RESIDUE   000      9
CONECT      C      3 O    OA   OXT
CONECT      O      1 C
CONECT      OA     2 C    CB
CONECT      CB     4 OA   HB   HBA  HBB
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HXT    1 OXT
END   
HET    000              9
HETNAM     000 methyl hydrogen carbonate
FORMUL      000    C2 H4 O3

RESIDUE   001     87
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  O03
CONECT      C04    3 C03  C05  O04
CONECT      C05    3 C04  C06  O05
CONECT      C06    3 C01  C05 H061
CONECT      O03    2 C03  C07
CONECT      C07    4 O03 H071 H072 H073
CONECT      O04    2 C04  C08
CONECT      C08    4 O04 H081 H082 H083
CONECT      O05    2 C05  C09
CONECT      C09    4 O05 H091 H092 H093
CONECT      C10    4 C01  F10  F11  C11
CONECT      F10    1 C10
CONECT      F11    1 C10
CONECT      C11    3 C10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11  C12  C16
CONECT      C12    4 N12  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N12  C15  C17 H161
CONECT      C17    3 C16  O17  O18
CONECT      O17    1 C17
CONECT      O18    2 C17  C18
CONECT      C18    4 O18  C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N23 H231
CONECT      N23    2 C23  C24
CONECT      C24    3 N23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C22  C25 H261
CONECT      C27    4 C18  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT     H021    1 C02
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
END   
HET    001             87
HETSYN     001 FKB-001
HETNAM     001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP
HETNAM   2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR
HETNAM   3 001 OPYL)-BUTYL ESTER
FORMUL      001    C35 H42 F2 N2 O6

RESIDUE   002     67
CONECT      C1     4 C2   C6   N3   H1
CONECT      C2     4 C1   C3   C12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 N3   C22  O4
CONECT      C6     3 C1   O6   N2
CONECT      C7     4 C8   C11  N2   H7
CONECT      C8     4 C7   C13  H81  H82
CONECT      C9     3 C10  N1   O3
CONECT      C10    4 C9   C22 H101 H102
CONECT      C11    3 C7   O1   O5
CONECT      C12    4 C2  H121 H122 H123
CONECT      N3     3 C1   C5   HN3
CONECT      O6     1 C6
CONECT      O1     1 C11
CONECT      O2     2 N1   HO2
CONECT      C13    4 C8   C20  C21  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      N1     3 C9   O2   HN1
CONECT      O3     1 C9
CONECT      C22    4 C5   C10  C23  H22
CONECT      C23    4 C22  C14 H231 H232
CONECT      O4     1 C5
CONECT      N2     3 C6   C7   HN2
CONECT      O5     2 C11  HO5
CONECT      C14    3 C23  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT      HO2    1 O2
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    002             67
HETNAM     002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL
HETNAM   2 002 EUCYL-L-LEUCINE
FORMUL      002    C23 H35 N3 O6

RESIDUE   003     58
CONECT      C2     3 O11  N3   N1
CONECT      O11    1 C2
CONECT      N3     3 C2   C7   C4
CONECT      C7     4 N3   C8  H7C1 H7C2
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C4     3 N3   N16  C5
CONECT      N16    2 C4   N15
CONECT      N15    3 N16  C23  C14
CONECT      C23    4 N15  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C30  C28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C28  H33
CONECT      C28    3 C29  C33  C27
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C14    3 N15  C17  C5
CONECT      C17    3 C14  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  N20  H21
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C5     3 C4   C14  C6
CONECT      C6     3 C5   O13  N1
CONECT      O13    1 C6
CONECT      N1     3 C2   C6   C12
CONECT      C12    4 N1  H121 H122 H123
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    003             58
HETNAM     003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3
HETNAM   2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D
HETNAM   3 003 IONE
FORMUL      003    C26 H25 N5 O2

RESIDUE   004     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CE     3 CD1  CD2  HE
CONECT      CD1    3 CE   CG1  HD1
CONECT      CD2    3 CE   CG2  HD2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HE     1 CE
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    004             20
HETSYN     004 L-Phenylglycine
HETNAM     004 (2S)-amino(phenyl)ethanoic acid
FORMUL      004    C8 H9 N1 O2

RESIDUE   005     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CB1  HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    CB1  OB2  HA
CONECT      CD     3 CG   CE1  CE2
CONECT      CG     4 CD   CB1  HG   HGA
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB1    4 N    CA   CG   HB1
CONECT      OB2    2 CA  HOB2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CH   CE1  HZ1
CONECT      CZ2    3 CH   CE2  HZ2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HB1    1 CB1
CONECT     HOB2    1 OB2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    005             27
HETNAM     005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      005    C10 H13 N1 O3

RESIDUE   006     86
CONECT      N2     3 C20  C48  HN2
CONECT      C20    4 N2   C21  C28  H20
CONECT      O20    2 C28 HO20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      O21    1 C29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C20  O20  C29  H28
CONECT      C29    3 O21  C28  N50
CONECT      N30    3 C31  C55 HN30
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      C40    3 C41  C47  H40
CONECT      O40    1 C48
CONECT      C41    3 C40  C42  H41
CONECT      O41    2 C45  C49
CONECT      C42    3 C41  C43  C45
CONECT      C43    4 C42  H43 H43A H43B
CONECT      C44    4 C46  H44 H44A H44B
CONECT      C45    3 O41  C42  C46
CONECT      C46    3 C44  C45  C47
CONECT      C47    3 C40  C46  H47
CONECT      C48    3 N2   O40  C49
CONECT      C49    4 O41  C48  H49 H49A
CONECT      C50    4 N50  S50  H50 H50A
CONECT      N50    3 C29  C50  C54
CONECT      O50    1 C55
CONECT      S50    2 C50  C51
CONECT      C51    4 S50  C52  C53  C54
CONECT      C52    4 C51  H52 H52A H52B
CONECT      C53    4 C51  H53 H53A H53B
CONECT      C54    4 N50  C51  C55  H54
CONECT      C55    3 N30  O50  C54
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN30    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
END   
HET    006             86
HETSYN     006 KNI-10006
HETNAM     006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-
HETNAM   2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca
HETNAM   4 006 rboxamide
FORMUL      006    C35 H41 N3 O6 S1

RESIDUE   007     30
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C4  H2C1 H2C2
CONECT      C3     4 C1   C5   C6   C12
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C3   C4  H5C1 H5C2
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    007             30
HETSYN     007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE
HETNAM     007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
FORMUL      007    C12 H17 N1

RESIDUE   008     48
CONECT      F7     1 C1
CONECT      C1     3 F7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C8     4 C6   C9  H8C1 H8C2
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C19  C15
CONECT      C19    4 N14  C18 H191 H192
CONECT      C18    3 C19  C20  C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C17    3 C18  C23  C16
CONECT      C23    3 C22  C17  H23
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N14  C16  C24  H15
CONECT      C24    3 C15  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    008             48
HETNAM     008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4
HETNAM   2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
FORMUL      008    C20 H22 F1 N3 O2

RESIDUE   009     88
CONECT      C      3 O    N    C30
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 CA   OG   C2   H1
CONECT      OG     2 C1   HOG
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C20  HN2
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N27
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C25  C28  C29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      C29    4 N27  H29 H29A H29B
CONECT      C30    4 C    N31  C35  C51
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 C30  N34  H35 H35A
CONECT      C36    4 N34  C41  H36 H36A
CONECT      C41    3 C36  C42  C43
CONECT      C42    3 C41  C45  H42
CONECT      C43    3 C41  C44  H43
CONECT      C44    3 C43  C46  H44
CONECT      C45    3 C42  C46  H45
CONECT      C46    3 C44  C45  H46
CONECT      C51    4 C30  C56  H51 H51A
CONECT      C52    3 C53  C57  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  C57
CONECT      C57    3 C52  C56  H57
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 C1
CONECT      HOG    1 OG
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN31    1 N31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H57    1 C57
END   
HET    009             88
HETNAM     009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam
HETNAM   2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4
HETNAM   3 009 -carboxamide
FORMUL      009    C37 H43 N5 O3

RESIDUE   00A     49
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    1 P
CONECT      O3P    2 P    CC
CONECT      CC     3 O3P  C1C  O2
CONECT      C1C    3 CC   C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C CL4A  C5C
CONECT     CL4A    1 C4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      O2     1 CC
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HO2P    1 O2P
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    00A             49
HETNAM     00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp
HETNAM   2 00A horyl]adenosine
FORMUL      00A    C17 H17 Cl1 N5 O8 P1

RESIDUE   00B     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  SG3
CONECT      CD     4 N    SG3  HD   HDA
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      SG3    2 CB   CD
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    00B             21
HETNAM     00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      00B    C6 H11 N1 O2 S1

RESIDUE   00C     17
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    O4
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     4 CB   OD2  O3   OD1
CONECT      OD2    1 SG
CONECT      O3     1 SG
CONECT      O4     2 C    H6
CONECT      OD1    2 SG  HOD1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H6     1 O4
CONECT     HOD1    1 OD1
END   
HET    00C             17
HETSYN     00C D-Cysteine sulfinic acid
HETNAM     00C 3-sulfo-D-alanine
FORMUL      00C    C3 H7 N1 O5 S1

RESIDUE   00D     22
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB1  CB2  HA
CONECT      CB1    4 CA   CD1  CD2  CD3
CONECT      CB2    4 CA   HB2 HB2A HB2B
CONECT      CD1    4 CB1  HD1 HD1A HD1B
CONECT      CD2    4 CB1  HD2 HD2A HD2B
CONECT      CD3    4 CB1  HD3 HD3A HD3B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
END   
HET    00D             22
HETNAM     00D (2R)-3,3-dimethylbutan-2-amine
FORMUL      00D    C6 H15 N1

RESIDUE   00E     21
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    NB   HAA  HAB
CONECT      NB     3 CA   CD1  CD2
CONECT      OZ     2 CE1  CE2
CONECT      CD1    4 NB   CE1  HD1 HD1A
CONECT      CD2    4 NB   CE2  HD2 HD2A
CONECT      CE1    4 OZ   CD1  HE1 HE1A
CONECT      CE2    4 OZ   CD2  HE2 HE2A
CONECT      OXT    2 C    HXT
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HXT    1 OXT
END   
HET    00E             21
HETNAM     00E morpholin-4-ylacetic acid
FORMUL      00E    C6 H11 N1 O3

RESIDUE   00F     36
CONECT      N13    3 C15 HN13 HN1A
CONECT      C15    4 N13  C16  P33  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      P33    4 C15  O36  C37  OP3
CONECT      O36    2 P33 HO36
CONECT      C37    4 P33  C39  H37 H37A
CONECT      C39    4 C37  C40  C45  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C45    3 C39  O46  OXT
CONECT      O46    1 C45
CONECT      OP3    1 P33
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
xxCONECT     HO36    1 O36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      OXT    2 C45  HXT
CONECT      HXT    1 OXT
END   
HET    00F             36
HETNAM     00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph
HETNAM   2 00F oryl]-2-methylpropanoic acid
FORMUL      00F    C12 H18 N1 O4 P1

RESIDUE   00G     31
CONECT      C17    3 C16  N13  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  N13  H14
CONECT      N13    3 C17  C14  C12
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C11    4 C12  O10  H11 H11A
CONECT      O10    2 C11  C3
CONECT      C3     3 O10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C9   C6
CONECT      C9     3 C5   C8   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      HN7    1 N7
END   
HET    00G             31
HETNAM     00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
FORMUL      00G    C14 H14 N2 O1

RESIDUE   00H     33
CONECT      N12    3 C13 HN12 HN1A
CONECT      C13    4 N12  C14  P21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      P21    4 C13  O22  O23  C24
CONECT      O22    2 P21 HO22
CONECT      O23    1 P21
CONECT      C24    4 P21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  O27  OXT
CONECT      O27    1 C26
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      OXT    2 C26  HXT
CONECT      HXT    1 OXT
END   
HET    00H             33
HETNAM     00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]
HETNAM   2 00H propanoic acid
FORMUL      00H    C11 H16 N1 O4 P1

RESIDUE   00I     77
CONECT      C      3 O    N1   CA
CONECT      N      3 S    CA   HN
CONECT      O      1 C
CONECT      S      4 N    C2   O1S  O2S
CONECT      C1     3 C2   C9   H1
CONECT      N1     3 C    CA1  HN1
CONECT      O1     1 C21
CONECT      C2     3 S    C1   C3
CONECT      N2     3 C21  C22  C62
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CF     3 CZ   NG1  NG2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 CF   CE1  CE2
CONECT      C10    3 C4   C5   C9
CONECT      O1S    1 S
CONECT      C21    3 O1   N2   CA1
CONECT      C22    4 N2   C32  H22 H22A
CONECT      O2S    1 S
CONECT      C32    4 C22  C42  H32 H32A
CONECT      C42    4 C32  C52  H42 H42A
CONECT      C52    4 C42  C62  H52 H52A
CONECT      C62    4 N2   C52  H62 H62A
CONECT      CA1    4 N1   C21  CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CD2    3 CE2  CG1  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      OE1    1 CD
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG1    3 CB1  CD1  CD2
CONECT      NG1    2 CF  HNG1
CONECT      NG2    3 CF  HNG2 HNGA
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      OE2    2 CD  HOE2
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNG1    1 NG1
CONECT     HNG2    1 NG2
CONECT     HNGA    1 NG2
CONECT     HOE2    1 OE2
END   
HET    00I             77
HETNAM     00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y
HETNAM   2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin
HETNAM   3 00I e
FORMUL      00I    C30 H35 N5 O6 S1

RESIDUE   00J     61
CONECT      O30    1 C26
CONECT      C26    3 O30  N28  C25
CONECT      N28    3 C26  C2   H28
CONECT      C2     4 N28 H21C H22C H23C
CONECT      C25    3 C26  C21  C17
CONECT      C21    3 C25  C6   C24
CONECT      C6     3 C21  C4   H6
CONECT      C24    3 C21  O31  C10
CONECT      O31    2 C24  C17
CONECT      C17    3 C25  O31  C1
CONECT      C1     4 C17 H11C H12C H13C
CONECT      C10    3 C24  C19  H10
CONECT      C19    3 C10  C4   O34
CONECT      C4     3 C6   C19  H4
CONECT      O34    2 C19  C22
CONECT      C22    3 O34  C7   C20
CONECT      C7     3 C22  C8   H7
CONECT      C20    3 C22  C5   C23
CONECT      C5     3 C20  C3   H5
CONECT      C23    3 C20  N27  C9
CONECT      N27    2 C23  C8
CONECT      C8     3 C7   N27  H8
CONECT      C9     3 C23  C18  H9
CONECT      C18    3 C9   C3   O33
CONECT      C3     3 C5   C18  H3
CONECT      O33    2 C18  C16
CONECT      C16    4 O33  C15 H161 H162
CONECT      C15    4 C16  N29 H151 H152
CONECT      N29    3 C15  C11  C12
CONECT      C11    4 N29  C13 H111 H112
CONECT      C12    4 N29  C14 H121 H122
CONECT      C14    4 C12  O32 H141 H142
CONECT      O32    2 C14  C13
CONECT      C13    4 C11  O32 H131 H132
CONECT      H28    1 N28
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    00J             61
HETSYN     00J PF-00337210
HETNAM     00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y
HETNAM   2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
FORMUL      00J    C26 H27 N3 O5

RESIDUE   00K     82
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C      4 O    CA   CX   H40
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   H41
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   H42
CONECT      CG     4 CB   CD   HG   H43
CONECT      CX     3 C    OX   NX
CONECT      OX     1 CX
CONECT      NZ     3 CE   HNZ  H44
CONECT      C1X    4 C6X  C2X  NX   H1X
CONECT      C6X    4 C1X  C5X  H6X H6XA
CONECT      C5X    4 C6X  C4X  H5X H5XA
CONECT      C4X    4 C5X  C3X  H4X H4XA
CONECT      C3X    4 C4X  C2X  H3X H3XA
CONECT      C2X    4 C1X  C3X  H2X H2XA
CONECT      NX     3 CX   C1X  HNX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HNZ    1 NZ
CONECT      H40    1 C
CONECT      H41    1 CB
CONECT      H42    1 CE
CONECT      H43    1 CG
CONECT      H44    1 NZ
CONECT      H6X    1 C6X
CONECT      H5X    1 C5X
CONECT      H4X    1 C4X
CONECT      H3X    1 C3X
CONECT      H2X    1 C2X
CONECT      HNX    1 NX
CONECT      H1X    1 C1X
CONECT     H2XA    1 C2X
CONECT     H3XA    1 C3X
CONECT     H4XA    1 C4X
CONECT     H5XA    1 C5X
CONECT     H6XA    1 C6X
END   
HET    00K             82
HETSYN     00K MOL-106
HETNAM     00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-
HETNAM   2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-
HETNAM   3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide
FORMUL      00K    C28 H44 N6 O4

RESIDUE   00L     84
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C      4 O    CA   C9X  H41
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    H42
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      O1X    1 C9X
CONECT      C9X    3 C    O1X  N1X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      C1X    3 C6X  C2X  C7X
CONECT      C6X    3 C1X  C5X  H6X
CONECT      C5X    3 C6X  C4X  H5X
CONECT      C4X    3 C5X  C3X  H4X
CONECT      C3X    3 C4X  C2X  H3X
CONECT      C2X    3 C1X  C3X  H2X
CONECT      C7X    4 C1X  C8X  H7X H7XA
CONECT      C8X    4 C7X  N1X  H8X H8XA
CONECT      N1X    3 C9X  C8X HN1X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H41    1 C
CONECT      H42    1 O
CONECT      H6X    1 C6X
CONECT      H5X    1 C5X
CONECT      H4X    1 C4X
CONECT      H3X    1 C3X
CONECT      H2X    1 C2X
CONECT      H7X    1 C7X
CONECT     H7XA    1 C7X
CONECT      H8X    1 C8X
CONECT     H8XA    1 C8X
CONECT     HN1X    1 N1X
END   
HET    00L             84
HETSYN     00L MOL-126
HETNAM     00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(
HETNAM   2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl
HETNAM   3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa
HETNAM   4 00L mide
FORMUL      00L    C30 H42 N8 O4

RESIDUE   00M     27
CONECT      C60    4 N    C61  C68  H60
CONECT      N      3 C60  H    H2
CONECT      O60    2 C68 HO60
CONECT      C61    4 C60  C62  H61 H61A
CONECT      O      1 C
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C68    4 C60  O60  C    H68
CONECT      C      3 O    C68  OXT
CONECT      H60    1 C60
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HO60    1 O60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    00M             27
HETNAM     00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      00M    C10 H13 N1 O3

RESIDUE   00N     70
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   N
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C      4 O    CA   C1X  H33
CONECT      N      3 C8   CA   HN
CONECT      O      2 C    H34
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C1X    3 C    N1X  S1X
CONECT      N1X    2 C1X  C2X
CONECT      S1X    2 C1X  C3X
CONECT      C2X    3 N1X  C3X  H2X
CONECT      C3X    3 S1X  C2X  H3X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H33    1 C
CONECT      H34    1 O
END   
HET    00N             70
HETSYN     00N MOL-127
HETNAM     00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(
HETNAM   2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr
HETNAM   3 00N o-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
FORMUL      00N    C24 H34 N8 O3 S1

RESIDUE   00O     33
CONECT      C37    3 C26  C7   H37
CONECT      C26    3 C37  C25  H26
CONECT      C25    3 C26  C34  H25
CONECT      C34    3 C25  C23  H34
CONECT      C23    3 C34  C7   H23
CONECT      C7     3 C37  C23  CB
CONECT      CB     4 C7   CA   C1   HB1
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C1     3 CB   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2A
CONECT      H37    1 C37
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT      H23    1 C23
CONECT      HB1    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2A    1 C2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    00O             33
HETNAM     00O beta-phenyl-D-phenylalanine
FORMUL      00O    C15 H15 N1 O2

RESIDUE   00P     62
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C18  HN1
CONECT      C2     4 C1   C3   C7   H2
CONECT      N2     3 C5   HN2 HN2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N2   C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C2   C6   H7   H7A
CONECT      N07    3 C08  C12  C31
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 N11  C16  C18  H17
CONECT      C18    3 N1   C17  O19
CONECT      O19    1 C18
CONECT      C31    4 N07  C32  H31 H31A
CONECT      C32    4 C31  S33  H32 H32A
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    00P             62
HETNAM     00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2
HETNAM   2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr
HETNAM   3 00P iazolo[1,2-a]pyridazine-5-carboxamide
FORMUL      00P    C22 H29 N5 O5 S1

RESIDUE   00Q     73
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NX
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NX     3 C    CAX  CDX
CONECT      CAX    4 NX   CX   CBX  HAX
CONECT      CX     3 CAX  OX   NY
CONECT      OX     1 CX
CONECT      CBX    4 CAX  CGX  HBX HBXA
CONECT      CGX    4 CBX  CDX  HGX  H17
CONECT      CDX    4 NX   CGX  HDX  H12
CONECT      CY     4 OY   CAY  C17  HY
CONECT      NY     3 CX   CAY  HNY
CONECT      OY     2 CY   HOY
CONECT      CAY    4 CY   NY   CBY  HAY
CONECT      CBY    4 CAY  CGY  HBY HBYA
CONECT      CDY    4 NEY  CGY  HDY HDYA
CONECT      NEY    3 CDY  CZY HNEY
CONECT      CGY    4 CBY  CDY  HGY HGYA
CONECT      NH1    2 CZY HNH1
CONECT      NH2    3 CZY HNH2 HNHA
CONECT      CZY    3 NEY  NH1  NH2
CONECT      S1     2 C17  C71
CONECT      N11    2 C17  C21
CONECT      C17    3 CY   S1   N11
CONECT      C21    3 N11  C31  C71
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 S1   C21  C61
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HAX    1 CAX
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HGX    1 CGX
CONECT      H17    1 CGX
CONECT      HDX    1 CDX
CONECT      H12    1 CDX
CONECT     HNH1    1 NH1
CONECT      HY     1 CY
CONECT      HNY    1 NY
CONECT      HOY    1 OY
CONECT      HAY    1 CAY
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HDY    1 CDY
CONECT     HDYA    1 CDY
CONECT     HNEY    1 NEY
CONECT      HGY    1 CGY
CONECT     HGYA    1 CGY
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
END   
HET    00Q             73
HETSYN     00Q RWJ-30353
HETNAM     00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd
HETNAM   2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
FORMUL      00Q    C27 H35 N7 O3 S1

RESIDUE   00R     66
CONECT      C01    4 C02  C06  H01 H01A
CONECT      C02    4 C01  C03  N20  H02
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  C22  H05
CONECT      C06    4 C01  C05  H06 H06A
CONECT      N07    3 C08  C12  C31
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 N11  C16  C18  H17
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C02  C18 HN20
CONECT      C22    3 C05  N23  C26
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25  H26
CONECT      N27    3 C24 HN27 HN2A
CONECT      C31    4 N07  C32  H31 H31A
CONECT      C32    4 C31  S33  H32 H32A
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HN23    1 N23
END   
HET    00R             66
HETNAM     00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1
HETNAM   2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro
HETNAM   3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
FORMUL      00R    C24 H29 N7 O5 S1

RESIDUE   00S     22
CONECT      N23    3 C16 HN23  H2
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C24  H21
CONECT      C24    3 C21  C27  C19
CONECT      C27    3 C24  N35  N34
CONECT      N35    2 C27 HN35
CONECT      N34    3 C27 HN34 HN3A
CONECT      C19    3 C24  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN35    1 N35
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H2     1 N23
END   
HET    00S             22
HETNAM     00S 4-(aminomethyl)benzenecarboximidamide
FORMUL      00S    C8 H11 N3

RESIDUE   00T     22
CONECT      N19    3 C10 HN19  H2
CONECT      C10    4 N19  C6   H10 H10A
CONECT      C6     3 C10  C5   C7
CONECT      C5     3 C6   C32  C4
CONECT      C32    4 C5   N33  H32 H32A
CONECT      N33    3 C32 HN33 HN3A
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C7
CONECT      CL1    1 C2
CONECT      C7     3 C6   C2   H7
CONECT     HN19    1 N19
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H2     1 N19
END   
HET    00T             22
HETNAM     00T (4-chlorobenzene-1,2-diyl)dimethanamine
FORMUL      00T    C8 H11 Cl1 N2

RESIDUE   00U     40
CONECT      C1     4 C2   N2   C8   H1
CONECT      N1     3 N2   C3   C4
CONECT      O1     1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C1   N1   C7
CONECT      O2     1 C8
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   C7   C9
CONECT      C7     3 O1   N2   C6
CONECT      C8     3 C1   O2   OXT
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
END   
HET    00U             40
HETNAM     00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2
HETNAM   2 00U -a]pyridazine-1-carboxylic acid
FORMUL      00U    C15 H19 N3 O3

RESIDUE   00V     28
CONECT      C      4 O    CA   CX   H40
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   H41
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   H42
CONECT      CG     4 CB   CD   HG   H43
CONECT      CX     3 C    OX   OXT
CONECT      OX     1 CX
CONECT      NZ     3 CE   HNZ  H44
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HNZ    1 NZ
CONECT      H40    1 C
CONECT      H41    1 CB
CONECT      H42    1 CE
CONECT      H43    1 CG
CONECT      H44    1 NZ
CONECT      H2     1 N
CONECT      OXT    2 CX   HXT
CONECT      HXT    1 OXT
END   
HET    00V             28
HETNAM     00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
FORMUL      00V    C7 H16 N2 O3

RESIDUE   00W     30
CONECT      C      4 O    CA   CX   H41
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    H42
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      OX     1 CX
CONECT      CX     3 C    OX   OXT
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H41    1 C
CONECT      H42    1 O
CONECT      H2     1 N
CONECT      OXT    2 CX   HXT
CONECT      HXT    1 OXT
END   
HET    00W             30
HETNAM     00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-
HETNAM   2 00W hexonic acid
FORMUL      00W    C7 H16 N4 O3

RESIDUE   00X     22
CONECT      N30    3 C31 HN30 HN3A
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    00X             22
HETNAM     00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
FORMUL      00X    C9 H11 N1 O1

RESIDUE   00Y     33
CONECT      C      4 O    CA   C1X  H33
CONECT      N      3 CA   HN   H2
CONECT      O      2 C    H34
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C1X    3 C    N1X  S1X
CONECT      N1X    2 C1X  C2X
CONECT      S1X    2 C1X  C3X
CONECT      C2X    3 N1X  C3X  H2X
CONECT      C3X    3 S1X  C2X  H3X
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      H33    1 C
CONECT      H34    1 O
CONECT      H2     1 N
END   
HET    00Y             33
HETNAM     00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl
HETNAM   2 00Y ]guanidine
FORMUL      00Y    C9 H17 N5 O1 S1

RESIDUE   011     25
CONECT      C5     4 C4   C6   HAA HAAA
CONECT      C4     4 C5   C3   HAB HABA
CONECT      O      1 C1
CONECT      C6     4 C5   C7   HAU HAUA
CONECT      C3     4 C4   C2   HAV HAVA
CONECT      C7     4 C6   N    HAW HAWA
CONECT      C2     4 C3   C1   HAX HAXA
CONECT      N      3 C7  HNBA  H2
CONECT      C1     3 O    C2   OXT
CONECT      HAA    1 C5
CONECT     HAAA    1 C5
CONECT      HAB    1 C4
CONECT     HABA    1 C4
CONECT      HAU    1 C6
CONECT     HAUA    1 C6
CONECT      HAV    1 C3
CONECT     HAVA    1 C3
CONECT      HAW    1 C7
CONECT     HAWA    1 C7
CONECT      HAX    1 C2
CONECT     HAXA    1 C2
CONECT     HNBA    1 N
CONECT      H2     1 N
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    011             25
HETNAM     011 7-aminoheptanoic acid
FORMUL      011    C7 H15 N1 O2

RESIDUE   012     79
CONECT      C      3 O    N    C30
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 CA   OG   C2   H1
CONECT      OG     2 C1   HOG
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C20  HN2
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N27
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C25  C28  C29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      C29    4 N27  H29 H29A H29B
CONECT      C30    4 C    N31  C35  H30
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 C30  N34  H35 H35A
CONECT      C36    4 N34  C41  H36 H36A
CONECT      C41    3 C36  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  O47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C43  C48
CONECT      C48    4 O47  H48 H48A H48B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 C1
CONECT      HOG    1 OG
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     HN31    1 N31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    012             79
HETSYN     012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl
HETSYN   2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino
HETSYN   3 012 )-2-hydroxy-propyl]-amide
HETNAM     012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am
HETNAM   2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol
HETNAM   3 012 idine-4-carboxamide
FORMUL      012    C31 H39 N5 O4

RESIDUE   013     15
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   S3   C6
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     4 C2   O7   H61 H62A
CONECT      O7     2 C6   C10
CONECT      C10    3 O7   O24  OXT
CONECT      O24    1 C10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    013             15
HETNAM     013 1,3-thiazol-5-ylmethyl hydrogen carbonate
FORMUL      013    C5 H5 N1 O3 S1

RESIDUE   014     25
CONECT      F      1 C8
CONECT      CL     1 C10
CONECT      C1     3 O1   C2   O2
CONECT      N1     2 N2   C3
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 N1   C4   C5
CONECT      O2     1 C1
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C5   C6   HN3
CONECT      C4     3 C2   N2   H4
CONECT      N4     2 C5   C12
CONECT      C5     3 N2   N3   N4
CONECT      C6     3 N3   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 F    C7   C10
CONECT      C10    3 CL   C8   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N4   C6   C11
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HN3    1 N3
END   
HET    014             25
HETNAM     014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-
HETNAM   2 014 4-carboxylic acid
FORMUL      014    C11 H6 Cl1 F1 N4 O2

RESIDUE   015     45
CONECT      N11    3 C12  H11  H2
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C44  N58  H15
CONECT      C26    4 C12  C28 H261 H262
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13  HO4
CONECT      C44    4 C15  C45 H441 H442
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C15  H58  H1
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HO4    1 O41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H58    1 N58
CONECT      H2     1 N11
CONECT      H1     1 N58
END   
HET    015             45
HETNAM     015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
FORMUL      015    C18 H24 N2 O1

RESIDUE   016     86
CONECT      N30    3 C31  C55 HN30
CONECT      O30    2 C35 HO30
CONECT      C31    4 N30  C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O30  C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      C40    3 O40  C41  N60
CONECT      O40    1 C40
CONECT      C41    4 C40  O41  H41 H41A
CONECT      O41    2 C41  C42
CONECT      C42    3 O41  C43  C48
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  H44 H44A H44B
CONECT      C45    3 C43  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C42  C47  C49
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C50    4 N50  S50  H50 H50A
CONECT      N50    3 C50  C54  C69
CONECT      O50    1 C55
CONECT      S50    2 C50  C51
CONECT      C51    4 S50  C52  C53  C54
CONECT      C52    4 C51  H52 H52A H52B
CONECT      C53    4 C51  H53 H53A H53B
CONECT      C54    4 N50  C51  C55  H54
CONECT      C55    3 N30  O50  C54
CONECT      C60    4 N60  C61  C68  H60
CONECT      N60    3 C40  C60 HN60
CONECT      O60    2 C68 HO60
CONECT      C61    4 C60  C62  H61 H61A
CONECT      O61    1 C69
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C68    4 C60  O60  C69  H68
CONECT      C69    3 N50  O61  C68
CONECT     HN30    1 N30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT      H60    1 C60
CONECT     HN60    1 N60
CONECT     HO60    1 O60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
END   
HET    016             86
HETSYN     016 KNI-10772
HETNAM     016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-
HETNAM   2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 016 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca
HETNAM   4 016 rboxamide
FORMUL      016    C35 H41 N3 O6 S1

RESIDUE   017     75
CONECT      N1     3 C2   H11  H12
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38 H321 H322
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 N20
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    017             75
HETSYN     017 Darunavir, TMC114, UIC-94017
HETNAM     017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[
HETNAM   2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD
HETNAM   3 017 ROXYPROPYLCARBAMATE
FORMUL      017    C27 H37 N3 O7 S1

RESIDUE   018     29
CONECT      OAR    1 NAQ
CONECT      NAQ    3 OAR  OAP  CAI
CONECT      OAP    1 NAQ
CONECT      CAI    3 NAQ  CAH  CAJ
CONECT      CAH    3 CAI  CAD  HAH
CONECT      CAD    3 CAH  CAC  CAE
CONECT      CAC    4 CAD  FAA  FAG  FAB
CONECT      FAA    1 CAC
CONECT      FAG    1 CAC
CONECT      FAB    1 CAC
CONECT      CAJ    3 CAI  CAF  NAK
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    4 NAK  CAM  HAL HALA
CONECT      CAM    3 CAL  CAN  CAS
CONECT      CAN    3 CAM  SAO  HAN
CONECT      SAO    2 CAN  CAT
CONECT      CAT    3 SAO  CAS  HAT
CONECT      CAS    3 CAM  CAT  HAS
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
END   
HET    018             29
HETNAM     018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil
HETNAM   2 018 ine
FORMUL      018    C12 H9 F3 N2 O2 S1

RESIDUE   019     28
CONECT      C21    3 N74  O76  OXT
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77 H751 H752
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85 H861 H862 H863
CONECT      C90    4 C85 H901 H902 H903
CONECT      C95    4 N74 H951 H952 H953
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H903    1 C90
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    019             28
HETNAM     019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami
HETNAM   2 019 c acid
FORMUL      019    C9 H14 N2 O2 S1

RESIDUE   01A     99
CONECT      O7A    2 P3A HO7A
CONECT      P3A    4 O7A  O9A  O8A O3A'
CONECT      O9A    2 P3A HO9A
CONECT      O8A    1 P3A
CONECT     O3A'    2 P3A C3A'
CONECT     C3A'    4O3A' C2A' C4A' H3A'
CONECT     C2A'    4C3A' O2A' C1A' H2A'
CONECT     O2A'    2C2A' H2AA
CONECT     C1A'    4C2A'  N9A O4A' H1A'
CONECT      N9A    3C1A'  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C4A  C2A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT     O4A'    2C1A' C4A'
CONECT     C4A'    4C3A' O4A' C5A' H4A'
CONECT     C5A'    4C4A' O5A' H5A' H5AA
CONECT     O5A'    2C5A'  P1A
CONECT      P1A    4O5A'  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HO2A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      CAP    4 CBP  OAP  C9P  HAP
CONECT      OAP    2 CAP HOAP
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HN8P
CONECT      C7P    4 N8P  C6P  H7P H7PA
CONECT      C6P    4 C7P  C5P  H6P H6PA
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HN4P
CONECT      C3P    4 N4P  C2P  H3P H3PA
CONECT      C2P    4 C3P  S1P  H2P H2PA
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C    H1   H1A
CONECT      C      3 C1   O2   C1'
CONECT      O2     1 C
CONECT      C1'    3 C    C6   C2
CONECT      C6     3 C1'  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1'  C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3  CL4A
CONECT     CL4A    1 C4
xxCONECT     HO7A    1 O7A
xxCONECT     HO9A    1 O9A
CONECT     H3A'    1C3A'
CONECT     H2A'    1C2A'
CONECT     H2AA    1O2A'
CONECT     H1A'    1C1A'
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     H4A'    1C4A'
CONECT     H5A'    1C5A'
CONECT     H5AA    1C5A'
xxCONECT     HO2A    1 O2A
xxCONECT     HO5A    1 O5A
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT     HN8P    1 N8P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT     HN4P    1 N4P
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    01A             99
HETNAM     01A 4-Chlorophenacyl-coenzyme A
FORMUL      01A    C29 H41 Cl1 N7 O17 P3 S1

RESIDUE   01B     27
CONECT      C1     4 C2   N2   C6   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C1   HN2 HN2A
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   OXT  O3
CONECT      OXT    2 C3   HXT
CONECT      C6     4 C1   C7   H6   H6A
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    01B             27
HETNAM     01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
FORMUL      01B    C10 H13 N1 O3

RESIDUE   01C     32
CONECT      N      3 CA   HN3  H2
CONECT      CA     4 N    CB   C    H25
CONECT      CB     4 CA   CG  H261 H262
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H30
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2 HN33
CONECT      CZ2    3 CE2  CH2  H34
CONECT      CH2    3 CZ2  CZ3  H35
CONECT      CZ3    3 CH2  CE3  H36
CONECT      CE3    3 CD2  CZ3  H37
CONECT      C      3 CA   O    C1
CONECT      O      1 C
CONECT      C1     4 C    F11  F12  C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      C2     4 C1   F21  F22  F23
CONECT      F21    1 C2
CONECT      F22    1 C2
CONECT      F23    1 C2
CONECT      HN3    1 N
CONECT      H25    1 CA
CONECT     H261    1 CB
CONECT     H262    1 CB
CONECT      H30    1 CD1
CONECT     HN33    1 NE1
CONECT      H34    1 CZ2
CONECT      H35    1 CH2
CONECT      H36    1 CZ3
CONECT      H37    1 CE3
CONECT      H2     1 N
END   
HET    01C             32
HETNAM     01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen
HETNAM   2 01C tan-3-one
FORMUL      01C    C13 H11 F5 N2 O1

RESIDUE   01E     87
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB   H11  H12  H13
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CG3    4 CB   H31  H32  H33
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    CB1  C1   HA
CONECT      CB1    4 CA1 CG11 CG21 CG31
CONECT     CG11    4 CB1 HG11 HG12 HG13
CONECT     CG21    4 CB1 HG21 HG22 HG23
CONECT     CG31    4 CB1 HG31 HG32 HG33
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     3 CB2  OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    3 ND2  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CE2    3 ND2  CH2  HE2
CONECT      CH2    3 CH1  CE2  HH2
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  H2
CONECT      CA3    4 N2   C3   CB3  HA4
CONECT      C3     4 CA3  O3   C11  H43
CONECT      O3     2 C3   H44
CONECT      CB3    4 CA3  HB1 HB21 HB31
CONECT      C11    3 C3   O11  N21
CONECT      O11    1 C11
CONECT      N21    3 C11  C31  HN2
CONECT      C31    4 N21  C4  H311 H321
CONECT      C4     3 C31  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   I7   C8
CONECT      I7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H13    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 CG3
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HG31    1CG31
CONECT     HG32    1CG31
CONECT     HG33    1CG31
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HE2    1 CE2
CONECT      HH2    1 CH2
CONECT      H2     1 N2
CONECT      HA4    1 CA3
CONECT      HB1    1 CB3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT      HN2    1 N21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H43    1 C3
CONECT      H44    1 O3
END   
HET    01E             87
HETSYN     01E BILC 821
HETNAM     01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-
HETNAM   2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y
HETNAM   3 01E l]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimeth
HETNAM   4 01E yl-butanamide
FORMUL      01E    C31 H44 I1 N5 O6

RESIDUE   01F     12
CONECT      C      3 O    O1   OXT
CONECT      O      1 C
CONECT      O1     2 C    C1
CONECT      C1     4 O1   C2  H241 H242
CONECT      C2     4 C1  H251 H252 H253
CONECT     H241    1 C1
CONECT     H242    1 C1
CONECT     H251    1 C2
CONECT     H252    1 C2
CONECT     H253    1 C2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    01F             12
HETNAM     01F ethyl hydrogen carbonate
FORMUL      01F    C3 H6 O3

RESIDUE   01G     61
CONECT      CAA    4 CAC  NAE HAA1 HAA2
CONECT      CAC    4 CAA  OAF HAC1 HAC2
CONECT      OAF    2 CAC  CAD
CONECT      CAD    4 OAF  CAB HAD1 HAD2
CONECT      CAB    4 CAD  NAE HAB1 HAB2
CONECT      NAE    3 CAA  CAB  C8
CONECT      C8     3 NAE  N7   N9
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    2 PA  HO2A
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB  HO2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O3G  O1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      O1G    2 PG  HO1G
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO1G    1 O1G
END   
HET    01G             61
HETNAM     01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat
HETNAM   2 01G e)
FORMUL      01G    C14 H23 N6 O15 P3

RESIDUE   01H     20
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 N6   HN7  H2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H2     1 N7
END   
HET    01H             20
HETNAM     01H 4-hydrazinylbutan-1-amine
FORMUL      01H    C4 H13 N3

RESIDUE   01I     30
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAK
CONECT      CAC    3 CAB  CAD  OAM
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  CAN
CONECT      CAH    3 CAG  CAI  OAP
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAK    3 CAB  CAL  HAK
CONECT      CAL    3 CAK  OAM  CAR
CONECT      OAM    2 CAC  CAL
CONECT      CAN    3 CAG  CAO  HAN
CONECT      CAO    3 CAN  OAP  CAQ
CONECT      OAP    2 CAH  CAO
CONECT      CAQ    3 CAO  OAT  OAU
CONECT      CAR    3 CAL  OAS  OAV
CONECT      OAS    1 CAR
CONECT      OAT    2 CAQ HOAT
CONECT      OAU    1 CAQ
CONECT      OAV    2 CAR HOAV
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HOAT    1 OAT
CONECT     HOAV    1 OAV
END   
HET    01I             30
HETNAM     01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
FORMUL      01I    C16 H8 O6

RESIDUE   01J     50
CONECT      C10    3 O10  C11  OXT
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    4 C11  C21  C31  H12
CONECT      N13    3 C11  C14  HN3
CONECT      C14    4 N13  O14  N41  H14
CONECT      O14    2 C14  HO4
CONECT      C21    3 C12  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N41    3 C14  C42  C46
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  C46 H451 H452
CONECT      C46    4 N41  C45 H461 H462
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N13
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    01J             50
HETNAM     01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe
HETNAM   2 01J nylalanine
FORMUL      01J    C20 H24 N2 O4

RESIDUE   01K    117
CONECT      O1     2 P2   HO1
CONECT      P2     4 O1   O3   O37  O38
CONECT      O3     2 P2   P4
CONECT      P4     4 O3   O5   O35  O36
CONECT      O5     2 P4   C6
CONECT      C6     4 O5   C7   H6   H6A
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    3 C10  N13  O34
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  N17  O33
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22  H21 H21A
CONECT      C22    3 C21  NZ   O32
CONECT      NZ     3 C22  CE   HNZ
CONECT      CE     4 NZ   CD   HE   HEA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   C61  HN
CONECT      C      3 CA   O    N64
CONECT      O      1 C
CONECT      O33    1 C16
CONECT      O34    1 C12
CONECT      O35    1 P4
CONECT      O36    2 P4  HO36
CONECT      O37    1 P2
CONECT      O38    2 P2   C39
CONECT      C40    4 C41  C39  O60  H40
CONECT      C41    4 C40  O42  C47  H41
CONECT      O45    2 P43 HO45
CONECT      O46    2 P43 HO46
CONECT      C54    3 N50  C53  N55
CONECT      C63    4 C61  H63 H63A H63B
CONECT      C61    3 N    C63  O62
CONECT      O62    1 C61
CONECT      N64    3 C   HN64 HN6A
CONECT      O32    1 C22
CONECT      C39    4 O38  C40  H39 H39A
CONECT      O60    2 C40  C49
CONECT      O42    2 C41  P43
CONECT      P43    4 O45  O46  O42  O44
CONECT      O44    1 P43
CONECT      C47    4 C41  O48  C49  H47
CONECT      O48    2 C47 HO48
CONECT      C49    4 O60  C47  N50  H49
CONECT      N50    3 C54  C49  C51
CONECT      C51    3 N50  N52  H51
CONECT      N52    2 C51  C53
CONECT      C53    3 C54  N52  C58
CONECT      N55    2 C54  C56
CONECT      C56    3 N55  N57  H56
CONECT      N57    2 C56  C58
CONECT      C58    3 C53  N57  N59
CONECT      N59    3 C58 HN59 HN5A
xxCONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HNZ    1 NZ
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
xxCONECT     HO36    1 O36
CONECT      H40    1 C40
CONECT      H41    1 C41
xxCONECT     HO45    1 O45
xxCONECT     HO46    1 O46
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     H63B    1 C63
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H47    1 C47
CONECT     HO48    1 O48
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H56    1 C56
CONECT     HN59    1 N59
CONECT     HN5A    1 N59
END   
HET    01K            117
HETSYN     01K Lysine-COENZYME A derivative
HETNAM     01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p
HETNAM   2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car
HETNAM   3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi
HETNAM   4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
FORMUL      01K    C31 H53 N10 O19 P3 S1

RESIDUE   01L     24
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21 H22A
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   B    N6   H5
CONECT      B      3 C5   O1A  O1B
CONECT      O1A    2 B    HOA
CONECT      O1B    2 B    HOB
CONECT      N6     3 C5   HN6  H2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOA    1 O1A
CONECT      HOB    1 O1B
CONECT      HN6    1 N6
CONECT      H2     1 N6
END   
HET    01L             24
HETNAM     01L [(1R)-1-amino-4-methoxybutyl]boronic acid
FORMUL      01L    C5 H14 B1 N1 O3

RESIDUE   01M     25
CONECT      C27    3 O28  C29  OXT
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  C34  H29
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C35
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 N31  N37  N36
CONECT      N37    2 C35  HN7
CONECT      N36    3 C35 HN61 HN62
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HN7    1 N37
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    01M             25
HETNAM     01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid
FORMUL      01M    C7 H13 N3 O2

RESIDUE   01N     35
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H13
CONECT      CB     4 CA   CG  H141 H142
CONECT      CG     4 CB   CD1  CD2  H15
CONECT      CD1    4 CG   CE1 H161 H162
CONECT      CE1    4 CD1  CZ  H171 H172
CONECT      CZ     4 CE1  CE2 H181 H182
CONECT      CE2    4 CZ   CD2 H191 H192
CONECT      CD2    4 CG   CE2 H201 H202
CONECT      N      3 CA   C1   H5
CONECT      C1     4 N    C2  H211 H212
CONECT      C2     3 C1   O21  O22
CONECT      O21    2 C2   HO2
CONECT      O22    1 C2
CONECT      H13    1 CA
CONECT     H141    1 CB
CONECT     H142    1 CB
CONECT      H15    1 CG
CONECT     H161    1 CD1
CONECT     H162    1 CD1
CONECT     H171    1 CE1
CONECT     H172    1 CE1
CONECT     H181    1 CZ
CONECT     H182    1 CZ
CONECT     H191    1 CE2
CONECT     H192    1 CE2
CONECT     H201    1 CD2
CONECT     H202    1 CD2
CONECT      H5     1 N
CONECT     H211    1 C1
CONECT     H212    1 C1
CONECT      HO2    1 O21
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    01N             35
HETNAM     01N N-(carboxymethyl)-3-cyclohexyl-D-alanine
FORMUL      01N    C11 H19 N1 O4

RESIDUE   01O     23
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C4
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 N2   C5   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C3   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   HN3  H2
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 N3
END   
HET    01O             23
HETNAM     01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
FORMUL      01O    C7 H12 N4

RESIDUE   01P     56
CONECT      C1     3 C23  C24  H1
CONECT      N1     3 C3   C5   C15
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H2   H2A
CONECT      N2     3 C18  C24  HN2
CONECT      O2     2 C14  C17
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     2 C21  C22
CONECT      C4     3 N4   N5   N6
CONECT      N4     2 C4   C23
CONECT      C5     4 N1   C6   H5   H5A
CONECT      N5     2 C4   C24
CONECT      C6     4 O1   C5   H6   H6A
CONECT      N6     3 C4   C12  HN6
CONECT      C7     3 C8   C20  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C21  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 N6   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O2   C13  C15
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 O2   H17 H17A H17B
CONECT      C18    3 N2   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C7   C19  C21
CONECT      C21    3 N3   C10  C20
CONECT      C22    3 N3   C18  H22
CONECT      C23    3 C1   N4   H23
CONECT      C24    3 C1   N2   N5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    01P             56
HETSYN     01P None
HETNAM     01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli
HETNAM   2 01P n-3-yl)pyrimidine-2,4-diamine
FORMUL      01P    C24 H24 N6 O2

RESIDUE   01Q     23
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C3
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   HN3  H2
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 N3
END   
HET    01Q             23
HETNAM     01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
FORMUL      01Q    C7 H12 N4

RESIDUE   01R     21
CONECT      N19    3 C20  H19  H2
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    4 C20  N27 H301 H302
CONECT      N27    3 C30  C21  H27
CONECT      C21    3 N27  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H2     1 N19
END   
HET    01R             21
HETNAM     01R N-(pyridin-4-yl)ethane-1,2-diamine
FORMUL      01R    C7 H11 N3

RESIDUE   01S     43
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1 HB11 HB21  HB3
CONECT      N2     3 C2   CA2  H1
CONECT      CA2    4 N2   C3   HA2  HA3
CONECT      C3     3 CA2  O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   HN1  HN2
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT      HN1    1 N3
CONECT      HN2    1 N3
END   
HET    01S             43
HETNAM     01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany
HETNAM   2 01S lglycinamide
FORMUL      01S    C12 H22 N4 O5

RESIDUE   01T     56
CONECT      C5     3 C6   N4   C11
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C10  C9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C15    3 C16  C3   C14
CONECT      C17    3 O19  O18  C16
CONECT      C20    3 C21  C26  C14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C20  C25  H26
CONECT      O19    2 C17 HO19
CONECT      O18    1 C17
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C3     3 C15  C2   N4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N4     2 C5   C3
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C11    3 C5   C12  C14
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12 HN13 HN1A
CONECT      C14    3 C15  C20  C11
CONECT      C25    3 C26  C23  H25
CONECT      C23    3 C22  C24  C25
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     HO19    1 O19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H25    1 C25
END   
HET    01T             56
HETSYN     01T TAK-100
HETNAM     01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me
HETNAM   2 01T thylphenyl)pyridin-3-yl]acetic acid
FORMUL      01T    C22 H30 N2 O2

RESIDUE   01U     18
CONECT      N25    3 C26  H25  H2
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  S34  C29
CONECT      S34    2 C30  C33
CONECT      C33    3 S34  N35  N32
CONECT      N35    3 C33 H351 H352
CONECT      N32    2 C33  C29
CONECT      C29    3 C30  N32  C28
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      H25    1 N25
CONECT      H31    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H2     1 N25
END   
HET    01U             18
HETNAM     01U 1,3-benzothiazole-2,6-diamine
FORMUL      01U    C7 H7 N3 S1

RESIDUE   01V     17
CONECT      N'     3 CA'  HN'  H2
CONECT      CA'    4 N'   CB' HA11 HA12
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  CL1
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL2
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL1    1 CG'
CONECT      CL2    1 CDB
CONECT      HN'    1 N'
CONECT     HA11    1 CA'
CONECT     HA12    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      H2     1 N'
END   
HET    01V             17
HETNAM     01V 1-(2,5-dichlorophenyl)methanamine
FORMUL      01V    C7 H7 Cl2 N1

RESIDUE   01W     32
CONECT      O52    1 N5
CONECT      N5     3 O52  O5   C5
CONECT      O5     1 N5
CONECT      C5     3 N5   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N3   C2
CONECT      N3     3 C3   O32  O3
CONECT      O32    1 N3
CONECT      O3     1 N3
CONECT      C2     3 C7   C3   N13
CONECT      N13    3 C2   C1  HN13
CONECT      C1     4 N13  CB   H11  H21
CONECT      CB     4 C1   CA   H1B  H2B
CONECT      CA     4 CB   N    C    HA
CONECT      N      4 CA   H1N  H2N  H3N
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     HN13    1 N13
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      H3N    1 N
END   
HET    01W             32
HETNAM     01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
FORMUL      01W    C10 H12 N4 O6

RESIDUE   01X     24
CONECT      N'     3 CA'  H'   H2
CONECT      CA'    4 N'   CB' HA'1 HA'2
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  OL
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL     1 CDB
CONECT      OL     2 CG'  CF
CONECT      CF     4 OL   CH   HF1  HF2
CONECT      CH     3 CF   OH   OXT
CONECT      OH     1 CH
CONECT      H'     1 N'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      H2     1 N'
CONECT      OXT    2 CH   HXT
CONECT      HXT    1 OXT
END   
HET    01X             24
HETNAM     01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid
FORMUL      01X    C9 H10 Cl1 N1 O3

RESIDUE   01Y     22
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   OXT
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C45  H47 H47A
CONECT      C45    4 C44  C47  H45 H45A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    01Y             22
HETNAM     01Y (cyclopentyloxy)acetic acid
FORMUL      01Y    C7 H12 O3

RESIDUE   01Z     25
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   OXT
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    01Z             25
HETNAM     01Z (cyclohexyloxy)acetic acid
FORMUL      01Z    C8 H14 O3

RESIDUE   020     29
CONECT      FAB    1 CAC
CONECT      CAC    4 FAB  FAG  FAA  CAD
CONECT      FAG    1 CAC
CONECT      FAA    1 CAC
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  NAQ  CAJ
CONECT      NAQ    3 CAI  OAR  OAP
CONECT      OAR    1 NAQ
CONECT      OAP    1 NAQ
CONECT      CAJ    3 CAF  CAI  NAK
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    4 NAK  CAM  HAL HALA
CONECT      CAM    3 CAL  CAS  OAN
CONECT      CAS    3 CAM  CAT  HAS
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  CAT  HAO
CONECT      CAT    3 CAS  CAO  HAT
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
END   
HET    020             29
HETNAM     020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
FORMUL      020    C12 H9 F3 N2 O3

RESIDUE   021     23
CONECT      C14    3 O32  C15  OXT
CONECT      O32    1 C14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    021             23
HETNAM     021 N-cyclopentylglycine
FORMUL      021    C7 H13 N1 O2

RESIDUE   022     53
CONECT      C1     3 N2   N5   H1
CONECT      N2     3 C1   C3   C11
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C11    3 N2   C13  C17
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      C24    3 C15  C26  N29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  C35
CONECT      N29    3 C24  C28  C45
CONECT      C35    4 C28  C37  H35 H35A
CONECT      C37    4 C35  C38  H37 H37A
CONECT      C38    3 C37  O41  O43
CONECT      O41    1 C38
CONECT      O43    2 C38 HO43
CONECT      C45    3 N29  C47  C51
CONECT      C47    3 C45  C48  C64
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C58
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C45  C50  H51
CONECT      C58    3 C49  O59  N62
CONECT      O59    1 C58
CONECT      N62    3 C58 HN62 HN6A
CONECT      C64    4 C47  H64 H64A H64B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO43    1 O43
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
END   
HET    022             53
HETSYN     022 N6022
HETNAM     022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y
HETNAM   2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid
FORMUL      022    C24 H22 N4 O3

RESIDUE   023     61
CONECT      C25    4 N18 H251 H252 H253
CONECT      N18    3 C25  C14  H18
CONECT      C14    3 N18  O19  C10
CONECT      O19    1 C14
CONECT      C10    4 C14  C15  N5   H10
CONECT      C15    4 C10  C22  C21  C20
CONECT      C22    4 C15 H221 H222 H223
CONECT      C21    4 C15 H211 H212 H213
CONECT      C20    4 C15 H201 H202 H203
CONECT      N5     3 C10  C2   H5
CONECT      C2     3 N5   O6   C1
CONECT      O6     1 C2
CONECT      C1     4 C2   C3   C4   H1
CONECT      C3     4 C1   C8   N7   H3
CONECT      C8     4 C3  H81C H82C H83C
CONECT      N7     3 C3   O12  C11
CONECT      O12    2 N7   H12
CONECT      C11    3 N7   O16  H11
CONECT      O16    1 C11
CONECT      C4     4 C1   C9  H41C H42C
CONECT      C9     4 C4   C13 H91C H92C
CONECT      C13    4 C9   C17 H131 H132
CONECT      C17    3 C13  C23  C24
CONECT      C23    3 C17  C26  H23
CONECT      C26    3 C23  C28  H26
CONECT      C28    3 C26  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C17  C27  H24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H18    1 N18
CONECT      H10    1 C10
CONECT      H5     1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H12    1 O12
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    023             61
HETNAM     023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE
HETNAM   2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
FORMUL      023    C21 H33 N3 O4

RESIDUE   024     47
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N27    3 C11  C28 HN27
CONECT      C28    4 N27  C30  C34  H28
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C28  C33 H341 H342
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    024             47
HETNAM     024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL
HETNAM   2 024 ]THIOPHENE-2-CARBOXYLIC ACID
FORMUL      024    C19 H20 Br1 N1 O5 S1

RESIDUE   025     19
CONECT      C1     3 S11  C2   C10
CONECT      S11    4 C1   O24  O25  O1
CONECT      O24    1 S11
CONECT      O25    1 S11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   F61  F1   F6
CONECT      F61    1 C6
CONECT      F1     1 C6
CONECT      F6     1 C6
CONECT      C10    3 C1   C5   H10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      O1     2 S11  H1
CONECT      H1     1 O1
END   
HET    025             19
HETNAM     025 3-(trifluoromethyl)benzenesulfonic acid
FORMUL      025    C7 H5 F3 O3 S1

RESIDUE   026     27
CONECT      N26    3 C27  C31  H2
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    4 N29  C33 H321 H322
CONECT      C33    4 C32  C8  H331 H332
CONECT      C8     4 C33  N9  H8C1 H8C2
CONECT      N9     3 C8  H9N1 H9N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H2     1 N26
END   
HET    026             27
HETNAM     026 3-(piperazin-1-yl)propan-1-amine
FORMUL      026    C7 H17 N3

RESIDUE   027     55
CONECT      N1     2 N2   C3
CONECT      N2     3 N1   C4   C19
CONECT      C3     3 N1   C6   N8
CONECT      C4     3 N2   C5   O18
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C3   C5   C16
CONECT      C7     3 N8   C9   N11
CONECT      N8     3 C3   C7   HN8
CONECT      C9     3 C7   C15  H9
CONECT      N10    3 N11  C15 HN10
CONECT      N11    2 C7   N10
CONECT      N12    3 C14  C21  C22
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 N12  C13  C20
CONECT      C15    3 C9   N10  C26
CONECT      C16    3 C6   C20  H16
CONECT      N17    3 C23  C24  C25
CONECT      O18    1 C4
CONECT      C19    4 N2   C27  C28  H19
CONECT      C20    3 C14  C16  H20
CONECT      C21    4 N12  C24  H21 H21A
CONECT      C22    4 N12  C23  H22 H22A
CONECT      C23    4 N17  C22  H23 H23A
CONECT      C24    4 N17  C21  H24 H24A
CONECT      C25    4 N17  H25 H25A H25B
CONECT      C26    4 C15  H26 H26A H26B
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C28    4 C19  H28 H28A H28B
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN10    1 N10
END   
HET    027             55
HETNAM     027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl
HETNAM   2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one
FORMUL      027    C20 H27 N7 O1

RESIDUE   028     34
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  PAO  PAP  OAD
CONECT      PAO    4 CAN  OAE  OAF  OAB
CONECT      OAE    1 PAO
CONECT      OAF    2 PAO HOAF
CONECT      OAB    2 PAO HOAB
CONECT      PAP    4 CAN  OAG  OAH  OAC
CONECT      OAG    2 PAP HOAG
CONECT      OAH    2 PAP HOAH
CONECT      OAC    1 PAP
CONECT      OAD    2 CAN HOAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
xxCONECT     HOAF    1 OAF
xxCONECT     HOAB    1 OAB
xxCONECT     HOAG    1 OAG
xxCONECT     HOAH    1 OAH
CONECT     HOAD    1 OAD
END   
HET    028             34
HETNAM     028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
FORMUL      028    C7 H18 O7 P2

RESIDUE   029     31
CONECT      C1     4 C6   C2  H11A  H12
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N11  N10
CONECT      N11    2 C9   H11
CONECT      N10    3 C9  H101 H102
CONECT      C5     4 C6   C4   H51 H52A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C12  C2   H3
CONECT      C12    3 C3   O13  OXT
CONECT      O13    1 C12
CONECT      C2     4 C1   C3   H21  H22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    029             31
HETNAM     029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
FORMUL      029    C9 H17 N3 O2

RESIDUE   02A     14
CONECT      N25    3 C28  C26  H2
CONECT      C28    4 N25  C29  C27  H28
CONECT      C29    3 C28  O30  OXT
CONECT      O30    1 C29
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 N25  C27 H261 H262
CONECT      H28    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H2     1 N25
CONECT      OXT    2 C29  HXT
CONECT      HXT    1 OXT
END   
HET    02A             14
HETNAM     02A (2S)-azetidine-2-carboxylic acid
FORMUL      02A    C4 H7 N1 O2

RESIDUE   02B     29
CONECT      S20    4 O21  O22  C11  O1
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C11    3 S20  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15  C10
CONECT      C17    4 C12 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C10    4 C16 H101 H102 H103
CONECT      O11    2 C14  C19
CONECT      C19    4 O11 H191 H192 H193
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      O1     2 S20  H1
CONECT      H1     1 O1
END   
HET    02B             29
HETNAM     02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid
FORMUL      02B    C10 H14 O4 S1

RESIDUE   02C     18
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C7
CONECT      S5     2 C1   C4
CONECT      C6     3 C2   N28  N29
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C7   HN8  H2
CONECT      N28    2 C6  HN28
CONECT      N29    3 C6  H291 H292
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H2     1 N8
END   
HET    02C             18
HETNAM     02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide
FORMUL      02C    C5 H8 N4 S1

RESIDUE   02D     19
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   N7   N8
CONECT      N7     2 C6   HN7
CONECT      N8     3 C6  HN81 HN82
CONECT      C9     4 C4   N10  H91  H92
CONECT      N10    3 C9  HN10  H1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT      H1     1 N10
END   
HET    02D             19
HETNAM     02D 5-(aminomethyl)thiophene-2-carboximidamide
FORMUL      02D    C6 H9 N3 S1

RESIDUE   02E     46
CONECT      OP1    2 P   HOP1
CONECT      OP4    2 P    H50
CONECT      OP3    2 P    C61
CONECT      C1     4 O2  HC11 HC12 HC13
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   P    N6   HC5
CONECT      O2     2 C1   C2
CONECT      C61    3 OP3 C411 C421
CONECT      OP2    2 P    C51
CONECT      C51    3 OP2  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      N6     3 C5   HN6  H1
CONECT     C411    3 C61 C451 H441
CONECT     C421    3 C61 C431 H451
CONECT     C431    3C421 C441 H461
CONECT     C441    3C431 C451  H47
CONECT     C451    3C411 C441  H48
xxCONECT     HOP1    1 OP1
xxCONECT      H50    1 OP4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      HN6    1 N6
CONECT     H441    1C411
CONECT     H451    1C421
CONECT     H461    1C431
CONECT      H47    1C441
CONECT      H48    1C451
CONECT      H1     1 N6
END   
HET    02E             46
HETNAM     02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met
HETNAM   2 02E hoxy-but-3-en-1-amine
FORMUL      02E    C17 H22 N1 O5 P1

RESIDUE   02F     25
CONECT      P      4 C5   OP1  OP2  OP3
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 P    C4   N6   H5
CONECT      N6     3 C5   HN6  H6
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 N6
END   
HET    02F             25
HETNAM     02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid
FORMUL      02F    C5 H14 N1 O4 P1

RESIDUE   02G     23
CONECT      C2     4 C3   C1   H01 H01A
CONECT      C7     4 C6   S    H02 H02A
CONECT      C6     4 C7   C5   H03 H03A
CONECT      C5     3 C6   C4   H04
CONECT      C4     3 C5   C3   H05
CONECT      C3     4 C2   C4   O2   H06
CONECT      C1     3 C2   O1   OXT
CONECT      O2     2 C3   H2
CONECT      O1     1 C1
CONECT      S      2 C7  HS30
CONECT      H01    1 C2
CONECT     H01A    1 C2
CONECT      H02    1 C7
CONECT     H02A    1 C7
CONECT      H03    1 C6
CONECT     H03A    1 C6
CONECT      H04    1 C5
CONECT      H05    1 C4
CONECT      H06    1 C3
CONECT     HS30    1 S
CONECT      H2     1 O2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    02G             23
HETNAM     02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
FORMUL      02G    C7 H12 O3 S1

RESIDUE   02H     54
CONECT      N1     3 C2   HN1  H1
CONECT      C4     4 C7   C3   H4   H4A
CONECT      C5     4 C15  C2   H5   H5A
CONECT      C7     4 C4   C8   N6   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C5   C20  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C2     4 N1   C5   C3   H2
CONECT      C3     4 C4   C2   O51  H3
CONECT      N6     3 C7   HN6  H6
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  C44
CONECT      C19    3 C20  C18  H19
CONECT      C44    3 C18  C45  C49
CONECT      C45    3 C44  N46  H45
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      O51    2 C3  HO51
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HO51    1 O51
CONECT      H1     1 N1
CONECT      H6     1 N6
END   
HET    02H             54
HETNAM     02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen
HETNAM   2 02H yl]hexan-3-ol
FORMUL      02H    C23 H27 N3 O1

RESIDUE   02I     34
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C8   C4'  O5'  H5'
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H1'    1 C1'
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    02I             34
HETNAM     02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H
HETNAM   2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat
HETNAM   3 02I e
FORMUL      02I    C10 H12 N5 O6 P1

RESIDUE   02J     14
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C5   N2
CONECT      N2     2 O1   C3
CONECT      C3     3 C4   N2   C41
CONECT      C41    3 C3   O42  OXT
CONECT      O42    1 C41
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      OXT    2 C41  HXT
CONECT      HXT    1 OXT
END   
HET    02J             14
HETNAM     02J 5-methyl-1,2-oxazole-3-carboxylic acid
FORMUL      02J    C5 H5 N1 O3

RESIDUE   02K     23
CONECT      O      1 C
CONECT      CD     4 CG   CE   HAP HAPA
CONECT      CG     4 CD   CB   HAQ HAQA
CONECT      CE     4 CD   CH   HAR HARA
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CH     4 CE   CA   HAT HATA
CONECT      N      3 CA   H    H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CB   CH   N    C
CONECT      HAP    1 CD
CONECT     HAPA    1 CD
CONECT      HAQ    1 CG
CONECT     HAQA    1 CG
CONECT      HAR    1 CE
CONECT     HARA    1 CE
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAT    1 CH
CONECT     HATA    1 CH
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02K             23
HETNAM     02K 1-aminocyclohexanecarboxylic acid
FORMUL      02K    C7 H13 N1 O2

RESIDUE   02L     32
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   C36 HD21
CONECT      C36    4 ND2  C37  H36 H36A
CONECT      C37    4 C36  C40  C38  C39
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02L             32
HETSYN     02L N-beta-neopentyl asparagine
HETNAM     02L N-(2,2-dimethylpropyl)-L-asparagine
FORMUL      02L    C9 H18 N2 O3

RESIDUE   02N     20
CONECT      C20    4 C21  N16  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C27  C25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C20 HN16  H2
CONECT      C23    3 C22  C24  H23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C24  C26  H25
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H25    1 C25
CONECT      H2     1 N16
END   
HET    02N             20
HETNAM     02N 1-(4-methylphenyl)methanamine
FORMUL      02N    C8 H11 N1

RESIDUE   02O     30
CONECT      C      3 CA   O    OXT
CONECT      C41    4 C40  H41 H41A H41B
CONECT      C40    4 C41  C42  C43  C37
CONECT      C42    4 C40  H42 H42A H42B
CONECT      C43    4 C40  H43 H43A H43B
CONECT      C37    3 C40  N36  N38
CONECT      N36    2 C37  C1
CONECT      N38    2 C37  O39
CONECT      O39    2 N38  C1
CONECT      C1     3 N36  O39  CB
CONECT      CB     4 C1   CA   HB1  HB2
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    02O             30
HETNAM     02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
FORMUL      02O    C9 H15 N3 O3

RESIDUE   02P     54
CONECT      N10    3 C8  HN10 HN1A
CONECT      C8     4 N10  C9   C7   H8
CONECT      C9     3 C8   O12  N11
CONECT      O12    1 C9
CONECT      C7     4 C8   C4   H7   H7A
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C26  H3
CONECT      C5     3 C4   C6   H5
CONECT      C26    3 C3   C1   H26
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C26  C6   H1
CONECT      N11    3 C9   C13  C14
CONECT      C13    4 N11  C17  C15  H13
CONECT      C17    3 C13  O28  N18
CONECT      O28    1 C17
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C14  H16 H16A
CONECT      C14    4 N11  C16  H14 H14A
CONECT      CL2    1 C23
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  C25  C27
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 CL2  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N21  C24  H25
CONECT      C27    4 N21  H27 H27A H27B
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H26    1 C26
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    02P             54
HETNAM     02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met
HETNAM   2 02P hyl]-L-prolinamide
FORMUL      02P    C21 H26 Cl1 N4 O2 1+

RESIDUE   02Q     24
CONECT      C28    3 C9   O29  OXT
CONECT      C38    4 C33  H38 H38A H38B
CONECT      C33    3 C38  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C36  H37
CONECT      C36    3 C37  C32  H36
CONECT      C32    3 C33  C36  C31
CONECT      C31    4 C32  C9   H31 H31A
CONECT      C9     4 C28  C31  H9   H9A
CONECT      O29    1 C28
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      OXT    2 C28  HXT
CONECT      HXT    1 OXT
END   
HET    02Q             24
HETNAM     02Q 3-(2-methylphenyl)propanoic acid
FORMUL      02Q    C10 H12 O2

RESIDUE   02R     17
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL7
CONECT      C8     4 N30  C1   H8   H8A
CONECT      N30    3 C8  HN30  H1
CONECT      C1     3 C6   C8   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      CL7    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN30    1 N30
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 N30
END   
HET    02R             17
HETNAM     02R 1-(2-chlorophenyl)methanamine
FORMUL      02R    C7 H8 Cl1 N1

RESIDUE   02S     29
CONECT      C8     3 C27  C34  C30
CONECT      C27    3 C8   O28  OXT
CONECT      O28    1 C27
CONECT      C34    3 C8   C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C30    3 C8   C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  O35
CONECT      O35    2 C32  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    02S             29
HETNAM     02S 4-(benzyloxy)benzoic acid
FORMUL      02S    C14 H12 O3

RESIDUE   02T     17
CONECT      C4     3 C5   S3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      S3     2 C4   C1
CONECT      C1     3 C6   S3   C2
CONECT      C2     4 C1   N29  H2   H2A
CONECT      N29    3 C2  HN29  H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN29    1 N29
CONECT      H1     1 N29
END   
HET    02T             17
HETNAM     02T 1-(3-methylthiophen-2-yl)methanamine
FORMUL      02T    C6 H9 N1 S1

RESIDUE   02U     51
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CH3    4 C    H1   H2   C1
CONECT      HXT    1 OXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      C1     4 CH3  C2   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   C7   H13  H14
CONECT      C7     3 C6   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  C14  H23
CONECT      C13    4 C12  H24  H25  H26
CONECT      C14    4 C12  C15  H27  H28
CONECT      C15    4 C14  H29  H30  H31
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
END   
HET    02U             51
HETNAM     02U 14-methylhexadec-9-enoic acid
FORMUL      02U    C17 H32 O2

RESIDUE   02V     25
CONECT      N      3 C1   CA   H2
CONECT      C1     4 N    H17 H17A H17B
CONECT      CA     4 N    C19  C    H18
CONECT      C19    3 CA   C20  C21
CONECT      C20    3 C19  C22  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 C20  C24  H1
CONECT      C23    3 C21  C24  O2
CONECT      C24    3 C22  C23  O1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     2 C23 HO81
CONECT      H17    1 C1
CONECT     H17A    1 C1
CONECT     H17B    1 C1
CONECT      H18    1 CA
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO81    1 O2
CONECT      H2     1 N
CONECT      H1     1 C22
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      O1     2 C24  H3
CONECT      H3     1 O1
END   
HET    02V             25
HETNAM     02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
FORMUL      02V    C9 H11 N1 O4

RESIDUE   02W     26
CONECT      C1     4 C2   N4   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   HN1  H3
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  N4
CONECT      N3     2 C14  C20
CONECT      N4     3 C1   C19  C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H3     1 N1
END   
HET    02W             26
HETNAM     02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
FORMUL      02W    C10 H13 N3

RESIDUE   02X     23
CONECT      C3     3 O1   C4   OXT
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   C8   C9   H6
CONECT      C7     3 C5   O2   O3
CONECT      O2     1 C7
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      OXT    2 C3   HXT
CONECT      HXT    1 OXT
CONECT      O3     2 C7   H1
CONECT      H1     1 O3
END   
HET    02X             23
HETNAM     02X (2S)-2-(propan-2-yl)butanedioic acid
FORMUL      02X    C7 H12 O4

RESIDUE   02Y     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   HA   C1
CONECT      C2     4 CA   C3   HB1  HB2
CONECT      C3     4 C2   C4   H8   H9
CONECT      C4     3 C3   O2   C6
CONECT      O      1 C1
CONECT      O2     1 C4
CONECT      C6     4 C4   N2   H42  H10
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 C2
CONECT      HB2    1 C2
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      N2     2 C6   N3
CONECT      N3     1 N2
CONECT      H42    1 C6
CONECT      H2     1 N
CONECT      H10    1 C6
CONECT      C1     3 CA   O    OXT
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    02Y             22
HETNAM     02Y 6-diazonio-5-oxo-L-norleucine
FORMUL      02Y    C6 H10 N3 O3 1+

RESIDUE   02Z     26
CONECT      C1     3 C12  O21  N22
CONECT      N1     2 C13  C14
CONECT      S1     2 C12  C14
CONECT      N2     3 C13  HN2 HN2A
CONECT      N3     3 C14  C15  HN3
CONECT      C12    3 C1   S1   C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    1 C1
CONECT      N22    3 C1  HN22 HN2B
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2B    1 N22
END   
HET    02Z             26
HETNAM     02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
FORMUL      02Z    C10 H10 N4 O1 S1

RESIDUE   030     25
CONECT      C21    3 O22  O23  OXT
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  O41  H29
CONECT      C30    4 C26  C29  C31  H30
CONECT      C31    4 C24  C30  H31 H31A
CONECT      O41    2 C29 HO41
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO41    1 O41
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    030             25
HETNAM     030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura
HETNAM   2 030 n-5-yl hydrogen carbonate
FORMUL      030    C8 H12 O5

RESIDUE   031     81
CONECT      O39    2 C40  C2
CONECT      C40    4 O39  H40 H40A H40B
CONECT      C2     3 O39  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  N15  H13
CONECT      C14    4 C13  C47  H14 H14A
CONECT      N15    3 C13  C45 HN15
CONECT      C45    3 N15  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C14  C45  H47 H47A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C25
CONECT      C24    4 C25  C31  H24 H24A
CONECT      C25    4 O23  C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    031             81
HETNAM     031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,
HETNAM   2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[
HETNAM   3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
FORMUL      031    C30 H39 N3 O8 S1

RESIDUE   032     51
CONECT      C10    3 C09  C11 CL13
CONECT      C15    3 N14  C16  H15
CONECT      C17    3 C16  C18  O19
CONECT      C20    3 C21  C18  F26
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C18  C23  F25
CONECT      C01    3 C02  C04  C07
CONECT      C02    3 C01  N03  H02
CONECT      N03    2 C02  C06
CONECT      C04    3 C01  C05  H04
CONECT      N14    3 C15  C06  H18
CONECT      C16    3 C15  C17  C05
CONECT      C05    3 C04  C16  C06
CONECT      C06    3 N03  N14  C05
CONECT      C07    3 C01  C08  C12
CONECT      C18    3 C17  C20  C24
CONECT      C23    3 C22  C24  H23
CONECT      F25    1 C24
CONECT      F26    1 C20
CONECT      N27    3 C21  S28 HN27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C10  C08  H09
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT     CL13    1 C10
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      O19    1 C17
CONECT      H18    1 N14
END   
HET    032             51
HETSYN     032 PLX4032
HETNAM     032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl
HETNAM   2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
FORMUL      032    C23 H18 Cl1 F2 N3 O3 S1

RESIDUE   033     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   C9   C41  H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C4   C12
CONECT      C14    3 C12  N15  O17
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C18  C22
CONECT      O17    1 C14
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C27    3 C20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  S37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      S37    4 C30  N38  O39  O40
CONECT      N38    3 S37  C41  H38
CONECT      O39    1 S37
CONECT      O40    1 S37
CONECT      C41    4 C7   N38  C42  H41
CONECT      C42    3 C41  O45  O50
CONECT      O45    1 C42
CONECT      O50    2 C42  H50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 N38
CONECT      H41    1 C41
CONECT      H50    1 O50
END   
HET    033             59
HETSYN     033 WAY033
HETNAM     033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL
HETNAM   2 033 -4-YL}SULFONYL)-L-VALINE
FORMUL      033    C26 H24 N2 O6 S1

RESIDUE   034     58
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      CL3    1 C30
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      CL6    1 C35
CONECT      C7     3 N6   C8   C29
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C25
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C24
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  C25
CONECT      C25    3 C17  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      C29    3 C7   C30  C35
CONECT      C30    3 CL3  C29  C32
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 CL6  C29  C34
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN21    1 N21
END   
HET    034             58
HETNAM     034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
FORMUL      034    C28 H22 Cl2 N2 O4

RESIDUE   035     35
CONECT      C1     3 C2   O8   O9
CONECT      C2     4 C1   C3   O10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O11  H7   H7A
CONECT      O8     2 C1   HO8
CONECT      O9     1 C1
CONECT      O10    2 C2   P12
CONECT      O11    2 C7   P16
CONECT      P12    4 O10  O13  O14  O15
CONECT      O13    1 P12
CONECT      O14    2 P12 HO14
CONECT      O15    2 P12 HO15
CONECT      P16    4 O11  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
xxCONECT     HO14    1 O14
xxCONECT     HO15    1 O15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    035             35
HETNAM     035 (2S)-2,7-bis(phosphonooxy)heptanoic acid
FORMUL      035    C7 H16 O10 P2

RESIDUE   036     35
CONECT      C1     3 C2   O8   O9
CONECT      C2     4 C1   C3   O10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O11  H7   H7A
CONECT      O8     1 C1
CONECT      O9     2 C1   HO9
CONECT      O10    2 C2   P12
CONECT      O11    2 C7   P16
CONECT      P12    4 O10  O13  O14  O15
CONECT      O13    2 P12 HO13
CONECT      O14    1 P12
CONECT      O15    2 P12 HO15
CONECT      P16    4 O11  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO9    1 O9
xxCONECT     HO13    1 O13
xxCONECT     HO15    1 O15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    036             35
HETNAM     036 (2R)-2,7-bis(phosphonooxy)heptanoic acid
FORMUL      036    C7 H16 O10 P2

RESIDUE   037     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   H
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CBE  HB2
CONECT      CG     4 CB   CD   CD2  HG2
CONECT      CBE    4 CB   CBF  HBE HBEA
CONECT      CBF    4 CBE  CD2  HBF HBFA
CONECT      CD     4 N    CG   HD2  HD3
CONECT      CD2    4 CG   CBF  H1  HD2A
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HG2    1 CG
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 CD2
CONECT     HD2A    1 CD2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
END   
HET    037             24
HETNAM     037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic
HETNAM   2 037  acid
FORMUL      037    C8 H13 N1 O2

RESIDUE   038     98
CONECT      O1     1 C7
CONECT      O2     1 C4
CONECT      N3     3 C6   C7   HN3
CONECT      C4     3 O2   C5   N2
CONECT      N7     2 N6   C8
CONECT      C5     4 C4   C6   N8   H5
CONECT      N6     2 N7   N5
CONECT      C6     4 N3   C5   H6   H6A
CONECT      N5     2 N6   N4
CONECT      C7     3 O1   N3   C8
CONECT      N4     3 N5   C8   HN4
CONECT      C8     3 N7   C7   N4
CONECT      N8     3 C5   HN8 HN8A
CONECT      N2     3 C4   C3   HN2
CONECT      C3     4 N2   C2   C9   H3
CONECT      C2     3 C3   O3   N1
CONECT      O3     1 C2
CONECT      C9     4 C3   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      N1     3 C2   C1   HN1
CONECT      C1     4 N1   C19  C12  H1
CONECT      C19    3 C1   O4   N9
CONECT      O4     1 C19
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C18    4 C13  H18 H18A H18B
CONECT      O5     2 C20  HO5
CONECT      O6     1 C29
CONECT      N9     3 C19  C21  HN9
CONECT      C20    4 O5   C21  C22  C29
CONECT      C21    4 N9   C20  H21 H21A
CONECT      C22    4 C20  C52  H22 H22A
CONECT      C23    3 C24  C28  C52
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 O6   C20  N10
CONECT      C52    4 C22  C23  H52 H52A
CONECT      C36    3 O8   O7   C34
CONECT      O8     1 C36
CONECT      O7     2 C36  HO7
CONECT      C34    3 C36  C33  C35
CONECT      C33    3 C34  C30  H33
CONECT      C30    3 C33  C31  N10
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C35  H32
CONECT      C35    3 C34  C32  H35
CONECT      N10    3 C29  C30 HN10
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN4    1 N4
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HO5    1 O5
CONECT      HN9    1 N9
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      HO7    1 O7
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     HN10    1 N10
END   
HET    038             98
HETNAM     038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2
HETNAM   2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth
HETNAM   3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h
HETNAM   4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid
FORMUL      038    C34 H46 N10 O8

RESIDUE   039     46
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      OAT    2 CAU  CAP
CONECT      CAP    3 OAT  CAQ  CAH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAJ  HAR
CONECT      CAJ    3 CAR  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAP  CAI  NAG
CONECT      NAG    3 CAH  CAF  CAO
CONECT      CAF    3 NAG  OAB  CAE
CONECT      OAB    1 CAF
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    3 CAE  CL   CAC
CONECT      CL     1 CAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  NAN
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAG  NAN  CAS
CONECT      CAS    4 CAO  S6  HAS1 HAS2
CONECT      S6     2 CAS  C6
CONECT      C6     3 S6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
END   
HET    039             46
HETSYN     039 PIK-39
HETNAM     039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN
HETNAM   2 039 YL)QUINAZOLIN-4(3H)-ONE
FORMUL      039    C21 H15 Cl1 N6 O2 S1

RESIDUE   03A     29
CONECT      NAA    3 CAM  CAN HNAA
CONECT      NAE    3 CAH HNAE  H2
CONECT      CAH    4 NAE  CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAM  OBR
CONECT      CAJ    4 CAH  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    3 NAA  CAI  OBS
CONECT      CAN    4 NAA  CAO  CAP  HAN
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAN  CAO  HAP HAPA
CONECT      OBS    1 CAM
CONECT     HNAA    1 NAA
CONECT     HNAE    1 NAE
CONECT      H2     1 NAE
CONECT      HAH    1 CAH
CONECT      OBR    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    03A             29
HETNAM     03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide
FORMUL      03A    C9 H16 N2 O2

RESIDUE   03B    113
CONECT      N1     3 C2   C3   C26
CONECT      N2     3 C27  C28  C39
CONECT      N3     3 C29  C30  C40
CONECT      N4     3 C4   C36  C46
CONECT      N5     3 O2   O6   C43
CONECT      S1     4 N7   O3   O4   C42
CONECT      N6     3 C41  C47  H46
CONECT      N7     3 S1   C34  H62
CONECT      S2     2 C31  C35
CONECT      C1     4 C36  HAA HAAA HAAB
CONECT      C2     4 N1   HAB HABA HABB
CONECT      C3     4 N1   HAC HACA HACB
CONECT      C4     4 N4   HAD HADA HADB
CONECT      O1     1 C32
CONECT      O2     1 N5
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C32 HOAI
CONECT      O6     1 N5
CONECT      CL1    1 C33
CONECT      C5     3 C6   C7   HAL
CONECT      C6     3 C5   C13  HAM
CONECT      C7     3 C5   C14  HAN
CONECT      C8     3 C15  C18  HAO
CONECT      C9     3 C16  C33  HAP
CONECT      C10    3 C17  C33  HAQ
CONECT      C11    3 C19  C34  HAR
CONECT      C12    3 C20  C34  HAS
CONECT      C13    3 C6   C35  HAT
CONECT      C14    3 C7   C35  HAU
CONECT      C15    3 C8   C38  HAV
CONECT      C16    3 C9   C37  HAW
CONECT      C17    3 C10  C37  HAX
CONECT      C18    3 C8   C40  HAY
CONECT      C19    3 C11  C39  HAZ
CONECT      C20    3 C12  C39  HBA
CONECT      C21    3 C22  C41  HBB
CONECT      C22    3 C21  C42  HBC
CONECT      C23    3 C38  C40  HBD
CONECT      C24    3 C42  C43  HBE
CONECT      C25    4 C26  C47  HBF HBFA
CONECT      C26    4 N1   C25  HBG HBGA
CONECT      C27    4 N2   C29  HBH HBHA
CONECT      C28    4 N2   C30  HBI HBIA
CONECT      C29    4 N3   C27  HBJ HBJA
CONECT      C30    4 N3   C28  HBK HBKA
CONECT      C31    4 S2   C47  HBL HBLA
CONECT      C32    3 O1   O5   C44
CONECT      C33    3 CL1  C9   C10
CONECT      C34    3 N7   C11  C12
CONECT      C35    3 S2   C13  C14
CONECT      C36    3 N4   C1   C44
CONECT      C37    3 C16  C17  C46
CONECT      C38    3 C15  C23  C45
CONECT      C39    3 N2   C19  C20
CONECT      C40    3 N3   C18  C23
CONECT      C41    3 N6   C21  C43
CONECT      C42    3 S1   C22  C24
CONECT      C43    3 N5   C24  C41
CONECT      C44    3 C32  C36  C45
CONECT      C45    3 C38  C44  C46
CONECT      C46    3 N4   C37  C45
CONECT      C47    4 N6   C25  C31  HCE
CONECT      HAA    1 C1
CONECT     HAAA    1 C1
CONECT     HAAB    1 C1
CONECT      HAB    1 C2
CONECT     HABA    1 C2
CONECT     HABB    1 C2
CONECT      HAC    1 C3
CONECT     HACA    1 C3
CONECT     HACB    1 C3
CONECT      HAD    1 C4
CONECT     HADA    1 C4
CONECT     HADB    1 C4
CONECT     HOAI    1 O5
CONECT      HAL    1 C5
CONECT      HAM    1 C6
CONECT      HAN    1 C7
CONECT      HAQ    1 C10
CONECT      HAR    1 C11
CONECT      HAS    1 C12
CONECT      HAT    1 C13
CONECT      HAU    1 C14
CONECT      HAV    1 C15
CONECT      HAW    1 C16
CONECT      HAY    1 C18
CONECT      HAZ    1 C19
CONECT      HBA    1 C20
CONECT      HBB    1 C21
CONECT      HBC    1 C22
CONECT      HBE    1 C24
CONECT      HBF    1 C25
CONECT     HBFA    1 C25
CONECT      HBG    1 C26
CONECT     HBGA    1 C26
CONECT      HBH    1 C27
CONECT     HBHA    1 C27
CONECT      HBI    1 C28
CONECT     HBIA    1 C28
CONECT      HBJ    1 C29
CONECT     HBJA    1 C29
CONECT      HBK    1 C30
CONECT     HBKA    1 C30
CONECT      HBL    1 C31
CONECT     HBLA    1 C31
CONECT      HCE    1 C47
CONECT      H62    1 N7
CONECT      H46    1 N6
CONECT      HAO    1 C8
CONECT      HAP    1 C9
CONECT      HAX    1 C17
CONECT      HBD    1 C23
END   
HET    03B            113
HETNAM     03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam
HETNAM   2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)
HETNAM   3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth
HETNAM   4 03B yl-1H-pyrrole-3-carboxylic acid
FORMUL      03B    C47 H50 Cl1 N7 O6 S2

RESIDUE   03C     57
CONECT      N1     3 C2   C3   N4
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   C7   N8
CONECT      N4     2 N1   C9
CONECT      C5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C9   C13
CONECT      N8     3 C3   HN8 HN8A
CONECT      C9     3 N4   C7   H9
CONECT      C10    3 C5   C14  H10
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    3 C6   C14  H12
CONECT      C13    3 C7   C15  O16
CONECT      C14    3 C10  C12  H14
CONECT      C15    3 C13  C17  C18
CONECT      O16    1 C13
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C15  C20  H18
CONECT      C19    3 C17  C21  C22
CONECT      C20    3 C18  C22  H20
CONECT      C21    4 C19  C23  C24  H21
CONECT      C22    3 C19  C20  H22
CONECT      C23    4 C21  C25  H23 H23A
CONECT      C24    4 C21  C26  H24 H24A
CONECT      C25    4 C23  N27  H25 H25A
CONECT      C26    4 C24  N27  H26 H26A
CONECT      N27    3 C25  C26  S28
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28  H31 H31A H31B
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    03C             57
HETNAM     03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth
HETNAM   2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone
FORMUL      03C    C23 H26 N4 O3 S1

RESIDUE   03D     85
CONECT      C1     4 C2   O10  C14  H1
CONECT      C2     4 C1   C3   O11  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C1  HO10
CONECT      O11    2 C2  HO11
CONECT      C12    3 C13  O19  N29
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C1   C13  H14 H14A
CONECT      C15    4 C16  C17  C18  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C15  C16  H17 H17A
CONECT      C18    4 C13  C15  H18 H18A
CONECT      O19    1 C12
CONECT      C20    4 C21  O30  C31  H20
CONECT      C21    4 C20  C22  N29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C23  C27  H28 H28A
CONECT      N29    3 C12  C21 HN29
CONECT      O30    2 C20 HO30
CONECT      C31    4 C20  C32  O36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      O36    2 C31 HO36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HO36    1 O36
END   
HET    03D             85
HETNAM     03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m
HETNAM   2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6
HETNAM   3 03D -phenylhexanamide
FORMUL      03D    C30 H49 N1 O5

RESIDUE   03E     26
CONECT      O      1 C
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  CAR  HAP  H12
CONECT      CAQ    4 CAO  CAS  HAQ HAQA
CONECT      CAR    4 CAP  CAT  HAR  H13
CONECT      CAS    4 CAQ  CA   HAS HASA
CONECT      CAT    4 CAR  CA   HAT HATA
CONECT      N      3 CA   HN   H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CAS  CAT  N    C
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HN     1 N
CONECT      OXT    2 C    HXT
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    03E             26
HETNAM     03E 1-aminocycloheptanecarboxylic acid
FORMUL      03E    C8 H15 N1 O2

RESIDUE   03F    130
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ H1AR  HAR HARA
CONECT     HO4A    1 O4A
CONECT      H2     1 C2
CONECT     HO3A    1 O3A
CONECT     HO2A    1 O2A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H1A    1 C1
CONECT     H11A    1 C11
CONECT     H1AA    1 C1A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H1AR    1 CAR
CONECT      H2A    1 C2A
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H3A    1 C3A
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H4A    1 C4A
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H15A    1 C15
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H6A    1 C6
CONECT     H16A    1 C16
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H7A    1 C7
CONECT     H17A    1 C17
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H8A    1 C8
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HN2    1 N2
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HO3    1 O3
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    03F            130
HETSYN     03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine
HETNAM     03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro
HETNAM   2 03F xyoctadec-4-en-2-yl]octadec-9-enamide
FORMUL      03F    C42 H79 N1 O8

RESIDUE   03G     47
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N1     3 C4   C7   H5
CONECT      C7     3 N1   C8   O2
CONECT      CL1    1 C1
CONECT      C8     3 C7   N2   O1
CONECT      N2     3 C8   C9   H6
CONECT      C9     4 N2   C10  C13  H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    4 C10  N3   C14  C15
CONECT      N3     3 C11  C12  H10
CONECT      C12    4 N3   C13  C16  C17
CONECT      C13    4 C9   C12  H11  H12
CONECT      C14    4 C11  H13  H14  H15
CONECT      C15    4 C11  H16  H17  H18
CONECT      C16    4 C12  H19  H20  H21
CONECT      C17    4 C12  H22  H23  H24
CONECT      O1     1 C8
CONECT      O2     1 C7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N1
CONECT      H6     1 N2
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
END   
HET    03G             47
HETNAM     03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y
HETNAM   2 03G l)ethanediamide
FORMUL      03G    C17 H24 Cl1 N3 O2

RESIDUE   03H     20
CONECT      CL     1 C2
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 CL   C1   C3   H2
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    03H             20
HETSYN     03H (S)-alpha-chloroisocaproate
HETNAM     03H (2S)-2-chloro-4-methylpentanoic acid
FORMUL      03H    C6 H11 Cl1 O2

RESIDUE   03I     68
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C25
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  S18  C22
CONECT      C17    3 C16  N23  O24
CONECT      S18    4 C16  C19  O20  O21
CONECT      C19    4 S18  H19 H19A H19B
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      C22    4 C16  H22 H22A H22B
CONECT      N23    3 C17  O28 HN23
CONECT      O24    1 C17
CONECT      C25    4 O7   C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N29  H27 H27A
CONECT      O28    2 N23 HO28
CONECT      N29    3 C27  C30  C34
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H33 H33A
CONECT      C34    4 N29  C33  H34 H34A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    03I             68
HETNAM     03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo
HETNAM   2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
FORMUL      03I    C25 H34 N2 O6 S1

RESIDUE   03J     38
CONECT      O2     1 C11
CONECT      S7     2 C18  C29
CONECT      C11    3 O2   C12  OXT
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C27  H13 H13A
CONECT      C14    3 C17  C27  H14
CONECT      C15    3 C16  C28  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 S7   C16  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C13  C14  C28
CONECT      C28    3 C15  C27  H28
CONECT      C29    3 S7   C20  H29
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    03J             38
HETNAM     03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
FORMUL      03J    C19 H16 O2 S1

RESIDUE   03K     34
CONECT      N1L    3 CAO  CAR HN1L
CONECT      N2A    3 CAN HN2A HN2B
CONECT      N3K    3 N4M  CAS HN3K
CONECT      N4M    2 N3K  CAR
CONECT      OAB    1 CAN
CONECT      OAC    1 CAO
CONECT      CAD    3 CAF  CAP  HAD
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAR  CAS  HAH
CONECT      CAI    4 CAJ  CAT  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAN    3 N2A  OAB  CAP
CONECT      CAO    3 N1L  OAC  CAQ
CONECT      CAP    3 CAD  CAE  CAN
CONECT      CAQ    3 CAF  CAG  CAO
CONECT      CAR    3 N1L  N4M  CAH
CONECT      CAS    3 N3K  CAH  CAT
CONECT      CAT    4 CAI  CAJ  CAS  HAT
CONECT     HN1L    1 N1L
CONECT     HN2A    1 N2A
CONECT     HN2B    1 N2A
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAT    1 CAT
CONECT     HN3K    1 N3K
END   
HET    03K             34
HETNAM     03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam
HETNAM   2 03K ide
FORMUL      03K    C14 H14 N4 O2

RESIDUE   03L     43
CONECT      OAA    1 CAT
CONECT      OAB    1 CAU
CONECT      OAC    2 CAT HOAC
CONECT     CLAD    1 CAV
CONECT     CLAE    1 CAW
CONECT      CAF    3 CAG  CAK  HAF
CONECT     CLAF    1 CAP
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 CAH  CAY  HAJ
CONECT      CAK    3 CAF  CAZ  HAK
CONECT      CAL    3 CAG  CBA  HAL
CONECT      CAM    3 CAO  CAV  HAM
CONECT      CAN    3 CAP  CAV  HAN
CONECT      CAO    3 CAM  CAX  HAO
CONECT      CAP    3CLAF  CAN  CAX
CONECT      CAQ    4 NAR  CBB  HAQ HAQA
CONECT      NAR    3 CAQ  CAU HNAR
CONECT      SAS    2 CAX  CAY
CONECT      CAT    3 OAA  OAC  CAZ
CONECT      CAU    3 OAB  NAR  CBA
CONECT      CAV    3CLAD  CAM  CAN
CONECT      CAW    3CLAE  CAI  CBB
CONECT      CAX    3 CAO  CAP  SAS
CONECT      CAY    3 CAJ  SAS  CBB
CONECT      CAZ    3 CAK  CAT  CBA
CONECT      CBA    3 CAL  CAU  CAZ
CONECT      CBB    3 CAQ  CAW  CAY
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
END   
HET    03L             43
HETNAM     03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car
HETNAM   2 03L bamoyl)benzoic acid
FORMUL      03L    C21 H14 Cl3 N1 O3 S1

RESIDUE   03M     42
CONECT      C4     3 C8   C1   H4
CONECT      C6     3 C7   N5   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C10    3 C7   C11  H10
CONECT      N12    3 C13  C11  H14
CONECT      C13    3 N12  N14  O16
CONECT      C15    3 C11  N14  O17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F26
CONECT      C24    3 C19  C23  H24
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   CL
CONECT      C3     3 C2   C9   C27
CONECT      N5     3 C6   C9   HN5
CONECT      C9     3 C8   C3   N5
CONECT      C11    3 C10  N12  C15
CONECT      N14    3 C13  C15  C18
CONECT      O16    1 C13
CONECT      O17    1 C15
CONECT      C18    4 N14  C19  H18 H18A
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  F25
CONECT      F25    1 C23
CONECT      F26    1 C22
CONECT      C27    4 C3   H27 H27A H27B
CONECT      CL     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      HN5    1 N5
CONECT      H14    1 N12
END   
HET    03M             42
HETNAM     03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3
HETNAM   2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione
FORMUL      03M    C20 H14 Cl1 F2 N3 O2

RESIDUE   03N     27
CONECT      N24    3 C25 HN24  H2
CONECT      C25    4 N24  C26 H125 H225
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H127 H227
CONECT      C28    4 C27  N29 H128 H228
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H130 H230
CONECT      C31    4 C26  C30 H131 H231
CONECT      C32    3 N29  N33  N34
CONECT      N33    3 C32 H133 H233
CONECT      N34    2 C32 H134
CONECT     HN24    1 N24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT      H26    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H133    1 N33
CONECT     H233    1 N33
CONECT     H134    1 N34
CONECT      H2     1 N24
END   
HET    03N             27
HETNAM     03N 4-(aminomethyl)piperidine-1-carboximidamide
FORMUL      03N    C7 H16 N4

RESIDUE   03O     42
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C15  HN1
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    OXT
CONECT      O      1 C
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    03O             42
HETSYN     03O 5-methyl tetrahydropteroic acid
HETNAM     03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop
HETNAM   2 03O teridin-6-yl]methyl}amino)benzoic acid
FORMUL      03O    C15 H18 N6 O3

RESIDUE   03P     63
CONECT      N1     2 C1   C
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 C5   N2   H4
CONECT      C5     3 C4   C2   H5
CONECT      C6     4 C7   N2   H6   H6A
CONECT      C7     4 N3   C6   H7   H7A
CONECT      C8     3 N3   O    C9
CONECT      C10    3 C15  C11  N4
CONECT      C13    3 O1   C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C21  C22  C19
CONECT      C21    3 C20  C16  H21
CONECT      C22    4 C20  F2   F    F1
CONECT      C24    4 C23  H24 H24A H24B
CONECT      F2     1 C22
CONECT      F      1 C22
CONECT      F1     1 C22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C17  C21  O1
CONECT      O1     2 C13  C16
CONECT      C12    3 C13  CL   C11
CONECT      CL     1 C12
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  C15  H14
CONECT      N4     3 C10  C1   HN4
CONECT      C1     3 N1   N4   C3
CONECT      C      3 N1   N    H
CONECT      C3     3 C1   C2   N2
CONECT      C2     3 C5   C3   N
CONECT      N      2 C    C2
CONECT      N2     3 C4   C6   C3
CONECT      O      1 C8
CONECT      C9     4 C8   C23  H9   H9A
CONECT      C23    4 C24  C9   O2   C25
CONECT      O2     2 C23  HO2
CONECT      C25    4 C23  H25 H25A H25B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HN4    1 N4
CONECT      H      1 C
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO2    1 O2
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    03P             63
HETSYN     03P TAK-285
HETNAM     03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl
HETNAM   2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox
HETNAM   3 03P y-3-methylbutanamide
FORMUL      03P    C26 H25 Cl1 F3 N5 O3

RESIDUE   03Q     53
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   C34
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  C34
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C34
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C33
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  O20  C31
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25  F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      C31    3 C19 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C16  C31  H33
CONECT      C34    3 N7   C10  C14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H33    1 C33
END   
HET    03Q             53
HETNAM     03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi
HETNAM   2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et
HETNAM   3 03Q hanol
FORMUL      03Q    C22 H19 Cl1 F3 N5 O3

RESIDUE   03R     65
CONECT      C1     3 N2   C3   O4
CONECT      N2     2 C1   C5
CONECT      C3     3 C1   C6   F7
CONECT      O4     2 C1   C8
CONECT      C5     3 N2   C9   O10
CONECT      C6     3 C3   C9   N11
CONECT      F7     1 C3
CONECT      C8     3 O4   C12  C13
CONECT      C9     3 C5   C6   F14
CONECT      O10    2 C5   C15
CONECT      N11    3 C6   C16  H11
CONECT      C12    3 C8   C17  C18
CONECT      C13    3 C8   C19  H13
CONECT      F14    1 C9
CONECT      C15    3 O10  C20  C21
CONECT      C16    4 N11  C22  C23  H16
CONECT      C17    3 C12  C24  H17
CONECT      C18    3 C12  O25  O26
CONECT      C19    3 C13  C24  H19
CONECT      C20    3 C15  C27  H20
CONECT      C21    3 C15  C28  H21
CONECT      C22    4 C16  C29 H221 H222
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    3 C17  C19  H24
CONECT      O25    1 C18
CONECT      O26    2 C18  H26
CONECT      C27    3 C20  C30  C31
CONECT      C28    3 C21  C30  H28
CONECT      C29    4 C22  C32 H291 H292
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C27  N33  N34
CONECT      C32    3 C29  C35  C36
CONECT      N33    2 C31  H33
CONECT      N34    3 C31 H341 H342
CONECT      C35    3 C32  C37  H35
CONECT      C36    3 C32  C38  H36
CONECT      C37    3 C35  C39  H37
CONECT      C38    3 C36  C39  H38
CONECT      C39    3 C37  C38  H39
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    03R             65
HETNAM     03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(
HETNAM   2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC 
HETNAM   3 03R ACID
FORMUL      03R    C29 H26 F2 N4 O4

RESIDUE   03S      9
CONECT      S10    4 O11  O12  C13  OXT
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 S10 H113 H213 H313
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      OXT    2 S10  HXT
CONECT      HXT    1 OXT
END   
HET    03S              9
HETNAM     03S methanesulfonic acid
FORMUL      03S    C1 H4 O3 S1

RESIDUE   03T     20
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      S1     2 C2   C8
CONECT      C2     3 S    S1   C3
CONECT      O2     1 S
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    03T             20
HETNAM     03T 1-benzothiophene-2-sulfonamide
FORMUL      03T    C8 H7 N1 O2 S2

RESIDUE   03U     44
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   C7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   F13
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C2   C8   C9
CONECT      C8     3 C7   C10  C14
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11  N18
CONECT      F13    1 C5
CONECT      C14    3 C8   O15  O16
CONECT      O15    2 C14  C17
CONECT      O16    1 C14
CONECT      C17    4 O15  H17 H17A H17B
CONECT      N18    3 C12  C19 HN18
CONECT      C19    3 N18  C20  O21
CONECT      C20    3 C19  C22  C23
CONECT      O21    1 C19
CONECT      C22    3 C20  O25  C26
CONECT      C23    2 C20  N24
CONECT      N24    1 C23
CONECT      O25    2 C22 H171
CONECT      C26    4 C22  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     H171    1 O25
END   
HET    03U             44
HETNAM     03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'
HETNAM   2 03U -fluorobiphenyl-2-carboxylate
FORMUL      03U    C20 H17 F1 N2 O4

RESIDUE   03V     19
CONECT      C1     3 C2   C7   H1
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C7   C8
CONECT      C7     3 C1   C5   H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C4   C10  H11
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    03V             19
HETSYN     03V 2-Naphtol
HETNAM     03V naphthalen-2-ol
FORMUL      03V    C10 H8 O1

RESIDUE   03W     15
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H1     1 C1
END   
HET    03W             15
HETNAM     03W (2R)-propane-1,1,2,3-tetrol
FORMUL      03W    C3 H8 O4

RESIDUE   03X     64
CONECT      N1     2 C6   C7
CONECT      N3     3 C20  C23  N4
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   C3
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C13  C17  O1
CONECT      C13    3 C10  C14  F1
CONECT      C15    3 C14  C16  N2
CONECT      C17    3 C10  C16  H17
CONECT      C20    3 N3   C22  C19
CONECT      C21    3 C19  O5   N4
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C24    3 N4   C25  C29
CONECT      C26    3 C25  C27  H26
CONECT      C28    3 C27  C29  H28
CONECT      C11    4 O3   H11 H11A H11B
CONECT      O3     2 C11  C2
CONECT      C2     3 O3   C3   C1
CONECT      C3     3 C6   C2   H3
CONECT      C1     3 C4   C2   O2
CONECT      O2     2 C1   C12
CONECT      C12    4 O2   H12 H12A H12B
CONECT      C9     3 C5   C8   O1
CONECT      O1     2 C10  C9
CONECT      C14    3 C13  C15  H14
CONECT      F1     1 C13
CONECT      C16    3 C15  C17  H16
CONECT      N2     3 C15  C18  HN2
CONECT      C18    3 N2   O4   C19
CONECT      O4     1 C18
CONECT      C19    3 C20  C21  C18
CONECT      O5     1 C21
CONECT      C23    4 N3   H23 H23A H23B
CONECT      N4     3 N3   C21  C24
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C24  C28  H29
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    03X             64
HETNAM     03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-
HETNAM   2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c
HETNAM   3 03X arboxamide
FORMUL      03X    C29 H25 F1 N4 O5

RESIDUE   03Y     17
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CA     4 CB   C    CM   N
CONECT      CM     4 CA   H21 H21A H21B
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      SG     2 CB   HG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H21    1 CM
CONECT     H21A    1 CM
CONECT     H21B    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG     1 SG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    03Y             17
HETNAM     03Y 2-methyl-L-cysteine
FORMUL      03Y    C4 H9 N1 O2 S1

RESIDUE   03Z     39
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    03Z             39
HETNAM     03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul
HETNAM   2 03Z fonamide
FORMUL      03Z    C16 H14 N4 O3 S2

RESIDUE   040     25
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    3 C06  C08  O11
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08 HO10
CONECT      O11    1 C07
CONECT      C12    3 C03  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C02  C14  H15
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    040             25
HETNAM     040 4-(2-methylphenyl)-2,4-dioxobutanoic acid
FORMUL      040    C11 H10 O4

RESIDUE   041     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C24
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O21
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   N11  C12
CONECT      N11    2 C4   C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C12  C16  H17
CONECT      O21    2 C6   H21
CONECT      F22    1 C16
CONECT      O23    2 C15  H23
CONECT      C24    3 C2   C25  H24
CONECT      C25    3 C24 H251 H252
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    041             30
HETNAM     041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O
HETNAM   2 041 L
FORMUL      041    C15 H10 F1 N1 O3

RESIDUE   042     52
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C3   O1   C9   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   O8   C13  H12
CONECT      O8     2 C12  HO8
CONECT      C13    4 C12 H131 H132 H133
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C14  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C14    4 C7   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      O6     1 C8
CONECT      C9     3 C2   O2   O3
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      HO8    1 O8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    042             52
HETSYN     042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 042 -THREONYL-L-ISOLEUCINE
HETNAM     042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T
HETNAM   2 042 HREONYL-L-ISOLEUCINE
FORMUL      042    C16 H26 N2 O8

RESIDUE   043     22
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02 HO03
CONECT      C04    3 C02  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C15
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 BR14  C15
CONECT     BR14    1 C13
CONECT      C15    3 C09  C13  H15
CONECT     HO03    1 O03
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    043             22
HETNAM     043 4-(3-bromophenyl)-2,4-dioxobutanoic acid
FORMUL      043    C10 H7 Br1 O4

RESIDUE   044     67
CONECT      CAA    3 CAH  CAI  OBM
CONECT      CAB    3 CAC  CAG  HAB
CONECT      CAC    3 CAB  NAD  HAC
CONECT      NAD    2 CAC  CAE
CONECT      CAE    3 NAD  CAF  CAH
CONECT      CAF    3 CAE  CAG  CAJ
CONECT      CAG    3 CAB  CAF  OAK
CONECT      CAH    3 CAA  CAE  HAH
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      OAK    2 CAG  CAL
CONECT      CAL    3 OAK  CAM  CAN
CONECT      CAM    3 CAL  CAQ  HAM
CONECT      CAN    3 CAL  CAO  FBG
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  NAR
CONECT      CAQ    3 CAM  CAP  HAQ
CONECT      NAR    3 CAP  CAU HNAR
CONECT      CAS    3 CAT  NAY  OAZ
CONECT      CAT    3 CAS  CAU  CAX
CONECT      CAU    3 NAR  CAT  OAV
CONECT      OAV    1 CAU
CONECT      NAW    3 CAX  NAY  CBI
CONECT      CAX    3 CAT  NAW  CBH
CONECT      NAY    3 CAS  NAW  CBA
CONECT      OAZ    1 CAS
CONECT      CBA    3 NAY  CBB  CBC
CONECT      CBB    3 CBA  CBE  HBB
CONECT      CBC    3 CBA  CBD  HBC
CONECT      CBD    3 CBC  CBF  HBD
CONECT      CBE    3 CBB  CBF  HBE
CONECT      CBF    3 CBD  CBE  HBF
CONECT      FBG    1 CAN
CONECT      CBH    4 CAX  HBH HBHA HBHB
CONECT      CBI    4 NAW  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  OBL  HBJ
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      OBL    2 CBJ HOBL
CONECT      OBM    2 CAA  CBN
CONECT      CBN    4 OBM  HBN HBNA HBNB
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HNAR    1 NAR
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT     HOBL    1 OBL
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HBNB    1 CBN
END   
HET    044             67
HETNAM     044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(
HETNAM   2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr
HETNAM   3 044 o-1H-pyrazole-4-carboxamide
FORMUL      044    C30 H27 F1 N4 O5

RESIDUE   045     66
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAQ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    2 CAQ  CAR
CONECT      OAC    2 CAU  CAW
CONECT      OAD    2 CAU  CAZ
CONECT      OAF    2 CAS HOAF
CONECT      OAG    2 CAT HOAG
CONECT      OAH    2 CAV HOAH
CONECT      OAI    2 CAX HOAI
CONECT      OAJ    2 CBA HOAJ
CONECT      OAN    2 CBF HOAN
CONECT      OAO    2 CBG HOAO
CONECT      CAQ    4 O1   OAA  CAS  CBA
CONECT      CAR    4 OAA  CAT  CAW  HAR
CONECT      CAS    4 OAF  CAQ  CAT  HAS
CONECT      CAT    4 OAG  CAR  CAS  HAT
CONECT      CAU    4 OAC  OAD  CAV  CBF
CONECT      CAV    4 OAH  CAU  CAX  HAV
CONECT      CAW    4 OAC  CAR  HAW HAWA
CONECT      CAX    4 OAI  CAV  CAZ  HAX
CONECT      CAZ    4 OAD  CAX  CBG  HAZ
CONECT      CBA    4 OAJ  CAQ  HBA HBAA
CONECT      CBF    4 OAN  CAU  HBF HBFA
CONECT      CBG    4 OAO  CAZ  HBG HBGA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
END   
HET    045             66
HETSYN     045 6-KESTOSE
HETNAM     045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al
HETNAM   2 045 pha-D-glucopyranoside
FORMUL      045    C18 H32 O16

RESIDUE   046     71
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C12
CONECT      C6     3 C5   C7   C51
CONECT      C7     3 C6   C9   H1
CONECT      C9     3 C7   C11  H2
CONECT      C11    3 C9   C12  N14
CONECT      C12    3 C5   C11  H3
CONECT      N14    3 C11  C16  H4
CONECT      C16    3 N14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C26
CONECT      C19    4 N18  C22  H5   H31
CONECT      C22    4 C19  C25  H6   H32
CONECT      C25    3 C22  C26  C32
CONECT      C26    3 N18  C25  C27
CONECT      C27    3 C26  C29  H7
CONECT      C29    3 C27  C31  H8
CONECT      C31    3 C29  C32  O34
CONECT      C32    3 C25  C31  H9
CONECT      O34    2 C31  C35
CONECT      C35    3 O34  N36  C41
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  N39  H10
CONECT      N39    2 C37  C40
CONECT      C40    3 N39  C41  N43
CONECT      C41    3 C35  C40  H11
CONECT      N43    3 C40  C45  H12
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  H13  H14  H15
CONECT      C51    4 C6   N54  H16  H17
CONECT      N54    3 C51  C55  C65
CONECT      C55    4 N54  C58  H19  H20
CONECT      C58    4 C55  N61  H21  H22
CONECT      N61    3 C58  C62  C68
CONECT      C62    4 N61  C65  H24  H25
CONECT      C65    4 N54  C62  H26  H27
CONECT      C68    4 N61  H28  H29  H30
CONECT      H1     1 C7
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 N14
CONECT      H5     1 C19
CONECT      H6     1 C22
CONECT      H7     1 C27
CONECT      H8     1 C29
CONECT      H9     1 C32
CONECT      H10    1 C37
CONECT      H11    1 C41
CONECT      H12    1 N43
CONECT      H13    1 C47
CONECT      H14    1 C47
CONECT      H15    1 C47
CONECT      H16    1 C51
CONECT      H17    1 C51
CONECT      H19    1 C55
CONECT      H20    1 C55
CONECT      H21    1 C58
CONECT      H22    1 C58
CONECT      H24    1 C62
CONECT      H25    1 C62
CONECT      H26    1 C65
CONECT      H27    1 C65
CONECT      H28    1 C68
CONECT      H29    1 C68
CONECT      H30    1 C68
CONECT      H31    1 C19
CONECT      H32    1 C22
END   
HET    046             71
HETNAM     046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp
HETNAM   2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di
HETNAM   3 046 hydro-1H-indole-1-carboxamide
FORMUL      046    C28 H30 F3 N7 O3

RESIDUE   047     53
CONECT      N1     3 C2   C5   C40
CONECT      C2     3 N1   C3   C38
CONECT      C3     3 C2   C4   C32
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   H5
CONECT      C7     4 C4   N10  H71  H72
CONECT      N10    3 C7   C12 HN10
CONECT      C12    4 N10  C15 H121 H122
CONECT      C15    4 C12  C17  C29  H15
CONECT      C17    4 C15  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C15  C26 H291 H292
CONECT      C32    3 C3   C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    3 C2   C36  H38
CONECT      C40    3 N1   C41  C48
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C46  C50
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C40  C46  H48
CONECT      C50    4 C45 H501 H502 H503
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    047             53
HETNAM     047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY
HETNAM   2 047 L}METHANAMINE
FORMUL      047    C23 H28 N2

RESIDUE   048     50
CONECT      OAA    1 CAU
CONECT      OAB    1 CAV
CONECT      FAC    1 CAW
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAZ  HAG
CONECT      CAH    3 CAF  CAZ  HAH
CONECT      CAI    3 CAJ  CAW  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAK    3 CAL  CAX  HAK
CONECT      CAL    3 CAK  CBC  HAL
CONECT      CAM    3 CAX  CBA  HAM
CONECT      CAN    3 CAY  CBB  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  CAR  HAP HAPA
CONECT      CAQ    4 CAO  CAU  HAQ HAQA
CONECT      CAR    4 CAP  CBA  HAR HARA
CONECT      NAS    3 CAV  CBB HNAS
CONECT      NAT    3 CAX  CAY HNAT
CONECT      CAU    3 OAA  CAQ  CBC
CONECT      CAV    3 OAB  NAS  CAZ
CONECT      CAW    3 FAC  CAI  CBB
CONECT      CAX    3 CAK  CAM  NAT
CONECT      CAY    3 CAJ  CAN  NAT
CONECT      CAZ    3 CAG  CAH  CAV
CONECT      CBA    3 CAM  CAR  CBC
CONECT      CBB    3 CAN  NAS  CAW
CONECT      CBC    3 CAL  CAU  CBA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    048             50
HETNAM     048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann
HETNAM   2 048 ulen-2-yl)amino]phenyl}benzamide
FORMUL      048    C24 H21 F1 N2 O2

RESIDUE   049     37
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   C1
CONECT      C7     4 C8   C9   N22  H7
CONECT      C8     4 C6   C7   H8   H8A
CONECT      C10    4 C9   C12  O13  C11
CONECT      O21    2 C9  HO21
CONECT      C9     4 C7   C10  O21  H9
CONECT      C12    4 C10  O13  H12 H12A
CONECT      O13    2 C10  C12
CONECT      C11    4 C10  H11 H11A H11B
CONECT      N22    3 C7   C23 HN22
CONECT      C23    3 N22  C18  O49
CONECT      C18    4 C23  H18 H18A H18B
CONECT      O49    1 C23
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO21    1 O21
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    049             37
HETNAM     049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen
HETNAM   2 049 yl-D-xylitol
FORMUL      049    C14 H19 N1 O3

RESIDUE   04A     59
CONECT      OAA    1 CBB
CONECT      OAB    1 CBC
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAI    3 CAE  CBD  HAI
CONECT      CAJ    3 CAF  CBD  HAJ
CONECT      CAK    3 CAG  CBE  HAK
CONECT      CAL    3 CAH  CBE  HAL
CONECT      CAM    4 CAO  SAY  HAM HAMA
CONECT      CAN    4 CAP  SAY  HAN HANA
CONECT      CAO    4 CAM  CBF  HAO HAOA
CONECT      CAP    4 CAN  CBG  HAP HAPA
CONECT      CAQ    4 CBB  CBD  HAQ HAQA
CONECT      CAR    4 CBC  CBE  HAR HARA
CONECT      NAS    2 NAU  CBF
CONECT      NAT    2 NAV  CBG
CONECT      NAU    2 NAS  CBH
CONECT      NAV    2 NAT  CBI
CONECT      NAW    3 CBB  CBH HNAW
CONECT      NAX    3 CBC  CBI HNAX
CONECT      SAY    2 CAM  CAN
CONECT      SAZ    2 CBF  CBH
CONECT      SBA    2 CBG  CBI
CONECT      CBB    3 OAA  CAQ  NAW
CONECT      CBC    3 OAB  CAR  NAX
CONECT      CBD    3 CAI  CAJ  CAQ
CONECT      CBE    3 CAK  CAL  CAR
CONECT      CBF    3 CAO  NAS  SAZ
CONECT      CBG    3 CAP  NAT  SBA
CONECT      CBH    3 NAU  NAW  SAZ
CONECT      CBI    3 NAV  NAX  SBA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
END   
HET    04A             59
HETSYN     04A BPTES
HETNAM     04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-
HETNAM   2 04A 5,2-diyl)]bis(2-phenylacetamide)
FORMUL      04A    C24 H24 N6 O2 S3

RESIDUE   04B     34
CONECT      N22    3 C8   H28  H2
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     4 C8   H3   O20  C10
CONECT      H3     1 C9
CONECT      O20    2 C9   H1
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H35  H36  H37
CONECT      C12    4 C10  O13  H38  H39
CONECT      O13    2 C12  H40
CONECT      C7     4 C8   C6   H45  H46
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C5   C3   H48
CONECT      C3     3 C4   C2   H49
CONECT      C2     3 C3   C1   H50
CONECT      C1     3 C6   C2   H51
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C11
CONECT      H38    1 C12
CONECT      H39    1 C12
CONECT      H40    1 O13
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C5
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 C2
CONECT      H51    1 C1
CONECT      H2     1 N22
CONECT      H1     1 O20
CONECT      H32    1 C10
END   
HET    04B             34
HETNAM     04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
FORMUL      04B    C12 H19 N1 O2

RESIDUE   04C     86
CONECT      C29    3 O37  C30  N28
CONECT      O37    1 C29
CONECT      C30    4 C29  N31  H1   H2
CONECT      N31    3 C30  C36  C32
CONECT      O34    2 C35  C33
CONECT      C36    4 N31  C35  H4   H5
CONECT      C32    4 N31  C33  H10  H11
CONECT      C35    4 O34  C36  H6   H7
CONECT      C33    4 O34  C32  H8   H9
CONECT      N28    3 C29  C27  H12
CONECT      C27    4 N28  C26  C38  H13
CONECT      C26    3 C27  O39  N25
CONECT      O39    1 C26
CONECT      C38    4 C27  H14  H15  H16
CONECT      N25    3 C26  C24  H17
CONECT      C24    4 N25  C40  C23  H18
CONECT      C40    4 C24  C41  H19  H20
CONECT      C41    3 C40  C48  C42
CONECT      C48    3 C41  C47  H21
CONECT      C47    3 C48  C44  H22
CONECT      C44    3 C47  O45  C43
CONECT      O45    2 C44  C46
CONECT      C46    4 O45  H23  H24  H25
CONECT      C43    3 C44  C42  H26
CONECT      C42    3 C41  C43  H27
CONECT      C23    3 C24  O49  N22
CONECT      O49    1 C23
CONECT      N22    3 C23  C8   H28
CONECT      C8     4 N22  C9   C7   H29
CONECT      C9     4 C8   O21  C10  H30
CONECT      O21    2 C9   H31
CONECT      C10    4 C9   C11  C12  H32
CONECT      C11    4 C10  H33  H34  H35
CONECT      C12    4 C10  O13  H36  H37
CONECT      O13    2 C12  H38
CONECT      C7     4 C8   C6   H39  H40
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H41
CONECT      C4     3 C5   C3   H42
CONECT      C3     3 C4   C2   H43
CONECT      C2     3 C3   C1   H44
CONECT      C1     3 C6   C2   H45
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H4     1 C36
CONECT      H5     1 C36
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H12    1 N28
CONECT      H13    1 C27
CONECT      H14    1 C38
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 N25
CONECT      H18    1 C24
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C48
CONECT      H27    1 C42
CONECT      H22    1 C47
CONECT      H26    1 C43
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H30    1 C9
CONECT      H28    1 N22
CONECT      H29    1 C8
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H38    1 O13
CONECT      H39    1 C7
CONECT      H40    1 C7
CONECT      H41    1 C5
CONECT      H42    1 C4
CONECT      H43    1 C3
CONECT      H44    1 C2
CONECT      H45    1 C1
CONECT      H31    1 O21
CONECT      H32    1 C10
END   
HET    04C             86
HETNAM     04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-
HETNAM   2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
FORMUL      04C    C31 H44 N4 O7

RESIDUE   04D     33
CONECT      N5     3 C20  HN5  H2
CONECT      O6     2 C21  HO6
CONECT      O7     2 C27  HO7
CONECT      C20    4 N5   C21  C26  H20
CONECT      C21    4 O6   C20  C29  H21
CONECT      C23    4 C24  C25  C26  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C26    4 C20  C23  H26 H26A
CONECT      C27    4 O7   C29  H27 H27A
CONECT      C28    4 C29  H28 H28A H28B
CONECT      C29    4 C21  C27  C28  H29
CONECT      HN5    1 N5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H2     1 N5
END   
HET    04D             33
HETNAM     04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
FORMUL      04D    C9 H21 N1 O2

RESIDUE   04E      8
CONECT      C1     3 O1   CH3  OXT
CONECT      O1     1 C1
CONECT      CH3    4 C1   H1   H2   I1
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      I1     1 CH3
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    04E              8
HETNAM     04E iodoacetic acid
FORMUL      04E    C2 H3 I1 O2

RESIDUE   04F     29
CONECT      N19    3 C20  H15  H2
CONECT      C20    4 N19  C21  C24  H16
CONECT      C21    4 C20  O22  H17  S1
CONECT      O22    2 C21  H19
CONECT      C24    4 C20  C25  H20  H21
CONECT      C25    4 C24  C26  C29  H22
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  N28  H25  H26
CONECT      N28    3 C27  C29  H27
CONECT      C29    3 C25  N28  O30
CONECT      O30    1 C29
CONECT      H15    1 N19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H19    1 O22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 N28
CONECT      S1     4 C21  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H31
CONECT      H31    1 O3
CONECT      H2     1 N19
END   
HET    04F             29
HETNAM     04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   2 04F propane-1-sulfonic acid
FORMUL      04F    C7 H14 N2 O5 S1

RESIDUE   04G     23
CONECT      O4     2 C23  HO4
CONECT      O5     2 C25  C28
CONECT      N6     2 C26  C27
CONECT      O6     1 C30
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 O4   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 O5   C24  C26
CONECT      C26    3 N6   C21  C25
CONECT      C27    3 N6   C28  C32
CONECT      C28    3 O5   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 O6   C29  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      HO4    1 O4
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    04G             23
HETSYN     04G RESORUFIN
HETNAM     04G 7-hydroxy-3H-phenoxazin-3-one
FORMUL      04G    C12 H7 N1 O3

RESIDUE   04H     27
CONECT      N19    3 C23  H19  H2
CONECT      C23    4 N19  C26 H231 H232
CONECT      C26    4 C23  C28  C29  H26
CONECT      C28    4 C26  N30 H281 H282
CONECT      C29    4 C26  C31 H291 H292
CONECT      N30    3 C28  C32  C33
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 N30  C31 H321 H322
CONECT      C33    3 N30  N34  N35
CONECT      N34    3 C33 H341 H342
CONECT      N35    2 C33  H35
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 N35
CONECT      H2     1 N19
END   
HET    04H             27
HETNAM     04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide
FORMUL      04H    C7 H16 N4

RESIDUE   04J     52
CONECT      C      3 N    O    C11
CONECT      N      3 C    CA   HN
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      O1     1 CT
CONECT      C2     3 N1   N3   NA2
CONECT      O2     2 CT   HO2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CT     3 O1   O2   CA
CONECT      N10    3 C9   C14 HN10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN     1 N
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
CONECT     HOE2    1 OE2
END   
HET    04J             52
HETSYN     04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-
HETSYN   2 04J L-glutamic acid
HETNAM     04J Aminopterin
FORMUL      04J    C19 H20 N8 O5

RESIDUE   04K     63
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N13
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   C8   C29
CONECT      C8     3 N7   C9   O28
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    3 O11  C30  C34
CONECT      N13    3 C2   C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 N23  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O28    1 C8
CONECT      C29    4 N7   H29 H29A H29B
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  F35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C12  C33  H34
CONECT      F35    1 C32
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    04K             63
HETNAM     04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro
HETNAM   2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      04K    C26 H28 F1 N5 O3

RESIDUE   04L     59
CONECT      C1     3 N2   N3   C17
CONECT      N2     3 C1   C4   HN2
CONECT      N3     2 C1   C6
CONECT      C4     3 N2   C6   N8
CONECT      C5     3 C7   N9   O18
CONECT      C6     3 N3   C4   C10
CONECT      C7     3 C5   C16  C19
CONECT      N8     2 C4   C22
CONECT      N9     3 C5   C14  HN9
CONECT      C10    3 C6   C14  H10
CONECT      C11    3 C12  N13  O21
CONECT      C12    3 C11  C15  H12
CONECT      N13    3 C11  C20 HN13
CONECT      C14    3 N9   C10  C22
CONECT      C15    3 C12  C25  H15
CONECT      C16    3 C7   C20  H16
CONECT      C17    3 C1   C27  C28
CONECT      O18    1 C5
CONECT      C19    3 C7   C23  C26
CONECT      C20    3 N13  C16  C24
CONECT      O21    1 C11
CONECT      C22    3 N8   C14  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      C25    3 C15  C29  C30
CONECT      C26    4 C19  H26 H26A H26B
CONECT      C27    3 C17  C31  H27
CONECT      C28    3 C17  C32  H28
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C25  C34  H30
CONECT      C31    3 C27  C35  H31
CONECT      C32    3 C28  C35  H32
CONECT      C33    3 C29  C36  H33
CONECT      C34    3 C30  C36  H34
CONECT      C35    3 C31  C32  H35
CONECT      C36    3 C33  C34  H36
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HN2    1 N2
END   
HET    04L             59
HETNAM     04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{
HETNAM   2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide
FORMUL      04L    C29 H23 N5 O2

RESIDUE   04N     36
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CBP
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CBP
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CBC  HAO
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CBC    3 CAO  CAP  CBP
CONECT      CBP    4 O4   O6   CBC  HBP
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HBP    1 CBP
CONECT      H7     1 O1
END   
HET    04N             36
HETNAM     04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco
HETNAM   2 04N pyranose
FORMUL      04N    C13 H17 N1 O5

RESIDUE   04O     42
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  H2
CONECT      C16    3 C26  C45  C66
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN2A
CONECT      C26    3 C16  C36  H26
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C35    4 C45  CBJ  H35 H35A
CONECT      C36    3 C26  C46  H36
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  CBJ
CONECT      C45    4 C16  C35  H45 H45A
CONECT      C46    3 C36  C56  H46
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C56    3 C46  C66  H56
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61  CBJ
CONECT      C66    3 C16  C56  H66
CONECT      CBJ    4 C35  O41  O61  HBJ
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT      H56    1 C56
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H66    1 C66
CONECT      HBJ    1 CBJ
CONECT      H2     1 O11
END   
HET    04O             42
HETNAM     04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-
HETNAM   2 04O D-glucopyranose
FORMUL      04O    C15 H21 N1 O5

RESIDUE   04P     26
CONECT      C20    4 C27 H201 H202  OXT
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37 H321 H322
CONECT      C33    4 C27  C38 H331 H332
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40 H381 H382
CONECT      C40    4 N37  C38 H401 H402
CONECT      C41    3 N37  N42  N43
CONECT      N42    2 C41  H42
CONECT      N43    3 C41 H431 H432
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 N42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      OXT    2 C20  HXT
CONECT      HXT    1 OXT
END   
HET    04P             26
HETNAM     04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
FORMUL      04P    C7 H15 N3 O1

RESIDUE   04Q     23
CONECT      N5     3 C9   C10  H2
CONECT      C9     4 N5   C16 H91C H92C
CONECT      C10    4 N5   C17 H101 H102
CONECT      C16    3 C9   C21  C22
CONECT      C17    3 C10  O23  O24
CONECT      C21    3 C16  C28  H21
CONECT      C22    3 C16  C29  H22
CONECT      O23    2 C17  H23
CONECT      O24    1 C17
CONECT      C28    3 C21  C34  H28
CONECT      C29    3 C22  C34  H29
CONECT      C34    3 C28  C29  H34
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H2     1 N5
END   
HET    04Q             23
HETNAM     04Q N-benzylglycine
FORMUL      04Q    C9 H11 N1 O2

RESIDUE   04R     28
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C9
CONECT      N6     2 C5   N
CONECT      N      3 N6   C8   CA
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      CA     4 N    C    H14 H14A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 CA
CONECT     H14A    1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    04R             28
HETNAM     04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl
HETNAM   2 04R ]acetic acid
FORMUL      04R    C10 H11 F3 N2 O2

RESIDUE   04S     16
CONECT      N29    3 C30 HN29  H2
CONECT      C30    4 N29  C31  C34  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33 HN32
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C30  C33  H34 H34A
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H2     1 N29
END   
HET    04S             16
HETNAM     04S (3R)-pyrrolidin-3-amine
FORMUL      04S    C4 H10 N2

RESIDUE   04U     20
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  OXT
CONECT      C10    4 C8   C25  N11  H10
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C25  N26  C23  H24
CONECT      N26    2 C24  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  H28
CONECT      C23    4 C24  N11 H231 H232
CONECT      N11    3 C10  C23  H2
CONECT      H10    1 C10
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 N28
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N11
END   
HET    04U             20
HETNAM     04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza
HETNAM   2 04U nium
FORMUL      04U    C5 H9 N4 O2 1+

RESIDUE   04V     18
CONECT      N7     3 C6   C3   H2
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 N7   C4   C1   H3
CONECT      C1     3 C3   N2   OXT
CONECT      N2     2 C1  H21N
CONECT      OXT    2 C1   HXT
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT      HXT    1 OXT
CONECT      H2     1 N7
END   
HET    04V             18
HETNAM     04V (2S)-pyrrolidine-2-carboximidic acid
FORMUL      04V    C5 H10 N2 O1

RESIDUE   04Z     43
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   O6
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      O6     2 C2   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    04Z             43
HETNAM     04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino
HETNAM   2 04Z }benzenesulfonamide
FORMUL      04Z    C17 H16 N4 O4 S2

RESIDUE   051     60
CONECT      N30    1 C30
CONECT      C30    2 N30  C27
CONECT      C27    3 C30  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  F25  C24
CONECT      F25    1 C25
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C25  C29  C23
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C21  C19
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C21  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H18
CONECT      C16    3 C15  C18  C17
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  S11
CONECT      S11    4 C12  O32  O33  N
CONECT      O32    1 S11
CONECT      O33    1 S11
CONECT      N      3 S11  C1   H
CONECT      C1     4 N    C3   C2   H1
CONECT      C3     4 C1   C6  H31C H32C
CONECT      C6     4 C3   C4  H61C H62C
CONECT      C4     4 C6   C8   C5   H4
CONECT      C8     3 C4   O4   O3
CONECT      O4     2 C8   HA
CONECT      O3     1 C8
CONECT      C5     4 C4   C2  H51C H52C
CONECT      C2     4 C1   C5   C7   H2
CONECT      C7     3 C2   O1   O2
CONECT      O1     2 C7   HB
CONECT      O2     1 C7
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H      1 N
CONECT      H1     1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      HA     1 O4
CONECT      HB     1 O1
END   
HET    051             60
HETNAM     051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL
HETNAM   2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI
HETNAM   3 051 D
FORMUL      051    C26 H23 F1 N2 O7 S1

RESIDUE   053     46
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O30
CONECT      C7     3 C8   C12  C24
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  N31
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C16  C25
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C18  H15
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C15  C17  N19
CONECT      N19    3 C18  C20  C24
CONECT      C20    3 N19  C21  C22
CONECT      C21    3 C1   C17  C20
CONECT      C22    3 C20  O23  O26
CONECT      O23    1 C22
CONECT      C24    4 C7   N19  H24 H24A
CONECT      C25    4 C13  F27  F28  F29
CONECT      O26    2 C22 HO26
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      F29    1 C25
CONECT      O30    1 C6
CONECT      N31    3 C9  HN31 HN3A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO26    1 O26
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
END   
HET    053             46
HETNAM     053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr
HETNAM   2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a
HETNAM   3 053 cid
FORMUL      053    C21 H15 F3 N4 O3

RESIDUE   054     49
CONECT      C1     3 C2   C4   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   C13
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   N21
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      C13    4 N7   C14  H13 H13A
CONECT      C14    3 C13  C16  C20
CONECT      C15    4 C1   F32  F33  F34
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N35
CONECT      C20    3 C14  C19  H20
CONECT      N21    3 C9   C22  C24
CONECT      C22    3 N21  N23  O26
CONECT      N23    3 C22  C29 HN23
CONECT      C24    3 N21  O25  C28
CONECT      O25    1 C24
CONECT      O26    1 C22
CONECT      C27    3 C28  S31  H27
CONECT      C28    3 C24  C27  C29
CONECT      C29    3 N23  C28  C30
CONECT      C30    3 C29  S31  H30
CONECT      S31    2 C27  C30
CONECT      F32    1 C15
CONECT      F33    1 C15
CONECT      F34    1 C15
CONECT      N35    3 C19 HN35 HN3A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
END   
HET    054             49
HETNAM     054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr
HETNAM   2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1
HETNAM   3 054 H-indole-2-carboxylic acid
FORMUL      054    C22 H14 F3 N5 O4 S1

RESIDUE   055     57
CONECT      CL1    1 C30
CONECT      C30    3 CL1  C29  C25
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C31  C25
CONECT      C31    4 C26  H31 H31A H31B
CONECT      C25    3 C30  C26  N24
CONECT      N24    3 C25  C23 HN24
CONECT      C23    3 N24  O33  N22
CONECT      O33    1 C23
CONECT      N22    3 C23  C5  HN22
CONECT      C5     3 N22  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C7   C2
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C2     3 C1   C10  C3
CONECT      C10    3 C9   C2   H10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C11
CONECT      C11    3 C4   O14  N12
CONECT      O14    1 C11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C16  C46  H13
CONECT      C16    3 C13  O21  O20
CONECT      O21    2 C16 HO21
CONECT      O20    1 C16
CONECT      C46    3 C13  C47  C51
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C46  C50  H51
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HN24    1 N24
CONECT     HN22    1 N22
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     HO21    1 O21
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
END   
HET    055             57
HETNAM     055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na
HETNAM   2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
FORMUL      055    C27 H22 Cl1 N3 O4

RESIDUE   056     32
CONECT      O17    2 C16  H17
CONECT      C16    3 O17  O18  C12
CONECT      O18    1 C16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      S8     2 C9   C7
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C10  S8  H91C H92C
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     4 S8   C2  H71C H72C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   CL2
CONECT      CL2    1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 O17
END   
HET    056             32
HETNAM     056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI
HETNAM   2 056 D
FORMUL      056    C15 H12 Cl2 O2 S1

RESIDUE   057     49
CONECT      O21    1 C20
CONECT      C20    3 O21  N22  C15
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C26  C27  C24
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24 HO25
CONECT      C15    3 C20  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C16  C13  H18
CONECT      C13    3 C18  N11  C14
CONECT      N11    3 C13  C19  C12
CONECT      C19    4 N11  H19 H19A H19B
CONECT      C12    3 N11  C10  H12
CONECT      C17    3 C15  C14  H17
CONECT      C14    3 C13  C17  C10
CONECT      C10    3 C12  C14  C9
CONECT      C9     3 C10  N5   C8
CONECT      N5     3 C9   C6   HN5
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C3   C6
CONECT      C3     3 C7   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 N5   C7   N4
CONECT      N4     2 C6   C1
CONECT      C1     3 C2   N4   H1
CONECT     HN22    1 N22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    057             49
HETNAM     057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[
HETNAM   2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
FORMUL      057    C21 H22 N4 O2

RESIDUE   058     42
CONECT      C1     3 CL1  C2   C4
CONECT      F1     1 C16
CONECT      N1     3 C5   C8   C9
CONECT      O1     2 C10  HO1
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C10
CONECT      C3     3 C2   C8   H3
CONECT      C4     3 C1   C7   H4
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 N1   C3   C7
CONECT      C9     4 N1   C17  H9   H9A
CONECT      C10    3 O1   O2   C5
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 F1   C11  C15
CONECT      C17    3 C9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    058             42
HETNAM     058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox
HETNAM   2 058 ylic acid
FORMUL      058    C22 H15 Cl1 F1 N1 O2

RESIDUE   059     63
CONECT      C36    3 C37  C35  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C35  H40
CONECT      C35    3 C36  C40  C34
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO25    1 O25
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    059             63
HETNAM     059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME
HETNAM   2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY
HETNAM   3 059 L}PROPANOIC ACID
FORMUL      059    C22 H31 N2 O6 P1 S1

RESIDUE   05B     51
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O10  C12
CONECT      N5     3 C8   C9   HN5
CONECT      C6     4 C1   C9   H6   H6A
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 N5   C7   H8   H8A
CONECT      C9     4 N5   C6   H9   H9A
CONECT      O10    1 C4
CONECT      C11    3 C1   C12  N15
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C11  C14 HN15
CONECT      C16    3 C14  C17  N21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  O30
CONECT      C27    3 C24  C26  O28
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  O30  H29 H29A
CONECT      O30    2 C26  C29
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    05B             51
HETNAM     05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd
HETNAM   2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-
HETNAM   3 05B one
FORMUL      05B    C22 H21 N5 O3

RESIDUE   05L     45
CONECT      SE     2 C1   C1'
CONECT      C1     4 SE   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 SE   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  C7'  H6' H6'A
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
END   
HET    05L             45
HETNAM     05L heptyl 1-seleno-beta-D-glucopyranoside
FORMUL      05L    C13 H26 O5 Se1

RESIDUE   05N     21
CONECT      N3     3 C19  C52  H2
CONECT      C19    4 N3   C20  C22  H15
CONECT      C20    4 C19  C21  C53  H16
CONECT      C21    4 C20  O9   C52  H17
CONECT      C22    3 C19  O2   O3
CONECT      O9     2 C21  H40
CONECT      C52    4 N3   C21  H41  H42
CONECT      C53    4 C20  H43  H44  H45
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H40    1 O9
CONECT      H41    1 C52
CONECT      H42    1 C52
CONECT      H43    1 C53
CONECT      H44    1 C53
CONECT      H45    1 C53
CONECT      H2     1 N3
CONECT      O2     2 C22  H11
CONECT      O3     1 C22
CONECT      H11    1 O2
END   
HET    05N             21
HETNAM     05N (3R,4R)-4-hydroxy-3-methyl-L-proline
FORMUL      05N    C6 H11 N1 O3

RESIDUE   05R     18
CONECT      CBE    3 OBF  CBG  OXT
CONECT      OBF    1 CBE
CONECT      CBG    4 CBE  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  CBO
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CLL  CBM
CONECT      CLL    1 CBK
CONECT      CBM    3 CBK  CLN  CBO
CONECT      CLN    1 CBM
CONECT      CBO    3 CBH  CBM  HBO
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBO    1 CBO
CONECT      OXT    2 CBE  HXT
CONECT      HXT    1 OXT
END   
HET    05R             18
HETNAM     05R 2-(3,4-dichlorophenyl)ethanoic acid
FORMUL      05R    C8 H6 Cl2 O2

RESIDUE   05S     62
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C23  H18
CONECT      C19    4 C18  N3   H19  H20
CONECT      N3     3 C19  C20  H21
CONECT      C20    4 N3   C21  H23  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    4 C3   C21  H27  H28
CONECT      C23    4 C18  H29  H30  H31
CONECT      C24    3 C15  O2   N4
CONECT      O2     1 C24
CONECT      N4     3 C24  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 N3
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 N4
CONECT      H33    1 N4
END   
HET    05S             62
HETNAM     05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16
HETNAM   2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad
HETNAM   3 05S ecino[9,8-a]indole-9-carboxamide
FORMUL      05S    C24 H32 N4 O2

RESIDUE   05T     30
CONECT      CAA    4 CAB  CAJ  HAA HAAA
CONECT      CAB    4 CAA  NAC  CAG  HAB
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  NAE  NAF
CONECT      NAE    3 CAD HNAE HNAA
CONECT      NAF    2 CAD HNAF
CONECT      CAG    4 CAB  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAK  HAI
CONECT      CAJ    4 CAA  CAI  HAJ HAJA
CONECT      CAK    4 CAI  NAL  HAK HAKA
CONECT      NAL    3 CAK HNAL  H2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HNAF    1 NAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      H2     1 NAL
END   
HET    05T             30
HETNAM     05T 1-[4-(aminomethyl)cyclohexyl]guanidine
FORMUL      05T    C8 H18 N4

RESIDUE   060     17
CONECT      C      4 S    H    HA   HB
CONECT      N      3 C2   HN   H3
CONECT      S      2 C    C1
CONECT      C1     4 S    C2   H1   H1A
CONECT      C2     4 N    C1   C13  H2
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      C13    3 C2   O4   O5
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H3     1 N
END   
HET    060             17
HETNAM     060 S-methyl-D-cysteine
FORMUL      060    C4 H9 N1 O2 S1

RESIDUE   061     58
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   N4
CONECT      N4     3 N3   C5   HN4
CONECT      C5     3 N1   N4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C15  N19 H181 H182
CONECT      N19    3 C18  C20  C33
CONECT      C20    3 N19  C21  N25
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      N25    2 C20  C26
CONECT      C26    3 N25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O30  C31
CONECT      O30    2 C29  HOU
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 N19  C32  O34
CONECT      O34    1 C33
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HOU    1 O30
CONECT      H31    1 C31
END   
HET    061             58
HETSYN     061 L-159,061
HETNAM     061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y
HETNAM   2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE
FORMUL      061    C26 H24 N6 O2

RESIDUE   062     60
CONECT      N1     3 C2   C6   O60
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C10    3 C3   C11  C13
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C4   C11  O21  C22
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O21    2 C12  H21
CONECT      C22    3 C12  N23  O63
CONECT      N23    3 C22  C24  C27
CONECT      C24    4 N23  C25  C34  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N23  C26 H271 H272
CONECT      C34    3 C24  N36  O64
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  C41  C45
CONECT      C41    3 C38  C42  H41
CONECT      C42    3 C41  C43  CL1
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C38  C44  C53
CONECT      CL1    1 C42
CONECT      C53    4 C45  N54 H531 H532
CONECT      N54    3 C53 H541 H542
CONECT      O60    1 N1
CONECT      O63    1 C22
CONECT      O64    1 C34
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    062             60
HETNAM     062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET
HETNAM   2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE
FORMUL      062    C26 H25 Cl1 N4 O4

RESIDUE   064     58
CONECT      C1     3 N4   C2   C3
CONECT      N4     2 C1   O9
CONECT      C5     3 C10  C2   O9
CONECT      C6     4 C2   O11  H6   H6A
CONECT      C7     3 C3   C12 CL13
CONECT      C8     3 C3   C14 CL15
CONECT      C10    4 C5   C16  C17  H10
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C17    4 C10  H17 H17A H17B
CONECT      C18    3 C20  C21  O11
CONECT      C19    3 C12  C14  H19
CONECT      C20    3 C18  C22  H20
CONECT      C21    3 C18  C23  H21
CONECT      C22    3 C20  C24 CL25
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C22  C23  C26
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C33  H32
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      O9     2 N4   C5
CONECT      O11    2 C6   C18
CONECT      C12    3 C7   C19  H12
CONECT     CL13    1 C7
CONECT      C14    3 C8   C19  H14
CONECT     CL15    1 C8
CONECT     CL25    1 C22
CONECT      C31    3 C29  C33  C34
CONECT      C33    3 C32  C31  H33
CONECT      C34    3 C31  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34 HO36
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H33    1 C33
CONECT     HO36    1 O36
END   
HET    064             58
HETNAM     064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth
HETNAM   2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac
HETNAM   3 064 id
FORMUL      064    C28 H22 Cl3 N1 O4

RESIDUE   065     76
CONECT      C2     3 O39  C3   C7
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  O41 H401 H402
CONECT      O41    2 C40  C3
CONECT      C3     3 C2   O41  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38 H321 H322
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H24    1 C24
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H20    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H4     1 C4
END   
HET    065             76
HETSYN     065 RL-98065, [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N
HETSYN   2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH
HETSYN   3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT
HETSYN   4 065 E
HETNAM     065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY
HETNAM   2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-
HETNAM   3 065 1-PHENYLBUTAN-2-YLCARBAMATE
FORMUL      065    C28 H36 N2 O9 S1

RESIDUE   066     63
CONECT      O5     1 C26
CONECT      C26    3 O5   N4   C8
CONECT      N4     3 C26  HN4 HN4A
CONECT      C8     3 C26  C9   C7
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C16  C11
CONECT      C16    3 C10  C15  C7
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  S    C13
CONECT      S      4 C14  O3   C17  O2
CONECT      O3     1 S
CONECT      C17    3 S    C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C23  C20
CONECT      C23    3 C21  N3   O4
CONECT      N3     3 C23  C25  C24
CONECT      C25    4 N3   H25 H25A H25B
CONECT      C24    4 N3   H24 H24A H24B
CONECT      O4     1 C23
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      O2     1 S
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C10  C13  C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C7     3 C8   C16  N1
CONECT      N1     3 C7   C6   HN1
CONECT      C6     3 N1   C27  C5
CONECT      C27    3 C6   C2   H27
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C27  C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN1    1 N1
CONECT      H27    1 C27
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    066             63
HETNAM     066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy
HETNAM   2 066 phenyl)amino]-8-methylquinoline-3-carboxamide
FORMUL      066    C27 H26 N4 O5 S1

RESIDUE   067     34
CONECT      NAA    2 NAB  CAF
CONECT      NAB    2 NAA  NAG
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      OAE    1 SAJ
CONECT      CAF    3 NAA  CAL  CAP
CONECT      NAG    3 NAB  CAH  CAL
CONECT      CAH    3 CAC  NAG  CAM
CONECT      CAI    3 CAD  SAJ  CAN
CONECT      SAJ    4 OAE  CAI  NAK  OAO
CONECT      NAK    3 SAJ HNAK HNAA
CONECT      CAL    3 CAF  NAG  HAL
CONECT      CAM    3 CAH  CAN  HAM
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    1 SAJ
CONECT      CAP    4 RU   CAF  CAQ  CAT
CONECT      CAQ    3 RU   CAP  CAR
CONECT      CAR    3 RU   CAQ  CAS
CONECT      CAS    3 RU   CAR  CAT
CONECT      CAT    3 RU   CAP  CAS
CONECT      CAU    4 RU   CAV  CAY  HAU
CONECT      CAV    3 RU   CAU  CAW
CONECT      CAW    3 RU   CAV  CAX
CONECT      CAX    3 RU   CAW  CAY
CONECT      CAY    3 RU   CAU  CAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAK    1 NAK
CONECT     HNAA    1 NAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
END   
HET    067             34
HETNAM     067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam
HETNAM   2 067 ide
FORMUL      067    C18 H8 N4 O2 Ru1 S1

RESIDUE   068     43
CONECT      C19    4 C1  H191 H192 H193
CONECT      C1     3 C19  O2   C14
CONECT      O2     1 C1
CONECT      C14    3 C1   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C8
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   O1   C17  H2
CONECT      O1     2 C2   H1
CONECT      C17    4 C2   C18 H171 H172
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 O1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 O19
END   
HET    068             43
HETNAM     068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
FORMUL      068    C19 H20 O4

RESIDUE   069     18
CONECT      C3     3 O3   C2   C4
CONECT      O3     2 C3   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    O2   H
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O2     2 N    HA
CONECT      H3     1 O3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      HA     1 O2
CONECT      H5     1 C5
END   
HET    069             18
HETNAM     069 N,3-DIHYDROXYBENZAMIDE
FORMUL      069    C7 H7 N1 O3

RESIDUE   06B     23
CONECT      BR     1 C10
CONECT      C10    3 BR   C12  C9
CONECT      C12    3 C10  O13  C4
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H1   H2   H3
CONECT      C4     3 C12  C2   C5
CONECT      C2     3 C4   O3   O1
CONECT      O3     2 C2   H4
CONECT      O1     1 C2
CONECT      C9     3 C10  C8   H5
CONECT      C8     3 C9   C5   H6
CONECT      C5     3 C4   C8   O6
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H8   H9
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 O3
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
END   
HET    06B             23
HETNAM     06B 3-bromo-2,6-dimethoxybenzoic acid
FORMUL      06B    C9 H9 Br1 O4

RESIDUE   06C      5
CONECT      C1     4 H    HA   HB   I1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      HB     1 C1
CONECT      I1     1 C1
END   
HET    06C              5
HETSYN     06C Methyl iodine
HETNAM     06C Iodomethane
FORMUL      06C    C1 H3 I1

RESIDUE   06F     74
CONECT      CAA    4 CBC  HAA HAAA HAAB
CONECT      CAB    4 CBM  HAB HABA HABB
CONECT      CAC    4 CBM  HAC HACA HACB
CONECT      CAD    4 CBM  HAD HADA HADB
CONECT      OAE    1 CBA
CONECT      OAF    1 CBB
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CBD  HAH
CONECT      CAI    3 CAG  CBE  HAI
CONECT      CAJ    3 CAM  CBC  HAJ
CONECT      CAK    3 CAN  CBC  HAK
CONECT      CAL    3 CAO  CBF  HAL
CONECT      CAM    3 CAJ  CBG  HAM
CONECT      CAN    3 CAK  CBG  HAN
CONECT      CAO    3 CAL  CBK  HAO
CONECT      CAP    3 CBD  CBE  HAP
CONECT      CAQ    3 CBF  CBH  HAQ
CONECT      CAR    3 CBI  CBJ  HAR
CONECT      CAS    4 CAT  CAU  HAS HASA
CONECT      CAT    4 CAS  CAV  HAT HATA
CONECT      CAU    4 CAS  CBA  HAU HAUA
CONECT      CAV    4 CAT  CBH  HAV HAVA
CONECT      NAW    2 CBJ  NBL
CONECT      NAX    3 CBB  CBD HNAX
CONECT      NAY    3 CBB  CBI HNAY
CONECT      NAZ    3 CBE  CBF HNAZ
CONECT      CBA    3 OAE  CAU  CBK
CONECT      CBB    3 OAF  NAX  NAY
CONECT      CBC    3 CAA  CAJ  CAK
CONECT      CBD    3 CAH  CAP  NAX
CONECT      CBE    3 CAI  CAP  NAZ
CONECT      CBF    3 CAL  CAQ  NAZ
CONECT      CBG    3 CAM  CAN  NBL
CONECT      CBH    3 CAQ  CAV  CBK
CONECT      CBI    3 CAR  NAY  NBL
CONECT      CBJ    3 CAR  NAW  CBM
CONECT      CBK    3 CAO  CBA  CBH
CONECT      NBL    3 NAW  CBG  CBI
CONECT      CBM    4 CAB  CAC  CAD  CBJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
END   
HET    06F             74
HETNAM     06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am
HETNAM   3 06F ino]phenyl}urea
FORMUL      06F    C32 H35 N5 O2

RESIDUE   06H     64
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C24  H18
CONECT      C19    3 C18  O2   N3
CONECT      O2     1 C19
CONECT      N3     3 C19  C20  C23
CONECT      C20    4 N3   C21  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C3   C21  H23  H24
CONECT      C23    4 N3   H25  H26  H27
CONECT      C24    4 C18  H28  H29  H30
CONECT      C25    3 C15  O3   N4
CONECT      O3     1 C25
CONECT      N4     3 C25  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 N4
CONECT      H32    1 N4
END   
HET    06H             64
HETNAM     06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14
HETNAM   2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo
HETNAM   3 06H tetradecino[9,8-a]indole-9-carboxamide
FORMUL      06H    C25 H32 N4 O3

RESIDUE   06J     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C25
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C26
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  H18  H19
CONECT      C19    4 C18  C20  N3   H20
CONECT      C20    4 C19  C21  H21  H22
CONECT      C21    4 C20  C22  H23  H24
CONECT      C22    4 C21  N3   H25  H26
CONECT      N3     3 C19  C22  C23
CONECT      C23    4 N3   C24  H28  H29
CONECT      C24    4 C23  C25  H30  H31
CONECT      C25    4 C3   C24  H32  H33
CONECT      C26    3 C15  O2   N4
CONECT      O2     1 C26
CONECT      N4     3 C26  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 N4
CONECT      H35    1 N4
END   
HET    06J             66
HETNAM     06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1
HETNAM   2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4
HETNAM   3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami
HETNAM   4 06J de
FORMUL      06J    C26 H34 N4 O2

RESIDUE   06P     54
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H8
CONECT      C12    3 C1   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  C27
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 N24  H25 H25A H25B
CONECT      C26    3 N24  C27  H26
CONECT      C27    3 C18  C26  H27
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    06P             54
HETNAM     06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr
HETNAM   2 06P olinamide
FORMUL      06P    C21 H27 N4 O2 1+

RESIDUE   06T     75
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   C12
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   O1   C7
CONECT      O1     1 C6
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C4   C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C11    4 C8   H11  H12  H13
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C16  C28
CONECT      C16    3 C15  C17  N2
CONECT      C17    3 C12  C16  H16
CONECT      N2     3 C16  C18  H17
CONECT      C18    4 N2   C19  C27  H18
CONECT      C19    4 C18  C20  C26  H19
CONECT      C20    4 C19  N3   H20  H21
CONECT      N3     3 C20  C21  C23
CONECT      C21    4 N3   C22  H22  H23
CONECT      C22    4 C3   C21  H24  H25
CONECT      C23    3 N3   O2   C24
CONECT      O2     1 C23
CONECT      C24    4 C23  C25  N4   H26
CONECT      C25    4 C24  H27  H28  H29
CONECT      N4     3 C24  H30  H31
CONECT      C26    4 C19  H33  H34  H35
CONECT      C27    4 C18  H36  H37  H38
CONECT      C28    3 C15  O3   N5
CONECT      O3     1 C28
CONECT      N5     3 C28  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 N4
CONECT      H31    1 N4
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 N5
CONECT      H40    1 N5
END   
HET    06T             75
HETNAM     06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,
HETNAM   2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9
HETNAM   3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide
FORMUL      06T    C28 H39 N5 O3

RESIDUE   06U     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    3 CAU  CAY  HAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAU    3 CAA  CAS  CAV
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  NAX  HAW
CONECT      NAX    2 CAW  CAY
CONECT      CAY    3 CAA  NAX  HAY
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06U             51
HETNAM     06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but
HETNAM   2 06U -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06U    C22 H23 N5 O1

RESIDUE   06V     55
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    4 NAU  CAY  HAA HAAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  NAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      NAU    3 CAA  CAS  CAV
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  OAX  HAW HAWA
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 CAA  OAX  HAY HAYA
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06V             55
HETNAM     06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b
HETNAM   2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06V    C21 H27 N5 O2

RESIDUE   06W     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAH
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   NAJ
CONECT      CAA    3 CAU  CAY  HAA
CONECT      NAH    3 C2  HNAH HNAA
CONECT      CAI    4 C4   CAZ  HAI HAIA
CONECT      NAJ    3 C6  HNAJ HNAB
CONECT      CAK    2 C5   CAL
CONECT      CAL    2 CAK  CAM
CONECT      CAM    4 CAL  CAN  CAO  HAM
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    3 CAM  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAU    3 CAA  CAS  CAV
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  NAX  HAW
CONECT      NAX    2 CAW  CAY
CONECT      CAY    3 CAA  NAX  HAY
CONECT      CAZ    4 CAI  HAZ HAZA HAZB
CONECT      OBA    2 CAQ  CBB
CONECT      CBB    4 OBA  HBB HBBA HBBB
CONECT      HAA    1 CAA
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAB    1 NAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    06W             51
HETNAM     06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but
HETNAM   2 06W -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      06W    C22 H23 N5 O1

RESIDUE   06X     53
CONECT     CLAG    1 CAZ
CONECT      CAZ    3CLAG  CAJ  CBA
CONECT      CAJ    3 CAZ  CAH  H1
CONECT      CAH    3 CAJ  CAI  H2
CONECT      CAI    3 CAH  CAK  H3
CONECT      CAK    3 CAI  CBA  H4
CONECT      CBA    3 CAZ  CAK  CBB
CONECT      CBB    4 CBA  CAY  CAX  H25
CONECT      CAY    3 CBB  CAV  CAW
CONECT      CAV    3 CAY  OAF  OAS
CONECT      OAF    1 CAV
CONECT      OAS    2 CAV  CAL
CONECT      CAL    4 OAS  CAA  H5   H6
CONECT      CAA    4 CAL  H7   H8   H9
CONECT      CAX    3 CBB  CAU  CAT
CONECT      CAU    3 CAX  OAE  OAQ
CONECT      OAE    1 CAU
CONECT      OAQ    2 CAU  CAB
CONECT      CAB    4 OAQ  H10  H11  H12
CONECT      CAT    3 CAX  CAC  NAP
CONECT      CAC    4 CAT  H13  H14  H15
CONECT      NAP    3 CAT  CAW  H26
CONECT      CAW    3 CAY  NAP  CAO
CONECT      CAO    4 CAW  OAR  H16  H17
CONECT      OAR    2 CAO  CAN
CONECT      CAN    4 OAR  CAM  H18  H19
CONECT      CAM    4 CAN  NAD  H20  H21
CONECT      NAD    3 CAM  H22  H23
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 NAD
CONECT      H23    1 NAD
CONECT      H25    1 CBB
CONECT      H26    1 NAP
END   
HET    06X             53
HETSYN     06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro
HETSYN   2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
HETNAM     06X Amlodipine
FORMUL      06X    C20 H25 Cl1 N2 O5

RESIDUE   06Y     19
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H30  H31
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   H35
CONECT      C8     3 C3   C7   H36
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    06Y             19
HETNAM     06Y 2-phenoxyethanoic acid
FORMUL      06Y    C8 H8 O3

RESIDUE   06Z     34
CONECT      F      1 C18
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 F    C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    06Z             34
HETNAM     06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph
HETNAM   2 06Z enyl)methanone
FORMUL      06Z    C16 H12 F1 N3 O1 S1

RESIDUE   070     42
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  C23
CONECT      C23    4 C24  O5   C22  H9
CONECT      C22    4 C23  O4   C14  H10
CONECT      O4     2 C22  H11
CONECT      C14    4 C22  C15  N2   H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      N2     3 C14  H20  H21
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 O4
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 N2
CONECT      H21    1 N2
END   
HET    070             42
HETNAM     070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox
HETNAM   2 070 iran-2-yl]propan-1-ol
FORMUL      070    C18 H21 N1 O2

RESIDUE   071     61
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N18
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 N3   C5   C10
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C5   C7   H8   H8A
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C6   C9   N11
CONECT      N11    3 C10  N12  C17
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    3 C13  N15  O16
CONECT      N15    3 C14 HN15 HN1A
CONECT      O16    1 C14
CONECT      C17    4 N11  H17 H17A H17B
CONECT      N18    3 C2   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  O25
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H26 H26A H26B
CONECT      N30    3 C21  C31  C35
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32  C34  C36
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 N30  C34  H35 H35A
CONECT      C36    4 N33  H36 H36A H36B
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    071             61
HETNAM     071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1
HETNAM   2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car
HETNAM   3 071 boxamide
FORMUL      071    C23 H28 N8 O2

RESIDUE   072     90
CONECT      S1B    2 C1B  C2A
CONECT      C1A    3 C1B  O1A  N3A
CONECT      C1B    4 S1B  C1A  C1C  H1B
CONECT      O1A    1 C1A
CONECT      C1C    4 C1B  C1D H1C1 H1C2
CONECT      C1D    3 C1C  O1D  N4A
CONECT      O1D    1 C1D
CONECT      C2A    4 S1B  C2B  N3A  H2A
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G H2H1 H2H2 H2H3
CONECT      N3A    3 C1A  C2A  C3B
CONECT      C3B    4 N3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    3 C3E  C3G  C3H
CONECT      C3G    3 C3F  C3I  H3G
CONECT      C3H    3 C3F  C3J  H3H
CONECT      C3I    3 C3G  C3K  H3I
CONECT      C3J    3 C3H  C3K  H3J
CONECT      C3K    3 C3I  C3J  C3L
CONECT      C3L    3 C3K  O3M  O3N
CONECT      O3M    2 C3L HOM3
CONECT      O3N    1 C3L
CONECT      N4A    3 C1D  C4B  C5B
CONECT      C4B    4 N4A  C4C H4B1 H4B2
CONECT      C4C    3 C4B  C4E  C4D
CONECT      C4E    3 C4C  C4G  H4E
CONECT      C4D    3 C4C  C4F  H4D
CONECT      C4G    3 C4E  C4H  H4G
CONECT      C4F    3 C4D  C4H  H4F
CONECT      C4H    3 C4G  C4F  H4H
CONECT      C5B    4 N4A  C5C H5B1 H5B2
CONECT      C5C    3 C5B  C5D  C5E
CONECT      C5D    3 C5C  C5F  H5D
CONECT      C5E    3 C5C  C5G  H5E
CONECT      C5F    3 C5D  C5H  H5F
CONECT      C5G    3 C5E  C5H  H5G
CONECT      C5H    3 C5F  C5G  H5H
CONECT      H1B    1 C1B
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2H3    1 C2H
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT      H3G    1 C3G
CONECT      H3H    1 C3H
CONECT      H3I    1 C3I
CONECT      H3J    1 C3J
CONECT     HOM3    1 O3M
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H4E    1 C4E
CONECT      H4D    1 C4D
CONECT      H4G    1 C4G
CONECT      H4F    1 C4F
CONECT      H4H    1 C4H
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H5F    1 C5F
CONECT      H5G    1 C5G
CONECT      H5H    1 C5H
END   
HET    072             90
HETSYN     072 THIAZOLIDINONE; GW0072
HETNAM     072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX
HETNAM   2 072 O-5-THIAZOLIDINE
FORMUL      072    C37 H46 N2 O4 S1

RESIDUE   073     71
CONECT      O71    1 C65
CONECT      C65    3 O71  O66  C58
CONECT      O66    2 C65  C67
CONECT      C67    4 O66 H671 H672 H673
CONECT      C58    3 C65  C57  C59
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C57  C55  H56
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C55  H60
CONECT      C55    3 C56  C60  C11
CONECT      C11    4 C55  N12  C13  C37
CONECT      N12    3 C11  N23  C19
CONECT      N23    2 N12  N22
CONECT      N22    2 N23  C18
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 N12  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  H16
CONECT      C13    4 C11  C2  H131 H132
CONECT      C2     3 C13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C28  C6
CONECT      C28    4 C5   F30  P31  F29
CONECT      F30    1 C28
CONECT      P31    4 C28  O34  O33  O32
CONECT      O34    2 P31  H34
CONECT      O33    1 P31
CONECT      O32    2 P31  H32
CONECT      F29    1 C28
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C37    4 C11  C38 H371 H372
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C49  C45
CONECT      C49    3 C43  C48  H49
CONECT      C48    3 C49  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C43  C46  H45
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      H57    1 C57
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      H34    1 O34
xxCONECT      H32    1 O32
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
END   
HET    073             71
HETNAM     073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX
HETNAM   2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)
HETNAM   3 073 METHYLPHOSPHONIC ACID
FORMUL      073    C32 H28 F2 N3 O5 P1

RESIDUE   074     58
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4  HN11
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   O2   C6   H51
CONECT      O2     2 C5  HO21
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8  HN21
CONECT      C8     4 N2   C13  C9   H81
CONECT      C13    3 C8   O4   N3
CONECT      O4     1 C13
CONECT      C9     4 C8   C11  C10  H91
CONECT      C11    4 C9   C12 H111 H112
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C11 H121 H122 H123
CONECT      N3     3 C13  C17  C14
CONECT      C17    4 N3   C18  C16 H171
CONECT      C18    3 C17  O    OT
CONECT      O      1 C18
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 N3   C15 H141 H142
CONECT      OT     2 C18  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HO21    1 O2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H171    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HXT    1 OT
END   
HET    074             58
HETSYN     074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY
HETSYN   2 074 L)-L-ISOLEUCYL-L-PROLINE]
HETNAM     074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL
HETNAM   2 074 INE
FORMUL      074    C18 H31 N3 O6

RESIDUE   075    101
CONECT      C      3 C1   N    H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N    H4
CONECT      C5     3 C2   C6   O
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C10  O    H91  H92
CONECT      C10    3 C9   O2   N1
CONECT      N      2 C    C4
CONECT      O      2 C5   C9
CONECT      O2     1 C10
CONECT      C12    3 O5   C21  N2
CONECT      O5     1 C12
CONECT      C21    4 C12  C11  N1   H21
CONECT      C11    4 C21  S   H111 H112
CONECT      S      4 C11  O8   C28  O6
CONECT      O8     1 S
CONECT      C28    4 S   H281 H282 H283
CONECT      O6     1 S
CONECT      N1     3 C10  C21  HN1
CONECT      C16    3 O3   C14  N3
CONECT      N2     3 C12  C13  HN2
CONECT      O3     1 C16
CONECT      C14    4 C16  C13  O1   H14
CONECT      C22    3 C15  C23  C27
CONECT      C15    4 C22  C13 H151 H152
CONECT      C25    3 C24  C26  H25
CONECT      C13    4 N2   C14  C15  H13
CONECT      O1     2 C14  HO1
CONECT      C23    3 C22  C24  H23
CONECT      C27    3 C22  C26  H27
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C20    3 O4   C17  N4
CONECT      N3     3 C16  C17  C19
CONECT      O4     1 C20
CONECT      C17    4 C20  N3   C18  H17
CONECT      C18    4 C17  C29  C30  S1
CONECT      C19    4 N3   S1  H191 H192
CONECT      C29    4 C18 H291 H292 H293
CONECT      C30    4 C18 H301 H302 H303
CONECT      S1     2 C18  C19
CONECT      N4     3 C20  C31  HN4
CONECT      O7     2 C35  HO7
CONECT      C31    4 N4   C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O7   C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36 H391 H392
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    075            101
HETSYN     075 KNI-10075
HETNAM     075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-
HETNAM   2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-
HETNAM   3 075 3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,
HETNAM   4 075 5-dimethyl-1,3-thiazolidine-4-carboxamide
FORMUL      075    C40 H45 N5 O9 S2

RESIDUE   076     74
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H30  H31
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H32
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   H35
CONECT      C8     3 C3   C7   H36
CONECT      N1     3 C1   C9   H29
CONECT      C9     4 N1   C13  C10  H21
CONECT      C13    3 C9   O3   N2
CONECT      O3     1 C13
CONECT      C10    4 C9   C11  C12  H22
CONECT      C11    4 C10  H26  H27  H28
CONECT      C12    4 C10  H23  H24  H25
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  C23
CONECT      C23    4 C24  O5   C22  H9
CONECT      C22    4 C23  O4   C14  H10
CONECT      O4     2 C22  H11
CONECT      C14    4 C22  C15  N2   H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      N2     3 C13  C14  H20
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 C8
CONECT      H29    1 N1
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 O4
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 N2
END   
HET    076             74
HETNAM     076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox
HETNAM   2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b
HETNAM   3 076 utanamide
FORMUL      076    C31 H36 N2 O5

RESIDUE   077     38
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C2   C3   C8
CONECT      C8     3 C6   C10  C14
CONECT      O1     2 C20  HA
CONECT      C10    3 C8   C60  H10
CONECT      C11    3 C13  C14  H11
CONECT      C12    4 C20  C16 H121 H122
CONECT      C20    4 O1   C12  C17  H20
CONECT      C13    3 C11  C60  C16
CONECT      C14    3 C8   C11  H14
CONECT      C60    3 C10  C13  H60
CONECT      C16    4 C12  C13 H161 H162
CONECT      C17    4 C20  C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  HB
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      HA     1 O1
CONECT      H20    1 C20
CONECT      H60    1 C60
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HB     1 O4
END   
HET    077             38
HETNAM     077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
FORMUL      077    C17 H18 O3

RESIDUE   078     46
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  H9
CONECT      C23    4 C24  N3   C22  H10
CONECT      N3     3 C23  H11  H12
CONECT      C22    4 C23  O4   C14  H14
CONECT      O4     2 C22  H15
CONECT      C14    4 C22  C15  N2   H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C16  C20  H23
CONECT      N2     3 C14  H24  H25
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 O5
CONECT      H10    1 C23
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 C22
CONECT      H15    1 O4
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 N2
CONECT      H25    1 N2
END   
HET    078             46
HETNAM     078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d
HETNAM   2 078 iol
FORMUL      078    C18 H24 N2 O2

RESIDUE   079     78
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H34  H35
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H36
CONECT      C5     3 C4   C6   H37
CONECT      C6     3 C5   C7   H38
CONECT      C7     3 C6   C8   H39
CONECT      C8     3 C3   C7   H40
CONECT      N1     3 C1   C9   H33
CONECT      C9     4 N1   C13  C10  H25
CONECT      C13    3 C9   O3   N2
CONECT      O3     1 C13
CONECT      C10    4 C9   C11  C12  H26
CONECT      C11    4 C10  H30  H31  H32
CONECT      C12    4 C10  H27  H28  H29
CONECT      C27    3 C28  C26  H1
CONECT      C28    3 C27  C29  H2
CONECT      C29    3 C28  C30  H3
CONECT      C30    3 C29  C31  H4
CONECT      C31    3 C30  C26  H5
CONECT      C26    3 C27  C31  C25
CONECT      C25    4 C26  C24  H6   H7
CONECT      C24    4 C25  O5   C23  H8
CONECT      O5     2 C24  H9
CONECT      C23    4 C24  N3   C22  H10
CONECT      N3     3 C23  H11  H12
CONECT      C22    4 C23  O4   C14  H14
CONECT      O4     2 C22  H15
CONECT      C14    4 C22  C15  N2   H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H19
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C16  C20  H23
CONECT      N2     3 C13  C14  H24
CONECT      H34    1 C2
CONECT      H35    1 C2
CONECT      H36    1 C4
CONECT      H37    1 C5
CONECT      H38    1 C6
CONECT      H39    1 C7
CONECT      H40    1 C8
CONECT      H33    1 N1
CONECT      H25    1 C9
CONECT      H26    1 C10
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H1     1 C27
CONECT      H2     1 C28
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 O5
CONECT      H10    1 C23
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H14    1 C22
CONECT      H15    1 O4
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 N2
END   
HET    079             78
HETNAM     079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl
HETNAM   2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
FORMUL      079    C31 H39 N3 O5

RESIDUE   07B     32
CONECT      CBK    4 CAR  CBJ  OX0  HBK
CONECT      CAR    4 CBK  CBO HAR1 HAR2
CONECT      CBO    4 CAR  CBA  CBN  HBO
CONECT      CBA    3 CBO  OAE  OAT
CONECT      OAE    1 CBA
CONECT      OAT    2 CBA  CAB
CONECT      CAB    4 OAT HAB1 HAB2 HAB3
CONECT      CBN    4 CBO  CAZ  CAQ  HBN
CONECT      CAZ    3 CBN  OAD  OAS
CONECT      OAD    1 CAZ
CONECT      OAS    2 CAZ  CAA
CONECT      CAA    4 OAS HAA1 HAA2 HAA3
CONECT      CAQ    4 CBN  CBJ HAQ1 HAQ2
CONECT      CBJ    4 CBK  CAQ  OAV  HBJ
CONECT      OAV    2 CBJ  HAV
CONECT      OX0    2 CBK  HX0
CONECT      HBK    1 CBK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBJ    1 CBJ
CONECT      HX0    1 OX0
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAV    1 OAV
END   
HET    07B             32
HETNAM     07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic
HETNAM   2 07B arboxylate
FORMUL      07B    C10 H16 O6

RESIDUE   07G     54
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   F1   C5
CONECT      F1     1 C4
CONECT      C5     3 C4   F2   C6
CONECT      F2     1 C5
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C3   C1   C7
CONECT      C7     4 C2   N1   H4   H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     3 N1   O1   H6
CONECT      O1     1 C8
CONECT      C9     3 N1   C10  C11
CONECT      C10    3 C9   O2   N3
CONECT      O2     1 C10
CONECT      N3     3 C10  C20  H8
CONECT      C20    4 N3   C22  C23  C21
CONECT      C22    4 C20  H9   H10  H11
CONECT      C23    4 C20  H12  H13  H14
CONECT      C21    4 C20  H15  H16  H17
CONECT      C11    3 C9   C14  C12
CONECT      C14    3 C11  C15  C13
CONECT      C15    3 C14  C16  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C13  H20
CONECT      C13    3 C14  C18  N2
CONECT      N2     3 C13  C12  H21
CONECT      C12    3 C11  N2   C19
CONECT      C19    3 C12  O4   O3
CONECT      O4     2 C19  H22
CONECT      O3     1 C19
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C18
CONECT      H21    1 N2
CONECT      H22    1 O4
END   
HET    07G             54
HETNAM     07G 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl
HETNAM   2 07G )-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
FORMUL      07G    C23 H21 Cl1 F2 N3 O4 1+

RESIDUE   07H     54
CONECT      C1     3 C4   C2   C3
CONECT      C4     3 C1   C8   H1
CONECT      C8     3 C4   C10  H2
CONECT      C10    3 C8   C6   H3
CONECT      C6     3 C10  C2   H4
CONECT      C2     3 C1   C6   O5
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   C7   H5   H6
CONECT      C7     3 C9   C3   C26
CONECT      C3     3 C1   C7   H7
CONECT      C26    4 C7   N23  H8   H9
CONECT      N23    3 C26  C22  C24
CONECT      C22    4 N23  C21  H11  H12
CONECT      C21    4 C22  N19  H13  H14
CONECT      N19    3 C21  C25  C18
CONECT      C25    4 N19  C24  H15  H16
CONECT      C24    4 N23  C25  H17  H18
CONECT      C18    3 N19  O20  C14
CONECT      O20    1 C18
CONECT      C14    3 C18  C13  C16
CONECT      C13    3 C14  C12  H19
CONECT      C12    3 C13  C11  H20
CONECT      C11    3 C12  C15  H21
CONECT      C15    3 C11  C16  C17
CONECT      C16    3 C14  C15  H22
CONECT      C17    3 C15  N27  C30
CONECT      N27    3 C17  N28  H23
CONECT      N28    2 N27  C29
CONECT      C29    3 N28  C30  H24
CONECT      C30    3 C17  C29  H25
CONECT      H1     1 C4
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C3
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C13
CONECT      H20    1 C12
CONECT      H21    1 C11
CONECT      H22    1 C16
CONECT      H23    1 N27
CONECT      H24    1 C29
CONECT      H25    1 C30
END   
HET    07H             54
HETNAM     07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo
HETNAM   2 07H l-5-yl)phenyl]methanone
FORMUL      07H    C24 H24 N4 O2

RESIDUE   07J     69
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N16
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   C14
CONECT      C5     3 C4   CL1  C7
CONECT      CL1    1 C5
CONECT      C7     3 C5   O8   C10
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H2   H3   H4
CONECT      C10    3 C7   C11  H5
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H6   H7   H8
CONECT      C14    3 C4   C11  CL2
CONECT      CL2    1 C14
CONECT      N16    3 C2   C17  C18
CONECT      C17    4 N16  H9   H10  H11
CONECT      C18    3 N16  C19  N23
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  N21  N24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  H13
CONECT      N23    2 C18  C22
CONECT      N24    3 C20  C25  H14
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  N31
CONECT      C29    3 C28  C30  H17
CONECT      C30    3 C25  C29  H18
CONECT      N31    3 C28  C32  C38
CONECT      C32    4 N31  C33  H19  H20
CONECT      C33    4 C32  N34  H21  H22
CONECT      N34    3 C33  C35  C37
CONECT      C35    4 N34  C36  H24  H25
CONECT      C36    4 C35  H26  H27  H28
CONECT      C37    4 N34  C38  H29  H30
CONECT      C38    4 N31  C37  H31  H32
CONECT      H1     1 N3
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C22
CONECT      H14    1 N24
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C32
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 C36
CONECT      H28    1 C36
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C38
CONECT      H32    1 C38
END   
HET    07J             69
HETSYN     07J BGJ398
HETNAM     07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp
HETNAM   2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
FORMUL      07J    C26 H31 Cl2 N7 O3

RESIDUE   07K     22
CONECT      C10    3 C09  C11  H1
CONECT      C01    3 C02  C06  C11
CONECT      C02    3 C01  N03  C08
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C06  H4   H5
CONECT      C08    3 C02  C09  C12
CONECT      C09    3 C10  C08  H6
CONECT      C11    3 C10  C01  H7
CONECT      C12    4 C08  H8   H9   H10
CONECT      H1     1 C10
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 N07
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    07K             22
HETNAM     07K 8-methylquinolin-4-amine
FORMUL      07K    C10 H10 N2

RESIDUE   07L     18
CONECT      O11    1 C9
CONECT      C9     3 O11  C8   O10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C2   H2
CONECT      C2     3 C7   C3   C1
CONECT      O10    2 C9   C3
CONECT      C3     3 C2   O10  C4
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   O12  C6
CONECT      O12    2 C5   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 O12
CONECT      H5     1 C6
CONECT      H6     1 C1
END   
HET    07L             18
HETSYN     07L 7-hydroxycoumarin
HETNAM     07L 7-hydroxy-2H-chromen-2-one
FORMUL      07L    C9 H6 O3

RESIDUE   07M     35
CONECT      C1     3 C2   C17  C21
CONECT      C2     4 C1   S16  H1   H2
CONECT      C3     4 O4   C6   H3   H4
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C8   H5   H6
CONECT      C6     4 C3   C7   H7   H8
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   N10  S16
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  O15
CONECT      C12    3 C7   C11  C13
CONECT      C13    2 C12  N14
CONECT      N14    1 C13
CONECT      O15    2 C11  H9
CONECT      S16    2 C2   C9
CONECT      C17    3 C1   N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H10
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C1   C20  H12
CONECT      C22    2 C17  N23
CONECT      N23    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H9     1 O15
END   
HET    07M             35
HETNAM     07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4
HETNAM   2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
FORMUL      07M    C16 H12 N4 O2 S1

RESIDUE   07N     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C4
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C3
CONECT      C3     3 C2   CL2  C4
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C13  C17  H11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C11  C16  F19  H17
CONECT      F19    1 C17
CONECT      C20    3 N15  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  S24  C25
CONECT      S24    2 C20  C23
CONECT      C25    3 C23  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     HO27    1 O27
CONECT      HN6    1 N6
END   
HET    07N             41
HETNAM     07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca
HETNAM   2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca
HETNAM   3 07N rboxylic acid
FORMUL      07N    C15 H15 Cl2 F1 N4 O3 S1

RESIDUE   07O     32
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   CD
CONECT      CD     3 SG   OD   C1
CONECT      OD     1 CD
CONECT      C1     4 CD   C1A  C2   H7
CONECT      C1A    4 C1   H8   H9   H10
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C7   H14
CONECT      C7     3 C2   C6   H15
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1A
CONECT      H9     1 C1A
CONECT      H10    1 C1A
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    07O             32
HETNAM     07O S-[(2S)-2-phenylpropanoyl]-L-cysteine
FORMUL      07O    C12 H15 N1 O3 S1

RESIDUE   07P    171
CONECT      CCL    4 CCK  H1   H2   H3
CONECT      CCK    4 CCL  CCJ  H4   H5
CONECT      CCJ    4 CCK  CCI  H6   H7
CONECT      CCI    4 CCJ  CCH  H8   H9
CONECT      CCH    4 CCI  CCG  H10  H11
CONECT      CCG    4 CCH  CCF  H12  H13
CONECT      CCF    4 CCG  CCE  H14  H15
CONECT      CCE    4 CCF  CCD  H16  H17
CONECT      CCD    4 CCE  CCC  H18  H19
CONECT      CCC    4 CCD  CCB  H20  H21
CONECT      CCB    4 CCC  CCA  CBZ  H22
CONECT      CCA    4 CCB  CBZ  H23  H24
CONECT      CBZ    4 CCB  CCA  CBY  H25
CONECT      CBY    4 CBZ  CAH  H26  H27
CONECT      CAH    4 CBY  CAI  H28  H29
CONECT      CAI    4 CAH  CAJ  H30  H31
CONECT      CAJ    4 CAI  CAF  H32  H33
CONECT      CAF    4 CAJ  CAE  H34  H35
CONECT      CAE    4 CAF  CAD  H36  H37
CONECT      CAD    4 CAE  CAC  H38  H39
CONECT      CAC    4 CAD  OAG  CAB  H40
CONECT      OAG    2 CAC  H41
CONECT      CAB    4 CAC  CAA  NAW  H42
CONECT      CAA    4 CAB  O1   H43  H44
CONECT      O1     2 CAA  C1
CONECT      C1     4 O1   O5   C2   H45
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H46
CONECT      C6     4 C5   O6   H47  H48
CONECT      O6     2 C6   H49
CONECT      C4     4 C5   O4   C3   H50
CONECT      O4     2 C4   H51
CONECT      C3     4 C4   O3   C2   H52
CONECT      O3     2 C3   H53
CONECT      C2     4 C1   C3   O2   H54
CONECT      O2     2 C2   H55
CONECT      NAW    3 CAB  CAX  H56
CONECT      CAX    3 NAW  OAY  CAZ
CONECT      OAY    1 CAX
CONECT      CAZ    4 CAX  CBA  H57  H58
CONECT      CBA    4 CAZ  CBB  H59  H60
CONECT      CBB    4 CBA  CBC  H61  H62
CONECT      CBC    4 CBB  CBD  H63  H64
CONECT      CBD    4 CBC  CBE  H65  H66
CONECT      CBE    4 CBD  CBF  H67  H68
CONECT      CBF    4 CBE  CBG  H69  H70
CONECT      CBG    4 CBF  CBH  H71  H72
CONECT      CBH    4 CBG  CBI  H73  H74
CONECT      CBI    4 CBH  CBJ  H75  H76
CONECT      CBJ    4 CBI  CBK  H77  H78
CONECT      CBK    4 CBJ  CBL  H79  H80
CONECT      CBL    4 CBK  CBM  H81  H82
CONECT      CBM    4 CBL  CBN  H83  H84
CONECT      CBN    4 CBM  CBO  H85  H86
CONECT      CBO    4 CBN  CBP  H87  H88
CONECT      CBP    4 CBO  CBQ  H89  H90
CONECT      CBQ    4 CBP  CBR  H91  H92
CONECT      CBR    4 CBQ  CBS  H93  H94
CONECT      CBS    4 CBR  CBT  H95  H96
CONECT      CBT    4 CBS  CBU  H97  H98
CONECT      CBU    4 CBT  CBV  H99 H100
CONECT      CBV    4 CBU  CBW H101 H102
CONECT      CBW    4 CBV  CBX H103 H104
CONECT      CBX    4 CBW H105 H106 H107
CONECT      H1     1 CCL
CONECT      H2     1 CCL
CONECT      H3     1 CCL
CONECT      H4     1 CCK
CONECT      H5     1 CCK
CONECT      H6     1 CCJ
CONECT      H7     1 CCJ
CONECT      H8     1 CCI
CONECT      H9     1 CCI
CONECT      H10    1 CCH
CONECT      H11    1 CCH
CONECT      H12    1 CCG
CONECT      H13    1 CCG
CONECT      H14    1 CCF
CONECT      H15    1 CCF
CONECT      H16    1 CCE
CONECT      H17    1 CCE
CONECT      H18    1 CCD
CONECT      H19    1 CCD
CONECT      H20    1 CCC
CONECT      H21    1 CCC
CONECT      H22    1 CCB
CONECT      H23    1 CCA
CONECT      H24    1 CCA
CONECT      H25    1 CBZ
CONECT      H26    1 CBY
CONECT      H27    1 CBY
CONECT      H28    1 CAH
CONECT      H29    1 CAH
CONECT      H30    1 CAI
CONECT      H31    1 CAI
CONECT      H32    1 CAJ
CONECT      H33    1 CAJ
CONECT      H34    1 CAF
CONECT      H35    1 CAF
CONECT      H36    1 CAE
CONECT      H37    1 CAE
CONECT      H38    1 CAD
CONECT      H39    1 CAD
CONECT      H40    1 CAC
CONECT      H41    1 OAG
CONECT      H42    1 CAB
CONECT      H43    1 CAA
CONECT      H44    1 CAA
CONECT      H45    1 C1
CONECT      H46    1 C5
CONECT      H47    1 C6
CONECT      H48    1 C6
CONECT      H49    1 O6
CONECT      H50    1 C4
CONECT      H51    1 O4
CONECT      H52    1 C3
CONECT      H53    1 O3
CONECT      H54    1 C2
CONECT      H55    1 O2
CONECT      H56    1 NAW
CONECT      H57    1 CAZ
CONECT      H58    1 CAZ
CONECT      H59    1 CBA
CONECT      H60    1 CBA
CONECT      H61    1 CBB
CONECT      H62    1 CBB
CONECT      H63    1 CBC
CONECT      H64    1 CBC
CONECT      H65    1 CBD
CONECT      H66    1 CBD
CONECT      H67    1 CBE
CONECT      H68    1 CBE
CONECT      H69    1 CBF
CONECT      H70    1 CBF
CONECT      H71    1 CBG
CONECT      H72    1 CBG
CONECT      H73    1 CBH
CONECT      H74    1 CBH
CONECT      H75    1 CBI
CONECT      H76    1 CBI
CONECT      H77    1 CBJ
CONECT      H78    1 CBJ
CONECT      H79    1 CBK
CONECT      H80    1 CBK
CONECT      H81    1 CBL
CONECT      H82    1 CBL
CONECT      H83    1 CBM
CONECT      H84    1 CBM
CONECT      H85    1 CBN
CONECT      H86    1 CBN
CONECT      H87    1 CBO
CONECT      H88    1 CBO
CONECT      H89    1 CBP
CONECT      H90    1 CBP
CONECT      H91    1 CBQ
CONECT      H92    1 CBQ
CONECT      H93    1 CBR
CONECT      H94    1 CBR
CONECT      H95    1 CBS
CONECT      H96    1 CBS
CONECT      H97    1 CBT
CONECT      H98    1 CBT
CONECT      H99    1 CBU
CONECT     H100    1 CBU
CONECT     H101    1 CBV
CONECT     H102    1 CBV
CONECT     H103    1 CBW
CONECT     H104    1 CBW
CONECT     H105    1 CBX
CONECT     H106    1 CBX
CONECT     H107    1 CBX
END   
HET    07P            171
HETSYN     07P SMC124
HETNAM     07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g
HETNAM   2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide
FORMUL      07P    C55 H107 N1 O8

RESIDUE   07Q     43
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N14
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  C06  H2
CONECT      C05    4 C04  H3   H4   H5
CONECT      C06    3 C04  C07  C13
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  C09  H7
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H9   H10  H11
CONECT      C13    3 C06  C10  H12
CONECT      N14    3 C02  C15  H13
CONECT      C15    3 N14  N16  S25
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  N21  H15
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H16
CONECT      C23    3 C18  C22  H17
CONECT      C24    3 C17  S25  H18
CONECT      S25    2 C15  C24
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 N14
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
END   
HET    07Q             43
HETNAM     07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3
HETNAM   2 07Q -thiazol-2-yl)urea
FORMUL      07Q    C18 H18 N4 O2 S1

RESIDUE   07R     37
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  N12
CONECT      N03    3 C02  C04  H1
CONECT      C04    4 N03  C05  H2   H3
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C07  H5
CONECT      C09    3 C07  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C05  C10  H8
CONECT      N12    3 C02  C13  H9
CONECT      C13    3 N12  N14  S23
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C22
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      C22    3 C15  S23  H14
CONECT      S23    2 C13  C22
CONECT      H1     1 N03
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 O08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N12
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
END   
HET    07R             37
HETNAM     07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz
HETNAM   2 07R ol-2-yl)urea
FORMUL      07R    C16 H14 N4 O2 S1

RESIDUE   07S     60
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N6   H4
CONECT      N6     2 C1   C5
CONECT      C11    3 C4   S12  C15
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  N14  N16
CONECT      N14    2 C13  C15
CONECT      C15    3 C11  N14  H5
CONECT      N16    3 C13  C17  H6
CONECT      C17    3 N16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H7
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  N26
CONECT      C22    3 C17  C21  H9
CONECT      N26    3 C21  C27  C31
CONECT      C27    4 N26  C28  H10  H11
CONECT      C28    4 C27  N29  H12  H13
CONECT      N29    3 C28  C30  C40
CONECT      C30    4 N29  C31  H15  H16
CONECT      C31    4 N26  C30  H17  H18
CONECT      C40    4 N29  C41  H19  H20
CONECT      C41    3 C40  N44  O58
CONECT      N44    3 C41  C45  C49
CONECT      C45    4 N44  C46  H21  H22
CONECT      C46    4 C45  O47  H23  H24
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49  H25  H26
CONECT      C49    4 N44  C48  H27  H28
CONECT      O58    1 C41
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C15
CONECT      H6     1 N16
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C46
CONECT      H24    1 C46
CONECT      H25    1 C48
CONECT      H26    1 C48
CONECT      H27    1 C49
CONECT      H28    1 C49
END   
HET    07S             60
HETNAM     07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz
HETNAM   2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
FORMUL      07S    C23 H27 N7 O2 S1

RESIDUE   07T     41
CONECT      OAD    1 CAR
CONECT      CAR    3 OAD  CAV  NAX
CONECT      CAV    3 CAR  NAW  CAS
CONECT      NAW    3 CAV  CAA  CAT
CONECT      CAA    4 NAW  H1   H2   H3
CONECT      CAT    3 NAW  CAK  CAU
CONECT      CAK    3 CAT  CAQ  H4
CONECT      CAQ    3 CAK  SAY  SAN
CONECT      SAY    3 CAQ  CAB  OAE
CONECT      CAB    4 SAY  H5   H6   H7
CONECT      OAE    1 SAY
CONECT      SAN    2 CAQ  CAU
CONECT      CAU    3 CAT  SAN  CAS
CONECT      CAS    3 CAV  CAU  CAJ
CONECT      CAJ    3 CAS  NAM  H9
CONECT      NAM    2 CAJ  NAX
CONECT      NAX    3 CAR  NAM  CAL
CONECT      CAL    4 NAX  CAP  H10  H11
CONECT      CAP    3 CAL  CAI  CAH
CONECT      CAI    3 CAP  CAO  H12
CONECT      CAH    3 CAP  CAF  H13
CONECT      CAF    3 CAH  CAG  H14
CONECT      CAG    3 CAF  CAO  H15
CONECT      CAO    3 CAI  CAG  NAC
CONECT      NAC    3 CAO  H16  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAG
CONECT      H16    1 NAC
CONECT      H17    1 NAC
END   
HET    07T             41
HETNAM     07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro
HETNAM   2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
FORMUL      07T    C17 H16 N4 O2 S2

RESIDUE   07U     41
CONECT      N1     3 C3   C18  H1
CONECT      C6     4 C10  C3   N7   C14
CONECT      C10    4 C6   H2   H3   H4
CONECT      C20    3 C21  N19  C32
CONECT      C21    3 C20  C23  H5
CONECT      C24    3 C23  N26  H6
CONECT      C3     4 N1   C6   H7   H8
CONECT      N7     3 C6   H9   H10
CONECT      C14    4 C6   H12  H13  H14
CONECT      C18    3 N1   N19  C31
CONECT      N19    2 C20  C18
CONECT      C23    3 C21  C24  C31
CONECT      N26    2 C24  C27
CONECT      C27    3 N26  C29  H15
CONECT      C29    3 C27  C31  H16
CONECT      C31    3 C18  C23  C29
CONECT      C32    3 C20  C33  C40
CONECT      C33    3 C32  C35  H17
CONECT      C35    3 C33  N37  H18
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C40  H19
CONECT      C40    3 C32  C38  H20
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C21
CONECT      H6     1 C24
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N7
CONECT      H10    1 N7
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C40
END   
HET    07U             41
HETNAM     07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p
HETNAM   2 07U ropane-1,2-diamine
FORMUL      07U    C17 H19 N5

RESIDUE   07V     25
CONECT      CAG    4 CAJ  CAK  H1   H2
CONECT      CAJ    3 CAG  OAD  CAI
CONECT      OAD    1 CAJ
CONECT      CAI    3 CAJ  CAC  CAE
CONECT      CAC    4 CAI  H3   H4   H5
CONECT      CAE    3 CAI  CAF  H6
CONECT      CAF    4 CAE  CAK  H7   H8
CONECT      CAK    4 CAG  CAF  CAH  H9
CONECT      CAH    3 CAK  CAB  CAA
CONECT      CAB    4 CAH  H10  H11  H12
CONECT      CAA    3 CAH  H13  H14
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAK
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAA
CONECT      H14    1 CAA
END   
HET    07V             25
HETSYN     07V R-carvone
HETNAM     07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
FORMUL      07V    C10 H14 O1

RESIDUE   07Z     36
CONECT      C1     3 N2   C17  C21
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   S7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   S7   C9
CONECT      S7     2 C3   C6
CONECT      N8     3 C5   HN8 HN8A
CONECT      C9     3 C6   C10  O16
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H15
CONECT      O16    1 C9
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      HN2    1 N2
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO24    1 O24
END   
HET    07Z             36
HETNAM     07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a
HETNAM   2 07Z mino}benzoic acid
FORMUL      07Z    C16 H12 N4 O3 S1

RESIDUE   082     56
CONECT      C11    3 C10  C12  H1
CONECT      C10    3 C11  C13  H2
CONECT      C21    3 C20  C22  H3
CONECT      C2     3 C3   C1   H4
CONECT      C20    3 C21  C19  H5
CONECT      C22    3 C21  C17  H6
CONECT      C12    3 C11  C8   H7
CONECT      C13    3 C10  C7   H8
CONECT      C3     3 C2   C4   H9
CONECT      C18    3 C19  C17  H10
CONECT      C5     3 C6   C4   H11
CONECT      C1     3 C2   C6   C14
CONECT      C19    3 C20  C18  C23
CONECT      C17    3 C22  C18  C16
CONECT      C8     3 C12  C7   N1
CONECT      C7     3 C13  C8   N2
CONECT      C6     3 C5   C1   O2
CONECT      C4     3 C3   C5   O3
CONECT      C14    3 C1   N3   N1
CONECT      C24    3 C23  N4   O6
CONECT      C25    3 N4   O5   O4
CONECT      C9     3 N1   N2   O1
CONECT      C23    4 C19  C24  C26  O4
CONECT      C26    4 C23  H12  H13  H14
CONECT      C15    4 O3   H15  H16  H17
CONECT      C16    4 C17  N2   H18  H19
CONECT      N3     2 C14  O2
CONECT      N4     3 C24  C25  H20
CONECT      N1     3 C8   C14  C9
CONECT      N2     3 C7   C9   C16
CONECT      O6     1 C24
CONECT      O5     1 C25
CONECT      O1     1 C9
CONECT      O2     2 C6   N3
CONECT      O4     2 C25  C23
CONECT      O3     2 C4   C15
CONECT      H1     1 C11
CONECT      H2     1 C10
CONECT      H3     1 C21
CONECT      H4     1 C2
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C18
CONECT      H11    1 C5
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 N4
END   
HET    082             56
HETNAM     082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3
HETNAM   2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1
HETNAM   3 082 ,3-oxazolidine-2,4-dione
FORMUL      082    C26 H20 N4 O6

RESIDUE   083     45
CONECT      N2     3 C7  H21N H22N
CONECT      C7     3 N2   C6   N3
CONECT      C6     3 C7   N1   N6
CONECT      N1     2 C6   C4
CONECT      C4     3 N1   C5   C3
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C3     3 C4   C2   H3
CONECT      N6     2 C6   C2
CONECT      C2     3 C3   N6   C1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C21  N4
CONECT      C21    3 C8   C20  C16
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C9   H15
CONECT      C9     3 C15  N4   C10
CONECT      N4     2 C8   C9
CONECT      C10    3 C9   N5   C11
CONECT      N5     2 C10  C14
CONECT      C14    3 N5   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    083             45
HETNAM     083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid
HETNAM   2 083 ine-2-carboximidamide
FORMUL      083    C21 H18 N6

RESIDUE   084     66
CONECT      C50    4 C49 H501 H502 H503
CONECT      C49    4 C50  N48  C54  H49
CONECT      N48    3 C49  C40  H48
CONECT      C40    3 N48  N39  N41
CONECT      N39    2 C40  C38
CONECT      C38    3 N39  C37  H38
CONECT      C37    3 C38  C12  H37
CONECT      C12    3 C37  N41  C1
CONECT      N41    2 C40  C12
CONECT      C1     3 C12  C5   N2
CONECT      C5     3 C1   N4   C11
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C10  N2
CONECT      C10    4 C3   C13  C17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   H61  H62  H63
CONECT      C11    3 C5   C28  C32
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C28  C30  C44
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C11  C31  H32
CONECT      C44    4 C29  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      C54    3 C49  C60  C56
CONECT      C60    3 C54  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C58  C56  H57
CONECT      C56    3 C54  C57  H56
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H49    1 C49
CONECT      H48    1 N48
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H57    1 C57
CONECT      H56    1 C56
END   
HET    084             66
HETNAM     084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-
HETNAM   2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN
HETNAM   3 084 E
FORMUL      084    C28 H29 F3 N6

RESIDUE   085     45
CONECT      CAM    3 CAZ  CAW  H1
CONECT      CAZ    3 CAM  OAS  CAY
CONECT      OAS    2 CAZ  CAN
CONECT      CAN    4 OAS  OAR  H2   H17
CONECT      OAR    2 CAN  CAY
CONECT      CAY    3 CAZ  OAR  CAL
CONECT      CAL    3 CAY  CAK  H3
CONECT      CAK    3 CAL  CAW  H4
CONECT      CAW    3 CAM  CAK  CBB
CONECT      CBB    3 CAW  NAP  CBC
CONECT      NAP    3 CBB  CBA  H5
CONECT      CBA    3 NAP  CAV  NAQ
CONECT      CAV    3 CBA  CAJ  CAI
CONECT      CAJ    3 CAV  CAH  H6
CONECT      CAH    3 CAJ  CAU  H7
CONECT      CAI    3 CAV  CAG  H8
CONECT      CAG    3 CAI  CAU  H9
CONECT      CAU    3 CAH  CAG  CAT
CONECT      CAT    3 CAU  OAB  NAA
CONECT      OAB    1 CAT
CONECT      NAA    3 CAT  H10  H11
CONECT      NAQ    2 CBA  CBC
CONECT      CBC    3 CBB  NAQ  CAX
CONECT      CAX    3 CBC  CAF  NAO
CONECT      CAF    3 CAX  CAD  H13
CONECT      CAD    3 CAF  CAC  H14
CONECT      CAC    3 CAD  CAE  H15
CONECT      CAE    3 CAC  NAO  H16
CONECT      NAO    2 CAX  CAE
CONECT      H1     1 CAM
CONECT      H2     1 CAN
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 NAP
CONECT      H6     1 CAJ
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 NAA
CONECT      H11    1 NAA
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 CAE
CONECT      H17    1 CAN
END   
HET    085             45
HETSYN     085 SB431542
HETNAM     085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo
HETNAM   2 085 l-2-yl]benzamide
FORMUL      085    C22 H16 N4 O3

RESIDUE   087     45
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C21
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C4
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 CL2  C3   C5
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C17    3 N14  C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 CL1  C20  N22
CONECT      N22    2 C17  C21
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 HN26 HN2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      HN6    1 N6
END   
HET    087             45
HETNAM     087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c
HETNAM   2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
FORMUL      087    C17 H18 Cl3 N5 O2

RESIDUE   088     61
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      C7     3 N6   C8   C30
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C28
CONECT      N15    3 C14  C16  C26
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C21  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C14  C27  C29
CONECT      C29    3 C11  C28  H29
CONECT      C30    3 C7   C31  C36
CONECT      C31    3 C30 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C30  C35 CL37
CONECT     CL37    1 C36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     HO24    1 O24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    088             61
HETNAM     088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo
HETNAM   2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
FORMUL      088    C29 H24 Cl2 N2 O4

RESIDUE   08B     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   BR
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   H5
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H6
CONECT      C11    4 N10  C12  C16  H7
CONECT      C12    4 C11  C13  H8   H9
CONECT      C13    4 C12  N14  H10  H11
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H12  H13
CONECT      C16    4 C11  C15  H14  H15
CONECT      C17    3 N14  C18  N22
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C17  C21
CONECT      N23    3 C18  O24  O25
CONECT      O24    1 N23
CONECT      O25    1 N23
CONECT      BR     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 N6
CONECT      H6     1 N10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
END   
HET    08B             43
HETNAM     08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-
HETNAM   2 08B yl]-1H-pyrrole-2-carboxamide
FORMUL      08B    C16 H18 Br1 N5 O3

RESIDUE   08C     31
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C      3 C5   O    C1
CONECT      O      2 C    CAA
CONECT      C1     3 C    C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      CAA    4 O   HAA1 HAA2 HAA3
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    08C             31
HETNAM     08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
FORMUL      08C    C15 H12 N2 O2

RESIDUE   08D     28
CONECT      O12    1 S10
CONECT      S10    4 O12  O11  C4   N13
CONECT      O11    1 S10
CONECT      C4     3 S10  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C2   C6   N7
CONECT      N7     3 C1   H5   H6
CONECT      N13    3 S10  C15  H7
CONECT      C15    3 N13  N19  C16
CONECT      N19    2 C15  O18
CONECT      O18    2 N19  C17
CONECT      C17    3 O18  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C20    4 C17  H9   H10  H11
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 N7
CONECT      H7     1 N13
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C20
END   
HET    08D             28
HETSYN     08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide,
HETSYN   2 08D  SMX, SMZ
HETNAM     08D Sulfamethoxazole
FORMUL      08D    C10 H11 N3 O3 S1

RESIDUE   08E     43
CONECT      C10    3 C9   C5   H1
CONECT      C9     3 C10  C3   H2
CONECT      C21    3 C22  C20  H3
CONECT      C2     3 C4   C3   H4
CONECT      C25    3 C20  C24  H5
CONECT      C22    3 C21  N23  H6
CONECT      C4     3 C2   C8   C5
CONECT      C8     3 C4   C7   C1
CONECT      C20    3 C21  C25  C12
CONECT      C5     3 C10  C4   N6
CONECT      C3     3 C9   C2   CL2
CONECT      C7     3 C8   C11  N6
CONECT      C24    3 C25  N23  N27
CONECT      C18    3 C17  C19  H7
CONECT      C17    3 C18  C1   H8
CONECT      C19    3 C18  N16  H9
CONECT      C1     3 C8   C17  C15
CONECT      C15    3 C1   N16  O28
CONECT      C11    3 C7   O13  O14
CONECT      C12    4 C20  N6   H11  H12
CONECT      N23    2 C22  C24
CONECT      N6     3 C5   C7   C12
CONECT      N16    3 C19  C15  H10
CONECT      N27    3 C24  H13  H14
CONECT      O28    1 C15
CONECT      O13    1 C11
CONECT      O14    2 C11  H15
CONECT      CL2    1 C3
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C21
CONECT      H4     1 C2
CONECT      H5     1 C25
CONECT      H6     1 C22
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N27
CONECT      H14    1 N27
CONECT      H15    1 O14
CONECT      H10    1 N16
END   
HET    08E             43
HETNAM     08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d
HETNAM   2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid
FORMUL      08E    C20 H15 Cl1 N4 O3

RESIDUE   08F     65
CONECT      S1     4 O1   O2   N6   C27
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     4 O3   O4   N3   C16
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C1     3 C7   C12  C15
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C8   CL1
CONECT      C4     3 C2   C5   C7
CONECT      C5     3 C4   N1   C9
CONECT      N1     3 C5   C6   C11
CONECT      C6     3 N1   C7   C10
CONECT      C7     3 C1   C4   C6
CONECT      C8     3 C3   C9   H3
CONECT      C9     3 C5   C8   H4
CONECT      C10    3 C6   O5   N3
CONECT      C11    4 N1   C17  H5   H6
CONECT      O5     1 C10
CONECT      C12    3 C1   N2   O6
CONECT      N2     3 C12  C13  H1
CONECT      C13    3 N2   C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C1   C14  H9
CONECT      O6     1 C12
CONECT      N3     3 S2   C10  H10
CONECT      C16    3 S2   C22  C26
CONECT      C17    3 C11  C18  C21
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  N4   H12
CONECT      N4     2 C19  C20
CONECT      C20    3 N4   C21  N5
CONECT      C21    3 C17  C20  H13
CONECT      N5     3 C20  H14  H15
CONECT      CL1    1 C3
CONECT      C22    3 C16  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  N6
CONECT      C26    3 C16  C25  H19
CONECT      N6     3 S1   C25  H20
CONECT      C27    4 S1   H21  H22  H23
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N3
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 N5
CONECT      H15    1 N5
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C26
CONECT      H20    1 N6
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H1     1 N2
END   
HET    08F             65
HETNAM     08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl
HETNAM   2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr
HETNAM   3 08F idin-3-yl)-1H-indole-2-carboxamide
FORMUL      08F    C27 H23 Cl1 N6 O6 S2

RESIDUE   08H     35
CONECT      CAS    3 CAJ  CAU  CAO
CONECT      CAJ    3 CAS  CAP  H1
CONECT      CAP    3 CAJ CLAB  CAH
CONECT     CLAB    1 CAP
CONECT      CAH    3 CAP  CAI  H2
CONECT      CAI    3 CAH  CAU  H3
CONECT      CAU    3 CAS  CAI  NAV
CONECT      NAV    3 CAU  CAR  CAT
CONECT      CAR    3 NAV  CAA  NAM
CONECT      CAA    4 CAR  H4   H5   H6
CONECT      NAM    2 CAR  NAN
CONECT      NAN    2 NAM  CAT
CONECT      CAT    3 NAV  NAN  CAK
CONECT      CAK    4 CAT  NAL  H7   H8
CONECT      NAL    2 CAK  CAO
CONECT      CAO    3 CAS  NAL  CAQ
CONECT      CAQ    3 CAO  CAF  CAG
CONECT      CAF    3 CAQ  CAD  H12
CONECT      CAD    3 CAF  CAC  H13
CONECT      CAC    3 CAD  CAE  H14
CONECT      CAE    3 CAC  CAG  H15
CONECT      CAG    3 CAQ  CAE  H16
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H12    1 CAF
CONECT      H13    1 CAD
CONECT      H14    1 CAC
CONECT      H15    1 CAE
CONECT      H16    1 CAG
END   
HET    08H             35
HETSYN     08H ALPRAZOLAM
HETNAM     08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,
HETNAM   2 08H 4]benzodiazepine
FORMUL      08H    C17 H13 Cl1 N4

RESIDUE   08J     36
CONECT      CAU    3 CAK  CAV  CAO
CONECT      CAK    3 CAU  CAP  H1
CONECT      CAP    3 CAK CLAC  CAH
CONECT     CLAC    1 CAP
CONECT      CAH    3 CAP  CAI  H2
CONECT      CAI    3 CAH  CAV  H3
CONECT      CAV    3 CAU  CAI  NAW
CONECT      NAW    3 CAV  CAR  CAS
CONECT      CAR    3 NAW  CAA  NAN
CONECT      CAA    4 CAR  H4   H5   H6
CONECT      NAN    2 CAR  CAJ
CONECT      CAJ    3 NAN  CAS  H7
CONECT      CAS    3 NAW  CAJ  CAL
CONECT      CAL    4 CAS  NAM  H8   H9
CONECT      NAM    2 CAL  CAO
CONECT      CAO    3 CAU  NAM  CAT
CONECT      CAT    3 CAO  CAG  CAQ
CONECT      CAG    3 CAT  CAE  H10
CONECT      CAE    3 CAG  CAD  H11
CONECT      CAD    3 CAE  CAF  H12
CONECT      CAF    3 CAD  CAQ  H13
CONECT      CAQ    3 CAT  CAF  FAB
CONECT      FAB    1 CAQ
CONECT      H1     1 CAK
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAG
CONECT      H11    1 CAE
CONECT      H12    1 CAD
CONECT      H13    1 CAF
END   
HET    08J             36
HETSYN     08J Midazolam
HETNAM     08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][
HETNAM   2 08J 1,4]benzodiazepine
FORMUL      08J    C18 H13 Cl1 F1 N3

RESIDUE   08K     37
CONECT      CLA    1 CAP
CONECT      CAP    3 CLA  CAJ  CAH
CONECT      CAJ    3 CAP  CAS  H1
CONECT      CAS    3 CAJ  CAO  CAU
CONECT      CAO    3 CAS  CAQ  NAL
CONECT      CAQ    3 CAO  CAG  CAF
CONECT      CAG    3 CAQ  CAE  H2
CONECT      CAE    3 CAG  CAC  H3
CONECT      CAC    3 CAE  CAD  H4
CONECT      CAD    3 CAC  CAF  H5
CONECT      CAF    3 CAQ  CAD  H6
CONECT      NAL    2 CAO  NAK
CONECT      NAK    3 NAL  C23  CAT
CONECT      C23    4 NAK  H7   H8   H9
CONECT      CAT    3 NAK  NAV  NAN
CONECT      NAV    3 CAT  CAR  CAU
CONECT      CAR    3 NAV  CAA  NAM
CONECT      CAA    4 CAR  H10  H11  H12
CONECT      NAM    2 CAR  NAN
CONECT      NAN    2 CAT  NAM
CONECT      CAU    3 CAS  NAV  CAI
CONECT      CAI    3 CAU  CAH  H13
CONECT      CAH    3 CAP  CAI  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAI
CONECT      H14    1 CAH
END   
HET    08K             37
HETNAM     08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a
HETNAM   2 08K ][1,3,4]benzotriazepine
FORMUL      08K    C17 H14 Cl1 N5

RESIDUE   08L     98
CONECT      C6     3 O7   C8   N5
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   H4
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H8
CONECT      C13    4 N12  C14  C16  H9
CONECT      C14    3 C13  O15  N28
CONECT      O15    1 C14
CONECT      C16    4 C13  C17  H10  H11
CONECT      C17    4 C16  C52  C48  H12
CONECT      C52    4 C17  C51  H47  H48
CONECT      C51    4 C52  C50  H45  H46
CONECT      C50    4 C51  C49  H43  H44
CONECT      C49    4 C50  C48  H41  H42
CONECT      C48    4 C17  C49  H39  H40
CONECT      N28    3 C14  C27  H21
CONECT      C27    4 N28  C25  C29  H20
CONECT      C25    3 C27  O26  N24
CONECT      O26    1 C25
CONECT      C29    4 C27  C30  H22  H23
CONECT      C30    3 C29  C47  C43
CONECT      C47    3 C30  C46  H38
CONECT      C43    3 C30  C44  H34
CONECT      C46    3 C47  C45  H37
CONECT      C44    3 C43  C45  H35
CONECT      C45    3 C46  C44  H36
CONECT      C21    3 O22  C23  N20
CONECT      O22    1 C21
CONECT      C23    4 C21  N24  C31  H18
CONECT      N24    3 C25  C23  H19
CONECT      C31    4 C23  C32  H24  H25
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  N34  H28  H29
CONECT      N34    3 C33  C35  H30
CONECT      C35    3 N34  O36  C37
CONECT      O36    1 C35
CONECT      C37    3 C35  N38  C42
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H31
CONECT      C40    3 C39  N41  H32
CONECT      N41    2 C40  C42
CONECT      C42    3 C37  N41  H33
CONECT      N5     3 C6   C3   H3
CONECT      C3     4 N5   C2   C18  H2
CONECT      C2     3 C3   O4   O1
CONECT      O4     1 C2
CONECT      C18    4 C3   C19  H13  H14
CONECT      C19    4 C18  N20  H15  H16
CONECT      N20    3 C21  C19  H17
CONECT      O1     2 C2   H1
CONECT      H8     1 N12
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H47    1 C52
CONECT      H48    1 C52
CONECT      H45    1 C51
CONECT      H46    1 C51
CONECT      H43    1 C50
CONECT      H44    1 C50
CONECT      H41    1 C49
CONECT      H42    1 C49
CONECT      H39    1 C48
CONECT      H40    1 C48
CONECT      H21    1 N28
CONECT      H20    1 C27
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H38    1 C47
CONECT      H34    1 C43
CONECT      H37    1 C46
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 N34
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C42
CONECT      H3     1 N5
CONECT      H2     1 C3
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 N20
CONECT      H1     1 O1
CONECT      H4     1 C8
CONECT      H6     1 C9
END   
HET    08L             98
HETNAM     08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,
HETNAM   2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl
HETNAM   3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic
HETNAM   4 08L  acid
FORMUL      08L    C36 H46 N8 O8

RESIDUE   08M     31
CONECT      C21    3 O22  C23  OXT
CONECT      O22    1 C21
CONECT      C23    4 C21  N24  C31  H18
CONECT      N24    3 C23  H19  H2
CONECT      C31    4 C23  C32  H24  H25
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  N34  H28  H29
CONECT      N34    3 C33  C35  H30
CONECT      C35    3 N34  O36  C37
CONECT      O36    1 C35
CONECT      C37    3 C35  N38  C42
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H31
CONECT      C40    3 C39  N41  H32
CONECT      N41    2 C40  C42
CONECT      C42    3 C37  N41  H33
CONECT      H18    1 C23
CONECT      H19    1 N24
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 N34
CONECT      H31    1 C39
CONECT      H32    1 C40
CONECT      H33    1 C42
CONECT      H2     1 N24
CONECT      OXT    2 C21  HXT
CONECT      HXT    1 OXT
END   
HET    08M             31
HETNAM     08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
FORMUL      08M    C10 H14 N4 O3

RESIDUE   08P     19
CONECT      OAY    2 CAS  H1
CONECT      CAS    3 OAY  OAX  CAR
CONECT      OAX    1 CAS
CONECT      CAR    3 CAS  OAW  N
CONECT      OAW    1 CAR
CONECT      N      3 CAR  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H2
CONECT      CB     4 CA   S    HB2  HB3
CONECT      S      2 CB   H3
CONECT      H1     1 OAY
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H2     1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3     1 S
END   
HET    08P             19
HETSYN     08P N-oxalyl-D-cysteine
HETNAM     08P N-(carboxycarbonyl)-D-cysteine
FORMUL      08P    C5 H7 N1 O5 S1

RESIDUE   08Q     44
CONECT      P      4 OP1  O5'  N4   OP3
CONECT      OP1    1 P
CONECT      C8'    4 C7'  S    H1   H2
CONECT      C7'    4 C8'  N4   H3   H4
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      C1'    4 O4'  C2'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C4     3 N3   O4   C5
CONECT      N4     3 P    C7'  H14
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H15  H16  H17
CONECT      C6     3 N1   C5   H18
CONECT      S      2 C8'  H19
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C8'
CONECT      H2     1 C8'
CONECT      H3     1 C7'
CONECT      H4     1 C7'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 N4
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 S
xxCONECT     HOP3    1 OP3
END   
HET    08Q             44
HETNAM     08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy
HETNAM   2 08Q midine
FORMUL      08Q    C12 H20 N3 O7 P1 S1

RESIDUE   08R     57
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H4   H5   H6
CONECT      C05    3 C04  C06  H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C3'  H8   H9
CONECT      C3'    4 C08  C2'  C4'  H10
CONECT      C2'    4 C3'  N1'  H11  H12
CONECT      N1'    3 C2'  C5'  H13
CONECT      C5'    4 N1'  C4'  H15  H16
CONECT      C4'    4 C3'  C5'  O09  H17
CONECT      O09    2 C4'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  N12  H20  H21
CONECT      N12    3 C11  C13  H22
CONECT      C13    4 N12  C21  H24  H25
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C27
CONECT      C27    4 O22  H26  H27  H28
CONECT      C26    3 C21  C25  H29
CONECT      C25    3 C26  C24  H30
CONECT      C24    3 C25  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 N1'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 N12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C26
CONECT      H30    1 C25
CONECT      H31    1 C24
CONECT      H32    1 C23
END   
HET    08R             57
HETNAM     08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli
HETNAM   2 08R din-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      08R    C21 H30 N4 O2

RESIDUE   08S     54
CONECT      C1     4 C21 H11C H12C H13C
CONECT      C2     4 C21 H21C H22C H23C
CONECT      C3     3 C5   C12  H3
CONECT      C4     3 C6   C12  H4
CONECT      C5     3 C3   C13  H5
CONECT      C6     3 C4   C13  H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 C14  C16  H9
CONECT      C10    4 C11  C12 H101 H102
CONECT      C11    4 C10  N25 H111 H112
CONECT      C12    3 C3   C4   C10
CONECT      C13    3 C5   C6   S33
CONECT      C14    3 C7   C9   F30
CONECT      C15    3 C8   C16  C17
CONECT      C16    3 C9   C15  S31
CONECT      C17    3 C15  C18  CL
CONECT      C18    3 C17  C22  S31
CONECT      C19    3 C21  N23  S32
CONECT      C20    3 N24  N26  S32
CONECT      C21    4 C1   C2   C19  H21
CONECT      C22    3 C18  N25  O27
CONECT      N23    2 C19  N24
CONECT      N24    2 C20  N23
CONECT      N25    3 C11  C22  H25
CONECT      N26    3 C20  S33  H26
CONECT      O27    1 C22
CONECT      O28    1 S33
CONECT      O29    1 S33
CONECT      F30    1 C14
CONECT      S31    2 C16  C18
CONECT      S32    2 C19  C20
CONECT      S33    4 C13  N26  O28  O29
CONECT      CL     1 C17
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H21    1 C21
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H25    1 N25
CONECT      H26    1 N26
END   
HET    08S             54
HETNAM     08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA
HETNAM   2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR
HETNAM   3 08S BOXAMIDE
FORMUL      08S    C22 H20 Cl1 F1 N4 O3 S3

RESIDUE   08T     45
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      BE     4 F1   F2   O3B  F3
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N1     2 C2   C6
CONECT      O1A    2 PA   H9
CONECT      O1B    1 PB
CONECT      F1     1 BE
CONECT      C2     3 N1   N3   H10
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H11
CONECT      F2     1 BE
CONECT      N3     2 C2   C4
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   BE
CONECT      F3     1 BE
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H12  H13
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H14
CONECT      N9     3 C1'  C4   C8
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 O1A
CONECT      H10    1 C2
xxCONECT      H11    1 O2B
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C8
END   
HET    08T             45
HETNAM     08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl
HETNAM   2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p
HETNAM   3 08T hosphoryl]oxy-tris(fluoranyl)beryllium 
FORMUL      08T    C10 H14 Be1 F3 N5 O10 P2

RESIDUE   08W     43
CONECT      O37    1 C36
CONECT      C36    3 O37  N38  C33
CONECT      N38    3 C36  C40  H1
CONECT      C40    4 N38  H2   H3   H4
CONECT      C33    3 C36  N32  C34
CONECT      N32    2 C33  C30
CONECT      C30    3 N32  N29  H5
CONECT      C34    3 C33  N29  H6
CONECT      N29    3 C30  C34  C6
CONECT      C6     3 N29  C7   C5
CONECT      C7     3 C6   C9   H7
CONECT      C9     3 C7   C17  C10
CONECT      C17    3 C9   O18  N16
CONECT      O18    1 C17
CONECT      N16    3 C17  N19  C15
CONECT      N19    3 N16  S21  H8
CONECT      S21    4 N19  O23  C24  O22
CONECT      O23    1 S21
CONECT      C24    4 S21  H9   H10  H11
CONECT      O22    1 S21
CONECT      C15    3 N16  O28  N13
CONECT      O28    1 C15
CONECT      N13    3 C15  C10  H12
CONECT      C10    3 C9   N13  C11
CONECT      C11    3 C10  C5   H13
CONECT      C5     3 C6   C11  C2
CONECT      C2     4 C5   F1   F3   F4
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      H1     1 N38
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C40
CONECT      H5     1 C30
CONECT      H6     1 C34
CONECT      H7     1 C7
CONECT      H8     1 N19
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 N13
CONECT      H13    1 C11
END   
HET    08W             43
HETNAM     08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif
HETNAM   2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid
HETNAM   3 08W azole-4-carboxamide
FORMUL      08W    C15 H13 F3 N6 O5 S1

RESIDUE   08X    103
CONECT      C26    3 O27  C28  N25
CONECT      O27    1 C26
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  N32
CONECT      O31    1 C30
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C04  C08 H107
CONECT      C08    3 C07  C09 H108
CONECT      C09    4 C08  C10 H109 H209
CONECT      C10    4 C09  C11  N32  H10
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N32    3 C30  C10 HN32
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C48  H14
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      C48    4 C14  C49 H148 H248
CONECT      C49    4 C48  C50  C54  H49
CONECT      C50    4 C49  C51 H150 H250
CONECT      C51    4 C50  C52 H151 H251
CONECT      C52    4 C51  C53 H152 H252
CONECT      C53    4 C52  C54 H153 H253
CONECT      C54    4 C49  C53 H154 H254
CONECT      C19    3 O20  C18  N21
CONECT      O20    1 C19
CONECT      C18    4 C19  N17  C36  H18
CONECT      N17    3 C15  C18 HN17
CONECT      C36    4 C18  C37 H136 H236
CONECT      C37    4 C36  C38 H137 H237
CONECT      C38    4 C37  N39 H138 H238
CONECT      N39    3 C38  C40 HN39
CONECT      C40    3 N39  O41  C42
CONECT      O41    1 C40
CONECT      C42    3 C40  N47  C43
CONECT      N47    2 C42  C46
CONECT      C46    3 N47  C45  H46
CONECT      C45    3 C46  N44  H45
CONECT      N44    2 C45  C43
CONECT      C43    3 C42  N44  H43
CONECT      N25    3 C26  C24 HN25
CONECT      C24    4 N25  C33  C23  H24
CONECT      C33    3 C24  O34  N35
CONECT      O34    1 C33
CONECT      C23    4 C24  C22 H123 H223
CONECT      C22    4 C23  N21 H122 H222
CONECT      N21    3 C19  C22 HN21
CONECT      N35    3 C33 H135 H235
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H109    1 C09
CONECT     H209    1 C09
CONECT      H10    1 C10
CONECT     HN32    1 N32
CONECT     H107    1 C07
CONECT     H108    1 C08
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H148    1 C48
CONECT     H248    1 C48
CONECT      H49    1 C49
CONECT     H150    1 C50
CONECT     H250    1 C50
CONECT     H151    1 C51
CONECT     H251    1 C51
CONECT     H152    1 C52
CONECT     H252    1 C52
CONECT     H153    1 C53
CONECT     H253    1 C53
CONECT     H154    1 C54
CONECT     H254    1 C54
CONECT      H18    1 C18
CONECT     HN17    1 N17
CONECT     H136    1 C36
CONECT     H236    1 C36
CONECT     H137    1 C37
CONECT     H237    1 C37
CONECT     H138    1 C38
CONECT     H238    1 C38
CONECT     HN39    1 N39
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H43    1 C43
CONECT     HN25    1 N25
CONECT      H24    1 C24
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     HN21    1 N21
CONECT     H135    1 N35
CONECT     H235    1 N35
END   
HET    08X            103
HETNAM     08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen
HETNAM   2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar
HETNAM   3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16
HETNAM   4 08X -ene-13-carboxamide
FORMUL      08X    C38 H49 N9 O7

RESIDUE   08Y     83
CONECT      O5     1 C15
CONECT      C15    3 O5   C16  N3
CONECT      C16    4 C15  C18  C22  H1
CONECT      C18    4 C16  N4   H2   H3
CONECT      N4     3 C18  C27  C17
CONECT      C27    4 N4   H5   H6   H7
CONECT      C22    3 C16  C21  H8
CONECT      C21    3 C22  C24  C17
CONECT      C24    3 C21  C30  C26
CONECT      C30    3 C24  C32  H9
CONECT      C32    3 C30  C31  H10
CONECT      C31    3 C32  C28  H11
CONECT      C28    3 C31  C26  N5
CONECT      C26    3 C24  C28  C25
CONECT      C25    3 C26  C23  C29
CONECT      C23    4 C25  C17  H12  H13
CONECT      C17    4 N4   C21  C23  H14
CONECT      C29    3 C25  N5   BR
CONECT      N5     3 C28  C29  H15
CONECT      BR     1 C29
CONECT      N3     3 C15  C5   H16
CONECT      C5     4 N3   O1   C11  C8
CONECT      O1     2 C5   C2
CONECT      C11    4 C5   C14  C13  H17
CONECT      C14    4 C11  H18  H19  H20
CONECT      C13    4 C11  H21  H22  H23
CONECT      C8     3 C5   O3   N1
CONECT      O3     1 C8
CONECT      N1     3 C8   C3   C2
CONECT      C3     4 N1   C10  C9   H24
CONECT      C10    4 C3   C12  H25  H26
CONECT      C12    4 C10  C20  C19  H27
CONECT      C20    4 C12  H28  H29  H30
CONECT      C19    4 C12  H31  H32  H33
CONECT      C9     3 C3   O4   N2
CONECT      O4     1 C9
CONECT      N2     3 C9   C6   C1
CONECT      C6     4 N2   C7   H34  H35
CONECT      C7     4 C6   C4   H36  H37
CONECT      C4     4 C7   C1   H38  H39
CONECT      C1     4 N2   C4   C2   H40
CONECT      C2     4 O1   N1   C1   O2
CONECT      O2     2 C2   H41
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C22
CONECT      H9     1 C30
CONECT      H10    1 C32
CONECT      H11    1 C31
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C17
CONECT      H15    1 N5
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C3
CONECT      H25    1 C10
CONECT      H26    1 C10
CONECT      H27    1 C12
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H38    1 C4
CONECT      H39    1 C4
CONECT      H40    1 C1
CONECT      H41    1 O2
END   
HET    08Y             83
HETSYN     08Y bromocriptine
HETNAM     08Y bromoergocryptine
FORMUL      08Y    C32 H40 Br1 N5 O5

RESIDUE   08Z     37
CONECT      C1     3 N2   C17  C21
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   S7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   S7   C9
CONECT      S7     2 C3   C6
CONECT      N8     3 C5   HN8 HN8A
CONECT      C9     3 C6   C10  O16
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 C10  N14  H15
CONECT      O16    1 C9
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT      C22    3 C19  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22 HN24 HN2A
CONECT      HN2    1 N2
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    08Z             37
HETNAM     08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a
HETNAM   2 08Z mino}benzamide
FORMUL      08Z    C16 H13 N5 O2 S1

RESIDUE   090     42
CONECT      OAU    1 CAO
CONECT      CAO    3 OAU  CAP  NAN
CONECT      CAP    3 CAO  CAQ  CAV
CONECT      CAQ    3 CAP  NAR  HAQ
CONECT      NAR    2 CAQ  CAX
CONECT      CAX    3 NAR  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAP  CAW  HAV
CONECT      NAN    3 CAO  CAM  HAN
CONECT      CAM    3 NAN  NAL  NAG
CONECT      NAL    2 CAM  CAK
CONECT      CAK    3 NAL  CAJ  CAE
CONECT      CAJ    3 CAK  OAT  CAI
CONECT      OAT    2 CAJ  CAZ
CONECT      CAZ    4 OAT HAZ1 HAZ2 HAZ3
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  NAG  NAA
CONECT      NAG    3 CAM  CAF  CAH
CONECT      CAH    3 NAG  CAB  HAH
CONECT      CAB    3 CAH  NAA  HAB
CONECT      NAA    3 CAF  CAB  HAA
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAJ  CAC  OAS
CONECT      OAS    2 CAI  CAY
CONECT      CAY    4 OAS HAY1 HAY2 HAY3
CONECT      HAQ    1 CAQ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAH    1 CAH
CONECT      HAB    1 CAB
CONECT      HAA    1 NAA
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    090             42
HETSYN     090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-
HETSYN   2 090 YL)NICOTINAMIDE, PIK-90
HETNAM     090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5
HETNAM   2 090 -YL)NICOTINAMIDE
FORMUL      090    C18 H16 N5 O3 1+

RESIDUE   091     26
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     3 C1   N1   O1
CONECT      C4     4 C1   C8   H1   H2
CONECT      C5     4 C1   N2   H3   H4
CONECT      C6     3 C2   N1   C9
CONECT      C7     3 C2   C10  H5
CONECT      N1     3 C3   C6   H6
CONECT      O1     1 C3
CONECT      C8     4 C4   N2   H7   H8
CONECT      N2     3 C5   C8   H9
CONECT      C9     3 C6   C11  H11
CONECT      C10    3 C7   C11  H12
CONECT      C11    3 C9   C10  H13
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 N1
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 N2
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
END   
HET    091             26
HETNAM     091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
FORMUL      091    C11 H12 N2 O1

RESIDUE   092     32
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H5   H6
CONECT      C13    4 C2   N10  H7   H8
CONECT      C7     4 C9   C4   N10  H9
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 O11  H10  H11  H12
CONECT      N16    3 C17  C14  H13
CONECT      N10    3 C13  C7   H14
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C7
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 N16
CONECT      H14    1 N10
END   
HET    092             32
HETNAM     092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr
HETNAM   2 092 olidine]-5'-carboxylate
FORMUL      092    C13 H14 N2 O3

RESIDUE   093     40
CONECT      OAM    1 SAN
CONECT      SAN    4 OAM  OAO  NAU  CAF
CONECT      OAO    1 SAN
CONECT      NAU    3 SAN  CAV  HAU
CONECT      CAV    4 NAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  OAX HAW1 HAW2
CONECT      OAX    2 CAW  HAX
CONECT      CAF    3 SAN  CAB  CAG
CONECT      CAB    3 CAF  CL   CAC
CONECT      CL     1 CAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAD  CAG  CAI
CONECT      CAI    3 CAH  CAJ  SAP
CONECT      CAJ    3 CAI  CAE  NAK
CONECT      CAE    4 CAJ HAE1 HAE2 HAE3
CONECT      NAK    3 CAJ  CAQ  HAK
CONECT      SAP    2 CAI  CAQ
CONECT      CAQ    3 NAK  SAP  NAR
CONECT      NAR    2 CAQ  CAS
CONECT      CAS    3 NAR  OAL  CAT
CONECT      OAL    1 CAS
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      HAU    1 NAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAX    1 OAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAK    1 NAK
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
END   
HET    093             40
HETSYN     093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S
HETSYN   2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET
HETSYN   3 093 AMIDE
HETNAM     093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA
HETNAM   2 093 ZOLE-2-YL)-ACETAMIDE
FORMUL      093    C14 H16 Cl1 N3 O4 S2

RESIDUE   094     52
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C23
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C6   N3
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C11
CONECT      N1     3 C8   C9   C12
CONECT      C9     3 N1   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C8   C10  N3
CONECT      N3     2 C5   C11
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  CL1  C14
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  CL2
CONECT      CL2    1 C17
CONECT      C18    3 C6   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  N4  H201 H202
CONECT      N4     3 C20  C21  HN4
CONECT      C21    4 N4   C22 H211 H212
CONECT      C22    4 C18  C21 H221 H222
CONECT      C23    3 C4   F2   C24
CONECT      F2     1 C23
CONECT      C24    3 C1   C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN4    1 N4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
END   
HET    094             52
HETNAM     094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]
HETNAM   2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3
HETNAM   3 094 ,2-D]PYRIMIDIN-2(1H)-ONE
FORMUL      094    C24 H18 Cl2 F2 N4 O1 S1

RESIDUE   095     43
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C19    4 C20  C18  H5   H6
CONECT      C23    4 C22  C18  H7   H8
CONECT      C4     4 C7   C2   H9   H10
CONECT      C13    4 C2   N10  H11  H12
CONECT      C20    4 C19  O21  H13  H14
CONECT      C22    4 C23  O21  H15  H16
CONECT      C7     4 C9   C4   N10  H17
CONECT      C18    4 C19  C23  O11  H18
CONECT      C2     4 C1   C14  C4   C13
CONECT      N16    3 C17  C14  H19
CONECT      N10    3 C13  C7   H20
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O21    2 C20  C22
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C7
CONECT      H18    1 C18
CONECT      H19    1 N16
CONECT      H20    1 N10
END   
HET    095             43
HETNAM     095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir
HETNAM   2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      095    C17 H20 N2 O4

RESIDUE   096     61
CONECT      S      2 C5   C6
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C5   C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C23
CONECT      N2     2 C11  C12
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C16  C17  C21
CONECT      O3     2 C23  HO3
CONECT      C4     3 C3   C5   C13
CONECT      N4     3 C18  C19  C20
CONECT      C5     4 S    N1   C4   H5
CONECT      C6     4 S    C7   H6   H6A
CONECT      C7     3 N1   O2   C6
CONECT      C8     3 N1   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N2   C10  H11
CONECT      C12    3 N2   C8   H12
CONECT      C13    3 C4   C14  C22
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N3   C15  H16 H16A
CONECT      C17    4 N3   C18  H17 H17A
CONECT      C18    4 N4   C17  H18 H18A
CONECT      C19    4 N4   H19 H19A H19B
CONECT      C20    4 N4   C21  H20 H20A
CONECT      C21    4 N3   C20  H21 H21A
CONECT      C22    3 C13  C23  H22
CONECT      C23    3 C2   O3   C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
END   
HET    096             61
HETNAM     096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y
HETNAM   2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
FORMUL      096    C23 H30 N4 O3 S1

RESIDUE   097     52
CONECT      N1     3 C4   C5   HN1
CONECT      C2     4 C1   H21  H22  H23
CONECT      O2     1 C10
CONECT      C4     3 N1   C14  O1
CONECT      O3     2 N3   HO3
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   C8   C9   C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    3 O2   C5   N2
CONECT      C11    4 N2  H111 H112 H113
CONECT      N3     3 O3   C12  HN3
CONECT      C12    3 N3   O4   C13
CONECT      O4     1 C12
CONECT      C13    4 C12  O5   C14  H28
CONECT      O5     2 C13  HO5
CONECT      C14    4 C4   C13  C15  H29
CONECT      C15    4 C14  C1  H151 H152
CONECT      C1     4 C2   C15  C3   H1
CONECT      C3     4 C1   H31  H32  H33
CONECT      O1     1 C4
CONECT      C7     4 C6   H71  H72  H73
CONECT      N2     3 C10  C11  HN2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
CONECT      H28    1 C13
CONECT      H29    1 C14
END   
HET    097             52
HETSYN     097 MARIMASTAT
HETNAM     097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop
HETNAM   2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
FORMUL      097    C15 H29 N3 O5

RESIDUE   098     61
CONECT      C5     4 C3   N6   C11  H5
CONECT      C7     4 C8   N6   H7   H7A
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C13    3 C12  C14  C19
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  O18  C19
CONECT      C20    3 C11  O21  N22
CONECT      C24    4 C26  C23  O25  H24
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C28    3 C27  C29  H28
CONECT      O1     2 N2   HO1
CONECT      N2     3 O1   C3   HN2
CONECT      C3     3 C5   N2   O4
CONECT      O4     1 C3
CONECT      N6     3 C5   C7   HN6
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C5   C20  C12  H11
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      O18    2 C17 HO18
CONECT      C19    3 C13  C17  H19
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 C24  N22  C32  H23
CONECT      O25    2 C24 HO25
CONECT      C27    3 C26  C28  C32
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C23  C27  C31
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    098             61
HETNAM     098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy
HETNAM   2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-
HETNAM   3 098 yl]-L-aspartamide
FORMUL      098    C24 H29 N3 O5

RESIDUE   099     49
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C15  C2   H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C13  C3   H7
CONECT      C8     3 C13  C12  H8
CONECT      C10    4 C20  C12  H10 H10A
CONECT      C13    3 C7   C8   O23
CONECT      C15    3 C5   C14  C19
CONECT      C17    3 C20  N22  O27
CONECT      C20    4 C10  C17  C11  H20
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C6   C7   H3
CONECT      C9     4 C14  C18  H9   H9A
CONECT      C11    4 C20  C16  H11 H11A
CONECT      C12    3 C6   C8   C10
CONECT      C14    3 C4   C15  C9
CONECT      C16    3 C11  N21  O26
CONECT      C18    4 C9   C19  O24  H18
CONECT      C19    4 C15  C18  N22  H19
CONECT      N21    3 C16  O25 HN21
CONECT      N22    3 C17  C19 HN22
CONECT      O23    2 C13 HO23
CONECT      O24    2 C18 HO24
CONECT      O25    2 N21 HO25
CONECT      O26    1 C16
CONECT      O27    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN22    1 N22
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO25    1 O25
END   
HET    099             49
HETNAM     099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h
HETNAM   2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
FORMUL      099    C20 H22 N2 O5

RESIDUE   09A     42
CONECT      C22    3 C21  C23  H1
CONECT      C5     3 C8   C3   H2
CONECT      C21    3 C22  C20  H3
CONECT      C23    3 C22  C24  H4
CONECT      C8     3 C5   C6   H5
CONECT      C3     3 C5   C1   H6
CONECT      C20    3 C21  C19  H7
CONECT      C24    3 C23  C19  H8
CONECT      C6     3 C8   C17  H9
CONECT      C1     3 C3   C17  C2
CONECT      C19    3 C20  C24  C18
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H10  H11
CONECT      C13    4 C2   N10  H12  H13
CONECT      C7     4 C9   C4   N10  H14
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 C19  O11  H15  H16
CONECT      N16    3 C17  C14  H17
CONECT      N10    3 C13  C7   H18
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C22
CONECT      H2     1 C5
CONECT      H3     1 C21
CONECT      H4     1 C23
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C20
CONECT      H8     1 C24
CONECT      H9     1 C6
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C7
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 N16
CONECT      H18    1 N10
END   
HET    09A             42
HETNAM     09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr
HETNAM   2 09A olidine]-5'-carboxylate
FORMUL      09A    C19 H18 N2 O3

RESIDUE   09B     43
CONECT      C4     2 C1   N7
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  C15  H2
CONECT      C2     3 C5   C1   H3
CONECT      C3     3 C6   C1   H4
CONECT      C12    3 C13  C11  H5
CONECT      C5     3 C2   C8   H6
CONECT      C6     3 C3   C8   H7
CONECT      C15    3 C14  C10  H8
CONECT      C1     3 C4   C2   C3
CONECT      C11    3 C12  C10  C16
CONECT      C8     3 C5   C6   C9
CONECT      C10    3 C15  C11  N17
CONECT      C18    3 C16  N17  O23
CONECT      C24    3 C22  O25  O26
CONECT      C21    4 C22  C16  H9   H10
CONECT      C20    4 C16  N19  H11  H12
CONECT      C22    4 C24  C21  N19  H13
CONECT      C16    4 C11  C18  C21  C20
CONECT      C9     4 C8   O26  H14  H15
CONECT      N7     1 C4
CONECT      N17    3 C10  C18  H16
CONECT      N19    3 C20  C22  H17
CONECT      O23    1 C18
CONECT      O25    1 C24
CONECT      O26    2 C24  C9
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C12
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C15
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N17
CONECT      H17    1 N19
END   
HET    09B             43
HETNAM     09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,
HETNAM   2 09B 3'-pyrrolidine]-5'-carboxylate
FORMUL      09B    C20 H17 N3 O3

RESIDUE   09C     43
CONECT      C1     3 O1   C2   N2
CONECT      N1     3 C2   C12  H12
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C16  HA
CONECT      N2     3 C1   C11  H13
CONECT      N3     3 C7   C17  H14
CONECT      N4     3 C8   C18  H15
CONECT      BR1    1 C13
CONECT      BR2    1 C14
CONECT      C3     3 C5   C13  HAD
CONECT      C4     3 C6   C14  HAE
CONECT      C5     3 C3   C19  HAF
CONECT      C6     3 C4   C20  HAG
CONECT      C7     3 N3   C15  HAH
CONECT      C8     3 N4   C16  HAI
CONECT      C9     3 C13  C17  HAJ
CONECT      C10    3 C14  C18  HAK
CONECT      C11    4 N2   C12 H1AL H2AL
CONECT      C12    4 N1   C11  C15  H16
CONECT      C13    3 BR1  C3   C9
CONECT      C14    3 BR2  C4   C10
CONECT      C15    3 C7   C12  C19
CONECT      C16    3 C2   C8   C20
CONECT      C17    3 N3   C9   C19
CONECT      C18    3 N4   C10  C20
CONECT      C19    3 C5   C15  C17
CONECT      C20    3 C6   C16  C18
CONECT      HA     1 C2
CONECT      HAD    1 C3
CONECT      HAE    1 C4
CONECT      HAF    1 C5
CONECT      HAG    1 C6
CONECT      HAH    1 C7
CONECT      HAI    1 C8
CONECT      HAJ    1 C9
CONECT      HAK    1 C10
CONECT     H1AL    1 C11
CONECT     H2AL    1 C11
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 N3
CONECT      H15    1 N4
CONECT      H16    1 C12
END   
HET    09C             43
HETSYN     09C cis-3,4-dihydrohamacanthin B
HETNAM     09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
FORMUL      09C    C20 H16 Br2 N4 O1

RESIDUE   09D     47
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C12  H6
CONECT      C7     3 C9   C12  H7
CONECT      C8     3 C3   C10  C21
CONECT      C9     3 C7   C11  C19
CONECT      C10    3 C4   C8   N22
CONECT      C11    3 C5   C9   S27
CONECT      C12    3 C6   C7   BR2
CONECT      C13    3 C21  N22  O24
CONECT      C14    3 C20  O25  O26
CONECT      C15    4 C18  C19  H8   H9
CONECT      C16    4 C20  C21  H10  H11
CONECT      C17    4 C21  N23  H12  H13
CONECT      C18    4 C15  S27  H14  H15
CONECT      C19    4 C9   C15  O26  H16
CONECT      C20    4 C14  C16  N23  H17
CONECT      C21    4 C8   C13  C16  C17
CONECT      N22    3 C10  C13  H18
CONECT      N23    3 C17  C20  H19
CONECT      O24    1 C13
CONECT      O25    1 C14
CONECT      O26    2 C14  C19
CONECT      S27    2 C11  C18
CONECT      BR2    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H19    1 N23
CONECT      H7     1 C7
END   
HET    09D             47
HETNAM     09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2
HETNAM   2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo
HETNAM   3 09D xylate
FORMUL      09D    C21 H19 Br1 N2 O3 S1

RESIDUE   09E     49
CONECT      C1     3 C2   C3   C12
CONECT      C2     4 C1   C4   C10  C11
CONECT      C3     3 C1   C5   H1
CONECT      C4     4 C2   C7   H2   H3
CONECT      C5     3 C3   C8   H4
CONECT      C6     3 C8   C12  H5
CONECT      C7     4 C4   C9   N1   H6
CONECT      C8     3 C5   C6   H7
CONECT      C9     3 C7   O1   O3
CONECT      N1     3 C7   C10  H8
CONECT      O1     1 C9
CONECT      C10    4 C2   N1   H10  H11
CONECT      C11    3 C2   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C12  H12
CONECT      C12    3 C1   C6   N2
CONECT      C13    4 C14  O3   C17  H13
CONECT      C14    4 C13  C15  H14  H15
CONECT      O3     2 C9   C13
CONECT      C15    4 C14  S1   H16  H17
CONECT      S1     4 C15  C16  O4   O5
CONECT      C16    3 S1   C17  C21
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  BR1
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C16  C20  H20
CONECT      BR1    1 C19
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C21
END   
HET    09E             49
HETNAM     09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y
HETNAM   2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi
HETNAM   3 09E ne]-5'-carboxylate
FORMUL      09E    C21 H19 Br1 N2 O5 S1

RESIDUE   09F     46
CONECT      C24    2 C18  N25
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C8   C17  H4
CONECT      C1     3 C3   C17  C2
CONECT      C17    3 C6   C1   N16
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C21    4 C20  C22  H5   H6
CONECT      C20    4 C21  C19  H7   H8
CONECT      C22    4 C21  C23  H9   H10
CONECT      C19    4 C20  C18  H11  H12
CONECT      C23    4 C22  C18  H13  H14
CONECT      C4     4 C7   C2   H15  H16
CONECT      C13    4 C2   N10  H17  H18
CONECT      C7     4 C9   C4   N10  H19
CONECT      C18    4 C24  C19  C23  O11
CONECT      C2     4 C1   C14  C4   C13
CONECT      N25    1 C24
CONECT      N16    3 C17  C14  H20
CONECT      N10    3 C13  C7   H21
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C7
CONECT      H20    1 N16
CONECT      H21    1 N10
END   
HET    09F             46
HETNAM     09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol
HETNAM   2 09F e-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      09F    C19 H21 N3 O3

RESIDUE   09G     43
CONECT      C25    2 C22  N26
CONECT      C5     3 C8   C3   H1
CONECT      C8     3 C5   C6   H2
CONECT      C23    3 C24  C22  H3
CONECT      C3     3 C5   C1   H4
CONECT      C24    3 C23  C19  H5
CONECT      C6     3 C8   C17  H6
CONECT      C20    3 C19  C21  H7
CONECT      C22    3 C25  C23  C21
CONECT      C1     3 C3   C17  C2
CONECT      C19    3 C24  C20  C18
CONECT      C17    3 C6   C1   N16
CONECT      C21    3 C20  C22  BR2
CONECT      C14    3 C2   N16  O15
CONECT      C9     3 C7   O12  O11
CONECT      C4     4 C7   C2   H8   H9
CONECT      C13    4 C2   N10  H10  H11
CONECT      C7     4 C9   C4   N10  H12
CONECT      C2     4 C1   C14  C4   C13
CONECT      C18    4 C19  O11  H13  H14
CONECT      N26    1 C25
CONECT      N16    3 C17  C14  H15
CONECT      N10    3 C13  C7   H16
CONECT      O15    1 C14
CONECT      O12    1 C9
CONECT      O11    2 C9   C18
CONECT      BR2    1 C21
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C23
CONECT      H4     1 C3
CONECT      H5     1 C24
CONECT      H6     1 C6
CONECT      H7     1 C20
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C7
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 N16
CONECT      H16    1 N10
END   
HET    09G             43
HETNAM     09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i
HETNAM   2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate
FORMUL      09G    C20 H16 Br1 N3 O3

RESIDUE   09H     51
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H5   H6
CONECT      C09    4 C08  N10  H7   H8
CONECT      N10    3 C09  C11  H9
CONECT      C11    4 N10  C12  H11  H12
CONECT      C12    4 N07  C11  H13  H14
CONECT      N13    3 C04  C14  H15
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  C21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H16
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C21  C25  H19
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29  H20  H21
CONECT      C29    4 C25  C28  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 N10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N13
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    09H             51
HETNAM     09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)
HETNAM   2 09H phenyl]-1,3-thiazole-4-carboxamide
FORMUL      09H    C22 H22 N4 O2 S1

RESIDUE   09J     54
CONECT      C23    4 C24  C22  H1   H2
CONECT      C24    4 C23  C22  H3   H4
CONECT      C22    4 C23  C24  N5   H5
CONECT      N5     3 C22  C21  H6
CONECT      C21    3 N5   O2   C11
CONECT      O2     1 C21
CONECT      C11    3 C21  C10  C12
CONECT      C10    3 C11  C9   H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C20  C9
CONECT      C20    4 C14  H10  H11  H12
CONECT      C9     3 C10  C14  C4
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C1   H13
CONECT      C3     3 C4   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C7   N3
CONECT      C7     4 N4   C8   H14  H15
CONECT      C8     4 C7   H16  H17  H18
CONECT      N3     3 N4   C1   C2
CONECT      C1     3 C5   N3   N1
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 N3   N2   C6
CONECT      C6     3 C2   C15  C19
CONECT      C15    3 C6   CL1  C16
CONECT      CL1    1 C15
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C18  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C6   C18  F1
CONECT      F1     1 C19
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C22
CONECT      H6     1 N5
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
END   
HET    09J             54
HETNAM     09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr
HETNAM   2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-
HETNAM   3 09J methylbenzamide
FORMUL      09J    C24 H21 Cl1 F1 N5 O2

RESIDUE   09K     37
CONECT      C1     4 F1   O1   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C9   C10  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      F2     1 C1
CONECT      N2     3 N3   C10  HN2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C1
CONECT      N3     2 N2   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H8   H8A
CONECT      C9     3 N1   O2   C8
CONECT      C10    3 N1   N2   C12
CONECT      C11    3 N3   C12  C13
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C13  C14  H15 H15A
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN2    1 N2
END   
HET    09K             37
HETNAM     09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox
HETNAM   2 09K y)phenyl]acetamide
FORMUL      09K    C15 H14 F3 N3 O2

RESIDUE   09L     55
CONECT      CAJ    4 CAK  CAI  H1   H2
CONECT      CAK    4 CAJ  CAI  H3   H4
CONECT      CAI    4 CAJ  CAK  CAL  H5
CONECT      CAL    3 CAI  OAB  NAE
CONECT      OAB    1 CAL
CONECT      NAE    3 CAL  CAM  CAN
CONECT      CAM    4 NAE  CAO  H6   H7
CONECT      CAO    4 CAM  NAF  H8   H9
CONECT      CAN    4 NAE  CAP  H10  H11
CONECT      CAP    4 CAN  NAF  H12  H13
CONECT      NAF    3 CAO  CAP  CAQ
CONECT      CAQ    3 NAF  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAS  CAU
CONECT      CAS    3 CAR  CAT  H14
CONECT      CAU    3 CAR  FAA  CAX
CONECT      FAA    1 CAU
CONECT      CAX    3 CAU  CAW  H15
CONECT      CAW    3 CAX  CAT  H16
CONECT      CAT    3 CAS  CAW  CAV
CONECT      CAV    4 CAT  CAY  H17  H18
CONECT      CAY    3 CAV  CAZ  NAG
CONECT      CAZ    3 CAY  CBB  CBA
CONECT      CBB    3 CAZ  CBE  H19
CONECT      CBE    3 CBB  CBF  H20
CONECT      CBF    3 CBE  CBD  H21
CONECT      CBD    3 CBF  CBA  H22
CONECT      CBA    3 CAZ  CBD  CBC
CONECT      CBC    3 CBA  OAD  NAH
CONECT      OAD    1 CBC
CONECT      NAH    3 CBC  NAG  H23
CONECT      NAG    2 CAY  NAH
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAS
CONECT      H15    1 CAX
CONECT      H16    1 CAW
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 CBB
CONECT      H20    1 CBE
CONECT      H21    1 CBF
CONECT      H22    1 CBD
CONECT      H23    1 NAH
END   
HET    09L             55
HETSYN     09L Olaparib
HETNAM     09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-
HETNAM   2 09L 4-fluorobenzyl)phthalazin-1(2H)-one
FORMUL      09L    C24 H23 F1 N4 O3

RESIDUE   09M     46
CONECT      N3     3 C7   C10  O5
CONECT      C4     3 C2   C15  C5
CONECT      N2     3 C6   C5   H1
CONECT      C7     3 N3   C6   O4
CONECT      C6     3 N2   C7   C8
CONECT      C9     3 C8   C14  C10
CONECT      C13    3 C14  C12  H2
CONECT      C8     3 C6   C9   H3
CONECT      C16    3 N1   C17  C15
CONECT      O7     2 P    H4
CONECT      P      4 O7   O1   O2   O3
CONECT      O1     2 P    H5
CONECT      O2     1 P
CONECT      O3     2 P    C1
CONECT      C1     4 O3   C2   H6   H7
CONECT      C2     3 C4   C1   C3
CONECT      C3     3 C2   N1   H8
CONECT      N1     2 C16  C3
CONECT      C17    4 C16  H9   H10  H11
CONECT      C15    3 C4   C16  O6
CONECT      O6     2 C15  H12
CONECT      C5     4 C4   N2   H13  H14
CONECT      C14    3 C9   C13  H15
CONECT      C12    3 C13  C11  H16
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 N3   C9   C11
CONECT      O5     2 N3   H18
CONECT      O4     1 C7
CONECT      H1     1 N2
CONECT      H2     1 C13
CONECT      H3     1 C8
CONECT      H4     1 O7
CONECT      H5     1 O1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 O6
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O5
END   
HET    09M             46
HETNAM     09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y
HETNAM   2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen 
HETNAM   3 09M phosphate
FORMUL      09M    C17 H18 N3 O7 P1

RESIDUE   09N    137
CONECT      CAR    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAR  CAP  H4   H5
CONECT      CAP    4 CAQ  CAO  H6   H7
CONECT      CAO    4 CAP  CAN  H8   H9
CONECT      CAN    4 CAO  CAM  H10  H11
CONECT      CAM    4 CAN  CAL  H12  H13
CONECT      CAL    4 CAM  CAK  H14  H15
CONECT      CAK    4 CAL  CAJ  H16  H17
CONECT      CAJ    4 CAK  CAI  H18  H19
CONECT      CAI    4 CAJ  CAH  H20  H21
CONECT      CAH    4 CAI  CAG  H22  H23
CONECT      CAG    4 CAH  CAF  H24  H25
CONECT      CAF    4 CAG  CAE  H26  H27
CONECT      CAE    4 CAF  CAD  H28  H29
CONECT      CAD    4 CAE  OAX  CAC  H30
CONECT      OAX    2 CAD  H31
CONECT      CAC    4 CAD  OAV  CAB  H32
CONECT      OAV    2 CAC  H33
CONECT      CAB    4 CAC  CAA  NAS  H34
CONECT      CAA    4 CAB  O1   H35  H36
CONECT      O1     2 CAA  C1
CONECT      C1     4 O1   O5   C2   H37
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H38
CONECT      C6     4 C5   O6   H39  H40
CONECT      O6     2 C6   H41
CONECT      C4     4 C5   O4   C3   H42
CONECT      O4     2 C4   H43
CONECT      C3     4 C4   O3   C2   H44
CONECT      O3     2 C3   H45
CONECT      C2     4 C1   C3   O2   H46
CONECT      O2     2 C2   H47
CONECT      NAS    3 CAB  CAT  H48
CONECT      CAT    3 NAS  OAW  CAU
CONECT      OAW    1 CAT
CONECT      CAU    4 CAT  CAY  H49  H50
CONECT      CAY    4 CAU  CAZ  H51  H52
CONECT      CAZ    4 CAY  CBA  H53  H54
CONECT      CBA    4 CAZ  CBB  H55  H56
CONECT      CBB    4 CBA  CBC  H57  H58
CONECT      CBC    4 CBB  CBD  H59  H60
CONECT      CBD    4 CBC  CBE  H61  H62
CONECT      CBE    4 CBD  CBF  H63  H64
CONECT      CBF    4 CBE  CBG  H65  H66
CONECT      CBG    3 CBF  CBJ  H67
CONECT      CBJ    3 CBG  CBH  H68
CONECT      CBH    4 CBJ  CBI  H69  H70
CONECT      CBI    3 CBH  CBP  H71
CONECT      CBP    3 CBI  CBK  H72
CONECT      CBK    4 CBP  CBL  H73  H74
CONECT      CBL    4 CBK  CBM  H75  H76
CONECT      CBM    4 CBL  CBN  H77  H78
CONECT      CBN    4 CBM  CBO  H79  H80
CONECT      CBO    4 CBN  H81  H82  H83
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAI
CONECT      H21    1 CAI
CONECT      H22    1 CAH
CONECT      H23    1 CAH
CONECT      H24    1 CAG
CONECT      H25    1 CAG
CONECT      H26    1 CAF
CONECT      H27    1 CAF
CONECT      H28    1 CAE
CONECT      H29    1 CAE
CONECT      H30    1 CAD
CONECT      H31    1 OAX
CONECT      H32    1 CAC
CONECT      H33    1 OAV
CONECT      H34    1 CAB
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 C1
CONECT      H38    1 C5
CONECT      H39    1 C6
CONECT      H40    1 C6
CONECT      H41    1 O6
CONECT      H42    1 C4
CONECT      H43    1 O4
CONECT      H44    1 C3
CONECT      H45    1 O3
CONECT      H46    1 C2
CONECT      H47    1 O2
CONECT      H48    1 NAS
CONECT      H49    1 CAU
CONECT      H50    1 CAU
CONECT      H51    1 CAY
CONECT      H52    1 CAY
CONECT      H53    1 CAZ
CONECT      H54    1 CAZ
CONECT      H55    1 CBA
CONECT      H56    1 CBA
CONECT      H57    1 CBB
CONECT      H58    1 CBB
CONECT      H59    1 CBC
CONECT      H60    1 CBC
CONECT      H61    1 CBD
CONECT      H62    1 CBD
CONECT      H63    1 CBE
CONECT      H64    1 CBE
CONECT      H65    1 CBF
CONECT      H66    1 CBF
CONECT      H67    1 CBG
CONECT      H68    1 CBJ
CONECT      H69    1 CBH
CONECT      H70    1 CBH
CONECT      H71    1 CBI
CONECT      H72    1 CBP
CONECT      H73    1 CBK
CONECT      H74    1 CBK
CONECT      H75    1 CBL
CONECT      H76    1 CBL
CONECT      H77    1 CBM
CONECT      H78    1 CBM
CONECT      H79    1 CBN
CONECT      H80    1 CBN
CONECT      H81    1 CBO
CONECT      H82    1 CBO
CONECT      H83    1 CBO
END   
HET    09N            137
HETSYN     09N C20:2-alpha-galactosylceramide
HETNAM     09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)
HETNAM   2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      09N    C44 H83 N1 O9

RESIDUE   09O     28
CONECT      C1     4 C2   N2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   H5
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N2   H11  H12
CONECT      N2     3 C1   C5   C8
CONECT      C6     3 N3   C10  H13
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   H14
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C8   C10  H15
CONECT      C10    3 C6   C9   H16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C9
CONECT      H16    1 C10
END   
HET    09O             28
HETNAM     09O 1-(pyridin-3-yl)-1,4-diazepane
FORMUL      09O    C10 H15 N3

RESIDUE   09P     35
CONECT      C1     4 N1   C5   H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   N2   H9   H10
CONECT      N2     3 C4   C5   C9
CONECT      C5     4 C1   N2   H11  H12
CONECT      C6     3 C7   N3   H13
CONECT      C7     3 C6   C8   O1
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 N2   C8   C10
CONECT      C10    3 C9   N3   H15
CONECT      N3     2 C6   C10
CONECT      O1     2 C7   C11
CONECT      C11    4 O1   C12  H16  H17
CONECT      C12    4 C11  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
END   
HET    09P             35
HETNAM     09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane
FORMUL      09P    C12 H19 N3 O1

RESIDUE   09Q     38
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C11  N3   H6
CONECT      C8     3 C9   N3   H7
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C7   C10  N1
CONECT      C12    4 C13  N1   H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    4 C13  N2   H13  H14
CONECT      C15    4 C16  N2   H15  H16
CONECT      C16    4 C15  N1   H17  H18
CONECT      N1     3 C11  C12  C16
CONECT      N2     3 C14  C15  H19
CONECT      N3     2 C7   C8
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 N2
END   
HET    09Q             38
HETNAM     09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane
FORMUL      09Q    C16 H19 N3

RESIDUE   09R     28
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   N1   BR1
CONECT      N1     2 C1   C5
CONECT      BR1    1 C5
CONECT      N2     3 C2   C6   C10
CONECT      C6     4 N2   C7   H4   H5
CONECT      C7     4 C6   N3   H6   H7
CONECT      N3     3 C7   C8   H8
CONECT      C8     4 N3   C9   H9  H121
CONECT      C9     4 C8   C10  H10  H14
CONECT      C10    4 N2   C9   H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N3
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H9     1 C8
CONECT     H121    1 C8
CONECT      H10    1 C9
CONECT      H14    1 C9
END   
HET    09R             28
HETNAM     09R 1-(6-bromopyridin-3-yl)-1,4-diazepane
FORMUL      09R    C10 H14 Br1 N3

RESIDUE   09S     35
CONECT      C1     4 C2   N2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   H5
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N2   H11  H12
CONECT      N2     3 C1   C5   C8
CONECT      C6     3 N3   C10  BR1
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   C8   H13
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C6   C9   O1
CONECT      BR1    1 C6
CONECT      O1     2 C10  C11
CONECT      C11    4 O1   C12  H15  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
END   
HET    09S             35
HETNAM     09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
FORMUL      09S    C12 H18 Br1 N3 O1

RESIDUE   09T     34
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   CL8  C2
CONECT      N12    2 C13  C11
CONECT      C13    3 N12  C20  C14
CONECT      C15    3 C17  C16  C14
CONECT      C17    3 C15  C19  C18
CONECT      C20    3 C13  N10  C19
CONECT      CL8    1 C7
CONECT      C2     3 C7   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 C5   N10  H4   H5
CONECT      N10    3 C20  C9   C11
CONECT      C11    3 N12  N10  H6
CONECT      C19    3 C17  C20  H7
CONECT      C18    4 C17  H8   H9   H10
CONECT      C16    4 C15  H11  H12  H13
CONECT      C14    3 C13  C15  H14
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C14
END   
HET    09T             34
HETNAM     09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
FORMUL      09T    C16 H14 Cl2 N2

RESIDUE   09U     16
CONECT      C1     4 C2   O1   H1   H2
CONECT      C2     4 C1   C3   C4   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C2   C3   H6   H7
CONECT      C5     4 O1   H8   H9   H10
CONECT      O1     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
END   
HET    09U             16
HETNAM     09U (methoxymethyl)cyclopropane
FORMUL      09U    C5 H10 O1

RESIDUE   09V     13
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C2   C3   H7   H8
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
END   
HET    09V             13
HETNAM     09V cyclopropylmethanol
FORMUL      09V    C4 H8 O1

RESIDUE   09Z     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N4     3 C2   C5   HN4
CONECT      C5     3 N4   N6   S9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N10
CONECT      C8     3 C7   S9   C11
CONECT      S9     2 C5   C8
CONECT      N10    3 C7  HN10 HN1A
CONECT      C11    3 C8   C12  O18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  H17
CONECT      O18    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN4    1 N4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    09Z             32
HETNAM     09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin
HETNAM   2 09Z -3-yl)methanone
FORMUL      09Z    C12 H14 N4 O1 S1

RESIDUE   0A0     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   CM
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H8
CONECT      OXT    2 C    HXT
CONECT      CM     4 CA  HMC1 HMC2 HMC3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H8     1 OD2
CONECT      HXT    1 OXT
END   
HET    0A0             19
HETNAM     0A0 2-methyl-L-aspartic acid
FORMUL      0A0    C5 H9 N1 O4

RESIDUE   0A1     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   CM
CONECT      CM     4 OH  HMC1 HMC2 HMC3
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0A1             27
HETNAM     0A1 O-methyl-L-tyrosine
FORMUL      0A1    C10 H13 N1 O3

RESIDUE   0A2     39
CONECT      C01    4 C02  O11 H011 H012
CONECT      C02    4 C01 H021 H022 H023
CONECT      N03    3 C04 H031 H032
CONECT      C04    4 N03  C05  B10  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08 H091 H092
CONECT      B10    4 C04  O11  O12  OXT
CONECT      O11    2 C01  B10
CONECT      O12    2 B10  C18
CONECT      C18    4 O12  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      OXT    2 B10  HXT
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT     H031    1 N03
CONECT     H032    1 N03
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 N09
CONECT     H092    1 N09
CONECT      HXT    1 OXT
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    0A2             39
HETNAM     0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate(
HETNAM   2 0A2 1-)
FORMUL      0A2    C9 H24 B1 N2 O3 1-

RESIDUE   0A3     44
CONECT      OG     2 C8   H17
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  H4B
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  HA1  HB2
CONECT      N19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      H5     1 N5
CONECT      H4B    1 O4B
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      HA1    1 N18
CONECT      HB2    1 N18
CONECT      H17    1 OG
END   
HET    0A3             44
HETNAM     0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth
HETNAM   2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih
HETNAM   3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      0A3    C14 H17 N5 O6 S2

RESIDUE   0A4     37
CONECT      OG     2 C8   H14
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 OG
END   
HET    0A4             37
HETNAM     0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-
HETNAM   2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic 
HETNAM   3 0A4 acid
FORMUL      0A4    C14 H14 N2 O5 S2

RESIDUE   0A5     14
CONECT      C1     4 C4   BR1  H    HA
CONECT      C2     3 O1   C3   OXT
CONECT      O1     1 C2
CONECT      C3     4 C2   C4   H2   H2A
CONECT      C4     4 C1   C3   H3   H3A
CONECT      OXT    2 C2   HXT
CONECT      BR1    1 C1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      H2     1 C3
CONECT      H2A    1 C3
CONECT      H3     1 C4
CONECT      H3A    1 C4
CONECT      HXT    1 OXT
END   
HET    0A5             14
HETNAM     0A5 4-bromobutanoic acid
FORMUL      0A5    C4 H7 Br1 O2

RESIDUE   0A6     21
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O10
CONECT      C03    4 C02  O04  C05  H03
CONECT      O04    2 C03  H04
CONECT      C05    4 C03  C06 H051 H052
CONECT      C06    3 C05  O07  OXT
CONECT      O07    1 C06
CONECT      C08    4 C09  O10 H081 H082
CONECT      C09    4 C08 H091 H092 H093
CONECT      O10    2 C02  C08
CONECT      OXT    2 C06  HOT
CONECT      H03    1 C03
CONECT      H04    1 O04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      HOT    1 OXT
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
END   
HET    0A6             21
HETNAM     0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid
FORMUL      0A6    C6 H10 O5

RESIDUE   0A7     21
CONECT      O01    1 C11
CONECT      C02    3 C03  C07  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  O09  OXT
CONECT      O09    1 C08
CONECT      C10    4 C04  C11 H101 H102
CONECT      C11    3 O01  C10  O12
CONECT      O12    2 C11  H12
CONECT      OXT    2 C08  HOT
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H06    1 C06
CONECT      HOT    1 OXT
CONECT      H12    1 O12
END   
HET    0A7             21
HETNAM     0A7 2-(carboxymethyl)benzoic acid
FORMUL      0A7    C9 H8 O4

RESIDUE   0A8     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      SG     2 CB   C1
CONECT      C1     3 SG   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   H1
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   CL1 H3C1 H3C2
CONECT      CL1    1 C3
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    0A8             24
HETNAM     0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine
FORMUL      0A8    C6 H11 Cl1 N2 O3 S1

RESIDUE   0A9     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C    CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0A9             26
HETNAM     0A9 methyl L-phenylalaninate
FORMUL      0A9    C10 H13 N1 O2

RESIDUE   0AA     22
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HB
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O1     2 C    C1
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    0AA             22
HETNAM     0AA methyl L-valinate
FORMUL      0AA    C6 H13 N1 O2

RESIDUE   0AB     18
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HB
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    3 CB   C1   HG2
CONECT      O1     2 C    C1
CONECT      C1     3 CG2  O1   H1
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG2    1 CG2
CONECT      H1     1 C1
END   
HET    0AB             18
HETNAM     0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one
FORMUL      0AB    C6 H9 N1 O2

RESIDUE   0AC     33
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C2   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     4 C2   CA1 H1C1 H1C2
CONECT      C2     4 CA   C1   O    H2
CONECT      O      2 C2   H
CONECT      CA1    4 C1   C   HA11 HA12
CONECT      C      3 CA1  O1   OXT
CONECT      O1     1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H2     1 C2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H      1 O
CONECT      HXT    1 OXT
END   
HET    0AC             33
HETNAM     0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
FORMUL      0AC    C12 H17 N1 O3

RESIDUE   0AD     46
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    HP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C4A  H2
CONECT      C4A    4 N2   C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A H5A1 H5A2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 C5A  H17  H18  H19
CONECT      OP3    2 P    H20
xxCONECT      HP1    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H17    1 C6A
CONECT      H18    1 C6A
CONECT      H19    1 C6A
xxCONECT      H20    1 OP3
END   
HET    0AD             46
HETNAM     0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate)
FORMUL      0AD    C13 H20 N5 O7 P1

RESIDUE   0AF     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  O1   CH2
CONECT      O1     2 CZ2  H1
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      H1     1 O1
CONECT      HH2    1 CH2
END   
HET    0AF             28
HETNAM     0AF 7-hydroxy-L-tryptophan
FORMUL      0AF    C11 H12 N2 O3

RESIDUE   0AG     31
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C1
CONECT      C1     3 O2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    0AG             31
HETNAM     0AG N-(ethoxycarbonyl)-L-leucine
FORMUL      0AG    C9 H17 N1 O4

RESIDUE   0AH     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   O2  HBC1 HBC2
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 CB   C1
CONECT      C2     4 C1   BR2 H2C1 H2C2
CONECT      BR2    1 C2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
END   
HET    0AH             19
HETNAM     0AH O-(bromoacetyl)-L-serine
FORMUL      0AH    C5 H8 Br1 N1 O4

RESIDUE   0AI     32
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   O71
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      C5     4 C6   O5   C4   H5
CONECT      O1     2 C1   CM
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HA
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      O71    2 C6   H15
CONECT      H15    1 O71
END   
HET    0AI             32
HETNAM     0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid
HETNAM   2 0AI uronic acid
FORMUL      0AI    C9 H15 N1 O7

RESIDUE   0AJ     19
CONECT      CA     4 CB  HAC1 HAC2 HAC3
CONECT      CB     4 CA   SG   S    HB
CONECT      SG     2 CB   CD
CONECT      CD     4 SG  HDC1 HDC2 HDC3
CONECT      S      2 CB   C1
CONECT      C1     4 S    C2  H1C1 H1C2
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HAC3    1 CA
CONECT      HB     1 CB
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HDC3    1 CD
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
END   
HET    0AJ             19
HETNAM     0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane
FORMUL      0AJ    C5 H12 S2

RESIDUE   0AK     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   C1
CONECT      C1     4 OD2  C2  H1C1 H1C2
CONECT      C2     4 C1   CL  H2C1 H2C2
CONECT      CL     1 C2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
END   
HET    0AK             22
HETNAM     0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid
FORMUL      0AK    C6 H10 Cl1 N1 O4

RESIDUE   0AL     33
CONECT      C1     4 C2   O5   OXT  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7  H7C1 H7C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   P
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HC
CONECT      O7     2 C7   H7
CONECT      P      4 O4   O2P  O3P  O4P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O4P    2 P    H4P
CONECT      OXT    2 C1   HOT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HOT    1 OXT
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HC     1 O6
CONECT      H7     1 O7
xxCONECT      H2P    1 O2P
xxCONECT      H4P    1 O4P
END   
HET    0AL             33
HETNAM     0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      0AL    C7 H15 O10 P1

RESIDUE   0AM     56
CONECT      P1     4 O1   O2   O3   O6
CONECT      O1     1 P1
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H3   H4
CONECT      C2     4 C1   O4   C3   H5
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H6
CONECT      O5     2 C3   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 O4   C4   N1   H7
CONECT      N1     3 C5   C6   C16
CONECT      C6     3 N1   N2   H11
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C16
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8   C9   H26
CONECT      S1     2 S2   C11
CONECT      S2     2 S1   C14
CONECT      C9     4 N3   C10  H12  H13
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 S1   C10  H14  H15
CONECT      C12    4 C13  H20  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 S2   C13  H16  H17
CONECT      N4     2 C8   C15
CONECT      C15    3 N4   N5   H25
CONECT      C16    3 N1   C7   N5
CONECT      N5     2 C15  C16
CONECT      O6     2 P1   H2
CONECT      H1     1 O2
CONECT      H2     1 O6
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C6
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 N3
END   
HET    0AM             56
HETNAM     0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di
HETNAM   2 0AM hydrogen phosphate)
FORMUL      0AM    C16 H26 N5 O6 P1 S2

RESIDUE   0AO     28
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     4 N1   C2   C3   H8
CONECT      C2     3 C1   O1   H10
CONECT      C3     4 C1   C4   H11  H12
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   HXT
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C4   C8   C12
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HXT    1 C5
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      O1     1 C2
CONECT      H8     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C7
END   
HET    0AO             28
HETNAM     0AO (2S)-2-amino-3-naphthalen-1-ylpropanal
FORMUL      0AO    C13 H13 N1 O1

RESIDUE   0AP     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H10
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      P1     4 O3'  O11  O21  O31
CONECT      O11    1 P1
CONECT      O21    2 P1   H11
CONECT      O31    2 P1   H12
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 N1   C5   H14
CONECT      OP3    2 P    H15
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
xxCONECT      H10    1 OP2
xxCONECT      H11    1 O21
xxCONECT      H12    1 O31
CONECT      H13    1 C5
CONECT      H14    1 C6
xxCONECT      H15    1 OP3
END   
HET    0AP             39
HETNAM     0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
FORMUL      0AP    C9 H15 N3 O10 P2

RESIDUE   0AR     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      C0B    3 O0C  C1B  NH2
CONECT      O0C    1 C0B
CONECT      C1B    4 C0B  H1B H1BA H1BB
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ   C0B HNH2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0AR             31
HETNAM     0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy
HETNAM   2 0AR l]ethanamide
FORMUL      0AR    C8 H16 N4 O3

RESIDUE   0AS     83
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C10    4 C1   C25  C9   C5
CONECT      C25    4 C10 H251 H252 H253
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C18  C14
CONECT      C18    4 C13  C19  C17  H18
CONECT      C19    4 C18  C29  C20  H19
CONECT      C29    4 C19 H291 H292 H293
CONECT      C20    4 C19  C30  C21  H20
CONECT      C30    4 C20 H301 H302 H303
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C17    4 C18  C22  C28  C16
CONECT      C28    3 C17  O29  O28
CONECT      O29    2 C28 HO29
CONECT      O28    1 C28
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C27  C8
CONECT      C27    4 C14 H271 H272 H273
CONECT      C8     4 C9   C14  C26  C7
CONECT      C26    4 C8  H261 H262 H263
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C10  C6   C4   H5
CONECT      C4     4 C3   C5   C24  C23
CONECT      C24    4 C4  H241 H242 H243
CONECT      C23    4 C4   O23 H231 H232
CONECT      O23    2 C23 HO23
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO29    1 O29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO23    1 O23
END   
HET    0AS             83
HETSYN     0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-
HETSYN   2 0AS 28-oic acid
HETNAM     0AS asiatic acid
FORMUL      0AS    C30 H48 O5

RESIDUE   0AT     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O71
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N2     3 C2   C7   HB
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O71    1 C7
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H15
CONECT      O3P    2 P    H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 N2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
xxCONECT      H15    1 O2P
xxCONECT      H16    1 O3P
END   
HET    0AT             35
HETNAM     0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra
HETNAM   2 0AT nose
FORMUL      0AT    C8 H16 N1 O9 P1

RESIDUE   0AU     34
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    H11
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I
CONECT      C6     3 N1   C5   H6
CONECT      I      1 C5
CONECT      OXT    2 P    H12
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H6     1 C6
CONECT      H3     1 N3
xxCONECT      H11    1 OP2
xxCONECT      H12    1 OXT
END   
HET    0AU             34
HETNAM     0AU 5-iodouridine 5'-(dihydrogen phosphate)
FORMUL      0AU    C9 H12 I1 N2 O9 P1

RESIDUE   0AV     40
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    H15
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1  HA2
CONECT      C4'    4 C5'  O4'  C3'  HA
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HB
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  HD
CONECT      O2'    2 C2'  CM
CONECT      C1'    4 O4'  C2'  N9   HC
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM     4 O2' HMC1 HMC2 HMC3
CONECT      OXT    2 P    H16
CONECT     H5'1    1 C5'
CONECT      HA2    1 C5'
CONECT      HA     1 C4'
CONECT      HB     1 C3'
CONECT      HC     1 C1'
CONECT      H3'    1 O3'
CONECT      HD     1 C2'
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      H15    1 OP2
xxCONECT      H16    1 OXT
END   
HET    0AV             40
HETNAM     0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate)
FORMUL      0AV    C11 H16 N5 O7 P1

RESIDUE   0AY     37
CONECT      N      3 CA   H1N  H2N
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   CE   H1D  H2D
CONECT      CE     4 CD   NZ   H1E  H2E
CONECT      NZ     3 CE  H1NZ H2NZ
CONECT      B      3 CA   OXT  O
CONECT      OXT    2 B    C1
CONECT      C1     4 OXT  C2   H11  H21
CONECT      C2     4 C1   H12  H22  H32
CONECT      O      2 B    C3
CONECT      C3     4 O    C5   H13  H23
CONECT      C5     4 C3   H15  H25  H35
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1E    1 CE
CONECT      H2E    1 CE
CONECT     H1NZ    1 NZ
CONECT     H2NZ    1 NZ
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H32    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H35    1 C5
END   
HET    0AY             37
HETNAM     0AY diethyl [(1R)-1,5-diaminopentyl]boronate
FORMUL      0AY    C9 H23 B1 N2 O2

RESIDUE   0AZ     18
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   OD1  HG
CONECT      CD     4 N    CG  HD22 HD23
CONECT      OD1    2 CG   HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD22    1 CD
CONECT     HD23    1 CD
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    0AZ             18
HETNAM     0AZ (4R)-4-hydroxy-D-proline
FORMUL      0AZ    C5 H9 N1 O3

RESIDUE   0B1     47
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H5   H6
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H8
CONECT      C6     4 C3   C21  C7   H10
CONECT      C21    4 C6   C7   H11  H12
CONECT      C7     4 C6   C21  C8   H13
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  C10  H16
CONECT      C10    3 C11  C9   C14
CONECT      C9     3 C8   C10  H17
CONECT      C14    3 C10  C20  C15
CONECT      C20    3 C14  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H20
CONECT      C16    3 C18  C15  O2
CONECT      C15    3 C14  C16  H21
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   H22  H23  H24
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H8     1 C2
CONECT      H10    1 C6
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C7
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C20
CONECT      H19    1 C19
CONECT      H20    1 C18
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C17
END   
HET    0B1             47
HETNAM     0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop
HETNAM   2 0B1 yl]-3-methylpyrimidin-4(3H)-one
FORMUL      0B1    C21 H21 N3 O2

RESIDUE   0B3     37
CONECT      O      1 C5
CONECT      C5     3 O    N3   C6
CONECT      N3     3 C5   C4   C3
CONECT      C4     4 N3   H1   H2   H3
CONECT      C3     3 N3   N2   N1
CONECT      N2     3 C3   H4   H5
CONECT      N1     2 C3   C2
CONECT      C6     4 C5   C2   H6   H7
CONECT      C2     4 N1   C6   C1   C7
CONECT      C1     4 C2   H8   H9   H10
CONECT      C7     4 C2   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H15
CONECT      C13    3 C14  C12  H16
CONECT      C12    3 C13  C11  H17
CONECT      C11    3 C12  C10  H18
CONECT      C10    3 C9   C11  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C10
END   
HET    0B3             37
HETNAM     0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro
HETNAM   2 0B3 pyrimidin-4(3H)-one
FORMUL      0B3    C14 H19 N3 O1

RESIDUE   0B4     38
CONECT      O      1 C5
CONECT      C5     3 O    N3   C6
CONECT      N3     3 C5   C4   C3
CONECT      C4     4 N3   H1   H2   H3
CONECT      C3     3 N3   N2   N1
CONECT      N2     3 C3   H5   H6
CONECT      N1     2 C3   C2
CONECT      C6     4 C5   C2   H10  H11
CONECT      C2     4 N1   C6   C1   C7
CONECT      C1     4 C2   H12  H13  H14
CONECT      C7     4 C2   C9   C8   H15
CONECT      C9     4 C7   C8   H16  H17
CONECT      C8     4 C7   C9   C10  H18
CONECT      C10    3 C8   C15  C11
CONECT      C15    3 C10  C14  H19
CONECT      C14    3 C15  C13  H20
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C11    3 C10  C12  H23
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C15
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
END   
HET    0B4             38
HETNAM     0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy
HETNAM   2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one
FORMUL      0B4    C15 H19 N3 O1

RESIDUE   0BB     47
CONECT      C1     4 N11  C12  H1   H1A
CONECT      O1     1 C10
CONECT      C3     3 C4   C8   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  C17
CONECT      C10    3 O1   N9   N11
CONECT      N11    3 C1   C7   C10
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C39  H13 H13A
CONECT      C17    4 N9   C18  H17 H17A
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  S21  C26
CONECT      S21    2 C20  C22
CONECT      C22    3 C18  S21  H22
CONECT      C23    3 C19  C24  C34
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C34    4 C23  H34 H34A H34B
CONECT      C39    3 C13  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39 HO41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT     HO41    1 O41
END   
HET    0BB             47
HETNAM     0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-
HETNAM   2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid
FORMUL      0BB    C21 H20 N2 O3 S1

RESIDUE   0BD     72
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H6
CONECT      O7     2 C3   C10
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  C    H18
CONECT      C19    4 C18  C22  H19 H19A
CONECT      C22    4 C19  C14  C13  H22
CONECT      O49    2 C1  HO49
CONECT      O55    2 C2  HO55
CONECT      C57    4 C4   O61  H57 H57A
CONECT      O61    2 C57 HO61
CONECT      C10    4 O7   O71  C17  H10
CONECT      C14    4 C22  H14 H14A H14B
CONECT      C13    4 C22  H13 H13A H13B
CONECT      C      4 C18  C12  H    HA
CONECT      C12    4 C    C16  C15  H12
CONECT      C16    4 C12  H16 H16A H16B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      O71    2 C10 C181
CONECT      C17    4 C10 C191  O8   H31
CONECT     C181    4 O71  C20  C21  H32
CONECT     C191    4 C17  C20  O9   H33
CONECT      C20    4C181 C191  O10  H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     HO49    1 O49
CONECT     HO55    1 O55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO61    1 O61
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      O8     2 C17  H37
CONECT      H31    1 C17
CONECT      C21    4C181  H35  O11  H36
CONECT      H32    1C181
CONECT      O9     2C191  H38
CONECT      H33    1C191
CONECT      O10    2 C20  H39
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      O11    2 C21  H40
CONECT      H36    1 C21
CONECT      H37    1 O8
CONECT      H38    1 O9
CONECT      H39    1 O10
CONECT      H40    1 O11
END   
HET    0BD             72
HETSYN     0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside
HETNAM     0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos
HETNAM   2 0BD yl-beta-D-glucopyranoside
FORMUL      0BD    C21 H40 O11

RESIDUE   0BI     87
CONECT      N1     3 C3   C50  HN1
CONECT      C3     4 N1   C5   C52  H3
CONECT      C5     4 C3   C8   H5   H5A
CONECT      C8     3 C5   C9   C16
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12  O18
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C8   C14  H16
CONECT      O18    2 C11  C19
CONECT      C19    4 O18  C22  H19 H19A
CONECT      C22    4 C19  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  N31  H28 H28A
CONECT      N31    3 C28  C33 HN31
CONECT      C33    3 N31  C34  C40
CONECT      C34    3 C33  C36  H34
CONECT      C36    3 C34  C37  C50
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  C40  C42
CONECT      C40    3 C33  C39  H40
CONECT      C42    4 C39  O45  H42 H42A
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H46 H46A H46B
CONECT      C50    3 N1   C36  O51
CONECT      O51    1 C50
CONECT      C52    4 C3   O54  C56  H52
CONECT      O54    2 C52 HO54
CONECT      C56    4 C52  N59  H56 H56A
CONECT      N59    3 C56  C61 HN59
CONECT      C61    4 N59  C62  C65  C68
CONECT      C62    4 C61  C65  H62 H62A
CONECT      C65    4 C61  C62  H65 H65A
CONECT      C68    3 C61  C69  C76
CONECT      C69    3 C68  C71  H69
CONECT      C71    3 C69  C72  C78
CONECT      C72    3 C71  C74  H72
CONECT      C74    3 C72  C76  H74
CONECT      C76    3 C68  C74  H76
CONECT      C78    4 C71  C80  C84  H78
CONECT      C80    4 C78  H80 H80A H80B
CONECT      C84    4 C78  H84 H84A H84B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN31    1 N31
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H52    1 C52
CONECT     HO54    1 O54
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN59    1 N59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H69    1 C69
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT     H84B    1 C84
END   
HET    0BI             87
HETSYN     0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro
HETSYN   2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri
HETSYN   3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex
HETSYN   4 0BI aen-2-one
HETNAM     0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c
HETNAM   2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-
HETNAM   3 0BI diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,
HETNAM   4 0BI 19-hexaen-2-one
FORMUL      0BI    C35 H45 N3 O4

RESIDUE   0BM     67
CONECT      S10    4 O11  O12  C13  N9
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 S10 H113 H213 H313
CONECT      N9     3 S10  C8   HN9
CONECT      C8     4 N9   C15  C7   H8
CONECT      C15    3 C8   O16  N17
CONECT      O16    1 C15
CONECT      C7     4 C8   C6   H17  H27
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N17    3 C15  C21  C18
CONECT      C21    4 N17  C22  C20  H21
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      C20    4 C21  C19 H120 H220
CONECT      C19    4 C20  C18 H119 H219
CONECT      C18    4 N17  C19 H118 H218
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C26 H125 H225
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H127 H227
CONECT      C28    4 C27  N29 H128 H228
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H130 H230
CONECT      C31    4 C26  C30 H131 H231
CONECT      C32    3 N29  N33  N34
CONECT      N33    3 C32 H133 H233
CONECT      N34    2 C32 H134
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     HN24    1 N24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT      H26    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H133    1 N33
CONECT     H233    1 N33
CONECT     H134    1 N34
END   
HET    0BM             67
HETNAM     0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi
HETNAM   2 0BM peridin-4-yl)methyl]-L-prolinamide
FORMUL      0BM    C22 H34 N6 O4 S1

RESIDUE   0BN     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C9   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N2     3 C10  H3   H4
CONECT      N3     2 C10  H5
CONECT      C3     3 C4   C8   C9
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     4 CA   C3   H10  H11
CONECT      C10    3 N2   N3   C6
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0BN             28
HETNAM     0BN 4-carbamimidoyl-L-phenylalanine
FORMUL      0BN    C10 H13 N3 O2

RESIDUE   0BR     50
CONECT      CAX    4 OAB  H1   H2   H3
CONECT      OAB    2 CAX  CAV
CONECT      CAV    3 OAB  CAS  CAW
CONECT      CAS    3 CAV  CAP  H4
CONECT      CAP    3 CAS  CAR  CAN
CONECT      CAW    3 CAV  CAU  H5
CONECT      CAU    3 CAW  CAR  H6
CONECT      CAR    3 CAP  CAU  NAD
CONECT      NAD    2 CAR  CAT
CONECT      CAT    3 NAD  CAQ  H7
CONECT      CAQ    3 CAT  CAN  H8
CONECT      CAN    3 CAP  CAQ  CAL
CONECT      CAL    4 CAN  OAA  CAF  H9
CONECT      OAA    2 CAL  H10
CONECT      CAF    4 CAL  CAG  NAC  H11
CONECT      CAG    4 CAF  CAE  H12  H13
CONECT      CAE    4 CAG  CAI  CAH  H14
CONECT      CAI    4 CAE  CAK  H15  H16
CONECT      CAK    4 CAI  NAC  H17  H18
CONECT      NAC    3 CAF  CAK  CAJ
CONECT      CAJ    4 NAC  CAH  H20  H21
CONECT      CAH    4 CAE  CAJ  CAM  H22
CONECT      CAM    4 CAH  CAO  H23  H24
CONECT      CAO    4 CAM  H25  H26  H27
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAS
CONECT      H5     1 CAW
CONECT      H6     1 CAU
CONECT      H7     1 CAT
CONECT      H8     1 CAQ
CONECT      H9     1 CAL
CONECT      H10    1 OAA
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAE
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAK
CONECT      H18    1 CAK
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAH
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAO
END   
HET    0BR             50
HETNAM     0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o
HETNAM   2 0BR l
FORMUL      0BR    C20 H26 N2 O2

RESIDUE   0BU     92
CONECT      OAA    1 CBP
CONECT      OAB    1 CBQ
CONECT      OAC    1 CBR
CONECT      OAD    2 SCI HOAD
CONECT      OAE    1 SCI
CONECT      OAF    1 SCJ
CONECT      OAG    1 SCJ
CONECT      OAH    1 SCK
CONECT      OAI    1 SCK
CONECT      OAJ    1 SCL
CONECT      OAK    2 SCL HOAK
CONECT      OAL    1 SCM
CONECT      OAM    1 SCM
CONECT      OAN    1 SCN
CONECT      OAO    2 SCN HOAO
CONECT      OAP    1 SCI
CONECT      OAQ    2 SCJ HOAQ
CONECT      OAR    2 SCK HOAR
CONECT      OAS    1 SCL
CONECT      OAT    2 SCM HOAT
CONECT      OAU    1 SCN
CONECT      CAV    3 CAX  CAZ  HAV
CONECT      CAW    3 CAY  CBA  HAW
CONECT      CAX    3 CAV  CBS  HAX
CONECT      CAY    3 CAW  CBT  HAY
CONECT      CAZ    3 CAV  CBU  HAZ
CONECT      CBA    3 CAW  CBV  HBA
CONECT      CBB    3 CBD  CBY  HBB
CONECT      CBC    3 CBE  CBZ  HBC
CONECT      CBD    3 CBB  CCA  HBD
CONECT      CBE    3 CBC  CCB  HBE
CONECT      CBF    3 CBS  CBU  HBF
CONECT      CBG    3 CBT  CBV  HBG
CONECT      CBH    3 CBW  CCC  HBH
CONECT      CBI    3 CBX  CCD  HBI
CONECT      CBJ    3 CBW  CCE  HBJ
CONECT      CBK    3 CBX  CCF  HBK
CONECT      NBL    3 CBP  CBS HNBL
CONECT      NBM    3 CBP  CBT HNBM
CONECT      NBN    3 CBQ  CBY HNBN
CONECT      NBO    3 CBR  CBZ HNBO
CONECT      CBP    3 OAA  NBL  NBM
CONECT      CBQ    3 OAB  NBN  CBU
CONECT      CBR    3 OAC  NBO  CBV
CONECT      CBS    3 CAX  CBF  NBL
CONECT      CBT    3 CAY  CBG  NBM
CONECT      CBU    3 CAZ  CBF  CBQ
CONECT      CBV    3 CBA  CBG  CBR
CONECT      CBW    3 CBH  CBJ  SCI
CONECT      CBX    3 CBI  CBK  SCJ
CONECT      CBY    3 CBB  NBN  CCG
CONECT      CBZ    3 CBC  NBO  CCH
CONECT      CCA    3 CBD  CCE  SCK
CONECT      CCB    3 CBE  CCF  SCL
CONECT      CCC    3 CBH  CCG  SCM
CONECT      CCD    3 CBI  CCH  SCN
CONECT      CCE    3 CBJ  CCA  CCG
CONECT      CCF    3 CBK  CCB  CCH
CONECT      CCG    3 CBY  CCC  CCE
CONECT      CCH    3 CBZ  CCD  CCF
CONECT      SCI    4 OAD  OAE  OAP  CBW
CONECT      SCJ    4 OAF  OAG  OAQ  CBX
CONECT      SCK    4 OAH  OAI  OAR  CCA
CONECT      SCL    4 OAJ  OAK  OAS  CCB
CONECT      SCM    4 OAL  OAM  OAT  CCC
CONECT      SCN    4 OAN  OAO  OAU  CCD
CONECT     HOAD    1 OAD
CONECT     HOAK    1 OAK
CONECT     HOAO    1 OAO
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAT    1 OAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HNBL    1 NBL
CONECT     HNBM    1 NBM
CONECT     HNBN    1 NBN
CONECT     HNBO    1 NBO
END   
HET    0BU             92
HETSYN     0BU NF023
HETNAM     0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph
HETNAM   2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr
HETNAM   3 0BU isulfonic acid
FORMUL      0BU    C35 H26 N4 O21 S6

RESIDUE   0BV     29
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAL  H1
CONECT      CAL    4 CAB  CAM  H2   H3
CONECT      CAM    3 CAL  CAO  CAK
CONECT      CAO    3 CAM  CAH  CAQ
CONECT      CAH    3 CAO  CAD  H4
CONECT      CAD    3 CAH  CAF  H5
CONECT      CAF    3 CAD  CAJ  H6
CONECT      CAJ    3 CAF  CAQ  H7
CONECT      CAQ    3 CAO  CAJ  CAP
CONECT      CAP    3 CAQ  CAI  CAN
CONECT      CAI    3 CAP  CAE  H8
CONECT      CAE    3 CAI  CAC  H9
CONECT      CAC    3 CAE  CAG  H10
CONECT      CAG    3 CAC  CAN  H11
CONECT      CAN    3 CAP  CAG  CAK
CONECT      CAK    3 CAM  CAN  H12
CONECT      H1     1 CAB
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAH
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAE
CONECT      H10    1 CAC
CONECT      H11    1 CAG
CONECT      H12    1 CAK
END   
HET    0BV             29
HETSYN     0BV 9-ethylphenanthrene, oxidized and bound form
HETNAM     0BV phenanthren-9-ylacetaldehyde
FORMUL      0BV    C16 H12 O1

RESIDUE   0BW     53
CONECT      CAO    4 CAM  NBB  H1   H2
CONECT      CAM    4 CAO  NBA  H3   H4
CONECT      NBA    3 CAM  CAC  CAN
CONECT      CAC    4 NBA  H6   H7   H8
CONECT      CAN    4 NBA  CAP  H9   H10
CONECT      CAP    4 CAN  NBB  H11  H12
CONECT      NBB    3 CAO  CAP  CAZ
CONECT      CAZ    3 NBB  CAJ  CAY
CONECT      CAJ    3 CAZ  CAI  H13
CONECT      CAI    3 CAJ  CAX  H14
CONECT      CAX    3 CAI  CAU  CAL
CONECT      CAU    3 CAX  OAE  OAR
CONECT      OAE    1 CAU
CONECT      OAR    2 CAU  CAA
CONECT      CAA    4 OAR  H15  H16  H17
CONECT      CAL    3 CAX  CAY  H18
CONECT      CAY    3 CAZ  CAL  NAQ
CONECT      NAQ    3 CAY  CAT  H19
CONECT      CAT    3 NAQ  OAD  CAW
CONECT      OAD    1 CAT
CONECT      CAW    3 CAT  CAK  CAH
CONECT      CAK    3 CAW  CAV  H20
CONECT      CAH    3 CAW  CAF  H21
CONECT      CAF    3 CAH  CAG  H22
CONECT      CAG    3 CAF  CAV  H23
CONECT      CAV    3 CAK  CAG  OAS
CONECT      OAS    2 CAV  CAB
CONECT      CAB    4 OAS  H24  H25  H26
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAL
CONECT      H19    1 NAQ
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAF
CONECT      H23    1 CAG
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAB
END   
HET    0BW             53
HETNAM     0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin
HETNAM   2 0BW -1-yl)benzoate
FORMUL      0BW    C21 H25 N3 O4

RESIDUE   0BX     37
CONECT      C06    3 C11  C05  C07
CONECT      C11    3 C06  O22  O23
CONECT      C05    3 C06  C10  H1
CONECT      C10    3 C05  C09  H2
CONECT      C09    3 C10  C08  N01
CONECT      C08    3 C09  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      N01    3 C09  C12  H5
CONECT      C12    3 N01  N03  N02
CONECT      N03    2 C12  C15
CONECT      C15    3 N03  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  N02  N04
CONECT      N02    2 C12  C13
CONECT      N04    3 C13  C16  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      O22    2 C11  H14
CONECT      O23    1 C11
CONECT      H1     1 C05
CONECT      H2     1 C10
CONECT      H3     1 C08
CONECT      H4     1 C07
CONECT      H5     1 N01
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 N04
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 O22
END   
HET    0BX             37
HETNAM     0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid
FORMUL      0BX    C17 H14 N4 O2

RESIDUE   0BY     37
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  CL2
CONECT      O25    1 C11
CONECT      O26    2 C11  H13
CONECT      CL2    1 C21
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O26
END   
HET    0BY             37
HETNAM     0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo
HETNAM   2 0BY ic acid
FORMUL      0BY    C17 H13 Cl1 N4 O2

RESIDUE   0BZ     37
CONECT      F24    1 C21
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 F24  C16  C20
CONECT      O25    2 C11  H13
CONECT      O26    1 C11
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O25
END   
HET    0BZ             37
HETNAM     0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo
HETNAM   2 0BZ ic acid
FORMUL      0BZ    C17 H13 F1 N4 O2

RESIDUE    0C     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0C              35
HETNAM     0C  L-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      0C     C9 H14 N3 O8 P1

RESIDUE   0C0     47
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C23  C27
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O28  O29
CONECT      C23    3 C15  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C15  C26  H17
CONECT      O28    1 C22
CONECT      O29    2 C22  H18
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 O29
END   
HET    0C0             47
HETNAM     0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic 
HETNAM   2 0C0 acid
FORMUL      0C0    C23 H18 N4 O2

RESIDUE   0C1     54
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C9   C12  H5
CONECT      C6     3 C7   C10  C11
CONECT      C7     3 C6   C14  C18
CONECT      C8     3 C1   C11  C21
CONECT      C9     3 C5   C13  C24
CONECT      C10    3 C2   C6   N1
CONECT      C11    3 C6   C8   O5
CONECT      C12    3 C3   C5   F1
CONECT      C13    3 C4   C9   F2
CONECT      C14    3 C7   C20  N1
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      C17    3 C15  N2   H8
CONECT      C18    3 C7   C16  C19
CONECT      C19    3 C18  N2   O1
CONECT      C20    3 C14  N3   O2
CONECT      C21    4 C8   C22  H10  H11
CONECT      C22    4 C21  O5   H12  H13
CONECT      C23    4 S1   H14  H15  H16
CONECT      C24    4 C9   N1   H17  H18
CONECT      N1     3 C10  C14  C24
CONECT      N2     3 C17  C19  H9
CONECT      N3     3 C20  S1   H19
CONECT      O1     1 C19
CONECT      O2     1 C20
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C11  C22
CONECT      F1     1 C12
CONECT      F2     1 C13
CONECT      S1     4 C23  N3   O3   O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 N3
CONECT      H9     1 N2
END   
HET    0C1             54
HETNAM     0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-
HETNAM   2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7
HETNAM   3 0C1 -carboxamide
FORMUL      0C1    C24 H19 F2 N3 O5 S1

RESIDUE   0C2     57
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C9   C12  H5
CONECT      C6     3 C7   C10  C11
CONECT      C7     3 C6   C14  C18
CONECT      C8     3 C1   C11  C22
CONECT      C9     3 C5   C13  C25
CONECT      C10    3 C2   C6   N1
CONECT      C11    3 C6   C8   O5
CONECT      C12    3 C3   C5   F1
CONECT      C13    3 C4   C9   F2
CONECT      C14    3 C7   C20  N1
CONECT      C15    3 C16  C17  H6
CONECT      C16    3 C15  C18  H7
CONECT      C17    3 C15  N2   H8
CONECT      C18    3 C7   C16  C19
CONECT      C19    3 C18  N2   O1
CONECT      C20    3 C14  N3   O2
CONECT      C21    4 C22  O5   H10  H11
CONECT      C22    4 C8   C21  C23  H12
CONECT      C23    4 C22  H13  H14  H15
CONECT      C24    4 S1   H16  H17  H18
CONECT      C25    4 C9   N1   H19  H20
CONECT      N1     3 C10  C14  C25
CONECT      N2     3 C17  C19  H9
CONECT      N3     3 C20  S1   H21
CONECT      O1     1 C19
CONECT      O2     1 C20
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      O5     2 C11  C21
CONECT      F1     1 C12
CONECT      F2     1 C13
CONECT      S1     4 C24  N3   O3   O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 N3
CONECT      H9     1 N2
END   
HET    0C2             57
HETNAM     0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)
HETNAM   2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[
HETNAM   3 0C2 2,3-e]indole-7-carboxamide
FORMUL      0C2    C25 H21 F2 N3 O5 S1

RESIDUE   0C3     40
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  F25  F26  F27
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O23  O24
CONECT      O23    2 C22  H13
CONECT      O24    1 C22
CONECT      F25    1 C15
CONECT      F26    1 C15
CONECT      F27    1 C15
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 O23
END   
HET    0C3             40
HETNAM     0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)
HETNAM   2 0C3 amino]benzoic acid
FORMUL      0C3    C18 H13 F3 N4 O2

RESIDUE   0C4     37
CONECT      BR2    1 C21
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 BR2  C16  C20
CONECT      O25    2 C11  H13
CONECT      O26    1 C11
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O25
END   
HET    0C4             37
HETNAM     0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi
HETNAM   2 0C4 c acid
FORMUL      0C4    C17 H13 Br1 N4 O2

RESIDUE   0C5     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O25
CONECT      C03    3 C02  C04  C06
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C08  H2
CONECT      C06    3 C03  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C05  C07  N09
CONECT      N09    3 C08  C10  H5
CONECT      C10    3 N09  N11  N24
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C22
CONECT      N13    3 C12  C14  H6
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C14  C18  C20
CONECT      C20    2 C19  N21
CONECT      N21    1 C20
CONECT      C22    3 C12  C23  H11
CONECT      C23    3 C22  N24  H12
CONECT      N24    2 C10  C23
CONECT      O25    2 C02  H13
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N09
CONECT      H6     1 N13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 O25
END   
HET    0C5             38
HETNAM     0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi
HETNAM   2 0C5 c acid
FORMUL      0C5    C18 H13 N5 O2

RESIDUE   0C6     37
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  C10  N25
CONECT      C10    3 C09  C12  F11
CONECT      C12    3 C10  N13  H6
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N25
CONECT      N15    3 C14  C16  H7
CONECT      C16    3 N15  C17  C24
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20  H10
CONECT      O22    1 C20
CONECT      C23    3 C19  C24  H11
CONECT      C24    3 C16  C23  H12
CONECT      N25    2 C09  C14
CONECT      F11    1 C10
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C12
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 O21
CONECT      H11    1 C23
CONECT      H12    1 C24
END   
HET    0C6             37
HETNAM     0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am
HETNAM   2 0C6 ino)benzoic acid
FORMUL      0C6    C17 H12 Cl1 F1 N4 O2

RESIDUE   0C7     39
CONECT      CL2    1 C02
CONECT      C02    3 CL2  C03  C07
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  C10  N26
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  N12  H7
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N26
CONECT      N14    3 C13  C15  H8
CONECT      C15    3 N14  C16  C25
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  N20  N23
CONECT      N20    3 C19  N21  H11
CONECT      N21    2 N20  N22
CONECT      N22    2 N21  N23
CONECT      N23    2 C19  N22
CONECT      C24    3 C18  C25  H12
CONECT      C25    3 C15  C24  H13
CONECT      N26    2 C09  C13
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 N20
CONECT      H12    1 C24
CONECT      H13    1 C25
END   
HET    0C7             39
HETNAM     0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]
HETNAM   2 0C7 pyrimidine-2,4-diamine
FORMUL      0C7    C17 H13 Cl1 N8

RESIDUE   0C8     41
CONECT      N01    2 C05  C06
CONECT      N02    2 C06  C07
CONECT      N03    3 C07  C09  H1
CONECT      N04    3 C06  C16  H2
CONECT      C05    3 N01  C08  H3
CONECT      C06    3 N01  N02  N04
CONECT      C07    3 N02  N03  C08
CONECT      C08    3 C05  C07  H4
CONECT      C09    3 N03  C10  C14
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C09  C13  O25
CONECT      C15    4 O25  F26  F27  F28
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H11
CONECT      C21    3 C16  C20  H12
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H13
CONECT      O25    2 C14  C15
CONECT      F26    1 C15
CONECT      F27    1 C15
CONECT      F28    1 C15
CONECT      H1     1 N03
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 O24
END   
HET    0C8             41
HETNAM     0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl
HETNAM   2 0C8 )amino]benzoic acid
FORMUL      0C8    C18 H13 F3 N4 O3

RESIDUE   0C9     40
CONECT      N01    3 C09  C12  H1
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16  H2
CONECT      C05    3 C06  C10  H3
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H6
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 N03  C14  H8
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H13
CONECT      O24    1 C22
CONECT      O25    1 C11
CONECT      O26    2 C11  H14
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C05
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 O23
CONECT      H14    1 O26
END   
HET    0C9             40
HETNAM     0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz
HETNAM   2 0C9 oic acid
FORMUL      0C9    C18 H14 N4 O4

RESIDUE   0CA     74
CONECT      C13    3 C14  C18  C35
CONECT      C30    3 C31  C32  C29
CONECT      C14    3 C13  C11  H1
CONECT      C16    3 C21  N15  C17
CONECT      C21    4 C16  C38  C39  H2
CONECT      C22    3 C23  C25  C20
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  H4
CONECT      C25    3 C22  C26  H5
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C24  C26  C28
CONECT      C11    3 C14  C12  O10
CONECT      N9     2 C7   H6
CONECT      C2     4 C3   N1   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     4 C3   C5   O10  H13
CONECT      C5     4 C4   C6   H14  H15
CONECT      C6     4 C5   N1   H16  H17
CONECT      C7     3 N9   N1   C8
CONECT      C31    3 C30  C26  H19
CONECT      C32    3 C30  N33  N34
CONECT      N33    2 C32  H20
CONECT      N34    3 C32  H21  H22
CONECT      C29    3 C30  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C20    4 C22  N15  H25  H26
CONECT      N15    3 C16  C20  C19
CONECT      C38    4 C21  H27  H28  H29
CONECT      C39    4 C21  H30  H31  H32
CONECT      C17    3 C16  C18  H33
CONECT      C18    3 C13  C17  C19
CONECT      C35    3 C13  O36  O37
CONECT      O36    2 C35  H34
CONECT      O37    1 C35
CONECT      C19    3 N15  C18  C12
CONECT      C12    3 C11  C19  H35
CONECT      O10    2 C11  C4
CONECT      N1     3 C2   C6   C7
CONECT      C8     4 C7   H37  H38  H39
CONECT      H1     1 C14
CONECT      H2     1 C21
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H19    1 C31
CONECT      H20    1 N33
CONECT      H21    1 N34
CONECT      H22    1 N34
CONECT      H23    1 C29
CONECT      H24    1 C28
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C17
CONECT      H34    1 O36
CONECT      H35    1 C12
CONECT      H37    1 C8
CONECT      H38    1 C8
CONECT      H39    1 C8
CONECT      H6     1 N9
END   
HET    0CA             74
HETNAM     0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-
HETNAM   2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind
HETNAM   3 0CA ole-4-carboxylic acid
FORMUL      0CA    C31 H35 N5 O3

RESIDUE   0CB     69
CONECT      C13    3 C14  C6   H1
CONECT      C14    3 C13  C15  H2
CONECT      C16    3 C5   C15  H3
CONECT      C22    3 C15  N26  N24
CONECT      C1     3 C2   C6   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C16  C4   C6
CONECT      C6     3 C13  C1   C5
CONECT      O36    1 S32
CONECT      S32    4 O36  O38  C34  N30
CONECT      O38    1 S32
CONECT      C34    4 S32  C53  H7   H8
CONECT      C53    3 C34  O57  O54
CONECT      O57    2 C53  H9
CONECT      O54    1 C53
CONECT      N30    3 S32  C28  C40
CONECT      C28    4 C3   N30  H10  H11
CONECT      C15    3 C14  C16  C22
CONECT      N26    3 C22  H12  H13
CONECT      N24    2 C22  H14
CONECT      C40    3 N30  C46  C42
CONECT      C46    3 C40  C45  H15
CONECT      C45    3 C46  C44  H16
CONECT      C44    3 C45  C43  O59
CONECT      C43    3 C44  C42  H17
CONECT      C42    3 C40  C43  H18
CONECT      O59    2 C44  C61
CONECT      C61    4 O59  C67  C63  H19
CONECT      C67    4 C61  C66  H20  H21
CONECT      C66    4 C67  N65  H22  H23
CONECT      N65    3 C66  C74  C64
CONECT      C74    3 N65  C76  N82
CONECT      C76    4 C74  H24  H25  H26
CONECT      N82    2 C74  H27
CONECT      C64    4 N65  C63  H28  H29
CONECT      C63    4 C61  C64  H30  H31
CONECT      H1     1 C13
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 O57
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N26
CONECT      H13    1 N26
CONECT      H14    1 N24
CONECT      H15    1 C46
CONECT      H16    1 C45
CONECT      H17    1 C43
CONECT      H18    1 C42
CONECT      H19    1 C61
CONECT      H20    1 C67
CONECT      H21    1 C67
CONECT      H22    1 C66
CONECT      H23    1 C66
CONECT      H24    1 C76
CONECT      H25    1 C76
CONECT      H26    1 C76
CONECT      H27    1 N82
CONECT      H28    1 C64
CONECT      H29    1 C64
CONECT      H30    1 C63
CONECT      H31    1 C63
END   
HET    0CB             69
HETNAM     0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e
HETNAM   2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic 
HETNAM   3 0CB acid
FORMUL      0CB    C27 H31 N5 O5 S1

RESIDUE   0CE     62
CONECT      C1     3 C2   C12  C19
CONECT      N1     2 N2   C6
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   N4
CONECT      N2     3 N1   C7   C8
CONECT      O2     2 C22  C26
CONECT      C3     3 C2   C4   C10
CONECT      N3     2 C13  C14
CONECT      C4     3 C3   C5   C11
CONECT      N4     3 C2   C15  C18
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   C9
CONECT      C7     3 N2   C5   H7
CONECT      C8     4 N2   H8   H8A  H8B
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    4 C3   C9   H10 H10A
CONECT      C11    3 C4   C12  C14
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 N3   C12  H13
CONECT      C14    3 O1   N3   C11
CONECT      C15    4 N4   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    3 N4   C19  C28
CONECT      C19    3 C1   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    4 O2   C21  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 O2   C25  H26 H26A
CONECT      C27    3 C21  C28  H27
CONECT      C28    3 C18  C27  H28
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    0CE             62
HETNAM     0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran
HETNAM   2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[
HETNAM   3 0CE 3,4-c]carbazol-4-one
FORMUL      0CE    C28 H28 N4 O2

RESIDUE   0CG     18
CONECT      O20    1 P17
CONECT      P17    4 O20  O18  O19  O16
CONECT      O18    2 P17  H1
CONECT      O19    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O14  O15  O29
CONECT      O14    1 P13
CONECT      O15    2 P13  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    2 C28  C30
CONECT      C30    2 C27  H6
CONECT      H1     1 O18
CONECT      H2     1 O19
CONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C30
END   
HET    0CG             18
HETNAM     0CG prop-2-yn-1-yl trihydrogen diphosphate
FORMUL      0CG    C3 H6 O7 P2

RESIDUE   0CH     26
CONECT      O20    1 P17
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    2 P17  H1
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    4 C27  C13  H8   H9
CONECT      C13    4 C30  O33  H10  H11
CONECT      O33    2 C13  H12
CONECT      H1     1 O19
CONECT      H2     1 O18
CONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 O33
END   
HET    0CH             26
HETNAM     0CH 4-hydroxybutyl trihydrogen diphosphate
FORMUL      0CH    C4 H12 O8 P2

RESIDUE   0CJ     27
CONECT      O25    1 C13
CONECT      C13    3 O25  C22  C30
CONECT      C22    4 C13  H1   H2   H3
CONECT      C30    4 C13  C27  H4   H5
CONECT      C27    4 C30  C28  H6   H7
CONECT      C28    4 C27  O29  H8   H9
CONECT      O29    2 C28  P13
CONECT      P13    4 O29  O15  O14  O16
CONECT      O15    2 P13  H10
CONECT      O14    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O20  O18  O19
CONECT      O20    1 P17
CONECT      O18    2 P17  H11
CONECT      O19    2 P17  H12
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
xxCONECT      H10    1 O15
xxCONECT      H11    1 O18
xxCONECT      H12    1 O19
END   
HET    0CJ             27
HETNAM     0CJ 4-oxopentyl trihydrogen diphosphate
FORMUL      0CJ    C5 H12 O8 P2

RESIDUE   0CK     45
CONECT      C7     3 N2   C9   C13
CONECT      N2     3 C7   C8   C15
CONECT      C8     3 N2   N3   H1
CONECT      N3     2 C8   C9
CONECT      C9     3 C7   N3   C5
CONECT      C10    3 C11  C13  H2
CONECT      C11    3 C10  N4   H3
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   N5   N1
CONECT      N5     2 C12  C13
CONECT      C13    3 C7   C10  N5
CONECT      N1     3 C12  H4   H5
CONECT      C14    4 C15  C19  H6   H7
CONECT      C15    4 N2   C14  C16  H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C14  C18  H15  H16
CONECT      C1     3 C2   C6   H17
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C1   C5   H20
CONECT      F1     1 C2
CONECT      H1     1 C8
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C4
CONECT      H20    1 C6
END   
HET    0CK             45
HETNAM     0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr
HETNAM   2 0CK imidin-2-amine
FORMUL      0CK    C19 H20 F1 N5

RESIDUE   0CL     11
CONECT      CL1    1 C2
CONECT      C2     4 CL1  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   CL5  H4   H4A
CONECT      CL5    1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
END   
HET    0CL             11
HETNAM     0CL 1,3-dichloropropane
FORMUL      0CL    C3 H6 Cl2

RESIDUE   0CM     21
CONECT      O12    2 P8   H1
CONECT      P8     4 O12  O13  O9   O7
CONECT      O13    1 P8
CONECT      O9     2 P8   H2
CONECT      O7     2 P8   P6
CONECT      P6     4 O7   O10  O11  O5
CONECT      O10    1 P6
CONECT      O11    2 P6   H3
CONECT      O5     2 P6   C4
CONECT      C4     4 O5   C3   H4   H5
CONECT      C3     2 C4   C2
CONECT      C2     2 C3   C1
CONECT      C1     4 C2   H6   H7   H8
CONECT      H1     1 O12
CONECT      H2     1 O9
CONECT      H3     1 O11
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
END   
HET    0CM             21
HETNAM     0CM but-2-yn-1-yl trihydrogen diphosphate
FORMUL      0CM    C4 H8 O7 P2

RESIDUE   0CN     21
CONECT      O15    2 P13  H1
CONECT      P13    4 O15  O14  O16  O29
CONECT      O14    1 P13
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O19  O18  O20
CONECT      O19    1 P17
CONECT      O18    2 P17  H2
CONECT      O20    2 P17  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    3 C28  C30  H6
CONECT      C30    2 C27  C13
CONECT      C13    3 C30  H10  H11
CONECT      H1     1 O15
CONECT      H2     1 O18
CONECT      H3     1 O20
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H10    1 C13
CONECT      H11    1 C13
END   
HET    0CN             21
HETNAM     0CN buta-2,3-dien-1-yl trihydrogen diphosphate
FORMUL      0CN    C4 H8 O7 P2

RESIDUE   0CO     76
CONECT      C5     3 C4   C10  C6
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C10  O1   H1
CONECT      C10    3 C5   C1   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10  H19 H19A
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  O21  C21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C28  C24  H23
CONECT      C28    4 C23  O21  H28 H28A
CONECT      O21    2 C20  C28
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  O25  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O25    2 C25 HO25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    0CO             76
HETNAM     0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl
HETNAM   2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di
HETNAM   3 0CO ol
FORMUL      0CO    C28 H44 O4

RESIDUE   0CP     47
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C16  C17  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C14
CONECT      N2     3 C17  C18  HN2
CONECT      O2     2 C3   C4
CONECT      C3     3 C2   O2   C11
CONECT      O3     1 C17
CONECT      C4     4 O2   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C6   C9   H10 H10A
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      C15    4 C12  C16  C18  H15
CONECT      C16    4 N1   C15  H16 H16A
CONECT      C17    3 N1   N2   O3
CONECT      C18    4 N2   C15  H18 H18A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    0CP             47
HETNAM     0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp
HETNAM   2 0CP henyl}tetrahydropyrimidin-2(1H)-one
FORMUL      0CP    C18 H24 N2 O3

RESIDUE   0CR    177
CONECT      N1     3 S1   HN1 HN1A
CONECT      N2     2 N3   C71
CONECT      N3     2 N2   N4
CONECT      C01    4 C02  C21  H01 H01A
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  O01
CONECT      C05    3 C04  C06  O02
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  O04
CONECT      C12    3 C11  C13  O05
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O07
CONECT      C19    3 C18  C20  O08
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C01  C16  C20
CONECT      C22    4 C23  C42  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O09
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  O03
CONECT      C33    3 C32  C34  O11
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C36
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  O06
CONECT      C40    3 C39  C41  O12
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C22  C37  C41
CONECT      C46    4 C47  O11  H46  H71
CONECT      C47    4 C46  O01  H47 H721
CONECT      C51    4 O03  H51 H51A H51B
CONECT      C52    4 C60  O12  H52  H73
CONECT      C56    4 O09  H56 H56A H56B
CONECT      C57    4 O07  C70  H57 H57A
CONECT      C58    4 O02  C71  H58 H58A
CONECT      C59    4 O06  H59 H59A H59B
CONECT      C60    4 C52  O04  H60  H74
CONECT      O01    2 C04  C47
CONECT      O02    2 C05  C58
CONECT      O03    2 C32  C51
CONECT      O04    2 C11  C60
CONECT      O05    2 C12  CT5
CONECT      O06    2 C39  C59
CONECT      O07    2 C18  C57
CONECT      O08    2 C19  CT3
CONECT      O09    2 C25  C56
CONECT      O10    2 C26  C70
CONECT      O11    2 C33  C46
CONECT      O12    2 C40  C52
CONECT      C61    3 C62  C67  S1
CONECT      C62    3 C61  C64  H62
CONECT      C64    3 C62  C65  H64
CONECT      C65    3 C64  C66  C68
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C61  C66  H67
CONECT      C68    4 C65  C69  H68 H68A
CONECT      C69    4 C68  N4   H69 H69A
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      S1     4 N1   C61  O13  O14
CONECT      C70    4 C57  O10  H70 H70A
CONECT      C71    3 N2   C58  C72
CONECT      C72    3 C71  N4   H72
CONECT      N4     3 N3   C69  C72
CONECT      CT5    4 O05  CN5  HT5 HT5A
CONECT      CN5    3 CT5  CN6  NN7
CONECT      CN6    3 CN5  NN9  HN6
CONECT      NN7    2 CN5  NN8
CONECT      NN8    2 NN7  NN9
CONECT      NN9    3 CN6  NN8  CI5
CONECT      CI5    4 NN9  CI6  HI5 HI5A
CONECT      CI6    4 CI5  CO5  HI6 HI6A
CONECT      CO5    3 CI6  O51  O52
CONECT      O51    2 CO5 HO51
CONECT      O52    1 CO5
CONECT      CO3    3 O31  O32  CI4
CONECT      O31    2 CO3 HO31
CONECT      O32    1 CO3
CONECT      CI3    4 CI4  NN6  HI3 HI3A
CONECT      CI4    4 CO3  CI3  HI4 HI4A
CONECT      NN4    2 NN5  CN3
CONECT      NN5    2 NN4  NN6
CONECT      NN6    3 CI3  NN5  CN4
CONECT      CT3    4 O08  CN3  HT3 HT3A
CONECT      CN3    3 NN4  CT3  CN4
CONECT      CN4    3 NN6  CN3  HN4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H72    1 C72
CONECT      HT5    1 CT5
CONECT     HT5A    1 CT5
CONECT      HN6    1 CN6
CONECT      HI5    1 CI5
CONECT     HI5A    1 CI5
CONECT      HI6    1 CI6
CONECT     HI6A    1 CI6
CONECT     HO51    1 O51
CONECT     HO31    1 O31
CONECT      HI3    1 CI3
CONECT     HI3A    1 CI3
CONECT      HI4    1 CI4
CONECT     HI4A    1 CI4
CONECT      HT3    1 CT3
CONECT     HT3A    1 CT3
CONECT      HN4    1 CN4
CONECT      H71    1 C46
CONECT     H721    1 C47
CONECT      H73    1 C52
CONECT      H74    1 C60
END   
HET    0CR            177
HETSYN     0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl
HETSYN   2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46
HETSYN   3 0CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3
HETSYN   4 0CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta
HETSYN   5 0CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4
HETSYN   6 0CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2
HETSYN   7 0CR ,3-triazole-4,1-diyl)}dipropanoic acid
HETNAM     0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b
HETNAM   2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr
HETNAM   3 0CR iazol-1-yl)propanoic acid]-cryptophane-A
FORMUL      0CR    C74 H74 N10 O18 S1

RESIDUE   0CS     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      SG     3 CB   OD1  OD2
CONECT      OD1    1 SG
CONECT      OD2    2 SG   OD3
CONECT      OD3    2 OD2  HD3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 OD3
CONECT      HXT    1 OXT
END   
HET    0CS             17
HETNAM     0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE
FORMUL      0CS    C3 H7 N1 O5 S1

RESIDUE   0CT     14
CONECT      NAF    3 CAH  NAE  H1
CONECT      CAH    3 NAF  CAC  CAI
CONECT      CAC    3 CAH  CAA  H2
CONECT      CAA    3 CAC  CAB  H3
CONECT      CAB    3 CAA  CAD  H4
CONECT      CAD    3 CAB  CAI  H5
CONECT      CAI    3 CAH  CAD  NAG
CONECT      NAG    2 CAI  NAE
CONECT      NAE    2 NAF  NAG
CONECT      H1     1 NAF
CONECT      H2     1 CAC
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAD
END   
HET    0CT             14
HETNAM     0CT 1H-benzotriazole
FORMUL      0CT    C6 H5 N3

RESIDUE   0CU     14
CONECT      CAK    3 NAG  CAJ  CAI
CONECT      NAG    3 CAK  NAE  H1
CONECT      NAE    2 NAG  NAF
CONECT      NAF    2 NAE  CAJ
CONECT      CAJ    3 CAK  NAF  CAD
CONECT      CAD    3 CAJ  CAH  H2
CONECT      CAH    3 CAD  CLA  CAC
CONECT      CLA    1 CAH
CONECT      CAC    3 CAH  CAI  H3
CONECT      CAI    3 CAK  CAC  CLB
CONECT      CLB    1 CAI
CONECT      H1     1 NAG
CONECT      H2     1 CAD
CONECT      H3     1 CAC
END   
HET    0CU             14
HETNAM     0CU 5,7-dichloro-1H-benzotriazole
FORMUL      0CU    C6 H3 Cl2 N3

RESIDUE   0CV     44
CONECT      C11    3 C8   C16  H11
CONECT      C20    3 C15  C16  H20
CONECT      C8     3 C11  C10  C7
CONECT      C9     3 C7   C13  C12
CONECT      C15    3 C20  C10  C23
CONECT      C10    3 C8   C15  N14
CONECT      C7     3 C8   C9   N1
CONECT      C16    3 C11  C20  O21
CONECT      C13    3 C9   C19  N18
CONECT      C12    3 C9   N17  N14
CONECT      C2     4 C3   N1   H21  H22
CONECT      C6     4 C5   N1   H62  H61
CONECT      C3     4 C2   N4   H32  H31
CONECT      C5     4 C6   N4   H51  H52
CONECT      C23    4 C15 H233 H232 H231
CONECT      C19    4 C13 H193 H191 H192
CONECT      C22    4 O21 H221 H223 H222
CONECT      N18    2 C13  N17
CONECT      N17    3 C12  N18  H17
CONECT      N14    2 C10  C12
CONECT      N1     3 C7   C2   C6
CONECT      N4     3 C3   C5   H1
CONECT      O21    2 C16  C22
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT      H17    1 N17
CONECT      H1     1 N4
END   
HET    0CV             44
HETNAM     0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3
HETNAM   2 0CV ,4-b]quinoline
FORMUL      0CV    C17 H21 N5 O1

RESIDUE   0CX     63
CONECT      O4     1 C15
CONECT      C15    3 O4   C16  C14
CONECT      C16    4 C15  C24  C17  H1
CONECT      C24    4 C16  H2   H3   H4
CONECT      C17    4 C16  O5   C18  H5
CONECT      O5     2 C17  H6
CONECT      C18    4 C17  C19  H7   H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C20    4 C19  C21  H11  H12
CONECT      C21    4 C20  C22  O1   H13
CONECT      C22    4 C21  C23  H14  H15
CONECT      C23    4 C22  H16  H17  H18
CONECT      O1     2 C21  C1
CONECT      C14    3 C15  C13  C3
CONECT      C13    3 C14  C12  H20
CONECT      C12    4 C13  C11  C4   H22
CONECT      C11    4 C12  C10  C7   H23
CONECT      C10    4 C11  C9   H24  H25
CONECT      C9     4 C10  C8   O2   H26
CONECT      C8     4 C9   C7   H27  H28
CONECT      O2     2 C9   H29
CONECT      C7     4 C11  C8   C6   H30
CONECT      C6     3 C7   C5   H31
CONECT      C5     3 C6   C4   H32
CONECT      C4     4 C12  C5   C3   H33
CONECT      C3     4 C14  C4   C2   H34
CONECT      C2     4 C3   C1   H35  H36
CONECT      C1     3 O1   C2   O3
CONECT      O3     1 C1
CONECT      H1     1 C16
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C17
CONECT      H6     1 O5
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H20    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C9
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 O2
CONECT      H30    1 C7
CONECT      H31    1 C6
CONECT      H32    1 C5
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C2
CONECT      H36    1 C2
END   
HET    0CX             63
HETNAM     0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy
HETNAM   2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b
HETNAM   3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7
HETNAM   4 0CX ,15-dione
FORMUL      0CX    C24 H34 O5

RESIDUE   0CZ     33
CONECT      CAM    3 CAI  CAS  H1
CONECT      CAI    3 CAM  CAQ  H2
CONECT      CAQ    3 CAI  OAA  CAJ
CONECT      OAA    2 CAQ  H3
CONECT      CAJ    3 CAQ  CAN  H4
CONECT      CAN    3 CAJ  CAS  H5
CONECT      CAS    3 CAM  CAN  CAW
CONECT      CAW    4 CAS  CAU  CAV  CAT
CONECT      CAU    4 CAW  FAD  FAE  FAC
CONECT      FAD    1 CAU
CONECT      FAE    1 CAU
CONECT      FAC    1 CAU
CONECT      CAV    4 CAW  FAG  FAH  FAF
CONECT      FAG    1 CAV
CONECT      FAH    1 CAV
CONECT      FAF    1 CAV
CONECT      CAT    3 CAW  CAO  CAP
CONECT      CAO    3 CAT  CAK  H6
CONECT      CAK    3 CAO  CAR  H7
CONECT      CAR    3 CAK  OAB  CAL
CONECT      OAB    2 CAR  H8
CONECT      CAL    3 CAR  CAP  H9
CONECT      CAP    3 CAT  CAL  H10
CONECT      H1     1 CAM
CONECT      H2     1 CAI
CONECT      H3     1 OAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 CAK
CONECT      H8     1 OAB
CONECT      H9     1 CAL
CONECT      H10    1 CAP
END   
HET    0CZ             33
HETSYN     0CZ BISPHENOL AF
HETNAM     0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
FORMUL      0CZ    C15 H10 F6 O2

RESIDUE   0D1     28
CONECT      CAI    3 CAE  CAQ  H1
CONECT      CAE    3 CAI  CAO  H2
CONECT      CAO    3 CAE  OAA  CAF
CONECT      OAA    2 CAO  H3
CONECT      CAF    3 CAO  CAJ  H4
CONECT      CAJ    3 CAF  CAQ  H5
CONECT      CAQ    3 CAI  CAJ  CAN
CONECT      CAN    3 CAQ  CAM  CAR
CONECT      CAM    3 CAN  CLD  CLC
CONECT      CLD    1 CAM
CONECT      CLC    1 CAM
CONECT      CAR    3 CAN  CAK  CAL
CONECT      CAK    3 CAR  CAG  H6
CONECT      CAG    3 CAK  CAP  H7
CONECT      CAP    3 CAG  OAB  CAH
CONECT      OAB    2 CAP  H8
CONECT      CAH    3 CAP  CAL  H9
CONECT      CAL    3 CAR  CAH  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 OAA
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAG
CONECT      H8     1 OAB
CONECT      H9     1 CAH
CONECT      H10    1 CAL
END   
HET    0D1             28
HETNAM     0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
FORMUL      0D1    C14 H10 Cl2 O2

RESIDUE   0D2     40
CONECT      O20    1 C19
CONECT      C19    3 O20  N16  C18
CONECT      N16    3 C19  C15  H1
CONECT      C18    4 C19  N17  C21  C5
CONECT      N17    3 C18  C15  H2
CONECT      C15    3 N16  N17  O14
CONECT      O14    1 C15
CONECT      C21    3 C18  C26  C22
CONECT      C26    3 C21  C25  H3
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C21  C23  H7
CONECT      C5     4 C18  N4   C1   C6
CONECT      N4     3 C5   C3   H8
CONECT      C3     3 N4   O13  N2
CONECT      O13    1 C3
CONECT      C1     3 C5   O12  N2
CONECT      O12    1 C1
CONECT      N2     3 C3   C1   H9
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C6   C10  H14
CONECT      H1     1 N16
CONECT      H2     1 N17
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 N4
CONECT      H9     1 N2
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
END   
HET    0D2             40
HETNAM     0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t
HETNAM   2 0D2 etrone
FORMUL      0D2    C18 H14 N4 O4

RESIDUE   0D3     43
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C'   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     4 C2   S'   H'1  H'2
CONECT      S'     2 C'   HS'
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C4   HA2  HA3
CONECT      C4     3 CA1  O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   HN1  HN2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      HS'    1 S'
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      HN1    1 N2
CONECT      HN2    1 N2
END   
HET    0D3             43
HETNAM     0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami
HETNAM   2 0D3 de
FORMUL      0D3    C15 H21 N3 O3 S1

RESIDUE   0D6     77
CONECT      N1     3 C1   C2   C6
CONECT      C1     3 N1   O1   N
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C11    4 C21  S1   H11  H12
CONECT      C21    4 C11  C31 H211 H221
CONECT      C31    4 C21  N2   C4   H3
CONECT      N2     3 C    C31  HN2
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C1' H511 H521
CONECT      C1'    3 C51  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C12    3 C22  C61  H1
CONECT      C22    3 C12  C32  H2
CONECT      C32    3 C22  C41  H33
CONECT      C41    3 C32  S1   C52
CONECT      S1     4 C11  C41  O11  O2
CONECT      O11    1 S1
CONECT      O2     1 S1
CONECT      C52    3 C41  C61  H5
CONECT      C61    3 C12  C52  H6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H3     1 C31
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C12
CONECT      H2     1 C22
CONECT      H33    1 C32
CONECT      H5     1 C52
CONECT      H6     1 C61
END   
HET    0D6             77
HETSYN     0D6 APC3328
HETNAM     0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2
HETNAM   2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide
FORMUL      0D6    C28 H40 N4 O4 S1

RESIDUE   0D8     14
CONECT      OH     2 C8   H2
CONECT      N3     3 CA3  H3   H1
CONECT      CA3    4 N3   C7  HA21  HA3
CONECT      C7     4 CA3  C8   H89  H99
CONECT      C8     4 OH   C7   H14  H24
CONECT      H3     1 N3
CONECT     HA21    1 CA3
CONECT      HA3    1 CA3
CONECT      H14    1 C8
CONECT      H24    1 C8
CONECT      H89    1 C7
CONECT      H99    1 C7
CONECT      H2     1 OH
CONECT      H1     1 N3
END   
HET    0D8             14
HETNAM     0D8 3-aminopropan-1-ol
FORMUL      0D8    C3 H9 N1 O1

RESIDUE   0DB     67
CONECT      CA     4 CB1  CB2  CH2  HA1
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      CH2    4 CA   CA1 HH21 HH22
CONECT      CA1    4 CH2 CB11 CB21  C
CONECT     CB11    4 CA1  CG1 HB13 HB14
CONECT     CB21    4 CA1  CG2 HB21 HB22
CONECT      CG1    4CB11  CG2 HG11 HG12
CONECT      CG2    4CB21  CG1 HG21 HG22
CONECT      C      3 CA1  O    N
CONECT      O      1 C
CONECT      N      3 C    CA2  H
CONECT      CA2    4 N    C1   CB   HA
CONECT      C1     3 CA2  O1   OXT
CONECT      O1     1 C1
CONECT      CB     4 CA2  CG3  HB2  HB3
CONECT      CG3    3 CB   CD1  CD2
CONECT      CD1    3 CG3  NE1  HD1
CONECT      CD2    3 CG3 CE21  CE3
CONECT      NE1    3 CD1 CE21 HE11
CONECT     CE21    3 CD2  NE1 CZ21
CONECT      CE3    3 CD2  CZ3  HE3
CONECT     CZ21    3CE21 CH21 HZ21
CONECT      CZ3    3 CE3 CH21  HZ3
CONECT     CH21    3CZ21  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      HA1    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HB13    1CB11
CONECT     HB14    1CB11
CONECT     HB21    1CB21
CONECT     HB22    1CB21
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      H      1 N
CONECT      HA     1 CA2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT     HE11    1 NE1
CONECT      HE3    1 CE3
CONECT     HZ21    1CZ21
CONECT      HZ3    1 CZ3
CONECT      HH2    1CH21
CONECT      HXT    1 OXT
END   
HET    0DB             67
HETSYN     0DB CCT
HETNAM     0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony
HETNAM   2 0DB l)-L-tryptophan
FORMUL      0DB    C28 H32 N2 O5

RESIDUE   0DC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0DC             34
HETNAM     0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      0DC    C9 H14 N3 O7 P1

RESIDUE   0DF     28
CONECT      O1     1 C3
CONECT      C3     3 O1   N1   N2
CONECT      N1     3 C3   C7   C2
CONECT      C7     4 N1   H1   H2   H3
CONECT      C2     3 N1   C6   C1
CONECT      C6     3 C2   C5   H4
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   N3   H5
CONECT      N3     2 C4   C1
CONECT      C1     3 C2   N3   N2
CONECT      N2     3 C3   C1   H6
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C4
CONECT      H6     1 N2
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C9
END   
HET    0DF             28
HETNAM     0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-
HETNAM   2 0DF 2-one
FORMUL      0DF    C13 H11 N3 O1

RESIDUE   0DG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    0DG             37
HETNAM     0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      0DG    C10 H14 N5 O7 P1

RESIDUE   0DI     48
CONECT      C1     4 N1   C2   H1   H1A
CONECT      F1     1 C19
CONECT      N1     3 C1   C4   C14
CONECT      O1     1 C5
CONECT      CL1    1 C10
CONECT      C2     4 C1   N2   H2   H2A
CONECT      F2     1 C16
CONECT      N2     3 C2   C3   C5
CONECT      O2     1 C14
CONECT      C3     4 N2   C4   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      C5     3 O1   N2   C6
CONECT      C6     4 N3   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 N1   O2   C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 F2   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 F1   C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    0DI             48
HETNAM     0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo
HETNAM   2 0DI yl)piperazin-1-yl]propan-1-one
FORMUL      0DI    C20 H20 Cl1 F2 N3 O2

RESIDUE   0DJ     32
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   N6   N9
CONECT      N6     2 C1   C5
CONECT      N7     3 C4   C8   C10
CONECT      C8     3 N7   N9   O11
CONECT      N9     3 C5   C8   H3
CONECT      C10    4 N7   H4   H5   H6
CONECT      O11    1 C8
CONECT      C12    3 C2   C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H10
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N9
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 N20
CONECT      H12    1 N20
END   
HET    0DJ             32
HETNAM     0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-
HETNAM   2 0DJ 6-yl)benzamide
FORMUL      0DJ    C14 H12 N4 O2

RESIDUE   0DN     30
CONECT      O4     1 C6
CONECT      C6     3 O4   N2   N1
CONECT      N2     3 C6   C7   H1
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H2   H3   H4
CONECT      C9     3 C8   N1   H5
CONECT      N1     3 C6   C9   C4
CONECT      C4     4 N1   C3   O1   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 C3   O2   C1   H9
CONECT      O2     2 C2   H10
CONECT      O1     2 C4   C1
CONECT      C1     4 C2   O1   C5   H11
CONECT      C5     4 C1   F1   H12  H13
CONECT      F1     1 C5
CONECT      H1     1 N2
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C5
END   
HET    0DN             30
HETNAM     0DN 5'-deoxy-5'-fluorothymidine
FORMUL      0DN    C10 H13 F1 N2 O4

RESIDUE   0DO     92
CONECT      C1     3 C2   O1   N
CONECT      C2     4 C1   O1'  H21  H22
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CM2
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  CM6
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      O1     1 C1
CONECT      O1'    2 C2   C1'
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  CM   HC
CONECT      OXT    2 C    HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    N1   HM2  HM3
CONECT      N1     3 CM   C21  C6
CONECT      C21    4 N1   C3   C7   H2
CONECT      C3     4 C21  C4   H31  H32
CONECT      C4     4 C3   C5   S    H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     3 C21  O    N2
CONECT      O      1 C7
CONECT      N11    2 C22  C61
CONECT      C22    3 N11  C31  H23
CONECT      C31    3 C22  C41  H3
CONECT      C41    3 C31  C51  S
CONECT      C51    3 C41  C61  H5
CONECT      C61    3 N11  C51  H6
CONECT      S      4 C4   C41  O1S  O2S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N2     3 C7  C1'1  HN
CONECT     C1'1    4 N2  C2'1 C3'1 C4'1
CONECT     C2'1    4C1'1 H2'1 H2'2 H2'3
CONECT     C3'1    4C1'1 H3'1 H3'2 H3'3
CONECT     C4'1    4C1'1 H4'1 H4'2 H4'3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H23    1 C22
CONECT      H3     1 C31
CONECT      H5     1 C51
CONECT      H6     1 C61
CONECT      HN     1 N2
CONECT     H2'1    1C2'1
CONECT     H2'2    1C2'1
CONECT     H2'3    1C2'1
CONECT     H3'1    1C3'1
CONECT     H3'2    1C3'1
CONECT     H3'3    1C3'1
CONECT     H4'1    1C4'1
CONECT     H4'2    1C4'1
CONECT     H4'3    1C4'1
END   
HET    0DO             92
HETNAM     0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox
HETNAM   2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y
HETNAM   3 0DO lsulfonyl)piperidine-2-carboxamide
FORMUL      0DO    C35 H46 N4 O6 S1

RESIDUE   0DQ     19
CONECT      N25    3 C26  H25  H2
CONECT      C26    3 N25  C27  S30
CONECT      C27    3 C26  N28  C31
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  S30
CONECT      S30    2 C26  N29
CONECT      C31    3 C27  C32  C36
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C34  C36  H29
CONECT      C36    3 C31  C35  H30
CONECT      H25    1 N25
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H2     1 N25
END   
HET    0DQ             19
HETNAM     0DQ 4-phenyl-1,2,3-thiadiazol-5-amine
FORMUL      0DQ    C8 H7 N3 S1

RESIDUE   0DS     68
CONECT      C11    4 C21  C2   H12  H13
CONECT      C21    3 C11  O21  N3
CONECT      O21    1 C21
CONECT      N3     3 C21  O3   HN
CONECT      O3     2 N3   HO
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C11  C1   C3   H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C6   CB1  HA1
CONECT      C6     3 CA1  O2   N2
CONECT      O2     1 C6
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N2     3 C6   HN1  HN2
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      HN     1 N3
CONECT      HO     1 O3
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N2
CONECT      HN2    1 N2
END   
HET    0DS             68
HETSYN     0DS ICI U24522
HETNAM     0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano
HETNAM   2 0DS yl}-L-leucyl-L-phenylalaninamide
FORMUL      0DS    C23 H36 N4 O5

RESIDUE   0DT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    0DT             36
HETNAM     0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE 
FORMUL      0DT    C10 H15 N2 O8 P1

RESIDUE   0DU     54
CONECT      C10    3 C09  C11  C31
CONECT      C13    3 C12  C14  C30
CONECT      C15    4 C14  N16  C27  H15
CONECT      C17    3 N16  O18  C19
CONECT      C20    3 C22  C19  CL1
CONECT      C22    3 C20  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  N34
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C09
CONECT      C05    4 C04  F06  F07  F08
CONECT      F06    1 C05
CONECT      F07    1 C05
CONECT      F08    1 C05
CONECT      C09    3 C10  C04  C32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    4 C13  C15  H14 H14A
CONECT      N16    3 C15  C17 HN16
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  C25
CONECT      CL1    1 C20
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C19  CL2
CONECT      CL2    1 C25
CONECT      C27    3 C15  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT      C30    3 C13  C31  H30
CONECT      C31    3 C10  C30  H31
CONECT      C32    3 C09  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C02  C32  C35
CONECT      C35    4 N34  H35 H35A H35B
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    0DU             54
HETNAM     0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu
HETNAM   2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
FORMUL      0DU    C24 H19 Cl2 F3 N2 O4

RESIDUE   0DV     76
CONECT      CAQ    4 CAP  H1   H2   H3
CONECT      CAP    4 CAQ  CAR  CAN  H4
CONECT      CAR    4 CAP  H5   H6   H7
CONECT      CAN    3 CAP  CAF  CAM
CONECT      CAF    3 CAN  CAE  CAG
CONECT      CAM    4 CAN  CAL  H8   H9
CONECT      CAL    4 CAM  CAE  H10  H11
CONECT      CAE    4 CAF  CAL  CAO  CAD
CONECT      CAO    4 CAE  H12  H13  H14
CONECT      CAD    3 CAE  CAC  H15
CONECT      CAC    3 CAD  CAK  CAB
CONECT      CAK    4 CAC  CAV  CAJ  H16
CONECT      CAV    4 CAK  OBH  H17  H18
CONECT      OBH    2 CAV  H19
CONECT      CAJ    4 CAK  CAI  H20  H21
CONECT      CAI    4 CAJ  CAB  H22  H23
CONECT      CAB    4 CAC  CAI  CAA  H24
CONECT      CAA    4 CAB  CAS  CAH  H25
CONECT      CAS    4 CAA  H26  H27  H28
CONECT      CAH    4 CAA  OAU  CAG  H29
CONECT      OAU    2 CAH  H30
CONECT      CAG    4 CAF  CAH  O1   H31
CONECT      O1     2 CAG  C1
CONECT      C1     4 O1   O5   C2   H32
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H33
CONECT      C6     4 C5   O6   H34  H35
CONECT      O6     2 C6   H36
CONECT      C4     4 C5   O4   C3   H37
CONECT      O4     2 C4   H38
CONECT      C3     4 C4   O3   C2   H39
CONECT      O3     2 C3   H40
CONECT      C2     4 C1   C3   O2   H41
CONECT      O2     2 C2   H42
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAP
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAR
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAD
CONECT      H16    1 CAK
CONECT      H17    1 CAV
CONECT      H18    1 CAV
CONECT      H19    1 OBH
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAI
CONECT      H23    1 CAI
CONECT      H24    1 CAB
CONECT      H25    1 CAA
CONECT      H26    1 CAS
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H29    1 CAH
CONECT      H30    1 OAU
CONECT      H31    1 CAG
CONECT      H32    1 C1
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H35    1 C6
CONECT      H36    1 O6
CONECT      H37    1 C4
CONECT      H38    1 O4
CONECT      H39    1 C3
CONECT      H40    1 O3
CONECT      H41    1 C2
CONECT      H42    1 O2
END   
HET    0DV             76
HETSYN     0DV Fusicoccin H
HETNAM     0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)-
HETNAM   2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d
HETNAM   3 0DV ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-gulopy
HETNAM   4 0DV ranoside
FORMUL      0DV    C26 H42 O8

RESIDUE   0DX    126
CONECT      CAA    4 NCA  HAA HAAA HAAB
CONECT      CAB    4 NCB  HAB HABA HABB
CONECT      OAE    1 CBQ
CONECT      OAF    1 CBR
CONECT      OAG    1 CBS
CONECT      OAH    1 CBT
CONECT      CAI    3 CBP  CBU  HAI
CONECT      CAJ    3 CBO  CBV  HAJ
CONECT      CAK    4 CAO  CAQ  HAK HAKA
CONECT      CAL    4 CAP  CAR  HAL HALA
CONECT      CAM    4 CAS  CBK  HAM HAMA
CONECT      CAN    4 CAT  CBL  HAN HANA
CONECT      CAO    4 CAK  NBM  HAO HAOA
CONECT      CAP    4 CAL  NBN  HAP HAPA
CONECT      CAQ    4 CAK  NCE  HAQ HAQA
CONECT      CAR    4 CAL  NCF  HAR HARA
CONECT      CAS    4 CAM  NCG  HAS HASA
CONECT      CAT    4 CAN  NCH  HAT HATA
CONECT      CAU    4 CBC  NCA  HAU HAUA
CONECT      CAV    4 CBD  NCA  HAV HAVA
CONECT      CAW    4 CBE  NCB  HAW HAWA
CONECT      CAX    4 CBF  NCB  HAX HAXA
CONECT      CAY    4 CBG  OCC  HAY HAYA
CONECT      CAZ    4 CBH  OCC  HAZ HAZA
CONECT      CBA    4 CBI  OCD  HBA HBAA
CONECT      CBB    4 CBJ  OCD  HBB HBBA
CONECT      CBC    4 CAU  NCE  HBC HBCA
CONECT      CBD    4 CAV  NCE  HBD HBDA
CONECT      CBE    4 CAW  NCF  HBE HBEA
CONECT      CBF    4 CAX  NCF  HBF HBFA
CONECT      CBG    4 CAY  NCG  HBG HBGA
CONECT      CBH    4 CAZ  NCG  HBH HBHA
CONECT      CBI    4 CBA  NCH  HBI HBIA
CONECT      CBJ    4 CBB  NCH  HBJ HBJA
CONECT      CBK    4 CAM  NCI  HBK HBKA
CONECT      CBL    4 CAN  NCJ  HBL HBLA
CONECT      NBM    3 CAO  CBO HNBM
CONECT      NBN    3 CAP  CBP HNBN
CONECT      CBO    3 CAJ  NBM  CBW
CONECT      CBP    3 CAI  NBN  CBX
CONECT      CBQ    3 OAE  CBU  NCI
CONECT      CBR    3 OAF  CBV  NCJ
CONECT      CBS    3 OAG  CBW  NCI
CONECT      CBT    3 OAH  CBX  NCJ
CONECT      CBU    3 CAI  CBQ  CBY
CONECT      CBV    3 CAJ  CBR  CBZ
CONECT      CBW    3 CBO  CBS  CBY
CONECT      CBX    3 CBP  CBT  CBZ
CONECT      CBY    3 CBU  CBW  CBZ
CONECT      CBZ    3 CBV  CBX  CBY
CONECT      NCA    3 CAA  CAU  CAV
CONECT      NCB    3 CAB  CAW  CAX
CONECT      OCC    2 CAY  CAZ
CONECT      OCD    2 CBA  CBB
CONECT      NCE    3 CAQ  CBC  CBD
CONECT      NCF    3 CAR  CBE  CBF
CONECT      NCG    3 CAS  CBG  CBH
CONECT      NCH    3 CAT  CBI  CBJ
CONECT      NCI    3 CBK  CBQ  CBS
CONECT      NCJ    3 CBL  CBR  CBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBM    1 NBM
CONECT     HNBN    1 NBN
END   
HET    0DX            126
HETNAM     0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi
HETNAM   2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin
HETNAM   3 0DX e-1,3,6,8(2H,7H)-tetrone
FORMUL      0DX    C44 H66 N10 O6

RESIDUE   0DY     55
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  OD1  ND2
CONECT      OD1    1 CG1
CONECT      ND2    3 CG1 HD24 HD25
CONECT      N2     3 C2   CB2  HN1
CONECT      CB2    4 N2   CG2 HB11 HB22
CONECT      CG2    3 CB2 CD11 CD21
CONECT     CD11    3 CG2  CE1 HD14
CONECT      CE1    3CD11  CZ  HC11
CONECT     CD21    3 CG2  CE2 HC21
CONECT      CE2    3CD21  CZ   NE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT      NE2    3 CE2 HE21 HE22
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD24    1 ND2
CONECT     HD25    1 ND2
CONECT      HN1    1 N2
CONECT     HB11    1 CB2
CONECT     HB22    1 CB2
CONECT     HD14    1CD11
CONECT     HC11    1 CE1
CONECT     HC21    1CD21
CONECT     HCZ1    1 CZ
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    0DY             55
HETSYN     0DY HONH-iBM-Asn-NHBn(m-NH2)
HETNAM     0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-
HETNAM   2 0DY methylpentanoyl]-L-aspartamide
FORMUL      0DY    C18 H27 N5 O5

RESIDUE   0E5     23
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   C19  O3
CONECT      C4     4 C3   H6   H7   H8
CONECT      N1     3 C19  H30  H10
CONECT      C19    4 C3   N1   C20  H31
CONECT      C20    3 C19  O6   OXT
CONECT      O6     1 C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H30    1 N1
CONECT      H31    1 C19
CONECT      OXT    2 C20  HXT
CONECT      HXT    1 OXT
CONECT      H10    1 N1
CONECT      O3     2 C3   H9
CONECT      H9     1 O3
END   
HET    0E5             23
HETNAM     0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid
FORMUL      0E5    C6 H13 N1 O3

RESIDUE   0E6     69
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C21    3 O21  C31  C11
CONECT      O21    1 C21
CONECT      C31    4 C21  N3   C41  H3
CONECT      N3     3 C    C31 HN32
CONECT      C41    4 C31  O'  H411  H42
CONECT      O'     2 C41  C'
CONECT      C'     4 O'   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    4 C21  CL   H11  H12
CONECT      CL     1 C11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H3     1 C31
CONECT     HN32    1 N3
CONECT     H411    1 C41
CONECT      H42    1 C41
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 C11
CONECT      H12    1 C11
END   
HET    0E6             69
HETSYN     0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone
HETNAM     0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(
HETNAM   2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]
HETNAM   3 0E6 amino}methaniminium
FORMUL      0E6    C25 H33 Cl1 N5 O5 1+

RESIDUE   0E7     78
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     4 CB   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB1  HA
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG  HB21  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2  CG2  OG1  HB
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT      OG1    2 CB2  HG1
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN2
CONECT      CA3    4 N2   C3   CB3  HA4
CONECT      C3     3 CA3  O3   OXT
CONECT      CB3    4 CA3  CG1 HBC1 HBC2
CONECT      CG1    3 CB3 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD12
CONECT     CD21    3 CG1 CE21 HD22
CONECT     CE11    3CD11  CZ2 HE11
CONECT     CE21    3CD21  CZ2 HE21
CONECT      CZ2    3CE11 CE21  HZ1
CONECT      O3     1 C3
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C3   CM
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB     1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HN2    1 N2
CONECT      HA4    1 CA3
CONECT     HBC1    1 CB3
CONECT     HBC2    1 CB3
CONECT     HD12    1CD11
CONECT     HD22    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    0E7             78
HETSYN     0E7 BMS-183507
HETNAM     0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a
HETNAM   2 0E7 llothreonyl-L-phenylalaninate
FORMUL      0E7    C28 H38 N6 O6

RESIDUE   0E8     84
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C4     4 O    CA   C21  HC
CONECT      O      2 C4   HO
CONECT      CA     4 C4   N    CB   HA
CONECT      N      3 C    CA   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C21  C31  HN1
CONECT      C21    4 C4   N1  H221 H231
CONECT      C31    4 N1   C5  H321 H331
CONECT      C5     4 C31  O3   CA1  HC1
CONECT      O3     2 C5   HO1
CONECT      CA1    4 C5   N2   CB1  HA1
CONECT      N2     3 CA1  C6   H1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      O11    1 C6
CONECT      C6     3 N2   O11  O21
CONECT      O21    2 C6   CT1
CONECT      CT1    4 O21  C11  C22  C32
CONECT      C11    4 CT1 H111 H121 H131
CONECT      C22    4 CT1 H211 H222 H232
CONECT      C32    4 CT1 H311 H322 H332
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HC     1 C4
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N1
CONECT     H221    1 C21
CONECT     H231    1 C21
CONECT     H321    1 C31
CONECT     H331    1 C31
CONECT      HC1    1 C5
CONECT      HO1    1 O3
CONECT      HA1    1 CA1
CONECT      H1     1 N2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT     H111    1 C11
CONECT     H121    1 C11
CONECT     H131    1 C11
CONECT     H211    1 C22
CONECT     H222    1 C22
CONECT     H232    1 C22
CONECT     H311    1 C32
CONECT     H322    1 C32
CONECT     H332    1 C32
END   
HET    0E8             84
HETSYN     0E8 BMS-182193
HETNAM     0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan
HETNAM   2 0E8 e-4,2-diyl]}biscarbamate
FORMUL      0E8    C30 H45 N3 O6

RESIDUE   0E9    106
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C11    4 C21  C1A  H11  H12
CONECT      C21    4 C11  N2   C31  H2
CONECT      N2     3 C    C21 HN22
CONECT      C31    4 C21  O3   C41  H3
CONECT      O3     2 C31  HO3
CONECT      C41    4 C31  N4   C51  H4
CONECT      N4     3 C41  C9  HN42
CONECT      C51    4 C41  C1B H511  H52
CONECT      C1A    3 C11  C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1B    3 C51  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N1     3 CA1  C12  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 N4   CA1  O4
CONECT      O4     1 C9
CONECT      CB1    4 CA1 CG11 CG21  HB1
CONECT     CG11    4 CB1 HG14 HG15 HG16
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      C12    3 N1   O11  O21
CONECT      O11    1 C12
CONECT      O21    2 C12  C22
CONECT      C22    4 O21  C32 H211 H221
CONECT      C32    3 C22  C42  C81
CONECT      C42    3 C32  C52 H411
CONECT      C52    3 C42  C61 H512
CONECT      C61    3 C52  C71 H611
CONECT      C71    3 C61  C81 H711
CONECT      C81    3 C32  C71 H811
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H2     1 C21
CONECT     HN22    1 N2
CONECT      H3     1 C31
CONECT      HO3    1 O3
CONECT      H4     1 C41
CONECT     HN42    1 N4
CONECT     H511    1 C51
CONECT      H52    1 C51
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     H211    1 C22
CONECT     H221    1 C22
CONECT     H411    1 C42
CONECT     H512    1 C52
CONECT     H611    1 C61
CONECT     H711    1 C71
CONECT     H811    1 C81
END   
HET    0E9            106
HETSYN     0E9 A-74704
HETNAM     0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-
HETNAM   2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria
HETNAM   3 0E9 zatridec-1-yl]carbamate
FORMUL      0E9    C43 H52 N4 O7

RESIDUE   0EA     29
CONECT      O1     2 C5   H2
CONECT      C5     3 O1   C6   C7
CONECT      C6     3 C5   C10  H9
CONECT      C7     3 C5   O5   C8
CONECT      O5     2 C7   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C6   C9   C11
CONECT      C11    4 C10  O8   C12  H13
CONECT      O8     2 C11  H14
CONECT      C12    4 C11  N6   C14  H15
CONECT      N6     3 C12  C13  H16
CONECT      C13    4 N6   H18  H19  H20
CONECT      C14    3 C12  O3   OXT
CONECT      O3     1 C14
CONECT      H9     1 C6
CONECT      H10    1 O5
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C11
CONECT      H14    1 O8
CONECT      H15    1 C12
CONECT      H16    1 N6
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H2     1 O1
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    0EA             29
HETNAM     0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine
FORMUL      0EA    C10 H13 N1 O5

RESIDUE   0EC     40
CONECT      C1     3 N2   N6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   N5   N6
CONECT      N5     3 C5   HN5 HN5A
CONECT      N6     2 C1   C5
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   C8A
CONECT      C9     3 C8   O9   C10
CONECT      O9     2 C9   C9A
CONECT      C10    3 C4   C9   H10
CONECT      N11    3 C1   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C8A    4 O8   H8A H8AA H8AB
CONECT      C9A    4 O9   H9A H9AA H9AB
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     HN5A    1 N5
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT      H9A    1 C9A
CONECT     H9AA    1 C9A
CONECT     H9AB    1 C9A
END   
HET    0EC             40
HETNAM     0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
FORMUL      0EC    C14 H19 N5 O2

RESIDUE   0ED     92
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   N1   HG1
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 CG   CA1  H1
CONECT      CA1    4 N1   C    CB1  HA
CONECT      C      3 CA1  O    N2
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C    CA2  H2
CONECT      CA2    4 N2   C9   CB2  HA3
CONECT      C9     3 CA2  O3   N2'
CONECT      O3     1 C9
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    3 CB2 CD11 CD21
CONECT     CD11    3 CG2  CE1  HD1
CONECT     CD21    3 CG2  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O11    2 C21  C61
CONECT      C21    4 O11  C31 H211 H221
CONECT      C31    4 C21  N4   H31  H32
CONECT      N4     3 C31  C51  C1'
CONECT      C51    4 N4   C61 H511  H52
CONECT      C61    4 O11  C51 H611  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C9   C2' HN21
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA     1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H2     1 N2
CONECT      HA3    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT     H511    1 C51
CONECT      H52    1 C51
CONECT     H611    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
END   
HET    0ED             92
HETNAM     0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]
HETNAM   2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
FORMUL      0ED    C33 H47 N5 O7

RESIDUE   0EF     64
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG  HB21 HB31
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  H1
CONECT      CA2    4 N2   CB2  NHO  HA2
CONECT      CB2    4 CA2  CG1 HB22 HB32
CONECT      CG1    3 CB2  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NHO    3 CA2  C6   HN
CONECT      C6     3 NHO  O4   OXT
CONECT      O4     1 C6
CONECT      OXT    2 C6   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 NHO
CONECT      HXT    1 OXT
END   
HET    0EF             64
HETSYN     0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE
HETSYN   2 0EF NZOYL HYDROXYLAMINE
HETNAM     0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin
HETNAM   2 0EF o)-2-phenylethyl]-L-prolinamide
FORMUL      0EF    C22 H32 N4 O6

RESIDUE   0EG     59
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG  HB21 HB31
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG1  CG2  HB
CONECT      CG1    4 CB2 HG11 HG12 HG13
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT      B      3 CA2  O11  O21
CONECT      O11    2 B    HO1
CONECT      O21    2 B    HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O11
CONECT      HO2    1 O21
END   
HET    0EG             59
HETSYN     0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid
HETNAM     0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo
HETNAM   2 0EG ranyl)-2-methylpropyl]-L-prolinamide
FORMUL      0EG    C17 H32 B1 N3 O6

RESIDUE   0EH     34
CONECT      OAD    1 CAE
CONECT      CAE    3 OAD  CAF  O1
CONECT      CAF    4 CAE  CAA  CAB  NAC
CONECT      CAA    4 CAF  H2   H3   H4
CONECT      CAB    4 CAF  CAO  H5   H6
CONECT      NAC    3 CAF  H7   H8
CONECT      CAO    4 CAB  CAP  H10  H11
CONECT      CAP    4 CAO  CAQ  H12  H13
CONECT      CAQ    4 CAP  CAR  H14  H15
CONECT      CAR    4 CAQ  CAS  H16  H17
CONECT      CAS    4 CAR  CAT  H18  H19
CONECT      CAT    4 CAS  H20  H21  H22
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      O1     2 CAE  H1
CONECT      H1     1 O1
END   
HET    0EH             34
HETNAM     0EH (2R)-2-amino-2-methylnonanoic acid
FORMUL      0EH    C10 H21 N1 O2

RESIDUE   0EJ     59
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   PA1
CONECT      O12    2 C2   PA2
CONECT      O13    2 C3   PA3
CONECT      O14    2 C4   PA4
CONECT      O15    2 C5   CA5
CONECT      O16    2 C6   PA6
CONECT      O21    2 PA1 HO21
CONECT      O22    2 PA2 HO22
CONECT      O23    2 PA3 HO23
CONECT      O24    2 PA4 HO24
CONECT      O25    1 CA5
CONECT      O26    2 PA6 HO26
CONECT      O31    2 PA1 HO31
CONECT      O32    1 PA2
CONECT      O33    1 PA3
CONECT      O34    1 PA4
CONECT      O36    2 PA6 HO36
CONECT      O41    1 PA1
CONECT      O42    2 PA2 HO42
CONECT      O43    2 PA3 HO43
CONECT      O44    2 PA4 HO44
CONECT      O45    2 PB5 HO45
CONECT      O46    1 PA6
CONECT      O55    2 PB5 HO55
CONECT      O65    1 PB5
CONECT      PA1    4 O11  O21  O31  O41
CONECT      PA2    4 O12  O22  O32  O42
CONECT      PA3    4 O13  O23  O33  O43
CONECT      PA4    4 O14  O24  O34  O44
CONECT      CA5    3 O15  O25  CB5
CONECT      PA6    4 O16  O26  O36  O46
CONECT      CB5    4 CA5  PB5  HB5 HB5A
CONECT      PB5    4 O45  O55  O65  CB5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO21    1 O21
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO24    1 O24
xxCONECT     HO26    1 O26
xxCONECT     HO31    1 O31
xxCONECT     HO36    1 O36
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO44    1 O44
xxCONECT     HO45    1 O45
xxCONECT     HO55    1 O55
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
END   
HET    0EJ             59
HETNAM     0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp
HETNAM   2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid
FORMUL      0EJ    C8 H20 O25 P6

RESIDUE   0EK    145
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N11  HM1  HM2
CONECT      N11    3 CM  CB21  C6
CONECT     CB21    4 N11 CG21 HB23 HB24
CONECT     CG21    4CB21  CD3  CD4  HG2
CONECT      CD3    4CG21 HD31 HD32 HD33
CONECT      CD4    4CG21 HD41 HD42 HD43
CONECT      C6     3 N11  O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O5   N4
CONECT      O5     1 C7
CONECT      CB3    4 CA3  CG3 HB25 HB33
CONECT      CG3    4 CB3  CD  HG21  HG3
CONECT      CD     4 CG3  CE  HD24  HD3
CONECT      CE     4 CD   NZ  HE24  HE3
CONECT      NZ     4 CE   HZ1 HZ21 HZ31
CONECT      N4     3 C7   CA4  H4
CONECT      CA4    4 N4   C8   CB4  HA4
CONECT      C8     3 CA4  O6   OXT
CONECT      O6     1 C8
CONECT      CB4    4 CA4  CG4 HB26 HB34
CONECT      CG4    3 CB4 CD12 CD23
CONECT     CD12    3 CG4 CE13 HD14
CONECT     CD23    3 CG4 CE22 HD25
CONECT     CE13    3CD12  CZ2 HE14
CONECT     CE22    3CD23  CZ2 HE25
CONECT      CZ2    3CE13 CE22  HZ4
CONECT      OXT    2 C8   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HB23    1CB21
CONECT     HB24    1CB21
CONECT      HG2    1CG21
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB25    1 CB3
CONECT     HB33    1 CB3
CONECT     HG21    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HD3    1 CD
CONECT     HE24    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT     HZ21    1 NZ
CONECT     HZ31    1 NZ
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB26    1 CB4
CONECT     HB34    1 CB4
CONECT     HD14    1CD12
CONECT     HD25    1CD23
CONECT     HE14    1CE13
CONECT     HE25    1CE22
CONECT      HZ4    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0EK            145
HETSYN     0EK CP-69,799
HETNAM     0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe
HETNAM   2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4-
HETNAM   3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-
HETNAM   4 0EK norleucyl-L-phenylalanine
FORMUL      0EK    C50 H77 N9 O9 2+

RESIDUE   0EL    146
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH  CA21  HM1  HM2
CONECT     CA21    4 CM  CB21  C6  HA21
CONECT     CB21    4CA21 CG21 HB23 HB24
CONECT     CG21    4CB21  CD3  CD4  HG2
CONECT      CD3    4CG21 HD31 HD32 HD33
CONECT      CD4    4CG21 HD41 HD42 HD43
CONECT      C6     3CA21  O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O5   N4
CONECT      O5     1 C7
CONECT      CB3    4 CA3  CG3 HB25 HB33
CONECT      CG3    4 CB3  CD  HG21  HG3
CONECT      CD     4 CG3  CE  HD24  HD3
CONECT      CE     4 CD   NZ  HE24  HE3
CONECT      NZ     4 CE   HZ1 HZ21 HZ31
CONECT      N4     3 C7   CA4  H4
CONECT      CA4    4 N4   C8   CB4  HA4
CONECT      C8     3 CA4  O6   OXT
CONECT      O6     1 C8
CONECT      CB4    4 CA4  CG4 HB26 HB34
CONECT      CG4    3 CB4 CD12 CD23
CONECT     CD12    3 CG4 CE13 HD14
CONECT     CD23    3 CG4 CE22 HD25
CONECT     CE13    3CD12  CZ2 HE14
CONECT     CE22    3CD23  CZ2 HE25
CONECT      CZ2    3CE13 CE22  HZ4
CONECT      OXT    2 C8   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HA21    1CA21
CONECT     HB23    1CB21
CONECT     HB24    1CB21
CONECT      HG2    1CG21
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB25    1 CB3
CONECT     HB33    1 CB3
CONECT     HG21    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HD3    1 CD
CONECT     HE24    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT     HZ21    1 NZ
CONECT     HZ31    1 NZ
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB26    1 CB4
CONECT     HB34    1 CB4
CONECT     HD14    1CD12
CONECT     HD25    1CD23
CONECT     HE14    1CE13
CONECT     HE25    1CE22
CONECT      HZ4    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0EL            146
HETNAM     0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p
HETNAM   2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-
HETNAM   3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no
HETNAM   4 0EL rleucylphenylalanine
FORMUL      0EL    C51 H78 N8 O9 2+

RESIDUE   0EM     98
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   CB2  P    HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 HD12 HD13 HD14
CONECT     CD22    4 CG2 HD22 HD23 HD24
CONECT      P      4 CA2  O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CM     4 P    C6   HM1  HM2
CONECT      C6     3 CM   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   CA3  HN2
CONECT      CA3    4 N3   CB3 HA11 HA21
CONECT      CB3    4 CA3 CG11 CG21  HB
CONECT     CG11    4 CB3 CD12 HG11 HG12
CONECT     CG21    4 CB3 HG21 HG22 HG23
CONECT     CD12    4CG11 HD15 HD25  HD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD14    1CD11
CONECT     HD22    1CD22
CONECT     HD23    1CD22
CONECT     HD24    1CD22
xxCONECT     HOP2    1 O2P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN2    1 N3
CONECT     HA11    1 CA3
CONECT     HA21    1 CA3
CONECT      HB     1 CB3
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HD15    1CD12
CONECT     HD25    1CD12
CONECT      HD3    1CD12
END   
HET    0EM             98
HETSYN     0EM PD-130,328
HETNAM     0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h
HETNAM   2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho
HETNAM   3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin
HETNAM   4 0EM amide
FORMUL      0EM    C32 H52 N6 O7 P1 1+

RESIDUE   0EN     63
CONECT      O1     1 C1
CONECT      C1     3 O1   C4   N1
CONECT      C4     3 C1   C5   O3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   O3   H3
CONECT      O3     2 C4   C7
CONECT      N1     3 C1   C8   C2
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C14  C12
CONECT      C14    4 C11  C15  C16  C17
CONECT      C15    4 C14  H6   H7   H8
CONECT      C16    4 C14  H9   H10  H11
CONECT      C17    4 C14  H12  H13  H14
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C8   C12  H16
CONECT      C2     4 N1   C3   C18  H17
CONECT      C3     3 C2   N2   O2
CONECT      N2     3 C3   C23  H18
CONECT      C23    4 N2   C24  C25  C26
CONECT      C24    4 C23  H19  H20  H21
CONECT      C25    4 C23  H22  H23  H24
CONECT      C26    4 C23  H25  H26  H27
CONECT      O2     1 C3
CONECT      C18    3 C2   C19  C22
CONECT      C19    3 C18  C20  H28
CONECT      C20    3 C19  C21  H29
CONECT      C21    3 C20  N3   H30
CONECT      N3     2 C21  C22
CONECT      C22    3 C18  N3   H31
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C2
CONECT      H18    1 N2
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C22
END   
HET    0EN             63
HETNAM     0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl
HETNAM   2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide
FORMUL      0EN    C26 H31 N3 O3

RESIDUE   0EO    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C4     3 O11  CA1  N1
CONECT      O11    1 C4
CONECT      CA1    4 C4   CM   HA1  HA2
CONECT      CM     4 CA1  CH   HM   HM1
CONECT      CH     4 CM   OH   CA   HCH
CONECT      OH     2 CH   HO1
CONECT      CA     4 CH   N    CB   HA
CONECT      N      3 C    CA   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C4   CA2  H1
CONECT      CA2    4 N1   CB1  CH1  HA3
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH1    4 CA2  OH1  CM1  HH
CONECT      OH1    2 CH1  HO
CONECT      CM1    4 CH1  C5  HM11  HM2
CONECT      C5     3 CM1  O    N2
CONECT      O      1 C5
CONECT      N2     3 C5   CA3  H2
CONECT      CA3    4 N2   C6   CB2  HA4
CONECT      C6     3 CA3  O3   OXT
CONECT      O3     1 C6
CONECT      CB2    4 CA3  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD12 CD22  HG1
CONECT     CD12    4 CG2 HD11 HD14 HD15
CONECT     CD22    4 CG2 HD21 HD24 HD25
CONECT      OXT    2 C6   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HA1    1 CA1
CONECT      HM     1 CM
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HCH    1 CH
CONECT      HO1    1 OH
CONECT      HM1    1 CM
CONECT      HA2    1 CA1
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH1
CONECT      HO     1 OH1
CONECT     HM11    1 CM1
CONECT      HM2    1 CM1
CONECT      H2     1 N2
CONECT      HA4    1 CA3
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG1    1 CG2
CONECT     HD11    1CD12
CONECT     HD14    1CD12
CONECT     HD15    1CD12
CONECT     HD21    1CD22
CONECT     HD24    1CD22
CONECT     HD25    1CD22
CONECT      HXT    1 OXT
END   
HET    0EO            100
HETSYN     0EO PD125754
HETNAM     0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp
HETNAM   2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano
HETNAM   3 0EO yl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoi
HETNAM   4 0EO c acid
FORMUL      0EO    C34 H55 N3 O8

RESIDUE   0ET    118
CONECT      S1     2 C2   CP
CONECT      C2     4 S1   C3   H1   H2
CONECT      C3     4 C2   N4   H3   H4
CONECT      N4     3 C3   C5   H5
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C7     4 C6   N8   H8   H9
CONECT      N8     3 C7   C9   H10
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      CP     4 S1   C1M  H11  H12
CONECT      C10    4 C9   O10  C11  H13
CONECT      O10    2 C10  H14
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H15  H16
CONECT      C13    4 C11  H17  H18  H19
CONECT      C14    4 C11  H20  H21  H22
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A  H23
CONECT      P1A    4 O1A  O2A  O3A  O5X
CONECT      C1M    4 CP   O1M  C2M  H24
CONECT      O1M    2 C1M  H25
CONECT      C1X    4 C2X  O4X  N9A  H26
CONECT      C2A    3 N1A  N3A  H27
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2M    4 C1M  C3M  H28  H29
CONECT      C2X    4 C1X  O2X  C3X  H30
CONECT      O2X    2 C2X  H31
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3M    4 C2M  C4M  H32  H33
CONECT      C3X    4 C2X  O3X  C4X  H34
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O7A  O8A  O9A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A  H35
CONECT      C4M    4 C3M  C5M  H36  H57
CONECT      C4X    4 C3X  O4X  C5X  H37
CONECT      O4X    2 C1X  C4X
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5M    4 C4M  C6M  H38  H58
CONECT      C5X    4 C4X  O5X  H39  H40
CONECT      O5X    2 P1A  C5X
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H41  H42
CONECT      O6A    2 C12  P2A
CONECT      C6M    4 C5M  C7M  H43  H44
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3X  H45
CONECT      C7M    4 C6M  C8M  H46  H47
CONECT      C8A    3 N7A  N9A  H48
CONECT      O8A    1 P3X
CONECT      C8M    4 C7M  C9M  H49  H50
CONECT      N9A    3 C1X  C4A  C8A
CONECT      O9A    2 P3X  H51
CONECT      C9M    4 C8M  CAM  H52  H53
CONECT      CAM    4 C9M  H54  H55  H56
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N8
CONECT      H11    1 CP
CONECT      H12    1 CP
CONECT      H13    1 C10
CONECT      H14    1 O10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C14
xxCONECT      H23    1 O1A
CONECT      H24    1 C1M
CONECT      H25    1 O1M
CONECT      H26    1 C1X
CONECT      H27    1 C2A
CONECT      H28    1 C2M
CONECT      H29    1 C2M
CONECT      H30    1 C2X
CONECT      H31    1 O2X
CONECT      H32    1 C3M
CONECT      H33    1 C3M
CONECT      H34    1 C3X
xxCONECT      H35    1 O4A
CONECT      H36    1 C4M
CONECT      H37    1 C4X
CONECT      H38    1 C5M
CONECT      H39    1 C5X
CONECT      H40    1 C5X
CONECT      H41    1 N6A
CONECT      H42    1 N6A
CONECT      H43    1 C6M
CONECT      H44    1 C6M
xxCONECT      H45    1 O7A
CONECT      H46    1 C7M
CONECT      H47    1 C7M
CONECT      H48    1 C8A
CONECT      H49    1 C8M
CONECT      H50    1 C8M
xxCONECT      H51    1 O9A
CONECT      H52    1 C9M
CONECT      H53    1 C9M
CONECT      H54    1 CAM
CONECT      H55    1 CAM
CONECT      H56    1 CAM
CONECT      H57    1 C4M
CONECT      H58    1 C5M
END   
HET    0ET            118
HETSYN     0ET undecan-2-one-CoA
HETNAM     0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p
HETNAM   5 0ET ropyl]amino]butyl] hydrogen phosphate
FORMUL      0ET    C32 H58 N7 O17 P3 S1

RESIDUE   0EU     72
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S7
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   N9   C14
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C35 HN11
CONECT      C14    3 C1   C8   C15
CONECT      C15    3 C14  N15  O15
CONECT      N15    3 C15  C16  C18
CONECT      O15    1 C15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C20  H17 H17A
CONECT      C18    4 N15  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C17  C19  N20  H20
CONECT      N20    3 C20  C21  C24
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C24    4 N20  C25  H24 H24A
CONECT      C25    4 C23  C24  C26  C28
CONECT      C26    3 C25  O26  O27
CONECT      O26    1 C26
CONECT      O27    2 C26  C29
CONECT      C28    4 C25  C29  H28 H28A
CONECT      C29    4 O27  C28  C30  C31
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C35    4 N11  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    0EU             72
HETNAM     0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]
HETNAM   2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]
HETNAM   3 0EU -3-ethylurea
FORMUL      0EU    C27 H36 N4 O4 S1

RESIDUE   0EV     65
CONECT      C1     4 N1   H1   H2   C14
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   H9
CONECT      N3     3 C6   C7   H10
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H12
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   H15  H16  C20
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 C9
CONECT      H12    1 N4
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      C14    4 C1   C15  C19  H4
CONECT      C15    4 C14  C16  H13  H17
CONECT      C16    4 C15  C17  H18  H19
CONECT      C17    4 C16  C18  H20  H21
CONECT      C18    4 C17  C19  H22  H23
CONECT      C19    4 C14  C18  H24  H25
CONECT      C20    4 C13  C21  H26  H27
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  H30
CONECT      C25    3 C24  C26  H31
CONECT      C26    3 C21  C25  H32
CONECT      H4     1 C14
CONECT      H13    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C26
END   
HET    0EV             65
HETNAM     0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)
HETNAM   2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      0EV    C26 H32 N6 O1

RESIDUE   0EX     61
CONECT      N1     3 C3   C17  H1
CONECT      C3     3 N1   C2   C16
CONECT      C2     3 C3   C4   H2
CONECT      C4     3 C2   C5   C19
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   C7   C16
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   N2   H5   H6
CONECT      N2     3 C8   C9   H7
CONECT      C9     4 N2   C10  H9   H10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C3   C6   N3
CONECT      N3     2 C16  C17
CONECT      C17    3 N1   N3   N4
CONECT      N4     3 C17  C1   H17
CONECT      C1     4 N4   H18  H19  C20
CONECT      N5     2 C5   C18
CONECT      C18    3 N5   N6   N7
CONECT      N6     3 C18  H21  H22
CONECT      N7     3 C18  C19  H23
CONECT      C19    3 C4   N7   O1
CONECT      O1     1 C19
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N4
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H23    1 N7
CONECT      C20    4 C1   C21  H8   H16
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C21  C25  H27
CONECT      H8     1 C20
CONECT      H16    1 C20
CONECT      H20    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C26
END   
HET    0EX             61
HETNAM     0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin
HETNAM   2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      0EX    C26 H27 N7 O1

RESIDUE   0EY     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   N1   H2
CONECT      C7     4 C8   N1   H3   H4
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H5
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H6
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H7
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H8
CONECT      C5'    4 C4'  O5'  H9   H10
CONECT      O5'    2 C5'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C1'  C3'  O2'  H14
CONECT      O2'    2 C2'  H15
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 N3
CONECT      H7     1 C1'
CONECT      H8     1 C4'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 O5'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
END   
HET    0EY             38
HETNAM     0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0EY    C12 H15 N5 O6

RESIDUE   0EZ     91
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OXT  CM   HC
CONECT      OXT    2 C4   HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM2  HM3
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  OH
CONECT      OH     2 CZ1  C8
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2 CG11  CG2  HB
CONECT     CG11    4 CB2 CD12 HG12 HG13
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT     CD12    4CG11 HD12 HD13 HD14
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7  HA21  HA3
CONECT      C7     4 CA3  C8   H89  H99
CONECT      C8     4 OH   C7   H14  H24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD12    1CD12
CONECT     HD13    1CD12
CONECT     HD14    1CD12
CONECT      H3     1 N3
CONECT     HA21    1 CA3
CONECT      HA3    1 CA3
CONECT      H14    1 C8
CONECT      H24    1 C8
CONECT      H89    1 C7
CONECT      H99    1 C7
END   
HET    0EZ             91
HETNAM     0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[
HETNAM   2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[
HETNAM   3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c
HETNAM   4 0EZ arbamate
FORMUL      0EZ    C33 H48 N4 O6

RESIDUE   0F0     66
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C09
CONECT      N08    2 C07  C12
CONECT      C09    3 C07  C10  H5
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  N13
CONECT      N13    3 C12  C14  H7
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C15  C19  H9
CONECT      C17    3 C14  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21  H12
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  N29
CONECT      C28    3 C23  C27  H16
CONECT      N29    3 C27  C30  H17
CONECT      C30    3 N29  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C32  C34  H20  H30
CONECT      C34    4 C33  N35  H21  H22
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 N35  H24  H25  H26
CONECT      C37    4 N35  H27  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 N29
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C33
END   
HET    0F0             66
HETNAM     0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-
HETNAM   2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
FORMUL      0F0    C28 H29 N7 O2

RESIDUE   0F1     18
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C6   C4   C8
CONECT      C8     3 C5   CL2  C7
CONECT      CL2    1 C8
CONECT      S      2 C4   C7
CONECT      C7     3 C8   S    C9
CONECT      C9     3 C7   O1   O2
CONECT      O1     2 C9   H4
CONECT      O2     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 O1
END   
HET    0F1             18
HETNAM     0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid
FORMUL      0F1    C9 H4 Cl2 O2 S1

RESIDUE   0F2     62
CONECT      CAN    4 CAO  NAM  H1   H2
CONECT      CAO    4 CAN  OAP  H3   H4
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    4 OAP  CAR  H5   H6
CONECT      CAR    4 CAQ  NAM  H7   H8
CONECT      NAM    3 CAN  CAR  CAL
CONECT      CAL    4 NAM  CAK  H10  H11
CONECT      CAK    4 CAL  OAJ  H12  H13
CONECT      OAJ    2 CAK  CAD
CONECT      CAD    3 OAJ  CAA  CAE
CONECT      CAA    3 CAD  CAB  H14
CONECT      CAB    3 CAA  CAS  CAC
CONECT      CAS    4 CAB  CBB  CBC  OBF
CONECT      CBB    4 CAS  CBD  H15  H16
CONECT      CBD    4 CBB  H17  H18  H19
CONECT      CBC    4 CAS  CBE  H20  H21
CONECT      CBE    4 CBC  H22  H23  H24
CONECT      OBF    2 CAS  H25
CONECT      CAC    3 CAB  CAF  H26
CONECT      CAF    3 CAC  NAG  CAE
CONECT      NAG    3 CAF  CAH  H27
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAI    3 CAE  CAH  H28
CONECT      CAH    3 NAG  CAI  CAT
CONECT      CAT    3 CAH  CAW  NAU
CONECT      CAW    3 CAT  S1   CAX
CONECT      S1     3 CAW  CAZ  H9
CONECT      CAZ    3 S1   CAY  H29
CONECT      CAY    3 CAZ  CAX  H30
CONECT      CAX    3 CAW  CAY  NAV
CONECT      NAV    2 CAX  NAU
CONECT      NAU    2 CAT  NAV
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 CAR
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAA
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CBD
CONECT      H18    1 CBD
CONECT      H19    1 CBD
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 OBF
CONECT      H26    1 CAC
CONECT      H27    1 NAG
CONECT      H28    1 CAI
CONECT      H29    1 CAZ
CONECT      H30    1 CAY
CONECT      H9     1 S1
END   
HET    0F2             62
HETNAM     0F2 3-{4-[2-(morpholin-4-yl)ethoxy]-2-(4lambda~4~-thieno[3,
HETNAM   2 0F2 2-c]pyrazol-3-yl)-1H-indol-6-yl}pentan-3-ol
FORMUL      0F2    C24 H30 N4 O3 S1

RESIDUE   0F3     24
CONECT      S1     4 O1   O2   N1   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   S2   H7
CONECT      S2     4 N2   O3   O4   N3
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   H8   H9
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 N2
CONECT      H8     1 N3
CONECT      H9     1 N3
END   
HET    0F3             24
HETNAM     0F3 4-(sulfamoylamino)benzenesulfonamide
FORMUL      0F3    C6 H9 N3 O4 S2

RESIDUE   0F4     57
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C38
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C38
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  C15  C37
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  C37
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  C21  C36
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  C36
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C23  C26  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  N34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N34  H33
CONECT      N34    3 C30  C33 HN34
CONECT      C36    3 C20  C24  H36
CONECT      C37    3 C14  C18  H37
CONECT      C38    3 C5   C9   H38
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN34    1 N34
END   
HET    0F4             57
HETNAM     0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih
HETNAM   2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl)
HETNAM   3 0F4 phenyl]urea
FORMUL      0F4    C27 H20 F3 N5 O2

RESIDUE   0F5     51
CONECT      C10    3 C12  C08  H10
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C15    3 O19  N16  C14
CONECT      C17    3 N16  O20  S18
CONECT      C21    4 C22  C26  N28  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C24    4 C23  N27  C25  H24
CONECT      C26    4 C21  C25  H26 H26A
CONECT      O19    1 C15
CONECT      N16    3 C15  C17 HN16
CONECT      O20    1 C17
CONECT      S18    3 C17  C14 HS18
CONECT      C14    3 C13  C15  S18
CONECT      C12    3 C10  C13  C11
CONECT      C11    3 C12  C07  H11
CONECT      C08    3 C10  C09  H08
CONECT      C09    3 C08  C07  H09
CONECT      C07    3 C11  C09  C03
CONECT      C03    3 C07  N02  C01
CONECT      N02    2 C03  C04
CONECT      C01    3 C03  N05  H01
CONECT      N05    2 C01  C06
CONECT      C06    3 N05  C04  H06
CONECT      C04    3 N02  C06  N28
CONECT      N28    3 C21  C04 HN28
CONECT      C23    4 C22  C24  H23 H23A
CONECT      N27    3 C24 HN27 HN2A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN16    1 N16
CONECT      H11    1 C11
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H01    1 C01
CONECT      H06    1 C06
CONECT     HN28    1 N28
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HS18    1 S18
END   
HET    0F5             51
HETNAM     0F5 5-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}be
HETNAM   2 0F5 nzyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
FORMUL      0F5    C20 H23 N5 O2 S1

RESIDUE   0F7     72
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   N2
CONECT      O3     1 C9
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1 CD11  CD2  HG
CONECT     CD11    4 CG  HD14 HD15 HD16
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA2  H11
CONECT      CA2    4 N2   CC   CB2  HA2
CONECT      CC     3 CA2  O4   CD
CONECT      O4     1 CC
CONECT      CB2    4 CA2  CG3 HB21  HB1
CONECT      CG3    4 CB2  F1   F2   HG1
CONECT      F1     1 CG3
CONECT      F2     1 CG3
CONECT      CD     3 CC   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H11    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT      HB1    1 CB2
CONECT      HG1    1 CG3
CONECT      HE1    1 OE1
END   
HET    0F7             72
HETNAM     0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc
HETNAM   2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide
FORMUL      0F7    C25 H35 F2 N3 O7

RESIDUE   0F9     20
CONECT      CAC    3 CAD  CAB  H1
CONECT      CAD    3 CAC  NAE  H2
CONECT      NAE    3 CAD  NAF  H3
CONECT      NAF    2 NAE  CAB
CONECT      CAB    3 CAC  NAF  CAA
CONECT      CAA    3 CAB  CAK  CAG
CONECT      CAK    3 CAA  CAJ  H4
CONECT      CAJ    3 CAK  CL1  CAI
CONECT      CL1    1 CAJ
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAH    3 CAI  CAG  H6
CONECT      CAG    3 CAA  CAH  OAM
CONECT      OAM    2 CAG  H7
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 NAE
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAH
CONECT      H7     1 OAM
END   
HET    0F9             20
HETNAM     0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol
FORMUL      0F9    C9 H7 Cl1 N2 O1

RESIDUE   0FA     28
CONECT      C      3 O    N1   CA
CONECT      N      3 P    CA   HN
CONECT      O      1 C
CONECT      P      4 N    O1   O2   O3
CONECT      N1     3 C    HN1 HN1A
CONECT      O1     2 P    HO1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    0FA             28
HETNAM     0FA N~2~-phosphono-L-leucinamide
FORMUL      0FA    C6 H15 N2 O4 P1

RESIDUE   0FG     56
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    3 C2   C6   C7
CONECT      C2     3 C11  C3   H21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C11  N2   H11  H2A
CONECT      N2     3 C1   C7   HN2
CONECT      F      1 C4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C7
CONECT      H2A    1 C7
CONECT      HN2    1 N2
END   
HET    0FG             56
HETNAM     0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
FORMUL      0FG    C22 H28 F1 N3 O2

RESIDUE   0FI     16
CONECT      N2     3 C4   C5   H8
CONECT      S2     1 C4
CONECT      C4     3 N2   S2   H2
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 N2
END   
HET    0FI             16
HETSYN     0FI PHENYL ISOTHIOCYANATE, bound form
HETNAM     0FI N-phenylthioformamide
FORMUL      0FI    C7 H7 N1 S1

RESIDUE   0FK     22
CONECT      CAG    3 CAI  CAC  H1
CONECT      CAI    3 CAG  CAH  H2
CONECT      CAH    3 CAI  CAN  CAB
CONECT      CAN    3 CAH  CAL  H3
CONECT      CAL    3 CAN  CAM  H4
CONECT      CAM    3 CAL  CAE  H5
CONECT      CAE    3 CAM  OAK  CAB
CONECT      OAK    2 CAE  H6
CONECT      CAB    3 CAH  CAE  NAA
CONECT      NAA    2 CAB  CAC
CONECT      CAC    3 CAG  NAA  CAD
CONECT      CAD    3 CAC  OAF  NAJ
CONECT      OAF    1 CAD
CONECT      NAJ    3 CAD  H7   H8
CONECT      H1     1 CAG
CONECT      H2     1 CAI
CONECT      H3     1 CAN
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 OAK
CONECT      H7     1 NAJ
CONECT      H8     1 NAJ
END   
HET    0FK             22
HETNAM     0FK 8-hydroxyquinoline-2-carboxamide
FORMUL      0FK    C10 H8 N2 O2

RESIDUE   0FL     17
CONECT      C1     3 O1   N    H1
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   N2   HB1  HB2
CONECT      OXT    2 C    HXT
CONECT      N2     3 CB   HA1  HB3
CONECT      H1     1 C1
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 N2
CONECT      HXT    1 OXT
CONECT      HB3    1 N2
END   
HET    0FL             17
HETNAM     0FL 3-amino-N-formyl-L-alanine
FORMUL      0FL    C4 H8 N2 O3

RESIDUE   0FN     18
CONECT      OAH    1 CAC
CONECT      CAC    3 OAH  CAD  CAA
CONECT      CAD    3 CAC  CAK  CAE
CONECT      CAK    3 CAD  CAL  H1
CONECT      CAL    3 CAK  CAM  H2
CONECT      CAM    3 CAL  CAJ  H3
CONECT      CAJ    3 CAM  CAE  H4
CONECT      CAE    3 CAD  CAJ  CAB
CONECT      CAB    3 CAE  OAI  CAA
CONECT      OAI    1 CAB
CONECT      CAA    4 CAC  CAB  CAF  H5
CONECT      CAF    2 CAA  NAG
CONECT      NAG    1 CAF
CONECT      H1     1 CAK
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAJ
CONECT      H5     1 CAA
END   
HET    0FN             18
HETNAM     0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile
FORMUL      0FN    C10 H5 N1 O2

RESIDUE   0FO     18
CONECT      CAD    3 CAE  CAC  H1
CONECT      CAE    3 CAD  OAG  OAF
CONECT      OAG    1 CAE
CONECT      OAF    2 CAE  CAA
CONECT      CAA    3 OAF  CAL  CAB
CONECT      CAL    3 CAA  CAK  H2
CONECT      CAK    3 CAL  CAJ  H3
CONECT      CAJ    3 CAK  BR1  CAI
CONECT      BR1    1 CAJ
CONECT      CAI    3 CAJ  CAB  H4
CONECT      CAB    3 CAA  CAI  CAC
CONECT      CAC    3 CAD  CAB  OAH
CONECT      OAH    2 CAC  H5
CONECT      H1     1 CAD
CONECT      H2     1 CAL
CONECT      H3     1 CAK
CONECT      H4     1 CAI
CONECT      H5     1 OAH
END   
HET    0FO             18
HETNAM     0FO 6-bromo-4-hydroxy-2H-chromen-2-one
FORMUL      0FO    C9 H5 Br1 O3

RESIDUE   0FP    114
CONECT      CA     4 C    CB   HA2  HA
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  CG2  CG3
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      CG3    4 CB1 HG31 HG32 HG33
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB2  C2   HA3
CONECT      CB2    4 CA2 CG11 CG21 CG31
CONECT     CG11    4 CB2 HG14 HG15 HG16
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CG31    4 CB2 HG34 HG35 HG36
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  H2
CONECT      CA3    4 N2   CB3  C3  HA11
CONECT      CB3    4 CA3  CG4 HB21  HB3
CONECT      CG4    3 CB3  OD1  ND2
CONECT      OD1    1 CG4
CONECT      ND2    3 CG4  CE1  CE2
CONECT      CE1    4 ND2 HE11 HE12 HE13
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C3     3 CA3  O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   CA4  H3
CONECT      CA4    4 N3   C4   CB4  HA4
CONECT      C4     4 CA4  O4   C11  H62
CONECT      O4     2 C4   H63
CONECT      CB4    4 CA4 HB11 HB22 HB31
CONECT      C11    3 C4   O11  N21
CONECT      O11    1 C11
CONECT      N21    3 C11  C31  HN2
CONECT      C31    4 N21 C311  C41  HC3
CONECT     C311    4 C31  C32 H311 H312
CONECT      C32    4C311 H321 H322 H323
CONECT      C41    3 C31  C5   C9
CONECT      C5     3 C41  C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C41  C8   HC9
CONECT      HA2    1 CA
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HG34    1CG31
CONECT     HG35    1CG31
CONECT     HG36    1CG31
CONECT      H2     1 N2
CONECT     HA11    1 CA3
CONECT     HB21    1 CB3
CONECT      HB3    1 CB3
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      H3     1 N3
CONECT      HA4    1 CA4
CONECT     HB11    1 CB4
CONECT     HB22    1 CB4
CONECT     HB31    1 CB4
CONECT      HN2    1 N21
CONECT      HC3    1 C31
CONECT     H311    1C311
CONECT     H312    1C311
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H62    1 C4
CONECT      H63    1 O4
END   
HET    0FP            114
HETSYN     0FP BILC 408
HETNAM     0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N
HETNAM   2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am
HETNAM   3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide
FORMUL      0FP    C37 H63 N7 O7

RESIDUE   0FR     25
CONECT      CAI    3 CAH  CAD  H1
CONECT      CAH    3 CAI  CAG  H2
CONECT      CAG    3 CAH  CAF  H3
CONECT      CAF    3 CAG  CAE  H4
CONECT      CAE    3 CAF  CAD  CAA
CONECT      CAD    3 CAI  CAE  NAC
CONECT      NAC    3 CAD  CAB  H5
CONECT      CAB    3 NAC  CAA  H6
CONECT      CAA    3 CAE  CAB  CAJ
CONECT      CAJ    3 CAA  OAP  CAK
CONECT      OAP    1 CAJ
CONECT      CAK    3 CAJ  OAL  CAO
CONECT      OAL    2 CAK  CAM
CONECT      CAM    3 OAL  CAN  H7
CONECT      CAN    3 CAM  CAO  H8
CONECT      CAO    3 CAK  CAN  H9
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAF
CONECT      H5     1 NAC
CONECT      H6     1 CAB
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAO
END   
HET    0FR             25
HETNAM     0FR furan-2-yl(1H-indol-3-yl)methanone
FORMUL      0FR    C13 H9 N1 O2

RESIDUE   0FS     24
CONECT      C01    3 C03  C05  H1
CONECT      C02    3 C03  C04  H2
CONECT      C03    3 C01  C02  H3
CONECT      C04    3 C02  C06  C12
CONECT      C05    3 C01  C06  C13
CONECT      C06    3 C04  C05  H4
CONECT      C07    3 N08  C11  O14
CONECT      N08    3 C07  C09  H5
CONECT      C09    3 N08  S10  O15
CONECT      S10    2 C09  C11
CONECT      C11    3 C07  S10  C13
CONECT      C12    4 C04  F16  F17  F18
CONECT      C13    3 C05  C11  H6
CONECT      O14    1 C07
CONECT      O15    1 C09
CONECT      F16    1 C12
CONECT      F17    1 C12
CONECT      F18    1 C12
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 C13
END   
HET    0FS             24
HETNAM     0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin
HETNAM   2 0FS e-2,4-dione
FORMUL      0FS    C11 H6 F3 N1 O2 S1

RESIDUE   0FT     41
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C8   N1   H2   H3
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H4
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H5
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      C5A    4 C5   H6   H7   H8
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  H13
CONECT      C3'    4 C4'  O3'  C2'  H14
CONECT      O3'    2 C3'  H15
CONECT      C2'    4 C1'  C3'  O2'  H16
CONECT      O2'    2 C2'  H17
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 C5A
CONECT      H9     1 C1'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 O5'
CONECT      H14    1 C3'
CONECT      H15    1 O3'
CONECT      H16    1 C2'
CONECT      H17    1 O2'
END   
HET    0FT             41
HETNAM     0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0FT    C13 H17 N5 O6

RESIDUE   0FU     17
CONECT      C4     3 N3   C5   O4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAA  N1
CONECT      NAA    3 C2   H1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAB  C5
CONECT      NAB    3 C6   H3   H4
CONECT      C5     3 C4   C6   NAC
CONECT      NAC    3 C5   H7   H8
CONECT      O4     2 C4   H71
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H3     1 NAB
CONECT      H4     1 NAB
CONECT      H7     1 NAC
CONECT      H8     1 NAC
CONECT      H71    1 O4
END   
HET    0FU             17
HETSYN     0FU 4-hydroxy-2,5,6-triaminopyrimidine
HETNAM     0FU 2,5,6-triaminopyrimidin-4-ol
FORMUL      0FU    C4 H7 N5 O1

RESIDUE   0FV     39
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H3   H4   H5
CONECT      C5     4 C3   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H11  H12  H13
CONECT      C10    4 C8   H14  H15  H16
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H17
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H18
CONECT      O2B    2 PB   H19
CONECT      O3B    1 PB
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
xxCONECT      H17    1 O2A
xxCONECT      H18    1 O1B
xxCONECT      H19    1 O2B
END   
HET    0FV             39
HETSYN     0FV 2-fluorogeranyl diphosphate
HETNAM     0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge
HETNAM   2 0FV n diphosphate
FORMUL      0FV    C10 H19 F1 O7 P2

RESIDUE   0FW     53
CONECT      OAA    1 CAX
CONECT      OAB    2 CAY HOAB
CONECT      OAC    1 CAZ
CONECT      OAD    2 CAX HOAD
CONECT      OAE    1 CAY
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CBA  HAJ
CONECT      CAK    3 CAI  CBB  HAK
CONECT      CAL    3 CAG  CBE  HAL
CONECT      CAM    3 CAH  CBE  HAM
CONECT      CAN    3 CAS  CBC  HAN
CONECT      CAO    3 CAQ  CBD  HAO
CONECT      CAP    3 CAR  CBD  HAP
CONECT      CAQ    3 CAO  CBF  HAQ
CONECT      CAR    3 CAP  CBF  HAR
CONECT      CAS    3 CAN  CBG  HAS
CONECT      CAT    3 CBA  CBB  HAT
CONECT      CAU    3 CBC  CBH  HAU
CONECT      NAV    3 CAZ  CBA HNAV
CONECT      OAW    2 CBB  CBC
CONECT      CAX    3 OAA  OAD  CBG
CONECT      CAY    3 OAB  OAE  CBH
CONECT      CAZ    3 OAC  NAV  CBD
CONECT      CBA    3 CAJ  CAT  NAV
CONECT      CBB    3 CAK  CAT  OAW
CONECT      CBC    3 CAN  CAU  OAW
CONECT      CBD    3 CAO  CAP  CAZ
CONECT      CBE    3 CAL  CAM  CBF
CONECT      CBF    3 CAQ  CAR  CBE
CONECT      CBG    3 CAS  CAX  CBH
CONECT      CBH    3 CAU  CAY  CBG
CONECT     HOAB    1 OAB
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNAV    1 NAV
END   
HET    0FW             53
HETNAM     0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-
HETNAM   2 0FW dicarboxylic acid
FORMUL      0FW    C27 H19 N1 O6

RESIDUE   0FX     62
CONECT      O4P    2 P2   H1
CONECT      P2     4 O4P  O3P  O1G  OPP
CONECT      O3P    1 P2
CONECT      O1G    2 P2   C1G
CONECT      C1G    4 O1G  C2G  O5G  H2
CONECT      C2G    4 C1G  O2G  C3G  H3
CONECT      O2G    2 C2G  H4
CONECT      C3G    4 C2G  O3G  C4G  H5
CONECT      O3G    2 C3G  H6
CONECT      C4G    4 C3G  N4A  C5G  H7
CONECT      N4A    3 C4G  H8   H9
CONECT      C5G    4 C4G  C6G  O5G  H11
CONECT      C6G    4 C5G  H12  H13  H14
CONECT      O5G    2 C1G  C5G
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5
CONECT      O1P    2 P    H15
CONECT      O2P    1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H16  H17
CONECT      C4     4 C5   O4   C3   H18
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H19
CONECT      O3     2 C3   H20
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 O4   C2   N11  H23
CONECT      N11    3 C1   C61  C21
CONECT      C61    3 N11  C51  H24
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51  H25  H26  H27
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H28
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
CONECT      H1     1 O4P
CONECT      H2     1 C1G
CONECT      H3     1 C2G
CONECT      H4     1 O2G
CONECT      H5     1 C3G
CONECT      H6     1 O3G
CONECT      H7     1 C4G
CONECT      H8     1 N4A
CONECT      H9     1 N4A
CONECT      H11    1 C5G
CONECT      H12    1 C6G
CONECT      H13    1 C6G
CONECT      H14    1 C6G
xxCONECT      H15    1 O1P
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 C61
CONECT      H25    1 C5A
CONECT      H26    1 C5A
CONECT      H27    1 C5A
CONECT      H28    1 N31
END   
HET    0FX             62
HETNAM     0FX dTDP-4-amino-4,6-dideoxyglucose
FORMUL      0FX    C16 H27 N3 O14 P2

RESIDUE   0FY     72
CONECT      C34    3 C35  C33  H34
CONECT      C14    3 C15  C13  H14
CONECT      C28    3 C10  N27  H28
CONECT      C25    3 C10  N26  H25
CONECT      C35    3 C34  N36  H35
CONECT      C37    3 C38  N36  H37
CONECT      C8     3 C9   N7   H8
CONECT      C10    3 C28  C25  C9
CONECT      C33    3 C34  C38  N32
CONECT      C38    3 C37  C33  F39
CONECT      C9     3 C8   C10  N5
CONECT      C15    3 C14  C18  N16
CONECT      C13    3 C14  N12  S17
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H6
CONECT      C3     3 C4   N2   N12
CONECT      C1     3 C6   C11  N2
CONECT      C30    3 C29  N32  O31
CONECT      C21    4 C22  C20 H211 H212
CONECT      C22    4 C21  C23 H222 H221
CONECT      C20    4 C21  N19 H201 H202
CONECT      C24    4 C23  N19 H242 H241
CONECT      C23    4 C22  C24  C40  H23
CONECT      C11    4 C1  H111 H113 H112
CONECT      C40    4 C23 H402 H403 H401
CONECT      C18    4 C15  N19 H181 H182
CONECT      C29    4 C30  N26 H292 H291
CONECT      N27    2 C28  N26
CONECT      N16    2 C15  S17
CONECT      N2     2 C3   C1
CONECT      N26    3 C25  C29  N27
CONECT      N5     3 C9   C4   C6
CONECT      N36    3 C35  C37  H36
CONECT      N7     3 C8   C4   H7
CONECT      N32    3 C33  C30  H32
CONECT      N12    3 C13  C3   H12
CONECT      N19    4 C20  C24  C18  H19
CONECT      O31    1 C30
CONECT      F39    1 C38
CONECT      S17    2 C13  N16
CONECT      H34    1 C34
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT      H23    1 C23
CONECT     H111    1 C11
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H401    1 C40
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H32    1 N32
CONECT      H12    1 N12
CONECT      H36    1 N36
CONECT      H7     1 N7
CONECT      H19    1 N19
END   
HET    0FY             72
HETNAM     0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H
HETNAM   2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid
HETNAM   3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a
HETNAM   4 0FY ]pyrazin-1-ium
FORMUL      0FY    C27 H32 F1 N10 O1 S1 3+

RESIDUE   0FZ     38
CONECT      CAB    4 OAR  H1   H2   H3
CONECT      OAR    2 CAB  CAX
CONECT      CAX    3 OAR  CAM  CAW
CONECT      CAM    3 CAX  CAT  H4
CONECT      CAW    3 CAX  CAL  H5
CONECT      CAL    3 CAW  CAG  H6
CONECT      CAG    3 CAL  CAT  CAS
CONECT      CAT    3 CAM  CAG  CAO
CONECT      CAO    4 CAT  CAN  H7   H8
CONECT      CAN    4 CAO  NAP  H9   H10
CONECT      NAP    2 CAN  CAS
CONECT      CAS    3 CAG  NAP  CAU
CONECT      CAU    3 CAS  CAI  CAH
CONECT      CAI    3 CAU  CAK  H14
CONECT      CAK    3 CAI  CAV  H15
CONECT      CAH    3 CAU  CAJ  H16
CONECT      CAJ    3 CAH  CAV  H17
CONECT      CAV    3 CAK  CAJ  SAY
CONECT      SAY    4 CAV  OAE  OAF  NAC
CONECT      OAE    1 SAY
CONECT      OAF    1 SAY
CONECT      NAC    3 SAY  H18  H19
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAW
CONECT      H6     1 CAL
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 CAH
CONECT      H17    1 CAJ
CONECT      H18    1 NAC
CONECT      H19    1 NAC
END   
HET    0FZ             38
HETNAM     0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona
HETNAM   2 0FZ mide
FORMUL      0FZ    C16 H16 N2 O3 S1

RESIDUE    0G     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    0G              38
HETNAM     0G  L-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      0G     C10 H14 N5 O8 P1

RESIDUE   0G0     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   F5A
CONECT      C6     3 C5   N1   H1
CONECT      C7     4 C8   N1   H2   H3
CONECT      C8     3 C7   C9   N5
CONECT      C9     3 C8   N7   H4
CONECT      N1     3 C6   C7   C2
CONECT      N3     3 C4   C2   H5
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      O4     1 C4
CONECT      F5A    1 C5
CONECT      N5     2 C8   N6
CONECT      N6     2 N5   N7
CONECT      N7     3 C9   N6   C1'
CONECT      C1'    4 N7   O4'  C2'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      C3'    4 C4'  O3'  C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      C2'    4 C1'  C3'  O2'  H13
CONECT      O2'    2 C2'  H14
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C2'
CONECT      H14    1 O2'
END   
HET    0G0             38
HETNAM     0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]
HETNAM   2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
FORMUL      0G0    C12 H14 F1 N5 O6

RESIDUE   0G1     56
CONECT      CBE    4 OBD  H1   H2   H3
CONECT      OBD    2 CBE  CBA
CONECT      CBA    3 OBD  CBB  CAZ
CONECT      CBB    3 CBA  CBC  H4
CONECT      CBC    3 CBB  CAX  H5
CONECT      CAZ    3 CBA  CAY  H6
CONECT      CAY    3 CAZ  CAX  H7
CONECT      CAX    3 CBC  CAY  CAG
CONECT      CAG    3 CAX  CAH  CAF
CONECT      CAH    3 CAG  CAA  CAI
CONECT      CAA    3 CAH  CAB  H8
CONECT      CAB    3 CAA  CAC  H9
CONECT      CAC    3 CAB  CAJ  CAD
CONECT      CAJ    4 CAC  CAK  CAM  OAL
CONECT      CAK    4 CAJ  CAO  H10  H11
CONECT      CAO    4 CAK  H12  H13  H14
CONECT      CAM    4 CAJ  CAN  H15  H16
CONECT      CAN    4 CAM  H17  H18  H19
CONECT      OAL    2 CAJ  H20
CONECT      CAD    3 CAC  CAI  H21
CONECT      CAI    3 CAH  CAD  NAE
CONECT      NAE    3 CAI  CAF  H22
CONECT      CAF    3 CAG  NAE  CAP
CONECT      CAP    3 CAF  CAT  NAQ
CONECT      CAT    3 CAP  SAS  CAU
CONECT      SAS    2 CAT  CAW
CONECT      CAW    3 SAS  CAV  H23
CONECT      CAV    3 CAW  CAU  H24
CONECT      CAU    3 CAT  CAV  NAR
CONECT      NAR    3 CAU  NAQ  H25
CONECT      NAQ    2 CAP  NAR
CONECT      H1     1 CBE
CONECT      H2     1 CBE
CONECT      H3     1 CBE
CONECT      H4     1 CBB
CONECT      H5     1 CBC
CONECT      H6     1 CAZ
CONECT      H7     1 CAY
CONECT      H8     1 CAA
CONECT      H9     1 CAB
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 OAL
CONECT      H21    1 CAD
CONECT      H22    1 NAE
CONECT      H23    1 CAW
CONECT      H24    1 CAV
CONECT      H25    1 NAR
END   
HET    0G1             56
HETNAM     0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)
HETNAM   2 0G1 -1H-indol-6-yl]pentan-3-ol
FORMUL      0G1    C25 H25 N3 O2 S1

RESIDUE   0G2     52
CONECT      CBB    4 CAY  H1   H2   H3
CONECT      CAY    4 CBB  CAS  H4   H5
CONECT      CAS    4 CAY  CAZ  OBA  CAH
CONECT      CAZ    4 CAS  CBC  H6   H7
CONECT      CBC    4 CAZ  H8   H9   H10
CONECT      OBA    2 CAS  H11
CONECT      CAH    3 CAS  CAI  CAG
CONECT      CAI    3 CAH  CAD  H12
CONECT      CAG    3 CAH  CAF  H13
CONECT      CAF    3 CAG  CAE  H14
CONECT      CAE    3 CAF  CAB  CAD
CONECT      CAB    3 CAE  CAA  H15
CONECT      CAD    3 CAI  CAE  NAC
CONECT      NAC    3 CAD  CAA  H16
CONECT      CAA    3 CAB  NAC  CAJ
CONECT      CAJ    3 CAA  NAK  CAM
CONECT      NAK    3 CAJ  NAL  H17
CONECT      NAL    2 NAK  CAN
CONECT      CAN    3 NAL  CAO  CAM
CONECT      CAO    3 CAN  CAP  H18
CONECT      CAM    3 CAJ  CAN  SAQ
CONECT      SAQ    2 CAM  CAP
CONECT      CAP    3 CAO  SAQ  CAR
CONECT      CAR    3 CAP  CAT  CAX
CONECT      CAT    3 CAR  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      CAV    3 CAU  CAW  H21
CONECT      CAW    3 CAV  CAX  H22
CONECT      CAX    3 CAR  CAW  H23
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAZ
CONECT      H7     1 CAZ
CONECT      H8     1 CBC
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 OBA
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 CAB
CONECT      H16    1 NAC
CONECT      H17    1 NAK
CONECT      H18    1 CAO
CONECT      H19    1 CAT
CONECT      H20    1 CAU
CONECT      H21    1 CAV
CONECT      H22    1 CAW
CONECT      H23    1 CAX
END   
HET    0G2             52
HETNAM     0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6
HETNAM   2 0G2 -yl]pentan-3-ol
FORMUL      0G2    C24 H23 N3 O1 S1

RESIDUE   0G5     33
CONECT      N2     3 C11  H2   H1
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   OXT
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N2
END   
HET    0G5             33
HETNAM     0G5 N~5~-(3-iodobenzoyl)-L-ornithine
FORMUL      0G5    C12 H15 I1 N2 O3

RESIDUE   0G6     65
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG1 HD21  HD3
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  O2   C3   H33
CONECT      O2     2 C2   H34
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD3 HG21 HG31
CONECT      CD3    4 CG2  NE  HD22 HD31
CONECT      NE     3 CD3  CZ1  HE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1 HH11 HH12
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG21    1 CG2
CONECT     HG31    1 CG2
CONECT     HD22    1 CD3
CONECT     HD31    1 CD3
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C3
CONECT      H21    1 C3
CONECT      H33    1 C2
CONECT      H34    1 O2
END   
HET    0G6             65
HETSYN     0G6 PPACK
HETNAM     0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino
HETNAM   2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
FORMUL      0G6    C21 H34 Cl1 N6 O3 1+

RESIDUE   0G7     62
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 CB1  CD   HG1  H31
CONECT      CD     4 N1   CG1  HD   H29
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   C3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 CB2  CD3  HG2 HG2A
CONECT      CD3    4 CG2  NE   HD3 HD3A
CONECT      NE     3 CD3  CZ1  HNE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1 HNH1 HNHA
CONECT      NH2    2 CZ1 HNH2
CONECT      C3     4 C2   CL1  H3   H3A
CONECT      CL1    1 C3
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT      H31    1 CG1
CONECT      HD     1 CD
CONECT      H29    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    0G7             62
HETSYN     0G7 d-Phe-Pro-Arg chloromethylketone (PPACK)
HETNAM     0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo
HETNAM   2 0G7 hexan-3-yl]-L-prolinamide
FORMUL      0G7    C21 H31 Cl1 N6 O3

RESIDUE   0GA     27
CONECT      OAD    1 CAL
CONECT      CAL    3 OAD  OAB  CAN
CONECT      OAB    2 CAL  H1
CONECT      CAN    3 CAL  CAG  OAK
CONECT      CAG    3 CAN  CAA  H2
CONECT      CAA    4 CAG  H3   H4   H5
CONECT      OAK    2 CAN  CAP
CONECT      CAP    3 OAK  CAI  CAO
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAO    3 CAP  OAF  CAQ
CONECT      OAF    2 CAO  H9
CONECT      CAQ    3 CAJ  CAO  CAM
CONECT      CAM    3 CAQ  OAC  OAE
CONECT      OAC    2 CAM  H10
CONECT      OAE    1 CAM
CONECT      H1     1 OAB
CONECT      H2     1 CAG
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 OAF
CONECT      H10    1 OAC
END   
HET    0GA             27
HETNAM     0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic 
HETNAM   2 0GA acid
FORMUL      0GA    C11 H10 O6

RESIDUE   0GE     80
CONECT      C11    3 C21  C8A  S
CONECT      C21    3 C11  C3   H21
CONECT      C3     3 C21  C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C11  C4A  C8
CONECT      N3     3 C5   CM1  CM2
CONECT      CM1    4 N3  HM11 HM12 HM13
CONECT      CM2    4 N3  HM21 HM22 HM23
CONECT      S      4 C11  O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H2
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     4 CA2  O2   CM   H37
CONECT      O2     2 C2   H38
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      CM     4 C2   CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H21    1 C21
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H2     1 N2
CONECT      HA1    1 CA2
CONECT      H37    1 C2
CONECT      H38    1 O2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0GE             80
HETSYN     0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form
HETNAM     0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-
HETNAM   2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox
HETNAM   3 0GE yhexan-3-yl]glycinamide
FORMUL      0GE    C26 H38 Cl1 N7 O7 S1

RESIDUE   0GF     18
CONECT      C23    3 C24  O7   OXT
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C24  C28  H26
CONECT      C30    4 C26  H27  H28  H29
CONECT      O7     1 C23
CONECT      BR     1 C27
CONECT      H24    1 C25
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      OXT    2 C23  HXT
CONECT      HXT    1 OXT
END   
HET    0GF             18
HETNAM     0GF 4-bromo-3-methylbenzoic acid
FORMUL      0GF    C8 H7 Br1 O2

RESIDUE   0GG     35
CONECT      N4     3 C31  H4   H2
CONECT      N6     3 C33  C34  H7
CONECT      C31    4 N4   C32  C33  H32
CONECT      C32    3 C31  O8   OXT
CONECT      C33    4 N6   C31  H33  H34
CONECT      C34    3 N6   C35  O9
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O10
CONECT      C39    3 C38  C40  O11
CONECT      C40    3 C39  C41  H38
CONECT      C41    3 C36  C40  H39
CONECT      C42    4 O10  H40  H41  H42
CONECT      O8     1 C32
CONECT      O9     1 C34
CONECT      O10    2 C38  C42
CONECT      O11    2 C39  H45
CONECT      H4     1 N4
CONECT      H7     1 N6
CONECT      H32    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C42
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H45    1 O11
CONECT      H2     1 N4
CONECT      OXT    2 C32  HXT
CONECT      HXT    1 OXT
END   
HET    0GG             35
HETNAM     0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
FORMUL      0GG    C12 H16 N2 O5

RESIDUE   0GH     94
CONECT      CBK    4 CBL  H1   H2   H3
CONECT      CBL    4 CBK  CBM  CBN  H4
CONECT      CBM    4 CBL  H5   H6   H7
CONECT      CBN    4 CBL  NBO  H8   H9
CONECT      NBO    3 CBN  CBP  H10
CONECT      CBP    3 NBO  OBV  CBG
CONECT      OBV    1 CBP
CONECT      CBG    4 CBP  CBH  NBF  H11
CONECT      CBH    4 CBG  CBJ  OBI  H12
CONECT      CBJ    4 CBH  H13  H14  H15
CONECT      OBI    2 CBH  H16
CONECT      NBF    3 CBG  CAX  H17
CONECT      CAX    4 NBF  CAW  H19  H20
CONECT      CAW    4 CAX  CAY  NAV  H21
CONECT      CAY    4 CAW  CAZ  H22  H23
CONECT      CAZ    3 CAY  CBA  CBE
CONECT      CBA    3 CAZ  CBB  H24
CONECT      CBB    3 CBA  CBC  H25
CONECT      CBC    3 CBB  CBD  H26
CONECT      CBD    3 CBC  CBE  H27
CONECT      CBE    3 CAZ  CBD  H28
CONECT      NAV    3 CAW  CAT  H29
CONECT      CAT    3 NAV  OAU  CAP
CONECT      OAU    1 CAT
CONECT      CAP    3 CAT  CAQ  CAO
CONECT      CAQ    3 CAP  CAR  H30
CONECT      CAO    3 CAP  CAN  H31
CONECT      CAN    3 CAO  NAE  CAS
CONECT      NAE    3 CAN  CBT  SAB
CONECT      CBT    4 NAE  H32  H33  H34
CONECT      SAB    4 NAE  OAC  OAD  CAA
CONECT      OAC    1 SAB
CONECT      OAD    1 SAB
CONECT      CAA    4 SAB  H35  H36  H37
CONECT      CAS    3 CAN  CAR  H38
CONECT      CAR    3 CAQ  CAS  CAL
CONECT      CAL    3 CAR  OAM  NBQ
CONECT      OAM    1 CAL
CONECT      NBQ    3 CAL  CBR  H39
CONECT      CBR    4 NBQ  CBS  CAI  H40
CONECT      CBS    4 CBR  H41  H42  H43
CONECT      CAI    3 CBR  CAH  CAJ
CONECT      CAH    3 CAI  CAG  H44
CONECT      CAG    3 CAH  CAF  H45
CONECT      CAF    3 CAG  CAK  H46
CONECT      CAK    3 CAF  CAJ  H47
CONECT      CAJ    3 CAI  CAK  H48
CONECT      H1     1 CBK
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBL
CONECT      H5     1 CBM
CONECT      H6     1 CBM
CONECT      H7     1 CBM
CONECT      H8     1 CBN
CONECT      H9     1 CBN
CONECT      H10    1 NBO
CONECT      H11    1 CBG
CONECT      H12    1 CBH
CONECT      H13    1 CBJ
CONECT      H14    1 CBJ
CONECT      H15    1 CBJ
CONECT      H16    1 OBI
CONECT      H17    1 NBF
CONECT      H19    1 CAX
CONECT      H20    1 CAX
CONECT      H21    1 CAW
CONECT      H22    1 CAY
CONECT      H23    1 CAY
CONECT      H24    1 CBA
CONECT      H25    1 CBB
CONECT      H26    1 CBC
CONECT      H27    1 CBD
CONECT      H28    1 CBE
CONECT      H29    1 NAV
CONECT      H30    1 CAQ
CONECT      H31    1 CAO
CONECT      H32    1 CBT
CONECT      H33    1 CBT
CONECT      H34    1 CBT
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CAS
CONECT      H39    1 NBQ
CONECT      H40    1 CBR
CONECT      H41    1 CBS
CONECT      H42    1 CBS
CONECT      H43    1 CBS
CONECT      H44    1 CAH
CONECT      H45    1 CAG
CONECT      H46    1 CAF
CONECT      H47    1 CAK
CONECT      H48    1 CAJ
END   
HET    0GH             94
HETNAM     0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]
HETNAM   2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(
HETNAM   3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,
HETNAM   4 0GH 3-dicarboxamide
FORMUL      0GH    C35 H47 N5 O6 S1

RESIDUE   0GJ     54
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     4 CA2  O2   C3   H27
CONECT      O2     2 C2   H28
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H3     1 N2
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H27    1 C2
CONECT      H28    1 O2
CONECT      H11    1 C3
CONECT      H21    1 C3
END   
HET    0GJ             54
HETNAM     0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}
HETNAM   2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
FORMUL      0GJ    C14 H28 Cl1 N6 O5 1+

RESIDUE   0GM    123
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A  HB1 HB1A
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B  HB2 HB2A
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      N      3 C    CA1  HN
CONECT      CA1    4 N    C1   CB   HA1
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  N4
CONECT      OE1    1 CD
CONECT      N1     3 C1   CA2  HN1
CONECT      CA2    4 N1   CB3  CH   HA2
CONECT      CB3    4 CA2  CG1  HB3 HB3A
CONECT      CG1    4 CB3  CD1  CD2  HG1
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      CD2    4 CG1  HD2 HD2A HD2B
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HOH
CONECT      CM     4 CH   C2   HM   HMA
CONECT      C2     3 CM   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN2
CONECT      CA3    4 N2   C3   CB4  HA3
CONECT      C3     3 CA3  O3   N3
CONECT      O3     1 C3
CONECT      CB4    4 CA3  CG2  HB4 HB4A
CONECT      CG2    4 CB4  CD3  CD4  H17
CONECT      CD3    4 CG2  HD3 HD3A  H13
CONECT      CD4    4 CG2  HD4 HD4A HD4B
CONECT      N3     3 C3   CA4  HN3
CONECT      CA4    4 N3   CG3  HA4 HA4A
CONECT      CG3    3 CA4  CD5  CD6
CONECT      CD5    3 CG3  CE1  HD5
CONECT      CD6    3 CG3  CE2  HD6
CONECT      CE1    3 CD5  CZ   CB5
CONECT      CE2    3 CD6  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB5    4 CE1  N4   HB5 HB5A
CONECT      N4     3 CD   CB5  HN4
CONECT      HA     1 CA
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      HN     1 N
CONECT      HA1    1 CA1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HH     1 CH
CONECT      HOH    1 OH
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HN2    1 N2
CONECT      HA3    1 CA3
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      H17    1 CG2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      H13    1 CD3
CONECT      HD4    1 CD4
CONECT     HD4A    1 CD4
CONECT     HD4B    1 CD4
CONECT      HN3    1 N3
CONECT      HA4    1 CA4
CONECT     HA4A    1 CA4
CONECT      HD5    1 CD5
CONECT      HD6    1 CD6
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
CONECT      HN4    1 N4
END   
HET    0GM            123
HETSYN     0GM CP-129,541
HETNAM     0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4
HETNAM   2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric
HETNAM   3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap
HETNAM   4 0GM hthalen-1-ylmethyl)propanamide
FORMUL      0GM    C51 H61 N5 O6

RESIDUE   0GO     88
CONECT      N1     3 C2   C5   C15
CONECT      C2     4 N1   C3   C6   C9
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 N1   C4   H6   H7
CONECT      C6     4 C2   C7   H8   H9
CONECT      C7     4 C6   N8   H10  H11
CONECT      N8     3 C7   C9   C11
CONECT      C9     3 C2   N8   O10
CONECT      O10    1 C9
CONECT      C11    4 N8   C12  C18  H12
CONECT      C12    3 C11  N13  O14
CONECT      N13    3 C12  C19  H13
CONECT      O14    1 C12
CONECT      C15    4 N1   C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C16  H18  H19  H20
CONECT      C18    4 C11  H21  H22  H23
CONECT      C19    4 N13  C20  C24  H24
CONECT      C20    4 C19  C21  O31  H25
CONECT      C21    4 C20  N22  H26  H27
CONECT      N22    3 C21  C23  H28
CONECT      C23    4 N22  C32  H30  H31
CONECT      C24    4 C19  C25  H32  H33
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C28  H35
CONECT      C28    3 C27  C29  H36
CONECT      C29    3 C28  C30  H37
CONECT      C30    3 C25  C29  H38
CONECT      O31    2 C20  H39
CONECT      C32    3 C23  C33  C37
CONECT      C33    3 C32  C34  H40
CONECT      C34    3 C33  C35  H41
CONECT      C35    3 C34  C36  H42
CONECT      C36    3 C35  C37  C38
CONECT      C37    3 C32  C36  H43
CONECT      C38    4 C36  C39  C40  H44
CONECT      C39    4 C38  H45  H46  H47
CONECT      C40    4 C38  H48  H49  H50
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C26
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 O31
CONECT      H40    1 C33
CONECT      H41    1 C34
CONECT      H42    1 C35
CONECT      H43    1 C37
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C39
CONECT      H48    1 C40
CONECT      H49    1 C40
CONECT      H50    1 C40
END   
HET    0GO             88
HETNAM     0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b
HETNAM   2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz
HETNAM   3 0GO aspiro[4.4]non-7-yl]propanamide
FORMUL      0GO    C33 H48 N4 O3

RESIDUE   0GQ    121
CONECT      NB     3 CM1 HNB1 HNB2
CONECT      CM1    4 NB   CM2  CM5  HM1
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM5    4 CM1  CM4 HM51 HM52
CONECT      CM3    4 CM2  NM  HM31 HM32
CONECT      NM     3 CM3  CM4  C
CONECT      CM4    4 CM5  NM  HM41 HM42
CONECT      C      3 NM   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CB1  H1
CONECT      CB1    4 N1   CA1 HB31 HB21
CONECT      CA1    4 CB1  C2   HA1  HA2
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA3
CONECT      CB2    4 CA2  CG1 HB22 HB32
CONECT      CG1    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   C3  HM11  HM2
CONECT      C3     3 CM   O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   CA3  H3
CONECT      CA3    4 N3   C4   CB3  HA4
CONECT      C4     3 CA3  O4   N4
CONECT      O4     1 C4
CONECT      CB3    4 CA3 CG11  CG2  HB
CONECT     CG11    4 CB3 CD12 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT     CD12    4CG11 HD11 HD14 HD15
CONECT      N4     3 C4   CA4  HN2
CONECT      CA4    4 N4   CP  HCA1 HCA2
CONECT      CP     3 CA4  CQ1  CQ2
CONECT      CQ1    3 CP   NR1  HQ1
CONECT      CQ2    3 CP   NQ2  NR2
CONECT      NR1    2 CQ1  CS
CONECT      NQ2    3 CQ2 HQ21 HQ22
CONECT      NR2    2 CQ2  CS
CONECT      CS     3 NR1  NR2  CS1
CONECT      CS1    4 CS  HS11 HS12 HS13
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HM1    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT     HB31    1 CB1
CONECT     HB21    1 CB1
CONECT      HA1    1 CA1
CONECT      HA2    1 CA1
CONECT      H2     1 N2
CONECT      HA3    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG1
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT     HM11    1 CM
CONECT      HM2    1 CM
CONECT      H3     1 N3
CONECT      HA4    1 CA3
CONECT      HB     1 CB3
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1CD12
CONECT     HD14    1CD12
CONECT     HD15    1CD12
CONECT      HN2    1 N4
CONECT     HCA1    1 CA4
CONECT     HCA2    1 CA4
CONECT      HQ1    1 CQ1
CONECT     HQ21    1 NQ2
CONECT     HQ22    1 NQ2
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS13    1 CS1
END   
HET    0GQ            121
HETNAM     0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin
HETNAM   2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)
HETNAM   3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah
HETNAM   4 0GQ exadec-1-yl}piperidine-1-carboxamide
FORMUL      0GQ    C41 H64 N10 O6

RESIDUE   0GR     55
CONECT      C2     3 C4   O3   N
CONECT      C4     3 C2   C5   O8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O3     1 C2
CONECT      O8     2 C4   C7
CONECT      N      3 C2   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   OXT
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  NE1  HD1
CONECT     CD21    3 CG1  CE2  CE3
CONECT      NE1    3CD11  CE2  HE1
CONECT      CE2    3CD21  NE1  CZ2
CONECT      CE3    3CD21  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    0GR             55
HETNAM     0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
FORMUL      0GR    C22 H25 N3 O5

RESIDUE   0GS     55
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C8
CONECT      C3     3 C2   C4   N53
CONECT      C4     3 C3   C5   F52
CONECT      C5     3 C4   C7   H1
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C2   C7   H2
CONECT      C10    4 C7   C13  H3   H4
CONECT      C13    4 C10  C15  C23  H5
CONECT      C15    4 C13  C17  O50  H6
CONECT      C17    4 C15  C19  N28  H7
CONECT      C19    4 C17  S22  H8   H9
CONECT      S22    4 C19  C23  O26  O27
CONECT      C23    4 C13  S22  H10  H11
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      N28    3 C17  C30  H12
CONECT      C30    4 N28  C33  H14  H15
CONECT      C33    3 C30  C34  C41
CONECT      C34    3 C33  C36  H16
CONECT      C36    3 C34  C37  C43
CONECT      C37    3 C36  C39  H17
CONECT      C39    3 C37  C41  H18
CONECT      C41    3 C33  C39  H19
CONECT      C43    4 C36  F44  F45  C46
CONECT      F44    1 C43
CONECT      F45    1 C43
CONECT      C46    4 C43  H20  H21  H22
CONECT      O50    2 C15  H23
CONECT      F52    1 C4
CONECT      N53    3 C3   H24  H25
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 N28
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C34
CONECT      H17    1 C37
CONECT      H18    1 C39
CONECT      H19    1 C41
CONECT      H20    1 C46
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 O50
CONECT      H24    1 N53
CONECT      H25    1 N53
END   
HET    0GS             55
HETNAM     0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,
HETNAM   2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-
HETNAM   3 0GS ol 1,1-dioxide
FORMUL      0GS    C21 H24 Br1 F3 N2 O3 S1

RESIDUE   0GT     69
CONECT      F1     1 C2
CONECT      C2     4 F1   F4   C5   H1
CONECT      F4     1 C2
CONECT      C5     4 C2   C8   H2   H3
CONECT      C8     3 C5   C9   C14
CONECT      C9     3 C8   N11  H4
CONECT      N11    3 C9   C13  H5
CONECT      C13    3 N11  C14  C20
CONECT      C14    3 C8   C13  C15
CONECT      C15    3 C14  C17  H6
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C20  H7
CONECT      C20    3 C13  C18  H8
CONECT      C22    4 C17  C25  H9   H10
CONECT      C25    4 C22  C27  C35  H11
CONECT      C27    4 C25  C29  O68  H12
CONECT      C29    4 C27  C31  N40  H13
CONECT      C31    4 C29  S34  H14  H15
CONECT      S34    4 C31  C35  O38  O39
CONECT      C35    4 C25  S34  H16  H17
CONECT      O38    1 S34
CONECT      O39    1 S34
CONECT      N40    3 C29  C42  H18
CONECT      C42    4 N40  C45  H20  H21
CONECT      C45    3 C42  C46  C53
CONECT      C46    3 C45  C48  H22
CONECT      C48    3 C46  C49  C55
CONECT      C49    3 C48  C51  H23
CONECT      C51    3 C49  C53  H24
CONECT      C53    3 C45  C51  H25
CONECT      C55    4 C48  C56  C60  C64
CONECT      C56    4 C55  H26  H27  H28
CONECT      C60    4 C55  H29  H30  H31
CONECT      C64    4 C55  H32  H33  H34
CONECT      O68    2 C27  H35
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C9
CONECT      H5     1 N11
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C31
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 N40
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C46
CONECT      H23    1 C49
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C56
CONECT      H27    1 C56
CONECT      H28    1 C56
CONECT      H29    1 C60
CONECT      H30    1 C60
CONECT      H31    1 C60
CONECT      H32    1 C64
CONECT      H33    1 C64
CONECT      H34    1 C64
CONECT      H35    1 O68
END   
HET    0GT             69
HETNAM     0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif
HETNAM   2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra
HETNAM   3 0GT n-4-ol 1,1-dioxide
FORMUL      0GT    C27 H34 F2 N2 O3 S1

RESIDUE   0GU     78
CONECT      F1     1 C2
CONECT      C2     4 F1   C3   C75  F78
CONECT      C3     4 C2   C6   H1   H2
CONECT      C6     4 C3   C9   H3   H4
CONECT      C9     4 C6   C10  C16  C72
CONECT      C10    4 C9   N13  H5   H6
CONECT      N13    3 C10  C15  H7
CONECT      C15    3 N13  C16  C22
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C19  H8
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C22  H9
CONECT      C22    3 C15  C20  F23
CONECT      F23    1 C22
CONECT      C24    4 C19  C27  H10  H11
CONECT      C27    4 C24  C29  C37  H12
CONECT      C29    4 C27  C31  O70  H13
CONECT      C31    4 C29  C33  N42  H14
CONECT      C33    4 C31  S36  H15  H16
CONECT      S36    4 C33  C37  O40  O41
CONECT      C37    4 C27  S36  H17  H18
CONECT      O40    1 S36
CONECT      O41    1 S36
CONECT      N42    3 C31  C44  H19
CONECT      C44    4 N42  C47  H21  H22
CONECT      C47    3 C44  C48  C55
CONECT      C48    3 C47  C50  H23
CONECT      C50    3 C48  C51  C57
CONECT      C51    3 C50  C53  H24
CONECT      C53    3 C51  C55  H25
CONECT      C55    3 C47  C53  H26
CONECT      C57    4 C50  C58  C62  C66
CONECT      C58    4 C57  H27  H28  H29
CONECT      C62    4 C57  H30  H31  H32
CONECT      C66    4 C57  H33  H34  H35
CONECT      O70    2 C29  H36
CONECT      C72    4 C9   C75  H37  H38
CONECT      C75    4 C2   C72  H39  H40
CONECT      F78    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C33
CONECT      H16    1 C33
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 N42
CONECT      H21    1 C44
CONECT      H22    1 C44
CONECT      H23    1 C48
CONECT      H24    1 C51
CONECT      H25    1 C53
CONECT      H26    1 C55
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 C62
CONECT      H31    1 C62
CONECT      H32    1 C62
CONECT      H33    1 C66
CONECT      H34    1 C66
CONECT      H35    1 C66
CONECT      H36    1 O70
CONECT      H37    1 C72
CONECT      H38    1 C72
CONECT      H39    1 C75
CONECT      H40    1 C75
END   
HET    0GU             78
HETNAM     0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri
HETNAM   2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl
HETNAM   3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      0GU    C30 H39 F3 N2 O3 S1

RESIDUE   0GV     73
CONECT      C10    4 C9   C19  C1   C5
CONECT      C11    4 C12  C9   H1   H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H5
CONECT      C15    4 C14  C16  H6   H7
CONECT      C16    4 C15  C17  H8   H9
CONECT      C17    4 C13  C16  C20  H10
CONECT      C18    4 C13  H11  H12  H13
CONECT      C9     4 C10  C11  C8   H14
CONECT      C19    4 C10  H15  H16  H17
CONECT      C1     4 C10  C2   H18  H19
CONECT      C2     4 C1   C3   H20  H21
CONECT      C3     4 C2   O1   C4   H22
CONECT      O1     2 C3   H23
CONECT      C4     4 C3   C5   H24  H25
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H26
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C14  C9   C7   H27
CONECT      C20    4 C17  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    4 C20  C23  H32  H33
CONECT      C23    4 C22  C24  H34  H35
CONECT      C24    4 C23  C25  H36  H37
CONECT      C25    4 C24  C26  C27  H38
CONECT      C26    4 C25  H39  H40  H41
CONECT      C27    4 C25  H42  H43  H44
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C9
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C3
CONECT      H23    1 O1
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C6
CONECT      H27    1 C8
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
END   
HET    0GV             73
HETSYN     0GV 7-ketocholesterol
HETNAM     0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one
FORMUL      0GV    C27 H44 O2

RESIDUE   0GX     58
CONECT      CBD    4 CAT  H1   H2   H3
CONECT      CAT    4 CBD  CAS  H4   H5
CONECT      CAS    4 CAT  OAR  H6   H7
CONECT      OAR    2 CAS  CAN
CONECT      CAN    3 OAR  SAO  CAM
CONECT      SAO    2 CAN  CAK
CONECT      CAM    3 CAN  BR1  CAL
CONECT      BR1    1 CAM
CONECT      CAL    3 CAM  CAP  CAK
CONECT      CAP    4 CAL  H8   H9   H10
CONECT      CAK    3 SAO  CAL  CAI
CONECT      CAI    3 CAK  OAJ  NAE
CONECT      OAJ    1 CAI
CONECT      NAE    3 CAI  CAD  CAA
CONECT      CAD    4 NAE  CAC  CAG  H11
CONECT      CAC    4 CAD  CAB  H12  H13
CONECT      CAG    4 CAD  CAH  H14  H15
CONECT      CAH    4 CAG  CAA  H16  H17
CONECT      CAA    4 NAE  CAH  CAF  H18
CONECT      CAF    4 CAA  CAB  H19  H20
CONECT      CAB    4 CAC  CAF  CAU  H21
CONECT      CAU    3 CAB  CAZ  CAV
CONECT      CAZ    3 CAU  CAY  H22
CONECT      CAV    3 CAU  FBA  CAW
CONECT      FBA    1 CAV
CONECT      CAW    3 CAV  CAX  H23
CONECT      CAX    3 CAW  CAY  H24
CONECT      CAY    3 CAZ  CAX  CBB
CONECT      CBB    4 CAY  NBC  H25  H26
CONECT      NBC    3 CBB  H27  H28
CONECT      H1     1 CBD
CONECT      H2     1 CBD
CONECT      H3     1 CBD
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAD
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 CAH
CONECT      H17    1 CAH
CONECT      H18    1 CAA
CONECT      H19    1 CAF
CONECT      H20    1 CAF
CONECT      H21    1 CAB
CONECT      H22    1 CAZ
CONECT      H23    1 CAW
CONECT      H24    1 CAX
CONECT      H25    1 CBB
CONECT      H26    1 CBB
CONECT      H27    1 NBC
CONECT      H28    1 NBC
END   
HET    0GX             58
HETNAM     0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl
HETNAM   2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-
HETNAM   3 0GX yl)methanone
FORMUL      0GX    C23 H28 Br1 F1 N2 O2 S1

RESIDUE   0GY     20
CONECT      C2     3 C3   O2   O1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C6A  O6
CONECT      O6B    2 C6A  H3
CONECT      C6A    3 C6   O6B  O6A
CONECT      O6A    1 C6A
CONECT      O6     2 C6   H4
CONECT      C4A    3 C4   O4A  O4B
CONECT      O4A    2 C4A  H5
CONECT      O4B    1 C4A
CONECT      O2     2 C2   H6
CONECT      O1     1 C2
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 O6B
CONECT      H4     1 O6
CONECT      H5     1 O4A
CONECT      H6     1 O2
END   
HET    0GY             20
HETNAM     0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci
HETNAM   2 0GY d
FORMUL      0GY    C7 H6 O7

RESIDUE   0GZ     17
CONECT      C8     3 C4   O10  O9
CONECT      C11    3 C6   O13  O12
CONECT      C6     3 C11  C5   O1
CONECT      C4     3 C8   C5   C3
CONECT      C2     3 C3   O7   O1
CONECT      C5     3 C6   C4   H1
CONECT      C3     3 C4   C2   H2
CONECT      O10    2 C8   H3
CONECT      O9     1 C8
CONECT      O7     1 C2
CONECT      O1     2 C6   C2
CONECT      O13    2 C11  H4
CONECT      O12    1 C11
CONECT      H1     1 C5
CONECT      H2     1 C3
CONECT      H3     1 O10
CONECT      H4     1 O13
END   
HET    0GZ             17
HETNAM     0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid
FORMUL      0GZ    C7 H4 O6

RESIDUE   0H2     49
CONECT      O47    1 C45
CONECT      C45    3 O47  C26  N46
CONECT      C26    3 C45  C29  C25
CONECT      N46    3 C45  C27  H1
CONECT      C27    3 N46  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C26  C27  C30
CONECT      C30    3 C29  C32  H2
CONECT      C32    3 C30  C34  RU1
CONECT      C34    3 C32  C25  C35
CONECT      C25    3 C26  C34  H3
CONECT      C35    3 C34  N49  C37
CONECT      N49    3 C35  C40  RU1
CONECT      C40    3 N49  C39  H4
CONECT      C39    3 C40  C38  H5
CONECT      C38    3 C39  C37  H6
CONECT      C37    3 C35  C38  H7
CONECT      N23    2 RU1  C24
CONECT      C24    2 N23  S44
CONECT      S44    1 C24
CONECT      S2     3 RU1  C7   C3
CONECT      C7     4 S2   C8   H12  H13
CONECT      C8     4 C7   S9   H14  H15
CONECT      S9     3 RU1  C8   C10
CONECT      C10    4 S9   C6   H16  H17
CONECT      C6     4 C10  S5   H18  H19
CONECT      S5     3 RU1  C6   C4
CONECT      C4     4 S5   C3   H20  H21
CONECT      C3     4 S2   C4   H22  H23
CONECT      H1     1 N46
CONECT      H2     1 C30
CONECT      H3     1 C25
CONECT      H4     1 C40
CONECT      H5     1 C39
CONECT      H6     1 C38
CONECT      H7     1 C37
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C3
CONECT      H23    1 C3
END   
HET    0H2             49
HETNAM     0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin
HETNAM   2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](
HETNAM   3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
FORMUL      0H2    C20 H19 N3 O2 Ru1 S4

RESIDUE   0H3     63
CONECT      N3     3 C13  C10  C11
CONECT      C4     4 C1   H8   H9   H7
CONECT      N2     2 C7   C6
CONECT      C7     3 N2   C8   C18
CONECT      C6     3 N2   C9   H12
CONECT      C9     3 C6   C10  C12
CONECT      C13    4 N3   C14  H15  H16
CONECT      C20    3 N5   C18  H27
CONECT      C21    3 C19  C22  H28
CONECT      C8     3 C7   C10  H14
CONECT      N5     2 C20  C22
CONECT      C18    3 C7   C20  C19
CONECT      C16    4 C15  C17  H22  H21
CONECT      C19    3 C21  C18  H26
CONECT      O1     2 C1   C2
CONECT      C1     4 C4   O1   C3   H1
CONECT      C2     4 O1   C5   H3   H2
CONECT      C3     4 C1   H5   H6   H4
CONECT      C5     4 C2   N1   H11  H10
CONECT      N1     3 C5   C12  H13
CONECT      C10    3 N3   C9   C8
CONECT      C11    3 N3   N4   O2
CONECT      N4     2 C11  C12
CONECT      C12    3 C9   N1   N4
CONECT      O2     1 C11
CONECT      C14    4 C13  O3   H18  H17
CONECT      O3     2 C14  C15
CONECT      C15    4 C16  O3   H19  H20
CONECT      C17    4 C16  H25  H24  H23
CONECT      C22    3 C21  N5   O4
CONECT      O4     2 C22  C23
CONECT      C23    4 O4   H31  H29  H30
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H7     1 C4
CONECT      H12    1 C6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H14    1 C8
CONECT      H22    1 C16
CONECT      H21    1 C16
CONECT      H26    1 C19
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H2     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H4     1 C3
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H13    1 N1
CONECT      H18    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H25    1 C17
CONECT      H24    1 C17
CONECT      H23    1 C17
CONECT      H31    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
END   
HET    0H3             63
HETNAM     0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a
HETNAM   2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on
HETNAM   3 0H3 e
FORMUL      0H3    C23 H31 N5 O4

RESIDUE   0H4     50
CONECT      N3     2 C19  C3
CONECT      C4     3 N1   C5   H3
CONECT      N2     3 C2   C3   H2
CONECT      C7     3 C6   C9   H5
CONECT      C6     3 C7   C8   C5
CONECT      C9     3 C7   N1   O2
CONECT      C13    4 C12  C14  H12  H11
CONECT      C20    4 C18  H22  H21  H20
CONECT      C8     4 C6   F1   F2   F3
CONECT      C18    3 C20  C19  C17
CONECT      C16    3 C3   C17  H17
CONECT      C19    3 N3   C18  H19
CONECT      N1     3 C4   C9   C1
CONECT      C1     4 N1   C2   C10  H1
CONECT      C2     3 N2   C1   O1
CONECT      O1     1 C2
CONECT      C3     3 N3   N2   C16
CONECT      C5     3 C4   C6   H4
CONECT      O2     1 C9
CONECT      C10    4 C1   C11  H6   H7
CONECT      C11    4 C10  C12  C15  H8
CONECT      C12    4 C13  C11  H9   H10
CONECT      C14    4 C13  C15  H14  H13
CONECT      C15    4 C11  C14  H16  H15
CONECT      C17    3 C18  C16  H18
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H3     1 C4
CONECT      H2     1 N2
CONECT      H5     1 C7
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H22    1 C20
CONECT      H21    1 C20
CONECT      H20    1 C20
CONECT      H17    1 C16
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H4     1 C5
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H16    1 C15
CONECT      H15    1 C15
CONECT      H18    1 C17
END   
HET    0H4             50
HETNAM     0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-
HETNAM   2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide
FORMUL      0H4    C20 H22 F3 N3 O2

RESIDUE   0H5     32
CONECT      C4     3 C3   C5   N7
CONECT      C6     3 C1   C5   H1
CONECT      C13    4 O11  H2   H3   H4
CONECT      C8     3 N7   N9   H5
CONECT      C18    3 C14  C17  H6
CONECT      C19    4 N16  H7   H8   H9
CONECT      C1     3 C6   C2   O11
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      C5     3 C4   C6   C10
CONECT      N7     2 C4   C8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N12
CONECT      O11    2 C13  C1
CONECT      N12    3 C10  C14  H12
CONECT      C14    3 C18  N12  N15
CONECT      N15    2 C14  N16
CONECT      N16    3 C19  N15  C17
CONECT      C17    3 C18  N16  H13
CONECT      H1     1 C6
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C8
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 N12
CONECT      H13    1 C17
END   
HET    0H5             32
HETNAM     0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin
HETNAM   2 0H5 e
FORMUL      0H5    C13 H13 N5 O1

RESIDUE   0H6     47
CONECT      C4     4 C2   C5   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C6     4 C7   C5   H5   H6
CONECT      C9     4 C8   C5   H7   H8
CONECT      C13    3 C12  C14  H9
CONECT      C21    3 N1   C22  H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C18    3 C15  O19  O20
CONECT      C16    3 C15  N17  H13
CONECT      N1     3 C21  C2   C24
CONECT      C2     4 C4   N1   C3   H14
CONECT      C3     3 C2   N10  O11
CONECT      C5     4 C4   C6   C9   H15
CONECT      N10    3 C3   C12  H16
CONECT      O11    1 C3
CONECT      C12    3 C13  N10  N17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C18  C16  C14
CONECT      N17    2 C16  C12
CONECT      O19    1 C18
CONECT      O20    2 C18  H18
CONECT      C22    3 C21  N23  C25
CONECT      N23    2 C22  C24
CONECT      C24    3 N1   N23  H19
CONECT      C25    4 C22  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C13
CONECT      H10    1 C21
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C16
CONECT      H14    1 C2
CONECT      H15    1 C5
CONECT      H16    1 N10
CONECT      H17    1 C14
CONECT      H18    1 O20
CONECT      H19    1 C24
END   
HET    0H6             47
HETNAM     0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz
HETNAM   2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
FORMUL      0H6    C18 H19 F3 N4 O3

RESIDUE   0H7     39
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   C11  C17
CONECT      C3     4 C2   C4   C8   H2
CONECT      C4     4 C3   N5   H3   H4
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 N5   C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C3   C7   C9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 N5   C9   H13  H14
CONECT      C11    3 C2   C12  S16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  CL1  S16
CONECT      CL1    1 C14
CONECT      S16    2 C11  C14
CONECT      C17    3 C2   C18  S22
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  CL2  S22
CONECT      CL2    1 C20
CONECT      S22    2 C17  C20
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C18
CONECT      H18    1 C19
END   
HET    0H7             39
HETNAM     0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2
HETNAM   2 0H7 -yl)]methanol
FORMUL      0H7    C16 H17 Cl2 N1 O1 S2

RESIDUE   0H8     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   P    CB2  HA2
CONECT      P      4 CA2  O1P  O2P  O8
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    4 CB2  CD1  HG1 HG24
CONECT      CD1    4 CG3  CE   HD1 HD21
CONECT      CE     4 CD1  NZ   HE1  HE2
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HG1    1 CG3
CONECT     HG24    1 CG3
CONECT      HD1    1 CD1
CONECT     HD21    1 CD1
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      O8     2 P    H35
CONECT      H35    1 O8
END   
HET    0H8             67
HETNAM     0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph
HETNAM   2 0H8 onopentyl]-L-prolinamide
FORMUL      0H8    C19 H35 N4 O8 P1

RESIDUE   0H9     31
CONECT      CAA    4 OAM  H1   H2   H3
CONECT      CAE    3 CAG  CAN  H4
CONECT      CAF    3 CAH  CAN  H5
CONECT      CAG    3 CAE  CAO  H6
CONECT      CAH    3 CAF  CAO  H7
CONECT      CAI    4 CAK  NAL  H8   H9
CONECT      CAJ    4 CAN  NAL  H10  H11
CONECT      CAK    4 CAI  SAP  H12  H13
CONECT      CAN    3 CAE  CAF  CAJ
CONECT      CAO    3 CAG  CAH  OAM
CONECT      NAL    3 CAI  CAJ  H14
CONECT      OAB    1 SAP
CONECT      OAC    2 SAP  H15
CONECT      OAD    1 SAP
CONECT      OAM    2 CAA  CAO
CONECT      SAP    4 CAK  OAB  OAC  OAD
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 NAL
CONECT      H15    1 OAC
END   
HET    0H9             31
HETNAM     0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid
FORMUL      0H9    C10 H15 N1 O4 S1

RESIDUE   0HD     37
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C02  H2
CONECT      C13    3 N12  C21  C14
CONECT      C15    3 C14  C16  C19
CONECT      C20    3 C21  C16  H3
CONECT      C21    3 C13  C20  H4
CONECT      O01    1 C02
CONECT      C02    3 N12  O01  N03
CONECT      N03    3 C02  C04  H5
CONECT      C04    4 N03  C05  H6   H7
CONECT      C05    4 C04  C06  H8   H9
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  C09  H11
CONECT      C09    3 C10  C08  H12
CONECT      C11    3 C10  C06  H13
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C20  N17
CONECT      N17    3 C16  N18  H15
CONECT      N18    2 N17  C19
CONECT      C19    3 C15  N18  H16
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 N03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C05
CONECT      H10    1 C07
CONECT      H11    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C11
CONECT      H14    1 C14
CONECT      H15    1 N17
CONECT      H16    1 C19
END   
HET    0HD             37
HETNAM     0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea
FORMUL      0HD    C16 H16 N4 O1

RESIDUE   0HG     51
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N1     3 CD   CA1  H1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  C7
CONECT      BR     1 C4
CONECT      C11    3 C2   C6   C7
CONECT      C2     3 C11  C3   HC2
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 BR   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 SG   C11  H71  H72
CONECT      N2     3 C1   CA2  H4
CONECT      CA2    4 N2   C8   HA2  HA3
CONECT      C8     3 CA2  O2  OXT1
CONECT      O2     1 C8
CONECT     OXT1    2 C8  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H3     1 N
CONECT      HA1    1 CA1
CONECT      H1     1 N1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HC2    1 C2
CONECT      H31    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0HG             51
HETSYN     0HG S-(p-bromobenzyl)-glutathione
HETNAM     0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-
HETNAM   2 0HG L-cysteinylglycine
FORMUL      0HG    C17 H23 Br1 N3 O6 S1 1+

RESIDUE   0HH     64
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  C11
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      C11    4 SG   C2   H11  H12
CONECT      C2     4 C11  C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   CC   HA2  HA3
CONECT      CC     3 CA2  O2  OXT1
CONECT      O2     1 CC
CONECT     OXT1    2 CC  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0HH             64
HETNAM     0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine
FORMUL      0HH    C19 H35 N3 O6 S1

RESIDUE   0HK     48
CONECT      C28    3 O29  O11  C30
CONECT      O29    1 C28
CONECT      C31    3 C34  S37  C30
CONECT      C32    3 C41  S44  C30
CONECT      C34    3 C31  C35  H1
CONECT      C35    3 C34  C36  H2
CONECT      C36    3 C35  S37  H3
CONECT      C41    3 C32  C42  H4
CONECT      C42    3 C41  C43  H5
CONECT      C43    3 C42  S44  H6
CONECT      O10    2 C8   C9
CONECT      O11    2 C28  C5
CONECT      O33    2 C30  H7
CONECT      S37    2 C31  C36
CONECT      S44    2 C32  C43
CONECT      C1     4 N2   H8   H9   H10
CONECT      C3     4 C4   C9   N2   H11
CONECT      C4     4 C3   C5   H12  H13
CONECT      C5     4 O11  C4   C6   H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   N2   H17
CONECT      C8     4 O10  C7   C9   H18
CONECT      C9     4 O10  C3   C8   H19
CONECT      C12    4 N2   H20  H21  H22
CONECT      C30    4 C28  C31  C32  O33
CONECT      N2     4 C1   C3   C7   C12
CONECT      H1     1 C34
CONECT      H2     1 C35
CONECT      H3     1 C36
CONECT      H4     1 C41
CONECT      H5     1 C42
CONECT      H6     1 C43
CONECT      H7     1 O33
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
END   
HET    0HK             48
HETSYN     0HK Tiotropium
HETNAM     0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy
HETNAM   2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona
HETNAM   3 0HK ne
FORMUL      0HK    C19 H22 N1 O4 S2 1+

RESIDUE   0HL     63
CONECT      CAN    3 CAS  CAG  H1
CONECT      CAS    3 CAN  CAY  CAX
CONECT      CAY    3 CAS  CBC  H2
CONECT      CBC    3 CAY  OBG  CBF
CONECT      OBG    2 CBC  CBI
CONECT      CBI    4 OBG  H3   H4   H5
CONECT      CBF    3 CBC  CBB  H6
CONECT      CBB    3 CBF  CAX  H7
CONECT      CAX    3 CAS  CBB  CAT
CONECT      CAT    3 CAX  CAO  H8
CONECT      CAO    3 CAT  CAG  H9
CONECT      CAG    3 CAN  CAO  SAC
CONECT      SAC    4 CAG  OAH  OAI  N
CONECT      OAH    1 SAC
CONECT      OAI    1 SAC
CONECT      N      3 SAC  CAD  CA
CONECT      CAD    4 N    CAJ  H10  H11
CONECT      CAJ    3 CAD  CAP  CAQ
CONECT      CAP    3 CAJ  CAU  H12
CONECT      CAU    3 CAP  SAV  H13
CONECT      SAV    2 CAU  CAQ
CONECT      CAQ    3 CAJ  SAV  H14
CONECT      CA     4 N    C    CB   H15
CONECT      C      3 CA   O    NAK
CONECT      O      1 C
CONECT      CB     4 CA   CAM  H16  H17
CONECT      CAM    4 CB   NAK  H18  H19
CONECT      NAK    3 C    CAM  CAR
CONECT      CAR    4 NAK  CAW  H20  H21
CONECT      CAW    3 CAR  CAZ  CBA
CONECT      CAZ    3 CAW  CBD  H22
CONECT      CBA    3 CAW  SBE  H23
CONECT      SBE    2 CBA  CBD
CONECT      CBD    3 CAZ  SBE  CBH
CONECT      CBH    3 CBD  NBK  NBJ
CONECT      NBK    2 CBH  H24
CONECT      NBJ    3 CBH  H25  H26
CONECT      H1     1 CAN
CONECT      H2     1 CAY
CONECT      H3     1 CBI
CONECT      H4     1 CBI
CONECT      H5     1 CBI
CONECT      H6     1 CBF
CONECT      H7     1 CBB
CONECT      H8     1 CAT
CONECT      H9     1 CAO
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAP
CONECT      H13    1 CAU
CONECT      H14    1 CAQ
CONECT      H15    1 CA
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 NBK
CONECT      H25    1 NBJ
CONECT      H26    1 NBJ
END   
HET    0HL             63
HETNAM     0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph
HETNAM   2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph
HETNAM   3 0HL ene-2-carboximidamide
FORMUL      0HL    C26 H26 N4 O4 S3

RESIDUE   0HM     55
CONECT      CAB    3 CAC  CAA  H1
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAE  CAA  H5
CONECT      CAA    3 CAB  CAF  CAL
CONECT      CAL    4 CAA  NAG  H6   H7
CONECT      NAG    3 CAL  CAK  CAH
CONECT      CAK    3 NAG  CAJ  H8
CONECT      CAJ    3 CAK  NAI  H9
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAG  NAI  CBD
CONECT      CBD    4 CAH  NAN  H10  H11
CONECT      NAN    3 CBD  CAM  CAO
CONECT      CAM    3 NAN  CAQ  H12
CONECT      CAQ    3 CAM  CAR  H13
CONECT      CAR    3 CAQ  CAP  H14
CONECT      CAP    3 CAR  OBE  CAO
CONECT      OBE    2 CAP  H15
CONECT      CAO    3 NAN  CAP  CAS
CONECT      CAS    3 CAO  OAU  NAT
CONECT      OAU    1 CAS
CONECT      NAT    3 CAS  CAX  H16
CONECT      CAX    3 NAT  CAY  CAW
CONECT      CAY    3 CAX  CAZ  H17
CONECT      CAZ    3 CAY  CBA  H18
CONECT      CAW    3 CAX  CAV  H19
CONECT      CAV    3 CAW  CBA  H20
CONECT      CBA    3 CAZ  CAV  CBB
CONECT      CBB    4 CBA  NBC  H21  H22
CONECT      NBC    3 CBB  H23  H24
CONECT      H1     1 CAB
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CAM
CONECT      H13    1 CAQ
CONECT      H14    1 CAR
CONECT      H15    1 OBE
CONECT      H16    1 NAT
CONECT      H17    1 CAY
CONECT      H18    1 CAZ
CONECT      H19    1 CAW
CONECT      H20    1 CAV
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 NBC
CONECT      H24    1 NBC
END   
HET    0HM             55
HETNAM     0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im
HETNAM   2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium
FORMUL      0HM    C24 H24 N5 O2 1+

RESIDUE   0HN     18
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      OAB    2 CAI  H1
CONECT      CAJ    3 CAI  CAE  CAC
CONECT      CAE    3 CAJ  CAL  H2
CONECT      CAL    3 CAE  OAH  CAK
CONECT      OAH    2 CAL  CAF
CONECT      CAF    4 OAH  OAG  H3   H6
CONECT      OAG    2 CAF  CAK
CONECT      CAK    3 CAL  OAG  CAD
CONECT      CAD    3 CAK  CAC  H4
CONECT      CAC    3 CAJ  CAD  H5
CONECT      H1     1 OAB
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAF
END   
HET    0HN             18
HETSYN     0HN benzo[d][1,3]dioxole-5-carboxylic acid
HETNAM     0HN 1,3-benzodioxole-5-carboxylic acid
FORMUL      0HN    C8 H6 O4

RESIDUE   0HO     16
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      OAB    2 CAI  H1
CONECT      CAJ    3 CAI  CAE  CAC
CONECT      CAE    3 CAJ  CAL  H2
CONECT      CAL    3 CAE  NAG  CAK
CONECT      NAG    2 CAL  SAH
CONECT      SAH    2 NAG  NAF
CONECT      NAF    2 SAH  CAK
CONECT      CAK    3 CAL  NAF  CAD
CONECT      CAD    3 CAK  CAC  H3
CONECT      CAC    3 CAJ  CAD  H4
CONECT      H1     1 OAB
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAC
END   
HET    0HO             16
HETNAM     0HO 2,1,3-benzothiadiazole-5-carboxylic acid
FORMUL      0HO    C7 H4 N2 O2 S1

RESIDUE   0HQ      5
CONECT      C1     3 N1   H1   H2
CONECT      N1     2 C1   N2
CONECT      N2     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C1
END   
HET    0HQ              5
HETSYN     0HQ DIAZOMETHYL GROUP
HETNAM     0HQ diazomethane
FORMUL      0HQ    C1 H2 N2

RESIDUE   0HT     85
CONECT      O      2 C    H47
CONECT      C      4 O    CZ   CA   H48
CONECT      CZ     4 C    N1   HZA  HZB
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      N1     3 CZ   CA1  H
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  CG2  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG11 CG21  HB2
CONECT     CG11    4 CB2 CD11 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CD11    4CG11 HD11 HD12 HD13
CONECT      N3     3 C2   CA3  HN2
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   OXT
CONECT      CB3    4 CA3  CG3 HBC1 HBC2
CONECT      CG3    3 CB3 CD12 CD21
CONECT     CD12    3 CG3  CE1 HD14
CONECT     CD21    3 CG3  CE2 HD21
CONECT      CE1    3CD12  CZ1  HE1
CONECT      CE2    3CD21  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      O3     1 C3
CONECT      CM     4 OXT HMC1 HMC2 HMC3
CONECT      OXT    2 C3   CM
CONECT      HZA    1 CZ
CONECT      HZB    1 CZ
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT      HN2    1 N3
CONECT      HA3    1 CA3
CONECT     HBC1    1 CB3
CONECT     HBC2    1 CB3
CONECT     HD14    1CD12
CONECT     HD21    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H47    1 O
CONECT      H48    1 C
END   
HET    0HT             85
HETNAM     0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va
HETNAM   2 0HT lyl-L-isoleucyl-L-phenylalaninate
FORMUL      0HT    C28 H48 N4 O5

RESIDUE   0HV     35
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C18
CONECT      N07    3 C04  C08  H5
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  N21
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C08  C12  C17
CONECT      C14    3 C12  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C13  C16  H11
CONECT      C18    3 C06  O19  O20
CONECT      O19    2 C18  H12
CONECT      O20    1 C18
CONECT      N21    3 C11  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 O19
END   
HET    0HV             35
HETNAM     0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid
FORMUL      0HV    C17 H12 N2 O4

RESIDUE   0HW     52
CONECT      C11    4 C21  O5   H11  H12
CONECT      C21    4 C11  H21  H22  H23
CONECT      O5     2 C11  C1
CONECT      O1     1 C1
CONECT      C1     3 O5   O1   C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 C2   O2   C4   H31
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   OXT
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      OXT    2 C5   HXT
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    0HW             52
HETSYN     0HW CA030
HETNAM     0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L
HETNAM   2 0HW -proline
FORMUL      0HW    C17 H26 N2 O7

RESIDUE   0HX     41
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   H3   H4   H5
CONECT      C6     4 C11  O1   O2   H6
CONECT      C11    4 C6   C10  N1   H7
CONECT      C7     3 C8   C9   O2
CONECT      C8     3 C7   O3   O4
CONECT      C9     3 C7   C10  H8
CONECT      C10    4 C11  C9   O5   H9
CONECT      C12    3 C13  N1   O6
CONECT      C13    4 C12  H10  H11  H12
CONECT      N1     3 C11  C12  H13
CONECT      C3     4 C4   C2   O1   H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C2     4 C3   C1   H18  H19
CONECT      O1     2 C6   C3
CONECT      O2     2 C6   C7
CONECT      O3     2 C8   H20
CONECT      O4     1 C8
CONECT      O5     2 C10  H21
CONECT      O6     1 C12
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 N1
CONECT      H14    1 C3
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 O3
CONECT      H21    1 O5
END   
HET    0HX             41
HETNAM     0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h
HETNAM   2 0HX ex-4-enopyranosiduronic acid
FORMUL      0HX    C13 H21 N1 O6

RESIDUE   0HY     33
CONECT      O1     1 C2
CONECT      N1     3 C9   H1   H2
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 O1   C1   N5
CONECT      N2     2 C6   C9
CONECT      C3     3 C8   O2   O3
CONECT      N3     2 C4   N4
CONECT      C4     3 N3   C7   C11
CONECT      C5     4 O3   H3   H4   H5
CONECT      C6     3 C1   N2   N4
CONECT      C7     3 C1   C4   O4
CONECT      C8     4 C3   C11  H6   H7
CONECT      N4     3 N3   C6   H14
CONECT      C9     3 N1   N2   N5
CONECT      C10    4 C11  H8   H9   H10
CONECT      N5     3 C2   C9   H11
CONECT      O2     1 C3
CONECT      O3     2 C3   C5
CONECT      C11    4 C4   C8   C10  H12
CONECT      O4     1 C7
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 N5
CONECT      H12    1 C11
CONECT      H14    1 N4
END   
HET    0HY             33
HETNAM     0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri
HETNAM   2 0HY mido[4,5-c]pyridazin-3-yl)butanoate
FORMUL      0HY    C11 H13 N5 O4

RESIDUE   0HZ     38
CONECT      N      3 CA   CD   C1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 N    CA1  O1
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    0HZ             38
HETSYN     0HZ CI-4; [cyclo-(l-Arg-d-Pro)]
HETNAM     0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra
HETNAM   2 0HZ zin-3-yl]propyl}amino)methaniminium
FORMUL      0HZ    C11 H20 N5 O2 1+

RESIDUE   0I5     62
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   C4   CB1  HA1
CONECT      C4     3 CA1  O3   CM
CONECT      O3     1 C4
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    4 CB1  CD   HG1  HG2
CONECT      CD     3 CG1  CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH1
CONECT      CM     4 C4   F1   HM1  HM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HG1    1 CG1
CONECT      HG2    1 CG1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH1    1 CH
CONECT      F1     1 CM
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0I5             62
HETSYN     0I5 Morpholino-Leu-homoPhe-FMK
HETNAM     0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph
HETNAM   2 0I5 olin-4-ylcarbonyl)-L-leucinamide
FORMUL      0I5    C22 H32 F1 N3 O4

RESIDUE   0IN     30
CONECT      CAE    3 CAF  CAG  CAI
CONECT      CAF    4 CAE  CAJ  HAF HAFA
CONECT      CAG    3 CAE  CAH  OAO
CONECT      CAH    3 CAG  NAK  CAM
CONECT      CAI    3 CAE  CAN  HAI
CONECT      CAJ    3 CAF  CAP  CAR
CONECT      NAK    2 CAH  CAQ
CONECT      NAL    2 CAP  CAS
CONECT      CAM    3 CAH  CAN  CAT
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    2 CAG HOAO
CONECT      CAP    3 CAJ  NAL  HAP
CONECT      CAQ    3 NAK  CAV  HAQ
CONECT      CAR    3 CAJ  CAU  HAR
CONECT      CAS    3 NAL  CAU  HAS
CONECT      CAT    3 CAM  CAV  HAT
CONECT      CAU    3 CAR  CAS  HAU
CONECT      CAV    3 CAQ  CAT  HAV
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT     HOAO    1 OAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    0IN             30
HETNAM     0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol
FORMUL      0IN    C15 H12 N2 O1

RESIDUE   0IT     63
CONECT      C3     4 S    C11  H11  H2A
CONECT      S      4 C3   O2S  O1S  N
CONECT      C11    3 C3   C6   C21
CONECT      C6     3 C11  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C31  H4
CONECT      C31    3 C4   C21  H3
CONECT      C21    3 C11  C31  H21
CONECT      O2S    1 S
CONECT      O1S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N1   HD1  HD2
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 CD   C    CA1
CONECT      CA1    4 N1   C1   HA2  HA3
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H2
CONECT      CA2    4 N2   C2   CB1  HA1
CONECT      C2     3 CA2  O2   HXT
CONECT      O2     1 C2
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      H11    1 C3
CONECT      H2A    1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C31
CONECT      H21    1 C21
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      HXT    1 C2
CONECT      H2     1 N2
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    0IT             63
HETSYN     0IT CVS1578
HETNAM     0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi
HETNAM   2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin
HETNAM   3 0IT ium
FORMUL      0IT    C20 H31 N6 O5 S1 1+

RESIDUE   0IU     98
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    CA
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      N1     3 C3   CA   CB
CONECT      C3     3 N1   O1   CN
CONECT      O1     1 C3
CONECT      CA     4 C    N1   HA2  HA3
CONECT      CB     4 N1   CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 O2   CA1  N2
CONECT      O2     1 C4
CONECT      CA1    4 C4   CN   CB1  HA
CONECT      CN     4 C3   CA1  HN2  HN3
CONECT      CB1    4 CA1  CG1  HB1  HB2
CONECT      CG1    3 CB1 CD21  ND1
CONECT     CD21    3 CG1  SE2 HD21
CONECT      SE2    2CD21 CE11
CONECT     CE11    3 SE2  ND1  NZ
CONECT      ND1    2 CG1 CE11
CONECT      NZ     3CE11 HNZ1 HNZ2
CONECT      C11    4 C21  O11  C12 H121
CONECT      C21    4 C11  C31  N2   H2
CONECT      C31    4 C21  C1'  H31  H32
CONECT      C1'    4 C31  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C4   C21 HN22
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C22  O12 H122
CONECT      C22    4 C12  C32 H211 H221
CONECT      C32    4 C22  C41  C5   H3
CONECT      C41    4 C32  H41  H42  H43
CONECT      C5     4 C32  H51  H52  H53
CONECT      O12    2 C12 HO11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA     1 CA1
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT     HD21    1CD21
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT     H121    1 C11
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN22    1 N2
CONECT      HO1    1 O11
CONECT     H122    1 C12
CONECT     H211    1 C22
CONECT     H221    1 C22
CONECT      H3     1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HO11    1 O12
END   
HET    0IU             98
HETSYN     0IU P2-P3 butanediamide renin inhibitor (1)
HETNAM     0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,
HETNAM   2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N
HETNAM   3 0IU ~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyle
HETNAM   4 0IU thyl]butanediamide
FORMUL      0IU    C34 H53 N5 O5 S1

RESIDUE   0IV     69
CONECT      C      4 C1   S    H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C    O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    CB   C7   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N1   HD1  HD2
CONECT      C7     3 CA   O    N1
CONECT      O      1 C7
CONECT      N1     3 CD   C7   CA1
CONECT      CA1    4 N1   C8   HA2  HA3
CONECT      C8     3 CA1  O1   N2
CONECT      O1     1 C8
CONECT      C21    4 C31  C11  H21  H22
CONECT      C31    4 C21  NE   H31  H32
CONECT      N2     3 C8   CA2  HN2
CONECT      CA2    4 N2   C9   CB1  HA1
CONECT      C9     3 CA2  O2   H99
CONECT      O2     1 C9
CONECT      CB1    4 CA2  CG1  HB1 HB21
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C31  CZ   CD1
CONECT      C11    4 C21  CG1  H11  H12
CONECT      CG1    4 CB1  C11  CD1  HG
CONECT      CD1    4 NE   CG1 HD11 HD21
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      HN2    1 N2
CONECT      HA1    1 CA2
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD21    1 CD1
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      H99    1 C9
END   
HET    0IV             69
HETSYN     0IV CVS1694
HETNAM     0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-
HETNAM   2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro
HETNAM   3 0IV pan-2-yl}acetamide
FORMUL      0IV    C23 H34 N6 O5 S1

RESIDUE   0IW     81
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    4 C21  S1   H11 H221
CONECT      C21    4 C11  C31 H211  H24
CONECT      C31    4 C21  N2   C4   H3
CONECT      N2     3 C1   C31  HN2
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C1' H511 H521
CONECT      C1'    3 C51  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C12    3 C22  C61  H1
CONECT      C22    3 C12  C32  H2
CONECT      C32    3 C22  C41  H33
CONECT      C41    3 C32  S1   C52
CONECT      S1     4 C11  C41  O11  O2
CONECT      O11    1 S1
CONECT      O2     1 S1
CONECT      C52    3 C41  C61  H5
CONECT      C61    3 C12  C52  H6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C11
CONECT     H221    1 C11
CONECT     H211    1 C21
CONECT      H24    1 C21
CONECT      H3     1 C31
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C12
CONECT      H2     1 C22
CONECT      H33    1 C32
CONECT      H5     1 C52
CONECT      H6     1 C61
END   
HET    0IW             81
HETSYN     0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a
HETSYN   2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]-
HETSYN   3 0IW 2-phenylethyl]amide, bound form
HETNAM     0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe
HETNAM   2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
FORMUL      0IW    C32 H40 N4 O4 S1

RESIDUE   0J0     57
CONECT      C13    3 C12  N14  H13
CONECT      C15    4 C21  N14  C16  H15
CONECT      C17    4 C18  N22  C16  H17
CONECT      C20    4 C21  C19  N22  H20
CONECT      C21    4 C15  C20  H21 H21A
CONECT      C24    4 N22  H24 H24A H24B
CONECT      C28    3 O29  N02  C27
CONECT      O29    1 C28
CONECT      N02    3 C28  C01  C03
CONECT      C01    4 N02  H01 H01A H01B
CONECT      C27    3 C28  C09  H27
CONECT      C09    3 C27  C08  O10
CONECT      C08    3 C09  C07  C03
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 N02  C08  C04
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C13  C11  N26
CONECT      N26    2 C12  N25
CONECT      N25    2 N26  N14
CONECT      N14    3 C13  C15  N25
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N22    4 C17  C20  C24  C23
CONECT      C23    4 N22  H23 H23A H23B
CONECT      C16    4 C15  C17  H16 H16A
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H27    1 C27
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    0J0             57
HETNAM     0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro
HETNAM   2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon
HETNAM   3 0J0 iabicyclo[3.2.1]octane
FORMUL      0J0    C22 H28 N5 O2 1+

RESIDUE   0J2     30
CONECT      C1     4 C3   C4   H1   H2
CONECT      C2     4 C4   H3   H4   H5
CONECT      C3     3 C1   O1   O2
CONECT      O1     2 C3   H6
CONECT      O2     1 C3
CONECT      N1     2 N2   C8
CONECT      N2     3 N1   C7   H11
CONECT      O3     1 C5
CONECT      C4     4 C1   C2   C8   H7
CONECT      N3     3 C10  H8   H9
CONECT      C5     3 O3   C6   N4
CONECT      C6     3 C5   C7   C9
CONECT      N4     3 C5   C10  H10
CONECT      C7     3 N2   C6   N5
CONECT      C8     3 N1   C4   C9
CONECT      C9     3 C6   C8   O4
CONECT      N5     2 C7   C10
CONECT      O4     1 C9
CONECT      C10    3 N3   N4   N5
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 O1
CONECT      H7     1 C4
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 N4
CONECT      H11    1 N2
END   
HET    0J2             30
HETNAM     0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,
HETNAM   2 0J2 5-c]pyridazin-3-yl)butanoic acid
FORMUL      0J2    C10 H11 N5 O4

RESIDUE   0J3     54
CONECT      CAQ    4 CAO  NBE  H1   H2
CONECT      CAO    4 CAQ  NBD  H3   H4
CONECT      NBD    3 CAO  CAA  CAP
CONECT      CAA    4 NBD  H6   H7   H8
CONECT      CAP    4 NBD  CAR  H9   H10
CONECT      CAR    4 CAP  NBE  H11  H12
CONECT      NBE    3 CAQ  CAR  CAX
CONECT      CAX    3 NBE  CAM  CAJ
CONECT      CAM    3 CAX  CBB  H13
CONECT      CBB    3 CAM  CBA  CAZ
CONECT      CAJ    3 CAX  NAT  H14
CONECT      NAT    2 CAJ  CBA
CONECT      CBA    3 CBB  NAT  CAN
CONECT      CAN    3 CBA  CAY  H15
CONECT      CAY    3 CAN  CBF  CAL
CONECT      CBF    4 CAY  FAE  FAF  FAD
CONECT      FAE    1 CBF
CONECT      FAF    1 CBF
CONECT      FAD    1 CBF
CONECT      CAL    3 CAY  CAZ  H16
CONECT      CAZ    3 CBB  CAL  NAU
CONECT      NAU    3 CAZ  CAS  H17
CONECT      CAS    4 NAU  CAV  H18  H19
CONECT      CAV    3 CAS  CAK  CAH
CONECT      CAK    3 CAV  CAW  H20
CONECT      CAH    3 CAV  CAG  H21
CONECT      CAG    3 CAH  CAI  H22
CONECT      CAI    3 CAG  CAW  H23
CONECT      CAW    3 CAK  CAI  NBC
CONECT      NBC    3 CAW  OAC  OAB
CONECT      OAC    1 NBC
CONECT      OAB    1 NBC
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAN
CONECT      H16    1 CAL
CONECT      H17    1 NAU
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAG
CONECT      H23    1 CAI
END   
HET    0J3             54
HETNAM     0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo
HETNAM   2 0J3 romethyl)quinolin-5-amine
FORMUL      0J3    C22 H22 F3 N5 O2

RESIDUE   0J4     27
CONECT      O1     1 C4
CONECT      C4     3 O1   N1   C3
CONECT      N1     3 C4   C1   H4
CONECT      C1     3 N1   N5   N2
CONECT      N5     3 C1   H1   H2
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   N3
CONECT      C3     3 C4   C2   C6
CONECT      C6     3 C3   O2   C5
CONECT      O2     1 C6
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   C5
CONECT      C5     3 C6   N4   C7
CONECT      C7     4 C5   C10  C8   H5
CONECT      C10    4 C7   H6   H7   H8
CONECT      C8     3 C7   O4   O3
CONECT      O4     2 C8   H9
CONECT      O3     1 C8
CONECT      H1     1 N5
CONECT      H2     1 N5
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 O4
CONECT      H4     1 N1
CONECT      H3     1 N3
END   
HET    0J4             27
HETNAM     0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,
HETNAM   2 0J4 5-c]pyridazin-3-yl)propanoic acid
FORMUL      0J4    C9 H9 N5 O4

RESIDUE   0J5     24
CONECT      O4     2 C8   H1
CONECT      C8     3 O4   O3   C7
CONECT      O3     1 C8
CONECT      C7     4 C8   C5   H2   H3
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C5   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   O1   N1
CONECT      O1     1 C4
CONECT      N4     2 C5   N3
CONECT      N3     3 N4   C2   H4
CONECT      C2     3 C3   N3   N2
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N5   N1
CONECT      N5     3 C1   H5   H6
CONECT      N1     3 C4   C1   H7
CONECT      H1     1 O4
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H5     1 N5
CONECT      H6     1 N5
CONECT      H7     1 N1
CONECT      H4     1 N3
END   
HET    0J5             24
HETNAM     0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr
HETNAM   2 0J5 idazin-3-yl)acetic acid
FORMUL      0J5    C8 H7 N5 O4

RESIDUE   0J6     34
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H1
CONECT      C19    3 C20  C23  C18
CONECT      C23    3 C19  N22  H2
CONECT      N22    3 C23  N21  H3
CONECT      N21    2 N22  C18
CONECT      C18    3 C19  N21  C17
CONECT      C17    3 C18  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      N12    3 C13  C8   H6
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C6   H10
CONECT      C6     3 C7   C11  C2
CONECT      C2     3 C6   N3   N1
CONECT      N3     3 C2   N4   H11
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N1
CONECT      N1     2 C2   N5
CONECT      H1     1 C20
CONECT      H2     1 C23
CONECT      H3     1 N22
CONECT      H4     1 C17
CONECT      H5     1 C16
CONECT      H6     1 N12
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 N3
END   
HET    0J6             34
HETNAM     0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid
HETNAM   2 0J6 e
FORMUL      0J6    C15 H11 N7 O1

RESIDUE   0J7     39
CONECT      O26    1 C13
CONECT      C13    3 O26  N12  C14
CONECT      N12    3 C13  C8   H1
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C6   H5
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   N4   N1
CONECT      N4     3 C5   N3   H6
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   N1
CONECT      N1     2 C5   N2
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C16  H9
CONECT      C16    3 C17  C15  C20
CONECT      C15    3 C14  C16  H10
CONECT      C20    3 C16  N25  N21
CONECT      N25    2 C20  C24
CONECT      C24    3 N25  C23  H11
CONECT      C23    3 C24  C22  H12
CONECT      C22    3 C23  N21  H13
CONECT      N21    2 C20  C22
CONECT      H1     1 N12
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N4
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C15
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C22
END   
HET    0J7             39
HETNAM     0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam
HETNAM   2 0J7 ide
FORMUL      0J7    C18 H13 N7 O1

RESIDUE   0J8     57
CONECT      C4     3 C5   N3   NAS
CONECT      C5     3 C4   C6   CAL
CONECT      C6     3 C5   N1   NAX
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAP    4 CAN  CBG  H1   H2
CONECT      CAN    4 CAP  NAW  H3   H4
CONECT      NAW    3 CAN  CAO  H5
CONECT      CAO    4 NAW  CAQ  H7   H8
CONECT      CAQ    4 CAO  CBG  H9   H10
CONECT      CBG    4 CAP  CAQ  NBI  H11
CONECT      NBI    3 CBG  CAM  NAT
CONECT      CAM    3 NBI  CBA  H12
CONECT      NAT    2 NBI  CAJ
CONECT      CAJ    3 NAT  CBA  H13
CONECT      CBA    3 CAM  CAJ  CAZ
CONECT      CAZ    3 CBA  CAL  CAI
CONECT      CAL    3 C5   CAZ  H14
CONECT      CAI    3 CAZ  NAS  H15
CONECT      NAS    2 C4   CAI
CONECT      C2     3 N1   N3   CBJ
CONECT      CBJ    4 C2   FAD  FAE  FAC
CONECT      FAD    1 CBJ
CONECT      FAE    1 CBJ
CONECT      FAC    1 CBJ
CONECT      NAX    3 C6   CAR  H16
CONECT      CAR    4 NAX  CAY  H17  H18
CONECT      CAY    3 CAR  CAK  CAG
CONECT      CAK    3 CAY  CBB  H19
CONECT      CAG    3 CAY  CAF  H20
CONECT      CAF    3 CAG  CAH  H21
CONECT      CAH    3 CAF  CBB  H22
CONECT      CBB    3 CAK  CAH  NBH
CONECT      NBH    3 CBB  OAB  OAA
CONECT      OAB    1 NBH
CONECT      OAA    1 NBH
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 NAW
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CBG
CONECT      H12    1 CAM
CONECT      H13    1 CAJ
CONECT      H14    1 CAL
CONECT      H15    1 CAI
CONECT      H16    1 NAX
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAK
CONECT      H20    1 CAG
CONECT      H21    1 CAF
CONECT      H22    1 CAH
END   
HET    0J8             57
HETNAM     0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl
HETNAM   2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
FORMUL      0J8    C23 H21 F3 N8 O2

RESIDUE   0J9     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAW
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAX  H2   H3   H4
CONECT      CAB    4 CAX  H5   H6   H7
CONECT      CAC    4 CAX  H8   H9   H10
CONECT      NAD    3 C6   H11  H12
CONECT      CAE    3 CAF  CAJ  H13
CONECT      CAF    3 CAE  CAL  H14
CONECT      CAI    3 CAQ  CAG  H15
CONECT      CAJ    3 CAE  CAS  H16
CONECT      CAK    3 CAS  CAG  H17
CONECT      CAL    3 CAF  CAT  H18
CONECT      NAO    2 CAR  NAW
CONECT      CAQ    3 CAI  CAR  CAT
CONECT      CAR    3 C5   NAO  CAQ
CONECT      CAS    3 CAJ  CAK  CAT
CONECT      CAT    3 CAL  CAQ  CAS
CONECT      NAW    3 C4   NAO  CAX
CONECT      CAX    4 CAA  CAB  CAC  NAW
CONECT      CAG    3 CAI  CAK  H19
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 NAD
CONECT      H12    1 NAD
CONECT      H13    1 CAE
CONECT      H14    1 CAF
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAG
END   
HET    0J9             43
HETNAM     0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri
HETNAM   2 0J9 midin-4-amine
FORMUL      0J9    C19 H19 N5

RESIDUE   0JA     57
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C23
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   O6   C22
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   N21
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  C20
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S19
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  C18  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C16  C17  H9   H10
CONECT      S19    2 C12  C20
CONECT      C20    3 C10  S19  N21
CONECT      N21    2 C7   C20
CONECT      C22    3 C5   C23  H11
CONECT      C23    3 C2   C22  N24
CONECT      N24    3 C23  C25  H12
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H13
CONECT      C29    3 C28  C30  H14
CONECT      C30    3 C29  C31  H15
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C27  C31  CL3
CONECT      CL3    1 C32
CONECT      C34    4 C31  C35  C36  C37
CONECT      C35    4 C34  C36  H16  H17
CONECT      C36    4 C34  C35  H18  H19
CONECT      C37    2 C34  N38
CONECT      N38    1 C37
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C22
CONECT      H12    1 N24
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C36
CONECT      H19    1 C36
END   
HET    0JA             57
HETNAM     0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc
HETNAM   2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f
HETNAM   3 0JA luorophenyl]benzamide
FORMUL      0JA    C27 H19 Cl1 F1 N5 O3 S1

RESIDUE   0JB     34
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  N21  C19
CONECT      N21    3 C20  C22  H1
CONECT      C22    3 N21  N23  H2
CONECT      N23    2 C22  C19
CONECT      C19    3 C20  N23  C18
CONECT      C18    3 C19  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      N12    3 C13  C8   H7
CONECT      C8     3 N12  C7   C9
CONECT      C7     3 C8   C6   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C2
CONECT      C2     3 C6   N3   N1
CONECT      N3     3 C2   N4   H12
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N1
CONECT      N1     2 C2   N5
CONECT      H1     1 N21
CONECT      H2     1 C22
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 N12
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 N3
END   
HET    0JB             34
HETNAM     0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo
HETNAM   2 0JB xamide
FORMUL      0JB    C15 H11 N7 O1

RESIDUE   0JC     28
CONECT      PT1    4 N1   N2   I1   I2
CONECT      N1     4 PT1  C1   H1   H14
CONECT      N2     4 PT1  C2   H2   H16
CONECT      C1     4 N1   C2   H3   H4
CONECT      C2     4 N2   C1   H5   H6
CONECT      I1     2 PT1  PT2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H1     1 N1
CONECT      H14    1 N1
CONECT      H2     1 N2
CONECT      H16    1 N2
CONECT      I2     2 PT1  PT2
CONECT      PT2    4 I1   I2   N3   N4
CONECT      N3     4 PT2  C8   H9   H10
CONECT      N4     4 PT2  C9   H11  H12
CONECT      C8     4 N3   C9   H51  H7
CONECT      C9     4 N4   C8   H61  H8
CONECT      H51    1 C8
CONECT      H61    1 C9
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H11    1 N4
CONECT      H12    1 N4
END   
HET    0JC             28
HETNAM     0JC Di-mu-iodobis(ethylenediamine)diplatinum(II)
FORMUL      0JC    C4 H16 I2 N4 Pt2 2+

RESIDUE   0JD     21
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAB  CAM
CONECT      OAB    1 CAJ
CONECT      CAM    4 CAJ  OAI  CAG  H2
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAF  CAK
CONECT      CAF    3 CAL  CAD  H3
CONECT      CAD    3 CAF  CAC  H4
CONECT      CAC    3 CAD  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAL  CAE  OAH
CONECT      OAH    2 CAK  CAG
CONECT      CAG    4 CAM  OAH  H7   H8
CONECT      H1     1 OAA
CONECT      H2     1 CAM
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAG
END   
HET    0JD             21
HETNAM     0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
FORMUL      0JD    C9 H8 O4

RESIDUE   0JE     47
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  OAX  H4   H5
CONECT      OAX    2 CAY  CAB
CONECT      CAB    3 OAX  CAC  CAA
CONECT      CAC    3 CAB  CAI  H6
CONECT      CAA    3 CAB  FAW  CAD
CONECT      FAW    1 CAA
CONECT      CAD    3 CAA  CAH  H7
CONECT      CAH    3 CAD  NAG  CAI
CONECT      NAG    3 CAH  CAF  H8
CONECT      CAI    3 CAC  CAH  NAE
CONECT      NAE    2 CAI  CAF
CONECT      CAF    3 NAG  NAE  CAJ
CONECT      CAJ    3 CAF  NAK  CAN
CONECT      NAK    3 CAJ  NAL  H10
CONECT      NAL    2 NAK  CAM
CONECT      CAM    3 NAL  CAN  H11
CONECT      CAN    3 CAJ  CAM  NAO
CONECT      NAO    3 CAN  CAP  H12
CONECT      CAP    3 NAO  OAR  NAQ
CONECT      OAR    1 CAP
CONECT      NAQ    3 CAP  CAU  CAS
CONECT      CAU    4 NAQ  CAV  H13  H14
CONECT      CAV    4 CAU  H15  H16  H17
CONECT      CAS    4 NAQ  CAT  H18  H19
CONECT      CAT    4 CAS  H20  H21  H22
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 NAG
CONECT      H10    1 NAK
CONECT      H11    1 CAM
CONECT      H12    1 NAO
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAV
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAT
END   
HET    0JE             47
HETNAM     0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo
HETNAM   2 0JE l-4-yl]-1,1-diethylurea
FORMUL      0JE    C17 H21 F1 N6 O2

RESIDUE   0JF     69
CONECT      C24    4 O2   H1   H2   H3
CONECT      O2     2 C24  C5
CONECT      C5     3 O2   C6   C4
CONECT      C6     3 C5   C1   H4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   C25
CONECT      C25    4 O3   H5   H6   H7
CONECT      C3     3 C4   O4   C2
CONECT      O4     2 C3   C26
CONECT      C26    4 O4   H8   H9   H10
CONECT      C2     3 C3   C1   H11
CONECT      C1     3 C6   C2   N5
CONECT      N5     3 C1   C16  H12
CONECT      C16    3 N5   N2   N1
CONECT      N2     2 C16  C13
CONECT      N1     2 C16  C15
CONECT      C15    3 N1   C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 N2   C14  N3
CONECT      N3     3 C13  C19  C18
CONECT      C19    4 N3   C20  H15  H16
CONECT      C18    4 N3   C17  H17  H18
CONECT      C17    4 C18  C21  H19  H20
CONECT      C21    4 C17  C20  H21  H22
CONECT      C20    4 C19  C21  C22  H23
CONECT      C22    3 C20  O1   N4
CONECT      O1     1 C22
CONECT      N4     3 C22  C23  H24
CONECT      C23    4 N4   C7   H25  H26
CONECT      C7     3 C23  C8   C12
CONECT      C8     3 C7   C9   H27
CONECT      C9     3 C8   C10  H28
CONECT      C10    3 C9   C27  C11
CONECT      C27    4 C10  H29  H30  H31
CONECT      C11    3 C10  C12  H32
CONECT      C12    3 C7   C11  H33
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C6
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C2
CONECT      H12    1 N5
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C20
CONECT      H24    1 N4
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C8
CONECT      H28    1 C9
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C11
CONECT      H33    1 C12
END   
HET    0JF             69
HETNAM     0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a
HETNAM   2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide
FORMUL      0JF    C27 H33 N5 O4

RESIDUE   0JG     50
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N29
CONECT      C03    3 C02  C04  C19
CONECT      C04    3 C03  N05  N27
CONECT      N05    3 C04  C06  C10
CONECT      C06    3 N05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    4 C07  O09  H5   H6
CONECT      O09    2 C08  H7
CONECT      C10    3 N05  C11  C19
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    4 C11  C13  C17  H10
CONECT      C13    3 C12  O14  O16
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H11  H12  H13
CONECT      O16    1 C13
CONECT      C17    2 C12  N18
CONECT      N18    1 C17
CONECT      C19    3 C03  C10  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H16  H17  H18
CONECT      C25    3 C23  C26  H19
CONECT      C26    3 C20  C25  H20
CONECT      N27    2 C04  C28
CONECT      C28    3 N27  N29  H21
CONECT      N29    2 C02  C28
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 O09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
END   
HET    0JG             50
HETSYN     0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-
HETSYN   2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
HETNAM     0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]
HETNAM   2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-
HETNAM   3 0JG cyanopropanoate
FORMUL      0JG    C21 H21 N5 O3

RESIDUE   0JH     61
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N32
CONECT      C03    3 C02  C04  C22
CONECT      C04    3 C03  N05  N30
CONECT      N05    3 C04  C06  C10
CONECT      C06    4 N05  C07  H3   H4
CONECT      C07    4 C06  C08  H5   H6
CONECT      C08    4 C07  O09  H7   H8
CONECT      O09    2 C08  H9
CONECT      C10    3 N05  C11  C22
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    4 C11  C13  C20  H12
CONECT      C13    3 C12  O14  O19
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C17  C18
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 C15  H16  H17  H18
CONECT      C18    4 C15  H19  H20  H21
CONECT      O19    1 C13
CONECT      C20    2 C12  N21
CONECT      N21    1 C20
CONECT      C22    3 C03  C10  C23
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C25  H22
CONECT      C25    3 C24  C26  H23
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H24  H25  H26
CONECT      C28    3 C26  C29  H27
CONECT      C29    3 C23  C28  H28
CONECT      N30    2 C04  C31
CONECT      C31    3 N30  N32  H29
CONECT      N32    2 C02  C31
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 O09
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C31
END   
HET    0JH             61
HETSYN     0JH (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl
HETSYN   2 0JH -7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, boun
HETSYN   3 0JH d form
HETNAM     0JH tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-met
HETNAM   2 0JH hylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop
HETNAM   3 0JH anoate
FORMUL      0JH    C24 H29 N5 O3

RESIDUE   0JJ     45
CONECT      C7     4 C5   H1   H2   H3
CONECT      C5     3 C7   C6   N2
CONECT      C6     3 C5   C4   H4
CONECT      N2     2 C5   S1
CONECT      S1     2 N2   C4
CONECT      C4     3 C6   S1   C3
CONECT      C3     3 C4   C1   N1
CONECT      C1     3 C3   C2   H5
CONECT      C2     3 C1   C8   H6
CONECT      N1     2 C3   N3
CONECT      N3     3 N1   C8   C9
CONECT      C8     3 C2   N3   N4
CONECT      N4     2 C8   N5
CONECT      N5     2 N4   C9
CONECT      C9     3 N3   N5   C10
CONECT      C10    4 C9   N6   H7   H8
CONECT      N6     3 C10  C11  H9
CONECT      C11    3 N6   C12  C14
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  N7   H11
CONECT      N7     2 C13  C15
CONECT      C15    3 N7   C16  C14
CONECT      C16    3 C15  C17  H12
CONECT      C14    3 C11  C15  N8
CONECT      N8     2 C14  C18
CONECT      C18    3 N8   C17  H13
CONECT      C17    3 C16  C18  O1
CONECT      O1     2 C17  C19
CONECT      C19    4 O1   H14  H15  H16
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N6
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
END   
HET    0JJ             45
HETNAM     0JJ 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triaz
HETNAM   2 0JJ olo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-ami
HETNAM   3 0JJ ne
FORMUL      0JJ    C19 H16 N8 O1 S1

RESIDUE   0JK     44
CONECT      C18    3 C17  C13  H1
CONECT      C17    3 C18  C21  C16
CONECT      C21    3 C17  C20  H2
CONECT      C20    3 C21  C19  H3
CONECT      C19    3 C20  N5   H4
CONECT      N5     2 C19  C16
CONECT      C16    3 C17  N5   C15
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  N4   H7   H8
CONECT      N4     3 C12  C10  N3
CONECT      C10    3 N4   C11  C9
CONECT      C11    3 C10  O1   N1
CONECT      O1     1 C11
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   C9
CONECT      C9     3 C10  N2   C8
CONECT      C8     4 C9   C7   H9   H10
CONECT      C7     4 C8   N1   H11  H12
CONECT      N1     3 C11  C7   C4
CONECT      C4     3 N1   C3   C5
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      C5     3 C4   C6   H17
CONECT      H1     1 C18
CONECT      H2     1 C21
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C6
CONECT      H17    1 C5
END   
HET    0JK             44
HETNAM     0JK 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H-
HETNAM   2 0JK [1,2,3]triazolo[4,5-c]pyridin-4-one
FORMUL      0JK    C21 H17 N5 O1

RESIDUE   0JL     55
CONECT      CBF    4 CBE  H1   H2   H3
CONECT      CBE    3 CBF  CBB  NBD
CONECT      CBB    3 CBE  CBA  H4
CONECT      NBD    2 CBE  S
CONECT      S      2 NBD  CBA
CONECT      CBA    3 CBB  S    NAZ
CONECT      NAZ    3 CBA  CAT  CAY
CONECT      CAT    3 NAZ  CAS  OBG
CONECT      CAS    3 CAT  CAW  NAR
CONECT      OBG    1 CAT
CONECT      CAY    3 NAZ  CAX  H6
CONECT      CAX    3 CAY  CAW  H7
CONECT      CAW    3 CAS  CAX  NAV
CONECT      NAV    2 CAW  NAU
CONECT      NAU    2 NAV  NAR
CONECT      NAR    3 CAS  NAU  CAP
CONECT      CAP    4 NAR  CAQ  CAO  H8
CONECT      CAQ    4 CAP  H9   H10  H11
CONECT      CAO    3 CAP  CAI  CAN
CONECT      CAI    3 CAO  CAH  H12
CONECT      CAH    3 CAI  CAG  CAL
CONECT      CAG    3 CAH  CAF  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAM    3 CAN  CAL  H15
CONECT      CAL    3 CAH  CAM  NAK
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 NAK  CAF  H16
CONECT      CAF    3 CAG  CAJ  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    4 OAE  CAC  H17  H18
CONECT      CAC    4 CAD  OAB  H19  H20
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB  H21  H22  H23
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBF
CONECT      H4     1 CBB
CONECT      H6     1 CAY
CONECT      H7     1 CAX
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAN
CONECT      H15    1 CAM
CONECT      H16    1 CAJ
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
END   
HET    0JL             55
HETNAM     0JL 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3
HETNAM   2 0JL -methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazol
HETNAM   3 0JL o[4,5-c]pyridin-4-one
FORMUL      0JL    C23 H22 N6 O3 S1

RESIDUE   0JM     46
CONECT      O5     2 C16  H1
CONECT      C16    3 O5   O1   C13
CONECT      O1     1 C16
CONECT      C13    4 C16  C12  N2   H2
CONECT      C12    4 C13  C14  C15  S1
CONECT      C14    4 C12  H3   H4   H5
CONECT      C15    4 C12  H6   H7   H8
CONECT      S1     2 C12  C11
CONECT      N2     3 C13  C11  C10
CONECT      C11    4 S1   N2   C9   H10
CONECT      C10    4 N2   O4   C9   H11
CONECT      O4     2 C10  H12
CONECT      C9     4 C11  C10  N1   H13
CONECT      N1     3 C9   C8   H14
CONECT      C8     3 N1   O6   C7
CONECT      O6     1 C8
CONECT      C7     4 C8   C17  C1   H15
CONECT      C17    3 C7   O2   O3
CONECT      O2     2 C17  H16
CONECT      O3     1 C17
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H17
CONECT      C2     3 C1   C3   H18
CONECT      C3     3 C2   C4   H19
CONECT      C4     3 C3   C5   H20
CONECT      C5     3 C6   C4   H21
CONECT      H1     1 O5
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 O4
CONECT      H13    1 C9
CONECT      H14    1 N1
CONECT      H15    1 C7
CONECT      H16    1 O2
CONECT      H17    1 C6
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C5
END   
HET    0JM             46
HETSYN     0JM Carbenicillin
HETNAM     0JM (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-
HETNAM   2 0JM 7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan
HETNAM   3 0JM e-2-carboxylic acid
FORMUL      0JM    C17 H20 N2 O6 S1

RESIDUE   0JN     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAX
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAY  H2   H3   H4
CONECT      CAB    4 CAY  H5   H6   H7
CONECT      CAE    3 CAF  CAI  H8
CONECT      CAF    3 CAE  CAK  H9
CONECT      CAG    3 CAH  CAJ  H10
CONECT      CAH    3 CAG  CAR  H11
CONECT      CAI    3 CAE  CAT  H12
CONECT      CAJ    3 CAG  CAT  H13
CONECT      CAR    3 CAH  CAM  CAU
CONECT      CAS    3 C5   NAP  CAM
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      NAX    3 C4   CAY  NAP
CONECT      CAY    4 CAA  CAB  NAX  CAC
CONECT      CAC    4 CAY  H14  H15  H16
CONECT      NAP    2 CAS  NAX
CONECT      NAD    3 C6   H17  H18
CONECT      CAM    4 CAR  CAS  H19  H20
CONECT      CAU    3 CAR  CAT  CAK
CONECT      CAK    3 CAF  CAU  H21
CONECT      H1     1 C2
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 NAD
CONECT      H18    1 NAD
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAK
END   
HET    0JN             46
HETNAM     0JN 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-
HETNAM   2 0JN d]pyrimidin-4-amine
FORMUL      0JN    C20 H21 N5

RESIDUE   0JO     34
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     3 C    CB   N
CONECT      CB     3 CA   H2   H3
CONECT      N      2 CA   C4A
CONECT      C4A    3 N    C4   H4
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H5
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2   H6   H7   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H9
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4  H10  H11
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP3  OP1  OP2
CONECT      OP3    1 P
CONECT      OP1    2 P    H12
CONECT      OP2    2 P    H13
CONECT      H1     1 OXT
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 C4A
CONECT      H5     1 O3
CONECT      H6     1 C2A
CONECT      H7     1 C2A
CONECT      H8     1 C2A
CONECT      H9     1 C6
CONECT      H10    1 C5A
CONECT      H11    1 C5A
xxCONECT      H12    1 OP1
xxCONECT      H13    1 OP2
END   
HET    0JO             34
HETNAM     0JO 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr
HETNAM   2 0JO idin-4-yl}methylidene]amino}prop-2-enoic acid
FORMUL      0JO    C11 H13 N2 O7 P1

RESIDUE   0JP     37
CONECT      C17    3 C16  C18  H17
CONECT      C2     3 C3   C1   H2
CONECT      C11    3 C10  N12  H11
CONECT      C7     3 N8   N6   H7
CONECT      C13    3 N12  S14  H13
CONECT      C16    3 C17  C3   C15
CONECT      C3     3 C2   C16  C4
CONECT      C18    3 C17  C1   O19
CONECT      C1     3 C2   C18  O20
CONECT      C9     3 C15  C10  N8
CONECT      C15    3 C16  C9   N6
CONECT      C10    3 C11  C9   S14
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   N6   H52  H51
CONECT      C22    4 O19 H223 H221 H222
CONECT      C21    4 O20 H213 H212 H211
CONECT      N12    2 C11  C13
CONECT      N8     2 C7   C9
CONECT      N6     3 C7   C15  C5
CONECT      O19    2 C18  C22
CONECT      O20    2 C1   C21
CONECT      S14    2 C13  C10
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
END   
HET    0JP             37
HETNAM     0JP 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5
HETNAM   2 0JP ,1-a]isoquinoline
FORMUL      0JP    C16 H15 N3 O2 S1

RESIDUE   0JQ     61
CONECT      C11    4 O2   H1   H2   H3
CONECT      O2     2 C11  C9
CONECT      C9     3 O2   C5   C6
CONECT      C5     3 C9   C2   H4
CONECT      C6     3 C9   O1   C3
CONECT      O1     2 C6   C10
CONECT      C10    4 O1   H5   H6   H7
CONECT      C3     3 C6   C1   H8
CONECT      C1     3 C3   C2   C4
CONECT      C2     3 C5   C1   N1
CONECT      N1     2 C2   N2
CONECT      N2     2 N1   C7
CONECT      C7     3 N2   C4   H9
CONECT      C4     3 C1   C7   C8
CONECT      C8     3 C4   C12  C15
CONECT      C12    3 C8   C13  H10
CONECT      C13    3 C12  C16  C14
CONECT      C16    4 C13  H11  H12  H13
CONECT      C15    3 C8   N3   H14
CONECT      N3     2 C15  C14
CONECT      C14    3 C13  N3   N4
CONECT      N4     3 C14  C24  C20
CONECT      C24    4 N4   C23  H15  H16
CONECT      C23    4 C24  C22  H17  H18
CONECT      C20    4 N4   C21  H19  H20
CONECT      C21    4 C20  C22  H21  H22
CONECT      C22    4 C23  C21  C18  H23
CONECT      C18    4 C22  C17  C19  O3
CONECT      C17    4 C18  H24  H25  H26
CONECT      C19    4 C18  H27  H28  H29
CONECT      O3     2 C18  H30
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C5
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C3
CONECT      H9     1 C7
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 O3
END   
HET    0JQ             61
HETNAM     0JQ 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-
HETNAM   2 0JQ yl]piperidin-4-yl}propan-2-ol
FORMUL      0JQ    C24 H30 N4 O3

RESIDUE   0JR     45
CONECT      OAE    1 CAU
CONECT      CAU    3 OAE  CAV  NAR
CONECT      CAV    4 CAU  OAG  CAW  H13
CONECT      OAG    2 CAV  H14
CONECT      CAW    4 CAV  CAB  CAC  CAP
CONECT      CAB    4 CAW  H15  H16  H17
CONECT      CAC    4 CAW  H18  H19  H20
CONECT      CAP    4 CAW  OAS  H21  H22
CONECT      OAS    2 CAP  H23
CONECT      NAR    3 CAU  CAN  H12
CONECT      CAN    4 NAR  CAO  H11  H10
CONECT      CAO    4 CAN  CAT  H8   H9
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      NAQ    3 CAT  CAM  H7
CONECT      CAM    4 NAQ  CAL  H5   H6
CONECT      CAL    3 CAM  C2   C4
CONECT      C2     3 CAL  N1   H4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H3
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 CAL  C5   H1
CONECT      H13    1 CAV
CONECT      H14    1 OAG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 OAS
CONECT      H12    1 NAR
CONECT      H11    1 CAN
CONECT      H10    1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H7     1 NAQ
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H4     1 C2
CONECT      H3     1 C6
CONECT      H2     1 C5
CONECT      H1     1 C4
END   
HET    0JR             45
HETNAM     0JR (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3-
HETNAM   2 0JR ylmethyl)amino]propyl}butanamide
FORMUL      0JR    C15 H23 N3 O4

RESIDUE   0JT     25
CONECT      N22    3 C18  H29  H2
CONECT      C18    4 N22  C19  C17  H30
CONECT      C19    4 C18  C21  C20  H31
CONECT      C21    4 C19  H32  H33  H34
CONECT      C20    4 C19  H35  H36  H37
CONECT      C17    4 C18  C16  H38  H39
CONECT      C16    4 C17  C14  H40  H41
CONECT      C14    3 C16  O15  OXT
CONECT      O15    1 C14
CONECT      H29    1 N22
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C17
CONECT      H39    1 C17
CONECT      H40    1 C16
CONECT      H41    1 C16
CONECT      H2     1 N22
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    0JT             25
HETNAM     0JT (4R)-4-amino-5-methylhexanoic acid
FORMUL      0JT    C7 H15 N1 O2

RESIDUE   0JU     20
CONECT      C      3 NF   CA   H1
CONECT      NF     2 C    H2
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      CD     3 CG   OE   NE
CONECT      OE     1 CD
CONECT      NE     3 CD   H11  H12
CONECT      H1     1 C
CONECT      H2     1 NF
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 NE
CONECT      H12    1 NE
END   
HET    0JU             20
HETNAM     0JU (4S,5Z)-4-amino-5-iminopentanamide
FORMUL      0JU    C5 H11 N3 O1

RESIDUE   0JV     87
CONECT      O39    2 C40  C2
CONECT      C40    4 O39  H1   H2   H3
CONECT      C2     3 O39  C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  H14  H15  H16
CONECT      C16    4 N11  C17  H17  H18
CONECT      C17    4 C16  O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  N20  C32  H21
CONECT      N20    3 C19  C21  H22
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H23
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H27  H28
CONECT      C29    4 C28  C30  N41  H29
CONECT      C30    4 C26  C29  C31  H30
CONECT      C31    4 C24  C30  H31  H32
CONECT      N41    3 C29  C42  H33
CONECT      C42    3 N41  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  C45
CONECT      C45    4 O44  H34  H35  H36
CONECT      C32    4 C19  C38  H37  H38
CONECT      C33    3 C34  C38  H39
CONECT      C34    3 C33  C35  H40
CONECT      C35    3 C34  C36  H41
CONECT      C36    3 C35  C37  H42
CONECT      C37    3 C36  C38  H43
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C40
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 N20
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 N41
CONECT      H34    1 C45
CONECT      H35    1 C45
CONECT      H36    1 C45
CONECT      H37    1 C32
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C37
END   
HET    0JV             87
HETNAM     0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphen
HETNAM   2 0JV yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-
HETNAM   3 0JV butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyc
HETNAM   4 0JV lopenta[b]furan-3-yl]carbamate
FORMUL      0JV    C31 H43 N3 O9 S1

RESIDUE   0JW     25
CONECT      N2     1 C12
CONECT      C12    2 N2   C10
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  O14  N12  H1
CONECT      O14    2 C11  H2
CONECT      N12    3 C11  H3   H4
CONECT      C9     3 C10  C5   H6
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   H8
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C1   C3   O8
CONECT      O8     2 C2   H11
CONECT      H1     1 C11
CONECT      H2     1 O14
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H6     1 C9
CONECT      H7     1 C6
CONECT      H8     1 O7
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 O8
END   
HET    0JW             25
HETNAM     0JW (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxypheny
HETNAM   2 0JW l)prop-2-enenitrile
FORMUL      0JW    C10 H10 N2 O3

RESIDUE   0JX     24
CONECT      O20    1 P17
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    2 P17  H1
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    3 C27  C13  H9
CONECT      C13    3 C30  O33  H11
CONECT      O33    2 C13  H12
CONECT      H1     1 O19
CONECT      H2     1 O18
CONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H9     1 C30
CONECT      H11    1 C13
CONECT      H12    1 O33
END   
HET    0JX             24
HETNAM     0JX (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
FORMUL      0JX    C4 H10 O8 P2

RESIDUE   0JY     25
CONECT      O      1 C
CONECT      C      3 O    CA   O1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAI  H6   H7
CONECT      CAI    4 CB   CAB  CAC  CAA
CONECT      CAB    4 CAI  H8   H9   H10
CONECT      CAC    4 CAI  H11  H12  H13
CONECT      CAA    4 CAI  H14  H15  H16
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      O1     2 C    H1
CONECT      H1     1 O1
END   
HET    0JY             25
HETNAM     0JY 4-methyl-L-leucine
FORMUL      0JY    C7 H15 N1 O2

RESIDUE   0JZ     66
CONECT      SE1    2 C05  C07
CONECT      SE2    2 C12  C14
CONECT      SE3    2 C19  C21
CONECT      C01    3 C02  C21  N22
CONECT      C02    3 C01  N03  O25
CONECT      N03    3 C02  C04 HN03
CONECT      C04    4 N03  C05  C28  H04
CONECT      C05    3 SE1  C04  N24
CONECT      C07    3 SE1  C08  H07
CONECT      C08    3 C07  C09  N24
CONECT      C09    3 C08  N10  O26
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C31  H11
CONECT      C12    3 SE2  C11  N23
CONECT      C14    3 SE2  C15  H14
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  N17  O27
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C34  H18
CONECT      C19    3 SE3  C18  N22
CONECT      C21    3 SE3  C01  H21
CONECT      N22    2 C01  C19
CONECT      N23    2 C12  C15
CONECT      N24    2 C05  C08
CONECT      O25    1 C02
CONECT      O26    1 C09
CONECT      O27    1 C16
CONECT      C28    4 C04  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    4 C11  C32  C33  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C18  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT     HN03    1 N03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    0JZ             66
HETSYN     0JZ cyclic-tris-(R)-valineselenazole, QZ59-RRR
HETNAM     0JZ (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena
HETNAM   2 0JZ -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,
HETNAM   3 0JZ 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,
HETNAM   4 0JZ 9,16-trione
FORMUL      0JZ    C24 H30 N6 O3 Se3

RESIDUE   0K0     52
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   N24
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C1   C8   N9
CONECT      C8     3 C7   N10  H5
CONECT      N10    2 C8   C12
CONECT      C11    3 C12  N9   C13
CONECT      C12    3 N10  C11  N23
CONECT      O14    1 C13
CONECT      C16    4 C17  N15  H6   H7
CONECT      C17    4 C16  C18  C19  H8
CONECT      C18    4 C17  C20  H9   H10
CONECT      C19    4 C17  C21  H11  H12
CONECT      C21    4 C19  N22  H13  H14
CONECT      N22    3 C21  C20  H15
CONECT      O26    1 S25
CONECT      C27    4 S25  H17  H18  H19
CONECT      O28    1 S25
CONECT      S25    4 O26  C27  O28  N24
CONECT      N24    3 C4   S25  H20
CONECT      N9     2 C7   C11
CONECT      N23    3 C12  H21  H22
CONECT      C13    3 C11  O14  N15
CONECT      N15    3 C16  C13  H23
CONECT      C20    4 C18  N22  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N22
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 N24
CONECT      H21    1 N23
CONECT      H22    1 N23
CONECT      H23    1 N15
CONECT      H24    1 C20
CONECT      H25    1 C20
END   
HET    0K0             52
HETNAM     0K0 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidi
HETNAM   2 0K0 n-4-ylmethyl)pyrazine-2-carboxamide
FORMUL      0K0    C18 H24 N6 O3 S1

RESIDUE   0K1     61
CONECT      C1     3 C2   C3   C12
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   C17
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C8   N13  N9
CONECT      C8     3 C7   N10  C14
CONECT      N10    2 C8   C12
CONECT      C11    3 C12  N9   H5
CONECT      C12    3 C1   N10  C11
CONECT      N13    3 C7   H6   H7
CONECT      C17    3 C4   C18  C19
CONECT      C18    3 C17  N20  H8
CONECT      C19    3 C17  N21  H9
CONECT      C23    4 C24  C27  N16  H10
CONECT      C24    4 C23  C25  C26  H11
CONECT      C27    4 C23  C29  C28  H12
CONECT      C30    4 C32  O33  C28  C25
CONECT      C31    4 C32  C29  C26  H13
CONECT      C32    4 C30  C31  H14  H15
CONECT      O15    1 C14
CONECT      C14    3 C8   O15  N16
CONECT      N16    3 C23  C14  H16
CONECT      C29    4 C27  C31  H17  H18
CONECT      O33    2 C30  H19
CONECT      C28    4 C27  C30  H20  H21
CONECT      C25    4 C24  C30  H22  H23
CONECT      C26    4 C24  C31  H24  H25
CONECT      N9     2 C7   C11
CONECT      N21    2 C19  N20
CONECT      N20    3 C18  N21  C22
CONECT      C22    4 N20  H26  H27  H28
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 N13
CONECT      H7     1 N13
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 N16
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 O33
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
END   
HET    0K1             61
HETNAM     0K1 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2
HETNAM   2 0K1 r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxam
HETNAM   3 0K1 ide
FORMUL      0K1    C25 H28 N6 O2

RESIDUE   0K2     24
CONECT      O20    1 P17
CONECT      P17    4 O20  O18  O19  O16
CONECT      O18    2 P17  H1
CONECT      O19    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    1 P13
CONECT      O14    2 P13  H3
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    4 C27  C13  H8   H9
CONECT      C13    3 C30  O33  H10
CONECT      O33    1 C13
CONECT      H1     1 O18
CONECT      H2     1 O19
CONECT      H3     1 O14
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C30
CONECT      H9     1 C30
CONECT      H10    1 C13
END   
HET    0K2             24
HETNAM     0K2 4-oxobutyl trihydrogen diphosphate
FORMUL      0K2    C4 H10 O8 P2

RESIDUE   0K3    112
CONECT      O2     1 P
CONECT      P      4 O2   O    O1   O3
CONECT      O      2 P    H1
CONECT      O1     2 P    H2
CONECT      O3     2 P    C
CONECT      C      4 O3   C1   H3   H4
CONECT      C1     3 C    C2   H5
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H6   H7   H8
CONECT      C4     4 C2   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     3 C5   C7   H13
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H14  H15  H16
CONECT      C9     4 C7   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H22  H23  H24
CONECT      C14    4 C12  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    3 C15  C17  H29
CONECT      C17    3 C16  C39  C18
CONECT      C39    4 C17  H30  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  C20  H35  H36
CONECT      C20    3 C19  C21  H37
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  H38  H39  H40
CONECT      C23    4 C21  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    3 C24  C26  H45
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H46  H47  H48
CONECT      C28    4 C26  C29  H49  H50
CONECT      C29    4 C28  C30  H51  H52
CONECT      C30    3 C29  C31  H53
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31  H54  H55  H56
CONECT      C33    4 C31  C34  H57  H58
CONECT      C34    4 C33  C35  H59  H60
CONECT      C35    3 C34  C36  H61
CONECT      C36    3 C35  C38  C37
CONECT      C38    4 C36  H62  H63  H64
CONECT      C37    4 C36  H65  H66  H67
CONECT      H1     1 O
CONECT      H2     1 O1
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C27
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C32
CONECT      H55    1 C32
CONECT      H56    1 C32
CONECT      H57    1 C33
CONECT      H58    1 C33
CONECT      H59    1 C34
CONECT      H60    1 C34
CONECT      H61    1 C35
CONECT      H62    1 C38
CONECT      H63    1 C38
CONECT      H64    1 C38
CONECT      H65    1 C37
CONECT      H66    1 C37
CONECT      H67    1 C37
END   
HET    0K3            112
HETNAM     0K3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam
HETNAM   2 0K3 ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihy
HETNAM   3 0K3 drogen phosphate
FORMUL      0K3    C40 H67 O4 P1

RESIDUE   0K5     57
CONECT      C35    3 C34  C30  H1
CONECT      C33    3 C34  C32  H2
CONECT      C34    3 C35  C33  H3
CONECT      C32    3 C33  C31  H4
CONECT      C4     3 C7   N18  H5
CONECT      C7     3 C4   C5   C17
CONECT      C6     3 C8   C1   C14
CONECT      C9     3 C3   C2   H6
CONECT      C13    4 C5   N19  H7   H8
CONECT      C8     3 C6   C3   N20
CONECT      C16    4 C11  H9   H10  H11
CONECT      C3     3 C9   C8   H12
CONECT      C31    3 C32  C30  H13
CONECT      C1     3 C6   C2   H14
CONECT      C5     3 C7   C13  C10
CONECT      C30    3 C35  C31  O29
CONECT      C2     3 C9   C1   O29
CONECT      C10    3 C5   C11  O25
CONECT      C11    3 C16  C10  N18
CONECT      C14    3 C6   C15  H15
CONECT      C15    3 C14  C12  N19
CONECT      C12    3 C15  N20  O23
CONECT      C17    4 C7   O27  H16  H17
CONECT      N18    2 C4   C11
CONECT      N20    3 C8   C12  O26
CONECT      N19    3 C13  C15  H18
CONECT      O22    2 P28  H19
CONECT      O24    1 P28
CONECT      O23    1 C12
CONECT      O21    2 P28  H20
CONECT      O25    2 C10  H21
CONECT      O26    2 N20  H22
CONECT      O29    2 C30  C2
CONECT      O27    2 C17  P28
CONECT      P28    4 O22  O24  O21  O27
CONECT      H1     1 C35
CONECT      H2     1 C33
CONECT      H3     1 C34
CONECT      H4     1 C32
CONECT      H5     1 C4
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C3
CONECT      H13    1 C31
CONECT      H14    1 C1
CONECT      H15    1 C14
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 N19
xxCONECT      H19    1 O22
xxCONECT      H20    1 O21
CONECT      H21    1 O25
CONECT      H22    1 O26
END   
HET    0K5             57
HETNAM     0K5 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroqu
HETNAM   2 0K5 inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d
HETNAM   3 0K5 ihydrogen phosphate
FORMUL      0K5    C23 H22 N3 O8 P1

RESIDUE   0K6     63
CONECT      O2     1 C19
CONECT      C19    3 O2   N7   C18
CONECT      N7     3 C19  H1   H2
CONECT      C18    3 C19  N6   C20
CONECT      N6     3 C18  C13  C12
CONECT      C13    4 N6   C17  C14  H3
CONECT      C17    4 C13  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C13  C15  H10  H11
CONECT      C20    3 C18  C21  H12
CONECT      C21    3 C20  C12  C22
CONECT      C12    3 N6   C21  N5
CONECT      N5     2 C12  C11
CONECT      C22    3 C21  N8   H13
CONECT      N8     2 C22  C11
CONECT      C11    3 N5   N8   N4
CONECT      N4     3 C11  C10  H14
CONECT      C10    3 N4   C9   C23
CONECT      C9     3 C10  N3   H15
CONECT      N3     3 C9   C8   C7
CONECT      C8     4 N3   H16  H17  H18
CONECT      C23    3 C10  C7   H19
CONECT      C7     3 N3   C23  C1
CONECT      C1     3 C7   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C6   C2
CONECT      C6     4 N1   C5   H20  H21
CONECT      C5     4 C6   N2   H22  H23
CONECT      N2     3 C5   C4   C3
CONECT      C4     4 N2   H25  H26  H27
CONECT      C3     4 N2   C2   H28  H29
CONECT      C2     4 N1   C3   H30  H31
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 N4
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C23
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
END   
HET    0K6             63
HETNAM     0K6 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)c
HETNAM   2 0K6 arbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimid
HETNAM   3 0K6 ine-6-carboxamide
FORMUL      0K6    C23 H30 N8 O2

RESIDUE   0K7     24
CONECT      CAF    3 CAD  CAM  H1
CONECT      CAD    3 CAF  CAL  H2
CONECT      CAL    3 CAD  CAA  CAE
CONECT      CAA    4 CAL  H3   H4   H5
CONECT      CAE    3 CAL  CAG  H6
CONECT      CAG    3 CAE  CAM  H7
CONECT      CAM    3 CAF  CAG  CAO
CONECT      CAO    3 CAM  NAI  SAJ
CONECT      NAI    2 CAO  CAN
CONECT      SAJ    2 CAO  CAH
CONECT      CAH    3 SAJ  CAN  H8
CONECT      CAN    3 NAI  CAH  CAK
CONECT      CAK    3 CAN  OAC  OAB
CONECT      OAC    2 CAK  H9
CONECT      OAB    1 CAK
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 OAC
END   
HET    0K7             24
HETSYN     0K7 MO07123
HETNAM     0K7 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
FORMUL      0K7    C11 H9 N1 O2 S1

RESIDUE   0K9     86
CONECT      C24    4 C25  C18  H1   H2
CONECT      C25    4 C24  C26  H3   H4
CONECT      C26    4 C25  C18  H5   H6
CONECT      C18    4 C24  C26  C19  O17
CONECT      C19    4 C18  C14  H7   H8
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N23  C15
CONECT      N23    2 C16  C22
CONECT      C22    3 N23  C21  H9
CONECT      C21    3 C22  C27  C20
CONECT      C27    4 C21  C28  H10  H11
CONECT      C28    4 C27  C30  C31  C29
CONECT      C30    4 C28  H12  H13  H14
CONECT      C31    4 C28  H15  H16  H17
CONECT      C29    4 C28  H18  H19  H20
CONECT      C20    3 C21  C15  H21
CONECT      C15    3 C16  C20  C14
CONECT      C14    4 C19  C15  N4   H22
CONECT      N4     3 C14  C3   H23
CONECT      C3     4 N4   C2   H25  H26
CONECT      C2     4 C3   O5   C1   H27
CONECT      O5     2 C2   H28
CONECT      C1     4 C2   N6   C7   H29
CONECT      N6     3 C1   C33  H30
CONECT      C33    3 N6   O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C42  O36  H31
CONECT      C42    4 C35  H32  H33  H34
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  H35  H36  H37
CONECT      C7     4 C1   C8   H38  H39
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H40
CONECT      C13    3 C8   C12  H41
CONECT      C12    3 C13  C11  H42
CONECT      C11    3 C12  C10  H43
CONECT      C10    3 C9   C11  C32
CONECT      C32    3 C10  N38  S41
CONECT      N38    2 C32  C39
CONECT      C39    3 N38  C40  H44
CONECT      C40    3 C39  S41  H45
CONECT      S41    2 C32  C40
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C30
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C20
CONECT      H22    1 C14
CONECT      H23    1 N4
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 O5
CONECT      H29    1 C1
CONECT      H30    1 N6
CONECT      H31    1 C35
CONECT      H32    1 C42
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C37
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 C9
CONECT      H41    1 C13
CONECT      H42    1 C12
CONECT      H43    1 C11
CONECT      H44    1 C39
CONECT      H45    1 C40
END   
HET    0K9             86
HETNAM     0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'
HETNAM   2 0K9 -dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'
HETNAM   3 0K9 -yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]buta
HETNAM   4 0K9 n-2-yl}-2-methoxypropanamide
FORMUL      0K9    C33 H44 N4 O4 S1

RESIDUE   0KA      8
CONECT      AG1    3 S1   S3   S4
CONECT      FE1    3 S1   S2   S4
CONECT      FE2    3 S2   S3   S4
CONECT      FE3    3 S1   S2   S3
CONECT      S1     3 AG1  FE1  FE3
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     3 AG1  FE2  FE3
CONECT      S4     3 AG1  FE1  FE2
END   
HET    0KA              8
HETNAM     0KA SILVER/IRON/SULFUR CLUSTER
FORMUL      0KA    Ag1 Fe3 S4

RESIDUE   0KB     38
CONECT      OAW    2 PAV  H1
CONECT      PAV    4 OAW  OAY  OAX  CAQ
CONECT      OAY    1 PAV
CONECT      OAX    2 PAV  H2
CONECT      CAQ    3 PAV  CAR  CAP
CONECT      CAR    3 CAQ  CAS  H3
CONECT      CAS    3 CAR  CAT  H4
CONECT      CAT    3 CAS  CAU  H5
CONECT      CAU    3 CAT  CAP  H6
CONECT      CAP    3 CAQ  CAU  OAO
CONECT      OAO    2 CAP  CAA
CONECT      CAA    4 OAO  CAB  H7   H8
CONECT      CAB    3 CAA  OAD  NAC
CONECT      OAD    1 CAB
CONECT      NAC    3 CAB  CAE  H9
CONECT      CAE    3 NAC  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAF  CAK  CAH
CONECT      CAK    4 CAG  FAM  FAN  FAL
CONECT      FAM    1 CAK
CONECT      FAN    1 CAK
CONECT      FAL    1 CAK
CONECT      CAH    3 CAG  CAI  H11
CONECT      CAI    3 CAH  CAJ  H12
CONECT      CAJ    3 CAE  CAI  H13
CONECT      H1     1 OAW
CONECT      H2     1 OAX
CONECT      H3     1 CAR
CONECT      H4     1 CAS
CONECT      H5     1 CAT
CONECT      H6     1 CAU
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAC
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
END   
HET    0KB             38
HETNAM     0KB [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)ph
HETNAM   2 0KB enyl]phosphonic acid
FORMUL      0KB    C15 H13 F3 N1 O5 P1

RESIDUE   0KC     38
CONECT      CAS    4 CAR  CAP  H1   H2
CONECT      CAR    4 CAS  CAQ  H3   H4
CONECT      CAQ    4 CAR  CAT  H5   H6
CONECT      CAT    4 CAQ  CAP  H7   H8
CONECT      CAP    4 CAS  CAT  NAN  H9
CONECT      NAN    3 CAP  CAM  H10
CONECT      CAM    3 NAN  OAO  CAL
CONECT      OAO    1 CAM
CONECT      CAL    4 CAM  OAK  H11  H12
CONECT      OAK    2 CAL  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H13
CONECT      CAF    3 CAA  CAE  H14
CONECT      CAE    3 CAF  CAD  H15
CONECT      CAD    3 CAE  CAC  H16
CONECT      CAC    3 CAB  CAD  PAG
CONECT      PAG    4 CAC  OAI  OAJ  OAH
CONECT      OAI    2 PAG  H17
CONECT      OAJ    1 PAG
CONECT      OAH    2 PAG  H18
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAR
CONECT      H4     1 CAR
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAP
CONECT      H10    1 NAN
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAA
CONECT      H14    1 CAF
CONECT      H15    1 CAE
CONECT      H16    1 CAD
xxCONECT      H17    1 OAI
xxCONECT      H18    1 OAH
END   
HET    0KC             38
HETNAM     0KC {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic 
HETNAM   2 0KC acid
FORMUL      0KC    C13 H18 N1 O5 P1

RESIDUE   0KD     34
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   S3   H2
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   H3
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   N7   N10
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   C9   N11
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C6   C9
CONECT      N11    2 C8   C12
CONECT      C12    3 N11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H8
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 C19  N21  H11
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H12
CONECT      O23    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N7
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C22
END   
HET    0KD             34
HETNAM     0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyr
HETNAM   2 0KD idine-7-carboxamide
FORMUL      0KD    C16 H11 N5 O1 S1

RESIDUE   0KE     50
CONECT      C14    3 C13  C1   H1
CONECT      C13    3 C14  C12  H2
CONECT      C15    3 C16  C12  H3
CONECT      C21    3 C22  N20  H4
CONECT      C1     3 C14  C16  C2
CONECT      C22    3 C21  C17  C25
CONECT      C17    3 C22  C18  C11
CONECT      C16    3 C15  C1   N5
CONECT      C12    3 C13  C15  O9
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C24  N20
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   N5   O7
CONECT      C24    4 C19  H6   H7   H8
CONECT      C10    4 O9   H9   H10  H11
CONECT      C11    4 C17  N8   H12  H13
CONECT      C25    4 C22  O26  H14  H15
CONECT      N20    2 C21  C19
CONECT      N5     3 C16  C4   O6
CONECT      N8     3 C3   C11  H16
CONECT      O29    2 P27  H17
CONECT      O30    2 P27  H18
CONECT      O7     1 C4
CONECT      O28    1 P27
CONECT      O23    2 C18  H19
CONECT      O6     2 N5   H20
CONECT      O9     2 C12  C10
CONECT      O26    2 C25  P27
CONECT      P27    4 O29  O30  O28  O26
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C2
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 N8
xxCONECT      H17    1 O29
xxCONECT      H18    1 O30
CONECT      H19    1 O23
CONECT      H20    1 O6
END   
HET    0KE             50
HETNAM     0KE (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqu
HETNAM   2 0KE inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d
HETNAM   3 0KE ihydrogen phosphate
FORMUL      0KE    C18 H20 N3 O8 P1

RESIDUE   0KF     53
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C5   H2
CONECT      C2     3 C3   C1   H3
CONECT      C6     3 C5   C1   H4
CONECT      C11    3 C10  C12  H5
CONECT      C23    3 C24  N22  H6
CONECT      C5     3 C4   C6   N7
CONECT      C1     3 C2   C6   O17
CONECT      C10    3 C11  C8   N14
CONECT      C12    3 C11  C16  N13
CONECT      C24    3 C23  N25  N26
CONECT      C21    3 C20  N25  N22
CONECT      C20    3 C21  C19  H7
CONECT      C19    3 C20  C18  H8
CONECT      C18    3 C19  N32  O17
CONECT      C8     3 C10  N7   O9
CONECT      C27    3 C29  N26  O28
CONECT      C30    4 C31  C29  H9   H10
CONECT      C31    4 C30  C29  H11  H12
CONECT      C29    4 C27  C30  C31  H13
CONECT      C16    4 C12  H14  H15  H16
CONECT      C15    4 N14  H17  H18  H19
CONECT      N13    2 C12  N14
CONECT      N25    2 C24  C21
CONECT      N32    2 C18  N22
CONECT      N22    3 C23  C21  N32
CONECT      N14    3 C10  C15  N13
CONECT      N7     3 C5   C8   H20
CONECT      N26    3 C24  C27  H21
CONECT      O9     1 C8
CONECT      O28    1 C27
CONECT      O17    2 C1   C18
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C23
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C29
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 N7
CONECT      H21    1 N26
END   
HET    0KF             53
HETNAM     0KF N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyri
HETNAM   2 0KF dazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carbo
HETNAM   3 0KF xamide
FORMUL      0KF    C22 H21 N7 O3

RESIDUE   0KG     41
CONECT      CAT    4 CAS  CAP  H1   H2
CONECT      CAS    4 CAT  CAR  H3   H4
CONECT      CAR    4 CAS  CAQ  H5   H6
CONECT      CAQ    4 CAR  CAU  H7   H8
CONECT      CAU    4 CAQ  CAP  H9   H10
CONECT      CAP    4 CAT  CAU  NAN  H11
CONECT      NAN    3 CAP  CAM  H12
CONECT      CAM    3 NAN  OAO  CAL
CONECT      OAO    1 CAM
CONECT      CAL    4 CAM  OAK  H13  H14
CONECT      OAK    2 CAL  CAB
CONECT      CAB    3 OAK  CAA  CAC
CONECT      CAA    3 CAB  CAF  H15
CONECT      CAF    3 CAA  CAE  H16
CONECT      CAE    3 CAF  CAD  H17
CONECT      CAD    3 CAE  CAC  H18
CONECT      CAC    3 CAB  CAD  PAG
CONECT      PAG    4 CAC  OAI  OAJ  OAH
CONECT      OAI    2 PAG  H19
CONECT      OAJ    2 PAG  H20
CONECT      OAH    1 PAG
CONECT      H1     1 CAT
CONECT      H2     1 CAT
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAP
CONECT      H12    1 NAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAA
CONECT      H16    1 CAF
CONECT      H17    1 CAE
CONECT      H18    1 CAD
xxCONECT      H19    1 OAI
xxCONECT      H20    1 OAJ
END   
HET    0KG             41
HETNAM     0KG {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic a
HETNAM   2 0KG cid
FORMUL      0KG    C14 H20 N1 O5 P1

RESIDUE   0KH     35
CONECT      OAC    2 PAW  H1
CONECT      PAW    4 OAC  OAD  OAB  CAV
CONECT      OAD    2 PAW  H2
CONECT      OAB    1 PAW
CONECT      CAV    3 PAW  CAM  CAU
CONECT      CAM    3 CAV  CAH  H3
CONECT      CAH    3 CAM  CAG  H4
CONECT      CAG    3 CAH  CAL  H5
CONECT      CAL    3 CAG  CAU  H6
CONECT      CAU    3 CAV  CAL  OAP
CONECT      OAP    2 CAU  CAN
CONECT      CAN    4 OAP  CAQ  H7   H8
CONECT      CAQ    3 CAN  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  H9
CONECT      CAS    3 NAO  CAT  CAK
CONECT      CAT    3 CAS  CL1  CAR
CONECT      CL1    1 CAT
CONECT      CAR    3 CAT  CL2  CAJ
CONECT      CL2    1 CAR
CONECT      CAJ    3 CAR  CAI  H10
CONECT      CAI    3 CAJ  CAK  H11
CONECT      CAK    3 CAS  CAI  H12
CONECT      H1     1 OAC
CONECT      H2     1 OAD
CONECT      H3     1 CAM
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 NAO
CONECT      H10    1 CAJ
CONECT      H11    1 CAI
CONECT      H12    1 CAK
END   
HET    0KH             35
HETNAM     0KH (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph
HETNAM   2 0KH osphonic acid
FORMUL      0KH    C14 H12 Cl2 N1 O5 P1

RESIDUE   0KJ     76
CONECT      O28    1 C27
CONECT      C27    3 O28  N29  C26
CONECT      N29    3 C27  C24  H1
CONECT      C24    4 N29  C25  C22  H2
CONECT      C25    4 C24  C26  H3   H4
CONECT      C26    4 C27  C25  H5   H6
CONECT      C22    4 C24  O23  H7   H8
CONECT      O23    2 C22  C21
CONECT      C21    3 O23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19  H9
CONECT      C19    4 N20  C32  C17  H10
CONECT      C32    4 C19  C38  H11  H12
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H13
CONECT      C36    3 C37  C35  H14
CONECT      C35    3 C36  C34  H15
CONECT      C34    3 C35  C33  H16
CONECT      C33    3 C38  C34  H17
CONECT      C17    4 C19  O18  C16  H18
CONECT      O18    2 C17  H19
CONECT      C16    4 C17  N11  H20  H21
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H22  H23
CONECT      C13    4 C12  C14  C15  H24
CONECT      C14    4 C13  H25  H26  H27
CONECT      C15    4 C13  C18  H28  H29
CONECT      C18    4 C15  H30  H31  H32
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H33
CONECT      C7     3 C6   C2   H34
CONECT      C4     3 C5   C3   H35
CONECT      C3     3 C4   S1   C2
CONECT      S1     2 C3   C1
CONECT      C1     3 S1   N1   H36
CONECT      N1     2 C1   C2
CONECT      C2     3 C7   C3   N1
CONECT      H1     1 N29
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 N20
CONECT      H10    1 C19
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C37
CONECT      H14    1 C36
CONECT      H15    1 C35
CONECT      H16    1 C34
CONECT      H17    1 C33
CONECT      H18    1 C17
CONECT      H19    1 O18
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C18
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C6
CONECT      H34    1 C7
CONECT      H35    1 C4
CONECT      H36    1 C1
END   
HET    0KJ             76
HETNAM     0KJ [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benz
HETNAM   2 0KJ othiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydr
HETNAM   3 0KJ oxy-1-phenylbutan-2-yl]carbamate
FORMUL      0KJ    C28 H36 N4 O6 S2

RESIDUE   0KK     35
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H16
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 N1
END   
HET    0KK             35
HETNAM     0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one
FORMUL      0KK    C16 H15 N3 O1

RESIDUE   0KL     56
CONECT      O3G    2 PG   H1
CONECT      PG     4 O3G  O2G  O1G  O3B
CONECT      O2G    2 PG   H2
CONECT      O1G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C6   C4   C29
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    4 C30  C32  H15  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  H21  H22
CONECT      H1     1 O3G
CONECT      H2     1 O2G
CONECT      H3     1 O1B
CONECT      H4     1 O2A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 C6
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N34
CONECT      H22    1 N34
END   
HET    0KL             56
HETNAM     0KL 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydr
HETNAM   2 0KL ogen triphosphate)
FORMUL      0KL    C14 H22 N3 O14 P3

RESIDUE   0KM     49
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H22
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C21  C22  H15
CONECT      C18    3 C19  C22  H16
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C17  C20  H18
CONECT      C22    3 C17  C18  O2
CONECT      O2     2 C22  C23
CONECT      C23    4 O2   H19  H20  H21
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N1
END   
HET    0KM             49
HETNAM     0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-
HETNAM   2 0KM phenylimidazolidin-4-one
FORMUL      0KM    C23 H21 N3 O2

RESIDUE   0KN     83
CONECT      C29    4 C30  C18  H1   H2
CONECT      C30    4 C29  C31  H3   H4
CONECT      C31    4 C30  C18  H5   H6
CONECT      C18    4 C29  C31  C19  O17
CONECT      C19    4 C18  C6   H7   H8
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N23  C15
CONECT      N23    2 C16  C22
CONECT      C22    3 N23  C21  H9
CONECT      C21    3 C22  C24  C20
CONECT      C24    4 C21  C25  H10  H11
CONECT      C25    4 C24  C27  C28  C26
CONECT      C27    4 C25  H12  H13  H14
CONECT      C28    4 C25  H15  H16  H17
CONECT      C26    4 C25  H18  H19  H20
CONECT      C20    3 C21  C15  H21
CONECT      C15    3 C16  C20  C6
CONECT      C6     4 C19  C15  N5   H22
CONECT      N5     3 C6   C4   H23
CONECT      C4     4 N5   C3   H25  H26
CONECT      C3     4 C4   O14  C2   H27
CONECT      O14    2 C3   H28
CONECT      C2     4 C3   N1   C7   H29
CONECT      N1     3 C2   C35  H30
CONECT      C35    3 N1   O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  O39  H31
CONECT      C38    4 C37  H32  H33  H34
CONECT      O39    2 C37  C40
CONECT      C40    4 O39  H35  H36  H37
CONECT      C7     4 C2   C8   H38  H39
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H40
CONECT      C10    3 C9   O32  C11
CONECT      O32    2 C10  C33
CONECT      C33    4 O32  O34  H41  H42
CONECT      O34    2 C33  C11
CONECT      C11    3 C10  O34  C12
CONECT      C12    3 C11  C13  H43
CONECT      C13    3 C8   C12  H44
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C31
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C20
CONECT      H22    1 C6
CONECT      H23    1 N5
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C3
CONECT      H28    1 O14
CONECT      H29    1 C2
CONECT      H30    1 N1
CONECT      H31    1 C37
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C40
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C7
CONECT      H39    1 C7
CONECT      H40    1 C9
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C12
CONECT      H44    1 C13
END   
HET    0KN             83
HETSYN     0KN (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-
HETSYN   2 0KN 4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'
HETSYN   3 0KN -pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methox
HETSYN   4 0KN ypropanamide
HETNAM     0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(
HETNAM   2 0KN 2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'
HETNAM   3 0KN -pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl
HETNAM   4 0KN ]-2-methoxypropanamide
FORMUL      0KN    C31 H43 N3 O6

RESIDUE   0KO     61
CONECT      C31    4 O30  H1   H2   H3
CONECT      O30    2 C31  C27
CONECT      C27    3 O30  C28  N26
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      N26    2 C27  C25
CONECT      C25    3 N26  C24  H6
CONECT      C24    3 C29  C25  N7
CONECT      N7     3 C24  C2   H7
CONECT      C2     3 N7   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H8
CONECT      C5     3 C6   C9   C4
CONECT      C9     4 C5   N10  H9   H10
CONECT      N10    3 C9   C15  C11
CONECT      C15    4 N10  C14  H12  H13
CONECT      C14    4 C15  N13  H14  H15
CONECT      C11    4 N10  C12  H16  H17
CONECT      C12    4 C11  N13  H18  H19
CONECT      N13    3 C14  C12  S16
CONECT      S16    4 N13  C32  O34  O33
CONECT      C32    4 S16  H20  H21  H22
CONECT      O34    1 S16
CONECT      O33    1 S16
CONECT      C4     3 C5   C3   H23
CONECT      C3     3 C2   C4   C8
CONECT      C8     3 C3   N21  N17
CONECT      N21    2 C8   C20
CONECT      N17    2 C8   C18
CONECT      C18    3 N17  C22  N19
CONECT      C22    4 C18  H24  H25  H26
CONECT      N19    2 C18  C20
CONECT      C20    3 N21  N19  N23
CONECT      N23    3 C20  H27  H28
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C25
CONECT      H7     1 N7
CONECT      H8     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C4
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 N23
CONECT      H28    1 N23
END   
HET    0KO             61
HETNAM     0KO 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfon
HETNAM   2 0KO yl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-t
HETNAM   3 0KO riazin-2-amine
FORMUL      0KO    C21 H27 N9 O3 S1

RESIDUE   0KP     44
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N2
CONECT      C2     4 C1   N1   C5   C11
CONECT      N1     3 C2   C3   H19
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 N4   C21  H15
CONECT      N4     2 C17  C18
CONECT      C18    3 N4   C19  H16
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C17  C20  H18
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 N1
END   
HET    0KP             44
HETNAM     0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)ph
HETNAM   2 0KP enyl]imidazolidin-4-one
FORMUL      0KP    C21 H18 N4 O1

RESIDUE   0KQ     41
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   N1   C5   C6
CONECT      N1     3 C2   C3   H18
CONECT      C3     3 N1   N2   N3
CONECT      N2     3 C1   C3   C4
CONECT      N3     2 C3   H1
CONECT      C4     4 N2   H3   H4   H5
CONECT      O1     1 C1
CONECT      C5     3 C2   C7   C11
CONECT      C6     4 C2   C17  C18  H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C5   C10  H10
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  N5   H11
CONECT      C15    3 N5   C19  H12
CONECT      C16    3 C12  C19  H13
CONECT      N5     2 C13  C15
CONECT      C17    4 C6   C18  H14  H15
CONECT      C18    4 C6   C17  H16  H17
CONECT      C19    3 C15  C16  CL1
CONECT      CL1    1 C19
CONECT      H1     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N1
END   
HET    0KQ             41
HETNAM     0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropy
HETNAM   2 0KQ l-2-imino-3-methylimidazolidin-4-one
FORMUL      0KQ    C18 H17 Cl1 N4 O1

RESIDUE   0KR     46
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   H21
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C11
CONECT      C3     3 C1   N2   O1
CONECT      C4     4 C1   C12  C13  H1
CONECT      O1     1 C3
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      N3     2 C2   H6
CONECT      C11    4 N2   H8   H9   H10
CONECT      C12    4 C4   C13  H11  H12
CONECT      C13    4 C4   C12  H13  H14
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N5   H16
CONECT      C19    3 C14  N5   H17
CONECT      C21    2 C16  C22
CONECT      N5     2 C17  C19
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N3
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N1
END   
HET    0KR             46
HETNAM     0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-
HETNAM   2 0KR yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
FORMUL      0KR    C21 H20 N4 O1

RESIDUE   0KS     40
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C4   C5   N1
CONECT      N1     3 C6   S2   C7
CONECT      S2     4 N1   O4   O5   C8
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C8     3 S2   C9   C10
CONECT      C9     3 C8   C12  H5
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C10  C13  H7
CONECT      C12    3 C9   C13  H8
CONECT      C13    3 C11  C12  H9
CONECT      C7     4 N1   H10  H11  H12
CONECT      C18    4 C1   C19  C20  O1
CONECT      C19    4 C18  F5   F4   F6
CONECT      C20    4 C18  F7   F9   F8
CONECT      F5     1 C19
CONECT      F4     1 C19
CONECT      F6     1 C19
CONECT      F7     1 C20
CONECT      F9     1 C20
CONECT      F8     1 C20
CONECT      O1     2 C18  H13
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 O1
END   
HET    0KS             40
HETNAM     0KS N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pheny
HETNAM   2 0KS l]-N-methylbenzenesulfonamide
FORMUL      0KS    C16 H13 F6 N1 O3 S1

RESIDUE   0KT     55
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   H3
CONECT      C5     3 C3   C6   H4
CONECT      C6     3 C4   C5   N1
CONECT      N1     3 C6   S2   C7
CONECT      S2     4 N1   O4   O5   C8
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C8     3 S2   C9   C10
CONECT      C9     3 C8   C12  H5
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C10  C13  H7
CONECT      C12    3 C9   C13  H8
CONECT      C13    3 C11  C12  H9
CONECT      C7     4 N1   H10  H11  H12
CONECT      C18    4 C1   C19  C20  O1
CONECT      C19    3 C18  C14  N2
CONECT      C20    4 C18  F7   F9   F8
CONECT      F7     1 C20
CONECT      F9     1 C20
CONECT      F8     1 C20
CONECT      O1     2 C18  H13
CONECT      C14    3 C19  C17  H14
CONECT      N2     3 C19  C16  C15
CONECT      C16    3 N2   C17  H15
CONECT      C17    3 C14  C16  H16
CONECT      C15    4 N2   C21  H17  H18
CONECT      C21    4 C15  O2   H19  H20
CONECT      O2     2 C21  C23
CONECT      C23    4 O2   H21  H22  H23
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 O1
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
END   
HET    0KT             55
HETNAM     0KT N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-m
HETNAM   2 0KT ethoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfona
HETNAM   3 0KT mide
FORMUL      0KT    C22 H23 F3 N2 O4 S1

RESIDUE   0KU     51
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      CL1    1 C01
CONECT      N08    3 C04  C09  H5
CONECT      C09    3 N08  C10  O13
CONECT      C10    3 C09  N11  O12
CONECT      N11    3 C10  C14  H6
CONECT      O12    1 C10
CONECT      O13    1 C09
CONECT      C14    4 N11  C15  C16  H7
CONECT      C15    4 C14  C17  N21  H8
CONECT      C16    3 C14  N22  S25
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H12  H11
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  N21  H16  H15
CONECT      N21    3 C15  C20  H17
CONECT      N22    2 C16  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  S25  C27
CONECT      S25    2 C16  C24
CONECT      C26    4 C23  H21  H19  H20
CONECT      C27    4 C24  O28  H23  H22
CONECT      O28    2 C27  H24
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 N11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H12    1 C18
CONECT      H11    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H15    1 C20
CONECT      H17    1 N21
CONECT      H21    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H23    1 C27
CONECT      H22    1 C27
CONECT      H24    1 O28
END   
HET    0KU             51
HETNAM     0KU N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-
HETNAM   2 0KU 1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediam
HETNAM   3 0KU ide
FORMUL      0KU    C19 H23 Cl1 N4 O3 S1

RESIDUE   0KV     69
CONECT      C7     4 C8   S    H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S      4 C7   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA1  HN1
CONECT      C1     3 O1   CA1  N2
CONECT      O1     1 C1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    4 CG1  N2   HD1 HD1A
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      C2     3 O2   CA2  N3
CONECT      N2     3 C1   CD1  CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   N2   HA2 HA2A
CONECT      C3     3 O3   CA3  H3
CONECT      N3     3 C2   CA3  HN3
CONECT      O3     1 C3
CONECT      C4     4 C5   CG3  H4A  H4
CONECT      C5     4 C4   C6   H5A  H5
CONECT      C6     4 C5   NE3  H6A  H6
CONECT      CA3    4 C3   N3   CB3  HA3
CONECT      CB3    4 CA3  CG3  HB3 HB3A
CONECT      CD3    4 NE3  CG3  HD3 HD3A
CONECT      NE3    3 C6   CD3  CZ3
CONECT      CG3    4 C4   CB3  CD3  HG3
CONECT      CZ3    3 NE3  NH1  NH2
CONECT      NH1    3 CZ3 HNH1 HNHA
CONECT      NH2    2 CZ3 HNH2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HA1    1 CA1
CONECT      HN1    1 N1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HN3    1 N3
CONECT      H4A    1 C4
CONECT      H5A    1 C5
CONECT      H6A    1 C6
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HG3    1 CG3
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0KV             69
HETSYN     0KV CVS1695
HETNAM     0KV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-
HETNAM   2 0KV N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopro
HETNAM   3 0KV pan-2-yl}acetamide
FORMUL      0KV    C23 H34 N6 O5 S1

RESIDUE   0KW     54
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      CL1    1 C01
CONECT      N08    3 C04  C09  H5
CONECT      C09    3 N08  C10  O13
CONECT      C10    3 C09  N11  O12
CONECT      N11    3 C10  C14  H6
CONECT      O12    1 C10
CONECT      O13    1 C09
CONECT      C14    4 N11  C15  C16  H7
CONECT      C15    4 C14  C17  N21  H8
CONECT      C16    3 C14  N22  S25
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H12  H11
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    4 C19  N21  H16  H15
CONECT      N21    3 C15  C20  H17
CONECT      N22    2 C16  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C23  S25  C27
CONECT      S25    2 C16  C24
CONECT      C26    4 C23  H20  H19  H21
CONECT      C27    4 C24  C28  H22  H23
CONECT      C28    4 C27  O29  H25  H24
CONECT      O29    2 C28  H26
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N08
CONECT      H6     1 N11
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H12    1 C18
CONECT      H11    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H15    1 C20
CONECT      H17    1 N21
CONECT      H20    1 C26
CONECT      H19    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H25    1 C28
CONECT      H24    1 C28
CONECT      H26    1 O29
END   
HET    0KW             54
HETNAM     0KW N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl
HETNAM   2 0KW -1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanedia
HETNAM   3 0KW mide
FORMUL      0KW    C20 H25 Cl1 N4 O3 S1

RESIDUE   0KX     45
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H2
CONECT      PB     4 O1B  O2B  O3B  N3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      N3A    3 PB   PA   H5
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  C1'  H11  H12
CONECT      C1'    4 O4'  C2'  N1   H13
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 N1   C5   H15
CONECT      O2     1 C2
CONECT      N4     3 C4   H16  H17
CONECT      H1     1 O1G
CONECT      H2     1 O3G
CONECT      H3     1 O1B
CONECT      H4     1 O2A
CONECT      H5     1 N3A
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 C1'
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 N4
CONECT      H17    1 N4
END   
HET    0KX             45
HETNAM     0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 0KX osphoryl]amino}phosphoryl]cytidine
FORMUL      0KX    C9 H17 N4 O12 P3

RESIDUE   0KY     31
CONECT      S      1 C9
CONECT      C9     3 S    N2   N1
CONECT      N2     3 C9   C8   H1
CONECT      N1     3 C9   C5   C6
CONECT      C5     4 N1   C3   H2   H3
CONECT      C3     4 C5   O1   C4   H4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H5   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C4     4 C3   H10  H11  H12
CONECT      C6     3 N1   N4   C7
CONECT      N4     3 C6   C10  H13
CONECT      C10    3 N4   N3   H14
CONECT      N3     2 C10  C7
CONECT      C7     3 C6   N3   C8
CONECT      C8     3 N2   C7   O2
CONECT      O2     1 C8
CONECT      H1     1 N2
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N4
CONECT      H14    1 C10
END   
HET    0KY             31
HETNAM     0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-
HETNAM   2 0KY purin-6-one
FORMUL      0KY    C10 H14 N4 O2 S1

RESIDUE   0KZ     39
CONECT      C2     3 N3   N1   O2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H2
CONECT      C7     4 C5   H3   H4   H5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H7
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      C4'    4 C5'  C6'  C7'  C3'
CONECT      C6'    4 C4'  C7'  C1'  H10
CONECT      C7'    4 C4'  C6'  H11  H12
CONECT      C1'    4 C6'  N1   C2'  H13
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C2'    4 C1'  C3'  H14  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 OP2
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C6'
CONECT      H11    1 C7'
CONECT      H12    1 C7'
CONECT      H13    1 C1'
CONECT      H14    1 C2'
CONECT      H15    1 C2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      OP3    2 P    H19
xxCONECT      H19    1 OP3
END   
HET    0KZ             39
HETSYN     0KZ 2'-exo-methanocarba-thymidine monophosphate; North-meth
HETSYN   2 0KZ anocarba-thymidine monophosphate
HETNAM     0KZ [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihy
HETNAM   2 0KZ dropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dih
HETNAM   3 0KZ ydrogen phosphate
FORMUL      0KZ    C12 H17 N2 O7 P1

RESIDUE   0L0     63
CONECT      N44    3 C26  C30  O31
CONECT      C33    4 C1   N10  H1   H2
CONECT      C7     4 C3   H3   H4   H5
CONECT      C6     3 C8   C1   C5
CONECT      C13    3 C12  C14  H6
CONECT      C8     4 C6   O47  H7   H8
CONECT      C16    3 C15  C17  H9
CONECT      C19    4 O18  H10  H11  H12
CONECT      C26    3 N44  C25  C27
CONECT      C1     3 C33  C6   C2
CONECT      C2     3 C1   C3   O45
CONECT      C3     3 C7   C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   H13
CONECT      O9     1 C30
CONECT      N10    3 C33  C29  H14
CONECT      C11    4 C12  C23  H15  H16
CONECT      C12    3 C13  C11  C17
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C16  C14  H18
CONECT      C17    3 C16  C12  H19
CONECT      O18    2 C19  C22
CONECT      C22    3 O18  C23  C25
CONECT      C23    3 C11  C22  C24
CONECT      C24    3 C23  C27  H20
CONECT      C25    3 C26  C22  H21
CONECT      C27    3 C26  C24  C28
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 N10  C28  C30
CONECT      C30    3 N44  O9   C29
CONECT      O31    2 N44  H23
CONECT      O45    2 C2   H24
CONECT      P46    4 O47  O48  O49  O50
CONECT      O47    2 C8   P46
CONECT      O48    1 P46
CONECT      O49    2 P46  H25
CONECT      O50    2 P46  H26
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C16
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C5
CONECT      H14    1 N10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C28
CONECT      H23    1 O31
CONECT      H24    1 O45
xxCONECT      H25    1 O49
xxCONECT      H26    1 O50
END   
HET    0L0             63
HETNAM     0L0 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqui
HETNAM   2 0L0 nolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl
HETNAM   3 0L0 )methyl dihydrogen phosphate
FORMUL      0L0    C25 H26 N3 O8 P1

RESIDUE   0L1     20
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   H10
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 O3
END   
HET    0L1             20
HETSYN     0L1 Adipic acid
HETNAM     0L1 hexanedioic acid
FORMUL      0L1    C6 H10 O4

RESIDUE   0L3     90
CONECT      O1G    1 PG
CONECT      PG     4 O1G  O3G  O2G  O3B
CONECT      O3G    2 PG   H1
CONECT      O2G    2 PG   H2
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H14  H15
CONECT      C5     3 C4   C6   C7
CONECT      C8     3 N9   C7   H16
CONECT      C7     3 C5   C8   C31
CONECT      C31    2 C7   C32
CONECT      C32    2 C31  C33
CONECT      C33    4 C32  C34  H17  H18
CONECT      C34    4 C33  C35  H19  H20
CONECT      C35    4 C34  N36  H21  H22
CONECT      N36    3 C35  C37  H23
CONECT      C37    3 N36  O38  C39
CONECT      O38    1 C37
CONECT      C39    4 C37  C40  H24  H25
CONECT      C40    4 C39  C41  H26  H27
CONECT      C41    4 C40  C42  H28  H29
CONECT      C42    4 C41  C43  H30  H31
CONECT      C43    4 C42  C44  H32  H33
CONECT      C44    4 C43  C45  H34  H35
CONECT      C45    4 C44  C46  H36  H37
CONECT      C46    4 C45  C47  H38  H39
CONECT      C47    4 C46  O48  H40  H41
CONECT      O48    2 C47  H42
CONECT      H1     1 O3G
CONECT      H2     1 O2G
CONECT      H3     1 O1B
CONECT      H4     1 O1A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C8
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 N36
CONECT      H24    1 C39
CONECT      H25    1 C39
CONECT      H26    1 C40
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C44
CONECT      H35    1 C44
CONECT      H36    1 C45
CONECT      H37    1 C45
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C47
CONECT      H41    1 C47
CONECT      H42    1 O48
END   
HET    0L3             90
HETNAM     0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)p
HETNAM   2 0L3 hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl
HETNAM   3 0L3 }-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-py
HETNAM   4 0L3 rrolo[2,3-d]pyrimidin-4-amine
FORMUL      0L3    C26 H42 N5 O14 P3

RESIDUE   0L4     60
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    2 PA   H1
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O1B  O2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O3T  O1G
CONECT      O2G    2 PG   H2
CONECT      O3T    2 PG   H3
CONECT      O1G    1 PG
CONECT      O1B    2 PB   H4
CONECT      O2B    1 PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  O4'  C3'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      C2'    4 C1'  C3'  H9   H10
CONECT      C3'    4 C4'  C2'  O3'  H11
CONECT      O3'    2 C3'  H12
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H13
CONECT      C7     3 C8   C5   C42
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H14  H15
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H16
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C42    2 C7   C43
CONECT      C43    2 C42  C44
CONECT      C44    4 C43  C45  H17  H18
CONECT      C45    4 C44  C46  H19  H20
CONECT      C46    4 C45  N47  H21  H22
CONECT      N47    3 C46  H23  H24
CONECT      H1     1 O1A
CONECT      H2     1 O2G
CONECT      H3     1 O3T
CONECT      H4     1 O1B
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 C2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C8
CONECT      H14    1 N6
CONECT      H15    1 N6
CONECT      H16    1 C2
CONECT      H17    1 C44
CONECT      H18    1 C44
CONECT      H19    1 C45
CONECT      H20    1 C45
CONECT      H21    1 C46
CONECT      H22    1 C46
CONECT      H23    1 N47
CONECT      H24    1 N47
END   
HET    0L4             60
HETNAM     0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[
HETNAM   2 0L4 (S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-bet
HETNAM   3 0L4 a-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   4 0L4 4-amine
FORMUL      0L4    C16 H24 N5 O12 P3

RESIDUE   0L5     86
CONECT      O36    1 C35
CONECT      C35    3 O36  C37  N34
CONECT      C37    4 C35  C38  H1   H2
CONECT      C38    4 C37  C39  H3   H4
CONECT      C39    4 C38  C40  H5   H6
CONECT      C40    4 C39  C41  H7   H8
CONECT      C41    4 C40  C42  H9   H10
CONECT      C42    4 C41  C43  H11  H12
CONECT      C43    4 C42  C44  H13  H14
CONECT      C44    4 C43  C45  H15  H16
CONECT      C45    4 C44  O46  H17  H18
CONECT      O46    2 C45  H19
CONECT      N34    3 C35  C33  H20
CONECT      C33    4 N34  C32  H21  H22
CONECT      C32    4 C33  C31  H23  H24
CONECT      C31    4 C32  C30  H25  H26
CONECT      C30    2 C31  C29
CONECT      C29    2 C30  C5
CONECT      C5     3 C29  C6   C4
CONECT      C6     3 C5   N1   H27
CONECT      N1     3 C6   C2   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H28
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C1'    4 N1   O4'  C2'  H29
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H30
CONECT      C3'    4 C4'  O3'  C2'  H31
CONECT      O3'    2 C3'  H32
CONECT      C2'    4 C1'  C3'  H33  H34
CONECT      C5'    4 C4'  O5'  H35  H36
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H37
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H38
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    1 PG
CONECT      O3G    2 PG   H39
CONECT      O2G    2 PG   H40
CONECT      H1     1 C37
CONECT      H2     1 C37
CONECT      H3     1 C38
CONECT      H4     1 C38
CONECT      H5     1 C39
CONECT      H6     1 C39
CONECT      H7     1 C40
CONECT      H8     1 C40
CONECT      H9     1 C41
CONECT      H10    1 C41
CONECT      H11    1 C42
CONECT      H12    1 C42
CONECT      H13    1 C43
CONECT      H14    1 C43
CONECT      H15    1 C44
CONECT      H16    1 C44
CONECT      H17    1 C45
CONECT      H18    1 C45
CONECT      H19    1 O46
CONECT      H20    1 N34
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C6
CONECT      H28    1 N3
CONECT      H29    1 C1'
CONECT      H30    1 C4'
CONECT      H31    1 C3'
CONECT      H32    1 O3'
CONECT      H33    1 C2'
CONECT      H34    1 C2'
CONECT      H35    1 C5'
CONECT      H36    1 C5'
xxCONECT      H37    1 O1A
xxCONECT      H38    1 O2B
xxCONECT      H39    1 O3G
xxCONECT      H40    1 O2G
END   
HET    0L5             86
HETNAM     0L5 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl
HETNAM   2 0L5 }uridine 5'-(tetrahydrogen triphosphate)
FORMUL      0L5    C24 H40 N3 O16 P3

RESIDUE   0L6     59
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H2   H3
CONECT      C5     3 C4   C29  C6
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    4 C30  C32  H4   H5
CONECT      C32    4 C31  C33  H6   H7
CONECT      C33    4 C32  N34  H8   H9
CONECT      N34    3 C33  H10  H11
CONECT      C6     4 C5   N1   H13  H14
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H15
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H16  H17
CONECT      C3'    4 C2'  O3'  C4'  H18
CONECT      O3'    2 C3'  H19
CONECT      C4'    4 O4'  C3'  C5'  H20
CONECT      C5'    4 C4'  O5'  H21  H22
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H23
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H24
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H25
CONECT      O2G    2 PG   H26
CONECT      O3G    1 PG
CONECT      H1     1 N3
CONECT      H2     1 N4
CONECT      H3     1 N4
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 N34
CONECT      H11    1 N34
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 C1'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C4'
CONECT      H21    1 C5'
CONECT      H22    1 C5'
xxCONECT      H23    1 O1A
xxCONECT      H24    1 O2B
xxCONECT      H25    1 O1G
xxCONECT      H26    1 O2G
END   
HET    0L6             59
HETNAM     0L6 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahyd
HETNAM   2 0L6 rogen triphosphate)
FORMUL      0L6    C14 H25 N4 O13 P3

RESIDUE   0L7     61
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2   H3
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 N3   C5   N9
CONECT      C7     3 C5   C32  C8
CONECT      C32    2 C7   C33
CONECT      C33    2 C32  C34
CONECT      C34    4 C33  C35  H4   H5
CONECT      C35    4 C34  C36  H6   H7
CONECT      C36    4 C35  N37  H8   H9
CONECT      N37    3 C36  H10  H11
CONECT      C8     3 C7   N9   H13
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H14
CONECT      C2'    4 C1'  C3'  H15  H16
CONECT      C3'    4 C2'  O3'  C4'  H17
CONECT      O3'    2 C3'  H18
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H19
CONECT      C5'    4 C4'  O5'  H20  H21
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H22
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H23
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O2G  O1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H24
CONECT      O1G    2 PG   H25
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C35
CONECT      H7     1 C35
CONECT      H8     1 C36
CONECT      H9     1 C36
CONECT      H10    1 N37
CONECT      H11    1 N37
CONECT      H13    1 C8
CONECT      H14    1 C1'
CONECT      H15    1 C2'
CONECT      H16    1 C2'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C4'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
xxCONECT      H22    1 O1A
xxCONECT      H23    1 O2B
xxCONECT      H24    1 O2G
xxCONECT      H25    1 O1G
END   
HET    0L7             61
HETNAM     0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-h
HETNAM   2 0L7 ydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phospho
HETNAM   3 0L7 ryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrr
HETNAM   4 0L7 olo[2,3-d]pyrimidin-4-one
FORMUL      0L7    C16 H24 N5 O13 P3

RESIDUE   0L8     34
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   BR1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  O14
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  H6
CONECT      C13    3 C5   C14  C17
CONECT      O14    2 C10  H7
CONECT      BR1    1 C3
CONECT      C16    4 C1   O17  H8   H9
CONECT      O17    2 C16  H10
CONECT      C14    3 C13  C15  H11
CONECT      C17    3 C13  O1   H12
CONECT      C15    3 C14  O1   H13
CONECT      O1     2 C17  C15
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 O14
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 O17
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C15
END   
HET    0L8             34
HETNAM     0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-o
HETNAM   2 0L8 l
FORMUL      0L8    C17 H13 Br1 O3

RESIDUE   0L9     40
CONECT      CL1    1 C19
CONECT      C19    3 CL1  C20  C18
CONECT      C20    3 C19  C21  H1
CONECT      C21    3 C20  C10  H2
CONECT      C18    3 C19  C17  H3
CONECT      C17    3 C18  C10  H4
CONECT      C10    3 C21  C17  C9
CONECT      C9     3 C10  C8   C5
CONECT      C8     3 C9   C11  C7
CONECT      C11    4 C8   O13  C12  H5
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  H6   H7   H8
CONECT      C12    3 C11  O1   O2
CONECT      O1     2 C12  H9
CONECT      O2     1 C12
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H10
CONECT      C1     3 C6   BR   C2
CONECT      BR     1 C1
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C5   C3   N
CONECT      N      2 C4   C7
CONECT      C7     3 C8   N    C16
CONECT      C16    4 C7   H13  H14  H15
CONECT      H1     1 C20
CONECT      H2     1 C21
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 O1
CONECT      H10    1 C6
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
END   
HET    0L9             40
HETNAM     0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]
HETNAM   2 0L9 (methoxy)ethanoic acid
FORMUL      0L9    C19 H15 Br1 Cl1 N1 O3

RESIDUE   0LA     31
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C9A  H2
CONECT      C9A    3 C1   N9   C4A
CONECT      N9     3 C9A  C8A  H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C9A  C4   C4B
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8A    3 N9   C4B  C8
CONECT      C8     3 C8A  C7   H7
CONECT      C7     3 C6   C8   C10
CONECT      C10    4 C7   C14  C11  H8
CONECT      C14    4 C10  H9   H10  H11
CONECT      C11    3 C10  O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H12
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 N9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 O12
END   
HET    0LA             31
HETSYN     0LA (S)-carprofen
HETNAM     0LA (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
FORMUL      0LA    C15 H12 Cl1 N1 O2

RESIDUE   0LB     56
CONECT      N29    1 C28
CONECT      C28    2 N29  C25
CONECT      C25    4 C28  C27  C26  N24
CONECT      C27    4 C25  C26  H3   H4
CONECT      C26    4 C25  C27  H5   H6
CONECT      N24    3 C25  C22  H7
CONECT      C22    3 N24  O23  C18
CONECT      O23    1 C22
CONECT      C18    4 C22  C16  C20  H8
CONECT      C16    4 C18  C17  H9   H10
CONECT      C20    4 C18  C21  C14  H11
CONECT      C21    4 C20  C19  H12  H13
CONECT      C19    4 C21  C17  H14  H15
CONECT      C17    4 C16  C19  H16  H17
CONECT      C14    3 C20  O15  N8
CONECT      O15    1 C14
CONECT      N8     3 C14  C10  C7
CONECT      C10    4 N8   C12  H18  H19
CONECT      C12    4 C10  N11  H20  H21
CONECT      N11    3 C12  C9   C2
CONECT      C9     4 N11  C7   H22  H23
CONECT      C7     4 N8   C9   H24  H25
CONECT      C2     3 N11  C4   C1
CONECT      C4     3 C2   C6   H26
CONECT      C6     3 C4   C5   H27
CONECT      C5     3 C6   F13  C3
CONECT      F13    1 C5
CONECT      C3     3 C5   C1   H28
CONECT      C1     3 C2   C3   H29
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 N24
CONECT      H8     1 C18
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C4
CONECT      H27    1 C6
CONECT      H28    1 C3
CONECT      H29    1 C1
END   
HET    0LB             56
HETNAM     0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)pi
HETNAM   2 0LB perazin-1-yl]carbonyl}cyclohexanecarboxamide
FORMUL      0LB    C22 H27 F1 N4 O2

RESIDUE   0LC     55
CONECT      O24    1 C23
CONECT      C23    3 O24  N25  C18
CONECT      N25    3 C23  C26  H1
CONECT      C26    4 N25  C29  C28  C27
CONECT      C29    2 C26  N30
CONECT      N30    1 C29
CONECT      C28    4 C26  C27  H4   H5
CONECT      C27    4 C26  C28  H6   H7
CONECT      C18    4 C23  C19  C17  H8
CONECT      C19    4 C18  C20  H9   H10
CONECT      C20    4 C19  C22  H11  H12
CONECT      C22    4 C20  C21  H13  H14
CONECT      C21    4 C22  C17  H15  H16
CONECT      C17    4 C18  C21  C15  H17
CONECT      C15    3 C17  O16  N10
CONECT      O16    1 C15
CONECT      N10    3 C15  C12  C11
CONECT      C12    4 N10  C13  H18  H19
CONECT      C13    4 C12  C1   H20  H21
CONECT      C1     3 C13  C2   N3
CONECT      C11    4 N10  C2   H22  H23
CONECT      C2     3 C1   C11  C5
CONECT      C5     3 C2   C7   C4
CONECT      C7     3 C5   C6   H24
CONECT      C6     3 C7   F14  C8
CONECT      F14    1 C6
CONECT      C8     3 C6   C9   H25
CONECT      C9     3 C8   C4   H26
CONECT      C4     3 C5   C9   N3
CONECT      N3     3 C1   C4   H27
CONECT      H1     1 N25
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 N3
END   
HET    0LC             55
HETNAM     0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tet
HETNAM   2 0LC rahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexane
HETNAM   3 0LC carboxamide
FORMUL      0LC    C23 H25 F1 N4 O2

RESIDUE   0LD     53
CONECT      C33    3 C32  C28  H1
CONECT      C32    3 C33  C31  H2
CONECT      C4     3 C20  C3   H3
CONECT      C13    4 C19  O24  H4   H5
CONECT      C20    3 C4   C16  C22
CONECT      C21    3 C19  N12  H6
CONECT      C18    3 C19  C17  C14
CONECT      C16    3 C20  N11  H7
CONECT      C19    3 C13  C21  C18
CONECT      C31    3 C32  C30  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C28  H10
CONECT      C28    3 C33  C29  N11
CONECT      C17    3 C18  C15  O26
CONECT      C15    3 C17  C1   N12
CONECT      C22    3 C20  N10  N9
CONECT      C3     3 C4   C2   N8
CONECT      C2     3 C3   N9   O5
CONECT      C1     4 C15  H11  H12  H13
CONECT      C14    4 C18  N8   H14  H15
CONECT      N12    2 C21  C15
CONECT      N10    2 C22  N11
CONECT      N11    3 C16  C28  N10
CONECT      N9     3 C22  C2   O25
CONECT      N8     3 C3   C14  H16
CONECT      O6     2 P23  H17
CONECT      O27    1 P23
CONECT      O5     1 C2
CONECT      O7     2 P23  H18
CONECT      O26    2 C17  H19
CONECT      O25    2 N9   H20
CONECT      O24    2 C13  P23
CONECT      P23    4 O6   O27  O7   O24
CONECT      H1     1 C33
CONECT      H2     1 C32
CONECT      H3     1 C4
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C21
CONECT      H7     1 C16
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 N8
xxCONECT      H17    1 O6
xxCONECT      H18    1 O7
CONECT      H19    1 O26
CONECT      H20    1 O25
END   
HET    0LD             53
HETNAM     0LD (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H
HETNAM   2 0LD -pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyri
HETNAM   3 0LD din-3-yl)methyl dihydrogen phosphate
FORMUL      0LD    C20 H20 N5 O7 P1

RESIDUE   0LF     40
CONECT      N      3 CA   CD   H2
CONECT      CA     4 N    C    CB   H02
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD     4 N    CG   H33  H32
CONECT      CG     4 CD   CB   O26  H34
CONECT      CB     4 CA   CG   H36  H35
CONECT      O26    2 CG   C27
CONECT      C27    4 O26  C28  H44  H43
CONECT      C28    4 C27  C29  H46  H45
CONECT      C29    4 C28  C30  H48  H47
CONECT      C30    4 C29  C31  H49  H50
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H51
CONECT      C33    3 C32  C34  H52
CONECT      C34    3 C33  C35  H53
CONECT      C35    3 C34  C36  H54
CONECT      C36    3 C31  C35  H
CONECT      H02    1 CA
CONECT      H33    1 CD
CONECT      H32    1 CD
CONECT      H34    1 CG
CONECT      H36    1 CB
CONECT      H35    1 CB
CONECT      H44    1 C27
CONECT      H43    1 C27
CONECT      H46    1 C28
CONECT      H45    1 C28
CONECT      H48    1 C29
CONECT      H47    1 C29
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 C32
CONECT      H52    1 C33
CONECT      H53    1 C34
CONECT      H54    1 C35
CONECT      H      1 C36
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0LF             40
HETNAM     0LF (4R)-4-(4-phenylbutoxy)-L-proline
FORMUL      0LF    C15 H21 N1 O3

RESIDUE   0LG     90
CONECT      O14    1 S11
CONECT      S11    4 O14  O13  C12  N7
CONECT      O13    1 S11
CONECT      C12    4 S11  H1   H2   H3
CONECT      N7     3 S11  C10  C6
CONECT      C10    4 N7   H4   H5   H6
CONECT      C6     3 N7   C1   C5
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   C9
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C2   C4   H9
CONECT      C8     3 C4   O15  N16
CONECT      O15    1 C8
CONECT      N16    3 C8   C17  H10
CONECT      C17    4 N16  C18  C22  H11
CONECT      C18    4 C17  C19  O21  H12
CONECT      C19    4 C18  N20  H13  H14
CONECT      N20    3 C19  C37  H15
CONECT      C37    4 N20  C38  H17  H18
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  H19
CONECT      C40    3 C39  C44  C41
CONECT      C44    4 C40  C45  C46  H20
CONECT      C45    4 C44  H21  H22  H23
CONECT      C46    4 C44  H24  H25  H26
CONECT      C41    3 C40  C42  H27
CONECT      C42    3 C41  C43  H28
CONECT      C43    3 C38  C42  H29
CONECT      O21    2 C18  H30
CONECT      C22    4 C17  O34  H31  H32
CONECT      O34    2 C22  C35
CONECT      C35    4 O34  C36  H33  H34
CONECT      C36    3 C35  C33  H35
CONECT      C33    3 C36  C26  H36
CONECT      C26    4 C33  C25  H37  H38
CONECT      C25    4 C26  N23  C27  H39
CONECT      N23    3 C25  C9   H40
CONECT      C9     3 C2   N23  O24
CONECT      O24    1 C9
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H41
CONECT      C29    3 C28  C30  H42
CONECT      C30    3 C29  C31  H43
CONECT      C31    3 C30  C32  H44
CONECT      C32    3 C27  C31  H45
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C5
CONECT      H9     1 C3
CONECT      H10    1 N16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N20
CONECT      H17    1 C37
CONECT      H18    1 C37
CONECT      H19    1 C39
CONECT      H20    1 C44
CONECT      H21    1 C45
CONECT      H22    1 C45
CONECT      H23    1 C45
CONECT      H24    1 C46
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H27    1 C41
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 O21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C35
CONECT      H34    1 C35
CONECT      H35    1 C36
CONECT      H36    1 C33
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C25
CONECT      H40    1 N23
CONECT      H41    1 C28
CONECT      H42    1 C29
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C32
END   
HET    0LG             90
HETNAM     0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)ben
HETNAM   2 0LG zyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazab
HETNAM   3 0LG icyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-m
HETNAM   4 0LG ethylmethanesulfonamide
FORMUL      0LG    C35 H44 N4 O6 S1

RESIDUE   0LH     24
CONECT      CAG    3 CAF  NAL  H1
CONECT      CAF    3 CAG  CAJ  H2
CONECT      CAJ    3 CAF  CAD  CAK
CONECT      CAD    3 CAJ  CAB  H3
CONECT      CAB    3 CAD  CAC  H4
CONECT      CAC    3 CAB  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAJ  CAE  NAL
CONECT      NAL    3 CAG  CAK  CAI
CONECT      CAI    4 NAL  CAH  H7   H8
CONECT      CAH    4 CAI  NAA  H9   H10
CONECT      NAA    3 CAH  H11  H12
CONECT      H1     1 CAG
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 NAA
CONECT      H12    1 NAA
END   
HET    0LH             24
HETNAM     0LH 2-(1H-indol-1-yl)ethanamine
FORMUL      0LH    C10 H12 N2

RESIDUE   0LI     66
CONECT      N1     2 C84  C1
CONECT      N3     3 C20  C21  C24
CONECT      C4     2 C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N2   C14  C18
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  C19
CONECT      C20    4 N3   C16  H20 H20A
CONECT      C21    4 N3   C22  H21 H21A
CONECT      C22    4 C21  N4   H22 H22A
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C81    3 C82  C84  H81
CONECT      C82    3 C81  C83  H82
CONECT      C83    3 C82  N81  H83
CONECT      N81    2 C83  N82
CONECT      N82    3 N81  C84  C2
CONECT      C84    3 N1   C81  N82
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 N82  C1   C3
CONECT      C3     2 C4   C2
CONECT      C9     3 C8   C10  C12
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    3 C9   O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C13  C12  HN2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C17  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      C23    4 C24  N4   H23 H23A
CONECT      C25    4 N4   H25 H25A H25B
CONECT      N4     3 C22  C23  C25
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H81    1 C81
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    0LI             66
HETSYN     0LI Ponatinib
HETNAM     0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[
HETNAM   2 0LI (4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen
HETNAM   3 0LI yl}benzamide
FORMUL      0LI    C29 H27 F3 N6 O1

RESIDUE   0LJ     44
CONECT      C10    3 N09  O11  C12
CONECT      C15    4 N13  C16  C19  H1
CONECT      C17    4 C16  C18  H2   H3
CONECT      C21    3 C22  C18  H4
CONECT      C22    3 C21  C23  H5
CONECT      C24    3 C19  C23  H6
CONECT      C01    3 C02  C06  H7
CONECT      C02    3 C01  C03  CL7
CONECT      C03    3 C02  C04  F08
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  N09
CONECT      C06    3 C01  C05  H9
CONECT      CL7    1 C02
CONECT      F08    1 C03
CONECT      N09    3 C10  C05  H10
CONECT      O11    1 C10
CONECT      C12    3 C10  N13  O14
CONECT      N13    3 C15  C12  H11
CONECT      O14    1 C12
CONECT      C16    4 C15  C17  N20  H12
CONECT      C18    3 C17  C21  C19
CONECT      C19    3 C15  C24  C18
CONECT      N20    3 C16  C25  H13
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 N20  N26  N27
CONECT      N26    2 C25  H15
CONECT      N27    3 C25  H16  H17
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C01
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 N09
CONECT      H11    1 N13
CONECT      H12    1 C16
CONECT      H13    1 N20
CONECT      H14    1 C23
CONECT      H15    1 N26
CONECT      H16    1 N27
CONECT      H17    1 N27
END   
HET    0LJ             44
HETNAM     0LJ N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]
HETNAM   2 0LJ -N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0LJ    C18 H17 Cl1 F1 N5 O2

RESIDUE   0LK     44
CONECT      C13    3 C12  N14  O16
CONECT      C15    3 C22  N14  C18
CONECT      C20    3 C21  C19  CL
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C15  C21  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C03  C08  N11  H6
CONECT      C08    4 C07  C09  N10  H7
CONECT      C09    4 C04  C08  H8   H9
CONECT      N10    3 C08  C25  H10
CONECT      N11    3 C07  C12  H11
CONECT      C12    3 C13  N11  O17
CONECT      N14    3 C13  C15  H12
CONECT      O16    1 C13
CONECT      O17    1 C12
CONECT      C18    3 C15  C19  H13
CONECT      C19    3 C20  C18  H14
CONECT      CL     1 C20
CONECT      F24    1 C21
CONECT      C25    3 N10  N26  N27
CONECT      N26    3 C25  H15  H16
CONECT      N27    2 C25  H17
CONECT      H1     1 C22
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT      H12    1 N14
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 N26
CONECT      H16    1 N26
CONECT      H17    1 N27
END   
HET    0LK             44
HETNAM     0LK N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]
HETNAM   2 0LK -N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0LK    C18 H17 Cl1 F1 N5 O2

RESIDUE   0LL     39
CONECT      C13    3 C12  N14  O16
CONECT      C15    3 C22  N14  C18
CONECT      C20    3 C21  C19  CL
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C15  C21  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  H5
CONECT      C07    4 C03  C08  N11  H6
CONECT      C08    4 C07  C09  N10  H7
CONECT      C09    4 C04  C08  H8   H9
CONECT      N10    3 C08  H10  H11
CONECT      N11    3 C07  C12  H13
CONECT      C12    3 C13  N11  O17
CONECT      N14    3 C13  C15  H14
CONECT      O16    1 C13
CONECT      O17    1 C12
CONECT      C18    3 C15  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      CL     1 C20
CONECT      F24    1 C21
CONECT      H1     1 C22
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C05
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C08
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 N10
CONECT      H11    1 N10
CONECT      H13    1 N11
CONECT      H14    1 N14
CONECT      H15    1 C18
CONECT      H16    1 C19
END   
HET    0LL             39
HETNAM     0LL N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl
HETNAM   2 0LL oro-3-fluorophenyl)ethanediamide
FORMUL      0LL    C17 H15 Cl1 F1 N3 O2

RESIDUE   0LM     50
CONECT      C10    3 C08  N11  O12
CONECT      C13    4 N11  C14  C18  H1
CONECT      C15    4 C21  C22  C14  N16
CONECT      C17    4 C20  N16  C18  C19
CONECT      C20    4 C17  H2   H3   H4
CONECT      C21    4 C15  H5   H6   H7
CONECT      C22    4 C15  H8   H9   H10
CONECT      C01    3 C02  C06  H11
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  F25
CONECT      C04    3 C03  C05  H12
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H13
CONECT      N07    3 C05  C08  H14
CONECT      C08    3 C10  N07  O09
CONECT      O09    1 C08
CONECT      N11    3 C10  C13  H15
CONECT      O12    1 C10
CONECT      C14    4 C13  C15  H16  H17
CONECT      N16    3 C15  C17  C23
CONECT      C18    4 C13  C17  H19  H20
CONECT      C19    4 C17  H21  H22  H23
CONECT      C23    4 N16  H24  H25  H26
CONECT      CL     1 C02
CONECT      F25    1 C03
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 N07
CONECT      H15    1 N11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
END   
HET    0LM             50
HETNAM     0LM N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpi
HETNAM   2 0LM peridin-4-yl)ethanediamide
FORMUL      0LM    C18 H25 Cl1 F1 N3 O2

RESIDUE   0LN     80
CONECT      O36    1 C34
CONECT      C34    3 O36  N35  C19
CONECT      N35    3 C34  C38  C37
CONECT      C38    4 N35  H1   H2   H3
CONECT      C37    4 N35  C39  H4   H5
CONECT      C39    4 C37  C40  H6   H7
CONECT      C40    4 C39  C41  H8   H9
CONECT      C41    4 C40  N31  H10  H11
CONECT      N31    3 C41  C42  S30
CONECT      C42    4 N31  H12  H13  H14
CONECT      S30    4 N31  O32  O33  N29
CONECT      O32    1 S30
CONECT      O33    1 S30
CONECT      N29    3 S30  C27  H15
CONECT      C27    3 N29  O28  C1
CONECT      O28    1 C27
CONECT      C1     3 C27  C6   C2
CONECT      C19    3 C34  C20  C18
CONECT      C20    4 C19  N9   H16  H17
CONECT      N9     3 C20  C5   C8
CONECT      C5     3 N9   C6   C4
CONECT      C6     3 C1   C5   H18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C24  C16
CONECT      C24    3 C17  C23  H20
CONECT      C23    3 C24  O25  C22
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H21  H22  H23
CONECT      C22    3 C23  C21  H24
CONECT      C21    3 C22  C16  H25
CONECT      C16    3 C17  C21  C8
CONECT      C8     3 N9   C16  C7
CONECT      C7     3 C8   C4   C10
CONECT      C4     3 C5   C7   C3
CONECT      C3     3 C4   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      C10    4 C7   C15  C11  H28
CONECT      C15    4 C10  C14  H29  H30
CONECT      C14    4 C15  C13  H31  H32
CONECT      C13    4 C14  C12  H33  H34
CONECT      C12    4 C13  C11  H35  H36
CONECT      C11    4 C10  C12  H37  H38
CONECT      H1     1 C38
CONECT      H2     1 C38
CONECT      H3     1 C38
CONECT      H4     1 C37
CONECT      H5     1 C37
CONECT      H6     1 C39
CONECT      H7     1 C39
CONECT      H8     1 C40
CONECT      H9     1 C40
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C42
CONECT      H13    1 C42
CONECT      H14    1 C42
CONECT      H15    1 N29
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C6
CONECT      H19    1 C18
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C22
CONECT      H25    1 C21
CONECT      H26    1 C3
CONECT      H27    1 C2
CONECT      H28    1 C10
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C11
CONECT      H38    1 C11
END   
HET    0LN             80
HETNAM     0LN 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methano
HETNAM   2 0LN iminothioiminobutanoiminomethano)indolo[2,1-a][2]benzaz
HETNAM   3 0LN epine-14,23-dione 16,16-dioxide
FORMUL      0LN    C32 H38 N4 O5 S1

RESIDUE   0LO     24
CONECT      CAF    3 CAD  CAN  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAG  H4
CONECT      CAG    3 CAE  CAN  H5
CONECT      CAN    3 CAF  CAG  CAO
CONECT      CAO    3 CAN  CAJ  CAI
CONECT      CAJ    3 CAO  CAM  H6
CONECT      CAI    3 CAO  NAK  H7
CONECT      NAK    2 CAI  CAH
CONECT      CAH    3 NAK  CAM  H8
CONECT      CAM    3 CAJ  CAH  CAL
CONECT      CAL    3 CAM  OAB  OAA
CONECT      OAB    2 CAL  H9
CONECT      OAA    1 CAL
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 OAB
END   
HET    0LO             24
HETNAM     0LO 5-phenylpyridine-3-carboxylic acid
FORMUL      0LO    C12 H9 N1 O2

RESIDUE   0LP     54
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAB  NAR
CONECT      OAB    1 CAT
CONECT      NAR    3 CAT  CBB  H4
CONECT      CBB    4 NAR  CAZ  CBC  H5
CONECT      CAZ    4 CBB  OAG  CAV  H6
CONECT      OAG    2 CAZ  H7
CONECT      CBC    4 CBB  CBA  OAS  H8
CONECT      CBA    4 CBC  OAH  CAY  H9
CONECT      OAH    2 CBA  H10
CONECT      CAY    4 CBA  OAF  CAP  H11
CONECT      OAF    2 CAY  H12
CONECT      CAP    4 CAY  OAD  H13  H14
CONECT      OAD    2 CAP  H15
CONECT      OAS    2 CBC  CAW
CONECT      CAW    3 OAS  CAU  CAV
CONECT      CAU    3 CAW  OAE  OAC
CONECT      OAE    2 CAU  H16
CONECT      OAC    1 CAU
CONECT      CAV    3 CAZ  CAW  CAQ
CONECT      CAQ    4 CAV  CAI  H17  H18
CONECT      CAI    3 CAQ  CAJ  H19
CONECT      CAJ    3 CAI  CAX  H20
CONECT      CAX    3 CAJ  CAN  CAO
CONECT      CAN    3 CAX  CAL  H21
CONECT      CAL    3 CAN  CAK  H22
CONECT      CAK    3 CAL  CAM  H23
CONECT      CAM    3 CAK  CAO  H24
CONECT      CAO    3 CAX  CAM  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAR
CONECT      H5     1 CBB
CONECT      H6     1 CAZ
CONECT      H7     1 OAG
CONECT      H8     1 CBC
CONECT      H9     1 CBA
CONECT      H10    1 OAH
CONECT      H11    1 CAY
CONECT      H12    1 OAF
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 OAD
CONECT      H16    1 OAE
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAI
CONECT      H20    1 CAJ
CONECT      H21    1 CAN
CONECT      H22    1 CAL
CONECT      H23    1 CAK
CONECT      H24    1 CAM
CONECT      H25    1 CAO
END   
HET    0LP             54
HETNAM     0LP 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-pheny
HETNAM   2 0LP lprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
FORMUL      0LP    C20 H25 N1 O8

RESIDUE   0LQ     66
CONECT      C1     4 N1   C17  C19  H1
CONECT      N1     3 C1   C2   C20
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   O2   N2
CONECT      O2     1 C3
CONECT      N2     3 C3   C4   C17
CONECT      C4     4 N2   C5   C11  H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C5   C9   H7
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C11  C15  H12
CONECT      C17    4 C1   N2   C18  H13
CONECT      C18    4 C17  N3   H14  H15
CONECT      N3     3 C18  C19  H16
CONECT      C19    4 C1   N3   H18  H19
CONECT      C20    4 N1   C21  C27  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 C20  C28  C32
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C28  C30  H27
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C27  C31  H30
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 N3
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
END   
HET    0LQ             66
HETNAM     0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3
HETNAM   2 0LQ ,4-b]pyrazine-2,3-dione
FORMUL      0LQ    C32 H29 N3 O2

RESIDUE   0LR     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C3   C8   C10  H6
CONECT      C8     4 C7   C12  O13  H7
CONECT      C9     4 C10  N11  H8   H9
CONECT      C10    4 C7   C9   H10  H11
CONECT      N11    3 C9   C12  H12
CONECT      C12    4 C8   N11  H14  H15
CONECT      O13    2 C8   C14
CONECT      C14    4 O13  C15  H16  H17
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  C20  H19
CONECT      C18    3 C15  C19  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C17  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0LR             47
HETNAM     0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
FORMUL      0LR    C22 H23 N1 O1

RESIDUE   0LS     52
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C3   H3   H4
CONECT      C3     4 C2   C4   C8   H5
CONECT      C4     4 C3   C5   C6   H6
CONECT      C5     4 N1   C4   H7   H8
CONECT      C6     4 C4   C7   H9   H10
CONECT      C7     3 C6   C22  C26
CONECT      C8     4 C3   N9   H11  H12
CONECT      N9     3 C8   C10  C11
CONECT      C10    3 N9   C12  C16
CONECT      C11    3 N9   C17  C21
CONECT      C12    3 C10  C13  H13
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    3 C11  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C11  C20  H21
CONECT      C22    3 C7   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C7   C25  H26
CONECT      CL2    1 C14
CONECT      H1     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    0LS             52
HETNAM     0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-
HETNAM   2 0LS phenylaniline
FORMUL      0LS    C24 H25 Cl1 N2

RESIDUE   0LT     71
CONECT      C1     3 N2   C4   O10
CONECT      N2     3 C1   C3   C14
CONECT      C3     4 N2   C5   H1   H2
CONECT      C4     3 C1   C6   C12
CONECT      C5     4 C3   C9   C16  H3
CONECT      C6     3 C4   C7   H4
CONECT      C7     3 C6   C11  O18
CONECT      N8     3 C16  C17  H5
CONECT      C9     4 C5   C13  C17  H7
CONECT      O10    1 C1
CONECT      C11    3 C7   C15  O20
CONECT      C12    3 C4   C15  H8
CONECT      C13    4 C9   C19  H9   H10
CONECT      C14    4 N2   C25  C26  H11
CONECT      C15    3 C11  C12  H12
CONECT      C16    4 C5   N8   H13  H14
CONECT      C17    4 N8   C9   H15  H16
CONECT      O18    2 C7   C23
CONECT      C19    3 C13  C27  C28
CONECT      O20    2 C11  C29
CONECT      C21    4 C23  C24  H17  H18
CONECT      O22    2 C24  C30
CONECT      C23    4 O18  C21  H19  H20
CONECT      C24    4 C21  O22  H21  H22
CONECT      C25    4 C14  H23  H24  H25
CONECT      C26    4 C14  H26  H27  H28
CONECT      C27    3 C19  C31  H29
CONECT      C28    3 C19  C32  H30
CONECT      C29    4 O20  H31  H32  H33
CONECT      C30    4 O22  H34  H35  H36
CONECT      C31    3 C27  C33  H37
CONECT      C32    3 C28  C33  H38
CONECT      C33    3 C31  C32  H39
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N8
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
END   
HET    0LT             71
HETNAM     0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3
HETNAM   2 0LT -(3-methoxypropoxy)-N-(propan-2-yl)benzamide
FORMUL      0LT    C27 H38 N2 O4

RESIDUE   0LU     46
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C5   C6   H1
CONECT      C3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H3   H4
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C13  H5
CONECT      C9     3 C4   C13  H6
CONECT      C10    3 C5   S7   C14
CONECT      C11    3 C5   C15  H7
CONECT      C12    4 C6   C16  O17  H8
CONECT      C13    3 C8   C9   H9
CONECT      C14    3 C10  C18  H10
CONECT      C15    3 C11  C18  H11
CONECT      C16    4 C12  N19  H12  H13
CONECT      O17    2 C12  H14
CONECT      C18    3 C14  C15  H15
CONECT      N19    3 C16  C20  C21
CONECT      C20    4 N19  C22  H17  H18
CONECT      C21    4 N19  C23  H19  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C21  C22  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 O17
CONECT      H15    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    0LU             46
HETNAM     0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-
HETNAM   2 0LU 2-ol
FORMUL      0LU    C20 H23 N1 O1 S1

RESIDUE   0LV     27
CONECT      CAH    4 CAM  CAK  H1   H2
CONECT      CAM    4 CAH  CAA  CAB  OAI
CONECT      CAA    4 CAM  H3   H4   H5
CONECT      CAB    4 CAM  H6   H7   H8
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAK  CAJ
CONECT      CAK    3 CAH  CAL  CAF
CONECT      CAF    3 CAK  CAD  H9
CONECT      CAD    3 CAF  CAE  H10
CONECT      CAE    3 CAD  CAJ  H11
CONECT      CAJ    3 CAL  CAE  CAG
CONECT      CAG    4 CAJ  OAC  H12  H13
CONECT      OAC    2 CAG  H14
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAF
CONECT      H10    1 CAD
CONECT      H11    1 CAE
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 OAC
END   
HET    0LV             27
HETNAM     0LV (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
FORMUL      0LV    C11 H14 O2

RESIDUE   0LW     46
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C5   C6   H1
CONECT      C3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H3   H4
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C13  H5
CONECT      C9     3 C4   C13  H6
CONECT      C10    3 C5   S7   C14
CONECT      C11    3 C5   C15  H7
CONECT      C12    4 C6   C16  O17  H8
CONECT      C13    3 C8   C9   H9
CONECT      C14    3 C10  C18  H10
CONECT      C15    3 C11  C18  H11
CONECT      C16    4 C12  N19  H12  H13
CONECT      O17    2 C12  H14
CONECT      C18    3 C14  C15  H15
CONECT      N19    3 C16  C20  C21
CONECT      C20    4 N19  C22  H17  H18
CONECT      C21    4 N19  C23  H19  H20
CONECT      C22    4 C20  C23  H21  H22
CONECT      C23    4 C21  C22  H23  H24
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 O17
CONECT      H15    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
END   
HET    0LW             46
HETNAM     0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-
HETNAM   2 0LW 2-ol
FORMUL      0LW    C20 H23 N1 O1 S1

RESIDUE   0LX     57
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H1
CONECT      O04    2 N03  H2
CONECT      C05    4 C02  C06  C19  H3
CONECT      C06    4 C05  C07  H4   H5
CONECT      C07    4 C06  C08  H6   H7
CONECT      C08    4 C07  C09  H8   H9
CONECT      C09    4 C08  N10  H10  H11
CONECT      N10    3 C09  C11  H12
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C14  C16  F18
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C12  C16  H19
CONECT      F18    1 C15
CONECT      C19    4 C05  C20  H20  H21
CONECT      C20    4 C19  O21  C23  H22
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  H23  H24  H25
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  C26  H27
CONECT      C26    3 C25  C27  F29
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C23  C27  H29
CONECT      F29    1 C26
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 N10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C28
END   
HET    0LX             57
HETNAM     0LX (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluoropheny
HETNAM   2 0LX l)-2-methoxyethyl]-N-hydroxyhexanamide
FORMUL      0LX    C22 H28 F2 N2 O3

RESIDUE   0LY     47
CONECT      C2     3 C7   C3   BR
CONECT      C7     3 C2   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   N8   C4
CONECT      N8     3 C5   C9   H3
CONECT      C9     3 N8   O23  C10
CONECT      O23    1 C9
CONECT      C10    3 C9   O22  N11
CONECT      O22    1 C10
CONECT      N11    3 C10  C12  H4
CONECT      C12    4 N11  C17  C13  H5
CONECT      C17    4 C12  C16  H6   H7
CONECT      C16    4 C17  C21  C20  N15
CONECT      C21    4 C16  H8   H9   H10
CONECT      C20    4 C16  H11  H12  H13
CONECT      N15    3 C16  C14  H14
CONECT      C14    4 N15  C19  C18  C13
CONECT      C19    4 C14  H16  H17  H18
CONECT      C18    4 C14  H19  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C2   C4   H25
CONECT      BR     1 C2
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 N8
CONECT      H4     1 N11
CONECT      H5     1 C12
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N15
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C4
CONECT      H25    1 C3
END   
HET    0LY             47
HETNAM     0LY N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl
HETNAM   2 0LY )ethanediamide
FORMUL      0LY    C17 H24 Br1 N3 O2

RESIDUE   0LZ     42
CONECT      N01    3 C02  C15  H1
CONECT      C02    3 N01  C03  O07
CONECT      C03    3 C02  N04  O06
CONECT      N04    3 C03  C05  H2
CONECT      C05    3 N04  C08  C12
CONECT      O06    1 C03
CONECT      O07    1 C02
CONECT      C08    3 C05  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  CL1
CONECT      C11    3 C10  C12  F14
CONECT      C12    3 C05  C11  H5
CONECT      CL1    1 C10
CONECT      F14    1 C11
CONECT      C15    4 N01  C16  H7   H6
CONECT      C16    4 C15  N17  C21  H8
CONECT      N17    3 C16  C18  H9
CONECT      C18    4 N17  C19  H11  H12
CONECT      C19    4 C18  C20  H13  H14
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  C25
CONECT      C22    3 C20  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C21  C24  H18
CONECT      H1     1 N01
CONECT      H2     1 N04
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H7     1 C15
CONECT      H6     1 C15
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
END   
HET    0LZ             42
HETNAM     0LZ N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydro
HETNAM   2 0LZ isoquinolin-1-ylmethyl]ethanediamide
FORMUL      0LZ    C18 H17 Cl1 F1 N3 O2

RESIDUE   0M1     43
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  F08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C01
CONECT      F08    1 C02
CONECT      N09    3 C04  C10  H4
CONECT      C10    3 N09  C11  O14
CONECT      C11    3 C10  N12  O13
CONECT      N12    3 C11  C15  H5
CONECT      O13    1 C11
CONECT      O14    1 C10
CONECT      C15    4 N12  C16  H6   H7
CONECT      C16    4 C15  C17  O20  H8
CONECT      C17    4 C16  O18  C21  H9
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  O20  C23  C24
CONECT      O20    2 C16  C19
CONECT      C21    4 C17  N22  H10  H11
CONECT      N22    3 C21  H12  H13
CONECT      C23    4 C19  H15  H16  H17
CONECT      C24    4 C19  H18  H19  H20
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 N09
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 N22
CONECT      H13    1 N22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
END   
HET    0M1             43
HETNAM     0M1 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4
HETNAM   2 0M1 -yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide
FORMUL      0M1    C15 H19 Cl1 F1 N3 O4

RESIDUE   0M2     42
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     4 C1   N9   H1   H2
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   N9   H3   H4
CONECT      C7     3 C3   N12  C13
CONECT      C8     3 C3   C14  H5
CONECT      N9     3 C4   C6   C15
CONECT      C10    3 C5   N12  C16
CONECT      C11    3 C5   C17  H7
CONECT      N12    3 C7   C10  H8
CONECT      C13    3 C7   C18  H9
CONECT      C14    3 C8   C18  H10
CONECT      C15    4 N9   C19  H11  H12
CONECT      C16    3 C10  C20  H13
CONECT      C17    3 C11  C20  H14
CONECT      C18    3 C13  C14  H15
CONECT      C19    4 C15  C21  O22  H16
CONECT      C20    3 C16  C17  H17
CONECT      C21    4 C19  H18  H19  H20
CONECT      O22    2 C19  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H7     1 C11
CONECT      H8     1 N12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 O22
END   
HET    0M2             42
HETNAM     0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1
HETNAM   2 0M2 H)-yl)propan-2-ol
FORMUL      0M2    C19 H20 N2 O1

RESIDUE   0M3     65
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H8
CONECT      C12    4 N11  C13  C17  H9
CONECT      C13    4 C12  N14  H10  H11
CONECT      N14    3 C13  C15  H12
CONECT      C15    4 N14  C16  H14  H15
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C12  C16  H17  H18
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H19
CONECT      C21    4 N20  C22  H20  H21
CONECT      C22    4 C21  C23  C29  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C23  C27  H27
CONECT      C29    3 C22  C30  C34
CONECT      C30    3 C29  C31  H28
CONECT      C31    3 C30  C32  H29
CONECT      C32    3 C31  C33  H30
CONECT      C33    3 C32  C34  H31
CONECT      C34    3 C29  C33  H32
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 N11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 N20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
END   
HET    0M3             65
HETNAM     0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfo
HETNAM   2 0M3 nyl]amino}piperidine-3-carboxamide
FORMUL      0M3    C27 H31 N3 O3 S1

RESIDUE   0M4     42
CONECT      C01    3 C02  C06  CL1
CONECT      C02    3 C01  C03  F08
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C01  C05  H3
CONECT      CL1    1 C01
CONECT      F08    1 C02
CONECT      N09    3 C04  C10  H4
CONECT      C10    3 N09  C11  O14
CONECT      C11    3 C10  N12  O13
CONECT      N12    3 C11  C15  H5
CONECT      O13    1 C11
CONECT      O14    1 C10
CONECT      C15    4 N12  C16  H6   H7
CONECT      C16    4 C15  C17  C20  C21
CONECT      C17    4 C16  N18  H9   H8
CONECT      N18    3 C17  C19  H10
CONECT      C19    4 N18  C20  H12  H13
CONECT      C20    4 C16  C19  C22  H14
CONECT      C21    4 C16  C23  H15  H16
CONECT      C22    4 C20  C23  H18  H17
CONECT      C23    4 C21  C22  H20  H19
CONECT      H1     1 C03
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 N09
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H9     1 C17
CONECT      H8     1 C17
CONECT      H10    1 N18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H18    1 C22
CONECT      H17    1 C22
CONECT      H20    1 C23
CONECT      H19    1 C23
END   
HET    0M4             42
HETNAM     0M4 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocycl
HETNAM   2 0M4 openta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
FORMUL      0M4    C16 H19 Cl1 F1 N3 O2

RESIDUE   0M5     42
CONECT      C01    3 C02  C06  F
CONECT      C02    3 C01  C03  CL
CONECT      C03    3 C02  C04  H01
CONECT      C04    3 C03  C05  H02
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  H03
CONECT      C10    4 C11  C09  C13  H08
CONECT      C11    4 C10  C12  H09  H10
CONECT      C15    4 C14  C    H17  H16
CONECT      CL     1 C02
CONECT      F      1 C01
CONECT      N01    3 C05  C07  H04
CONECT      C07    3 N01  O01  C08
CONECT      O01    1 C07
CONECT      C08    3 C07  N02  O
CONECT      N02    3 C08  C09  H05
CONECT      O      1 C08
CONECT      C09    4 C10  N02  H06  H07
CONECT      C12    4 C11  N    H11  H12
CONECT      N      3 C12  C13  C14
CONECT      C13    4 C10  N    H13  H14
CONECT      C14    4 C15  N    C    H15
CONECT      C      4 C15  C14  H    H18
CONECT      H01    1 C03
CONECT      H02    1 C04
CONECT      H03    1 C06
CONECT      H08    1 C10
CONECT      H09    1 C11
CONECT      H10    1 C11
CONECT      H17    1 C15
CONECT      H16    1 C15
CONECT      H04    1 N01
CONECT      H05    1 N02
CONECT      H06    1 C09
CONECT      H07    1 C09
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H      1 C
CONECT      H18    1 C
END   
HET    0M5             42
HETNAM     0M5 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrr
HETNAM   2 0M5 olidin-3-yl]methyl}ethanediamide
FORMUL      0M5    C16 H19 Cl1 F1 N3 O2

RESIDUE   0M6     51
CONECT      CAK    3 CAI  CAV  H1
CONECT      CAI    3 CAK  CAH  H2
CONECT      CAH    3 CAI  CAJ  H3
CONECT      CAJ    3 CAH  CAL  H4
CONECT      CAL    3 CAJ  CAV  H5
CONECT      CAV    3 CAK  CAL  NAP
CONECT      NAP    3 CAV  CAU  H6
CONECT      CAU    3 NAP  SAG  N
CONECT      SAG    1 CAU
CONECT      N      3 CAU  CA   H7
CONECT      CA     4 N    CB   C    H8
CONECT      CB     4 CA   CG   H9   H10
CONECT      CG     4 CB   CD2  CD1  H11
CONECT      CD2    4 CG   H12  H13  H14
CONECT      CD1    4 CG   H15  H16  H17
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAZ  H18
CONECT      CAZ    4 NAQ  CAX  CAN  H19
CONECT      CAX    4 CAZ  OAF  H20  H21
CONECT      OAF    2 CAX  H22
CONECT      CAN    4 CAZ  CAM  H23  H24
CONECT      CAM    4 CAN  OAE  H25  H26
CONECT      OAE    2 CAM  H27
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 NAP
CONECT      H7     1 N
CONECT      H8     1 CA
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CG
CONECT      H12    1 CD2
CONECT      H13    1 CD2
CONECT      H14    1 CD2
CONECT      H15    1 CD1
CONECT      H16    1 CD1
CONECT      H17    1 CD1
CONECT      H18    1 NAQ
CONECT      H19    1 CAZ
CONECT      H20    1 CAX
CONECT      H21    1 CAX
CONECT      H22    1 OAF
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAM
CONECT      H26    1 CAM
CONECT      H27    1 OAE
END   
HET    0M6             51
HETSYN     0M6 SNJ-1715, bound form
HETNAM     0M6 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothi
HETNAM   2 0M6 oyl)-L-leucinamide
FORMUL      0M6    C17 H27 N3 O3 S1

RESIDUE   0M7     35
CONECT      O11    2 P3   H1
CONECT      P3     4 O11  O13  O12  C2
CONECT      O13    1 P3
CONECT      O12    2 P3   H2
CONECT      C2     4 P3   P1   C4   H3
CONECT      P1     4 C2   O15  O14  O16
CONECT      O15    2 P1   H4
CONECT      O14    1 P1
CONECT      O16    2 P1   H5
CONECT      C4     4 C2   N5   H6   H7
CONECT      N5     3 C4   C6   H8
CONECT      C6     4 N5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   H18  H19  H20
CONECT      H1     1 O11
CONECT      H2     1 O12
CONECT      H3     1 C2
CONECT      H4     1 O15
CONECT      H5     1 O16
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C10
END   
HET    0M7             35
HETNAM     0M7 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M7    C7 H19 N1 O6 P2

RESIDUE   0M8     41
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     1 P1
CONECT      O3     2 P1   H2
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O5   O4   O6
CONECT      O5     1 P2
CONECT      O4     2 P2   H4
CONECT      O6     2 P2   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C4     4 C5   C3   H16  H17
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C3   C1   H20  H21
CONECT      C1     4 C2   H22  H23  H24
CONECT      H1     1 O1
CONECT      H2     1 O3
CONECT      H3     1 C9
CONECT      H4     1 O4
CONECT      H5     1 O6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
END   
HET    0M8             41
HETNAM     0M8 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M8    C9 H23 N1 O6 P2

RESIDUE   0M9     29
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O3   O2   C9
CONECT      O3     2 P1   H2
CONECT      O2     1 P1
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O4   O5   O6
CONECT      O4     2 P2   H4
CONECT      O5     2 P2   H5
CONECT      O6     1 P2
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   H14  H15  H16
CONECT      H1     1 O1
CONECT      H2     1 O3
CONECT      H3     1 C9
CONECT      H4     1 O4
CONECT      H5     1 O5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C5
END   
HET    0M9             29
HETNAM     0M9 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0M9    C5 H15 N1 O6 P2

RESIDUE   0MA     80
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   C23  C24  C5
CONECT      C23    4 C4  H231 H232 H233
CONECT      C24    4 C4  H241 H242 H243
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C26  C14  C9
CONECT      C26    4 C8  H261 H262 H263
CONECT      C14    4 C8   C27  C15  C13
CONECT      C27    4 C14 H271 H272 H273
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C28  C22  C18
CONECT      C28    3 C17  O28  O29
CONECT      O28    1 C28
CONECT      O29    2 C28 HO29
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    4 C21  C29  C30  C19
CONECT      C29    4 C20 H291 H292 H293
CONECT      C30    4 C20 H301 H302 H303
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C17  C19  C13  H18
CONECT      C13    3 C14  C18  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C5   C9   C25  C1
CONECT      C25    4 C10 H251 H252 H253
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO29    1 O29
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    0MA             80
HETSYN     0MA (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-d
HETSYN   2 0MA ien-28-oic acid
HETNAM     0MA maslinic acid
FORMUL      0MA    C30 H46 O4

RESIDUE   0MB     34
CONECT      NJ     2 SAM  CAO
CONECT      NK     2 CAO  CAP
CONECT      NL     3 CAF  CAG  HL
CONECT      NQ     3 CAI  CAP  C10
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAD    3 CAB  CAN  HAD
CONECT      CAF    4 NL   C9  HAF1 HAF2
CONECT      CAG    4 NL   CAI HAG1 HAG2
CONECT      CAI    4 NQ   CAG HAI1 HAI2
CONECT      SAM    2 NJ   CAP
CONECT      CAN    3 CAE  CAD  CAO
CONECT      CAO    3 NJ   NK   CAN
CONECT      C9     4 CAF  C10 H91C H92C
CONECT      CAP    3 NK   NQ   SAM
CONECT      C10    4 NQ   C9  H101 H102
CONECT      HL     1 NL
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    0MB             34
HETNAM     0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
FORMUL      0MB    C13 H16 N4 S1

RESIDUE   0MC     91
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  CBQ  H4   H5
CONECT      CBQ    4 CAQ  CAX  CBT  H6
CONECT      CAX    4 CBQ  CAS  H7   H8
CONECT      CAS    4 CAX  CAU  H9   H10
CONECT      CAU    4 CAS  CBB  H11  H12
CONECT      CBB    4 CAU  CBT  H13  H14
CONECT      CBT    4 CBQ  CBB  OAI  CBJ
CONECT      OAI    2 CBT  H15
CONECT      CBJ    3 CBT  OAG  CBI
CONECT      OAG    1 CBJ
CONECT      CBI    3 CBJ  OAF  N
CONECT      OAF    1 CBI
CONECT      N      3 CBI  CBA  CA
CONECT      CBA    4 N    CAT  H16  H17
CONECT      CAT    4 CBA  CAR  H18  H19
CONECT      CAR    4 CAT  CB   H20  H21
CONECT      CB     4 CAR  CA   H22  H23
CONECT      CA     4 N    CB   C    H24
CONECT      C      3 CA   O    OBF
CONECT      O      1 C
CONECT      OBF    2 C    CBP
CONECT      CBP    4 OBF  CAZ  CBM  H25
CONECT      CAZ    4 CBP  CAV  H26  H27
CONECT      CAV    4 CAZ  CBK  H28  H29
CONECT      CBK    3 CAV  CAO  CAM
CONECT      CAO    3 CBK  CBO  H30
CONECT      CAM    3 CBK  CAN  H31
CONECT      CAN    3 CAM  CBN  H32
CONECT      CBN    3 CAN  OBC  CBO
CONECT      OBC    2 CBN  CAB
CONECT      CAB    4 OBC  H33  H34  H35
CONECT      CBO    3 CAO  CBN  OBD
CONECT      OBD    2 CBO  CAC
CONECT      CAC    4 OBD  H36  H37  H38
CONECT      CBM    3 CBP  CAP  CAL
CONECT      CAP    3 CBM  CBL  H39
CONECT      CAL    3 CBM  CAJ  H40
CONECT      CAJ    3 CAL  CAK  H41
CONECT      CAK    3 CAJ  CBL  H42
CONECT      CBL    3 CAP  CAK  OBE
CONECT      OBE    2 CBL  CAW
CONECT      CAW    4 OBE  CBG  H43  H44
CONECT      CBG    3 CAW  OAH  OAD
CONECT      OAH    1 CBG
CONECT      OAD    2 CBG  H45
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CBQ
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 OAI
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CA
CONECT      H25    1 CBP
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAO
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAB
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CAC
CONECT      H39    1 CAP
CONECT      H40    1 CAL
CONECT      H41    1 CAJ
CONECT      H42    1 CAK
CONECT      H43    1 CAW
CONECT      H44    1 CAW
CONECT      H45    1 OAD
END   
HET    0MC             91
HETNAM     0MC {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-
HETNAM   2 0MC 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]
HETNAM   3 0MC carbonyl}oxy)propyl]phenoxy}acetic acid
FORMUL      0MC    C35 H45 N1 O10

RESIDUE   0MD     91
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  CBQ  H4   H5
CONECT      CBQ    4 CAQ  CAX  CBT  H6
CONECT      CAX    4 CBQ  CAS  H7   H8
CONECT      CAS    4 CAX  CAU  H9   H10
CONECT      CAU    4 CAS  CBB  H11  H12
CONECT      CBB    4 CAU  CBT  H13  H14
CONECT      CBT    4 CBQ  CBB  OAI  CBJ
CONECT      OAI    2 CBT  H15
CONECT      CBJ    3 CBT  OAG  CBI
CONECT      OAG    1 CBJ
CONECT      CBI    3 CBJ  OAF  N
CONECT      OAF    1 CBI
CONECT      N      3 CBI  CBA  CA
CONECT      CBA    4 N    CAT  H16  H17
CONECT      CAT    4 CBA  CAR  H18  H19
CONECT      CAR    4 CAT  CB   H20  H21
CONECT      CB     4 CAR  CA   H22  H23
CONECT      CA     4 N    CB   C    H24
CONECT      C      3 CA   O    OBF
CONECT      O      1 C
CONECT      OBF    2 C    CBP
CONECT      CBP    4 OBF  CAZ  CBM  H25
CONECT      CAZ    4 CBP  CAV  H26  H27
CONECT      CAV    4 CAZ  CBK  H28  H29
CONECT      CBK    3 CAV  CAO  CAM
CONECT      CAO    3 CBK  CBO  H30
CONECT      CAM    3 CBK  CAN  H31
CONECT      CAN    3 CAM  CBN  H32
CONECT      CBN    3 CAN  OBC  CBO
CONECT      OBC    2 CBN  CAB
CONECT      CAB    4 OBC  H33  H34  H35
CONECT      CBO    3 CAO  CBN  OBD
CONECT      OBD    2 CBO  CAC
CONECT      CAC    4 OBD  H36  H37  H38
CONECT      CBM    3 CBP  CAP  CAL
CONECT      CAP    3 CBM  CBL  H39
CONECT      CAL    3 CBM  CAJ  H40
CONECT      CAJ    3 CAL  CAK  H41
CONECT      CAK    3 CAJ  CBL  H42
CONECT      CBL    3 CAP  CAK  OBE
CONECT      OBE    2 CBL  CAW
CONECT      CAW    4 OBE  CBG  H43  H44
CONECT      CBG    3 CAW  OAH  OAD
CONECT      OAH    1 CBG
CONECT      OAD    2 CBG  H45
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CBQ
CONECT      H7     1 CAX
CONECT      H8     1 CAX
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 OAI
CONECT      H16    1 CBA
CONECT      H17    1 CBA
CONECT      H18    1 CAT
CONECT      H19    1 CAT
CONECT      H20    1 CAR
CONECT      H21    1 CAR
CONECT      H22    1 CB
CONECT      H23    1 CB
CONECT      H24    1 CA
CONECT      H25    1 CBP
CONECT      H26    1 CAZ
CONECT      H27    1 CAZ
CONECT      H28    1 CAV
CONECT      H29    1 CAV
CONECT      H30    1 CAO
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAB
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAC
CONECT      H37    1 CAC
CONECT      H38    1 CAC
CONECT      H39    1 CAP
CONECT      H40    1 CAL
CONECT      H41    1 CAJ
CONECT      H42    1 CAK
CONECT      H43    1 CAW
CONECT      H44    1 CAW
CONECT      H45    1 OAD
END   
HET    0MD             91
HETNAM     0MD {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)-
HETNAM   2 0MD 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]
HETNAM   3 0MD carbonyl}oxy)propyl]phenoxy}acetic acid
FORMUL      0MD    C35 H45 N1 O10

RESIDUE   0ME     46
CONECT      C1     3 C2   C4   C8
CONECT      C2     3 C1   O3   C7
CONECT      O3     2 C2   C10
CONECT      C4     4 C1   C9   C15  H1
CONECT      C5     3 C6   C8   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C1   C5   H5
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 O3   C9   C11
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C9   C13  H9
CONECT      C15    4 C4   N16  H10  H11
CONECT      N16    3 C15  C17  H12
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C24  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C20  C22  H16  H17
CONECT      C22    4 C21  N23  H18  H19
CONECT      N23    3 C22  C24  H20
CONECT      C24    4 C19  N23  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 N23
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    0ME             46
HETNAM     0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
FORMUL      0ME    C20 H22 N2 O2

RESIDUE   0MF     64
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C15  H5
CONECT      C6     3 C3   C18  H6
CONECT      C7     3 C12  C13  H7
CONECT      C8     3 C14  C16  H8
CONECT      C9     3 C3   O37  H9
CONECT      C10    3 C4   C15  C17
CONECT      C11    3 C17  C19  C20
CONECT      C12    3 C7   C16  N29
CONECT      C13    3 C7   C14  N31
CONECT      C14    3 C8   C13  N32
CONECT      C15    3 C5   C10  O39
CONECT      C16    3 C8   C12  CL4
CONECT      C17    3 C10  C11  N28
CONECT      C18    3 C6   C21  O37
CONECT      C19    3 C11  C26  O38
CONECT      C20    3 C11  N30  O34
CONECT      C21    3 C18  N31  O35
CONECT      C22    4 C24  N29  H10  H11
CONECT      C23    4 C25  N29  H12  H13
CONECT      C24    4 C22  N30  H14  H15
CONECT      C25    4 C23  N30  H16  H17
CONECT      C26    4 C19  H18  H19  H20
CONECT      C27    4 O39  H21  H22  H23
CONECT      N28    2 C17  O38
CONECT      N29    3 C12  C22  C23
CONECT      N30    3 C20  C24  C25
CONECT      N31    3 C13  C21  H24
CONECT      N32    3 C14  O33  O36
CONECT      O33    1 N32
CONECT      O34    1 C20
CONECT      O35    1 C21
CONECT      O36    1 N32
CONECT      O37    2 C9   C18
CONECT      O38    2 C19  N28
CONECT      O39    2 C15  C27
CONECT      CL4    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N31
END   
HET    0MF             64
HETNAM     0MF N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MF oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]fur
HETNAM   3 0MF an-2-carboxamide
FORMUL      0MF    C27 H24 Cl1 N5 O7

RESIDUE   0MG     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   C3   H1
CONECT      C2     3 CA   O1   C
CONECT      O1     1 C2
CONECT      C3     4 CA   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   N2   H7   H8
CONECT      N2     3 C5   C6   H9
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6   H10  H11
CONECT      N4     3 C6   H12  H13
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0MG             29
HETNAM     0MG amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methani
HETNAM   2 0MG minium
FORMUL      0MG    C7 H15 N4 O3 1+

RESIDUE   0MH     64
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C15  H5
CONECT      C6     3 C3   C18  H6
CONECT      C7     3 C12  C13  H7
CONECT      C8     3 C14  C16  H8
CONECT      C9     3 C3   S39  H9
CONECT      C10    3 C4   C15  C17
CONECT      C11    3 C17  C19  C20
CONECT      C12    3 C7   C16  N29
CONECT      C13    3 C7   C14  N31
CONECT      C14    3 C8   C13  N32
CONECT      C15    3 C5   C10  O38
CONECT      C16    3 C8   C12  CL4
CONECT      C17    3 C10  C11  N28
CONECT      C18    3 C6   C21  S39
CONECT      C19    3 C11  C26  O37
CONECT      C20    3 C11  N30  O34
CONECT      C21    3 C18  N31  O35
CONECT      C22    4 C24  N29  H10  H11
CONECT      C23    4 C25  N29  H12  H13
CONECT      C24    4 C22  N30  H14  H15
CONECT      C25    4 C23  N30  H16  H17
CONECT      C26    4 C19  H18  H19  H20
CONECT      C27    4 O38  H21  H22  H23
CONECT      N28    2 C17  O37
CONECT      N29    3 C12  C22  C23
CONECT      N30    3 C20  C24  C25
CONECT      N31    3 C13  C21  H24
CONECT      N32    3 C14  O33  O36
CONECT      O33    1 N32
CONECT      O34    1 C20
CONECT      O35    1 C21
CONECT      O36    1 N32
CONECT      O37    2 C19  N28
CONECT      O38    2 C15  C27
CONECT      S39    2 C9   C18
CONECT      CL4    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 N31
END   
HET    0MH             64
HETNAM     0MH N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MH oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thi
HETNAM   3 0MH ophene-2-carboxamide
FORMUL      0MH    C27 H24 Cl1 N5 O6 S1

RESIDUE   0MJ     64
CONECT      C1     4 C3   C4   C7   H1
CONECT      O2     2 C5   C6
CONECT      C3     3 C1   C5   C9
CONECT      C4     3 C1   C6   C8
CONECT      C5     3 O2   C3   C10
CONECT      C6     3 O2   C4   C11
CONECT      C7     4 C1   N16  H2   H3
CONECT      C8     3 C4   C13  H4
CONECT      C9     3 C3   C12  H5
CONECT      C10    3 C5   C14  H6
CONECT      C11    3 C6   C15  H7
CONECT      C12    3 C9   C14  H8
CONECT      C13    3 C8   C15  H9
CONECT      C14    3 C10  C12  H10
CONECT      C15    3 C11  C13  H11
CONECT      N16    3 C7   C17  H12
CONECT      C17    3 N16  C18  O24
CONECT      C18    4 C17  C19  C23  H13
CONECT      C19    4 C18  C22  H14  H15
CONECT      C20    4 N21  C22  H16  H17
CONECT      N21    3 C20  C23  H18
CONECT      C22    4 C19  C20  N25  H20
CONECT      C23    4 C18  N21  H21  H22
CONECT      O24    1 C17
CONECT      N25    3 C22  S26  H23
CONECT      S26    4 N25  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    3 S26  C30  C34
CONECT      C30    3 C29  C33  H24
CONECT      C31    3 C32  C33  C35
CONECT      C32    3 C31  C34  H25
CONECT      C33    3 C30  C31  H26
CONECT      C34    3 C29  C32  H27
CONECT      C35    4 C31  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 N25
CONECT      H24    1 C30
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    0MJ             64
HETNAM     0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanth
HETNAM   2 0MJ en-9-ylmethyl)piperidine-3-carboxamide
FORMUL      0MJ    C27 H29 N3 O4 S1

RESIDUE   0MK     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H5   H6
CONECT      O1     2 C1   H7
CONECT      O2     2 C2   H8
CONECT      O3     2 C3   H9
CONECT      O4     2 C4   H10
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 O1
CONECT      H8     1 O2
CONECT      H9     1 O3
CONECT      H10    1 O4
END   
HET    0MK             20
HETNAM     0MK L-ribopyranose
FORMUL      0MK    C5 H10 O5

RESIDUE   0ML     31
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C4   H14
CONECT      O1     2 C2   H15
CONECT      C3     4 C1   H3   H4   H5
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   H6
CONECT      C5     4 N2   C6   H7   H8
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   I1   C10
CONECT      I1     1 C9
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C6   C10  H12
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H2     1 N
CONECT      H14    1 C2
CONECT      H15    1 O1
END   
HET    0ML             31
HETNAM     0ML (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide
FORMUL      0ML    C11 H15 I1 N2 O2

RESIDUE   0MM     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C9   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C10  C11  H5
CONECT      C6     3 C1   N21  H6
CONECT      C7     3 C2   C12  C14
CONECT      C8     3 C12  C13  C15
CONECT      C9     3 C3   C11  N23
CONECT      C10    3 C4   C5   N25
CONECT      C11    3 C5   C9  CL30
CONECT      C12    3 C7   C8   N22
CONECT      C13    3 C8   C20  O29
CONECT      C14    3 C7   N21 CL31
CONECT      C15    3 C8   N24  O27
CONECT      C16    4 C18  N23  H16 H16A
CONECT      C17    4 C19  N23  H17 H17A
CONECT      C18    4 C16  N24  H18 H18A
CONECT      C19    4 C17  N24  H19 H19A
CONECT      C20    4 C13  H20 H20A H20B
CONECT      N21    2 C6   C14
CONECT      N22    2 C12  O29
CONECT      N23    3 C9   C16  C17
CONECT      N24    3 C15  C18  C19
CONECT      N25    3 C10  O26  O28
CONECT      O26    1 N25
CONECT      O27    1 C15
CONECT      O28    1 N25
CONECT      O29    2 C13  N22
CONECT     CL30    1 C11
CONECT     CL31    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    0MM             48
HETNAM     0MM [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chlorop
HETNAM   2 0MM yridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone
FORMUL      0MM    C20 H17 Cl2 N5 O4

RESIDUE   0MN     46
CONECT      O3     1 C8
CONECT      C8     3 O3   C7   N1
CONECT      C7     4 C8   O2   H1   H2
CONECT      O2     2 C7   C6
CONECT      C6     3 O2   C5   C22
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C22    3 C6   C2   H6
CONECT      C2     3 C3   C22  O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H7   H8   H9
CONECT      N1     3 C8   C9   H10
CONECT      C9     3 N1   C14  C10
CONECT      C14    3 C9   C13  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  C15
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C15    3 C12  S    N2
CONECT      S      2 C15  C21
CONECT      C21    3 S    C16  C20
CONECT      C16    3 C21  N2   C17
CONECT      N2     2 C15  C16
CONECT      C20    3 C21  C19  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C19  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N1
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 C17
END   
HET    0MN             46
HETNAM     0MN N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy
HETNAM   2 0MN )acetamide
FORMUL      0MN    C22 H18 N2 O3 S1

RESIDUE   0MO     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C13  C14  H41
CONECT      O1     2 C4   C5
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C12  C14  HN2
CONECT      O2     2 C6   C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C14
CONECT      C4     4 O1   C3   H4   H4A
CONECT      C5     3 O1   C6   C15
CONECT      C6     3 O2   C5   C8
CONECT      C7     4 O2   H7   H7A  H7B
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 N2   C11  C13  H12
CONECT      C13    4 N1   C12  H13  H22
CONECT      C14    3 N1   N2   O3
CONECT      C15    3 C5   C10  H15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H41    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H22    1 C13
END   
HET    0MO             42
HETSYN     0MO 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
HETNAM     0MO (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
FORMUL      0MO    C15 H22 N2 O3

RESIDUE   0MP     73
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C13  O12
CONECT      C13    4 C1   C11  H7   H8
CONECT      O12    2 C1   C5
CONECT      C5     3 O12  N10  C6
CONECT      N10    2 C5   C9
CONECT      C9     3 N10  C8   H9
CONECT      C8     3 C9   C14  C7
CONECT      C14    4 C8   C15  H10  H11
CONECT      C15    4 C14  C17  C18  C16
CONECT      C17    4 C15  H12  H13  H14
CONECT      C18    4 C15  H15  H16  H17
CONECT      C16    4 C15  H18  H19  H20
CONECT      C7     3 C8   C6   H21
CONECT      C6     3 C5   C7   C11
CONECT      C11    4 C13  C6   N29  H22
CONECT      N29    3 C11  C28  H23
CONECT      C28    4 N29  C26  H25  H26
CONECT      C26    4 C28  O30  C25  H27
CONECT      O30    2 C26  H28
CONECT      C25    4 C26  N27  C31  H29
CONECT      N27    3 C25  C33  H30
CONECT      C33    3 N27  C35  O34
CONECT      C35    4 C33  H31  H32  H33
CONECT      O34    1 C33
CONECT      C31    4 C25  C19  H34  H35
CONECT      C19    3 C31  C20  C24
CONECT      C20    3 C19  C21  H36
CONECT      C21    3 C20  C22  H37
CONECT      C22    3 C21  F32  C23
CONECT      F32    1 C22
CONECT      C23    3 C22  C24  H38
CONECT      C24    3 C19  C23  H39
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C7
CONECT      H22    1 C11
CONECT      H23    1 N29
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C26
CONECT      H28    1 O30
CONECT      H29    1 C25
CONECT      H30    1 N27
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C35
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C23
CONECT      H39    1 C24
END   
HET    0MP             73
HETNAM     0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopenty
HETNAM   2 0MP l-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyri
HETNAM   3 0MP din]-4'-yl)amino)butan-2-yl)acetamide
FORMUL      0MP    C28 H38 F1 N3 O3

RESIDUE   0MQ     36
CONECT      O6     2 P2   H1
CONECT      P2     4 O6   O4   O5   C1
CONECT      O4     2 P2   H2
CONECT      O5     1 P2
CONECT      C1     4 P2   P1   C2   H3
CONECT      P1     4 C1   O3   O2   O1
CONECT      O3     1 P1
CONECT      O2     2 P1   H4
CONECT      O1     2 P1   H5
CONECT      C2     4 C1   N1   H6   H7
CONECT      N1     3 C2   C3   H8
CONECT      C3     4 N1   C4   C8   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C6   C8   H17  H18
CONECT      C8     4 C3   C7   H19  H20
CONECT      H1     1 O6
CONECT      H2     1 O4
CONECT      H3     1 C1
CONECT      H4     1 O2
CONECT      H5     1 O1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
END   
HET    0MQ             36
HETNAM     0MQ [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
FORMUL      0MQ    C8 H19 N1 O6 P2

RESIDUE   0MR     66
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   C7   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C1   C11  H5
CONECT      C6     3 C2   C16  H6
CONECT      C7     3 C3   C19  H7
CONECT      C8     3 C13  C14  H8
CONECT      C9     3 C15  C17  H9
CONECT      C10    3 C4   N29  H10
CONECT      C11    3 C5   C16  C18
CONECT      C12    3 C18  C20  C21
CONECT      C13    3 C8   C17  N31
CONECT      C14    3 C8   C15  N33
CONECT      C15    3 C9   C14  N34
CONECT      C16    3 C6   C11  O40
CONECT      C17    3 C9   C13  CL4
CONECT      C18    3 C11  C12  N30
CONECT      C19    3 C7   C22  N29
CONECT      C20    3 C12  C27  O39
CONECT      C21    3 C12  N32  O36
CONECT      C22    3 C19  N33  O37
CONECT      C23    4 C25  N31  H11  H12
CONECT      C24    4 C26  N31  H13  H14
CONECT      C25    4 C23  N32  H15  H16
CONECT      C26    4 C24  N32  H17  H18
CONECT      C27    4 C20  H19  H20  H21
CONECT      C28    4 O40  H22  H23  H24
CONECT      N29    2 C10  C19
CONECT      N30    2 C18  O39
CONECT      N31    3 C13  C23  C24
CONECT      N32    3 C21  C25  C26
CONECT      N33    3 C14  C22  H25
CONECT      N34    3 C15  O35  O38
CONECT      O35    1 N34
CONECT      O36    1 C21
CONECT      O37    1 C22
CONECT      O38    1 N34
CONECT      O39    2 C20  N30
CONECT      O40    2 C16  C28
CONECT      CL4    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 N33
END   
HET    0MR             66
HETNAM     0MR N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-
HETNAM   2 0MR oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyr
HETNAM   3 0MR idine-2-carboxamide
FORMUL      0MR    C28 H25 Cl1 N6 O6

RESIDUE   0MS     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C11  N22  H6
CONECT      C7     3 C3   C10  C12
CONECT      C8     3 C12  C13  C15
CONECT      C9     3 C5   C14  C20
CONECT      C10    3 C4   C7   CL2
CONECT      C11    3 C5   C6   BR2
CONECT      C12    3 C7   C8   N23
CONECT      C13    3 C8   C21  O27
CONECT      C14    3 C9   N22  N24
CONECT      C15    3 C8   N25  O26
CONECT      C16    4 C18  N24  H7   H8
CONECT      C17    4 C19  N24  H9   H10
CONECT      C18    4 C16  N25  H11  H12
CONECT      C19    4 C17  N25  H13  H14
CONECT      C20    4 C9   H15  H16  H17
CONECT      C21    4 C13  H18  H19  H20
CONECT      N22    2 C6   C14
CONECT      N23    2 C12  O27
CONECT      N24    3 C14  C16  C17
CONECT      N25    3 C15  C18  C19
CONECT      O26    1 C15
CONECT      O27    2 C13  N23
CONECT      CL2    1 C10
CONECT      BR2    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    0MS             49
HETNAM     0MS [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3
HETNAM   2 0MS -(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
FORMUL      0MS    C21 H20 Br1 Cl1 N4 O2

RESIDUE   0MT     49
CONECT      CAO    3 CAI  CAZ  H1
CONECT      CAI    3 CAO  CAW  H2
CONECT      CAW    3 CAI  CAU  CAJ
CONECT      CAU    3 CAW  OAD  OAA
CONECT      OAD    2 CAU  H3
CONECT      OAA    1 CAU
CONECT      CAJ    3 CAW  CAP  H4
CONECT      CAP    3 CAJ  CAZ  H5
CONECT      CAZ    3 CAO  CAP  NBF
CONECT      NBF    3 CAZ  CAV  CBE
CONECT      CAV    3 NBF  OAB  CBC
CONECT      OAB    1 CAV
CONECT      CBC    3 CAV  NAT  CBD
CONECT      NAT    3 CBC  NAS  H6
CONECT      NAS    2 NAT  CBB
CONECT      CBB    3 NAS  CAX  CBD
CONECT      CAX    3 CBB  CAK  CAL
CONECT      CAK    3 CAX  CAG  H7
CONECT      CAG    3 CAK  CAF  H8
CONECT      CAF    3 CAG  CAH  H9
CONECT      CAH    3 CAF  CAL  H10
CONECT      CAL    3 CAX  CAH  H11
CONECT      CBD    3 CBC  CBB  CBE
CONECT      CBE    4 NBF  CBD  CAY  H12
CONECT      CAY    3 CBE  CAM  CAN
CONECT      CAM    3 CAY  CAQ  H13
CONECT      CAQ    3 CAM  CBA  H14
CONECT      CBA    3 CAQ  NBG  CAR
CONECT      NBG    3 CBA  OAE  OAC
CONECT      OAE    1 NBG
CONECT      OAC    1 NBG
CONECT      CAR    3 CBA  CAN  H15
CONECT      CAN    3 CAY  CAR  H16
CONECT      H1     1 CAO
CONECT      H2     1 CAI
CONECT      H3     1 OAD
CONECT      H4     1 CAJ
CONECT      H5     1 CAP
CONECT      H6     1 NAT
CONECT      H7     1 CAK
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAL
CONECT      H12    1 CBE
CONECT      H13    1 CAM
CONECT      H14    1 CAQ
CONECT      H15    1 CAR
CONECT      H16    1 CAN
END   
HET    0MT             49
HETNAM     0MT 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-
HETNAM   2 0MT dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
FORMUL      0MT    C24 H16 N4 O5

RESIDUE   0MV     38
CONECT      O      1 C
CONECT      C      3 O    NAM  CA
CONECT      NAM    3 C    CAS  H1
CONECT      CAS    3 NAM  CAG  CAT
CONECT      CAG    3 CAS  CAC  H2
CONECT      CAC    3 CAG  CAD  H3
CONECT      CAD    3 CAC  CAH  H4
CONECT      CAH    3 CAD  CAT  H5
CONECT      CAT    3 CAS  CAH  CAP
CONECT      CAP    3 CAT  OAA  N
CONECT      OAA    1 CAP
CONECT      N      3 CAP  CA   H6
CONECT      CA     4 C    N    CB   H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  H10
CONECT      CZ3    3 CE3  CH2  H11
CONECT      CH2    3 CZ3  CZ2  H12
CONECT      CZ2    3 CH2  CE2  H13
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  H14
CONECT      CD1    3 CG   NE1  H15
CONECT      H1     1 NAM
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CE3
CONECT      H11    1 CZ3
CONECT      H12    1 CH2
CONECT      H13    1 CZ2
CONECT      H14    1 NE1
CONECT      H15    1 CD1
END   
HET    0MV             38
HETNAM     0MV (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodi
HETNAM   2 0MV azepine-2,5-dione
FORMUL      0MV    C18 H15 N3 O2

RESIDUE   0MW     38
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   H2
CONECT      C9     4 P1   P2   C8   H3
CONECT      P2     4 C9   O5   O4   O6
CONECT      O5     2 P2   H4
CONECT      O4     1 P2
CONECT      O6     2 P2   H5
CONECT      C8     4 C9   N1   H6   H7
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H10  H11
CONECT      C6     4 C7   C5   H12  H13
CONECT      C5     4 C6   C4   H14  H15
CONECT      C4     4 C5   C3   H16  H17
CONECT      C3     4 C4   C2   H18  H19
CONECT      C2     4 C3   H20  H21  H22
CONECT      H1     1 O2
CONECT      H2     1 O3
CONECT      H3     1 C9
CONECT      H4     1 O5
CONECT      H5     1 O6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    0MW             38
HETNAM     0MW [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
FORMUL      0MW    C8 H21 N1 O6 P2

RESIDUE   0MX     51
CONECT      C1     3 C2   C4   C8
CONECT      N1     3 N2   C6   HN1
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C14
CONECT      CL1    1 C18
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N1   C7
CONECT      O2     1 S1
CONECT      C3     3 C2   C6   H3
CONECT      N3     3 C7   C20  HN3
CONECT      O3     1 C20
CONECT      C4     3 C1   C5   H4
CONECT      N4     3 S1   C11  HN4
CONECT      O4     2 C21  C22
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N2   N3   C5
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N4   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 S1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL1  C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 N3   O3   C21
CONECT      C21    3 O4   C20  C24
CONECT      C22    3 O4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C21  C23  H24
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0MX             51
HETNAM     0MX N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-ind
HETNAM   2 0MX azol-3-yl]furan-2-carboxamide
FORMUL      0MX    C24 H17 Cl1 N4 O4 S1

RESIDUE   0MY     42
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C14  N4
CONECT      O1     1 S1
CONECT      C14    3 S1   C17  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  CL1  C19
CONECT      CL1    1 C18
CONECT      C19    3 C18  C16  H19
CONECT      C16    3 C19  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N4     3 S1   C11  HN4
CONECT      C11    3 N4   C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C1
CONECT      C1     3 C8   C4   C2
CONECT      C4     3 C1   C6   H4
CONECT      C6     3 C4   C5   C7
CONECT      C5     3 C6   N3   N2
CONECT      N3     3 C5   HN3 HN3A
CONECT      N2     2 C5   N1
CONECT      C7     3 C6   N1   C3
CONECT      N1     3 N2   C7   HN1
CONECT      C3     3 C7   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    0MY             42
HETNAM     0MY N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesu
HETNAM   2 0MY lfonamide
FORMUL      0MY    C19 H15 Cl1 N4 O2 S1

RESIDUE   0MZ     45
CONECT      F28    1 C27
CONECT      C27    4 F28  F30  F29  C25
CONECT      F30    1 C27
CONECT      F29    1 C27
CONECT      C25    3 C27  C26  C24
CONECT      C26    3 C25  C21  H26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C26  C22  N18
CONECT      N18    3 C21  C17  H1
CONECT      C17    3 N18  O19  C16
CONECT      O19    1 C17
CONECT      C16    4 C17  C13 H161 H162
CONECT      C13    4 C16  C14  S12  H13
CONECT      C14    3 C13  O20  N15
CONECT      O20    2 C14 HO20
CONECT      N15    2 C14  C11
CONECT      C11    3 N15  S12  N10
CONECT      S12    2 C13  C11
CONECT      N10    2 C11  N9
CONECT      N9     2 N10  C8
CONECT      C8     3 N9   C6   H8
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H1     1 N18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     HO20    1 O20
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    0MZ             45
HETNAM     0MZ 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydr
HETNAM   2 0MZ azinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(triflu
HETNAM   3 0MZ oromethyl)phenyl]acetamide
FORMUL      0MZ    C19 H15 F3 N4 O3 S1

RESIDUE   0N0     80
CONECT      C1     4 C2   N6   H1   H2
CONECT      C2     4 C1   C3   N7   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   C8   H6
CONECT      C5     4 C4   N6   H7   H8
CONECT      N6     3 C1   C5   H9
CONECT      N7     3 C2   S9   H11
CONECT      C8     3 C4   O19  N20
CONECT      S9     4 N7   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C10  C16  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      O19    1 C8
CONECT      N20    3 C8   C21  H19
CONECT      C21    4 N20  C22  H20  H21
CONECT      C22    4 C21  C24  C31  C36
CONECT      O23    2 C25  C30
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 O23  C24  C26
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C24  C28  H25
CONECT      C30    3 O23  C31  C35
CONECT      C31    3 C22  C30  C32
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H27
CONECT      C34    3 C33  C35  H28
CONECT      C35    3 C30  C34  H29
CONECT      C36    4 C22  C37  H30  H31
CONECT      C37    4 C36  C38  H32  H33
CONECT      C38    4 C37  C39  H34  H35
CONECT      C39    4 C38  O40  H36  H37
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N6
CONECT      H11    1 N7
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
CONECT      H36    1 C39
CONECT      H37    1 C39
CONECT      H38    1 C41
CONECT      H39    1 C41
CONECT      H40    1 C41
END   
HET    0N0             80
HETNAM     0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-
HETNAM   2 0N0 5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxa
HETNAM   3 0N0 mide
FORMUL      0N0    C32 H39 N3 O5 S1

RESIDUE   0N1     82
CONECT      C12    3 C17  C11  C13
CONECT      C6     3 C1   C5   H1
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   C25
CONECT      C8     3 C5   N10  O9
CONECT      C17    3 C12  C16  H4
CONECT      C18    4 C19  C11  H5   H6
CONECT      C19    3 C18  C20  H7
CONECT      C37    3 C36  C32  H8
CONECT      C38    4 C39  C40  C36  H9
CONECT      C39    4 C38  H10  H11  H12
CONECT      C40    4 C38  H13  H14  H15
CONECT      C41    4 C23  O22  H16  H17
CONECT      C35    3 C36  C34  H18
CONECT      C36    3 C37  C38  C35
CONECT      C33    3 C32  C34  H19
CONECT      C25    3 C3   O26  N24
CONECT      C27    4 C29  C23  O28  H20
CONECT      C29    4 C27  N30  H21  H22
CONECT      C31    4 C32  N30  H23  H24
CONECT      C32    3 C37  C33  C31
CONECT      O26    1 C25
CONECT      N24    3 C25  C23  H25
CONECT      C23    4 C41  C27  N24  H26
CONECT      N30    3 C29  C31  H27
CONECT      C34    3 C35  C33  H29
CONECT      O28    2 C27  H30
CONECT      O22    2 C41  C21
CONECT      C21    4 O22  C20  H31  H32
CONECT      C20    3 C19  C21  H33
CONECT      C11    4 C12  C18  N10  H34
CONECT      C16    3 C17  C15  H35
CONECT      C15    3 C16  C14  H36
CONECT      C14    3 C15  C13  H37
CONECT      C13    3 C12  C14  H38
CONECT      N10    3 C8   C11  H39
CONECT      O9     1 C8
CONECT      C7     4 C1   H40  H41  H42
CONECT      H1     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C37
CONECT      H9     1 C38
CONECT      H10    1 C39
CONECT      H11    1 C39
CONECT      H12    1 C39
CONECT      H13    1 C40
CONECT      H14    1 C40
CONECT      H15    1 C40
CONECT      H16    1 C41
CONECT      H17    1 C41
CONECT      H18    1 C35
CONECT      H19    1 C33
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 N24
CONECT      H26    1 C23
CONECT      H27    1 N30
CONECT      H29    1 C34
CONECT      H30    1 O28
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C20
CONECT      H34    1 C11
CONECT      H35    1 C16
CONECT      H36    1 C15
CONECT      H37    1 C14
CONECT      H38    1 C13
CONECT      H39    1 N10
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C7
END   
HET    0N1             82
HETNAM     0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl
HETNAM   2 0N1 ]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyc
HETNAM   3 0N1 lo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
FORMUL      0N1    C34 H41 N3 O4

RESIDUE   0N2     61
CONECT      O41    1 C41
CONECT      C41    3 O41  C51  N31
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H1   H2   H3
CONECT      C61    3 C51  N11  H4
CONECT      N31    3 C41  C21  H5
CONECT      C21    3 N31  O21  N11
CONECT      O21    1 C21
CONECT      N11    3 C61  C21  C1X
CONECT      C1X    4 N11  O4X  C2X  H6
CONECT      O4X    2 C1X  C4X
CONECT      C2X    4 C1X  C3X  H7   H8
CONECT      C3X    4 C2X  O3X  C4X  H9
CONECT      O3X    2 C3X  H10
CONECT      C4X    4 O4X  C3X  C5X  H11
CONECT      C5X    4 C4X  O5X  H12  H13
CONECT      O5X    2 C5X  P
CONECT      P      4 O5X  O1P  O2P  OPP
CONECT      O1P    2 P    H14
CONECT      O2P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O4P  O1
CONECT      O3P    1 P2
CONECT      O4P    2 P2   H15
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      C3     4 C2   N3   C4   H19
CONECT      N3     3 C3   H20  H21
CONECT      C4     4 C3   O4   C5   H23
CONECT      O4     2 C4   H24
CONECT      C5     4 C4   O5   C6   H25
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H26  H27  H28
CONECT      H1     1 C5A
CONECT      H2     1 C5A
CONECT      H3     1 C5A
CONECT      H4     1 C61
CONECT      H5     1 N31
CONECT      H6     1 C1X
CONECT      H7     1 C2X
CONECT      H8     1 C2X
CONECT      H9     1 C3X
CONECT      H10    1 O3X
CONECT      H11    1 C4X
CONECT      H12    1 C5X
CONECT      H13    1 C5X
xxCONECT      H14    1 O1P
xxCONECT      H15    1 O4P
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 N3
CONECT      H21    1 N3
CONECT      H23    1 C4
CONECT      H24    1 O4
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C6
CONECT      H28    1 C6
END   
HET    0N2             61
HETNAM     0N2 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-p
HETNAM   2 0N2 yran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3
HETNAM   3 0N2 ,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methy
HETNAM   4 0N2 l dihydrogen diphosphate
FORMUL      0N2    C16 H27 N3 O13 P2

RESIDUE   0N3     30
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    4 S08  C12  H6   H7
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H8
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H11
CONECT      O19    1 C17
CONECT      C20    3 C12  C16  H12
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 O18
CONECT      H12    1 C20
END   
HET    0N3             30
HETNAM     0N3 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic 
HETNAM   2 0N3 acid
FORMUL      0N3    C9 H12 B1 N1 O6 S1

RESIDUE   0N4     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H9
CONECT      N07    3 C06  S08  H10
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H6
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H7
CONECT      C21    3 C11  C20  H8
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 N16
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C06
CONECT      H10    1 N07
END   
HET    0N4             29
HETNAM     0N4 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bo
HETNAM   2 0N4 ronic acid
FORMUL      0N4    C8 H10 B1 N5 O4 S1

RESIDUE   0N5     47
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   O2
CONECT      O2     2 C7   H6
CONECT      N1     2 C5   C8
CONECT      C8     3 N1   N2   H7
CONECT      N2     2 C8   C9
CONECT      C9     3 C4   N2   N3
CONECT      N3     3 C9   C10  H8
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  N4
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  H12
CONECT      N4     3 C13  C16  H13
CONECT      C16    3 N4   O3   C17
CONECT      O3     1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C17  C21  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 O2
CONECT      H7     1 C8
CONECT      H8     1 N3
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 N4
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
END   
HET    0N5             47
HETNAM     0N5 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}
HETNAM   2 0N5 benzamide
FORMUL      0N5    C22 H18 N4 O3

RESIDUE   0N6     57
CONECT      C9     3 C5   C8   H1
CONECT      C5     3 C9   C3   C4
CONECT      C3     4 C5   C2   H2   H3
CONECT      C2     4 C3   N1   H4   H5
CONECT      N1     3 C2   C1   H6
CONECT      C1     4 N1   C4   H8   H9
CONECT      C4     3 C5   C1   C6
CONECT      C6     3 C4   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C9   C7   S1
CONECT      S1     4 C8   O1   O3   N2
CONECT      O1     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C10  H12
CONECT      C10    4 N2   C12  C11  H13
CONECT      C12    3 C10  O2   N3
CONECT      O2     1 C12
CONECT      N3     3 C12  C13  C16
CONECT      C13    4 N3   C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 N3   C15  H20  H21
CONECT      C11    4 C10  C17  H22  H23
CONECT      C17    3 C11  C22  C18
CONECT      C22    3 C17  C21  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C22  C20  C23
CONECT      C23    2 C21  N4
CONECT      N4     1 C23
CONECT      H1     1 C9
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C22
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
END   
HET    0N6             57
HETNAM     0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-
HETNAM   2 0N6 2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
FORMUL      0N6    C23 H26 N4 O3 S1

RESIDUE   0N7     20
CONECT      O13    1 C10
CONECT      C10    3 O13  N9   C3
CONECT      N9     3 C10  O12  C8
CONECT      O12    2 N9   H1
CONECT      C8     3 N9   O11  C7
CONECT      O11    1 C8
CONECT      C7     4 C8   C2   H2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H7
CONECT      H1     1 O12
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
END   
HET    0N7             20
HETNAM     0N7 2-hydroxyisoquinoline-1,3(2H,4H)-dione
FORMUL      0N7    C9 H7 N1 O3

RESIDUE   0N8     53
CONECT      CL2    1 C19
CONECT      C19    3 CL2  C18  C20
CONECT      C18    3 C19  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C20    3 C19  C21  H3
CONECT      C21    3 C20  C16  H4
CONECT      C16    3 C17  C21  C15
CONECT      C15    4 C16  C11  H5   H6
CONECT      C11    4 C15  C10  C14  C12
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     4 C10  N8   H9   H10
CONECT      C14    3 C11  O27  C22
CONECT      O27    1 C14
CONECT      C22    3 C14  C23  H11
CONECT      C23    3 C22  O28  C24
CONECT      O28    2 C23  H14
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H15
CONECT      O25    1 C24
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  N8   H18  H19
CONECT      N8     3 C9   C13  C7
CONECT      C7     4 N8   C2   H21  H22
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H23
CONECT      C4     3 C3   C5   H24
CONECT      C5     3 C4   C6   H25
CONECT      C6     3 C5   C1   H26
CONECT      C1     3 C2   C6   H27
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C22
CONECT      H14    1 O28
CONECT      H15    1 O26
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C3
CONECT      H24    1 C4
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H27    1 C1
END   
HET    0N8             53
HETNAM     0N8 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hy
HETNAM   2 0N8 droxy-4-oxobut-2-enoic acid
FORMUL      0N8    C23 H24 Cl1 N1 O4

RESIDUE   0N9     25
CONECT      O16    2 C14  H1
CONECT      C14    3 O16  O15  C3
CONECT      O15    1 C14
CONECT      C3     3 C14  C2   N4
CONECT      C2     3 C3   O13  C1
CONECT      O13    2 C2   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   C7
CONECT      N6     3 C5   C1   H2
CONECT      C1     3 C2   N6   O12
CONECT      O12    1 C1
CONECT      C7     3 C5   N11  C8
CONECT      N11    2 C7   C10
CONECT      C10    3 N11  N9   H4
CONECT      N9     3 C10  C17  C8
CONECT      C17    4 N9   H5   H6   H7
CONECT      C8     3 C7   N9   H8
CONECT      H1     1 O16
CONECT      H3     1 O13
CONECT      H4     1 C10
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C8
CONECT      H2     1 N6
END   
HET    0N9             25
HETNAM     0N9 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihyd
HETNAM   2 0N9 ropyrimidine-4-carboxylic acid
FORMUL      0N9    C9 H8 N4 O4

RESIDUE   0NA     28
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H8
CONECT      N07    3 C06  S08  H9
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H6
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      N20    2 C14  C21
CONECT      C21    3 C11  N20  H7
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 N16
CONECT      H7     1 C21
CONECT      H8     1 C06
CONECT      H9     1 N07
END   
HET    0NA             28
HETNAM     0NA [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)met
HETNAM   2 0NA hyl]boronic acid
FORMUL      0NA    C7 H9 B1 N6 O4 S1

RESIDUE   0NB     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C22
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  CL2  C22
CONECT      CL2    1 C20
CONECT      C22    3 C11  C20  H9
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C22
END   
HET    0NB             29
HETNAM     0NB [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)
HETNAM   2 0NB methyl]boronic acid
FORMUL      0NB    C8 H9 B1 Cl1 N5 O4 S1

RESIDUE   0NC     17
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      HN     1 N
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      HN1    1 N1
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    0NC             17
HETNAM     0NC N-methyl-L-alaninamide
FORMUL      0NC    C4 H10 N2 O1

RESIDUE   0ND     29
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H9
CONECT      C21    3 C11  C20  CL2
CONECT      CL2    1 C21
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C20
END   
HET    0ND             29
HETNAM     0ND [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)
HETNAM   2 0ND methyl]boronic acid
FORMUL      0ND    C8 H9 B1 Cl1 N5 O4 S1

RESIDUE   0NE     32
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    3 S08  C12  C21
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  N17  H8
CONECT      N17    2 N16  N18
CONECT      N18    2 N17  N19
CONECT      N19    2 C15  N18
CONECT      C20    3 C14  C21  H9
CONECT      C21    3 C11  C20  C22
CONECT      C22    4 C21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 N16
CONECT      H9     1 C20
END   
HET    0NE             32
HETNAM     0NE [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulf
HETNAM   2 0NE onyl}amino)methyl]boronic acid
FORMUL      0NE    C9 H9 B1 F3 N5 O4 S1

RESIDUE   0NF     68
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C9   O31  N7
CONECT      C10    4 C4   C9   H10 H10A
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C18  C16  C14
CONECT      C17    3 C16  C12  H17
CONECT      C20    4 C21  C22  C19  H20
CONECT      C21    4 C20  C16  H21 H21A
CONECT      C22    3 C20  N24  O23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C29  C27  H28
CONECT      N33    3 C32 HN33 HN3A
CONECT      C32    4 N33  C38  C39  C29
CONECT      C38    4 C32  H38 H38A H38B
CONECT      C39    4 C32  H39 H39A H39B
CONECT      C29    3 C28  C32  C30
CONECT      C30    3 C29  C25  H30
CONECT      C27    3 C26  C28  C34
CONECT      C34    4 C27  F37  F35  F36
CONECT      F37    1 C34
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      C25    3 C26  C30  N24
CONECT      N24    3 C22  C25 HN24
CONECT      O23    1 C22
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C16    3 C15  C17  C21
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C17  O11
CONECT      O11    2 C5   C12
CONECT      C1     3 C6   N2   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   N7
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O31    1 C8
CONECT      N7     3 C8   C3   HN7
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H30    1 C30
CONECT     HN24    1 N24
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN7    1 N7
END   
HET    0NF             68
HETNAM     0NF (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)pheny
HETNAM   2 0NF l]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)o
HETNAM   3 0NF xy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
FORMUL      0NF    C29 H29 F3 N4 O3

RESIDUE   0NG     17
CONECT      B03    3 O04  O05  C06
CONECT      O04    2 B03  H1
CONECT      O05    2 B03  H2
CONECT      C06    4 B03  N07  H3   H4
CONECT      N07    3 C06  S08  H5
CONECT      S08    4 N07  O09  O10  C11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      C11    4 S08  CL1  H6   H7
CONECT      CL1    1 C11
CONECT      H1     1 O04
CONECT      H2     1 O05
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C11
CONECT      H7     1 C11
END   
HET    0NG             17
HETNAM     0NG ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
FORMUL      0NG    C2 H7 B1 Cl1 N1 O4 S1

RESIDUE   0NH     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C7   N12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   S8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C2   C6   H7   H7A
CONECT      S8     4 N5   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    4 S8   H11 H11A H11B
CONECT      N12    3 C2   C13  C16
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C24
CONECT      C16    3 N12  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    3 C19  C22 HN20
CONECT      C22    3 C17  N20  N23
CONECT      N23    2 C22  C24
CONECT      C24    3 C15  N23  H24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
END   
HET    0NH             42
HETNAM     0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihyd
HETNAM   2 0NH roimidazo[4,5-d]pyrrolo[2,3-b]pyridine
FORMUL      0NH    C15 H19 N5 O2 S1

RESIDUE   0NJ     28
CONECT      F16    1 C11
CONECT      C11    3 F16  C12  C10
CONECT      C12    3 C11  C13  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C8
CONECT      C8     3 C10  S7   N9
CONECT      S7     2 C8   C2
CONECT      C2     3 S7   C3   C1
CONECT      N9     2 C8   C3
CONECT      C3     3 C2   N9   C4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   O17
CONECT      C1     3 C2   C6   H7
CONECT      O17    2 C6   C18
CONECT      C18    4 O17  H8   H9   H10
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
END   
HET    0NJ             28
HETNAM     0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
FORMUL      0NJ    C14 H10 F1 N1 O1 S1

RESIDUE   0NL     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      O5     2 C2   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C11  C15  H9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C15  N16  H13
CONECT      C15    4 C9   C13  H15 H15A
CONECT      N16    3 C13  C17  C20
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C28
CONECT      C20    3 N16  C19  C21
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C26 HN24
CONECT      C26    3 C21  N24  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 C19  N27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN24    1 N24
CONECT      H28    1 C28
END   
HET    0NL             48
HETNAM     0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyri
HETNAM   2 0NL din-1(6H)-yl)cyclopentyl]carbamate
FORMUL      0NL    C18 H23 N5 O2

RESIDUE   0NM      4
CONECT      N      1 C
CONECT      C      2 N    O
CONECT      O      2 C    H
CONECT      H      1 O
END   
HET    0NM              4
HETNAM     0NM cyanic acid
FORMUL      0NM    C1 H1 N1 O1

RESIDUE   0NN     67
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      O2     1 C16
CONECT      C1     3 C2   C6   C8
CONECT      O1     2 C7   C8
CONECT      N1     3 C10  C12  C13
CONECT      C10    4 N1   C9   H5   H6
CONECT      C11    4 C12  C8   H7   H8
CONECT      C12    4 N1   C11  H9   H10
CONECT      C13    4 N1   C14  H11  H12
CONECT      C14    4 C13  C15  H13  H14
CONECT      C15    4 C14  N2   H15  H16
CONECT      C16    3 O2   C17  N2
CONECT      C17    4 C16  C18  N3   H17
CONECT      C18    4 C17  C19  H18  H19
CONECT      C19    4 C18  C20  H20  H21
CONECT      N2     3 C15  C16  H22
CONECT      C20    4 C19  N3   H23  H24
CONECT      C21    4 C22  N3   H25  H26
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H27
CONECT      C24    3 C23  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C22  C26  H31
CONECT      N3     3 C17  C20  C21
CONECT      C5     3 C4   C6   H33
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O1   C6   H34  H35
CONECT      C8     4 C1   O1   C11  C9
CONECT      C9     4 C10  C8   H36  H37
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 N2
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C5
CONECT      H34    1 C7
CONECT      H35    1 C7
CONECT      H36    1 C9
CONECT      H37    1 C9
END   
HET    0NN             67
HETNAM     0NN 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin
HETNAM   2 0NN ]-1'-yl)propyl]-D-prolinamide
FORMUL      0NN    C27 H35 N3 O2

RESIDUE   0NP     30
CONECT      C2     3 O2   N1   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H1
CONECT      N19    2 N18  H2
CONECT      N18    2 N19  N3'
CONECT      N3'    2 N18  C3'
CONECT      C3'    4 N3'  C4'  C2'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      O5'    2 C5'  H7
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 C3'  F2'  C1'  H8
CONECT      F2'    1 C2'
CONECT      C1'    4 O4'  C2'  N1   H9
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H10
CONECT      C5     3 C6   C4   H11
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      H1     1 C6
CONECT      H2     1 N19
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 O5'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N3
CONECT      H11    1 C5
END   
HET    0NP             30
HETNAM     0NP 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-ylur
HETNAM   2 0NP idine
FORMUL      0NP    C9 H11 F1 N5 O4 1+

RESIDUE   0NQ     73
CONECT      O26    1 C24
CONECT      C24    3 O26  N23  C1
CONECT      N23    3 C24  C31  C22
CONECT      C31    4 N23  C32  H1   H2
CONECT      C32    4 C31  C33  H3   H4
CONECT      C33    4 C32  C36  C35  C34
CONECT      C36    4 C33  H5   H6   H7
CONECT      C35    4 C33  H8   H9   H10
CONECT      C34    4 C33  H11  H12  H13
CONECT      C22    4 N23  C27  C21  H14
CONECT      C27    4 C22  C30  C29  C28
CONECT      C30    4 C27  H15  H16  H17
CONECT      C29    4 C27  H18  H19  H20
CONECT      C28    4 C27  H21  H22  H23
CONECT      C21    3 C22  O25  C1
CONECT      O25    2 C21  H24
CONECT      C1     3 C24  C21  C2
CONECT      C2     3 C1   N5   N3
CONECT      N5     2 C2   P4
CONECT      P4     4 N5   O6   O7   C8
CONECT      O6     1 P4
CONECT      O7     2 P4   C19
CONECT      C19    4 O7   C20  H25  H26
CONECT      C20    4 C19  H27  H28  H29
CONECT      C8     3 P4   C13  C9
CONECT      C13    3 C8   C12  H30
CONECT      C12    3 C13  N14  C11
CONECT      N14    3 C12  S15  H31
CONECT      S15    4 N14  C18  O17  O16
CONECT      C18    4 S15  H32  H33  H34
CONECT      O17    1 S15
CONECT      O16    1 S15
CONECT      C11    3 C12  C10  H35
CONECT      C10    3 C11  C9   H36
CONECT      C9     3 C8   C10  N3
CONECT      N3     3 C2   C9   H37
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C32
CONECT      H4     1 C32
CONECT      H5     1 C36
CONECT      H6     1 C36
CONECT      H7     1 C36
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C22
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 O25
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C13
CONECT      H31    1 N14
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C11
CONECT      H36    1 C10
CONECT      H37    1 N3
END   
HET    0NQ             73
HETSYN     0NQ IDX375
HETNAM     0NQ N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hy
HETNAM   2 0NQ droxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxid
HETNAM   3 0NQ o-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesu
HETNAM   4 0NQ lfonamide
FORMUL      0NQ    C24 H37 N4 O6 P1 S1

RESIDUE   0NR     76
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   H3
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C8   C9
CONECT      C8     3 N7   C15  C19
CONECT      C9     3 N7   C10  C20
CONECT      C10    3 C9   C11  C13
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    3 C11  C24  C28
CONECT      C13    3 C1   C10  O14
CONECT      O14    1 C13
CONECT      C15    3 C8   C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  H9
CONECT      C19    3 C8   C18  H10
CONECT      C20    3 C9   O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  H11  H12  H13
CONECT      C24    3 C12  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C12  C27  H17
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H18
CONECT      C32    4 N31  C33  C37  H19
CONECT      C33    4 C32  C34  C41  H20
CONECT      C34    4 C33  C35  H21  H22
CONECT      C35    4 C34  C36  C38  H23
CONECT      C36    4 C35  C37  H24  H25
CONECT      C37    4 C32  C36  C40  H26
CONECT      C38    4 C35  C39  H27  H28
CONECT      C39    4 C38  C40  C41  N42
CONECT      C40    4 C37  C39  H29  H30
CONECT      C41    4 C33  C39  H31  H32
CONECT      N42    3 C39  H33  H34
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 N31
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C37
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 N42
CONECT      H34    1 N42
END   
HET    0NR             76
HETNAM     0NR methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~
HETNAM   2 0NR 3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihy
HETNAM   3 0NR dro-1,8-naphthyridine-2-carboxylate
FORMUL      0NR    C34 H34 N4 O4

RESIDUE   0NS     41
CONECT      CAX    4 OAW  H1   H2   H3
CONECT      OAW    2 CAX  CAE
CONECT      CAE    3 OAW  CAF  CAD
CONECT      CAF    3 CAE  CAA  H4
CONECT      CAA    3 CAF  CAB  H5
CONECT      CAB    3 CAA  CAC  H6
CONECT      CAC    3 CAB  CAD  H7
CONECT      CAD    3 CAE  CAC  SAT
CONECT      SAT    4 CAD  OAU  OAV  NAG
CONECT      OAU    1 SAT
CONECT      OAV    1 SAT
CONECT      NAG    3 SAT  CAH  H8
CONECT      CAH    3 NAG  CAM  CAI
CONECT      CAM    3 CAH  CAL  H9
CONECT      CAL    3 CAM  CAQ  CAK
CONECT      CAQ    4 CAL  NAP  H10  H11
CONECT      NAP    3 CAQ  CAS  CAO
CONECT      CAS    4 NAP  H12  H13  H14
CONECT      CAO    3 NAP  OAR  NAN
CONECT      OAR    1 CAO
CONECT      NAN    3 CAO  CAK  H15
CONECT      CAK    3 CAL  NAN  CAJ
CONECT      CAJ    3 CAK  CAI  H16
CONECT      CAI    3 CAH  CAJ  H17
CONECT      H1     1 CAX
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAF
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 NAG
CONECT      H9     1 CAM
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAS
CONECT      H15    1 NAN
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
END   
HET    0NS             41
HETNAM     0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoli
HETNAM   2 0NS n-6-yl)benzenesulfonamide
FORMUL      0NS    C16 H17 N3 O4 S1

RESIDUE   0NT     56
CONECT      C7     4 C6   C8   H1   H2
CONECT      C2     4 C1   C3   N4   H3
CONECT      C10    3 C8   O11  N12
CONECT      C6     4 C7   C5   H4   H5
CONECT      C1     4 C2   H6   H7   H8
CONECT      C3     4 C2   H10  H11  H12
CONECT      N4     3 C2   C5   C8
CONECT      C5     4 C6   N4   H14  H15
CONECT      C8     4 C7   C10  N4   H9
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C17
CONECT      C13    4 N12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  N18  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 N12  C16  H23  H24
CONECT      N18    3 C15  C19  C22
CONECT      C19    3 N18  N20  H25
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C30
CONECT      C22    3 N18  C21  C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H26
CONECT      C25    3 C24  N26  H28
CONECT      N26    3 C25  C28  H27
CONECT      C28    3 C23  N26  N29
CONECT      N29    2 C28  C30
CONECT      C30    3 C21  N29  H29
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H9     1 C8
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C24
CONECT      H28    1 C25
CONECT      H27    1 N26
CONECT      H29    1 C30
END   
HET    0NT             56
HETNAM     0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperi
HETNAM   2 0NT din-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone
FORMUL      0NT    C21 H28 N6 O1

RESIDUE   0NU     39
CONECT      N5     1 C15
CONECT      C15    2 N5   C14
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    3 C14  O    N4
CONECT      O      1 C13
CONECT      N4     3 C13  C11  C12
CONECT      C11    4 N4   C10  H11  H10
CONECT      C10    4 C11  C9   H8   H9
CONECT      C9     4 C10  C8   H6   H7
CONECT      C12    4 N4   C8   H13  H12
CONECT      C8     4 C9   C12  N3   H1
CONECT      N3     3 C8   C4   C7
CONECT      C4     3 N3   C3   C5
CONECT      C3     3 C4   C    C2
CONECT      C      3 C3   C1   H2
CONECT      C7     3 N3   N2   H5
CONECT      N2     2 C7   C5
CONECT      C5     3 C4   N2   C6
CONECT      C6     3 C5   N1   H4
CONECT      N1     2 C6   C2
CONECT      C2     3 C3   N1   N
CONECT      N      3 C2   C1   H
CONECT      C1     3 C    N    H3
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C11
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H1     1 C8
CONECT      H2     1 C
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H      1 N
CONECT      H3     1 C1
END   
HET    0NU             39
HETNAM     0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl
HETNAM   2 0NU )piperidin-1-yl]-3-oxopropanenitrile
FORMUL      0NU    C16 H16 N6 O1

RESIDUE   0NV     46
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   N3   H3   H4
CONECT      N3     3 C2   C4   C19
CONECT      C4     4 N3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   N7   H10
CONECT      N7     3 C6   C8   C18
CONECT      C8     3 N7   N9   H11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C18
CONECT      C11    3 C10  N12  H12
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  C17
CONECT      N14    3 C13  C15  H5
CONECT      C15    3 N14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 N7   C10  C17
CONECT      C19    4 N3   C20  H16  H17
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C20  C24  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H5     1 N14
END   
HET    0NV             46
HETNAM     0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyr
HETNAM   2 0NV rolo[2,3-b]pyridine
FORMUL      0NV    C20 H21 N5

RESIDUE   0NW     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C44  C4
CONECT      C7     4 C8   C5   H3   H4
CONECT      C8     4 C7   C9   N24  H5
CONECT      C9     3 C8   N11  O10
CONECT      C12    4 C13  N11  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C13  C15  C17  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  N11  H13  H14
CONECT      C30    3 C31  C29  H15
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C32  C28  H17
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  CL1
CONECT      C44    3 C3   N46  N45
CONECT      N46    2 C44  H18
CONECT      N45    3 C44  H19  H20
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C7   C4   C6
CONECT      N24    3 C8   S25  H22
CONECT      S25    4 N24  C28  O27  O26
CONECT      C28    3 C33  S25  C29
CONECT      C39    3 C34  C38  H23
CONECT      C38    3 C39  C37  H24
CONECT      C37    3 C38  CL2  C36
CONECT      CL2    1 C37
CONECT      C36    3 C35  C37  H25
CONECT      CL1    1 C35
CONECT      C29    3 C30  C28  H26
CONECT      O27    1 S25
CONECT      O26    1 S25
CONECT      N11    3 C9   C12  C16
CONECT      C17    4 C14  C18  H27  H28
CONECT      C18    4 C17  N19  H29  H30
CONECT      N19    3 C18  H31  H32
CONECT      O10    1 C9
CONECT      C6     3 C1   C5   H34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 N46
CONECT      H19    1 N45
CONECT      H20    1 N45
CONECT      H21    1 C4
CONECT      H22    1 N24
CONECT      H23    1 C39
CONECT      H24    1 C38
CONECT      H25    1 C36
CONECT      H26    1 C29
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 N19
CONECT      H32    1 N19
CONECT      H34    1 C6
END   
HET    0NW             73
HETNAM     0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-d
HETNAM   2 0NW ichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzen
HETNAM   3 0NW ecarboximidamide
FORMUL      0NW    C29 H33 Cl2 N5 O3 S1

RESIDUE   0NX     22
CONECT      O13    2 C12  H1
CONECT      C12    4 O13  C9   H2   H3
CONECT      C9     3 C12  C8   N10
CONECT      C8     3 C9   C7   H4
CONECT      N10    2 C9   O11
CONECT      O11    2 N10  C7
CONECT      C7     3 C8   O11  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C2   C6   H9
CONECT      H1     1 O13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C1
END   
HET    0NX             22
HETNAM     0NX (5-phenyl-1,2-oxazol-3-yl)methanol
FORMUL      0NX    C10 H9 N1 O2

RESIDUE   0NZ     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   O5   H6
CONECT      C6     4 C5   O6   H7   H8
CONECT      O1     2 C1   H9
CONECT      O3     2 C3   H10
CONECT      O4     2 C4   H11
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H12
CONECT      O3P    2 P    H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 O1
CONECT      H10    1 O3
CONECT      H11    1 O4
xxCONECT      H12    1 O2P
xxCONECT      H13    1 O3P
END   
HET    0NZ             28
HETSYN     0NZ 2-deoxy-beta-D-glucopyranose 6-phosphate
HETNAM     0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose
FORMUL      0NZ    C6 H13 O8 P1

RESIDUE   0O1     64
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   N7
CONECT      N3     3 C6   C7   H9
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H11
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H13
CONECT      C13    4 N6   C15  H14  H15
CONECT      O1     1 C7
CONECT      C14    4 C1   C22  C23  H16
CONECT      N7     3 C6   H17  H18
CONECT      C15    4 C13  C16  H19  H20
CONECT      C16    3 C15  C18  C20
CONECT      C17    3 C18  C19  H21
CONECT      C18    3 C16  C17  H22
CONECT      C19    3 C17  C21  H23
CONECT      C20    3 C16  C21  H24
CONECT      C21    3 C19  C20  H25
CONECT      C22    4 C14  C24  H26  H27
CONECT      C23    4 C14  C25  H28  H29
CONECT      C24    4 C22  C25  H30  H31
CONECT      C25    4 C23  C24  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 N4
CONECT      H13    1 N6
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 N7
CONECT      H18    1 N7
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C24
CONECT      H32    1 C25
CONECT      H33    1 C25
END   
HET    0O1             64
HETNAM     0O1 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phe
HETNAM   2 0O1 nylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin
HETNAM   3 0O1 -8-one
FORMUL      0O1    C25 H31 N7 O1

RESIDUE   0O2     58
CONECT      PD     4 O1D  O2D  O3D  O3C
CONECT      O1D    2 PD   H1
CONECT      O2D    2 PD   H2
CONECT      O3D    1 PD
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H3
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H4
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H5
CONECT      O3B    2 PG   PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H6
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H7   H8
CONECT      C4'    4 C5'  O4'  C3'  H9
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H10
CONECT      O3'    2 C3'  PC
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H14
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H15  H16
CONECT      N3     3 C2   C4   H17
CONECT      C4     3 N9   C5   N3
CONECT      PC     4 O3'  O1C  O2C  O3C
CONECT      O1C    2 PC   H18
CONECT      O2C    1 PC
CONECT      O3C    2 PD   PC
CONECT      H1     1 O1D
CONECT      H2     1 O2D
CONECT      H3     1 O1G
CONECT      H4     1 O3G
CONECT      H5     1 O2B
CONECT      H6     1 O1A
CONECT      H7     1 C5'
CONECT      H8     1 C5'
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 C8
CONECT      H15    1 N2
CONECT      H16    1 N2
CONECT      H17    1 N3
xxCONECT      H18    1 O1C
END   
HET    0O2             58
HETNAM     0O2 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrog
HETNAM   2 0O2 en diphosphate)
FORMUL      0O2    C10 H18 N5 O20 P5

RESIDUE   0O3     27
CONECT      O20    2 P17  H1
CONECT      P17    4 O20  O19  O18  O16
CONECT      O19    1 P17
CONECT      O18    2 P17  H2
CONECT      O16    2 P17  P13
CONECT      P13    4 O16  O15  O14  O29
CONECT      O15    2 P13  H3
CONECT      O14    1 P13
CONECT      O29    2 P13  C28
CONECT      C28    4 O29  C27  H4   H5
CONECT      C27    4 C28  C30  H6   H7
CONECT      C30    3 C27  C1   C13
CONECT      C1     3 C30  H8   H9
CONECT      C13    4 C30  O3   H10  H11
CONECT      O3     2 C13  H12
CONECT      H1     1 O20
CONECT      H2     1 O18
CONECT      H3     1 O15
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 O3
END   
HET    0O3             27
HETNAM     0O3 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
FORMUL      0O3    C5 H12 O8 P2

RESIDUE   0O4     50
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C12
CONECT      N3     3 C2   C4   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     4 C4   N6   H4   H5
CONECT      N6     3 C5   C11  C7
CONECT      C11    4 N6   C10  H7   H8
CONECT      C10    4 C11  O9   H9   H10
CONECT      O9     2 C10  C8
CONECT      C8     4 O9   C7   H11  H12
CONECT      C7     4 N6   C8   H13  H14
CONECT      C12    3 C2   C13  C17
CONECT      C13    3 C12  C14  H15
CONECT      C17    3 C12  C16  H16
CONECT      C16    3 C17  C15  H17
CONECT      C15    3 C16  C14  C18
CONECT      C14    3 C13  C15  H18
CONECT      C18    3 C15  N19  C27
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H19
CONECT      C27    3 C18  C26  C22
CONECT      C26    3 C27  C25  H20
CONECT      C25    3 C26  C24  H21
CONECT      C22    3 C27  C21  C23
CONECT      C21    3 C20  C22  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C25  C23  H24
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C13
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C14
CONECT      H19    1 C20
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    0O4             50
HETNAM     0O4 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzami
HETNAM   2 0O4 de
FORMUL      0O4    C22 H23 N3 O2

RESIDUE   0O5     53
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  C13
CONECT      N20    3 C18  C21  H1
CONECT      C21    4 N20  C22  H2   H3
CONECT      C22    4 C21  N23  H4   H5
CONECT      N23    3 C22  C28  C27
CONECT      C28    4 N23  C24  H7   H8
CONECT      C24    4 C28  O26  H9   H10
CONECT      O26    2 C24  C25
CONECT      C25    4 O26  C27  H11  H12
CONECT      C27    4 N23  C25  H13  H14
CONECT      C13    3 C18  C17  C16
CONECT      C17    3 C13  C14  H15
CONECT      C14    3 C17  C9   H16
CONECT      C16    3 C13  C15  H17
CONECT      C15    3 C16  C9   H18
CONECT      C9     3 C14  C15  C4
CONECT      C4     3 C9   N6   C7
CONECT      N6     2 C4   C2
CONECT      C2     3 N6   C1   C3
CONECT      C1     4 C2   H19  H20  H21
CONECT      C7     3 C4   C12  C5
CONECT      C12    3 C7   C11  H22
CONECT      C11    3 C12  C10  H23
CONECT      C10    3 C11  C8   H24
CONECT      C8     3 C10  C5   H25
CONECT      C5     3 C7   C8   C3
CONECT      C3     3 C2   C5   H26
CONECT      H1     1 N20
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C17
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 C10
CONECT      H25    1 C8
CONECT      H26    1 C3
END   
HET    0O5             53
HETNAM     0O5 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl
HETNAM   2 0O5 ]benzamide
FORMUL      0O5    C23 H25 N3 O2

RESIDUE   0O6    174
CONECT      C      3 O    CA   NCE
CONECT      N      3 CA   CAC  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  HB   HBA
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 N    HAC HACA HACB
CONECT      CAD    4 NCB  HAD HADA HADB
CONECT      OAF    1 CCH
CONECT      OAG    1 CCI
CONECT      OAH    1 CCJ
CONECT      OAI    1 CCK
CONECT      OAJ    1 CCL
CONECT      OAK    2 CBI HOAK
CONECT      OAL    2 CBJ HOAL
CONECT      CAM    3 CAO  CAP  HAM
CONECT      CAN    3 CAQ  CAR  HAN
CONECT      CAO    3 CAM  CAS  HAO
CONECT      CAP    3 CAM  CAT  HAP
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAR    3 CAN  CAV  HAR
CONECT      CAS    3 CAO  CCO  HAS
CONECT      CAT    3 CAP  CCO  HAT
CONECT      CAU    3 CAQ  CCP  HAU
CONECT      CAV    3 CAR  CCP  HAV
CONECT      CAW    3 CAX  CCM  HAW
CONECT      CAX    3 CAW  CCN  HAX
CONECT      CAY    3 CAZ  CCM  HAY
CONECT      CAZ    3 CAY  CCN  HAZ
CONECT      CBA    3 CCQ  NDG HBAA
CONECT      CBB    3 CCR  NDH  HBB
CONECT      CBD    4 CAB  CCV  HBD HBDA
CONECT      CBE    4 CBG  CBK  HBE HBEA
CONECT      CBF    4 CBH  CBL  HBF HBFA
CONECT      CBG    4 CBE  CBU  HBG HBGA
CONECT      CBH    4 CBF  CBV  HBH HBHA
CONECT      CBI    4 OAK  CCS  HBI HBIA
CONECT      CBJ    4 OAL  CCT  HBJ HBJA
CONECT      CBK    4 CBE  CCM  HBK HBKA
CONECT      CBL    4 CBF  CCN  HBL HBLA
CONECT      CBM    4 CBO  CCS  HBM HBMA
CONECT      CBN    4 CBP  CCT  HBN HBNA
CONECT      CBO    4 CBM  CCW  HBO HBOA
CONECT      CBP    4 CBN  CCX  HBP HBPA
CONECT      CBQ    4 CBS  CCW  HBQ HBQA
CONECT      CBR    4 CBT  CCX  HBR HBRA
CONECT      CBS    4 CBQ  CCY  HBS HBSA
CONECT      CBT    4 CBR  CCZ  HBT HBTA
CONECT      CBU    4 CBG  NDG  HBU HBUA
CONECT      CBV    4 CBH  NDH  HBV HBVA
CONECT      NBW    2 NBY  CCQ
CONECT      NBX    2 NBZ  CCR
CONECT      NBY    2 NBW  NDG
CONECT      NBZ    2 NBX  NDH
CONECT      NCB    3 CAD  CCV HNCB
CONECT      NCC    3 CCI  CDA HNCC
CONECT      NCD    3 CCJ  CDB HNCD
CONECT      NCE    3 C    CDC HNCE
CONECT      NCF    3 CCH  CDD HNCF
CONECT      CCH    3 OAF  NCF  CCV
CONECT      CCI    3 OAG  NCC  CCY
CONECT      CCJ    3 OAH  NCD  CCZ
CONECT      CCK    3 OAI  CDC  NDE
CONECT      CCL    3 OAJ  CDD  NDF
CONECT      CCM    3 CAW  CAY  CBK
CONECT      CCN    3 CAX  CAZ  CBL
CONECT      CCO    3 CAS  CAT  CDA
CONECT      CCP    3 CAU  CAV  CDB
CONECT      CCQ    3 CBA  NBW  CDA
CONECT      CCR    3 CBB  NBX  CDB
CONECT      CCS    4 CBI  CBM  CDC  HCS
CONECT      CCT    4 CBJ  CBN  CDD  HCT
CONECT      CCV    4 CBD  NCB  CCH  HCV
CONECT      CCW    4 CBO  CBQ  NDE  HCW
CONECT      CCX    4 CBP  CBR  NDF  HCX
CONECT      CCY    4 CBS  CCI  NDE  HCY
CONECT      CCZ    4 CBT  CCJ  NDF  HCZ
CONECT      CDA    4 NCC  CCO  CCQ  HDA
CONECT      CDB    4 NCD  CCP  CCR  HDB
CONECT      CDC    4 NCE  CCK  CCS  HDC
CONECT      CDD    4 NCF  CCL  CCT  HDD
CONECT      NDE    3 CCK  CCW  CCY
CONECT      NDF    3 CCL  CCX  CCZ
CONECT      NDG    3 CBA  CBU  NBY
CONECT      NDH    3 CBB  CBV  NBZ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT     HNCB    1 NCB
CONECT     HNCC    1 NCC
CONECT     HNCD    1 NCD
CONECT     HNCE    1 NCE
CONECT     HNCF    1 NCF
CONECT      HCS    1 CCS
CONECT      HCT    1 CCT
CONECT      HCV    1 CCV
CONECT      HCW    1 CCW
CONECT      HCX    1 CCX
CONECT      HCY    1 CCY
CONECT      HCZ    1 CCZ
CONECT      HDA    1 CDA
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT      HDD    1 CDD
END   
HET    0O6            174
HETNAM     0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylb
HETNAM   2 0O6 is{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-pheny
HETNAM   3 0O6 lmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methyl
HETNAM   4 0O6 amino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]a
HETNAM   5 0O6 zepine-3-carboxamide]
FORMUL      0O6    C64 H88 N14 O8

RESIDUE   0O7     41
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     3 C6   C10  C25
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C24
CONECT      N13    3 C12  C14  S15
CONECT      C14    4 N13  H12  H13  H14
CONECT      S15    4 N13  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  N20  H15
CONECT      N20    3 C19  N22  H16
CONECT      N22    2 N20  C23
CONECT      C23    3 C18  N22  C24
CONECT      C24    3 C12  C23  C25
CONECT      C25    3 C9   C24  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 N20
CONECT      H17    1 C25
END   
HET    0O7             41
HETNAM     0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2
HETNAM   2 0O7 ,1]benzothiazine 4,4-dioxide
FORMUL      0O7    C18 H17 N3 O2 S1

RESIDUE   0O8     84
CONECT      O1     2 P1   H1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   H21  H22  C11
CONECT      O4     2 P1   C4
CONECT      C4     4 O4   C5   C10  H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   N1   H9   H10
CONECT      N1     4 C6   C7   C8   C9
CONECT      C7     4 N1   H11  H12  H13
CONECT      C8     4 N1   H14  H15  H16
CONECT      C9     4 N1   C10  H17  H18
CONECT      C10    4 C4   C9   H19  H20
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C3
CONECT      H22    1 C3
CONECT      C11    4 C3   C12  H23  H24
CONECT      C12    4 C11  C13  H25  H26
CONECT      C13    4 C12  C14  H27  H28
CONECT      C14    4 C13  C15  H29  H30
CONECT      C15    4 C14  C16  H31  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    4 C16  C18  H35  H36
CONECT      C18    4 C17  C19  H37  H38
CONECT      C19    4 C18  C20  H39  H40
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    4 C20  C22  H43  H44
CONECT      C22    4 C21  C23  H45  H46
CONECT      C23    4 C22  C24  H47  H48
CONECT      C24    4 C23  C25  H49  H50
CONECT      C25    4 C24  H51  H52  H53
CONECT      H23    1 C11
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C15
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H36    1 C17
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H43    1 C21
CONECT      H44    1 C21
CONECT      H45    1 C22
CONECT      H46    1 C22
CONECT      H47    1 C23
CONECT      H48    1 C23
CONECT      H49    1 C24
CONECT      H50    1 C24
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
END   
HET    0O8             84
HETSYN     0O8 PERIFOSINE
HETNAM     0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen p
HETNAM   2 0O8 hosphate
FORMUL      0O8    C25 H53 N1 O4 P1 1+

RESIDUE   0O9    108
CONECT      C5     4 C6   C4   O10  H1
CONECT      C6     4 C5   C1   H2   H3
CONECT      O7     2 C3   H4
CONECT      O19    1 P16
CONECT      P16    4 O19  O18  O17  O15
CONECT      O18    2 P16  H5
CONECT      O17    2 P16  C20
CONECT      C20    4 O17  C21  H6   H7
CONECT      C21    4 C20  O26  C22  H8
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H9   H10  H11
CONECT      C22    4 C21  O23  H12  H13
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H14  H15
CONECT      C25    4 C24  H16  H17  C7
CONECT      O15    2 P16  C4
CONECT      C4     4 C5   O15  C3   H19
CONECT      C3     4 O7   C4   C2   H20
CONECT      C2     4 C3   O8   C1   H21
CONECT      O8     2 C2   H22
CONECT      C1     4 C6   C2   O9   H23
CONECT      O9     2 C1   H24
CONECT      O10    2 C5   C11
CONECT      C11    4 O10  C12  H25  H26
CONECT      C12    4 C11  C14  C13  H27
CONECT      C14    4 C12  H28  H29  H30
CONECT      C13    4 C12  H31  H32  H33
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 O7
CONECT      H5     1 O18
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 O8
CONECT      H23    1 C1
CONECT      H24    1 O9
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      C7     4 C25  C8   H18  H34
CONECT      C8     4 C7   C9   H35  H36
CONECT      C9     4 C8   C10  H37  H38
CONECT      C10    4 C9   C15  H39  H40
CONECT      C15    4 C10  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C16  C18  H45  H46
CONECT      C18    4 C17  C19  H47  H48
CONECT      C19    4 C18  C23  H49  H50
CONECT      C23    4 C19  C26  H51  H52
CONECT      C26    4 C23  C28  H53  H54
CONECT      C28    4 C26  C29  H55  H56
CONECT      C29    4 C28  C30  H57  H58
CONECT      C30    4 C29  C31  H59  H60
CONECT      C31    4 C30  C32  H61  H62
CONECT      C32    4 C31  H63  H64  H65
CONECT      H18    1 C7
CONECT      H34    1 C7
CONECT      H35    1 C8
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C10
CONECT      H40    1 C10
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C18
CONECT      H48    1 C18
CONECT      H49    1 C19
CONECT      H50    1 C19
CONECT      H51    1 C23
CONECT      H52    1 C23
CONECT      H53    1 C26
CONECT      H54    1 C26
CONECT      H55    1 C28
CONECT      H56    1 C28
CONECT      H57    1 C29
CONECT      H58    1 C29
CONECT      H59    1 C30
CONECT      H60    1 C30
CONECT      H61    1 C31
CONECT      H62    1 C31
CONECT      H63    1 C32
CONECT      H64    1 C32
CONECT      H65    1 C32
END   
HET    0O9            108
HETNAM     0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-
HETNAM   2 0O9 2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen
HETNAM   3 0O9  (S)-phosphate
FORMUL      0O9    C32 H65 O10 P1

RESIDUE   0OA    115
CONECT      O15    2 P12  H1
CONECT      P12    4 O15  O14  O13  O11
CONECT      O14    1 P12
CONECT      O13    2 P12  C16
CONECT      C16    4 O13  C17  H2   H3
CONECT      C17    4 C16  O22  C18  H4
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  H5   H6   H7
CONECT      C18    4 C17  O19  H8   H9
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H10  H11
CONECT      C21    4 C20  H12  H13  C13
CONECT      O11    2 P12  C4
CONECT      C4     4 O11  C3   C5   H15
CONECT      C3     4 C4   O7   C2   H16
CONECT      O7     2 C3   H17
CONECT      C2     4 C3   O8   C1   H18
CONECT      O8     2 C2   H19
CONECT      C5     4 C4   C6   O10  H20
CONECT      C6     4 C5   C1   H21  H22
CONECT      C1     4 C2   C6   O9   H23
CONECT      O9     2 C1   H24
CONECT      O10    2 C5   C7
CONECT      H1     1 O15
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C17
CONECT      H5     1 C23
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 O7
CONECT      H18    1 C2
CONECT      H19    1 O8
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C1
CONECT      H24    1 O9
CONECT      C7     4 O10  C8   H14  H25
CONECT      C13    4 C21  C14  H35  H36
CONECT      C14    4 C13  C15  H37  H38
CONECT      C15    4 C14  C19  H39  H40
CONECT      C19    4 C15  C22  H41  H42
CONECT      C22    4 C19  C24  H43  H44
CONECT      C24    4 C22  C25  H45  H46
CONECT      C25    4 C24  C26  H47  H48
CONECT      C26    4 C25  C27  H49  H50
CONECT      C27    4 C26  C28  H51  H52
CONECT      C28    4 C27  C29  H53  H54
CONECT      C29    4 C28  C30  H55  H56
CONECT      C30    4 C29  C31  H57  H58
CONECT      C31    4 C30  C32  H59  H60
CONECT      C32    4 C31  C33  H61  H62
CONECT      C33    4 C32  C34 H541 H551
CONECT      C34    4 C33 H561 H571 H581
CONECT      H35    1 C13
CONECT      H36    1 C13
CONECT      H37    1 C14
CONECT      H38    1 C14
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C19
CONECT      H42    1 C19
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C25
CONECT      H48    1 C25
CONECT      H49    1 C26
CONECT      H50    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C27
CONECT      H53    1 C28
CONECT      H54    1 C28
CONECT      H55    1 C29
CONECT      H56    1 C29
CONECT      H57    1 C30
CONECT      H58    1 C30
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C32
CONECT      H62    1 C32
CONECT      C8     4 C7   C9   C35 H591
CONECT      C9     4 C8   C10 H601 H611
CONECT      C10    4 C9   C11 H621  H63
CONECT      C11    4 C10  C12  H64  H65
CONECT      C12    4 C11  C35  H66  H67
CONECT      C35    4 C8   C12  H68  H69
CONECT      H14    1 C7
CONECT      H25    1 C7
CONECT     H541    1 C33
CONECT     H551    1 C33
CONECT     H561    1 C34
CONECT     H571    1 C34
CONECT     H581    1 C34
CONECT     H591    1 C8
CONECT     H601    1 C9
CONECT     H611    1 C9
CONECT     H621    1 C10
CONECT      H63    1 C10
CONECT      H64    1 C11
CONECT      H65    1 C11
CONECT      H66    1 C12
CONECT      H67    1 C12
CONECT      H68    1 C35
CONECT      H69    1 C35
END   
HET    0OA            115
HETSYN     0OA phosphatidylinositol ether lipid analogue 24 (PIA24)
HETNAM     0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxy
HETNAM   2 0OA cyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrog
HETNAM   3 0OA en (S)-phosphate
FORMUL      0OA    C35 H69 O10 P1

RESIDUE   0OB     24
CONECT      CAU    3 OAC  CAM  O1
CONECT      OAC    1 CAU
CONECT      CAM    4 CAU  CAN  H2   H3
CONECT      CAN    4 CAM  CAW  H4   H5
CONECT      CAW    3 CAN  CAK  SAS
CONECT      CAK    3 CAW  CAX  H6
CONECT      SAS    2 CAW  CAY
CONECT      CAX    3 CAK  CAY  CAI
CONECT      CAY    3 SAS  CAX  CAJ
CONECT      CAJ    3 CAY  CAH  H7
CONECT      CAH    3 CAJ  CAG  H8
CONECT      CAG    3 CAH  CAI  H9
CONECT      CAI    3 CAX  CAG  H10
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAI
CONECT      O1     2 CAU  H1
CONECT      H1     1 O1
END   
HET    0OB             24
HETNAM     0OB 3-(1-benzothiophen-2-yl)propanoic acid
FORMUL      0OB    C11 H10 O2 S1

RESIDUE   0OC     20
CONECT      CAA    4 NAJ  H1   H2   H3
CONECT      NAJ    3 CAA  CAB  SAK
CONECT      CAB    4 NAJ  H4   H5   H6
CONECT      SAK    4 NAJ  OAC  OAD  CAI
CONECT      OAC    1 SAK
CONECT      OAD    1 SAK
CONECT      CAI    3 SAK  CAF  CAG
CONECT      CAF    3 CAI  CAE  H7
CONECT      CAE    3 CAF  SAH  H8
CONECT      SAH    2 CAE  CAG
CONECT      CAG    3 CAI  SAH  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAF
CONECT      H8     1 CAE
CONECT      H9     1 CAG
END   
HET    0OC             20
HETNAM     0OC N,N-dimethylthiophene-3-sulfonamide
FORMUL      0OC    C6 H9 N1 O2 S2

RESIDUE   0OD     63
CONECT      CL1    1 RH
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   H3
CONECT      O2     1 C10
CONECT      C3     4 S1   C2   H4   H5
CONECT      N3     3 C10  C11  H6
CONECT      C4     4 C2   N2   C5   H7
CONECT      C5     4 S1   C4   C6   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    3 O2   N3   C9
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 RH   C12  C14  C17
CONECT      C14    4 RH   C13  C15  C18
CONECT      C15    4 RH   C14  C16  C19
CONECT      C16    4 RH   C15  C17  C20
CONECT      C17    4 RH   C13  C16  C21
CONECT      C18    4 C14  H21  H22  H23
CONECT      C19    4 C15  H24  H25  H26
CONECT      C20    4 C16  H27  H28  H29
CONECT      C21    4 C17  H30  H31  H32
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      CL2    1 RH
CONECT      CL3    1 RH
END   
HET    0OD             63
HETSYN     0OD [Cp*(Biot-methylene)RhCl(H2O)2]+
HETNAM     0OD trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5-
HETNAM   2 0OD [(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4
HETNAM   3 0OD -yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+)
FORMUL      0OD    C21 H32 Cl3 N3 O2 Rh1 S1 1+

RESIDUE   0OE     61
CONECT      N1     3 N2   C5   H1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H2
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      C12    3 C4   N13  N16
CONECT      N13    3 C12  C14  C31
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  N16  C20
CONECT      N16    2 C12  C15
CONECT      C17    3 C14  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H9
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 C24  O28  O29
CONECT      O28    2 C27  H14
CONECT      O29    1 C27
CONECT      CL     1 C8
CONECT      C31    4 N13  C32  H15  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  C35  C38
CONECT      C35    3 N34  N36  H21
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H22
CONECT      C38    3 N34  C37  H23
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 O28
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C37
CONECT      H23    1 C38
END   
HET    0OE             61
HETNAM     0OE 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imid
HETNAM   2 0OE azol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
FORMUL      0OE    C29 H23 Cl1 N6 O2

RESIDUE   0OF     60
CONECT      C1     4 C2   C7   C26  H1
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   C24
CONECT      C4     3 N3   C5   C13
CONECT      C5     3 C4   N6   C10
CONECT      N6     3 C5   C7   C14
CONECT      C7     3 C1   N6   O9
CONECT      O8     1 C2
CONECT      O9     1 C7
CONECT      C10    3 C5   C11  H2
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C4   C12  H4
CONECT      C14    3 N6   C15  C19
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C14  C18  H9
CONECT      C20    4 C11  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N3   C25  H10  H11
CONECT      C25    4 C24  H12  H13  H14
CONECT      C26    3 C1   C27  C31
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C27  C29  O32
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  C33
CONECT      C31    3 C26  C30  H17
CONECT      O32    2 C28  H18
CONECT      C33    3 C30  C34  C38
CONECT      C34    3 C33  N35  H19
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  C37  H20
CONECT      C37    3 C36  C38  H21
CONECT      C38    3 C33  C37  H22
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 O32
CONECT      H19    1 C34
CONECT      H20    1 C36
CONECT      H21    1 C37
CONECT      H22    1 C38
END   
HET    0OF             60
HETNAM     0OF (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phe
HETNAM   2 0OF nyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H
HETNAM   3 0OF )-dione
FORMUL      0OF    C29 H22 F3 N3 O3

RESIDUE   0OG     65
CONECT      C01    3 C02  N05  C27
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  N04  C21
CONECT      N04    3 C03  N05  C06
CONECT      N05    2 C01  N04
CONECT      C06    3 N04  C07  C11
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  N12
CONECT      C10    3 C09  C11  N14
CONECT      C11    3 C06  C10  H4
CONECT      N12    3 C09  C13  C29
CONECT      C13    3 N12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C20    3 C15  C19  O37
CONECT      C21    3 C03  C22  O25
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  H9
CONECT      C24    3 C23  O25  C26
CONECT      O25    2 C21  C24
CONECT      C26    4 C24  H10  H11  H12
CONECT      C27    4 C01  C28  H13  H14
CONECT      C28    4 C27  H15  H16  H17
CONECT      C29    4 N12  C30  H18  H19
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  N32  H21
CONECT      N32    3 C31  C33  H20
CONECT      C33    3 N32  C34  O36
CONECT      C34    3 C33  C35  H22
CONECT      C35    3 C30  C34  H23
CONECT      O36    1 C33
CONECT      O37    2 C20  H24
CONECT      C38    3 C17  O39  O40
CONECT      O39    2 C38  H25
CONECT      O40    1 C38
CONECT      H1     1 C02
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C11
CONECT      H5     1 C16
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 O37
CONECT      H25    1 O39
CONECT      H20    1 N32
END   
HET    0OG             65
HETNAM     0OG 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1
HETNAM   2 0OG -[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazo
HETNAM   3 0OG l-2-yl}-4-hydroxybenzoic acid
FORMUL      0OG    C30 H25 N5 O5

RESIDUE   0OH     49
CONECT      OAF    2 PBC  H1
CONECT      PBC    4 OAF  OAG  OAB  OAS
CONECT      OAG    1 PBC
CONECT      OAB    2 PBC  H2
CONECT      OAS    2 PBC  PBE
CONECT      PBE    4 OAS  OAI  OAD  OAT
CONECT      OAI    2 PBE  H3
CONECT      OAD    1 PBE
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAH  OAC  OAR
CONECT      OAH    2 PBD  H4
CONECT      OAC    1 PBD
CONECT      OAR    2 PBD  CAL
CONECT      CAL    4 OAR  CBB  H5   H6
CONECT      CBB    4 CAL  CAZ  CAN  CAX
CONECT      CAZ    4 CBB  CAN  CAY  H7
CONECT      CAN    4 CBB  CAZ  H8   H9
CONECT      CAX    4 CBB  OAE  CAM  H10
CONECT      OAE    2 CAX  H11
CONECT      CAM    4 CAX  CAY  H12  H13
CONECT      CAY    4 CAZ  CAM  N9   H14
CONECT      N9     3 CAY  C8   C4
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
CONECT      H1     1 OAF
CONECT      H2     1 OAB
CONECT      H3     1 OAI
CONECT      H4     1 OAH
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAZ
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAX
CONECT      H11    1 OAE
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAY
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    0OH             49
HETNAM     0OH North-methanocarba-2'-deoxyadenosine triphosphate
FORMUL      0OH    C12 H18 N5 O11 P3

RESIDUE   0OJ     49
CONECT      OAF    2 PBC  H1
CONECT      PBC    4 OAF  OAG  OAB  OAS
CONECT      OAG    2 PBC  H2
CONECT      OAB    1 PBC
CONECT      OAS    2 PBC  PBE
CONECT      PBE    4 OAS  OAI  OAD  OAT
CONECT      OAI    1 PBE
CONECT      OAD    2 PBE  H3
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAH  OAC  OAR
CONECT      OAH    1 PBD
CONECT      OAC    2 PBD  H4
CONECT      OAR    2 PBD  CAL
CONECT      CAL    4 OAR  CAY  H5   H6
CONECT      CAY    4 CAL  CAZ  CAX  H7
CONECT      CAZ    4 CAY  CAN  CBB  H8
CONECT      CAN    4 CAZ  CBB  H9   H10
CONECT      CAX    4 CAY  OAE  CAM  H11
CONECT      OAE    2 CAX  H12
CONECT      CAM    4 CAX  CBB  H13  H14
CONECT      CBB    4 CAZ  CAN  CAM  N9
CONECT      N9     3 CBB  C8   C4
CONECT      C8     3 N9   N7   H15
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
CONECT      H1     1 OAF
CONECT      H2     1 OAG
CONECT      H3     1 OAD
CONECT      H4     1 OAC
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAY
CONECT      H8     1 CAZ
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAX
CONECT      H12    1 OAE
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
END   
HET    0OJ             49
HETNAM     0OJ South-methanocarba-2'-deoxyadenosine triphosphate
FORMUL      0OJ    C12 H18 N5 O11 P3

RESIDUE   0OK     27
CONECT      CAG    3 CAC  CAM  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAM  H5
CONECT      CAM    3 CAG  CAH  NAQ
CONECT      NAQ    3 CAM  CAK  CAN
CONECT      CAK    3 NAQ  NAL  H6
CONECT      NAL    2 CAK  CAO
CONECT      CAO    3 NAL  CAI  CAP
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  CAJ  H9
CONECT      CAJ    3 CAF  CAP  H10
CONECT      CAP    3 CAO  CAJ  CAN
CONECT      CAN    3 NAQ  CAP  OAA
CONECT      OAA    1 CAN
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
END   
HET    0OK             27
HETNAM     0OK 3-phenylquinazolin-4(3H)-one
FORMUL      0OK    C14 H10 N2 O1

RESIDUE   0OL     29
CONECT      CAJ    4 CAH  NAN  H1   H2
CONECT      CAH    4 CAJ  CAG  H3   H4
CONECT      CAG    4 CAH  CAI  H5   H6
CONECT      CAI    4 CAG  CAK  H7   H8
CONECT      CAK    4 CAI  NAN  H9   H10
CONECT      NAN    3 CAJ  CAK  CAL
CONECT      CAL    3 NAN  OAA  CAM
CONECT      OAA    1 CAL
CONECT      CAM    3 CAL  CAE  CAF
CONECT      CAE    3 CAM  CAC  H11
CONECT      CAC    3 CAE  CAB  H12
CONECT      CAB    3 CAC  CAD  H13
CONECT      CAD    3 CAB  CAF  H14
CONECT      CAF    3 CAM  CAD  H15
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAB
CONECT      H14    1 CAD
CONECT      H15    1 CAF
END   
HET    0OL             29
HETNAM     0OL phenyl(piperidin-1-yl)methanone
FORMUL      0OL    C12 H15 N1 O1

RESIDUE   0OM     27
CONECT      CAG    3 CAC  CAO  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAO  H5
CONECT      CAO    3 CAG  CAH  CAK
CONECT      CAK    4 CAO  OAM  H6   H7
CONECT      OAM    2 CAK  CAN
CONECT      CAN    3 OAM  OAA  CAP
CONECT      OAA    1 CAN
CONECT      CAP    3 CAN  CAI  CAJ
CONECT      CAI    3 CAP  CAE  H8
CONECT      CAE    3 CAI  CAF  H9
CONECT      CAF    3 CAE  NAL  H10
CONECT      NAL    2 CAF  CAJ
CONECT      CAJ    3 CAP  NAL  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAI
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAJ
END   
HET    0OM             27
HETSYN     0OM Benzyl nicotinate
HETNAM     0OM benzyl pyridine-3-carboxylate
FORMUL      0OM    C13 H11 N1 O2

RESIDUE   0ON     25
CONECT      CAG    3 CAC  CAN  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAN  H5
CONECT      CAN    3 CAG  CAH  NAL
CONECT      NAL    3 CAN  CAM  H6
CONECT      CAM    3 NAL  OAA  CAO
CONECT      OAA    1 CAM
CONECT      CAO    3 CAM  CAI  CAJ
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  NAK  H9
CONECT      NAK    2 CAF  CAJ
CONECT      CAJ    3 CAO  NAK  H10
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 NAL
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
END   
HET    0ON             25
HETSYN     0ON N-phenylnicotinamide
HETNAM     0ON N-phenylpyridine-3-carboxamide
FORMUL      0ON    C12 H10 N2 O1

RESIDUE   0OO     27
CONECT      CAG    3 CAC  CAN  H1
CONECT      CAC    3 CAG  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAH  H4
CONECT      CAH    3 CAD  CAN  H5
CONECT      CAN    3 CAG  CAH  OAL
CONECT      OAL    2 CAN  CAO
CONECT      CAO    3 OAL  CAJ  CAI
CONECT      CAJ    3 CAO  CAM  H6
CONECT      CAI    3 CAO  CAE  H7
CONECT      CAE    3 CAI  CAF  H8
CONECT      CAF    3 CAE  CAM  H9
CONECT      CAM    3 CAJ  CAF  CAK
CONECT      CAK    4 CAM  OAA  H10  H11
CONECT      OAA    2 CAK  H12
CONECT      H1     1 CAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 OAA
END   
HET    0OO             27
HETNAM     0OO (3-phenoxyphenyl)methanol
FORMUL      0OO    C13 H12 O2

RESIDUE   0OP     30
CONECT      CAF    3 CAC  CAN  H1
CONECT      CAC    3 CAF  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAG  H4
CONECT      CAG    3 CAD  CAN  H5
CONECT      CAN    3 CAF  CAG  CAL
CONECT      CAL    4 CAN  OAM  H6   H7
CONECT      OAM    2 CAL  CAP
CONECT      CAP    3 OAM  CAJ  CAI
CONECT      CAJ    3 CAP  CAO  H8
CONECT      CAI    3 CAP  CAE  H9
CONECT      CAE    3 CAI  CAH  H10
CONECT      CAH    3 CAE  CAO  H11
CONECT      CAO    3 CAJ  CAH  CAK
CONECT      CAK    4 CAO  OAA  H12  H13
CONECT      OAA    2 CAK  H14
CONECT      H1     1 CAF
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAG
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAE
CONECT      H11    1 CAH
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 OAA
END   
HET    0OP             30
HETNAM     0OP [3-(benzyloxy)phenyl]methanol
FORMUL      0OP    C14 H14 O2

RESIDUE   0OQ     43
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  CAL  NAY
CONECT      CAL    3 CAU  CAF  H1
CONECT      CAF    3 CAL  CAG  H2
CONECT      CAG    3 CAF  CAT  H3
CONECT      CAT    3 CAG  NAY  CAW
CONECT      NAY    3 CAU  CAT  CAP
CONECT      CAP    4 NAY  CAV  H4   H5
CONECT      CAV    4 CAP  CAN  CAM  H6
CONECT      CAN    4 CAV  NAX  H7   H8
CONECT      CAM    4 CAV  CAW  H9   H10
CONECT      CAW    4 CAT  CAM  CAO  H11
CONECT      CAO    4 CAW  NAX  H12  H13
CONECT      NAX    3 CAN  CAO  CAQ
CONECT      CAQ    3 NAX  OAA  CAR
CONECT      OAA    1 CAQ
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAH    3 CAR  CAJ  H14
CONECT      CAJ    3 CAH  CAS  H15
CONECT      CAS    3 CAJ  CAZ  CAK
CONECT      CAZ    4 CAS  FAD  FAE  FAC
CONECT      FAD    1 CAZ
CONECT      FAE    1 CAZ
CONECT      FAC    1 CAZ
CONECT      CAK    3 CAS  CAI  H16
CONECT      CAI    3 CAR  CAK  H17
CONECT      H1     1 CAL
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAV
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAW
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAI
END   
HET    0OQ             43
HETNAM     0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexa
HETNAM   2 0OQ hydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
FORMUL      0OQ    C19 H17 F3 N2 O2

RESIDUE   0OR     43
CONECT      O19    2 P20  H1
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    1 P20
CONECT      O22    2 P20  H2
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24  H3
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H4   H5
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H6   H7   H8
CONECT      C31    4 C29  H9   H10  H11
CONECT      C32    4 C29  O33  C34  H12
CONECT      O33    2 C32  H13
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H14
CONECT      C37    4 N36  C38  H15  H16
CONECT      C38    4 C37  C39  H17  H18
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  H19  H20
CONECT      H1     1 O19
CONECT      H2     1 O22
CONECT      H3     1 O26
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C30
CONECT      H7     1 C30
CONECT      H8     1 C30
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C32
CONECT      H13    1 O33
CONECT      H14    1 N36
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 N41
CONECT      H20    1 N41
END   
HET    0OR             43
HETNAM     0OR N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp
HETNAM   2 0OR horyl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
FORMUL      0OR    C9 H20 N2 O10 P2

RESIDUE   0OS     77
CONECT      CBM    3 CAQ  CBL  O5
CONECT      CAQ    3 CBM  CBI  H2
CONECT      CBL    3 CBM  CAN  O4
CONECT      CAN    3 CBL  CAM  H1
CONECT      CAM    3 CAN  CBI  H5
CONECT      CBI    3 CAQ  CAM  CAV
CONECT      CAV    4 CBI  CAY  H6   H7
CONECT      CAY    4 CAV  CBO  H8   H9
CONECT      CBO    4 CAY  CBK  OBD  H10
CONECT      CBK    3 CBO  CAP  CAL
CONECT      CAP    3 CBK  CBJ  H11
CONECT      CAL    3 CBK  CAJ  H12
CONECT      CAJ    3 CAL  CAK  H13
CONECT      CAK    3 CAJ  CBJ  H14
CONECT      CBJ    3 CAP  CAK  O1
CONECT      OBD    2 CBO  C
CONECT      C      3 OBD  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H16
CONECT      CB     4 CA   CAT  H17  H18
CONECT      CAT    4 CB   CAU  H19  H20
CONECT      CAU    4 CAT  CAZ  H21  H22
CONECT      CAZ    4 CAU  N    H23  H24
CONECT      N      3 CA   CAZ  S1
CONECT      S1     4 N    OAE  OAF  CBN
CONECT      OAE    1 S1
CONECT      OAF    1 S1
CONECT      CBN    3 S1   CAR  CAS
CONECT      CAR    3 CBN  CBG  H27
CONECT      CBG    3 CAR  CL2  CAO
CONECT      CL2    1 CBG
CONECT      CAO    3 CBG  CBH  H28
CONECT      CBH    3 CAO  CL1  CAS
CONECT      CL1    1 CBH
CONECT      CAS    3 CBN  CBH  H29
CONECT      H2     1 CAQ
CONECT      H5     1 CAM
CONECT      H6     1 CAV
CONECT      H7     1 CAV
CONECT      H8     1 CAY
CONECT      H9     1 CAY
CONECT      H10    1 CBO
CONECT      H11    1 CAP
CONECT      H12    1 CAL
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H16    1 CA
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CAT
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAZ
CONECT      H24    1 CAZ
CONECT      H27    1 CAR
CONECT      H28    1 CAO
CONECT      H29    1 CAS
CONECT      O1     2 CBJ  C2
CONECT      C2     4 O1   H26  H30  C3
CONECT      H26    1 C2
CONECT      H30    1 C2
CONECT      C3     3 C2   O2   O3
CONECT      O2     2 C3   H33
CONECT      H33    1 O2
CONECT      O3     1 C3
CONECT      O4     2 CBL  C4
CONECT      C4     4 O4   H3   H4   H15
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H15    1 C4
CONECT      O5     2 CBM  C5
CONECT      C5     4 O5   H25  H31  H32
CONECT      H1     1 CAN
CONECT      H25    1 C5
CONECT      H31    1 C5
CONECT      H32    1 C5
END   
HET    0OS             77
HETNAM     0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]pipe
HETNAM   2 0OS ridin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]
HETNAM   3 0OS phenoxy}acetic acid
FORMUL      0OS    C31 H33 Cl2 N1 O9 S1

RESIDUE   0OT     51
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      CAL    4 CAA  OAT  H4   H5
CONECT      OAT    2 CAL  CAY
CONECT      CAY    3 OAT  CAV  CAX
CONECT      CAV    3 CAY  BR2  CAI
CONECT      BR2    1 CAV
CONECT      CAI    3 CAV  CAU  H6
CONECT      CAU    3 CAI  BR1  CAJ
CONECT      BR1    1 CAU
CONECT      CAJ    3 CAU  CAX  H7
CONECT      CAX    3 CAY  CAJ  CAP
CONECT      CAP    4 CAX  NAQ  H8   H9
CONECT      NAQ    3 CAP  CAN  H10
CONECT      CAN    4 NAQ  CAM  H12  H13
CONECT      CAM    4 CAN  CAO  H14  H15
CONECT      CAO    4 CAM  NAR  H16  H17
CONECT      NAR    3 CAO  CAW  H18
CONECT      CAW    3 NAR  CAK  NAS
CONECT      CAK    3 CAW  CAZ  H19
CONECT      CAZ    3 CAK  OAB  CBB
CONECT      OAB    1 CAZ
CONECT      CBB    3 CAZ  CAH  CBA
CONECT      CAH    3 CBB  CAF  H21
CONECT      CAF    3 CAH  CAE  H22
CONECT      CAE    3 CAF  CAG  H23
CONECT      CAG    3 CAE  CBA  H24
CONECT      CBA    3 CBB  CAG  NAS
CONECT      NAS    3 CAW  CBA  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 NAQ
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAR
CONECT      H19    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAF
CONECT      H23    1 CAE
CONECT      H24    1 CAG
CONECT      H11    1 NAS
END   
HET    0OT             51
HETNAM     0OT 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)q
HETNAM   2 0OT uinolin-4(1H)-one
FORMUL      0OT    C21 H23 Br2 N3 O2

RESIDUE   0OU     44
CONECT      CAI    3 CAS  CAU  H1
CONECT      CAS    3 CAI  CL1  CAH
CONECT      CL1    1 CAS
CONECT      CAH    3 CAS  CAT  H2
CONECT      CAT    3 CAH  CL2  CAJ
CONECT      CL2    1 CAT
CONECT      CAJ    3 CAT  CAU  H3
CONECT      CAU    3 CAI  CAJ  CAO
CONECT      CAO    4 CAU  NAP  H4   H5
CONECT      NAP    3 CAO  CAM  H6
CONECT      CAM    4 NAP  CAL  H8   H9
CONECT      CAL    4 CAM  CAN  H10  H11
CONECT      CAN    4 CAL  NAQ  H12  H13
CONECT      NAQ    3 CAN  CAV  H14
CONECT      CAV    3 NAQ  CAK  NAR
CONECT      CAK    3 CAV  CAW  H15
CONECT      CAW    3 CAK  OAA  CAY
CONECT      OAA    1 CAW
CONECT      CAY    3 CAW  CAG  CAX
CONECT      CAG    3 CAY  CAE  H17
CONECT      CAE    3 CAG  CAD  H18
CONECT      CAD    3 CAE  CAF  H19
CONECT      CAF    3 CAD  CAX  H20
CONECT      CAX    3 CAY  CAF  NAR
CONECT      NAR    3 CAV  CAX  H7
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAJ
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAP
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 CAK
CONECT      H17    1 CAG
CONECT      H18    1 CAE
CONECT      H19    1 CAD
CONECT      H20    1 CAF
CONECT      H7     1 NAR
END   
HET    0OU             44
HETNAM     0OU 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-
HETNAM   2 0OU 4(1H)-one
FORMUL      0OU    C19 H19 Cl2 N3 O1

RESIDUE   0OV     42
CONECT      C24    3 C15  N20  N25
CONECT      C22    2 C21  N23
CONECT      C21    4 C22  N20  H1   H2
CONECT      C18    3 C16  C19  H3
CONECT      C16    3 C18  C15  O17
CONECT      C15    3 C24  C16  C13
CONECT      C6     4 C5   C7   H4   H5
CONECT      C4     4 C2   C5   H6   H7
CONECT      C2     4 C4   C1   C8   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C11    3 O10  N12  N25
CONECT      C5     4 C6   C4   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C2   C7   O10  H16
CONECT      O10    2 C11  C8
CONECT      N12    2 C11  C13
CONECT      C13    3 C15  N12  N14
CONECT      N14    3 C13  H17  H18
CONECT      O17    1 C16
CONECT      C19    3 C18  N20  H19
CONECT      N20    3 C24  C21  C19
CONECT      N23    1 C22
CONECT      N25    2 C24  C11
CONECT      H1     1 C21
CONECT      H2     1 C21
CONECT      H3     1 C18
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 N14
CONECT      H18    1 N14
CONECT      H19    1 C19
END   
HET    0OV             42
HETNAM     0OV [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrid
HETNAM   2 0OV o[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
FORMUL      0OV    C16 H19 N5 O2

RESIDUE   0OW     45
CONECT      N1     3 C2   H1   H2
CONECT      C2     3 N1   C4   O3
CONECT      C4     3 C2   C5   C16
CONECT      C5     3 C4   N6   N7
CONECT      C10    4 C11  C14  O9   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 C10  C13  H10  H11
CONECT      O3     1 C2
CONECT      N6     3 C5   H12  H13
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O9   N15
CONECT      O9     2 C10  C8
CONECT      N15    2 C8   C16
CONECT      C16    3 C4   N15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C20  C23  H14
CONECT      C20    4 C18  C21  H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  C23  H19  H20
CONECT      C23    4 C18  C22  O25  H21
CONECT      O25    2 C23  H22
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 O25
END   
HET    0OW             45
HETNAM     0OW 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclope
HETNAM   2 0OW ntyl]oxy}pyrimidine-5-carboxamide
FORMUL      0OW    C15 H22 N4 O4

RESIDUE   0OX     30
CONECT      C2     3 C4   N1   O3
CONECT      C4     3 C2   C5   C15
CONECT      C5     3 C4   N6   H1
CONECT      C10    4 C11  C9   H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      C12    4 C11  C13  H6   H7
CONECT      C13    4 C12  C9   H8   H9
CONECT      N1     3 C2   H10  H11
CONECT      O3     1 C2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   O8   N14
CONECT      O8     2 C7   C9
CONECT      C9     4 C10  C13  O8   H12
CONECT      N14    2 C7   C15
CONECT      C15    3 C4   N14  N16
CONECT      N16    3 C15  H13  H14
CONECT      H1     1 C5
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C9
CONECT      H13    1 N16
CONECT      H14    1 N16
END   
HET    0OX             30
HETNAM     0OX 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide
FORMUL      0OX    C10 H14 N4 O2

RESIDUE   0OY     28
CONECT      O1     1 C1
CONECT      C1     3 O1   N    C2
CONECT      N      3 C1   C11  C8
CONECT      C11    4 N    C10  H1   H2
CONECT      C10    4 C11  O3   H3   H4
CONECT      O3     2 C10  C9
CONECT      C9     4 O3   C8   H5   H6
CONECT      C8     4 N    C9   H7   H8
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C5     3 C6   O2   C4
CONECT      O2     2 C5   H11
CONECT      C4     3 C5   C3   H12
CONECT      C3     3 C2   C4   H13
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 O2
CONECT      H12    1 C4
CONECT      H13    1 C3
END   
HET    0OY             28
HETNAM     0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone
FORMUL      0OY    C11 H13 N1 O3

RESIDUE   0P0     38
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  HG
CONECT      N2     3 C1   CA2  H4
CONECT      CA2    4 N2   C2   HA2  HA3
CONECT      C2     3 CA2  O2  OXT1
CONECT      O2     1 C2
CONECT     OXT1    2 C2  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 SG
CONECT      H4     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    0P0             38
HETSYN     0P0 glutathione
HETNAM     0P0 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine
FORMUL      0P0    C10 H18 N3 O6 S1 1+

RESIDUE   0P1     82
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   N2
CONECT      O3     1 C9
CONECT      CB1    4 CA1 HB11 HB21 HB31
CONECT      CA2    4 CB2  N2   P    HA2
CONECT      CB2    4 CA2  CG  HB12 HB22
CONECT      CG     4 CB2  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA2  HN2
CONECT      P      4 CA2  O11  O21  OP
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      CA3    4 CB3  CC   OP   HA3
CONECT      CB3    4 CA3  CG1 HB13 HB23
CONECT      CG1    3 CB3 CD11 CD21
CONECT     CD11    3 CG1  CE1  HD1
CONECT     CD21    3 CG1  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CC     3 CA3  OS   O4
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA3
CONECT      OS     2 CC   CS
CONECT      O4     1 CC
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HA2    1 CA2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN2    1 N2
xxCONECT      HO2    1 O21
CONECT      HA3    1 CA3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    0P1             82
HETSYN     0P1 Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe
HETNAM     0P1 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1
HETNAM   2 0P1 -benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-me
HETNAM   3 0P1 thylbutyl}-L-alaninamide
FORMUL      0P1    C29 H40 N3 O9 P1

RESIDUE   0P2     49
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  HN2
CONECT      CA1    4 N1   CB1  B    HA1
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      B      3 CA1  O11  O21
CONECT      O11    2 B    HO1
CONECT      O21    2 B    HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN2    1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HO1    1 O11
CONECT      HO2    1 O21
END   
HET    0P2             49
HETSYN     0P2 ZAIB
HETNAM     0P2 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboran
HETNAM   2 0P2 yl)-2-methylbutyl]-L-alaninamide
FORMUL      0P2    C16 H25 B1 N2 O5

RESIDUE   0P4     41
CONECT      CAH    3 CAR  CAT  H1
CONECT      CAR    3 CAH  CL1  CAG
CONECT      CL1    1 CAR
CONECT      CAG    3 CAR  CAS  H2
CONECT      CAS    3 CAG  CL2  CAI
CONECT      CL2    1 CAS
CONECT      CAI    3 CAS  CAT  H3
CONECT      CAT    3 CAH  CAI  CAM
CONECT      CAM    4 CAT  NAO  H4   H5
CONECT      NAO    3 CAM  CAK  H6
CONECT      CAK    4 NAO  CAJ  H8   H9
CONECT      CAJ    4 CAK  CAL  H10  H11
CONECT      CAL    4 CAJ  NAP  H12  H13
CONECT      NAP    3 CAL  CAU  H14
CONECT      CAU    3 NAP  NAQ  NAN
CONECT      NAQ    3 CAU  CAW  H15
CONECT      CAW    3 NAQ  CAF  CAV
CONECT      CAF    3 CAW  CAD  H16
CONECT      CAD    3 CAF  CAC  H17
CONECT      CAC    3 CAD  CAE  H18
CONECT      CAE    3 CAC  CAV  H19
CONECT      CAV    3 CAW  CAE  NAN
CONECT      NAN    2 CAU  CAV
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 NAO
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAP
CONECT      H15    1 NAQ
CONECT      H16    1 CAF
CONECT      H17    1 CAD
CONECT      H18    1 CAC
CONECT      H19    1 CAE
END   
HET    0P4             41
HETNAM     0P4 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane
HETNAM   2 0P4 -1,3-diamine
FORMUL      0P4    C17 H18 Cl2 N4

RESIDUE   0P5     56
CONECT      CL1    1 CAY
CONECT      CAY    3 CL1  CAJ  CBD
CONECT      CAJ    3 CAY  CAZ  H1
CONECT      CAZ    3 CAJ  OAV  CAF
CONECT      OAV    2 CAZ  CAA
CONECT      CAA    4 OAV  H2   H3   H4
CONECT      CAF    3 CAZ  CAG  H5
CONECT      CAG    3 CAF  CBD  H6
CONECT      CBD    3 CAY  CAG  OAW
CONECT      OAW    2 CBD  C4
CONECT      C4     3 OAW  C5   N3
CONECT      C5     3 C4   C6   H7
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N    N1
CONECT      N      3 C2   CA   CAM
CONECT      CA     4 N    C    H8   H9
CONECT      CAM    4 N    CAL  H10  H11
CONECT      CAL    4 CAM  NAS  H12  H13
CONECT      NAS    3 CAL  C    H14
CONECT      C      3 CA   NAS  O
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAT
CONECT      NAT    3 C6   CAN  H15
CONECT      CAN    4 NAT  CBC  H16  H17
CONECT      CBC    3 CAN  NAU  NAR
CONECT      NAU    3 CBC  CBG  H18
CONECT      CBG    3 NAU  CAI  CBF
CONECT      CAI    3 CBG  CAE  H19
CONECT      CAE    3 CAI  CAD  H20
CONECT      CAD    3 CAE  CAH  H21
CONECT      CAH    3 CAD  CBF  H22
CONECT      CBF    3 CBG  CAH  NAR
CONECT      NAR    2 CBC  CBF
CONECT      H1     1 CAJ
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 C5
CONECT      H8     1 CA
CONECT      H9     1 CA
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAS
CONECT      H15    1 NAT
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 NAU
CONECT      H19    1 CAI
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAH
END   
HET    0P5             56
HETNAM     0P5 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-
HETNAM   2 0P5 methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
FORMUL      0P5    C23 H22 Cl1 N7 O3

RESIDUE   0P6     20
CONECT      CAE    3 CAG  CAI  H1
CONECT      CAG    3 CAE  CAK  H2
CONECT      CAK    3 CAG  CAF  CAL
CONECT      CAF    3 CAK  CAC  H3
CONECT      CAC    3 CAF  CAD  H4
CONECT      CAD    3 CAC  CAJ  H5
CONECT      CAJ    3 CAD  OAB  CAL
CONECT      OAB    2 CAJ  H6
CONECT      CAL    3 CAK  CAJ  NAH
CONECT      NAH    2 CAL  CAI
CONECT      CAI    3 CAE  NAH  NAA
CONECT      NAA    3 CAI  H7   H8
CONECT      H1     1 CAE
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 OAB
CONECT      H7     1 NAA
CONECT      H8     1 NAA
END   
HET    0P6             20
HETNAM     0P6 2-aminoquinolin-8-ol
FORMUL      0P6    C9 H8 N2 O1

RESIDUE   0P8     48
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAX
CONECT      CAX    3 OAS  CAU  CAW
CONECT      CAU    3 CAX  BR1  CAI
CONECT      BR1    1 CAU
CONECT      CAI    3 CAU  CAT  H4
CONECT      CAT    3 CAI  BR2  CAJ
CONECT      BR2    1 CAT
CONECT      CAJ    3 CAT  CAW  H5
CONECT      CAW    3 CAX  CAJ  CAO
CONECT      CAO    4 CAW  NAP  H6   H7
CONECT      NAP    3 CAO  CAM  H8
CONECT      CAM    4 NAP  CAL  H10  H11
CONECT      CAL    4 CAM  CAN  H12  H13
CONECT      CAN    4 CAL  NAQ  H14  H15
CONECT      NAQ    3 CAN  CAV  H16
CONECT      CAV    3 NAQ  CAK  NAR
CONECT      CAK    3 CAV  CAY  H17
CONECT      CAY    3 CAK  OAB  CBA
CONECT      OAB    1 CAY
CONECT      CBA    3 CAY  CAH  CAZ
CONECT      CAH    3 CBA  CAF  H19
CONECT      CAF    3 CAH  CAE  H20
CONECT      CAE    3 CAF  CAG  H21
CONECT      CAG    3 CAE  CAZ  H22
CONECT      CAZ    3 CBA  CAG  NAR
CONECT      NAR    3 CAV  CAZ  H9
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 NAP
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 NAQ
CONECT      H17    1 CAK
CONECT      H19    1 CAH
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAG
CONECT      H9     1 NAR
END   
HET    0P8             48
HETNAM     0P8 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)
HETNAM   2 0P8 quinolin-4(1H)-one
FORMUL      0P8    C20 H21 Br2 N3 O2

RESIDUE   0PA     21
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C3   C6   H7   H7A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    0PA             21
HETNAM     0PA cyclopentylacetic acid
FORMUL      0PA    C7 H12 O2

RESIDUE   0PC     51
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     3 CA1  O3   CM
CONECT      O3     1 C9
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      CM     4 C9   CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0PC             51
HETSYN     0PC ZPACK
HETNAM     0PC Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl-
HETNAM   2 0PC 2-oxopropyl]-L-phenylalaninamide
FORMUL      0PC    C21 H23 Cl1 N2 O4

RESIDUE   0PF     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C3   C7   H9
CONECT      C9     3 C6   C10  C26
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C25
CONECT      N13    3 C12  C14  S15
CONECT      C14    4 N13  H12  H13  H14
CONECT      S15    4 N13  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C24
CONECT      C19    3 C18  N20  H15
CONECT      N20    2 C19  N21
CONECT      N21    3 N20  C22  C24
CONECT      C22    4 N21  C23  H16  H17
CONECT      C23    4 C22  H18  H19  H20
CONECT      C24    3 C18  N21  C25
CONECT      C25    3 C12  C24  C26
CONECT      C26    3 C9   C25  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C26
END   
HET    0PF             47
HETNAM     0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[
HETNAM   2 0PF 4,3-c][2,1]benzothiazine 4,4-dioxide
FORMUL      0PF    C20 H21 N3 O2 S1

RESIDUE   0PI     65
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   C    HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O11  O21  OS
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      OS     2 P    CA
CONECT      CA     4 OS   C9   CB   HA
CONECT      C9     3 CA   O    N1
CONECT      O      1 C9
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C9   CA1  H
CONECT      CA1    4 N1   CC   CB1  HA1
CONECT      CC     3 CA1  O3   OXT
CONECT      O3     1 CC
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OXT    2 CC   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
xxCONECT      HO2    1 O21
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HXT    1 OXT
END   
HET    0PI             65
HETSYN     0PI ZGP(O)LL
HETNAM     0PI N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9
HETNAM   2 0PI -phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine
FORMUL      0PI    C21 H33 N2 O8 P1

RESIDUE   0PJ     66
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   C    HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O11  O21  N1
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      N1     3 P    CA   H
CONECT      CA     4 N1   C9   CB   HA
CONECT      C9     3 CA   O    N2
CONECT      O      1 C9
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C9   CA1  H3
CONECT      CA1    4 N2   CC   CB1  HA1
CONECT      CC     3 CA1  O3   OXT
CONECT      O3     1 CC
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OXT    2 CC   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
xxCONECT      HO2    1 O21
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H3     1 N2
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HXT    1 OXT
END   
HET    0PJ             66
HETSYN     0PJ ZGPLL
HETNAM     0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 0PJ sphoryl]-L-leucyl-L-leucine
FORMUL      0PJ    C21 H34 N3 O7 P1

RESIDUE   0PK     70
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   HN2
CONECT      CA     4 N    P    CB   HA
CONECT      P      4 CA   O1P  O2P  N1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 P    CA1  H
CONECT      CA1    4 N1   C    CB1  HA1
CONECT      C      3 CA1  O    N2
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG
CONECT     CD11    4 CG1 HD11 HD12 HD13
CONECT     CD21    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C    CA2  H1
CONECT      CA2    4 N2   C9   CB2  HA2
CONECT      C9     3 CA2  O3   OXT
CONECT      O3     1 C9
CONECT      CB2    4 CA2 HB11 HB22 HB31
CONECT      OXT    2 C9   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      HN2    1 N
CONECT      HA     1 CA
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD21    1CD21
CONECT     HD22    1CD21
CONECT     HD23    1CD21
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB11    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HXT    1 OXT
END   
HET    0PK             70
HETSYN     0PK ZFPLA
HETNAM     0PK N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenyleth
HETNAM   2 0PK yl](hydroxy)phosphoryl]-L-leucyl-L-alanine
FORMUL      0PK    C25 H34 N3 O7 P1

RESIDUE   0PO    104
CONECT      C      3 O1   C2   N
CONECT      O1     1 C
CONECT      N1     2 C2   C10
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O    N2
CONECT      O      1 C1
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   CC   CB1  HA1
CONECT      CC     4 CA1  OXT  CM   HC
CONECT      OXT    2 CC   HOR
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 CC   N11  HM1  HM2
CONECT      N11    3 CM   C21  C61
CONECT      C21    4 N11  C31  CD   H2
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  S    H41
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      CD     3 C21  O2   N3
CONECT      O2     1 CD
CONECT      N12    2 C22  C62
CONECT      C22    3 N12  C32  H21
CONECT      C32    3 C22  C42  CE
CONECT      C42    3 C32  C52  H42
CONECT      C52    3 C42  C62  H53
CONECT      C62    3 N12  C52  H63
CONECT      CE     4 C32  S    H11  H2A
CONECT      S      2 C41  CE
CONECT      N3     3 CD   C1'  HN
CONECT      C1'    4 N3   C2'  C3'  C4'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      C4'    4 C1' H4'1 H4'2 H4'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HC     1 CC
CONECT      HOR    1 OXT
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H21    1 C22
CONECT      H42    1 C42
CONECT      H53    1 C52
CONECT      H63    1 C62
CONECT      H11    1 CE
CONECT      H2A    1 CE
CONECT      HN     1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    0PO            104
HETNAM     0PO N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylca
HETNAM   2 0PO rbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl
HETNAM   3 0PO }-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2
HETNAM   4 0PO -carboxamide
FORMUL      0PO    C41 H52 N6 O4 S1

RESIDUE   0PP     99
CONECT      C      3 O    C2   N
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   C9   CB1  HA1
CONECT      C9     4 CA1  OXT  CM   HC
CONECT      OXT    2 C9   HOR
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C9   N'   HM2  HM3
CONECT      N'     3 CM   C'  HN'2
CONECT      C'     3 N'   O'   C2'
CONECT      O'     1 C'
CONECT      C2'    4 C'   CT1  C1'  H2'
CONECT      CT1    4 C2'  CT2  CT3  CT4
CONECT      CT2    4 CT1 HT21 HT22 HT23
CONECT      CT3    4 CT1 HT31 HT32 HT33
CONECT      CT4    4 CT1 HT41 HT42 HT43
CONECT      C1'    4 C2'  CC  H1'1 H1'2
CONECT      CC     3 C1'  O2   N3
CONECT      O2     1 CC
CONECT      N3     3 CC   C31  HN
CONECT      C31    4 N3   C41  C21  H31
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  H51  H52  H53
CONECT      C21    4 C31  C11  H21  H22
CONECT      C11    4 C21  H11  H12  H13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HC     1 C9
CONECT      HOR    1 OXT
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT     HN'2    1 N'
CONECT      H2'    1 C2'
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT23    1 CT2
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HN     1 N3
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H53    1 C51
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
END   
HET    0PP             99
HETNAM     0PP (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-
HETNAM   2 0PP hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threon
HETNAM   3 0PP yl]amino}butyl]butanediamide
FORMUL      0PP    C37 H51 N5 O6

RESIDUE   0PQ     66
CONECT      N      3 C20  HN1  HN2
CONECT      C20    4 N    P    CB   HA
CONECT      P      4 C20  O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB     4 C20  CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 P    CA1  HM1  HM2
CONECT      CA1    4 CM   CB1  C21  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB21
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      C21    3 CA1  O7   N1
CONECT      O7     1 C21
CONECT      N1     3 C21  CA   H
CONECT      CA     4 N1   C    CB2  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB2    4 CA   CG2 HB22  HB3
CONECT      CG2    3 CB2 CD12 CD22
CONECT     CD12    3 CG2 CE12 HD12
CONECT     CD22    3 CG2 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE22
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 C20
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H      1 N1
CONECT      HA2    1 CA
CONECT     HB22    1 CB2
CONECT      HB3    1 CB2
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE22    1CE22
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    0PQ             66
HETNAM     0PQ N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho
HETNAM   2 0PQ sphoryl]-2-benzylpropanoyl}-L-phenylalanine
FORMUL      0PQ    C27 H31 N2 O5 P1

RESIDUE   0PX     95
CONECT      O      1 C
CONECT      C      3 O    C2   N
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      N2     3 C1   CA1  H1
CONECT      CA1    4 N2   CB1  CH   HA1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1  CE1 HD12 HD13
CONECT      CD2    4 CG1  CE2 HD23 HD24
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA1  OH  CB11  HH
CONECT      OH     2 CH   HO
CONECT     CB11    4 CH   CA' HB11 HB12
CONECT      CA'    4CB11  CB'  C9   HA'
CONECT      CB'    4 CA' CG11  CG2  HB'
CONECT     CG11    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      C9     3 CA'  O2   N3
CONECT      O2     1 C9
CONECT      N3     3 C9   C11  HN2
CONECT      C11    4 N3   C21  H11  H12
CONECT      C21    4 C11  C31  C41  C51
CONECT      C31    4 C21  H31  H32  H33
CONECT      C41    4 C21  H41  H42  H43
CONECT      C51    4 C21  H51  H52  H53
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD24    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT     HB11    1CB11
CONECT     HB12    1CB11
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H53    1 C51
END   
HET    0PX             95
HETSYN     0PX U92163
HETNAM     0PX N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylp
HETNAM   2 0PX ropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinoli
HETNAM   3 0PX n-2-ylcarbonyl)-L-aspartamide
FORMUL      0PX    C34 H51 N5 O5

RESIDUE   0PY     11
CONECT      C5     3 N1   C4   H5
CONECT      N1     2 C5   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 N1   C2   H1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    0PY             11
HETSYN     0PY Azabenzene, Azine
HETNAM     0PY pyridine
FORMUL      0PY    C5 H5 N1

RESIDUE   0PZ     19
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   O    C6   H10
CONECT      O      2 C5   C6
CONECT      C6     4 C5   O    H11  H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
END   
HET    0PZ             19
HETNAM     0PZ (2R)-2-butyloxirane
FORMUL      0PZ    C6 H12 O1

RESIDUE   0Q1     42
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    3 CAU  OAV  CAC
CONECT      OAV    2 CAT  NAW
CONECT      NAW    2 OAV  CAB
CONECT      CAB    3 NAW  CAA  CAC
CONECT      CAA    4 CAB  H4   H5   H6
CONECT      CAC    3 CAT  CAB  CAD
CONECT      CAD    3 CAC  CAR  CAE
CONECT      CAR    3 CAD  CAQ  H7
CONECT      CAQ    3 CAR  CAG  CAJ
CONECT      CAE    3 CAD  CAF  H8
CONECT      CAF    3 CAE  CAG  H9
CONECT      CAG    3 CAQ  CAF  CAH
CONECT      CAH    4 CAG  CAI  H10  H11
CONECT      CAI    4 CAH  CAJ  H12  H13
CONECT      CAJ    4 CAQ  CAI  OAS  CAK
CONECT      OAS    2 CAJ  H14
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  H15
CONECT      CAM    3 CAL  CAN  H16
CONECT      CAN    3 CAM  CAO  H17
CONECT      CAO    3 CAN  CAP  H18
CONECT      CAP    3 CAK  CAO  H19
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAR
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 OAS
CONECT      H15    1 CAL
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAP
END   
HET    0Q1             42
HETNAM     0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihy
HETNAM   2 0Q1 dro-1H-inden-1-ol
FORMUL      0Q1    C20 H19 N1 O2

RESIDUE   0Q2     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H4
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N22
CONECT      C8     3 C7   C9   C20
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C13  C18  H6
CONECT      C13    4 C11  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C15  C18  O19  H13
CONECT      C18    4 C11  C16  H14  H15
CONECT      O19    2 C16  H16
CONECT      C20    4 C8   C21  H17  H5
CONECT      C21    3 C20  N22  H18
CONECT      N22    2 C7   C21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H5     1 C20
END   
HET    0Q2             38
HETNAM     0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-
HETNAM   2 0Q2 1(8H)-yl)cyclohexanol
FORMUL      0Q2    C15 H18 N4 O1

RESIDUE   0Q4    129
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  N3   HC1  HC2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    4 CB2  CD1  CD2  HG
CONECT      CD1    4 CG3 HD11 HD12 HD13
CONECT      CD2    4 CG3 HD21 HD22 HD23
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O2   N4
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG4 HB22 HB31
CONECT      CG4    3 CB3 CD11 CD21
CONECT     CD11    3 CG4  CE1  HD1
CONECT     CD21    3 CG4  CE2 HD24
CONECT      CE1    3CD11  CZ1  HE1
CONECT      CE2    3CD21  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ
CONECT      N4     3 C3   CA4  H4
CONECT      CA4    4 N4   C4   CB4  HA4
CONECT      C4     3 CA4  O3   N5
CONECT      O3     1 C4
CONECT      CB4    4 CA4  CG5 HB23 HB32
CONECT      CG5    4 CB4  CD3 HG24 HG31
CONECT      CD3    3 CG5  OE1  OE2
CONECT      OE1    1 CD3
CONECT      OE2    2 CD3 HE21
CONECT      N5     3 C4   CA5  H5
CONECT      CA5    4 N5   C5   CB5  HA5
CONECT      C5     3 CA5  O4   N6
CONECT      O4     1 C5
CONECT      CB5    4 CA5 HB11 HB24 HB33
CONECT      N6     3 C5   CA6  H6
CONECT      CA6    4 N6   C6   CB6  HA6
CONECT      C6     3 CA6  O5   N7
CONECT      O5     1 C6
CONECT      CB6    4 CA6  CG6 HB25 HB34
CONECT      CG6    4 CB6  CD4 HG25 HG32
CONECT      CD4    4 CG6  CE  HD25 HD31
CONECT      CE     4 CD4 HE11 HE22  HE3
CONECT      N7     3 C6   HN1 HN21
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HC1    1 C2
CONECT      HC2    1 C2
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HG     1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB22    1 CB3
CONECT     HB31    1 CB3
CONECT      HD1    1CD11
CONECT     HD24    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ1
CONECT      H4     1 N4
CONECT      HA4    1 CA4
CONECT     HB23    1 CB4
CONECT     HB32    1 CB4
CONECT     HG24    1 CG5
CONECT     HG31    1 CG5
CONECT     HE21    1 OE2
CONECT      H5     1 N5
CONECT      HA5    1 CA5
CONECT     HB11    1 CB5
CONECT     HB24    1 CB5
CONECT     HB33    1 CB5
CONECT      H6     1 N6
CONECT      HA6    1 CA6
CONECT     HB25    1 CB6
CONECT     HB34    1 CB6
CONECT     HG25    1 CG6
CONECT     HG32    1 CG6
CONECT     HD25    1 CD4
CONECT     HD31    1 CD4
CONECT     HE11    1 CE
CONECT     HE22    1 CE
CONECT      HE3    1 CE
CONECT      HN1    1 N7
CONECT     HN21    1 N7
END   
HET    0Q4            129
HETSYN     0Q4 Inhibitor analogues of CA-p2
HETNAM     0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-val
HETNAM   2 0Q4 yl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutam
HETNAM   3 0Q4 yl-L-alanyl-L-norleucinamide
FORMUL      0Q4    C40 H70 N11 O8 1+

RESIDUE   0Q5     91
CONECT      O4     1 C27
CONECT      C27    3 O4   N3   C
CONECT      N3     3 C27  C36  C28
CONECT      C36    4 N3   C35  H1   H2
CONECT      C35    4 C36  C30  H3   H4
CONECT      C30    3 C35  C31  C29
CONECT      C31    3 C30  C32  H5
CONECT      C32    3 C31  C33  H6
CONECT      C33    3 C32  C34  H7
CONECT      C34    3 C33  C29  H8
CONECT      C29    3 C30  C34  C28
CONECT      C28    4 N3   C29  H9   H10
CONECT      C      3 C27  C5   C1
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   C9   N1
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    4 C10  C12  H15  H16
CONECT      C12    4 C11  H17  H18  H19
CONECT      N1     3 C8   C13  N
CONECT      C13    3 N1   C18  C14
CONECT      C18    3 C13  C17  H20
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C17  C15  H22
CONECT      C15    3 C16  C14  H23
CONECT      C14    3 C13  C15  H24
CONECT      N      2 N1   C7
CONECT      C7     3 C6   N    C19
CONECT      C19    4 C7   O    H25  H26
CONECT      O      2 C19  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     3 C3   C1   C20
CONECT      C1     3 C    C2   H30
CONECT      C20    3 C2   O1   N2
CONECT      O1     1 C20
CONECT      N2     3 C20  S    H31
CONECT      S      4 N2   O2   O3   C21
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C21    4 S    C22  H32  H33
CONECT      C22    4 C21  SI1  H34  H35
CONECT      SI1    4 C22  C26  C25  C24
CONECT      C26    4 SI1  H36  H37  H38
CONECT      C25    4 SI1  H39  H40  H41
CONECT      C24    4 SI1  H42  H43  H44
CONECT      H1     1 C36
CONECT      H2     1 C36
CONECT      H3     1 C35
CONECT      H4     1 C35
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C33
CONECT      H8     1 C34
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 C14
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 O
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C1
CONECT      H31    1 N2
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C24
END   
HET    0Q5             91
HETNAM     0Q5 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-
HETNAM   2 0Q5 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trim
HETNAM   3 0Q5 ethylsilyl)ethyl]sulfonyl}benzamide
FORMUL      0Q5    C36 H44 N4 O5 S1 Si1

RESIDUE   0QA     28
CONECT      O2     1 N3
CONECT      N3     2 O2   N2
CONECT      N2     3 N3   C10  C9
CONECT      C10    4 N2   H1   H2   H3
CONECT      C9     4 N2   C8   H4   H5
CONECT      C8     4 C9   C7   H6   H7
CONECT      C7     4 C8   C6   H8   H9
CONECT      C6     3 C7   O1   C5
CONECT      O1     1 C6
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   N1   H12
CONECT      N1     2 C3   C4
CONECT      C4     3 C5   N1   H13
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    0QA             28
HETNAM     0QA 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
FORMUL      0QA    C10 H13 N3 O2

RESIDUE   0QB    102
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    CA
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      N1     3 C3   CA   CB
CONECT      C3     3 N1   O1   CN
CONECT      O1     1 C3
CONECT      CA     4 C    N1   HA2  HA3
CONECT      CB     4 N1   CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 O2   CA1  N2
CONECT      O2     1 C4
CONECT      CA1    4 C4   CN   CB1  HA
CONECT      CN     4 C3   CA1  HN2  HN3
CONECT      CB1    4 CA1  CG1  HB1  HB2
CONECT      CG1    3 CB1 CD21  ND1
CONECT     CD21    3 CG1  SE2 HD21
CONECT      SE2    2CD21 CE11
CONECT     CE11    3 SE2  ND1  NZ
CONECT      ND1    2 CG1 CE11
CONECT      NZ     3CE11 HNZ1 HNZ2
CONECT      C11    4 C21  O11  C32 H121
CONECT      C21    4 C11  C31  N2   H2
CONECT      C31    4 C21  C1'  H31  H32
CONECT      C1'    4 C31  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C4   C21 HN22
CONECT      O11    2 C11  HO1
CONECT      N11    3 C22  C5   CM1
CONECT      C22    3 N11  O21  C32
CONECT      O21    1 C22
CONECT      C32    4 C11  C22  C41 H321
CONECT      C41    4 C32  C5   H41  H42
CONECT      C5     4 N11  C41  CM2  CM3
CONECT      CM1    4 N11 HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA     1 CA1
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT     HD21    1CD21
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT     H121    1 C11
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN22    1 N2
CONECT      HO1    1 O11
CONECT     H321    1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    0QB            102
HETSYN     0QB P2-P3 butanediamide renin inhibitor (3)
HETNAM     0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)
HETNAM   2 0QB -1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl
HETNAM   3 0QB -2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-
HETNAM   4 0QB oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
FORMUL      0QB    C36 H54 N6 O5 S1

RESIDUE   0QE      5
CONECT      C1     4 CL1  H    HA   HB
CONECT      CL1    1 C1
CONECT      H      1 C1
CONECT      HA     1 C1
CONECT      HB     1 C1
END   
HET    0QE              5
HETSYN     0QE Chloro Methyl group
HETNAM     0QE chloromethane
FORMUL      0QE    C1 H3 Cl1

RESIDUE   0QF     96
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   S
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S      4 N4   O1S  O2S  N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   S1   HA1
CONECT      C1     3 CA1  O2   N2
CONECT      O2     1 C1
CONECT      S1     2 CA1  C11
CONECT      C11    4 S1   C21  H11  H12
CONECT      C21    4 C11 H211 H221  H23
CONECT      C12    4 N2   C22  C7'  H13
CONECT      N2     3 C1   C12  HN1
CONECT      C22    4 C12  O21  C31  H2
CONECT      O21    2 C22  HO2
CONECT      C31    4 C22  O3   C4   H3
CONECT      O3     2 C31  HO3
CONECT      C4     4 C31  C51  H41  H42
CONECT      C51    4 C4   C61  C7   H5
CONECT      C61    4 C51 H611 H621  H63
CONECT      C7     4 C51  H71  H72  H73
CONECT      C7'    4 C12  C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H23    1 C21
CONECT      H13    1 C12
CONECT      HN1    1 N2
CONECT      H2     1 C22
CONECT      HO2    1 O21
CONECT      H3     1 C31
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C51
CONECT     H611    1 C61
CONECT     H621    1 C61
CONECT      H63    1 C61
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    0QF             96
HETSYN     0QF PD-133,450
HETNAM     0QF N-[(1R)-2-{[(1R,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydro
HETNAM   2 0QF xy-5-methylhexyl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-N
HETNAM   3 0QF alpha-(morpholin-4-ylsulfonyl)-D-phenylalaninamide
FORMUL      0QF    C31 H52 N4 O7 S2

RESIDUE   0QG     55
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C1   CA2  H1
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG11 CG21  HB
CONECT     CG11    4 CB2  CD1 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT      CD1    4CG11 HD11 HD12 HD13
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    0QG             55
HETNAM     0QG 3-methyl-L-valyl-L-prolyl-L-isoleucine
FORMUL      0QG    C17 H31 N3 O4

RESIDUE   0QH     73
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N2
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     4 N2   C3   C1M  CA2
CONECT      N2     3 C    N1  HN22
CONECT      C3     4 N1   C11  H1   H2A
CONECT      C11    3 C3   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      CA2    4 N1   CA1 HA21 HA22
CONECT      CA1    3 CA2  O2   N11
CONECT      O2     1 CA1
CONECT      C12    3 N11  C22  C61
CONECT      N11    3 CA1  C12 HN12
CONECT      C22    3 C12  C32  H21
CONECT      C32    3 C22  C41  H31
CONECT      C41    3 C32  C51  C1'
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C12  C51  H61
CONECT      C1'    4 C41  C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN22    1 N2
CONECT      H1     1 C3
CONECT      H2A    1 C3
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HN12    1 N11
CONECT      H21    1 C22
CONECT      H31    1 C32
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0QH             73
HETNAM     0QH (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]a
HETNAM   2 0QH mino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)
HETNAM   3 0QH amino]pentanoyl}diazanium
FORMUL      0QH    C27 H36 F3 N4 O3 1+

RESIDUE   0QI     48
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   CH   C3   H2
CONECT      CH     4 C2   S    HH1  HH2
CONECT      S      2 CH   HS
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CM   C5   H4
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C5     4 C4   H51  H52  H53
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C6
CONECT      OXT    2 C    HXT
CONECT      C6     4 OH   HC1  HC2  HC3
CONECT      H2     1 C2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HS     1 S
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      HC1    1 C6
CONECT      HC2    1 C6
CONECT      HC3    1 C6
END   
HET    0QI             48
HETNAM     0QI O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-
HETNAM   2 0QI L-tyrosine
FORMUL      0QI    C17 H25 N1 O4 S1

RESIDUE   0QJ     73
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      CBA    4 CAZ  H3   H4   H5
CONECT      CAZ    4 CBA  CBB  CBC  CAY
CONECT      CBB    4 CAZ  H6   H7   H8
CONECT      CBC    4 CAZ  H9   H10  H11
CONECT      CAY    3 CAZ  CBD  CAX
CONECT      CBD    3 CAY  CBE  H12
CONECT      CBE    3 CBD  CAV  H13
CONECT      CAX    3 CAY  CAW  H14
CONECT      CAW    3 CAX  CAV  H15
CONECT      CAV    3 CBE  CAW  NAU
CONECT      NAU    3 CAV  CAT  H16
CONECT      CAT    3 NAU  OBF  NAS
CONECT      OBF    1 CAT
CONECT      NAS    3 CAT  CAR  H17
CONECT      CAR    4 NAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  NAN  H22  H23
CONECT      NAN    3 CAP  CAO  CAM
CONECT      CAO    4 NAN  H25  H26  H27
CONECT      CAM    4 NAN  CAL  H28  H29
CONECT      CAL    4 CAM  OBG  CAJ  H30
CONECT      OBG    2 CAL  CAG
CONECT      CAJ    4 CAL  OAK  CAH  H31
CONECT      OAK    2 CAJ  H32
CONECT      CAH    4 CAJ  OAI  CAG  H33
CONECT      OAI    2 CAH  H34
CONECT      CAG    4 OBG  CAH  N9   H35
CONECT      N9     3 C4   C8   CAG
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H36  H37
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 CBB
CONECT      H7     1 CBB
CONECT      H8     1 CBB
CONECT      H9     1 CBC
CONECT      H10    1 CBC
CONECT      H11    1 CBC
CONECT      H12    1 CBD
CONECT      H13    1 CBE
CONECT      H14    1 CAX
CONECT      H15    1 CAW
CONECT      H16    1 NAU
CONECT      H17    1 NAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAO
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAJ
CONECT      H32    1 OAK
CONECT      H33    1 CAH
CONECT      H34    1 OAI
CONECT      H35    1 CAG
CONECT      H36    1 N6
CONECT      H37    1 N6
END   
HET    0QJ             73
HETNAM     0QJ 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(me
HETNAM   2 0QJ thyl)amino]-5'-deoxyadenosine
FORMUL      0QJ    C25 H36 N8 O4

RESIDUE   0QK     80
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   NAG  N3
CONECT      C5     3 C4   C6   CAI
CONECT      C6     3 C5   N1   NAJ
CONECT      CBI    4 CBH  H2   H3   H4
CONECT      CBH    4 CBI  CBJ  CBK  CBE
CONECT      CBJ    4 CBH  H5   H6   H7
CONECT      CBK    4 CBH  H8   H9   H10
CONECT      CBE    3 CBH  CBF  CBD
CONECT      CBF    3 CBE  CBG  H11
CONECT      CBG    3 CBF  CBB  H12
CONECT      CBD    3 CBE  CBC  H13
CONECT      CBC    3 CBD  CBB  H14
CONECT      CBB    3 CBG  CBC  NAZ
CONECT      NAZ    3 CBB  CAY  H15
CONECT      CAY    3 NAZ  OBA  NAX
CONECT      OBA    1 CAY
CONECT      NAX    3 CAY  CAW  H16
CONECT      CAW    4 NAX  CAV  H17  H18
CONECT      CAV    4 CAW  CAT  H19  H20
CONECT      CAT    4 CAV  NAS  H21  H22
CONECT      NAS    3 CAT  CAU  CAR
CONECT      CAU    4 NAS  CBM  CBL  H24
CONECT      CBM    4 CAU  H25  H26  H27
CONECT      CBL    4 CAU  H28  H29  H30
CONECT      CAR    4 NAS  CAN  H31  H32
CONECT      CAN    4 CAR  OAO  CAM  H33
CONECT      OAO    2 CAN  CAK
CONECT      CAM    4 CAN  OAQ  CAL  H34
CONECT      OAQ    2 CAM  H35
CONECT      CAL    4 CAM  OAP  CAK  H36
CONECT      OAP    2 CAL  H37
CONECT      CAK    4 OAO  CAL  NAG  H38
CONECT      NAG    3 C4   CAK  CAH
CONECT      CAH    3 NAG  CAI  H39
CONECT      CAI    3 C5   CAH  H40
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      NAJ    3 C6   H41  H42
CONECT      H1     1 C2
CONECT      H2     1 CBI
CONECT      H3     1 CBI
CONECT      H4     1 CBI
CONECT      H5     1 CBJ
CONECT      H6     1 CBJ
CONECT      H7     1 CBJ
CONECT      H8     1 CBK
CONECT      H9     1 CBK
CONECT      H10    1 CBK
CONECT      H11    1 CBF
CONECT      H12    1 CBG
CONECT      H13    1 CBD
CONECT      H14    1 CBC
CONECT      H15    1 NAZ
CONECT      H16    1 NAX
CONECT      H17    1 CAW
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAV
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H24    1 CAU
CONECT      H25    1 CBM
CONECT      H26    1 CBM
CONECT      H27    1 CBM
CONECT      H28    1 CBL
CONECT      H29    1 CBL
CONECT      H30    1 CBL
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAN
CONECT      H34    1 CAM
CONECT      H35    1 OAQ
CONECT      H36    1 CAL
CONECT      H37    1 OAP
CONECT      H38    1 CAK
CONECT      H39    1 CAH
CONECT      H40    1 CAI
CONECT      H41    1 NAJ
CONECT      H42    1 NAJ
END   
HET    0QK             80
HETNAM     0QK 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(
HETNAM   2 0QK propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyr
HETNAM   3 0QK rolo[2,3-d]pyrimidin-4-amine
FORMUL      0QK    C28 H41 N7 O4

RESIDUE   0QL     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   H5   H6
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H7   H8
CONECT      C2     4 C1   N3   H9   H10
CONECT      N3     3 C2   H11  H12
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      HXT    1 OXT
END   
HET    0QL             23
HETSYN     0QL CYS-MTSEA
HETNAM     0QL 3-[(2-aminoethyl)disulfanyl]-L-alanine
FORMUL      0QL    C5 H12 N2 O2 S2

RESIDUE   0QN     48
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1  HB2  HB3
CONECT      N2     3 C3   C11  HN2
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0QN             48
HETNAM     0QN N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)pheny
HETNAM   2 0QN l]-L-alaninamide
FORMUL      0QN    C17 H19 F6 N3 O3

RESIDUE   0QR     28
CONECT      CAD    3 CAE  CAC  H1
CONECT      CAE    3 CAD  CAF  H2
CONECT      CAF    3 CAE  FAG  CAH
CONECT      FAG    1 CAF
CONECT      CAH    3 CAF  CAI  H3
CONECT      CAI    3 CAH  CAC  H4
CONECT      CAC    3 CAD  CAI  SAB
CONECT      SAB    4 CAC  OAA  OAR  NA2
CONECT      OAA    1 SAB
CONECT      OAR    1 SAB
CONECT      NA2    3 SAB  CAK  H5
CONECT      CAK    3 NA2  NA3  CAQ
CONECT      NA3    2 CAK  CAM
CONECT      CAQ    3 CAK  CAP  H6
CONECT      CAP    3 CAQ  CAO  H7
CONECT      CAO    3 CAP  CAM  H8
CONECT      CAM    3 NA3  CAO  NA1
CONECT      NA1    3 CAM  H9   H10
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 NA2
CONECT      H6     1 CAQ
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H9     1 NA1
CONECT      H10    1 NA1
END   
HET    0QR             28
HETNAM     0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide
FORMUL      0QR    C11 H10 F1 N3 O2 S1

RESIDUE   0QS    110
CONECT      S      4 O1S  O2S  C    N3
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C      4 S    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      N3     3 S    CA   HM2
CONECT      CA     4 N3   CB   C4   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C4     3 CA   O    N
CONECT      O      1 C4
CONECT      N      3 C4   CA1  H
CONECT      CA1    4 N    C5   CB1  HA1
CONECT      C5     3 CA1  O1   N1
CONECT      O1     1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  ND1 CD21
CONECT      ND1    3 CG1 CE11 HD11
CONECT     CD21    3 CG1  NE2 HD21
CONECT     CE11    3 ND1  NE2 HE11
CONECT      NE2    3CD21 CE11 HE21
CONECT      N1     3 C5   CA2  H1
CONECT      CA2    4 N1   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2 CD11 CD22  HG
CONECT     CD11    4 CG2 CE12 HD12 HD13
CONECT     CD22    4 CG2 CE21 HD23 HD22
CONECT     CE12    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD22  CZ1 HE23 HE22
CONECT      CZ1    4CE12 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH1  OH2  CM1
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM1    4 CH   F1   F2   C6
CONECT      F1     1 CM1
CONECT      F2     1 CM1
CONECT      C6     3 CM1  O2   N2'
CONECT      O2     1 C6
CONECT      O11    2 C21  C61
CONECT      C21    4 O11  C31 H211 H221
CONECT      C31    4 C21  N4  H311 H321
CONECT      N4     3 C31  C51  C1'
CONECT      C51    4 N4   C61  H51  H52
CONECT      C61    4 O11  C51  H61  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C6   C2' HN21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HM2    1 N3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1 ND1
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1 NE2
CONECT      H1     1 N1
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD22
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE13    1CE12
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
END   
HET    0QS            110
HETSYN     0QS PD-135,040
HETNAM     0QS N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-
HETNAM   2 0QS {(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4
HETNAM   3 0QS -[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imida
HETNAM   4 0QS zol-3-ium-4-yl)-L-alaninamide
FORMUL      0QS    C36 H56 F2 N7 O8 S1 1+

RESIDUE   0QV     34
CONECT      CAJ    4 CAH  NAR  H1   H2
CONECT      CAH    4 CAJ  CAQ  H3   H4
CONECT      CAQ    4 CAH  OAA  CAI  H5
CONECT      OAA    2 CAQ  H6
CONECT      CAI    4 CAQ  CAK  H7   H8
CONECT      CAK    4 CAI  NAR  H9   H10
CONECT      NAR    3 CAJ  CAK  CAM
CONECT      CAM    3 NAR  SAB  CAN
CONECT      SAB    1 CAM
CONECT      CAN    3 CAM  CAP  CAG
CONECT      CAP    3 CAN  CAF  CAO
CONECT      CAF    3 CAP  CAD  H11
CONECT      CAD    3 CAF  CAC  H12
CONECT      CAC    3 CAD  CAE  H13
CONECT      CAE    3 CAC  CAO  H14
CONECT      CAO    3 CAP  CAE  NAL
CONECT      NAL    3 CAO  CAG  H15
CONECT      CAG    3 CAN  NAL  H16
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAQ
CONECT      H6     1 OAA
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAF
CONECT      H12    1 CAD
CONECT      H13    1 CAC
CONECT      H14    1 CAE
CONECT      H15    1 NAL
CONECT      H16    1 CAG
END   
HET    0QV             34
HETNAM     0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
FORMUL      0QV    C14 H16 N2 O1 S1

RESIDUE   0QW     27
CONECT      C8     4 C9   N1   H1   H2
CONECT      C9     4 C8   C10  H3   H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  N1   H7   H8
CONECT      N1     3 C8   C11  C7
CONECT      C7     3 N1   S1   C6
CONECT      S1     1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H13
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C5
CONECT      H10    1 C4
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 O1
END   
HET    0QW             27
HETNAM     0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
FORMUL      0QW    C11 H13 N1 O1 S1

RESIDUE   0QX     31
CONECT      CAS    3 CAE  CAQ  CAN
CONECT      CAE    3 CAS  CAB  H1
CONECT      CAB    3 CAE  CAA  H2
CONECT      CAA    3 CAB  CAD  H3
CONECT      CAD    3 CAA  CAQ  H4
CONECT      CAQ    3 CAS  CAD  NAL
CONECT      NAL    3 CAQ  CAH  H5
CONECT      CAH    3 NAL  CAN  H6
CONECT      CAN    3 CAS  CAH  CAI
CONECT      CAI    4 CAN  CAO  H7   H8
CONECT      CAO    3 CAI  NAM  NAK
CONECT      NAM    3 CAO  CAR  H9
CONECT      CAR    3 NAM  CAF  CAP
CONECT      CAF    3 CAR  CAC  H10
CONECT      CAC    3 CAF  NAJ  H11
CONECT      NAJ    2 CAC  CAG
CONECT      CAG    3 NAJ  CAP  H12
CONECT      CAP    3 CAR  CAG  NAK
CONECT      NAK    2 CAO  CAP
CONECT      H1     1 CAE
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 NAL
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 NAM
CONECT      H10    1 CAF
CONECT      H11    1 CAC
CONECT      H12    1 CAG
END   
HET    0QX             31
HETNAM     0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
FORMUL      0QX    C15 H12 N4

RESIDUE   0QY     48
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N08
CONECT      C03    4 C02  N04  C07  H1
CONECT      N04    3 C03  C05  H2
CONECT      C05    4 N04  C06  H4   H5
CONECT      C06    4 C05  C07  H6   H7
CONECT      C07    4 C03  C06  H8   H9
CONECT      N08    3 C02  C09  H10
CONECT      C09    3 N08  C10  C12
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C14  H12
CONECT      C12    3 C09  C13  H13
CONECT      C13    3 C12  C14  N27
CONECT      C14    3 C11  C13  N15
CONECT      N15    3 C14  C16  H14
CONECT      C16    3 N15  C17  N27
CONECT      C17    4 C16  C18  H15  H16
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  N20  H17
CONECT      N20    3 C19  C21  H18
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C18  C21  C25
CONECT      N27    2 C13  C16
CONECT      H1     1 C03
CONECT      H2     1 N04
CONECT      H4     1 C05
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C06
CONECT      H8     1 C07
CONECT      H9     1 C07
CONECT      H10    1 N08
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
END   
HET    0QY             48
HETNAM     0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prol
HETNAM   2 0QY inamide
FORMUL      0QY    C21 H21 N5 O1

RESIDUE   0R0     14
CONECT      NAA    1 CAC
CONECT      CAC    2 NAA  CAI
CONECT      CAI    3 CAC  CAG  CAH
CONECT      CAG    3 CAI  CAE  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAI  CAF  OAB
CONECT      OAB    2 CAH  H5
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 OAB
END   
HET    0R0             14
HETSYN     0R0 2-Cyanophenol
HETNAM     0R0 2-hydroxybenzonitrile
FORMUL      0R0    C7 H5 N1 O1

RESIDUE   0R1     14
CONECT      CAI    3 CAD  CAH  OAG
CONECT      CAD    3 CAI  CAB  H1
CONECT      CAB    3 CAD  CAA  H2
CONECT      CAA    3 CAB  CAC  H3
CONECT      CAC    3 CAA  CAH  H4
CONECT      CAH    3 CAI  CAC  CAE
CONECT      CAE    3 CAH  NAF  H5
CONECT      NAF    2 CAE  OAG
CONECT      OAG    2 CAI  NAF
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAE
END   
HET    0R1             14
HETNAM     0R1 1,2-benzisoxazole
FORMUL      0R1    C7 H5 N1 O1

RESIDUE   0R2     66
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C16  H5
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   C10  H6
CONECT      C9     3 C8   O4   O5
CONECT      O4     1 C9
CONECT      C11    3 N1   O1   C12
CONECT      O1     1 C11
CONECT      C12    4 C11  C13  C15  H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    3 C13  O2   O3
CONECT      O2     2 C14  H10
CONECT      O3     1 C14
CONECT      C15    4 C12  C16  H11  H12
CONECT      C16    4 C7   C15  C17  H13
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C17  C21  H17
CONECT      C10    4 C8   C23  H18  H19
CONECT      C23    4 C10  H20  H21  H22
CONECT      O5     2 C9   C24
CONECT      C24    4 O5   C25  C26  C27
CONECT      C25    4 C24  H23  H24  H25
CONECT      C26    4 C24  H26  H27  H28
CONECT      C27    4 C24  H29  H30  H31
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 O2
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
END   
HET    0R2             66
HETNAM     0R2 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3
HETNAM   2 0R2 -chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]a
HETNAM   3 0R2 cetic acid
FORMUL      0R2    C27 H31 Cl2 N1 O5

RESIDUE   0R3     61
CONECT      C17    3 C16  C6   H1
CONECT      C16    3 C17  CL2  C15
CONECT      CL2    1 C16
CONECT      C15    3 C16  C14  H2
CONECT      C14    3 C15  C13  H3
CONECT      C13    3 C14  C6   H4
CONECT      C6     3 C17  C13  C2
CONECT      C2     4 C6   C3   C1   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C23  C24  C5
CONECT      C23    4 C4   C25  H8   H9
CONECT      C25    3 C23  O3   O2
CONECT      O3     1 C25
CONECT      O2     2 C25  H10
CONECT      C24    4 C4   H11  H12  H13
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C18  C1
CONECT      C18    4 N1   C19  C20  H14
CONECT      C19    4 C18  C22  H15  H16
CONECT      C22    4 C19  H17  H18  H19
CONECT      C20    4 C18  O4   C21  H20
CONECT      O4     2 C20  H21
CONECT      C21    4 C20  H22  H23  H24
CONECT      C1     4 C2   N1   C7   H25
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H26
CONECT      C9     3 C8   C10  H27
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H28
CONECT      C12    3 C7   C11  H29
CONECT      H1     1 C17
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 O2
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 O4
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C1
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 C11
CONECT      H29    1 C12
END   
HET    0R3             61
HETNAM     0R3 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2
HETNAM   2 0R3 S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-y
HETNAM   3 0R3 l}acetic acid
FORMUL      0R3    C25 H29 Cl2 N1 O4

RESIDUE   0R4     69
CONECT      O1     1 C21
CONECT      C21    3 O1   C22  N5
CONECT      C22    4 C21  H1   H2   H3
CONECT      N5     3 C21  C17  H4
CONECT      C17    3 N5   C18  C16
CONECT      C18    3 C17  C19  H5
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C15  H7
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C20  C16  C3
CONECT      C3     3 C15  C2   N1
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C4   H10
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C4   N3
CONECT      C4     3 C1   C5   N2
CONECT      N2     2 C4   C6
CONECT      C6     3 N2   C23  N3
CONECT      C23    3 C6   C24  C27
CONECT      C24    3 C23  N7   N6
CONECT      N7     3 C24  H11  H12
CONECT      N6     2 C24  C25
CONECT      C25    3 N6   C26  H13
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C23  C26  H15
CONECT      N3     3 C5   C6   C7
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C12    3 C7   C11  H18
CONECT      C11    3 C12  C10  H19
CONECT      C10    3 C9   C11  C13
CONECT      C13    4 C10  N4   H20  H21
CONECT      N4     3 C13  C14  H22
CONECT      C14    3 N4   O2   C28
CONECT      O2     1 C14
CONECT      C28    3 C14  C33  C29
CONECT      C33    3 C28  C32  H23
CONECT      C29    3 C28  C30  H24
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C33  C31  F1
CONECT      F1     1 C32
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 N5
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C16
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 N7
CONECT      H12    1 N7
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N4
CONECT      H23    1 C33
CONECT      H24    1 C29
CONECT      H25    1 C30
CONECT      H26    1 C31
END   
HET    0R4             69
HETNAM     0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)
HETNAM   2 0R4 -3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamid
HETNAM   3 0R4 e
FORMUL      0R4    C33 H26 F1 N7 O2

RESIDUE   0R5     57
CONECT      O2G    2 PG   H1
CONECT      PG     4 O2G  O1G  O3G  O3B
CONECT      O1G    2 PG   H2
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H3
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H12
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H13
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H14
CONECT      C5     3 C4   C6   C5M
CONECT      C5M    2 C5   C30
CONECT      C30    2 C5M  C31
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H15
CONECT      C35    3 C36  C34  H16
CONECT      C34    3 C35  C37  C33
CONECT      C37    2 C34  C38
CONECT      C38    2 C37  H17
CONECT      C33    3 C34  C32  H18
CONECT      C32    3 C31  C33  H19
CONECT      H1     1 O2G
CONECT      H2     1 O1G
CONECT      H3     1 O1B
CONECT      H4     1 O2A
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 N3
CONECT      H14    1 C6
CONECT      H15    1 C36
CONECT      H16    1 C35
CONECT      H17    1 C38
CONECT      H18    1 C33
CONECT      H19    1 C32
END   
HET    0R5             57
HETNAM     0R5 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrah
HETNAM   2 0R5 ydrogen triphosphate)
FORMUL      0R5    C19 H19 N2 O14 P3

RESIDUE   0R6     58
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C29  C6
CONECT      C29    2 C5   C30
CONECT      C30    2 C29  C31
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H3
CONECT      C35    3 C36  C34  H4
CONECT      C34    3 C35  C37  C33
CONECT      C37    2 C34  C38
CONECT      C38    2 C37  H5
CONECT      C33    3 C34  C32  H6
CONECT      C32    3 C31  C33  H7
CONECT      C6     3 C5   N1   H8
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H9
CONECT      C2'    4 C1'  C3'  H10  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H17
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H18
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O1G  O2G
CONECT      O3G    2 PG   H19
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H20
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C36
CONECT      H4     1 C35
CONECT      H5     1 C38
CONECT      H6     1 C33
CONECT      H7     1 C32
CONECT      H8     1 C6
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 O2A
xxCONECT      H18    1 O2B
xxCONECT      H19    1 O3G
xxCONECT      H20    1 O2G
END   
HET    0R6             58
HETNAM     0R6 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetra
HETNAM   2 0R6 hydrogen triphosphate)
FORMUL      0R6    C19 H20 N3 O13 P3

RESIDUE   0R7     57
CONECT      O5'    2 P1   C5'
CONECT      P1     4 O5'  O1   O10  O11
CONECT      O1     2 P1   P2
CONECT      P2     4 O1   O3   O8   O9
CONECT      O3     2 P2   P3
CONECT      P3     4 O3   O5   O6   O7
CONECT      O5     2 P3   H1
CONECT      O6     2 P3   H2
CONECT      O7     1 P3
CONECT      O8     2 P2   H3
CONECT      O9     1 P2
CONECT      O10    2 P1   H4
CONECT      O11    1 P1
CONECT      C1'    4 N1   O4'  C2'  H5
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     2 C5   C3
CONECT      C3     2 C1   C01
CONECT      N2     2 C4   C2
CONECT      C4     3 C5   N2   N3
CONECT      C2     3 N1   N2   O2
CONECT      O2     1 C2
CONECT      N3     3 C4   H7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C3'    4 C4'  C2'  H10  H11
CONECT      C2'    4 C1'  C3'  H12  H13
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C01    3 C3   C02  C
CONECT      C02    3 C01  C03  H16
CONECT      C03    3 C02  C04  H17
CONECT      C04    3 C03  C05  C7
CONECT      C05    3 C04  C    H18
CONECT      C      3 C01  C05  H19
CONECT      C7     2 C04  C8
CONECT      C8     2 C7   H20
CONECT      H1     1 O5
CONECT      H2     1 O6
CONECT      H3     1 O8
CONECT      H4     1 O10
CONECT      H5     1 C1'
CONECT      H6     1 C6
CONECT      H7     1 N3
CONECT      H8     1 N3
CONECT      H9     1 C4'
CONECT      H10    1 C3'
CONECT      H11    1 C3'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C02
CONECT      H17    1 C03
CONECT      H18    1 C05
CONECT      H19    1 C
CONECT      H20    1 C8
END   
HET    0R7             57
HETNAM     0R7 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2-
HETNAM   2 0R7 oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidan
HETNAM   3 0R7 yl-phosphoryl] phosphono hydrogen phosphate
FORMUL      0R7    C19 H20 N3 O12 P3

RESIDUE   0R8     47
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     2 C5   C3
CONECT      C3     2 C1   C01
CONECT      N3     2 C4   C2
CONECT      C4     3 C5   N3   N4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H7
CONECT      C3'    4 C4'  C2'  H3' H3''
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C01    3 C3   C02  C
CONECT      C02    3 C01  C03  H14
CONECT      C03    3 C02  C04  H15
CONECT      C04    3 C03  C05  C7
CONECT      C05    3 C04  C    H16
CONECT      C      3 C01  C05  H17
CONECT      C7     2 C04  C8
CONECT      C8     2 C7   H18
xxCONECT     HOP2    1 OP2
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H7     1 C4'
CONECT      H3'    1 C3'
CONECT     H3''    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H14    1 C02
CONECT      H15    1 C03
CONECT      H16    1 C05
CONECT      H17    1 C
CONECT      H18    1 C8
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    0R8             47
HETNAM     0R8 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxop
HETNAM   2 0R8 yrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydroge
HETNAM   3 0R8 n phosphate
FORMUL      0R8    C19 H18 N3 O6 P1

RESIDUE   0R9     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      N3     3 C2   C4   H6
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   N14
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  N24
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  N12  H8
CONECT      N12    2 C11  C13
CONECT      C13    3 C8   N12  N14
CONECT      N14    3 C6   C13  H9
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  H11
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H12
CONECT      C21    3 C17  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H13
CONECT      N24    3 C9   C25  N28
CONECT      C25    3 N24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  N28  C29
CONECT      N28    2 N24  C27
CONECT      C29    4 C27  F30  F31  F32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      F32    1 C29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C11
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 O23
CONECT      H14    1 C25
CONECT      H15    1 C26
END   
HET    0R9             47
HETNAM     0R9 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol
HETNAM   2 0R9 -1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxy
HETNAM   3 0R9 lic acid
FORMUL      0R9    C20 H15 F3 N6 O3

RESIDUE   0RA     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  N1   H7
CONECT      N1     3 C11  C12  H8
CONECT      C12    3 C9   N1   N2
CONECT      N2     2 C12  C13
CONECT      C13    3 C7   N2   H9
CONECT      C14    4 C3   C15  H10  H11
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    3 C15  O1   O2
CONECT      O1     1 C16
CONECT      O2     2 C16  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N1
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O2
END   
HET    0RA             34
HETNAM     0RA 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic ac
HETNAM   2 0RA id
FORMUL      0RA    C16 H14 N2 O2

RESIDUE   0RB     30
CONECT      C1     3 N2   N3   N1
CONECT      C2     3 C3   O1   N2
CONECT      C3     3 C2   C4   N5
CONECT      C4     3 C3   N4   N3
CONECT      C5     3 C6   C7   N4
CONECT      C6     3 C5   N5   H1
CONECT      O2     1 C7
CONECT      C7     3 C5   O2   N6
CONECT      N5     2 C3   C6
CONECT      O1     1 C2
CONECT      N2     2 C1   C2
CONECT      N4     2 C4   C5
CONECT      N3     3 C1   C4   H2
CONECT      N1     3 C1   H3   H4
CONECT      N6     3 C7   C8   H5
CONECT      C8     4 N6   C9   H6   H7
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   N8   H8
CONECT      N8     2 N9   N7
CONECT      N7     2 N8   C10
CONECT      C10    3 C9   N7   H9
CONECT      H1     1 C6
CONECT      H2     1 N3
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N9
CONECT      H9     1 C10
END   
HET    0RB             30
HETNAM     0RB 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihyd
HETNAM   2 0RB ropteridine-7-carboxamide
FORMUL      0RB    C10 H9 N9 O2

RESIDUE   0RD     55
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C11  C30
CONECT      C11    3 C23  C3   H1
CONECT      C30    3 C23  C22  H2
CONECT      C22    3 C30  C18  H3
CONECT      C18    3 C22  O32  C3
CONECT      O32    2 C18  C34
CONECT      C34    4 O32  H4   H5   H6
CONECT      C3     3 C11  C18  S1
CONECT      S1     4 C3   O12  O13  N2
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      N2     3 S1   C9   C4
CONECT      C9     4 N2   C17  H7   H8
CONECT      C17    4 C9   C5   H9   H10
CONECT      C5     3 C17  C4   C10
CONECT      C4     3 N2   C5   C7
CONECT      C10    3 C5   C33  C16
CONECT      C33    4 C10  H11  H12  H13
CONECT      C16    3 C10  C8   H14
CONECT      C8     3 C16  C7   C6
CONECT      C7     3 C4   C8   H15
CONECT      C6     3 C8   O20  N14
CONECT      O20    1 C6
CONECT      N14    3 C6   C24  H16
CONECT      C24    3 N14  C28  C29
CONECT      C28    3 C24  C25  H17
CONECT      C25    3 C28  C19  H18
CONECT      C29    3 C24  C26  H19
CONECT      C26    3 C29  C19  H20
CONECT      C19    3 C25  C26  C15
CONECT      C15    3 C19  O21  O27
CONECT      O21    1 C15
CONECT      O27    2 C15  H21
CONECT      H1     1 C11
CONECT      H2     1 C30
CONECT      H3     1 C22
CONECT      H4     1 C34
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
CONECT      H14    1 C16
CONECT      H15    1 C7
CONECT      H16    1 N14
CONECT      H17    1 C28
CONECT      H18    1 C25
CONECT      H19    1 C29
CONECT      H20    1 C26
CONECT      H21    1 O27
END   
HET    0RD             55
HETNAM     0RD 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,
HETNAM   2 0RD 3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
FORMUL      0RD    C24 H21 Cl1 N2 O6 S1

RESIDUE   0RE     22
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  H2   H3
CONECT      C03    4 C02  O04  C05  H4
CONECT      O04    2 C03  H5
CONECT      C05    4 C03  C06  H6   H7
CONECT      C06    4 C05  C07  H8   H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  H12  H13  H14
CONECT      H1     1 O01
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 O04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C08
END   
HET    0RE             22
HETNAM     0RE (2S)-hexane-1,2-diol
FORMUL      0RE    C6 H14 O2

RESIDUE   0RF     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   N10
CONECT      C7     4 C4   C8   O12  H2
CONECT      C8     4 C7   C9   H3   H4
CONECT      C9     4 C5   C8   C11  H5
CONECT      N10    3 C6   C13  C17
CONECT      C11    4 C9   H6   H7   H8
CONECT      O12    2 C7   H9
CONECT      C13    4 N10  C14  H10  H11
CONECT      C14    4 C13  N15  H12  H13
CONECT      N15    3 C14  C16  C18
CONECT      C16    4 N15  C17  H14  H15
CONECT      C17    4 N10  C16  H16  H17
CONECT      C18    3 N15  C19  O20
CONECT      C19    4 C18  C21  C22  H18
CONECT      O20    1 C18
CONECT      C21    3 C19  C24  C28
CONECT      C22    4 C19  N23  H19  H20
CONECT      N23    3 C22  C29  H21
CONECT      C24    3 C21  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  CL1
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C21  C27  H26
CONECT      CL1    1 C26
CONECT      C29    4 N23  C30  C31  H27
CONECT      C30    4 C29  H28  H29  H30
CONECT      C31    4 C29  H31  H32  H33
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 O12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 N23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C31
END   
HET    0RF             64
HETNAM     0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methy
HETNAM   2 0RF l-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-
HETNAM   3 0RF 1-yl}-3-(propan-2-ylamino)propan-1-one
FORMUL      0RF    C24 H32 Cl1 N5 O2

RESIDUE   0RK     55
CONECT      CL2    1 C27
CONECT      C27    3 CL2  C14  C31
CONECT      C14    3 C27  C3   H1
CONECT      C31    3 C27  C26  H2
CONECT      C26    3 C31  C21  H3
CONECT      C21    3 C26  O33  C3
CONECT      O33    2 C21  C35
CONECT      C35    4 O33  H4   H5   H6
CONECT      C3     3 C14  C21  S1
CONECT      S1     4 C3   O16  O17  N2
CONECT      O16    1 S1
CONECT      O17    1 S1
CONECT      N2     3 S1   C12  C4
CONECT      C12    4 N2   C19  H7   H8
CONECT      C19    4 C12  C6   H9   H10
CONECT      C6     3 C19  C4   C13
CONECT      C4     3 N2   C6   C8
CONECT      C13    3 C6   C34  C18
CONECT      C34    4 C13  H11  H12  H13
CONECT      C18    3 C13  C9   H14
CONECT      C9     3 C18  C8   C7
CONECT      C8     3 C4   C9   H15
CONECT      C7     3 C9   O24  N15
CONECT      O24    1 C7
CONECT      N15    3 C7   C23  H16
CONECT      C23    3 N15  C20  C29
CONECT      C20    3 C23  C10  H17
CONECT      C10    3 C20  CL1  C5
CONECT      CL1    1 C10
CONECT      C29    3 C23  C22  H18
CONECT      C22    3 C29  C5   H19
CONECT      C5     3 C10  C22  C11
CONECT      C11    3 C5   O25  O30
CONECT      O25    2 C11  H20
CONECT      O30    1 C11
CONECT      H1     1 C14
CONECT      H2     1 C31
CONECT      H3     1 C26
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C35
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C34
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C18
CONECT      H15    1 C8
CONECT      H16    1 N15
CONECT      H17    1 C20
CONECT      H18    1 C29
CONECT      H19    1 C22
CONECT      H20    1 O25
END   
HET    0RK             55
HETNAM     0RK 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-
HETNAM   2 0RK methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic
HETNAM   3 0RK  acid
FORMUL      0RK    C24 H20 Cl2 N2 O6 S1

RESIDUE   0RM     49
CONECT      O16    1 C15
CONECT      C15    3 O16  N14  C17
CONECT      N14    3 C15  C9   H1
CONECT      C9     4 N14  C5   C7   H2
CONECT      C5     4 C9   S1   N4   H3
CONECT      S1     2 C5   C2
CONECT      C2     4 S1   C10  C6   C3
CONECT      C10    4 C2   H4   H5   H6
CONECT      C6     4 C2   H7   H8   H9
CONECT      C3     4 C2   C11  N4   H10
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H11
CONECT      N4     3 C5   C3   H12
CONECT      C7     3 C9   O8   OG
CONECT      O8     1 C7
CONECT      OG     2 C7   H14
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  O25  C19
CONECT      O25    2 C18  C26
CONECT      C26    4 O25  H15  H16  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H21  H22  H23
CONECT      H1     1 N14
CONECT      H2     1 C9
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C3
CONECT      H11    1 O13
CONECT      H12    1 N4
CONECT      H14    1 OG
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    0RM             49
HETSYN     0RM METHICILLIN, hydroxylated form
HETNAM     0RM (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]meth
HETNAM   2 0RM yl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      0RM    C17 H22 N2 O7 S1

RESIDUE   0RN     26
CONECT      CG2    4 CB   H1   H2   H3
CONECT      CB     4 CG2  CG1  SAO  CA
CONECT      CG1    4 CB   H4   H5   H6
CONECT      SAO    4 CB   OAE  OAF  CAK
CONECT      OAE    1 SAO
CONECT      OAF    1 SAO
CONECT      CAK    4 SAO  CAH  N    H7
CONECT      CAH    4 CAK  CAJ  H8   H9
CONECT      CAJ    3 CAH  OAD  N
CONECT      OAD    1 CAJ
CONECT      N      3 CAK  CAJ  CA
CONECT      CA     4 CB   N    C    H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      H1     1 CG2
CONECT      H2     1 CG2
CONECT      H3     1 CG2
CONECT      H4     1 CG1
CONECT      H5     1 CG1
CONECT      H6     1 CG1
CONECT      H7     1 CAK
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CA
CONECT      H11    1 O
END   
HET    0RN             26
HETSYN     0RN (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he
HETSYN   2 0RN ptane-2-carboxylic acid 4,4-dioxide
HETNAM     0RN SULBACTAM
FORMUL      0RN    C8 H11 N1 O5 S1

RESIDUE   0RO     50
CONECT      CAB    4 CAY  H1   H2   H3
CONECT      CAY    4 CAB  CAC  SAP  CAL
CONECT      CAC    4 CAY  H4   H5   H6
CONECT      SAP    2 CAY  CAR
CONECT      CAL    4 CAY  NAM  H7   H8
CONECT      NAM    2 CAL  CAR
CONECT      CAR    3 SAP  NAM  NAW
CONECT      NAW    3 CAR  CAI  CAH
CONECT      CAI    4 NAW  CAK  H13  H14
CONECT      CAK    4 CAI  NAX  H15  H16
CONECT      CAH    4 NAW  CAJ  H17  H18
CONECT      CAJ    4 CAH  NAX  H19  H20
CONECT      NAX    3 CAK  CAJ  C6
CONECT      C6     3 NAX  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   SAQ  C5
CONECT      SAQ    2 C4   CAS
CONECT      C5     3 C6   C4   CAE
CONECT      CAE    3 C5   CAS  H22
CONECT      CAS    3 SAQ  CAE  CAG
CONECT      CAG    4 CAS  CAF  H23  H24
CONECT      CAF    4 CAG  CAA  H25  H26
CONECT      CAA    4 CAF  H27  H28  H29
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAJ
CONECT      H20    1 CAJ
CONECT      H21    1 C2
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAG
CONECT      H25    1 CAF
CONECT      H26    1 CAF
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    0RO             50
HETNAM     0RO 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 0RO in-1-yl]-6-propylthieno[2,3-d]pyrimidine
FORMUL      0RO    C18 H25 N5 S2

RESIDUE   0RP     66
CONECT      C1     4 C2   H4   H5   H3
CONECT      C2     4 C1   C3   H6   H7
CONECT      C3     4 C2   C4   N1   H1
CONECT      C4     4 C3   C5   H9   H8
CONECT      C5     4 C4   C6   N2   H2
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  N1
CONECT      N1     3 C3   C11  C12
CONECT      C12    3 N1   O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  C13
CONECT      C13    4 O2   C14  H14  H13
CONECT      C14    4 C13  H17  H16  H15
CONECT      C15    4 C8   F1   F2   F3
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      N2     3 C5   C16  C25
CONECT      C16    4 N2   C17  H19  H18
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C21  F4   F5   F6
CONECT      F4     1 C23
CONECT      F5     1 C23
CONECT      F6     1 C23
CONECT      C24    4 C19  F7   F8   F9
CONECT      F7     1 C24
CONECT      F8     1 C24
CONECT      F9     1 C24
CONECT      C25    3 N2   O3   O4
CONECT      O3     1 C25
CONECT      O4     2 C25  C26
CONECT      C26    4 O4   H24  H25  H23
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H1     1 C3
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H2     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H14    1 C13
CONECT      H13    1 C13
CONECT      H17    1 C14
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H19    1 C16
CONECT      H18    1 C16
CONECT      H20    1 C18
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H23    1 C26
END   
HET    0RP             66
HETSYN     0RP Torcetrapib
HETNAM     0RP ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](metho
HETNAM   2 0RP xycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihyd
HETNAM   3 0RP roquinoline-1(2H)-carboxylate
FORMUL      0RP    C26 H25 F9 N2 O4

RESIDUE   0RQ     91
CONECT      O3B    2 C3B  P3B
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  H1
CONECT      O9A    2 P3B  H2
CONECT      O4B    2 C1B  C4B
CONECT      O5B    2 C5B  P1A
CONECT      O1A    2 P1A  H3
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H4
CONECT      O6A    2 CCP  P2A
CONECT      CDP    4 CBP  H5   H6   H7
CONECT      CEP    4 CBP  H8   H9   H10
CONECT      CCP    4 O6A  CBP  H11  H12
CONECT      CAP    4 CBP  C9P  OAP  H13
CONECT      CBP    4 CDP  CEP  CCP  CAP
CONECT      C1B    4 O4B  C2B  N9A  H14
CONECT      C2B    4 C1B  C3B  O2B  H15
CONECT      C3B    4 O3B  C2B  C4B  H16
CONECT      C5B    4 O5B  C4B  H17  H18
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2P    4 C3P  C1P  H19  H20
CONECT      C3P    4 C2P  N4P  H21  H39
CONECT      C7P    4 C6P  N8P  H22  H23
CONECT      C6P    4 C7P  C5P  H24  H25
CONECT      C5P    3 C6P  O5P  N4P
CONECT      C9P    3 CAP  O9P  N8P
CONECT      C4B    4 O4B  C3B  C5B  H26
CONECT      OAP    2 CAP  H27
CONECT      O9P    1 C9P
CONECT      O5P    1 C5P
CONECT      N8P    3 C7P  C9P  H28
CONECT      N4P    3 C3P  C5P  H40
CONECT      O2B    2 C2B  H29
CONECT      C2A    3 N1A  N3A  H30
CONECT      C6A    3 C5M  N6A  N1A
CONECT      C5M    3 C6A  C4A  N7A
CONECT      C4A    3 C5M  N3A  N9A
CONECT      C8A    3 N9A  N7A  H31
CONECT      N6A    3 C6A  H32  H33
CONECT      N1A    2 C2A  C6A
CONECT      N3A    2 C2A  C4A
CONECT      N9A    3 C1B  C4A  C8A
CONECT      N7A    2 C5M  C8A
CONECT      C1P    4 C2P  C    H34  H35
CONECT      C      3 C1P  O    CH3
CONECT      O      1 C
CONECT      CH3    4 C    H36  H37  H38
CONECT      H1     1 O8A
CONECT      H2     1 O9A
CONECT      H3     1 O1A
CONECT      H4     1 O5A
CONECT      H5     1 CDP
CONECT      H6     1 CDP
CONECT      H7     1 CDP
CONECT      H8     1 CEP
CONECT      H9     1 CEP
CONECT      H10    1 CEP
CONECT      H11    1 CCP
CONECT      H12    1 CCP
CONECT      H13    1 CAP
CONECT      H14    1 C1B
CONECT      H15    1 C2B
CONECT      H16    1 C3B
CONECT      H17    1 C5B
CONECT      H18    1 C5B
CONECT      H19    1 C2P
CONECT      H20    1 C2P
CONECT      H21    1 C3P
CONECT      H22    1 C7P
CONECT      H23    1 C7P
CONECT      H24    1 C6P
CONECT      H25    1 C6P
CONECT      H26    1 C4B
CONECT      H27    1 OAP
CONECT      H28    1 N8P
CONECT      H29    1 O2B
CONECT      H30    1 C2A
CONECT      H31    1 C8A
CONECT      H32    1 N6A
CONECT      H33    1 N6A
CONECT      H34    1 C1P
CONECT      H35    1 C1P
CONECT      H36    1 CH3
CONECT      H37    1 CH3
CONECT      H38    1 CH3
CONECT      H39    1 C3P
CONECT      H40    1 N4P
END   
HET    0RQ             91
HETSYN     0RQ dethiaacetyl-coenzyme A
HETNAM     0RQ [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0RQ phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0RQ -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0RQ idene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl]
HETNAM   5 0RQ  hydrogen phosphate
FORMUL      0RQ    C24 H40 N7 O17 P3

RESIDUE   0RR     45
CONECT      OAA    2 CAS  H1
CONECT      CAS    3 OAA  OAD  CAO
CONECT      OAD    1 CAS
CONECT      CAO    4 CAS  CAP  H2   H3
CONECT      CAP    4 CAO  NBE  H4   H5
CONECT      NBE    3 CAP  CAX  CAZ
CONECT      CAX    3 NBE  OAB  CBA
CONECT      OAB    1 CAX
CONECT      CAZ    3 NBE  SAE  SAR
CONECT      SAE    1 CAZ
CONECT      SAR    2 CAZ  CBA
CONECT      CBA    3 CAX  SAR  CBB
CONECT      CBB    3 CBA  CAY  CBC
CONECT      CAY    3 CBB  OAC  NBF
CONECT      OAC    1 CAY
CONECT      CBC    3 CBB  CAN  CBD
CONECT      CAN    3 CBC  CAT  H6
CONECT      CAT    3 CAN  CLF  CAL
CONECT      CLF    1 CAT
CONECT      CAL    3 CAT  CAM  H7
CONECT      CAM    3 CAL  CBD  H8
CONECT      CBD    3 CBC  CAM  NBF
CONECT      NBF    3 CAY  CBD  CAQ
CONECT      CAQ    4 NBF  CAW  H9   H10
CONECT      CAW    3 CAQ  CAU  CAV
CONECT      CAU    3 CAW  CLG  CAJ
CONECT      CLG    1 CAU
CONECT      CAJ    3 CAU  CAI  H11
CONECT      CAI    3 CAJ  CAK  H12
CONECT      CAK    3 CAI  CAV  H13
CONECT      CAV    3 CAW  CAK  CLH
CONECT      CLH    1 CAV
CONECT      H1     1 OAA
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAN
CONECT      H7     1 CAL
CONECT      H8     1 CAM
CONECT      H9     1 CAQ
CONECT      H10    1 CAQ
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAK
END   
HET    0RR             45
HETNAM     0RR 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-di
HETNAM   2 0RR hydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidi
HETNAM   3 0RR n-3-yl}propanoic acid
FORMUL      0RR    C21 H13 Cl3 N2 O4 S2

RESIDUE   0RS     63
CONECT      C1     4 N1   H1   H2   H3
CONECT      C2     4 N1   H4   H5   H6
CONECT      C3     4 N1   C4   C7   H7
CONECT      O1     1 C14
CONECT      C11    3 C13  C10  N3
CONECT      C12    3 C14  N3   N4
CONECT      C13    3 C11  N4   N5
CONECT      C14    3 O1   C12  C15
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  N6   H9
CONECT      C18    3 C19  C20  N6
CONECT      C19    3 C15  C18  H10
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  N7   H11
CONECT      C22    3 C23  N7   H12
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C20  C23  C27
CONECT      N1     3 C1   C2   C3
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     4 C4   N2   H20  H21
CONECT      N2     3 C5   C6   C8
CONECT      C6     4 N2   C7   H22  H23
CONECT      C7     4 C3   C6   H24  H25
CONECT      C8     3 N2   C9   N5
CONECT      C9     3 C8   C10  H26
CONECT      C10    3 C11  C9   H27
CONECT      N3     3 C11  C12  H28
CONECT      N4     2 C12  C13
CONECT      N5     2 C13  C8
CONECT      N6     2 C17  C18
CONECT      N7     2 C21  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C9
CONECT      H27    1 C10
CONECT      H28    1 N3
END   
HET    0RS             63
HETNAM     0RS {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]p
HETNAM   2 0RS yridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
FORMUL      0RS    C28 H27 N7 O1

RESIDUE   0RT     47
CONECT      FAC    1 CAZ
CONECT      CAZ    4 FAC  FAD  FAE  CAM
CONECT      FAD    1 CAZ
CONECT      FAE    1 CAZ
CONECT      CAM    4 CAZ  CAT  H1   H2
CONECT      CAT    3 CAM  SAR  CAG
CONECT      SAR    2 CAT  C4
CONECT      CAG    3 CAT  C5   H3
CONECT      C5     3 CAG  C4   C6
CONECT      C4     3 SAR  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAY
CONECT      NAY    3 C6   CAK  CAJ
CONECT      CAK    4 NAY  CAI  H5   H6
CONECT      CAI    4 CAK  NAX  H7   H8
CONECT      CAJ    4 NAY  CAH  H9   H10
CONECT      CAH    4 CAJ  NAX  H11  H12
CONECT      NAX    3 CAI  CAH  CAS
CONECT      CAS    3 NAX  SAQ  NAN
CONECT      SAQ    2 CAS  CBA
CONECT      CBA    4 SAQ  CAA  CAB  CAL
CONECT      CAA    4 CBA  H15  H16  H17
CONECT      CAB    4 CBA  H18  H19  H20
CONECT      CAL    4 CBA  NAN  H21  H22
CONECT      NAN    2 CAS  CAL
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAG
CONECT      H4     1 C2
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAL
CONECT      H22    1 CAL
END   
HET    0RT             47
HETNAM     0RT 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz
HETNAM   2 0RT in-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin
HETNAM   3 0RT e
FORMUL      0RT    C17 H20 F3 N5 S2

RESIDUE   0RU     32
CONECT      NAJ    2 CAE  CAQ
CONECT      CAE    3 NAJ  CAC  H1
CONECT      CAC    3 CAE  CAF  H2
CONECT      CAF    3 CAC  NAK  H3
CONECT      NAK    2 CAF  CAQ
CONECT      CAQ    3 NAJ  NAK  SAN
CONECT      SAN    2 CAQ  CAI
CONECT      CAI    4 SAN  CAP  H4   H5
CONECT      CAP    3 CAI  NAL  NAM
CONECT      NAL    3 CAP  CAT  H6
CONECT      CAT    3 NAL  CAO  CAS
CONECT      CAO    3 CAT  CAA  CAG
CONECT      CAA    4 CAO  H7   H8   H9
CONECT      CAG    3 CAO  CAD  H10
CONECT      CAD    3 CAG  CAH  H11
CONECT      CAH    3 CAD  CAS  H12
CONECT      CAS    3 CAT  CAH  CAR
CONECT      CAR    3 CAS  OAB  NAM
CONECT      OAB    1 CAR
CONECT      NAM    2 CAP  CAR
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 NAL
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAG
CONECT      H11    1 CAD
CONECT      H12    1 CAH
END   
HET    0RU             32
HETNAM     0RU 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4
HETNAM   2 0RU (1H)-one
FORMUL      0RU    C14 H12 N4 O1 S1

RESIDUE   0RV     52
CONECT      O      1 C
CONECT      C      3 O    NAY  CA
CONECT      NAY    3 C    CAC  CAD
CONECT      CAC    4 NAY  H1   H2   H3
CONECT      CAD    4 NAY  H4   H5   H6
CONECT      CA     4 C    CB   N    H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      N      3 CA   CD   H10
CONECT      CD     4 N    CG   H12  H13
CONECT      CG     4 CB   CD   SAO  H14
CONECT      SAO    2 CG   CAT
CONECT      CAT    3 SAO  CAV  CAS
CONECT      CAV    3 CAT  CAB  CAZ
CONECT      CAB    4 CAV  H15  H16  H17
CONECT      CAS    3 CAT  CAP  NAN
CONECT      CAP    3 CAS  OAE  OAH
CONECT      OAE    2 CAP  H18
CONECT      OAH    1 CAP
CONECT      NAN    2 CAS  CAZ
CONECT      CAZ    4 CAV  NAN  CBA  H19
CONECT      CBA    4 CAZ  CAQ  CAU  H20
CONECT      CAQ    3 CBA  OAF  OAI
CONECT      OAF    1 CAQ
CONECT      OAI    2 CAQ  H21
CONECT      CAU    4 CBA  OAJ  CAA  H22
CONECT      OAJ    2 CAU  H23
CONECT      CAA    4 CAU  H24  H25  H26
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 N
CONECT      H12    1 CD
CONECT      H13    1 CD
CONECT      H14    1 CG
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 OAE
CONECT      H19    1 CAZ
CONECT      H20    1 CBA
CONECT      H21    1 OAI
CONECT      H22    1 CAU
CONECT      H23    1 OAJ
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    0RV             52
HETSYN     0RV Meropenem, hydroxylated form 
HETNAM     0RV (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-
HETNAM   2 0RV 5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl
HETNAM   3 0RV -2H-pyrrole-5-carboxylic acid
FORMUL      0RV    C17 H25 N3 O6 S1

RESIDUE   0RX     48
CONECT      O1     1 C1
CONECT      C1     3 O1   C13  N1
CONECT      C13    3 C1   C21  C14
CONECT      C21    3 C13  C16  H1
CONECT      C16    3 C21  N4   N3
CONECT      N4     3 C16  C20  C17
CONECT      C20    4 N4   C19  H2   H3
CONECT      C19    4 C20  O3   H4   H5
CONECT      O3     2 C19  C18
CONECT      C18    4 O3   C17  H6   H7
CONECT      C17    4 N4   C18  H8   H9
CONECT      N3     2 C16  C15
CONECT      C15    3 N3   C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      N1     3 C1   C2   H12
CONECT      C2     3 N1   C12  C3
CONECT      C12    3 C2   C11  H13
CONECT      C11    3 C12  C5   H14
CONECT      C5     3 C11  C4   O2
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C2   C4   H16
CONECT      O2     2 C5   C6
CONECT      C6     3 O2   C10  C7
CONECT      C10    3 C6   C9   H17
CONECT      C9     3 C10  N2   H18
CONECT      N2     2 C9   C8
CONECT      C8     3 N2   C7   H19
CONECT      C7     3 C6   C8   H20
CONECT      H1     1 C21
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 N1
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C8
CONECT      H20    1 C7
END   
HET    0RX             48
HETNAM     0RX 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridin
HETNAM   2 0RX e-4-carboxamide
FORMUL      0RX    C21 H20 N4 O3

RESIDUE   0RY     27
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  OAE  CAF
CONECT      OAE    2 CAM  H1
CONECT      CAF    3 CAM  CAG  H2
CONECT      CAG    3 CAF  CAO  H3
CONECT      CAO    3 CAG  OAD  NAL
CONECT      OAD    1 CAO
CONECT      NAL    3 CAO  CAP  H4
CONECT      CAP    3 NAL  CAK  CAI
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAQ    3 CAK  CAJ  CAN
CONECT      CAN    3 CAQ  OAC  NAA
CONECT      OAC    1 CAN
CONECT      NAA    3 CAN  H9   H10
CONECT      H1     1 OAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    0RY             27
HETNAM     0RY (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
FORMUL      0RY    C11 H10 N2 O4

RESIDUE   0RZ     27
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  OAE  CAF
CONECT      OAE    2 CAM  H1
CONECT      CAF    3 CAM  CAG  H2
CONECT      CAG    3 CAF  CAO  H3
CONECT      CAO    3 CAG  OAD  NAL
CONECT      OAD    1 CAO
CONECT      NAL    3 CAO  CAP  H4
CONECT      CAP    3 NAL  CAK  CAI
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAI    3 CAP  CAH  H6
CONECT      CAH    3 CAI  CAJ  H7
CONECT      CAJ    3 CAH  CAQ  H8
CONECT      CAQ    3 CAK  CAJ  CAN
CONECT      CAN    3 CAQ  OAC  NAA
CONECT      OAC    1 CAN
CONECT      NAA    3 CAN  H9   H10
CONECT      H1     1 OAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAJ
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    0RZ             27
HETNAM     0RZ (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid
FORMUL      0RZ    C11 H10 N2 O4

RESIDUE   0S0     30
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C08
CONECT      N03    3 C02  C04  H1
CONECT      C04    3 N03  O05  C06
CONECT      O05    2 C04  H11
CONECT      C06    3 C04  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C02  C07  N09
CONECT      N09    2 C08  N10
CONECT      N10    2 N09  C11
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  S15  C19
CONECT      S15    4 C14  O16  N17  O18
CONECT      O16    1 S15
CONECT      N17    3 S15  H7   H8
CONECT      O18    1 S15
CONECT      C19    3 C14  C20  H9
CONECT      C20    3 C11  C19  H10
CONECT      H1     1 N03
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 N17
CONECT      H8     1 N17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 O05
END   
HET    0S0             30
HETNAM     0S0 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazeny
HETNAM   2 0S0 l]benzenesulfonamide
FORMUL      0S0    C11 H10 N4 O4 S1

RESIDUE   0S1     38
CONECT      C1     4 O1   C3   C4   H
CONECT      O1     2 C1   HO
CONECT      C2     4 C3   C4   C5   HG
CONECT      C3     4 C1   C2   HGA  H14
CONECT      C4     4 C1   C2   N1   HB1
CONECT      H      1 C1
CONECT      HO     1 O1
CONECT      C5     4 C2   C13  H15  H16
CONECT      HG     1 C2
CONECT      HGA    1 C3
CONECT      N1     3 C4   S1   HB2
CONECT      HB1    1 C4
CONECT      S1     4 N1   C6   O2   O3
CONECT      C6     3 S1   C7   C11
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      HB2    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      C13    3 C5   C14  H17
CONECT      C14    3 C13  H18  H19
CONECT      H14    1 C3
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
END   
HET    0S1             38
HETNAM     0S1 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulf
HETNAM   2 0S1 onamide, bound form
FORMUL      0S1    C14 H19 N1 O3 S1

RESIDUE   0S2     58
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  C13  N07  H4
CONECT      C14    3 C15  N07  O16
CONECT      C13    4 C11  H5   H6   H7
CONECT      C15    4 C14  C17  C21  H8
CONECT      C17    4 C15  C18  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C18  C20  C22  H13
CONECT      C20    4 C19  C21  H14  H15
CONECT      C21    4 C15  C20  H16  H17
CONECT      C01    2 C03  C23
CONECT      C02    3 C03  C06  H18
CONECT      C03    3 C01  C02  S04
CONECT      S04    2 C03  C05
CONECT      C05    3 S04  C06  C08
CONECT      C06    3 C02  C05  N07
CONECT      N07    3 C11  C14  C06
CONECT      C08    3 C05  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  H19
CONECT      O16    1 C14
CONECT      C22    4 C19  H20  H21  H22
CONECT      C23    2 C01  C24
CONECT      C24    4 C23  C25  C26  C27
CONECT      C25    4 C24  H23  H24  H25
CONECT      C26    4 C24  H26  H27  H28
CONECT      C27    4 C24  H29  H30  H31
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C02
CONECT      H19    1 O10
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
END   
HET    0S2             58
HETNAM     0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcycloh
HETNAM   2 0S2 exyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic
HETNAM   3 0S2  acid
FORMUL      0S2    C22 H31 N1 O3 S1

RESIDUE   0S3     57
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  C03  N12
CONECT      C03    3 C02  S04  C25
CONECT      S04    2 C03  C05
CONECT      C05    3 C01  S04  C06
CONECT      C06    2 C05  C07
CONECT      C07    2 C06  C08
CONECT      C08    4 C07  C09  C10  C11
CONECT      C09    4 C08  H2   H3   H4
CONECT      C10    4 C08  H5   H6   H7
CONECT      C11    4 C08  H8   H9   H10
CONECT      N12    3 C02  C13  N14
CONECT      C13    3 N12  C15  O16
CONECT      N14    3 N12  C23  C24
CONECT      C15    4 C13  C17  C21  H11
CONECT      O16    1 C13
CONECT      C17    4 C15  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  C22  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C15  C20  H19  H20
CONECT      C22    4 C19  H21  H22  H23
CONECT      C23    4 N14  H24  H25  H26
CONECT      C24    4 N14  H27  H28  H29
CONECT      C25    3 C03  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  H30
CONECT      H1     1 C01
CONECT      H2     1 C09
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 O27
END   
HET    0S3             57
HETNAM     0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans
HETNAM   2 0S3 -4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-car
HETNAM   3 0S3 boxylic acid
FORMUL      0S3    C21 H30 N2 O3 S1

RESIDUE   0S4     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O19
CONECT      C3     3 C2   C4   C33
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     3 C7   C13  C18
CONECT      C9     4 C7   C12  H4   H5
CONECT      C10    4 C7   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      C13    3 C8   C14  H14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  O30
CONECT      C16    4 C14  H15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C8   C17  H19
CONECT      O19    2 C2   C20
CONECT      O22    2 N23  H20
CONECT      C20    4 O19  C21  H21  H22
CONECT      C21    3 C20  N23  O24
CONECT      N23    3 O22  C21  H23
CONECT      O24    1 C21
CONECT      C25    4 C26  C27  C28  C31
CONECT      C26    4 C25  H24  H25  H26
CONECT      C27    4 C25  H27  H28  H29
CONECT      C28    4 C25  H30  H31  H32
CONECT      C29    4 O30  C31  H33  H34
CONECT      O30    2 C15  C29
CONECT      C31    4 C25  C29  O32  H35
CONECT      O32    2 C31  H36
CONECT      C33    4 C3   H37  H38  H39
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 O22
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 O32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    0S4             72
HETNAM     0S4 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl
HETNAM   2 0S4 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta
HETNAM   3 0S4 mide
FORMUL      0S4    C27 H39 N1 O5

RESIDUE   0S5     59
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C24    3 C25  C23  H4
CONECT      C28    3 C27  C23  H5
CONECT      C23    3 C24  C28  C21
CONECT      C29    3 N2   O30  H6
CONECT      C21    3 C23  N20  O22
CONECT      C18    3 C17  N20  O19
CONECT      C11    3 C4   N13  O12
CONECT      C8     4 C9   C7   H7   H8
CONECT      C9     4 C8   C10  H9   H10
CONECT      C15    4 C16  C14  H11  H28
CONECT      C16    4 C15  C17  H12  H13
CONECT      C7     4 C8   C6   H14  H15
CONECT      C10    4 C9   C6   H16  H17
CONECT      C14    4 C15  N13  H18  H29
CONECT      C17    4 C18  C16  N13  H19
CONECT      C6     4 C7   C10  C5   H20
CONECT      C5     4 C6   C4   H21  H22
CONECT      C3     4 C4   N2   H23  H24
CONECT      C4     4 C11  C5   C3   H25
CONECT      N13    3 C11  C14  C17
CONECT      N20    3 C21  C18  H26
CONECT      N2     3 C29  C3   O1
CONECT      O30    1 C29
CONECT      O22    1 C21
CONECT      O19    1 C18
CONECT      O12    1 C11
CONECT      O1     2 N2   H27
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C29
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C14
CONECT      H19    1 C17
CONECT      H20    1 C6
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 N20
CONECT      H27    1 O1
CONECT      H28    1 C15
CONECT      H29    1 C14
END   
HET    0S5             59
HETNAM     0S5 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amin
HETNAM   2 0S5 o]methyl}propanoyl]-L-prolinamide
FORMUL      0S5    C22 H29 N3 O5

RESIDUE   0S6     47
CONECT      CL1    1 C15
CONECT      C15    3 CL1  C16  C13
CONECT      C16    3 C15  C17  H1
CONECT      C17    3 C16  C12  H2
CONECT      C13    3 C15  C14  H3
CONECT      C14    3 C13  C12  H4
CONECT      C12    3 C17  C14  C8
CONECT      C8     3 C12  C5   N10
CONECT      C5     3 C8   C4   C3
CONECT      C4     3 C5   C7   C2
CONECT      C7     4 C4   H6   H7   H8
CONECT      C2     3 C4   C6   S1
CONECT      C6     4 C2   H9   H10  H11
CONECT      S1     2 C2   C3
CONECT      C3     3 C5   S1   N9
CONECT      N9     3 C3   C11  C19
CONECT      C11    3 N9   C28  N27
CONECT      C28    4 C11  H12  H13  H14
CONECT      N27    2 C11  N21
CONECT      N21    2 N27  C19
CONECT      C19    3 N9   N21  C20
CONECT      N10    2 C8   C20
CONECT      C20    4 C19  N10  C22  H17
CONECT      C22    4 C20  C23  H18  H19
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  H20  H21  H22
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    0S6             47
HETNAM     0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thie
HETNAM   2 0S6 no[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]aceta
HETNAM   3 0S6 te
FORMUL      0S6    C20 H19 Cl1 N4 O2 S1

RESIDUE   0S7     39
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N24
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N5   N22
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   N7   C20
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N18
CONECT      N9     3 C8   C10  H6
CONECT      C10    4 N9   C11  H7   H8
CONECT      C11    4 C10  C12  H9   H10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  N16  H13
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  H14
CONECT      N18    2 C8   C19
CONECT      C19    3 N18  C20  H15
CONECT      C20    3 C6   C19  BR1
CONECT      BR1    1 C20
CONECT      N22    3 C4   N24  H16
CONECT      N24    2 C2   N22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N5
CONECT      H6     1 N9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 N22
END   
HET    0S7             39
HETNAM     0S7 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridi
HETNAM   2 0S7 n-3-yl)ethyl]pyrimidine-2,4-diamine
FORMUL      0S7    C15 H16 Br1 N7

RESIDUE   0S8     46
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     3 C5   C7   N27
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   N9   N25
CONECT      N9     3 C8   C10  H11
CONECT      C10    3 N9   N11  C23
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N21
CONECT      N13    3 C12  C14  H12
CONECT      C14    4 N13  C15  H13  H14
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  N19
CONECT      C18    4 C17  H16  H17  H18
CONECT      N19    2 C17  O20
CONECT      O20    2 C15  N19
CONECT      N21    2 C12  C22
CONECT      C22    3 N21  C23  H19
CONECT      C23    3 C10  C22  BR1
CONECT      BR1    1 C23
CONECT      N25    3 C8   N27  H20
CONECT      N27    2 C6   N25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 N9
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C22
CONECT      H20    1 N25
END   
HET    0S8             46
HETNAM     0S8 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~
HETNAM   2 0S8 -[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diami
HETNAM   3 0S8 ne
FORMUL      0S8    C16 H20 Br1 N7 O2

RESIDUE   0S9     49
CONECT      C26    3 C25  C27  H1
CONECT      C25    3 C26  C24  H2
CONECT      C27    3 C26  C28  H3
CONECT      C24    3 C25  C23  H4
CONECT      C28    3 C27  C23  H5
CONECT      C3     3 C2   C4   H6
CONECT      C17    3 C18  C16  H7
CONECT      C11    3 C12  N10  H8
CONECT      C23    3 C24  C28  C22
CONECT      C12    3 C11  C13  BR1
CONECT      C2     3 C3   C1   N6
CONECT      C18    3 C17  C21  N19
CONECT      C4     3 C3   C7   O5
CONECT      C16    3 C17  N20  N15
CONECT      C13    3 C12  N14  N15
CONECT      C9     3 N10  N14  N8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C22    4 C23  C21  H12  H13
CONECT      C21    4 C18  C22  H14  H15
CONECT      C7     4 C4   N8   H16  H17
CONECT      N10    2 C11  C9
CONECT      N6     2 C2   O5
CONECT      N14    2 C13  C9
CONECT      N20    3 C16  N19  H18
CONECT      N19    2 C18  N20
CONECT      N15    3 C16  C13  H19
CONECT      N8     3 C9   C7   H20
CONECT      O5     2 C4   N6
CONECT      BR1    1 C12
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H4     1 C24
CONECT      H5     1 C28
CONECT      H6     1 C3
CONECT      H7     1 C17
CONECT      H8     1 C11
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 N20
CONECT      H19    1 N15
CONECT      H20    1 N8
END   
HET    0S9             49
HETNAM     0S9 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3
HETNAM   2 0S9 -(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
FORMUL      0S9    C20 H20 Br1 N7 O1

RESIDUE   0SA     78
CONECT      CL     4 CK   H1   H2   H3
CONECT      CK     4 CL   CJ   H4   H5
CONECT      CJ     4 CK   CI   H6   H7
CONECT      CI     4 CJ   CH   H8   H9
CONECT      CH     4 CI   CG   H10  H11
CONECT      CG     4 CH   CF   H12  H13
CONECT      CF     4 CG   CD   H14  H15
CONECT      CD     4 CF   CC   H16  H17
CONECT      CC     4 CD   CB   H18  H19
CONECT      CB     4 CC   CA   H20  H21
CONECT      CA     4 CB   S1'  H22  H23
CONECT      S1'    2 CA   C1'
CONECT      C1'    4 S1'  C2'  O5'  H24
CONECT      C2'    4 C1'  O2'  C3'  H25
CONECT      O2'    2 C2'  H26
CONECT      C3'    4 C2'  O3'  C4'  H27
CONECT      O3'    2 C3'  H28
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H29
CONECT      C6'    4 C5'  O6'  H30  H31
CONECT      O6'    2 C6'  H32
CONECT      C4'    4 C3'  C5'  O1   H33
CONECT      O1     2 C4'  C1
CONECT      C1     4 O1   O5   C2   H34
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H35
CONECT      C6     4 C5   O6   H36  H37
CONECT      O6     2 C6   H38
CONECT      C4     4 C5   O4   C3   H39
CONECT      O4     2 C4   H40
CONECT      C3     4 C4   O3   C2   H41
CONECT      O3     2 C3   H42
CONECT      C2     4 C1   C3   O2   H43
CONECT      O2     2 C2   H44
CONECT      H1     1 CL
CONECT      H2     1 CL
CONECT      H3     1 CL
CONECT      H4     1 CK
CONECT      H5     1 CK
CONECT      H6     1 CJ
CONECT      H7     1 CJ
CONECT      H8     1 CI
CONECT      H9     1 CI
CONECT      H10    1 CH
CONECT      H11    1 CH
CONECT      H12    1 CG
CONECT      H13    1 CG
CONECT      H14    1 CF
CONECT      H15    1 CF
CONECT      H16    1 CD
CONECT      H17    1 CD
CONECT      H18    1 CC
CONECT      H19    1 CC
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H24    1 C1'
CONECT      H25    1 C2'
CONECT      H26    1 O2'
CONECT      H27    1 C3'
CONECT      H28    1 O3'
CONECT      H29    1 C5'
CONECT      H30    1 C6'
CONECT      H31    1 C6'
CONECT      H32    1 O6'
CONECT      H33    1 C4'
CONECT      H34    1 C1
CONECT      H35    1 C5
CONECT      H36    1 C6
CONECT      H37    1 C6
CONECT      H38    1 O6
CONECT      H39    1 C4
CONECT      H40    1 O4
CONECT      H41    1 C3
CONECT      H42    1 O3
CONECT      H43    1 C2
CONECT      H44    1 O2
END   
HET    0SA             78
HETNAM     0SA undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucop
HETNAM   2 0SA yranoside
FORMUL      0SA    C23 H44 O10 S1

RESIDUE   0SB     49
CONECT      C1     3 C2   C3   N24
CONECT      C2     3 C1   C4   H1
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C3   C6   H3
CONECT      C6     3 C4   C5   H4
CONECT      C7     3 C4   N8   C9
CONECT      C11    3 C12  C9   H5
CONECT      C12    3 C11  C10  H6
CONECT      N13    3 C14  C10  H7
CONECT      C15    3 C17  C14  H8
CONECT      C17    3 C15  C19  C20
CONECT      C18    3 C19  N16  H9
CONECT      C19    3 C17  C18  H10
CONECT      C27    4 N29  C25  H11  H12
CONECT      F23    1 C20
CONECT      C20    4 C17  F23  F21  F22
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      N16    2 C18  C14
CONECT      C14    3 N13  C15  N16
CONECT      C10    3 C12  N13  N8
CONECT      N8     2 C7   C10
CONECT      C9     3 C7   C11  H13
CONECT      N24    3 C1   C26  C25
CONECT      C26    4 N24  C28  H14  H15
CONECT      C28    4 C26  N29  H16  H17
CONECT      N29    3 C27  C28  H18
CONECT      C25    4 C27  N24  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C9
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 N29
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    0SB             49
HETNAM     0SB N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluo
HETNAM   2 0SB romethyl)pyridin-2-amine
FORMUL      0SB    C21 H20 F3 N5

RESIDUE   0SC     70
CONECT      F      1 C24
CONECT      C24    3 F    C23  C17
CONECT      C23    3 C24  C22  H1
CONECT      C22    3 C23  C21  H2
CONECT      C21    3 C22  N5   C18
CONECT      N5     3 C21  C20  H3
CONECT      C20    3 N5   C19  H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C24  C18  C16
CONECT      C16    3 C17  N4   N3
CONECT      N4     2 C16  C13
CONECT      C13    3 N4   C12  C14
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      N3     2 C16  C15
CONECT      C15    3 N3   N6   C14
CONECT      N6     3 C15  C28  C25
CONECT      C28    4 N6   C27  H8   H9
CONECT      C27    4 C28  O1   H10  H11
CONECT      O1     2 C27  C26
CONECT      C26    4 O1   C25  H12  H13
CONECT      C25    4 N6   C26  H14  H15
CONECT      C14    3 C13  C15  N2
CONECT      N2     2 C14  C10
CONECT      C10    3 C11  N2   C9
CONECT      C9     4 C10  N1   H16  H17
CONECT      N1     3 C9   C6   C7
CONECT      C6     4 N1   C5   H19  H20
CONECT      C5     4 C6   C4   H21  H22
CONECT      C7     4 N1   C8   H23  H24
CONECT      C8     4 C7   C4   H25  H26
CONECT      C4     4 C5   C8   C2   H27
CONECT      C2     4 C4   O2   C3   C1
CONECT      O2     2 C2   H28
CONECT      C3     4 C2   H29  H30  H31
CONECT      C1     4 C2   H32  H33  H34
CONECT      H1     1 C23
CONECT      H2     1 C22
CONECT      H3     1 N5
CONECT      H4     1 C20
CONECT      H5     1 C19
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H19    1 C6
CONECT      H20    1 C6
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C4
CONECT      H28    1 O2
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H34    1 C1
END   
HET    0SC             70
HETNAM     0SC 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyr
HETNAM   2 0SC ido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2
HETNAM   3 0SC -ol
FORMUL      0SC    C28 H33 F1 N6 O2

RESIDUE   0SD     69
CONECT      N      3 C5   C6   C8
CONECT      C      4 C1   H2   H3   H4
CONECT      O      2 C24  C25
CONECT      C1     4 C    O1   C2   C3
CONECT      N1     2 C9   C13
CONECT      O1     2 C1   H5
CONECT      C2     4 C1   H6   H7   H8
CONECT      N2     2 C14  C15
CONECT      C3     4 C1   C4   C7   H9
CONECT      N3     2 C12  C15
CONECT      C4     4 C3   C5   H10  H11
CONECT      N4     3 N5   C22  H12
CONECT      C5     4 N    C4   H13  H14
CONECT      N5     2 N4   C20
CONECT      C6     4 N    C7   H15  H16
CONECT      N6     3 C14  C23  C26
CONECT      C7     4 C3   C6   H17  H18
CONECT      C8     4 N    C9   H19  H20
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C9   C11  H21
CONECT      C11    3 C10  C12  H22
CONECT      C12    3 N3   C11  C13
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 N2   N6   C13
CONECT      C15    3 N2   N3   C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  H24
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 N5   C19  C21
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 N4   C21  H26
CONECT      C23    4 N6   C24  H27  H28
CONECT      C24    4 O    C23  H29  H30
CONECT      C25    4 O    C26  H31  H32
CONECT      C26    4 N6   C25  H33  H34
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C
CONECT      H5     1 O1
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 N4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
END   
HET    0SD             69
HETNAM     0SD 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2
HETNAM   2 0SD -d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
FORMUL      0SD    C27 H33 N7 O2

RESIDUE   0SE     66
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   O34
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   C5   C9   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   N7   H10  H11
CONECT      N7     3 C6   C8   C10
CONECT      C8     4 N7   C9   H13  H14
CONECT      C9     4 C4   C8   H15  H16
CONECT      C10    4 N7   C11  H17  H18
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C11  C15
CONECT      C17    3 C15  N18  N28
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C21
CONECT      N20    2 C14  C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  N23  H21
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C21  N25  H22
CONECT      N27    3 C24  H23  H24
CONECT      N28    3 C17  C29  C33
CONECT      C29    4 N28  C30  H25  H26
CONECT      C30    4 C29  O31  H27  H28
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H29  H30
CONECT      C33    4 N28  C32  H31  H32
CONECT      O34    2 C2   H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C22
CONECT      H22    1 C26
CONECT      H23    1 N27
CONECT      H24    1 N27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C33
CONECT      H33    1 O34
END   
HET    0SE             66
HETNAM     0SE 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyri
HETNAM   2 0SE do[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-
HETNAM   3 0SE ol
FORMUL      0SE    C24 H32 N8 O2

RESIDUE   0SF     59
CONECT      C1     4 C2   H2   H3   H4
CONECT      C2     4 C1   C3   H6   H5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C3   C7   CL1
CONECT      CL1    1 C8
CONECT      O1     2 C5   C9
CONECT      C9     3 O1   C10  N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N1   H11
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   N2   N3
CONECT      N2     2 C9   C12
CONECT      N3     3 C12  C13  C22
CONECT      C13    4 N3   C14  H12  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  O2
CONECT      C19    3 C14  C18  H17
CONECT      O2     2 C18  C20
CONECT      C20    4 O2   C21  F3   F4
CONECT      C21    4 C20  F1   F2   H18
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C20
CONECT      F4     1 C20
CONECT      C22    4 N3   C23  H20  H19
CONECT      C23    4 C22  C24  O3   H1
CONECT      C24    4 C23  F5   F6   F7
CONECT      F5     1 C24
CONECT      F6     1 C24
CONECT      F7     1 C24
CONECT      O3     2 C23  H21
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C21
CONECT      H20    1 C22
CONECT      H19    1 C22
CONECT      H1     1 C23
CONECT      H21    1 O3
END   
HET    0SF             59
HETNAM     0SF (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-(
HETNAM   2 0SF 1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoro
HETNAM   3 0SF propan-2-ol
FORMUL      0SF    C24 H21 Cl1 F7 N3 O3

RESIDUE   0SG    122
CONECT      C17    4 C16  H1   H2   H3
CONECT      C16    4 C17  C15  H4   H5
CONECT      C15    4 C16  C14  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  C10  H14  H15
CONECT      C10    4 C11  C9   H16  H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      C8     4 C9   C7   H20  H21
CONECT      C7     4 C8   C6   H22  H23
CONECT      C6     4 C7   C5   H24  H25
CONECT      C5     4 C6   C4   H26  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H30
CONECT      C2     4 C3   O1   C1   H32
CONECT      O1     2 C2   H33
CONECT      C1     4 C2   C    N    H34
CONECT      C      4 C1   O    H35  H36
CONECT      O      2 C    C43
CONECT      C43    4 O    O6   C44  H37
CONECT      O6     2 C43  C47
CONECT      C44    4 C43  O3   C45  H38
CONECT      O3     2 C44  H39
CONECT      C45    4 C44  O4   C46  H40
CONECT      O4     2 C45  S
CONECT      S      4 O4   O9   O8   O10
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      O10    2 S    H29
CONECT      C46    4 C45  O5   C47  H41
CONECT      O5     2 C46  H42
CONECT      C47    4 O6   C46  C48  H43
CONECT      C48    4 C47  O11  H44  H45
CONECT      O11    2 C48  S1
CONECT      S1     4 O11  O13  O14  O12
CONECT      O13    1 S1
CONECT      O14    2 S1   H31
CONECT      O12    1 S1
CONECT      N      3 C1   C18  H46
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20  H47  H48
CONECT      C20    4 C19  C21  H49  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C21  C23  H53  H54
CONECT      C23    4 C22  C24  H55  H56
CONECT      C24    4 C23  C25  H57  H58
CONECT      C25    4 C24  C26  H59  H60
CONECT      C26    4 C25  C27  H61  H62
CONECT      C27    4 C26  C28  H63  H64
CONECT      C28    4 C27  C29  H65  H66
CONECT      C29    4 C28  H67  H68  H69
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H30    1 C3
CONECT      H32    1 C2
CONECT      H33    1 O1
CONECT      H34    1 C1
CONECT      H35    1 C
CONECT      H36    1 C
CONECT      H37    1 C43
CONECT      H38    1 C44
CONECT      H39    1 O3
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 O5
CONECT      H43    1 C47
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 N
CONECT      H47    1 C19
CONECT      H48    1 C19
CONECT      H49    1 C20
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H58    1 C24
CONECT      H59    1 C25
CONECT      H60    1 C25
CONECT      H61    1 C26
CONECT      H62    1 C26
CONECT      H63    1 C27
CONECT      H64    1 C27
CONECT      H65    1 C28
CONECT      H66    1 C28
CONECT      H67    1 C29
CONECT      H68    1 C29
CONECT      H69    1 C29
CONECT      H29    1 O10
CONECT      H31    1 O14
END   
HET    0SG            122
HETNAM     0SG N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosy
HETNAM   2 0SG l)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide
FORMUL      0SG    C36 H69 N1 O14 S2

RESIDUE   0SH    129
CONECT      C18    4 C17  H1   H2   H3
CONECT      C17    4 C18  C16  H4   H5
CONECT      C16    4 C17  C15  H6   H7
CONECT      C15    4 C16  C14  H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 C13  C11  H14  H15
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 C11  C9   H18  H19
CONECT      C9     4 C10  C8   H20  H21
CONECT      C8     4 C9   C7   H22  H23
CONECT      C7     4 C8   C6   H24  H25
CONECT      C6     4 C7   C5   H26  H27
CONECT      C5     4 C6   C4   H28  H29
CONECT      C4     4 C5   O4   C3   H30
CONECT      O4     2 C4   H31
CONECT      C3     4 C4   O3   C2   H32
CONECT      O3     2 C3   H33
CONECT      C2     4 C3   C1   N2   H34
CONECT      C1     4 C2   O1A  H35  H36
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H37
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H38
CONECT      C6A    4 C5M  O5A  H39  H40
CONECT      O5A    2 C6A  H41
CONECT      C4A    4 C5M  O4A  C3A  H42
CONECT      O4A    2 C4A  H43
CONECT      C3A    4 C4A  O3A  C2A  H44
CONECT      O3A    2 C3A  H45
CONECT      C2A    4 C1A  C3A  O2A  H46
CONECT      O2A    2 C2A  H47
CONECT      N2     3 C2   CAA  H48
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  H49  H50
CONECT      CAC    4 CAB  CAD  H51  H52
CONECT      CAD    4 CAC  CAE  H53  H54
CONECT      CAE    4 CAD  CAF  H55  H56
CONECT      CAF    4 CAE  CAG  H57  H58
CONECT      CAG    4 CAF  CAH  H59  H60
CONECT      CAH    4 CAG  CAI  H61  H62
CONECT      CAI    4 CAH  CAJ  H63  H64
CONECT      CAJ    4 CAI  CAK  H65  H66
CONECT      CAK    4 CAJ  CAL  H67  H68
CONECT      CAL    4 CAK  CAM  H69  H70
CONECT      CAM    4 CAL  CAN  H71  H72
CONECT      CAN    4 CAM  CAO  H73  H74
CONECT      CAO    4 CAN  CAP  H75  H76
CONECT      CAP    4 CAO  H77  H78  H79
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C8
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C7
CONECT      H26    1 C6
CONECT      H28    1 C5
CONECT      H30    1 C4
CONECT      H31    1 O4
CONECT      H32    1 C3
CONECT      H33    1 O3
CONECT      H34    1 C2
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C1A
CONECT      H38    1 C5M
CONECT      H39    1 C6A
CONECT      H40    1 C6A
CONECT      H41    1 O5A
CONECT      H42    1 C4A
CONECT      H43    1 O4A
CONECT      H44    1 C3A
CONECT      H45    1 O3A
CONECT      H46    1 C2A
CONECT      H47    1 O2A
CONECT      H48    1 N2
CONECT      H49    1 CAB
CONECT      H50    1 CAB
CONECT      H51    1 CAC
CONECT      H52    1 CAC
CONECT      H53    1 CAD
CONECT      H54    1 CAD
CONECT      H55    1 CAE
CONECT      H56    1 CAE
CONECT      H57    1 CAF
CONECT      H58    1 CAF
CONECT      H59    1 CAG
CONECT      H60    1 CAG
CONECT      H61    1 CAH
CONECT      H62    1 CAH
CONECT      H63    1 CAI
CONECT      H64    1 CAI
CONECT      H65    1 CAJ
CONECT      H66    1 CAJ
CONECT      H67    1 CAK
CONECT      H68    1 CAK
CONECT      H69    1 CAL
CONECT      H70    1 CAL
CONECT      H71    1 CAM
CONECT      H72    1 CAM
CONECT      H73    1 CAN
CONECT      H74    1 CAN
CONECT      H75    1 CAO
CONECT      H76    1 CAO
CONECT      H77    1 CAP
CONECT      H78    1 CAP
CONECT      H79    1 CAP
CONECT      H27    1 C6
CONECT      H29    1 C5
END   
HET    0SH            129
HETNAM     0SH N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd
HETNAM   2 0SH roxyoctadecan-2-yl]hexadecanamide
FORMUL      0SH    C40 H79 N1 O9

RESIDUE   0SJ     40
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  CAL  NAY
CONECT      CAL    3 CAU  CAF  H1
CONECT      CAF    3 CAL  CAG  H2
CONECT      CAG    3 CAF  CAT  H3
CONECT      CAT    3 CAG  NAY  CAW
CONECT      NAY    3 CAU  CAT  CAP
CONECT      CAP    4 NAY  CAV  H4   H5
CONECT      CAV    4 CAP  CAN  CAM  H6
CONECT      CAN    4 CAV  NAX  H7   H8
CONECT      CAM    4 CAV  CAW  H9   H10
CONECT      CAW    4 CAT  CAM  CAO  H11
CONECT      CAO    4 CAW  NAX  H12  H13
CONECT      NAX    3 CAN  CAO  CAQ
CONECT      CAQ    3 NAX  OAA  CAR
CONECT      OAA    1 CAQ
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAH    3 CAR  CAJ  H14
CONECT      CAJ    3 CAH  CAS  H15
CONECT      CAS    3 CAJ  CL1  CAK
CONECT      CL1    1 CAS
CONECT      CAK    3 CAS  CAI  H19
CONECT      CAI    3 CAR  CAK  H20
CONECT      H1     1 CAL
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAV
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAW
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAH
CONECT      H15    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAI
END   
HET    0SJ             40
HETNAM     0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,
HETNAM   2 0SJ 5-methanopyrido[1,2-a][1,5]diazocin-8-one
FORMUL      0SJ    C18 H17 Cl1 N2 O2

RESIDUE   0SK     46
CONECT      NBE    3 OAE  CAX  H1
CONECT      OAE    2 NBE  H2
CONECT      CAX    3 NBE  CBB  CAJ
CONECT      CBB    3 CAX  SAV  CBA
CONECT      SAV    2 CBB  CAY
CONECT      CAJ    3 CAX  CAW  H3
CONECT      CAW    3 CAJ  CBG  CAK
CONECT      CBG    4 CAW  FAG  FAH  FAF
CONECT      FAG    1 CBG
CONECT      FAH    1 CBG
CONECT      FAF    1 CBG
CONECT      CAK    3 CAW  CBA  H4
CONECT      CBA    3 CBB  CAK  CAZ
CONECT      CAZ    3 CBA  OAD  NAR
CONECT      OAD    1 CAZ
CONECT      NAR    2 CAZ  CAY
CONECT      CAY    3 SAV  NAR  NBF
CONECT      NBF    3 CAY  CAM  CAL
CONECT      CAM    4 NBF  CAO  H5   H6
CONECT      CAO    4 CAM  CBH  H7   H8
CONECT      CAL    4 NBF  CAN  H9   H10
CONECT      CAN    4 CAL  CBH  H11  H12
CONECT      CBH    4 CAO  CAN  OAT  OAS
CONECT      OAT    2 CBH  CBD
CONECT      OAS    2 CBH  CAP
CONECT      CAP    4 OAS  CBD  H13  H14
CONECT      CBD    4 OAT  CAP  CAA  H15
CONECT      CAA    4 CBD  H16  H17  H18
CONECT      H1     1 NBE
CONECT      H2     1 OAE
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CBD
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    0SK             46
HETNAM     0SK 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[
HETNAM   2 0SK 4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4
HETNAM   3 0SK -one
FORMUL      0SK    C17 H18 F3 N3 O4 S1

RESIDUE   0SL     39
CONECT      CAK    3 CAS  CAQ  H1
CONECT      CAS    3 CAK  CAI  CAR
CONECT      CAI    3 CAS  CAF  H2
CONECT      CAF    3 CAI  CAE  H3
CONECT      CAE    3 CAF  CAH  H4
CONECT      CAH    3 CAE  CAR  H5
CONECT      CAR    3 CAS  CAH  CAJ
CONECT      CAJ    3 CAR  CAG  H6
CONECT      CAG    3 CAJ  CAQ  H7
CONECT      CAQ    3 CAK  CAG  SAV
CONECT      SAV    4 CAQ  OAB  OAC  NAU
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      NAU    3 SAV  CAO  CAN
CONECT      CAO    4 NAU  CAT  H8   H9
CONECT      CAN    4 NAU  CAL  H10  H11
CONECT      CAL    4 CAN  CAM  H12  H13
CONECT      CAM    4 CAL  CAT  H14  H15
CONECT      CAT    4 CAO  CAM  CAP  H16
CONECT      CAP    3 CAT  OAD  OAA
CONECT      OAD    1 CAP
CONECT      OAA    2 CAP  H17
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 CAG
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAT
CONECT      H17    1 OAA
END   
HET    0SL             39
HETNAM     0SL (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic
HETNAM   2 0SL  acid
FORMUL      0SL    C16 H17 N1 O4 S1

RESIDUE   0SM     94
CONECT      C1     4 O3P  CBV H11C H12C
CONECT      C3     4 CBU H31C H32C H33C
CONECT      C4     4 C5   O4P H41C H42C
CONECT      C5     4 C4   N   H51C H52C
CONECT      C6     4 N   H61C H62C H63C
CONECT      C7     4 N   H71C H72C H73C
CONECT      C8     4 N   H81C H82C H83C
CONECT      C11    3 C12  O11  NBQ
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 CBU  H2
CONECT      O11    1 C11
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      NBQ    3 C11  CBV  HBQ
CONECT      O4P    2 C4   P
CONECT      CBV    4 C1   NBQ  CBU  HBV
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      CBU    4 C3   O2   CBV  HBU
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HBV    1 CBV
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      HBU    1 CBU
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HBQ    1 NBQ
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H2     1 O2
xxCONECT      H1P    1 O1P
END   
HET    0SM             94
HETSYN     0SM N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
HETNAM     0SM TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL
HETNAM   2 0SM -BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM
FORMUL      0SM    C27 H58 N2 O6 P1 1+

RESIDUE   0SN     62
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 C19  N16  O18
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C21  C19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H16    1 N16
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    0SN             62
HETNAM     0SN {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO
HETNAM   2 0SN PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
FORMUL      0SN    C25 H27 N3 O6 S1

RESIDUE   0SO     66
CONECT      O27    1 C25
CONECT      C25    3 O27  O26  N24
CONECT      O26    2 C25  C28
CONECT      C28    4 O26  C31  C30  C29
CONECT      C31    4 C28  H1   H2   H3
CONECT      C30    4 C28  H4   H5   H6
CONECT      C29    4 C28  H7   H8   H9
CONECT      N24    3 C25  C23  H34
CONECT      C23    4 N24  C22  H10  H35
CONECT      C22    4 C23  C21  H11  H12
CONECT      C21    4 C22  N19  H13  H14
CONECT      N19    3 C21  C18  H15
CONECT      C18    3 N19  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C11  H16
CONECT      C11    3 N17  C12  N8
CONECT      C12    3 C11  C10  H17
CONECT      C10    3 C12  C13  N9
CONECT      C13    4 C10  C16  C15  C14
CONECT      C16    4 C13  H18  H19  H20
CONECT      C15    4 C13  H21  H22  H23
CONECT      C14    4 C13  H24  H25  H26
CONECT      N9     2 C10  N8
CONECT      N8     3 C11  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H27
CONECT      C6     3 C4   C5   H28
CONECT      C5     3 C6   C3   H29
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H30  H31  H32
CONECT      C1     3 C2   C3   H33
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H10    1 C23
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N19
CONECT      H16    1 N17
CONECT      H17    1 C12
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C2
CONECT      H28    1 C6
CONECT      H29    1 C5
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C7
CONECT      H33    1 C1
CONECT      H34    1 N24
CONECT      H35    1 C23
END   
HET    0SO             66
HETNAM     0SO tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyr
HETNAM   2 0SO azol-5-yl]carbamoyl}amino)propyl]carbamate
FORMUL      0SO    C23 H35 N5 O3

RESIDUE   0SP     56
CONECT      OXT    2 P   HOXT
CONECT      P      4 OXT  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA1  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S1     2 S2   CG1
CONECT      S2     2 S1   CG2
CONECT      CA1    4 N6   CB1  HA1 HA1A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 S1   CB1  HG1 HG1A
CONECT      CA2    4 CB2  HA2 HA2A HA2B
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 S2   CB2  HG2 HG2A
xxCONECT     HOXT    1 OXT
xxCONECT     HOP1    1 OP1
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT     HA2B    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
END   
HET    0SP             56
HETNAM     0SP 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di
HETNAM   2 0SP hydrogen phosphate)
FORMUL      0SP    C16 H26 N5 O6 P1 S2

RESIDUE   0SQ     40
CONECT      O14    1 C12
CONECT      C12    3 O14  N13  N11
CONECT      N13    3 C12  H1   H2
CONECT      N11    3 C12  C1   H3
CONECT      C1     3 N11  C3   N2
CONECT      C3     3 C1   C5   H4
CONECT      C5     3 C3   C6   N4
CONECT      C6     4 C5   C9   C8   C7
CONECT      C9     4 C6   H5   H6   H7
CONECT      C8     4 C6   H8   H9   H10
CONECT      C7     4 C6   H11  H12  H13
CONECT      N4     2 C5   N2
CONECT      N2     3 C1   N4   C10
CONECT      C10    3 N2   C19  C16
CONECT      C19    3 C10  C18  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C18  C20  C15
CONECT      C20    4 C17  H16  H17  H18
CONECT      C15    3 C17  C16  H19
CONECT      C16    3 C10  C15  H20
CONECT      H1     1 N13
CONECT      H2     1 N13
CONECT      H3     1 N11
CONECT      H4     1 C3
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C15
CONECT      H20    1 C16
END   
HET    0SQ             40
HETNAM     0SQ 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      0SQ    C15 H20 N4 O1

RESIDUE   0SR     62
CONECT      O28    1 C17
CONECT      C17    3 O28  N16  N18
CONECT      N16    3 C17  C10  H1
CONECT      C10    3 N16  C11  N7
CONECT      C11    3 C10  C9   H2
CONECT      C9     3 C11  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12  H3   H4   H5
CONECT      C14    4 C12  H6   H7   H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      N8     2 C9   N7
CONECT      N7     3 C10  N8   C4
CONECT      C4     3 N7   C2   C6
CONECT      C2     3 C4   C1   H12
CONECT      C6     3 C4   C5   H13
CONECT      C5     3 C6   C3   H14
CONECT      C3     3 C5   C29  C1
CONECT      C29    4 C3   H15  H16  H17
CONECT      C1     3 C2   C3   H18
CONECT      N18    3 C17  C19  H19
CONECT      C19    4 N18  C20  H20  H21
CONECT      C20    4 C19  C21  H22  H23
CONECT      C21    4 C20  N22  H24  H25
CONECT      N22    3 C21  C27  C25
CONECT      C27    4 N22  C26  H27  H28
CONECT      C26    4 C27  O24  H29  H30
CONECT      O24    2 C26  C23
CONECT      C23    4 O24  C25  H31  H32
CONECT      C25    4 N22  C23  H33  H34
CONECT      H1     1 N16
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C2
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C1
CONECT      H19    1 N18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C25
CONECT      H34    1 C25
END   
HET    0SR             62
HETNAM     0SR 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0SR 3-(morpholin-4-yl)propyl]urea
FORMUL      0SR    C22 H33 N5 O2

RESIDUE   0SS     96
CONECT      O31    1 C29
CONECT      C29    3 O31  N30  N28
CONECT      N30    3 C29  C32  H1
CONECT      C32    3 N30  N35  C33
CONECT      N35    3 C32  C41  N36
CONECT      C41    3 N35  C46  C42
CONECT      C46    3 C41  C45  H2
CONECT      C45    3 C46  C44  H3
CONECT      C44    3 C45  C47  C43
CONECT      C47    4 C44  H4   H5   H6
CONECT      C43    3 C44  C42  H7
CONECT      C42    3 C41  C43  H8
CONECT      N36    2 N35  C34
CONECT      C34    3 N36  C37  C33
CONECT      C37    4 C34  C40  C39  C38
CONECT      C40    4 C37  H9   H10  H11
CONECT      C39    4 C37  H12  H13  H14
CONECT      C38    4 C37  H15  H16  H17
CONECT      C33    3 C32  C34  H18
CONECT      N28    3 C29  C27  H19
CONECT      C27    4 N28  C26  H20  H21
CONECT      C26    4 C27  N24  H22  H23
CONECT      N24    3 C26  C23  C25
CONECT      C23    4 N24  C21  H25  H26
CONECT      C21    4 C23  N19  H27  H28
CONECT      C25    4 N24  C22  H29  H30
CONECT      C22    4 C25  N19  H31  H32
CONECT      N19    3 C21  C22  C18
CONECT      C18    3 N19  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C10  H33
CONECT      C10    3 N17  C12  N8
CONECT      C12    3 C10  C11  H34
CONECT      C11    3 C12  C13  N9
CONECT      C13    4 C11  C16  C15  C14
CONECT      C16    4 C13  H35  H36  H37
CONECT      C15    4 C13  H38  H39  H40
CONECT      C14    4 C13  H41  H42  H43
CONECT      N9     2 C11  N8
CONECT      N8     3 C10  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H44
CONECT      C6     3 C4   C5   H45
CONECT      C5     3 C6   C3   H46
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H47  H48  H49
CONECT      C1     3 C2   C3   H50
CONECT      H1     1 N30
CONECT      H2     1 C46
CONECT      H3     1 C45
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C47
CONECT      H7     1 C43
CONECT      H8     1 C42
CONECT      H9     1 C40
CONECT      H10    1 C40
CONECT      H11    1 C40
CONECT      H12    1 C39
CONECT      H13    1 C39
CONECT      H14    1 C39
CONECT      H15    1 C38
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C33
CONECT      H19    1 N28
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 N17
CONECT      H34    1 C12
CONECT      H35    1 C16
CONECT      H36    1 C16
CONECT      H37    1 C16
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C15
CONECT      H41    1 C14
CONECT      H42    1 C14
CONECT      H43    1 C14
CONECT      H44    1 C2
CONECT      H45    1 C6
CONECT      H46    1 C5
CONECT      H47    1 C7
CONECT      H48    1 C7
CONECT      H49    1 C7
CONECT      H50    1 C1
END   
HET    0SS             96
HETNAM     0SS N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[
HETNAM   2 0SS 2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca
HETNAM   3 0SS rbamoyl}amino)ethyl]piperazine-1-carboxamide
FORMUL      0SS    C36 H49 N9 O2

RESIDUE   0ST     59
CONECT      O21    1 C18
CONECT      C18    3 O21  N17  N19
CONECT      N17    3 C18  C11  H1
CONECT      C11    3 N17  C12  N8
CONECT      C12    3 C11  C10  H2
CONECT      C10    3 C12  C13  N9
CONECT      C13    4 C10  C16  C15  C14
CONECT      C16    4 C13  H3   H4   H5
CONECT      C15    4 C13  H6   H7   H8
CONECT      C14    4 C13  H9   H10  H11
CONECT      N9     2 C10  N8
CONECT      N8     3 C11  N9   C4
CONECT      C4     3 N8   C2   C6
CONECT      C2     3 C4   C1   H12
CONECT      C6     3 C4   C5   H13
CONECT      C5     3 C6   C3   H14
CONECT      C3     3 C5   C7   C1
CONECT      C7     4 C3   H15  H16  H17
CONECT      C1     3 C2   C3   H18
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C22  H20  H21
CONECT      C22    4 C20  N23  H22  H23
CONECT      N23    3 C22  C28  C26
CONECT      C28    4 N23  C27  H25  H26
CONECT      C27    4 C28  O25  H27  H28
CONECT      O25    2 C27  C24
CONECT      C24    4 O25  C26  H29  H30
CONECT      C26    4 N23  C24  H31  H32
CONECT      H1     1 N17
CONECT      H2     1 C12
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C2
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C1
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C26
CONECT      H32    1 C26
END   
HET    0ST             59
HETNAM     0ST 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0ST 2-(morpholin-4-yl)ethyl]urea
FORMUL      0ST    C21 H31 N5 O2

RESIDUE   0SU     47
CONECT      O23    1 C18
CONECT      C18    3 O23  N19  N17
CONECT      N19    3 C18  C20  H1
CONECT      C20    4 N19  C21  H2   H3
CONECT      C21    4 C20  O22  H4   H5
CONECT      O22    2 C21  H6
CONECT      N17    3 C18  C10  H7
CONECT      C10    3 N17  C11  N7
CONECT      C11    3 C10  C9   H8
CONECT      C9     3 C11  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12  H9   H10  H11
CONECT      C14    4 C12  H12  H13  H14
CONECT      C13    4 C12  H15  H16  H17
CONECT      N8     2 C9   N7
CONECT      N7     3 C10  N8   C4
CONECT      C4     3 N7   C2   C6
CONECT      C2     3 C4   C1   H18
CONECT      C6     3 C4   C5   H19
CONECT      C5     3 C6   C3   H20
CONECT      C3     3 C5   C16  C1
CONECT      C16    4 C3   H21  H22  H23
CONECT      C1     3 C2   C3   H24
CONECT      H1     1 N19
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 O22
CONECT      H7     1 N17
CONECT      H8     1 C11
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C2
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C1
END   
HET    0SU             47
HETNAM     0SU 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(
HETNAM   2 0SU 2-hydroxyethyl)urea
FORMUL      0SU    C17 H24 N4 O2

RESIDUE   0SV     56
CONECT      O20    1 C18
CONECT      C18    3 O20  N19  N17
CONECT      N19    3 C18  C21  H1
CONECT      C21    4 N19  C22  H2   H3
CONECT      C22    4 C21  C23  H4   H5
CONECT      C23    4 C22  C24  H6   H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C25    4 C24  O26  H10  H11
CONECT      O26    2 C25  H12
CONECT      N17    3 C18  C1   H13
CONECT      C1     3 N17  N5   C2
CONECT      N5     3 C1   N4   C6
CONECT      N4     2 N5   C3
CONECT      C3     3 N4   C12  C2
CONECT      C12    4 C3   C15  C14  C13
CONECT      C15    4 C12  H14  H15  H16
CONECT      C14    4 C12  H17  H18  H19
CONECT      C13    4 C12  H20  H21  H22
CONECT      C2     3 C1   C3   H23
CONECT      C6     3 N5   C11  C10
CONECT      C11    3 C6   C9   H24
CONECT      C9     3 C11  C7   H25
CONECT      C7     3 C9   C16  C8
CONECT      C16    4 C7   H26  H27  H28
CONECT      C8     3 C7   C10  H29
CONECT      C10    3 C6   C8   H30
CONECT      H1     1 N19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 O26
CONECT      H13    1 N17
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C2
CONECT      H24    1 C11
CONECT      H25    1 C9
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C8
CONECT      H30    1 C10
END   
HET    0SV             56
HETNAM     0SV 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(
HETNAM   2 0SV 5-hydroxypentyl)urea
FORMUL      0SV    C20 H30 N4 O2

RESIDUE   0SW     34
CONECT      N11    3 C10  C12  H1
CONECT      C10    3 N11  C2   N8
CONECT      C2     3 C10  C4   C1
CONECT      C4     3 C2   C6   H2
CONECT      C6     3 C4   C5   H3
CONECT      C5     3 C6   C3   H4
CONECT      C3     3 C5   C1   H5
CONECT      N8     2 C10  C7
CONECT      C7     3 N8   N9   H6
CONECT      N9     2 C7   C1
CONECT      C1     3 C2   C3   N9
CONECT      C12    4 N11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    3 C13  C19  C17
CONECT      C19    3 C14  C18  H11
CONECT      C18    3 C19  C16  H12
CONECT      C16    3 C18  C15  H13
CONECT      C15    3 C16  C17  H14
CONECT      C17    3 C14  C15  H15
CONECT      H1     1 N11
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C17
END   
HET    0SW             34
HETNAM     0SW N-(2-phenylethyl)quinazolin-4-amine
FORMUL      0SW    C16 H15 N3

RESIDUE   0SX     32
CONECT      CAH    4 CAF  CAT  H1   H2
CONECT      CAF    4 CAH  CAG  H3   H4
CONECT      CAG    4 CAF  NAJ  H5   H6
CONECT      NAJ    3 CAG  CAT  H7
CONECT      CAT    4 CAH  NAJ  CAN  H9
CONECT      CAN    3 CAT  NAI  NAK
CONECT      NAI    2 CAN  CAR
CONECT      CAR    3 NAI  CAQ  CAS
CONECT      CAQ    3 CAR  CAE  CAP
CONECT      CAE    3 CAQ  CAM  H10
CONECT      CAM    3 CAE  CL   CAC
CONECT      CL     1 CAM
CONECT      CAC    3 CAM  CAD  H11
CONECT      CAD    3 CAC  CAP  H12
CONECT      CAP    3 CAQ  CAD  OAL
CONECT      OAL    2 CAP  CAS
CONECT      CAS    3 CAR  OAL  CAO
CONECT      CAO    3 CAS  OAA  NAK
CONECT      OAA    1 CAO
CONECT      NAK    3 CAN  CAO  H13
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 NAJ
CONECT      H9     1 CAT
CONECT      H10    1 CAE
CONECT      H11    1 CAC
CONECT      H12    1 CAD
CONECT      H13    1 NAK
END   
HET    0SX             32
HETNAM     0SX 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyr
HETNAM   2 0SX imidin-4(3H)-one
FORMUL      0SX    C14 H12 Cl1 N3 O2

RESIDUE   0SY     27
CONECT      CAF    3 CAO  CAN  H1
CONECT      CAO    3 CAF  CAL  CAP
CONECT      CAL    3 CAO  OAA  NAJ
CONECT      OAA    1 CAL
CONECT      NAJ    3 CAL  CAG  H2
CONECT      CAG    4 NAJ  CAH  H3   H10
CONECT      CAH    4 CAG  CAP  H4   H11
CONECT      CAP    3 CAO  CAH  NAK
CONECT      NAK    3 CAP  CAN  H5
CONECT      CAN    3 CAF  NAK  CAM
CONECT      CAM    3 CAN  CAD  CAE
CONECT      CAD    3 CAM  CAB  H6
CONECT      CAB    3 CAD  NAI  H7
CONECT      NAI    2 CAB  CAC
CONECT      CAC    3 NAI  CAE  H8
CONECT      CAE    3 CAM  CAC  H9
CONECT      H1     1 CAF
CONECT      H2     1 NAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 NAK
CONECT      H6     1 CAD
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAE
CONECT      H10    1 CAG
CONECT      H11    1 CAH
END   
HET    0SY             27
HETNAM     0SY 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]py
HETNAM   2 0SY ridin-4-one
FORMUL      0SY    C12 H11 N3 O1

RESIDUE   0SZ     37
CONECT      OAA    2 CAP  H1
CONECT      CAP    3 OAA  OAD  CAQ
CONECT      OAD    1 CAP
CONECT      CAQ    3 CAP  CAL  CAH
CONECT      CAL    3 CAQ  CAT  H2
CONECT      CAH    3 CAQ  CAG  H3
CONECT      CAG    3 CAH  CAK  H4
CONECT      CAK    3 CAG  CAT  H5
CONECT      CAT    3 CAL  CAK  SAV
CONECT      SAV    4 CAT  OAB  OAC  NAU
CONECT      OAB    1 SAV
CONECT      OAC    1 SAV
CONECT      NAU    3 SAV  CAN  CAO
CONECT      CAN    4 NAU  CAM  H6   H7
CONECT      CAM    4 CAN  CAR  H8   H9
CONECT      CAR    3 CAM  CAI  CAS
CONECT      CAI    3 CAR  CAE  H10
CONECT      CAE    3 CAI  CAF  H11
CONECT      CAF    3 CAE  CAJ  H12
CONECT      CAJ    3 CAF  CAS  H13
CONECT      CAS    3 CAR  CAJ  CAO
CONECT      CAO    4 NAU  CAS  H14  H15
CONECT      H1     1 OAA
CONECT      H2     1 CAL
CONECT      H3     1 CAH
CONECT      H4     1 CAG
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAI
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAJ
CONECT      H14    1 CAO
CONECT      H15    1 CAO
END   
HET    0SZ             37
HETNAM     0SZ 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
FORMUL      0SZ    C16 H15 N1 O4 S1

RESIDUE   0T0     41
CONECT      CAN    4 CAM  NAV  H1   H2
CONECT      CAM    4 CAN  CAT  H3   H4
CONECT      CAT    3 CAM  CAJ  CAU
CONECT      CAJ    3 CAT  CAE  H5
CONECT      CAE    3 CAJ  CAF  H6
CONECT      CAF    3 CAE  CAK  H7
CONECT      CAK    3 CAF  CAU  H8
CONECT      CAU    3 CAT  CAK  CAO
CONECT      CAO    4 CAU  NAV  H9   H10
CONECT      NAV    3 CAN  CAO  SAW
CONECT      SAW    4 NAV  OAC  OAD  CAS
CONECT      OAC    1 SAW
CONECT      OAD    1 SAW
CONECT      CAS    3 SAW  CAL  CAI
CONECT      CAL    3 CAS  CAR  H11
CONECT      CAI    3 CAS  CAG  H12
CONECT      CAG    3 CAI  CAH  H13
CONECT      CAH    3 CAG  CAR  H14
CONECT      CAR    3 CAL  CAH  CAQ
CONECT      CAQ    3 CAR  OAB  NAP
CONECT      OAB    1 CAQ
CONECT      NAP    3 CAQ  CAA  H15
CONECT      CAA    4 NAP  H16  H17  H18
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAJ
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAK
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAL
CONECT      H12    1 CAI
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 NAP
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    0T0             41
HETNAM     0T0 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylben
HETNAM   2 0T0 zamide
FORMUL      0T0    C17 H18 N2 O3 S1

RESIDUE   0T1     86
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5M  N9A
CONECT      C5M    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5M  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H5
CONECT      C2B    4 C1B  O2B  C3B  H6
CONECT      O2B    2 C2B  H7
CONECT      C3B    4 C2B  O3B  C4B  H8
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H9
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  H10
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  H14
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  H15
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H16  H17
CONECT      CDP    4 CBP  H18  H19  H20
CONECT      CEP    4 CBP  H21  H22  H23
CONECT      CAP    4 CBP  OAP  C9P  H24
CONECT      OAP    2 CAP  H25
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H26
CONECT      C7P    4 N8P  C6P  H27  H28
CONECT      C6P    4 C7P  C5P  H29  H30
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H31
CONECT      C3P    4 N4P  C2P  H32  H33
CONECT      C2P    4 C3P  C1P  H34  H35
CONECT      C1P    4 C2P  H36  H37  H38
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 C1B
CONECT      H6     1 C2B
CONECT      H7     1 O2B
CONECT      H8     1 C3B
CONECT      H9     1 O7A
xxCONECT      H10    1 O9A
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O4A
CONECT      H16    1 CCP
CONECT      H17    1 CCP
CONECT      H18    1 CDP
CONECT      H19    1 CDP
CONECT      H20    1 CDP
CONECT      H21    1 CEP
CONECT      H22    1 CEP
CONECT      H23    1 CEP
CONECT      H24    1 CAP
CONECT      H25    1 OAP
CONECT      H26    1 N8P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 C6P
CONECT      H30    1 C6P
CONECT      H31    1 N4P
CONECT      H32    1 C3P
CONECT      H33    1 C3P
CONECT      H34    1 C2P
CONECT      H35    1 C2P
CONECT      H36    1 C1P
CONECT      H37    1 C1P
CONECT      H38    1 C1P
END   
HET    0T1             86
HETSYN     0T1 DETHIACOENZYME A
HETNAM     0T1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 0T1 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 0T1 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 0T1 idene-3-(propylamino)propyl]amino]butyl] hydrogen phosp
HETNAM   5 0T1 hate
FORMUL      0T1    C22 H38 N7 O16 P3

RESIDUE   0T3     30
CONECT      C01    4 C02  C09  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    4 C02  N04  C10  H5
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  N06  H6
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H7
CONECT      C08    3 N04  C07  C09
CONECT      C09    4 C01  C08  H8   H9
CONECT      C10    3 C03  C11  C15
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C10  C14  H13
CONECT      C16    2 C13  N17
CONECT      N17    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C05
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C09
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C15
END   
HET    0T3             30
HETSYN     0T3 fadrozole
HETNAM     0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]be
HETNAM   2 0T3 nzonitrile
FORMUL      0T3    C14 H13 N3

RESIDUE   0T4     38
CONECT      O15    1 C14
CONECT      C14    3 O15  C4   N13
CONECT      C4     3 C14  C5   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   F29  F27  F28
CONECT      F29    1 C7
CONECT      F27    1 C7
CONECT      F28    1 C7
CONECT      C1     3 C6   C2   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N8
CONECT      N8     3 C2   O10 H141
CONECT      O10    2 N8  H151
CONECT      N13    3 C14  C12  H6
CONECT      C12    4 N13  C13  C20  H7
CONECT      C13    4 C12  H8   H9   H10
CONECT      C20    3 C12  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  H15
CONECT      H1     1 C5
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H6     1 N13
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT     H141    1 N8
CONECT     H151    1 O10
END   
HET    0T4             38
HETNAM     0T4 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromet
HETNAM   2 0T4 hyl)benzamide
FORMUL      0T4    C16 H15 F3 N2 O2

RESIDUE   0T5     37
CONECT      O38    1 N8
CONECT      N8     3 O38  O10  C2
CONECT      O10    1 N8
CONECT      C2     3 N8   C1   C3
CONECT      C1     3 C2   C6   H11
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   F28  F27  F29
CONECT      F28    1 C7
CONECT      F27    1 C7
CONECT      F29    1 C7
CONECT      C5     3 C6   C4   H51
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   C14
CONECT      C14    3 C4   O15  N13
CONECT      O15    1 C14
CONECT      N13    3 C14  C12 H131
CONECT      C12    4 N13  C13  C20 H121
CONECT      C13    4 C12 H132 H134 H133
CONECT      C20    3 C12  C25  C21
CONECT      C25    3 C20  C24 H251
CONECT      C24    3 C25  C23 H241
CONECT      C23    3 C24  C22 H231
CONECT      C22    3 C23  C21 H221
CONECT      C21    3 C20  C22 H211
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H31    1 C3
CONECT     H131    1 N13
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H134    1 C13
CONECT     H133    1 C13
CONECT     H251    1 C25
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     H221    1 C22
CONECT     H211    1 C21
END   
HET    0T5             37
HETNAM     0T5 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benza
HETNAM   2 0T5 mide
FORMUL      0T5    C16 H13 F3 N2 O3

RESIDUE   0T6     40
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C4
CONECT      C4     3 N2   C5   C16
CONECT      C5     3 C4   N3   C13
CONECT      N3     3 C3   C5   C6
CONECT      C6     3 N3   N4   C7
CONECT      N4     2 C2   C6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  CL1
CONECT      CL1    1 C12
CONECT      C13    3 C5   C14  H8
CONECT      C14    3 C13  C15  O2
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C4   C15  O1
CONECT      O1     2 C16  C17
CONECT      C17    4 O1   H10  H11  H12
CONECT      O2     2 C14  C18
CONECT      C18    4 O2   H13  H14  H15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
END   
HET    0T6             40
HETNAM     0T6 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c]
HETNAM   2 0T6 [1,2,4]benzotriazine
FORMUL      0T6    C18 H15 Cl1 N4 O2

RESIDUE   0T7     54
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     3 C3   N1   N2
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C6   C25
CONECT      C6     3 C5   N2   C13
CONECT      N2     3 C4   C6   C7
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  N3
CONECT      N3     2 C12  C13
CONECT      C13    3 C6   N3   C14
CONECT      C14    4 C13  H11  H12  H13
CONECT      O1     2 C10  C15
CONECT      C15    4 O1   C16  H14  H15
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  N4
CONECT      N4     2 C16  C24
CONECT      C25    4 C5   H22  H23  H24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
END   
HET    0T7             54
HETNAM     0T7 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1
HETNAM   2 0T7 ,5-a]quinoxaline
FORMUL      0T7    C25 H24 N4 O1

RESIDUE   0T8     66
CONECT      N1     2 C5   C1
CONECT      N3     2 C5   C3
CONECT      C4     3 N4   O1   C2
CONECT      C5     3 N1   N3   N5
CONECT      C6     4 C7   C8   N2   H6
CONECT      C7     4 C6   C11  H7   H7A
CONECT      C8     4 C6   C12  H8   H8A
CONECT      C10    4 N5   C14  H10 H10A
CONECT      C13    4 C15  C9   H13 H13A
CONECT      C15    4 C13  N6   H15 H15A
CONECT      C20    3 C24  O25  N6
CONECT      C21    4 C26  N6   H21 H21A
CONECT      C22    3 N7   C18  H22
CONECT      C24    4 C20  C26  H24 H24A
CONECT      C26    4 C21  C24  H26 H26A
CONECT      O25    1 C20
CONECT      N6     3 C15  C20  C21
CONECT      C9     4 C13  N4   H9   H9A
CONECT      N4     3 C4   C9   HN4
CONECT      O1     1 C4
CONECT      C2     3 C4   C1   C3
CONECT      C1     3 N1   C2   N2
CONECT      N2     3 C6   C1   HN2
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C11    4 C7   C12  H11 H11A
CONECT      C3     3 N3   C2   H3
CONECT      N5     3 C5   C10  HN5
CONECT      C14    4 C10  C16  H14 H14A
CONECT      C16    3 C14  C19  C18
CONECT      C19    3 C16  C23  H19
CONECT      C23    3 C19  N7   H23
CONECT      N7     2 C22  C23
CONECT      C18    3 C22  C16  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN4    1 N4
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H18    1 C18
END   
HET    0T8             66
HETNAM     0T8 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]
HETNAM   2 0T8 -2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxami
HETNAM   3 0T8 de
FORMUL      0T8    C24 H33 N7 O2

RESIDUE   0T9     75
CONECT      C2     4 C6   C1   H1   H2
CONECT      C4     3 C5   C3   C11
CONECT      C5     4 C4   C6   C8   C7
CONECT      C6     4 C2   C5   H3   H4
CONECT      C8     4 C5   C12  C9   H5
CONECT      C16    4 C14  H6   H7   H8
CONECT      C14    4 C16  C13  C15  C17
CONECT      C13    4 C14  C12  H9   H10
CONECT      C12    4 C8   C13  H11  H12
CONECT      C7     4 C5   H13  H14  H15
CONECT      C1     4 C2   O1   C3   H16
CONECT      O1     2 C1   H17
CONECT      C3     4 C4   C1   H18  H19
CONECT      C11    3 C4   C10  H20
CONECT      C10    4 C11  C9   H21  H22
CONECT      C9     4 C8   C10  C15  H23
CONECT      C15    4 C14  C9   C21  H24
CONECT      C21    4 C15  C18  H25  H26
CONECT      C18    3 C21  O2   C17
CONECT      O2     1 C18
CONECT      C17    4 C14  C18  C19  H27
CONECT      C19    4 C17  C22  C20  H28
CONECT      C22    4 C19  H29  H30  H31
CONECT      C20    3 C19  O3   C23
CONECT      O3     1 C20
CONECT      C23    4 C20  C24  H32  H33
CONECT      C24    4 C23  C25  H34  H35
CONECT      C25    4 C24  C27  C26  H36
CONECT      C27    4 C25  H37  H38  H39
CONECT      C26    4 C25  C28  H40  H41
CONECT      C28    4 C26  H42  H43  H44
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C1
CONECT      H17    1 O1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C11
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C9
CONECT      H24    1 C15
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C17
CONECT      H28    1 C19
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 C25
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 C28
END   
HET    0T9             75
HETNAM     0T9  (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17
HETNAM   2 0T9 -[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11
HETNAM   3 0T9 ,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenant
HETNAM   4 0T9 hren-16-one
FORMUL      0T9    C28 H44 O3

RESIDUE   0TA     41
CONECT      N1     3 C2   H5   H4
CONECT      N3     3 C4   C9   C3
CONECT      C4     4 N3   C5   C8   H6
CONECT      C5     4 C4   C6   H8   H7
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H12  H11
CONECT      C8     4 C4   C7   H13  H14
CONECT      C10    3 C13  C9   C11
CONECT      C13    3 C10  C15  C14
CONECT      C15    3 C13  N5   H17
CONECT      O      1 C9
CONECT      C9     3 N3   C10  O
CONECT      N5     3 C15  N4   H
CONECT      N4     2 N5   C14
CONECT      C14    3 C13  N4   H16
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C1   C3
CONECT      C1     3 C12  C    N
CONECT      C      4 C1   H2   H1   H3
CONECT      C3     3 N3   C12  N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N
CONECT      N      2 C1   C2
CONECT      H5     1 N1
CONECT      H4     1 N1
CONECT      H6     1 C4
CONECT      H8     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H12    1 C7
CONECT      H11    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H17    1 C15
CONECT      H      1 N5
CONECT      H16    1 C14
CONECT      H15    1 C11
CONECT      H2     1 C
CONECT      H1     1 C
CONECT      H3     1 C
END   
HET    0TA             41
HETNAM     0TA 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrid
HETNAM   2 0TA o[2,3-d]pyrimidin-7(8H)-one
FORMUL      0TA    C16 H18 N6 O1

RESIDUE   0TB     46
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   C8
CONECT      C8     4 C6   H1   H2   H3
CONECT      C13    3 C15  C11  C12
CONECT      C15    3 C13  C20  C16
CONECT      C17    3 C16  C18  F27
CONECT      C20    3 C15  N19  H4
CONECT      C22    4 O21  H5   H6   H7
CONECT      C24    4 C23  C25  H8   H9
CONECT      C26    4 N10  C25  H10  H11
CONECT      C2     3 N1   N3   N7
CONECT      N7     3 C2   H12  H13
CONECT      N9     3 C4   N10  C12
CONECT      N10    3 C26  N9   C23
CONECT      C11    3 C5   C13  H14
CONECT      C12    3 C13  N9   O14
CONECT      O14    1 C12
CONECT      C16    3 C15  C17  H15
CONECT      C18    3 C17  N19  O21
CONECT      N19    2 C20  C18
CONECT      O21    2 C22  C18
CONECT      C23    4 C24  N10  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      F27    1 C17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C20
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H14    1 C11
CONECT      H15    1 C16
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
END   
HET    0TB             46
HETNAM     0TB 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(
HETNAM   2 0TB pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      0TB    C18 H19 F1 N6 O2

RESIDUE   0TD     20
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CSB    4 SB   H3   H5   H8
CONECT      SB     2 CSB  CB
CONECT      CB     4 CA   SB   CG   H6
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG   H7
CONECT      OD1    1 CG
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 OD2
CONECT      OXT    2 C    H9
CONECT      H3     1 CSB
CONECT      H5     1 CSB
CONECT      H8     1 CSB
CONECT      H9     1 OXT
END   
HET    0TD             20
HETNAM     0TD (3S)-3-(methylsulfanyl)-L-aspartic acid
FORMUL      0TD    C5 H9 N1 O4 S1

RESIDUE   0TE     32
CONECT      CL1    1 CU1
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C5   CU1
CONECT      S1     2 C12  CU1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C7   C11
CONECT      S2     2 C12  C13
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 N4   C6   CU1
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 N3   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 N2   C10  H8
CONECT      C12    3 S1   S2   N4
CONECT      C13    4 S2   H9   H10  H11
CONECT      CU1    4 CL1  N1   S1   N3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
END   
HET    0TE             32
HETNAM     0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl
HETNAM   2 0TE (pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydra
HETNAM   3 0TE zonate}copper
FORMUL      0TE    C13 H11 Cl1 Cu1 N4 S2

RESIDUE   0TF     42
CONECT      O18    1 C11
CONECT      C11    3 O18  C12  N6
CONECT      C12    4 C11  C14  N13  H1
CONECT      C14    4 C12  C15  H2   H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  N17  H6   H7
CONECT      N17    3 C16  H8   H9
CONECT      N13    3 C12  H11  H12
CONECT      N6     3 C11  C5   H14
CONECT      C5     4 N6   C4   H15  H16
CONECT      C4     4 C5   C3   H17  H18
CONECT      C3     4 C4   C2   H19  H20
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N7   C8   H23
CONECT      N7     3 C1   H24  H25
CONECT      C8     3 C1   O10  O9
CONECT      O10    2 C8   H27
CONECT      O9     1 C8
CONECT      H1     1 C12
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H11    1 N13
CONECT      H12    1 N13
CONECT      H14    1 N6
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C1
CONECT      H24    1 N7
CONECT      H25    1 N7
CONECT      H27    1 O10
END   
HET    0TF             42
HETNAM     0TF N~6~-D-ornithyl-L-lysine
FORMUL      0TF    C11 H24 N4 O3

RESIDUE   0TH     29
CONECT      C15    3 O1   C5   OXT
CONECT      O1     1 C15
CONECT      C1     4 O2   C5   C3   H1
CONECT      O2     2 C1   HO2
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   H71  H72  H73
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      OXT    2 C15  HXT
CONECT      HXT    1 OXT
END   
HET    0TH             29
HETNAM     0TH N-(propylsulfonyl)-D-threonine
FORMUL      0TH    C7 H15 N1 O5 S1

RESIDUE   0TJ     39
CONECT      BR1    1 CAM
CONECT      CAM    3 BR1  CAK  CAO
CONECT      CAK    3 CAM  BR2  CAL
CONECT      BR2    1 CAK
CONECT      CAL    3 CAK  BR3  CAN
CONECT      BR3    1 CAL
CONECT      CAN    3 CAL  BR4  CAP
CONECT      BR4    1 CAN
CONECT      CAP    3 CAN  CAO  N
CONECT      CAO    3 CAM  CAP  NAI
CONECT      NAI    2 CAO  CAG
CONECT      CAG    3 NAI  N    H1
CONECT      N      3 CAP  CAG  CA
CONECT      CA     4 N    C    H2   H3
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C    H4   C1
CONECT      H1     1 CAG
CONECT      H2     1 CA
CONECT      H3     1 CA
CONECT      H4     1 NAA
CONECT      C1     4 NAA  C2   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   H13  H14  C6
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      C6     3 C5   O1   H15
CONECT      O1     1 C6
CONECT      H15    1 C6
END   
HET    0TJ             39
HETNAM     0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-
HETNAM   2 0TJ yl)acetamide
FORMUL      0TJ    C15 H15 Br4 N3 O2

RESIDUE   0TK     26
CONECT      C1     4 C2   C8   N7   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      O12    2 P11  H6
CONECT      P11    4 O12  O13  O14  O10
CONECT      O13    2 P11  H7
CONECT      O14    1 P11
CONECT      O10    2 P11  C8
CONECT      C8     3 C1   O10  O9
CONECT      O9     1 C8
CONECT      N7     3 C1   H8   H9
CONECT      C4     4 C3   N5   H11  H12
CONECT      N5     3 C4   H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O12
CONECT      H7     1 O13
CONECT      H8     1 N7
CONECT      H9     1 N7
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 N5
CONECT      H14    1 N5
END   
HET    0TK             26
HETSYN     0TK phosphorylated D-ornithine
HETNAM     0TK (2R)-2,5-diaminopentanoyl dihydrogen phosphate
FORMUL      0TK    C5 H13 N2 O5 P1

RESIDUE   0TM     47
CONECT      C14    4 O1   H1   H2   H3
CONECT      O1     2 C14  C5
CONECT      C5     3 O1   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   O2   C1
CONECT      O2     2 C6   C17
CONECT      C17    4 O2   H5   H6   H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   CL   C3
CONECT      CL     1 C2
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   N1   C9
CONECT      N1     2 C7   C8
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  C11
CONECT      C13    2 C12  N4
CONECT      N4     1 C13
CONECT      C11    3 C12  N3   H9
CONECT      N3     3 C11  C10  H10
CONECT      C10    3 C9   N3   N2
CONECT      N2     2 C10  C8
CONECT      C8     3 N1   N2   S
CONECT      S      2 C8   C15
CONECT      C15    4 S    C16  H11  H12
CONECT      C16    3 C15  O3   N5
CONECT      O3     1 C16
CONECT      N5     3 C16  C18  C19
CONECT      C18    4 N5   H13  H14  H15
CONECT      C19    4 N5   H16  H17  H18
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C4
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C1
CONECT      H9     1 C11
CONECT      H10    1 N3
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
END   
HET    0TM             47
HETNAM     0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo
HETNAM   2 0TM [2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
FORMUL      0TM    C19 H18 Cl1 N5 O3 S1

RESIDUE   0TN     77
CONECT      C1     3 N2   C5   C10
CONECT      N1     3 RU   C10  C12
CONECT      C2     3 N2   C3   H1
CONECT      N2     3 RU   C1   C2
CONECT      C3     3 C2   C4   H2
CONECT      N3     2 C6   C15
CONECT      C4     3 C3   C5   H3
CONECT      N4     2 C7   C13
CONECT      C5     3 C1   C4   C6
CONECT      N5     3 RU   C19  C20
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 N4   C6   C8
CONECT      C8     3 C7   C9   C10
CONECT      N8     3 RU   C26  C28
CONECT      C9     3 C8   C11  H4
CONECT      N9     3 RU   C29  C30
CONECT      C10    3 C1   N1   C8
CONECT      C11    3 C9   C12  H5
CONECT      C12    3 N1   C11  H6
CONECT      N12    3 RU   C36  C38
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  C18  H7
CONECT      C15    3 N3   C13  C16
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C14  C17  H10
CONECT      C19    3 N5   C22  C26
CONECT      C20    3 N5   C21  H11
CONECT      C21    3 C20  C41  H12
CONECT      C22    3 C19  C23  C41
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  C42
CONECT      C26    3 N8   C19  C25
CONECT      C27    3 C28  C42  H15
CONECT      C28    3 N8   C27  H16
CONECT      C29    3 N9   C32  C36
CONECT      C30    3 N9   C31  H17
CONECT      C31    3 C30  C43  H18
CONECT      C32    3 C29  C33  C43
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C33  C35  H20
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 N12  C29  C35
CONECT      C37    3 C38  C44  H21
CONECT      C38    3 N12  C37  H22
CONECT      C41    3 C21  C22  H23
CONECT      C42    3 C25  C27  H24
CONECT      C43    3 C31  C32  H25
CONECT      C44    3 C35  C37  H26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C37
CONECT      H22    1 C38
CONECT      H23    1 C41
CONECT      H24    1 C42
CONECT      H25    1 C43
CONECT      H26    1 C44
END   
HET    0TN             77
HETNAM     0TN Delta-Ru(phen)2(dppz) complex
FORMUL      0TN    C42 H26 N8 Ru1

RESIDUE   0TO     36
CONECT      C21    3 C20  C19  H1
CONECT      C20    3 C21  CL   C18
CONECT      CL     1 C20
CONECT      C18    3 C20  C7   H2
CONECT      C19    3 C21  C17  H3
CONECT      C17    3 C19  C7   H4
CONECT      C7     3 C18  C17  N6
CONECT      N6     3 C7   C4   H5
CONECT      C4     3 N6   N5   C2
CONECT      N5     2 C4   C8
CONECT      C8     3 N5   N9   H6
CONECT      N9     2 C8   C1
CONECT      C2     3 C4   C1   C3
CONECT      C1     3 N9   C2   C15
CONECT      C3     3 C2   C10  H7
CONECT      C10    3 C3   O11  C12
CONECT      O11    2 C10  C14
CONECT      C14    4 O11  H8   H9   H10
CONECT      C12    3 C10  C15  O13
CONECT      C15    3 C1   C12  H11
CONECT      O13    2 C12  C16
CONECT      C16    4 O13  H12  H13  H14
CONECT      H1     1 C21
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C17
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C3
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
END   
HET    0TO             36
HETNAM     0TO N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine
FORMUL      0TO    C16 H14 Cl1 N3 O2

RESIDUE   0TP     46
CONECT      C1     4 O1   C6   H1   H1A
CONECT      N1     2 C10  C13
CONECT      O1     2 C1   C3
CONECT      S1     2 C9   C14
CONECT      C2     3 C16  C17  H2
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C12
CONECT      C3     4 O1   C4   H3   H3A
CONECT      N3     3 C12  C15  HN3
CONECT      C4     4 C3   N4   H4   H4A
CONECT      N4     3 C4   C6   C18
CONECT      C5     3 C18  C19  H5
CONECT      C6     4 C1   N4   H6   H6A
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   N2   C8
CONECT      C11    3 C9   C12  C13
CONECT      C12    3 O2   N3   C11
CONECT      C13    3 N1   C11  H13
CONECT      C14    3 S1   C7   C16
CONECT      C15    4 N3   H15 H15A H15B
CONECT      C16    3 C2   C14  C19
CONECT      C17    3 C2   C18  H17
CONECT      C18    3 N4   C5   C17
CONECT      C19    3 C5   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    0TP             46
HETNAM     0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2
HETNAM   2 0TP -c]pyridine-7-carboxamide
FORMUL      0TP    C19 H20 N4 O2 S1

RESIDUE   0TQ     87
CONECT      O8     1 C34
CONECT      C34    3 O8   N3   C35
CONECT      N3     3 C34  C31  H1
CONECT      C35    3 C34  C36  C32
CONECT      C36    3 C35  C37  N4
CONECT      C37    4 C36  H2   H3   H4
CONECT      N4     3 C36  C38  H5
CONECT      C38    4 N4   H6   H7   H8
CONECT      C32    3 C35  C31  C33
CONECT      C31    3 N3   C32  C30
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C28  H10
CONECT      C33    3 C32  C28  H11
CONECT      C28    3 C29  C33  S1
CONECT      S1     4 C28  O4   O5   N2
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N2     3 S1   C15  C14
CONECT      C15    4 N2   C16  H12  H13
CONECT      C16    4 C15  C24  C23  H14
CONECT      C24    4 C16  H15  H16  H17
CONECT      C23    4 C16  H18  H19  H20
CONECT      C14    4 N2   C6   H21  H22
CONECT      C6     4 C14  O3   C5   H23
CONECT      O3     2 C6   H24
CONECT      C5     4 C6   C7   N1   H25
CONECT      C7     4 C5   C8   H26  H27
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   C12  H28
CONECT      C12    3 C10  C13  H29
CONECT      C13    3 C12  C11  H30
CONECT      C11    3 C13  C9   H31
CONECT      C9     3 C8   C11  H32
CONECT      N1     3 C5   C3   H33
CONECT      C3     3 N1   O2   O1
CONECT      O2     1 C3
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   C2   C1   H34
CONECT      C2     4 C4   C26  C25  H35
CONECT      C26    4 C2   C27  H36  H37
CONECT      C27    4 C26  O7   H38  H39
CONECT      O7     2 C27  C25
CONECT      C25    4 C2   O7   O6   H40
CONECT      O6     2 C25  C1
CONECT      C1     4 C4   O6   H41  H42
CONECT      H1     1 N3
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C37
CONECT      H5     1 N4
CONECT      H6     1 C38
CONECT      H7     1 C38
CONECT      H8     1 C38
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C33
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C6
CONECT      H24    1 O3
CONECT      H25    1 C5
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C10
CONECT      H29    1 C12
CONECT      H30    1 C13
CONECT      H31    1 C11
CONECT      H32    1 C9
CONECT      H33    1 N1
CONECT      H34    1 C4
CONECT      H35    1 C2
CONECT      H36    1 C26
CONECT      H37    1 C26
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C25
CONECT      H41    1 C1
CONECT      H42    1 C1
END   
HET    0TQ             87
HETNAM     0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-
HETNAM   2 0TQ hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2
HETNAM   3 0TQ ,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino
HETNAM   4 0TQ ]-1-phenylbutan-2-yl}carbamate
FORMUL      0TQ    C32 H42 N4 O8 S1

RESIDUE   0TR     15
CONECT      CA1    3 OA1  CA2  CA6
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  CB3  HA3
CONECT      CB3    3 CA3  CAE  HB3
CONECT      CA5    3 CA6  CAE  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CAE    3 CB3  CA5  HAE
CONECT      HA6    1 CA6
CONECT      HA2    1 OA2
CONECT      HAE    1 CAE
CONECT      HA5    1 CA5
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
END   
HET    0TR             15
HETSYN     0TR TROPOLONE
HETNAM     0TR 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE
FORMUL      0TR    C7 H6 O2

RESIDUE   0TS    108
CONECT      C1A    4 C2A  O5A  S1A  H1
CONECT      C2A    4 C1A  C3A  O2A  H2
CONECT      C3A    4 C2A  C4A  O3A  H3
CONECT      C4A    4 C3A  C5A  O4A  H4
CONECT      C5A    4 C4A  C6A  O5A  H5
CONECT      C6A    4 C5A  O6A  H6   H7
CONECT      O2A    2 C2A  H8
CONECT      O3A    2 C3A  H9
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H10
CONECT      C1B    4 O4A  C2B  O5B  H11
CONECT      C2B    4 C1B  C3B  O2B  H12
CONECT      C3B    4 C2B  C4B  O3B  H13
CONECT      C4B    4 C3B  C5B  S4B  H14
CONECT      C5B    4 C4B  C6B  O5B  H15
CONECT      C6B    4 C5B  O6B  H16  H17
CONECT      O2B    2 C2B  H18
CONECT      O3B    2 C3B  H19
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H20
CONECT      C1C    4 C2C  O5C  S4B  H21
CONECT      C2C    4 C1C  C3C  O2C  H22
CONECT      C3C    4 C2C  C4C  O3C  H23
CONECT      C4C    4 C3C  C5C  O4C  H24
CONECT      C5C    4 C4C  C6C  O5C  H25
CONECT      C6C    4 C5C  O6C  H26  H27
CONECT      O2C    2 C2C  H28
CONECT      O3C    2 C3C  H29
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C  H30
CONECT      C1D    4 O4C  C2D  O5D  H31
CONECT      C2D    4 C1D  C3D  O2D  H32
CONECT      C3D    4 C2D  C4D  O3D  H33
CONECT      C4D    4 C3D  C5D  S4D  H34
CONECT      C5D    4 C4D  C6D  O5D  H35
CONECT      C6D    4 C5D  O6D  H36  H37
CONECT      O2D    2 C2D  H38
CONECT      O3D    2 C3D  H39
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D  H40
CONECT      O4E    2 C4E  H41
CONECT      C4E    4 O4E  C5E  C3E  H42
CONECT      C5E    4 C4E  O5E  C6E  H43
CONECT      O5E    2 C5E  C1E
CONECT      C6E    4 C5E  O6E  H44  H45
CONECT      O6E    2 C6E  H46
CONECT      C3E    4 C4E  O3E  C2E  H47
CONECT      O3E    2 C3E  H48
CONECT      C2E    4 C3E  O2E  C1E  H49
CONECT      O2E    2 C2E  H50
CONECT      C1E    4 O5E  C2E  S4D  H51
CONECT      S4B    2 C4B  C1C
CONECT      S4D    2 C4D  C1E
CONECT      S1A    2 C1A  H52
CONECT      H1     1 C1A
CONECT      H2     1 C2A
CONECT      H3     1 C3A
CONECT      H4     1 C4A
CONECT      H5     1 C5A
CONECT      H6     1 C6A
CONECT      H7     1 C6A
CONECT      H8     1 O2A
CONECT      H9     1 O3A
CONECT      H10    1 O6A
CONECT      H11    1 C1B
CONECT      H12    1 C2B
CONECT      H13    1 C3B
CONECT      H14    1 C4B
CONECT      H15    1 C5B
CONECT      H16    1 C6B
CONECT      H17    1 C6B
CONECT      H18    1 O2B
CONECT      H19    1 O3B
CONECT      H20    1 O6B
CONECT      H21    1 C1C
CONECT      H22    1 C2C
CONECT      H23    1 C3C
CONECT      H24    1 C4C
CONECT      H25    1 C5C
CONECT      H26    1 C6C
CONECT      H27    1 C6C
CONECT      H28    1 O2C
CONECT      H29    1 O3C
CONECT      H30    1 O6C
CONECT      H31    1 C1D
CONECT      H32    1 C2D
CONECT      H33    1 C3D
CONECT      H34    1 C4D
CONECT      H35    1 C5D
CONECT      H36    1 C6D
CONECT      H37    1 C6D
CONECT      H38    1 O2D
CONECT      H39    1 O3D
CONECT      H40    1 O6D
CONECT      H41    1 O4E
CONECT      H42    1 C4E
CONECT      H43    1 C5E
CONECT      H44    1 C6E
CONECT      H45    1 C6E
CONECT      H46    1 O6E
CONECT      H47    1 C3E
CONECT      H48    1 O3E
CONECT      H49    1 C2E
CONECT      H50    1 O2E
CONECT      H51    1 C1E
CONECT      H52    1 S1A
END   
HET    0TS            108
HETSYN     0TS hemithiocellodextrin
HETNAM     0TS beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranos
HETNAM   2 0TS yl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-gl
HETNAM   3 0TS ucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose
FORMUL      0TS    C30 H52 O23 S3

RESIDUE   0TT     62
CONECT      O8     2 C6   H1
CONECT      C6     4 O8   C5   H2   H3
CONECT      C5     4 C6   O7   C4   H4
CONECT      O7     2 C5   C2
CONECT      C4     4 C5   O9   C3   H5
CONECT      O9     2 C4   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C2     4 O7   C3   N3   H9
CONECT      N3     3 C2   CJ   CK
CONECT      CJ     4 N3   CI   H10  H11
CONECT      CK     3 N3   O5   N4
CONECT      O5     1 CK
CONECT      N4     3 CK   CL   H12
CONECT      CL     3 N4   O6   CI
CONECT      O6     1 CL
CONECT      CI     4 CJ   CL   C1   CH
CONECT      C1     4 CI   H13  H14  H15
CONECT      CH     4 CI   CF   H16  H17
CONECT      CF     3 CH   CE   CG
CONECT      CE     3 CF   N1   H18
CONECT      CG     3 CF   O4   N2
CONECT      O4     1 CG
CONECT      N2     3 CG   CB   H19
CONECT      CB     3 N2   O3   N1
CONECT      O3     1 CB
CONECT      N1     3 CE   CB   CD
CONECT      CD     4 N1   OB   CM   H20
CONECT      OB     2 CD   C9
CONECT      CM     4 CD   CA   H21  H22
CONECT      CA     4 CM   O1   C9   H23
CONECT      O1     2 CA   H24
CONECT      C9     4 OB   CA   C8   H25
CONECT      C8     4 C9   OA   H26  H27
CONECT      OA     2 C8   H28
CONECT      H1     1 O8
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O9
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 CJ
CONECT      H11    1 CJ
CONECT      H12    1 N4
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 CH
CONECT      H17    1 CH
CONECT      H18    1 CE
CONECT      H19    1 N2
CONECT      H20    1 CD
CONECT      H21    1 CM
CONECT      H22    1 CM
CONECT      H23    1 CA
CONECT      H24    1 O1
CONECT      H25    1 C9
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 OA
END   
HET    0TT             62
HETNAM     0TT 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]
HETNAM   2 0TT -5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-ox
HETNAM   3 0TT olan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan
HETNAM   4 0TT -5-yl]methyl]pyrimidine-2,4-dione
FORMUL      0TT    C20 H28 N4 O10

RESIDUE   0TX     48
CONECT      CL     1 C7
CONECT      N1     2 C1   C9
CONECT      C1     3 N1   C2   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 CL   C6   C8
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C3   C10 HN21
CONECT      C10    4 N2   C11  C18 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H132 H131
CONECT      N3     3 C13  C14  C16
CONECT      C14    4 N3   C15 H142 H141
CONECT      C15    4 C14 H151 H153 H152
CONECT      C16    4 N3   C17 H162 H161
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C10 H182 H181 H183
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H183    1 C18
END   
HET    0TX             48
HETNAM     0TX (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpent
HETNAM   2 0TX ane-1,4-diamine
FORMUL      0TX    C18 H26 Cl1 N3

RESIDUE   0TZ     36
CONECT      N8     3 N9   C11  H1
CONECT      N9     2 N8   C12
CONECT      C12    3 N9   C13  H2
CONECT      C13    3 C12  C11  H3
CONECT      C11    3 N8   C13  N7
CONECT      N7     3 C11  C6   H4
CONECT      C6     3 N7   N6   C4
CONECT      N6     2 C6   C5
CONECT      C5     3 N6   C10  N5
CONECT      C10    3 C5   C9   H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   N5   H8
CONECT      N5     3 C5   C7   C4
CONECT      C4     3 C6   N5   C3
CONECT      C3     3 C4   N3   N1
CONECT      N3     2 C3   C2
CONECT      N1     2 C3   C1
CONECT      C1     3 N1   C14  N2
CONECT      C14    4 C1   H9   H10  H11
CONECT      N2     2 C1   C2
CONECT      C2     3 N3   N2   N4
CONECT      N4     3 C2   H12  H13
CONECT      H1     1 N8
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 N7
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 N4
CONECT      H13    1 N4
END   
HET    0TZ             36
HETNAM     0TZ 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5
HETNAM   2 0TZ -yl)imidazo[1,2-a]pyridin-2-amine
FORMUL      0TZ    C14 H13 N9

RESIDUE    0U     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0U              34
HETNAM     0U  L-URIDINE-5'-MONOPHOSPHATE
FORMUL      0U     C9 H13 N2 O9 P1

RESIDUE   0U0     44
CONECT      C15    3 N10  C14  H1
CONECT      N10    2 C15  C16
CONECT      C16    3 N10  C17  H2
CONECT      C17    3 C16  N11  H3
CONECT      N11    2 C17  C14
CONECT      C14    3 C15  N11  N7
CONECT      N7     3 C14  C9   H4
CONECT      C9     3 N7   C8   N5
CONECT      C8     3 C9   C7   H5
CONECT      N5     2 C9   C10
CONECT      C10    3 N5   C18  N6
CONECT      C18    4 C10  H6   H7   H8
CONECT      N6     2 C10  C7
CONECT      C7     3 C8   N6   C5
CONECT      C5     3 C7   N2   C6
CONECT      N2     3 C5   N1   C3
CONECT      N1     2 N2   C2
CONECT      C2     3 N1   C1   H9
CONECT      C1     3 C2   C4   H10
CONECT      C4     3 C1   C3   H11
CONECT      C3     3 N2   C4   N3
CONECT      N3     2 C3   C6
CONECT      C6     3 C5   N3   N4
CONECT      N4     3 C6   C11  H12
CONECT      C11    3 N4   C13  N8
CONECT      C13    3 C11  C12  H13
CONECT      C12    3 C13  N9   H14
CONECT      N9     3 C12  N8   H15
CONECT      N8     2 C11  N9
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C4
CONECT      H12    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C12
CONECT      H15    1 N9
END   
HET    0U0             44
HETNAM     0U0 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-
HETNAM   2 0U0 pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine
FORMUL      0U0    C18 H15 N11

RESIDUE   0U3     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O19
CONECT      C3     3 C2   C4   C33
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     3 C7   C13  C18
CONECT      C9     4 C7   C12  H4   H5
CONECT      C10    4 C7   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C9   H11  H12  H13
CONECT      C13    3 C8   C14  H14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  O30
CONECT      C16    4 C14  H15  H16  H17
CONECT      C17    3 C15  C18  H18
CONECT      C18    3 C8   C17  H19
CONECT      O19    2 C2   C20
CONECT      O22    2 N23  H20
CONECT      C20    4 O19  C21  H21  H22
CONECT      C21    3 C20  N23  O24
CONECT      N23    3 O22  C21  H23
CONECT      O24    1 C21
CONECT      C25    4 C26  C27  C28  C31
CONECT      C26    4 C25  H24  H25  H26
CONECT      C27    4 C25  H27  H28  H29
CONECT      C28    4 C25  H30  H31  H32
CONECT      C29    4 O30  C31  H33  H34
CONECT      O30    2 C15  C29
CONECT      C31    4 C25  C29  O32  H35
CONECT      O32    2 C31  H36
CONECT      C33    4 C3   H37  H38  H39
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 O22
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 N23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C31
CONECT      H36    1 O32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    0U3             72
HETNAM     0U3 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl
HETNAM   2 0U3 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta
HETNAM   3 0U3 mide
FORMUL      0U3    C27 H39 N1 O5

RESIDUE   0U4    106
CONECT      CAV    3 CAP  CBS  H1
CONECT      CAP    3 CAV  CAK  H2
CONECT      CAK    3 CAP  CAQ  H3
CONECT      CAQ    3 CAK  CAW  H4
CONECT      CAW    3 CAQ  CBS  H5
CONECT      CBS    3 CAV  CAW  CBU
CONECT      CBU    4 CBS  CAA  NBK  H6
CONECT      CAA    4 CBU  H7   H8   H9
CONECT      NBK    3 CBU  CBM  H10
CONECT      CBM    3 NBK  OAD  CBQ
CONECT      OAD    1 CBM
CONECT      CBQ    3 CBM  CAX  CAY
CONECT      CAX    3 CBQ  CBR  H11
CONECT      CAY    3 CBQ  CBT  H12
CONECT      CBT    3 CAY  NBY  CAZ
CONECT      NBY    3 CBT  CAB  SCA
CONECT      CAB    4 NBY  H13  H14  H15
CONECT      SCA    4 NBY  CAC  OAG  OAF
CONECT      CAC    4 SCA  H16  H17  H18
CONECT      OAG    1 SCA
CONECT      OAF    1 SCA
CONECT      CAZ    3 CBT  CBR  H19
CONECT      CBR    3 CAX  CAZ  CBN
CONECT      CBN    3 CBR  OAE  NBL
CONECT      OAE    1 CBN
CONECT      NBL    3 CBN  CBX  H20
CONECT      CBX    4 NBL  CBH  CBV  H21
CONECT      CBH    4 CBX  CBO  H22  H23
CONECT      CBO    3 CBH  CAR  CAS
CONECT      CAR    3 CBO  CAL  H24
CONECT      CAL    3 CAR  CAI  H25
CONECT      CAI    3 CAL  CAM  H26
CONECT      CAM    3 CAI  CAS  H27
CONECT      CAS    3 CBO  CAM  H28
CONECT      CBV    4 CBX  OAH  CBE  H29
CONECT      OAH    2 CBV  H30
CONECT      CBE    4 CBV  NBJ  H31  H32
CONECT      NBJ    3 CBE  CBA  H33
CONECT      CBA    4 NBJ  CBB  H35  H36
CONECT      CBB    4 CBA  CBW  H37  H38
CONECT      CBW    4 CBB  CBD  CBC  H39
CONECT      CBD    4 CBW  CBG  H40  H41
CONECT      CBG    4 CBD  NBZ  H42  H43
CONECT      CBC    4 CBW  CBF  H44  H45
CONECT      CBF    4 CBC  NBZ  H46  H47
CONECT      NBZ    3 CBG  CBF  CBI
CONECT      CBI    4 NBZ  CBP  H49  H50
CONECT      CBP    3 CBI  CAT  CAU
CONECT      CAT    3 CBP  CAN  H51
CONECT      CAN    3 CAT  CAJ  H52
CONECT      CAJ    3 CAN  CAO  H53
CONECT      CAO    3 CAJ  CAU  H54
CONECT      CAU    3 CBP  CAO  H55
CONECT      H1     1 CAV
CONECT      H2     1 CAP
CONECT      H3     1 CAK
CONECT      H4     1 CAQ
CONECT      H5     1 CAW
CONECT      H6     1 CBU
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NBK
CONECT      H11    1 CAX
CONECT      H12    1 CAY
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAZ
CONECT      H20    1 NBL
CONECT      H21    1 CBX
CONECT      H22    1 CBH
CONECT      H23    1 CBH
CONECT      H24    1 CAR
CONECT      H25    1 CAL
CONECT      H26    1 CAI
CONECT      H27    1 CAM
CONECT      H28    1 CAS
CONECT      H29    1 CBV
CONECT      H30    1 OAH
CONECT      H31    1 CBE
CONECT      H32    1 CBE
CONECT      H33    1 NBJ
CONECT      H35    1 CBA
CONECT      H36    1 CBA
CONECT      H37    1 CBB
CONECT      H38    1 CBB
CONECT      H39    1 CBW
CONECT      H40    1 CBD
CONECT      H41    1 CBD
CONECT      H42    1 CBG
CONECT      H43    1 CBG
CONECT      H44    1 CBC
CONECT      H45    1 CBC
CONECT      H46    1 CBF
CONECT      H47    1 CBF
CONECT      H49    1 CBI
CONECT      H50    1 CBI
CONECT      H51    1 CAT
CONECT      H52    1 CAN
CONECT      H53    1 CAJ
CONECT      H54    1 CAO
CONECT      H55    1 CAU
END   
HET    0U4            106
HETNAM     0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3
HETNAM   2 0U4 -hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)a
HETNAM   3 0U4 mino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
FORMUL      0U4    C42 H53 N5 O5 S1

RESIDUE   0U5     76
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H09 H09A H09B
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  O30
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H23 H23A  H22
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H31
CONECT      C32    3 C03  N33  C38
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34 HN35 HN3A
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C32  C39  H38 H38A
CONECT      C39    4 C38  C40  H39  H36
CONECT      C40    4 C39  H40 H40A H391
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H391    1 C40
CONECT      H21    1 C21
CONECT      H19    1 C19
END   
HET    0U5             76
HETNAM     0U5 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-
HETNAM   2 0U5 2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)
HETNAM   3 0U5 phthalazin-2(1H)-yl]prop-2-en-1-one
FORMUL      0U5    C31 H36 N6 O3

RESIDUE   0U6     73
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H09 H09A H09B
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  O30
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H23 H23A  H33
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H31
CONECT      C32    3 C03  N33  C38
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34 HN35 HN3A
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C32  C39  H38 H38A
CONECT      C39    4 C38  H39 H39A H39B
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H33    1 C23
CONECT      H19    1 C19
END   
HET    0U6             73
HETNAM     0U6 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2
HETNAM   2 0U6 ,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)p
HETNAM   3 0U6 hthalazin-2(1H)-yl]prop-2-en-1-one
FORMUL      0U6    C30 H34 N6 O3

RESIDUE   0U7     30
CONECT      C7     3 C8   S3   C12
CONECT      C8     3 C7   C9   H1
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      S3     4 C7   O4   O5   F1
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H6
CONECT      C13    3 C11  O14  N17
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  N16  C19
CONECT      N16    2 C15  N17
CONECT      N17    2 C13  N16
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H7
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H8
CONECT      C23    3 C22  C24  CL2
CONECT      C24    3 C19  C23  H9
CONECT      CL1    1 C21
CONECT      CL2    1 C23
CONECT      H1     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      F1     1 S3
END   
HET    0U7             30
HETNAM     0U7 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenes
HETNAM   2 0U7 ulfonyl fluoride
FORMUL      0U7    C14 H7 Cl2 F1 N2 O3 S1

RESIDUE   0U8     42
CONECT      O1'    2 C1'  H1
CONECT      C1'    4 O1'  C2'  H2   H3
CONECT      C2'    4 C1'  O6   O5'  C3'
CONECT      O6     2 C2'  C6
CONECT      C6     4 O6   C5   H4   H5
CONECT      C5     4 C6   O5   C4   H6
CONECT      O5     2 C5   C2
CONECT      C2     4 O5   C1   O2   C3
CONECT      C1     4 C2   O1   H7   H8
CONECT      O1     2 C1   H9
CONECT      O2     2 C2   C6'
CONECT      C6'    4 O2   C5'  H10  H11
CONECT      C5'    4 C6'  O5'  C4'  H12
CONECT      O5'    2 C2'  C5'
CONECT      C4'    4 C5'  O4'  C3'  H13
CONECT      O4'    2 C4'  H14
CONECT      C3'    4 C2'  C4'  O3'  H15
CONECT      O3'    2 C3'  H16
CONECT      C3     4 C2   O3   C4   H17
CONECT      O3     2 C3   H18
CONECT      C4     4 C5   C3   O4   H19
CONECT      O4     2 C4   H20
CONECT      H1     1 O1'
CONECT      H2     1 C1'
CONECT      H3     1 C1'
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 O1
CONECT      H10    1 C6'
CONECT      H11    1 C6'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 O4'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 C4
CONECT      H20    1 O4
END   
HET    0U8             42
HETNAM     0U8 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8
HETNAM   2 0U8 ,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11
HETNAM   3 0U8 ,12-tetrol
FORMUL      0U8    C12 H20 O10

RESIDUE   0U9     43
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C7
CONECT      C6     3 C5   C12  H1
CONECT      C7     3 C5   C8   C10
CONECT      C8     2 C7   N9
CONECT      N9     1 C8
CONECT      C10    3 C7   C11  H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C6   C11  N13
CONECT      N13    3 C12  C14  H4
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  O17  C18  C19
CONECT      O17    2 C16  H5
CONECT      C18    4 C16  H6   H7   H8
CONECT      C19    4 C16  S20  H9   H10
CONECT      S20    4 C19  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 S20  C24  C25
CONECT      C24    3 C23  C29  H11
CONECT      C25    3 C23  C26  H12
CONECT      C26    3 C25  C27  H13
CONECT      C27    3 C26  F28  C29
CONECT      F28    1 C27
CONECT      C29    3 C24  C27  H14
CONECT      H1     1 C6
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 N13
CONECT      H5     1 O17
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C29
END   
HET    0U9             43
HETSYN     0U9 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro
HETSYN   2 0U9 phenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
HETNAM     0U9 S-bicalutamide
FORMUL      0U9    C18 H14 F4 N2 O4 S1

RESIDUE   0UA     31
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H3
CONECT      CL8    1 C7
CONECT      C7     3 C2   C6   CL8
CONECT      CL9    1 C3
CONECT      C10    3 C5   O11  N14
CONECT      O11    2 C10  C12
CONECT      N14    2 C10  N13
CONECT      N13    2 N14  C12
CONECT      C12    3 O11  N13  C15
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C20    3 C15  C19  H7
CONECT      C19    3 C18  C20  S21
CONECT      S21    4 C19  O23  O22  F1
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      F1     1 S21
END   
HET    0UA             31
HETNAM     0UA 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y
HETNAM   2 0UA l]benzenesulfonyl fluoride
FORMUL      0UA    C14 H7 Cl2 F1 N2 O4 S1

RESIDUE   0UB     66
CONECT      O6A    2 C6A  H1
CONECT      C6A    4 O6A  C5A  H2   H3
CONECT      C5A    4 C6A  O5A  C4A  H4
CONECT      O5A    2 C5A  C2A
CONECT      C2A    4 O5A  C1A  O2A  C3A
CONECT      C1A    4 C2A  O1A  H5   H6
CONECT      O1A    2 C1A  H7
CONECT      O2A    2 C2A  C6
CONECT      C6     4 O2A  C5   H8   H9
CONECT      C5     4 C6   O5   C4   H10
CONECT      O5     2 C5   C2
CONECT      C2     4 O5   C1   O2   C3
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   H13
CONECT      O2     2 C2   C6'
CONECT      C6'    4 O2   C5'  H14  H15
CONECT      C5'    4 C6'  O5'  C4'  H16
CONECT      O5'    2 C5'  C2'
CONECT      C2'    4 O5'  O2'  C1'  C3'
CONECT      O2'    2 C2'  H17
CONECT      C1'    4 C2'  O1'  H18  H19
CONECT      O1'    2 C1'  H20
CONECT      C3'    4 C2'  O3'  C4'  H21
CONECT      O3'    2 C3'  H22
CONECT      C4'    4 C5'  C3'  O4'  H23
CONECT      O4'    2 C4'  H24
CONECT      C3     4 C2   O3   C4   H25
CONECT      O3     2 C3   H26
CONECT      C4     4 C5   C3   O4   H27
CONECT      O4     2 C4   H28
CONECT      C3A    4 C2A  O3A  C4A  H29
CONECT      O3A    2 C3A  H30
CONECT      C4A    4 C5A  C3A  O4A  H31
CONECT      O4A    2 C4A  H32
CONECT      H1     1 O6A
CONECT      H2     1 C6A
CONECT      H3     1 C6A
CONECT      H4     1 C5A
CONECT      H5     1 C1A
CONECT      H6     1 C1A
CONECT      H7     1 O1A
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 O1
CONECT      H14    1 C6'
CONECT      H15    1 C6'
CONECT      H16    1 C5'
CONECT      H17    1 O2'
CONECT      H18    1 C1'
CONECT      H19    1 C1'
CONECT      H20    1 O1'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C4'
CONECT      H24    1 O4'
CONECT      H25    1 C3
CONECT      H26    1 O3
CONECT      H27    1 C4
CONECT      H28    1 O4
CONECT      H29    1 C3A
CONECT      H30    1 O3A
CONECT      H31    1 C4A
CONECT      H32    1 O4A
END   
HET    0UB             66
HETSYN     0UB Levantriose
HETNAM     0UB beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2
HETNAM   2 0UB ->6)-beta-D-fructofuranose
FORMUL      0UB    C18 H32 O16

RESIDUE   0UC     31
CONECT      CL8    1 C7
CONECT      C7     3 CL8  C2   C6
CONECT      C2     3 C7   O1   C3
CONECT      O1     2 C2   H1
CONECT      C3     3 C2   CL9  C4
CONECT      CL9    1 C3
CONECT      C4     3 C3   C5   H2
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C5   O11  N14
CONECT      O11    2 C10  C12
CONECT      N14    2 C10  N13
CONECT      N13    2 N14  C12
CONECT      C12    3 O11  N13  C15
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  BR1
CONECT      C17    3 C16  C18  H4
CONECT      C18    3 C17  C19  H5
CONECT      C20    3 C15  C19  H6
CONECT      C19    3 C18  C20  S21
CONECT      S21    4 C19  O23  O22  F1
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      BR1    1 C16
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C17
CONECT      H5     1 C18
CONECT      H6     1 C20
CONECT      F1     1 S21
END   
HET    0UC             31
HETNAM     0UC 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadi
HETNAM   2 0UC azol-2-yl]benzenesulfonyl fluoride
FORMUL      0UC    C14 H6 Br1 Cl2 F1 N2 O4 S1

RESIDUE   0UE     85
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13  H2   H3
CONECT      C13    4 C12  C14  H4   H5
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15  H6
CONECT      C15    4 N12  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C17    4 C16  C18  H13  H14
CONECT      C19    4 C18  N21  H15  H16
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23  H18  H19
CONECT      C23    4 C22  C24  H20  H21
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25  H22
CONECT      C25    4 N22  C26  H23  H24
CONECT      C26    4 C25  C27  H25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      C28    4 C27  C29  H29  H30
CONECT      C29    4 C28  N31  H31  H32
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  H34  H35  H36
CONECT      C39    4 N11  C40  H37  H38
CONECT      C40    4 C39  C41  H39  H40
CONECT      C41    4 C40  C42  H41  H42
CONECT      C42    4 C41  C43  H43  H44
CONECT      C43    4 C42  N44  H45  H46
CONECT      N44    3 C43  H47  H48
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 N22
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C39
CONECT      H38    1 C39
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C42
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 N44
CONECT      H48    1 N44
END   
HET    0UE             85
HETNAM     0UE Ferrioxamine B
FORMUL      0UE    C25 H45 Fe1 N6 O8

RESIDUE   0UF     70
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   O6   C13
CONECT      O4     1 S1
CONECT      O6     2 S1   H38
CONECT      C13    4 S1   C4   H1   H2
CONECT      C4     4 C13  C1   H3   H4
CONECT      C1     4 C4   N1   H5   H6
CONECT      N1     3 C1   C8   C9
CONECT      C8     3 N1   C17  C14
CONECT      C17    3 C8   C23  H7
CONECT      C23    3 C17  C26  H8
CONECT      C26    3 C23  C20  H9
CONECT      C20    3 C26  C14  H10
CONECT      C14    3 C8   C20  O1
CONECT      O1     2 C14  C9
CONECT      C9     3 N1   O1   C18
CONECT      C18    3 C9   C24  H11
CONECT      C24    3 C18  C25  H13
CONECT      C25    3 C24  C19  H15
CONECT      C19    3 C25  C10  H17
CONECT      C10    3 C19  C12  C11
CONECT      C12    3 C10  O3   N3
CONECT      O3     1 C12
CONECT      C11    3 C10  O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C2   C7
CONECT      C2     4 N2   C5   H20  H21
CONECT      C5     4 C2   C15  H22  H23
CONECT      C15    4 C5   C21  H24  H25
CONECT      C21    4 C15  H26  H27  H28
CONECT      C7     3 N2   S2   N3
CONECT      S2     1 C7
CONECT      N3     3 C12  C7   C3
CONECT      C3     4 N3   C6   H29  H30
CONECT      C6     4 C3   C16  H31  H32
CONECT      C16    4 C6   C22  H33  H34
CONECT      C22    4 C16  H35  H36  H37
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C17
CONECT      H8     1 C23
CONECT      H9     1 C26
CONECT      H10    1 C20
CONECT      H11    1 C18
CONECT      H13    1 C24
CONECT      H15    1 C25
CONECT      H17    1 C19
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C6
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 O6
END   
HET    0UF             70
HETNAM     0UF 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrah
HETNAM   2 0UF ydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-ben
HETNAM   3 0UF zoxazol-3(2H)-yl]propane-1-sulfonic acid
FORMUL      0UF    C26 H33 N3 O6 S2

RESIDUE   0UH     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H2     1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      OP3    2 P    H1
CONECT      H1     1 OP3
END   
HET    0UH             37
HETNAM     0UH 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate)
FORMUL      0UH    C10 H14 N5 O7 P1

RESIDUE   0UJ     46
CONECT      C4     4 C5   N3   H1   H2
CONECT      C14    4 C7   C12  H3   H4
CONECT      C5     3 C4   N6   N27
CONECT      C11    4 C9   C12  H5   H6
CONECT      C7     4 C14  C9   N6   H7
CONECT      C9     4 C11  C7   C15  H8
CONECT      C12    4 C14  C11  C16  H9
CONECT      N3     3 C4   S2   H10
CONECT      C1     4 S2   H11  H12  H13
CONECT      S2     4 N3   C1   O28  O29
CONECT      N6     3 C5   C7   C17
CONECT      C15    4 C9   C16  H14  H15
CONECT      C16    4 C12  C15  H16  H17
CONECT      C17    3 N6   C18  C26
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  N21  H19
CONECT      N21    3 C20  C23  H20
CONECT      C23    3 C18  N21  N24
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H21
CONECT      C26    3 C17  C25  N27
CONECT      N27    2 C5   C26
CONECT      O28    1 S2
CONECT      O29    1 S2
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 N21
CONECT      H21    1 C25
END   
HET    0UJ             46
HETNAM     0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroi
HETNAM   2 0UJ midazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanes
HETNAM   3 0UJ ulfonamide
FORMUL      0UJ    C17 H21 N5 O2 S1

RESIDUE   0UK    125
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C35
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    4 C12  C14  C48  H13
CONECT      C14    4 C13  C15  N23  H14
CONECT      C15    4 C14  C16  C64  H15
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24  H19
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    2 C1   C4
CONECT      N22    2 C6   C9
CONECT      N23    3 C11  C14 HN23
CONECT      N24    2 C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  O34
CONECT      O33    2 C32 HO33
CONECT      O34    1 C32
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 HO40
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50 HO52
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  O59
CONECT      O58    2 C57 HO58
CONECT      O59    1 C57
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  O62  O63
CONECT      O62    2 C61 HO62
CONECT      O63    1 C61
CONECT      C64    4 C15  H64 H64A H64B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO33    1 O33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO40    1 O40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO45    1 O45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HO52    1 O52
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HO58    1 O58
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HO62    1 O62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
END   
HET    0UK            125
HETNAM     0UK 3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,
HETNAM   2 0UK 18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-
HETNAM   3 0UK oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,
HETNAM   4 0UK 17,22-octahydrocorrin-7-yl]propanoic acid
FORMUL      0UK    C45 H62 N4 O14

RESIDUE   0UL     25
CONECT      CAE    3 CAC  CAM  H1
CONECT      CAC    3 CAE  CAB  H2
CONECT      CAB    3 CAC  CAD  H3
CONECT      CAD    3 CAB  CAF  H4
CONECT      CAF    3 CAD  CAM  H5
CONECT      CAM    3 CAE  CAF  CAN
CONECT      CAN    3 CAM  NAI  CAH
CONECT      NAI    2 CAN  CAG
CONECT      CAG    3 NAI  CAO  H6
CONECT      CAO    3 CAG  NAJ  NAP
CONECT      NAJ    2 CAO  CAL
CONECT      CAL    3 NAJ  NAA  NAK
CONECT      NAA    3 CAL  H7   H8
CONECT      NAK    2 CAL  NAP
CONECT      NAP    3 CAO  NAK  CAH
CONECT      CAH    3 CAN  NAP  H9
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H9     1 CAH
END   
HET    0UL             25
HETNAM     0UL 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine
FORMUL      0UL    C11 H9 N5

RESIDUE   0UM     59
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      O      2 C    H2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H3
CONECT      N      3 CA   H4   H5
CONECT      CB     4 CA   CAM  H7   H8
CONECT      CAM    4 CB   CAY  H9   H10
CONECT      CAY    4 CAM  NAR  CAN  H11
CONECT      NAR    3 CAY  CAK  H12
CONECT      CAK    4 NAR  CAJ  H14  H15
CONECT      CAJ    4 CAK  CAA  H16  H17
CONECT      CAA    4 CAJ  H18  H19  H20
CONECT      CAN    4 CAY  CBB  H21  H22
CONECT      CBB    4 CAN  OAS  CAZ  H23
CONECT      OAS    2 CBB  CBC
CONECT      CAZ    4 CBB  OAF  CBA  H24
CONECT      OAF    2 CAZ  H25
CONECT      CBA    4 CAZ  OAG  CBC  H26
CONECT      OAG    2 CBA  H27
CONECT      CBC    4 OAS  CBA  N9   H28
CONECT      N9     3 C4   C8   CBC
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H29
CONECT      N6     3 C6   H30  H31
CONECT      OXT    1 C
CONECT      H1     1 C8
CONECT      H2     1 O
CONECT      H3     1 CA
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAY
CONECT      H12    1 NAR
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAJ
CONECT      H17    1 CAJ
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CBB
CONECT      H24    1 CAZ
CONECT      H25    1 OAF
CONECT      H26    1 CBA
CONECT      H27    1 OAG
CONECT      H28    1 CBC
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
END   
HET    0UM             59
HETNAM     0UM (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-
HETNAM   2 0UM yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)h
HETNAM   3 0UM exanoic acid
FORMUL      0UM    C18 H29 N7 O5

RESIDUE   0UN     62
CONECT      CAT    4 CAR  NBO  HAT HATA
CONECT      CAR    4 CAT  NBN  HAR HARA
CONECT      NBN    3 CAR  CAB  CAS
CONECT      CAB    4 NBN  HAB HABA HABB
CONECT      CAS    4 NBN  CAU  HAS HASA
CONECT      CAU    4 CAS  NBO  HAU HAUA
CONECT      NBO    3 CAT  CAU  CBH
CONECT      CBH    3 NBO  CAO  CAK
CONECT      CAO    3 CBH  CBK  HAO
CONECT      CBK    3 CAO  OBA  CBJ
CONECT      OBA    2 CBK  CAA
CONECT      CAA    4 OBA  HAA HAAA HAAB
CONECT      CAK    3 CBH  CAL  HAK
CONECT      CAL    3 CAK  CBJ  HAL
CONECT      CBJ    3 CBK  CAL  NAZ
CONECT      NAZ    3 CBJ  C2  HNAZ
CONECT      C2     3 NAZ  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   CL5  C4
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   OBB
CONECT      OBB    2 C4   CBG
CONECT      CBG    3 OBB  CAN  CAJ
CONECT      CAN    3 CBG  CBF  HAN
CONECT      CAJ    3 CBG  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CBF  HAI
CONECT      CBF    3 CAN  CAI  NAY
CONECT      NAY    3 CBF  CBD HNAY
CONECT      CBD    3 NAY  OAE  CAQ
CONECT      OAE    1 CBD
CONECT      CAQ    3 CBD  CAP  HAQ
CONECT      CAP    3 CAQ  HAP HAPA
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAO    1 CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAZ    1 NAZ
CONECT      H6     1 C6
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAY    1 NAY
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    0UN             62
HETNAM     0UN N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl
HETNAM   2 0UN )phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
FORMUL      0UN    C25 H27 Cl1 N6 O3

RESIDUE   0UO     31
CONECT      O3     2 C17  C19
CONECT      C11    3 C10  N6   H7
CONECT      C13    3 C14  C18  N6
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 C13  C17  C10
CONECT      C19    4 O3   H11  H12  H13
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    C9   N    H28
CONECT      C9     4 CA   C10  H29  H30
CONECT      C10    3 C11  C18  C9
CONECT      N      3 CA   H35  H2
CONECT      O      1 C
CONECT      N6     3 C11  C13  H41
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H28    1 CA
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H35    1 N
CONECT      H41    1 N6
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    0UO             31
HETNAM     0UO 4-methoxy-L-tryptophan
FORMUL      0UO    C12 H14 N2 O3

RESIDUE   0UP     65
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C8   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C1   C12  H5
CONECT      C6     3 C8   C11  H6
CONECT      C7     3 C9   C12  H7
CONECT      C8     3 C2   C6   C23
CONECT      C9     3 C3   C7   N25
CONECT      C10    3 C4   C11  O30
CONECT      C11    3 C6   C10  O31
CONECT      C12    3 C5   C7   F32
CONECT      C13    4 C16  C18  H8   H9
CONECT      C14    4 C17  C18  H10  H11
CONECT      C15    4 C18  N26  H12  H13
CONECT      C16    4 C13  N27  H14  H15
CONECT      C17    4 C14  C19  N27  H16
CONECT      C18    4 C13  C14  C15  N25
CONECT      C19    4 C17  H17  H18  H19
CONECT      C20    4 C24  H20  H21  H22
CONECT      C21    4 C24  H23  H24  H25
CONECT      C22    4 N26  H26  H27  H28
CONECT      C23    4 C8   N27  H29  H30
CONECT      C24    4 C20  C21  O31  H31
CONECT      N25    3 C9   C18  S33
CONECT      N26    3 C15  C22  S33
CONECT      N27    3 C16  C17  C23
CONECT      O28    1 S33
CONECT      O29    1 S33
CONECT      O30    2 C10  H33
CONECT      O31    2 C11  C24
CONECT      F32    1 C12
CONECT      S33    4 N25  N26  O28  O29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H33    1 O30
END   
HET    0UP             65
HETNAM     0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido
HETNAM   2 0UP -2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propa
HETNAM   3 0UP n-2-yloxy)phenol
FORMUL      0UP    C24 H32 F1 N3 O4 S1

RESIDUE   0UQ     64
CONECT      C1     4 C2   C5   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     3 C2   C3   C14
CONECT      C3     4 N1   C4   C6   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C1   C4   N2   C7
CONECT      C6     4 C3   H9   H10  H11
CONECT      N2     3 C5   C8   S1
CONECT      C7     4 C5   N3   H12  H13
CONECT      C8     3 N2   C9   C13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C8   C12  H17
CONECT      F1     1 C12
CONECT      C14    4 N1   C15  H18  H19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H20
CONECT      C17    3 C16  C18  O1
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C15  C19  H23
CONECT      O1     2 C17  C21
CONECT      C21    4 O1   C22  C23  H24
CONECT      C22    4 C21  H25  H26  H27
CONECT      C23    4 C21  H28  H29  H30
CONECT      S1     4 N2   N3   O2   O3
CONECT      N3     3 C7   S1   C24
CONECT      O2     1 S1
CONECT      C24    4 N3   H31  H32  H33
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C24
END   
HET    0UQ             64
HETNAM     0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-
HETNAM   2 0UQ yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-d
HETNAM   3 0UQ ioxide
FORMUL      0UQ    C24 H32 F1 N3 O3 S1

RESIDUE   0US     79
CONECT      C16    3 C15  H16 H16A
CONECT      C15    3 C16  C21  H15
CONECT      C21    4 C15  N5   H21 H21A
CONECT      N5     3 C21  S1   HN5
CONECT      S1     4 N5   O1   O2   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 S1   C7   C22
CONECT      C7     3 C5   C6   H7
CONECT      C22    3 C5   C26  H22
CONECT      C26    3 C22  C23  H26
CONECT      C23    3 C26  C6   H23
CONECT      C6     3 C7   C23  C4
CONECT      C4     3 C6   O3   N3
CONECT      O3     1 C4
CONECT      N3     3 C4   C1   HN3
CONECT      C1     3 N3   N1   N2
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C10  C3
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    4 C11  N4   H12 H12A
CONECT      N4     3 C12  C24  C25
CONECT      C24    4 N4   C29  H24 H24A
CONECT      C29    4 C24  C30  H29 H29A
CONECT      C30    4 C29  C28  H30 H30A
CONECT      C28    4 C30  C25  H28 H28A
CONECT      C25    4 N4   C28  H25 H25A
CONECT      C17    3 C11  C9   H17
CONECT      C9     3 C17  C3   H9
CONECT      C3     3 C2   C9   N2
CONECT      N2     3 C1   C3   C8
CONECT      C8     4 N2   C14  C13  H8
CONECT      C14    4 C8   C19  H14 H14A
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C13    4 C8   C18  H13 H13A
CONECT      C18    4 C13  C20  H18 H18A
CONECT      C20    4 C19  C18  C27  H20
CONECT      C27    4 C20  O4   H27 H27A
CONECT      O4     2 C27  HO4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HO4    1 O4
END   
HET    0US             79
HETNAM     0US N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-y
HETNAM   2 0US lmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamo
HETNAM   3 0US yl)benzamide
FORMUL      0US    C30 H39 N5 O4 S1

RESIDUE   0UT     29
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H1
CONECT      C04    4 C02  O05  C07  C06
CONECT      O05    2 C04  H2
CONECT      C07    3 C04  C6   C10
CONECT      H1     1 O03
CONECT      H2     1 O05
CONECT      C1     3 C2   C06  H9
CONECT      C2     3 C1   C3   H10
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C06  H13
CONECT      C06    3 C04  C1   C5
CONECT      H9     1 C1
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      C6     3 C07  C7   H3
CONECT      C7     3 C6   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C07  C9   H7
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
END   
HET    0UT             29
HETSYN     0UT Benzillic acid
HETNAM     0UT hydroxy(diphenyl)acetic acid
FORMUL      0UT    C14 H12 O3

RESIDUE   0UU     69
CONECT      C28    4 O2   H1   H2   H3
CONECT      O2     2 C28  C27
CONECT      C27    3 O2   O3   C15
CONECT      O3     1 C27
CONECT      C15    4 C27  C16  C14  H4
CONECT      C16    4 C15  C17  H5   H6
CONECT      C17    4 C16  C12  H7   H8
CONECT      C14    4 C15  C13  H9   H10
CONECT      C13    4 C14  C12  H11  H12
CONECT      C12    4 C17  C13  N2   H13
CONECT      N2     3 C12  C3   C19
CONECT      C3     3 N2   C5   C1
CONECT      C5     3 C3   C6   H14
CONECT      C6     3 C5   C18  C4
CONECT      C18    4 C6   N3   H15  H16
CONECT      N3     3 C18  C7   C11
CONECT      C7     4 N3   C8   H18  H19
CONECT      C8     4 C7   C9   H20  H21
CONECT      C9     4 C8   C10  H22  H23
CONECT      C10    4 C9   C11  H24  H25
CONECT      C11    4 N3   C10  H26  H27
CONECT      C4     3 C6   C2   H28
CONECT      C2     3 C4   C1   H29
CONECT      C1     3 C3   C2   N1
CONECT      N1     2 C1   C19
CONECT      C19    3 N2   N1   N4
CONECT      N4     3 C19  C20  H30
CONECT      C20    3 N4   O1   C21
CONECT      O1     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C23  C25  H33
CONECT      C25    3 C24  C26  H34
CONECT      C26    3 C21  C25  H35
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C5
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C10
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C4
CONECT      H29    1 C2
CONECT      H30    1 N4
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
END   
HET    0UU             69
HETNAM     0UU methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)
HETNAM   2 0UU -1H-benzimidazol-1-yl]cyclohexanecarboxylate
FORMUL      0UU    C28 H34 N4 O3

RESIDUE   0UV     86
CONECT      C24    4 C23  H1   H2   H3
CONECT      C23    4 C24  C25  N5   H4
CONECT      C25    4 C23  H5   H6   H7
CONECT      N5     3 C23  C22  H8
CONECT      C22    3 N5   O2   C19
CONECT      O2     1 C22
CONECT      C19    4 C22  C20  C18  H9
CONECT      C20    4 C19  C21  H10  H11
CONECT      C21    4 C20  C16  H12  H13
CONECT      C18    4 C19  C17  H14  H15
CONECT      C17    4 C18  C16  H16  H17
CONECT      C16    4 C21  C17  N1   H18
CONECT      N1     3 C16  C4   C7
CONECT      C4     3 N1   C3   C5
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C3   C15  C1
CONECT      C15    4 C2   N4   H20  H21
CONECT      N4     3 C15  C30  C26
CONECT      C30    4 N4   C29  H23  H24
CONECT      C29    4 C30  C28  H25  H26
CONECT      C26    4 N4   C27  H27  H28
CONECT      C27    4 C26  C28  H29  H30
CONECT      C28    4 C29  C27  C31  H31
CONECT      C31    4 C28  C32  C33  O3
CONECT      C32    4 C31  H32  H33  H34
CONECT      C33    4 C31  H35  H36  H37
CONECT      O3     2 C31  H38
CONECT      C1     3 C2   C6   H39
CONECT      C6     3 C1   C5   H40
CONECT      C5     3 C4   C6   N2
CONECT      N2     3 C5   C7   H22
CONECT      C7     3 N1   N2   N3
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   O1   C9
CONECT      O1     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H42
CONECT      C11    3 C10  C12  H43
CONECT      C12    3 C11  F1   C13
CONECT      F1     1 C12
CONECT      C13    3 C12  C14  H44
CONECT      C14    3 C9   C13  H45
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 N5
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C16
CONECT      H19    1 C3
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 O3
CONECT      H39    1 C1
CONECT      H40    1 C6
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H44    1 C13
CONECT      H45    1 C14
CONECT      H22    1 N2
END   
HET    0UV             86
HETNAM     0UV 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin-
HETNAM   2 0UV 1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl]
HETNAM   3 0UV -1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide
FORMUL      0UV    C33 H44 F1 N5 O3

RESIDUE   0UX     62
CONECT      N1     3 C1   C4   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   C8
CONECT      N2     2 C3   C4
CONECT      C4     3 N1   N2   N3
CONECT      N3     3 C4   H2   H3
CONECT      C5     3 C2   C6   H4
CONECT      C6     3 C5   C7   N5
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 C9   N4   H7   H8
CONECT      N4     3 C10  C11  H9
CONECT      C11    4 N4   C14  H11  H12
CONECT      N5     3 C6   C12  H13
CONECT      C12    3 N5   N6   N7
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   H15  H16  H17
CONECT      N7     2 C7   C12
CONECT      C14    4 C11  C15  C19  C21
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  C22  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  C20  H24
CONECT      C19    4 C14  C18  H25  H26
CONECT      C20    4 C18  C23  H27  H28
CONECT      C21    4 C14  C23  H29  H30
CONECT      C22    4 C16  C23  H31  H32
CONECT      C23    4 C20  C21  C22  H33
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N4
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 N5
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
END   
HET    0UX             62
HETNAM     0UX 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.
HETNAM   2 0UX 1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imi
HETNAM   3 0UX dazo[4,5-g]quinazolin-8-one
FORMUL      0UX    C23 H31 N7 O1

RESIDUE   0UZ     21
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    C1   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C1   C5   H9
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 C2
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      O1     2 C    H3
CONECT      H3     1 O1
END   
HET    0UZ             21
HETNAM     0UZ (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
FORMUL      0UZ    C8 H8 Cl1 N1 O3

RESIDUE   0V2     76
CONECT      N1     2 C1   C42
CONECT      C1     3 N1   C2   C40
CONECT      C2     3 C1   C3   C26
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   N2   H4   H5
CONECT      N2     3 C4   C5   H6
CONECT      C5     4 N2   C6   H8   H9
CONECT      C6     4 C5   C7   C25  H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C24  H15  C10
CONECT      C24    4 C9   C25  H17  H18
CONECT      C25    4 C6   C24  H19  H20
CONECT      C26    3 C2   C27  N5
CONECT      C27    3 C26  N3   C30
CONECT      N3     3 C27  C28  H21
CONECT      C28    3 N3   N4   N5
CONECT      N4     3 C28  C29  H22
CONECT      C29    4 N4   H23  H24  H25
CONECT      N5     2 C26  C28
CONECT      C30    3 C27  C40  H27
CONECT      C40    3 C1   C30  C41
CONECT      C41    3 C40  O1   N6
CONECT      O1     1 C41
CONECT      N6     3 C41  C42 H351
CONECT      C42    3 N1   N6   N7
CONECT      N7     3 C42  H28  H29
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N2
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 N3
CONECT      H22    1 N4
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H27    1 C30
CONECT      H28    1 N7
CONECT      H29    1 N7
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H30
CONECT      C17    3 C12  C16  H31
CONECT      H7     1 C13
CONECT      H16    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      C23    3 C18  C22  H35
CONECT      H26    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT     H351    1 N6
END   
HET    0V2             76
HETNAM     0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexy
HETNAM   2 0V2 l]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-im
HETNAM   3 0V2 idazo[4,5-g]quinazolin-8-one
FORMUL      0V2    C33 H35 N7 O1

RESIDUE   0V3     65
CONECT      N2     2 C1   C26
CONECT      C1     3 N2   C2   C8
CONECT      C2     3 C1   C3   C25
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N3   C7
CONECT      N3     3 C4   C5   H3
CONECT      C5     3 N3   N4   N5
CONECT      N4     3 C5   C6   H4
CONECT      C6     4 N4   H5   H6   H7
CONECT      N5     2 C5   C7
CONECT      C7     3 C4   N5   C8
CONECT      C8     3 C1   C7   C9
CONECT      C9     4 C8   C10  H9   H10
CONECT      C10    4 C9   N6   H11  H12
CONECT      N6     3 C10  C11  H13
CONECT      C11    4 N6   C12  H15  H16
CONECT      C12    4 C11  C13  C24  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    4 C14  C16  C23  H22
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C23    4 C15  C24  H24  H25
CONECT      C24    4 C12  C23  H26  H27
CONECT      C25    3 C2   O1   N8
CONECT      O1     1 C25
CONECT      N8     3 C25  C26  H1
CONECT      C26    3 N2   N8   N9
CONECT      N9     3 C26  H28  H29
CONECT      H2     1 C3
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N6
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 N9
CONECT      H29    1 N9
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C18  N1   H8
CONECT      N1     2 C19  C21
CONECT      C21    3 N1   C22  H14
CONECT      C22    3 C21  C27  H23
CONECT      C27    3 C18  C22  H30
CONECT      H8     1 C19
CONECT      H14    1 C21
CONECT      H23    1 C22
CONECT      H30    1 C27
CONECT      H1     1 N8
END   
HET    0V3             65
HETNAM     0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylet
HETNAM   2 0V3 hynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imi
HETNAM   3 0V3 dazo[4,5-g]quinazolin-8-one
FORMUL      0V3    C26 H30 N8 O1

RESIDUE   0V4     79
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAH
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    2 CAP  CBI
CONECT      CAB    4 CAC  CAI  CAQ  HAB
CONECT      CAC    4 CAB  CAD  CAM  HAC
CONECT      CAD    3 CAC  CAE  CAO
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    4 CAE  CAG  CAJ  CAW
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    4 O1   CAG  CAI  HAH
CONECT      CAI    4 CAB  CAH  OAR  HAI
CONECT      CAJ    4 CAF  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    3 CAG  CAK  CAT
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAD  CAN  CAP  HAO
CONECT      CAP    4 OAA  CAO  HAP HAPA
CONECT      CAQ    4 CAB  HAQ HAQA HAQB
CONECT      OAR    2 CAI HOAR
CONECT      CAT    4 CAL  CAU  CAV  HAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      CAV    4 CAT  HAV HAVA HAVB
CONECT      CAW    4 CAF  HAW HAWA HAWB
CONECT      CBI    4 OAA  HBI HBIA HBIB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
END   
HET    0V4             79
HETSYN     0V4 16-O-Me-Fusicoccin H
HETNAM     0V4 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-
HETNAM   2 0V4 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d
HETNAM   3 0V4 ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucop
HETNAM   4 0V4 yranoside
FORMUL      0V4    C27 H44 O8

RESIDUE   0V5     17
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H3   H4   H5
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H6
CONECT      O3P    2 P    H7
CONECT      H1     1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O2P
CONECT      H7     1 O3P
END   
HET    0V5             17
HETNAM     0V5 (2R)-2-(phosphonooxy)propanoic acid
FORMUL      0V5    C3 H7 O6 P1

RESIDUE   0V6     42
CONECT      C2     3 S1   C3   C11
CONECT      S1     2 C2   C5
CONECT      C3     3 C2   C4   CL
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 S1   C4   C14
CONECT      C6     4 C7   C11  H2   H3
CONECT      C7     3 C6   N8   O21
CONECT      N8     3 C7   C9   C22
CONECT      C9     3 N8   N10  N20
CONECT      N10    3 C9   C11  H4
CONECT      C11    4 C2   C6   N10  C12
CONECT      C12    4 C11  H5   H6   H7
CONECT      CL     1 C3
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  N18  H12
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H13
CONECT      N20    2 C9   H14
CONECT      O21    1 C7
CONECT      C22    4 N8   H15  H16  H17
CONECT      C23    2 C16  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  H18  H19  H20
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N10
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    0V6             42
HETNAM     0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t
HETNAM   2 0V6 hiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4
HETNAM   3 0V6 (1H)-one
FORMUL      0V6    C18 H17 Cl1 N4 O1 S1

RESIDUE   0V7     27
CONECT      OAC    2 SAO  H13
CONECT      SAO    4 OAC  OAA  OAB  CAJ
CONECT      OAA    1 SAO
CONECT      OAB    1 SAO
CONECT      CAJ    4 SAO  CAI  H1   H2
CONECT      CAI    4 CAJ  NAL  H3   H4
CONECT      NAL    3 CAI  CAK  H5
CONECT      CAK    4 NAL  CAN  H7   H8
CONECT      CAN    3 CAK  CAH  CAG
CONECT      CAH    3 CAN  CAM  H9
CONECT      CAM    3 CAH  FAD  CAF
CONECT      FAD    1 CAM
CONECT      CAF    3 CAM  CAE  H10
CONECT      CAE    3 CAF  CAG  H11
CONECT      CAG    3 CAN  CAE  H12
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 NAL
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAH
CONECT      H10    1 CAF
CONECT      H11    1 CAE
CONECT      H12    1 CAG
CONECT      H13    1 OAC
END   
HET    0V7             27
HETNAM     0V7 2-[(3-fluorobenzyl)amino]ethanesulfonic acid
FORMUL      0V7    C9 H12 F1 N1 O3 S1

RESIDUE   0V8     27
CONECT      CAE    3 CAF  CAG  H1
CONECT      CAF    3 CAE  CAM  H2
CONECT      CAG    3 CAE  CAN  H3
CONECT      CAH    3 CAM  CAN  H4
CONECT      CAI    4 CAJ  NAL  H5   H6
CONECT      CAJ    4 CAI  SAO  H7   H8
CONECT      CAK    4 CAN  NAL  H9   H10
CONECT      CAM    3 CAF  CAH  BR
CONECT      CAN    3 CAG  CAH  CAK
CONECT      NAL    3 CAI  CAK  H11
CONECT      OAA    2 SAO  H12
CONECT      OAB    1 SAO
CONECT      OAC    1 SAO
CONECT      SAO    4 CAJ  OAA  OAB  OAC
CONECT      BR     1 CAM
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 NAL
CONECT      H12    1 OAA
END   
HET    0V8             27
HETNAM     0V8 2-[(3-bromobenzyl)amino]ethanesulfonic acid
FORMUL      0V8    C9 H12 Br1 N1 O3 S1

RESIDUE   0VA     49
CONECT      C01    3 C03  C07  H1
CONECT      C02    3 C04  C07  H2
CONECT      C03    3 C01  C11  H3
CONECT      C04    3 C02  C11  H4
CONECT      C05    3 C09  C12  H5
CONECT      C06    3 C09  C13  H6
CONECT      C07    3 C01  C02  C14
CONECT      C08    3 C14  C15  C16
CONECT      C09    3 C05  C06  C20
CONECT      C10    3 C12  C13  N23
CONECT      C11    3 C03  C04  O27
CONECT      C12    3 C05  C10  CL1
CONECT      C13    3 C06  C10  CL2
CONECT      C14    3 C07  C08  N21
CONECT      C15    3 C08  C18  S28
CONECT      C16    3 C08  N22  O26
CONECT      C17    3 N22  N24  N25
CONECT      C18    4 C15  H7   H8   H9
CONECT      C19    4 O27  H10  H11  H12
CONECT      C20    4 C09  N25  H13  H14
CONECT      N21    2 C14  S28
CONECT      N22    3 C16  C17  H15
CONECT      N23    3 C10  H16  H17
CONECT      N24    2 C17  H18
CONECT      N25    3 C17  C20  H19
CONECT      O26    1 C16
CONECT      O27    2 C11  C19
CONECT      S28    2 C15  N21
CONECT      CL1    1 C12
CONECT      CL2    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N22
CONECT      H16    1 N23
CONECT      H17    1 N23
CONECT      H18    1 N24
CONECT      H19    1 N25
END   
HET    0VA             49
HETNAM     0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-me
HETNAM   2 0VA thoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
FORMUL      0VA    C20 H19 Cl2 N5 O2 S1

RESIDUE   0VB     57
CONECT      C01    3 C03  C07  H1
CONECT      C02    3 C04  C07  H2
CONECT      C03    3 C01  C12  H3
CONECT      C04    3 C02  C12  H4
CONECT      C05    3 C09  C10  H5
CONECT      C06    3 C09  C13  H6
CONECT      C07    3 C01  C02  C14
CONECT      C08    3 C14  C15  C16
CONECT      C09    3 C05  C06  C23
CONECT      C10    3 C05  C11  C19
CONECT      C11    3 C10  C13  N27
CONECT      C12    3 C03  C04  O31
CONECT      C13    3 C06  C11  CL1
CONECT      C14    3 C07  C08  N24
CONECT      C15    3 C08  C20  S32
CONECT      C16    3 C08  N25  O29
CONECT      C17    3 C21  N27  O30
CONECT      C18    3 N25  N26  N28
CONECT      C19    4 C10  H7   H8   H9
CONECT      C20    4 C15  H10  H11  H12
CONECT      C21    4 C17  H13  H14  H15
CONECT      C22    4 O31  H16  H17  H18
CONECT      C23    4 C09  N28  H19  H20
CONECT      N24    2 C14  S32
CONECT      N25    3 C16  C18  H21
CONECT      N26    2 C18  H22
CONECT      N27    3 C11  C17  H23
CONECT      N28    3 C18  C23  H24
CONECT      O29    1 C16
CONECT      O30    1 C17
CONECT      O31    2 C12  C22
CONECT      S32    2 C15  N24
CONECT      CL1    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 N25
CONECT      H22    1 N26
CONECT      H23    1 N27
CONECT      H24    1 N28
END   
HET    0VB             57
HETNAM     0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimi
HETNAM   2 0VB doyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbo
HETNAM   3 0VB xamide
FORMUL      0VB    C23 H24 Cl1 N5 O3 S1

RESIDUE   0VC     41
CONECT      C18    4 O17  H1   H2   H3
CONECT      O17    2 C18  C16
CONECT      C16    4 O17  C15  H4   H5
CONECT      C15    4 C16  C13  H6   H7
CONECT      C13    4 C15  C12  C14  H8
CONECT      C12    4 C13  C14  C6   H9
CONECT      C14    4 C13  C12  H10  H11
CONECT      C6     3 C12  C5   C1
CONECT      C5     3 C6   N4   H12
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H13
CONECT      C2     3 C3   C1   O7
CONECT      C1     3 C6   C2   H14
CONECT      O7     2 C2   C39
CONECT      C39    4 O7   C8   H15  H16
CONECT      C8     4 C39  C9   N11  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   N11  H20  H21
CONECT      N11    3 C8   C10  H22
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C5
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C39
CONECT      H16    1 C39
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 N11
END   
HET    0VC             41
HETNAM     0VC 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyet
HETNAM   2 0VC hyl)cyclopropyl]pyridine
FORMUL      0VC    C15 H22 N2 O2

RESIDUE   0VD     46
CONECT      C1     3 N1   C3   H1
CONECT      N1     3 C1   C2   H2
CONECT      C2     3 N1   N2   H3
CONECT      N2     2 C2   C3
CONECT      C12    3 C13  C11  H5
CONECT      C13    3 C12  C8   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C5     4 C4   C6   N3   H9
CONECT      C6     3 C5   C7   O1
CONECT      C8     3 C13  C9   C7
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C8   C10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C11    3 C12  C10  O2
CONECT      C19    3 C18  C20  H14
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C18  C16  H16
CONECT      C20    3 C19  C15  H17
CONECT      C16    3 C17  C15  H18
CONECT      C15    3 C20  C16  C14
CONECT      C14    4 C15  O2   H19  H20
CONECT      N3     3 C5   H21  H22
CONECT      C3     3 C1   N2   C4
CONECT      O1     1 C6
CONECT      O2     2 C11  C14
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C19
CONECT      H15    1 C18
CONECT      H16    1 C17
CONECT      H17    1 C20
CONECT      H18    1 C16
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 N3
CONECT      H22    1 N3
END   
HET    0VD             46
HETNAM     0VD (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-y
HETNAM   2 0VD l)butan-2-one
FORMUL      0VD    C20 H21 N3 O2

RESIDUE   0VE     52
CONECT      N1     3 C2   C4   C10
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   N5   N9
CONECT      C4     3 N1   C6   C8
CONECT      N5     2 C3   C6
CONECT      C6     3 C4   N5   H1
CONECT      N7     2 C2   C11
CONECT      C8     3 C4   C13  C22
CONECT      N9     3 C3   C15  H2
CONECT      C10    3 N1   C11  H3
CONECT      C11    3 N7   C10  H4
CONECT      C12    3 N14  C16  C17
CONECT      C13    3 C8   C18  H5
CONECT      N14    3 C12  C25  C26
CONECT      C15    3 N9   C19  C20
CONECT      C16    3 C12  C19  H6
CONECT      C17    3 C12  C20  H7
CONECT      C18    3 C13  O21  C27
CONECT      C19    3 C15  C16  H8
CONECT      C20    3 C15  C17  H9
CONECT      O21    2 C18  H10
CONECT      C22    3 C8   C24  H11
CONECT      O23    2 C28  H12
CONECT      C24    3 C22  C27  H13
CONECT      C25    4 N14  C28  H14  H15
CONECT      C26    4 N14  C29  H16  H17
CONECT      C27    3 C18  C24  H18
CONECT      C28    4 O23  C25  H19  H20
CONECT      C29    4 C26  H21  H22  H23
CONECT      H1     1 C6
CONECT      H2     1 N9
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 O21
CONECT      H11    1 C22
CONECT      H12    1 O23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    0VE             52
HETNAM     0VE 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imida
HETNAM   2 0VE zo[1,2-a]pyrazin-5-yl]phenol
FORMUL      0VE    C22 H23 N5 O2

RESIDUE   0VF     61
CONECT      C1     3 N2   N3   N7
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   S9
CONECT      C6     3 C4   C5   N8
CONECT      N7     3 C1   C17  C21
CONECT      N8     2 C6   C12
CONECT      S9     2 C5   C12
CONECT      C10    3 N13  C18  O24
CONECT      N11    3 C4   C19  H1
CONECT      C12    3 N8   S9   H2
CONECT      N13    3 C10  C22  H3
CONECT      C14    3 C20  O25  O32
CONECT      C15    3 C16  C19  H4
CONECT      C16    3 C15  C23  O34
CONECT      C17    4 N7   C22  H5   H6
CONECT      C18    3 C10  C27  C28
CONECT      C19    3 N11  C15  C33
CONECT      C20    3 C14  C29  C30
CONECT      C21    4 N7   C26  H7   H8
CONECT      C22    4 N13  C17  C26  H9
CONECT      C23    3 C16  C31  O35
CONECT      O24    1 C10
CONECT      O25    1 C14
CONECT      C26    4 C21  C22  H10  H11
CONECT      C27    3 C18  C30  H12
CONECT      C28    3 C18  C29  H13
CONECT      C29    3 C20  C28  H14
CONECT      C30    3 C20  C27  H15
CONECT      C31    3 C23  C33  H16
CONECT      O32    2 C14  H17
CONECT      C33    3 C19  C31  H18
CONECT      O34    2 C16  C36
CONECT      O35    2 C23  C37
CONECT      C36    4 O34  H19  H20  H21
CONECT      C37    4 O35  H22  H23  H24
CONECT      H1     1 N11
CONECT      H2     1 C12
CONECT      H3     1 N13
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C29
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 O32
CONECT      H18    1 C33
CONECT      H19    1 C36
CONECT      H20    1 C36
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C37
END   
HET    0VF             61
HETNAM     0VF 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo
HETNAM   2 0VF [5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic
HETNAM   3 0VF  acid
FORMUL      0VF    C25 H24 N6 O5 S1

RESIDUE   0VG     50
CONECT      C1     3 N2   C3   N10
CONECT      N2     3 C1   N4   C13
CONECT      C3     3 C1   C5   N11
CONECT      N4     2 N2   C6
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 N4   C5   C15
CONECT      N7     2 C8   C12
CONECT      C8     3 N7   N9   C18
CONECT      N9     3 C8   C16  C17
CONECT      N10    2 C1   C14
CONECT      N11    3 C3   C12  H2
CONECT      C12    3 N7   N11  C19
CONECT      C13    3 N2   C14  H3
CONECT      C14    3 N10  C13  H4
CONECT      C15    3 C6   C23  C24
CONECT      C16    4 N9   C22  C25  H5
CONECT      C17    4 N9   C21  H6   H7
CONECT      C18    3 C8   C20  H8
CONECT      C19    3 C12  C20  H9
CONECT      C20    3 C18  C19  H10
CONECT      C21    4 C17  C22  H11  H12
CONECT      C22    4 C16  C21  H13  H14
CONECT      C23    3 C15  C26  H15
CONECT      C24    3 C15  C27  H16
CONECT      C25    4 C16  H17  H18  H19
CONECT      C26    3 C23  C28  H20
CONECT      C27    3 C24  C28  H21
CONECT      C28    3 C26  C27  H22
CONECT      H1     1 C5
CONECT      H2     1 N11
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
END   
HET    0VG             50
HETNAM     0VG N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phen
HETNAM   2 0VG ylimidazo[1,2-b]pyridazin-8-amine
FORMUL      0VG    C22 H22 N6

RESIDUE   0VH     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C9   H4
CONECT      C8     4 C4   C26  H5   H6
CONECT      C9     3 N7   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  N12  N18
CONECT      N12    2 C11  N13
CONECT      N13    2 N12  C14
CONECT      C14    3 C9   N13  C15
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  H8   H9
CONECT      N18    3 C11  C19  H10
CONECT      C19    4 N18  C20  C24  H11
CONECT      C20    4 C19  C21  N25  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C24    4 C19  C23  H19  H20
CONECT      N25    3 C20  H21  H22
CONECT      C26    4 C8   H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N17
CONECT      H9     1 N17
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N25
CONECT      H22    1 N25
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
END   
HET    0VH             51
HETNAM     0VH 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin
HETNAM   2 0VH -2-yl)amino]pyridazine-3-carboxamide
FORMUL      0VH    C18 H25 N7 O1

RESIDUE   0VJ     36
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C04  C08  O03
CONECT      C08    3 C07  C09  O
CONECT      C09    3 C08  C10  C11
CONECT      C10    3 C05  C09  O02
CONECT      C11    4 C09  C12  H5   H6
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  O01
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      O01    2 C15  C
CONECT      O02    1 C10
CONECT      O03    1 C07
CONECT      O      2 C08  H11
CONECT      C      4 O01  H12  H13  H14
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 O
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
END   
HET    0VJ             36
HETNAM     0VJ 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione
FORMUL      0VJ    C18 H14 O4

RESIDUE   0VK     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C48    4 C3   O49  H4   H5
CONECT      O49    2 C48  H6
CONECT      C52    4 C2   O53  H7   H8
CONECT      O53    2 C52  H9
CONECT      C10    4 C5   O1   H10  H11
CONECT      O1     2 C10  C14
CONECT      C14    3 O1   C17  C21
CONECT      C17    3 C14  C18  H12
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C14  C20  H14
CONECT      C8     4 C19  H15  H16  H17
CONECT      C7     3 C18  C9   C11
CONECT      C9     3 C7   C13  H18
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 C11  C16  H19
CONECT      C13    3 C9   C16  H20
CONECT      C16    3 C12  C13  C24
CONECT      C15    4 C11  C22  H21  H22
CONECT      C22    4 C15  C23  H23  H24
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H25  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C23    4 C22  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C48
CONECT      H5     1 C48
CONECT      H6     1 O49
CONECT      H7     1 C52
CONECT      H8     1 C52
CONECT      H9     1 O53
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C17
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
END   
HET    0VK             72
HETNAM     0VK 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-p
HETNAM   2 0VK ropylbiphenyl-4-yl)pentan-3-ol
FORMUL      0VK    C30 H38 O4

RESIDUE   0VM     41
CONECT      C8     3 C9   C14  C7
CONECT      C9     3 C8   C10  H1
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C10  C13  N4
CONECT      C13    3 C11  C14  H2
CONECT      C14    3 C8   C13  H3
CONECT      N3     3 C10  C12  H4
CONECT      C12    3 N3   N4   N1
CONECT      N4     2 C11  C12
CONECT      C15    3 C16  C20  O1
CONECT      C16    3 C15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C17  C19  N1
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C15  C19  H9
CONECT      N1     3 C12  C18  H10
CONECT      C7     2 C8   N2
CONECT      N2     1 C7
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   N5   O1
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H13
CONECT      O1     2 C15  C4
CONECT      C5     4 C3   F1   F3   F2
CONECT      F1     1 C5
CONECT      F3     1 C5
CONECT      F2     1 C5
CONECT      H1     1 C9
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 N3
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C6
END   
HET    0VM             41
HETNAM     0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amin
HETNAM   2 0VM o]-1H-benzimidazole-6-carbonitrile
FORMUL      0VM    C20 H12 F3 N5 O1

RESIDUE   0VN     40
CONECT      C4     3 C5   C10  C7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C8   N3
CONECT      C8     3 C6   C9   N4
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C4   C9   H3
CONECT      N3     3 C6   C11  H4
CONECT      C11    3 N3   N4   N1
CONECT      N4     2 C8   C11
CONECT      N1     3 C11  C15  H6
CONECT      C7     2 C4   N2
CONECT      N2     1 C7
CONECT      C12    3 C13  C17  C18
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C12  C16  H10
CONECT      C18    4 C12  C1   C2   C3
CONECT      C1     4 C18  H11  H12  H13
CONECT      C2     4 C18  H14  H15  H16
CONECT      C3     4 C18  H17  H18  H19
CONECT      H1     1 C5
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 N3
CONECT      H6     1 N1
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C3
END   
HET    0VN             40
HETNAM     0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbon
HETNAM   2 0VN itrile
FORMUL      0VN    C18 H18 N4

RESIDUE   0VO     64
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C10  C4
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C9   C11  C18
CONECT      C9     4 C7   C8   H4   H5
CONECT      C10    4 C5   O1   H6   H7
CONECT      C11    3 C7   C12  H8
CONECT      C12    3 C11  C16  H10
CONECT      C16    3 C12  C24  H12
CONECT      C18    3 C7   C19  C17
CONECT      C19    3 C18  C20  H14
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H15  H16
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C5   C3   H17
CONECT      C48    4 C3   O49  H18  H19
CONECT      O49    2 C48  H20
CONECT      C52    4 C2   O53  H21  H22
CONECT      O53    2 C52  H23
CONECT      O1     2 C10  C14
CONECT      C14    3 O1   C17  C21
CONECT      C17    3 C18  C14  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C14  C20  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C8     4 C9   H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H10    1 C12
CONECT      H12    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C4
CONECT      H18    1 C48
CONECT      H19    1 C48
CONECT      H20    1 O49
CONECT      H21    1 C52
CONECT      H22    1 C52
CONECT      H23    1 O53
CONECT      H24    1 C17
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 C8
END   
HET    0VO             64
HETNAM     0VO (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)
HETNAM   2 0VO -3-ethylnona-4,6-dien-3-ol
FORMUL      0VO    C26 H34 O4

RESIDUE   0VP     75
CONECT      O1     2 C10  C14
CONECT      O2     2 C24  H1
CONECT      C9     3 C13  C7   H2
CONECT      C10    4 O1   C5   H3   H4
CONECT      C11    3 C12  C15  C7
CONECT      C12    3 C11  C16  H5
CONECT      C13    3 C9   C16  H6
CONECT      C14    3 O1   C17  C21
CONECT      C15    4 C11  C22  H7   H8
CONECT      C16    3 C12  C13  C24
CONECT      C17    3 C14  C18  H9
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C14  C20  H11
CONECT      C22    4 C15  C23  H12  H13
CONECT      C23    4 C22  H14  H15  H16
CONECT      C24    4 O2   C16  C25  C26
CONECT      C25    4 C24  C29  H17  H18
CONECT      C26    4 C24  C28  H19  H20
CONECT      C27    4 C8   H21  H22  H23
CONECT      C28    4 C26  H24  H25  H26
CONECT      C29    4 C25  H27  H28  H29
CONECT      C1     3 C2   C6   H30
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H31
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C1   C5   H32
CONECT      C48    4 C3   O49  H33  H34
CONECT      O49    2 C48  H35
CONECT      C52    4 C2   O53  H36  H37
CONECT      O53    2 C52  H38
CONECT      C8     4 C19  C27  H39  H40
CONECT      C7     3 C9   C11  C18
CONECT      H1     1 O2
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C1
CONECT      H31    1 C4
CONECT      H32    1 C6
CONECT      H33    1 C48
CONECT      H34    1 C48
CONECT      H35    1 O49
CONECT      H36    1 C52
CONECT      H37    1 C52
CONECT      H38    1 O53
CONECT      H39    1 C8
CONECT      H40    1 C8
END   
HET    0VP             75
HETNAM     0VP 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-pr
HETNAM   2 0VP opylbiphenyl-4-yl)pentan-3-ol
FORMUL      0VP    C31 H40 O4

RESIDUE   0VQ     60
CONECT      C10    4 C5   C11  H1   H2
CONECT      C1     3 C2   C6   H3
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C10  C4   C6
CONECT      C26    3 C27  C34  C18
CONECT      C27    4 C26  C28  H6   H7
CONECT      C28    4 C27  H8   H9   H10
CONECT      C34    3 C26  C35  H11
CONECT      C35    3 C34  C37  H12
CONECT      C37    3 C35  C38  H13
CONECT      C38    4 C37  O39  C40  C44
CONECT      O39    2 C38  H14
CONECT      C40    4 C38  F41  F42  F43
CONECT      F41    1 C40
CONECT      F42    1 C40
CONECT      F43    1 C40
CONECT      C44    4 C38  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      C14    3 C17  C21  C11
CONECT      C17    3 C14  C18  H15
CONECT      C18    3 C26  C17  C19
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C14  C20  H18
CONECT      C11    4 C10  C14  H19  H20
CONECT      C48    4 C3   O49  H21  H22
CONECT      O49    2 C48  H23
CONECT      C52    4 C2   O53  H24  H25
CONECT      O53    2 C52  H26
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C34
CONECT      H12    1 C35
CONECT      H13    1 C37
CONECT      H14    1 O39
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C48
CONECT      H22    1 C48
CONECT      H23    1 O49
CONECT      H24    1 C52
CONECT      H25    1 C52
CONECT      H26    1 O53
END   
HET    0VQ             60
HETNAM     0VQ (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phe
HETNAM   2 0VQ nyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2
HETNAM   3 0VQ -ol
FORMUL      0VQ    C25 H26 F6 O3

RESIDUE   0VR     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H1
CONECT      O3P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 C2'  NH   H11  H12
CONECT      NH     3 C1'  C2   H13
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 NH   C1   C3
CONECT      C3     3 C2   C4   H14
CONECT      C4     3 C3   C5   H15
CONECT      C5     3 C4   C6   H16
CONECT      C6     3 C1   C5   H17
CONECT      C7     3 C1   O71  O72
CONECT      O71    2 C7   H18
CONECT      O72    1 C7
CONECT      H1     1 O2P
CONECT      H2     1 O3P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H13    1 NH
CONECT      H14    1 C3
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C6
CONECT      H18    1 O71
END   
HET    0VR             41
HETSYN     0VR 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribi
HETSYN   2 0VR tol
HETNAM     0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphat
HETNAM   2 0VR e
FORMUL      0VR    C12 H18 N1 O9 P1

RESIDUE   0VS     56
CONECT      C13    4 C12  C14  H1   H2
CONECT      C15    3 C14  O16  O17
CONECT      C20    3 C09  N21  O26
CONECT      C22    4 N21  C23  H3   H4
CONECT      C28    4 C27  H5   H6   H7
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C27
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  C05  C30
CONECT      C05    3 C04  C06  O29
CONECT      C06    3 C05  S07  C27
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09  H8   H9
CONECT      C09    4 C20  C08  N10  H10
CONECT      N10    3 C09  C11  H11
CONECT      C11    3 N10  C12  O19
CONECT      C12    4 C13  C11  H12  H13
CONECT      C14    4 C13  C15  N18  H14
CONECT      O16    2 C15  H15
CONECT      O17    1 C15
CONECT      N18    3 C14  H16  H17
CONECT      O19    1 C11
CONECT      N21    3 C20  C22  H19
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23  H20
CONECT      O25    1 C23
CONECT      O26    1 C20
CONECT      C27    3 C28  C02  C06
CONECT      O29    1 C05
CONECT      C30    3 C04  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 C31  C33  H23
CONECT      C33    3 C03  C32  H24
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 O16
CONECT      H16    1 N18
CONECT      H17    1 N18
CONECT      H19    1 N21
CONECT      H20    1 O24
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C32
CONECT      H24    1 C33
END   
HET    0VS             56
HETNAM     0VS L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronapht
HETNAM   2 0VS halen-2-yl)-L-cysteinylglycine
FORMUL      0VS    C21 H23 N3 O8 S1

RESIDUE   0VT     23
CONECT      C4     4 C5   C3   H42  H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C8   O9
CONECT      C7     4 C2   H73  H72  H71
CONECT      C8     4 C6   H83  H82  H81
CONECT      C1     4 C2   H11  H13  H12
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H31
CONECT      O9     1 C6
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H11    1 C1
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
END   
HET    0VT             23
HETSYN     0VT 6-methyl-5-hepten-2-one
HETNAM     0VT 6-methylhept-5-en-2-one
FORMUL      0VT    C8 H14 O1

RESIDUE   0VU     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   N1   O1
CONECT      N1     3 C7   C8   C12
CONECT      N2     2 C15  C16
CONECT      N3     2 C13  C16
CONECT      N4     3 C16  C17  H5
CONECT      C8     4 N1   C9   H6   H7
CONECT      O1     1 C7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 N1   C11  H14  H15
CONECT      C13    3 C3   N3   C14
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 N2   C14  H17
CONECT      C16    3 N2   N3   N4
CONECT      C17    3 N4   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S1
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      S1     4 C20  O2   O3   N5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N5     3 S1   H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 N4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 N5
CONECT      H23    1 N5
END   
HET    0VU             54
HETNAM     0VU 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl}
HETNAM   2 0VU amino)benzenesulfonamide
FORMUL      0VU    C22 H23 N5 O3 S1

RESIDUE   0VV     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   H4   H5
CONECT      C10    3 N7   N9   N11
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C10  C4   H7
CONECT      N9     3 C8   C10  H11
CONECT      N11    2 C10  S12
CONECT      S12    4 N11  N13  O14  O15
CONECT      N13    3 S12  H9   H10
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H9     1 N13
CONECT      H10    1 N13
CONECT      H11    1 N9
END   
HET    0VV             25
HETNAM     0VV N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric di
HETNAM   2 0VV amide
FORMUL      0VV    C8 H10 N4 O2 S1

RESIDUE   0VW     21
CONECT      C1     3 N2   N3   N7
CONECT      N2     2 C1   S8
CONECT      N3     3 C1   C4   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   N7   H6   H7
CONECT      N7     3 C1   C6   H8
CONECT      S8     4 N2   N9   O10  O11
CONECT      N9     3 S8   H9   H10
CONECT      O10    1 S8
CONECT      O11    1 S8
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 N7
CONECT      H9     1 N9
CONECT      H10    1 N9
CONECT      H1     1 N3
END   
HET    0VW             21
HETNAM     0VW N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
FORMUL      0VW    C4 H10 N4 O2 S1

RESIDUE   0VX     17
CONECT      C2     3 O4   N1   N3
CONECT      O4     2 C2   C6
CONECT      N1     3 C2   C5   H1
CONECT      N3     2 C2   S7
CONECT      C5     4 N1   C6   H2   H3
CONECT      C6     4 O4   C5   H4   H5
CONECT      S7     4 N3   N8   O9   O10
CONECT      N8     3 S7   H6   H7
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 N8
CONECT      H7     1 N8
END   
HET    0VX             17
HETNAM     0VX N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
FORMUL      0VX    C3 H7 N3 O3 S1

RESIDUE   0VY     24
CONECT      C2     3 N1   N3   N4
CONECT      C7     4 C8   C6   H1   H9
CONECT      C8     4 C7   N1   H2   H10
CONECT      N1     3 C2   C8   C5
CONECT      N3     2 C2   S9
CONECT      N4     3 C2   H4   H3
CONECT      C5     4 N1   C6   H5   H11
CONECT      C6     4 C7   C5   H6   H12
CONECT      S9     4 N3   N10  O11  O12
CONECT      N10    3 S9   H7   H8
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N10
CONECT      H8     1 N10
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H3     1 N4
CONECT      H11    1 C5
CONECT      H12    1 C6
END   
HET    0VY             24
HETNAM     0VY N'-sulfamoylpyrrolidine-1-carboximidamide
FORMUL      0VY    C5 H12 N4 O2 S1

RESIDUE   0VZ     26
CONECT      C2     3 S1   N3   N4
CONECT      C11    3 C5   O12  O13
CONECT      C14    4 C15  O13  H1   H2
CONECT      C15    4 C14  H3   H4   H5
CONECT      S1     2 C2   C6
CONECT      N3     2 C2   S7
CONECT      N4     3 C2   C5   H6
CONECT      C5     4 C11  N4   C6   H7
CONECT      C6     4 S1   C5   H8   H9
CONECT      S7     4 N3   N8   O9   O10
CONECT      N8     3 S7   H10  H11
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 N4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N8
CONECT      H11    1 N8
END   
HET    0VZ             26
HETNAM     0VZ ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-car
HETNAM   2 0VZ boxylate
FORMUL      0VZ    C6 H11 N3 O4 S2

RESIDUE   0W0     69
CONECT      C      3 CA   O    H1
CONECT      CA     4 C    N    C23  H2
CONECT      N      3 CA   C24  H3
CONECT      O      1 C
CONECT      C2     3 C1   C3   H4
CONECT      C21    3 C35  S20  H5
CONECT      C1     3 C2   C6   N5
CONECT      C35    3 C21  C26  N18
CONECT      C3     3 C2   C14  O4
CONECT      C19    3 N18  N36  S20
CONECT      C11    3 C6   C10  H6
CONECT      C8     3 C9   N7   H7
CONECT      C6     3 C1   C11  N7
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C11  C9   O12
CONECT      C26    3 C35  C24  N27
CONECT      C14    3 C3   N15  O16
CONECT      C24    3 N    C26  O25
CONECT      C30    3 C29  O34  O33
CONECT      C31    4 C29  H8   H9   H10
CONECT      C32    4 C29  H11  H12  H13
CONECT      C37    4 C23  N15  H14  H15
CONECT      C23    4 CA   C37  N22  H16
CONECT      C29    4 C30  C31  C32  O28
CONECT      N5     2 C1   O4
CONECT      N18    2 C35  C19
CONECT      N27    2 C26  O28
CONECT      N7     3 C8   C6   O17
CONECT      N36    3 C19  H17  H18
CONECT      N15    3 C14  C37  H19
CONECT      N22    3 C23  S38  H20
CONECT      O34    2 C30  H21
CONECT      O41    2 S38  H24
CONECT      O12    1 C10
CONECT      O16    1 C14
CONECT      O25    1 C24
CONECT      O33    1 C30
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O4     2 C3   N5
CONECT      O13    2 C9   H22
CONECT      O17    2 N7   H23
CONECT      O28    2 C29  N27
CONECT      S20    2 C21  C19
CONECT      S38    4 N22  O41  O39  O40
CONECT      H1     1 C
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 C2
CONECT      H5     1 C21
CONECT      H6     1 C11
CONECT      H7     1 C8
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C31
CONECT      H11    1 C32
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C23
CONECT      H17    1 N36
CONECT      H18    1 N36
CONECT      H19    1 N15
CONECT      H20    1 N22
CONECT      H21    1 O34
CONECT      H22    1 O13
CONECT      H23    1 O17
CONECT      H24    1 O41
END   
HET    0W0             69
HETNAM     0W0 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihyd
HETNAM   2 0W0 roxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-
HETNAM   3 0W0 formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2
HETNAM   4 0W0 ,6,9-triazadodec-8-en-12-oic acid
FORMUL      0W0    C22 H24 N8 O13 S2

RESIDUE   0W1     21
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  OAD  CAJ
CONECT      OAD    2 CAH  H1
CONECT      CAJ    3 CAH  CAE  SAG
CONECT      CAE    3 CAJ  CAK  H2
CONECT      SAG    2 CAJ  CAL
CONECT      CAL    3 SAG  CAK  NAM
CONECT      CAK    3 CAE  CAL  CAI
CONECT      CAI    3 CAK  CAA  NAF
CONECT      CAA    4 CAI  H3   H4   H5
CONECT      NAF    2 CAI  NAM
CONECT      NAM    3 CAL  NAF  CAB
CONECT      CAB    4 NAM  H6   H7   H8
CONECT      H1     1 OAD
CONECT      H2     1 CAE
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
END   
HET    0W1             21
HETNAM     0W1 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
FORMUL      0W1    C8 H8 N2 O2 S1

RESIDUE   0W2     71
CONECT      C5     4 N3   C4   C66  H1
CONECT      C6     3 N3   N4   O1
CONECT      N1     3 C11  N2   C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      N3     3 C5   C6   H4
CONECT      C4     3 C5   O2   N2
CONECT      C11    3 N1   C12  C16
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C31    4 N4   C36  C32  H9
CONECT      N4     3 C6   C31  H10
CONECT      O1     1 C6
CONECT      C66    4 C5   H11  H12  H13
CONECT      O2     1 C4
CONECT      N2     3 N1   C4   C3
CONECT      F1     1 C12
CONECT      C1     4 N1   C2   C21  H14
CONECT      C21    3 C1   C26  C22
CONECT      C26    3 C21  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C24    3 C25  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C21  C23  CL1
CONECT      CL1    1 C22
CONECT      C3     4 C2   N2   H19  H20
CONECT      C36    4 C31  C37  C35  H21
CONECT      C37    4 C36  C38  H22  H23
CONECT      C38    4 C37  C40  C39  H24
CONECT      C40    4 C38  C32  H25  H26
CONECT      C32    4 C31  C40  C33  H27
CONECT      C33    4 C32  C34  H28  H29
CONECT      C34    4 C33  C39  C35  H30
CONECT      C39    4 C38  C34  H31  H32
CONECT      C35    4 C36  C34  H33  H34
CONECT      H1     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C31
CONECT      H10    1 N4
CONECT      H11    1 C66
CONECT      H12    1 C66
CONECT      H13    1 C66
CONECT      H14    1 C1
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C36
CONECT      H22    1 C37
CONECT      H23    1 C37
CONECT      H24    1 C38
CONECT      H25    1 C40
CONECT      H26    1 C40
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C35
CONECT      H34    1 C35
END   
HET    0W2             71
HETNAM     0W2 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)py
HETNAM   2 0W2 razolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tric
HETNAM   3 0W2 yclo[3.3.1.1~3,7~]dec-2-yl]urea
FORMUL      0W2    C29 H34 Cl1 F1 N4 O2

RESIDUE   0W3    122
CONECT      O0     2 C2   C4
CONECT      O1     2 C3   C5
CONECT      C2     4 O0   C3   C6   H2
CONECT      O2     2 C11  HO2
CONECT      C3     4 O1   C2   C7   C10
CONECT      O3     2 C14  HO3
CONECT      C4     4 O0   C8   C11  C13
CONECT      O4     2 C17  HO4
CONECT      C5     4 O1   C9   C12  H5
CONECT      O5     1 C26
CONECT      C6     4 C2   C8   H6   H6A
CONECT      O6     1 C27
CONECT      C7     4 C3   C9   H7   H7A
CONECT      O7     1 C42
CONECT      C8     4 C4   C6   H8   H8A
CONECT      O8     2 C42  HO8
CONECT      C9     4 C5   C7   H9   H9A
CONECT      C10    4 C3   H10 H10A H10B
CONECT      C11    4 O2   C4   C15  H11
CONECT      C12    4 C5   C14  H12 H12A
CONECT      C13    4 C4   H13 H13A H13B
CONECT      C14    4 O3   C12  C16  H14
CONECT      C15    4 C11  H15 H15A H15B
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 O4   C16  C19  H17
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C17  C20  C21  H19
CONECT      C20    3 C19  C22  H20
CONECT      C21    4 C19  H21 H21A H21B
CONECT      C22    3 C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C28  C33  H24
CONECT      C25    4 C26  C28  C34  H25
CONECT      C26    3 O5   C25  C30
CONECT      C27    3 O6   C29  C30
CONECT      C28    4 C24  C25  H28 H28A
CONECT      C29    4 C27  C31  C36  H29
CONECT      C30    4 C26  C27  H30 H30A
CONECT      C31    4 C29  C32  H31 H31A
CONECT      C32    4 C31  C35  C38  H32
CONECT      C33    4 C24  H33 H33A H33B
CONECT      C34    4 C25  H34 H34A H34B
CONECT      C35    4 C32  C37  H35 H35A
CONECT      C36    4 C29  H36 H36A H36B
CONECT      C37    4 C35  C39  C40  H37
CONECT      C38    4 C32  H38 H38A H38B
CONECT      C39    4 C37  C41  H39 H39A
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C41    4 C39  C42  H41 H41A
CONECT      C42    3 O7   O8   C41
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
END   
HET    0W3            122
HETSYN     0W3 Ionomycin
HETNAM     0W3 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-
HETNAM   2 0W3 22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimet
HETNAM   3 0W3 hyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-hepta
HETNAM   4 0W3 methyl-9,11-dioxodocos-16-enoic acid
FORMUL      0W3    C41 H72 O9

RESIDUE   0W5     37
CONECT      O1     1 C2
CONECT      C2     3 O1   C27  OXT
CONECT      C27    3 C2   C28  H28
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    4 C30  C32  H32  H33
CONECT      C32    4 C31  C33  H34  H35
CONECT      C33    4 C32  C34  H36  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  C38  H42
CONECT      C37    4 C36  H43  H44  H45
CONECT      C38    4 C36  H46  H47  H48
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C37
CONECT      H46    1 C38
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      OXT    2 C2   HXT
CONECT      HXT    1 OXT
END   
HET    0W5             37
HETNAM     0W5 (2E,4E)-11-methyldodeca-2,4-dienoic acid
FORMUL      0W5    C13 H22 O2

RESIDUE   0W6     19
CONECT      N14    3 C15  H10  H2
CONECT      C15    4 N14  C16  C17  H11
CONECT      C16    4 C15  H12  H13  H14
CONECT      C17    4 C15  C18  H15  H16
CONECT      C18    4 C17  C19  H17  H18
CONECT      C19    3 C18  O20  OXT
CONECT      O20    1 C19
CONECT      H10    1 N14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      OXT    2 C19  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N14
END   
HET    0W6             19
HETSYN     0W6 (2E,4S)-4-aminopent-2-enoic acid, Bound form
HETNAM     0W6 (4S)-4-aminopentanoic acid
FORMUL      0W6    C5 H11 N1 O2

RESIDUE   0W7     41
CONECT      O17    1 C14
CONECT      C14    3 O17  N15  C13
CONECT      N15    3 C14  C16  H1
CONECT      C16    3 N15  C19  C23
CONECT      C19    3 C16  C20  H2
CONECT      C20    3 C19  C21  H3
CONECT      C23    3 C16  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C20  C22  H6
CONECT      C13    4 C14  C2   H7   H8
CONECT      C2     3 C13  N3   N1
CONECT      N3     3 C2   C4   H9
CONECT      C4     3 N3   O18  C5
CONECT      O18    1 C4
CONECT      C5     3 C4   C6   H10
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   C8   C12
CONECT      C8     4 N7   C9   H11  H12
CONECT      C12    4 N7   C11  H13  H14
CONECT      C11    4 C12  O10  H15  H16
CONECT      O10    2 C11  C9
CONECT      C9     4 C8   O10  H17  H18
CONECT      H1     1 N15
CONECT      H2     1 C19
CONECT      H3     1 C20
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N3
CONECT      H10    1 C5
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C9
END   
HET    0W7             41
HETNAM     0W7 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]-
HETNAM   2 0W7 N-phenylacetamide
FORMUL      0W7    C16 H18 N4 O3

RESIDUE   0W8     22
CONECT      O      1 C8
CONECT      C8     3 O    N    N1
CONECT      N      3 C8   C1   C2
CONECT      C1     4 N    C    H3   H4
CONECT      C      4 C1   H2   H    H1
CONECT      N1     3 C8   C7   H9
CONECT      C7     3 N1   C2   C6
CONECT      C2     3 N    C7   C3
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C2   C4   H8
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H1     1 C
CONECT      H9     1 N1
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C3
END   
HET    0W8             22
HETNAM     0W8 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
FORMUL      0W8    C9 H10 N2 O1

RESIDUE   0WA     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C7   F6
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C2   N9
CONECT      C10    3 N9   N11  S14
CONECT      C13    3 C12  S14  H3
CONECT      C15    3 C20  C12  C16
CONECT      C17    3 C16  N18  H4
CONECT      C20    3 C15  C19  H5
CONECT      O1     2 C2   H6
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H7
CONECT      F6     1 C5
CONECT      N9     3 C8   C10  H8
CONECT      N11    2 C10  C12
CONECT      C12    3 C13  C15  N11
CONECT      S14    2 C10  C13
CONECT      C16    3 C15  C17  H9
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  N18  H10
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C13
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 O1
CONECT      H7     1 C3
CONECT      H8     1 N9
CONECT      H9     1 C16
CONECT      H10    1 C19
END   
HET    0WA             30
HETNAM     0WA 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}ph
HETNAM   2 0WA enol
FORMUL      0WA    C14 H10 F1 N3 O1 S1

RESIDUE   0WB     32
CONECT      C7     3 C5   C8   H1
CONECT      C2     3 O1   C3   C8
CONECT      C10    3 N9   N11  S14
CONECT      C4     3 C3   C5   H2
CONECT      O1     2 C2   H3
CONECT      C3     3 C2   C4   H4
CONECT      C5     3 C7   C4   F6
CONECT      F6     1 C5
CONECT      C8     3 C7   C2   N9
CONECT      N9     3 C10  C8   H5
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C15
CONECT      C13    3 C12  S14  H6
CONECT      S14    2 C10  C13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C15  C19  H10
CONECT      C21    2 C17  N22
CONECT      N22    1 C21
CONECT      H1     1 C7
CONECT      H2     1 C4
CONECT      H3     1 O1
CONECT      H4     1 C3
CONECT      H5     1 N9
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
END   
HET    0WB             32
HETNAM     0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl
HETNAM   2 0WB }benzonitrile
FORMUL      0WB    C16 H10 F1 N3 O1 S1

RESIDUE   0WC     43
CONECT      C4     2 C5   C2
CONECT      C5     2 C4   C6
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      N12    3 C13  C15  C11
CONECT      C13    3 N12  C9   C14
CONECT      C15    3 N12  C21  N16
CONECT      C17    3 N16  N18  N19
CONECT      C20    3 C21  N19  H5
CONECT      C21    3 C15  C20  CL
CONECT      C26    3 C25  S27  H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C2     4 C4   C1   O3   C23
CONECT      O3     2 C2   H10
CONECT      C9     3 C8   C10  C13
CONECT      C11    4 C10  N12  H11  H12
CONECT      C14    3 C6   C13  H13
CONECT      N16    2 C15  C17
CONECT      N18    3 C17  H14  H15
CONECT      N19    2 C17  C20
CONECT      CL     1 C21
CONECT      C23    3 C2   N24  S27
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H16
CONECT      S27    2 C26  C23
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C20
CONECT      H6     1 C26
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C14
CONECT      H14    1 N18
CONECT      H15    1 N18
CONECT      H16    1 C25
END   
HET    0WC             43
HETNAM     0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-
HETNAM   2 0WC 1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
FORMUL      0WC    C19 H16 Cl1 N5 O1 S1

RESIDUE   0WD     78
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N  H1   H2
CONECT      C3N    3 C7N  C2N  C4N
CONECT      C2N    3 C3N  N1N  H3
CONECT      C4N    4 C3N  C5N  H4   H30
CONECT      C5N    3 C4N  C6N  H5
CONECT      C6N    3 C5N  N1N  H6
CONECT      N1N    3 C2N  C6N  C1M
CONECT      C1M    4 N1N  C2M  O4M  H7
CONECT      C2M    4 C1M  O2M  C3M  H8
CONECT      O2M    2 C2M  H9
CONECT      C3M    4 C2M  O3M  C4M  H10
CONECT      O3M    2 C3M  H11
CONECT      O4M    2 C1M  C4M
CONECT      C4M    4 C3M  O4M  C5M  H12
CONECT      C5M    4 C4M  O5M  H13  H14
CONECT      O5M    2 C5M  PN
CONECT      PN     4 O5M  O1N  O2N  O3P
CONECT      O1N    2 PN   H15
CONECT      O2N    1 PN
CONECT      O3P    2 PN   PA
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H16
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H17  H18
CONECT      C4B    4 C5B  C3B  O4B  H19
CONECT      C3B    4 C4B  O3B  C2B  H20
CONECT      O3B    2 C3B  P2'
CONECT      P2'    4 O3B  OP2  OP1  OP3
CONECT      OP2    2 P2'  H21
CONECT      OP1    2 P2'  H22
CONECT      OP3    1 P2'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H23
CONECT      C2B    4 C3B  C1B  O2B  H24
CONECT      O2B    2 C2B  H25
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H26
CONECT      N1A    2 C2A  C6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H27  H28
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H29
CONECT      H1     1 N7N
CONECT      H2     1 N7N
CONECT      H3     1 C2N
CONECT      H4     1 C4N
CONECT      H5     1 C5N
CONECT      H6     1 C6N
CONECT      H7     1 C1M
CONECT      H8     1 C2M
CONECT      H9     1 O2M
CONECT      H10    1 C3M
CONECT      H11    1 O3M
CONECT      H12    1 C4M
CONECT      H13    1 C5M
CONECT      H14    1 C5M
xxCONECT      H15    1 O1N
xxCONECT      H16    1 O2A
CONECT      H17    1 C5B
CONECT      H18    1 C5B
CONECT      H19    1 C4B
CONECT      H20    1 C3B
xxCONECT      H21    1 OP2
xxCONECT      H22    1 OP1
CONECT      H23    1 C1B
CONECT      H24    1 C2B
CONECT      H25    1 O2B
CONECT      H26    1 C2A
CONECT      H27    1 N6A
CONECT      H28    1 N6A
CONECT      H29    1 C8A
CONECT      H30    1 C4N
END   
HET    0WD             78
HETNAM     0WD [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4
HETNAM   2 0WD -bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 
HETNAM   3 0WD [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosp
HETNAM   4 0WD honooxy-oxolan-2-yl]methyl hydrogen phosphate
FORMUL      0WD    C21 H30 N7 O17 P3

RESIDUE   0WE     51
CONECT      O2     1 C1
CONECT      C1     3 O2   C17  N3
CONECT      C17    4 C1   C18  H1   H2
CONECT      C18    4 C17  C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C26  C22
CONECT      C26    4 C23  C25  H6   H7
CONECT      C25    4 C26  C37  H8   H9
CONECT      C20    3 C19  N21  H10
CONECT      N21    2 C20  C22
CONECT      C22    3 C23  N21  N36
CONECT      N36    3 C22  C37  H11
CONECT      C37    3 C25  N36  O28
CONECT      O28    1 C37
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   O10  C7
CONECT      O10    2 C6   C9
CONECT      C9     3 O10  C8   C14
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 C6   C8   C38
CONECT      C38    4 C7   H17  H18  H19
CONECT      C14    3 C9   C13  H20
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C11    3 C8   C12  H23
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 C20
CONECT      H11    1 N36
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 C38
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C11
END   
HET    0WE             51
HETNAM     0WE N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-ox
HETNAM   2 0WE o-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
FORMUL      0WE    C22 H23 N3 O3

RESIDUE   0WF     53
CONECT      C1     4 C2   H3   H4   H2
CONECT      C2     4 C1   C3   N5   H5
CONECT      C3     3 C2   N1   N4
CONECT      N1     3 C3   C4   H1
CONECT      C4     3 N1   O1   C5
CONECT      O1     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N2   H6
CONECT      N2     2 C6   N3
CONECT      N3     3 N2   C7   C8
CONECT      C7     3 C5   N3   N4
CONECT      N4     2 C3   C7
CONECT      C8     4 N3   C9   C12  H7
CONECT      C9     4 C8   C10  H8   H9
CONECT      C10    4 C9   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C8   C11  H15  H14
CONECT      N5     3 C2   C13  C15
CONECT      C13    4 N5   C14  H17  H16
CONECT      C14    4 C13  C15  O2   H18
CONECT      C15    4 N5   C14  H19  H20
CONECT      O2     2 C14  C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C16  C20  H25
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C2
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C12
CONECT      H14    1 C12
CONECT      H17    1 C13
CONECT      H16    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
END   
HET    0WF             53
HETNAM     0WF 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-
HETNAM   2 0WF 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      0WF    C21 H25 N5 O2

RESIDUE   0WG     40
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C23
CONECT      C3     3 N2   N4   C18
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   C7
CONECT      N6     3 C5   H4   H5
CONECT      C7     3 C5   C8   C10
CONECT      C8     4 C7   N9   H6   H7
CONECT      N9     3 C8   H8   H9
CONECT      C10    3 C7   C11  C18
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  BR1
CONECT      BR1    1 C16
CONECT      C18    3 C3   C10  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  H15  H16  H17
CONECT      C23    3 N2   N21  O24
CONECT      O24    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N6
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N9
CONECT      H9     1 N9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    0WG             40
HETNAM     0WG 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylp
HETNAM   2 0WG yrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
FORMUL      0WG    C16 H16 Br1 N5 O2

RESIDUE   0WH     53
CONECT      C      3 N    N01  C21
CONECT      F      1 C20
CONECT      N      2 C    C23
CONECT      O      1 C12
CONECT      C01    4 N01  H01 H01A H01B
CONECT      F01    1 C20
CONECT      N01    3 C    C01  C02
CONECT      C02    3 N01  C03  H02
CONECT      F02    1 C20
CONECT      N02    3 C07  C08  C12
CONECT      C03    3 C02  C04  C21
CONECT      N03    3 C22 HN03 HN0A
CONECT      C04    3 C03  C05  C11
CONECT      N04    2 C22  C23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 N02  C06  C10
CONECT      C08    4 N02  C09  H08 H191
CONECT      C09    4 C08  C10  H09  H20
CONECT      C10    3 C07  C09  C11
CONECT      C11    3 C04  C10  H11
CONECT      C12    3 O    N02  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 F    F01  F02  C18
CONECT      C21    3 C    C03  C22
CONECT      C22    3 N03  N04  C21
CONECT      C23    3 N    N04  H23
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H191    1 C08
CONECT      H20    1 C09
END   
HET    0WH             53
HETNAM     0WH 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)
HETNAM   2 0WH -2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)pheny
HETNAM   3 0WH l]ethanone
FORMUL      0WH    C24 H20 F3 N5 O1

RESIDUE   0WK     28
CONECT      C1     4 C2   O5   H1   H2
CONECT      C2     4 C1   C3   O2   H3
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   O5   H6
CONECT      C6     4 C5   O6   H7   H8
CONECT      O2     2 C2   H9
CONECT      O3     2 C3   H10
CONECT      O4     2 C4   H11
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H12
CONECT      O3P    2 P    H13
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 O2
CONECT      H10    1 O3
CONECT      H11    1 O4
xxCONECT      H12    1 O2P
xxCONECT      H13    1 O3P
END   
HET    0WK             28
HETNAM     0WK 1,5-anhydro-6-O-phosphono-D-glucitol
FORMUL      0WK    C6 H13 O8 P1

RESIDUE   0WL     50
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   N20  H2
CONECT      C3     3 C1   N21  H3
CONECT      C4     3 C5   N22  H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N23  N24
CONECT      C7     3 C16  N20  N21
CONECT      C8     3 C5   N25  O27
CONECT      C9     3 C19  N23  N25
CONECT      C10    4 C11  C12  H5   H6
CONECT      C11    4 C10  C13  H7   H8
CONECT      C12    4 C10  C17  H9   H10
CONECT      C13    4 C11  C17  H11  H12
CONECT      C14    4 C16  N26  H13  H14
CONECT      C15    4 C16  N26  H15  H16
CONECT      C16    4 C7   C14  C15  H17
CONECT      C17    4 C12  C13  N24  H18
CONECT      C18    4 C19  H19  H20  H21
CONECT      C19    4 C9   C18  N26  H22
CONECT      N20    2 C2   C7
CONECT      N21    2 C3   C7
CONECT      N22    2 C4   N24
CONECT      N23    2 C6   C9
CONECT      N24    3 C6   C17  N22
CONECT      N25    3 C8   C9   H23
CONECT      N26    3 C14  C15  C19
CONECT      O27    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 N25
END   
HET    0WL             50
HETNAM     0WL 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-y
HETNAM   2 0WL l]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      0WL    C19 H23 N7 O1

RESIDUE   0WM     59
CONECT      C1     3 N2   N3   H1
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   N26
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C7   C10  O20
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C4   C16 HN11
CONECT      C12    3 C13  C14  CL1
CONECT      C13    3 C12  C15  F18
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 N11  C14  C17
CONECT      C17    3 C15  C16  H17
CONECT      F18    1 C13
CONECT      CL1    1 C12
CONECT      O20    2 C9   C21
CONECT      C21    4 O20  C22  C25  H21
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H24 H24A
CONECT      C25    4 C21  C24  H25 H25A
CONECT      N26    3 C7   C27 HN26
CONECT      C27    3 N26  C28  O29
CONECT      C28    3 C27  C30  H28
CONECT      O29    1 C27
CONECT      C30    3 C28  C31  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 N32  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    0WM             59
HETSYN     0WM Afatinib
HETNAM     0WM (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetr
HETNAM   2 0WM ahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)b
HETNAM   3 0WM ut-2-enamide
FORMUL      0WM    C24 H25 Cl1 F1 N5 O3

RESIDUE   0WN     61
CONECT      C1     3 N2   N3   H1
CONECT      N2     2 C1   C4
CONECT      N3     2 C1   C5
CONECT      C4     3 N2   C6   N11
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   N26
CONECT      C8     3 C6   C7   H2
CONECT      C9     3 C7   C10  O20
CONECT      C10    3 C5   C9   H3
CONECT      N11    3 C4   C16  H4
CONECT      C12    3 C13  C14  CL1
CONECT      C13    3 C12  C15  F18
CONECT      C14    3 C12  C16  H5
CONECT      C15    3 C13  C17  H6
CONECT      C16    3 N11  C14  C17
CONECT      C17    3 C15  C16  H7
CONECT      F18    1 C13
CONECT      CL1    1 C12
CONECT      O20    2 C9   C21
CONECT      C21    4 O20  C22  C25  H8
CONECT      C22    4 C21  O23  H9   H10
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H11  H12
CONECT      C25    4 C21  C24  H13  H14
CONECT      N26    3 C7   C27  H15
CONECT      C27    3 N26  C28  O29
CONECT      C28    4 C27  C30  H16  H17
CONECT      O29    1 C27
CONECT      C30    4 C28  C31  H18  H19
CONECT      C31    4 C30  N32  H20  H21
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H23  H24  H25
CONECT      C34    4 N32  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 N11
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C17
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 N26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C34
END   
HET    0WN             61
HETSYN     0WN Afatinib, bound form
HETNAM     0WN N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydr
HETNAM   2 0WN ofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butana
HETNAM   3 0WN mide
FORMUL      0WN    C24 H27 Cl1 F1 N5 O3

RESIDUE   0WO     50
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAU  HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAP  SAR  HB
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      OAH    2 CAT HOAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      NAN    2 OAQ  CAX
CONECT      NAP    3 CB   CBB HNAP
CONECT      OAQ    2 NAN  CAV
CONECT      SAR    2 CB   CBC
CONECT      CAT    3 OAE  OAH  CBB
CONECT      CAU    3 N    OAF  CAY
CONECT      CAV    3 CAA  OAQ  CAY
CONECT      CAW    3 CAL  CAM  CAX
CONECT      CAX    3 NAN  CAW  CAY
CONECT      CAY    3 CAU  CAV  CAX
CONECT      CBB    4 NAP  CAT  CBC  HBB
CONECT      CBC    4 CAB  CAC  SAR  CBB
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HBB    1 CBB
END   
HET    0WO             50
HETSYN     0WO Oxacillin, hydroxylated form
HETNAM     0WO (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4
HETNAM   2 0WO -yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidin
HETNAM   3 0WO e-4-carboxylic acid
FORMUL      0WO    C19 H21 N3 O6 S1

RESIDUE   0WP     56
CONECT      C1     3 C2   O3   N12
CONECT      C2     3 C1   C4   C8
CONECT      O3     1 C1
CONECT      C4     3 C2   C5   F10
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C2   C7   F9
CONECT      F9     1 C8
CONECT      F10    1 C4
CONECT      N11    3 C5   C13  H3
CONECT      N12    3 C1   C24  H4
CONECT      C13    3 N11  C14  O15
CONECT      C14    3 C13  C16  C20
CONECT      O15    1 C13
CONECT      C16    3 C14  C17  H5
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C14  C19  H8
CONECT      C21    4 C19  C22  C23  C33
CONECT      C22    4 C21  H9   H10  H11
CONECT      C23    4 C21  H12  H13  H14
CONECT      C24    3 N12  C25  C29
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  N28  N32
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H16
CONECT      C30    3 C26  N31  O35
CONECT      N31    3 C30  N32  H17
CONECT      N32    2 C27  N31
CONECT      C33    2 C21  N34
CONECT      N34    1 C33
CONECT      O35    2 C30  C36
CONECT      C36    4 O35  H18  H19  H20
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 N11
CONECT      H4     1 N12
CONECT      H5     1 C16
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 N31
CONECT      H18    1 C36
CONECT      H19    1 C36
CONECT      H20    1 C36
END   
HET    0WP             56
HETNAM     0WP 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N
HETNAM   2 0WP -(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
FORMUL      0WP    C25 H20 F2 N6 O3

RESIDUE   0WR     78
CONECT      C1     4 C2   H1   H2   H3
CONECT      N1     3 C6   C7   C9
CONECT      O1     2 C17  C18
CONECT      C2     4 C1   O2   C3   C4
CONECT      N2     2 C10  C11
CONECT      O2     2 C2   H5
CONECT      C3     4 C2   H6   H7   H8
CONECT      N3     3 C10  C12  C13
CONECT      C4     4 C2   C5   C8   H9
CONECT      N4     2 C12  C14
CONECT      C5     4 C4   C6   H10  H11
CONECT      N5     2 C14  C15
CONECT      C6     4 N1   C5   H12  H13
CONECT      N6     3 C15  C16  C19
CONECT      C7     4 N1   C8   H14  H15
CONECT      C8     4 C4   C7   H16  H17
CONECT      C9     4 N1   C10  H18  H19
CONECT      C10    3 N2   N3   C9
CONECT      C11    3 N2   C12  C15
CONECT      C12    3 N3   N4   C11
CONECT      C13    4 N3   H20  H21  H22
CONECT      C14    3 N4   N5   N7
CONECT      C15    3 N5   N6   C11
CONECT      C16    4 N6   C17  H23  H24
CONECT      C17    4 O1   C16  H25  H26
CONECT      C18    4 O1   C19  H27  H28
CONECT      C19    4 N6   C18  H29  H30
CONECT      N7     3 C14  C20  C26
CONECT      C20    3 N7   C21  C25
CONECT      C21    3 C20  C22  H31
CONECT      C22    3 C21  C23  H32
CONECT      C23    3 C22  C24  H33
CONECT      C24    3 C23  C25  H34
CONECT      C25    3 C20  C24  N8
CONECT      N8     2 C25  C26
CONECT      C26    3 N7   N8   N9
CONECT      N9     3 C26  C27  C28
CONECT      C27    4 N9   H35  H36  H37
CONECT      C28    4 N9   H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 O2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C21
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C28
CONECT      H39    1 C28
CONECT      H40    1 C28
END   
HET    0WR             78
HETNAM     0WR 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-met
HETNAM   2 0WR hyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4
HETNAM   3 0WR -yl]propan-2-ol
FORMUL      0WR    C28 H39 N9 O2

RESIDUE   0WS     21
CONECT      C5     3 C4   C1   H4
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C6   N
CONECT      C4     3 C5   N    H3
CONECT      C6     3 C3   C8   N1
CONECT      O      2 C    H1
CONECT      C1     3 C5   C2   C
CONECT      O1     1 C
CONECT      C      3 O    C1   O1
CONECT      N      2 C3   C4
CONECT      C8     3 C6   C7   H6
CONECT      C7     3 C8   N2   H5
CONECT      N2     3 C7   N1   H
CONECT      N1     2 C6   N2
CONECT      H4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H1     1 O
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H      1 N2
END   
HET    0WS             21
HETNAM     0WS 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid
FORMUL      0WS    C9 H7 N3 O2

RESIDUE   0WT     44
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C5   C3
CONECT      C5     3 C4   C10  N1
CONECT      C10    4 C5   C11  H1   H2
CONECT      C11    4 C10  H3   H4   H5
CONECT      N1     3 C5   C2   H6
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   N13  N7
CONECT      N13    3 C6   C17  C14
CONECT      C17    4 N13  C16  H7   H8
CONECT      C16    4 C17  C18  C15  H9
CONECT      C18    4 C16  N19  C15  H10
CONECT      N19    3 C18  H11  H12
CONECT      C15    4 C16  C18  C14  H14
CONECT      C14    4 N13  C15  H15  H16
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   O20
CONECT      N9     2 C8   C2
CONECT      C2     3 N1   C3   N9
CONECT      O20    2 C8   C21
CONECT      C21    3 O20  C26  C22
CONECT      C26    3 C21  N25  H17
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 N1
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C26
CONECT      H18    1 C24
CONECT      H19    1 C22
END   
HET    0WT             44
HETNAM     0WT (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H
HETNAM   2 0WT -pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan
HETNAM   3 0WT -6-amine
FORMUL      0WT    C17 H18 Cl1 N7 O1

RESIDUE   0WU     25
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   C8   H3
CONECT      C6     4 C5   C1   H4   H5
CONECT      C7     4 C2   H6   H7   H8
CONECT      C8     3 C5   C9   C10
CONECT      C9     3 C8   H9   H10
CONECT      C10    4 C8   H11  H12  H13
CONECT      C3     3 C4   C2   H14
CONECT      C1     3 C6   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C7   C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C3
END   
HET    0WU             25
HETSYN     0WU S-carvone
HETNAM     0WU (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
FORMUL      0WU    C10 H14 O1

RESIDUE   0WV     23
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C2   H3   H4   H5
CONECT      C8     3 C5   C9   C10
CONECT      C9     3 C8   H6   H7
CONECT      C10    4 C8   H8   H9   H10
CONECT      C3     3 C4   C2   H11
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   H12
CONECT      C2     3 C7   C3   C1
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C3
CONECT      H12    1 O1
END   
HET    0WV             23
HETNAM     0WV 2-methyl-5-(prop-1-en-2-yl)phenol
FORMUL      0WV    C10 H12 O1

RESIDUE   0WW     59
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   H9
CONECT      N3     3 C6   C7   H10
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H12
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H14
CONECT      C13    4 N6   C23  H15  H16
CONECT      O1     1 C7
CONECT      C14    4 C1   C15  C19  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C14  C18  H26  H27
CONECT      S1     2 C20  C23
CONECT      C20    3 S1   C21  H28
CONECT      C21    3 C20  C22  H29
CONECT      C22    3 C21  C23  H30
CONECT      C23    3 C13  S1   C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 N3
CONECT      H11    1 C9
CONECT      H12    1 N4
CONECT      H14    1 N6
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C22
END   
HET    0WW             59
HETNAM     0WW 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylm
HETNAM   2 0WW ethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-
HETNAM   3 0WW one
FORMUL      0WW    C23 H28 N6 O1 S1

RESIDUE   0WX     68
CONECT      C2     3 O14  N3   C1
CONECT      O14    1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   N5   H2
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C18  C9
CONECT      C18    4 C10  C19  H3   H4
CONECT      C19    4 C18  N20  H5   H26
CONECT      N20    3 C19  C21  H27
CONECT      C21    4 N20  C22  H6   H7
CONECT      C22    4 C21  C27  C23  H8
CONECT      C27    4 C22  C26  H9   H10
CONECT      C26    4 C27  C25  H11  H12
CONECT      C25    4 C26  C24  H13  H14
CONECT      C24    4 C25  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C9     3 C10  N11  C8
CONECT      N11    3 C9   C12  H19
CONECT      C12    3 N11  N16  N13
CONECT      N16    3 C12  C17  H20
CONECT      C17    4 N16  H21  H22  C3
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H25
CONECT      C1     3 C2   C6   C7
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 N11
CONECT      H20    1 N16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H25    1 C7
CONECT      C3     4 C17  N1   H23  H24
CONECT      N1     3 C3   C11  C16
CONECT      C11    4 N1   C13  H28  H29
CONECT      C13    4 C11  O1   H30  H31
CONECT      O1     2 C13  C15
CONECT      C15    4 O1   C16  H32  H33
CONECT      C16    4 N1   C15  H34  H35
CONECT      H26    1 C19
CONECT      H27    1 N20
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C13
CONECT      H31    1 C13
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C16
CONECT      H35    1 C16
END   
HET    0WX             68
HETNAM     0WX 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4
HETNAM   2 0WX -yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazoli
HETNAM   3 0WX n-8-one
FORMUL      0WX    C24 H35 N7 O2

RESIDUE   0WY     67
CONECT      C1     4 N1   C14  H1   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N2   C8
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   N3   N7
CONECT      N3     3 C6   C7   H9
CONECT      C7     3 N3   C8   O1
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C4   C10  N4
CONECT      N4     3 C11  C12  H11
CONECT      C12    3 N4   N5   N6
CONECT      N5     2 C10  C12
CONECT      N6     3 C12  C13  H13
CONECT      C13    4 N6   C20  H14  H15
CONECT      O1     1 C7
CONECT      C14    4 C1   C15  C19  H16
CONECT      C15    4 C14  C16  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C14  C18  H25  H26
CONECT      N7     3 C6   H27  H28
CONECT      C20    4 C13  C21  H29  H30
CONECT      C21    3 C20  C23  C25
CONECT      C22    3 C23  C24  H31
CONECT      C23    3 C21  C22  H32
CONECT      C24    3 C22  C26  H33
CONECT      C25    3 C21  C26  H34
CONECT      C26    3 C24  C25  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 N4
CONECT      H13    1 N6
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 N7
CONECT      H28    1 N7
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
END   
HET    0WY             67
HETNAM     0WY 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phen
HETNAM   2 0WY ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-
HETNAM   3 0WY 8-one
FORMUL      0WY    C26 H33 N7 O1

RESIDUE   0WZ     31
CONECT      C4     3 C3   C5   H1
CONECT      C3     3 C4   N2   H2
CONECT      N2     3 C3   N1   CE2
CONECT      C5     3 C4   N1   H3
CONECT      N1     2 N2   C5
CONECT      N      3 CA   H4   H5
CONECT      CA     4 N    CB   C    H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CE1    3 CD1  CZ   H11
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   H12
CONECT      CE2    3 N2   CZ   CD2
CONECT      CD2    3 CG   CE2  H13
CONECT      C      3 CA   O1   OXT
CONECT      O1     1 C
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H7     1 CA
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CD1
CONECT      H11    1 CE1
CONECT      H12    1 OH
CONECT      H13    1 CD2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    0WZ             31
HETNAM     0WZ 3-(1H-pyrazol-1-yl)-L-tyrosine
FORMUL      0WZ    C12 H13 N3 O3

RESIDUE   0X1     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C9   O28
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C7   N18  H4
CONECT      C5     3 C7   C10  C13
CONECT      C6     3 C1   C8   C14
CONECT      C7     3 C4   C5   C17
CONECT      C8     3 C3   C6   N20
CONECT      C9     3 C2   C3   H9
CONECT      C10    3 C5   C11  O24
CONECT      C11    3 C10  C16  N18
CONECT      C12    3 C15  N20  N37
CONECT      C13    4 C5   N19 H113 H213
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C12  C14  N19
CONECT      C16    4 C11 H116 H216 H316
CONECT      C17    4 C7   O26 H117 H217
CONECT      N18    2 C4   C11
CONECT      N19    3 C13  C15 HN19
CONECT      N20    3 C8   C12  C25
CONECT      O21    2 P27  H21
CONECT      O22    1 P27
CONECT      O23    2 P27  H22
CONECT      O24    2 C10 HO24
CONECT      C25    3 N20  N35  O36
CONECT      O26    2 C17  P27
CONECT      P27    4 O21  O22  O23  O26
CONECT      O28    2 C2   C29
CONECT      C29    3 O28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      N35    3 C25  N37 HN35
CONECT      O36    1 C25
CONECT      N37    2 C12  N35
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H14    1 C14
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     HN19    1 N19
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN35    1 N35
xxCONECT      H21    1 O21
xxCONECT      H22    1 O23
END   
HET    0X1             59
HETNAM     0X1 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,
HETNAM   2 0X1 2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3
HETNAM   3 0X1 -yl)methyl dihydrogen phosphate
FORMUL      0X1    C24 H22 N5 O7 P1

RESIDUE   0X2     26
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N2   O2
CONECT      C7     3 C4   N1   O1
CONECT      C8     3 C9   C12  N1
CONECT      C9     4 C8   C10  H2   H3
CONECT      C10    3 C9   N2   H4
CONECT      C12    3 C11  C8   H5
CONECT      N1     3 C7   C8   H6
CONECT      N2     2 C11  C10
CONECT      C3     3 C4   CL2  C2
CONECT      O2     1 C11
CONECT      O1     1 C7
CONECT      CL2    1 C3
CONECT      C2     3 C3   C1   H7
CONECT      CL1    1 C5
CONECT      C1     3 C6   C2   H8
CONECT      H1     1 C6
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C12
CONECT      H6     1 N1
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    0X2             26
HETNAM     0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
FORMUL      0X2    C12 H8 Cl2 N2 O2

RESIDUE   0X3     27
CONECT      CL1    1 CAH
CONECT      CAH    3 CL1  CAG  CAI
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAI  FAR  CAP
CONECT      FAR    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAG  CAP  NAN
CONECT      NAN    3 CAO  CAM HNAN
CONECT      CAM    3 NAN  CAL  CAF
CONECT      CAL    3 CAM  NAT  CAK
CONECT      NAT    3 CAL  OAS  OAU
CONECT      OAS    1 NAT
CONECT      OAU    1 NAT
CONECT      CAF    3 CAM  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAK  NAC
CONECT      CAK    3 CAL  CAD  NAJ
CONECT      NAC    2 CAD  OAB
CONECT      OAB    2 NAC  NAJ
CONECT      NAJ    2 CAK  OAB
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    0X3             27
HETNAM     0X3 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol
HETNAM   2 0X3 -5-amine
FORMUL      0X3    C12 H6 Cl1 F1 N4 O3

RESIDUE   0X5     36
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C1   H1
CONECT      C11    3 C12  N10  C16
CONECT      C8     3 C4   O9   N10
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  N14  H3
CONECT      C3     3 C4   C2   CL2
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      CL1    1 C5
CONECT      O9     1 C8
CONECT      N10    3 C11  C8   H6
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N17
CONECT      C16    3 C11  C15  H7
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  C22  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C20  C21  H12  H13
CONECT      CL2    1 C3
CONECT      H1     1 C6
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N10
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
END   
HET    0X5             36
HETNAM     0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4
HETNAM   2 0X5 -yl}benzamide
FORMUL      0X5    C16 H13 Cl2 N3 O2

RESIDUE   0X6     37
CONECT      C4     3 C5   N3   N20
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C1   N7
CONECT      C11    3 C10  C12  CL2
CONECT      C8     3 C10  N7   O9
CONECT      C10    3 C11  C8   C15
CONECT      C12    3 C11  C13  H3
CONECT      C13    3 C14  C12  C17
CONECT      N3     2 C4   C2
CONECT      C1     3 C6   C2   H4
CONECT      C2     3 N3   C1   H5
CONECT      N7     3 C6   C8   H6
CONECT      O9     1 C8
CONECT      C15    3 C14  C10  CL1
CONECT      CL1    1 C15
CONECT      C17    2 C13  N18
CONECT      N18    1 C17
CONECT      CL2    1 C11
CONECT      N20    3 C4   C21  H7
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  C25  H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C25    4 C23  C24  H11  H12
CONECT      H1     1 C14
CONECT      H2     1 C5
CONECT      H3     1 C12
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 N7
CONECT      H7     1 N20
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C25
CONECT      H12    1 C25
END   
HET    0X6             37
HETNAM     0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]p
HETNAM   2 0X6 yridin-4-yl}benzamide
FORMUL      0X6    C17 H12 Cl2 N4 O2

RESIDUE   0X9     31
CONECT      O15    1 C14
CONECT      C14    3 O15  O16  C13
CONECT      O16    2 C14  H1
CONECT      C13    4 C14  N17  C12  H2
CONECT      N17    3 C13  S18  H3
CONECT      S18    4 N17  O20  N19  O21
CONECT      O20    1 S18
CONECT      N19    3 S18  H4   H5
CONECT      O21    1 S18
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C30  H8   H9
CONECT      C30    4 C11  N13  H10  H11
CONECT      N13    3 C30  C31  H12
CONECT      C31    3 N13  N16  N15
CONECT      N16    2 C31  H13
CONECT      N15    3 C31  H15  H16
CONECT      H1     1 O16
CONECT      H2     1 C13
CONECT      H3     1 N17
CONECT      H4     1 N19
CONECT      H5     1 N19
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 N13
CONECT      H13    1 N16
CONECT      H15    1 N15
CONECT      H16    1 N15
END   
HET    0X9             31
HETNAM     0X9 N~2~-sulfamoyl-L-arginine
FORMUL      0X9    C6 H15 N5 O4 S1

RESIDUE   0XA     78
CONECT      O21    1 C18
CONECT      C18    3 O21  C3   N19
CONECT      C3     3 C18  C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      N19    3 C18  C20  H2
CONECT      C20    4 N19  C22  C16  H3
CONECT      C22    4 C20  O28  C23  H4
CONECT      O28    2 C22  H5
CONECT      C23    4 C22  N24  H6   H7
CONECT      N24    3 C23  C25  H8
CONECT      C25    4 N24  C27  C29  C26
CONECT      C27    4 C25  H10  H11  H12
CONECT      C29    3 C25  O33  N30
CONECT      O33    2 C29  C32
CONECT      C32    3 O33  C34  C31
CONECT      C34    4 C32  C37  C36  C35
CONECT      C37    4 C34  H13  H14  H15
CONECT      C36    4 C34  H16  H17  H18
CONECT      C35    4 C34  H19  H20  H21
CONECT      C31    3 C32  N30  H22
CONECT      N30    2 C29  C31
CONECT      C26    4 C25  H23  H24  H25
CONECT      C16    4 C20  O15  H26  H27
CONECT      O15    2 C16  C14
CONECT      C14    4 O15  C13  H28  H29
CONECT      C13    3 C14  C12  H30
CONECT      C12    3 C13  C11  H31
CONECT      C11    4 C12  C10  H32  H33
CONECT      C10    4 C11  C9   H34  H35
CONECT      C9     4 C10  C8   H36  H37
CONECT      C8     3 C9   O17  C5
CONECT      O17    1 C8
CONECT      C5     3 C8   C4   C6
CONECT      C4     3 C3   C5   H38
CONECT      C6     3 C5   C1   H39
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   H40  H41  H42
CONECT      H1     1 C2
CONECT      H2     1 N19
CONECT      H3     1 C20
CONECT      H4     1 C22
CONECT      H5     1 O28
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 N24
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C37
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C35
CONECT      H22    1 C31
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C14
CONECT      H29    1 C14
CONECT      H30    1 C13
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C10
CONECT      H35    1 C10
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H38    1 C4
CONECT      H39    1 C6
CONECT      H40    1 C7
CONECT      H41    1 C7
CONECT      H42    1 C7
END   
HET    0XA             78
HETNAM     0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)pro
HETNAM   2 0XA pan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabi
HETNAM   3 0XA cyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione
FORMUL      0XA    C29 H41 N3 O5

RESIDUE   0XB     27
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAI  FAR  CAP
CONECT      FAR    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAG  CAP  NAN
CONECT      NAN    3 CAO  CAM HNAN
CONECT      CAM    3 NAN  CAL  CAF
CONECT      CAL    3 CAM  NAT  CAK
CONECT      NAT    3 CAL  OAS  OAU
CONECT      OAS    1 NAT
CONECT      OAU    1 NAT
CONECT      CAF    3 CAM  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAK  NAC
CONECT      CAK    3 CAL  CAD  NAJ
CONECT      NAC    2 CAD  OAB
CONECT      OAB    2 NAC  NAJ
CONECT      NAJ    2 CAK  OAB
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    0XB             27
HETNAM     0XB N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
FORMUL      0XB    C12 H7 F1 N4 O3

RESIDUE   0XC     22
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   H3
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   CE   H10  H11
CONECT      CE     4 CD   NZ   H12  H13
CONECT      NZ     3 CE   H14  H15
CONECT      H1     1 O
CONECT      H3     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 CE
CONECT      H13    1 CE
CONECT      H14    1 NZ
CONECT      H15    1 NZ
END   
HET    0XC             22
HETNAM     0XC (2E)-6-amino-2-iminohexanoic acid
FORMUL      0XC    C6 H12 N2 O2

RESIDUE   0XD     18
CONECT      CE     4 SD   H1   H2   H3
CONECT      SD     2 CE   CG
CONECT      CG     4 SD   CB   H4   H5
CONECT      CB     4 CG   CA   H6   H7
CONECT      CA     3 CB   C    N
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H9
CONECT      N      2 CA   H10
CONECT      H1     1 CE
CONECT      H2     1 CE
CONECT      H3     1 CE
CONECT      H4     1 CG
CONECT      H5     1 CG
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H9     1 O
CONECT      H10    1 N
END   
HET    0XD             18
HETNAM     0XD (2E)-2-imino-4-(methylsulfanyl)butanoic acid
FORMUL      0XD    C5 H9 N1 O2 S1

RESIDUE   0XE     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C5   C8   O12
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   O9   C10
CONECT      O9     1 C9
CONECT      O12    2 C7   C11
CONECT      C11    3 O12  C10  C14
CONECT      C10    3 C9   C11  C17
CONECT      C17    3 C10  O17  C16
CONECT      O17    2 C17  H8
CONECT      C16    3 C17  O16  C15
CONECT      O16    2 C16  H9
CONECT      C14    3 C11  C15  H10
CONECT      C15    3 C16  C14  O18
CONECT      O18    2 C15  C18
CONECT      C18    4 O18  O22  C19  H11
CONECT      O22    2 C18  C22
CONECT      C22    4 O22  C23  C21  H12
CONECT      C23    3 C22  O24  O23
CONECT      O24    1 C23
CONECT      O23    2 C23  H13
CONECT      C19    4 C18  O19  C20  H14
CONECT      O19    2 C19  H15
CONECT      C20    4 C19  O20  C21  H16
CONECT      O20    2 C20  H17
CONECT      C21    4 C22  C20  O21  H18
CONECT      O21    2 C21  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H8     1 O17
CONECT      H9     1 O16
CONECT      H10    1 C14
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 O23
CONECT      H14    1 C19
CONECT      H15    1 O19
CONECT      H16    1 C20
CONECT      H17    1 O20
CONECT      H18    1 C21
CONECT      H19    1 O21
END   
HET    0XE             50
HETSYN     0XE Baicalin
HETNAM     0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glu
HETNAM   2 0XE copyranosiduronic acid
FORMUL      0XE    C21 H18 O11

RESIDUE   0XF     51
CONECT      N3     2 C1   N4
CONECT      C5     3 C6   N4   C9
CONECT      C6     3 C5   C8   N7
CONECT      C8     3 C6   C1   H1
CONECT      C13    4 C12  H2   H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C20    4 C21  C26  H6   H7
CONECT      C21    4 C20  C22  H8   H9
CONECT      C22    4 C21  C23  H10  H11
CONECT      C24    4 C26  C23  N25  H12
CONECT      C26    4 C20  C24  H13  H14
CONECT      C1     3 N3   C8   N2
CONECT      N2     3 C1   C23  H15
CONECT      N4     2 N3   C5
CONECT      N7     3 C6   C16  H16
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   H17  H18
CONECT      C12    3 C13  C14  C18
CONECT      C14    3 C15  C12  H19
CONECT      C16    3 C15  N7   N17
CONECT      N17    2 C16  C18
CONECT      C18    3 C12  N17  C19
CONECT      C19    4 C18  H20  H21  H22
CONECT      C23    4 C22  C24  N2   H23
CONECT      N25    3 C24  H24  H25
CONECT      H1     1 C8
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C24
CONECT      H13    1 C26
CONECT      H14    1 C26
CONECT      H15    1 N2
CONECT      H16    1 N7
CONECT      H17    1 N11
CONECT      H18    1 N11
CONECT      H19    1 C14
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 N25
CONECT      H25    1 N25
END   
HET    0XF             51
HETNAM     0XF 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpy
HETNAM   2 0XF ridin-2-yl)amino]pyridazine-3-carboxamide
FORMUL      0XF    C18 H25 N7 O1

RESIDUE   0XG     46
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   H4   H5   H6
CONECT      O5     1 C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C6   H10
CONECT      C13    3 N18  N12  N14
CONECT      C15    3 C16  N14  H11
CONECT      C16    3 C15  C21  C17
CONECT      N18    2 C13  C17
CONECT      C20    4 O19  H12  H13  H14
CONECT      C21    3 C16  C22  S25
CONECT      C22    3 C21  C23  H15
CONECT      C24    3 C23  S25  H16
CONECT      O28    1 C26
CONECT      N2     3 C1   C3   C4
CONECT      C4     3 O5   N2   C6
CONECT      C6     3 C7   C11  C4
CONECT      N12    3 C9   C13  H17
CONECT      N14    2 C13  C15
CONECT      C17    3 C16  N18  O19
CONECT      O19    2 C20  C17
CONECT      C23    3 C22  C24  C26
CONECT      S25    2 C21  C24
CONECT      C26    3 O28  C23  O27
CONECT      O27    2 C26  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 N12
CONECT      H18    1 O27
END   
HET    0XG             46
HETNAM     0XG 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyri
HETNAM   2 0XG midin-5-yl)thiophene-3-carboxylic acid
FORMUL      0XG    C19 H18 N4 O4 S1

RESIDUE   0XH     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H3
CONECT      CL1    1 C5
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H4
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  N14  H6
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N17
CONECT      C16    3 C11  C15  H7
CONECT      N17    3 C15  C18  H8
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C22  C23  H21
CONECT      C22    4 C20  C23  H9   H10
CONECT      C23    4 C20  C22  F1   H24
CONECT      F1     1 C23
CONECT      CL2    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 N10
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C16
CONECT      H8     1 N17
CONECT      H21    1 C20
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H24    1 C23
END   
HET    0XH             36
HETNAM     0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbon
HETNAM   2 0XH yl}amino)pyridin-4-yl]benzamide
FORMUL      0XH    C16 H12 Cl2 F1 N3 O2

RESIDUE   0XJ     57
CONECT      C8     4 C14  C9   C7   H1
CONECT      C5     3 C6   C4   C10
CONECT      C6     4 C5   C7   O    H2
CONECT      C2     3 C1   C3   H3
CONECT      C4     3 C5   C3   H4
CONECT      O2     1 C17
CONECT      C17    3 O2   C13  C16
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H5   H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  C9   H10  H11
CONECT      C16    4 C17  C15  H12  H13
CONECT      C15    4 C16  C14  H14  H15
CONECT      C14    4 C8   C13  C15  H16
CONECT      C9     4 C8   C11  C10  H17
CONECT      C7     4 C8   C6   H18  H19
CONECT      C10    4 C5   C9   C19  C1
CONECT      C19    4 C10  H20  H21  H22
CONECT      C1     3 C2   C10  H23
CONECT      C3     3 C2   C4   O1
CONECT      O1     1 C3
CONECT      O      2 C6   C20
CONECT      C20    4 O    C21  H24  H25
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C24  H26  H27
CONECT      C24    4 C23  H28  H29  H30
CONECT      H1     1 C8
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C9
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C1
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
END   
HET    0XJ             57
HETNAM     0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene
HETNAM   2 0XJ -3,17-dione
FORMUL      0XJ    C24 H30 O3

RESIDUE   0XL     22
CONECT      CAD    4 CAE  CAZ  NAC  CBA
CONECT      CAE    3 CAD  OAG  OXT
CONECT      CAZ    4 CAD  CBE  H8   H9
CONECT      NAC    3 CAD  H10  H2
CONECT      OAG    1 CAE
CONECT      CBA    4 CAD  CBD  H14  H15
CONECT      CBD    4 CBA  H20  H21  H22
CONECT      CBE    4 CAZ  H23  H24  H25
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 NAC
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBD
CONECT      H23    1 CBE
CONECT      H24    1 CBE
CONECT      H25    1 CBE
CONECT      H2     1 NAC
CONECT      OXT    2 CAE  HXT
CONECT      HXT    1 OXT
END   
HET    0XL             22
HETNAM     0XL 2-amino-2-ethylbutanoic acid
FORMUL      0XL    C6 H13 N1 O2

RESIDUE   0XM     27
CONECT      NAV    3 CBF  H12  H2
CONECT      CBF    4 NAV  CBG  CBH  H26
CONECT      CBG    3 CBF  CBN  CBR
CONECT      CBH    3 CBF  CBI  CBM
CONECT      CBI    3 CBH  CBJ  H27
CONECT      CBJ    3 CBI  CBK  H28
CONECT      CBK    3 CBJ  CBL  H29
CONECT      CBL    3 CBK  CBM  H30
CONECT      CBM    3 CBH  CBL  H31
CONECT      CBN    3 CBG  CBO  H32
CONECT      CBO    3 CBN  CBP  H33
CONECT      CBP    3 CBO  CBQ  H34
CONECT      CBQ    3 CBP  CBR  H35
CONECT      CBR    3 CBG  CBQ  H36
CONECT      H12    1 NAV
CONECT      H26    1 CBF
CONECT      H27    1 CBI
CONECT      H28    1 CBJ
CONECT      H29    1 CBK
CONECT      H30    1 CBL
CONECT      H31    1 CBM
CONECT      H32    1 CBN
CONECT      H33    1 CBO
CONECT      H34    1 CBP
CONECT      H35    1 CBQ
CONECT      H36    1 CBR
CONECT      H2     1 NAV
END   
HET    0XM             27
HETNAM     0XM 1,1-diphenylmethanamine
FORMUL      0XM    C13 H13 N1

RESIDUE   0XN     27
CONECT      NAV    3 CBF  H12  H2
CONECT      CBF    4 NAV  CBG  CBH  H27
CONECT      CBG    3 CBF  CBN  CBR
CONECT      CBH    3 CBF  CBI  CBM
CONECT      CBI    3 CBH  CBJ  H28
CONECT      CBJ    3 CBI  CBK  H29
CONECT      CBK    3 CBJ  CBL  F01
CONECT      CBL    3 CBK  CBM  H30
CONECT      CBM    3 CBH  CBL  H31
CONECT      CBN    3 CBG  CBO  H32
CONECT      CBO    3 CBN  CBP  H33
CONECT      CBP    3 CBO  CBQ  F02
CONECT      CBQ    3 CBP  CBR  H34
CONECT      CBR    3 CBG  CBQ  H35
CONECT      F01    1 CBK
CONECT      F02    1 CBP
CONECT      H12    1 NAV
CONECT      H27    1 CBF
CONECT      H28    1 CBI
CONECT      H29    1 CBJ
CONECT      H30    1 CBL
CONECT      H31    1 CBM
CONECT      H32    1 CBN
CONECT      H33    1 CBO
CONECT      H34    1 CBQ
CONECT      H35    1 CBR
CONECT      H2     1 NAV
END   
HET    0XN             27
HETNAM     0XN 1,1-bis(4-fluorophenyl)methanamine
FORMUL      0XN    C13 H11 F2 N1

RESIDUE   0XP     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N20
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  CL2
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C10  C14  CL1
CONECT      CL1    1 C15
CONECT      C17    2 C13  N18
CONECT      N18    1 C17
CONECT      CL2    1 C11
CONECT      N20    3 C4   C21  H7
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C25  C26  H24
CONECT      C25    4 C23  C26  H8   H9
CONECT      C26    4 C23  C25  F1   H27
CONECT      F1     1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 N20
CONECT      H24    1 C23
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H27    1 C26
END   
HET    0XP             37
HETNAM     0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropy
HETNAM   2 0XP l]carbonyl}amino)pyridin-4-yl]benzamide
FORMUL      0XP    C17 H11 Cl2 F1 N4 O2

RESIDUE   0XR     27
CONECT      C5'    4 C4'  H1   H2   H3
CONECT      C4'    4 C5'  O2'  H4   H5
CONECT      O2'    2 C4'  C3'
CONECT      C3'    3 O2'  O1'  C2'
CONECT      O1'    1 C3'
CONECT      C2'    3 C3'  C1'  H6
CONECT      C1'    3 C2'  C1   H8
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H10
CONECT      C6     3 C1   C5   H11
CONECT      C5     3 C6   C4   H12
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 C4   H13
CONECT      C3     3 C2   C4   O3
CONECT      O3     2 C3   H14
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C4'
CONECT      H6     1 C2'
CONECT      H8     1 C1'
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 O4
CONECT      H14    1 O3
END   
HET    0XR             27
HETSYN     0XR ethyl caffeate
HETNAM     0XR ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
FORMUL      0XR    C11 H12 O4

RESIDUE   0XS     25
CONECT      C4     3 C7   C2   H1
CONECT      C6     4 C3   F9   F10  F11
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   N13  N5
CONECT      C12    3 C7   C14  H2
CONECT      C14    3 C12  C15  C16
CONECT      C15    3 C14  N17  N13
CONECT      O18    1 C16
CONECT      C16    3 C14  O18  N19
CONECT      N19    3 C16  H3   H4
CONECT      C2     3 C4   BR1  C3
CONECT      BR1    1 C2
CONECT      N17    3 C15  H5   H6
CONECT      N13    2 C8   C15
CONECT      N5     2 C8   C3
CONECT      C3     3 C6   C2   N5
CONECT      F9     1 C6
CONECT      F10    1 C6
CONECT      F11    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C12
CONECT      H3     1 N19
CONECT      H4     1 N19
CONECT      H5     1 N17
CONECT      H6     1 N17
END   
HET    0XS             25
HETNAM     0XS 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3
HETNAM   2 0XS -carboxamide
FORMUL      0XS    C10 H6 Br1 F3 N4 O1

RESIDUE   0XT     25
CONECT      C5     3 C8   C2   N7
CONECT      C6     3 C10  N4   N9
CONECT      C8     4 C5   H1   H2   H3
CONECT      C10    3 C6   C12  N7
CONECT      C11    3 N14  N13  N9
CONECT      C12    3 C10  N13  N15
CONECT      N4     2 C6   C2
CONECT      N14    3 C11  H4   H5
CONECT      N13    2 C11  C12
CONECT      N9     2 C6   C11
CONECT      C2     3 C5   N4   O1
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   H6   H7   H8
CONECT      N7     2 C5   C10
CONECT      N15    3 C12  H9   H10
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N14
CONECT      H5     1 N14
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 N15
CONECT      H10    1 N15
END   
HET    0XT             25
HETNAM     0XT 7-methoxy-6-methylpteridine-2,4-diamine
FORMUL      0XT    C8 H10 N6 O1

RESIDUE   0XU     48
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H5
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   C5'  H10
CONECT      NE     3 CD   H11  H12
CONECT      C5'    3 CD   C4'  H14
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      C2'    4 C3'  O2'  C1'  H17
CONECT      O2'    2 C2'  H18
CONECT      C1'    4 O4'  C2'  N9   H19
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H20
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H21  H22
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 OXT
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NE
CONECT      H12    1 NE
CONECT      H14    1 C5'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C2'
CONECT      H18    1 O2'
CONECT      H19    1 C1'
CONECT      H20    1 C8
CONECT      H21    1 N6
CONECT      H22    1 N6
CONECT      H23    1 C2
END   
HET    0XU             48
HETNAM     0XU (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-puri
HETNAM   2 0XU n-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoi
HETNAM   3 0XU c acid
FORMUL      0XU    C15 H21 N7 O5

RESIDUE   0XV     37
CONECT      CAV    4 CAI  H1   H2   H3
CONECT      CAI    3 CAV  OAH  CAG
CONECT      OAH    2 CAI  CAB
CONECT      CAB    3 OAH  CAC  CAA
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAD  CAF  H6
CONECT      CAF    3 CAE  CAA  H7
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAG    3 CAI  CAA  CAJ
CONECT      CAJ    3 CAG  OAK  CAL
CONECT      OAK    1 CAJ
CONECT      CAL    3 CAJ  CAM  CAU
CONECT      CAM    3 CAL  CAN  H8
CONECT      CAN    3 CAM  CAO  CAP
CONECT      CAO    4 CAN  H9   H10  H11
CONECT      CAP    3 CAN  OAW  CAQ
CONECT      OAW    2 CAP  H12
CONECT      CAQ    3 CAP  CAT  CAU
CONECT      CAT    4 CAQ  H13  H14  H15
CONECT      CAU    3 CAL  CAQ  H16
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAM
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 OAW
CONECT      H13    1 CAT
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAU
END   
HET    0XV             37
HETNAM     0XV (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-
HETNAM   2 0XV yl)methanone
FORMUL      0XV    C18 H16 O3

RESIDUE   0XW     24
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    4 C01  C03  C04  C08
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    4 N02  C05  H7   H8
CONECT      C05    4 C04  O06  C07  H9
CONECT      O06    2 C05  H10
CONECT      C07    4 C05  C08  H11  H12
CONECT      C08    4 N02  C07  C09  H13
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 O06
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C08
END   
HET    0XW             24
HETSYN     0XW Betonicine, L-4-Hydroxyproline betaine
HETNAM     0XW (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxyla
HETNAM   2 0XW te
FORMUL      0XW    C7 H13 N1 O3

RESIDUE   0XX    144
CONECT      C2     3 C3   C7   S1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N16    3 C20  O17  S1
CONECT      O78    1 C75
CONECT      C75    3 O78  N76  C54
CONECT      N76    3 C75  O77  H9
CONECT      O77    2 N76  H10
CONECT      C54    4 C75  N55  C51  H11
CONECT      N55    3 C54  S60  O56
CONECT      S60    4 N55  O62  C63  O61
CONECT      O62    1 S60
CONECT      C63    3 S60  C68  C64
CONECT      C68    3 C63  C67  H12
CONECT      C67    3 C68  C66  H13
CONECT      C66    3 C67  C69  C65
CONECT      C69    3 C66  C74  C70
CONECT      C74    3 C69  C73  H14
CONECT      C73    3 C74  C72  H15
CONECT      C72    3 C73  C71  H16
CONECT      C71    3 C72  C70  H17
CONECT      C70    3 C69  C71  H18
CONECT      C65    3 C66  C64  H19
CONECT      C64    3 C63  C65  H20
CONECT      O61    1 S60
CONECT      O56    2 N55  C57
CONECT      C57    4 O56  C59  C58  H21
CONECT      C59    4 C57  H22  H23  H24
CONECT      C58    4 C57  H25  H26  H27
CONECT      C51    4 C54  C50  H28  H29
CONECT      C50    4 C51  N49  H30  H31
CONECT      N49    3 C50  C48  H32
CONECT      C48    3 N49  O53  C47
CONECT      O53    1 C48
CONECT      C47    4 C48  C46  H33  H34
CONECT      C46    4 C47  C45  H35  H36
CONECT      C45    4 C46  N44  H37  H38
CONECT      N44    3 C45  C43  H39
CONECT      C43    3 N44  O52  C39
CONECT      O52    1 C43
CONECT      C39    3 C43  C38  C40
CONECT      C38    3 C39  C37  H40
CONECT      C40    3 C39  C41  H41
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C37  H43
CONECT      C37    3 C38  C42  C34
CONECT      C34    3 C37  O35  N33
CONECT      O35    1 C34
CONECT      N33    3 C34  C32  H44
CONECT      C32    4 N33  C31  H45  H46
CONECT      C31    4 C32  C30  H47  H48
CONECT      C30    4 C31  C29  H49  H50
CONECT      C29    3 C30  O36  N28
CONECT      O36    1 C29
CONECT      N28    3 C29  C27  H51
CONECT      C27    4 N28  C26  H52  H53
CONECT      C26    4 C27  C20  H54  H55
CONECT      C20    4 N16  C26  C21  H56
CONECT      C21    3 C20  O25  N22
CONECT      O25    1 C21
CONECT      N22    3 C21  O23  H57
CONECT      O23    2 N22  H58
CONECT      O17    2 N16  C19
CONECT      C19    4 O17  C24  C23  H59
CONECT      C24    4 C19  H60  H61  H62
CONECT      C23    4 C19  H63  H64  H65
CONECT      S1     4 C2   N16  O14  O15
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C10    3 C9   C11  H66
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N76
CONECT      H10    1 O77
CONECT      H11    1 C54
CONECT      H12    1 C68
CONECT      H13    1 C67
CONECT      H14    1 C74
CONECT      H15    1 C73
CONECT      H16    1 C72
CONECT      H17    1 C71
CONECT      H18    1 C70
CONECT      H19    1 C65
CONECT      H20    1 C64
CONECT      H21    1 C57
CONECT      H22    1 C59
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C58
CONECT      H28    1 C51
CONECT      H29    1 C51
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H32    1 N49
CONECT      H33    1 C47
CONECT      H34    1 C47
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C45
CONECT      H38    1 C45
CONECT      H39    1 N44
CONECT      H40    1 C38
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 N33
CONECT      H45    1 C32
CONECT      H46    1 C32
CONECT      H47    1 C31
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 N28
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C26
CONECT      H55    1 C26
CONECT      H56    1 C20
CONECT      H57    1 N22
CONECT      H58    1 O23
CONECT      H59    1 C19
CONECT      H60    1 C24
CONECT      H61    1 C24
CONECT      H62    1 C24
CONECT      H63    1 C23
CONECT      H64    1 C23
CONECT      H65    1 C23
CONECT      H66    1 C10
END   
HET    0XX            144
HETNAM     0XX N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)a
HETNAM   2 0XX mino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'
HETNAM   3 0XX -(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)am
HETNAM   4 0XX ino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benz
HETNAM   5 0XX ene-1,3-dicarboxamide
FORMUL      0XX    C54 H66 N8 O14 S2

RESIDUE   0XY     30
CONECT      N2     3 C2   C7   H1
CONECT      C1     4 C2   O5   H2   O1
CONECT      C2     4 N2   C1   C3   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H6
CONECT      C5     4 C4   C6   O5   F
CONECT      C6     4 C5   O6   H7   H8
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H9   H10  H11
CONECT      O3     2 C3   H12
CONECT      O4     2 C4   H13
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H14
CONECT      O7     1 C7
CONECT      F      1 C5
CONECT      H1     1 N2
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 O3
CONECT      H13    1 O4
CONECT      H14    1 O6
CONECT      O1     2 C1   HO1
CONECT      HO1    1 O1
END   
HET    0XY             30
HETNAM     0XY N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydrox
HETNAM   2 0XY ymethyl)tetrahydro-2H-pyran-3-yl]acetamide
FORMUL      0XY    C8 H14 F1 N1 O6

RESIDUE   0XZ     55
CONECT      CL3    1 C27
CONECT      C27    3 CL3  C26  C28
CONECT      C26    3 C27  C25  H1
CONECT      C25    3 C26  C24  H2
CONECT      C28    3 C27  C29  H3
CONECT      C29    3 C28  C24  H4
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 C24  C21  N19  H5
CONECT      C21    4 C20  C22  H6   H7
CONECT      C22    4 C21  O23  H8   H9
CONECT      O23    2 C22  H10
CONECT      N19    3 C20  C17  H11
CONECT      C17    3 N19  O18  C13
CONECT      O18    1 C17
CONECT      C13    4 C17  C12  N16  C14
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  N10  H14  H15
CONECT      N16    3 C13  H16  H17
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  N10  H21  H22
CONECT      N10    3 C11  C15  C3
CONECT      C3     3 N10  N5   C1
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N4   H23
CONECT      N4     2 C6   C2
CONECT      C1     3 C3   C9   C2
CONECT      C9     3 C1   C8   H24
CONECT      C8     3 C9   N7   H25
CONECT      N7     3 C8   C2   H26
CONECT      C2     3 N4   C1   N7
CONECT      H1     1 C26
CONECT      H2     1 C25
CONECT      H3     1 C28
CONECT      H4     1 C29
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 O23
CONECT      H11    1 N19
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N16
CONECT      H17    1 N16
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C6
CONECT      H24    1 C9
CONECT      H25    1 C8
CONECT      H26    1 N7
END   
HET    0XZ             55
HETNAM     0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(
HETNAM   2 0XZ 7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamid
HETNAM   3 0XZ e
FORMUL      0XZ    C21 H25 Cl1 N6 O2

RESIDUE   0Y3    144
CONECT      C2     3 C3   C7   S1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  H8
CONECT      N16    3 C20  O17  S1
CONECT      O78    1 C75
CONECT      C75    3 O78  N76  C54
CONECT      N76    3 C75  O77  H9
CONECT      O77    2 N76  H10
CONECT      C54    4 C75  N55  C51  H11
CONECT      N55    3 C54  S60  O56
CONECT      S60    4 N55  O62  C63  O61
CONECT      O62    1 S60
CONECT      C63    3 S60  C68  C64
CONECT      C68    3 C63  C67  H12
CONECT      C67    3 C68  C66  H13
CONECT      C66    3 C67  C69  C65
CONECT      C69    3 C66  C74  C70
CONECT      C74    3 C69  C73  H14
CONECT      C73    3 C74  C72  H15
CONECT      C72    3 C73  C71  H16
CONECT      C71    3 C72  C70  H17
CONECT      C70    3 C69  C71  H18
CONECT      C65    3 C66  C64  H19
CONECT      C64    3 C63  C65  H20
CONECT      O61    1 S60
CONECT      O56    2 N55  C57
CONECT      C57    4 O56  C59  C58  H21
CONECT      C59    4 C57  H22  H23  H24
CONECT      C58    4 C57  H25  H26  H27
CONECT      C51    4 C54  C50  H28  H29
CONECT      C50    4 C51  N49  H30  H31
CONECT      N49    3 C50  C48  H32
CONECT      C48    3 N49  O53  C47
CONECT      O53    1 C48
CONECT      C47    4 C48  C46  H33  H34
CONECT      C46    4 C47  C45  H35  H36
CONECT      C45    4 C46  N44  H37  H38
CONECT      N44    3 C45  C43  H39
CONECT      C43    3 N44  O52  C39
CONECT      O52    1 C43
CONECT      C39    3 C43  C38  C40
CONECT      C38    3 C39  C37  H40
CONECT      C40    3 C39  C41  H41
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C37  H43
CONECT      C37    3 C38  C42  C34
CONECT      C34    3 C37  O35  N33
CONECT      O35    1 C34
CONECT      N33    3 C34  C32  H44
CONECT      C32    4 N33  C31  H45  H46
CONECT      C31    4 C32  C30  H47  H48
CONECT      C30    4 C31  C29  H49  H50
CONECT      C29    3 C30  O36  N28
CONECT      O36    1 C29
CONECT      N28    3 C29  C27  H51
CONECT      C27    4 N28  C26  H52  H53
CONECT      C26    4 C27  C20  H54  H55
CONECT      C20    4 N16  C26  C21  H56
CONECT      C21    3 C20  O25  N22
CONECT      O25    1 C21
CONECT      N22    3 C21  O23  H57
CONECT      O23    2 N22  H58
CONECT      O17    2 N16  C19
CONECT      C19    4 O17  C24  C23  H59
CONECT      C24    4 C19  H60  H61  H62
CONECT      C23    4 C19  H63  H64  H65
CONECT      S1     4 C2   N16  O14  O15
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C10    3 C9   C11  H66
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 N76
CONECT      H10    1 O77
CONECT      H11    1 C54
CONECT      H12    1 C68
CONECT      H13    1 C67
CONECT      H14    1 C74
CONECT      H15    1 C73
CONECT      H16    1 C72
CONECT      H17    1 C71
CONECT      H18    1 C70
CONECT      H19    1 C65
CONECT      H20    1 C64
CONECT      H21    1 C57
CONECT      H22    1 C59
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C58
CONECT      H26    1 C58
CONECT      H27    1 C58
CONECT      H28    1 C51
CONECT      H29    1 C51
CONECT      H30    1 C50
CONECT      H31    1 C50
CONECT      H32    1 N49
CONECT      H33    1 C47
CONECT      H34    1 C47
CONECT      H35    1 C46
CONECT      H36    1 C46
CONECT      H37    1 C45
CONECT      H38    1 C45
CONECT      H39    1 N44
CONECT      H40    1 C38
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 N33
CONECT      H45    1 C32
CONECT      H46    1 C32
CONECT      H47    1 C31
CONECT      H48    1 C31
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 N28
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C26
CONECT      H55    1 C26
CONECT      H56    1 C20
CONECT      H57    1 N22
CONECT      H58    1 O23
CONECT      H59    1 C19
CONECT      H60    1 C24
CONECT      H61    1 C24
CONECT      H62    1 C24
CONECT      H63    1 C23
CONECT      H64    1 C23
CONECT      H65    1 C23
CONECT      H66    1 C10
END   
HET    0Y3            144
HETNAM     0Y3 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-y
HETNAM   2 0Y3 loxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobut
HETNAM   3 0Y3 yl)benzene-1,3-dicarboxamide
FORMUL      0Y3    C54 H66 N8 O14 S2

RESIDUE   0Y4     49
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C7     3 C2   C6   N8
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   H5   H6   H7
CONECT      C13    3 C14  N18  N12
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  N24
CONECT      N18    2 C13  C17
CONECT      C19    3 C20  C22  C17
CONECT      C20    3 C19  N21  H9
CONECT      C22    2 C19  N23
CONECT      N23    1 C22
CONECT      N29    2 C25  C28
CONECT      C30    4 N27  H10  H11  H12
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C7   C5   H14
CONECT      N8     3 C7   C9   H15
CONECT      O10    1 C9
CONECT      N12    3 C13  C5   H16
CONECT      N16    3 C15  C17  N21
CONECT      C17    3 N18  C19  N16
CONECT      N21    2 C20  N16
CONECT      N24    3 C15  C25  H17
CONECT      C25    3 N29  N24  C26
CONECT      C26    3 C25  N27  H18
CONECT      N27    3 C30  C26  C28
CONECT      C28    3 N29  N27  H19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C20
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C30
CONECT      H13    1 C4
CONECT      H14    1 C6
CONECT      H15    1 N8
CONECT      H16    1 N12
CONECT      H17    1 N24
CONECT      H18    1 C26
CONECT      H19    1 C28
END   
HET    0Y4             49
HETNAM     0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyra
HETNAM   2 0Y4 zolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetami
HETNAM   3 0Y4 de
FORMUL      0Y4    C20 H19 N9 O1

RESIDUE   0Y5     60
CONECT      C26    3 C27  C25  H1
CONECT      C19    3 C18  C20  H2
CONECT      C27    3 C26  C28  H3
CONECT      C18    3 C19  C17  H4
CONECT      C25    3 C26  C24  H5
CONECT      C22    3 C17  C21  H6
CONECT      C29    3 C28  C24  H7
CONECT      C20    3 C19  C21  C34
CONECT      C17    3 C18  C22  C16
CONECT      C28    3 C27  C29  C30
CONECT      C24    3 C25  C29  O23
CONECT      C21    3 C22  C20  O23
CONECT      C3     3 C2   N4   H8
CONECT      C2     3 C3   C8   C1
CONECT      C8     3 C2   N7   O9
CONECT      C5     3 N7   N4   O6
CONECT      C34    3 C20  O35  O36
CONECT      C12    4 C11  C13  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C13    4 C12  N14  H13  H14
CONECT      C15    4 C10  N14  H15  H16
CONECT      C10    4 C11  C15  N4   H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C16    4 C17  N14  H21  H22
CONECT      C30    4 C28  F31  F32  F33
CONECT      N7     3 C8   C5   H23
CONECT      N4     3 C3   C5   C10
CONECT      N14    3 C13  C15  C16
CONECT      O9     1 C8
CONECT      O6     1 C5
CONECT      O35    2 C34  H25
CONECT      O36    1 C34
CONECT      O23    2 C24  C21
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C26
CONECT      H2     1 C19
CONECT      H3     1 C27
CONECT      H4     1 C18
CONECT      H5     1 C25
CONECT      H6     1 C22
CONECT      H7     1 C29
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C10
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 N7
CONECT      H25    1 O35
END   
HET    0Y5             60
HETNAM     0Y5 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 0Y5 H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phen
HETNAM   3 0Y5 oxy]benzoic acid
FORMUL      0Y5    C25 H24 F3 N3 O5

RESIDUE   0Y7     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C4
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   H2
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C16  H5
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   C10  H6
CONECT      C9     4 C8   O4   H7   H8
CONECT      O4     2 C9   H9
CONECT      C11    3 N1   O1   C12
CONECT      O1     1 C11
CONECT      C12    4 C11  C13  C15  H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C14    3 C13  O2   O3
CONECT      O2     2 C14  H13
CONECT      O3     1 C14
CONECT      C15    4 C12  C16  H14  H15
CONECT      C16    4 C7   C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H17
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C17  C21  H20
CONECT      C10    4 C8   C23  H21  H22
CONECT      C23    4 C10  H23  H24  H25
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O4
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O2
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C22
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C23
END   
HET    0Y7             55
HETNAM     0Y7 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2
HETNAM   2 0Y7 S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid
FORMUL      0Y7    C23 H25 Cl2 N1 O4

RESIDUE   0Y8     33
CONECT      C1     3 N2   C3   H1
CONECT      N2     2 C1   C4
CONECT      C3     3 C1   C5   H2
CONECT      C4     3 N2   C6   O12
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9   BR1
CONECT      C8     3 C6   C7   H3
CONECT      C9     3 C7   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      BR1    1 C7
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  C14  C17  H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  N16  C18  H9
CONECT      N16    3 C15  C17  H12
CONECT      C17    4 C13  N16  H10  H11
CONECT      C18    3 C15  O19  OXT
CONECT      O19    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 N16
CONECT      OXT    2 C18  HXT
CONECT      HXT    1 OXT
END   
HET    0Y8             33
HETNAM     0Y8 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline
FORMUL      0Y8    C14 H13 Br1 N2 O3

RESIDUE   0Y9     18
CONECT      N20    3 C21  H12  H2
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H13
CONECT      C23    4 C21  C22  H14  H15
CONECT      C24    3 C22  C25  H16
CONECT      C25    3 C24  H17  H18
CONECT      C26    3 C21  O27  OXT
CONECT      O27    1 C26
CONECT      H12    1 N20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H2     1 N20
CONECT      OXT    2 C26  HXT
CONECT      HXT    1 OXT
END   
HET    0Y9             18
HETNAM     0Y9 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid
FORMUL      0Y9    C6 H9 N1 O2

RESIDUE   0YA     14
CONECT      N28    3 S29  H19  H2
CONECT      S29    4 N28  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    4 S29  C33  C34  H20
CONECT      C33    4 C32  C34  H21  H22
CONECT      C34    4 C32  C33  H23  H24
CONECT      H19    1 N28
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C34
CONECT      H2     1 N28
END   
HET    0YA             14
HETNAM     0YA cyclopropanesulfonamide
FORMUL      0YA    C3 H7 N1 O2 S1

RESIDUE   0YB     72
CONECT      C31    3 C30  C32  H1
CONECT      C24    3 C23  C25  H2
CONECT      C23    3 C24  C22  H3
CONECT      C30    3 C31  C29  H4
CONECT      C32    3 C31  C33  H5
CONECT      C27    3 C22  C26  H6
CONECT      C34    3 C29  C33  H7
CONECT      C25    3 C24  C26  C36
CONECT      C22    3 C23  C27  C16
CONECT      C29    3 C30  C34  O28
CONECT      C26    3 C27  C25  O28
CONECT      C33    3 C32  C34  BR3
CONECT      C3     3 C2   N4   H8
CONECT      C2     3 C3   C8   C1
CONECT      C8     3 C2   N7   O9
CONECT      C5     3 N7   N4   O6
CONECT      C36    3 C25  O37  O38
CONECT      C12    4 C11  C13  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C13    4 C12  N14  H13  H14
CONECT      C15    4 C10  N14  H15  H16
CONECT      C10    4 C11  C15  N4   H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C19    4 C18  H21  H22  H23
CONECT      C20    4 C18  H24  H25  H26
CONECT      C21    4 C18  H27  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C16    4 C22  C17  N14  H32
CONECT      C18    4 C19  C20  C21  C17
CONECT      N7     3 C8   C5   H33
CONECT      N4     3 C3   C5   C10
CONECT      N14    3 C13  C15  C16
CONECT      O9     1 C8
CONECT      O6     1 C5
CONECT      O37    1 C36
CONECT      O38    2 C36  H35
CONECT      O28    2 C29  C26
CONECT      BR3    1 C33
CONECT      H1     1 C31
CONECT      H2     1 C24
CONECT      H3     1 C23
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C27
CONECT      H7     1 C34
CONECT      H8     1 C3
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C10
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C16
CONECT      H33    1 N7
CONECT      H35    1 O38
END   
HET    0YB             72
HETNAM     0YB 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-me
HETNAM   2 0YB thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-
HETNAM   3 0YB 1-yl]butyl}benzoic acid
FORMUL      0YB    C29 H34 Br1 N3 O5

RESIDUE   0YC     16
CONECT      N16    3 C17  H13  H2
CONECT      C17    4 N16  C18  H14  H15
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C18  C25  H25
CONECT      H13    1 N16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H2     1 N16
END   
HET    0YC             16
HETNAM     0YC 1-(pyridin-3-yl)methanamine
FORMUL      0YC    C6 H8 N2

RESIDUE   0YD     37
CONECT      C1     4 C2   C12  H1   H2
CONECT      CL1    1 C20
CONECT      C2     4 C1   C3   H4   H5
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  H13
CONECT      C12    3 C1   O2   OXT
CONECT      N12    2 C5   O12
CONECT      O12    2 C3   N12
CONECT      C18    3 C9   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL1  C19  C21
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C18  C22  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    0YD             37
HETNAM     0YD 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic
HETNAM   2 0YD  acid
FORMUL      0YD    C18 H14 Cl1 N1 O3

RESIDUE   0YE     27
CONECT      O2     1 C11
CONECT      N3     2 O5   C16
CONECT      O5     2 N3   C27
CONECT      C11    3 O2   C12  OXT
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C27  H18  H19
CONECT      C14    3 C16  C27  H20
CONECT      C16    3 N3   C14  C21
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 O5   C13  C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    0YE             27
HETNAM     0YE 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
FORMUL      0YE    C12 H11 N1 O3

RESIDUE   0YF     31
CONECT      C1     4 C2   C14  H1   H2
CONECT      C2     3 C1   O2   OXT
CONECT      O2     1 C2
CONECT      C14    4 C1   C18  H16  H17
CONECT      C15    3 C16  C18  H18
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C16  C19  C30
CONECT      C18    3 C14  C15  C31
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C19  C22  H23
CONECT      C27    3 C21  C22  H24
CONECT      C30    3 C17  C31  H25
CONECT      C31    3 C18  C30  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C27
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      OXT    2 C2   HXT
CONECT      HXT    1 OXT
END   
HET    0YF             31
HETNAM     0YF 3-(biphenyl-4-yl)propanoic acid
FORMUL      0YF    C15 H14 O2

RESIDUE   0YG     29
CONECT      C      3 O    CA3  O4
CONECT      O      1 C
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  HN2 HN2A
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C    N3   HA3 HA3A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      O4     2 C    H12
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HOH    1 OH
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H12    1 O4
END   
HET    0YG             29
HETNAM     0YG N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine
FORMUL      0YG    C11 H12 N2 O4

RESIDUE   0YH     64
CONECT      C1     4 C16  H1   H2   H3
CONECT      C2     4 C17  H4   H5   H6
CONECT      C3     4 C26  H7   H8   H9
CONECT      C4     4 C26  H10  H11  H12
CONECT      C5     4 C26  H13  H14  H15
CONECT      C6     4 O34  H16  H17  H18
CONECT      C7     3 C9   C16  H19
CONECT      C8     3 C10  C16  H20
CONECT      C9     3 C7   C18  H21
CONECT      C10    3 C8   C18  H22
CONECT      C11    3 C12  C19  H23
CONECT      C12    3 C11  C20  H24
CONECT      C13    3 C17  C19  H25
CONECT      C14    3 C21  C23  H26
CONECT      C15    3 C22  C24  H27
CONECT      C16    3 C1   C7   C8
CONECT      C17    3 C2   C13  C20
CONECT      C18    3 C9   C10  N32
CONECT      C19    3 C11  C13  O34
CONECT      C20    3 C12  C17  C21
CONECT      C21    3 C14  C20  N28
CONECT      C22    3 C15  C26  N29
CONECT      C23    3 C14  N27  N30
CONECT      C24    3 C15  N31  N32
CONECT      C25    3 N30  N31  O33
CONECT      C26    4 C3   C4   C5   C22
CONECT      N27    3 C23  N28  H28
CONECT      N28    2 C21  N27
CONECT      N29    2 C22  N32
CONECT      N30    3 C23  C25  H29
CONECT      N31    3 C24  C25  H30
CONECT      N32    3 C18  C24  N29
CONECT      O33    1 C25
CONECT      O34    2 C6   C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 N27
CONECT      H29    1 N30
CONECT      H30    1 N31
END   
HET    0YH             64
HETNAM     0YH 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 0YH 3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      0YH    C26 H30 N6 O2

RESIDUE   0YJ     67
CONECT      C1     4 C16  H1   H2   H3
CONECT      C2     4 C24  H4   H5   H6
CONECT      C3     4 C24  H7   H8   H9
CONECT      C4     4 C27  H10  H11  H12
CONECT      C5     4 C27  H13  H14  H15
CONECT      C6     4 C27  H16  H17  H18
CONECT      C7     3 C8   C9   H19
CONECT      C8     3 C7   C18  H20
CONECT      C9     3 C7   C19  H21
CONECT      C10    3 C12  C16  H22
CONECT      C11    3 C13  C16  H23
CONECT      C12    3 C10  C17  H24
CONECT      C13    3 C11  C17  H25
CONECT      C14    3 C18  C20  H26
CONECT      C15    3 C21  C22  H27
CONECT      C16    3 C1   C10  C11
CONECT      C17    3 C12  C13  N33
CONECT      C18    3 C8   C14  C23
CONECT      C19    3 C9   C23  N30
CONECT      C20    3 C14  C25  N28
CONECT      C21    3 C15  C27  N29
CONECT      C22    3 C15  N31  N33
CONECT      C23    3 C18  C19  N28
CONECT      C24    4 C2   C3   N32  H28
CONECT      C25    3 C20  N32  O34
CONECT      C26    3 N30  N31  O35
CONECT      C27    4 C4   C5   C6   C21
CONECT      N28    3 C20  C23  H29
CONECT      N29    2 C21  N33
CONECT      N30    3 C19  C26  H30
CONECT      N31    3 C22  C26  H31
CONECT      N32    3 C24  C25  H32
CONECT      N33    3 C17  C22  N29
CONECT      O34    1 C25
CONECT      O35    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C24
CONECT      H29    1 N28
CONECT      H30    1 N30
CONECT      H31    1 N31
CONECT      H32    1 N32
END   
HET    0YJ             67
HETNAM     0YJ 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca
HETNAM   2 0YJ rbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
FORMUL      0YJ    C27 H32 N6 O2

RESIDUE   0YL     54
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  OXT
CONECT      C17    4 C25  C16  C18  H10
CONECT      C16    4 C17  C15  H8   H9
CONECT      C14    3 C13  C15  H7
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  C7   H18
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C12  C8   H6
CONECT      C15    3 O1   C16  C14
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   H1
CONECT      C3     3 C1   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C2   C5
CONECT      C18    4 C17  P1   H12  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H31
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      H10    1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H7     1 C14
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H12    1 C18
CONECT      H11    1 C18
xxCONECT      H31    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    0YL             54
HETNAM     0YL (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(
HETNAM   2 0YL 3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoi
HETNAM   3 0YL c acid
FORMUL      0YL    C25 H20 Br1 Cl1 N1 O5 P1

RESIDUE   0YN     35
CONECT      C2A    4 C2'  H1   H2   H3
CONECT      C35    4 C5'  C3   H4   H5
CONECT      C2     3 S1   C3   H6
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4   H7   H8   H9
CONECT      C5A    4 C5   C5B  H10  H11
CONECT      C5B    4 C5A  O5G  H12  H13
CONECT      O5G    2 C5B  H14
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 C2A  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4'  H15  H16
CONECT      C5'    3 C35  C4'  C6'
CONECT      C6'    3 N1'  C5'  H17
CONECT      C3     3 C35  C2   C4
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C2
CONECT      H7     1 C4A
CONECT      H8     1 C4A
CONECT      H9     1 C4A
CONECT      H10    1 C5A
CONECT      H11    1 C5A
CONECT      H12    1 C5B
CONECT      H13    1 C5B
CONECT      H14    1 O5G
CONECT      H15    1 N4'
CONECT      H16    1 N4'
CONECT      H17    1 C6'
END   
HET    0YN             35
HETNAM     0YN 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylt
HETNAM   2 0YN hiophen-2-yl}ethanol
FORMUL      0YN    C13 H17 N3 O1 S1

RESIDUE   0YO     45
CONECT      C1     3 N2   N1   C5
CONECT      C2     3 C3   N1   H1
CONECT      C3     3 C2   C4   O2
CONECT      C7     3 C8   C5   H2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C8   C12  H6
CONECT      C14    3 C15  N4   C4
CONECT      C15    3 C14  C17  H7
CONECT      C16    3 C20  C17  N4
CONECT      C19    4 C20  N5   H8   H16
CONECT      C20    4 C16  C19  H9   H10
CONECT      C21    4 O2   H11  H12  H13
CONECT      C17    3 C15  C16  C18
CONECT      C18    3 C17  O1   N5
CONECT      O1     1 C18
CONECT      N5     3 C19  C18  H17
CONECT      N4     3 C14  C16  H14
CONECT      C4     3 C3   C14  N2
CONECT      N2     2 C1   C4
CONECT      N1     2 C1   C2
CONECT      C5     3 C1   C7   C6
CONECT      N3     2 C9   C6
CONECT      C6     3 C5   N3   H15
CONECT      O2     2 C3   C21
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 N4
CONECT      H15    1 C6
CONECT      H16    1 C19
CONECT      H17    1 N5
END   
HET    0YO             45
HETNAM     0YO 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-t
HETNAM   2 0YO etrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      0YO    C21 H17 N5 O2

RESIDUE   0YP     53
CONECT      C1     3 N1   O1   C16
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 N1   C3   C9
CONECT      N2     3 C3   C4   C8
CONECT      O2     1 C3
CONECT      C3     3 C2   N2   O2
CONECT      C4     4 N2   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 N2   C7   H11  H12
CONECT      C9     3 C2   C10  BR1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  O03
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C10  C14  H17
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C18  C20  N01
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N01    3 C19  O01  O02
CONECT      O01    1 N01
CONECT      C02    4 O03  H01  H04  H05
CONECT      O02    1 N01
CONECT      O03    2 C11  C02
CONECT      BR1    1 C9
CONECT      H1     1 N1
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H01    1 C02
CONECT      H04    1 C02
CONECT      H05    1 C02
END   
HET    0YP             53
HETNAM     0YP N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-
HETNAM   2 0YP 1-yl)prop-1-en-2-yl]-4-nitrobenzamide
FORMUL      0YP    C22 H22 Br1 N3 O5

RESIDUE   0YQ     56
CONECT      O33    1 C31
CONECT      C31    3 O33  O32  C30
CONECT      O32    2 C31  H1
CONECT      C30    4 C31  N25  H2   H3
CONECT      N25    3 C30  C26  C23
CONECT      C26    4 N25  C27  H5   H6
CONECT      C27    3 C26  O29  O28
CONECT      O29    1 C27
CONECT      O28    2 C27  H7
CONECT      C23    4 N25  C22  H8   H9
CONECT      C22    3 C23  O24  N21
CONECT      O24    1 C22
CONECT      N21    3 C22  C20  H10
CONECT      C20    4 N21  C19  H11  H12
CONECT      C19    4 C20  N17  H13  H14
CONECT      N17    3 C19  C16  H15
CONECT      C16    3 N17  O18  C12
CONECT      O18    1 C16
CONECT      C12    4 C16  C11  O13  H16
CONECT      C11    4 C12  O15  C10  H17
CONECT      O15    2 C11  H18
CONECT      C10    4 C11  O14  C9   H19
CONECT      O14    2 C10  H20
CONECT      O13    2 C12  C9
CONECT      C9     4 C10  O13  N5   H21
CONECT      N5     3 C9   C6   C4
CONECT      C6     3 N5   C1   H22
CONECT      C1     3 C6   C2   H23
CONECT      C4     3 N5   O8   N3
CONECT      O8     1 C4
CONECT      N3     3 C4   C2   H24
CONECT      C2     3 C1   N3   O7
CONECT      O7     1 C2
CONECT      H1     1 O32
CONECT      H2     1 C30
CONECT      H3     1 C30
CONECT      H5     1 C26
CONECT      H6     1 C26
CONECT      H7     1 O28
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 N21
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 N17
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O15
CONECT      H19    1 C10
CONECT      H20    1 O14
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 C1
CONECT      H24    1 N3
END   
HET    0YQ             56
HETNAM     0YQ 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydrop
HETNAM   2 0YQ yrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ca
HETNAM   3 0YQ rbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic aci
HETNAM   4 0YQ d (non-preferred name)
FORMUL      0YQ    C17 H23 N5 O11

RESIDUE   0YR     23
CONECT      CAG    4 CAJ  OAB  H1   H2
CONECT      NAH    3 CAI  OAC  H3
CONECT      CAI    3 NAH  CAK  OAA
CONECT      CAJ    4 CAG  CAL  OAD  H4
CONECT      CAK    4 CAI  CAL  OAE  H5
CONECT      CAL    4 CAJ  CAK  OAF  H6
CONECT      OAB    2 CAG  H7
CONECT      OAD    2 CAJ  H8
CONECT      OAF    2 CAL  H9
CONECT      OAE    2 CAK  H10
CONECT      OAA    1 CAI
CONECT      OAC    2 NAH  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 NAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 OAB
CONECT      H8     1 OAD
CONECT      H9     1 OAF
CONECT      H10    1 OAE
CONECT      H11    1 OAC
END   
HET    0YR             23
HETSYN     0YR D-ribonohydroxamate
HETNAM     0YR (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
FORMUL      0YR    C5 H11 N1 O6

RESIDUE   0YS     53
CONECT      O7     1 C17
CONECT      C17    3 O7   O8   C9
CONECT      O8     2 C17  H1
CONECT      C9     4 C17  N1   C8   H2
CONECT      N1     3 C9   C10  H3
CONECT      C10    3 N1   C11  O5
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H4
CONECT      C15    3 C16  CL1  C14
CONECT      CL1    1 C15
CONECT      C14    3 C15  O6   C13
CONECT      O6     2 C14  H5
CONECT      C13    3 C14  CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C11  C13  H6
CONECT      O5     1 C10
CONECT      C8     4 C9   C7   H7   H8
CONECT      C7     4 C8   C6   N2   H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     4 C6   C3   H12  H13
CONECT      N2     3 C7   C3   H14
CONECT      C3     4 C5   N2   C4   C2
CONECT      C4     3 C3   O4   O3
CONECT      O4     2 C4   H16
CONECT      O3     1 C4
CONECT      C2     4 C3   O2   C    H17
CONECT      O2     2 C2   H18
CONECT      C      4 C2   N    C1   H19
CONECT      N      3 C    H20  H21
CONECT      C1     3 C    O    O1
CONECT      O      2 C1   H23
CONECT      O1     1 C1
CONECT      H1     1 O8
CONECT      H2     1 C9
CONECT      H3     1 N1
CONECT      H4     1 C16
CONECT      H5     1 O6
CONECT      H6     1 C12
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 N2
CONECT      H16    1 O4
CONECT      H17    1 C2
CONECT      H18    1 O2
CONECT      H19    1 C
CONECT      H20    1 N
CONECT      H21    1 N
CONECT      H23    1 O
END   
HET    0YS             53
HETSYN     0YS (-)-kaitocephalin
HETNAM     0YS (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2
HETNAM   2 0YS S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]et
HETNAM   3 0YS hyl}-L-proline
FORMUL      0YS    C18 H21 Cl2 N3 O9

RESIDUE   0YT     30
CONECT      C1     4 C2   S5   O1   H1
CONECT      C2     4 C1   N2   C3   H3
CONECT      N2     3 C2   C7   H4
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H5   H6   H7
CONECT      C3     4 C2   O3   C4   H8
CONECT      O3     2 C3   H9
CONECT      C4     4 C3   O4   C5   H10
CONECT      O4     2 C4   H11
CONECT      C5     4 C4   C6   S5   H12
CONECT      C6     4 C5   O6   H13  H14
CONECT      O6     2 C6   H15
CONECT      S5     2 C1   C5
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 C4
CONECT      H11    1 O4
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H15    1 O6
CONECT      O1     2 C1   H2
CONECT      H1     1 C1
CONECT      H2     1 O1
END   
HET    0YT             30
HETNAM     0YT 2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose
FORMUL      0YT    C8 H15 N1 O5 S1

RESIDUE   0YU     58
CONECT      NAU    3 CAQ  CBC  H1
CONECT      CAQ    3 NAU  CAS  H2
CONECT      CAS    3 CAQ  NAY  H3
CONECT      NAY    2 CAS  CBC
CONECT      CBC    3 NAU  NAY  CBG
CONECT      CBG    3 CBC  CAL  CAK
CONECT      CAL    3 CBG  CAH  H5
CONECT      CAH    3 CAL  CBE  H6
CONECT      CAK    3 CBG  CAG  H7
CONECT      CAG    3 CAK  CBE  H8
CONECT      CBE    3 CAH  CAG  NAW
CONECT      NAW    3 CBE  CBA  H9
CONECT      CBA    3 NAW  OAB  CBI
CONECT      OAB    1 CBA
CONECT      CBI    3 CBA  CBJ  CAN
CONECT      CBJ    3 CBI  CAO  NBK
CONECT      CAO    3 CBJ  CBH  H10
CONECT      NBK    3 CBJ  OAD  OAC
CONECT      OAD    1 NBK
CONECT      OAC    1 NBK
CONECT      CAN    3 CBI  CAM  H11
CONECT      CAM    3 CAN  CBH  H12
CONECT      CBH    3 CAO  CAM  CAZ
CONECT      CAZ    3 CBH  OAA  NAV
CONECT      OAA    1 CAZ
CONECT      NAV    3 CAZ  CBD  H13
CONECT      CBD    3 NAV  CAF  CAE
CONECT      CAF    3 CBD  CAJ  H14
CONECT      CAJ    3 CAF  CBF  H15
CONECT      CAE    3 CBD  CAI  H16
CONECT      CAI    3 CAE  CBF  H17
CONECT      CBF    3 CAJ  CAI  CBB
CONECT      CBB    3 CBF  NAX  NAT
CONECT      NAX    2 CBB  CAR
CONECT      CAR    4 NAX  CAP  H21  H22
CONECT      CAP    4 CAR  NAT  H23  H24
CONECT      NAT    3 CBB  CAP  H25
CONECT      H1     1 NAU
CONECT      H2     1 CAQ
CONECT      H3     1 CAS
CONECT      H5     1 CAL
CONECT      H6     1 CAH
CONECT      H7     1 CAK
CONECT      H8     1 CAG
CONECT      H9     1 NAW
CONECT      H10    1 CAO
CONECT      H11    1 CAN
CONECT      H12    1 CAM
CONECT      H13    1 NAV
CONECT      H14    1 CAF
CONECT      H15    1 CAJ
CONECT      H16    1 CAE
CONECT      H17    1 CAI
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 NAT
END   
HET    0YU             58
HETNAM     0YU N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(
HETNAM   2 0YU 1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxami
HETNAM   3 0YU de
FORMUL      0YU    C26 H21 N7 O4

RESIDUE   0YV     52
CONECT      NAA    3 CAS  H1   H2
CONECT      CAS    4 NAA  CAU  H4   H5
CONECT      CAU    4 CAS  CBC  H6   H7
CONECT      CBC    3 CAU  CAQ  CAN
CONECT      CAQ    3 CBC  CBA  H8
CONECT      CAN    3 CBC  CAW  H9
CONECT      CAW    3 CAN  BRC  CAL
CONECT      BRC    1 CAW
CONECT      CAL    3 CAW  CBA  H10
CONECT      CBA    3 CAQ  CAL  CAG
CONECT      CAG    2 CBA  CAE
CONECT      CAE    2 CAG  CAY
CONECT      CAY    3 CAE  CAP  CAJ
CONECT      CAP    3 CAY  CAZ  H11
CONECT      CAJ    3 CAY  CAI  H12
CONECT      CAI    3 CAJ  CAK  H13
CONECT      CAK    3 CAI  CAZ  H14
CONECT      CAZ    3 CAP  CAK  CAF
CONECT      CAF    2 CAZ  CAH
CONECT      CAH    2 CAF  CBB
CONECT      CBB    3 CAH  CAR  CAM
CONECT      CAR    3 CBB  CBD  H15
CONECT      CAM    3 CBB  CAX  H16
CONECT      CAX    3 CAM  BRD  CAO
CONECT      BRD    1 CAX
CONECT      CAO    3 CAX  CBD  H17
CONECT      CBD    3 CAR  CAO  CAV
CONECT      CAV    4 CBD  CAT  H18  H19
CONECT      CAT    4 CAV  NAB  H20  H21
CONECT      NAB    3 CAT  H22  H23
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAQ
CONECT      H9     1 CAN
CONECT      H10    1 CAL
CONECT      H11    1 CAP
CONECT      H12    1 CAJ
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAR
CONECT      H16    1 CAM
CONECT      H17    1 CAO
CONECT      H18    1 CAV
CONECT      H19    1 CAV
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 NAB
CONECT      H23    1 NAB
END   
HET    0YV             52
HETNAM     0YV 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzen
HETNAM   2 0YV e-3,1-diyl)]}diethanamine
FORMUL      0YV    C26 H22 Br2 N2

RESIDUE   0YW     62
CONECT      OAB    1 CAY
CONECT      CAY    3 OAB  OAE  CBE
CONECT      OAE    2 CAY  H1
CONECT      CBE    3 CAY  CAM  CBD
CONECT      CAM    3 CBE  CBC  H2
CONECT      CBC    3 CAM  NBF  CAJ
CONECT      NBF    3 CBC  OAF  OAD
CONECT      OAF    1 NBF
CONECT      OAD    1 NBF
CONECT      CAJ    3 CBC  CAK  H3
CONECT      CAK    3 CAJ  CBD  H4
CONECT      CBD    3 CBE  CAK  NAW
CONECT      NAW    3 CBD  CAZ  H5
CONECT      CAZ    3 NAW  OAC  CBB
CONECT      OAC    1 CAZ
CONECT      CBB    3 CAZ  CAL  CAI
CONECT      CAL    3 CBB  CBA  H6
CONECT      CAI    3 CBB  CAG  H7
CONECT      CAG    3 CAI  CAH  H8
CONECT      CAH    3 CAG  CBA  H9
CONECT      CBA    3 CAL  CAH  OAX
CONECT      OAX    2 CBA  CAV
CONECT      CAV    4 OAX  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAA  H26  H27
CONECT      CAA    4 CAN  H28  H29  H30
CONECT      H1     1 OAE
CONECT      H2     1 CAM
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 NAW
CONECT      H6     1 CAL
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
END   
HET    0YW             62
HETNAM     0YW 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
FORMUL      0YW    C24 H30 N2 O6

RESIDUE   0YX     56
CONECT      OAC    2 PBB  H1
CONECT      PBB    4 OAC  OAD  OAB  CBA
CONECT      OAD    2 PBB  H2
CONECT      OAB    1 PBB
CONECT      CBA    3 PBB  CAL  CAZ
CONECT      CAL    3 CBA  CAW  H3
CONECT      CAW    3 CAL  BRE  CAI
CONECT      BRE    1 CAW
CONECT      CAI    3 CAW  CAJ  H4
CONECT      CAJ    3 CAI  CAZ  H5
CONECT      CAZ    3 CBA  CAJ  OAV
CONECT      OAV    2 CAZ  CAT
CONECT      CAT    4 OAV  CAX  H6   H7
CONECT      CAX    3 CAT  CAK  CAG
CONECT      CAK    3 CAX  CAY  H8
CONECT      CAG    3 CAX  CAF  H9
CONECT      CAF    3 CAG  CAH  H10
CONECT      CAH    3 CAF  CAY  H11
CONECT      CAY    3 CAK  CAH  OAU
CONECT      OAU    2 CAY  CAS
CONECT      CAS    4 OAU  CAR  H12  H13
CONECT      CAR    4 CAS  CAQ  H14  H15
CONECT      CAQ    4 CAR  CAP  H16  H17
CONECT      CAP    4 CAQ  CAO  H18  H19
CONECT      CAO    4 CAP  CAN  H20  H21
CONECT      CAN    4 CAO  CAM  H22  H23
CONECT      CAM    4 CAN  CAA  H24  H25
CONECT      CAA    4 CAM  H26  H27  H28
CONECT      H1     1 OAC
CONECT      H2     1 OAD
CONECT      H3     1 CAL
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAT
CONECT      H7     1 CAT
CONECT      H8     1 CAK
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAP
CONECT      H19    1 CAP
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    0YX             56
HETNAM     0YX (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic a
HETNAM   2 0YX cid
FORMUL      0YX    C21 H28 Br1 O5 P1

RESIDUE   0YY     47
CONECT      OAB    1 CAS
CONECT      CAS    3 OAB  OAD  CAU
CONECT      OAD    2 CAS  H1
CONECT      CAU    3 CAS  OAE  CAF
CONECT      OAE    2 CAU  H2
CONECT      CAF    3 CAU  CAT  H3
CONECT      CAT    3 CAF  OAC  CAW
CONECT      OAC    1 CAT
CONECT      CAW    3 CAT  CAJ  CAI
CONECT      CAJ    3 CAW  CAH  H4
CONECT      CAH    3 CAJ  CAV  H5
CONECT      CAI    3 CAW  CAG  H6
CONECT      CAG    3 CAI  CAV  H7
CONECT      CAV    3 CAH  CAG  OAR
CONECT      OAR    2 CAV  CAQ
CONECT      CAQ    4 OAR  CAP  H8   H9
CONECT      CAP    4 CAQ  CAO  H10  H11
CONECT      CAO    4 CAP  CAN  H12  H13
CONECT      CAN    4 CAO  CAM  H14  H15
CONECT      CAM    4 CAN  CAL  H16  H17
CONECT      CAL    4 CAM  CAK  H18  H19
CONECT      CAK    4 CAL  CAA  H20  H21
CONECT      CAA    4 CAK  H22  H23  H24
CONECT      H1     1 OAD
CONECT      H2     1 OAE
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAG
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAA
END   
HET    0YY             47
HETNAM     0YY (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic 
HETNAM   2 0YY acid
FORMUL      0YY    C18 H24 O5

RESIDUE   0YZ     53
CONECT      OAB    1 CAU
CONECT      CAU    3 OAB  OAD  CAW
CONECT      OAD    2 CAU  H1
CONECT      CAW    3 CAU  OAE  CAF
CONECT      OAE    2 CAW  H2
CONECT      CAF    3 CAW  CAV  H3
CONECT      CAV    3 CAF  OAC  CAY
CONECT      OAC    1 CAV
CONECT      CAY    3 CAV  CAJ  CAI
CONECT      CAJ    3 CAY  CAX  H4
CONECT      CAI    3 CAY  CAG  H5
CONECT      CAG    3 CAI  CAH  H6
CONECT      CAH    3 CAG  CAX  H7
CONECT      CAX    3 CAJ  CAH  OAT
CONECT      OAT    2 CAX  CAS
CONECT      CAS    4 OAT  CAR  H8   H9
CONECT      CAR    4 CAS  CAQ  H10  H11
CONECT      CAQ    4 CAR  CAP  H12  H13
CONECT      CAP    4 CAQ  CAO  H14  H15
CONECT      CAO    4 CAP  CAN  H16  H17
CONECT      CAN    4 CAO  CAM  H18  H19
CONECT      CAM    4 CAN  CAL  H20  H21
CONECT      CAL    4 CAM  CAK  H22  H23
CONECT      CAK    4 CAL  CAA  H24  H25
CONECT      CAA    4 CAK  H26  H27  H28
CONECT      H1     1 OAD
CONECT      H2     1 OAE
CONECT      H3     1 CAF
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAA
CONECT      H27    1 CAA
CONECT      H28    1 CAA
END   
HET    0YZ             53
HETNAM     0YZ (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic 
HETNAM   2 0YZ acid
FORMUL      0YZ    C20 H28 O5

RESIDUE   0Z0     52
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN1
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN1    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0Z0             52
HETSYN     0Z0 TFAP
HETNAM     0Z0 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethy
HETNAM   2 0Z0 l)phenyl]-L-alaninamide
FORMUL      0Z0    C21 H19 F6 N3 O3

RESIDUE   0Z1     64
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  CD1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 N1   CG1 HD21 HD31
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z1             64
HETNAM     0Z1 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z1 lethyl)phenyl]-L-prolinamide
FORMUL      0Z1    C22 H32 F3 N4 O3 1+

RESIDUE   0Z2     51
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN1
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN1    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0Z2             51
HETSYN     0Z2 TFLA
HETNAM     0Z2 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phen
HETNAM   2 0Z2 yl]-L-alaninamide
FORMUL      0Z2    C18 H21 F6 N3 O3

RESIDUE   0Z3     70
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z3             70
HETNAM     0Z3 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z3 lethyl)phenyl]-L-phenylalaninamide
FORMUL      0Z3    C26 H34 F3 N4 O3 1+

RESIDUE   0Z4     69
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N11
CONECT      O2     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C11    3 N11  C21  C6
CONECT      N11    3 C3   C11 HN11
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN11    1 N11
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    0Z4             69
HETNAM     0Z4 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy
HETNAM   2 0Z4 lethyl)phenyl]-L-leucinamide
FORMUL      0Z4    C23 H36 F3 N4 O3 1+

RESIDUE   0Z6     71
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     4 CA2  O2   C3   H35
CONECT      O2     2 C2   H36
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     4 CG2  NE  HD22  HD3
CONECT      NE     3 CD   CZ2  HE
CONECT      CZ2    3 NE   NH1  NH2
CONECT      NH1    3 CZ2 HH11 HH12
CONECT      NH2    3 CZ2 HH21 HH22
CONECT      C3     4 C2   CL   H11  H21
CONECT      CL     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HD22    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C3
CONECT      H21    1 C3
CONECT      H35    1 C2
CONECT      H36    1 O2
END   
HET    0Z6             71
HETSYN     0Z6 FFRCK
HETNAM     0Z6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino
HETNAM   2 0Z6 }-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
FORMUL      0Z6    C25 H36 Cl1 N6 O3 1+

RESIDUE   0Z9     50
CONECT      O4     2 C11  C10
CONECT      O5     1 C10
CONECT      C11    4 O4   C12  H19  H20
CONECT      C12    3 C11  C15  C16
CONECT      C13    3 C14  C17  H21
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C12  C14  H23
CONECT      C16    3 C12  C17  H24
CONECT      C17    3 C13  C16  H25
CONECT      C10    3 O4   O5   N
CONECT      N      3 C10  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  HN1
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   OH   HN2
CONECT      OH     2 N2   HO
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    0Z9             50
HETNAM     0Z9 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamid
HETNAM   2 0Z9 e
FORMUL      0Z9    C17 H25 N3 O5

RESIDUE   0ZA     49
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C5   C1
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C6   C2   H3
CONECT      C10    3 C3   N9   N13
CONECT      N9     2 C10  C8
CONECT      C8     4 N9   C11  C12  C7
CONECT      C11    4 C8   H4   H5   H6
CONECT      C12    4 C8   H7   H8   H9
CONECT      C7     4 C2   C8   H10  H11
CONECT      N13    3 C10  C14  H12
CONECT      C14    4 N13  C25  C18  H13
CONECT      C25    3 C14  N24  N27
CONECT      N24    2 C25  C29
CONECT      C29    3 N24  O28  O26
CONECT      O28    1 C29
CONECT      O26    2 C29  N27
CONECT      N27    3 C25  O26  H14
CONECT      C18    4 C14  C19  H15  H16
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C23  C21  H19
CONECT      C21    3 C22  C20  H20
CONECT      C20    3 C19  C21  H21
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 N27
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C20
END   
HET    0ZA             49
HETNAM     0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 0ZA n-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one
FORMUL      0ZA    C21 H21 Cl1 N4 O2

RESIDUE   0ZB     52
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1  OD1  OD2
CONECT      OD1    1 CG1
CONECT      OD2    2 CG1  HD2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C11  H1   H2A
CONECT      C11    3 C3   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT      HD2    1 OD2
CONECT      HN2    1 N2
CONECT      H1     1 C3
CONECT      H2A    1 C3
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    0ZB             52
HETNAM     0ZB N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentan
HETNAM   2 0ZB oyl]-L-alpha-asparagine
FORMUL      0ZB    C18 H25 N3 O6

RESIDUE   0ZC     56
CONECT      N      3 CA   C2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      C2     3 N    O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   O8   C5
CONECT      O8     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O8   C6   H7
CONECT      N1     3 C    CA1  C9
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    3 CB1 CD21 CD11
CONECT     CD21    3 CG1  CE2  CE3
CONECT      CE2    3CD21  NE1  CZ2
CONECT      CE3    3CD21  CZ3  HE3
CONECT     CD11    3 CG1  NE1  C9
CONECT      NE1    3 CE2 CD11  HNE
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C9     4 N1  CD11  H91  H92
CONECT      C1     3 CA1  O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HE3    1 CE3
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
END   
HET    0ZC             56
HETSYN     0ZC Furoyl-LeusycloTrp; Po1656
HETNAM     0ZC (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrah
HETNAM   2 0ZC ydro-1H-beta-carboline-3-carboxylic acid
FORMUL      0ZC    C23 H25 N3 O5

RESIDUE   0ZD    112
CONECT      O62    2 C60  H1
CONECT      C60    3 O62  O61  C56
CONECT      O61    1 C60
CONECT      C56    4 C60  C57  N40  H2
CONECT      C57    4 C56  C59  C58  H3
CONECT      C59    4 C57  H4   H5   H6
CONECT      C58    4 C57  H7   H8   H9
CONECT      N40    3 C56  S41  C39
CONECT      S41    4 N40  O43  C45  O42
CONECT      O43    1 S41
CONECT      C45    3 S41  C5A  C46
CONECT      C5A    3 C45  C49  H10
CONECT      C49    3 C5A  C48  H11
CONECT      C48    3 C49  C50  C47
CONECT      C50    3 C48  C55  C51
CONECT      C55    3 C50  C54  H12
CONECT      C54    3 C55  C53  H13
CONECT      C53    3 C54  C52  H14
CONECT      C52    3 C53  C51  H15
CONECT      C51    3 C50  C52  H16
CONECT      C47    3 C48  C46  H17
CONECT      C46    3 C45  C47  H18
CONECT      O42    1 S41
CONECT      C39    4 N40  C38  H19  H20
CONECT      C38    4 C39  N37  H21  H22
CONECT      N37    3 C38  C35  H23
CONECT      C35    3 N37  O36  C33
CONECT      O36    1 C35
CONECT      C33    3 C35  C32  C34
CONECT      C32    3 C33  C31  H24
CONECT      C31    3 C32  C30  H25
CONECT      C30    3 C31  C29  H26
CONECT      C34    3 C33  C29  H27
CONECT      C29    3 C30  C34  C27
CONECT      C27    3 C29  O28  N26
CONECT      O28    1 C27
CONECT      N26    3 C27  C25  H28
CONECT      C25    4 N26  C24  H29  H30
CONECT      C24    4 C25  N16  H31  H32
CONECT      N16    3 C24  C17  S13
CONECT      C17    4 N16  C21  C18  H33
CONECT      C21    3 C17  O23  O22
CONECT      O23    2 C21  H34
CONECT      O22    1 C21
CONECT      C18    4 C17  C20  C19  H35
CONECT      C20    4 C18  H36  H37  H38
CONECT      C19    4 C18  H39  H40  H41
CONECT      S13    4 N16  O14  O15  C10
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C10    3 S13  C9   C11
CONECT      C9     3 C10  C8   H42
CONECT      C8     3 C9   C7   H43
CONECT      C11    3 C10  C12  H44
CONECT      C12    3 C11  C7   H45
CONECT      C7     3 C8   C12  C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H46
CONECT      C5     3 C6   C4   H47
CONECT      C4     3 C5   C3   H48
CONECT      C3     3 C4   C2   H49
CONECT      C2     3 C1   C3   H50
CONECT      H1     1 O62
CONECT      H2     1 C56
CONECT      H3     1 C57
CONECT      H4     1 C59
CONECT      H5     1 C59
CONECT      H6     1 C59
CONECT      H7     1 C58
CONECT      H8     1 C58
CONECT      H9     1 C58
CONECT      H10    1 C5A
CONECT      H11    1 C49
CONECT      H12    1 C55
CONECT      H13    1 C54
CONECT      H14    1 C53
CONECT      H15    1 C52
CONECT      H16    1 C51
CONECT      H17    1 C47
CONECT      H18    1 C46
CONECT      H19    1 C39
CONECT      H20    1 C39
CONECT      H21    1 C38
CONECT      H22    1 C38
CONECT      H23    1 N37
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C30
CONECT      H27    1 C34
CONECT      H28    1 N26
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C24
CONECT      H32    1 C24
CONECT      H33    1 C17
CONECT      H34    1 O23
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C19
CONECT      H40    1 C19
CONECT      H41    1 C19
CONECT      H42    1 C9
CONECT      H43    1 C8
CONECT      H44    1 C11
CONECT      H45    1 C12
CONECT      H46    1 C6
CONECT      H47    1 C5
CONECT      H48    1 C4
CONECT      H49    1 C3
CONECT      H50    1 C2
END   
HET    0ZD            112
HETNAM     0ZD N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-met
HETNAM   2 0ZD hyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxam
HETNAM   3 0ZD ide
FORMUL      0ZD    C46 H50 N4 O10 S2

RESIDUE   0ZE     78
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   C10
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C2   C5   C9
CONECT      N2     3 C8  HN21 HN22
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    C17  H37
CONECT      O      2 C    H38
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C17    3 C    N11  S1
CONECT      N11    2 C17  C21
CONECT      C21    3 N11  C31  C71
CONECT      C31    3 C21  C41  H3
CONECT      C41    3 C31  C51  H4
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H6
CONECT      C71    3 C21  C61  S1
CONECT      S1     2 C17  C71
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H3     1 C31
CONECT      H4     1 C41
CONECT      H51    1 C51
CONECT      H6     1 C61
CONECT      H37    1 C
CONECT      H38    1 O
END   
HET    0ZE             78
HETSYN     0ZE MOL-168
HETNAM     0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmeth
HETNAM   2 0ZE yl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]
HETNAM   3 0ZE -5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azan
HETNAM   4 0ZE yl-methylidene]azanium
FORMUL      0ZE    C29 H38 N7 O3 S1 1+

RESIDUE   0ZG     58
CONECT      S      4 O1S  O2S  C1   N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C4   H1   H2A  H3A
CONECT      N1     3 C21  C61  C7
CONECT      C21    4 N1   C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N1   C51  H61  H62
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C7   CB   HA
CONECT      C7     3 N1   CA   O
CONECT      O      1 C7
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CF     3 CE1  NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    0ZG             58
HETSYN     0ZG 4-TAPAP
HETNAM     0ZG 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-pip
HETNAM   2 0ZG eridin-1-ylpropyl]benzenecarboximidamide
FORMUL      0ZG    C22 H28 N4 O3 S1

RESIDUE   0ZI     74
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N11
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N11    3 C    C21  C61
CONECT      C21    4 N11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  C1'  H41
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C1'    4 C41  C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    0ZI             74
HETSYN     0ZI DAPA
HETNAM     0ZI amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo
HETNAM   2 0ZI nyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}
HETNAM   3 0ZI methaniminium
FORMUL      0ZI    C25 H39 N6 O3 S1 1+

RESIDUE   0ZJ     71
CONECT      C1     3 O2   C2   N
CONECT      O2     1 C1
CONECT      C2     4 C1   S2   H21  H22
CONECT      S2     2 C2   HS2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O1   N2
CONECT      O1     1 C3
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG1 HD21  HD3
CONECT      N2     3 C3   CA2  H1
CONECT      CA2    4 N2   C4   CB2  HA2
CONECT      C4     4 CA2  O3   CM   H35
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD3 HG21 HG31
CONECT      CD3    4 CG2  NE  HD22 HD31
CONECT      NE     3 CD3  CZ1  HE
CONECT      CZ1    3 NE   NH1  NH2
CONECT      NH1    3 CZ1  HH1  H34
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      O3     2 C4   H36
CONECT      CM     4 C4   CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS2    1 S2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT      H35    1 C4
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG21    1 CG2
CONECT     HG31    1 CG2
CONECT     HD22    1 CD3
CONECT     HD31    1 CD3
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H36    1 O3
CONECT      H34    1 NH1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0ZJ             71
HETSYN     0ZJ ATA-FPR-CH2Cl, ATA-PPACK
HETNAM     0ZJ N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(
HETNAM   2 0ZJ iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-pr
HETNAM   3 0ZJ olinamide
FORMUL      0ZJ    C23 H36 Cl1 N6 O4 S1 1+

RESIDUE   0ZL     93
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C1
CONECT      C1     3 O2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O3   N2
CONECT      O3     1 C2
CONECT      CB1    4 CA1  CG1  HB2  HB3
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      C11    4 N2   C21  C7'  H11
CONECT      N2     3 C2   C11  HN2
CONECT      C21    4 C11  O21  C31  H2
CONECT      O21    2 C21  HO2
CONECT      C31    4 C21  O31  C41  H3
CONECT      O31    2 C31  HO3
CONECT      C41    4 C31  C5  H411 H421
CONECT      C5     4 C41  C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C7'    4 C11  C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      HO2    1 O21
CONECT      H3     1 C31
CONECT      HO3    1 O31
CONECT     H411    1 C41
CONECT     H421    1 C41
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    0ZL             93
HETNAM     0ZL N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexyl
HETNAM   2 0ZL methyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
FORMUL      0ZL    C29 H55 N3 O6

RESIDUE   0ZN     68
CONECT      CA     4 CB1  CB2  N    HA2
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      N      3 CA   CA1  H
CONECT      CA1    4 N    C    CB   HA
CONECT      C      3 CA1  O    N1
CONECT      O      1 C
CONECT      CB     4 CA1  CG1  HB2  HB3
CONECT      CG1    4 CB   CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N1     3 C    CA2  H1
CONECT      CA2    4 N1   C1   CB3  HA1
CONECT      C1     3 CA2  O1   OXT
CONECT      O1     1 C1
CONECT      CB3    4 CA2  CG2 HB21 HB31
CONECT      CG2    3 CB3 CD11 CD21
CONECT     CD11    3 CG2  NE1  HD1
CONECT     CD21    3 CG2 CE21  CE3
CONECT      NE1    3CD11 CE21 HE11
CONECT     CE21    3CD21  NE1 CZ21
CONECT      CE3    3CD21  CZ3  HE3
CONECT     CZ21    3CE21  CH2 HZ21
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3CZ21  CZ3  HH2
CONECT      OXT    2 C1   HXT
CONECT      HA2    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA2
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT      HD1    1CD11
CONECT     HE11    1 NE1
CONECT      HE3    1 CE3
CONECT     HZ21    1CZ21
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    0ZN             68
HETNAM     0ZN N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan
FORMUL      0ZN    C27 H33 N3 O5

RESIDUE   0ZO     72
CONECT      C6     3 O4   C4   N
CONECT      O4     1 C6
CONECT      C4     4 C6   C7   H5   H6
CONECT      C7     4 C4   C8   H7   H8
CONECT      C8     3 C7   O5   O6
CONECT      O5     1 C8
CONECT      O6     2 C8   H9
CONECT      N      3 C6   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1 HB11 HB21 HB31
CONECT      N2     3 C1   CA2  CD
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG  HB22 HB32
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 N2   CG   HD2  HD3
CONECT      C3     4 O3   CA3  CM   H2
CONECT      O3     2 C3   H4
CONECT      CA3    4 C3   N3   CB3  HA3
CONECT      N3     3 C2   CA3  H3
CONECT      CB3    4 CA3  CG1 HB23 HB33
CONECT      CG1    3 CB3  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C3   CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 O6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H4     1 O3
CONECT      HA3    1 CA3
CONECT      H3     1 N3
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H2     1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    0ZO             72
HETSYN     0ZO AAPF-chloromethylketone, AAPF-cmk
HETNAM     0ZO N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c
HETNAM   2 0ZO hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
FORMUL      0ZO    C25 H35 Cl1 N4 O7

RESIDUE   0ZP    128
CONECT      C      3 O    CA   N
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A HB11 HB12
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B HB21 HB22
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB   HA1
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   CB3  CH   HA2
CONECT      CB3    4 CA2  CG1 HB23 HB31
CONECT      CG1    4 CB3  CD1 CD21  HG
CONECT      CD1    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1  CE2 HD23 HD22
CONECT     CE11    4 CD1  CZ  HE12 HE13
CONECT      CE2    4CD21  CZ  HE23 HE22
CONECT      CZ     4CE11  CE2  HZ2  HZ3
CONECT      CH     4 CA2  OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH  CA21  HM1  HM2
CONECT     CA21    4 CM  CB21  C2  HA21
CONECT     CB21    4CA21  CG2 HB24 HB25
CONECT      CG2    4CB21  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C2     3CA21  O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   CA3  HN1
CONECT      CA3    4 N2   CB4 HA11 HA22
CONECT      CB4    4 CA3 CG11 CG21  HB
CONECT     CG11    4 CB4 CD11 HG11 HG12
CONECT     CG21    4 CB4 HG21 HG22 HG23
CONECT     CD11    4CG11 HD11 HD21  HD3
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H1     1 N1
CONECT      HA2    1 CA2
CONECT     HB23    1 CB3
CONECT     HB31    1 CB3
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HA21    1CA21
CONECT     HB24    1CB21
CONECT     HB25    1CB21
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN1    1 N2
CONECT     HA11    1 CA3
CONECT     HA22    1 CA3
CONECT      HB     1 CB4
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG21    1CG21
CONECT     HG22    1CG21
CONECT     HG23    1CG21
CONECT     HD11    1CD11
CONECT     HD21    1CD11
CONECT      HD3    1CD11
END   
HET    0ZP            128
HETSYN     0ZP PD125967
HETNAM     0ZP N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4
HETNAM   2 0ZP -{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-
HETNAM   3 0ZP 3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylm
HETNAM   4 0ZP ethyl)propanoyl]-L-alaninamide
FORMUL      0ZP    C51 H68 N5 O4 1+

RESIDUE   0ZQ     99
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   CM   HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC1    1 C4
CONECT      HC2    1 C4
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZQ             99
HETNAM     0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L
HETNAM   2 0ZQ -phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide
FORMUL      0ZQ    C38 H49 N5 O7

RESIDUE   0ZR    101
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OS   CM   HC
CONECT      OS     2 C4   HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE22 HE23
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE24
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE24    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZR            101
HETNAM     0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZR henylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalanina
HETNAM   3 0ZR mide
FORMUL      0ZR    C38 H50 N6 O7

RESIDUE   0ZS    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N1
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     4 CA1  OXT  CM   HC
CONECT      OXT    2 C5   HOR
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      CM     4 C5   N    HM1  HM2
CONECT      N      3 CM   CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N2
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N2     3 C4   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB33
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HC     1 C5
CONECT      HOR    1 OXT
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZS            100
HETNAM     0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZS henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala
HETNAM   3 0ZS ninamide
FORMUL      0ZS    C38 H49 N5 O8

RESIDUE   0ZT    100
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OS   CM   HC
CONECT      OS     2 C4   HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM1  HM2
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21  HB3
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2  CG2 HB22 HB31
CONECT      CG2    4 CB2  CD   HG2  HG3
CONECT      CD     3 CG2  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE22
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7   CB3  HA3
CONECT      C7     3 CA3  O4   N4
CONECT      O4     1 C7
CONECT      CB3    4 CA3  CG3 HB23 HB32
CONECT      CG3    3 CB3 CD12 CD22
CONECT     CD12    3 CG3 CE12 HD12
CONECT     CD22    3 CG3 CE22 HD22
CONECT     CE12    3CD12  CZ2 HE12
CONECT     CE22    3CD22  CZ2 HE23
CONECT      CZ2    3CE12 CE22  HZ2
CONECT      N4     3 C7   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT      HB3    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT     HE22    1 OE2
CONECT      H3     1 N3
CONECT      HA3    1 CA3
CONECT     HB23    1 CB3
CONECT     HB32    1 CB3
CONECT     HD12    1CD12
CONECT     HD22    1CD22
CONECT     HE12    1CE12
CONECT     HE23    1CE22
CONECT      HZ2    1 CZ2
CONECT      HN1    1 N4
CONECT      HN2    1 N4
END   
HET    0ZT            100
HETNAM     0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p
HETNAM   2 0ZT henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala
HETNAM   3 0ZT ninamide
FORMUL      0ZT    C38 H49 N5 O8

RESIDUE   0ZW     77
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  HN1
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG  HB11 HB21
CONECT      CG     4 CB2  CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      B      3 CA2  O4   O11
CONECT      O4     2 B    HO
CONECT      C11    4 O11  C21 H111 H121
CONECT      O11    2 B    C11
CONECT      C21    4 C11  C31 H211 H221
CONECT      C31    4 C21  O31 H311 H321
CONECT      O31    2 C31  HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN1    1 N2
CONECT      HA2    1 CA2
CONECT     HB11    1 CB2
CONECT     HB21    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HO     1 O4
CONECT     H111    1 C11
CONECT     H121    1 C11
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT     H311    1 C31
CONECT     H321    1 C31
CONECT      HO3    1 O31
END   
HET    0ZW             77
HETNAM     0ZW N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[h
HETNAM   2 0ZW ydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
FORMUL      0ZW    C21 H44 B1 N4 O7 1+

RESIDUE   0ZX     78
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  H2N
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG   H1B  H2B
CONECT      CG     4 CB2  CD   H1G  H2G
CONECT      CD     4 CG   CE   H1D  H2D
CONECT      CE     4 CD   NZ   H1E  H2E
CONECT      NZ     3 CE  H1NZ H2NZ
CONECT      B      3 CA2  OXT  O4
CONECT      OXT    2 B    C11
CONECT      C11    4 OXT  C21 H111 H211
CONECT      C21    4 C11 H121 H221 H321
CONECT      O4     2 B    C31
CONECT      C31    4 O4   C51 H131 H231
CONECT      C51    4 C31  H15  H25  H35
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H2N    1 N2
CONECT      HA2    1 CA2
CONECT      H1B    1 CB2
CONECT      H2B    1 CB2
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1E    1 CE
CONECT      H2E    1 CE
CONECT     H1NZ    1 NZ
CONECT     H2NZ    1 NZ
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT      H15    1 C51
CONECT      H25    1 C51
CONECT      H35    1 C51
END   
HET    0ZX             78
HETNAM     0ZX N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(die
HETNAM   2 0ZX thoxyboranyl)pentyl]-L-valinamide
FORMUL      0ZX    C22 H45 B1 N4 O6

RESIDUE   0ZY     70
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1  CG2  HB
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CG2    4 CB1 HG21 HG22 HG23
CONECT      N2     3 C5   CA2  HN
CONECT      CA2    4 N2   CB2  B    HA2
CONECT      CB2    4 CA2  CG   HB4  HBA
CONECT      CG     4 CB2  CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     4 CE   HNZ HNZA HNZB
CONECT      B      3 CA2  O4   O21
CONECT      O4     2 B    HO
CONECT      O21    2 B    C6
CONECT      C6     4 O21  H2   HC   HF
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB     1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN     1 N2
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT     HNZB    1 NZ
CONECT      HO     1 O4
CONECT      HA2    1 CA2
CONECT      HB4    1 CB2
CONECT      HBA    1 CB2
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      H2     1 C6
CONECT      HC     1 C6
CONECT      HF     1 C6
END   
HET    0ZY             70
HETNAM     0ZY N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[h
HETNAM   2 0ZY ydroxy(methoxy)boranyl]pentyl}-L-valinamide
FORMUL      0ZY    C19 H40 B1 N4 O6 1+

RESIDUE   0ZZ     69
CONECT      C2     3 C3   O1   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 C2   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      BR1    1 C5
CONECT      C1     3 C2   C6   CH3
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C1   C    H1   H2
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C8   CB   HA
CONECT      C8     3 CA   O2   N1
CONECT      O2     1 C8
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C8   CA1  H5
CONECT      CA1    4 N1   C9   CB1  HA1
CONECT      C9     4 CA1  O3   C11  H80
CONECT      O3     2 C9   H81
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C11    4 C9   S2   H11  H12
CONECT      S2     2 C11  C31
CONECT      C31    4 S2   C41  H31  H32
CONECT      C41    3 C31  C51  C91
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 C61  C81  H7
CONECT      C81    3 C71  C91  H8
CONECT      C91    3 C41  C81  H9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H5     1 N1
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD2    1 OD2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT      H7     1 C71
CONECT      H8     1 C81
CONECT      H9     1 C91
CONECT      H80    1 C9
CONECT      H81    1 O3
END   
HET    0ZZ             69
HETNAM     0ZZ 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-va
HETNAM   2 0ZZ lyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
FORMUL      0ZZ    C26 H33 Br1 N2 O6 S1

RESIDUE   100     28
CONECT      N1     3 N3   N2   HN1
CONECT      N3     2 N1   C3
CONECT      C3     3 N3   N4   C8
CONECT      N4     2 C3   N2
CONECT      N2     2 N1   N4
CONECT      C8     3 C3   C9   O1
CONECT      C9     3 C8   C11  H9
CONECT      O1     2 C8   HO1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C10  CL1
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C5   C7
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C12  C11
CONECT      C12    3 C7   N9   H12
CONECT      N9     3 C5   C12  HN9
CONECT      C11    3 C9   C7   O2
CONECT      O2     1 C11
CONECT      CL1    1 C2
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      HN9    1 N9
END   
HET    100             28
HETNAM     100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P
HETNAM   2 100 ROPENONE
FORMUL      100    C12 H8 Cl1 N5 O2

RESIDUE   101     36
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    101             36
HETNAM     101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      101    C10 H14 N5 O6 P1

RESIDUE   102     48
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    102             48
HETNAM     102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      102    C10 H16 N5 O13 P3 S1

RESIDUE   103     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    103             35
HETNAM     103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE
FORMUL      103    C10 H14 N5 O5 P1

RESIDUE   104     28
CONECT      N1     3 C2   H11  H12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    104             28
HETSYN     104 TRIENTINE
HETNAM     104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
FORMUL      104    C6 H18 N4

RESIDUE   105     32
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      N11    2 O10  C12
CONECT      O10    2 N11  C8
CONECT      C8     3 C7   O10  C9
CONECT      C12    3 C7   N11  C13
CONECT      C9     4 C8   H91  H92  H93
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    105             32
HETSYN     105 CLOXACILLIN DERIVATIVE
HETNAM     105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE
HETNAM   2 105 ] BORONIC ACID
FORMUL      105    C12 H12 B1 Cl1 N2 O4

RESIDUE   106     32
CONECT      N1     2 C2   C8
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   BR4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      N12    2 C3   N17
CONECT      BR4    1 C5
CONECT      N17    2 N12  C19
CONECT      C19    3 N17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      S27    4 C22  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 H301 H302
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    106             32
HETNAM     106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE
FORMUL      106    C14 H9 Br1 N4 O3 S1

RESIDUE   107     46
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C13
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   S10  H9
CONECT      S10    2 C9   C11
CONECT      C11    3 C7   S10  C12
CONECT      C12    3 C4   C11  C13
CONECT      C13    3 C2   C12  C14
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      S22    4 C19  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22  C31  H25
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 N25  N30  C32
CONECT      C32    3 C27  C31  H32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
END   
HET    107             46
HETNAM     107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-
HETNAM   2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE
FORMUL      107    C21 H15 N5 O3 S2

RESIDUE   108     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C4   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    108             32
HETNAM     108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 108 D
FORMUL      108    C11 H15 N3 O3

RESIDUE   109     32
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   N1   N2
CONECT      O1     2 C3   HO1
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     2 C8   HN2
CONECT      N      3 C7   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    109             32
HETNAM     109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETNAM   2 109 D
FORMUL      109    C11 H15 N3 O3

RESIDUE   10A     71
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     4 C10  C11  C12  C13
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    10A             71
HETNAM     10A DIDECYL-DIMETHYL-AMMONIUM
FORMUL      10A    C22 H48 N1 1+

RESIDUE   10B     45
CONECT      O14    1 S13
CONECT      S13    4 O14  O13  N12  C28
CONECT      O13    1 S13
CONECT      N12    3 S13  O15  C31
CONECT      O15    2 N12  C67
CONECT      C67    4 O15  C69  C68  H1
CONECT      C69    4 C67  H2   H3   H4
CONECT      C68    4 C67  H5   H6   H7
CONECT      C31    4 N12  C11  H8   H9
CONECT      C11    3 C31  O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  O7   H10
CONECT      O7     2 N2   H11
CONECT      C28    3 S13  C14  C29
CONECT      C14    3 C28  C17  H12
CONECT      C17    3 C14  C16  H13
CONECT      C16    3 C17  C15  C21
CONECT      C15    3 C16  C29  H14
CONECT      C29    3 C28  C15  H15
CONECT      C21    3 C16  C26  C30
CONECT      C26    3 C21  C25  H16
CONECT      C25    3 C26  C24  H17
CONECT      C24    3 C25  C23  H18
CONECT      C23    3 C24  C30  H19
CONECT      C30    3 C21  C23  H20
CONECT      H1     1 C67
CONECT      H2     1 C69
CONECT      H3     1 C69
CONECT      H4     1 C69
CONECT      H5     1 C68
CONECT      H6     1 C68
CONECT      H7     1 C68
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 N2
CONECT      H11    1 O7
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C15
CONECT      H15    1 C29
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C24
CONECT      H19    1 C23
CONECT      H20    1 C30
END   
HET    10B             45
HETSYN     10B N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-y
HETSYN   2 10B loxy)glycinamide
HETNAM     10B N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohyd
HETNAM   2 10B roxamic acid
FORMUL      10B    C17 H20 N2 O5 S1

RESIDUE   10C     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  H3T
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      O3P    1 P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H2'1    1 C2'
CONECT      H3T    1 O3'
END   
HET    10C             36
HETNAM     10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L
HETNAM   2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE
FORMUL      10C    C10 H14 N3 O8 P1

RESIDUE   10D     26
CONECT      O14    2 P10  H1
CONECT      P10    4 O14  O11  O15  O9
CONECT      O11    1 P10
CONECT      O15    2 P10  H2
CONECT      O9     2 P10  P8
CONECT      P8     4 O9   O12  O13  O7
CONECT      O12    1 P8
CONECT      O13    2 P8   H3
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H9   H10  H11
CONECT      C1     4 C3   F2   H12  H13
CONECT      F2     1 C1
CONECT      H1     1 O14
CONECT      H2     1 O15
CONECT      H3     1 O13
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    10D             26
HETNAM     10D (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosp
HETNAM   2 10D hate
FORMUL      10D    C5 H11 F1 O7 P2

RESIDUE   10E     28
CONECT      O13    1 P12
CONECT      P12    4 O13  O14  O15  O11
CONECT      O14    2 P12  H1
CONECT      O15    2 P12  H2
CONECT      O11    2 P12  P8
CONECT      P8     4 O11  O9   O10  O7
CONECT      O9     1 P8
CONECT      O10    2 P8   H3
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H7   H8   H9
CONECT      C1     4 C3   N2   H10  H11
CONECT      N2     3 C1   H12  H13
CONECT      H1     1 O14
CONECT      H2     1 O15
CONECT      H3     1 O10
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 N2
CONECT      H13    1 N2
END   
HET    10E             28
HETNAM     10E (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosph
HETNAM   2 10E ate
FORMUL      10E    C5 H13 N1 O7 P2

RESIDUE   10F     63
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     4 N1   NA2  N3   H2
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4A  H4
CONECT      O4     2 C4   HO4
CONECT      C4A    4 C4   N5   C8A  H4A
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    4 N1   C4A  N8   H8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   C14  C18
CONECT      C11    3 C12  C16  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C11  N    O
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      CT     3 CA   O2   O1
CONECT      O2     1 CT
CONECT      O1     2 CT   HO1
CONECT      C18    3 N10  O5   H18
CONECT      O5     1 C18
CONECT      O      1 C17
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H4A    1 C4A
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOE1    1 OE1
CONECT      HO1    1 O1
CONECT      H18    1 C18
END   
HET    10F             63
HETNAM     10F N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydrop
HETNAM   2 10F teridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-gl
HETNAM   3 10F utamic acid
FORMUL      10F    C20 H29 N7 O7

RESIDUE   10G     27
CONECT      O13    1 P12
CONECT      P12    4 O13  O14  O15  O11
CONECT      O14    2 P12  H1
CONECT      O15    2 P12  H2
CONECT      O11    2 P12  P8
CONECT      P8     4 O11  O9   O10  O7
CONECT      O9     2 P8   H3
CONECT      O10    1 P8
CONECT      O7     2 P8   C6
CONECT      C6     4 O7   C5   H4   H5
CONECT      C5     3 C6   C3   H6
CONECT      C3     3 C5   C4   C1
CONECT      C4     4 C3   H7   H8   H9
CONECT      C1     4 C3   S2   H10  H11
CONECT      S2     2 C1   H12
CONECT      H1     1 O14
CONECT      H2     1 O15
CONECT      H3     1 O9
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 S2
END   
HET    10G             27
HETNAM     10G (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen dipho
HETNAM   2 10G sphate
FORMUL      10G    C5 H12 O7 P2 S1

RESIDUE   10H     42
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAS    4 CAA  CAM  NAU  H4
CONECT      CAM    4 CAS  CAI  H5   H6
CONECT      CAI    4 CAM  CAJ  H7   H8
CONECT      CAJ    4 CAI  CAO  H9   H10
CONECT      CAO    4 CAJ  NAU  H11  H12
CONECT      NAU    3 CAS  CAO  SAV
CONECT      SAV    4 NAU  OAC  OAD  CAR
CONECT      OAC    1 SAV
CONECT      OAD    1 SAV
CONECT      CAR    3 SAV  CAH  CAG
CONECT      CAH    3 CAR  CAF  H13
CONECT      CAF    3 CAH  CAQ  H14
CONECT      CAG    3 CAR  CAE  H15
CONECT      CAE    3 CAG  CAQ  H16
CONECT      CAQ    3 CAF  CAE  NAT
CONECT      NAT    3 CAQ  CAN  CAP
CONECT      CAN    3 NAT  CAK  H17
CONECT      CAK    3 CAN  CAL  H18
CONECT      CAL    4 CAK  CAP  H19  H20
CONECT      CAP    3 NAT  CAL  OAB
CONECT      OAB    1 CAP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAS
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAG
CONECT      H16    1 CAE
CONECT      H17    1 CAN
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
END   
HET    10H             42
HETNAM     10H 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3
HETNAM   2 10H -dihydro-2H-pyrrol-2-one
FORMUL      10H    C16 H20 N2 O3 S1

RESIDUE   10J     54
CONECT      C1     4 C2   N6   C8   C9
CONECT      C2     4 C1   C5   C11  H1
CONECT      N3     3 C4   C5   C29
CONECT      C4     3 N3   N6   N21
CONECT      C5     3 C2   N3   O23
CONECT      N6     3 C1   C4   H22
CONECT      N7     3 C9   C10  C11
CONECT      C8     3 C1   C12  S14
CONECT      C9     4 C1   N7   H2   H3
CONECT      C10    3 N7   C17  O25
CONECT      C11    4 C2   N7   H4   H5
CONECT      C12    3 C8   C13  H6
CONECT      C13    3 C12  C15  C18
CONECT      S14    2 C8   C15
CONECT      C15    3 C13  S14  H7
CONECT      C16    3 C20  C22  C24
CONECT      C17    3 C10  C26  C31
CONECT      C18    3 C13  C22  C27
CONECT      N19    1 C20
CONECT      C20    2 C16  N19
CONECT      N21    2 C4   H8
CONECT      C22    3 C16  C18  H10
CONECT      O23    1 C5
CONECT      C24    3 C16  C28  H11
CONECT      O25    1 C10
CONECT      C26    3 C17  C30  H12
CONECT      C27    3 C18  C28  H13
CONECT      C28    3 C24  C27  H14
CONECT      C29    4 N3   H15  H16  H17
CONECT      C30    3 C26  C33  H18
CONECT      C31    3 C17  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C30  C32  H21
CONECT      H1     1 C2
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C15
CONECT      H8     1 N21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 N6
END   
HET    10J             54
HETNAM     10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxoocta
HETNAM   2 10J hydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}b
HETNAM   3 10J enzonitrile
FORMUL      10J    C25 H21 N5 O2 S1

RESIDUE   10K     40
CONECT      O      1 C12
CONECT      S      2 C1   C4
CONECT      C1     3 S    C2   H1
CONECT      N1     3 C12  C13  HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C13  HN2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C14
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 O    N1   C11
CONECT      C13    3 N1   N2   C15
CONECT      C14    3 N3   C15  C16
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN2    1 N2
END   
HET    10K             40
HETNAM     10K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)p
HETNAM   2 10K henyl]acetamide
FORMUL      10K    C18 H17 N3 O1 S1

RESIDUE   10L     17
CONECT      N3     3 C3  H31N H32N
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C1'
CONECT      C1'    3 C1   N1'  H1'
CONECT      N1'    2 C1'  N9
CONECT      N9     3 C2   N1'  H9
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H4     1 C4
CONECT      H9     1 N9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
END   
HET    10L             17
HETNAM     10L 1H-indazol-7-amine
FORMUL      10L    C7 H7 N3

RESIDUE   10M     75
CONECT      O10    2 C22 HO10
CONECT      C22    4 O10  C21  C11  H22
CONECT      C21    4 C22  O9   C14  H21
CONECT      O9     2 C21  HO9
CONECT      C14    4 C21  O3   C12  H14
CONECT      O3     2 C14  C15
CONECT      C15    4 O3   C20  O4   H15
CONECT      C20    4 C15  O8   C19  H20
CONECT      O8     2 C20  HO8
CONECT      C19    4 C20  O7   C18  H19
CONECT      O7     2 C19  HO7
CONECT      C18    4 C19  O6   C16  H18
CONECT      O6     2 C18  HO6
CONECT      C16    4 C18  C17  O4   H16
CONECT      C17    4 C16  O5   H17 H17A
CONECT      O5     2 C17  HO5
CONECT      O4     2 C15  C16
CONECT      C12    4 C14  C13  O1   H12
CONECT      C13    4 C12  O2   H13 H13A
CONECT      O2     2 C13  HO2
CONECT      O1     2 C12  C11
CONECT      C11    4 C22  O1   S    H11
CONECT      S      2 C11  C10
CONECT      C10    4 S    C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HO9    1 O9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      HO7    1 O7
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HO5    1 O5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    10M             75
HETSYN     10M (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,
HETSYN   2 10M 5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6
HETSYN   3 10M -hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-be
HETSYN   4 10M ta-D-thiomaltoside
HETNAM     10M decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyr
HETNAM   2 10M anoside
FORMUL      10M    C22 H42 O10 S1

RESIDUE   10N     51
CONECT      N1     2 C2   C20
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   N5   C19
CONECT      N5     3 C4   C6   H2
CONECT      C6     4 N5   C7   H3   H4
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   N11  H7
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  S14  C18
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    4 S14  H8   H9   H10
CONECT      C18    4 N13  H11  H12  H13
CONECT      C19    3 C4   C20  C23
CONECT      C20    3 N1   C19  N21
CONECT      N21    3 C20  C22  H14
CONECT      C22    3 N21  C23  C24
CONECT      C23    3 C19  C22  H15
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C24  C28  H20
CONECT      C30    2 C3   N31
CONECT      N31    1 C30
CONECT      H1     1 C2
CONECT      H2     1 N5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 N21
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
END   
HET    10N             51
HETNAM     10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)
HETNAM   2 10N amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
FORMUL      10N    C22 H20 N6 O2 S1

RESIDUE   10O     55
CONECT      C1     4 C2   N2   C5   C6
CONECT      C2     4 C1   C4   C7   H1
CONECT      N1     3 C3   C4   C15
CONECT      C3     3 N1   N2   N5
CONECT      C4     3 C2   N1   O1
CONECT      N2     3 C1   C3   H23
CONECT      C5     3 C1   C8   S1
CONECT      N3     3 C6   C7   C11
CONECT      C6     4 C1   N3   H2   H3
CONECT      C7     4 C2   N3   H4   H5
CONECT      C8     3 C5   C9   H6
CONECT      C9     3 C8   C10  C12
CONECT      S1     2 C5   C10
CONECT      C10    3 C9   S1   H7
CONECT      C11    3 N3   N6   C18
CONECT      N4     1 C13
CONECT      N5     2 C3   H8
CONECT      C12    3 C9   C14  C17
CONECT      C13    2 N4   C16
CONECT      O1     1 C4
CONECT      N6     2 C11  C20
CONECT      C14    3 C12  C16  H10
CONECT      C15    4 N1   H11  H12  H13
CONECT      C16    3 C13  C14  C21
CONECT      C17    3 C12  C19  H14
CONECT      C18    3 C11  C22  H15
CONECT      C19    3 C17  C21  H16
CONECT      C20    3 N6   C23  O2
CONECT      C21    3 C16  C19  H17
CONECT      C22    3 C18  C23  H18
CONECT      C23    3 C20  C22  H19
CONECT      O2     2 C20  C24
CONECT      C24    4 O2   H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N5
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 N2
END   
HET    10O             55
HETNAM     10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-
HETNAM   2 10O methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl
HETNAM   3 10O ]thiophen-3-yl}benzonitrile
FORMUL      10O    C24 H22 N6 O2 S1

RESIDUE   10P     54
CONECT      N22    3 C3  HN22 HN2A
CONECT      C3     4 N22  C4   C2   H3
CONECT      C4     3 C3   O24  N23
CONECT      O24    1 C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C5   C9
CONECT      C5     3 C1   C6   H5
CONECT      C9     3 C1   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N23    3 C4   C10  C16
CONECT      C10    4 N23  C11  C14  H10
CONECT      C11    3 C10  O25  N26
CONECT      O25    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N23  C15  H16 H16A
CONECT      C12    4 C13  N26  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N27  H17
CONECT      C18    4 N27  H18 H18A H18B
CONECT      C19    3 C20  N27  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  H21
CONECT      N26    3 C11  C12 HN26
CONECT      N27    3 C17  C18  C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN26    1 N26
END   
HET    10P             54
HETNAM     10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-pr
HETNAM   2 10P olinamide
FORMUL      10P    C21 H27 N4 O2 1+

RESIDUE   10Q     52
CONECT      C1     4 C2   N2   C5   C6
CONECT      C2     4 C1   C4   C7   H1
CONECT      N1     3 C3   C4   C17
CONECT      C3     3 N1   N2   N5
CONECT      C4     3 C2   N1   O1
CONECT      N2     3 C1   C3   H20
CONECT      C5     3 C1   C8   S1
CONECT      N3     3 C6   C7   C11
CONECT      C6     4 C1   N3   H2   H3
CONECT      C7     4 C2   N3   H4   H5
CONECT      C8     3 C5   C9   H6
CONECT      C9     3 C8   C10  C12
CONECT      S1     2 C5   C10
CONECT      C10    3 C9   S1   H7
CONECT      C11    3 N3   C13  N6
CONECT      N4     1 C14
CONECT      N5     2 C3   H8
CONECT      C12    3 C9   C16  C19
CONECT      C13    3 C11  C15  C24
CONECT      C14    2 N4   C18
CONECT      O1     1 C4
CONECT      C15    3 C13  C22  H10
CONECT      C16    3 C12  C18  H11
CONECT      C17    4 N1   H12  H13  H14
CONECT      C18    3 C14  C16  C23
CONECT      N6     2 C11  C20
CONECT      C19    3 C12  C21  H15
CONECT      C20    3 N6   C22  H16
CONECT      C21    3 C19  C23  H17
CONECT      C22    3 C15  C20  H18
CONECT      C23    3 C18  C21  H19
CONECT      C24    2 C13  N7
CONECT      N7     1 C24
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 N5
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 N2
END   
HET    10Q             52
HETNAM     10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-i
HETNAM   2 10Q mino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin
HETNAM   3 10Q -6-yl}pyridine-3-carbonitrile
FORMUL      10Q    C24 H19 N7 O1 S1

RESIDUE   10R     73
CONECT      O1     2 C9   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C23  C24
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C27  HO4
CONECT      C5     4 C4   C9   H5   H5A
CONECT      C6     4 C9   C10  H6   H6A
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 O1   C5   C6   C7
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 O2   C22  H23 H23A
CONECT      C24    4 O2   C25  H24 H24A
CONECT      C25    4 O3   C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 O4   C26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HB10    1 B10
CONECT      H25    1 C25
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT      H2A    1 C2
CONECT     H22A    1 C22
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H3A    1 C3
CONECT     H23A    1 C23
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H4A    1 C4
CONECT     H24A    1 C24
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H6A    1 C6
CONECT     H26A    1 C26
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT      H7A    1 C7
CONECT     H27A    1 C27
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HB1    1 B1
CONECT      HB2    1 B2
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    10R             73
HETNAM     10R 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr
HETNAM   2 10R oxyheptyl)-1,12-dicarba-closo-dodecaborane
FORMUL      10R    C17 H42 B10 O4

RESIDUE   10S     73
CONECT      O1     2 C9   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C23  C24
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C27  HO4
CONECT      C5     4 C4   C9   H5   H5A
CONECT      C6     4 C9   C10  H6   H6A
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 O1   C5   C6   C7
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 O2   C22  H23 H23A
CONECT      C24    4 O2   C25  H24 H24A
CONECT      C25    4 O3   C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 O4   C26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HB10    1 B10
CONECT      H25    1 C25
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT      H2A    1 C2
CONECT     H22A    1 C22
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H3A    1 C3
CONECT     H23A    1 C23
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H4A    1 C4
CONECT     H24A    1 C24
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H26    1 C26
CONECT      H6A    1 C6
CONECT     H26A    1 C26
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT      H7A    1 C7
CONECT     H27A    1 C27
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HB1    1 B1
CONECT      HB2    1 B2
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    10S             73
HETNAM     10S 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr
HETNAM   2 10S oxyheptyl)-1,12-dicarba-closo-dodecaborane
FORMUL      10S    C17 H42 B10 O4

RESIDUE   10T     47
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C5     3 C4   C17  N6
CONECT      C7     3 C8   C12  N6
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C13    3 O14  O15  C12
CONECT      C17    3 C5   C16  C18
CONECT      C20    3 C21  C26  C16
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C20  C25  H26
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      C12    3 C7   C13  C16
CONECT      C16    3 C17  C20  C12
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C26  C23  H25
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18 HN19 HN1A
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N6     2 C5   C7
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     HO15    1 O15
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    10T             47
HETSYN     10T TAK-986
HETNAM     10T 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methyl
HETNAM   2 10T propyl)pyridine-3-carboxic acid
FORMUL      10T    C19 H24 N2 O2

RESIDUE   10U     56
CONECT      C14    3 O32  C15  N1
CONECT      O32    1 C14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N1     3 C14  C2   C5
CONECT      C2     4 N1   C7   C3   H2
CONECT      C7     3 C2   O22  N23
CONECT      O22    1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C31  C27
CONECT      C31    3 C28  N49  N48
CONECT      N49    2 C31 HN49
CONECT      N48    3 C31 HN48 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN49    1 N49
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    10U             56
HETSYN     10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy
HETSYN   2 10U l]benzyl}pyrrolidine-2-carboxamide
HETNAM     10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et
HETNAM   2 10U hanoyl)pyrrolidine-2-carboxamide
FORMUL      10U    C20 H29 N5 O2

RESIDUE   10V     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   S1   C11
CONECT      S1     2 C9   C10
CONECT      C10    3 C7   S1   H6
CONECT      C11    4 C9   C12  N2   C15
CONECT      C12    4 C11  C13  C18  H7
CONECT      C13    3 C12  N1   O1
CONECT      N1     3 C13  C14  C16
CONECT      C14    3 N1   N2   N3
CONECT      N2     3 C11  C14  H23
CONECT      N3     2 C14  H8
CONECT      C15    4 C11  N5   H10  H11
CONECT      C16    4 N1   H12  H13  H14
CONECT      O1     1 C13
CONECT      C17    2 C3   N4
CONECT      N4     1 C17
CONECT      C18    4 C12  N5   H15  H16
CONECT      N5     3 C15  C18  C21
CONECT      C19    3 C20  C24  H17
CONECT      C20    3 C19  C21  O2
CONECT      C21    3 N5   C20  N6
CONECT      C23    3 C24  N6   H18
CONECT      C24    3 C19  C23  H19
CONECT      C25    4 O2   H20  H21  H22
CONECT      O2     2 C20  C25
CONECT      N6     2 C21  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 N3
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 N2
END   
HET    10V             55
HETNAM     10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3-
HETNAM   2 10V methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl
HETNAM   3 10V ]thiophen-3-yl}benzonitrile
FORMUL      10V    C24 H22 N6 O2 S1

RESIDUE   10W     52
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C5   H21
CONECT      N3     2 C2   H1
CONECT      C3     4 N1   H3   H4   H5
CONECT      O1     1 C1
CONECT      C4     4 C1   C5   C7   H6
CONECT      C5     4 N2   C4   C6   C8
CONECT      C6     4 C5   N4   H7   H8
CONECT      N4     3 C6   C7   C19
CONECT      C7     4 C4   N4   H9   H10
CONECT      C8     3 C5   C9   S1
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  S1   C12
CONECT      S1     2 C8   C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    2 C14  N5
CONECT      N5     1 C18
CONECT      F1     1 C15
CONECT      C19    3 N4   C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  H20
CONECT      H1     1 N3
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 N2
END   
HET    10W             52
HETNAM     10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-ph
HETNAM   2 10W enyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophe
HETNAM   3 10W n-2-yl}benzonitrile
FORMUL      10W    C24 H20 F1 N5 O1 S1

RESIDUE   10X     51
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAD  H4   H5
CONECT      CAD    3 CAH  CAF  H6
CONECT      CAF    3 CAD  CAO  H7
CONECT      CAO    4 CAF  CAT  H8   H9
CONECT      CAT    4 CAO  OAR  CAU  H10
CONECT      OAR    2 CAT  CAU
CONECT      CAU    4 CAT  OAR  CAP  H11
CONECT      CAP    4 CAU  CAG  H12  H13
CONECT      CAG    3 CAP  CAE  H14
CONECT      CAE    3 CAG  CAI  H15
CONECT      CAI    4 CAE  CAJ  H16  H17
CONECT      CAJ    4 CAI  CAK  H18  H19
CONECT      CAK    4 CAJ  CAL  H20  H21
CONECT      CAL    4 CAK  CAM  H22  H23
CONECT      CAM    4 CAL  CAN  H24  H25
CONECT      CAN    4 CAM  CAQ  H26  H27
CONECT      CAQ    4 CAN  CAS  H28  H29
CONECT      CAS    3 CAQ  OAC  OAB
CONECT      OAC    1 CAS
CONECT      OAB    2 CAS  H30
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAO
CONECT      H9     1 CAO
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAI
CONECT      H17    1 CAI
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAL
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAQ
CONECT      H29    1 CAQ
CONECT      H30    1 OAB
END   
HET    10X             51
HETNAM     10X (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und
HETNAM   2 10X ec-9-enoic acid
FORMUL      10X    C18 H30 O3

RESIDUE   10Y     51
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  O3   C13  H20
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H21
CONECT      C14    4 C13  C15  H22  H23
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  C17  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C17  H28  H29  H30
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C18
END   
HET    10Y             51
HETNAM     10Y (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und
HETNAM   2 10Y ec-9-enoic acid
FORMUL      10Y    C18 H30 O3

RESIDUE   10Z     52
CONECT      C29    4 O28  H1   H2   H3
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26  H4   H5
CONECT      C26    4 C27  N25  H6   H7
CONECT      N25    3 C26  C24  H8
CONECT      C24    4 N25  C18  H10  H11
CONECT      C18    3 C24  C20  C19
CONECT      C20    3 C18  C22  H12
CONECT      C22    3 C20  C23  H13
CONECT      C23    3 C22  C21  N17
CONECT      C21    3 C23  C19  H14
CONECT      C19    3 C18  C21  H15
CONECT      N17    3 C23  C8   H16
CONECT      C8     3 N17  N10  N7
CONECT      N10    2 C8   C12
CONECT      C12    3 N10  C14  C11
CONECT      C14    3 C12  C13  H17
CONECT      C13    3 C14  C15  H18
CONECT      C15    3 C13  C16  C2
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  N7   H20
CONECT      N7     2 C8   C9
CONECT      C2     3 C15  C4   C1
CONECT      C4     3 C2   C6   H21
CONECT      C6     3 C4   N5   H22
CONECT      N5     2 C6   C3
CONECT      C3     3 N5   C1   H23
CONECT      C1     3 C2   C3   H24
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 N25
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C19
CONECT      H16    1 N17
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C16
CONECT      H20    1 C9
CONECT      H21    1 C4
CONECT      H22    1 C6
CONECT      H23    1 C3
CONECT      H24    1 C1
END   
HET    10Z             52
HETNAM     10Z N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-
HETNAM   2 10Z 4-yl)quinazolin-2-amine
FORMUL      10Z    C23 H23 N5 O1

RESIDUE   110     78
CONECT      N1     3 C1   C14  HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      O3     2 C10  C9
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C9     3 O3   O2   C3
CONECT      O2     1 C9
CONECT      C14    3 N1   O4   C15
CONECT      O4     1 C14
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  N3   C19
CONECT      N3     3 C18  C15  C20
CONECT      C15    3 C14  N3   C16
CONECT      C16    3 C17  C15  H16
CONECT      C21    4 C20  N4  H211 H212
CONECT      C20    3 N3   C21  O5
CONECT      S1     4 O6   O7   C22  N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C24    3 C23  C29  H24
CONECT      C23    3 C24  C22  C26
CONECT      C22    4 S1   C23 H221 H222
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O5     1 C20
CONECT      C19    4 C18  N4  H191 H192
CONECT      N4     3 C21  S1   C19
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C2     4 C1   C4   C8   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   C7   H6
CONECT      N2     3 C6  HD21 HD22
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   H81  H82
CONECT      C3     4 C1   C9   O1   H3
CONECT      O1     2 C3   HO1
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HD21    1 N2
CONECT     HD22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    110             78
HETSYN     110 BCH-10556
HETNAM     110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH
HETNAM   2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6
HETNAM   3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER
FORMUL      110    C28 H38 N4 O7 S1

RESIDUE   111     53
CONECT      O5     1 S2
CONECT      S2     4 O5   O4   C13  N2
CONECT      O4     1 S2
CONECT      C13    4 S2  H131 H132 H133
CONECT      N2     3 S2   C17  HN2
CONECT      C17    4 N2   C11  C9   H17
CONECT      C11    4 C17  N1  H111 H112
CONECT      C9     4 C17  C8   H91  H92
CONECT      C8     4 C9   C20  N1   H8
CONECT      C20    3 C8   OB   NA
CONECT      OB     1 C20
CONECT      NA     3 C20  OA   HNA
CONECT      OA     2 NA   HOA
CONECT      N1     3 C11  C8   S1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C10  H71  H72
CONECT      C10    4 C7   C12 H101 H102
CONECT      C12    4 C10  C14 H121 H122
CONECT      C14    4 C12 H141 H142 H143
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    111             53
HETNAM     111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO
HETNAM   2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE
FORMUL      111    C16 H25 N3 O7 S2

RESIDUE   112     54
CONECT      NS     3 C2S HNS1 HNS2
CONECT      C2S    3 NS   O2S  C1S
CONECT      O2S    1 C2S
CONECT      C1S    4 C2S  S1G H1S1 H1S2
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    2 C1S  PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    1 PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    112             54
HETNAM     112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE
HETNAM   2 112 TAMIDYL-DIESTER
FORMUL      112    C12 H19 N6 O13 P3 S1

RESIDUE   113     37
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   O16
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C12
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C4   C10  O31
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  O14  C26  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 C10  O14  O20  H15
CONECT      O16    2 C6   H16
CONECT      O17    2 C1   H17
CONECT      C18    3 C5   O19  O30
CONECT      O19    2 C18  H19
CONECT      O20    2 C15  C22
CONECT      C22    4 O20 H221 H222 H223
CONECT      C26    4 C13 H261 H262 H263
CONECT      O30    1 C18
CONECT      O31    1 C11
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H17    1 O17
CONECT      H19    1 O19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    113             37
HETNAM     113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H
HETNAM   2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID
FORMUL      113    C15 H14 O8

RESIDUE   114     65
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   HO5
CONECT      O14    2 C14  C18
CONECT      O18    1 C18
CONECT      C1     3 O1A  O1B  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  C9A  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 O14  C15  C13  H14
CONECT      C13    4 C8   C12  C14  H13
CONECT      C9A    4 C9  H9A1 H9A2 H9A3
CONECT      C18    3 O14  O18  C19
CONECT      C19    4 C18  C20  C22  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    114             65
HETSYN     114 MEVASTATIN
HETNAM     114 COMPACTIN
FORMUL      114    C23 H36 O6

RESIDUE   115     58
CONECT      C10    3 C15  C11  C8
CONECT      C15    3 C10  C14  N1
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C8     3 C10  C9   C81
CONECT      C9     3 C8   N1   C7
CONECT      N1     3 C15  C9   C91
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C9   C6   H71  H72
CONECT      C91    4 N1   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    115             58
HETSYN     115 FLUVASTATIN
HETNAM     115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-D
HETNAM   2 115 IHYDROXY-HEPTANOIC ACID
FORMUL      115    C24 H28 F1 N1 O4

RESIDUE   116     69
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C13
CONECT      C13    4 O13  C11 H131 H132
CONECT      C15    4 C17  C16  C12  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      C8     3 C10  C11  C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N1   C91
CONECT      N1     2 C9   C12
CONECT      C12    3 C15  N1   C11
CONECT      C11    3 C13  C8   C12
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H1A
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1A    1 O1A
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    116             69
HETSYN     116 CERIVASTATIN
HETNAM     116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-
HETNAM   2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      116    C26 H36 F1 N1 O5

RESIDUE   117     76
CONECT      C17    3 C12  C16  H17
CONECT      C12    3 C17  C13  C10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C82  C86  C8
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      C8     3 C81  N1   C10
CONECT      C19    3 C20  C24  N2
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N1   H71  H72
CONECT      N1     3 C8   C7   C9
CONECT      C10    3 C12  C8   C11
CONECT      C11    3 C10  C18  C9
CONECT      C18    3 C11  N2   O18
CONECT      N2     3 C19  C18  HN2
CONECT      O18    1 C18
CONECT      C9     3 N1   C11  C91
CONECT      C91    4 C9   C93  C92  H91
CONECT      C93    4 C91 H931 H932 H933
CONECT      C92    4 C91 H921 H922 H923
CONECT      O5     2 C5   HO5
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C91
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      HO5    1 O5
END   
HET    117             76
HETSYN     117 ATORVASTATIN
HETNAM     117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR
HETNAM   2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID
FORMUL      117    C33 H35 F1 N2 O5

RESIDUE   118     45
CONECT      SB     4 C1A  C1C  C1D  C1B
CONECT      C1A    3 SB   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 SB   C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 SB   C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 SB   C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    118             45
HETNAM     118 TETRAPHENYLANTIMONIUM ION
FORMUL      118    C24 H20 Sb1 1+

RESIDUE   119     45
CONECT      P      4 C1A  C1C  C1D  C1B
CONECT      C1A    3 P    C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 P    C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 P    C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 P    C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    119             45
HETNAM     119 TETRAPHENYLPHOSPHONIUM ION
FORMUL      119    C24 H20 P1 1+

RESIDUE   11A     35
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    3 CAL  OAC  OAB
CONECT      OAC    2 CAM  HAC
CONECT      OAB    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 OAC
END   
HET    11A             35
HETNAM     11A UNDECANOIC ACID
FORMUL      11A    C11 H22 O2

RESIDUE   11B     66
CONECT      C39    3 C40  C38  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C38  H43
CONECT      C38    3 C39  C43  C35
CONECT      C35    4 C38  O34 H351 H352
CONECT      O34    2 C35  C32
CONECT      C32    3 O34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C25 HN31
CONECT      C25    4 N31  C26  P24  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      P24    4 C25  O36  O37  O23
CONECT      O36    1 P24
CONECT      O37    2 P24 HO37
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN31    1 N31
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
xxCONECT     HO37    1 O37
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    11B             66
HETNAM     11B (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY
HETNAM   2 11B DROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHA
HETNAM   3 11B NONAN-9-OIC ACID 6-OXIDE
FORMUL      11B    C23 H31 N4 O7 P1

RESIDUE   11C     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAF  HB   HBA
CONECT      OAB    2 CAI HOAB
CONECT      OAD    1 CAI
CONECT      CAF    4 CB   CAG  HAF HAFA
CONECT      CAG    4 CAF  CAI  HAG HAGA
CONECT      CAI    3 OAB  OAD  CAG
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HOXT    1 OXT
END   
HET    11C             22
HETSYN     11C D-2-aminoadipate
HETNAM     11C (2R)-2-aminohexanedioic acid
FORMUL      11C    C6 H11 N1 O4

RESIDUE   11D     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   S14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      N11    3 C7   C12  C13
CONECT      C12    4 N11  H12 H12A H12B
CONECT      C13    4 N11  H13 H13A H13B
CONECT      S14    4 C4   O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28 HO30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO30    1 O30
END   
HET    11D             64
HETSYN     11D 11-(Dansylamino)undecanoic acid
HETNAM     11D 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)u
HETNAM   2 11D ndecanoic acid
FORMUL      11D    C23 H34 N2 O4 S1

RESIDUE   11E     26
CONECT      O3     2 C9   H1
CONECT      C9     3 O3   O2   C8
CONECT      O2     1 C9
CONECT      C8     4 C9   N1   H2   H3
CONECT      N1     3 C8   C7   H4
CONECT      C7     3 N1   O1   C3
CONECT      O1     1 C7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   S1   C6
CONECT      S1     2 C5   C10
CONECT      C6     3 C5   C1   N2
CONECT      C1     3 C2   C6   H7
CONECT      N2     2 C6   C10
CONECT      C10    3 S1   N2   N3
CONECT      N3     3 C10  H8   H9
CONECT      H1     1 O3
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C1
CONECT      H8     1 N3
CONECT      H9     1 N3
END   
HET    11E             26
HETNAM     11E N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
FORMUL      11E    C10 H9 N3 O3 S1

RESIDUE   11F     49
CONECT      C1K    3 C1I  C1V  H1K
CONECT      C1I    3 C1K  C1H  H1I
CONECT      C1H    3 C1I  C1J  H1H
CONECT      C1J    3 C1H  C1L  H1J
CONECT      C1L    3 C1J  C1V  H1L
CONECT      C1V    3 C1K  C1L  C1Z
CONECT      C1Z    3 C1V  C1Y  C1N
CONECT      C1Y    3 C1Z  C1O  O1R
CONECT      C1O    3 C1Y  C1W  H1O
CONECT      O1R    2 C1Y  C1A
CONECT      C1A    4 O1R  H1A H1AA H1AB
CONECT      C1N    3 C1Z  C1M  H1N
CONECT      C1M    3 C1N  C1W  H1M
CONECT      C1W    3 C1O  C1M  C2A
CONECT      C2A    4 C1W  C1C  C1G  H2A
CONECT      C1C    4 C2A  H1C H1CA H1CB
CONECT      C1G    2 C2A  C1F
CONECT      C1F    2 C1G  C5
CONECT      C5     3 C1F  C6   C4
CONECT      C6     3 C5   C1B  N1
CONECT      C1B    4 C6   H1B H1BA H1BB
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N1D  N3
CONECT      N1D    3 C2  HN1D HN1A
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N1E
CONECT      N1E    3 C4  HN1E HN1B
CONECT      H1K    1 C1K
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1J    1 C1J
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1N    1 C1N
CONECT      H1M    1 C1M
CONECT      H2A    1 C2A
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HN1D    1 N1D
CONECT     HN1A    1 N1D
CONECT     HN1E    1 N1E
CONECT     HN1B    1 N1E
END   
HET    11F             49
HETSYN     11F 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]
HETSYN   2 11F -6-methylpyrimidine
HETNAM     11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth
HETNAM   2 11F ylpyrimidine-2,4-diamine
FORMUL      11F    C22 H22 N4 O1

RESIDUE   11G     39
CONECT      O18    1 C8
CONECT      C8     3 O18  N7   C9
CONECT      N7     3 C8   C19  C2
CONECT      C19    4 N7   H1   H2   H3
CONECT      C2     3 N7   C3   C1
CONECT      C9     4 C8   C16  N10  H4
CONECT      C16    4 C9   C17  H5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      N10    3 C9   C11  C3
CONECT      C11    4 N10  C15  C12  H10
CONECT      C15    4 C11  C14  H11  H12
CONECT      C14    4 C15  C13  H13  H14
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C3     3 C2   N10  N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H19
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H20
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C9
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C5
CONECT      H20    1 C1
END   
HET    11G             39
HETNAM     11G (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin
HETNAM   2 11G -6(5H)-one
FORMUL      11G    C14 H20 N4 O1

RESIDUE   11H     32
CONECT      O01    1 S02
CONECT      S02    4 O01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    2 S02  H7
CONECT      C05    3 S02  C06  C24
CONECT      C06    3 C05  C07  H1
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  C23
CONECT      C09    3 C08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  C21
CONECT      C13    3 C12  C14  H3
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  S17
CONECT      C16    3 C11  C15  H5
CONECT      S17    4 C15  O18  O19  O20
CONECT      O18    1 S17
CONECT      O19    2 S17  H8
CONECT      O20    1 S17
CONECT      C21    3 C12  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C08  C21  C24
CONECT      C24    3 C05  C23  H6
CONECT      H1     1 C06
CONECT      H2     1 C07
CONECT      H3     1 C13
CONECT      H4     1 C14
CONECT      H5     1 C16
CONECT      H6     1 C24
CONECT      H7     1 O04
CONECT      H8     1 O19
END   
HET    11H             32
HETNAM     11H 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
FORMUL      11H    C14 H8 O8 S2

RESIDUE   11J     36
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    11J             36
HETNAM     11J N-biphenyl-3-yl-2-iodobenzamide
FORMUL      11J    C19 H14 I1 N1 O1

RESIDUE   11K     52
CONECT      N1     3 N2   CAX  HN1
CONECT      N2     2 N1   CAW
CONECT      N3     3 CAT  CAW  HN3
CONECT      N4     3 CAL  CAM  CAN
CONECT      OAA    1 CAT
CONECT      CAB    3 CAD  CAU  HAB
CONECT      CAC    3 CAE  CAU  HAC
CONECT      CAD    3 CAB  CAV  HAD
CONECT      CAE    3 CAC  CAV  HAE
CONECT      CAF    3 CAW  CAX  HAF
CONECT      CAG    4 CAH  CAL  HAG HAGA
CONECT      CAH    4 CAG  CAM  HAH HAHA
CONECT      CAI    4 CAN  OAS  HAI HAIA
CONECT      CAJ    4 CAK  CAY  HAJ HAJA
CONECT      CAK    4 CAJ  CAY  HAK HAKA
CONECT      CAL    4 N4   CAG  HAL HALA
CONECT      CAM    4 N4   CAH  HAM HAMA
CONECT      CAN    4 N4   CAI  HAN HANA
CONECT      CAO    4 CAT  CAU  HAO HAOA
CONECT      OAS    2 CAI  CAV
CONECT      CAT    3 N3   OAA  CAO
CONECT      CAU    3 CAB  CAC  CAO
CONECT      CAV    3 CAD  CAE  OAS
CONECT      CAW    3 N2   N3   CAF
CONECT      CAX    3 N1   CAF  CAY
CONECT      CAY    4 CAJ  CAK  CAX  HAY
CONECT      HN3    1 N3
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAY    1 CAY
CONECT      HN1    1 N1
END   
HET    11K             52
HETNAM     11K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1-
HETNAM   2 11K ylethoxy)phenyl]acetamide
FORMUL      11K    C20 H26 N4 O2

RESIDUE   11M     53
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C30
CONECT      C8     4 C15  O13  H8   H8A
CONECT      C10    4 C15  C11  H10 H10A
CONECT      C13    4 N22  C14  H13 H13A
CONECT      C15    4 C8   C10  C2   C14
CONECT      C17    3 N22  O61  C39
CONECT      C22    3 C42  S44  S59
CONECT      C24    3 C42  C25  H24
CONECT      C26    3 C25  C27  H26
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C15  C1   C3
CONECT      C3     3 C4   C2   O13
CONECT      O13    2 C8   C3
CONECT      C11    4 C10  N22  H11 H11A
CONECT      N22    3 C13  C17  C11
CONECT      C14    4 C13  C15  H14 H14A
CONECT      O61    1 C17
CONECT      C30    4 C6   N64  H30 H30A
CONECT      N64    3 C30 HN64 HN6A
CONECT      C39    3 C17  C41  S44
CONECT      C41    3 C39  C42  C27
CONECT      C42    3 C22  C24  C41
CONECT      S44    2 C22  C39
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C26  C41  H27
CONECT      S59    2 C22  C29
CONECT      C29    4 S59  H29 H29A H29B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    11M             53
HETNAM     11M 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbony
HETNAM   2 11M l}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
FORMUL      11M    C23 H24 N2 O2 S2

RESIDUE   11N     50
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C8   C10  C3   C14
CONECT      C8     4 C7   O15  H8   H8A
CONECT      C10    4 C7   C11  H10 H10A
CONECT      C13    4 N22  C14  H13 H13A
CONECT      C15    4 C5   N33  H15 H15A
CONECT      C17    3 N22  O37  C19
CONECT      C20    3 C19  C41  H20
CONECT      C22    3 C41  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C41  C25  H26
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   O15
CONECT      C3     3 C4   C7   C2
CONECT      O15    2 C8   C2
CONECT      C11    4 C10  N22  H11 H11A
CONECT      N22    3 C13  C17  C11
CONECT      C14    4 C7   C13  H14 H14A
CONECT      N33    3 C15 HN33 HN3A
CONECT      O37    1 C17
CONECT      C19    3 C17  C20  H19
CONECT      C41    3 C20  C22  C26
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    11N             50
HETNAM     11N 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperid
HETNAM   2 11N in]-5-yl]methanamine
FORMUL      11N    C22 H24 N2 O2

RESIDUE   11O     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    4 C10  C12  O21 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H2O1
CONECT      O21    2 C11 H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H2O1    1 O20
CONECT     H211    1 O21
END   
HET    11O             54
HETNAM     11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID
FORMUL      11O    C18 H32 O4

RESIDUE   11P     32
CONECT      O5     2 P4   HO5
CONECT      O6     1 P4
CONECT      O7     2 P4   HO7
CONECT      O8     2 P1   HO8
CONECT      P4     4 O5   O6   O7   C1
CONECT      C1     4 P4   O2   P1   C3
CONECT      O2     2 C1   HO2
CONECT      P1     4 O8   C1   O10  O9
CONECT      O10    1 P1
CONECT      O9     2 P1   HO9
CONECT      C3     4 C1   C16  C27  H3
CONECT      C16    4 C3   C17 H161 H162
CONECT      C17    4 C16  C23 H171 H172
CONECT      C23    3 C17  C26  C27
CONECT      C26    3 C23  C29  H26
CONECT      C29    3 C26  N25  H29
CONECT      N25    2 C29  C28
CONECT      C28    3 N25  C27  H28
CONECT      C27    3 C3   C23  C28
xxCONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      HO2    1 O2
xxCONECT      HO9    1 O9
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    11P             32
HETNAM     11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)
HETNAM   2 11P methylene]bis(phosphonic acid)
FORMUL      11P    C9 H13 N1 O7 P2

RESIDUE   11Q     36
CONECT      N      3 CA   CX   CD
CONECT      CA     4 N    C    CB   H2
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG   H4   H5
CONECT      O      1 C
CONECT      CX     4 N    C1   H6   H7
CONECT      C1     4 CX   C6   C2   H8
CONECT      C6     4 C1   C5   H9   H10
CONECT      C5     4 C6   C4   H11  H12
CONECT      C4     4 C5   C3   H13  H14
CONECT      C3     4 C4   C2   H15  H16
CONECT      C2     4 C1   C3   H17  H18
CONECT      CD     4 N    CG   H19  H20
CONECT      CG     4 CB   CD   H21  H22
CONECT      H2     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CX
CONECT      H7     1 CX
CONECT      H8     1 C1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 CD
CONECT      H20    1 CD
CONECT      H21    1 CG
CONECT      H22    1 CG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    11Q             36
HETNAM     11Q 1-(cyclohexylmethyl)-L-proline
FORMUL      11Q    C12 H21 N1 O2

RESIDUE   11R    135
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CX6
CONECT      CX6    4 OL5  CX5 HX61 HX62
CONECT      CX5    4 CX6  CX4 HX51 HX52
CONECT      CX4    4 CX5  CX3 HX41 HX42
CONECT      CX3    4 CX4  CX2 HX31 HX32
CONECT      CX2    4 CX3  CL6 HX21 HX22
CONECT      CL6    4 CX2  CL5 HL61 HL62
CONECT      CL5    4 CL6  CL4 HL51 HL52
CONECT      CL4    4 CL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    4 CL2  CAL HL11 HL12
CONECT      CAL    3 CL1  CAK  CAM
CONECT      CAK    4 CAL  CAJ  CAB  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    4 NAA  CAM  HAN HAN1
CONECT      CAM    3 CAL  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    11R            135
HETSYN     11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~
HETSYN   3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     11R RUTHENIUM WIRE, 11 CARBON LINKER
FORMUL      11R    C51 H75 N7 O1 Ru1

RESIDUE   11S     16
CONECT      C8     3 C9   N7   H8
CONECT      C9     3 C8   C5   H9
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4  CL10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C1   C5   N7
CONECT     CL10    1 C3
CONECT      N7     3 C8   C6   HN7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
END   
HET    11S             16
HETNAM     11S 5-chloro-1H-indole
FORMUL      11S    C8 H6 Cl1 N1

RESIDUE   11U     59
CONECT      C14    3 O32  C15  N1
CONECT      O32    1 C14
CONECT      C15    4 C14  N5   H15 H15A
CONECT      N5     3 C15  C16  H20
CONECT      C16    4 N5   C21  C17  H21
CONECT      C21    4 C16  C20 H301  H31
CONECT      C20    4 C21  C19  H28 H291
CONECT      C19    4 C20  C18 H261 H271
CONECT      C18    4 C19  C17 H241  H25
CONECT      C17    4 C16  C18  H22  H23
CONECT      N1     3 C14  C2   C5
CONECT      C2     4 N1   C7   C3   H2
CONECT      C7     3 C2   O22  N23
CONECT      O22    1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C31  C29
CONECT      C31    3 C28  N49  N48
CONECT      N49    2 C31 HN49
CONECT      N48    3 C31 HN48 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 N5
CONECT      H21    1 C16
CONECT     H301    1 C21
CONECT      H31    1 C21
CONECT      H28    1 C20
CONECT     H291    1 C20
CONECT     H261    1 C19
CONECT     H271    1 C19
CONECT     H241    1 C18
CONECT      H25    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN49    1 N49
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    11U             59
HETSYN     11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl
HETSYN   2 11U ]benzyl}pyrrolidine-2-carboxamide
HETNAM     11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth
HETNAM   2 11U anoyl)pyrrolidine-2-carboxamide
FORMUL      11U    C21 H31 N5 O2

RESIDUE   11W     48
CONECT      CAK    3 CAI  CAX  H1
CONECT      CAI    3 CAK  CAH  H2
CONECT      CAH    3 CAI  CAJ  H3
CONECT      CAJ    3 CAH  CAL  H4
CONECT      CAL    3 CAJ  CAX  H5
CONECT      CAX    3 CAK  CAL  NAS
CONECT      NAS    2 CAX  NAT
CONECT      NAT    2 NAS  CAY
CONECT      CAY    3 NAT  CAP  CAO
CONECT      CAP    3 CAY  CAN  H6
CONECT      CAN    3 CAP  CAW  H7
CONECT      CAO    3 CAY  CAM  H8
CONECT      CAM    3 CAO  CAW  H9
CONECT      CAW    3 CAN  CAM  CAG
CONECT      CAG    3 CAW  CAF  H10
CONECT      CAF    3 CAG  CD1  H11
CONECT      CD1    4 CAF  CG   H12  H13
CONECT      CG     4 CD1  CD2  CB   H14
CONECT      CD2    3 CG   OAE  OAC
CONECT      OAE    1 CD2
CONECT      OAC    2 CD2  H15
CONECT      CB     4 CG   CA   H16  H17
CONECT      CA     4 CB   C    N    H18
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H19
CONECT      N      3 CA   H20  H21
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 CAJ
CONECT      H5     1 CAL
CONECT      H6     1 CAP
CONECT      H7     1 CAN
CONECT      H8     1 CAO
CONECT      H9     1 CAM
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CD1
CONECT      H13    1 CD1
CONECT      H14    1 CG
CONECT      H15    1 OAC
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CA
CONECT      H19    1 O
CONECT      H20    1 N
CONECT      H21    1 N
END   
HET    11W             48
HETSYN     11W trans-GluAzo
HETNAM     11W (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-
HETNAM   2 11W 1-yl]-L-glutamic acid
FORMUL      11W    C20 H21 N3 O4

RESIDUE   11X     26
CONECT      N1     2 C2   C6
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C10  C14  N8
CONECT      C14    3 C9   C13  H14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C2     3 N1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   N8   H7   H7A
CONECT      C3     3 C2   C4   C7
CONECT      N8     3 C9   C7   HN8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
END   
HET    11X             26
HETSYN     11X PHENYL-PYRIDIN-3-YLMETHYL-AMINE
HETNAM     11X N-(pyridin-3-ylmethyl)aniline
FORMUL      11X    C12 H12 N2

RESIDUE   120     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  N5' HC4'
CONECT      N5'    3 C4'  C6' HN5'
CONECT      C6'    3 C1'  N5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HN5'    1 N5'
END   
HET    120             31
HETNAM     120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-
HETNAM   2 120 CARBOXAMIDINE
FORMUL      120    C13 H12 N5 O1 1+

RESIDUE   121     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    121             31
HETNAM     121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM
HETNAM   2 121 IDINE
FORMUL      121    C13 H12 N5 O1 1+

RESIDUE   122     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    122             32
HETNAM     122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      122    C14 H13 N4 O1 1+

RESIDUE   123     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  CM3
CONECT      CM3    4 O3' H3'1 H3'2 H3'3
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H3'1    1 CM3
CONECT     H3'2    1 CM3
CONECT     H3'3    1 CM3
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    123             36
HETNAM     123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB
HETNAM   2 123 OXAMIDINE
FORMUL      123    C15 H15 N4 O2 1+

RESIDUE   124     33
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    124             33
HETNAM     124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      124    C15 H14 N3 O1 1+

RESIDUE   125     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  FC' HB'1 HB'2
CONECT      FC'    1 CB'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    125             43
HETNAM     125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      125    C12 H18 F1 N2 O9 P1

RESIDUE   126     61
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  OF' HE'1 HE'2
CONECT      OF'    2 CE'  CG'
CONECT      CG'    4 OF'  CH' HG'1 HG'2
CONECT      CH'    4 CG'  OI' HH'1 HH'2
CONECT      OI'    2 CH'  CK'
CONECT      CK'    4 OI' HK'1 HK'2 HK'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HH'1    1 CH'
CONECT     HH'2    1 CH'
CONECT     HK'1    1 CK'
CONECT     HK'2    1 CK'
CONECT     HK'3    1 CK'
END   
HET    126             61
HETNAM     126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO
HETNAM   2 126 SPHATE
FORMUL      126    C17 H29 N2 O12 P1

RESIDUE   127     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  ND'
CONECT      ND'    3 OC' HD'1 HD'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    127             46
HETNAM     127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      127    C12 H20 N3 O10 P1

RESIDUE   128     63
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  C1F
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C1F
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1F    4 O3'  O2'  C2F  C6F
CONECT      C2F    3 C1F  C3F  N2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    4 C3F  C5F  N4F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  N6F
CONECT      N2F    3 C2F  O2F  O3F
CONECT      N4F    3 C4F  O4F  O5F
CONECT      N6F    3 C6F  O6F  O7F
CONECT      O2F    1 N2F
CONECT      O3F    1 N2F
CONECT      O4F    1 N4F
CONECT      O5F    1 N4F
CONECT      O6F    1 N6F
CONECT      O7F    1 N6F
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
END   
HET    128             63
HETNAM     128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE
HETNAM   2 128 NINE-TRIPHOSPHATE
FORMUL      128    C16 H17 N8 O19 P3

RESIDUE   129     18
CONECT      P      4 O1P  O2P  O3P  C4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     4 P    C3   H41  H42
CONECT      C3     4 C4   N2   H31  H32
CONECT      N2     3 C3   C1   O2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N2   HO2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    129             18
HETNAM     129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID
FORMUL      129    C3 H8 N1 O5 P1

RESIDUE   12A     58
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CC   HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   S2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S2     2 C2   C2M
CONECT      C2M    4 S2  H2M1 H2M2 H2M3
CONECT      CC     3 N6   OO   N
CONECT      OO     1 CC
CONECT      N      3 CC   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
END   
HET    12A             58
HETNAM     12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5'
HETNAM   2 12A -MONOPHOSPHATE
FORMUL      12A    C16 H23 N6 O11 P1 S1

RESIDUE   12B     20
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAB    3 CAA  CAF  NAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAJ    3 CAK  CAD  HAJ
CONECT      CAD    3 CAA  CAJ  CAI
CONECT      CAI    3 CAD  CAM  HAI
CONECT      CAM    3 CAI  CAH  HAM
CONECT      CAH    3 CAM  CAC  HAH
CONECT      CAC    3 CAA  CAH  CAG
CONECT      CAG    3 CAC  OAL  NAE
CONECT      OAL    1 CAG
CONECT      NAE    3 CAB  CAG  HAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAE    1 NAE
END   
HET    12B             20
HETNAM     12B BENZO[CD]INDOL-2(1H)-ONE
FORMUL      12B    C11 H7 N1 O1

RESIDUE   12C     52
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N3   N4
CONECT      C10    3 C1   C8   N2
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C18  C23  H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    3 N3   C13  C14
CONECT      C13    3 C12  N4   C17
CONECT      N4     2 C9   C13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      C18    4 C11  N5  H181 H182
CONECT      N5     3 C18  C19  C21
CONECT      C19    4 N5   C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C11  C20  C22  H23
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
END   
HET    12C             52
HETNAM     12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI
HETNAM   2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
FORMUL      12C    C23 H22 Cl1 N5 O1

RESIDUE   12D     58
CONECT      P1     4 O1   O2   O3   O6
CONECT      O1     2 P1   H14
CONECT      O2     1 P1
CONECT      O3     2 P1   H15
CONECT      P2     4 O4   O5   O6   O7
CONECT      O4     1 P2
CONECT      O5     2 P2   H16
CONECT      O6     2 P1   P2
CONECT      O7     2 P2   C1
CONECT      C1     4 O7   C2   H1   H2
CONECT      C2     4 C1   O8   C3   H3
CONECT      O8     2 C2   C5
CONECT      C3     4 C2   O9   C4   H4
CONECT      O9     2 C3   C11
CONECT      C4     4 C3   O10  C5   H5
CONECT      O10    2 C4   C11
CONECT      C5     4 O8   C4   N1   H6
CONECT      N1     3 C5   C6   C10
CONECT      C6     3 N1   N2   H7
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C10
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8   H8   H9
CONECT      N4     2 C8   C9
CONECT      C9     3 N4   N5   H10
CONECT      N5     2 C9   C10
CONECT      C10    3 N1   C7   N5
CONECT      C11    4 O9   O10  C12  C16
CONECT      C12    4 C11  C13  N6   H11
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  N7
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  N8
CONECT      N6     3 C12  O11  O12
CONECT      N7     3 C14  O13  O14
CONECT      N8     3 C16  O15  O16
CONECT      O11    1 N6
CONECT      O12    1 N6
CONECT      O13    1 N7
CONECT      O14    1 N7
CONECT      O15    1 N8
CONECT      O16    1 N8
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C9
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C15
xxCONECT      H14    1 O1
xxCONECT      H15    1 O3
xxCONECT      H16    1 O5
END   
HET    12D             58
HETNAM     12D 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-
HETNAM   2 12D diyl]adenosine 5'-(trihydrogen diphosphate)
FORMUL      12D    C16 H16 N8 O16 P2

RESIDUE   12E     41
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      N4     2 C11  C12
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N4   C10  H11
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    12E             41
HETSYN     12E 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thio
HETSYN   2 12E semicarbazone
HETNAM     12E N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonoth
HETNAM   2 12E ioyl}-beta-D-glucopyranosylamine
FORMUL      12E    C13 H18 N4 O5 S1

RESIDUE   12F    120
CONECT      C01    3 C02  C06  C07
CONECT      O01    2 C07  CAO
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  O01  H07 H07A
CONECT      C1'    4 C2'  O4'  NBS  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PCR
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  CBL
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 O01  CAM  CAQ
CONECT      CAP    3 CAN  CAQ  HAP
CONECT      CAQ    3 CAO  CAP  FBR
CONECT      CAR    3 CAU  NBS  NBT
CONECT      CAS    3 NBT  NBU  HAS
CONECT      CAT    3 CAU  NBU  NBV
CONECT      CAU    3 CAR  CAT  NBW
CONECT      CAV    3 NBS  NBW  HAV
CONECT      CAW    4 CAX  OCK  HAW HAWA
CONECT      CAX    4 CAW  CAY  OCL  HAX
CONECT      CAY    4 CAX  CAZ  OCM  HAY
CONECT      CAZ    4 CAY  CBA  OCN  HAZ
CONECT      CBA    4 CAZ  NBX  HBA HBAA
CONECT      CBB    3 CBE  NBX  NBY
CONECT      CBC    3 NBY  NBZ  OCO
CONECT      CBD    3 CBE  NBZ  OCP
CONECT      CBE    4 CBB  CBD  CBL  NCA
CONECT      CBF    3 CBG  CBH  NBX
CONECT      CBG    3 CBF  CBI  NCA
CONECT      CBH    3 CBF  CBP  HBH
CONECT      CBI    3 CBG  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  CBP
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      CBL    4 CAM  CBE  CBM  HBL
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  NCA  OCQ HCBN
CONECT      CBO    4 CBP  HBO HBOA HBOB
CONECT      CBP    3 CBH  CBJ  CBO
CONECT      FBR    1 CAQ
CONECT      NBS    3 C1'  CAR  CAV
CONECT      NBT    2 CAR  CAS
CONECT      NBU    2 CAS  CAT
CONECT      NBV    3 CAT HNBV HNBA
CONECT      NBW    2 CAU  CAV
CONECT      NBX    3 CBA  CBB  CBF
CONECT      NBY    2 CBB  CBC
CONECT      NBZ    3 CBC  CBD HNBZ
CONECT      NCA    3 CBE  CBG  CBN
CONECT      OCF    2 PCR HOCF
CONECT      OCG    1 PCR
CONECT      OCH    2 PCR  PCS
CONECT      OCI    1 PCS
CONECT      OCJ    2 PCS HOCJ
CONECT      OCK    2 CAW  PCS
CONECT      OCL    2 CAX HOCL
CONECT      OCM    2 CAY HOCM
CONECT      OCN    2 CAZ HOCN
CONECT      OCO    1 CBC
CONECT      OCP    1 CBD
CONECT      OCQ    2 CBN HOCQ
CONECT      PCR    4 O5'  OCF  OCG  OCH
CONECT      PCS    4 OCH  OCI  OCJ  OCK
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT     HBOB    1 CBO
CONECT     HNBV    1 NBV
CONECT     HNBA    1 NBV
CONECT     HNBZ    1 NBZ
CONECT     HOCL    1 OCL
CONECT     HOCM    1 OCM
CONECT     HOCN    1 OCN
xxCONECT     HOCF    1 OCF
xxCONECT     HOCJ    1 OCJ
CONECT     HOCQ    1 OCQ
CONECT     HCBN    1 CBN
END   
HET    12F            120
HETSYN     12F [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETSYN   2 12F ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1-
HETSYN   3 12F HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOX
HETSYN   4 12F YPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]P
HETSYN   5 12F TERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIP
HETSYN   6 12F HOSPHATE
HETNAM     12F [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 12F etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3-
HETNAM   3 12F [2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl
HETNAM   4 12F -4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]
HETNAM   5 12F pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen di
HETNAM   6 12F phosphate
FORMUL      12F    C43 H48 F1 N9 O17 P2

RESIDUE   12H     39
CONECT      C1     4 C2   O13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O14  O15
CONECT      O13    2 C1   H13
CONECT      O14    1 C12
CONECT      O15    2 C12  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 O13
CONECT      H15    1 O15
END   
HET    12H             39
HETNAM     12H 12-HYDROXYDODECANOIC ACID
FORMUL      12H    C12 H24 O3

RESIDUE   12I     33
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N9   H2
CONECT      C3     3 N1   C4   C17
CONECT      N3     3 C8   C9   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C10  C11  C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C17  H7
CONECT      C8     3 N3   C4   N9
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 N4   C9  H101 H102
CONECT      C11    4 N4   C12 H111 H112
CONECT      C17    3 C3   C7   H17
CONECT      C12    4 N3   C11 H121 H122
CONECT      N9     2 C2   C8
CONECT      C13    4 N4  H131 H132 H133
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    12I             33
HETNAM     12I 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE
FORMUL      12I    C13 H16 N4

RESIDUE   12J     36
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      C1     3 I    C2   C6
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C10  C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O1   C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O2   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O2   C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    12J             36
HETSYN     12J 2-Iodo-N-(3-isopropoxyphenyl)benzamide
HETNAM     12J 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide
FORMUL      12J    C16 H16 I1 N1 O2

RESIDUE   12K     26
CONECT      C1     3 O2   N3   OXT
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H1
CONECT      C4     4 N3   C5   C6   C10
CONECT      C5     4 C4   H2   H3   H4
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C4   C9   H13  H14
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    12K             26
HETNAM     12K (1-methylcyclohexyl)carbamic acid
FORMUL      12K    C8 H15 N1 O2

RESIDUE   12L     24
CONECT      N19    3 C20  C21  H2
CONECT      C20    4 N19  C23  H26  H27
CONECT      C21    4 N19  C22  C27  H28
CONECT      C22    4 C21  C23  C24  H29
CONECT      C23    4 C20  C22  C24  H30
CONECT      C24    4 C22  C23  C25  C26
CONECT      C25    4 C24  H31  H32  H33
CONECT      C26    4 C24  H34  H35  H36
CONECT      C27    3 C21  O28  OXT
CONECT      O28    1 C27
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H2     1 N19
CONECT      OXT    2 C27  HXT
CONECT      HXT    1 OXT
END   
HET    12L             24
HETNAM     12L (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-car
HETNAM   2 12L boxylic acid
FORMUL      12L    C8 H13 N1 O2

RESIDUE   12M     22
CONECT      CAH    4 CAD HAH1 HAH2 HAH3
CONECT      CAD    4 CAH  CAA HAD1 HAD2
CONECT      CAA    3 CAD  CAC  CAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAI  CAB  HAE
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAF    4 CAB  OAJ HAF1 HAF2
CONECT      OAJ    2 CAF  HAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAJ    1 OAJ
END   
HET    12M             22
HETNAM     12M (2-ETHYLPHENYL)METHANOL
FORMUL      12M    C9 H12 O1

RESIDUE   12N     27
CONECT      N29    3 C30  H37  H2
CONECT      C30    4 N29  C31  C37  H38
CONECT      C31    4 C30  C32  H39  H40
CONECT      C32    4 C31  C33  C34  H41
CONECT      C33    4 C32  C35  H42  H43
CONECT      C34    4 C32  C35  H44  H45
CONECT      C35    4 C33  C34  H46  H47
CONECT      O36    2 C37  H48
CONECT      C37    4 C30  O36  C40  H49
CONECT      O38    1 C40
CONECT      C40    3 C37  O38  OXT
CONECT      H37    1 N29
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 O36
CONECT      H49    1 C37
CONECT      H2     1 N29
CONECT      OXT    2 C40  HXT
CONECT      HXT    1 OXT
END   
HET    12N             27
HETNAM     12N (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid
FORMUL      12N    C8 H15 N1 O3

RESIDUE   12P     87
CONECT      O37    2 C36  H37
CONECT      C36    4 O37  C35 H361 H362
CONECT      C35    4 C36  O34 H351 H352
CONECT      O34    2 C35  C33
CONECT      C33    4 O34  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 C30  O28 H291 H292
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  O25 H261 H262
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      H37    1 O37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    12P             87
HETSYN     12P POLYETHYLENE GLYCOL PEG400
HETNAM     12P DODECAETHYLENE GLYCOL
FORMUL      12P    C24 H50 O13

RESIDUE   12Q     21
CONECT      CAH    4 NAC HAH1 HAH2 HAH3
CONECT      NAC    3 CAH  CAA  CAG
CONECT      CAA    3 NAC  CAD  CAB
CONECT      CAD    3 CAA  CAI  HAD
CONECT      CAI    3 CAD  CAK  HAI
CONECT      CAK    3 CAI  CAF  HAK
CONECT      CAF    3 CAK  CAB  HAF
CONECT      CAB    3 CAA  CAF  CAE
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      CAJ    3 CAE  CAG  HAJ
CONECT      CAG    3 NAC  CAJ  OAL
CONECT      OAL    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
END   
HET    12Q             21
HETSYN     12Q 1-METHYL-2-QUINOLONE
HETNAM     12Q 1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      12Q    C10 H9 N1 O1

RESIDUE   12R     27
CONECT      C4     3 C5   N3   N11
CONECT      C14    3 C13  C15  H1
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N1   N7
CONECT      C10    3 C5   N9   H2
CONECT      C13    3 C14  N12  C18
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H3
CONECT      N7     3 C6   N9   H4
CONECT      N9     2 C10  N7
CONECT      N11    3 C4   N12  H5
CONECT      N12    3 C13  N11  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  H10
CONECT      H1     1 C14
CONECT      H2     1 C10
CONECT      H3     1 C2
CONECT      H4     1 N7
CONECT      H5     1 N11
CONECT      H6     1 N12
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C18
END   
HET    12R             27
HETNAM     12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine
FORMUL      12R    C11 H10 N6

RESIDUE   12S     63
CONECT      N26    3 C26  H1   H2
CONECT      C26    3 N26  C25  N21
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C25  C27  C23
CONECT      C27    4 C24  H4   H5   H6
CONECT      C23    3 C24  C22  H7
CONECT      N21    2 C26  C22
CONECT      C22    3 C23  N21  C28
CONECT      C28    4 C22  C29  H8   H9
CONECT      C29    4 C28  C5   H10  H11
CONECT      C5     3 C29  C4   C6
CONECT      C4     3 C5   C3   H12
CONECT      C6     3 C5   C1   H13
CONECT      C1     3 C6   C7   C2
CONECT      C7     4 C1   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   N10  H18  H19
CONECT      N10    3 C9   H20  H21
CONECT      C2     3 C1   C3   H23
CONECT      C3     3 C4   C2   C19
CONECT      C19    4 C3   C18  H24  H25
CONECT      C18    4 C19  C12  H26  H27
CONECT      C12    3 C18  C13  N11
CONECT      C13    3 C12  C14  H28
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  N16  C15
CONECT      N16    3 C16  H29  H30
CONECT      C15    3 C16  C14  H31
CONECT      C14    3 C13  C15  C17
CONECT      C17    4 C14  H32  H33  H34
CONECT      H1     1 N26
CONECT      H2     1 N26
CONECT      H3     1 C25
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C23
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C4
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N10
CONECT      H21    1 N10
CONECT      H23    1 C2
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C13
CONECT      H29    1 N16
CONECT      H30    1 N16
CONECT      H31    1 C15
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C17
END   
HET    12S             63
HETNAM     12S 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d
HETNAM   2 12S iyl}bis(4-methylpyridin-2-amine)
FORMUL      12S    C25 H33 N5

RESIDUE   12T     20
CONECT      NAA    3 CAK HNAA HNAB
CONECT      OAB    2 CAI HOAB
CONECT      OAC    1 CAJ
CONECT      OAD    1 CAI
CONECT      OAE    2 CAJ HOAE
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAI    3 OAB  OAD  CAL
CONECT      CAJ    3 OAC  OAE  CAM
CONECT      CAK    3 NAA  CAH  CAM
CONECT      CAL    3 CAF  CAH  CAI
CONECT      CAM    3 CAG  CAJ  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAB    1 OAB
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    12T             20
HETNAM     12T 2-aminobenzene-1,4-dicarboxylic acid
FORMUL      12T    C8 H7 N1 O4

RESIDUE   12U     62
CONECT      C14    3 O32  C5   N1
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C50  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C52  H46 H46A
CONECT      C52    4 C46  C51  H52 H52A
CONECT      C51    4 C52  C50  H51 H51A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C9   C27
CONECT      C9     3 C28  N10  N11
CONECT      N10    2 C9  HN10
CONECT      N11    3 C9  HN11 HN1A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    12U             62
HETSYN     12U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohepty
HETSYN   2 12U lamino)ethanoyl]pyrrolidine-2-carboxamide
HETNAM     12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolina
HETNAM   2 12U mide
FORMUL      12U    C22 H33 N5 O2

RESIDUE   12V     66
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1'  O1B  O2B  O3A
CONECT      C1'    4 O1'  C2'  S5'  H1'
CONECT      O1'    2 PB   C1'
CONECT      O1A    1 PA
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  S5'  C6'  H5'
CONECT      S5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      HN3    1 N3
END   
HET    12V             66
HETSYN     12V URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE
HETNAM     12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro
HETNAM   2 12V xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-
HETNAM   3 12V (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy
HETNAM   4 12V tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      12V    C17 H27 N3 O16 P2 S1

RESIDUE   12W     19
CONECT      C25    3 O26  O27  OXT
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C32  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C28  C31  H33  H34
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    12W             19
HETNAM     12W cyclopentyl hydrogen carbonate
FORMUL      12W    C6 H10 O3

RESIDUE   12X     56
CONECT      C10    3 O11  C12  OXT
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C12  C15  H2
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42 BR44
CONECT     BR44    1 C43
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H38  H39  H40
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H41
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H42
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H43
CONECT      C56    4 C55  H44  H45  H46
CONECT      C57    4 C55  H47  H48  H49
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C48
CONECT      H42    1 N52
CONECT      H43    1 C55
CONECT      H44    1 C56
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C57
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H2     1 N16
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
END   
HET    12X             56
HETNAM     12X (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)ami
HETNAM   2 12X no]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
FORMUL      12X    C22 H23 Br1 N4 O5 S1

RESIDUE   12Y     56
CONECT      C10    3 O11  C12  OXT
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C12  C15  H2
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42  H38
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H39  H40  H41
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H42
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H43
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H44
CONECT      C56    4 C55  H45  H46  H47
CONECT      C57    4 C55  H48  H49  H50
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C43
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C46
CONECT      H42    1 C48
CONECT      H43    1 N52
CONECT      H44    1 C55
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C56
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H50    1 C57
CONECT      OXT    2 C10  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N16
END   
HET    12Y             56
HETNAM     12Y (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-
HETNAM   2 12Y thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
FORMUL      12Y    C22 H24 N4 O5 S1

RESIDUE   12Z     39
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   N8
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   O9   C13
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   C18  HN8
CONECT      O9     1 C6
CONECT      C10    3 N11  C15  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C6   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C17  C21  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N8   C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    12Z             39
HETNAM     12Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-
HETNAM   2 12Z 3-yl)methanone
FORMUL      12Z    C15 H18 N4 O1 S1

RESIDUE   130     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    130             41
HETNAM     130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN
HETNAM   2 130 E
FORMUL      130    C20 H16 N4 O1

RESIDUE   132     43
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      C9     3 C5   C8   HC9
CONECT      C8     3 N3   C9   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  C5B  H4'
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C1B  C5B  H6'
CONECT      CL2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT      HO6    1 O6'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT      H5'    1 C5B
CONECT      H6'    1 C6B
END   
HET    132             43
HETNAM     132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX
HETNAM   2 132 AMIDINE
FORMUL      132    C21 H17 Cl1 N3 O1 1+

RESIDUE   133     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H101 H102
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H301 H302 H303
CONECT      C40    4 C20 H401 H402 H403
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    133             44
HETNAM     133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA
HETNAM   2 133 ZOLE-5-CARBOXAMIDINE
FORMUL      133    C18 H19 F1 N4 O2

RESIDUE   134     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC'2
CONECT      C3'    3 C2'  C4' HC'3
CONECT      C4'    3 C3'  C5' HC'4
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  CM   H1'
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B H3'1 H3'2
CONECT      C4B    4 C3B  C5B H4'1 H4'2
CONECT      C5B    4 C4B  C6B H5'1 H5'2
CONECT      C6B    4 O5'  C1B  C5B  H6'
CONECT      CM     4 C1B  HM1  HM2  HM3
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT     HC'2    1 C2'
CONECT     HC'3    1 C3'
CONECT     HC'4    1 C4'
CONECT     HO'6    1 O6'
CONECT      H1'    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H6'    1 C6B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    134             52
HETNAM     134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL
HETNAM   2 134 ]-1H-INDOLE-5-CARBOXAMIDINE
FORMUL      134    C22 H24 F1 N3 O2

RESIDUE   135     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    135             32
HETNAM     135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE
FORMUL      135    C14 H13 N3 O2

RESIDUE   136     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C21  C12
CONECT      C21    4 C11 H211 H212 H213
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  I13  C14
CONECT      I13    1 C13
CONECT      C14    3 C9   C13  O14
CONECT      O14    2 C14  H14
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H12    1 C12
CONECT      H14    1 O14
END   
HET    136             35
HETNAM     136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M
HETNAM   2 136 ETHYL-BENZAMIDE
FORMUL      136    C15 H13 Cl1 I1 N3 O2

RESIDUE   137     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 C2'  NH  H1'1 H1'2
CONECT      NH     3 C1'  C2   HNH
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 NH   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O71  O72
CONECT      O71    2 C7   HO7
CONECT      O72    1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HNH    1 NH
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O71
END   
HET    137             41
HETNAM     137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT
HETNAM   2 137 E
FORMUL      137    C12 H18 N1 O9 P1

RESIDUE   138     89
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     2 C4   HO4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 N1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C9   C5
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   OA2  CA1  C14
CONECT      OA2    2 C10  HA2
CONECT      CA1    4 C10  N18 HA11 HA12
CONECT      C5     3 C4A  C6   H5
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C17  C16
CONECT      C17    3 C11  O17  N
CONECT      O17    1 C17
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C10  C13  C15
CONECT      N      3 C17  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   HE1
CONECT      C24    4 O24  C23  C25  H24
CONECT      O24    2 C24  HO5
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23  HO3
CONECT      C22    4 C23  O26  N21  H22
CONECT      O26    2 C22  C25
CONECT      C25    4 C24  O26  C27  H25
CONECT      C27    4 C25  O28 H271 H272
CONECT      O28    2 C27  P29
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O20  C19
CONECT      O20    1 C20
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 CA1  C19  H18
CONECT      P29    4 O28  O30  O31  O32
CONECT      O30    2 P29  HO0
CONECT      O31    2 P29  HO1
CONECT      O32    1 P29
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HO4    1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA2    1 OA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      H24    1 C24
CONECT      HO5    1 O24
CONECT      H23    1 C23
CONECT      HO3    1 O23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H21    1 N21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
xxCONECT      HO0    1 O30
xxCONECT      HO1    1 O31
END   
HET    138             89
HETNAM     138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU
HETNAM   2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN
HETNAM   3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
FORMUL      138    C30 H37 N6 O15 P1

RESIDUE   139     67
CONECT      PA     4 O1A  O2A  O5D  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5D    4 O5D  C4D HA51 HA52
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  HD2
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D  HD3
CONECT      O5B    2 C5B  HB5
CONECT      C5B    4 O5B  C4B HU51 HU52
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N1U  H1B
CONECT      C2B    4 C1B  C3B HU21 HU22
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 PB   C3B
CONECT      N1U    3 C1B  C6U  C2U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C6U  C4U  H5U
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     HA51    1 C5D
CONECT     HA52    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      HD2    1 O2D
CONECT      H3D    1 C3D
CONECT      HD3    1 O3D
CONECT      HB5    1 O5B
CONECT     HU51    1 C5B
CONECT     HU52    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT     HU21    1 C2B
CONECT     HU22    1 C2B
CONECT      H3B    1 C3B
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
END   
HET    139             67
HETNAM     139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH
HETNAM   2 139  2'-DEOXYURIDINE
FORMUL      139    C19 H25 N7 O14 P2

RESIDUE   13A     33
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C8   H2
CONECT      C8     4 C2   O9   H81  H82
CONECT      O9     2 C8   HO9
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
END   
HET    13A             33
HETNAM     13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-
HETNAM   2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6
HETNAM   3 13A ]THIADIAZIN-4S-ONE
FORMUL      13A    C9 H12 N4 O7 S1

RESIDUE   13C     43
CONECT      C1     3 C2   O2   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N1  H171 H172
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      N1     3 C1   C17  H1
CONECT      O5     1 C9
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      HA     1 O4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    13C             43
HETNAM     13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2
HETNAM   2 13C -BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE
FORMUL      13C    C17 H20 Cl1 N1 O4

RESIDUE   13D     15
CONECT      CA     4 CB   NAA HAC1 HAC2
CONECT      CB     4 CA   CC  HBC1 HBC2
CONECT      CC     4 CB   ND  HCC1 HCC2
CONECT      ND     3 CC  HDN1 HDN2
CONECT      NAA    3 CA  HAA1 HAA2
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDN1    1 ND
CONECT     HDN2    1 ND
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    13D             15
HETNAM     13D 1,3-DIAMINOPROPANE
FORMUL      13D    C3 H10 N2

RESIDUE   13E     41
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C2   C9   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H7
CONECT      C5     3 C3   C7   H8
CONECT      C6     3 C4   C8   H9
CONECT      C7     3 C5   C8   H10
CONECT      C8     3 C6   C7   H11
CONECT      C9     4 C1   N2   H12  H13
CONECT      N2     3 C9   C10  H14
CONECT      C10    4 N2   C11  C    H16
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  SD   H19  H20
CONECT      SD     2 C12  C13
CONECT      C13    4 SD   H21  H22  H23
CONECT      C      3 C10  O    O1
CONECT      O      1 C
CONECT      O1     2 C    H24
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 O1
END   
HET    13E             41
HETNAM     13E N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
FORMUL      13E    C14 H22 N2 O2 S1

RESIDUE   13F     37
CONECT      C4     3 C5   C3   H1
CONECT      C14    4 C13  N    H2   H3
CONECT      C5     3 C4   C12  S
CONECT      C6     3 C11  C7   N2
CONECT      C11    3 C6   C10  H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C12    3 C5   C13  H9
CONECT      C13    3 C14  C12  C2
CONECT      N1     3 C1   C2   H10
CONECT      N2     3 C6   S    H11
CONECT      C3     3 C4   C2   H12
CONECT      O2     1 C1
CONECT      C1     3 N1   O2   N
CONECT      C2     3 C13  N1   C3
CONECT      N      3 C14  C1   C
CONECT      C      4 N    H13  H14  H15
CONECT      S      4 C5   N2   O    O1
CONECT      O      1 S
CONECT      O1     1 S
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C11
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C
END   
HET    13F             37
HETNAM     13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6
HETNAM   2 13F -sulfonamide
FORMUL      13F    C15 H15 N3 O3 S1

RESIDUE   13H     53
CONECT      C18    4 C17 H118 H218 H318
CONECT      C17    4 C18  C16 H117 H217
CONECT      C16    4 C17  C15 H116 H216
CONECT      C15    4 C16  C14 H115 H215
CONECT      C14    4 C15  C13 H114 H214
CONECT      C13    4 C14  O3   C12  H13
CONECT      O3     2 C13  H3
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7  H18C H28C
CONECT      C7     4 C8   C6  H17C H27C
CONECT      C6     4 C7   C5  H16C H26C
CONECT      C5     4 C6   C4  H15C H25C
CONECT      C4     4 C5   C3  H14C H24C
CONECT      C3     4 C4   C2  H13C H23C
CONECT      C2     4 C3   C1  H12C H22C
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H18C    1 C8
CONECT     H28C    1 C8
CONECT     H17C    1 C7
CONECT     H27C    1 C7
CONECT     H16C    1 C6
CONECT     H26C    1 C6
CONECT     H15C    1 C5
CONECT     H25C    1 C5
CONECT     H14C    1 C4
CONECT     H24C    1 C4
CONECT     H13C    1 C3
CONECT     H23C    1 C3
CONECT     H12C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 O1
END   
HET    13H             53
HETNAM     13H (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID
FORMUL      13H    C18 H32 O3

RESIDUE   13I     54
CONECT      C01    3 C02  C06  O28
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  O27
CONECT      C04    3 C03  C05  CL
CONECT      C05    3 C04  C06  C19
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  H09
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    3 C17  C19  O20
CONECT      C19    4 C05  C18 H191 H192
CONECT      O20    1 C18
CONECT      C21    4 C17  O22  O23  H21
CONECT      O22    2 C21  H22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      CL     1 C04
CONECT      O27    2 C03  H27
CONECT      O28    2 C01  H28
CONECT      H02    1 C02
CONECT      H28    1 O28
CONECT      H27    1 O27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H09    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    13I             54
HETNAM     13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,
HETNAM   2 13I 7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-
HETNAM   3 13I 10-CARBOXYLATE
FORMUL      13I    C20 H26 Cl1 N1 O6

RESIDUE   13J     71
CONECT      C4     3 C6   C13  H1
CONECT      C7     3 C5   C14  H2
CONECT      C6     3 C4   C14  H3
CONECT      C9     3 N30  N31  H4
CONECT      C13    3 C4   C5   C29
CONECT      C20    4 C21  C22  H5   H6
CONECT      C21    4 C20  C24  H7   H8
CONECT      C8     3 C11  C12  H9
CONECT      C18    3 C12  N36  O37
CONECT      C16    3 C10  N30  N33
CONECT      C19    3 C28  N34  O38
CONECT      C26    4 C29  H10  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C11  H14
CONECT      C3     3 C1   C12  H15
CONECT      C5     3 C7   C13  H16
CONECT      C10    3 C16  C15  C17
CONECT      C11    3 C8   C2   C15
CONECT      C12    3 C8   C18  C3
CONECT      C14    3 C7   C6   N36
CONECT      C15    3 C10  C11  N32
CONECT      C17    3 C10  N31  N35
CONECT      C22    4 C20  N34  H17  H18
CONECT      C23    4 C24  N34  H19  H20
CONECT      C24    4 C21  C23  N33  H21
CONECT      C25    4 C28  H22  H23  H24
CONECT      C27    4 C29  H25  H26  H27
CONECT      C28    4 C19  C25  H28  H29
CONECT      C29    4 C13  C26  C27  H30
CONECT      N30    2 C9   C16
CONECT      N31    2 C9   C17
CONECT      N32    2 C15  N33
CONECT      N33    3 C16  C24  N32
CONECT      N34    3 C19  C22  C23
CONECT      N35    3 C17  H31  H32
CONECT      N36    3 C18  C14  H33
CONECT      O37    1 C18
CONECT      O38    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C8
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 N35
CONECT      H32    1 N35
CONECT      H33    1 N36
END   
HET    13J             71
HETNAM     13J 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazo
HETNAM   2 13J lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza
HETNAM   3 13J mide
FORMUL      13J    C29 H33 N7 O2

RESIDUE   13K     53
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  N05
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C07  H04
CONECT      N05    2 C02  C06
CONECT      C06    3 N05  C07  H06
CONECT      C07    3 C04  C06  C08
CONECT      C08    3 C07  C09  N10
CONECT      C09    3 C08  C19  H09
CONECT      N10    2 C08  C11
CONECT      C11    3 N10  N12  N18
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 N12  C16  H17 H17A
CONECT      N18    2 C11  C19
CONECT      C19    3 C09  N18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C24    3 C21  C25  H24
CONECT      C25    3 C24  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      C28    3 C23  C25  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  H30 H30A H30B
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    13K             53
HETNAM     13K N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipy
HETNAM   2 13K rimidine-2',6-diamine
FORMUL      13K    C20 H23 N7 O3

RESIDUE   13L     71
CONECT      C4     3 C6   C13  H1
CONECT      C7     3 C5   C14  H2
CONECT      C6     3 C4   C14  H3
CONECT      C9     3 N30  N31  H4
CONECT      C13    3 C4   C5   C29
CONECT      C20    4 C21  C22  H5   H6
CONECT      C21    4 C20  C24  H7   H8
CONECT      C8     3 C11  C12  H9
CONECT      C18    3 C12  N36  O37
CONECT      C16    3 C10  N30  N33
CONECT      C19    3 C28  N34  O38
CONECT      C26    4 C29  H10  H11  H12
CONECT      C1     3 C2   C3   H13
CONECT      C2     3 C1   C11  H14
CONECT      C3     3 C1   C12  H15
CONECT      C5     3 C7   C13  H16
CONECT      C10    3 C16  C15  C17
CONECT      C11    3 C8   C2   C15
CONECT      C12    3 C8   C18  C3
CONECT      C14    3 C7   C6   N36
CONECT      C15    3 C10  C11  N32
CONECT      C17    3 C10  N31  N35
CONECT      C22    4 C20  N34  H17  H18
CONECT      C23    4 C24  N34  H19  H20
CONECT      C24    4 C21  C23  N33  H21
CONECT      C25    4 C28  H22  H23  H24
CONECT      C27    4 C29  H25  H26  H27
CONECT      C28    4 C19  C25  H28  H29
CONECT      C29    4 C13  C26  C27  H30
CONECT      N30    2 C9   C16
CONECT      N31    2 C9   C17
CONECT      N32    2 C15  N33
CONECT      N33    3 C16  C24  N32
CONECT      N34    3 C19  C22  C23
CONECT      N35    3 C17  H31  H32
CONECT      N36    3 C18  C14  H33
CONECT      O37    1 C18
CONECT      O38    1 C19
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C8
CONECT      H10    1 C26
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C5
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 N35
CONECT      H32    1 N35
CONECT      H33    1 N36
END   
HET    13L             71
HETNAM     13L 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazo
HETNAM   2 13L lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza
HETNAM   3 13L mide
FORMUL      13L    C29 H33 N7 O2

RESIDUE   13M     62
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C5   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C9   C12
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3   H12 H12A H12B
CONECT      C15    4 C8   N99  H15 H15A
CONECT      C17    3 C19  C87  C93
CONECT      C19    3 C17  C96  C98
CONECT      C22    3 C87  C99  H22
CONECT      C85    3 C86  C95  H85
CONECT      C86    3 C85  C88  H86
CONECT      C87    3 C17  C22  C97
CONECT      C88    3 C86  C89  H88
CONECT      C89    3 C88  C91  C96
CONECT      C91    3 C89  C92  H91
CONECT      C92    3 C91  C98  H92
CONECT      C93    3 C17  C94  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C85  C94  C96
CONECT      C96    3 C19  C89  C95
CONECT      C97    3 C87  N99  O99
CONECT      C98    3 C19  C92  C99
CONECT      C99    3 C22  C98  H99
CONECT      N99    3 C15  C97 HN99
CONECT      O99    1 C97
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H22    1 C22
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT      H88    1 C88
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H99    1 C99
CONECT     HN99    1 N99
END   
HET    13M             62
HETNAM     13M (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl}
HETNAM   2 13M benzyl)butanoic acid
FORMUL      13M    C30 H27 N1 O4

RESIDUE   13N     60
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CAJ    3 CAL  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CBC    3 CAL  CAM  CAT
CONECT      CAT    4 CBC  NAW HAT1 HAT2
CONECT      NAW    3 CAT  CAZ  HAW
CONECT      CAZ    3 NAW  OAC  CBG
CONECT      OAC    1 CAZ
CONECT      CBG    4 CAZ  CAS  CAX  HBG
CONECT      CAS    4 CBG  CAQ HAS1 HAS2
CONECT      CAQ    4 CAS  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAG HAO1 HAO2
CONECT      CAG    3 CAO  CAH  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAP    4 CAH  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NAV HAR1 HAR2
CONECT      NAV    3 CAR  CAY  HAV
CONECT      CAY    3 NAV  OAB  CBF
CONECT      OAB    1 CAY
CONECT      CBF    3 CAY  CBB  CBE
CONECT      CBB    3 CBF  OAE  CAN
CONECT      OAE    2 CBB  HAE
CONECT      CAN    3 CBB  CBA  HAN
CONECT      CBA    3 CAN  OAD  CBD
CONECT      OAD    2 CBA  HAD
CONECT      CBD    3 CBA  CL1  CBE
CONECT      CL1    1 CBD
CONECT      CBE    3 CBF  CBD  CAU
CONECT      CAU    4 CBE  CAX HAU1 HAU2
CONECT      CAX    3 CBG  CAU  OAA
CONECT      OAA    1 CAX
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAW    1 NAW
CONECT      HBG    1 CBG
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAV    1 NAV
CONECT      HAE    1 OAE
CONECT      HAN    1 CAN
CONECT      HAD    1 OAD
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
END   
HET    13N             60
HETNAM     13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-
HETNAM   2 13N 1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADEC
HETNAM   3 13N INE-10-CARBOXAMIDE
FORMUL      13N    C25 H27 Cl1 N2 O5

RESIDUE   13P     17
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    13P             17
HETNAM     13P 1,3-DIHYDROXYACETONEPHOSPHATE
FORMUL      13P    C3 H7 O6 P1

RESIDUE   13Q     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N1   C11  H5
CONECT      N1     3 C7   C8   C18
CONECT      O1     1 C8
CONECT      C8     3 N1   O1   C9
CONECT      O2     1 C23
CONECT      C9     4 C8   C10  C22  H6
CONECT      C10    4 C9   C11  H8   H7
CONECT      C11    4 C7   C10  C12  H9
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C17  H10
CONECT      C14    3 C12  C15  H11
CONECT      C15    3 C14  C16  CL2
CONECT      O3     2 C23  H23
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C13  C16  H13
CONECT      C18    4 N1   C19  H15  H14
CONECT      C19    4 C18  C20  C21  H16
CONECT      C20    4 C19  C21  H18  H17
CONECT      C21    4 C19  C20  H20  H19
CONECT      C22    4 C9   C23  H22  H21
CONECT      C23    3 O2   O3   C22
CONECT      CL1    1 C3
CONECT      CL2    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H23    1 O3
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H15    1 C18
CONECT      H14    1 C18
CONECT      H16    1 C19
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H20    1 C21
CONECT      H19    1 C21
CONECT      H22    1 C22
CONECT      H21    1 C22
END   
HET    13Q             52
HETNAM     13Q [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cy
HETNAM   2 13Q clopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
FORMUL      13Q    C23 H23 Cl2 N1 O3

RESIDUE   13R     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13R             54
HETNAM     13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13R    C18 H32 O4

RESIDUE   13S     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14  O21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C13  O22
CONECT      O22    2 O21 H221
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H221    1 O22
END   
HET    13S             54
HETNAM     13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
FORMUL      13S    C18 H32 O4

RESIDUE   13T     92
CONECT      O1     2 C1   C29
CONECT      O2     1 C1
CONECT      O3     2 C2   HO3
CONECT      O4     2 C3   C32
CONECT      O5     1 C5
CONECT      O6     2 C7   HO6
CONECT      O7     1 C11
CONECT      O9     1 C15
CONECT      O10    2 C17 HO10
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 O4   C2   C4   H3
CONECT      C4     4 C3   C5   C24  H4
CONECT      C5     3 O5   C4   C6
CONECT      C6     4 C5   C7   C25  H6
CONECT      C7     4 O6   C6   C8   H7
CONECT      C8     3 C7   C9   C26
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C27  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    3 O9   C14  C16
CONECT      C16    4 C15  C17  C29  H16
CONECT      C17    4 O10  C16  C18  H17
CONECT      C18    4 C17  C19  C30  O11
CONECT      C19    4 C18  C20  O11  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C6  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C10 H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    4 O1   C16 H291 H292
CONECT      C30    4 C18 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 O4  H321 H322 H323
CONECT      O11    2 C18  C19
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    13T             92
HETNAM     13T 13-DEOXYTEDANOLIDE
FORMUL      13T    C32 H50 O10

RESIDUE   13U     65
CONECT      C14    3 O32  C5   N1
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C42  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C46  C44  H45 H45A
CONECT      C44    4 C45  C43  H44 H44A
CONECT      C43    4 C44  C42  H43 H43A
CONECT      C42    4 C49  C43  H42 H42A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    13U             65
HETSYN     13U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctyl
HETSYN   2 13U amino)ethanoyl]pyrrolidine-2-carboxamide
HETNAM     13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinam
HETNAM   2 13U ide
FORMUL      13U    C23 H35 N5 O2

RESIDUE   13V     49
CONECT      N3     3 C15  H1   H2
CONECT      C15    3 N3   N2   N4
CONECT      N2     2 C15  C14
CONECT      N4     2 C15  C16
CONECT      C16    3 N4   C17  H3
CONECT      C17    3 C16  O2   C14
CONECT      O2     2 C17  C18
CONECT      C18    4 O2   C19  H4   H5
CONECT      C19    4 C18  O3   H6   H7
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   H8   H9   H10
CONECT      C14    3 N2   C17  C11
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  N1   H11
CONECT      N1     3 C10  C9   H12
CONECT      C12    3 C11  C9   C13
CONECT      C9     3 N1   C12  C8
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C8   C6   H14
CONECT      C13    3 C12  C6   H15
CONECT      C6     3 C7   C13  C5
CONECT      C5     2 C6   C4
CONECT      C4     2 C5   C1
CONECT      C1     4 C4   C3   C2   O1
CONECT      C3     4 C1   H16  H17  H18
CONECT      C2     4 C1   H19  H20  H21
CONECT      O1     2 C1   H22
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C10
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C13
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT      H22    1 O1
END   
HET    13V             49
HETNAM     13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-ind
HETNAM   2 13V ol-5-yl}-2-methylbut-3-yn-2-ol
FORMUL      13V    C20 H22 N4 O3

RESIDUE   13W     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   S1   C11
CONECT      S1     2 C9   C10
CONECT      C10    3 C7   S1   H6
CONECT      C11    4 C9   C12  N2   C15
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    3 C12  N1   O1
CONECT      N1     3 C13  C14  C16
CONECT      C14    3 N1   N2   N3
CONECT      N2     3 C11  C14  H17
CONECT      N3     2 C14  H9
CONECT      C15    4 C11  H11  H12  H13
CONECT      C16    4 N1   H14  H15  H16
CONECT      O1     1 C13
CONECT      C17    2 C3   N4
CONECT      N4     1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N3
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N2
END   
HET    13W             39
HETNAM     13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimi
HETNAM   2 13W din-4-yl]thiophen-3-yl}benzonitrile
FORMUL      13W    C17 H16 N4 O1 S1

RESIDUE   13X     15
CONECT      O9     2 C4   H1
CONECT      C4     3 O9   C3   C5
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   O8   C1
CONECT      O8     2 C2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   O7   C1
CONECT      O7     2 C6   H5
CONECT      C1     3 C2   C6   H6
CONECT      H1     1 O9
CONECT      H2     1 C3
CONECT      H3     1 O8
CONECT      H4     1 C5
CONECT      H5     1 O7
CONECT      H6     1 C1
END   
HET    13X             15
HETSYN     13X Phloroglucinol
HETNAM     13X benzene-1,3,5-triol
FORMUL      13X    C6 H6 O3

RESIDUE   13Y     69
CONECT      C2     3 CL1  C3   C7
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   O8
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   H4
CONECT      O8     2 C6   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  C37
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H7
CONECT      C15    4 C13  C16  N20  H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  C19  H11
CONECT      C18    4 C17  H12  H13  H14
CONECT      C19    4 C17  H15  H16  H17
CONECT      N20    3 C15  C22  C26
CONECT      C22    4 N20  C23  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    4 N20  C25  H26  H27
CONECT      N27    3 C25  C28  C34
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  C30  C36
CONECT      C30    3 C29  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C34  H29
CONECT      C34    3 N27  N32  O35
CONECT      O35    1 C34
CONECT      C36    4 C29  H30  H31  H32
CONECT      C37    3 C10  O38  O39
CONECT      O38    2 C37  H33
CONECT      O39    1 C37
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C28
CONECT      H29    1 N32
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 O38
END   
HET    13Y             69
HETNAM     13Y 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methy
HETNAM   2 13Y l-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-y
HETNAM   3 13Y l]butyl}benzoic acid
FORMUL      13Y    C28 H32 Cl1 N3 O5

RESIDUE   13Z     55
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   F1   H3
CONECT      C4     4 C3   N1   H4   H4A
CONECT      C5     3 C6   N1   O1
CONECT      C6     4 C5   N4   H6   H6A
CONECT      C7     4 C1   C8   O2   H7
CONECT      N1     3 C1   C4   C5
CONECT      N2     2 N3   C8
CONECT      N3     2 N2   C9
CONECT      N4     3 C6   C11  HN4
CONECT      C8     3 C7   N2   O3
CONECT      C10    4 C9   C12  C14  C16
CONECT      F1     1 C3
CONECT      O1     1 C5
CONECT      O2     2 C7   HO2
CONECT      C9     3 N3   C10  O3
CONECT      O3     2 C8   C9
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C14    4 C10  H14 H14A H14B
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C11    4 N4   C13  C15  C17
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C15    4 C11  O4   H15 H15A
CONECT      C17    4 C11  H17 H17A H17B
CONECT      O4     2 C15  HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HN4    1 N4
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      HO4    1 O4
END   
HET    13Z             55
HETNAM     13Z 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-y
HETNAM   2 13Z l)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)
HETNAM   3 13Z amino]-2-methylpropan-1-ol
FORMUL      13Z    C17 H29 F1 N4 O4

RESIDUE   140     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N    H21  H22
CONECT      N      3 C2   C3   HN
CONECT      C3     3 N    O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    140             57
HETSYN     140 N-HEXADECANOYLGLYCINE
HETNAM     140 N-PALMITOYLGLYCINE
FORMUL      140    C18 H35 N1 O3

RESIDUE   141     13
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   N8   H7
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      O2     1 C2
CONECT      C2     3 N3   O2   N1
CONECT      N1     3 C6   C2   H1
CONECT      H7     1 C7
CONECT      H1     1 N1
END   
HET    141             13
HETNAM     141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE
FORMUL      141    C5 H2 N4 O2

RESIDUE   142     30
CONECT      NN     3 N    CA   HNN
CONECT      N      3 NN   HN1  HN2
CONECT      CA     4 NN   CB   CB1  C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   OE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    2 CE1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOX
CONECT      HNN    1 NN
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HE1    1 OE1
CONECT      HOX    1 OXT
END   
HET    142             30
HETSYN     142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P
HETSYN   2 142 ROPIONIC ACID
HETNAM     142 CARBIDOPA
FORMUL      142    C10 H14 N2 O4

RESIDUE   143     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HI1  HI2
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     3 CI   OF   CE
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     3 CF   CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HI1    1 NI
CONECT      HI2    1 NI
CONECT      HJ1    1 OJ1
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HXT    1 OXT
END   
HET    143             30
HETSYN     143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO
HETSYN   2 143 L-3-YLSULFANYL]-PROPIONIC ACID
HETNAM     143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
FORMUL      143    C8 H13 N3 O5 S1

RESIDUE   144     20
CONECT      C1     4 N    H11  H12  H13
CONECT      N      4 C1   C2   C3   C4
CONECT      C2     4 N    O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      C3     4 N    O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    144             20
HETNAM     144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM
FORMUL      144    C4 H12 N1 O3 1+

RESIDUE   145     36
CONECT      C1     4 C2   O5   O1'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1'    2 C1   C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  N1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C2'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    145             36
HETNAM     145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
FORMUL      145    C12 H15 N1 O8

RESIDUE   146    106
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N3   N27
CONECT      C9     3 C11  C29  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C28  H14
CONECT      C28    3 C14  C29  N27
CONECT      C29    3 C9   C28  N3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N1   N77
CONECT      C15    3 C8   C79  H15
CONECT      C8     3 C15  C10  H8
CONECT      C10    3 C8   C12  H10
CONECT      C12    3 C10  C78  H12
CONECT      C78    3 C12  C79  N77
CONECT      C79    3 C15  C78  N1
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N3     3 C27  C29  HN3
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N1     2 C77  C79
CONECT      N77    3 C77  C78 HN77
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN6    1 N26
CONECT      HN3    1 N3
CONECT      HN7    1 N76
CONECT     HN77    1 N77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    146            106
HETSYN     146 SD146
HETNAM     146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5,
HETNAM   2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN
HETNAM   3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y
HETNAM   4 146 LBENZAMIDE]
FORMUL      146    C49 H44 N8 O5

RESIDUE   147     36
CONECT      C1     4 C2   O5   O1'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      O1'    2 C1   C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C4'  O2'  O3'
CONECT      O2'    1 N1'
CONECT      O3'    1 N1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    147             36
HETNAM     147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE
FORMUL      147    C12 H15 N1 O8

RESIDUE   148     33
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     2 C6   HO4
CONECT      O5     2 C8   HO5
CONECT      N1     3 C1   C5   C7
CONECT      C1     4 N1   C2   C3   C4
CONECT      C2     4 O1   C1   H21  H22
CONECT      C3     4 O2   C1   H31  H32
CONECT      C4     4 O3   C1   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 O4   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 O5   C7   H81  H82
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    148             33
HETNAM     148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 148 -1,3-DIOL
FORMUL      148    C8 H19 N1 O5

RESIDUE   149     22
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    149             22
HETSYN     149 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-
HETSYN   2 149 one
HETNAM     149 D-galactonolactone
FORMUL      149    C6 H10 O6

RESIDUE   14A     54
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   O5   HN4
CONECT      O5     2 N4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 CL16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C10  C14  H15
CONECT     CL16    1 C12
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    4 N19  C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    14A             54
HETNAM     14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN
HETNAM   2 14A TYLBENZAMIDE
FORMUL      14A    C19 H27 Cl1 N4 O3

RESIDUE   14B     23
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAB    4 CAJ  HAB HABA HABB
CONECT      NAC    3 CAK HNAC HNAA
CONECT      OAD    2 CAH HOAD
CONECT      OAE    1 CAH
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAI  CAL  HAG
CONECT      CAH    3 OAD  OAE  CAL
CONECT      CAI    3 CAA  CAF  CAG
CONECT      CAJ    3 CAB  CAF  CAK
CONECT      CAK    3 NAC  CAJ  CAL
CONECT      CAL    3 CAG  CAH  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    14B             23
HETNAM     14B 2-amino-3,5-dimethylbenzoic acid
FORMUL      14B    C9 H11 N1 O2

RESIDUE   14C     28
CONECT      C10    3 C13  C8   C1
CONECT      C13    4 C10  H13 H13A H13B
CONECT     CL39    1 C30
CONECT      C30    3CL39  C28  N32
CONECT      C28    3 C30  C26  H28
CONECT      N32    2 C30  C34
CONECT      C34    3 N32  C36  H34
CONECT      C36    3 C34  C26  H36
CONECT      C26    3 C28  C36  N19
CONECT      N19    3 C26  C21  C15
CONECT      C21    3 N19  O23  C6
CONECT      O23    1 C21
CONECT      C6     3 C21  C4   C8
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C15    3 N19  O17  C8
CONECT      O17    1 C15
CONECT      C8     3 C10  C6   C15
CONECT      C1     3 C10  C2   H1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    14C             28
HETNAM     14C 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-
HETNAM   2 14C dione
FORMUL      14C    C14 H9 Cl1 N2 O2

RESIDUE   14D     57
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   H4
CONECT      N1     3 C3   C4   C6
CONECT      C4     3 N1   O1   N2
CONECT      O1     1 C4
CONECT      N2     3 C4   C5   H5
CONECT      C5     3 C2   N2   O2
CONECT      O2     1 C5
CONECT      C6     4 N1   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   N3   H11  H12
CONECT      N3     3 C9   C10  C11
CONECT      C10    4 C6   N3   H14  H15
CONECT      C11    4 N3   C12  H16  H17
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C12  C16  H21
CONECT      O3     2 C16  C18
CONECT      C18    3 O3   C19  C23
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H25
CONECT      C24    4 C22  F1   F2   F3
CONECT      F1     1 C24
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C23
END   
HET    14D             57
HETNAM     14D 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzy
HETNAM   2 14D l}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione
FORMUL      14D    C24 H24 F3 N3 O3

RESIDUE   14E     44
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  OXT
CONECT      C17    4 C25  C16  C18  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C7   H6
CONECT      C7     3 C10  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 O1   C16  C14
CONECT      C18    4 C17  P1   H10  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H12
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C18
CONECT      H11    1 C18
xxCONECT      H12    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
END   
HET    14E             44
HETNAM     14E (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-p
HETNAM   2 14E henyl-1,2-oxazol-5-yl)methyl]propanoic acid
FORMUL      14E    C19 H17 Br1 N1 O5 P1

RESIDUE   14F     25
CONECT      CAA    4 OAH  HAA HAAA HAAB
CONECT      CAB    4 OAI  HAB HABA HABB
CONECT      NAC    3 CAK HNAC HNAA
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    1 CAJ
CONECT      CAF    3 CAK  CAL  HAF
CONECT      CAG    3 CAM  CAN  HAG
CONECT      OAH    2 CAA  CAL
CONECT      OAI    2 CAB  CAM
CONECT      CAJ    3 OAD  OAE  CAN
CONECT      CAK    3 NAC  CAF  CAN
CONECT      CAL    3 CAF  OAH  CAM
CONECT      CAM    3 CAG  OAI  CAL
CONECT      CAN    3 CAG  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    14F             25
HETNAM     14F 2-amino-4,5-dimethoxybenzoic acid
FORMUL      14F    C9 H11 N1 O4

RESIDUE   14H     69
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    14H             69
HETNAM     14H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t
HETNAM   2 14H etradecanamide
FORMUL      14H    C24 H41 N1 O3

RESIDUE   14I     30
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  OAM
CONECT      CAD    3 CAC  CAE  CAK
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  CAN
CONECT      CAH    3 CAG  CAI  OAP
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      CAK    3 CAD  CAL  HAK
CONECT      CAL    3 CAK  OAM  CAR
CONECT      OAM    2 CAC  CAL
CONECT      CAN    3 CAG  CAO  HAN
CONECT      CAO    3 CAN  OAP  CAQ
CONECT      OAP    2 CAH  CAO
CONECT      CAQ    3 CAO  OAT  OAU
CONECT      CAR    3 CAL  OAS  OAV
CONECT      OAS    2 CAR HOAS
CONECT      OAT    1 CAQ
CONECT      OAU    2 CAQ HOAU
CONECT      OAV    1 CAR
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HOAS    1 OAS
CONECT     HOAU    1 OAU
END   
HET    14I             30
HETNAM     14I naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid
FORMUL      14I    C16 H8 O6

RESIDUE   14J     12
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  O03  C07
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  BR1
CONECT      C05    3 C01  C04  H2
CONECT      BR1    1 C04
CONECT      C07    3 C02  O08  O09
CONECT      O08    1 C07
CONECT      O09    2 C07  H3
CONECT      H1     1 C01
CONECT      H2     1 C05
CONECT      H3     1 O09
END   
HET    14J             12
HETNAM     14J 5-bromofuran-2-carboxylic acid
FORMUL      14J    C5 H3 Br1 O3

RESIDUE   14K     64
CONECT      C15    4 O14  H1   H2   H3
CONECT      O14    2 C15  C11
CONECT      C11    3 O14  C12  N10
CONECT      C12    3 C11  C13  F16
CONECT      C13    3 C12  C8   H4
CONECT      F16    1 C12
CONECT      N10    2 C11  C9
CONECT      C9     3 N10  C8   H5
CONECT      C8     3 C13  C9   N7
CONECT      N7     3 C8   C2   H6
CONECT      C2     3 N7   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H7
CONECT      C5     3 C6   C25  C4
CONECT      C25    4 C5   C36  N26  H8
CONECT      C36    4 C25  H9   H10  H11
CONECT      N26    3 C25  C31  C27
CONECT      C31    4 N26  C30  H13  H14
CONECT      C30    4 C31  N29  H15  H16
CONECT      C27    4 N26  C28  H17  H18
CONECT      C28    4 C27  N29  H19  H20
CONECT      N29    3 C30  C28  S32
CONECT      S32    4 N29  C33  O35  O34
CONECT      C33    4 S32  H21  H22  H23
CONECT      O35    1 S32
CONECT      O34    1 S32
CONECT      C4     3 C5   C3   H24
CONECT      C3     3 C2   C4   C17
CONECT      C17    3 C3   N22  N18
CONECT      N22    2 C17  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C23  N20
CONECT      C23    4 C19  H25  H26  H27
CONECT      N20    2 C19  C21
CONECT      C21    3 N22  N20  N24
CONECT      N24    3 C21  H28  H29
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C13
CONECT      H5     1 C9
CONECT      H6     1 N7
CONECT      H7     1 C6
CONECT      H8     1 C25
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C36
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C30
CONECT      H16    1 C30
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C33
CONECT      H22    1 C33
CONECT      H23    1 C33
CONECT      H24    1 C4
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 N24
CONECT      H29    1 N24
END   
HET    14K             64
HETNAM     14K 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-
HETNAM   2 14K [4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6
HETNAM   3 14K -methyl-1,3,5-triazin-2-amine
FORMUL      14K    C22 H28 F1 N9 O3 S1

RESIDUE   14L     45
CONECT      C14    4 C13  C15  H14  H15
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O11  C16  H11
CONECT      O11    2 C11 HO11
CONECT      C16    3 C11  C10  C15
CONECT      C10    3 C16  C17  H10
CONECT      C17    3 C10  C18  C9
CONECT      C18    3 C17  C21  C19
CONECT      C9     3 C17  C8   H9
CONECT      C8     3 C9   C20  H8
CONECT      C20    3 C8   C21  C7
CONECT      C21    3 C18  C20  C22
CONECT      C7     3 C20  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C22  H5
CONECT      C22    3 C21  C5   C23
CONECT      C23    3 C22  C4   C24
CONECT      C4     3 C23  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C24  H1
CONECT      C24    3 C23  C1   C19
CONECT      C19    3 C18  C24  C15
CONECT      C15    3 C14  C16  C19
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    14L             45
HETNAM     14L (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr
HETNAM   2 14L ]tetraphene-11,12,13-triol
FORMUL      14L    C24 H18 O3

RESIDUE   14M     62
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C7   C4   H3
CONECT      C7     4 C3   C6   H4   H5
CONECT      C8     3 C12  N1   N2
CONECT      C9     3 C10  S1   N2
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C8   C11  H7
CONECT      C13    3 C10  O3   N3
CONECT      C14    4 C15  C19  N3   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  C17  H11  H12
CONECT      C19    4 C14  C18  H13  H14
CONECT      C20    4 C21  S1   H15  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C21  H19  H20  H21
CONECT      S1     2 C9   C20
CONECT      O1     1 C1
CONECT      O2     2 C1   H22
CONECT      O3     1 C13
CONECT      N1     3 C8   C4   C5
CONECT      N2     2 C8   C9
CONECT      N3     3 C13  C14  H23
CONECT      C4     4 C3   N1   H24  H25
CONECT      C5     4 N1   C6   H26  H27
CONECT      C6     4 C7   C5   H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C19  C17  H32  H33
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 O2
CONECT      H23    1 N3
CONECT      H24    1 C4
CONECT      H25    1 C4
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C6
CONECT      H29    1 C6
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
END   
HET    14M             62
HETNAM     14M {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyri
HETNAM   2 14M din-2-yl]piperidin-3-yl}acetic acid
FORMUL      14M    C22 H33 N3 O3 S1

RESIDUE   14N     32
CONECT      C3     4 C2   N2   H1   H2
CONECT      C2     4 C3   N1   H3   H4
CONECT      N1     3 C2   C1   C5
CONECT      C1     4 N1   H6   H7   H8
CONECT      C5     4 N1   C4   H9   H10
CONECT      C4     4 C5   N2   H11  H12
CONECT      N2     3 C3   C4   C6
CONECT      C6     3 N2   C7   C11
CONECT      C7     3 C6   C8   H13
CONECT      C8     3 C7   C9   H14
CONECT      C9     3 C8   C12  C10
CONECT      C12    3 C9   O2   O1
CONECT      O2     1 C12
CONECT      O1     2 C12  H15
CONECT      C10    3 C9   C11  H16
CONECT      C11    3 C6   C10  H17
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 O1
CONECT      H16    1 C10
CONECT      H17    1 C11
END   
HET    14N             32
HETNAM     14N 4-(4-methylpiperazin-1-yl)benzoic acid
FORMUL      14N    C12 H16 N2 O2

RESIDUE   14O     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   N7
CONECT      C8     3 C9   N7   H8
CONECT      C9     3 C5   C8   H9
CONECT      F10    1 C3
CONECT      N7     3 C6   C8   HN7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN7    1 N7
END   
HET    14O             16
HETNAM     14O 5-fluoro-1H-indole
FORMUL      14O    C8 H6 F1 N1

RESIDUE   14Q     52
CONECT      CAY    4 CAH  H1   H2   H3
CONECT      CAH    4 CAY  C4   H4   H5
CONECT      C4     3 CAH  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAG  N1
CONECT      NAG    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAI  C5
CONECT      NAI    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAJ
CONECT      CAJ    2 C5   CAK
CONECT      CAK    2 CAJ  CAL
CONECT      CAL    4 CAK  CAM  H10  H11
CONECT      CAM    3 CAL  CAR  CAN
CONECT      CAR    3 CAM  CAQ  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAN  OAZ  CAP
CONECT      OAZ    2 CAO  CBA
CONECT      CBA    4 OAZ  H14  H15  H16
CONECT      CAP    3 CAO  CAQ  H17
CONECT      CAQ    3 CAR  CAP  CAS
CONECT      CAS    3 CAQ  CAX  CAT
CONECT      CAX    3 CAS  CAW  H18
CONECT      CAW    3 CAX  OBB  CAV
CONECT      OBB    2 CAW  CBC
CONECT      CBC    4 OBB  OBD  H19  H20
CONECT      OBD    2 CBC  CAV
CONECT      CAV    3 CAW  OBD  CAU
CONECT      CAU    3 CAV  CAT  H21
CONECT      CAT    3 CAS  CAU  H22
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 NAG
CONECT      H7     1 NAG
CONECT      H8     1 NAI
CONECT      H9     1 NAI
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAR
CONECT      H13    1 CAN
CONECT      H14    1 CBA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CAP
CONECT      H18    1 CAX
CONECT      H19    1 CBC
CONECT      H20    1 CBC
CONECT      H21    1 CAU
CONECT      H22    1 CAT
END   
HET    14Q             52
HETNAM     14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-y
HETNAM   2 14Q n-1-yl}-6-ethylpyrimidine-2,4-diamine
FORMUL      14Q    C23 H22 N4 O3

RESIDUE   14R     66
CONECT      C1     4 C2   H5   H3   H4
CONECT      C2     4 C1   C3   H7   H6
CONECT      C3     3 C2   N1   N3
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   N2   H9
CONECT      N2     3 C6   C7   C25
CONECT      C7     3 N2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C4   C7   N3
CONECT      N3     3 C3   C8   C9
CONECT      C9     4 N3   C10  C13  H1
CONECT      C10    4 C9   C11  H11  H10
CONECT      C11    4 C10  C12  H13  H12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  N4   N7
CONECT      N4     3 C24  N5   H2
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   N7
CONECT      N7     2 C24  N6
CONECT      C25    4 N2   C26  H22  H21
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H23
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  C31  H26
CONECT      C31    3 C26  C30  H27
CONECT      H5     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H7     1 C2
CONECT      H6     1 C2
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H1     1 C9
CONECT      H11    1 C10
CONECT      H10    1 C10
CONECT      H13    1 C11
CONECT      H12    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C17
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H2     1 N4
CONECT      H22    1 C25
CONECT      H21    1 C25
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C31
END   
HET    14R             66
HETNAM     14R 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]
HETNAM   2 14R -2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-
HETNAM   3 14R c]pyridin-4-one
FORMUL      14R    C31 H27 N7 O1

RESIDUE   14S     68
CONECT      O33    1 C28
CONECT      C28    3 O33  C32  N24
CONECT      C32    4 C28  C34  H1   H2
CONECT      C34    4 C32  C29  H3   H4
CONECT      C29    4 C34  N24  H5   H6
CONECT      N24    3 C28  C29  C21
CONECT      C21    4 N24  C19  H7   H8
CONECT      C19    4 C21  C15  H9   H10
CONECT      C15    4 C19  N10  H11  H12
CONECT      N10    3 C15  C6   H13
CONECT      C6     3 N10  O11  C2
CONECT      O11    1 C6
CONECT      C2     3 C6   C1   C5
CONECT      C1     3 C2   N4   N3
CONECT      N4     3 C1   C8   H14
CONECT      C8     4 N4   C14  C13  H15
CONECT      C14    4 C8   C18  H16  H17
CONECT      C18    4 C14  C17  H18  H19
CONECT      C17    4 C18  C13  H20  H21
CONECT      C13    4 C8   C17  H22  H23
CONECT      C5     3 C2   N9   H24
CONECT      N9     2 C5   C7
CONECT      C7     3 N9   N3   N12
CONECT      N3     2 C1   C7
CONECT      N12    3 C7   C16  H25
CONECT      C16    4 N12  C20  H26  H27
CONECT      C20    3 C16  C23  C22
CONECT      C23    3 C20  C27  H28
CONECT      C27    3 C23  C30  H29
CONECT      C30    3 C27  C25  H30
CONECT      C25    3 C30  C22  H31
CONECT      C22    3 C20  C25  O26
CONECT      O26    2 C22  C31
CONECT      C31    4 O26  H32  H33  H34
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C34
CONECT      H4     1 C34
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 N10
CONECT      H14    1 N4
CONECT      H15    1 C8
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C5
CONECT      H25    1 N12
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C25
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
END   
HET    14S             68
HETNAM     14S 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2
HETNAM   2 14S -oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
FORMUL      14S    C25 H34 N6 O3

RESIDUE   14T     40
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   C8   H7
CONECT      F2     1 C7
CONECT      C8     3 C7   O5   N1
CONECT      O5     1 C8
CONECT      N1     3 C8   C5   H1
CONECT      C5     4 N1   C6   C1   H5
CONECT      C6     4 C5   O3   C2   H6
CONECT      O3     2 C6   H3
CONECT      C2     4 C6   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   C4   O1   HC
CONECT      C4     4 C3   O4  H41C H42C
CONECT      O4     2 C4   H4
CONECT      O1     2 C3   C1
CONECT      C1     4 C5   O1   O6   HA
CONECT      O6     2 C1   C10
CONECT      C10    3 O6   C9   C11
CONECT      C9     3 C10  C14  H9
CONECT      C14    3 C9   F3   C13
CONECT      F3     1 C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  F4
CONECT      F4     1 C13
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 C1
CONECT      H3     1 O3
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      HC     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H4     1 O4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    14T             40
HETNAM     14T 3,4-DIFLUOROPHENYL 2-DEOXY-2-[(DIFLUOROACETYL)AMINO]-BE
HETNAM   2 14T TA-D-GLUCOPYRANOSIDE
FORMUL      14T    C14 H15 F4 N1 O6

RESIDUE   14U     58
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAC    1 CAE
CONECT      OAD    1 CAT
CONECT      CAE    3 OAC  CAU  O3
CONECT      CAF    4 CAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    3 OAD  CAS  CAU
CONECT      CAU    4 CAB  CAE  CAT  HAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      O3     2 CAE  H36
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT      H36    1 O3
END   
HET    14U             58
HETNAM     14U (2S)-2-methyl-3-oxooctadecanoic acid
FORMUL      14U    C19 H36 O3

RESIDUE   14V     60
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAB    1 CAE
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT      CAE    3 OAB  CAS  O4
CONECT      CAF    4 CAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAT  HAR HARA
CONECT      CAS    4 CAE  CAV  HAS HASA
CONECT      CAT    4 CAR  CAW  HAT HATA
CONECT      CAU    4 CAV  CAW  HAU HAUA
CONECT      CAV    3 OAC  CAS  CAU
CONECT      CAW    3 OAD  CAT  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      O4     2 CAE  H36
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      H36    1 O4
END   
HET    14V             60
HETNAM     14V 3,5-dioxoicosanoic acid
FORMUL      14V    C20 H36 O4

RESIDUE   14W     28
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  N11
CONECT      C10    4 C9  H101 H102 H103
CONECT      N11    2 C9   H11
CONECT      C12    4 C3   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    14W             28
HETNAM     14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
FORMUL      14W    C10 H15 N3

RESIDUE   14X     37
CONECT      C4     3 C5   C3   S
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C11    4 C10  C12  H3   H4
CONECT      C7     3 C6   N1   C2
CONECT      C8     3 N1   O    N
CONECT      C9     4 C10  N2   H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C12    4 C11  N2   H9   H10
CONECT      N1     3 C7   C8   H11
CONECT      N2     3 C9   C12  S
CONECT      C3     3 C4   C2   H12
CONECT      O2     1 S
CONECT      S      4 C4   N2   O2   O1
CONECT      O1     1 S
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   N    H13  H14
CONECT      O      1 C8
CONECT      N      3 C8   C1   C
CONECT      C      4 N    H15  H16  H17
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    14X             37
HETNAM     14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazo
HETNAM   2 14X lin-2(1H)-one
FORMUL      14X    C13 H17 N3 O3 S1

RESIDUE   14Y     57
CONECT      O2     2 C1   CA4
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      CA4    4 O2  HA41 HA42 HA43
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    14Y             57
HETNAM     14Y METHYL(E)-OCTADEC-9-ENOATE
FORMUL      14Y    C19 H36 O2

RESIDUE   14Z     33
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  NAM  H4   H5
CONECT      NAM    3 CAN  SAP  H6
CONECT      SAP    4 NAM  OAQ  OAR  CAA
CONECT      OAQ    1 SAP
CONECT      OAR    1 SAP
CONECT      CAA    3 SAP  CAF  CAB
CONECT      CAF    3 CAA  CAE  H7
CONECT      CAE    3 CAF  CAJ  CAD
CONECT      CAJ    4 CAE  NAI  H8   H9
CONECT      NAI    3 CAJ  CAL  CAH
CONECT      CAL    4 NAI  H10  H11  H12
CONECT      CAH    3 NAI  OAK  NAG
CONECT      OAK    1 CAH
CONECT      NAG    3 CAH  CAD  H13
CONECT      CAD    3 CAE  NAG  CAC
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAA  CAC  H15
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 NAM
CONECT      H7     1 CAF
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 NAG
CONECT      H14    1 CAC
CONECT      H15    1 CAB
END   
HET    14Z             33
HETNAM     14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-
HETNAM   2 14Z sulfonamide
FORMUL      14Z    C11 H15 N3 O3 S1

RESIDUE   150     22
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C2  HN21 HN22
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    150             22
HETNAM     150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE
FORMUL      150    C8 H12 N2

RESIDUE   151     60
CONECT      O3     1 C2
CONECT      C2     3 O3   N1   C4
CONECT      N1     3 C2   C26  C8
CONECT      C26    4 N1   C28 H261 H262
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  N2   C8   H29
CONECT      N2     3 C29  S1   H2
CONECT      S1     4 N2   C3   O1   O2
CONECT      C3     4 S1  H3C1 H3C2 H3C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     4 N1   C29  C7   H8
CONECT      C7     4 C8   C27  C30  H7
CONECT      C27    4 C7   C1   C17  H27
CONECT      C1     4 C27 H1C1 H1C2 H1C3
CONECT      C17    4 C27 H171 H172 H173
CONECT      C30    3 C7   O5   O51
CONECT      O5     1 C30
CONECT      C4     3 C2   N3   C6
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   O4   C9
CONECT      O4     2 C5   C6
CONECT      C6     3 C4   O4   H6
CONECT      C9     4 C5   N4  H9C1 H9C2
CONECT      N4     3 C9   C11  C12
CONECT      C11    4 N4   C13 H111 H112
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    4 N4   C14 H121 H122
CONECT      O51    2 C30  HO'
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H2     1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H27    1 C27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO'    1 O51
END   
HET    151             60
HETNAM     151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[
HETNAM   2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR
HETNAM   3 151 OLIDIN-2-YL)BUTANOIC ACID
FORMUL      151    C19 H30 N4 O6 S1

RESIDUE   152     27
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5A  C5B  C5C
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      H1B    1 O1B
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
END   
HET    152             27
HETSYN     152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
HETNAM     152 CARNITINE
FORMUL      152    C7 H16 N1 O3 1+

RESIDUE   153     51
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    153             51
HETNAM     153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY
HETNAM   2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      153    C24 H18 Cl2 F3 N1 O3

RESIDUE   154     58
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   C16  H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     3 N1   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12 CL15
CONECT     CL14    1 C11
CONECT     CL15    1 C13
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N1   C24 H231 H232
CONECT      C24    3 C23  C25  S28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  S28  C29
CONECT      S28    2 C24  C27
CONECT      C29    3 C27  C30  O37
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  O37
CONECT      O37    2 C29  C36
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    154             58
HETNAM     154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI
HETNAM   2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
FORMUL      154    C29 H21 Cl2 N1 O4 S1

RESIDUE   155     53
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C20    3 C1   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    2 C33  C35
CONECT      C35    3 C27  N34  C40
CONECT      C40    4 C35  C41  C45  H40
CONECT      C41    4 C40 H411 H412 H413
CONECT      C45    4 C40 H451 H452 H453
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    155             53
HETSYN     155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]
HETSYN   2 155 -2-NAPHTHALENECARBOXAMIDINE
HETNAM     155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS
HETNAM   2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      155    C24 H24 N4 O1

RESIDUE   156     53
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  C15  C21  C22
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C24
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    4 C14 H221 H222 H223
CONECT      C23    4 C17 H231 H232 H233
CONECT      C24    4 C17 H241 H242 H243
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO2    1 O2
END   
HET    156             53
HETNAM     156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID
FORMUL      156    C24 H26 O3

RESIDUE   157     38
CONECT      C1     4 C2   C16  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5  HN61 HN62
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O9     2 C13  HO9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    4 C12  C14 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H141 H142
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   C16  H15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    157             38
HETSYN     157 GR157368
HETNAM     157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE
FORMUL      157    C12 H22 N2 O2

RESIDUE   158     24
CONECT      O13    1 C5
CONECT      C5     3 O13  C6   N4
CONECT      C6     4 C5   S7   H61  H62
CONECT      S7     2 C6   H7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C2   C9   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     1 C2
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 S7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 O12
END   
HET    158             24
HETNAM     158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID
FORMUL      158    C7 H11 N1 O4 S1

RESIDUE   159     28
CONECT      O5     2 C12  HO5
CONECT      C12    3 O5   O4   C8
CONECT      O4     1 C12
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      O3     2 C9   HO3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S2
CONECT      S2     4 C6   O1   O2   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N1     3 S2   C5   H1
CONECT      C5     4 N1   C4   H51  H52
CONECT      C4     4 C5   S1   H41  H42
CONECT      S1     2 C4   HS1
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS1    1 S1
END   
HET    159             28
HETNAM     159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
FORMUL      159    C9 H11 N1 O5 S2

RESIDUE   15A     32
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   N5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HB
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HD
CONECT      N5     3 C5   C1   HA
CONECT      C1     3 C2   N5   N1
CONECT      N1     2 C1   C7
CONECT      C7     4 N1   C8  H7C1 H7C2
CONECT      C8     4 C7   N2  H8C1 H8C2
CONECT      N2     3 C8  H2N1 H2N2
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 N5
CONECT      HB     1 O4
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HD     1 O2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    15A             32
HETNAM     15A (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymeth
HETNAM   2 15A yl)piperidine-3,4,5-triol
FORMUL      15A    C8 H17 N3 O4

RESIDUE   15B     74
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N14  C10
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  N18  O17
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      O17    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    15B             74
HETNAM     15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR
HETNAM   2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
FORMUL      15B    C23 H37 N5 O9

RESIDUE   15C     34
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   O11
CONECT      C8     3 C5   N9   O12
CONECT      N9     3 C7   C8   C13
CONECT      C10    4 C1   H10 H10A H10B
CONECT      O11    1 C7
CONECT      O12    1 C8
CONECT      C13    3 N9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  C20  O21
CONECT      C20    4 C19  H20 H20A H20B
CONECT      O21    1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    15C             34
HETNAM     15C 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione
FORMUL      15C    C17 H13 N1 O3

RESIDUE   15E     22
CONECT      OAM    1 CAH
CONECT      CAH    3 OAM  NAG  NAI
CONECT      NAG    3 CAH  CAD  H1
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  H2
CONECT      CAB    3 CAC  CAA  H3
CONECT      CAA    3 CAB  BR   CAF
CONECT      BR     1 CAA
CONECT      CAF    3 CAA  CAE  H4
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAJ    4 CAE  NAI  H5   H6
CONECT      NAI    3 CAH  CAJ  CAL
CONECT      CAL    4 NAI  H7   H8   H9
CONECT      H1     1 NAG
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAL
END   
HET    15E             22
HETNAM     15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one
FORMUL      15E    C9 H9 Br1 N2 O1

RESIDUE   15F     35
CONECT      CAR    3 CAK  CAJ  CAN
CONECT      CAK    3 CAR  CAM  HAK
CONECT      CAM    3 CAK  NAT  HAM
CONECT      CAJ    3 CAR  CAL  HAJ
CONECT      CAL    3 CAJ  NAT  HAL
CONECT      NAT    3 CAM  CAL  CAO
CONECT      CAO    4 NAT  CAS HAO1 HAO2
CONECT      CAS    3 CAO  CAH  CAI
CONECT      CAH    3 CAS  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAS  CAG  HAI
CONECT      CLB    1 CAU
CONECT      CAU    4 CLB  CLC  CLD  CAQ
CONECT      CLC    1 CAU
CONECT      CLD    1 CAU
CONECT      CAQ    3 CAU  NAA  OAP
CONECT      NAA    2 CAQ  HAA
CONECT      OAP    2 CAQ  CAN
CONECT      CAN    4 CAR  OAP HAN1 HAN2
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAA    1 NAA
END   
HET    15F             35
HETNAM     15F 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METH
HETNAM   2 15F YL)PYRIDINIUM
FORMUL      15F    C15 H14 Cl3 N2 O1 1+

RESIDUE   15G     45
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C7     4 O2   H3   H4   H5
CONECT      C8     3 C9   C14  H6
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   O1   N2
CONECT      C11    4 C12  N2   H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    3 C9   C12  N3
CONECT      C14    3 C8   C15  N3
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C19  H11
CONECT      C19    3 C16  C20  N1
CONECT      C20    4 C19  O3   H12  H13
CONECT      O1     1 C10
CONECT      N2     3 C10  C11  H14
CONECT      N3     3 C13  C14  H15
CONECT      C17    3 C15  C18  O2
CONECT      C18    3 C17  N1   H16
CONECT      N1     2 C19  C18
CONECT      O2     2 C7   C17
CONECT      O3     2 C20  C4
CONECT      C4     3 C3   O3   C5
CONECT      C5     3 C4   C6   H17
CONECT      C6     3 C1   C5   F2
CONECT      F1     1 C1
CONECT      F2     1 C6
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C16
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 N2
CONECT      H15    1 N3
CONECT      H16    1 C18
CONECT      H17    1 C5
END   
HET    15G             45
HETNAM     15G 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-y
HETNAM   2 15G l}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      15G    C20 H17 F2 N3 O3

RESIDUE   15H     57
CONECT      N4     2 C13  C11
CONECT      C13    3 N4   C17  C12
CONECT      C17    3 C13  C16  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C12  H4
CONECT      C12    3 C13  C14  S1
CONECT      S1     2 C12  C11
CONECT      C11    3 N4   S1   N3
CONECT      N3     3 C11  C8   H5
CONECT      C8     3 N3   C9   C7
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C5   H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C7   C5   H9
CONECT      C5     3 C10  C6   O1
CONECT      O1     2 C5   C3
CONECT      C3     3 O1   N2   C4
CONECT      N2     2 C3   C2
CONECT      C2     3 N2   C1   H10
CONECT      C1     3 C2   N1   H11
CONECT      N1     2 C1   C4
CONECT      C4     3 C3   N1   N5
CONECT      N5     3 C4   C22  C18
CONECT      C22    4 N5   C21  H12  H13
CONECT      C21    4 C22  C20  H14  H15
CONECT      C18    4 N5   C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C21  C19  C23  H20
CONECT      C23    4 C20  C24  O2   H21
CONECT      C24    4 C23  H22  H23  H24
CONECT      O2     2 C23  H25
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 N3
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 O2
END   
HET    15H             57
HETNAM     15H (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyr
HETNAM   2 15H azin-2-yl}piperidin-4-yl)ethanol
FORMUL      15H    C24 H25 N5 O2 S1

RESIDUE   15I     40
CONECT      C12    3 N3   N4   H12
CONECT      N3     2 C12  C11
CONECT      N4     3 C12  C13  H4
CONECT      C13    3 N4   N5   C11
CONECT      N5     2 C13  C
CONECT      C      3 N5   N    H
CONECT      C11    3 N3   C13  C1
CONECT      C1     3 C11  N    N1
CONECT      N      2 C    C1
CONECT      N1     3 C1   C10  C2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C9     4 C10  C4  H91C H92C
CONECT      C4     4 C9   C3   C8   C5
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C8     4 C4   N2  H81C H82C
CONECT      N2     3 C8   C7   H2
CONECT      C7     4 N2   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      H12    1 C12
CONECT      H4     1 N4
CONECT      H      1 C
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H2     1 N2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    15I             40
HETNAM     15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine
FORMUL      15I    C14 H20 N6

RESIDUE   15J     56
CONECT      O2     2 C24  H1
CONECT      C24    4 O2   C21  H2   H3
CONECT      C21    4 C24  C22  C20  H4
CONECT      C22    4 C21  C23  H5   H6
CONECT      C23    4 C22  N2   H7   H8
CONECT      C20    4 C21  C19  H9   H10
CONECT      C19    4 C20  N2   H11  H12
CONECT      N2     3 C23  C19  C4
CONECT      C4     3 N2   N1   C5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C1     3 C2   C5   H15
CONECT      C5     3 C4   C1   O1
CONECT      O1     2 C5   C6
CONECT      C6     3 O1   C11  C7
CONECT      C11    3 C6   C10  H16
CONECT      C10    3 C11  C9   H17
CONECT      C7     3 C6   C8   H18
CONECT      C8     3 C7   C9   H19
CONECT      C9     3 C10  C8   N3
CONECT      N3     3 C9   C12  H20
CONECT      C12    3 N3   N5   N4
CONECT      N5     3 C12  C14  H21
CONECT      C14    3 N5   C18  C13
CONECT      C18    3 C14  C17  H22
CONECT      C17    3 C18  C16  H23
CONECT      C16    3 C17  C15  H24
CONECT      C15    3 C16  C13  H25
CONECT      C13    3 C14  C15  N4
CONECT      N4     2 C12  C13
CONECT      H1     1 O2
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C11
CONECT      H17    1 C10
CONECT      H18    1 C7
CONECT      H19    1 C8
CONECT      H20    1 N3
CONECT      H21    1 N5
CONECT      H22    1 C18
CONECT      H23    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C15
END   
HET    15J             56
HETNAM     15J (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-y
HETNAM   2 15J l}piperidin-4-yl)methanol
FORMUL      15J    C24 H25 N5 O2

RESIDUE   15L     21
CONECT      C1     3 O1   C2   O5
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   H8
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H8     1 O6B
END   
HET    15L             21
HETSYN     15L (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-oxidotetrahydro-2H-
HETSYN   2 15L pyran-2-carboxylate
HETNAM     15L galactaro-1,5-lactone
FORMUL      15L    C6 H8 O7

RESIDUE   15M     67
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    4 C24  N   H251 H252
CONECT      N      3 C1   C25  HN
CONECT      O1     1 C1
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H1
CONECT      O15    2 C15  H2
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN     1 N
CONECT      HO9    1 O9
CONECT      H1     1 O11
CONECT      H2     1 O15
END   
HET    15M             67
HETSYN     15M BIMATOPROST
HETNAM     15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX
HETNAM   2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID
HETNAM   3 15M E
FORMUL      15M    C25 H37 N1 O4

RESIDUE   15N     21
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAB  CAM
CONECT      OAB    1 CAJ
CONECT      CAM    4 CAJ  OAI  CAG  H2
CONECT      OAI    2 CAM  CAL
CONECT      CAL    3 OAI  CAF  CAK
CONECT      CAF    3 CAL  CAD  H3
CONECT      CAD    3 CAF  CAC  H4
CONECT      CAC    3 CAD  CAE  H5
CONECT      CAE    3 CAC  CAK  H6
CONECT      CAK    3 CAL  CAE  OAH
CONECT      OAH    2 CAK  CAG
CONECT      CAG    4 CAM  OAH  H7   H8
CONECT      H1     1 OAA
CONECT      H2     1 CAM
CONECT      H3     1 CAF
CONECT      H4     1 CAD
CONECT      H5     1 CAC
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAG
END   
HET    15N             21
HETNAM     15N (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
FORMUL      15N    C9 H8 O4

RESIDUE   15O     18
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C04  C09  CL1
CONECT      CL1    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
END   
HET    15O             18
HETNAM     15O 1-chloronaphthalene
FORMUL      15O    C10 H7 Cl1

RESIDUE   15P    244
CONECT      OXT    2 C1   HXT
CONECT      C1     4 OXT  C2   H11  H21
CONECT      C2     4 C1   O1   H12  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H13  H23
CONECT      C4     4 C3   O2   H14  H24
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H15  H25
CONECT      C6     4 C5   O3   H16  H26
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H17  H27
CONECT      C8     4 C7   O4   H18  H28
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H19  H29
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  O8  H161 H162
CONECT      O8     2 C16  C17
CONECT      C17    4 O8   C18 H171 H172
CONECT      C18    4 C17  O9  H181 H182
CONECT      O9     2 C18  C19
CONECT      C19    4 O9   C20 H191 H192
CONECT      C20    4 C19  O10 H201 H202
CONECT      O10    2 C20  C21
CONECT      C21    4 O10  C22 H211 H212
CONECT      C22    4 C21  O11 H221 H222
CONECT      O11    2 C22  C23
CONECT      C23    4 O11  C24 H231 H232
CONECT      C24    4 C23  O12 H241 H242
CONECT      O12    2 C24  C25
CONECT      C25    4 O12  C26 H251 H252
CONECT      C26    4 C25  O13 H261 H262
CONECT      O13    2 C26  C27
CONECT      C27    4 O13  C28 H271 H272
CONECT      C28    4 C27  O14 H281 H282
CONECT      O14    2 C28  C29
CONECT      C29    4 O14  C30 H291 H292
CONECT      C30    4 C29  O15 H301 H302
CONECT      O15    2 C30  C31
CONECT      C31    4 O15  C32 H311 H312
CONECT      C32    4 C31  O16 H321 H322
CONECT      O16    2 C32  C33
CONECT      C33    4 O16  C34 H331 H332
CONECT      C34    4 C33  O17 H341 H342
CONECT      O17    2 C34  C35
CONECT      C35    4 O17  C36 H351 H352
CONECT      C36    4 C35  O18 H361 H362
CONECT      O18    2 C36  C37
CONECT      C37    4 O18  C38 H371 H372
CONECT      C38    4 C37  O19 H381 H382
CONECT      O19    2 C38  C39
CONECT      C39    4 O19  C40 H391 H392
CONECT      C40    4 C39  O20 H401 H402
CONECT      O20    2 C40  C41
CONECT      C41    4 O20  C42 H411 H412
CONECT      C42    4 C41  O21 H421 H422
CONECT      O21    2 C42  C43
CONECT      C43    4 O21  C44 H431 H432
CONECT      C44    4 C43  O22 H441 H442
CONECT      O22    2 C44  C45
CONECT      C45    4 O22  C46 H451 H452
CONECT      C46    4 C45  O23 H461 H462
CONECT      O23    2 C46  C47
CONECT      C47    4 O23  C48 H471 H472
CONECT      C48    4 C47  O24 H481 H482
CONECT      O24    2 C48  C49
CONECT      C49    4 O24  C50 H491 H492
CONECT      C50    4 C49  O25 H501 H502
CONECT      O25    2 C50  C51
CONECT      C51    4 O25  C52 H511 H512
CONECT      C52    4 C51  O26 H521 H522
CONECT      O26    2 C52  C53
CONECT      C53    4 O26  C54 H531 H532
CONECT      C54    4 C53  O27 H541 H542
CONECT      O27    2 C54  C55
CONECT      C55    4 O27  C56 H551 H552
CONECT      C56    4 C55  O28 H561 H562
CONECT      O28    2 C56  C57
CONECT      C57    4 O28  C58 H571 H572
CONECT      C58    4 C57  O29 H581 H582
CONECT      O29    2 C58  C59
CONECT      C59    4 O29  C60 H591 H592
CONECT      C60    4 C59  O30 H601 H602
CONECT      O30    2 C60  C61
CONECT      C61    4 O30  C62 H611 H612
CONECT      C62    4 C61  O31 H621 H622
CONECT      O31    2 C62  C63
CONECT      C63    4 O31  C64 H631 H632
CONECT      C64    4 C63  O32 H641 H642
CONECT      O32    2 C64  C65
CONECT      C65    4 O32  C66 H651 H652
CONECT      C66    4 C65  O33 H661 H662
CONECT      O33    2 C66  C67
CONECT      C67    4 O33  C68 H671 H672
CONECT      C68    4 C67  O34 H681 H682
CONECT      O34    2 C68  CM
CONECT      CM     4 O34 HCM1 HCM2 HCM3
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
END   
HET    15P            244
HETSYN     15P PEG 1500
HETNAM     15P POLYETHYLENE GLYCOL (N=34)
FORMUL      15P    C69 H140 O35

RESIDUE   15Q     28
CONECT      CAK    3 CAO  CAR  H1
CONECT      CAO    3 CAK  FAD  CAM
CONECT      FAD    1 CAO
CONECT      CAM    3 CAO  OAB  CAG
CONECT      OAB    2 CAM  H2
CONECT      CAG    3 CAM  CAI  H3
CONECT      CAI    3 CAG  CAR  H4
CONECT      CAR    3 CAK  CAI  CAS
CONECT      CAS    3 CAR  CAP  CAJ
CONECT      CAP    3 CAS  CL   CAQ
CONECT      CL     1 CAP
CONECT      CAJ    3 CAS  CAH  H5
CONECT      CAH    3 CAJ  CAN  H6
CONECT      CAN    3 CAH  OAC  CAQ
CONECT      OAC    2 CAN  H7
CONECT      CAQ    3 CAP  CAN  CAF
CONECT      CAF    3 CAQ  NAL  H8
CONECT      NAL    2 CAF  OAA
CONECT      OAA    2 NAL  H11
CONECT      H1     1 CAK
CONECT      H2     1 OAB
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAH
CONECT      H7     1 OAC
CONECT      H8     1 CAF
CONECT      H11    1 OAA
END   
HET    15Q             28
HETNAM     15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl
HETNAM   2 15Q -4,4'-diol
FORMUL      15Q    C13 H9 Cl1 F1 N1 O3

RESIDUE   15R     73
CONECT      OAA    1 CBA
CONECT      CBA    3 OAA  NAY  CBG
CONECT      NAY    3 CBA  CAV  H29
CONECT      CAV    4 NAY  CBO  H1   H30
CONECT      CBO    4 CAV  CBJ  NBQ  H2
CONECT      CBJ    3 CBO  CBG  CBF
CONECT      CBG    3 CBA  CBJ  CAJ
CONECT      CAJ    3 CBG  CAH  H3
CONECT      CAH    3 CAJ  CAI  H4
CONECT      CAI    3 CAH  CBF  H5
CONECT      CBF    3 CBJ  CAI  CAP
CONECT      CAP    4 CBF  CAS  H6   H7
CONECT      CAS    4 CAP  NBQ  H8   H9
CONECT      NBQ    3 CBO  CAS  CBC
CONECT      CBC    3 NBQ  OAC  CBN
CONECT      OAC    1 CBC
CONECT      CBN    4 CBC  CAR  CAQ  H10
CONECT      CAR    4 CBN  CAU  H11  H12
CONECT      CAU    4 CAR  NBP  H13  H14
CONECT      CAQ    4 CBN  CAT  H15  H16
CONECT      CAT    4 CAQ  NBP  H17  H18
CONECT      NBP    3 CAU  CAT  CBB
CONECT      CBB    3 NBP  OAB  CBH
CONECT      OAB    1 CBB
CONECT      CBH    3 CBB  CAO  CBE
CONECT      CAO    3 CBH  CBD  H19
CONECT      CBE    3 CBH  FAE  CAL
CONECT      FAE    1 CBE
CONECT      CAL    3 CBE  CAK  H20
CONECT      CAK    3 CAL  CBD  H21
CONECT      CBD    3 CAO  CAK  CAW
CONECT      CAW    4 CBD  CBI  H22  H23
CONECT      CBI    3 CAW  NAX  CBL
CONECT      NAX    2 CBI  NAZ
CONECT      NAZ    3 NAX  CBK  H24
CONECT      CBK    3 NAZ  OAD  CBM
CONECT      OAD    1 CBK
CONECT      CBM    3 CBK  CBL  CAN
CONECT      CBL    3 CBI  CBM  CAM
CONECT      CAM    3 CBL  CAF  H25
CONECT      CAF    3 CAM  CAG  H26
CONECT      CAG    3 CAF  CAN  H27
CONECT      CAN    3 CBM  CAG  H28
CONECT      H1     1 CAV
CONECT      H2     1 CBO
CONECT      H3     1 CAJ
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAS
CONECT      H9     1 CAS
CONECT      H10    1 CBN
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAU
CONECT      H14    1 CAU
CONECT      H15    1 CAQ
CONECT      H16    1 CAQ
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAO
CONECT      H20    1 CAL
CONECT      H21    1 CAK
CONECT      H22    1 CAW
CONECT      H23    1 CAW
CONECT      H24    1 NAZ
CONECT      H25    1 CAM
CONECT      H26    1 CAF
CONECT      H27    1 CAG
CONECT      H28    1 CAN
CONECT      H29    1 NAY
CONECT      H30    1 CAV
END   
HET    15R             73
HETNAM     15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1
HETNAM   2 15R -yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9
HETNAM   3 15R a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
FORMUL      15R    C33 H30 F1 N5 O4

RESIDUE   15S     64
CONECT      OAC    1 CAX
CONECT      CAX    3 OAC  NAU  CBD
CONECT      NAU    3 CAX  CAS  H3
CONECT      CAS    4 NAU  CBG  H5   H6
CONECT      CBG    4 CAS  CBE  NBI  H7
CONECT      CBE    3 CBG  CBD  CBC
CONECT      CBD    3 CAX  CBE  CAI
CONECT      CAI    3 CBD  CAG  H8
CONECT      CAG    3 CAI  CAH  H9
CONECT      CAH    3 CAG  CBC  H10
CONECT      CBC    3 CBE  CAH  CAP
CONECT      CAP    4 CBC  CAR  H11  H12
CONECT      CAR    4 CAP  NBI  H13  H14
CONECT      NBI    3 CBG  CAR  CAT
CONECT      CAT    4 NBI  CAW  H16  H17
CONECT      CAW    3 CAT  OAB  N
CONECT      OAB    1 CAW
CONECT      N      3 CAW  CA   H18
CONECT      CA     4 N    CB   C    H19
CONECT      CB     4 CA   H20  H21  H22
CONECT      C      3 CA   O    NBH
CONECT      O      1 C
CONECT      NBH    3 C    CAQ  CAN
CONECT      CAQ    4 NBH  CAO  H23  H24
CONECT      CAO    3 CAQ  CAY  H25
CONECT      CAN    4 NBH  CAF  H27  H28
CONECT      CAF    4 CAN  CAY  H29  H30
CONECT      CAY    3 CAO  CAF  CBB
CONECT      CBB    3 CAY  CAL  CAM
CONECT      CAL    3 CBB  CAJ  H32
CONECT      CAJ    3 CAL  CBA  H33
CONECT      CBA    3 CAJ  FAE  CAK
CONECT      FAE    1 CBA
CONECT      CAK    3 CBA  CAM  H34
CONECT      CAM    3 CBB  CAK  H35
CONECT      H3     1 NAU
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CBG
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H16    1 CAT
CONECT      H17    1 CAT
CONECT      H18    1 N
CONECT      H19    1 CA
CONECT      H20    1 CB
CONECT      H21    1 CB
CONECT      H22    1 CB
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAO
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAF
CONECT      H30    1 CAF
CONECT      H32    1 CAL
CONECT      H33    1 CAJ
CONECT      H34    1 CAK
CONECT      H35    1 CAM
END   
HET    15S             64
HETNAM     15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-
HETNAM   2 15S yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexah
HETNAM   3 15S ydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
FORMUL      15S    C27 H29 F1 N4 O3

RESIDUE   15T     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    4 C22  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    2 C27  N29
CONECT      N29    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H7     1 N16
END   
HET    15T             48
HETNAM     15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrol
HETNAM   2 15T o[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile
FORMUL      15T    C19 H23 N5 O1

RESIDUE   15U     71
CONECT      S      4 O1   O2   C8   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   C10  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H9   H10  H11
CONECT      N      3 C1   C9   H12
CONECT      N1     3 S    CA   H13
CONECT      CA     4 N1   C    CB   H14
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     4 CB   CD   H17  H18
CONECT      CD     4 CG   NE   H19  H20
CONECT      NE     3 CD   CZ   H21
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   H22  H23
CONECT      NH2    2 CZ   H24
CONECT      N2     3 C    C11  C51
CONECT      C11    4 N2   C21  C61  H26
CONECT      C21    4 C11  C31  H27  H28
CONECT      C31    4 C21  C41  C71  H29
CONECT      C41    4 C31  C51  H30  H31
CONECT      C51    4 N2   C41  H32  H33
CONECT      C61    3 C11  O11  O21
CONECT      O11    1 C61
CONECT      O21    2 C61  H34
CONECT      C71    4 C31  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N
CONECT      H13    1 N1
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CG
CONECT      H18    1 CG
CONECT      H19    1 CD
CONECT      H20    1 CD
CONECT      H21    1 NE
CONECT      H22    1 NH1
CONECT      H23    1 NH1
CONECT      H24    1 NH2
CONECT      H26    1 C11
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C31
CONECT      H30    1 C41
CONECT      H31    1 C41
CONECT      H32    1 C51
CONECT      H33    1 C51
CONECT      H34    1 O21
CONECT      H35    1 C71
CONECT      H36    1 C71
CONECT      H37    1 C71
END   
HET    15U             71
HETSYN     15U S-argatroban
HETNAM     15U (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrah
HETNAM   2 15U ydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carb
HETNAM   3 15U oxylic acid
FORMUL      15U    C23 H36 N6 O5 S1

RESIDUE   15V     38
CONECT      C4     3 N2   C1   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C6   C7   C3
CONECT      C6     3 C5   N3   H3
CONECT      C11    3 C13  C17  N5
CONECT      C7     3 C5   N6   O1
CONECT      C8     3 C9   C12  N4
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N5   N6
CONECT      C12    4 C8   H5   H6   H7
CONECT      C13    3 C14  C11  H8
CONECT      N1     2 C3   C2
CONECT      N2     3 C4   C3   N3
CONECT      C3     3 C5   N1   N2
CONECT      N3     2 C6   N2
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C17
CONECT      C15    3 C14  C16  H9
CONECT      C17    3 C11  C16  H10
CONECT      N5     3 C11  C10  N4
CONECT      N4     2 C8   N5
CONECT      N6     3 C7   C10  H11
CONECT      O1     1 C7
CONECT      C2     3 N1   C1   H12
CONECT      C1     3 C4   C2   H13
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 C1
END   
HET    15V             38
HETNAM     15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo
HETNAM   2 15V [1,5-a]pyrimidine-3-carboxamide
FORMUL      15V    C17 H13 Cl1 N6 O1

RESIDUE   15W     32
CONECT      CAS    4 OAR  H1   H2   H3
CONECT      OAR    2 CAS  CAP
CONECT      CAP    3 OAR  CAO  CAL
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAL    3 CAP  CAM  H6
CONECT      CAM    3 CAL  CAK  H7
CONECT      CAK    3 CAN  CAM  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  H8
CONECT      CAB    3 CAA  OAT  CAC
CONECT      OAT    2 CAB  H9
CONECT      CAC    3 CAB  CAD  H10
CONECT      CAD    3 CAC  CAE  H11
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  H12
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAL
CONECT      H7     1 CAM
CONECT      H8     1 CAA
CONECT      H9     1 OAT
CONECT      H10    1 CAC
CONECT      H11    1 CAD
CONECT      H12    1 CAH
END   
HET    15W             32
HETSYN     15W 7-hydroxy-4'-methoxyflavone
HETNAM     15W 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
FORMUL      15W    C16 H12 O4

RESIDUE   15X     47
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N47
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  C26
CONECT      C15    3 C14  C16  F59
CONECT      C16    3 C1   C15  C17
CONECT      C17    3 C16  C18  O43
CONECT      C18    3 C13  C17  H18
CONECT      C26    4 C14  C28  H26 H26A
CONECT      C28    3 C26  C30  C34
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  N51
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C28  C33  H34
CONECT      C43    4 O43  H43 H43A H43B
CONECT      O43    2 C17  C43
CONECT      N47    3 C3   O49  O51
CONECT      O49    1 N47
CONECT      N51    3 C32  C53 HN51
CONECT      O51    1 N47
CONECT      C53    3 N51  N55  O57
CONECT      N55    3 C53 HN55 HN5A
CONECT      O57    1 C53
CONECT      F59    1 C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT     HN51    1 N51
CONECT     HN55    1 N55
CONECT     HN5A    1 N55
END   
HET    15X             47
HETNAM     15X 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl]
HETNAM   2 15X phenyl}urea
FORMUL      15X    C21 H18 F1 N3 O4

RESIDUE   15Y     28
CONECT      S      4 O1   O2   C8   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     4 C2   N    H1   H2
CONECT      C2     4 C1   C3   C10  H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H9   H10  H11
CONECT      N      3 C1   C9   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 N
CONECT      O3     2 S    HXT
CONECT      HXT    1 O3
END   
HET    15Y             28
HETNAM     15Y (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic ac
HETNAM   2 15Y id
FORMUL      15Y    C10 H13 N1 O3 S1

RESIDUE   15Z     30
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAT  CAP
CONECT      OAT    2 CAL  H2
CONECT      CAP    3 CAL  OAS  CAO
CONECT      OAS    2 CAP  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAJ
CONECT      CAJ    3 CAK  OAG  CAI
CONECT      OAG    2 CAJ  CAF
CONECT      CAF    3 OAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  OAR  CAC
CONECT      OAR    2 CAB  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAH
CONECT      CAH    3 CAE  OAQ  CAI
CONECT      OAQ    1 CAH
CONECT      CAI    3 CAJ  CAH  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAT
CONECT      H3     1 OAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 OAR
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAI
END   
HET    15Z             30
HETSYN     15Z 7,3',4'-Trihydroxyflavone
HETNAM     15Z 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
FORMUL      15Z    C15 H10 O5

RESIDUE   160     59
CONECT      O35    1 C18
CONECT      C18    3 O35  C19  N17
CONECT      C19    3 C18  S20  C23
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  S24  C22
CONECT      S24    4 C21  O33  O34  C25
CONECT      O33    1 S24
CONECT      O34    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  S14 H151 H152
CONECT      S14    2 C15  S13
CONECT      S13    2 S14  C12
CONECT      C12    4 S13  C8  H121 H122
CONECT      C8     3 C12  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   S5
CONECT      S5     4 C6   O27  O28  N4
CONECT      O27    1 S5
CONECT      O28    1 S5
CONECT      N4     3 S5   C3   H4
CONECT      C3     4 N4   C2   C29  H3
CONECT      C2     3 C3   O26  C1
CONECT      O26    1 C2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C29    4 C3   C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 O31
END   
HET    160             59
HETNAM     160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO
HETNAM   2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P
HETNAM   3 160 ENTANOIC ACID
FORMUL      160    C20 H24 N2 O8 S5

RESIDUE   161     52
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   O24  C3
CONECT      O24    1 C2
CONECT      C3     4 C2   C25  N4   H3
CONECT      C25    4 C3   C26 H251 H252
CONECT      C26    3 C25  O28  O27
CONECT      O28    2 C26  H28
CONECT      O27    1 C26
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O29  C6
CONECT      O29    1 C5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C12
CONECT      C12    4 C9   N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O30  O31  C15
CONECT      O30    1 S14
CONECT      O31    1 S14
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O23  C17
CONECT      O23    2 C18  H23
CONECT      C17    3 C16  C18  C21
CONECT      C21    3 C17  O32  O22
CONECT      O32    2 C21  H32
CONECT      O22    1 C21
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H32    1 O32
END   
HET    161             52
HETNAM     161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF
HETNAM   2 161 AMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      161    C20 H20 N2 O9 S1

RESIDUE   162     65
CONECT      C12    3 O1   C13  N4
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      O      1 C7
CONECT      C7     3 O    C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C12  C8   C11
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C4
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 N2   C5   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C3   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C7   C6   HN3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
END   
HET    162             65
HETNAM     162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-
HETNAM   2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 162 AMINO)-ACETIC ACID
FORMUL      162    C23 H32 N6 O4

RESIDUE   163     65
CONECT      C12    3 O1   C13  N4
CONECT      O1     1 C12
CONECT      C13    4 C12  C14  N5   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C15  C19 H201 H202
CONECT      N5     3 C13  C21  H5
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    3 C21  O2   O3
CONECT      O2     2 C22  HO2
CONECT      O3     1 C22
CONECT      O      1 C7
CONECT      C7     3 O    C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     3 C12  C8   C11
CONECT      N      2 C    H
CONECT      C      3 N    N1   C1
CONECT      N1     3 C   H11A  H12
CONECT      C1     3 C    N2   C3
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C7   C6   HN3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H5     1 N5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H      1 N
CONECT     H11A    1 N1
CONECT      H12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
END   
HET    163             65
HETNAM     163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-
HETNAM   2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL
HETNAM   3 163 AMINO)-ACETIC ACID
FORMUL      163    C23 H32 N6 O4

RESIDUE   164     29
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C2
CONECT      O2     2 C7   HO2
CONECT      C2     4 C7   C3   C1   H2
CONECT      C3     4 C2   C4   O9   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O9     2 C3   HO9
CONECT      C1     3 C2   C6   C8
CONECT      C8     3 C1   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O5   O4
CONECT      O5     2 C11  HO5
CONECT      O4     1 C11
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO5    1 O5
END   
HET    164             29
HETNAM     164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA
HETNAM   2 164 RBOXYLIC ACID
FORMUL      164    C11 H12 O6

RESIDUE   165     74
CONECT      C7     4 S8   C5   H71  H72
CONECT      S8     4 C7   O36  O37  N9
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      O36    1 S8
CONECT      O37    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C18  C11  H10
CONECT      C18    3 C10  O38  N19
CONECT      O38    1 C18
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C17    4 C12  C16 H171 H172
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N19    3 C18  C23  C20
CONECT      C23    4 N19  C24  C22  H23
CONECT      C24    3 C23  O39  N25
CONECT      O39    1 C24
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 N19  C21 H201 H202
CONECT      N25    3 C24  C26  H25
CONECT      C26    3 N25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  S34  C29
CONECT      S34    2 C30  C33
CONECT      C33    3 S34  N35  N32
CONECT      N35    3 C33 H351 H352
CONECT      N32    2 C33  C29
CONECT      C29    3 C30  N32  C28
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H151    1 C15
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H31    1 C31
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    165             74
HETNAM     165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE
HETNAM   2 165 NZOTHIAZOL-6-YL)PROLINAMIDE
FORMUL      165    C28 H35 N5 O4 S2

RESIDUE   166     54
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8A
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C37  C44  C8
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C6   H45
CONECT      C6     3 C45  C7   O54
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C43  C7   H8
CONECT      O54    2 C6   H54
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8A    1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H54    1 O54
CONECT      H16    1 C16
END   
HET    166             54
HETSYN     166 GR166081
HETNAM     166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN
HETNAM   2 166 -1-YL]-HEXANOIC ACID
FORMUL      166    C22 H26 N2 O4

RESIDUE   167     57
CONECT      C1     4 C2   C16  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C5   H62  H61
CONECT      N7     2 C5   HN7
CONECT      O8     1 C15
CONECT      O8A    2 C15  H8
CONECT      O9     2 C13  H9
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C39
CONECT      C12    3 C10  C11  C36
CONECT      C13    4 O9   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C36    3 C12  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C11  C38  H39
CONECT      C43    3 C38  C44  C6
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C24  O54
CONECT      C24    3 C45  C25  H24
CONECT      C25    3 C24  C6   H25
CONECT      C6     3 C43  C25  H6
CONECT      C53    4 O54 H533 H532 H531
CONECT      O54    2 C45  C53
CONECT      C16    4 C1   C10  C15  H16
CONECT      C15    3 O8   O8A  C16
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 O8A
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H6     1 C6
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT      H16    1 C16
END   
HET    167             57
HETSYN     167 GR167088
HETNAM     167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN
HETNAM   2 167 -1-YL]-HEXANOIC ACID
FORMUL      167    C23 H28 N2 O4

RESIDUE   168     59
CONECT      C2     4 C1   H21  H22  H23
CONECT      C1     3 C2   O1   OP1
CONECT      O1     1 C1
CONECT      OP1    2 C1   CP2
CONECT      CP2    4 OP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  NP4 HP31 HP32
CONECT      NP4    3 CP3  CP5  HP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  NP8 HP71 HP72
CONECT      NP8    3 CP7  CP9  HP8
CONECT      CP9    3 NP8  OP9  CPA
CONECT      OP9    1 CP9
CONECT      CPA    4 CP9  OPA  CPB  HPA
CONECT      OPA    2 CPA HPA0
CONECT      CPB    4 CPA  CPD  CPE  CPC
CONECT      CPD    4 CPB HPD1 HPD2 HPD3
CONECT      CPE    4 CPB HPE1 HPE2 HPE3
CONECT      CPC    4 CPB  OA6 HPC1 HPC2
CONECT      OA6    2 CPC  CT1
CONECT      CT1    3 OA6  OT1  CT2
CONECT      OT1    1 CT1
CONECT      CT2    4 CT1  CT3  CT4  CT5
CONECT      CT3    4 CT2 HT31 HT32 HT33
CONECT      CT4    4 CT2 HT41 HT42 HT43
CONECT      CT5    4 CT2 HT51 HT52 HT53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 NP4
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT      HP8    1 NP8
CONECT      HPA    1 CPA
CONECT     HPA0    1 OPA
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HPD3    1 CPD
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPE3    1 CPE
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     HT51    1 CT5
CONECT     HT52    1 CT5
CONECT     HT53    1 CT5
END   
HET    168             59
HETNAM     168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
FORMUL      168    C18 H32 N2 O7

RESIDUE   169     63
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C1   C3   C4   N7
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      N1     3 C5   C7   C18
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 O1   N2   N3
CONECT      O1     1 C9
CONECT      N2     3 C6   C8   C9
CONECT      C10    4 C11  C12  C13  H10
CONECT      C11    3 C10  O2   H11
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 C10  N3   C17  H12
CONECT      O2     1 C11
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  HN4
CONECT      C16    3 N4   N5   N6
CONECT      N5     3 C16 HN51 HN55
CONECT      N6     2 C16  HN6
CONECT      C17    3 C12  O3   O4
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      C18    3 N1   O5   N7
CONECT      O5     1 C18
CONECT      N7     3 C2   C18  HN7
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN55    1 N5
CONECT      HN6    1 N6
CONECT      HO3    1 O3
CONECT      HN7    1 N7
END   
HET    169             63
HETNAM     169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU
HETNAM   2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID
FORMUL      169    C18 H33 N7 O5

RESIDUE   16A     62
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     4 C16  C17  C18  C19
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 N1  H181 H182 H183
CONECT      C19    4 N1  H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    16A             62
HETNAM     16A CETYL-TRIMETHYL-AMMONIUM
FORMUL      16A    C19 H42 N1 1+

RESIDUE   16B     36
CONECT      OAA    1 PAE
CONECT      PAE    4 OAA  OAD  OAF  O5'
CONECT      OAD    2 PAE  H1
CONECT      OAF    2 PAE  H2
CONECT      O5'    2 PAE  C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  NAM  H10
CONECT      NAM    3 C1'  CAL  CAN
CONECT      CAL    3 NAM  OAK  NAG
CONECT      OAK    1 CAL
CONECT      NAG    2 CAL  CAH
CONECT      CAN    3 NAM  CAI  H11
CONECT      CAI    3 CAN  CAH  H12
CONECT      CAH    3 NAG  CAI  NAB
CONECT      NAB    3 CAH  OAC  H13
CONECT      OAC    2 NAB  H14
CONECT      H1     1 OAD
CONECT      H2     1 OAF
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 CAN
CONECT      H12    1 CAI
CONECT      H13    1 NAB
CONECT      H14    1 OAC
END   
HET    16B             36
HETNAM     16B N-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      16B    C9 H14 N3 O9 P1

RESIDUE   16C    105
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    16C            105
HETSYN     16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R
HETSYN   2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)
HETSYN   3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE
FORMUL      16C    C34 H67 N1 O3

RESIDUE   16D     24
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N2   H61  H62
CONECT      N2     3 C6  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    16D             24
HETSYN     16D 1,6-DIAMINOHEXANE
HETNAM     16D HEXANE-1,6-DIAMINE
FORMUL      16D    C6 H16 N2

RESIDUE   16E     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C12
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05  C09  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  OXT
CONECT      O08    1 C07
CONECT      C09    3 C04  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H11
CONECT      C12    4 C02  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      OXT    2 C07  HXT
CONECT      H03    1 N03
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HXT    1 OXT
CONECT      H11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
END   
HET    16E             66
HETNAM     16E N-(16-Carboxyhexadecanoyl)-L-glutamic acid
FORMUL      16E    C21 H37 N1 O7

RESIDUE   16F     43
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     2 C11  HO7
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    16F             43
HETSYN     16F 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 16F icarbazone
HETNAM     16F N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 16F onothioyl)-beta-D-glucopyranosylamine
FORMUL      16F    C14 H19 N3 O6 S1

RESIDUE   16G     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O7     1 C7
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    16G             35
HETNAM     16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE
FORMUL      16G    C8 H16 N1 O9 P1

RESIDUE   16H     75
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    16H             75
HETNAM     16H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]h
HETNAM   2 16H exadecanamide
FORMUL      16H    C26 H45 N1 O3

RESIDUE   16I     38
CONECT      O      1 C4
CONECT      C4     3 O    C3   N
CONECT      C3     3 C4   C1   S
CONECT      C1     3 C3   C    H1
CONECT      C      3 C1   C19  HA
CONECT      N      3 C4   C5   H
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C11
CONECT      C11    3 C8   N2   N1
CONECT      N2     3 C11  C18  H2
CONECT      C18    3 N2   O1   C17
CONECT      O1     1 C18
CONECT      C19    3 C    S    H19
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C18  C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      S      2 C3   C19
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      HA     1 C
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    16I             38
HETNAM     16I N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE
HETNAM   2 16I -2-CARBOXAMIDE
FORMUL      16I    C19 H13 N3 O2 S1

RESIDUE   16J     41
CONECT      CAI    4 CAG  NAS  H1   H2
CONECT      CAG    4 CAI  OAO  H3   H4
CONECT      OAO    2 CAG  CAH
CONECT      CAH    4 OAO  CAJ  H5   H6
CONECT      CAJ    4 CAH  NAS  H7   H8
CONECT      NAS    3 CAI  CAJ  CAP
CONECT      CAP    3 NAS  OAA  NAT
CONECT      OAA    1 CAP
CONECT      NAT    3 CAP  CAL  CAK
CONECT      CAL    4 NAT  CAN  H9   H10
CONECT      CAN    4 CAL  NAU  H11  H12
CONECT      CAK    4 NAT  CAM  H13  H14
CONECT      CAM    4 CAK  NAU  H15  H16
CONECT      NAU    3 CAN  CAM  CAR
CONECT      CAR    3 NAU  CAE  CAF
CONECT      CAE    3 CAR  CAC  H17
CONECT      CAC    3 CAE  CAQ  H18
CONECT      CAQ    3 CAC  CLA  CAD
CONECT      CLA    1 CAQ
CONECT      CAD    3 CAQ  CAF  H19
CONECT      CAF    3 CAR  CAD  H20
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAE
CONECT      H18    1 CAC
CONECT      H19    1 CAD
CONECT      H20    1 CAF
END   
HET    16J             41
HETNAM     16J [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)metha
HETNAM   2 16J none
FORMUL      16J    C15 H20 Cl1 N3 O2

RESIDUE   16K     36
CONECT      S      2 C1   C13
CONECT      C1     3 S    C2   C12
CONECT      N1     2 C2   C3
CONECT      O1     1 N4
CONECT      C2     3 C1   N1   C5
CONECT      N2     2 C3   C4
CONECT      O2     1 N4
CONECT      C3     3 N1   N2   N3
CONECT      N3     3 C3   C6   HN3
CONECT      C4     3 N2   C5   H4
CONECT      N4     3 O1   O2   C8
CONECT      C5     3 C2   C4   H5
CONECT      N5     2 C12  C13
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C1   N5   C15
CONECT      C13    3 S    N5   C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    16K             36
HETNAM     16K 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyri
HETNAM   2 16K midin-2-amine
FORMUL      16K    C15 H13 N5 O2 S1

RESIDUE   16L     41
CONECT      CAB    4 CAQ  H1   H2   H3
CONECT      CAQ    3 CAB  CAL  CAV
CONECT      CAL    3 CAQ  CAT  H4
CONECT      CAV    3 CAQ  OAE  CAR
CONECT      OAE    2 CAV  H5
CONECT      CAR    3 CAV  CAC  CAM
CONECT      CAC    4 CAR  H6   H7   H8
CONECT      CAM    3 CAR  CAT  H9
CONECT      CAT    3 CAL  CAM  CAH
CONECT      CAH    3 CAT  CAG  H10
CONECT      CAG    3 CAH  CAS  H11
CONECT      CAS    3 CAG  CAN  CAJ
CONECT      CAN    3 CAS  CAU  H12
CONECT      CAJ    3 CAS  CAI  H13
CONECT      CAI    3 CAJ  CAK  H14
CONECT      CAK    3 CAI  CAU  H15
CONECT      CAU    3 CAN  CAK  NAO
CONECT      NAO    3 CAU  CAP  H16
CONECT      CAP    3 NAO  OAD  CAF
CONECT      OAD    1 CAP
CONECT      CAF    3 CAP  CAA  H17
CONECT      CAA    3 CAF  H19  H20
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAL
CONECT      H5     1 OAE
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAM
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAN
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
CONECT      H15    1 CAK
CONECT      H16    1 NAO
CONECT      H17    1 CAF
CONECT      H19    1 CAA
CONECT      H20    1 CAA
END   
HET    16L             41
HETNAM     16L N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 16L l}prop-2-enamide
FORMUL      16L    C19 H19 N1 O2

RESIDUE   16M     19
CONECT      C9     4 C8   H1   H2   H3
CONECT      C8     4 C9   S7   H4   H5
CONECT      S7     2 C8   C4
CONECT      C4     3 S7   C3   C5
CONECT      C3     3 C4   C2   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C1   H8
CONECT      C1     3 C6   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C1
CONECT      H10    1 C2
END   
HET    16M             19
HETSYN     16M "ethy lphenyl sulfide"
HETNAM     16M (ethylsulfanyl)benzene
FORMUL      16M    C8 H10 S1

RESIDUE   16N     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C9     4 C8   C5   H7   H8
CONECT      C5     3 C6   C9   C4
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C4
CONECT      H10    1 C3
END   
HET    16N             19
HETSYN     16N indan
HETNAM     16N 2,3-dihydro-1H-indene
FORMUL      16N    C9 H10

RESIDUE   16O     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      BR1    1 C12
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 BR1  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    16O             42
HETSYN     16O 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 16O arbazone
HETNAM     16O N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbon
HETNAM   2 16O othioyl)-beta-D-glucopyranosylamine
FORMUL      16O    C14 H18 Br1 N3 O5 S1

RESIDUE   16P     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H51  H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    16P             50
HETNAM     16P 3,6,9,12,15,18-HEXAOXAICOSANE
FORMUL      16P    C14 H30 O6

RESIDUE   16Q     19
CONECT      C9     4 C8   H1   H2   H3
CONECT      C8     4 C9   O7   H4   H5
CONECT      O7     2 C8   C1
CONECT      C1     3 O7   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     3 C1   C5   H7
CONECT      C5     3 C6   C4   H8
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C3
END   
HET    16Q             19
HETNAM     16Q ethoxybenzene
FORMUL      16Q    C8 H10 O1

RESIDUE   16R     16
CONECT      C8     4 S7   H1   H2   H3
CONECT      S7     2 C8   C4
CONECT      C4     3 S7   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C2
END   
HET    16R             16
HETNAM     16R (methylsulfanyl)benzene
FORMUL      16R    C7 H8 S1

RESIDUE   16S     29
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAR  CAP
CONECT      OAR    2 CAL  H2
CONECT      CAP    3 CAL  OAS  CAO
CONECT      OAS    2 CAP  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAJ
CONECT      CAJ    3 CAK  OAG  CAI
CONECT      OAG    2 CAJ  CAF
CONECT      CAF    3 OAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAC  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAH
CONECT      CAH    3 CAE  OAQ  CAI
CONECT      OAQ    1 CAH
CONECT      CAI    3 CAJ  CAH  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAR
CONECT      H3     1 OAS
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAI
END   
HET    16S             29
HETSYN     16S 3',4'-Dihydroxyflavone
HETNAM     16S 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
FORMUL      16S    C15 H10 O4

RESIDUE   16T     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   N4   H4
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   H5
CONECT      C8     3 C2   N7   O9
CONECT      O9     1 C8
CONECT      C10    4 N4   C11  C15  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  C15  S16
CONECT      C15    4 C10  N14  H13  H14
CONECT      S16    4 N14  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C24
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C23  O33
CONECT      C23    3 C22  C24  O25
CONECT      C24    3 C19  C23  H17
CONECT      O25    2 C23  C26
CONECT      C26    3 O25  C27  C31
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  CL1
CONECT      C31    3 C26  C30  H21
CONECT      CL1    1 C30
CONECT      O33    2 C22  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 O33
END   
HET    16T             55
HETNAM     16T 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfony
HETNAM   2 16T l}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
FORMUL      16T    C22 H22 Cl1 N3 O6 S1

RESIDUE   16U     48
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C10    4 C15  C11  H10 H10A
CONECT      C11    4 C10  C12  C18  H11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    16U             48
HETNAM     16U N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
FORMUL      16U    C18 H25 Cl1 N2 O2

RESIDUE   16V     38
CONECT      OAC    1 CAO
CONECT      CAO    3 OAC  OAD  CAS
CONECT      OAD    2 CAO  H1
CONECT      CAS    3 CAO  CAH  CAG
CONECT      CAH    3 CAS  CAT  H2
CONECT      CAG    3 CAS  CAF  H3
CONECT      CAF    3 CAG  CAR  H4
CONECT      CAR    3 CAF  FAE  CAT
CONECT      FAE    1 CAR
CONECT      CAT    3 CAH  CAR  OAN
CONECT      OAN    2 CAT  CAJ
CONECT      CAJ    4 OAN  CAI  H5   H6
CONECT      CAI    4 CAJ  CAK  H7   H8
CONECT      CAK    4 CAI  CAU  H9   H10
CONECT      CAU    3 CAK  CAP  CAQ
CONECT      CAP    3 CAU  CAA  NAL
CONECT      CAA    4 CAP  H11  H12  H13
CONECT      NAL    3 CAP  NAM  H14
CONECT      NAM    2 NAL  CAQ
CONECT      CAQ    3 CAU  NAM  CAB
CONECT      CAB    4 CAQ  H15  H16  H17
CONECT      H1     1 OAD
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 NAL
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
END   
HET    16V             38
HETNAM     16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoroben
HETNAM   2 16V zoic acid
FORMUL      16V    C15 H17 F1 N2 O3

RESIDUE   16W     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 N2   N4   H3
CONECT      C8     3 C9   N2   N5
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   N4   N3
CONECT      C11    3 C9   C12  N1
CONECT      C12    4 C11  O2   H4   H5
CONECT      C13    4 O1   C17  H6   H7
CONECT      C14    4 C15  O1   H8   H9
CONECT      C15    4 C14  C16  H10  H11
CONECT      C16    4 C15  N5   C17  H12
CONECT      N2     2 C7   C8
CONECT      N4     2 C7   C10
CONECT      N5     3 C8   C16  N1
CONECT      N1     2 C11  N5
CONECT      N3     3 C10  H13  H14
CONECT      O2     2 C2   C12
CONECT      O1     2 C13  C14
CONECT      C17    4 C13  C16  H15  H16
CONECT      C4     3 C3   C5   H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 C1   C5   CL1
CONECT      CL1    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C7
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 N3
CONECT      H14    1 N3
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C4
CONECT      H18    1 C5
END   
HET    16W             43
HETNAM     16W 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl
HETNAM   2 16W )-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      16W    C17 H18 Cl1 N5 O2

RESIDUE   16X     35
CONECT      N7A    3 C3A H7A1 H7A2
CONECT      C3A    3 N7A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C3A  C5A
CONECT      C5A    3 C1A  S4A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C1B  H7
CONECT      C1B    3 N7   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  N7B  C4B
CONECT      N7B    3 C3B  O8B  O9B
CONECT      O8B    2 N7B  O9B
CONECT      O9B    2 N7B  O8B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  H5B
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
END   
HET    16X             35
HETNAM     16X 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin
HETNAM   2 16X -3-ylphenyl)pyrimidin-2-amine
FORMUL      16X    C14 H12 N6 O2 S1

RESIDUE   16Y     51
CONECT      O19    1 C17
CONECT      C17    3 O19  O18  C16
CONECT      O18    2 C17  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H31
CONECT      C13    4 C14  C12  H7   H32
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  C10  H10  H11
CONECT      C10    4 C11  C1   H12  H13
CONECT      C1     4 C10  C2   H14  H15
CONECT      C2     4 C1   C3   H16  H17
CONECT      C3     4 C2   C4   H18  H19
CONECT      C4     4 C3   C5   H20  H21
CONECT      C5     4 C4   C6   H22  H23
CONECT      C6     4 C5   C7   H24  H25
CONECT      C7     4 C6   C8   H26  H27
CONECT      C8     4 C7   O9   H28  H29
CONECT      O9     2 C8   H30
CONECT      H1     1 O18
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 O9
CONECT      H31    1 C14
CONECT      H32    1 C13
END   
HET    16Y             51
HETNAM     16Y 16-hydroxyhexadecanoic acid
FORMUL      16Y    C16 H32 O3

RESIDUE   16Z     36
CONECT      CAQ    4 OAP  H1   H2   H3
CONECT      OAP    2 CAQ  CAM
CONECT      CAM    3 OAP  CAN  CAL
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAJ  H5
CONECT      CAL    3 CAM  CAK  H6
CONECT      CAK    3 CAL  CAJ  H7
CONECT      CAJ    3 CAO  CAK  CAE
CONECT      CAE    4 CAJ  CAG  NAH  H8
CONECT      CAG    4 CAE  OAD  CAA  H9
CONECT      OAD    2 CAG  H10
CONECT      CAA    4 CAG  OAC  CAF  H11
CONECT      OAC    2 CAA  H12
CONECT      CAF    4 CAA  CAB  NAH  H13
CONECT      CAB    4 CAF  H14  H15  H16
CONECT      NAH    3 CAE  CAF  CAI
CONECT      CAI    4 NAH  H18  H19  H20
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAL
CONECT      H7     1 CAK
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 OAD
CONECT      H11    1 CAA
CONECT      H12    1 OAC
CONECT      H13    1 CAF
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 CAI
END   
HET    16Z             36
HETSYN     16Z 4-epi-(+)-Codonopsinine
HETNAM     16Z (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidi
HETNAM   2 16Z ne-3,4-diol
FORMUL      16Z    C13 H19 N1 O3

RESIDUE   170     54
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   N1   C11
CONECT      N1     3 C2   C4   O1
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1   F1   F2
CONECT      C1     4 C11  N18  H11  H12
CONECT      N18    3 C1   C21  HN1
CONECT      C21    3 N18  C22  N3
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  CL2
CONECT      C25    3 C24  N3   H25
CONECT      N3     2 C21  C25
CONECT      O28    1 C22
CONECT      CL2    1 C24
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  C50
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  CL1
CONECT      C45    3 C44  C47  H45
CONECT      C50    3 C40  C47  N11
CONECT      C47    3 C45  C50  H47
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      CL1    1 C44
CONECT      O1     1 N1
CONECT      N14    2 N13  C46
CONECT      N13    2 N14  N12
CONECT      N12    2 N13  N11
CONECT      N11    3 C50  N12  C46
CONECT      C46    3 N14  N11  H46
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N18
CONECT      H25    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H46    1 C46
END   
HET    170             54
HETNAM     170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET
HETNAM   2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET
HETNAM   3 170 RAZOL-1-YL)BENZYL]ACETAMIDE
FORMUL      170    C21 H17 Cl2 F2 N9 O3

RESIDUE   171     24
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  N
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C1'  C1   HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
END   
HET    171             24
HETNAM     171 2-PHENYLAMINO-ETHANESULFONIC ACID
FORMUL      171    C8 H11 N1 O3 S1

RESIDUE   172     18
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  N14
CONECT      N12    3 C4   C11  H12
CONECT      N14    3 C11 H141 H142
CONECT      O17    2 C1   H17
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H12    1 N12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H17    1 O17
END   
HET    172             18
HETNAM     172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE
FORMUL      172    C7 H7 N3 O1

RESIDUE   173     17
CONECT      O1B    2 C1   HOX
CONECT      C1     3 O1B  O1A  C2
CONECT      O1A    1 C1
CONECT      C2     3 C1   O2   C1G
CONECT      O2     1 C2
CONECT      C1G    3 C2   C2D  C1D
CONECT      C2D    3 C1G  C2E  H2D
CONECT      C2E    3 C2D  C3   H2E
CONECT      C3     3 C2E  C1E  H3
CONECT      C1E    3 C3   C1D  H1E
CONECT      C1D    3 C1G  C1E  H1D
CONECT      HOX    1 O1B
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT      H3     1 C3
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
END   
HET    173             17
HETSYN     173 OXO(PHENYL)ACETIC ACID
HETNAM     173 BENZOYL-FORMIC ACID
FORMUL      173    C8 H6 O3

RESIDUE   174     15
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O1   O2
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    174             15
HETNAM     174 4-CHLORO-BENZOIC ACID
FORMUL      174    C7 H5 Cl1 O2

RESIDUE   175     31
CONECT      N      3 C0   H    H2
CONECT      C0     4 N    C2   CB   HC0
CONECT      C2     4 C0   N2   N0   HC2
CONECT      CB     4 C0   HB1  HB2  HB3
CONECT      N2     3 C2   C3  HN2A
CONECT      C3     4 N2   C5   C4   H3
CONECT      C5     3 C3   O6   N0
CONECT      O6     1 C5
CONECT      C4     4 C3   N5   H41  H42
CONECT      N0     3 C2   C5   CA
CONECT      CA     4 N0   C    HA1  HA2
CONECT      N5     3 C4  HN51 HN52
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC0    1 C0
CONECT      HC2    1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HXT    1 OXT
END   
HET    175             31
HETNAM     175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
FORMUL      175    C8 H16 N4 O3

RESIDUE   176     61
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CE2  CG1  HD2
CONECT      CG1    3 CD1  CD2  CB0
CONECT      CB0    4 CG1  CA0  CG2  HB0
CONECT      CA0    4 CB0  C0   N0   HA0
CONECT      C0     3 CA0  O0   N
CONECT      O0     1 C0
CONECT      N0     3 CA0 HN01 HN02
CONECT      CG2    3 CB0  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      CE4    3 CZ2  CD4  HE4
CONECT      CD4    3 CG2  CE4  HD4
CONECT      N      3 C0   CA   CD
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG  HD1A HD2A
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   CB' HA11 HA12
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  CL1
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL2
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL1    1 CG'
CONECT      CL2    1 CDB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB0    1 CB0
CONECT      HA0    1 CA0
CONECT     HN01    1 N0
CONECT     HN02    1 N0
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HE4    1 CE4
CONECT      HD4    1 CD4
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HN'    1 N'
CONECT     HA11    1 CA'
CONECT     HA12    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
END   
HET    176             61
HETNAM     176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX
HETNAM   2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE
FORMUL      176    C27 H27 Cl2 N3 O2

RESIDUE   177     68
CONECT      N0     3 CA0  H01  H02
CONECT      CA0    4 N0   CB0  C0   HA0
CONECT      CB0    4 CA0  CG1  CG2  HB0
CONECT      CG1    4 CB0  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE0 HD11 HD12
CONECT      CE0    4 CD1  CD2 HE01 HE02
CONECT      CD2    4 CE0  CG2 HD21 HD22
CONECT      CG2    4 CB0  CD2 HG21 HG22
CONECT      C0     3 CA0  O0   N
CONECT      O0     1 C0
CONECT      N      3 C0   CA   CD
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      N'     3 C    CA'  H'
CONECT      CA'    4 N'   CB' HA'1 HA'2
CONECT      CB'    3 CA'  CG'  CGB
CONECT      CG'    3 CB'  CD'  OL
CONECT      CD'    3 CG'  CE'  HD'
CONECT      CE'    3 CD'  CDB  HE'
CONECT      CDB    3 CE'  CGB  CL
CONECT      CGB    3 CB'  CDB  HG'
CONECT      CL     1 CDB
CONECT      OL     2 CG'  CF
CONECT      CF     4 OL   CH   HF1  HF2
CONECT      CH     3 CF   OH   N2
CONECT      OH     1 CH
CONECT      N2     3 CH   CM   HN2
CONECT      CM     4 N2   CN   HM1  HM2
CONECT      CN     4 CM   HN1 HN2A  HN3
CONECT      H01    1 N0
CONECT      H02    1 N0
CONECT      HA0    1 CA0
CONECT     HG11    1 CG1
CONECT     HD11    1 CD1
CONECT     HE01    1 CE0
CONECT     HD21    1 CD2
CONECT     HG21    1 CG2
CONECT      HB0    1 CB0
CONECT     HG12    1 CG1
CONECT     HG22    1 CG2
CONECT     HD12    1 CD1
CONECT     HD22    1 CD2
CONECT     HE02    1 CE0
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H'     1 N'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT      HD'    1 CD'
CONECT      HE'    1 CE'
CONECT      HG'    1 CGB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 CN
CONECT     HN2A    1 CN
CONECT      HN3    1 CN
END   
HET    177             68
HETNAM     177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI
HETNAM   2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
FORMUL      177    C24 H35 Cl1 N4 O4

RESIDUE   178     43
CONECT      O      2 C1   HO
CONECT      C1     3 O    C2   C6
CONECT      C2     3 C1   C2A  C3
CONECT      C2A    4 C2   C2B  C2G  H2A
CONECT      C2B    4 C2A H2B1 H2B2 H2B3
CONECT      C2G    4 C2A H2G1 H2G2 H2G3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      2 C4   C4'
CONECT      O'     2 C1'  HO'
CONECT      C1'    3 O'   C2'  C6'
CONECT      C2'    3 C1'  C2X  C3'
CONECT      C2X    4 C2'  C2Y  C2Z  H2X
CONECT      C2Y    4 C2X H2Y1 H2Y2 H2Y3
CONECT      C2Z    4 C2X H2Z1 H2Z2 H2Z3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 S    C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO     1 O
CONECT      H2A    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2G3    1 C2G
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO'    1 O'
CONECT      H2X    1 C2X
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H2Y3    1 C2Y
CONECT     H2Z1    1 C2Z
CONECT     H2Z2    1 C2Z
CONECT     H2Z3    1 C2Z
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    178             43
HETNAM     178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
FORMUL      178    C18 H22 O2 S1

RESIDUE   179     47
CONECT      C18    3 C17  C9   H18
CONECT      C17    3 C18  C16  C12
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C18  C10  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    179             47
HETNAM     179 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyran
HETNAM   2 179 osylamine
FORMUL      179    C18 H20 N2 O7

RESIDUE   17A     67
CONECT      C41    3 C42  C40  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C41  C45  C37
CONECT      C37    3 C40  C38  C36
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C39  C35  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    17A             67
HETNAM     17A (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENY
HETNAM   2 17A L-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORY
HETNAM   3 17A L]PROPANOIC ACID
FORMUL      17A    C26 H31 N2 O6 P1 S1

RESIDUE   17B     38
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      N5     3 C5   C1  H1N3
CONECT      O6     2 C6   H6
CONECT      N1     3 C7  H1N1 H1N2
CONECT      C7     4 C8   N1  H7C1 H7C2
CONECT      C10    4 C9   N2  H101 H102
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      N2     2 C10  C1
CONECT      C1     3 C2   N5   N2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H1N3    1 N5
END   
HET    17B             38
HETNAM     17B (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymeth
HETNAM   2 17B yl)piperidine-3,4,5-triol
FORMUL      17B    C10 H21 N3 O4

RESIDUE   17C     30
CONECT      OAA    2 CAN HOAA
CONECT      OAB    2 CAO HOAB
CONECT      OAC    1 CAN
CONECT      OAD    1 CAO
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAF    3 CAH  CAJ  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAJ    3 CAF  CAQ  HAJ
CONECT      CAK    3 CAG  CAR  HAK
CONECT      CAL    3 CAH  CAS  HAL
CONECT      NAM    3 CAP  CAQ HNAM
CONECT      CAN    3 OAA  OAC  CAR
CONECT      CAO    3 OAB  OAD  CAS
CONECT      CAP    3 CAI  NAM  CAR
CONECT      CAQ    3 CAJ  NAM  CAS
CONECT      CAR    3 CAK  CAN  CAP
CONECT      CAS    3 CAL  CAO  CAQ
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAM    1 NAM
END   
HET    17C             30
HETNAM     17C 2,2'-iminodibenzoic acid
FORMUL      17C    C14 H11 N1 O4

RESIDUE   17D     28
CONECT      OAA    1 CAM
CONECT      OAB    2 CAM HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAI    3 CAE  CAN  HAI
CONECT      CAJ    3 CAF  CAO  HAJ
CONECT      CAK    3 CAG  CAP  HAK
CONECT      CAL    4 CAN  CAO  HAL HALA
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAH  CAI  CAL
CONECT      CAO    3 CAJ  CAL  CAP
CONECT      CAP    3 CAK  CAM  CAO
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    17D             28
HETNAM     17D 2-benzylbenzoic acid
FORMUL      17D    C14 H12 O2

RESIDUE   17F    132
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      C2     4 C1   N1   C3   H2
CONECT      O2     2 P1   HO2
CONECT      C3     3 C2   O4   O5
CONECT      O3     2 C1   P1
CONECT      C4     4 C5   O6   H4   H4A
CONECT      O4     1 C3
CONECT      C5     4 C4   C6   O9   H5
CONECT      O5     2 C3   HO5
CONECT      C6     4 C5   O7   H6   H6A
CONECT      O6     2 P1   C4
CONECT      C7     3 O7   C8   O8
CONECT      O7     2 C6   C7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     1 C7
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C5   C17
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    1 C17
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C1X  H12 H12A
CONECT      C17    3 O9   O10  C18
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C1Y  H20 H20A
CONECT      C1X    4 C12  C2X  H29  H30
CONECT      C1Y    4 C20  C1Z  H31  H32
CONECT      C1Z    4 C1Y  C31  H33  H34
CONECT      C2X    4 C1X  C21  H35  H36
CONECT      C21    3 C2X  C22  H37
CONECT      C22    3 C21  C23  H38
CONECT      C23    4 C22  C24  H39  H40
CONECT      C24    4 C23  C25  H41  H42
CONECT      C25    4 C24  C26  H43  H44
CONECT      C26    4 C25  C27  H45  H46
CONECT      C27    4 C26  C28  H47  H48
CONECT      C28    4 C27  C29  H49  H50
CONECT      C29    4 C28  C30  H51  H52
CONECT      C30    4 C29  H53  H54  H55
CONECT      C31    4 C1Z  C32  H56  H57
CONECT      C32    4 C31  C33  H58  H59
CONECT      C33    3 C32  C34  H60
CONECT      C34    3 C33  C35  H61
CONECT      C35    4 C34  C36  H62  H63
CONECT      C36    4 C35  C37  H64  H65
CONECT      C37    4 C36  C38  H66  H67
CONECT      C38    4 C37  C39  H68  H69
CONECT      C39    4 C38  C40  H70  H71
CONECT      C40    4 C39  C41  H72  H73
CONECT      C41    4 C40  C42  H74  H75
CONECT      C42    4 C41  H76  H77  H78
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
xxCONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H29    1 C1X
CONECT      H30    1 C1X
CONECT      H31    1 C1Y
CONECT      H32    1 C1Y
CONECT      H33    1 C1Z
CONECT      H34    1 C1Z
CONECT      H35    1 C2X
CONECT      H36    1 C2X
CONECT      H37    1 C21
CONECT      H38    1 C22
CONECT      H39    1 C23
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C25
CONECT      H44    1 C25
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 C29
CONECT      H52    1 C29
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C31
CONECT      H57    1 C31
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C33
CONECT      H61    1 C34
CONECT      H62    1 C35
CONECT      H63    1 C35
CONECT      H64    1 C36
CONECT      H65    1 C36
CONECT      H66    1 C37
CONECT      H67    1 C37
CONECT      H68    1 C38
CONECT      H69    1 C38
CONECT      H70    1 C39
CONECT      H71    1 C39
CONECT      H72    1 C40
CONECT      H73    1 C40
CONECT      H74    1 C41
CONECT      H75    1 C41
CONECT      H76    1 C42
CONECT      H77    1 C42
CONECT      H78    1 C42
END   
HET    17F            132
HETSYN     17F 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
HETNAM     17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}ox
HETNAM   2 17F y)(hydroxy)phosphoryl]-L-serine
FORMUL      17F    C42 H78 N1 O10 P1

RESIDUE   17G     47
CONECT      O5     1 C27
CONECT      C27    3 O5   N8   C32
CONECT      N8     3 C27  C19  C23
CONECT      C19    3 N8   C21  C20
CONECT      C21    3 C19  C18  H1
CONECT      C18    3 C21  C15  H2
CONECT      C15    3 C18  C16  H3
CONECT      C20    3 C19  C16  H4
CONECT      C16    3 C15  C20  C24
CONECT      C24    4 C16  F3   F2   F1
CONECT      F3     1 C24
CONECT      F2     1 C24
CONECT      F1     1 C24
CONECT      C32    3 C27  C31  H5
CONECT      C31    3 C32  C26  H6
CONECT      C26    3 C31  C34  C23
CONECT      C34    3 C26  N9   H7
CONECT      N9     2 C34  C29
CONECT      C23    3 N8   C26  C25
CONECT      C25    3 C23  C30  C29
CONECT      C30    3 C25  C33  H8
CONECT      C33    3 C30  C36  C37
CONECT      C36    3 C33  C35  H9
CONECT      C35    3 C36  C29  H10
CONECT      C29    3 N9   C25  C35
CONECT      C37    3 C33  C39  C38
CONECT      C39    3 C37  N10  H11
CONECT      C38    3 C37  C40  H12
CONECT      C40    3 C38  C41  H13
CONECT      C41    3 C40  N10  N43
CONECT      N10    2 C39  C41
CONECT      N43    3 C41  H14  H15
CONECT      H1     1 C21
CONECT      H2     1 C18
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C32
CONECT      H6     1 C31
CONECT      H7     1 C34
CONECT      H8     1 C30
CONECT      H9     1 C36
CONECT      H10    1 C35
CONECT      H11    1 C39
CONECT      H12    1 C38
CONECT      H13    1 C40
CONECT      H14    1 N43
CONECT      H15    1 N43
END   
HET    17G             47
HETNAM     17G 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]be
HETNAM   2 17G nzo[h][1,6]naphthyridin-2(1H)-one
FORMUL      17G    C24 H15 F3 N4 O1

RESIDUE   17H     51
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     3 C3   C5   H4
CONECT      C7     4 C6   C8   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C9     3 C11  C8   C10
CONECT      C11    3 C9   C12  H11
CONECT      C1     4 C2   C10 H11A H12A
CONECT      C3     3 C2   C4   O3
CONECT      C5     3 C4   C6   C10
CONECT      C8     4 C7   C9   C14  H8
CONECT      C10    3 C9   C1   C5
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  C22 H181 H182
CONECT      C22    4 C18 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C17  C21 H201 H202
CONECT      O3     1 C3
CONECT      O17    2 C17  H17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 O17
END   
HET    17H             51
HETNAM     17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-
HETNAM   2 17H 3-ONE
FORMUL      17H    C21 H28 O2

RESIDUE   17J     44
CONECT      C2     3 O1   N10  N1
CONECT      O1     1 C2
CONECT      N10    3 C2   C15  C11
CONECT      C15    4 N10  C14  H2   H3
CONECT      C14    4 C15  N13  H4   H5
CONECT      N13    3 C14  C12  C16
CONECT      C12    4 N13  C11  H6   H7
CONECT      C11    4 N10  C12  H8   H9
CONECT      C16    3 N13  S20  N17
CONECT      S20    2 C16  N19
CONECT      N19    2 S20  C18
CONECT      C18    3 N19  N17  C21
CONECT      N17    2 C16  C18
CONECT      C21    3 C18  C26  C22
CONECT      C26    3 C21  C25  H10
CONECT      C25    3 C26  C24  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C24  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C26
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      C3     3 N1   C4   C7
CONECT      N1     3 C2   C3   H1
CONECT      C4     3 C3   C1   H15
CONECT      C1     3 C4   C5   H16
CONECT      C5     3 C1   N2   H17
CONECT      N2     2 C5   C7
CONECT      C7     3 C3   N2   H18
CONECT      H1     1 N1
CONECT      H15    1 C4
CONECT      H16    1 C1
CONECT      H17    1 C5
CONECT      H18    1 C7
END   
HET    17J             44
HETNAM     17J 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)pipe
HETNAM   2 17J razine-1-carboxamide
FORMUL      17J    C18 H18 N6 O1 S1

RESIDUE   17K     54
CONECT      CAN    3 CAJ  CAY  H1
CONECT      CAJ    3 CAN  CAI  H2
CONECT      CAI    3 CAJ  CAK  H3
CONECT      CAK    3 CAI  CAO  H4
CONECT      CAO    3 CAK  CAY  H5
CONECT      CAY    3 CAN  CAO  CAS
CONECT      CAS    4 CAY  CAX  H6   H7
CONECT      CAX    3 CAS  OAD  OAV
CONECT      OAD    1 CAX
CONECT      OAV    2 CAX  CG1
CONECT      CG1    4 OAV  CB   H8   H9
CONECT      CB     4 CG1  SBE  CG2  CA
CONECT      SBE    3 CB   OAE  OAF
CONECT      OAE    1 SBE
CONECT      OAF    2 SBE  H11
CONECT      CG2    4 CB   H12  H13  H14
CONECT      CA     4 CB   C    N    H15
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H16
CONECT      O      1 C
CONECT      N      3 CA   CBA  H17
CONECT      CBA    3 N    NBD  CAZ
CONECT      NBD    3 CBA  CAQ  CBB
CONECT      CAQ    3 NBD  CAM  H18
CONECT      CAM    3 CAQ  CAL  H19
CONECT      CAL    3 CAM  CAP  H20
CONECT      CAP    3 CAL  CBB  H21
CONECT      CBB    3 NBD  CAP  CAR
CONECT      CAR    3 CBB  CAZ  H22
CONECT      CAZ    3 CBA  CAR  CAH
CONECT      CAH    3 CAZ  OAB  H23
CONECT      OAB    1 CAH
CONECT      H1     1 CAN
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAO
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CG1
CONECT      H9     1 CG1
CONECT      H11    1 OAF
CONECT      H12    1 CG2
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CA
CONECT      H16    1 OXT
CONECT      H17    1 N
CONECT      H18    1 CAQ
CONECT      H19    1 CAM
CONECT      H20    1 CAL
CONECT      H21    1 CAP
CONECT      H22    1 CAR
CONECT      H23    1 CAH
END   
HET    17K             54
HETSYN     17K penam sulfone SA1-204, open form
HETNAM     17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3
HETNAM   2 17K -sulfino-D-valine
FORMUL      17K    C22 H22 N2 O7 S1

RESIDUE   17L     66
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     4 C4   C6   C9   C19
CONECT      C6     3 C1   C5   O14
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  C21
CONECT      C11    3 C10  C12  O35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  O20
CONECT      O14    1 C6
CONECT      C15    3 C1   C16  O17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O17    1 C15
CONECT      O18    2 C2  HO18
CONECT      C19    4 C5   H19 H19A H19B
CONECT      O20    2 C13 HO20
CONECT      C21    3 C10  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      O35    2 C11  C36
CONECT      C36    4 O35  H36 H36A H36B
CONECT      O37    2 C27  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    4 C38  H39 H39A H39B
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    17L             66
HETNAM     17L (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-
HETNAM   2 17L dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo
HETNAM   3 17L [b,d]furan-4-carboxamide
FORMUL      17L    C30 H27 N1 O8

RESIDUE   17M     43
CONECT      CAR    4 CAB HAR1 HAR2 HAR3
CONECT      CAB    4 CAR  CAP  CAD  CAA
CONECT      CAP    4 CAB  CAJ HAP1 HAP2
CONECT      CAJ    4 CAP  CAF HAJ1 HAJ2
CONECT      CAF    3 CAJ  CAG  CAE
CONECT      CAG    3 CAF  CAK  CAH
CONECT      CAK    3 CAG  CAN  HAK
CONECT      CAN    3 CAK  CAO  HAN
CONECT      CAO    3 CAN  OAT  CAL
CONECT      OAT    2 CAO  HAT
CONECT      CAL    3 CAO  CAH  HAL
CONECT      CAH    3 CAG  CAL  CAM
CONECT      CAM    3 CAH  CAI  HAM
CONECT      CAI    3 CAM  CAE  HAI
CONECT      CAE    3 CAF  CAI  CAD
CONECT      CAD    4 CAB  CAE  CAQ  HAD
CONECT      CAQ    4 CAD  CAC HAQ1 HAQ2
CONECT      CAC    4 CAQ  CAA HAC1 HAC2
CONECT      CAA    4 CAB  CAC  CAS  OAU
CONECT      CAS    4 CAA HAS1 HAS2 HAS3
CONECT      OAU    2 CAA  HAU
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAT    1 OAT
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 OAU
END   
HET    17M             43
HETNAM     17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
FORMUL      17M    C19 H22 O2

RESIDUE   17N     37
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      OAC    1 CAY
CONECT      OAD    2 CAO HOAD
CONECT      OAE    2 CAY HOAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAP  CAR  HAI
CONECT      CAJ    3 CAS  CAU  HAJ
CONECT      CAK    4 OAM  OAN  HAK HAKA
CONECT      OAL    2 CAA  CAQ
CONECT      OAM    2 CAK  CAP
CONECT      OAN    2 CAK  CAT
CONECT      CAO    3 OAB  OAD  CAR
CONECT      CAP    3 CAI  OAM  CAT
CONECT      CAQ    3 CAG  OAL  CAU
CONECT      CAR    3 CAI  CAO  CAW
CONECT      CAS    3 CAJ  CAW  CAY
CONECT      CAT    3 OAN  CAP  CAX
CONECT      CAU    3 CAJ  CAQ  CAV
CONECT      CAV    3 CAH  CAU  CAX
CONECT      CAW    3 CAR  CAS  CAX
CONECT      CAX    3 CAT  CAV  CAW
CONECT      CAY    3 OAC  OAE  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    17N             37
HETNAM     17N 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic
HETNAM   2 17N  acid
FORMUL      17N    C18 H12 O7

RESIDUE   17O     31
CONECT      OAC    1 CAN
CONECT      CAN    3 OAC  OAB  CAP
CONECT      OAB    2 CAN  H1
CONECT      CAP    3 CAN  NAK  CAF
CONECT      NAK    3 CAP  CAE  H2
CONECT      CAE    3 NAK  CAO  H3
CONECT      CAF    3 CAP  SAM  H5
CONECT      SAM    2 CAF  CAS
CONECT      CAS    4 SAM  CAO  CAQ  H6
CONECT      CAO    3 CAE  CAS  CAD
CONECT      CAD    3 CAO  OAA  H8
CONECT      OAA    1 CAD
CONECT      CAQ    3 CAS  NAJ  CAG
CONECT      NAJ    2 CAQ  NAT
CONECT      NAT    3 NAJ  CAI  CAR
CONECT      CAI    4 NAT  SAL  H9   H13
CONECT      SAL    2 CAI  CAH
CONECT      CAH    4 SAL  CAR  H10  H11
CONECT      CAR    3 NAT  CAH  CAG
CONECT      CAG    3 CAQ  CAR  H12
CONECT      H1     1 OAB
CONECT      H2     1 NAK
CONECT      H5     1 CAF
CONECT      H6     1 CAS
CONECT      H8     1 CAD
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H3     1 CAE
END   
HET    17O             31
HETNAM     17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4
HETNAM   2 17O ,7-dihydro-1,4-thiazepine-3-carboxylic acid
FORMUL      17O    C12 H11 N3 O3 S2

RESIDUE   17P     53
CONECT      C      3 C1   C3   C8
CONECT      C1     3 C    N    C11
CONECT      N      3 C1   C2   HN
CONECT      C2     3 N    C3   C4
CONECT      C3     3 C    C2   C7
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 C3   N6   N13
CONECT      C8     3 C    C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C4   N20  O
CONECT      N13    3 C7   C14 HN13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  H19 H19A
CONECT      N20    3 C12 HN20 HN2A
CONECT      O      1 C12
CONECT      C21    3 C10  C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    3 C22  N24  C26
CONECT      N24    2 N23  C25
CONECT      C25    3 C21  N24  H25
CONECT      C26    4 N23  H26 H26A H26B
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    17P             53
HETNAM     17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyr
HETNAM   2 17P ido[4,3-b]indole-4-carboxamide
FORMUL      17P    C22 H24 N6 O1

RESIDUE   17R     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N1   H3   H3A
CONECT      N1     3 C3   C4   C14
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C2   C5   S1
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C10  C12  N5
CONECT      C12    3 N3   N4   H12
CONECT      N4     2 C12  C13
CONECT      C13    3 N4   N5   H13
CONECT      N5     2 N3   C13
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  F4
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19  F1   F2   F3
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      F4     1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    17R             51
HETSYN     17R (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fl
HETSYN   2 17R uoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
HETNAM     17R (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-
HETNAM   2 17R {[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine
FORMUL      17R    C20 H19 F4 N5 O2 S1

RESIDUE   17S     46
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     2 C12  C15
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O7   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O7   H15 H15A H15B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    17S             46
HETSYN     17S 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 17S icarbazone
HETNAM     17S N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carb
HETNAM   2 17S onothioyl)-beta-D-glucopyranosylamine
FORMUL      17S    C15 H21 N3 O6 S1

RESIDUE   17T     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C12
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    17T             42
HETNAM     17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 17T nothioyl)-beta-D-glucopyranosylamine
FORMUL      17T    C14 H18 Cl1 N3 O5 S1

RESIDUE   17V     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      N4     3 C2   C5   N8
CONECT      C5     3 N4   N6   C9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H8
CONECT      N8     2 N4   C7
CONECT      C9     3 C5   C10  S13
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  S13  C14
CONECT      S13    2 C9   C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H13  H14
CONECT      C22    4 C11  C21  H15  H16
CONECT      C23    3 C17  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  H17  H18
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C7
CONECT      H9     1 C10
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C18
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 N25
CONECT      H18    1 N25
END   
HET    17V             43
HETNAM     17V 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydroth
HETNAM   2 17V ieno[3,2-d][1]benzoxepine-8-carboxamide
FORMUL      17V    C18 H18 N4 O2 S1

RESIDUE   17W     33
CONECT      C19    3 C18  C14  H1
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C19  C15  O13
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11  H6   H7
CONECT      C11    4 C12  S10  H8   H9
CONECT      S10    2 C11  C8
CONECT      C8     3 S10  N9   N7
CONECT      N9     3 C8   C2   H10
CONECT      C2     3 N9   C3   C1
CONECT      N7     2 C8   C3
CONECT      C3     3 C2   N7   C4
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      H1     1 C19
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N9
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C1
END   
HET    17W             33
HETNAM     17W 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
FORMUL      17W    C15 H14 N2 O1 S1

RESIDUE   17X     90
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAH  H5
CONECT      CAH    3 CAI  CAM  CAG
CONECT      CAG    4 CAH  NAD  H6   H7
CONECT      NAD    3 CAG  CAC  CAB
CONECT      CAC    3 NAD  CAF  CAV
CONECT      CAF    3 CAC  CAE  H8
CONECT      CAE    3 CAF  CAX  H9
CONECT      CAX    3 CAE  CAW  H10
CONECT      CAW    3 CAX  CAV  H11
CONECT      CAV    3 CAC  CAW  NAY
CONECT      NAY    2 CAV  CAB
CONECT      CAB    3 NAD  NAY  NAA
CONECT      NAA    3 CAB  CAR  CAN
CONECT      CAR    4 NAA  CAQ  H12  H13
CONECT      CAQ    4 CAR  CAP  H14  H15
CONECT      CAN    4 NAA  CAO  H16  H17
CONECT      CAO    4 CAN  CAP  H18  H19
CONECT      CAP    4 CAQ  CAO  CAS  H20
CONECT      CAS    3 CAP  OAT  OAU
CONECT      OAT    1 CAS
CONECT      OAU    2 CAS  CBP
CONECT      CBP    4 OAU  CBO  H21  H22
CONECT      CBO    4 CBP  CBQ  NBH  H23
CONECT      CBQ    4 CBO  CBR  CBU  H24
CONECT      CBR    4 CBQ  CBS  H25  H26
CONECT      CBS    4 CBR  NBV  H27  H28
CONECT      NBV    3 CBS  CBT  H29
CONECT      CBT    4 NBV  CBU  H31  H32
CONECT      CBU    4 CBQ  CBT  H33  H34
CONECT      NBH    3 CBO  CBD  CBG
CONECT      CBD    3 NBH  CBE  CBC
CONECT      CBE    3 CBD  CAZ  H35
CONECT      CAZ    3 CBE  CBA  H36
CONECT      CBA    3 CAZ  CBB  H37
CONECT      CBB    3 CBA  CBC  H38
CONECT      CBC    3 CBD  CBB  NBF
CONECT      NBF    2 CBC  CBG
CONECT      CBG    3 NBH  NBF  CBI
CONECT      CBI    3 CBG  CBJ  CBN
CONECT      CBJ    3 CBI  CBK  H39
CONECT      CBK    3 CBJ  CBL  H40
CONECT      CBL    3 CBK  CBM  H41
CONECT      CBM    3 CBL  CBN  H42
CONECT      CBN    3 CBI  CBM  H43
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAF
CONECT      H9     1 CAE
CONECT      H10    1 CAX
CONECT      H11    1 CAW
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CBP
CONECT      H22    1 CBP
CONECT      H23    1 CBO
CONECT      H24    1 CBQ
CONECT      H25    1 CBR
CONECT      H26    1 CBR
CONECT      H27    1 CBS
CONECT      H28    1 CBS
CONECT      H29    1 NBV
CONECT      H31    1 CBT
CONECT      H32    1 CBT
CONECT      H33    1 CBU
CONECT      H34    1 CBU
CONECT      H35    1 CBE
CONECT      H36    1 CAZ
CONECT      H37    1 CBA
CONECT      H38    1 CBB
CONECT      H39    1 CBJ
CONECT      H40    1 CBK
CONECT      H41    1 CBL
CONECT      H42    1 CBM
CONECT      H43    1 CBN
END   
HET    17X             90
HETNAM     17X (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-y
HETNAM   2 17X l)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-c
HETNAM   3 17X arboxylate
FORMUL      17X    C40 H42 N6 O2

RESIDUE   17Z     23
CONECT      C8     3 C13  C9   H1
CONECT      C13    3 C8   O20  C12
CONECT      O20    2 C13  H2
CONECT      C12    3 C13  C17  C11
CONECT      C17    3 C12  C16  H3
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C15  C11  H6
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C11  O19  C9
CONECT      O19    2 C10  H7
CONECT      C9     3 C8   C10  C18
CONECT      C18    4 C9   H8   H9   H10
CONECT      H1     1 C8
CONECT      H2     1 O20
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 O19
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C18
END   
HET    17Z             23
HETSYN     17Z Menadione, bound form
HETNAM     17Z 2-methylnaphthalene-1,4-diol
FORMUL      17Z    C11 H10 O2

RESIDUE   180     60
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     3 C4   C6   S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C14  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      S1     2 C9   C17
CONECT      C17    3 C7   S1   S2
CONECT      S2     2 C5   C17
CONECT      N3     3 C2   S3   HN3
CONECT      S3     4 N3   O4   O5   C18
CONECT      O4     1 S3
CONECT      O5     1 S3
CONECT      C18    3 S3   C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N4   H21
CONECT      N4     2 C21  C22
CONECT      C22    3 C18  N4   H22
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    180             60
HETSYN     180 MERCK L739758
HETNAM     180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-
HETNAM   2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-
HETNAM   3 180 PROPIONIC ACID
FORMUL      180    C22 H26 N4 O5 S3

RESIDUE   181     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SAO
CONECT      SAO    2 CAQ  CAP
CONECT      CAP    3 SAO  CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    181             34
HETNAM     181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,
HETNAM   2 181 4(1H,3H)-DIONE
FORMUL      181    C13 H14 N2 O4 S1

RESIDUE   182     34
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAN HAK1 HAK2
CONECT      OAN    2 CAK  CAL
CONECT      CAL    4 OAN  NAT HAL1 HAL2
CONECT      NAT    3 CAL  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAR  HAM
CONECT      CAR    3 NAM  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  SE
CONECT      SE     2 CAQ  CAP
CONECT      CAP    3 SE   CAH  CAG
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAG    3 CAP  CAE  HAG
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    182             34
HETNAM     182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE
HETNAM   2 182 -2,4(1H,3H)-DIONE
FORMUL      182    C13 H14 N2 O4 Se1

RESIDUE   183     50
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  HAY
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT      HAY    1 CAY
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
END   
HET    183             50
HETNAM     183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI
HETNAM   2 183 MIDINE-2,4(1H,3H)-DIONE
FORMUL      183    C21 H22 N2 O5

RESIDUE   184     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    4 C7   C13  O3   H12
CONECT      O3     2 C12  HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      HO3    1 O3
END   
HET    184             57
HETSYN     184 BMS184394
HETNAM     184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      184    C26 H28 O3

RESIDUE   185     45
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    4 C15  O18 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      O18    2 C18  H18
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H18    1 O18
END   
HET    185             45
HETNAM     185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME
HETNAM   2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
FORMUL      185    C21 H16 Br1 N5 O2

RESIDUE   186     54
CONECT      O34    1 C18
CONECT      C18    3 O34  O26  N17
CONECT      O26    2 C18  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      N17    3 C18  C13  H17
CONECT      C13    4 N17  C16  C12  H13
CONECT      C16    4 C13  C20 H161 H162
CONECT      C20    3 C16  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      C12    3 C13  O19  N11
CONECT      O19    1 C12
CONECT      N11    3 C12  C8   H11
CONECT      C8     4 N11  C14  C7   H8
CONECT      C14    4 C8  H141 H142 H143
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O10  C4
CONECT      O10    1 C5
CONECT      C4     3 C5   O9   H4
CONECT      O9     1 C4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 N11
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    186             54
HETNAM     186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E
HETNAM   2 186 THYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      186    C23 H24 N2 O5

RESIDUE   187     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C20
CONECT      C20    3 C6   N3   N4
CONECT      N3     2 C20  HN3
CONECT      N4     3 C20 HN41 HN42
CONECT      N1     3 C4   N6   C13
CONECT      N6     2 N1   C10
CONECT      N5     3 C7   C8   HN5
CONECT      C7     3 N5   C44  C22
CONECT      C44    3 C7   C14  F4
CONECT      C14    3 C44  C16  H14
CONECT      C16    3 C14  N7   C18
CONECT      N7     3 C16  C9   C15
CONECT      C18    3 C16  C22  H18
CONECT      C22    3 C7   C18  H22
CONECT      C9     3 N7   C23  C27
CONECT      C15    3 N7   N2   H15
CONECT      C23    3 C9   N2   C17
CONECT      N2     2 C15  C23
CONECT      C13    3 N1   C12  C8
CONECT      C12    3 C13  C10  H12
CONECT      C8     3 N5   C13  O3
CONECT      C10    3 N6   C12  C11
CONECT      O3     1 C8
CONECT      C11    4 C10  F1   F3   F2
CONECT      F1     1 C11
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      C17    3 C23  C21  H17
CONECT      C21    3 C17  C25  H21
CONECT      C25    3 C21  C27  H25
CONECT      C27    3 C9   C25  H27
CONECT      F4     1 C44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    187             54
HETNAM     187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-
HETNAM   2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5
HETNAM   3 187 -CARBOXAMIDE
FORMUL      187    C25 H17 F4 N7 O1

RESIDUE   188     36
CONECT      S1     2 C12  C13
CONECT      S2     2 C15  C16
CONECT      O1     2 C1   FE3
CONECT      N1     3 C12  C14  FE3
CONECT      N2     4 C15  C17  C18  FE3
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 S1   N1   C6
CONECT      C13    4 S1   C14 H131 H132
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 S2   N2   C14  H15
CONECT      C16    4 S2   C17 H161 H162
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2  H181 H182 H183
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  FE3
CONECT      FE3    4 O1   N1   N2   O21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    188             36
HETNAM     188 PYOCHELIN FE(III)
FORMUL      188    C14 H14 Fe1 N2 O3 S2

RESIDUE   189     84
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   S10  C3
CONECT      S10    4 C4   O15  O14  N13
CONECT      O15    1 S10
CONECT      O14    1 S10
CONECT      N13    3 S10  C20  C19
CONECT      C20    4 N13  C21 H201 H202
CONECT      C21    4 C20  C25  C22  H21
CONECT      C25    4 C21  C26  C24  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C35  C28
CONECT      C35    3 N27  O46  C36
CONECT      O46    1 C35
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C43  C39
CONECT      C43    3 C38  C45  C42
CONECT      C45    4 C43 H451 H452 H453
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C38  C40  C44
CONECT      C44    4 C39 H441 H442 H443
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C22  H23
CONECT      C22    4 C21  N23 H221 H222
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  C19  C18  H17
CONECT      C19    4 N13  C17 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C34  C30
CONECT      C34    3 C29  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 N23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    189             84
HETNAM     189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT
HETNAM   2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A
HETNAM   3 189 CETAMIDE
FORMUL      189    C33 H43 N3 O4 S1

RESIDUE   18A     43
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     3 C2   O4   N5
CONECT      C4     3 C5   C13  C17
CONECT      O4     1 C3
CONECT      C5     3 C4   C14  H3
CONECT      C6     3 C7   N5   C11
CONECT      C7     3 C6   C8   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C8     3 C7   C9   H8
CONECT      N5     3 C3   C6   H9
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C4   C12  H13
CONECT      C14    3 C5   C15  C21
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C4   C16  H14
CONECT      O18    2 C15  H15
CONECT      C19    4 C16  H16  H17  H18
CONECT      C21    4 C14  H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C8
CONECT      H9     1 N5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C17
CONECT      H15    1 O18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
END   
HET    18A             43
HETSYN     18A (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionam
HETSYN   2 18A ide, bound form
HETNAM     18A N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 18A l}propanamide
FORMUL      18A    C19 H21 N1 O2

RESIDUE   18B     79
CONECT      NA     3 C1A  C4A  HNA
CONECT      NB     3 C1B  C4B  HNB
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HNC
CONECT      OC     1 C1C
CONECT      ND     2 C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA HO1A
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   OC   C2C
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD HO2D
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   OB   C3B
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    4 C3B  CBB  HAB HABA
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    4 CAB  HBB HBBA HBBB
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      HNA    1 NA
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT     HO1A    1 O1A
CONECT     HO2D    1 O2D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    18B             79
HETSYN     18B 181,182-dihydrobiliverdin
HETNAM     18B 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy
HETNAM   2 18B l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid
HETNAM   3 18B ene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-yli
HETNAM   4 18B dene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      18B    C33 H36 N4 O6

RESIDUE   18C    111
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    18C            111
HETSYN     18C C18-CERAMIDE, N-STEAROYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,
HETSYN   2 18C 4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2
HETSYN   3 18C -STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     18C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE
FORMUL      18C    C36 H71 N1 O3

RESIDUE   18D     43
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9  H91C H92C
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10  C22 H111 H112
CONECT      N5     3 C5   C10  HD
CONECT      O1     2 C1   H1
CONECT      O3     1 C1
CONECT      O2     2 C2   H2
CONECT      O4     2 C4   HA
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HB
CONECT      O8     2 C8   HC
CONECT      O9     2 C9   H9
CONECT      C22    4 C11 H221 H222 H223
CONECT      O10    1 C10
CONECT      H2     1 O2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HB     1 O7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HC     1 O8
CONECT      H9     1 O9
CONECT      HD     1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H1     1 O1
END   
HET    18D             43
HETNAM     18D 3,5-DIDEOXY-5-(PROPANOYLAMINO)-D-GLYCERO-ALPHA-D-GALACT
HETNAM   2 18D O-NON-2-ULOPYRANOSONIC ACID
FORMUL      18D    C12 H21 N1 O9

RESIDUE   18E     31
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C8   C12  C18
CONECT      C14    3 C12  C15  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    3 C14  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17 CL18
CONECT     CL18    1 C18
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     HN11    1 N11
END   
HET    18E             31
HETNAM     18E 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
FORMUL      18E    C16 H11 Cl1 N2 O1

RESIDUE   18F     38
CONECT      CAR    3 CAS  CAQ  H1
CONECT      CAS    3 CAR  CAT  H2
CONECT      CAT    3 CAS  CAU  H3
CONECT      CAU    3 CAT  CAV  H4
CONECT      CAV    3 CAU  CAQ  H5
CONECT      CAQ    3 CAR  CAV  CAP
CONECT      CAP    4 CAQ  NAE  H6   H7
CONECT      NAE    3 CAP  CAD  CAA
CONECT      CAD    3 NAE  CAI  CAC
CONECT      CAI    3 CAD  CAH  H8
CONECT      CAH    3 CAI  CAG  H9
CONECT      CAG    3 CAH  CAF  H10
CONECT      CAF    3 CAG  CAC  H11
CONECT      CAC    3 CAD  CAF  NAB
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAE  NAB  CAJ
CONECT      CAJ    3 CAA  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H12
CONECT      CAL    3 CAK  CAM  H13
CONECT      CAM    3 CAL  CAN  H14
CONECT      CAN    3 CAM  CAO  H15
CONECT      CAO    3 CAJ  CAN  H16
CONECT      H1     1 CAR
CONECT      H2     1 CAS
CONECT      H3     1 CAT
CONECT      H4     1 CAU
CONECT      H5     1 CAV
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAO
END   
HET    18F             38
HETNAM     18F 1-benzyl-2-phenyl-1H-benzimidazole
FORMUL      18F    C20 H16 N2

RESIDUE   18I     59
CONECT      C1     3 C2   C5   H1
CONECT      F1     1 C17
CONECT      N1     2 C2   C3
CONECT      O1     1 C8
CONECT      C2     3 C1   N1   H2
CONECT      F2     1 C20
CONECT      N2     3 C5   C6   HN2
CONECT      O2     1 C6
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C23  C24  HN4
CONECT      C5     3 C1   N2   C4
CONECT      C6     3 N2   O2   C7
CONECT      C7     4 N3   C6   C21  H7
CONECT      C8     3 O1   N3   C9
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 F1   C16  C18
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 F2   C9   C19
CONECT      C21    4 C7   C22  H21 H21A
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 N4   C22  H23
CONECT      C24    3 N4   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C24  C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    18I             59
HETNAM     18I 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridi
HETNAM   2 18I n-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
FORMUL      18I    C29 H22 F2 N4 O2

RESIDUE   18J     44
CONECT      C2     3 C3   C7   O1
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   H3   H4   H5
CONECT      C25    4 C24  H6   H7   H8
CONECT      C24    4 C25  S21  H9   H10
CONECT      S21    4 C24  O23  O22  N20
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      N20    3 S21  C17  H11
CONECT      C17    3 N20  C18  C16
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C14  H13
CONECT      C14    3 C19  C15  C12
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C12    3 C14  C11  H16
CONECT      C11    3 C5   C12  H17
CONECT      O1     2 C2   H18
CONECT      C10    4 C3   H19  H20  H21
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 N20
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C12
CONECT      H17    1 C11
CONECT      H18    1 O1
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
END   
HET    18J             44
HETSYN     18J (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMID
HETSYN   2 18J E, bound form
HETNAM     18J N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny
HETNAM   2 18J l}ethanesulfonamide
FORMUL      18J    C18 H21 N1 O3 S1

RESIDUE   18K     41
CONECT      S      2 C3   C4
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      C2     3 C1   N1   C4
CONECT      N2     3 C3   HN2 HN2A
CONECT      C3     3 S    N1   N2
CONECT      N3     2 C7   C8
CONECT      C4     3 S    C2   C5
CONECT      N4     3 C8   C9   HN4
CONECT      C5     3 C4   C6   N6
CONECT      N5     3 C12  C13  C14
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 C5   C8
CONECT      C7     3 N3   C6   H7
CONECT      C8     3 N3   N4   N6
CONECT      C9     3 N4   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N5   C11  C15
CONECT      C13    4 N5   H13 H13A H13B
CONECT      C14    4 N5   H14 H14A H14B
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C9   C15  H16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    18K             41
HETNAM     18K N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl
HETNAM   2 18K ]-N,N-dimethylbenzene-1,4-diamine
FORMUL      18K    C16 H18 N6 S1

RESIDUE   18L     68
CONECT      C1     4 C2   O4   H1   H1A
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O2   O3   O4
CONECT      C2     4 C1   C3   O5   H2
CONECT      O2     1 P1
CONECT      C3     4 C2   O6   H3   H3A
CONECT      O3     2 P1   HO3
CONECT      C4     3 C5   O6   O7
CONECT      O4     2 C1   P1
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C2   HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 C3   C4
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     1 C4
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
xxCONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    18L             68
HETSYN     18L D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate
HETNAM     18L (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca
HETNAM   2 18L -9,12-dienoate
FORMUL      18L    C21 H39 O7 P1

RESIDUE   18M     46
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3'  O11  O12  O13
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      CM2    4 O2'  HM2 HM2A HM2B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
xxCONECT     HO11    1 O11
xxCONECT     HO13    1 O13
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    18M             46
HETNAM     18M 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate)
FORMUL      18M    C11 H17 N5 O11 P2

RESIDUE   18N     22
CONECT      CAO    3 CAM  CAL  CAN
CONECT      CAM    3 CAO  CAG  CAJ
CONECT      CAG    3 CAM  CAC  HAG
CONECT      CAC    3 CAG  CAE  HAC
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAL    3 CAO  CAE  CAF
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAN    3 CAO  CAH  CAK
CONECT      CAK    3 CAN  OAB  NAI
CONECT      OAB    1 CAK
CONECT      NAI    3 CAK  CAJ HNAI
CONECT      CAJ    3 CAM  NAI  OAA
CONECT      OAA    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
END   
HET    18N             22
HETSYN     18N 1,8-NAPHTHALIMIDE
HETNAM     18N 1H-benzo[de]isoquinoline-1,3(2H)-dione
FORMUL      18N    C12 H7 N1 O2

RESIDUE   18O     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      N4     3 O7   O8   C12
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      O7     1 N4
CONECT      C8     3 N3   C9   H8
CONECT      O8     1 N4
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N4   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    18O             44
HETSYN     18O 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 18O arbazone
HETNAM     18O N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbon
HETNAM   2 18O othioyl)-beta-D-glucopyranosylamine
FORMUL      18O    C14 H18 N4 O7 S1

RESIDUE   18P     44
CONECT      C      3 N    C17  H
CONECT      N      2 C    C14
CONECT      O      1 C13
CONECT      CL     1 C17
CONECT      C01    4 N01  H01 H01A H01B
CONECT      N01    3 C01  C02  C06
CONECT      O01    1 C06
CONECT      C02    4 N01  C03  H02 H02A
CONECT      N02    3 C03 HN02 HN0A
CONECT      C03    3 C02  N02  N03
CONECT      N03    2 C03  C04
CONECT      C04    4 N03  C05  C06  C07
CONECT      N04    3 C11  C13 HN04
CONECT      C05    4 C04  H05 H05A H05B
CONECT      C06    3 N01  O01  C04
CONECT      C07    3 C04  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 N04  C10  C12
CONECT      C12    3 C07  C11  H12
CONECT      C13    3 O    N04  C14
CONECT      C14    3 N    C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    CL   C16
CONECT      H      1 C
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN04    1 N04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    18P             44
HETNAM     18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydr
HETNAM   2 18P opyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
FORMUL      18P    C18 H18 Cl1 N5 O2

RESIDUE   18Q     47
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  S26  C29
CONECT      S26    2 C25  C27
CONECT      C27    3 S26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    18Q             47
HETNAM     18Q 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(
HETNAM   2 18Q dihydrogen phosphate)
FORMUL      18Q    C15 H18 N3 O9 P1 S1

RESIDUE   18R     72
CONECT      C1     3 N1   O1   C15
CONECT      N1     3 C1   C25  H1
CONECT      O1     1 C1
CONECT      N2     3 C2   C6   C7
CONECT      C2     3 N2   O2   C19
CONECT      O2     1 C2
CONECT      C3     4 C4   C7   N5   H2
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 N2   C5   H7   H8
CONECT      C7     4 N2   C3   H9   H10
CONECT      N3     2 C8   C9
CONECT      C8     3 N3   N4   H11
CONECT      N4     2 C8   C12
CONECT      C9     3 N3   C11  N7
CONECT      N5     3 C3   N6   C12
CONECT      N6     2 N5   C10
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C9   C10  C12
CONECT      C12    3 N4   N5   C11
CONECT      N7     3 C9   H12  H13
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C1   C14  C16
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  H17
CONECT      C19    3 C2   C20  H18
CONECT      C20    3 C19  H19  H20
CONECT      C21    3 C22  C23  C24
CONECT      C22    3 C21  C25  H21
CONECT      C23    3 C21  C26  H22
CONECT      C24    4 C21  C27  C28  C29
CONECT      C25    3 N1   C22  C30
CONECT      C26    3 C23  C30  H23
CONECT      C27    4 C24  H24  H25  H26
CONECT      C28    4 C24  H27  H28  H29
CONECT      C29    4 C24  H30  H31  H32
CONECT      C30    3 C25  C26  H33
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
END   
HET    18R             72
HETNAM     18R 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazol
HETNAM   2 18R o[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
FORMUL      18R    C30 H33 N7 O2

RESIDUE   18S     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12  H15 H15A H15B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    18S             45
HETSYN     18S 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 18S carbazone
HETNAM     18S N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbo
HETNAM   2 18S nothioyl)-beta-D-glucopyranosylamine
FORMUL      18S    C15 H21 N3 O5 S1

RESIDUE   18T     61
CONECT      C2     4 C3   O2   C1   H1
CONECT      C3     4 C2   O3   C4   H2
CONECT      C5     4 C6   C4   O5   H3
CONECT      C6     4 C5   H4   H5   H6
CONECT      O1     2 P2   C1
CONECT      O2     2 C2   H7
CONECT      O41    1 C41
CONECT      C41    3 O41  C51  N31
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H8   H9   H10
CONECT      C61    3 C51  N11  H11
CONECT      N31    3 C41  C21  H12
CONECT      C21    3 N31  O21  N11
CONECT      O21    1 C21
CONECT      N11    3 C61  C21  C1,
CONECT      C1,    4 N11  O4,  C2,  H13
CONECT      O4,    2 C1,  C4,
CONECT      C2,    4 C1,  C3,  H14  H15
CONECT      C3,    4 C2,  O3,  C4,  H16
CONECT      O3,    2 C3,  H17
CONECT      C4,    4 O4,  C3,  C5,  H18
CONECT      C5,    4 C4,  O5,  H19  H20
CONECT      O5,    2 C5,  P
CONECT      P      4 O5,  O1P  O2P  OPP
CONECT      O1P    2 P    H21
CONECT      O2P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 O1   OPP  O3P  O4P
CONECT      O3P    2 P2   H22
CONECT      O4P    1 P2
CONECT      C1     4 C2   O1   O5   H23
CONECT      O3     2 C3   H24
CONECT      C4     4 C3   C5   O4   H25
CONECT      O4     2 C4   H26
CONECT      O5     2 C5   C1
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 O2
CONECT      H8     1 C5A
CONECT      H9     1 C5A
CONECT      H10    1 C5A
CONECT      H11    1 C61
CONECT      H12    1 N31
CONECT      H13    1 C1,
CONECT      H14    1 C2,
CONECT      H15    1 C2,
CONECT      H16    1 C3,
CONECT      H17    1 O3,
CONECT      H18    1 C4,
CONECT      H19    1 C5,
CONECT      H20    1 C5,
xxCONECT      H21    1 O1P
xxCONECT      H22    1 O3P
CONECT      H23    1 C1
CONECT      H24    1 O3
CONECT      H25    1 C4
CONECT      H26    1 O4
END   
HET    18T             61
HETSYN     18T dTDP-6-deoxy-d-allose
HETNAM     18T [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro
HETNAM   2 18T pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4
HETNAM   3 18T S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2
HETNAM   4 18T -yl dihydrogen diphosphate
FORMUL      18T    C16 H26 N2 O15 P2

RESIDUE   18W     53
CONECT      O3A    1 C9A
CONECT      C9A    3 O3A  O4A  C8A
CONECT      O4A    2 C9A  H1
CONECT      C8A    4 C9A  C7A  H2   H3
CONECT      C7A    4 C8A  C3A  H4   H5
CONECT      C3A    3 C7A  C2A  C4A
CONECT      C2A    3 C3A  C5A  C1A
CONECT      C5A    4 C2A  C6A  H6   H7
CONECT      C6A    3 C5A  O2A  O1A
CONECT      O2A    2 C6A  H8
CONECT      O1A    1 C6A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    4 C1A  H9   H10  H11
CONECT      NA     3 C1A  C4A  H12
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C4A  C1B  H13
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C5B  C3B
CONECT      C5B    4 C2B  C6B  H15  H16
CONECT      C6B    3 C5B  O2B  O1B
CONECT      O2B    1 C6B
CONECT      O1B    2 C6B  H17
CONECT      NB     3 C1B  C4B  H14
CONECT      C4B    3 NB   O5B  C3B
CONECT      O5B    1 C4B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C7B    4 C3B  C8B  H18  H19
CONECT      C8B    4 C7B  C9B  H20  H21
CONECT      C9B    3 C8B  O4B  O3B
CONECT      O4B    2 C9B  H22
CONECT      O3B    1 C9B
CONECT      H1     1 O4A
CONECT      H2     1 C8A
CONECT      H3     1 C8A
CONECT      H4     1 C7A
CONECT      H5     1 C7A
CONECT      H6     1 C5A
CONECT      H7     1 C5A
CONECT      H8     1 O2A
CONECT      H9     1 CHA
CONECT      H10    1 CHA
CONECT      H11    1 CHA
CONECT      H12    1 NA
CONECT      H13    1 CHB
CONECT      H15    1 C5B
CONECT      H16    1 C5B
CONECT      H17    1 O1B
CONECT      H18    1 C7B
CONECT      H19    1 C7B
CONECT      H20    1 C8B
CONECT      H21    1 C8B
CONECT      H22    1 O4B
CONECT      H14    1 NB
END   
HET    18W             53
HETNAM     18W 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth
HETNAM   2 18W yl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-
HETNAM   3 18W 2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
FORMUL      18W    C20 H22 N2 O9

RESIDUE   18Y     87
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C5     3 C6   C23  H5
CONECT      O1     1 C1
CONECT      C7'    3 O7'  C8'  C4'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H81' H82' H83'
CONECT      C1     3 O1   C2   C20
CONECT      C2     4 C3   C1   H2B  H2A
CONECT      C4     4 C3   C21  H4A  H4B
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   C11
CONECT      O8     2 C8   C13
CONECT      C8     3 C7   O8   C22
CONECT      O9     2 C9   H9
CONECT      C9     3 O9   C20  C22
CONECT      O10    2 C19  C24
CONECT      C19    3 O10  C21  C23
CONECT      O11    2 C11  C15
CONECT      C11    4 C7   O11  C12  H11
CONECT      O12    2 C12  C15
CONECT      C12    4 C11  O12  C13  H12
CONECT      O13    2 C13  C1'
CONECT      C13    4 O8   C12  O13  C14
CONECT      O14    2 C14  H1
CONECT      C14    4 C13  O14  C15  C17
CONECT      C15    4 O11  O12  C14  C25
CONECT      C25    4 C15  O26  O16  H16
CONECT      O1'    2 C1'  C5'
CONECT      C1'    4 O13  O1'  C2'  H1'
CONECT      C2'    4 C1'  C3'  H2'  H2
CONECT      O3'    2 C3'  HO3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O4'    2 C4'  H4'
CONECT      C4'    4 C7'  C3'  O4'  C5'
CONECT      C5'    4 O1'  C4'  C6'  H5'
CONECT      C6'    4 C5' H61' H62' H63'
CONECT      C20    3 C1   C9   C21
CONECT      C21    3 C4   C19  C20
CONECT      C18    4 C6  H61A H63A H62A
CONECT      C22    3 C8   C9   C23
CONECT      C23    3 C5   C19  C22
CONECT      C24    4 O10 H111 H112 H113
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H62B H63B H61B
CONECT      C28    4 O16 H63C H61C H62C
CONECT      C17    4 C14 H171 H172  H3
CONECT      O16    2 C25  C28
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT     H81'    1 C8'
CONECT     H82'    1 C8'
CONECT     H83'    1 C8'
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H9     1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H1     1 O14
CONECT      H16    1 C25
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 C2'
CONECT      HO3    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H61'    1 C6'
CONECT     H62'    1 C6'
CONECT     H63'    1 C6'
CONECT     H61A    1 C18
CONECT     H63A    1 C18
CONECT     H62A    1 C18
CONECT     H111    1 C24
CONECT     H112    1 C24
CONECT     H113    1 C24
CONECT     H62B    1 C27
CONECT     H63B    1 C27
CONECT     H61B    1 C27
CONECT     H63C    1 C28
CONECT     H61C    1 C28
CONECT     H62C    1 C28
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 C17
END   
HET    18Y             87
HETSYN     18Y (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-
HETSYN   2 18Y 7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahy
HETSYN   3 18Y dro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-
HETSYN   4 18Y yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
HETNAM     18Y Trioxacarcin A analogue, bound form
FORMUL      18Y    C33 H40 O14

RESIDUE   18Z     55
CONECT      N01    3 C16 HN01 HN0A
CONECT      N02    3 C14  C22 HN02
CONECT      N03    3 C12  C17 HN03
CONECT      N04    2 C19  C20
CONECT      N05    2 C20  C21
CONECT      N06    3 C20 HN06 HN0B
CONECT      N07    3 C23  C24  C27
CONECT      N08    3 C25  C26 HN08
CONECT      N09    3 C15  O29  O30
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N03  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N02  C13  C15
CONECT      C15    3 N09  C10  C14
CONECT      C16    3 N01  C11  O28
CONECT      C17    4 N03  C18  H17 H17A
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 N04  C18  H19
CONECT      C20    3 N04  N05  N06
CONECT      C21    3 N05  C18  H21
CONECT      C22    4 N02  C23  H22 H22A
CONECT      C23    4 N07  C22  H23 H23A
CONECT      C24    4 N07  C25  H24 H24A
CONECT      C25    4 N08  C24  H25 H25A
CONECT      C26    4 N08  C27  H26 H26A
CONECT      C27    4 N07  C26  H27 H27A
CONECT      O28    1 C16
CONECT      O29    1 N09
CONECT      O30    1 N09
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN06    1 N06
CONECT     HN0B    1 N06
CONECT     HN08    1 N08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    18Z             55
HETNAM     18Z 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-
HETNAM   2 18Z (piperazin-1-yl)ethyl]amino}benzamide
FORMUL      18Z    C18 H25 N9 O3

RESIDUE   190     77
CONECT      C4     3 C3   C5   O9
CONECT      C3     3 C4   C8   C2
CONECT      C8     4 C3   H81  H82  H83
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      O9     2 C4   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C16  C23  H14
CONECT      C16    4 C14  C15 H161 H162
CONECT      C15    3 C16  C42  C46
CONECT      C42    3 C15  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT     BR17    1 C45
CONECT      C45    3 C44 BR17  C46
CONECT      C46    3 C15  C45  H46
CONECT      C23    4 C14  O38  C24  H23
CONECT      O38    2 C23  H38
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  S30  C26  H25
CONECT      S30    4 C25  O39  O40  C31
CONECT      O39    1 S30
CONECT      O40    1 S30
CONECT      C31    3 S30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  F37  C35
CONECT      F37    1 C34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H23    1 C23
CONECT      H38    1 O38
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    190             77
HETNAM     190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6
HETNAM   2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
FORMUL      190    C31 H37 Br1 F1 N1 O5 S1

RESIDUE   191     93
CONECT      C3     4 C2   H31 H32A H33A
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   S4
CONECT      O1     1 C1
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  O15  C16  H14
CONECT      O15    2 C14  H15
CONECT      C16    4 C14  C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16  O20 H191 H192
CONECT      O20    2 C19  P21
CONECT      P21    4 O20  O22  O23  O24
CONECT      O22    2 P21  H22
CONECT      O23    1 P21
CONECT      O24    2 P21  P25
CONECT      O27    2 P25  H27
CONECT      P25    4 O24  O27  O26  O5'
CONECT      O26    1 P25
CONECT      O5'    2 P25  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P28
CONECT      P28    4 O3'  O32  O31  O33
CONECT      O32    2 P28  H32
CONECT      O31    1 P28
CONECT      O33    2 P28  H33
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N29  H1'
CONECT      N29    3 C1'  C30  C36
CONECT      C30    3 N29  N34  H30
CONECT      N34    2 C30  C35
CONECT      C35    3 N34  C36  C40
CONECT      C36    3 N29  C35  N37
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C38  C40  H39
CONECT      C40    3 C35  N39  N41
CONECT      N41    3 C40 H411 H412
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H33A    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 O15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      H22    1 O22
xxCONECT      H27    1 O27
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H30    1 C30
CONECT      H38    1 C38
CONECT      H39    1 N39
CONECT     H411    1 N41
CONECT     H412    1 N41
END   
HET    191             93
HETNAM     191 PROPIONYL COENZYME A
FORMUL      191    C24 H41 N7 O17 P3 S1 1+

RESIDUE   192     17
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CB2  HG1  HG2
CONECT      CB2    4 CA   CG  HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    192             17
HETNAM     192 1-AMINOCYCLOBUTANECARBOXLIC ACID
FORMUL      192    C5 H9 N1 O2

RESIDUE   193     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   ND   HG2  HG1
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   OE   CZ
CONECT      OE     1 CE
CONECT      CZ     4 CE   CT   HZ2  HZ1
CONECT      CT     4 CZ   NH   HT2  HT1
CONECT      NH     3 CT   HH   HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD     1 ND
CONECT      HZ2    1 CZ
CONECT      HZ1    1 CZ
CONECT      HT2    1 CT
CONECT      HT1    1 CT
CONECT      HH     1 NH
CONECT      HH2    1 NH
CONECT      HXT    1 OXT
END   
HET    193             28
HETNAM     193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID
FORMUL      193    C7 H15 N3 O3

RESIDUE   194     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O1   O2
CONECT      O1     2 C10  HO1
CONECT      O2     1 C10
CONECT      C20    3 C5   O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      O3     2 C3   C31
CONECT      C31    3 O3   C34  C38
CONECT      C34    3 C31  C35  N1
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      N1     3 C34  C44  HN1
CONECT      C44    3 N1   O6   C51
CONECT      O6     1 C44
CONECT      C51    3 C44  C53  C57
CONECT      C53    3 C51  C54  H53
CONECT      C54    3 C53  C55  N2
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C51  C56  H57
CONECT      N2     3 C54  O7   O8
CONECT      O7     1 N2
CONECT      O8     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HN1    1 N1
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    194             45
HETNAM     194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      194    C21 H14 N2 O8

RESIDUE   195     61
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  O2   O3
CONECT      O2     1 C13
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   O4   O5
CONECT      O4     1 C14
CONECT      O5     2 C14  HO5
CONECT      N1     3 C2   C15  HN1
CONECT      C15    3 N1   C16  O6
CONECT      C16    3 C15  C17  C21
CONECT      O6     1 C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N4
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N4     3 C18  O7   O8
CONECT      O7     1 N4
CONECT      O8     1 N4
CONECT      N2     3 C4   C22  HN2
CONECT      C22    3 N2   O9   C23
CONECT      O9     1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N3
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N3     3 C25  O10  O11
CONECT      O10    1 N3
CONECT      O11    1 N3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN2    1 N2
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    195             61
HETNAM     195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
FORMUL      195    C28 H18 N4 O11

RESIDUE   196     31
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   F11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C1   H10
CONECT      F11    1 C2
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O29
CONECT      C23    3 C15  C22  H23
CONECT      C27    2 C16  N28
CONECT      N28    1 C27
CONECT      O29    2 C22  H29
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 O10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 O29
END   
HET    196             31
HETNAM     196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
FORMUL      196    C17 H10 F1 N1 O2

RESIDUE   197     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C68
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8  H71A  H72
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C46  C50
CONECT      O25    1 C22
CONECT      C46    3 C24  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C24  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C3   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    3 C4   O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    197             74
HETSYN     197 RU82197
HETNAM     197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID
FORMUL      197    C32 H33 N3 O6

RESIDUE   198     43
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  F18  C19
CONECT      F18    1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  S14
CONECT      S14    4 C15  O14  O15  C13
CONECT      O14    1 S14
CONECT      O15    1 S14
CONECT      C13    4 S14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C1   HN9
CONECT      C1     3 N9   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C8     2 C4   N8
CONECT      N8     1 C8
CONECT      C3     3 C2   C4   C7
CONECT      C7     4 C3   F7B  F7C  F7A
CONECT      F7B    1 C7
CONECT      F7C    1 C7
CONECT      F7A    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    198             43
HETSYN     198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO
HETSYN   2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
HETNAM     198 R-BICALUTAMIDE
FORMUL      198    C18 H14 F4 N2 O4 S1

RESIDUE   199     55
CONECT      C01    3 C02  C09  H01
CONECT      C02    3 C01  C03  C15
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C09
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N10
CONECT      C09    3 C01  C05  C08
CONECT      N10    3 C08  C17  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  N30
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C02  C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 N10  O18  C23
CONECT      O18    1 C17
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C17  C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C26  N30 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C31
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C12  C25  C29
CONECT      C31    4 N27 H311 H312 H313
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H07    1 C07
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    199             55
HETNAM     199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-
HETNAM   2 199 B]PYRIDIN-3-YL}NICOTINAMIDE
FORMUL      199    C24 H24 N6 O1

RESIDUE   19A     37
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C6   C9  HN10
CONECT      C12    3 C8   N13  C17
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C16 HN14
CONECT      C16    3 N14  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    19A             37
HETNAM     19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-
HETNAM   2 19A CARBOXAMIDE
FORMUL      19A    C16 H16 N4 O1

RESIDUE   19B     69
CONECT      O25    1 C22
CONECT      C22    3 O25  N24  C19
CONECT      N24    3 C22  C26 HN24
CONECT      C26    3 N24  C27  C28
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C32  N31
CONECT      C32    3 C29  C30  H32
CONECT      C30    3 C32  C28  H30
CONECT      C28    3 C26  C30  H28
CONECT      N31    3 C29  C33  C34
CONECT      C33    4 N31  C35  H33 H33A
CONECT      C35    4 C33  O37  H35 H35A
CONECT      O37    2 C35  C36
CONECT      C36    4 O37  C34  H36 H36A
CONECT      C34    4 N31  C36  H34 H34A
CONECT      C19    3 C22  C23  C17
CONECT      C23    3 C19  C20  H23
CONECT      C20    3 C23  C18  H20
CONECT      C18    3 C20  C21  C15
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C15    3 C18  C17  C12
CONECT      C17    3 C19  C15  H17
CONECT      C12    3 C15  C9   C7
CONECT      C9     3 C12  C4   H9
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   O8   C7
CONECT      O8     2 C3   N6
CONECT      C7     3 C12  C3   H7
CONECT      C2     3 C1   N6   C5
CONECT      N6     2 O8   C2
CONECT      C5     4 C2   C10  C11  H5
CONECT      C10    4 C5   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C14 HN16
CONECT      C14    4 N16  C11  H14 H14A
CONECT      C11    4 C5   C14  H11 H11A
CONECT     HN24    1 N24
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN16    1 N16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    19B             69
HETNAM     19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl
HETNAM   2 19B -1,2-benzisoxazol-6-yl)benzamide
FORMUL      19B    C30 H32 N4 O3

RESIDUE   19C     32
CONECT      OAA    1 CAM
CONECT      OAB    2 CAN HOAB
CONECT      OAC    2 CAP HOAC
CONECT      FAD    1 CAO
CONECT      CLA    1 CAQ
CONECT      CAF    3 CAI  CAN  HAF
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAR  HAH
CONECT      CAI    3 CAF  CAS  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAK    4 CAR  NAU  HAK HAKA
CONECT      CAL    4 CAS  NAU HAL1 HAL2
CONECT      CAM    3 OAA  CAT  NAU
CONECT      CAN    3 OAB  CAF  CAP
CONECT      CAO    3 FAD  CAG  CAQ
CONECT      CAP    3 OAC  CAN  CAT
CONECT      CAQ    3 CLA  CAJ  CAO
CONECT      CAR    3 CAH  CAJ  CAK
CONECT      CAS    3 CAI  CAL  CAT
CONECT      CAT    3 CAM  CAP  CAS
CONECT      NAU    3 CAK  CAL  CAM
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
END   
HET    19C             32
HETNAM     19C 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxid
HETNAM   2 19C anyl)isoindol-1-one
FORMUL      19C    C15 H11 Cl1 F1 N1 O3

RESIDUE   19E     31
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C4   C9   C13
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C10  C12  C18
CONECT      C14    3 C12  C15  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    3 C14  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17 CL18
CONECT     CL18    1 C18
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     HN11    1 N11
END   
HET    19E             31
HETNAM     19E 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
FORMUL      19E    C16 H11 Cl1 N2 O1

RESIDUE   19F     67
CONECT      CAB    4 OAW  H1   H2   H3
CONECT      OAW    2 CAB  CBC
CONECT      CBC    3 OAW  CAN  CBB
CONECT      CAN    3 CBC  CAY  H4
CONECT      CBB    3 CBC  OAV  CAM
CONECT      OAV    2 CBB  CAA
CONECT      CAA    4 OAV  H5   H6   H7
CONECT      CAM    3 CBB  CAL  H8
CONECT      CAL    3 CAM  CAY  H9
CONECT      CAY    3 CAN  CAL  CAR
CONECT      CAR    4 CAY  CBA  H10  H11
CONECT      CBA    3 CAR  NAU  NAT
CONECT      NAU    3 CBA  CBE  H12
CONECT      CBE    3 NAU  OAE  CBF
CONECT      OAE    1 CBE
CONECT      NAT    2 CBA  NBI
CONECT      NBI    3 NAT  CBF  CBD
CONECT      CBF    3 CBE  NBI  CAZ
CONECT      CAZ    3 CBF  CAC  NAS
CONECT      CAC    4 CAZ  H13  H14  H15
CONECT      NAS    2 CAZ  CBD
CONECT      CBD    3 NBI  NAS  CBH
CONECT      CBH    4 CBD  CBG  CAQ  H16
CONECT      CBG    4 CBH  CAD  OAF  H17
CONECT      CAD    4 CBG  H18  H19  H20
CONECT      OAF    2 CBG  H21
CONECT      CAQ    4 CBH  CAO  H22  H23
CONECT      CAO    4 CAQ  CAP  H24  H25
CONECT      CAP    4 CAO  CAX  H26  H27
CONECT      CAX    3 CAP  CAJ  CAK
CONECT      CAJ    3 CAX  CAH  H28
CONECT      CAH    3 CAJ  CAG  H29
CONECT      CAG    3 CAH  CAI  H30
CONECT      CAI    3 CAG  CAK  H31
CONECT      CAK    3 CAX  CAI  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAN
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAM
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 NAU
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CBH
CONECT      H17    1 CBG
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CAD
CONECT      H21    1 OAF
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAP
CONECT      H27    1 CAP
CONECT      H28    1 CAJ
CONECT      H29    1 CAH
CONECT      H30    1 CAG
CONECT      H31    1 CAI
CONECT      H32    1 CAK
END   
HET    19F             67
HETSYN     19F BAY60-7550
HETNAM     19F 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhe
HETNAM   2 19F xan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-on
HETNAM   3 19F e
FORMUL      19F    C27 H32 N4 O4

RESIDUE   19G     44
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  OAD  CAW
CONECT      OAD    2 CAQ  H1
CONECT      CAW    3 CAQ  S    CAV
CONECT      S      2 CAW  CAX
CONECT      CAX    3 S    CAH  CAY
CONECT      CAH    3 CAX  CAF  H2
CONECT      CAF    3 CAH  CAG  H3
CONECT      CAG    3 CAF  CAI  H4
CONECT      CAI    3 CAG  CAY  H5
CONECT      CAY    3 CAX  CAI  CAV
CONECT      CAV    3 CAW  CAY  CAN
CONECT      CAN    4 CAV  CAL  H6   H7
CONECT      CAL    4 CAN  CAM  H8   H9
CONECT      CAM    4 CAL  OAO  H10  H11
CONECT      OAO    2 CAM  CAT
CONECT      CAT    3 OAO  CAJ  CAK
CONECT      CAJ    3 CAT  CAR  H12
CONECT      CAR    3 CAJ  CAA  CAU
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      CAU    3 CAR  CL   CAS
CONECT      CL     1 CAU
CONECT      CAS    3 CAU  CAB  CAK
CONECT      CAB    4 CAS  H16  H17  H18
CONECT      CAK    3 CAT  CAS  H19
CONECT      H1     1 OAD
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAJ
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAK
END   
HET    19G             44
HETNAM     19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiop
HETNAM   2 19G hene-2-carboxylic acid
FORMUL      19G    C20 H19 Cl1 O3 S1

RESIDUE   19H     45
CONECT      OAC    2 CAQ  H1
CONECT      CAQ    3 OAC  OAD  CAW
CONECT      OAD    1 CAQ
CONECT      CAW    3 CAQ  NAO  CAX
CONECT      NAO    3 CAW  CAY  H2
CONECT      CAY    3 NAO  CAK  CAZ
CONECT      CAK    3 CAY  CAT  H3
CONECT      CAT    3 CAK  CL2  CAG
CONECT      CL2    1 CAT
CONECT      CAG    3 CAT  CAH  H4
CONECT      CAH    3 CAG  CAZ  H5
CONECT      CAZ    3 CAY  CAH  CAX
CONECT      CAX    3 CAW  CAZ  CAN
CONECT      CAN    4 CAX  CAL  H6   H7
CONECT      CAL    4 CAN  CAM  H8   H9
CONECT      CAM    4 CAL  OAP  H10  H11
CONECT      OAP    2 CAM  CAU
CONECT      CAU    3 OAP  CAI  CAJ
CONECT      CAI    3 CAU  CAR  H12
CONECT      CAR    3 CAI  CAA  CAV
CONECT      CAA    4 CAR  H13  H14  H15
CONECT      CAV    3 CAR  CL1  CAS
CONECT      CL1    1 CAV
CONECT      CAS    3 CAV  CAB  CAJ
CONECT      CAB    4 CAS  H16  H17  H18
CONECT      CAJ    3 CAU  CAS  H19
CONECT      H1     1 OAC
CONECT      H2     1 NAO
CONECT      H3     1 CAK
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAI
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAJ
END   
HET    19H             45
HETNAM     19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-
HETNAM   2 19H indole-2-carboxylic acid
FORMUL      19H    C20 H19 Cl2 N1 O3

RESIDUE   19J     34
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   H1   H2
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   H11
CONECT      O2     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H10
CONECT      C7     3 O2   C5   N6
CONECT      N6     3 C7   C8   H9
CONECT      C8     4 N6   C9   H7   H8
CONECT      C9     3 C8   O3   N7
CONECT      O3     1 C9
CONECT      N7     3 C9   C10  H6
CONECT      C10    4 N7   C11  H4   H5
CONECT      C11    3 C10  O5   O4
CONECT      O5     1 C11
CONECT      O4     2 C11  H3
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H11    1 N3
CONECT      H10    1 C6
CONECT      H9     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H6     1 N7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H3     1 O4
END   
HET    19J             34
HETNAM     19J 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbon
HETNAM   2 19J ylamino]ethanoylamino]ethanoic acid
FORMUL      19J    C11 H11 N7 O5

RESIDUE   19K     44
CONECT      S      2 C2   C5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      O1     1 N5
CONECT      C2     3 S    C1   N1
CONECT      N2     2 C8   C9
CONECT      C3     3 N1   C4   C5
CONECT      N3     3 C9   C10  HN3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N4     3 C13  C14  C15
CONECT      C5     3 S    C3   C6
CONECT      N5     3 O1   C16  O2
CONECT      C6     3 C5   N6   C7
CONECT      N6     2 C6   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   N3   N6
CONECT      C10    3 N3   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C16
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 N4   H15 H15A H15B
CONECT      C16    3 N5   C13  C17
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      O2     1 N5
END   
HET    19K             44
HETNAM     19K N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-
HETNAM   2 19K N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
FORMUL      19K    C17 H18 N6 O2 S1

RESIDUE   19L     55
CONECT      C      3 N    N1   N2
CONECT      N      3 C    H1   H2
CONECT      O      1 C1
CONECT      C1     3 O    N1   C2
CONECT      N1     2 C    C1
CONECT      C2     3 C1   C3   N4
CONECT      N2     3 C    C3   H20
CONECT      O1     1 C6
CONECT      C3     3 C2   N2   N3
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   C6
CONECT      N4     2 C2   C5
CONECT      C5     3 C4   N4   H19
CONECT      C6     3 O1   C4   N5
CONECT      N5     3 C6   C7   H18
CONECT      C7     4 N5   C9   C8   H14
CONECT      C9     3 C7   O3   N6
CONECT      O3     1 C9
CONECT      C8     4 C7   O2   H15  H16
CONECT      O2     2 C8   H17
CONECT      N6     3 C9   C10  H13
CONECT      C10    4 N6   C20  C11  H4
CONECT      C20    3 C10  O4   O5
CONECT      O4     1 C20
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N7   H12
CONECT      C15    3 C12  C14  C16
CONECT      N7     3 C13  C14  H11
CONECT      C14    3 C15  N7   C19
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C14  C18  H10
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C19  C17  H9
CONECT      O5     2 C20  H3
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H20    1 N2
CONECT      H19    1 C5
CONECT      H18    1 N5
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 O2
CONECT      H13    1 N6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H12    1 C13
CONECT      H11    1 N7
CONECT      H7     1 C16
CONECT      H10    1 C19
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H3     1 O5
END   
HET    19L             55
HETNAM     19L (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-
HETNAM   2 19L 7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-i
HETNAM   3 19L ndol-3-yl)propanoic acid
FORMUL      19L    C21 H20 N8 O6

RESIDUE   19M     67
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   H2   H3
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   H4
CONECT      O2     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H1
CONECT      C7     3 O2   C5   N6
CONECT      N6     3 C7   C8   H26
CONECT      C8     4 N6   C9   H5   H6
CONECT      C9     3 C8   O3   N7
CONECT      O3     1 C9
CONECT      N7     3 C9   C10  H25
CONECT      C10    4 N7   C18  C11  H17
CONECT      C18    3 C10  O4   N8
CONECT      O4     1 C18
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H24
CONECT      C17    3 C12  C16  H20
CONECT      C14    3 C13  C15  H23
CONECT      C16    3 C17  C15  H21
CONECT      C15    3 C14  C16  H22
CONECT      N8     3 C18  C19  H16
CONECT      C19    4 N8   C27  C20  H8
CONECT      C27    3 C19  O6   O5
CONECT      O6     1 C27
CONECT      C20    4 C19  C21  H9   H10
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H15
CONECT      C26    3 C21  C25  H11
CONECT      C23    3 C22  C24  H14
CONECT      C25    3 C26  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      O5     2 C27  H7
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 N3
CONECT      H1     1 C6
CONECT      H26    1 N6
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H25    1 N7
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H24    1 C13
CONECT      H20    1 C17
CONECT      H23    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H16    1 N8
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H15    1 C22
CONECT      H11    1 C26
CONECT      H14    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C24
CONECT      H7     1 O5
END   
HET    19M             67
HETNAM     19M (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pterid
HETNAM   2 19M in-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl
HETNAM   3 19M ]amino]-3-phenyl-propanoic acid
FORMUL      19M    C27 H26 N8 O6

RESIDUE   19N     31
CONECT      N1     3 C1   H1   H2
CONECT      C1     3 N1   N2   N3
CONECT      N2     2 C1   H3
CONECT      N3     3 C1   C2   H4
CONECT      C2     4 N3   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   C6   H11  H12
CONECT      C6     4 C5   N4   P    H13
CONECT      N4     3 C6   H14  H15
CONECT      P      4 C6   O1   O3   O2
CONECT      O1     2 P    H17
CONECT      O3     1 P
CONECT      O2     2 P    H18
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C6
CONECT      H14    1 N4
CONECT      H15    1 N4
xxCONECT      H17    1 O1
xxCONECT      H18    1 O2
END   
HET    19N             31
HETNAM     19N [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid
FORMUL      19N    C6 H17 N4 O3 P1

RESIDUE   19O     88
CONECT      OAC    2 P1   H1
CONECT      P1     4 OAC  OAD  OAA  CAW
CONECT      OAD    2 P1   H2
CONECT      OAA    1 P1
CONECT      CAW    4 P1   CBK  H3   H4
CONECT      CBK    3 CAW  CBM  CBO
CONECT      CBM    3 CBK  CBU  CBN
CONECT      CBU    4 CBM  CAU  CBG  H5
CONECT      CAU    4 CBU  CBV  H6   H7
CONECT      CBG    3 CBU  CAO  CBH
CONECT      CAO    3 CBG  CBC  H8
CONECT      CBC    3 CAO  CBQ  CBD
CONECT      CBQ    4 CBC  CAS  CAY  H9
CONECT      CAS    4 CBQ  CBR  H10  H11
CONECT      CAY    3 CBQ  CAK  CAZ
CONECT      CAK    3 CAY  CAG  H12
CONECT      CAG    3 CAK  CAH  H13
CONECT      CAH    3 CAG  CAL  H14
CONECT      CAL    3 CAH  CAZ  H15
CONECT      CAZ    3 CAY  CAL  CBR
CONECT      CBR    4 CAS  CAZ  CBD  H16
CONECT      CBD    3 CBC  CBR  CAP
CONECT      CAP    3 CBD  CBH  H17
CONECT      CBH    3 CBG  CAP  CBV
CONECT      CBV    4 CAU  CBH  CBN  H18
CONECT      CBN    3 CBM  CBV  CBL
CONECT      CBL    3 CBN  CAX  CBP
CONECT      CAX    4 CBL  P2   H19  H20
CONECT      P2     4 CAX  OAE  OAF  OAB
CONECT      OAE    2 P2   H21
CONECT      OAF    1 P2
CONECT      OAB    2 P2   H22
CONECT      CBP    3 CBL  CBO  CBX
CONECT      CBO    3 CBK  CBP  CBW
CONECT      CBW    4 CBO  CAV  CBI  H23
CONECT      CAV    4 CBW  CBX  H24  H25
CONECT      CBX    4 CBP  CAV  CBJ  H26
CONECT      CBJ    3 CBX  CBI  CAR
CONECT      CBI    3 CBW  CBJ  CAQ
CONECT      CAQ    3 CBI  CBE  H27
CONECT      CBE    3 CAQ  CBS  CBF
CONECT      CBS    4 CBE  CAT  CBA  H28
CONECT      CAT    4 CBS  CBT  H29  H30
CONECT      CBA    3 CBS  CAM  CBB
CONECT      CAM    3 CBA  CAI  H31
CONECT      CAI    3 CAM  CAJ  H32
CONECT      CAJ    3 CAI  CAN  H33
CONECT      CAN    3 CAJ  CBB  H34
CONECT      CBB    3 CBA  CAN  CBT
CONECT      CBT    4 CAT  CBB  CBF  H35
CONECT      CBF    3 CBE  CBT  CAR
CONECT      CAR    3 CBJ  CBF  H36
CONECT      H1     1 OAC
CONECT      H2     1 OAD
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CBU
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAO
CONECT      H9     1 CBQ
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAK
CONECT      H13    1 CAG
CONECT      H14    1 CAH
CONECT      H15    1 CAL
CONECT      H16    1 CBR
CONECT      H17    1 CAP
CONECT      H18    1 CBV
CONECT      H19    1 CAX
CONECT      H20    1 CAX
xxCONECT      H21    1 OAE
xxCONECT      H22    1 OAB
CONECT      H23    1 CBW
CONECT      H24    1 CAV
CONECT      H25    1 CAV
CONECT      H26    1 CBX
CONECT      H27    1 CAQ
CONECT      H28    1 CBS
CONECT      H29    1 CAT
CONECT      H30    1 CAT
CONECT      H31    1 CAM
CONECT      H32    1 CAI
CONECT      H33    1 CAJ
CONECT      H34    1 CAN
CONECT      H35    1 CBT
CONECT      H36    1 CAR
END   
HET    19O             88
HETSYN     19O [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~
HETSYN   2 19O 5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~.
HETSYN   3 19O 0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23),
HETSYN   4 19O 3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadec
HETSYN   5 19O aene-3,22-diyldimethanediyl]bis(phosphonic acid)
HETNAM     19O Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20
HETNAM   2 19O ,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen-
HETNAM   3 19O 8,19-bisphosphate
FORMUL      19O    C44 H36 O6 P2

RESIDUE   19P     59
CONECT      C1     3 C2   N6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H3
CONECT      C9     3 C8   C10  N18
CONECT      C10    3 C5   C9   N20
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  N13  H4
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C11  C15  H6
CONECT      C17    4 C14  H7   H8   H9
CONECT      N18    3 C9   C19  C28
CONECT      C19    3 N18  N20  O27
CONECT      N20    3 C10  C19  C21
CONECT      C21    4 N20  C22  C26  H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  N24  H13  H14
CONECT      N24    3 C23  C25  C29
CONECT      C25    4 N24  C26  H15  H16
CONECT      C26    4 C21  C25  H17  H18
CONECT      O27    1 C19
CONECT      C28    4 N18  H19  H20  H21
CONECT      C29    3 N24  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  O32  C33  H22
CONECT      O32    2 C31  H23
CONECT      C33    4 C31  H24  H25  H26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C12
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C31
CONECT      H23    1 O32
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C33
END   
HET    19P             59
HETNAM     19P 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-
HETNAM   2 19P 8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][
HETNAM   3 19P 1,5]naphthyridin-2-one
FORMUL      19P    C24 H26 N6 O3

RESIDUE   19Q     41
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     3 C2   C5   H2
CONECT      C4     3 C1   C5   N9
CONECT      C5     3 N3   C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H3
CONECT      C8     3 C7   N9   C19
CONECT      N9     2 C4   C8
CONECT      C10    3 C1   N11  O12
CONECT      N11    3 C10  C13  H4
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H5
CONECT      C14    4 C13  H6   H7   H8
CONECT      C15    4 C13  C16  C17  O18
CONECT      C16    4 C15  H9   H10  H11
CONECT      C17    4 C15  H12  H13  H14
CONECT      O18    2 C15  H15
CONECT      C19    4 C8   C20  C21  H16
CONECT      C20    4 C19  C21  H17  H18
CONECT      C21    4 C19  C20  H19  H20
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    19Q             41
HETNAM     19Q 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-
HETNAM   2 19Q pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19Q    C15 H20 N4 O2

RESIDUE   19R     41
CONECT      C1     3 C2   N4   H1
CONECT      C2     3 C1   N3   C12
CONECT      N3     2 C2   C6
CONECT      N4     2 C1   C5
CONECT      C5     3 N4   C6   N9
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    3 C7   O11  N13
CONECT      O11    1 C10
CONECT      C12    4 C2   C14  C15  H4
CONECT      N13    3 C10  C16  H5
CONECT      C14    4 C12  C15  H6   H7
CONECT      C15    4 C12  C14  H8   H9
CONECT      C16    4 N13  C17  C21  H10
CONECT      C17    4 C16  C18  C19  O20
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      O20    2 C17  H17
CONECT      C21    4 C16  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 C12
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 O20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
END   
HET    19R             41
HETNAM     19R 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-
HETNAM   2 19R pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19R    C15 H20 N4 O2

RESIDUE   19S     48
CONECT      N1     3 C2   C6   C23
CONECT      C2     4 N1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 N1   C5   H9   H10
CONECT      N7     2 C9   C12
CONECT      C8     3 C9   N10  C20
CONECT      C9     3 N7   C8   H11
CONECT      N10    2 C8   C11
CONECT      C11    3 N10  C12  C15
CONECT      C12    3 N7   C11  N13
CONECT      N13    3 C12  C14  H12
CONECT      C14    3 N13  C15  H13
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19  H14
CONECT      O18    1 C16
CONECT      C19    4 N17  C23  C24  H15
CONECT      C20    4 C8   C21  C22  H16
CONECT      C21    4 C20  C22  H17  H18
CONECT      C22    4 C20  C21  H19  H20
CONECT      C23    3 N1   C19  O25
CONECT      C24    4 C19  H21  H22  H23
CONECT      O25    1 C23
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C24
END   
HET    19S             48
HETNAM     19S 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-
HETNAM   2 19S yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      19S    C18 H23 N5 O2

RESIDUE   19U     44
CONECT      N      3 C15  HN   HNA
CONECT      C15    4 N    C14  C1   H15
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      C1     4 C15  C17  H1   H1A
CONECT      C17    4 C1   H17 H17A H17B
CONECT      N1     3 C14  C12  C4
CONECT      C12    4 N1   C7   C2   H12
CONECT      C7     3 C12  O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C12  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    19U             44
HETNAM     19U 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinami
HETNAM   2 19U de
FORMUL      19U    C16 H22 Cl1 N3 O2

RESIDUE   19V     87
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   C9   C11
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C1   C5   C8   H7
CONECT      C8     4 C6   C10  H8   H9
CONECT      C9     4 C4   C10  H10  H11
CONECT      C10    4 C8   C9   C7   H12
CONECT      C11    3 C4   O1   N2
CONECT      C15    3 C16  C12  H13
CONECT      C16    3 C15  C17  N4
CONECT      C18    4 N3   C19  H14  H15
CONECT      C20    3 C21  N5   N3
CONECT      C21    3 C20  C22  H16
CONECT      C24    3 C23  N5   H17
CONECT      C25    4 C26  N6   H18  H19
CONECT      C26    4 C25  N7   H20  H21
CONECT      C28    4 C27  N6   H22  H23
CONECT      C29    4 C31  C32  N7   C30
CONECT      C31    4 C29  H24  H25  H26
CONECT      C32    4 C29  H27  H28  H29
CONECT      N7     3 C26  C29  C27
CONECT      C30    4 C29  H31  H32  H33
CONECT      C27    4 C28  N7   H34  H35
CONECT      N6     3 C25  C28  C23
CONECT      C23    3 C24  N6   C22
CONECT      C22    3 C21  C23  H36
CONECT      N5     2 C20  C24
CONECT      N3     3 C18  C20  C17
CONECT      C19    4 C18  N4   H37  H38
CONECT      C17    3 C16  N3   C14
CONECT      C14    3 C17  C13  H39
CONECT      C13    3 C14  C12  H40
CONECT      C12    3 C15  C13  H41
CONECT      N4     3 C16  C19  C33
CONECT      C33    3 N4   O2   N1
CONECT      O2     1 C33
CONECT      N1     3 C1   C33  H42
CONECT      C7     4 C2   C10  H43  H44
CONECT      O1     1 C11
CONECT      N2     3 C11  H45  H46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C15
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C21
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C22
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C14
CONECT      H40    1 C13
CONECT      H41    1 C12
CONECT      H42    1 N1
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H45    1 N2
CONECT      H46    1 N2
END   
HET    19V             87
HETNAM     19V 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2
HETNAM   2 19V S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-
HETNAM   3 19V 3,4-dihydroquinoxaline-1(2H)-carboxamide
FORMUL      19V    C33 H45 N7 O2

RESIDUE   19W     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   OE   H10  H11
CONECT      OE     2 CD   NZ
CONECT      NZ     3 OE   H12  H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NZ
CONECT      H13    1 NZ
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    19W             22
HETNAM     19W 5-(aminooxy)-L-norvaline
FORMUL      19W    C5 H12 N2 O3

RESIDUE   19X     48
CONECT      O29    1 C28
CONECT      C28    3 O29  C22  N27
CONECT      C22    3 C28  C21  C23
CONECT      C21    3 C22  C20  H1
CONECT      N27    2 C28  C26
CONECT      C26    3 N27  C23  H2
CONECT      C23    3 C22  C26  C24
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C24  C20  H4
CONECT      C20    3 C21  C25  S19
CONECT      S19    2 C20  C10
CONECT      C10    3 S19  N11  N9
CONECT      N11    2 C10  C2
CONECT      C2     3 N11  C3   N1
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   N13  C3
CONECT      N13    3 C8   C17  C14
CONECT      C17    4 N13  C16  H5   H6
CONECT      C16    4 C17  N18  C15  H7
CONECT      N18    3 C16  H8   H9
CONECT      C15    4 C16  C14  H11  H12
CONECT      C14    4 N13  C15  H13  H14
CONECT      C3     3 C2   C8   C4
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   N1   C6
CONECT      N1     3 C2   C5   H15
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C6   H18  H19  H20
CONECT      H1     1 C21
CONECT      H2     1 C26
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 N18
CONECT      H9     1 N18
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
END   
HET    19X             48
HETNAM     19X 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H
HETNAM   2 19X -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-o
HETNAM   3 19X ne
FORMUL      19X    C20 H19 Cl1 N6 O1 S1

RESIDUE   19Y     36
CONECT      O20    1 C19
CONECT      C19    3 O20  C5   H1
CONECT      C5     3 C19  C1   C4
CONECT      C1     3 C5   C21  N2
CONECT      C21    4 C1   C22  H2   H3
CONECT      C22    4 C21  H4   H5   H6
CONECT      C4     3 C5   C6   C3
CONECT      C6     3 C4   O17  N7
CONECT      O17    2 C6   C18
CONECT      C18    4 O17  H7   H8   H9
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   S10
CONECT      N9     2 C8   C3
CONECT      C3     3 C4   N9   N2
CONECT      N2     3 C1   C3   H10
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  C16  C12
CONECT      C16    3 C11  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  N13  H13
CONECT      N13    2 C14  C12
CONECT      C12    3 C11  N13  H14
CONECT      H1     1 C19
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 N2
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C12
END   
HET    19Y             36
HETNAM     19Y 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2
HETNAM   2 19Y ,3-d]pyrimidine-5-carbaldehyde
FORMUL      19Y    C15 H14 N4 O2 S1

RESIDUE   19Z     34
CONECT      N01    3 C06  C11 HN01
CONECT      N02    3 C10 HN02 HN0A
CONECT      N03    3 C09  O20  O21
CONECT      C04    3 C05  C09  H04
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 N01  C05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C04  C08
CONECT      C10    3 N02  C05  O18
CONECT      C11    4 N01  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C10
CONECT      O19    2 C15 HO19
CONECT      O20    1 N03
CONECT      O21    1 N03
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO19    1 O19
END   
HET    19Z             34
HETNAM     19Z 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
FORMUL      19Z    C14 H13 N3 O4

RESIDUE   1A0     48
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C5   C3
CONECT      C5     3 C4   C6   N1
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   H3   H4   H5
CONECT      N1     3 C5   C2   H6
CONECT      C3     3 C4   C8   C2
CONECT      C8     3 C3   N13  N9
CONECT      N13    3 C8   C17  C14
CONECT      C17    4 N13  C16  H7   H8
CONECT      C16    4 C17  N18  C15  H9
CONECT      N18    3 C16  H10  H11
CONECT      C15    4 C16  C14  H13  H14
CONECT      C14    4 N13  C15  H15  H16
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  S19
CONECT      N11    2 C10  C2
CONECT      C2     3 N1   C3   N11
CONECT      S19    2 C10  C20
CONECT      C20    3 S19  C25  C21
CONECT      C25    3 C20  N24  H17
CONECT      N24    2 C25  C23
CONECT      C23    3 N24  N26  C22
CONECT      N26    2 C23  C27
CONECT      C27    3 N26  C28  H18
CONECT      C28    3 C27  N29  H19
CONECT      N29    2 C28  C22
CONECT      C22    3 C23  N29  C21
CONECT      C21    3 C20  C22  H20
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 N1
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C21
END   
HET    1A0             48
HETNAM     1A0 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsu
HETNAM   2 1A0 lfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-am
HETNAM   3 1A0 ine
FORMUL      1A0    C19 H19 Cl1 N8 S1

RESIDUE   1A1     39
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N7
CONECT      C10    4 C8   C12  C11  H1
CONECT      C12    4 C10  C11  H2   H3
CONECT      C11    4 C10  C12  H4   H5
CONECT      N7     3 C8   C6   H6
CONECT      C6     3 N7   N1   N5
CONECT      N1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   N22  C3
CONECT      N22    3 C4   C26  C23
CONECT      C26    3 N22  C25  H7
CONECT      C25    3 C26  N24  H8
CONECT      N24    2 C25  C23
CONECT      C23    3 N22  N24  H9
CONECT      C3     3 C4   N13  C2
CONECT      N13    2 C3   C14
CONECT      C14    3 N13  S15  C16
CONECT      S15    2 C14  C2
CONECT      C2     3 N1   C3   S15
CONECT      C16    3 C14  C21  C17
CONECT      C21    3 C16  N20  H10
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H11
CONECT      C18    3 C19  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      H1     1 C10
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 N7
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C19
CONECT      H12    1 C18
CONECT      H13    1 C17
END   
HET    1A1             39
HETNAM     1A1 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5
HETNAM   2 1A1 ,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
FORMUL      1A1    C17 H13 N7 O1 S1

RESIDUE   1A2     52
CONECT      C8     4 N8   C13  H81  H82
CONECT      C5     3 N6   C4A  N18
CONECT      N6     2 C5   C7
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C3   C4A  F9
CONECT      C1     3 C2   C8A  F10
CONECT      C3     3 C2   C4   H3
CONECT      C4A    3 C5   C4   C8A
CONECT      C7     4 N6   N8   C11  C15
CONECT      N8     3 C8   C7   C8A
CONECT      C8A    3 C1   C4A  N8
CONECT      F9     1 C4
CONECT      F10    1 C1
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C7   C14 H151 H152
CONECT      C16    3 N13  O17  C19
CONECT      O17    1 C16
CONECT      N18    3 C5  H181 H182
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C25
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C19  C23 H241 H242
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C13    4 C8  H131 H132 H133
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    1A2             52
HETNAM     1A2 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDIN
HETNAM   2 1A2 E-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
FORMUL      1A2    C21 H22 F2 N6 O1

RESIDUE   1A3     37
CONECT      CAH    3 CAE  CAR  H1
CONECT      CAE    3 CAH  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAI  H4
CONECT      CAI    3 CAF  CAR  H5
CONECT      CAR    3 CAH  CAI  CAN
CONECT      CAN    4 CAR  SAW  H6   H7
CONECT      SAW    4 CAN  OAB  OAC  NAO
CONECT      OAB    1 SAW
CONECT      OAC    1 SAW
CONECT      NAO    3 SAW  CAS  H8
CONECT      CAS    3 NAO  CAM  CAJ
CONECT      CAM    3 CAS  CAT  H9
CONECT      CAJ    3 CAS  CAG  H10
CONECT      CAG    3 CAJ  CAK  H11
CONECT      CAK    3 CAG  CAT  H12
CONECT      CAT    3 CAM  CAK  CAU
CONECT      CAU    3 CAT  CAL  NAP
CONECT      CAL    3 CAU  SAQ  H13
CONECT      SAQ    2 CAL  CAV
CONECT      CAV    3 SAQ  OAA  NAP
CONECT      OAA    1 CAV
CONECT      NAP    3 CAU  CAV  H14
CONECT      H1     1 CAH
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAI
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 NAO
CONECT      H9     1 CAM
CONECT      H10    1 CAJ
CONECT      H11    1 CAG
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 NAP
END   
HET    1A3             37
HETNAM     1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phen
HETNAM   2 1A3 ylmethanesulfonamide
FORMUL      1A3    C16 H14 N2 O3 S2

RESIDUE   1A4     31
CONECT      CAI    3 CAD  CAS  H1
CONECT      CAD    3 CAI  CAF  H2
CONECT      CAF    3 CAD  SAN  H3
CONECT      SAN    2 CAF  CAS
CONECT      CAS    3 CAI  SAN  SAU
CONECT      SAU    4 CAS  OAB  OAC  NAL
CONECT      OAB    1 SAU
CONECT      OAC    1 SAU
CONECT      NAL    3 SAU  CAP  H4
CONECT      CAP    3 NAL  CAK  CAG
CONECT      CAK    3 CAP  CAQ  H5
CONECT      CAG    3 CAP  CAE  H6
CONECT      CAE    3 CAG  CAH  H7
CONECT      CAH    3 CAE  CAQ  H8
CONECT      CAQ    3 CAK  CAH  CAR
CONECT      CAR    3 CAQ  CAJ  NAM
CONECT      CAJ    3 CAR  SAO  H9
CONECT      SAO    2 CAJ  CAT
CONECT      CAT    3 SAO  OAA  NAM
CONECT      OAA    1 CAT
CONECT      NAM    3 CAR  CAT  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 NAL
CONECT      H5     1 CAK
CONECT      H6     1 CAG
CONECT      H7     1 CAE
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 NAM
END   
HET    1A4             31
HETNAM     1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophe
HETNAM   2 1A4 ne-2-sulfonamide
FORMUL      1A4    C13 H10 N2 O3 S3

RESIDUE   1A5     25
CONECT      OAC    1 CAL
CONECT      CAL    3 OAC  OAJ  NAO
CONECT      OAJ    2 CAL  CAH
CONECT      CAH    4 OAJ  CAI  H1   H2
CONECT      CAI    4 CAH  NAO  H3   H4
CONECT      NAO    3 CAL  CAI  CAN
CONECT      CAN    3 NAO  CAF  CAG
CONECT      CAF    3 CAN  CAD  H5
CONECT      CAD    3 CAF  CAM  H6
CONECT      CAM    3 CAD  CAK  CAE
CONECT      CAK    3 CAM  OAB  NAA
CONECT      OAB    1 CAK
CONECT      NAA    3 CAK  H7   H8
CONECT      CAE    3 CAM  CAG  H9
CONECT      CAG    3 CAN  CAE  H10
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAF
CONECT      H6     1 CAD
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H9     1 CAE
CONECT      H10    1 CAG
END   
HET    1A5             25
HETNAM     1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
FORMUL      1A5    C10 H10 N2 O3

RESIDUE   1A6     27
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    3 CAA  CAF  NAJ
CONECT      CAF    3 CAM  CAN  H4
CONECT      NAJ    2 CAM  OAK
CONECT      OAK    2 NAJ  CAN
CONECT      CAN    3 CAF  OAK  CAG
CONECT      CAG    4 CAN  SAL  H5   H6
CONECT      SAL    2 CAG  CAO
CONECT      CAO    3 SAL  NAH  NAQ
CONECT      NAH    2 CAO  NAI
CONECT      NAI    2 NAH  CAP
CONECT      CAP    3 NAI  NAQ  CAD
CONECT      NAQ    3 CAO  CAP  CAE
CONECT      CAE    3 NAQ  CAC  H7
CONECT      CAC    3 CAE  CAB  H8
CONECT      CAB    3 CAC  CAD  H9
CONECT      CAD    3 CAP  CAB  H10
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 CAE
CONECT      H8     1 CAC
CONECT      H9     1 CAB
CONECT      H10    1 CAD
END   
HET    1A6             27
HETNAM     1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]tr
HETNAM   2 1A6 iazolo[4,3-a]pyridine
FORMUL      1A6    C11 H10 N4 O1 S1

RESIDUE   1A7     19
CONECT      FAB    1 CAJ
CONECT      CAJ    3 FAB  CAE  CAL
CONECT      CAE    3 CAJ  CAC  H1
CONECT      CAC    3 CAE  CAD  H2
CONECT      CAD    3 CAC  CAF  H3
CONECT      CAF    3 CAD  CAL  H4
CONECT      CAL    3 CAJ  CAF  CAK
CONECT      CAK    3 CAL  CAG  NAH
CONECT      CAG    3 CAK  SAI  H5
CONECT      SAI    2 CAG  CAM
CONECT      CAM    3 SAI  OAA  NAH
CONECT      OAA    1 CAM
CONECT      NAH    3 CAK  CAM  H6
CONECT      H1     1 CAE
CONECT      H2     1 CAC
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 NAH
END   
HET    1A7             19
HETNAM     1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
FORMUL      1A7    C9 H6 F1 N1 O1 S1

RESIDUE   1A8     44
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    4 CAA  CAN  H4   H5
CONECT      CAN    4 CAM  CAT  H6   H7
CONECT      CAT    3 CAN  OAB  NAO
CONECT      OAB    1 CAT
CONECT      NAO    3 CAT  CAU  H8
CONECT      CAU    3 NAO  CAJ  CAK
CONECT      CAJ    3 CAU  CAV  H9
CONECT      CAK    3 CAU  CAW  H10
CONECT      CAW    3 CAK  CAX  CAL
CONECT      CAX    3 CAW  CAI  NAQ
CONECT      CAI    3 CAX  SAS  H11
CONECT      SAS    2 CAI  CAZ
CONECT      CAZ    3 SAS  OAC  NAQ
CONECT      OAC    1 CAZ
CONECT      NAQ    3 CAX  CAZ  H17
CONECT      CAL    3 CAW  CAV  H12
CONECT      CAV    3 CAJ  CAL  NAP
CONECT      NAP    3 CAV  SBA  H13
CONECT      SBA    4 NAP  OAD  OAE  CAY
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      CAY    3 SBA  SAR  CAH
CONECT      SAR    2 CAY  CAG
CONECT      CAG    3 SAR  CAF  H14
CONECT      CAF    3 CAG  CAH  H15
CONECT      CAH    3 CAY  CAF  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 NAO
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 CAL
CONECT      H13    1 NAP
CONECT      H14    1 CAG
CONECT      H15    1 CAF
CONECT      H16    1 CAH
CONECT      H17    1 NAQ
END   
HET    1A8             44
HETNAM     1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-
HETNAM   2 1A8 2-ylsulfonyl)amino]phenyl}butanamide
FORMUL      1A8    C17 H17 N3 O4 S3

RESIDUE   1A9     57
CONECT      CAP    4 CAM  CBE  H1   H2
CONECT      CAM    4 CAP  CAL  H3   H4
CONECT      CAL    4 CAM  CAN  H5   H6
CONECT      CAN    4 CAL  CAQ  H7   H23
CONECT      CAQ    4 CAN  CBE  H8   H24
CONECT      CBE    4 CAP  CAQ  CAR  H9
CONECT      CAR    4 CBE  CAO  H10  H11
CONECT      CAO    4 CAR  CAX  H12  H13
CONECT      CAX    3 CAO  OAA  NAS
CONECT      OAA    1 CAX
CONECT      NAS    3 CAX  CAY  H14
CONECT      CAY    3 NAS  CAI  CAJ
CONECT      CAI    3 CAY  CAZ  H15
CONECT      CAJ    3 CAY  CBA  H16
CONECT      CBA    3 CAJ  CBB  CAK
CONECT      CBB    3 CBA  CAH  NAU
CONECT      CAH    3 CBB  SAW  H17
CONECT      SAW    2 CAH  CBD
CONECT      CBD    3 SAW  OAB  NAU
CONECT      OAB    1 CBD
CONECT      NAU    3 CBB  CBD  H25
CONECT      CAK    3 CBA  CAZ  H18
CONECT      CAZ    3 CAI  CAK  NAT
CONECT      NAT    3 CAZ  SBF  H19
CONECT      SBF    4 NAT  OAC  OAD  CBC
CONECT      OAC    1 SBF
CONECT      OAD    1 SBF
CONECT      CBC    3 SBF  SAV  CAG
CONECT      SAV    2 CBC  CAF
CONECT      CAF    3 SAV  CAE  H20
CONECT      CAE    3 CAF  CAG  H21
CONECT      CAG    3 CBC  CAE  H22
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAQ
CONECT      H9     1 CBE
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 NAS
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 CAK
CONECT      H19    1 NAT
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAG
CONECT      H23    1 CAN
CONECT      H24    1 CAQ
CONECT      H25    1 NAU
END   
HET    1A9             57
HETNAM     1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-
HETNAM   2 1A9 5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
FORMUL      1A9    C22 H25 N3 O4 S3

RESIDUE   1AA     61
CONECT      O1     1 C1
CONECT      C1     3 O1   N4   N2
CONECT      N4     2 C1   C9'
CONECT      C9'    3 N4   N3   C8'
CONECT      N3     3 C9' HN31 HN32
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  N2   H7'
CONECT      N2     3 C1   C7'  C2
CONECT      C2     4 N2   O2'  C3   H2
CONECT      O2'    2 C2   C5
CONECT      C3     4 C2   O4'  C4   H3
CONECT      O4'    2 C3   H4'
CONECT      C4     4 C3   O3'  C5   H4
CONECT      O3'    2 C4   H6
CONECT      C5     4 O2'  C4   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   P1
CONECT      P1     4 O2   O1'  O9   O3
CONECT      O1'    1 P1
CONECT      O9     2 P1   HO9
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O8   O7   O4
CONECT      O8     1 P2
CONECT      O7     2 P2   HO7
CONECT      O4     2 P2   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C1'
CONECT      O6     1 C9
CONECT      C1'    3 C9   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H1
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  N1
CONECT      N1     3 C6' HN11 HN12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4'    1 O4'
CONECT      H4     1 C4
CONECT      H6     1 O3'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      HO9    1 O9
xxCONECT      HO7    1 O7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 C4'
CONECT      H5'    1 C5'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    1AA             61
HETNAM     1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO
HETNAM   2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE
FORMUL      1AA    C18 H24 N4 O13 P2

RESIDUE   1AB     20
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2   C5   HN1
CONECT      C5     4 C4   N1   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1AB             20
HETNAM     1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
FORMUL      1AB    C5 H11 N1 O3

RESIDUE   1AC     14
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CA   HG1  HG2
CONECT      CA     4 CB   CG   C    N
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    1AC             14
HETNAM     1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID
FORMUL      1AC    C4 H7 N1 O2

RESIDUE   1AD     44
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   C15
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    1AD             44
HETNAM     1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI
HETNAM   2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      1AD    C15 H25 N3 O1

RESIDUE   1AE     24
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   O7   H62
CONECT      O7     2 C6   P
CONECT      P      4 O7   O8   O9   O10
CONECT      O8     2 P    HO8
CONECT      O9     1 P
CONECT      O10    2 P   HO10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H62    1 C6
xxCONECT     HO10    1 O10
xxCONECT      HO8    1 O8
END   
HET    1AE             24
HETSYN     1AE 2,3-DIKETOHEXANE 1-PHOSPHATE
HETNAM     1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE
FORMUL      1AE    C6 H11 O6 P1

RESIDUE   1AF     69
CONECT      C1     4 C2   C5   H34  H35
CONECT      C2     4 C1   C3   H37  H36
CONECT      C3     4 C2   C4   H39  H38
CONECT      C4     4 C3   C5   H41  H40
CONECT      C5     4 C1   C4   N6   H42
CONECT      N6     3 C5   C7   H43
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H44  H45
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H48
CONECT      C13    3 C12  C14  H49
CONECT      C10    3 C9   C11  H46
CONECT      C11    3 C10  C14  H47
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  C17  C16
CONECT      C17    3 C15  O18  H51
CONECT      O18    2 C17  C19
CONECT      C16    3 C15  C19  H50
CONECT      C19    3 O18  C16  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H54
CONECT      C24    3 C23  C25  H55
CONECT      C21    3 C20  C22  H52
CONECT      C22    3 C21  C25  H53
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H56  H57
CONECT      N28    3 C26  C29  H58
CONECT      C29    4 N28  C30  C33  H59
CONECT      C30    4 C29  C31  H60  H61
CONECT      C31    4 C30  C32  H62  H63
CONECT      C32    4 C31  C33  H64  H65
CONECT      C33    4 C29  C32  H67  H66
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H37    1 C2
CONECT      H36    1 C2
CONECT      H39    1 C3
CONECT      H38    1 C3
CONECT      H41    1 C4
CONECT      H40    1 C4
CONECT      H42    1 C5
CONECT      H43    1 N6
CONECT      H7     1 C7
CONECT      H44    1 N8
CONECT      H45    1 N8
CONECT      H48    1 C12
CONECT      H49    1 C13
CONECT      H46    1 C10
CONECT      H47    1 C11
CONECT      H51    1 C17
CONECT      H50    1 C16
CONECT      H54    1 C23
CONECT      H55    1 C24
CONECT      H52    1 C21
CONECT      H53    1 C22
CONECT      H26    1 C26
CONECT      H56    1 N27
CONECT      H57    1 N27
CONECT      H58    1 N28
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C30
CONECT      H62    1 C31
CONECT      H63    1 C31
CONECT      H64    1 C32
CONECT      H65    1 C32
CONECT      H67    1 C33
CONECT      H66    1 C33
END   
HET    1AF             69
HETNAM     1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      1AF    C28 H36 N4 O1

RESIDUE   1AG     65
CONECT      C01    3 O01  C02  O03
CONECT      O01    2 C01  C21
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      O03    1 C01
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 O01  C22  H21 H21A
CONECT      C22    4 C21  C23  O26  H22
CONECT      C23    4 C22  O27  H23  H38
CONECT      O26    2 C22 HO26
CONECT      O27    2 C23  H37
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT      H37    1 O27
CONECT      H38    1 C23
END   
HET    1AG             65
HETNAM     1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1
HETNAM   2 1AG 4-tetraenoate
FORMUL      1AG    C23 H38 O4

RESIDUE   1AH     86
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  BR
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  C86
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      BR     1 C36
CONECT      C86    4 C42 H861 H862 H863
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
END   
HET    1AH             86
HETNAM     1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      1AH    C34 H41 Br1 N4 O6

RESIDUE   1AJ     27
CONECT      CAH    4 CAG  NAO  H1   H9
CONECT      CAG    4 CAH  CAN  H2   H10
CONECT      CAN    3 CAG  SAK  CAM
CONECT      SAK    2 CAN  CAC
CONECT      CAC    3 SAK  CAD  H3
CONECT      CAD    3 CAC  CAM  H4
CONECT      CAM    3 CAN  CAD  CAI
CONECT      CAI    4 CAM  NAO  H5   H11
CONECT      NAO    3 CAH  CAI  CAL
CONECT      CAL    3 NAO  OAA  NAP
CONECT      OAA    1 CAL
CONECT      NAP    3 CAL  CAE  CAF
CONECT      CAE    3 NAP  CAB  H6
CONECT      CAB    3 CAE  NAJ  H7
CONECT      NAJ    2 CAB  CAF
CONECT      CAF    3 NAP  NAJ  H8
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAI
CONECT      H6     1 CAE
CONECT      H7     1 CAB
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 CAI
END   
HET    1AJ             27
HETNAM     1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-
HETNAM   2 1AJ yl)methanone
FORMUL      1AJ    C11 H11 N3 O1 S1

RESIDUE   1AK     53
CONECT      CL1    1 C06
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N08
CONECT      C06    3 CL1  C01  C05
CONECT      N08    3 C05  C09  C12
CONECT      C09    3 N08  N10  C28
CONECT      N10    2 C09  N11
CONECT      N11    2 N10  C12
CONECT      C12    3 N08  N11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  O27
CONECT      N16    2 C15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  O27
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      O27    2 C15  C18
CONECT      C28    3 C09  C29  N33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S34
CONECT      C32    3 C31  N33  H32
CONECT      N33    2 C28  C32
CONECT      S34    4 C31  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34  H37 H37A H37B
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    1AK             53
HETNAM     1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)py
HETNAM   2 1AK ridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadia
HETNAM   3 1AK zol-2-yl}benzonitrile
FORMUL      1AK    C25 H16 Cl1 N7 O3 S1

RESIDUE   1AL     19
CONECT      C1     3 O2   N3   N4
CONECT      O2     1 C1
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   C8   HN4
CONECT      C5     3 O6   O7   C8
CONECT      O6     1 C5
CONECT      O7     1 C5
CONECT      C8     4 N4   C5   N12  H8
CONECT      C9     3 O10  N11  N12
CONECT      O10    1 C9
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 C8   C9   H12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
END   
HET    1AL             19
HETSYN     1AL DIUREIDO-ACETATE
HETNAM     1AL ALLANTOATE ION
FORMUL      1AL    C4 H7 N4 O4 1-

RESIDUE   1AM     54
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H3
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H4   H5
CONECT      C09    4 C08  N10  H6   H7
CONECT      N10    3 C09  C11  H8
CONECT      C11    4 N10  C12  H10  H11
CONECT      C12    4 N07  C11  H12  H13
CONECT      N13    3 C04  C14  H14
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  N21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H15
CONECT      N21    3 C18  C22  C25
CONECT      C22    3 N21  C23  O30
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    4 N21  C24  H16  H17
CONECT      C26    3 C23  C27  H18
CONECT      C27    3 C26  C28  O31
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C24  C28  H20
CONECT      O30    1 C22
CONECT      O31    2 C27  C32
CONECT      C32    4 O31  H21  H22  H23
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 N10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 N13
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C32
END   
HET    1AM             54
HETNAM     1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(
HETNAM   2 1AM piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
FORMUL      1AM    C22 H22 N6 O3 S1

RESIDUE   1AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   HC3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   F2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F2     1 C2
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    1AN             14
HETNAM     1AN 2-FLUOROANILINE
FORMUL      1AN    C6 H6 F1 N1

RESIDUE   1AO     49
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N13
CONECT      C05    3 C04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  C08  C12
CONECT      C08    4 N07  C09  H5   H6
CONECT      C09    4 C08  N10  H7   H8
CONECT      N10    3 C09  C11  H9
CONECT      C11    4 N10  C12  H11  H12
CONECT      C12    4 N07  C11  H13  H14
CONECT      N13    3 C04  C14  H15
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  N17  C20
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  N21
CONECT      S19    2 C18  C20
CONECT      C20    3 C16  S19  H16
CONECT      N21    3 C18  N22  C29
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  C24  H17
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 N21  C24  C28
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 N10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 N13
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C28
END   
HET    1AO             49
HETNAM     1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-th
HETNAM   2 1AO iazole-4-carboxamide
FORMUL      1AO    C21 H20 N6 O1 S1

RESIDUE   1AP     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H81
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  HN61 HN62
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H52  H51
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H11
CONECT      C2'    4 C1'  C3'  H21  H22
CONECT      C3'    4 C4'  C2'  O3'  H31
CONECT      O3'    2 C3' HO31
CONECT      OP3    2 P    H3P
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
xxCONECT      H1P    1 OP1
CONECT      H52    1 C5'
CONECT      H51    1 C5'
CONECT      H4     1 C4'
CONECT      H11    1 C1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H31    1 C3'
CONECT     HO31    1 O3'
xxCONECT      H3P    1 OP3
END   
HET    1AP             38
HETNAM     1AP 2,6-DIAMINOPURINE NUCLEOTIDE
FORMUL      1AP    C10 H15 N6 O6 P1

RESIDUE   1AQ     88
CONECT      N40    3 C41  C37  H34
CONECT      C41    4 N40  H36  H37  H38
CONECT      C37    4 N40  C39  C35  H30
CONECT      C39    4 C37  H31  H32  H33
CONECT      C35    3 C37  O36  N34
CONECT      O36    1 C35
CONECT      C30    3 O31  C32  N10
CONECT      O31    1 C30
CONECT      C32    4 C30  N34  C42  H28
CONECT      N34    3 C35  C32  H29
CONECT      C42    4 C32  C43  C49  H39
CONECT      C43    4 C42  C44  H40  H41
CONECT      C44    4 C43  C45  H42  H43
CONECT      C45    4 C44  F46  F47  C48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      C48    4 C45  C49  H44  H45
CONECT      C49    4 C42  C48  H46  H47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O3   H4   H5
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C6   C15  H6
CONECT      C6     4 C4   C7   H7   H8
CONECT      C7     4 C6   C9   N14  H9
CONECT      C9     4 C7   N10  H10  H11
CONECT      N10    3 C30  C9   C11
CONECT      C11    4 N10  C13  C16  H12
CONECT      C13    4 C11  N14  H13  H14
CONECT      N14    3 C7   C13  C15
CONECT      C15    4 C4   N14  H16  H17
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C21  C29  H19
CONECT      C21    4 C19  C22  H20  H21
CONECT      C22    4 C21  O23  H22  H23
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C19  C24  C28
CONECT      H34    1 N40
CONECT      H36    1 C41
CONECT      H37    1 C41
CONECT      H38    1 C41
CONECT      H30    1 C37
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H28    1 C32
CONECT      H29    1 N34
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 C44
CONECT      H43    1 C44
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 C49
CONECT      H47    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
END   
HET    1AQ             88
HETNAM     1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-me
HETNAM   2 1AQ thyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chro
HETNAM   3 1AQ men-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-car
HETNAM   4 1AQ boxamide
FORMUL      1AQ    C31 H45 F2 N5 O5

RESIDUE   1AR     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3  HM31 HM32 HM33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     HM31    1 CC3
CONECT     HM32    1 CC3
CONECT     HM33    1 CC3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1AR             30
HETNAM     1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP
HETNAM   2 1AR YRANOSE
FORMUL      1AR    C9 H16 O5

RESIDUE   1AT     74
CONECT      C5N    4 C4N  H1   H2   C7
CONECT      C4N    4 C5N  C3N  H4   H5
CONECT      C3N    4 C4N  C2N  H6   H7
CONECT      C2N    4 C3N  C1N  H8   H9
CONECT      C1N    3 C2N  O1N  O6
CONECT      O1N    1 C1N
CONECT      O6     2 C1N  C6
CONECT      C6     4 O6   C5   H10  H11
CONECT      C5     4 C6   C4   O5   H12
CONECT      C4     4 C5   C3   O4   H13
CONECT      C3     4 C4   C2   O3   H14
CONECT      C2     4 C3   C1   O2   H15
CONECT      C1     4 C2   O5   O1   H16
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C2'
CONECT      C2'    4 O1   C3'  O2'  C1'
CONECT      C3'    4 C2'  C4'  O3'  H17
CONECT      C4'    4 C3'  C5'  O4'  H18
CONECT      C5'    4 C4'  O2'  C6'  H19
CONECT      O2'    2 C2'  C5'
CONECT      C6'    4 C5'  O6'  H20  H21
CONECT      O6'    2 C6'  H22
CONECT      O4'    2 C4'  H23
CONECT      O3'    2 C3'  H24
CONECT      C1'    4 C2'  O1'  H25  H26
CONECT      O1'    2 C1'  H27
CONECT      O2     2 C2   H28
CONECT      O3     2 C3   H29
CONECT      O4     2 C4   H30
CONECT      H1     1 C5N
CONECT      H2     1 C5N
CONECT      H4     1 C4N
CONECT      H5     1 C4N
CONECT      H6     1 C3N
CONECT      H7     1 C3N
CONECT      H8     1 C2N
CONECT      H9     1 C2N
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C3'
CONECT      H18    1 C4'
CONECT      H19    1 C5'
CONECT      H20    1 C6'
CONECT      H21    1 C6'
CONECT      H22    1 O6'
CONECT      H23    1 O4'
CONECT      H24    1 O3'
CONECT      H25    1 C1'
CONECT      H26    1 C1'
CONECT      H27    1 O1'
CONECT      H28    1 O2
CONECT      H29    1 O3
CONECT      H30    1 O4
CONECT      C7     4 C5N  C8   H3   H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  H38  H39  H40
CONECT      H3     1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
END   
HET    1AT             74
HETNAM     1AT beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyrano
HETNAM   2 1AT side
FORMUL      1AT    C22 H40 O12

RESIDUE   1AU     55
CONECT      CBB    3 CAO  CBA  CAX
CONECT      CAO    3 CBB  CAG  HAO
CONECT      CAG    3 CAO  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    3 CAF  CBA  HAM
CONECT      CBA    3 CBB  CAM  CAN
CONECT      CAN    3 CBA  CAI  HAN
CONECT      CAI    3 CAN  CAL  HAI
CONECT      CAL    3 CAI  CAX  HAL
CONECT      CAX    3 CBB  CAL  NAS
CONECT      NAS    3 CAX  CAU HNAS
CONECT      CAU    3 NAS  OAE  NAT
CONECT      OAE    1 CAU
CONECT      NAT    3 CAU  CAZ HNAT
CONECT      CAZ    3 NAT  CAQ  NBC
CONECT      CAQ    3 CAZ  CAY  HAQ
CONECT      CAY    3 CAQ  CBD  NAR
CONECT      CBD    4 CAY  CAB  CAC  CAA
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      NAR    2 CAY  NBC
CONECT      NBC    3 CAZ  NAR  CAW
CONECT      CAW    3 NBC  CAP  CAK
CONECT      CAP    3 CAW  CAV  HAP
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAP  CAJ  NAD
CONECT      NAD    3 CAV HNAD HNAA
CONECT      HAO    1 CAO
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HAQ    1 CAQ
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
END   
HET    1AU             55
HETSYN     1AU 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-n
HETSYN   2 1AU aphthalen-1-yl-urea
HETNAM     1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-na
HETNAM   2 1AU phthalen-1-ylurea
FORMUL      1AU    C24 H25 N5 O1

RESIDUE   1AV     30
CONECT      N7     3 C6   H1   H2
CONECT      C6     3 N7   N1   N5
CONECT      N1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   N8   C3
CONECT      N8     3 C4   C12  C9
CONECT      C12    3 N8   C11  H3
CONECT      C11    3 C12  N10  H4
CONECT      N10    2 C11  C9
CONECT      C9     3 N8   N10  H5
CONECT      C3     3 C4   N13  C2
CONECT      N13    2 C3   C14
CONECT      C14    3 N13  S15  C16
CONECT      S15    2 C14  C2
CONECT      C2     3 N1   C3   S15
CONECT      C16    3 C14  C21  C17
CONECT      C21    3 C16  N20  H6
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C9
CONECT      H6     1 C21
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
END   
HET    1AV             30
HETNAM     1AV 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-
HETNAM   2 1AV d]pyrimidin-5-amine
FORMUL      1AV    C13 H9 N7 S1

RESIDUE   1AW     49
CONECT      CBB    3 CBA  CAX  HBB
CONECT      CBA    3 CBB  CAN  HBA
CONECT      CAN    3 CBA  CAI  HAN
CONECT      CAI    3 CAN  CAL  HAI
CONECT      CAL    3 CAI  CAX  HAL
CONECT      CAX    3 CBB  CAL  NAS
CONECT      NAS    3 CAX  CAU HNAS
CONECT      CAU    3 NAS  OAE  NAT
CONECT      OAE    1 CAU
CONECT      NAT    3 CAU  CAZ HNAT
CONECT      CAZ    3 NAT  CAQ  NBC
CONECT      CAQ    3 CAZ  CAY  HAQ
CONECT      CAY    3 CAQ  CBD  NAR
CONECT      CBD    4 CAY  CAB  CAC  CAA
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      NAR    2 CAY  NBC
CONECT      NBC    3 CAZ  NAR  CAW
CONECT      CAW    3 NBC  CAP  CAK
CONECT      CAP    3 CAW  CAV  HAP
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAP  CAJ  NAD
CONECT      NAD    3 CAV HNAD HNAA
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HAQ    1 CAQ
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
END   
HET    1AW             49
HETSYN     1AW 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-p
HETSYN   2 1AW henyl-urea
HETNAM     1AW 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-ph
HETNAM   2 1AW enylurea
FORMUL      1AW    C20 H23 N5 O1

RESIDUE   1AX     25
CONECT      OAA    2 CAE  H1
CONECT      CAE    4 OAA  CAJ  H2   H3
CONECT      CAJ    4 CAE  OAC  CAG  H4
CONECT      OAC    2 CAJ  H5
CONECT      CAG    4 CAJ  OAI  H6   H7
CONECT      OAI    2 CAG  CAH
CONECT      CAH    4 OAI  CAK  H8   H9
CONECT      CAK    4 CAH  OAD  CAF  H10
CONECT      OAD    2 CAK  H11
CONECT      CAF    4 CAK  OAB  H12  H13
CONECT      OAB    2 CAF  H14
CONECT      H1     1 OAA
CONECT      H2     1 CAE
CONECT      H3     1 CAE
CONECT      H4     1 CAJ
CONECT      H5     1 OAC
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAK
CONECT      H11    1 OAD
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 OAB
END   
HET    1AX             25
HETNAM     1AX (2R,2'R)-3,3'-oxydipropane-1,2-diol
FORMUL      1AX    C6 H14 O5

RESIDUE   1AY     70
CONECT      C3     3 C5   C4   N2
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C4     3 C3   N25  N9
CONECT      N2     2 C3   C1
CONECT      CL8    4 C7   H3   H4   H5
CONECT      C7     3 C6   CL8  C1
CONECT      C1     3 N2   C7   H6
CONECT      N25    2 C4   C23
CONECT      C23    3 N25  C24  C21
CONECT      C24    4 C23  H7   H8   H9
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C21  N11
CONECT      C21    3 C23  C10  CL2
CONECT      CL2    4 C21  H10  H11  H12
CONECT      N11    3 C10  C12  H13
CONECT      C12    4 N11  C13  H14  H15
CONECT      C13    4 C12  C14  N15  H16
CONECT      C14    3 C13  C26  C30
CONECT      C26    3 C14  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C27  C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C14  C29  H21
CONECT      N15    3 C13  C16  H22
CONECT      C16    4 N15  C17  H24  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C17  C19  H28  H29
CONECT      C19    4 C18  C31  H30  H31
CONECT      C31    3 C19  C36  C32
CONECT      C36    3 C31  C35  H32
CONECT      C35    3 C36  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H35
CONECT      C32    3 C31  C33  H36
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 CL8
CONECT      H4     1 CL8
CONECT      H5     1 CL8
CONECT      H6     1 C1
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 CL2
CONECT      H11    1 CL2
CONECT      H12    1 CL2
CONECT      H13    1 N11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 N15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C36
CONECT      H33    1 C35
CONECT      H34    1 C34
CONECT      H35    1 C33
CONECT      H36    1 C32
END   
HET    1AY             70
HETNAM     1AY 5-chloro-2-(5-chloropyridin-2-yl)-6-methyl-N-((R)-2-phe
HETNAM   2 1AY nyl-2-(4-phenylbutylamino)ethyl)pyrimidin-4-amine
FORMUL      1AY    C30 H35 N5

RESIDUE   1AZ     47
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C6
CONECT      N1     3 C5   C4   C15
CONECT      C4     4 N1   C3  H41C H42C
CONECT      C3     3 C4   C2   C16
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C18
CONECT      CL1    1 C1
CONECT      C16    3 C3   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C1   C17  CL2
CONECT      CL2    1 C18
CONECT      C6     3 C5   N2   C13
CONECT      N2     3 C6   C7   C8
CONECT      C7     4 N2  H71C H72C H73C
CONECT      C8     3 N2   N4   N3
CONECT      N4     2 C8   C13
CONECT      C13    3 C6   N4   N5
CONECT      N5     3 C13  C14  C15
CONECT      C14    4 N5  H141 H142 H143
CONECT      C15    3 N1   N5   O3
CONECT      O3     1 C15
CONECT      N3     3 C8   C9   C12
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 C9   O2  H101 H102
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   C12 H111 H112
CONECT      C12    4 N3   C11 H121 H122
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    1AZ             47
HETNAM     1AZ 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,
HETNAM   2 1AZ 7-dihydro-1H-purine-2,6-dione
FORMUL      1AZ    C18 H19 Cl2 N5 O3

RESIDUE   1B0     59
CONECT      O24    1 C23
CONECT      C23    3 O24  N4   C25
CONECT      N4     3 C23  C5   H4
CONECT      C5     4 N4   C13  C6   H5
CONECT      C13    3 C5   N15  O14
CONECT      N15    3 C13  C17  C16
CONECT      C17    3 N15  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C16    4 N15 H161 H162 H163
CONECT      O14    1 C13
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C25    4 C23  C1  H251 H252
CONECT      C1     3 C25  C26  C2
CONECT      C26    3 C1   C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  N3
CONECT      N3     3 C27  C2   H3
CONECT      C2     3 C1   N3   C32
CONECT      C32    4 C2  H321 H322 H323
CONECT      H4     1 N4
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H3     1 N3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    1B0             59
HETNAM     1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHEN
HETNAM   2 1B0 YL-L-PHENYLALANINAMIDE
FORMUL      1B0    C27 H27 N3 O2

RESIDUE   1B1     45
CONECT      C1     4 N1   C4   C5   N17
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N3   C18
CONECT      C4     4 C1   C13  C12  H4
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N3     3 C2  H31N H32N
CONECT      C11    4 C18 H111 H112 H113
CONECT      C13    4 C4   C12 H131 H132
CONECT      C12    4 C4   C13 H121 H122
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N5   H17
CONECT      C19    3 C14  N5   H19
CONECT      C21    2 C16  C22
CONECT      N17    2 C1   C18
CONECT      N5     2 C17  C19
CONECT      C18    3 C2   C11  N17
CONECT      C22    2 C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      H4     1 C4
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    1B1             45
HETNAM     1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyrid
HETNAM   2 1B1 in-3-yl)phenyl]-2H-imidazol-4-amine
FORMUL      1B1    C21 H20 N4

RESIDUE   1B2     44
CONECT      O8     1 C4
CONECT      C4     3 O8   C3   N5
CONECT      C3     4 C4   C2   N7   H1
CONECT      C2     4 C3   C1   O6   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      O6     2 C2   H6
CONECT      N7     3 C3   H7   H8
CONECT      N5     3 C4   S9   H10
CONECT      S9     4 N5   O10  O11  C12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      C12    3 S9   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H14
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C26  C21
CONECT      C26    3 C20  N25  H16
CONECT      N25    3 C26  N24  H17
CONECT      N24    2 N25  C21
CONECT      C21    3 C20  N24  C22
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 N7
CONECT      H10    1 N5
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C26
CONECT      H17    1 N25
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    1B2             44
HETNAM     1B2 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
FORMUL      1B2    C17 H18 N4 O4 S1

RESIDUE   1B3     47
CONECT      CL2    1 C25
CONECT      C25    3 CL2  N24  N26
CONECT      N24    2 C25  C22
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  C21
CONECT      N28    3 C27  H1   H2
CONECT      C21    3 C27  C22  C20
CONECT      C22    3 N24  C21  C23
CONECT      C23    3 C22  C18  H3
CONECT      C20    3 C21  C19  H4
CONECT      C19    3 C20  C18  H5
CONECT      C18    3 C23  C19  C16
CONECT      C16    3 C18  C17  C15
CONECT      C17    3 C16  C12  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C17  C13  S9
CONECT      S9     4 C12  O10  O11  N5
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N5     3 S9   C4   H10
CONECT      C4     3 N5   O8   C3
CONECT      O8     1 C4
CONECT      C3     4 C4   N7   C2   H11
CONECT      N7     3 C3   H12  H13
CONECT      C2     4 C3   C1   O6   H15
CONECT      C1     4 C2   H16  H17  H18
CONECT      O6     2 C2   H19
CONECT      H1     1 N28
CONECT      H2     1 N28
CONECT      H3     1 C23
CONECT      H4     1 C20
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 N5
CONECT      H11    1 C3
CONECT      H12    1 N7
CONECT      H13    1 N7
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 O6
END   
HET    1B3             47
HETNAM     1B3 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}
HETNAM   2 1B3 -L-threoninamide
FORMUL      1B3    C18 H18 Cl1 N5 O4 S1

RESIDUE   1B4     49
CONECT      C1     3 C4   C11  C15
CONECT      N2     2 C3   C6
CONECT      C3     3 N2   C4   H1
CONECT      C4     3 C1   C3   N5
CONECT      N5     2 C4   C7
CONECT      C6     3 N2   C7   N10
CONECT      C7     3 N5   C6   C8
CONECT      C8     3 C7   C9   C22
CONECT      C9     3 C8   N10  H2
CONECT      N10    3 C6   C9   H3
CONECT      C11    3 C1   C12  H4
CONECT      C12    3 C11  C13  O16
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C1   C14  H5
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  H6   H7   H8
CONECT      O18    2 C13  C19
CONECT      C19    4 O18  H9   H10  H11
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  H12  H13  H14
CONECT      C22    3 C8   N23  O24
CONECT      N23    3 C22  C25  H15
CONECT      O24    1 C22
CONECT      C25    4 N23  C26  C27  H16
CONECT      C26    4 C25  H17  H18  H19
CONECT      C27    4 C25  H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C9
CONECT      H3     1 N10
CONECT      H4     1 C11
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 N23
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
END   
HET    1B4             49
HETNAM     1B4 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2
HETNAM   2 1B4 ,3-b]pyrazine-7-carboxamide
FORMUL      1B4    C19 H22 N4 O4

RESIDUE   1B5     43
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   N3   C10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   N6   N9
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    3 C2   N15  C18
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H4
CONECT      C14    4 N13  C25  C26  H5
CONECT      N15    2 C10  N16
CONECT      N16    3 N15  C17  C23
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C10  C17  C22
CONECT      C19    3 C17  C20  H6
CONECT      C20    3 C19  C21  CL2
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C18  C21  H8
CONECT      C23    4 N16  H9   H10  H11
CONECT      CL2    1 C20
CONECT      C25    4 C14  H12  H13  H14
CONECT      C26    4 C14  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 N13
CONECT      H5     1 C14
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
END   
HET    1B5             43
HETNAM     1B5 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5
HETNAM   2 1B5 H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      1B5    C18 H17 Cl1 N6 O1

RESIDUE   1B6     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   N4   C10
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 N1   C5   N9
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C6   C8   H3
CONECT      C10    3 C3   N17  C20
CONECT      C11    3 C7   N12  O13
CONECT      N12    3 C11  C14  H4
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  C16  C21
CONECT      C15    4 C14  H5   H6   H7
CONECT      C16    4 C14  H8   H9   H10
CONECT      N17    2 C10  C18
CONECT      C18    3 N17  N19  H11
CONECT      N19    3 C18  C20  C22
CONECT      C20    3 C10  N19  C25
CONECT      C21    4 C14  H12  H13  H14
CONECT      C22    4 N19  C23  H15  H16
CONECT      C23    4 C22  C24  H17  H18
CONECT      C24    4 C23  C25  H19  H20
CONECT      C25    4 C20  C24  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 N12
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1B6             47
HETNAM     1B6 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin
HETNAM   2 1B6 -1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
FORMUL      1B6    C18 H22 N6 O1

RESIDUE   1B7     52
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C10  C2
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   CL1
CONECT      C7     4 C8   C2   H4   H5
CONECT      C8     4 C7   C11  C12  N9
CONECT      C10    3 C3   N9   N13
CONECT      C11    4 C8   H6   H7   H8
CONECT      C12    4 C8   H9   H10  H11
CONECT      C15    3 C14  O17  O16
CONECT      C18    4 C19  C14  H12  H13
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  S21  H14
CONECT      C23    3 C19  C22  C24
CONECT      CL1    1 C6
CONECT      C2     3 C1   C3   C7
CONECT      N9     2 C8   C10
CONECT      N13    3 C10  C14  H15
CONECT      C14    4 C15  C18  N13  H16
CONECT      O17    1 C15
CONECT      O16    2 C15  H17
CONECT      S21    2 C20  C22
CONECT      C22    3 C23  S21  H18
CONECT      C24    4 C23  C26  H19  H20
CONECT      C26    4 C24  C27  H21  H22
CONECT      C27    4 C26  H23  H24  H25
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 N13
CONECT      H16    1 C14
CONECT      H17    1 O16
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
END   
HET    1B7             52
HETNAM     1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1B7 -(4-propylthiophen-3-yl)-L-alanine
FORMUL      1B7    C21 H25 Cl1 N2 O2 S1

RESIDUE   1B8     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      C6     3 C7   C5   C11
CONECT      C5     3 C4   C6   C8
CONECT      C11    4 C6   C10  H4   H5
CONECT      C10    4 C11  C29  C28  N9
CONECT      C29    4 C10  H6   H7   H8
CONECT      C28    4 C10  H9   H10  H11
CONECT      N9     2 C10  C8
CONECT      C8     3 C5   N9   N12
CONECT      N12    3 C8   C13  H12
CONECT      C13    4 N12  C25  C14  H13
CONECT      C25    3 C13  O26  O27
CONECT      O26    2 C25  H14
CONECT      O27    1 C25
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  BR1  S17
CONECT      BR1    1 C16
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H17
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  H18
CONECT      N22    3 C21  N23  H19
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H20
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O26
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 N22
CONECT      H20    1 C24
END   
HET    1B8             50
HETNAM     1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chlor
HETNAM   2 1B8 o-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
FORMUL      1B8    C21 H20 Br1 Cl1 N4 O2 S1

RESIDUE   1B9     43
CONECT      CL1    1 C6
CONECT      C6     3 CL1  C5   C1
CONECT      C5     3 C6   C4   H1
CONECT      C4     3 C5   C3   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C4   C2   C10
CONECT      C7     4 C2   C8   H4   H5
CONECT      C8     4 C7   C11  C12  N9
CONECT      C11    4 C8   H6   H7   H8
CONECT      C12    4 C8   H9   H10  H11
CONECT      N9     2 C8   C10
CONECT      C10    3 C3   N9   N13
CONECT      N13    3 C10  C14  H12
CONECT      C14    4 N13  C15  C18  H13
CONECT      C15    3 C14  O17  O16
CONECT      O17    1 C15
CONECT      O16    2 C15  H14
CONECT      C18    4 C14  C19  H15  H16
CONECT      C19    3 C18  C23  C20
CONECT      C23    3 C19  BR2  C22
CONECT      BR2    1 C23
CONECT      C20    3 C19  S21  H17
CONECT      S21    2 C20  C22
CONECT      C22    3 C23  S21  H18
CONECT      H1     1 C5
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 O16
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
END   
HET    1B9             43
HETNAM     1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-d
HETNAM   2 1B9 ihydroisoquinolin-1-yl)-L-alanine
FORMUL      1B9    C18 H18 Br1 Cl1 N2 O2 S1

RESIDUE   1BA     41
CONECT      N1     3 C8   N2   HN1
CONECT      C4     3 C5   C17  C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C16
CONECT      C8     4 N1   C7   H81  H82
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  O2   C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C4   C16  H17
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C4   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      N2     3 N1   C9   HN2
CONECT      C9     3 C10  N2   O1
CONECT      O1     1 C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      O2     2 C13  HO2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C7   C17  H16
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    1BA             41
HETNAM     1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
FORMUL      1BA    C17 H20 N2 O2

RESIDUE   1BB     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C9     4 C3   C10  H4   H5
CONECT      C10    4 C9   N11  C27  C28
CONECT      N11    2 C10  C12
CONECT      C12    3 C4   N11  N13
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  C15  C7   H7
CONECT      C15    4 C14  C26  H8   H9
CONECT      C27    4 C10  H10  H11  H12
CONECT      C28    4 C10  H13  H14  H15
CONECT      C7     3 C14  N8   N24
CONECT      N8     3 C7   C11  H16
CONECT      C11    3 N8   C13  H17
CONECT      C13    3 C11  C19  C8
CONECT      C19    3 C13  N24  O25
CONECT      N24    2 C7   C19
CONECT      O25    1 C19
CONECT      C26    3 C15  C29  C33
CONECT      C29    3 C26  C30  H18
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  C33  H21
CONECT      C33    3 C26  C32  H22
CONECT      C8     2 C13  N9
CONECT      N9     1 C8
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 N8
CONECT      H17    1 C11
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C32
CONECT      H22    1 C33
END   
HET    1BB             53
HETNAM     1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 1BB n-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidin
HETNAM   3 1BB e-5-carbonitrile
FORMUL      1BB    C24 H22 Cl1 N5 O1

RESIDUE   1BC     65
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C6   C2
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C12  C3
CONECT      C12    3 C4   N11  N13
CONECT      N11    3 C12  C10  H3
CONECT      C10    4 N11  C28  C27  C9
CONECT      C28    4 C10  H4   H5   H6
CONECT      C27    4 C10  H7   H8   H9
CONECT      C9     4 C10  C3   H10  H11
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 C1   C3   H12
CONECT      N13    2 C12  C14
CONECT      C14    4 N13  C15  C30  H13
CONECT      C15    4 C14  C11  H14  H15
CONECT      C11    3 C15  C13  C18
CONECT      C13    3 C11  C16  C23
CONECT      C16    3 C13  S17  H16
CONECT      S17    2 C16  C18
CONECT      C18    3 C11  S17  C19
CONECT      C19    4 C18  C20  H17  H18
CONECT      C20    4 C19  C21  H19  H20
CONECT      C21    4 C20  H21  H22  H23
CONECT      C23    3 C13  C24  C29
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 C24  N26  H25
CONECT      N26    2 N25  C29
CONECT      C29    3 C23  N26  H26
CONECT      C30    3 C14  N31  N35
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  O36
CONECT      C33    4 C32  C34  H27  H28
CONECT      C34    3 C33  N35  H29
CONECT      N35    2 C30  C34
CONECT      O36    1 C32
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 N11
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C2
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C29
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
END   
HET    1BC             65
HETNAM     1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoqu
HETNAM   2 1BC inolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4
HETNAM   3 1BC -yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
FORMUL      1BC    C27 H29 Cl1 N6 O1 S1

RESIDUE   1BD     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    4 O9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      C15    4 C4   F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO14    1 O14
END   
HET    1BD             28
HETSYN     1BD (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic
HETSYN   2 1BD  acid
HETNAM     1BD 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)
HETNAM   2 1BD oxy]propanoic acid
FORMUL      1BD    C11 H10 F3 N1 O3

RESIDUE   1BE     59
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C6   C2
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C12  C3
CONECT      C12    3 C4   N11  N13
CONECT      N11    2 C12  C10
CONECT      C10    4 N11  C28  C27  C9
CONECT      C28    4 C10  H3   H4   H5
CONECT      C27    4 C10  H6   H7   H8
CONECT      C9     4 C10  C3   H9   H10
CONECT      C3     3 C4   C9   C2
CONECT      C2     3 C1   C3   H11
CONECT      N13    3 C12  C14  H12
CONECT      C14    4 N13  C15  C7   H13
CONECT      C15    4 C14  C11  H14  H15
CONECT      C7     3 C14  O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H16
CONECT      C11    3 C15  C13  C18
CONECT      C13    3 C11  C16  C23
CONECT      C16    3 C13  S17  H17
CONECT      S17    2 C16  C18
CONECT      C18    3 C11  S17  C19
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      C21    4 C20  H22  H23  H24
CONECT      C23    3 C13  C24  C29
CONECT      C24    3 C23  N25  H25
CONECT      N25    3 C24  N26  H26
CONECT      N26    2 N25  C29
CONECT      C29    3 C23  N26  H27
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C28
CONECT      H4     1 C28
CONECT      H5     1 C28
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C2
CONECT      H12    1 N13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 O9
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 N25
CONECT      H27    1 C29
END   
HET    1BE             59
HETNAM     1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1BE -[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
FORMUL      1BE    C24 H27 Cl1 N4 O2 S1

RESIDUE   1BF     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C7     3 C2   C6   H3
CONECT      C6     3 C7   C5   C11
CONECT      C5     3 C4   C6   C8
CONECT      C11    4 C6   C10  H4   H5
CONECT      C10    4 C11  C28  C29  N9
CONECT      C28    4 C10  H6   H7   H8
CONECT      C29    4 C10  H9   H10  H11
CONECT      N9     2 C10  C8
CONECT      C8     3 C5   N9   N12
CONECT      N12    3 C8   C13  H12
CONECT      C13    4 N12  C25  C14  H13
CONECT      C25    3 C13  O26  O27
CONECT      O26    2 C25  H14
CONECT      O27    1 C25
CONECT      C14    4 C13  C15  H15  H16
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  S17  H17
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  H19
CONECT      N22    3 C21  N23  H20
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H21
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O26
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 N22
CONECT      H21    1 C24
END   
HET    1BF             50
HETNAM     1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3
HETNAM   2 1BF -[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
FORMUL      1BF    C21 H21 Cl1 N4 O2 S1

RESIDUE   1BG     83
CONECT      N2     3 C1   C3   H4
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C17  C11  H11
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C16  C12  H12
CONECT      C16    4 C11  C15  H21  H22
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C13  H17  H18
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H13  H14
CONECT      N19    3 C17  C20  C28
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H36
CONECT      C33    4 N32  C34  C42  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H44
CONECT      C39    3 C38  C40  H45
CONECT      C40    3 C39  C41  H46
CONECT      C41    3 C40  C42  H47
CONECT      C42    3 C33  C37  C41
CONECT      H4     1 N2
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C40
CONECT      H47    1 C41
END   
HET    1BG             83
HETNAM     1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)ami
HETNAM   2 1BG no]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oc
HETNAM   3 1BG tahydropyrrolo[1,2-a]pyrazine-3-carboxamide
FORMUL      1BG    C30 H45 N5 O3

RESIDUE   1BH     67
CONECT      C1     4 C21  O1   H11  H12
CONECT      C3     3 N1   O1   O2
CONECT      O4     1 C7
CONECT      O5     2 C9   HO5
CONECT      C7     3 O4   C6   N3
CONECT      C8     4 C9   N3   C81  H8
CONECT      C9     4 O5   C8   CC   H9
CONECT      C21    3 C1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C41  C5   H4
CONECT      C41    4 C4  H411 H412 H413
CONECT      C5     3 C4   O3   N2
CONECT      O3     1 C5
CONECT      N2     3 C5   CD   C6
CONECT      CD     4 N2   CG   HD1  HD2
CONECT      C6     4 C7   N2   C61  H6
CONECT      C61    4 C6   CG  H611 H612
CONECT      CG     4 CD   C61  HG1  HG2
CONECT      N3     3 C7   C8   HN3
CONECT      C81    4 C8   C82 H811 H812
CONECT      C82    3 C81  C83  C87
CONECT      C83    3 C82  C84  H83
CONECT      C87    3 C82  C86  H87
CONECT      C84    3 C83  C85  H84
CONECT      C86    3 C87  C85  H86
CONECT      C85    3 C84  C86  H85
CONECT      CC     4 C9   HC1  HC2  HC3
CONECT      O1     2 C1   C3
CONECT      C26    3 C21  C25  H26
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      O2     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H6     1 C6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN3    1 N3
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H83    1 C83
CONECT      H87    1 C87
CONECT      H84    1 C84
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HC3    1 CC
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    1BH             67
HETNAM     1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
FORMUL      1BH    C26 H33 N3 O5

RESIDUE   1BI     74
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      N7     3 C3   C8   C24
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C15  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C15  H11  H12
CONECT      C15    4 C10  C14  H13  H14
CONECT      C16    3 C8   C17  C20
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  O19  H16
CONECT      O19    2 C18  C20
CONECT      C20    3 C16  O19  H17
CONECT      C21    3 C1   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  S36  H18
CONECT      C24    4 N7   C25  H19  H20
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C32
CONECT      C28    4 N27  C29  H21  H22
CONECT      C29    4 C28  O30  H23  H24
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  H25  H26
CONECT      C32    4 N27  C31  H27  H28
CONECT      S36    4 N23  O37  O38  C39
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      C39    3 S36  C40  C44
CONECT      C40    3 C39  C41  H29
CONECT      C41    3 C40  C42  H30
CONECT      C42    3 C41  C43  H31
CONECT      C43    3 C42  C44  H32
CONECT      C44    3 C39  C43  H33
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 N23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C40
CONECT      H30    1 C41
CONECT      H31    1 C42
CONECT      H32    1 C43
CONECT      H33    1 C44
END   
HET    1BI             74
HETNAM     1BI 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxo
HETNAM   2 1BI ethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
FORMUL      1BI    C31 H33 N3 O6 S1

RESIDUE   1BJ     42
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N8
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   N17  C19
CONECT      N8     3 C2   C9   H3
CONECT      C9     4 N8   C10  C14  H4
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C11  C13  O15  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C9   C13  H12  H13
CONECT      O15    2 C12  H14
CONECT      C16    3 N17  C18  H15
CONECT      N17    2 N7   C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 N7   C18  C20
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 O15
CONECT      H15    1 C16
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    1BJ             42
HETNAM     1BJ trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclo
HETNAM   2 1BJ hexanol
FORMUL      1BJ    C17 H19 N5 O1

RESIDUE   1BK     58
CONECT      N1     3 C2   C17  H1
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N7   N8
CONECT      N7     2 C2   C6
CONECT      N8     3 C6   N9   C11
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H4
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C12  C14  O24
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    4 N1   C18  C22  H8
CONECT      C18    4 C17  C19  H9   H10
CONECT      C19    4 C18  C20  H11  H12
CONECT      C20    4 C19  C21  O23  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C17  C21  H16  H17
CONECT      O23    2 C20  H18
CONECT      O24    2 C13  C25
CONECT      C25    4 O24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 C26  S28  H23  H24
CONECT      S28    4 C27  C29  O30  O31
CONECT      C29    4 S28  H25  H26  H27
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      H1     1 N1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C10
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 O23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C29
END   
HET    1BK             58
HETNAM     1BK trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1
HETNAM   2 1BK -yl}pyrimidin-2-yl)amino]cyclohexanol
FORMUL      1BK    C21 H27 N5 O4 S1

RESIDUE   1BL     82
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   C9
CONECT      C5     3 C4   C6   F8
CONECT      C4     3 C3   C5   H2
CONECT      C10    4 C11  C9   N16  H3
CONECT      C11    4 C10  C12  O40  H4
CONECT      C12    4 C11  N13  H5   H6
CONECT      C9     4 C3   C10  H7   H8
CONECT      C1     3 C2   C6   F7
CONECT      C6     3 C5   C1   H9
CONECT      O24    1 C17
CONECT      C17    3 O24  C18  N16
CONECT      C18    4 C17  C19  H10  H11
CONECT      C19    4 C18  C20  H12  H13
CONECT      C20    4 C19  O41  C21  H14
CONECT      O41    2 C20  H15
CONECT      C21    3 C20  O23  O22
CONECT      O23    1 C21
CONECT      O22    2 C21  H16
CONECT      N16    3 C10  C17  H17
CONECT      F8     1 C5
CONECT      F7     1 C1
CONECT      O40    2 C11  H18
CONECT      N13    3 C12  C14  H19
CONECT      C14    4 N13  C29  C25  C30
CONECT      C29    4 C14  C28  H21  H22
CONECT      C28    4 C29  C27  H23  H24
CONECT      C27    4 C28  C26  H25  H26
CONECT      C26    4 C27  C25  H27  H28
CONECT      C25    4 C14  C26  H29  H30
CONECT      C30    3 C14  C35  C31
CONECT      C35    3 C30  C34  H31
CONECT      C34    3 C35  C36  C33
CONECT      C36    4 C34  C39  C38  C37
CONECT      C39    4 C36  H32  H33  H34
CONECT      C38    4 C36  H35  H36  H37
CONECT      C37    4 C36  H38  H39  H40
CONECT      C33    3 C34  C32  H41
CONECT      C32    3 C33  C31  H42
CONECT      C31    3 C30  C32  H43
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C6
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 O41
CONECT      H16    1 O22
CONECT      H17    1 N16
CONECT      H18    1 O40
CONECT      H19    1 N13
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C35
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C39
CONECT      H35    1 C38
CONECT      H36    1 C38
CONECT      H37    1 C38
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C33
CONECT      H42    1 C32
CONECT      H43    1 C31
END   
HET    1BL             82
HETNAM     1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]a
HETNAM   2 1BL mino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}
HETNAM   3 1BL -2-hydroxy-5-oxopentanoic acid
FORMUL      1BL    C31 H42 F2 N2 O5

RESIDUE   1BM     61
CONECT      O21    2 C17 HO21
CONECT      C17    3 O21  C13  C14
CONECT      C13    3 C17  C16  H13
CONECT      C16    3 C13  C15  H16
CONECT      C15    3 C16  C19  C11
CONECT      C19    4 C15 H191 H192 H193
CONECT      C14    3 C17  C11  H14
CONECT      C11    3 C15  C14  N3
CONECT      N3     3 C11  C2   HN3
CONECT      C2     3 N3   N1   C9
CONECT      N1     2 C2   C5
CONECT      C9     3 C2   C8   H9
CONECT      C8     3 C9   N10  N6
CONECT      N10    3 C8   C27 HN10
CONECT      C27    4 N10  C30 H271 H272
CONECT      C30    4 C27  N34 H301 H302
CONECT      N34    3 C30  C36  C35
CONECT      C36    4 N34  C42 H361 H362
CONECT      C42    4 C36 H421 H422 H423
CONECT      C35    4 N34  C38 H351 H352
CONECT      C38    4 C35 H381 H382 H383
CONECT      N6     2 C8   C5
CONECT      C5     3 N1   N6   N7
CONECT      N7     3 C5   C49  C50
CONECT      C49    3 N7   C54  C53
CONECT      C54    3 C49  C58  H54
CONECT      C53    3 C49  N51  C55
CONECT      N51    2 C53  C50
CONECT      C50    3 N7   N51  H50
CONECT      C55    3 C53  C56  H55
CONECT      C56    3 C55  C58  H56
CONECT      C58    3 C54  C56  H58
CONECT     HO21    1 O21
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H54    1 C54
CONECT      H50    1 C50
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H58    1 C58
END   
HET    1BM             61
HETNAM     1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]
HETNAM   2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
FORMUL      1BM    C24 H29 N7 O1

RESIDUE   1BN     22
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   N2   H2
CONECT      N1     3 C1   C3   C4
CONECT      C3     3 N1   N2   H3
CONECT      N2     2 C2   C3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1BN             22
HETSYN     1BN 1-BENZYLIMIDAZOLE
HETNAM     1BN 1-BENZYL-1H-IMIDAZOLE
FORMUL      1BN    C10 H10 N2

RESIDUE   1BO     15
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   OH   H41  H42
CONECT      OH     2 C4   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO     1 OH
END   
HET    1BO             15
HETSYN     1BO BUTAN-1-OL
HETNAM     1BO 1-BUTANOL
FORMUL      1BO    C4 H10 O1

RESIDUE   1BP     12
CONECT      BR     1 C1
CONECT      C1     4 BR   C2   H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2  HO21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HO21    1 O2
END   
HET    1BP             12
HETNAM     1BP 1-BROMOPROPANE-2-OL
FORMUL      1BP    C3 H7 Br1 O1

RESIDUE   1BQ     59
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   S15
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C9   N12  H7
CONECT      N12    2 N10  C13
CONECT      C13    3 N12  C14  H8
CONECT      C14    3 C9   C13  S15
CONECT      S15    4 N2   C14  O16  O17
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 C6   C19  C23
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H11
CONECT      C23    3 C18  C22  H12
CONECT      C24    3 C21  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C34
CONECT      C27    4 N26  C28  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C29    4 C28  C30  C33  H17
CONECT      C30    4 C29  C31  H18  H19
CONECT      C31    4 C30  O32  H20  H21
CONECT      O32    2 C31  H22
CONECT      C33    4 C29  C34  H23  H24
CONECT      C34    4 N26  C33  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 N10
CONECT      H8     1 C13
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 O32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C34
CONECT      H26    1 C34
END   
HET    1BQ             59
HETNAM     1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-diox
HETNAM   2 1BQ ido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)ph
HETNAM   3 1BQ enyl]methanone
FORMUL      1BQ    C24 H26 N4 O4 S1

RESIDUE   1BR     55
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   S27
CONECT      C3     3 N2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     3 C6   C8   H6
CONECT      C8     4 N7   C9   H7   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C9   C13  H12
CONECT      C15    4 C12  C16  C17  C18
CONECT      C16    4 C15  H13  H14  H15
CONECT      C17    4 C15  H16  H17  H18
CONECT      C18    4 C15  H19  H20  H21
CONECT      C19    3 C6   C20  H22
CONECT      C20    3 C3   C19  C21
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  N25
CONECT      N25    3 C21  N24  C26
CONECT      C26    4 N25  H24  H25  H26
CONECT      S27    4 N2   C22  O28  O29
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C26
CONECT      H26    1 C26
END   
HET    1BR             55
HETNAM     1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo
HETNAM   2 1BR [4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
FORMUL      1BR    C22 H26 N4 O2 S1

RESIDUE   1BS     57
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C9     4 C3   C10  H4   H5
CONECT      C10    4 C9   N11  C27  C28
CONECT      N11    2 C10  C12
CONECT      C12    3 C4   N11  N13
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  C15  C7   H7
CONECT      C15    4 C14  C26  H8   H9
CONECT      C27    4 C10  H10  H11  H12
CONECT      C28    4 C10  H13  H14  H15
CONECT      C7     3 C14  N8   N24
CONECT      N8     3 C7   C16  H16
CONECT      C19    3 N24  O25  C8
CONECT      N24    2 C7   C19
CONECT      O25    1 C19
CONECT      C26    3 C15  C29  C33
CONECT      C29    3 C26  C30  H17
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C30  C32  H19
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C26  C32  H21
CONECT      C8     3 C19  C16  C21
CONECT      C16    3 N8   C8   C17
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  N20  H23
CONECT      N20    2 C18  C21
CONECT      C21    3 C8   N20  H24
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 N13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 N8
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C33
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C21
END   
HET    1BS             57
HETNAM     1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli
HETNAM   2 1BS n-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H
HETNAM   3 1BS )-one
FORMUL      1BS    C26 H24 Cl1 N5 O1

RESIDUE   1BT     50
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  C12
CONECT      C08    4 C07  H4   H5   H6
CONECT      C09    3 C05  C10  H7
CONECT      C10    3 C09  C11  C12
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    3 C07  C10  N13
CONECT      N13    3 C12  C14  H11
CONECT      C14    3 N13  N15  N32
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  C20
CONECT      N17    3 C16  C18  H12
CONECT      C18    3 N17  N19  H13
CONECT      N19    2 C18  C20
CONECT      C20    3 C16  N19  C21
CONECT      C21    3 C20  N22  N32
CONECT      N22    3 C21  C23  H15
CONECT      C23    3 N22  C24  C31
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  N26  C29
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  S28  H17
CONECT      S28    2 C27  C29
CONECT      C29    3 C25  S28  C30
CONECT      C30    3 C29  C31  H18
CONECT      C31    3 C23  C30  H19
CONECT      N32    2 C14  C21
CONECT      H1     1 C03
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C08
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 N13
CONECT      H12    1 N17
CONECT      H13    1 C18
CONECT      H15    1 N22
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C30
CONECT      H19    1 C31
END   
HET    1BT             50
HETNAM     1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-y
HETNAM   2 1BT l]amino}-3,5-dimethylphenyl)prop-2-enenitrile
FORMUL      1BT    C23 H18 N8 S1

RESIDUE   1BU     68
CONECT      C4     3 C5   N3   CAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAQ  CAI
CONECT      CAQ    3 CBA  CBE  HAQ
CONECT      CAI    3 CBA  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CBE  HAJ
CONECT      CBE    3 CAQ  CAJ  NBK
CONECT      NBK    3 CBE  NAV  CBG
CONECT      NAV    2 NBK  CBF
CONECT      CBF    3 NAV  CBL  CAR
CONECT      CBL    4 CBF  CAC  CAD  CAB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CAD    4 CBL  HAD HADA HADB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAR    3 CBF  CBG  HAR
CONECT      CBG    3 NBK  CAR  NAX
CONECT      NAX    3 CBG  CAZ HNAX
CONECT      CAZ    3 NAX  OAF  NAW
CONECT      OAF    1 CAZ
CONECT      NAW    3 CAZ  CBC HNAW
CONECT      CBC    3 NAW  CAL  CAK
CONECT      CAL    3 CBC  CAN  HAL
CONECT      CAN    3 CAL  CBD  HAN
CONECT      CAK    3 CBC  CAM  HAK
CONECT      CAM    3 CAK  CBD  HAM
CONECT      CBD    3 CAN  CAM  NAY
CONECT      NAY    3 C6   CBD HNAY
CONECT      CAS    3 C5   CBB  HAS
CONECT      CBB    3 CAS  NAE  CAO
CONECT      NAE    3 CBB HNAE HNAA
CONECT      CAO    3 CBB  CAP  HAO
CONECT      CAP    3 C4   CAO  HAP
CONECT      C2     3 N1   N3   H2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAQ    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAR    1 CAR
CONECT     HNAX    1 NAX
CONECT     HNAW    1 NAW
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HNAY    1 NAY
CONECT      HAS    1 CAS
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H2     1 C2
END   
HET    1BU             68
HETSYN     1BU 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-b
HETSYN   2 1BU utyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
HETNAM     1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b
HETNAM   2 1BU utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      1BU    C29 H30 N8 O1

RESIDUE   1BV    109
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C1   C2   S4   C40
CONECT      S4     4 C3   O5   O6   N7
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      N7     3 S4   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  C12  N15
CONECT      C11    4 C10  C12  H6   H7
CONECT      C12    4 C10  C11  C13  H8
CONECT      C13    4 C12  C14  H9   H10
CONECT      C14    4 C13  C30  H11  H12
CONECT      N15    3 C10  C16  H13
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  N22  H14
CONECT      C19    4 C18  C20  H15  H16
CONECT      C20    4 C19  C21  O41  H17
CONECT      C21    4 C20  N22  H18  H19
CONECT      N22    3 C18  C21  C23
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  N31  H20
CONECT      C26    3 C25  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    4 C27  C29  H23  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C14  C29  H26
CONECT      N31    3 C25  C32  H27
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    3 C32  N35  C38
CONECT      N35    2 C34  N36
CONECT      N36    3 N35  C37  C39
CONECT      C37    3 N36  C38  H28
CONECT      C38    3 C34  C37  H29
CONECT      C39    4 N36  H30  H31  H32
CONECT      C40    4 C3   H33  H34  H35
CONECT      O41    2 C20  C42
CONECT      C42    3 O41  C43  C47
CONECT      C43    3 C42  C44  H36
CONECT      C44    3 C43  N45  O52
CONECT      N45    2 C44  C46
CONECT      C46    3 N45  C47  C51
CONECT      C47    3 C42  C46  C48
CONECT      C48    3 C47  C49  H37
CONECT      C49    3 C48  C50  H38
CONECT      C50    3 C49  C51  O56
CONECT      C51    3 C46  C50  C58
CONECT      O52    2 C44  C53
CONECT      C53    4 O52  C54  C55  H39
CONECT      C54    4 C53  H40  H41  H42
CONECT      C55    4 C53  H43  H44  H45
CONECT      O56    2 C50  C57
CONECT      C57    4 O56  H46  H47  H48
CONECT      C58    4 C51  H49  H50  H51
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 N7
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 N15
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 N31
CONECT      H28    1 C37
CONECT      H29    1 C38
CONECT      H30    1 C39
CONECT      H31    1 C39
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C43
CONECT      H37    1 C48
CONECT      H38    1 C49
CONECT      H39    1 C53
CONECT      H40    1 C54
CONECT      H41    1 C54
CONECT      H42    1 C54
CONECT      H43    1 C55
CONECT      H44    1 C55
CONECT      H45    1 C55
CONECT      H46    1 C57
CONECT      H47    1 C57
CONECT      H48    1 C57
CONECT      H49    1 C58
CONECT      H50    1 C58
CONECT      H51    1 C58
END   
HET    1BV            109
HETNAM     1BV (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-
HETNAM   2 1BV (propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopro
HETNAM   3 1BV pyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]am
HETNAM   4 1BV ino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodeca
HETNAM   5 1BV hydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadec
HETNAM   6 1BV ine-14a(5H)-carboxamide
FORMUL      1BV    C41 H51 N7 O9 S1

RESIDUE   1BW     36
CONECT      C1     4 C2   N5   H1   H2
CONECT      C2     4 C1   N2   C3   H3
CONECT      N2     3 C2   C7   H4
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   C9   H5   H6
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   H7
CONECT      O3     2 C3   H8
CONECT      C4     4 C3   O4   C5   H9
CONECT      O4     2 C4   H10
CONECT      C5     4 C4   C6   N5   H11
CONECT      C6     4 C5   O6   H12  H13
CONECT      O6     2 C6   H14
CONECT      N5     3 C1   C5   H15
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   H19  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 O6
CONECT      H15    1 N5
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
END   
HET    1BW             36
HETNAM     1BW N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid
HETNAM   2 1BW in-3-yl]butanamide
FORMUL      1BW    C10 H20 N2 O4

RESIDUE   1BX     30
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  C07  N
CONECT      C03    3 C04  N    O01
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C01  C04  C06
CONECT      C06    4 C05  H3   H4   H5
CONECT      C07    4 C02  C08  H6   H7
CONECT      C08    3 C07  C09  C
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  C12  O02
CONECT      C12    3 C11  C    H10
CONECT      C      3 C08  C12  H11
CONECT      N      3 C02  C03  O
CONECT      O01    1 C03
CONECT      O02    2 C11  H12
CONECT      O      2 N    H13
CONECT      H1     1 C01
CONECT      H2     1 C04
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C06
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C
CONECT      H12    1 O02
CONECT      H13    1 O
END   
HET    1BX             30
HETNAM     1BX 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
FORMUL      1BX    C13 H13 N1 O3

RESIDUE   1BY     29
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N2   H7
CONECT      N2     2 C7   C3
CONECT      C3     3 C4   N2   N1
CONECT      N1     3 C3   C2   HN1
CONECT      C2     4 N1   C1   H21  H22
CONECT      C1     4 C2   P1   P2   H1
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     2 P2   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
END   
HET    1BY             29
HETNAM     1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC
HETNAM   2 1BY ID)
FORMUL      1BY    C7 H12 N2 O6 P2

RESIDUE   1BZ     29
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   N1   C6
CONECT      N1     3 C2   C3   O2
CONECT      C3     3 N1   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C1   C4   C13
CONECT      O1     1 C3
CONECT      C6     4 C2   C10  H5   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      C13    4 C5   H12  H13  H14
CONECT      O2     2 N1   H15
CONECT      H1     1 C1
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 O2
END   
HET    1BZ             29
HETNAM     1BZ 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
FORMUL      1BZ    C13 H13 N1 O2

RESIDUE   1C0     65
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C30
CONECT      C06    3 C05  O07  C34
CONECT      O07    2 C06  C08
CONECT      C08    3 O07  C09  C30
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  N11  C28
CONECT      N11    3 C10  C12  S24
CONECT      C12    4 N11  C13  H6   H7
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  O17  H9   H10
CONECT      O17    2 C16  B18
CONECT      B18    3 O17  O19  C20
CONECT      O19    2 B18  H11
CONECT      C20    3 C15  B18  C21
CONECT      C21    3 C20  F22  C23
CONECT      F22    1 C21
CONECT      C23    3 C13  C21  H12
CONECT      S24    4 N11  C25  O26  O27
CONECT      C25    4 S24  H13  H14  H15
CONECT      O26    1 S24
CONECT      O27    1 S24
CONECT      C28    3 C10  C29  C31
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C05  C08  C29
CONECT      C31    4 C28  C32  C33  H17
CONECT      C32    4 C31  C33  H18  H19
CONECT      C33    4 C31  C32  H20  H21
CONECT      C34    3 C06  C35  C40
CONECT      C35    3 C34  C36  H22
CONECT      C36    3 C35  C37  H23
CONECT      C37    3 C36  F38  C39
CONECT      F38    1 C37
CONECT      C39    3 C37  C40  H24
CONECT      C40    3 C34  C39  H25
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C09
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 O19
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C35
CONECT      H23    1 C36
CONECT      H24    1 C39
CONECT      H25    1 C40
END   
HET    1C0             65
HETNAM     1C0 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-b
HETNAM   2 1C0 enzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-flu
HETNAM   3 1C0 orophenyl)-N-methyl-1-benzofuran-3-carboxamide
FORMUL      1C0    C28 H25 B1 F2 N2 O6 S1

RESIDUE   1C1     48
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  N03  N28
CONECT      N03    3 C02  C04  H3
CONECT      C04    4 N03  C05  H4   H5
CONECT      C05    4 C04  C06  C13  H6
CONECT      C06    4 C05  C07  H7   H8
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C08  C10  H10
CONECT      C10    3 C09  C11  H11
CONECT      C11    3 C10  C12  H12
CONECT      C12    3 C07  C11  C13
CONECT      C13    4 C05  C12  N14  H13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H15
CONECT      C20    3 N19  C21  C27
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  F23  C24
CONECT      F23    1 C22
CONECT      C24    3 C22  CL1  C26
CONECT      CL1    1 C24
CONECT      C26    3 C24  C27  H17
CONECT      C27    3 C20  C26  H18
CONECT      N28    3 C02  H19  H20
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N03
CONECT      H4     1 C04
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C08
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H15    1 N19
CONECT      H16    1 C21
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 N28
CONECT      H20    1 N28
END   
HET    1C1             48
HETSYN     1C1 [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoy
HETSYN   2 1C1 l]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)me
HETSYN   3 1C1 thylidene]azanium
HETNAM     1C1 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](ox
HETNAM   2 1C1 o)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)
HETNAM   3 1C1 methaniminium
FORMUL      1C1    C19 H20 Cl1 F1 N5 O2 1+

RESIDUE   1C2     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N3     3 S1   C15  HN3
CONECT      C15    3 N3   C16  C14
CONECT      C16    3 C15  C1   H16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C2
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C7   C4
CONECT      C7     3 N2   O3   O2
CONECT      O3     1 C7
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C11  C10  C9
CONECT      C11    4 C8  H111 H112 H113
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C4     4 N2   C5   C3   H4
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C13  C3   C1
CONECT      C1     3 C16  C2   H1
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
END   
HET    1C2             49
HETNAM     1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      1C2    C16 H23 N3 O6 S1

RESIDUE   1C3     42
CONECT      C2     3 C1   C3   H1
CONECT      O2     2 C9   C8
CONECT      C4     4 C3   N    H2   H3
CONECT      C5     3 C6   C3   H4
CONECT      C6     3 C5   C8   O1
CONECT      C9     4 O2   H5   H6   H7
CONECT      C8     3 O2   C6   C1
CONECT      C1     3 C2   C8   O20
CONECT      O20    2 C1   C10
CONECT      C10    4 O20  H8   H9   H10
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H11  H12  H13
CONECT      C3     3 C2   C4   C5
CONECT      N      3 C4   CD   CA
CONECT      CD     4 N    CG   H15  H16
CONECT      CA     4 N    CB   C    H17
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CD   CB   H20  H21
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H15    1 CD
CONECT      H16    1 CD
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    1C3             42
HETNAM     1C3 1-(3,4,5-trimethoxybenzyl)-L-proline
FORMUL      1C3    C15 H21 N1 O5

RESIDUE   1C4    106
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H5
CONECT      C2B    4 C1B  O2B  C3B  H6
CONECT      O2B    2 C2B  H7
CONECT      C3B    4 C2B  O3B  C4B  H8
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H9
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  H10
CONECT      C4B    4 C3B  O4B  C5B  H11
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H12  H13
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H14
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H15
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H16  H17
CONECT      CDP    4 CBP  H18  H19  H20
CONECT      CEP    4 CBP  H21  H22  H23
CONECT      CAP    4 CBP  OAP  C9P  H24
CONECT      OAP    2 CAP  H25
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H26
CONECT      C7P    4 N8P  C6P  H27  H28
CONECT      C6P    4 C7P  C5P  H29  H30
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H31
CONECT      C3P    4 N4P  C2P  H32  H33
CONECT      C2P    4 C3P  S1P  H34  H35
CONECT      S1P    2 C2P  C8
CONECT      CA     4 C    CB   N2   H36
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H37
CONECT      O      1 C
CONECT      CB     4 CA   CG   H38  H39
CONECT      CG     4 CB   CD   H40  H41
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H42
CONECT      OE2    1 CD
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 S1P  C7   H43  H44
CONECT      O7     1 C7
CONECT      N2     3 CA   C7   H45
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 C1B
CONECT      H6     1 C2B
CONECT      H7     1 O2B
CONECT      H8     1 C3B
CONECT      H9     1 O7A
xxCONECT      H10    1 O9A
CONECT      H11    1 C4B
CONECT      H12    1 C5B
CONECT      H13    1 C5B
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O5A
CONECT      H16    1 CCP
CONECT      H17    1 CCP
CONECT      H18    1 CDP
CONECT      H19    1 CDP
CONECT      H20    1 CDP
CONECT      H21    1 CEP
CONECT      H22    1 CEP
CONECT      H23    1 CEP
CONECT      H24    1 CAP
CONECT      H25    1 OAP
CONECT      H26    1 N8P
CONECT      H27    1 C7P
CONECT      H28    1 C7P
CONECT      H29    1 C6P
CONECT      H30    1 C6P
CONECT      H31    1 N4P
CONECT      H32    1 C3P
CONECT      H33    1 C3P
CONECT      H34    1 C2P
CONECT      H35    1 C2P
CONECT      H36    1 CA
CONECT      H37    1 OXT
CONECT      H38    1 CB
CONECT      H39    1 CB
CONECT      H40    1 CG
CONECT      H41    1 CG
CONECT      H42    1 OE1
CONECT      H43    1 C8
CONECT      H44    1 C8
CONECT      H45    1 N2
END   
HET    1C4            106
HETNAM     1C4 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-puri
HETNAM   2 1C4 n-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]
HETNAM   3 1C4 -3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-tri
HETNAM   4 1C4 oxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda
HETNAM   5 1C4 ~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-
HETNAM   6 1C4 preferred name)
FORMUL      1C4    C28 H45 N8 O21 P3 S1

RESIDUE   1C5     80
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    3 C9   N1   O1
CONECT      C11    3 C12  N2   O2
CONECT      C12    4 C11  C13  N3   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O3   O4
CONECT      C16    3 C17  N3   O5
CONECT      C17    4 C16  C18  N4   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O4P
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C26  N4   O6
CONECT      C26    4 C25 H261 H262 H263
CONECT      N1     3 C10 HN11 HN12
CONECT      N2     3 C9   C11  HN2
CONECT      N3     3 C12  C16  HN3
CONECT      N4     3 C17  C25  HN4
CONECT      O1     1 C10
CONECT      O2     1 C11
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      O5     1 C16
CONECT      O6     1 C25
CONECT      O4P    2 C22  P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    1C5             80
HETNAM     1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL
HETNAM   2 1C5 METHYL]ALANINYL]-AMINE
FORMUL      1C5    C26 H39 N4 O10 P1

RESIDUE   1C6     42
CONECT      S      2 CB   CF1
CONECT      CB     4 S    CG   H1   H2
CONECT      CG     3 CB   CD1  N1
CONECT      CD1    3 CG   C3   CE1
CONECT      C3     4 CD1  H3   H4   H5
CONECT      CE1    3 CD1  O2   CZ
CONECT      O2     2 CE1  C2
CONECT      C2     4 O2   H6   H7   H8
CONECT      CZ     3 CE1  C1   CE2
CONECT      C1     4 CZ   H9   H10  H11
CONECT      CE2    3 CZ   N1   H12
CONECT      N1     2 CG   CE2
CONECT      CF1    3 S    NV   NE1
CONECT      NV     3 CF1  CX2  H13
CONECT      CX2    3 NV   CS2  CE3
CONECT      CS2    3 CX2  NE1  CZ2
CONECT      NE1    2 CF1  CS2
CONECT      CE3    3 CX2  CZ3  H15
CONECT      CZ3    3 CE3  O3   CH2
CONECT      O3     2 CZ3  C4
CONECT      C4     4 O3   H16  H17  H18
CONECT      CH2    3 CZ3  CZ2  H19
CONECT      CZ2    3 CS2  CH2  H20
CONECT      H1     1 CB
CONECT      H2     1 CB
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 CE2
CONECT      H13    1 NV
CONECT      H15    1 CE3
CONECT      H16    1 C4
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 CH2
CONECT      H20    1 CZ2
END   
HET    1C6             42
HETSYN     1C6 omeprazole, prilosec
HETNAM     1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methy
HETNAM   2 1C6 l]sulfanyl}-1H-benzimidazole
FORMUL      1C6    C17 H19 N3 O2 S1

RESIDUE   1C7     56
CONECT      O18    1 C8
CONECT      C8     3 O18  N7   C9
CONECT      N7     3 C8   C19  C2
CONECT      C19    4 N7   H1   H2   H3
CONECT      C2     3 N7   C3   C1
CONECT      C9     4 C8   C16  N10  H4
CONECT      C16    4 C9   C17  H5   H6
CONECT      C17    4 C16  H7   H8   H9
CONECT      N10    3 C9   C11  C3
CONECT      C11    4 N10  C15  C12  H10
CONECT      C15    4 C11  C14  H11  H12
CONECT      C14    4 C15  C13  H13  H14
CONECT      C13    4 C14  C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C3     3 C2   N10  N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N20
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H19
CONECT      N20    3 C5   C24  C21
CONECT      C24    3 N20  C23  H20
CONECT      C23    3 C24  N22  H21
CONECT      N22    2 C23  C21
CONECT      C21    3 N20  N22  C25
CONECT      C25    3 C21  C30  C26
CONECT      C30    3 C25  C29  H22
CONECT      C29    3 C30  C28  H23
CONECT      C28    3 C29  C27  H24
CONECT      C27    3 C28  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C9
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C1
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C30
CONECT      H23    1 C29
CONECT      H24    1 C28
CONECT      H25    1 C27
CONECT      H26    1 C26
END   
HET    1C7             56
HETNAM     1C7 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imid
HETNAM   2 1C7 azol-1-yl)-7,8-dihydropteridin-6(5H)-one
FORMUL      1C7    C23 H26 N6 O1

RESIDUE   1C8     52
CONECT      O12    1 C9
CONECT      C9     3 O12  N10  C8
CONECT      N10    3 C9   C11  C2
CONECT      C11    4 N10  H1   H2   H3
CONECT      C2     3 N10  C3   C1
CONECT      C8     4 C9   C13  N7   H4
CONECT      C13    4 C8   C14  H5   H6
CONECT      C14    4 C13  H7   H8   H9
CONECT      N7     3 C8   C15  C3
CONECT      C15    4 N7   C19  C16  H10
CONECT      C19    4 C15  C18  H11  H12
CONECT      C18    4 C19  C17  H13  H14
CONECT      C17    4 C18  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C3     3 C2   N7   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N20
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H19
CONECT      N20    3 C5   C24  C21
CONECT      C24    3 N20  C23  H20
CONECT      C23    3 C24  N22  H21
CONECT      N22    2 C23  C21
CONECT      C21    3 N20  N22  C25
CONECT      C25    3 C21  C29  N26
CONECT      C29    3 C25  S28  H22
CONECT      S28    2 C29  C27
CONECT      C27    3 S28  N26  H23
CONECT      N26    2 C25  C27
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C1
CONECT      H20    1 C24
CONECT      H21    1 C23
CONECT      H22    1 C29
CONECT      H23    1 C27
END   
HET    1C8             52
HETNAM     1C8 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4
HETNAM   2 1C8 -yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
FORMUL      1C8    C20 H23 N7 O1 S1

RESIDUE   1C9     58
CONECT      C1     3 C2   C6   N13
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N14
CONECT      N14    3 C10  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  CL
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C18
CONECT      CL     1 C17
CONECT      O11    2 C2   C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      N13    3 C1   C26 HN13
CONECT      C26    3 N13  C24  O27
CONECT      C24    3 C26  C23  H24
CONECT      C23    3 C24  C25  H23
CONECT      C25    4 C23  N33  H25 H25A
CONECT      N33    3 C25  C30  C34
CONECT      O27    1 C26
CONECT      C30    4 N33  C31 H161  H17
CONECT      C31    4 C30  C32  H18 H191
CONECT      C32    4 C31  C33 H201  H21
CONECT      C33    4 C32  C34  H22 H231
CONECT      C34    4 N33  C33 H241 H251
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN14    1 N14
CONECT     HN13    1 N13
CONECT     H161    1 C30
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT     H191    1 C31
CONECT     H201    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT     H231    1 C33
CONECT     H241    1 C34
CONECT     H251    1 C34
END   
HET    1C9             58
HETSYN     1C9 Dacomitinib
HETNAM     1C9 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyqui
HETNAM   2 1C9 nazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
FORMUL      1C9    C24 H25 Cl1 F1 N5 O2

RESIDUE   1CA     54
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20  O21 H211 H212
CONECT      O3     1 C3
CONECT      O20    1 C20
CONECT      O21    2 C21  HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO     1 O21
END   
HET    1CA             54
HETSYN     1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE
HETNAM     1CA DESOXYCORTICOSTERONE
FORMUL      1CA    C21 H30 O3

RESIDUE   1CB     17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C1     4 C2   C4   N2   H1
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C2   C5   H31  H32
CONECT      N2     3 C1  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1CB             17
HETNAM     1CB CYCLOPENTANAMINE
FORMUL      1CB    C5 H11 N1

RESIDUE   1CC     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C4   C21
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H11  H12
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C21    3 C5   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H13
CONECT      O3'    2 C3'  H14
CONECT      H2     1 OP2
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 N4
CONECT      H12    1 N4
CONECT      H13    1 O23
CONECT      H14    1 O3'
CONECT      OP3    2 P    H16
xxCONECT      H16    1 OP3
END   
HET    1CC             37
HETNAM     1CC 5-carboxy-2'-deoxycytidine monophosphate
FORMUL      1CC    C10 H14 N3 O9 P1

RESIDUE   1CD     51
CONECT      C1     4 C6  H11A  H12 H13A
CONECT      N2     3 C3   C6   C30
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   O12  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   N2   C5   H6
CONECT      C7     3 C8   C9   N10
CONECT      C8     3 C7   C11  O12
CONECT      C9     3 C7   C13  N14
CONECT      N10    2 C7   C15
CONECT      C11    3 C8   C16  H11
CONECT      O12    2 C4   C8
CONECT      C13    3 C9   C16  H13
CONECT      N14    3 C9   C17  H14
CONECT      C15    3 N10  C17  C18
CONECT      C16    3 C11  C13  H16
CONECT      C17    3 N14  C15  O19
CONECT      C18    3 C15  C20  C21
CONECT      O19    1 C17
CONECT      C20    3 C18  C22  N23
CONECT      C21    3 C18  C24  H21
CONECT      C22    3 C20  C25  C26
CONECT      N23    3 C20  N27  H23
CONECT      C24    3 C21  C26  H24
CONECT      C25    3 C22  N27  O29
CONECT      C26    3 C22  C24  H26
CONECT      N27    3 N23  C25  C28
CONECT      C28    4 N27  C30 H281 H282
CONECT      O29    1 C25
CONECT      C30    4 N2   C28 H301 H302
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1CD             51
HETSYN     1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,
HETSYN   2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7
HETSYN   3 1CD ,8,11,12-TETRAHYDRO-10-METHYL-,(10R,12S)
HETNAM     1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC
HETNAM   2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,
HETNAM   3 1CD 4,6,17(25),18,20-HEPTAENE-23,26-DIONE
FORMUL      1CD    C22 H21 N5 O3

RESIDUE   1CE     32
CONECT      O20    1 C12
CONECT      C12    3 O20  N7   C11
CONECT      N7     3 C12  C6   C8
CONECT      C6     4 N7   C3   H6   H6A
CONECT      C3     3 C6   N2   N4
CONECT      N2     2 C3   N1
CONECT      N4     3 C3   N5   HN4
CONECT      N5     2 N4   N1
CONECT      N1     2 N2   N5
CONECT      C11    3 C12  C13  C10
CONECT      C13    3 C11  C16  C14
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C14  H19 H19A
CONECT      C14    3 C13  C19  S15
CONECT      S15    2 C14  C10
CONECT      C10    3 C11  S15  N9
CONECT      N9     2 C10  C8
CONECT      C8     3 N7   N9   H8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H8     1 C8
END   
HET    1CE             32
HETNAM     1CE 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzoth
HETNAM   2 1CE ieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      1CE    C12 H12 N6 O1 S1

RESIDUE   1CG     52
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C1   H2
CONECT      C13    3 C12  O30  N27
CONECT      C15    3 C20  C16  C14
CONECT      C17    3 C18  C16  H3
CONECT      C20    3 C15  C19  H4
CONECT      C22    3 C23  O24  N21
CONECT      C28    3 C29  C31  N27
CONECT      O26    2 C23  H5
CONECT      C23    3 C22  O26  O25
CONECT      O25    1 C23
CONECT      O24    1 C22
CONECT      N21    3 C22  C18  H6
CONECT      C18    3 C17  N21  C19
CONECT      C16    3 C15  C17  H7
CONECT      C19    3 C20  C18  H8
CONECT      C14    4 C15  C12  H9   H10
CONECT      C12    4 C13  C14  S9   H11
CONECT      S9     4 C12  O10  O11  N8
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N8     3 C5   S9   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   F7   C1
CONECT      F7     1 C2
CONECT      C1     3 C6   C2   H14
CONECT      O30    2 C13  C29
CONECT      C29    3 C28  O30  C34
CONECT      C34    3 C29  C33  H15
CONECT      C33    3 C34  C32  H16
CONECT      C32    3 C33  C31  H17
CONECT      C31    3 C28  C32  H18
CONECT      N27    2 C13  C28
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 O26
CONECT      H6     1 N21
CONECT      H7     1 C16
CONECT      H8     1 C19
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C12
CONECT      H12    1 N8
CONECT      H13    1 C3
CONECT      H14    1 C1
CONECT      H15    1 C34
CONECT      H16    1 C33
CONECT      H17    1 C32
CONECT      H18    1 C31
END   
HET    1CG             52
HETNAM     1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)su
HETNAM   2 1CG lfamoyl]ethyl}phenyl)amino](oxo)acetic acid
FORMUL      1CG    C23 H18 F1 N3 O6 S1

RESIDUE   1CH     46
CONECT      O17    2 C15  H1
CONECT      C15    3 O17  O16  C14
CONECT      O16    1 C15
CONECT      C14    4 C15  C18  N13  H2
CONECT      C18    4 C14  C19  H3   H4
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H5
CONECT      C23    3 C24  C22  H6
CONECT      C22    3 C23  C21  H7
CONECT      C21    3 C22  C20  H8
CONECT      C20    3 C19  C21  H9
CONECT      N13    3 C14  C10  H10
CONECT      C10    3 N13  N9   C3
CONECT      N9     2 C10  C8
CONECT      C8     4 N9   C12  C11  C7
CONECT      C12    4 C8   H11  H12  H13
CONECT      C11    4 C8   H14  H15  H16
CONECT      C7     4 C8   C2   H17  H18
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      C6     3 C5   C1   H21
CONECT      C1     3 C2   C6   H22
CONECT      H1     1 O17
CONECT      H2     1 C14
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C22
CONECT      H8     1 C21
CONECT      H9     1 C20
CONECT      H10    1 N13
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C4
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C1
END   
HET    1CH             46
HETNAM     1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylal
HETNAM   2 1CH anine
FORMUL      1CH    C20 H22 N2 O2

RESIDUE   1CI     19
CONECT      C11    3 C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  CL   C8
CONECT      CL     1 C9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   N1
CONECT      N1     3 C6   C5   C2
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    1CI             19
HETNAM     1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE
FORMUL      1CI    C9 H7 Cl1 N2

RESIDUE   1CJ     26
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   O2   C2   H2
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H3   H4
CONECT      C10    4 C9   H5   H6   H7
CONECT      C2     3 C1   C8   C3
CONECT      C8     3 C2   N2   H8
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C3   C7
CONECT      C3     3 C2   N1   C4
CONECT      C7     3 N1   C6   H9
CONECT      C6     3 C7   C5   H10
CONECT      C5     3 C6   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C4
END   
HET    1CJ             26
HETNAM     1CJ (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
FORMUL      1CJ    C10 H12 N2 O2

RESIDUE   1CK     26
CONECT      N1I    2 N1K  CAP
CONECT      N1J    3 CAL  CAP HN1J
CONECT      N1K    3 N1I  CAM  H10
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAB    1 CAL
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAF  CAN  HAD
CONECT      CAE    3 CAG  CAN  HAE
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAH    3 CAM  CAP  HAH
CONECT      CAL    3 N1J  OAB  CAO
CONECT      CAM    3 N1K  CAA  CAH
CONECT      CAN    3BRAC  CAD  CAE
CONECT      CAO    3 CAF  CAG  CAL
CONECT      CAP    3 N1I  N1J  CAH
CONECT     HN1J    1 N1J
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      H10    1 N1K
END   
HET    1CK             26
HETNAM     1CK 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
FORMUL      1CK    C11 H10 Br1 N3 O1

RESIDUE   1CL     15
CONECT      S1     4 FE1  FE2  FE4  FE8
CONECT      FE1    3 S1   S2A  S3A
CONECT      FE2    3 S1   S2A  S4A
CONECT      FE3    3 S2A  S3A  S4A
CONECT      FE4    3 S1   S3A  S4A
CONECT      FE5    2 S2B  S4B
CONECT      FE6    2 S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1   S3B  S4B
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3A    3 FE1  FE3  FE4
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    1CL             15
HETNAM     1CL FE(8)-S(7) CLUSTER, OXIDIZED
FORMUL      1CL    Fe8 S7

RESIDUE   1CM     34
CONECT      O23    1 C22
CONECT      C22    3 O23  C31  N21
CONECT      C31    4 C22  C36  C32  H31
CONECT      C36    4 C31  C35 H361 H362
CONECT      C35    4 C36 H351 H352 H353
CONECT      C33    3 C32  C11  H33
CONECT      C32    3 C31  C33  C10
CONECT      C41    3 C42  C10  H41
CONECT      C42    3 C41  C11  H42
CONECT      N21    3 C22  C14  H21
CONECT      C14    3 N21  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C11    3 C33  C42  H11
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H12
CONECT      C10    3 C32  C41  H10
CONECT      C13    3 C14  C12  H13
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H33    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H21    1 N21
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    1CM             34
HETNAM     1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
FORMUL      1CM    C15 H16 N2 O1

RESIDUE   1CN     29
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2   S3   HN4
CONECT      S3     4 N4   O3   O4   C3
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      C4     3 C5   C3   H4
CONECT      C8     3 C6   C3   H8
CONECT      C5     3 C4   C7   F
CONECT      C7     3 C5   C6   N5
CONECT      C6     3 C8   C7   CL
CONECT      C3     3 S3   C4   C8
CONECT      F      1 C5
CONECT      CL     1 C6
CONECT      N5     3 C7  HN51 HN52
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    1CN             29
HETNAM     1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,
HETNAM   2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1CN    C8 H7 Cl1 F1 N5 O4 S3

RESIDUE   1CO     22
CONECT      C2     4 C3   C1   H1   H2
CONECT      C6     4 C3   H3   H4   H5
CONECT      C5     3 C4   O4   O3
CONECT      C4     4 C5   C3   H6   H7
CONECT      C3     4 C2   C6   C4   O7
CONECT      C1     4 C2   S2   H8   H9
CONECT      O4     2 C5   H10
CONECT      O3     1 C5
CONECT      O7     2 C3   H11
CONECT      S2     2 C1   H12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 O4
CONECT      H11    1 O7
CONECT      H12    1 S2
END   
HET    1CO             22
HETNAM     1CO (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid
FORMUL      1CO    C6 H12 O3 S1

RESIDUE   1CP     92
CONECT      O18    2 C43  H18
CONECT      C43    3 O18  O28  C42
CONECT      O28    1 C43
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C8  H411 H412
CONECT      C8     3 C41  C7   C9
CONECT      C7     3 C8   C7A  C6
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C9     3 C8   C10  N22
CONECT      C10    4 C9   C11 H101 H102
CONECT      N22    3 C9   C6   H22
CONECT      C6     3 C7   N22  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C4   C1   H21
CONECT      C3     3 C4   C31  C2
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O23  O13
CONECT      O23    1 C33
CONECT      O13    2 C33  H13
CONECT      C2     3 C3   C2A  C1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C1     3 N21  C2   C20
CONECT      C20    4 C1   C19 H201 H202
CONECT      C19    3 C20  N24  C18
CONECT      N24    3 C19  C16  H24
CONECT      C18    3 C19  C61  C17
CONECT      C61    4 C18  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  O1R  O2R
CONECT      O1R    2 C63  H1R
CONECT      O2R    1 C63
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  H23
CONECT      C11    3 C10  N23  C12
CONECT      C12    3 C11  C81  C13
CONECT      C81    4 C12 H811 H812 H813
CONECT      C13    3 C14  C12  C91
CONECT      C91    4 C13  C92 H911 H912
CONECT      C92    4 C91  C53 H921 H922
CONECT      C53    3 C92  O2M  O1M
CONECT      O2M    1 C53
CONECT      O1M    2 C53  H1M
CONECT      H18    1 O18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H22    1 N22
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H13    1 O13
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H1R    1 O1R
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 N23
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H1M    1 O1M
END   
HET    1CP             92
HETNAM     1CP COPROPORPHYRIN I
FORMUL      1CP    C36 H44 N4 O8

RESIDUE   1CQ     44
CONECT      CAO    3 CAP  CAF  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  OAY  CAR
CONECT      OAY    2 CAQ  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAF  H5
CONECT      CAF    3 CAO  CAS  CAB
CONECT      CAB    3 CAF  CAC  CAA
CONECT      CAC    3 CAB  CAG  NAD
CONECT      CAG    3 CAC  CAT  CAX
CONECT      CAT    3 CAG  CAU  H6
CONECT      CAU    3 CAT  CAV  H7
CONECT      CAV    3 CAU  OAZ  CAW
CONECT      OAZ    2 CAV  H8
CONECT      CAW    3 CAV  CAX  H9
CONECT      CAX    3 CAG  CAW  H10
CONECT      NAD    3 CAC  NAE  H11
CONECT      NAE    2 NAD  CAA
CONECT      CAA    3 CAB  NAE  NAH
CONECT      NAH    3 CAA  CAI  H12
CONECT      CAI    3 NAH  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  H13
CONECT      CAK    3 CAJ  CAL  H14
CONECT      CAL    3 CAK  OBA  CAM
CONECT      OBA    2 CAL  H15
CONECT      CAM    3 CAL  CAN  H16
CONECT      CAN    3 CAI  CAM  H17
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 OAY
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 CAT
CONECT      H7     1 CAU
CONECT      H8     1 OAZ
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 NAD
CONECT      H12    1 NAH
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 OBA
CONECT      H16    1 CAM
CONECT      H17    1 CAN
END   
HET    1CQ             44
HETNAM     1CQ 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}d
HETNAM   2 1CQ iphenol
FORMUL      1CQ    C21 H17 N3 O3

RESIDUE   1CR    177
CONECT      C01    4 C02  C21  H01 H01A
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  O01
CONECT      C05    3 C04  C06  O02
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  O04
CONECT      C12    3 C11  C13  O05
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O07
CONECT      C19    3 C18  C20  O08
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C01  C16  C20
CONECT      C22    4 C23  C42  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O09
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  O03
CONECT      C33    3 C32  C34  O11
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C36
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  O06
CONECT      C40    3 C39  C41  O12
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C22  C37  C41
CONECT      C46    4 O04  H46 H46A H46B
CONECT      C47    4 C51  O06  H47 H47A
CONECT      C51    4 C47  O05  H51 H51A
CONECT      C52    4 C60  O08  H52 H52A
CONECT      C56    4 C58  O03  H56 H56A
CONECT      C57    4 O01  H57 H57A H57B
CONECT      C58    4 C56  O02  H58 H58A
CONECT      C59    4 O07  H59 H59A H59B
CONECT      C60    4 C52  O09  H60 H60A
CONECT      O01    2 C04  C57
CONECT      O02    2 C05  C58
CONECT      O03    2 C32  C56
CONECT      O04    2 C11  C46
CONECT      O05    2 C12  C51
CONECT      O06    2 C39  C47
CONECT      O07    2 C18  C59
CONECT      O08    2 C19  C52
CONECT      O09    2 C25  C60
CONECT      O10    2 C26  C70
CONECT      O11    2 C33  CT5
CONECT      O12    2 C40  CT3
CONECT      C61    3 C62  C67  S1
CONECT      C62    3 C61  C64  H62
CONECT      C64    3 C62  C65  H64
CONECT      C65    3 C64  C66  C68
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C61  C66  H67
CONECT      C68    4 C65  C69  H68 H68A
CONECT      C69    4 C68  N4   H69 H69A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      S1     4 C61  N1   O13  O14
CONECT      C70    4 O10  C71  H70 H70A
CONECT      C71    3 C70  C72  N2
CONECT      C72    3 C71  N4   H72
CONECT      N2     2 C71  N3
CONECT      N3     2 N2   N4
CONECT      N4     3 C69  C72  N3
CONECT      CT5    4 O11  CN5  HT5 HT5A
CONECT      CN5    3 CT5  CN6  NN7
CONECT      CN6    3 CN5  NN9  HN6
CONECT      NN7    2 CN5  NN8
CONECT      NN8    2 NN7  NN9
CONECT      NN9    3 CN6  NN8  CI5
CONECT      CI5    4 NN9  CI6  HI5 HI5A
CONECT      CI6    4 CI5  CO5  HI6 HI6A
CONECT      CO5    3 CI6  O51  O52
CONECT      O51    1 CO5
CONECT      O52    2 CO5 HO52
CONECT      CO3    3 O31  O32  CI4
CONECT      O31    2 CO3 HO31
CONECT      O32    1 CO3
CONECT      CI3    4 CI4  NN6  HI3 HI3A
CONECT      CI4    4 CO3  CI3  HI4 HI4A
CONECT      NN4    2 NN5  CN3
CONECT      NN5    2 NN4  NN6
CONECT      NN6    3 CI3  NN5  CN4
CONECT      CT3    4 O12  CN3  HT3 HT3A
CONECT      CN3    3 NN4  CT3  CN4
CONECT      CN4    3 NN6  CN3  HN4
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H72    1 C72
CONECT      HT5    1 CT5
CONECT     HT5A    1 CT5
CONECT      HN6    1 CN6
CONECT      HI5    1 CI5
CONECT     HI5A    1 CI5
CONECT      HI6    1 CI6
CONECT     HI6A    1 CI6
CONECT     HO52    1 O52
CONECT     HO31    1 O31
CONECT      HI3    1 CI3
CONECT     HI3A    1 CI3
CONECT      HI4    1 CI4
CONECT     HI4A    1 CI4
CONECT      HT3    1 CT3
CONECT     HT3A    1 CT3
CONECT      HN4    1 CN4
END   
HET    1CR            177
HETSYN     1CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl
HETSYN   2 1CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46
HETSYN   3 1CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3
HETSYN   4 1CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta
HETSYN   5 1CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4
HETSYN   6 1CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2
HETSYN   7 1CR ,3-triazole-4,1-diyl)}dipropanoic acid
HETNAM     1CR PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b
HETNAM   2 1CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr
HETNAM   3 1CR iazol-1-yl)propanoic acid]-cryptophane-A
FORMUL      1CR    C74 H74 N10 O18 S1

RESIDUE   1CS     35
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      O4'    2 C5'  C4'
CONECT      C4'    3 O4'  N5'  N3'
CONECT      N5'    2 C4'  C6'
CONECT      C6'    3 N5'  C7'  N1'
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  N10  N3'
CONECT      N10    3 C2'  C9   H10
CONECT      C9     3 N10  O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   S7   HN8
CONECT      S7     4 N8   O7A  O7B  C2
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      C2     3 S7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6  CL11
CONECT      N3'    2 C4'  C2'
CONECT     CL11    1 C1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H10    1 N10
CONECT      HN8    1 N8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1CS             35
HETNAM     1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-
HETNAM   2 1CS TRIAZIN-2-YL)UREA
FORMUL      1CS    C12 H12 Cl1 N5 O4 S1

RESIDUE   1CT     38
CONECT      OAA    1 CAS
CONECT      OAB    1 PAY
CONECT      OAC    2 PAY HOAC
CONECT      OAD    2 PAY HOAD
CONECT      FAE    1 CAX
CONECT      FAF    1 CAX
CONECT      FAG    1 CAX
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAK    3 CAI  CAO  HAK
CONECT      CAL    3 CAH  CAT  HAL
CONECT      CAM    3 CAI  CAU  HAM
CONECT      CAN    3 CAJ  CAV  HAN
CONECT      CAO    3 CAK  CAW  HAO
CONECT      CAP    4 OAR  CAS  HAP HAPA
CONECT      NAQ    3 CAS  CAT HNAQ
CONECT      OAR    2 CAP  CAU
CONECT      CAS    3 OAA  CAP  NAQ
CONECT      CAT    3 CAL  NAQ  CAV
CONECT      CAU    3 CAM  OAR  CAW
CONECT      CAV    3 CAN  CAT  CAX
CONECT      CAW    3 CAO  CAU  PAY
CONECT      CAX    4 FAE  FAF  FAG  CAV
CONECT      PAY    4 OAB  OAC  OAD  CAW
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    1CT             38
HETNAM     1CT [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)ph
HETNAM   2 1CT enyl]phosphonic acid
FORMUL      1CT    C15 H13 F3 N1 O5 P1

RESIDUE   1CU      4
CONECT      CU     1 O1
CONECT      O1     3 CU  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    1CU              4
HETNAM     1CU COPPER ION, 1 WATER COORDINATED
FORMUL      1CU    Cu1 H2 O1 2+

RESIDUE   1CV    104
CONECT      C1     4 C2   S2   S1P  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      S2     2 C1   HS2
CONECT      C3     4 C2   C4   C6   O7
CONECT      O3     1 C5
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C5   HO4
CONECT      C5     3 O3   C4   O4
CONECT      C6     4 C3   H6   H6A  H6B
CONECT      O7     2 C3   HO7
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      C10    4 O10  C11  C9P  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5'
CONECT      S1P    2 C1   C2P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O7A  O8A  O9A
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1A  C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 C12  P2A
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3'
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3' HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1'  C4A  C8A
CONECT      O9A    2 P3' HO9A
CONECT      C9P    3 C10  N8P  O9P
CONECT      O9P    1 C9P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HS2    1 S2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO7    1 O7
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H2AA    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3'    1 C3'
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4'    1 C4'
xxCONECT     HO4A    1 O4A
CONECT     HN4P    1 N4P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
END   
HET    1CV            104
HETNAM     1CV (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin
HETNAM   2 1CV -9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-
HETNAM   3 1CV 3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-s
HETNAM   4 1CV ulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat
HETNAM   5 1CV ricosan-23-oic acid 3,5-dioxide
FORMUL      1CV    C27 H46 N7 O19 P3 S2

RESIDUE   1CW     18
CONECT      O      1 C5
CONECT      C5     3 O    O1   C4
CONECT      O1     2 C5   H1
CONECT      C4     3 C5   C3   C6
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C2   C    H4
CONECT      C6     3 C4   O2   C
CONECT      O2     2 C6   H5
CONECT      C      3 C1   C6   N
CONECT      N      3 C    H6   H7
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 O2
CONECT      H6     1 N
CONECT      H7     1 N
END   
HET    1CW             18
HETNAM     1CW 3-amino-2-hydroxybenzoic acid
FORMUL      1CW    C7 H7 N1 O3

RESIDUE   1CX     36
CONECT      N1     2 C3   C12
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   I1
CONECT      C7     3 C8   C13  C12
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  F1
CONECT      C13    3 C7   O1   N2
CONECT      C15    4 C14  O3   H15 H15A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   F3
CONECT      C3     3 N1   C4   C2
CONECT      I1     1 C6
CONECT      C9     3 C8   C10  H9
CONECT      C11    4 C10  C12  F2   H11
CONECT      C12    3 N1   C7   C11
CONECT      F1     1 C10
CONECT      F2     1 C11
CONECT      F3     1 C2
CONECT      O1     1 C13
CONECT      N2     3 C13  O2   HN2
CONECT      O2     2 N2   C14
CONECT      C14    4 C15  O2   H14 H14A
CONECT      O3     2 C15  HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO3    1 O3
END   
HET    1CX             36
HETNAM     1CX (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2
HETNAM   2 1CX -hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
FORMUL      1CX    C15 H12 F3 I1 N2 O3

RESIDUE   1CY     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     3 C4   C6   C11
CONECT      C6     4 N1   N5   C9   C10
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   HN8 HN8A
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    4 C6   H10 H10A H10B
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15 CL17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     CL17    1 C14
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    1CY             31
HETSYN     1CY Cycloguanil
HETNAM     1CY 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triaz
HETNAM   2 1CY ine-2,4-diamine
FORMUL      1CY    C11 H14 Cl1 N5

RESIDUE   1CZ    102
CONECT      O4     2 C5   H1
CONECT      C5     3 O4   O3   C4
CONECT      O3     1 C5
CONECT      C4     4 C5   C3   H2   H3
CONECT      C3     4 C4   O7   C6   C2
CONECT      O7     2 C3   H4
CONECT      C6     4 C3   H5   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     3 C2   S2P  S1P
CONECT      S2P    1 C1
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H10  H11
CONECT      C3P    4 C2P  N4P  H12  H13
CONECT      N4P    3 C3P  C5P  H14
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H15  H16
CONECT      C7P    4 C6P  N8P  H17  H18
CONECT      N8P    3 C7P  C9P  H19
CONECT      C9P    3 N8P  O9P  C10
CONECT      O9P    1 C9P
CONECT      C10    4 C9P  O10  C11  H20
CONECT      O10    2 C10  H21
CONECT      C11    4 C10  C13  C14  C12
CONECT      C13    4 C11  H22  H23  H24
CONECT      C14    4 C11  H25  H26  H27
CONECT      C12    4 C11  O6A  H28  H29
CONECT      O6A    2 C12  P2A
CONECT      P2A    4 O6A  O5A  O4A  O3A
CONECT      O5A    1 P2A
CONECT      O4A    2 P2A  H30
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5'
CONECT      O1A    2 P1A  H31
CONECT      O2A    1 P1A
CONECT      O5'    2 P1A  C5'
CONECT      C5'    4 O5'  C4'  H32  H33
CONECT      C4'    4 C5'  C3'  O4'  H34
CONECT      C3'    4 C4'  O3'  C2'  H35
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O9A  O8A  O7A
CONECT      O9A    1 P3'
CONECT      O8A    2 P3'  H36
CONECT      O7A    2 P3'  H37
CONECT      C2'    4 C3'  O2'  C1'  H38
CONECT      O2'    2 C2'  H39
CONECT      C1'    4 C2'  O4'  N9A  H40
CONECT      O4'    2 C4'  C1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H41
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H42  H43
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H44
CONECT      N3A    2 C4A  C2A
CONECT      H1     1 O4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 O7
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C2P
CONECT      H11    1 C2P
CONECT      H12    1 C3P
CONECT      H13    1 C3P
CONECT      H14    1 N4P
CONECT      H15    1 C6P
CONECT      H16    1 C6P
CONECT      H17    1 C7P
CONECT      H18    1 C7P
CONECT      H19    1 N8P
CONECT      H20    1 C10
CONECT      H21    1 O10
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C12
CONECT      H29    1 C12
xxCONECT      H30    1 O4A
xxCONECT      H31    1 O1A
CONECT      H32    1 C5'
CONECT      H33    1 C5'
CONECT      H34    1 C4'
CONECT      H35    1 C3'
xxCONECT      H36    1 O8A
xxCONECT      H37    1 O7A
CONECT      H38    1 C2'
CONECT      H39    1 O2'
CONECT      H40    1 C1'
CONECT      H41    1 C8A
CONECT      H42    1 N6A
CONECT      H43    1 N6A
CONECT      H44    1 C2A
END   
HET    1CZ            102
HETNAM     1CZ  (3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-
HETNAM   2 1CZ yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5
HETNAM   3 1CZ ,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thio
HETNAM   4 1CZ xo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos
HETNAM   5 1CZ an-23-oic acid 3,5-dioxide
FORMUL      1CZ    C27 H44 N7 O19 P3 S2

RESIDUE   1D2     63
CONECT      O2     2 C10 H22O
CONECT      C10    4 O2   C9   C11  H10
CONECT      C9     4 C10  O3   O1   H9
CONECT      O3     2 C9   C15
CONECT      C15    4 O3   C16  C14  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C14    4 C15  C11 H141 H142
CONECT      C11    4 C10  C14  N    H11
CONECT      N      3 C11  C12  C13
CONECT      C12    4 N   H121 H122 H123
CONECT      C13    4 N   H131 H132 H133
CONECT      O1     2 C9   C8
CONECT      C8     4 O1   C7   C17  H8
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   C20 H11C H12C
CONECT      C20    4 C1   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C8   C18 H171 H172
CONECT     H22O    1 O2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H123    1 C12
END   
HET    1D2             63
HETNAM     1D2 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XY
HETNAM   2 1D2 LO-HEXOPYRANOSIDE
FORMUL      1D2    C20 H39 N1 O3

RESIDUE   1D4     66
CONECT      O3     2 C12  H3
CONECT      C12    4 O3   C5   C9   H12
CONECT      C5     4 C12  O2   O1   H5
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   C8   H6
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C8     4 C6   C9  H81C H82C
CONECT      C9     4 C12  C8   N    H9
CONECT      N      3 C9   C10  C11
CONECT      C10    4 N   H101 H102 H103
CONECT      C11    4 N   H111 H112 H113
CONECT      O1     2 C5   C4
CONECT      C4     4 O1   C13  C3   H4
CONECT      C13    4 C4   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C1  H211 H212
CONECT      C1     4 C21  C2  H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      H3     1 O3
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
END   
HET    1D4             66
HETNAM     1D4 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-X
HETNAM   2 1D4 YLO-HEXOPYRANOSIDE
FORMUL      1D4    C21 H41 N1 O3

RESIDUE   1DA     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   C1
CONECT      N6     3 C6  HN61 HN62
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    1DA             33
HETNAM     1DA 1-DEAZA-ADENOSINE
FORMUL      1DA    C11 H14 N4 O4

RESIDUE   1DB     36
CONECT      O3     1 S
CONECT      S      4 O3   O1   O2   C1
CONECT      O1     2 S    H1
CONECT      O2     1 S
CONECT      C1     4 S    C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    1DB             36
HETSYN     1DB DECANE-1-SULFONIC ACID
HETNAM     1DB 1-DECANE-SULFONIC-ACID
FORMUL      1DB    C10 H22 O3 S1

RESIDUE   1DF     22
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  H1
CONECT      CO2    3 C1   CM2  H2
CONECT      CM1    3 CO1  CZ   N
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM   H3   H4   H5
CONECT      O1     2 CC   H6
CONECT      O2     1 CC
CONECT      O3     2 CZ   H7
CONECT      N      3 CM1  O11  O22
CONECT      O11    1 N
CONECT      O22    1 N
CONECT      H1     1 CO1
CONECT      H2     1 CO2
CONECT      H3     1 CV
CONECT      H4     1 CV
CONECT      H5     1 CV
CONECT      H6     1 O1
CONECT      H7     1 O3
END   
HET    1DF             22
HETNAM     1DF 4-hydroxy-3-methoxy-5-nitrobenzoic acid
FORMUL      1DF    C8 H7 N1 O6

RESIDUE   1DG     89
CONECT      CAT    3 CAR  CBN  HAT
CONECT      CAR    3 CAT  NAZ  HAR
CONECT      NAZ    2 CAR  CAS
CONECT      CAS    3 NAZ  CAU  HAS
CONECT      CAU    3 CAS  CBN  HAU
CONECT      CBN    3 CAT  CAU  CBK
CONECT      CBK    3 CBN  OAD  CBT
CONECT      OAD    1 CBK
CONECT      CBT    4 CBK  CBL  CAO  HBT
CONECT      CBL    3 CBT  CAQ  CBJ
CONECT      CAQ    3 CBL  NBZ  HAQ
CONECT      CBJ    3 CBL  OAC  NAA
CONECT      OAC    1 CBJ
CONECT      NAA    3 CBJ HAA1 HAA2
CONECT      CAO    3 CBT  CAP  HAO
CONECT      CAP    3 CAO  NBZ  HAP
CONECT      NBZ    3 CAQ  CAP  C1'
CONECT      C1'    4 NBZ  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAM  OAF  OBI
CONECT      OAM    2 PCC  HAM
CONECT      OAF    1 PCC
CONECT      OBI    2 PCC  PCD
CONECT      PCD    4 OBI  OAN  OAG  OBE
CONECT      OAN    2 PCD  HAN
CONECT      OAG    1 PCD
CONECT      OBE    2 PCD  CAY
CONECT      CAY    4 OBE  CBV HAY1 HAY2
CONECT      CBV    4 CAY  OBG  CBS  HBV
CONECT      OBG    2 CBV  CBY
CONECT      CBS    4 CBV  OAJ  CBW  HBS
CONECT      OAJ    2 CBS  HAJ
CONECT      CBW    4 CBS  OBH  CBY  HBW
CONECT      OBH    2 CBW  PCB
CONECT      PCB    4 OBH  OAK  OAL  OAE
CONECT      OAK    2 PCB  HAK
CONECT      OAL    2 PCB  HAL
CONECT      OAE    1 PCB
CONECT      CBY    4 OBG  CBW  N9   HBY
CONECT      N9     3 CBY  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HBT    1 CBT
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HAM    1 OAM
xxCONECT      HAN    1 OAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT      HAJ    1 OAJ
CONECT      HBW    1 CBW
xxCONECT      HAK    1 OAK
xxCONECT      HAL    1 OAL
CONECT      HBY    1 CBY
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    1DG             89
HETNAM     1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT
HETNAM   2 1DG IDE
FORMUL      1DG    C27 H33 N8 O18 P3

RESIDUE   1DH     10
CONECT      NAD    2 CAC  CAF
CONECT      CAC    3 NAD  CAG  H1
CONECT      CAG    3 CAC  CLG  SAE
CONECT      CLG    1 CAG
CONECT      SAE    2 CAG  CAF
CONECT      CAF    3 NAD  SAE  NAA
CONECT      NAA    3 CAF  H2   H3
CONECT      H1     1 CAC
CONECT      H2     1 NAA
CONECT      H3     1 NAA
END   
HET    1DH             10
HETNAM     1DH 5-chloro-1,3-thiazol-2-amine
FORMUL      1DH    C3 H3 Cl1 N2 S1

RESIDUE   1DI     38
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C12  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9  CL11
CONECT     CL11    1 C10
CONECT      C12    3 C2   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C22
CONECT      C15    4 N14  C16  H15 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 N14  C21  H22  H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT      H16    1 C22
END   
HET    1DI             38
HETNAM     1DI (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-i
HETNAM   2 1DI soindol-2-yl)propan-1-one
FORMUL      1DI    C17 H16 Cl2 N2 O1

RESIDUE   1DJ     18
CONECT      CAG    3 CAE  CAI  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAF  CAI  H5
CONECT      CAI    3 CAG  CAH  CAJ
CONECT      CAJ    4 CAI  OAB  CAC  H6
CONECT      OAB    2 CAJ  H7
CONECT      CAC    2 CAJ  CAA
CONECT      CAA    2 CAC  H8
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAJ
CONECT      H7     1 OAB
CONECT      H8     1 CAA
END   
HET    1DJ             18
HETNAM     1DJ (1R)-1-phenylprop-2-yn-1-ol
FORMUL      1DJ    C9 H8 O1

RESIDUE   1DM     75
CONECT      C21    4 C22  N20 H211 H212
CONECT      C22    4 C21  O22 H221 H222
CONECT      O22    2 C22  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  N20 H241 H242
CONECT      N20    3 C21  C24  C20
CONECT      C20    4 N20  C19 H201 H202
CONECT      C19    4 C20  C30  N18  H19
CONECT      C30    4 C19  N19 H301 H302
CONECT      N19    3 C30  C25  C28
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  O23 H261 H262
CONECT      O23    2 C26  C27
CONECT      C27    4 O23  C28 H271 H272
CONECT      C28    4 N19  C27 H281 H282
CONECT      N18    3 C19  C13  H18
CONECT      C13    3 N18  O17  C11
CONECT      O17    1 C13
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  C8
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H18    1 N18
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    1DM             75
HETNAM     1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT
HETNAM   2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN
HETNAM   3 1DM -2-YLOXY)-BENZAMIDE
FORMUL      1DM    C24 H36 N4 O11

RESIDUE   1DO     39
CONECT      O2S    2 C1   H2S
CONECT      C1     4 O2S  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H2S    1 O2S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    1DO             39
HETNAM     1DO 1-DODECANOL
FORMUL      1DO    C12 H26 O1

RESIDUE   1DP     38
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    1DP             38
HETSYN     1DP 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b
HETSYN   2 1DP ]pyridin-7-amine
HETNAM     1DP N1-deaza-adenosine-5'-monophosphate
FORMUL      1DP    C11 H15 N4 O7 P1

RESIDUE   1DQ     12
CONECT      FAA    1 CAI
CONECT      CAI    4 FAA  FAB  FAC  CAH
CONECT      FAB    1 CAI
CONECT      FAC    1 CAI
CONECT      CAH    3 CAI  CAE  NAF
CONECT      CAE    3 CAH  NAG  H1
CONECT      NAG    2 CAE  CAD
CONECT      CAD    3 NAG  NAF  H3
CONECT      NAF    3 CAH  CAD  H4
CONECT      H1     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 NAF
END   
HET    1DQ             12
HETNAM     1DQ 5-(trifluoromethyl)-1H-imidazole
FORMUL      1DQ    C4 H3 F3 N2

RESIDUE   1DR     28
CONECT      CAA    3 CAB  CAF  NAI
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  CAJ
CONECT      CAH    3 CAG  NAI  CAM
CONECT      NAI    3 CAA  CAH HNAI
CONECT      CAJ    3 CAG  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  CAN
CONECT      CAM    3 CAH  CAL  NAP
CONECT      CAN    3 CAL  CAO  CAQ
CONECT      CAO    3 CAN  NAP  HAO
CONECT      NAP    3 CAM  CAO HNAP
CONECT      CAQ    3 CAN  OAR  HAQ
CONECT      OAR    1 CAQ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAI    1 NAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAQ    1 CAQ
END   
HET    1DR             28
HETNAM     1DR 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
FORMUL      1DR    C15 H10 N2 O1

RESIDUE   1DS     74
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   C4   O5   H4
CONECT      C4     4 C5   C3   O4   H5
CONECT      C3     4 C4   C2   O3   H6
CONECT      C2     4 C3   C1   O2   H7
CONECT      C1     4 C2   O5   O1   H8
CONECT      O5     2 C5   C1
CONECT      O1     2 C1   C2'
CONECT      C2'    4 O1   C3'  O2'  C1'
CONECT      C3'    4 C2'  C4'  O3'  H9
CONECT      C4'    4 C3'  C5'  O4'  H10
CONECT      C5'    4 C4'  O2'  C6'  H11
CONECT      O2'    2 C2'  C5'
CONECT      C6'    4 C5'  O6'  H12  H13
CONECT      O6'    2 C6'  H14
CONECT      O4'    2 C4'  H15
CONECT      O3'    2 C3'  H16
CONECT      C1'    4 C2'  O1'  H17  H18
CONECT      O1'    2 C1'  C1N
CONECT      O2     2 C2   H19
CONECT      O3     2 C3   H20
CONECT      O4     2 C4   H21
CONECT      C1N    3 O1'  C2N  O1N
CONECT      C2N    4 C1N  C3N  H22  H23
CONECT      O1N    1 C1N
CONECT      C3N    4 C2N  C4N  H24  H25
CONECT      C4N    4 C3N  C5N  H26  H27
CONECT      C5N    4 C4N  H28  H29  C7
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
CONECT      H14    1 O6'
CONECT      H15    1 O4'
CONECT      H16    1 O3'
CONECT      H17    1 C1'
CONECT      H18    1 C1'
CONECT      H19    1 O2
CONECT      H20    1 O3
CONECT      H21    1 O4
CONECT      H22    1 C2N
CONECT      H23    1 C2N
CONECT      H24    1 C3N
CONECT      H25    1 C3N
CONECT      H26    1 C4N
CONECT      H27    1 C4N
CONECT      H28    1 C5N
CONECT      H29    1 C5N
CONECT      C7     4 C5N  C8   H30  H31
CONECT      C8     4 C7   C9   H32  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  H38  H39  H40
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
END   
HET    1DS             74
HETNAM     1DS 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranosi
HETNAM   2 1DS de
FORMUL      1DS    C22 H40 O12

RESIDUE   1DT     42
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   N3   H1
CONECT      N3     3 C2   C5   H2
CONECT      C4     3 C1   C5   N9
CONECT      C5     3 N3   C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H3
CONECT      C8     3 C7   N9   O18
CONECT      N9     2 C4   C8
CONECT      C10    3 C1   N11  O12
CONECT      N11    3 C10  C13  H4
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H5
CONECT      C14    4 C13  C16  C17  H6
CONECT      C15    4 C13  H7   H8   H9
CONECT      C16    4 C14  C17  H10  H11
CONECT      C17    4 C14  C16  H12  H13
CONECT      O18    2 C8   C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C19  C23  H18
CONECT      H1     1 C2
CONECT      H2     1 N3
CONECT      H3     1 C7
CONECT      H4     1 N11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
END   
HET    1DT             42
HETNAM     1DT N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]
HETNAM   2 1DT pyrazine-7-carboxamide
FORMUL      1DT    C18 H18 N4 O2

RESIDUE   1DU     16
CONECT      CAD    3 CAB  NAH  H1
CONECT      CAB    3 CAD  CAC  H2
CONECT      CAC    3 CAB  NAG  H3
CONECT      NAG    2 CAC  NAH
CONECT      NAH    3 CAD  NAG  CAF
CONECT      CAF    4 NAH  CAE  H4   H5
CONECT      CAE    4 CAF  OAA  H6   H7
CONECT      OAA    2 CAE  H8
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 OAA
END   
HET    1DU             16
HETNAM     1DU 2-(1H-pyrazol-1-yl)ethanol
FORMUL      1DU    C5 H8 N2 O1

RESIDUE   1DV     15
CONECT      FAB    1 CAJ
CONECT      CAJ    4 FAB  FAC  FAD  CAI
CONECT      FAC    1 CAJ
CONECT      FAD    1 CAJ
CONECT      CAI    3 CAJ  CAE  NAF
CONECT      CAE    3 CAI  CAH  H1
CONECT      CAH    3 CAE  CAA  NAG
CONECT      CAA    4 CAH  H2   H3   H4
CONECT      NAG    3 CAH  NAF  H5
CONECT      NAF    2 CAI  NAG
CONECT      H1     1 CAE
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 NAG
END   
HET    1DV             15
HETNAM     1DV 5-methyl-3-(trifluoromethyl)-1H-pyrazole
FORMUL      1DV    C5 H5 F3 N2

RESIDUE   1DW     15
CONECT      OAA    1 CAD
CONECT      CAD    3 OAA  CAJ  H1
CONECT      CAJ    3 CAD  CAI  CAG
CONECT      CAI    3 CAJ  BR1  CAF
CONECT      BR1    1 CAI
CONECT      CAF    3 CAI  CAE  H2
CONECT      CAE    3 CAF  CAH  H3
CONECT      CAH    3 CAE  OAB  CAG
CONECT      OAB    2 CAH  H4
CONECT      CAG    3 CAJ  CAH  H5
CONECT      H1     1 CAD
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 OAB
CONECT      H5     1 CAG
END   
HET    1DW             15
HETNAM     1DW 2-bromo-5-hydroxybenzaldehyde
FORMUL      1DW    C7 H5 Br1 O2

RESIDUE   1DX     78
CONECT      FAA    1 CAC
CONECT      OAA    1 CBG
CONECT      CAB    3 CAC  CAE  HAB
CONECT      OAB    2 CBH  H2
CONECT      CAC    3 FAA  CAB  CAD
CONECT      OAC    2 CBG  H3
CONECT      CAD    3 CAC  CBN  HAD
CONECT      OAD    1 CBH
CONECT      CAE    3 CAB  CBO  HAE
CONECT      FAE    1 CAI
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAI  CZD
CONECT      CAI    4 FAE  CAH  FAJ  FAK
CONECT      CAJ    3 CAG  CBI  HAJ
CONECT      FAJ    1 CAI
CONECT      CAK    3 CBI  CZD  HAK
CONECT      FAK    1 CAI
CONECT      CAN    3 CAP  CBJ  HAN
CONECT      CAO    3 CAQ  CBJ  HAO
CONECT      CAP    3 CAN  CBK  HAP
CONECT      CAQ    3 CAO  CBK  HAQ
CONECT      CAR    3 CAT  CBL  HAR
CONECT      CAS    3 CAU  CBL  HAS
CONECT      CAT    3 CAR  CBM  HAT
CONECT      CAU    3 CAS  CBM  HAU
CONECT      CAV    4 CAW  CAX  HAV HAVA
CONECT      CAW    4 CAV  CBB  HAW HAWA
CONECT      CAX    4 CAV  CBG  HAX HAXA
CONECT      CBA    4 CBC  CBN  HBA HBAA
CONECT      CBB    4 CAW  NBP  HBB HBBA
CONECT      CBC    4 CBA  NBP  HBC HBCA
CONECT      CBD    4 OBF  CBK  HBD HBDA
CONECT      CBE    4 CBL  NBP  HBE HBEA
CONECT      OBF    2 CBD  CBO
CONECT      CBG    3 OAA  OAC  CAX
CONECT      CBH    3 OAB  OAD  CBM
CONECT      CBI    3 CAJ  CAK  CBJ
CONECT      CBJ    3 CAN  CAO  CBI
CONECT      CBK    3 CAP  CAQ  CBD
CONECT      CBL    3 CAR  CAS  CBE
CONECT      CBM    3 CAT  CAU  CBH
CONECT      CBN    3 CAD  CBA  CBO
CONECT      CBO    3 CAE  OBF  CBN
CONECT      NBP    3 CBB  CBC  CBE
CONECT      CZD    3 CAH  CAK  HZD
CONECT      HAB    1 CAB
CONECT      H2     1 OAB
CONECT      H3     1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HZD    1 CZD
END   
HET    1DX             78
HETNAM     1DX 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethy
HETNAM   2 1DX l)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzo
HETNAM   3 1DX ic acid
FORMUL      1DX    C35 H33 F4 N1 O5

RESIDUE   1DY     55
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C2   C6   N2
CONECT      N2     2 C7   C8
CONECT      C8     3 N1   N2   C9
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  H10
CONECT      C12    3 N3   C13  C15
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C17  H12
CONECT      C15    3 C12  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  O3   N4
CONECT      O3     1 C18
CONECT      N4     3 C18  C19  H15
CONECT      C19    3 N4   C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C22  C24  H19
CONECT      C24    3 C19  C23  O4
CONECT      O4     2 C24  C25
CONECT      C25    4 O4   H20  H21  H22
CONECT      H1     1 N1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N3
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 N4
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1DY             55
HETNAM     1DY N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-
HETNAM   2 1DY 2-yl)propanoyl]amino}benzamide
FORMUL      1DY    C25 H22 N4 O4

RESIDUE   1DZ     35
CONECT      C01    3 N02  C05  C06
CONECT      N02    3 C01  N03  C07
CONECT      N03    2 N02  C04
CONECT      C04    3 N03  C05  C19
CONECT      C05    3 C01  C04 H051
CONECT      C06    3 C01  C08  C12
CONECT      C07    3 N02  C13  C17
CONECT      C08    3 C06  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C06  C11 H121
CONECT      C13    3 C07  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C07  C16 H171
CONECT      C18    4 C16 H181 H183 H182
CONECT      C19    3 C04  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H1
CONECT     H051    1 C05
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT      H1     1 O21
END   
HET    1DZ             35
HETNAM     1DZ 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic ac
HETNAM   2 1DZ id
FORMUL      1DZ    C17 H14 N2 O2

RESIDUE   1E1     25
CONECT      N26    3 C27  H32  H2
CONECT      C27    4 N26  C28  C33  H33
CONECT      C28    4 C27  C29  H34  H35
CONECT      C29    4 C28  C30  C31  H36
CONECT      C30    4 C29  C31  H37  H38
CONECT      C31    4 C29  C30  H39  H40
CONECT      O32    2 C33  H41
CONECT      C33    4 C27  O32  C36  H42
CONECT      O34    1 C36
CONECT      N35    3 C36  H43  H44
CONECT      C36    3 C33  O34  N35
CONECT      H32    1 N26
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 O32
CONECT      H42    1 C33
CONECT      H43    1 N35
CONECT      H44    1 N35
CONECT      H2     1 N26
END   
HET    1E1             25
HETNAM     1E1 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide
FORMUL      1E1    C7 H14 N2 O2

RESIDUE   1E2     43
CONECT      C2     4 C1   O2   C3   H1
CONECT      C4     4 C5   C3   O4   H2
CONECT      C6     4 C5   S    H3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O10    1 C23
CONECT      C23    3 O10  C24  O48
CONECT      C24    4 C23  H6   H7   H8
CONECT      O48    2 C23  C46
CONECT      C46    4 O48  C45  H9   H10
CONECT      C45    4 C46  O47  C44  H11
CONECT      O47    2 C45  H12
CONECT      C44    4 C45  O6   H13  H14
CONECT      O6     2 C44  C1
CONECT      C1     4 C2   O6   O5   H15
CONECT      O2     2 C2   H16
CONECT      C3     4 C2   C4   O3   H17
CONECT      O3     2 C3   H18
CONECT      O4     2 C4   H19
CONECT      O5     2 C5   C1
CONECT      S      4 C6   O9   O7   O8
CONECT      O9     1 S
CONECT      O7     1 S
CONECT      O8     2 S    H20
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C46
CONECT      H10    1 C46
CONECT      H11    1 C45
CONECT      H12    1 O47
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 C1
CONECT      H16    1 O2
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 O4
CONECT      H20    1 O8
END   
HET    1E2             43
HETNAM     1E2 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta
HETNAM   2 1E2 -D-glucopyranoside
FORMUL      1E2    C11 H20 O11 S1

RESIDUE   1E3     33
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   CAJ  H5   H6
CONECT      CAJ    4 CB   CAI  H7   H8
CONECT      CAI    4 CAJ  CAH  H9   H10
CONECT      CAH    4 CAI  CAG  H11  H12
CONECT      CAG    4 CAH  CAF  H13  H14
CONECT      CAF    4 CAG  CAE  H15  H16
CONECT      CAE    4 CAF  NAA  H17  H18
CONECT      NAA    3 CAE  H19  H20
CONECT      OXT    2 C    HXT
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAF
CONECT      H16    1 CAF
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 NAA
CONECT      H20    1 NAA
CONECT      HXT    1 OXT
END   
HET    1E3             33
HETNAM     1E3 (2S)-2,9-diaminononanoic acid
FORMUL      1E3    C9 H20 N2 O2

RESIDUE   1E4     82
CONECT      C1     3 C2   C6   N47
CONECT      C2     3 C1   C3   O42
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   CL4
CONECT      C6     3 C1   C5   H2
CONECT      O9     2 C4   C10
CONECT      C10    4 O9   C11  H3   H4
CONECT      C11    4 C10  C14  O71  H5
CONECT      C14    4 C11  C40  O75  H6
CONECT      C15    4 C16  C40  O77  H7
CONECT      C16    4 C15  O17  H8   H9
CONECT      O17    2 C16  C20
CONECT      C20    3 O17  C21  C25
CONECT      C21    3 C20  C22  H10
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  F30
CONECT      C25    3 C20  C24  H12
CONECT      C29    3 C22  C31  N35
CONECT      F30    1 C24
CONECT      C31    3 C29  C32  H13
CONECT      C32    3 C31  C33  H14
CONECT      C33    3 C32  C34  C39
CONECT      C34    3 C33  N35  H15
CONECT      N35    2 C29  C34
CONECT      C39    3 C33  O65  O67
CONECT      C40    4 C14  C15  O74  H16
CONECT      CL4    1 C5
CONECT      O42    2 C2   C43
CONECT      C43    4 O42  H17  H18  H19
CONECT      N47    3 C1   C48  H20
CONECT      C48    3 N47  C49  O50
CONECT      C49    4 C48  S51  H21  H22
CONECT      O50    1 C48
CONECT      S51    2 C49  C54
CONECT      C54    3 S51  C55  N59
CONECT      C55    3 C54  C56  H23
CONECT      C56    3 C55  C57  H24
CONECT      C57    3 C56  C58  C63
CONECT      C58    3 C57  N59  H25
CONECT      N59    2 C54  C58
CONECT      C63    3 C57  O64  O66
CONECT      O64    1 C63
CONECT      O65    2 C39  H26
CONECT      O66    2 C63  H27
CONECT      O67    1 C39
CONECT      O71    2 C11  H28
CONECT      O74    2 C40  H29
CONECT      O75    2 C14  H30
CONECT      O77    2 C15  H31
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C31
CONECT      H14    1 C32
CONECT      H15    1 C34
CONECT      H16    1 C40
CONECT      H17    1 C43
CONECT      H18    1 C43
CONECT      H19    1 C43
CONECT      H20    1 N47
CONECT      H21    1 C49
CONECT      H22    1 C49
CONECT      H23    1 C55
CONECT      H24    1 C56
CONECT      H25    1 C58
CONECT      H26    1 O65
CONECT      H27    1 O66
CONECT      H28    1 O71
CONECT      H29    1 O74
CONECT      H30    1 O75
CONECT      H31    1 O77
END   
HET    1E4             82
HETNAM     1E4 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-(
HETNAM   2 1E4 {[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chlor
HETNAM   3 1E4 o-5-methoxyphenyl]-D-mannitol
FORMUL      1E4    C33 H31 Cl1 F1 N3 O12 S1

RESIDUE   1E5     31
CONECT      C1     3 C2   C6   C17
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F31
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   H4   H5
CONECT      C9     3 C8   O12  O13
CONECT      O12    1 C9
CONECT      O13    2 C9   H6
CONECT      C17    3 C1   N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H7
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C17  C21  H9
CONECT      C23    3 C20  O24  O25
CONECT      O24    2 C23  H10
CONECT      O25    1 C23
CONECT      F31    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 O13
CONECT      H7     1 C19
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 O24
END   
HET    1E5             31
HETNAM     1E5 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxy
HETNAM   2 1E5 lic acid
FORMUL      1E5    C14 H10 F1 N1 O5

RESIDUE   1E6     48
CONECT      C1     3 C2   O3   O4
CONECT      C2     3 C1   C5   C9
CONECT      O3     2 C1   H1
CONECT      O4     1 C1
CONECT      C5     3 C2   N6   H2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   S10
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C2   C8   H4
CONECT      S10    2 C7   C11
CONECT      C11    4 S10  C12  H5   H6
CONECT      C12    3 C11  N15  O43
CONECT      N15    3 C12  C16  H7
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  CL3
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C16  C20  O37
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24  H10  H11
CONECT      C24    4 C23  C27  O44  H12
CONECT      C27    4 C24  O28  H13  H14
CONECT      O28    2 C27  H15
CONECT      CL3    1 C18
CONECT      O37    2 C21  C38
CONECT      C38    4 O37  H16  H17  H18
CONECT      O43    1 C12
CONECT      O44    2 C24  H19
CONECT      H1     1 O3
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 N15
CONECT      H8     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 O28
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C38
CONECT      H19    1 O44
END   
HET    1E6             48
HETNAM     1E6 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-me
HETNAM   2 1E6 thoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carbo
HETNAM   3 1E6 xylic acid
FORMUL      1E6    C18 H19 Cl1 N2 O7 S1

RESIDUE   1E7     36
CONECT      C1     3 N2   O4   C6
CONECT      N2     3 C1   C3   H1
CONECT      C3     3 N2   C23  C27
CONECT      O4     1 C1
CONECT      C6     4 C1   S7   H2   H3
CONECT      S7     2 C6   C10
CONECT      C10    3 S7   C11  N15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  N15  H6
CONECT      N15    2 C10  C14
CONECT      C19    3 C13  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H7
CONECT      C23    3 C3   C24  H8
CONECT      C24    3 C23  C25  CL3
CONECT      C25    3 C24  C26  H9
CONECT      C26    3 C25  C27  H10
CONECT      C27    3 C3   C26  O31
CONECT      O31    2 C27  C33
CONECT      CL3    1 C24
CONECT      C33    4 O31  H11  H12  H13
CONECT      H1     1 N2
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 O21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C26
CONECT      H11    1 C33
CONECT      H12    1 C33
CONECT      H13    1 C33
END   
HET    1E7             36
HETNAM     1E7 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulf
HETNAM   2 1E7 anyl)pyridine-3-carboxylic acid
FORMUL      1E7    C15 H13 Cl1 N2 O4 S1

RESIDUE   1E9    103
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C4   N2   H3
CONECT      C3     4 C1   N1   H4   H5
CONECT      C4     4 C2   S1   H6   H7
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C8   C12
CONECT      N1     3 C3   C6   C7
CONECT      C6     4 N1   H9   H10  H11
CONECT      C7     4 N1   H12  H13  H14
CONECT      C8     3 C5   C9   H15
CONECT      C9     3 C8   C10  H16
CONECT      C10    3 C9   C11  H17
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C5   C11  H19
CONECT      N2     3 C2   C17  H20
CONECT      C13    3 C14  C18  H21
CONECT      C14    3 C13  C15  S2
CONECT      C15    3 C14  C16  H22
CONECT      C16    3 C15  C17  N7
CONECT      C17    3 N2   C16  C18
CONECT      C18    3 C13  C17  H23
CONECT      S2     4 C14  O1   O2   N6
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C19    3 C20  C24  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C19  C23  H27
CONECT      C25    3 C21  C26  C30
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  CL1
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C25  C29  H31
CONECT      C31    4 C22  N3   H32  H33
CONECT      N3     3 C31  C32  C35
CONECT      C32    4 N3   C33  H35  H36
CONECT      C33    4 C32  N4   H37  H38
CONECT      N4     3 C33  C34  C36
CONECT      C34    4 N4   C35  H39  H40
CONECT      C35    4 N3   C34  H41  H42
CONECT      C36    3 N4   C37  C39
CONECT      C37    3 C36  C41  H43
CONECT      C38    3 C39  C40  H44
CONECT      C39    3 C36  C38  H45
CONECT      C40    3 C38  C41  C42
CONECT      C41    3 C37  C40  S3
CONECT      S3     4 C41  N5   O3   O4
CONECT      N5     2 S3   C42
CONECT      C42    3 C40  N5   N6
CONECT      N6     3 S2   C42  H46
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      CL1    1 C28
CONECT      N7     3 C16  O5   O6
CONECT      O5     1 N7
CONECT      O6     1 N7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 N2
CONECT      H21    1 C13
CONECT      H22    1 C15
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H35    1 C32
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C37
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 N6
END   
HET    1E9            103
HETNAM     1E9 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}
HETNAM   2 1E9 -1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethy
HETNAM   3 1E9 lamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenz
HETNAM   4 1E9 enesulfonamide
FORMUL      1E9    C42 H44 Cl1 N7 O6 S3

RESIDUE   1EA     53
CONECT      O1     1 C22
CONECT      C22    3 O1   O2   C3
CONECT      O2     2 C22  H1
CONECT      C3     3 C22  C4   C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F1   C7
CONECT      F1     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   N1
CONECT      N1     2 C9   C1
CONECT      C1     3 N1   C2   C10
CONECT      C2     3 C3   C1   H2
CONECT      C10    3 C1   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C24  C13
CONECT      C24    4 C14  C26  C25  H3
CONECT      C26    4 C24 H262 H261 H263
CONECT      C25    4 C24 H252 H251  H4
CONECT      C13    3 C14  C12  O3
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  C23
CONECT      C23    4 C11 H232 H233 H231
CONECT      O3     2 C13  C16
CONECT      C16    3 O3   C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H1     1 O2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H15    1 C15
CONECT      H3     1 C24
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H263    1 C26
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT      H4     1 C25
CONECT      H12    1 C12
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H231    1 C23
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    1EA             53
HETNAM     1EA 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]qu
HETNAM   2 1EA inoline-4-carboxylic acid
FORMUL      1EA    C26 H22 F1 N1 O3

RESIDUE   1EB     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  C12  H6
CONECT      C11    4 C10  C12  H7   H8
CONECT      C12    4 C10  C11  H9   H10
CONECT      N13    3 C3   O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
END   
HET    1EB             25
HETNAM     1EB N-(4-nitrophenyl)cyclopropanecarboxamide
FORMUL      1EB    C10 H10 N2 O3

RESIDUE   1EC     38
CONECT      O3     2 C1   H1
CONECT      C1     3 O3   O2   C5
CONECT      O2     1 C1
CONECT      C5     4 C1   N16  C15  C6
CONECT      N16    3 C5   H2   H3
CONECT      C15    4 C5   C19  H5   H6
CONECT      C19    4 C15  C20  H7   H8
CONECT      C20    4 C19  O21  H9   H10
CONECT      O21    2 C20  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   B10  H18  H19
CONECT      B10    4 C9   O23  O13  O11
CONECT      O23    2 B10  H20
CONECT      O13    2 B10  H21
CONECT      O11    2 B10  H22
CONECT      H1     1 O3
CONECT      H2     1 N16
CONECT      H3     1 N16
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 O21
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 O23
CONECT      H21    1 O13
CONECT      H22    1 O11
END   
HET    1EC             38
HETNAM     1EC [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)bora
HETNAM   2 1EC te(1-)
FORMUL      1EC    C9 H21 B1 N1 O6 1-

RESIDUE   1ED     41
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD1  CD2
CONECT      CD1    3 CGA  CE1  H14
CONECT      CE1    3 CD1  CZA  H15
CONECT      CZA    3 CE1  CE2  H16
CONECT      CE2    3 CZA  CD2  H17
CONECT      CD2    3 CGA  CE2  H18
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CD1
CONECT      H15    1 CE1
CONECT      H16    1 CZA
CONECT      H17    1 CE2
CONECT      H18    1 CD2
END   
HET    1ED             41
HETNAM     1ED (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dion
HETNAM   2 1ED e
FORMUL      1ED    C18 H18 N2 O3

RESIDUE   1EE     50
CONECT      O3     2 C1   H1
CONECT      C1     3 O3   O2   C4
CONECT      O2     1 C1
CONECT      C4     4 C1   N5   C6   C13
CONECT      N5     3 C4   H2   H3
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   B10  H11  H12
CONECT      B10    4 C9   O22  O12  O11
CONECT      O22    2 B10  H13
CONECT      O12    2 B10  H14
CONECT      O11    2 B10  H15
CONECT      C13    4 C4   C14  H16  H17
CONECT      C14    4 C13  N15  H18  H19
CONECT      N15    3 C14  C20  C16
CONECT      C20    4 N15  C19  H21  H22
CONECT      C19    4 C20  C18  H23  H24
CONECT      C18    4 C19  O21  C17  H25
CONECT      O21    2 C18  H26
CONECT      C17    4 C18  C16  H27  H28
CONECT      C16    4 N15  C17  H29  H30
CONECT      H1     1 O3
CONECT      H2     1 N5
CONECT      H3     1 N5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O22
CONECT      H14    1 O12
CONECT      H15    1 O11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C18
CONECT      H26    1 O21
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C16
END   
HET    1EE             50
HETNAM     1EE [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)hept
HETNAM   2 1EE yl](trihydroxy)borate(1-)
FORMUL      1EE    C13 H28 B1 N2 O6 1-

RESIDUE   1EH     42
CONECT      CAB    3 CAE  CAA  H1
CONECT      CAE    3 CAB  CL   NAH
CONECT      CL     1 CAE
CONECT      NAH    2 CAE  CAF
CONECT      CAF    3 NAH  CAC  H2
CONECT      CAC    3 CAF  CAA  H3
CONECT      CAA    3 CAB  CAC  CAD
CONECT      CAD    4 CAA  NAG  H4   H5
CONECT      NAG    3 CAD  CAM  H6
CONECT      CAM    3 NAG  OAP  CAL
CONECT      OAP    1 CAM
CONECT      CAL    3 CAM  SAK  CAO
CONECT      SAK    2 CAL  CAJ
CONECT      CAO    3 CAL  CAN  H7
CONECT      CAN    3 CAO  CAJ  H8
CONECT      CAJ    3 SAK  CAN  CAV
CONECT      CAV    3 CAJ  CAY  CAR
CONECT      CAY    3 CAV  CAX  H9
CONECT      CAX    3 CAY  CAT  H10
CONECT      CAT    3 CAX  CAQ  H11
CONECT      CAQ    3 CAT  SAS  CAR
CONECT      SAS    2 CAQ  CAW
CONECT      CAR    3 CAV  CAQ  CAU
CONECT      CAU    3 CAR  CAW  H12
CONECT      CAW    3 SAS  CAU  CAZ
CONECT      CAZ    3 CAW  OBB  NBA
CONECT      OBB    1 CAZ
CONECT      NBA    3 CAZ  H13  H14
CONECT      H1     1 CAB
CONECT      H2     1 CAF
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 NAG
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 CAY
CONECT      H10    1 CAX
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 NBA
CONECT      H14    1 NBA
END   
HET    1EH             42
HETNAM     1EH 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen-
HETNAM   2 1EH 2-yl)-1-benzothiophene-2-carboxamide
FORMUL      1EH    C20 H14 Cl1 N3 O2 S2

RESIDUE   1EJ     35
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03  F26
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C05  N08  N11
CONECT      N08    3 C07  C09  C12
CONECT      C09    3 N08  N10  S18
CONECT      N10    2 C09  N11
CONECT      N11    2 C07  N10
CONECT      C12    3 N08  C13  C17
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C12  C16 H171
CONECT      S18    2 C09 H181
CONECT      S19    2 C14  C20
CONECT      C20    3 S19  C21  C22
CONECT      C21    3 C15  C20  CL2
CONECT      C22    3 C20  O23  O24
CONECT      O23    2 C22  H1
CONECT      O24    1 C22
CONECT      CL2    1 C21
CONECT      F26    1 C02
CONECT     H011    1 C01
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H061    1 C06
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 S18
CONECT      H1     1 O23
END   
HET    1EJ             35
HETNAM     1EJ 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-tria
HETNAM   2 1EJ zol-4-yl]-1-benzothiophene-2-carboxylic acid
FORMUL      1EJ    C17 H9 Cl1 F1 N3 O2 S2

RESIDUE   1EK     38
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  S07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  H4
CONECT      S07    2 C03  C08
CONECT      C08    3 S07  C09  C10
CONECT      C09    3 C04  C08  CL2
CONECT      C10    3 C08  N11  N14
CONECT      N11    3 C10  C12  C20
CONECT      C12    3 N11  N13  S15
CONECT      N13    2 C12  N14
CONECT      N14    2 C10  N13
CONECT      S15    2 C12  C16
CONECT      C16    4 S15  C17  H5   H6
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H7
CONECT      O19    1 C17
CONECT      C20    3 N11  C21  C25
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C20  C24  H12
CONECT      CL2    1 C09
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 O18
CONECT      H8     1 C21
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1EK             38
HETNAM     1EK {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-t
HETNAM   2 1EK riazol-3-yl]sulfanyl}acetic acid
FORMUL      1EK    C18 H12 Cl1 N3 O2 S2

RESIDUE   1EL     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   C14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C12  C17  H16 H16A
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C13  N18  O19
CONECT      O19    1 C19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      HN7    1 N7
END   
HET    1EL             35
HETNAM     1EL 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]car
HETNAM   2 1EL bazol-1-one
FORMUL      1EL    C17 H14 N2 O2

RESIDUE   1EM     81
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    1EM             81
HETNAM     1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE
FORMUL      1EM    C26 H50 O5

RESIDUE   1EP     45
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H1
CONECT      C5     4 N4   C6   C8   H2
CONECT      C6     3 N1   C5   O7
CONECT      O7     1 C6
CONECT      C8     4 C5   C9   C10  H3
CONECT      C9     4 C8   H4   H5   H6
CONECT      C10    4 C8   H7   H8   H9
CONECT      C11    4 N1   C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    4 C15  C19  C20  C21
CONECT      C19    4 C18  H16  H17  H18
CONECT      C20    4 C18  H19  H20  H21
CONECT      C21    4 C18  H22  H23  H24
CONECT      H1     1 N4
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C21
END   
HET    1EP             45
HETNAM     1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidin
HETNAM   2 1EP e-2,4-dione
FORMUL      1EP    C17 H24 N2 O2

RESIDUE   1ER     34
CONECT      O      1 C13
CONECT      C13    3 O    N    C9
CONECT      N      3 C13  C12  H4
CONECT      C12    3 N    C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C13  C10  C8
CONECT      C8     3 C9   C7   C14
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C14    3 C8   C4   H8
CONECT      C4     3 C5   C14  C1
CONECT      C1     4 C4   C3   C2   C
CONECT      C3     4 C1   H9   H10  H11
CONECT      C2     4 C1   H12  H13  H14
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H8     1 C14
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H4     1 N
END   
HET    1ER             34
HETNAM     1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one
FORMUL      1ER    C15 H17 N1 O1

RESIDUE   1ET     57
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  C29  H8   H9
CONECT      C29    4 C28  C15  H10  H11
CONECT      C15    3 C29  C14  C16
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C14  C17  C12
CONECT      C17    4 C13  N18  H13  H14
CONECT      N18    3 C17  H15  H16
CONECT      C12    3 C13  C11  H18
CONECT      C16    3 C15  C11  H19
CONECT      C11    3 C12  C16  C09
CONECT      C09    4 C11  C08  H20  H21
CONECT      C08    4 C09  C06  H22  H23
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H24  H25
CONECT      C03    3 C02  C04  H26
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H27
CONECT      C07    4 C04  H28  H29  H30
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N18
CONECT      H16    1 N18
CONECT      H18    1 C12
CONECT      H19    1 C16
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 N02
CONECT      H25    1 N02
CONECT      H26    1 C03
CONECT      H27    1 C05
CONECT      H28    1 C07
CONECT      H29    1 C07
CONECT      H30    1 C07
END   
HET    1ET             57
HETNAM     1ET 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diy
HETNAM   2 1ET l}bis(4-methylpyridin-2-amine)
FORMUL      1ET    C23 H29 N5

RESIDUE   1EU     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   N8   N18
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    3 C9   C13  N18
CONECT      N18    2 C7   C17
CONECT      C20    3 C11  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN8    1 N8
END   
HET    1EU             41
HETNAM     1EU 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethy
HETNAM   2 1EU lurea
FORMUL      1EU    C17 H17 N5 O2

RESIDUE   1EV     53
CONECT      N10    1 C10
CONECT      C10    2 N10  C11
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H1
CONECT      C12    3 C11  C13  H2
CONECT      C13    3 C12  C09  C14
CONECT      C09    4 C13  C08  H3   H4
CONECT      C08    4 C09  C06  H5   H6
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H7   H8
CONECT      C03    3 C02  C04  H9
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H10
CONECT      C07    4 C04  H11  H12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  C29
CONECT      C29    4 C15  C28  H15  H16
CONECT      C28    4 C29  C26  H17  H18
CONECT      C26    3 C28  N21  C25
CONECT      N21    2 C26  C22
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22  H19  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H22  H23  H24
CONECT      C25    3 C26  C24  H25
CONECT      H1     1 C16
CONECT      H2     1 C12
CONECT      H3     1 C09
CONECT      H4     1 C09
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 N02
CONECT      H8     1 N02
CONECT      H9     1 C03
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C14
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 N22
CONECT      H20    1 N22
CONECT      H21    1 C23
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C25
END   
HET    1EV             53
HETNAM     1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitr
HETNAM   2 1EV ile
FORMUL      1EV    C23 H25 N5

RESIDUE   1EW     63
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  C29  H8   H9
CONECT      C29    4 C28  C15  H10  H11
CONECT      C15    3 C29  C14  C16
CONECT      C14    3 C15  C17  C13
CONECT      C17    4 C14  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  N20  H16  H17
CONECT      N20    3 C19  H18  H19
CONECT      C13    3 C14  C12  H21
CONECT      C12    3 C13  C11  H22
CONECT      C16    3 C15  C11  H23
CONECT      C11    3 C12  C16  C09
CONECT      C09    4 C11  C08  H24  H25
CONECT      C08    4 C09  C06  H26  H27
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H28
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H29  H30
CONECT      C03    3 C02  C04  H31
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  H32  H33  H34
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 N20
CONECT      H19    1 N20
CONECT      H21    1 C13
CONECT      H22    1 C12
CONECT      H23    1 C16
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C08
CONECT      H27    1 C08
CONECT      H28    1 C05
CONECT      H29    1 N02
CONECT      H30    1 N02
CONECT      H31    1 C03
CONECT      H32    1 C07
CONECT      H33    1 C07
CONECT      H34    1 C07
END   
HET    1EW             63
HETNAM     1EW 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d
HETNAM   2 1EW iyl}bis(4-methylpyridin-2-amine)
FORMUL      1EW    C25 H33 N5

RESIDUE   1EX     47
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAF  H4   H5
CONECT      CAF    3 CAH  CAD  H6
CONECT      CAD    3 CAF  CAE  H7
CONECT      CAE    3 CAD  CAG  H8
CONECT      CAG    3 CAE  CAJ  H9
CONECT      CAJ    4 CAG  CAL  H10  H11
CONECT      CAL    4 CAJ  CAN  H12  H13
CONECT      CAN    4 CAL  CAP  H14  H15
CONECT      CAP    4 CAN  CAQ  H16  H17
CONECT      CAQ    4 CAP  CAO  H18  H19
CONECT      CAO    4 CAQ  CAM  H20  H21
CONECT      CAM    4 CAO  CAK  H22  H23
CONECT      CAK    4 CAM  CAI  H24  H25
CONECT      CAI    4 CAK  CAC  H26  H27
CONECT      CAC    4 CAI  OAB  H28  H29
CONECT      OAB    2 CAC  H30
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAF
CONECT      H7     1 CAD
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAO
CONECT      H21    1 CAO
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAK
CONECT      H25    1 CAK
CONECT      H26    1 CAI
CONECT      H27    1 CAI
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 OAB
END   
HET    1EX             47
HETNAM     1EX (11Z,13Z)-hexadeca-11,13-dien-1-ol
FORMUL      1EX    C16 H30 O1

RESIDUE   1EY     45
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAE  H4   H5
CONECT      CAE    3 CAG  CAC  H6
CONECT      CAC    3 CAE  CAD  H7
CONECT      CAD    3 CAC  CAF  H8
CONECT      CAF    3 CAD  CAI  H9
CONECT      CAI    4 CAF  CAK  H10  H11
CONECT      CAK    4 CAI  CAM  H12  H13
CONECT      CAM    4 CAK  CAO  H14  H15
CONECT      CAO    4 CAM  CAQ  H16  H17
CONECT      CAQ    4 CAO  CAP  H18  H19
CONECT      CAP    4 CAQ  CAN  H20  H21
CONECT      CAN    4 CAP  CAL  H22  H23
CONECT      CAL    4 CAN  CAJ  H24  H25
CONECT      CAJ    4 CAL  CAH  H26  H27
CONECT      CAH    3 CAJ  OAB  H28
CONECT      OAB    1 CAH
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAF
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAN
CONECT      H23    1 CAN
CONECT      H24    1 CAL
CONECT      H25    1 CAL
CONECT      H26    1 CAJ
CONECT      H27    1 CAJ
CONECT      H28    1 CAH
END   
HET    1EY             45
HETNAM     1EY (11Z,13Z)-hexadeca-11,13-dienal
FORMUL      1EY    C16 H28 O1

RESIDUE   1EZ     48
CONECT      C10    3 N09  O11  C12
CONECT      C13    4 C21  C22  C12  C14
CONECT      C15    4 C20  C14  C16  H1
CONECT      C17    4 C22  C16  C18  H2
CONECT      C20    4 C15  C19  H3   H4
CONECT      C21    4 C13  C19  H5   H6
CONECT      C22    4 C13  C17  H7   H8
CONECT      C24    3 C05  C23  H9
CONECT      N01    3 S02  H10  H11
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 C24  S02  C06
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C07  N09  C23
CONECT      N09    3 C10  C08  H14
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C16    4 C15  C17  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C20  C21  C18  H23
CONECT      C23    3 C24  C08  H24
CONECT      H1     1 C15
CONECT      H2     1 C17
CONECT      H3     1 C20
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 N01
CONECT      H11    1 N01
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 N09
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C23
END   
HET    1EZ             48
HETNAM     1EZ N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,
HETNAM   2 1EZ 7~]dec-1-yl]acetamide
FORMUL      1EZ    C18 H24 N2 O3 S1

RESIDUE   1F0     97
CONECT      N1     3 C5   C2   C10
CONECT      C5     4 N1   C57  C51  C4
CONECT      C57    4 C5   H1   H2   H3
CONECT      C51    3 C5   C56  C52
CONECT      C4     4 C5   C47  C41  N3
CONECT      C47    4 C4   H4   H5   H6
CONECT      C41    3 C4   C42  C46
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   C21
CONECT      C21    3 C2   C22  C26
CONECT      C56    3 C51  C55  H10
CONECT      C55    3 C56  C54  H11
CONECT      C54    3 C55  CL5  C53
CONECT      CL5    1 C54
CONECT      C53    3 C54  C52  H12
CONECT      C52    3 C51  C53  H13
CONECT      C42    3 C41  C43  H14
CONECT      C43    3 C42  C44  H15
CONECT      C44    3 C43  CL4  C45
CONECT      CL4    1 C44
CONECT      C45    3 C44  C46  H16
CONECT      C46    3 C41  C45  H17
CONECT      C10    3 N1   O10  N10
CONECT      O10    1 C10
CONECT      N10    3 C10  C14  C11
CONECT      C14    4 N10  C13  H18  H19
CONECT      C13    4 C14  N12  H20  H21
CONECT      N12    3 C13  C12  C15
CONECT      C12    4 N12  C11  H23  H24
CONECT      C11    4 N10  C12  H25  H26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C30  C25
CONECT      C30    4 C24  C33  C31  C32
CONECT      C33    4 C30  H29  H30  H31
CONECT      C31    4 C30  H32  H33  H34
CONECT      C25    3 C24  C26  H35
CONECT      C26    3 C21  C25  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H36  H37
CONECT      C29    4 C28  H38  H39  H40
CONECT      C32    4 C30  H41  H42  H43
CONECT      C16    4 C17  C15  H44  H45
CONECT      C17    4 C16  S17  H46  H47
CONECT      S17    4 C17  C19  O17  O18
CONECT      C19    4 S17  H48  H49  H50
CONECT      O17    1 S17
CONECT      O18    1 S17
CONECT      C15    4 N12  C16  H51  H52
CONECT      H1     1 C57
CONECT      H2     1 C57
CONECT      H3     1 C57
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C47
CONECT      H10    1 C56
CONECT      H11    1 C55
CONECT      H12    1 C53
CONECT      H13    1 C52
CONECT      H14    1 C42
CONECT      H15    1 C43
CONECT      H16    1 C45
CONECT      H17    1 C46
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C31
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C25
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C29
CONECT      H41    1 C32
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C16
CONECT      H45    1 C16
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H48    1 C19
CONECT      H49    1 C19
CONECT      H50    1 C19
CONECT      H51    1 C15
CONECT      H52    1 C15
END   
HET    1F0             97
HETSYN     1F0 RO5045337, RG7112
HETNAM     1F0 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlo
HETNAM   2 1F0 rophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-
HETNAM   3 1F0 [3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
FORMUL      1F0    C38 H48 Cl2 N4 O4 S1

RESIDUE   1F1     19
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 C7   N10  C12
CONECT      C12    3 C4   C11  H12
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN10    1 N10
END   
HET    1F1             19
HETNAM     1F1 1H-indole-6-carboxylic acid
FORMUL      1F1    C9 H7 N1 O2

RESIDUE   1F2    120
CONECT      O1     2 C14  C44
CONECT      C2     4 C4   C5   C17  H1
CONECT      C3     4 C4   C8   C20  H2
CONECT      C4     3 C2   C3   O16
CONECT      C5     4 C2   C6   N29  H3
CONECT      C6     4 C5   C7   O18  C25
CONECT      C7     4 C6   O11  C24  H4
CONECT      C8     4 C3   C10  H5   H6
CONECT      C9     4 C10  C15  O21  H7
CONECT      C10    4 C8   C9   O19  C23
CONECT      O11    2 C7   C12
CONECT      C12    3 O11  C13  O27
CONECT      C13    4 C12  C14  C28  H8
CONECT      C14    4 O1   C13  C15  H9
CONECT      C15    4 C9   C14  C22  H10
CONECT      O16    1 C4
CONECT      C17    4 C2   H11  H12  H13
CONECT      O18    2 C6   C30
CONECT      O19    2 C10  C43
CONECT      C20    4 C3   H14  H15  H16
CONECT      O21    2 C9   C32
CONECT      C22    4 C15  H17  H18  H19
CONECT      C23    4 C10  H20  H21  H22
CONECT      C24    4 C7   C26  H23  H24
CONECT      C25    4 C6   H25  H26  H27
CONECT      C26    4 C24  H28  H29  H30
CONECT      O27    1 C12
CONECT      C28    4 C13  H31  H32  H33
CONECT      N29    3 C5   C30  H34
CONECT      C30    3 O18  N29  O31
CONECT      O31    1 C30
CONECT      C32    4 O21  O33  C37  H35
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35  C42  H36
CONECT      C35    4 C34  C36  H37  H38
CONECT      C36    4 C35  C37  N38  H39
CONECT      C37    4 C32  C36  O41  H40
CONECT      N38    3 C36  C39  C40
CONECT      C39    4 N38  H42  H43  H44
CONECT      C40    4 N38  H45  H46  H47
CONECT      O41    2 C37  H48
CONECT      C42    4 C34  H49  H50  H51
CONECT      C43    4 O19  H52  H53  H54
CONECT      C44    3 O1   N45  O46
CONECT      N45    3 C44  C47  C50
CONECT      O46    1 C44
CONECT      C47    4 N45  C48  C51  H55
CONECT      C48    4 C47  C49  H56  H57
CONECT      C49    4 C48  C50  H58  H59
CONECT      C50    4 N45  C49  H60  H61
CONECT      C51    3 C47  C52  C56
CONECT      C52    3 C51  C53  H62
CONECT      C53    3 C52  C54  H63
CONECT      C54    3 C53  N55  H64
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H65
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 N29
CONECT      H35    1 C32
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C36
CONECT      H40    1 C37
CONECT      H42    1 C39
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H45    1 C40
CONECT      H46    1 C40
CONECT      H47    1 C40
CONECT      H48    1 O41
CONECT      H49    1 C42
CONECT      H50    1 C42
CONECT      H51    1 C42
CONECT      H52    1 C43
CONECT      H53    1 C43
CONECT      H54    1 C43
CONECT      H55    1 C47
CONECT      H56    1 C48
CONECT      H57    1 C48
CONECT      H58    1 C49
CONECT      H59    1 C49
CONECT      H60    1 C50
CONECT      H61    1 C50
CONECT      H62    1 C52
CONECT      H63    1 C53
CONECT      H64    1 C54
CONECT      H65    1 C56
END   
HET    1F2            120
HETNAM     1F2 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho
HETNAM   2 1F2 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F2 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F2 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F2 ol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
FORMUL      1F2    C41 H64 N4 O11

RESIDUE   1F3    126
CONECT      C52    3 C53  C51  H1
CONECT      C56    3 C55  C51  H2
CONECT      C53    3 C52  C54  H3
CONECT      C55    3 C56  C54  H4
CONECT      C51    3 C52  C56  C47
CONECT      C54    3 C53  C55  N57
CONECT      C3     3 C2   C1   O15
CONECT      C11    3 C12  O26  O10
CONECT      C41    3 N40  O42  O17
CONECT      C58    3 C59  N57  O60
CONECT      C44    3 N45  O46  O43
CONECT      C49    3 C48  C50  H5
CONECT      C48    4 C49  C47  H6   H7
CONECT      C7     4 C2   C9   H8   H9
CONECT      C31    4 C32  C30  H10  H11
CONECT      C50    3 C49  N45  H12
CONECT      C47    4 C51  C48  N45  H13
CONECT      C2     4 C3   C7   C19  H14
CONECT      C1     4 C3   C4   C16  H15
CONECT      C12    4 C11  C13  C27  H16
CONECT      C14    4 C13  C8   C21  H17
CONECT      C4     4 C1   C5   N40  H18
CONECT      C32    4 C31  C33  N34  H19
CONECT      C13    4 C12  C14  O43  H20
CONECT      C8     4 C14  C9   O20  H21
CONECT      C33    4 C32  C28  O37  H22
CONECT      C30    4 C31  C38  O29  H23
CONECT      C6     4 C5   C23  O10  H24
CONECT      C28    4 C33  O29  O20  H25
CONECT      C5     4 C4   C6   C24  O17
CONECT      C9     4 C7   C8   C22  O18
CONECT      C59    4 C58  H26  H27  H28
CONECT      C19    4 C2   H29  H30  H31
CONECT      C16    4 C1   H32  H33  H34
CONECT      C27    4 C12  H35  H36  H37
CONECT      C21    4 C14  H38  H39  H40
CONECT      C38    4 C30  H41  H42  H43
CONECT      C24    4 C5   H44  H45  H46
CONECT      C22    4 C9   H47  H48  H49
CONECT      C25    4 C23  H50  H51  H52
CONECT      C35    4 N34  H53  H54  H55
CONECT      C36    4 N34  H56  H57  H58
CONECT      C39    4 O18  H59  H60  H61
CONECT      C23    4 C6   C25  H62  H63
CONECT      N40    3 C41  C4   H64
CONECT      N45    3 C44  C50  C47
CONECT      N57    3 C54  C58  H65
CONECT      N34    3 C32  C35  C36
CONECT      O15    1 C3
CONECT      O26    1 C11
CONECT      O42    1 C41
CONECT      O60    1 C58
CONECT      O46    1 C44
CONECT      O10    2 C11  C6
CONECT      O17    2 C41  C5
CONECT      O29    2 C30  C28
CONECT      O37    2 C33  H67
CONECT      O43    2 C44  C13
CONECT      O20    2 C8   C28
CONECT      O18    2 C9   C39
CONECT      H1     1 C52
CONECT      H2     1 C56
CONECT      H3     1 C53
CONECT      H4     1 C55
CONECT      H5     1 C49
CONECT      H6     1 C48
CONECT      H7     1 C48
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C50
CONECT      H13    1 C47
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C4
CONECT      H19    1 C32
CONECT      H20    1 C13
CONECT      H21    1 C8
CONECT      H22    1 C33
CONECT      H23    1 C30
CONECT      H24    1 C6
CONECT      H25    1 C28
CONECT      H26    1 C59
CONECT      H27    1 C59
CONECT      H28    1 C59
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C38
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C22
CONECT      H48    1 C22
CONECT      H49    1 C22
CONECT      H50    1 C25
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C35
CONECT      H54    1 C35
CONECT      H55    1 C35
CONECT      H56    1 C36
CONECT      H57    1 C36
CONECT      H58    1 C36
CONECT      H59    1 C39
CONECT      H60    1 C39
CONECT      H61    1 C39
CONECT      H62    1 C23
CONECT      H63    1 C23
CONECT      H64    1 N40
CONECT      H65    1 N57
CONECT      H67    1 O37
END   
HET    1F3            126
HETNAM     1F3 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho
HETNAM   2 1F3 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F3 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F3 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F3 ol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-p
HETNAM   6 1F3 yrrole-1-carboxylate
FORMUL      1F3    C44 H66 N4 O12

RESIDUE   1F4    126
CONECT      C1     4 C3   C4   C16  H1
CONECT      C2     4 C3   C7   C19  H2
CONECT      C3     3 C1   C2   O15
CONECT      C4     4 C1   C5   N40  H3
CONECT      C5     4 C4   C6   O17  C24
CONECT      C6     4 C5   O10  C23  H4
CONECT      C7     4 C2   C9   H5   H6
CONECT      C8     4 C9   C14  O20  H7
CONECT      C9     4 C7   C8   O18  C22
CONECT      O10    2 C6   C11
CONECT      C11    3 O10  C12  O26
CONECT      C12    4 C11  C13  C27  H8
CONECT      C13    4 C12  C14  O43  H9
CONECT      C14    4 C8   C13  C21  H10
CONECT      O15    1 C3
CONECT      C16    4 C1   H11  H12  H13
CONECT      O17    2 C5   C41
CONECT      O18    2 C9   C39
CONECT      C19    4 C2   H14  H15  H16
CONECT      O20    2 C8   C28
CONECT      C21    4 C14  H17  H18  H19
CONECT      C22    4 C9   H20  H21  H22
CONECT      C23    4 C6   C25  H23  H24
CONECT      C24    4 C5   H25  H26  H27
CONECT      C25    4 C23  H28  H29  H30
CONECT      O26    1 C11
CONECT      C27    4 C12  H31  H32  H33
CONECT      C28    4 O20  O29  C33  H34
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  C38  H35
CONECT      C31    4 C30  C32  H36  H37
CONECT      C32    4 C31  C33  N34  H38
CONECT      C33    4 C28  C32  O37  H39
CONECT      N34    3 C32  C35  C36
CONECT      C35    4 N34  H41  H42  H43
CONECT      C36    4 N34  H44  H45  H46
CONECT      O37    2 C33  H47
CONECT      C38    4 C30  H48  H49  H50
CONECT      C39    4 O18  H51  H52  H53
CONECT      N40    3 C4   C41  H54
CONECT      C41    3 O17  N40  O42
CONECT      O42    1 C41
CONECT      O43    2 C13  C44
CONECT      C44    3 O43  N45  O46
CONECT      N45    3 C44  C47  C50
CONECT      O46    1 C44
CONECT      C47    4 N45  C48  C51  H55
CONECT      C48    4 C47  C49  H56  H57
CONECT      C49    4 C48  C50  C57  C58
CONECT      C50    4 N45  C49  H58  H59
CONECT      C51    3 C47  C52  C56
CONECT      C52    3 C51  C53  H60
CONECT      C53    3 C52  C54  H61
CONECT      C54    3 C53  N55  H62
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H63
CONECT      C57    4 C49  H64  H65  H66
CONECT      C58    4 C49  H67  H68  H69
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C32
CONECT      H39    1 C33
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H45    1 C36
CONECT      H46    1 C36
CONECT      H47    1 O37
CONECT      H48    1 C38
CONECT      H49    1 C38
CONECT      H50    1 C38
CONECT      H51    1 C39
CONECT      H52    1 C39
CONECT      H53    1 C39
CONECT      H54    1 N40
CONECT      H55    1 C47
CONECT      H56    1 C48
CONECT      H57    1 C48
CONECT      H58    1 C50
CONECT      H59    1 C50
CONECT      H60    1 C52
CONECT      H61    1 C53
CONECT      H62    1 C54
CONECT      H63    1 C56
CONECT      H64    1 C57
CONECT      H65    1 C57
CONECT      H66    1 C57
CONECT      H67    1 C58
CONECT      H68    1 C58
CONECT      H69    1 C58
END   
HET    1F4            126
HETNAM     1F4 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-metho
HETNAM   2 1F4 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-
HETNAM   3 1F4 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox
HETNAM   4 1F4 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz
HETNAM   5 1F4 ol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1
HETNAM   6 1F4 -carboxylate
FORMUL      1F4    C43 H68 N4 O11

RESIDUE   1F5     94
CONECT      CBP    4 OBQ  CBO  H1   H2
CONECT      OBQ    2 CBP  CBO
CONECT      CBO    4 CBP  OBQ  CBM  H3
CONECT      CBM    4 CBO  CBN  OBJ  CBI
CONECT      CBN    4 CBM  H4   H5   H6
CONECT      OBJ    2 CBM  CBG
CONECT      CBG    4 OBJ  CBA  OBH  CBF
CONECT      CBA    4 CBG  OAZ  CBB  H7
CONECT      OAZ    2 CBA  CAY
CONECT      CBB    4 CBA  OBC  H8   H9
CONECT      OBC    2 CBB  CBD
CONECT      CBD    4 OBC  H10  H11  H12
CONECT      OBH    2 CBG  CBI
CONECT      CBI    4 CBM  OBH  OBL  H13
CONECT      OBL    2 CBI  CBF
CONECT      CBF    4 CBG  OBL  CBE  H14
CONECT      CBE    4 CBF  OBK  CAY  H15
CONECT      OBK    2 CBE  H16
CONECT      CAY    4 OAZ  CBE  OAX  H17
CONECT      OAX    2 CAY  CAW
CONECT      CAW    4 OAX  CAB  CAV  H18
CONECT      CAB    4 CAW  OAA  CAC  H19
CONECT      OAA    2 CAB  H20
CONECT      CAC    4 CAB  CAD  CAE  H21
CONECT      CAD    4 CAC  H22  H23  H24
CONECT      CAV    3 CAW  CAQ  CAN
CONECT      CAQ    3 CAV  CAR  CAP
CONECT      CAR    4 CAQ  CAT  CAS  H25
CONECT      CAT    4 CAR  H26  H27  H28
CONECT      CAS    4 CAR  H29  H30  H31
CONECT      CAP    4 CAQ  CAO  H32  H33
CONECT      CAO    4 CAP  CAN  H34  H35
CONECT      CAN    4 CAV  CAO  CAU  CAM
CONECT      CAU    4 CAN  H36  H37  H38
CONECT      CAM    3 CAN  CAL  H39
CONECT      CAL    3 CAM  CAE  CAH
CONECT      CAE    4 CAC  CAL  CAF  H40
CONECT      CAF    4 CAE  CAG  H41  H42
CONECT      CAG    4 CAF  CAH  H43  H44
CONECT      CAH    4 CAL  CAG  OBR  CAI
CONECT      OBR    2 CAH  H45
CONECT      CAI    4 CAH  OAJ  H46  H47
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  H48  H49  H50
CONECT      H1     1 CBP
CONECT      H2     1 CBP
CONECT      H3     1 CBO
CONECT      H4     1 CBN
CONECT      H5     1 CBN
CONECT      H6     1 CBN
CONECT      H7     1 CBA
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CBD
CONECT      H11    1 CBD
CONECT      H12    1 CBD
CONECT      H13    1 CBI
CONECT      H14    1 CBF
CONECT      H15    1 CBE
CONECT      H16    1 OBK
CONECT      H17    1 CAY
CONECT      H18    1 CAW
CONECT      H19    1 CAB
CONECT      H20    1 OAA
CONECT      H21    1 CAC
CONECT      H22    1 CAD
CONECT      H23    1 CAD
CONECT      H24    1 CAD
CONECT      H25    1 CAR
CONECT      H26    1 CAT
CONECT      H27    1 CAT
CONECT      H28    1 CAT
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAS
CONECT      H32    1 CAP
CONECT      H33    1 CAP
CONECT      H34    1 CAO
CONECT      H35    1 CAO
CONECT      H36    1 CAU
CONECT      H37    1 CAU
CONECT      H38    1 CAU
CONECT      H39    1 CAM
CONECT      H40    1 CAE
CONECT      H41    1 CAF
CONECT      H42    1 CAF
CONECT      H43    1 CAG
CONECT      H44    1 CAG
CONECT      H45    1 OBR
CONECT      H46    1 CAI
CONECT      H47    1 CAI
CONECT      H48    1 CAK
CONECT      H49    1 CAK
CONECT      H50    1 CAK
END   
HET    1F5             94
HETSYN     1F5 Cotylenin A
HETNAM     1F5 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-
HETNAM   2 1F5 hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]
HETNAM   3 1F5 -3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy
HETNAM   4 1F5 )-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3
HETNAM   5 1F5 ,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-
HETNAM   6 1F5 1,5-diol 
FORMUL      1F5    C33 H50 O11

RESIDUE   1F6     50
CONECT      C1     3 C2   C6   C25
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      N7     3 C3   C8   C18
CONECT      C8     3 N7   C9   O29
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   N11  O30
CONECT      N11    3 C4   C10  C24
CONECT      C12    3 C9   N13  H5
CONECT      N13    3 C12  C14  H4
CONECT      C14    4 N13  C15  H6   H7
CONECT      C15    4 C14  O16  H8   H9
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H10  H11  H12
CONECT      C18    3 N7   C19  C23
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C18  C22  H17
CONECT      C24    4 N11  H18  H19  H20
CONECT      C25    4 C1   F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      O29    1 C8
CONECT      O30    1 C10
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H5     1 C12
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H4     1 N13
END   
HET    1F6             50
HETNAM     1F6 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5-
HETNAM   2 1F6 phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H
HETNAM   3 1F6 ,5H)-dione
FORMUL      1F6    C21 H20 F3 N3 O3

RESIDUE   1F7     87
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O2P    2 P    H1
CONECT      O3P    2 P    C28
CONECT      C1     3 O1C  C2   S44
CONECT      O1C    1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   O3C  C4   H4
CONECT      O3C    2 C3   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   H14  H15
CONECT      C9     4 C8   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  H26  H27  H28
CONECT      C28    4 O3P  C29  H29  H30
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H31  H32  H33
CONECT      C31    4 C29  H34  H35  H36
CONECT      C32    4 C29  O33  C34  H37
CONECT      O33    2 C32  H38
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H39
CONECT      C37    4 N36  C38  H40  H41
CONECT      C38    4 C37  C39  H42  H43
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H44
CONECT      C42    4 N41  C43  H45  H46
CONECT      C43    4 C42  S44  H47  H48
CONECT      S44    2 C1   C43
CONECT      O1     2 P    H49
CONECT      H1     1 O2P
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O3C
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 O33
CONECT      H39    1 N36
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 C38
CONECT      H43    1 C38
CONECT      H44    1 N41
CONECT      H45    1 C42
CONECT      H46    1 C42
CONECT      H47    1 C43
CONECT      H48    1 C43
xxCONECT      H49    1 O1
END   
HET    1F7             87
HETNAM     1F7 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 1F7 utanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetrade
HETNAM   3 1F7 canethioate
FORMUL      1F7    C25 H49 N2 O9 P1 S1

RESIDUE   1F8     29
CONECT      SD     2 C15  HSD
CONECT      C15    4 SD   C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  C22  C28
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    3 C20  O23  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C21  C27  H28
CONECT      C29    4 C24  H29 H29A H29B
CONECT      HSD    1 SD
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    1F8             29
HETNAM     1F8 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide
FORMUL      1F8    C12 H13 N1 O2 S1

RESIDUE   1FA     69
CONECT      F25    1 C24
CONECT      C24    4 F25  F27  F26  C21
CONECT      F27    1 C24
CONECT      F26    1 C24
CONECT      C21    3 C24  C22  C20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  C17
CONECT      C17    2 C18  C16
CONECT      C16    2 C17  C3
CONECT      C3     3 C16  C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   C7   C6
CONECT      C7     2 C1   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N10  C14 H151 H152
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S28
CONECT      S28    2 C5   C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C34    3 C29  C35  C33
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C33 H371 H372
CONECT      C33    3 C34  C37  C32
CONECT      C32    3 C31  C33  O38
CONECT      O38    2 C32  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    3 C39  O42  O41
CONECT      O42    1 C40
CONECT      O41    2 C40 HO41
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HO41    1 O41
END   
HET    1FA             69
HETSYN     1FA {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETH
HETSYN   2 1FA YL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}
HETSYN   3 1FA -ACETIC ACID
HETNAM     1FA [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUO
HETNAM   2 1FA ROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO-
HETNAM   3 1FA 1H-INDEN-4-YL)OXY]ACETIC ACID
FORMUL      1FA    C32 H27 F3 N2 O4 S1

RESIDUE   1FC     37
CONECT      F24    1 C2'
CONECT      C2'    4 F24  C3'  C1'  H1
CONECT      C3'    4 C2'  O3'  C4'  H2
CONECT      O3'    2 C3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4
CONECT      C5'    4 C4'  O5'  H5   H6
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P    H7
CONECT      OP1    1 P
CONECT      C1'    4 C2'  O4'  N1   H9
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H10
CONECT      C5     3 C6   C21  C4
CONECT      C21    3 C5   O23  O22
CONECT      O23    2 C21  H11
CONECT      O22    1 C21
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H12  H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 C2'
CONECT      H2     1 C3'
CONECT      H3     1 O3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 OP2
CONECT      H9     1 C1'
CONECT      H10    1 C6
CONECT      H11    1 O23
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      OP3    2 P    H8
CONECT      H8     1 OP3
END   
HET    1FC             37
HETNAM     1FC 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 1FC ofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic ac
HETNAM   3 1FC id
FORMUL      1FC    C10 H13 F1 N3 O9 P1

RESIDUE   1FD     21
CONECT      F3     1 C1
CONECT      C1     4 F3   F1   F2   O
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      O      2 C1   C2
CONECT      C2     3 O    C7   C3
CONECT      C7     3 C2   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C5     3 C6   C8   C4
CONECT      C8     4 C5   N    H3   H4
CONECT      N      3 C8   H5   H6
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      H8     1 C4
CONECT      H9     1 C3
END   
HET    1FD             21
HETNAM     1FD 1-[4-(trifluoromethoxy)phenyl]methanamine
FORMUL      1FD    C8 H8 F3 N1 O1

RESIDUE   1FE     25
CONECT      O2     1 C6
CONECT      C6     3 O2   N2   N3
CONECT      N2     3 C6   C5   H1
CONECT      N3     3 C6   C7   H2
CONECT      C7     3 N3   C5   C8
CONECT      C5     3 N2   C7   C4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C8     3 C7   C2   H5
CONECT      C2     3 C3   C8   N1
CONECT      N1     3 C2   C1   H6
CONECT      C1     3 N1   O1   C9
CONECT      O1     1 C1
CONECT      C9     4 C1   N4   H7   H8
CONECT      N4     3 C9   H9   H10
CONECT      H1     1 N2
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C8
CONECT      H6     1 N1
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 N4
CONECT      H10    1 N4
END   
HET    1FE             25
HETNAM     1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide
FORMUL      1FE    C9 H10 N4 O2

RESIDUE   1FF     25
CONECT      O1     2 C11  H1
CONECT      C11    3 O1   O2   C1
CONECT      O2     1 C11
CONECT      C1     3 C11  C3   C2
CONECT      C3     3 C1   N2   H2
CONECT      N2     2 C3   N1
CONECT      N1     3 N2   C4   C2
CONECT      C4     4 N1   H3   H4   H5
CONECT      C2     3 C1   N1   C5
CONECT      C5     3 C2   C10  C6
CONECT      C10    3 C5   C9   H6
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H9
CONECT      C6     3 C5   C7   H10
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
END   
HET    1FF             25
HETNAM     1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
FORMUL      1FF    C11 H10 N2 O2

RESIDUE   1FG     49
CONECT      O2     1 C15
CONECT      C15    3 O2   N3   C16
CONECT      N3     2 C15  C14
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  N4
CONECT      C20    3 C21  C19  H1
CONECT      C19    3 C20  C18  H2
CONECT      C18    3 C19  C17  H3
CONECT      C17    3 C16  C18  H4
CONECT      N4     3 C21  C14  H5
CONECT      C14    3 N3   N4   C13
CONECT      C13    4 C14  N1   H6   H7
CONECT      N1     3 C13  C1   C2
CONECT      C1     4 N1   H9   H10  H11
CONECT      C2     4 N1   C3   H12  H13
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C12  C4
CONECT      C12    3 N2   C11  C7
CONECT      C11    3 C12  C10  H14
CONECT      C10    3 C11  C9   H15
CONECT      C9     3 C10  C8   H16
CONECT      C8     3 C9   C7   H17
CONECT      C7     3 C12  C8   C6
CONECT      C6     4 C7   C5   H18  H19
CONECT      C5     4 C6   C4   H20  H21
CONECT      C4     4 N2   C5   H22  H23
CONECT      H1     1 C20
CONECT      H2     1 C19
CONECT      H3     1 C18
CONECT      H4     1 C17
CONECT      H5     1 N4
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C8
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C4
CONECT      H23    1 C4
END   
HET    1FG             49
HETNAM     1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methy
HETNAM   2 1FG l)amino}methyl)quinazolin-4(1H)-one
FORMUL      1FG    C21 H22 N4 O2

RESIDUE   1FH     87
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  CG
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    4 C1C  CMC  C3C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    4 C4C  C2C  CAC  H3C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHC  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H3C    1 C3C
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    1FH             87
HETNAM     1FH 12-PHENYLHEME
FORMUL      1FH    C40 H38 Fe1 N4 O4 2+

RESIDUE   1FJ     38
CONECT      C10    3 C03  N11  O19
CONECT      C13    3 C17  C05  H1
CONECT      C17    3 C13  S12  H2
CONECT      C20    3 C24  C16  C25
CONECT      C21    3 C22  C14  H3
CONECT      C22    3 C21  C24  H4
CONECT      C24    3 C20  C22  H5
CONECT      N01    3 C02  C04  C05
CONECT      C02    3 N01  C03  N07
CONECT      C03    3 C10  C02  S08
CONECT      C04    3 N01  S08  S15
CONECT      C05    3 C13  N01  C06
CONECT      C06    3 C05  C09  S12
CONECT      N07    2 C02  C09
CONECT      S08    3 C03  C04  H13
CONECT      C09    3 C06  N07  O18
CONECT      N11    3 C10  C14  H6
CONECT      S12    2 C17  C06
CONECT      C14    3 C21  N11  C16
CONECT      S15    1 C04
CONECT      C16    3 C20  C14  C23
CONECT      O18    1 C09
CONECT      O19    1 C10
CONECT      C23    4 C16  H7   H8   H9
CONECT      C25    4 C20  H10  H11  H12
CONECT      H1     1 C13
CONECT      H2     1 C17
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 N11
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C25
CONECT      H13    1 S08
END   
HET    1FJ             38
HETNAM     1FJ N-(2,3-dimethylphenyl)-5-oxo-1-thioxo-1,5-dihydro-2lamb
HETNAM   2 1FJ da~4~-[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidine-3-car
HETNAM   3 1FJ boxamide
FORMUL      1FJ    C17 H13 N3 O2 S3

RESIDUE   1FK     31
CONECT      O      1 C1
CONECT      C1     3 O    C    C2
CONECT      C      4 C1   H1   H2   H3
CONECT      C2     3 C1   N3   C3
CONECT      N3     3 C2   C13  C9
CONECT      C13    3 N3   C12  H4
CONECT      C12    3 C13  C11  H5
CONECT      C11    3 C12  N2   C10
CONECT      N2     3 C11  H6   H7
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 N3   C10  C4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C2   C4   H9
CONECT      C5     3 C4   N1   N
CONECT      N1     2 C5   C8
CONECT      C8     3 N1   C7   H10
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C7   N    H12
CONECT      N      2 C5   C6
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 N2
CONECT      H7     1 N2
CONECT      H8     1 C10
CONECT      H9     1 C3
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 C6
END   
HET    1FK             31
HETNAM     1FK 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone
FORMUL      1FK    C14 H12 N4 O1

RESIDUE   1FL     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAK  HAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAL    1 OAL
END   
HET    1FL             26
HETSYN     1FL Diflunisal
HETNAM     1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID
FORMUL      1FL    C13 H8 F2 O3

RESIDUE   1FM     48
CONECT      C2     3 C3   C11  C26
CONECT      C3     3 C2   C14  C23
CONECT      C11    3 C2   C16  O46
CONECT      C14    3 C3   C15  H14
CONECT      C15    3 C14  C16  O48
CONECT      O15    2 C26  C31
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C23  C34  H17
CONECT      C18    4 C31  C42  H18 H18A
CONECT      C23    3 C3   C17  H23
CONECT      C24    4 C34  C39  O42  H24
CONECT      C26    3 C2   O15  O38
CONECT      C31    4 O15  C18  C62  H31
CONECT      C34    4 C17  C24  H34 H34A
CONECT      O38    1 C26
CONECT      C39    4 C24  C40  O44  H39
CONECT      C40    3 C39  O40  C41
CONECT      O40    1 C40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C18  C41  H42
CONECT      O42    2 C24 HO42
CONECT      O44    2 C39 HO44
CONECT      O46    2 C11 HO46
CONECT      O48    2 C15  C59
CONECT      C59    4 O48  H59 H59A H59B
CONECT      C62    4 C31  H62 H62A H62B
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT     HO44    1 O44
CONECT     HO46    1 O46
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
END   
HET    1FM             48
HETSYN     1FM (5Z)-7-Oxozeaenol
HETNAM     1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl
HETNAM   2 1FM -3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8
HETNAM   3 1FM H)-dione
FORMUL      1FM    C19 H22 O7

RESIDUE   1FN     50
CONECT      C13    3 C12  C8   F14
CONECT      C18    3 C17  C20  C24
CONECT      C17    3 C18  N15  O19
CONECT      C20    3 C18  N21  O25
CONECT      C22    3 C23  N21  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      C11    3 C12  C10  N15
CONECT      C12    3 C13  C11  H12
CONECT      C34    3 C33  C26  H34
CONECT      C27    3 C1   C28  H27
CONECT      C33    3 C34  C32  H33
CONECT      C1     3 C27  C2   C6
CONECT      C2     3 C1   N3   N29
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 C13  O7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      F14    1 C13
CONECT      N15    3 C17  C11 HN15
CONECT      O19    1 C17
CONECT      N21    3 C20  C22  C26
CONECT      O25    1 C20
CONECT      C26    3 C34  N21  C30
CONECT      C28    3 C27  N29  H28
CONECT      N29    3 C2   C28 HN29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  F35
CONECT      F35    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H12    1 C12
CONECT      H34    1 C34
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT      H28    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    1FN             50
HETNAM     1FN 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyri
HETNAM   2 1FN din-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxa
HETNAM   3 1FN mide
FORMUL      1FN    C25 H16 F2 N4 O3

RESIDUE   1FO     36
CONECT      OAA    1 CAQ
CONECT      OAB    1 CAR
CONECT      OAC    1 CAT
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 CAS  H12
CONECT      FAF    1 CAU
CONECT      CAG    3 CAH  CAQ  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      CAI    3 CAQ  CAS  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAU  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 NAP  CAX  HAM
CONECT      CAN    3 CAU  CAW  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      NAP    3 CAM  CAV HNAP
CONECT      CAQ    3 OAA  CAG  CAI
CONECT      CAR    3 OAB  OAD  CAS
CONECT      CAS    3 OAE  CAI  CAR
CONECT      CAT    3 OAC  CAW  CAX
CONECT      CAU    3 FAF  CAK  CAN
CONECT      CAV    3 CAH  CAO  NAP
CONECT      CAW    3 CAL  CAN  CAT
CONECT      CAX    3 CAM  CAO  CAT
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      H12    1 OAE
END   
HET    1FO             36
HETNAM     1FO 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxoh
HETNAM   2 1FO exa-2,5-dienoic acid
FORMUL      1FO    C17 H12 F1 N1 O5

RESIDUE   1FP     18
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAH  HAB
CONECT      CAC    4 CAE  NAG  HAC HACA
CONECT      CAD    4 CAF  NAG  HAD HADA
CONECT      CAE    4 CAC  NAH  HAE HAEA
CONECT      CAF    4 CAD  NAH  HAF HAFA
CONECT      NAG    3 CAC  CAD HNAG
CONECT      NAH    3 CAB  CAE  CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
END   
HET    1FP             18
HETNAM     1FP piperazine-1-carbaldehyde
FORMUL      1FP    C5 H10 N2 O1

RESIDUE   1FQ     36
CONECT      OAA    1 CAQ
CONECT      OAB    2 CAR HOAB
CONECT      OAC    1 CAT
CONECT      OAD    1 CAR
CONECT      OAE    2 CAS  H12
CONECT      FAF    1 CAU
CONECT      CAG    3 CAH  CAQ  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      CAI    3 CAQ  CAS  HAI
CONECT      CAJ    3 CAL  CAU  HAJ
CONECT      CAK    3 CAM  CAU  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAN    3 NAP  CAX  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      NAP    3 CAN  CAV HNAP
CONECT      CAQ    3 OAA  CAG  CAI
CONECT      CAR    3 OAB  OAD  CAS
CONECT      CAS    3 OAE  CAI  CAR
CONECT      CAT    3 OAC  CAW  CAX
CONECT      CAU    3 FAF  CAJ  CAK
CONECT      CAV    3 CAH  CAO  NAP
CONECT      CAW    3 CAL  CAM  CAT
CONECT      CAX    3 CAN  CAO  CAT
CONECT     HOAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      H12    1 OAE
END   
HET    1FQ             36
HETNAM     1FQ (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydrox
HETNAM   2 1FQ y-4-oxohexa-2,5-dienoic acid
FORMUL      1FQ    C17 H12 F1 N1 O5

RESIDUE   1FR     51
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  N7   C29  H22
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C15    3 C14  C10  H15
CONECT      C12    3 C13  C11  CL
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C17  C15  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     3 C10  C4   N9
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C6   O21
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   N7
CONECT      CL     1 C12
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  O20  H19 H19A
CONECT      O20    2 C19 HO20
CONECT      O21    2 C5   N9
CONECT      N9     2 C8   O21
CONECT      N1     2 C6   C2
CONECT      N7     3 C22  C2   HN7
CONECT      C29    4 C22  H29 H29A H29B
CONECT      C25    3 C26  C24  H25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO20    1 O20
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H25    1 C25
END   
HET    1FR             51
HETSYN     1FR 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]
HETSYN   2 1FR pyridin-3-yl]-phenyl}-propan-1-ol
HETNAM     1FR 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5
HETNAM   2 1FR ,4-c]pyridin-3-yl)phenyl]propan-1-ol
FORMUL      1FR    C23 H22 Cl1 N3 O2

RESIDUE   1FT     50
CONECT      OAH    2 PBA  H1
CONECT      PBA    4 OAH  OAI  OAJ  O6
CONECT      OAI    1 PBA
CONECT      OAJ    2 PBA  H2
CONECT      O6     2 PBA  C6
CONECT      C6     4 O6   C5   H3   H4
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H6
CONECT      O4     2 C4   H7
CONECT      C3     4 C4   O3   C2   H8
CONECT      O3     2 C3   H9
CONECT      C2     4 C3   O2   C1   H10
CONECT      O2     2 C2   H11
CONECT      C1     4 O5   C2   SAP  H12
CONECT      SAP    2 C1   CAZ
CONECT      CAZ    4 SAP  CAX  CAR  H13
CONECT      CAX    4 CAZ  OAG  CAT  H14
CONECT      OAG    2 CAX  H15
CONECT      CAT    4 CAX  OAC  CAQ  H16
CONECT      OAC    2 CAT  H17
CONECT      CAQ    4 CAT  OAB  OAN  H18
CONECT      OAB    2 CAQ  H19
CONECT      OAN    2 CAQ  CAR
CONECT      CAR    4 CAZ  OAN  CAK  H20
CONECT      CAK    4 CAR  OAA  H21  H22
CONECT      OAA    2 CAK  H23
CONECT      H1     1 OAH
CONECT      H2     1 OAJ
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 C2
CONECT      H11    1 O2
CONECT      H12    1 C1
CONECT      H13    1 CAZ
CONECT      H14    1 CAX
CONECT      H15    1 OAG
CONECT      H16    1 CAT
CONECT      H17    1 OAC
CONECT      H18    1 CAQ
CONECT      H19    1 OAB
CONECT      H20    1 CAR
CONECT      H21    1 CAK
CONECT      H22    1 CAK
CONECT      H23    1 OAA
END   
HET    1FT             50
HETSYN     1FT thiocellobiose-6P
HETNAM     1FT 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-
HETNAM   2 1FT glucopyranose
FORMUL      1FT    C12 H23 O13 P1 S1

RESIDUE   1FV     70
CONECT      CAM    4 CAH  CBF  H1   H2
CONECT      CAH    4 CAM  CAN  H3   H4
CONECT      CAN    4 CAH  CBF  H5   H6
CONECT      CBF    4 CAM  CAN  CAZ  H7
CONECT      CAZ    3 CBF  OAA  NAV
CONECT      OAA    1 CAZ
CONECT      NAV    3 CAZ  CAI  H8
CONECT      CAI    4 NAV  CAG  H9   H10
CONECT      CAG    4 CAI  CAJ  H11  H12
CONECT      CAJ    4 CAG  NAW  H13  H14
CONECT      NAW    3 CAJ  C4   H15
CONECT      C4     3 NAW  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CBG  C6
CONECT      CBG    4 C5   CAO  CAP  H16
CONECT      CAO    4 CBG  CAP  H17  H18
CONECT      CAP    4 CBG  CAO  H19  H20
CONECT      C6     3 C5   N1   H21
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAX
CONECT      NAX    3 C2   CBB  H22
CONECT      CBB    3 NAX  CAF  CAD
CONECT      CAF    3 CBB  CBA  H23
CONECT      CAD    3 CBB  CAB  H24
CONECT      CAB    3 CAD  CAC  H25
CONECT      CAC    3 CAB  CBA  H26
CONECT      CBA    3 CAF  CAC  CAS
CONECT      CAS    4 CBA  NBH  H27  H28
CONECT      NBH    3 CAS  CAQ  CAR
CONECT      CAQ    4 NBH  CAK  H30  H31
CONECT      CAK    4 CAQ  OAY  H32  H33
CONECT      OAY    2 CAK  CAL
CONECT      CAL    4 OAY  CAR  H34  H35
CONECT      CAR    4 NBH  CAL  H36  H37
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAN
CONECT      H6     1 CAN
CONECT      H7     1 CBF
CONECT      H8     1 NAV
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 NAW
CONECT      H16    1 CBG
CONECT      H17    1 CAO
CONECT      H18    1 CAO
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 C6
CONECT      H22    1 NAX
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAB
CONECT      H26    1 CAC
CONECT      H27    1 CAS
CONECT      H28    1 CAS
CONECT      H30    1 CAQ
CONECT      H31    1 CAQ
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAL
CONECT      H35    1 CAL
CONECT      H36    1 CAR
CONECT      H37    1 CAR
END   
HET    1FV             70
HETSYN     1FV MRT67307
HETNAM     1FV N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl
HETNAM   2 1FV ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami
HETNAM   3 1FV de
FORMUL      1FV    C26 H36 N6 O2

RESIDUE   1FW     49
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N8
CONECT      C27    3 C25  C28  C5
CONECT      C28    3 C27  C2   H1
CONECT      C5     3 C27  N6   C4
CONECT      N6     2 C5   C7
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C28  C3   F1
CONECT      F1     1 C2
CONECT      N8     3 C25  C7   C9
CONECT      C7     3 N6   N8   H4
CONECT      C9     4 N8   C17  C10  H5
CONECT      C17    3 C9   N19  O18
CONECT      N19    3 C17  C20  H6
CONECT      C20    3 N19  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H7
CONECT      C23    3 C22  S24  H8
CONECT      S24    2 C20  C23
CONECT      O18    1 C17
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    4 C12  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C11  C15  H20  H21
CONECT      H1     1 C28
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 N19
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
END   
HET    1FW             49
HETNAM     1FW (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)
HETNAM   2 1FW -N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FW    C20 H21 F1 N4 O2 S1

RESIDUE   1FX     50
CONECT      O28    1 C27
CONECT      C27    3 O28  C29  N10
CONECT      C29    3 C27  C30  C5
CONECT      C30    3 C29  C2   H1
CONECT      C5     3 C29  N6   C4
CONECT      N6     3 C5   C8   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C30  C3   F1
CONECT      F1     1 C2
CONECT      N10    3 C27  C8   C11
CONECT      C8     3 N6   N10  O9
CONECT      O9     1 C8
CONECT      C11    4 N10  C19  C12  H5
CONECT      C19    3 C11  N21  O20
CONECT      N21    3 C19  C22  H6
CONECT      C22    3 N21  N23  S26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H7
CONECT      C25    3 C24  S26  H8
CONECT      S26    2 C22  C25
CONECT      O20    1 C19
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C12  C14  C18  H11
CONECT      C14    4 C13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    4 C16  C18  H18  H19
CONECT      C18    4 C13  C17  H20  H21
CONECT      H1     1 C30
CONECT      H2     1 N6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C11
CONECT      H6     1 N21
CONECT      H7     1 C24
CONECT      H8     1 C25
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
END   
HET    1FX             50
HETNAM     1FX (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquin
HETNAM   2 1FX azolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FX    C20 H21 F1 N4 O3 S1

RESIDUE   1FY     53
CONECT      O18    1 C17
CONECT      C17    3 O18  N19  C9
CONECT      N19    3 C17  C20  H1
CONECT      C20    3 N19  N21  S24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H2
CONECT      C23    3 C22  S24  H3
CONECT      S24    2 C20  C23
CONECT      C9     4 C17  N8   C10  H4
CONECT      N8     3 C9   C7   C25
CONECT      C7     4 N8   C6   H5   H6
CONECT      C6     4 C7   N5   H7   H8
CONECT      N5     3 C6   S2   C27
CONECT      S2     4 N5   O4   C1   O3
CONECT      O4     1 S2
CONECT      C1     4 S2   H9   H10  H11
CONECT      O3     1 S2
CONECT      C27    4 N5   C25  H12  H13
CONECT      C25    3 N8   C27  O26
CONECT      O26    1 C25
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    4 C10  C12  C16  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C14  C16  H23  H24
CONECT      C16    4 C11  C15  H25  H26
CONECT      H1     1 N19
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C9
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
END   
HET    1FY             53
HETNAM     1FY (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-
HETNAM   2 1FY 1-yl]-N-(1,3-thiazol-2-yl)propanamide
FORMUL      1FY    C17 H26 N4 O4 S2

RESIDUE   1FZ     47
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 C5   N1   H1
CONECT      C5M    4 C5   H2   H3   H4
CONECT      N3     3 C4   C2   H5
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H6
CONECT      C2'    4 C1'  C3'  H7   H8
CONECT      C3'    4 C2'  O3'  C4'  H9
CONECT      O3'    2 C3'  H10
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H11
CONECT      C5'    4 C4'  O5'  H12  H13
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      N3A    3 PA   PB   H15
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H16
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    2 PG   H17
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H18
CONECT      H1     1 C6
CONECT      H2     1 C5M
CONECT      H3     1 C5M
CONECT      H4     1 C5M
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
xxCONECT      H14    1 O2A
CONECT      H15    1 N3A
xxCONECT      H16    1 O1B
xxCONECT      H17    1 O1G
xxCONECT      H18    1 O2G
END   
HET    1FZ             47
HETNAM     1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]
HETNAM   2 1FZ amino}phosphoryl]thymidine
FORMUL      1FZ    C10 H18 N3 O13 P3

RESIDUE   1G0     48
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C4   C7   H2
CONECT      C4     4 C2   C5   H3   H4
CONECT      C5     4 C4   C7   C8   H5
CONECT      C7     4 C2   C5   H6   H7
CONECT      C8     3 C5   N9   N17
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C18
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C11  N13  N14
CONECT      N13    3 C12  H8   H9
CONECT      N14    2 C12  C15
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C15  N17  H11
CONECT      N17    3 C8   C11  C16
CONECT      C18    3 C10  C19  C30
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  O22  C29
CONECT      O22    2 C21  C23
CONECT      C23    3 O22  C24  C28
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  C26  H15
CONECT      C26    3 C25  C27  H16
CONECT      C27    3 C26  C28  H17
CONECT      C28    3 C23  C27  H18
CONECT      C29    3 C21  C30  H19
CONECT      C30    3 C18  C29  H20
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N13
CONECT      H9     1 N13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    1G0             48
HETNAM     1G0 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin
HETNAM   2 1G0 -3-yl]cyclobutanol
FORMUL      1G0    C22 H20 N4 O2

RESIDUE   1G1     95
CONECT      C12    3 O13  C8   N14
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H43
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H45  H46
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H47
CONECT      C1     3 C2   C6   H48
CONECT      C4     3 C3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C1   C5   H51
CONECT      N14    3 C12  C15  H42
CONECT      C15    4 N14  C25  C16  H32
CONECT      C25    3 C15  O26  N27
CONECT      O26    1 C25
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    4 C16  C18  C19  H35
CONECT      C18    4 C17  H39  H40  H41
CONECT      C19    4 C17  H36  H37  H38
CONECT      N27    3 C25  C28  H31
CONECT      C28    4 N27  C33  C29  H21
CONECT      C33    3 C28  O34  N35
CONECT      O34    1 C33
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C29  C31  C32  H24
CONECT      C31    4 C30  H28  H29  H30
CONECT      C32    4 C30  H25  H26  H27
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C33  C36  H20
CONECT      H43    1 C8
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C2
CONECT      H48    1 C1
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      H42    1 N14
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H31    1 N27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
END   
HET    1G1             95
HETNAM     1G1 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound
HETNAM   2 1G1  form
FORMUL      1G1    C33 H49 N7 O5 S1

RESIDUE   1G2     23
CONECT      C12    3 O13  C8   OXT
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H43
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H45  H46
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H47
CONECT      C1     3 C2   C6   H48
CONECT      C4     3 C3   C5   H49
CONECT      C5     3 C4   C6   H50
CONECT      C6     3 C1   C5   H51
CONECT      H43    1 C8
CONECT      H45    1 C7
CONECT      H46    1 C7
CONECT      H47    1 C2
CONECT      H48    1 C1
CONECT      H49    1 C4
CONECT      H50    1 C5
CONECT      H51    1 C6
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    1G2             23
HETNAM     1G2 (2S)-2-azido-3-phenylpropanoic acid
FORMUL      1G2    C9 H9 N3 O2

RESIDUE   1G3     37
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C36  H20  H21
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
CONECT      H21    1 N35
END   
HET    1G3             37
HETNAM     1G3 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-
HETNAM   2 1G3 2-amine
FORMUL      1G3    C12 H20 N2 O2 S1

RESIDUE   1G4     43
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     4 NB   CAA  H11  H12
CONECT      CAA    4 CA   NA   CBA  H13
CONECT      NA     3 CB   CAA  H14
CONECT      CBA    4 CAA  CGA  H15  H16
CONECT      CGA    3 CBA  CD2  CD1
CONECT      CD2    3 CGA  CE2  H17
CONECT      CE2    3 CD2  CZA  H18
CONECT      CZA    3 CE2  OHA  CE1
CONECT      OHA    2 CZA  H19
CONECT      CE1    3 CZA  CD1  H20
CONECT      CD1    3 CGA  CE1  H21
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H11    1 CA
CONECT      H12    1 CA
CONECT      H13    1 CAA
CONECT      H14    1 NA
CONECT      H15    1 CBA
CONECT      H16    1 CBA
CONECT      H17    1 CD2
CONECT      H18    1 CE2
CONECT      H19    1 OHA
CONECT      H20    1 CE1
CONECT      H21    1 CD1
END   
HET    1G4             43
HETNAM     1G4 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
FORMUL      1G4    C18 H20 N2 O3

RESIDUE   1G5     80
CONECT      C1     3 C6   C2   H5
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   O8
CONECT      C7     4 C3   H1   H2   H3
CONECT      C9     3 C4   O32  N10
CONECT      O8     2 C2   H4
CONECT      O32    1 C9
CONECT      N10    3 C9   C11  H8
CONECT      C11    4 N10  C15  C12  H9
CONECT      C15    3 C11  O16  N17
CONECT      O16    1 C15
CONECT      C12    4 C11  C13  C14  H10
CONECT      C13    4 C12  H11  H12  H13
CONECT      C14    4 C12  H14  H15  H16
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C40  H18
CONECT      C19    3 C18  O33  N20
CONECT      O33    1 C19
CONECT      C40    4 C18  O41  H19  H20
CONECT      O41    2 C40  H21
CONECT      O38    1 S36
CONECT      S36    4 O38  O37  C39  C35
CONECT      O37    1 S36
CONECT      C39    4 S36  H28  H29  H30
CONECT      C35    4 S36  C23  H26  H27
CONECT      C23    4 C35  C21  H24  H25
CONECT      C21    4 C23  C22  N20  H23
CONECT      C22    4 C21  C24  H31  H32
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H33
CONECT      C26    3 C25  C27  H34
CONECT      C27    3 C26  C30  C28
CONECT      C30    4 C27  N31  H35  H36
CONECT      N31    3 C30  H37  H38
CONECT      C28    3 C27  C29  H40
CONECT      C29    3 C24  C28  H41
CONECT      N20    3 C19  C21  H22
CONECT      H5     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C5
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 O8
CONECT      H8     1 N10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C40
CONECT      H20    1 C40
CONECT      H21    1 O41
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
CONECT      H26    1 C35
CONECT      H27    1 C35
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H23    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 N31
CONECT      H38    1 N31
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H22    1 N20
END   
HET    1G5             80
HETNAM     1G5 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound f
HETNAM   2 1G5 orm
FORMUL      1G5    C28 H40 N4 O7 S1

RESIDUE   1G6    101
CONECT      C12    3 O13  C8   N14
CONECT      O13    1 C12
CONECT      C8     4 C12  N9   C7   H45
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    1 N10
CONECT      C7     4 C8   C3   H47  H48
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H49
CONECT      C1     3 C2   C6   H53
CONECT      C4     3 C3   C5   H50
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H52
CONECT      C25    3 O26  C15  N27
CONECT      O26    1 C25
CONECT      C15    4 C25  C16  N14  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H35
CONECT      C21    3 C22  C20  H36
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  N24  H37  H38
CONECT      N24    3 C23  H39  H40
CONECT      C19    3 C20  C18  H42
CONECT      C18    3 C17  C19  H43
CONECT      N14    3 C12  C15  H44
CONECT      N27    3 C25  C28  H31
CONECT      C28    4 N27  C33  C29  H21
CONECT      C33    3 C28  O34  N35
CONECT      O34    1 C33
CONECT      C29    4 C28  C30  H22  H23
CONECT      C30    4 C29  C31  C32  H24
CONECT      C31    4 C30  H28  H29  H30
CONECT      C32    4 C30  H25  H26  H27
CONECT      O50    1 S48
CONECT      S48    4 O50  O49  C51  C47
CONECT      O49    1 S48
CONECT      C51    4 S48  H1   H2   H3
CONECT      C47    4 S48  C46  H4   H5
CONECT      C46    4 C47  C36  H6   H7
CONECT      C36    4 C46  C37  N35  H8
CONECT      C37    4 C36  C38  H9   H10
CONECT      C38    3 C37  C43  C39
CONECT      C43    3 C38  C42  H11
CONECT      C42    3 C43  C41  H12
CONECT      C41    3 C42  C44  C40
CONECT      C44    4 C41  N45  H13  H14
CONECT      N45    3 C44  H15  H16
CONECT      C40    3 C41  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      N35    3 C33  C36  H20
CONECT      H45    1 C8
CONECT      H47    1 C7
CONECT      H48    1 C7
CONECT      H49    1 C2
CONECT      H53    1 C1
CONECT      H50    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C6
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C21
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 N24
CONECT      H40    1 N24
CONECT      H42    1 C19
CONECT      H43    1 C18
CONECT      H44    1 N14
CONECT      H31    1 N27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H1     1 C51
CONECT      H2     1 C51
CONECT      H3     1 C51
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C46
CONECT      H7     1 C46
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C43
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 N45
CONECT      H16    1 N45
CONECT      H18    1 C40
CONECT      H19    1 C39
CONECT      H20    1 N35
END   
HET    1G6            101
HETNAM     1G6 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulf
HETNAM   2 1G6 one, bound form
FORMUL      1G6    C37 H50 N8 O5 S1

RESIDUE   1G7     43
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  OH4  CZB
CONECT      OH4    2 CE4  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD1  CD2
CONECT      CD1    3 CGA  CE1  H14
CONECT      CE1    3 CD1  CZA  H15
CONECT      CZA    3 CE1  OHA  CE2
CONECT      OHA    2 CZA  H16
CONECT      CE2    3 CZA  CD2  H17
CONECT      CD2    3 CGA  CE2  H18
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 OH4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CD1
CONECT      H15    1 CE1
CONECT      H16    1 OHA
CONECT      H17    1 CE2
CONECT      H18    1 CD2
END   
HET    1G7             43
HETNAM     1G7 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)pipe
HETNAM   2 1G7 razine-2,5-dione
FORMUL      1G7    C18 H18 N2 O5

RESIDUE   1G8     28
CONECT      C25    3 O26  C15  OXT
CONECT      O26    1 C25
CONECT      C15    4 C25  C16  N14  H32
CONECT      C16    4 C15  C17  H33  H34
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H35
CONECT      C21    3 C22  C20  H36
CONECT      C20    3 C21  C23  C19
CONECT      C23    4 C20  N24  H37  H38
CONECT      N24    3 C23  H39  H40
CONECT      C19    3 C20  C18  H42
CONECT      C18    3 C17  C19  H43
CONECT      N14    3 C15  H44  H2
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C16
CONECT      H35    1 C22
CONECT      H36    1 C21
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 N24
CONECT      H40    1 N24
CONECT      H42    1 C19
CONECT      H43    1 C18
CONECT      H44    1 N14
CONECT      OXT    2 C25  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N14
END   
HET    1G8             28
HETNAM     1G8 4-(aminomethyl)-D-phenylalanine
FORMUL      1G8    C10 H14 N2 O2

RESIDUE   1G9     31
CONECT      OB     1 CB
CONECT      CB     3 OB   NA   CAB
CONECT      NA     3 CB   CAA  H1
CONECT      CAA    4 NA   CBA  CA   H2
CONECT      CBA    4 CAA  H3   H4   H5
CONECT      CAB    4 CB   NB   CBB  H6
CONECT      NB     3 CAB  CA   H7
CONECT      CA     3 CAA  NB   OA
CONECT      OA     1 CA
CONECT      CBB    4 CAB  CGB  H8   H9
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H10
CONECT      CE4    3 CD4  CZB  H11
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H12
CONECT      CE3    3 CZB  CD3  H13
CONECT      CD3    3 CGB  CE3  H14
CONECT      H1     1 NA
CONECT      H2     1 CAA
CONECT      H3     1 CBA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 CAB
CONECT      H7     1 NB
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CD4
CONECT      H11    1 CE4
CONECT      H12    1 OHB
CONECT      H13    1 CE3
CONECT      H14    1 CD3
END   
HET    1G9             31
HETNAM     1G9 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dion
HETNAM   2 1G9 e
FORMUL      1G9    C12 H14 N2 O3

RESIDUE   1GA     38
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C04  H5
CONECT      C04    4 C03  C05  H7   H8
CONECT      C05    3 C04  C06  C17
CONECT      C06    3 C05  C07  H9
CONECT      C07    3 C06  C08  H10
CONECT      C08    3 C07  N09  C16
CONECT      N09    3 C08  C10  H11
CONECT      C10    4 N09  C11  H12  H13
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H15
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C02  C13  H19  H20
CONECT      C15    4 C11  H21  H22  H23
CONECT      C16    3 C08  C17  H24
CONECT      C17    3 C05  C16  H25
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H5     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 N09
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H15    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C17
END   
HET    1GA             38
HETSYN     1GA (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13)
HETSYN   2 1GA ,4,8,11,14-pentaene
HETNAM     1GA Geraniline
FORMUL      1GA    C16 H21 N1

RESIDUE   1GB     45
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   H1
CONECT      CBB    4 CAB  CGB  H2   H3
CONECT      CGB    3 CBB  CD4  CD3
CONECT      CD4    3 CGB  CE4  H4
CONECT      CE4    3 CD4  CZB  H5
CONECT      CZB    3 CE4  OHB  CE3
CONECT      OHB    2 CZB  H6
CONECT      CE3    3 CZB  CD3  H7
CONECT      CD3    3 CGB  CE3  H8
CONECT      NB     3 CAB  CA   H9
CONECT      CA     3 NB   OA   CAA
CONECT      OA     1 CA
CONECT      NA     3 CB   CAA  H10
CONECT      CAA    4 CA   NA   CBA  H11
CONECT      CBA    4 CAA  CGA  H12  H13
CONECT      CGA    3 CBA  CD2  CD1
CONECT      CD2    3 CGA  CE2  CE1
CONECT      CE2    3 CD2  CZ3  H14
CONECT      CZ3    3 CE2  CH2  H15
CONECT      CH2    3 CZ3  CZ2  H16
CONECT      CZ2    3 CH2  CE1  H17
CONECT      CE1    3 CD2  CZ2  NE1
CONECT      NE1    3 CE1  CD1  H18
CONECT      CD1    3 CGA  NE1  H19
CONECT      H1     1 CAB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 CD4
CONECT      H5     1 CE4
CONECT      H6     1 OHB
CONECT      H7     1 CE3
CONECT      H8     1 CD3
CONECT      H9     1 NB
CONECT      H10    1 NA
CONECT      H11    1 CAA
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CE2
CONECT      H15    1 CZ3
CONECT      H16    1 CH2
CONECT      H17    1 CZ2
CONECT      H18    1 NE1
CONECT      H19    1 CD1
END   
HET    1GB             45
HETNAM     1GB (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)pipe
HETNAM   2 1GB razine-2,5-dione
FORMUL      1GB    C20 H19 N3 O3

RESIDUE   1GC     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    1GC             49
HETNAM     1GC 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)ph
HETNAM   2 1GC osphoryl]methyl}phosphoryl]guanosine
FORMUL      1GC    C11 H18 N5 O12 P3

RESIDUE   1GE     65
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C1   C5   H3
CONECT      C10    3 C1   N11  N12
CONECT      N11    2 C10  H4
CONECT      N12    3 C10  H5   H6
CONECT      N13    3 C4   C14  H7
CONECT      C14    4 N13  C15  C32  H8
CONECT      C15    4 C14  C16  C17  H9
CONECT      C16    4 C5   C15  C19  H10
CONECT      C17    4 C15  C18  H11  H12
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C16  C18  C27
CONECT      C24    3 C18  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C19  C26  H16
CONECT      C32    3 C14  C34  C38
CONECT      C34    3 C32  C35  C41
CONECT      C35    3 C34  C36  H17
CONECT      C36    3 C35  C37  O59
CONECT      C37    3 C36  C38  O54
CONECT      C38    3 C32  C37  H18
CONECT      C41    3 C34  C42  C46
CONECT      C42    3 C41  C43  H19
CONECT      C43    3 C42  C44  H20
CONECT      C44    3 C43  C45  C51
CONECT      C45    3 C44  C46  H21
CONECT      C46    3 C41  C45  H22
CONECT      C51    3 C44  O52  O53
CONECT      O52    2 C51  H23
CONECT      O53    1 C51
CONECT      O54    2 C37  C55
CONECT      C55    4 O54  H24  H25  H26
CONECT      O59    2 C36  H27
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N11
CONECT      H5     1 N12
CONECT      H6     1 N12
CONECT      H7     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C35
CONECT      H18    1 C38
CONECT      H19    1 C42
CONECT      H20    1 C43
CONECT      H21    1 C45
CONECT      H22    1 C46
CONECT      H23    1 O52
CONECT      H24    1 C55
CONECT      H25    1 C55
CONECT      H26    1 C55
CONECT      H27    1 O59
END   
HET    1GE             65
HETNAM     1GE 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro
HETNAM   2 1GE -5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybi
HETNAM   3 1GE phenyl-4-carboxylic acid
FORMUL      1GE    C31 H27 N3 O4

RESIDUE   1GG     64
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      CL4    1 C42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C1   N12  N13
CONECT      N12    2 C11 HN12
CONECT      N13    3 C11 HN13 HN1A
CONECT      C14    4 C4   N15  H14 H14A
CONECT      N15    3 C14  C18 HN15
CONECT      C18    3 N15  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  N24  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C28  C29
CONECT      C23    3 C22  N24  C42
CONECT      N24    3 C20  C23  C45
CONECT      C28    4 C22  C30  H28  H27
CONECT      C29    4 C22  C36  H29 H281
CONECT      C30    4 C28  H30 H30A H291
CONECT      C36    4 C29  H36 H36A H301
CONECT      C42    3 CL4  C23  N43
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  N48
CONECT      C45    3 N24  C44  O46
CONECT      O46    1 C45
CONECT      N48    3 C44  C49  H31
CONECT      C49    4 N48  C50  C52  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C49  C51  H52 H52A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN12    1 N12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H27    1 C28
CONECT     H281    1 C29
CONECT     H291    1 C30
CONECT     H301    1 C36
CONECT      H31    1 N48
END   
HET    1GG             64
HETNAM     1GG (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylam
HETNAM   2 1GG ino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]
HETNAM   3 1GG pyrazine-6-carboxamide
FORMUL      1GG    C24 H31 Cl1 N6 O2

RESIDUE   1GH     52
CONECT      O2     1 C13
CONECT      C13    3 O2   N1   N3
CONECT      N1     3 C13  C6   C5
CONECT      C6     4 N1   C8   C7   H6
CONECT      C8     3 C6   N2   C9
CONECT      N2     2 C8   C12
CONECT      C12    3 N2   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C7     4 C6  H71C H72C H73C
CONECT      N3     3 C13  C14  H3
CONECT      C14    3 N3   C5   C15
CONECT      C5     3 N1   C14  C4
CONECT      C15    3 C14  N4   H15
CONECT      N4     2 C15  C16
CONECT      C16    3 N4   C4   C17
CONECT      C4     3 C5   C16  C3
CONECT      C3     3 C4   C2   HA
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C2   C19
CONECT      C2     3 C3   C18  O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1  H11C H12C H13C
CONECT      C19    3 C18  C22  C20
CONECT      C22    3 C19  C23  O3
CONECT      C23    4 C22 H231 H232 H233
CONECT      O3     2 C22  N5
CONECT      N5     2 O3   C20
CONECT      C20    3 C19  N5   C21
CONECT      C21    4 C20 H211 H212 H213
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HA     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    1GH             52
HETNAM     1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(P
HETNAM   2 1GH YRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ON
HETNAM   3 1GH E
FORMUL      1GH    C23 H21 N5 O3

RESIDUE   1GJ     43
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C28
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  C26
CONECT      C06    3 C05  C07  N18
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  H6
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C16    3 C07  C11  N17
CONECT      N17    2 C16  N18
CONECT      N18    3 C06  N17  C19
CONECT      C19    4 N18  C20  H7   H8
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C20  C24  H13
CONECT      C26    3 C05  O27  C28
CONECT      O27    2 C26  H14
CONECT      C28    3 C02  C26  H15
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 O27
CONECT      H15    1 C28
END   
HET    1GJ             43
HETNAM     1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene
HETNAM   2 1GJ -1,3-diol
FORMUL      1GJ    C21 H15 F3 N2 O2

RESIDUE   1GK     39
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  C15
CONECT      C14    3 C10  C13  H14
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  O23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O23  H22
CONECT      O23    2 C19  C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN12    1 N12
END   
HET    1GK             39
HETNAM     1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-py
HETNAM   2 1GK rrole-2-carboxamide
FORMUL      1GK    C18 H16 N2 O3

RESIDUE   1GL     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4  HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    1GL             25
HETNAM     1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      1GL    C7 H14 O4

RESIDUE   1GM     36
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  N01  H4   H5
CONECT      N01    3 C02  N02  C10
CONECT      N02    2 N01  C03
CONECT      C03    3 N02  C04  C09
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  F01  F02  F03
CONECT      F01    1 C05
CONECT      F02    1 C05
CONECT      F03    1 C05
CONECT      C06    3 C04  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C03  C08  C10
CONECT      C10    3 N01  C09  C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  O01  C15
CONECT      O01    2 C14  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  O02
CONECT      O02    2 C16  H13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 O01
CONECT      H12    1 C15
CONECT      H13    1 O02
END   
HET    1GM             36
HETNAM     1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-
HETNAM   2 1GM 1,3-diol
FORMUL      1GM    C16 H13 F3 N2 O2

RESIDUE   1GN     25
CONECT      C2     4 C3   C1   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O5     2 C1   C5
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    1GN             25
HETNAM     1GN 2-DEOXY-2-AMINOGALACTOSE
FORMUL      1GN    C6 H13 N1 O5

RESIDUE   1GO     26
CONECT      C10    3 N09  O11  C12
CONECT      C13    3 C12  C14  S17
CONECT      C15    3 C14  C16  H1
CONECT      N01    3 S02  H2   H3
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  N06  S18
CONECT      N06    2 C05  N07
CONECT      N07    2 N06  C08
CONECT      C08    3 N07  N09  S18
CONECT      N09    3 C10  C08  H4
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  H5   H6
CONECT      C14    3 C13  C15  H7
CONECT      C16    3 C15  S17  H8
CONECT      S17    2 C13  C16
CONECT      S18    2 C05  C08
CONECT      H1     1 C15
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 N09
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
END   
HET    1GO             26
HETNAM     1GO N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)
HETNAM   2 1GO acetamide
FORMUL      1GO    C8 H8 N4 O3 S3

RESIDUE   1GP     19
CONECT      C3     4 C2   O2   H31  H32
CONECT      O3     2 C2   HO3
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   O1P  H11  H12
CONECT      O1P    2 C1   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P   HO4P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO3P    1 O3P
xxCONECT     HO4P    1 O4P
END   
HET    1GP             19
HETNAM     1GP SN-GLYCEROL-1-PHOSPHATE
FORMUL      1GP    C3 H9 O6 P1

RESIDUE   1GQ     42
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C11  C14  H2
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C21  C19  C25
CONECT      C21    4 C20  F22  F23  F24
CONECT      C01    4 C02  H4   H5   H6
CONECT      C02    4 C01  C03  H7   H8
CONECT      C03    4 C02  C04  H9   H10
CONECT      C04    4 C03  N05  H11  H12
CONECT      N05    3 C04  N06  C25
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C10  C08  H13
CONECT      C11    3 C10  C13  O12
CONECT      O12    2 C11  H14
CONECT      C14    3 C13  C08  O15
CONECT      O15    2 C14  H15
CONECT      C16    3 C17  C07  C25
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C25    3 C20  N05  C16
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C09
CONECT      H14    1 O12
CONECT      H15    1 O15
CONECT      H16    1 C18
CONECT      H17    1 C19
END   
HET    1GQ             42
HETNAM     1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-
HETNAM   2 1GQ 1,3-diol
FORMUL      1GQ    C18 H17 F3 N2 O2

RESIDUE   1GR     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  N01  H8   H9
CONECT      N01    3 C04  N02  C05
CONECT      N02    2 N01  C12
CONECT      C05    3 N01  C06  C11
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT      C08    3 C06  C09  H10
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C05  C10  C12
CONECT      C12    3 N02  C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  O01  C17
CONECT      O01    2 C16  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  O02
CONECT      O02    2 C18  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 O01
CONECT      H16    1 C17
CONECT      H17    1 O02
END   
HET    1GR             42
HETNAM     1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-
HETNAM   2 1GR yl]benzene-1,3-diol
FORMUL      1GR    C18 H17 F3 N2 O2

RESIDUE   1GS     42
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  H4
CONECT      C03    4 C02  H5   H6   H7
CONECT      C04    4 C02  N01  H8   H9
CONECT      N01    3 C04  N02  C12
CONECT      N02    2 N01  C05
CONECT      C05    3 N02  C06  C11
CONECT      C06    3 C05  C07  C08
CONECT      C07    4 C06  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT      C08    3 C06  C09  H10
CONECT      C09    3 C08  C10  H11
CONECT      C10    3 C09  C11  H12
CONECT      C11    3 C05  C10  C12
CONECT      C12    3 N01  C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  O01  C17
CONECT      O01    2 C16  H15
CONECT      C17    3 C16  C18  H16
CONECT      C18    3 C13  C17  O02
CONECT      O02    2 C18  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C08
CONECT      H11    1 C09
CONECT      H12    1 C10
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 O01
CONECT      H16    1 C17
CONECT      H17    1 O02
END   
HET    1GS             42
HETNAM     1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-
HETNAM   2 1GS yl]benzene-1,3-diol
FORMUL      1GS    C18 H17 F3 N2 O2

RESIDUE   1GT     40
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H4
CONECT      C03    4 C02  C04  H5   H3
CONECT      C04    4 C03  N05  H6   H7
CONECT      N05    3 C04  N06  C25
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C08  C10  H8
CONECT      C10    3 C09  C11  H9
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H10
CONECT      C13    3 C11  C14  H11
CONECT      C14    3 C08  C13  O15
CONECT      O15    2 C14  H12
CONECT      C16    3 C07  C17  C25
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C20  F22  F23  F24
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C25    3 N05  C16  C20
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C03
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C09
CONECT      H9     1 C10
CONECT      H10    1 O12
CONECT      H11    1 C13
CONECT      H12    1 O15
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H3     1 C03
END   
HET    1GT             40
HETNAM     1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-y
HETNAM   2 1GT l]benzene-1,3-diol
FORMUL      1GT    C18 H15 F3 N2 O2

RESIDUE   1GU     40
CONECT      C01    3 C02  H1   H2
CONECT      C02    3 C01  C03  H4
CONECT      C03    4 C02  C04  H6   H7
CONECT      C04    4 C03  N05  H8   H9
CONECT      N05    3 C04  N06  C17
CONECT      N06    2 N05  C07
CONECT      C07    3 N06  C08  C16
CONECT      C08    3 C07  C09  C13
CONECT      C09    4 C08  F10  F11  F12
CONECT      F10    1 C09
CONECT      F11    1 C09
CONECT      F12    1 C09
CONECT      C13    3 C08  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C07  C15  C17
CONECT      C17    3 N05  C16  C18
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21  H15
CONECT      C23    3 C21  C24  H16
CONECT      C24    3 C18  C23  O25
CONECT      O25    2 C24  H17
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H4     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 O22
CONECT      H16    1 C23
CONECT      H17    1 O25
END   
HET    1GU             40
HETNAM     1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-y
HETNAM   2 1GU l]benzene-1,3-diol
FORMUL      1GU    C18 H15 F3 N2 O2

RESIDUE   1GV     37
CONECT      C01    3 C02  C06  O02
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  C18
CONECT      C06    3 C01  C05  H3
CONECT      C07    3 C04  S01  C10
CONECT      S01    2 C07  C08
CONECT      C08    3 S01  C09  C11
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C07  C09  H5
CONECT      C11    3 C08  C12  C16
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  O01
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  C17
CONECT      O01    2 C14  H9
CONECT      O02    2 C01  H10
CONECT      C17    4 C16  H11  H12  H13
CONECT      C18    4 C05  H14  H15  H16
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C06
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 O01
CONECT      H10    1 O02
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    1GV             37
HETNAM     1GV 4,4'-thiene-2,5-diylbis(3-methylphenol)
FORMUL      1GV    C18 H16 O2 S1

RESIDUE   1GW     69
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CBF
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C6'    4 C5'  O6'  H6'  H22
CONECT      O6'    2 C6'  H23
CONECT      OAB    1 CBA
CONECT      CAP    3 CAQ  CBE  HAP
CONECT      CAQ    3 CAP  CBF  HAQ
CONECT      SAZ    2 CBE  CBF
CONECT      CBA    3 OAB  CBE  HBA
CONECT      CBE    3 CAP  SAZ  CBA
CONECT      CBF    3 C5   CAQ  SAZ
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H6'    1 C6'
CONECT      H22    1 C6'
CONECT      H23    1 O6'
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBA    1 CBA
END   
HET    1GW             69
HETNAM     1GW 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-G
HETNAM   2 1GW ALACTOSE
FORMUL      1GW    C20 H26 N2 O18 P2 S1

RESIDUE   1GZ     94
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 SBK  H2   H3   H4
CONECT      SBK    2 CAA  CAQ
CONECT      CAQ    3 SBK  CAR  H5
CONECT      CAR    3 CAQ  CBM  H7
CONECT      CBM    3 CAR  OAE  SBL
CONECT      OAE    1 CBM
CONECT      SBL    2 CBM  CAV
CONECT      CAV    4 SBL  CAT  H9   H10
CONECT      CAT    4 CAV  NBC  H11  H12
CONECT      NBC    3 CAT  CBN  H13
CONECT      CBN    3 NBC  OAF  CAW
CONECT      OAF    1 CBN
CONECT      CAW    4 CBN  CAU  H14  H15
CONECT      CAU    4 CAW  NBD  H16  H17
CONECT      NBD    3 CAU  CBO  H18
CONECT      CBO    3 NBD  OAG  CBT
CONECT      OAG    1 CBO
CONECT      CBT    4 CBO  OAL  CBY  H19
CONECT      OAL    2 CBT  H20
CONECT      CBY    4 CBT  CAB  CAC  CAZ
CONECT      CAB    4 CBY  H21  H22  H23
CONECT      CAC    4 CBY  H24  H25  H26
CONECT      CAZ    4 CBY  OBG  H27  H28
CONECT      OBG    2 CAZ  PCB
CONECT      PCB    4 OBG  OAP  OAJ  OBJ
CONECT      OAP    1 PCB
CONECT      OAJ    2 PCB  H29
CONECT      OBJ    2 PCB  PCA
CONECT      PCA    4 OBJ  OAO  OAI  O5'
CONECT      OAO    1 PCA
CONECT      OAI    2 PCA  H30
CONECT      O5'    2 PCA  C5'
CONECT      C5'    4 O5'  C4'  H31  H32
CONECT      C4'    4 C5'  O4'  C3'  H33
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H34
CONECT      O3'    2 C3'  PBZ
CONECT      PBZ    4 O3'  OAM  OAN  OAH
CONECT      OAM    1 PBZ
CONECT      OAN    2 PBZ  H35
CONECT      OAH    2 PBZ  H36
CONECT      C2'    4 C3'  O2'  C1'  H37
CONECT      O2'    2 C2'  H38
CONECT      C1'    4 O4'  C2'  N9   H39
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H40
CONECT      N6     3 C6   H41  H42
CONECT      H1     1 C8
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H9     1 CAV
CONECT      H10    1 CAV
CONECT      H11    1 CAT
CONECT      H12    1 CAT
CONECT      H13    1 NBC
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 NBD
CONECT      H19    1 CBT
CONECT      H20    1 OAL
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CAC
CONECT      H27    1 CAZ
CONECT      H28    1 CAZ
xxCONECT      H29    1 OAJ
xxCONECT      H30    1 OAI
CONECT      H31    1 C5'
CONECT      H32    1 C5'
CONECT      H33    1 C4'
CONECT      H34    1 C3'
xxCONECT      H35    1 OAN
xxCONECT      H36    1 OAH
CONECT      H37    1 C2'
CONECT      H38    1 O2'
CONECT      H39    1 C1'
CONECT      H40    1 C2
CONECT      H41    1 N6
CONECT      H42    1 N6
END   
HET    1GZ             94
HETNAM     1GZ methylthioacryloyl-CoA
FORMUL      1GZ    C25 H40 N7 O17 P3 S2

RESIDUE   1H1     22
CONECT      O2     1 C3
CONECT      C3     3 O2   O1   C4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H1   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   O3   C6   H8
CONECT      O3     2 C5   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     2 C6   N
CONECT      N      1 C7
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 O3
CONECT      H10    1 C6
CONECT      H11    1 C6
END   
HET    1H1             22
HETNAM     1H1 ethyl (3R)-4-cyano-3-hydroxybutanoate
FORMUL      1H1    C7 H11 N1 O3

RESIDUE   1H2     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   C8   O
CONECT      C8     3 C7   C3   H5
CONECT      C9     4 C5   C10  O1   H6
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C9   H9
CONECT      C15    3 C14  C10  H10
CONECT      O      2 C7   H11
CONECT      C2     3 C3   C16  C1
CONECT      C16    3 C2   C17  O2
CONECT      C17    4 C16  H12  H13  H14
CONECT      O2     2 C16  N
CONECT      N      2 O2   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1H2             39
HETNAM     1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)
HETNAM   2 1H2 methyl]phenol
FORMUL      1H2    C18 H17 N1 O3

RESIDUE   1H3     39
CONECT      C4     3 C5   C3   H1
CONECT      C14    3 C13  C15  H2
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H3
CONECT      C11    3 C10  C12  H4
CONECT      C7     3 C6   C8   O
CONECT      C8     3 C7   C3   H5
CONECT      C9     4 C5   C10  O1   H6
CONECT      C10    3 C11  C9   C15
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C3     3 C4   C8   C2
CONECT      O1     2 C9   H9
CONECT      C15    3 C14  C10  H10
CONECT      O      2 C7   H11
CONECT      C2     3 C3   C16  C1
CONECT      C16    3 C2   C17  O2
CONECT      C17    4 C16  H12  H13  H14
CONECT      O2     2 C16  N
CONECT      N      2 O2   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 O1
CONECT      H10    1 C15
CONECT      H11    1 O
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1H3             39
HETNAM     1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)
HETNAM   2 1H3 methyl]phenol
FORMUL      1H3    C18 H17 N1 O3

RESIDUE   1H4     65
CONECT      C14    4 C13  C15  H1   H2
CONECT      C11    3 C12  N04  H3
CONECT      C10    3 N03  N04  N05
CONECT      C12    3 C11  C13  C09
CONECT      C13    4 C14  C12  C15  H4
CONECT      C01    4 C02  C04  H5   H6
CONECT      C02    4 C01  C03  H7   H8
CONECT      C03    4 C02  C04  H9   H10
CONECT      C04    4 C01  C03  C05  H11
CONECT      C05    3 C04  O01  N01
CONECT      O01    1 C05
CONECT      N01    3 C05  C06  H12
CONECT      C06    4 N01  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  N02  H17  H18
CONECT      N02    3 C08  C09  H19
CONECT      C09    3 C12  N02  N03
CONECT      N03    2 C10  C09
CONECT      N04    2 C11  C10
CONECT      C15    4 C14  C13  H20  H21
CONECT      N05    3 C10  C16  H22
CONECT      C16    3 N05  C17  C21
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  N
CONECT      C19    3 C18  C20  H24
CONECT      C20    3 C19  C21  H25
CONECT      C21    3 C16  C20  H26
CONECT      N      3 C18  C22  C
CONECT      C22    4 N    C23  H27  H31
CONECT      C23    4 C22  C24  H28  H32
CONECT      C24    4 C23  C    H29  H30
CONECT      C      3 N    C24  O
CONECT      O      1 C
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C04
CONECT      H12    1 N01
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 N02
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 N05
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H31    1 C22
CONECT      H32    1 C23
END   
HET    1H4             65
HETNAM     1H4 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl
HETNAM   2 1H4 ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami
HETNAM   3 1H4 de
FORMUL      1H4    C25 H32 N6 O2

RESIDUE   1H5     42
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H3
CONECT      C8     4 C5   C9   C10  N14
CONECT      C9     4 C8   F28  H4   H5
CONECT      C10    4 C8   C11  F15  H6
CONECT      C11    4 C10  O12  H7   H8
CONECT      C13    3 N14  O12  N16
CONECT      N14    2 C8   C13
CONECT      C1     3 C2   C6   N17
CONECT      F7     1 C4
CONECT      O12    2 C11  C13
CONECT      F15    1 C10
CONECT      N16    3 C13  H9   H10
CONECT      N17    3 C1   C18  H11
CONECT      C18    3 N17  C19  O20
CONECT      C19    3 C18  N21  C25
CONECT      O20    1 C18
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  H12
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C19  C24  H14
CONECT      C26    2 C23  N27
CONECT      N27    1 C26
CONECT      F28    1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 N16
CONECT      H10    1 N16
CONECT      H11    1 N17
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
END   
HET    1H5             42
HETNAM     1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dih
HETNAM   2 1H5 ydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridin
HETNAM   3 1H5 e-2-carboxamide
FORMUL      1H5    C18 H14 F3 N5 O2

RESIDUE   1H6     42
CONECT      C13    3 O12  N14  N16
CONECT      C3     3 C2   C4   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   N17
CONECT      C4     3 C3   C5   F7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H3
CONECT      C10    4 C8   C11  F15  H4
CONECT      C9     4 C8   H5   H6   H7
CONECT      C8     4 C5   C10  C9   N14
CONECT      C11    4 C10  O12  H8   H9
CONECT      F7     1 C4
CONECT      O12    2 C13  C11
CONECT      N14    2 C13  C8
CONECT      F15    1 C10
CONECT      N16    3 C13  H10  H11
CONECT      N17    3 C1   C18  H12
CONECT      C18    3 N17  C19  O20
CONECT      C19    3 C18  N21  C25
CONECT      O20    1 C18
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  H13
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C19  C24  H15
CONECT      C26    2 C23  N27
CONECT      N27    1 C26
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 N16
CONECT      H11    1 N16
CONECT      H12    1 N17
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C25
END   
HET    1H6             42
HETNAM     1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-
HETNAM   2 1H6 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb
HETNAM   3 1H6 oxamide
FORMUL      1H6    C18 H15 F2 N5 O2

RESIDUE   1H7     42
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C7   C3   N5
CONECT      C6     3 C1   N5   H2
CONECT      C7     3 C4   N8   O9
CONECT      C10    2 C1   N11
CONECT      C1     3 C2   C6   C10
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C4   C6
CONECT      N8     3 C7   C12  H4
CONECT      O9     1 C7
CONECT      N11    1 C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  F27
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H7
CONECT      C18    4 C16  C19  N23  C25
CONECT      C19    4 C18  H8   H9   H10
CONECT      C20    4 O21  C25  H11  H12
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  N23  N24
CONECT      N23    2 C18  C22
CONECT      N24    3 C22  H13  H14
CONECT      C25    4 C18  C20  F26  H15
CONECT      F26    1 C25
CONECT      F27    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C3
CONECT      H4     1 N8
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 N24
CONECT      H14    1 N24
CONECT      H15    1 C25
END   
HET    1H7             42
HETNAM     1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-
HETNAM   2 1H7 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb
HETNAM   3 1H7 oxamide
FORMUL      1H7    C18 H15 F2 N5 O2

RESIDUE   1HA    103
CONECT      OAJ    2 CBT  H1
CONECT      CBT    3 OAJ  CBW  CBU
CONECT      CBW    3 CBT  CAV  CBV
CONECT      CAV    3 CBW  CAR  H2
CONECT      CAR    3 CAV  CAQ  H3
CONECT      CAQ    3 CAR  CAU  H4
CONECT      CAU    3 CAQ  CBV  H5
CONECT      CBV    3 CBW  CAU  CAW
CONECT      CAW    3 CBV  CAT  H6
CONECT      CAT    3 CAW  CBU  H7
CONECT      CBU    3 CBT  CAT  CBR
CONECT      CBR    3 CBU  OAF  SBO
CONECT      OAF    1 CBR
CONECT      SBO    2 CBR  CBA
CONECT      CBA    4 SBO  CAY  H8   H9
CONECT      CAY    4 CBA  NBH  H10  H11
CONECT      NBH    3 CAY  CBP  H12
CONECT      CBP    3 NBH  OAD  CBB
CONECT      OAD    1 CBP
CONECT      CBB    4 CBP  CAZ  H13  H14
CONECT      CAZ    4 CBB  NBI  H15  H16
CONECT      NBI    3 CAZ  CBQ  H17
CONECT      CBQ    3 NBI  OAE  CBZ
CONECT      OAE    1 CBQ
CONECT      CBZ    4 CBQ  OAK  CCF  H18
CONECT      OAK    2 CBZ  H19
CONECT      CCF    4 CBZ  CAA  CAB  CBD
CONECT      CAA    4 CCF  H20  H21  H22
CONECT      CAB    4 CCF  H23  H24  H25
CONECT      CBD    4 CCF  OBK  H26  H27
CONECT      OBK    2 CBD  PCI
CONECT      PCI    4 OBK  OAP  OAI  OBN
CONECT      OAP    2 PCI  H28
CONECT      OAI    1 PCI
CONECT      OBN    2 PCI  PCH
CONECT      PCH    4 OBN  OAO  OAH  O5'
CONECT      OAO    1 PCH
CONECT      OAH    2 PCH  H29
CONECT      O5'    2 PCH  C5'
CONECT      C5'    4 O5'  C4'  H30  H31
CONECT      C4'    4 C5'  O4'  C3'  H32
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H33
CONECT      O3'    2 C3'  PCG
CONECT      PCG    4 O3'  OAM  OAN  OAG
CONECT      OAM    1 PCG
CONECT      OAN    2 PCG  H34
CONECT      OAG    2 PCG  H35
CONECT      C2'    4 C3'  O2'  C1'  H36
CONECT      O2'    2 C2'  H37
CONECT      C1'    4 O4'  C2'  N9   H38
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H39
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H40
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H41  H42
CONECT      H1     1 OAJ
CONECT      H2     1 CAV
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAU
CONECT      H6     1 CAW
CONECT      H7     1 CAT
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 NBH
CONECT      H13    1 CBB
CONECT      H14    1 CBB
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 NBI
CONECT      H18    1 CBZ
CONECT      H19    1 OAK
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CBD
CONECT      H27    1 CBD
xxCONECT      H28    1 OAP
xxCONECT      H29    1 OAH
CONECT      H30    1 C5'
CONECT      H31    1 C5'
CONECT      H32    1 C4'
CONECT      H33    1 C3'
xxCONECT      H34    1 OAN
xxCONECT      H35    1 OAG
CONECT      H36    1 C2'
CONECT      H37    1 O2'
CONECT      H38    1 C1'
CONECT      H39    1 C8
CONECT      H40    1 C2
CONECT      H41    1 N6
CONECT      H42    1 N6
END   
HET    1HA            103
HETNAM     1HA 1-hydroxy-2-naphthoyl-CoA
FORMUL      1HA    C32 H42 N7 O18 P3 S1

RESIDUE   1HB     27
CONECT      C      4 CA   O    H16  H17
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CD   CB   H1   H2
CONECT      N      3 CA   H3   H4
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2  H6   H7   H8
CONECT      CH2    4 NE2  H9   H10  H11
CONECT      CA     4 C    N    CB   H12
CONECT      CB     4 CG   CA   H13  H14
CONECT      O      2 C    H15
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CH1
CONECT      H7     1 CH1
CONECT      H8     1 CH1
CONECT      H9     1 CH2
CONECT      H10    1 CH2
CONECT      H11    1 CH2
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 O
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    1HB             27
HETSYN     1HB N,N-dimethyl-L-glutamine aldehyde, bound form
HETNAM     1HB (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide
FORMUL      1HB    C7 H16 N2 O2

RESIDUE   1HD     21
CONECT      C      4 CA   O1   H12  H13
CONECT      CD     3 OE1  C1   N1
CONECT      N      3 CA   H1   H2
CONECT      OE1    1 CD
CONECT      CA     4 C    N    CB   H4
CONECT      CB     4 CA   N1   H5   H6
CONECT      C1     4 CD   H7   H8   H9
CONECT      N1     3 CD   CB   H10
CONECT      O1     2 C    H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 N1
CONECT      H11    1 O1
CONECT      H12    1 C
CONECT      H13    1 C
END   
HET    1HD             21
HETNAM     1HD N-[(2S)-2-amino-3-hydroxypropyl]acetamide
FORMUL      1HD    C5 H12 N2 O2

RESIDUE   1HE     96
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NBC    3 CBN  CAT  H2
CONECT      CBN    3 NBC  OAF  CAW
CONECT      OAF    1 CBN
CONECT      CAW    4 CBN  CAU  H3   H4
CONECT      CAU    4 CAW  NBD  H5   H6
CONECT      NBD    3 CAU  CBO  H7
CONECT      CBO    3 NBD  OAG  CBT
CONECT      OAG    1 CBO
CONECT      CBT    4 CBO  OAL  CBY  H8
CONECT      OAL    2 CBT  H9
CONECT      CBY    4 CBT  CAB  CAC  CAZ
CONECT      CAB    4 CBY  H10  H11  H12
CONECT      CAC    4 CBY  H13  H14  H15
CONECT      CAZ    4 CBY  OBG  H16  H17
CONECT      OBG    2 CAZ  PCB
CONECT      PCB    4 OBG  OAP  OAJ  OBJ
CONECT      OAP    2 PCB  H18
CONECT      OAJ    1 PCB
CONECT      OBJ    2 PCB  PCA
CONECT      PCA    4 OBJ  OAO  OAI  O5'
CONECT      OAO    2 PCA  H19
CONECT      OAI    1 PCA
CONECT      O5'    2 PCA  C5'
CONECT      C5'    4 O5'  C4'  H20  H21
CONECT      C4'    4 C5'  O4'  C3'  H22
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H23
CONECT      O3'    2 C3'  PBZ
CONECT      PBZ    4 O3'  OAM  OAN  OAH
CONECT      OAM    2 PBZ  H24
CONECT      OAN    1 PBZ
CONECT      OAH    2 PBZ  H25
CONECT      C2'    4 C3'  O2'  C1'  H26
CONECT      O2'    2 C2'  H27
CONECT      C1'    4 O4'  C2'  N9   H28
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H29
CONECT      N6     3 C6   H30  H31
CONECT      CAA    4 SBK  H32  H33  H34
CONECT      SBK    2 CAA  CAQ
CONECT      CAQ    4 SBK  CAR  H35  H36
CONECT      CAR    4 CAQ  CBM  H37  H38
CONECT      CBM    3 CAR  OAE  SBL
CONECT      OAE    1 CBM
CONECT      SBL    2 CBM  CAV
CONECT      CAV    4 SBL  CAT  H39  H40
CONECT      CAT    4 NBC  CAV  H41  H42
CONECT      H1     1 C8
CONECT      H2     1 NBC
CONECT      H3     1 CAW
CONECT      H4     1 CAW
CONECT      H5     1 CAU
CONECT      H6     1 CAU
CONECT      H7     1 NBD
CONECT      H8     1 CBT
CONECT      H9     1 OAL
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
xxCONECT      H18    1 OAP
xxCONECT      H19    1 OAO
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 C4'
CONECT      H23    1 C3'
xxCONECT      H24    1 OAM
xxCONECT      H25    1 OAH
CONECT      H26    1 C2'
CONECT      H27    1 O2'
CONECT      H28    1 C1'
CONECT      H29    1 C2
CONECT      H30    1 N6
CONECT      H31    1 N6
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CAQ
CONECT      H36    1 CAQ
CONECT      H37    1 CAR
CONECT      H38    1 CAR
CONECT      H39    1 CAV
CONECT      H40    1 CAV
CONECT      H41    1 CAT
CONECT      H42    1 CAT
END   
HET    1HE             96
HETNAM     1HE 3-methylmercaptopropionate-CoA (MMPA-CoA)
FORMUL      1HE    C25 H42 N7 O17 P3 S2

RESIDUE   1HF     38
CONECT      C9     3 C10  S    C12
CONECT      C10    3 C9   C11  H9
CONECT      C13    3 O2   C14  H12
CONECT      C6     3 C5   N    C8
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4   C2   S1
CONECT      N1     2 N    C7
CONECT      C2     3 C3   C1   H6
CONECT      C      3 C1   C5   N2
CONECT      C1     3 C2   C    H7
CONECT      C5     3 C6   C4   C
CONECT      N      2 C6   N1
CONECT      C7     3 N1   S    N3
CONECT      C8     3 C6   O    N2
CONECT      O      1 C8
CONECT      N2     3 C    C8   H1
CONECT      S      2 C9   C7
CONECT      C11    3 C10  O2   C15
CONECT      C12    3 C9   O1   N3
CONECT      O1     1 C12
CONECT      N3     3 C7   C12  H8
CONECT      O2     2 C13  C11
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C11  C14  H10
CONECT      S1     4 C3   O3   O4   O5
CONECT      O3     1 S1
CONECT      O4     2 S1   H2
CONECT      O5     1 S1
CONECT      H9     1 C10
CONECT      H12    1 C13
CONECT      H4     1 C4
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H1     1 N2
CONECT      H8     1 N3
CONECT      H11    1 C14
CONECT      H10    1 C15
CONECT      H2     1 O4
END   
HET    1HF             38
HETNAM     1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-
HETNAM   2 1HF thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydr
HETNAM   3 1HF o-1H-indole-5-sulfonic acid
FORMUL      1HF    C16 H10 N4 O6 S2

RESIDUE   1HG     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   F31  H2
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H6   H7
CONECT      C15    4 C6   H8   H9   H10
CONECT      N16    3 C9   C17  H11
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H12
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C18  C23  H14
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N14
CONECT      H7     1 N14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N16
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    1HG             45
HETNAM     1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoro
HETNAM   2 1HG methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}
HETNAM   3 1HG -5-cyanopyridine-2-carboxamide
FORMUL      1HG    C19 H14 F5 N5 O2

RESIDUE   1HH     45
CONECT      C8     3 C9   C7   H1
CONECT      C3     4 C2   O4   C31  H2
CONECT      C5     3 O4   N6   N19
CONECT      C9     3 C8   C10  H3
CONECT      C11    3 C14  C7   H4
CONECT      C14    3 C11  C10  C1
CONECT      C7     3 C8   C11  N20
CONECT      C2     4 C3   C1   F18  H5
CONECT      C21    3 C22  N20  O23
CONECT      C22    3 C21  C24  N28
CONECT      C12    4 C1   H6   H7   H8
CONECT      C10    3 C9   C14  F13
CONECT      C1     4 C14  C2   C12  N6
CONECT      O4     2 C3   C5
CONECT      N6     2 C5   C1
CONECT      F13    1 C10
CONECT      F15    1 C31
CONECT      F16    1 C31
CONECT      F17    1 C31
CONECT      F18    1 C2
CONECT      N19    3 C5   H9   H10
CONECT      N20    3 C7   C21  H11
CONECT      O23    1 C21
CONECT      C24    3 C22  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  N28  H14
CONECT      N28    2 C22  C27
CONECT      C29    2 C26  N30
CONECT      N30    1 C29
CONECT      C31    4 C3   F15  F16  F17
CONECT      H1     1 C8
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C11
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N19
CONECT      H10    1 N19
CONECT      H11    1 N20
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C27
END   
HET    1HH             45
HETNAM     1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoro
HETNAM   2 1HH methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}
HETNAM   3 1HH -5-cyanopyridine-2-carboxamide
FORMUL      1HH    C19 H14 F5 N5 O2

RESIDUE   1HJ     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H7   H8
CONECT      C15    4 C6   H9   H10  H11
CONECT      N16    3 C9   C17  H12
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H13
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C18  C23  H15
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1HJ             45
HETNAM     1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-
HETNAM   2 1HJ dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri
HETNAM   3 1HJ dine-2-carboxamide
FORMUL      1HJ    C19 H15 F4 N5 O2

RESIDUE   1HK     41
CONECT      O1     2 C1   H2
CONECT      C1     3 O1   C18  C2
CONECT      C18    3 C1   O2   C17
CONECT      O2     2 C18  C19
CONECT      C19    4 O2  H192 H191 H193
CONECT      C17    3 C18  C4   H13
CONECT      C4     3 C17  C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H3
CONECT      C5     4 C4   C6   H5   H14
CONECT      C6     4 C5   C7   H6   H15
CONECT      C7     3 C6   C9   N1
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C8   C15
CONECT      C8     3 C9   C16  N2
CONECT      N2     2 C8   N1
CONECT      N1     3 C7   N2   H1
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C11  C13  H9
CONECT      H2     1 O1
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT      H13    1 C17
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C5
CONECT      H14    1 C5
CONECT      H6     1 C6
CONECT      H15    1 C6
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H1     1 N1
CONECT      H12    1 C15
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 C12
END   
HET    1HK             41
HETNAM     1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-met
HETNAM   2 1HK hoxyphenol
FORMUL      1HK    C19 H18 N2 O2

RESIDUE   1HL     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4   H7   H8
CONECT      C15    4 C6   H9   H10  H11
CONECT      N16    3 C9   C17  H12
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H13
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H14
CONECT      C24    3 C18  C23  H15
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 N14
CONECT      H8     1 N14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N16
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1HL             45
HETNAM     1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-
HETNAM   2 1HL dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri
HETNAM   3 1HL dine-2-carboxamide
FORMUL      1HL    C19 H15 F4 N5 O2

RESIDUE   1HM     45
CONECT      C1     4 C2   O3   C27  H1
CONECT      C2     4 C1   C6   H2   H3
CONECT      C4     3 O3   N5   N14
CONECT      C6     4 C2   C15  N5   C7
CONECT      C12    3 C7   C11  F13
CONECT      C15    4 C6   F31  H4   H5
CONECT      C17    3 C18  N16  O19
CONECT      C18    3 C17  N20  C24
CONECT      O3     2 C1   C4
CONECT      N5     2 C4   C6
CONECT      C7     3 C6   C12  C8
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C12  C10  H8
CONECT      F13    1 C12
CONECT      N14    3 C4   H9   H10
CONECT      N16    3 C17  C9   H11
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H12
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C18  C23  H14
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      C27    4 C1   F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 N14
CONECT      H10    1 N14
CONECT      H11    1 N16
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C24
END   
HET    1HM             45
HETNAM     1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluorometh
HETNAM   2 1HM yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-c
HETNAM   3 1HM yanopyridine-2-carboxamide
FORMUL      1HM    C19 H14 F5 N5 O2

RESIDUE   1HN     22
CONECT      C1     3 O1   C2   C8A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C9
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C9   HO3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C9     3 C2   O2   O3
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 C1   C8   C4A
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    1HN             22
HETNAM     1HN 1-hydroxynaphthalene-2-carboxylic acid
FORMUL      1HN    C11 H8 O3

RESIDUE   1HO     42
CONECT      C27    3 C26  C21  H1
CONECT      C28    2 C25  N29
CONECT      C26    3 C27  C25  H2
CONECT      O22    1 C20
CONECT      C20    3 O22  N19  C21
CONECT      N19    3 C20  C14  H3
CONECT      C15    3 C16  C14  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C16  C8   F18
CONECT      C1     3 N2   O6   N7
CONECT      C3     4 C8   C4   C9   N2
CONECT      C8     3 C17  C3   C13
CONECT      C4     4 C3   C5   F11  F12
CONECT      C5     4 C4   O6   H6   H7
CONECT      C9     4 C3   F10  H8   H9
CONECT      N2     2 C1   C3
CONECT      O6     2 C1   C5
CONECT      N7     3 C1   H10  H11
CONECT      F10    1 C9
CONECT      F11    1 C4
CONECT      F12    1 C4
CONECT      C13    3 C8   C14  H12
CONECT      C14    3 N19  C15  C13
CONECT      F18    1 C17
CONECT      C21    3 C27  C20  N23
CONECT      N23    2 C21  C24
CONECT      C24    3 N23  C25  H13
CONECT      C25    3 C28  C26  C24
CONECT      N29    1 C28
CONECT      H1     1 C27
CONECT      H2     1 C26
CONECT      H3     1 N19
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 N7
CONECT      H11    1 N7
CONECT      H12    1 C13
CONECT      H13    1 C24
END   
HET    1HO             42
HETNAM     1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-di
HETNAM   2 1HO hydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridi
HETNAM   3 1HO ne-2-carboxamide
FORMUL      1HO    C18 H13 F4 N5 O2

RESIDUE   1HP     30
CONECT      CAI    3 CAQ  CAO  HAI
CONECT      CAQ    3 CAI  NAR  CAP
CONECT      NAR    3 CAQ  CAA  CAM
CONECT      CAA    4 NAR HAA1 HAA2 HAA3
CONECT      CAM    3 NAR  NAB  NAK
CONECT      NAB    3 CAM HAB1 HAB2
CONECT      NAK    2 CAM  CAP
CONECT      CAP    3 CAQ  NAK  NAJ
CONECT      NAJ    2 CAP  CAH
CONECT      CAH    3 NAJ  CAO  HAH
CONECT      CAO    3 CAI  CAH  CAN
CONECT      CAN    3 CAO  CAF  CAG
CONECT      CAF    3 CAN  CAD  HAF
CONECT      CAD    3 CAF  CAL  HAD
CONECT      CAL    3 CAD  OAC  CAE
CONECT      OAC    2 CAL HOAC
CONECT      CAE    3 CAL  CAG  HAE
CONECT      CAG    3 CAN  CAE  HAG
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    1HP             30
HETNAM     1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pheno
HETNAM   2 1HP l
FORMUL      1HP    C13 H12 N4 O1

RESIDUE   1HQ     42
CONECT      C2     3 C3   C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H3
CONECT      N9     3 C7   C12  H4
CONECT      C15    3 C14  C16  F18
CONECT      C1     3 C2   C6   C10
CONECT      C7     3 C4   N9   O8
CONECT      O8     1 C7
CONECT      C10    2 C1   N11
CONECT      N11    1 C10
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C15  C13  H6
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C12  C16  H7
CONECT      F18    1 C15
CONECT      C19    4 C16  C20  N24  C25
CONECT      C20    4 C19  C21  H8   H9
CONECT      C21    4 C20  O22  H10  H11
CONECT      O22    2 C21  C23
CONECT      C23    3 O22  N24  N28
CONECT      N24    2 C19  C23
CONECT      C25    4 C19  F26  F27  H12
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      N28    3 C23  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N9
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C17
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 N28
CONECT      H14    1 N28
END   
HET    1HQ             42
HETNAM     1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,
HETNAM   2 1HQ 3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carbox
HETNAM   3 1HQ amide
FORMUL      1HQ    C18 H14 F3 N5 O2

RESIDUE   1HR     24
CONECT      OAA    2 CAJ  H1
CONECT      CAJ    3 OAA  OAC  CAO
CONECT      OAC    1 CAJ
CONECT      CAO    4 CAJ  CAI  CAP  H2
CONECT      CAI    4 CAO  CAP  H3   H4
CONECT      CAP    4 CAO  CAI  CAK  H5
CONECT      CAK    3 CAP  OAB  CAN
CONECT      OAB    1 CAK
CONECT      CAN    3 CAK  CAH  CAG
CONECT      CAH    3 CAN  CAM  H6
CONECT      CAM    3 CAH  CL2  CAL
CONECT      CL2    1 CAM
CONECT      CAL    3 CAM  CLA  CAF
CONECT      CLA    1 CAL
CONECT      CAF    3 CAL  CAG  H7
CONECT      CAG    3 CAN  CAF  H8
CONECT      H1     1 OAA
CONECT      H2     1 CAO
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 CAP
CONECT      H6     1 CAH
CONECT      H7     1 CAF
CONECT      H8     1 CAG
END   
HET    1HR             24
HETNAM     1HR (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic a
HETNAM   2 1HR cid
FORMUL      1HR    C11 H8 Cl2 O3

RESIDUE   1HS     23
CONECT      CAK    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAK  OAC  CAI  H4
CONECT      OAC    2 CAJ  H5
CONECT      CAI    4 CAJ  SAH  H6   H7
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF  H8   H9
CONECT      CAF    4 CAG  SAE  H10  H11
CONECT      SAE    4 CAF  OAD  OAL  OAB
CONECT      OAD    1 SAE
CONECT      OAL    1 SAE
CONECT      OAB    2 SAE  H12
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAK
CONECT      H4     1 CAJ
CONECT      H5     1 OAC
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 OAB
END   
HET    1HS             23
HETNAM     1HS 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
FORMUL      1HS    C5 H12 O4 S2

RESIDUE   1HT    107
CONECT      CAB    4 CAR  H1   H2   H3
CONECT      CAR    4 CAB  CAU  H4   H5
CONECT      CAU    4 CAR  CAV  H6   H63
CONECT      CAV    4 CAU  CAW  H7   H64
CONECT      CAW    4 CAV  CAX  H8   H9
CONECT      CAX    4 CAW  CBA  H10  H11
CONECT      CBA    4 CAX  CBL  H12  H13
CONECT      CBL    3 CBA  OAL  OBD
CONECT      OAL    1 CBL
CONECT      OBD    2 CBL  CBT
CONECT      CBT    4 OBD  CBV  CBS  H14
CONECT      CBV    4 CBT  CBX  CBQ  H15
CONECT      CBX    4 CBV  OBG  CAI  CBB
CONECT      OBG    2 CBX  CBI
CONECT      CBI    3 OBG  OAJ  CAE
CONECT      OAJ    1 CBI
CONECT      CAE    4 CBI  H16  H17  H18
CONECT      CAI    4 CBX  H19  H20  H21
CONECT      CBB    4 CBX  CBR  H22  H23
CONECT      CBR    4 CBB  OBC  CBY  H24
CONECT      OBC    2 CBR  CBK
CONECT      CBK    3 OBC  OAK  CAY
CONECT      OAK    1 CBK
CONECT      CAY    4 CBK  CAS  H27  H28
CONECT      CAS    4 CAY  CAC  H29  H30
CONECT      CAC    4 CAS  H31  H32  H33
CONECT      CBY    4 CBR  OBH  CBW  CBU
CONECT      OBH    2 CBY  CBM
CONECT      CBM    3 OBH  OAM  CAZ
CONECT      OAM    1 CBM
CONECT      CAZ    4 CBM  CAT  H36  H25
CONECT      CAT    4 CAZ  CAD  H37  H26
CONECT      CAD    4 CAT  H38  H39  H40
CONECT      CBW    4 CBY  CAH  OAP  CBP
CONECT      CAH    4 CBW  H41  H42  H43
CONECT      OAP    2 CBW  H44
CONECT      CBP    3 CBW  OAO  OBF
CONECT      OAO    1 CBP
CONECT      OBF    2 CBP  CBU
CONECT      CBU    4 CBY  OBF  CBQ  H47
CONECT      CBQ    3 CBV  CBU  CBN
CONECT      CBN    3 CBQ  CAG  CBS
CONECT      CAG    4 CBN  H50  H51  H52
CONECT      CBS    4 CBT  CBN  OBE  H53
CONECT      OBE    2 CBS  CBO
CONECT      CBO    3 OBE  OAN  CBJ
CONECT      OAN    1 CBO
CONECT      CBJ    3 CBO  CAF  CAQ
CONECT      CAF    4 CBJ  H55  H56  H57
CONECT      CAQ    3 CBJ  CAA  H58
CONECT      CAA    4 CAQ  H60  H61  H62
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAU
CONECT      H7     1 CAV
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAX
CONECT      H11    1 CAX
CONECT      H12    1 CBA
CONECT      H13    1 CBA
CONECT      H14    1 CBT
CONECT      H15    1 CBV
CONECT      H16    1 CAE
CONECT      H17    1 CAE
CONECT      H18    1 CAE
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 CAI
CONECT      H22    1 CBB
CONECT      H23    1 CBB
CONECT      H24    1 CBR
CONECT      H27    1 CAY
CONECT      H28    1 CAY
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CAC
CONECT      H32    1 CAC
CONECT      H33    1 CAC
CONECT      H36    1 CAZ
CONECT      H37    1 CAT
CONECT      H38    1 CAD
CONECT      H39    1 CAD
CONECT      H40    1 CAD
CONECT      H41    1 CAH
CONECT      H42    1 CAH
CONECT      H43    1 CAH
CONECT      H44    1 OAP
CONECT      H47    1 CBU
CONECT      H50    1 CAG
CONECT      H51    1 CAG
CONECT      H52    1 CAG
CONECT      H53    1 CBS
CONECT      H55    1 CAF
CONECT      H56    1 CAF
CONECT      H57    1 CAF
CONECT      H58    1 CAQ
CONECT      H60    1 CAA
CONECT      H61    1 CAA
CONECT      H62    1 CAA
CONECT      H63    1 CAU
CONECT      H64    1 CAV
CONECT      H25    1 CAZ
CONECT      H26    1 CAT
END   
HET    1HT            107
HETNAM     1HT (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(but
HETNAM   2 1HT anoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbu
HETNAM   3 1HT t-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroaz
HETNAM   4 1HT uleno[4,5-b]furan-7-yl octanoate
FORMUL      1HT    C38 H56 O13

RESIDUE   1HW     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   O24
CONECT      C10    3 C3   C9   N13
CONECT      C11    4 C9   C14  N12  H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C2   C8   H6   H7
CONECT      C9     4 C10  C11  C8   H8
CONECT      F31    1 C28
CONECT      C28    4 F31  F29  F30  O27
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      O27    2 C28  C17
CONECT      C17    3 O27  C16  C18
CONECT      C16    3 C17  F26  C15
CONECT      F26    1 C16
CONECT      C15    3 C16  C14  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C14  H11
CONECT      C14    3 C11  C15  C19
CONECT      C8     4 C7   C9   H12  H13
CONECT      N12    3 C11  C20  N13
CONECT      C20    3 N12  O23  C21
CONECT      O23    1 C20
CONECT      C21    4 C20  O22  H14  H15
CONECT      O22    2 C21  H16
CONECT      N13    2 C10  N12
CONECT      O24    2 C5   C25
CONECT      C25    4 O24  H18  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H4     1 C11
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 O22
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    1HW             49
HETNAM     1HW 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-m
HETNAM   2 1HW ethoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-h
HETNAM   3 1HW ydroxyethanone
FORMUL      1HW    C21 H18 F4 N2 O4

RESIDUE   1HX     34
CONECT      C4     3 C3   C5   C7
CONECT      C6     3 C1   C5   H1
CONECT      C1     3 C6   C2   H2
CONECT      C3     3 C4   C2   F20
CONECT      C2     3 C1   C3   H3
CONECT      C5     3 C4   C6   CL2
CONECT      C7     4 C4   C10  N8   H4
CONECT      C9     3 N8   O11  C12
CONECT      CL2    1 C5
CONECT      F20    1 C3
CONECT      C10    4 C7   H5   H6   H7
CONECT      N8     3 C7   C9   H8
CONECT      O11    1 C9
CONECT      C12    3 C9   C16  N13
CONECT      C16    3 C12  C15  H9
CONECT      C15    3 C16  C14  H10
CONECT      C14    3 C15  C18  N13
CONECT      C18    2 C14  N19
CONECT      N19    1 C18
CONECT      N13    3 C12  C14  C17
CONECT      C17    4 N13  H11  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 N8
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
END   
HET    1HX             34
HETNAM     1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-met
HETNAM   2 1HX hyl-1H-pyrrole-2-carboxamide
FORMUL      1HX    C15 H13 Cl1 F1 N3 O1

RESIDUE   1HZ     54
CONECT      O1P    1 S
CONECT      S      4 O1P  O2P  C22  N5'
CONECT      O2P    1 S
CONECT      C22    4 S    C21  H1   H2
CONECT      C21    4 C22  C19  H3   H4
CONECT      C19    3 C21  C18  C14
CONECT      C18    3 C19  C17  H5
CONECT      C17    3 C18  C16  H6
CONECT      C16    3 C17  C15  H7
CONECT      C15    3 C16  O15  C14
CONECT      O15    2 C15  H8
CONECT      C14    3 C19  C15  O14
CONECT      O14    2 C14  H9
CONECT      N5'    3 S    C5'  H10
CONECT      C5'    4 N5'  C4'  H11  H12
CONECT      C4'    4 C5'  O4'  C3'  H13
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H14
CONECT      C2'    4 C1'  O2'  C3'  H15
CONECT      O2'    2 C2'  H16
CONECT      C3'    4 C4'  C2'  O3'  H17
CONECT      O3'    2 C3'  H18
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H19
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H20  H21
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C18
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H8     1 O15
CONECT      H9     1 O14
CONECT      H10    1 N5'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 C4'
CONECT      H14    1 C1'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C8
CONECT      H20    1 N6
CONECT      H21    1 N6
CONECT      H22    1 C2
END   
HET    1HZ             54
HETNAM     1HZ 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}am
HETNAM   2 1HZ ino)adenosine
FORMUL      1HZ    C18 H22 N6 O7 S1

RESIDUE   1IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S1
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      S1     2 C9   C14
CONECT      C14    4 S1   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    1IG             55
HETNAM     1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET
HETNAM   3 1IG AMIDE
FORMUL      1IG    C20 H26 N6 O2 S1

RESIDUE   1IN     96
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  C28 H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   N1   C26
CONECT      C32    3 C33  C28  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N5   H34
CONECT      C35    3 C28  N5   H35
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    3 C27  C32  C35
CONECT      N5     2 C34  C35
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    1IN             96
HETSYN     1IN L-738,317
HETNAM     1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL
HETNAM   2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI
HETNAM   3 1IN NE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      1IN    C35 H51 N5 O5

RESIDUE   1IP     27
CONECT      OAG    1 PAP
CONECT      PAP    4 OAG  OAH  OAE  CAJ
CONECT      OAH    2 PAP HOAH
CONECT      OAE    2 PAP HOAE
CONECT      CAJ    4 PAP  CAM HAJ1 HAJ2
CONECT      CAM    3 CAJ  OAC  N
CONECT      OAC    1 CAM
CONECT      N      3 CAM  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
xxCONECT     HOAH    1 OAH
xxCONECT     HOAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
END   
HET    1IP             27
HETNAM     1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE
FORMUL      1IP    C6 H11 N2 O7 P1

RESIDUE   1IQ     40
CONECT      C5'    3 C6'  CA'  C4'
CONECT      C6'    3 C5'  C7'  N1'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CA'    3 C5'  C9' H10'
CONECT      N1'    2 C6'  C2'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  CB'
CONECT      C2'    3 N1'  C3'  C2
CONECT      CB'    3 C3'  OC'  OD'
CONECT      OC'    2 CB' H12'
CONECT      OD'    1 CB'
CONECT      N3     2 C2   C4
CONECT      C2     3 C2'  N3   N1
CONECT      N1     3 C2   C5   HN1
CONECT      C5     3 N1   C4   O6
CONECT      C4     4 N3   C5   C8   C7
CONECT      O6     1 C5
CONECT      C8     4 C4   C10  C9   H8
CONECT      C7     4 C4   H71  H72  H73
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CA'
CONECT      H4'    1 C4'
CONECT     H12'    1 OC'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    1IQ             40
HETSYN     1IQ IMAZAQUIN
HETNAM     1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2
HETNAM   2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID
FORMUL      1IQ    C17 H17 N3 O3

RESIDUE   1IT     21
CONECT      C13    3 C1   C12  H13
CONECT      C1     3 C13  C9   C2
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C1   C10  O8
CONECT      O8     2 C9   C7
CONECT      C7     3 O8   C2   C6
CONECT      C2     3 C1   C7   C3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    1IT             21
HETNAM     1IT DIBENZOFURAN
FORMUL      1IT    C12 H8 O1

RESIDUE   1IU     62
CONECT      NAS    2 NAR  CBB
CONECT      NAR    2 NAS  NAW
CONECT      NAW    2 NAR  NAT
CONECT      NAT    3 NAW  CBB  HAT
CONECT      CBB    3 NAS  NAT  CAP
CONECT      CAP    4 CBB  CBE HAP1 HAP2
CONECT      CBE    4 CAP  NAD  CAZ  HBE
CONECT      NAD    3 CBE HAD1 HAD2
CONECT      CAZ    3 CBE  OAG  NAV
CONECT      OAG    1 CAZ
CONECT      NAV    3 CAZ  CBF  HAV
CONECT      CBF    4 NAV  CAO  PBG  HBF
CONECT      CAO    4 CBF  CBA HAO1 HAO2
CONECT      CBA    3 CAO  CAM  CAN
CONECT      CAM    3 CBA  CAK  HAM
CONECT      CAK    3 CAM  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAN    3 CBA  CAL  HAN
CONECT      PBG    4 CBF  OAI  OAH  CAQ
CONECT      OAI    1 PBG
CONECT      OAH    2 PBG HOAH
CONECT      CAQ    4 PBG  CBC HAQ1 HAQ2
CONECT      CBC    4 CAQ  CAA  CAY  HBC
CONECT      CAA    4 CBC HAA1 HAA2 HAA3
CONECT      CAY    3 CBC  OAF  N
CONECT      OAF    1 CAY
CONECT      N      3 CAY  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NAC
CONECT      O      1 C
CONECT      NAC    3 C   HAC1 HAC2
CONECT      HAT    1 NAT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HBE    1 CBE
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HAV    1 NAV
CONECT      HBF    1 CBF
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HBC    1 CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
xxCONECT     HOAH    1 OAH
END   
HET    1IU             62
HETNAM     1IU [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2
HETNAM   2 1IU -methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl
HETNAM   3 1IU -3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-
HETNAM   4 1IU ethyl]phosphinic acid
FORMUL      1IU    C19 H29 N8 O5 P1

RESIDUE   1J1     36
CONECT      C4     4 C5   C3   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   N7   H5   H6
CONECT      C10    3 N7   O16  C11
CONECT      C13    4 C12  C14  H7   H8
CONECT      O8     1 C1
CONECT      C1     3 O8   O9   C2
CONECT      O9     2 C1   H9
CONECT      C2     4 C1   N18  C3   H10
CONECT      N18    3 C2   H11  H12
CONECT      C3     4 C4   C2   H14  H15
CONECT      N7     3 C6   C10  H16
CONECT      O16    1 C10
CONECT      C11    4 C10  C12  N17  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C14    3 C13  N17  H20
CONECT      N17    2 C11  C14
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 O9
CONECT      H10    1 C2
CONECT      H11    1 N18
CONECT      H12    1 N18
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 N7
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
END   
HET    1J1             36
HETSYN     1J1 pyrroline-carboxy-lysine, PCL
HETNAM     1J1 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine
FORMUL      1J1    C11 H19 N3 O3

RESIDUE   1J3     77
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C31
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  H7
CONECT      C10    3 N9   N11  N28
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H8
CONECT      C13    3 C12  N14  C27
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 N14  H9   H10  H11
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  F19  C20  C29
CONECT      F19    1 C18
CONECT      C20    4 C18  N21  H12  H13
CONECT      N21    3 C20  C22  C27
CONECT      C22    4 N21  C23  C26  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C22  C25  H21  H22
CONECT      C27    3 C13  N21  N28
CONECT      N28    2 C10  C27
CONECT      C29    3 C18  C30  H23
CONECT      C30    3 C29  H24  H25
CONECT      C31    3 C5   O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  N34  H26
CONECT      N34    3 N33  C35  C40
CONECT      C35    4 N34  C36  H27  H28
CONECT      C36    4 C35  N37  H29  H30
CONECT      N37    3 C36  C38  C39
CONECT      C38    4 N37  H32  H33  H34
CONECT      C39    4 N37  C40  H35  H36
CONECT      C40    4 N34  C39  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 N33
CONECT      H27    1 C35
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C36
CONECT      H32    1 C38
CONECT      H33    1 C38
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C40
END   
HET    1J3             77
HETNAM     1J3 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-ox
HETNAM   2 1J3 o-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-
HETNAM   3 1J3 yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
FORMUL      1J3    C28 H37 F1 N8 O3

RESIDUE   1J4     74
CONECT      O7     1 C6
CONECT      C6     3 O7   N8   C5
CONECT      N8     3 C6   C9   H1
CONECT      C9     4 N8   C10  C15  H2
CONECT      C10    4 C9   C11  H3   H4
CONECT      C11    4 C10  N12  H5   H6
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12  H8   H9   H10
CONECT      C14    4 N12  C15  H11  H12
CONECT      C15    4 C9   C14  H13  H14
CONECT      C5     3 C6   C4   C16
CONECT      C4     3 C5   C3   H15
CONECT      C3     3 C4   O2   C19
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H16  H17  H18
CONECT      C16    3 C5   F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H19
CONECT      C19    3 C3   C18  N20
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  N22  N40
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H21
CONECT      C24    3 C23  N25  C39
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25  H22  H23  H24
CONECT      C27    3 N25  O28  C29
CONECT      O28    1 C27
CONECT      N40    2 C21  C39
CONECT      C39    3 C24  N40  N33
CONECT      N33    3 C39  C32  C34
CONECT      C32    4 N33  C29  H25  H26
CONECT      C29    4 C27  C32  F30  F31
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      C34    4 N33  C35  C38  H27
CONECT      C35    4 C34  C36  H28  H29
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 C36  C38  H32  H33
CONECT      C38    4 C34  C37  H34  H35
CONECT      H1     1 N8
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C4
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C18
CONECT      H20    1 N20
CONECT      H21    1 C23
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C38
END   
HET    1J4             74
HETNAM     1J4 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t
HETNAM   2 1J4 etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2
HETNAM   3 1J4 -fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
FORMUL      1J4    C27 H34 F3 N7 O3

RESIDUE   1J5     42
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    2 C22  N27
CONECT      N27    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H7     1 N16
END   
HET    1J5             42
HETNAM     1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2
HETNAM   2 1J5 ,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile
FORMUL      1J5    C17 H19 N5 O1

RESIDUE   1J6     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C5   H4
CONECT      O4     2 C2   H5
CONECT      C5     3 C2   N6   N9
CONECT      N6     3 C5   C7   C18
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N16
CONECT      C13    3 C7   C12  C14
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  N16  H9
CONECT      N16    3 C12  C15  H7
CONECT      C18    4 N6   C20  C25  H10
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  C24  C26  H15
CONECT      C24    4 C22  C25  H16  H17
CONECT      C25    4 C18  C24  H18  H19
CONECT      C26    4 C22  C27  H20  H21
CONECT      C27    2 C26  N28
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O4
CONECT      H6     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H7     1 N16
END   
HET    1J6             45
HETNAM     1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[
HETNAM   2 1J6 2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile
FORMUL      1J6    C18 H21 N5 O1

RESIDUE   1J9     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL2
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H4
CONECT      N1     3 C5   C7   N2
CONECT      C7     3 N1   C8   N4
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N2   H5
CONECT      N2     2 N1   C9
CONECT      C10    3 C8   N3   O1
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   N4   H6
CONECT      N4     2 C7   C11
CONECT      O1     2 C10  C12
CONECT      C12    4 O1   C13  C16  H7
CONECT      C13    4 C12  O2   H8   H9
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C15  H10  H11
CONECT      C15    4 C14  O3   H12  H13
CONECT      O3     2 C15  H14
CONECT      C16    3 C12  O4   N5
CONECT      O4     1 C16
CONECT      N5     3 C16  C17  H15
CONECT      C17    3 N5   C18  N6
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  CL1
CONECT      C21    3 C20  N6   H18
CONECT      N6     2 C17  C21
CONECT      CL1    1 C20
CONECT      CL2    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 O3
CONECT      H15    1 N5
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C21
END   
HET    1J9             51
HETNAM     1J9 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin
HETNAM   2 1J9 -4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)
HETNAM   3 1J9 propanamide
FORMUL      1J9    C21 H18 Cl2 N6 O4

RESIDUE   1JB     61
CONECT      N1     3 C6   C1X  C2
CONECT      N3     3 C4   C2   H1
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H2
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H3
CONECT      O3B    2 PB   C1Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H4
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 O5Q  C6Q  C4Q  H5
CONECT      C6Q    4 C5Q  H6   H7   H8
CONECT      C4Q    4 C5Q  O4Q  C3Q  H9
CONECT      O4Q    2 C4Q  H10
CONECT      C3Q    4 C4Q  O3Q  C2Q  H11
CONECT      O3Q    2 C3Q  H12
CONECT      C2Q    4 C1Q  C3Q  O2Q  H13
CONECT      O2Q    2 C2Q  H14
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5X
CONECT      O1A    2 PA   H15
CONECT      O2A    1 PA
CONECT      O5X    2 PA   C5X
CONECT      C5X    4 O5X  C4X  H16  H17
CONECT      C4X    4 C5X  O4X  C3X  H18
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H19
CONECT      O3X    2 C3X  H20
CONECT      C2X    4 C3X  C1X  H21  H22
CONECT      C1X    4 N1   O4X  C2X  H23
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C5M    4 C5   H24  H25  H26
CONECT      O4     1 C4
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 O2B
CONECT      H4     1 C1Q
CONECT      H5     1 C5Q
CONECT      H6     1 C6Q
CONECT      H7     1 C6Q
CONECT      H8     1 C6Q
CONECT      H9     1 C4Q
CONECT      H10    1 O4Q
CONECT      H11    1 C3Q
CONECT      H12    1 O3Q
CONECT      H13    1 C2Q
CONECT      H14    1 O2Q
xxCONECT      H15    1 O1A
CONECT      H16    1 C5X
CONECT      H17    1 C5X
CONECT      H18    1 C4X
CONECT      H19    1 C3X
CONECT      H20    1 O3X
CONECT      H21    1 C2X
CONECT      H22    1 C2X
CONECT      H23    1 C1X
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
END   
HET    1JB             61
HETSYN     1JB dTDP-fucose
HETNAM     1JB [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi
HETNAM   2 1JB n-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 1JB ryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxa
HETNAM   4 1JB n-2-yl] hydrogen phosphate
FORMUL      1JB    C16 H26 N2 O15 P2

RESIDUE   1JC     67
CONECT      C      3 C1   C4   C18
CONECT      C1     3 C    N    H1
CONECT      N      2 C1   C2
CONECT      C2     3 N    C3   C5
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C    C3   H2
CONECT      C5     3 C2   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C3   C8   O
CONECT      C10    3 C7   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H7
CONECT      C14    4 C12  S    H8   H9
CONECT      S      4 C14  N15  O16  O17
CONECT      N15    3 S    C23  H10
CONECT      O      1 C9
CONECT      O16    1 S
CONECT      O17    1 S
CONECT      C18    3 C    C19  C22
CONECT      C19    3 C18  N20  H11
CONECT      N20    3 C19  N21  C30
CONECT      N21    2 N20  C22
CONECT      C22    3 C18  N21  H12
CONECT      C23    4 N15  C24  H13  H14
CONECT      C24    3 C23  N25  C29
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C24  C28  H18
CONECT      C30    4 N20  C31  C35  H19
CONECT      C31    4 C30  C32  H20  H21
CONECT      C32    4 C31  N33  H22  H23
CONECT      N33    3 C32  C34  H24
CONECT      C34    4 N33  C35  H26  H27
CONECT      C35    4 C30  C34  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 N15
CONECT      H11    1 C19
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 N33
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C35
END   
HET    1JC             67
HETNAM     1JC 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz
HETNAM   2 1JC o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet
HETNAM   3 1JC hyl)methanesulfonamide
FORMUL      1JC    C29 H28 N6 O3 S1

RESIDUE   1JD     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   N1   N2
CONECT      N1     2 C5   C6
CONECT      C6     3 C2   N1   H6
CONECT      N2     3 C5   C7   H7
CONECT      C7     3 N2   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9   O3   H8
CONECT      C9     4 C8   O2   H9   H10
CONECT      O2     2 C9   C10
CONECT      C10    4 O2   C11  C12  H11
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    4 C10  H15  H16  H17
CONECT      O3     2 C8   C13
CONECT      C13    3 O3   C14  N6
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N3   H18
CONECT      N3     2 C15  N4
CONECT      N4     3 N3   C16  C18
CONECT      C16    3 C14  N4   N5
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   N6   H19
CONECT      N6     2 C13  C17
CONECT      C18    3 N4   C19  N7
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N7   H22
CONECT      N7     2 C18  C22
CONECT      CL1    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    1JD             55
HETNAM     1JD (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyr
HETNAM   2 1JD imidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-y
HETNAM   3 1JD loxy)propanamide
FORMUL      1JD    C22 H22 Cl1 N7 O3

RESIDUE   1JE     39
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   C9
CONECT      N7     3 C1   C8   H3
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C6   C8   C13
CONECT      C10    4 C8   O11  C16  C20
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H4   H5
CONECT      C13    4 C9   C12  H6   H7
CONECT      CL1    1 C2
CONECT      CL2    1 C5
CONECT      C16    4 C10  C17  H8   H9
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H10
CONECT      C20    4 C10  C21  H11  H12
CONECT      C21    4 C20  C22  H13  H14
CONECT      C22    4 C21  H15  H16  H17
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 N7
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 O19
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    1JE             39
HETNAM     1JE [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,
HETNAM   2 1JE 4-b]indol-1-yl]acetic acid
FORMUL      1JE    C16 H17 Cl2 N1 O3

RESIDUE   1JF     30
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   CL2
CONECT      C5     3 C4   C6   CL3
CONECT      C6     3 C1   C5   H2
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  CL4
CONECT      C16    3 C11  C15  H6
CONECT      CL1    1 C2
CONECT      CL2    1 C4
CONECT      CL3    1 C5
CONECT      C20    3 C12  O21  O22
CONECT      O21    2 C20  H7
CONECT      O22    1 C20
CONECT      CL4    1 C15
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 O21
END   
HET    1JF             30
HETNAM     1JF 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benz
HETNAM   2 1JF oic acid
FORMUL      1JF    C13 H7 Cl4 N1 O4 S1

RESIDUE   1JG     27
CONECT      BR1    1 C3
CONECT      S2     2 C3   C6
CONECT      C3     3 BR1  S2   C4
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 S2   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C11  C15  H6
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H7
CONECT      O19    1 C17
CONECT      CL1    1 C15
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 O18
END   
HET    1JG             27
HETNAM     1JG 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzo
HETNAM   2 1JG ic acid
FORMUL      1JG    C11 H7 Br1 Cl1 N1 O4 S2

RESIDUE   1JH     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H9
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C28    4 C3   H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 O19
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    1JH             44
HETNAM     1JH 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic ac
HETNAM   2 1JH id
FORMUL      1JH    C20 H17 N1 O5 S1

RESIDUE   1JJ     17
CONECT      C1     4 C2   P1   O3   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   H4   H5   H6
CONECT      O1     2 P1   H7
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O4
CONECT      O3     2 C1   H8
CONECT      O4     2 P1   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O1
CONECT      H8     1 O3
CONECT      H9     1 O4
END   
HET    1JJ             17
HETNAM     1JJ [(1S)-1-hydroxypropyl]phosphonic acid
FORMUL      1JJ    C3 H9 O4 P1

RESIDUE   1JK     30
CONECT      OAC    1 CBN
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAO    3 CAJ  CAU  HAO
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAU    3 CAO  CBT  HAU
CONECT      CAV    3 CAP  CBT  HAV
CONECT      CBA    3 CBS  CBU HBAA
CONECT      CBC    4 CBS  CBV  HBC HBCA
CONECT      CBF    4 CBV  HBF HBFA  H2
CONECT      NBG    2 OBK  CBU
CONECT      OBK    2 NBG  CBS
CONECT      CBN    3 OAC  CBV  OXT
CONECT      CBS    3 CBA  CBC  OBK
CONECT      CBT    3 CAU  CAV  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBV    1 CBV
CONECT      OXT    2 CBN  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 CBF
END   
HET    1JK             30
HETNAM     1JK (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci
HETNAM   2 1JK d
FORMUL      1JK    C13 H13 N1 O3

RESIDUE   1JL     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C27
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H9
CONECT      O19    1 C17
CONECT      O20    2 C15  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  H12
CONECT      C25    3 C24  C26  H13
CONECT      C26    3 C21  C25  H14
CONECT      C27    4 C3   H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 O18
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C27
END   
HET    1JL             44
HETNAM     1JL 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic ac
HETNAM   2 1JL id
FORMUL      1JL    C20 H17 N1 O5 S1

RESIDUE   1JM     29
CONECT      CAA    4 N    H1   H2   H3
CONECT      N      3 CAA  CA   H4
CONECT      CA     4 N    C    CB   H6
CONECT      C      3 CA   O    O1
CONECT      O      2 C    H5
CONECT      CB     4 CA   CG   H10  H11
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CE1    3 CD1  CZ   H13
CONECT      CZ     3 CE1  CAL  CE2
CONECT      CAL    3 CZ   OAB  OAD
CONECT      OAB    2 CAL  H14
CONECT      OAD    1 CAL
CONECT      CE2    3 CZ   CD2  H15
CONECT      CD2    3 CG   CE2  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N
CONECT      H6     1 CA
CONECT      H10    1 CB
CONECT      H11    1 CB
CONECT      H12    1 CD1
CONECT      H13    1 CE1
CONECT      H14    1 OAB
CONECT      H15    1 CE2
CONECT      H16    1 CD2
CONECT      O1     1 C
CONECT      H5     1 O
END   
HET    1JM             29
HETNAM     1JM 4-carboxy-N-methyl-D-phenylalanine
FORMUL      1JM    C11 H13 N1 O4

RESIDUE   1JQ     30
CONECT      CBC    4 CBS  CBV HBC1 HBC2
CONECT      CBS    3 CBC  CBA  OBK
CONECT      CBA    3 CBS  CBU  HBA
CONECT      OBK    2 CBS  NBG
CONECT      NBG    2 OBK  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBT    3 CBU  CAU  CAV
CONECT      CAU    3 CBT  CAO  HAU
CONECT      CAO    3 CAU  CAJ  HAO
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAV    3 CBT  CAP  HAV
CONECT      CBF    4 CBV HBF1 HBF2 HBF3
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      CBN    3 CBV  OAC  OX0
CONECT      OAC    1 CBN
CONECT      OX0    2 CBN  HX0
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBV    1 CBV
CONECT      HBA    1 CBA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT      HX0    1 OX0
END   
HET    1JQ             30
HETNAM     1JQ (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci
HETNAM   2 1JQ d
FORMUL      1JQ    C13 H13 N1 O3

RESIDUE   1JR     33
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C3   C10  H6
CONECT      C7     3 C4   C11  H7
CONECT      C8     3 C4   N17  H8
CONECT      C9     3 C11  N17  H9
CONECT      C10    3 C5   C6   C13
CONECT      C11    3 C7   C9   C16
CONECT      C12    3 C13  C14  C16
CONECT      C13    3 C10  C12  N18
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  N20  O21
CONECT      C16    4 C11  C12  N20  H10
CONECT      N17    2 C8   C9
CONECT      N18    3 C13  N19  H11
CONECT      N19    2 C14  N18
CONECT      N20    3 C15  C16  H12
CONECT      O21    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C16
CONECT      H11    1 N18
CONECT      H12    1 N20
END   
HET    1JR             33
HETNAM     1JR (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c
HETNAM   2 1JR ]pyrazol-6(2H)-one
FORMUL      1JR    C16 H12 N4 O1

RESIDUE   1JS     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     2 C8   C4
CONECT      C8     2 C7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C9   C13  H7
CONECT      C15    3 C12  O16  N17
CONECT      C20    4 C21  C18  H8   H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    3 C21  O23  N24
CONECT      C27    4 O28  C26  H12  H13
CONECT      O28    2 C27  H14
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H15
CONECT      C6     3 C1   C5   H16
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 C20  N17  C29  H18
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H19
CONECT      C25    4 N24  C26  H20  H21
CONECT      C26    4 C27  C25  H22  H23
CONECT      C29    3 C18  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  O32  H24
CONECT      O32    2 N31  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 O28
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 N24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 N31
CONECT      H25    1 O32
END   
HET    1JS             56
HETNAM     1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethy
HETNAM   2 1JS nyl)benzoyl]-L-glutamamide
FORMUL      1JS    C23 H25 N3 O5

RESIDUE   1JV     55
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   O4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      O4     2 C2   H7
CONECT      C5     4 C2   N6   H8   H9
CONECT      N6     3 C5   C7   N10
CONECT      C7     3 N6   C8   H10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N10  H11
CONECT      N10    2 N6   C9
CONECT      C11    3 C8   C12  C34
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  O16  C34
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    3 C18  C20  S23
CONECT      C20    3 C14  C19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  S23  C24
CONECT      S23    2 C19  C22
CONECT      C24    3 C22  N25  N28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  H18
CONECT      N27    2 C26  N28
CONECT      N28    3 C24  N27  C29
CONECT      C29    4 N28  C30  H19  H20
CONECT      C30    4 C29  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      C34    3 C11  C15  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C26
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C34
END   
HET    1JV             55
HETNAM     1JV 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-tri
HETNAM   2 1JV azol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol
HETNAM   3 1JV -8-yl}-1H-pyrazol-1-yl)propan-2-ol
FORMUL      1JV    C22 H21 F3 N6 O2 S1

RESIDUE   1JX     21
CONECT      O      1 C
CONECT      C      3 O    NAG  CA
CONECT      NAG    3 C    CAK  H1
CONECT      CAK    3 NAG  NAF  CAJ
CONECT      NAF    2 CAK  CAD
CONECT      CAD    3 NAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAJ  H4
CONECT      CAJ    3 CAK  CAE  N
CONECT      N      3 CAJ  CA   H5
CONECT      CA     4 C    N    CB   H6
CONECT      CB     4 CA   H7   H8   H9
CONECT      H1     1 NAG
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CB
END   
HET    1JX             21
HETNAM     1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
FORMUL      1JX    C8 H9 N3 O1

RESIDUE   1JZ     23
CONECT      C10    3 N3   N4   N5
CONECT      C12    3 C6   C11  H12
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     4 O2   C6   H5   H5A
CONECT      O2     2 C5   HO2
CONECT      C6     3 C12  C7   C5
CONECT      C9     3 C8   C11  N3
CONECT      C11    3 C12  C9   H11
CONECT      N3     3 C10  C9   HN3
CONECT      N4     3 C10  HN4 HN4A
CONECT      N5     2 C10  HN5
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
END   
HET    1JZ             23
HETNAM     1JZ 1-[4-(hydroxymethyl)phenyl]guanidine
FORMUL      1JZ    C8 H11 N3 O1

RESIDUE   1K0     49
CONECT      O1     2 C1   C2
CONECT      C1     4 O1   H1   H2   H3
CONECT      C2     3 O1   C3   C20
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   O2   C6
CONECT      N1     3 C7   C8   H5
CONECT      C5     4 O2   H6   H7   H8
CONECT      O2     2 C4   C5
CONECT      C6     3 C4   C7   C19
CONECT      O3     2 C13  C14
CONECT      N2     2 C8   C19
CONECT      C7     3 N1   C6   O5
CONECT      C8     3 N1   N2   C9
CONECT      O4     2 C15  H9
CONECT      O5     1 C7
CONECT      C9     3 C8   C18  C10
CONECT      C18    3 C9   C16  H10
CONECT      C16    3 C18  C17  C13
CONECT      C17    4 C16  H11  H12  H13
CONECT      C13    3 O3   C16  C11
CONECT      C14    4 O3   C15  H14  H15
CONECT      C15    4 O4   C14  H16  H17
CONECT      C11    3 C13  C12  C10
CONECT      C12    4 C11  H18  H19  H20
CONECT      C10    3 C9   C11  H21
CONECT      C19    3 C6   N2   C20
CONECT      C20    3 C2   C19  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 O4
CONECT      H10    1 C18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C10
CONECT      H22    1 C20
END   
HET    1K0             49
HETNAM     1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethox
HETNAM   2 1K0 yquinazolin-4(3H)-one
FORMUL      1K0    C20 H22 N2 O5

RESIDUE   1K3     57
CONECT      C24    4 O1   H1   H2   H3
CONECT      O1     2 C24  C10
CONECT      C10    3 O1   C9   C11
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   C7   H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C7   H7
CONECT      C7     3 C8   C12  C3
CONECT      C3     3 C7   C2   N1
CONECT      C2     3 C3   C1   H8
CONECT      N1     3 C3   N2   C4
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   N3   N4
CONECT      N3     2 C6   C4
CONECT      C4     3 N1   N3   C5
CONECT      C5     3 C4   C1   H9
CONECT      C1     3 C2   C5   H10
CONECT      N4     3 C6   C13  H11
CONECT      C13    3 N4   C18  C14
CONECT      C18    3 C13  C17  H12
CONECT      C17    3 C18  C16  H13
CONECT      C16    3 C17  C15  N5
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C13  C15  H15
CONECT      N5     3 C16  C22  C19
CONECT      C22    4 N5   C21  H16  H17
CONECT      C21    4 C22  N6   H18  H19
CONECT      N6     3 C21  C23  C20
CONECT      C23    4 N6   H21  H22  H23
CONECT      C20    4 N6   C19  H24  H25
CONECT      C19    4 N5   C20  H26  H27
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C2
CONECT      H9     1 C5
CONECT      H10    1 C1
CONECT      H11    1 N4
CONECT      H12    1 C18
CONECT      H13    1 C17
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C19
CONECT      H27    1 C19
END   
HET    1K3             57
HETNAM     1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl
HETNAM   2 1K3 ][1,2,4]triazolo[1,5-a]pyridin-2-amine
FORMUL      1K3    C24 H26 N6 O1

RESIDUE   1K4     46
CONECT      O      2 C    H1
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CAG  H3   H4
CONECT      CAG    4 CB   OAD  H5   H6
CONECT      OAD    2 CAG  H7
CONECT      N      3 CA   CAQ  H8
CONECT      CAQ    3 N    OAB  CAN
CONECT      OAB    1 CAQ
CONECT      CAN    4 CAQ  CAM  H9   H10
CONECT      CAM    4 CAN  CAL  H11  H12
CONECT      CAL    4 CAM  CAK  H13  H14
CONECT      CAK    4 CAL  CAJ  H15  H16
CONECT      CAJ    4 CAK  CAI  H17  H18
CONECT      CAI    4 CAJ  CAH  H19  H20
CONECT      CAH    4 CAI  CAF  H21  H22
CONECT      CAF    4 CAH  CAA  H23  H24
CONECT      CAA    4 CAF  H25  H26  H27
CONECT      H1     1 O
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CAG
CONECT      H6     1 CAG
CONECT      H7     1 OAD
CONECT      H8     1 N
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 CAI
CONECT      H20    1 CAI
CONECT      H21    1 CAH
CONECT      H22    1 CAH
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAA
END   
HET    1K4             46
HETNAM     1K4 N-decanoyl-L-homoserine
FORMUL      1K4    C14 H27 N1 O4

RESIDUE   1K5     30
CONECT      C10    3 N07  C09  C11
CONECT      C13    3 C12  C14  H1
CONECT      C01    3 C02  C06  H2
CONECT      C02    3 C01  C03  H3
CONECT      C03    3 C02  C04  H4
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  N07
CONECT      N07    3 C10  C06  C16
CONECT      C08    3 C05  C09  O15
CONECT      C09    3 C10  C08  C12
CONECT      C11    3 C10  C14  H6
CONECT      C12    3 C13  C09  H7
CONECT      C14    3 C13  C11  H8
CONECT      O15    1 C08
CONECT      C16    4 N07  C19  H9   H10
CONECT      O17    2 C19  H11
CONECT      O18    1 C19
CONECT      C19    3 C16  O17  O18
CONECT      H1     1 C13
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 O17
END   
HET    1K5             30
HETNAM     1K5 (9-oxoacridin-10(9H)-yl)acetic acid
FORMUL      1K5    C15 H11 N1 O3

RESIDUE   1K6     26
CONECT      O40    1 C39
CONECT      C39    3 O40  C34  H2
CONECT      C34    4 C39  C35  C32  H4
CONECT      C35    4 C34  C37  C36  H5
CONECT      C37    4 C35  C38  H6   H7
CONECT      C38    4 C37  H8   H9   H10
CONECT      C36    4 C35  H11  H12  H13
CONECT      C32    4 C34  O33  C30  H14
CONECT      O33    2 C32  H15
CONECT      C30    3 C32  O31  OXT
CONECT      O31    1 C30
CONECT      H2     1 C39
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 C38
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C32
CONECT      H15    1 O33
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1K6             26
HETNAM     1K6 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid
FORMUL      1K6    C8 H14 O4

RESIDUE   1K7     35
CONECT      N29    3 C28  H22  H1
CONECT      C28    4 N29  C27  C26  H23
CONECT      C27    4 C28  C26  H24  H25
CONECT      C26    4 C28  C27  C25  H26
CONECT      C25    4 C26  C9   H27  H28
CONECT      C9     4 C25  C8   N10  H29
CONECT      C8     4 C9   C7   H30  H3
CONECT      C7     4 C8   C6   H31  H4
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H32
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   H35
CONECT      C5     3 C6   C4   H36
CONECT      N10    3 C9   H37  H2
CONECT      H22    1 N29
CONECT      H23    1 C28
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C26
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C9
CONECT      H30    1 C8
CONECT      H31    1 C7
CONECT      H32    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
CONECT      H37    1 N10
CONECT      H2     1 N10
CONECT      H1     1 N29
CONECT      H3     1 C8
CONECT      H4     1 C7
END   
HET    1K7             35
HETNAM     1K7 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-a
HETNAM   2 1K7 mine
FORMUL      1K7    C13 H20 N2

RESIDUE   1K9     50
CONECT      FAD    1 CBE
CONECT      CBE    4 FAD  FAE  FAF  CAZ
CONECT      FAE    1 CBE
CONECT      FAF    1 CBE
CONECT      CAZ    3 CBE  CAO  CAJ
CONECT      CAO    3 CAZ  CAX  H1
CONECT      CAJ    3 CAZ  CAG  H2
CONECT      CAG    3 CAJ  CAI  H3
CONECT      CAI    3 CAG  CAX  H4
CONECT      CAX    3 CAO  CAI  NAS
CONECT      NAS    3 CAX  CAW  H5
CONECT      CAW    3 NAS  OAA  NAT
CONECT      OAA    1 CAW
CONECT      NAT    3 CAW  CBB  H6
CONECT      CBB    3 NAT  CAP  CBC
CONECT      CAP    3 CBB  CBA  H7
CONECT      CBA    3 CAP  SBF  CAL
CONECT      SBF    4 CBA  OAB  OAC  NAU
CONECT      OAB    1 SBF
CONECT      OAC    1 SBF
CONECT      NAU    3 SBF  CBD  H8
CONECT      CBD    4 NAU  CAQ  CAR  H9
CONECT      CAQ    4 CBD  CAR  H10  H11
CONECT      CAR    4 CBD  CAQ  H12  H13
CONECT      CAL    3 CBA  CAM  H14
CONECT      CAM    3 CAL  CBC  H15
CONECT      CBC    3 CBB  CAM  CAY
CONECT      CAY    3 CBC  CAK  CAN
CONECT      CAK    3 CAY  CAH  H16
CONECT      CAH    3 CAK  SAV  H17
CONECT      SAV    2 CAH  CAN
CONECT      CAN    3 CAY  SAV  H18
CONECT      H1     1 CAO
CONECT      H2     1 CAJ
CONECT      H3     1 CAG
CONECT      H4     1 CAI
CONECT      H5     1 NAS
CONECT      H6     1 NAT
CONECT      H7     1 CAP
CONECT      H8     1 NAU
CONECT      H9     1 CBD
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAN
END   
HET    1K9             50
HETNAM     1K9 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[
HETNAM   2 1K9 3-(trifluoromethyl)phenyl]urea
FORMUL      1K9    C21 H18 F3 N3 O3 S2

RESIDUE   1KA     15
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H2   H3
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   O4   H6   H7
CONECT      O4     2 C4   H8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 O4
END   
HET    1KA             15
HETNAM     1KA (2-hydroxyethoxy)acetaldehyde
FORMUL      1KA    C4 H8 O3

RESIDUE   1KH     27
CONECT      O5     2 C4   H1
CONECT      C4     4 O5   O4   C3   H14
CONECT      O4     2 C4   H2
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   H4
CONECT      C2     4 C3   O2   C1   H5
CONECT      O2     2 C2   H6
CONECT      C1     4 C2   O1   C1P  H7
CONECT      O1     2 C1   H8
CONECT      C1P    4 C1   AS   H9   H10
CONECT      AS     4 C1P  O2P  O4P  O3P
CONECT      O2P    1 AS
CONECT      O4P    2 AS   H12
CONECT      O3P    2 AS   H13
CONECT      H1     1 O5
CONECT      H2     1 O4
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C2
CONECT      H6     1 O2
CONECT      H7     1 C1
CONECT      H8     1 O1
CONECT      H9     1 C1P
CONECT      H10    1 C1P
CONECT      H12    1 O4P
CONECT      H13    1 O3P
CONECT      H14    1 C4
END   
HET    1KH             27
HETNAM     1KH arsenoribose
FORMUL      1KH    C5 H13 As1 O8

RESIDUE   1KJ     30
CONECT      OA2    2 C    H1
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H13
CONECT      NH1    3 CZ   OH   H15
CONECT      OH     2 NH1  C1
CONECT      C1     4 OH   H16  H17  H18
CONECT      H1     1 OA2
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH2
CONECT      H15    1 NH1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C1
END   
HET    1KJ             30
HETNAM     1KJ N~5~-(N-methoxycarbamimidoyl)-L-ornithine
FORMUL      1KJ    C7 H16 N4 O3

RESIDUE   1KM     29
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   SAJ  H6   H7
CONECT      SAJ    2 CB   CAN
CONECT      CAN    4 SAJ  PAO  CAL  H8
CONECT      PAO    4 CAN  OAG  OAH  OAF
CONECT      OAG    2 PAO  H9
CONECT      OAH    1 PAO
CONECT      OAF    2 PAO  H10
CONECT      CAL    4 CAN  CAA  OAE  H11
CONECT      CAA    4 CAL  H12  H13  H14
CONECT      OAE    2 CAL  H15
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAN
CONECT      H9     1 OAG
xxCONECT      H10    1 OAF
CONECT      H11    1 CAL
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 OAE
END   
HET    1KM             29
HETNAM     1KM (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]
HETNAM   2 1KM sulfanyl-propanoic acid
FORMUL      1KM    C6 H14 N1 O6 P1 S1

RESIDUE   1KN     33
CONECT      CAP    4 OAO  H1   H2   H3
CONECT      OAO    2 CAP  CAL
CONECT      CAL    3 OAO  CAM  CAK
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  CAI  H5
CONECT      CAK    3 CAL  CAJ  H6
CONECT      CAJ    3 CAK  CAI  H7
CONECT      CAI    3 CAN  CAJ  CAC
CONECT      CAC    4 CAI  NAD  CAB  H8
CONECT      NAD    3 CAC  CAE  H9
CONECT      CAE    4 NAD  CAF  CAA  H11
CONECT      CAF    4 CAE  H12  H13  H14
CONECT      CAA    4 CAE  OAH  CAB  H15
CONECT      OAH    2 CAA  H16
CONECT      CAB    4 CAC  CAA  OAG  H17
CONECT      OAG    2 CAB  H18
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAP
CONECT      H4     1 CAM
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAJ
CONECT      H8     1 CAC
CONECT      H9     1 NAD
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 OAH
CONECT      H17    1 CAB
CONECT      H18    1 OAG
END   
HET    1KN             33
HETSYN     1KN N-desmethyl-4-epi-(+)-Codonopsinine
HETNAM     1KN (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3
HETNAM   2 1KN ,4-diol
FORMUL      1KN    C12 H17 N1 O3

RESIDUE   1KO     45
CONECT      N01    2 C02  C05
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  N04  H1
CONECT      N04    3 C03  C05  C06
CONECT      C05    3 N01  N04  C09
CONECT      C06    3 N04  N07  C12
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  H2
CONECT      C09    3 C05  C08  N10
CONECT      N10    3 C09  C13  H3
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H4
CONECT      C14    4 C13  N15  H5   H6
CONECT      N15    3 C14  C16  H7
CONECT      C16    4 N15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C13  C17  H13  H14
CONECT      C19    3 C11  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  CL
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C11  C22  H18
CONECT      CL     1 C21
CONECT      N25    3 C12  H19  H20
CONECT      O26    1 C12
CONECT      H1     1 C03
CONECT      H2     1 C08
CONECT      H3     1 N10
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 N15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 N25
CONECT      H20    1 N25
END   
HET    1KO             45
HETNAM     1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[
HETNAM   2 1KO 1,2-c]pyrimidine-5-carboxamide
FORMUL      1KO    C18 H19 Cl1 N6 O1

RESIDUE   1KP     18
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   CL   C6
CONECT      CL     1 C5
CONECT      C6     3 C5   C1   N1
CONECT      C1     3 C2   C6   C
CONECT      N1     3 C6   C7   H3
CONECT      C7     3 N1   O1   C
CONECT      O1     1 C7
CONECT      C      3 C1   C7   N
CONECT      N      2 C    O
CONECT      O      2 N    H6
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H6     1 O
END   
HET    1KP             18
HETNAM     1KP (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol
HETNAM   2 1KP -2-one
FORMUL      1KP    C8 H4 Cl2 N2 O2

RESIDUE   1KR     84
CONECT      C16    3 O17  O24  N15
CONECT      O17    1 C16
CONECT      O24    2 C16  C41
CONECT      C41    4 O24  C18  H37  H38
CONECT      C18    3 C41  C19  C23
CONECT      C19    3 C18  C20  H39
CONECT      C20    3 C19  C21  H40
CONECT      C21    3 C20  C22  H41
CONECT      C22    3 C21  C23  H42
CONECT      C23    3 C18  C22  H43
CONECT      N15    3 C16  C13  H36
CONECT      C13    4 N15  C11  C14  H32
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      C14    4 C13  H33  H34  H35
CONECT      N29    3 C28  C30  H16
CONECT      C28    4 N29  C27  C26  H17
CONECT      C27    4 C28  C26  H18  H19
CONECT      C26    4 C28  C27  C25  H20
CONECT      C25    4 C26  C9   H21  H22
CONECT      C9     4 C25  C8   N10  H23
CONECT      C8     4 C9   C7   H24  H1
CONECT      C7     4 C8   C6   H25  H3
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H26
CONECT      C2     3 C1   C3   H27
CONECT      C3     3 C2   C4   H28
CONECT      C4     3 C3   C5   H29
CONECT      C5     3 C6   C4   H30
CONECT      N10    3 C11  C9   H31
CONECT      O40    1 C39
CONECT      C39    3 O40  C34  H2
CONECT      C34    4 C39  C35  C32  H4
CONECT      C35    4 C34  C37  C36  H5
CONECT      C37    4 C35  C38  H6   H7
CONECT      C38    4 C37  H8   H9   H10
CONECT      C36    4 C35  H11  H12  H13
CONECT      C32    4 C34  O33  C30  H14
CONECT      O33    2 C32  H15
CONECT      C30    3 N29  C32  O31
CONECT      O31    1 C30
CONECT      H37    1 C41
CONECT      H38    1 C41
CONECT      H39    1 C19
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C23
CONECT      H36    1 N15
CONECT      H32    1 C13
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H16    1 N29
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C26
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C9
CONECT      H24    1 C8
CONECT      H25    1 C7
CONECT      H26    1 C1
CONECT      H27    1 C2
CONECT      H28    1 C3
CONECT      H29    1 C4
CONECT      H30    1 C5
CONECT      H31    1 N10
CONECT      H1     1 C8
CONECT      H3     1 C7
CONECT      H2     1 C39
CONECT      H4     1 C34
CONECT      H5     1 C35
CONECT      H6     1 C37
CONECT      H7     1 C37
CONECT      H8     1 C38
CONECT      H9     1 C38
CONECT      H10    1 C38
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C32
CONECT      H15    1 O33
END   
HET    1KR             84
HETNAM     1KR benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formy
HETNAM   2 1KR l-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-pheny
HETNAM   3 1KR lbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
FORMUL      1KR    C32 H43 N3 O6

RESIDUE   1KS     61
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C7
CONECT      O1     1 C8
CONECT      N1     3 C10  C8   C9
CONECT      C10    4 N1   C11  C14  H1
CONECT      C11    4 C10  C12  H2   H3
CONECT      C12    4 C11  N2   H4   H5
CONECT      C13    4 C14  N2   H6   H7
CONECT      C14    4 C10  C13  H8   H9
CONECT      C15    3 C16  N2   N4
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C2     3 C1   C3   H12
CONECT      F2     1 C4
CONECT      N2     3 C12  C13  C15
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  H14
CONECT      C22    3 C17  C23  N3
CONECT      C23    3 C22  C24  N6
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  N5   H16
CONECT      C26    4 N6   H17  H18  H19
CONECT      C3     3 C2   C4   C5
CONECT      F3     1 C4
CONECT      N3     2 C22  N4
CONECT      C4     4 F2   C3   F3   F4
CONECT      F4     1 C4
CONECT      N4     2 C15  N3
CONECT      C5     3 C3   C6   C8
CONECT      N5     2 C25  N6
CONECT      C6     3 C5   C7   H20
CONECT      N6     3 C23  C26  N5
CONECT      C7     3 C1   C6   H21
CONECT      C8     3 O1   N1   C5
CONECT      C9     4 N1   H22  H23  H24
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C26
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
END   
HET    1KS             61
HETNAM     1KS 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)pht
HETNAM   2 1KS halazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzami
HETNAM   3 1KS de
FORMUL      1KS    C26 H24 F4 N6 O1

RESIDUE   1KT     70
CONECT      O3     1 C11
CONECT      C11    3 O3   C12  N10
CONECT      C12    4 C11  C13  N17  H1
CONECT      N10    3 C11  C9   C1
CONECT      C9     4 N10  C8   H2   H3
CONECT      C8     4 C9   C7   H4   H5
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O2   C4
CONECT      O2     2 C5   C27
CONECT      C27    4 O2   H7   H8   H9
CONECT      C4     3 C5   C3   H10
CONECT      C3     3 C4   O1   C2
CONECT      O1     2 C3   C26
CONECT      C26    4 O1   H11  H12  H13
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 N10  C2   C16  H14
CONECT      C16    4 C1   C15  N17  H15
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      N17    3 C12  C16  C18
CONECT      C18    3 N17  O4   C19
CONECT      O4     1 C18
CONECT      C19    3 C18  O5   C20
CONECT      O5     1 C19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H22
CONECT      C25    3 C20  C24  H23
CONECT      C24    3 C25  O8   C23
CONECT      O8     2 C24  C30
CONECT      C30    4 O8   H24  H25  H26
CONECT      C23    3 C24  O7   C22
CONECT      O7     2 C23  C29
CONECT      C29    4 O7   H27  H28  H29
CONECT      C22    3 C21  C23  O6
CONECT      O6     2 C22  C28
CONECT      C28    4 O6   H30  H31  H32
CONECT      H1     1 C12
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C6
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C4
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C21
CONECT      H23    1 C25
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C30
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
END   
HET    1KT             70
HETNAM     1KT 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,
HETNAM   2 1KT 13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-
HETNAM   3 1KT 14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
FORMUL      1KT    C28 H32 N2 O8

RESIDUE   1KU     65
CONECT      C      3 O    CA   NAN
CONECT      N      3 CA   CAS  SAY
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAU  HB   HBA
CONECT      CAA    4 OAB  HAA HAAA HAAB
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  CAD  CAE
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAE    3 CAC  OAF  CAH
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  HAG HAGA HAGB
CONECT      CAH    3 CAE  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAD  CAI  OAK
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM  HAL HALA
CONECT      CAM    4 CAL  NAN  HAM HAMA
CONECT      NAN    3 C    CAM  CAQ
CONECT      CAQ    4 NAN  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 N    CAR  CAT  HAS
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CB   CAT  HAU HAUA
CONECT      SAY    4 N    OAZ  OBA  CBB
CONECT      OAZ    1 SAY
CONECT      OBA    1 SAY
CONECT      CBB    3 SAY  CBC  CBJ
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CBC  SBE  CBH
CONECT      SBE    2 CBD  CBF
CONECT      CBF    3 SBE  NBG  HBF
CONECT      NBG    2 CBF  CBH
CONECT      CBH    3 CBD  NBG  CBI
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBB  CBI  HBJ
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
END   
HET    1KU             65
HETNAM     1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-di
HETNAM   2 1KU methoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-o
HETNAM   3 1KU ne
FORMUL      1KU    C25 H29 N3 O6 S2

RESIDUE   1KV     63
CONECT      CAB    4 OAS  H1   H2   H3
CONECT      OAS    2 CAB  CBB
CONECT      CBB    4 OAS  CAH  CBA  H4
CONECT      CAH    4 CBB  CAG  H5   H6
CONECT      CAG    4 CAH  CAZ  H7   H8
CONECT      CAZ    4 CAG  OAR  CAO  H9
CONECT      OAR    2 CAZ  CAA
CONECT      CAA    4 OAR  H10  H11  H12
CONECT      CAO    4 CAZ  CBA  H13  H14
CONECT      CBA    4 CBB  CAO  NAQ  H15
CONECT      NAQ    3 CBA  C    H16
CONECT      C      3 NAQ  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H17  H18
CONECT      N      3 CA   CAK  CAJ
CONECT      CAK    4 N    CAM  H20  H21
CONECT      CAM    4 CAK  NBD  H22  H23
CONECT      CAJ    4 N    CAL  H24  H25
CONECT      CAL    4 CAJ  NBD  H26  H27
CONECT      NBD    3 CAM  CAL  CAP
CONECT      CAP    4 NBD  CAW  H29  H30
CONECT      CAW    3 CAP  CAF  CAD
CONECT      CAF    3 CAW  CAY  H31
CONECT      CAY    3 CAF  OAU  CAX
CONECT      OAU    2 CAY  CAI
CONECT      CAI    4 OAU  OAT  H32  H33
CONECT      OAT    2 CAI  CAX
CONECT      CAX    3 CAY  OAT  CAE
CONECT      CAE    3 CAX  CAD  H34
CONECT      CAD    3 CAW  CAE  H35
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CBB
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAZ
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAO
CONECT      H14    1 CAO
CONECT      H15    1 CBA
CONECT      H16    1 NAQ
CONECT      H17    1 CA
CONECT      H18    1 CA
CONECT      H20    1 CAK
CONECT      H21    1 CAK
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAJ
CONECT      H25    1 CAJ
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H29    1 CAP
CONECT      H30    1 CAP
CONECT      H31    1 CAF
CONECT      H32    1 CAI
CONECT      H33    1 CAI
CONECT      H34    1 CAE
CONECT      H35    1 CAD
END   
HET    1KV             63
HETNAM     1KV 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S
HETNAM   2 1KV ,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
FORMUL      1KV    C22 H33 N3 O5

RESIDUE   1KX     39
CONECT      C      4 C12  C13  H    HA
CONECT      N      3 C10  C12  HN
CONECT      O      2 C08  H16
CONECT      C01    3 N01  C02  N03
CONECT      N01    2 C01  C11
CONECT      C02    3 C01  N02  C10
CONECT      N02    2 C02  C03
CONECT      C03    3 N02  N03  H03
CONECT      N03    3 C01  C03  C04
CONECT      C04    4 N03  C05  C09  H04
CONECT      N04    2 C10  C11
CONECT      C05    3 C04  C06  H05
CONECT      N05    3 C11 HN05 HN0A
CONECT      C06    3 C05  C07  H06
CONECT      C07    4 C06  C08  C09  H07
CONECT      C08    4 O    C07  H08  H18
CONECT      C09    4 C04  C07  H09 H09A
CONECT      C10    3 N    C02  N04
CONECT      C11    3 N01  N04  N05
CONECT      C12    4 C    N    C13  H12
CONECT      C13    4 C    C12  H13 H13A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 O
CONECT      H08    1 C08
CONECT      H18    1 C08
END   
HET    1KX             39
HETSYN     1KX Abacavir
HETNAM     1KX {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]
HETNAM   2 1KX cyclopent-2-en-1-yl}methanol
FORMUL      1KX    C14 H18 N6 O1

RESIDUE   1KY     63
CONECT      C      3 O    CA   NBH
CONECT      N      3 CA   CBF  SBJ
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 OAU  HAB HABA HABB
CONECT      OAD    1 CBC
CONECT      OAE    1 SBJ
CONECT      OAF    1 SBJ
CONECT      CAG    3 CAH  CAY  HAG
CONECT      CAH    3 CAG  CBA  HAH
CONECT      CAI    3 CAJ  CAZ  HAI
CONECT      CAJ    3 CAI  CBD  HAJ
CONECT      CAK    3 CAY  CBB  HAK
CONECT      CAL    3 CAZ  CBE  HAL
CONECT      CAM    4 CB   CAO  HAM HAMA
CONECT      CAN    4 CAQ  OAV  HAN HANA
CONECT      CAO    4 CAM  CBF  HAO HAOA
CONECT      CAQ    4 CAN  NBH  HAQ HAQA
CONECT      CAR    4 CBF  NBH  HAR HARA
CONECT      NAS    3 CBC  CBD HNAS
CONECT      OAT    2 CAA  CBA
CONECT      OAU    2 CAB  CBB
CONECT      OAV    2 CAN  CAY
CONECT      SAW    2 CBC  CBE
CONECT      CAY    3 CAG  CAK  OAV
CONECT      CAZ    3 CAI  CAL  SBJ
CONECT      CBA    3 CAH  OAT  CBB
CONECT      CBB    3 CAK  OAU  CBA
CONECT      CBC    3 OAD  NAS  SAW
CONECT      CBD    3 CAJ  NAS  CBE
CONECT      CBE    3 CAL  SAW  CBD
CONECT      CBF    4 N    CAO  CAR  HBF
CONECT      NBH    3 C    CAQ  CAR
CONECT      SBJ    4 N    OAE  OAF  CAZ
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HBF    1 CBF
END   
HET    1KY             63
HETNAM     1KY 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9
HETNAM   2 1KY -diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol
HETNAM   3 1KY -2(3H)-one
FORMUL      1KY    C24 H27 N3 O7 S2

RESIDUE   1KZ     61
CONECT      CAB    4 OAU  H1   H2   H3
CONECT      OAU    2 CAB  CBC
CONECT      CBC    3 OAU  CAK  CBB
CONECT      CAK    3 CBC  CAZ  H4
CONECT      CBB    3 CBC  OAT  CAH
CONECT      OAT    2 CBB  CAA
CONECT      CAA    4 OAT  H5   H6   H7
CONECT      CAH    3 CBB  CAG  H8
CONECT      CAG    3 CAH  CAZ  H9
CONECT      CAZ    3 CAK  CAG  OAW
CONECT      OAW    2 CAZ  CAP
CONECT      CAP    4 OAW  CAO  H10  H11
CONECT      CAO    4 CAP  OAV  H12  H13
CONECT      OAV    2 CAO  C
CONECT      C      3 OAV  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H14
CONECT      CB     4 CA   CAM  H15  H16
CONECT      CAM    4 CB   CAN  H17  H18
CONECT      CAN    4 CAM  CAR  H19  H20
CONECT      CAR    4 CAN  N    H21  H22
CONECT      N      3 CA   CAR  S1
CONECT      S1     4 N    OAE  OAF  CBA
CONECT      OAE    1 S1
CONECT      OAF    1 S1
CONECT      CBA    3 S1   CAL  CAI
CONECT      CAL    3 CBA  CBF  H25
CONECT      CBF    3 CAL  SAX  CBE
CONECT      SAX    2 CBF  CBD
CONECT      CBD    3 SAX  OAD  NAS
CONECT      OAD    1 CBD
CONECT      NAS    3 CBD  CBE  H26
CONECT      CBE    3 CBF  NAS  CAJ
CONECT      CAJ    3 CBE  CAI  H27
CONECT      CAI    3 CBA  CAJ  H28
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H19    1 CAN
CONECT      H20    1 CAN
CONECT      H21    1 CAR
CONECT      H22    1 CAR
CONECT      H25    1 CAL
CONECT      H26    1 NAS
CONECT      H27    1 CAJ
CONECT      H28    1 CAI
END   
HET    1KZ             61
HETNAM     1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydr
HETNAM   2 1KZ o-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxyla
HETNAM   3 1KZ te
FORMUL      1KZ    C23 H26 N2 O8 S2

RESIDUE   1L1     34
CONECT      C17    3 C18  O21  OXT
CONECT      C18    4 C17  N19  C20  H15
CONECT      N19    3 C18  S28  H16
CONECT      C20    4 C18  C25  H17  H18
CONECT      O21    1 C17
CONECT      C22    4 C23  C27  H19  H20
CONECT      C23    4 C22  C24  H21  H22
CONECT      C24    4 C23  C25  H23  H24
CONECT      C25    4 C20  C24  C26  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    4 C22  C26  H28  H29
CONECT      S28    4 N19  N29  O30  O31
CONECT      N29    3 S28  H30  H31
CONECT      O30    1 S28
CONECT      O31    1 S28
CONECT      H15    1 C18
CONECT      H16    1 N19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 N29
CONECT      H31    1 N29
CONECT      OXT    2 C17  HXT
CONECT      HXT    1 OXT
END   
HET    1L1             34
HETNAM     1L1 3-cyclohexyl-N-sulfamoyl-D-alanine
FORMUL      1L1    C9 H18 N2 O4 S1

RESIDUE   1L2    135
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAL
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C54    4 C55  CBE  H54 H54A
CONECT      C55    4 C54  H55 H55A H55B
CONECT      CAL    4 O1   CAM  HAL HALA
CONECT      CAM    4 CAL  OAN  CBF  HAM
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAO  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 C54  CBD  HBE HBEA
CONECT      CBF    4 CAM  OBG  HBF HBFA
CONECT      OBG    2 CBF  CBH
CONECT      CBH    3 OBG  OBI  CBJ
CONECT      OBI    1 CBH
CONECT      CBJ    4 CBH  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    3 CBS  CBU  HBT
CONECT      CBU    3 CBT  CBV  HBU
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBZ  HBX HBXA
CONECT      CBZ    4 CBX  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  HCA HCAA HCAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
END   
HET    1L2            135
HETSYN     1L2 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-
HETSYN   2 1L2 glycerol
HETNAM     1L2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-
HETNAM   2 1L2 enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
FORMUL      1L2    C45 H80 O10

RESIDUE   1L4     57
CONECT      NAA    1 CAF
CONECT      CAF    2 NAA  CAX
CONECT      CAX    3 CAF  CD2  CAH
CONECT      CD2    3 CAX  CG   H1
CONECT      CAH    3 CAX  CAG  H2
CONECT      CAG    3 CAH  CD1  H3
CONECT      CD1    3 CAG  CG   H4
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H5   H6
CONECT      CA     4 CB   C    N    H7
CONECT      C      3 CA   O    NBE
CONECT      O      1 C
CONECT      NBE    3 C    CAR  CAS
CONECT      CAR    4 NBE  CAM  H8   H9
CONECT      CAM    4 CAR  CAN  H10  H11
CONECT      CAN    4 CAM  CAS  H12  H13
CONECT      CAS    4 NBE  CAN  H14  H15
CONECT      N      3 CA   S1   H16
CONECT      S1     4 N    OAC  OAD  CBB
CONECT      OAC    1 S1
CONECT      OAD    1 S1
CONECT      CBB    3 S1   CAL  CAK
CONECT      CAL    3 CBB  CBA  H19
CONECT      CBA    3 CAL  CAP  CBC
CONECT      CAP    4 CBA  CAO  H20  H21
CONECT      CAO    4 CAP  NAU  H22  H23
CONECT      NAU    3 CAO  CAQ  H24
CONECT      CAQ    4 NAU  CBC  H26  H27
CONECT      CBC    3 CBA  CAQ  CAY
CONECT      CAY    3 CBC  FAE  CAK
CONECT      FAE    1 CAY
CONECT      CAK    3 CBB  CAY  H28
CONECT      H1     1 CD2
CONECT      H2     1 CAH
CONECT      H3     1 CAG
CONECT      H4     1 CD1
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CA
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 N
CONECT      H19    1 CAL
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 NAU
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAK
END   
HET    1L4             57
HETNAM     1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)prop
HETNAM   2 1L4 an-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulf
HETNAM   3 1L4 onamide
FORMUL      1L4    C23 H25 F1 N4 O3 S1

RESIDUE   1L5     21
CONECT      C1     3 C2   C8   C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C2   C6   H5
CONECT      C8     3 C1   N    H6
CONECT      O1     1 N
CONECT      N      3 C8   O1   O
CONECT      O      1 N
CONECT      C      4 C1   H7   H8   H9
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C
CONECT      H8     1 C
CONECT      H9     1 C
END   
HET    1L5             21
HETNAM     1L5 [(1E)-1-nitroprop-1-en-2-yl]benzene
FORMUL      1L5    C9 H9 N1 O2

RESIDUE   1L6     59
CONECT      N3     2 N4   C2
CONECT      C7     4 C5   H1   H2   H3
CONECT      C6     4 C5   H4   H5   H6
CONECT      C9     4 C8   H7   H8   H9
CONECT      C13    3 C18  C14  H10
CONECT      C20    3 C21  N19  H11
CONECT      C21    3 C20  N22  H12
CONECT      C8     4 C9   C5   H13  H14
CONECT      C18    3 C13  C17  H15
CONECT      C16    3 C17  C15  H16
CONECT      C26    3 O31  C1   N27
CONECT      O31    1 C26
CONECT      C1     3 C26  N4   C12
CONECT      N4     3 N3   C1   C10
CONECT      C10    4 N4   C11  H17  H18
CONECT      C11    4 C10  O25  H19  H20
CONECT      O25    2 C11  H21
CONECT      N27    3 C26  C28  H22
CONECT      C28    4 N27  C29  H23  H24
CONECT      C29    3 C28  N30  C17
CONECT      N30    2 C29  C12
CONECT      C12    3 C1   N30  C2
CONECT      C2     3 N3   C12  C5
CONECT      C5     4 C7   C6   C8   C2
CONECT      C17    3 C18  C16  C29
CONECT      C15    3 C16  C14  H27
CONECT      C14    3 C13  C15  N19
CONECT      N19    3 C20  C14  C23
CONECT      C23    3 N19  C24  N22
CONECT      C24    4 C23  H28  H29  H30
CONECT      N22    2 C21  C23
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C13
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C18
CONECT      H16    1 C16
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 O25
CONECT      H22    1 N27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H27    1 C15
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C24
END   
HET    1L6             59
HETNAM     1L6 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methy
HETNAM   2 1L6 l-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1
HETNAM   3 1L6 ,4]diazepin-8(1H)-one
FORMUL      1L6    C23 H28 N6 O2

RESIDUE   1L7     33
CONECT      C10    3 C13  C09  C11
CONECT      N12    1 C11
CONECT      C13    3 C10  C14  H2
CONECT      C15    3 C14  C16  H4
CONECT      C01    3 C02  C06  H5
CONECT      C02    3 C01  C03  H6
CONECT      C03    3 C02  C04  H7
CONECT      C04    3 C03  C05  H8
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H9
CONECT      C07    4 C05  N08  H10  H11
CONECT      N08    3 C07  C09  H12
CONECT      C09    3 C10  N08  O20
CONECT      C11    2 C10  N12
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H14
CONECT      C19    3 C14  C18  H15
CONECT      O20    1 C09
CONECT      H2     1 C13
CONECT      H4     1 C15
CONECT      H5     1 C01
CONECT      H6     1 C02
CONECT      H7     1 C03
CONECT      H8     1 C04
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 N08
CONECT      H13    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1L7             33
HETNAM     1L7 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
FORMUL      1L7    C16 H13 N3 O1

RESIDUE   1L8     59
CONECT      FAE    1 CBG
CONECT      CBG    4 FAE  FAF  FAG  CBB
CONECT      FAF    1 CBG
CONECT      FAG    1 CBG
CONECT      CBB    3 CBG  CD2  CAJ
CONECT      CD2    3 CBB  CG   H1
CONECT      CAJ    3 CBB  CAH  H2
CONECT      CAH    3 CAJ  CD1  H3
CONECT      CD1    3 CAH  CG   H4
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H5   H6
CONECT      CA     4 CB   C    N    H7
CONECT      C      3 CA   O    NBF
CONECT      O      1 C
CONECT      NBF    3 C    CAR  CAS
CONECT      CAR    4 NBF  CAN  H8   H9
CONECT      CAN    4 CAR  CAO  H10  H11
CONECT      CAO    4 CAN  CAS  H12  H13
CONECT      CAS    4 NBF  CAO  H14  H15
CONECT      N      3 CA   SBH  H16
CONECT      SBH    4 N    OAB  OAC  CBC
CONECT      OAB    1 SBH
CONECT      OAC    1 SBH
CONECT      CBC    3 SBH  CAM  CAL
CONECT      CAM    3 CBC  CBA  H17
CONECT      CBA    3 CAM  CAQ  CBD
CONECT      CAQ    4 CBA  CAP  H18  H19
CONECT      CAP    4 CAQ  NAV  H20  H21
CONECT      NAV    3 CAP  CAT  H22
CONECT      CAT    4 NAV  CBD  H24  H25
CONECT      CBD    3 CBA  CAT  CAZ
CONECT      CAZ    3 CBD  FAD  CAL
CONECT      FAD    1 CAZ
CONECT      CAL    3 CBC  CAZ  H26
CONECT      H1     1 CD2
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CD1
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CA
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAS
CONECT      H15    1 CAS
CONECT      H16    1 N
CONECT      H17    1 CAM
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 NAV
CONECT      H24    1 CAT
CONECT      H25    1 CAT
CONECT      H26    1 CAL
END   
HET    1L8             59
HETNAM     1L8 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(triflu
HETNAM   2 1L8 oromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquin
HETNAM   3 1L8 oline-6-sulfonamide
FORMUL      1L8    C23 H25 F4 N3 O3 S1

RESIDUE   1L9    173
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  CAX  H4   H5
CONECT      CAX    4 CAY  CAW  H6   H7
CONECT      CAW    4 CAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAM  H26  H27
CONECT      CAM    4 CAN  CAL  H28  H29
CONECT      CAL    4 CAM  CAK  H30  H31
CONECT      CAK    4 CAL  CAJ  H32  H33
CONECT      CAJ    4 CAK  CAI  H34  H35
CONECT      CAI    4 CAJ  CAH  H36  H37
CONECT      CAH    4 CAI  CAG  H38  H39
CONECT      CAG    4 CAH  CAF  H40  H41
CONECT      CAF    4 CAG  CAE  H42  H43
CONECT      CAE    4 CAF  CAD  H44  H45
CONECT      CAD    4 CAE  CAC  H46  H47
CONECT      CAC    4 CAD  CAB  H48  H49
CONECT      CAB    4 CAC  CAA  H50  H51
CONECT      CAA    3 CAB  OAA  N2
CONECT      OAA    1 CAA
CONECT      N2     3 CAA  C2   H52
CONECT      C2     4 N2   C3   C1   H53
CONECT      C3     4 C2   O3   C4   H54
CONECT      O3     2 C3   H55
CONECT      C4     4 C3   O4   C5   H56
CONECT      O4     2 C4   H57
CONECT      C5     4 C4   C6   H58  H59
CONECT      C6     4 C5   C7   H60  H61
CONECT      C7     4 C6   C8   H62  H63
CONECT      C8     4 C7   C9   H64  H65
CONECT      C9     4 C8   C10  H66  H67
CONECT      C10    4 C9   C11  H68  H69
CONECT      C11    4 C10  C12  H70  H71
CONECT      C12    4 C11  C13  H72  H73
CONECT      C13    4 C12  C14  H74  H75
CONECT      C14    4 C13  C15  H76  H77
CONECT      C15    4 C14  C16  H78  H79
CONECT      C16    4 C15  C17  H80  H81
CONECT      C17    4 C16  C18  H82  H83
CONECT      C18    4 C17  H84  H85  H86
CONECT      C1     4 C2   O1A  H87  H88
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H89
CONECT      O6A    2 C1A  C5M
CONECT      C2A    4 C1A  O2A  C3A  H90
CONECT      O2A    2 C2A  H91
CONECT      C3A    4 C2A  O3A  C4A  H92
CONECT      O3A    2 C3A  H93
CONECT      C4A    4 C3A  O4A  C5M  H94
CONECT      O4A    2 C4A  H95
CONECT      C5M    4 O6A  C4A  C6A  H96
CONECT      C6A    4 C5M  OAZ  H97  H98
CONECT      OAZ    2 C6A  CCI
CONECT      CCI    3 OAZ  OCK  NCJ
CONECT      OCK    1 CCI
CONECT      NCJ    3 CCI  CCU  H99
CONECT      CCU    3 NCJ  CCL  CCT
CONECT      CCL    3 CCU  CCQ H100
CONECT      CCQ    3 CCL  CCR H101
CONECT      CCR    3 CCQ  CL1  CCS
CONECT      CL1    1 CCR
CONECT      CCS    3 CCR  CCT H102
CONECT      CCT    3 CCU  CCS H103
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAJ
CONECT      H35    1 CAJ
CONECT      H36    1 CAI
CONECT      H37    1 CAI
CONECT      H38    1 CAH
CONECT      H39    1 CAH
CONECT      H40    1 CAG
CONECT      H41    1 CAG
CONECT      H42    1 CAF
CONECT      H43    1 CAF
CONECT      H44    1 CAE
CONECT      H45    1 CAE
CONECT      H46    1 CAD
CONECT      H47    1 CAD
CONECT      H48    1 CAC
CONECT      H49    1 CAC
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 N2
CONECT      H53    1 C2
CONECT      H54    1 C3
CONECT      H55    1 O3
CONECT      H56    1 C4
CONECT      H57    1 O4
CONECT      H58    1 C5
CONECT      H59    1 C5
CONECT      H60    1 C6
CONECT      H61    1 C6
CONECT      H62    1 C7
CONECT      H63    1 C7
CONECT      H64    1 C8
CONECT      H65    1 C8
CONECT      H66    1 C9
CONECT      H67    1 C9
CONECT      H68    1 C10
CONECT      H69    1 C10
CONECT      H70    1 C11
CONECT      H71    1 C11
CONECT      H72    1 C12
CONECT      H73    1 C12
CONECT      H74    1 C13
CONECT      H75    1 C13
CONECT      H76    1 C14
CONECT      H77    1 C14
CONECT      H78    1 C15
CONECT      H79    1 C15
CONECT      H80    1 C16
CONECT      H81    1 C16
CONECT      H82    1 C17
CONECT      H83    1 C17
CONECT      H84    1 C18
CONECT      H85    1 C18
CONECT      H86    1 C18
CONECT      H87    1 C1
CONECT      H88    1 C1
CONECT      H89    1 C1A
CONECT      H90    1 C2A
CONECT      H91    1 O2A
CONECT      H92    1 C3A
CONECT      H93    1 O3A
CONECT      H94    1 C4A
CONECT      H95    1 O4A
CONECT      H96    1 C5M
CONECT      H97    1 C6A
CONECT      H98    1 C6A
CONECT      H99    1 NCJ
CONECT     H100    1 CCL
CONECT     H101    1 CCQ
CONECT     H102    1 CCS
CONECT     H103    1 CCT
END   
HET    1L9            173
HETNAM     1L9 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha
HETNAM   2 1L9 -D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]he
HETNAM   3 1L9 xacosanamide
FORMUL      1L9    C57 H103 Cl1 N2 O10

RESIDUE   1LA    172
CONECT      CAZ    4 CAY  H1   H2   H3
CONECT      CAY    4 CAZ  CAX  H4   H5
CONECT      CAX    4 CAY  CAW  H6   H7
CONECT      CAW    4 CAX  CAV  H8   H9
CONECT      CAV    4 CAW  CAU  H10  H11
CONECT      CAU    4 CAV  CAT  H12  H13
CONECT      CAT    4 CAU  CAS  H14  H15
CONECT      CAS    4 CAT  CAR  H16  H17
CONECT      CAR    4 CAS  CAQ  H18  H19
CONECT      CAQ    4 CAR  CAP  H20  H21
CONECT      CAP    4 CAQ  CAO  H22  H23
CONECT      CAO    4 CAP  CAN  H24  H25
CONECT      CAN    4 CAO  CAM  H26  H27
CONECT      CAM    4 CAN  CAL  H28  H29
CONECT      CAL    4 CAM  CAK  H30  H31
CONECT      CAK    4 CAL  CAJ  H32  H33
CONECT      CAJ    4 CAK  CAI  H34  H35
CONECT      CAI    4 CAJ  CAH  H36  H37
CONECT      CAH    4 CAI  CAG  H38  H39
CONECT      CAG    4 CAH  CAF  H40  H41
CONECT      CAF    4 CAG  CAE  H42  H43
CONECT      CAE    4 CAF  CAD  H44  H45
CONECT      CAD    4 CAE  CAC  H46  H47
CONECT      CAC    4 CAD  CAB  H48  H49
CONECT      CAB    4 CAC  CAA  H50  H51
CONECT      CAA    3 CAB  OAA  N2
CONECT      OAA    1 CAA
CONECT      N2     3 CAA  C2   H52
CONECT      C2     4 N2   C3   C1   H53
CONECT      C3     4 C2   O3   C4   H54
CONECT      O3     2 C3   H55
CONECT      C4     4 C3   O4   C5   H56
CONECT      O4     2 C4   H57
CONECT      C5     4 C4   C6   H58  H59
CONECT      C6     4 C5   C7   H60  H61
CONECT      C7     4 C6   C8   H62  H63
CONECT      C8     4 C7   C9   H64  H65
CONECT      C9     4 C8   C10  H66  H67
CONECT      C10    4 C9   C11  H68  H69
CONECT      C11    4 C10  C12  H70  H71
CONECT      C12    4 C11  C13  H72  H73
CONECT      C13    4 C12  C14  H74  H75
CONECT      C14    4 C13  C15  H76  H77
CONECT      C15    4 C14  C16  H78  H79
CONECT      C16    4 C15  C17  H80  H81
CONECT      C17    4 C16  C18  H82  H83
CONECT      C18    4 C17  H84  H85  H86
CONECT      C1     4 C2   O1A  H87  H88
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H89
CONECT      O6A    2 C1A  C5M
CONECT      C2A    4 C1A  O2A  C3A  H90
CONECT      O2A    2 C2A  H91
CONECT      C3A    4 C2A  O3A  C4A  H92
CONECT      O3A    2 C3A  H93
CONECT      C4A    4 C3A  O4A  C5M  H94
CONECT      O4A    2 C4A  H95
CONECT      C5M    4 O6A  C4A  C6A  H96
CONECT      C6A    4 C5M  OAZ  H97  H98
CONECT      OAZ    2 C6A  CCI
CONECT      CCI    3 OAZ  OCK  NCJ
CONECT      OCK    1 CCI
CONECT      NCJ    3 CCI  CCU  H99
CONECT      CCU    3 NCJ  CCL  CCT
CONECT      CCL    3 CCU  CCQ H100
CONECT      CCQ    3 CCL  N   H101
CONECT      N      2 CCQ  CCS
CONECT      CCS    3 N    CCT H102
CONECT      CCT    3 CCU  CCS H103
CONECT      H1     1 CAZ
CONECT      H2     1 CAZ
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAY
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAW
CONECT      H9     1 CAW
CONECT      H10    1 CAV
CONECT      H11    1 CAV
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H32    1 CAK
CONECT      H33    1 CAK
CONECT      H34    1 CAJ
CONECT      H35    1 CAJ
CONECT      H36    1 CAI
CONECT      H37    1 CAI
CONECT      H38    1 CAH
CONECT      H39    1 CAH
CONECT      H40    1 CAG
CONECT      H41    1 CAG
CONECT      H42    1 CAF
CONECT      H43    1 CAF
CONECT      H44    1 CAE
CONECT      H45    1 CAE
CONECT      H46    1 CAD
CONECT      H47    1 CAD
CONECT      H48    1 CAC
CONECT      H49    1 CAC
CONECT      H50    1 CAB
CONECT      H51    1 CAB
CONECT      H52    1 N2
CONECT      H53    1 C2
CONECT      H54    1 C3
CONECT      H55    1 O3
CONECT      H56    1 C4
CONECT      H57    1 O4
CONECT      H58    1 C5
CONECT      H59    1 C5
CONECT      H60    1 C6
CONECT      H61    1 C6
CONECT      H62    1 C7
CONECT      H63    1 C7
CONECT      H64    1 C8
CONECT      H65    1 C8
CONECT      H66    1 C9
CONECT      H67    1 C9
CONECT      H68    1 C10
CONECT      H69    1 C10
CONECT      H70    1 C11
CONECT      H71    1 C11
CONECT      H72    1 C12
CONECT      H73    1 C12
CONECT      H74    1 C13
CONECT      H75    1 C13
CONECT      H76    1 C14
CONECT      H77    1 C14
CONECT      H78    1 C15
CONECT      H79    1 C15
CONECT      H80    1 C16
CONECT      H81    1 C16
CONECT      H82    1 C17
CONECT      H83    1 C17
CONECT      H84    1 C18
CONECT      H85    1 C18
CONECT      H86    1 C18
CONECT      H87    1 C1
CONECT      H88    1 C1
CONECT      H89    1 C1A
CONECT      H90    1 C2A
CONECT      H91    1 O2A
CONECT      H92    1 C3A
CONECT      H93    1 O3A
CONECT      H94    1 C4A
CONECT      H95    1 O4A
CONECT      H96    1 C5M
CONECT      H97    1 C6A
CONECT      H98    1 C6A
CONECT      H99    1 NCJ
CONECT     H100    1 CCL
CONECT     H101    1 CCQ
CONECT     H102    1 CCS
CONECT     H103    1 CCT
END   
HET    1LA            172
HETNAM     1LA N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbam
HETNAM   2 1LA oyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexaco
HETNAM   3 1LA sanamide
FORMUL      1LA    C56 H103 N3 O10

RESIDUE   1LB     26
CONECT      C01    4 C02  C04  C07 H011
CONECT      C02    2 C01  N03
CONECT      N03    1 C02
CONECT      C04    3 C01  N05  O06
CONECT      N05    3 C04 H051 H052
CONECT      O06    1 C04
CONECT      C07    4 C01  C08 H071 H072
CONECT      C08    3 C07  C09  C16
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  N12  C15
CONECT      N12    3 C11  N13 H121
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  C15 H141
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C08  C15 H161
CONECT     H011    1 C01
CONECT     H051    1 N05
CONECT     H052    1 N05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H141    1 C14
CONECT     H161    1 C16
END   
HET    1LB             26
HETNAM     1LB (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
FORMUL      1LB    C11 H10 N4 O1

RESIDUE   1LC     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C16
CONECT      C03    3 C02  C04  C15
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06  C13
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08  C10 H071
CONECT      C08    2 C07  N09
CONECT      N09    1 C08
CONECT      C10    3 C07  N11  O12
CONECT      N11    3 C10 H112 H111
CONECT      O12    1 C10
CONECT      C13    3 C05  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C03  C14 H151
CONECT      C16    3 C02  C17  C24
CONECT      C17    3 C16  N18 H171
CONECT      N18    3 C17  C19 H181
CONECT      C19    3 N18  N20  C24
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22 H211
CONECT      C22    3 C21  C23  H1
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C16  C19  C23
CONECT     H041    1 C04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H112    1 N11
CONECT     H111    1 N11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 N18
CONECT     H211    1 C21
CONECT      H1     1 C22
CONECT     H231    1 C23
END   
HET    1LC             38
HETNAM     1LC (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbony
HETNAM   2 1LC l)phenyl]propanamide
FORMUL      1LC    C18 H14 N4 O2

RESIDUE   1LE     61
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C09
CONECT      N03    3 C02  C04 H031
CONECT      C04    4 N03  C05  C06  C07
CONECT      C05    4 C04 H052 H053 H051
CONECT      C06    4 C04 H063 H061 H062
CONECT      C07    4 C04  O08 H071 H072
CONECT      O08    2 C07 H081
CONECT      C09    4 C02  C10  C12 H091
CONECT      C10    2 C09  N11
CONECT      N11    1 C10
CONECT      C12    4 C09  C13 H121 H122
CONECT      C13    3 C12  C14  C33
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  N17  C32
CONECT      N17    3 C16  N18 H171
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C20  C32
CONECT      C20    3 C19  C21  C31
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H242 H243 H241
CONECT      C25    3 C22  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H272 H273 H271
CONECT      C28    3 C25  O29  C31
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H302 H303 H301
CONECT      C31    3 C20  C28 H311
CONECT      C32    3 C16  C19  C33
CONECT      C33    3 C13  C32 H331
CONECT     H031    1 N03
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT     H051    1 C05
CONECT     H063    1 C06
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 O08
CONECT     H091    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 N17
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H241    1 C24
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H271    1 C27
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H331    1 C33
END   
HET    1LE             61
HETNAM     1LE (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3,
HETNAM   2 1LE 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide
FORMUL      1LE    C24 H28 N4 O5

RESIDUE   1LF     52
CONECT      N1     3 C11  C12  H1
CONECT      C10    4 N05  C09  H2   H3
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  C16  H4
CONECT      C17    3 C16  C18  H5
CONECT      C01    4 N01  H6   H7   H8
CONECT      N01    3 C01  C02  H9
CONECT      C02    3 N01  N02  N04
CONECT      N02    2 C02  C03
CONECT      C03    3 N02  C04  N03
CONECT      C04    4 C03  H10  H11  H12
CONECT      N03    2 C03  C05
CONECT      C05    3 N03  N04  N05
CONECT      N04    2 C02  C05
CONECT      N05    3 C10  C05  C06
CONECT      C06    4 N05  C07  H13  H14
CONECT      C07    4 C06  C08  H15  H16
CONECT      C08    4 C07  C09  C11  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      C11    3 N1   C08  O1
CONECT      O1     1 C11
CONECT      C12    4 N1   C13  H20  H21
CONECT      C14    3 C13  C15  H22
CONECT      C16    3 C15  C17  H23
CONECT      C18    3 C13  C17  C1
CONECT      C1     4 C18  F01  F02  F
CONECT      F01    1 C1
CONECT      F02    1 C1
CONECT      F      1 C1
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 N01
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C04
CONECT      H13    1 C06
CONECT      H14    1 C06
CONECT      H15    1 C07
CONECT      H16    1 C07
CONECT      H17    1 C08
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C16
END   
HET    1LF             52
HETNAM     1LF 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(t
HETNAM   2 1LF rifluoromethyl)benzyl]piperidine-4-carboxamide
FORMUL      1LF    C19 H23 F3 N6 O1

RESIDUE   1LG     50
CONECT      C4     4 C1   C9   H41  H42
CONECT      C5     3 C2   S7   N10
CONECT      C6     2 C2   N11
CONECT      C8     4 C3   C12  H81  H82
CONECT      C13    3 N10  C14  O15
CONECT      C17    3 C14  C19 CL20
CONECT      C22    3 C18  C19 CL26
CONECT      C28    4 N23  C30 H281 H282
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   S7
CONECT      S7     2 C5   C3
CONECT      C9     4 C4   C12  H91  H92
CONECT      N10    3 C5   C13  H10
CONECT      N11    1 C6
CONECT      C12    4 C8   C9  H121 H122
CONECT      C14    3 C13  C17  C16
CONECT      O15    1 C13
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C22  C16  S21
CONECT      C19    3 C17  C22  H19
CONECT     CL20    1 C17
CONECT      S21    4 C18  N23  O24  O25
CONECT      N23    3 C28  S21  C27
CONECT      O24    1 S21
CONECT      O25    1 S21
CONECT     CL26    1 C22
CONECT      C27    4 N23  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C29  C30
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    1LG             50
HETNAM     1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE
HETNAM   2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
FORMUL      1LG    C20 H19 Cl2 N3 O4 S2

RESIDUE   1LH     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N5   C21  H3
CONECT      N5     4 C3   C8   HN5 HN5A
CONECT      C8     4 N5   C10  C11  H8
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    4 C16 HN17 HN1A HN1B
CONECT      C21    3 C3   C22  C34
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  CL2  C26
CONECT      CL2    1 C24
CONECT      C26    3 C24  O27  C34
CONECT      O27    2 C26  C28
CONECT      C28    3 O27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C21  C26  F35
CONECT      F35    1 C34
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN1B    1 N17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    1LH             57
HETNAM     1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fl
HETNAM   2 1LH uoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
FORMUL      1LH    C21 H29 Cl1 F1 N3 O2 2+

RESIDUE   1LI     72
CONECT      C4     3 N6   O5   C3
CONECT      C7     4 C17  C31  O18  H7
CONECT      C8     4 C9   C31  H8   H8A
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 F16  C14  C12
CONECT      C17    4 C7   N19  H17 H17A
CONECT      C20    4 C21  C24  N19  C32
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C34  H22 H22A
CONECT      C24    3 C20  C28  C23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C24  C27  H28
CONECT      F16    1 C13
CONECT      C14    3 C13  C9   H14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  F15
CONECT      F15    1 C11
CONECT      C9     3 C8   C10  C14
CONECT      C31    4 C7   C8   N6   H31
CONECT      N6     3 C4   C31  HN6
CONECT      O5     1 C4
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      O18    2 C7  HO18
CONECT      N19    3 C17  C20 HN19
CONECT      C34    4 C22  C33  H34 H34A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C20  C33  H32 H32A
CONECT      C23    3 C24  C25  H23
CONECT      C27    3 C26  C28  C29
CONECT      C25    3 C26  C23  H25
CONECT      C29    4 C27  C30  C2   C1
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C2     4 C29  H2   H2A  H2B
CONECT      C1     4 C29  H1   H1A  H1B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H31    1 C31
CONECT      HN6    1 N6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT     HO18    1 O18
CONECT     HN19    1 N19
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    1LI             72
HETNAM     1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-
HETNAM   2 1LI 1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
FORMUL      1LI    C28 H38 F2 N2 O2

RESIDUE   1LJ     45
CONECT      C4     3 C5   C3   S7
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C10    3 C15  S7   C11
CONECT      C13    3 C12  C14  N16
CONECT      C15    3 C10  C14  H3
CONECT      C17    3 N16  O18  N19
CONECT      C20    4 C21  N19  H4   H5
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H6
CONECT      C24    3 C23  N25  N27
CONECT      C26    3 C21  N25  H7
CONECT      C1     3 C6   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      S7     4 C4   C10  O8   O9
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H13
CONECT      N16    3 C13  C17  H14
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H15
CONECT      C23    3 C22  C24  H16
CONECT      N25    2 C24  C26
CONECT      N27    3 C24  H17  H18
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C15
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C26
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 N16
CONECT      H15    1 N19
CONECT      H16    1 C23
CONECT      H17    1 N27
CONECT      H18    1 N27
END   
HET    1LJ             45
HETNAM     1LJ 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)ph
HETNAM   2 1LJ enyl]urea
FORMUL      1LJ    C19 H18 N4 O3 S1

RESIDUE   1LL     45
CONECT      C4     4 C5   C3   O4   H1
CONECT      C5     4 C4   C6   O5   H2
CONECT      C6     4 C5   O6   H3   H4
CONECT      O2     2 C2   H5
CONECT      C2     4 O2   C3   C1   H6
CONECT      C3     4 C4   C2   O3   H7
CONECT      O3     2 C3   H8
CONECT      O4     2 C4   H9
CONECT      O6     2 C6   H10
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SAW  H11
CONECT      SAW    2 C1   CAL
CONECT      CAL    4 SAW  OAM  CAQ  H12
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAU  CAO  H13
CONECT      CAU    4 CAN  OAV  H14  H15
CONECT      OAV    2 CAU  H16
CONECT      CAO    4 CAN  OAT  CAP  H17
CONECT      OAT    2 CAO  H18
CONECT      CAP    4 CAO  OAS  CAQ  H19
CONECT      OAS    2 CAP  H20
CONECT      CAQ    4 CAL  CAP  OAR  H21
CONECT      OAR    2 CAQ  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 O2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 O4
CONECT      H10    1 O6
CONECT      H11    1 C1
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 CAU
CONECT      H15    1 CAU
CONECT      H16    1 OAV
CONECT      H17    1 CAO
CONECT      H18    1 OAT
CONECT      H19    1 CAP
CONECT      H20    1 OAS
CONECT      H21    1 CAQ
CONECT      H22    1 OAR
END   
HET    1LL             45
HETSYN     1LL beta-D-talopyranosyl 1-thio-beta-D-talopyranoside
HETNAM     1LL thioditaloside
FORMUL      1LL    C12 H22 O10 S1

RESIDUE   1LM     19
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N10
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H4
CONECT      C07    3 C05  C08  N11
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  N10  H6
CONECT      N10    2 C04  C09
CONECT      N11    3 C07  H7   H8
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 N11
CONECT      H8     1 N11
END   
HET    1LM             19
HETNAM     1LM quinolin-4-amine
FORMUL      1LM    C9 H8 N2

RESIDUE   1LN     21
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  H3
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  C06  N07
CONECT      C06    3 C01  C05  H4
CONECT      N07    3 C05  H5   H6
CONECT      C08    4 N04  C09  H7   H8
CONECT      C09    4 C08  O10  H9   H10
CONECT      O10    2 C09  H11
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 N07
CONECT      H7     1 C08
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 O10
END   
HET    1LN             21
HETNAM     1LN 2-(2-aminopyridin-1-ium-1-yl)ethanol
FORMUL      1LN    C7 H11 N2 O1 1+

RESIDUE   1LP     20
CONECT      O2     1 C1
CONECT      C1     3 O2   C2  H1C1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    1LP             20
HETSYN     1LP (2S)-2-PHENYLPROPANAL
HETNAM     1LP TRANYLCYPROMINE
FORMUL      1LP    C9 H10 O1

RESIDUE   1LQ     18
CONECT      CAE    3 CAB  C4   H1
CONECT      CAB    3 CAE  CAC  H2
CONECT      CAC    3 CAB  CAF  H3
CONECT      CAF    3 CAC  C5   H4
CONECT      C5     3 CAF  C4   C6
CONECT      C4     3 CAE  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H5
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAA
CONECT      NAA    3 C6   H6   H7
CONECT      H1     1 CAE
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAF
CONECT      H5     1 C2
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    1LQ             18
HETNAM     1LQ quinazolin-4-amine
FORMUL      1LQ    C8 H7 N3

RESIDUE   1LS     48
CONECT      C4     3 C3   N5   H1
CONECT      C6     3 C1   N5   H2
CONECT      C7     4 C3   N8   H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C15    3 C14  C16  S18
CONECT      C17    3 C12  C16  H6
CONECT      C22    4 N21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 N21  C25  H11  H12
CONECT      C1     3 C6   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C4   C7   C2
CONECT      N5     2 C4   C6
CONECT      N8     3 C7   C9   H15
CONECT      C9     3 N8   S10  N11
CONECT      S10    1 C9
CONECT      N11    3 C9   C12  H16
CONECT      C12    3 C13  C17  N11
CONECT      C14    3 C13  C15  H17
CONECT      C16    3 C15  C17  H18
CONECT      S18    4 C15  O19  O20  N21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N21    3 C22  C26  S18
CONECT      C23    4 C22  C24  H19  H20
CONECT      C25    4 C24  C26  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 N8
CONECT      H16    1 N11
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C25
END   
HET    1LS             48
HETNAM     1LS 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmet
HETNAM   2 1LS hyl)thiourea
FORMUL      1LS    C18 H22 N4 O2 S2

RESIDUE   1LU     21
CONECT      OS     2 CA   HOS
CONECT      CA     4 OS   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HOS    1 OS
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    1LU             21
HETNAM     1LU (2S)-2-hydroxy-4-methyl-pentanoic acid
FORMUL      1LU    C6 H12 O3

RESIDUE   1LW     26
CONECT      C01    3 C02  C05 H011
CONECT      C02    3 C01  S03 H021
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  N09
CONECT      C05    3 C01  C04  C06
CONECT      C06    3 C05  C07  N14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  N09  C10
CONECT      N09    2 C04  C08
CONECT      C10    4 C08  C11 H101 H102
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C07  C12 H132 H131
CONECT      N14    3 C06 H142 H141
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 N14
CONECT     H141    1 N14
END   
HET    1LW             26
HETNAM     1LW 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine
FORMUL      1LW    C11 H12 N2 S1

RESIDUE   1LX     17
CONECT      C01    3 C02  C09  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  N10
CONECT      N04    3 C03  C05  C08
CONECT      C05    3 N04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      N07    2 C06  C08
CONECT      C08    3 N04  N07  C09
CONECT      C09    3 C01  C08  H5
CONECT      N10    3 C03  H6   H7
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 C09
CONECT      H6     1 N10
CONECT      H7     1 N10
END   
HET    1LX             17
HETNAM     1LX imidazo[1,2-a]pyridin-5-amine
FORMUL      1LX    C7 H7 N3

RESIDUE   1LY     17
CONECT      CAC    3 CAD  CAH  H1
CONECT      CAD    3 CAC  CAI  H2
CONECT      CAI    3 CAD  NAG  NAJ
CONECT      NAG    2 CAI  CAB
CONECT      CAB    3 NAG  CAE  H3
CONECT      CAE    3 CAB  NAJ  H4
CONECT      NAJ    3 CAI  CAE  CAF
CONECT      CAF    3 NAJ  CAH  H5
CONECT      CAH    3 CAC  CAF  NAA
CONECT      NAA    3 CAH  H6   H7
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAB
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 NAA
CONECT      H7     1 NAA
END   
HET    1LY             17
HETNAM     1LY imidazo[1,2-a]pyridin-6-amine
FORMUL      1LY    C7 H7 N3

RESIDUE   1LZ     19
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  N03  H2
CONECT      N03    3 C02  C04  H3
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C01  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    3 C04  C08  H5
CONECT      C10    4 C08  O11  H6   H7
CONECT      O11    2 C10  H8
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 N03
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 O11
END   
HET    1LZ             19
HETNAM     1LZ 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol
FORMUL      1LZ    C8 H8 N2 O1

RESIDUE   1M0     75
CONECT      CBK    3 CBL  CBI  H1
CONECT      CBL    3 CBK  CBM  H2
CONECT      CBM    3 CBL  CBN  H3
CONECT      CBN    3 CBM  CBO  H4
CONECT      CBO    3 CBN  CBI  H5
CONECT      CBI    3 CBK  CBO  CBH
CONECT      CBH    4 CBI  NBC  H6   H7
CONECT      NBC    3 CBH  CBB  CAY
CONECT      CBB    3 NBC  CBG  CBA
CONECT      CBG    3 CBB  CBF  H8
CONECT      CBF    3 CBG  CBE  H9
CONECT      CBE    3 CBF  CBD  H10
CONECT      CBD    3 CBE  CBA  H11
CONECT      CBA    3 CBB  CBD  NAZ
CONECT      NAZ    2 CBA  CAY
CONECT      CAY    3 NBC  NAZ  CAV
CONECT      CAV    3 CAY  CAU  CAW
CONECT      CAU    3 CAV  CAT  H12
CONECT      CAT    3 CAU  CAS  H13
CONECT      CAW    3 CAV  CAX  H14
CONECT      CAX    3 CAW  CAS  H15
CONECT      CAS    3 CAT  CAX  OAR
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    4 OAR  CAJ  H16  H17
CONECT      CAJ    4 CAQ  CBJ  NAI  H18
CONECT      CBJ    4 CAJ  CBP  H19  H20
CONECT      CBP    3 CBJ  CBQ  H21
CONECT      CBQ    3 CBP  H23  H24
CONECT      NAI    3 CAJ  CAE  CAH
CONECT      CAE    3 NAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H26
CONECT      CAA    3 CAF  CAB  H27
CONECT      CAB    3 CAA  CAC  H28
CONECT      CAC    3 CAB  CAD  H29
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAI  NAG  CAK
CONECT      CAK    3 CAH  CAL  CAP
CONECT      CAL    3 CAK  CAM  H30
CONECT      CAM    3 CAL  CAN  H31
CONECT      CAN    3 CAM  CAO  H32
CONECT      CAO    3 CAN  CAP  H33
CONECT      CAP    3 CAK  CAO  H34
CONECT      H1     1 CBK
CONECT      H2     1 CBL
CONECT      H3     1 CBM
CONECT      H4     1 CBN
CONECT      H5     1 CBO
CONECT      H6     1 CBH
CONECT      H7     1 CBH
CONECT      H8     1 CBG
CONECT      H9     1 CBF
CONECT      H10    1 CBE
CONECT      H11    1 CBD
CONECT      H12    1 CAU
CONECT      H13    1 CAT
CONECT      H14    1 CAW
CONECT      H15    1 CAX
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAJ
CONECT      H19    1 CBJ
CONECT      H20    1 CBJ
CONECT      H21    1 CBP
CONECT      H23    1 CBQ
CONECT      H24    1 CBQ
CONECT      H26    1 CAF
CONECT      H27    1 CAA
CONECT      H28    1 CAB
CONECT      H29    1 CAC
CONECT      H30    1 CAL
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAO
CONECT      H34    1 CAP
END   
HET    1M0             75
HETNAM     1M0 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)p
HETNAM   2 1M0 ent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
FORMUL      1M0    C38 H32 N4 O1

RESIDUE   1M1     37
CONECT      CAS    3 CAT  CAR  H1
CONECT      CAT    3 CAS  CAU  H2
CONECT      CAU    3 CAT  CAV  H3
CONECT      CAV    3 CAU  NAW  H4
CONECT      NAW    2 CAV  CAR
CONECT      CAR    3 CAS  NAW  CAQ
CONECT      CAQ    4 CAR  NAE  NAP  H5
CONECT      NAE    3 CAQ  CAD  CAA
CONECT      CAD    3 NAE  CAI  CAC
CONECT      CAI    3 CAD  CAH  H6
CONECT      CAH    3 CAI  CAG  H7
CONECT      CAG    3 CAH  CAF  H8
CONECT      CAF    3 CAG  CAC  H9
CONECT      CAC    3 CAD  CAF  NAB
CONECT      NAB    2 CAC  CAA
CONECT      CAA    3 NAE  NAB  CAJ
CONECT      CAJ    3 CAA  CAK  CAO
CONECT      CAK    3 CAJ  CAL  H10
CONECT      CAL    3 CAK  CAM  H11
CONECT      CAM    3 CAL  CAN  H12
CONECT      CAN    3 CAM  CAO  H13
CONECT      CAO    3 CAJ  CAN  NAP
CONECT      NAP    3 CAQ  CAO  H14
CONECT      H1     1 CAS
CONECT      H2     1 CAT
CONECT      H3     1 CAU
CONECT      H4     1 CAV
CONECT      H5     1 CAQ
CONECT      H6     1 CAI
CONECT      H7     1 CAH
CONECT      H8     1 CAG
CONECT      H9     1 CAF
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 NAP
END   
HET    1M1             37
HETNAM     1M1 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quin
HETNAM   2 1M1 azoline
FORMUL      1M1    C19 H14 N4

RESIDUE   1M2     20
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  N04  N11
CONECT      N04    3 C03  C05  H5
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C05  C09  N11
CONECT      N11    2 C03  C10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 N04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C09
END   
HET    1M2             20
HETNAM     1M2 N-methyl-1H-benzimidazol-2-amine
FORMUL      1M2    C8 H9 N3

RESIDUE   1M3     71
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N7   C21
CONECT      O1     1 S1
CONECT      N7     3 S1   C23  H1
CONECT      C23    4 N7   C26  C25  C24
CONECT      C26    4 C23  H2   H3   H4
CONECT      C25    4 C23  H5   H6   H7
CONECT      C24    4 C23  H8   H9   H10
CONECT      C21    3 S1   C20  C22
CONECT      C20    3 C21  C19  H11
CONECT      C19    3 C20  C18  H12
CONECT      C18    3 C19  C17  H13
CONECT      C22    3 C21  C17  H14
CONECT      C17    3 C18  C22  N1
CONECT      N1     3 C17  C1   H15
CONECT      C1     3 N1   N3   C2
CONECT      N3     2 C1   C4
CONECT      C4     3 N3   N2   N4
CONECT      N2     2 C4   C3
CONECT      C3     3 N2   C2   H16
CONECT      C2     3 C1   C3   C5
CONECT      C5     4 C2   H17  H18  H19
CONECT      N4     3 C4   C6   H20
CONECT      C6     3 N4   C11  C7
CONECT      C11    3 C6   C10  H21
CONECT      C10    3 C11  C9   H22
CONECT      C9     3 C10  C8   N5
CONECT      C8     3 C9   C7   H23
CONECT      C7     3 C6   C8   H24
CONECT      N5     3 C9   C15  C12
CONECT      C15    4 N5   C14  H25  H26
CONECT      C14    4 C15  N6   H27  H28
CONECT      N6     3 C14  C16  C13
CONECT      C16    4 N6   H30  H31  H32
CONECT      C13    4 N6   C12  H33  H34
CONECT      C12    4 N5   C13  H35  H36
CONECT      H1     1 N7
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C25
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C22
CONECT      H15    1 N1
CONECT      H16    1 C3
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C5
CONECT      H20    1 N4
CONECT      H21    1 C11
CONECT      H22    1 C10
CONECT      H23    1 C8
CONECT      H24    1 C7
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C13
CONECT      H34    1 C13
CONECT      H35    1 C12
CONECT      H36    1 C12
END   
HET    1M3             71
HETNAM     1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl
HETNAM   2 1M3 )phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
FORMUL      1M3    C26 H35 N7 O2 S1

RESIDUE   1M4     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   C8   C11  N14
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   O10  C18  C19
CONECT      O10    2 C2   C9
CONECT      C11    3 C7   N12  O15
CONECT      N12    3 C11  C13  C17
CONECT      C13    3 N12  N14  N16
CONECT      N14    2 C7   C13
CONECT      O15    1 C11
CONECT      N16    3 C13  H6   H7
CONECT      C17    4 N12  H8   H9   H10
CONECT      BR1    1 C5
CONECT      C18    4 C9   H11  H12  H13
CONECT      C19    4 C9   H14  H15  H16
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 N16
CONECT      H7     1 N16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
END   
HET    1M4             36
HETNAM     1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro
HETNAM   2 1M4 [chromene-4,4'-imidazol]-5'(1'H)-one
FORMUL      1M4    C14 H16 Br1 N3 O2

RESIDUE   1M5     46
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9   C12  C13
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C5   C9   C14  N17
CONECT      C11    3 C1   C21  C25
CONECT      C12    4 C8   H6   H7   H8
CONECT      C13    4 C8   H9   H10  H11
CONECT      C14    3 C10  N15  O19
CONECT      N15    3 C14  C16  C20
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C10  C16
CONECT      N18    3 C16  H12  H13
CONECT      O19    1 C14
CONECT      C20    4 N15  H14  H15  H16
CONECT      C21    3 C11  C22  H17
CONECT      C22    3 C21  C23  CL1
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C23  C25  H19
CONECT      C25    3 C11  C24  H20
CONECT      CL1    1 C22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N18
CONECT      H13    1 N18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C25
END   
HET    1M5             46
HETNAM     1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-d
HETNAM   2 1M5 ihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one
FORMUL      1M5    C20 H20 Cl1 N3 O2

RESIDUE   1M6     47
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9   C24  C25
CONECT      C9     4 C8   C10  H4   H5
CONECT      C10    4 C5   C9   C11  N14
CONECT      C11    3 C10  N12  O23
CONECT      N12    3 C11  C13  C16
CONECT      C13    3 N12  N14  N17
CONECT      N14    2 C10  C13
CONECT      C15    3 C1   C18  C22
CONECT      C16    4 N12  H6   H7   H8
CONECT      N17    3 C13  H9   H10
CONECT      C18    3 C15  C19  H11
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C15  C21  H14
CONECT      O23    1 C11
CONECT      C24    4 C8   H15  H16  H17
CONECT      C25    4 C8   H18  H19  H20
CONECT      C26    2 C19  N27
CONECT      N27    1 C26
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 N17
CONECT      H11    1 C18
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C25
END   
HET    1M6             47
HETNAM     1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetr
HETNAM   2 1M6 ahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile
FORMUL      1M6    C21 H20 N4 O2

RESIDUE   1M7     46
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C4   C8   H4   H5
CONECT      C8     4 C7   C9   C24  C25
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C5   C9   C12  N15
CONECT      C11    3 C1   C19  C23
CONECT      C12    3 C10  N13  O16
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  N15  N18
CONECT      N15    2 C10  C14
CONECT      O16    1 C12
CONECT      C17    4 N13  H8   H9   H10
CONECT      N18    3 C14  H11  H12
CONECT      C19    3 C11  N20  H13
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  H14
CONECT      N22    2 C21  C23
CONECT      C23    3 C11  N22  H15
CONECT      C24    4 C8   H16  H17  H18
CONECT      C25    4 C8   H19  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 N18
CONECT      H12    1 N18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
END   
HET    1M7             46
HETNAM     1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4
HETNAM   2 1M7 '-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-on
HETNAM   3 1M7 e
FORMUL      1M7    C19 H21 N5 O1

RESIDUE   1M8     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   N8
CONECT      C7     4 C5   H4   H5   H6
CONECT      N8     3 C6   C15  H7
CONECT      C9     3 C2   N10  O11
CONECT      N10    3 C9   C12  H8
CONECT      O11    1 C9
CONECT      C12    4 N10  C13  C14  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C12  C13  H12  H13
CONECT      C15    3 N8   C16  O21
CONECT      C16    3 C15  C17  S20
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C18  S20  C22
CONECT      S20    2 C16  C19
CONECT      O21    1 C15
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C22  C26  CL1
CONECT      CL1    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N8
CONECT      H8     1 N10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
END   
HET    1M8             47
HETNAM     1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl
HETNAM   2 1M8 phenyl]thiophene-2-carboxamide
FORMUL      1M8    C22 H19 Cl1 N2 O2 S1

RESIDUE   1M9     61
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C28  H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   C7   H10
CONECT      C7     3 C6   O8   N10
CONECT      O8     1 C7
CONECT      C9     4 N10  C29  C30  H11
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H15
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F31  F32  F33
CONECT      C28    4 C3   H20  H21  H22
CONECT      C29    4 C9   H23  H24  H25
CONECT      C30    4 C9   H26  H27  H28
CONECT      F31    1 C27
CONECT      F32    1 C27
CONECT      F33    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O19
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C30
CONECT      H28    1 C30
END   
HET    1M9             61
HETNAM     1M9 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami
HETNAM   2 1M9 no}-5-[2-(trifluoromethyl)phenoxy]benzoic acid
FORMUL      1M9    C25 H28 F3 N1 O4

RESIDUE   1MA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6  HN61
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H2     1 C2
END   
HET    1MA             40
HETNAM     1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      1MA    C11 H16 N5 O7 P1

RESIDUE   1MB     43
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H4   H5
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H6
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1MB             43
HETNAM     1MB 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2
HETNAM   2 1MB -yl]oxy}quinazolin-4(1H)-one
FORMUL      1MB    C21 H12 F5 N3 O2

RESIDUE   1MC     16
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N4   C5
CONECT      N1     3 CN1  C2   C6
CONECT      CN1    4 N1   H11  H12  H13
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 CN1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1MC             16
HETNAM     1MC 1-METHYLCYTOSINE
FORMUL      1MC    C5 H7 N3 O1

RESIDUE   1MD     47
CONECT      C1     3 C2   C4   C14
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   C13
CONECT      N4     2 C3   C6
CONECT      C4     3 C1   C6   C9
CONECT      C6     3 N4   C4   C5
CONECT      C5     4 C6   N1   H1   H2
CONECT      N1     3 C5   C9   C10
CONECT      C9     3 C4   N1   O1
CONECT      C10    4 N1   C7   H3   H4
CONECT      C7     3 C10  N2   O2
CONECT      C13    4 C3   H5   H6   H7
CONECT      C14    3 C1   C17  C21
CONECT      C15    4 C2   N16  H8   H9
CONECT      N16    3 C15  H10  H11
CONECT      C17    3 C14  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C14  C20  CL1
CONECT      CL1    1 C21
CONECT      CL2    1 C19
CONECT      N2     3 C7   C25  C8
CONECT      C25    4 N2   H16  H17  H18
CONECT      O2     1 C7
CONECT      O1     1 C9
CONECT      C8     4 N2   H19  H20  H21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H11    1 N16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C8
CONECT      H20    1 C8
CONECT      H21    1 C8
END   
HET    1MD             47
HETNAM     1MD 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-ox
HETNAM   2 1MD o-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimeth
HETNAM   3 1MD ylacetamide
FORMUL      1MD    C19 H20 Cl2 N4 O2

RESIDUE   1ME     20
CONECT      CAN    4 SAM HAN1 HAN2 HAN3
CONECT      SAM    2 CAN  CAK
CONECT      CAK    4 SAM  CAO  CAJ  HAK
CONECT      CAO    4 CAK HAO1 HAO2 HAO3
CONECT      CAJ    4 CAK  CAP  NAI  HAJ
CONECT      CAP    3 CAJ  OAR  OAQ
CONECT      OAR    2 CAP  HAR
CONECT      OAQ    1 CAP
CONECT      NAI    3 CAJ  HAI  H2
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAI    1 NAI
CONECT      HAR    1 OAR
CONECT      H2     1 NAI
END   
HET    1ME             20
HETNAM     1ME (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID
FORMUL      1ME    C5 H11 N1 O2 S1

RESIDUE   1MF     86
CONECT      OAD    2 CBK  H1
CONECT      CBK    3 OAD  OAB  CBP
CONECT      OAB    1 CBK
CONECT      CBP    3 CBK  CAU  CAT
CONECT      CAU    3 CBP  CAM  H2
CONECT      CAM    3 CAU  CBM  H3
CONECT      CAT    3 CBP  CAL  H4
CONECT      CAL    3 CAT  CBM  H5
CONECT      CBM    3 CAM  CAL  CBG
CONECT      CBG    4 CBM  NBU  H6   H7
CONECT      NBU    3 CBG  CBD  CBE
CONECT      CBD    4 NBU  CBA  H9   H10
CONECT      CBA    4 CBD  CAZ  H11  H12
CONECT      CAZ    4 CBA  CBB  H13  H14
CONECT      CBB    4 CAZ  CBJ  H15  H16
CONECT      CBJ    3 CBB  OAC  OAA
CONECT      OAC    1 CBJ
CONECT      OAA    2 CBJ  H17
CONECT      CBE    4 NBU  CBC  H18  H19
CONECT      CBC    4 CBE  CBS  H20  H21
CONECT      CBS    3 CBC  CAP  CBT
CONECT      CAP    3 CBS  CAH  H22
CONECT      CAH    3 CAP  CAI  H23
CONECT      CAI    3 CAH  CAQ  H24
CONECT      CAQ    3 CAI  CBT  H25
CONECT      CBT    3 CBS  CAQ  OBH
CONECT      OBH    2 CBT  CBF
CONECT      CBF    4 OBH  CBL  H26  H27
CONECT      CBL    3 CBF  CAO  CAN
CONECT      CAO    3 CBL  CAW  H28
CONECT      CAW    3 CAO  CBQ  H29
CONECT      CBQ    3 CAW  CAV  CBR
CONECT      CAV    3 CBQ  CAN  H30
CONECT      CAN    3 CBL  CAV  H31
CONECT      CBR    3 CBQ  CAY  CAX
CONECT      CAY    3 CBR  CAS  H32
CONECT      CAS    3 CAY  CBO  H33
CONECT      CBO    3 CAS  CAR  OBI
CONECT      CAR    3 CBO  CAX  H34
CONECT      CAX    3 CBR  CAR  H35
CONECT      OBI    2 CBO  CBN
CONECT      CBN    3 OBI  CAJ  CAK
CONECT      CAJ    3 CBN  CAF  H36
CONECT      CAF    3 CAJ  CAE  H37
CONECT      CAE    3 CAF  CAG  H38
CONECT      CAG    3 CAE  CAK  H39
CONECT      CAK    3 CBN  CAG  H40
CONECT      H1     1 OAD
CONECT      H2     1 CAU
CONECT      H3     1 CAM
CONECT      H4     1 CAT
CONECT      H5     1 CAL
CONECT      H6     1 CBG
CONECT      H7     1 CBG
CONECT      H9     1 CBD
CONECT      H10    1 CBD
CONECT      H11    1 CBA
CONECT      H12    1 CBA
CONECT      H13    1 CAZ
CONECT      H14    1 CAZ
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 OAA
CONECT      H18    1 CBE
CONECT      H19    1 CBE
CONECT      H20    1 CBC
CONECT      H21    1 CBC
CONECT      H22    1 CAP
CONECT      H23    1 CAH
CONECT      H24    1 CAI
CONECT      H25    1 CAQ
CONECT      H26    1 CBF
CONECT      H27    1 CBF
CONECT      H28    1 CAO
CONECT      H29    1 CAW
CONECT      H30    1 CAV
CONECT      H31    1 CAN
CONECT      H32    1 CAY
CONECT      H33    1 CAS
CONECT      H34    1 CAR
CONECT      H35    1 CAX
CONECT      H36    1 CAJ
CONECT      H37    1 CAF
CONECT      H38    1 CAE
CONECT      H39    1 CAG
CONECT      H40    1 CAK
END   
HET    1MF             86
HETNAM     1MF 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)met
HETNAM   2 1MF hoxy]phenyl}ethyl)amino]methyl}benzoic acid
FORMUL      1MF    C40 H39 N1 O6

RESIDUE   1MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    1MG             41
HETNAM     1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      1MG    C11 H16 N5 O8 P1

RESIDUE   1MH     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   C6   H5   H6
CONECT      C6     3 CB   C7   C11
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  H10
CONECT      O1     2 C    H11
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 O1
END   
HET    1MH             22
HETNAM     1MH 3-pyridin-3-yl-L-alanine
FORMUL      1MH    C8 H10 N2 O2

RESIDUE   1MJ     17
CONECT      C01    3 C02  C05  H1
CONECT      C02    3 C01  N03  H2
CONECT      N03    3 C02  C04  H3
CONECT      C04    3 N03  C05  C09
CONECT      C05    3 C01  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H4
CONECT      C08    3 C07  C09  C10
CONECT      C09    3 C04  C08  H5
CONECT      C10    3 C08  O11  H7
CONECT      O11    1 C10
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 N03
CONECT      H4     1 C07
CONECT      H5     1 C09
CONECT      H7     1 C10
END   
HET    1MJ             17
HETNAM     1MJ 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde
FORMUL      1MJ    C8 H6 N2 O1

RESIDUE   1MK     51
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   S1   N2
CONECT      N1     3 C1   C5   OS1
CONECT      C7     3 C8   C12  N2
CONECT      S1     2 C6   OS1
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  F1
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C7   C11  H8
CONECT      C13    4 OS1  C14  C18  C19
CONECT      C14    4 OS1  C13  C15 H201
CONECT      C15    4 OS1  C14  C16 H211
CONECT      C16    4 OS1  C15  C17  C20
CONECT      C17    4 OS1  C16  C18 H221
CONECT      N2     3 C6   C7   H12
CONECT      C18    4 OS1  C13  C17 H231
CONECT      C19    4 C13  H14  H15  H16
CONECT      C20    4 C16  C21  C22  H17
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H21  H22  H23
CONECT      F1     1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H12    1 N2
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT     H201    1 C14
CONECT     H211    1 C15
CONECT     H221    1 C17
CONECT     H231    1 C18
CONECT      CL1    1 OS1
END   
HET    1MK             51
HETNAM     1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbo
HETNAM   2 1MK thioamide)osmium(II)
FORMUL      1MK    C22 H23 Cl1 F1 N2 Os1 S1

RESIDUE   1ML     76
CONECT      C01    3 C02  C06  C14
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  O07
CONECT      C04    3 C03  C05  H2
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  N17
CONECT      O07    2 C03  C08
CONECT      C08    3 O07  C09  C13
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  N30
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C08  C12  H7
CONECT      C14    3 C01  O15  O16
CONECT      O15    2 C14  H8
CONECT      O16    1 C14
CONECT      N17    3 C06  C18  C21
CONECT      C18    4 N17  C19  C20  H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      C20    4 C18  H13  H14  H15
CONECT      C21    3 N17  C23  O22
CONECT      C23    4 C21  C24  C28  H16
CONECT      O22    1 C21
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  C29  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C23  C27  H24  H25
CONECT      C29    4 C26  H26  H27  H28
CONECT      N30    3 C11  C31  H29
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C38
CONECT      C34    3 C33  C35  H30
CONECT      C35    3 C34  C36  H31
CONECT      C36    3 C35  C37  O39
CONECT      C37    3 C36  C38  H32
CONECT      C38    3 C33  C37  H33
CONECT      O39    2 C36  C40
CONECT      C40    4 O39  H34  H35  H36
CONECT      H1     1 C02
CONECT      H2     1 C04
CONECT      H3     1 C05
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 O15
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 N30
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C37
CONECT      H33    1 C38
CONECT      H34    1 C40
CONECT      H35    1 C40
CONECT      H36    1 C40
END   
HET    1ML             76
HETNAM     1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-met
HETNAM   2 1ML hylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid
FORMUL      1ML    C32 H36 N2 O6

RESIDUE   1MM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1MM             41
HETSYN     1MM METSULFURON METHYL
HETNAM     1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI
HETNAM   2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE
FORMUL      1MM    C14 H15 N5 O6 S1

RESIDUE   1MN     50
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   BR1  C4
CONECT      BR1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   H6   H7   H8
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  BR2  C23
CONECT      BR2    1 C22
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    1MN             50
HETNAM     1MN (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorp
HETNAM   2 1MN holin-3-one
FORMUL      1MN    C24 H21 Br2 N1 O2

RESIDUE   1MO     50
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C4
CONECT      CL1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   H6   H7   H8
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H9
CONECT      C11    4 C10  C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H17
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C23
CONECT      H21    1 C24
END   
HET    1MO             50
HETNAM     1MO (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmor
HETNAM   2 1MO pholin-3-one
FORMUL      1MO    C24 H21 Cl2 N1 O2

RESIDUE   1MQ     60
CONECT      C3     3 C2   C6   H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   CL1  C4
CONECT      CL1    1 C1
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   N1   C18  H5
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1   C25  C26  H6
CONECT      C9     3 N1   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   C11  O2   H7
CONECT      C11    4 C10  C12  H8   H9
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  F1
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      O2     2 C10  C18
CONECT      C18    4 C7   O2   C19  H14
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C19  C23  H18
CONECT      C25    3 C8   C27  H19
CONECT      C26    3 C8   O3   O4
CONECT      O3     1 C26
CONECT      O4     2 C26  H20
CONECT      C27    3 C25  C28  H21
CONECT      C28    4 C27  H22  H23  H24
CONECT      F1     1 C15
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 O4
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C28
END   
HET    1MQ             60
HETNAM     1MQ (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluo
HETNAM   2 1MQ robenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
FORMUL      1MQ    C28 H24 Cl2 F1 N1 O4

RESIDUE   1MR     17
CONECT      CAA    4 NAG HAA1 HAA2 HAA3
CONECT      NAG    3 CAA  CAH HNAG
CONECT      CAH    3 NAG  CAE  CAF
CONECT      CAE    3 CAH  CAC  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAH  CAD  HAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HNAG    1 NAG
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    1MR             17
HETNAM     1MR N-METHYLANILINE
FORMUL      1MR    C7 H9 N1

RESIDUE   1MS     34
CONECT      O8     1 N7
CONECT      N7     3 O8   O9   C1
CONECT      O9     1 N7
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   S10
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10  C14 HN13
CONECT      C14    3 N13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C18 HN16
CONECT      C18    3 N16  N17  N19
CONECT      N17    2 C18  C23
CONECT      C23    3 N17  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C22  C21  N19
CONECT      C21    4 C20  H21 H21A H21B
CONECT      N19    2 C18  C20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN13    1 N13
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    1MS             34
HETNAM     1MS N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesul
HETNAM   2 1MS fonamide
FORMUL      1MS    C12 H11 N5 O5 S1

RESIDUE   1MT     63
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   F1
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C2   C5   C7
CONECT      C7     4 C6   C8   C18  H4
CONECT      C8     4 C7   C15  N4   H5
CONECT      C9     4 C10  C18  N4   H6
CONECT      C10    4 C9   C11  H7   H8
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  H9   H10  H11
CONECT      C13    4 C11  H12  H13  H14
CONECT      C14    4 C11  H15  H16  H17
CONECT      C15    3 C8   O1   N1
CONECT      O1     1 C15
CONECT      N1     3 C15  C17  H18
CONECT      C17    4 N1   C16  H19  H20
CONECT      C18    4 C7   C9   C19  C25
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  CL2  C23
CONECT      CL2    1 C22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  N2
CONECT      N2     3 C24  C25  H24
CONECT      C25    3 C18  N2   O2
CONECT      O2     1 C25
CONECT      F1     1 C2
CONECT      C16    4 C17  N3   H25  H26
CONECT      N3     3 C16  H27  H28
CONECT      N4     3 C8   C9   H30
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 N1
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H24    1 N2
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 N3
CONECT      H28    1 N3
CONECT      H30    1 N4
END   
HET    1MT             63
HETNAM     1MT (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro
HETNAM   2 1MT -2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihy
HETNAM   3 1MT drospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
FORMUL      1MT    C25 H29 Cl2 F1 N4 O2

RESIDUE   1MY     53
CONECT      C20    3 C19  C10  H1
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C19  C17  H2
CONECT      C17    3 C18  C16  H3
CONECT      C16    3 C17  C10  H4
CONECT      C10    3 C20  C16  C6
CONECT      C6     4 C10  O1   C5   H5
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C21  C8   H6
CONECT      C21    4 C7   C22  H7   H8
CONECT      C22    3 C21  O5   O4
CONECT      O5     2 C22  H9
CONECT      O4     1 C22
CONECT      C8     3 C7   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C1   C5
CONECT      C1     4 N1   C3   C2   H10
CONECT      C3     4 C1   C4   H11  H12
CONECT      C4     4 C3   H13  H14  H15
CONECT      C2     4 C1   O3   H16  H17
CONECT      O3     2 C2   H18
CONECT      C5     4 C6   N1   C9   H19
CONECT      C9     3 C5   C11  C15
CONECT      C11    3 C9   C12  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  CL1  C14
CONECT      CL1    1 C13
CONECT      C14    3 C13  C15  H22
CONECT      C15    3 C9   C14  H23
CONECT      H1     1 C20
CONECT      H2     1 C18
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 O5
CONECT      H10    1 C1
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 O3
CONECT      H19    1 C5
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C14
CONECT      H23    1 C15
END   
HET    1MY             53
HETNAM     1MY {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2
HETNAM   2 1MY S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid
FORMUL      1MY    C22 H23 Cl2 N1 O5

RESIDUE   1MZ     13
CONECT      N1     3 C2   C5   CM1
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
END   
HET    1MZ             13
HETNAM     1MZ 1-METHYLIMIDAZOLE
FORMUL      1MZ    C4 H7 N2 1+

RESIDUE   1N0     40
CONECT      O20    1 C15
CONECT      C15    3 O20  C16  N14
CONECT      C16    4 C15  C17  H1   H17
CONECT      C17    4 C16  C18  H2   H18
CONECT      C18    3 C17  O19  N14
CONECT      O19    1 C18
CONECT      N14    3 C15  C18  C13
CONECT      C13    4 N14  C12  H3   H4
CONECT      C12    4 C13  C11  H5   H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     4 C9   N4   H13  H14
CONECT      N4     3 C8   C3   C5
CONECT      C3     3 N4   O7   C2
CONECT      O7     1 C3
CONECT      C2     4 C3   C1   H15  H19
CONECT      C5     3 N4   O6   C1
CONECT      O6     1 C5
CONECT      C1     4 C2   C5   H16  H20
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C2
CONECT      H16    1 C1
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 C2
CONECT      H20    1 C1
END   
HET    1N0             40
HETSYN     1N0 bis(maleimido)hexane, bound form
HETNAM     1N0 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione
FORMUL      1N0    C14 H20 N2 O4

RESIDUE   1N1     59
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   N2   O
CONECT      N6     3 C20  C17  C18
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C4
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C12  N    N4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   N5
CONECT      C14    3 C15  N3   N4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N5   C17 H161 H162
CONECT      C19    4 N5   C18 H191 H192
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 C20  O1  H211 H212
CONECT      N      3 C11  C    HN
CONECT      C      3 N    N1   S
CONECT      N1     2 C1   C
CONECT      S      2 C2   C
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 C9   N2   C5
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C7   C5   H6
CONECT      CL     1 C5
CONECT      O      1 C3
CONECT      N3     2 C13  C14
CONECT      N4     2 C11  C14
CONECT      N5     3 C13  C16  C19
CONECT      C17    4 N6   C16 H171 H172
CONECT      C18    4 N6   C19 H181 H182
CONECT      O1     2 C21  HO1
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN     1 N
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO1    1 O1
END   
HET    1N1             59
HETSYN     1N1 Dasatinib
HETNAM     1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI
HETNAM   2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL
HETNAM   3 1N1 E-5-CARBOXAMIDE
FORMUL      1N1    C22 H26 Cl1 N7 O2 S1

RESIDUE   1N3     55
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C3   C7   H7
CONECT      C9     3 C6   N10  N13
CONECT      N10    3 C9   C11  H8
CONECT      C11    3 N10  C12  N17
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C9   C12
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  N17  H10
CONECT      N17    2 C11  C16
CONECT      BR1    1 C15
CONECT      N19    3 C14  C20  H11
CONECT      C20    4 N19  C21  H12  H13
CONECT      C21    4 C20  C22  H14  H15
CONECT      C22    4 C21  N23  H16  H17
CONECT      N23    3 C22  C24  H18
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  C28  C29
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C26  C27  H21  H22
CONECT      C29    4 C26  N30  H23  H24
CONECT      N30    3 C29  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 N10
CONECT      H10    1 C16
CONECT      H11    1 N19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 N23
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 N30
CONECT      H26    1 N30
END   
HET    1N3             55
HETNAM     1N3 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-i
HETNAM   2 1N3 midazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarb
HETNAM   3 1N3 oxamide
FORMUL      1N3    C21 H25 Br1 N6 O2

RESIDUE   1N4     27
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    4 CAA  CAH  H4   H5
CONECT      CAH    4 CAG  CAK  H6   H7
CONECT      CAK    3 CAH  CAF  CAL
CONECT      CAF    3 CAK  NAI  H8
CONECT      NAI    2 CAF  NAN
CONECT      NAN    3 NAI  OAE  CAL
CONECT      OAE    2 NAN  H9
CONECT      CAL    3 CAK  NAN  CA
CONECT      CA     4 CAL  C    N    H10
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H11
CONECT      N      3 CA   H12  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAG
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 OAE
CONECT      H10    1 CA
CONECT      H11    1 O
CONECT      H12    1 N
CONECT      H13    1 N
END   
HET    1N4             27
HETNAM     1N4 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic 
HETNAM   2 1N4 acid
FORMUL      1N4    C8 H13 N3 O3

RESIDUE   1N5     26
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O4     2 C4   HO4
CONECT      C7     4 C6   O7   H7   H7A
CONECT      C4     4 C3   O4   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      O2     2 C2   HO2
CONECT      O7     2 C7   HO7
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO7    1 O7
CONECT     HO1A    1 O1A
END   
HET    1N5             26
HETNAM     1N5 (2R,4S)-2,4,7-trihydroxyheptanoic acid
FORMUL      1N5    C7 H14 O5

RESIDUE   1N6     51
CONECT      FAC    1 CBD
CONECT      CBD    4 FAC  FAD  FAE  CAV
CONECT      FAD    1 CBD
CONECT      FAE    1 CBD
CONECT      CAV    3 CBD  CAK  CAI
CONECT      CAK    3 CAV  CAU  H1
CONECT      CAI    3 CAV  CAF  H2
CONECT      CAF    3 CAI  CAH  H3
CONECT      CAH    3 CAF  CAU  H4
CONECT      CAU    3 CAK  CAH  NAR
CONECT      NAR    3 CAU  C6   H5
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAY  C4
CONECT      CAY    3 C5   OAB  NAT
CONECT      OAB    1 CAY
CONECT      NAT    3 CAY  CAG  H23
CONECT      CAG    3 NAT  CAJ  H6
CONECT      CAJ    3 CAG  C4   H7
CONECT      C4     3 C5   CAJ  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAS
CONECT      NAS    3 C2   CBC  H9
CONECT      CBC    4 NAS  CAN  CAO  H10
CONECT      CAN    4 CBC  CAL  H11  H12
CONECT      CAL    4 CAN  CBB  H13  H14
CONECT      CBB    4 CAL  NAA  CAM  H15
CONECT      NAA    3 CBB  H16  H17
CONECT      CAM    4 CBB  CAO  H19  H20
CONECT      CAO    4 CBC  CAM  H21  H22
CONECT      H1     1 CAK
CONECT      H2     1 CAI
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 NAR
CONECT      H6     1 CAG
CONECT      H7     1 CAJ
CONECT      H9     1 NAS
CONECT      H10    1 CBC
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CBB
CONECT      H16    1 NAA
CONECT      H17    1 NAA
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 NAT
END   
HET    1N6             51
HETNAM     1N6 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluorometh
HETNAM   2 1N6 yl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one
FORMUL      1N6    C20 H21 F3 N6 O1

RESIDUE   1N7    102
CONECT      C1     4 C2   C12  H1   H2
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C5   C8   C20  H11
CONECT      C10    4 C5   H12  H13  H14
CONECT      C11    4 C2   H15  H16  H17
CONECT      C12    4 C1   C13  H18  H19
CONECT      C13    4 C12  C14  O2   H20
CONECT      C14    4 C13  C15  H21  H22
CONECT      C15    4 C2   C14  C16  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    4 C16  C18  O3   H26
CONECT      C18    4 C6   C17  C19  H27
CONECT      C19    4 C2   C3   C18  H28
CONECT      C20    4 C9   C21  C22  H29
CONECT      C21    4 C20  H30  H31  H32
CONECT      C22    4 C20  C23  H33  H34
CONECT      C23    4 C22  C24  H35  H36
CONECT      C24    3 C23  N1   O1
CONECT      N1     3 C24  H41  C25
CONECT      O1     1 C24
CONECT      O2     2 C13  H43
CONECT      O3     2 C17  H44
CONECT      O4     2 C4   H45
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C20
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C22
CONECT      H35    1 C23
CONECT      H36    1 C23
CONECT      H41    1 N1
CONECT      H43    1 O2
CONECT      H44    1 O3
CONECT      H45    1 O4
CONECT      C25    4 N1   C26  H37  H38
CONECT      C26    4 C25  C27  H39  H40
CONECT      C27    4 C26  N2   H42  H46
CONECT      N2     4 C27  C28  C29  C30
CONECT      C28    4 N2   C31  H47  H48
CONECT      C29    4 N2   H49  H50  H51
CONECT      C30    4 N2   H52  H53  H54
CONECT      C31    4 C28  C32  O5   H55
CONECT      C32    4 C31  S1   H56  H57
CONECT      O5     2 C31  H58
CONECT      S1     4 C32  O7   O8   O6
CONECT      O7     1 S1
CONECT      O8     2 S1   H59
CONECT      O6     1 S1
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C26
CONECT      H40    1 C26
CONECT      H42    1 C27
CONECT      H46    1 C27
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C29
CONECT      H52    1 C30
CONECT      H53    1 C30
CONECT      H54    1 C30
CONECT      H55    1 C31
CONECT      H56    1 C32
CONECT      H57    1 C32
CONECT      H58    1 O5
CONECT      H59    1 O8
END   
HET    1N7            102
HETSYN     1N7 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7bet
HETSYN   2 1N7 a,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}pr
HETSYN   3 1N7 opyl)propan-1-aminium
HETNAM     1N7 CHAPSO
FORMUL      1N7    C32 H59 N2 O8 S1 1+

RESIDUE   1N8     72
CONECT      C22    3 C23  C24  H22
CONECT      C23    3 C22  C11  H23
CONECT      C11    3 C23  C14  C12
CONECT      C14    3 C11  N3   O1
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C20  C16
CONECT      C20    3 C15  C19  N4
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C21    4 C17  F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      O1     1 C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C24  C8
CONECT      C24    3 C22  C13  C25
CONECT      C25    4 C24 H251 H252 H253
CONECT      N4     3 C20  C26  HN4
CONECT      C26    3 N4   C27  O2
CONECT      C27    4 C26  N6  H271 H272
CONECT      N6     3 C27  C28  C29
CONECT      C28    4 N6   C30 H281 H282
CONECT      C29    4 N6   C5  H291 H292
CONECT      C30    4 C28 H301 H302 H303
CONECT      C5     4 C29  H51  H52  H53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   C10
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N2
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C13  C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      N2     3 C6   C1   HN2
CONECT      C1     4 N2   H11 H12A  H13
CONECT      O2     1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN4    1 N4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
END   
HET    1N8             72
HETSYN     1N8 AMINOQUINAZOLINE 36
HETNAM     1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN
HETNAM   2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID
HETNAM   3 1N8 E
FORMUL      1N8    C30 H31 F3 N6 O2

RESIDUE   1N9     96
CONECT      C13    3 N1   N3   N4
CONECT      N1     2 C13  C19
CONECT      C19    3 N1   C20  N6
CONECT      C20    3 C19  C5   H20
CONECT      C5     3 C20  N3   H5
CONECT      N3     2 C13  C5
CONECT      N4     3 C13  C9   HN4
CONECT      C9     3 N4   C18  C24
CONECT      N6     3 C19  C10  C12
CONECT      C10    3 N6   C11  C14
CONECT      C11    3 C10  C17  O4
CONECT      C12    3 N6   O1   O2
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C11  C16  H17
CONECT      C18    3 C9   C21  H18
CONECT      C21    3 C18  C22  O7
CONECT      C22    3 C21  C23  O5
CONECT      C23    3 C22  C24  O6
CONECT      C24    3 C9   C23  H24
CONECT      O1     2 C12  C25
CONECT      C25    3 O1   C26  C30
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C26 H321 H322 H323
CONECT      O6     2 C23  C33
CONECT      C33    4 O6  H331 H332 H333
CONECT      O2     1 C12
CONECT      O3     2 C16  C37
CONECT      O4     2 C11  C36
CONECT      C36    4 O4  H361 H362 H363
CONECT      C37    4 O3  H371 H372 H373
CONECT      O5     2 C22  C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C35  H81  H82
CONECT      C35    4 C8   N5  H351 H352
CONECT      O7     2 C21  C34
CONECT      C34    4 O7  H341 H342 H343
CONECT      C1     4 N2   C6   H11  H12
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C35  C4   C6
CONECT      C6     4 C1   N5   H61  H62
CONECT      C2     4 N2   H21  H22  H23
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    1N9             96
HETNAM     1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER
HETNAM   2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET
HETNAM   3 1N9 HOXYPHENYL)CARBAMATE
FORMUL      1N9    C37 H46 N6 O7

RESIDUE   1NA     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    1NA             33
HETSYN     1NA 1NA
HETNAM     1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE
FORMUL      1NA    C9 H17 N1 O6

RESIDUE   1NB     28
CONECT      C7     4 C8   C27  C30  H7
CONECT      C8     4 C7   C9   C29  H8
CONECT      C9     4 C8   C26  H91  H92
CONECT      C17    3 C27  C19  H17
CONECT      O5     1 C30
CONECT      O4     2 C29  HO4
CONECT      C26    4 C9   C28 H261 H262
CONECT      C29    4 C8   O4   C28  H29
CONECT      C27    4 C7   C17 H271 H272
CONECT      C28    4 C26  C29 H281 H282
CONECT      C19    3 C17 H191 H192
CONECT      C30    3 C7   O5   H30
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H17    1 C17
CONECT      HO4    1 O4
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H30    1 C30
END   
HET    1NB             28
HETSYN     1NB GR143783
HETNAM     1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
FORMUL      1NB    C10 H16 O2

RESIDUE   1ND     46
CONECT      O      1 C15
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     2 C2   N2
CONECT      C2     3 C1   N1   C8
CONECT      F2     1 C1
CONECT      N2     3 N1   C3   C9
CONECT      C3     3 N2   C4   C8
CONECT      F3     1 C1
CONECT      N3     3 C15  C16  C19
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C2   C3   C7
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O    N3   C12
CONECT      C16    4 N3   C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 N3   C18  H19 H19A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    1ND             46
HETNAM     1ND 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL
HETNAM   2 1ND )-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
FORMUL      1ND    C19 H20 F3 N3 O1

RESIDUE   1NE     42
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N12    3 C9   N13  C20
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 N12  C15  C19
CONECT      C21    4 C14  F22  F23  F24
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    1NE             42
HETNAM     1NE N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-
HETNAM   2 1NE 1H-INDAZOL-1-YL]BENZAMIDE
FORMUL      1NE    C17 H18 F3 N3 O1

RESIDUE   1NF     46
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C11
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C19
CONECT      N2     3 C3   N3   C18
CONECT      C3     3 C2   N2   C4
CONECT      F3     1 C19
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     4 N1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 N1   O1   C10
CONECT      C12    3 N3   C13  C19
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 N2   C13  C17
CONECT      C19    4 F2   F3   F4   C12
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    1NF             46
HETNAM     1NF N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-
HETNAM   2 1NF 1H-INDAZOL-1-YL]BENZAMIDE
FORMUL      1NF    C19 H19 F4 N3 O1

RESIDUE   1NG     49
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C13
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C14
CONECT      C8     3 N7   C9   C13
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C5   C8   C12
CONECT      C14    3 N7   C15  C27
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C26
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N21  C24  H25 H25A
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C14  C26  H27
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    1NG             49
HETNAM     1NG 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUO
HETNAM   2 1NG ROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
FORMUL      1NG    C20 H22 F3 N3 O1

RESIDUE   1NH     65
CONECT      C4     4 C1   H41  H42  H43
CONECT      C1     3 C4   C3   C2
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   O8   H91  H92
CONECT      O8     2 C9   C11
CONECT      C11    4 O8   C17 H111 H112
CONECT      C17    3 C11  C18  C16
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C17  C14  H16
CONECT      C15    3 C14  O9   C19
CONECT      O9     1 C15
CONECT      C19    3 C15  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C2     3 C1   C10  H2
CONECT      C10    4 C2   O3  H101 H102
CONECT      O3     2 C10  P2
CONECT      P2     4 O3   O7   O1   O2
CONECT      O7     1 P2
CONECT      O1     2 P2   HO1
CONECT      O2     2 P2   P1
CONECT      P1     4 O2   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO1    1 O1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    1NH             65
HETNAM     1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D
HETNAM   2 1NH IENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      1NH    C24 H30 O9 P2

RESIDUE   1NI    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C20    4 C21  N19  C23  H20
CONECT      C21    3 C20  N26  O22
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C32  C28  H27
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    3 C33  O36  N37
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C7   C5   H61  H62
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  HNJ
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      O34    2 C32  HOY
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN3
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN'
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNJ    1 N19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      HOY    1 O34
CONECT      HN3    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN'    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    1NI            116
HETSYN     1NI LP-130
HETNAM     1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3
HETNAM   2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID
HETNAM   3 1NI  [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP
HETNAM   4 1NI YL]-AMIDE
FORMUL      1NI    C45 H58 N6 O7

RESIDUE   1NJ     70
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C21
CONECT      N3     3 C2   C5   H1
CONECT      C5     3 N3   C6   C19
CONECT      C6     3 C5   C8   H2
CONECT      C8     3 C6   C10  H3
CONECT      C10    3 C8   C11  C17
CONECT      C11    3 C10  N12  N15
CONECT      N12    3 C11  H4   H5
CONECT      N15    2 C11  H6
CONECT      C17    3 C10  C19  H7
CONECT      C19    3 C5   C17  H8
CONECT      C21    3 C2   N22  C33
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  O24  C29
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H9   H10  H11
CONECT      C29    3 C23  C31  H12
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 C21  C31  C34
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C37  H14
CONECT      C37    3 C35  C46  H15
CONECT      C39    3 C34  C40  C44
CONECT      C40    3 C39  O41  O43
CONECT      O41    1 C40
CONECT      O43    2 C40  H16
CONECT      C44    3 C39  C46  H17
CONECT      C46    3 C37  C44  C47
CONECT      C47    3 C46  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47  C51  H18
CONECT      C51    4 N49  C53  C58  H19
CONECT      C53    4 C51  O56  H20  H21
CONECT      O56    2 C53  H22
CONECT      C58    4 C51  C59  C63  C67
CONECT      C59    4 C58  H23  H24  H25
CONECT      C63    4 C58  H26  H27  H28
CONECT      C67    4 C58  H29  H30  H31
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 N12
CONECT      H5     1 N12
CONECT      H6     1 N15
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 C29
CONECT      H13    1 C31
CONECT      H14    1 C35
CONECT      H15    1 C37
CONECT      H16    1 O43
CONECT      H17    1 C44
CONECT      H18    1 N49
CONECT      H19    1 C51
CONECT      H20    1 C53
CONECT      H21    1 C53
CONECT      H22    1 O56
CONECT      H23    1 C59
CONECT      H24    1 C59
CONECT      H25    1 C59
CONECT      H26    1 C63
CONECT      H27    1 C63
CONECT      H28    1 C63
CONECT      H29    1 C67
CONECT      H30    1 C67
CONECT      H31    1 C67
END   
HET    1NJ             70
HETNAM     1NJ 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridi
HETNAM   2 1NJ n-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carba
HETNAM   3 1NJ moyl}benzoic acid
FORMUL      1NJ    C28 H31 N5 O6

RESIDUE   1NK     72
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     4 C2   C6   N8   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   H13
CONECT      N8     3 C5   C9   H14
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H17
CONECT      C17    3 C15  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  O40
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H21
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C31  C33  C38
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C29  C33  H24
CONECT      C35    3 C33  C36  H25
CONECT      C36    3 C35  N37  H26
CONECT      N37    2 C36  C38
CONECT      C38    3 C32  N37  N39
CONECT      N39    3 C38  H27  H28
CONECT      O40    2 C23  C41
CONECT      C41    4 O40  H29  H30  H31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O7
CONECT      H14    1 N8
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 O18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N28
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C36
CONECT      H27    1 N39
CONECT      H28    1 N39
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C41
END   
HET    1NK             72
HETNAM     1NK 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyri
HETNAM   2 1NK din-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]car
HETNAM   3 1NK bamoyl}benzoic acid
FORMUL      1NK    C30 H31 N5 O6

RESIDUE   1NL     69
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     4 C2   H7   H8   H9
CONECT      C5     4 C2   C6   N8   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   H13
CONECT      N8     3 C5   C9   H14
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  H16
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H17
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H18
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  N24  O38
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  C26
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H21
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  C35
CONECT      C34    3 C29  C33  H25
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  H26  H27
CONECT      O38    2 C23  C39
CONECT      C39    4 O38  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O7
CONECT      H14    1 N8
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C16
CONECT      H18    1 O19
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 N28
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C34
CONECT      H26    1 N37
CONECT      H27    1 N37
CONECT      H28    1 C39
CONECT      H29    1 C39
CONECT      H30    1 C39
END   
HET    1NL             69
HETNAM     1NL 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-
HETNAM   2 1NL yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl
HETNAM   3 1NL }benzoic acid
FORMUL      1NL    C28 H30 N4 O7

RESIDUE   1NO     48
CONECT      FAN    1 CAM
CONECT      CAM    4 FAN  CAL  H1   H2
CONECT      CAL    4 CAM  OAK  H3   H4
CONECT      OAK    2 CAL  CAV
CONECT      CAV    3 OAK  CAU  CAW
CONECT      CAU    3 CAV  CAT  H5
CONECT      CAW    3 CAV  OAX  CBB
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 OAX  H6   H7   H8
CONECT      CBB    3 CAW  CBA  H9
CONECT      CBA    3 CBB  CAT  H10
CONECT      CAT    3 CAU  CBA  CAS
CONECT      CAS    3 CAT  NAR  SAZ
CONECT      NAR    2 CAS  CAQ
CONECT      SAZ    2 CAS  CAP
CONECT      CAP    3 SAZ  CAO  CAQ
CONECT      CAO    4 CAP  H11  H12  H13
CONECT      CAQ    3 NAR  CAP  CAJ
CONECT      CAJ    4 CAQ  SAI  H14  H15
CONECT      SAI    2 CAJ  C2
CONECT      C2     3 SAI  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAF  C5
CONECT      NAF    3 C4   H16  H17
CONECT      C5     3 C4   C6   H18
CONECT      C6     3 N1   C5   NAA
CONECT      NAA    3 C6   H19  H20
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAU
CONECT      H6     1 CAY
CONECT      H7     1 CAY
CONECT      H8     1 CAY
CONECT      H9     1 CBB
CONECT      H10    1 CBA
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 NAF
CONECT      H17    1 NAF
CONECT      H18    1 C5
CONECT      H19    1 NAA
CONECT      H20    1 NAA
END   
HET    1NO             48
HETNAM     1NO 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,
HETNAM   2 1NO 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
FORMUL      1NO    C18 H20 F1 N5 O2 S2

RESIDUE   1NP     19
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C8A  C2
CONECT      C8A    3 C1   C8   C4A
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C8A  C4   C5
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    1NP             19
HETSYN     1NP naphthalen-1-ol
HETNAM     1NP 1-NAPHTHOL
FORMUL      1NP    C10 H8 O1

RESIDUE   1NQ     59
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  NAS  H4   H5
CONECT      NAS    3 CAJ  CAX  H6
CONECT      CAX    3 NAS  OAD  CAZ
CONECT      OAD    1 CAX
CONECT      CAZ    3 CAX  SAU  CAG
CONECT      SAU    2 CAZ  CBA
CONECT      CAG    3 CAZ  CAH  H7
CONECT      CAH    3 CAG  CBA  H8
CONECT      CBA    3 SAU  CAH  CAY
CONECT      CAY    3 CBA  OAE  NAT
CONECT      OAE    1 CAY
CONECT      NAT    3 CAY  CAK  H9
CONECT      CAK    4 NAT  CAL  H10  H11
CONECT      CAL    4 CAK  CBF  H12  H13
CONECT      CBF    4 CAL  CAN  CAM  H14
CONECT      CAN    4 CBF  CAP  H15  H16
CONECT      CAP    4 CAN  NBG  H17  H18
CONECT      CAM    4 CBF  CAO  H19  H20
CONECT      CAO    4 CAM  NBG  H21  H22
CONECT      NBG    3 CAP  CAO  C6
CONECT      C6     3 NBG  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H23
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAI  C5
CONECT      CAI    3 C4   CBB  H24
CONECT      C5     3 C6   C4   SAV
CONECT      SAV    2 C5   CBB
CONECT      CBB    3 CAI  SAV  CAW
CONECT      CAW    3 CBB  OAC  NAB
CONECT      OAC    1 CAW
CONECT      NAB    3 CAW  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 NAS
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 NAT
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CBF
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAO
CONECT      H22    1 CAO
CONECT      H23    1 C2
CONECT      H24    1 CAI
CONECT      H25    1 NAB
CONECT      H26    1 NAB
END   
HET    1NQ             59
HETNAM     1NQ N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperid
HETNAM   2 1NQ in-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide
FORMUL      1NQ    C22 H26 N6 O3 S2

RESIDUE   1NR     54
CONECT      CAY    4 CAX  H1   H2   H3
CONECT      CAX    4 CAY  CAZ  CBA  CAA
CONECT      CAZ    4 CAX  H4   H5   H6
CONECT      CBA    4 CAX  H7   H8   H9
CONECT      CAA    3 CAX  OAC  NAB
CONECT      OAC    1 CAA
CONECT      NAB    3 CAA  CAD  H10
CONECT      CAD    4 NAB  CAE  H11  H12
CONECT      CAE    4 CAD  CAF  H13  H14
CONECT      CAF    4 CAE  CAK  CAG  H15
CONECT      CAK    4 CAF  CAJ  H16  H17
CONECT      CAJ    4 CAK  NAI  H18  H19
CONECT      CAG    4 CAF  CAH  H20  H21
CONECT      CAH    4 CAG  NAI  H22  H23
CONECT      NAI    3 CAJ  CAH  C6
CONECT      C6     3 NAI  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H24
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAR  C5
CONECT      CAR    3 C4   CAS  H25
CONECT      C5     3 C6   C4   SAT
CONECT      SAT    2 C5   CAS
CONECT      CAS    3 CAR  SAT  CAU
CONECT      CAU    3 CAS  OAV  NAW
CONECT      OAV    1 CAU
CONECT      NAW    3 CAU  H27  H28
CONECT      H1     1 CAY
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H4     1 CAZ
CONECT      H5     1 CAZ
CONECT      H6     1 CAZ
CONECT      H7     1 CBA
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 NAB
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAF
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAG
CONECT      H21    1 CAG
CONECT      H22    1 CAH
CONECT      H23    1 CAH
CONECT      H24    1 C2
CONECT      H25    1 CAR
CONECT      H27    1 NAW
CONECT      H28    1 NAW
END   
HET    1NR             54
HETNAM     1NR 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1
HETNAM   2 1NR -yl)thieno[3,2-d]pyrimidine-6-carboxamide
FORMUL      1NR    C19 H27 N5 O2 S1

RESIDUE   1NS     46
CONECT      C01    4 S02  H1   H2   H3
CONECT      S02    4 C01  N03  O24  O25
CONECT      N03    3 S02  C04  H4
CONECT      C04    4 N03  C05  H5   H6
CONECT      C05    4 C04  C06  H7   H8
CONECT      C06    4 C05  C07  C23  H9
CONECT      C07    4 C06  C08  H10  H11
CONECT      C08    4 C07  N09  H12  H13
CONECT      N09    3 C08  C10  C22
CONECT      C10    3 N09  C11  N21
CONECT      C11    3 C10  C12  S18
CONECT      C12    3 C11  C13  N19
CONECT      C13    3 C12  C14  H14
CONECT      C14    3 C13  C15  S18
CONECT      C15    3 C14  N16  O17
CONECT      N16    3 C15  H15  H16
CONECT      O17    1 C15
CONECT      S18    2 C11  C14
CONECT      N19    2 C12  C20
CONECT      C20    3 N19  N21  H17
CONECT      N21    2 C10  C20
CONECT      C22    4 N09  C23  H18  H19
CONECT      C23    4 C06  C22  H20  H21
CONECT      O24    1 S02
CONECT      O25    1 S02
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 C06
CONECT      H10    1 C07
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C08
CONECT      H14    1 C13
CONECT      H15    1 N16
CONECT      H16    1 N16
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C23
END   
HET    1NS             46
HETNAM     1NS 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thi
HETNAM   2 1NS eno[3,2-d]pyrimidine-6-carboxamide
FORMUL      1NS    C15 H21 N5 O3 S2

RESIDUE   1NT     43
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  O2
CONECT      O3P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C1   O3   CI3
CONECT      C1     3 C2   O1   O2'
CONECT      O1     2 C1   HO1
CONECT      O2'    1 C1
CONECT      O3     2 C2   HO3
CONECT      CI3    4 C2   CA1 HI31 HI32
CONECT      CA1    4 CI3  OA1  CA2  HA1
CONECT      OA1    2 CA1 HOA1
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2 HOA2
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3 HOA3
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4 HOA4
CONECT      CA5    4 CA4  OP4 HA51 HA52
CONECT      OP4    2 CA5  PA
CONECT      PA     4 OP4  OP3  OP1  OP2
CONECT      OP3    2 PA  HOP3
CONECT      OP1    2 PA  HOP1
CONECT      OP2    1 PA
xxCONECT     HO2P    1 O2P
xxCONECT     HO1P    1 O1P
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT      HA1    1 CA1
CONECT     HOA1    1 OA1
CONECT      HA2    1 CA2
CONECT     HOA2    1 OA2
CONECT      HA3    1 CA3
CONECT     HOA3    1 OA3
CONECT      HA4    1 CA4
CONECT     HOA4    1 OA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
END   
HET    1NT             43
HETNAM     1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO
HETNAM   2 1NT NOOXY)OCTANOIC ACID
FORMUL      1NT    C8 H18 O15 P2

RESIDUE   1NU     44
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
END   
HET    1NU             44
HETNAM     1NU 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy
HETNAM   2 1NU ]quinazolin-4(1H)-one
FORMUL      1NU    C22 H12 F6 N2 O2

RESIDUE   1NV     48
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  H12  H13
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 N35
CONECT      H13    1 N35
END   
HET    1NV             48
HETNAM     1NV 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol
HETNAM   2 1NV in-6-yl]oxy}-2-(trifluoromethyl)benzamide
FORMUL      1NV    C23 H13 F6 N3 O3

RESIDUE   1NW     57
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  H12
CONECT      C36    3 N35  C37  C41
CONECT      C37    3 C36  N38  H13
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H14
CONECT      C40    3 C39  C41  H15
CONECT      C41    3 C36  C40  H16
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 N35
CONECT      H13    1 C37
CONECT      H14    1 C39
CONECT      H15    1 C40
CONECT      H16    1 C41
END   
HET    1NW             57
HETNAM     1NW 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol
HETNAM   2 1NW in-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzam
HETNAM   3 1NW ide
FORMUL      1NW    C28 H16 F6 N4 O3

RESIDUE   1NX     56
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N4   C31  H2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C15
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N11  C15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  N14  O16
CONECT      N14    2 C13  C15
CONECT      C15    3 C7   C10  N14
CONECT      O16    2 C13  C17
CONECT      C17    3 O16  C18  C30
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C28
CONECT      C20    4 C19  N22  C26  H20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C24  O25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O25    1 C23
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C19  C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C17  C29  H30
CONECT      C31    4 C2   C32  C33  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C31  C32 H331 H332
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H4     1 N4
CONECT      H31    1 C31
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    1NX             56
HETNAM     1NX 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[
HETNAM   2 1NX (1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-ca
HETNAM   3 1NX rboxamide
FORMUL      1NX    C23 H25 N5 O3

RESIDUE   1NZ     55
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  O34  N35
CONECT      O34    2 C33  C37
CONECT      N35    2 C33  C36
CONECT      C36    3 N35  C37  N41
CONECT      C37    3 O34  C36  C38
CONECT      C38    3 C37  C39  H12
CONECT      C39    3 C38  C40  H13
CONECT      C40    3 C39  N41  H14
CONECT      N41    2 C36  C40
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C38
CONECT      H13    1 C39
CONECT      H14    1 C40
END   
HET    1NZ             55
HETNAM     1NZ 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluorometh
HETNAM   2 1NZ yl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-o
HETNAM   3 1NZ ne
FORMUL      1NZ    C28 H14 F6 N4 O3

RESIDUE   1O0     53
CONECT      C1     3 C2   C6   F31
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   F28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   F32
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N10  H3   H4
CONECT      N8     2 C9   C17
CONECT      C9     3 N8   N10  H5
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 N8   C12  O18
CONECT      O18    1 C17
CONECT      F19    1 C27
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  C33
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 F19  C26  F29  F30
CONECT      F28    1 C3
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      F31    1 C1
CONECT      F32    1 C5
CONECT      C33    3 C25  C34  N35
CONECT      C34    3 C33  C38  H12
CONECT      N35    2 C33  C36
CONECT      C36    3 N35  C37  H13
CONECT      C37    3 C36  C38  H14
CONECT      C38    3 C34  C37  H15
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C34
CONECT      H13    1 C36
CONECT      H14    1 C37
CONECT      H15    1 C38
END   
HET    1O0             53
HETNAM     1O0 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,
HETNAM   2 1O0 6-trifluorobenzyl)quinazolin-4(1H)-one
FORMUL      1O0    C27 H15 F6 N3 O2

RESIDUE   1O1     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H5
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C11  C15  H8
CONECT      C17    3 C12  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H9
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  C24  H11
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      C27    3 C24  O29  O30
CONECT      C28    4 C3   H14  H15  H16
CONECT      O29    2 C27  H17
CONECT      O30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 O19
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C26
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 O29
END   
HET    1O1             47
HETNAM     1O1 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino
HETNAM   2 1O1 }benzoic acid
FORMUL      1O1    C21 H17 N1 O7 S1

RESIDUE   1O2    133
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAL
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAL    4 O1   CAM  HAL HALA
CONECT      CAM    4 CAL  OAN  CBF  HAM
CONECT      OAN    2 CAM  CAO
CONECT      CAO    3 OAN  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAO  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  HBE HBEA HBEB
CONECT      CBF    4 CAM  OBG  HBF HBFA
CONECT      OBG    2 CBF  CBH
CONECT      CBH    3 OBG  OBI  CBJ
CONECT      OBI    1 CBH
CONECT      CBJ    4 CBH  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBZ  HBX HBXA
CONECT      CBZ    4 CBX  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  HCA HCAA HCAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
END   
HET    1O2            133
HETSYN     1O2 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-g
HETSYN   2 1O2 lycerol
HETNAM     1O2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy
HETNAM   2 1O2 )propyl (9Z)-octadec-9-enoate
FORMUL      1O2    C43 H80 O10

RESIDUE   1O3     41
CONECT      C1     3 C2   C6   F27
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   BR1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   S7
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H4
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C11  C15  H7
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H8
CONECT      O19    1 C17
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C25  H11
CONECT      C25    3 C24  C26  H12
CONECT      C26    3 C21  C25  H13
CONECT      F27    1 C1
CONECT      BR1    1 C3
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 N10
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 O18
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C26
END   
HET    1O3             41
HETNAM     1O3 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybe
HETNAM   2 1O3 nzoic acid
FORMUL      1O3    C19 H13 Br1 F1 N1 O5 S1

RESIDUE   1O5     50
CONECT      O3     1 S
CONECT      S      4 O3   O2   N3   C12
CONECT      O2     1 S
CONECT      N3     3 S    H1   H2
CONECT      C12    3 S    C11  C13
CONECT      C11    3 C12  C10  H3
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H4   H5   H6
CONECT      C15    3 C13  C16  H7
CONECT      C16    3 C15  C10  H8
CONECT      C10    3 C11  C16  C7
CONECT      C7     3 C10  N2   C8
CONECT      N2     2 C7   N1
CONECT      N1     3 N2   C6   H9
CONECT      C8     3 C7   C9   C6
CONECT      C9     3 C8   C3   H10
CONECT      C3     3 C9   O1   C4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H11  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      C6     3 N1   C8   C5
CONECT      C5     3 C6   C4   H16
CONECT      C4     3 C3   C5   C17
CONECT      C17    3 C4   C20  C18
CONECT      C20    3 C17  N5   H17
CONECT      N5     2 C20  N4
CONECT      N4     3 N5   C19  C18
CONECT      C19    4 N4   H18  H19  H20
CONECT      C18    3 C17  N4   H21
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H10    1 C9
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C5
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C18
CONECT      H9     1 N1
END   
HET    1O5             50
HETNAM     1O5 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-y
HETNAM   2 1O5 l]-2-methylbenzenesulfonamide
FORMUL      1O5    C20 H21 N5 O3 S1

RESIDUE   1O6     58
CONECT      C1     4 C2   C6   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   C28  H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C1   C5   C7   H10
CONECT      C7     3 C6   O8   N10
CONECT      O8     1 C7
CONECT      C9     4 N10  C29  C30  H11
CONECT      N10    3 C7   C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      C17    3 C12  O18  O19
CONECT      O18    2 C17  H15
CONECT      O19    1 C17
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  H20
CONECT      C28    4 C3   H21  H22  H23
CONECT      C29    4 C9   H24  H25  H26
CONECT      C30    4 C9   H27  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C9
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 O18
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
END   
HET    1O6             58
HETNAM     1O6 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami
HETNAM   2 1O6 no}-5-phenoxybenzoic acid
FORMUL      1O6    C24 H29 N1 O4

RESIDUE   1O8     44
CONECT      C2'    4 C1'  C7   H1   H2
CONECT      C1'    4 C2'  C18  H3   H4
CONECT      C18    4 C1'  C5   H5   H6
CONECT      C5     3 C18  C4   C6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   C6   H10
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C2'  C6   C8
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9   H12  H13  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13  H18  H19  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C15  H22
CONECT      H1     1 C2'
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C8
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C14
CONECT      H22    1 O2
END   
HET    1O8             44
HETNAM     1O8 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3
HETNAM   2 1O8 ,7-dimethylocta-2,4,6-trienoic acid
FORMUL      1O8    C20 H22 O2

RESIDUE   1OA     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F26
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   H5
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  N12  H6
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C18
CONECT      C14    3 C10  N13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  C20
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 N13  C17  O19
CONECT      O19    2 C18  H8
CONECT      C20    4 C16  C21  C25  H9
CONECT      C21    4 C20  C22  H10  H11
CONECT      C22    4 C21  N23  H12  H13
CONECT      N23    3 C22  C24  H14
CONECT      C24    4 N23  C25  H16  H17
CONECT      C25    4 C20  C24  H18  H19
CONECT      F26    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N7
CONECT      H6     1 C11
CONECT      H7     1 C17
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 N23
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H8     1 O19
END   
HET    1OA             44
HETNAM     1OA N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo
HETNAM   2 1OA [1,5-a]pyrimidine-3-carboxamide
FORMUL      1OA    C18 H18 F1 N5 O2

RESIDUE   1OB     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   N11  O27
CONECT      N11    3 C10  C12  N16
CONECT      C12    3 N11  N13  C14
CONECT      N13    2 C8   C12
CONECT      C14    3 C12  C15  C17
CONECT      C15    3 C14  N16  H9
CONECT      N16    2 N11  C15
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H10
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  F26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C20  C24  H14
CONECT      F26    1 C23
CONECT      O27    2 C10  H8
CONECT      C28    2 C3   N29
CONECT      N29    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H9     1 C15
CONECT      H10    1 N19
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H8     1 O27
END   
HET    1OB             43
HETNAM     1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[
HETNAM   2 1OB 1,5-a]pyrimidine-3-carboxamide
FORMUL      1OB    C21 H14 F1 N5 O2

RESIDUE   1OC     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F38
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C5   C8   C16
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  N17
CONECT      C11    3 C10  N12  H6
CONECT      N12    3 C11  C14  H7
CONECT      C14    3 C9   N12  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 C7   N15  H8
CONECT      N17    3 C10  C18  H9
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C24
CONECT      C21    3 C20  N22  H10
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24  C28
CONECT      C24    3 C20  N23  N25
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  N29
CONECT      C27    3 C26  C28  H11
CONECT      C28    3 N23  C27  H12
CONECT      N29    3 C26  C30  H13
CONECT      C30    4 N29  C31  H14  H15
CONECT      C31    4 C30  C32  C36  H16
CONECT      C32    4 C31  C33  H17  H18
CONECT      C33    4 C32  N34  H19  H20
CONECT      N34    3 C33  C35  H21
CONECT      C35    4 N34  C36  H23  H24
CONECT      C36    4 C31  C35  F37  H25
CONECT      F37    1 C36
CONECT      F38    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 N12
CONECT      H8     1 C16
CONECT      H9     1 N17
CONECT      H10    1 C21
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 N29
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 N34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C36
END   
HET    1OC             61
HETNAM     1OC N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-
HETNAM   2 1OC ({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo
HETNAM   3 1OC [1,5-a]pyrimidine-3-carboxamide
FORMUL      1OC    C26 H24 F2 N8 O1

RESIDUE   1OD     79
CONECT      O34    1 C33
CONECT      C33    3 O34  C35  N32
CONECT      C35    3 C33  C40  C36
CONECT      C40    3 C35  C39  H1
CONECT      C39    3 C40  C38  H2
CONECT      C38    3 C39  C37  H3
CONECT      C37    3 C38  O41  C36
CONECT      O41    2 C37  H4
CONECT      C36    3 C35  C37  O42
CONECT      O42    2 C36  H5
CONECT      N32    3 C33  C31  H6
CONECT      C31    4 N32  C30  H7   H8
CONECT      C30    4 C31  C29  H9   H10
CONECT      C29    4 C30  N14  H11  H12
CONECT      N14    3 C29  C12  C15
CONECT      C12    3 N14  O13  C10
CONECT      O13    1 C12
CONECT      C10    4 C12  C9   N11  H13
CONECT      C9     4 C10  C43  O8   H14
CONECT      C43    4 C9   H15  H16  H17
CONECT      O8     2 C9   C7
CONECT      N11    2 C10  C7
CONECT      C7     3 O8   N11  C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   O44  C5
CONECT      O44    2 C6   H18
CONECT      C5     3 C6   O45  C4
CONECT      O45    2 C5   H19
CONECT      C4     3 C5   C3   H20
CONECT      C3     3 C4   C2   H21
CONECT      C2     3 C1   C3   H22
CONECT      C15    4 N14  C16  H23  H24
CONECT      C16    4 C15  C17  H25  H26
CONECT      C17    4 C16  N18  H27  H28
CONECT      N18    3 C17  C19  H29
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C26  C22
CONECT      C26    3 C21  O27  C25
CONECT      O27    2 C26  H30
CONECT      C25    3 C26  O28  C24
CONECT      O28    2 C25  H31
CONECT      C24    3 C25  C23  H32
CONECT      C23    3 C24  C22  H33
CONECT      C22    3 C21  C23  H34
CONECT      H1     1 C40
CONECT      H2     1 C39
CONECT      H3     1 C38
CONECT      H4     1 O41
CONECT      H5     1 O42
CONECT      H6     1 N32
CONECT      H7     1 C31
CONECT      H8     1 C31
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C43
CONECT      H16    1 C43
CONECT      H17    1 C43
CONECT      H18    1 O44
CONECT      H19    1 O45
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 N18
CONECT      H30    1 O27
CONECT      H31    1 O28
CONECT      H32    1 C24
CONECT      H33    1 C23
CONECT      H34    1 C22
END   
HET    1OD             79
HETSYN     1OD fluvibactin
HETNAM     1OD (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-
HETNAM   2 1OD 2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol
HETNAM   3 1OD e-4-carboxamide
FORMUL      1OD    C31 H34 N4 O10

RESIDUE   1OG     48
CONECT      CAB    4 CBA  H1   H2   H3
CONECT      CBA    4 CAB  CAC  CAD  OAS
CONECT      CAC    4 CBA  H4   H5   H6
CONECT      CAD    4 CBA  H7   H8   H9
CONECT      OAS    2 CBA  CAW
CONECT      CAW    3 OAS  OAH  CAN
CONECT      OAH    1 CAW
CONECT      CAN    4 CAW  CAV  SAZ  H10
CONECT      CAV    4 CAN  CAL  CAM  H11
CONECT      CAL    3 CAV  OAE  H12
CONECT      OAE    1 CAL
CONECT      CAM    3 CAV  NAQ  H13
CONECT      NAQ    2 CAM  CAY
CONECT      CAY    3 NAQ  CAU  CAX
CONECT      CAU    3 CAY  OAK  OAG
CONECT      OAK    2 CAU  H15
CONECT      OAG    1 CAU
CONECT      CAX    3 CAY  CAP  CAO
CONECT      CAP    4 CAX  SAZ  H16  H17
CONECT      SAZ    4 CAN  CAP  OAI  OAJ
CONECT      OAI    1 SAZ
CONECT      OAJ    1 SAZ
CONECT      CAO    4 CAX  OAR  H18  H14
CONECT      OAR    2 CAO  CAT
CONECT      CAT    3 OAR  CAA  OAF
CONECT      CAA    4 CAT  H19  H20  H21
CONECT      OAF    1 CAT
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAN
CONECT      H11    1 CAV
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H15    1 OAK
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAO
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H14    1 CAO
END   
HET    1OG             48
HETSYN     1OG (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbo
HETSYN   2 1OG nyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxyli
HETSYN   3 1OG c acid 1,1-dioxide
HETNAM     1OG  7-alkylidenecephalosporin DCM-1-10, bound form 
FORMUL      1OG    C16 H21 N1 O9 S1

RESIDUE   1OH     32
CONECT      O2     2 C13  H2
CONECT      C13    3 O2   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C4   H15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C4   H11
CONECT      C4     3 C15  C11  C2
CONECT      C2     4 C4   C5   C3   C1
CONECT      C5     4 C2   H51  H52  H53
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     3 C2   C6   C10
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      H2     1 O2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1OH             32
HETSYN     1OH 2-(4'-Hydroxyphenyl)-2-phenylpropane, 4-alpha-Cumylphen
HETSYN   2 1OH ol
HETNAM     1OH 4-(1-methyl-1-phenylethyl)phenol
FORMUL      1OH    C15 H16 O1

RESIDUE   1OJ     71
CONECT      C13    3 C12  O14  N15
CONECT      C18    3 C17  C19  O23
CONECT      C17    3 C18  C16  H1
CONECT      C16    3 C17  C21  C12
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H2
CONECT      C21    3 C16  C20  H3
CONECT      C24    4 O23  C25  H4   H5
CONECT      C12    4 C13  C16  N11  H6
CONECT      C34    3 C33  C35  H7
CONECT      C27    4 C26  H8   H9   H10
CONECT      C33    3 C34  C32  H11
CONECT      C1     3 N2   C6   H12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H14
CONECT      C7     3 C4   C8   H15
CONECT      C8     3 C7   C9   H16
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H17
CONECT      N11    3 C12  C9   H18
CONECT      O14    1 C13
CONECT      N15    3 C13  S29  H19
CONECT      O22    2 C19  C26
CONECT      O23    2 C18  C24
CONECT      C25    4 C24  H20  H21  H22
CONECT      C26    4 C27  O22  C28  H23
CONECT      C28    4 C26  H24  H25  H26
CONECT      S29    4 N15  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    3 C33  S29  C37
CONECT      C35    3 C34  C36  H27
CONECT      C36    3 C35  C37  S38
CONECT      C37    3 C32  C36  H28
CONECT      S38    4 C36  O39  O40  N41
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      N41    3 S38  H29  H30
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C12
CONECT      H7     1 C34
CONECT      H8     1 C27
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C33
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C10
CONECT      H18    1 N11
CONECT      H19    1 N15
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C35
CONECT      H28    1 C37
CONECT      H29    1 N41
CONECT      H30    1 N41
END   
HET    1OJ             71
HETNAM     1OJ (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinol
HETNAM   2 1OJ in-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
FORMUL      1OJ    C28 H30 N4 O7 S2

RESIDUE   1OK     68
CONECT      C13    3 C18  C12  C14
CONECT      C18    3 C13  C17  H1
CONECT      C17    3 C18  C16  H2
CONECT      C16    3 C17  C15  N20
CONECT      C15    3 C16  C12  H3
CONECT      C21    4 C22  C23  N20  H4
CONECT      C22    3 C21  C24  C28
CONECT      C23    3 C21  N1   O36
CONECT      C24    3 C22  C25  H5
CONECT      C11    3 C12  C10  H6
CONECT      C12    3 C13  C15  C11
CONECT      C34    4 C33  H7   H8   H9
CONECT      C27    3 C26  C28  H10
CONECT      C33    4 C34  O29  C35  H11
CONECT      N1     3 C23  S2   H12
CONECT      S2     4 N1   C3   O37  O38
CONECT      C3     3 S2   C4   C8
CONECT      C4     3 C3   C5   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C7   H15
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C3   C7   H17
CONECT      N9     2 C10  C14
CONECT      C10    3 C11  N9   H18
CONECT      C14    3 C13  N9   N19
CONECT      N19    3 C14  H19  H20
CONECT      N20    3 C16  C21  H21
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C27  C25  O29
CONECT      C28    3 C22  C27  H22
CONECT      O29    2 C33  C26
CONECT      O30    2 C25  C31
CONECT      C31    4 O30  C32  H23  H24
CONECT      C32    4 C31  H25  H26  H27
CONECT      C35    4 C33  H28  H29  H30
CONECT      O36    1 C23
CONECT      O37    1 S2
CONECT      O38    1 S2
CONECT      H1     1 C18
CONECT      H2     1 C17
CONECT      H3     1 C15
CONECT      H4     1 C21
CONECT      H5     1 C24
CONECT      H6     1 C11
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C34
CONECT      H10    1 C27
CONECT      H11    1 C33
CONECT      H12    1 N1
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C10
CONECT      H19    1 N19
CONECT      H20    1 N19
CONECT      H21    1 N20
CONECT      H22    1 C28
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C35
CONECT      H29    1 C35
CONECT      H30    1 C35
END   
HET    1OK             68
HETNAM     1OK (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(
HETNAM   2 1OK propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
FORMUL      1OK    C28 H30 N4 O5 S1

RESIDUE   1OL     35
CONECT      C1     4 C3   H1   H20  H3
CONECT      C2     4 C3   H4   H5   H6
CONECT      C3     4 C1   C2   C4   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      N      3 C5   H10  H2
CONECT      C5     4 C4   N    C6   H11
CONECT      C6     4 C5   O1   C7   H12
CONECT      O1     2 C6   H13
CONECT      C7     4 C6   CA   H14  H15
CONECT      CA     4 C7   C9   C    H16
CONECT      C9     4 CA   H17  H18  H19
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H20    1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 O1
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 CA
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    1OL             35
HETSYN     1OL Leu*Ala
HETNAM     1OL (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid
FORMUL      1OL    C10 H21 N1 O3

RESIDUE   1OM     52
CONECT      O1     2 C5   H1
CONECT      C5     3 O1   C4   C6
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C1     4 C2   C14  C8   H27
CONECT      C14    3 C1   C19  C15
CONECT      C19    3 C14  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  N2   C16
CONECT      N2     3 C17  C23  C22
CONECT      C23    4 N2   H9   H10  H11
CONECT      C22    4 N2   H12  H13  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      C8     3 C1   C13  C9
CONECT      C13    3 C8   C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C11    3 C12  N1   C10
CONECT      N1     3 C11  C21  C20
CONECT      C21    4 N1   H19  H20  H21
CONECT      C20    4 N1   H22  H23  H24
CONECT      C10    3 C11  C9   H25
CONECT      C9     3 C8   C10  H26
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C10
CONECT      H26    1 C9
CONECT      H27    1 C1
END   
HET    1OM             52
HETNAM     1OM 4-{bis[4-(dimethylamino)phenyl]methyl}phenol
FORMUL      1OM    C23 H26 N2 O1

RESIDUE   1ON     18
CONECT      O10    1 C7
CONECT      C7     3 O10  C8   C6
CONECT      C8     4 C7   C9   H1   H7
CONECT      C9     4 C8   C5   H2   H8
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C5     3 C9   C6   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C9
END   
HET    1ON             18
HETSYN     1ON 1-indanone
HETNAM     1ON 2,3-dihydro-1H-inden-1-one
FORMUL      1ON    C9 H8 O1

RESIDUE   1OP     40
CONECT      C10    4 C11  C09  H1   H2
CONECT      C11    4 C10  O2   H3   H4
CONECT      N      3 CA   H5   H6
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H9
CONECT      CD2    3 CG   CE2  H10
CONECT      CE1    3 CD1  CZ   H11
CONECT      CE2    3 CD2  CZ   H12
CONECT      CZ     3 CE1  CE2  O1
CONECT      O1     2 CZ   C07
CONECT      C07    4 O1   C08  H13  H14
CONECT      C08    4 C07  C09  H15  H16
CONECT      C09    4 C10  C08  H17  H18
CONECT      O2     2 C11  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 N
CONECT      H6     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H9     1 CD1
CONECT      H10    1 CD2
CONECT      H11    1 CE1
CONECT      H12    1 CE2
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    1OP             40
HETNAM     1OP O-(5-hydroxypentyl)-L-tyrosine
FORMUL      1OP    C14 H21 N1 O4

RESIDUE   1OR     52
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H10
CONECT      N9     3 C1'  C4   C8
CONECT      N6     3 C6   C26  C23
CONECT      C26    4 N6   C27  H11  H12
CONECT      C27    4 C26  C28  H13  H14
CONECT      C28    4 C27  H15  H16  H17
CONECT      C23    4 N6   C24  H18  H19
CONECT      C24    4 C23  C25  H20  H21
CONECT      C25    4 C24  H22  H23  H24
CONECT      H1     1 O1P
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C2
CONECT      H10    1 C8
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
END   
HET    1OR             52
HETNAM     1OR (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]t
HETNAM   2 1OR etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-dio
HETNAM   3 1OR l 2-oxide
FORMUL      1OR    C16 H24 N5 O6 P1

RESIDUE   1OS     27
CONECT      O1     1 P
CONECT      P      4 O1   O2   O3   C6
CONECT      O2     2 P    H1
CONECT      O3     2 P    H2
CONECT      C6     4 P    N3   C5   H3
CONECT      N3     3 C6   H4   H5
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C8   C1   C3
CONECT      C1     3 C2   N1   N2
CONECT      N1     3 C1   H9   H10
CONECT      N2     2 C1   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C5   C3   H13
CONECT      H1     1 O2
CONECT      H2     1 O3
CONECT      H3     1 C6
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N1
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    1OS             27
HETNAM     1OS [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid
FORMUL      1OS    C8 H12 N3 O3 P1

RESIDUE   1OT     29
CONECT      O1     2 P    H1
CONECT      P      4 O1   O2   O3   C1
CONECT      O2     2 P    H2
CONECT      O3     1 P
CONECT      C1     4 P    N1   C2   H3
CONECT      N1     3 C1   H4   H5
CONECT      C2     3 C1   C10  C3
CONECT      C10    3 C2   C9   H7
CONECT      C9     3 C10  C5   H8
CONECT      C5     3 C9   C4   N2
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C2   C4   H10
CONECT      N2     3 C5   N3   C6
CONECT      N3     2 N2   C8
CONECT      C8     3 N3   C7   H11
CONECT      C7     3 C8   C6   H12
CONECT      C6     3 N2   C7   H13
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C1
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C6
END   
HET    1OT             29
HETNAM     1OT {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic 
HETNAM   2 1OT acid
FORMUL      1OT    C10 H12 N3 O3 P1

RESIDUE   1OU     29
CONECT      O1     1 P
CONECT      P      4 O1   O2   O3   C6
CONECT      O2     2 P    H1
CONECT      O3     2 P    H2
CONECT      C6     4 P    N4   C5   H3
CONECT      N4     3 C6   H4   H5
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C8   C3   N3
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      N3     3 C2   C1   H11
CONECT      C1     3 N3   N1   N2
CONECT      N1     2 C1   H12
CONECT      N2     3 C1   H13  H14
CONECT      H1     1 O2
CONECT      H2     1 O3
CONECT      H3     1 C6
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 N3
CONECT      H12    1 N1
CONECT      H13    1 N2
CONECT      H14    1 N2
END   
HET    1OU             29
HETNAM     1OU [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic ac
HETNAM   2 1OU id
FORMUL      1OU    C8 H13 N4 O3 P1

RESIDUE   1OV     28
CONECT      N1     2 C1   H1
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C1   H2   H3
CONECT      N3     3 C1   C2   H4
CONECT      C2     4 N3   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N4   P    H11
CONECT      N4     3 C5   H12  H13
CONECT      P      4 C5   O1   O3   O2
CONECT      O1     1 P
CONECT      O3     2 P    H15
CONECT      O2     2 P    H16
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 N4
CONECT      H13    1 N4
xxCONECT      H15    1 O3
xxCONECT      H16    1 O2
END   
HET    1OV             28
HETNAM     1OV [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid
FORMUL      1OV    C5 H15 N4 O3 P1

RESIDUE   1OX     33
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C2   C7   H4
CONECT      C5     3 N17  N19  H5
CONECT      C6     3 C3   C7   N17
CONECT      C7     3 C4   C6   N19
CONECT      C8     3 C9   C10  H6
CONECT      C9     3 C8   C14  H7
CONECT      C10    3 C8   C12  H8
CONECT      C11    3 C13  C15  H9
CONECT      C12    3 C10  N20  H11
CONECT      C13    3 C11  C16  N18
CONECT      C14    3 C9   N18  N20
CONECT      C15    3 C11  N20  O21
CONECT      C16    4 C13  N19  H12  H13
CONECT      N17    2 C5   C6
CONECT      N18    2 C13  C14
CONECT      N19    3 C5   C7   C16
CONECT      N20    3 C12  C14  C15
CONECT      O21    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H11    1 C12
CONECT      H12    1 C16
CONECT      H13    1 C16
END   
HET    1OX             33
HETNAM     1OX 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidi
HETNAM   2 1OX n-4-one
FORMUL      1OX    C16 H12 N4 O1

RESIDUE   1OY     68
CONECT      C1     4 C10  N1   C2   H1
CONECT      C10    3 C1   N11  O10
CONECT      N11    3 C10  C12  H2
CONECT      C12    4 N11  C13  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  O14  C15  H7
CONECT      O14    2 C14  H8
CONECT      C15    4 C14  O15  H9   H10
CONECT      O15    2 C15  H11
CONECT      O10    1 C10
CONECT      N1     3 C1   C4   H12
CONECT      C2     4 C1   C21  C3   H14
CONECT      C21    3 C2   C26  C22
CONECT      C26    3 C21  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C22    3 C21  F2   C23
CONECT      F2     1 C22
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C25  C23  H17
CONECT      C3     4 C2   C37  C31  C4
CONECT      C37    2 C3   N37
CONECT      N37    1 C37
CONECT      C31    3 C3   C32  C36
CONECT      C32    3 C31  F3   C33
CONECT      F3     1 C32
CONECT      C33    3 C32  C34  H18
CONECT      C36    3 C31  C35  H19
CONECT      C35    3 C36  C34  H20
CONECT      C34    3 C33  C35  CL3
CONECT      CL3    1 C34
CONECT      C4     4 N1   C3   C41  H21
CONECT      C41    4 C4   C42  H22  H23
CONECT      C42    4 C41  C45  C44  C43
CONECT      C45    4 C42  H24  H25  H26
CONECT      C44    4 C42  H27  H28  H29
CONECT      C43    4 C42  H30  H31  H32
CONECT      H1     1 C1
CONECT      H2     1 N11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 O15
CONECT      H12    1 N1
CONECT      H14    1 C2
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C24
CONECT      H18    1 C33
CONECT      H19    1 C36
CONECT      H20    1 C35
CONECT      H21    1 C4
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H26    1 C45
CONECT      H27    1 C44
CONECT      H28    1 C44
CONECT      H29    1 C44
CONECT      H30    1 C43
CONECT      H31    1 C43
CONECT      H32    1 C43
END   
HET    1OY             68
HETNAM     1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fl
HETNAM   2 1OY uorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-
HETNAM   3 1OY dimethylpropyl)-D-prolinamide
FORMUL      1OY    C27 H31 Cl2 F2 N3 O3

RESIDUE   1P1    146
CONECT      C      3 N    O    C5
CONECT      N      3 C    C25  HN
CONECT      O      1 C
CONECT      C1     3 C2   N2   C3
CONECT      N1     3 C3   C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 C1   C6   HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   N1   H3
CONECT      N3     3 C8   C9   C10
CONECT      O3     1 C17
CONECT      C4     4 N1   H4   H4A  H4B
CONECT      N4     3 C7   C12  HN4
CONECT      O4     1 C22
CONECT      C5     3 C    N1   C2
CONECT      N5     3 C14  C15  C16
CONECT      O5     1 C26
CONECT      C6     3 O1   N2   C10
CONECT      N6     2 C13  C16
CONECT      O6     1 C32
CONECT      C7     3 N4   C8   C11
CONECT      N7     3 C13  C17  HN7
CONECT      O7     1 C38
CONECT      C8     3 N3   C7   H8
CONECT      N8     3 C18  C20  C21
CONECT      O8     1 C43
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      N9     2 C18  C19
CONECT      O9     1 C48
CONECT      C10    3 N3   C6   C11
CONECT      N10    3 C19  C22 HN10
CONECT      C11    3 C7   C10  H11
CONECT      N11    3 C23 HN11 HN1A
CONECT      C12    3 O2   N4   C16
CONECT      N12    3 C26  C51 HN12
CONECT      C13    3 N6   N7   C14
CONECT      N13    3 C29  C30  C31
CONECT      C14    3 N5   C13  H14
CONECT      N14    3 C27  C32 HN14
CONECT      C15    4 N5   H15 H15A H15B
CONECT      N15    3 C35  C36  C37
CONECT      C16    3 N5   N6   C12
CONECT      N16    3 C34  C38 HN16
CONECT      C17    3 O3   N7   C18
CONECT      N17    3 C40  C41  C42
CONECT      C18    3 N8   N9   C17
CONECT      N18    2 C39  C42
CONECT      C19    3 N9   N10  C20
CONECT      N19    3 C39  C43 HN19
CONECT      C20    3 N8   C19  H20
CONECT      N20    3 C44  C46  C47
CONECT      C21    4 N8   H21 H21A H21B
CONECT      N21    2 C44  C45
CONECT      C22    3 O4   N10  C49
CONECT      N22    3 C45  C48 HN22
CONECT      C23    4 N11  C24  C48  H23
CONECT      N23    3 C49 HN23 HN2A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N    C24  H25 H25A
CONECT      C26    3 O5   N12  C31
CONECT      C27    3 N14  C28  C29
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 N13  C27  H29
CONECT      C30    4 N13  H30 H30A H30B
CONECT      C31    3 N13  C26  C28
CONECT      C32    3 O6   N14  C37
CONECT      C33    3 C34  C37  H33
CONECT      C34    3 N16  C33  C35
CONECT      C35    3 N15  C34  H35
CONECT      C36    4 N15  H36 H36A H36B
CONECT      C37    3 N15  C32  C33
CONECT      C38    3 O7   N16  C42
CONECT      C39    3 N18  N19  C40
CONECT      C40    3 N17  C39  H40
CONECT      C41    4 N17  H41 H41A H41B
CONECT      C42    3 N17  N18  C38
CONECT      C43    3 O8   N19  C44
CONECT      C44    3 N20  N21  C43
CONECT      C45    3 N21  N22  C46
CONECT      C46    3 N20  C45  H46
CONECT      C47    4 N20  H47 H47A H47B
CONECT      C48    3 O9   N22  C23
CONECT      C49    4 C22  N23  C50  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 N12  C50  H51 H51A
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
END   
HET    1P1            146
HETSYN     1P1 Cyclic Polyamide
HETNAM     1P1 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octameth
HETNAM   2 1P1 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6
HETNAM   3 1P1 0,61,64,65-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~
HETNAM   4 1P1 16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexacont
HETNAM   5 1P1 a-1(58),4(66),6,10(65),12,16(64),18,27(63),29,33(62),35
HETNAM   6 1P1 ,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32
HETNAM   7 1P1 ,38,44,50,55-decone
FORMUL      1P1    C52 H60 N24 O10

RESIDUE   1P2    148
CONECT      C      3 N    O    C5
CONECT      N      3 C    C25  HN
CONECT      O      1 C
CONECT      C1     3 C2   N2   C3
CONECT      N1     3 C3   C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 C1   C6   HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   N1   H3
CONECT      N3     3 C8   C9   C10
CONECT      O3     1 C17
CONECT      C4     4 N1   H4   H4A  H4B
CONECT      N4     3 C7   C12  HN4
CONECT      O4     1 C22
CONECT      C5     3 C    N1   C2
CONECT      N5     3 C14  C15  C16
CONECT      O5     1 C26
CONECT      C6     3 O1   N2   C10
CONECT      O6     1 C32
CONECT      C7     3 N4   C8   C11
CONECT      N7     3 C13  C17  HN7
CONECT      O7     1 C38
CONECT      C8     3 N3   C7   H8
CONECT      N8     3 C18  C20  C21
CONECT      O8     1 C43
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      N9     2 C18  C19
CONECT      O9     1 C48
CONECT      C10    3 N3   C6   C11
CONECT      N10    3 C19  C22 HN10
CONECT      C11    3 C7   C10  H11
CONECT      N11    3 C24 HN11 HN1A
CONECT      C12    3 O2   N4   C16
CONECT      N12    3 C26  C51 HN12
CONECT      C13    3 N7   C14  C60
CONECT      N13    3 C29  C30  C31
CONECT      C14    3 N5   C13  H14
CONECT      N14    3 C27  C32 HN14
CONECT      C15    4 N5   H15 H15A H15B
CONECT      N15    3 C35  C36  C37
CONECT      C16    3 N5   C12  C60
CONECT      N16    3 C34  C38 HN16
CONECT      C17    3 O3   N7   C18
CONECT      N17    3 C40  C41  C42
CONECT      C18    3 N8   N9   C17
CONECT      C19    3 N9   N10  C20
CONECT      N19    3 C39  C43 HN19
CONECT      C20    3 N8   C19  H20
CONECT      N20    3 C44  C46  C47
CONECT      C21    4 N8   H21 H21A H21B
CONECT      N21    2 C44  C45
CONECT      C22    3 O4   N10  C49
CONECT      N22    3 C45  C48 HN22
CONECT      C23    4 C24  C48  H23 H23A
CONECT      N23    3 C50 HN23 HN2A
CONECT      C24    4 N11  C23  C25  H24
CONECT      C25    4 N    C24  H25 H25A
CONECT      C26    3 O5   N12  C31
CONECT      C27    3 N14  C28  C29
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 N13  C27  H29
CONECT      C30    4 N13  H30 H30A H30B
CONECT      C31    3 N13  C26  C28
CONECT      C32    3 O6   N14  C37
CONECT      C33    3 C34  C37  H33
CONECT      C34    3 N16  C33  C35
CONECT      C35    3 N15  C34  H35
CONECT      C36    4 N15  H36 H36A H36B
CONECT      C37    3 N15  C32  C33
CONECT      C38    3 O7   N16  C42
CONECT      C39    3 N19  C40  C61
CONECT      C40    3 N17  C39  H40
CONECT      C41    4 N17  H41 H41A H41B
CONECT      C42    3 N17  C38  C61
CONECT      C43    3 O8   N19  C44
CONECT      C44    3 N20  N21  C43
CONECT      C45    3 N21  N22  C46
CONECT      C46    3 N20  C45  H46
CONECT      C47    4 N20  H47 H47A H47B
CONECT      C48    3 O9   N22  C23
CONECT      C49    4 C22  C50  H49 H49A
CONECT      C50    4 N23  C49  C51  H50
CONECT      C51    4 N12  C50  H51 H51A
CONECT      C60    3 C13  C16  H60
CONECT      C61    3 C39  C42  H61
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H60    1 C60
CONECT      H61    1 C61
END   
HET    1P2            148
HETNAM     1P2 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octameth
HETNAM   2 1P2 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6
HETNAM   3 1P2 0,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~.
HETNAM   4 1P2 1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58)
HETNAM   5 1P2 ,4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61)
HETNAM   6 1P2 ,41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44,
HETNAM   7 1P2 50,55-decone
FORMUL      1P2    C54 H62 N22 O10

RESIDUE   1P3     25
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C20  C4   H3
CONECT      C20    4 C3   N1  H201 H202
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      N1     3 C20  C6   C10
CONECT      C6     4 C5   N1  H6C1 H6C2
CONECT      C7     4 C10 H7C1 H7C2 H7C3
CONECT      C10    3 N1   C7   O11
CONECT      O11    1 C10
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H3     1 C3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    1P3             25
HETNAM     1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE
FORMUL      1P3    C8 H15 N1 O1

RESIDUE   1P5     55
CONECT      N3     3 C4   C6   C2
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 N3   C8   O7
CONECT      C8     4 C6   C10  C14  H8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C15    3 N13  C16  N20
CONECT      C17    3 C21  C16  N18
CONECT      C21    3 C17  C22  C29
CONECT      C22    3 C21  N23  N27
CONECT      C24    3 N23  C25  H24
CONECT      C26    3 C25  N27  H26
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 N3   C1   H2   H2A
CONECT      O7     1 C6
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C15  C12  C14
CONECT      C14    4 C8   N13  H14 H14A
CONECT      C16    3 C15  C17  H16
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C15  C19
CONECT      N23    2 C22  C24
CONECT      C25    3 C24  C26  H25
CONECT      N27    3 C22  C26  N28
CONECT      N28    2 N27  C29
CONECT      C29    3 C21  N28  N30
CONECT      N30    3 C29 HN30 HN3A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    1P5             55
HETNAM     1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid
HETNAM   2 1P5 in-4-yl]-N,N-diethylpiperidine-3-carboxamide
FORMUL      1P5    C20 H26 N8 O1

RESIDUE   1P6     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N4   C21  H2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     3 N4   N6   C10
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C11  N13  N17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C12  C16  N18
CONECT      N18    2 N17  C19
CONECT      C19    3 C11  N18  N20
CONECT      N20    3 C19 HN20 HN2A
CONECT      C21    3 C2   C22  C27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  F25  C26
CONECT      F25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    1P6             42
HETNAM     1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-y
HETNAM   2 1P6 l)pyrazolo[1,5-a]pyrimidin-2-amine
FORMUL      1P6    C18 H16 F1 N7

RESIDUE   1P7     17
CONECT      O9     1 C8
CONECT      C8     3 O9   N7   C10
CONECT      N7     3 C8   C6   H5
CONECT      C6     4 N7   C5   H1   H6
CONECT      C10    3 C8   C11  C5
CONECT      C11    3 C10  C2   H2
CONECT      C2     3 C11  CL1  C3
CONECT      CL1    1 C2
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      H1     1 C6
CONECT      H2     1 C11
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 N7
CONECT      H6     1 C6
END   
HET    1P7             17
HETNAM     1P7 6-chloro-2,3-dihydro-1H-isoindol-1-one
FORMUL      1P7    C8 H6 Cl1 N1 O1

RESIDUE   1P8     17
CONECT      O8     1 C7
CONECT      C7     3 O8   C6   N9
CONECT      C6     4 C7   C5   H1   H2
CONECT      N9     3 C7   C10  H3
CONECT      C10    3 N9   C11  C5
CONECT      C11    3 C10  C2   H4
CONECT      C2     3 C11  BR1  C3
CONECT      BR1    1 C2
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 N9
CONECT      H4     1 C11
CONECT      H5     1 C4
CONECT      H6     1 C3
END   
HET    1P8             17
HETNAM     1P8 6-bromo-1,3-dihydro-2H-indol-2-one
FORMUL      1P8    C8 H6 Br1 N1 O1

RESIDUE   1P9     52
CONECT      O22    1 C21
CONECT      C21    3 O22  N20  C23
CONECT      N20    3 C21  C19  H1
CONECT      C23    4 C21  C24  H2   H3
CONECT      C24    3 C23  C19  C14
CONECT      C19    3 N20  C24  C18
CONECT      C18    3 C19  C16  H4
CONECT      C16    3 C18  BR1  C15
CONECT      BR1    1 C16
CONECT      C15    3 C16  C14  H5
CONECT      C14    3 C24  C15  C13
CONECT      C13    4 C14  N12  H6   H7
CONECT      N12    3 C13  C10  C25
CONECT      C10    3 N12  O11  N9
CONECT      O11    1 C10
CONECT      C25    3 N12  C30  C26
CONECT      C30    3 C25  C29  N9
CONECT      C29    3 C30  C28  H8
CONECT      C28    3 C29  C27  H9
CONECT      C27    3 C28  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      N9     3 C10  C30  C4
CONECT      C4     4 N9   C5   C3   H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6   H15
CONECT      C3     4 C4   C2   H16  H17
CONECT      C2     4 C3   C1   H18  H19
CONECT      C1     4 C2   H20  H21  H22
CONECT      H1     1 N20
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C18
CONECT      H5     1 C15
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C29
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C26
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 O7
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C1
END   
HET    1P9             52
HETNAM     1P9 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)met
HETNAM   2 1P9 hyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic ac
HETNAM   3 1P9 id
FORMUL      1P9    C22 H22 Br1 N3 O4

RESIDUE   1PA     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   CO   HH2  HH3
CONECT      CO     3 CH   O1   O2
CONECT      O1     2 CO   HO1
CONECT      O2     1 CO
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    1PA             29
HETSYN     1PA p-(carboxymethyl)phenylalanine
HETNAM     1PA 4-(carboxymethyl)-L-phenylalanine
FORMUL      1PA    C11 H13 N1 O4

RESIDUE   1PB     32
CONECT      CP     3 CO   CQ   HP
CONECT      CA     3 CB   CG   HA
CONECT      CB     3 CA   CC   HB
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   C1  HDC1 HDC2
CONECT      CG     3 CA   CH   CL
CONECT      CH     3 CG   CI   HH
CONECT      CI     3 CH   CJ   HI
CONECT      C1     3 CD   CN   CR
CONECT      CJ     3 CI   CK   HJ
CONECT      CK     3 CJ   CL   HK
CONECT      CL     3 CG   CK   HL
CONECT      CN     3 C1   CO   HN
CONECT      CO     3 CP   CN   HO
CONECT      CQ     3 CP   CR   HQ
CONECT      CR     3 C1   CQ   HR
CONECT      HP     1 CP
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      HH     1 CH
CONECT      HI     1 CI
CONECT      HJ     1 CJ
CONECT      HK     1 CK
CONECT      HL     1 CL
CONECT      HN     1 CN
CONECT      HO     1 CO
CONECT      HQ     1 CQ
CONECT      HR     1 CR
END   
HET    1PB             32
HETSYN     1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE
HETNAM     1PB 1,4-DIPHENYL-2-BUTENE
FORMUL      1PB    C16 H16

RESIDUE   1PC     43
CONECT      CP     4 CO   CQ   HP1  HP2
CONECT      CA     3 CB   CF   CG
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   CF   HE
CONECT      CF     3 CA   CE   HF
CONECT      CG     4 CA   CH   CL   NM
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CG   CK   HL1  HL2
CONECT      NM     3 CG   CN   CR
CONECT      CN     4 NM   CO   HN1  HN2
CONECT      CO     4 CP   CN   HO1  HO2
CONECT      CQ     4 CP   CR   HQ1  HQ2
CONECT      CR     4 NM   CQ   HR1  HR2
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HF     1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HO1    1 CO
CONECT      HO2    1 CO
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HR1    1 CR
CONECT      HR2    1 CR
END   
HET    1PC             43
HETSYN     1PC PHENCYCLIDINE
HETNAM     1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE
FORMUL      1PC    C17 H25 N1

RESIDUE   1PD     57
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C8   N25
CONECT      O30    1 S35
CONECT      C8     3 S35  C3   C6
CONECT      C3     3 C8   C7   H3
CONECT      C7     3 C3   O33  C2
CONECT      O33    2 C7   C18
CONECT      C18    4 O33  C15  H18 H18A
CONECT      C15    3 C18  O29  N27
CONECT      O29    1 C15
CONECT      N27    3 C15 HN27 HN2A
CONECT      C2     3 C7   C1   H2
CONECT      N25    3 S35  C13 HN25
CONECT      C13    3 N25  N23  C11
CONECT      N23    2 C13  C6
CONECT      C6     3 C8   N23  C1
CONECT      C1     3 C2   C6   H1
CONECT      C11    3 C13  C12  C14
CONECT      C12    3 C11  O32  C10
CONECT      O32    2 C12 HO32
CONECT      C14    3 C11  O28  N26
CONECT      O28    1 C14
CONECT      N26    3 C14  C20  N24
CONECT      C20    4 N26  C19  H20 H20A
CONECT      C19    4 C20  C21  H19 H19A
CONECT      C21    4 C19  C17  C16  H21
CONECT      C17    4 C21  H17 H17A H17B
CONECT      C16    4 C21  H16 H16A H16B
CONECT      N24    2 N26  C10
CONECT      C10    3 C12  N24  C9
CONECT      C9     3 C10  S34  C4
CONECT      S34    2 C9   C5
CONECT      C5     3 S34  N22  H5
CONECT      N22    2 C5   C4
CONECT      C4     3 C9   N22  H4
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H2     1 C2
CONECT     HN25    1 N25
CONECT      H1     1 C1
CONECT     HO32    1 O32
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    1PD             57
HETSYN     1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol
HETSYN   2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-be
HETSYN   3 1PD nzothiadiazin-7-yl}oxy)acetamide
HETNAM     1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol
HETNAM   2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-
HETNAM   3 1PD benzothiadiazin-7-yl}oxy)acetamide
FORMUL      1PD    C21 H22 N6 O6 S2

RESIDUE   1PE     38
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C16    4 C26  OH7 H161 H162
CONECT      C26    4 OH6  C16 H261 H262
CONECT      OH7    2 C16  HO7
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO7    1 OH7
END   
HET    1PE             38
HETSYN     1PE PEG400
HETNAM     1PE PENTAETHYLENE GLYCOL
FORMUL      1PE    C10 H22 O6

RESIDUE   1PG     41
CONECT      C2     4 O1   C3   H21  H22
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C2   C1
CONECT      O2     2 C3   C4
CONECT      C3     4 C2   O2   H31  H32
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO6    1 O6
END   
HET    1PG             41
HETNAM     1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E
HETNAM   2 1PG THANOL
FORMUL      1PG    C11 H24 O6

RESIDUE   1PI     32
CONECT      C      3 O    CA   H4
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   CG   H1   H1A
CONECT      C2     4 C1   C3   H2B  H2A
CONECT      C3     4 C2   NE   H3   H3A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 C3   CD   CZ
CONECT      CG     4 C1   CB   CD   HG
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      H4     1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
END   
HET    1PI             32
HETNAM     1PI (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi
HETNAM   2 1PI damide
FORMUL      1PI    C9 H18 N4 O1

RESIDUE   1PJ     26
CONECT      C6     3 C2   C10  H1
CONECT      C5     3 O8   O9   C1
CONECT      C4     4 C1   C3   H2   H3
CONECT      C2     3 C6   C1   C7
CONECT      O8     2 C5   H4
CONECT      O9     1 C5
CONECT      C1     4 C5   C4   C2   C3
CONECT      C3     4 C4   C1   H5   H6
CONECT      C10    3 C6   C12  H7
CONECT      C12    3 C10  O13  C11
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H8   H9   H10
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C2   C11  H12
CONECT      H1     1 C6
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 O8
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C7
END   
HET    1PJ             26
HETNAM     1PJ 1-(4-methoxyphenyl)cyclopropanecarboxylic acid
FORMUL      1PJ    C11 H12 O3

RESIDUE   1PK     23
CONECT      N14    3 C11  H1   H2
CONECT      C11    3 N14  N5   N7
CONECT      N5     3 C11  C2   H3
CONECT      N7     2 C11  C3
CONECT      C3     3 N7   C8   C1
CONECT      C8     3 C3   C13  H4
CONECT      C13    3 C8   C10  H5
CONECT      C10    3 C13  C4   H6
CONECT      C4     3 C10  C1   C9
CONECT      C1     3 C3   C4   C2
CONECT      C9     3 C4   C12  H7
CONECT      C12    3 C9   C6   H8
CONECT      C6     3 C12  C2   H9
CONECT      C2     3 N5   C1   C6
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H3     1 N5
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C6
END   
HET    1PK             23
HETNAM     1PK 1H-perimidin-2-amine
FORMUL      1PK    C11 H9 N3

RESIDUE   1PL     39
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C11  C4   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C5  H121 H122
CONECT      C5     4 C12  C4   C6   H5
CONECT      C4     4 C9   C5   C3   C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C14  C15  C1
CONECT      C14    4 C2  H141 H142 H143
CONECT      C15    4 C2  H151 H152 H153
CONECT      C1     4 C2   C8   H11  H12
CONECT      C8     4 C4   C1   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   C13
CONECT      C13    3 C6   O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HO1    1 O1
END   
HET    1PL             39
HETNAM     1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa
HETNAM   2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid
FORMUL      1PL    C15 H22 O2

RESIDUE   1PM     60
CONECT      N3     3 C4   C2   C11
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      C11    3 N3   N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N21
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C11  C15
CONECT      N21    3 C13  C22  C26
CONECT      C22    4 N21  C23  H22 H221
CONECT      C23    4 C22  N24  H23 H231
CONECT      N24    3 C23  C25  C27
CONECT      C25    4 N24  C26  H25  H24
CONECT      C26    4 N21  C25  C31 H251
CONECT      C27    3 N24  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      C31    4 C26  C32 H311 H312
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C36  H35
CONECT      C36    4 N34  C41 H361 H362
CONECT      C41    3 C36  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  O47
CONECT      C45    3 C44  C46  O49
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C44  C48
CONECT      C48    4 O47  O49 H481 H482
CONECT      O49    2 C45  C48
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 N34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H24    1 C25
CONECT     H251    1 C26
END   
HET    1PM             60
HETNAM     1PM methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-
HETNAM   2 1PM oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperaz
HETNAM   3 1PM ine-1-carboxylate
FORMUL      1PM    C23 H25 N7 O5

RESIDUE   1PN     37
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N4   C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 S1   N4   C6   H5
CONECT      C6     4 C5   C7   C15  H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     3 C3   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  H14 H14A
CONECT      C15    4 C6   C16  O17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O17    2 C15  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    1PN             37
HETSYN     1PN "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROP
HETSYN   2 1PN ANE, Bound form"
HETNAM     1PN prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan
HETNAM   2 1PN -2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
FORMUL      1PN    C13 H17 N1 O5 S1

RESIDUE   1PP     47
CONECT      O27    1 C17
CONECT      C17    3 O27  N18  N16
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N16    3 C17  C11  H16
CONECT      C11    3 N16  C10  N7
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C12  N8
CONECT      C12    4 C9   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      N8     2 C9   N7
CONECT      N7     3 C11  N8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H16    1 N16
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    1PP             47
HETNAM     1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlo
HETNAM   2 1PP rophenyl)urea
FORMUL      1PP    C20 H20 Cl2 N4 O1

RESIDUE   1PQ     40
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C15
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   N1   C10
CONECT      N1     3 C4   C5   H5
CONECT      C5     4 N1   C6   C7   H6
CONECT      C6     4 C5   H7   H8   H9
CONECT      C7     4 C5   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   N2   H14  H15
CONECT      N2     3 C9   H16  H17
CONECT      C10    3 C4   N3   C14
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   C12  H19
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C2   C14  H22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 N1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N2
CONECT      H17    1 N2
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C15
END   
HET    1PQ             40
HETSYN     1PQ primaquine
HETNAM     1PQ (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
FORMUL      1PQ    C15 H21 N3 O1

RESIDUE   1PR     66
CONECT      O9'    2 P7'  H9'
CONECT      O8'    2 P7'  H8'
CONECT      O'1    1 P7'
CONECT      O6'    2 C5'  P7'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   O9   N9
CONECT      O9     1 C9
CONECT      N9     3 C9  HN91 HN92
CONECT      N6     3 C5   C7   HN6
CONECT      C5     3 N1   C4   N6
CONECT      C7     4 N6   N8   H71  H72
CONECT      C1B    4 C2B  N8   H'1  H'2
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O6B H5A1 H5A2
CONECT      N8     3 C7   C1B  HN8
CONECT      O2B    2 C2B  HO2
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O6B    2 C5B  P7B
CONECT      P7B    4 O6B  O'L  O8B  O9B
CONECT      O'L    1 P7B
CONECT      O8B    2 P7B  H8B
CONECT      O9B    2 P7B  H9B
CONECT      P7'    4 O9'  O8'  O'1  O6'
xxCONECT      H9'    1 O9'
xxCONECT      H8'    1 O8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H'1    1 C1B
CONECT      H'2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      HN8    1 N8
CONECT      HO2    1 O2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
xxCONECT      H8B    1 O8B
xxCONECT      H9B    1 O9B
END   
HET    1PR             66
HETNAM     1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX
HETNAM   2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL
HETNAM   3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER
FORMUL      1PR    C15 H29 N5 O15 P2

RESIDUE   1PS     24
CONECT      N1     3 C1   C3   C6
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N1   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S1   H81  H82
CONECT      S1     4 C8   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    1PS             24
HETSYN     1PS 1-(3-SULFOPROPYL) PYRIDINIUM, PPS
HETNAM     1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
FORMUL      1PS    C8 H11 N1 O3 S1

RESIDUE   1PT     23
CONECT      PT     2 N1   N2
CONECT      N1     4 PT   C1   H11  H12
CONECT      N2     4 PT   C2   H21  H22
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 N2   C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    1PT             23
HETSYN     1PT OXALIPLATIN
HETNAM     1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II)
FORMUL      1PT    C6 H14 N2 Pt1 2+

RESIDUE   1PU     39
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   C6   N5   H2
CONECT      C3     3 C1   C7   C8
CONECT      C7     3 C3   N5   O13
CONECT      C6     4 C2   C12  H61  H62
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  C22
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 N20  C23  H22
CONECT      C23    3 C21  C22  H23
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    1PU             39
HETSYN     1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-
HETSYN   2 1PU 2-YL)UREA
HETNAM     1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA
FORMUL      1PU    C17 H16 N4 O2

RESIDUE   1PV     64
CONECT      C1     4 N2   H1   H2   H3
CONECT      C3     3 C5   O4   N2
CONECT      C5     3 C3   C6   C29
CONECT      C6     3 C5   C33  O7
CONECT      C8     3 C9   C29  O7
CONECT      C9     3 C8   C10  H4
CONECT      C13    3 C22  C12  C14
CONECT      C15    3 C16  C14  H5
CONECT      C16    3 C15  C20  B17
CONECT      O19    2 B17  H6
CONECT      C20    3 C16  C22  F21
CONECT      C22    3 C13  C20  H7
CONECT      C24    4 S23  H8   H9   H10
CONECT      C27    3 C28  C30  C10
CONECT      C28    3 C27  C29  H11
CONECT      C29    3 C5   C8   C28
CONECT      C30    4 C27  C31  C32  H12
CONECT      C31    4 C30  C32  H13  H14
CONECT      C32    4 C30  C31  H15  H16
CONECT      C33    3 C6   C34  C39
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C34  C36  H18
CONECT      C36    3 C35  F37  C38
CONECT      F37    1 C36
CONECT      C38    3 C36  C39  H19
CONECT      C39    3 C33  C38  H20
CONECT      O7     2 C6   C8
CONECT      O4     1 C3
CONECT      N2     3 C1   C3   H21
CONECT      C10    3 C9   C27  N11
CONECT      N11    3 C10  S23  C12
CONECT      S23    4 C24  N11  O25  O26
CONECT      O25    1 S23
CONECT      O26    1 S23
CONECT      C12    4 C13  N11  H22  H23
CONECT      F21    1 C20
CONECT      B17    3 C16  O19  O18
CONECT      O18    2 B17  H24
CONECT      C14    3 C13  C15  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 O19
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C28
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C39
CONECT      H21    1 N2
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 O18
CONECT      H25    1 C14
END   
HET    1PV             64
HETSYN     1PV GSK5852
HETNAM     1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamo
HETNAM   2 1PV yl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-f
HETNAM   3 1PV luorophenyl]boronic acid
FORMUL      1PV    C27 H25 B1 F2 N2 O6 S1

RESIDUE   1PW     68
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CAL  H4   H5
CONECT      CAL    4 CAJ  CAN  H6   H7
CONECT      CAN    4 CAL  CAP  H8   H9
CONECT      CAP    4 CAN  CAR  H10  H11
CONECT      CAR    4 CAP  CAT  H12  H13
CONECT      CAT    4 CAR  CAU  H14  H15
CONECT      CAU    4 CAT  CAS  H16  H17
CONECT      CAS    4 CAU  CAQ  H18  H19
CONECT      CAQ    4 CAS  CAO  H20  H21
CONECT      CAO    4 CAQ  CAM  H22  H23
CONECT      CAM    4 CAO  CAK  H24  H25
CONECT      CAK    4 CAM  CAH  H26  H27
CONECT      CAH    3 CAK  CAI  H28
CONECT      CAI    3 CAH  CAZ  H29
CONECT      CAZ    4 CAI  OAE  CBA  H30
CONECT      OAE    2 CAZ  H31
CONECT      CBA    4 CAZ  NAW  CAV  H32
CONECT      NAW    3 CBA  CAY  H33
CONECT      CAY    3 NAW  CAB  OAC
CONECT      CAB    4 CAY  H34  H35  H36
CONECT      OAC    1 CAY
CONECT      CAV    4 CBA  OAX  H37  H38
CONECT      OAX    2 CAV  PBB
CONECT      PBB    4 OAX  OAF  OAG  OAD
CONECT      OAF    2 PBB  H39
CONECT      OAG    1 PBB
CONECT      OAD    2 PBB  H40
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H14    1 CAT
CONECT      H15    1 CAT
CONECT      H16    1 CAU
CONECT      H17    1 CAU
CONECT      H18    1 CAS
CONECT      H19    1 CAS
CONECT      H20    1 CAQ
CONECT      H21    1 CAQ
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAM
CONECT      H25    1 CAM
CONECT      H26    1 CAK
CONECT      H27    1 CAK
CONECT      H28    1 CAH
CONECT      H29    1 CAI
CONECT      H30    1 CAZ
CONECT      H31    1 OAE
CONECT      H32    1 CBA
CONECT      H33    1 NAW
CONECT      H34    1 CAB
CONECT      H35    1 CAB
CONECT      H36    1 CAB
CONECT      H37    1 CAV
CONECT      H38    1 CAV
xxCONECT      H39    1 OAF
xxCONECT      H40    1 OAD
END   
HET    1PW             68
HETNAM     1PW (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl d
HETNAM   2 1PW ihydrogen phosphate
FORMUL      1PW    C20 H40 N1 O6 P1

RESIDUE   1PX    110
CONECT      CAB    4 CAK  H1   H2   H3
CONECT      CAK    4 CAB  CAN  H4   H5
CONECT      CAN    4 CAK  CAQ  H6   H7
CONECT      CAQ    4 CAN  CAT  H8   H9
CONECT      CAT    4 CAQ  CAW  H10  H11
CONECT      CAW    4 CAT  CAZ  H12  H13
CONECT      CAZ    4 CAW  CBB  H14  H15
CONECT      CBB    4 CAZ  CBC  H16  H17
CONECT      CBC    4 CBB  CBD  H18  H19
CONECT      CBD    4 CBC  CBE  H20  H21
CONECT      CBE    4 CBD  CBF  H22  H23
CONECT      CBF    4 CBE  CBG  H24  H25
CONECT      CBG    4 CBF  CBH  H26  H27
CONECT      CBH    4 CBG  CBI  H28  H29
CONECT      CBI    4 CBH  CBM  H30  H31
CONECT      CBM    3 CBI  OAC  NBK
CONECT      OAC    1 CBM
CONECT      NBK    3 CBM  CBO  H32
CONECT      CBO    4 NBK  CBJ  CBN  H33
CONECT      CBJ    4 CBO  OBL  H34  H35
CONECT      OBL    2 CBJ  PBP
CONECT      PBP    4 OBL  OAF  OAG  OAD
CONECT      OAF    2 PBP  H36
CONECT      OAG    2 PBP  H37
CONECT      OAD    1 PBP
CONECT      CBN    4 CBO  OAE  CAI  H38
CONECT      OAE    2 CBN  H39
CONECT      CAI    3 CBN  CAH  H40
CONECT      CAH    3 CAI  CAL  H41
CONECT      CAL    4 CAH  CAO  H42  H43
CONECT      CAO    4 CAL  CAR  H44  H45
CONECT      CAR    4 CAO  CAU  H46  H47
CONECT      CAU    4 CAR  CAX  H48  H49
CONECT      CAX    4 CAU  CBA  H50  H51
CONECT      CBA    4 CAX  CAY  H52  H53
CONECT      CAY    4 CBA  CAV  H54  H55
CONECT      CAV    4 CAY  CAS  H56  H57
CONECT      CAS    4 CAV  CAP  H58  H59
CONECT      CAP    4 CAS  CAM  H60  H61
CONECT      CAM    4 CAP  CAJ  H62  H63
CONECT      CAJ    4 CAM  CAA  H64  H65
CONECT      CAA    4 CAJ  H66  H67  H68
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAQ
CONECT      H9     1 CAQ
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAW
CONECT      H13    1 CAW
CONECT      H14    1 CAZ
CONECT      H15    1 CAZ
CONECT      H16    1 CBB
CONECT      H17    1 CBB
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBE
CONECT      H23    1 CBE
CONECT      H24    1 CBF
CONECT      H25    1 CBF
CONECT      H26    1 CBG
CONECT      H27    1 CBG
CONECT      H28    1 CBH
CONECT      H29    1 CBH
CONECT      H30    1 CBI
CONECT      H31    1 CBI
CONECT      H32    1 NBK
CONECT      H33    1 CBO
CONECT      H34    1 CBJ
CONECT      H35    1 CBJ
xxCONECT      H36    1 OAF
xxCONECT      H37    1 OAG
CONECT      H38    1 CBN
CONECT      H39    1 OAE
CONECT      H40    1 CAI
CONECT      H41    1 CAH
CONECT      H42    1 CAL
CONECT      H43    1 CAL
CONECT      H44    1 CAO
CONECT      H45    1 CAO
CONECT      H46    1 CAR
CONECT      H47    1 CAR
CONECT      H48    1 CAU
CONECT      H49    1 CAU
CONECT      H50    1 CAX
CONECT      H51    1 CAX
CONECT      H52    1 CBA
CONECT      H53    1 CBA
CONECT      H54    1 CAY
CONECT      H55    1 CAY
CONECT      H56    1 CAV
CONECT      H57    1 CAV
CONECT      H58    1 CAS
CONECT      H59    1 CAS
CONECT      H60    1 CAP
CONECT      H61    1 CAP
CONECT      H62    1 CAM
CONECT      H63    1 CAM
CONECT      H64    1 CAJ
CONECT      H65    1 CAJ
CONECT      H66    1 CAA
CONECT      H67    1 CAA
CONECT      H68    1 CAA
END   
HET    1PX            110
HETNAM     1PX (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-
HETNAM   2 1PX 1-yl dihydrogen phosphate
FORMUL      1PX    C34 H68 N1 O6 P1

RESIDUE   1PY     20
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O      1 CA
CONECT      CA     3 O    CB   C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 O1   O2   CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    1PY             20
HETNAM     1PY 2-OXO-3-PHENYLPROPIONIC ACID
FORMUL      1PY    C9 H8 O3

RESIDUE   1PZ     98
CONECT      CAS    4 CAF  H1   H2   H3
CONECT      CAF    4 CAS  CAG  H4   H5
CONECT      CAG    4 CAF  CAH  H6   H7
CONECT      CAH    4 CAG  CAI  H8   H9
CONECT      CAI    4 CAH  CAJ  H10  H11
CONECT      CAJ    4 CAI  CAK  H12  H13
CONECT      CAK    4 CAJ  CAL  H14  H15
CONECT      CAL    4 CAK  CAM  H16  H17
CONECT      CAM    4 CAL  CAN  H18  H19
CONECT      CAN    4 CAM  CAO  H20  H21
CONECT      CAO    4 CAN  CAP  H22  H23
CONECT      CAP    4 CAO  CAQ  H24  H25
CONECT      CAQ    4 CAP  CAE  H26  H27
CONECT      CAE    3 CAQ  CAD  H28
CONECT      CAD    3 CAE  CAC  H30
CONECT      CAC    4 CAD  OAR  CAB  H32
CONECT      OAR    2 CAC  H33
CONECT      CAB    4 CAC  CAA  NAW  H34
CONECT      CAA    4 CAB  OBB  H35  H36
CONECT      OBB    2 CAA  PAX
CONECT      PAX    4 OBB  OAZ  OBA  OAY
CONECT      OAZ    1 PAX
CONECT      OBA    2 PAX  H37
CONECT      OAY    2 PAX  H38
CONECT      NAW    3 CAB  CAU  H39
CONECT      CAU    3 NAW  OAV  CAT
CONECT      OAV    1 CAU
CONECT      CAT    4 CAU  CBC  H40  H41
CONECT      CBC    4 CAT  CBD  H42  H43
CONECT      CBD    4 CBC  CBE  H44  H45
CONECT      CBE    4 CBD  CBF  H46  H47
CONECT      CBF    4 CBE  CBG  H48  H49
CONECT      CBG    4 CBF  CBH  H50  H51
CONECT      CBH    4 CBG  CBI  H52  H53
CONECT      CBI    4 CBH  CBJ  H54  H55
CONECT      CBJ    4 CBI  CBK  H56  H57
CONECT      CBK    4 CBJ  CBL  H58  H59
CONECT      CBL    4 CBK  H60  H61  H62
CONECT      H1     1 CAS
CONECT      H2     1 CAS
CONECT      H3     1 CAS
CONECT      H4     1 CAF
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAE
CONECT      H30    1 CAD
CONECT      H32    1 CAC
CONECT      H33    1 OAR
CONECT      H34    1 CAB
CONECT      H35    1 CAA
CONECT      H36    1 CAA
xxCONECT      H37    1 OBA
xxCONECT      H38    1 OAY
CONECT      H39    1 NAW
CONECT      H40    1 CAT
CONECT      H41    1 CAT
CONECT      H42    1 CBC
CONECT      H43    1 CBC
CONECT      H44    1 CBD
CONECT      H45    1 CBD
CONECT      H46    1 CBE
CONECT      H47    1 CBE
CONECT      H48    1 CBF
CONECT      H49    1 CBF
CONECT      H50    1 CBG
CONECT      H51    1 CBG
CONECT      H52    1 CBH
CONECT      H53    1 CBH
CONECT      H54    1 CBI
CONECT      H55    1 CBI
CONECT      H56    1 CBJ
CONECT      H57    1 CBJ
CONECT      H58    1 CBK
CONECT      H59    1 CBK
CONECT      H60    1 CBL
CONECT      H61    1 CBL
CONECT      H62    1 CBL
END   
HET    1PZ             98
HETNAM     1PZ (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-
HETNAM   2 1PZ yl dihydrogen phosphate
FORMUL      1PZ    C30 H60 N1 O6 P1

RESIDUE   1Q0    114
CONECT      CAB    4 CAM  H1   H2   H3
CONECT      CAM    4 CAB  CAR  H4   H5
CONECT      CAR    4 CAM  CAW  H6   H65
CONECT      CAW    4 CAR  CBB  H7   H66
CONECT      CBB    4 CAW  CBE  H8   H67
CONECT      CBE    4 CBB  CBG  H9   H68
CONECT      CBG    4 CBE  CBH  H10  H11
CONECT      CBH    4 CBG  CBF  H12  H13
CONECT      CBF    4 CBH  CBC  H14  H15
CONECT      CBC    4 CBF  CAZ  H16  H17
CONECT      CAZ    4 CBC  CAU  H18  H19
CONECT      CAU    4 CAZ  CAP  H20  H21
CONECT      CAP    4 CAU  CAJ  H22  H23
CONECT      CAJ    3 CAP  CAK  H24
CONECT      CAK    3 CAJ  CBP  H26
CONECT      CBP    4 CAK  OAE  CBQ  H25
CONECT      OAE    2 CBP  H27
CONECT      CBQ    4 CBP  CBL  NBM  H28
CONECT      CBL    4 CBQ  OBN  H29  H30
CONECT      OBN    2 CBL  PBR
CONECT      PBR    4 OBN  OAF  OAG  OAD
CONECT      OAF    2 PBR  H31
CONECT      OAG    1 PBR
CONECT      OAD    2 PBR  H32
CONECT      NBM    3 CBQ  CBO  H33
CONECT      CBO    3 NBM  OAC  CBK
CONECT      OAC    1 CBO
CONECT      CBK    4 CBO  CBJ  H34  H35
CONECT      CBJ    4 CBK  CBI  H36  H69
CONECT      CBI    4 CBJ  CBD  H37  H70
CONECT      CBD    4 CBI  CAY  H38  H39
CONECT      CAY    4 CBD  CAT  H40  H41
CONECT      CAT    4 CAY  CAO  H42  H43
CONECT      CAO    4 CAT  CAI  H44  H45
CONECT      CAI    3 CAO  CAH  H46
CONECT      CAH    3 CAI  CAN  H48
CONECT      CAN    4 CAH  CAS  H50  H51
CONECT      CAS    4 CAN  CAX  H52  H53
CONECT      CAX    4 CAS  CBA  H54  H55
CONECT      CBA    4 CAX  CAV  H56  H47
CONECT      CAV    4 CBA  CAQ  H57  H49
CONECT      CAQ    4 CAV  CAL  H58  H59
CONECT      CAL    4 CAQ  CAA  H60  H61
CONECT      CAA    4 CAL  H62  H63  H64
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAR
CONECT      H7     1 CAW
CONECT      H8     1 CBB
CONECT      H9     1 CBE
CONECT      H10    1 CBG
CONECT      H11    1 CBG
CONECT      H12    1 CBH
CONECT      H13    1 CBH
CONECT      H14    1 CBF
CONECT      H15    1 CBF
CONECT      H16    1 CBC
CONECT      H17    1 CBC
CONECT      H18    1 CAZ
CONECT      H19    1 CAZ
CONECT      H20    1 CAU
CONECT      H21    1 CAU
CONECT      H22    1 CAP
CONECT      H23    1 CAP
CONECT      H24    1 CAJ
CONECT      H26    1 CAK
CONECT      H28    1 CBQ
CONECT      H29    1 CBL
CONECT      H30    1 CBL
xxCONECT      H31    1 OAF
xxCONECT      H32    1 OAD
CONECT      H33    1 NBM
CONECT      H34    1 CBK
CONECT      H35    1 CBK
CONECT      H36    1 CBJ
CONECT      H37    1 CBI
CONECT      H38    1 CBD
CONECT      H39    1 CBD
CONECT      H40    1 CAY
CONECT      H41    1 CAY
CONECT      H42    1 CAT
CONECT      H43    1 CAT
CONECT      H44    1 CAO
CONECT      H45    1 CAO
CONECT      H46    1 CAI
CONECT      H48    1 CAH
CONECT      H50    1 CAN
CONECT      H51    1 CAN
CONECT      H52    1 CAS
CONECT      H53    1 CAS
CONECT      H54    1 CAX
CONECT      H55    1 CAX
CONECT      H56    1 CBA
CONECT      H57    1 CAV
CONECT      H58    1 CAQ
CONECT      H59    1 CAQ
CONECT      H60    1 CAL
CONECT      H61    1 CAL
CONECT      H62    1 CAA
CONECT      H63    1 CAA
CONECT      H64    1 CAA
CONECT      H65    1 CAR
CONECT      H66    1 CAW
CONECT      H67    1 CBB
CONECT      H68    1 CBE
CONECT      H25    1 CBP
CONECT      H27    1 OAE
CONECT      H69    1 CBJ
CONECT      H70    1 CBI
CONECT      H47    1 CBA
CONECT      H49    1 CAV
END   
HET    1Q0            114
HETNAM     1Q0 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octad
HETNAM   2 1Q0 ec-4-en-1-yl dihydrogen phosphate
FORMUL      1Q0    C36 H70 N1 O6 P1

RESIDUE   1Q3     39
CONECT      C1     4 C2   C8   H1   H2
CONECT      C2     3 C1   N3   H3
CONECT      N3     2 C2   C5
CONECT      C5     3 N3   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   N12
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   N10  N19
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  C13
CONECT      N12    2 C7   C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  N15  H4
CONECT      N15    3 C14  N17  H5
CONECT      N17    2 N15  C18
CONECT      C18    3 C13  N17  H6
CONECT      N19    3 C9   C20  H7
CONECT      C20    4 N19  C21  C24  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  C23  H11  H12
CONECT      C23    4 C22  C24  H13  H14
CONECT      C24    4 C20  C23  C25  H15
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C14
CONECT      H5     1 N15
CONECT      H6     1 C18
CONECT      H7     1 N19
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
END   
HET    1Q3             39
HETNAM     1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido
HETNAM   2 1Q3 [3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
FORMUL      1Q3    C16 H15 N7 O1

RESIDUE   1Q4     34
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   N3   H3
CONECT      N3     3 C2   C5   H2
CONECT      C5     3 N3   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   N12
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   N10  N13
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  H4
CONECT      N12    2 C7   C11
CONECT      N13    3 C9   C14  H5
CONECT      C14    4 N13  C15  C19  H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    4 C17  C19  H13  H14
CONECT      C19    4 C14  C18  H15  H16
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C11
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H2     1 N3
END   
HET    1Q4             34
HETNAM     1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
FORMUL      1Q4    C13 H16 N4 O1

RESIDUE   1Q5     54
CONECT      C18    4 C13  H1   H2   H3
CONECT      C20    4 C23  C21  N19  H4
CONECT      C1     3 C6   C2   O10
CONECT      C17    4 C16  H5   H6   H7
CONECT      C16    3 C17  C15  C11
CONECT      C15    3 C16  C14  N19
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C18  C14  N12
CONECT      C11    3 C16  N12  O10
CONECT      C6     3 C1   C8   C5
CONECT      C7     4 C4   H9   H10  H11
CONECT      C8     4 C6   H12  H13  H14
CONECT      C9     4 C2   H15  H16  H17
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C4   C2   H19
CONECT      C2     3 C1   C9   C3
CONECT      C24    4 C23  H20  H21  H22
CONECT      C23    4 C20  C24  H23  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    4 C21  H27  H28  H29
CONECT      N19    3 C20  C15  H30
CONECT      N12    2 C13  C11
CONECT      O10    2 C1   C11
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C14
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C5
CONECT      H19    1 C3
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C24
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 N19
END   
HET    1Q5             54
HETNAM     1Q5 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)
HETNAM   2 1Q5 pyridin-4-amine
FORMUL      1Q5    C21 H30 N2 O1

RESIDUE   1Q6     49
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  O29  H8   H9
CONECT      O29    2 C28  C11
CONECT      C11    4 O29  C12  C10  H10
CONECT      C12    4 C11  N13  H11  H12
CONECT      N13    3 C12  H13  H14
CONECT      C10    4 C11  O09  H16  H17
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H18  H19
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H20
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H21  H22
CONECT      C03    3 C02  C04  H23
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  H24  H25  H26
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 N13
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C05
CONECT      H21    1 N02
CONECT      H22    1 N02
CONECT      H23    1 C03
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
END   
HET    1Q6             49
HETNAM     1Q6 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)
HETNAM   2 1Q6 }bis(4-methylpyridin-2-amine)
FORMUL      1Q6    C17 H25 N5 O2

RESIDUE   1Q7     49
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C15
CONECT      C15    4 C26  O14  H8   H9
CONECT      O14    2 C15  C11
CONECT      C11    4 O14  C12  C10  H10
CONECT      C12    4 C11  N13  H11  H12
CONECT      N13    3 C12  H13  H14
CONECT      C10    4 C11  O09  H16  H17
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H18  H19
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H20  H21
CONECT      C03    3 C02  C04  H22
CONECT      C05    3 C06  C04  H23
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H24  H25  H26
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT      H14    1 N13
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 N02
CONECT      H21    1 N02
CONECT      H22    1 C03
CONECT      H23    1 C05
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C07
END   
HET    1Q7             49
HETNAM     1Q7 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)
HETNAM   2 1Q7 }bis(4-methylpyridin-2-amine)
FORMUL      1Q7    C17 H25 N5 O2

RESIDUE   1Q8     20
CONECT      O6     1 C2
CONECT      C2     3 O6   N5   C1
CONECT      N5     3 C2   C9   H1
CONECT      C9     4 N5   O11  H2   H3
CONECT      O11    2 C9   H4
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   C8   H5
CONECT      C8     3 C4   C10  H6
CONECT      C10    3 C8   C7   H7
CONECT      C7     3 C10  C3   H8
CONECT      C3     3 C1   C7   H9
CONECT      H1     1 N5
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 O11
CONECT      H5     1 C4
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C7
CONECT      H9     1 C3
END   
HET    1Q8             20
HETNAM     1Q8 N-(hydroxymethyl)benzamide
FORMUL      1Q8    C8 H9 N1 O2

RESIDUE   1Q9     35
CONECT      C1     3 N1   N3   N6
CONECT      C2     4 N6   CG   H1   H2
CONECT      N1     3 C1   N5   H3
CONECT      C3     4 O1   C4   H4   H5
CONECT      O1     2 C3   CD2
CONECT      C4     4 C3   H6   H7   H8
CONECT      N3     2 C1   N4
CONECT      N4     2 N3   N5
CONECT      N5     2 N1   N4
CONECT      N6     3 C1   C2   H9
CONECT      CG     3 C2   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CE1    3 CD1  CZ   CL1
CONECT      CZ     3 CE1  CE2  H11
CONECT      CE2    3 CZ   CD2  CL2
CONECT      CD2    3 O1   CG   CE2
CONECT      CL1    4 CE1  H12  H13  H14
CONECT      CL2    4 CE2  H15  H16  H17
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N6
CONECT      H10    1 CD1
CONECT      H11    1 CZ
CONECT      H12    1 CL1
CONECT      H13    1 CL1
CONECT      H14    1 CL1
CONECT      H15    1 CL2
CONECT      H16    1 CL2
CONECT      H17    1 CL2
END   
HET    1Q9             35
HETNAM     1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine
FORMUL      1Q9    C12 H17 N5 O1

RESIDUE   1QA     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C27
CONECT      C3     3 C2   N4   H2
CONECT      C7     3 C5   N8   S11
CONECT      C9     3 C10  C12  N8
CONECT      C10    3 C9   S11  H3
CONECT      C12    4 C9   C13  H4   H5
CONECT      C13    3 C12  N14  O25
CONECT      C15    4 C16  C19  N14  H6
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H7
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C24    3 C19  C23  H11
CONECT      C27    2 C2   N28
CONECT      N4     2 C3   C5
CONECT      C5     3 C7   N4   C6
CONECT      C6     3 C1   C5   O26
CONECT      N8     2 C7   C9
CONECT      S11    2 C7   C10
CONECT      N14    3 C13  C15  H12
CONECT      O18    1 C16
CONECT      C23    3 C22  C24  H13
CONECT      O25    1 C13
CONECT      O26    2 C6   H14
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 O17
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 N14
CONECT      H13    1 C23
CONECT      H14    1 O26
END   
HET    1QA             42
HETNAM     1QA (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4
HETNAM   2 1QA -yl]acetyl}amino)(phenyl)ethanoic acid
FORMUL      1QA    C19 H14 N4 O4 S1

RESIDUE   1QB     26
CONECT      O13    1 C11
CONECT      C11    3 O13  C12  N10
CONECT      C12    4 C11  H1   H2   H3
CONECT      N10    3 C11  C7   H4
CONECT      C7     3 N10  C3   C9
CONECT      C3     4 C7   C1   H5   H6
CONECT      C9     3 C7   C5   H7
CONECT      C5     4 C9   C2   H8   H9
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C8   H10
CONECT      C8     3 C6   C4   H11
CONECT      C4     4 C8   C1   H12  H13
CONECT      C1     3 C3   C2   C4
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 N10
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C4
CONECT      H13    1 C4
END   
HET    1QB             26
HETNAM     1QB N-(4,7-dihydro-1H-inden-6-yl)acetamide
FORMUL      1QB    C11 H13 N1 O1

RESIDUE   1QG     44
CONECT      N3     2 C13  C14
CONECT      C4     3 N2   C3   C5
CONECT      N2     2 C4   N1
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C10  H8
CONECT      C13    3 N3   C12  H11
CONECT      C8     3 C7   C9   F1
CONECT      C18    4 C19  O1   H15  H16
CONECT      C16    4 C14  C17  N4   H1
CONECT      C19    4 C18  N4   H17  H18
CONECT      C1     4 N1   H3   H4   H2
CONECT      N1     3 N2   C1   C2
CONECT      C2     3 N1   C3   H5
CONECT      C3     3 C4   C2   C11
CONECT      C5     3 C4   C6   C10
CONECT      C10    3 C9   C5   H9
CONECT      F1     1 C8
CONECT      C11    3 C3   C12  C15
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 N3   C16  C15
CONECT      C15    3 C11  C14  H12
CONECT      C17    4 C16  O1   H14  H13
CONECT      O1     2 C18  C17
CONECT      N4     3 C16  C19  H19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C9
CONECT      H11    1 C13
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H1     1 C16
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H5     1 C2
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H12    1 C15
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H19    1 N4
END   
HET    1QG             44
HETNAM     1QG (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]
HETNAM   2 1QG pyridin-2-yl}morpholine
FORMUL      1QG    C19 H19 F1 N4 O1

RESIDUE   1QJ     32
CONECT      N3     2 C13  C12
CONECT      C4     3 C3   C5   H4
CONECT      N2     2 C7   N1
CONECT      C7     3 N2   C6   C8
CONECT      C6     3 C7   C1   C5
CONECT      C9     3 C8   N1   H6
CONECT      C13    3 N3   C14  C15
CONECT      C8     3 C7   C9   C10
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C4   C2   F1
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 N2   C9   H1
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 N3   C11  H8
CONECT      C14    3 C13  C10  H9
CONECT      C15    4 C13  O1   H10  H11
CONECT      O1     2 C15  H12
CONECT      F1     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C9
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 O1
END   
HET    1QJ             32
HETNAM     1QJ {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}met
HETNAM   2 1QJ hanol
FORMUL      1QJ    C15 H12 F1 N3 O1

RESIDUE   1QK     58
CONECT      C10    3 C09  C11  H1
CONECT      N12    3 C13  C11  H2
CONECT      C13    4 N12  C14  H3   H4
CONECT      C15    3 C14  C16  H5
CONECT      C17    3 C16  N18  H6
CONECT      C22    4 N21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 N21  C25  C27  H11
CONECT      C28    4 C27  O29  H12  H13
CONECT      C01    4 C02  H14  H15  H16
CONECT      C02    4 C01  C03  H17  H18
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  N05  H19
CONECT      N05    2 C04  N06
CONECT      N06    3 N05  C07  C11
CONECT      C07    3 C03  N06  N08
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  N08  N21
CONECT      C11    3 C10  N12  N06
CONECT      C14    3 C13  C15  C19
CONECT      C16    3 C15  C17  H20
CONECT      N18    3 C17  C19  O20
CONECT      C19    3 C14  N18  H21
CONECT      O20    2 N18  H22
CONECT      N21    3 C22  C26  C09
CONECT      C23    4 C22  C24  H23  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      C27    4 C26  C28  H27  H28
CONECT      O29    2 C28  H29
CONECT      H1     1 C10
CONECT      H2     1 N12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C01
CONECT      H15    1 C01
CONECT      H16    1 C01
CONECT      H17    1 C02
CONECT      H18    1 C02
CONECT      H19    1 C04
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 O29
END   
HET    1QK             58
HETNAM     1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]p
HETNAM   2 1QK yrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyr
HETNAM   3 1QK idinium
FORMUL      1QK    C21 H29 N6 O2 1+

RESIDUE   1QM     41
CONECT      N3     3 N2   C13  C12
CONECT      C4     3 C1   C5   C12
CONECT      N2     2 N3   C5
CONECT      C7     3 C6   C8   H3
CONECT      C6     3 C7   C5   C11
CONECT      C9     3 C8   C10  F1
CONECT      C13    4 N3   H8   H10  H9
CONECT      C8     3 C7   C9   H4
CONECT      C18    4 C14  N4   H17  H16
CONECT      C16    4 O1   C17  H11  H12
CONECT      C1     3 C4   C2   C15
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C3   C14
CONECT      C5     3 C4   N2   C6
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C6   C10  H6
CONECT      F1     1 C9
CONECT      C12    3 N3   C4   H7
CONECT      C14    3 C18  N1   C15
CONECT      C15    3 C1   C14  O1
CONECT      O1     2 C16  C15
CONECT      N4     3 C18  C17  H13
CONECT      C17    4 C16  N4   H14  H15
CONECT      H3     1 C7
CONECT      H8     1 C13
CONECT      H10    1 C13
CONECT      H9     1 C13
CONECT      H4     1 C8
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H13    1 N4
CONECT      H14    1 C17
CONECT      H15    1 C17
END   
HET    1QM             41
HETNAM     1QM 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5
HETNAM   2 1QM -tetrahydropyrido[2,3-f][1,4]oxazepine
FORMUL      1QM    C18 H17 F1 N4 O1

RESIDUE   1QN     39
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H3
CONECT      N2     3 N3   C16  C14
CONECT      C7     3 C13  C8   C11
CONECT      C6     3 C1   C5   H4
CONECT      C9     3 C8   N1   H6
CONECT      C13    3 C7   C12  C14
CONECT      C8     3 C7   C9   H5
CONECT      C16    4 N2   H13  H12  H14
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C4   C2   H2
CONECT      C5     3 C4   C6   C12
CONECT      F1     1 C2
CONECT      N1     2 C9   C10
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C7   C10  H7
CONECT      C12    3 N3   C13  C5
CONECT      C14    3 N2   C13  H8
CONECT      C15    4 C10  N4   H9   H10
CONECT      N4     3 C15  C17  H11
CONECT      C17    4 N4   H15  H16  H17
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H6     1 C9
CONECT      H5     1 C8
CONECT      H13    1 C16
CONECT      H12    1 C16
CONECT      H14    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 N4
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
END   
HET    1QN             39
HETNAM     1QN 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyrid
HETNAM   2 1QN in-2-yl}-N-methylmethanamine
FORMUL      1QN    C17 H17 F1 N4

RESIDUE   1QO     34
CONECT      N1     3 C2   C1   H3
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C5
CONECT      C4     3 C5   C3   H5
CONECT      N4     2 C9   C10
CONECT      C5     3 N3   C4   C6
CONECT      C6     3 C5   C7   C10
CONECT      C11    3 C12  C1   C16
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C1     4 N1   C11  H2   H1
CONECT      N2     2 C2   C3
CONECT      C3     3 C4   N2   H4
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 N4   C8   H8
CONECT      C10    3 N4   C6   H9
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C11  C15  H14
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H2     1 C1
CONECT      H1     1 C1
CONECT      H4     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
END   
HET    1QO             34
HETNAM     1QO N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
FORMUL      1QO    C16 H14 N4

RESIDUE   1QP     24
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H1   H2
CONECT      C10    4 C9   H3   H4   H5
CONECT      C2     3 C1   C8   C3
CONECT      C8     3 C2   N2   H6
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C3   C7
CONECT      C3     3 C2   N1   C4
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C3   C5   H10
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C4
END   
HET    1QP             24
HETNAM     1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate
FORMUL      1QP    C10 H10 N2 O2

RESIDUE   1QQ     19
CONECT      C42    3 C44  O43  OXT
CONECT      C44    3 C42  C46  O45
CONECT      C46    4 C44  C48  C47  H46
CONECT      C48    4 C46 H481 H482 H483
CONECT      C47    4 C46  C49 H471 H472
CONECT      C49    4 C47 H491 H492 H493
CONECT      O45    1 C44
CONECT      O43    1 C42
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      OXT    2 C42  HXT
CONECT      HXT    1 OXT
END   
HET    1QQ             19
HETNAM     1QQ (3S)-3-methyl-2-oxopentanoic acid
FORMUL      1QQ    C6 H10 O3

RESIDUE   1QR     50
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C17    3 C16  C18  H5
CONECT      C26    4 C25  C27  H6   H7
CONECT      C28    4 C27  C29  H8   H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   S21
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  N19
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H15
CONECT      C18    3 C13  C17  N19
CONECT      N19    3 C11  C18  H16
CONECT      S21    4 C3   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C29
CONECT      C25    4 C26  N24  H17  H18
CONECT      C27    4 C26  C28  H19  H20
CONECT      C29    4 C28  N24  H21  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C17
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N8
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 N19
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C29
CONECT      H22    1 C29
END   
HET    1QR             50
HETNAM     1QR N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]p
HETNAM   2 1QR yridine-2-carboxamide
FORMUL      1QR    C20 H22 N4 O3 S1

RESIDUE   1QS     45
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  H5
CONECT      C17    3 C16  N18  H6
CONECT      C24    3 C23  C25  H7
CONECT      C26    3 C25  C27  H8
CONECT      C28    3 C23  C27  H9
CONECT      C1     3 C6   C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C4   C2   S20
CONECT      N8     3 C7   C9   H12
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C13  C11  H13
CONECT      C14    3 C13  N15  N18
CONECT      N15    2 C14  C16
CONECT      C16    3 C17  N15  H14
CONECT      N18    3 C17  C14  C19
CONECT      C19    3 C11  N18  H15
CONECT      S20    4 C3   O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C24  C28  S20
CONECT      C25    3 C24  C26  F30
CONECT      C27    3 C26  C28  F29
CONECT      F29    1 C27
CONECT      F30    1 C25
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C13
CONECT      H6     1 C17
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 N8
CONECT      H13    1 C12
CONECT      H14    1 C16
CONECT      H15    1 C19
END   
HET    1QS             45
HETNAM     1QS N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a
HETNAM   2 1QS ]pyridine-6-carboxamide
FORMUL      1QS    C21 H15 F2 N3 O3 S1

RESIDUE   1QT     81
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C24  O3
CONECT      C24    4 C1   C23  H7   H8
CONECT      O3     2 C1   C26
CONECT      C26    3 O3   C27  C25
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C31  C30
CONECT      C31    4 C29  C32  H11  H12
CONECT      C32    4 C31  H13  H14  H15
CONECT      C30    3 C29  C25  H16
CONECT      C25    3 C26  C30  C23
CONECT      C23    4 C24  C25  N2   H17
CONECT      N2     3 C23  C22  H18
CONECT      C22    4 N2   C21  H20  H21
CONECT      C21    4 C22  O2   C5   H22
CONECT      O2     2 C21  H23
CONECT      C5     4 C21  C20  N1   H24
CONECT      C20    4 C5   C18  H25  H26
CONECT      C18    3 C20  C19  C17
CONECT      C19    3 C18  C14  H27
CONECT      C17    3 C18  C16  H28
CONECT      C16    3 C17  C15  H29
CONECT      C15    3 C16  C14  H30
CONECT      C14    3 C19  C15  C13
CONECT      C13    4 C14  C12  H31  H32
CONECT      C12    4 C13  C11  H33  H34
CONECT      C11    4 C12  C10  H35  H36
CONECT      C10    4 C11  C9   H37  H38
CONECT      C9     4 C10  C8   H39  H40
CONECT      C8     4 C9   C7   H41  H42
CONECT      C7     4 C8   C6   H43  H44
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C5   C6   H45
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C30
CONECT      H17    1 C23
CONECT      H18    1 N2
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C21
CONECT      H23    1 O2
CONECT      H24    1 C5
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C19
CONECT      H28    1 C17
CONECT      H29    1 C16
CONECT      H30    1 C15
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C11
CONECT      H36    1 C11
CONECT      H37    1 C10
CONECT      H38    1 C10
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 C8
CONECT      H42    1 C8
CONECT      H43    1 C7
CONECT      H44    1 C7
CONECT      H45    1 N1
END   
HET    1QT             81
HETNAM     1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene
HETNAM   2 1QT -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy
HETNAM   3 1QT clo[11.3.1]heptadeca-1(17),13,15-trien-5-one
FORMUL      1QT    C32 H44 N2 O3

RESIDUE   1QU     81
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   N1   H5   H6
CONECT      N1     3 C1   C4   C33
CONECT      C33    3 N1   C13  C5
CONECT      C13    3 C33  C12  H7
CONECT      C5     3 C33  O4   N2
CONECT      O4     1 C5
CONECT      N2     3 C5   C6   C11
CONECT      C6     4 N2   C7   C10  H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 C7   C9   H11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C6   C9   H15  H16
CONECT      C11    3 N2   C12  H17
CONECT      C12    3 C13  C11  C26
CONECT      C26    3 C12  O2   N3
CONECT      O2     1 C26
CONECT      N3     3 C26  C27  H18
CONECT      C27    4 N3   C31  C28  H19
CONECT      C31    4 C27  C20  H20  H21
CONECT      C20    3 C31  C21  C25
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  H25
CONECT      C25    3 C20  C24  H26
CONECT      C28    4 C27  O3   C29  H27
CONECT      O3     2 C28  H28
CONECT      C29    4 C28  N4   H29  H30
CONECT      N4     3 C29  C30  H31
CONECT      C30    4 N4   C14  H33  H34
CONECT      C14    3 C30  C15  C19
CONECT      C15    3 C14  C16  H35
CONECT      C19    3 C14  C18  H36
CONECT      C18    3 C19  C17  H37
CONECT      C17    3 C18  C16  H38
CONECT      C16    3 C15  C17  C32
CONECT      C32    4 C16  F2   F3   F1
CONECT      F2     1 C32
CONECT      F3     1 C32
CONECT      F1     1 C32
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C13
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 N3
CONECT      H19    1 C27
CONECT      H20    1 C31
CONECT      H21    1 C31
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C28
CONECT      H28    1 O3
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 N4
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C15
CONECT      H36    1 C19
CONECT      H37    1 C18
CONECT      H38    1 C17
END   
HET    1QU             81
HETSYN     1QU N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)ben
HETSYN   2 1QU zyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrol
HETSYN   3 1QU idinyl)-1,6-dihydro-3-pyridinecarboxamide
HETNAM     1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trif
HETNAM   2 1QU luoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrr
HETNAM   3 1QU olidin-1-yl)-1,6-dihydropyridine-3-carboxamide
FORMUL      1QU    C33 H37 F3 N4 O4

RESIDUE   1QV     19
CONECT      C01    3 C02  C06  F01
CONECT      C02    3 C01  C03  F02
CONECT      C03    3 C02  C04  F03
CONECT      C04    3 C03  C05  S02
CONECT      C05    3 C04  C06  N01
CONECT      C06    3 C01  C05  F04
CONECT      C07    3 N01  S01  S02
CONECT      F01    1 C01
CONECT      F02    1 C02
CONECT      F03    1 C03
CONECT      F04    1 C06
CONECT      N01    2 C05  C07
CONECT      N02    3 S01  H1   H2
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      S01    4 C07  N02  O01  O02
CONECT      S02    2 C04  C07
CONECT      H1     1 N02
CONECT      H2     1 N02
END   
HET    1QV             19
HETNAM     1QV 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
FORMUL      1QV    C7 H2 F4 N2 O2 S2

RESIDUE   1QW     49
CONECT      CH1    4 CH2  OH1  H1   H2
CONECT      CH2    4 CH1  CH3  OH2  H3
CONECT      CH3    4 CH2  OH3  H4   H5
CONECT      OH1    2 CH1  C1
CONECT      OH2    2 CH2  H6
CONECT      OH3    2 CH3  H7
CONECT      C1     3 OH1  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C4   H10  H11
CONECT      C4     4 C3   C5   H12  H29
CONECT      C5     4 C4   C6   H13  H30
CONECT      C6     4 C5   C7   H14  H25
CONECT      C7     4 C6   C8   H15  H26
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H27
CONECT      C11    4 C10  C12  H21  H28
CONECT      C12    4 C11  H22  H23  H24
CONECT      H1     1 CH1
CONECT      H2     1 CH1
CONECT      H3     1 CH2
CONECT      H4     1 CH3
CONECT      H5     1 CH3
CONECT      H6     1 OH2
CONECT      H7     1 OH3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C6
CONECT      H26    1 C7
CONECT      H27    1 C10
CONECT      H28    1 C11
CONECT      H29    1 C4
CONECT      H30    1 C5
END   
HET    1QW             49
HETSYN     1QW 1-Lauroyl-rac-glycerol
HETNAM     1QW (2R)-2,3-dihydroxypropyl dodecanoate
FORMUL      1QW    C15 H30 O4

RESIDUE   1QX     54
CONECT      C12    4 C11  H1   H2   H3
CONECT      C11    4 C12  C10  H4   H5
CONECT      C10    4 C11  C9   H6   H7
CONECT      C9     4 C10  C8   H8   H9
CONECT      C8     4 C9   C7   H10  H11
CONECT      C7     4 C8   C6   H12  H13
CONECT      C6     4 C7   C5   H14  H15
CONECT      C5     4 C6   C4   H16  H17
CONECT      C4     4 C5   C3   H18  H19
CONECT      C3     4 C4   C2   H20  H21
CONECT      C2     4 C3   C1   H22  H23
CONECT      C1     4 C2   O1   H24  H25
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H27  H28
CONECT      C2H    4 C1H  C3H  H29  H30
CONECT      C3H    4 C2H  N1   H31  H32
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C3
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H27    1 C1H
CONECT      H28    1 C1H
CONECT      H29    1 C2H
CONECT      H30    1 C2H
CONECT      H31    1 C3H
CONECT      H32    1 C3H
CONECT      O3     2 P1   H26
xxCONECT      H26    1 O3
END   
HET    1QX             54
HETNAM     1QX dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
FORMUL      1QX    C15 H32 N3 O3 P1

RESIDUE   1QY     60
CONECT      C14    4 C13  H1   H2   H3
CONECT      C13    4 C14  C12  H4   H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C10  H8   H9
CONECT      C10    4 C11  C9   H10  H11
CONECT      C9     4 C10  C8   H12  H13
CONECT      C8     4 C9   C7   H14  H15
CONECT      C7     4 C8   C6   H16  H17
CONECT      C6     4 C7   C5   H18  H19
CONECT      C5     4 C6   C4   H20  H21
CONECT      C4     4 C5   C3   H22  H23
CONECT      C3     4 C4   C2   H24  H25
CONECT      C2     4 C3   C1   H26  H27
CONECT      C1     4 C2   O1   H28  H29
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H31  H32
CONECT      C2H    4 C1H  C3H  H33  H34
CONECT      C3H    4 C2H  N1   H35  H36
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C2
CONECT      H27    1 C2
CONECT      H28    1 C1
CONECT      H29    1 C1
CONECT      H31    1 C1H
CONECT      H32    1 C1H
CONECT      H33    1 C2H
CONECT      H34    1 C2H
CONECT      H35    1 C3H
CONECT      H36    1 C3H
CONECT      O3     2 P1   H30
xxCONECT      H30    1 O3
END   
HET    1QY             60
HETNAM     1QY tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
FORMUL      1QY    C17 H36 N3 O3 P1

RESIDUE   1QZ     57
CONECT      CAA    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAA  C4   H4   H5
CONECT      C4     3 CAQ  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAD  N1
CONECT      NAD    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAG
CONECT      CAG    2 CAF  CBF
CONECT      CBF    4 CAG  CAC  CAZ  H10
CONECT      CAC    4 CBF  H11  H12  H13
CONECT      CAZ    3 CBF  CAP  CAO
CONECT      CAP    3 CAZ  CAY  H14
CONECT      CAO    3 CAZ  CAX  H15
CONECT      CAX    3 CAO  OAU  CAN
CONECT      OAU    2 CAX  CAB
CONECT      CAN    3 CAX  CAY  H16
CONECT      CAY    3 CAP  CAN  CBC
CONECT      CBC    3 CAY  CBE  CAJ
CONECT      CBE    3 CBC  CAL  CBD
CONECT      CAL    3 CBE  CAI  H17
CONECT      CAI    3 CAL  NAR  H18
CONECT      NAR    2 CAI  CAM
CONECT      CAM    3 NAR  CBD  H19
CONECT      CBD    3 CBE  CAM  CAK
CONECT      CAK    3 CBD  CAH  H20
CONECT      CAH    3 CAK  CAJ  H21
CONECT      CAJ    3 CBC  CAH  H22
CONECT      CAB    4 OAU  H23  H24  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 NAE
CONECT      H9     1 NAE
CONECT      H10    1 CBF
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAP
CONECT      H15    1 CAO
CONECT      H16    1 CAN
CONECT      H17    1 CAL
CONECT      H18    1 CAI
CONECT      H19    1 CAM
CONECT      H20    1 CAK
CONECT      H21    1 CAH
CONECT      H22    1 CAJ
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
END   
HET    1QZ             57
HETNAM     1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl
HETNAM   2 1QZ ]but-1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      1QZ    C26 H25 N5 O1

RESIDUE   1R0     54
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    4 CAA  C4   H4   H5
CONECT      C4     3 CAP  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAC  N1
CONECT      NAC    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAD  C5
CONECT      NAD    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAE
CONECT      CAE    2 CAF  CAQ
CONECT      CAQ    4 CAE  CAW  H10  H11
CONECT      CAW    3 CAQ  CAN  CAM
CONECT      CAN    3 CAW  CAZ  H12
CONECT      CAM    3 CAW  CAY  H13
CONECT      CAY    3 CAM  OAU  CAO
CONECT      OAU    2 CAY  CAB
CONECT      CAB    4 OAU  H14  H15  H16
CONECT      CAO    3 CAY  CAZ  H17
CONECT      CAZ    3 CAN  CAO  CBC
CONECT      CBC    3 CAZ  CBE  CAI
CONECT      CBE    3 CBC  CAK  CBD
CONECT      CAK    3 CBE  CAH  H18
CONECT      CAH    3 CAK  NAR  H19
CONECT      NAR    2 CAH  CAL
CONECT      CAL    3 NAR  CBD  H20
CONECT      CBD    3 CBE  CAL  CAJ
CONECT      CAJ    3 CBD  CAG  H21
CONECT      CAG    3 CAJ  CAI  H22
CONECT      CAI    3 CBC  CAG  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 NAC
CONECT      H7     1 NAC
CONECT      H8     1 NAD
CONECT      H9     1 NAD
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAO
CONECT      H18    1 CAK
CONECT      H19    1 CAH
CONECT      H20    1 CAL
CONECT      H21    1 CAJ
CONECT      H22    1 CAG
CONECT      H23    1 CAI
END   
HET    1R0             54
HETNAM     1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop
HETNAM   2 1R0 -1-yn-1-yl}pyrimidine-2,4-diamine
FORMUL      1R0    C25 H23 N5 O1

RESIDUE   1R1     66
CONECT      C16    4 C15  H1   H2   H3
CONECT      C15    4 C16  C14  H4   H5
CONECT      C14    4 C15  C13  H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C11    4 C12  C10  H12  H13
CONECT      C10    4 C11  C9   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     4 C7   C5   H22  H23
CONECT      C5     4 C6   C4   H24  H25
CONECT      C4     4 C5   C3   H26  H27
CONECT      C3     4 C4   C2   H28  H29
CONECT      C2     4 C3   C1   H30  H31
CONECT      C1     4 C2   O1   H32  H33
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   C1H  O3
CONECT      O2     1 P1
CONECT      C1H    4 P1   C2H  H35  H36
CONECT      C2H    4 C1H  C3H  H37  H38
CONECT      C3H    4 C2H  N1   H39  H40
CONECT      N1     2 C3H  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 C2
CONECT      H32    1 C1
CONECT      H33    1 C1
CONECT      H35    1 C1H
CONECT      H36    1 C1H
CONECT      H37    1 C2H
CONECT      H38    1 C2H
CONECT      H39    1 C3H
CONECT      H40    1 C3H
CONECT      O3     2 P1   H34
xxCONECT      H34    1 O3
END   
HET    1R1             66
HETNAM     1R1 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
FORMUL      1R1    C19 H40 N3 O3 P1

RESIDUE   1R4     54
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N28
CONECT      C03    4 C02  N04  C14 H031
CONECT      N04    3 C03  C05 H041
CONECT      C05    3 N04  C06  O13
CONECT      C06    4 C05  C07 H062 H061
CONECT      C07    4 C06  C08 H072 H071
CONECT      C08    4 C07  C09  N01 H081
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H1
CONECT      O13    1 C05
CONECT      C14    4 C03  S15 H141 H142
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  C17 H161 H162
CONECT      C17    3 C16  C18  O27
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C18  C25 H261
CONECT      O27    1 C17
CONECT      N28    3 C02  C29 H281
CONECT      C29    4 N28  C30 H292 H291
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H2
CONECT      O32    1 C30
CONECT      N01    3 C08  H01 H011
CONECT     H031    1 C03
CONECT     H041    1 N04
CONECT     H062    1 C06
CONECT     H061    1 C06
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT      H1     1 O11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 N28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H2     1 O31
CONECT      H01    1 N01
CONECT     H011    1 N01
END   
HET    1R4             54
HETSYN     1R4 S-(4-nitrophenacyl)glutathione
HETNAM     1R4 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cys
HETNAM   2 1R4 teinylglycine
FORMUL      1R4    C18 H22 N4 O9 S1

RESIDUE   1R5     29
CONECT      F      1 C10
CONECT      C10    3 F    C9   C11
CONECT      C9     3 C10  C8   H1
CONECT      C8     3 C9   C7   H2
CONECT      C11    3 C10  C12  H3
CONECT      C12    3 C11  C7   H4
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   C5   C13
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N    C3
CONECT      N      3 C4   C    H6
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C13    3 C6   C14  H7
CONECT      C14    3 C13  C3   H8
CONECT      C3     3 C4   C14  C2
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C    C2   O1
CONECT      O1     2 C1   H10
CONECT      H1     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C11
CONECT      H4     1 C12
CONECT      H5     1 C5
CONECT      H6     1 N
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C2
CONECT      H10    1 O1
END   
HET    1R5             29
HETNAM     1R5 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one
FORMUL      1R5    C15 H10 F1 N1 O2

RESIDUE   1R6     82
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C19  O1
CONECT      C19    4 C1   C18  H7   H8
CONECT      O1     2 C1   C21
CONECT      C21    3 O1   C22  C20
CONECT      C22    3 C21  C23  H9
CONECT      C23    3 C22  C24  H10
CONECT      C24    3 C23  C26  C25
CONECT      C26    4 C24  C27  H11  H12
CONECT      C27    4 C26  H13  H14  H15
CONECT      C25    3 C24  C20  H16
CONECT      C20    3 C21  C25  C18
CONECT      C18    4 C19  C20  N2   H17
CONECT      N2     3 C18  C17  H18
CONECT      C17    4 N2   C16  H20  H21
CONECT      C16    4 C17  O2   C12  H22
CONECT      O2     2 C16  H23
CONECT      C12    4 C16  C11  N1   H24
CONECT      C11    4 C12  C9   H25  H26
CONECT      C9     3 C11  C10  C8
CONECT      C10    3 C9   C5   H27
CONECT      C8     3 C9   C7   H28
CONECT      C7     3 C8   C6   H29
CONECT      C6     3 C7   C5   H30
CONECT      C5     3 C10  C6   C13
CONECT      C13    4 C5   C14  H31  H32
CONECT      C14    4 C13  C15  H33  H34
CONECT      C15    4 C14  C34  H35  H36
CONECT      C34    4 C15  N3   H37  H38
CONECT      N3     3 C34  C33  C32
CONECT      C33    3 N3   C29  H39
CONECT      C32    3 N3   O4   C31
CONECT      O4     1 C32
CONECT      C31    3 C32  C30  H40
CONECT      C30    3 C31  C29  H41
CONECT      C29    3 C33  C30  C28
CONECT      C28    3 C29  O3   N1
CONECT      O3     1 C28
CONECT      N1     3 C12  C28  H42
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C22
CONECT      H10    1 C23
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C25
CONECT      H17    1 C18
CONECT      H18    1 N2
CONECT      H20    1 C17
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 O2
CONECT      H24    1 C12
CONECT      H25    1 C11
CONECT      H26    1 C11
CONECT      H27    1 C10
CONECT      H28    1 C8
CONECT      H29    1 C7
CONECT      H30    1 C6
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C15
CONECT      H36    1 C15
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C33
CONECT      H40    1 C31
CONECT      H41    1 C30
CONECT      H42    1 N1
END   
HET    1R6             82
HETNAM     1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chrome
HETNAM   2 1R6 ne-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-di
HETNAM   3 1R6 azatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pe
HETNAM   4 1R6 ntaene-14,18-dione
FORMUL      1R6    C34 H41 N3 O4

RESIDUE   1R7     64
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   N8   H3   H4
CONECT      C13    3 C12  C14  C18
CONECT      C15    3 C14  N16  H5
CONECT      C17    3 N16  C18  H6
CONECT      C24    4 C23  C25  H7   H8
CONECT      C28    4 C23  C27  H9   H10
CONECT      C1     3 C6   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   S20
CONECT      N8     3 C7   C9   H13
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C19
CONECT      C12    3 C13  N11  H14
CONECT      C14    3 C13  C15  H15
CONECT      N16    2 C15  C17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 N11  C18  H16
CONECT      S20    4 C3   O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    4 C24  C28  S20  H17
CONECT      C25    4 C24  N26  H18  H19
CONECT      N26    3 C25  C27  C29
CONECT      C27    4 C28  N26  H21  H22
CONECT      C29    4 N26  C30  C34  H23
CONECT      C30    4 C29  C31  H24  H25
CONECT      C31    4 C30  O32  H26  H27
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34  H28  H29
CONECT      C34    4 C29  C33  H30  H31
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C15
CONECT      H6     1 C17
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 N8
CONECT      H14    1 C12
CONECT      H15    1 C14
CONECT      H16    1 C19
CONECT      H17    1 C23
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C34
CONECT      H31    1 C34
END   
HET    1R7             64
HETNAM     1R7 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfo
HETNAM   2 1R7 nyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
FORMUL      1R7    C25 H30 N4 O4 S1

RESIDUE   1R8     78
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C1   H5   H6
CONECT      C1     4 C2   C4   C12  O13
CONECT      C12    4 C1   C11  H7   H8
CONECT      O13    2 C1   C15
CONECT      C15    3 O13  C16  C14
CONECT      C16    3 C15  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  C21  H11  H12
CONECT      C21    4 C20  H13  H14  H15
CONECT      C19    3 C18  C14  H16
CONECT      C14    3 C15  C19  C11
CONECT      C11    4 C12  C14  N10  H17
CONECT      N10    3 C11  C9   H18
CONECT      C9     4 N10  C6   H20  H21
CONECT      C6     4 C9   O8   C5   H22
CONECT      O8     2 C6   H23
CONECT      C5     4 C6   C22  N7   H24
CONECT      C22    4 C5   C23  H25  H26
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H27
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H29
CONECT      C26    3 C27  C25  H30
CONECT      C25    3 C24  C26  C29
CONECT      C29    4 C25  C30  H31  H32
CONECT      C30    4 C29  C33  H33  H34
CONECT      C33    4 C30  C34  H35  H36
CONECT      C34    4 C33  C35  H37  H38
CONECT      C35    4 C34  C36  H39  H40
CONECT      C36    4 C35  C31  H41  H42
CONECT      C31    3 C36  O32  N7
CONECT      O32    1 C31
CONECT      N7     3 C5   C31  H43
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C19
CONECT      H17    1 C11
CONECT      H18    1 N10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C6
CONECT      H23    1 O8
CONECT      H24    1 C5
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C27
CONECT      H30    1 C26
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C35
CONECT      H40    1 C35
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 N7
END   
HET    1R8             78
HETNAM     1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene
HETNAM   2 1R8 -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy
HETNAM   3 1R8 clo[10.3.1]hexadeca-1(16),12,14-trien-5-one
FORMUL      1R8    C31 H42 N2 O3

RESIDUE   1R9     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N26
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   H4   H5   H6
CONECT      C8     3 C4   N9   O10
CONECT      N9     3 C8   C11  H7
CONECT      O10    1 C8
CONECT      C11    4 N9   C12  C13  H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C11  C12  H11  H12
CONECT      C14    3 C15  N26  O27
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  N17  H13
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  S19  C20
CONECT      S19    2 C15  C18
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C20  C24  CL1
CONECT      N26    3 C2   C14  H18
CONECT      O27    1 C14
CONECT      CL1    1 C25
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N9
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 N26
END   
HET    1R9             46
HETNAM     1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl
HETNAM   2 1R9 phenyl]-1,3-thiazole-5-carboxamide
FORMUL      1R9    C21 H18 Cl1 N3 O2 S1

RESIDUE   1RA     53
CONECT      C1     3 C2   C6   C7
CONECT      N10    3 C11  C8   H1
CONECT      C11    4 N10  C12  C13  H2
CONECT      C12    4 C11  C13  H3   H4
CONECT      C13    4 C11  C12  H5   H6
CONECT      N14    3 C16  C2   H7
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C21
CONECT      C19    3 C18  C23  H8
CONECT      C2     3 C1   N14  C3
CONECT      C20    3 C21  C22  H9
CONECT      C21    3 C18  C20  H10
CONECT      C22    3 C20  C23  C26
CONECT      C23    3 C19  C22  N24
CONECT      N24    3 C23  C25  C27
CONECT      C25    3 N24  C26  H11
CONECT      C26    3 C22  C25  H12
CONECT      C27    3 N24  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C3     3 C2   C4   H13
CONECT      C30    4 O29  C31  H14  H15
CONECT      C31    4 C30  H16  H17  H18
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H19
CONECT      C6     3 C1   C5   H20
CONECT      C7     4 C1   H21  H22  H23
CONECT      C8     3 N10  C4   O9
CONECT      O9     1 C8
CONECT      H1     1 N10
CONECT      H2     1 C11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N14
CONECT      H8     1 C19
CONECT      H9     1 C20
CONECT      H10    1 C21
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C3
CONECT      H14    1 C30
CONECT      H15    1 C30
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C7
END   
HET    1RA             53
HETNAM     1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carba
HETNAM   2 1RA moyl}-1H-indole-1-carboxylate
FORMUL      1RA    C23 H23 N3 O4

RESIDUE   1RB     37
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H2
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C7A  C6   H7
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO23
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO22
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO23    1 O3'
CONECT      H2'    1 C2'
CONECT     HO22    1 O2'
CONECT      H1'    1 C1'
END   
HET    1RB             37
HETSYN     1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE
HETNAM     1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE
FORMUL      1RB    C12 H15 N2 O7 P1

RESIDUE   1RC     42
CONECT      N1     3 C7   C8   C9
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C3
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     4 N1   C5   C16  H8
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  O2
CONECT      C15    3 C10  C14  O1
CONECT      C17    4 N2   C18  H17 H17A
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C6   C2   H3
CONECT      C9     3 N1   C10  O3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  CL1
CONECT      C14    3 C13  C15  H14
CONECT      O1     2 C15  HO1
CONECT      O2     2 C13  HO2
CONECT      CL1    1 C12
CONECT      O3     1 C9
CONECT      C16    3 C8   N2   O4
CONECT      N2     3 C17  C16  HN2
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O4     1 C16
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    1RC             42
HETSYN     1RC (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoli
HETSYN   2 1RC ne-1-carboxamide
HETNAM     1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl
HETNAM   2 1RC -2,3-dihydro-1H-isoindole-1-carboxamide
FORMUL      1RC    C18 H17 Cl1 N2 O4

RESIDUE   1RD     71
CONECT      O23    1 C22
CONECT      C22    3 O23  O24  N21
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26  H1   H2
CONECT      C26    3 C25  S30  C27
CONECT      S30    2 C26  C29
CONECT      C29    3 S30  N28  H3
CONECT      N28    2 C29  C27
CONECT      C27    3 C26  N28  H4
CONECT      N21    3 C22  C20  H5
CONECT      C20    4 N21  C19  H6   H7
CONECT      C19    4 C20  C18  H8   H9
CONECT      C18    4 C19  C17  H10  H11
CONECT      C17    4 C18  N16  H12  H13
CONECT      N16    3 C17  C14  H14
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C31  N12  H15
CONECT      C31    4 C13  C33  C32  H16
CONECT      C33    4 C31  H17  H18  H19
CONECT      C32    4 C31  H20  H21  H22
CONECT      N12    3 C13  C10  H23
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H24  H25  H26
CONECT      C07    4 N08  C06  H27  H28
CONECT      C06    3 C07  N05  C34
CONECT      N05    2 C06  C04
CONECT      C34    3 C06  S35  H29
CONECT      S35    2 C34  C04
CONECT      C04    3 N05  S35  C02
CONECT      C02    4 C04  C03  C01  H30
CONECT      C03    4 C02  H31  H32  H33
CONECT      C01    4 C02  H34  H35  H36
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C29
CONECT      H4     1 C27
CONECT      H5     1 N21
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N16
CONECT      H15    1 C13
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 N12
CONECT      H24    1 C09
CONECT      H25    1 C09
CONECT      H26    1 C09
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C34
CONECT      H30    1 C02
CONECT      H31    1 C03
CONECT      H32    1 C03
CONECT      H33    1 C03
CONECT      H34    1 C01
CONECT      H35    1 C01
CONECT      H36    1 C01
END   
HET    1RD             71
HETNAM     1RD N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 1RD arbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amin
HETNAM   3 1RD o}butyl)-L-valinamide
FORMUL      1RD    C23 H36 N6 O4 S2

RESIDUE   1RE     62
CONECT      CAC    4 CAY  H1   H2   H3
CONECT      CAY    4 CAC  CAB  CAF  H4
CONECT      CAB    4 CAY  H5   H6   H7
CONECT      CAF    4 CAY  CAJ  H8   H9
CONECT      CAJ    4 CAF  OAW  H10  H11
CONECT      OAW    2 CAJ  CBE
CONECT      CBA    3 CAH  CAI  NAT
CONECT      CAH    3 CBA  CAG  H12
CONECT      CAG    3 CAH  CAZ  H13
CONECT      CAZ    3 CAG  CBE  CAE
CONECT      CBE    3 OAW  CAZ  CAI
CONECT      CAI    3 CBA  CBE  H14
CONECT      CAE    2 CAZ  NAD
CONECT      NAD    1 CAE
CONECT      NAT    3 CBA  CBB  H15
CONECT      NAR    2 CBB  CBD
CONECT      CBB    3 NAT  NAR  NAQ
CONECT      NAQ    2 CBB  CBC
CONECT      CBC    3 NAQ  NAS  OAU
CONECT      NAS    2 CBC  CBD
CONECT      CBD    3 NAR  NAS  OAX
CONECT      OAU    2 CBC  CAA
CONECT      CAA    4 OAU  H16  H17  H18
CONECT      OAX    2 CBD  CAM
CONECT      CAM    4 OAX  CAP  H19  H20
CONECT      CAP    4 CAM  NBF  H21  H22
CONECT      NBF    3 CAP  CAO  CAN
CONECT      CAO    4 NBF  CAL  H24  H25
CONECT      CAL    4 CAO  OAV  H26  H27
CONECT      OAV    2 CAL  CAK
CONECT      CAK    4 OAV  CAN  H28  H29
CONECT      CAN    4 NBF  CAK  H30  H31
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAY
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAF
CONECT      H9     1 CAF
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 CAI
CONECT      H15    1 NAT
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H24    1 CAO
CONECT      H25    1 CAO
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAN
CONECT      H31    1 CAN
END   
HET    1RE             62
HETNAM     1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazi
HETNAM   2 1RE n-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
FORMUL      1RE    C22 H30 N6 O4

RESIDUE   1RG     60
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      CAB    4 CAA  CAD  CAE  HAB
CONECT      OAC    1 CAA
CONECT      CAD    4 CAB  CAH  NAJ  HAD
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAH    4 CAD  CAI  CAS  HAH
CONECT      CAI    3 CAH  SAK  CAL
CONECT      NAJ    3 CAD  CAL HNAJ
CONECT      SAK    2 CG   CAI
CONECT      CAL    3 CAI  NAJ  CAM
CONECT      CAM    3 CAL  OAT  OAU
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      OAT    1 CAM
CONECT      OAU    2 CAM HOAU
CONECT      NAX    3 C    CAY HNAX
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT      CBE    3 CBA  OBF  OBG
CONECT      OBF    2 CBE HOBF
CONECT      OBG    1 CBE
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT     HNAJ    1 NAJ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HNAX    1 NAX
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HOAU    1 OAU
CONECT     HOBF    1 OBF
END   
HET    1RG             60
HETSYN     1RG ERTAPENEM, bound form PRE-ISOMERIZED
HETNAM     1RG (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrro
HETNAM   2 1RG lidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy
HETNAM   3 1RG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      1RG    C22 H27 N3 O7 S1

RESIDUE   1RH     74
CONECT      C28    4 O27  H1   H2   H3
CONECT      O27    2 C28  C26
CONECT      C26    3 O27  C25  C21
CONECT      C25    3 C26  C24  H4
CONECT      C24    3 C25  C23  H5
CONECT      C23    3 C24  C37  C22
CONECT      C37    3 C23  C38  H6
CONECT      C38    3 C37  C39  H7
CONECT      C39    3 C38  C40  H8
CONECT      C40    3 C39  C22  H9
CONECT      C22    3 C23  C40  C21
CONECT      C21    3 C26  C22  C20
CONECT      C20    4 C21  N11  H10  H11
CONECT      N11    3 C20  C9   C12
CONECT      C9     3 N11  O10  C7
CONECT      O10    1 C9
CONECT      C7     4 C9   C15  N6   H12
CONECT      C15    4 C7   N14  H13  H14
CONECT      N6     3 C7   C5   H15
CONECT      C5     3 N6   O8   C3
CONECT      O8     1 C5
CONECT      C3     4 C5   C4   N2   H16
CONECT      C4     4 C3   H17  H18  H19
CONECT      N2     3 C3   C1   H20
CONECT      C1     4 N2   H22  H23  H24
CONECT      C12    3 N11  C16  C13
CONECT      C16    3 C12  C18  H25
CONECT      C18    3 C16  C17  H26
CONECT      C17    3 C18  C19  H27
CONECT      C19    3 C17  C13  H28
CONECT      C13    3 C12  C19  N14
CONECT      N14    3 C15  C13  C29
CONECT      C29    3 N14  O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C32  C34  H30
CONECT      C34    3 C33  N41  C35
CONECT      N41    3 C34  H31  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C31  C35  H34
CONECT      H1     1 C28
CONECT      H2     1 C28
CONECT      H3     1 C28
CONECT      H4     1 C25
CONECT      H5     1 C24
CONECT      H6     1 C37
CONECT      H7     1 C38
CONECT      H8     1 C39
CONECT      H9     1 C40
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C7
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 N6
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 N2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C16
CONECT      H26    1 C18
CONECT      H27    1 C17
CONECT      H28    1 C19
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 N41
CONECT      H32    1 N41
CONECT      H33    1 C35
CONECT      H34    1 C36
END   
HET    1RH             74
HETNAM     1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl
HETNAM   2 1RH )methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-
HETNAM   3 1RH 3-yl}-N~2~-methyl-L-alaninamide
FORMUL      1RH    C32 H33 N5 O4

RESIDUE   1RK     73
CONECT      C29    4 O28  H1   H2   H3
CONECT      O28    2 C29  C27
CONECT      C27    3 O28  C30  C15
CONECT      C30    3 C27  C31  H4
CONECT      C31    3 C30  C32  H5
CONECT      C32    3 C31  C34  C33
CONECT      C34    3 C32  C35  H6
CONECT      C35    3 C34  C38  C36
CONECT      C38    3 C35  O40  O39
CONECT      O40    1 C38
CONECT      O39    2 C38  H7
CONECT      C36    3 C35  C37  H8
CONECT      C37    3 C36  C33  H9
CONECT      C33    3 C32  C37  C15
CONECT      C15    3 C27  C33  C14
CONECT      C14    4 C15  N13  H10  H11
CONECT      N13    3 C14  C16  C12
CONECT      C16    3 N13  O17  C7
CONECT      O17    1 C16
CONECT      C12    3 N13  C21  C11
CONECT      C21    3 C12  C19  H12
CONECT      C19    3 C21  C20  H13
CONECT      C20    3 C19  C18  H14
CONECT      C18    3 C20  C11  H15
CONECT      C11    3 C12  C18  O10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C22  C26  C7
CONECT      C22    4 C9   C23  H16  H17
CONECT      C23    4 C22  O24  H18  H19
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  H20  H21
CONECT      C26    4 C9   C25  H22  H23
CONECT      C7     4 C16  C9   N6   H24
CONECT      N6     3 C7   C5   H25
CONECT      C5     3 N6   O8   C3
CONECT      O8     1 C5
CONECT      C3     4 C5   C4   N1   H26
CONECT      C4     4 C3   H27  H28  H29
CONECT      N1     3 C3   C2   H30
CONECT      C2     4 N1   H32  H33  H34
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 C29
CONECT      H4     1 C30
CONECT      H5     1 C31
CONECT      H6     1 C34
CONECT      H7     1 O39
CONECT      H8     1 C36
CONECT      H9     1 C37
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C21
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C18
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C7
CONECT      H25    1 N6
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 N1
CONECT      H32    1 C2
CONECT      H33    1 C2
CONECT      H34    1 C2
END   
HET    1RK             73
HETNAM     1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2
HETNAM   2 1RK ',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4
HETNAM   3 1RK '-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
FORMUL      1RK    C30 H33 N3 O7

RESIDUE   1RL    126
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   O01
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H143 H141 H142
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    4 C19  C21  C31 H201
CONECT      C21    4 C20  C22  O10 H211
CONECT      C22    4 C21  C23  C32 H221
CONECT      C23    4 C22  C24  O9  H231
CONECT      C24    4 C23  C25  C33 H241
CONECT      C25    4 C24  C26  O7  H251
CONECT      C26    4 C25  C27  C34 H261
CONECT      C27    4 C26  C28  O6  H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  O5  H291
CONECT      C30    4 C16 H302 H303 H301
CONECT      C31    4 C20 H313 H312 H311
CONECT      C32    4 C22 H323 H321 H322
CONECT      C33    4 C24 H331 H333 H332
CONECT      C34    4 C26 H341 H343 H342
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H362 H361 H363
CONECT      C37    4 O6  H373 H371 H372
CONECT      N1     3 C2   C15  H11
CONECT      O01    2 C3   C01
CONECT      C01    3 O01  C02  C03
CONECT      C02    3 C01  N3   C06
CONECT      N3     2 C4   C02
CONECT      O1     1 C1
CONECT      O2     2 C8   H21
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  H91
CONECT      O10    2 C21 H101
CONECT      O11    1 C15
CONECT      C03    3 C01  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C02  C05  O
CONECT      O      2 C06  C07
CONECT      C07    4 O    C08 H072 H071
CONECT      C08    4 C07  N   H081 H082
CONECT      N      3 C08  C09  C39
CONECT      C09    4 N    C38 H092 H091
CONECT      C38    4 C09 H382 H383 H381
CONECT      C39    4 N    C   H391 H392
CONECT      C      4 C39  HC2  HC1  HC3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H323    1 C32
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H343    1 C34
CONECT     H342    1 C34
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H363    1 C36
CONECT     H373    1 C37
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H11    1 N1
CONECT      H21    1 O2
CONECT      H91    1 O9
CONECT     H101    1 O10
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HC2    1 C
CONECT      HC1    1 C
CONECT      HC3    1 C
END   
HET    1RL            126
HETNAM     1RL Benzoxazinorifamycin-2b
FORMUL      1RL    C49 H61 N3 O13

RESIDUE   1RM    145
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   O01
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12  H01  H02  H03
CONECT      C14    4 C7   H06  H04  H05
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H07
CONECT      C18    3 C17  C19  H08
CONECT      C19    3 C18  C20  H09
CONECT      C20    4 C19  C21  C31  H10
CONECT      C21    4 C20  C22  O10  H11
CONECT      C22    4 C21  C23  C32  H12
CONECT      C23    4 C22  C24  O9   H13
CONECT      C24    4 C23  C25  C33  H14
CONECT      C25    4 C24  C26  O7   H15
CONECT      C26    4 C25  C27  C34  H16
CONECT      C27    4 C26  C28  O6   H17
CONECT      C28    3 C27  C29  H18
CONECT      C29    3 C28  O5   H19
CONECT      C30    4 C16  H20  H22  H21
CONECT      C31    4 C20  H23  H24  H25
CONECT      C32    4 C22  H28  H27  H26
CONECT      C33    4 C24  H29  H30  H31
CONECT      C34    4 C26  H34  H32  H33
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35  H36  H35  H37
CONECT      C37    4 O6   H40  H39  H38
CONECT      N1     3 C2   C15  H41
CONECT      O01    2 C3   C01
CONECT      C01    3 O01  C02  C03
CONECT      C02    3 C01  N3   C06
CONECT      N3     2 C4   C02
CONECT      O1     1 C1
CONECT      O2     2 C8   H42
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  H43
CONECT      O10    2 C21  H44
CONECT      O11    1 C15
CONECT      C03    3 C01  C04  H45
CONECT      C04    3 C03  C05  H46
CONECT      C05    3 C04  C06  H64
CONECT      C06    3 C02  C05  O
CONECT      O      2 C06  C07
CONECT      C07    4 O    C08  H53  H54
CONECT      C08    4 C07  C09  H48  H47
CONECT      C09    4 C08  C38  H50  H49
CONECT      C38    4 C09  N02  H52  H51
CONECT      N01    3 C39  C41  C44
CONECT      C39    4 N01  C40  H3   H56
CONECT      C40    4 C39  N    H57  H55
CONECT      C41    4 N01  C42  H59  H58
CONECT      C42    4 C41  N02  H61  H60
CONECT      N02    3 C38  C42  C43
CONECT      C43    4 N02  C44  H63  H62
CONECT      C44    4 N01  C43  H2   H1
CONECT      N03    2 C45  C
CONECT      C45    3 N03  C46  H65
CONECT      C46    3 C45  N    H66
CONECT      N      3 C40  C46  C
CONECT      C      3 N03  N    H
CONECT      H01    1 C13
CONECT      H02    1 C13
CONECT      H03    1 C13
CONECT      H06    1 C14
CONECT      H04    1 C14
CONECT      H05    1 C14
CONECT      H07    1 C17
CONECT      H08    1 C18
CONECT      H09    1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
CONECT      H22    1 C30
CONECT      H21    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C31
CONECT      H28    1 C32
CONECT      H27    1 C32
CONECT      H26    1 C32
CONECT      H29    1 C33
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H34    1 C34
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H36    1 C36
CONECT      H35    1 C36
CONECT      H37    1 C36
CONECT      H40    1 C37
CONECT      H39    1 C37
CONECT      H38    1 C37
CONECT      H41    1 N1
CONECT      H42    1 O2
CONECT      H43    1 O9
CONECT      H44    1 O10
CONECT      H45    1 C03
CONECT      H46    1 C04
CONECT      H64    1 C05
CONECT      H53    1 C07
CONECT      H54    1 C07
CONECT      H48    1 C08
CONECT      H47    1 C08
CONECT      H50    1 C09
CONECT      H49    1 C09
CONECT      H52    1 C38
CONECT      H51    1 C38
CONECT      H3     1 C39
CONECT      H56    1 C39
CONECT      H57    1 C40
CONECT      H55    1 C40
CONECT      H59    1 C41
CONECT      H58    1 C41
CONECT      H61    1 C42
CONECT      H60    1 C42
CONECT      H63    1 C43
CONECT      H62    1 C43
CONECT      H2     1 C44
CONECT      H1     1 C44
CONECT      H65    1 C45
CONECT      H66    1 C46
CONECT      H      1 C
END   
HET    1RM            145
HETNAM     1RM Benzoxazinorifamycin-2c
FORMUL      1RM    C56 H70 N6 O13

RESIDUE   1RN     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   H16
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C3
CONECT      C6     3 N1   C5   H1
CONECT      C1'    4 N1   C2'  O4'  H2
CONECT      O2'    2 C2'  H3
CONECT      C2'    4 C1'  O2'  C3'  H4
CONECT      O3'    2 C3'  H5
CONECT      C3'    4 C2'  O3'  C4'  H6
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    2 P    H10
CONECT      OP2    1 P
CONECT      C3     3 C5   N2   H12
CONECT      N2     2 C3   C7
CONECT      C7     4 N2   C1   H13  H14
CONECT      C1     3 C7   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H15
CONECT      H1     1 C6
CONECT      H2     1 C1'
CONECT      H3     1 O2'
CONECT      H4     1 C2'
CONECT      H5     1 O3'
CONECT      H6     1 C3'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 OP1
CONECT      H12    1 C3
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 O1
CONECT      H16    1 N3
CONECT      OP3    2 P    H18
xxCONECT      H18    1 OP3
END   
HET    1RN             43
HETNAM     1RN (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)
HETNAM   2 1RN -2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}
HETNAM   3 1RN glycine
FORMUL      1RN    C12 H16 N3 O10 P1 S1

RESIDUE   1RO     37
CONECT      O1     1 C13
CONECT      C13    3 O1   N2   C12
CONECT      N2     2 C13  C15
CONECT      C15    3 N2   N3   S1
CONECT      N3     3 C15  C18  H1
CONECT      C18    4 N3   C19  H2   H3
CONECT      C19    3 C18  C23  S2
CONECT      C23    3 C19  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C22  S2   H6
CONECT      S2     2 C19  C21
CONECT      S1     2 C15  C12
CONECT      C12    3 C13  S1   C11
CONECT      C11    3 C12  C1   H7
CONECT      C1     3 C11  C6   C2
CONECT      C6     3 C1   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   N1   C3
CONECT      N1     2 C4   C9
CONECT      C9     3 N1   C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C8   C3   H12
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C1   C3   H13
CONECT      H1     1 N3
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C11
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C2
END   
HET    1RO             37
HETNAM     1RO (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth
HETNAM   2 1RO yl)amino]-1,3-thiazol-4(5H)-one
FORMUL      1RO    C18 H13 N3 O1 S2

RESIDUE   1RP     37
CONECT      OAG    2 PAX  H1
CONECT      PAX    4 OAG  OAH  OAC  O5'
CONECT      OAH    2 PAX  H2
CONECT      OAC    1 PAX
CONECT      O5'    2 PAX  C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  NAW  H10
CONECT      NAW    3 C1'  CAQ  CAJ
CONECT      CAQ    3 NAW  OAD  CAR
CONECT      OAD    1 CAQ
CONECT      CAJ    3 NAW  CAP  H11
CONECT      CAP    3 CAJ  FAI  NAL
CONECT      FAI    1 CAP
CONECT      NAL    2 CAP  CAR
CONECT      CAR    3 CAQ  NAL  CAO
CONECT      CAO    3 CAR  OAB  NAA
CONECT      OAB    1 CAO
CONECT      NAA    3 CAO  H14  H15
CONECT      H1     1 OAG
CONECT      H2     1 OAH
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 CAJ
CONECT      H14    1 NAA
CONECT      H15    1 NAA
END   
HET    1RP             37
HETNAM     1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3
HETNAM   2 1RP ,4-dihydropyrazine-2-carboxamide
FORMUL      1RP    C10 H13 F1 N3 O9 P1

RESIDUE   1RS     33
CONECT      C2     3 N3   N10  H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H2
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N19
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C12  C16  H4
CONECT      C12    4 C11  C13  H5   H6
CONECT      C13    4 C12  N14  H7   H8
CONECT      N14    3 C13  C15  H9
CONECT      C15    4 N14  C16  H11  H12
CONECT      C16    4 C11  C15  H13  H14
CONECT      C17    3 C8   C18  H15
CONECT      C18    3 C17  N19  H16
CONECT      N19    3 C7   C18  H3
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 N14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H3     1 N19
END   
HET    1RS             33
HETNAM     1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3
HETNAM   2 1RS -b]pyridine
FORMUL      1RS    C13 H15 N5

RESIDUE   1RT     16
CONECT      N1     3 C2   C6   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H1   H2
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H4
CONECT      C21    3 C5   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H5
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H4     1 C6
CONECT      H5     1 O23
CONECT      H6     1 N1
END   
HET    1RT             16
HETNAM     1RT 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid
FORMUL      1RT    C5 H5 N3 O3

RESIDUE   1RV     27
CONECT      N01    3 C01  H1   H2
CONECT      C01    3 N01  O01  C02
CONECT      O01    1 C01
CONECT      C02    3 C01  C05  C03
CONECT      C05    3 C02  N02  S02
CONECT      N02    3 C05  C06  H3
CONECT      C06    3 N02  O02  C07
CONECT      O02    1 C06
CONECT      C07    4 C06  S01  H4   H5
CONECT      S01    2 C07  C08
CONECT      C08    3 S01  N03  N05
CONECT      N03    3 C08  N04  H6
CONECT      N04    2 N03  C09
CONECT      C09    3 N04  N05  H7
CONECT      N05    2 C08  C09
CONECT      S02    2 C05  C04
CONECT      C04    3 S02  C03  H8
CONECT      C03    3 C02  C04  H9
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 N02
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 N03
CONECT      H7     1 C09
CONECT      H8     1 C04
CONECT      H9     1 C03
END   
HET    1RV             27
HETNAM     1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophe
HETNAM   2 1RV ne-3-carboxamide
FORMUL      1RV    C9 H9 N5 O2 S2

RESIDUE   1S1     38
CONECT      C3     3 N1   N5   N2
CONECT      C4     3 N6   N2   N8
CONECT      C7     3 N13  N5   N6
CONECT      N10    2 C12  C9
CONECT      C12    3 N10  N11  H1
CONECT      N13    3 C7   C14  H2
CONECT      C15    4 C16  C18  C20  N1
CONECT      C16    4 C15  C17  H3   H4
CONECT      C17    4 C16  H5   H6   H7
CONECT      C18    4 C15  C19  H8   H9
CONECT      C19    4 C18  H10  H11  H12
CONECT      N21    1 C20
CONECT      C20    2 C15  N21
CONECT      N1     3 C3   C15  H13
CONECT      N5     2 C3   C7
CONECT      C14    4 N13  H14  H15  H16
CONECT      N6     2 C4   C7
CONECT      N2     2 C3   C4
CONECT      N8     3 C4   N11  C9
CONECT      N11    2 C12  N8
CONECT      C9     3 N10  N8   H17
CONECT      H1     1 C12
CONECT      H2     1 N13
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 N1
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C9
END   
HET    1S1             38
HETNAM     1S1 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1
HETNAM   2 1S1 ,3,5-triazin-2-yl]amino}butanenitrile
FORMUL      1S1    C12 H17 N9

RESIDUE   1S3     26
CONECT      C1     4 O1   O5   C2   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O2P  O3P  O2
CONECT      O2P    2 P    H2
CONECT      O3P    1 P
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H3
CONECT      C6     4 C5   O6   H4   H5
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H7
CONECT      O4     2 C4   H8
CONECT      C3     4 C4   O3   C2   H9
CONECT      O3     2 C3   H10
CONECT      C2     4 C1   C3   O2   H11
CONECT      O2     2 P    C2
CONECT      H1     1 C1
CONECT      H2     1 O2P
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C4
CONECT      H8     1 O4
CONECT      H9     1 C3
CONECT      H10    1 O3
CONECT      H11    1 C2
END   
HET    1S3             26
HETSYN     1S3 Glucose1,2cyclic phosphate
HETNAM     1S3 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[
HETNAM   2 1S3 1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide
FORMUL      1S3    C6 H11 O8 P1

RESIDUE   1S6     49
CONECT      C      3 CA   OXT  H1
CONECT      N      3 CA   CAU  H2
CONECT      CA     4 C    N    CB   H3
CONECT      CB     4 CA   NAP  SAR  H4
CONECT      CAA    4 CAV  H5   H6   H7
CONECT      CAB    4 CBC  H8   H9   H10
CONECT      CAC    4 CBC  H11  H12  H13
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      OAH    2 CAT  H14
CONECT      CAI    3 CAJ  CAK  H15
CONECT      CAJ    3 CAI  CAL  H16
CONECT      CAK    3 CAI  CAM  H17
CONECT      CAL    3 CAJ  CAW  H18
CONECT      CAM    3 CAK  CAW  H19
CONECT      NAN    2 OAQ  CAX
CONECT      NAP    3 CB   CBB  H20
CONECT      OAQ    2 NAN  CAV
CONECT      SAR    2 CB   CBC
CONECT      CAT    3 OAE  OAH  CBB
CONECT      CAU    3 N    OAF  CAY
CONECT      CAV    3 CAA  OAQ  CAY
CONECT      CAW    3 CAL  CAM  CAX
CONECT      CAX    3 NAN  CAW  CAY
CONECT      CAY    3 CAU  CAV  CAX
CONECT      CBB    4 NAP  CAT  CBC  H22
CONECT      CBC    4 CAB  CAC  SAR  CBB
CONECT      OXT    1 C
CONECT      H1     1 C
CONECT      H2     1 N
CONECT      H3     1 CA
CONECT      H4     1 CB
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 OAH
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 NAP
CONECT      H22    1 CBB
END   
HET    1S6             49
HETSYN     1S6 Oxacillin, bound form
HETNAM     1S6 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2
HETNAM   2 1S6 -oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidi
HETNAM   3 1S6 ne-4-carboxylic acid
FORMUL      1S6    C19 H21 N3 O5 S1

RESIDUE   1SA     14
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 N3   C1
CONECT      N3     2 N2   C2
CONECT      S2     2 C1   C2
CONECT      C1     3 S1   N2   S2
CONECT      C2     3 N3   S2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    1SA             14
HETNAM     1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      1SA    C2 H4 N4 O2 S2

RESIDUE   1SB     37
CONECT      C1     3 C2   C6   C11
CONECT      N1     3 N2   C3   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 N1   C4
CONECT      O2     2 C9   C10
CONECT      C3     3 N1   O1   C2
CONECT      O3     2 C14  HO3
CONECT      C4     3 N2   C5   H4
CONECT      C5     3 C4   C12  C16
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O2   C8   C11
CONECT      C10    4 O2   H10 H10A H10B
CONECT      C11    3 C1   C9   H11
CONECT      C12    3 C5   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C5   C15  H16
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    1SB             37
HETNAM     1SB N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphen
HETNAM   2 1SB yl)acetohydrazide
FORMUL      1SB    C16 H16 N2 O3

RESIDUE   1SC     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O5'  S
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      2 P    HS
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS     1 S
END   
HET    1SC             35
HETNAM     1SC 5'-O-THIOPHOSPHONOCYTIDINE
FORMUL      1SC    C9 H14 N3 O7 P1 S1

RESIDUE   1SD     28
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   SAI  H1
CONECT      SAI    4 C1   OAM  OAE  NAJ
CONECT      OAM    1 SAI
CONECT      OAE    1 SAI
CONECT      NAJ    3 SAI HNAJ HNAA
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
END   
HET    1SD             28
HETSYN     1SD (1S)-D-Galactopyranosylsulfonamide
HETNAM     1SD (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan
HETNAM   2 1SD e-2-sulfonamide
FORMUL      1SD    C6 H13 N1 O7 S1

RESIDUE   1SH     19
CONECT      O4     2 P1   H1
CONECT      P1     4 O4   O1   O3   O2
CONECT      O1     1 P1
CONECT      O3     2 P1   H2
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H3   H4
CONECT      C2     4 C1   N1   H5   H6
CONECT      N1     3 C2   C3   H7
CONECT      C3     4 N1   H9   H10  H11
CONECT      H1     1 O4
CONECT      H2     1 O3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 N1
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C3
END   
HET    1SH             19
HETNAM     1SH 2-(methylamino)ethyl dihydrogen phosphate
FORMUL      1SH    C3 H10 N1 O4 P1

RESIDUE   1SJ     49
CONECT      CAA    4 CAJ  H1   H2   H3
CONECT      CAJ    4 CAA  CAT  H4   H5
CONECT      CAT    4 CAJ  CAK  OAO  H6
CONECT      CAK    4 CAT  CAB  H7   H8
CONECT      CAB    4 CAK  H9   H10  H11
CONECT      OAO    2 CAT  CAV
CONECT      CAV    4 OAO  CAL  CAW  H12
CONECT      CAL    4 CAV  CAS  H13  H14
CONECT      CAS    3 CAL  CAR  CAI
CONECT      CAR    3 CAS  OAH  OAG
CONECT      OAH    2 CAR  H16
CONECT      OAG    1 CAR
CONECT      CAI    3 CAS  CAU  H17
CONECT      CAU    4 CAI  NAM  CAW  H19
CONECT      NAM    3 CAU  CAQ  H20
CONECT      CAQ    3 NAM  NAE  NAD
CONECT      NAE    2 CAQ  H21
CONECT      NAD    3 CAQ  H22  H23
CONECT      CAW    4 CAV  CAU  NAN  H24
CONECT      NAN    3 CAW  CAP  H25
CONECT      CAP    3 NAN  OAF  CAC
CONECT      OAF    1 CAP
CONECT      CAC    4 CAP  H26  H27  H28
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAT
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAV
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H16    1 OAH
CONECT      H17    1 CAI
CONECT      H19    1 CAU
CONECT      H20    1 NAM
CONECT      H21    1 NAE
CONECT      H22    1 NAD
CONECT      H23    1 NAD
CONECT      H24    1 CAW
CONECT      H25    1 NAN
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
END   
HET    1SJ             49
HETNAM     1SJ (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan-
HETNAM   2 1SJ 3-yloxy)cyclohex-1-ene-1-carboxylic acid
FORMUL      1SJ    C15 H26 N4 O4

RESIDUE   1SL     58
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      CAK    4 CAA  CAX  H4   H5
CONECT      CAX    4 CAK  CAL  OAS  H6
CONECT      CAL    4 CAX  CAB  H7   H8
CONECT      CAB    4 CAL  H9   H10  H11
CONECT      OAS    2 CAX  CAZ
CONECT      CAZ    4 OAS  CBA  CAO  H12
CONECT      CBA    4 CAZ  NAR  CAY  H13
CONECT      NAR    3 CBA  CAT  H14
CONECT      CAT    3 NAR  CAC  OAD
CONECT      CAC    4 CAT  H15  H16  H17
CONECT      OAD    1 CAT
CONECT      CAO    4 CAZ  CAV  H18  H19
CONECT      CAV    3 CAO  CAU  CAH
CONECT      CAU    3 CAV  OAG  OAE
CONECT      OAG    2 CAU  H21
CONECT      OAE    1 CAU
CONECT      CAH    3 CAV  CAY  H22
CONECT      CAY    4 CBA  CAH  NBB  H24
CONECT      NBB    3 CAY  CAI  NAQ
CONECT      CAI    3 NBB  CAW  H25
CONECT      NAQ    2 NBB  NAP
CONECT      NAP    2 NAQ  CAW
CONECT      CAW    3 CAI  NAP  CAN
CONECT      CAN    4 CAW  CAM  H26  H27
CONECT      CAM    4 CAN  CAJ  H28  H29
CONECT      CAJ    4 CAM  OAF  H30  H31
CONECT      OAF    2 CAJ  H32
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAX
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 NAR
CONECT      H15    1 CAC
CONECT      H16    1 CAC
CONECT      H17    1 CAC
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H21    1 OAG
CONECT      H22    1 CAH
CONECT      H24    1 CAY
CONECT      H25    1 CAI
CONECT      H26    1 CAN
CONECT      H27    1 CAN
CONECT      H28    1 CAM
CONECT      H29    1 CAM
CONECT      H30    1 CAJ
CONECT      H31    1 CAJ
CONECT      H32    1 OAF
END   
HET    1SL             58
HETNAM     1SL (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,
HETNAM   2 1SL 2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-ca
HETNAM   3 1SL rboxylic acid
FORMUL      1SL    C19 H30 N4 O5

RESIDUE   1SM     41
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   N10  O9
CONECT      N10    3 C9   C2'  H10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  C5'  C7'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  N3'  C8'
CONECT      N3'    2 C2'  C4'
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      C8'    4 C4' H8'1 H8'2 H8'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT      H5'    1 C5'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1SM             41
HETSYN     1SM SULFOMETURON METHYL
HETNAM     1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL
HETNAM   2 1SM }AMINO)SULFONYL]BENZOATE
FORMUL      1SM    C15 H16 N4 O5 S1

RESIDUE   1SN     58
CONECT      CAB    4 CAL  H1   H2   H3
CONECT      CAL    4 CAB  CAX  H4   H5
CONECT      CAX    4 CAL  CAM  OAR  H6
CONECT      CAM    4 CAX  CAC  H7   H8
CONECT      CAC    4 CAM  H9   H10  H11
CONECT      OAR    2 CAX  CAZ
CONECT      CAZ    4 OAR  CBA  CAN  H12
CONECT      CBA    4 CAZ  NAQ  CAY  H13
CONECT      NAQ    3 CBA  CAS  H14
CONECT      CAS    3 NAQ  CAD  OAE
CONECT      CAD    4 CAS  H15  H16  H17
CONECT      OAE    1 CAS
CONECT      CAN    4 CAZ  CAU  H18  H19
CONECT      CAU    3 CAN  CAT  CAI
CONECT      CAT    3 CAU  OAG  OAF
CONECT      OAG    1 CAT
CONECT      OAF    2 CAT  H21
CONECT      CAI    3 CAU  CAY  H22
CONECT      CAY    4 CBA  CAI  NBB  H24
CONECT      NBB    3 CAY  CAJ  NAP
CONECT      CAJ    3 NBB  CAV  H25
CONECT      NAP    2 NBB  NAO
CONECT      NAO    2 NAP  CAV
CONECT      CAV    3 CAJ  NAO  CAW
CONECT      CAW    4 CAV  CAK  OAH  H26
CONECT      CAK    4 CAW  CAA  H27  H28
CONECT      CAA    4 CAK  H29  H30  H31
CONECT      OAH    2 CAW  H32
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAL
CONECT      H5     1 CAL
CONECT      H6     1 CAX
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAZ
CONECT      H13    1 CBA
CONECT      H14    1 NAQ
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H21    1 OAF
CONECT      H22    1 CAI
CONECT      H24    1 CAY
CONECT      H25    1 CAJ
CONECT      H26    1 CAW
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 OAH
END   
HET    1SN             58
HETNAM     1SN (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]-
HETNAM   2 1SN 1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene
HETNAM   3 1SN -1-carboxylic acid
FORMUL      1SN    C19 H30 N4 O5

RESIDUE   1SO     58
CONECT      CAD    4 CBB  H1   H2   H3
CONECT      CBB    4 CAD  CAE  OAI  CAV
CONECT      CAE    4 CBB  H4   H5   H6
CONECT      OAI    2 CBB  H7
CONECT      CAV    3 CBB  CAK  NAO
CONECT      CAK    3 CAV  NBA  H8
CONECT      NAO    2 CAV  NAP
CONECT      NAP    2 NAO  NBA
CONECT      NBA    3 CAK  NAP  CAX
CONECT      CAX    4 NBA  CAZ  CAJ  H9
CONECT      CAZ    4 CAX  NAQ  CAY  H10
CONECT      NAQ    3 CAZ  CAS  H11
CONECT      CAS    3 NAQ  OAF  CAC
CONECT      OAF    1 CAS
CONECT      CAC    4 CAS  H12  H13  H14
CONECT      CAJ    3 CAX  CAU  H15
CONECT      CAU    3 CAJ  CAT  CAN
CONECT      CAT    3 CAU  OAH  OAG
CONECT      OAH    1 CAT
CONECT      OAG    2 CAT  H17
CONECT      CAN    4 CAU  CAY  H18  H16
CONECT      CAY    4 CAZ  CAN  OAR  H19
CONECT      OAR    2 CAY  CAW
CONECT      CAW    4 OAR  CAM  CAL  H20
CONECT      CAM    4 CAW  CAB  H21  H22
CONECT      CAB    4 CAM  H23  H24  H25
CONECT      CAL    4 CAW  CAA  H26  H27
CONECT      CAA    4 CAL  H28  H29  H30
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 OAI
CONECT      H8     1 CAK
CONECT      H9     1 CAX
CONECT      H10    1 CAZ
CONECT      H11    1 NAQ
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAJ
CONECT      H17    1 OAG
CONECT      H18    1 CAN
CONECT      H19    1 CAY
CONECT      H20    1 CAW
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAB
CONECT      H26    1 CAL
CONECT      H27    1 CAL
CONECT      H28    1 CAA
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H16    1 CAN
END   
HET    1SO             58
HETNAM     1SO (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-
HETNAM   2 1SO 1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene
HETNAM   3 1SO -1-carboxylic acid
FORMUL      1SO    C19 H30 N4 O5

RESIDUE   1SP     19
CONECT      C3     4 C4   C2  H31C H32C
CONECT      O2     2 C2   H2
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C1     4 O1   C2  H11C H12C
CONECT      O1     2 C1   H1
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C2     4 C3   O2   C1   HA
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H1     1 O1
END   
HET    1SP             19
HETNAM     1SP (2S)-pentane-1,2-diol
FORMUL      1SP    C5 H12 O2

RESIDUE   1SQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C6   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    1SQ             19
HETSYN     1SQ 1-AMINO-ISOQUINOLINE
HETNAM     1SQ ISOQUINOLIN-1-AMINE
FORMUL      1SQ    C9 H8 N2

RESIDUE   1SS     41
CONECT      C1     4 C2   N1   H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C6   C11
CONECT      C5     4 C4   C9   N1   H7
CONECT      C6     4 C4   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C12  H12
CONECT      C9     4 C5   C8   H13  H14
CONECT      C10    4 N1   H15  H16  H17
CONECT      C11    4 C4   H18  H19  H20
CONECT      C12    3 C8   C13  C14
CONECT      C13    4 C12  H21  H22  H23
CONECT      C14    3 C12  H24  H25
CONECT      N1     4 C1   C5   C10  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 N1
END   
HET    1SS             41
HETNAM     1SS (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahyd
HETNAM   2 1SS roquinolinium
FORMUL      1SS    C14 H26 N1 1+

RESIDUE   1ST     60
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C23
CONECT      N6     3 C5   C7   C24
CONECT      C7     3 N6   C8   C22
CONECT      C8     3 C7   N9   C16
CONECT      N9     3 C8   C10  C28
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O36
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  O30
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C7   C21  C23
CONECT      C23    3 C1   C5   C22
CONECT      C24    4 N6   C25  O29  C35
CONECT      C25    4 C24  C26  O33  H25
CONECT      C26    4 C25  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N9   C27  O29  H28
CONECT      O29    2 C24  C28
CONECT      O30    1 C18
CONECT      N31    3 C26  C32 HN31
CONECT      C32    4 N31 H321 H322 H323
CONECT      O33    2 C25  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      O36    2 C13 HO36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     HN31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO36    1 O36
END   
HET    1ST             60
HETSYN     1ST 3-HYDROXYSTAUROSPORINE
HETNAM     1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM
HETNAM   2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ
HETNAM   3 1ST ADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IND
HETNAM   4 1ST ACEN-14-ONE
FORMUL      1ST    C28 H24 N4 O4

RESIDUE   1SU     57
CONECT      C4     3 C13  C2   H1
CONECT      C5     3 C6   C14  H2
CONECT      C6     3 C5   C17  H3
CONECT      C7     3 C8   C16  H4
CONECT      C8     3 C7   C18  H5
CONECT      C10    3 C15  C16  H6
CONECT      C13    3 C4   C9   C27
CONECT      C15    3 C10  C18  N30
CONECT      C17    3 C6   C11  O34
CONECT      C20    3 N29  N31  S39
CONECT      C21    3 C25  N31  O32
CONECT      C22    3 C26  N30  O33
CONECT      C24    4 C23  C25  H7   H8
CONECT      C26    4 C22  C12  H9   H10
CONECT      C1     2 C11  N28
CONECT      C2     3 C4   C3   H11
CONECT      C3     3 C2   C12  H12
CONECT      C9     3 C13  C12  H13
CONECT      C11    3 C17  C1   C19
CONECT      C12    3 C26  C3   C9
CONECT      C14    3 C5   C19  N29
CONECT      C16    3 C7   C10  O34
CONECT      C18    3 C8   C15  F35
CONECT      C19    3 C11  C14  S39
CONECT      C23    4 C24  C25  H14  H15
CONECT      C25    4 C21  C24  C23  H16
CONECT      C27    4 C13  F36  F37  F38
CONECT      N28    1 C1
CONECT      N29    2 C20  C14
CONECT      N30    3 C15  C22  H17
CONECT      N31    3 C20  C21  H18
CONECT      O32    1 C21
CONECT      O33    1 C22
CONECT      O34    2 C17  C16
CONECT      F35    1 C18
CONECT      F36    1 C27
CONECT      F37    1 C27
CONECT      F38    1 C27
CONECT      S39    2 C20  C19
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C24
CONECT      H8     1 C24
CONECT      H9     1 C26
CONECT      H10    1 C26
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C9
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 N30
CONECT      H18    1 N31
END   
HET    1SU             57
HETNAM     1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]a
HETNAM   2 1SU cetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropane
HETNAM   3 1SU carboxamide
FORMUL      1SU    C27 H18 F4 N4 O3 S1

RESIDUE   1SV     36
CONECT      C2     4 C1   C3   H1   H2
CONECT      C1     4 C2   N1   H3   H4
CONECT      N1     3 C1   C9   H22
CONECT      C9     3 N1   C4   C8
CONECT      C4     4 C9   C3   C5   C10
CONECT      C3     4 C2   C4   H5   H6
CONECT      C8     4 C9   C7   H7   H8
CONECT      C7     4 C8   C6   C11  H9
CONECT      C6     4 C7   C5   H10  H11
CONECT      C5     4 C4   C6   H12  H13
CONECT      C10    4 C4   H14  H15  H16
CONECT      C11    3 C7   C12  C13
CONECT      C12    4 C11  H17  H18  H19
CONECT      C13    3 C11  H20  H21
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N1
END   
HET    1SV             36
HETNAM     1SV (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-
HETNAM   2 1SV octahydroquinolinium
FORMUL      1SV    C13 H22 N1 1+

RESIDUE   1SW     56
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C25
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   O6   C24
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C21
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  C20
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S19
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  C18  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    4 C16  C17  H9   H10
CONECT      S19    2 C12  C20
CONECT      C20    3 C10  S19  C21
CONECT      C21    3 C7   C20  C22
CONECT      C22    2 C21  N23
CONECT      N23    1 C22
CONECT      C24    3 C5   C25  H11
CONECT      C25    3 C2   C24  N26
CONECT      N26    3 C25  C27  H12
CONECT      C27    3 N26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H13
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  C36
CONECT      C35    3 C30  C34  H17
CONECT      C36    4 C34  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C24
CONECT      H12    1 N26
CONECT      H13    1 N29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C35
END   
HET    1SW             56
HETNAM     1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]c
HETNAM   2 1SW arbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cycloprop
HETNAM   3 1SW anecarboxamide
FORMUL      1SW    C26 H17 F4 N5 O3 S1

RESIDUE   1SX     39
CONECT      C2     4 S1   C5   H1   H2
CONECT      C12    3 N8   N11  N13
CONECT      C15    3 C17  N13  O16
CONECT      C17    3 C15  C18  C25
CONECT      C18    3 C17  C20  H3
CONECT      C20    3 C18  C22  H4
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C22  C25  H5
CONECT      C25    3 C17  C23  H6
CONECT      C27    4 C22  C28  C32  C36
CONECT      C28    4 C27  H7   H8   H9
CONECT      S1     2 C2   C9
CONECT      C5     4 C2   N8   H10  H11
CONECT      N8     3 C12  C5   C9
CONECT      C9     3 S1   N8   N10
CONECT      N10    2 C9   N11
CONECT      N11    2 C12  N10
CONECT      N13    3 C12  C15  H12
CONECT      O16    1 C15
CONECT      C32    4 C27  H13  H14  H15
CONECT      C36    4 C27  H16  H17  H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C18
CONECT      H4     1 C20
CONECT      H5     1 C23
CONECT      H6     1 C25
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N13
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C36
END   
HET    1SX             39
HETNAM     1SX 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]t
HETNAM   2 1SX riazol-3-yl)benzamide
FORMUL      1SX    C15 H18 N4 O1 S1

RESIDUE   1SY     69
CONECT      C2     3 N1   N3   H1
CONECT      N01    3 C6   H2   H3
CONECT      C6     3 N01  N1   C5
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  C4'  O28  H8
CONECT      C4'    4 C3'  C16  O4'  H9
CONECT      C16    4 C4'  O17  H10  H11
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O44
CONECT      O19    2 P18  H12
CONECT      O20    2 P18  C21
CONECT      C21    4 O20  C22  C32  H13
CONECT      C22    4 C21  O23  C24  H14
CONECT      O23    2 C22  H15
CONECT      C24    4 C22  C25  O31  H16
CONECT      C25    4 C24  O26  H17  H18
CONECT      O26    2 C25  P27
CONECT      P27    4 O26  O28  O29  O30
CONECT      O28    2 C3'  P27
CONECT      O29    1 P27
CONECT      O30    2 P27  H19
CONECT      O31    2 C24  C32
CONECT      C32    4 C21  O31  N33  H20
CONECT      N33    3 C32  C34  C36
CONECT      C34    3 N33  N35  H21
CONECT      N35    2 C34  C37
CONECT      C36    3 N33  C37  N42
CONECT      C37    3 N35  C36  C38
CONECT      C38    3 C37  N39  O43
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  N41  N42
CONECT      N41    3 C40  H22  H23
CONECT      N42    3 C36  C40  H24
CONECT      O43    1 C38
CONECT      O44    1 P18
CONECT      O4'    2 C1'  C4'
CONECT      H1     1 C2
CONECT      H2     1 N01
CONECT      H3     1 N01
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 C4'
CONECT      H10    1 C16
CONECT      H11    1 C16
xxCONECT      H12    1 O19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 O23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
xxCONECT      H19    1 O30
CONECT      H20    1 C32
CONECT      H21    1 C34
CONECT      H22    1 N41
CONECT      H23    1 N41
CONECT      H24    1 N42
END   
HET    1SY             69
HETNAM     1SY cGAMP
FORMUL      1SY    C20 H24 N10 O13 P2

RESIDUE   1SZ    160
CONECT      C1     3 N1   C2   H1
CONECT      N1     2 C1   C3
CONECT      C2     3 C1   N2   H2
CONECT      C3     3 N1   N2   C5
CONECT      N2     3 C2   C3   C4
CONECT      C4     4 N2   H3   H4   H5
CONECT      C5     3 C3   O1   N3
CONECT      O1     1 C5
CONECT      N3     3 C5   C6   H6
CONECT      C6     3 N3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   N4   H8
CONECT      C9     3 C7   N4   C11
CONECT      N4     3 C8   C9   C10
CONECT      C10    4 N4   H10  H11  H9
CONECT      C11    3 C9   O2   N5
CONECT      O2     1 C11
CONECT      N5     3 C11  C12  H12
CONECT      C12    3 N5   N6   C13
CONECT      N6     2 C12  C14
CONECT      C13    3 C12  N7   H13
CONECT      C14    3 N6   N7   C16
CONECT      N7     3 C13  C14  C15
CONECT      C15    4 N7   H14  H15  H16
CONECT      C16    3 C14  O3   N8
CONECT      O3     1 C16
CONECT      N8     3 C16  C17  H17
CONECT      C17    3 N8   C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  N9   H19
CONECT      C20    3 C18  N9   C22
CONECT      N9     3 C19  C20  C21
CONECT      C21    4 N9   H20  H21  H22
CONECT      C22    3 C20  O4   N10
CONECT      O4     1 C22
CONECT      N10    3 C22  C23  H23
CONECT      C23    4 N10  C24  H24  H25
CONECT      C24    4 C23  C25  H26  H27
CONECT      C25    4 C24  C26  H28  H29
CONECT      C26    3 C25  O5   N11
CONECT      O5     1 C26
CONECT      N11    3 C26  C27  H30
CONECT      C27    3 N11  C28  C29
CONECT      C28    3 C27  C30  H31
CONECT      C29    3 C27  N12  H32
CONECT      C30    3 C28  N12  C32
CONECT      N12    3 C29  C30  C31
CONECT      C31    4 N12  H33  H34  H35
CONECT      C32    3 C30  O6   N13
CONECT      O6     1 C32
CONECT      N13    3 C32  C33  H36
CONECT      C33    3 N13  C34  C35
CONECT      C34    3 C33  C36  H37
CONECT      C35    3 C33  N14  H38
CONECT      C36    3 C34  N14  C38
CONECT      N14    3 C35  C36  C37
CONECT      C37    4 N14  H39  H40  H41
CONECT      C38    3 C36  O7   N15
CONECT      O7     1 C38
CONECT      N15    3 C38  C39  H42
CONECT      C39    3 N15  C40  C41
CONECT      C40    3 C39  C42  H43
CONECT      C41    3 C39  N16  H44
CONECT      C42    3 C40  N16  C44
CONECT      N16    3 C41  C42  C43
CONECT      C43    4 N16  H45  H46  H47
CONECT      C44    3 C42  O8   N17
CONECT      O8     1 C44
CONECT      N17    3 C44  C45  H48
CONECT      C45    3 N17  C46  C47
CONECT      C46    3 C45  C48  H49
CONECT      C47    3 C45  N18  H50
CONECT      C48    3 C46  N18  C50
CONECT      N18    3 C47  C48  C49
CONECT      C49    4 N18  H51  H52  H53
CONECT      C50    3 C48  O9   N19
CONECT      O9     1 C50
CONECT      N19    3 C50  C51  H54
CONECT      C51    4 N19  C52  H56  H55
CONECT      C52    4 C51  C53  H57  H58
CONECT      C53    3 C52  O10  N20
CONECT      O10    1 C53
CONECT      N20    3 C53  C54  H71
CONECT      C54    4 N20  C55  H59  H72
CONECT      C55    4 C54  C56  H60  H61
CONECT      C56    4 C55  N21  H62  H63
CONECT      N21    3 C56  C57  C58
CONECT      C57    4 N21  H65  H66  H67
CONECT      C58    4 N21  H68  H69  H70
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H1     1 C1
CONECT      H6     1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H9     1 C10
CONECT      H12    1 N5
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 N8
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 N10
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 N11
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C31
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 N13
CONECT      H37    1 C34
CONECT      H38    1 C35
CONECT      H39    1 C37
CONECT      H40    1 C37
CONECT      H41    1 C37
CONECT      H42    1 N15
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C43
CONECT      H46    1 C43
CONECT      H47    1 C43
CONECT      H48    1 N17
CONECT      H49    1 C46
CONECT      H50    1 C47
CONECT      H51    1 C49
CONECT      H52    1 C49
CONECT      H53    1 C49
CONECT      H54    1 N19
CONECT      H56    1 C51
CONECT      H55    1 C51
CONECT      H57    1 C52
CONECT      H58    1 C52
CONECT      H59    1 C54
CONECT      H60    1 C55
CONECT      H61    1 C55
CONECT      H62    1 C56
CONECT      H63    1 C56
CONECT      H65    1 C57
CONECT      H66    1 C57
CONECT      H67    1 C57
CONECT      H68    1 C58
CONECT      H69    1 C58
CONECT      H70    1 C58
CONECT      H71    1 N20
CONECT      H72    1 C54
END   
HET    1SZ            160
HETSYN     1SZ PYRROLE-IMIDAZOLE POLYAMIDE
HETNAM     1SZ N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylam
HETNAM   2 1SZ ino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-
HETNAM   3 1SZ 3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methy
HETNAM   4 1SZ l-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-
HETNAM   5 1SZ oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-
HETNAM   6 1SZ methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonyla
HETNAM   7 1SZ mino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide
FORMUL      1SZ    C58 H71 N21 O10

RESIDUE   1T9     86
CONECT      CAI    4 CAJ  H1   H2   C1
CONECT      CAJ    4 CAI  CAK  H4   H5
CONECT      CAK    4 CAJ  CAL  H6   H7
CONECT      CAL    4 CAK  CAM  H8   H9
CONECT      CAM    4 CAL  CAN  H10  H11
CONECT      CAN    4 CAM  CAO  H12  H13
CONECT      CAO    4 CAN  CAP  H14  H15
CONECT      CAP    4 CAO  CAQ  H16  H17
CONECT      CAQ    4 CAP  CAE  H18  H19
CONECT      CAE    3 CAQ  CAD  H20
CONECT      CAD    3 CAE  CAC  H21
CONECT      CAC    4 CAD  OAR  CAB  H22
CONECT      OAR    2 CAC  H23
CONECT      CAB    4 CAC  CAA  NAW  H24
CONECT      CAA    4 CAB  OBB  H25  H26
CONECT      OBB    2 CAA  PAX
CONECT      PAX    4 OBB  OAY  OAZ  OBA
CONECT      OAY    1 PAX
CONECT      OAZ    2 PAX  H27
CONECT      OBA    2 PAX  H28
CONECT      NAW    3 CAB  CAU  H29
CONECT      CAU    3 NAW  OAV  CAT
CONECT      OAV    1 CAU
CONECT      CAT    4 CAU  CBC  H30  H31
CONECT      CBC    4 CAT  CBD  H32  H33
CONECT      CBD    4 CBC  CBE  H34  H35
CONECT      CBE    4 CBD  CBF  H36  H37
CONECT      CBF    4 CBE  CBG  H38  H39
CONECT      CBG    4 CBF  CBH  H40  H41
CONECT      CBH    4 CBG  H42  H43  H44
CONECT      H1     1 CAI
CONECT      H2     1 CAI
CONECT      H4     1 CAJ
CONECT      H5     1 CAJ
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAQ
CONECT      H19    1 CAQ
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAC
CONECT      H23    1 OAR
CONECT      H24    1 CAB
CONECT      H25    1 CAA
CONECT      H26    1 CAA
xxCONECT      H27    1 OAZ
xxCONECT      H28    1 OBA
CONECT      H29    1 NAW
CONECT      H30    1 CAT
CONECT      H31    1 CAT
CONECT      H32    1 CBC
CONECT      H33    1 CBC
CONECT      H34    1 CBD
CONECT      H35    1 CBD
CONECT      H36    1 CBE
CONECT      H37    1 CBE
CONECT      H38    1 CBF
CONECT      H39    1 CBF
CONECT      H40    1 CBG
CONECT      H41    1 CBG
CONECT      H42    1 CBH
CONECT      H43    1 CBH
CONECT      H44    1 CBH
CONECT      C1     4 CAI  C2   H3   H45
CONECT      C2     4 C1   C3   H46  H47
CONECT      C3     4 C2   C4   H48  H49
CONECT      C4     4 C3   H50  H51  H52
CONECT      H3     1 C1
CONECT      H45    1 C1
CONECT      H46    1 C2
CONECT      H47    1 C2
CONECT      H48    1 C3
CONECT      H49    1 C3
CONECT      H50    1 C4
CONECT      H51    1 C4
CONECT      H52    1 C4
END   
HET    1T9             86
HETNAM     1T9 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl
HETNAM   2 1T9  dihydrogen phosphate
FORMUL      1T9    C26 H52 N1 O6 P1

RESIDUE   1TB     44
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C11
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C4   C2   H3
CONECT      C11    3 C1   O12  O11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      O11    1 C11
CONECT      S7     4 C2   N8   O7A  O7B
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   O9   N10
CONECT      O7A    1 S7
CONECT      O7B    1 S7
CONECT      O9     1 C9
CONECT      N10    3 C9   C2'  C10
CONECT      C2'    3 N10  N1'  N3'
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  N5'  C7'
CONECT      N5'    2 C6'  C4'
CONECT      C4'    3 N5'  N3'  O4'
CONECT      N3'    2 C2'  C4'
CONECT      C10    4 N10 H101 H102 H103
CONECT      O4'    2 C4'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    1TB             44
HETSYN     1TB TRIBENURON METHYL
HETNAM     1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C
HETNAM   2 1TB ARBAMOYLSULFAMOYL]BENZOATE
FORMUL      1TB    C15 H17 N5 O6 S1

RESIDUE   1TJ     36
CONECT      OAD    1 CAV
CONECT      CAV    3 OAD  CAT  CAW
CONECT      CAT    3 CAV  CAS  CAR
CONECT      CAS    3 CAT  CAO  CAQ
CONECT      CAO    3 CAS  OAE  CAJ
CONECT      OAE    2 CAO  H1
CONECT      CAJ    3 CAO  CAN  H2
CONECT      CAN    3 CAJ  CAA  CAK
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      CAK    3 CAN  CAQ  H6
CONECT      CAQ    3 CAS  CAK  CAL
CONECT      CAL    4 CAQ  CAM  H7   H8
CONECT      CAM    3 CAL  OAB  CAR
CONECT      OAB    1 CAM
CONECT      CAR    3 CAT  CAM  CAU
CONECT      CAU    3 CAR  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    3 CAU  CAW  CAP
CONECT      CAW    3 CAV  CAX  CAI
CONECT      CAI    3 CAW  CAG  H9
CONECT      CAG    3 CAI  CAH  H10
CONECT      CAH    3 CAG  CAP  H11
CONECT      CAP    3 CAX  CAH  OAF
CONECT      OAF    2 CAP  H12
CONECT      H1     1 OAE
CONECT      H2     1 CAJ
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAK
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 OAF
END   
HET    1TJ             36
HETSYN     1TJ 11-DEOXY-6-OXYLANDOMYCINONE
HETNAM     1TJ 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione
FORMUL      1TJ    C19 H12 O5

RESIDUE   1TL     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2A  C3'  H2'
CONECT      O2A    2 C2'  C6'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 O2A  C4'  C7'  H6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    1TL             38
HETNAM     1TL 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L
HETNAM   2 1TL -mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      1TL    C11 H15 N2 O9 P1

RESIDUE   1TM     33
CONECT      CAO    3 CAP  CAN  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  OAT  CAR
CONECT      OAT    2 CAQ  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAN  H5
CONECT      CAN    3 CAO  CAS  CAJ
CONECT      CAJ    3 CAN  CAK  CAB
CONECT      CAK    3 CAJ  NAM  NAL
CONECT      NAM    3 CAK  H6   H7
CONECT      NAL    2 CAK  NAA
CONECT      NAA    3 NAL  CAB  H8
CONECT      CAB    3 CAJ  NAA  CAC
CONECT      CAC    3 CAB  CAD  CAH
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAD  CAF  H10
CONECT      CAF    3 CAE  OAI  CAG
CONECT      OAI    2 CAF  H11
CONECT      CAG    3 CAF  CAH  H12
CONECT      CAH    3 CAC  CAG  H13
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 OAT
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 NAM
CONECT      H7     1 NAM
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 OAI
CONECT      H12    1 CAG
CONECT      H13    1 CAH
CONECT      H8     1 NAA
END   
HET    1TM             33
HETNAM     1TM 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol
FORMUL      1TM    C15 H13 N3 O2

RESIDUE   1TP     58
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     4 N3   S1   C15  H2
CONECT      S1     2 C2   C5
CONECT      C5     4 S1   C4   C5A  H5
CONECT      C4     4 N3   C5   C4A  H4
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  H6B1
CONECT      O23    2 P2  HO23
CONECT      C15    4 C2   O25  C35  C25
CONECT      O25    2 C15  H25
CONECT      C35    4 C15 H351 H352 H353
CONECT      C25    3 C15  O35  O45
CONECT      O35    1 C25
CONECT      O45    2 C25  H45
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HO13    1 O13
xxCONECT     H6B1    1 O22
xxCONECT     HO23    1 O23
CONECT      H25    1 O25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H45    1 O45
END   
HET    1TP             58
HETNAM     1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET
HETNAM   2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI
HETNAM   3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D
HETNAM   4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE
FORMUL      1TP    C15 H26 N4 O10 P2 S1

RESIDUE   1TQ     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      OXT    2 C    HXT
CONECT      O2     2 CZ2  HO2
CONECT      CH3    3 N2   O1   HH3
CONECT      N2     3 CH2  CH3  HN2
CONECT      O1     1 CH3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
CONECT      HO2    1 O2
CONECT      HH3    1 CH3
CONECT      HN2    1 N2
END   
HET    1TQ             32
HETNAM     1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
FORMUL      1TQ    C12 H13 N3 O4

RESIDUE   1TS     81
CONECT      S8     4 C35  O1   O10  N11
CONECT      CL     1 C4
CONECT      C35    3 S8   C7   C3
CONECT      C10    4 O9  H110 H210 H310
CONECT      O9     2 C10  C5
CONECT      C5     3 O9   C6   C4
CONECT      O1     1 S8
CONECT      O10    1 S8
CONECT      C7     3 C35  C6   H7
CONECT      C3     3 C35  C4   H3
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 CL   C5   C3
CONECT      C13    3 O14  C45  N15
CONECT      N11    3 S8   C45 HN11
CONECT      O14    1 C13
CONECT      C15    4 C31  N14 H115 H215
CONECT      C31    3 C15  C32  C9
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C44  H33
CONECT      C44    3 C33  C8   C40
CONECT      C8     3 C44  C9   H8
CONECT      C9     3 C31  C8   H9
CONECT      C40    2 C44  N63
CONECT      N63    1 C40
CONECT      C45    4 C13  N11  C12  H45
CONECT      C12    4 C45  C46 H112 H212
CONECT      C46    3 C12  O22  N14
CONECT      O22    1 C46
CONECT      N14    3 C15  C46 HN14
CONECT      N15    3 C13  C16  C2
CONECT      C16    4 N15  C17  C34  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C34    4 C16  C1  H134 H234
CONECT      C1     4 C34  C2   H11  H21
CONECT      C2     4 N15  C1   H12  H22
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21 H120 H220
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C27  C23
CONECT      C27    3 C24  N29  N28
CONECT      N29    2 C27 H129
CONECT      N28    3 C27 H128 H228
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23 H22A
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H310    1 C10
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H45    1 C45
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H134    1 C34
CONECT     H234    1 C34
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT     HN19    1 N19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H129    1 N29
CONECT     H128    1 N28
CONECT     H228    1 N28
CONECT      H23    1 C23
CONECT     H22A    1 C22
END   
HET    1TS             81
HETNAM     1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-ch
HETNAM   2 1TS loro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)m
HETNAM   3 1TS ethyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide
FORMUL      1TS    C32 H34 Cl1 N7 O6 S1

RESIDUE   1TW     41
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  SE2  C3'  H6
CONECT      SE2    2 C2'  CA'
CONECT      CA'    4 SE2  H7   H8   H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 O4'  C3'  C5'  H12
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 CA'
CONECT      H8     1 CA'
CONECT      H9     1 CA'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 C5'
CONECT      H14    1 C5'
xxCONECT      H16    1 OP2
CONECT      OP3    2 P    H15
xxCONECT      H15    1 OP3
END   
HET    1TW             41
HETNAM     1TW 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-ar
HETNAM   2 1TW abinofuranosyl)-1,9-dihydro-6H-purin-6-one
FORMUL      1TW    C11 H16 N5 O7 P1 Se1

RESIDUE   1TX     28
CONECT      C13    3 O8   C14  OXT
CONECT      C21    4 C22  C14  H5   H6
CONECT      C22    4 C21  C23  H7   H8
CONECT      C24    4 C23  C25  H9   H10
CONECT      C26    4 O14  H11  H12  H13
CONECT      O8     1 C13
CONECT      C14    4 C13  C21  N7   H24
CONECT      N7     3 C14  H25  H2
CONECT      C23    4 C22  C24  H34  H35
CONECT      C25    3 C24  O13  O14
CONECT      O13    1 C25
CONECT      O14    2 C26  C25
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C24
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H24    1 C14
CONECT      H25    1 N7
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H2     1 N7
CONECT      OXT    2 C13  HXT
CONECT      HXT    1 OXT
END   
HET    1TX             28
HETNAM     1TX (2S)-2-amino-7-methoxy-7-oxoheptanoic acid
FORMUL      1TX    C8 H15 N1 O4

RESIDUE   1TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    1 CD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 NX1  C2   H11  H12
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HXT    1 OXT
END   
HET    1TY             41
HETNAM     1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE
HETNAM   2 1TY XA-1,4-DIEN-1-YL}ALANINE
FORMUL      1TY    C17 H18 N2 O4

RESIDUE   1U0     53
CONECT      O3B    2 PB   H1
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H4   H5
CONECT      C6     4 C7   C5   H6   H7
CONECT      C5     3 C6   C4   S1
CONECT      C4     3 C5   CM4  C3
CONECT      CM4    4 C4   H8   H9   H10
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   C3
CONECT      C8     4 C2   O9   C9   H11
CONECT      O9     2 C8   H12
CONECT      C3     3 C4   C2   C7'
CONECT      C7'    4 C3   C5'  H13  H14
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H15
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2'  H16  H17  H18
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4'  H19  H20
CONECT      C9     4 C8   O10  H21  H22
CONECT      O10    2 C9   H23
CONECT      H1     1 O3B
CONECT      H2     1 O2B
CONECT      H3     1 O2A
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 CM4
CONECT      H9     1 CM4
CONECT      H10    1 CM4
CONECT      H11    1 C8
CONECT      H12    1 O9
CONECT      H13    1 C7'
CONECT      H14    1 C7'
CONECT      H15    1 C6'
CONECT      H16    1 CM2
CONECT      H17    1 CM2
CONECT      H18    1 CM2
CONECT      H19    1 N4'
CONECT      H20    1 N4'
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 O10
END   
HET    1U0             53
HETNAM     1U0 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1
HETNAM   2 1U0 ,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydro
HETNAM   3 1U0 gen diphosphate
FORMUL      1U0    C15 H23 N3 O9 P2 S1

RESIDUE   1U2     39
CONECT      O      1 C8
CONECT      C8     3 O    N4   N3
CONECT      N4     3 C8   C9   H8
CONECT      C9     3 N4   C14  C10
CONECT      C14    3 C9   C13  H13
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  H9
CONECT      N3     3 C8   C7   H7
CONECT      C7     3 N3   C6   C15
CONECT      C6     3 C7   C5   H6
CONECT      C15    3 C7   C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C16  C5   C18
CONECT      C5     3 C6   C17  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H4
CONECT      C18    3 C17  C2   H16
CONECT      C2     3 C3   C18  C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   H3   H2
CONECT      N1     2 C1   H1
CONECT      H8     1 N4
CONECT      H13    1 C14
CONECT      H12    1 C13
CONECT      H11    1 C12
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H7     1 N3
CONECT      H6     1 C6
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H16    1 C18
CONECT      H3     1 N2
CONECT      H2     1 N2
CONECT      H1     1 N1
END   
HET    1U2             39
HETNAM     1U2 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide
FORMUL      1U2    C18 H16 N4 O1

RESIDUE   1U4     67
CONECT      C9     3 O10  O8   N11
CONECT      O10    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C6   H7   H7A
CONECT      C6     3 C7   C4   C61
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C63  H1
CONECT      C63    3 C1   C61  H63
CONECT      C61    3 C6   C63  H61
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  P13  H12 H12A
CONECT      P13    4 C12  O54  O55  N14
CONECT      O54    1 P13
CONECT      O55    2 P13 HO55
CONECT      N14    3 P13  C15 HN14
CONECT      C15    4 N14  C16  C38  H15
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      C38    4 C15  C41  H38 H38A
CONECT      C41    3 C38  C42  C50
CONECT      C42    3 C41  C44  H42
CONECT      C50    3 C41  C48  H50
CONECT      C44    3 C42  C46  H44
CONECT      C48    3 C50  C46  H48
CONECT      C46    3 C44  C48  H46
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C33  C20  H19
CONECT      C33    3 C19  O34  O35
CONECT      O34    1 C33
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C26  C22  H21
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C22    4 C21  H22 H22A H22B
CONECT      O35    2 C33 HO35
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H63    1 C63
CONECT      H61    1 C61
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT     HO55    1 O55
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H42    1 C42
CONECT      H50    1 C50
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H46    1 C46
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HO35    1 O35
END   
HET    1U4             67
HETNAM     1U4 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 1U4 sphoryl]-L-phenylalanyl-L-leucine
FORMUL      1U4    C24 H32 N3 O7 P1

RESIDUE   1U8     37
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    C9
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   H7
CONECT      C9     4 C    H8   H9   O1
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 OD2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      O1     2 C9   C2
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   C3   C7
CONECT      C3     3 C1   C4   C10
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C5   C7   H12
CONECT      C7     3 C1   C6   C8
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      C8     4 C7   H3   H13  H14
CONECT      C10    4 C3   H15  H16  H17
CONECT      H3     1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
END   
HET    1U8             37
HETNAM     1U8 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoi
HETNAM   2 1U8 c acid
FORMUL      1U8    C14 H17 N1 O5

RESIDUE   1U9     44
CONECT      O      2 C16  H16
CONECT      C16    4 O    C15  H14  H15
CONECT      C15    4 C16  C14  H13  H12
CONECT      C14    3 C15  C13  C17
CONECT      C13    3 C14  C12  H11
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H9
CONECT      C17    3 C14  C10  H17
CONECT      C10    3 C11  C17  C9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C7   C5   H6
CONECT      C18    3 C7   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C5   C21
CONECT      C5     3 C6   C20  C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H4
CONECT      C21    3 C20  C2   H20
CONECT      C2     3 C3   C21  C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   H3   H2
CONECT      N1     2 C1   H1
CONECT      H16    1 O
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H13    1 C15
CONECT      H12    1 C15
CONECT      H11    1 C13
CONECT      H10    1 C12
CONECT      H9     1 C11
CONECT      H17    1 C17
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H20    1 C21
CONECT      H3     1 N2
CONECT      H2     1 N2
CONECT      H1     1 N1
END   
HET    1U9             44
HETNAM     1U9 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-
HETNAM   2 1U9 2-carboximidamide
FORMUL      1U9    C21 H20 N2 O1

RESIDUE   1UF     50
CONECT      OE1    2 CD   H1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   C    N    H6
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H7
CONECT      OXT    1 C
CONECT      N      3 CA   CAV  H8
CONECT      CAV    3 N    OAE  CBA
CONECT      OAE    1 CAV
CONECT      CBA    3 CAV  CAZ  CAK
CONECT      CAZ    3 CBA  CL1  CAL
CONECT      CL1    1 CAZ
CONECT      CAL    3 CAZ  CAY  H9
CONECT      CAK    3 CBA  CAJ  H10
CONECT      CAJ    3 CAK  CAY  H11
CONECT      CAY    3 CAL  CAJ  SAS
CONECT      SAS    2 CAY  CBB
CONECT      CBB    3 SAS  CBE  CAX
CONECT      CBE    3 CBB  CBC  CBD
CONECT      CBC    3 CBE  OAF  NAQ
CONECT      OAF    1 CBC
CONECT      NAQ    3 CBC  CAW  H12
CONECT      CAW    3 NAQ  NAB  NAO
CONECT      NAB    3 CAW  H13  H14
CONECT      NAO    2 CAW  CBD
CONECT      CBD    3 CBE  NAO  NAR
CONECT      NAR    3 CBD  CAX  H15
CONECT      CAX    3 CBB  NAR  CAA
CONECT      CAA    4 CAX  H16  H17  H18
CONECT      H1     1 OE1
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O
CONECT      H8     1 N
CONECT      H9     1 CAL
CONECT      H10    1 CAK
CONECT      H11    1 CAJ
CONECT      H12    1 NAQ
CONECT      H13    1 NAB
CONECT      H14    1 NAB
CONECT      H15    1 NAR
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
END   
HET    1UF             50
HETNAM     1UF N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,
HETNAM   2 1UF 3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutami
HETNAM   3 1UF c acid
FORMUL      1UF    C19 H18 Cl1 N5 O6 S1

RESIDUE   1UH     51
CONECT      N19    3 C18  H1   H2
CONECT      C18    3 N19  C12  N17
CONECT      C12    3 C18  O11  C13
CONECT      O11    2 C12  C10
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C15  H3
CONECT      C15    3 C16  C13  C20
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H4
CONECT      C10    3 O11  C14  C3
CONECT      C3     3 C10  C5   C1
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H7
CONECT      C1     3 C3   S9   C2
CONECT      S9     2 C1   C8
CONECT      C8     3 S9   C7   H8
CONECT      C7     3 C8   C2   H9
CONECT      C2     3 C4   C1   C7
CONECT      C20    3 C15  C24  C21
CONECT      C24    3 C20  N23  H10
CONECT      N23    3 C24  N22  C25
CONECT      N22    2 N23  C21
CONECT      C21    3 C20  N22  H11
CONECT      C25    4 N23  C30  C26  H12
CONECT      C30    4 C25  C29  H13  H14
CONECT      C29    4 C30  N28  H15  H16
CONECT      N28    3 C29  C27  H17
CONECT      C27    4 N28  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      H1     1 N19
CONECT      H2     1 N19
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C7
CONECT      H10    1 C24
CONECT      H11    1 C21
CONECT      H12    1 C25
CONECT      H13    1 C30
CONECT      H14    1 C30
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N28
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    1UH             51
HETNAM     1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyraz
HETNAM   2 1UH ol-4-yl]furo[2,3-c]pyridin-7-amine
FORMUL      1UH    C23 H21 N5 O1 S1

RESIDUE   1UJ     27
CONECT      O2     1 C7
CONECT      C7     3 O2   C8   N1
CONECT      C8     4 C7   H1   H2   H3
CONECT      N1     3 C7   C6   H4
CONECT      C6     3 N1   N    S
CONECT      N      2 C6   C5
CONECT      S      2 C6   C9
CONECT      C9     3 S    C5   C10
CONECT      C5     3 N    C9   C4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C10    3 C9   C2   H7
CONECT      C2     3 C3   C10  C1
CONECT      C1     3 C2   O1   O
CONECT      O1     1 C1
CONECT      O      2 C1   C
CONECT      C      4 O    H8   H9   H10
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
END   
HET    1UJ             27
HETNAM     1UJ methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
FORMUL      1UJ    C11 H10 N2 O3 S1

RESIDUE   1UK     36
CONECT      F2     1 C14
CONECT      C14    4 F2   F    F1   C12
CONECT      F      1 C14
CONECT      F1     1 C14
CONECT      C12    3 C14  C11  C13
CONECT      C11    3 C12  N4   N3
CONECT      N4     3 C11  H1   H2
CONECT      N3     2 C11  C10
CONECT      C10    3 N3   C9   H3
CONECT      C13    3 C12  C9   H4
CONECT      C9     3 C10  C13  C5
CONECT      C5     3 C9   C4   C6
CONECT      C4     3 C5   N1   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   N2
CONECT      N1     3 C4   C8   C3
CONECT      C3     3 N1   C2   H8
CONECT      N2     2 C8   C2
CONECT      C2     3 C3   N2   N
CONECT      N      3 C2   C1   H9
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   H10  H11  H12
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C3
CONECT      H9     1 N
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C
END   
HET    1UK             36
HETNAM     1UK N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1
HETNAM   2 1UK ,2-a]pyridin-2-yl}acetamide
FORMUL      1UK    C15 H12 F3 N5 O1

RESIDUE   1UL     54
CONECT      O1     1 C1
CONECT      C1     3 O1   C23  N1
CONECT      C23    4 C1   H1   H2   H3
CONECT      N1     3 C1   C22  C2
CONECT      C22    4 N1   C21  H4   H5
CONECT      C21    4 C22  C4   H6   H7
CONECT      C4     4 C21  C3   N2   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 N1   C3   H11  H12
CONECT      N2     3 C4   C7   N3
CONECT      C7     3 N2   C6   H13
CONECT      C6     3 C7   C5   C8
CONECT      C5     3 C6   N3   H14
CONECT      N3     2 N2   C5
CONECT      C8     3 C6   C14  C9
CONECT      C14    3 C8   N4   H15
CONECT      N4     2 C14  C13
CONECT      C13    3 N4   N5   C12
CONECT      N5     3 C13  H16  H17
CONECT      C12    3 C13  C9   O2
CONECT      C9     3 C8   C12  C10
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C10  C15
CONECT      C10    3 C9   C11  H18
CONECT      C15    3 C11  C20  C16
CONECT      C20    3 C15  S    C19
CONECT      S      2 C20  N7
CONECT      N7     2 S    N6
CONECT      N6     2 N7   C19
CONECT      C19    3 C20  N6   C18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      H1     1 C23
CONECT      H2     1 C23
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C7
CONECT      H14    1 C5
CONECT      H15    1 C14
CONECT      H16    1 N5
CONECT      H17    1 N5
CONECT      H18    1 C10
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C16
END   
HET    1UL             54
HETNAM     1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3
HETNAM   2 1UL -c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanon
HETNAM   3 1UL e
FORMUL      1UL    C23 H21 N7 O2 S1

RESIDUE   1UN     85
CONECT      C1     4 C2   C6   C10  H1
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N7     3 C8   C10  C18
CONECT      C8     4 N7   C9   C11  H8
CONECT      C9     4 C2   C8   H91  H92
CONECT      C10    4 C1   N7  H101 H102
CONECT      C11    3 C8   N12  O17
CONECT      N12    3 C11  C13  HNC
CONECT      C13    4 N12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13 H161 H162 H163
CONECT      O17    1 C11
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  N22  C23  H20
CONECT      O21    2 C19  HOL
CONECT      N22    3 C20  C24  HNM
CONECT      C23    4 C20  S74 H231 H232
CONECT      C24    3 N22  O25  C29
CONECT      O25    1 C24
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O38
CONECT      C34    3 C29  C33  C39
CONECT      O38    2 C33  HO
CONECT      C39    4 C34 H391 H392 H393
CONECT      S74    2 C23  C77
CONECT      C77    3 S74  C78  C82
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C82  H81
CONECT      C82    3 C77  C81  H82
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HNC    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HOL    1 O21
CONECT      HNM    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HO     1 O38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H81    1 C81
CONECT      H82    1 C82
END   
HET    1UN             85
HETSYN     1UN NELFINAVIR MESYLATE AG1343
HETNAM     1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC 
HETNAM   3 1UN ACID TERT-BUTYLAMIDE
FORMUL      1UN    C32 H45 N3 O4 S1

RESIDUE   1UO     51
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C4   C9   H2
CONECT      C4     4 C2   C5   H3   H4
CONECT      C5     4 C4   C6   H5   H6
CONECT      C6     4 C5   C8   N10  H7
CONECT      C8     4 C6   C9   H8   H9
CONECT      C9     4 C2   C8   H10  H11
CONECT      N10    3 C6   C11  N14
CONECT      C11    3 N10  C12  H12
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 N10  C13
CONECT      C15    3 C12  C16  C34
CONECT      C16    3 C15  N17  H14
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C20
CONECT      N19    3 C18  H15  H16
CONECT      C20    3 C18  O21  C34
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C32
CONECT      C23    3 C22  C24  C31
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  C27  H19
CONECT      C27    3 C26  N28  C31
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  S30
CONECT      S30    2 N29  C31
CONECT      C31    3 C23  C27  S30
CONECT      C32    3 C22  CL3  C34
CONECT      CL3    1 C32
CONECT      C34    3 C15  C20  C32
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 N19
CONECT      H16    1 N19
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C26
END   
HET    1UO             51
HETNAM     1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-ch
HETNAM   2 1UO lorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan
HETNAM   3 1UO ol
FORMUL      1UO    C22 H19 Cl1 N6 O2 S1

RESIDUE   1UP     35
CONECT      O3     1 C13
CONECT      C13    3 O3   N1   C12
CONECT      N1     3 C13  H1   H2
CONECT      C12    4 C13  O2   H3   H4
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C2   C10
CONECT      C2     3 C11  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H5   H6   H7
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C2   C4   H9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C14  C7
CONECT      C14    3 C8   N3   N2
CONECT      N3     3 C14  H11  H12
CONECT      N2     2 C14  H13
CONECT      C7     3 C8   C6   H14
CONECT      C6     3 C5   C7   H15
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C9
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT      H13    1 N2
CONECT      H14    1 C7
CONECT      H15    1 C6
END   
HET    1UP             35
HETNAM     1UP 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetam
HETNAM   2 1UP ide
FORMUL      1UP    C14 H15 N3 O3

RESIDUE   1UQ     32
CONECT      C2     3 C6   O1   N3
CONECT      O4     2 N3   H1
CONECT      C5     4 N3   H2   H3   H4
CONECT      C6     4 C2   S7   H5   H6
CONECT      C19    3 C15  C17  H7
CONECT      C15    3 C19  C14  H8
CONECT      C14    3 C15  C13  H9
CONECT      C17    3 C19  C16  H10
CONECT      C16    3 C17  C13  H11
CONECT      C13    3 C14  C16  C8
CONECT      C8     4 C13  P9   S7   H12
CONECT      P9     4 C8   O12  O11  O10
CONECT      O12    2 P9   H13
CONECT      O11    1 P9
CONECT      O10    2 P9   H14
CONECT      S7     2 C6   C8
CONECT      O1     1 C2
CONECT      N3     3 C2   O4   C5
CONECT      H1     1 O4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C19
CONECT      H8     1 C15
CONECT      H9     1 C14
CONECT      H10    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C8
xxCONECT      H13    1 O12
xxCONECT      H14    1 O10
END   
HET    1UQ             32
HETNAM     1UQ [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(ph
HETNAM   2 1UQ enyl)methyl]phosphonic acid
FORMUL      1UQ    C10 H14 N1 O5 P1 S1

RESIDUE   1UR     30
CONECT      CAK    3 CAL  CAJ  H1
CONECT      CAL    3 CAK  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  H2
CONECT      CAP    3 CAO  CAQ  H3
CONECT      CAQ    3 CAP  CAR  H4
CONECT      CAR    3 CAQ  CAS  H5
CONECT      CAS    3 CAN  CAR  OAT
CONECT      OAT    2 CAS  CAJ
CONECT      CAJ    3 CAK  OAT  CAG
CONECT      CAG    3 CAJ  CAF  CAH
CONECT      CAF    3 CAG  CAE  H6
CONECT      CAE    3 CAF  CAD  H7
CONECT      CAD    3 CAE  CAB  CAI
CONECT      CAB    3 CAD  OAC  OAA
CONECT      OAC    1 CAB
CONECT      OAA    2 CAB  H8
CONECT      CAI    3 CAD  CAH  H9
CONECT      CAH    3 CAG  CAI  H10
CONECT      H1     1 CAK
CONECT      H2     1 CAO
CONECT      H3     1 CAP
CONECT      H4     1 CAQ
CONECT      H5     1 CAR
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 OAA
CONECT      H9     1 CAI
CONECT      H10    1 CAH
END   
HET    1UR             30
HETNAM     1UR 4-(4-oxo-4H-chromen-2-yl)benzoic acid
FORMUL      1UR    C16 H10 O4

RESIDUE   1UT     35
CONECT      CAA    4 NAB  H1   H2   H3
CONECT      NAB    3 CAA  CAC  CAD
CONECT      CAC    4 NAB  H4   H5   H6
CONECT      CAD    3 NAB  CAI  CAE
CONECT      CAI    3 CAD  CAH  H7
CONECT      CAH    3 CAI  CAG  H8
CONECT      CAE    3 CAD  CAF  H9
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAH  CAF  CAJ
CONECT      CAJ    3 CAG  OAT  CAK
CONECT      OAT    2 CAJ  CAS
CONECT      CAS    3 OAT  CAR  CAN
CONECT      CAR    3 CAS  CAQ  H11
CONECT      CAQ    3 CAR  CAP  H12
CONECT      CAP    3 CAQ  CAO  H13
CONECT      CAO    3 CAP  CAN  H14
CONECT      CAN    3 CAS  CAO  CAL
CONECT      CAL    3 CAN  OAM  CAK
CONECT      OAM    1 CAL
CONECT      CAK    3 CAJ  CAL  H15
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAE
CONECT      H10    1 CAF
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 CAP
CONECT      H14    1 CAO
CONECT      H15    1 CAK
END   
HET    1UT             35
HETNAM     1UT 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one
FORMUL      1UT    C17 H15 N1 O2

RESIDUE   1UW     36
CONECT      CAV    4 CAS  H1   H2   H3
CONECT      CAS    4 CAV  OAP  H4   H5
CONECT      OAP    2 CAS  CAG
CONECT      CAG    3 OAP  OAK  CAI
CONECT      OAK    1 CAG
CONECT      CAI    3 CAG  CAO  CAN
CONECT      CAO    3 CAI  CAM  H6
CONECT      CAM    3 CAO  CAH  H7
CONECT      CAN    3 CAI  CAL  H8
CONECT      CAL    3 CAN  CAH  H9
CONECT      CAH    3 CAM  CAL  CAA
CONECT      CAA    3 CAH  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAR  CAE
CONECT      CAR    3 CAF  CAU  H10
CONECT      CAU    3 CAR  CAT  H11
CONECT      CAT    3 CAU  CAQ  H12
CONECT      CAQ    3 CAT  CAE  H13
CONECT      CAE    3 CAF  CAQ  CAD
CONECT      CAD    3 CAE  OAJ  CAB
CONECT      OAJ    1 CAD
CONECT      CAB    3 CAA  CAD  H14
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CAV
CONECT      H4     1 CAS
CONECT      H5     1 CAS
CONECT      H6     1 CAO
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAL
CONECT      H10    1 CAR
CONECT      H11    1 CAU
CONECT      H12    1 CAT
CONECT      H13    1 CAQ
CONECT      H14    1 CAB
END   
HET    1UW             36
HETNAM     1UW ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      1UW    C18 H14 O4

RESIDUE   1UX     61
CONECT      CAC    4 CBF  H1   H2   H3
CONECT      CBF    4 CAC  CAD  OAG  CAN
CONECT      CAD    4 CBF  H4   H5   H6
CONECT      OAG    2 CBF  H7
CONECT      CAN    4 CBF  OAT  H8   H9
CONECT      OAT    2 CAN  CBB
CONECT      CBB    3 OAT  CAK  CBA
CONECT      CAK    3 CBB  CAY  H10
CONECT      CBA    3 CBB  OAS  CAI
CONECT      OAS    2 CBA  CAB
CONECT      CAB    4 OAS  H11  H12  H13
CONECT      CAI    3 CBA  CAH  H14
CONECT      CAH    3 CAI  CAY  H15
CONECT      CAY    3 CAK  CAH  CBE
CONECT      CBE    3 CAY  NAR  SAV
CONECT      NAR    2 CBE  CBC
CONECT      SAV    2 CBE  CBD
CONECT      CBD    3 SAV  CAM  CBC
CONECT      CAM    4 CBD  CAL  H16  H17
CONECT      CAL    4 CAM  CAA  H18  H19
CONECT      CAA    4 CAL  H20  H21  H22
CONECT      CBC    3 NAR  CBD  CAO
CONECT      CAO    4 CBC  SAU  H23  H24
CONECT      SAU    2 CAO  C2
CONECT      C2     3 SAU  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H25  H26
CONECT      C5     3 C6   C4   H27
CONECT      C4     3 N3   C5   NAF
CONECT      NAF    3 C4   H28  H29
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 OAG
CONECT      H8     1 CAN
CONECT      H9     1 CAN
CONECT      H10    1 CAK
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAB
CONECT      H14    1 CAI
CONECT      H15    1 CAH
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 NAE
CONECT      H26    1 NAE
CONECT      H27    1 C5
CONECT      H28    1 NAF
CONECT      H29    1 NAF
END   
HET    1UX             61
HETNAM     1UX 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5
HETNAM   2 1UX -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro
HETNAM   3 1UX pan-2-ol
FORMUL      1UX    C22 H29 N5 O3 S2

RESIDUE   1UZ     28
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  OAA  CAK
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  H2
CONECT      CAI    3 CAJ  CAH  H3
CONECT      CAH    3 CAI  CAG  H4
CONECT      CAG    3 CAH  CAF  H5
CONECT      CAF    3 CAK  CAG  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    3 CAC  OAE  CAL
CONECT      CAL    3 CAD  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H6
CONECT      CAN    3 CAM  CAO  H7
CONECT      CAO    3 CAN  CAR  CAP
CONECT      CAR    2 CAO  NAS
CONECT      NAS    1 CAR
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAL  CAP  H9
CONECT      H1     1 CAC
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
END   
HET    1UZ             28
HETNAM     1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile
FORMUL      1UZ    C16 H9 N1 O2

RESIDUE   1V0     29
CONECT      CAC    3 CAE  CAA  H1
CONECT      CAE    3 CAC  OAL  CAF
CONECT      OAL    1 CAE
CONECT      CAF    3 CAE  CAQ  CAG
CONECT      CAQ    3 CAF  CAS  H2
CONECT      CAS    3 CAQ  CAT  H3
CONECT      CAT    3 CAS  CAR  H4
CONECT      CAR    3 CAT  CAG  H5
CONECT      CAG    3 CAF  CAR  OAD
CONECT      OAD    2 CAG  CAA
CONECT      CAA    3 CAC  OAD  CAI
CONECT      CAI    3 CAA  CAO  CAP
CONECT      CAO    3 CAI  CAM  H6
CONECT      CAM    3 CAO  CAH  H7
CONECT      CAH    3 CAM  NAB  CAN
CONECT      NAB    3 CAH  OAK  OAJ
CONECT      OAK    1 NAB
CONECT      OAJ    1 NAB
CONECT      CAN    3 CAH  CAP  H8
CONECT      CAP    3 CAI  CAN  H9
CONECT      H1     1 CAC
CONECT      H2     1 CAQ
CONECT      H3     1 CAS
CONECT      H4     1 CAT
CONECT      H5     1 CAR
CONECT      H6     1 CAO
CONECT      H7     1 CAM
CONECT      H8     1 CAN
CONECT      H9     1 CAP
END   
HET    1V0             29
HETNAM     1V0 2-(4-nitrophenyl)-4H-chromen-4-one
FORMUL      1V0    C15 H9 N1 O4

RESIDUE   1V1     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAO  CAF
CONECT      CAO    3 CAE  CAQ  H2
CONECT      CAQ    3 CAO  CAR  H3
CONECT      CAR    3 CAQ  CAP  H4
CONECT      CAP    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAP  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAM  H6
CONECT      CAM    3 CAI  CAK  H7
CONECT      CAK    3 CAM  CL1  CAL
CONECT      CL1    1 CAK
CONECT      CAL    3 CAK  CAJ  H8
CONECT      CAJ    3 CAG  CAL  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAO
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAI
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAJ
END   
HET    1V1             27
HETNAM     1V1 2-(4-chlorophenyl)-4H-chromen-4-one
FORMUL      1V1    C15 H9 Cl1 O2

RESIDUE   1V2     56
CONECT      C13    3 C14  C12  H1
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C12  H3
CONECT      C12    3 C13  C17  C11
CONECT      C11    3 C12  N3   C10
CONECT      N3     2 C11  C9
CONECT      C10    3 C11  S1   H4
CONECT      S1     2 C10  C9
CONECT      C9     3 N3   S1   N1
CONECT      N1     3 C9   C1   H5
CONECT      C1     3 N1   C3   C2
CONECT      C3     3 C1   C5   H6
CONECT      C5     3 C3   C6   H7
CONECT      C2     3 C1   C4   H8
CONECT      C4     3 C2   C6   H9
CONECT      C6     3 C5   C4   C7
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   N2   H12  H13
CONECT      N2     3 C8   C22  C18
CONECT      C22    4 N2   C21  H15  H16
CONECT      C21    4 C22  C20  H17  H18
CONECT      C20    4 C21  O2   C19  H19
CONECT      O2     2 C20  H20
CONECT      C19    4 C20  C18  H21  H22
CONECT      C18    4 N2   C19  C23  H23
CONECT      C23    4 C18  O1   H24  H25
CONECT      O1     2 C23  H26
CONECT      H1     1 C13
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C10
CONECT      H5     1 N1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C20
CONECT      H20    1 O2
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C18
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 O1
END   
HET    1V2             56
HETNAM     1V2 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-
HETNAM   2 1V2 yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
FORMUL      1V2    C23 H25 Cl2 N3 O2 S1

RESIDUE   1V3     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAI  CAC
CONECT      OAI    1 CAD
CONECT      CAC    3 CAD  CAG  CAF
CONECT      CAG    3 CAC  CAK  H2
CONECT      CAK    3 CAG  CL1  CAL
CONECT      CL1    1 CAK
CONECT      CAL    3 CAK  CAJ  H3
CONECT      CAJ    3 CAL  CAF  H4
CONECT      CAF    3 CAC  CAJ  OAE
CONECT      OAE    2 CAF  CAA
CONECT      CAA    3 CAB  OAE  CAH
CONECT      CAH    3 CAA  CAN  CAO
CONECT      CAN    3 CAH  CAP  H5
CONECT      CAP    3 CAN  CAR  H6
CONECT      CAR    3 CAP  CAQ  H7
CONECT      CAQ    3 CAR  CAO  H8
CONECT      CAO    3 CAH  CAQ  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAG
CONECT      H3     1 CAL
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAR
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
END   
HET    1V3             27
HETNAM     1V3 6-chloro-2-phenyl-4H-chromen-4-one
FORMUL      1V3    C15 H9 Cl1 O2

RESIDUE   1V4     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAI  CAC
CONECT      OAI    1 CAD
CONECT      CAC    3 CAD  CAG  CAF
CONECT      CAG    3 CAC  CAK  H2
CONECT      CAK    3 CAG  F1   CAL
CONECT      F1     1 CAK
CONECT      CAL    3 CAK  CAJ  H3
CONECT      CAJ    3 CAL  CAF  H4
CONECT      CAF    3 CAC  CAJ  OAE
CONECT      OAE    2 CAF  CAA
CONECT      CAA    3 CAB  OAE  CAH
CONECT      CAH    3 CAA  CAN  CAO
CONECT      CAN    3 CAH  CAP  H5
CONECT      CAP    3 CAN  CAR  H6
CONECT      CAR    3 CAP  CAQ  H7
CONECT      CAQ    3 CAR  CAO  H8
CONECT      CAO    3 CAH  CAQ  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAG
CONECT      H3     1 CAL
CONECT      H4     1 CAJ
CONECT      H5     1 CAN
CONECT      H6     1 CAP
CONECT      H7     1 CAR
CONECT      H8     1 CAQ
CONECT      H9     1 CAO
END   
HET    1V4             27
HETNAM     1V4 6-fluoro-2-phenyl-4H-chromen-4-one
FORMUL      1V4    C15 H9 F1 O2

RESIDUE   1V5     60
CONECT      F60    1 C53
CONECT      C53    3 F60  C52  C54
CONECT      C52    3 C53  C51  H57
CONECT      C51    3 C52  C50  H56
CONECT      C54    3 C53  C55  H58
CONECT      C55    3 C54  C50  H59
CONECT      C50    3 C51  C55  C16
CONECT      C16    4 C50  C47  C31  N48
CONECT      C47    4 C16  C31  H12  H15
CONECT      C31    4 C16  C47  H9   H1
CONECT      N48    3 C16  C27  H49
CONECT      C27    3 N48  O30  C39
CONECT      O30    1 C27
CONECT      C39    3 C27  C45  C40
CONECT      C45    3 C39  C37  H38
CONECT      C37    3 C45  C33  H23
CONECT      C40    3 C39  C32  H24
CONECT      C32    3 C40  N41  C33
CONECT      N41    3 C32  C44  C18
CONECT      C44    3 N41  N28  C43
CONECT      N28    2 C44  C46
CONECT      C46    3 N28  C18  H25
CONECT      C18    3 N41  C46  H22
CONECT      C43    3 C44  N42  N34
CONECT      N42    2 C43  C33
CONECT      C33    3 C37  C32  N42
CONECT      N34    3 C43  C26  H14
CONECT      C26    4 N34  C35  C21  H10
CONECT      C35    4 C26  C19  H8   H13
CONECT      C19    4 C35  C20  H29  H7
CONECT      C21    4 C26  C36  H2   H5
CONECT      C36    4 C21  C20  H3   H6
CONECT      C20    4 C19  C36  O17  H4
CONECT      O17    2 C20  H11
CONECT      H57    1 C52
CONECT      H56    1 C51
CONECT      H58    1 C54
CONECT      H59    1 C55
CONECT      H12    1 C47
CONECT      H15    1 C47
CONECT      H9     1 C31
CONECT      H1     1 C31
CONECT      H49    1 N48
CONECT      H38    1 C45
CONECT      H23    1 C37
CONECT      H24    1 C40
CONECT      H25    1 C46
CONECT      H22    1 C18
CONECT      H14    1 N34
CONECT      H10    1 C26
CONECT      H8     1 C35
CONECT      H13    1 C35
CONECT      H29    1 C19
CONECT      H7     1 C19
CONECT      H2     1 C21
CONECT      H5     1 C21
CONECT      H3     1 C36
CONECT      H6     1 C36
CONECT      H4     1 C20
CONECT      H11    1 O17
END   
HET    1V5             60
HETNAM     1V5 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycy
HETNAM   2 1V5 clohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
FORMUL      1V5    C26 H26 F1 N5 O2

RESIDUE   1V8     30
CONECT      CAI    3 CAH  CAG  H1
CONECT      CAH    3 CAI  OAK  CAJ
CONECT      OAK    2 CAH  CAM
CONECT      CAM    4 OAK  OAL  H2   H3
CONECT      OAL    2 CAM  CAJ
CONECT      CAJ    3 CAH  OAL  CAP
CONECT      CAP    3 CAJ  CAO  H4
CONECT      CAO    3 CAP  CAG  H5
CONECT      CAG    3 CAI  CAO  CAA
CONECT      CAA    3 CAG  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAR  CAE
CONECT      CAR    3 CAF  CAT  H6
CONECT      CAT    3 CAR  CAS  H7
CONECT      CAS    3 CAT  CAQ  H8
CONECT      CAQ    3 CAS  CAE  H9
CONECT      CAE    3 CAF  CAQ  CAD
CONECT      CAD    3 CAE  OAN  CAB
CONECT      OAN    1 CAD
CONECT      CAB    3 CAA  CAD  H10
CONECT      H1     1 CAI
CONECT      H2     1 CAM
CONECT      H3     1 CAM
CONECT      H4     1 CAP
CONECT      H5     1 CAO
CONECT      H6     1 CAR
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 CAQ
CONECT      H10    1 CAB
END   
HET    1V8             30
HETNAM     1V8 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one
FORMUL      1V8    C16 H10 O4

RESIDUE   1VF     46
CONECT      CAD    4 CAC  NAE  H1   H2
CONECT      CAC    4 CAD  NAB  H3   H4
CONECT      NAB    3 CAC  CAA  CAG
CONECT      CAA    4 NAB  H6   H7   H8
CONECT      CAG    4 NAB  CAF  H9   H10
CONECT      CAF    4 CAG  NAE  H11  H12
CONECT      NAE    3 CAD  CAF  CAH
CONECT      CAH    3 NAE  OAI  CAJ
CONECT      OAI    1 CAH
CONECT      CAJ    3 CAH  CAO  CAK
CONECT      CAO    3 CAJ  CAN  H13
CONECT      CAN    3 CAO  CAM  H14
CONECT      CAK    3 CAJ  CAL  H15
CONECT      CAL    3 CAK  CAM  H16
CONECT      CAM    3 CAN  CAL  CAP
CONECT      CAP    3 CAM  OAZ  CAQ
CONECT      OAZ    2 CAP  CAY
CONECT      CAY    3 OAZ  CAX  CAT
CONECT      CAX    3 CAY  CAW  H17
CONECT      CAW    3 CAX  CAV  H18
CONECT      CAV    3 CAW  CAU  H19
CONECT      CAU    3 CAV  CAT  H20
CONECT      CAT    3 CAY  CAU  CAR
CONECT      CAR    3 CAT  OAS  CAQ
CONECT      OAS    1 CAR
CONECT      CAQ    3 CAP  CAR  H21
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAO
CONECT      H14    1 CAN
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAX
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAU
CONECT      H21    1 CAQ
END   
HET    1VF             46
HETNAM     1VF 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chrom
HETNAM   2 1VF en-4-one
FORMUL      1VF    C21 H20 N2 O3

RESIDUE   1VG     32
CONECT      CAC    3 CAB  CAD  H1
CONECT      CAB    3 CAC  OAA  CAK
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  H3
CONECT      CAI    3 CAJ  CAH  H4
CONECT      CAH    3 CAI  CAG  H5
CONECT      CAG    3 CAH  CAF  H6
CONECT      CAF    3 CAK  CAG  OAE
CONECT      OAE    2 CAF  CAD
CONECT      CAD    3 CAC  OAE  CAL
CONECT      CAL    3 CAD  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  H8
CONECT      CAP    3 CAQ  CAO  H9
CONECT      CAM    3 CAL  CAN  H10
CONECT      CAN    3 CAM  CAO  H11
CONECT      CAO    3 CAP  CAN  CAR
CONECT      CAR    3 CAO  NAV  NAS
CONECT      NAV    3 CAR  NAU  H12
CONECT      NAU    2 NAV  NAT
CONECT      NAT    2 NAU  NAS
CONECT      NAS    2 CAR  NAT
CONECT      H1     1 CAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H8     1 CAQ
CONECT      H9     1 CAP
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 NAV
END   
HET    1VG             32
HETNAM     1VG 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
FORMUL      1VG    C16 H10 N4 O2

RESIDUE   1VP     51
CONECT      C5     3 C4   O    N
CONECT      C4     4 C5   C3   H19  H20
CONECT      C3     3 C4   C16  C2
CONECT      C16    3 C3   C17  H23
CONECT      C17    3 C16  C    H24
CONECT      C      3 C17  C1   H25
CONECT      C1     3 C    C2   H22
CONECT      C2     3 C3   C1   H21
CONECT      O      1 C5
CONECT      N      3 C5   C6   H18
CONECT      C6     4 N    C7   H16  H17
CONECT      C7     3 C6   O1   N1
CONECT      O1     1 C7
CONECT      O2     1 C13
CONECT      C13    3 O2   C14  N2
CONECT      C14    4 C13  H12  H13  H14
CONECT      N2     3 C13  C12  H11
CONECT      C12    4 N2   C11  H9   H10
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  C9   H5   H6
CONECT      C9     4 C10  C8   H3   H4
CONECT      C8     4 C9   N1   C15  H2
CONECT      N1     3 C7   C8   H15
CONECT      C15    3 C8   O3   O4
CONECT      O3     1 C15
CONECT      O4     2 C15  H1
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C
CONECT      H22    1 C1
CONECT      H21    1 C2
CONECT      H18    1 N
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H11    1 N2
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H2     1 C8
CONECT      H15    1 N1
CONECT      H1     1 O4
END   
HET    1VP             51
HETNAM     1VP N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine
FORMUL      1VP    C18 H25 N3 O5

RESIDUE   1VR     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   H    H1
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   H3   H4   H5
CONECT      CD1    4 CG   H6   H7   H8
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HG     1 CG
CONECT      H3     1 CD2
CONECT      H4     1 CD2
CONECT      H5     1 CD2
CONECT      H6     1 CD1
CONECT      H7     1 CD1
CONECT      H8     1 CD1
CONECT      HXT    1 OXT
END   
HET    1VR             22
HETSYN     1VR beta-3-homovaline
HETNAM     1VR (3R)-3-amino-4-methylpentanoic acid
FORMUL      1VR    C6 H13 N1 O2

RESIDUE   1VU     92
CONECT      O14    1 P2
CONECT      P2     4 O14  O15  O16  O13
CONECT      O15    2 P2   H1
CONECT      O16    2 P2   H2
CONECT      O13    2 P2   C23
CONECT      C23    4 O13  C22  C15  H3
CONECT      C22    4 C23  O12  C16  H4
CONECT      O12    2 C22  H5
CONECT      C16    4 C22  N2   O11  H6
CONECT      N2     3 C16  C21  C17
CONECT      C21    3 N2   N6   C18
CONECT      N6     2 C21  C20
CONECT      C20    3 N6   N5   H7
CONECT      N5     2 C20  C19
CONECT      C19    3 N5   N4   C18
CONECT      N4     3 C19  H8   H9
CONECT      C18    3 C21  C19  N3
CONECT      N3     2 C18  C17
CONECT      C17    3 N2   N3   H10
CONECT      O11    2 C16  C15
CONECT      C15    4 C23  O11  C14  H11
CONECT      C14    4 C15  O10  H12  H13
CONECT      O10    2 C14  P1
CONECT      P1     4 O10  O8   O9   O7
CONECT      O8     2 P1   H14
CONECT      O9     1 P1
CONECT      O7     2 P1   P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     1 P
CONECT      O6     2 P    H15
CONECT      O4     2 P    C13
CONECT      C13    4 O4   C10  H16  H17
CONECT      C10    4 C13  C11  C12  C9
CONECT      C11    4 C10  H18  H19  H20
CONECT      C12    4 C10  H21  H22  H23
CONECT      C9     4 C10  O3   C8   H24
CONECT      O3     2 C9   H25
CONECT      C8     3 C9   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C7   H26
CONECT      C7     4 N1   C6   H27  H28
CONECT      C6     4 C7   C5   H29  H30
CONECT      C5     3 C6   O1   N
CONECT      O1     1 C5
CONECT      N      3 C5   C4   H31
CONECT      C4     4 N    C3   H32  H33
CONECT      C3     4 C4   S    H34  H35
CONECT      S      2 C3   C2
CONECT      C2     3 S    O    C1
CONECT      O      1 C2
CONECT      C1     4 C2   C    H36  H37
CONECT      C      4 C1   H38  H39  H40
CONECT      H1     1 O15
CONECT      H2     1 O16
CONECT      H3     1 C23
CONECT      H4     1 C22
CONECT      H5     1 O12
CONECT      H6     1 C16
CONECT      H7     1 C20
CONECT      H8     1 N4
CONECT      H9     1 N4
CONECT      H10    1 C17
CONECT      H11    1 C15
CONECT      H12    1 C14
CONECT      H13    1 C14
xxCONECT      H14    1 O8
xxCONECT      H15    1 O6
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C9
CONECT      H25    1 O3
CONECT      H26    1 N1
CONECT      H27    1 C7
CONECT      H28    1 C7
CONECT      H29    1 C6
CONECT      H30    1 C6
CONECT      H31    1 N
CONECT      H32    1 C4
CONECT      H33    1 C4
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C
CONECT      H39    1 C
CONECT      H40    1 C
END   
HET    1VU             92
HETNAM     1VU propionyl Coenzyme A
FORMUL      1VU    C24 H40 N7 O17 P3 S1

RESIDUE   1VY     39
CONECT      O7     2 C7   H17
CONECT      C7     3 O7   C6   N8
CONECT      C6     3 C7   C9   N5
CONECT      C9     4 C6   H1   H2   H3
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H5
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     3 C7   C8A  C1'
CONECT      C1'    4 N8   C2'  H6   H7
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      O2'    2 C2'  H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 C3'  O4'  C5'  H12
CONECT      O4'    2 C4'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  H16
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H5     1 N3
CONECT      H6     1 C1'
CONECT      H7     1 C1'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 O4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 O5'
CONECT      H17    1 O7
END   
HET    1VY             39
HETNAM     1VY 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropter
HETNAM   2 1VY idin-8(2H)-yl)-D-ribitol
FORMUL      1VY    C12 H16 N4 O7

RESIDUE   1VZ     57
CONECT      CAN    4 CAG  NAX  H1   H2
CONECT      CAG    4 CAN  CAH  H3   H4
CONECT      CAH    4 CAG  CAO  H5   H6
CONECT      CAO    4 CAH  NAX  H7   H8
CONECT      NAX    3 CAN  CAO  CAU
CONECT      CAU    4 NAX  CAK  CAJ  H10
CONECT      CAK    4 CAU  CAR  H11  H12
CONECT      CAR    4 CAK  NAW  H13  H14
CONECT      CAJ    4 CAU  CAQ  H15  H16
CONECT      CAQ    4 CAJ  NAW  H17  H18
CONECT      NAW    3 CAR  CAQ  CAT
CONECT      CAT    3 NAW  CAD  CAC
CONECT      CAD    3 CAT  CAB  H19
CONECT      CAB    3 CAD  CAS  H20
CONECT      CAC    3 CAT  CAA  H21
CONECT      CAA    3 CAC  CAS  H22
CONECT      CAS    3 CAB  CAA  CAI
CONECT      CAI    4 CAS  CAP  H23  H24
CONECT      CAP    4 CAI  NAV  H25  H26
CONECT      NAV    3 CAP  CAL  CAM
CONECT      CAL    4 NAV  CAE  H28  H29
CONECT      CAE    4 CAL  CAF  H30  H31
CONECT      CAF    4 CAE  CAM  H32  H33
CONECT      CAM    4 NAV  CAF  H34  H35
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAG
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAH
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAU
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAR
CONECT      H14    1 CAR
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAD
CONECT      H20    1 CAB
CONECT      H21    1 CAC
CONECT      H22    1 CAA
CONECT      H23    1 CAI
CONECT      H24    1 CAI
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H28    1 CAL
CONECT      H29    1 CAL
CONECT      H30    1 CAE
CONECT      H31    1 CAE
CONECT      H32    1 CAF
CONECT      H33    1 CAF
CONECT      H34    1 CAM
CONECT      H35    1 CAM
END   
HET    1VZ             57
HETNAM     1VZ 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phen
HETNAM   2 1VZ yl}piperidine
FORMUL      1VZ    C21 H33 N3

RESIDUE   1W0     38
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H2
CONECT      C7     4 C5   C8   C12  N15
CONECT      C8     4 C7   C9   H3   H4
CONECT      C17    3 C22  C3   C18
CONECT      C20    3 N19  N21  H5
CONECT      C22    3 C17  N21  H6
CONECT      C1     3 C6   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C4   C17  C2
CONECT      C9     4 C8   O10  H9   H10
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11  H12
CONECT      C12    4 C7   C11  O13  H13
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C7   C14
CONECT      N16    3 C14  H14  H15
CONECT      C18    3 C17  N19  H16
CONECT      N19    2 C20  C18
CONECT      N21    2 C20  C22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C20
CONECT      H6     1 C22
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 N16
CONECT      H15    1 N16
CONECT      H16    1 C18
END   
HET    1W0             38
HETNAM     1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetra
HETNAM   2 1W0 hydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
FORMUL      1W0    C16 H16 N4 O2

RESIDUE   1W1     41
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H1
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    4 C17  C9   C11  N15
CONECT      C17    3 C10  C22  C18
CONECT      C20    3 C21  C19  F24
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  F23
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C1   C3   H6
CONECT      C3     3 C4   C2   C25
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   C12
CONECT      C9     4 C8   C10  H7   H8
CONECT      C11    4 C10  C12  O13  H9
CONECT      C12    4 N7   C11  H10  H11
CONECT      O13    2 C11  C14
CONECT      C14    3 O13  N15  N16
CONECT      N15    2 C10  C14
CONECT      N16    3 C14  H12  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      F23    1 C22
CONECT      F24    1 C20
CONECT      C25    2 C3   N26
CONECT      N26    1 C25
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C21
CONECT      H5     1 C1
CONECT      H6     1 C2
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1W1             41
HETNAM     1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-
HETNAM   2 1W1 tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-
HETNAM   3 1W1 3-carbonitrile
FORMUL      1W1    C18 H15 F2 N5 O1

RESIDUE   1W2     41
CONECT      C4     3 C3   N5   N7
CONECT      C6     3 C1   N5   H1
CONECT      C8     4 N7   C9   H2   H3
CONECT      C10    4 C9   C11  O15  H4
CONECT      C17    3 C22  C11  C18
CONECT      C20    3 C21  C19  F24
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C17  C21  F23
CONECT      C1     3 C6   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      C3     3 C4   C2   C25
CONECT      N5     2 C4   C6
CONECT      N7     3 C4   C8   C12
CONECT      C9     4 C8   C10  H8   H9
CONECT      C11    4 C10  C17  C12  N13
CONECT      C12    4 N7   C11  H10  H11
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  O15  N16
CONECT      O15    2 C10  C14
CONECT      N16    3 C14  H12  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C20  C18  H15
CONECT      F23    1 C22
CONECT      F24    1 C20
CONECT      C25    2 C3   N26
CONECT      N26    1 C25
CONECT      H1     1 C6
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C21
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N16
CONECT      H13    1 N16
CONECT      H14    1 C18
CONECT      H15    1 C19
END   
HET    1W2             41
HETNAM     1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-
HETNAM   2 1W2 tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-
HETNAM   3 1W2 3-carbonitrile
FORMUL      1W2    C18 H15 F2 N5 O1

RESIDUE   1W3     42
CONECT      CAC    4 CAR  H1   H2   H3
CONECT      CAR    3 CAC  CAX  CAU
CONECT      CAX    3 CAR  CAJ  CAW
CONECT      CAJ    3 CAX  CAI  H4
CONECT      CAI    3 CAJ  CAQ  H5
CONECT      CAQ    3 CAI  OAE  CAM
CONECT      OAE    2 CAQ  H6
CONECT      CAM    3 CAQ  CAW  H7
CONECT      CAW    3 CAX  CAM  OAN
CONECT      OAN    2 CAW  CAV
CONECT      CAV    3 OAN  OAD  CAU
CONECT      OAD    1 CAV
CONECT      CAU    3 CAR  CAV  CAH
CONECT      CAH    3 CAU  CAG  H8
CONECT      CAG    3 CAH  CAS  H9
CONECT      CAS    3 CAG  CAK  CAL
CONECT      CAK    3 CAS  CAO  H10
CONECT      CAO    3 CAK  CAA  CAT
CONECT      CAA    4 CAO  H11  H12  H13
CONECT      CAT    3 CAO  OAF  CAP
CONECT      OAF    2 CAT  H14
CONECT      CAP    3 CAT  CAB  CAL
CONECT      CAB    4 CAP  H15  H16  H17
CONECT      CAL    3 CAS  CAP  H18
CONECT      H1     1 CAC
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 OAE
CONECT      H7     1 CAM
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 OAF
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAL
END   
HET    1W3             42
HETSYN     1W3 (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl
HETSYN   2 1W3 -2H-chromen-2-one
HETNAM     1W3 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)etheny
HETNAM   2 1W3 l]-4-methyl-2H-chromen-2-one
FORMUL      1W3    C20 H18 O4

RESIDUE   1W4     54
CONECT      C1     3 O2   C3   S1
CONECT      O2     1 C1
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H1
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C3   C7   H3
CONECT      N9     3 C5   C10  C11
CONECT      C10    4 N9   H4   H5   H6
CONECT      C11    4 N9   H7   H8   H9
CONECT      C12    3 C7   C13  H10
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  O28
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C14  C18  H13
CONECT      C26    4 C16  H14  H15  H16
CONECT      C27    4 C18  H17  H18  H19
CONECT      O28    2 C17  H20
CONECT      S1     2 C1   C2
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C15
CONECT      H13    1 C19
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 O28
CONECT      C2     3 S1   C9   C23
CONECT      C9     3 C2   C20  H21
CONECT      C20    3 C9   C21  H22
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C2   C22  H24
CONECT      F1     1 C21
CONECT      H21    1 C9
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C23
END   
HET    1W4             54
HETNAM     1W4 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydrox
HETNAM   2 1W4 y-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
FORMUL      1W4    C25 H24 F1 N1 O2 S1

RESIDUE   1W6     38
CONECT      O12    1 C12
CONECT      C12    3 O12  C26  N13
CONECT      C26    3 C12  S27  N30
CONECT      S27    2 C26  C28
CONECT      C28    3 S27  C34  C29
CONECT      C34    3 C28  C33  H1
CONECT      C33    3 C34  C32  H2
CONECT      C32    3 C33  C31  H3
CONECT      C31    3 C32  C29  H4
CONECT      C29    3 C28  C31  N30
CONECT      N30    2 C26  C29
CONECT      N13    3 C12  C14  H5
CONECT      C14    3 N13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H6
CONECT      C17    3 C16  C18  H7
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  O19  N20
CONECT      O19    1 C19
CONECT      N20    3 C19  C21  H8
CONECT      C21    3 N20  O22  O21
CONECT      O22    1 C21
CONECT      O21    2 C21  C37
CONECT      C37    4 O21  C38  H9   H10
CONECT      C38    4 C37  H11  H12  H13
CONECT      H1     1 C34
CONECT      H2     1 C33
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 N13
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 N20
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H13    1 C38
END   
HET    1W6             38
HETNAM     1W6 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophe
HETNAM   2 1W6 n-3-yl}carbonyl)carbamate
FORMUL      1W6    C16 H13 N3 O4 S2

RESIDUE   1W7     44
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C7     3 C2   C5   H3
CONECT      C8     4 N2   H4   H5   H6
CONECT      C9     4 C2   C12  H7   H8
CONECT      C10    3 C11  C18  H9
CONECT      C11    3 C10  C19  C20
CONECT      C12    4 C9   C13  H10  H11
CONECT      C13    3 C12  N2   O2
CONECT      C15    4 C16  S1   H12  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H14
CONECT      C18    3 C10  C16  H15
CONECT      C19    3 C11  C17  H16
CONECT      N1     3 C5   S1   H17
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      C20    4 C11  H18  H19  H20
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N1
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
END   
HET    1W7             44
HETNAM     1W7 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4
HETNAM   2 1W7 -methylphenyl)methanesulfonamide
FORMUL      1W7    C18 H20 N2 O3 S1

RESIDUE   1W8     60
CONECT      N      2 O    C2
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      O      2 N    C1
CONECT      C1     4 C    O   H11C H12C
CONECT      N1     2 C3   S
CONECT      O1     1 C5
CONECT      S1     2 C7   C11
CONECT      C2     3 N    C3   C5
CONECT      N2     2 C3   C4
CONECT      O2     1 C8
CONECT      S2     2 C10  C12
CONECT      C3     3 N1   C2   N2
CONECT      N3     3 C4  H31N H32N
CONECT      O3     1 C21
CONECT      S3     2 C12  C14
CONECT      C4     3 N2   N3   S
CONECT      N4     3 C5   C6   H4
CONECT      O4     2 C21  HA
CONECT      C5     3 O1   C2   N4
CONECT      N5     3 C7   C8   C9
CONECT      C6     4 N4   C7   C8   H6
CONECT      N6     2 C12  C13
CONECT      C7     4 S1   N5   C6   H7
CONECT      N7     3 C17  C18  C20
CONECT      C8     3 O2   N5   C6
CONECT      C9     3 N5   C10  C21
CONECT      C10    3 S2   C9   C11
CONECT      C11    4 S1   C10 H111 H112
CONECT      C12    3 S2   S3   N6
CONECT      C13    3 N6   C14  C15
CONECT      C14    3 S3   C13  H14
CONECT      C15    3 C13  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N7   C16  H17
CONECT      C18    3 N7   C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    4 N7  H201 H202 H203
CONECT      C21    3 O3   O4   C9
CONECT      S      2 N1   C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      HA     1 O4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
END   
HET    1W8             60
HETNAM     1W8 Ceftaroline
FORMUL      1W8    C22 H21 N8 O5 S4 1+

RESIDUE   1WE     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      4 CA   H5   H6   H7
CONECT      CB     4 CA   CG   H8   H9
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H10
CONECT      CD2    3 CG   CE2  H11
CONECT      CE1    3 CD1  CZ   H12
CONECT      CE2    3 CD2  CZ   H13
CONECT      CZ     3 CE1  CE2  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H7     1 C
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CE1
CONECT      H13    1 CE2
CONECT      H14    1 CZ
END   
HET    1WE             23
HETSYN     1WE Dextroamphetamine, D-amphetamine, Dexamphetamine, Dexed
HETSYN   2 1WE rine, Dextrostat
HETNAM     1WE (2S)-1-phenylpropan-2-amine
FORMUL      1WE    C9 H13 N1

RESIDUE   1WF     27
CONECT      C      4 CA   H1   H2   H3
CONECT      OH     2 CZ   H4
CONECT      CZ     3 OH   CE1  CE2
CONECT      CE1    3 CZ   CD1  H5
CONECT      CD1    3 CE1  CG   H6
CONECT      CE2    3 CZ   CD2  H7
CONECT      CD2    3 CE2  CG   H8
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   H9   H10
CONECT      CA     4 C    CB   N    H11
CONECT      N      3 CA   C10  H12
CONECT      C10    4 N    H14  H15  H16
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 OH
CONECT      H5     1 CE1
CONECT      H6     1 CD1
CONECT      H7     1 CE2
CONECT      H8     1 CD2
CONECT      H9     1 CB
CONECT      H10    1 CB
CONECT      H11    1 CA
CONECT      H12    1 N
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
END   
HET    1WF             27
HETSYN     1WF 4-Hydroxymethamphetamine
HETNAM     1WF 4-[(2S)-2-(methylamino)propyl]phenol
FORMUL      1WF    C10 H15 N1 O1

RESIDUE   1WG     14
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C10
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  O09  C10
CONECT      O09    2 C08  H3
CONECT      C10    3 C02  C08  H4
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 O09
CONECT      H4     1 C10
END   
HET    1WG             14
HETSYN     1WG 2,5-dihydroxybenzoquinone
HETNAM     1WG 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
FORMUL      1WG    C6 H4 O4

RESIDUE   1WH     44
CONECT      C      3 C7A  N2   O2
CONECT      C7A    3 C    C2   C3A
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C3   H4   H5
CONECT      C2     3 C7A  C3   C14
CONECT      C3     3 C1   C2   C5
CONECT      C4     4 C5   H6   H7   H8
CONECT      C5     3 C3   C4   N1
CONECT      N1     2 C5   C3A
CONECT      C3A    3 C7A  N1   C6
CONECT      C6     4 C3A  N2   H9   H10
CONECT      N2     3 C    C6   C7
CONECT      C7     4 N2   C8   H11  H12
CONECT      C8     4 C7   O1   H13  H14
CONECT      O1     2 C8   C10
CONECT      C10    4 O1   H15  H16  H17
CONECT      C14    3 C2   C15  C19
CONECT      C15    3 C14  CL   C16
CONECT      CL     1 C15
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H19
CONECT      C19    3 C14  C18  H20
CONECT      O2     1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C16
CONECT      H19    1 C18
CONECT      H20    1 C19
END   
HET    1WH             44
HETNAM     1WH 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy
HETNAM   2 1WH l)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
FORMUL      1WH    C18 H19 Cl2 N3 O2

RESIDUE   1WL     50
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H1
CONECT      O04    2 N03  H2
CONECT      C05    4 C02  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  C27  H15  H16
CONECT      C27    3 C26  N28  C31
CONECT      N28    3 C27  C29  H17
CONECT      C29    3 N28  N30  H18
CONECT      N30    2 C29  C31
CONECT      C31    3 C27  N30  H20
CONECT      H1     1 N03
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 N28
CONECT      H18    1 C29
CONECT      H20    1 C31
END   
HET    1WL             50
HETNAM     1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}
HETNAM   2 1WL -N-hydroxy-L-histidinamide
FORMUL      1WL    C23 H19 N5 O3

RESIDUE   1WM     55
CONECT      O01    2 N02  H1
CONECT      N02    3 O01  C03  H2
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  O27  C29  H15
CONECT      O27    2 C26  H16
CONECT      C29    3 C26  C30  C35
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32  H19
CONECT      C34    3 C32  C35  H20
CONECT      C35    3 C29  C34  H21
CONECT      H1     1 O01
CONECT      H2     1 N02
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 O27
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 O33
CONECT      H20    1 C34
CONECT      H21    1 C35
END   
HET    1WM             55
HETNAM     1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]
HETNAM   2 1WM benzoyl}-N,beta-dihydroxy-L-tyrosinamide
FORMUL      1WM    C26 H21 N3 O5

RESIDUE   1WN     58
CONECT      O01    2 N02  H1
CONECT      N02    3 O01  C03  H2
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  C26  H3
CONECT      N06    3 C05  C07  H4
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  H8
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  H9   H10
CONECT      C22    3 C20  C23  H11
CONECT      C23    3 C17  C22  H12
CONECT      C24    3 C12  C25  H13
CONECT      C25    3 C09  C24  H14
CONECT      C26    4 C05  O27  C28  C29
CONECT      O27    2 C26  H15
CONECT      C28    4 C26  H16  H17  H18
CONECT      C29    3 C26  C30  C35
CONECT      C30    3 C29  C31  H19
CONECT      C31    3 C30  C32  H20
CONECT      C32    3 C31  O33  C34
CONECT      O33    2 C32  H21
CONECT      C34    3 C32  C35  H22
CONECT      C35    3 C29  C34  H23
CONECT      H1     1 O01
CONECT      H2     1 N02
CONECT      H3     1 C05
CONECT      H4     1 N06
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 N21
CONECT      H10    1 N21
CONECT      H11    1 C22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 O27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C30
CONECT      H20    1 C31
CONECT      H21    1 O33
CONECT      H22    1 C34
CONECT      H23    1 C35
END   
HET    1WN             58
HETNAM     1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]
HETNAM   2 1WN benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide
FORMUL      1WN    C27 H23 N3 O5

RESIDUE   1WP     41
CONECT      C1     4 C2   C6   N7   C10
CONECT      C2     4 C1   C3   O9   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C1   C5   H8   H9
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   O9   N17
CONECT      O9     2 C2   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H14
CONECT      C16    3 C14  C18  C22
CONECT      N17    3 C8   H15  H10
CONECT      C18    3 C16  N19  H16
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H17
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C16  C21  H18
CONECT      CL1    1 C21
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 N17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C22
CONECT      H10    1 N17
END   
HET    1WP             41
HETNAM     1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,
HETNAM   2 1WP 7,7a-hexahydro-1,3-benzoxazol-2-amine
FORMUL      1WP    C18 H18 Cl1 N3 O1

RESIDUE   1WQ     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O4   C26  H4
CONECT      O4     2 C2   C5
CONECT      C5     3 O4   C6   C24
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   C23
CONECT      C9     4 C8   N10  H7   H8
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N10  C12  H10  H11
CONECT      C12    4 C11  C13  H12  H13
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 N10  C14  H15  H16
CONECT      C16    3 C13  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  CL   C21
CONECT      CL     1 C19
CONECT      C21    3 C19  C22  H19
CONECT      C22    3 C16  C21  H20
CONECT      C23    3 C8   C24  H21
CONECT      C24    3 C5   C23  N25
CONECT      N25    3 C24  C26  H22
CONECT      C26    3 C2   N25  O27
CONECT      O27    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 N25
END   
HET    1WQ             47
HETNAM     1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl
HETNAM   2 1WQ ]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
FORMUL      1WQ    C21 H21 Cl1 N2 O2

RESIDUE   1WS     47
CONECT      O23    1 C21
CONECT      C21    3 O23  N22  C8
CONECT      N22    3 C21  C24  H22
CONECT      C24    4 N22  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26 H271 H272
CONECT      C8     3 C21  C7   N9
CONECT      C7     3 C8   C4   C6
CONECT      C4     4 C7   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C6   H10
CONECT      C6     3 C7   N10  C1
CONECT      C1     3 C6   C11  C2
CONECT      C11    3 C1   N12  N13
CONECT      N12    3 C11  N5   H12
CONECT      N5     2 N12  C2
CONECT      C2     3 C3   C1   N5
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  F20  C17
CONECT      F20    1 C18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    1WS             47
HETNAM     1WS N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tet
HETNAM   2 1WS rahydropyrazolo[3,4-e]indazole-3-carboxamide
FORMUL      1WS    C18 H20 F1 N7 O1

RESIDUE   1WT     57
CONECT      N1     2 C2   C11
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C4A  H3
CONECT      C4A    3 C4   N5   C11
CONECT      N5     3 C4A  C6   C12
CONECT      C6     3 N5   C6A  O13
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H4
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   N10  H5
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  N11
CONECT      N11    3 C10  C11  C14
CONECT      C11    3 N1   C4A  N11
CONECT      C12    4 N5   H6   H7   H8
CONECT      O13    1 C6
CONECT      C14    4 N11  C15  H9   H10
CONECT      C15    4 C14  H11  H12  H13
CONECT      C16    4 C8   C17  H14  H15
CONECT      C17    4 C16  O18  H16  H17
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C25
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  N22  H19
CONECT      N22    3 C21  O23  C24
CONECT      O23    2 N22  H20
CONECT      C24    3 N22  C25  C26
CONECT      C25    3 C19  C24  C29
CONECT      C26    3 C24  C27  H21
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C25  C28  H24
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 O23
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
END   
HET    1WT             57
HETNAM     1WT 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethy
HETNAM   2 1WT l]dipyrido[3,2-[1,4]diazepin-6-one
FORMUL      1WT    C25 H24 N5 O3

RESIDUE   1WU     33
CONECT      F7     1 C3
CONECT      C3     3 F7   C5   C1
CONECT      C5     3 C3   C6   H1
CONECT      C6     3 C5   C8   C4
CONECT      C8     4 C6   N9   H2   H3
CONECT      N9     3 C8   H4   H5
CONECT      C4     3 C6   C2   H7
CONECT      C2     3 C4   C1   H8
CONECT      C1     3 C3   C2   O10
CONECT      O10    2 C1   C15
CONECT      C15    3 O10  C13  C16
CONECT      C13    3 C15  C11  H9
CONECT      C16    3 C15  C14  H10
CONECT      C14    3 C16  C12  H11
CONECT      C12    3 C14  C18  C11
CONECT      C18    4 C12  O19  H12  H6
CONECT      O19    2 C18  B17
CONECT      B17    3 O19  C11  O20
CONECT      C11    3 C13  C12  B17
CONECT      O20    2 B17  H13
CONECT      H1     1 C5
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N9
CONECT      H5     1 N9
CONECT      H7     1 C4
CONECT      H8     1 C2
CONECT      H9     1 C13
CONECT      H10    1 C16
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 O20
CONECT      H6     1 C18
END   
HET    1WU             33
HETSYN     1WU 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaboro
HETSYN   2 1WU l-1(3H)-ol
HETNAM     1WU 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(
HETNAM   2 1WU 3H)-ol
FORMUL      1WU    C14 H13 B1 F1 N1 O3

RESIDUE   1WV     53
CONECT      C10    4 C09  C11  H1   H7
CONECT      C13    4 C12  C14  H2   H9
CONECT      C17    4 O16  C18  H3   H4
CONECT      C20    4 C18  O21  H5   H6
CONECT      C07    3 C08  H8   C1
CONECT      C08    3 C07  C09  H10
CONECT      C09    4 C10  C08  H12  H13
CONECT      C11    4 C10  C12  H14  H11
CONECT      C12    4 C13  C11  H15  H19
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C17  C14
CONECT      C18    4 C17  C20  O19  H16
CONECT      O19    2 C18  H17
CONECT      O21    2 C20  H18
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H8     1 C07
CONECT      H10    1 C08
CONECT      H12    1 C09
CONECT      H13    1 C09
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 O19
CONECT      H18    1 O21
CONECT      C1     4 C07  C2   H20  H21
CONECT      C2     4 C1   C3   H22  H23
CONECT      C3     4 C2   C4   H24  H25
CONECT      C4     4 C3   C5   H26  H27
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   H30  H31  H32
CONECT      H7     1 C10
CONECT      H9     1 C13
CONECT      H11    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C6
END   
HET    1WV             53
HETNAM     1WV (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
FORMUL      1WV    C17 H32 O4

RESIDUE   1WY     50
CONECT      C2     3 N1   N4   N7
CONECT      C3     3 C5   C22  N1
CONECT      C5     3 C3   C6   CL1
CONECT      C6     3 C5   N4   H1
CONECT      C8     3 N7   C10  C9
CONECT      C11    3 C13  C9   N16
CONECT      C12    3 C10  C13  H2
CONECT      O14    2 C15  C10
CONECT      C15    4 O14  H3   H4   H5
CONECT      C17    3 C19  N16  O18
CONECT      C19    4 C17  C20  H6   H7
CONECT      C23    3 C22  N25  H8
CONECT      C24    3 C27  C22  C26
CONECT      C27    3 C24  C28  H9
CONECT      C30    3 C28  C29  H10
CONECT      CL1    1 C5
CONECT      C22    3 C3   C23  C24
CONECT      C28    3 C27  C30  H11
CONECT      C29    3 C30  C26  H12
CONECT      C26    3 C24  C29  N25
CONECT      N25    3 C23  C26  H13
CONECT      N1     2 C2   C3
CONECT      N4     2 C2   C6
CONECT      N7     3 C2   C8   H14
CONECT      C10    3 C8   C12  O14
CONECT      C13    3 C11  C12  H15
CONECT      C9     3 C8   C11  H16
CONECT      N16    3 C11  C17  H17
CONECT      O18    1 C17
CONECT      C20    4 C19  H18  H19  H20
CONECT      H1     1 C6
CONECT      H2     1 C12
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C23
CONECT      H9     1 C27
CONECT      H10    1 C30
CONECT      H11    1 C28
CONECT      H12    1 C29
CONECT      H13    1 N25
CONECT      H14    1 N7
CONECT      H15    1 C13
CONECT      H16    1 C9
CONECT      H17    1 N16
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
END   
HET    1WY             50
HETNAM     1WY N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-
HETNAM   2 1WY 4-methoxyphenyl)propanamide
FORMUL      1WY    C22 H20 Cl1 N5 O2

RESIDUE   1WZ     44
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    3 CAA  CAJ  CAT
CONECT      CAJ    3 CAP  CAR  H4
CONECT      CAT    3 CAP  OAG  CAQ
CONECT      OAG    2 CAT  H5
CONECT      CAQ    3 CAT  CAB  CAK
CONECT      CAB    4 CAQ  H6   H7   H8
CONECT      CAK    3 CAQ  CAR  H9
CONECT      CAR    3 CAJ  CAK  CAH
CONECT      CAH    3 CAR  CAI  H10
CONECT      CAI    3 CAH  CAS  H11
CONECT      CAS    3 CAI  CAM  CAL
CONECT      CAM    3 CAS  CAV  H12
CONECT      CAL    3 CAS  CAU  H13
CONECT      CAU    3 CAL  CAO  CAN
CONECT      CAO    3 CAU  OAF  OAE
CONECT      OAF    2 CAO  H14
CONECT      OAE    1 CAO
CONECT      CAN    3 CAU  CAV  H15
CONECT      CAV    3 CAM  CAN  NAW
CONECT      NAW    3 CAV  CAD  CAC
CONECT      CAD    4 NAW  H16  H17  H18
CONECT      CAC    4 NAW  H19  H20  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 OAG
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAK
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 OAF
CONECT      H15    1 CAN
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAC
CONECT      H20    1 CAC
CONECT      H21    1 CAC
END   
HET    1WZ             44
HETSYN     1WZ (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)b
HETSYN   2 1WZ enzoic acid
HETNAM     1WZ 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylpheny
HETNAM   2 1WZ l)ethenyl]benzoic acid
FORMUL      1WZ    C19 H21 N1 O3

RESIDUE   1X0     26
CONECT      C17    3 C18  O19  OXT
CONECT      C18    4 C17  N20  C24  H14
CONECT      O19    1 C17
CONECT      N20    3 C18  H15  H1
CONECT      C24    4 C18  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    3 C27  H24  C1
CONECT      H14    1 C18
CONECT      H15    1 N20
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      OXT    2 C17  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N20
CONECT      C1     3 C28  H2   H3
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    1X0             26
HETNAM     1X0 (2S)-2-aminooct-7-enoic acid
FORMUL      1X0    C8 H15 N1 O2

RESIDUE   1X1     24
CONECT      C30    3 N31  O32  OXT
CONECT      N31    3 C30  C33  C37
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H28  H29
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  C41
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 N31  C36  H32  H33
CONECT      C38    3 C34  C39  H34
CONECT      C39    3 C38  C40  H35
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C35  C40  H37
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1X1             24
HETNAM     1X1 3,4-dihydroisoquinoline-2(1H)-carboxylic acid
FORMUL      1X1    C10 H11 N1 O2

RESIDUE   1X3    103
CONECT      C21    3 O22  O23  N20
CONECT      O22    1 C21
CONECT      O23    2 C21  C42
CONECT      C42    4 O23  C46  C43  H38
CONECT      C46    4 C42  C45  H45  H46
CONECT      C45    4 C46  C44  H43  H44
CONECT      C44    4 C45  C43  H41  H42
CONECT      C43    4 C42  C44  H39  H40
CONECT      C17    3 C18  O19  N10
CONECT      C18    4 C17  N20  C24  H14
CONECT      O19    1 C17
CONECT      N20    3 C21  C18  H15
CONECT      C24    4 C18  C25  H16  H17
CONECT      C25    4 C24  C26  H18  H19
CONECT      C26    4 C25  C27  H20  H21
CONECT      C27    4 C26  C28  H22  H23
CONECT      C28    4 C27  C29  H24  H25
CONECT      C1     4 C2   C3   H1   H2
CONECT      C2     4 C1   C3   N4   C6
CONECT      C3     4 C1   C2   C8   H3
CONECT      N4     3 C2   C14  H4
CONECT      O5     1 C6
CONECT      C6     3 C2   O5   N7
CONECT      C8     4 C3   C29  H6   H7
CONECT      C29    4 C28  C8   H26  H27
CONECT      N7     3 C6   S47  H5
CONECT      S47    4 N7   O49  O50  C48
CONECT      O49    1 S47
CONECT      O50    1 S47
CONECT      C48    4 S47  C52  C51  H47
CONECT      C52    4 C48  C51  H50  H51
CONECT      C51    4 C48  C52  H48  H49
CONECT      N10    3 C17  C11  C9
CONECT      C11    4 N10  C14  C12  H10
CONECT      C14    3 N4   C11  O15
CONECT      O15    1 C14
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    4 C12  C9   O16  H13
CONECT      C9     4 N10  C13  H8   H9
CONECT      O16    2 C13  C30
CONECT      C30    3 O16  N31  O32
CONECT      N31    3 C30  C33  C37
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H28  H29
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  C41
CONECT      C36    4 C35  C37  H30  H31
CONECT      C37    4 N31  C36  H32  H33
CONECT      C38    3 C34  C39  H34
CONECT      C39    3 C38  C40  H35
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C35  C40  H37
CONECT      H38    1 C42
CONECT      H45    1 C46
CONECT      H46    1 C46
CONECT      H43    1 C45
CONECT      H44    1 C45
CONECT      H41    1 C44
CONECT      H42    1 C44
CONECT      H39    1 C43
CONECT      H40    1 C43
CONECT      H14    1 C18
CONECT      H15    1 N20
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H5     1 N7
CONECT      H47    1 C48
CONECT      H50    1 C52
CONECT      H51    1 C52
CONECT      H48    1 C51
CONECT      H49    1 C51
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C36
CONECT      H31    1 C36
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C40
CONECT      H37    1 C41
END   
HET    1X3            103
HETNAM     1X3 (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]ami
HETNAM   2 1X3 no}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxoocta
HETNAM   3 1X3 decahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopent
HETNAM   4 1X3 adecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
FORMUL      1X3    C37 H51 N5 O9 S1

RESIDUE   1X4     23
CONECT      O1P    2 P    H1
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    1 P
CONECT      O3P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O1'  C3'  H5
CONECT      O1'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  H6   H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 O1'  C2'  O1   H10
CONECT      O1     2 C1'  H11
CONECT      H1     1 O1P
CONECT      H2     1 O3P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 O1
END   
HET    1X4             23
HETNAM     1X4 2,3-dideoxyribose-5-phosphate
FORMUL      1X4    C5 H11 O6 P1

RESIDUE   1X5     43
CONECT      CAA    3 CAB  CAC  NAD
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAC    3 CAA  CAG  HAC
CONECT      NAD    3 CAA  CAU HNAD
CONECT      CAE    3 CAB  CAH  HAE
CONECT      CAF    3 CAB  OAI  OAJ
CONECT      CAG    3 CAC  CAH  HAG
CONECT      CAH    3 CAE  CAG  NAQ
CONECT      OAI    2 CAF HOAI
CONECT      OAJ    1 CAF
CONECT      CAK    3 CAL  CAM  CAN
CONECT      CAL    3 CAK  CAO  HAL
CONECT      CAM    3 CAK  NAP  HAM
CONECT      CAN    4 CAK  NAQ  HAN HANA
CONECT      CAO    3 CAL  CAR  HAO
CONECT      NAP    2 CAM  CAR
CONECT      NAQ    3 CAH  CAN  CAS
CONECT      CAR    3 CAO  NAP  HAR
CONECT      CAS    4 NAQ  HAS HASA HASB
CONECT      CAT    4 CAU  CAV  CAW  HAT
CONECT      CAU    3 NAD  CAT  OAX
CONECT      CAV    4 CAT  CAW  HAV HAVA
CONECT      CAW    4 CAT  CAV  HAW HAWA
CONECT      OAX    1 CAU
CONECT      HAC    1 CAC
CONECT     HNAD    1 NAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HOAI    1 OAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
END   
HET    1X5             43
HETNAM     1X5 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylme
HETNAM   2 1X5 thyl)amino]benzoic acid
FORMUL      1X5    C18 H19 N3 O3

RESIDUE   1X6     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   C7
CONECT      C7     3 OG   O8   C6
CONECT      O8     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     3 C5  H41N H42N
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      HXT    1 OXT
END   
HET    1X6             22
HETNAM     1X6 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
FORMUL      1X6    C6 H10 N2 O4

RESIDUE   1XA     23
CONECT      CAI    3 CAJ  CAH  H1
CONECT      CAJ    3 CAI  CAK  H2
CONECT      CAK    3 CAJ  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAM    3 CAL  CAH  H5
CONECT      CAH    3 CAI  CAM  CAD
CONECT      CAD    3 CAH  CAE  CAC
CONECT      CAE    3 CAD  CAG  NAA
CONECT      CAG    4 CAE  H6   H7   H8
CONECT      NAA    2 CAE  OAB
CONECT      OAB    2 NAA  CAC
CONECT      CAC    3 CAD  OAB  NAF
CONECT      NAF    3 CAC  H9   H10
CONECT      H1     1 CAI
CONECT      H2     1 CAJ
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAM
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 NAF
CONECT      H10    1 NAF
END   
HET    1XA             23
HETNAM     1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine
FORMUL      1XA    C10 H10 N2 O1

RESIDUE   1XB     45
CONECT      C23    3 C24  C22  H1
CONECT      C28    3 C27  C22  H2
CONECT      C24    3 C23  C25  H3
CONECT      C27    3 C28  C25  H4
CONECT      C8     3 C6   C9   C12
CONECT      C22    3 C23  C28  C21
CONECT      C5     3 C3   C6   C21
CONECT      C3     3 C5   C2   C4
CONECT      C25    3 C24  C27  CL2
CONECT      C6     3 C8   C5   S7
CONECT      C9     3 C8   C14  O10
CONECT      C12    3 C8   C13  N11
CONECT      C2     3 C3   C1   S7
CONECT      C21    3 C22  C5   N20
CONECT      C17    3 C16  N18  O19
CONECT      C14    4 C9   C16  N20  H5
CONECT      C4     4 C3   H6   H7   H8
CONECT      C13    4 C12  H9   H10  H11
CONECT      C1     4 C2   H12  H13  H14
CONECT      C16    4 C17  C14  H15  H16
CONECT      N11    2 C12  O10
CONECT      N20    2 C21  C14
CONECT      N18    3 C17  H17  H18
CONECT      O19    1 C17
CONECT      O10    2 C9   N11
CONECT      S7     2 C6   C2
CONECT      CL2    1 C25
CONECT      H1     1 C23
CONECT      H2     1 C28
CONECT      H3     1 C24
CONECT      H4     1 C27
CONECT      H5     1 C14
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 N18
CONECT      H18    1 N18
END   
HET    1XB             45
HETNAM     1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxaz
HETNAM   2 1XB olo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
FORMUL      1XB    C20 H18 Cl1 N3 O2 S1

RESIDUE   1XE     86
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A  H2   H3
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H4
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    3 N9A  C2B  O4B
CONECT      C2B    3 C1B  O2B  C3B
CONECT      O2B    2 C2B  H5
CONECT      C3B    3 C2B  O3B  C4B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  H6
CONECT      O8A    2 P3B  H7
CONECT      O9A    1 P3B
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B  H8   H9
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  H10
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H11
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  H12  H13
CONECT      CDP    4 CBP  H14  H15  H16
CONECT      CEP    4 CBP  H17  H18  H19
CONECT      CAP    4 CBP  OAP  C9P  H20
CONECT      OAP    2 CAP  H21
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H22
CONECT      C7P    4 N8P  C6P  H23  H24
CONECT      C6P    4 C7P  C5P  H25  H26
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H27
CONECT      C3P    3 N4P  C2P  H28
CONECT      C2P    3 C3P  S1P  H29
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C2   H30  H31
CONECT      C2     4 C1   O21  O1   H34
CONECT      O21    2 C2   H32
CONECT      O1     2 C2   H33
CONECT      H1     1 C2A
CONECT      H2     1 N6A
CONECT      H3     1 N6A
CONECT      H4     1 C8A
CONECT      H5     1 O2B
CONECT      H6     1 O7A
CONECT      H7     1 O8A
CONECT      H8     1 C5B
CONECT      H9     1 C5B
xxCONECT      H10    1 O1A
xxCONECT      H11    1 O5A
CONECT      H12    1 CCP
CONECT      H13    1 CCP
CONECT      H14    1 CDP
CONECT      H15    1 CDP
CONECT      H16    1 CDP
CONECT      H17    1 CEP
CONECT      H18    1 CEP
CONECT      H19    1 CEP
CONECT      H20    1 CAP
CONECT      H21    1 OAP
CONECT      H22    1 N8P
CONECT      H23    1 C7P
CONECT      H24    1 C7P
CONECT      H25    1 C6P
CONECT      H26    1 C6P
CONECT      H27    1 N4P
CONECT      H28    1 C3P
CONECT      H29    1 C2P
CONECT      H30    1 C1
CONECT      H31    1 C1
CONECT      H32    1 O21
CONECT      H33    1 O1
CONECT      H34    1 C2
END   
HET    1XE             86
HETNAM     1XE [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)fu
HETNAM   2 1XE ran-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl
HETNAM   3 1XE )sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2
HETNAM   4 1XE ,2-dimethyl-4-oxobutyl dihydrogen diphosphate
FORMUL      1XE    C23 H34 N7 O18 P3 S1

RESIDUE   1XJ    120
CONECT      C4     3 C17  C14  H1
CONECT      C5     3 C15  C17  H2
CONECT      C6     3 C8   C18  H3
CONECT      C7     3 C9   C18  H4
CONECT      C8     3 C6   C19  H5
CONECT      C10    3 C13  C20  H6
CONECT      C13    3 C10  C22  H7
CONECT      C15    3 C5   C24  H8
CONECT      C17    3 C4   C5   C25
CONECT      C20    3 C10  C23  N51
CONECT      C21    3 C11  C12  S62
CONECT      C22    3 C13  C16  S64
CONECT      C24    3 C15  C14  CL6
CONECT      C26    3 C25  C29  C42
CONECT      C28    4 C25  C30  H9   H10
CONECT      C1     3 C2   C3   H11
CONECT      C2     3 C1   C11  H12
CONECT      C3     3 C1   C12  H13
CONECT      C9     3 C7   C19  H14
CONECT      C11    3 C21  C2   H15
CONECT      C12    3 C21  C3   H16
CONECT      C14    3 C4   C24  H17
CONECT      C16    3 C22  C23  H18
CONECT      C18    3 C6   C7   C27
CONECT      C19    3 C8   C9   N48
CONECT      C23    3 C20  C16  S63
CONECT      C25    3 C17  C26  C28
CONECT      C27    3 C18  N52  O53
CONECT      C29    4 C26  C39  H19  H20
CONECT      C30    4 C28  C39  H21  H22
CONECT      C31    4 C33  N48  H23  H24
CONECT      C32    4 C34  N48  H25  H26
CONECT      C33    4 C31  N49  H27  H28
CONECT      C34    4 C32  N49  H29  H30
CONECT      C35    4 C37  N50  H31  H32
CONECT      C36    4 C38  N50  H33  H34
CONECT      C37    4 C35  O58  H35  H36
CONECT      C38    4 C36  O58  H37  H38
CONECT      C39    4 C29  C30  C40  C41
CONECT      C40    4 C39  H39  H40  H41
CONECT      C41    4 C39  H42  H43  H44
CONECT      C42    4 C26  N49  H45  H46
CONECT      C43    4 C44  C46  H47  H48
CONECT      C44    4 C43  N50  H49  H50
CONECT      C45    4 C46  S62  H51  H52
CONECT      C46    4 C43  C45  N51  H53
CONECT      C47    4 F59  F60  F61  S63
CONECT      N48    3 C19  C31  C32
CONECT      N51    3 C20  C46  H54
CONECT      N52    3 C27  S64  H55
CONECT      N49    3 C33  C34  C42
CONECT      N50    3 C35  C36  C44
CONECT      O53    1 C27
CONECT      O54    1 S63
CONECT      O55    1 S63
CONECT      O56    1 S64
CONECT      O57    1 S64
CONECT      O58    2 C37  C38
CONECT      F59    1 C47
CONECT      F60    1 C47
CONECT      F61    1 C47
CONECT      S62    2 C21  C45
CONECT      S63    4 C23  C47  O54  O55
CONECT      S64    4 C22  N52  O56  O57
CONECT      CL6    1 C24
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C36
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 C38
CONECT      H38    1 C38
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 C41
CONECT      H43    1 C41
CONECT      H44    1 C41
CONECT      H45    1 C42
CONECT      H46    1 C42
CONECT      H47    1 C43
CONECT      H48    1 C43
CONECT      H49    1 C44
CONECT      H50    1 C44
CONECT      H51    1 C45
CONECT      H52    1 C45
CONECT      H53    1 C46
CONECT      H54    1 N51
CONECT      H55    1 N52
END   
HET    1XJ            120
HETNAM     1XJ 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-y
HETNAM   2 1XJ l]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl
HETNAM   3 1XJ )-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluorometh
HETNAM   4 1XJ yl)sulfonyl]phenyl)sulfonyl]benzamide
FORMUL      1XJ    C47 H55 Cl1 F3 N5 O6 S3

RESIDUE   1XL     39
CONECT      OAD    2 CAJ  H1
CONECT      CAJ    4 OAD  CAT  H2   H3
CONECT      CAT    4 CAJ  OAE  CAV  H4
CONECT      OAE    2 CAT  H5
CONECT      CAV    4 CAT  OAG  CAU  H6
CONECT      OAG    2 CAV  H7
CONECT      CAU    4 CAV  OAF  CAK  H8
CONECT      OAF    2 CAU  H9
CONECT      CAK    4 CAU  N8   H10  H11
CONECT      N8     3 CAK  C7   C8A
CONECT      C7     3 N8   C6   H12
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H14
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C4A  C6
CONECT      C6     3 C7   N5   CAI
CONECT      CAI    4 C6   OAC  H15  H16
CONECT      OAC    2 CAI  H17
CONECT      H1     1 OAD
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CAT
CONECT      H5     1 OAE
CONECT      H6     1 CAV
CONECT      H7     1 OAG
CONECT      H8     1 CAU
CONECT      H9     1 OAF
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 C7
CONECT      H14    1 N3
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 OAC
END   
HET    1XL             39
HETNAM     1XL 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteri
HETNAM   2 1XL din-8(2H)-yl]-D-arabinitol
FORMUL      1XL    C12 H16 N4 O7

RESIDUE   1XO     50
CONECT      S1     2 C2   C7
CONECT      C2     3 S1   C3   C9
CONECT      C3     3 C2   C5   H1
CONECT      C5     3 C3   C7   H2
CONECT      C7     3 S1   C5   H3
CONECT      C9     4 C2   N12  H4   H5
CONECT      N12    3 C9   C13  C32
CONECT      C13    4 N12  C16  H6   H7
CONECT      C16    3 C13  N17  N29
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  C26
CONECT      C19    3 C18  C20  C28
CONECT      C20    3 C19  C22  H8
CONECT      C22    3 C20  C24  H9
CONECT      C24    3 C22  C26  H10
CONECT      C26    3 C18  C24  H11
CONECT      C28    3 C19  N29  O31
CONECT      N29    3 C16  C28  H12
CONECT      O31    1 C28
CONECT      C32    3 N12  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C37  H13  H14
CONECT      C37    4 C34  C40  H15  H16
CONECT      C40    3 C37  C41  C49
CONECT      C41    3 C40  C43  H17
CONECT      C43    3 C41  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C45  C49  H20
CONECT      C49    3 C40  C47  H21
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C20
CONECT      H9     1 C22
CONECT      H10    1 C24
CONECT      H11    1 C26
CONECT      H12    1 N29
CONECT      H13    1 C34
CONECT      H14    1 C34
CONECT      H15    1 C37
CONECT      H16    1 C37
CONECT      H17    1 C41
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 C49
END   
HET    1XO             50
HETNAM     1XO N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N
HETNAM   2 1XO -(thiophen-2-ylmethyl)propanamide
FORMUL      1XO    C23 H21 N3 O2 S1

RESIDUE   1XP     54
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O1
CONECT      C3     3 C1   C6   H1
CONECT      C4     3 C1   N1   O2
CONECT      C5     3 C2   C7   H2
CONECT      O1     2 C2   C8
CONECT      C6     3 C3   C7   C9
CONECT      N1     3 C4   C10  H3
CONECT      O2     1 C4
CONECT      C7     3 C5   C6   CL1
CONECT      C8     4 O1   H4   H5   H6
CONECT      C9     2 C6   N2
CONECT      C10    4 N1   C11  H7   H8
CONECT      CL1    1 C7
CONECT      N2     1 C9
CONECT      C11    4 C10  N3   H9   H10
CONECT      N3     3 C11  C12  C13
CONECT      C12    4 N3   C14  H12  H13
CONECT      C13    4 N3   C15  H14  H15
CONECT      C14    4 C12  C16  H16  H17
CONECT      C15    4 C13  C16  H18  H19
CONECT      C16    4 C14  C15  C17  H20
CONECT      C17    3 C16  C18  O3
CONECT      C18    3 C17  C19  C20
CONECT      O3     1 C17
CONECT      C19    3 C18  C21  H21
CONECT      C20    3 C18  C22  H22
CONECT      C21    3 C19  C23  H23
CONECT      C22    3 C20  C23  H24
CONECT      C23    3 C21  C22  F1
CONECT      F1     1 C23
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 C22
END   
HET    1XP             54
HETNAM     1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-y
HETNAM   2 1XP l]ethyl}-2-methoxybenzamide
FORMUL      1XP    C23 H23 Cl1 F1 N3 O3

RESIDUE   1XQ     66
CONECT      O1     2 C1   C3
CONECT      C1     4 O1   C2   H1   H2
CONECT      C2     4 C1   C5   H3   H4
CONECT      C3     4 O1   C4   H5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C2   C4   N1
CONECT      N1     2 C5   C6
CONECT      C6     3 N1   N2   C8
CONECT      N2     3 C6   C7   H7
CONECT      C7     3 C4   N2   O2
CONECT      C8     4 C6   N3   H8   H9
CONECT      N3     3 C8   C9   C23
CONECT      O2     1 C7
CONECT      C9     3 N3   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9   N4   H10  H11
CONECT      N4     3 C10  C11  C15
CONECT      C11    4 N4   C12  H13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  C16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N4   C14  H20  H21
CONECT      C16    3 C13  O4   C17
CONECT      O4     1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C21  H22
CONECT      C19    3 C20  C21  F1
CONECT      C20    3 C19  C22  H23
CONECT      C21    3 C18  C19  H24
CONECT      C22    3 C17  C20  H25
CONECT      F1     1 C19
CONECT      C23    4 N3   C24  H26  H27
CONECT      C24    3 C23  C25  S1
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C26  S1   H30
CONECT      S1     2 C24  C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
END   
HET    1XQ             66
HETNAM     1XQ 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8
HETNAM   2 1XQ -tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(t
HETNAM   3 1XQ hiophen-2-ylmethyl)acetamide
FORMUL      1XQ    C27 H29 F1 N4 O4 S1

RESIDUE   1XS     22
CONECT      O01    2 C02  C03
CONECT      C02    3 O01  C04  C06
CONECT      C03    3 O01  C05  C07
CONECT      C04    3 C02  C05 H041
CONECT      C05    3 C03  C04 H051
CONECT      C06    3 C02  O11  O15
CONECT      C07    3 C03  C09  C12
CONECT      C08    3 C09  C10  CL1
CONECT      C09    3 C07  C08 H091
CONECT      C10    3 C08  C13  F16
CONECT      O11    2 C06  H1
CONECT      C12    3 C07  C13 H121
CONECT      C13    3 C10  C12 H131
CONECT      CL1    1 C08
CONECT      O15    1 C06
CONECT      F16    1 C10
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT      H1     1 O11
CONECT     H121    1 C12
CONECT     H131    1 C13
END   
HET    1XS             22
HETNAM     1XS 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid
FORMUL      1XS    C11 H6 Cl1 F1 O3

RESIDUE   1XT     59
CONECT      C01    3 O02  O03  C04
CONECT      O02    2 C01  H1
CONECT      O03    1 C01
CONECT      C04    3 C01  C05  O08
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  O08  C09
CONECT      O08    2 C04  C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C09  C13  H7
CONECT      C15    4 C12  O16  H8   H9
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C17  C21  H13
CONECT      C23    3 C20  C24  N27
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C24  N26  C35
CONECT      N26    2 C25  N27
CONECT      N27    3 C23  N26  C28
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C28  C32  H18
CONECT      C34    4 C30  H19  H20  H21
CONECT      C35    3 C25  O36  O37
CONECT      O36    2 C35  H22
CONECT      O37    1 C35
CONECT      H1     1 O02
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 O36
END   
HET    1XT             59
HETNAM     1XT 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-m
HETNAM   2 1XT ethylphenyl)-1H-pyrazole-3-carboxylic acid
FORMUL      1XT    C29 H22 N2 O6

RESIDUE   1XU     56
CONECT      C01    3 C02  N05  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  N04  C07
CONECT      N04    3 C03  N05  C06
CONECT      N05    2 C01  N04
CONECT      C06    3 N04  C08  C12
CONECT      C07    3 C03  C15  C19
CONECT      C08    3 C06  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  CL2
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C06  C11  H5
CONECT      CL1    1 C11
CONECT      CL2    1 C10
CONECT      C15    3 C07  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H8
CONECT      C19    3 C07  C18  H9
CONECT      C20    4 C17  N21  H10  H11
CONECT      N21    3 C20  C22  H12
CONECT      C22    3 N21  C23  S29
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C23  C27  CL3
CONECT      S29    1 C22
CONECT      C30    3 C26  C31  O34
CONECT      C31    3 C30  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C33    3 C32  O34  C35
CONECT      O34    2 C30  C33
CONECT      C35    3 C33  O36  O37
CONECT      O36    2 C35  H18
CONECT      O37    1 C35
CONECT      CL3    1 C28
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 N21
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 O36
END   
HET    1XU             56
HETNAM     1XU 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-
HETNAM   2 1XU yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
FORMUL      1XU    C28 H18 Cl3 N3 O3 S1

RESIDUE   1XV     86
CONECT      C1     3 C9   C12  H1
CONECT      C2     3 C10  C12  H2
CONECT      C3     3 C5   C13  H3
CONECT      C4     3 C6   C13  H4
CONECT      CL4    1 C18
CONECT      C5     3 C3   C14  H5
CONECT      C6     3 C4   C14  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C17  H8
CONECT      C9     3 C1   C18  H9
CONECT      C10    3 C2   C18  H10
CONECT      C11    3 C16  C17  H11
CONECT      C12    3 C1   C2   C19
CONECT      C13    3 C3   C4   C21
CONECT      C14    3 C5   C6   N35
CONECT      C15    3 C7   C16  N37
CONECT      C16    3 C11  C15  N39
CONECT      C17    3 C8   C11  S47
CONECT      C18    3 CL4  C9   C10
CONECT      C19    3 C12  C20  C22
CONECT      C20    3 C19  C23  C34
CONECT      C21    3 C13  N38  O41
CONECT      C22    4 C19  C30  H22 H22A
CONECT      C23    4 C20  O45  H23 H23A
CONECT      C24    4 C31  C33  H24 H24A
CONECT      C25    4 C32  C33  H25 H25A
CONECT      C26    4 C28  N35  H26 H26A
CONECT      C27    4 C29  N35  H27 H27A
CONECT      C28    4 C26  N36  H28 H28A
CONECT      C29    4 C27  N36  H29 H29A
CONECT      C30    4 C22  O45  H30 H30A
CONECT      C31    4 C24  O46  H31 H31A
CONECT      C32    4 C25  O46  H32 H32A
CONECT      C33    4 C24  C25  N37  H33
CONECT      C34    4 C20  N36  H34 H34A
CONECT      N35    3 C14  C26  C27
CONECT      N36    3 C28  C29  C34
CONECT      N37    3 C15  C33 HN37
CONECT      N38    3 C21  S47 HN38
CONECT      N39    3 C16  O40  O42
CONECT      O40    1 N39
CONECT      O41    1 C21
CONECT      O42    1 N39
CONECT      O43    1 S47
CONECT      O44    1 S47
CONECT      O45    2 C23  C30
CONECT      O46    2 C31  C32
CONECT      S47    4 C17  N38  O43  O44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN37    1 N37
CONECT     HN38    1 N38
END   
HET    1XV             86
HETNAM     1XV 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]met
HETNAM   2 1XV hyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-
HETNAM   3 1XV 4-ylamino)phenyl]sulfonyl}benzamide
FORMUL      1XV    C34 H38 Cl1 N5 O7 S1

RESIDUE   1XW     27
CONECT      N19    3 C20  C30  H2
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N28  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C26  C27  H28
CONECT      C26    4 C24  C27  H29  H30
CONECT      C27    4 C24  C26  N28  H31
CONECT      N28    3 C21  C27  C29
CONECT      C29    4 N28  C30  H33  H34
CONECT      C30    4 N19  C29  C32  H35
CONECT      C32    3 C30  O33  OXT
CONECT      O33    1 C32
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      OXT    2 C32  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N19
END   
HET    1XW             27
HETNAM     1XW (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,
HETNAM   2 1XW 2-a]pyrazine-4-carboxylic acid
FORMUL      1XW    C9 H14 N2 O2

RESIDUE   1XX     17
CONECT      CAA    4 CAF  H1   H2   H3
CONECT      CAF    3 CAA  OAE  CAH
CONECT      OAE    2 CAF  CAI
CONECT      CAI    4 OAE  CAB  CAG  H4
CONECT      CAB    4 CAI  H5   H6   H7
CONECT      CAG    3 CAI  OAC  CAH
CONECT      OAC    1 CAG
CONECT      CAH    3 CAF  CAG  OAD
CONECT      OAD    2 CAH  H8
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 OAD
END   
HET    1XX             17
HETNAM     1XX (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one
FORMUL      1XX    C6 H8 O3

RESIDUE   1XY     22
CONECT      N34    3 C35  H36  H2
CONECT      C35    4 N34  C37  C45  H37
CONECT      C37    4 C35  C38  H38  H39
CONECT      C38    4 C37  O39  H40  H41
CONECT      O39    2 C38  C40
CONECT      C40    3 O39  C41  C45
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C43  H43
CONECT      C43    3 C42  C44  H44
CONECT      C44    3 C43  C45  H45
CONECT      C45    3 C35  C40  C44
CONECT      H36    1 N34
CONECT      H37    1 C35
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C43
CONECT      H45    1 C44
CONECT      H2     1 N34
END   
HET    1XY             22
HETNAM     1XY (4R)-3,4-dihydro-2H-chromen-4-amine
FORMUL      1XY    C9 H11 N1 O1

RESIDUE   1Y0     82
CONECT      N2     3 C1   C3   H1
CONECT      C1     4 N2   H3   H4   H5
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C17  C11  H11
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C12  C16  H12
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H15  H16
CONECT      C16    4 C11  C15  H13  H14
CONECT      N19    3 C17  C20  C30
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N28  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C26  C27  H28
CONECT      C26    4 C24  C27  H29  H30
CONECT      C27    4 C24  C26  N28  H31
CONECT      N28    3 C21  C27  C29
CONECT      C29    4 N28  C30  H33  H34
CONECT      C30    4 N19  C29  C32  H35
CONECT      C32    3 C30  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H36
CONECT      C35    4 N34  C37  C45  H37
CONECT      C37    4 C35  C38  H38  H39
CONECT      C38    4 C37  O39  H40  H41
CONECT      O39    2 C38  C40
CONECT      C40    3 O39  C41  C45
CONECT      C41    3 C40  C42  H42
CONECT      C42    3 C41  C43  H43
CONECT      C43    3 C42  C44  H44
CONECT      C44    3 C43  C45  H45
CONECT      C45    3 C35  C40  C44
CONECT      H1     1 N2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 N34
CONECT      H37    1 C35
CONECT      H38    1 C37
CONECT      H39    1 C37
CONECT      H40    1 C38
CONECT      H41    1 C38
CONECT      H42    1 C41
CONECT      H43    1 C42
CONECT      H44    1 C43
CONECT      H45    1 C44
END   
HET    1Y0             82
HETNAM     1Y0 

(4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alan
HETNAM   2 1Y0 yl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]oc
HETNAM   3 1Y0 tahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carb
HETNAM   4 1Y0 oxamide

FORMUL      1Y0    C30 H43 N5 O4

RESIDUE   1Y1    117
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C21  H2
CONECT      C3     3 C12  C20  H3
CONECT      C4     3 C13  C20  H4
CONECT      C5     3 C7   C22  H5
CONECT      C6     3 C10  C24  H6
CONECT      CL6    1 C32
CONECT      C7     3 C5   C25  H7
CONECT      C8     3 C11  C26  H8
CONECT      C9     3 C1   C29  H9
CONECT      C10    3 C6   C28  H10
CONECT      C11    3 C8   C31  H11
CONECT      C12    3 C3   C32  H12
CONECT      C13    3 C4   C32  H13
CONECT      C14    3 C18  C19  H14
CONECT      C15    3 C19  C28  H15
CONECT      C16    3 C25  C30  H16
CONECT      C17    3 C27  C31  H17
CONECT      C18    3 C14  N49  H18
CONECT      C19    3 C14  C15  C24
CONECT      C20    3 C3   C4   C21
CONECT      C21    3 C2   C20  C23
CONECT      C22    3 C5   C30  C33
CONECT      C23    3 C21  C29  C45
CONECT      C24    3 C6   C19  N49
CONECT      C25    3 C7   C16  N50
CONECT      C26    3 C8   C27  N52
CONECT      C27    3 C17  C26  N55
CONECT      C28    3 C10  C15  O62
CONECT      C29    3 C9   C23  O63
CONECT      C30    3 C16  C22  O62
CONECT      C31    3 C11  C17  S64
CONECT      C32    3 CL6  C12  C13
CONECT      C33    3 C22  N53  O57
CONECT      C34    4 C40  C42  H34 H34A
CONECT      C35    4 C41  C42  H35 H35A
CONECT      C36    4 C38  N50  H36 H36A
CONECT      C37    4 C39  N50  H37 H37A
CONECT      C38    4 C36  N51  H38 H38A
CONECT      C39    4 C37  N51  H39 H39A
CONECT      C40    4 C34  O61  H40 H40A
CONECT      C41    4 C35  O61  H41 H41A
CONECT      C42    4 C34  C35  C46  H42
CONECT      C43    4 N54  H43 H43A H43B
CONECT      C44    4 N54  H44 H44A H44B
CONECT      C45    4 C23  N51  H45 H45A
CONECT      C46    4 C42  N52  H46 H46A
CONECT      C47    4 C48  N54  H47 H47A
CONECT      C48    4 C47  O63  H48 H48A
CONECT      N49    3 C18  C24 HN49
CONECT      N50    3 C25  C36  C37
CONECT      N51    3 C38  C39  C45
CONECT      N52    3 C26  C46 HN52
CONECT      N53    3 C33  S64 HN53
CONECT      N54    3 C43  C44  C47
CONECT      N55    3 C27  O56  O58
CONECT      O56    1 N55
CONECT      O57    1 C33
CONECT      O58    1 N55
CONECT      O59    1 S64
CONECT      O60    1 S64
CONECT      O61    2 C40  C41
CONECT      O62    2 C28  C30
CONECT      O63    2 C29  C48
CONECT      S64    4 C31  N53  O59  O60
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN49    1 N49
CONECT     HN52    1 N52
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN53    1 N53
END   
HET    1Y1            117
HETNAM     1Y1 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-
HETNAM   2 1Y1 yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-ni
HETNAM   3 1Y1 tro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sul
HETNAM   4 1Y1 fonyl)benzamide
FORMUL      1Y1    C48 H52 Cl1 N7 O8 S1

RESIDUE   1Y2     26
CONECT      C30    3 O31  C32  OXT
CONECT      O31    1 C30
CONECT      C32    4 C30  N34  C42  H28
CONECT      N34    3 C32  H29  H2
CONECT      C42    4 C32  C43  C49  H39
CONECT      C43    4 C42  C44  H40  H41
CONECT      C44    4 C43  C45  H42  H43
CONECT      C45    4 C44  F46  F47  C48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      C48    4 C45  C49  H44  H45
CONECT      C49    4 C42  C48  H46  H47
CONECT      H28    1 C32
CONECT      H29    1 N34
CONECT      H39    1 C42
CONECT      H40    1 C43
CONECT      H41    1 C43
CONECT      H42    1 C44
CONECT      H43    1 C44
CONECT      H44    1 C48
CONECT      H45    1 C48
CONECT      H46    1 C49
CONECT      H47    1 C49
CONECT      H2     1 N34
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
END   
HET    1Y2             26
HETNAM     1Y2 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid
FORMUL      1Y2    C8 H13 F2 N1 O2

RESIDUE   1Y3     33
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O3   H4   H5
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C6   C15  H6
CONECT      C6     4 C4   C7   H7   H8
CONECT      C7     4 C6   C9   N14  H9
CONECT      C9     4 C7   N10  H10  H11
CONECT      N10    3 C9   C11  H18
CONECT      C11    4 N10  C13  C16  H12
CONECT      C13    4 C11  N14  H13  H14
CONECT      N14    3 C7   C13  C15
CONECT      C15    4 C4   N14  H16  H17
CONECT      C16    3 C11  O17  OXT
CONECT      O17    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 N10
CONECT      OXT    2 C16  HXT
CONECT      HXT    1 OXT
END   
HET    1Y3             33
HETNAM     1Y3 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-c
HETNAM   2 1Y3 arboxylic acid
FORMUL      1Y3    C10 H18 N2 O3

RESIDUE   1Y4     26
CONECT      N19    3 C20  C28  H2
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  OXT
CONECT      O31    1 C30
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      OXT    2 C30  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N19
END   
HET    1Y4             26
HETNAM     1Y4 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic a
HETNAM   2 1Y4 cid
FORMUL      1Y4    C8 H14 N2 O2

RESIDUE   1Y5     24
CONECT      N32    3 C33  H36  H2
CONECT      C33    4 N32  C34  C42  H37
CONECT      C34    4 C33  C35  H38  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  C37  H42  H43
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H44
CONECT      C39    3 C38  C40  H45
CONECT      C40    3 C39  C41  H46
CONECT      C41    3 C40  C42  H47
CONECT      C42    3 C33  C37  C41
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C38
CONECT      H45    1 C39
CONECT      H46    1 C40
CONECT      H47    1 C41
CONECT      H2     1 N32
END   
HET    1Y5             24
HETNAM     1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine
FORMUL      1Y5    C10 H13 N1

RESIDUE   1Y7     35
CONECT      O8     2 P1   H1
CONECT      P1     4 O8   O9   O10  O7
CONECT      O9     1 P1
CONECT      O10    2 P1   H2
CONECT      O7     2 P1   C7
CONECT      C7     4 O7   C6   H3   H4
CONECT      C6     4 C7   O6   C5   H5
CONECT      O6     2 C6   H6
CONECT      C5     4 C6   O5   C4   H7
CONECT      O5     2 C5   H8
CONECT      C4     4 C5   O4   C3   H9
CONECT      O4     2 C4   H10
CONECT      C3     4 C4   O3   C2   H11
CONECT      O3     2 C3   H12
CONECT      C2     4 C3   O2   C1   H13
CONECT      O2     2 C2   H14
CONECT      C1     4 C2   O1   H15  H16
CONECT      O1     2 C1   H17
CONECT      H1     1 O8
CONECT      H2     1 O10
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C3
CONECT      H12    1 O3
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 O1
END   
HET    1Y7             35
HETNAM     1Y7 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrog
HETNAM   2 1Y7 en phosphate
FORMUL      1Y7    C7 H17 O10 P1

RESIDUE   1YA     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2   H1   H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   H5
CONECT      C6     4 N5   C7   C9   H7
CONECT      C7     4 C6   N8   H8   H9
CONECT      N8     3 C7   C8A  H4
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H10  H11
CONECT      N10    3 C9   C14  C18
CONECT      C11    3 C12  C16  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C11  C15  H15
CONECT      C17    3 C11  N    O
CONECT      N      3 C17  CA   H16
CONECT      CA     4 N    CB   CT   H17
CONECT      CB     4 CA   CG   H18  H19
CONECT      CG     4 CB   CD   H20  H21
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   H22
CONECT      OE2    1 CD
CONECT      CT     3 CA   O2   O1
CONECT      O2     1 CT
CONECT      O1     2 CT   H23
CONECT      C18    3 N10  O5   H24
CONECT      O5     1 C18
CONECT      O      1 C17
CONECT      H1     1 NA2
CONECT      H2     1 NA2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 N
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 CB
CONECT      H20    1 CG
CONECT      H21    1 CG
CONECT      H22    1 OE1
CONECT      H23    1 O1
CONECT      H24    1 C18
CONECT      H4     1 N8
END   
HET    1YA             57
HETNAM     1YA N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi
HETNAM   2 1YA n-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
FORMUL      1YA    C20 H23 N7 O7

RESIDUE   1YC     69
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAT  CBE
CONECT      NAT    3 CBC  CBA  H1
CONECT      CBA    3 NAT  NAA  NAS
CONECT      NAA    3 CBA  H2   H3
CONECT      NAS    2 CBA  CBG
CONECT      CBG    3 NAS  CBE  NBQ
CONECT      CBE    3 CBC  CBG  NAR
CONECT      NAR    2 CBE  CAL
CONECT      CAL    3 NAR  NBQ  H4
CONECT      NBQ    3 CBG  CAL  CBO
CONECT      CBO    4 NBQ  OAX  CBM  H5
CONECT      OAX    2 CBO  CBK
CONECT      CBK    4 OAX  CAN  CBI  H6
CONECT      CAN    4 CBK  OP3  H7   H8
CONECT      OP3    2 CAN  P2'
CONECT      P2'    4 OP3  O2'  OP2  OP1
CONECT      O2'    2 P2'  C2'
CONECT      OP2    2 P2'  H9
CONECT      OP1    1 P2'
CONECT      CBI    4 CBK  OAE  CBM  H10
CONECT      OAE    2 CBI  H11
CONECT      CBM    4 CBO  CBI  OAZ  H12
CONECT      OAZ    2 CBM  PBS
CONECT      PBS    4 OAZ  OAH  OAI  O5'
CONECT      OAH    2 PBS  H13
CONECT      OAI    1 PBS
CONECT      O5'    2 PBS  C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H17
CONECT      O3'    2 C3'  H18
CONECT      C2'    4 O2'  C3'  C1'  H19
CONECT      C1'    4 O4'  C2'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 NAT
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAL
CONECT      H5     1 CBO
CONECT      H6     1 CBK
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 OP2
CONECT      H10    1 CBI
CONECT      H11    1 OAE
CONECT      H12    1 CBM
xxCONECT      H13    1 OAH
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 O3'
CONECT      H19    1 C2'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    1YC             69
HETNAM     1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-a
HETNAM   2 1YC mino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxid
HETNAM   3 1YC o-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.
HETNAM   4 1YC 1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one
FORMUL      1YC    C20 H24 N10 O13 P2

RESIDUE   1YD     69
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAT  CBE
CONECT      NAT    3 CBC  CBA  H1
CONECT      CBA    3 NAT  NAA  NAS
CONECT      NAA    3 CBA  H2   H3
CONECT      NAS    2 CBA  CBG
CONECT      CBG    3 NAS  CBE  NBQ
CONECT      CBE    3 CBC  CBG  NAR
CONECT      NAR    2 CBE  CAL
CONECT      CAL    3 NAR  NBQ  H4
CONECT      NBQ    3 CBG  CAL  CBO
CONECT      CBO    4 NBQ  CBI  OAX  H5
CONECT      CBI    4 CBO  OAG  CBM  H6
CONECT      OAG    2 CBI  H7
CONECT      OAX    2 CBO  CBK
CONECT      CBK    4 OAX  CAN  CBM  H8
CONECT      CAN    4 CBK  OAV  H9   H10
CONECT      OAV    2 CAN  PBR
CONECT      PBR    4 OAV  O3'  OAH  OAD
CONECT      O3'    2 PBR  C3'
CONECT      OAH    1 PBR
CONECT      OAD    2 PBR  H11
CONECT      CBM    4 CBI  CBK  OAZ  H12
CONECT      OAZ    2 CBM  PBS
CONECT      PBS    4 OAZ  OAI  OAE  O5'
CONECT      OAI    2 PBS  H13
CONECT      OAE    1 PBS
CONECT      O5'    2 PBS  C5'
CONECT      C5'    4 O5'  C4'  H14  H15
CONECT      C4'    4 C5'  O4'  C3'  H16
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 O3'  C4'  C2'  H17
CONECT      C2'    4 C3'  O2'  C1'  H18
CONECT      O2'    2 C2'  H19
CONECT      C1'    4 O4'  C2'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 NAT
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAL
CONECT      H5     1 CBO
CONECT      H6     1 CBI
CONECT      H7     1 OAG
CONECT      H8     1 CBK
CONECT      H9     1 CAN
CONECT      H10    1 CAN
xxCONECT      H11    1 OAD
CONECT      H12    1 CBM
xxCONECT      H13    1 OAI
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 C4'
CONECT      H17    1 C3'
CONECT      H18    1 C2'
CONECT      H19    1 O2'
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    1YD             69
HETNAM     1YD 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6
HETNAM   2 1YD -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi
HETNAM   3 1YD dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet
HETNAM   4 1YD raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6
HETNAM   5 1YD -one
FORMUL      1YD    C20 H24 N10 O13 P2

RESIDUE   1YE     35
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  CAS  CAR
CONECT      CAS    3 CAQ  CAJ  CAT
CONECT      CAJ    3 CAS  CAH  H1
CONECT      CAH    3 CAJ  CAN  H2
CONECT      CAN    3 CAH  CAA  CAO
CONECT      CAA    4 CAN  H3   H4   H5
CONECT      CAO    3 CAN  CAB  CAT
CONECT      CAB    4 CAO  H6   H7   H8
CONECT      CAT    3 CAS  CAO  OAL
CONECT      OAL    2 CAT  CAU
CONECT      CAU    3 OAL  CAR  CAP
CONECT      CAR    3 CAQ  CAU  CAI
CONECT      CAI    3 CAR  CAF  H9
CONECT      CAF    3 CAI  CAG  H10
CONECT      CAG    3 CAF  CAP  H11
CONECT      CAP    3 CAU  CAG  CAK
CONECT      CAK    4 CAP  CAM  H12  H13
CONECT      CAM    3 CAK  OAE  OAC
CONECT      OAE    2 CAM  H14
CONECT      OAC    1 CAM
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 CAA
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 OAE
END   
HET    1YE             35
HETNAM     1YE (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
FORMUL      1YE    C17 H14 O4

RESIDUE   1YF     64
CONECT      O1F    1 C1F
CONECT      C1F    3 O1F  N3Q  H2
CONECT      N3Q    3 C1F  C3Q  H1
CONECT      C3Q    4 N3Q  C2Q  C4Q  H3
CONECT      C2Q    4 C3Q  O2Q  C1Q  H4
CONECT      O2Q    2 C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C5Q    4 C4Q  C6Q  O5Q  H8
CONECT      C6Q    4 C5Q  H9   H10  H11
CONECT      O5Q    2 C5Q  C1Q
CONECT      C1Q    4 C2Q  O5Q  O3B  H12
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H13
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H15  H16
CONECT      C4'    4 C5'  O4'  C3'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H18
CONECT      O3'    2 C3'  H19
CONECT      C2'    4 C3'  C1'  H20  H21
CONECT      C1'    4 O4'  C2'  N1   H22
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H23
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H24  H25  H26
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H27
CONECT      O4     1 C4
CONECT      H2     1 C1F
CONECT      H3     1 C3Q
CONECT      H4     1 C2Q
CONECT      H5     1 O2Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C5Q
CONECT      H9     1 C6Q
CONECT      H10    1 C6Q
CONECT      H11    1 C6Q
CONECT      H12    1 C1Q
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O2A
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C1'
CONECT      H23    1 C6
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
CONECT      H27    1 N3
CONECT      H1     1 N3Q
END   
HET    1YF             64
HETNAM     1YF 
[(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidany
HETNAM   2 1YF l)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanyli
HETNAM   3 1YF dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi
HETNAM   4 1YF danyl-phosphoryl] hydrogen phosphate
FORMUL      1YF    C17 H27 N3 O15 P2

RESIDUE   1YG     50
CONECT      C5     3 C7   C8   O2
CONECT      C7     3 C5   N4   H1
CONECT      C8     4 C5   C10  C11  C12
CONECT      C9     3 C14  S6   S13
CONECT      C10    4 C8   H2   H3   H4
CONECT      C11    4 C8   H5   H6   H7
CONECT      C12    4 C8   H8   H9   H10
CONECT      C14    3 C9   N16  H11
CONECT      C15    3 N16  N17  S13
CONECT      N4     2 C7   C1
CONECT      C1     3 N4   O2   C3
CONECT      O2     2 C5   C1
CONECT      C3     4 C1   S6   H12  H13
CONECT      S6     2 C9   C3
CONECT      N16    2 C14  C15
CONECT      N17    3 C15  C18  H14
CONECT      C18    3 N17  O20  C19
CONECT      O20    1 C18
CONECT      C19    4 C18  C22  C21  H15
CONECT      C22    4 C19  H16  H17  H18
CONECT      C21    3 C19  C24  C23
CONECT      C24    3 C21  C26  H19
CONECT      C26    3 C24  C27  H20
CONECT      C27    3 C26  C25  H21
CONECT      C25    3 C27  C23  H22
CONECT      C23    3 C21  C25  H23
CONECT      S13    2 C9   C15
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C14
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N17
CONECT      H15    1 C19
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C24
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C25
CONECT      H23    1 C23
END   
HET    1YG             50
HETNAM     1YG (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfan
HETNAM   2 1YG yl}-1,3-thiazol-2-yl)-2-phenylpropanamide
FORMUL      1YG    C20 H23 N3 O2 S2

RESIDUE   1YH     81
CONECT      N2     3 C1   C3   H1
CONECT      C1     4 N2   H3   H4   H5
CONECT      C3     4 N2   C5   C6   H6
CONECT      C5     4 C3   H7   H8   H9
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H14
CONECT      C9     4 N8   C17  C11  H15
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      C11    4 C9   C12  C16  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  H19  H20
CONECT      C15    4 C14  C16  H12  H13
CONECT      C16    4 C11  C15  H21  H22
CONECT      N19    3 C17  C20  C28
CONECT      C20    4 N19  C21  H23  H24
CONECT      C21    4 C20  C23  N26  H25
CONECT      C23    4 C21  C24  H26  H27
CONECT      C24    4 C23  C25  H28  H29
CONECT      C25    4 C24  N26  H30  H31
CONECT      N26    3 C21  C25  C27
CONECT      C27    4 N26  C28  H33  H34
CONECT      C28    4 N19  C27  C30  H35
CONECT      C30    3 C28  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H36
CONECT      C33    4 N32  C35  C43  H37
CONECT      C35    4 C33  C36  H38  H39
CONECT      C36    4 C35  O37  H40  H41
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C39  C43
CONECT      C39    3 C38  C40  H42
CONECT      C40    3 C39  C41  H43
CONECT      C41    3 C40  C42  H44
CONECT      C42    3 C41  C43  H45
CONECT      C43    3 C33  C38  C42
CONECT      H1     1 N2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H14    1 N8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 N32
CONECT      H37    1 C33
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C39
CONECT      H43    1 C40
CONECT      H44    1 C41
CONECT      H45    1 C42
END   
HET    1YH             81
HETNAM     1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S
HETNAM   2 1YH )-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,
HETNAM   3 1YH 2-a]pyrazine-3-carboxamide
FORMUL      1YH    C29 H43 N5 O4

RESIDUE   1YJ     55
CONECT      N3     3 C2   C4   H23
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C4A    3 C8A  C4   N5
CONECT      C4     3 N3   C4A  O4
CONECT      N8     3 C8A  C7   H1
CONECT      C7     4 N8   C6   H3   H4
CONECT      C6     4 C7   N5   C9   H5
CONECT      N5     3 C4A  C6   H6
CONECT      C9     4 C6   N10  H8   H2
CONECT      N10    3 C9   C4'  H7
CONECT      C4'    3 N10  C3'  C5'
CONECT      C3'    3 C4'  C2'  H9
CONECT      C2'    3 C3'  C1'  H10
CONECT      C1'    3 C2'  C6'  C11
CONECT      C6'    3 C1'  C5'  H11
CONECT      C5'    3 C4'  C6'  H12
CONECT      C11    3 C1'  N    O11
CONECT      N      3 C11  CA   H13
CONECT      CA     4 N    C    CB   H14
CONECT      C      3 CA   OX2  OX1
CONECT      OX2    2 C    H15
CONECT      OX1    1 C
CONECT      CB     4 CA   CG   H16  H17
CONECT      CG     4 CB   CD   H18  H19
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   H20
CONECT      O11    1 C11
CONECT      O4     1 C4
CONECT      N2     3 C2   H21  H22
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 N5
CONECT      H8     1 C9
CONECT      H9     1 C3'
CONECT      H10    1 C2'
CONECT      H11    1 C6'
CONECT      H12    1 C5'
CONECT      H13    1 N
CONECT      H14    1 CA
CONECT      H15    1 OX2
CONECT      H16    1 CB
CONECT      H17    1 CB
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 OE2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N3
CONECT      H1     1 N8
CONECT      H2     1 C9
CONECT      H7     1 N10
END   
HET    1YJ             55
HETNAM     1YJ N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi
HETNAM   2 1YJ n-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      1YJ    C19 H23 N7 O6

RESIDUE   1YK     72
CONECT      C26    4 C14  H1   H2   H3
CONECT      C14    4 C26  C15  C13  O8
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    4 C15  C17  H6   H7
CONECT      C17    4 C16  C18  C22  O2
CONECT      C18    4 C17  C13  C19  C25
CONECT      C13    4 C14  C18  C12  O9
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    3 C12  C10  C7
CONECT      C10    3 C11  C9   O8
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   O6   C1
CONECT      O6     2 C8   C7
CONECT      C7     3 C11  O6   O7
CONECT      O7     1 C7
CONECT      C1     3 C8   C6   C2
CONECT      C6     3 C1   C5   H11
CONECT      C5     3 C6   C4   O5
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C1   C3   H12
CONECT      O3     2 C3   C27
CONECT      C27    4 O3   H13  H14  H15
CONECT      O4     2 C4   C28
CONECT      C28    4 O4   H16  H17  H18
CONECT      O5     2 C5   C29
CONECT      C29    4 O5   H19  H20  H21
CONECT      O8     2 C14  C10
CONECT      O9     2 C13  H22
CONECT      C19    3 C18  O1   C20
CONECT      O1     1 C19
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    4 C17  C21  C24  C23
CONECT      C24    4 C22  H25  H26  H27
CONECT      C23    4 C22  H28  H29  H30
CONECT      C25    4 C18  H31  H32  H33
CONECT      O2     2 C17  H34
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C9
CONECT      H11    1 C6
CONECT      H12    1 C2
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 O9
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 O2
END   
HET    1YK             72
HETSYN     1YK (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetrame
HETSYN   2 1YK thyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexa
HETSYN   3 1YK hydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dio
HETSYN   4 1YK ne
HETNAM     1YK territrem B
FORMUL      1YK    C29 H34 O9

RESIDUE   1YL     35
CONECT      C18    4 C4   H1   H2   H3
CONECT      C4     3 C18  C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C10  H6
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C10  C8   C11
CONECT      C11    3 C9   O21  C12
CONECT      O21    1 C11
CONECT      C12    3 C11  O20  C13
CONECT      O20    1 C12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C8   C13  O19
CONECT      O19    2 C14  C16
CONECT      C16    4 O19  C15  H11  H12
CONECT      C15    4 C13  C16  C17  H13
CONECT      C17    4 C15  H14  H15  H16
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C17
END   
HET    1YL             35
HETSYN     1YL (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10,
HETSYN   2 1YL 11-dione
HETNAM     1YL Dihydrotanshinone I
FORMUL      1YL    C18 H14 O3

RESIDUE   1YM     44
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      O5     1 C4
CONECT      N6     3 C7   C4   H6
CONECT      C7     3 N6   C8   N12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  N12  H8
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  H10
CONECT      C19    3 C15  O20  O21
CONECT      C22    3 C9   N23  S26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C27  C25
CONECT      C27    4 C24  F28  F29  F30
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 O5   N6   N3
CONECT      N12    2 C7   C11
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H12
CONECT      O20    1 C19
CONECT      O21    2 C19  H13
CONECT      C25    3 C24  S26  H14
CONECT      S26    2 C22  C25
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C16
CONECT      H11    1 N3
CONECT      H12    1 C18
CONECT      H13    1 O21
CONECT      H14    1 C25
END   
HET    1YM             44
HETNAM     1YM 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-
HETNAM   2 1YM thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid
FORMUL      1YM    C18 H14 F3 N5 O3 S1

RESIDUE   1YP     47
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N1   H4   H5
CONECT      C3     3 N1   O1   N2
CONECT      N6     3 C15  N5   H6
CONECT      C7     3 C8   C9   C6
CONECT      C8     3 C7   N3   H7
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N4   H9
CONECT      C13    3 C9   N4   H10
CONECT      C14    3 C11  N5   O3
CONECT      C15    3 N6   O2   O3
CONECT      C16    3 C6   N7   S1
CONECT      C19    4 C17  F1   F2   F3
CONECT      N1     3 C2   C3   H11
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   H12
CONECT      C4     3 N2   C5   N3
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C7   C16  C5
CONECT      N3     2 C8   C4
CONECT      N4     2 C12  C13
CONECT      N5     2 N6   C14
CONECT      O2     1 C15
CONECT      O3     2 C14  C15
CONECT      N7     2 C16  C17
CONECT      C17    3 C19  N7   C18
CONECT      C18    3 C17  S1   H14
CONECT      S1     2 C16  C18
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 N1
CONECT      H12    1 N2
CONECT      H13    1 C5
CONECT      H14    1 C18
END   
HET    1YP             47
HETNAM     1YP 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-
HETNAM   2 1YP 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin
HETNAM   3 1YP -6-yl}urea
FORMUL      1YP    C19 H14 F3 N7 O3 S1

RESIDUE   1YS     70
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   F68  F69  F70
CONECT      F68    1 C67
CONECT      F69    1 C67
CONECT      F70    1 C67
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
END   
HET    1YS             70
HETNAM     1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf
HETNAM   2 1YS luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami
HETNAM   3 1YS no]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YS    C26 H31 F7 N2 O3 S1

RESIDUE   1YT     74
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   O70  H34  H35
CONECT      O70    2 C67  C71
CONECT      C71    4 O70  H36  H37  H38
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
CONECT      H34    1 C67
CONECT      H35    1 C67
CONECT      H36    1 C71
CONECT      H37    1 C71
CONECT      H38    1 C71
END   
HET    1YT             74
HETNAM     1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-triflu
HETNAM   2 1YT oro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbe
HETNAM   3 1YT nzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YT    C27 H36 F4 N2 O4 S1

RESIDUE   1YU     70
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C67  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N64
CONECT      C10    3 C9   C11  F63
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O61  H7
CONECT      C23    4 C21  C25  N33  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    3 C25  C29  O32
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      N33    3 C23  C35  H14
CONECT      C35    4 N33  C38  H16  H17
CONECT      C38    3 C35  C39  C46
CONECT      C39    3 C38  C41  H18
CONECT      C41    3 C39  C42  C48
CONECT      C42    3 C41  C44  H19
CONECT      C44    3 C42  C46  H20
CONECT      C46    3 C38  C44  H21
CONECT      C48    4 C41  C49  C53  C57
CONECT      C49    4 C48  H22  H23  H24
CONECT      C53    4 C48  H25  H26  H27
CONECT      C57    4 C48  H28  H29  H30
CONECT      O61    2 C21  H31
CONECT      F63    1 C10
CONECT      N64    3 C9   H32  H33
CONECT      C67    4 C5   F68  F69  F70
CONECT      F68    1 C67
CONECT      F69    1 C67
CONECT      F70    1 C67
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H14    1 N33
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C39
CONECT      H19    1 C42
CONECT      H20    1 C44
CONECT      H21    1 C46
CONECT      H22    1 C49
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C53
CONECT      H26    1 C53
CONECT      H27    1 C53
CONECT      H28    1 C57
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 N64
CONECT      H33    1 N64
END   
HET    1YU             70
HETNAM     1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf
HETNAM   2 1YU luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami
HETNAM   3 1YU no]tetrahydro-2H-thiopyran-4-ol 1-oxide
FORMUL      1YU    C26 H31 F7 N2 O3 S1

RESIDUE   1YV     46
CONECT      O23    1 S24
CONECT      S24    4 O23  O22  C18  N21
CONECT      O22    1 S24
CONECT      C18    4 S24  C2   C1   H1
CONECT      C2     4 C18  H2   H3   H4
CONECT      C1     4 C18  H5   H6   H7
CONECT      N21    3 S24  C12  H8
CONECT      C12    4 N21  C19  H9   H10
CONECT      C19    4 C12  C3   C17  H11
CONECT      C3     4 C19  H12  H13  H14
CONECT      C17    3 C19  C10  C11
CONECT      C10    3 C17  C8   H15
CONECT      C11    3 C17  C9   H16
CONECT      C9     3 C11  C16  H17
CONECT      C16    3 C9   C8   C15
CONECT      C8     3 C10  C16  H18
CONECT      C15    3 C16  C6   C7
CONECT      C6     3 C15  C4   H19
CONECT      C7     3 C15  C5   H20
CONECT      C5     3 C7   C14  H21
CONECT      C14    3 C5   C4   C13
CONECT      C4     3 C6   C14  H22
CONECT      C13    2 C14  N20
CONECT      N20    1 C13
CONECT      H1     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N21
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C19
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 C10
CONECT      H16    1 C11
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C5
CONECT      H22    1 C4
END   
HET    1YV             46
HETNAM     1YV N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo
HETNAM   2 1YV namide
FORMUL      1YV    C19 H22 N2 O2 S1

RESIDUE   1YW     42
CONECT      O21    1 C22
CONECT      C22    3 O21  C20  N19
CONECT      C20    4 C22  H1   H2   H3
CONECT      N19    3 C22  C18  H4
CONECT      C18    4 N19  C17  H5   H6
CONECT      C17    4 C18  O8   C9   H7
CONECT      O8     2 C17  N10
CONECT      C9     4 C17  C6   H8   H9
CONECT      C6     3 C9   N10  C4
CONECT      N10    2 O8   C6
CONECT      C4     3 C6   C2   C5
CONECT      C2     3 C4   C1   H10
CONECT      C5     3 C4   C3   H11
CONECT      C3     3 C5   F7   C11
CONECT      F7     1 C3
CONECT      C11    3 C3   C1   N15
CONECT      C1     3 C2   C11  H12
CONECT      N15    3 C11  C13  C14
CONECT      C13    4 N15  C12  H13  H14
CONECT      C14    4 N15  C16  H15  H16
CONECT      C16    4 C14  C12  H17  H18
CONECT      C12    4 C13  C16  H19  H20
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 N19
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C17
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C2
CONECT      H11    1 C5
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C12
CONECT      H20    1 C12
END   
HET    1YW             42
HETNAM     1YW N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dih
HETNAM   2 1YW ydro-1,2-oxazol-5-yl}methyl)acetamide
FORMUL      1YW    C16 H20 F1 N3 O2

RESIDUE   1YX     56
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   S1   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C4   H8
CONECT      C4     4 N1   C5   H9   H10
CONECT      C5     4 C4   C6   O3   H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     3 C6   N2   C8
CONECT      N2     2 C7   O3
CONECT      O3     2 C5   N2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C9   C11  H15
CONECT      C11    3 C10  C12  N3
CONECT      C12    3 C11  C13  F1
CONECT      C13    3 C8   C12  H16
CONECT      F1     1 C12
CONECT      N3     3 C11  C14  C17
CONECT      C14    4 N3   C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  N4   H21
CONECT      C17    4 N3   C16  H22  H23
CONECT      N4     3 C16  C18  H24
CONECT      C18    3 N4   O4   C19
CONECT      O4     1 C18
CONECT      C19    4 C18  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N1
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 N4
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C19
END   
HET    1YX             56
HETNAM     1YX N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)am
HETNAM   2 1YX ino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolid
HETNAM   3 1YX in-3-yl]acetamide
FORMUL      1YX    C19 H27 F1 N4 O4 S1

RESIDUE   1YY     65
CONECT      C22    4 C21  H1   H2   H3
CONECT      C21    4 C22  C20  N3   H4
CONECT      C20    4 C21  O4   H5   H6
CONECT      O4     2 C20  C19
CONECT      C19    4 O4   C18  H7   H8
CONECT      C18    4 C19  N3   H9   H10
CONECT      N3     3 C21  C18  C5
CONECT      C5     4 N3   C3   H12  H13
CONECT      C3     4 C5   C2   N2   H14
CONECT      C2     4 C3   N1   H15  H16
CONECT      N1     3 C2   S1   C1
CONECT      S1     4 N1   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   S2
CONECT      C7     3 C6   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   S2   H19
CONECT      S2     2 C6   C9
CONECT      C1     4 N1   C4   H20  H21
CONECT      C4     4 C1   N2   H22  H23
CONECT      N2     3 C3   C4   C10
CONECT      C10    3 N2   C15  C11
CONECT      C15    3 C10  C14  H24
CONECT      C14    3 C15  C13  H25
CONECT      C11    3 C10  C12  H26
CONECT      C12    3 C11  C13  H27
CONECT      C13    3 C14  C12  C16
CONECT      C16    4 C13  C23  C17  O3
CONECT      C23    4 C16  F2   F3   F1
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      F1     1 C23
CONECT      C17    4 C16  H28  H29  H30
CONECT      O3     2 C16  H31
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C22
CONECT      H4     1 C21
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C2
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C15
CONECT      H25    1 C14
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 O3
END   
HET    1YY             65
HETNAM     1YY (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpho
HETNAM   2 1YY lin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-y
HETNAM   3 1YY l]phenyl}propan-2-ol
FORMUL      1YY    C23 H30 F3 N3 O4 S2

RESIDUE   1Z0     77
CONECT      N      3 C3   C1   H
CONECT      C3     4 N    C    C'   H3
CONECT      C      3 C3   O    N1
CONECT      O      1 C
CONECT      C'     4 C3   C1' H'C1 H'C2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C1     4 N   H1C1 H1C2 H1C3
CONECT      N1     3 C    CA   CD
CONECT      CA     4 N1   C2   CB   HA
CONECT      C2     3 CA   O1   N2
CONECT      O1     1 C2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C2   CA1  H1
CONECT      CA1    4 N2   CB1  C4   HA1
CONECT      CB1    4 CA1  CG1  HB1 HB21
CONECT      CG1    4 CB1  CD1  HG1 HG21
CONECT      CD1    4 CG1  NE   HD1 HD21
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N5     2 C5   C61
CONECT      S5     2 C5   C62
CONECT      C5     3 N5   S5   C4
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  C11
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C11    3 C64  O11  O2
CONECT      O11    1 C11
CONECT      O2     2 C11 HO21
CONECT      O3     1 C4
CONECT      C4     3 CA1  C5   O3
CONECT      H      1 N
CONECT      H3     1 C3
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT      HG1    1 CG1
CONECT     HG21    1 CG1
CONECT      HD1    1 CD1
CONECT     HD21    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     HO21    1 O2
END   
HET    1Z0             77
HETSYN     1Z0 RWJ-51438
HETNAM     1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6
HETNAM   2 1Z0 -carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolin
HETNAM   3 1Z0 amide
FORMUL      1Z0    C29 H35 N7 O5 S1

RESIDUE   1Z1    104
CONECT      N      3 CA   C    HN1
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  HD1  HD2  HD3
CONECT      N1     3 CA1  C1  HN11
CONECT      CA1    4 N1   CB1  CH   HA
CONECT      CB1    4 CA1  CG   HB1  HB2
CONECT      CG     4 CB1 CD11  CD2  HG
CONECT     CD11    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA1  OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 N    CM   O
CONECT      O      1 C
CONECT      N2     3 CA2  C3   H
CONECT      CA2    4 N2   C1   CB2  HA3
CONECT      C1     3 N1   CA2  O1
CONECT      O1     1 C1
CONECT      CB2    4 CA2  CG3 HB21  HB3
CONECT      CG3    4 CB2  CD   HG2  HG3
CONECT      CD     4 CG3  CE  HD24 HD31
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C2   HZ1
CONECT      C2     3 NZ   S    N3
CONECT      S      1 C2
CONECT      N3     3 C2   CM1  HN
CONECT      CM1    4 N3  HM11 HM21  HM3
CONECT      N4     3 CA3  S1   H1
CONECT      CA3    4 N4   C3   CB3  HA4
CONECT      C3     3 N2   CA3  O2
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG4 HB22 HB31
CONECT      CG4    3 CB3 CD12 CD21
CONECT     CD12    3 CG4  CE1 HD14
CONECT     CD21    3 CG4  CE2 HD25
CONECT      CE1    3CD12  CZ   HE1
CONECT      CE2    3CD21  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ
CONECT      S1     4 N4   O11  O21  N5
CONECT      O11    1 S1
CONECT      O21    1 S1
CONECT      N5     3 S1   C11  C21
CONECT      C11    4 N5   H11  H12  H13
CONECT      C21    4 N5   H21  H22  H23
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT     HN11    1 N1
CONECT      HA     1 CA1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HG     1 CG
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H      1 N2
CONECT      HA3    1 CA2
CONECT     HB21    1 CB2
CONECT      HG2    1 CG3
CONECT      HG3    1 CG3
CONECT     HD24    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HN     1 N3
CONECT     HM11    1 CM1
CONECT     HM21    1 CM1
CONECT      HM3    1 CM1
CONECT      H1     1 N4
CONECT      HA4    1 CA3
CONECT     HB22    1 CB3
CONECT     HB31    1 CB3
CONECT     HD14    1CD12
CONECT     HD25    1CD21
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      HB3    1 CB2
CONECT     HD31    1 CD
END   
HET    1Z1            104
HETNAM     1Z1 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydro
HETNAM   2 1Z1 xy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-o
HETNAM   3 1Z1 xobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
FORMUL      1Z1    C32 H57 N7 O6 S2

RESIDUE   1Z7     92
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C1   CB1  HA
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      CB1    4 CA1 CG11 CG21  HB1
CONECT     CG11    4 CB1 HG14 HG15 HG16
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      N1     3 C1   CA2  H1
CONECT      CA2    4 N1   C2   CB2  HA3
CONECT      C2     3 CA2  O2   N2
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG12 CG22  HB2
CONECT     CG12    4 CB2 HG17 HG18 HG19
CONECT     CG22    4 CB2 HG27 HG28 HG29
CONECT      CA3    4 CB3  N2   P    HA4
CONECT      CB3    4 CA3  CG  HB11 HB21
CONECT      CG     4 CB3  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C2   CA3  HN1
CONECT      P      4 CA3  O11  O21  OP
CONECT      O11    1 P
CONECT      O21    2 P    HO2
CONECT      CA4    4 CB4  C3   OP   HA5
CONECT      CB4    4 CA4  CG3 HB12 HB22
CONECT      CG3    3 CB4 CD11 CD21
CONECT     CD11    3 CG3  CE1  HD1
CONECT     CD21    3 CG3  CE2  HD2
CONECT      CE1    3CD11  CZ   HE1
CONECT      CE2    3CD21  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C3     3 CA4  OS   O3
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA4
CONECT      OS     2 C3   CS
CONECT      O3     1 C3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB1    1 CB1
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT      HB2    1 CB2
CONECT     HG17    1CG12
CONECT     HG18    1CG12
CONECT     HG19    1CG12
CONECT     HG27    1CG22
CONECT     HG28    1CG22
CONECT     HG29    1CG22
CONECT      HA4    1 CA3
CONECT     HB11    1 CB3
CONECT     HB21    1 CB3
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N2
xxCONECT      HO2    1 O21
CONECT      HA5    1 CA4
CONECT     HB12    1 CB4
CONECT     HB22    1 CB4
CONECT      HD1    1CD11
CONECT      HD2    1CD21
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    1Z7             92
HETSYN     1Z7 IVA-VAL-VAL-LP(0)FOMe
HETNAM     1Z7 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-ben
HETNAM   2 1Z7 zyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methyl
HETNAM   3 1Z7 butyl}-L-valinamide
FORMUL      1Z7    C30 H50 N3 O8 P1

RESIDUE   1ZB     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB   HA
CONECT      C1     3 CA1  O1   C2
CONECT      O1     1 C1
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C2     3 C1   N3   H11
CONECT      N3     2 C2   N4
CONECT      N4     1 N3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H1     1 N1
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C2
END   
HET    1ZB             32
HETNAM     1ZB N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glyc
HETNAM   2 1ZB inamide
FORMUL      1ZB    C12 H14 N4 O2

RESIDUE   1ZD    122
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C1   CA1  H4
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 CG21  HB1
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N2     3 C2   CA2  H5
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     4 CA2  N3  HC31 HC32
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      N3     3 C3   CA3  H6
CONECT      CA3    4 N3   C4   CB3  HA3
CONECT      C4     3 CA3  O3   N4
CONECT      O3     1 C4
CONECT      CB3    4 CA3  CG3 HB21 HB31
CONECT      CG3    4 CB3  CD2 HG27 HG31
CONECT      CD2    4 CG3  CE1 HD21 HD31
CONECT      CE1    4 CD2 HE11 HE21 HE31
CONECT      N4     3 C4   CA4  H7
CONECT      CA4    4 N4   C5   CB4  HA4
CONECT      C5     3 CA4  O4   N5
CONECT      O4     1 C5
CONECT      CB4    4 CA4  CG4 HB22 HB32
CONECT      CG4    4 CB4  CD3 HG28 HG32
CONECT      CD3    3 CG4  OE1  NE2
CONECT      OE1    1 CD3
CONECT      NE2    3 CD3 HE22 HE23
CONECT      N5     3 C5   CA5  H8
CONECT      CA5    4 N5   C6   CB5  HA5
CONECT      C6     3 CA5  O5   N6
CONECT      O5     1 C6
CONECT      CB5    4 CA5  CG5 HB23 HB33
CONECT      CG5    4 CB5  CD4 HG29 HG33
CONECT      CD4    4 CG5  NE  HD22 HD32
CONECT      NE     3 CD4  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N6     3 C6   HN1  HN2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H4     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H5     1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      H6     1 N3
CONECT      HA3    1 CA3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT     HG27    1 CG3
CONECT     HG31    1 CG3
CONECT     HD21    1 CD2
CONECT     HD31    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE1
CONECT     HE31    1 CE1
CONECT      H7     1 N4
CONECT      HA4    1 CA4
CONECT     HB22    1 CB4
CONECT     HB32    1 CB4
CONECT     HG28    1 CG4
CONECT     HG32    1 CG4
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H8     1 N5
CONECT      HA5    1 CA5
CONECT     HB23    1 CB5
CONECT     HB33    1 CB5
CONECT     HG29    1 CG5
CONECT     HG33    1 CG5
CONECT     HD22    1 CD4
CONECT     HD32    1 CD4
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N6
CONECT      HN2    1 N6
END   
HET    1ZD            122
HETSYN     1ZD Peptide Inhibitor p2/NC
HETNAM     1ZD N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl
HETNAM   2 1ZD }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L
HETNAM   3 1ZD -ornithinamide
FORMUL      1ZD    C35 H68 N11 O8 1+

RESIDUE   1ZG     66
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N
CONECT      O3     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O4   N2
CONECT      O4     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      N2     3 C5   CA2  HN2
CONECT      CA2    4 N2   P    CB2  HA2
CONECT      P      4 CA2  O1P  O2P  OGG
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    3 CB2  CD1  CD2
CONECT      CD1    3 CG3  CE1  HD1
CONECT      CD2    3 CG3  CE2 HD21
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OGG    2 P    H1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      H1     1 OGG
xxCONECT     HOP2    1 O2P
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT      HD1    1 CD1
CONECT     HD21    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    1ZG             66
HETNAM     1ZG N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(o
HETNAM   2 1ZG xido)phosphanyl]-2-phenylethyl}-L-prolinamide
FORMUL      1ZG    C22 H32 N3 O8 P1

RESIDUE   1ZK    121
CONECT      C      3 CA   O    N
CONECT      CA     4 C    O1   HA1  HA2
CONECT      C1     3 C2   C1A  O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  H8
CONECT      C1A    3 C1   C4A  C8
CONECT      O      1 C
CONECT      O1     2 CA   C1
CONECT      N      3 C    CA1  H
CONECT      CA1    4 N    C9   CB   HA
CONECT      C9     3 CA1  O2   N1
CONECT      O2     1 C9
CONECT      CB     4 CA1  CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      N1     3 C9   CA2  H1
CONECT      CA2    4 N1   CB1  CH   HA3
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 CD21  HG
CONECT      CD1    4 CG1 CE11 HD12 HD13
CONECT     CD21    4 CG1  CE2 HD23 HD22
CONECT     CE11    4 CD1  CZ  HE12 HE13
CONECT      CE2    4CD21  CZ  HE23 HE22
CONECT      CZ     4CE11  CE2  HZ2  HZ3
CONECT      CH     4 CA2  OH  CB11  HH
CONECT      OH     2 CH   HO
CONECT     CB11    4 CH   CA'  OB1  HB1
CONECT      CA'    4CB11  CB'  CC   HA'
CONECT      CB'    4 CA' CG11  CG2  HB'
CONECT     CG11    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      OB1    2CB11 HOB1
CONECT      CC     3 CA'  O3   N2
CONECT      O3     1 CC
CONECT      N2     3 CC   CA3  H9
CONECT      CA3    4 N2   CD   CB2  HA4
CONECT      CD     3 CA3  O4   N3
CONECT      O4     1 CD
CONECT      CB2    4 CA3 CG12 CG21  HB
CONECT     CG12    4 CB2 CD11 HG14 HG15
CONECT     CG21    4 CB2 HG24 HG25 HG26
CONECT     CD11    4CG12 HD11 HD14 HD15
CONECT      N3     3 CD   CM   HN1
CONECT      CM     4 N3   C21  HM1  HM2
CONECT      C21    3 CM   C31  N11
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  N11  H61
CONECT      N11    2 C21  C61
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA1
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H1     1 N1
CONECT      HA3    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HB1    1CB11
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1CG11
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOB1    1 OB1
CONECT      H9     1 N2
CONECT      HA4    1 CA3
CONECT      HB     1 CB2
CONECT     HG14    1CG12
CONECT     HG15    1CG12
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1CD11
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT      HN1    1 N3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
END   
HET    1ZK            121
HETSYN     1ZK U75875
HETNAM     1ZK 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihy
HETNAM   2 1ZK droxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmet
HETNAM   3 1ZK hyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphtha
HETNAM   4 1ZK len-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-iu
HETNAM   5 1ZK m
FORMUL      1ZK    C45 H62 N7 O7 1+

RESIDUE   1ZN     53
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C10  H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C4   C8   H11
CONECT      C10    4 C2   C11  C12  H12
CONECT      C11    4 C10  H13  H14  H15
CONECT      C12    3 C10  C13  H16
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H17  H18  H19
CONECT      C15    3 C13  C16  H20
CONECT      C16    3 C15  C17  H21
CONECT      C17    4 C16  N1   C18  H22
CONECT      N1     3 C17  H23  H24
CONECT      C18    4 C17  C19  C20  H25
CONECT      C19    4 C18  H26  H27  H28
CONECT      C20    3 C18  OXT  O3
CONECT      OXT    2 C20  HXT
CONECT      O3     1 C20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 N1
CONECT      H24    1 N1
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      HXT    1 OXT
END   
HET    1ZN             53
HETNAM     1ZN (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-1
HETNAM   2 1ZN 0-phenyldeca-4,6-dienoic acid
FORMUL      1ZN    C20 H29 N1 O3

RESIDUE   1ZQ     33
CONECT      O01    2 C02  H12
CONECT      C02    3 O01  C03  N22
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C13
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H6
CONECT      C13    3 C07  C12  H7
CONECT      C14    3 C06  C15  N22
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C21  H10
CONECT      C21    3 C15  C20  H11
CONECT      N22    2 C02  C14
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 O01
END   
HET    1ZQ             33
HETNAM     1ZQ 5,6-bis(4-fluorophenyl)pyridine-2,3-diol
FORMUL      1ZQ    C17 H11 F2 N1 O2

RESIDUE   1ZT     19
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   OXT
CONECT      O1     1 C1
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C1   HXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    1ZT             19
HETNAM     1ZT N-acetyl-L-cysteine
FORMUL      1ZT    C5 H9 N1 O3 S1

RESIDUE   1ZV     92
CONECT      N      3 CA   C81  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   C1   HG2  HG3
CONECT      C1     3 CG   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C7   CB1  HA1
CONECT      C7     3 CA1  O1   N2
CONECT      O1     1 C7
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD  HG21 HG31
CONECT      CD     4 N1   CG1  HD2  HD3
CONECT      N2     3 C7   CA2  H1
CONECT      CA2    4 N2   C8   CB2  HA2
CONECT      C8     3 CA2  O2   C9
CONECT      O2     1 C8
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2  CD1 HG22 HG32
CONECT      CD1    4 CG2  NE  HD21 HD31
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C9     4 C8   O3   N3   H11
CONECT      O3     2 C9   HO
CONECT      N3     3 C9   C11  HN
CONECT      C11    4 N3   C21 H111  H12
CONECT      C21    4 C11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 C51  C71  H61  H62
CONECT      C71    4 C61  C81  H71  H72
CONECT      C81    4 N    C71  O8   H81
CONECT      O8     2 C81  HO8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H1     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT     HG22    1 CG2
CONECT     HG32    1 CG2
CONECT     HD21    1 CD1
CONECT     HD31    1 CD1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C9
CONECT      HO     1 O3
CONECT      HN     1 N3
CONECT     H111    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H71    1 C71
CONECT      H72    1 C71
CONECT      H81    1 C81
CONECT      HO8    1 O8
END   
HET    1ZV             92
HETNAM     1ZV amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-tr
HETNAM   2 1ZV ioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4
HETNAM   3 1ZV ,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methanim
HETNAM   4 1ZV inium
FORMUL      1ZV    C30 H50 N7 O5 1+

RESIDUE   1ZZ     72
CONECT      P      4 O2   O3   O4   O5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C18  C20
CONECT      O1     1 C12
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C18  C19
CONECT      O2     2 P    C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C20  C21
CONECT      O3     1 P
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C21  C22
CONECT      O4     2 P    HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C22  HN5 HN5A
CONECT      O5     2 P    C13
CONECT      C6     4 C5   C7   H6   H34
CONECT      O6     2 C14  C17
CONECT      C7     4 C6   C8   H7   H36
CONECT      O7     2 C16  HO7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 C15  HO8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 O1   O2   C11
CONECT      C13    4 O5   C14  H13 H13A
CONECT      C14    4 O6   C13  C15  H14
CONECT      C15    4 O8   C14  C16  H15
CONECT      C16    4 O7   C15  C17  H16
CONECT      C17    4 N1   O6   C16  H17
CONECT      C18    3 N1   N2   H18
CONECT      C19    3 N2   C20  C22
CONECT      C20    3 N1   N3   C19
CONECT      C21    3 N3   N4   H21
CONECT      C22    3 N4   N5   C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H6     1 C6
CONECT      H34    1 C6
CONECT      H7     1 C7
CONECT      H36    1 C7
END   
HET    1ZZ             72
HETNAM     1ZZ 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
FORMUL      1ZZ    C22 H36 N5 O8 P1

RESIDUE   200     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CL
CONECT      CL     1 CZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    200             23
HETNAM     200 4-CHLORO-L-PHENYLALANINE
FORMUL      200    C9 H10 Cl1 N1 O2

RESIDUE   201     39
CONECT      C4     3 C2   C6   C5
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C2   C1   C23
CONECT      C1     3 C3   C7   H1
CONECT      C7     3 C1   C6   C11
CONECT      C6     3 C4   C7   H6
CONECT      C23    3 C3   C8   C9
CONECT      C8     3 C23  C12  H8
CONECT      C12    3 C8   C16  H12
CONECT      C16    3 C12  C13  C17
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C23  C13  H9
CONECT      C17    3 C16  C19  C18
CONECT      C19    3 C17  C22  H19
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C17  C20  H18
CONECT      C5     3 C4   O1   O2
CONECT      C11    3 C7   O3   N1
CONECT      O3     1 C11
CONECT      N1     3 C11 HN11 HN12
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
END   
HET    201             39
HETSYN     201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC
HETSYN   2 201 ID
HETNAM     201 3-AMIDO-5-BIPHENYL-BENZOIC ACID
FORMUL      201    C20 H15 N1 O3

RESIDUE   202      5
CONECT      BR     3 O1   O2   O3
CONECT      O1     2 BR   H1
CONECT      O2     1 BR
CONECT      O3     1 BR
CONECT      H1     1 O1
END   
HET    202              5
HETNAM     202 BROMIC ACID
FORMUL      202    Br1 H1 O3

RESIDUE   203     16
CONECT      O19    1 C18
CONECT      C18    3 O19  N17  C13
CONECT      N17    3 C18  S16  H17
CONECT      C13    3 C18  C14  N12
CONECT      C14    3 C13  N15  N10
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N17  N15  O20  O21
CONECT      O20    1 S16
CONECT      O21    1 S16
CONECT      N10    2 C14  C11
CONECT      C11    3 N10  N12  H11
CONECT      N12    3 C13  C11  H12
CONECT      H17    1 N17
CONECT      H15    1 N15
CONECT      H11    1 C11
CONECT      H12    1 N12
END   
HET    203             16
HETNAM     203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,
HETNAM   2 203 2-DIOXIDE
FORMUL      203    C4 H4 N4 O3 S1

RESIDUE   204     22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   O3   H21  H22
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C12
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 C6   N11  O13
CONECT      O13    2 C12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 O13
END   
HET    204             22
HETNAM     204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST
HETNAM   2 204 ER
FORMUL      204    C7 H9 N3 O3

RESIDUE   205     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N17
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C18
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   O17
CONECT      C11    3 C10  C12 CL17
CONECT      C10    3 C11  C8   C15
CONECT      C8     3 C10  O17  N17
CONECT      C12    3 C11  C13  H12
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14 CL16
CONECT      C18    3 C5   O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O17    2 C3   C8
CONECT      N17    2 C2   C8
CONECT     CL16    1 C15
CONECT     CL17    1 C11
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H19    1 O19
END   
HET    205             27
HETNAM     205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI
HETNAM   2 205 D
FORMUL      205    C14 H7 Cl2 N1 O3

RESIDUE   207     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    207             36
HETNAM     207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE
FORMUL      207    C13 H18 N4 O1

RESIDUE   208     54
CONECT      C30    4 C28 H301 H302 H303
CONECT      C28    4 C30  O25 H281 H282
CONECT      O25    2 C28  C15
CONECT      C15    4 O25  C13  C19  H15
CONECT      C13    3 C15  O22  O20
CONECT      O22    2 C13 HO22
CONECT      O20    1 C13
CONECT      C19    4 C15  C18 H191 H192
CONECT      C18    3 C19  C21  C17
CONECT      C21    3 C18  C14  H21
CONECT      C17    3 C18  C11  H17
CONECT      C11    3 C17  C12  C8
CONECT      C12    3 C11  C10  H12
CONECT      C10    3 C12  N4   H10
CONECT      C8     3 C11  C14  N4
CONECT      C14    3 C21  C8   H14
CONECT      N4     3 C10  C8   C9
CONECT      C9     4 N4   C3   H91  H92
CONECT      C3     3 C9   C7   N2
CONECT      C7     3 C3   C26  O5
CONECT      C26    4 C7  H261 H262 H263
CONECT      O5     2 C7   C1
CONECT      N2     2 C3   C1
CONECT      C1     3 O5   N2   C6
CONECT      C6     3 C1   C16  C24
CONECT      C16    3 C6  CL23  C27
CONECT     CL23    1 C16
CONECT      C27    3 C16  C31  H27
CONECT      C31    3 C27  C29  H31
CONECT      C29    3 C31  C24  H29
CONECT      C24    3 C6   C29  H24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H15    1 C15
CONECT     HO22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H24    1 C24
END   
HET    208             54
HETNAM     208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL
HETNAM   2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID
FORMUL      208    C24 H23 Cl1 N2 O4

RESIDUE   209     23
CONECT      N1     3 C2   C6   C15
CONECT      C2     3 N1   C3   O20
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N1   N5   O19
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C4   C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      C11    4 N5  H111 H112 H113
CONECT      C15    4 N1  H151 H152 H153
CONECT      O19    1 C6
CONECT      O20    1 C2
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    209             23
HETNAM     209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
FORMUL      209    C7 H9 N5 O2

RESIDUE   20A     53
CONECT      O14    1 C8
CONECT      C8     3 O14  N5   C3
CONECT      N5     3 C8   C18  HN5
CONECT      C18    4 N5   C22  H18 H18A
CONECT      C22    3 C18  C24  C25
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C4   H26
CONECT      C4     3 C26  C27  H4
CONECT      C27    3 C4   C25  H27
CONECT      C25    3 C22  C27  H25
CONECT      C3     3 C8   C7   C1
CONECT      C7     3 C3   N11  H7
CONECT      N11    2 C7   C13
CONECT      C13    3 N11  N10  C2
CONECT      N10    3 C13  C17  N12
CONECT      C17    4 N10  C21  H17 H17A
CONECT      C21    4 C17  H21 H21A H21B
CONECT      N12    2 N10  C6
CONECT      C2     3 C13  C6   C1
CONECT      C6     3 N12  C2   H6
CONECT      C1     3 C3   C2   N4
CONECT      N4     3 C1   C9   HN4
CONECT      C9     4 N4   C15  C16  H9
CONECT      C15    4 C9   C19  H15 H15A
CONECT      C19    4 C15  O23  H19 H19A
CONECT      O23    2 C19  C20
CONECT      C20    4 O23  C16  H20 H20A
CONECT      C16    4 C9   C20  H16 H16A
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H4     1 C4
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    20A             53
HETSYN     20A N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-p
HETSYN   2 20A yrazolo[3,4-b]pyridine-5-carboxamide
HETNAM     20A 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylami
HETNAM   2 20A no)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
FORMUL      20A    C21 H25 N5 O2

RESIDUE   20B     28
CONECT      CAM    3 CAL  CAK  H1
CONECT      CAL    3 CAM  OAR  CAP
CONECT      OAR    2 CAL  H2
CONECT      CAP    3 CAL  CAO  H3
CONECT      CAO    3 CAP  CAN  H4
CONECT      CAN    3 CAO  CAK  H5
CONECT      CAK    3 CAM  CAN  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAA  CAC  H7
CONECT      CAC    3 CAB  CAD  H8
CONECT      CAD    3 CAC  CAE  H9
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  H10
CONECT      H1     1 CAM
CONECT      H2     1 OAR
CONECT      H3     1 CAP
CONECT      H4     1 CAO
CONECT      H5     1 CAN
CONECT      H6     1 CAA
CONECT      H7     1 CAB
CONECT      H8     1 CAC
CONECT      H9     1 CAD
CONECT      H10    1 CAH
END   
HET    20B             28
HETSYN     20B 3'-hydroxyflavone
HETNAM     20B 2-(3-hydroxyphenyl)-4H-chromen-4-one
FORMUL      20B    C15 H10 O3

RESIDUE   20C     33
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     3 C5   N8   O12
CONECT      N8     3 C7   C9   C10
CONECT      C9     3 C6   N8   O11
CONECT      C10    3 N8   C14  C18
CONECT      O11    1 C9
CONECT      O12    1 C7
CONECT      C13    4 C1   H13 H13A H13B
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C10  C17  H18
CONECT      O19    2 C17 HO19
CONECT      C20    3 C16  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20 HO22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     HO19    1 O19
CONECT     HO22    1 O22
END   
HET    20C             33
HETSYN     20C 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindo
HETSYN   2 20C l-2-yl)benzoic acid
HETNAM     20C 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol
HETNAM   2 20C -2-yl)benzoic acid
FORMUL      20C    C16 H11 N1 O5

RESIDUE   20D     27
CONECT      CAJ    3 CAG  CAI  H1
CONECT      CAG    3 CAJ  OAK  CAF
CONECT      OAK    1 CAG
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H2
CONECT      CAB    3 CAA  CAC  H3
CONECT      CAC    3 CAB  CAD  H4
CONECT      CAD    3 CAC  CAE  H5
CONECT      CAE    3 CAF  CAD  OAH
CONECT      OAH    2 CAE  CAI
CONECT      CAI    3 CAJ  OAH  CAL
CONECT      CAL    3 CAI  CAM  CAQ
CONECT      CAM    3 CAL  CAN  H6
CONECT      CAN    3 CAM  CAO  H7
CONECT      CAO    3 CAN  FAR  CAP
CONECT      FAR    1 CAO
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAL  CAP  H9
CONECT      H1     1 CAJ
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
END   
HET    20D             27
HETSYN     20D 4'-fluoroflavone
HETNAM     20D 2-(4-fluorophenyl)-4H-chromen-4-one
FORMUL      20D    C15 H9 F1 O2

RESIDUE   20E     78
CONECT      C19    4 C10 H191 H192 H193
CONECT      C10    4 C19  C1   C5   C9
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C10  C4   C6   H5
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C10  C8   C11  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C14  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C8   C13  O14  C15
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  O20  C21  C22
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O25    2 C25 HO25
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HO25    1 O25
END   
HET    20E             78
HETSYN     20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e
HETSYN   2 20E n-6- one
HETNAM     20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol
HETNAM   2 20E est-7-en-6-one
FORMUL      20E    C27 H44 O7

RESIDUE   20F     38
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N26
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  F13
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C07  C11  H6
CONECT      F13    1 C10
CONECT      C14    3 C06  C15  N26
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H9
CONECT      C20    3 C15  C19  H10
CONECT      C21    3 C18  N22  N25
CONECT      N22    3 C21  N23  H11
CONECT      N23    2 N22  N24
CONECT      N24    2 N23  N25
CONECT      N25    2 C21  N24
CONECT      N26    3 C02  C14  H12
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 N22
CONECT      H12    1 N26
END   
HET    20F             38
HETNAM     20F 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phe
HETNAM   2 20F nyl]pyridin-2(1H)-one
FORMUL      20F    C18 H12 F1 N5 O2

RESIDUE   20G     47
CONECT      CL1    1 C02
CONECT      CL2    1 C04
CONECT      C02    3 CL1  C03  C25
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 CL2  C03  C06
CONECT      C06    3 C04  O07  C24
CONECT      O07    2 C06  C08
CONECT      C08    4 O07  C09  H08 H08A
CONECT      C09    3 C08  N10  O23
CONECT      N10    3 C09  C11  C22
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  C21  H13
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O20
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  S19  H18 H18A
CONECT      S19    2 C18 HS19
CONECT      O20    1 C15
CONECT      C21    4 C13  C22  H21 H21A
CONECT      C22    4 N10  C21  H22 H22A
CONECT      O23    1 C09
CONECT      C24    3 C06  C25  H24
CONECT      C25    3 C02  C24  H25
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H11A    1 C11
CONECT     H21A    1 C21
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H12A    1 C12
CONECT     H22A    1 C22
CONECT      H03    1 C03
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H08    1 C08
CONECT      H18    1 C18
CONECT     H08A    1 C08
CONECT     H18A    1 C18
CONECT     HS19    1 S19
END   
HET    20G             47
HETNAM     20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sul
HETNAM   2 20G fanylbutanamide
FORMUL      20G    C17 H22 Cl2 N2 O3 S1

RESIDUE   20H     44
CONECT      CL1    1 C02
CONECT      CL2    1 C22
CONECT      C02    3 CL1  C03  C24
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  O06  C22
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08  H07 H07A
CONECT      C08    3 C07  N09  O21
CONECT      N09    3 C08  C10  C20
CONECT      C10    4 N09  C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C19  H12
CONECT      C13    3 C12  N14  O18
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  S17  H16 H16A
CONECT      S17    2 C16 HS17
CONECT      O18    1 C13
CONECT      C19    4 C12  C20  H19 H19A
CONECT      C20    4 N09  C19  H20 H20A
CONECT      O21    1 C08
CONECT      C22    3 CL2  C05  C24
CONECT      C24    3 C02  C22  H24
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H10A    1 C10
CONECT     H20A    1 C20
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HN14    1 N14
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS17    1 S17
END   
HET    20H             44
HETNAM     20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)pipe
HETNAM   2 20H ridine-4-carboxamide
FORMUL      20H    C16 H20 Cl2 N2 O3 S1

RESIDUE   20J     21
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   N3   N13
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   S10
CONECT      S10    4 C9   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 C2   S10  H7
CONECT      CL1    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 N13
END   
HET    20J             21
HETNAM     20J 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide
FORMUL      20J    C8 H7 Cl1 N2 O2 S1

RESIDUE   20K     42
CONECT      S      2 C2   C5
CONECT      CL     1 C16
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C3
CONECT      C2     3 S    C1   N1
CONECT      N2     2 C8   C9
CONECT      C3     3 N1   C4   C5
CONECT      N3     3 C9   C10  HN3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N4     3 C13  C14  C15
CONECT      C5     3 S    C3   C6
CONECT      N5     2 C6   C9
CONECT      C6     3 C5   N5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   N3   N5
CONECT      C10    3 N3   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C16
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 N4   H15 H15A H15B
CONECT      C16    3 CL   C13  C17
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
END   
HET    20K             42
HETNAM     20K 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimid
HETNAM   2 20K in-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
FORMUL      20K    C17 H18 Cl1 N5 S1

RESIDUE   20L     29
CONECT      N13    4 C15  H19  H29  H39
CONECT      C15    4 N13  C23  H51  H52
CONECT      C22    3 C21  C17  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  O10
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  H17
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O10
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O10    2 C19  C26
CONECT      H19    1 N13
CONECT      H29    1 N13
CONECT      H39    1 N13
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT      H51    1 C15
CONECT      H52    1 C15
END   
HET    20L             29
HETNAM     20L (4-phenoxyphenyl)methylazanium
FORMUL      20L    C13 H14 N1 O1 1+

RESIDUE   20M     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S21
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H5   H6
CONECT      N8     3 C7   C9   H7
CONECT      C9     3 N8   N10  N20
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  N14  H9
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H10
CONECT      C16    3 C11  C15  S17
CONECT      S17    4 C16  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 C9   S17  H11
CONECT      S21    4 C3   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C25  C29
CONECT      C25    4 N24  C26  H12  H13
CONECT      C26    4 C25  C27  H14  H15
CONECT      C27    4 C26  C28  N30  H16
CONECT      C28    4 C27  C29  H17  H18
CONECT      C29    4 N24  C28  H19  H20
CONECT      N30    3 C27  C31  C34
CONECT      C31    4 N30  C32  H22  H23
CONECT      C32    4 C31  C33  H24  H25
CONECT      C33    4 C32  C34  H26  H27
CONECT      C34    4 N30  C33  H28  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N8
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 N20
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C33
CONECT      H28    1 C34
CONECT      H29    1 C34
END   
HET    20M             62
HETNAM     20M N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzy
HETNAM   2 20M l)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxid
HETNAM   3 20M e
FORMUL      20M    C22 H28 N6 O4 S2

RESIDUE   20N     30
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      N11    3 C8   C12  H9
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C15  C16  H10
CONECT      C15    4 C14  C16  H11  H12
CONECT      C16    4 C14  C15  H13  H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 N11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
END   
HET    20N             30
HETNAM     20N N-[4-(acetylamino)phenyl]cyclopropanecarboxamide
FORMUL      20N    C12 H14 N2 O2

RESIDUE   20O     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      S7     4 C4   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      N16    3 C13  C17  H10
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H11
CONECT      C20    4 C19  C21  H12  H13
CONECT      C21    4 C19  C20  C22  H14
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  N26  H17
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
END   
HET    20O             45
HETNAM     20O (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cy
HETNAM   2 20O clopropanecarboxamide
FORMUL      20O    C21 H18 N2 O3 S1

RESIDUE   20P     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     4 C4   C9   C10  H6
CONECT      C9     4 C7   C10  H7   H8
CONECT      C10    4 C7   C9   C12  H9
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H10
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  N18  H12
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H13
CONECT      C20    3 C15  C19  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 N14
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C19
CONECT      H14    1 C20
END   
HET    20P             32
HETNAM     20P (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamid
HETNAM   2 20P e
FORMUL      20P    C15 H14 N2 O1

RESIDUE   20R     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      S7     4 C4   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      C16    4 C13  N17  H10  H11
CONECT      N17    3 C16  C18  H12
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C29
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  N24  H14
CONECT      N24    3 C23  N25  H15
CONECT      N25    2 N24  C27
CONECT      C27    3 C22  N25  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 C20  N28  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 N17
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 N24
CONECT      H16    1 C29
END   
HET    20R             44
HETNAM     20R N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine
HETNAM   2 20R -5-carboxamide
FORMUL      20R    C20 H16 N4 O3 S1

RESIDUE   20S     68
CONECT      C4     3 C7   O17  O7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  H4   H11
CONECT      C12    4 C11  C31  H5   H12
CONECT      C1     4 C2   O2   C17  H1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   C13  O5   H3
CONECT      C13    4 C3   O2   C18  O6
CONECT      O2     2 C1   C13
CONECT      O4     2 C2   HO4
CONECT      C17    4 C1   O1  H171 H172
CONECT      O1     2 C17  HO1
CONECT      C18    4 C13  O3  H181 H182
CONECT      O3     2 C18  HO3
CONECT      O5     2 C3   HO5
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C27 HO11
CONECT      O13    2 C16 HO13
CONECT      O15    2 C21  C29
CONECT      O6     2 C13  C21
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C4   C32
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 C11
CONECT      H11    1 C11
CONECT      H5     1 C12
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    20S             68
HETNAM     20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO
HETNAM   2 20S SIDE
FORMUL      20S    C20 H36 O12

RESIDUE   20T     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C46
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   S7
CONECT      C6     3 C1   C5   H4
CONECT      S7     4 C5   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    4 C13  N17  H9   H10
CONECT      N17    3 C16  C18  H11
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  C22  H12
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  N24  H13
CONECT      N24    2 C23  N25
CONECT      N25    3 N24  C26  C29
CONECT      C26    3 C22  N25  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 C20  N27  H14
CONECT      C29    4 N25  C31  O37  H15
CONECT      C31    4 C29  C33  O45  H16
CONECT      C33    4 C31  C35  O44  H17
CONECT      C35    4 C33  O37  C38  H18
CONECT      O37    2 C29  C35
CONECT      C38    4 C35  O39  H19  H20
CONECT      O39    2 C38  P40
CONECT      P40    4 O39  O41  O42  O43
CONECT      O41    2 P40  H21
CONECT      O42    2 P40  H22
CONECT      O43    1 P40
CONECT      O44    2 C33  H23
CONECT      O45    2 C31  H24
CONECT      C46    4 C3   F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 N17
CONECT      H12    1 C21
CONECT      H13    1 C23
CONECT      H14    1 C28
CONECT      H15    1 C29
CONECT      H16    1 C31
CONECT      H17    1 C33
CONECT      H18    1 C35
CONECT      H19    1 C38
CONECT      H20    1 C38
xxCONECT      H21    1 O41
xxCONECT      H22    1 O42
CONECT      H23    1 O44
CONECT      H24    1 O45
END   
HET    20T             69
HETNAM     20T 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(triflu
HETNAM   2 20T oromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyr
HETNAM   3 20T idine-5-carboxamide
FORMUL      20T    C26 H24 F3 N4 O10 P1 S1

RESIDUE   20X     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C12
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O6   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C6   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O3   C5   H6   H6A
CONECT      O6     2 C3   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    20X             42
HETSYN     20X 4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemi
HETSYN   2 20X carbazone
HETNAM     20X N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbo
HETNAM   2 20X nothioyl)-beta-D-glucopyranosylamine
FORMUL      20X    C14 H18 F1 N3 O5 S1

RESIDUE   20Y     42
CONECT      C14    3 N13  C15  C19
CONECT      C5     3 C6   C10  N4
CONECT      C6     3 C5   C7   H1
CONECT      C11    3 C8   O12  N13
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C5   C9   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C5   C2   H8
CONECT      O12    1 C11
CONECT      N13    3 C14  C11  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C14  C18  N20
CONECT      N20    3 C19  H13  H14
CONECT      C21    3 C16  C22  S25
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  S25  H17
CONECT      S25    2 C21  C24
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N4
CONECT      H9     1 N13
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 N20
CONECT      H14    1 N20
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
END   
HET    20Y             42
HETNAM     20Y 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benz
HETNAM   2 20Y amide
FORMUL      20Y    C19 H17 N3 O2 S1

RESIDUE   20Z     45
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C08 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S29 HN04 HN0B
CONECT      C05    3 C06  C09  S28
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S28
CONECT      C08    3 N02  C16  C20
CONECT      C09    3 C05  C10  O25
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C08  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S29
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C08  C19  H20
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C14  C23  H24
CONECT      O25    1 C09
CONECT      O26    1 S29
CONECT      O27    1 S29
CONECT      S28    2 C05  C07
CONECT      S29    4 N04  C18  O26  O27
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    20Z             45
HETNAM     20Z 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-y
HETNAM   2 20Z l]amino}benzenesulfonamide
FORMUL      20Z    C20 H16 N4 O3 S2

RESIDUE   210     24
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19 H221 H222
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
END   
HET    210             24
HETSYN     210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
HETNAM     210 PAMIDRONATE
FORMUL      210    C3 H11 N1 O7 P2

RESIDUE   211     25
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     4 C2   N1   H11  H12
CONECT      C2     4 O1   C1   H21  H22
CONECT      O3     2 C6   HO3
CONECT      C3     4 C4   N1   H31  H32
CONECT      C4     4 O2   C3   H41  H42
CONECT      C5     4 C6   N1   H51  H52
CONECT      C6     4 O3   C5   H61  H62
CONECT      N1     3 C1   C3   C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    211             25
HETNAM     211 2,2',2''-NITRILOTRIETHANOL
FORMUL      211    C6 H15 N1 O3

RESIDUE   213     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C61
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    1 P55
CONECT      O58    2 P55  H58
CONECT      C61    3 C24  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  P71
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      P71    4 C63  O72  O73  O74
CONECT      O72    1 P71
CONECT      O73    2 P71  H73
CONECT      O74    2 P71  H74
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H58    1 O58
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
xxCONECT      H73    1 O73
xxCONECT      H74    1 O74
END   
HET    213             76
HETNAM     213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(
HETNAM   2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-
HETNAM   3 213 3-YLPHOSPHONIC ACID
FORMUL      213    C34 H29 F2 N3 O6 P2

RESIDUE   214     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C71    4 C67 H711 H712 H713
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  C71  N66
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
END   
HET    214             84
HETNAM     214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET
HETNAM   3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      214    C38 H32 F2 N4 O6 P2

RESIDUE   215     61
CONECT      C3     3 C8   C2   N4
CONECT      C5     3 C6   N4   N1
CONECT      C6     3 C5   C21  C17
CONECT      C21    3 C6   C20  H21
CONECT      C23    4 O22  C24 H231 H232
CONECT      C31    4 C32  C30 H311 H312
CONECT      C32    3 C31  N33  C28
CONECT      O34    2 N33  H34
CONECT      N33    2 C32  O34
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C9   C28
CONECT      C9     3 C29  C8   H9
CONECT      C28    3 C32  C29  C10
CONECT      C10    3 C28  C11  H10
CONECT      C11    3 C10  C8   H11
CONECT      C8     3 C3   C9   C11
CONECT      C2     3 C3   C7   N1
CONECT      C7     3 C2   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  N14  H15
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      N4     2 C3   C5
CONECT      N1     3 C5   C2   HN1
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  O22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C6   C18  H17
CONECT      O22    2 C23  C19
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C27  C26
CONECT      C27    4 N25 H271 H272 H273
CONECT      C26    4 N25 H261 H262 H263
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 O34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    215             61
HETNAM     215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN
HETNAM   2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME
FORMUL      215    C27 H27 N5 O2

RESIDUE   216     60
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N2     3 C1   C3   C21
CONECT      N7     3 C1   C6   C71
CONECT      C1     3 O1   N2   N7
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 N7   C5   C61  H6
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 H231 H232
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C71    4 N7   C72 H711 H712
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72 H731 H732
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H72    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
END   
HET    216             60
HETSYN     216 XK216
HETNAM     216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-
HETNAM   2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      216    C25 H30 N2 O3

RESIDUE   217     20
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    217             20
HETNAM     217 (2S)-HEX-5-ENE-1,2-DIOL
FORMUL      217    C6 H12 O2

RESIDUE   218     38
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C5A    3 C6A  C7A  C4A
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   CM6  C4
CONECT      CM6    4 C5   CM7 HM61 HM62
CONECT      CM7    4 CM6  OM7 HM71 HM72
CONECT      OM7    2 CM7 HOM7
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5A  N4A  N3A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      N3A    2 C2A  C4A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HOM7    1 OM7
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    218             38
HETNAM     218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY
HETNAM   2 218 ETHYL)-2-METHYLPYRIDINIUM
FORMUL      218    C14 H19 N4 O1 1+

RESIDUE   219     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O17  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O19
CONECT      O10    2 P9   C12
CONECT      O11    1 P9
CONECT      C12    4 O10  C21 H121 H122
CONECT      O17    1 C7
CONECT      O19    2 P9   H19
CONECT      C21    4 C12  C24  C28  H21
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C21  C27 H281 H282
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H19    1 O19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    219             39
HETSYN     219 PAS219
HETNAM     219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      219    C14 H19 O5 P1

RESIDUE   21A     38
CONECT      O01    2 C02  H13
CONECT      C02    3 O01  C03  N19
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H2
CONECT      C05    3 C03  C06  H3
CONECT      C06    3 C05  C07  C18
CONECT      C07    3 C06  C08  C17
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C09  C11  C16
CONECT      C11    3 C10  N12  N15
CONECT      N12    3 C11  N13  H6
CONECT      N13    2 N12  N14
CONECT      N14    2 N13  N15
CONECT      N15    2 C11  N14
CONECT      C16    3 C10  C17  H7
CONECT      C17    3 C07  C16  H8
CONECT      C18    3 C06  N19  C20
CONECT      N19    2 C02  C18
CONECT      C20    3 C18  C21  C26
CONECT      C21    3 C20  C22  H9
CONECT      C22    3 C21  C23  H10
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C23  C26  H11
CONECT      C26    3 C20  C25  H12
CONECT      H2     1 O04
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 N12
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C21
CONECT      H10    1 C22
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 O01
END   
HET    21A             38
HETNAM     21A 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridi
HETNAM   2 21A ne-2,3-diol
FORMUL      21A    C18 H12 F1 N5 O2

RESIDUE   21B     41
CONECT      C16    4 N    H1   H2   H3
CONECT      N      3 C16  C15  H4
CONECT      C15    4 N    C14  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C13    3 C14  C4   H10
CONECT      C4     3 C13  C3   C5
CONECT      C3     3 C4   C17  C2
CONECT      C17    3 C3   C18  H11
CONECT      C18    3 C17  C    H12
CONECT      C      3 C18  C1   H13
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H14
CONECT      C9     3 C10  C8   H15
CONECT      C8     3 C9   C7   H16
CONECT      C7     3 C8   C6   H17
CONECT      C6     3 C5   C7   C11
CONECT      C11    4 C6   C12  H18  H19
CONECT      C12    4 C11  C2   H20  H21
CONECT      C2     3 C3   C12  C1
CONECT      C1     3 C    C2   H22
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 N
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C8
CONECT      H17    1 C7
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C1
END   
HET    21B             41
HETSYN     21B 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N
HETSYN   2 21B -methylpropan-1-amine
HETNAM     21B Nortriptyline
FORMUL      21B    C19 H21 N1

RESIDUE   21C     46
CONECT      C13    4 C20  C12  N14 H131
CONECT      C17    4 S15  C18 H171 H172
CONECT      C20    4 C13  C21 H201 H202
CONECT      C21    4 C20  N10 H211 H212
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C25
CONECT      C03    3 C02  CL2  C05
CONECT      CL2    1 C03
CONECT      C05    3 C03  C06 H051
CONECT      C06    3 C05  N07  C23
CONECT      N07    3 C06  C08 H071
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    3 C08  N10  O22
CONECT      N10    3 C21  C09  C11
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13  S15 H141
CONECT      S15    4 C17  N14  O16  O19
CONECT      O16    1 S15
CONECT      C18    4 C17 H182 H183  H2
CONECT      O19    1 S15
CONECT      O22    1 C09
CONECT      C23    3 C06  O24  C25
CONECT      O24    2 C23 H241
CONECT      C25    3 C02  C23 H251
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H051    1 C05
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C18
CONECT     H241    1 O24
CONECT     H251    1 C25
END   
HET    21C             46
HETNAM     21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-
HETNAM   2 21C 4-yl}ethanesulfonamide
FORMUL      21C    C15 H21 Cl2 N3 O4 S1

RESIDUE   21E     42
CONECT      CAI    3 CAL  CAQ  H1
CONECT      CAL    3 CAI  CAT  H2
CONECT      CAT    3 CAL  CAJ  CAU
CONECT      CAJ    3 CAT  CAG  H3
CONECT      CAG    3 CAJ  CAH  H4
CONECT      CAH    3 CAG  CAK  H5
CONECT      CAK    3 CAH  CAU  H6
CONECT      CAU    3 CAT  CAK  NAM
CONECT      NAM    2 CAU  CAQ
CONECT      CAQ    3 CAI  NAM  CAR
CONECT      CAR    3 CAQ  NAN  CAS
CONECT      NAN    2 CAR  NAV
CONECT      NAV    3 NAN  CAW  CAP
CONECT      CAW    4 NAV  CAB  CAC  CAA
CONECT      CAB    4 CAW  H7   H8   H9
CONECT      CAC    4 CAW  H10  H11  H12
CONECT      CAA    4 CAW  H13  H14  H15
CONECT      CAP    3 NAV  NAE  CAS
CONECT      NAE    3 CAP  H16  H17
CONECT      CAS    3 CAR  CAP  CAO
CONECT      CAO    3 CAS  OAF  NAD
CONECT      OAF    1 CAO
CONECT      NAD    3 CAO  H18  H19
CONECT      H1     1 CAI
CONECT      H2     1 CAL
CONECT      H3     1 CAJ
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 NAE
CONECT      H17    1 NAE
CONECT      H18    1 NAD
CONECT      H19    1 NAD
END   
HET    21E             42
HETNAM     21E 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-ca
HETNAM   2 21E rboxamide
FORMUL      21E    C17 H19 N5 O1

RESIDUE   21F     49
CONECT      C13    4 C20  C12  N14 H131
CONECT      C17    4 C16 H171 H172  H1
CONECT      C20    4 C13  C21 H201 H202
CONECT      C21    4 C20  N10 H211 H212
CONECT      C26    3 C02  C23 H261
CONECT      CL1    1 C02
CONECT      C02    3 C26  CL1  C03
CONECT      C03    3 C02  I04  C05
CONECT      I04    1 C03
CONECT      C05    3 C03  C06 H051
CONECT      C06    3 C05  N07  C23
CONECT      N07    3 C06  C08 H071
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    3 C08  N10  O22
CONECT      N10    3 C21  C09  C11
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13  S15 H141
CONECT      S15    4 N14  C16  O18  O19
CONECT      C16    4 C17  S15 H161 H162
CONECT      O18    1 S15
CONECT      O19    1 S15
CONECT      O22    1 C09
CONECT      C23    3 C26  C06  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT     H131    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H261    1 C26
CONECT     H051    1 C05
CONECT     H071    1 N07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    21F             49
HETNAM     21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperid
HETNAM   2 21F in-4-yl}ethanesulfonamide
FORMUL      21F    C16 H23 Cl1 I1 N3 O4 S1

RESIDUE   21J     53
CONECT      C13    3 C12  O14  C19
CONECT      C15    4 C17  O14  C16  O18
CONECT      C17    4 C15 H171 H172 H173
CONECT      C21    3 C22  C19 H211
CONECT      C22    3 C21  C11  CL2
CONECT      C26    4 C04  C25 H261 H262
CONECT      C28    4 C27 H282 H283  H1
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C27  O29
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 C26  N03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C06  C08  C25
CONECT      C08    3 N07  C09  O24
CONECT      C09    4 C08  O10 H091 H092
CONECT      O10    2 C09  C11
CONECT      C11    3 C22  O10  C12
CONECT      C12    3 C13  C11  O18
CONECT      O14    2 C13  C15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O18    2 C15  C12
CONECT      C19    3 C13  C21  CL1
CONECT      CL1    1 C19
CONECT      CL2    1 C22
CONECT      O24    1 C08
CONECT      C25    4 C26  N07 H251 H252
CONECT      C27    4 C28  S02 H271 H272
CONECT      O29    1 S02
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H211    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C28
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    21J             53
HETNAM     21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl)
HETNAM   2 21J oxy]acetyl}piperidin-4-yl)ethanesulfonamide
FORMUL      21J    C18 H24 Cl2 N2 O6 S1

RESIDUE   21K     45
CONECT      C13    3 C12  C14 H131
CONECT      C17    3 C11  C16  CL2
CONECT      C20    4 C21  N07 H201 H202
CONECT      C21    4 C20  C04 H211 H212
CONECT      C22    4 S02  C23 H221 H222
CONECT      O01    1 S02
CONECT      S02    4 C22  O01  N03  O24
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 C21  N03  C05 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C20  C06  C08
CONECT      C08    3 N07  C09  O19
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 C17  N10  C12
CONECT      C12    3 C13  C11 H121
CONECT      C14    3 C13  CL1  C16
CONECT      CL1    1 C14
CONECT      C16    3 C17  C14 H161
CONECT      CL2    1 C17
CONECT      O19    1 C08
CONECT      C23    4 C22 H231 H232  H2
CONECT      O24    1 S02
CONECT     H131    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 C23
END   
HET    21K             45
HETNAM     21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethan
HETNAM   2 21K esulfonamide
FORMUL      21K    C15 H21 Cl2 N3 O3 S1

RESIDUE   21L     71
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C8   C12  H5
CONECT      C6     3 C12  C13  H6
CONECT      C7     3 C15  C16  H7
CONECT      C8     3 C3   C5   C9
CONECT      C9     3 C4   C8   C13
CONECT      C10    3 C14  C15  C22
CONECT      C11    3 C14  C16  C25
CONECT      C12    3 C5   C6   C30
CONECT      C13    3 C6   C9   C31
CONECT      C14    3 C10  C11  O38
CONECT      C15    3 C7   C10  O41
CONECT      C16    3 C7   C11  O39
CONECT      C17    3 C19  C20  H17
CONECT      C18    3 C19  C21  C23
CONECT      C19    3 C17  C18  O40
CONECT      C20    3 C17  C25  O38
CONECT      C21    3 C18  C25  O34
CONECT      C22    3 C10  N33  O35
CONECT      C23    3 C18  C26  O36
CONECT      C24    3 C32  O37  O42
CONECT      C25    4 C11  C20  C21  C27
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 O41  H28 H28A H28B
CONECT      C29    4 O42  H29 H29A H29B
CONECT      C30    4 C12  C32  H30 H30A
CONECT      C31    4 C13  N33  H31 H31A
CONECT      C32    4 C24  C30  H32 H32A
CONECT      N33    3 C22  C31 HN33
CONECT      O34    1 C21
CONECT      O35    1 C22
CONECT      O36    1 C23
CONECT      O37    1 C24
CONECT      O38    2 C14  C20
CONECT      O39    2 C16 HO39
CONECT      O40    2 C19 HO40
CONECT      O41    2 C15  C28
CONECT      O42    2 C24  C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HO39    1 O39
CONECT     HO40    1 O40
END   
HET    21L             71
HETNAM     21L methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-
HETNAM   2 21L 9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carb
HETNAM   3 21L onyl}amino)methyl]naphthalen-2-yl}propanoate
FORMUL      21L    C32 H29 N1 O9

RESIDUE   21M     44
CONECT      CL1    1 C02
CONECT      CL2    1 C22
CONECT      C02    3 CL1  C03  C24
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  O06  C22
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08 H072 H071
CONECT      C08    3 C07  N09  O21
CONECT      N09    3 C08  C10  C20
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13  C19 H121
CONECT      N13    3 C12  S14 H131
CONECT      S14    4 N13  C15  O17  O18
CONECT      C15    4 S14  C16 H151 H152
CONECT      C16    4 C15 H162 H161  H1
CONECT      O17    1 S14
CONECT      O18    1 S14
CONECT      C19    4 C12  C20 H192 H191
CONECT      C20    4 N09  C19 H202 H201
CONECT      O21    1 C08
CONECT      C22    3 CL2  C05  C24
CONECT      C24    3 C02  C22 H241
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H072    1 C07
CONECT     H071    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H1     1 C16
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H241    1 C24
END   
HET    21M             44
HETNAM     21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethane
HETNAM   2 21M sulfonamide
FORMUL      21M    C15 H20 Cl2 N2 O4 S1

RESIDUE   21N     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C15
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      F2     1 C15
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C15
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 F1   F2   F3   C12
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    21N             45
HETSYN     21N 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)
HETSYN   2 21N -thiosemicarbazone
HETNAM     21N N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydr
HETNAM   2 21N azino]carbonothioyl}-beta-D-glucopyranosylamine
FORMUL      21N    C15 H18 F3 N3 O5 S1

RESIDUE   21O     42
CONECT      O43    1 C41
CONECT      C41    3 O43  O42  CAW
CONECT      O42    2 C41  H42
CONECT      CAW    4 C41  CAR  CAX  HAW
CONECT      CAR    3 CAW  OAE  OAB
CONECT      OAE    2 CAR  HAE
CONECT      OAB    1 CAR
CONECT      CAX    4 CAW  CAV  CAP  HAX
CONECT      CAV    3 CAX  CAJ  CAK
CONECT      CAJ    3 CAV  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAV  CAI  HAK
CONECT      CAP    4 CAX  CAS HAP1 HAP2
CONECT      CAS    3 CAP  OAC  CAU
CONECT      OAC    1 CAS
CONECT      CAU    3 CAS  CAO  CAN
CONECT      CAO    3 CAU  CAM  HAO
CONECT      CAM    3 CAO  CAT  HAM
CONECT      CAT    3 CAM  C36  CAL
CONECT      C36    4 CAT  F39  F38  F37
CONECT      F39    1 C36
CONECT      F38    1 C36
CONECT      F37    1 C36
CONECT      CAL    3 CAT  CAN  HAL
CONECT      CAN    3 CAU  CAL  HAN
CONECT      H42    1 O42
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAE    1 OAE
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
END   
HET    21O             42
HETNAM     21O {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propy
HETNAM   2 21O l}propanedioic acid
FORMUL      21O    C19 H15 F3 O5

RESIDUE   21P     53
CONECT      C11    3 C12  C10  H11
CONECT      C14    4 C15  O3   H14 H14A
CONECT      C9     3 C8   C10  H9
CONECT      C13    4 C10  C16  O4   O3
CONECT      C8     3 C9   SI1  C7
CONECT      C5     4 SI2  H5   H5A  H5B
CONECT      C1     4 SI1  H1   H1A  H1B
CONECT      C12    3 C11  C7   H12
CONECT      C19    3 C18  C20  C22
CONECT      C3     4 SI1  SI2  H3   H3A
CONECT      C6     4 SI2  H6   H6A  H6B
CONECT      C18    3 C19  C17  H18
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C19  C21  H20
CONECT      C10    3 C11  C9   C13
CONECT      C16    3 C13  C21  C17
CONECT      C17    3 C18  C16  H17
CONECT      O2     1 C22
CONECT      C22    3 C19  O2   O1
CONECT      O1     2 C22  HO1
CONECT      O4     2 C13  C15
CONECT      C15    4 C14  O4   H15 H15A
CONECT      O3     2 C14  C13
CONECT      SI1    4 C8   C1   C3   C2
CONECT      C2     4 SI1  H2   H2A  H2B
CONECT      C7     3 C8   C12  SI2
CONECT      SI2    4 C5   C3   C6   C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    21P             53
HETNAM     21P 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisil
HETNAM   2 21P ol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
FORMUL      21P    C21 H26 O4 Si2

RESIDUE   21R     51
CONECT      C13    3 C15  C12  CL1
CONECT      C15    3 C13  C17  CL2
CONECT      C17    3 C15  C18 H171
CONECT      C20    4 C19 H201 H202 H203
CONECT      C22    4 N07  C23 H221 H222
CONECT      C24    4 S02  C25 H241 H242
CONECT      O01    1 S02
CONECT      S02    4 C24  O01  N03  O26
CONECT      N03    3 S02  C04 H031
CONECT      C04    4 N03  C05  C23 H041
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C22  C06  C08
CONECT      C08    3 N07  C09  O21
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09  C11 H101
CONECT      C11    3 N10  C12  C18
CONECT      C12    3 C13  C11 H121
CONECT      CL1    1 C13
CONECT      CL2    1 C15
CONECT      C18    3 C17  C11  C19
CONECT      C19    4 C20  C18 H191 H192
CONECT      O21    1 C08
CONECT      C23    4 C22  C04 H231 H232
CONECT      C25    4 C24 H251 H253  H2
CONECT      O26    1 S02
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H031    1 N03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT      H2     1 C25
END   
HET    21R             51
HETNAM     21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4-
HETNAM   2 21R yl}ethanesulfonamide
FORMUL      21R    C17 H25 Cl2 N3 O3 S1

RESIDUE   21S     46
CONECT      C10    4 C17  C09  N11 H101
CONECT      C13    4 S12  C14 H131 H132
CONECT      C17    4 C10  C18 H171 H172
CONECT      C20    3 C24  C03  N21
CONECT      C24    3 C20  N23  C25
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C27
CONECT      C03    3 C20  C02  N04
CONECT      N04    3 C03  C05 H041
CONECT      C05    4 N04  C06 H051 H052
CONECT      C06    3 C05  N07  O19
CONECT      N07    3 C06  C08  C18
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    4 C10  C08 H091 H092
CONECT      N11    3 C10  S12 H111
CONECT      S12    4 C13  N11  O15  O16
CONECT      C14    4 C13 H141 H142  H1
CONECT      O15    1 S12
CONECT      O16    1 S12
CONECT      C18    4 C17  N07 H181 H182
CONECT      O19    1 C06
CONECT      N21    2 C20  S22
CONECT      S22    2 N21  N23
CONECT      N23    2 C24  S22
CONECT      C25    3 C24  CL2  C27
CONECT      CL2    1 C25
CONECT      C27    3 C02  C25 H271
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H041    1 N04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H111    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H1     1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H271    1 C27
END   
HET    21S             46
HETNAM     21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl
HETNAM   2 21S ]piperidin-4-yl}ethanesulfonamide
FORMUL      21S    C15 H19 Cl2 N5 O3 S2

RESIDUE   21U     50
CONECT      N2     3 C15  HN2 HN2A
CONECT      C15    4 N2   C16  C14  H15
CONECT      C16    4 C15  C12  H16 H16A
CONECT      C12    4 C16  C13  C18  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C18    4 C12  H18 H18A H18B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    21U             50
HETNAM     21U D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      21U    C18 H26 Cl1 N3 O2

RESIDUE   21V     57
CONECT      OE2    2 CD   H1
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   H2   H3
CONECT      CB     4 CG   CA   H4   H5
CONECT      CA     4 CB   CT   N    H6
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   H7
CONECT      N      3 CA   C    H8
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C16    3 C11  C15  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C13  C15  C10
CONECT      C10    4 C14  C9   H13  H14
CONECT      C9     4 C10  C6   H15  H16
CONECT      C6     4 C9   C7   C5   H17
CONECT      C7     4 C6   N8   H18  H19
CONECT      N8     3 C7   C8A  H26
CONECT      C5     4 C6   C4A  H20  H21
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      C8A    3 N8   C4A  N1
CONECT      N1     3 C8A  C2   H22
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C4   C2
CONECT      NA2    3 C2   H24  H25
CONECT      H1     1 OE2
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CA
CONECT      H7     1 O2
CONECT      H8     1 N
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C5
CONECT      H21    1 C5
CONECT      H24    1 NA2
CONECT      H25    1 NA2
CONECT      H26    1 N8
CONECT      H22    1 N1
END   
HET    21V             57
HETSYN     21V 5,10-dideazatetrahydrofolic acid
HETNAM     21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido
HETNAM   2 21V [2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid
FORMUL      21V    C21 H25 N5 O6

RESIDUE   21W     46
CONECT      C2     3 C1   C3   H1
CONECT      C4     3 C5   C3   H2
CONECT      C1     3 C2   C6   H3
CONECT      C5     3 C4   C6   H4
CONECT      C13    3 C12  N14  H5
CONECT      C12    3 C13  N11  H6
CONECT      C20    3 C19  S21  H7
CONECT      C23    3 C19  C22  C24
CONECT      C19    3 C20  C23  C17
CONECT      C3     3 C2   C4   C15
CONECT      C6     3 C1   C5   C7
CONECT      C22    3 C23  N28  S21
CONECT      C10    3 C9   N14  N11
CONECT      C27    3 N28  N26  H8
CONECT      C24    3 C23  N26  O25
CONECT      C17    3 C19  N16  O18
CONECT      C15    4 C3   N16  H9   H10
CONECT      C7     4 C6   N8   H11  H12
CONECT      C9     4 C10  N8   H13  H14
CONECT      N14    3 C13  C10  H15
CONECT      N28    2 C22  C27
CONECT      N11    2 C12  C10
CONECT      N26    3 C27  C24  H17
CONECT      N16    3 C17  C15  H18
CONECT      N8     3 C7   C9   H19
CONECT      O25    1 C24
CONECT      O18    1 C17
CONECT      S21    2 C20  C22
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C1
CONECT      H4     1 C5
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C20
CONECT      H8     1 C27
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 N14
CONECT      H17    1 N26
CONECT      H18    1 N16
CONECT      H19    1 N8
END   
HET    21W             46
HETNAM     21W N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-o
HETNAM   2 21W xo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide
FORMUL      21W    C19 H18 N6 O2 S1

RESIDUE   21X     36
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H2
CONECT      C2     3 C1   C3   H3
CONECT      C4     3 C5   C3   H4
CONECT      C14    3 C13  S15  H5
CONECT      C17    3 C13  C16  C18
CONECT      C13    3 C14  C17  C11
CONECT      C6     3 C1   C5   C7
CONECT      C3     3 C2   C4   C9
CONECT      C16    3 C17  N22  S15
CONECT      C21    3 N22  N20  H6
CONECT      C18    3 C17  N20  O19
CONECT      C11    3 C13  N10  O12
CONECT      C7     4 C6   N8   H7   H8
CONECT      C9     4 C3   N10  H9   H10
CONECT      N22    2 C16  C21
CONECT      N20    3 C21  C18  H11
CONECT      N8     3 C7   H12  H13
CONECT      N10    3 C11  C9   H15
CONECT      O19    1 C18
CONECT      O12    1 C11
CONECT      S15    2 C14  C16
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C14
CONECT      H6     1 C21
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N20
CONECT      H12    1 N8
CONECT      H13    1 N8
CONECT      H15    1 N10
END   
HET    21X             36
HETNAM     21X N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d
HETNAM   2 21X ]pyrimidine-5-carboxamide
FORMUL      21X    C15 H14 N4 O2 S1

RESIDUE   21Y     45
CONECT      C17    4 C16  N18 H171 H172
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20 H213 H212  H1
CONECT      C24    4 N15  C23 H241 H242
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N15
CONECT      C03    4 C02  N04 H031 H032
CONECT      N04    3 C03  C05 H041
CONECT      C05    3 N04  C06  C12
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  CL1  C09
CONECT      CL1    1 C07
CONECT      C09    3 C07  CL2  C11
CONECT      CL2    1 C09
CONECT      C11    3 C09  C12 H111
CONECT      C12    3 C05  C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H143 H141 H142
CONECT      N15    3 C24  C02  C16
CONECT      C16    4 C17  N15 H162 H161
CONECT      N18    3 C17  C19  C23
CONECT      C19    3 C20  N18  O22
CONECT      O22    1 C19
CONECT      C23    4 C24  N18 H232 H231
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT      H1     1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 N04
CONECT     H061    1 C06
CONECT     H111    1 C11
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H232    1 C23
CONECT     H231    1 C23
END   
HET    21Y             45
HETNAM     21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piper
HETNAM   2 21Y azin-1-yl)propan-1-one
FORMUL      21Y    C16 H21 Cl2 N3 O3

RESIDUE   21Z     39
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C09 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S25 HN04 HN0B
CONECT      C05    3 C06  C08  S24
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S24
CONECT      C08    3 C05  C10  O21
CONECT      C09    3 N02  C11  C15
CONECT      C10    3 C08  C16  C20
CONECT      C11    3 C09  C12  H11
CONECT      C12    3 C11  C13  S25
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C09  C14  H15
CONECT      C16    3 C10  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      O21    1 C08
CONECT      O22    1 S25
CONECT      O23    1 S25
CONECT      S24    2 C05  C07
CONECT      S25    4 N04  C12  O22  O23
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    21Z             39
HETNAM     21Z 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul
HETNAM   2 21Z fonamide
FORMUL      21Z    C16 H14 N4 O3 S2

RESIDUE   220     39
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C15
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O2   H13
CONECT      O2     1 C13
CONECT      C14    3 C10  O3   H14
CONECT      O3     1 C14
CONECT      C15    3 C6   O4   H15
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    220             39
HETNAM     220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE
FORMUL      220    C15 H20 O4

RESIDUE   221     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      C7     4 C2   F18  F19  F20
CONECT      C8     4 C6   F21  F22  F23
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   C11  S14  H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    3 C11  N13  O15
CONECT      N13    3 C12 H131 H132
CONECT      S14    2 C10  HS
CONECT      O15    1 C12
CONECT      C16    2 C11  N17
CONECT      N17    1 C16
CONECT      F18    1 C7
CONECT      F19    1 C7
CONECT      F20    1 C7
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      HS     1 S14
CONECT      H10    1 C10
END   
HET    221             32
HETNAM     221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA
HETNAM   2 221 NO-3-THIOXOPROPANAMIDE
FORMUL      221    C12 H9 F6 N3 O1 S1

RESIDUE   222     56
CONECT      C13    3 C14  N11  O18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 C13  C15  H14
CONECT      N11    3 C13  C2   N17
CONECT      CL1    1 C3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  N21
CONECT      N17    2 N11  C16
CONECT      O18    1 C13
CONECT      N21    3 C16  C22  C23
CONECT      C22    4 N21  C24 H221 H222
CONECT      C23    3 N21  C33  C37
CONECT      C33    3 C23  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  F42
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C23  C36  CL2
CONECT      CL2    1 C37
CONECT      F42    1 C35
CONECT      C24    4 C22  C27 H241 H242
CONECT      C27    4 C24  N30 H271 H272
CONECT      N30    3 C27  C43  C46
CONECT      C43    3 N30  C44  O55
CONECT      C44    3 C43  C45  C47
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 N30  C45  O56
CONECT      C47    3 C44  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      O55    1 C43
CONECT      O56    1 C46
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    222             56
HETNAM     222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX
HETNAM   2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-
HETNAM   3 222 1,3(2H)-DIONE
FORMUL      222    C27 H19 Cl2 F1 N4 O3

RESIDUE   223     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N3   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 C9   N7   H8
CONECT      N6     3 C6  HN61 HN62
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   C10
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   N1' H101 H102
CONECT      N1'    3 C10  C6'  C2'
CONECT      C6'    4 N1'  C4' H6'1 H6'2
CONECT      C4'    4 C6'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    223             36
HETSYN     223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
HETNAM     223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET
HETNAM   2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL
FORMUL      223    C12 H17 N5 O2

RESIDUE   224     37
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C3   C4
CONECT      C2     3 C1   N2   H2
CONECT      N2     2 C2   C3
CONECT      C3     3 N1   N2   H3
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C7
CONECT      O2     2 C5   C6
CONECT      C6     4 O2   C7   H61  H62
CONECT      C7     4 O1   C6   H71  H72
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C14  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C13  C14  CL
CONECT      CL     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    224             37
HETSYN     224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL
HETSYN   2 224 ]-1,3-DIOXOLANE
HETNAM     224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY
HETNAM   2 224 L)-1H-IMIDAZOLE
FORMUL      224    C15 H17 Cl1 N2 O2

RESIDUE   225     44
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C15  O2  H141 H142
CONECT      O2     2 C14  C13
CONECT      C13    3 O2   O1   C2
CONECT      O1     1 C13
CONECT      C2     3 C13  C1   C3
CONECT      C1     3 C2   C12  N1
CONECT      C12    4 C1  H121 H122 H123
CONECT      N1     3 C1   C5   H18
CONECT      C5     3 N1   C18  C4
CONECT      C18    4 C5  H181 H182 H183
CONECT      C4     3 C5   C16  C3
CONECT      C16    3 C4   O3   O4
CONECT      O3     1 C16
CONECT      O4     2 C16  C17
CONECT      C17    4 O4  H171 H172 H173
CONECT      C3     4 C2   C4   C6   H19
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C6   C10  CL2
CONECT      CL2    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 N1
CONECT      H19    1 C3
END   
HET    225             44
HETSYN     225 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1
HETSYN   2 225 ,4-dihydropyridine-3,5-dicarboxylate
HETNAM     225 FELODIPINE
FORMUL      225    C18 H19 Cl2 N1 O4

RESIDUE   226     23
CONECT      OAB    2 CAM HOAB
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI HOAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK HOAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    2 CAL HOAA
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ HOAD
CONECT     HOAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT     HOAE    1 OAE
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT     HOAD    1 OAD
END   
HET    226             23
HETNAM     226 naphthalene-1,2,4,5,7-pentol
FORMUL      226    C10 H8 O5

RESIDUE   227     63
CONECT      C34    4 N33 H341 H342 H343
CONECT      C32    4 C30  N33 H321 H322
CONECT      C4     3 C9   C1   H4
CONECT      C7     3 C13  C3   H7
CONECT      C9     3 C4   C13  O14
CONECT      C13    3 C7   C9   O17
CONECT      C20    3 C16  C15  C24
CONECT      C21    4 O17 H211 H212 H213
CONECT      N5     3 C10  C11  C2
CONECT      C18    4 O14 H181 H182 H183
CONECT      C16    4 C20  C11 H161 H162
CONECT      O17    2 C13  C21
CONECT      C19    3 S22  C23  C15
CONECT      O26    1 S22
CONECT      S22    4 C19  O26  O27  N25
CONECT      O27    1 S22
CONECT      N25    3 S22  C30  C29
CONECT      C30    4 C32  N25 H301 H302
CONECT      N33    3 C34  C32  C31
CONECT      C31    4 N33  C29 H311 H312
CONECT      C29    4 N25  C31 H291 H292
CONECT      C23    3 C19  C28  H23
CONECT      C28    3 C23  C24  H28
CONECT      C15    3 C20  C19  C10
CONECT      C10    4 N5   C15 H101 H102
CONECT      C24    3 C20  C28  H24
CONECT      C11    4 N5   C16 H111 H112
CONECT      C2     3 N5   C1   N6
CONECT      C1     3 C4   C2   C3
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N8   H12
CONECT      N8     2 C12  C3
CONECT      C3     3 C7   C1   N8
CONECT      O14    2 C9   C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H24    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
END   
HET    227             63
HETNAM     227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3
HETNAM   2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
FORMUL      227    C24 H29 N5 O4 S1

RESIDUE   228     55
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  O31  C26
CONECT      O31    2 C27  C30
CONECT      C30    4 O31  O29 H301 H302
CONECT      O29    2 C30  C26
CONECT      C26    3 C27  O29  C25
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  C22
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C21  C18 HN20
CONECT      C18    3 N20  O19  C17
CONECT      O19    1 C18
CONECT      C17    4 C18  C16  N13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C17  C14  C1
CONECT      C1     3 N13  N1   C6
CONECT      N1     2 C1   C3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C12  N4
CONECT      C12    4 C5  H121 H122 H123
CONECT      N4     2 C5   C3
CONECT      C3     3 N1   N4   N7
CONECT      N7     3 C3   C8   C11
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   NFE  H9
CONECT      NFE    2 C9   C11
CONECT      C11    3 N7   NFE  H11
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN20    1 N20
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    228             55
HETNAM     228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y
HETNAM   2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
FORMUL      228    C22 H24 N6 O3

RESIDUE   229     35
CONECT      O4     2 C11  HO4
CONECT      C11    4 O4   C6  H111 H112
CONECT      C6     4 C11  O3   C8   H6
CONECT      O3     2 C6   HO3
CONECT      C8     4 C6   C3   N2   H8
CONECT      C3     4 C8   O2   H31  H32
CONECT      O2     2 C3   HO2
CONECT      N2     3 C8   C10  HN2
CONECT      C10    4 N2   C4  H101 H102
CONECT      C4     3 C10  C1   C9
CONECT      C1     3 C4   N4   C2
CONECT      N4     2 C1   C7
CONECT      C7     3 N4   N3   H7
CONECT      N3     3 C7   C5   HN3
CONECT      C9     3 C4   N1   H9
CONECT      N1     3 C9   C2   HN1
CONECT      C2     3 C1   N1   C5
CONECT      C5     3 N3   C2   O1
CONECT      O1     1 C5
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      HN1    1 N1
END   
HET    229             35
HETNAM     229 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMIN
HETNAM   2 229 O}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
FORMUL      229    C11 H16 N4 O4

RESIDUE   22A     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   H14
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      N1'    3 C10  C2' HN1'
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      C2'    4 N1'  C3'  C4'  H2'
CONECT      C3'    4 C2'  O6'  H3' H3'A
CONECT      C4'    4 C2'  O5'  H4' H4'A
CONECT      O5'    2 C4' HO5'
CONECT      O6'    2 C3' HO6'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT     HO5'    1 O5'
CONECT     HO6'    1 O6'
CONECT      H14    1 N7
END   
HET    22A             31
HETNAM     22A 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5
HETNAM   2 22A -dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
FORMUL      22A    C10 H14 N4 O3

RESIDUE   22B    130
CONECT      C1     4 C2   C16  C17  O26
CONECT      C2     4 C1   C3   C21  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C45  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C2   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  O27
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    2 C1   H26
CONECT      O27    2 C23  H27
CONECT      C38    3 C39  C27  H38
CONECT      C39    3 C38  C40  C26
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C50
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C15  C44  H45
CONECT      C50    4 C43 H501 H502 H503
CONECT      C26    4 C39 H261 H262 H263
CONECT      C27    3 C38  C28  H1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C32  C34  C47  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C46  O1
CONECT      C37    4 C36 H371 H372 H373
CONECT      C46    4 C36 H461 H462 H463
CONECT      O1     2 C36  HO1
CONECT      C47    4 C33  C48  C49  O2
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    4 C47 H491 H492 H493
CONECT      O2     2 C47  HO2
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 O27
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H26    1 O26
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H38    1 C38
CONECT      H1     1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HO1    1 O1
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      HO2    1 O2
END   
HET    22B            130
HETNAM     22B BACTERIORUBERIN
FORMUL      22B    C50 H76 O4

RESIDUE   22C     40
CONECT      C10    4 O09  C11  H1   H2
CONECT      N12    3 C13  C21  C11
CONECT      C13    4 N12  C14  H3   H4
CONECT      C17    4 C16  C18  H5   H6
CONECT      C20    4 C21  N15  H7   H8
CONECT      C21    4 N12  C20  H9   H10
CONECT      CL1    1 C02
CONECT      C02    3 CL1  C03  C08
CONECT      C03    3 C02  C04  H11
CONECT      C04    3 C03  CL2  C06
CONECT      CL2    1 C04
CONECT      C06    3 C04  C07  H12
CONECT      C07    3 C06  C08  H13
CONECT      C08    3 C02  C07  O09
CONECT      O09    2 C10  C08
CONECT      C11    3 C10  N12  O22
CONECT      C14    4 C13  N15  H14  H15
CONECT      N15    3 C20  C14  C16
CONECT      C16    3 C17  N15  O19
CONECT      C18    4 C17  H16  H17  H18
CONECT      O19    1 C16
CONECT      O22    1 C11
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C03
CONECT      H12    1 C06
CONECT      H13    1 C07
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    22C             40
HETNAM     22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan
HETNAM   2 22C -1-one
FORMUL      22C    C15 H18 Cl2 N2 O3

RESIDUE   22E     47
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      OAC    1 CAR
CONECT      OAD    1 CAW
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAH    3 CAL  NAO  HAH
CONECT      CAI    3 CAF  CAT  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 CAH  CAY  HAL
CONECT      CAM    3 CAK  CAX  HAM
CONECT      CAN    3 CAS  CAZ  HAN
CONECT      NAO    3 CAH  CAW HNAO
CONECT      NAP    2 CAX  CBA
CONECT      OAQ    2 CAR  CAS
CONECT      CAR    3 OAC  OAQ  CAT
CONECT      CAS    3 CAK  CAN  OAQ
CONECT      CAT    3 CAI  CAJ  CAR
CONECT      CAU    3 CAA  CAY  CBA
CONECT      CAV    3 CAB  CBB  CBC
CONECT      CAW    3 OAD  NAO  CBB
CONECT      CAX    3 CAM  NAP  CAZ
CONECT      CAY    3 CAL  CAU  CBB
CONECT      CAZ    3 CAN  CAX  CBC
CONECT      CBA    3 NAP  CAU  CBC
CONECT      CBB    4 CAV  CAW  CAY  HBB
CONECT      CBC    3 CAV  CAZ  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAO    1 NAO
CONECT      HBB    1 CBB
END   
HET    22E             47
HETNAM     22E 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazo
HETNAM   2 22E l-9-yl benzoate
FORMUL      22E    C24 H18 N2 O3

RESIDUE   22F     23
CONECT      F15    1 C12
CONECT      C12    3 F15  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C7
CONECT      C7     3 C9   O8   C1
CONECT      O8     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    22F             23
HETSYN     22F 4-(4-fluorobenzoyl)pyridine
HETNAM     22F (4-fluorophenyl)(pyridin-4-yl)methanone
FORMUL      22F    C12 H8 F1 N1 O1

RESIDUE   22J     26
CONECT      OA1    1 CA1
CONECT      CA1    3 OA1  OA2  CA2
CONECT      OA2    2 CA1  H1
CONECT      CA2    3 CA1  OA3  CA3
CONECT      OA3    1 CA2
CONECT      CA3    3 CA2  CA4  H3
CONECT      CA4    3 CA3  CA5  H5
CONECT      CA5    4 CA4  FA5  CA6  H6
CONECT      FA5    1 CA5
CONECT      CA6    3 CA5  OA4  CB1
CONECT      OA4    1 CA6
CONECT      CB1    3 CA6  CB6  CB2
CONECT      CB6    3 CB1  CB3  H7
CONECT      CB3    3 CB6  CB4  H8
CONECT      CB4    3 CB3  CB5  H9
CONECT      CB5    3 CB4  CB2  H10
CONECT      CB2    3 CB1  CB5  FB2
CONECT      FB2    1 CB2
CONECT      H1     1 OA2
CONECT      H3     1 CA3
CONECT      H5     1 CA4
CONECT      H6     1 CA5
CONECT      H7     1 CB6
CONECT      H8     1 CB3
CONECT      H9     1 CB4
CONECT      H10    1 CB5
END   
HET    22J             26
HETNAM     22J (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoi
HETNAM   2 22J c acid
FORMUL      22J    C12 H8 F2 O4

RESIDUE   22K     44
CONECT      C01    3 C02  C05  C12
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C18
CONECT      C08    3 C07  C09 BR10
CONECT      C09    3 N03  C08  N11
CONECT     BR10    1 C08
CONECT      N11    3 C09 HN11 HN1A
CONECT      C12    3 C01  C13  C16
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  N15
CONECT      N15    3 N14  C16  C17
CONECT      C16    3 C12  N15  H16
CONECT      C17    4 N15  H17 H17A H17B
CONECT      C18    4 C07  C19  C23  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  N24  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      N24    3 C20 HN24 HN2A
CONECT      H05    1 C05
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    22K             44
HETNAM     22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-py
HETNAM   2 22K razol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      22K    C16 H20 Br1 N7

RESIDUE   22L     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C8   C11  C4
CONECT      C8     3 C7   S9   H4
CONECT      C10    3 C11  S9   N16
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  O13  N14
CONECT      C15    3 N14  N16  H5
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      S9     2 C8   C10
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H8
CONECT      N16    2 C10  C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C8
CONECT      H5     1 C15
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N14
END   
HET    22L             24
HETNAM     22L 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
FORMUL      22L    C12 H8 N2 O1 S1

RESIDUE   22M     34
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   N5
CONECT      N4     2 C3   HN4
CONECT      N5     3 C3  HN51 HN52
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   N19
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C1   C8   H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      N19    3 C7   C11 HN19
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN19    1 N19
END   
HET    22M             34
HETNAM     22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
FORMUL      22M    C16 H15 N3

RESIDUE   22O     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      BR1    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 BR1  C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    22O             42
HETSYN     22O 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 22O arbazone
HETNAM     22O N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbon
HETNAM   2 22O othioyl)-beta-D-glucopyranosylamine
FORMUL      22O    C14 H18 Br1 N3 O5 S1

RESIDUE   22P     30
CONECT      O5     2 C20  HO5
CONECT      O6     1 C29
CONECT      N9     3 C21  HN9 HN9A
CONECT      C20    4 O5   C21  C22  C29
CONECT      C21    4 N9   C20  H21 H21A
CONECT      C22    4 C20  C52  H22 H22A
CONECT      C23    3 C24  C28  C52
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 O6   C20  OXT
CONECT      C52    4 C22  C23  H52 H52A
CONECT      HO5    1 O5
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      OXT    2 C29  HXT
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      HXT    1 OXT
END   
HET    22P             30
HETNAM     22P (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid
FORMUL      22P    C11 H15 N1 O3

RESIDUE   22S     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O6   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C6   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O3   C5   H6   H6A
CONECT      O6     2 C3   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    22S             42
HETSYN     22S 2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 22S carbazone
HETNAM     22S N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 22S nothioyl)-beta-D-glucopyranosylamine
FORMUL      22S    C14 H18 Cl1 N3 O5 S1

RESIDUE   22T     31
CONECT     CL21    1 C14
CONECT      C14    3CL21  C13  C7
CONECT      C13    3 C14  C10  H13
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  O13  N20
CONECT      O13    1 C11
CONECT      N20    3 C11  C12  H20
CONECT      C12    3 N20  C15  H12
CONECT      C9     3 C10  C8   C15
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C14  C8   O9
CONECT      O9     2 C7   C5
CONECT      C5     4 O9   C6   C4   H5
CONECT      C6     4 C5   N1  H61C H62C
CONECT      C15    3 C12  C9   H15
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   N1  H31C H32C
CONECT      N1     3 C6   C3   H1
CONECT      H13    1 C13
CONECT      H20    1 N20
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H1     1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
END   
HET    22T             31
HETNAM     22T 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-
HETNAM   2 22T 1-one
FORMUL      22T    C13 H13 Cl1 N2 O2

RESIDUE   22U     51
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C16  H1   H1A
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C16  C20  H21
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      CL1    1 C12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
END   
HET    22U             51
HETSYN     22U (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chloroph
HETSYN   2 22U enyl)methyl]pyrrolidine-2-carboxamide
HETNAM     22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      22U    C21 H24 Cl1 N3 O2

RESIDUE   22X     81
CONECT      C1     4 O1   C2   C8   C25
CONECT      N1     3 C10  C11  HN1
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C6
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 C14  C28  HN2
CONECT      O2     1 C22
CONECT      C3     3 C2   C5   H3
CONECT      N3     3 C13  C22  HN3
CONECT      O3     1 C11
CONECT      C4     3 C2   C6   H4
CONECT      N4     3 C22  C26  C27
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 CL1  C4   C7
CONECT      C7     3 C5   C6   H7
CONECT      C8     4 C1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N1   C9   H10 H10A
CONECT      C11    3 N1   O3   C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 N3   C14  C15  H13
CONECT      C14    4 N2   C13  H14 H14A
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  C20  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C21  H19 H19A
CONECT      C20    4 C16  C21  H20 H20A
CONECT      C21    4 C19  C20  H21 H21A
CONECT      C22    3 O2   N3   N4
CONECT      C23    4 C24  C27  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C1   C24  C26  H25
CONECT      C26    4 N4   C25  H26 H26A
CONECT      C27    4 N4   C23  H27 H27A
CONECT      C28    4 N2   H28 H28A H28B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    22X             81
HETNAM     22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydro
HETNAM   2 22X xybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]et
HETNAM   3 22X hyl}piperidine-1-carboxamide
FORMUL      22X    C28 H45 Cl1 N4 O3

RESIDUE   22Y     43
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C4   N10  H4
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N10    3 C2   C11  H10
CONECT      C11    3 N10  C12  N16
CONECT      C12    3 C11  N13  N27
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H11
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C11  C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C17  C21  CL1
CONECT      CL1    1 C22
CONECT      C24    3 C19  O25  O26
CONECT      O25    2 C24  H15
CONECT      O26    1 C24
CONECT      N27    3 C12  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT      H11    1 C14
CONECT      H12    1 C18
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 O25
CONECT      H16    1 N27
CONECT      H17    1 N27
END   
HET    22Y             43
HETNAM     22Y 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4
HETNAM   2 22Y -chlorobenzoic acid
FORMUL      22Y    C19 H17 Cl1 N4 O2

RESIDUE   22Z     52
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 HN02 HN0A
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O26  O27
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O25
CONECT      C13    4 N01  C14  H13 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C12
CONECT      O26    1 N05
CONECT      O27    1 N05
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    22Z             52
HETNAM     22Z 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]ben
HETNAM   2 22Z zamide
FORMUL      22Z    C19 H25 N5 O3

RESIDUE   230     56
CONECT      N1     3 C4   C7   HN1
CONECT      N3     3 C15  C1   C14
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 N1   C21  O1
CONECT      C8     3 C13  C9   CL1
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 N3   C16  O2
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C7   C20  N4   H21
CONECT      C22    4 C19  N4  H221 H222
CONECT      C24    4 O3  H241 H242 H243
CONECT      C1     3 N3   C6   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      F1     1 C5
CONECT      O1     1 C7
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C13  C11  H12
CONECT      CL1    1 C8
CONECT      N2     3 C11  C23  HN2
CONECT      C14    3 N3   C18  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C14  H18
CONECT      O2     1 C15
CONECT      C19    4 C20  C22  O3   H19
CONECT      N4     3 C21  C22  C23
CONECT      O3     2 C24  C19
CONECT      C23    3 N2   N4   O4
CONECT      O4     1 C23
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    230             56
HETSYN     230 PD-0348292
HETNAM     230 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPY
HETNAM   2 230 RIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBO
HETNAM   3 230 XAMIDE
FORMUL      230    C24 H22 Cl1 F1 N4 O4

RESIDUE   232    113
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  H7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C15  C10  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C19    4 N2   C20 H191 H192
CONECT      C10    3 C9   C11  O10
CONECT      O10    2 C10  C18
CONECT      C18    4 O10 H181 H182 H183
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    4 C27  CR' H281 H282
CONECT      C1'    3 N2'  CH'  H1'
CONECT      N2'    3 C1'  C3'  CJ'
CONECT      C3'    3 N2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  H4'
CONECT      C5'    3 C6'  CC'  H5'
CONECT      C6'    3 C5'  CD'  H6'
CONECT      N7'    3 CD'  CE'  H7'
CONECT      C8'    3 C9'  CE'  H8'
CONECT      C9'    3 C8'  CA'  H9'
CONECT      CB'    3 CF'  CA' H11'
CONECT      CC'    3 C4'  C5'  CH'
CONECT      CD'    3 C6'  N7'  CG'
CONECT      CE'    3 N7'  C8'  CF'
CONECT      CF'    3 CB'  CE'  CG'
CONECT      CG'    3 CD'  CF'  CH'
CONECT      CH'    3 C1'  CC'  CG'
CONECT      CJ'    4 N2'  CK' H193 H194
CONECT      CA'    3 C9'  CB'  OA'
CONECT      OA'    2 CA'  CI'
CONECT      CI'    4 OA' H184 H185 H186
CONECT      CK'    4 CJ'  NL' H203 H204
CONECT      NL'    3 CK'  CM'  CQ'
CONECT      CM'    4 NL'  CN' H223 H224
CONECT      CN'    4 CM'  CO' H233 H234
CONECT      CO'    4 CN'  CP'  CR' H24'
CONECT      CP'    4 CO'  CQ' H253 H254
CONECT      CQ'    4 NL'  CP' H263 H264
CONECT      CR'    4 C28  CO' H273 H274
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 N7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H11'    1 CB'
CONECT     H193    1 CJ'
CONECT     H194    1 CJ'
CONECT     H184    1 CI'
CONECT     H185    1 CI'
CONECT     H186    1 CI'
CONECT     H203    1 CK'
CONECT     H204    1 CK'
CONECT     H223    1 CM'
CONECT     H224    1 CM'
CONECT     H233    1 CN'
CONECT     H234    1 CN'
CONECT     H24'    1 CO'
CONECT     H253    1 CP'
CONECT     H254    1 CP'
CONECT     H263    1 CQ'
CONECT     H264    1 CQ'
CONECT     H273    1 CR'
CONECT     H274    1 CR'
END   
HET    232            113
HETSYN     232 BIS INTERCALATOR D232
HETNAM     232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E
HETNAM   2 232 THYL]-PIPERIDIN-4-YL]-PROPANE
FORMUL      232    C49 H56 N6 O2 2+

RESIDUE   233     50
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H9   H10
CONECT      O2     2 C2   H6
CONECT      O3     2 C3   H7
CONECT      O4     2 C4   H8
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      N1     3 C1   C7   H12
CONECT      O7     1 C7
CONECT      C7     3 N1   O7   C8
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  N13  H21  H22
CONECT      N13    3 C12  C14  H23
CONECT      C14    3 N13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H6     1 O2
CONECT      H7     1 O3
CONECT      H8     1 O4
CONECT      H11    1 O6
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 N13
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C17
END   
HET    233             50
HETSYN     233 BMSC-0013
HETNAM     233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2
HETNAM   2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER
FORMUL      233    C14 H26 N2 O8

RESIDUE   234     46
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O12  C15
CONECT      O12    2 C7   N13
CONECT      N13    2 O12  C14
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C7   C14  H15
CONECT      C16    3 C14  O1   O2
CONECT      O1     2 C16  HO1
CONECT      O2     1 C16
CONECT      C8     3 C4   C41  H8
CONECT      C32    3 C33  C37  O3
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O4
CONECT      O11    1 C38
CONECT      O4     2 C38  C39
CONECT      C39    4 O4  H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O3     2 C32  C40
CONECT      C40    4 O3   C41 H401 H402
CONECT      C41    3 C8   C40  H41
CONECT      F1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
END   
HET    234             46
HETSYN     234 COMPOUND 9
HETNAM     234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-
HETNAM   2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID
FORMUL      234    C21 H16 F1 N1 O7

RESIDUE   235     57
CONECT      C35    3 C36  C34  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C34    3 C35  C39  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    235             57
HETNAM     235 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-ME
HETNAM   2 235 THYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANO
HETNAM   3 235 IC ACID
FORMUL      235    C20 H27 N2 O6 P1 S1

RESIDUE   237     62
CONECT      N1     3 C1   C23  HN1
CONECT      N3     3 C2   C12  HN3
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C9   C11  O3   H8
CONECT      C10    4 C1   C9   N2   H10
CONECT      C13    3 C26  C14  C18
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 S1  H201 H202 H203
CONECT      C22    3 C23  C27  H22
CONECT      C24    3 C23  C25  F1
CONECT      C26    3 C13  C25  C27
CONECT      C1     3 N1   C10  O1
CONECT      O1     1 C1
CONECT      C2     3 N3   C7   C3
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 C8   C10  H91  H92
CONECT      N2     3 C10  C11  C12
CONECT      C11    4 C8   N2  H111 H112
CONECT      C12    3 N3   N2   O2
CONECT      O2     1 C12
CONECT      CL1    1 C5
CONECT      O3     2 C8   C19
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C13  C17  S1
CONECT      S1     4 C20  C18  O4   O5
CONECT      C19    4 O3  H191 H192 H193
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C23    3 N1   C22  C24
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C22  C26  H27
CONECT      F1     1 C24
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    237             62
HETNAM     237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL
HETNAM   2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB
HETNAM   3 237 OXAMIDE
FORMUL      237    C26 H25 Cl1 F1 N3 O5 S1

RESIDUE   238     43
CONECT      F1     1 C19
CONECT      C19    3 F1   C22  C17
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C20  C17  H18
CONECT      C17    3 C19  C18  C16
CONECT      C16    3 C17  C12  C13
CONECT      C12    3 C16  C8   H12
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C13  C23  H9
CONECT      C23    3 C9   C8   C3
CONECT      C8     3 C12  C23  H8
CONECT      C3     3 C23  N1   C2
CONECT      N1     2 C3   C7
CONECT      C7     3 N1   C11  C6
CONECT      C11    3 C7   C15  H11
CONECT      C15    3 C11  C14  H15
CONECT      C14    3 C15  CL1  C10
CONECT      CL1    1 C14
CONECT      C10    3 C14  C6   H10
CONECT      C6     3 C7   C10  C4
CONECT      C4     3 C6   C5   C2
CONECT      C5     3 C4   O2   O1
CONECT      O2     1 C5
CONECT      O1     2 C5   HO1
CONECT      C2     3 C3   C4   C1
CONECT      C1     4 C2  H11A H12A H13A
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
END   
HET    238             43
HETNAM     238 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4
HETNAM   2 238 -CARBOXYLIC ACID
FORMUL      238    C23 H15 Cl1 F1 N1 O2

RESIDUE   239     42
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C3   H13
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C23
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C10
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C23    3 C6   O35  N24
CONECT      O35    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  C37
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C37    4 C28  N38 H371 H372
CONECT      N38    3 C37 H381 H382
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    239             42
HETSYN     239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB
HETSYN   2 239 OXAMIDINE
HETNAM     239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-
HETNAM   2 239 NAPHTHAMIDE
FORMUL      239    C19 H18 N4 O1

RESIDUE   23A     16
CONECT      C7     3 O8   C1   H7
CONECT      O8     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   H4
CONECT      O3     2 C3   HO3
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
END   
HET    23A             16
HETNAM     23A 2,3-DIHYDROXYBENZALDEHYDE
FORMUL      23A    C7 H6 O3

RESIDUE   23B     19
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O3   C5
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   O4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    23B             19
HETNAM     23B (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid
FORMUL      23B    C5 H10 O4

RESIDUE   23C     44
CONECT      CD2    3 CAN  CAX  CG
CONECT      CAN    3 CD2  CAH  HAN
CONECT      CAH    3 CAN  CAG  HAH
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAL    3 CAG  CAX  HAL
CONECT      CAX    3 CD2  CAL  CAM
CONECT      CAM    3 CAX  CAI  HAM
CONECT      CAI    3 CAM  CD1  HAI
CONECT      CD1    3 CAI  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    H14
CONECT      O      1 C
CONECT      N      3 CA   CAW  CAV
CONECT      CAW    3 N    OAD  CBA
CONECT      OAD    1 CAW
CONECT      CBA    3 CAW  CAP  CAZ
CONECT      CAP    3 CBA  CAT  HAP
CONECT      CAT    3 CAP  CAR  CAK
CONECT      CAR    3 CAT  OAE  OAA
CONECT      OAE    1 CAR
CONECT      OAA    2 CAR  H15
CONECT      CAK    3 CAT  CAO  HAK
CONECT      CAO    3 CAK  CAZ  HAO
CONECT      CAZ    3 CBA  CAO  CAV
CONECT      CAV    3 N    CAZ  OAC
CONECT      OAC    1 CAV
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      H14    1 OXT
CONECT      H15    1 OAA
END   
HET    23C             44
HETNAM     23C 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3
HETNAM   2 23C -dihydro-1H-isoindole-5-carboxylic acid
FORMUL      23C    C22 H15 N1 O6

RESIDUE   23D     51
CONECT      CAS    3 CAQ  CAM  HAS
CONECT      CAQ    3 CAS  CL1  CAP
CONECT      CL1    1 CAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAS  CAN  N6
CONECT      N6     3 CAM  C6   HN6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   CAZ  C4
CONECT      CAZ    4 N9   CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAG  HN2
CONECT      CAG    4 N2   CAF  CAA  HAG
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAA HAC1 HAC2
CONECT      CAA    4 CAG  CAC  NAB  HAA
CONECT      NAB    3 CAA HAB1 HAB2
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HN2    1 N2
CONECT      HAG    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAA    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    23D             51
HETNAM     23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET
HETNAM   2 23D HYL-9H-PURINE-2,6-DIAMINE
FORMUL      23D    C19 H24 Cl1 N7

RESIDUE   23E     85
CONECT      N1     3 C2   C21  HN1
CONECT      C2     4 N1   C3   C16  C17
CONECT      C3     3 C2   N4   O6
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C7   C11
CONECT      O6     1 C3
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  O20
CONECT      O15    1 C14
CONECT      C16    4 C2   C18  H16 H16A
CONECT      C17    4 C2   C19  H17 H17A
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C17  C18  H19 H19A
CONECT      O20    2 C14 HO20
CONECT      C21    3 N1   C22  O38
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C28  H24
CONECT      C25    3 C22  C27  H25
CONECT      N26    3 C27  C30  C44
CONECT      C27    3 C25  N26  C28
CONECT      C28    3 C24  C27  C29
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N26  C29  C32
CONECT      C31    4 C29  C33  C37  H31
CONECT      C32    3 C30  C39  C43
CONECT      C33    4 C31  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C31  C36  H37 H37A
CONECT      O38    1 C21
CONECT      C39    3 C32  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C32  C42  N45
CONECT      C44    4 N26  C46  H44 H44A
CONECT      N45    3 C43  C46 HN45
CONECT      C46    3 C44  N45  O47
CONECT      O47    1 C46
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     HN45    1 N45
END   
HET    23E             85
HETNAM     23E (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-in
HETNAM   2 23E dolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cycl
HETNAM   3 23E opentyl)carbonyl]amino}phenyl)prop-2-enoic acid
FORMUL      23E    C38 H38 N4 O5

RESIDUE   23F     21
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 OXT
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    23F             21
HETSYN     23F DEHYDROPHENYLALANINE
HETNAM     23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID
FORMUL      23F    C9 H9 N1 O2

RESIDUE   23G     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PC     4 O2'  O3'  OC1  OC2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OC1    2 PC   H11
CONECT      OC2    1 PC
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT      H11    1 OC1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    23G             40
HETNAM     23G GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      23G    C10 H13 N5 O10 P2

RESIDUE   23H     71
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C4
CONECT      N1     3 C1   C2   C11
CONECT      C2     4 N1   C3   C19  H1
CONECT      C3     3 C2   O2   N2
CONECT      O2     1 C3
CONECT      N2     3 C3   C24  H2
CONECT      C24    4 N2   C25  C27  C26
CONECT      C25    4 C24  H3   H4   H5
CONECT      C27    4 C24  C28  H6   H7
CONECT      C28    4 C27  H8   H9   H10
CONECT      C26    4 C24  H11  H12  H13
CONECT      C19    3 C2   C20  N7
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  N7   H16
CONECT      N7     3 C19  C22  C23
CONECT      C23    4 N7   H17  H18  H19
CONECT      C11    3 N1   C12  C16
CONECT      C12    3 C11  C13  H20
CONECT      C13    3 C12  C14  H21
CONECT      C16    3 C11  C15  H22
CONECT      C15    3 C16  C14  H23
CONECT      C14    3 C13  C15  N6
CONECT      N6     3 C14  C17  H24
CONECT      C17    3 N6   C18  O3
CONECT      C18    4 C17  H25  H26  H27
CONECT      O3     1 C17
CONECT      C4     4 C1   N3   H28  H29
CONECT      N3     3 C4   N4   C5
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   C10
CONECT      C10    3 N5   C5   C9
CONECT      C5     3 N3   C10  C6
CONECT      C9     3 C10  C8   H30
CONECT      C8     3 C9   C7   H31
CONECT      C7     3 C8   C6   H32
CONECT      C6     3 C5   C7   H33
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C28
CONECT      H11    1 C26
CONECT      H12    1 C26
CONECT      H13    1 C26
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C16
CONECT      H23    1 C15
CONECT      H24    1 N6
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C4
CONECT      H29    1 C4
CONECT      H30    1 C9
CONECT      H31    1 C8
CONECT      H32    1 C7
CONECT      H33    1 C6
END   
HET    23H             71
HETNAM     23H N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(
HETNAM   2 23H 1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol
HETNAM   3 23H -2-yl)-2-oxoethyl]acetamide
FORMUL      23H    C28 H33 N7 O3

RESIDUE   23I    104
CONECT      O4     1 C45
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C20    4 S2  H201 H202 H203
CONECT      C21    3 N21  O21  C23
CONECT      C22    3 C27  O22  N3
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C22  C26  C28
CONECT      C30    3 C38  O32  N4
CONECT      C31    4 C32  C33  N3   H31
CONECT      C32    4 C31  C37  O31  H32
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N21    3 C21  C17 HN21
CONECT      O21    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26  N22
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C23  H28
CONECT      N22    3 C25  C29  S2
CONECT      C29    4 N22 H291 H292 H293
CONECT      S2     4 C20  N22  O23  O24
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      O22    1 C22
CONECT      N3     3 C22  C31  HN3
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C30  C37  C39  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      O31    2 C32 HO31
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 O4   C41  N5
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C53  C52  H51
CONECT      C53    4 C51 H531 H532 H533
CONECT      C52    4 C51 H521 H522 H523
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN21    1 N21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN3    1 N3
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO31    1 O31
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HN5    1 N5
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    23I            104
HETNAM     23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP
HETNAM   2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP
HETNAM   3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY
HETNAM   4 23I LETHYL]ISOPHTHALAMIDE
FORMUL      23I    C36 H55 N5 O7 S1

RESIDUE   23M     34
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C15  N18  N19
CONECT      N18    2 C17 HN18
CONECT      N19    3 C17 H191 H192
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    23M             34
HETNAM     23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      23M    C16 H15 N3

RESIDUE   23N     26
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAM    3 CAH  CAI  CAJ
CONECT      CAJ    4 CAM  CAN HAJ1 HAJ2
CONECT      CAN    4 CAJ  CAL  CAK  HAN
CONECT      CAL    3 CAN  OAD  OAA
CONECT      OAD    1 CAL
CONECT      OAA    2 CAL HOAA
CONECT      CAK    4 CAN  NAO HAK1 HAK2
CONECT      NAO    3 CAK  OAC  OAB
CONECT      OAC    1 NAO
CONECT      OAB    1 NAO
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAN    1 CAN
CONECT     HOAA    1 OAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
END   
HET    23N             26
HETNAM     23N (2R)-2-benzyl-3-nitropropanoic acid
FORMUL      23N    C10 H11 N1 O4

RESIDUE   23P     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   NG   H5   H6
CONECT      NG     3 CB   CD   H7
CONECT      CD     3 NG   CE   OE
CONECT      CE     4 CD   CZ   H8   H9
CONECT      CZ     4 CE   H10  H11  H12
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      OE     1 CD
CONECT      O1     2 C    H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 NG
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 CZ
CONECT      H11    1 CZ
CONECT      H12    1 CZ
CONECT      H13    1 O1
END   
HET    23P             23
HETNAM     23P 3-(propanoylamino)-L-alanine
FORMUL      23P    C6 H12 N2 O3

RESIDUE   23Q     54
CONECT      N1     3 C6   C2   C14
CONECT      C4     4 C6   C8   C10  H4
CONECT      C5     4 C8   C2   H5   H5A
CONECT      C6     4 N1   C4   H6   H6A
CONECT      C7     3 C3   C16  C12
CONECT      C8     4 C4   C5   N17  H8
CONECT      C10    3 C4   C15  C22
CONECT      C13    3 C12  O20  C11
CONECT      C15    3 C10  C18  H15
CONECT      C22    3 C10  C23  H22
CONECT      C24    4 F21  C18  H24 H24A
CONECT      C26    4 O20  H26 H26A H26B
CONECT      F21    1 C24
CONECT      C18    3 C15  C24  C25
CONECT      C25    3 C18  C23  H25
CONECT      C23    3 C22  C25  H23
CONECT      N17    3 C8  HN17 HN1A
CONECT      C2     4 N1   C5   C3   H2
CONECT      C3     3 C7   C2   C9
CONECT      C9     3 C3   C11  H9
CONECT      C16    4 C7   C14  H16 H16A
CONECT      C14    4 N1   C16  H14 H14A
CONECT      C12    3 C7   C13  H12
CONECT      O20    2 C13  C26
CONECT      C11    3 C13  C9   O19
CONECT      O19    2 C11  C27
CONECT      C27    4 O19  H27 H27A H27B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    23Q             54
HETNAM     23Q (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-
HETNAM   2 23Q 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-a
HETNAM   3 23Q mine
FORMUL      23Q    C22 H27 F1 N2 O2

RESIDUE   23R     79
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   C29  C1   H2
CONECT      C29    4 C2   H29 H29A H29B
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C10    3 C1   C19  C5
CONECT      C19    3 C10  H19 H19A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C22  C21  O20
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      O20    2 C20  C24
CONECT      C24    4 O20  C23  H24 H24A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 C25  C28  C27  O26
CONECT      C28    4 C26  H28 H28A H28B
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O26    2 C26 HO26
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HO26    1 O26
END   
HET    23R             79
HETNAM     23R (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-met
HETNAM   2 23R hylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-t
HETNAM   3 23R riene-1,3-diol
FORMUL      23R    C29 H46 O4

RESIDUE   23S     24
CONECT      CD2    3 CE2  CG   CZ3
CONECT      CE2    3 CD2  NE1  SEL
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      SEL    2 CE2  CZ2
CONECT      CZ2    3 SEL  CZ3  HZ2
CONECT      CZ3    3 CD2  CZ2  HZ3
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    23S             24
HETNAM     23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI
HETNAM   2 23S C ACID
FORMUL      23S    C9 H10 N2 O2 Se1

RESIDUE   23T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HO3G
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO3G    1 O3G
END   
HET    23T             45
HETNAM     23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      23T    C10 H17 N2 O13 P3

RESIDUE   23U     61
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C23  C27
CONECT      C8     4 C1   C7   C9   H8
CONECT      C9     4 C8   N2   C10  H9
CONECT      N2     3 C9   HN2 HN2A
CONECT      C10    3 C9   O32  N1
CONECT      O32    1 C10
CONECT      N1     3 C10  C11  C14
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  N23  O22
CONECT      N23    3 C15  C16 HN23
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C17  C21  H22
CONECT      CL1    1 C21
CONECT      O22    1 C15
CONECT      C23    3 C7   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C7   C26  H27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    23U             61
HETNAM     23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolina
HETNAM   2 23U mide
FORMUL      23U    C27 H28 Cl1 N3 O2

RESIDUE   23V     42
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      S1     1 C7
CONECT      CL1    1 C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 N3   C7   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O6   H3
CONECT      N3     2 N2   C8
CONECT      O3     2 C6   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 O3   C5   H6   H6A
CONECT      O6     2 C3   HO6
CONECT      C7     3 N1   S1   N2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL1  C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    23V             42
HETSYN     23V 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi
HETSYN   2 23V carbazone
HETNAM     23V N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbo
HETNAM   2 23V nothioyl)-beta-D-glucopyranosylamine
FORMUL      23V    C14 H18 Cl1 N3 O5 S1

RESIDUE   23X     83
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    23X             83
HETNAM     23X N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony
HETNAM   2 23X l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-
HETNAM   3 23X yl]-L-isoleucinamide
FORMUL      23X    C30 H42 N4 O5 S2

RESIDUE   23Y     77
CONECT      CG1    3 CG9  OG2  CG5
CONECT      CG9    3 CG1  CG8 HCG9
CONECT      CG8    3 CG9  CG7  OF1
CONECT      OG2    2 CG1  CG3
CONECT      CG3    4 OG2  CG4  CB6 HCG3
CONECT      CG5    3 CG1  CG6  CG4
CONECT      CG6    3 CG5  CG7  CD1
CONECT      CG7    3 CG8  CG6 HCG7
CONECT      CG4    4 CG3  CG5  CC6 HCG4
CONECT      CB1    3 CB2  CB6 HCB1
CONECT      CB2    3 CB1  CB3 HCB2
CONECT      CB3    3 CB2  OB3  CB4
CONECT      OB3    2 CB3 HOB3
CONECT      CB4    3 CB3  CB5 HCB4
CONECT      CB5    3 CB4  CB6 HCB5
CONECT      CB6    3 CG3  CB1  CB5
CONECT      CC1    3 CC2  CC6 HCC1
CONECT      CC2    3 CC1  OC2  CC3
CONECT      OC2    2 CC2 HOC2
CONECT      CC3    3 CC2  CC4 HCC3
CONECT      CC4    3 CC3  OC4  CC5
CONECT      OC4    2 CC4 HOC4
CONECT      CC5    3 CC4  CC6 HCC5
CONECT      CC6    3 CG4  CC1  CC5
CONECT      CD1    3 CG6  CD2 HCD1
CONECT      CD2    3 CD1  CE5 HCD2
CONECT      CE1    3 CE2  CE6 HCE1
CONECT      CE2    3 CE1  OE2  CE3
CONECT      OE2    2 CE2 HOE2
CONECT      CE3    3 CE2  CE4 HCE3
CONECT      CE4    3 CE3  CE5 HCE4
CONECT      CE5    3 CD2  CE4  CE6
CONECT      CE6    3 CE1  CE5 HCE6
CONECT      CF5    4 OF   CF4  CF6 HCF5
CONECT      OF     2 CF5  CF1
CONECT      CF1    4 OF   OF1  CF2 HCF1
CONECT      OF1    2 CG8  CF1
CONECT      CF2    4 CF1  OF2  CF3 HCF2
CONECT      OF2    2 CF2 HOF2
CONECT      CF3    4 CF2  OF3  CF4 HCF3
CONECT      OF3    2 CF3 HOF3
CONECT      CF4    4 CF5  CF3  OF4 HCF4
CONECT      OF4    2 CF4 HOF4
CONECT      CF6    4 CF5  OF6 HF61 HF62
CONECT      OF6    2 CF6 HCF6
CONECT     HCG9    1 CG9
CONECT     HCG3    1 CG3
CONECT     HCG7    1 CG7
CONECT     HCG4    1 CG4
CONECT     HCB1    1 CB1
CONECT     HCB2    1 CB2
CONECT     HOB3    1 OB3
CONECT     HCB4    1 CB4
CONECT     HCB5    1 CB5
CONECT     HCC1    1 CC1
CONECT     HOC2    1 OC2
CONECT     HCC3    1 CC3
CONECT     HOC4    1 OC4
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HOE2    1 OE2
CONECT     HCE3    1 CE3
CONECT     HCE4    1 CE4
CONECT     HCE6    1 CE6
CONECT     HCF5    1 CF5
CONECT     HCF1    1 CF1
CONECT     HCF2    1 CF2
CONECT     HOF2    1 OF2
CONECT     HCF3    1 CF3
CONECT     HOF3    1 OF3
CONECT     HCF4    1 CF4
CONECT     HOF4    1 OF4
CONECT     HF61    1 CF6
CONECT     HF62    1 CF6
CONECT     HCF6    1 OF6
END   
HET    23Y             77
HETSYN     23Y POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE
HETNAM     23Y (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[
HETNAM   2 23Y (E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofura
HETNAM   3 23Y n-6-yl beta-D-glucopyranoside
FORMUL      23Y    C34 H32 O11

RESIDUE   23Z     85
CONECT      C1     3 O2   N3   C43
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C8
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   N11
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 N3   C7   H8   H8A
CONECT      C9     3 C7   N10  C23
CONECT      N10    2 C9   N11
CONECT      N11    3 C6   N10  C12
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13 HO14
CONECT      C15    4 C13  N16  H15 H15A
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  C22  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      C22    4 C19  O42  C44  C45
CONECT      C23    3 C9   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  C28  S29
CONECT      C28    3 C23  C27  H28
CONECT      S29    2 C27  C30
CONECT      C30    4 S29  C31  H30 H30A
CONECT      C31    3 C30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  C37
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 N33  C36  H37
CONECT      C38    4 C26  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      O42    2 C22 HO42
CONECT      C43    4 C1   H43 H43A H43B
CONECT      C44    4 C22  H44 H44A H44B
CONECT      C45    4 C22  H45 H45A H45B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    23Z             85
HETSYN     23Z Thioether Acetamide P3 inhibitor
HETNAM     23Z (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]s
HETNAM   2 23Z ulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-
HETNAM   3 23Z 1H-pyrazolo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-methy
HETNAM   4 23Z lethyl)piperidin-1-yl]propan-2-ol
FORMUL      23Z    C32 H40 F3 N5 O4 S1

RESIDUE   240     62
CONECT      OAD    2 CAY HOAD
CONECT      CAY    3 OAD  OAF  CBJ
CONECT      OAF    1 CAY
CONECT      CBJ    4 CAY  CAC  OAW  HBJ
CONECT      CAC    4 CBJ HAC1 HAC2 HAC3
CONECT      OAW    2 CBJ  CBF
CONECT      CBF    3 OAW  CAO  CBE
CONECT      CAO    3 CBF  CAK  HAO
CONECT      CAK    3 CAO  CAJ  HAK
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAN    3 CAJ  CBE  HAN
CONECT      CBE    3 CBF  CAN  CAU
CONECT      CAU    4 CBE  CBG HAU1 HAU2
CONECT      CBG    3 CAU  CBA  CBH
CONECT      CBA    3 CBG  CAB  NBK
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CBH    3 CBG  CAT  CBI
CONECT      CAT    3 CBH  CBC  HAT
CONECT      CBC    3 CAT  OAX  CAR
CONECT      OAX    2 CBC  CBL
CONECT      CBL    4 OAX  FAG  FAI  FAH
CONECT      FAG    1 CBL
CONECT      FAI    1 CBL
CONECT      FAH    1 CBL
CONECT      CAR    3 CBC  CAS  HAR
CONECT      CAS    3 CAR  CBI  HAS
CONECT      CBI    3 CBH  CAS  NBK
CONECT      NBK    3 CBA  CBI  CAZ
CONECT      CAZ    3 NBK  OAE  CBD
CONECT      OAE    1 CAZ
CONECT      CBD    3 CAZ  CAQ  CAP
CONECT      CAQ    3 CBD  CAM  HAQ
CONECT      CAM    3 CAQ  CBB  HAM
CONECT      CAP    3 CBD  CAL  HAP
CONECT      CAL    3 CAP  CBB  HAL
CONECT      CBB    3 CAM  CAL  OAV
CONECT      OAV    2 CBB  CAA
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT     HOAD    1 OAD
CONECT      HBJ    1 CBJ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    240             62
HETSYN     240 MRL20
HETNAM     240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM
HETNAM   2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
FORMUL      240    C28 H24 F3 N1 O6

RESIDUE   241     62
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      OAV    2 CAA  CBC
CONECT      CBC    3 OAV  CAM  CAN
CONECT      CAM    3 CBC  CAO  HAM
CONECT      CAO    3 CAM  CBF  HAO
CONECT      CAN    3 CBC  CAP  HAN
CONECT      CAP    3 CAN  CBF  HAP
CONECT      CBF    3 CAO  CAP  CAZ
CONECT      CAZ    3 CBF  OAE  NBK
CONECT      OAE    1 CAZ
CONECT      NBK    3 CAZ  CBB  CBI
CONECT      CBB    3 NBK  CAB  CBG
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CBI    3 NBK  CAR  CBH
CONECT      CAR    3 CBI  CAQ  HAR
CONECT      CAQ    3 CAR  CBE  HAQ
CONECT      CBE    3 CAQ  OAX  CAT
CONECT      OAX    2 CBE  CBL
CONECT      CBL    4 OAX  FAI  FAG  FAH
CONECT      FAI    1 CBL
CONECT      FAG    1 CBL
CONECT      FAH    1 CBL
CONECT      CAT    3 CBE  CBH  HAT
CONECT      CBH    3 CBI  CAT  CBG
CONECT      CBG    3 CBB  CBH  CAU
CONECT      CAU    4 CBG  CBA HAU1 HAU2
CONECT      CBA    3 CAU  CAS  CAK
CONECT      CAS    3 CBA  CBD  HAS
CONECT      CAK    3 CBA  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CBD  HAL
CONECT      CBD    3 CAS  CAL  OAW
CONECT      OAW    2 CBD  CBJ
CONECT      CBJ    4 OAW  CAC  CAY  HBJ
CONECT      CAC    4 CBJ HAC1 HAC2 HAC3
CONECT      CAY    3 CBJ  OAD  OAF
CONECT      OAD    2 CAY HOAD
CONECT      OAF    1 CAY
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAS    1 CAS
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBJ    1 CBJ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HOAD    1 OAD
END   
HET    241             62
HETSYN     241 MRL24
HETNAM     241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM
HETNAM   2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
FORMUL      241    C28 H24 F3 N1 O6

RESIDUE   242     48
CONECT      C4     3 C2   N3   H4
CONECT      C2     3 C4   C3   C8
CONECT      C3     3 C2   N2   C11
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N3   N15
CONECT      N3     2 C4   C1
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C3   C10  H11
CONECT      N15    3 C1  H151 H152
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C29
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C25
CONECT      C25    4 C21 H251 H252 H253
CONECT      C29    3 C18  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32 HN31
CONECT      C32    3 N31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C5
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C5     4 C34  F3   F1   F2
CONECT      F3     1 C5
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    242             48
HETSYN     242 AMINOQUINAZOLINE 1
HETNAM     242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH
HETNAM   2 242 YL)PHENYL]BENZAMIDE
FORMUL      242    C23 H17 F3 N4 O1

RESIDUE   243     53
CONECT      OAS    2 CAA HOAS
CONECT      CAA    3 OAS  OAT  CAB
CONECT      OAT    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  OAU  CAN  HAM
CONECT      OAU    2 CAM HOAU
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT     HOAS    1 OAS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HOAU    1 OAU
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
END   
HET    243             53
HETNAM     243 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
FORMUL      243    C18 H32 O3

RESIDUE   244     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O12
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C18
CONECT      C11    3 C4   C10  H11
CONECT      O12    2 C6   H12
CONECT      C13    4 C2   C14 H131 H132
CONECT      C14    2 C13  N17
CONECT      N17    1 C14
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O28    2 C21  H28
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 O28
END   
HET    244             31
HETNAM     244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON
HETNAM   2 244 ITRILE
FORMUL      244    C16 H11 N1 O3

RESIDUE   245     27
CONECT      CL7    1 C7
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 CL7  N6   C8
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    245             27
HETNAM     245 1-(2-chloropyridin-4-yl)-3-phenylurea
FORMUL      245    C12 H10 Cl1 N3 O1

RESIDUE   246     30
CONECT      CL5    1 C5
CONECT      C1     3 O1   N2   N3
CONECT      O1     1 C1
CONECT      N2     3 C1   C9   HN2
CONECT      C3     3 N3   C4   C8
CONECT      N3     3 C1   C3   HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CL5  C4   N6
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    246             30
HETNAM     246 1-benzyl-3-(2-chloropyridin-4-yl)urea
FORMUL      246    C13 H12 Cl1 N3 O1

RESIDUE   247     24
CONECT      CAB    3 CAD  CAA  HAB
CONECT      CAD    3 CAB  CAE  HAD
CONECT      CAE    3 CAD  OAK  CAF
CONECT      OAK    2 CAE HOAK
CONECT      CAF    3 CAE  CAC  HAF
CONECT      CAC    3 CAF  CAA  HAC
CONECT      CAA    3 CAB  CAC  CAG
CONECT      CAG    4 CAA  NAJ  CAH  HAG
CONECT      NAJ    3 CAG HAJ1 HAJ2
CONECT      CAH    4 CAG  CAI  F1   F2
CONECT      CAI    3 CAH  OAM  OAL
CONECT      OAM    1 CAI
CONECT      OAL    2 CAI HOAL
CONECT      F1     1 CAH
CONECT      F2     1 CAH
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT     HOAK    1 OAK
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT     HAJ1    1 NAJ
CONECT     HAJ2    1 NAJ
CONECT     HOAL    1 OAL
END   
HET    247             24
HETNAM     247 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic 
HETNAM   2 247 acid
FORMUL      247    C9 H9 F2 N1 O3

RESIDUE   24A     61
CONECT      C0A    4 C1A H0A1 H0A2 H0A3
CONECT      C1A    4 C0A  N9A H1A1 H1A2
CONECT      N9A    3 C1A  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  CS4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A  CR1  H6A
CONECT      CR1    3 N6A  CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  PA
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      PA     4 CR4  OA1  OA2  CAB
CONECT      OA1    2 PA   HA1
CONECT      OA2    1 PA
CONECT      CAB    4 PA   PB  HAB1 HAB2
CONECT      PB     4 CAB  OB1  OB2  OB3
CONECT      OB1    2 PB   HB1
CONECT      OB2    2 PB   HB2
CONECT      OB3    1 PB
CONECT      NS1    3 CS1 HS11 HS12
CONECT      CS1    4 NS1  CS2  CS6  HS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    4 C2A  CS3  CS5  HS4
CONECT      CS5    4 CS4  CS6 HS51 HS52
CONECT      CS6    4 CS1  CS5 HS61 HS62
CONECT     H0A1    1 C0A
CONECT     H0A2    1 C0A
CONECT     H0A3    1 C0A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
xxCONECT      HA1    1 OA1
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
xxCONECT      HB1    1 OB1
xxCONECT      HB2    1 OB2
CONECT     HS11    1 NS1
CONECT     HS12    1 NS1
CONECT      HS1    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT      HS4    1 CS4
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
CONECT     HS61    1 CS6
CONECT     HS62    1 CS6
END   
HET    24A             61
HETNAM     24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN
HETNAM   2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID
FORMUL      24A    C20 H28 N6 O5 P2

RESIDUE   24B     16
CONECT      F2     1 C2
CONECT      F4     1 C4
CONECT      O1     2 C7   HO1
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 F2   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 F4   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O1   C1   H71  H72
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    24B             16
HETSYN     24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY
HETSYN   2 24B L)BENZENE
HETNAM     24B (2,4-DIFLUOROPHENYL)METHANOL
FORMUL      24B    C7 H6 F2 O1

RESIDUE   24D     43
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C25
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  C15
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N10  C14  H15 H15A
CONECT      O16    2 C13  C17
CONECT      C17    3 O16  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      C23    3 C5  CL24  C25
CONECT     CL24    1 C23
CONECT      C25    3 C2   C23  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
END   
HET    24D             43
HETSYN     24D 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4-
HETSYN   2 24D dichloro-benzylamide
HETNAM     24D N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-
HETNAM   2 24D 1-carboxamide
FORMUL      24D    C17 H18 Cl2 N4 O2

RESIDUE   24F     64
CONECT      C01    3 C02  C06  O07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      O07    2 C01  C08
CONECT      C08    4 O07  C28  H08 H08A
CONECT      C09    3 C04  C10  S13
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  S13  S14
CONECT      S13    2 C09  C12
CONECT      S14    4 C12  N15  O16  O17
CONECT      N15    3 S14  C18 HN15
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    4 N15  C19  C22  H18
CONECT      C19    3 C18  OM0  O21
CONECT      OM0    2 C19 HOM0
CONECT      O21    1 C19
CONECT      C22    4 C18  C23  C27  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C22  C26  H27 H27A
CONECT      C28    4 C08  H28 H28A H28B
CONECT      C29    3 N25  O30  O31
CONECT      O30    2 C29  C32
CONECT      O31    1 C29
CONECT      C32    4 O30  C33  C34  H32
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C32  H34 H34A H34B
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     HOM0    1 OM0
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    24F             64
HETNAM     24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino)
HETNAM   2 24F {1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic ac
HETNAM   3 24F id
FORMUL      24F    C23 H30 N2 O7 S2

RESIDUE   24G    103
CONECT      C36    3 C37  C35  H1
CONECT      C37    3 C36  N32  H2
CONECT      C35    3 C36  N34  O39
CONECT      C33    3 N34  N32  O38
CONECT      C13    3 C14  O15  O10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C2     4 C3   C1   O10  H4
CONECT      C1     4 C2   C6   O9   H5
CONECT      C26    4 C27  C25  O30  H6
CONECT      C27    4 C26  C28  O31  H7
CONECT      C25    4 C26  C24  O29  H8
CONECT      C6     4 C1   C7   O5   H9
CONECT      C28    4 C27  N32  O29  H10
CONECT      C4     4 C3   O5   O12  H11
CONECT      C52    4 C51  H12  H13  H14
CONECT      C14    4 C13  C40  H15  H16
CONECT      C24    4 C25  O23  H17  H18
CONECT      C7     4 C6   O8   H19  H20
CONECT      C51    4 C52  C50  H21  H22
CONECT      C50    4 C51  C49  H23  H24
CONECT      C49    4 C50  C48  H25  H26
CONECT      C48    4 C49  C47  H27  H28
CONECT      C47    4 C48  C46  H29  H30
CONECT      C46    4 C47  C45  H31  H32
CONECT      C45    4 C46  C44  H33  H34
CONECT      C44    4 C45  C43  H35  H36
CONECT      C43    4 C44  C42  H37  H38
CONECT      C42    4 C43  C40  H39  H40
CONECT      C40    4 C14  C42  O41  H41
CONECT      N34    3 C35  C33  H42
CONECT      N32    3 C37  C33  C28
CONECT      N11    3 C3   H43  H44
CONECT      O39    1 C35
CONECT      O38    1 C33
CONECT      O15    1 C13
CONECT      O18    2 P16  H46
CONECT      O21    2 P20  H47
CONECT      O29    2 C25  C28
CONECT      O5     2 C6   C4
CONECT      O9     2 C1   H48
CONECT      O30    2 C26  H49
CONECT      O31    2 C27  H50
CONECT      O8     2 C7   H51
CONECT      O41    2 C40  H52
CONECT      O17    1 P16
CONECT      O22    1 P20
CONECT      O10    2 C13  C2
CONECT      O12    2 C4   P16
CONECT      O23    2 C24  P20
CONECT      O19    2 P16  P20
CONECT      P16    4 O18  O17  O12  O19
CONECT      P20    4 O21  O22  O23  O19
CONECT      H1     1 C36
CONECT      H2     1 C37
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C26
CONECT      H7     1 C27
CONECT      H8     1 C25
CONECT      H9     1 C6
CONECT      H10    1 C28
CONECT      H11    1 C4
CONECT      H12    1 C52
CONECT      H13    1 C52
CONECT      H14    1 C52
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C51
CONECT      H22    1 C51
CONECT      H23    1 C50
CONECT      H24    1 C50
CONECT      H25    1 C49
CONECT      H26    1 C49
CONECT      H27    1 C48
CONECT      H28    1 C48
CONECT      H29    1 C47
CONECT      H30    1 C47
CONECT      H31    1 C46
CONECT      H32    1 C46
CONECT      H33    1 C45
CONECT      H34    1 C45
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C43
CONECT      H38    1 C43
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C40
CONECT      H42    1 N34
CONECT      H43    1 N11
CONECT      H44    1 N11
xxCONECT      H46    1 O18
xxCONECT      H47    1 O21
CONECT      H48    1 O9
CONECT      H49    1 O30
CONECT      H50    1 O31
CONECT      H51    1 O8
CONECT      H52    1 O41
END   
HET    24G            103
HETSYN     24G (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-
HETSYN   2 24G 5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydro
HETSYN   3 24G xytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}
HETSYN   4 24G (hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tet
HETSYN   5 24G rahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate
HETNAM     24G uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-gluco
HETNAM   2 24G samine
FORMUL      24G    C29 H51 N3 O18 P2

RESIDUE   24H     35
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      C8     3 N7   N9   H8
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      N9     3 C4   C8   CAJ
CONECT      CAJ    4 N9   CAS  HAJ HAJA
CONECT      CAS    4 CAJ  CAH  OAN  HAS
CONECT      CAH    4 CAS  OAD  HAH HAHA
CONECT      OAD    2 CAH HOAD
CONECT      OAN    2 CAS  CAI
CONECT      CAI    4 OAN  PAU  HAI HAIA
CONECT      PAU    4 CAI  OAE  OAF  OAC
CONECT      OAE    1 PAU
CONECT      OAF    2 PAU HOAF
CONECT      OAC    2 PAU HOAC
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAS    1 CAS
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
xxCONECT     HOAF    1 OAF
xxCONECT     HOAC    1 OAC
END   
HET    24H             35
HETNAM     24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(h
HETNAM   2 24H ydroxymethyl)ethoxy]methyl}phosphonic acid
FORMUL      24H    C9 H14 N5 O6 P1

RESIDUE   24I     37
CONECT      O5     1 C14
CONECT      C14    3 O5   O6   C13
CONECT      O6     2 C14  H6
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C10 H121 H122
CONECT      C10    4 C12  C9   C7   H10
CONECT      C9     3 C10  O4   O3
CONECT      O4     2 C9   H4
CONECT      O3     1 C9
CONECT      C7     4 C10  P1  H7C1 H7C2
CONECT      P1     4 C7   O1   O2   C6
CONECT      O1     1 P1
CONECT      O2     2 P1   H20
CONECT      C6     4 P1   C8  H6C1 H6C2
CONECT      C8     3 C6   C5   C4
CONECT      C5     3 C8   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C4     3 C8   C2   HA
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   I
CONECT      I      1 C1
CONECT      H6     1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT      H20    1 O2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H2     1 C2
END   
HET    24I             37
HETNAM     24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE
HETNAM   2 24I DIOIC ACID
FORMUL      24I    C13 H16 I1 O6 P1

RESIDUE   24K     52
CONECT      C01    4 C02 H013 H012 H011
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H032 H031
CONECT      C04    4 C03  N05 H042 H041
CONECT      N05    3 C04  C06 H051
CONECT      C06    3 N05  N07  N19
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09 H081
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  N11  N19
CONECT      N11    3 C10  C12 H111
CONECT      C12    4 N11  C13  C18 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  O16  C17 H151
CONECT      O16    2 C15 H161
CONECT      C17    4 C15  C18 H172 H171
CONECT      C18    4 C12  C17 H181 H182
CONECT      N19    2 C06  C10
CONECT      C20    3 C09  C21  N25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  N25 H241
CONECT      N25    2 C20  C24
CONECT     H013    1 C01
CONECT     H012    1 C01
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H032    1 C03
CONECT     H031    1 C03
CONECT     H042    1 C04
CONECT     H041    1 C04
CONECT     H051    1 N05
CONECT     H081    1 C08
CONECT     H111    1 N11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 O16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    24K             52
HETNAM     24K trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl
HETNAM   2 24K ]amino}cyclohexanol
FORMUL      24K    C19 H27 N5 O1

RESIDUE   24L     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   O18
CONECT      C6     4 C5   C7   C12  C17
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O19
CONECT      O10    2 C7   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C11  C15  C23
CONECT      C17    4 C6   H17 H17A H17B
CONECT      O18    1 C5
CONECT      O19    2 C9  HO19
CONECT      O20    2 C13 HO20
CONECT      O21    2 C15  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    3 C16  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  C36
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C28  C35  H36
CONECT      C37    4 C31  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    3 C39  O41  O42
CONECT      O41    2 C40  H41
CONECT      O42    1 C40
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H8     1 C8
CONECT      H41    1 O41
END   
HET    24L             71
HETNAM     24L 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-meth
HETNAM   2 24L yl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}am
HETNAM   3 24L ino)methyl]naphthalen-2-yl}butanoic acid
FORMUL      24L    C32 H29 N1 O9

RESIDUE   24M     39
CONECT      N1     3 C3   HN1  H2
CONECT      C3     4 N1   C5   C36  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   C11  C19  H9
CONECT      C11    4 C9   C13  C22  H11
CONECT      C13    4 C11  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C9   C16 H191 H192
CONECT      C22    3 C11  O23  OXT
CONECT      O23    1 C22
CONECT      C36    4 C3   C39 H361 H362
CONECT      C39    4 C36  C41  C45  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C45    4 C39 H451 H452 H453
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2     1 N1
CONECT      OXT    2 C22  HXT
CONECT      HXT    1 OXT
END   
HET    24M             39
HETNAM     24M (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyc
HETNAM   2 24M lopentanecarboxylic acid
FORMUL      24M    C12 H23 N1 O3

RESIDUE   24O     38
CONECT      N      3 C41  H39  H2
CONECT      C41    4 N    C43  C92  H41
CONECT      C43    4 C41  O45  C47  H43
CONECT      O45    2 C43  H45
CONECT      C47    4 C43  C49  C55  H47
CONECT      C49    4 C47  C51  C59  H49
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    3 C51  C55  O58
CONECT      C55    4 C47  C54 H551 H552
CONECT      O58    1 C54
CONECT      C59    3 C49  O60  OXT
CONECT      O60    1 C59
CONECT      C92    4 C41  C95 H921 H922
CONECT      C95    4 C92  C97  C98  H95
CONECT      C97    4 C95 H971 H972 H973
CONECT      C98    4 C95 H981 H982 H983
CONECT      H39    1 N
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 O45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H95    1 C95
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H2     1 N
CONECT      OXT    2 C59  HXT
CONECT      HXT    1 OXT
END   
HET    24O             38
HETNAM     24O (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-
HETNAM   2 24O oxocyclopentanecarboxylic acid
FORMUL      24O    C12 H21 N1 O4

RESIDUE   24P     41
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAG    4 CAC  CAH  HAG HAGA
CONECT      CAH    3 CAG  CAM  CAI
CONECT      CAM    3 CAH  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  OAN
CONECT      OAN    2 CAK  CAO
CONECT      CAO    4 OAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  NAT  HAP
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  NAT  HAS HASA
CONECT      NAT    3 CAP  CAS HNAT
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAT    1 NAT
END   
HET    24P             41
HETNAM     24P (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
FORMUL      24P    C18 H21 N1 O1

RESIDUE   24S     44
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  NAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      NAX    3 CAS  OAY  OAZ
CONECT      OAY    1 NAX
CONECT      OAZ    1 NAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    24S             44
HETSYN     24S 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic
HETSYN   2 24S arbazone
HETNAM     24S N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbon
HETNAM   2 24S othioyl)-beta-D-glucopyranosylamine
FORMUL      24S    C14 H18 N4 O7 S1

RESIDUE   24T     13
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CM
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    24T             13
HETNAM     24T 2-AMINO-4-METHYLTHIAZOLE
FORMUL      24T    C4 H6 N2 S1

RESIDUE   24U     47
CONECT      C17    4 C33  H17 H17A H17B
CONECT      C33    4 C17  C15  H33 H33A
CONECT      C15    4 C33  C14  H15 H15A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N47  N46
CONECT      N47    2 C21 HN47
CONECT      N46    3 C21 HN46 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN47    1 N47
CONECT     HN46    1 N46
CONECT     HN4A    1 N46
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    24U             47
HETNAM     24U 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
FORMUL      24U    C17 H24 N4 O2

RESIDUE   24X     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N2
CONECT      C7     4 N2   C24  H71  H72
CONECT      N2     3 C6   C7   HN2
CONECT      C8     3 C17  C29  C27
CONECT      C17    3 C8   C21  H17
CONECT      C21    3 C17  C23  H21
CONECT      C23    3 C21  C26  C10
CONECT      C26    3 C23  C29  H26
CONECT      C29    3 C8   C26  C9
CONECT      C9     3 C29  O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   HO1
CONECT      C10    3 C23  N3   O4
CONECT      N3     3 C10  C11  HN3
CONECT      O4     1 C10
CONECT      C11    4 N3   C18 H111 H112
CONECT      C18    4 C11  C12  C13  H18
CONECT      C12    4 C18 H121 H122 H123
CONECT      C13    4 C18 H131 H132 H133
CONECT      C14    3 C3   N4   N5
CONECT      N4     3 C14 HN41 HN42
CONECT      N5     2 C14  HN5
CONECT      C15    3 C19  C30  H15
CONECT      C19    3 C15  C22  C20
CONECT      C22    3 C19  C24  H22
CONECT      C24    3 C7   C22  C27
CONECT      C27    3 C8   C24  C30
CONECT      C30    3 C15  C27  H30
CONECT      C16    3 C20 H161 H162
CONECT      C20    3 C19  C16  H20
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H30    1 C30
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    24X             64
HETNAM     24X 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUT
HETNAM   2 24X YLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
FORMUL      24X    C27 H29 N5 O3

RESIDUE   24Y     40
CONECT      CL     1 C9
CONECT      C9     3 CL   C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C10    3 C9   O    N2
CONECT      O      1 C10
CONECT      N2     3 C10  C11  H15
CONECT      C11    3 N2   C7   H2
CONECT      C7     3 C8   C11  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C12
CONECT      C12    3 N3   C13  N4
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H4
CONECT      C17    3 C18  C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      N4     2 C12  N1
CONECT      N1     3 C6   N4   C5
CONECT      C5     3 N1   C1   N
CONECT      C1     3 C5   C    C2
CONECT      C      4 C1   H9   H10  H11
CONECT      N      2 C5   C4
CONECT      C4     3 N    C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      H1     1 C8
CONECT      H2     1 C11
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 N2
END   
HET    24Y             40
HETNAM     24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-
HETNAM   2 24Y triazol-5-yl]pyridin-2(1H)-one
FORMUL      24Y    C19 H14 Cl1 N5 O1

RESIDUE   24Z     46
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O26  O27
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O23
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20 H119 H219
CONECT      C20    4 C19  C21 H120 H220
CONECT      C21    4 C20  C22 H121 H221
CONECT      C22    3 C21  O24  O25
CONECT      O23    1 C12
CONECT      O24    2 C22  H19
CONECT      O25    1 C22
CONECT      O26    1 N05
CONECT      O27    1 N05
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT      H19    1 O24
END   
HET    24Z             46
HETNAM     24Z 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]ph
HETNAM   2 24Z enyl}amino)butanoic acid
FORMUL      24Z    C17 H19 N5 O5

RESIDUE   250     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   HO4
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C6   H71  H72
CONECT      C6     4 C7   N2   H61  H62
CONECT      N2     3 C6   C5   C8
CONECT      C5     4 N2   C4   H51  H52
CONECT      C4     4 N1   C5   H41  H42
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   HO5
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO5    1 O5
END   
HET    250             37
HETNAM     250 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop
HETNAM   2 250 ane-1-sulfonic acid
FORMUL      250    C9 H20 N2 O5 S1

RESIDUE   251     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C3   C13  N16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C17
CONECT      N16    3 C12  C15  C28
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C28    4 N16  C29 H281 H282
CONECT      C29    3 C28  N32  O33
CONECT      N32    3 C29  C34 HN32
CONECT      O33    1 C29
CONECT      C34    3 N32  N35  N36
CONECT      N35    2 C34 HN35
CONECT      N36    3 C34 H361 H362
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN32    1 N32
CONECT     HN35    1 N35
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    251             42
HETNAM     251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)a
HETNAM   2 251 cetamide
FORMUL      251    C19 H18 N4 O1

RESIDUE   252     40
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  P1P  P1R  OAD
CONECT      P1P    4 CAP  OAE  OAF  OAB
CONECT      OAE    2 P1P HOAE
CONECT      OAF    2 P1P HOAF
CONECT      OAB    1 P1P
CONECT      P1R    4 CAP  OAG  OAH  OAC
CONECT      OAG    2 P1R HOAG
CONECT      OAH    1 P1R
CONECT      OAC    2 P1R HOAC
CONECT      OAD    2 CAP HOAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT     HOAE    1 OAE
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
END   
HET    252             40
HETNAM     252 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
FORMUL      252    C9 H22 O7 P2

RESIDUE   253     43
CONECT      C1     4 O2   H11  H12 H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C23  C4
CONECT      C23    3 C3   O24  C22
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C11  C5
CONECT      C11    3 C21  C12  C8
CONECT      C12    3 C11  C19  C13
CONECT      C19    3 C12  N20  C17
CONECT      N20    2 C19  C9
CONECT      C17    3 C19  C18  C15
CONECT      C18    4 C17 H181 H182 H183
CONECT      C15    3 C17  N16  C14
CONECT      N16    3 C15 H161 H162
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C8     3 C11  C9   C7
CONECT      C9     3 N20  C8   N1
CONECT      N1     3 C9  HN11 HN12
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C21  N6   C4
CONECT      C4     3 C3   C5   H4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H4     1 C4
END   
HET    253             43
HETNAM     253 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-
HETNAM   2 253 3,6-diamine
FORMUL      253    C19 H18 N4 O2

RESIDUE   254     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  N1
CONECT      N1     2 C12  O3
CONECT      O3     2 N1   HO3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
END   
HET    254             57
HETSYN     254 SR11254
HETNAM     254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO
HETNAM   2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      254    C26 H27 N1 O3

RESIDUE   255     55
CONECT      O25    1 S31
CONECT      S31    4 O25  O26  N24  C20
CONECT      O26    1 S31
CONECT      N24    3 S31  C30 HN24
CONECT      C30    4 N24  C01  C02  C03
CONECT      C01    4 C30 H011 H012 H013
CONECT      C02    4 C30 H021 H022 H023
CONECT      C03    4 C30 H031 H032 H033
CONECT      C20    3 S31  C13  C12
CONECT      C13    3 C20  C11  H13
CONECT      C11    3 C13  C17  H11
CONECT      C17    3 C11  C10  C18
CONECT      C10    3 C17  C12  H10
CONECT      C12    3 C20  C10  H12
CONECT      C18    3 C17  C15  C16
CONECT      C15    3 C18  N22  H15
CONECT      N22    2 C15  C28
CONECT      C28    3 N22  C14  C29
CONECT      C14    3 C28  C06  H14
CONECT      C06    3 C14  C09  H06
CONECT      C09    3 C06  C27  H09
CONECT      C27    3 C09  C29  N23
CONECT      C29    3 C28  C27  C16
CONECT      C16    3 C18  C29  H16
CONECT      N23    3 C27  C19 HN23
CONECT      C19    3 N23  N21  C08
CONECT      N21    2 C19  C07
CONECT      C07    3 N21  C04  H07
CONECT      C04    3 C07  C05  H04
CONECT      C05    3 C04  C08  H05
CONECT      C08    3 C19  C05  H08
CONECT     HN24    1 N24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H16    1 C16
CONECT     HN23    1 N23
CONECT      H07    1 C07
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H08    1 C08
END   
HET    255             55
HETNAM     255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be
HETNAM   2 255 nzenesulfonamide
FORMUL      255    C24 H24 N4 O2 S1

RESIDUE   256     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   S10  H7
CONECT      C8     3 C7   O9   O13
CONECT      O9     2 C8   H9
CONECT      S10    4 C7   O12  O14  O15
CONECT      O12    2 S10  H12
CONECT      O13    1 C8
CONECT      O14    1 S10
CONECT      O15    1 S10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 O9
CONECT      H12    1 O12
END   
HET    256             22
HETSYN     256 RU79256
HETNAM     256 PHENYL(SULFO)ACETIC ACID
FORMUL      256    C8 H8 O5 S1

RESIDUE   258     19
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAE  CAF  OAI
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH CLAA HAG1 HAG2
CONECT     CLAA    1 CAG
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    258             19
HETNAM     258 (2-chloroethoxy)benzene
FORMUL      258    C8 H9 Cl1 O1

RESIDUE   259     18
CONECT      CAA    4 SAH HAA1 HAA2 HAA3
CONECT      SAH    2 CAA  CAI
CONECT      CAI    3 SAH  CAD  CAE
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  NAK  CAG
CONECT      NAK    3 CAJ  OAC  OAB
CONECT      OAC    1 NAK
CONECT      OAB    1 NAK
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAI  CAG  HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    259             18
HETNAM     259 1-(methylsulfanyl)-4-nitrobenzene
FORMUL      259    C7 H7 N1 O2 S1

RESIDUE   25A    105
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C6   C2
CONECT      P1     4 O2'  OBP  OCP  OF'
CONECT      OBP    2 P1  H11P
CONECT      OCP    1 P1
CONECT      OF'    2 P1   CF'
CONECT      CF'    4 OF'  CE' H151 H152
CONECT      CE'    4 CF'  OE'  CD' H14'
CONECT      OE'    2 CE'  CB'
CONECT      CB'    4 OE'  N19  CC' H11'
CONECT      N19    3 CB'  C18  C14
CONECT      C18    3 N19  N17  H18
CONECT      N17    2 C18  C15
CONECT      C15    3 N17  C14  C16
CONECT      C14    3 N19  C15  N13
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 C15  N11  N16
CONECT      N16    3 C16 H161 H162
CONECT      CC'    4 CB'  OC'  CD' H12'
CONECT      OC'    2 CC'  P2
CONECT      CD'    4 CE'  CC'  OD' H13'
CONECT      OD'    2 CD'  H1
CONECT      P2     4 OC'  OLP  OMP  OP'
CONECT      OLP    2 P2  H21P
CONECT      OMP    1 P2
CONECT      OP'    2 P2   CP'
CONECT      CP'    4 OP'  CO' H251 H252
CONECT      CO'    4 CP'  OO'  CN' H24'
CONECT      OO'    2 CO'  CL'
CONECT      CL'    4 OO'  N29  CM' H21'
CONECT      N29    3 CL'  C28  C24
CONECT      C28    3 N29  N27  H28
CONECT      N27    2 C28  C25
CONECT      C25    3 N27  C24  C26
CONECT      C24    3 N29  C25  N23
CONECT      N23    2 C24  C22
CONECT      C22    3 N23  N21  H22
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  N26
CONECT      N26    3 C26 H261 H262
CONECT      CM'    4 CL'  OM'  CN' H22'
CONECT      OM'    2 CM'  H5
CONECT      CN'    4 CO'  CM'  ON' H23'
CONECT      ON'    2 CN'  H4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
xxCONECT     H11P    1 OBP
CONECT     H151    1 CF'
CONECT     H152    1 CF'
CONECT     H14'    1 CE'
CONECT     H11'    1 CB'
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H12'    1 CC'
CONECT     H13'    1 CD'
CONECT      H1     1 OD'
xxCONECT     H21P    1 OLP
CONECT     H251    1 CP'
CONECT     H252    1 CP'
CONECT     H24'    1 CO'
CONECT     H21'    1 CL'
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H22'    1 CM'
CONECT      H5     1 OM'
CONECT     H23'    1 CN'
CONECT      H4     1 ON'
END   
HET    25A            105
HETNAM     25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN
HETNAM   2 25A OSINE
FORMUL      25A    C30 H38 N15 O19 P3

RESIDUE   25B     68
CONECT      O38    1 S29
CONECT      S29    4 O38  O37  C29  C37
CONECT      O37    1 S29
CONECT      C29    3 S29  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C37    4 S29  C10  H37 H37A
CONECT      C10    4 C37  C11  H10 H10A
CONECT      C11    4 C10  C20  N12  H11
CONECT      C20    4 C11  C21  H20 H20A
CONECT      C21    4 C20  C23  H21 H21A
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  O39  C14
CONECT      O39    1 C13
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  C39  H19
CONECT      C39    3 C19  O41  C40
CONECT      O41    1 C39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44 CL22  C42
CONECT     CL22    1 C43
CONECT      C42    3 C41  C43  H42
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H42    1 C42
END   
HET    25B             68
HETSYN     25B (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)
HETSYN   2 25B hept-1-en-3-yl)cyclohexanecarboxamide
HETNAM     25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phen
HETNAM   2 25B ylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
FORMUL      25B    C27 H34 Cl1 N1 O4 S1

RESIDUE   25D     72
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C37
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 C4   N7   C35
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  C21
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  C26  C32
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  C27  C31  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C26  C30  H31 H31A
CONECT      C32    3 C24  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 HO34
CONECT      C35    3 C6   C36  C37
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    3 C2   C35  H37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HN7    1 N7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO34    1 O34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
END   
HET    25D             72
HETNAM     25D 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a
HETNAM   2 25D mino}naphthalen-2-yl)carbonyl]-D-alanine
FORMUL      25D    C30 H35 N3 O4

RESIDUE   25E     43
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  OAX
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      OAX    2 CAU HOAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HOAX    1 OAX
END   
HET    25E             43
HETSYN     25E 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 25E icarbazone
HETNAM     25E N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 25E onothioyl)-beta-D-glucopyranosylamine
FORMUL      25E    C14 H19 N3 O6 S1

RESIDUE   25F     27
CONECT      C      3 BR   C1   C5
CONECT      N      2 C6   C7
CONECT      O      1 C13
CONECT      BR     1 C
CONECT      C1     3 C    C2   H1
CONECT      N1     3 C6   C13  HN1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N    N1   C3
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 O    N1   C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    25F             27
HETNAM     25F 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one
FORMUL      25F    C14 H9 Br1 N2 O1

RESIDUE   25H     34
CONECT      N1     3 C6   C2   HN1
CONECT      C8     3 N7   N9   H8
CONECT      C6     3 N1   C5   O6
CONECT      N7     2 C8   C5
CONECT      C5     3 C6   N7   C4
CONECT      C2     3 N1   N3   N2
CONECT      OAD    2 PAT HOAD
CONECT      PAT    4 OAD  OAE  OAC  CAJ
CONECT      OAE    2 PAT HOAE
CONECT      OAC    1 PAT
CONECT      CAJ    4 PAT  CAH  HAJ HAJA
CONECT      CAH    4 CAJ  OAN  HAH HAHA
CONECT      OAN    2 CAH  CAG
CONECT      CAG    4 OAN  CAI  HAG HAGA
CONECT      CAI    4 CAG  N9   HAI HAIA
CONECT      N9     3 C8   CAI  C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      O6     1 C6
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    25H             34
HETSYN     25H 9-(2-phosphonoethoxyethyl)guanine
HETNAM     25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]e
HETNAM   2 25H thyl}phosphonic acid
FORMUL      25H    C9 H14 N5 O5 P1

RESIDUE   25K     37
CONECT      C10    4 C9   H1   H2   H3
CONECT      C9     3 C10  C8   N1
CONECT      C8     3 C9   C7   H4
CONECT      N1     2 C9   C11
CONECT      C11    3 N1   N4   N2
CONECT      N4     3 C11  N3   C7
CONECT      N3     2 N4   C12
CONECT      C12    3 N3   N2   H5
CONECT      N2     2 C11  C12
CONECT      C7     3 C8   N4   N
CONECT      N      3 C7   C6   C5
CONECT      C6     4 N    H6   H7   H8
CONECT      C5     4 N    C4   H9   H10
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C3   C1   H12
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13  C1   H14
CONECT      C1     3 C2   C14  C
CONECT      C      4 C1   H15  H16  H17
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C8
CONECT      H5     1 C12
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C
END   
HET    25K             37
HETNAM     25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]py
HETNAM   2 25K rimidin-7-amine
FORMUL      25K    C15 H17 N5

RESIDUE   25O     28
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C11    3 N2   N3   N4
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C4   C8   H5
CONECT      C10    3 N1   N2   N
CONECT      N1     2 C10  C1
CONECT      N2     2 C11  C10
CONECT      C3     3 C4   N    C2
CONECT      N3     3 C11  H6   H7
CONECT      C1     3 N1   C    C2
CONECT      C      4 C1   H8   H9   H10
CONECT      N4     2 C11  N
CONECT      N      3 C10  C3   N4
CONECT      C2     3 C3   C1   H11
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 C
CONECT      H11    1 C2
END   
HET    25O             28
HETNAM     25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin
HETNAM   2 25O e
FORMUL      25O    C12 H11 N5

RESIDUE   25P     50
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC CLAG  CAA
CONECT     CLAG    1 CAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  OAH
CONECT      OAH    2 CAE  CAI
CONECT      CAI    3 OAH  CAN  CAJ
CONECT      CAN    3 CAI  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAM  CAK  OAO
CONECT      OAO    2 CAL  CAP
CONECT      CAP    4 OAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  NAU  HAQ
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  NAU  HAT HATA
CONECT      NAU    3 CAQ  CAT  CAV
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    3 CAX  OBA  OAZ
CONECT      OBA    1 CAY
CONECT      OAZ    1 CAY
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
END   
HET    25P             50
HETNAM     25P 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidi
HETNAM   2 25P n-1-yl]butanoate
FORMUL      25P    C21 H23 Cl1 N1 O4 1-

RESIDUE   25R     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    25R             16
HETNAM     25R 2,5-dimethylpyrazine
FORMUL      25R    C6 H8 N2

RESIDUE   25T     14
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   CM
CONECT      N      3 C2   HN1  HN2
CONECT      CM     4 C5   HM1  HM2  HM3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    25T             14
HETNAM     25T 2-AMINO-5-METHYLTHIAZOLE
FORMUL      25T    C4 H7 N2 S1 1+

RESIDUE   25U     43
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  C4   H4   H5
CONECT      C4     3 CAO  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAD  N1
CONECT      NAD    3 C2   H6   H7
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAE  C5
CONECT      NAE    3 C6   H8   H9
CONECT      C5     3 C4   C6   CAF
CONECT      CAF    2 C5   CAG
CONECT      CAG    2 CAF  CBB
CONECT      CBB    4 CAG  CAY  H10  H11
CONECT      CAY    3 CBB  CAN  CAM
CONECT      CAN    3 CAY  CAX  H12
CONECT      CAM    3 CAY  CAV  H13
CONECT      CAV    3 CAM  CAL  H14
CONECT      CAL    3 CAV  CAX  H15
CONECT      CAX    3 CAN  CAL  CAW
CONECT      CAW    3 CAX  CAJ  CAK
CONECT      CAJ    3 CAW  NAO  H16
CONECT      NAO    2 CAJ  CAI
CONECT      CAI    3 NAO  NAP  H17
CONECT      NAP    2 CAI  CAK
CONECT      CAK    3 CAW  NAP  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAD
CONECT      H7     1 NAD
CONECT      H8     1 NAE
CONECT      H9     1 NAE
CONECT      H10    1 CBB
CONECT      H11    1 CBB
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAV
CONECT      H15    1 CAL
CONECT      H16    1 CAJ
CONECT      H17    1 CAI
CONECT      H18    1 CAK
END   
HET    25U             43
HETNAM     25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}p
HETNAM   2 25U yrimidine-2,4-diamine
FORMUL      25U    C19 H18 N6

RESIDUE   25V     38
CONECT      O1     1 C1
CONECT      C1     3 O1   C    N
CONECT      C      4 C1   H1   H2   H3
CONECT      N      3 C1   C2   H4
CONECT      C2     3 N    C17  C3
CONECT      C17    3 C2   C16  H5
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C16  C4   H7
CONECT      C4     3 C15  C3   C5
CONECT      C3     3 C2   C4   H8
CONECT      C5     3 C4   C14  C6
CONECT      C14    3 C5   C13  C9
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H12
CONECT      C9     3 C14  C10  N1
CONECT      N1     3 C9   O    C7
CONECT      O      1 N1
CONECT      C7     3 N1   C8   C6
CONECT      C8     4 C7   H14  H15  H16
CONECT      C6     3 C5   C7   H17
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H5     1 C17
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C3
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C6
END   
HET    25V             38
HETNAM     25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
FORMUL      25V    C18 H16 N2 O2

RESIDUE   25W     24
CONECT      O1     2 C3   H1
CONECT      O2     2 C4   H2
CONECT      O3     2 C5   H3
CONECT      C5     4 O3   C    C4   H4
CONECT      C      4 C5   N    C1   H5
CONECT      N      3 C    H6   H7
CONECT      C4     4 O2   C5   C3   H9
CONECT      C3     4 O1   C4   C2   H10
CONECT      C2     4 C3   O    C1   H11
CONECT      O      2 C2   H12
CONECT      C1     4 C    C2   H13  H14
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C5
CONECT      H5     1 C
CONECT      H6     1 N
CONECT      H7     1 N
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 O
CONECT      H13    1 C1
CONECT      H14    1 C1
END   
HET    25W             24
HETNAM     25W (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
FORMUL      25W    C6 H13 N1 O4

RESIDUE   25Z     37
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C7
CONECT      N1     2 C10  C11
CONECT      O1     1 C8
CONECT      S1     2 C9   C10
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C7
CONECT      N2     3 C10  C12  HN2
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C7
CONECT      N3     3 C11  HN3 HN3A
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 F1   C2   F2   F3
CONECT      C8     3 O1   C4   C9
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   S1   N2
CONECT      C11    3 N1   N3   C9
CONECT      C12    3 N2   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    25Z             37
HETNAM     25Z [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoro
HETNAM   2 25Z methyl)phenyl]methanone
FORMUL      25Z    C17 H12 F3 N3 O1 S1

RESIDUE   260     15
CONECT     BRAC    1 CAG
CONECT      CAG    4BRAC  CAJ HAG1 HAG2
CONECT      CAJ    3 CAG  CAH  CAI
CONECT      CAH    3 CAJ  FAA  CAE
CONECT      FAA    1 CAH
CONECT      CAE    3 CAH  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAI  HAF
CONECT      CAI    3 CAJ  CAF  FAB
CONECT      FAB    1 CAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    260             15
HETNAM     260 2-(bromomethyl)-1,3-difluorobenzene
FORMUL      260    C7 H5 Br1 F2

RESIDUE   261     20
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    4 CAA  OAH HAG1 HAG2
CONECT      OAH    2 CAG  CAJ
CONECT      CAJ    3 OAH  CAF  CAI
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAJ  CAE  OAB
CONECT      OAB    2 CAI  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAB    1 OAB
END   
HET    261             20
HETNAM     261 2-ethoxyphenol
FORMUL      261    C8 H10 O2

RESIDUE   262     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O12  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O14
CONECT      O10    2 P9   H10
CONECT      O11    2 P9   H11
CONECT      O14    1 P9
CONECT      O12    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
END   
HET    262             20
HETSYN     262 RU78262
HETNAM     262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      262    C7 H7 O5 P1

RESIDUE   263     20
CONECT      C4     3 C14  C7   H4
CONECT      C14    3 C4   C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C11  H6
CONECT      C11    3 C6   C7   H11
CONECT      C7     3 C4   C11  C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    263             20
HETNAM     263 1-(azidomethyl)-3-methylbenzene
FORMUL      263    C8 H9 N3

RESIDUE   264     18
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAF  CAG  NAI
CONECT      NAI    3 CAJ  CAH  HAI
CONECT      CAH    4 NAI  CAB HAH1 HAH2
CONECT      CAB    2 CAH  NAA
CONECT      NAA    1 CAB
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
END   
HET    264             18
HETNAM     264 (phenylamino)acetonitrile
FORMUL      264    C8 H8 N2

RESIDUE   265     11
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  SAF  HAD
CONECT      SAF    2 CAD  CAG
CONECT      CAG    3 CAE  SAF  NAH
CONECT      NAH    3 CAG  OAB  OAA
CONECT      OAB    1 NAH
CONECT      OAA    1 NAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
END   
HET    265             11
HETNAM     265 2-nitrothiophene
FORMUL      265    C4 H3 N1 O2 S1

RESIDUE   266     19
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  SAG HAE1 HAE2
CONECT      SAG    2 CAE  CAF
CONECT      CAF    4 SAG  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    266             19
HETNAM     266 2-(propylsulfanyl)ethanol
FORMUL      266    C5 H12 O1 S1

RESIDUE   267     20
CONECT      C4     3 C14  C7   H4
CONECT      C14    3 C4   C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C11  H6
CONECT      C11    3 C6   C7   H11
CONECT      C7     3 C4   C11  C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    267             20
HETNAM     267 1-(azidomethyl)-3-methylbenzene
FORMUL      267    C8 H9 N3

RESIDUE   268     20
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAE  CAF  OAI
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  OAA HAG1 HAG2
CONECT      OAA    2 CAG  HAA
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAA    1 OAA
END   
HET    268             20
HETNAM     268 2-phenoxyethanol
FORMUL      268    C8 H10 O2

RESIDUE   269     22
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAF  CAG  CAK
CONECT      CAK    4 CAJ  OAA  CAI  HAK
CONECT      OAA    2 CAK  HAA
CONECT      CAI    4 CAK  CAH HAI1 HAI2
CONECT      CAH    4 CAI CLAB HAH1 HAH2
CONECT     CLAB    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAA    1 OAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
END   
HET    269             22
HETNAM     269 (1R)-3-chloro-1-phenylpropan-1-ol
FORMUL      269    C9 H11 Cl1 O1

RESIDUE   26A     38
CONECT      C10    4 N6  H101 H102 H103
CONECT      N6     3 C10  C9   C6
CONECT      C9     4 N6   H91  H92  H93
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    26A             38
HETNAM     26A 6N-DIMETHYLADENOSINE
FORMUL      26A    C12 H17 N5 O4

RESIDUE   26B     72
CONECT      N      3 CA   C8   HN
CONECT      CA     4 N    C    C2   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 CA   C1   O3   H2
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C7     4 C4   H7   H7A  H7B
CONECT      C8     3 N    O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  C25  C31
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C24  C30  C32
CONECT      C32    4 C31  H32 H32A H32B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    26B             72
HETNAM     26B O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a
HETNAM   2 26B mino}naphthalen-2-yl)carbonyl]-L-threonine
FORMUL      26B    C29 H35 N3 O5

RESIDUE   26C     25
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C6
CONECT      O16    2 C15  H16
CONECT      C6     3 C15  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C3   C12  C8
CONECT      C12    3 C7   F2   C11
CONECT      F2     1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   F1
CONECT      F1     1 C8
CONECT      H16    1 O16
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    26C             25
HETNAM     26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      26C    C13 H8 F2 O2

RESIDUE   26D     15
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   N3   C5
CONECT      N3     2 C3   C2
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 N3   C4   N2
CONECT      N2     3 C2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    26D             15
HETNAM     26D PYRIDINE-2,6-DIAMINE
FORMUL      26D    C5 H7 N3

RESIDUE   26F     70
CONECT      C1     3 C3   C10  H1
CONECT      C2     3 C4   C10  H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C11  H4
CONECT      C5     3 C7   C12  H5
CONECT      C6     3 C8   C12  H6
CONECT      C7     3 C5   C13  H7
CONECT      C8     3 C6   C13  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C1   C2   C25
CONECT      C11    3 C3   C4   O35
CONECT      C12    3 C5   C6   O36
CONECT      C13    3 C7   C8   S42
CONECT      C14    3 C9   N27  N29
CONECT      C15    3 C9   N28  O37
CONECT      C16    3 N27  N28  O38
CONECT      C17    3 C21  N31  O32
CONECT      C18    4 C19  N29  H18 H18A
CONECT      C19    4 C18  N30  H19 H19A
CONECT      C20    4 C21  N29  H20 H20A
CONECT      C21    4 C17  C20  N30  H21
CONECT      C22    4 O35  H22 H22A H22B
CONECT      C23    4 O37  H23 H23A H23B
CONECT      C24    4 O38  H24 H24A H24B
CONECT      C25    4 C10  N31  H25 H25A
CONECT      C26    4 O36  F39  F40  F41
CONECT      N27    2 C14  C16
CONECT      N28    2 C15  C16
CONECT      N29    3 C14  C18  C20
CONECT      N30    3 C19  C21  S42
CONECT      N31    3 C17  C25 HN31
CONECT      O32    1 C17
CONECT      O33    1 S42
CONECT      O34    1 S42
CONECT      O35    2 C11  C22
CONECT      O36    2 C12  C26
CONECT      O37    2 C15  C23
CONECT      O38    2 C16  C24
CONECT      F39    1 C26
CONECT      F40    1 C26
CONECT      F41    1 C26
CONECT      S42    4 C13  N30  O33  O34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN31    1 N31
END   
HET    26F             70
HETNAM     26F (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl
HETNAM   2 26F )-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-
HETNAM   3 26F carboxamide
FORMUL      26F    C26 H28 F3 N5 O7 S1

RESIDUE   26K     37
CONECT      N1     3 C2   C1   C3
CONECT      N3     3 C7   C8   N6
CONECT      C4     4 C3   N2   H2   H3
CONECT      C5     3 C6   N2   N7
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N3   C6   H5
CONECT      C8     3 N3   N7   C9
CONECT      C10    3 C9   C12  C11
CONECT      C13    3 C9   N6   H6
CONECT      C2     4 N1   H7   H8   H9
CONECT      C1     4 N1   H10  H11  H12
CONECT      C3     4 N1   C4   H13  H14
CONECT      N2     3 C4   C5   H15
CONECT      N7     2 C5   C8
CONECT      C9     3 C8   C10  C13
CONECT      C12    3 C10  N5   H16
CONECT      N5     3 C12  N4   H17
CONECT      N4     2 N5   C11
CONECT      C11    3 C10  N4   H18
CONECT      N6     2 N3   C13
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C3
CONECT      H14    1 C3
CONECT      H15    1 N2
CONECT      H16    1 C12
CONECT      H17    1 N5
CONECT      H18    1 C11
END   
HET    26K             37
HETNAM     26K N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyri
HETNAM   2 26K midin-5-yl]ethane-1,2-diamine
FORMUL      26K    C13 H17 N7

RESIDUE   26L     50
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C6   C2   H4
CONECT      C6     4 C1   C5   N2   H5
CONECT      C5     4 C6   C4   H6   H7
CONECT      C4     4 C5   C3   H8   H9
CONECT      C3     4 C4   C2   H10  H11
CONECT      C2     4 C1   C3   H12  H13
CONECT      N2     3 C6   C7   H14
CONECT      C7     3 N2   C22  N3
CONECT      C22    3 C7   C21  H15
CONECT      C21    3 C22  N5   H16
CONECT      N5     3 C21  C8   N4
CONECT      C8     3 N5   N3   C9
CONECT      N3     2 C7   C8
CONECT      N4     2 N5   C20
CONECT      C20    3 N4   C9   H17
CONECT      C9     3 C8   C20  C10
CONECT      C10    3 C9   C19  C11
CONECT      C19    3 C10  C18  H18
CONECT      C18    3 C19  C17  H19
CONECT      C17    3 C18  C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C10  C12  H20
CONECT      C16    3 C17  C15  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 C1
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 N2
CONECT      H15    1 C22
CONECT      H16    1 C21
CONECT      H17    1 C20
CONECT      H18    1 C19
CONECT      H19    1 C18
CONECT      H20    1 C11
CONECT      H21    1 C16
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C13
END   
HET    26L             50
HETNAM     26L (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-
HETNAM   2 26L 5-yl]cyclohexane-1,2-diamine
FORMUL      26L    C22 H23 N5

RESIDUE   26O     43
CONECT      C1     4 C2   O5   NAL  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      NAL    3 C1   CAM HNAL
CONECT      CAM    3 NAL  NAN  SAO
CONECT      NAN    3 CAM  NAP HNAN
CONECT      SAO    1 CAM
CONECT      NAP    2 NAN  CAQ
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  OAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAR  CAV  HAW
CONECT      OAX    2 CAS HOAX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HNAL    1 NAL
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HOAX    1 OAX
END   
HET    26O             43
HETSYN     26O 2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem
HETSYN   2 26O icarbazone
HETNAM     26O N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carb
HETNAM   2 26O onothioyl)-beta-D-glucopyranosylamine
FORMUL      26O    C14 H19 N3 O6 S1

RESIDUE   26P     24
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   HOC
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO
CONECT      HOC    1 O12
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO     1 O72
END   
HET    26P             24
HETNAM     26P 2-AMINO-6-OXOPIMELIC ACID
FORMUL      26P    C7 H11 N1 O5

RESIDUE   26S     72
CONECT      C1     3 C5   C11  H1
CONECT      C2     3 C6   C11  H2
CONECT      C3     3 C7   C10  H3
CONECT      C4     3 C8   C10  H4
CONECT      C5     3 C1   C12  H5
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C4   C13  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C3   C4   C26
CONECT      C11    3 C1   C2   C27
CONECT      C12    3 C5   C6   O36
CONECT      C13    3 C7   C8   S39
CONECT      C14    3 C9   N28  N30
CONECT      C15    3 C9   N29  O37
CONECT      C16    3 N28  N29  O38
CONECT      C17    3 C21  N32  O33
CONECT      C18    4 C19  N30  H18 H18A
CONECT      C19    4 C18  N31  H19 H19A
CONECT      C20    4 C21  N30  H20 H20A
CONECT      C21    4 C17  C20  N31  H21
CONECT      C22    4 C26  H22 H22A H22B
CONECT      C23    4 O36  H23 H23A H23B
CONECT      C24    4 O37  H24 H24A H24B
CONECT      C25    4 O38  H25 H25A H25B
CONECT      C26    4 C10  C22  H26 H26A
CONECT      C27    4 C11  N32  H27 H27A
CONECT      N28    2 C14  C16
CONECT      N29    2 C15  C16
CONECT      N30    3 C14  C18  C20
CONECT      N31    3 C19  C21  S39
CONECT      N32    3 C17  C27 HN32
CONECT      O33    1 C17
CONECT      O34    1 S39
CONECT      O35    1 S39
CONECT      O36    2 C12  C23
CONECT      O37    2 C15  C24
CONECT      O38    2 C16  C25
CONECT      S39    4 C13  N31  O34  O35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN32    1 N32
END   
HET    26S             72
HETNAM     26S (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)
HETNAM   2 26S sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
FORMUL      26S    C27 H33 N5 O6 S1

RESIDUE   26U     53
CONECT      C15    4 C33  C14  H15 H15A
CONECT      C33    4 C15  C17  H33 H33A
CONECT      C17    4 C33  C12  C49  H17
CONECT      C12    4 C17  H12 H12A H12B
CONECT      C49    4 C17  H49 H49A H49B
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    26U             53
HETNAM     26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-proli
HETNAM   2 26U namide
FORMUL      26U    C19 H28 N4 O2

RESIDUE   26Z     41
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    3 C07 HN03 HN0A
CONECT      N04    3 C15 HN04 HN0B
CONECT      N05    3 S26 HN05 HN0C
CONECT      C06    3 C07  C10  S25
CONECT      C07    3 N01  N03  C06
CONECT      C08    3 N01  N02  S25
CONECT      C09    3 N02  C17  C21
CONECT      C10    3 C06  C11  O22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N04  C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C09  C20  H21
CONECT      O22    1 C10
CONECT      O23    1 S26
CONECT      O24    1 S26
CONECT      S25    2 C06  C08
CONECT      S26    4 N05  C19  O23  O24
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT     HN05    1 N05
CONECT     HN0C    1 N05
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    26Z             41
HETNAM     26Z 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}b
HETNAM   2 26Z enzenesulfonamide
FORMUL      26Z    C16 H15 N5 O3 S2

RESIDUE   270     17
CONECT      N1     2 C1   C2
CONECT      C1     4 N1   N3   N2   H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N3
CONECT      N3     2 C1   C7
CONECT      N2     3 C1   H21  H22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    270             17
HETSYN     270 ZK-800270
HETNAM     270 2H-BENZOIMIDAZOL-2-YLAMINE
FORMUL      270    C7 H7 N3

RESIDUE   271     20
CONECT      N03    3 C04  C23  H03
CONECT      C04    4 N03 H041 H042 H043
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H03    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    271             20
HETNAM     271 N-methyl-1-phenylmethanamine
FORMUL      271    C8 H11 N1

RESIDUE   272     27
CONECT      C1     3 C2   C6   O24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   N11
CONECT      N11    2 O10  C12
CONECT      C12    3 C4   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O22    2 C16  H22
CONECT      O23    2 C14  H23
CONECT      O24    2 C1   H24
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    272             27
HETNAM     272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
FORMUL      272    C13 H9 N1 O4

RESIDUE   273     20
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     3 C5   N7   N8
CONECT      N7     3 C6   H71  H72
CONECT      N8     2 C6   H8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 N8
END   
HET    273             20
HETNAM     273 cyclopentanecarboximidamide
FORMUL      273    C6 H12 N2

RESIDUE   274     69
CONECT      C22    3 O4   C19  N4
CONECT      O4     1 C22
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18 H211 H212 H213
CONECT      C20    3 C19  C23  N3
CONECT      C23    4 C20 H231 H232 H233
CONECT      N3     3 C20  C17  H3
CONECT      C17    3 C18  N3   C16
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  C15
CONECT      C12    3 C14  C9   C13
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 C14  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C15  C13  H2
CONECT      C13    3 C12  N2   C11
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C9   C10  S1
CONECT      S1     4 C8   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   C3
CONECT      C7     4 N1  H7C1 H7C2 H7C3
CONECT      C3     3 N1   C1   C6
CONECT      C1     3 C3   C2   H1
CONECT      C2     3 C1   CL1  C4
CONECT      CL1    1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C24    4 C27  N4  H241 H242
CONECT      C27    4 C24  N5  H271 H272
CONECT      N5     3 C27  C28  C26
CONECT      C28    4 N5  H281 H282 H283
CONECT      C26    4 N5   C25 H261 H262
CONECT      C25    4 C26  N4  H251 H252
CONECT      N4     3 C22  C24  C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    274             69
HETSYN     274 MET KINASE INHIBITOR
HETNAM     274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI
HETNAM   2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH
HETNAM   3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE
FORMUL      274    C28 H30 Cl1 N5 O4 S1

RESIDUE   275     20
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C7
CONECT      N6     3 C5   H61  H62
CONECT      C7     3 C5   N8   H7
CONECT      N8     3 C2   C7   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    275             20
HETNAM     275 5-amino-1,2-dimethylpyridinium
FORMUL      275    C7 H11 N2 1+

RESIDUE   276     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O17
CONECT      C10    3 C4   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12 H131 H132 H133
CONECT      O17    2 C6   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N27
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N27    3 C20  C28 HN27
CONECT      C28    3 N27  N29  N32
CONECT      N29    2 C21  C28
CONECT      N32    3 C28  C33 HN32
CONECT      C33    3 N32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C43
CONECT      C36    3 C35  C37 CL44
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C43    4 C35  F45  F46  F47
CONECT     CL44    1 C36
CONECT      F45    1 C43
CONECT      F46    1 C43
CONECT      F47    1 C43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    276             47
HETNAM     276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be
HETNAM   2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
FORMUL      276    C21 H15 Cl1 F3 N5 O2

RESIDUE   277     53
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C15  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   N20  H6
CONECT      C15    4 C3   C17  C35  H15
CONECT      C17    4 C15  C18  N33  H17
CONECT      C18    3 C17  N19  O32
CONECT      N19    3 C18  C42  C45
CONECT      N20    3 C6   C22  C23
CONECT      C22    3 N20  C27  O31
CONECT      C23    4 N20 H231 H232 H233
CONECT      C27    4 C22 H271 H272 H273
CONECT      O31    1 C22
CONECT      O32    1 C18
CONECT      N33    3 C17 H331 H332
CONECT      C35    4 C15 H351 H352 H353
CONECT      C42    4 N19  C43 H421 H422
CONECT      C43    4 C42  C44  F52  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 N19  C44 H451 H452
CONECT      F52    1 C43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    277             53
HETNAM     277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-
HETNAM   2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID
HETNAM   3 277 E
FORMUL      277    C17 H30 F1 N3 O2

RESIDUE   278     18
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C7
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   H81  H82
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 N8
CONECT      H82    1 N8
END   
HET    278             18
HETNAM     278 1-(1-methyl-1H-pyrrol-2-yl)methanamine
FORMUL      278    C6 H10 N2

RESIDUE   279     50
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C5   C9   H3
CONECT      C4     3 C6   N22  H4
CONECT      C5     3 C1   C3   C13
CONECT      C6     3 C4   C8   C14
CONECT      C7     3 C2   C9   C15
CONECT      C8     3 C6   C10  C16
CONECT      C9     3 C3   C7   N23
CONECT      C10    3 C8   C12  N22
CONECT      C11    3 N20  N21  H11
CONECT      C12    3 C10  N21  N23
CONECT      C13    3 C5   N25  O26
CONECT      C14    3 C6   N24  O27
CONECT      C15    4 C7  H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      C17    4 C19 H171 H172 H173
CONECT      C18    4 O28 H181 H182 H183
CONECT      C19    4 C17  N24 H191 H192
CONECT      N20    2 C11  N22
CONECT      N21    2 C11  C12
CONECT      N22    3 C4   C10  N20
CONECT      N23    3 C9   C12  H23
CONECT      N24    3 C14  C19  H24
CONECT      N25    3 C13  O28  H25
CONECT      O26    1 C13
CONECT      O27    1 C14
CONECT      O28    2 C18  N25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 N23
CONECT      H24    1 N24
CONECT      H25    1 N25
END   
HET    279             50
HETNAM     279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-
HETNAM   2 279 5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
FORMUL      279    C19 H22 N6 O3

RESIDUE   27A     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   N1   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      C9     4 C10  N2   H9   H9A
CONECT      C10    4 C9   N1   H10 H10A
CONECT      C11    4 N2   H11 H11A H11B
CONECT      C12    4 C4   N3   H12 H12A
CONECT      C13    3 N5   S1   N4
CONECT      N5     3 C13  HN5 HN5A
CONECT      S1     1 C13
CONECT      N4     2 C13  N3
CONECT      N3     2 C12  N4
CONECT      N1     3 C3   C7   C10
CONECT      N2     3 C8   C9   C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    27A             38
HETNAM     27A (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothi
HETNAM   2 27A oamide
FORMUL      27A    C13 H19 N5 S1

RESIDUE   27B     21
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C11
CONECT      O13    2 C12  H1
CONECT      C11    3 C12  C2   C10
CONECT      C2     3 C11  BR1  C3
CONECT      BR1    1 C2
CONECT      C10    3 C11  C9   H2
CONECT      C9     3 C10  C8   H3
CONECT      C8     3 C9   C3   C7
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      H1     1 O13
CONECT      H2     1 C10
CONECT      H3     1 C9
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C4
END   
HET    27B             21
HETNAM     27B 1-bromonaphthalene-2-carboxylic acid
FORMUL      27B    C11 H7 Br1 O2

RESIDUE   27C     36
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 P    C5
CONECT      C1C    4 C2C  OP3  H1C H1CA
CONECT      C2C    4 C1C  C3C  H2C H2CA
CONECT      C3C    4 C2C  C4C  H3C H3CA
CONECT      C4C    4 C3C  H4C H4CA H4CB
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P    C1C
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H4C    1 C4C
CONECT     H4CA    1 C4C
CONECT     H4CB    1 C4C
xxCONECT     HOP1    1 OP1
END   
HET    27C             36
HETSYN     27C Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynic
HETSYN   2 27C otinamide mononucleotide, bound form
HETNAM     27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-al
HETNAM   2 27C pha-D-arabinofuranose
FORMUL      27C    C9 H18 F1 O7 P1

RESIDUE   27F     28
CONECT      CAB    3 OAA  CAK  N
CONECT      OAA    1 CAB
CONECT      CAK    3 CAB  CAJ  CAF
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAK  CAG  N1
CONECT      CAD    3 CAL  N    N1
CONECT      CAL    3 CAD  CAQ  CAM
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAR  CAN
CONECT      CAR    2 CAO  NAS
CONECT      NAS    1 CAR
CONECT      CAN    3 CAO  CAM  HAN
CONECT      N      3 CAB  CAD  H
CONECT      CAM    3 CAL  CAN  HAM
CONECT      N1     2 CAF  CAD
CONECT      H      1 N
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
END   
HET    27F             28
HETNAM     27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE
FORMUL      27F    C15 H9 N3 O1

RESIDUE   27O     43
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   C13
CONECT      C7     4 C6   C8   C12  H3
CONECT      C8     4 C7   C9   H4   H21
CONECT      C10    4 C11  C9   H5   H6
CONECT      C13    3 C6   C18  C14
CONECT      C15    3 C16  C14  H7
CONECT      C17    3 C18  C16  H8
CONECT      O1     1 C2
CONECT      C2     3 O1   O    C1
CONECT      O      2 C2   H9
CONECT      C1     4 C2   C    C3   H10
CONECT      C      4 C1   H11  H12  H13
CONECT      C3     3 C4   C1   C18
CONECT      C18    3 C13  C17  C3
CONECT      C16    3 C15  C17  H14
CONECT      C14    3 C13  C15  H15
CONECT      C12    4 C7   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C9     4 C8   C10  H20  H22
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C15
CONECT      H8     1 C17
CONECT      H9     1 O
CONECT      H10    1 C1
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C16
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C8
CONECT      H22    1 C9
END   
HET    27O             43
HETSYN     27O (R)-Vedaprofen
HETNAM     27O (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
FORMUL      27O    C19 H22 O2

RESIDUE   27P     44
CONECT      CAR    4 CAS  NAA  HAR HARA
CONECT      CAS    4 CAR  CAU  HAS HASA
CONECT      CAU    4 CAS  CAT  HAU HAUA
CONECT      CAT    4 CAU  NAA  HAT HATA
CONECT      NAA    3 CAR  CAT  CAB
CONECT      CAB    4 NAA  CAC  HAB HABA
CONECT      CAC    4 CAB  OAD  HAC HACA
CONECT      OAD    2 CAC  CAE
CONECT      CAE    3 OAD  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    4 CAH  CAL  HAK HAKA
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    27P             44
HETNAM     27P 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
FORMUL      27P    C19 H23 N1 O1

RESIDUE   27R     32
CONECT      C4     3 C5   BR   C3
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C1   H2
CONECT      C7     3 C8   C14  C
CONECT      C8     3 C7   C9   H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 O2   O1   C12
CONECT      O2     1 C13
CONECT      O1     2 C13  H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    3 C10  C12  C14
CONECT      C9     3 C8   C10  H8
CONECT      C14    3 C7   C11  N
CONECT      N      3 C14  H9   H10
CONECT      C      3 C7   O    C1
CONECT      O      1 C
CONECT      C1     3 C6   C    C2
CONECT      BR     1 C4
CONECT      C3     3 C4   C2   H11
CONECT      C2     3 C1   C3   H12
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C10
CONECT      H5     1 O1
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C9
CONECT      H9     1 N
CONECT      H10    1 N
CONECT      H11    1 C3
CONECT      H12    1 C2
END   
HET    27R             32
HETSYN     27R Bromfenac
HETNAM     27R [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
FORMUL      27R    C15 H12 Br1 N1 O3

RESIDUE   27U     54
CONECT      C3     3 O1   C2   N1
CONECT      O1     1 C3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C17  H1   H1A
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C3   C7   C4
CONECT      C7     4 N1   C8   C6   H7
CONECT      C8     3 C7   O2   N2
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N1   C5   H4   H4A
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C16  C12
CONECT      C16    3 C13  N3   N4
CONECT      N3     2 C16  HN3
CONECT      N4     3 C16  HN4 HN4A
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    27U             54
HETNAM     27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-proli
HETNAM   2 27U namide
FORMUL      27U    C22 H26 N4 O2

RESIDUE   27X     32
CONECT      C01    3 C02  C06  N15
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  N16
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  N12
CONECT      N07    3 C04  C08  C13
CONECT      C08    3 N07  C09  O10
CONECT      C09    3 C05  C08  C11
CONECT      O10    1 C08
CONECT      C11    3 C09  C14  H11
CONECT      N12    2 C06  C14
CONECT      C13    4 N07 H131 H132 H133
CONECT      C14    3 C11  N12  C17
CONECT      N15    3 C01 H151 H152
CONECT      N16    3 C03 H161 H162
CONECT      C17    3 C14  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      H02    1 C02
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    27X             32
HETNAM     27X AMMOSAMIDE 272
FORMUL      27X    C13 H12 N4 O3

RESIDUE   27Y     13
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C08
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  BR   C06
CONECT      BR     1 C04
CONECT      C06    3 C04  N07  H4
CONECT      N07    3 C06  C08  H3
CONECT      C08    3 C02  N07  O09
CONECT      O09    1 C08
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H4     1 C06
CONECT      H3     1 N07
END   
HET    27Y             13
HETNAM     27Y 5-bromo-3-hydroxypyridin-2(1H)-one
FORMUL      27Y    C5 H4 Br1 N1 O2

RESIDUE   27Z     31
CONECT      C1     3 C12  O21  N22
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      N3     3 C14  C15  HN3
CONECT      N4     3 S2   HN4 HN4A
CONECT      C12    3 C1   S1   C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    1 C1
CONECT      N22    3 C1  HN22 HN2B
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2B    1 N22
END   
HET    27Z             31
HETNAM     27Z 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-car
HETNAM   2 27Z boxamide
FORMUL      27Z    C10 H11 N5 O3 S2

RESIDUE   280     14
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
END   
HET    280             14
HETNAM     280 1-methyl-1H-imidazole-5-carbaldehyde
FORMUL      280    C5 H6 N2 O1

RESIDUE   281     58
CONECT      C35    3 N42  C36  C34
CONECT      N42    2 C35  S41
CONECT      S41    2 N42  N40
CONECT      N40    2 S41  C36
CONECT      C36    3 C35  N40  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C34  H39
CONECT      C34    3 C35  C39  S32
CONECT      S32    4 C34  O33  O32  N31
CONECT      O33    1 S32
CONECT      O32    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO25    1 O25
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    281             58
HETNAM     281 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-B
HETNAM   2 281 ENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDR
HETNAM   3 281 OXY)PHOSPHORYL]PROPANOIC ACID
FORMUL      281    C20 H25 N4 O6 P1 S2

RESIDUE   282     15
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 C3   N7   H8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
END   
HET    282             15
HETNAM     282 3-methoxypyridine
FORMUL      282    C6 H7 N1 O1

RESIDUE   283     37
CONECT      C      3 C1   C4   H
CONECT      C1     3 C    C9   H1
CONECT      C2     3 C3   C9   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C    C3   O
CONECT      O      2 C4   C5
CONECT      C5     4 O    C8   H51  H52
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     2 C6   C8
CONECT      C8     2 C5   C7
CONECT      C9     3 C1   C2   S
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      S      4 C9   O1   O2   N
CONECT      C10    4 N    C13 H101 H102
CONECT      N      3 S    C10  C11
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11  S1   C13  H12
CONECT      S1     2 C12  HS1
CONECT      C13    4 C10  C12 H131 H132
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HS1    1 S1
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    283             37
HETNAM     283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN
HETNAM   2 283 E-3-THIOL
FORMUL      283    C14 H17 N1 O3 S2

RESIDUE   284     20
CONECT      N1     3 C2   C6   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C7   C5   H4
CONECT      C7     4 C4   H71  H72  H73
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71A H72A
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H5     1 C5
CONECT     H71A    1 N7
CONECT     H72A    1 N7
END   
HET    284             20
HETNAM     284 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine
FORMUL      284    C6 H12 N2

RESIDUE   285     21
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C2M  C3   H2
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     4 C2   C3M  O4   H3
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      O4     2 C3   C5
CONECT      C5     4 N1   O4   C5M  H5
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3     1 C3
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H5     1 C5
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
END   
HET    285             21
HETNAM     285 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
FORMUL      285    C6 H13 N1 O1

RESIDUE   286     19
CONECT      C1N    4 N1  H1N1 H1N2 H1N3
CONECT      N1     3 C1N  C2   C6
CONECT      C2     3 N1   C3   C21
CONECT      C3     3 C2   C4   H3
CONECT      C21    3 C2   C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    286             19
HETNAM     286 2-ethenyl-1-methylpyridinium
FORMUL      286    C8 H10 N1 1+

RESIDUE   287     60
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C10  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C4   C13  H7
CONECT      C8     3 C10  C15  H8
CONECT      C9     3 C11  N28  H9
CONECT      C10    3 C4   C8   C19
CONECT      C11    3 C9   C14  C20
CONECT      C12    3 C5   C6   C25
CONECT      C13    3 C7   C15  C21
CONECT      C14    3 C11  C16  C22
CONECT      C15    3 C8   C13  N29
CONECT      C16    3 C14  C18  N28
CONECT      C17    3 N26  N27  H17
CONECT      C18    3 C16  N27  N29
CONECT      C19    3 C10  N31  O32
CONECT      C20    3 C11  N30  O33
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C14 H221 H222 H223
CONECT      C23    4 C25 H231 H232 H233
CONECT      C24    4 O34 H241 H242 H243
CONECT      C25    4 C12  C23  N30  H25
CONECT      N26    2 C17  N28
CONECT      N27    2 C17  C18
CONECT      N28    3 C9   C16  N26
CONECT      N29    3 C15  C18  H29
CONECT      N30    3 C20  C25  H30
CONECT      N31    3 C19  O34  H31
CONECT      O32    1 C19
CONECT      O33    1 C20
CONECT      O34    2 C24  N31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H29    1 N29
CONECT      H30    1 N30
CONECT      H31    1 N31
END   
HET    287             60
HETNAM     287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl
HETNAM   2 287 -N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-
HETNAM   3 287 carboxamide
FORMUL      287    C25 H26 N6 O3

RESIDUE   288     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 C2   C7   HN5
CONECT      C6     3 C2   C9   H6
CONECT      C7     3 C3   N5   C10
CONECT      C8     3 C4   C9  CL11
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 C7   N12  O13
CONECT     CL11    1 C8
CONECT      N12    3 C10  C14  H12
CONECT      O13    1 C10
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    4 C14  N16  O17  H15
CONECT      N16    3 C15  C18  C19
CONECT      O17    2 C15  H17
CONECT      C18    4 N16  C20  C21  H18
CONECT      C19    4 N16  C22 H191 H192
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    4 C18  C24 H211 H212
CONECT      C22    4 C19  O25 H221 H222
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C21  C23 H241 H242
CONECT      O25    2 C22  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    288             49
HETNAM     288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY
HETNAM   2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE
FORMUL      288    C18 H24 Cl1 N3 O3

RESIDUE   289     28
CONECT      O7     2 C7   HO7
CONECT      C7     4 O7   C6   H7   H7A
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO7    1 O7
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    289             28
HETNAM     289 D-glycero-alpha-D-manno-heptopyranose
FORMUL      289    C7 H14 O7

RESIDUE   28A     27
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  C03  C15
CONECT      C03    3 C02  C04  H2
CONECT      C04    4 C03  C05  H3   H4
CONECT      C05    3 C04  C06  N14
CONECT      C06    3 C05  C07  C13
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  O09  C11
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  H6   H7   H8
CONECT      C11    3 C08  C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C06  C12  H11
CONECT      N14    2 C05  C15
CONECT      C15    3 C02  N14  O16
CONECT      O16    1 C15
CONECT      H1     1 O01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C13
END   
HET    28A             27
HETNAM     28A 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one
FORMUL      28A    C12 H11 N1 O3

RESIDUE   28B     24
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N16
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03  H1
CONECT      C05    3 C03  C06  H2
CONECT      C06    3 C05  C07  C15
CONECT      C07    3 C06  C08  C14
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C07  C11  H6
CONECT      C15    3 C06  N16  H7
CONECT      N16    3 C02  C15  H8
CONECT      H1     1 O04
CONECT      H2     1 C05
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 N16
END   
HET    28B             24
HETNAM     28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile
FORMUL      28B    C12 H8 N2 O2

RESIDUE   28E     35
CONECT      OAB    2 CAT  H1
CONECT      CAT    3 OAB  CAK  CAN
CONECT      CAK    3 CAT  CAY  H2
CONECT      CAY    3 CAK  OAG  CBD
CONECT      OAG    2 CAY  H3
CONECT      CBD    3 CAY  CAP  CBC
CONECT      CAP    4 CBD  CBE  H4   H5
CONECT      CAN    3 CAT  CBC  H6
CONECT      CBC    3 CBD  CAN  OAR
CONECT      OAR    2 CBC  CBF
CONECT      CBF    4 OAR  CBE  CBA  H7
CONECT      CBE    4 CAP  CBF  OAQ  H8
CONECT      OAQ    2 CBE  H9
CONECT      CBA    3 CBF  CAO  CAJ
CONECT      CAO    3 CBA  CAV  H10
CONECT      CAV    3 CAO  OAD  CAU
CONECT      OAD    2 CAV  H11
CONECT      CAU    3 CAV  OAC  CAI
CONECT      OAC    2 CAU  H12
CONECT      CAI    3 CAU  CAJ  H13
CONECT      CAJ    3 CBA  CAI  H14
CONECT      H1     1 OAB
CONECT      H2     1 CAK
CONECT      H3     1 OAG
CONECT      H4     1 CAP
CONECT      H5     1 CAP
CONECT      H6     1 CAN
CONECT      H7     1 CBF
CONECT      H8     1 CBE
CONECT      H9     1 OAQ
CONECT      H10    1 CAO
CONECT      H11    1 OAD
CONECT      H12    1 OAC
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
END   
HET    28E             35
HETSYN     28E Epicatechin
HETNAM     28E (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene
HETNAM   2 28E -3,5,7-triol
FORMUL      28E    C15 H14 O6

RESIDUE   28F     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      O5     1 C4
CONECT      N6     3 C7   C4   H6
CONECT      C7     3 N6   N8   S15
CONECT      C9     3 C10  C14  N8
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  N13  O16
CONECT      C14    3 C9   N13  S15
CONECT      C19    4 C20  C18  H8   H9
CONECT      C20    4 C19  O21  H10  H11
CONECT      C22    4 C18  O21  H12  H13
CONECT      C24    3 N25  C23  H14
CONECT      N25    2 C24  C26
CONECT      N3     3 C2   C4   H15
CONECT      C4     3 O5   N6   N3
CONECT      N8     2 C7   C9
CONECT      N13    2 C12  C14
CONECT      S15    2 C7   C14
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  C18  H16  H17
CONECT      C18    4 C19  C22  C17  H18
CONECT      O21    2 C20  C22
CONECT      C23    3 C11  C24  C28
CONECT      C26    3 N25  N27  H19
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H20
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 N6
CONECT      H7     1 C10
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 N3
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C26
CONECT      H20    1 C28
END   
HET    28F             48
HETNAM     28F 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3
HETNAM   2 28F -ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea
FORMUL      28F    C18 H20 N6 O3 S1

RESIDUE   28G     55
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     4 C2   N4   H4   H5
CONECT      C8     3 N9   N7   S16
CONECT      C10    3 C11  C15  N9
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C12  O17  N14
CONECT      C15    3 C10  N14  S16
CONECT      O17    2 C13  C18
CONECT      C19    4 C18  N20  H7   H8
CONECT      C21    4 C22  N20  H9   H10
CONECT      C22    4 C21  O23  H11  H12
CONECT      C24    4 C25  O23  H13  H14
CONECT      C27    3 C28  C26  H15
CONECT      C31    3 C26  N30  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C28  N30  H18
CONECT      C26    3 C12  C27  C31
CONECT      C5     3 N7   N4   O6
CONECT      C25    4 C24  N20  H19  H20
CONECT      C18    4 O17  C19  H21  H22
CONECT      N30    2 C31  C29
CONECT      N9     2 C8   C10
CONECT      N14    2 C13  C15
CONECT      N20    3 C19  C21  C25
CONECT      N7     3 C8   C5   H24
CONECT      N4     3 C3   C5   H25
CONECT      O6     1 C5
CONECT      O23    2 C22  C24
CONECT      S16    2 C8   C15
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C11
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C31
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H24    1 N7
CONECT      H25    1 N4
END   
HET    28G             55
HETNAM     28G 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]th
HETNAM   2 28G iazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
FORMUL      28G    C21 H24 N6 O3 S1

RESIDUE   28N     20
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   O6   C14
CONECT      C7     4 C8   O6   H7   H7A
CONECT      C8     3 C7   N9   N13
CONECT      C15    3 C14  C2   H15
CONECT      O12    1 C11
CONECT      C11    3 O12  O10  N13
CONECT      O10    2 C11  N9
CONECT      N9     2 C8   O10
CONECT      N13    3 C8   C11  C14
CONECT      O6     2 C5   C7
CONECT      C14    3 C5   C15  N13
CONECT      C2     3 C15  BR1  C3
CONECT      BR1    1 C2
CONECT      C3     3 C4   C2   H3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT      H3     1 C3
END   
HET    28N             20
HETNAM     28N 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-on
HETNAM   2 28N e
FORMUL      28N    C9 H5 Br1 N2 O3

RESIDUE   28O     38
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     4 C7   H4   H5   H6
CONECT      C9     4 C7   H7   H8   H9
CONECT      C10    4 C7   H10  H11  H12
CONECT      O11    2 C4   C12
CONECT      C12    4 O11  H13  H14  H15
CONECT      C13    3 C1   C14  C20
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C18  H17
CONECT      C18    3 N16  C19  H16
CONECT      C19    3 C18  C20  H18
CONECT      C20    3 C13  C19  H19
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H17    1 N16
CONECT      H16    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C20
END   
HET    28O             38
HETNAM     28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
FORMUL      28O    C16 H19 N1 O2

RESIDUE   28P     49
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAP  HAU
CONECT      CAP    3 CAQ  CAU  CAO
CONECT      CAO    4 CAP  CAN  HAO HAOA
CONECT      CAN    3 CAO  CAV  CAM
CONECT      CAV    3 CAN  CAW  HAV
CONECT      CAW    3 CAV  CAK  HAW
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAW  CAL  OAJ
CONECT      OAJ    2 CAK  CAI
CONECT      CAI    4 OAJ  CAH  HAI HAIA
CONECT      CAH    4 CAI  CAG  HAH HAHA
CONECT      CAG    4 CAH  N1   HAG HAGA
CONECT      N1     3 CAG  CAX  CAB
CONECT      CAX    4 N1   HAX HAXA HAXB
CONECT      CAB    4 N1   CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    3 CAC  OAF  OAE
CONECT      OAF    1 CAD
CONECT      OAE    2 CAD HOAE
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HOAE    1 OAE
END   
HET    28P             49
HETNAM     28P N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
FORMUL      28P    C20 H25 N1 O3

RESIDUE   28Q     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   O28
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   N11  H5
CONECT      N11    3 C10  C13  H6
CONECT      C13    3 C7   N11  O14
CONECT      O14    1 C13
CONECT      C15    4 C4   C16  H7   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  N23
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C17  C21  H14
CONECT      N23    3 C20  S24  H15
CONECT      S24    4 N23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    4 S24  H16  H17  H18
CONECT      O28    2 C3   C29
CONECT      C29    4 O28  H19  H20  H21
CONECT      C30    4 C2   C31  C32  C33
CONECT      C31    4 C30  H22  H23  H24
CONECT      C32    4 C30  H25  H26  H27
CONECT      C33    4 C30  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 N11
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 N23
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
CONECT      H22    1 C31
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 C33
END   
HET    28Q             62
HETNAM     28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyr
HETNAM   2 28Q idin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
FORMUL      28Q    C25 H30 N2 O4 S1

RESIDUE   28R     58
CONECT      C1     3 C2   C6   C27
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   O21
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C5   N8   O11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C15
CONECT      C10    3 C9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  N16
CONECT      C15    3 C9   C14  H5
CONECT      N16    3 C14  S17  H6
CONECT      S17    4 N16  O18  O19  C20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C20    4 S17  H7   H8   H9
CONECT      O21    2 C4   C22
CONECT      C22    4 O21  H10  H11  H12
CONECT      C23    4 C3   C24  C25  C26
CONECT      C24    4 C23  H13  H14  H15
CONECT      C25    4 C23  H16  H17  H18
CONECT      C26    4 C23  H19  H20  H21
CONECT      C27    3 C1   C28  C34
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C32  H22
CONECT      C32    3 N30  C33  H23
CONECT      C33    3 C32  C34  H24
CONECT      C34    3 C27  C33  H25
CONECT      H1     1 C2
CONECT      H2     1 C6
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C15
CONECT      H6     1 N16
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 N30
CONECT      H23    1 C32
CONECT      H24    1 C33
CONECT      H25    1 C34
END   
HET    28R             58
HETNAM     28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi
HETNAM   2 28R n-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
FORMUL      28R    C24 H25 N3 O5 S1

RESIDUE   28S     25
CONECT      C1     3 BR1  C2   C6
CONECT      N1     2 C7   C8
CONECT      BR1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C4   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C7   C9   HN3
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N3   C5
CONECT      C8     3 N1   N2   H8
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    28S             25
HETSYN     28S SMER28
HETNAM     28S 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine
FORMUL      28S    C11 H10 Br1 N3

RESIDUE   28V     59
CONECT      S1     4 O2   O3   N4   C33
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   C5   H1
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C8   C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O31
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H9
CONECT      C19    3 C17  C20  C26
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  N24  H10
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H11
CONECT      C26    3 C19  C25  H12
CONECT      C27    4 C15  C28  C29  C30
CONECT      C28    4 C27  H13  H14  H15
CONECT      C29    4 C27  H16  H17  H18
CONECT      C30    4 C27  H19  H20  H21
CONECT      O31    2 C14  C32
CONECT      C32    4 O31  H22  H23  H24
CONECT      C33    4 S1   H25  H26  H27
CONECT      H1     1 N4
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C16
CONECT      H9     1 C18
CONECT      H10    1 N22
CONECT      H11    1 C25
CONECT      H12    1 C26
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C33
END   
HET    28V             59
HETNAM     28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydr
HETNAM   2 28V opyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamid
HETNAM   3 28V e
FORMUL      28V    C24 H27 N3 O4 S1

RESIDUE   28W     63
CONECT      CAL    3 CAJ  CBB  H1
CONECT      CAJ    3 CAL  CAI  H2
CONECT      CAI    3 CAJ  CAK  H3
CONECT      CAK    3 CAI  CAM  H4
CONECT      CAM    3 CAK  CBB  H5
CONECT      CBB    3 CAL  CAM  CAQ
CONECT      CAQ    4 CBB  NAU  H6   H7
CONECT      NAU    3 CAQ  CAZ  H8
CONECT      CAZ    3 NAU  OAE  CBI
CONECT      OAE    1 CAZ
CONECT      CBI    4 CAZ  N    CBD  H9
CONECT      N      3 CBI  CA   H10
CONECT      CA     4 N    CB   C    H12
CONECT      CB     4 CA   CG   H13  H14
CONECT      CG     4 CB   CD2  CD1  H15
CONECT      CD2    4 CG   H16  H17  H18
CONECT      CD1    4 CG   H19  H20  H21
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    OAG  H22
CONECT      OAG    2 NAT  H23
CONECT      CBD    3 CBI  CBF  CBC
CONECT      CBF    3 CBD  CAO  CBE
CONECT      CAO    3 CBF  CAN  H24
CONECT      CAN    3 CAO  CBA  H25
CONECT      CBA    3 CAN  CLH  CAP
CONECT      CLH    1 CBA
CONECT      CAP    3 CBA  CBE  H26
CONECT      CBE    3 CBF  CAP  NAW
CONECT      NAW    3 CBE  CBC  H27
CONECT      CBC    3 CBD  NAW  CAX
CONECT      CAX    3 CBC  OAC  NAS
CONECT      OAC    1 CAX
CONECT      NAS    3 CAX  OAF  H28
CONECT      OAF    2 NAS  H29
CONECT      H1     1 CAL
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAK
CONECT      H5     1 CAM
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 NAU
CONECT      H9     1 CBI
CONECT      H10    1 N
CONECT      H12    1 CA
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CG
CONECT      H16    1 CD2
CONECT      H17    1 CD2
CONECT      H18    1 CD2
CONECT      H19    1 CD1
CONECT      H20    1 CD1
CONECT      H21    1 CD1
CONECT      H22    1 NAT
CONECT      H23    1 OAG
CONECT      H24    1 CAO
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 NAW
CONECT      H28    1 NAS
CONECT      H29    1 OAF
END   
HET    28W             63
HETNAM     28W 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-met
HETNAM   2 28W hyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydr
HETNAM   3 28W oxy-1H-indole-2-carboxamide
FORMUL      28W    C24 H28 Cl1 N5 O5

RESIDUE   28X     36
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   P59
CONECT      P59    4 OG1  O60  O69  O61
CONECT      O60    1 P59
CONECT      O69    2 P59  H58
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O      1 C
CONECT      O61    2 P59  C62
CONECT      C62    4 O61  C63  H64  H65
CONECT      C63    4 C62  C64  H66  H67
CONECT      C64    4 C63  O66  C67  H68
CONECT      O66    2 C64  H69
CONECT      C67    4 C64  O68  H70  H71
CONECT      O68    2 C67  H72
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      HB     1 CB
xxCONECT      H58    1 O69
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H64    1 C62
CONECT      H65    1 C62
CONECT      H66    1 C63
CONECT      H67    1 C63
CONECT      H68    1 C64
CONECT      H69    1 O66
CONECT      H70    1 C67
CONECT      H71    1 C67
CONECT      H72    1 O68
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    28X             36
HETNAM     28X O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphory
HETNAM   2 28X l]-L-threonine
FORMUL      28X    C8 H18 N1 O8 P1

RESIDUE   290     17
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   C61
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     3 C4   C2   HN3
CONECT      O2     1 C2
CONECT      C2     3 N1   N3   O2
CONECT      C61    4 C6   H61 H61A H61B
CONECT      N9     3 C4   C8   HN9
CONECT      N7     2 C5   C8
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     H61B    1 C61
CONECT      HN9    1 N9
END   
HET    290             17
HETNAM     290 6-methyl-3,9-dihydro-2H-purin-2-one
FORMUL      290    C6 H6 N4 O1

RESIDUE   291     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O1     2 C1   C9
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C8
CONECT      C8     3 O7   N1   O8
CONECT      N1     3 C8   HN1 HN1A
CONECT      O8     1 C8
CONECT      C9     4 O1   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    291             39
HETNAM     291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he
HETNAM   2 291 ptopyranoside
FORMUL      291    C11 H19 N1 O8

RESIDUE   292     39
CONECT      C1     4 C2   C3  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   N9
CONECT      N7     3 C6   N8   H7
CONECT      N8     2 C4   N7
CONECT      N9     3 C6   C10  H9
CONECT      C10    3 N9   C11  O22
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C14  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  H21
CONECT      O22    1 C10
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    292             39
HETSYN     292 PNU-292137 INHIBITOR
HETNAM     292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI
HETNAM   2 292 DE
FORMUL      292    C18 H17 N3 O1

RESIDUE   293     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    293             27
HETSYN     293 2-deoxy-L-glycero-D-manno-heptose
HETNAM     293 (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-p
HETNAM   2 293 yran-2,4,5-triol
FORMUL      293    C7 H14 O6

RESIDUE   294     48
CONECT      C10    4 C5   C9   H10 H10A
CONECT      C14    3 C15  C19  S11
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C21    3 C22  C26  O20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  F28  F29  F30
CONECT      O1     2 N2   HO1
CONECT      N2     3 O1   C3   HN2
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C10  C3   C6   S11
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     4 C10  O8   H9   H9A
CONECT      S11    4 C14  C5   O12  O13
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O20    2 C17  C21
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    294             48
HETNAM     294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf
HETNAM   2 294 onyl)tetrahydro-2H-pyran-4-carboxamide
FORMUL      294    C19 H18 F3 N1 O6 S1

RESIDUE   295     23
CONECT      C1     3 C    C2   H1
CONECT      C      3 C1   C5   H
CONECT      C5     3 C    C4   F1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C6
CONECT      C6     4 C2   O4   C7   H6
CONECT      O4     2 C6   HO4
CONECT      C7     4 C6   C8   O3   H7
CONECT      C8     3 C7   O1   O
CONECT      O1     1 C8
CONECT      O      2 C8   HO
CONECT      O3     2 C7   HO3
CONECT      F1     1 C5
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HO     1 O
CONECT      HO3    1 O3
END   
HET    295             23
HETNAM     295 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
FORMUL      295    C9 H9 F1 O4

RESIDUE   296     27
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   C9
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  HN10 HN1A
CONECT      C11    4 C9   C12  F1   F2
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT     HO14    1 O14
END   
HET    296             27
HETNAM     296 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic 
HETNAM   2 296 acid
FORMUL      296    C10 H11 F2 N1 O3

RESIDUE   297     42
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13 HN14 HN1B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT     HN1B    1 N14
END   
HET    297             42
HETNAM     297 dodecane-1,12-diamine
FORMUL      297    C12 H28 N2

RESIDUE   298     34
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    298             34
HETNAM     298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid
HETNAM   2 298 ene]butane-1,4-diamine
FORMUL      298    C12 H20 N2

RESIDUE   299     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   O13
CONECT      C6     3 C1   C5   C12
CONECT      C7     4 C2   H71  H72  H73
CONECT      C11    3 C4   O20  H11
CONECT      C12    3 C6   O22  H12
CONECT      O13    2 C5   P14
CONECT      P14    4 O13  O15  O16  O17
CONECT      O15    2 P14  H15
CONECT      O16    2 P14  H16
CONECT      O17    1 P14
CONECT      O20    1 C11
CONECT      O22    1 C12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
END   
HET    299             25
HETSYN     299 RU78299
HETNAM     299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
FORMUL      299    C9 H9 O6 P1

RESIDUE   29A     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  N14
CONECT      C10    3 C9   C11 CL23
CONECT      C11    3 C10  N12  O24
CONECT      N12    3 C11  C13  C15
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C9   C13
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C2
CONECT      F22    1 C4
CONECT     CL23    1 C10
CONECT      O24    1 C11
CONECT      C25    4 C16  H25 H25A H25B
CONECT      C26    3 C19  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 HN28
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT     HN28    1 N28
CONECT     HO31    1 O31
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    29A             49
HETNAM     29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-
HETNAM   2 29A 1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
FORMUL      29A    C21 H18 Cl1 F2 N3 O4

RESIDUE   29B     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C11 HN10
CONECT      C11    3 C7   N10  H11
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C2
CONECT     HN10    1 N10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    29B             28
HETNAM     29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
FORMUL      29B    C14 H10 F1 N3

RESIDUE   29E     40
CONECT      C      4 N    H1   H2   H3
CONECT      N      3 C    C1   H4
CONECT      C1     4 N    C2   H6   H7
CONECT      C2     4 C1   C3   H8   H9
CONECT      C3     4 C2   C14  O    H10
CONECT      C14    3 C3   S    C15
CONECT      S      2 C14  C17
CONECT      C17    3 S    C16  H11
CONECT      C16    3 C17  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      O      2 C3   C4
CONECT      C4     3 O    C13  C5
CONECT      C13    3 C4   C12  C8
CONECT      C12    3 C13  C11  H14
CONECT      C11    3 C12  C10  H15
CONECT      C10    3 C11  C9   H16
CONECT      C9     3 C10  C8   H17
CONECT      C8     3 C13  C9   C7
CONECT      C7     3 C8   C6   H18
CONECT      C6     3 C7   C5   H19
CONECT      C5     3 C4   C6   H20
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C17
CONECT      H12    1 C16
CONECT      H13    1 C15
CONECT      H14    1 C12
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C7
CONECT      H19    1 C6
CONECT      H20    1 C5
END   
HET    29E             40
HETNAM     29E (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)p
HETNAM   2 29E ropan-1-amine
FORMUL      29E    C18 H19 N1 O1 S1

RESIDUE   29F     39
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C10  C11  HN
CONECT      O      1 C11
CONECT      C1     4 C    C2   C3   C4
CONECT      N1     2 C10  C17
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 N    N1   C7
CONECT      C11    3 N    O    C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N1   C12  C16
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    29F             39
HETNAM     29F 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one
FORMUL      29F    C18 H18 N2 O1

RESIDUE   29J     44
CONECT      O1     2 C5   H1
CONECT      C5     4 O1   C    C4   C6
CONECT      C      4 C5   C1   H2   H3
CONECT      C4     4 C5   C3   H4   H5
CONECT      C3     4 C4   C2   H6   H7
CONECT      C2     4 C3   C1   H8   H9
CONECT      C1     4 C    C2   H10  H11
CONECT      C6     4 C5   C13  C7   H12
CONECT      C13    4 C6   N    H13  H14
CONECT      N      3 C13  C15  C14
CONECT      C15    4 N    H16  H17  H18
CONECT      C14    4 N    H19  H20  H21
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H22
CONECT      C11    3 C12  C10  H23
CONECT      C10    3 C11  O    C9
CONECT      O      2 C10  H24
CONECT      C9     3 C10  C8   H25
CONECT      C8     3 C7   C9   H26
CONECT      H1     1 O1
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C12
CONECT      H23    1 C11
CONECT      H24    1 O
CONECT      H25    1 C9
CONECT      H26    1 C8
END   
HET    29J             44
HETNAM     29J 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]
HETNAM   2 29J phenol
FORMUL      29J    C16 H25 N1 O2

RESIDUE   29K     63
CONECT      C10    3 C02  C09  C11
CONECT      C13    3 C12  C14  N21
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H1
CONECT      C20    3 C15  C19  H2
CONECT      C22    4 N21  C23  H3   H4
CONECT      C24    4 C23  C25  H5   H6
CONECT      C28    3 N27  C29  C33
CONECT      O01    1 C02
CONECT      C02    3 C10  O01  N03
CONECT      N03    3 C02  C04  H7
CONECT      C04    4 N03  C05  C09  H8
CONECT      C05    4 C04  C06  H9   H10
CONECT      C06    4 C05  C07  C08  H11
CONECT      C07    4 C06  H12  H13  H14
CONECT      C08    4 C06  H15  H16  H17
CONECT      C09    3 C10  C04  C14
CONECT      C11    3 C10  C12  C33
CONECT      C12    3 C13  C11  N27
CONECT      C14    3 C13  C15  C09
CONECT      C16    3 C15  C17  N21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N21    3 C13  C22  C16
CONECT      C23    4 C22  C24  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      N26    3 C25  H24  H25
CONECT      N27    3 C28  C12  H27
CONECT      C29    3 C28  C30  H28
CONECT      C30    3 C29  C31  H29
CONECT      C31    3 C30  C32  H30
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C28  C11  C32
CONECT      H1     1 C17
CONECT      H2     1 C20
CONECT      H3     1 C22
CONECT      H4     1 C22
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 N03
CONECT      H8     1 C04
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C07
CONECT      H15    1 C08
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N26
CONECT      H25    1 N26
CONECT      H27    1 N27
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C31
CONECT      H31    1 C32
END   
HET    29K             63
HETNAM     29K (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tet
HETNAM   2 29K rahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
FORMUL      29K    C28 H30 N4 O1

RESIDUE   29Q     33
CONECT      CL     1 C13
CONECT      C13    3 CL   C12  C14
CONECT      C12    3 C13  C11  H1
CONECT      C11    3 C12  C10  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C10  H4
CONECT      C10    3 C11  C15  C
CONECT      C      4 C10  O    C5   N
CONECT      O      2 C    H5
CONECT      C5     3 C    C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C5   C9   C1
CONECT      C1     3 C4   N    N1
CONECT      N      3 C    C1   C3
CONECT      C3     4 N    C2   H10  H12
CONECT      C2     4 C3   N1   H11  H13
CONECT      N1     2 C1   C2
CONECT      H1     1 C12
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 O
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C2
END   
HET    29Q             33
HETNAM     29Q (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]is
HETNAM   2 29Q oindol-5-ol
FORMUL      29Q    C16 H13 Cl1 N2 O1

RESIDUE   29R     50
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C31  HN2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C11
CONECT      C11    4 N9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H17
CONECT      C31    4 N2   C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
CONECT      H17    1 O17
CONECT      H37    1 O37
END   
HET    29R             50
HETNAM     29R 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE
FORMUL      29R    C16 H24 N5 O5 1+

RESIDUE   29T     45
CONECT      C10    3 C14  C0V  H1
CONECT      C11    3 C14  N0W  H2
CONECT      C14    3 C10  C11  C16
CONECT      C16    2 C14  N19
CONECT      C00    3 C01  C05  H3
CONECT      C01    3 C00  C02  H4
CONECT      C02    3 C01  C03  H5
CONECT      C03    3 C02  C04  H6
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      O0A    2 C04  C0C
CONECT      C0C    3 O0A  C0V  C0Z
CONECT      C0V    3 C10  C0C  N0W
CONECT      N0W    3 C11  C0V  C0X
CONECT      C0X    3 N0W  C0Y  H7
CONECT      C0Y    3 C0X  C0Z  H8
CONECT      C0Z    3 C0C  C0Y  H9
CONECT      N19    1 C16
CONECT      O0B    2 C05  C0D
CONECT      C0D    4 O0B  C0E  H10  H11
CONECT      C0E    4 C0D  N0H  H12  H13
CONECT      N0H    3 C0E  C0K  C0P
CONECT      C0K    3 N0H  N0M  O0Q
CONECT      N0M    3 C0K  C0N  H14
CONECT      C0N    3 N0M  C0O  O0S
CONECT      C0O    3 C0N  C0P  H15
CONECT      C0P    3 N0H  C0O  H16
CONECT      O0Q    1 C0K
CONECT      O0S    1 C0N
CONECT      H1     1 C10
CONECT      H2     1 C11
CONECT      H3     1 C00
CONECT      H4     1 C01
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C0X
CONECT      H8     1 C0Y
CONECT      H9     1 C0Z
CONECT      H10    1 C0D
CONECT      H11    1 C0D
CONECT      H12    1 C0E
CONECT      H13    1 C0E
CONECT      H14    1 N0M
CONECT      H15    1 C0O
CONECT      H16    1 C0P
END   
HET    29T             45
HETNAM     29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy
HETNAM   2 29T ]phenoxy}indolizine-2-carbonitrile
FORMUL      29T    C21 H16 N4 O4

RESIDUE   29U     49
CONECT      N13    3 C5  HN13 HN1A
CONECT      C5     4 N13  C14  C33  H5
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      C33    4 C5   C48  H33 H33A
CONECT      C48    4 C33  H48 H48A H48B
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H5     1 C5
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    29U             49
HETNAM     29U 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-pr
HETNAM   2 29U olinamide
FORMUL      29U    C17 H25 N5 O2

RESIDUE   29Y     53
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C5   C9   H14
CONECT      C11    4 C8   C13  C14  H12
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    4 C11  C13  C16  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    3 N18  N20  S27
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C21  C25  S27
CONECT      S27    2 C19  C26
CONECT      C28    3 C24  C29  C33
CONECT      C29    3 C28  N30  H22
CONECT      N30    3 C29  N32  H31
CONECT      N32    2 N30  C33
CONECT      C33    3 C28  N32  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H12    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H15    1 C14
CONECT      H18    1 N18
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C25
CONECT      H22    1 C29
CONECT      H31    1 N30
CONECT      H23    1 C33
END   
HET    29Y             53
HETNAM     29Y (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-py
HETNAM   2 29Y razol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxami
HETNAM   3 29Y de
FORMUL      29Y    C23 H23 N5 O1 S1

RESIDUE   29Z     55
CONECT      C1     4 N2   H1   H2   H3
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   H5   H6   H7
CONECT      C4     4 N2   C5   H8   H9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C5   C9   H13
CONECT      C11    4 C8   C12  C13  H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C11  C12  C14  H17
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H18
CONECT      C17    3 N16  N18  S25
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  S25
CONECT      S25    2 C17  C24
CONECT      C26    3 C22  C27  C31
CONECT      C27    3 C26  C28  H22
CONECT      C28    3 C27  C29  H23
CONECT      C29    3 C28  N30  H24
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H25
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 N16
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C31
END   
HET    29Z             55
HETNAM     29Z (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyrid
HETNAM   2 29Z in-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
FORMUL      29Z    C25 H24 N4 O1 S1

RESIDUE   2A0     42
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   N2   H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   H11  H12  H13
CONECT      N2     3 C2   C7   H14
CONECT      C7     4 N2   C    C9   H15
CONECT      C      3 C7   O    OXT
CONECT      O      1 C
CONECT      C9     4 C7   C10  H16  H17
CONECT      C10    4 C9   C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  H22  H23  H24
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 N2
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    2A0             42
HETNAM     2A0 N-[(2S)-2-aminohexyl]-L-norleucine
FORMUL      2A0    C12 H26 N2 O2

RESIDUE   2A1     14
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N1   C3   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    2A1             14
HETNAM     2A1 (2S)-2-aminopropan-1-ol
FORMUL      2A1    C3 H9 N1 O1

RESIDUE   2A2     38
CONECT      C1     4 SD   C15  H1   H1A
CONECT      SD     2 C1   HSD
CONECT      C15    4 C1   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 N19  C23  H24 H24A
CONECT      C25    3 N22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL99
CONECT      C30    3 C25  C29  H30
CONECT     CL99    1 C29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HSD    1 SD
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    2A2             38
HETNAM     2A2 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thio
HETNAM   2 2A2 l
FORMUL      2A2    C14 H19 Cl1 N2 O1 S1

RESIDUE   2A3     14
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N1   C3   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
END   
HET    2A3             14
HETNAM     2A3 (2R)-2-aminopropan-1-ol
FORMUL      2A3    C3 H9 N1 O1

RESIDUE   2A5     48
CONECT      O2A    2 PA  HO2A
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB  HO2B
CONECT      O1B    2 PB  HO1B
CONECT      O3B    1 PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C01  C3'  H2'
CONECT      C01    4 C2'  C02  H01 H01A
CONECT      C02    4 C01  O01  H02 H02A
CONECT      O01    2 C02 HO01
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1B    1 O1B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HO01    1 O01
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    2A5             48
HETNAM     2A5 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen d
HETNAM   2 2A5 iphosphate)
FORMUL      2A5    C12 H19 N5 O10 P2

RESIDUE   2A6     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    2A6             45
HETNAM     2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE
FORMUL      2A6    C18 H21 N5 O1

RESIDUE   2A7     18
CONECT      C7     4 O3  H71C H72C H73C
CONECT      O3     2 C7   C6
CONECT      C6     3 O3   C5   C4
CONECT      C5     3 C6   C3   H5
CONECT      C3     3 C5   O1   C1
CONECT      O1     2 C3   H1
CONECT      C1     3 C3   C2   HA
CONECT      C2     3 C1   C4   O8
CONECT      C4     3 C6   C2   H4
CONECT      O8     2 C2   H8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT      H8     1 O8
END   
HET    2A7             18
HETNAM     2A7 5-METHOXY-BENZENE-1,3-DIOL
FORMUL      2A7    C7 H8 O3

RESIDUE   2A8     42
CONECT      NAA    3 CAR HAA1 HAA2
CONECT      OAB    1 CAQ
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAD  CA0  CAT
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAK    3 CAN  CAS  HAK
CONECT      CAL    3 CAO  CAS  HAL
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAN    3 CAK  CA1  CAU
CONECT      CAO    3 CAL  CAU  HAO
CONECT      CA0    4 CAI  CA1 HA01 HA02
CONECT      NAP    3 CAS  CAV  HAP
CONECT      CAQ    3 OAB  CAT  CAU
CONECT      CA1    4 CAN  CA0 HA11 HA12
CONECT      CAR    3 NAA  CAH  CAV
CONECT      CAS    3 CAK  CAL  NAP
CONECT      CAT    3 CAI  CAJ  CAQ
CONECT      CAU    3 CAN  CAO  CAQ
CONECT      CAV    3 CAM  NAP  CAR
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HAP    1 NAP
END   
HET    2A8             42
HETNAM     2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
FORMUL      2A8    C21 H18 N2 O1

RESIDUE   2A9     21
CONECT      O7     2 C11  H7
CONECT      C11    4 O7   C6  H111 H112
CONECT      C6     3 C11  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   O6
CONECT      O8     2 C2   H8
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O6     2 C3   C10
CONECT      C10    4 O6  H101 H102 H103
CONECT      H7     1 O7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H8     1 O8
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    2A9             21
HETNAM     2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL
FORMUL      2A9    C8 H10 O3

RESIDUE   2AA     75
CONECT      C13    4 N5  H131 H132 H133
CONECT      N5     3 C13  C12  C11
CONECT      C12    4 N5  H121 H122 H123
CONECT      C11    3 N5   C10  C6'
CONECT      C10    3 C11  C9'  H10
CONECT      C9'    3 C10  C8'  H9'
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  C6'  C2'
CONECT      C6'    3 C11  C7'  C5'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C7'  C3'  S1
CONECT      S1     4 C2'  O3'  O4'  N4
CONECT      O3'    1 S1
CONECT      O4'    1 S1
CONECT      N4     3 S1   C1'  HN4
CONECT      C1'    4 N4   C9  H1'1 H1'2
CONECT      C9     4 C1'  O2'  H91  H92
CONECT      O2'    2 C9   P2
CONECT      P2     4 O2'  O1'  O9   O8
CONECT      O1'    1 P2
CONECT      O9     2 P2   HO9
CONECT      O8     2 P2   P1
CONECT      P1     4 O8   O7   O6   O5
CONECT      O7     1 P1
CONECT      O6     2 P1   HO6
CONECT      O5     2 P1   C14
CONECT      C14    4 O5   C8  H141 H142
CONECT      C8     4 C14  O2   C7   H8
CONECT      O2     2 C8   C5
CONECT      C7     4 C8   O4   C6   H7
CONECT      O4     2 C7   HO4
CONECT      C6     4 C7   O3   C5   H6
CONECT      O3     2 C6   HO3
CONECT      C5     4 O2   C6   N3   H5
CONECT      N3     3 C5   C4   C1
CONECT      C4     3 N3   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C1
CONECT      C1     3 N3   N1   O1
CONECT      O1     1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HN4    1 N4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT      HO9    1 O9
xxCONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2AA             75
HETNAM     2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY
HETNAM   2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT
FORMUL      2AA    C23 H31 N5 O13 P2 S1

RESIDUE   2AB     23
CONECT      C1     4 C2   N9   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S10  C7
CONECT      N9     3 C1  HN91 HN92
CONECT      S10    3 C6   O12  O11
CONECT      O12    2 S10  H12
CONECT      O11    1 S10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H12    1 O12
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    2AB             23
HETNAM     2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID
FORMUL      2AB    C8 H11 N1 O2 S1

RESIDUE   2AC     18
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C8     4 C5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2AC             18
HETNAM     2AC 2-AMINO-P-CRESOL
FORMUL      2AC    C7 H9 N1 O1

RESIDUE   2AD     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  N    H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C2'  HN1  HN2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    2AD             33
HETNAM     2AD 2'-AMINO-2'-DEOXYADENOSINE
FORMUL      2AD    C10 H14 N6 O3

RESIDUE   2AE     18
CONECT      C1     3 C6   C2   C
CONECT      C6     3 C1   C5   N2
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C      3 C1   O1   N
CONECT      O1     1 C
CONECT      N      3 C    HN1  HN2
CONECT      N2     3 C6  H21N H22N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    2AE             18
HETNAM     2AE 2-AMINO-BENZAMIDE
FORMUL      2AE    C7 H8 N2 O1

RESIDUE   2AF     15
CONECT      N      3 C1   HN1  HN2
CONECT      O      2 C2   HO
CONECT      C1     3 N    C2   C6
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2AF             15
HETNAM     2AF 2-AMINOPHENOL
FORMUL      2AF    C6 H7 N1 O1

RESIDUE   2AG     17
CONECT      C1A    3 C1E  H1A H1AA
CONECT      C1E    3 C1A  CB   H1E
CONECT      CB     4 C1E  CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT      H1E    1 C1E
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    2AG             17
HETSYN     2AG L-allylglycine
HETNAM     2AG (2S)-2-aminopent-4-enoic acid
FORMUL      2AG    C5 H9 N1 O2

RESIDUE   2AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C96
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C94  C96  H95
CONECT      C96    3 C81  C95  N97
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H95    1 C95
CONECT      H98    1 C98
END   
HET    2AH             95
HETNAM     2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 2AH  ACID METHYL ESTER
FORMUL      2AH    C39 H45 N5 O6

RESIDUE   2AI     11
CONECT      CG     3 CD2  ND1  HG
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    2 CD2  CE1
CONECT      CE1    3 NE2  ND1  NT
CONECT      ND1    3 CG   CE1 HND1
CONECT      NT     3 CE1  HNT HNTA
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HND1    1 ND1
CONECT      HNT    1 NT
CONECT     HNTA    1 NT
END   
HET    2AI             11
HETNAM     2AI 1H-imidazol-2-amine
FORMUL      2AI    C3 H5 N3

RESIDUE   2AL     15
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     2 C4   C8
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      HN7    1 N7
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    2AL             15
HETSYN     2AL ALLANTOIN
HETNAM     2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
FORMUL      2AL    C4 H4 N4 O3

RESIDUE   2AM     37
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2AM             37
HETNAM     2AM ADENOSINE-2'-MONOPHOSPHATE
FORMUL      2AM    C10 H14 N5 O7 P1

RESIDUE   2AN     34
CONECT      C1     3 C2   N    C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      N      3 C1   C11  HN
CONECT      S      4 C9   O1   O2   O3
CONECT      C9     3 C8   S    C10
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 N    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO3    1 O3
END   
HET    2AN             34
HETNAM     2AN 8-ANILINO-1-NAPHTHALENE SULFONATE
FORMUL      2AN    C16 H13 N1 O3 S1

RESIDUE   2AO     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    2AO             23
HETNAM     2AO (2S)-2-AMINOHEXAN-1-OL
FORMUL      2AO    C6 H15 N1 O1

RESIDUE   2AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   N
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N      3 C2  HN1A  HN2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1A    1 N
CONECT      HN2    1 N
END   
HET    2AP             14
HETNAM     2AP 2-AMINOPYRIDINE
FORMUL      2AP    C5 H7 N2 1+

RESIDUE   2AQ     19
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N11
CONECT      N11    2 C2   C10
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    2AQ             19
HETSYN     2AQ 2-AMINOQUINOLINE
HETNAM     2AQ QUINOLIN-2-AMINE
FORMUL      2AQ    C9 H8 N2

RESIDUE   2AR     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  CX'  C3'  H4'
CONECT      CX'    4 C4'  C1' HX'1 HX'2
CONECT      C1'    4 CX'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2''  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     HX'1    1 CX'
CONECT     HX'2    1 CX'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2AR             38
HETSYN     2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS
HETSYN   2 2AR PHATE
HETNAM     2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE
FORMUL      2AR    C11 H16 N5 O5 P1

RESIDUE   2AS     19
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   C4   HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   HD2
CONECT      C4     4 CB   H4   H4A  H4B
CONECT      OD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HD2    1 OD1
CONECT      HXT    1 OXT
END   
HET    2AS             19
HETNAM     2AS (2S,3S)-3-methyl-aspartic acid
FORMUL      2AS    C5 H9 N1 O4

RESIDUE   2AT     44
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    3 CB'  CD'  HC'
CONECT      CD'    3 CC' HD'1 HD'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HC'    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2AT             44
HETNAM     2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2AT    C13 H19 N2 O9 P1

RESIDUE   2AU     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  O5'  OP2
CONECT      OP1    2 P   H1P1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  N2'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N2'    3 C2'  HA1 H2''
xxCONECT     H1P1    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 N2'
CONECT     H2''    1 N2'
CONECT      OP2    2 P   H2P1
xxCONECT     H2P1    1 OP2
END   
HET    2AU             35
HETNAM     2AU 2'-AMINOURIDINE
FORMUL      2AU    C9 H14 N3 O8 P1

RESIDUE   2AY     61
CONECT      N1     3 S2   C6   H1
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     4 S2   H2   H3   H4
CONECT      C6     3 N1   C7   C16
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  O12  C17
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C9   C13  C16
CONECT      C16    3 C6   C15  H8
CONECT      C17    3 C11  C18  C22
CONECT      C18    3 C17  C19  O35
CONECT      C19    3 C18  C20  C31
CONECT      C20    3 C19  C21  H9
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H10
CONECT      C23    3 C21  C24  C30
CONECT      C24    3 C23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C28  H11
CONECT      C28    3 N26  C29  H12
CONECT      C29    3 C28  C30  H13
CONECT      C30    3 C23  C29  H14
CONECT      C31    4 C19  C32  C33  C34
CONECT      C32    4 C31  H15  H16  H17
CONECT      C33    4 C31  H18  H19  H20
CONECT      C34    4 C31  H21  H22  H23
CONECT      O35    2 C18  C36
CONECT      C36    4 O35  H24  H25  H26
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C16
CONECT      H9     1 C20
CONECT      H10    1 C22
CONECT      H11    1 N26
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C30
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
END   
HET    2AY             61
HETNAM     2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi
HETNAM   2 2AY n-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonam
HETNAM   3 2AY ide
FORMUL      2AY    C26 H26 N2 O6 S1

RESIDUE   2AZ     66
CONECT      C1     4 C4   C6   H11  H12
CONECT      C9     4 C11  C4   N38  H9
CONECT      C11    3 C9   N12  N22
CONECT      C14    3 C15  C21  N13
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C18  H16
CONECT      C21    3 C14  N22  O37
CONECT      C27    3 C26  C29  H27
CONECT      C31    3 C33  C29  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C26  H35
CONECT      C4     4 C1   C9   C6   H4
CONECT      C6     4 C1   C4  H61A  H62
CONECT      N12    2 C11  N13
CONECT      N13    3 C14  N12  C18
CONECT      C18    3 C16  N13  H18
CONECT      CL2    1 C15
CONECT      N22    3 C11  C21  C23
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    3 C27  C35  C23
CONECT      C29    3 C27  C31  H29
CONECT      O37    1 C21
CONECT      N38    3 C9   C39  C51
CONECT      C39    4 N38  C42 H391 H392
CONECT      C42    4 C39  C45 H421 H422
CONECT      C45    4 C42  N48 H451 H452
CONECT      N48    3 C45 H481 H482
CONECT      C51    3 N38  O52  C53
CONECT      O52    1 C51
CONECT      C53    3 C51  C54  C61
CONECT      C54    3 C53  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C56  C59  C63
CONECT      C59    3 C58  C61  H59
CONECT      C61    3 C53  C59  H61
CONECT      C63    4 C58 H631 H632 H633
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H4     1 C4
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 N48
CONECT     H482    1 N48
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
END   
HET    2AZ             66
HETNAM     2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D
HETNAM   2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME
HETNAM   3 2AZ THYL]-4-METHYLBENZAMIDE
FORMUL      2AZ    C28 H30 Cl1 N5 O2

RESIDUE   2B4     22
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C1   C5   O7
CONECT      C3     3 C2   C4   BR1
CONECT      C9     3 C8   O10  O11
CONECT      C12    3 C8   O13  O14
CONECT      C8     4 C9   C12  O7   H8
CONECT      O10    1 C9
CONECT      O13    1 C12
CONECT      O11    2 C9   H11
CONECT      O14    2 C12  H14
CONECT      O7     2 C6   C8
CONECT      BR1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H11    1 O11
CONECT      H14    1 O14
END   
HET    2B4             22
HETNAM     2B4 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID
FORMUL      2B4    C9 H7 Br1 O5

RESIDUE   2B5     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAV  CBA
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAQ HAAA HAAB HAAC
CONECT      OAC    1 CAT
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CAU  HAG
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAI    3 CAF  CAZ  HAI
CONECT      CAJ    3 CAG  CBA  HAJ
CONECT      CAK    3 CAU  CAY  HAK
CONECT      CAL    3 CAV  CAY  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAN    4 NAP  CAV  HAN HANA
CONECT      NAP    3 CAN  CAT HNAP
CONECT      OAQ    2 CAA  CAU
CONECT      OAR    2 CAW  CAZ
CONECT      CAT    3 OAC  NAP  CAW
CONECT      CAU    3 CAG  CAK  OAQ
CONECT      CAV    3 N    CAL  CAN
CONECT      CAW    3 CAM  OAR  CAT
CONECT      CAX    3 CAH  CAM  CAZ
CONECT      CAY    3 CAK  CAL  CBA
CONECT      CAZ    3 CAI  OAR  CAX
CONECT      CBA    3 N    CAJ  CAY
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
CONECT     HOXT    1 OXT
END   
HET    2B5             46
HETNAM     2B5 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-in
HETNAM   2 2B5 dol-1-yl)acetic acid
FORMUL      2B5    C21 H18 N2 O5

RESIDUE   2B7     51
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      N6     3 C7   C12  C5
CONECT      C7     3 N6   C9   O8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  N15
CONECT      C12    3 N6   C11  S13
CONECT      C14    3 S13  N15  N16
CONECT      C20    4 C21  N19  H9   H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  H12  H13
CONECT      C24    3 C23  C25  H14
CONECT      C4     4 C2   C5   H15  H16
CONECT      C5     4 N6   C4   H17  H18
CONECT      O8     1 C7
CONECT      S13    2 C12  C14
CONECT      N15    2 C11  C14
CONECT      N16    3 C14  C17  H19
CONECT      C17    3 N16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  H20
CONECT      C23    3 C9   C24  C28
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  N27  H22
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C10
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C4
CONECT      H16    1 C4
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 N16
CONECT      H20    1 N19
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C28
END   
HET    2B7             51
HETNAM     2B7 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro
HETNAM   2 2B7 [1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
FORMUL      2B7    C20 H23 N5 O2 S1

RESIDUE   2BA     68
CONECT      P      4 O1P  O2P  O5' O3'1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3' O1P1 O2P1 O5'1
CONECT     O1P1    1 P1
CONECT     O2P1    2 P1  H2OP
CONECT     O5'1    2 P1  C5'1
CONECT     C5'1    4O5'1 C4'1 HC5' HC5A
CONECT     C4'1    4C5'1 O4'1 C3'1 HC4'
CONECT     O4'1    2C4'1 C1'1
CONECT     C3'1    4C4'1 O3'1 C2'1 HC3'
CONECT     O3'1    2 P   C3'1
CONECT     C2'1    4C3'1 O2'1 C1'1 HC2'
CONECT     O2'1    2C2'1 HO2A
CONECT     C1'1    4O4'1 C2'1  N91 HC1'
CONECT      N91    3C1'1  C81  C41
CONECT      C81    3 N91  N71  HC8
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C61  C41
CONECT      C61    3 C51  N61  N11
CONECT      N61    3 C61 H1N6 H1NA
CONECT      N11    2 C61  C21
CONECT      C21    3 N11  N31  HC2
CONECT      N31    2 C21  C41
CONECT      C41    3 N91  C51  N31
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT     HC5'    1C5'1
CONECT     HC5A    1C5'1
CONECT     HC4'    1C4'1
CONECT     HC3'    1C3'1
CONECT     HC2'    1C2'1
CONECT     HO2A    1O2'1
CONECT     HC1'    1C1'1
CONECT      HC8    1 C81
CONECT     H1N6    1 N61
CONECT     H1NA    1 N61
CONECT      HC2    1 C21
xxCONECT      H2P    1 O2P
CONECT     H2OP    1O2P1
END   
HET    2BA             68
HETSYN     2BA bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
HETNAM     2BA (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino
HETNAM   2 2BA -9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,
HETNAM   3 2BA 3,7,9,2,8]tetraoxadiphosphacyclododecine-3,5,10,12-tetr
HETNAM   4 2BA ol 5,12-dioxide
FORMUL      2BA    C20 H24 N10 O12 P2

RESIDUE   2BB     55
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 O3   C7   HN1
CONECT      O1     2 C6   HO1
CONECT      C2     4 C1   C3   C4   H2
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 C7
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C10  C11  C12
CONECT      O3     2 N1   HO3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     1 C8
CONECT      C5     4 C4   C6   C8   H5
CONECT      O5     1 C10
CONECT      C6     4 O1   C5   C7   H6
CONECT      C7     3 N1   O2   C6
CONECT      C8     3 N2   O4   C5
CONECT      C9     4 N2   C10  C13  H9
CONECT      C10    3 N3   O5   C9
CONECT      C11    4 N3   H11 H11A H11B
CONECT      C12    4 N3   H12 H12A H12B
CONECT      C13    4 C9   C14  C15  C16
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    2BB             55
HETNAM     2BB (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpr
HETNAM   2 2BB opyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
FORMUL      2BB    C16 H31 N3 O5

RESIDUE   2BC     37
CONECT      CAN    3 CAY  CAV  HAN
CONECT      CAY    3 CAN  CAK  CAX
CONECT      CAK    3 CAY  CAH  HAK
CONECT      CAH    3 CAK  CAG  HAH
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAJ    3 CAG  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  CAL
CONECT      CAL    3 CAX  CAI  HAL
CONECT      CAI    3 CAL  CAV  HAI
CONECT      CAV    3 CAN  CAI  CAQ
CONECT      CAQ    3 CAV  OAA  NAP
CONECT      OAA    1 CAQ
CONECT      NAP    3 CAQ  NAO HNAP
CONECT      NAO    2 NAP  CAF
CONECT      CAF    3 NAO  CAU  HAF
CONECT      CAU    3 CAF  CAM  CAT
CONECT      CAM    3 CAU  CAR  HAM
CONECT      CAR    3 CAM BRAD  CAS
CONECT     BRAD    1 CAR
CONECT      CAS    3 CAR  OAB  CAW
CONECT      OAB    2 CAS HOAB
CONECT      CAW    3 CAS BRAE  CAT
CONECT     BRAE    1 CAW
CONECT      CAT    3 CAU  CAW  OAC
CONECT      OAC    2 CAT HOAC
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HNAP    1 NAP
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    2BC             37
HETNAM     2BC N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]n
HETNAM   2 2BC aphthalene-2-carbohydrazide
FORMUL      2BC    C18 H12 Br2 N2 O3

RESIDUE   2BD     46
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C6   C2   CAN
CONECT      CAN    4 N1   CAL  CAO  HAN
CONECT      CAL    3 CAN  CAM HAL2
CONECT      CAM    3 CAL HAM1 HAM2
CONECT      CAO    4 CAN  OAP HAO1 HAO2
CONECT      OAP    2 CAO  HAP
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HAN    1 CAN
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAP    1 OAP
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BD             46
HETNAM     2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO
HETNAM   2 2BD SPHORIC ACID
FORMUL      2BD    C14 H19 N4 O8 P1

RESIDUE   2BE     31
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAP    3 CAH CLAD  CAI
CONECT     CLAD    1 CAP
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAJ  CAK  CAO
CONECT      CAO    3 CAT  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAU  HAG
CONECT      CAU    3 CAG  CAL  CAR
CONECT      CAL    3 CAU  CAS  HAL
CONECT      CAS    3 CAL BRAE  CAQ
CONECT     BRAE    1 CAS
CONECT      CAQ    3 CAS  OAB  CAV
CONECT      OAB    2 CAQ HOAB
CONECT      CAV    3 CAQ BRAF  CAR
CONECT     BRAF    1 CAV
CONECT      CAR    3 CAU  CAV  OAC
CONECT      OAC    2 CAR HOAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    2BE             31
HETNAM     2BE 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth
HETNAM   2 2BE ylidene]benzohydrazide
FORMUL      2BE    C14 H9 Br2 Cl1 N2 O3

RESIDUE   2BF     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   P    N    H7
CONECT      C8     3 C9   C13  C19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C7   C19  HN
CONECT      C19    4 C8   N   H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    2BF             35
HETNAM     2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID
FORMUL      2BF    C14 H16 N1 O3 P1

RESIDUE   2BH     26
CONECT      NP1    3 C02 HP12 HP11
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  B    H09
CONECT      B      4 C09  O11  O12  O13
CONECT      O11    2 B    H11
CONECT      O12    2 B    H12
CONECT      O13    2 B    H13
CONECT     HP12    1 NP1
CONECT     HP11    1 NP1
CONECT      H02    1 C02
CONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 O11
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    2BH             26
HETSYN     2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID
HETNAM     2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT
HETNAM   2 2BH E(1-)
FORMUL      2BH    C6 H13 B1 N1 O5 1-

RESIDUE   2BI     26
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   CL7
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   CL8
CONECT      C5     3 C4   C6   CL9
CONECT      C6     3 C1   C5   H2
CONECT      S7     4 C1   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  H3
CONECT      C11    3 N10  N12  C15
CONECT      N12    2 C11  O13
CONECT      O13    2 N12  C14
CONECT      C14    3 O13  C15  C16
CONECT      C15    3 C11  C14  H4
CONECT      C16    4 C14  H5   H6   H7
CONECT      CL7    1 C2
CONECT      CL8    1 C4
CONECT      CL9    1 C5
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 N10
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
END   
HET    2BI             26
HETNAM     2BI 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulf
HETNAM   2 2BI onamide
FORMUL      2BI    C10 H7 Cl3 N2 O3 S1

RESIDUE   2BJ     48
CONECT      C1     3 C2   C6   C8
CONECT      N1     3 O1   O2   C5
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C7   HO4
CONECT      C5     3 N1   C4   C6
CONECT      O5     1 C8
CONECT      C6     3 C1   C5   H6
CONECT      O6     2 C13  C14
CONECT      C7     3 C2   O3   O4
CONECT      C8     3 C1   N2   O5
CONECT      C9     3 N2   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  H12
CONECT      C13    3 O6   C16  C22
CONECT      C14    3 O6   C12  C15
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    3 C18  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C13  C20  H22
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
END   
HET    2BJ             48
HETNAM     2BJ 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitroben
HETNAM   2 2BJ zoic acid
FORMUL      2BJ    C22 H18 N2 O6

RESIDUE   2BK     42
CONECT      C      3 CA   O    OT
CONECT      CG     4 CB   H1   H2   H3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H4   H5   H6
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H7
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H8   H9
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H10  H11
CONECT      C6     3 N1   C5   H12
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H13
CONECT      O3P    2 P    H14
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   H15
CONECT      CA     4 C    N    CB   H17
CONECT      CB     4 CG   CA   OB   H18
CONECT      OB     2 CB   H19
CONECT      O      2 C    H20
CONECT      OT     1 C
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H4     1 C2A
CONECT      H5     1 C2A
CONECT      H6     1 C2A
CONECT      H7     1 O3
CONECT      H8     1 C4A
CONECT      H9     1 C4A
CONECT      H10    1 C5A
CONECT      H11    1 C5A
CONECT      H12    1 C6
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O3P
CONECT      H15    1 N
CONECT      H17    1 CA
CONECT      H18    1 CB
CONECT      H19    1 OB
CONECT      H20    1 O
END   
HET    2BK             42
HETNAM     2BK N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 2BK 4-yl}methyl)-L-allothreonine
FORMUL      2BK    C12 H19 N2 O8 P1

RESIDUE   2BL     38
CONECT      C1     3 C2   O5   O6
CONECT      C2     4 C1   C3   C5   HA
CONECT      C3     4 C2   C4   N1   HB
CONECT      C4     3 C3   O1   O2
CONECT      C5     4 C2   C6   HD1  HD2
CONECT      C6     4 C5   HE1  HE2  HE3
CONECT      C7     3 C8   C9   S1
CONECT      C8     3 C7   C10  HG1
CONECT      C9     3 C7   C11  HG2
CONECT      C10    3 C8   C12  HH1
CONECT      C11    3 C9   C12  HH2
CONECT      C12    3 C10  C11  C13
CONECT      C13    4 C12  HJ1  HJ2  HJ3
CONECT      O1     1 C4
CONECT      O2     2 C4   HOB
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      S1     4 C7   O3   O4   N1
CONECT      N1     3 C3   S1   H16
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HD1    1 C5
CONECT      HD2    1 C5
CONECT      HE1    1 C6
CONECT      HE2    1 C6
CONECT      HE3    1 C6
CONECT      HG1    1 C8
CONECT      HG2    1 C9
CONECT      HH1    1 C10
CONECT      HH2    1 C11
CONECT      HJ1    1 C13
CONECT      HJ2    1 C13
CONECT      HJ3    1 C13
CONECT      HOB    1 O2
CONECT      O5     1 C1
CONECT      O6     2 C1   H17
CONECT      H16    1 N1
CONECT      H17    1 O6
END   
HET    2BL             38
HETNAM     2BL (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic ac
HETNAM   2 2BL id
FORMUL      2BL    C13 H17 N1 O6 S1

RESIDUE   2BM      5
CONECT      C      4 BR1  BR2  H1   H2
CONECT      BR1    1 C
CONECT      BR2    1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    2BM              5
HETNAM     2BM DIBROMOMETHANE
FORMUL      2BM    C1 H2 Br2

RESIDUE   2BN     27
CONECT      C2     4 N3   C7   C8   C11
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      HN3    1 N3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    2BN             27
HETNAM     2BN (1R,4S)-2-AZABORNANE
FORMUL      2BN    C9 H17 N1

RESIDUE   2BO     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H1   H2   H3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N    H5   H6
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H7   H8
CONECT      C6     3 N1   C5   H9
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H10
CONECT      O3P    2 P    H11
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   H12
CONECT      CA     4 N    CB   C    H14
CONECT      CB     4 CA   OB   CG   H15
CONECT      OB     2 CB   H16
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H17
CONECT      OT     1 C
CONECT      CG     4 CB   H18  H19  H20
CONECT      H1     1 C2A
CONECT      H2     1 C2A
CONECT      H3     1 C2A
CONECT      H4     1 O3
CONECT      H5     1 C4A
CONECT      H6     1 C4A
CONECT      H7     1 C5A
CONECT      H8     1 C5A
CONECT      H9     1 C6
xxCONECT      H10    1 O2P
xxCONECT      H11    1 O3P
CONECT      H12    1 N
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 OB
CONECT      H17    1 O
CONECT      H18    1 CG
CONECT      H19    1 CG
CONECT      H20    1 CG
END   
HET    2BO             42
HETNAM     2BO N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 2BO 4-yl}methyl)-L-threonine
FORMUL      2BO    C12 H19 N2 O8 P1

RESIDUE   2BP     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN9    1 N9
END   
HET    2BP             15
HETSYN     2BP 2-AMINOPURINE
HETNAM     2BP 9H-purin-2-amine
FORMUL      2BP    C5 H5 N5

RESIDUE   2BQ     28
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H4
CONECT      C7     4 C6   O4   C8   C9
CONECT      O4     2 C7   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C9     4 C7   S    H11  H12
CONECT      S      4 C9   O1   O2   O3
CONECT      O1     2 S    H10
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 O4
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H10    1 O1
END   
HET    2BQ             28
HETSYN     2BQ (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulf
HETSYN   2 2BQ onic acid
HETNAM     2BQ 2-hydroxysaclofen 
FORMUL      2BQ    C9 H12 Cl1 N1 O4 S1

RESIDUE   2BR     13
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O3     2 C16  HO3
CONECT      BR1    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO3    1 O3
END   
HET    2BR             13
HETSYN     2BR BROMOPHENOL
HETNAM     2BR 2-BROMOPHENOL
FORMUL      2BR    C6 H5 Br1 O1

RESIDUE   2BS     25
CONECT      C1     3 O2   C4   O01
CONECT      S1     2 C6   C7
CONECT      C2     4 O2   C3   H2   H2A
CONECT      N2     2 C7   C8
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C1   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 S1   C5   C8
CONECT      C7     3 S1   N2   N02
CONECT      C8     3 N2   C6   C9
CONECT      C9     3 C8   C10  H9
CONECT      O01    1 C1
CONECT      N02    3 C7  HN02 HN0A
CONECT      C10    3 C4   C9   H10
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H10    1 C10
END   
HET    2BS             25
HETSYN     2BS 2-amino-benzothiazole-6-carboxylic acid ethyl ester
HETNAM     2BS ethyl 2-amino-1,3-benzothiazole-6-carboxylate
FORMUL      2BS    C10 H10 N2 O2 S1

RESIDUE   2BT     49
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  CD' HC'1 HC'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2BT             49
HETSYN     2BT 2'-O-BUTYL-5-METHYLURIDINE
HETNAM     2BT 2'-O-BUTYL-THYMIDINE
FORMUL      2BT    C14 H23 N2 O9 P1

RESIDUE   2BU     51
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB1  H6
CONECT      CB1    4 N6   CB2 HB12 HB11
CONECT      CB2    4 CB1  OH2  CB3  HB2
CONECT      OH2    2 CB2  HO2
CONECT      CB3    4 CB2  OH3  CB4  HB3
CONECT      OH3    2 CB3  HO3
CONECT      CB4    4 CB3  OH4 HB41 HB42
CONECT      OH4    2 CB4  HO4
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT     HB12    1 CB1
CONECT     HB11    1 CB1
CONECT      HB2    1 CB2
CONECT      HO2    1 OH2
CONECT      HB3    1 CB3
CONECT      HO3    1 OH3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HO4    1 OH4
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2BU             51
HETNAM     2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO
HETNAM   2 2BU NO PHOSPHORIC ACID
FORMUL      2BU    C14 H22 N5 O9 P1

RESIDUE   2BV     53
CONECT      O1     1 P
CONECT      P      4 O1   O2   C12  C11
CONECT      O2     2 P    H1
CONECT      C12    4 P    C13  H2   H3
CONECT      C13    4 C12  C18  C14  H4
CONECT      C18    4 C13  C17  H5   H6
CONECT      C17    4 C18  C16  H7   H8
CONECT      C16    4 C17  C15  H9   H28
CONECT      C15    4 C16  C14  H10  H29
CONECT      C14    4 C13  C15  H11  H12
CONECT      C11    4 P    C10  H13  H14
CONECT      C10    4 C11  O3   C9   H15
CONECT      O3     2 C10  H16
CONECT      C9     4 C10  N    H17  H18
CONECT      N      3 C9   C2   H19
CONECT      C2     4 N    C1   C3   H21
CONECT      C1     4 C2   H22  H23  H24
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H25
CONECT      C7     3 C8   C6   H26
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C5     3 C6   CL2  C4
CONECT      CL2    1 C5
CONECT      C4     3 C3   C5   H27
CONECT      H1     1 O2
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C15
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 O3
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 N
CONECT      H21    1 C2
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 C8
CONECT      H26    1 C7
CONECT      H27    1 C4
CONECT      H28    1 C16
CONECT      H29    1 C15
END   
HET    2BV             53
HETSYN     2BV CGP 54626
HETNAM     2BV (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophe
HETNAM   2 2BV nyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
FORMUL      2BV    C18 H28 Cl2 N1 O3 P1

RESIDUE   2BW     34
CONECT      O3     2 P    H1
CONECT      P      4 O3   O4   C6   C3
CONECT      O4     1 P
CONECT      C6     4 P    C7   H2   H3
CONECT      C7     4 C6   C8   H4   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C3     4 P    O2   O1   H11
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H12  H13
CONECT      C5     4 C4   H14  H15  H16
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H17  H18
CONECT      C1     4 C2   H19  H20  H21
CONECT      H1     1 O3
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
END   
HET    2BW             34
HETSYN     2BW CGP 35348
HETNAM     2BW (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid
FORMUL      2BW    C8 H20 N1 O4 P1

RESIDUE   2BX     27
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C6   O3   H4
CONECT      C6     4 C3   N    H5   H6
CONECT      N      3 C6   C5   H7
CONECT      C5     4 N    C8   C7   C4
CONECT      C8     4 C5   H9   H10  H11
CONECT      C7     4 C5   H12  H13  H14
CONECT      C4     4 C5   O3   H15  H16
CONECT      O3     2 C3   C4
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 N
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C4
CONECT      H16    1 C4
END   
HET    2BX             27
HETSYN     2BX SCH50911
HETNAM     2BX [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid
FORMUL      2BX    C8 H15 N1 O3

RESIDUE   2BY     28
CONECT      CL     1 C3
CONECT      C3     3 CL   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H4
CONECT      C7     4 C6   C8   C9   H5
CONECT      C8     4 C7   N    H6   H7
CONECT      N      3 C8   H8   H9
CONECT      C9     4 C7   P    H11  H12
CONECT      P      4 C9   O1   O3   O2
CONECT      O1     2 P    H13
CONECT      O3     1 P
CONECT      O2     2 P    H14
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C9
CONECT      H12    1 C9
xxCONECT      H13    1 O1
xxCONECT      H14    1 O2
END   
HET    2BY             28
HETSYN     2BY [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid
HETNAM     2BY phaclofen
FORMUL      2BY    C9 H13 Cl1 N1 O3 P1

RESIDUE   2BZ     35
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C20  C24
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C1   C14  N15
CONECT      C20    3 C7   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C7   C23 CL25
CONECT      C1     3 C13  C2   N8
CONECT      C2     3 N3   C1   N16
CONECT      N8     2 C6   C1
CONECT      C9     3 C4   C10  H9
CONECT      C11    3 C10  C12  N17
CONECT      C12    3 C5   C11  H12
CONECT      C14    4 C13  H14 H14A H14B
CONECT      N15    2 C13  N16
CONECT      N16    2 C2   N15
CONECT      N17    3 C11  O18  O19
CONECT      O18    1 N17
CONECT      O19    1 N17
CONECT      C23    3 C22  C24  H23
CONECT     CL25    1 C24
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H23    1 C23
END   
HET    2BZ             35
HETNAM     2BZ 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4]
HETNAM   2 2BZ benzodiazepine
FORMUL      2BZ    C17 H10 Cl1 N5 O2

RESIDUE   2C0     26
CONECT      CL     1 C8
CONECT      C8     3 CL   C7   C9
CONECT      C7     3 C8   C6   H1
CONECT      C6     3 C7   C5   H2
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C5   H4
CONECT      C5     3 C6   C10  C2
CONECT      C2     4 C5   C1   C3   H5
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C1   H8   H9
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   O2   O1
CONECT      O2     2 C4   H13
CONECT      O1     1 C4
CONECT      H1     1 C7
CONECT      H2     1 C6
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 O2
END   
HET    2C0             26
HETSYN     2C0 (3R)-4-amino-3-(4-chlorophenyl)butanoic acid
HETNAM     2C0 baclofen
FORMUL      2C0    C10 H12 Cl1 N1 O2

RESIDUE   2C1     49
CONECT      N3     3 C5   S1   H1
CONECT      C5     3 N3   N11  O20
CONECT      C6     3 C15  N9   N11
CONECT      C7     3 N12  N9   C16
CONECT      C8     3 C13  C2   H2
CONECT      C10    3 C13  S4   C23
CONECT      N12    3 C7   C14  H3
CONECT      C13    3 C8   C10  C25
CONECT      C15    3 C6   C19  H4
CONECT      C28    4 N22  H5   H6   H7
CONECT      S1     4 N3   C2   O17  O18
CONECT      C2     3 C8   S1   S4
CONECT      S4     2 C10  C2
CONECT      N9     2 C6   C7
CONECT      N11    3 C5   C6   H8
CONECT      C14    3 N12  O21  N22
CONECT      C16    3 C7   C19  H9
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 C15  C16  BR1
CONECT      O20    1 C5
CONECT      O21    1 C14
CONECT      N22    3 C28  C14  H10
CONECT      C23    4 C10  C27  H11  H12
CONECT      BR1    1 C19
CONECT      C25    4 C13  H13  H14  H15
CONECT      O26    2 C27  C29
CONECT      C27    4 C23  O26  H16  H17
CONECT      C29    4 O26  H18  H19  H20
CONECT      H1     1 N3
CONECT      H2     1 C8
CONECT      H3     1 N12
CONECT      H4     1 C15
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C28
CONECT      H8     1 N11
CONECT      H9     1 C16
CONECT      H10    1 N22
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C29
CONECT      H19    1 C29
CONECT      H20    1 C29
END   
HET    2C1             49
HETNAM     2C1 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carb
HETNAM   2 2C1 amoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonami
HETNAM   3 2C1 de
FORMUL      2C1    C16 H20 Br1 N5 O5 S2

RESIDUE   2C2     22
CONECT      O10    2 C10 HO10
CONECT      C10    3 O10  O11  C9
CONECT      O11    1 C10
CONECT      C9     4 C10  O8   O2   C8
CONECT      O8     2 C9   HO8
CONECT      O2     2 C9   C2
CONECT      C2     3 O2   C1   C3
CONECT      C1     3 C2   C7   C6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO10    1 O10
CONECT      HO8    1 O8
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2C2             22
HETNAM     2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID
FORMUL      2C2    C10 H8 O4

RESIDUE   2C3     59
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   O5
CONECT      C6     4 O5   H1   H2   H3
CONECT      C8     3 N9   N7   C1
CONECT      C10    3 O11  N9   C12
CONECT      C13    3 C1   C12  H4
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C17  C21  CL2
CONECT      C24    3 C19  O25  N26
CONECT      C28    4 C27  C29  H7   H8
CONECT      O11    1 C10
CONECT      N9     3 C8   C10  H9
CONECT      N7     2 C4   C8
CONECT      O5     2 C4   C6
CONECT      C2     3 N3   C1   H10
CONECT      C1     3 C8   C13  C2
CONECT      C12    3 C10  C13  C14
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H11
CONECT      C18    3 C17  C19  H12
CONECT      CL2    1 C22
CONECT      C19    3 C20  C24  C18
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H13
CONECT      C27    4 C28  N26  C31  H14
CONECT      C29    4 C28  N30  H15  H16
CONECT      N30    3 C29  H17  H18
CONECT      C31    3 C27  C32  C37
CONECT      C32    3 C31  C33  H20
CONECT      C33    3 C32  CL3  C35
CONECT      CL3    1 C33
CONECT      C35    3 C33  C36  H21
CONECT      C36    3 C35  C37  H22
CONECT      C37    3 C31  C36  H23
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 N9
CONECT      H10    1 C2
CONECT      H11    1 N16
CONECT      H12    1 C18
CONECT      H13    1 N26
CONECT      H14    1 C27
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 N30
CONECT      H18    1 N30
CONECT      H20    1 C32
CONECT      H21    1 C35
CONECT      H22    1 C36
CONECT      H23    1 C37
END   
HET    2C3             59
HETNAM     2C3 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl}
HETNAM   2 2C3 -2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3-
HETNAM   3 2C3 d]pyrimidine-6-carboxamide
FORMUL      2C3    C25 H22 Cl2 N6 O4

RESIDUE   2C4     40
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   N7   O5
CONECT      C6     4 O5   H1   H2   H3
CONECT      C8     3 N9   N7   C1
CONECT      C10    3 O11  N9   C12
CONECT      C13    3 C1   C12  H4
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H5
CONECT      C21    3 C20  C22  H6
CONECT      C22    3 C17  C21  CL2
CONECT      C24    3 C19  O25  O26
CONECT      O11    1 C10
CONECT      N9     3 C8   C10  H7
CONECT      N7     2 C4   C8
CONECT      O5     2 C4   C6
CONECT      C2     3 N3   C1   H8
CONECT      C1     3 C8   C13  C2
CONECT      C12    3 C10  C13  C14
CONECT      C14    3 C12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C17  C14  H9
CONECT      C18    3 C17  C19  H10
CONECT      CL2    1 C22
CONECT      C19    3 C20  C24  C18
CONECT      O25    1 C24
CONECT      O26    2 C24  C27
CONECT      C27    4 O26  H11  H12  H13
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C13
CONECT      H5     1 C20
CONECT      H6     1 C21
CONECT      H7     1 N9
CONECT      H8     1 C2
CONECT      H9     1 N16
CONECT      H10    1 C18
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 C27
END   
HET    2C4             40
HETNAM     2C4 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[
HETNAM   2 2C4 2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
FORMUL      2C4    C17 H13 Cl1 N4 O5

RESIDUE   2C5     50
CONECT      O2     2 C38  C1
CONECT      C38    4 O2   C40  C12 HC38
CONECT      C40    3 C38  C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47 HC46
CONECT      C47    3 C40  C46 HC47
CONECT      C52    3 C53  C2  HC52
CONECT      C53    3 C52  CL1  C7
CONECT      CL1    1 C53
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   C13
CONECT      C4     3 C2   C3   HC4
CONECT      C1     4 O2   C11 HC11 HC12
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C38  C10  N4
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      N2     2 C11  C6
CONECT      C11    3 C1   N2   C13
CONECT      C13    3 C3   C11  C14
CONECT      C14    3 C13  C17 HC14
CONECT      C17    3 C14  C6   C9
CONECT      C6     3 N2   C17  CL2
CONECT      C9     2 C17  N5
CONECT      N5     1 C9
CONECT      CL2    1 C6
CONECT     HC38    1 C38
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC46    1 C46
CONECT     HC47    1 C47
CONECT     HC52    1 C52
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC14    1 C14
END   
HET    2C5             50
HETNAM     2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET
HETNAM   2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE
FORMUL      2C5    C25 H17 Cl2 N5 O1

RESIDUE   2C7     45
CONECT      CAE    4 CAA  CAF  HAE HAEA
CONECT      CAA    4 CAE  CAB  HAA HAAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAG  HAD HADA
CONECT      CAG    4 CAD  CAF  HAG HAGA
CONECT      CAF    4 CAE  CAG  CAH  HAF
CONECT      CAH    4 CAF  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  SAP
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      SAP    4 CAI  OAO  OAW  CAQ
CONECT      OAO    1 SAP
CONECT      OAW    1 SAP
CONECT      CAQ    3 SAP  CAR  CAK
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAK    3 CAJ  CAQ  CAL
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAS  HAM
CONECT      CAS    3 CAR  CAM  OAT
CONECT      OAT    2 CAS  SAU
CONECT      SAU    4 OAT  OAA  OAN  NAV
CONECT      OAA    1 SAU
CONECT      OAN    1 SAU
CONECT      NAV    3 SAU HNAV HNAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAV    1 NAV
CONECT     HNAA    1 NAV
END   
HET    2C7             45
HETNAM     2C7 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl 
HETNAM   2 2C7 sulfamate
FORMUL      2C7    C16 H21 N1 O5 S2

RESIDUE   2CA     67
CONECT      S1     4 O1   O2   C23  N05
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     1 C8
CONECT      O5     1 C14
CONECT      O6     2 C15  C21
CONECT      N2     3 C8   C01  HN2
CONECT      N3     3 C9   C14  HN3
CONECT      N4     2 C23  C27
CONECT      C8     3 O4   N2   C9
CONECT      C9     4 N3   C8   C10  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    3 O5   N3   C15
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C15  C22  H16
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  C22
CONECT      C22    3 C16  C17  C21
CONECT      C23    3 S1   N4   C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N4   C26  H27
CONECT      C01    4 N2   C02  C07  H01
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 S1   C04  C06
CONECT      C06    4 N05  C07 H061 H062
CONECT      O08    1 C07
CONECT      C07    3 C01  C06  O08
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
END   
HET    2CA             67
HETNAM     2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(
HETNAM   2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
FORMUL      2CA    C26 H30 N4 O6 S1

RESIDUE   2CB     57
CONECT      CAN    4 CAL  NAZ HAN1 HAN2
CONECT      CAL    4 CAN  NAY HAL1 HAL2
CONECT      NAY    3 CAL  CAC  CAM
CONECT      CAC    4 NAY HAC1 HAC2 HAC3
CONECT      CAM    4 NAY  CAO HAM1 HAM2
CONECT      CAO    4 CAM  NAZ HAO1 HAO2
CONECT      NAZ    3 CAN  CAO  CAK
CONECT      CAK    4 NAZ  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  NAR HAJ1 HAJ2
CONECT      NAR    3 CAJ  CAU  HAR
CONECT      CAU    3 NAR  CAG  NAP
CONECT      CAG    3 CAU  CAH  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      NAP    2 CAU  CAI
CONECT      CAI    3 NAP  CAV  HAI
CONECT      CAV    3 CAH  CAI  SBB
CONECT      SBB    4 CAV  OAE  OAF  NAS
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      NAS    3 SBB  CAX  HAS
CONECT      CAX    3 NAS  CAW  CAT
CONECT      CAW    3 CAX  CAB  NBA
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      NBA    3 CAW  CAD  NAQ
CONECT      CAD    4 NBA HAD1 HAD2 HAD3
CONECT      NAQ    2 NBA  CAT
CONECT      CAT    3 CAX  NAQ  CAA
CONECT      CAA    4 CAT HAA1 HAA2 HAA3
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAR    1 NAR
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAS    1 NAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    2CB             57
HETNAM     2CB 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRI
HETNAM   2 2CB METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE
FORMUL      2CB    C18 H29 N7 O2 S1

RESIDUE   2CC     44
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  C11
CONECT      C17    3 C16  C12  N2
CONECT      N2     3 C17  C18  HN2
CONECT      C18    3 N2   C11  H18
CONECT      C11    3 C12  C18  C10
CONECT      C10    3 C11  C9   C7
CONECT      C9     3 C10  C26  N1
CONECT      C26    3 C9   O28  O27
CONECT      O28    1 C26
CONECT      O27    2 C26 HO27
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   C29  C7
CONECT      C29    3 C8   O32  O30
CONECT      O32    2 C29 HO32
CONECT      O30    1 C29
CONECT      C7     3 C10  C8   C6
CONECT      C6     3 C7   C19  C5
CONECT      C19    3 C6   N3   H19
CONECT      N3     3 C19  C20  HN3
CONECT      C20    3 N3   C5   C1
CONECT      C5     3 C6   C20  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C20  C2   CL2
CONECT      CL2    1 C1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     HO27    1 O27
CONECT     HO32    1 O32
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
END   
HET    2CC             44
HETSYN     2CC 11,11'-Dichlorochromopyrrolic Acid
HETNAM     2CC 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarbox
HETNAM   2 2CC ylic acid
FORMUL      2CC    C22 H13 Cl2 N3 O4

RESIDUE   2CD     60
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CAV HAB1 HAB2 HAB3
CONECT      CAC    4 NBE HAC1 HAC2 HAC3
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CLF    1 CAW
CONECT      CLG    1 CAX
CONECT      CAH    3 CAI  C14  HAH
CONECT      CAI    3 CAH  CAY  HAI
CONECT      CAJ    3 CAW  CAZ  HAJ
CONECT      CAK    3 CAX  CAZ  HAK
CONECT      CAL    3 CAY  CBA  HAL
CONECT      CAN    4 CAP  NAS HAN1 HAN2
CONECT      CAM    4 CAO  NAS HAM1 HAM2
CONECT      CAP    4 CAN HAP1 HAP2 HAP3
CONECT      CAO    4 CAM HAO1 HAO2 HAO3
CONECT      NAR    2 CAU  NBE
CONECT      NAS    3 CAN  CAM  C16
CONECT      NAT    3 CBB  SBF  HAT
CONECT      CAU    3 CAA  NAR  CBB
CONECT      CAV    3 CAB  CBB  NBE
CONECT      CAW    3 CLF  CAJ  CBC
CONECT      CAX    3 CLG  CAK  CBC
CONECT      CAY    3 CAI  CAL  CAZ
CONECT      CAZ    3 CAJ  CAK  CAY
CONECT      CBA    3 CAL  C14  C16
CONECT      CBB    3 NAT  CAU  CAV
CONECT      CBC    3 CAW  CAX  SBF
CONECT      C14    3 CAH  CBA  H14
CONECT      NBE    3 CAC  NAR  CAV
CONECT      C16    4 NAS  CBA H161 H162
CONECT      SBF    4 OAD  OAE  NAT  CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      H14    1 C14
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HAT    1 NAT
END   
HET    2CD             60
HETNAM     2CD 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETH
HETNAM   2 2CD YL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE
FORMUL      2CD    C23 H28 Cl2 N4 O2 S1

RESIDUE   2CE     68
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    3 C34  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35 H371 H372
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    2CE             68
HETNAM     2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO-
HETNAM   2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO
HETNAM   3 2CE PIONAMIDE
FORMUL      2CE    C24 H31 Cl1 N6 O5 S1

RESIDUE   2CF     52
CONECT      F      1 C1
CONECT      C1     3 F    C2   C15
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   C5   H3   H3A
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      PA     4 O1A  O2A  O3A  OB4
CONECT      PB     4 OB1  OB2  OB3  OB4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C15    4 C1   O1A  H15 H15A
CONECT      O1A    2 PA   C15
CONECT      O2A    1 PA
CONECT      O3A    2 PA  HO3A
CONECT      OB1    2 PB  HOB1
CONECT      OB2    1 PB
CONECT      OB3    2 PB  HOB3
CONECT      OB4    2 PA   PB
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
xxCONECT     HO3A    1 O3A
xxCONECT     HOB1    1 OB1
xxCONECT     HOB3    1 OB3
END   
HET    2CF             52
HETNAM     2CF (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-
HETNAM   2 2CF yl trihydrogen diphosphate
FORMUL      2CF    C15 H27 F1 O7 P2

RESIDUE   2CG     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1  CG2  HG1
CONECT      CD1    3 CG1  O11  O12
CONECT      O11    1 CD1
CONECT      O12    2 CD1 HO12
CONECT      CG2    4 CB   CG1  CD2  HG2
CONECT      CD2    3 CG2  O21  O22
CONECT      O21    2 CD2 HO21
CONECT      O22    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HO12    1 O12
CONECT      HG2    1 CG2
CONECT     HO21    1 O21
END   
HET    2CG             23
HETSYN     2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine, DCG
HETSYN   2 2CG  IV
HETNAM     2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di
HETNAM   2 2CG carboxylic acid
FORMUL      2CG    C7 H9 N1 O6

RESIDUE   2CH     13
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL8
CONECT      O      2 C1   H
CONECT      CL8    1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H      1 O
END   
HET    2CH             13
HETNAM     2CH 2-CHLOROPHENOL
FORMUL      2CH    C6 H5 Cl1 O1

RESIDUE   2CJ     63
CONECT      OAA    1 CAX
CONECT      OAB    1 CAY
CONECT      OAC    2 CAX  H32
CONECT      CAD    3 CAF  CAG  HAD
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAH    3 CAE  CAL  HAH
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAL    3 CAH  CBA  HAL
CONECT      CAM    3 CAI  CBA  HAM
CONECT      CAN    4 CAO  CAT  HAN HANA
CONECT      CAO    4 CAN  CAU  HAO HAOA
CONECT      CAP    4 CAR  NBC  HAP HAPA
CONECT      CAQ    4 CAS  NBC  HAQ HAQA
CONECT      CAR    4 CAP  NBD  HAR HARA
CONECT      CAS    4 CAQ  NBD  HAS HASA
CONECT      CAT    4 CAN  CBE  HAT HATA
CONECT      CAU    4 CAO  CBE  HAU HAUA
CONECT      CAV    4 CAX  CBE  HAV HAVA
CONECT      CAW    4 CAY  CBE  HAW HAWA
CONECT      CAX    3 OAA  OAC  CAV
CONECT      CAY    3 OAB  CAW  NBC
CONECT      CAZ    3 CAJ  CAK  CBB
CONECT      CBA    3 CAL  CAM  CBB
CONECT      CBB    4 CAZ  CBA  NBD  HBB
CONECT      NBC    3 CAP  CAQ  CAY
CONECT      NBD    3 CAR  CAS  CBB
CONECT      CBE    4 CAT  CAU  CAV  CAW
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBB    1 CBB
CONECT      H32    1 OAC
END   
HET    2CJ             63
HETNAM     2CJ (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyc
HETNAM   2 2CJ lopentyl)acetic acid
FORMUL      2CJ    C26 H32 N2 O3

RESIDUE   2CL     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      CL1    1 C2
CONECT      CL2    1 C6
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
END   
HET    2CL             18
HETNAM     2CL (2,6-DICHLOROPHENYL)ACETIC ACID
FORMUL      2CL    C8 H6 Cl2 O2

RESIDUE   2CM     17
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   CL8
CONECT      N4     3 C1  HN41 HN42
CONECT      C5     3 C2   C9   HC5
CONECT      C6     4 C2  HC61 HC62 HC63
CONECT      C7     3 C3   C9   HC7
CONECT      CL8    1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    2CM             17
HETNAM     2CM 2-CHLORO-6-METHYL-ANILINE
FORMUL      2CM    C7 H8 Cl1 N1

RESIDUE   2CN     54
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    2 CAV  H27
CONECT      OAC    1 CAV
CONECT     BRAD    1 CAW
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAX  HAF
CONECT      CAG    3 CAI  CAW  HAG
CONECT      CAH    3 CAE  CAY  HAH
CONECT      CAI    3 CAG  CAZ  HAI
CONECT      CAJ    3 CAX  CAY  HAJ
CONECT      CAK    3 CAW  CBA  HAK
CONECT      CAL    4 CAA  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  OAT  HAR HARA
CONECT      CAS    4 SAU  CAX  HAS HASA
CONECT      OAT    2 CAR  CAY
CONECT      SAU    2 CAS  CAZ
CONECT      CAV    3 OAB  OAC  CBA
CONECT      CAW    3BRAD  CAG  CAK
CONECT      CAX    3 CAF  CAJ  CAS
CONECT      CAY    3 CAH  CAJ  OAT
CONECT      CAZ    3 CAI  SAU  CBA
CONECT      CBA    3 CAK  CAV  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      H27    1 OAB
END   
HET    2CN             54
HETNAM     2CN 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
FORMUL      2CN    C22 H27 Br1 O3 S1

RESIDUE   2CO     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   OD
CONECT      OD     2 SG   OE
CONECT      OE     2 OD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 OE
CONECT      HXT    1 OXT
END   
HET    2CO             16
HETNAM     2CO S-HYDROPEROXYCYSTEINE
FORMUL      2CO    C3 H7 N1 O4 S1

RESIDUE   2CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2 HS31 HS32 HS33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT      HS2    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HOS5    1 OS5
END   
HET    2CP             96
HETNAM     2CP 2-CARBOXYPROPYL-COENZYME A
FORMUL      2CP    C25 H42 N7 O18 P3 S1

RESIDUE   2CS     76
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3   C7   C6
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     3 C7   C36  N9
CONECT      C10    4 C11  N9  H101 H102
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C13  C15 CL17
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 C22  C18  C36
CONECT      C22    3 C21  C23  H22
CONECT      C27    3 C28  C26  H27
CONECT      C30    3 C31  C29  N35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C30  C34  C28
CONECT      N35    2 C30  C26
CONECT      C26    3 C27  N35  C25
CONECT      C25    4 C26  O24 H251 H252
CONECT      O24    2 C25  C23
CONECT      C23    3 C20  C22  O24
CONECT      C18    3 C19  C21  N9
CONECT      C36    3 C8   C21  S37
CONECT      S37    2 C36  C38
CONECT      C38    4 S37  C41  C39  C40
CONECT      C41    4 C38 H411 H412 H413
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C6     4 C2   H61  H62  H63
CONECT      N9     3 C8   C10  C18
CONECT     CL17    1 C16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2CS             76
HETNAM     2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2-
HETNAM   2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
FORMUL      2CS    C34 H35 Cl1 N2 O3 S1

RESIDUE   2CT     43
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAB    4 OAQ  HAB HABA HABB
CONECT      OAC    1 CAS
CONECT      OAD    2 PAY HOAD
CONECT      OAE    2 PAY HOAE
CONECT      OAF    1 PAY
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAK  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 CAL  CAT  HAJ
CONECT      CAK    3 CAH  CAX  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAT  CAU  HAM
CONECT      CAN    4 OAR  CAS  HAN HANA
CONECT      NAO    3 CAS  CAU HNAO
CONECT      OAP    2 CAA  CAT
CONECT      OAQ    2 CAB  CAV
CONECT      OAR    2 CAN  CAW
CONECT      CAS    3 OAC  CAN  NAO
CONECT      CAT    3 CAJ  CAM  OAP
CONECT      CAU    3 CAM  NAO  CAV
CONECT      CAV    3 CAL  OAQ  CAU
CONECT      CAW    3 CAI  OAR  CAX
CONECT      CAX    3 CAK  CAW  PAY
CONECT      PAY    4 OAD  OAE  OAF  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAO    1 NAO
END   
HET    2CT             43
HETNAM     2CT (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)p
HETNAM   2 2CT hosphonic acid
FORMUL      2CT    C16 H18 N1 O7 P1

RESIDUE   2CU     53
CONECT      C15    3 C16  C13  C17
CONECT      C16    4 C15  H1   H2   H3
CONECT      C18    3 C20  C17  N19
CONECT      C20    3 C18  C24  S21
CONECT      C24    3 C20  O25  N26
CONECT      C22    3 C17  S21  N23
CONECT      C10    4 C08  O11  H4   H5
CONECT      C01    4 N02  H6   H7   H8
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H10  H11
CONECT      C04    4 C03  N05  H12  H13
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H14  H15
CONECT      C07    4 N02  C06  H16  H17
CONECT      C08    3 C10  N05  O09
CONECT      O09    1 C08
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  N23
CONECT      C13    3 C15  C12  CL1
CONECT      CL1    1 C13
CONECT      C17    3 C15  C18  C22
CONECT      N19    3 C18  H18  H19
CONECT      S21    2 C20  C22
CONECT      N23    2 C22  C12
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H20
CONECT      C27    4 N26  C28  C29  H21
CONECT      C28    4 C27  C29  H22  H23
CONECT      C29    4 C27  C28  H24  H25
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C06
CONECT      H15    1 C06
CONECT      H16    1 C07
CONECT      H17    1 C07
CONECT      H18    1 N19
CONECT      H19    1 N19
CONECT      H20    1 N26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C28
CONECT      H24    1 C29
CONECT      H25    1 C29
END   
HET    2CU             53
HETNAM     2CU 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylp
HETNAM   2 2CU iperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carb
HETNAM   3 2CU oxamide
FORMUL      2CU    C19 H24 Cl1 N5 O3 S1

RESIDUE   2CV     63
CONECT      C9     4 C12  C1  H91C H92C
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 C21  C27 H241 H242
CONECT      C27    4 C24  C30 H271 H272
CONECT      C30    3 C27  N33  O34
CONECT      N33    3 C30  C35  C36
CONECT      O34    1 C30
CONECT      C35    4 N33  C60 H351 H352
CONECT      C36    4 N33  C37 H361 H362
CONECT      C37    4 C36  C40  O47  H37
CONECT      C40    4 C37  C41  O49  H40
CONECT      C41    4 C40  C42  O51  H41
CONECT      C42    4 C41  C43  O53  H42
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  H44
CONECT      O47    2 C37  H47
CONECT      O49    2 C40  H49
CONECT      O51    2 C41  H51
CONECT      O53    2 C42  H53
CONECT      C60    4 C35  O63 H601 H602
CONECT      O63    2 C60  H63
CONECT      C1     4 C9   C0  H11C H12C
CONECT      C0     4 C1  H01C H02C H03C
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H47    1 O47
CONECT      H41    1 C41
CONECT      H49    1 O49
CONECT      H42    1 C42
CONECT      H51    1 O51
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H53    1 O53
CONECT      H44    1 O44
CONECT      H63    1 O63
CONECT     H01C    1 C0
CONECT     H02C    1 C0
CONECT     H03C    1 C0
END   
HET    2CV             63
HETNAM     2CV HEGA-10
FORMUL      2CV    C18 H37 N1 O7

RESIDUE   2CW     48
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C02  N06  C26  C29
CONECT      N06    3 C05  C07  H3
CONECT      C07    3 N06  C08  O25
CONECT      C08    3 C07  C09  C24
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C10  C12  C23
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H6
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  C21  H8
CONECT      C21    3 C16  C20  H9
CONECT      N22    3 C19  H10  H11
CONECT      C23    3 C11  C24  H12
CONECT      C24    3 C08  C23  H13
CONECT      O25    1 C07
CONECT      C26    4 C05  O27  C28  H14
CONECT      O27    2 C26  H15
CONECT      C28    4 C26  H16  H17  H18
CONECT      C29    4 C05  H19  H20  H21
CONECT      H3     1 N06
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 N22
CONECT      H11    1 N22
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 O27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C29
END   
HET    2CW             48
HETNAM     2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy
HETNAM   2 2CW droxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
FORMUL      2CW    C22 H19 N3 O4

RESIDUE   2CX     50
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C15  C19  H4
CONECT      C21    4 C22  N03  H5   H6
CONECT      C22    3 C21  C23  O26
CONECT      C24    3 C23  C25  H7
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C27  O28
CONECT      N03    3 C21  S02  C04
CONECT      C04    4 N03  C05  H8   H9
CONECT      C05    4 C04  O06  C07  H10
CONECT      O06    2 C05  H11
CONECT      C07    4 C05  N08  H12  H13
CONECT      N08    3 C07  C09  C16
CONECT      C09    3 C10  N08  C14
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C09
CONECT      C16    3 C15  C17  N08
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C23    3 C22  C24  H18
CONECT      C25    3 C24  O26  H19
CONECT      O26    2 C22  C25
CONECT      C27    4 S02  H20  H21  H22
CONECT      O28    1 S02
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C20
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 C05
CONECT      H11    1 O06
CONECT      H12    1 C07
CONECT      H13    1 C07
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 C27
END   
HET    2CX             50
HETNAM     2CX N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-
HETNAM   2 2CX 2-ylmethyl)methanesulfonamide
FORMUL      2CX    C21 H22 N2 O4 S1

RESIDUE   2CY     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   C10
CONECT      C7     3 C5   C8   O13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C2  HN11 HN1A
CONECT      N12    3 C4  HN12 HN1B
CONECT      O13    2 C7   C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F24
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C22
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    2CY             41
HETNAM     2CY 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine
FORMUL      2CY    C17 H17 F1 N4 O2

RESIDUE   2CZ     30
CONECT      N1     3 C2   C7   H02
CONECT      C2     4 N1   C3   H14  H03
CONECT      N2     3 C3   C8   H04
CONECT      C3     4 C2   N2   C4   H05
CONECT      C4     4 C3   O4   C5   H06
CONECT      O4     2 C4   H07
CONECT      C5     4 C4   O5   C6   H08
CONECT      O5     2 C5   H09
CONECT      C6     4 C5   O6   C7   H10
CONECT      O6     2 C6   H11
CONECT      C7     4 N1   C6   H15  H12
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   H16  H13  H01
CONECT      H02    1 N1
CONECT      H14    1 C2
CONECT      H03    1 C2
CONECT      H04    1 N2
CONECT      H05    1 C3
CONECT      H06    1 C4
CONECT      H07    1 O4
CONECT      H08    1 C5
CONECT      H09    1 O5
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H15    1 C7
CONECT      H12    1 C7
CONECT      H16    1 C9
CONECT      H13    1 C9
CONECT      H01    1 C9
END   
HET    2CZ             30
HETNAM     2CZ N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide
FORMUL      2CZ    C8 H16 N2 O4

RESIDUE   2D3     24
CONECT      CAA    4 OAI HAA1 HAA2 HAA3
CONECT      OAI    2 CAA  CAK
CONECT      CAK    3 OAI  OAC  CAO
CONECT      OAC    1 CAK
CONECT      CAO    3 CAK  CAL  CAN
CONECT      CAL    3 CAO  CAB  NAG
CONECT      CAB    4 CAL HAB1 HAB2 HAB3
CONECT      NAG    3 CAL  NAH  HAG
CONECT      NAH    2 NAG  CAN
CONECT      CAN    3 CAO  NAH  CAM
CONECT      CAM    3 CAN  CAE  OAJ
CONECT      CAE    3 CAM  CAD  HAE
CONECT      CAD    3 CAE  NAF  HAD
CONECT      NAF    2 CAD  OAJ
CONECT      OAJ    2 CAM  NAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 NAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
END   
HET    2D3             24
HETNAM     2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLA
HETNAM   2 2D3 TE
FORMUL      2D3    C9 H9 N3 O3

RESIDUE   2D4     42
CONECT      C8     3 C11  C1   H8
CONECT      C11    3 C8   C10  H11
CONECT      C10    3 C11  S2   H10
CONECT      S2     2 C10  C1
CONECT      C1     3 C8   S2   S1
CONECT      S1     4 C1   O2   O1   N
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N      3 S1   C9   H
CONECT      C9     3 N    C6   C16
CONECT      C6     3 C9   C2   H6
CONECT      C16    3 C9   C15  H16
CONECT      C15    3 C16  C5   H15
CONECT      C5     3 C15  O3   C2
CONECT      O3     2 C5   H3
CONECT      C2     3 C6   C5   C3
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C17  C12
CONECT      C17    3 C4   C19  H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C18  H20
CONECT      C18    3 C20  C12  H18
CONECT      C12    3 C4   C18  C14
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C14  C7   H13
CONECT      C7     3 C3   C13  O4
CONECT      O4     2 C7   H4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H      1 N
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H3     1 O3
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H4     1 O4
END   
HET    2D4             42
HETNAM     2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHE
HETNAM   2 2D4 NE-2-SULFONAMIDE
FORMUL      2D4    C20 H15 N1 O4 S2

RESIDUE   2D7     40
CONECT      O6     1 C17
CONECT      C17    3 O6   C18  C14
CONECT      C18    4 C17 H181 H182 H183
CONECT      C14    3 C17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C10  H3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C9   N2
CONECT      N2     3 N1   C7   H2
CONECT      C7     3 C8   N2   C5
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HA
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C5   C3   O4
CONECT      O4     2 C4   H4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      HB     1 C3
CONECT      H4     1 O4
END   
HET    2D7             40
HETNAM     2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-
HETNAM   2 2D7 PYRAZOLE-4-CARBOXAMIDE
FORMUL      2D7    C18 H14 Cl1 N3 O4

RESIDUE   2D8     26
CONECT      C4     4 C5   P    H1   H2
CONECT      C5     4 C4   C6   C7   H3
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   H4   H5   H6
CONECT      N1     3 C2   H7   H8
CONECT      P      4 C4   C2   O31  O32
CONECT      C1     4 C2   H10  H11  H12
CONECT      C2     4 N1   P    C1   H13
CONECT      O31    1 P
CONECT      O32    2 P    H14
CONECT      O61    2 C6   H15
CONECT      O62    1 C6
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C2
xxCONECT      H14    1 O32
CONECT      H15    1 O61
END   
HET    2D8             26
HETNAM     2D8 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-m
HETNAM   2 2D8 ethylpropanoic acid
FORMUL      2D8    C6 H14 N1 O4 P1

RESIDUE   2D9     54
CONECT      C31    4 S28 H311 H312 H313
CONECT      S28    4 C31  O29  O30  C25
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C25    3 S28  C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C19  H27
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C19  H23
CONECT      C19    3 C27  C23  C18
CONECT      C18    4 C19  N15 H181 H182
CONECT      N15    3 C18  C16  C14
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N12 H171 H172
CONECT      C14    4 N15  C13 H141 H142
CONECT      C13    4 C14  N12 H131 H132
CONECT      N12    3 C17  C13  C3
CONECT      C3     3 N12  C2   C4
CONECT      C2     3 C3   N1   H2
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7  CL20  C9
CONECT     CL20    1 C8
CONECT      C9     3 C8   O21  C10
CONECT      O21    2 C9   H21
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O22
CONECT      O22    2 C11  H22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H21    1 O21
CONECT      H10    1 C10
CONECT      H22    1 O22
END   
HET    2D9             54
HETNAM     2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-
HETNAM   2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
FORMUL      2D9    C21 H23 Cl1 N4 O4 S1

RESIDUE   2DA     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2DA             35
HETNAM     2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      2DA    C10 H14 N5 O5 P1

RESIDUE   2DB     20
CONECT      B      4 O6   O4   O5   O1
CONECT      O6     2 B    HO6
CONECT      O4     2 B    HO4
CONECT      O5     2 B    HO5
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 B    C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    2DB             20
HETNAM     2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
FORMUL      2DB    C3 H10 B1 O6 1-

RESIDUE   2DC     76
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C3   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C20  HO2
CONECT      C3     4 O1   C2   C4   H3
CONECT      O3     2 C22  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    4 O2   C17  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 O3   C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    2DC             76
HETNAM     2DC (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
FORMUL      2DC    C27 H46 O3

RESIDUE   2DD     43
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      O2     2 C2   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   N2   C8
CONECT      N2     3 C7   N1   HA
CONECT      N1     2 N2   C9
CONECT      C9     3 N1   C8   H9
CONECT      C8     3 C7   C9   C10
CONECT      C10    3 C8   O5   N3
CONECT      O5     1 C10
CONECT      N3     3 C10  C17  HB
CONECT      C17    4 N3   C11 H171 H172
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  S1
CONECT      S1     4 C14  O6   O7   N4
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      N4     3 S1  H4N1 H4N2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      HA     1 N2
CONECT      H9     1 C9
CONECT      HB     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
END   
HET    2DD             43
HETSYN     2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH
HETSYN   2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
HETNAM     2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY
HETNAM   2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE
FORMUL      2DD    C17 H15 Cl1 N4 O5 S1

RESIDUE   2DE     49
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   H3
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    2DE             49
HETNAM     2DE (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrog
HETNAM   2 2DE en diphosphate
FORMUL      2DE    C14 H26 O7 P2

RESIDUE   2DF     27
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   H1
CONECT      C2     3 N1   O2   H2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3T    1 O3'
END   
HET    2DF             27
HETNAM     2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO
HETNAM   2 2DF RMAMIDE
FORMUL      2DF    C6 H12 N1 O7 P1

RESIDUE   2DG     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2DG             23
HETNAM     2DG 2-DEOXY-BETA-D-GALACTOSE
FORMUL      2DG    C6 H12 O5

RESIDUE   2DI     29
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DI             29
HETSYN     2DI 2',3'-DIDEOXYINOSINE; Didanosine
HETNAM     2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D
HETNAM   2 2DI IHYDRO-6H-PURIN-6-ONE
FORMUL      2DI    C10 H12 N4 O3

RESIDUE   2DL     33
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   H7
CONECT      C9     4 C10 H91C H92C H93C
CONECT      C10    4 C9   N3  H101 H102
CONECT      C12    4 C13  N3  H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C4   O15  N3
CONECT      O15    1 C14
CONECT      O16    2 C2   C15
CONECT      N3     3 C10  C12  C14
CONECT      C15    4 O16 H151 H152 H153
CONECT      H6     1 C6
CONECT      H7     1 O7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    2DL             33
HETNAM     2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL
FORMUL      2DL    C12 H17 N1 O3

RESIDUE   2DM     46
CONECT      P      4 OP1  OP2  O1'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O1'    2 P    C1'
CONECT      O3'    2 C2' HO3'
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 O3'  C1'  C3'  H2'
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C4'
CONECT      C4'    4 O4'  C1  H4'1 H4'2
CONECT      C1     3 C4'  C2   C11
CONECT      C2     3 C1   C3   H2
CONECT      C11    3 C1   C15  C10
CONECT      C15    3 C11  C12  C16
CONECT      C3     3 C2   C12  H3
CONECT      C12    3 C15  C3   C4
CONECT      C16    3 C15  C14  C13
CONECT      C5     3 C4   C13  H5
CONECT      C4     3 C12  C5   H4
CONECT      C10    3 C11  C9   H10
CONECT      C14    3 C16  C9   C8
CONECT      C9     3 C10  C14  H9
CONECT      C8     3 C14  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C13  H6
CONECT      C13    3 C16  C5   C6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    2DM             46
HETNAM     2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH
HETNAM   2 2DM ATE
FORMUL      2DM    C20 H19 O6 P1

RESIDUE   2DO     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      4 CA   O    OXT  HC
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    2DO             24
HETNAM     2DO (2S)-2-AMINOHEXANE-1,1-DIOL
FORMUL      2DO    C6 H15 N1 O2

RESIDUE   2DP    158
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HOA
CONECT      O11    2 P2   CM
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      CM     4 O11  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HOA    1 O10
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    2DP            158
HETNAM     2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,
HETNAM   2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
FORMUL      2DP    C47 H98 O11 P2

RESIDUE   2DR     19
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5  H51C H52C
CONECT      O1     2 C1   HB
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   C1
CONECT      O5     2 C5   H5
CONECT      C1     4 C2   O1   O4   H1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H5     1 O5
CONECT      HB     1 O1
END   
HET    2DR             19
HETNAM     2DR 2-deoxy-beta-D-erythro-pentofuranose
FORMUL      2DR    C5 H10 O4

RESIDUE   2DS     53
CONECT      C1     3 O1   C4   C16
CONECT      N1     3 C19  C22  HN1
CONECT      O1     2 C1   HO1
CONECT      C3     3 O3   C6   C18
CONECT      N3     3 C21  C24  HN3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C1   O4   C7
CONECT      O4     2 C4   HO4
CONECT      C6     3 C3   O6   C9
CONECT      O6     2 C6   HO6
CONECT      C7     3 C4   C10  H7
CONECT      O7     1 C19
CONECT      C9     3 C6   C12  H9
CONECT      O9     1 C21
CONECT      C10    3 C7   C13  H10
CONECT      O10    1 C25
CONECT      C12    3 C9   C15  H12
CONECT      O12    1 C27
CONECT      C13    3 C10  C16  H13
CONECT      O14    2 C27 HO14
CONECT      C15    3 C12  C18  H15
CONECT      O15    2 C25  C30
CONECT      C16    3 C1   C13  C19
CONECT      C18    3 C3   C15  C21
CONECT      C19    3 N1   O7   C16
CONECT      C21    3 N3   O9   C18
CONECT      C22    4 N1   C25  C20  H22
CONECT      C24    4 N3   C27  C30  H24
CONECT      C25    3 O10  O15  C22
CONECT      C27    3 O12  O14  C24
CONECT      C30    4 O15  C24  H30 H30A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      C20    4 C22  O11  H18  H19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      O11    2 C20  H20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 O11
END   
HET    2DS             53
HETNAM     2DS N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihy
HETNAM   2 2DS droxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serin
HETNAM   3 2DS e
FORMUL      2DS    C20 H20 N2 O11

RESIDUE   2DT     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    2DT             35
HETSYN     2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE
HETNAM     2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      2DT    C10 H15 N2 O7 P1

RESIDUE   2DX     84
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N5   C7   H6
CONECT      N5     3 C3   C6   H7
CONECT      C6     4 N5   H9   H10  H11
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H12
CONECT      C10    4 N9   C12  C18  H13
CONECT      C12    4 C10  C13  C17  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C12  C16  H23  H24
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C29
CONECT      C21    4 N20  C22  H25  H26
CONECT      C22    4 C21  C24  N27  H27
CONECT      C24    4 C22  C25  H28  H29
CONECT      C25    4 C24  C26  H30  H31
CONECT      C26    4 C25  N27  H32  H33
CONECT      N27    3 C22  C26  C28
CONECT      C28    4 N27  C29  H35  H36
CONECT      C29    4 N20  C28  C31  H37
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H38
CONECT      C34    4 N33  C35  C43  H39
CONECT      C35    4 C34  C36  H40  H41
CONECT      C36    4 C35  O37  H42  H43
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  C39  C43
CONECT      C39    3 C38  C40  H44
CONECT      C40    3 C39  C41  H45
CONECT      C41    3 C40  C42  H46
CONECT      C42    3 C41  C43  H47
CONECT      C43    3 C34  C38  C42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N9
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 N33
CONECT      H39    1 C34
CONECT      H40    1 C35
CONECT      H41    1 C35
CONECT      H42    1 C36
CONECT      H43    1 C36
CONECT      H44    1 C39
CONECT      H45    1 C40
CONECT      H46    1 C41
CONECT      H47    1 C42
END   
HET    2DX             84
HETNAM     2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)b
HETNAM   2 2DX utanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-
HETNAM   3 2DX yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
FORMUL      2DX    C30 H45 N5 O4

RESIDUE   2DY     88
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   N5   C7   H6
CONECT      N5     3 C3   C6   H7
CONECT      C6     4 N5   H9   H10  H11
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H12
CONECT      C10    4 N9   C12  C18  H13
CONECT      C12    4 C10  C13  C17  H14
CONECT      C13    4 C12  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C12  C16  H23  H24
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C33
CONECT      C21    4 N20  C22  H25  H26
CONECT      C22    4 C21  C24  N31  H27
CONECT      C24    4 C22  C25  H28  H29
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H30
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  C30  H33
CONECT      C30    3 C25  C29  N31
CONECT      N31    3 C22  C30  C32
CONECT      C32    4 N31  C33  H34  H35
CONECT      C33    4 N20  C32  C35  H36
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H37
CONECT      C38    4 N37  C40  C48  H38
CONECT      C40    4 C38  C41  H39  H40
CONECT      C41    4 C40  O42  H41  H42
CONECT      O42    2 C41  C43
CONECT      C43    3 O42  C44  C48
CONECT      C44    3 C43  C45  H43
CONECT      C45    3 C44  C46  H44
CONECT      C46    3 C45  C47  H45
CONECT      C47    3 C46  C48  H46
CONECT      C48    3 C38  C43  C47
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 N5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N9
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C24
CONECT      H29    1 C24
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C32
CONECT      H35    1 C32
CONECT      H36    1 C33
CONECT      H37    1 N37
CONECT      H38    1 C38
CONECT      H39    1 C40
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C44
CONECT      H44    1 C45
CONECT      H45    1 C46
CONECT      H46    1 C47
END   
HET    2DY             88
HETNAM     2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)
HETNAM   2 2DY butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4
HETNAM   3 2DY -yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-ca
HETNAM   4 2DY rboxamide
FORMUL      2DY    C34 H45 N5 O4

RESIDUE   2E1     45
CONECT      C19    4 C20  N24 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      C17    4 C16  N21 H171 H172
CONECT      C16    4 C17  N24 H161 H162
CONECT      N21    3 C20  C17  C3
CONECT      C3     3 N21  C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      N24    3 C19  C16  H24
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  HA
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 N24
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      HA     1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2E1             45
HETNAM     2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-
HETNAM   2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      2E1    C16 H20 Cl1 N5 O3

RESIDUE   2E3     55
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      CAS    3 CAA  CAN  CAV
CONECT      CAN    3 CAS  CAX  HAN
CONECT      CAX    3 CAN  CAZ  CAY
CONECT      CAZ    4 CAX  CAB  CAC  CAP
CONECT      CAB    4 CAZ  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAP    4 CAZ  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CBA  HAQ HAQA
CONECT      CBA    4 CAQ  CAD  CAE  CAY
CONECT      CAD    4 CBA  HAD HADA HADB
CONECT      CAE    4 CBA  HAE HAEA HAEB
CONECT      CAY    3 CAX  CBA  CAO
CONECT      CAO    3 CAY  CAV  HAO
CONECT      CAV    3 CAS  CAO  CAW
CONECT      CAW    3 CAV  CAM  CAU
CONECT      CAM    3 CAW  CAT  HAM
CONECT      CAU    3 CAW  OAH  CAL
CONECT      OAH    2 CAU HOAH
CONECT      CAL    3 CAU  CAK  HAL
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAT  CAI  HAJ
CONECT      CAI    3 CAJ  CAR  HAI
CONECT      CAR    3 CAI  OAG  OAF
CONECT      OAG    2 CAR HOAG
CONECT      OAF    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAN    1 CAN
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT     HOAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HOAG    1 OAG
END   
HET    2E3             55
HETNAM     2E3 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetr
HETNAM   2 2E3 ahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
FORMUL      2E3    C24 H28 O3

RESIDUE   2E8     59
CONECT      CAL    4 CAN  CBC  H1   H2
CONECT      CAN    4 CAL  NBD  H3   H4
CONECT      NBD    3 CAN  CAB  CAO
CONECT      CAB    4 NBD  H6   H7   H8
CONECT      CAO    4 NBD  CAM  H9   H10
CONECT      CAM    4 CAO  CBC  H11  H12
CONECT      CBC    4 CAL  CAM  CAP  H13
CONECT      CAP    4 CBC  NBE  H14  H15
CONECT      NBE    3 CAP  NAS  C4
CONECT      NAS    2 NBE  CAX
CONECT      C4     3 NBE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H17  H18
CONECT      C5     3 C4   C6   CAX
CONECT      CAX    3 NAS  C5   CAV
CONECT      CAV    3 CAX  CAJ  CAE
CONECT      CAJ    3 CAV  CAZ  H19
CONECT      CAE    3 CAV  CAG  H20
CONECT      CAG    3 CAE  CAY  H21
CONECT      CAY    3 CAG  CAI  CAZ
CONECT      CAI    3 CAY  CAU  H22
CONECT      CAZ    3 CAJ  CAY  CAF
CONECT      CAF    3 CAZ  CAD  H23
CONECT      CAD    3 CAF  CAU  H24
CONECT      CAU    3 CAI  CAD  OAT
CONECT      OAT    2 CAU  CAK
CONECT      CAK    4 OAT  CAA  H25  H26
CONECT      CAA    4 CAK  H27  H28  H29
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CBC
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 C2
CONECT      H17    1 NAC
CONECT      H18    1 NAC
CONECT      H19    1 CAJ
CONECT      H20    1 CAE
CONECT      H21    1 CAG
CONECT      H22    1 CAI
CONECT      H23    1 CAF
CONECT      H24    1 CAD
CONECT      H25    1 CAK
CONECT      H26    1 CAK
CONECT      H27    1 CAA
CONECT      H28    1 CAA
CONECT      H29    1 CAA
END   
HET    2E8             59
HETNAM     2E8 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)
HETNAM   2 2E8 methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      2E8    C24 H28 N6 O1

RESIDUE   2EA     52
CONECT      C1     3 C2   C6   C20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     2 C12  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    4 C13  C16  C25  H17
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2EA             52
HETNAM     2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3
HETNAM   2 2EA -YL)OXY]METHYL}ETHYLAMINE
FORMUL      2EA    C25 H22 N4 O1

RESIDUE   2EC     21
CONECT      N6     3 C6  H61N H62N
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   C9M
CONECT      C8     3 N7   N9   H8
CONECT      C9M    4 N9   C50 H9M1 H9M2
CONECT      N3     2 C4   C2
CONECT      C50    4 C9M H501 H502 H503
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H8     1 C8
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H2     1 C2
END   
HET    2EC             21
HETNAM     2EC 9-ETHYL-9H-PURIN-6-YLAMINE
FORMUL      2EC    C7 H9 N5

RESIDUE   2ED     63
CONECT      O2     1 C18
CONECT      O3     2 C    HO3
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N    C    H1
CONECT      C2     4 O1   C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  C10
CONECT      C18    3 O2   C19  N
CONECT      C19    4 C18  H19 H19A H19B
CONECT      N      3 C1   C18  HN
CONECT      C      4 O3   C1   H    HA
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      HN     1 N
CONECT      H      1 C
CONECT      HA     1 C
CONECT      C10    4 C6   C11  H17  H18
CONECT      C11    4 C10  C12 H191  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16 C181  H31  H32
CONECT     C181    4 C17 C191  H33  H34
CONECT     C191    4C181  C20  H35  H36
CONECT      C20    4C191  H37  H38  H39
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT     H191    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1C181
CONECT      H34    1C181
CONECT      H35    1C191
CONECT      H36    1C191
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
END   
HET    2ED             63
HETSYN     2ED C2-ceramide
HETNAM     2ED N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-
HETNAM   2 2ED 1-yl]acetamide
FORMUL      2ED    C20 H39 N1 O3

RESIDUE   2EG     43
CONECT      OP3    1 P
CONECT      OP1    2 P    HO3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N3   N1   N2
CONECT      N2     3 C2   C21  H21
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HO1    1 O3'
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP1
END   
HET    2EG             43
HETNAM     2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE
FORMUL      2EG    C12 H18 N5 O7 P1

RESIDUE   2EH     27
CONECT      C7     4 C7A  O7C  H7   H7A
CONECT      C8     4 C9   C7A  H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C12    4 CBA  CCA  H12 H12A
CONECT      C7A    4 C7   C8   CBA H7AA
CONECT      O7C    2 C7  HO7C
CONECT      CBA    4 C12  C7A  HBA HBAA
CONECT      CCA    4 C12  CCB  HCA HCAA
CONECT      CCB    4 CCA  HCB HCBA HCBB
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H7AA    1 C7A
CONECT     HO7C    1 O7C
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT     HCBB    1 CCB
END   
HET    2EH             27
HETNAM     2EH (2S)-2-ethylhexan-1-ol
FORMUL      2EH    C8 H18 O1

RESIDUE   2EL     50
CONECT      OAY    2 CAX  H1
CONECT      CAX    4 OAY  CAW  H2   H3
CONECT      CAW    4 CAX  OAV  H4   H5
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CAI  H6   H7
CONECT      CAI    4 CAU  SAH  H8   H9
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF  H10  H11
CONECT      CAF    4 CAG  CAE  CAB  H12
CONECT      CAE    4 CAF  NAD  H13  H14
CONECT      CAB    4 CAF  OAA  CAC  H15
CONECT      OAA    2 CAB  H16
CONECT      CAC    4 CAB  NAD  H17  H18
CONECT      NAD    3 CAE  CAC  CAJ
CONECT      CAJ    4 NAD  CAK  H20  H21
CONECT      CAK    3 CAJ  CAN  C6
CONECT      CAN    3 CAK  NAO  H22
CONECT      NAO    3 CAN  C5   H23
CONECT      C5     3 NAO  C6   C4
CONECT      C6     3 CAK  C5   N1
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H24
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAR
CONECT      NAR    3 C4   H25  H26
CONECT      H1     1 OAY
CONECT      H2     1 CAX
CONECT      H3     1 CAX
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 CAG
CONECT      H12    1 CAF
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAB
CONECT      H16    1 OAA
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H20    1 CAJ
CONECT      H21    1 CAJ
CONECT      H22    1 CAN
CONECT      H23    1 NAO
CONECT      H24    1 C2
CONECT      H25    1 NAR
CONECT      H26    1 NAR
END   
HET    2EL             50
HETSYN     2EL DIETGLYCOL-THIO-DADME-IMMUCILLIN-A
HETNAM     2EL (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 2EL hyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrr
HETNAM   3 2EL olidin-3-ol
FORMUL      2EL    C16 H25 N5 O3 S1

RESIDUE   2EP     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2EP             23
HETNAM     2EP 2-ETHYLPIPERIDINE
FORMUL      2EP    C7 H15 N1

RESIDUE   2EQ     56
CONECT      C20    4 C21  N4  H201 H202
CONECT      C21    4 C20  O4  H211 H212
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   C23 H221 H222
CONECT      C23    4 C22  N4  H231 H232
CONECT      N4     3 C20  C23  C19
CONECT      C19    4 N4   C16 H191 H192
CONECT      C16    3 C19  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C9
CONECT      C9     3 C13  C8   C7
CONECT      C8     3 C9   C10  N2
CONECT      C10    3 C8   O3   N3
CONECT      O3     1 C10
CONECT      N3     3 C10  C11  H3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N2     2 C8   O5
CONECT      O5     2 N2   C7
CONECT      C7     3 C9   O5   C5
CONECT      C5     3 C7   C6   C1
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H2
CONECT      C2     3 C3   C1   HA
CONECT      C1     3 C5   C2   O1
CONECT      O1     2 C1   H1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H1     1 O1
END   
HET    2EQ             56
HETNAM     2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholi
HETNAM   2 2EQ n-4-ylmethyl)phenyl]isoxazole-3-carboxamide
FORMUL      2EQ    C23 H24 Cl1 N3 O5

RESIDUE   2ER     62
CONECT      N1     3 C2   C5   C1'
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C1B
CONECT      C9     3 C4   N9   O9
CONECT      N9     3 C9   HN9 HN9A
CONECT      O9     1 C9
CONECT      O'1    1 P7'
CONECT      O'L    1 P7B
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C1B    4 N8  C2''  H1B H1BA
CONECT     C2''    3 C1B  O2B C3''
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2B    1C2''
CONECT     C3''    4C2''  O3B  C4B H3''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3B    2C3'' HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4B    4C3''  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4B
CONECT      C5'    4 C4'  O6'  H5' H5'A
CONECT      C5B    4 C4B  O6B  H5B H5BA
CONECT      O6'    2 C5'  P7'
CONECT      O6B    2 C5B  P7B
CONECT      P7'    4 O'1  O6'  O8'  O9'
CONECT      P7B    4 O'L  O6B  O8B  O9B
CONECT      O8'    2 P7' HO8'
CONECT      O8B    2 P7B HO8B
CONECT      O9'    2 P7' HO9'
CONECT      O9B    2 P7B HO9B
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H3''    1C3''
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT     HO4B    1 O4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO8'    1 O8'
xxCONECT     HO8B    1 O8B
xxCONECT     HO9'    1 O9'
xxCONECT     HO9B    1 O9B
END   
HET    2ER             62
HETNAM     2ER [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-
HETNAM   2 2ER DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO
HETNAM   3 2ER ]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDR
HETNAM   4 2ER OGEN PHOSPHATE
FORMUL      2ER    C15 H25 N5 O15 P2

RESIDUE   2EZ     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    2EZ             15
HETNAM     2EZ 2-ETHYLIMIDAZOLE
FORMUL      2EZ    C5 H8 N2

RESIDUE   2F3     50
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H1
CONECT      C7     3 C8   C9   C20
CONECT      C8     3 C2   C7   H2
CONECT      C9     3 C7   N1   CL1
CONECT      C10    3 C16  C21  C24
CONECT      C11    3 C12  C13  H4
CONECT      C12    3 C11  C17  C25
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C13  N2   C18
CONECT      C15    3 C16  C19  N2
CONECT      C16    3 C10  C13  C15
CONECT      C19    3 C15  O1   O3
CONECT      C20    4 C7   N2   H5   H6
CONECT      C21    3 C10  N3   O2
CONECT      C22    3 N3   C23  H7
CONECT      C24    3 C10  C23  H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C1   C5   H11
CONECT      N1     2 C1   C9
CONECT      N2     3 C14  C15  C20
CONECT      C17    3 C12  C18  F1
CONECT      C18    3 C14  C17  H12
CONECT      O1     2 C19  H13
CONECT      N3     3 C21  C22  H14
CONECT      C23    3 C22  C24  H15
CONECT      O2     1 C21
CONECT      O3     1 C19
CONECT      C25    4 C12  H16  H17  H18
CONECT      F1     1 C17
CONECT      H1     1 C3
CONECT      H2     1 C8
CONECT      H4     1 C11
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C18
CONECT      H13    1 O1
CONECT      H14    1 N3
CONECT      H15    1 C23
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      CL1    1 C9
END   
HET    2F3             50
HETNAM     2F3 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(
HETNAM   2 2F3 2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic a
HETNAM   3 2F3 cid
FORMUL      2F3    C25 H17 Cl1 F1 N3 O3

RESIDUE   2F4     51
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    3 C01  C03  H4
CONECT      C03    3 N02  C04  N08
CONECT      C04    3 C03  C05  H5
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C05  C07  H6
CONECT      C07    3 C06  N08  H7
CONECT      N08    2 C03  C07
CONECT      C09    3 C05  C10  C14
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  N13  H10
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13  O15
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C33
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  N20  C32
CONECT      N20    3 C19  C21  H13
CONECT      C21    3 N20  N22  N31
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C30
CONECT      C24    3 C23  C25  H15
CONECT      C25    3 C24  C26  H16
CONECT      C26    3 C25  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C26  F29  C30
CONECT      F29    1 C28
CONECT      C30    3 C23  C28  N31
CONECT      N31    3 C21  C30  H17
CONECT      C32    3 C19  C33  H18
CONECT      C33    3 C16  C32  H19
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 N02
CONECT      H5     1 C04
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 N20
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 N31
CONECT      H18    1 C32
CONECT      H19    1 C33
END   
HET    2F4             51
HETNAM     2F4 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}
HETNAM   2 2F4 -N-methyl-3,4'-bipyridin-2'-amine
FORMUL      2F4    C24 H18 F2 N6 O1

RESIDUE   2F5     49
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C12
CONECT      C03    3 C02  N04  N11
CONECT      N04    3 C03  C05  H1
CONECT      C05    3 N04  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  N11
CONECT      N11    2 C03  C10
CONECT      C12    3 C02  C13  C30
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  O16  C29
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H9
CONECT      C20    3 C19  N21  H10
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  N23
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H11  H12
CONECT      C25    4 C24  O26  H13  H14
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H15  H16
CONECT      C28    4 N23  C27  H17  H18
CONECT      C29    3 C15  C30  H19
CONECT      C30    3 C12  C29  H20
CONECT      H1     1 N04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C30
END   
HET    2F5             49
HETNAM     2F5 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl
HETNAM   2 2F5 ]oxy}phenyl)methanone
FORMUL      2F5    C22 H19 N5 O3

RESIDUE   2F8     33
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   O5   C4   H4
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H5
CONECT      O1     2 C1   CM
CONECT      CM     4 O1   H6   H7   H8
CONECT      C2     4 C1   N2   C3   H9
CONECT      N2     3 C2   C7   H10
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H11  H12  H13
CONECT      C3     4 C2   O3   C4   H14
CONECT      O3     2 C3   H15
CONECT      C4     4 C5   C3   O4   H16
CONECT      O4     2 C4   H17
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C1
CONECT      H6     1 CM
CONECT      H7     1 CM
CONECT      H8     1 CM
CONECT      H9     1 C2
CONECT      H10    1 N2
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C3
CONECT      H15    1 O3
CONECT      H16    1 C4
CONECT      H17    1 O4
END   
HET    2F8             33
HETNAM     2F8 methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside
FORMUL      2F8    C9 H17 N1 O6

RESIDUE   2FA     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    2FA             32
HETSYN     2FA 2-FLUOROADENOSINE
HETNAM     2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FA DRO-FURAN-3,4-DIOL
FORMUL      2FA    C10 H12 F1 N5 O4

RESIDUE   2FB     49
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   N3   S6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   S6   C7
CONECT      S6     2 C2   C5
CONECT      C7     4 C5   N8   C11  C19
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C9  H101 H102
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    3 C7   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H30
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H28    1 C28
END   
HET    2FB             49
HETNAM     2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylph
HETNAM   2 2FB enyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
FORMUL      2FB    C23 H19 N5 O1 S1

RESIDUE   2FD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F    N1
CONECT      F      1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    2FD             31
HETSYN     2FD 2-FLUORO-2'-DEOXYADENOSINE
HETNAM     2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY
HETNAM   2 2FD DRO-FURAN-3-OL
FORMUL      2FD    C10 H12 F1 N5 O3

RESIDUE   2FE     38
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      F1'    1 C2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 C5   N1   N6
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  N6   H11
CONECT      N6     2 C6   C11
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2FE             38
HETSYN     2FE 3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETSYN   2 2FE yl)-3H-imidazo[2,1-i]purine
HETNAM     2FE 2'-fluoro-2'-deoxy-1,N6-ethenoadenine
FORMUL      2FE    C12 H13 F1 N5 O6 P1

RESIDUE   2FF     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C30
CONECT      O13    2 C3   C8
CONECT      C8     4 O13  C7   H81  H82
CONECT      C7     4 C2   C8   C10  C14
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    4 C10  N22 H111 H112
CONECT      N22    3 C11  C13  C15
CONECT      C13    4 N22  C14 H131 H132
CONECT      C14    4 C7   C13 H141 H142
CONECT      C15    3 N22  C32  O61
CONECT      C32    3 C15  O35  C20
CONECT      O35    2 C32  C18
CONECT      C18    3 O35  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C32  C19  H20
CONECT      C21    2 C18  C22
CONECT      C22    2 C21  C46
CONECT      C46    3 C22  C24  C28
CONECT      C24    3 C46  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C46  C27  H28
CONECT      O61    1 C15
CONECT      C30    4 C6   N64 H301 H302
CONECT      N64    3 C30 H641 H642
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H641    1 N64
CONECT     H642    1 N64
END   
HET    2FF             55
HETNAM     2FF (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1
HETNAM   2 2FF '-yl)(5-(phenylethynyl)furan-2-yl)methanone
FORMUL      2FF    C26 H24 N2 O3

RESIDUE   2FG     23
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    2FG             23
HETNAM     2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE
FORMUL      2FG    C6 H11 F1 O5

RESIDUE   2FH     85
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CG
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H1A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CG     3 CHA  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O2A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    2FH             85
HETNAM     2FH 2-PHENYLHEME
FORMUL      2FH    C40 H36 Fe1 N4 O4 2+

RESIDUE   2FI     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      F1'    1 C2'
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2FI             35
HETSYN     2FI 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETSYN   2 2FI yl)-1,9-dihydro-6H-purin-6-one
HETNAM     2FI 2'-fluoro-2'-deoxyinosine
FORMUL      2FI    C10 H12 F1 N4 O7 P1

RESIDUE   2FJ    124
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C5   RU1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   C11  RU1
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C13  C17  RU1
CONECT      C4     3 C3   C5   C6
CONECT      N4     3 C18  C22  RU1
CONECT      C5     3 N1   C4   C11
CONECT      N5     3 C23  C27  RU1
CONECT      C6     3 C4   N8   C12
CONECT      N6     3 C28  C32  RU1
CONECT      C7     3 N2   C8   H4
CONECT      N7     3 C33  C37  RU2
CONECT      C8     3 C7   C9   H5
CONECT      N8     2 C6   C38
CONECT      C9     3 C8   C10  H6
CONECT      N9     3 C39  C43  RU2
CONECT      C10    3 C9   C11  C12
CONECT      N10    2 C12  C44
CONECT      C11    3 N2   C5   C10
CONECT      N11    3 C45  C49  RU2
CONECT      C12    3 C6   C10  N10
CONECT      N12    3 C50  C54  RU2
CONECT      C13    3 N3   C14  H7
CONECT      N13    3 C55  C59  RU2
CONECT      C14    3 C13  C15  H8
CONECT      N14    3 C60  C64  RU2
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 N3   C16  C22
CONECT      C18    3 N4   C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 N4   C17  C21
CONECT      C23    3 N5   C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 N5   C26  C32
CONECT      C28    3 N6   C29  H19
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C29  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      C32    3 N6   C27  C31
CONECT      C33    3 N7   C34  H23
CONECT      C34    3 C33  C35  H24
CONECT      C35    3 C34  C36  H25
CONECT      C36    3 C35  C37  C38
CONECT      C37    3 N7   C36  C43
CONECT      C38    3 N8   C36  C44
CONECT      C39    3 N9   C40  H26
CONECT      C40    3 C39  C41  H27
CONECT      C41    3 C40  C42  H28
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 N9   C37  C42
CONECT      C44    3 N10  C38  C42
CONECT      C45    3 N11  C46  H29
CONECT      C46    3 C45  C47  H30
CONECT      C47    3 C46  C48  H31
CONECT      C48    3 C47  C49  H32
CONECT      C49    3 N11  C48  C54
CONECT      C50    3 N12  C51  H33
CONECT      C51    3 C50  C52  H34
CONECT      C52    3 C51  C53  H35
CONECT      C53    3 C52  C54  H36
CONECT      C54    3 N12  C49  C53
CONECT      C55    3 N13  C56  H37
CONECT      C56    3 C55  C57  H38
CONECT      C57    3 C56  C58  H39
CONECT      C58    3 C57  C59  H40
CONECT      C59    3 N13  C58  C64
CONECT      C60    3 N14  C61  H41
CONECT      C61    3 C60  C62  H42
CONECT      C62    3 C61  C63  H43
CONECT      C63    3 C62  C64  H44
CONECT      C64    3 N14  C59  C63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C28
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C31
CONECT      H23    1 C33
CONECT      H24    1 C34
CONECT      H25    1 C35
CONECT      H26    1 C39
CONECT      H27    1 C40
CONECT      H28    1 C41
CONECT      H29    1 C45
CONECT      H30    1 C46
CONECT      H31    1 C47
CONECT      H32    1 C48
CONECT      H33    1 C50
CONECT      H34    1 C51
CONECT      H35    1 C52
CONECT      H36    1 C53
CONECT      H37    1 C55
CONECT      H38    1 C56
CONECT      H39    1 C57
CONECT      H40    1 C58
CONECT      H41    1 C60
CONECT      H42    1 C61
CONECT      H43    1 C62
CONECT      H44    1 C63
CONECT      H11    1 C18
END   
HET    2FJ            124
HETNAM     2FJ tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy
HETNAM   2 2FJ rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap
HETNAM   3 2FJ pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L e
HETNAM   4 2FJ nantiomer
FORMUL      2FJ    C64 H44 N14 Ru2 4+

RESIDUE   2FK      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    2FK              2
HETNAM     2FK SUPEROXO ION
FORMUL      2FK    O2 1-

RESIDUE   2FL     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      F2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    2FL             44
HETSYN     2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY
HETSYN   2 2FL RANOSE
HETNAM     2FL 2-FLUORO-2-DEOXY-LACTOSE
FORMUL      2FL    C12 H21 F1 O10

RESIDUE   2FM     20
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   FZ1  FZ2  HE
CONECT      FZ1    1 CE
CONECT      FZ2    1 CE
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE     1 CE
END   
HET    2FM             20
HETSYN     2FM DIFLUOROMETHIONINE
HETNAM     2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE
FORMUL      2FM    C5 H9 F2 N1 O2 S1

RESIDUE   2FN     89
CONECT      C2     3 C4   S3   CL1
CONECT      C4     3 C2   C5   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   S3
CONECT      O8     2 C7   N9
CONECT      C7     3 C6   O8   C10
CONECT      O31    1 C21
CONECT      C21    3 O31  C22  N20
CONECT      C22    4 C21  C30  C23  H3
CONECT      C30    4 C22  C29  H4   H5
CONECT      C29    4 C30  N25  H6   H7
CONECT      N25    3 C29  C26  C24
CONECT      C26    4 N25  C28  C27  H9
CONECT      C28    4 C26  H10  H11  H12
CONECT      C27    4 C26  H13  H14  H15
CONECT      C24    4 N25  C23  H16  H17
CONECT      C23    4 C22  C24  H18  H19
CONECT      N20    3 C21  C19  H20
CONECT      C19    3 N20  C14  C18
CONECT      C14    3 C19  O13  C15
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11  H21  H22
CONECT      C11    3 C12  N9   C10
CONECT      N9     2 O8   C11
CONECT      C10    3 C7   C11  H23
CONECT      S3     2 C2   C6
CONECT      CL1    1 C2
CONECT      C18    3 C19  C17  O32
CONECT      C17    3 C18  C16  H24
CONECT      C16    3 C17  C15  H25
CONECT      C15    3 C14  C16  H26
CONECT      O32    2 C18  C33
CONECT      C33    4 O32  C34  H27  H28
CONECT      C34    4 C33  C35  H29  H30
CONECT      C35    4 C34  O36  H31  H32
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C46  O38  H33
CONECT      C46    4 C37  O47  C44  H34
CONECT      O47    2 C46  H35
CONECT      C44    4 C46  O45  C42  H36
CONECT      O45    2 C44  H37
CONECT      C42    4 C44  O42  C39  H38
CONECT      O42    2 C42  H39
CONECT      C39    4 C42  O38  C40  H40
CONECT      O38    2 C37  C39
CONECT      C40    4 C39  O41  H41  H42
CONECT      O41    2 C40  H43
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C22
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 C29
CONECT      H7     1 C29
CONECT      H9     1 C26
CONECT      H10    1 C28
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 N20
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C10
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H30    1 C34
CONECT      H31    1 C35
CONECT      H32    1 C35
CONECT      H33    1 C37
CONECT      H34    1 C46
CONECT      H35    1 O47
CONECT      H36    1 C44
CONECT      H37    1 O45
CONECT      H38    1 C42
CONECT      H39    1 O42
CONECT      H40    1 C39
CONECT      H41    1 C40
CONECT      H42    1 C40
CONECT      H43    1 O41
END   
HET    2FN             89
HETNAM     2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox
HETNAM   2 2FN y}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(pr
HETNAM   3 2FN opan-2-yl)piperidine-4-carboxamide
FORMUL      2FN    C32 H42 Cl1 N3 O10 S1

RESIDUE   2FP     34
CONECT      P6     4 O6   O61  O62  O63
CONECT      O6     2 P6   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H11 H12A
CONECT      O1     2 C1   P1
CONECT      O61    2 P6  HO61
CONECT      O62    2 P6  HO62
CONECT      O63    1 P6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O13    2 P1   H13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
xxCONECT     HO61    1 O61
xxCONECT     HO62    1 O62
xxCONECT      H12    1 O12
xxCONECT      H13    1 O13
END   
HET    2FP             34
HETNAM     2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM)
FORMUL      2FP    C6 H14 O12 P2

RESIDUE   2FR     55
CONECT      C30    3 C25  C29  H30
CONECT      C28    3 C27  C29  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C23    4 C24  N7   C25  H23
CONECT      N21    3 C20 HN21 HN2A
CONECT      C16    3 C17  C15  C18
CONECT      C17    3 C16  C12  H17
CONECT      C20    3 N21  O22  C19
CONECT      C15    3 C16  C14  H15
CONECT      C12    3 C17  C13  N8
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C10    3 C11  C5   N9
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   N7
CONECT      O22    1 C20
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C16  C19  H18 H18A
CONECT      N8     3 C12  C4   N9
CONECT      N9     2 C10  N8
CONECT      N1     2 C6   C2
CONECT      N7     3 C23  C2   HN7
CONECT      C25    3 C30  C26  C23
CONECT      C29    3 C30  C28  H29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT      H29    1 C29
END   
HET    2FR             55
HETSYN     2FR 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]p
HETSYN   2 2FR yridin-1-yl]-phenyl}-propionamide
HETNAM     2FR 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazol
HETNAM   2 2FR o[4,3-c]pyridin-1-yl)phenyl]propanamide
FORMUL      2FR    C24 H25 N5 O1

RESIDUE   2FT     17
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  F07  F08  C09
CONECT      F07    1 C06
CONECT      F08    1 C06
CONECT      C09    3 C06  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09 HO11
CONECT     HO01    1 O01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     HO11    1 O11
END   
HET    2FT             17
HETNAM     2FT 2,2-difluoropentanedioic acid
FORMUL      2FT    C5 H6 F2 O4

RESIDUE   2FU     10
CONECT      C1     3 C2   C5   H1
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   H2
CONECT      C7     3 C5   O8   H7
CONECT      C5     3 C1   C7   H5
CONECT      O8     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
END   
HET    2FU             10
HETNAM     2FU BUT-2-ENEDIAL
FORMUL      2FU    C4 H4 O2

RESIDUE   2FX     21
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C13
CONECT      O3     1 C2
CONECT      C4     3 C5   S12  C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  S12
CONECT      S12    2 C4   C11
CONECT      C13    4 C2   C4   H13 H13A
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    2FX             21
HETNAM     2FX 1-benzothiophen-2-ylacetic acid
FORMUL      2FX    C10 H8 O2 S1

RESIDUE   2FY     22
CONECT      C5     3 C4   C10  O8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C10  H1
CONECT      C6     3 O1   C9   C10
CONECT      C7     4 C9  H71C H72C H73C
CONECT      O1     1 C6
CONECT      O2     2 C3   HA
CONECT      C9     4 C6   C7  H91C H92C
CONECT      C10    3 C5   C1   C6
CONECT      O8     2 C5   H8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HA     1 O2
CONECT      H8     1 O8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    2FY             22
HETNAM     2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
FORMUL      2FY    C9 H10 O3

RESIDUE   2G0     83
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   O6   N1
CONECT      O6     1 C8
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 C9   O7   N3
CONECT      O7     1 C10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  N2   H14 H14A
CONECT      N2     3 C14  HN2 HN2A
CONECT      N3     3 C10  C15  C19
CONECT      C15    4 N3   C16  C17  H15
CONECT      C16    3 C15  O8   N4
CONECT      O8     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 N3   C18  H19 H19A
CONECT      N4     3 C16  C20  HN4
CONECT      C20    4 N4   C21  C22  H20
CONECT      C21    3 C20  O9   N5
CONECT      O9     1 C21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      N5     3 C21  HN5 HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    2G0             83
HETNAM     2G0 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihyd
HETNAM   2 2G0 roxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexa
HETNAM   3 2G0 noyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-c
HETNAM   4 2G0 arboxamide
FORMUL      2G0    C25 H45 N5 O8

RESIDUE   2GA     25
CONECT      C14    4 C10 H141 H142 H143
CONECT      C10    3 C14  N4   C1
CONECT      N4     3 C10  N8   H4
CONECT      N8     2 N4   C9
CONECT      C9     3 N8   C13  C1
CONECT      C13    4 C9  H131 H132 H133
CONECT      C1     3 C10  C9   S11
CONECT      S11    2 C1   C2
CONECT      C2     3 S11  S3   N5
CONECT      S3     2 C2   C6
CONECT      N5     2 C2   N7
CONECT      N7     2 N5   C6
CONECT      C6     3 S3   N7   S12
CONECT      S12    2 C6   C15
CONECT      C15    4 S12 H151 H152 H153
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    2GA             25
HETNAM     2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULF
HETNAM   2 2GA ANYL-1,3,4-THIADIAZOLE
FORMUL      2GA    C8 H10 N4 S3

RESIDUE   2GF     32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    H1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    1 C3'
CONECT      C2'    4 C3'  C1' H2'2  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H42  H41
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 N1   C5   H6
CONECT      CL     1 C5
CONECT      H1     1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H2'2    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT      H6     1 C6
CONECT      OP3    2 P    H4
CONECT      H4     1 OP3
END   
HET    2GF             32
HETSYN     2GF 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE
HETNAM     2GF [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3
HETNAM   2 2GF -oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate
FORMUL      2GF    C9 H11 Cl1 N3 O7 P1

RESIDUE   2GG     44
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   O3
CONECT      C4     3 C3   C6   O3
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT      O3     2 N1   C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    2GG             44
HETNAM     2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GG    C19 H17 Cl1 N2 O5

RESIDUE   2GJ     65
CONECT      C25    4 C26  N24 H251 H252
CONECT      C26    4 C25  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  N24 H291 H292
CONECT      N24    3 C25  C29  C23
CONECT      C23    4 N24  C20 H231 H232
CONECT      C20    3 C23  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C7   H22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C7   H18
CONECT      C7     3 C22  C18  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     2 C2   O5
CONECT      O5     2 N1   C4
CONECT      C4     3 C3   O5   C6
CONECT      C6     3 C4   C13  C17
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14  C32  C31  H30
CONECT      C32    4 C30 H321 H322 H323
CONECT      C31    4 C30 H311 H312 H313
CONECT      C15    3 C14  O34  C16
CONECT      O34    2 C15  H34
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C6   C16  O33
CONECT      O33    2 C17  H33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H34    1 O34
CONECT      H16    1 C16
CONECT      H33    1 O33
END   
HET    2GJ             65
HETNAM     2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-
HETNAM   2 2GJ (MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
FORMUL      2GJ    C26 H31 N3 O5

RESIDUE   2GL     27
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4 HM41 HM42 HM43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      O1     2 C1   HO1
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HM41    1 CME
CONECT     HM42    1 CME
CONECT     HM43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2GL             27
HETNAM     2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
FORMUL      2GL    C8 H14 O5

RESIDUE   2GM     80
CONECT      C10    4 C11  C9   H1   H2
CONECT      C11    4 C10  C12  C5   H3
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  C3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C17  C15  N1
CONECT      N1     3 C16  C2   H7
CONECT      C2     3 N1   C3   H8
CONECT      C3     3 C17  C2   C4
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C11  C4   N6   H11
CONECT      N6     3 C5   C7   C8
CONECT      C7     4 N6   H13  H14  H15
CONECT      C8     4 N6   C9   H16  H17
CONECT      C9     4 C10  C8   C18  H18
CONECT      C18    3 C9   O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H19
CONECT      C21    4 N20  C22  O43  C23
CONECT      C22    4 C21  H20  H21  H22
CONECT      O43    2 C21  C41
CONECT      C23    3 C21  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C41  C26
CONECT      C41    4 O43  N25  O42  C40
CONECT      O42    2 C41  H23
CONECT      C40    4 C41  C39  N36  H24
CONECT      C39    4 C40  C38  H25  H26
CONECT      C38    4 C39  C37  H27  H28
CONECT      C37    4 C38  N36  H29  H30
CONECT      N36    3 C40  C37  C34
CONECT      C34    3 N36  O35  C26
CONECT      O35    1 C34
CONECT      C26    4 N25  C34  C27  H31
CONECT      C27    4 C26  C28  H32  H33
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C31  C33  H37
CONECT      C33    3 C28  C32  H38
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 N1
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 N20
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 O42
CONECT      H24    1 C40
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C38
CONECT      H28    1 C38
CONECT      H29    1 C37
CONECT      H30    1 C37
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C33
END   
HET    2GM             80
HETNAM     2GM Dihydroergotamine
FORMUL      2GM    C33 H37 N5 O5

RESIDUE   2GN     67
CONECT      O25    1 S21
CONECT      S21    4 O25  O24  N23  C18
CONECT      O24    1 S21
CONECT      N23    3 S21  C28  C27
CONECT      C28    4 N23  C30 H281 H282
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C30  C29
CONECT      C29    4 O31  C27 H291 H292
CONECT      C27    4 N23  C29 H271 H272
CONECT      C18    3 S21  C16  C22
CONECT      C16    3 C18  C14  H16
CONECT      C22    3 C18  CL2  C19
CONECT      CL2    1 C22
CONECT      C19    3 C22  C17  H19
CONECT      C17    3 C19  CL1  C14
CONECT      CL1    1 C17
CONECT      C14    3 C16  C17  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5   H10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C8   C1
CONECT      C8     4 C3   N12  H81  H82
CONECT      N12    3 C8   C9   C32
CONECT      C9     4 N12  C4   H91  H92
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     3 C2   C3   C4
CONECT      C32    4 N12  C33 H321 H322
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  C06
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C06    3 C36  N01  N02
CONECT      N01    2 C06  N04
CONECT      N02    2 C06  N05
CONECT      N05    2 N02  N04
CONECT      N04    3 N01  N05  H04
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H10    1 N10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H04    1 N04
END   
HET    2GN             67
HETNAM     2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetra
HETNAM   2 2GN hydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morphol
HETNAM   3 2GN inosulfonyl)benzamide
FORMUL      2GN    C27 H24 Cl2 N8 O4 S2

RESIDUE   2GP     38
CONECT      P      4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2GP             38
HETNAM     2GP GUANOSINE-2'-MONOPHOSPHATE
FORMUL      2GP    C10 H14 N5 O8 P1

RESIDUE   2GS     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O2   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2GS             27
HETNAM     2GS 2-O-METHYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      2GS    C7 H14 O6

RESIDUE   2GT     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    2 CB'  CD'
CONECT      CD'    2 CC'  HD'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD'    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2GT             42
HETNAM     2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL      2GT    C13 H17 N2 O9 P1

RESIDUE   2GU     56
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   H2
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   N2   N3
CONECT      N2     3 C4   H3   H4
CONECT      N3     2 C4   C5
CONECT      C5     3 C2   N3   C6
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C14  H7
CONECT      C11    3 C9   C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  O1   N4
CONECT      O1     1 C15
CONECT      N4     3 C15  C16  H10
CONECT      C16    3 N4   C17  C18
CONECT      C17    3 C16  C21  H11
CONECT      C18    3 C16  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C17  C20  N5
CONECT      N5     3 C21  C22  H14
CONECT      C22    3 N5   O2   C23
CONECT      O2     1 C22
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C20  C23  C25  C26
CONECT      C25    4 C24  H17  H18  H19
CONECT      C26    4 C24  H20  H21  H22
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 N4
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 N5
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
END   
HET    2GU             56
HETNAM     2GU 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,
HETNAM   2 2GU 4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
FORMUL      2GU    C26 H22 F1 N5 O2

RESIDUE   2GV     56
CONECT      C12    3 C13  C17  H1
CONECT      C13    3 C12  C14  H2
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C14  C16  H4
CONECT      C16    3 C15  C17  H5
CONECT      C17    3 C12  C16  C7
CONECT      C7     4 C17  C8   N2   H6
CONECT      C8     4 C7   C9   C10  O1
CONECT      C9     4 C8   H7   H8   H9
CONECT      C10    4 C8   H10  H11  H12
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C7   C11  C19
CONECT      C18    3 C19  C22  H13
CONECT      C19    3 N2   C18  C20
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C5   H15
CONECT      C5     3 C21  C22  C1
CONECT      C22    3 C18  C5   H16
CONECT      C1     3 C5   C23  C26
CONECT      C23    3 C1   C24  H17
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  N3   N4
CONECT      N3     2 C25  C26
CONECT      C26    3 C1   N3   H18
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H19
CONECT      C3     3 C2   C4   H20
CONECT      C4     3 C3   N5   H21
CONECT      N5     2 C4   C6
CONECT      C6     3 C24  N1   N5
CONECT      N4     3 C25  H22  H23
CONECT      H1     1 C12
CONECT      H2     1 C13
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C16
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C26
CONECT      H19    1 C2
CONECT      H20    1 C3
CONECT      H21    1 C4
CONECT      H22    1 N4
CONECT      H23    1 N4
END   
HET    2GV             56
HETNAM     2GV (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]pheny
HETNAM   2 2GV l}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
FORMUL      2GV    C26 H23 N5 O2

RESIDUE   2GW     70
CONECT      CAP    3 CAN  CBA  H1
CONECT      CAN    3 CAP  CAM  H2
CONECT      CAM    3 CAN  CAO  H3
CONECT      CAO    3 CAM  CAQ  H4
CONECT      CAQ    3 CAO  CBA  H5
CONECT      CBA    3 CAP  CAQ  CBB
CONECT      CBB    3 CBA  CAR  CBC
CONECT      CAR    3 CBB  NBN  H6
CONECT      CBC    3 CBB  OAA  NAU
CONECT      OAA    1 CBC
CONECT      NAU    3 CBC  CBD  H7
CONECT      CBD    3 NAU  OAB  NBN
CONECT      OAB    1 CBD
CONECT      NBN    3 CAR  CBD  C1'
CONECT      C1'    4 NBN  O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  PBO
CONECT      PBO    4 O5'  OAK  OAC  OAZ
CONECT      OAK    2 PBO  H16
CONECT      OAC    1 PBO
CONECT      OAZ    2 PBO  PBP
CONECT      PBP    4 OAZ  OAL  OAD  O1
CONECT      OAL    2 PBP  H17
CONECT      OAD    1 PBP
CONECT      O1     2 PBP  C1
CONECT      C1     4 O1   O5   C2   H18
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H19
CONECT      C6     4 C5   O6   H20  H21
CONECT      O6     2 C6   H22
CONECT      C4     4 C5   O4   C3   H23
CONECT      O4     2 C4   H24
CONECT      C3     4 C4   O3   C2   H25
CONECT      O3     2 C3   H26
CONECT      C2     4 C1   C3   O2   H27
CONECT      O2     2 C2   H28
CONECT      H1     1 CAP
CONECT      H2     1 CAN
CONECT      H3     1 CAM
CONECT      H4     1 CAO
CONECT      H5     1 CAQ
CONECT      H6     1 CAR
CONECT      H7     1 NAU
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 OAK
xxCONECT      H17    1 OAL
CONECT      H18    1 C1
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 O6
CONECT      H23    1 C4
CONECT      H24    1 O4
CONECT      H25    1 C3
CONECT      H26    1 O3
CONECT      H27    1 C2
CONECT      H28    1 O2
END   
HET    2GW             70
HETNAM     2GW 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
FORMUL      2GW    C21 H28 N2 O17 P2

RESIDUE   2GY     62
CONECT      C5     3 C7   C12  H1
CONECT      C7     3 C5   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C12  H5
CONECT      C12    3 C5   C10  C13
CONECT      C13    4 C12  C14  N2   H6
CONECT      C14    4 C13  C15  C16  O1
CONECT      C15    4 C14  H7   H8   H9
CONECT      C16    4 C14  H10  H11  H12
CONECT      O1     2 C14  C11
CONECT      C11    3 O1   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C13  C11  C17
CONECT      C17    4 N2   C18  C22  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  C21  C1   H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C17  C21  H21  H22
CONECT      C1     3 C20  C23  C26
CONECT      C23    3 C1   C24  H23
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  N3   N4
CONECT      N3     2 C25  C26
CONECT      C26    3 C1   N3   H24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H25
CONECT      C3     3 C2   C4   H26
CONECT      C4     3 C3   N5   H27
CONECT      N5     2 C4   C6
CONECT      C6     3 C24  N1   N5
CONECT      N4     3 C25  H28  H29
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C2
CONECT      H26    1 C3
CONECT      H27    1 C4
CONECT      H28    1 N4
CONECT      H29    1 N4
END   
HET    2GY             62
HETNAM     2GY (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl
HETNAM   2 2GY ]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
FORMUL      2GY    C26 H29 N5 O2

RESIDUE   2H8     44
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAI    4 CAA  CAR  H4   H5
CONECT      CAR    4 CAI  CAJ  OAM  H6
CONECT      CAJ    4 CAR  CAB  H7   H8
CONECT      CAB    4 CAJ  H9   H10  H11
CONECT      OAM    2 CAR  CAS
CONECT      CAS    4 OAM  CAK  CAT  H12
CONECT      CAK    4 CAS  CAP  H13  H14
CONECT      CAP    3 CAK  CAO  CAH
CONECT      CAO    3 CAP  OAG  OAF
CONECT      OAG    1 CAO
CONECT      OAF    2 CAO  H15
CONECT      CAH    3 CAP  CAQ  H16
CONECT      CAQ    4 CAH  NAD  CAT  H17
CONECT      NAD    3 CAQ  H18  H19
CONECT      CAT    4 CAS  CAQ  NAL  H21
CONECT      NAL    3 CAT  CAN  H22
CONECT      CAN    3 NAL  OAE  CAC
CONECT      OAE    1 CAN
CONECT      CAC    4 CAN  H23  H24  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAR
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAS
CONECT      H13    1 CAK
CONECT      H14    1 CAK
CONECT      H15    1 OAF
CONECT      H16    1 CAH
CONECT      H17    1 CAQ
CONECT      H18    1 NAD
CONECT      H19    1 NAD
CONECT      H21    1 CAT
CONECT      H22    1 NAL
CONECT      H23    1 CAC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
END   
HET    2H8             44
HETNAM     2H8 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cy
HETNAM   2 2H8 clohex-1-ene-1-carboxylic acid
FORMUL      2H8    C14 H24 N2 O4

RESIDUE   2HA     12
CONECT      O1     2 C1   H1
CONECT      O2     1 C2
CONECT      O3     2 C3   H3
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     3 O2   C1   C3
CONECT      C3     4 O3   C2  H3C1 H3C2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    2HA             12
HETNAM     2HA DIHYDROXYACETONE
FORMUL      2HA    C3 H6 O3

RESIDUE   2HC     20
CONECT      CA     3 C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  OH
CONECT      OH     2 CD2  HOH
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    2HC             20
HETSYN     2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID
HETNAM     2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID
FORMUL      2HC    C9 H8 O3

RESIDUE   2HE     14
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O1   O2   CA
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      CA     4 P    CB   HA   HAA
CONECT      CB     4 CA   O4   HB   HBA
CONECT      O4     2 CB   HO4
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HO4    1 O4
END   
HET    2HE             14
HETNAM     2HE (2-hydroxyethyl)phosphonic acid
FORMUL      2HE    C2 H7 O4 P1

RESIDUE   2HF     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      F1     1 CE1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1 HND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 F1   ND1  NE2
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND1    1 ND1
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
CONECT      HE2    1 NE2
END   
HET    2HF             21
HETNAM     2HF 2-fluoro-L-histidine
FORMUL      2HF    C6 H9 F1 N3 O2 1+

RESIDUE   2HG     18
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O3   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     1 C5
CONECT      C5     3 C4   O4   O5
CONECT      O5     2 C5   HO5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO5    1 O5
END   
HET    2HG             18
HETNAM     2HG (2R)-2-hydroxypentanedioic acid
FORMUL      2HG    C5 H8 O5

RESIDUE   2HI     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O5
CONECT      O1     2 C4   C9
CONECT      C7     3 C3   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 O1   C8   O3   H9
CONECT      O3     2 C9   HO3
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O4     2 C13  HO4
CONECT      O5     2 C6   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    2HI             32
HETSYN     2HI 2,7,4'-TRIHYDROXYISOFLAVANONE
HETNAM     2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4
HETNAM   2 2HI H-CHROMEN-4-ONE
FORMUL      2HI    C15 H12 O5

RESIDUE   2HK     67
CONECT      O3     2 C28  H29
CONECT      C28    3 O3   C27  C29
CONECT      C27    3 C28  C26  H28
CONECT      C26    3 C27  C25  H27
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C25  H31
CONECT      C25    3 C26  C30  C22
CONECT      C22    3 C25  C21  C23
CONECT      C21    3 C22  C20  H24
CONECT      C20    3 C21  C19  H23
CONECT      C23    3 C22  C24  H25
CONECT      C24    3 C23  C19  H26
CONECT      C19    3 C20  C24  C18
CONECT      C18    3 C19  N3   C16
CONECT      N3     3 C18  N2   H32
CONECT      N2     3 N3   C17  H22
CONECT      C17    3 N2   C10  C16
CONECT      C10    3 C17  C9   C11
CONECT      C9     3 C10  C8   H16
CONECT      C16    3 C18  C17  C15
CONECT      C15    3 C16  C11  H21
CONECT      C11    3 C10  C15  C12
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  O2   C8
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   H18  H20  H19
CONECT      C8     3 C9   C13  O1
CONECT      O1     2 C8   C1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     4 C1   N1   H5   H4
CONECT      N1     3 C2   C7   C3
CONECT      C7     4 N1   C6   H15  H14
CONECT      C6     4 C7   C5   H13  H12
CONECT      C5     4 C6   C4   H11  H10
CONECT      C4     4 C5   C3   H9   H8
CONECT      C3     4 N1   C4   H7   H6
CONECT      H29    1 O3
CONECT      H28    1 C27
CONECT      H27    1 C26
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H24    1 C21
CONECT      H23    1 C20
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H32    1 N3
CONECT      H22    1 N2
CONECT      H16    1 C9
CONECT      H21    1 C15
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H20    1 C14
CONECT      H19    1 C14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H4     1 C2
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H13    1 C6
CONECT      H12    1 C6
CONECT      H11    1 C5
CONECT      H10    1 C5
CONECT      H9     1 C4
CONECT      H8     1 C4
CONECT      H7     1 C3
CONECT      H6     1 C3
END   
HET    2HK             67
HETNAM     2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroi
HETNAM   2 2HK ndeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
FORMUL      2HK    C30 H31 N3 O3

RESIDUE   2HM     28
CONECT      C11    4 C21  C2   H12  H13
CONECT      C21    3 C11  O21  N3
CONECT      O21    1 C21
CONECT      N3     3 C21  O3   HN
CONECT      O3     2 N3   HO
CONECT      C      3 O    C2   OXT
CONECT      O      1 C
CONECT      C2     4 C11  C    C3   H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      HN     1 N3
CONECT      HO     1 O3
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    2HM             28
HETNAM     2HM (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic 
HETNAM   2 2HM acid
FORMUL      2HM    C8 H15 N1 O4

RESIDUE   2HN     36
CONECT      FAK    1 CAT
CONECT      CAT    3 FAK  CAR  CAU
CONECT      CAR    3 CAT  FAI  CAP
CONECT      FAI    1 CAR
CONECT      CAP    3 CAR  FAG  CAQ
CONECT      FAG    1 CAP
CONECT      CAQ    3 CAP  FAH  CAS
CONECT      FAH    1 CAQ
CONECT      CAS    3 CAQ  FAJ  CAU
CONECT      FAJ    1 CAS
CONECT      CAU    3 CAT  CAS  CAL
CONECT      CAL    4 CAU  CAX HAL1 HAL2
CONECT      CAX    4 CAL  CAY  CAO  HAX
CONECT      CAY    4 CAX  OAF  CAN  CAM
CONECT      OAF    2 CAY  HAF
CONECT      CAN    3 CAY  OAC  OAA
CONECT      OAC    2 CAN  HAC
CONECT      OAA    1 CAN
CONECT      CAO    3 CAX  OAB  CAW
CONECT      OAB    1 CAO
CONECT      CAW    4 CAO  OAE  CAV  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAV    4 CAW  OAD  CAM  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAM    4 CAY  CAV HAM1 HAM2
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAX    1 CAX
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAC    1 OAC
CONECT      HAW    1 CAW
CONECT      HAE    1 OAE
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
END   
HET    2HN             36
HETSYN     2HN (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydrox
HETSYN   2 2HN y-3-oxocyclohexane-1-carboxylic acid
HETNAM     2HN (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4
HETNAM   2 2HN ,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
FORMUL      2HN    C14 H11 F5 O6

RESIDUE   2HO     16
CONECT      N1     3 C2   H1   H2
CONECT      C4     3 C5   C11  C2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C9   F8
CONECT      F10    1 C9
CONECT      C9     3 C7   F10  C11
CONECT      F8     1 C7
CONECT      C11    3 C4   C9   H5
CONECT      C2     3 N1   C4   O3
CONECT      O3     1 C2
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C11
END   
HET    2HO             16
HETNAM     2HO 3,4-difluorobenzamide
FORMUL      2HO    C7 H5 F2 N1 O1

RESIDUE   2HP      7
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    2HP              7
HETNAM     2HP DIHYDROGENPHOSPHATE ION
FORMUL      2HP    H2 O4 P1 1-

RESIDUE   2HQ     16
CONECT      OAL    1 CAI
CONECT      CAI    3 OAL  CAE  CAJ
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  H1
CONECT      CAA    3 CAF  CLA  CAB
CONECT      CLA    1 CAA
CONECT      CAB    3 CAA  CAC  H2
CONECT      CAC    3 CAB  CAD  H3
CONECT      CAD    3 CAE  CAC  NAH
CONECT      NAH    3 CAD  CAJ  H4
CONECT      CAJ    3 CAI  NAH  OAK
CONECT      OAK    1 CAJ
CONECT      H1     1 CAF
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 NAH
END   
HET    2HQ             16
HETNAM     2HQ 5-chloro-1H-indole-2,3-dione
FORMUL      2HQ    C8 H4 Cl1 N1 O2

RESIDUE   2HR     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HR             47
HETNAM     2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HR    C16 H27 O3 P1

RESIDUE   2HS     47
CONECT      C6     4 C5   H61  H62  H63
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   P    H11 H12A
CONECT      P      4 C1   O    O1   O2
CONECT      O      2 P    HO
CONECT      O1     2 P    C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      O2     1 P
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HO     1 O
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    2HS             47
HETNAM     2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
FORMUL      2HS    C16 H27 O3 P1

RESIDUE   2HT     16
CONECT      C24    3 C25  C31  C23
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C29  C27  C31
CONECT      N30    1 C29
CONECT      C29    2 C28  N30
CONECT      C27    3 C26  C28  H27
CONECT      C25    3 C24  C26  H25
CONECT      C31    3 C24  C28  H31
CONECT      C23    4 C24  H23 H23A H23B
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    2HT             16
HETNAM     2HT 3-methylbenzonitrile
FORMUL      2HT    C8 H7 N1

RESIDUE   2HU     18
CONECT      O1     1 N2
CONECT      N2     3 O1   O3   C4
CONECT      O3     1 N2
CONECT      C4     3 N2   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C4   C11  H12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    2HU             18
HETNAM     2HU 5-nitro-1H-indole
FORMUL      2HU    C8 H6 N2 O2

RESIDUE   2HV     44
CONECT      O1     1 C5
CONECT      C5     3 O1   C3   N2
CONECT      C3     3 C5   N1   C4
CONECT      N1     2 C3   C2
CONECT      C4     3 C3   S    H4
CONECT      S      2 C4   C2
CONECT      C2     3 N1   S    N
CONECT      N      3 C2   C1   H3
CONECT      C1     3 N    O    C
CONECT      O      1 C1
CONECT      C      4 C1   H1   H2   H
CONECT      N2     3 C5   C6   H5
CONECT      C6     3 N2   C11  C7
CONECT      C11    3 C6   C10  N3
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C6   C8   H6
CONECT      N3     3 C11  C16  C12
CONECT      C16    4 N3   C15  H18  H19
CONECT      C15    4 C16  C14  H16  H17
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 C14  C12  H12  H13
CONECT      C12    4 N3   C13  H11  H10
CONECT      H4     1 C4
CONECT      H3     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H      1 C
CONECT      H5     1 N2
CONECT      H9     1 C10
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C7
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H11    1 C12
CONECT      H10    1 C12
END   
HET    2HV             44
HETNAM     2HV 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazo
HETNAM   2 2HV le-4-carboxamide
FORMUL      2HV    C17 H20 N4 O2 S1

RESIDUE   2HW     42
CONECT      O      1 C10
CONECT      C10    3 O    C11  N3
CONECT      C11    3 C10  C14  N4
CONECT      C14    3 C11  N6   N5
CONECT      N6     3 C14  H18  H17
CONECT      N5     2 C14  C13
CONECT      C13    3 N5   C12  H16
CONECT      C12    3 C13  N4   H15
CONECT      N4     2 C11  C12
CONECT      N3     3 C10  C9   H14
CONECT      C9     3 N3   C8   C5
CONECT      C8     3 C9   N2   H13
CONECT      N2     2 C8   C7
CONECT      C7     3 N2   C6   H12
CONECT      C6     3 C7   C5   H11
CONECT      C5     3 C9   C6   N1
CONECT      N1     3 C5   C3   C4
CONECT      C3     4 N1   C2   H7   H8
CONECT      C2     4 C3   C1   H5   H6
CONECT      C1     4 C2   C    H4   H3
CONECT      C4     4 N1   C    H10  H9
CONECT      C      4 C1   C4   N    H
CONECT      N      3 C    H1   H2
CONECT      H18    1 N6
CONECT      H17    1 N6
CONECT      H16    1 C13
CONECT      H15    1 C12
CONECT      H14    1 N3
CONECT      H13    1 C8
CONECT      H12    1 C7
CONECT      H11    1 C6
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H10    1 C4
CONECT      H9     1 C4
CONECT      H      1 C
CONECT      H1     1 N
CONECT      H2     1 N
END   
HET    2HW             42
HETNAM     2HW 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}p
HETNAM   2 2HW yrazine-2-carboxamide
FORMUL      2HW    C15 H19 N7 O1

RESIDUE   2HX     55
CONECT      C1     4 C2   C6   C14  H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      N3     3 C2   C4   C7
CONECT      C4     4 N3   C5   H4   H5
CONECT      C5     4 C4   C6   N25  H6
CONECT      C6     4 C1   C5   O33  H7
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H10
CONECT      C12    3 C7   C11  N13
CONECT      N13    3 C12  C15  H11
CONECT      C14    4 C1   H12  H13  H14
CONECT      C15    3 N13  C16  O17
CONECT      C16    3 C15  C18  N22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H15
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C16  C21
CONECT      C23    3 C21  C26  C30
CONECT      F24    1 C20
CONECT      N25    3 C5   H17  H18
CONECT      C26    3 C23  C27  F32
CONECT      C27    3 C26  C28  H20
CONECT      C28    3 C27  C29  H21
CONECT      C29    3 C28  C30  H22
CONECT      C30    3 C23  C29  F31
CONECT      F31    1 C30
CONECT      F32    1 C26
CONECT      O33    2 C6   H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C11
CONECT      H11    1 N13
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 N25
CONECT      H18    1 N25
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C29
CONECT      H23    1 O33
END   
HET    2HX             55
HETNAM     2HX N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-
HETNAM   2 2HX yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridin
HETNAM   3 2HX e-2-carboxamide
FORMUL      2HX    C23 H22 F3 N5 O2

RESIDUE   2HY     50
CONECT      C1     3 N1   O1   N2
CONECT      F1     1 C11
CONECT      N1     3 C1   C4   C5
CONECT      O1     1 C1
CONECT      C2     4 N2   C3   C13  H2
CONECT      F2     1 C11
CONECT      N2     3 C1   C2   HN2
CONECT      O2     1 C20
CONECT      C3     3 C2   C4   C20
CONECT      F3     1 C11
CONECT      N3     1 C19
CONECT      O3     2 C20  C21
CONECT      C4     3 N1   C3   C23
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 F1   F2   F3   C7
CONECT      C13    3 C2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    2 N3   C16
CONECT      C20    3 O2   C3   O3
CONECT      C21    4 O3   C22  H21 H21A
CONECT      C22    4 C21  O33  H22 H22A
CONECT      C23    4 C4   H23 H23A H23B
CONECT      O33    2 C22 HO33
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO33    1 O33
END   
HET    2HY             50
HETNAM     2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-
HETNAM   2 2HY [3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin
HETNAM   3 2HY e-5-carboxylate
FORMUL      2HY    C22 H18 F3 N3 O4

RESIDUE   2IA     36
CONECT      I      1 C2'
CONECT      P      4 O2P  O3P  O5'  O1P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O2P    2 P   HO2P
CONECT      C2'    4 I    C1'  C3'  H2'
CONECT      O3P    2 P   HO3P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO2P    1 O2P
CONECT      H2'    1 C2'
xxCONECT     HO3P    1 O3P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O1P    1 P
CONECT      H1     1 C4'
END   
HET    2IA             36
HETNAM     2IA 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
FORMUL      2IA    C10 H13 I1 N5 O6 P1

RESIDUE   2IB     15
CONECT      C      4 C1   H1   H2   H3A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   I2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      I2     1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2IB             15
HETNAM     2IB 2-IODOBENZYL GROUP
FORMUL      2IB    C7 H7 I1

RESIDUE   2IC     57
CONECT      C2     3 C3   C9   CL1
CONECT      C3     3 C2   C5   H3
CONECT      C8     3 C9   C6   N11
CONECT      C9     3 C2   C8   H9
CONECT      C12    3 N11  N13  O56
CONECT      C14    4 C15  C22  N13  C50
CONECT      C15    4 C14  N18 H151 H152
CONECT      N18    3 C15  C19  C36
CONECT      C19    4 N18  C22 H191 H192
CONECT      C22    4 C14  C19  C24  H22
CONECT      C24    3 C22  C32  C25
CONECT      C27    3 C25  C29  H27
CONECT      C30    3 C32  C29  H30
CONECT      C32    3 C24  C30  H32
CONECT      C34    2 C29  N35
CONECT      CL1    1 C2
CONECT      C5     3 C3   C6  CL57
CONECT      C6     3 C8   C5   H6
CONECT      N11    3 C8   C12  C50
CONECT      N13    3 C12  C14  C52
CONECT      C25    3 C24  C27  H25
CONECT      C29    3 C27  C30  C34
CONECT      N35    1 C34
CONECT      C36    4 N18  C39 H361 H362
CONECT      C39    3 C36  S40  C44
CONECT      S40    2 C39  C41
CONECT      C41    3 S40  C43  H41
CONECT      C43    3 C41  C44  C46
CONECT      C44    3 C39  C43  H44
CONECT      C46    3 C43  O47  O48
CONECT      O47    1 C46
CONECT      O48    2 C46 HO48
CONECT      C50    3 C14  N11  O51
CONECT      O51    1 C50
CONECT      C52    4 N13 H521 H522 H523
CONECT      O56    1 C12
CONECT     CL57    1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H6     1 C6
CONECT      H25    1 C25
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     HO48    1 O48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    2IC             57
HETNAM     2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M
HETNAM   2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]
HETNAM   3 2IC -3-THIOPHENECARBOXYLICACID
FORMUL      2IC    C26 H20 Cl2 N4 O4 S1

RESIDUE   2IG     53
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      N5     3 C10  C13  C18
CONECT      C13    4 N5   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  C16
CONECT      C16    4 O1  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 N5   C17  C19
CONECT      C19    3 C9   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    2IG             53
HETNAM     2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID
HETNAM   2 2IG INE-2,4-DIAMINE
FORMUL      2IG    C22 H25 N5 O1

RESIDUE   2IH     34
CONECT      C1     3 C5   N2   H1
CONECT      C5     3 C1   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   H3
CONECT      N2     3 C1   C3   C6
CONECT      C6     4 N2   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C16  C13
CONECT      C16    3 N12  N15  H16
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C16  C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    2IH             34
HETSYN     2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE
HETNAM     2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE)
FORMUL      2IH    C12 H18 N4

RESIDUE   2IM     17
CONECT      N2     2 C1   HN2
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C3   H51  H52
CONECT      C3     4 C5   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    2IM             17
HETNAM     2IM PIPERIDIN-2-IMINE
FORMUL      2IM    C5 H10 N2

RESIDUE   2IN     56
CONECT      N4     3 C18 HN41 HN42
CONECT      N5     2 C18  HN5
CONECT      C18    3 N4   N5   C14
CONECT      C14    3 C18  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3  H111 H112
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  N2   H81  H82
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O4   C5
CONECT      O4     1 C7
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   HO3
CONECT      N1     3 C5   S1   HN1
CONECT      S1     4 N1   O2   O1   C1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4   H11 H12A
CONECT      C4     3 C1   C3   C19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C21  H2
CONECT      C21    3 C2   C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C4   C20  H19
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    2IN             56
HETNAM     2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN
HETNAM   2 2IN ZYL}GLYCINAMIDE
FORMUL      2IN    C20 H25 N5 O5 S1

RESIDUE   2IP     34
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HO12
CONECT      O13    2 P1  HO13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    2IP             34
HETNAM     2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE
FORMUL      2IP    C6 H14 O12 P2

RESIDUE   2IW     53
CONECT      C1     4 C2   C3   C4   H1
CONECT      N1     3 C4   C5   C23
CONECT      O1     1 C4
CONECT      C2     4 C1   C7   C8   H2
CONECT      N2     2 C15  C16
CONECT      O2     1 C5
CONECT      C3     4 C1   C5   C6   H3
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 C11
CONECT      C4     3 C1   N1   O1
CONECT      C5     3 N1   O2   C3
CONECT      C6     4 C3   C8   C9   H6
CONECT      C7     3 C2   C9   H7
CONECT      C8     4 C2   C6   H8   H8A
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 N3   C15  C19
CONECT      C11    3 N3   O3   C26
CONECT      C12    3 C13  C16  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 N2   C10  C14
CONECT      C16    3 N2   C12  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  H19
CONECT      C20    4 C13  H20 H20A H20B
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N1   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C11  C21  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    2IW             53
HETSYN     2IW IWR-2
HETNAM     2IW 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H
HETNAM   2 2IW -4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)ben
HETNAM   3 2IW zamide
FORMUL      2IW    C26 H21 N3 O3

RESIDUE   2J1     29
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   C7   C5
CONECT      C7     4 C6   C8   H2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    4 C9   C5   H8   H9
CONECT      C5     3 C6   C10  N
CONECT      N      3 C5   C4   H10
CONECT      C4     3 C3   N    C11
CONECT      C11    3 C4   C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C12  O2   O1
CONECT      O2     2 C13  H12
CONECT      O1     1 C13
CONECT      H1     1 C2
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 N
CONECT      H11    1 C11
CONECT      H12    1 O2
END   
HET    2J1             29
HETNAM     2J1 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic a
HETNAM   2 2J1 cid
FORMUL      2J1    C13 H12 Cl1 N1 O2

RESIDUE   2J2     29
CONECT      C4     3 C5   C9   N
CONECT      C5     3 C4   C6   C2
CONECT      C6     4 C5   C7   H1   H2
CONECT      C7     4 C6   C8   H3   H4
CONECT      C8     4 C7   C9   H5   H6
CONECT      C10    3 O1   O    C9
CONECT      O1     2 C10  H7
CONECT      O      1 C10
CONECT      C9     4 C4   C8   C10  H8
CONECT      C2     3 C5   C1   C3
CONECT      C1     3 C2   C    H9
CONECT      N      3 C4   C3   H10
CONECT      C3     3 C2   N    C11
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C    H12
CONECT      C      3 C1   C12  CL
CONECT      CL     1 C
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 O1
CONECT      H8     1 C9
CONECT      H9     1 C1
CONECT      H10    1 N
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    2J2             29
HETNAM     2J2 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxy
HETNAM   2 2J2 lic acid
FORMUL      2J2    C13 H12 Cl1 N1 O2

RESIDUE   2J8     66
CONECT      SE1    2 C05  C07
CONECT      SE2    2 C12  C14
CONECT      SE3    2 C19  C21
CONECT      C01    3 C02  C21  N22
CONECT      C02    3 C01  N03  O25
CONECT      N03    3 C02  C04 HN03
CONECT      C04    4 N03  C05  C28  H04
CONECT      C05    3 SE1  C04  N24
CONECT      C07    3 SE1  C08  H07
CONECT      C08    3 C07  C09  N24
CONECT      C09    3 C08  N10  O26
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C31  H11
CONECT      C12    3 SE2  C11  N23
CONECT      C14    3 SE2  C15  H14
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  N17  O27
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C34  H18
CONECT      C19    3 SE3  C18  N22
CONECT      C21    3 SE3  C01  H21
CONECT      N22    2 C01  C19
CONECT      N23    2 C12  C15
CONECT      N24    2 C05  C08
CONECT      O25    1 C02
CONECT      O26    1 C09
CONECT      O27    1 C16
CONECT      C28    4 C04  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    4 C11  C32  C33  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C18  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT     HN03    1 N03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    2J8             66
HETSYN     2J8 cyclic-tris-(S)-valineselenazole, QZ59-SSS
HETNAM     2J8 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena
HETNAM   2 2J8 -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,
HETNAM   3 2J8 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,
HETNAM   4 2J8 9,16-trione
FORMUL      2J8    C24 H30 N6 O3 Se3

RESIDUE   2J9     27
CONECT      CAG    4 CAH  CAN  H1   H2
CONECT      CAH    4 CAG  CAN  H3   H4
CONECT      CAN    4 CAG  CAH  NAO  H5
CONECT      NAO    3 CAN  CAI  CAL
CONECT      CAI    4 NAO  NAJ  H6   H7
CONECT      NAJ    3 CAI  SAP  H8
CONECT      SAP    4 NAJ  OAA  OAB  CAM
CONECT      OAA    1 SAP
CONECT      OAB    1 SAP
CONECT      CAM    3 SAP  CAL  CAF
CONECT      CAL    3 NAO  CAM  CAE
CONECT      CAE    3 CAL  CAD  H9
CONECT      CAD    3 CAE  CAK  H10
CONECT      CAK    3 CAD  FAC  CAF
CONECT      FAC    1 CAK
CONECT      CAF    3 CAM  CAK  H11
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 CAN
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 NAJ
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 CAF
END   
HET    2J9             27
HETNAM     2J9 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadi
HETNAM   2 2J9 azine 1,1-dioxide
FORMUL      2J9    C10 H11 F1 N2 O2 S1

RESIDUE   2JC     16
CONECT      N      3 CA   C3   H1
CONECT      CA     4 N    C    H3   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      C1     4 C3   H5   H6   H2
CONECT      C3     4 N    C1   H7   H8
CONECT      O1     2 C    H9
CONECT      H1     1 N
CONECT      H3     1 CA
CONECT      H4     1 CA
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 O1
CONECT      H2     1 C1
END   
HET    2JC             16
HETNAM     2JC N-ethylglycine
FORMUL      2JC    C4 H9 N1 O2

RESIDUE   2JH     23
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C1   H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      C1     3 CA   O    O1
CONECT      O      1 C1
CONECT      CG     4 CB   CD1  CD2  H8
CONECT      CD1    4 CG   CE   H9   H10
CONECT      CD2    4 CG   CE   H11  H12
CONECT      CE     4 CD1  CD2  H13  H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CD1
CONECT      H10    1 CD1
CONECT      H11    1 CD2
CONECT      H12    1 CD2
CONECT      H13    1 CE
CONECT      H14    1 CE
CONECT      O1     2 C1   H3
CONECT      H3     1 O1
END   
HET    2JH             23
HETNAM     2JH 3-cyclobutyl-L-alanine
FORMUL      2JH    C7 H13 N1 O2

RESIDUE   2JZ     64
CONECT      C4     3 C7   C3   H4
CONECT      C5     3 C8   C13  H5
CONECT      C6     3 C21  C3   H6
CONECT      C7     3 C4   C24  H7
CONECT      C8     3 C5   C18  H8
CONECT      C10    3 C20  C12  H10
CONECT      C13    3 C5   N29  H13
CONECT      C15    3 C20  C25  H15
CONECT      C17    4 C16  N33  H17 H17A
CONECT      C20    3 C10  C15  N35
CONECT      C21    3 C6   C24  C16
CONECT      C22    3 C11  C18  N29
CONECT      C24    3 C7   C21  F38
CONECT      C26    3 N30  N31  N33
CONECT      C28    3 N31  N32  N35
CONECT      C1     4 O36  H1   H1A  H1B
CONECT      C2     4 O37  H2   H2A  H2B
CONECT      C3     3 C4   C6   H3
CONECT      C9     3 C11  C19  H9
CONECT      C11    3 C22  C9   H11
CONECT      C12    3 C10  C23  H12
CONECT      C14    3 C18  C19  H14
CONECT      C16    4 C17  C21  H16 H16A
CONECT      C18    3 C8   C22  C14
CONECT      C19    3 C9   C14  N34
CONECT      C23    3 C12  C25  O36
CONECT      C25    3 C15  C23  O37
CONECT      C27    3 N30  N32  N34
CONECT      N29    2 C13  C22
CONECT      N30    2 C26  C27
CONECT      N31    2 C26  C28
CONECT      N32    2 C28  C27
CONECT      N33    3 C17  C26 HN33
CONECT      N34    3 C19  C27 HN34
CONECT      N35    3 C20  C28 HN35
CONECT      O36    2 C1   C23
CONECT      O37    2 C2   C25
CONECT      F38    1 C24
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN33    1 N33
CONECT     HN34    1 N34
CONECT     HN35    1 N35
END   
HET    2JZ             64
HETNAM     2JZ N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethy
HETNAM   2 2JZ l]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
FORMUL      2JZ    C28 H26 F1 N7 O2

RESIDUE   2K4     16
CONECT      C5     3 C2   C9   H5
CONECT      C2     3 C5   N6   C1
CONECT      N6     3 C2   N7   H6
CONECT      N7     2 N6   C3
CONECT      C3     3 N7   C1   H3
CONECT      C1     3 C2   C3   C4
CONECT      C4     3 C1   C8   H4
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C5   C8   O10
CONECT      O10    2 C9   H10
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    2K4             16
HETNAM     2K4 1H-INDAZOL-6-OL
FORMUL      2K4    C7 H6 N2 O1

RESIDUE   2KD     57
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  C04  H1
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 N01  C05  C10
CONECT      C07    3 C05  C08  H2
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H3
CONECT      C10    3 C06  C09  H4
CONECT      C11    3 C02  O14  N15
CONECT      C12    3 C04  O23  O24
CONECT      C13    3 C08  C25  C29
CONECT      O14    1 C11
CONECT      N15    3 C11  C16  H5
CONECT      C16    4 N15  C17  C19  H6
CONECT      C17    4 C16  C18  H7   H8
CONECT      C18    3 C17  C30  C34
CONECT      C19    3 C16  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  H9   H10  H11
CONECT      O23    1 C12
CONECT      O24    2 C12  H12
CONECT      C25    3 C13  C26  H13
CONECT      C26    3 C25  C27  CL
CONECT      C27    3 C26  C28  H14
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C13  C28  H16
CONECT      C30    3 C18  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  C33  O36
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C18  C33  H20
CONECT      CL     1 C26
CONECT      O36    2 C32  H21
CONECT      H1     1 C03
CONECT      H2     1 C07
CONECT      H3     1 C09
CONECT      H4     1 C10
CONECT      H5     1 N15
CONECT      H6     1 C16
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 O24
CONECT      H13    1 C25
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 O36
END   
HET    2KD             57
HETNAM     2KD 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-metho
HETNAM   2 2KD xy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic ac
HETNAM   3 2KD id
FORMUL      2KD    C27 H21 Cl1 N2 O6

RESIDUE   2KJ     33
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H13
CONECT      NH1    3 CZ   OH   H15
CONECT      OH     2 NH1  C2
CONECT      C2     4 OH   C1   H16  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH2
CONECT      H15    1 NH1
CONECT      H16    1 C2
CONECT      H17    1 C2
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
END   
HET    2KJ             33
HETNAM     2KJ N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
FORMUL      2KJ    C8 H18 N4 O3

RESIDUE   2KL     54
CONECT      O13    1 C12
CONECT      C12    3 O13  N14  C8
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C8     3 C12  S7   C9
CONECT      S7     2 C8   C6
CONECT      C9     3 C8   C5   H9
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 S7   C5   N3
CONECT      N3     2 C6   C2
CONECT      C2     3 N3   N11  N1
CONECT      N11    3 C2  H111 H112
CONECT      N1     2 C2   C4
CONECT      C4     3 C5   N1   C10
CONECT      C10    3 C4   C17  C21
CONECT      C17    3 C10  C18  H17
CONECT      C21    3 C10  CL1  C20
CONECT      CL1    1 C21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C17  C19  O24
CONECT      O24    2 C18  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C31
CONECT      C28    4 N27  C29 H281 H282
CONECT      C31    4 N27  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    2KL             54
HETNAM     2KL 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phen
HETNAM   2 2KL yl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
FORMUL      2KL    C21 H23 Cl2 N5 O2 S1

RESIDUE   2KT     13
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C3   O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    2KT             13
HETSYN     2KT 2-OXOBUTANOIC ACID
HETNAM     2KT 2-KETOBUTYRIC ACID
FORMUL      2KT    C4 H6 O3

RESIDUE   2KU     28
CONECT      C15    4 O12 H151 H152 H153
CONECT      C13    4 C12  O12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10 H111 H112
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N10    3 C11  C6   H10
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      O12    2 C15  C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H8     1 C8
END   
HET    2KU             28
HETNAM     2KU N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE
FORMUL      2KU    C9 H13 N5 O1

RESIDUE   2L8     73
CONECT      N1     3 C2   C6   C1'
CONECT      P1     4O5'1  OP3  OP1  OP2
CONECT      N11    3 C21  C61 C1'1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N3     3 C2   C4   H3
CONECT      N31    3 C21  C41 H1N3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C5     3 C4   C6   C7
CONECT      C51    3 C41  C61  C71
CONECT      C6     3 N1   C5   H6
CONECT      C61    3 N11  C51 H1C6
CONECT      C7     4 C5   H71  H73  H72
CONECT      C71    4 C51 H1C7 H1CA H1CB
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT     C1'1    4 N11 C2'1 O4'1 H11'
CONECT      C1A    4 C2A O3'1  H1A H1AA
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT     C2'1    4C1'1 C3'1 HC2' H12'
CONECT      C2A    3 C1A  C3A  N4A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     C3'1    4C2'1 O3'1 C4'1 H13'
CONECT     O3'1    2 C1A C3'1
CONECT      C3A    3 C2A  N6A  H3A
CONECT      C4'    4 C3'  O4'  C7A  H4'
CONECT      O4'    2 C1'  C4'
CONECT     C4'1    4C3'1 O4'1 C5'1 H14'
CONECT     O4'1    2C1'1 C4'1
CONECT      N4A    2 C2A  N5A
CONECT     C5'1    4C4'1 O5'1 HC5' H15'
CONECT     O5'1    2 P1  C5'1
CONECT      N5A    2 N4A  N6A
CONECT      N6A    3 C3A  N5A  C7A
CONECT      C7A    4 C4'  N6A H7AA H7AB
CONECT      OP3    2 P1  HOP3
CONECT      OP1    1 P1
CONECT      H3     1 N3
CONECT     H1N3    1 N31
CONECT      H6     1 C6
CONECT     H1C6    1 C61
CONECT     HC2'    1C2'1
CONECT      H2'    1 C2'
CONECT     HC5'    1C5'1
CONECT      H1'    1 C1'
CONECT     H11'    1C1'1
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H2'A    1 C2'
CONECT     H12'    1C2'1
CONECT      H3'    1 C3'
CONECT     H13'    1C3'1
CONECT      H3A    1 C3A
CONECT      H4'    1 C4'
CONECT     H14'    1C4'1
CONECT     H15'    1C5'1
CONECT      H71    1 C7
CONECT     H1C7    1 C71
CONECT      H73    1 C7
CONECT     H1CA    1 C71
CONECT      H72    1 C7
CONECT     H1CB    1 C71
CONECT     H7AA    1 C7A
CONECT     H7AB    1 C7A
CONECT      OP2    2 P1  HOP2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    2L8             73
HETNAM     2L8 [(2R,3S,5R)-3-[(1-{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,
HETNAM   2 2L8 4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2
HETNAM   3 2L8 -yl]methyl}-1H-1,2,3-triazol-4-yl)methoxy]-5-(5-methyl-
HETNAM   4 2L8 2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran
HETNAM   5 2L8 -2-yl]methyl dihydrogen phosphate 
FORMUL      2L8    C23 H30 N7 O12 P1

RESIDUE   2LA     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      N1     3 C2   C6  H1N1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C7   N11  H10 H10A
CONECT      N11    3 C10 HN11 HN1A
CONECT      OP1    1 P
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT     H1N1    1 N1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1'    1 C1'
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2LA             43
HETNAM     2LA 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D
HETNAM   2 2LA -erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]p
HETNAM   3 2LA yrimidin-4-one
FORMUL      2LA    C12 H18 N5 O7 P1

RESIDUE   2LD     29
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   C12
CONECT      C7     3 C10  C9   H3
CONECT      C8     3 C9   N14  H4
CONECT      C10    3 C7   C11  O16
CONECT      C13    4 C9   C12  H5   H6
CONECT      C1     3 C2   C3   H7
CONECT      C2     3 C4   C1   H8
CONECT      C3     3 C5   C1   H9
CONECT      C9     3 C7   C8   C13
CONECT      C11    3 C10  N14  O15
CONECT      C12    4 C6   C13  H11  H12
CONECT      N14    3 C8   C11  H10
CONECT      O15    1 C11
CONECT      O16    2 C10  H13
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C1
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 O16
CONECT      H10    1 N14
END   
HET    2LD             29
HETNAM     2LD 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one
FORMUL      2LD    C13 H13 N1 O2

RESIDUE   2LE     29
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   H18  H28
CONECT      C9     4 C8   H19  H29  H39
CONECT      H1     1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT      HO1    1 O1
CONECT      H3A    1 C3
END   
HET    2LE             29
HETNAM     2LE (2R,5S)-5-pentyltetrahydrofuran-2-ol
FORMUL      2LE    C9 H18 O2

RESIDUE   2LF     35
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H'2'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C8   C4'  O5'  H5'
CONECT      O5'    2 P    C5'
CONECT      HN1    1 N1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H'2'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    2LF             35
HETNAM     2LF (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hex
HETNAM   2 2LF ahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen
HETNAM   3 2LF  phosphate
FORMUL      2LF    C10 H12 N5 O7 P1

RESIDUE   2LG     48
CONECT      C4     4 C1   C9   H41  H42
CONECT      C6     4 C2   C9   H61  H62
CONECT      C7     3 C3   S5   N10
CONECT      C8     2 C3   N11
CONECT      C13    3 C15  C12  C16
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  C21  S20
CONECT      C21    3 C17  C18  H21
CONECT      C26    4 C28  N22 H261 H262
CONECT      C28    4 C26 H281 H282 H283
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   C1   S5
CONECT      C3     3 C7   C8   C1
CONECT      S5     2 C7   C2
CONECT      C9     4 C4   C6   H91  H92
CONECT      N10    3 C7   C12  H10
CONECT      N11    1 C8
CONECT      C12    3 C13  N10  O14
CONECT      O14    1 C12
CONECT      C16    3 C13  C18 CL19
CONECT      C18    3 C21  C16  H18
CONECT     CL19    1 C16
CONECT      S20    4 C17  N22  O23  O24
CONECT      N22    3 C26  S20  C25
CONECT      O23    1 S20
CONECT      O24    1 S20
CONECT      C25    4 N22  C27 H251 H252
CONECT      C27    4 C25 H271 H272 H273
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    2LG             48
HETNAM     2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHE
HETNAM   2 2LG N-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
FORMUL      2LG    C19 H20 Cl1 N3 O3 S2

RESIDUE   2LI     73
CONECT      C4     3 C5   C35  C3
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   N17  C1
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    4 C15  C11  C16  C14
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C20    4 C26  N21  C19  H20
CONECT      C22    3 N21  C23  O25
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C28    3 C29  C27  H28
CONECT      F34    1 C29
CONECT      C29    3 C28  F34  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  F33  C32
CONECT      F33    1 C31
CONECT      C32    3 C31  C27  H32
CONECT      C27    3 C26  C28  C32
CONECT      N21    3 C20  C22 HN21
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O25    1 C22
CONECT      C19    4 C20  O24  C18  H19
CONECT      O24    2 C19 HO24
CONECT      C18    4 C19  N17  H18 H18A
CONECT      N17    3 C6   C18 HN17
CONECT      C35    3 C4   N36  H35
CONECT      C3     3 C4   N37  C2
CONECT      N37    3 C3   N36 HN37
CONECT      N36    2 C35  N37
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C13  C12
CONECT      C12    3 C7   C11  H12
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT     HO24    1 O24
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN17    1 N17
CONECT      H35    1 C35
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN37    1 N37
END   
HET    2LI             73
HETNAM     2LI N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetr
HETNAM   2 2LI ahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-
HETNAM   3 2LI hydroxypropyl]acetamide
FORMUL      2LI    C29 H36 F2 N4 O2

RESIDUE   2LM     43
CONECT      C      3 O1   CA   O2
CONECT      N      2 CA   C4A
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    4 N    C4   H4A H4A1
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H4A1    1 C4A
CONECT      H2     1 O2
END   
HET    2LM             43
HETNAM     2LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 2LM ridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic aci
HETNAM   3 2LM d
FORMUL      2LM    C13 H19 N2 O7 P1 S1

RESIDUE   2LP     20
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C8   HC5
CONECT      O6     2 C2   HO6
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    2LP             20
HETNAM     2LP 2-ALLYLPHENOL
FORMUL      2LP    C9 H10 O1

RESIDUE   2LU     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    2LU             22
HETSYN     2LU LEUCINE - REDUCED CARBONYL
HETNAM     2LU 2-AMINO-4-METHYL-PENTANYL GROUP
FORMUL      2LU    C6 H15 N1

RESIDUE   2M3     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N3   N7
CONECT      C8     3 N7   C9   C10
CONECT      C11    4 C12  C15  C9   H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C15    4 C11  N14  H15 H15A
CONECT      C16    3 C17  N14  O18
CONECT      C17    4 C16  C19  C25  C26
CONECT      C19    3 C17  C24  N20
CONECT      C21    3 N20  C22  H21
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C19  C23  H24
CONECT      N3     2 C2   C6
CONECT      N7     3 C6   C8   HN7
CONECT      C9     3 C5   C8   C11
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C15  C16  C13
CONECT      O18    1 C16
CONECT      N20    2 C19  C21
CONECT      C22    3 C21  C23  H22
CONECT      C25    4 C17  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    2M3             48
HETNAM     2M3 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl
HETNAM   2 2M3 ]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
FORMUL      2M3    C21 H22 N4 O1

RESIDUE   2M4     45
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C12  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C4   H3
CONECT      O3     2 C3   H22
CONECT      C4     4 C3   O4   C11  H4
CONECT      O4     2 C4   C5
CONECT      C5     4 O4   O5   C10  H5
CONECT      O5     2 C5   C6
CONECT      C6     4 O5   C7   C8   H6
CONECT      O6     2 C7   HO6
CONECT      C7     4 C6   O6   H7   H7A
CONECT      O7     2 C8   HO7
CONECT      C8     4 C6   O7   C9   H8
CONECT      O8     2 C9   HO8
CONECT      C9     4 C8   O8   C10  H9
CONECT      O9     2 C10  HO9
CONECT      C10    4 C5   C9   O9   H10
CONECT      O10    2 C11 HO10
CONECT      C11    4 C4   O10  C12  H11
CONECT      O11    2 C12 HO11
CONECT      C12    4 C2   C11  O11  H12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H22    1 O3
END   
HET    2M4             45
HETNAM     2M4 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
FORMUL      2M4    C12 H22 O11

RESIDUE   2M5     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAN
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   CAI  H6
CONECT      O6     2 C6   HO6
CONECT      CAI    4 C6   HAI HAIA HAIB
CONECT      CAN    4 O1   HAN HANA HANB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
END   
HET    2M5             30
HETNAM     2M5 methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside
FORMUL      2M5    C8 H16 O6

RESIDUE   2M6     90
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBJ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   CBT  H6
CONECT      O6     2 C6   HO6
CONECT      CAL    4 CAM  CAQ  OBG  HAL
CONECT      CAM    4 CAL  CAN  OAS  HAM
CONECT      CAN    4 CAM  CAO  OAT  HAN
CONECT      CAO    4 CAN  OAP  OBS  HAO
CONECT      OAP    2 CAO  CAQ
CONECT      CAQ    4 CAL  OAP  CAR  HAQ
CONECT      CAR    4 CAQ  OBF  HAR HARA
CONECT      OAS    2 CAM  CAX
CONECT      OAT    2 CAN HOAT
CONECT      CAU    4 CAV  CAZ  OBB  HAU
CONECT      CAV    4 CAU  CAW  OBC  HAV
CONECT      CAW    4 CAV  CAX  OBE  HAW
CONECT      CAX    4 OAS  CAW  OAY  HAX
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 CAU  OAY  CBA  HAZ
CONECT      CBA    4 CAZ  OBD  HBA HBAA
CONECT      OBB    2 CAU HOBB
CONECT      OBC    2 CAV HOBC
CONECT      OBD    2 CBA HOBD
CONECT      OBE    2 CAW  CBK
CONECT      OBF    2 CAR HOBF
CONECT      OBG    2 CAL HOBG
CONECT      CBH    4 CBI  CBM  OBO  HBH
CONECT      CBI    4 CBH  CBJ  OBP  HBI
CONECT      CBJ    4 O1   CBI  CBK  HBJ
CONECT      CBK    4 OBE  CBJ  OBL  HBK
CONECT      OBL    2 CBK  CBM
CONECT      CBM    4 CBH  OBL  CBN  HBM
CONECT      CBN    4 CBM  OBQ  HBN HBNA
CONECT      OBO    2 CBH HOBO
CONECT      OBP    2 CBI HOBP
CONECT      OBQ    2 CBN HOBQ
CONECT      OBS    2 CAO  H44
CONECT      CBT    4 C6   HBT HBTA HBTB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HOAT    1 OAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HOBB    1 OBB
CONECT     HOBC    1 OBC
CONECT     HOBD    1 OBD
CONECT     HOBF    1 OBF
CONECT     HOBG    1 OBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HOBO    1 OBO
CONECT     HOBP    1 OBP
CONECT     HOBQ    1 OBQ
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT     HBTB    1 CBT
CONECT      H44    1 OBS
END   
HET    2M6             90
HETSYN     2M6 C-6''' methyl tetramannose
HETNAM     2M6 7-deoxy-L-glycero-alpha-D-manno-heptopyranosyl-(1->2)-a
HETNAM   2 2M6 lpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1-
HETNAM   3 2M6 >3)-alpha-D-mannopyranose
FORMUL      2M6    C25 H44 O21

RESIDUE   2M8     34
CONECT      C1     4 O3A  C2   O5   H1
CONECT      O3A    2 C1   C22
CONECT      C22    4 O3A  C23  C21  H22
CONECT      C23    4 C22  O13 H231 H232
CONECT      O13    2 C23  H13
CONECT      C21    3 C22  O1A  O1B
CONECT      O1A    1 C21
CONECT      O1B    2 C21  H1B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H13    1 O13
CONECT      H1B    1 O1B
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    2M8             34
HETNAM     2M8 2-O-ALPHA-MANNOSYL-D-GLYCERATE
FORMUL      2M8    C9 H16 O9

RESIDUE   2MA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   HN6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MA             40
HETNAM     2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      2MA    C11 H16 N5 O7 P1

RESIDUE   2MB     15
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C2'
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H3     1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    2MB             15
HETNAM     2MB 2-METHYL BUT-2-ENE
FORMUL      2MB    C5 H10

RESIDUE   2MC     93
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   C2M
CONECT      C3     3 C2   H11  H12
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H10    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    2MC             93
HETNAM     2MC METHACRYLYL-COENZYME A
FORMUL      2MC    C25 H40 N7 O17 P3 S1

RESIDUE   2MD     75
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O3B    2 PB   PA
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PB   C10
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C7
CONECT      C12    4 C11  S12  C13  H12
CONECT      S12    2 C12  HS2
CONECT      C13    4 C12  S13  C14  H13
CONECT      S13    2 C13  HS3
CONECT      C14    4 C13  N15  C7   H14
CONECT      N15    3 C14  C16  HNF
CONECT      C16    3 N15  C15  C20
CONECT      C15    3 C16  O14  N17
CONECT      O14    1 C15
CONECT      N17    3 C15  C17  HNH
CONECT      C17    3 N17  N16  N18
CONECT      N16    3 C17 HNG1 HNG2
CONECT      N18    2 C17  C20
CONECT      C20    3 C16  N18  N8
CONECT      N8     3 C20  C7   HN8
CONECT      C7     4 O11  C14  N8   H7
CONECT      PA     4 O3B  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO2B    1 O2B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S12
CONECT      H13    1 C13
CONECT      HS3    1 S13
CONECT      H14    1 C14
CONECT      HNF    1 N15
CONECT      HNH    1 N17
CONECT     HNG1    1 N16
CONECT     HNG2    1 N16
CONECT      HN8    1 N8
CONECT      H7     1 C7
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2MD             75
HETSYN     2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEO
HETSYN   2 2MD TIDE)
HETNAM     2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAP
HETNAM   2 2MD TO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,1
HETNAM   3 2MD 0-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER
FORMUL      2MD    C20 H28 N10 O13 P2 S2

RESIDUE   2ME     12
CONECT      CA'    4 CB' HA'1 HA'2 HA'3
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    2ME             12
HETNAM     2ME METHOXYETHANE
FORMUL      2ME    C3 H8 O1

RESIDUE   2MG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  HN2
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2MG             41
HETNAM     2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      2MG    C11 H16 N5 O8 P1

RESIDUE   2MH     23
CONECT      N1     3 C5  HN11 HN12
CONECT      C5     4 N1   C6   C4   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   C7   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C7     4 C6   C2   H71  H72
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    2MH             23
HETNAM     2MH cis-4-methylcyclohexanamine
FORMUL      2MH    C7 H15 N1

RESIDUE   2MI     19
CONECT      CAJ    4 CAG HAJ1 HAJ2 HAJ3
CONECT      CAG    3 CAJ  CAC  NAE
CONECT      CAC    3 CAG  CAA  HAC
CONECT      CAA    3 CAC  CAD  CAB
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  CAF  HAI
CONECT      CAF    3 CAI  CAB  HAF
CONECT      CAB    3 CAA  CAF  NAE
CONECT      NAE    3 CAG  CAB  HAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 NAE
END   
HET    2MI             19
HETNAM     2MI 2-METHYL-1H-INDOLE
FORMUL      2MI    C9 H9 N1

RESIDUE   2ML     25
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    2ML             25
HETNAM     2ML 2-METHYLLEUCINE
FORMUL      2ML    C7 H15 N1 O2

RESIDUE   2MM     26
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      SD     2 CE   CG
CONECT      CG     4 SD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   CN2  CN1
CONECT      CN2    4 N    HN2 HN2A HN2B
CONECT      CN1    4 N    HN1 HN1A HN1B
CONECT      OXT    2 C   HOXT
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN2    1 CN2
CONECT     HN2A    1 CN2
CONECT     HN2B    1 CN2
CONECT      HN1    1 CN1
CONECT     HN1A    1 CN1
CONECT     HN1B    1 CN1
CONECT     HOXT    1 OXT
END   
HET    2MM             26
HETNAM     2MM N,N-dimethyl-L-methionine
FORMUL      2MM    C7 H15 N1 O2 S1

RESIDUE   2MN     21
CONECT      OHD    2 CB6  HHD
CONECT      CB6    4 OHD  CB5  HB6  H6
CONECT      CB5    4 CB6  NC1  HB5  H5
CONECT      NC1    3 CB5  CC3  CC2
CONECT      CC3    3 NC1  CA5  NC4
CONECT      CA5    4 CC3 HA51 HA52 HA53
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC4  CC2  HC5
CONECT      CC2    3 NC1  CC5  NO
CONECT      NO     3 CC2  OB   OA
CONECT      OB     1 NO
CONECT      OA     1 NO
CONECT      HHD    1 OHD
CONECT      HB6    1 CB6
CONECT      H6     1 CB6
CONECT      HB5    1 CB5
CONECT      H5     1 CB5
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA53    1 CA5
CONECT      HC5    1 CC5
END   
HET    2MN             21
HETNAM     2MN 2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHANOL
FORMUL      2MN    C6 H9 N3 O3

RESIDUE   2MO      3
CONECT      MO     2 OT1  OT2
CONECT      OT1    1 MO
CONECT      OT2    1 MO
END   
HET    2MO              3
HETNAM     2MO MOLYBDENUM (IV)OXIDE
FORMUL      2MO    Mo1 O2

RESIDUE   2MP     19
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    2MP             19
HETNAM     2MP 3,4-DIMETHYLPHENOL
FORMUL      2MP    C8 H10 O1

RESIDUE   2MQ     35
CONECT      C2     3 O19  N3   C1
CONECT      O19    1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N20  N5
CONECT      N20    3 C4  HN20 HN2A
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C16  C9
CONECT      C16    4 C10  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      C9     3 C10  N11  C8
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  N14  N13
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      N13    2 C12  C8
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      HN3    1 N3
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN11    1 N11
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H7     1 C7
END   
HET    2MQ             35
HETNAM     2MQ 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H
HETNAM   2 2MQ -imidazo[4,5-g]quinazolin-8-one
FORMUL      2MQ    C12 H15 N7 O1

RESIDUE   2MR     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   CQ1
CONECT      CQ1    4 NH1 HQ11 HQ12 HQ13
CONECT      NH2    3 CZ   CQ2  HH2
CONECT      CQ2    4 NH2 HQ21 HQ22 HQ23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HQ11    1 CQ1
CONECT     HQ12    1 CQ1
CONECT     HQ13    1 CQ1
CONECT      HH2    1 NH2
CONECT     HQ21    1 CQ2
CONECT     HQ22    1 CQ2
CONECT     HQ23    1 CQ2
CONECT      HXT    1 OXT
END   
HET    2MR             32
HETNAM     2MR N3, N4-DIMETHYLARGININE
FORMUL      2MR    C8 H18 N4 O2

RESIDUE   2MT     21
CONECT      N      3 CA   CD1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      CD1    4 N    SG   CD2  CD3
CONECT      CD2    4 CD1 HD21 HD22 HD23
CONECT      CD3    4 CD1 HD31 HD32 HD33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HXT    1 OXT
END   
HET    2MT             21
HETSYN     2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT)THIAZOL
HETSYN   2 2MT IDINE
HETNAM     2MT (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      2MT    C6 H11 N1 O2 S1

RESIDUE   2MU     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      C6'    4 O2' H6'1 H6'2 H6'3
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    2MU             40
HETNAM     2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      2MU    C11 H17 N2 O9 P1

RESIDUE   2MV     79
CONECT      O26    2 C26 HO26
CONECT      C26    4 O26  C27  C28  C25
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      C25    4 C26  C23  H25 H25A
CONECT      C23    4 C25  C22  C24  H23
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C24    4 C23  O20  H24 H24A
CONECT      O20    2 C24  C20
CONECT      C20    4 C22  O20  C21  C17
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C13  C16  H17
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C11  C8   H9   H9A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    3 C5   C19  C1
CONECT      C19    3 C10  H19 H19A
CONECT      C1     4 C10  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   C29  H2
CONECT      C29    4 C2   H29 H29A H29B
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    2MV             79
HETNAM     2MV (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydrox
HETNAM   2 2MV y-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methy
HETNAM   3 2MV l-9,10-secoandrosta-5,7,10-triene-1,3-diol
FORMUL      2MV    C29 H46 O4

RESIDUE   2MX    137
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CCD  HN
CONECT      O      2 C    HO
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN4 HN4A
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      N10    3 C9   CAA  CCN
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      CAA    4 N10  HAA HAAA HAAB
CONECT      CAB    4 NCW  HAB HABA HABB
CONECT      NAD    3 CCG HNAD HNAA
CONECT      NAF    3 CCI HNAF HNAB
CONECT      OAH    1 CCA
CONECT      OAJ    2 CCC HOAJ
CONECT      OAK    1 CCD
CONECT      OAL    1 CCE
CONECT      OAN    1 CCC
CONECT      CAO    3 CAS  CCL  HAO
CONECT      CAP    3 CAT  CCL  HAP
CONECT      CAQ    3 CAU  CCM  HAQ
CONECT      CAR    3 CAV  CCM  HAR
CONECT      CAS    3 CAO  CCN  HAS
CONECT      CAT    3 CAP  CCN  HAT
CONECT      CAU    3 CAQ  CCO  HAU
CONECT      CAV    3 CAR  CCO  HAV
CONECT      CAX    3 NBO  CCK  HAX
CONECT      CAY    4 CAZ  CBA  HAY HAYA
CONECT      CAZ    4 CAY  CBB  HAZ HAZA
CONECT      CBA    4 CAY  CBC HBAA HBAB
CONECT      CBB    4 CAZ  CBD  HBB HBBA
CONECT      CBC    4 CBA  CBE  HBC HBCA
CONECT      CBD    4 CBB  CBF  HBD HBDA
CONECT      CBE    4 CBC  CBG  HBE HBEA
CONECT      CBF    4 CBD  NE2  HBF HBFA
CONECT      CBG    4 CBE  NBW  HBG  H61
CONECT      CBI    4 CBK  CCA  HBI HBIA
CONECT      CBK    4 CBI  CCU  HBK HBKA
CONECT      CBM    4 CCK  NCW  HBM HBMA
CONECT      NBO    2 CAX  CCQ
CONECT      NBQ    2 CCG  CCI
CONECT      NBS    2 CCG  CCQ
CONECT      NBU    2 CCK  CCS
CONECT      NBW    3 CBG  CCA  H62
CONECT      NBY    3 CCE  CCU HNBY
CONECT      CCA    3 OAH  CBI  NBW
CONECT      CCC    3 OAJ  OAN  CCU
CONECT      CCD    3 N    OAK  CCL
CONECT      CCE    3 OAL  NBY  CCM
CONECT      CCG    3 NAD  NBQ  NBS
CONECT      CCI    3 NAF  NBQ  CCS
CONECT      CCK    3 CAX  CBM  NBU
CONECT      CCL    3 CAO  CAP  CCD
CONECT      CCM    3 CAQ  CAR  CCE
CONECT      CCN    3 N10  CAS  CAT
CONECT      CCO    3 CAU  CAV  NCW
CONECT      CCQ    3 NBO  NBS  CCS
CONECT      CCS    3 NBU  CCI  CCQ
CONECT      CCU    4 CBK  NBY  CCC  HCU
CONECT      NCW    3 CAB  CBM  CCO
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CBF HNE2
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAF    1 NAF
CONECT     HNAB    1 NAF
CONECT     HOAJ    1 OAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT     HNBY    1 NBY
CONECT      HCU    1 CCU
CONECT     HNE2    1 NE2
CONECT      H61    1 CBG
CONECT      H62    1 NBW
END   
HET    2MX            137
HETNAM     2MX (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4
HETNAM   2 2MX -diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbo
HETNAM   3 2MX nyl]amino}-5-oxopentanoic acid) (non-preferred name)
FORMUL      2MX    C49 H62 N18 O8

RESIDUE   2MY     19
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO1    1 O1
END   
HET    2MY             19
HETNAM     2MY 2,6-dimethylphenol
FORMUL      2MY    C8 H10 O1

RESIDUE   2MZ     12
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C2   H61  H62  H63
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    2MZ             12
HETNAM     2MZ 2-METHYLIMIDAZOLE
FORMUL      2MZ    C4 H6 N2

RESIDUE   2N6     35
CONECT      C19    4 C17  H1   H2   H3
CONECT      C17    3 C19  C16  C5
CONECT      C16    3 C17  C15  H4
CONECT      C15    3 C16  C18  C14
CONECT      C18    4 C15  H5   H6   H7
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C14  C5   H9
CONECT      C5     3 C17  C13  C4
CONECT      C4     3 C5   C8   N1
CONECT      C8     3 C4   C9   C12
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   S6   N3
CONECT      S6     2 C2   C7
CONECT      C7     4 S6   H10  H11  H12
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N10
CONECT      N10    3 C9   C11  H13
CONECT      C11    3 N10  C12  H14
CONECT      C12    3 C8   C11  C20
CONECT      C20    2 C12  N21
CONECT      N21    1 C20
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 N10
CONECT      H14    1 C11
END   
HET    2N6             35
HETNAM     2N6 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,
HETNAM   2 2N6 3-d]pyrimidine-5-carbonitrile
FORMUL      2N6    C16 H14 N4 S1

RESIDUE   2NA     22
CONECT      C1     3 C2   C6   C30
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C30  H9
CONECT      C30    3 C1   C9   H30
CONECT      C31    4 C3   O31  H31 H31A
CONECT      O31    2 C31 HO31
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO31    1 O31
END   
HET    2NA             22
HETSYN     2NA Naphthalenemethanol
HETNAM     2NA naphthalen-2-ylmethanol
FORMUL      2NA    C11 H10 O1

RESIDUE   2NC    122
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C1   CA1  H4
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 CG21  HB1
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT     CG21    4 CB1 HG24 HG25 HG26
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      N2     3 C2   CA2  H5
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     4 CA2  N3  HC31 HC32
CONECT      CB2    4 CA2  CG   HB2  HB3
CONECT      CG     4 CB2  CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      N3     3 C3   CA3  H6
CONECT      CA3    4 N3   C4   CB3  HA3
CONECT      C4     3 CA3  O3   N4
CONECT      O3     1 C4
CONECT      CB3    4 CA3  CG3 HB21 HB31
CONECT      CG3    4 CB3  CD2 HG27 HG31
CONECT      CD2    4 CG3  CE1 HD21 HD31
CONECT      CE1    4 CD2 HE11 HE21 HE31
CONECT      N4     3 C4   CA4  H7
CONECT      CA4    4 N4   C5   CB4  HA4
CONECT      C5     3 CA4  O4   N5
CONECT      O4     1 C5
CONECT      CB4    4 CA4  CG4 HB22 HB32
CONECT      CG4    4 CB4  CD3 HG28 HG32
CONECT      CD3    3 CG4  OE1  NE2
CONECT      OE1    1 CD3
CONECT      NE2    3 CD3 HE22 HE23
CONECT      N5     3 C5   CA5  H8
CONECT      CA5    4 N5   C6   CB5  HA5
CONECT      C6     3 CA5  O5   N6
CONECT      O5     1 C6
CONECT      CB5    4 CA5  CG5 HB23 HB33
CONECT      CG5    4 CB5  CD4 HG29 HG33
CONECT      CD4    4 CG5  NE  HD22 HD32
CONECT      NE     3 CD4  CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N6     3 C6   HN1  HN2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H4     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      H5     1 N2
CONECT      HA2    1 CA2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HB2    1 CB2
CONECT      HB3    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H6     1 N3
CONECT      HA3    1 CA3
CONECT     HB21    1 CB3
CONECT     HB31    1 CB3
CONECT     HG27    1 CG3
CONECT     HG31    1 CG3
CONECT     HD21    1 CD2
CONECT     HD31    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE1
CONECT     HE31    1 CE1
CONECT      H7     1 N4
CONECT      HA4    1 CA4
CONECT     HB22    1 CB4
CONECT     HB32    1 CB4
CONECT     HG28    1 CG4
CONECT     HG32    1 CG4
CONECT     HE22    1 NE2
CONECT     HE23    1 NE2
CONECT      H8     1 N5
CONECT      HA5    1 CA5
CONECT     HB23    1 CB5
CONECT     HB33    1 CB5
CONECT     HG29    1 CG5
CONECT     HG33    1 CG5
CONECT     HD22    1 CD4
CONECT     HD32    1 CD4
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N6
CONECT      HN2    1 N6
END   
HET    2NC            122
HETSYN     2NC p2/NC
HETNAM     2NC N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl
HETNAM   2 2NC }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L
HETNAM   3 2NC -ornithinamide
FORMUL      2NC    C35 H68 N11 O8 1+

RESIDUE   2ND     30
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    2ND             30
HETNAM     2ND 2'-DEOXYINOSINE
FORMUL      2ND    C10 H12 N4 O4

RESIDUE   2NE     97
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  C04  C36
CONECT      C03    4 C02  H4   H5   H6
CONECT      C04    4 C02  O05  H7   H8
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    2 P06  H9
CONECT      O08    1 P06
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    2 P10  H10
CONECT      O12    1 P10
CONECT      O13    2 P10  C14
CONECT      C14    4 O13  C15  H11  H12
CONECT      C15    4 C14  O16  C20  H13
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  N26  H14
CONECT      C18    4 C17  O19  C20  H15
CONECT      O19    2 C18  H16
CONECT      C20    4 C15  C18  O21  H17
CONECT      O21    2 C20  P22
CONECT      P22    4 O21  O23  O24  O25
CONECT      O23    1 P22
CONECT      O24    2 P22  H18
CONECT      O25    2 P22  H19
CONECT      N26    3 C17  C27  C35
CONECT      C27    3 N26  N28  H20
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  C35
CONECT      C30    3 C29  N31  N32
CONECT      N31    3 C30  H21  H22
CONECT      N32    2 C30  C33
CONECT      C33    3 N32  N34  H23
CONECT      N34    2 C33  C35
CONECT      C35    3 N26  C29  N34
CONECT      C36    4 C02  O37  C38  H24
CONECT      O37    2 C36  H25
CONECT      C38    3 C36  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H26
CONECT      C41    4 N40  C42  H27  H28
CONECT      C42    4 C41  C43  H29  H30
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46  H31
CONECT      C46    4 N45  C47  H32  H33
CONECT      C47    4 C46  S48  H34  H35
CONECT      S48    2 C47  C49
CONECT      C49    3 S48  O50  C51
CONECT      O50    1 C49
CONECT      C51    3 C49  C52  C57
CONECT      C52    3 C51  O53  C54
CONECT      O53    2 C52  H36
CONECT      C54    3 C52  C55  H37
CONECT      C55    3 C54  C56  H38
CONECT      C56    3 C55  C57  H39
CONECT      C57    3 C51  C56  H40
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 O07
xxCONECT      H10    1 O11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
xxCONECT      H18    1 O24
xxCONECT      H19    1 O25
CONECT      H20    1 C27
CONECT      H21    1 N31
CONECT      H22    1 N31
CONECT      H23    1 C33
CONECT      H24    1 C36
CONECT      H25    1 O37
CONECT      H26    1 N40
CONECT      H27    1 C41
CONECT      H28    1 C41
CONECT      H29    1 C42
CONECT      H30    1 C42
CONECT      H31    1 N45
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 O53
CONECT      H37    1 C54
CONECT      H38    1 C55
CONECT      H39    1 C56
CONECT      H40    1 C57
END   
HET    2NE             97
HETNAM     2NE Salicylyl CoA
FORMUL      2NE    C28 H40 N7 O18 P3 S1

RESIDUE   2NF     70
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N HN7N HN7A
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1D
CONECT      C2D    4 C1D  F2D  C3D  H2D
CONECT      F2D    1 C2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H5B H5BA
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     HN7N    1 N7N
CONECT     HN7A    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT     HO2A    1 O2A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H8A    1 C8A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
END   
HET    2NF             70
HETSYN     2NF nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine di
HETSYN   2 2NF nucleotide
HETNAM     2NF [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxol
HETNAM   2 2NF an-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-
HETNAM   3 2NF carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan
HETNAM   4 2NF -2-yl]methyl phosphate
FORMUL      2NF    C21 H26 F1 N7 O13 P2

RESIDUE   2NH    110
CONECT      CD1    4 CG4 HD11 HD12 HD13
CONECT      CG4    4 CD1  CB4 HG41 HG42
CONECT      CB4    4 CG4  CG3  CA4  HB4
CONECT      CG3    4 CB4 HG31 HG32 HG33
CONECT      CA4    4 CB4  N3   C22  HA4
CONECT      N3     3 CA4  C19  HN3
CONECT      C19    3 N3   O20  CA3
CONECT      O20    1 C19
CONECT      CA3    4 C19  N2   CB3  HA3
CONECT      N2     3 CA3  C17  HN2
CONECT      C17    3 N2   O18  CA2
CONECT      O18    1 C17
CONECT      CA2    4 C17  CB2  N    HA2
CONECT      CB2    4 CA2  SG  HB21 HB22
CONECT      SG     2 CB2  C
CONECT      C      4 SG   C2   H1   H2A
CONECT      C2     3 C    C1   H2
CONECT      C1     3 C2   C4   C3
CONECT      C4     4 C1   H41  H42  H43
CONECT      C3     4 C1   C5   H31  H32
CONECT      C5     4 C3   C7   H51  H52
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C8   C9
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      N      3 CA2  C15  HN
CONECT      C15    3 N    CA   O16
CONECT      CA     4 C15  HA1 HA2A HA3A
CONECT      O16    1 C15
CONECT      CB3    4 CA3  CG1  CG2  HB3
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      C22    3 CA4  O23  N4
CONECT      O23    1 C22
CONECT      N4     3 C22  CA5  HN4
CONECT      CA5    4 N4   CB5  C24  HA5
CONECT      CB5    4 CA5  CG  HB51 HB52
CONECT      CG     4 CB5  SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C24    3 CA5  OT1  OT2
CONECT      OT1    1 C24
CONECT      OT2    2 C24  HT2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT      HB4    1 CB4
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA4    1 CA4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT     HA2A    1 CA
CONECT     HA3A    1 CA
CONECT      HB3    1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN4    1 N4
CONECT      HA5    1 CA5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HT2    1 OT2
END   
HET    2NH            110
HETNAM     2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN
HETNAM   2 2NH YL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
FORMUL      2NH    C36 H62 N4 O6 S2

RESIDUE   2NI     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    2 C10  N1
CONECT      N1     1 C13
CONECT      O1     2 C3   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  C17
CONECT      C16    4 N2  H161 H162 H163
CONECT      C17    3 N2   O2   N3
CONECT      O2     1 C17
CONECT      N3     3 C17  O3   HN3
CONECT      O3     2 N3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN3    1 N3
CONECT      HO3    1 O3
END   
HET    2NI             40
HETNAM     2NI N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROX
HETNAM   2 2NI Y-N-METHYLUREA
FORMUL      2NI    C17 H17 N3 O3

RESIDUE   2NO      3
CONECT      N      2 O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
END   
HET    2NO              3
HETNAM     2NO NITROGEN DIOXIDE
FORMUL      2NO    N1 O2

RESIDUE   2NP     26
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     4 C1   N2   C3   H21
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C8   C7
CONECT      C8     3 C6   H81  H82
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      H12    1 O12
CONECT      H21    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H72    1 O72
END   
HET    2NP             26
HETNAM     2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID
FORMUL      2NP    C8 H13 N1 O4

RESIDUE   2NQ     54
CONECT      N1     2 C21  C22
CONECT      N2     2 C8   C17
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C22  N4
CONECT      C3     3 C4   S1   C24
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C23  H3
CONECT      C6     3 C23  C24  H4
CONECT      C7     3 C18  C19  H5
CONECT      C8     3 N2   C15  C18
CONECT      C9     3 C15  C19  H6
CONECT      C10    3 N3   C15  C16
CONECT      C11    4 C12  N3   H7   H8
CONECT      C12    4 C11  O1   H9   H10
CONECT      C13    4 C14  N3   H11  H12
CONECT      O1     2 C12  C14
CONECT      C14    4 C13  O1   H13  H14
CONECT      N3     3 C10  C11  C13
CONECT      C15    3 C8   C9   C10
CONECT      C16    3 C10  C17  H15
CONECT      C17    3 N2   C16  H16
CONECT      C18    3 C7   C8   H17
CONECT      C19    3 C7   C9   C20
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 N1   C20  H18
CONECT      C22    3 N1   C2   CL1
CONECT      CL1    1 C22
CONECT      N4     3 C2   S1   H19
CONECT      S1     4 C3   N4   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C23    3 C5   C6   F1
CONECT      F1     1 C23
CONECT      C24    3 C3   C6   H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C21
CONECT      H19    1 N4
CONECT      H20    1 C24
END   
HET    2NQ             54
HETNAM     2NQ N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-
HETNAM   2 2NQ 3-yl}-4-fluorobenzenesulfonamide
FORMUL      2NQ    C24 H20 Cl1 F1 N4 O3 S1

RESIDUE   2NT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  HE'
CONECT      CF'    4 NE'  OG' HF'1 HF'2
CONECT      OG'    2 CF'  HG'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 NE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT      HG'    1 OG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    2NT             50
HETNAM     2NT 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-
HETNAM   2 2NT MONOPHOSPHATE
FORMUL      2NT    C13 H22 N3 O11 P1

RESIDUE   2O7     43
CONECT      C1     4 C9   C14  N2   C29
CONECT      C3     4 N2   C6   H31  H32
CONECT      C9     4 C1   C6   H91  H92
CONECT      C12    3 C13  O28  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C1   C13  C15
CONECT      C15    2 C14  N16
CONECT      C20    3 C21  C18 CL27
CONECT      C21    3 C20  C23  H21
CONECT      C24    3 C17  C23  H24
CONECT      O28    1 C12
CONECT      C32    3 C33  C29  C40
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      N2     3 C1   C3   C12
CONECT      C6     4 C3   C9   H61  H62
CONECT      N16    1 C15
CONECT      C17    3 C13  C24  C18
CONECT      C18    3 C20  C17  H18
CONECT      C23    3 C21  C24 CL26
CONECT     CL26    1 C23
CONECT     CL27    1 C20
CONECT      C29    4 C1   C32 H291 H292
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C32  C38  H40
CONECT      C42    2 C37  N43
CONECT      N43    1 C42
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H18    1 C18
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    2O7             43
HETSYN     2O7 (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2
HETSYN   2 2O7 ,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
HETNAM     2O7 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo
HETNAM   2 2O7 -2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carboni
HETNAM   3 2O7 trile
FORMUL      2O7    C22 H15 Cl2 N3 O1

RESIDUE   2OA     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    2OA             46
HETNAM     2OA 2'DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      2OA    C10 H16 N5 O12 P3

RESIDUE   2OB    125
CONECT      O2     1 C48
CONECT      C48    3 O2   O1   C47
CONECT      O1     2 C48  C3
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C5   C9   C19  C1
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C17  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    4 C13  C20  C16  H17
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C21    4 C20 H211 H212 H213
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     4 C9   C14  C7   H8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C5   C7   H6
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C2   C10  H11  H12
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32 H311 H312 H313
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    2OB            125
HETSYN     2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCT
HETSYN   2 2OB ADEC-9-ENOATE
HETNAM     2OB CHOLESTERYL OLEATE
FORMUL      2OB    C45 H78 O2

RESIDUE   2OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    2OF              7
HETNAM     2OF FERROUS ION, 2 WATERS COORDINATED
FORMUL      2OF    Fe1 H4 O2 2+

RESIDUE   2OG     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   O2'
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O2'    1 C2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    2OG             16
HETNAM     2OG 2-OXO-GLUTARIC ACID
FORMUL      2OG    C5 H6 O5

RESIDUE   2OH     33
CONECT      O2     2 C13  HO2
CONECT      C13    3 O2   C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C4   H11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C4   H15
CONECT      C4     3 C11  C15  C2
CONECT      C2     4 C4   C3   C5   C1
CONECT      C3     4 C2   H31  H32  H33
CONECT      C5     4 C2   H51  H52  H53
CONECT      C1     3 C2   C10  C6
CONECT      C10    3 C1   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   O1
CONECT      O1     2 C8   HO1
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
END   
HET    2OH             33
HETSYN     2OH 4,4'-ISOPROPYLIDENEDIPHENOL, BISPHENOL A
HETNAM     2OH 4,4'-PROPANE-2,2-DIYLDIPHENOL
FORMUL      2OH    C15 H16 O2

RESIDUE   2OM     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N1   C5   C7   H6
CONECT      P      4 O5'  OP2  OP3  OP1
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP1    1 P
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7  HO72
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO72    1 O72
END   
HET    2OM             39
HETNAM     2OM 5,6-dihydroorotidine 5'-monophosphate
FORMUL      2OM    C10 H15 N2 O11 P1

RESIDUE   2OP     12
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OHN    2 CA   HHN
CONECT      CA     4 C    CB   OHN  HA
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HHN    1 OHN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    2OP             12
HETNAM     2OP (2S)-2-HYDROXYPROPANOIC ACID
FORMUL      2OP    C3 H6 O3

RESIDUE   2OS     68
CONECT      C4     3 C7   O11  O7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C31 H121 H122
CONECT      C1     4 C2   O2   C17  H1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   C13  O5   H3
CONECT      C13    4 C3   O2   C18  O6
CONECT      O2     2 C1   C13
CONECT      O4     2 C2   HO4
CONECT      C17    4 C1   O1  H171 H172
CONECT      O1     2 C17  HO1
CONECT      C18    4 C13  O3  H181 H182
CONECT      O3     2 C18  HO3
CONECT      O5     2 C3   HO5
CONECT      C21    4 C24  O15  O6   H21
CONECT      C24    4 C21  C27  O9   H24
CONECT      C27    4 C24  C16  O11  H27
CONECT      C16    4 C27  C29  O13  H16
CONECT      C29    4 C16  O15  C32  H29
CONECT      O9     2 C24  HO9
CONECT      O11    2 C4   C27
CONECT      O13    2 C16  H13
CONECT      O15    2 C21  C29
CONECT      O6     2 C13  C21
CONECT      C32    4 C29  O17 H321 H322
CONECT      O17    2 C32  H17
CONECT      C31    4 C12 H311 H312 H313
CONECT      O7     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      HO9    1 O9
CONECT      H13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 O17
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    2OS             68
HETSYN     2OS 3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE
HETNAM     2OS 3-N-OCTANOYLSUCROSE
FORMUL      2OS    C20 H36 O12

RESIDUE   2OT     52
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  NE'
CONECT      NE'    3 OD'  CF'  CG'
CONECT      CF'    4 NE' HF'1 HF'2 HF'3
CONECT      CG'    4 NE' HG'1 HG'2 HG'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HF'3    1 CF'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HG'3    1 CG'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    2OT             52
HETNAM     2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOP
HETNAM   2 2OT HOSPHATE
FORMUL      2OT    C14 H24 N3 O10 P1

RESIDUE   2P0     33
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   CAP
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OAB    1 CAP
CONECT      OAC    2 PAS HOAC
CONECT      OAD    1 PAT
CONECT      OAF    2 PAS HOAF
CONECT      OAG    1 PAS
CONECT      OAH    2 PAT HOAH
CONECT      CAK    4 OAM  CAP  HAK HAKA
CONECT      OAM    2 CAK  PAT
CONECT      OAN    2 PAS  PAT
CONECT      CAP    3 N    OAB  CAK
CONECT      PAS    4 OAC  OAF  OAG  OAN
CONECT      PAT    4 OAD  OAH  OAM  OAN
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
xxCONECT     HOAC    1 OAC
xxCONECT     HOAF    1 OAF
xxCONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    2P0             33
HETSYN     2P0 diphosphoglycolylproline
HETNAM     2P0 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-
HETNAM   2 2P0 proline
FORMUL      2P0    C7 H13 N1 O10 P2

RESIDUE   2P2     69
CONECT      C23    4 C24  C21  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C31    3 C26  C20  H31
CONECT      C28    3 C27  C29  H28
CONECT      C20    3 C31  C29  H20
CONECT      C29    3 C28  C20  H29
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N20  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C16  H19 H19A H19B
CONECT      N20    3 C21  C12  C15
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    2P2             69
HETNAM     2P2 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxye
HETNAM   2 2P2 thyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenyl
HETNAM   3 2P2 butan-1-one
FORMUL      2P2    C25 H38 N2 O4

RESIDUE   2P4     52
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C16  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  C17
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    2P4             52
HETNAM     2P4 (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro
HETNAM   2 2P4 lidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide
FORMUL      2P4    C20 H26 N2 O4

RESIDUE   2P6     50
CONECT      C17    4 C18  C15  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C25    3 C20  C24  H25
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      C15    3 C17  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C10  C13
CONECT      C10    4 N14  C8   C11  H10
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N14  C12  H13 H13A
CONECT      C1     2 N2   C3
CONECT      N2     1 C1
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C8   C3   C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    2P6             50
HETNAM     2P6 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-car
HETNAM   2 2P6 bonitrile
FORMUL      2P6    C20 H25 N3 O2

RESIDUE   2P7     36
CONECT      C5     3 C6   C4   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   I1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   F24
CONECT      N8     3 C5   C9   H8
CONECT      C9     3 N8   C14  C10
CONECT      C14    3 C9   C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  F22
CONECT      C10    3 C9   C11  F23
CONECT      C15    3 C14  N17  O16
CONECT      N17    3 C15  C20  C18
CONECT      O16    1 C15
CONECT      C19    4 C20  O21  C18  H19
CONECT      C20    4 N17  C19 H201 H202
CONECT      O21    2 C19  H21
CONECT      I1     1 C2
CONECT      C18    4 N17  C19 H181 H182
CONECT      F24    1 C4
CONECT      F23    1 C10
CONECT      F22    1 C11
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 O21
END   
HET    2P7             36
HETNAM     2P7 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM
HETNAM   2 2P7 INO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
FORMUL      2P7    C16 H12 F3 I1 N2 O2

RESIDUE   2P8     53
CONECT      C17    3 O18  N19  N16
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C17  C12  C15
CONECT      C12    4 N16  C10  C13  H12
CONECT      C10    3 C12  O11  N9
CONECT      O11    1 C10
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N16  C14  H15 H15A
CONECT      C1     4 O2   C3   C5   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C1   C6   N9   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C10  C5   C8
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    2P8             53
HETNAM     2P8 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrro
HETNAM   2 2P8 lidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
FORMUL      2P8    C19 H27 N3 O4

RESIDUE   2PA     10
CONECT      N4     3 P2  HN41 HN42
CONECT      N5     3 P2  HN51 HN52
CONECT      O1     1 P2
CONECT      P2     4 N4   N5   O1   O3
CONECT      O3     2 P2  HO31
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
xxCONECT     HO31    1 O3
END   
HET    2PA             10
HETNAM     2PA DIAMIDOPHOSPHATE
FORMUL      2PA    H5 N2 O2 P1

RESIDUE   2PB     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O8   O12
CONECT      O8     1 C7
CONECT      O9     2 C5   P1
CONECT      P1     4 O9   O11  O13  HP1
CONECT      O11    1 P1
CONECT      O12    1 C7
CONECT      O13    1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HP1    1 P1
END   
HET    2PB             18
HETNAM     2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE
FORMUL      2PB    C7 H5 O5 P1 2-

RESIDUE   2PC     15
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   C3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     1 C6
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    2PC             15
HETNAM     2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE
FORMUL      2PC    C5 H7 N1 O2

RESIDUE   2PD     57
CONECT      O30    1 S33
CONECT      S33    4 O30  O29  C12  N26
CONECT      O29    1 S33
CONECT      C12    3 S33  C8   C10
CONECT      C8     3 C12  C11  H8
CONECT      C11    3 C8   O32  C7
CONECT      O32    2 C11  C20
CONECT      C20    4 O32  H20 H20A H20B
CONECT      C7     3 C11  C6   H7
CONECT      N26    3 S33  C16 HN26
CONECT      C16    3 N26  N24  C14
CONECT      N24    2 C16  C10
CONECT      C10    3 C12  N24  C6
CONECT      C6     3 C7   C10  H6
CONECT      C14    3 C16  C15  C17
CONECT      C15    3 C14  O31  C13
CONECT      O31    2 C15 HO31
CONECT      C17    3 C14  O28  N27
CONECT      O28    1 C17
CONECT      N27    3 C17  C22  N25
CONECT      C22    4 N27  C21  H22 H22A
CONECT      C21    4 C22  C23  H21 H21A
CONECT      C23    4 C21  C19  C18  H23
CONECT      C19    4 C23  H19 H19A H19B
CONECT      C18    4 C23  H18 H18A H18B
CONECT      N25    2 N27  C13
CONECT      C13    3 C15  N25  C9
CONECT      C9     3 C13  C4   C5
CONECT      C4     3 C9   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C5     3 C9   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H7     1 C7
CONECT     HN26    1 N26
CONECT      H6     1 C6
CONECT     HO31    1 O31
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    2PD             57
HETSYN     2PD 5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiaz
HETSYN   2 2PD in-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
HETNAM     2PD 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadi
HETNAM   2 2PD azin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-on
HETNAM   3 2PD e
FORMUL      2PD    C23 H24 N4 O5 S1

RESIDUE   2PE     66
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  HO2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HO2    1 O28
END   
HET    2PE             66
HETNAM     2PE NONAETHYLENE GLYCOL
FORMUL      2PE    C18 H38 O10

RESIDUE   2PF    106
CONECT      C1'    4 C2'  O4'  NAI  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAA
CONECT      CAA    3 FAA  CAB  CAC
CONECT      FAA    1 CAA
CONECT      PAA    4 O5'  OAB  OAC  OAW
CONECT      CAB    3 CAA  CAD  CBZ
CONECT      FAB    1 CAD
CONECT      OAB    2 PAA HOAB
CONECT      CAC    3 CAA  FAC  CAE
CONECT      FAC    1 CAC
CONECT      OAC    1 PAA
CONECT      CAD    3 CAB  FAB  CAF
CONECT      FAD    1 CAF
CONECT      CAE    3 CAC  FAE  CAF
CONECT      FAE    1 CAE
CONECT      CAF    3 CAD  FAD  CAE
CONECT      NAI    3 C1'  CAJ  CAR
CONECT      CAJ    3 NAI  NAK  CAP
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  NAM  HAL
CONECT      NAM    2 CAL  CAN
CONECT      CAN    3 NAM  NAO  CAP
CONECT      NAO    3 CAN HNAO HNAA
CONECT      CAP    3 CAJ  CAN  NAQ
CONECT      NAQ    2 CAP  CAR
CONECT      CAR    3 NAI  NAQ  HAR
CONECT      OAW    2 PAA  PAX
CONECT      PAX    4 OAW  OAY  OAZ  OBA
CONECT      OAY    1 PAX
CONECT      OAZ    2 PAX HOAZ
CONECT      OBA    2 PAX  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  OBD  CBE  HBC
CONECT      OBD    2 CBC HOBD
CONECT      CBE    4 CBC  OBF  CBG  HBE
CONECT      OBF    2 CBE HOBF
CONECT      CBG    4 CBE  OBH  CBI  HBG
CONECT      OBH    2 CBG HOBH
CONECT      CBI    4 CBG  NBJ  HBI HBIA
CONECT      NBJ    3 CBI  CBK  CBT
CONECT      CBK    3 NBJ  NBL  CBR
CONECT      NBL    2 CBK  CBM
CONECT      CBM    3 NBL  OBN  NBO
CONECT      OBN    1 CBM
CONECT      NBO    3 CBM  CBP HNBO
CONECT      CBP    3 NBO  OBQ  CBR
CONECT      OBQ    1 CBP
CONECT      CBR    4 CBK  CBP  NBS  CBZ
CONECT      NBS    3 CBR  CBU  CCB
CONECT      CBT    3 NBJ  CBU  CBV
CONECT      CBU    3 NBS  CBT  CBW
CONECT      CBV    3 CBT  CCE  HBV
CONECT      CBW    3 CBU  CBX  HBW
CONECT      CBX    3 CBW  CBY  CCE
CONECT      CBY    4 CBX  HBY HBYA HBYB
CONECT      CBZ    4 CAB  CBR  CCA  HBZ
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 NBS  CCA  OCC  HCB
CONECT      OCC    2 CCB HOCC
CONECT      CCD    4 CCE  HCD HCDA HCDB
CONECT      CCE    3 CBV  CBX  CCD
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAB    1 OAB
CONECT      HAL    1 CAL
CONECT     HNAO    1 NAO
CONECT     HNAA    1 NAO
CONECT      HAR    1 CAR
xxCONECT     HOAZ    1 OAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HOBD    1 OBD
CONECT      HBE    1 CBE
CONECT     HOBF    1 OBF
CONECT      HBG    1 CBG
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HNBO    1 NBO
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT     HBYB    1 CBY
CONECT      HBZ    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HOCC    1 OCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT     HCDB    1 CCD
END   
HET    2PF            106
HETNAM     2PF [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 2PF etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 2PF 5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pe
HETNAM   4 2PF ntafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[
HETNAM   5 2PF 2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
FORMUL      2PF    C36 H38 F5 N9 O16 P2

RESIDUE   2PG     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C3   H3
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      H3     1 O3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PG             18
HETNAM     2PG 2-PHOSPHOGLYCERIC ACID
FORMUL      2PG    C3 H7 O7 P1

RESIDUE   2PH     33
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C10  HN4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  P1
CONECT      P1     4 O4   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    2PH             33
HETNAM     2PH [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
FORMUL      2PH    C7 H11 N5 O8 P2

RESIDUE   2PI     19
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    2PI             19
HETNAM     2PI 2-AMINO-PENTANOIC ACID
FORMUL      2PI    C5 H11 N1 O2

RESIDUE   2PL     14
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   O1P  H21  H22
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H12    1 O12
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    2PL             14
HETNAM     2PL PHOSPHOGLYCOLIC ACID
FORMUL      2PL    C2 H5 O6 P1

RESIDUE   2PM     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   O1   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C7   C14
CONECT      C14    4 O1   C15 H141 H142
CONECT      C15    4 C14  N1  H151 H152
CONECT      N1     3 C15  C16  C17
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    2PM             40
HETSYN     2PM DIPHENHYDRAMINE, ANTISTOMINUM, BENZHYDRAMINE
HETNAM     2PM N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
FORMUL      2PM    C17 H21 N1 O1

RESIDUE   2PN     14
CONECT      P1     4 O1   O2   O3   N1
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      N1     3 P1   P2   HN1
CONECT      P2     4 N1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HN1    1 N1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    2PN             14
HETNAM     2PN IMIDODIPHOSPHORIC ACID
FORMUL      2PN    H5 N1 O6 P2

RESIDUE   2PO      5
CONECT      P      4 O1P  O2P  O3P  HP
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      HP     1 P
END   
HET    2PO              5
HETNAM     2PO PHOSPHONATE
FORMUL      2PO    H1 O3 P1 2-

RESIDUE   2PP     26
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO2    1 O2
END   
HET    2PP             26
HETNAM     2PP 2-PROPYL-PENTANOIC ACID
FORMUL      2PP    C8 H16 O2

RESIDUE   2PQ     85
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAB  CAF  CAJ
CONECT      CAJ    3 CAA  CAK  CAI
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAL  CAH  CBP
CONECT      CBP    3 CAG  OBQ  CAP
CONECT      OBQ    1 CBP
CONECT      CAP    3 CBP  CAO  CAQ
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CBM  CAM
CONECT      CBM    4 CAN  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  HBO HBOA HBOB
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAM  HAR
CONECT      CAM    3 CAN  CAR  OBL
CONECT      OBL    2 CAM  CBK
CONECT      CBK    4 OBL  CBJ  HBK HBKA
CONECT      CBJ    4 CBK  CBI  HBJ HBJA
CONECT      CBI    4 CBJ  NAX  HBI HBIA
CONECT      NAX    3 CBI  CAY  CAW
CONECT      CAY    4 NAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CAV  HBA HBAA
CONECT      CAV    3 CBA  CAW  CAU
CONECT      CAW    3 NAX  CAV  CBH
CONECT      CBH    3 CAW  CAT  HBH
CONECT      CAT    3 CBH  CAS  HAT
CONECT      CAS    3 CAT  CAU  HAS
CONECT      CAU    3 CAV  CAS  OBE
CONECT      OBE    2 CAU  CBD
CONECT      CBD    4 OBE  CBF  CBG  CBB
CONECT      CBF    4 CBD  HBF HBFA HBFB
CONECT      CBG    4 CBD  HBG HBGA HBGB
CONECT      CBB    3 CBD  OBR  OBC
CONECT      OBR    1 CBB
CONECT      OBC    2 CBB HOBC
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT     HBOB    1 CBO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBH    1 CBH
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBGB    1 CBG
CONECT     HOBC    1 OBC
END   
HET    2PQ             85
HETNAM     2PQ 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]pro
HETNAM   2 2PQ pyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropa
HETNAM   3 2PQ noic acid
FORMUL      2PQ    C38 H41 N1 O5

RESIDUE   2PR     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    2PR             36
HETSYN     2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE
HETNAM     2PR 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSP
HETNAM   2 2PR HATE
FORMUL      2PR    C10 H14 N5 O6 P1

RESIDUE   2PS     43
CONECT      C1     4 C9   C2   H11  H12
CONECT      C9     4 C1   C32  N10  H91
CONECT      C32    4 C9   C33 H321 H322
CONECT      C33    4 C32  S34 H331 H332
CONECT      S34    4 C33  O37  O36  O35
CONECT      O37    1 S34
CONECT      O36    1 S34
CONECT      O35    2 S34  C36
CONECT      N10    3 C9   H10  H2
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C36    3 O35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H91    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H10    1 N10
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT      H2     1 N10
END   
HET    2PS             43
HETNAM     2PS phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
FORMUL      2PS    C17 H21 N1 O3 S1

RESIDUE   2PT     58
CONECT      S      2 C7   PT
CONECT      N6     3 C7   C8   C23
CONECT      N7     3 C7   C24  H7N
CONECT      N8     3 C9   C10  H8
CONECT      N9     3 C16  C17  H9
CONECT      C7     4 S    N6   N7   H7
CONECT      C8     4 N6   C9   H81  H82
CONECT      C9     4 N8   C8   H91  H92
CONECT      C10    3 N8   C11  C22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N9   C11  C15
CONECT      C17    3 N9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C10  C17  C21
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7  H241 H242 H243
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   N5   H61  H62
CONECT      N5     4 C6   PT  HN51 HN52
CONECT      PT     3 S    N5   N4
CONECT      N4     4 C5   PT   H41  H42
CONECT      H7N    1 N7
CONECT      H8     1 N8
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN51    1 N5
CONECT      H41    1 N4
CONECT     HN52    1 N5
CONECT      H42    1 N4
END   
HET    2PT             58
HETNAM     2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLA
HETNAM   2 2PT TINUM(II)-ETHANE-1,2-DIAMINE
FORMUL      2PT    C20 H30 N6 Pt1 S1 3+

RESIDUE   2PU     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H2
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   N10
CONECT      N5     3 C2   C7   C11
CONECT      C6     4 C2   C12  H61  H62
CONECT      C7     3 C3   N5   O13
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 C4   C15  H10
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      O13    1 C7
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  N16  O17
CONECT      N16    3 C15  C18  H16
CONECT      O17    1 C15
CONECT      C18    3 N16  C19  N20
CONECT      C19    3 C18  C21  H19
CONECT      N20    2 C18  N22
CONECT      C21    3 C19  N22  C23
CONECT      N22    3 N20  C21  H22
CONECT      C23    4 C21  C24  N25  H23
CONECT      C24    4 C23  C26 H241 H242
CONECT      N25    3 C23  C27  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 N25  C26 H271 H272
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    2PU             49
HETSYN     2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRRO
HETSYN   2 2PU LIDIN-2-YL)PYRAZOL-3-YL)UREA
HETNAM     2PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-
HETNAM   2 2PU 9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA
FORMUL      2PU    C19 H22 N6 O2

RESIDUE   2PY     50
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C3   H8
CONECT      C10    3 C15  C11  H10
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C23 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   HN5
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C13  C11  N2   H12
CONECT      C14    3 C13  C15  H14
CONECT      N2     2 C12  C16
CONECT      C16    3 C17  N2   H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      O1     2 C22  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    2PY             50
HETNAM     2PY (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-
HETNAM   2 2PY 7AH-INDOL-3-YL]PROPAN-2-AMINE
FORMUL      2PY    C23 H21 N5 O1

RESIDUE   2RA     15
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   HG1  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HXT    1 OXT
END   
HET    2RA             15
HETNAM     2RA 3-amino-D-alanine
FORMUL      2RA    C3 H8 N2 O2

RESIDUE   2RB     35
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      OAO    2 CAA  CAR
CONECT      CAR    3 OAO  CAI  CAH
CONECT      CAI    3 CAR  CAK  HAI
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAH    3 CAR  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAK  CAJ  CAP
CONECT      CAP    3 CAV  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAS  HAG
CONECT      CAS    3 CAG  CAL  CAU
CONECT      CAL    3 CAS  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAT
CONECT     BRAE    1 CAQ
CONECT      CAT    3 CAQ  OAC  CAW
CONECT      OAC    2 CAT HOAC
CONECT      CAW    3 CAT BRAF  CAU
CONECT     BRAF    1 CAW
CONECT      CAU    3 CAS  CAW  OAD
CONECT      OAD    2 CAU HOAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
END   
HET    2RB             35
HETNAM     2RB N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-
HETNAM   2 2RB 4-methoxybenzohydrazide
FORMUL      2RB    C15 H12 Br2 N2 O4

RESIDUE   2RD     48
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  SAR HAN1 HAN2
CONECT      SAR    2 CAN  CAU
CONECT      CAU    3 SAR  NAQ  CAT
CONECT      NAQ    3 CAU  NAO HNAQ
CONECT      NAO    2 NAQ  NAP
CONECT      NAP    2 NAO  CAT
CONECT      CAT    3 CAU  NAP  CAS
CONECT      CAS    3 CAT  OAC  OAB
CONECT      OAC    1 CAS
CONECT      OAB    2 CAS HOAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HNAQ    1 NAQ
CONECT     HOAB    1 OAB
END   
HET    2RD             48
HETSYN     2RD 4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
HETNAM     2RD 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid
FORMUL      2RD    C15 H27 N3 O2 S1

RESIDUE   2RG     60
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      CAB    4 CAA  CAD  CAE  HAB
CONECT      OAC    1 CAA
CONECT      CAD    4 CAB  CAH  NAJ  HAD
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAH    4 CAD  CAI  CAS  HAH
CONECT      CAI    4 CAH  SAK  CAL  HAI
CONECT      NAJ    2 CAD  CAL
CONECT      SAK    2 CG   CAI
CONECT      CAL    3 CAI  NAJ  CAM
CONECT      CAM    3 CAL  OAT  OAU
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      OAT    2 CAM HOAT
CONECT      OAU    1 CAM
CONECT      NAX    3 C    CAY HNAX
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  CBE
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT      CBE    3 CBA  OBF  OBG
CONECT      OBF    1 CBE
CONECT      OBG    2 CBE HOBG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HOAT    1 OAT
CONECT     HNAX    1 NAX
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HOBG    1 OBG
END   
HET    2RG             60
HETSYN     2RG ERTAPENEM, bound form POST-ISOMERIZED
HETNAM     2RG (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]py
HETNAM   2 2RG rrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypr
HETNAM   3 2RG opyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      2RG    C22 H27 N3 O7 S1

RESIDUE   2RH     21
CONECT      C1     4 C2   C3   O3   H1
CONECT      O1     1 C3
CONECT      C2     4 C1   C4   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     3 C1   O1   O2
CONECT      O3     2 C1   HO3
CONECT      C4     4 C2   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    2RH             21
HETSYN     2RH (R)-2-hydroxyisocaproate
HETNAM     2RH (2R)-2-hydroxy-4-methylpentanoic acid
FORMUL      2RH    C6 H12 O3

RESIDUE   2RL     57
CONECT      C1     3 C2   C6   O34
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O33
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O25
CONECT      C15    3 C14  C16  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O25    2 C14  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C15  C27  C35
CONECT      O33    2 C6   C49
CONECT      O34    2 C1   C53
CONECT      C35    3 N28  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 HN37
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42 CL48
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT     CL48    1 C41
CONECT      C49    4 O33  H49 H49A H49B
CONECT      C53    4 O34  H53 H53A H53B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN37    1 N37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
END   
HET    2RL             57
HETNAM     2RL N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-
HETNAM   2 2RL 2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
FORMUL      2RL    C26 H22 Cl1 N3 O5

RESIDUE   2RO     43
CONECT      OAD    1 CAP
CONECT      CAP    3 OAD  OAG  CAS
CONECT      OAG    2 CAP  H1
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H2
CONECT      CAU    3 NAN  OAE  NAO
CONECT      OAE    1 CAU
CONECT      NAO    3 CAU  CAV  H3
CONECT      CAV    3 NAO  OAF  CAT
CONECT      OAF    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAQ  H6   H7
CONECT      CAQ    3 CAL  CAH  CAI
CONECT      CAH    3 CAQ  CAJ  H8
CONECT      CAJ    3 CAH  CAR  H9
CONECT      CAR    3 CAJ  CAW  CAK
CONECT      CAW    4 CAR  CAB  CAC  CAA
CONECT      CAB    4 CAW  H10  H11  H12
CONECT      CAC    4 CAW  H13  H14  H15
CONECT      CAA    4 CAW  H16  H17  H18
CONECT      CAK    3 CAR  CAI  H19
CONECT      CAI    3 CAQ  CAK  H20
CONECT      H1     1 OAG
CONECT      H2     1 NAN
CONECT      H3     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAB
CONECT      H11    1 CAB
CONECT      H12    1 CAB
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAC
CONECT      H16    1 CAA
CONECT      H17    1 CAA
CONECT      H18    1 CAA
CONECT      H19    1 CAK
CONECT      H20    1 CAI
END   
HET    2RO             43
HETNAM     2RO 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra
HETNAM   2 2RO hydropyrimidine-4-carboxylic acid
FORMUL      2RO    C17 H20 N2 O4

RESIDUE   2S2     34
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAB  CAR
CONECT      OAB    1 CAN
CONECT      CAR    4 CAN  CAL  CAO  HAR
CONECT      CAL    4 CAR  CAK  HAL HALA
CONECT      CAK    4 CAL  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  HAI HAIA HAIB
CONECT      CAO    3 CAR  CAQ  CAH
CONECT      CAQ    3 CAO  CAG  CAP
CONECT      CAG    3 CAQ  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAP    3 CAQ  CAF  NM
CONECT      NM     3 CAP  CAH  HNM
CONECT      CAH    3 CAO  NM   HAH
CONECT     HOAC    1 OAC
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HNM    1 NM
END   
HET    2S2             34
HETNAM     2S2 (2S)-2-(1H-indol-3-yl)hexanoic acid
FORMUL      2S2    C14 H17 N1 O2

RESIDUE   2S3     31
CONECT      OAC    2 CAM  H15
CONECT      CAM    3 OAC  OAB  CAQ
CONECT      OAB    1 CAM
CONECT      CAQ    4 CAM  CAK  CAN  HAQ
CONECT      CAK    4 CAQ  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  HAI HAIA HAIB
CONECT      CAN    3 CAQ  CAP  CAH
CONECT      CAP    3 CAN  CAG  CAO
CONECT      CAG    3 CAP  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAO    3 CAP  CAF  NL
CONECT      NL     3 CAO  CAH  HNL
CONECT      CAH    3 CAN  NL   HAH
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HNL    1 NL
CONECT      HAH    1 CAH
CONECT      H15    1 OAC
END   
HET    2S3             31
HETNAM     2S3 (2S)-2-(1H-indol-3-yl)pentanoic acid
FORMUL      2S3    C13 H15 N1 O2

RESIDUE   2S8     57
CONECT      OAD    2 CAU HOAD
CONECT      CAU    3 OAD  OAF  CAZ
CONECT      OAF    1 CAU
CONECT      CAZ    4 CAU  CAW  CAQ  HAZ
CONECT      CAW    3 CAZ  CAK  CAY
CONECT      CAK    3 CAW  NAS  HAK
CONECT      NAS    3 CAK  CAX HNAS
CONECT      CAX    3 NAS  CAI  CAY
CONECT      CAI    3 CAX  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAH  CAY  HAJ
CONECT      CAY    3 CAW  CAX  CAJ
CONECT      CAQ    4 CAZ  CAO  HAQ HAQA
CONECT      CAO    4 CAQ  CAM  HAO HAOA
CONECT      CAM    4 CAO  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAN    4 CAL  CAP  HAN HANA
CONECT      CAP    4 CAN  NAR  HAP HAPA
CONECT      NAR    3 CAP  CAV HNAR
CONECT      CAV    3 NAR  OAE  OAT
CONECT      OAE    1 CAV
CONECT      OAT    2 CAV  CBA
CONECT      CBA    4 OAT  CAC  CAB  CAA
CONECT      CAC    4 CBA  HAC HACA HACB
CONECT      CAB    4 CBA  HAB HABA HABB
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT     HOAD    1 OAD
CONECT      HAZ    1 CAZ
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAS    1 NAS
END   
HET    2S8             57
HETNAM     2S8 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)oc
HETNAM   2 2S8 tanoic acid
FORMUL      2S8    C21 H30 N2 O4

RESIDUE   2SA     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   HO1
CONECT      O2A    2 PA   H2A
CONECT      O3A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  HC1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C61  HN6
CONECT      C61    4 N6   C62  C63  H61
CONECT      C62    3 C61  O65  O66
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    3 C63  O67  O68
CONECT      O65    1 C62
CONECT      O66    2 C62  H66
CONECT      O67    2 C64  H67
CONECT      O68    1 C64
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  HC3
CONECT      O3'    2 C3'  HO3
xxCONECT      HO1    1 O1A
xxCONECT      H2A    1 O2A
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      HC4    1 C4'
CONECT      HC1    1 C1'
CONECT      HC2    1 C2
CONECT      HN6    1 N6
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H66    1 O66
CONECT      H67    1 O67
CONECT      HC8    1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
END   
HET    2SA             49
HETSYN     2SA ADENYLOSUCCINIC ACID
HETNAM     2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FUR
HETNAM   2 2SA AN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID
FORMUL      2SA    C14 H18 N5 O11 P1

RESIDUE   2SB     35
CONECT      C1     3 C2   C6   C10
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C3
CONECT      BR1    1 C12
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     3 C3   N3   HN2
CONECT      O2     2 C13  HO2
CONECT      C3     3 O1   C2   N2
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C11  C15
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C5   C12  H11
CONECT      C12    3 BR1  C11  C13
CONECT      C13    3 O2   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C5   C14  H15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    2SB             35
HETNAM     2SB (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid
HETNAM   2 2SB ene]-2-phenylethanehydrazide
FORMUL      2SB    C15 H14 Br1 N3 O2

RESIDUE   2SC     42
CONECT      C01    3 C02  C05  C24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT      C24    4 C01  O25 H241 H242
CONECT      O25    2 C24 HO25
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO25    1 O25
END   
HET    2SC             42
HETNAM     2SC (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyr
HETNAM   2 2SC imidin-3-yl)methanol
FORMUL      2SC    C19 H17 N5 O1

RESIDUE   2SD     49
CONECT      O8     2 C8   HO8
CONECT      C8     4 O8   C9   C7   H8
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  O12  H12 H12A
CONECT      O12    2 C12 HO12
CONECT      O11    2 C11  C7
CONECT      C7     4 C8   O11  O4   H7
CONECT      O4     2 C7   C4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   SAI  O5   H1
CONECT      SAI    4 C1   OAM  OAE  NAJ
CONECT      OAM    1 SAI
CONECT      OAE    1 SAI
CONECT      NAJ    3 SAI HNAJ HNAA
CONECT      O5     2 C1   C5
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      HO8    1 O8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO12    1 O12
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    2SD             49
HETSYN     2SD alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyrano
HETSYN   2 2SD sylsulfonamide
HETNAM     2SD (2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R
HETNAM   2 2SD ,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-
HETNAM   3 2SD yl]oxy-oxane-2-sulfonamide
FORMUL      2SD    C12 H23 N1 O12 S1

RESIDUE   2SI     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1  H1O1
CONECT      O2     2 C2   S
CONECT      O3     2 C3  H3O1
CONECT      O5     2 C1   C5
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      O4     2 C4  H4O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H1O1    1 O1
CONECT     H3O1    1 O3
CONECT     HO61    1 O61
CONECT     HOS3    1 O3S
CONECT     H4O1    1 O4
END   
HET    2SI             27
HETNAM     2SI 2-O-SULFO-A-L-IDURONIC ACID
FORMUL      2SI    C6 H10 O10 S1

RESIDUE   2SK     37
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5   C8   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   S6   H1
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   H71  H72  H73
CONECT      C8     4 N5   C9   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    2SK             37
HETNAM     2SK (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPEN
HETNAM   2 2SK TANE-1,2,3-TRIOL
FORMUL      2SK    C13 H19 N1 O3 S1

RESIDUE   2SM     38
CONECT      C24    4 O23  H24 H24A H24B
CONECT      O23    2 C24  C22
CONECT      C22    3 O23  O25  C4
CONECT      O25    1 C22
CONECT      C4     3 C22  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S7
CONECT      S7     4 C5   O18  O17  N8
CONECT      O18    1 S7
CONECT      O17    1 S7
CONECT      N8     3 S7   C9   HN8
CONECT      C9     3 N8   O20  N10
CONECT      O20    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  N12  N16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C28  C14
CONECT      C28    4 C13  H28 H28A H28B
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C11  C15
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    2SM             38
HETNAM     2SM methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}
HETNAM   2 2SM benzoate
FORMUL      2SM    C14 H14 N4 O5 S1

RESIDUE   2SP    125
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O4P  O3P
CONECT      O2P    1 P
CONECT      O4P    2 P    H4P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
xxCONECT      H1P    1 O1P
xxCONECT      H4P    1 O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    2SP            125
HETNAM     2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEA
HETNAM   2 2SP RATE
FORMUL      2SP    C39 H77 O8 P1

RESIDUE   2SS     72
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O38
CONECT      C12    3 C8   C11  O37
CONECT      C13    3 C14 H131 H132
CONECT      C14    3 C13  C26  H14
CONECT      C15    3 C7   N30  O34
CONECT      C16    3 C8   O32  O35
CONECT      C17    3 C27  O33  O36
CONECT      C18    4 C19  C20 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C23  O37 H211 H212
CONECT      C22    4 C19  C20  C28  H22
CONECT      C23    4 C21  C29  O38  H23
CONECT      C24    4 C9   N31 H241 H242
CONECT      C25    4 C10  N31 H251 H252
CONECT      C26    4 C14  N31 H261 H262
CONECT      C27    4 C17  C29 H271 H272
CONECT      C28    4 C22  N30 H281 H282
CONECT      C29    4 C23  C27 H291 H292
CONECT      N30    3 C15  C28  H30
CONECT      N31    3 C24  C25  C26
CONECT      O32    2 C16  H32
CONECT      O33    2 C17  H33
CONECT      O34    1 C15
CONECT      O35    1 C16
CONECT      O36    1 C17
CONECT      O37    2 C12  C21
CONECT      O38    2 C11  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 N30
CONECT      H32    1 O32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 O33
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    2SS             72
HETNAM     2SS (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-pr
HETNAM   2 2SS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d
HETNAM   3 2SS ihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      2SS    C29 H34 N2 O7

RESIDUE   2ST     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  C3'  SE   H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      SE     2 C2'  CA'
CONECT      CA'    4 SE  HA'1 HA'2 HA'3
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT     HO3'    1 O3'
END   
HET    2ST             40
HETNAM     2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN P
HETNAM   2 2ST HOSPHATE)
FORMUL      2ST    C11 H17 N2 O8 P1 Se1

RESIDUE   2T0     30
CONECT      C1     3 C2   C6   O18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C52  C21
CONECT      C52    3 C4   C6   C10
CONECT      C6     3 C1   C52  H6
CONECT      P8     4 O18  O26  O27  O28
CONECT      C9     3 C10  S11  C20
CONECT      C10    3 C52  C9   N13
CONECT      S11    2 C9   C12
CONECT      C12    3 S11  N13  N14
CONECT      N13    2 C10  C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      O18    2 C1   P8
CONECT      C20    4 C9   C21  H20  H7
CONECT      C21    4 C4   C20  H21  H9
CONECT      O26    2 P8  HO26
CONECT      O27    1 P8
CONECT      O28    2 P8  HO28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H20    1 C20
CONECT      H7     1 C20
CONECT      H21    1 C21
CONECT      H9     1 C21
xxCONECT     HO26    1 O26
xxCONECT     HO28    1 O28
END   
HET    2T0             30
HETNAM     2T0 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihy
HETNAM   2 2T0 drogen phosphate
FORMUL      2T0    C11 H11 N2 O4 P1 S1

RESIDUE   2T1     47
CONECT      N1     3 C10  C14  C9
CONECT      N3     3 C13  C14  HN3
CONECT      C4     3 C5   C3   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C8   C11  C3   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C13    3 N3   C15  C17
CONECT      C15    3 C13  C21  C16
CONECT      C17    3 C13  C18  H17
CONECT      C21    3 C15  O3   O2
CONECT      O3     2 C21  HO3
CONECT      O2     1 C21
CONECT      C16    3 C15  C19  H16
CONECT      C19    3 C16  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C14    3 N1   N3   O1
CONECT      O1     1 C14
CONECT      C11    4 C7   C10  H11 H11A
CONECT      C9     4 N1   C8   H9   H9A
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C12    4 C4   F1   F3   F2
CONECT      F1     1 C12
CONECT      F3     1 C12
CONECT      F2     1 C12
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    2T1             47
HETNAM     2T1 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbon
HETNAM   2 2T1 yl)amino]benzoic acid
FORMUL      2T1    C20 H19 F3 N2 O3

RESIDUE   2T3     27
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   O41  C3
CONECT      O41    1 C4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O11  N1
CONECT      O11    1 C1
CONECT      N1     3 C1   C16  HN1
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    2T3             27
HETNAM     2T3 (2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID
FORMUL      2T3    C10 H11 N1 O5

RESIDUE   2T4     30
CONECT      C1     3 C2   C6   O14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   C9   S10
CONECT      C9     3 C6   C8   N12
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  N12  N13
CONECT      N12    2 C9   C11
CONECT      N13    3 C11 HN13 HN1A
CONECT      O14    2 C1   C15
CONECT      C15    4 O14  P16  H15 H15A
CONECT      P16    4 C15  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H15    1 C15
CONECT     H15A    1 C15
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    2T4             30
HETNAM     2T4 {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl
HETNAM   2 2T4 }phosphonic acid
FORMUL      2T4    C11 H11 N2 O4 P1 S1

RESIDUE   2T5     28
CONECT      P1     4 O2   O3   O4   C5
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      C5     4 P1   O6   H5   H5A
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C9   C14  H13 H13A
CONECT      C14    3 C13  C15  S16
CONECT      C15    3 C8   C14  N18
CONECT      S16    2 C14  C17
CONECT      C17    3 S16  N18  H17
CONECT      N18    2 C15  C17
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
END   
HET    2T5             28
HETNAM     2T5 [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphoni
HETNAM   2 2T5 c acid
FORMUL      2T5    C11 H10 N1 O4 P1 S1

RESIDUE   2T6     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C16
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   C9   S10
CONECT      C9     3 C2   C8   N12
CONECT      S10    2 C8   C11
CONECT      C11    3 S10  N12  H11
CONECT      N12    2 C9   C11
CONECT      O13    2 C3   C14
CONECT      C14    4 O13  P19  H14 H14A
CONECT      O15    1 P19
CONECT      C16    3 C6   N17  O18
CONECT      N17    3 C16 HN17 HN1A
CONECT      O18    1 C16
CONECT      P19    4 C14  O15  O20  O21
CONECT      O20    2 P19 HO20
CONECT      O21    2 P19 HO21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
xxCONECT     HO20    1 O20
xxCONECT     HO21    1 O21
END   
HET    2T6             32
HETNAM     2T6 {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]me
HETNAM   2 2T6 thyl}phosphonic acid
FORMUL      2T6    C12 H11 N2 O5 P1 S1

RESIDUE   2TB     27
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O5     2 C5   HO5
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    2TB             27
HETNAM     2TB 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
FORMUL      2TB    C6 H16 N2 O3 2+

RESIDUE   2TC     53
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    2 C2   N21
CONECT      N21    1 C21
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C43  C42
CONECT      C43    4 N4  H431 H432 H433
CONECT      C42    4 N4  H421 H422 H423
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51C H52C
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C62  O6   C61
CONECT      C62    4 C6  H621 H622 H623
CONECT      O6     2 C6   C11
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   CL7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C61  C10  C11
CONECT      O11    1 C11
CONECT      C1B    4 C51  C12  H1B  H2B
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    1 C12
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      CL7    1 C7
CONECT      C11    3 O6   C1A  O11
CONECT      O1C    2 C1C  H1C
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H51    1 C51
CONECT      H1B    1 C1B
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H2B    1 C1B
CONECT      H1C    1 O1C
END   
HET    2TC             53
HETSYN     2TC 7-CHLOR-2-CYANO-ISO-TETRACYCLINE
HETNAM     2TC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O
HETNAM   2 2TC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8
HETNAM   3 2TC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH
HETNAM   4 2TC ALENE-2-CARBONITRILE
FORMUL      2TC    C22 H21 Cl1 N2 O7

RESIDUE   2TD     38
CONECT      O1     1 C2
CONECT      C2     3 O1   C1   C3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  H13 H13A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    2TD             38
HETNAM     2TD tridec-12-en-2-one
FORMUL      2TD    C13 H24 O1

RESIDUE   2TH     35
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C9   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C3   C9   H81  H82
CONECT      C9     4 C1   C8   N1   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O2   C11
CONECT      O2     1 C10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  S1   N2
CONECT      S1     2 C14  C15
CONECT      C15    3 S1   C16  CL1
CONECT      C16    3 C13  C15  H16
CONECT      CL1    1 C15
CONECT      N2     3 C11  C14  HN2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      HN2    1 N2
END   
HET    2TH             35
HETNAM     2TH 2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-INDEN-2-YL
HETNAM   2 2TH ]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      2TH    C16 H13 Cl1 N2 O2 S1

RESIDUE   2TL     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    2TL             17
HETNAM     2TL D-allothreonine
FORMUL      2TL    C4 H9 N1 O3

RESIDUE   2TN     41
CONECT      O1     1 C11
CONECT      C11    3 O1   N2   C10
CONECT      N2     3 C11 HN21 HN22
CONECT      C10    4 C11  C7  H101 H102
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      O2     2 C4   C1
CONECT      C1     4 O2   C2   H11 H12A
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C12  HN1
CONECT      C12    4 N1   C14  C13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    2TN             41
HETSYN     2TN ATENOLOL
HETNAM     2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ETHANA
HETNAM   2 2TN MIDE
FORMUL      2TN    C14 H22 N2 O3

RESIDUE   2TP     46
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4'  O4'  H4'
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    2 P1   HO2
CONECT      O13    1 P1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   HO1
CONECT      O22    1 P2
CONECT      O23    2 P2   HO3
CONECT      O4'    2 N4'  H4
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4'    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4     1 O4'
xxCONECT      HO1    1 O21
xxCONECT      HO2    1 O12
xxCONECT      HO3    1 O23
END   
HET    2TP             46
HETNAM     2TP 2-(3-{[4-(HYDROXYAMINO)-2-METHYLPYRIMIDIN-5-YL]METHYL}-
HETNAM   2 2TP 4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-YL)ETHYL TRIHYDROGEN
HETNAM   3 2TP  DIPHOSPHATE
FORMUL      2TP    C12 H19 N4 O8 P2 S1 1+

RESIDUE   2TS     75
CONECT      C1     4 S19  C55  H1   H1A
CONECT      S19    4 C1   O27  O28  N29
CONECT      C55    3 C1   C50  C54
CONECT      C50    3 C55  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C55  C53  H54
CONECT      O27    1 S19
CONECT      O28    1 S19
CONECT      N29    3 S19  C28 HN29
CONECT      C28    4 N29  C42  C27  H28
CONECT      C42    4 C28  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  N45  H44 H44A
CONECT      N45    3 C44  C34 HN45
CONECT      C34    3 N45  N39  N38
CONECT      N39    3 C34 HN39 HN3C
CONECT      N38    2 C34 HN38
CONECT      C27    3 C28  O38  N25
CONECT      O38    1 C27
CONECT      N25    3 C27  C26  C24
CONECT      C26    4 N25  C21  C22  H26
CONECT      C21    3 C26  O39  N19
CONECT      O39    1 C21
CONECT      C22    4 C26  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 N25  C23  H24 H24A
CONECT      N19    3 C21  C10 HN19
CONECT      C10    4 N19  C6   H10 H10A
CONECT      C6     3 C10  C5   C7
CONECT      C5     3 C6   C32  C4
CONECT      C32    4 C5   N33  H32 H32A
CONECT      N33    3 C32 HN33 HN3A
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C7
CONECT      CL1    1 C2
CONECT      C7     3 C6   C2   H7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     HN29    1 N29
CONECT      H28    1 C28
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     HN45    1 N45
CONECT     HN39    1 N39
CONECT     HN3C    1 N39
CONECT     HN38    1 N38
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN19    1 N19
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
END   
HET    2TS             75
HETSYN     2TS (S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pen
HETSYN   2 2TS tanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-ch
HETSYN   3 2TS loro-benzylamide
HETNAM     2TS (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R
HETNAM   2 2TS )-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentan
HETNAM   3 2TS oyl]pyrrolidine-2-carboxamide
FORMUL      2TS    C26 H36 Cl1 N7 O4 S1

RESIDUE   2TU     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    2TU             29
HETSYN     2TU 2-thiouridine
HETNAM     2TU 1-(beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-
HETNAM   2 2TU 4(1H)-one
FORMUL      2TU    C9 H12 N2 O5 S1

RESIDUE   2TY     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OX1  CE1
CONECT      OX1    2 CD1  HX1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NX1  CZ
CONECT      NX1    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1'    3 C6'  C2'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     3 NX1  C2   H1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HX1    1 OX1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HXT    1 OXT
END   
HET    2TY             41
HETNAM     2TY 2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE
FORMUL      2TY    C17 H18 N2 O4

RESIDUE   2UA     36
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C1   C2   H4   H5
CONECT      C4     3 C1   C5   O2
CONECT      C5     4 C4   C6   H6   H18
CONECT      C6     4 C5   C7   H7   H19
CONECT      C7     4 C6   C8   N    H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  C12  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  N1   H14  H15
CONECT      N1     3 C11  C12  H16
CONECT      C12    3 C9   N1   O1
CONECT      O1     1 C12
CONECT      O2     1 C4
CONECT      N      3 C7   H17  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N1
CONECT      H17    1 N
CONECT      H18    1 C5
CONECT      H19    1 C6
CONECT      H20    1 N
END   
HET    2UA             36
HETNAM     2UA (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolid
HETNAM   2 2UA in-2-one
FORMUL      2UA    C12 H20 N2 O2

RESIDUE   2UN     49
CONECT      O7     1 S1
CONECT      S1     4 O7   O5   O6   N1
CONECT      O5     1 S1
CONECT      O6     2 S1   HO6
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   C19
CONECT      C1     3 C4   C3   H1
CONECT      C19    4 C3   C7  H191 H192
CONECT      C7     4 C19  C8   C9   C10
CONECT      C8     3 C7   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C9     3 C7   O4   O3
CONECT      O4     2 C9   C18
CONECT      C18    4 O4  H181 H182 H183
CONECT      O3     1 C9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  C13  C14
CONECT      C13    3 C11  C16  H13
CONECT      C16    3 C13  C12  H16
CONECT      C12    3 C16  C15  H12
CONECT      C15    3 C12  C14  H15
CONECT      C14    3 C11  C15  H14
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    2UN             49
HETNAM     2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]
HETNAM   2 2UN PHENYL}SULFAMIC ACID
FORMUL      2UN    C19 H21 N1 O7 S1

RESIDUE   2UP     23
CONECT      CAI    3 CAM  CAK  H1
CONECT      CAM    3 CAI  CAG  CAL
CONECT      CAG    3 CAM  CAD  H2
CONECT      CAD    3 CAG  CAC  H3
CONECT      CAC    3 CAD  CAF  H4
CONECT      CAF    3 CAC  CAL  H5
CONECT      CAL    3 CAM  CAF  CAH
CONECT      CAH    3 CAL  CAE  H6
CONECT      CAE    3 CAH  CAK  H7
CONECT      CAK    3 CAI  CAE  CAJ
CONECT      CAJ    3 CAK  NAB  NAA
CONECT      NAB    2 CAJ  H8
CONECT      NAA    3 CAJ  H9   H10
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAF
CONECT      H6     1 CAH
CONECT      H7     1 CAE
CONECT      H8     1 NAB
CONECT      H9     1 NAA
CONECT      H10    1 NAA
END   
HET    2UP             23
HETNAM     2UP naphthalene-2-carboximidamide
FORMUL      2UP    C11 H10 N2

RESIDUE   2VA     49
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    NAZ
CONECT      O      1 C
CONECT      NAZ    3 C    C2'  HAZ
CONECT      C2'    4 NAZ  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HAZ    1 NAZ
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    2VA             49
HETNAM     2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE
FORMUL      2VA    C15 H23 N7 O4

RESIDUE   2VQ     27
CONECT      S1     4 O1   O2   N5   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N5     3 S1   C1   H1
CONECT      C1     4 N5   C2   H2   H3
CONECT      C2     4 C1   N2   H4   H5
CONECT      N3     2 C4   C5
CONECT      N4     3 C3   O4   O5
CONECT      C3     3 N4   C4   N2
CONECT      C4     3 N3   C3   H6
CONECT      C5     3 N3   C6   N2
CONECT      C6     4 C5   H7   H8   H9
CONECT      N2     3 C2   C3   C5
CONECT      O4     1 N4
CONECT      O5     1 N4
CONECT      N1     3 S1   H10  H11
CONECT      H1     1 N5
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 N1
CONECT      H11    1 N1
END   
HET    2VQ             27
HETNAM     2VQ N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]sulfamide
FORMUL      2VQ    C6 H11 N5 O4 S1

RESIDUE   2X7     14
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   N    C3
CONECT      N      2 C2   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   O2   H5
CONECT      O2     2 C1   C6
CONECT      H1     1 N
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
END   
HET    2X7             14
HETSYN     2X7 (4Z,6Z)-3-iminooxepin-2(3H)-one
HETNAM     2X7 (3E)-3-iminooxepin-2(3H)-one
FORMUL      2X7    C6 H5 N1 O2

RESIDUE   2X9     38
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C5   N8
CONECT      C3     3 C6   C7   C12
CONECT      F4     1 C33
CONECT      C5     3 C2   C6   C9
CONECT      C6     3 C3   C5   H4
CONECT      C7     3 C3   N8   C11
CONECT      N8     2 C2   C7
CONECT      C9     4 C5   C20  H5   H6
CONECT      C11    4 C7   H7   H8   H9
CONECT      C12    4 C3   C28  H10  H11
CONECT      F13    1 C36
CONECT      C20    3 C9   O23  O24
CONECT      O23    2 C20  H12
CONECT      O24    1 C20
CONECT      C28    3 C12  N29  S30
CONECT      N29    2 C28  C35
CONECT      S30    2 C28  C32
CONECT      C32    3 S30  C34  C35
CONECT      C33    3 F4   C36  C37
CONECT      C34    3 C32  C37  F38
CONECT      C35    3 N29  C32  C36
CONECT      C36    3 F13  C33  C35
CONECT      C37    3 C33  C34  H13
CONECT      F38    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 O23
CONECT      H13    1 C37
END   
HET    2X9             38
HETNAM     2X9 {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl
HETNAM   2 2X9 )methyl]pyridin-3-yl}acetic acid
FORMUL      2X9    C17 H13 F3 N2 O2 S1

RESIDUE   2XA     47
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG  HB1C HB2C
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      SG     2 CB   CAZ
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAG    3 CAM  CAD  HAG
CONECT      CAD    3 CAG  CAH  CL
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAN    3 CAH  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAZ
CONECT      CAF    3 CAL  CAK  HAF
CONECT      CAL    3 CAF  CAR  HAL
CONECT      CAR    3 CAL  CAX  HAR
CONECT      CAX    3 CAR  CAQ  HAX
CONECT      CAQ    3 CAX  CAK  HAQ
CONECT      CAK    3 CAF  CAQ  CAZ
CONECT      CAE    3 CAJ  CAI  HAE
CONECT      CAJ    3 CAE  CAP  HAJ
CONECT      CAP    3 CAJ  CAW  HAP
CONECT      CAW    3 CAP  CAO  HAW
CONECT      CAO    3 CAW  CAI  HAO
CONECT      CAI    3 CAE  CAO  CAZ
CONECT      CL     1 CAD
CONECT      CAZ    4 SG   CAV  CAK  CAI
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
END   
HET    2XA             47
HETNAM     2XA (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFAN
HETNAM   2 2XA YL-PROPANOIC ACID
FORMUL      2XA    C22 H20 Cl1 N1 O2 S1

RESIDUE   2XP     17
CONECT      O3     1 C1
CONECT      C1     3 O3   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     3 C1   N    C3
CONECT      N      2 C2   H2
CONECT      C3     4 C2   C4   H3   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   H6
CONECT      O1     1 C6
CONECT      H1     1 O2
CONECT      H2     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C3
END   
HET    2XP             17
HETNAM     2XP (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
FORMUL      2XP    C6 H7 N1 O3

RESIDUE   2XX     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  CAI  CAJ
CONECT      CAI    3 CAH  OAD  CAG
CONECT      OAD    2 CAI  H1
CONECT      CAG    3 CAI  CAB  OAF
CONECT      CAB    4 CAG  H2   H3   H4
CONECT      OAF    2 CAG  CAJ
CONECT      CAJ    4 CAH  OAF  CAE  H5
CONECT      CAE    4 CAJ  CAA  H6   H7
CONECT      CAA    4 CAE  H8   H9   H10
CONECT      H1     1 OAD
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAJ
CONECT      H6     1 CAE
CONECT      H7     1 CAE
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAA
END   
HET    2XX             20
HETNAM     2XX (2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      2XX    C7 H10 O3

RESIDUE   2XY     32
CONECT      C4     4 C3   N1   H4   H4A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C2     4 C1   O1   H2   H2A
CONECT      O2     1 N3
CONECT      C3     4 C4   O1   H3   H3A
CONECT      O3     1 N3
CONECT      C5     3 N2   C6   C11
CONECT      O1     2 C2   C3
CONECT      N1     3 C4   C1   N2
CONECT      N2     3 C5   N1   HN2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   F2   F3   F1
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      F1     1 C9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C5   C10  N3
CONECT      N3     3 O2   O3   C11
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
END   
HET    2XY             32
HETNAM     2XY N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine
FORMUL      2XY    C11 H12 F3 N3 O3

RESIDUE   2Y2     93
CONECT      N2     2 C1   C2
CONECT      C1     3 N2   N1   C8
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C6   C2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 N2   C7   C3
CONECT      C8     3 C1   O1   N3
CONECT      O1     1 C8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  C12  H9
CONECT      C10    4 C9   S1   H10 H10A
CONECT      S1     2 C10  C11
CONECT      C11    4 S1   H11 H11A H11B
CONECT      C12    3 C9   O2   N4
CONECT      O2     1 C12
CONECT      N4     3 C12  C13  HN4
CONECT      C13    4 N4   C14  C21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  C18  H16 H16A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C18    4 C16  C20  H18 H18A
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C18  C19  H20 H20A
CONECT      C21    4 C13  O3   C22  H21
CONECT      O3     2 C21  HO3
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C27  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    2 C24  C26
CONECT      C26    2 C25  H26
CONECT      C27    3 C23  O4   N6
CONECT      O4     1 C27
CONECT      O5     2 C28  C31
CONECT      C28    4 O5   C29  H28 H28A
CONECT      C29    4 C28  N5   H29 H29A
CONECT      N5     3 C29  C30  C32
CONECT      C30    4 N5   C31  H30 H30A
CONECT      C31    4 O5   C30  H31 H31A
CONECT      C32    4 N5   C33  H32 H32A
CONECT      C33    4 C32  N6   H33 H33A
CONECT      N6     3 C27  C33  HN6
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      HO3    1 O3
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      HN6    1 N6
END   
HET    2Y2             93
HETSYN     2Y2 CP-108,420
HETNAM     2Y2 N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(mo
HETNAM   2 2Y2 rpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(me
HETNAM   3 2Y2 thylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carb
HETNAM   4 2Y2 oxamide
FORMUL      2Y2    C33 H48 N6 O5 S1

RESIDUE   2Y3    107
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   N1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C5   C4   C3
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N1     3 C1   C6   HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     3 C6   O3   N2
CONECT      O3     1 C7
CONECT      C8     4 C6   C9   H8   H8A
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      N2     3 C7   C15  HN2
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    3 C15  O4   N5
CONECT      O4     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    3 C17  N3   C19
CONECT      N3     3 C18  C20  HN3
CONECT      C19    3 C18  N4   H19
CONECT      C20    3 N3   N4   H20
CONECT      N4     2 C19  C20
CONECT      N5     3 C16  C21  HN5
CONECT      O5     2 C29  HO5
CONECT      N6     3 C36  C37  H55
CONECT      O6     1 C36
CONECT      C21    4 N5   C22  C29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C28  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    4 O5   C21  C30  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    3 N6   O6   C31
CONECT      C37    4 N6   H37 H37A  H58
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H55    1 N6
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H58    1 C37
END   
HET    2Y3            107
HETNAM     2Y3 N-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-
HETNAM   2 2Y3 cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-
HETNAM   3 2Y3 2-yl]-L-histidinamide
FORMUL      2Y3    C37 H58 N6 O6

RESIDUE   2Y4     94
CONECT      O1     2 C4   C1
CONECT      C4     4 O1   C3   H4   H4A
CONECT      C3     4 C4   N1   H3   H3A
CONECT      N1     3 C3   C2   C5
CONECT      C2     4 N1   C1   H2   H2A
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C5     3 N1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      C8     4 C6   C9   H8   H8A
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      N3     3 C7   C15  HN3
CONECT      C15    4 N3   C16  C17  H15
CONECT      C16    3 C15  O4   N4
CONECT      O4     1 C16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      F1     1 C30
CONECT      F2     1 C30
CONECT      N4     3 C16  C21  HN4
CONECT      N5     3 C31  C32  H48
CONECT      O5     2 C29  HO5
CONECT      O6     1 C31
CONECT      C21    4 N4   C22  C29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C28  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    4 O5   C21  C30  H29
CONECT      C30    4 F1   F2   C29  C31
CONECT      C31    3 N5   O6   C30
CONECT      C32    4 N5   H32 H32A  H51
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN4    1 N4
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H51    1 C32
CONECT      H48    1 N5
END   
HET    2Y4             94
HETSYN     2Y4 CP-81,198
HETNAM     2Y4 N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-
HETNAM   2 2Y4 3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-ox
HETNAM   3 2Y4 o-hexan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholi
HETNAM   4 2Y4 ne-4-carboxamide
FORMUL      2Y4    C32 H49 F2 N5 O6

RESIDUE   2Z0     79
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C2   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N2     3 C    CA1  H2
CONECT      CA1    4 N2   C9   HA2  HA3
CONECT      C9     3 CA1  O1   N3
CONECT      O1     1 C9
CONECT      O2     1 CC
CONECT      N3     3 C9   CA2  H5
CONECT      CA2    4 N3   CC   CB1  HA1
CONECT      CC     3 O2   CA2  CE
CONECT      CB1    4 CA2  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1 HG21 HG31
CONECT      CD1    4 CG1  NE   HD2  HD3
CONECT      NE     3 CD1  CZ   HE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CE     4 CC   CL1  H11  H21
CONECT      CL1    1 CE
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H2     1 N2
CONECT      HA2    1 CA1
CONECT      HA3    1 CA1
CONECT      H5     1 N3
CONECT      HA1    1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HG21    1 CG1
CONECT     HG31    1 CG1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HE     1 NE
CONECT     HH21    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH22    1 NH2
CONECT      H11    1 CE
CONECT      H21    1 CE
END   
HET    2Z0             79
HETSYN     2Z0 dansyl-Glu-Gly-Arg-chloromethyl-ketone
HETNAM     2Z0 N-{[5-(dimethylamino)naphthalen-2-yl]sulfonyl}-L-alpha-
HETNAM   2 2Z0 glutamyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chlo
HETNAM   3 2Z0 roacetyl)butyl]glycinamide
FORMUL      2Z0    C26 H37 Cl1 N7 O7 S1 1+

RESIDUE   2Z3     95
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   C4   CB1  HA1
CONECT      C4     3 CA1  O3   N2
CONECT      O3     1 C4
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD   HG2  HG3
CONECT      CD     4 CG1  CE  HD21  HD3
CONECT      CE     4 CD  HE11 HE21  HE3
CONECT      N2     3 C4   CA2  H2
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG2 CE11 HD12 HD13
CONECT     CD21    4 CG2 CE21 HD23 HD22
CONECT     CE11    4CD11  CZ1 HE12 HE13
CONECT     CE21    4CD21  CZ1 HE23 HE22
CONECT      CZ1    4CE11 CE21  HZ2  HZ3
CONECT      CH     4 CA2  OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C7
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C7     3 CM   O4   N3
CONECT      O4     1 C7
CONECT      N3     3 C7   C8   HN1
CONECT      C8     4 N3   H11  H23  H3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT     HD21    1 CD
CONECT      HD3    1 CD
CONECT     HE11    1 CE
CONECT     HE21    1 CE
CONECT      HE3    1 CE
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG     1 CG2
CONECT     HD12    1CD11
CONECT     HD13    1CD11
CONECT     HD23    1CD21
CONECT     HD22    1CD21
CONECT     HE12    1CE11
CONECT     HE13    1CE11
CONECT     HE23    1CE21
CONECT     HE22    1CE21
CONECT      HZ2    1 CZ1
CONECT      HZ3    1 CZ1
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HN1    1 N3
CONECT      H11    1 C8
CONECT      H23    1 C8
CONECT      H3     1 C8
END   
HET    2Z3             95
HETSYN     2Z3 CP-81,282
HETNAM     2Z3 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R)-1-(cy
HETNAM   2 2Z3 clohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-(methylami
HETNAM   3 2Z3 no)-4-oxobutyl]-L-norleucinamide
FORMUL      2Z3    C32 H49 F2 N5 O7

RESIDUE   2Z4    119
CONECT      C1     3 O1   O2   N
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  HN1
CONECT      CA1    4 N1   CB1  CM   HA1
CONECT      CB1    4 CA1 CG11 HB11 HB12
CONECT     CG11    3 CB1  CD1  CD2
CONECT      CD1    3CG11  CE1  HD1
CONECT      CD2    3CG11  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CM     4 CA1  OH   CA2  HM
CONECT      OH     2 CM   HOH
CONECT      N2     3 CA2  CB2  HN2
CONECT      CA2    4 CM   N2   C9   HA2
CONECT      CB2    4 N2  CG21 HB21 HB22
CONECT     CG21    3 CB2  CD4  CD3
CONECT      CD4    3CG21  CE3  HD4
CONECT      CE3    3 CD4  CZ2  HE3
CONECT      CD3    3CG21  CE4  HD3
CONECT      CE4    3 CD3  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OE2
CONECT      OE2    2 CZ2  CM2
CONECT      CM2    4 OE2 HM21 HM22 HM23
CONECT      C9     3 CA2  O3   N3
CONECT      O3     1 C9
CONECT      N3     3 C9   CA3  H1
CONECT      CA3    4 N3   CC   CB3  HA3
CONECT      CC     3 CA3  O4   N4
CONECT      O4     1 CC
CONECT      CB3    4 CA3 CG12 CG22  HB
CONECT     CG12    4 CB3 HG14 HG15 HG16
CONECT     CG22    4 CB3 HG24 HG25 HG26
CONECT      N4     3 CC   CB4 HN11
CONECT      CB4    4 N4   CG   HB1  HB2
CONECT      CG     3 CB4 CD11 CD21
CONECT     CD11    3 CG  CE11  OH1
CONECT     CE11    3CD11  CZ  HE11
CONECT     CD21    3 CG  CE21 HD21
CONECT     CE21    3CD21  CZ  HE21
CONECT      CZ     3CE11 CE21  OE
CONECT      OE     2 CZ   CM1
CONECT      CM1    4 OE   HM1  HM2  HM3
CONECT      OH1    2CD11 HOH1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HM     1 CM
CONECT      HOH    1 OH
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HD3    1 CD3
CONECT      HE4    1 CE4
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1     1 N3
CONECT      HA3    1 CA3
CONECT      HB     1 CB3
CONECT     HG14    1CG12
CONECT     HG15    1CG12
CONECT     HG16    1CG12
CONECT     HG24    1CG22
CONECT     HG25    1CG22
CONECT     HG26    1CG22
CONECT     HN11    1 N4
CONECT      HB1    1 CB4
CONECT      HB2    1 CB4
CONECT     HE11    1CE11
CONECT     HD21    1CD21
CONECT     HE21    1CE21
CONECT      HM1    1 CM1
CONECT      HM2    1 CM1
CONECT      HM3    1 CM1
CONECT     HOH1    1 OH1
END   
HET    2Z4            119
HETSYN     2Z4 SDZ283-910
HETNAM     2Z4 benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)
HETNAM   2 2Z4 -1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropy
HETNAM   3 2Z4 l}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoy
HETNAM   4 2Z4 l)-2,2-dimethylpropyl]carbamate
FORMUL      2Z4    C46 H59 N5 O9

RESIDUE   2Z5     54
CONECT      C1     3 C2   O    N
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   N1
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C3   CB1  HA1
CONECT      C3     3 CA1  O2   N2
CONECT      O2     1 C3
CONECT      CB1    4 CA1  HB1 HB21 HB31
CONECT      N2     3 C3   C11  HN2
CONECT      C11    3 N2   C21  C6
CONECT      C21    3 C11  C31  H2
CONECT      C31    3 C21  C4   H3
CONECT      C4     3 C31  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C5   H6
CONECT      C7     4 C4   F11  F21  F31
CONECT      F11    1 C7
CONECT      F21    1 C7
CONECT      F31    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HN2    1 N2
CONECT      H2     1 C21
CONECT      H3     1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    2Z5             54
HETNAM     2Z5 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluo
HETNAM   2 2Z5 romethyl)phenyl]-L-alaninamide
FORMUL      2Z5    C18 H23 F6 N4 O3 1+

RESIDUE   2ZF     68
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O    N1
CONECT      O      1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N1     3 C4   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O3   N2
CONECT      O3     1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      N2     3 C5   CA2  H14
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O4   CD3
CONECT      O4     1 C6
CONECT      CB2    4 CA2  CG2 HB22  HB1
CONECT      CG2    4 CB2  F1   F2   HG1
CONECT      F1     1 CG2
CONECT      F2     1 CG2
CONECT      CD3    3 C6  OE11 OE21
CONECT     OE11    2 CD3  HE1
CONECT     OE21    1 CD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H14    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT      HB1    1 CB2
CONECT      HG1    1 CG2
CONECT      HE1    1OE11
END   
HET    2ZF             68
HETNAM     2ZF N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(car
HETNAM   2 2ZF boxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
FORMUL      2ZF    C21 H33 F2 N3 O9

RESIDUE   2ZS     91
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O2   N1
CONECT      O2     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C1   CA1  H1
CONECT      CA1    4 N1   CB1  C4   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  CS
CONECT      CS     4 SG  HCS1 HCS2 HCS3
CONECT      C4     3 CA1  O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   CA2  HN1
CONECT      CA2    4 N2   CB2  CH   HA2
CONECT      CB2    4 CA2  CG1  HB1 HB22
CONECT      CG1    4 CB2 CD11 CD21  HG
CONECT     CD11    4 CG1 CE11 HD11 HD12
CONECT     CD21    4 CG1 CE21 HD21 HD22
CONECT     CE11    4CD11  CZ1 HE11 HE12
CONECT     CE21    4CD21  CZ1 HE21 HE22
CONECT      CZ1    4CE11 CE21  HZ1  HZ2
CONECT      CH     4 CA2  OH   C7   HC
CONECT      OH     2 CH   HH
CONECT      C7     3 CH   O11  O21
CONECT      O11    1 C7
CONECT      O21    2 C7   CM
CONECT      CM     4 O21  CM1  CM2  HM
CONECT      CM1    4 CM  HM11 HM12 HM13
CONECT      CM2    4 CM  HM21 HM22 HM23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HN1    1 N2
CONECT      HA2    1 CA2
CONECT      HB1    1 CB2
CONECT     HB22    1 CB2
CONECT      HG     1 CG1
CONECT     HD11    1CD11
CONECT     HD12    1CD11
CONECT     HD21    1CD21
CONECT     HD22    1CD21
CONECT     HE11    1CE11
CONECT     HE12    1CE11
CONECT     HE21    1CE21
CONECT     HE22    1CE21
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ1
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM     1 CM
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    2ZS             91
HETSYN     2ZS CP-80,794
HETNAM     2ZS N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-
HETNAM   2 2ZS (cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopr
HETNAM   3 2ZS opyl]-S-methyl-L-cysteinamide
FORMUL      2ZS    C31 H48 N4 O7 S1

RESIDUE   300     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   O21  H10
CONECT      O11    2 C5   P17
CONECT      O12    2 C4   C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      P17    4 O11  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    300             24
HETSYN     300 RU78300
HETNAM     300 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE
FORMUL      300    C8 H9 O6 P1

RESIDUE   301     26
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 C12  N10  H11
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N10    2 C11  C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    301             26
HETSYN     301 N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
HETNAM     301 N6-(penta-2,3-dienyl)adenine
FORMUL      301    C10 H11 N5

RESIDUE   302     39
CONECT      C1     3 C6   N2   C9
CONECT      C3     3 N2   N4   O8
CONECT      C5     3 C6   N4   O7
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C1   C3   HN2
CONECT      N4     3 C3   C5   HN4
CONECT      O37    2 C35 HO37
CONECT      C35    3 O37  O36  C28
CONECT      O36    1 C35
CONECT      C28    3 C35  C27  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C24  H26
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C24  H30
CONECT      C24    3 C26  C30  C20
CONECT      C20    3 C24  N19  H20
CONECT      N19    2 C20  O16
CONECT      O16    2 N19  C13
CONECT      C13    4 O16  C12 H131 H132
CONECT      C12    4 C13  O11 H121 H122
CONECT      O11    2 C12  N10
CONECT      N10    2 O11  C9
CONECT      C9     3 C1   N10  H9
CONECT      O7     1 C5
CONECT      O8     1 C3
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT     HO37    1 O37
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
END   
HET    302             39
HETNAM     302 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-Y
HETNAM   2 302 L)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
FORMUL      302    C15 H14 N4 O6

RESIDUE   303     55
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  C35
CONECT      C26    3 C27  C25  C32
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C32    4 C26  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  H34
CONECT      C35    4 C27  N34  C40  H35
CONECT      C40    4 C35  C42  C46  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C46    4 C40 H461 H462 H463
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H22    1 N22
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    303             55
HETSYN     303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CA
HETSYN   2 303 RBAMYL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRA
HETNAM   2 303 HYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE
FORMUL      303    C24 H26 N4 O1

RESIDUE   304     46
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C5   C7   H3
CONECT      C4     3 C8   N18  H4
CONECT      C5     3 C1   C3   C10
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C3   C6   N19
CONECT      C8     3 C4   C11  S24
CONECT      C9     3 N18  N20  S24
CONECT      C10    3 C5   N21  O22
CONECT      C11    3 C8   N19  O23
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    4 C16  H13 H13A H13B
CONECT      C14    4 C17  H14 H14A H14B
CONECT      C15    4 N21  H15 H15A H15B
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C14  C16  N20  H17
CONECT      N18    2 C4   C9
CONECT      N19    3 C7   C11 HN19
CONECT      N20    3 C9   C17 HN20
CONECT      N21    3 C10  C15 HN21
CONECT      O22    1 C10
CONECT      O23    1 C11
CONECT      S24    2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT     HN20    1 N20
CONECT     HN21    1 N21
END   
HET    304             46
HETNAM     304 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methy
HETNAM   2 304 lpropyl]amino}-1,3-thiazole-5-carboxamide
FORMUL      304    C17 H22 N4 O2 S1

RESIDUE   306     57
CONECT      C      3 C1   N3   H
CONECT      C1     3 C    C2   C14
CONECT      C2     3 C1   N    H2
CONECT      N      3 C2   N3   HN
CONECT      N3     2 C    N
CONECT      C4     3 C5   N6   C22
CONECT      C5     3 C4   C7   H5
CONECT      N6     3 C4   C8   HN6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 N6   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C11  N24 H131 H132
CONECT      C14    3 C1   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  O
CONECT      C22    3 C4   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      O      1 C21
CONECT      N24    3 C13  C25  C29
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 N24  C28 H291 H292
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    306             57
HETNAM     306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZO
HETNAM   2 306 L-4-YL)QUINOLIN-2(1H)-ONE
FORMUL      306    C26 H25 N5 O1

RESIDUE   307     72
CONECT      F9     1 C7
CONECT      C7     4 F9   F10  F8   C6
CONECT      F10    1 C7
CONECT      F8     1 C7
CONECT      C6     3 C7   C11  C5
CONECT      C11    3 C6   C1   H11
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C11  C3   N2
CONECT      N2     3 C1   C12  C16
CONECT      C12    3 N2   C13  H12
CONECT      C16    3 N2   C20  C15
CONECT      C20    3 C16  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C18  C15  H17
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  N21 H141 H142
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25 H281 H282 H283
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  C29  C33
CONECT      C29    3 C27  O30  H29
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  C32  C40
CONECT      C32    3 C31  C35  C33
CONECT      C35    3 C32  C36  H35
CONECT      C33    3 C27  C32  O34
CONECT      O34    1 C33
CONECT      C40    3 C31  C38  H40
CONECT      C38    3 C40  C39  C36
CONECT      C39    4 C38 H391 H392 H393
CONECT      C36    3 C35  C38  C37
CONECT      C37    4 C36 H371 H372 H373
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    307             72
HETNAM     307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHY
HETNAM   2 307 L)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL
HETNAM   3 307 ]-4H-CHROMEN-4-ONE
FORMUL      307    C32 H32 F3 N3 O2

RESIDUE   308     28
CONECT      N1     3 C10  HN1 HN1A
CONECT      C10    4 N1   C7   C8   C9
CONECT      C7     4 C10  C1   H7   H7A
CONECT      C1     4 C7   C6   C2   H1
CONECT      C8     4 C10  C5   H8   H8A
CONECT      C5     4 C8   C6   C4   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C9     4 C10  C3   H9   H9A
CONECT      C3     4 C4   C9   C2   H3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    308             28
HETSYN     308 Amantadine
HETNAM     308 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine
FORMUL      308    C10 H17 N1

RESIDUE   30A     31
CONECT      CL     1 C16
CONECT      C1     3 C2   C4   C20
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      C4     3 C1   N5   N18
CONECT      O4     2 C2   H4
CONECT      N5     3 C4   C6   N19
CONECT      C6     3 N5   O7   C8
CONECT      O7     2 C6   H7
CONECT      C8     3 C6   C9   C16
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 CL   C8   N18
CONECT      N18    2 C4   C16
CONECT      N19    2 N5   C20
CONECT      C20    3 C1   N19  H20
CONECT      H20    1 C20
CONECT      H4     1 O4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H7     1 O7
END   
HET    30A             31
HETNAM     30A 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-
HETNAM   2 30A CARBOXYLIC ACID
FORMUL      30A    C14 H10 Cl1 N3 O3

RESIDUE   30B     99
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C1   C4   O23  H5
CONECT      C6     3 C3   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C16  HN8
CONECT      C9     3 C2   O10  N13
CONECT      O10    1 C9
CONECT      C11    4 C16  C17  C18  H11
CONECT      C12    3 C16  N45  O46
CONECT      N13    3 C9   C14  C15
CONECT      C14    4 N13  C19  H14 H14A
CONECT      C15    4 N13  H15 H15A H15B
CONECT      C16    4 N8   C11  C12  C17
CONECT      C17    4 C11  C16  H17 H17A
CONECT      C18    3 C11  C22  H18
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C18  C21  H22
CONECT      O23    2 C5   C30
CONECT      C24    3 C25  C29  O42
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  N33
CONECT      C29    3 C24  C28  C44
CONECT      C30    3 O23  C27  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N33  C34
CONECT      N33    2 C28  C32
CONECT      C34    3 C32  S35  N38
CONECT      S35    2 C34  C36
CONECT      C36    3 S35  C37  H36
CONECT      C37    3 C36  N38  C39
CONECT      N38    2 C34  C37
CONECT      C39    4 C37  C40  C41  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C41    4 C39  H41 H41A H41B
CONECT      O42    2 C24  C43
CONECT      C43    4 O42  H43 H43A H43B
CONECT      C44    4 C29  H44 H44A H44B
CONECT      N45    3 C12  S47 HN45
CONECT      O46    1 C12
CONECT      S47    4 N45  C48  O49  O50
CONECT      C48    4 S47  C51  C52  H48
CONECT      O49    1 S47
CONECT      O50    1 S47
CONECT      C51    4 C48  C52  H51 H51A
CONECT      C52    4 C48  C51  H52 H52A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT     HN45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
END   
HET    30B             99
HETNAM     30B (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-(
HETNAM   2 30B {7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-
HETNAM   3 30B yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,
HETNAM   4 30B 7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclo
HETNAM   5 30B propa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
FORMUL      30B    C38 H47 N5 O7 S2

RESIDUE   30E     58
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04  C27  H03
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C25
CONECT      C06    3 N05  N07  C23
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C11  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C17    3 C14  O18  C20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C09  C17  H20
CONECT      C21    3 C08  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C06  N22  N24
CONECT      N24    3 C23 H241 H242
CONECT      C25    4 N05  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C03  C26  C28  H27
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H03    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H27    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 O30
END   
HET    30E             58
HETNAM     30E (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-
HETNAM   2 30E yl]-3-ethylpiperidine-4-carboxylic acid
FORMUL      30E    C21 H28 N4 O5

RESIDUE   30K     68
CONECT      O1     1 C11
CONECT      C11    3 O1   N1   C10
CONECT      N1     3 C11  C8   H1
CONECT      C8     3 N1   C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N4   C4
CONECT      N4     3 C5   C23  HA
CONECT      C23    4 N4   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N5  H251 H252
CONECT      N5     3 C25  C29  C26
CONECT      C29    4 N5   C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      C26    4 N5   C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      C4     3 C9   C5   H4
CONECT      C10    3 C11  C7   C2
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C12  C16
CONECT      C12    3 C1   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C1   C15  H16
CONECT      C3     3 C2   N2   N3
CONECT      N2     2 C3   C17
CONECT      C17    3 N2   C19  C18
CONECT      C19    3 C17  C20  H19
CONECT      C18    3 C17  N3   C22
CONECT      N3     3 C3   C18  H3
CONECT      C22    3 C18  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  O2
CONECT      O2     2 C20  C28
CONECT      C28    4 O2  H281 H282 H283
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 N4
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H3     1 N3
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    30K             68
HETNAM     30K (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-
HETNAM   2 30K benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-i
HETNAM   3 30K ndol-2-one
FORMUL      30K    C30 H31 N5 O2

RESIDUE   30X     40
CONECT      C10    3 C9   C11  H10
CONECT      C13    2 C12  N14
CONECT      C15    3 C16  C17  C12
CONECT      C16    3 C15  C9   H16
CONECT      C17    4 C15  F18  F19  F20
CONECT      C24    4 N23  H24 H24A H24B
CONECT      C25    4 N23  H25 H25A H25B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   C21  H2
CONECT      N3     3 C2   C4   C9
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   F6   F7   F8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      F8     1 C5
CONECT      C9     3 C10  C16  N3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C15  C11
CONECT      N14    1 C13
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      C21    3 C2   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C24  C25  C21
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H11    1 C11
END   
HET    30X             40
HETNAM     30X N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N
HETNAM   2 30X ~2~-(2,2,2-trifluoroethyl)-L-alaninamide
FORMUL      30X    C15 H15 F6 N3 O1

RESIDUE   30Z     44
CONECT      O25    2 C19  H25
CONECT      C19    3 O25  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  O23  C21
CONECT      O23    2 C20  H23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C18  C22  C15
CONECT      C15    4 C17  C14 H151 H152
CONECT      C14    4 C15  C16  C12  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C3  H111 H112
CONECT      C3     3 C11  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O9   C6
CONECT      O9     2 C5   H9
CONECT      C6     3 C5   C1   O7
CONECT      C1     3 C2   C6   H1
CONECT      O7     2 C6   H7
CONECT      H25    1 O25
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H9     1 O9
CONECT      H7     1 O7
END   
HET    30Z             44
HETNAM     30Z 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTY
HETNAM   2 30Z L]BENZENE-1,2-DIOL
FORMUL      30Z    C18 H22 O4

RESIDUE   310     58
CONECT      C23    3 C22  C24  H23
CONECT      C22    3 C23  C27  C18
CONECT      C21    3 N2   N3   N4
CONECT      C20    3 C19  O3   N2
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C22  C26  CL1
CONECT      C18    3 C22  C17  N1
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C7   C5   O2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C15    3 C12  C16  N1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      O1     1 C2
CONECT      C8     3 C7   C3   H8
CONECT      O2     2 C6   C9
CONECT      C9     3 C10  C14  O2
CONECT      N1     3 C18  C15  C19
CONECT      C19    4 C20  N1   H19 H19A
CONECT      O3     1 C20
CONECT      N2     3 C21  C20  HN2
CONECT      N3     2 C21  HN3
CONECT      N4     3 C21  HN4 HN4A
CONECT      C25    3 C24  C26  H25
CONECT      CL1    1 C27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H25    1 C25
END   
HET    310             58
HETNAM     310 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylp
HETNAM   2 310 henoxy)phenyl]pyrrol-1-yl]ethanamide
FORMUL      310    C27 H23 Cl1 N4 O3

RESIDUE   311     47
CONECT      C13    4 C20  N22  H13 H13A
CONECT      C18    3 C9   C14  F24
CONECT      C17    3 C19  C6   N21
CONECT      C16    3 C15  C5   N21
CONECT      C15    3 C16  C8   C9
CONECT      C19    3 C17  N22  O23
CONECT      C20    4 C13  C11  C2   C3
CONECT      C11    4 C20  C10  H11 H11A
CONECT      C12    4 C10  N22  H12 H12A
CONECT      C1     4 C14  H1   H1A  H1B
CONECT      C2     4 C20  H2   H2A  H2B
CONECT      C3     4 C20  H3   H3A  H3B
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C16  C4   H5
CONECT      C6     3 C17  C4   H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C15  C7   H8
CONECT      C9     3 C18  C15  H9
CONECT      C10    4 C11  C12  H10 H10A
CONECT      C14    3 C18  C1   C7
CONECT      N21    2 C17  C16
CONECT      N22    3 C13  C19  C12
CONECT      O23    1 C19
CONECT      F24    1 C18
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    311             47
HETNAM     311 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl
HETNAM   2 311 )pyridin-2-yl)methanone
FORMUL      311    C20 H23 F1 N2 O1

RESIDUE   312     55
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  CME
CONECT      CME    4 O2B HME1 HME2 HME3
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
END   
HET    312             55
HETSYN     312 CRA_17312
HETNAM     312 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 312 METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      312    C25 H20 N4 O6 2-

RESIDUE   313     17
CONECT      O3     2 C2   HO3
CONECT      C2     3 O3   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   S5   H4   H4A
CONECT      S5     4 C4   C7   C6   HS5
CONECT      C7     4 S5   H7   H7A  H7B
CONECT      C6     4 S5   H6   H6A  H6B
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HS5    1 S5
END   
HET    313             17
HETNAM     313 (dimethyl-lambda~4~-sulfanyl)acetic acid
FORMUL      313    C4 H10 O2 S1

RESIDUE   314     89
CONECT      F1     1 C21
CONECT      F2     1 C23
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C2   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C8     4 N1   C12  H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 C4   O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C16  HN2
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16  O3   C25  H17
CONECT      O3     2 C17  HO3
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 F2   C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C17  C26  N3   H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C30  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  N3   H29 H29A
CONECT      N3     3 C25  C29  HN3
CONECT      C30    4 C27  C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN3    1 N3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    314             89
HETNAM     314 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-d
HETNAM   2 314 ifluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylben
HETNAM   3 314 zene-1,3-dicarboxamide
FORMUL      314    C36 H45 F2 N3 O3

RESIDUE   315     59
CONECT      C1     4 C2   C8   C33  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   N4   O5
CONECT      N4     3 C3   C11  C14
CONECT      O5     1 C3
CONECT      N6     3 C2   HN6 HN6A
CONECT      C8     4 C1   C23  H8   H8A
CONECT      C11    4 N4   C12  H11 H11A
CONECT      C12    4 C11  C13  F21  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N4   C13  H14 H14A
CONECT      F21    1 C12
CONECT      C23    4 C8   C26  C27  H23
CONECT      C26    4 C23  C27  H26 H26A
CONECT      C27    4 C23  C26  H27 H27A
CONECT      C33    4 C1   N35  O38  H25
CONECT      N35    3 C33  C36 H261
CONECT      C36    4 N35  N37  C39 H271
CONECT      N37    3 C36  O38  H28
CONECT      O38    2 C33  N37
CONECT      C39    3 C36  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  S49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C39  C43  F48
CONECT      F48    1 C44
CONECT      S49    4 C42  O50  O51  C52
CONECT      O50    1 S49
CONECT      O51    1 S49
CONECT      C52    4 S49  H52 H52A H52B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H25    1 C33
CONECT     H261    1 N35
CONECT     H271    1 C36
CONECT      H28    1 N37
END   
HET    315             59
HETNAM     315 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methyls
HETNAM   2 315 ulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-flu
HETNAM   3 315 oropyrrolidin-1-yl]-1-oxobutan-2-amine
FORMUL      315    C20 H28 F2 N4 O4 S1

RESIDUE   316     87
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C2   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C8     4 N1   C12  H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 C4   O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C16  HN2
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16  O3   C25  H17
CONECT      O3     2 C17  HO3
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F2
CONECT      C24    3 C19  C23  H24
CONECT      F1     1 C21
CONECT      F2     1 C23
CONECT      C25    4 C17  C26  N3   H25
CONECT      C26    3 C25  N4   O4
CONECT      N4     3 C26  C28  C27
CONECT      C28    4 N4   C29  H28 H28A
CONECT      C29    4 C28  N3   H29 H29A
CONECT      N3     3 C25  C29  HN3
CONECT      O4     1 C26
CONECT      C27    4 N4   C31  H27 H27A
CONECT      C31    3 C27  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    316             87
HETNAM     316 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,
HETNAM   2 316 5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropyl
HETNAM   3 316 benzene-1,3-dicarboxamide
FORMUL      316    C35 H42 F2 N4 O4

RESIDUE   317     55
CONECT      C1     4 C2   C7   C26  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   C4   F5
CONECT      C4     3 C3   C8   C11
CONECT      F5     1 C3
CONECT      N6     3 C2   HN6 HN6A
CONECT      C7     4 C1   C18  H7   H7A
CONECT      C8     4 C4   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C4   C10  H11 H11A
CONECT      C18    4 C7   C19  C20  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C18  C19  H20 H20A
CONECT      C26    3 C1   N27  O30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  C31
CONECT      N29    2 C28  O30
CONECT      O30    2 C26  N29
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  S40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35 CL47
CONECT      S40    4 C34  O41  O42  C43
CONECT      O41    1 S40
CONECT      O42    1 S40
CONECT      C43    4 S40  H43 H43A H43B
CONECT     CL47    1 C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    317             55
HETNAM     317 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-
HETNAM   2 317 oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluo
HETNAM   3 317 robutan-2-amine
FORMUL      317    C21 H25 Cl1 F1 N3 O3 S1

RESIDUE   318     84
CONECT      F1     1 C19
CONECT      F2     1 C17
CONECT      N1     3 C1   C7   HN1
CONECT      C1     4 N1   C2   C6   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   HO1
CONECT      C3     4 C2   N2   C5   H3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   N3   H4   H4A
CONECT      N3     3 C4   C5   C8
CONECT      C5     3 C3   N3   O2
CONECT      C6     4 C1   C15  H6   H6A
CONECT      C7     3 N1   O3   C21
CONECT      O2     1 C5
CONECT      C8     4 N3   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C6   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 F2   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 F1   C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      O3     1 C7
CONECT      C21    3 C7   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    3 C23  O4   N4
CONECT      O4     1 C28
CONECT      N4     3 C28  C29  C32
CONECT      C29    4 N4   C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 N4   C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    318             84
HETNAM     318 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-
HETNAM   2 318 (3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipro
HETNAM   3 318 pylbenzene-1,3-dicarboxamide
FORMUL      318    C34 H40 F2 N4 O4

RESIDUE   319     45
CONECT      C1     3 C5   C11  H1
CONECT      C2     3 C6   C11  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C1   C15  H5
CONECT      C6     3 C2   C15  H6
CONECT      C7     3 C10  C14  H7
CONECT      C8     3 C12  C16  H8
CONECT      C9     3 C14  C17  H9
CONECT      C10    3 C7   N21  H10
CONECT      C11    3 C1   C2   C20
CONECT      C12    3 C3   C8   N23
CONECT      C13    3 C4   C16  O27
CONECT      C14    3 C7   C9   O27
CONECT      C15    3 C5   C6   F28
CONECT      C16    3 C8   C13  F29
CONECT      C17    3 C9   N21  N22
CONECT      C18    3 C20  N24  O25
CONECT      C19    3 N23  N24  O26
CONECT      C20    4 C11  C18  H20 H20A
CONECT      N21    2 C10  C17
CONECT      N22    3 C17 HN22 HN2A
CONECT      N23    3 C12  C19 HN23
CONECT      N24    3 C18  C19 HN24
CONECT      O25    1 C18
CONECT      O26    1 C19
CONECT      O27    2 C13  C14
CONECT      F28    1 C15
CONECT      F29    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN23    1 N23
CONECT     HN24    1 N24
END   
HET    319             45
HETNAM     319 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamo
HETNAM   2 319 yl)-2-(4-fluorophenyl)acetamide
FORMUL      319    C20 H16 F2 N4 O3

RESIDUE   31F     32
CONECT      OAB    1 S
CONECT      OAD    1 S
CONECT      CAE    3 CAF  CAJ  S
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  N1   N
CONECT      CAT    3 CAS  CAO  N
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  N1   OAN
CONECT      N10    3 S   H101 H102
CONECT      N1     3 CAK  CAM  H1
CONECT      OAN    1 CAM
CONECT      N      2 CAK  CAT
CONECT      S      4 OAB  OAD  CAE  N10
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      H1     1 N1
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    31F             32
HETNAM     31F 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamid
HETNAM   2 31F e
FORMUL      31F    C14 H11 N3 O3 S1

RESIDUE   31I     66
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H1
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C11  H6
CONECT      C11    4 C20  C08  C01  H7
CONECT      C08    4 C11  H8   H9   H10
CONECT      C01    4 C11  H11  H12  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H16  H17  H18
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H19  H20  H21
CONECT      C06    3 C07  C05  H22
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H23  H24
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H25
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H26  H27
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H28  H29
CONECT      C31    3 C13  C05  H30
CONECT      H1     1 C19
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C20
CONECT      H7     1 C11
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C08
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C06
CONECT      H23    1 C04
CONECT      H24    1 C04
CONECT      H25    1 C32
CONECT      H26    1 N35
CONECT      H27    1 N35
CONECT      H28    1 N01
CONECT      H29    1 N01
CONECT      H30    1 C31
END   
HET    31I             66
HETSYN     31I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 31I thoxyphenyl)-1-(1-isopropylphthalazin-2(1H)-yl)prop-2-e
HETSYN   3 31I n-1-one
HETNAM     31I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 31I hoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]
HETNAM   3 31I prop-2-en-1-one
FORMUL      31I    C27 H30 N6 O3

RESIDUE   31U     55
CONECT      N5     3 C4   HN5 HN5A
CONECT      C4     4 N5   C33  C14  H4
CONECT      C33    4 C4   C17  H33 H33A
CONECT      C17    4 C33  C12  C49  H17
CONECT      C12    4 C17  H12 H12A H12B
CONECT      C49    4 C17  H49 H49A H49B
CONECT      C14    3 C4   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C32
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C32  H3   H3A
CONECT      C32    4 N1   C3   H32 H32A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H4     1 C4
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    31U             55
HETNAM     31U D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
FORMUL      31U    C19 H29 N5 O2

RESIDUE   320     47
CONECT      F31    1 C28
CONECT      C28    3 F31  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C23  H26
CONECT      C23    3 C30  C26  C22
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    3 C22  O25  N20
CONECT      O25    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    3 N20  O24  N18
CONECT      O24    1 C19
CONECT      N18    3 C19  C14 HN18
CONECT      C14    3 N18  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F17  C11
CONECT      F17    1 C16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  O10
CONECT      O10    2 C11  C6
CONECT      C6     3 O10  C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   N9
CONECT      C1     3 C6   C2   C7
CONECT      N9     3 C2   C8   HN9
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C1   C8   H7
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN20    1 N20
CONECT     HN18    1 N18
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    320             47
HETNAM     320 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyr
HETNAM   2 320 idin-4-yloxy)phenyl]carbamoyl}acetamide
FORMUL      320    C22 H16 F2 N4 O3

RESIDUE   321     59
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C19  N26
CONECT      O30    1 S35
CONECT      C19    4 S35  H19 H19A H19B
CONECT      N26    3 S35  C8  HN26
CONECT      C8     3 N26  C3   C5
CONECT      C3     3 C8   C2   H3
CONECT      C5     3 C8   C9   H5
CONECT      C9     3 C5   S34  C7
CONECT      S34    4 C9   O28  O29  C11
CONECT      O28    1 S34
CONECT      O29    1 S34
CONECT      C11    4 S34  C14  H11 H11A
CONECT      C14    3 C11  N24  C13
CONECT      N24    2 C14  C7
CONECT      C7     3 C9   N24  C2
CONECT      C2     3 C3   C7   H2
CONECT      C13    3 C14  C15  C16
CONECT      C15    3 C13  O32  C12
CONECT      O32    2 C15 HO32
CONECT      C16    3 C13  O27  N25
CONECT      O27    1 C16
CONECT      N25    3 C16  C21  N23
CONECT      C21    4 N25  C20  H21 H21A
CONECT      C20    4 C21  C22  H20 H20A
CONECT      C22    4 C20  C18  C17  H22
CONECT      C18    4 C22  H18 H18A H18B
CONECT      C17    4 C22  H17 H17A H17B
CONECT      N23    2 N25  C12
CONECT      C12    3 C15  N23  C10
CONECT      C10    3 C12  C4   S33
CONECT      C4     3 C10  C1   H4
CONECT      S33    2 C10  C6
CONECT      C6     3 S33  C1   H6
CONECT      C1     3 C4   C6   H1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN26    1 N26
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT     HO32    1 O32
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    321             59
HETNAM     321 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl
HETNAM   2 321 -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothi
HETNAM   3 321 azin-7-yl}methanesulfonamide
FORMUL      321    C22 H24 N4 O6 S3

RESIDUE   322     37
CONECT      C10    3 C9   O2   O3
CONECT      C8     3 N1   S1   S2
CONECT      C9     4 C10  N1   H9   H9A
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C3     3 C4   O1   C14
CONECT      C2     4 C1   O1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C7     4 C6   S1   C11  H7
CONECT      BR1    1 C12
CONECT      BR2    1 C13
CONECT      N1     3 C8   C9   C11
CONECT      S1     2 C8   C7
CONECT      O1     2 C3   C2
CONECT      C11    3 C7   N1   O4
CONECT      C12    3 C5   BR1  C13
CONECT      C13    3 BR2  C12  C14
CONECT      C14    3 C3   C13  O5
CONECT      O2     1 C10
CONECT      S2     1 C8
CONECT      O3     2 C10  HO3
CONECT      O4     1 C11
CONECT      O5     2 C14  HO5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    322             37
HETNAM     322 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-
HETNAM   2 322 thioxo-1,3-thiazolidin-3-yl]acetic acid
FORMUL      322    C14 H13 Br2 N1 O5 S2

RESIDUE   323     53
CONECT      C1     3 C18  C2   C5
CONECT      O1     2 C3   C4
CONECT      N1     3 C12  C16  C17
CONECT      C10    3 C11  C2   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C11  C13
CONECT      C13    3 C12  C3   H13
CONECT      C14    4 N2  H114 H214 H314
CONECT      C15    4 N2  H115 H215 H315
CONECT      C16    4 N1  H116 H216 H316
CONECT      C17    4 N1  H117 H217 H317
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      O2     1 C24
CONECT      N2     3 C14  C15  C7
CONECT      C2     3 C1   C10  C3
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 O2   C23  O3
CONECT      C25    3 C21  O4   H25
CONECT      O3     1 C24
CONECT      C3     3 O1   C13  C2
CONECT      O4     1 C25
CONECT      C4     3 O1   C5   C6
CONECT      C5     3 C1   C4   C9
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H314    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H315    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    323             53
HETSYN     323 5-Carboxy-N,N'-tetramethyl rhodamine
HETNAM     323 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benz
HETNAM   2 323 oate
FORMUL      323    C25 H22 N2 O4

RESIDUE   324     41
CONECT      O24    1 S22
CONECT      S22    4 O24  O23  C25  N21
CONECT      O23    1 S22
CONECT      C25    4 S22  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      N21    3 S22  C17 HN21
CONECT      C17    3 N21  C18  C16
CONECT      C18    3 C17  F20  C13
CONECT      F20    1 C18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  F19  C13
CONECT      F19    1 C14
CONECT      C13    3 C18  C14  C11
CONECT      C11    3 C13  O12  C9
CONECT      O12    1 C11
CONECT      C9     3 C11  C8   C2
CONECT      C8     3 C9   N7   H8
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   N7   N4
CONECT      N7     3 C8   C3   H14
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5  CL10
CONECT     CL10    1 C6
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN21    1 N21
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H14    1 N7
END   
HET    324             41
HETNAM     324 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]
HETNAM   2 324 -2,4-difluorophenyl}propane-1-sulfonamide
FORMUL      324    C17 H14 Cl1 F2 N3 O3 S1

RESIDUE   325     47
CONECT      O30    1 C16
CONECT      C16    3 O30  C17  C13
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  F28  C21
CONECT      F28    1 C22
CONECT      C21    3 C22  N23  C20
CONECT      N23    3 C21  S24 HN23
CONECT      S24    4 N23  C26  O27  O25
CONECT      C26    4 S24  C31  H26 H26A
CONECT      C31    4 C26  H31 H31A H31B
CONECT      O27    1 S24
CONECT      O25    1 S24
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  F29
CONECT      F29    1 C18
CONECT      C13    3 C16  C11  C14
CONECT      C11    3 C13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C10    3 C11  N15  N9
CONECT      N15    3 C10  C14  H16
CONECT      C14    3 C13  N15  H14
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C12  C8   C6
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H16    1 N15
END   
HET    325             47
HETSYN     325 PLX3203
HETNAM     325 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyr
HETNAM   2 325 idin-3-yl)carbonyl]phenyl}ethanesulfonamide
FORMUL      325    C21 H16 F2 N4 O3 S1

RESIDUE   326     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   C17
CONECT      S7     4 C2   O8   O9   O10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      O10    2 S7   H10
CONECT      N11    3 C5   N12  C15
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 N11  C14  O17
CONECT      C17    4 C6  H171 H172 H173
CONECT      O17    2 C15  H17
CONECT      N19    2 N20  C25
CONECT      N20    2 C14  N19
CONECT      C21    4 C13 H211 H212 H213
CONECT      O22    2 C23  H22
CONECT      C23    3 O22  C24  O26
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 N19  C24  C30
CONECT      O26    1 C23
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  S31
CONECT      C30    3 C25  C29  H30
CONECT      S31    4 C29  O32  O33  O34
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      O34    2 S31  H34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 O22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H34    1 O34
END   
HET    326             49
HETSYN     326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PY
HETSYN   2 326 RAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
HETNAM     326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1
HETNAM   2 326 H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
FORMUL      326    C18 H16 N4 O9 S2

RESIDUE   327     28
CONECT      C1     4 C7   C8   N1   H1
CONECT      C2     3 N1   N2   C4
CONECT      C3     3 C4   C6   O1
CONECT      C7     4 C1   O1   H7   H7A
CONECT      C8     4 C1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N1     3 C1   C2   HN1
CONECT      N2     2 C2   HN2
CONECT      C4     3 C2   C3   S1
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      O1     2 C3   C7
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    327             28
HETNAM     327 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-
HETNAM   2 327 5(2H)-imine
FORMUL      327    C10 H14 N2 O1 S1

RESIDUE   328     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     2 C3   N25
CONECT      C9     4 O18  H9   H9A  H9B
CONECT      C10    4 C15  N11  H10 H10A
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  N17  H14
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 C6   N11  O8
CONECT      C19    3 C20  C24  O18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      C24    3 C19  C23  H24
CONECT      N25    1 C7
CONECT      C6     3 C1   C16  C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      N17    3 C14  C23 HN17
CONECT      N11    3 C10  C12  C16
CONECT      O8     1 C16
CONECT      O18    2 C9   C19
CONECT      C23    3 C24  N17  N22
CONECT      N22    2 C21  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN17    1 N17
END   
HET    328             45
HETNAM     328 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carb
HETNAM   2 328 onyl)benzonitrile
FORMUL      328    C19 H20 N4 O2

RESIDUE   329     22
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   O1   C6
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   C8   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N1     2 C5   C8
CONECT      C5     3 N1   N2   C6
CONECT      N2     3 C5   HN2 HN2A
CONECT      C6     3 C2   C5   S1
CONECT      S1     2 C6   C7
CONECT      C7     3 C1   S1   H7
CONECT      C8     4 C3   N1   H8   H8A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    329             22
HETNAM     329 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-a
HETNAM   2 329 mine
FORMUL      329    C8 H10 N2 O1 S1

RESIDUE   32A     36
CONECT      C1     3 C2   C5   O1
CONECT      C2     3 C1   N1   O2
CONECT      C3     3 N2   N3   S1
CONECT      C4     3 C6   C8   O1
CONECT      C5     3 C1   C8   H5
CONECT      C6     2 C4   C7
CONECT      C7     2 C6   C9
CONECT      N1     3 C2   N2   HN1
CONECT      N2     3 C3   N1   HN2
CONECT      N3     3 C3   C10  HN3
CONECT      C9     4 C7   C11  H9   H9A
CONECT      C8     3 C4   C5   H8
CONECT      O2     1 C2
CONECT      C10    4 N3   H10 H10A H10B
CONECT      S1     1 C3
CONECT      O1     2 C1   C4
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    32A             36
HETNAM     32A 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazi
HETNAM   2 32A necarbothioamide
FORMUL      32A    C13 H17 N3 O2 S1

RESIDUE   32D     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H6
CONECT      F7     1 C5
CONECT      C8     3 C4   N9   N34
CONECT      N9     2 C8   C10
CONECT      C10    4 C3   N9   C11  C24
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      C24    3 C10  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  H30
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      N34    3 C8  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H30    1 C30
END   
HET    32D             48
HETNAM     32D (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-p
HETNAM   2 32D yrimidin-5-ylphenyl)-1H-isoindol-3-amine
FORMUL      32D    C24 H16 F3 N5

RESIDUE   32F     34
CONECT      O22    2 C20  H22
CONECT      C20    3 O22  O21  C18
CONECT      O21    1 C20
CONECT      C18    4 C20  O2  H181 H182
CONECT      C8     3 N11  N9   C5
CONECT      N11    3 C8   C10  H11
CONECT      C10    3 N11  O19  C12
CONECT      O19    1 C10
CONECT      C12    3 C10  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N9
CONECT      N9     2 C8   C13
CONECT      C3     3 C2   C5   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C4   O2
CONECT      C4     3 C1   C6   H4
CONECT      O2     2 C18  C1
CONECT      C5     3 C8   C3   C6
CONECT      C6     3 C4   C5   H6
CONECT      H22    1 O22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 N11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    32F             34
HETNAM     32F 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethano
HETNAM   2 32F ic acid
FORMUL      32F    C16 H12 N2 O4

RESIDUE   32G     63
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAN
CONECT      OAB    1 CAX
CONECT      CAE    3 CAY  NBD  HAE
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CAF  CAK  HAG HAGA
CONECT      CAH    4 CAF  CAL  HAH HAHA
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAK    4 CAG  CAY  HAK HAKA
CONECT      CAL    4 CAH  CBC  HAL HALA
CONECT      CAM    4 CAI  NBD  HAM HAMA
CONECT      CAN    4 N9   CAJ  HAN HANA
CONECT      CAO    4 SAW  CBF  HAO HAOA
CONECT      NAS    2 NAT  CAY
CONECT      NAT    2 NAS  NBD
CONECT      NAU    3 CAX  CBF HNAU
CONECT      NAV    3 CAX  CBG HNAV
CONECT      SAW    2 CAO  CBC
CONECT      CAX    3 OAB  NAU  NAV
CONECT      CAY    3 CAE  CAK  NAS
CONECT      CBC    4 CAL  SAW  CBG  HBC
CONECT      NBD    3 CAE  CAM  NAT
CONECT      CBF    4 CAO  NAU  CBG  HBF
CONECT      CBG    4 NAV  CBC  CBF  HBG
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    32G             63
HETNAM     32G (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1
HETNAM   2 32G H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]
HETNAM   3 32G imidazol-2(3H)-one
FORMUL      32G    C21 H30 N10 O1 S1

RESIDUE   32P     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      S1     4 O1   O2   O3   C7
CONECT      O1     2 S1   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C7     4 C5   S1   H71  H72
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      O4     2 C10  C15
CONECT      C14    3 C12  N2   O6
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    3 C15  N1   O5
CONECT      N1     3 C16  C22  HN1
CONECT      O5     1 C16
CONECT      N2     3 C14  C17  HN2
CONECT      O6     1 C14
CONECT      C17    4 N2   C18  C25  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C20  C23 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N1   C21 H221 H222
CONECT      N3     3 C23 HN31 HN32
CONECT      C23    4 C19  N3  H231 H232
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C17  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  F1
CONECT      C29    3 C24  C28  H29
CONECT      F1     1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    32P             74
HETNAM     32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUO
HETNAM   2 32P ROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFO
HETNAM   3 32P NATE
FORMUL      32P    C29 H34 F1 N3 O6 S1

RESIDUE   32S     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SEL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SEL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SEL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32S             24
HETNAM     32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONI
HETNAM   2 32S C ACID
FORMUL      32S    C9 H10 N2 O2 Se1

RESIDUE   32T     24
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  SUL
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      SUL    2 CD2  CZ3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CZ3  HZ2
CONECT      CZ3    3 SUL  CZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    32T             24
HETNAM     32T (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC 
HETNAM   2 32T ACID
FORMUL      32T    C9 H10 N2 O2 S1

RESIDUE   32U     57
CONECT      N13    3 C5  H113 H213
CONECT      C5     4 N13  C14  C33  H5
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      C33    4 C5   C6  H133 H233
CONECT      C6     3 C33  C8   C12
CONECT      C8     3 C6   C9   H8
CONECT      C12    3 C6   C11 H12A
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H13  H23
CONECT      C4     4 N1   C3   H14  H24
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25 H124 H224
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N46  N47
CONECT      N46    3 C21 H146 H246
CONECT      N47    3 C21 H147 H247
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT     H113    1 N13
CONECT     H213    1 N13
CONECT      H5     1 C5
CONECT     H133    1 C33
CONECT     H233    1 C33
CONECT      H8     1 C8
CONECT     H12A    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT     HN23    1 N23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H146    1 N46
CONECT     H147    1 N47
CONECT     H247    1 N47
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H246    1 N46
END   
HET    32U             57
HETNAM     32U D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prol
HETNAM   2 32U inamide
FORMUL      32U    C22 H28 N5 O2 1+

RESIDUE   32W     51
CONECT      O1     1 C3
CONECT      C3     3 O1   N    C4
CONECT      N      3 C3   C2   H
CONECT      C2     4 N    C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      C4     3 C3   C22  C5
CONECT      C22    3 C4   C21  H22
CONECT      C21    3 C22  C7   H21
CONECT      C7     3 C21  C6   N1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 C7   C8   H1
CONECT      C8     3 N1   N3   N2
CONECT      N3     2 C8   C15
CONECT      C15    3 N3   C10  C14
CONECT      C10    3 C15  C9   C11
CONECT      C9     3 C10  N2   H9
CONECT      N2     2 C8   C9
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C12  C20  C17
CONECT      C20    3 C16  C19  H20
CONECT      C19    3 C20  N4   H19
CONECT      N4     2 C19  C18
CONECT      C18    3 N4   C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H      1 N
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H22    1 C22
CONECT      H5     1 C5
CONECT      H21    1 C21
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    32W             51
HETNAM     32W N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)am
HETNAM   2 32W ino]benzamide
FORMUL      32W    C23 H21 N5 O2

RESIDUE   330     51
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C3   N1   O2
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   O5
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C4   C14  C15
CONECT      C14    3 C1   C13  N2
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  C18  N2
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  O3
CONECT      C20    3 C18  C19  H20
CONECT      C21    4 C22  N2  H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O4  H231 H232
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      O2     1 C6
CONECT      O3     2 C19  HO3
CONECT      O5     2 C8   C24
CONECT      C24    4 O5  H241 H242 H243
CONECT      N2     3 C14  C16  C21
CONECT      O4     2 C23  HO4
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO4    1 O4
END   
HET    330             51
HETNAM     330 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROL
HETNAM   2 330 O[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
FORMUL      330    C24 H20 N2 O5

RESIDUE   331     71
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   H36
CONECT      C3     3 C1   C6   F7
CONECT      C4     3 C1   C8   H37
CONECT      C5     3 N2   N9   O10
CONECT      C6     3 C3   C11  H38
CONECT      F7     1 C3
CONECT      C8     3 C4   C11  H39
CONECT      N9     3 C5   C12  C13
CONECT      O10    1 C5
CONECT      C11    3 C6   C8   F14
CONECT      C12    4 N9   C15  H40  H41
CONECT      C13    4 N9   C16  H42  H43
CONECT      F14    1 C11
CONECT      C15    4 C12  C17  H44  H45
CONECT      C16    4 C13  C18  H46  H47
CONECT      C17    3 C15  C19  C20
CONECT      C18    4 C16  C21  H48  H49
CONECT      C19    3 C17  C22  H50
CONECT      C20    3 C17  C23  H51
CONECT      C21    4 C18  C24  H52  H53
CONECT      C22    3 C19  C25  H54
CONECT      C23    3 C20  C25  H55
CONECT      C24    4 C21  C26  H56  H57
CONECT      C25    3 C22  C23  O27
CONECT      C26    4 C24  C28  H58  H59
CONECT      O27    2 C25  C29
CONECT      C28    4 C26  H60  H61  H62
CONECT      C29    4 O27  C30  C31  C32
CONECT      C30    3 C29  O33  O34
CONECT      C31    4 C29  C35  H63  H64
CONECT      C32    4 C29  H65  H66  H67
CONECT      O33    2 C30  H33
CONECT      O34    1 C30
CONECT      C35    4 C31  H69  H70  H71
CONECT      H36    1 N2
CONECT      H37    1 C4
CONECT      H38    1 C6
CONECT      H39    1 C8
CONECT      H40    1 C12
CONECT      H41    1 C12
CONECT      H42    1 C13
CONECT      H43    1 C13
CONECT      H44    1 C15
CONECT      H45    1 C15
CONECT      H46    1 C16
CONECT      H47    1 C16
CONECT      H48    1 C18
CONECT      H49    1 C18
CONECT      H50    1 C19
CONECT      H51    1 C20
CONECT      H52    1 C21
CONECT      H53    1 C21
CONECT      H54    1 C22
CONECT      H55    1 C23
CONECT      H56    1 C24
CONECT      H57    1 C24
CONECT      H58    1 C26
CONECT      H59    1 C26
CONECT      H60    1 C28
CONECT      H61    1 C28
CONECT      H62    1 C28
CONECT      H63    1 C31
CONECT      H64    1 C31
CONECT      H65    1 C32
CONECT      H66    1 C32
CONECT      H67    1 C32
CONECT      H33    1 O33
CONECT      H69    1 C35
CONECT      H70    1 C35
CONECT      H71    1 C35
END   
HET    331             71
HETSYN     331 GW2331
HETNAM     331 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETH
HETNAM   2 331 YL]PHENOXY)-2-METHYLBUTYRIC ACID
FORMUL      331    C27 H36 F2 N2 O4

RESIDUE   332     42
CONECT      C9     4 O10  C11  H9   H9A
CONECT      O10    2 C9   C3
CONECT      C3     3 O10  C4   C2
CONECT      C4     3 C3   C6   S5
CONECT      C6     3 C4   N23  N7
CONECT      N23    3 C6  HN23 HN2A
CONECT      N7     2 C6   C11
CONECT      C8     4 C11  O12  H8   H8A
CONECT      C11    4 C9   N7   C8   H11
CONECT      O12    2 C8   C13
CONECT      C13    3 O12  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C22  C15
CONECT      C22    4 C16  C21  H22 H22A
CONECT      C21    4 C22  N20  H21 H21A
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C15  H19 H19A
CONECT      C15    3 C16  C19  C14
CONECT      C14    3 C13  C15  H14
CONECT      S5     2 C4   C1
CONECT      C1     3 S5   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    332             42
HETNAM     332 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-
HETNAM   2 332 2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
FORMUL      332    C17 H19 N3 O2 S1

RESIDUE   333     42
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    333             42
HETNAM     333 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 333 OXY]PYRIMIDINE
FORMUL      333    C20 H14 N4 O4

RESIDUE   334     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    334             34
HETSYN     334 CRA_9334
HETNAM     334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROM
HETNAM   2 334 O-4-METHYLBENZENOLATE
FORMUL      334    C15 H13 Br1 N4 O1

RESIDUE   335     69
CONECT      C32    4 C33  C1  H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    2 P40  H42
CONECT      O43    1 P40
CONECT      C1     4 C32  C12  C51  N61
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C1A  C1B
CONECT      C1A    3 C13  C2A  H1A
CONECT      C1B    3 C13  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  C17
CONECT      C17    4 C16  F18  F19  P20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      P20    4 C17  O21  O22  O23
CONECT      O21    2 P20  H21
CONECT      O22    2 P20  H22
CONECT      O23    1 P20
CONECT      C51    3 C1   C6A  C6B
CONECT      C6A    3 C51  C53  H6A
CONECT      C6B    3 C51  C54  H6B
CONECT      C55    3 C53  C54  H55
CONECT      C53    3 C6A  C55  H53
CONECT      C54    3 C6B  C55  H54
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H42    1 O42
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
END   
HET    335             69
HETNAM     335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSP
HETNAM   2 335 HONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)MET
HETNAM   3 335 HYLPHOSPHONIC ACID
FORMUL      335    C29 H25 F4 N3 O6 P2

RESIDUE   336     67
CONECT      C1     4 N12  C13  H11  H12
CONECT      C4     4 C6   C13  C33  H4
CONECT      C6     4 C4   C9   H61  H62
CONECT      C9     4 C6   N12  H91  H92
CONECT      N12    3 C1   C9   C65
CONECT      C13    4 C1   C4  H131 H132
CONECT     CL16    1 C19
CONECT      C17    3 C29  C41  H17
CONECT      C19    3CL16  C20  C35
CONECT      C20    3 C19  C42  H20
CONECT      C22    4 C25  C42 H221 H222
CONECT      C25    4 C22  C41 H251 H252
CONECT      C28    3 C35 BR38  C40
CONECT      C29    3 C17  C30 BR37
CONECT      C30    3 C29  N32  H30
CONECT      N32    2 C30  C39
CONECT      C33    4 C4   C39  C40  H33
CONECT      C35    3 C19  C28  H35
CONECT     BR37    1 C29
CONECT     BR38    1 C28
CONECT      C39    3 N32  C33  C41
CONECT      C40    3 C28  C33  C42
CONECT      C41    3 C17  C25  C39
CONECT      C42    3 C20  C22  C40
CONECT      C43    4 C46  C49 H431 H432
CONECT      C46    4 C43  N54 H461 H462
CONECT      C49    4 C43  C51  C61  H49
CONECT      C51    4 C49  C58 H511 H512
CONECT      N54    3 C46  C55  C58
CONECT      C55    3 N54  N56  O57
CONECT      N56    3 C55 H561 H562
CONECT      O57    1 C55
CONECT      C58    4 C51  N54 H581 H582
CONECT      C61    4 C49  C65 H611 H612
CONECT      O64    1 C65
CONECT      C65    3 N12  C61  O64
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H49    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H561    1 N56
CONECT     H562    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
END   
HET    336             67
HETSYN     336 SCH66336
HETNAM     336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,
HETNAM   2 336 6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOE
HETNAM   3 336 THYL}PIPERIDINE-1-CARBOXAMIDE
FORMUL      336    C27 H31 Br2 Cl1 N4 O2

RESIDUE   337     76
CONECT      N1     3 C2   C14  HN1
CONECT      C4     3 C7   C10  C3
CONECT      C5     3 C6   C2   O8
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C4   C6   H7
CONECT      C8     3 C15  C1   H8
CONECT      C10    4 C4   C13  C11  C12
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C15    3 C8   C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 S17  H20 H20A H20B
CONECT      C22    3 C23  C25  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    3 C14  C25  C47
CONECT      C1     3 C8   C18  C76
CONECT      C2     3 N1   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C14    3 N1   C26  O15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C1   H18
CONECT      C23    3 C22  C24  C48
CONECT      C25    3 C22  C26  H25
CONECT      O8     2 C5   C9
CONECT      O15    1 C14
CONECT      N16    3 C6   S17 HN16
CONECT      S17    4 C20  N16  O18  O19
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C47    3 C26  C48  H47
CONECT      C48    3 C23  C47  N49
CONECT      N49    3 C48  C50  N51
CONECT      C50    3 N49  C53  H50
CONECT      N51    2 N49  N52
CONECT      N52    2 N51  C53
CONECT      C53    3 C50  N52  C61
CONECT      C61    3 C53  O62  N75
CONECT      O62    1 C61
CONECT      N75    3 C61  C76 HN75
CONECT      C76    4 C1   N75  H76 H76A
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H47    1 C47
CONECT      H50    1 C50
CONECT     HN75    1 N75
CONECT      H76    1 C76
CONECT     H76A    1 C76
END   
HET    337             76
HETNAM     337 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfon
HETNAM   2 337 yl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-tri
HETNAM   3 337 azole-4-carboxamide
FORMUL      337    C30 H34 N6 O5 S1

RESIDUE   338     32
CONECT      C1     3 C2   C6   O30
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  N12  C13
CONECT      N12    2 C4   C11
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  C23
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C23    3 C15  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  O31
CONECT      O30    2 C1   H30
CONECT      O31    2 C26  H31
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H30    1 O30
CONECT      H31    1 O31
END   
HET    338             32
HETNAM     338 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
FORMUL      338    C17 H11 N1 O3

RESIDUE   339     91
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N9   S12
CONECT      OX     1 CX
CONECT      N1     3 CY   C15  HN1
CONECT      C2     4 CY   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   N7   N8   H6
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     3 C6  HN81 HN82
CONECT      N9     2 CZ   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  S12  H11
CONECT      S12    2 CZ   C11
CONECT      N13    3 C14  C22  H13
CONECT      C14    4 N13  C15  C17  H14
CONECT      C15    3 N1   C14  O16
CONECT      O16    1 C15
CONECT      C17    4 C14  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      N20    3 C21  C31  H20
CONECT      C21    4 N20  C22  C24  H21
CONECT      C22    3 N13  C21  O23
CONECT      O23    1 C22
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    3 N27  N29  O30
CONECT      N29    3 C28 H291 H292
CONECT      O30    1 C28
CONECT      C31    3 N20  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35  C42  H34
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39 BR41
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT     BR41    1 C38
CONECT      C42    4 C34 H421 H422 H423
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    339             91
HETNAM     339 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-(
HETNAM   2 339 (S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)
HETNAM   3 339 -3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
FORMUL      339    C29 H45 Br1 N10 O5 S1

RESIDUE   33A     44
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   C9   C13
CONECT      CL1    1 C2
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   N12 HN10
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C18 HN16
CONECT      C18    3 N16  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    33A             44
HETNAM     33A N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRR
HETNAM   2 33A OLE-2-CARBOXAMIDE
FORMUL      33A    C21 H17 Cl1 N4 O1

RESIDUE   33B     46
CONECT      C1     4 C2   CL1  H1   H1A
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C4   S6   C8
CONECT      S6     4 C6   O61  O62  O63
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   N10
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  S17
CONECT      C17    3 C15  C16  N18
CONECT      S17    4 C16  O71  O72  O73
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C19  CL2  H20 H20A
CONECT      O61    1 S6
CONECT      O62    2 S6  HO62
CONECT      O63    1 S6
CONECT      O71    1 S17
CONECT      O72    2 S17 HO72
CONECT      O73    1 S17
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      CL1    1 C1
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      CL2    1 C20
CONECT      H20    1 C20
CONECT      H1A    1 C1
CONECT     H20A    1 C20
CONECT     HO62    1 O62
CONECT     HO72    1 O72
END   
HET    33B             46
HETNAM     33B 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]ben
HETNAM   2 33B zenesulfonic acid}
FORMUL      33B    C16 H14 Cl2 N4 O8 S2

RESIDUE   33D     21
CONECT      C1     4 O1   C2   HC1  HC2
CONECT      O1     2 C1   H1
CONECT      C3     4 C5   C4   C2   C6
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     4 C1   C3   HC3  HC4
CONECT      C6     4 C3   H61  H62  H63
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      H1     1 O1
CONECT      HC3    1 C2
CONECT      HC4    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    33D             21
HETNAM     33D 3,3-DIMETHYLBUTAN-1-OL
FORMUL      33D    C6 H14 O1

RESIDUE   33F     78
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C25
CONECT      C12    3 C3   C4   O40
CONECT      C13    3 C5   C6   O41
CONECT      C14    3 C7   C8   S48
CONECT      C15    3 C9   C17  N30
CONECT      C16    3 C10  N31  N32
CONECT      C17    3 C15  N34  O36
CONECT      C18    3 C22  N35  O37
CONECT      C19    4 C20  N32  H19 H19A
CONECT      C20    4 C19  N33  H20 H20A
CONECT      C21    4 C22  N32  H21 H21A
CONECT      C22    4 C18  C21  N33  H22
CONECT      C23    4 C26  H23 H23A H23B
CONECT      C24    4 C27  H24 H24A H24B
CONECT      C25    4 C11  N35  H25 H25A
CONECT      C26    4 C23  C27  H26 H26A
CONECT      C27    4 C24  C26  N34  H27
CONECT      C28    4 O40  F42  F43  F44
CONECT      C29    4 O41  F45  F46  F47
CONECT      N30    2 C15  N31
CONECT      N31    2 C16  N30
CONECT      N32    3 C16  C19  C21
CONECT      N33    3 C20  C22  S48
CONECT      N34    3 C17  C27 HN34
CONECT      N35    3 C18  C25 HN35
CONECT      O36    1 C17
CONECT      O37    1 C18
CONECT      O38    1 S48
CONECT      O39    1 S48
CONECT      O40    2 C12  C28
CONECT      O41    2 C13  C29
CONECT      F42    1 C28
CONECT      F43    1 C28
CONECT      F44    1 C28
CONECT      F45    1 C29
CONECT      F46    1 C29
CONECT      F47    1 C29
CONECT      S48    4 C14  N33  O38  O39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     HN34    1 N34
CONECT     HN35    1 N35
END   
HET    33F             78
HETNAM     33F N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)ben
HETNAM   2 33F zyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}
HETNAM   3 33F piperazin-1-yl]pyridazine-3-carboxamide
FORMUL      33F    C29 H30 F6 N6 O6 S1

RESIDUE   33N     44
CONECT      C4     4 C9   C1   H4   H4A
CONECT      C5     3 C10  C2   H5
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C12  H7
CONECT      C8     3 C13  C3   H8
CONECT      C10    3 C5   C15  H10
CONECT      C13    3 C8   C16  H13
CONECT      C15    3 C10  C11  H15
CONECT      C17    3 O19  C18  N14
CONECT      C20    3 C22  C18  H20
CONECT      C21    3 C18  N23  H21
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  N23  H24
CONECT      O19    1 C17
CONECT      C18    3 C17  C20  C21
CONECT      N23    2 C21  C24
CONECT      N14    3 C17  C9  HN14
CONECT      C9     4 C4   N14  H9   H9A
CONECT      C1     4 C4   C3   C2   H1
CONECT      C3     3 C7   C8   C1
CONECT      C16    3 C13  C12  H16
CONECT      C12    3 C7   C16  H12
CONECT      C2     3 C5   C6   C1
CONECT      C11    3 C6   C15  H11
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN14    1 N14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    33N             44
HETSYN     33N N-(3,3-Diphenyl-propyl)-nicotinamide
HETNAM     33N N-(3,3-diphenylpropyl)pyridine-3-carboxamide
FORMUL      33N    C21 H20 N2 O1

RESIDUE   33P     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N7  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4A H5A1 H5A2
CONECT      O4A    2 C5A  PA
CONECT      PA     4 O4A  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      N7     3 C4A  C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O4B  C10  H9
CONECT      O4B    2 PB   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    33P             44
HETNAM     33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-
HETNAM   2 33P YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
FORMUL      33P    C11 H20 N2 O9 P2

RESIDUE   33T     49
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N1   H3   H3A
CONECT      N1     3 C3   C4   C13
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C2   C5   S1
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  CL1
CONECT      CL1    1 C11
CONECT      C12    3 C9   O3   N3
CONECT      O3     1 C12
CONECT      N3     3 C12  HN3 HN3A
CONECT      C13    3 N1   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  F4
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    4 C18  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      F4     1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    33T             49
HETNAM     33T 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl
HETNAM   2 33T ]-2-methylpiperazin-1-yl}sulfonyl)benzamide
FORMUL      33T    C19 H18 Cl1 F4 N3 O3 S1

RESIDUE   33U     66
CONECT      C37    3 C26  C7   H37
CONECT      C26    3 C37  C25  H26
CONECT      C25    3 C26  C34  H25
CONECT      C34    3 C25  C23  H34
CONECT      C23    3 C34  C7   H23
CONECT      C7     3 C37  C23  C8
CONECT      C8     4 C7   C9   C1   H8
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    3 C9   O32  N1
CONECT      O32    1 C10
CONECT      N2     3 C9   HN2 HN2A
CONECT      C1     3 C8   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      N1     3 C10  C14  C11
CONECT      C14    4 N1   C15  C13  H14
CONECT      C15    3 C14  O22  N23
CONECT      O22    1 C15
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 N1   C12  H11 H11A
CONECT      N23    3 C15  C16 HN23
CONECT      C16    4 N23  C17  H16 H16A
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C24  H21
CONECT      C24    3 C21  C27  C19
CONECT      C27    3 C24  N35  N34
CONECT      N35    2 C27 HN35
CONECT      N34    3 C27 HN34 HN3A
CONECT      C19    3 C24  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H37    1 C37
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT      H23    1 C23
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN23    1 N23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN35    1 N35
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    33U             66
HETNAM     33U beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-
HETNAM   2 33U prolinamide
FORMUL      33U    C28 H31 N5 O2

RESIDUE   33Y     56
CONECT      F32    1 C24
CONECT      C24    3 F32  C23  C25
CONECT      C23    3 C24  F26  C22
CONECT      F26    1 C23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C18
CONECT      C18    3 C20  O19  N12
CONECT      O19    1 C18
CONECT      N12    3 C18  C13  C11
CONECT      C13    4 N12  C14 H113 H213
CONECT      C14    4 C13  C27  C28  C9
CONECT      C27    4 C14 H127 H227 H327
CONECT      C28    4 C14 H128 H228 H328
CONECT      C9     3 C14  C5   C8
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C11  C15  C8
CONECT      C15    3 C10  O17  O16
CONECT      O17    2 C15  C29
CONECT      C29    4 O17  C31  C30  H29
CONECT      C31    4 C29 H131 H231 H331
CONECT      C30    4 C29 H130 H230 H330
CONECT      O16    1 C15
CONECT      C8     3 C9   C10  N7
CONECT      N7     3 C8   C4   HN7
CONECT      C4     3 C5   N7   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H328    1 C28
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H29    1 C29
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H331    1 C31
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H330    1 C30
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    33Y             56
HETNAM     33Y 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dime
HETNAM   2 33Y thyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxyla
HETNAM   3 33Y te
FORMUL      33Y    C25 H24 F2 N2 O3

RESIDUE   33Z     82
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C32  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C32    3 C34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C23
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C23    4 P24  C1  H231 H232
CONECT      C1     4 C23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    2 C2  HO14
CONECT      O13    1 C2
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H1     1 C1
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    33Z             82
HETNAM     33Z (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1
HETNAM   2 33Z R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-
HETNAM   3 33Z METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
FORMUL      33Z    C31 H38 N5 O7 P1

RESIDUE   340     40
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    340             40
HETNAM     340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DION
HETNAM   2 340 E
FORMUL      340    C18 H17 N1 O4

RESIDUE   341     16
CONECT      C3     3 C4   C2   F7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   F8
CONECT      C2     3 C3   C1   H2
CONECT      F8     1 C1
CONECT      C9     4 C5   O10  H9   H9A
CONECT      O10    2 C9  HO10
CONECT      F7     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO10    1 O10
END   
HET    341             16
HETNAM     341 (3,5-difluorophenyl)methanol
FORMUL      341    C7 H6 F2 O1

RESIDUE   342     51
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  C27
CONECT      C27    4 C31  N23 H271 H272
CONECT      N23    3 C27  C22  C24
CONECT      C22    4 N23  C21 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C21 H261 H262
CONECT      C21    4 C22  C26  O17  H21
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H21    1 C21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    342             51
HETNAM     342 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1
HETNAM   2 342 -YL)PHENOXY]PIPERIDINE
FORMUL      342    C22 H23 N3 O3

RESIDUE   343     81
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C32  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  O42  C40
CONECT      O42    2 C41 HO42
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C32    3 C34  O33  N31
CONECT      O33    1 C32
CONECT      N31    3 C32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  O23
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HO42    1 O42
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    343             81
HETNAM     343 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1
HETNAM   2 343 -({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPRO
HETNAM   3 343 PYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
FORMUL      343    C30 H36 N5 O9 P1

RESIDUE   344     22
CONECT      N4     2 C9   C6
CONECT      C9     3 N4   N5   H9
CONECT      N5     3 C9   C1   HN5
CONECT      C1     3 N5   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
END   
HET    344             22
HETNAM     344 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      344    C9 H7 N5 O1

RESIDUE   345     48
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S22    4 C15  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26  C30  C39
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      C39    4 C25  C40 H391 H392
CONECT      C40    3 C39  N43  O44
CONECT      N43    3 C40  O45  HN
CONECT      O44    1 C40
CONECT      O45    2 N43  HO
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HN     1 N43
CONECT      HO     1 O45
END   
HET    345             48
HETNAM     345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRA
HETNAM   2 345 HYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE
FORMUL      345    C19 H20 Cl1 N1 O6 S1

RESIDUE   346     54
CONECT      F30    1 C12
CONECT      C12    3 F30  C13  C11
CONECT      C13    3 C12  O25  C8
CONECT      O25    2 C13  C26
CONECT      C26    4 O25  C27  C31  H26
CONECT      C27    4 C26  C29 H272 H271
CONECT      C29    4 C27  O28 H292 H291
CONECT      O28    2 C29  C31
CONECT      C31    4 C26  O28 H312 H311
CONECT      C8     3 C13  C9   H8
CONECT      C9     3 C8   O23  C10
CONECT      O23    2 C9   C24
CONECT      C24    4 O23  C30 H241 H242
CONECT      C30    4 C24 H303 H302 H301
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C14
CONECT      C14    4 C11  C15  N3   H14
CONECT      C15    3 C14  O2   O1
CONECT      O2     1 C15
CONECT      O1     2 C15  H1
CONECT      N3     3 C14  C1   H33
CONECT      C1     3 N3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   C5
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   H12  H11
CONECT      N2     2 C7   H21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H26    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H1     1 O1
CONECT      H33    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H21    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    346             54
HETSYN     346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-F
HETSYN   2 346 LUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACI
HETSYN   3 346 D
HETNAM     346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-
HETNAM   2 346 [(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID
FORMUL      346    C21 H24 F1 N3 O5

RESIDUE   347     63
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C5   HN1
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S1     4 C8   O1   O2   C11
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C11    4 S1   C12 H111 H112
CONECT      C12    4 C11  C13  C16  C22
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C14  C15  C17
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      C17    3 N2   O3   O4
CONECT      O3     1 C17
CONECT      O4     2 C17  C18
CONECT      C18    4 O4   C19  C20  C21
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C18 H211 H212 H213
CONECT      C22    3 C12  O5   N3
CONECT      O5     1 C22
CONECT      N3     3 C22  O6   HN3
CONECT      O6     2 N3   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN3    1 N3
CONECT      HO6    1 O6
END   
HET    347             63
HETNAM     347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}M
HETNAM   2 347 ETHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLA
HETNAM   3 347 TE
FORMUL      347    C22 H31 N3 O6 S1

RESIDUE   348     67
CONECT      N1     3 C3  H1N1 H1N2
CONECT      C3     3 N1   N2   C4
CONECT      N2     2 C3   H2N
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29 H281 H282 H283
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H411 H412 H413
CONECT      C42    4 C18 H421 H422 H423
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2N    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    348             67
HETNAM     348 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-
HETNAM   2 348 3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARB
HETNAM   3 348 OXIMIDAMIDE
FORMUL      348    C27 H34 N4 O2

RESIDUE   349     58
CONECT      O32    1 S30
CONECT      S30    4 O32  O31  N33  C29
CONECT      O31    1 S30
CONECT      N33    3 S30  C34  C37
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 N33  C36  H37 H37A
CONECT      C29    3 S30  C28  C24
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  N22  H23 H23A
CONECT      N22    3 C23  C21 HN22
CONECT      C21    3 N22  N20  C5
CONECT      N20    2 C21  C8
CONECT      C8     3 N20  N7   N9
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   H6
CONECT      C5     3 C21  C6   C2
CONECT      C2     4 C5   F4   F3   F1
CONECT      F4     1 C2
CONECT      F3     1 C2
CONECT      F1     1 C2
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C18    3 C13  C19  C17
CONECT      C19    3 C10  C18  H19
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 N14  C17  O16
CONECT      O16    1 C15
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN22    1 N22
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT      H17    1 C17
END   
HET    349             58
HETNAM     349 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(tri
HETNAM   2 349 fluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol
HETNAM   3 349 -2-one
FORMUL      349    C24 H21 F3 N6 O3 S1

RESIDUE   34A     20
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    34A             20
HETNAM     34A 3,4-DIMETHYLANILINE
FORMUL      34A    C8 H11 N1

RESIDUE   34B     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      HB3    1 B3
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB8    1 B8
CONECT      HB9    1 B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    34B             42
HETNAM     34B 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE
FORMUL      34B    C8 H20 B10 N4

RESIDUE   34C     28
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5   O1
CONECT      C7     4 C3   C8  HC71 HC72
CONECT      C8     3 C7   O2   O3
CONECT      C9     4 C10  O1  HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O1     2 C6   C9
CONECT      O2     1 C8
CONECT      O3     2 C8   HXT
CONECT     HC21    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HXT    1 O3
END   
HET    34C             28
HETNAM     34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID
FORMUL      34C    C11 H13 Cl1 O3

RESIDUE   34D     17
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C1     3 C2   C6   C
CONECT      C6     3 C5   C1   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HA
CONECT      O5     2 C5   H5
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 O2
CONECT      H5     1 O5
END   
HET    34D             17
HETNAM     34D 3,5-DIHYDROXYBENZOATE
FORMUL      34D    C7 H6 O4

RESIDUE   34F     31
CONECT      C1     3 N1   O1   H1
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 C8
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      CL2    1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C6   PA1  H4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 CL1  C7   C9
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  HP1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    1 PA1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
END   
HET    34F             31
HETNAM     34F (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PRO
HETNAM   2 34F PYL}PHOSPHONIC ACID
FORMUL      34F    C10 H12 Cl2 N1 O5 P1

RESIDUE   34H     23
CONECT      O4     2 C2   H4
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      O3     2 C7   HO3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 O4   C3   C1   H2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 O4
CONECT      H2     1 C2
END   
HET    34H             23
HETNAM     34H (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
FORMUL      34H    C9 H10 O4

RESIDUE   34I     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   N10  O26
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  H17
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      C25    2 C18  N27
CONECT      O26    1 C9
CONECT      N27    1 C25
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     HN21    1 N21
END   
HET    34I             41
HETNAM     34I N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2
HETNAM   2 34I -oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
FORMUL      34I    C18 H14 N6 O2 S1

RESIDUE   34M     48
CONECT      S1     2 C2   C25
CONECT      C2     4 S1   C5   H2   H2A
CONECT      C5     3 C2   N6   O9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   C10
CONECT      N8     2 C7   O9
CONECT      O9     2 C5   N8
CONECT      C10    3 C7   C11  C18
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C16  O20
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C10  C16  H18
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C25    3 S1   N26  N29
CONECT      N26    3 C25  C27  C34
CONECT      C27    3 N26  N28  C30
CONECT      N28    2 C27  N29
CONECT      N29    2 C25  N28
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C34    3 N26  C35  C42
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C40  O44
CONECT      C40    3 C39  C42  H40
CONECT      C42    3 C34  C40  H42
CONECT      O44    2 C39  C45
CONECT      C45    4 O44  H45 H45A H45B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    34M             48
HETNAM     34M 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4
HETNAM   2 34M H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
FORMUL      34M    C20 H19 N5 O3 S1

RESIDUE   34N     52
CONECT      C5     3 C6   C10  S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C11  C9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 C12  N14  H13 H13A
CONECT      C15    3 C17  N14  O16
CONECT      C17    3 C15  C22  C18
CONECT      C20    3 C21  C23  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 F29  C27  C30
CONECT      F29    1 C28
CONECT      C27    3 C26  C28  H27
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C25  H31
CONECT      C25    3 C26  C31  C11
CONECT      C11    4 C8   C25  C12  H11
CONECT      C9     3 C8   C10  H9
CONECT      S2     4 C5   O3   O4   C1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      N14    3 C13  C15 HN14
CONECT      O16    1 C15
CONECT      C23    2 C20  N24
CONECT      N24    1 C23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    34N             52
HETNAM     34N 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl
HETNAM   2 34N )phenyl]propyl}benzamide
FORMUL      34N    C24 H21 F1 N2 O3 S1

RESIDUE   34O     38
CONECT      C8     4 O7   O9   H8   H8A
CONECT      C10    3 C3   N14  O11
CONECT      C6     3 C5   C1   O7
CONECT      C5     3 C6   C4   O9
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C10  C4   C2
CONECT      F25    1 C19
CONECT      C19    3 F25  C20  C18
CONECT      C20    3 C19  O23  C21
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  C16
CONECT      C16    4 C17  S15  H16 H16A
CONECT      S15    2 C16  C12
CONECT      C12    3 S15  N13  O11
CONECT      N13    2 C12  N14
CONECT      N14    2 C10  N13
CONECT      O11    2 C10  C12
CONECT      O7     2 C8   C6
CONECT      O9     2 C8   C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    34O             38
HETNAM     34O 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)s
HETNAM   2 34O ulfanyl]-1,3,4-oxadiazole
FORMUL      34O    C17 H13 F1 N2 O4 S1

RESIDUE   34P     64
CONECT      C16    3 O17  C18  N15
CONECT      O17    1 C16
CONECT      C18    4 C16  C21  N19  H18
CONECT      C21    4 C18  C22 H211 H212
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      N19    3 C18  C20 HN19
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    3 C20  O32  O31
CONECT      O32    2 C30 HO32
CONECT      O31    1 C30
CONECT      N15    3 C16  C11  C14
CONECT      C11    4 N15  C9   C12  H11
CONECT      C9     3 C11  O10  N8
CONECT      O10    1 C9
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N15  C13 H141 H142
CONECT      C1     3 C2   S5   H1
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C7
CONECT      S5     2 C1   C4
CONECT      C6     3 C2   N28  N29
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C9   C7   HN8
CONECT      N28    2 C6  HN28
CONECT      N29    3 C6  H291 H292
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HO32    1 O32
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    34P             64
HETNAM     34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMIN
HETNAM   2 34P O(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      34P    C21 H32 N6 O4 S1

RESIDUE   34Q     46
CONECT      N1     3 C10  C1   C9
CONECT      N3     3 C3   HN3 HN3A
CONECT      C4     3 C2   O1   N2
CONECT      C5     4 C6   N2   H5   H5A
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C8   N2   H7   H7A
CONECT      C8     4 C6   C7   H8   H8A
CONECT      C10    3 N1   C17  O2
CONECT      C13    3 N5   C14  C12
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C10  C18  N4
CONECT      O2     1 C10
CONECT      C18    3 C17  N5   H18
CONECT      N5     2 C13  C18
CONECT      C14    3 C13  C15  N4
CONECT      N4     2 C17  C14
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  H11
CONECT      C1     4 N1   C2   H1   H1A
CONECT      C2     4 C4   C1   C3   H2
CONECT      C3     4 N3   C2   C9   H3
CONECT      C9     4 N1   C3   H9   H9A
CONECT      O1     1 C4
CONECT      N2     3 C4   C5   C7
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    34Q             46
HETNAM     34Q (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylc
HETNAM   2 34Q arbonyl)pyrrolidin-3-amine
FORMUL      34Q    C18 H21 N5 O2

RESIDUE   34R     67
CONECT      O30    1 C16
CONECT      C16    3 O30  C15  N17
CONECT      C15    3 C16  C14  H1
CONECT      C14    3 C15  C13  H2
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H3   H4   H5
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H6   H7   H8
CONECT      C06    3 C07  C05  H9
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H10  H11
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H12
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H13  H14
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H15  H16
CONECT      C31    3 C13  C05  H17
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C22  H18
CONECT      C22    3 C19  C40  C21
CONECT      C40    3 C22  C38  H19
CONECT      C38    3 C40  C37  H20
CONECT      C37    3 C38  C23  H21
CONECT      C23    3 C37  C21  H22
CONECT      C21    3 C22  C23  C20
CONECT      C20    4 N17  C21  C24  H23
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  H25
CONECT      C27    3 C26  C28  H26
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  H28
CONECT      H1     1 C15
CONECT      H2     1 C14
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C06
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C32
CONECT      H13    1 N35
CONECT      H14    1 N35
CONECT      H15    1 N01
CONECT      H16    1 N01
CONECT      H17    1 C31
CONECT      H18    1 C19
CONECT      H19    1 C40
CONECT      H20    1 C38
CONECT      H21    1 C37
CONECT      H22    1 C23
CONECT      H23    1 C20
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H26    1 C27
CONECT      H27    1 C28
CONECT      H28    1 C29
END   
HET    34R             67
HETSYN     34R (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 34R thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1
HETSYN   3 34R -one
HETNAM     34R (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 34R hoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-
HETNAM   3 34R en-1-one
FORMUL      34R    C30 H28 N6 O3

RESIDUE   34S     67
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C22  H1
CONECT      C22    3 C19  C40  C21
CONECT      C40    3 C22  C38  H2
CONECT      C38    3 C40  C37  H3
CONECT      C37    3 C38  C23  H4
CONECT      C23    3 C37  C21  H5
CONECT      C21    3 C22  C23  C20
CONECT      C20    4 N17  C21  C24  H6
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C24  C26  H7
CONECT      C26    3 C25  C27  H8
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C24  C28  H11
CONECT      C15    3 C16  C14  H12
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H14  H15  H16
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H17  H18  H19
CONECT      C06    3 C07  C05  H20
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H21  H22
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H23
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H24  H25
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H26  H27
CONECT      C31    3 C13  C05  H28
CONECT      H1     1 C19
CONECT      H2     1 C40
CONECT      H3     1 C38
CONECT      H4     1 C37
CONECT      H5     1 C23
CONECT      H6     1 C20
CONECT      H7     1 C25
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C06
CONECT      H21    1 C04
CONECT      H22    1 C04
CONECT      H23    1 C32
CONECT      H24    1 N35
CONECT      H25    1 N35
CONECT      H26    1 N01
CONECT      H27    1 N01
CONECT      H28    1 C31
END   
HET    34S             67
HETSYN     34S (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 34S thoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1
HETSYN   3 34S -one
HETNAM     34S (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 34S hoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-
HETNAM   3 34S en-1-one
FORMUL      34S    C30 H28 N6 O3

RESIDUE   34T     27
CONECT      S      4 HS   O1   C8   O2
CONECT      HS     1 S
CONECT      O1     1 S
CONECT      C1     4 C2   N    H1   H1A
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H10 H10A H10B
CONECT      N      3 C1   C9   HN
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      O2     1 S
END   
HET    34T             27
HETNAM     34T (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroqui
HETNAM   2 34T noline
FORMUL      34T    C10 H13 N1 O2 S1

RESIDUE   34X     37
CONECT      FAP    1 CAO
CONECT      CAO    3 FAP  CAN  CAC
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAA  HAM
CONECT      CAA    3 CAM  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAO  CAB  NAD
CONECT      NAD    3 CAC  CAE  HAD
CONECT      CAE    3 NAD  OAQ  NAF
CONECT      OAQ    1 CAE
CONECT      NAF    3 CAE  NAG  HAF
CONECT      NAG    3 NAF  CAH  CAR
CONECT      CAH    3 NAG  CAI  HAH
CONECT      CAR    3 NAG  NAW  NAS
CONECT      NAW    3 CAR HAW1 HAW2
CONECT      NAS    2 CAR  CAI
CONECT      CAI    3 CAH  NAS  CAJ
CONECT      CAJ    3 CAI  CAK  CAT
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAV    3 CAL  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAJ  CAU  HAT
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 NAD
CONECT      HAF    1 NAF
CONECT      HAH    1 CAH
CONECT     HAW1    1 NAW
CONECT     HAW2    1 NAW
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAL    1 CAL
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
END   
HET    34X             37
HETNAM     34X 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)URE
HETNAM   2 34X A
FORMUL      34X    C16 H14 F1 N5 O1

RESIDUE   34Z     15
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   CL3  C2
CONECT      CL3    1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O2   O1
CONECT      O2     1 C
CONECT      O1     2 C    H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    34Z             15
HETNAM     34Z 3,4-dichlorobenzoate
FORMUL      34Z    C7 H4 Cl2 O2

RESIDUE   351     67
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C6   C10  C40
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C39
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 C15  C17  C38
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C38
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  O31
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C38    3 C16  C20  H38
CONECT      C39    3 C12  C15  C40
CONECT      C40    3 C9   C39  H40
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    351             67
HETNAM     351 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridi
HETNAM   2 351 n-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
FORMUL      351    C33 H27 N5 O2

RESIDUE   352     40
CONECT      C1     4 C2   C13  O20  C21
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     3 C4   C8   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      N9     3 C10  C11  HN9
CONECT      C10    4 C8   N9   C19  H10
CONECT      C11    3 N9   S12  N15
CONECT      S12    2 C11  C13
CONECT      C13    4 C1   S12  C14  C17
CONECT      C14    3 C13  N15  O16
CONECT      N15    2 C11  C14
CONECT      O16    1 C14
CONECT      C17    4 C13  H17 H17A H17B
CONECT      F18    1 C5
CONECT      C19    4 C10  H19 H19A H19B
CONECT      O20    2 C1  HO20
CONECT      C21    4 C1   H21 H21A H21B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    352             40
HETNAM     352 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydro
HETNAM   2 352 xy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
FORMUL      352    C15 H19 F1 N2 O2 S1

RESIDUE   353     55
CONECT      C1     3 C5   C10  H1
CONECT      C2     3 C6   C10  H2
CONECT      C3     3 C4   C11  H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C1   C14  H5
CONECT      C6     3 C2   C14  H6
CONECT      C7     3 C9   C13  H7
CONECT      C8     3 C11  C15  H8
CONECT      C9     3 C7   N26  H9
CONECT      C10    3 C1   C2   N27
CONECT      C11    3 C3   C8   N29
CONECT      C12    3 C4   C15  O32
CONECT      C13    3 C7   C16  O32
CONECT      C14    3 C5   C6   F34
CONECT      C15    3 C8   C12  F35
CONECT      C16    3 C13  C17 CL36
CONECT      C17    3 C16  N26  N28
CONECT      C18    3 C19  C21  H18
CONECT      C19    3 C18  N27  H19
CONECT      C20    3 C21  C22  C23
CONECT      C21    3 C18  C20  O33
CONECT      C22    3 C20  N27  O30
CONECT      C23    3 C20  N29  O31
CONECT      C24    4 C25  H24 H24A H24B
CONECT      C25    4 C24  O33  H25 H25A
CONECT      N26    2 C9   C17
CONECT      N27    3 C10  C19  C22
CONECT      N28    3 C17 HN28 HN2A
CONECT      N29    3 C11  C23 HN29
CONECT      O30    1 C22
CONECT      O31    1 C23
CONECT      O32    2 C12  C13
CONECT      O33    2 C21  C25
CONECT      F34    1 C14
CONECT      F35    1 C15
CONECT     CL36    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
END   
HET    353             55
HETNAM     353 N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl
HETNAM   2 353 }-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine
HETNAM   3 353 -3-carboxamide
FORMUL      353    C25 H19 Cl1 F2 N4 O4

RESIDUE   354     57
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  C8
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      S9     4 C6   O91  O9   N10
CONECT      O91    2 S9   H91
CONECT      O9     2 S9   HO9
CONECT      N10    3 S9   C11  H10
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  C17
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C14  O17  N    H17
CONECT      O17    2 C17  H1
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OT
CONECT      O      2 C    HO
CONECT      OT     1 C
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   HO4
CONECT      N3     2 C2   C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 O91
CONECT      HO9    1 O9
CONECT      H10    1 N10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H1     1 O17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    354             57
HETNAM     354 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROX
HETNAM   2 354 Y)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-G
HETNAM   3 354 LUTAMIC ACID
FORMUL      354    C20 H23 N5 O8 S1

RESIDUE   356     63
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   C6
CONECT      C3     3 C1   N7   N8
CONECT      C4     3 C1   N9   O10
CONECT      C5     3 N2   N7   N11
CONECT      C6     4 N2   C12  H61  H62
CONECT      N7     2 C3   C5
CONECT      N8     3 C3   C13  C14
CONECT      N9     3 C4   C13  C15
CONECT      O10    1 C4
CONECT      N11    3 C5   C16  C17
CONECT      C12    2 C6   C18
CONECT      C13    3 N8   N9   O19
CONECT      C14    4 N8  H141 H142 H143
CONECT      C15    4 N9   C20 H151 H152
CONECT      C16    4 N11  C21 H161 H162
CONECT      C17    4 N11  C22 H171 H172
CONECT      C18    2 C12  C23
CONECT      O19    1 C13
CONECT      C20    3 C15  N24  N25
CONECT      C21    4 C16  C26  N27  H21
CONECT      C22    4 C17  C26 H221 H222
CONECT      C23    4 C18 H231 H232 H233
CONECT      N24    2 C20  C28
CONECT      N25    2 C20  C29
CONECT      C26    4 C21  C22 H261 H262
CONECT      N27    3 C21 H271 H272
CONECT      C28    3 N24  C30  C31
CONECT      C29    3 N25  C30  C32
CONECT      C30    3 C28  C29  C33
CONECT      C31    3 C28  C34  H31
CONECT      C32    4 C29 H321 H322 H323
CONECT      C33    3 C30  C35  H33
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    356             63
HETNAM     356 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl
HETNAM   2 356 -1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-pur
HETNAM   3 356 ine-2,6-dione
FORMUL      356    C25 H28 N8 O2

RESIDUE   357     52
CONECT      C2     3 C3   O8   N1
CONECT      C3     3 C2   C4   N1'
CONECT      C4     3 C3   C5   C7'
CONECT      C5     3 C4   C10  C6
CONECT      O8     1 C2
CONECT      C10    4 C5   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C1'    3 C7'  C6B  C2B
CONECT      C7'    4 C4   C1' H7'1 H7'2
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   H71  H72  H73
CONECT      N1     3 C2   C6   HN1
CONECT      N1'    3 C3   C6'  C2'
CONECT      C6'    4 N1' H6'1 H6'2 H6'3
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O4' H3'1 H3'2
CONECT      O4'    2 C3'  C5'
CONECT      C5'    4 O4' H5'1 H5'2 H5'3
CONECT      C6B    3 C1'  C5B  H6'
CONECT      C5B    3 C6B  C4'  H5'
CONECT      C4'    3 C5B  C3B  H4'
CONECT      C3B    3 C4'  C8'  C2B
CONECT      C8'    4 C3B H8'1 H8'2 H8'3
CONECT      C2B    3 C1'  C3B  H2'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT      H6'    1 C6B
CONECT      H5'    1 C5B
CONECT      H4'    1 C4'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H2'    1 C2B
END   
HET    357             52
HETNAM     357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-M
HETNAM   2 357 ETHYLBENZYL)PYRIDIN-2(1H)-ONE
FORMUL      357    C20 H28 N2 O2

RESIDUE   358     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL2  C6
CONECT      CL2    1 C5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   C11
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F1   C20
CONECT      F1     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  F2
CONECT      F2     1 C21
CONECT      C22    4 C13  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N2  H241 H242
CONECT      N2     3 C24  C25  HN2
CONECT      C25    4 N2   C26 H251 H252
CONECT      C26    4 C22  C25 H261 H262
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN2    1 N2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    358             55
HETNAM     358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERID
HETNAM   2 358 IN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
FORMUL      358    C26 H22 Cl2 F2 N2 O1

RESIDUE   359     89
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C19    4 C18  C2   H19 H19A
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25  H21 H21A
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   HN3 HN3A
CONECT      C1     4 C5   C28  H1   H1A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H9   H9A
CONECT      C8     4 C9   H8   H8A  H8B
CONECT      N2     3 C26  HN2 HN2A
CONECT      C13    3 C12  C6   H13
CONECT      C12    3 C13  C3   H12
CONECT      C3     3 C12  C4   N7
CONECT      C4     3 C3   C27  C28
CONECT      C27    3 C4   C6   H27
CONECT      C6     3 C13  C27  O6
CONECT      N7     3 C3   C29  HN7
CONECT      C29    3 N7   C28  H29
CONECT      C28    3 C1   C4   C29
CONECT      O6     2 C6   C7
CONECT      C7     4 O6   C32  H7   H7A
CONECT      C11    3 C10  C33  H11
CONECT      C10    3 C11  C31  H10
CONECT      C31    3 C10  C32  H31
CONECT      C32    3 C7   C31  C30
CONECT      C30    3 C32  C33  H30
CONECT      C33    3 C11  C30  C34
CONECT      C34    3 C33  O8   O7
CONECT      O8     2 C34  HO8
CONECT      O7     1 C34
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      HO8    1 O8
END   
HET    359             89
HETNAM     359 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)
HETNAM   2 359 methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfo
HETNAM   3 359 nylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic
HETNAM   4 359  acid
FORMUL      359    C34 H39 N7 O8 S1

RESIDUE   35A     65
CONECT      C      3 C1   C4   C17
CONECT      C1     3 C    C15  H1
CONECT      C2     3 C3   C8   H2
CONECT      C3     3 C2   C5   H3
CONECT      O      2 C4   C25
CONECT      C4     4 C    O    H41  H42
CONECT      C5     3 C3   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C25  C27  N28
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C12  C16 H111 H112
CONECT      C12    4 C11  C13  C24  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 C1   C16  N
CONECT      C16    4 C11  C15 H161 H162
CONECT      N      2 C15  C18
CONECT      C17    3 C    C18  H17
CONECT      C18    3 N    C17  N19
CONECT      N19    3 C18  S    C23
CONECT      S      4 N19  C20  O21  O22
CONECT      C20    4 S   H201 H202 H203
CONECT      O21    1 S
CONECT      O22    1 S
CONECT      C23    4 N19 H231 H232 H233
CONECT      C24    4 C12 H241 H242 H243
CONECT      C25    3 O    C7   O26
CONECT      O26    1 C25
CONECT      C27    4 C7  H271 H272 H273
CONECT      N28    3 C7  H281 H282
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 N28
CONECT     H282    1 N28
END   
HET    35A             65
HETNAM     35A N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRI
HETNAM   2 35A CYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXA
HETNAM   3 35A EN-19-YL]-N-METHYLMETHANESULFONAMIDE
FORMUL      35A    C24 H33 N3 O4 S1

RESIDUE   35B     54
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      C2     3 N1   O1   N2
CONECT      C3     3 C4   C8   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      N1     3 C1   C2   HN
CONECT      C7     3 C6   C8   C9
CONECT      O1     1 C2
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  S1
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  S1
CONECT      C13    3 C12  O2   O3
CONECT      C14    4 C15  O4   H14 H14A
CONECT      C15    3 C14  O5   O6
CONECT      C16    4 C17  C21  N2   H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      N2     3 C2   C3   C16
CONECT      S1     2 C9   C12
CONECT      O2     2 C13  HO2
CONECT      O3     1 C13
CONECT      O4     2 C11  C14
CONECT      O5     2 C15  HO5
CONECT      O6     1 C15
CONECT      BR1    1 C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HO2    1 O2
CONECT      HO5    1 O5
CONECT      H1B    1 C1
CONECT      HN     1 N1
END   
HET    35B             54
HETNAM     35B 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarba
HETNAM   2 35B moyl)amino]phenyl}thiophene-2-carboxylic acid
FORMUL      35B    C21 H23 Br1 N2 O6 S1

RESIDUE   35C     14
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL10
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      CL9    1 C3
CONECT     CL10    1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    35C             14
HETNAM     35C 3,5-dichlorobenzene-1,2-diol
FORMUL      35C    C6 H4 Cl2 O2

RESIDUE   35F     42
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   C3
CONECT      C10    3 C15  C11  C9
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C1   N21  N18
CONECT      C20    3 N21  N19  H20
CONECT      C22    3 C24  O23  N16
CONECT      C24    3 C22  O28  C25
CONECT      C26    3 C27  C25  H26
CONECT      O23    1 C22
CONECT      O28    2 C24  C27
CONECT      C27    3 C26  O28  H27
CONECT      C25    3 C24  C26  H25
CONECT      N16    3 C22  C12 HN16
CONECT      C12    3 C13  N16  C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C13  C15  H14
CONECT      C9     3 C5   C10  N8
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8  H141
CONECT      C3     3 C6   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C4   C17  C2
CONECT      N21    2 C17  C20
CONECT      N19    3 C20  N18 HN19
CONECT      N18    2 C17  N19
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN19    1 N19
CONECT     H141    1 N7
END   
HET    35F             42
HETNAM     35F N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}
HETNAM   2 35F furan-2-carboxamide
FORMUL      35F    C20 H14 N6 O2

RESIDUE   35G     35
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    35G             35
HETNAM     35G GUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      35G    C10 H12 N5 O7 P1

RESIDUE   35I     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C19
CONECT      N03    3 C02  N04  C12
CONECT      N04    2 N03  C05
CONECT      C05    3 N04  C06  H1
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H2
CONECT      C08    3 C07  C09  H3
CONECT      C09    3 C08  C10  H4
CONECT      C10    3 C09  C11  H5
CONECT      C11    3 C06  C10  C12
CONECT      C12    4 N03  C11  C13  H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 C13  C15  H9   H10
CONECT      C15    4 C14  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 C02  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  C39
CONECT      C22    3 C21  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H13  H14  H15
CONECT      C25    3 C22  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  H16  H17  H18
CONECT      C28    3 C25  C29  H19
CONECT      C29    3 C28  C30  C39
CONECT      C30    4 C29  C31  H20  H21
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  N33  H22
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H23  H24
CONECT      N36    2 C34  C37
CONECT      C37    3 C31  N36  N38
CONECT      N38    3 C37  H25  H26
CONECT      C39    3 C21  C29  H27
CONECT      H1     1 C05
CONECT      H2     1 C07
CONECT      H3     1 C08
CONECT      H4     1 C09
CONECT      H5     1 C10
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C32
CONECT      H23    1 N35
CONECT      H24    1 N35
CONECT      H25    1 N38
CONECT      H26    1 N38
CONECT      H27    1 C39
END   
HET    35I             66
HETSYN     35I (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 35I thoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1
HETSYN   3 35I H)-yl)prop-2-en-1-one
HETNAM     35I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 35I hoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin
HETNAM   3 35I -2(1H)-yl]prop-2-en-1-one
FORMUL      35I    C27 H27 F3 N6 O3

RESIDUE   35Y     22
CONECT      O1     1 C7
CONECT      O      1 C
CONECT      N3     3 C6   C7   HN3
CONECT      C      3 O    CA   OXT
CONECT      N4     2 N5   C8
CONECT      CA     4 C    C6   N    HA
CONECT      N5     2 N4   N6
CONECT      C6     4 N3   CA   H6   H6A
CONECT      N6     2 N5   N7
CONECT      C7     3 O1   N3   C8
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N4   C7   N7
CONECT      N      3 CA   H    H2
CONECT      HN3    1 N3
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    35Y             22
HETNAM     35Y 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine
FORMUL      35Y    C5 H8 N6 O3

RESIDUE   361     36
CONECT      F21    1 C5
CONECT      C5     3 F21  C6   C4
CONECT      C6     3 C5   F27  C1
CONECT      F27    1 C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C9
CONECT      C2     3 C3   F22  C1
CONECT      F22    1 C2
CONECT      C1     3 C6   C2   H1
CONECT      C9     4 C3   C14  C10  H9
CONECT      C14    4 C9   N23  C13  H14
CONECT      N23    3 C14 HN23 HN2A
CONECT      C13    4 C14  N12  H13 H13A
CONECT      N12    3 C13  C29  C11
CONECT      C29    3 N12  C19  C23
CONECT      C19    3 C29  N18  C20
CONECT      N18    2 C19  C11
CONECT      C11    3 N12  N18  C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C29  C22  H23
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    361             36
HETNAM     361 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimi
HETNAM   2 361 dazo[1,2-a:4,5-c']dipyridin-7-amine
FORMUL      361    C16 H13 F3 N4

RESIDUE   364     49
CONECT      CAM    3 CAI  CAV  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAW
CONECT      CAW    3 CAV  CAS  CAO
CONECT      CAS    3 CAW  CAX  HAS
CONECT      CAO    3 CAW  CAK  HAO
CONECT      CAK    3 CAO  CAP  HAK
CONECT      CAP    3 CAK  CAX  HAP
CONECT      CAX    3 CAS  CAP  CAY
CONECT      CAY    3 CAX  CAT  CAQ
CONECT      CAT    3 CAY  NAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  NAZ  HAR
CONECT      NAZ    3 CAT  CAR  CAU
CONECT      CAU    4 NAZ  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    2 PBC HOAF
CONECT      OAG    2 PBC HOAG
CONECT      OAB    1 PBC
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
CONECT     HOAC    1 OAC
END   
HET    364             49
HETSYN     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-P
HETSYN   2 364 YRIDINIUM
HETNAM     364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRID
HETNAM   2 364 INIUM
FORMUL      364    C19 H20 N1 O7 P2 1+

RESIDUE   365     66
CONECT      O3P    2 P   HOP3
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C17  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O19
CONECT      C17    4 C10  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      O19    2 C16  C20
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22 HO23
CONECT      O2P    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HO23    1 O23
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
END   
HET    365             66
HETSYN     365 3-AMINOMETHYL-7-(3-HYDROXY-PROPOXY)-3H-BENZO[C][1,2]OXA
HETSYN   2 365 BOROL-1-OL modified adenosine
HETNAM     365 [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-y
HETNAM   2 365 l)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuida
HETNAM   3 365 bicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.
HETNAM   4 365 0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphat
HETNAM   5 365 e
FORMUL      365    C21 H27 B1 N6 O10 P1 1-

RESIDUE   367     51
CONECT      C01    3 C02  C06  C10
CONECT      C02    3 C01  C03  N20
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  C13
CONECT      C10    3 C01  C11  H10
CONECT      C11    3 C10  C14  C17
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      C17    3 C11  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      N20    3 C02  C21  H20
CONECT      C21    3 N20  O22  C27
CONECT      O22    1 C21
CONECT      C27    3 C21  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S36
CONECT      C32    3 C27  C31  H32
CONECT      S36    4 C31  O38  O42  O43
CONECT      O38    2 S36  C44
CONECT      O42    1 S36
CONECT      O43    1 S36
CONECT      C44    4 O38  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  H47
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H20    1 N20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 O47
END   
HET    367             51
HETNAM     367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}
HETNAM   2 367 AMINO)CARBONYL]BENZENESULFONATE
FORMUL      367    C21 H21 N3 O5 S1

RESIDUE   368     49
CONECT      C01    3 C02  C06  B07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      B07    3 C01  O08  O11
CONECT      O08    2 B07  C09
CONECT      C09    4 O08  C10 H091 H092
CONECT      C10    4 C09  O11  C27  H10
CONECT      O11    2 B07  C10
CONECT      C12    4 C04  C13  O18  H12
CONECT      C13    4 C12  NP4 H131 H132
CONECT      NP4    3 C13  C15  HP4
CONECT      C15    3 NP4  NP6  NP7
CONECT      NP6    3 C15 HP61 HP62
CONECT      NP7    2 C15  HP7
CONECT      O18    2 C12  C19
CONECT      C19    3 O18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  NP5  H24
CONECT      NP5    2 C24  C26
CONECT      C26    3 C21  NP5  H26
CONECT      C27    4 C10  O28 H271 H272
CONECT      O28    2 C27  H28
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HP4    1 NP4
CONECT     HP61    1 NP6
CONECT     HP62    1 NP6
CONECT      HP7    1 NP7
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 O28
END   
HET    368             49
HETNAM     368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROX
HETNAM   2 368 YMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINAT
HETNAM   3 368 E
FORMUL      368    C18 H21 B1 N4 O5

RESIDUE   369     45
CONECT      C10    3 C9   O2   C17
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C18  H23
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   C7
CONECT      O1     2 C6   HO1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C4   C8
CONECT      O2     2 C10  C11
CONECT      C11    3 C12  O2   C16
CONECT      C14    3 C13  C15  O3
CONECT      O3     2 C14  HO3
CONECT      C16    3 C15  C11  H16
CONECT      C17    3 C10  C2   C18
CONECT      C18    3 C19  C23  C17
CONECT      C20    3 C19  C21  H20
CONECT      O4     2 C22  HO4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      HO4    1 O4
END   
HET    369             45
HETNAM     369 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphth
HETNAM   2 369 alen-2-ol
FORMUL      369    C23 H18 O4

RESIDUE   36A     59
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C27  HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 SD   C4'  HD   HDA
CONECT      SD     2 CD   CG
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C27    4 N6   C28  H27 H27A
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C29  C31 CL34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT     CL34    1 C30
CONECT      C4'    4 CD   C3'  O4'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H4'    1 C4'
CONECT     HOXT    1 OXT
END   
HET    36A             59
HETNAM     36A (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino
HETNAM   2 36A )-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)meth
HETNAM   3 36A ylthio)butanoic acid
FORMUL      36A    C21 H25 Cl1 N6 O5 S1

RESIDUE   36E     18
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAG  HAB
CONECT      FAC    1 CAI
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  NAK
CONECT      CAG    3 CAB  CAF  NAL
CONECT      FAH    1 CAI
CONECT      CAI    4 FAC  FAH  CAJ  FAM
CONECT      CAJ    3 CAI  NAK  NAL
CONECT      NAK    3 CAF  CAJ HNAK
CONECT      NAL    2 CAG  CAJ
CONECT      FAM    1 CAI
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
END   
HET    36E             18
HETNAM     36E 2-(trifluoromethyl)-1H-benzimidazole
FORMUL      36E    C8 H5 F3 N2

RESIDUE   36F     66
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      OAB    1 CAX
CONECT      OAC    1 CBA
CONECT      CAD    3 CAE  CAY  HAD
CONECT      CAE    3 CAD  CBB  HAE
CONECT      CAF    3 CAY  CBC  HAF
CONECT      CAG    3 CAZ  NBE  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAM  HAI HAIA
CONECT      CAJ    4 CAH  CAN  HAJ HAJA
CONECT      CAK    4 CAL  CAO  HAK HAKA
CONECT      CAL    4 CAK  CAP  HAL HALA
CONECT      CAM    4 CAI  CAZ  HAM HAMA
CONECT      CAN    4 CAJ  CBD  HAN HANA
CONECT      CAO    4 CAK  NBE  HAO HAOA
CONECT      CAP    4 CAL  NBF  HAP HAPA
CONECT      CAQ    4 SAW  CBG  HAQ HAQA
CONECT      NAR    2 NAS  CAZ
CONECT      NAS    2 NAR  NBE
CONECT      NAT    3 CAX  CBG HNAT
CONECT      NAU    3 CAX  CBH HNAU
CONECT      OAV    2 CBA  CBB
CONECT      SAW    2 CAQ  CBD
CONECT      CAX    3 OAB  NAT  NAU
CONECT      CAY    3 CAA  CAD  CAF
CONECT      CAZ    3 CAG  CAM  NAR
CONECT      CBA    3 OAC  OAV  NBF
CONECT      CBB    3 CAE  OAV  CBC
CONECT      CBC    3 CAF  CBB  NBF
CONECT      CBD    4 CAN  SAW  CBH  HBD
CONECT      NBE    3 CAG  CAO  NAS
CONECT      NBF    3 CAP  CBA  CBC
CONECT      CBG    4 CAQ  NAT  CBH  HBG
CONECT      CBH    4 NAU  CBD  CBG  HBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    36F             66
HETNAM     36F 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi
HETNAM   2 36F eno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)b
HETNAM   3 36F utyl]-1,3-benzoxazol-2(3H)-one
FORMUL      36F    C24 H32 N6 O3 S1

RESIDUE   36G     39
CONECT      CAF    4 CAE  NAH HAF1 HAF2
CONECT      CAE    4 CAF  CA0 HAE1 HAE2
CONECT      CAC    3 CAB  CAK  CA0
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAI  HAA
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAC  CAJ  NAH
CONECT      CAO    3 OAT  NAP  NAH
CONECT      OAT    1 CAO
CONECT      NAP    3 CAO  CAQ  HAP
CONECT      CA0    4 CAE  CAC HA01 HA02
CONECT      CAQ    3 NAP  CAU  CAR
CONECT      CAU    3 CAQ  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAS  HAW
CONECT      CAS    3 CAW  CAR  HAS
CONECT      CAR    3 CAQ  CAS  OAG
CONECT      NAH    3 CAF  CAK  CAO
CONECT      OAG    2 CAR  CAH
CONECT      CAH    4 OAG HAH1 HAH2 HAH3
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    36G             39
HETNAM     36G N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxam
HETNAM   2 36G ide
FORMUL      36G    C17 H18 N2 O2

RESIDUE   36I     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAE
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   SAI
CONECT      C6     3 N1   C5   CAA
CONECT      CAA    3 C6   CAH  HAA
CONECT      CAE    3 C2   CAF  CAM
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAO  HAG
CONECT      CAH    3 CAA  SAI  HAH
CONECT      SAI    2 C5   CAH
CONECT      CAM    3 CAE  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAG  CAN  HAO
CONECT      CAP    4 NAQ  CAS  HAP HAPA
CONECT      NAQ    3 C4   CAP  CAR
CONECT      CAR    4 NAQ  CAU  HAR HARA
CONECT      CAS    4 CAP  OAT  HAS HASA
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 CAR  OAT  HAU HAUA
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
END   
HET    36I             36
HETNAM     36I 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
FORMUL      36I    C16 H15 N3 O1 S1

RESIDUE   36K     41
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      CAE    4 CAF  NAD HAE1 HAE2
CONECT      NAD    3 CAE  CAC  CAM
CONECT      CAC    3 NAD  CAB  CAK
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAI  HAA
CONECT      CAI    3 CAA  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAC  CAJ  NAL
CONECT      NAL    2 CAK  CAM
CONECT      CAM    3 NAD  NAL  NAN
CONECT      NAN    3 CAM  CAO  HAN
CONECT      CAO    3 NAN  OAT  NAP
CONECT      OAT    1 CAO
CONECT      NAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 NAP  CAU  CAR
CONECT      CAU    3 CAQ  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAS  HAW
CONECT      CAS    3 CAW  CAR  HAS
CONECT      CAR    3 CAQ  CAS  OAG
CONECT      OAG    2 CAR  CAH
CONECT      CAH    4 OAG HAH1 HAH2 HAH3
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 NAN
CONECT      HAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    36K             41
HETNAM     36K 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
FORMUL      36K    C17 H18 N4 O2

RESIDUE   36P     33
CONECT      CAO    4 CAS  NAE HAO1 HAO2
CONECT      CAS    4 CAO  CAN HAS1 HAS2
CONECT      CAN    3 CAS  CAM  CAD
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAB  HAL
CONECT      CAB    3 CAL  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAN  CAC  NAE
CONECT      NAE    3 CAO  CAD  CAF
CONECT      CAF    3 NAE  OAA  CAG
CONECT      OAA    1 CAF
CONECT      CAG    3 CAF  NAH  CAP
CONECT      NAH    2 CAG  CAI
CONECT      CAP    3 CAG  SAQ  HAP
CONECT      SAQ    2 CAP  CAI
CONECT      CAI    3 NAH  SAQ  CAJ
CONECT      CAJ    3 CAI  CAK  CAT
CONECT      CAK    3 CAJ  CAR  HAK
CONECT      CAR    3 CAK  SAU  HAR
CONECT      SAU    2 CAR  CAT
CONECT      CAT    3 CAJ  SAU  HAT
CONECT     HAO1    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAO2    1 CAO
CONECT     HAS2    1 CAS
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
END   
HET    36P             33
HETNAM     36P 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl
HETNAM   2 36P )methanone
FORMUL      36P    C16 H12 N2 O1 S2

RESIDUE   371     45
CONECT      O1     2 C1   C8
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   C3   O3
CONECT      C3     3 C2   C9   O2
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   C16
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O2     1 C3
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O5
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C5  H161 H162 H163
CONECT      O3     2 C2   HO3
CONECT      O4     2 C14  HO4
CONECT      O5     2 C13  HO5
CONECT      C17    4 C18  C19 H171 H172
CONECT      C18    4 C17  N1  H181 H182
CONECT      N1     3 C7   C18  S1
CONECT      S1     4 N1   C19  O7   O6
CONECT      C19    4 C17  S1  H191 H192
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    371             45
HETNAM     371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-
HETNAM   2 371 YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
FORMUL      371    C19 H17 N1 O7 S1

RESIDUE   372     31
CONECT      N14    1 C13
CONECT      C13    2 N14  C12
CONECT      C12    4 C13  C7   H1   H2
CONECT      C7     4 C12  C8   C2   H3
CONECT      C8     3 C7   O11  N9
CONECT      O11    1 C8
CONECT      N9     3 C8   C10  C3
CONECT      C10    4 N9   H4   H5   H6
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   H7
CONECT      C3     3 N9   C2   C4
CONECT      C4     3 C3   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C1   C5   N15
CONECT      N15    3 C6   C16  H10
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  H11  H12  H13
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C1
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 N15
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
END   
HET    372             31
HETNAM     372 N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-i
HETNAM   2 372 ndol-5-yl]acetamide
FORMUL      372    C13 H13 N3 O2

RESIDUE   373     55
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      N11    3 C6   C12 HN11
CONECT      C12    3 N11  C13  O1
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C1   C13  H14
CONECT      C16    3 C13  N17  C20
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  C20  C27
CONECT      C20    3 C16  C19  H20
CONECT      C24    3 C18  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C19  C26  H27
CONECT      C31    4 C26  N32 H311 H312
CONECT      N32    3 C31  C35  C39
CONECT      C35    4 N32  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38  C48  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N32  C38 H391 H392
CONECT      C48    4 C37  N50 H481 H482
CONECT      N50    3 C48 H501 H502
CONECT      O1     1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H501    1 N50
CONECT     H502    1 N50
END   
HET    373             55
HETNAM     373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 373 -YL)QUINOLIN-2(1H)-ONE
FORMUL      373    C24 H26 N4 O1

RESIDUE   376     47
CONECT      C18    3 C17  C13  C9
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C18  C10  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    376             47
HETNAM     376 N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyran
HETNAM   2 376 osylamine
FORMUL      376    C18 H20 N2 O7

RESIDUE   37A     49
CONECT      O6     1 C9
CONECT      C9     3 O6   C6   N3
CONECT      C6     4 C9   O2   C5   H6
CONECT      O2     2 C6   C1
CONECT      C5     4 C6   C7   O3   H5
CONECT      C7     4 C5   N1   H71  H72
CONECT      N1     3 C7   C21  C3
CONECT      C21    3 N1   O1   N2
CONECT      O1     1 C21
CONECT      N2     3 C21  O4   HN2
CONECT      O4     2 N2   HO4
CONECT      C3     4 N1   C1   H31  H32
CONECT      O3     2 C5   C1
CONECT      C1     4 O2   C3   O3   H1
CONECT      N3     3 C9   C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  C19  H15
CONECT      C19    3 C15  C17  H19
CONECT      C17    3 C19  C16  C18
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C13  C16  H14
CONECT      C18    3 C17  C11  C20
CONECT      C11    3 C18  C2   H11
CONECT      C2     3 C11  C4   H2
CONECT      C20    3 C18  C10  H20
CONECT      C10    3 C20  C4   H10
CONECT      C4     3 C2   C10  H4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H20    1 C20
CONECT      H10    1 C10
CONECT      H4     1 C4
END   
HET    37A             49
HETSYN     37A (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DIC
HETSYN   2 37A ARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROX
HETSYN   3 37A YAMIDE
HETNAM     37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-
HETNAM   2 37A DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE
FORMUL      37A    C20 H21 N3 O5

RESIDUE   37D     25
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   O3   H2
CONECT      C4     3 C5   C6   O3
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C10  N7
CONECT      C9     3 C10  C15  N8
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  O14  O12
CONECT      C13    4 O12  H13 H13A H13B
CONECT      C15    4 C9   H15 H15A H15B
CONECT      O14    1 C11
CONECT      O12    2 C11  C13
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8   HN7
CONECT      O3     2 C2   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      HN7    1 N7
END   
HET    37D             25
HETNAM     37D methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
FORMUL      37D    C10 H10 N2 O3

RESIDUE   37G     58
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C14  C18  C25
CONECT      C20    3 C21  C24  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  N23  H22
CONECT      C24    3 C20  N23  C25
CONECT      C26    3 C21  O27  O28
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    3 C02  O05  C08
CONECT      O05    2 C04  N06
CONECT      N06    2 O05  C07
CONECT      C07    3 N06  C08  C29
CONECT      C08    3 C04  C07  C09
CONECT      C09    4 C08  O10  H09 H09A
CONECT      O10    2 C09  C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C17  C24  H25
CONECT      O27    1 C26
CONECT      O28    2 C26 H221
CONECT      C29    3 C07  C30  C35
CONECT      C30    3 C29 CL31  C32
CONECT     CL31    1 C30
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34 CL36
CONECT     CL36    1 C35
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H221    1 O28
END   
HET    37G             58
HETNAM     37G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 37G l-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
FORMUL      37G    C28 H22 Cl2 N2 O4

RESIDUE   37T     21
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C13  C8
CONECT      C13    4 N7  H131 H132 H133
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   C12  C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    37T             21
HETSYN     37T 3,7-DIMETHYLXANTHINE, 3,7-DIMETHYLPURINE-2,6-DIONE
HETNAM     37T THEOBROMINE
FORMUL      37T    C7 H8 N4 O2

RESIDUE   37U     51
CONECT      N25    3 C7  HN25 HN2A
CONECT      C7     4 N25  C6   C8   H7
CONECT      C6     3 C7   O27  N15
CONECT      O27    1 C6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C14    3 C9   C13  H14
CONECT      C11    3 C10  C12  H11
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N15    3 C6   C5   C15
CONECT      C5     4 N15  C4   C17  H5
CONECT      C4     3 C5   O26  N9
CONECT      O26    1 C4
CONECT      C17    4 C5   C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 N15  C16  H15 H15A
CONECT      C1     3 C2   C21  H1
CONECT      C2     3 C1   C3   C18
CONECT      C3     4 C2   N9   H3   H3A
CONECT      N9     3 C4   C3   HN9
CONECT      C18    3 C2   C19  H18
CONECT      C19    3 C18  F7   C20
CONECT      F7     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN9    1 N9
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    37U             51
HETSYN     37U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluoroph
HETSYN   2 37U enyl)methyl)pyrrolidine-2-carboxamide
HETNAM     37U D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
FORMUL      37U    C21 H24 F1 N3 O2

RESIDUE   380     57
CONECT      C1     3 N1   N2   C2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      N2     2 C1   HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C11  HA
CONECT      C11    4 N3   C22  C12  H11
CONECT      C22    3 C11  N24  O23
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O23    1 C22
CONECT      C12    3 C11  C17  C16
CONECT      C17    3 C12  C19  H17
CONECT      C19    3 C17  O2   C20
CONECT      O2     2 C19  C24
CONECT      C24    4 O2  H241 H242 H243
CONECT      C20    3 C19  O3   C18
CONECT      O3     2 C20  C32
CONECT      C32    4 O3  H321 H322 H323
CONECT      C16    3 C12  C18  H16
CONECT      C18    3 C20  C16  H18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT      H11    1 C11
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    380             57
HETNAM     380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2
HETNAM   2 380 -(3,4-DIMETHOXYPHENYL)ACETAMIDE
FORMUL      380    C24 H26 N4 O3

RESIDUE   381     36
CONECT      O1     2 P    H1
CONECT      P      4 O1   C3   O2   C4
CONECT      C3     4 P    C2   H2   H3
CONECT      C2     4 C3   C1   H4   H5
CONECT      C1     4 C2   N    H6   H7
CONECT      N      3 C1   H8   H9
CONECT      O2     1 P
CONECT      C4     4 P    C5   H11  H12
CONECT      C5     4 C4   C10  C6   H13
CONECT      C10    4 C5   C9   H14  H15
CONECT      C9     4 C10  C8   H16  H17
CONECT      C8     4 C9   C7   H18  H19
CONECT      C7     4 C8   C6   H20  H21
CONECT      C6     4 C5   C7   H22  H23
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 N
CONECT      H9     1 N
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C6
CONECT      H23    1 C6
END   
HET    381             36
HETSYN     381 CGP 46381
HETNAM     381 (S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
FORMUL      381    C10 H22 N1 O2 P1

RESIDUE   382     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C15  H4
CONECT      C5     4 C4   C6   H51 H52A
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    4 C4   F17  F18  C19
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    4 C15  N20 H191 H192
CONECT      N20    3 C19  C23  H20
CONECT      C23    3 N20  C24  N28
CONECT      C24    3 C23  C25  N31
CONECT      C25    3 C24  C26  O33
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      N31    2 C24  C32
CONECT      C32    3 N31  O33  C34
CONECT      O33    2 C25  C32
CONECT      C34    4 C32  C36 H341 H342
CONECT      C36    3 C34  C39  C43
CONECT      C39    3 C36  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C36  C42  N48
CONECT      N48    3 C43  N49  C52
CONECT      N49    2 N48  C50
CONECT      C50    3 N49  N51  H50
CONECT      N51    2 C50  C52
CONECT      C52    3 N48  N51  H52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H50    1 C50
CONECT      H52    1 C52
END   
HET    382             55
HETSYN     382 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-
HETSYN   2 382 1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-
HETSYN   3 382 AMINE
HETNAM     382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO
HETNAM   2 382 -2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE
FORMUL      382    C22 H23 F2 N7 O1

RESIDUE   383     52
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   O31  H4
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C4   C30
CONECT      O32    2 C3   H32
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 O32
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    383             52
HETSYN     383 SB-219383
HETNAM     383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8
HETNAM   2 383 -TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACET
HETNAM   3 383 IC ACID
FORMUL      383    C17 H23 N3 O9

RESIDUE   385     89
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   O5   O6   H2
CONECT      C3     4 C1   C7   O8   H3
CONECT      C4     4 C1   C9   H41  H42
CONECT      O5     2 C2   C7
CONECT      O6     2 C2   C9
CONECT      C7     4 C3   O5   H71  H72
CONECT      O8     2 C3   C10
CONECT      C9     4 C4   O6   H91  H92
CONECT      C10    3 O8   N11  O12
CONECT      N11    3 C10  C13 HN11
CONECT      O12    1 C10
CONECT      C13    4 N11  C14  C15  H13
CONECT      C14    4 C13  C16 H141 H142
CONECT      C15    4 C13  C17  O18  H15
CONECT      C16    3 C14  C19  C20
CONECT      C17    4 C15  N21 H171 H172
CONECT      O18    2 C15 HO18
CONECT      C19    3 C16  C22  H19
CONECT      C20    3 C16  C23  H20
CONECT      N21    3 C17  S24  C25
CONECT      C22    3 C19  C26  H22
CONECT      C23    3 C20  C26  H23
CONECT      S24    4 N21  C27  O28  O29
CONECT      C25    4 N21  C30 H251 H252
CONECT      C26    3 C22  C23  O31
CONECT      C27    3 S24  C32  C33
CONECT      O28    1 S24
CONECT      O29    1 S24
CONECT      C30    4 C25  C34  C35  H30
CONECT      O31    2 C26  C36
CONECT      C32    3 C27  C37  H32
CONECT      C33    3 C27  C38  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      C35    4 C30 H351 H352 H353
CONECT      C36    4 O31  C39 H361 H362
CONECT      C37    3 C32  C40  O41
CONECT      C38    3 C33  C40  H38
CONECT      C39    3 C36  N42  C43
CONECT      C40    3 C37  C38  O44
CONECT      O41    2 C37  C45
CONECT      N42    2 C39  C46
CONECT      C43    3 C39  S47  H43
CONECT      O44    2 C40  C45
CONECT      C45    4 O41  O44 H451 H452
CONECT      C46    3 N42  S47  C48
CONECT      S47    2 C43  C46
CONECT      C48    4 C46 H481 H482 H483
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    385             89
HETNAM     385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-
HETNAM   2 385 [(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDRO
HETNAM   3 385 XY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROP
HETNAM   4 385 YL]CARBAMATE
FORMUL      385    C33 H41 N3 O10 S2

RESIDUE   387     43
CONECT      CAI    3 CAU  CAW  H1
CONECT      CAU    3 CAI  CLC  CAH
CONECT      CLC    1 CAU
CONECT      CAH    3 CAU  CAV  H2
CONECT      CAV    3 CAH  CLD  CAJ
CONECT      CLD    1 CAV
CONECT      CAJ    3 CAV  CAW  H3
CONECT      CAW    3 CAI  CAJ  CAO
CONECT      CAO    4 CAW  NAP  H4   H18
CONECT      NAP    3 CAO  CAM  H19
CONECT      CAM    4 NAP  CAL  H5   H6
CONECT      CAL    4 CAM  CAN  H7   H8
CONECT      CAN    4 CAL  NAQ  H9   H10
CONECT      NAQ    3 CAN  CAS  H11
CONECT      CAS    3 NAQ  OAA  NAR
CONECT      OAA    1 CAS
CONECT      NAR    3 CAS  CAX  H12
CONECT      CAX    3 NAR  CAK  CAG
CONECT      CAK    3 CAX  CAT  H13
CONECT      CAG    3 CAX  CAE  H14
CONECT      CAE    3 CAG  CAF  H15
CONECT      CAF    3 CAE  CAT  H16
CONECT      CAT    3 CAK  CAF  OAB
CONECT      OAB    2 CAT  H17
CONECT      H1     1 CAI
CONECT      H2     1 CAH
CONECT      H3     1 CAJ
CONECT      H4     1 CAO
CONECT      H5     1 CAM
CONECT      H6     1 CAM
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 NAQ
CONECT      H12    1 NAR
CONECT      H13    1 CAK
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAF
CONECT      H17    1 OAB
CONECT      H18    1 CAO
CONECT      H19    1 NAP
END   
HET    387             43
HETNAM     387 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphe
HETNAM   2 387 nyl)urea
FORMUL      387    C17 H19 Cl2 N3 O2

RESIDUE   388     36
CONECT      C1     4 N10  C2   H11  H12
CONECT      N10    3 C1   C11 HN10
CONECT      C11    3 N10  O12  C8
CONECT      O12    1 C11
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   F9   C6
CONECT      F9     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   BR8  C4
CONECT      BR8    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C11  C9   C15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C10  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C8   C14  O20
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O24  O23
CONECT      O24    1 C22
CONECT      O23    2 C22 HO23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO23    1 O23
END   
HET    388             36
HETSYN     388 IDD388
HETNAM     388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPH
HETNAM   2 388 ENOXY)ACETIC ACID
FORMUL      388    C16 H12 Br1 Cl1 F1 N1 O4

RESIDUE   389     70
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C17
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 N13  C16  H17 H17A
CONECT      C18    3 C14  O19  N21
CONECT      O19    1 C18
CONECT      C20    4 N21  C22  H20 H20A
CONECT      N21    3 C18  C20 HN21
CONECT      C22    4 C20  C23  C29  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C22  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    389             70
HETNAM     389 L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
FORMUL      389    C27 H36 N4 O3

RESIDUE   38I     60
CONECT      CL2    1 C26
CONECT      C26    3 CL2  C25  C27
CONECT      C25    3 C26  CL1  C24
CONECT      CL1    1 C25
CONECT      C24    3 C25  C23  H1
CONECT      C23    3 C24  C22  H2
CONECT      C27    3 C26  C22  H3
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  N16  H4   H5
CONECT      N16    3 C21  C17  C15
CONECT      C17    4 N16  C19  C18  H7
CONECT      C19    4 C17  C20  H8   H9
CONECT      C20    4 C19  C15  H10  H11
CONECT      C15    4 N16  C20  C14  H12
CONECT      C14    4 C15  C7   H13  H14
CONECT      C18    4 C17  C7   H15  H16
CONECT      C7     4 C14  C18  C4   H17
CONECT      C4     4 C7   C1   N6   C5
CONECT      C1     3 C4   O3   O2
CONECT      O3     2 C1   H18
CONECT      O2     1 C1
CONECT      N6     3 C4   H19  H20
CONECT      C5     4 C4   C8   H22  H23
CONECT      C8     4 C5   C9   H24  H25
CONECT      C9     4 C8   C10  H26  H27
CONECT      C10    4 C9   B11  H28  H29
CONECT      B11    4 C10  O30  O13  O12
CONECT      O30    2 B11  H30
CONECT      O13    2 B11  H31
CONECT      O12    2 B11  H32
CONECT      H1     1 C24
CONECT      H2     1 C23
CONECT      H3     1 C27
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H7     1 C17
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C15
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C7
CONECT      H18    1 O3
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C8
CONECT      H25    1 C8
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C10
CONECT      H30    1 O30
CONECT      H31    1 O13
CONECT      H32    1 O12
END   
HET    38I             60
HETNAM     38I {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenz
HETNAM   2 38I yl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)bora
HETNAM   3 38I te(1-)
FORMUL      38I    C20 H30 B1 Cl2 N2 O5 1-

RESIDUE   38M     72
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C4   O    N
CONECT      O      1 C6
CONECT      N      3 C6   C8   C9
CONECT      N7     2 C3   C8
CONECT      C8     3 N    N7   S
CONECT      S      2 C8   C15
CONECT      C15    4 S    C16  C17  H15
CONECT      C16    3 C15  O18  N19
CONECT      C17    4 C15  C20  H17 H17A
CONECT      O18    1 C16
CONECT      N19    3 C16  C23  C27
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 N19  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  C7   C18
CONECT      C27    4 N19  C26  H27 H27A
CONECT      C7     4 C26  N1   H7   H7A
CONECT      C18    4 C26  C19  H18 H18A
CONECT      C19    4 C18  C35  H19 H19A
CONECT      N1     3 C7   C35  HN1
CONECT      C35    4 C19  N1   H35 H35A
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C9   C13  H14
CONECT      CL     1 C13
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN1    1 N1
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    38M             72
HETNAM     38M 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]
HETNAM   2 38M undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
FORMUL      38M    C29 H35 Cl1 N4 O2 S1

RESIDUE   38P     56
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      N17    3 C5   C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  C30
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C29  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C27  C28  H29 H29A
CONECT      C30    4 C19  H30 H30A H30B
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    38P             56
HETNAM     38P 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-me
HETNAM   2 38P thyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamid
HETNAM   3 38P e
FORMUL      38P    C22 H26 N6 O2

RESIDUE   38R     48
CONECT      C4     3 C5   N3   N1G
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1U    4 C1T  C01 H1U1 H1U2
CONECT      C1T    4 C1U  C1R  C03  H1T
CONECT      C1R    3 C1T  C1S  N1Q
CONECT      C1S    3 C1R  C1H  H1S
CONECT      N1Q    2 C1R  N1P
CONECT      N1P    3 N1Q  C1H  H1P
CONECT      C1H    3 C1S  N1P  N1G
CONECT      N1G    3 C4   C1H  H1G
CONECT      C1Y    4 C01  C03 H1Y1 H1Y2
CONECT      C2     3 N1   N3   N1I
CONECT      N1I    3 C2   C1J  H1I
CONECT      C1J    3 N1I  C1K  C1O
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1O    3 C1J  C1N  H1O
CONECT      C1N    3 C1O  C1M  H1N
CONECT      C1M    3 C1L  C1N  C1V
CONECT      C1V    4 C1M  C1Z H1V1 H1V2
CONECT      C01    4 C1U  C1Y H011 H012
CONECT      C1Z    2 C1V  N1A
CONECT      C03    4 C1T  C1Y H031 H032
CONECT      N1A    1 C1Z
CONECT      H5     1 C5
CONECT      H1G    1 N1G
CONECT      H6     1 C6
CONECT     H1U1    1 C1U
CONECT     H1U2    1 C1U
CONECT      H1T    1 C1T
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H1S    1 C1S
CONECT      H1P    1 N1P
CONECT     H1Y1    1 C1Y
CONECT     H1Y2    1 C1Y
CONECT      H1I    1 N1I
CONECT      H1O    1 C1O
CONECT      H1K    1 C1K
CONECT      H1N    1 C1N
CONECT      H1L    1 C1L
CONECT     H1V1    1 C1V
CONECT     H1V2    1 C1V
END   
HET    38R             48
HETNAM     38R [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-
HETNAM   2 38R 2-yl}amino)phenyl]acetonitrile
FORMUL      38R    C20 H21 N7

RESIDUE   391     45
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  O28
CONECT      O28    2 C31  C23
CONECT      C23    3 O28  N22  C24
CONECT      N22    2 C23  C21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C25  C21
CONECT      C21    3 N22  N26  O17
CONECT      O17    2 C21  C14
CONECT      C14    3 O17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    391             45
HETNAM     391 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHEN
HETNAM   2 391 OXY]-6-METHYLPYRIMIDINE
FORMUL      391    C21 H16 N4 O4

RESIDUE   392     43
CONECT      CAJ    3 CAT  CAW  H1
CONECT      CAT    3 CAJ  CLC  CAI
CONECT      CLC    1 CAT
CONECT      CAI    3 CAT  CAU  H2
CONECT      CAU    3 CAI  CLD  CAK
CONECT      CLD    1 CAU
CONECT      CAK    3 CAU  CAW  H3
CONECT      CAW    3 CAJ  CAK  CAO
CONECT      CAO    4 CAW  NAP  H4   H5
CONECT      NAP    3 CAO  CAM  H6
CONECT      CAM    4 NAP  CAL  H8   H9
CONECT      CAL    4 CAM  CAN  H10  H11
CONECT      CAN    4 CAL  NAQ  H12  H13
CONECT      NAQ    3 CAN  CAS  H14
CONECT      CAS    3 NAQ  OAA  NAR
CONECT      OAA    1 CAS
CONECT      NAR    3 CAS  CAX  H15
CONECT      CAX    3 NAR  CAH  CAV
CONECT      CAH    3 CAX  CAF  H16
CONECT      CAF    3 CAH  CAE  H17
CONECT      CAE    3 CAF  CAG  H18
CONECT      CAG    3 CAE  CAV  H19
CONECT      CAV    3 CAX  CAG  OAB
CONECT      OAB    2 CAV  H20
CONECT      H1     1 CAJ
CONECT      H2     1 CAI
CONECT      H3     1 CAK
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAP
CONECT      H8     1 CAM
CONECT      H9     1 CAM
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAQ
CONECT      H15    1 NAR
CONECT      H16    1 CAH
CONECT      H17    1 CAF
CONECT      H18    1 CAE
CONECT      H19    1 CAG
CONECT      H20    1 OAB
END   
HET    392             43
HETNAM     392 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphe
HETNAM   2 392 nyl)urea
FORMUL      392    C17 H19 Cl2 N3 O2

RESIDUE   393     38
CONECT      C1     3 N2   C5   C25
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C5   C7   C23
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O22
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CL1  C15
CONECT      CL1    1 C13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 C19 HO20
CONECT      O21    1 C19
CONECT      O22    1 C9
CONECT      C23    3 C6   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C1   C24  H25
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    393             38
HETSYN     393 IDD393
HETNAM     393 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACE
HETNAM   2 393 TIC ACID
FORMUL      393    C16 H13 Cl1 N2 O6

RESIDUE   394     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    394             55
HETSYN     394 BMS270394
HETNAM     394 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 394 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      394    C23 H26 F1 N1 O4

RESIDUE   395     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    395             55
HETSYN     395 BMS270395
HETNAM     395 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,
HETNAM   2 395 -TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      395    C23 H26 F1 N1 O4

RESIDUE   396     62
CONECT      C26    4 C27  N4   H26 H26A
CONECT      C27    4 C26  C29  H27 H27A
CONECT      C29    4 C27  C25  H29 H29A
CONECT      C25    4 C29  N4   H25 H25A
CONECT      N4     3 C26  C25  C24
CONECT      C24    4 N4   C23  H24 H24A
CONECT      C23    4 C24  N3   H23 H23A
CONECT      N3     3 C23  C22  HN3
CONECT      C22    3 N3   O4   C20
CONECT      O4     1 C22
CONECT      C20    3 C22  C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C16  C13
CONECT      C16    3 C18  C15  N2
CONECT      N2     3 C16  C21  C14
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C14    3 N2   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C13    3 C15  C14  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   CL5
CONECT      CL5    1 C8
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HN3    1 N3
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    396             62
HETNAM     396 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-py
HETNAM   2 396 rrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamid
HETNAM   3 396 e
FORMUL      396    C28 H25 Cl1 N4 O4

RESIDUE   397     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O23
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C13
CONECT      C12    3 C4   C11  H12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O23    2 C6   H23
CONECT      O24    2 C16  H24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    397             27
HETNAM     397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
FORMUL      397    C14 H10 O3

RESIDUE   398     94
CONECT      O53    1 C42
CONECT      C42    3 O53  N43  C1
CONECT      N43    3 C42  C48  C44
CONECT      C48    4 N43  C47 H481 H482
CONECT      C47    3 C48  C49  C46
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C46  H52
CONECT      C46    3 C47  C52  C45
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 N43  C45 H441 H442
CONECT      C1     3 C42  C6   C2
CONECT      C6     3 C1   N7   C5
CONECT      N7     3 C6   N11  C8
CONECT      N11    2 N7   C10
CONECT      C10    3 N11  C12  C9
CONECT      C12    3 C10  O22  N13
CONECT      O22    1 C12
CONECT      N13    3 C12  C18  C14
CONECT      C18    4 N13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C9     3 C10 CL23  C8
CONECT     CL23    1 C9
CONECT      C8     3 N7   C9   C24
CONECT      C24    4 C8  H241 H242 H243
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C25
CONECT      C2     3 C1   C3   H2
CONECT      C25    3 C3   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  S28  H27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    3 S28  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C37  C34
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  I41  C39
CONECT      I41    1 C38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C34  H40
CONECT      C34    3 C35  C40  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H4     1 C4
CONECT      H27    1 N27
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H33    1 C33
END   
HET    398             94
HETNAM     398 N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinoli
HETNAM   2 398 n-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylca
HETNAM   3 398 rbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
FORMUL      398    C40 H41 Cl1 I1 N5 O5 S1

RESIDUE   39A     22
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   C9M
CONECT      C8     3 N7   N9   H8
CONECT      C9M    4 N9  H9M1 H9M2 H9M3
CONECT      N3     3 C4   C3M  C2
CONECT      C3M    4 N3  H3M1 H3M2 H3M3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H2     1 C2
END   
HET    39A             22
HETSYN     39A 3,9-DIMETHYLADENINE
HETNAM     39A 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
FORMUL      39A    C7 H10 N5 1+

RESIDUE   39B     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1 H2'2
CONECT      N4'    3 C4  H4'1 H4'2
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C5'    4 C5   C1C H5'1 H5'2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39B             41
HETNAM     39B (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39B -6-METHYLPYRIMIDINE
FORMUL      39B    C8 H20 B9 N4

RESIDUE   39E     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4'
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   C6'
CONECT      N2'    3 C2  H2'1  HA2
CONECT      N4'    3 C4   HA1  HB2
CONECT      C6'    4 C6   HC1  HD2  HE3
CONECT      C5'    4 C5   C1C  HB1  HC2
CONECT      B4     4 C1C  B5   B10  HB4
CONECT      B9     4 B10  B12  HB9 HB9A
CONECT     H2'1    1 N2'
CONECT      HA2    1 N2'
CONECT      HA1    1 N4'
CONECT      HB2    1 N4'
CONECT      HB1    1 C5'
CONECT      HC2    1 C5'
CONECT      HC1    1 C6'
CONECT      HD2    1 C6'
CONECT      HE3    1 C6'
CONECT      HB4    1 B4
CONECT      HB5    1 B5
CONECT      HB6    1 B6
CONECT      HB7    1 B7
CONECT      HB9    2 B8   B9
CONECT     HB10    1 B10
CONECT      H2C    1 C2C
CONECT      HB8    1 B8
CONECT     HB9A    1 B9
CONECT     HB11    1 B11
CONECT     HB12    1 B12
END   
HET    39E             41
HETNAM     39E (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)
HETNAM   2 39E -6-METHYLPYRIMIDINE
FORMUL      39E    C8 H20 B9 N4

RESIDUE   39J     14
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3   CL2  H2
CONECT      O2     1 C1
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      CL2    1 C2
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    39J             14
HETNAM     39J (2S)-2-chlorobutanoic acid
FORMUL      39J    C4 H7 Cl1 O2

RESIDUE   39P     55
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      N17    3 C5   C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  C32
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    3 N26  N28  C31
CONECT      N28    2 C27  O29
CONECT      O29    2 N28  C30
CONECT      C30    3 O29  C31  H30
CONECT      C31    3 C27  C30  H31
CONECT      C32    4 C19  H32 H32A H32B
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    39P             55
HETNAM     39P 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-
HETNAM   2 39P methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxam
HETNAM   3 39P ide
FORMUL      39P    C22 H23 N7 O3

RESIDUE   39Z     30
CONECT      C3     3 C5   O4   N1
CONECT      C5     3 C3   C7   C19
CONECT      C6     3 C7   C11  N1
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C19    4 C5   C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  C26  N22
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      O12    2 C9  HO12
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N22  H24
CONECT      N22    3 C21  C24 HN22
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HO12    1 O12
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     HN22    1 N22
END   
HET    39Z             30
HETNAM     39Z 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-O
HETNAM   2 39Z NE
FORMUL      39Z    C14 H12 N2 O2

RESIDUE   3A1     83
CONECT      C11    3 C7   O12  N13
CONECT      C7     4 C11  C1   H7   H7A
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O12    1 C11
CONECT      N13    3 C11  C15 HN13
CONECT      C15    4 N13  C16  P33  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      P33    4 C15  O36  C37  OP3
CONECT      O36    2 P33 HO36
CONECT      C37    4 P33  C39  H37 H37A
CONECT      C39    4 C37  C40  C45  H39
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C45    3 C39  O46  N48
CONECT      O46    1 C45
CONECT      OP3    1 P33
CONECT      N48    3 C45  C50 HN48
CONECT      C50    4 N48  C67  C52  H50
CONECT      C67    3 C50  O68  N70
CONECT      O68    1 C67
CONECT      C52    4 C50  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    4 C54  N56  H55  H33
CONECT      N56    3 C55 HN56  H35
CONECT      N70    3 C67  C72 HN70
CONECT      C72    4 N70  C79  C74  H72
CONECT      C79    3 C72  O81  O80
CONECT      O81    1 C79
CONECT      O80    2 C79 HO80
CONECT      C74    4 C72  O75  H74 H74A
CONECT      O75    2 C74 HO75
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
xxCONECT     HO36    1 O36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HN48    1 N48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT      H33    1 C55
CONECT     HN56    1 N56
CONECT      H35    1 N56
CONECT     HN70    1 N70
CONECT      H72    1 C72
CONECT     HO80    1 O80
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT     HO75    1 O75
END   
HET    3A1             83
HETNAM     3A1 N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacety
HETNAM   2 3A1 l)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-
HETNAM   3 3A1 serine
FORMUL      3A1    C29 H41 N4 O8 P1

RESIDUE   3A2     87
CONECT      N1     3 C2   HN1  H43
CONECT      C2     4 N1   C3   H2   H44
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   C9
CONECT      C6     4 N5   C10  C7   H6
CONECT      C10    3 C6   O11  N12
CONECT      O11    1 C10
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N5   C8   H9   H9A
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  P21  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      P21    4 C13  O22  O23  C24
CONECT      O22    2 P21 HO22
CONECT      O23    1 P21
CONECT      C24    4 P21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  C32
CONECT      C29    4 N28  C33  C30  H29
CONECT      C33    3 C29  O34  N35
CONECT      O34    1 C33
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N28  C31  H32 H32A
CONECT      N35    3 C33  C36 HN35
CONECT      C36    4 N35  C41  C37  H36
CONECT      C41    3 C36  O43  O42
CONECT      O43    1 C41
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  H40 H40A H40B
CONECT      O42    2 C41 HO42
CONECT      HN1    1 N1
CONECT      H43    1 N1
CONECT      H2     1 C2
CONECT      H44    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HO42    1 O42
END   
HET    3A2             87
HETNAM     3A2 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethy
HETNAM   2 3A2 l}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
FORMUL      3A2    C29 H44 N5 O8 P1

RESIDUE   3A3     38
CONECT      O24    2 C11  H24
CONECT      C11    3 O24  O14  C19
CONECT      O14    1 C11
CONECT      C19    4 C11  O17 H191 H192
CONECT      O17    2 C19  C15
CONECT      C15    3 O17  C10  C22
CONECT      C10    3 C15  C3   H10
CONECT      C22    3 C15  C8   H22
CONECT      C8     3 C22  C4   H8
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C10  C4   C1
CONECT      C1     3 C3   N6   C2
CONECT      N6     2 C1   O23
CONECT      O23    2 N6   H23
CONECT      C2     3 C1   C9   C5
CONECT      C9     3 C2   C16  H9
CONECT      C5     3 C4   C2   C7
CONECT      C7     3 C5   C21  H7
CONECT      C21    3 C7   C16  H21
CONECT      C16    3 C9   C21  O18
CONECT      O18    2 C16  C20
CONECT      C20    4 O18  C12 H201 H202
CONECT      C12    3 C20  O25  O13
CONECT      O25    2 C12  H25
CONECT      O13    1 C12
CONECT      H24    1 O24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H23    1 O23
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 O25
END   
HET    3A3             38
HETNAM     3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}D
HETNAM   2 3A3 IACETIC ACID
FORMUL      3A3    C17 H13 N1 O7

RESIDUE   3A5     26
CONECT      CA     3 CB   C    N
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H22
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   N    C4   H3
CONECT      N      2 CA   C3
CONECT      C4     3 C3   O4   O45
CONECT      O4     1 C4
CONECT      O45    2 C4   C5
CONECT      C5     4 O45  H51  H52  H53
CONECT      OXT    2 C    HXO
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXO    1 OXT
CONECT      H22    1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    3A5             26
HETNAM     3A5 (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-
HETNAM   2 3A5 2-ENOYL
FORMUL      3A5    C8 H11 N1 O6

RESIDUE   3A6     51
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C2   C6
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C11  C15  N23
CONECT      C15    3 C14  C16  N32
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  N23
CONECT      N23    2 C14  C22
CONECT      F24    1 C19
CONECT      C25    3 C16  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  S28  H27
CONECT      S28    4 N27  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    4 S28 H311 H312 H313
CONECT      N32    3 C15 H321 H322
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 N27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    3A6             51
HETNAM     3A6 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(
HETNAM   2 3A6 METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
FORMUL      3A6    C23 H19 F1 N4 O3 S1

RESIDUE   3AA     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   HA1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H'4
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H'1
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B  H'2
CONECT      O2B    2 C2B  P2B
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B H0P2
CONECT      O3X    2 P2B H0P3
CONECT      C3B    4 C4B  C2B  O3B  H'3
CONECT      O3B    2 C3B HA3'
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HN1
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H15' H25'
CONECT      C4D    4 C5D  O4D  C3D HC4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N1N  H1'
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HC2
CONECT      C4N    3 C5N  C3N  HC4
CONECT      C5N    3 C4N  C6N  HC5
CONECT      C6N    3 N1N  C5N  HC6
CONECT      C3N    3 C2N  C4N  N7N
CONECT      N7N    3 C3N HN71 HN72
xxCONECT      HA1    1 O1A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H'4    1 C4B
CONECT      H'1    1 C1B
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H'2    1 C2B
xxCONECT     H0P2    1 O2X
xxCONECT     H0P3    1 O3X
CONECT      H'3    1 C3B
CONECT     HA3'    1 O3B
xxCONECT      HN1    1 O2N
CONECT     H15'    1 C5D
CONECT     H25'    1 C5D
CONECT     HC4'    1 C4D
CONECT      H3'    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1'    1 C1D
CONECT      HC2    1 C2N
CONECT      HC4    1 C4N
CONECT      HC5    1 C5N
CONECT      HC6    1 C6N
CONECT     HN71    1 N7N
CONECT     HN72    1 N7N
END   
HET    3AA             75
HETSYN     3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN P
HETSYN   2 3AA HOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYR
HETSYN   3 3AA IDINIUM INNER SALT
HETNAM     3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      3AA    C20 H29 N7 O16 P3 1+

RESIDUE   3AB     18
CONECT      N3     3 C3   HN3 HN3A
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C1'
CONECT      C1'    3 C1   O1'  N1'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1' HN1' HN1A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     HN1A    1 N1'
END   
HET    3AB             18
HETNAM     3AB 3-aminobenzamide
FORMUL      3AB    C7 H8 N2 O1

RESIDUE   3AC     37
CONECT      O11    2 C11  C21
CONECT      C11    3 O11  C12  C16
CONECT      C12    3 C11  I12  C13
CONECT      I12    1 C12
CONECT      C13    3 C12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C51  C16
CONECT      C51    4 C15 H511 H512 H513
CONECT      C16    3 C11  C15  C61
CONECT      C61    4 C16  C62 H611 H612
CONECT      C62    4 C61 H621 H622 H623
CONECT      C21    3 O11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      N29    1 C29
CONECT      C29    2 C28  N29
CONECT      H14    1 N14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3AC             37
HETNAM     3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPY
HETNAM   2 3AC RIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
FORMUL      3AC    C17 H15 I1 N2 O2

RESIDUE   3AD     31
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AD             31
HETNAM     3AD 3'-DEOXYADENOSINE
FORMUL      3AD    C10 H13 N5 O3

RESIDUE   3AF     73
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     4 C1   C3   H37  H38
CONECT      C3     4 C2   C4   H40  H39
CONECT      C4     4 C3   C5   N6   H41
CONECT      C5     4 C4   H43  H42  H44
CONECT      N6     3 C4   C7   H45
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   H47  H46
CONECT      C9     3 C7   C12  C10
CONECT      C12    3 C9   C13  H50
CONECT      C13    3 C12  C14  H51
CONECT      C10    3 C9   C11  H48
CONECT      C11    3 C10  C14  H49
CONECT      C14    3 C13  C11  C15
CONECT      C15    3 C14  O18  C16
CONECT      O18    2 C15  C19
CONECT      C16    3 C15  C17  H52
CONECT      C17    3 C16  C19  H53
CONECT      C19    3 O18  C17  C20
CONECT      C20    3 C19  C23  C21
CONECT      C23    3 C20  C24  H56
CONECT      C24    3 C23  C25  H57
CONECT      C21    3 C20  C22  H54
CONECT      C22    3 C21  C25  H55
CONECT      C25    3 C24  C22  C26
CONECT      C26    4 C25  N27  N28  H26
CONECT      N27    3 C26  H59  H58
CONECT      N28    3 C26  C29  H60
CONECT      C29    4 N28  C30  C31  H61
CONECT      C30    4 C29  H63  H62  H64
CONECT      C31    4 C29  C32  H66  H65
CONECT      C32    4 C31  C33  H68  H67
CONECT      C33    4 C32  H71  H69  H70
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C2
CONECT      H40    1 C3
CONECT      H39    1 C3
CONECT      H41    1 C4
CONECT      H43    1 C5
CONECT      H42    1 C5
CONECT      H44    1 C5
CONECT      H45    1 N6
CONECT      H7     1 C7
CONECT      H47    1 N8
CONECT      H46    1 N8
CONECT      H50    1 C12
CONECT      H51    1 C13
CONECT      H48    1 C10
CONECT      H49    1 C11
CONECT      H52    1 C16
CONECT      H53    1 C17
CONECT      H56    1 C23
CONECT      H57    1 C24
CONECT      H54    1 C21
CONECT      H55    1 C22
CONECT      H26    1 C26
CONECT      H59    1 N27
CONECT      H58    1 N27
CONECT      H60    1 N28
CONECT      H61    1 C29
CONECT      H63    1 C30
CONECT      H62    1 C30
CONECT      H64    1 C30
CONECT      H66    1 C31
CONECT      H65    1 C31
CONECT      H68    1 C32
CONECT      H67    1 C32
CONECT      H71    1 C33
CONECT      H69    1 C33
CONECT      H70    1 C33
END   
HET    3AF             73
HETNAM     3AF 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      3AF    C28 H40 N4 O1

RESIDUE   3AG     37
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C4     3 C2   C5   HC4
CONECT      O1     1 P1
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      N1     3 C6   C7   C9
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 C7   O2  HC81 HC82
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      O2     2 C8   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   P2
CONECT      O4     1 P1
CONECT      P2     4 O3   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    3AG             37
HETSYN     3AG 3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
HETNAM     3AG 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHA
HETNAM   2 3AG TE
FORMUL      3AG    C9 H18 N1 O7 P2 3-

RESIDUE   3AH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 NE2  N1   N4
CONECT      N3A    3 C3  HN31 HN32
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HN1    1 N1
CONECT     HN31    1 N3A
CONECT     HN32    1 N3A
CONECT      HXT    1 OXT
END   
HET    3AH             28
HETNAM     3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
FORMUL      3AH    C8 H11 N7 O2

RESIDUE   3AI     70
CONECT      O      1 C1
CONECT      C1     3 O    CA1  N2
CONECT      N1     3 CA1  C    HN1
CONECT      SD     2 CE   CG1
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 SD   CB1  HG1 HG1A
CONECT      C      4 N1   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O1   N3
CONECT      O1     1 C2
CONECT      CB2    4 CA2  HB2 HB2A HB2B
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O2   OXT
CONECT      O2     1 C3
CONECT      CB3    4 CA3  CG2  CG3  HB3
CONECT      CG2    4 CB3  CD3  HG2 HG2A
CONECT      CG3    4 CB3  HG3 HG3A HG3B
CONECT      CD3    4 CG2  HD3 HD3A HD3B
CONECT      OXT    2 C3   H38
CONECT      HN1    1 N1
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
CONECT      H38    1 OXT
END   
HET    3AI             70
HETNAM     3AI N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-
HETNAM   2 3AI isoleucine
FORMUL      3AI    C23 H38 N4 O4 S1

RESIDUE   3AL     17
CONECT      C4     4 C5   N9   N3   H4
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   HN9
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2  HN11 HN12
CONECT      O2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      HN3    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3AL             17
HETSYN     3AL (S)-ALLANTOIN
HETNAM     3AL 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
FORMUL      3AL    C4 H6 N4 O3

RESIDUE   3AM     37
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 P    C3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    3AM             37
HETSYN     3AM 3'-AMP
HETNAM     3AM [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydro
HETNAM   2 3AM xymethyl)oxolan-3-yl] dihydrogen phosphate
FORMUL      3AM    C10 H14 N5 O7 P1

RESIDUE   3AN     43
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2' HC'3
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' HC'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9  HC'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC'4    1 C4'
CONECT     HC'3    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
CONECT     HC'2    1 C2'
CONECT     HO'2    1 O2'
CONECT     HC'1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
END   
HET    3AN             43
HETNAM     3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE
FORMUL      3AN    C10 H16 N6 O9 P2

RESIDUE   3AO     19
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      NAB    3 CAI HNAB HNAA
CONECT      OAC    1 CAH
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAH    3 CAA  OAC  CAJ
CONECT      CAI    3 NAB  CAE  CAG
CONECT      CAJ    3 CAF  CAG  CAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    3AO             19
HETNAM     3AO 1-(3-aminophenyl)ethanone
FORMUL      3AO    C8 H9 N1 O1

RESIDUE   3AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C3  HN31 HN32
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3AP             14
HETNAM     3AP 3-AMINOPYRIDINE
FORMUL      3AP    C5 H7 N2 1+

RESIDUE   3AR     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   C1   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C1     4 NH1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HXT    1 OXT
END   
HET    3AR             36
HETNAM     3AR N-OMEGA-PROPYL-L-ARGININE
FORMUL      3AR    C9 H21 N4 O2 1+

RESIDUE   3AS     46
CONECT      C1     3 C2   C20  O29
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C26
CONECT      C4     3 C3   O5   C19
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C8   C15  H6
CONECT      C8     3 C6   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      C15    4 C6   C17  C25  H15
CONECT      C17    4 C15  C19  C21  H17
CONECT      C19    3 C4   C17  C20
CONECT      C20    3 C1   C19  H20
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  F23  F24  C25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      C25    4 C15  C22 H251 H252
CONECT      C26    4 C3   O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      O29    2 C1   H29
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 O29
END   
HET    3AS             46
HETNAM     3AS (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methox
HETNAM   2 3AS ymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-
HETNAM   3 3AS ol
FORMUL      3AS    C20 H20 F2 O4

RESIDUE   3AT     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    3AT             46
HETSYN     3AT CORDYCEPIN TRIPHOSPHATE
HETNAM     3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      3AT    C10 H16 N5 O12 P3

RESIDUE   3AU     48
CONECT      P      4 O5'  OP1  OP2  O11
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 N3   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  N40  H12
CONECT      C13    3 C12  O30  O31
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O30    1 C13
CONECT      O31    2 C13  H18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      N40    3 C12 HN40 HN4A
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN40    1 N40
CONECT     HN4A    1 N40
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O11    2 P    H20
CONECT      H18    1 O31
xxCONECT      H19    1 OP2
xxCONECT      H20    1 O11
END   
HET    3AU             48
HETSYN     3AU None
HETNAM     3AU 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen 
HETNAM   2 3AU phosphate)
FORMUL      3AU    C13 H20 N3 O11 P1

RESIDUE   3AW     16
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   C5   NAA
CONECT      C5     4 C6  H51C H52C H53C
CONECT      NAA    2 C6   CAI
CONECT      C2     3 N1   NAH  N3
CONECT      CAI    3 NAA  NAH  NAI
CONECT      NAH    2 C2   CAI
CONECT      NAI    3 CAI HAI1 HAI2
CONECT      N3     3 C2  H31N H32N
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    3AW             16
HETSYN     3AW ACETOGUANAMINE
HETNAM     3AW 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      3AW    C4 H7 N5

RESIDUE   3AX     11
CONECT      N2     3 C1   H1   H2
CONECT      C1     3 N2   N1   C2
CONECT      N1     3 C1   N3   H3
CONECT      N3     2 N1   C3
CONECT      C3     3 N3   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C3
CONECT      H5     1 C2
END   
HET    3AX             11
HETSYN     3AX 3-Aminopyrazole
HETNAM     3AX 1H-pyrazol-5-amine
FORMUL      3AX    C3 H5 N3

RESIDUE   3AY     16
CONECT      NAA    3 C6  HAA1 HAA2
CONECT      C6     3 NAA  C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAH  N3
CONECT      NAH    3 C2  HAH1 HAH2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAI
CONECT      NAI    3 C4  HAI1 HAI2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      H5     1 C5
CONECT     HAH1    1 NAH
CONECT     HAH2    1 NAH
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    3AY             16
HETNAM     3AY PYRIMIDINE-2,4,6-TRIAMINE
FORMUL      3AY    C4 H7 N5

RESIDUE   3AZ     20
CONECT      C      3 O    C3   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     4 N    C1   HA   HAA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HXT    1 OXT
END   
HET    3AZ             20
HETNAM     3AZ 3-(aminomethyl)benzoic acid
FORMUL      3AZ    C8 H9 N1 O2

RESIDUE   3B3     33
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C4B  C1A
CONECT      C4B    3 C4A  N5   C8A
CONECT      N5     3 C4B  C6   H5
CONECT      C6     4 N5   CB  H6C1 H6C2
CONECT      C8A    3 C4B  C9   H8A
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  N1
CONECT      C1A    3 C1   C4A  C10
CONECT      CB     4 C6   CA   O16  HB
CONECT      CA     4 CB   N   HAC1 HAC2
CONECT      N      3 CA   HN1  HN2
CONECT      O      1 N1
CONECT      OXT    1 N1
CONECT      N1     3 C10  O    OXT
CONECT      O16    2 CB   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HB     1 CB
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H16    1 O16
END   
HET    3B3             33
HETNAM     3B3 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
FORMUL      3B3    C12 H14 N4 O3

RESIDUE   3B4     33
CONECT      CAJ    4 CAH  CAP  HAJ HAJA
CONECT      CAH    4 CAJ  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAI    4 CAG  CAK  HAI HAIA
CONECT      CAK    4 CAI  CAP  HAK HAKA
CONECT      CAP    4 CAJ  CAK  NAL  HAP
CONECT      NAL    3 CAP  CAN HNAL
CONECT      CAN    3 NAL  CAE  CAO
CONECT      CAE    3 CAN  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAO    3 CAN  CAF  CAM
CONECT      CAM    3 CAO  OAB  OAA
CONECT      OAB    2 CAM HOAB
CONECT      OAA    1 CAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAP    1 CAP
CONECT     HNAL    1 NAL
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HOAB    1 OAB
END   
HET    3B4             33
HETNAM     3B4 2-(cyclohexylamino)benzoic acid
FORMUL      3B4    C13 H17 N1 O2

RESIDUE   3B6     39
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   I7   C3
CONECT      I7     1 C4
CONECT      C3     3 C4   C8   C2
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N9
CONECT      N9     3 C6   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  C12  C13
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C16
CONECT      C16    3 O14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C22  C20
CONECT      C22    2 C19  N22
CONECT      N22    1 C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    3B6             39
HETNAM     3B6 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydr
HETNAM   2 3B6 oxy-2-methylpropanamide
FORMUL      3B6    C18 H14 I1 N3 O3

RESIDUE   3B8     28
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   C8
CONECT      C1     3 C6   C2   O7
CONECT      O11    1 C20
CONECT      C4     3 C5   C3   F9
CONECT      O7     2 C1   C17
CONECT      C8     3 C2   O10  C16
CONECT      F9     1 C4
CONECT      O10    1 C8
CONECT      N12    3 C20 HN12 HN1A
CONECT      C13    3 C14  N18  N19
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 O7   C16  N18
CONECT      N18    2 C13  C17
CONECT      N19    3 C13 HN19 HN1B
CONECT      C20    3 O11  N12  C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT     HN1B    1 N19
END   
HET    3B8             28
HETSYN     3B8 2-Amino-6-fluoro-10-oxo-10H-9-oxa-1-aza-anthracene-3-ca
HETSYN   2 3B8 rboxylic acid amide
HETNAM     3B8 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-car
HETNAM   2 3B8 boxamide
FORMUL      3B8    C13 H8 F1 N3 O3

RESIDUE   3B9     56
CONECT      C15    3 C14  C16  H15
CONECT      C1     3 N1   N2   N4
CONECT      C2     3 C4   N1   N5
CONECT      C3     3 C4   N2   N3
CONECT      C8     4 C7   C9   C10  C11
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N3
CONECT      C9     4 C8   N6   H9   H9A
CONECT      N1     2 C1   C2
CONECT      N2     2 C1   C3
CONECT      N3     2 C3   C7
CONECT      N4     3 C1   HN4 HN4A
CONECT      N5     3 C2   HN5 HN5A
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      N6     3 C9   C12  HN6
CONECT      C12    3 N6   O1   C13
CONECT      O1     1 C12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C15  C13  H14
CONECT      C16    3 C15  C17  O2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O2     2 C16  C19
CONECT      C19    3 O2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    3B9             56
HETNAM     3B9 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylp
HETNAM   2 3B9 ropyl]-4-phenoxybenzamide
FORMUL      3B9    C24 H24 N6 O2

RESIDUE   3BA     48
CONECT      N1     2 C4   C1
CONECT      C3     3 C5   C2   H3
CONECT      N2     2 C7   C6
CONECT      C4     3 N1   C5   N3
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C8     4 C9   C7   C10  C11
CONECT      C7     3 N2   C8   N3
CONECT      C6     3 N2   C5   N6
CONECT      C5     3 C3   C4   C6
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C12    3 C2   O1   N5
CONECT      C13    4 C14  N6   H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C17  N7
CONECT      C16    3 N7   N8   H16
CONECT      C17    3 C15  N8   H17
CONECT      C1     3 N1   C2   N4
CONECT      C2     3 C3   C12  C1
CONECT      N3     2 C4   C7
CONECT      N4     3 C1   HN4 HN4A
CONECT      C11    4 C8   H11 H11A H11B
CONECT      O1     1 C12
CONECT      N5     3 C12  HN5 HN5A
CONECT      N6     3 C6   C13  HN6
CONECT      N7     2 C15  C16
CONECT      N8     3 C16  C17  HN8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HN6    1 N6
CONECT      HN8    1 N8
END   
HET    3BA             48
HETNAM     3BA 7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amin
HETNAM   2 3BA o}pyrido[2,3-d]pyrimidine-6-carboxamide
FORMUL      3BA    C17 H22 N8 O1

RESIDUE   3BB     13
CONECT      BR1    1 C2
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 BR1  C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3BB             13
HETSYN     3BB 3-BROMO-3-BUTEN-1-OL
HETNAM     3BB 3-BROMOBUT-3-EN-1-OL
FORMUL      3BB    C4 H7 Br1 O1

RESIDUE   3BC    108
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C39
CONECT      O34    1 C39
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    3 C36  O38  N40
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  N50
CONECT      O49    1 C48
CONECT      N50    3 C48  C51  C52
CONECT      C51    4 N50 H511 H512 H513
CONECT      C52    4 N50 H521 H522 H523
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    3BC            108
HETSYN     3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETSYN   2 3BC RGININE-N-PHENYLAMIDE
HETNAM     3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPRO
HETNAM   2 3BC PYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,
HETNAM   3 3BC 12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.
HETNAM   4 3BC 1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
FORMUL      3BC    C38 H56 N6 O8

RESIDUE   3BD     55
CONECT      C12    3 O1   C2   N5
CONECT      C13    4 C14  N6   H13 H13A
CONECT      C8     4 C9   C10  C11  C7
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C14    4 C13  N7   H14 H14A
CONECT      C15    4 N7   C16  H15 H15A
CONECT      O1     1 C12
CONECT      N3     2 C4   C7
CONECT      C1     3 C2   N1   N4
CONECT      C2     3 C12  C1   C3
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 N3   N1   C5
CONECT      C7     3 C8   N3   N2
CONECT      N1     2 C1   C4
CONECT      N2     2 C7   C6
CONECT      C5     3 C3   C4   C6
CONECT      C6     3 N2   C5   N6
CONECT      N4     3 C1   HN4 HN4A
CONECT      N5     3 C12  HN5 HN5A
CONECT      N6     3 C13  C6   C16
CONECT      N7     3 C14  C15  C17
CONECT      C16    4 C15  N6   H16 H16A
CONECT      C17    3 N7   N8   N9
CONECT      N8     2 C17  C18
CONECT      C18    3 N8   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N9   H20
CONECT      N9     2 C17  C20
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    3BD             55
HETNAM     3BD 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)
HETNAM   2 3BD pyrido[2,3-d]pyrimidine-6-carboxamide
FORMUL      3BD    C20 H25 N9 O1

RESIDUE   3BE     31
CONECT      CAK    3 CAP  CAU  HAK
CONECT      CAP    3 CAK BRAD  CAI
CONECT     BRAD    1 CAP
CONECT      CAI    3 CAP  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAU    3 CAK  CAJ  CAO
CONECT      CAO    3 CAU  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAT  HAG
CONECT      CAT    3 CAG  CAL  CAS
CONECT      CAL    3 CAT  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAR
CONECT     BRAE    1 CAQ
CONECT      CAR    3 CAQ  OAB  CAV
CONECT      OAB    2 CAR HOAB
CONECT      CAV    3 CAR BRAF  CAS
CONECT     BRAF    1 CAV
CONECT      CAS    3 CAT  CAV  OAC
CONECT      OAC    2 CAS HOAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    3BE             31
HETNAM     3BE 3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy
HETNAM   2 3BE lidene]benzohydrazide
FORMUL      3BE    C14 H9 Br3 N2 O3

RESIDUE   3BH     34
CONECT      O15    2 C8  HO15
CONECT      C8     4 O15  C14  C3   H8
CONECT      C14    4 C8   O19  C13  H14
CONECT      O19    2 C14 HO19
CONECT      C13    4 C14  C18  O7   H13
CONECT      C18    4 C13  O20  H18 H18A
CONECT      O20    2 C18 HO20
CONECT      O7     2 C13  C3
CONECT      C3     4 C8   O7   N1   H3
CONECT      N1     3 C3   C2   C4
CONECT      C2     3 N1   N6   C5
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N16  H12
CONECT      N16    2 C12  C11
CONECT      C11    3 N16  N17  C5
CONECT      N17    3 C11 HN17 HN1A
CONECT      C5     3 C2   C11  N9
CONECT      N9     2 C5   C4
CONECT      C4     3 N1   N9   N10
CONECT      N10    3 C4  HN10 HN1B
CONECT     HO15    1 O15
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO20    1 O20
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN10    1 N10
CONECT     HN1B    1 N10
END   
HET    3BH             34
HETSYN     3BH 8-aminoadenosine
HETNAM     3BH (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethy
HETNAM   2 3BH l)oxolane-3,4-diol
FORMUL      3BH    C10 H14 N6 O4

RESIDUE   3BI     74
CONECT      N1     3 C    HN1 HN1A
CONECT      C2     3 N4   C5   C1
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 N5   C3   H4
CONECT      N5     2 C4   C5
CONECT      C6     4 N6   C3   H6   H6A
CONECT      C7     4 N6   H7   H7A  H7B
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  N6
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C14    3 O    N7   C8
CONECT      C15    4 C16  C17  N7   H15
CONECT      C16    3 C15  O1   O2
CONECT      C      3 N1   N    N2
CONECT      O      1 C14
CONECT      N      2 C    C5
CONECT      O1     2 C16  H29
CONECT      O2     1 C16
CONECT      O8     1 P
CONECT      P      4 O8   O7   C19  C18
CONECT      O7     2 P    H28
CONECT      C19    4 P    C20  H19 H19A
CONECT      C20    4 C19  C24  C21  H20
CONECT      C24    3 C20  O6   O5
CONECT      O6     1 C24
CONECT      O5     2 C24  H30
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  O4   O3
CONECT      O4     2 C23  H27
CONECT      O3     1 C23
CONECT      C18    4 P    C17  H18 H18A
CONECT      C17    4 C15  C18  H17 H17A
CONECT      N7     3 C14  C15  HN7
CONECT      C8     3 C9   C13  C14
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C6   C7   C11
CONECT      C3     3 C4   C6   N4
CONECT      N4     2 C2   C3
CONECT      C5     3 C2   N5   N
CONECT      C1     3 C2   N3   N2
CONECT      N2     2 C    C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H27    1 O4
xxCONECT      H28    1 O7
CONECT      H29    1 O1
CONECT      H30    1 O5
CONECT      H7B    1 C7
END   
HET    3BI             74
HETNAM     3BI (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteri
HETNAM   2 3BI din-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}pro
HETNAM   3 3BI pyl](hydroxy)phosphoryl]methyl}pentanedioic acid
FORMUL      3BI    C25 H31 N8 O9 P1

RESIDUE   3BK     47
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18 CL28  C20
CONECT     CL28    1 C19
CONECT      C20    3 C19 CL29  C21
CONECT     CL29    1 C20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C18  C22  C16
CONECT      C16    4 C17  N15  H16 H16A
CONECT      N15    3 C16  C6  HN15
CONECT      C6     3 N15  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N27  N1
CONECT      N27    3 C4  HN27 HN2A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C10
CONECT      C10    4 N5   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C23  C13  H12
CONECT      C23    4 C12  O26  H23 H23A
CONECT      O26    2 C23 HO26
CONECT      C13    4 C12  O25  C14  H13
CONECT      O25    2 C13 HO25
CONECT      C14    4 C10  C13  O24  H14
CONECT      O24    2 C14 HO24
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN15    1 N15
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO26    1 O26
CONECT      H13    1 C13
CONECT     HO25    1 O25
CONECT      H14    1 C14
CONECT     HO24    1 O24
END   
HET    3BK             47
HETSYN     3BK 8-[(3,4-dichlorobenzyl)amino]adenosine
HETNAM     3BK (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methyla
HETNAM   2 3BK mino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
FORMUL      3BK    C17 H18 Cl2 N6 O4

RESIDUE   3BM     40
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  I23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05 CL24
CONECT      N07    3 C01  C08 HN07
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F26
CONECT      C13    3 C08  C12  F25
CONECT      C14    3 C09  N15  O16
CONECT      N15    3 C14  O17 HN15
CONECT      O16    1 C14
CONECT      O17    2 N15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  O22  H20 H20A
CONECT      O21    2 C19 HO21
CONECT      O22    2 C20 HO22
CONECT      I23    1 C04
CONECT     CL24    1 C06
CONECT      F25    1 C13
CONECT      F26    1 C12
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HN07    1 N07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
END   
HET    3BM             40
HETNAM     3BM 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxy
HETNAM   2 3BM propyl]oxy}-3,4-difluorobenzamide
FORMUL      3BM    C16 H14 Cl1 F2 I1 N2 O4

RESIDUE   3BN     71
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2   H31  H32
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   C22
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C17  C21
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    3BN             71
HETNAM     3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HY
HETNAM   2 3BN DROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
FORMUL      3BN    C29 H33 N3 O5 S1

RESIDUE   3BP     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H1
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C7  H11A H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     3 C26 HN21 HN22
CONECT      C11    3 C7   C6   H11
CONECT      C7     3 C1   C11  C3
CONECT      C3     3 C7   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C13    3 C4   C6   C21
CONECT      C6     3 C11  C13  H6
CONECT      C12    3 C10  C29  H12
CONECT      C10    3 C12  C21  H10
CONECT      C21    3 C13  C10  C27
CONECT      C27    3 C21  C14  H27
CONECT      C14    3 C27  C29  H14
CONECT      C29    3 C12  C14  H29
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H1     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H27    1 C27
CONECT      H14    1 C14
CONECT      H29    1 C29
END   
HET    3BP             78
HETNAM     3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO
HETNAM   2 3BP )-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAM
HETNAM   3 3BP IDE)
FORMUL      3BP    C30 H36 N6 O5 S1

RESIDUE   3BR     11
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3BR             11
HETNAM     3BR 1-BROMOPROPANE
FORMUL      3BR    C3 H7 Br1

RESIDUE   3BS     51
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  CAH  NAX
CONECT      CAS    4 CAR  HAS HASA HASB
CONECT      CAH    4 CAR  HAH HAHA HAHB
CONECT      NAX    3 CAR  OAY  CAW
CONECT      OAY    2 NAX HOAY
CONECT      CAW    4 NAX  CAV  CAZ  CAU
CONECT      CAV    4 CAW  HAV HAVA HAVB
CONECT      CAZ    4 CAW  HAZ HAZA HAZB
CONECT      CAU    4 CAW  CAP  HAU HAUA
CONECT      CAP    4 CAQ  CAU  NAO  HAP
CONECT      NAO    3 CAP  CAN HNAO
CONECT      CAN    3 NAO  SAT  NAM
CONECT      SAT    1 CAN
CONECT      NAM    3 CAN  CAL HNAM
CONECT      CAL    3 NAM  CAF  CAK
CONECT      CAF    3 CAL  CAE CLAG
CONECT      CAE    3 CAF  CAD  HAE
CONECT     CLAG    1 CAF
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAD  HAJ
CONECT      CAD    3 CAE  CAJ  SAC
CONECT      SAC    4 CAD  OAI  OAA  NAB
CONECT      OAI    1 SAC
CONECT      OAA    1 SAC
CONECT      NAB    3 SAC HNAB HNAA
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT     HOAY    1 OAY
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAP    1 CAP
CONECT     HNAO    1 NAO
CONECT     HNAM    1 NAM
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    3BS             51
HETSYN     3BS (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2
HETSYN   2 3BS ,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
HETNAM     3BS 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-
HETNAM   2 3BS yl)carbamothioyl]amino}benzenesulfonamide
FORMUL      3BS    C16 H25 Cl1 N4 O3 S2

RESIDUE   3BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C   HN21
CONECT      C      3 N1   N2   S
CONECT      S      2 CA   C
CONECT      C3     3 C2   C4   CD
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 CB   C2   C6
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C3   C5   H41
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      CD     4 C3   CC  HCD1 HCD2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    2 C'  HN2'
CONECT      C'     3 N1'  N2'  S'
CONECT      S'     2 CC   C'
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
END   
HET    3BT             36
HETSYN     3BT S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     3BT 2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 3BT ISOTHIOUREA
FORMUL      3BT    C12 H18 N4 S2

RESIDUE   3BZ     15
CONECT      CL3    1 C3
CONECT      C3     3 CL3  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O2   O1
CONECT      O2     1 C
CONECT      O1     2 C    H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    3BZ             15
HETNAM     3BZ 3-chlorobenzoate
FORMUL      3BZ    C7 H5 Cl1 O2

RESIDUE   3C3     35
CONECT      N16    3 C8  H161 H162
CONECT      C8     3 N16  N10  C4
CONECT      N10    3 C8   O14  H10
CONECT      O14    2 N10  N12
CONECT      N12    3 O14  C4   H12
CONECT      C4     3 C8   N12  C1
CONECT      C1     3 C4   N3   N7
CONECT      N3     2 C1   C2
CONECT      N7     3 C1   C18  N5
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      N5     2 N7   C2
CONECT      C2     3 N3   N5   C6
CONECT      C6     3 C2   N13  C9
CONECT      N13    3 C6   O15  H13
CONECT      O15    2 N13  N11
CONECT      N11    3 O15  C9   H11
CONECT      C9     3 C6   N11  N17
CONECT      N17    3 C9  H171 H172
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 N13
CONECT      H11    1 N11
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    3C3             35
HETNAM     3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYD
HETNAM   2 3C3 RO-1,2,5-OXADIAZOL-3-AMINE)
FORMUL      3C3    C9 H15 N9 O2

RESIDUE   3C4     19
CONECT      O2     1 C
CONECT      C      3 O2   O1   CG
CONECT      O1     2 C    HO1
CONECT      CG     4 C    CA   HG1  HG2
CONECT      CA     3 CG   CD2  CD1
CONECT      CD2    3 CA   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CL     1 CE1
CONECT      CE1    3 CZ   CL   CD1
CONECT      CD1    3 CA   CE1  HD1
CONECT      HO1    1 O1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
END   
HET    3C4             19
HETNAM     3C4 (3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
FORMUL      3C4    C8 H7 Cl1 O3

RESIDUE   3CA     26
CONECT      O1     1 C9
CONECT      C9     3 O1   O91  C8
CONECT      O91    2 C9   H91
CONECT      C8     3 C9   C10  C7
CONECT      C10    3 C8   O10  C11
CONECT      O10    2 C10  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C7   C3
CONECT      C7     3 C8   C13  H7
CONECT      C3     3 C13  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   CL   C5
CONECT      CL     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H91    1 O91
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    3CA             26
HETNAM     3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACI
HETNAM   2 3CA D
FORMUL      3CA    C13 H8 Cl2 O3

RESIDUE   3CB     78
CONECT      C15    3 O1   N17  C5
CONECT      O1     1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C2  H201 H202
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H2
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C32  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C20  N5   N3
CONECT      N5     3 C2  HN51 HN52
CONECT      N3     2 C2   HN3
CONECT      C1     4 C4   C5   C3   H1
CONECT      C4     4 C1   C6   H41  H42
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C6     4 C4   H61  H62  H63
CONECT      C8     3 C9   C7   C13
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C10  C14
CONECT      C10    3 C12  C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C8   C11  H13
CONECT      N2     3 C26 HN21 HN22
CONECT      C14    3 C12  O2   O5
CONECT      O2     2 C14  HO2
CONECT      O5     1 C14
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H2     1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    3CB             78
HETSYN     3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMO
HETSYN   2 3CB YL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-B
HETSYN   3 3CB ENZOIC ACID
HETNAM     3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(I
HETNAM   2 3CB MINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE
FORMUL      3CB    C27 H37 N7 O6 S1

RESIDUE   3CC     49
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     4 C5   C8   H91  H92
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C8   C10  HN2
CONECT      C10    3 N2   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    3CC             49
HETNAM     3CC N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-
HETNAM   2 3CC propylpentanamide
FORMUL      3CC    C17 H26 N2 O3 S1

RESIDUE   3CD     73
CONECT      O1A    2 PA   H1A
CONECT      PA     4 O1A  O2A  O3   O5B
CONECT      O2A    1 PA
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   H2N
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  C3D  O4D  H4D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  HA
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  HB
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1N  H1D
CONECT      N1N    3 C1D  C6N  C2N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C2N    3 N1N  C3N  HC
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N  CL1  H89  H8N
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HD
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HE
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A  H66  H67
CONECT      CL1    1 C8N
CONECT      H89    1 C8N
xxCONECT      H1A    1 O1A
xxCONECT      H2N    1 O2N
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      HA     1 O3D
CONECT      H2D    1 C2D
CONECT      HB     1 O2D
CONECT      H1D    1 C1D
CONECT      H6N    1 C6N
CONECT      HC     1 C2N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H8N    1 C8N
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      HD     1 O3B
CONECT      H2B    1 C2B
CONECT      HE     1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT      H66    1 N6A
CONECT      H67    1 N6A
END   
HET    3CD             73
HETSYN     3CD 3-CAPAD
HETNAM     3CD 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE
FORMUL      3CD    C22 H28 Cl1 N6 O14 P2 1+

RESIDUE   3CE     14
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C3
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    3CE             14
HETNAM     3CE 3-chlorobenzene-1,2-diol
FORMUL      3CE    C6 H5 Cl1 O2

RESIDUE   3CF     24
CONECT      C      3 OXT  CA   O
CONECT      N      3 CA   HN   HNA
CONECT      OXT    2 C    HXT
CONECT      C1     2 N1   CE1
CONECT      N1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 C1   CZ   CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    3CF             24
HETNAM     3CF 3-cyano-L-phenylalanine
FORMUL      3CF    C10 H10 N2 O2

RESIDUE   3CH     13
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C3     3 C4   C2   CL
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   OH
CONECT      OH     2 C1   HO
CONECT      CL     1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HO     1 OH
END   
HET    3CH             13
HETNAM     3CH 3-CHLOROPHENOL
FORMUL      3CH    C6 H5 Cl1 O1

RESIDUE   3CL     12
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CL5  H41  H42
CONECT      CL5    1 C4
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    3CL             12
HETNAM     3CL 3-CHLOROPROPANOL
FORMUL      3CL    C3 H7 Cl1 O1

RESIDUE   3CM     70
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C40
CONECT      O4     2 C4   HO4
CONECT      C10    4 C20  O10  O50  H10
CONECT      C20    4 C10  C30  O20  H20
CONECT      C30    4 C20  C40  O30  H30
CONECT      C40    4 O1   C30  C50  H40
CONECT      C50    4 C40  C60  O50  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C11
CONECT      O20    2 C20 HO20
CONECT      O30    2 C30 HO30
CONECT      O50    2 C10  C50
CONECT      O60    2 C60 HO60
CONECT      C11    4 O10  C21 H111 H112
CONECT      C21    4 C11  C31 H211 H212
CONECT      C31    4 C21  C12 H311 H312
CONECT      C12    4 C31  C22  C62  H12
CONECT      C22    4 C12  C32  H6   H22
CONECT      C32    4 C22  C42  H7   H32
CONECT      C42    4 C32  C52 H421 H422
CONECT      C52    4 C42  C62  H8   H52
CONECT      C62    4 C12  C52  H9   H62
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H12    1 C12
CONECT      H6     1 C22
CONECT      H7     1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H8     1 C52
CONECT      H9     1 C62
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     HO60    1 O60
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H52    1 C52
CONECT      H62    1 C62
END   
HET    3CM             70
HETSYN     3CM CYMAL-3
HETNAM     3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETNAM   2 3CM UCOPYRANOSIDE
FORMUL      3CM    C21 H38 O11

RESIDUE   3CN     13
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   ND   HC1  HC2
CONECT      ND     3 CC  HND1 HND2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT     HND1    1 ND
CONECT     HND2    1 ND
END   
HET    3CN             13
HETNAM     3CN 3-AMINOPROPANE
FORMUL      3CN    C3 H9 N1

RESIDUE   3CO      1
END   
HET    3CO              1
HETNAM     3CO COBALT (III) ION
FORMUL      3CO    Co1 3+

RESIDUE   3CP     96
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA  HB1  HB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      S      2 CP1  CS1
CONECT      CS1    4 S    CS2 HS11 HS12
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT      HB1    1 CPB
CONECT      HB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT      HN2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HN1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HOS5    1 OS5
END   
HET    3CP             96
HETNAM     3CP 3-CARBOXYPROPYL-COENZYME A
FORMUL      3CP    C25 H42 N7 O18 P3 S1

RESIDUE   3CS     80
CONECT      C1     3 C2   C7   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N26
CONECT      C10    4 C9   O27 H101 H102
CONECT      C11    3 C12  C13  O27
CONECT      C12    3 C11  C16  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C12  C15  C28
CONECT      C19    3 C20  C18  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C24  H21
CONECT      C22    3 C24  C23  H22
CONECT      C24    3 C21  C22  I25
CONECT      N26    2 C9   C6
CONECT      C30    4 C33  C29 H301 H302
CONECT      C31    4 C33 H311 H312 H313
CONECT      C32    4 C33 H321 H322 H323
CONECT      C33    4 C30  C31  C32  C34
CONECT      C34    4 C33 H341 H342 H343
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   N26  C5
CONECT      N17    3 C15  C18  C36
CONECT      C18    4 C19  N17 H181 H182
CONECT      C23    3 C19  C22  H23
CONECT      I25    1 C24
CONECT      O27    2 C10  C11
CONECT      C28    3 C16  C29  C36
CONECT      C29    3 C30  C28  O35
CONECT      O35    1 C29
CONECT      C36    3 N17  C28  C37
CONECT      C37    4 C36  C40 H371 H372
CONECT      C38    4 C40 H381 H382 H383
CONECT      C39    4 C40 H391 H392 H393
CONECT      C40    4 C37  C38  C39  C41
CONECT      C41    3 C40  O42  O43
CONECT      O42    1 C41
CONECT      O43    2 C41 HO43
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO43    1 O43
END   
HET    3CS             80
HETNAM     3CS 3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLI
HETNAM   2 3CS N-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACI
HETNAM   3 3CS D
FORMUL      3CS    C36 H37 I1 N2 O4

RESIDUE   3CU     29
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C7A  C6   HA
CONECT      C7A    4 C7   C1   N4   H7A
CONECT      C1     4 C7A  O1   C2   H1
CONECT      O1     2 C1   HB
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HC
CONECT      C3     4 C2   C8   N4   H3
CONECT      C8     4 C3   O8  H8C1 H8C2
CONECT      O8     2 C8   H8
CONECT      N4     3 C7A  C3   C5
CONECT      C5     4 N4   C6  H5C1 H5C2
CONECT      C6     4 C7   C5   OXT  H6
CONECT      OXT    2 C6   HOT
CONECT      H7     1 O7
CONECT      HA     1 C7
CONECT      H7A    1 C7A
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HB     1 O1
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H8     1 O8
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HOT    1 OXT
END   
HET    3CU             29
HETSYN     3CU (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrr
HETSYN   2 3CU olizine-1,2,6,7-tetrol
HETNAM     3CU CASUARINE
FORMUL      3CU    C8 H15 N1 O5

RESIDUE   3CX     34
CONECT      OAA    1 SAO
CONECT      OAB    1 SAO
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 SAO HOAD
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAH  HAF HAFA
CONECT      CAG    4 CAE  CAI  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAG  CAN  HAI HAIA
CONECT      CAJ    4 NAL  CAM  HAJ HAJA
CONECT      CAK    4 CAM  SAO  HAK HAKA
CONECT      NAL    3 CAJ  CAN HNAL
CONECT      CAM    4 OAC  CAJ  CAK  HAM
CONECT      CAN    4 CAH  CAI  NAL  HAN
CONECT      SAO    4 OAA  OAB  OAD  CAK
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    3CX             34
HETNAM     3CX (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac
HETNAM   2 3CX id
FORMUL      3CX    C9 H19 N1 O4 S1

RESIDUE   3CY     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   S1   H71  H72
CONECT      S1     2 C7   C8
CONECT      C8     4 S1   C9   H81  H82
CONECT      C9     3 C8   C10  O1
CONECT      C10    4 C9   N1   C11  H10
CONECT      O1     1 C9
CONECT      N1     3 C10  C13  HN1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     2 C12  HO3
CONECT      C13    3 N1   O4   C14
CONECT      O4     1 C13
CONECT      C21    3 N2   C16  C20
CONECT      N2     3 C21  C14  C25
CONECT      C14    4 C13  N2   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C21  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  C22
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  N3   H24
CONECT      C25    3 N2   C24  O5
CONECT      O5     1 C25
CONECT      N3     3 C24  C26  HN3
CONECT      C26    3 N3   C27  O6
CONECT      C27    4 C26  N4   C28  H27
CONECT      O6     1 C26
CONECT      N4     3 C27  C30  HN4
CONECT      C30    3 N4   C31  O9
CONECT      C31    4 C30 H311 H312 H313
CONECT      O9     1 C30
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O8   O7
CONECT      O8     2 C29  HO8
CONECT      O7     1 C29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO8    1 O8
END   
HET    3CY             79
HETNAM     3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4-O
HETNAM   2 3CY XO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL}CAR
HETNAM   3 3CY BONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID
FORMUL      3CY    C31 H34 N4 O9 S1

RESIDUE   3CZ     56
CONECT      O3     1 N2
CONECT      N2     3 O3   O4   C5
CONECT      O4     1 N2
CONECT      C5     3 N2   C12  C13
CONECT      C12    3 C5   C14  H12
CONECT      C14    3 C12  C6   H14
CONECT      C13    3 C5   C15  H13
CONECT      C15    3 C13  C6   H15
CONECT      C6     3 C14  C15  N3
CONECT      N3     3 C6   C4   C7
CONECT      C4     4 N3   C1   H4   H4A
CONECT      C1     4 C4   C22  N1   H1
CONECT      C22    4 C1   H22 H22A H22B
CONECT      C7     4 N3   C2   H7   H7A
CONECT      C2     4 C7   N1   H2   H2A
CONECT      N1     3 C1   C2   S1
CONECT      S1     4 N1   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 S1   C10  C11
CONECT      C10    3 C3   C17  H10
CONECT      C17    3 C10  C9   H17
CONECT      C11    3 C3   C16  H11
CONECT      C16    3 C11  C9   H16
CONECT      C9     3 C17  C16  C8
CONECT      C8     4 C9   C21  C20  C19
CONECT      C21    4 C8   H21 H21A H21B
CONECT      C20    4 C8   H20 H20A H20B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    3CZ             56
HETNAM     3CZ (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nit
HETNAM   2 3CZ rophenyl)piperazine
FORMUL      3CZ    C21 H27 N3 O4 S1

RESIDUE   3D1     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    3D1             31
HETSYN     3D1 2'-DEOXYADENOSINE
HETNAM     3D1 (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr
HETNAM   2 3D1 oxymethyl)furan-3-ol
FORMUL      3D1    C10 H13 N5 O3

RESIDUE   3D3     23
CONECT      N1     2 C3   C5
CONECT      C3     3 N1   N7   C2
CONECT      N7     2 C3   C9
CONECT      C9     3 N7   N8   H9
CONECT      N8     2 C9   C6
CONECT      C6     3 N8   N13  C2
CONECT      N13    3 C6  H131 H132
CONECT      C2     3 C3   C6   N4
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N1   N4   S10
CONECT      S10    2 C5   C14
CONECT      C14    4 S10  C11 H141 H142
CONECT      C11    3 C14  O12  N15
CONECT      O12    1 C11
CONECT      N15    3 C11 H151 H152
CONECT      H9     1 C9
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H4     1 N4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    3D3             23
HETNAM     3D3 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
FORMUL      3D3    C7 H8 N6 O1 S1

RESIDUE   3DA     36
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP3    1 O3P
END   
HET    3DA             36
HETNAM     3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      3DA    C10 H14 N5 O6 P1

RESIDUE   3DB     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      S1     4 C6   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   HN1
CONECT      C7     3 N1   S2   N2
CONECT      S2     2 C7   C8
CONECT      N2     2 C7   N3
CONECT      N3     2 N2   C8
CONECT      C8     3 S2   N3   S3
CONECT      S3     4 C8   O3   O4   N4
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      N4     3 S3   HN4 HN4A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    3DB             27
HETNAM     3DB 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami
HETNAM   2 3DB de
FORMUL      3DB    C8 H8 N4 O4 S3

RESIDUE   3DD     30
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    3 C3'  O4A  O4B
CONECT      O4A    2 C4' HO4A
CONECT      O4B    1 C4'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HO4A    1 O4A
END   
HET    3DD             30
HETNAM     3DD (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-D
HETNAM   2 3DD IHYDROXYBUTANOIC ACID
FORMUL      3DD    C10 H12 N4 O4

RESIDUE   3DE     35
CONECT      C14    3 O15  C10  O1
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C10    3 C14  C11  C8
CONECT      C11    3 C10  N13  C12
CONECT      N13    3 C11  N1   H13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C8     3 C10  C9   N1
CONECT      C9     4 C8   H91  H92  H93
CONECT      N1     3 N13  C8   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O1     1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    3DE             35
HETNAM     3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETH
HETNAM   2 3DE YL ESTER
FORMUL      3DE    C14 H17 N2 O2 1+

RESIDUE   3DG     32
CONECT      N9     3 C1'  C8   C4
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O2'    2 C2'  H1
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1     1 O2'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3DG             32
HETSYN     3DG 3-DEOXYGUANOSINE
HETNAM     3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
FORMUL      3DG    C10 H13 N5 O4

RESIDUE   3DH     38
CONECT      CB     4 CG   HB   HBA  HBB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    3DH             38
HETSYN     3DH S-adenosylethane
HETNAM     3DH 5'-S-ethyl-5'-thioadenosine
FORMUL      3DH    C12 H17 N5 O3 S1

RESIDUE   3DK     45
CONECT      F29    1 C24
CONECT      C24    3 F29  C23  C25
CONECT      C23    3 C24  C22  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C27  H3
CONECT      C27    3 C26  F28  C22
CONECT      F28    1 C27
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  N17  H4   H5
CONECT      N17    3 C21  C16  N18
CONECT      C16    3 N17  C10  H6
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C10  H7
CONECT      C10    3 C16  C19  C9
CONECT      C9     3 C10  C8   C5
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C4   H9
CONECT      C4     3 N7   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H10
CONECT      C5     3 C9   C4   C6
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 C2   C6   C11
CONECT      C11    3 C1   C15  C12
CONECT      C15    3 C11  N14  H12
CONECT      N14    3 C15  C20  N13
CONECT      C20    4 N14  H13  H14  H15
CONECT      N13    2 N14  C12
CONECT      C12    3 C11  N13  H16
CONECT      H1     1 C23
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C16
CONECT      H7     1 C19
CONECT      H8     1 C8
CONECT      H9     1 N7
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C15
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C12
END   
HET    3DK             45
HETNAM     3DK 3-[1-(2,5-difluorobenzyl)-1H-pyrazol-4-yl]-5-(1-methyl-
HETNAM   2 3DK 1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      3DK    C21 H16 F2 N6

RESIDUE   3DM     21
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H7   H7A  H7B
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O3
CONECT      O3     2 C6   C8
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    3DM             21
HETNAM     3DM 2,6-dimethoxyphenol
FORMUL      3DM    C8 H10 O3

RESIDUE   3DP     47
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    4 CAA  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAN HAL1 HAL2
CONECT      CAN    4 CAL  NAQ HAN1 HAN2
CONECT      NAQ    4 CAN  CAB  CAC  CAO
CONECT      CAB    4 NAQ HAB1 HAB2 HAB3
CONECT      CAC    4 NAQ HAC1 HAC2 HAC3
CONECT      CAO    4 NAQ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAP HAM1 HAM2
CONECT      CAP    4 CAM  SAR HAP1 HAP2
CONECT      SAR    4 CAP  OAF  OAE  OAD
CONECT      OAF    1 SAR
CONECT      OAE    1 SAR
CONECT      OAD    1 SAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    3DP             47
HETNAM     3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
FORMUL      3DP    C13 H29 N1 O3 S1

RESIDUE   3DQ     40
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAJ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAI  CAH  CAL
CONECT      CAL    4 CAQ  CAU HAL1 HAL2
CONECT      CAU    4 CAL  CAP  CAV  HAU
CONECT      CAP    3 CAU  OAC  CAT
CONECT      OAC    1 CAP
CONECT      CAT    4 CAP  OAF  CAS  HAT
CONECT      OAF    2 CAT  HAF
CONECT      CAS    4 CAT  OAE  CAM  HAS
CONECT      OAE    2 CAS  HAE
CONECT      CAM    4 CAS  CAV HAM1 HAM2
CONECT      CAV    4 CAU  CAM  CAO  OAG
CONECT      CAO    3 CAV  OAB  OAD
CONECT      OAB    1 CAO
CONECT      OAD    2 CAO  HAD
CONECT      OAG    2 CAV  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAF    1 OAF
CONECT      HAS    1 CAS
CONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 OAG
CONECT      HAD    1 OAD
END   
HET    3DQ             40
HETNAM     3DQ (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox
HETNAM   2 3DQ y-3-oxocyclohexane-1-carboxylic acid
FORMUL      3DQ    C15 H18 O7

RESIDUE   3DR     23
CONECT      O5'    2 P    C5'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4' H1'1 H1'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H4'1    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    3DR             23
HETSYN     3DR ABASIC DIDEOXYRIBOSE
HETNAM     3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      3DR    C5 H11 O6 P1

RESIDUE   3DS     20
CONECT      OAA    1 CAH
CONECT      OAB    1 CAI
CONECT      OAC    2 CAH HOAC
CONECT      OAD    2 CAK HOAD
CONECT      OAE    2 CAL HOAE
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    4 CAJ  CAK  HAG HAGA
CONECT      CAH    3 OAA  OAC  CAJ
CONECT      CAI    3 OAB  CAF  CAL
CONECT      CAJ    3 CAF  CAG  CAH
CONECT      CAK    4 OAD  CAG  CAL  HAK
CONECT      CAL    4 OAE  CAI  CAK  HAL
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    3DS             20
HETSYN     3DS 3-dehydroshikimate
HETNAM     3DS (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic 
HETNAM   2 3DS acid
FORMUL      3DS    C7 H8 O5

RESIDUE   3DT     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   CN
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      CN     4 N3   HN   HNA  HNB
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HNB    1 CN
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3DT             34
HETNAM     3DT 3-methylthymidine
FORMUL      3DT    C11 H16 N2 O5

RESIDUE   3EA     57
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  O4   C6
CONECT      O4     2 C5   N3
CONECT      N3     2 O4   C2
CONECT      C2     3 N3   C1   C6
CONECT      C1     4 C2   F34  F33  F32
CONECT      F34    1 C1
CONECT      F33    1 C1
CONECT      F32    1 C1
CONECT      C6     3 C5   C2   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   O14
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  N27
CONECT      C21    3 C20  C22  C25
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    3 C22  C26  C28
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  O31  O30
CONECT      O31    2 C29  H31
CONECT      O30    1 C29
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 O31
END   
HET    3EA             57
HETNAM     3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-Y
HETNAM   2 3EA LOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
FORMUL      3EA    C24 H23 F3 N2 O5

RESIDUE   3EB     24
CONECT      C      3 O    CA   OXT
CONECT      O      2 C    H
CONECT      CA     4 C    C2  HA1C HA2C
CONECT      OAB    1 CAL
CONECT      OAD    2 CAL  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAM  C2
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAL    3 OAB  OAD  CAN
CONECT      CAM    3 CAG  CAN  HAM
CONECT      CAN    3 CAH  CAL  CAM
CONECT      OXT    1 C
CONECT      C2     4 CA   CAG H21C H22C
CONECT      H      1 O
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
END   
HET    3EB             24
HETNAM     3EB 3-(2-CARBOXYETHYL)BENZOIC ACID
FORMUL      3EB    C10 H10 O4

RESIDUE   3EF     89
CONECT      OAB    1 CBM
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAK    3 CAH  CAQ  HAK
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAQ    3 CAK  CBP  HAQ
CONECT      CAR    3 CAL  CBP  HAR
CONECT      CBB    4 OBJ  CBP  HBB HBBA
CONECT      OBJ    2 CBB  CBM
CONECT      CBM    3 OAB  OBJ  NBI
CONECT      CBP    3 CAQ  CAR  CBB
CONECT      OAD    1 PBY
CONECT      PBY    4 OAD  OAG  CBX  CBF
CONECT      OAG    2 PBY HOAG
CONECT      CBX    4 PBY  NBI  CBE  HBX
CONECT      NBI    3 CBM  CBX HNBI
CONECT      CBE    4 CBX  CBQ  HBE HBEA
CONECT      CBQ    3 CBE  CAS  CAT
CONECT      CAS    3 CBQ  CAM  HAS
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAI  CAT  HAN
CONECT      CAT    3 CBQ  CAN  HAT
CONECT      OAC    1 CBN
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAO    3 CAJ  CAU  HAO
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAU    3 CAO  CBT  HAU
CONECT      CAV    3 CAP  CBT  HAV
CONECT      CBA    3 CBS  CBU HBAA
CONECT      CBC    4 CBS  CBV  HBC HBCA
CONECT      CBF    4 PBY  CBV  HBF HBFA
CONECT      NBG    2 OBK  CBU
CONECT      OBK    2 NBG  CBS
CONECT      CBN    3 OAC  CBV  N
CONECT      CBS    3 CBA  CBC  OBK
CONECT      CBT    3 CAU  CAV  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      N      3 CBN  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C   HOXT
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
xxCONECT     HOAG    1 OAG
CONECT      HBX    1 CBX
CONECT     HNBI    1 NBI
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HAS    1 CAS
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBV    1 CBV
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
END   
HET    3EF             89
HETNAM     3EF N-{(2S)-3-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-p
HETNAM   2 3EF henylethyl](hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol
HETNAM   3 3EF -5-yl)methyl]propanoyl}-L-tyrosine
FORMUL      3EF    C38 H38 N3 O9 P1

RESIDUE   3EG     16
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      FAC    1 CG
CONECT      FAD    1 CG
CONECT      FAE    1 CG
CONECT      CG     4 CB   FAC  FAD  FAE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    3EG             16
HETNAM     3EG (2S)-2-amino-4,4,4-trifluorobutanoic acid
FORMUL      3EG    C4 H6 F3 N1 O2

RESIDUE   3EJ     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      C10    4 C5   N11  H10 H10A
CONECT      N11    3 C10  N12  N15
CONECT      N12    2 N11  N13
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 N11  C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  C22
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  O26
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C27  C31
CONECT      O26    1 C22
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F32
CONECT      C31    3 C25  C30  H31
CONECT      F32    1 C30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    3EJ             49
HETNAM     3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-te
HETNAM   2 3EJ trazol-2-yl)methyl]benzoic acid
FORMUL      3EJ    C22 H17 F1 N6 O3

RESIDUE   3EK     59
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C30  H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  C13
CONECT      N11    2 C10  C12
CONECT      C12    3 N8   N11  H12
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C20
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C20    3 C17  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  F32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C4   O31  O33
CONECT      O31    1 C30
CONECT      F32    1 C27
CONECT      O33    2 C30 HO33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO33    1 O33
END   
HET    3EK             59
HETSYN     3EK (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyr
HETSYN   2 3EK idin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarb
HETSYN   3 3EK oxylic acid
HETNAM     3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyri
HETNAM   2 3EK din-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarbo
HETNAM   3 3EK xylic acid
FORMUL      3EK    C24 H26 F1 N5 O3

RESIDUE   3EP     22
CONECT      P1     3 C1   C3   C5
CONECT      C1     4 P1   C2   H12  H11
CONECT      C2     4 C1   H23  H22  H21
CONECT      C3     4 P1   C4   H32  H31
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     4 P1   C6   H52  H51
CONECT      C6     4 C5   H63  H62  H61
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
END   
HET    3EP             22
HETNAM     3EP TRIETHYLPHOSPHANE
FORMUL      3EP    C6 H15 P1

RESIDUE   3EQ     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   S21
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C10  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S17  C19
CONECT      S17    2 C16  C18
CONECT      C18    4 S17  H18 H18A H18B
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      S21    4 N5   O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C38
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O28  C33
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    3 C29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30 HO32
CONECT      C33    3 C27  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C24  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HO32    1 O32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    3EQ             69
HETNAM     3EQ [(4-{butyl[2-methyl-4'-(methylsulfanyl)biphenyl-3-yl]su
HETNAM   2 3EQ lfamoyl}naphthalen-1-yl)oxy]acetic acid
FORMUL      3EQ    C30 H31 N1 O5 S2

RESIDUE   3ES     89
CONECT      CBM    3 OAB  OBJ  NBI
CONECT      OAB    1 CBM
CONECT      OBJ    2 CBM  CBB
CONECT      CBB    4 OBJ  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAQ  CAR
CONECT      CAQ    3 CBP  CAK  HAQ
CONECT      CAK    3 CAQ  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAR    3 CBP  CAL  HAR
CONECT      OAD    1 PBY
CONECT      PBY    4 OAD  OAG  CBX  CBF
CONECT      OAG    2 PBY  HAG
CONECT      CBX    4 PBY  NBI  CBE  HBX
CONECT      NBI    3 CBM  CBX  HBI
CONECT      CBE    4 CBX  CBQ HBE1 HBE2
CONECT      CBQ    3 CBE  CAS  CAT
CONECT      CAS    3 CBQ  CAM  HAS
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAI  CAT  HAN
CONECT      CAT    3 CBQ  CAN  HAT
CONECT      CBC    4 CBS  CBV HBC1 HBC2
CONECT      CBS    3 CBC  CBA  OBK
CONECT      CBA    3 CBS  CBU  HBA
CONECT      OBK    2 CBS  NBG
CONECT      NBG    2 OBK  CBU
CONECT      CBU    3 CBA  NBG  CBT
CONECT      CBT    3 CBU  CAU  CAV
CONECT      CAU    3 CBT  CAO  HAU
CONECT      CAO    3 CAU  CAJ  HAO
CONECT      CAJ    3 CAO  CAP  HAJ
CONECT      CAP    3 CAJ  CAV  HAP
CONECT      CAV    3 CBT  CAP  HAV
CONECT      CBF    4 PBY  CBV HBF1 HBF2
CONECT      CBV    4 CBC  CBF  CBN  HBV
CONECT      CBN    3 CBV  OAC  N
CONECT      OAC    1 CBN
CONECT      N      3 CBN  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
xxCONECT      HAG    1 OAG
CONECT      HBX    1 CBX
CONECT      HBI    1 NBI
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HAS    1 CAS
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAT    1 CAT
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBV    1 CBV
CONECT      HBA    1 CBA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    3ES             89
HETNAM     3ES [(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S
HETNAM   2 3ES )-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL
HETNAM   3 3ES )PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PR
HETNAM   4 3ES OPYL}AMINO)-3-(4-HYDROXY-PHENYL)
FORMUL      3ES    C38 H38 N3 O9 P1

RESIDUE   3ET     50
CONECT      O35    1 C34
CONECT      C34    3 O35  C36  O33
CONECT      C36    4 C34  C38  N37  H36
CONECT      C38    4 C36  O39  H38 H38A
CONECT      O39    2 C38 HO39
CONECT      N37    3 C36 HN37 HN3A
CONECT      O33    2 C34  C32
CONECT      C32    4 O33  C22  H32 H32A
CONECT      C22    4 C32  N1   C25  H22
CONECT      N1     3 C22  HN1 HN1A
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25  C30
CONECT      C30    4 O15  C24  H30 H30A
CONECT      C24    4 C30  C27  N3   H24
CONECT      C27    3 C24  O14  O12
CONECT      O14    1 C27
CONECT      O12    2 C27 HO12
CONECT      N3     3 C24  C21  HN3
CONECT      C21    3 N3   O9   C18
CONECT      O9     1 C21
CONECT      C18    3 C21  C3   C15
CONECT      C3     3 C18  O3   C6
CONECT      O3     2 C3   HO3
CONECT      C6     3 C3   O6   C9
CONECT      O6     2 C6   HO6
CONECT      C9     3 C6   C12  H9
CONECT      C12    3 C9   C15  H12
CONECT      C15    3 C18  C12  H15
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HO39    1 O39
CONECT     HN37    1 N37
CONECT     HN3A    1 N37
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H24    1 C24
CONECT     HO12    1 O12
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    3ET             50
HETNAM     3ET O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydr
HETNAM   2 3ET oxyphenyl)carbonyl]-L-serine
FORMUL      3ET    C16 H21 N3 O10

RESIDUE   3EV     74
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    3EV             74
HETSYN     3EV 1alpha,25-dihydroxy-3-epi-vitamin D3
HETNAM     3EV (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-t
HETNAM   2 3EV riene-1,3,25-triol
FORMUL      3EV    C27 H44 O3

RESIDUE   3F1     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      O5     1 S10
CONECT      C6     4 S12  H6   H6A  H6B
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   S10
CONECT      S10    4 O5   C9   N11  O16
CONECT      N11    2 S10  S12
CONECT      S12    3 C6   N11  C13
CONECT      C13    3 S12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  H15
CONECT      O16    1 S10
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C24  C26  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    3F1             48
HETSYN     3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzen
HETSYN   2 3F1 esulfonamide
HETNAM     3F1 N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanyliden
HETNAM   2 3F1 e}-4-methylbenzenesulfonamide
FORMUL      3F1    C21 H21 N1 O3 S2

RESIDUE   3F4     28
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C      3 C5   O    C1
CONECT      O      2 C    H
CONECT      C1     3 C    C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H      1 O
CONECT      HA     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    3F4             28
HETNAM     3F4 2-(4-hydroxyphenyl)-3H-quinazolin-4-one
FORMUL      3F4    C14 H10 N2 O2

RESIDUE   3F5     44
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 N1   C8   N10
CONECT      N5     3 C6   C9   C11
CONECT      C6     3 N5   N7   N20
CONECT      N7     2 C6   C8
CONECT      C8     3 C4   N7   C9
CONECT      C9     3 N3   N5   C8
CONECT      N10    3 C4  HN10 HN1A
CONECT      C11    4 N5   O12  C15  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C16  H13
CONECT      C14    4 C13  C15  O19  H14
CONECT      C15    4 C11  C14  O18  H15
CONECT      C16    4 C13  O17  H16 H16A
CONECT      O17    2 C16  C22
CONECT      O18    2 C15 HO18
CONECT      O19    2 C14 HO19
CONECT      N20    3 C6   C21 HN20
CONECT      C21    4 N20  H21 H21A H21B
CONECT      C22    4 O17  C23  H22 H22A
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 HN25 HN2A
CONECT      H2     1 C2
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    3F5             44
HETNAM     3F5 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine
FORMUL      3F5    C13 H19 N7 O5

RESIDUE   3FA     14
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C3   C2
CONECT      C3     3 C1   F1   C5
CONECT      F1     1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C1   C4   O2
CONECT      O2     2 C2   HO2
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO2    1 O2
END   
HET    3FA             14
HETSYN     3FA 3-FLUOROCATECHOL
HETNAM     3FA 3-FLUOROBENZENE-1,2-DIOL
FORMUL      3FA    C6 H5 F1 O2

RESIDUE   3FB     26
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   CCC  HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CH   HE1
CONECT      CH     3 CE1  CE2  HH
CONECT      CE2    3 CH   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CCC    4 CA   C    HC1  HC2
CONECT      C      3 CCC  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 CH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HC1    1 CCC
CONECT      HC2    1 CCC
CONECT      HXT    1 OXT
END   
HET    3FB             26
HETNAM     3FB (3S)-3-AMINO-4-PHENYLBUTANOIC ACID
FORMUL      3FB    C10 H13 N1 O2

RESIDUE   3FC     73
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C31  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11  C27  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  N13  O16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  O16  C17
CONECT      O16    2 C12  C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C20  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 C10  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 C27 H301 H302 H303
CONECT      C33    3 O34  N35  C31
CONECT      O34    1 C33
CONECT      N35    3 C33  N36  H35
CONECT      N36    3 N35  C37  C40
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  O39 H381 H382
CONECT      O39    2 C38  C40
CONECT      C40    3 N36  O39  O41
CONECT      O41    1 C40
CONECT      C31    3 C5   C33  O32
CONECT      O32    1 C31
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H35    1 N35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    3FC             73
HETNAM     3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3
HETNAM   2 3FC ,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-
HETNAM   3 3FC OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
FORMUL      3FC    C26 H32 F3 N5 O7

RESIDUE   3FD     61
CONECT      C18    3 C17  C13  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17 CL20  C15
CONECT     CL20    1 C16
CONECT      C15    3 C16  C14 CL21
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  N11  H12 H12A
CONECT      N11    3 C12  C6  HN11
CONECT      C6     3 N11  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N10  N1
CONECT      N10    3 C4  HN10 HN1A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C21
CONECT      C21    4 N5   O22  C24  H21
CONECT      O22    2 C21  C23
CONECT      C24    4 C21  O26  C25  H24
CONECT      O26    2 C24 HO26
CONECT      C25    4 C24  O27  C23  H25
CONECT      O27    2 C25 HO27
CONECT      C23    4 O22  C25  C28  H23
CONECT      C28    4 C23  O29  H28 H28A
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  C35
CONECT      C37    2 C34  N38
CONECT      N38    1 C37
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT     CL21    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN11    1 N11
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT      H25    1 C25
CONECT     HO27    1 O27
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    3FD             61
HETNAM     3FD 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)met
HETNAM   2 3FD hylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxym
HETNAM   3 3FD ethyl]benzonitrile
FORMUL      3FD    C25 H23 Cl2 N7 O4

RESIDUE   3FF     52
CONECT      OAA    1 CAU
CONECT      OAB    2 CAO HOAB
CONECT      OAC    2 CBE HOAC
CONECT      FAD    1 CAV
CONECT      FAE    1 CAX
CONECT      CAF    3 CAJ  CAV  HAF
CONECT      CAG    3 CAK  CAW  HAG
CONECT      CAH    3 CAI  CAY  HAH
CONECT      CAI    3 CAH  CAZ  HAI
CONECT      CAJ    3 CAF  CBB  HAJ
CONECT      CAK    3 CAG  CBC  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    3 CAY  CBD  HAN
CONECT      CAO    4 OAB  CBE  HAO HAOA
CONECT      CAP    4 CAQ  CAZ  HAP HAPA
CONECT      CAQ    4 CAP  CBA  HAQ HAQA
CONECT      CAR    4 OAT  CBE  HAR HARA
CONECT      NAS    3 CAW  CBB HNAS
CONECT      OAT    2 CAR  CAY
CONECT      CAU    3 OAA  CBC  CBD
CONECT      CAV    3 FAD  CAF  CAL
CONECT      CAW    3 CAG  CAM  NAS
CONECT      CAX    3 FAE  CAL  CBB
CONECT      CAY    3 CAH  CAN  OAT
CONECT      CAZ    3 CAI  CAP  CBD
CONECT      CBA    3 CAM  CAQ  CBC
CONECT      CBB    3 CAJ  NAS  CAX
CONECT      CBC    3 CAK  CAU  CBA
CONECT      CBD    3 CAN  CAU  CAZ
CONECT      CBE    4 OAC  CAO  CAR  HBE
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HBE    1 CBE
END   
HET    3FF             52
HETNAM     3FF 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypro
HETNAM   2 3FF pyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
FORMUL      3FF    C24 H21 F2 N1 O4

RESIDUE   3FG     22
CONECT      N      3 CA   HN1  HN2
CONECT      OD1    2 CD1  HD1
CONECT      CD1    3 OD1  CG1  CZ
CONECT      CG1    3 CD1  CB   HG1
CONECT      CZ     3 CD1  CD2  HZ
CONECT      CD2    3 CZ   OD2  CG2
CONECT      OD2    2 CD2  HD2
CONECT      CG2    3 CD2  CB   HG2
CONECT      CB     3 CG1  CG2  CA
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HD1    1 OD1
CONECT      HG1    1 CG1
CONECT      HZ     1 CZ
CONECT      HD2    1 OD2
CONECT      HG2    1 CG2
CONECT      HOT    1 OXT
END   
HET    3FG             22
HETNAM     3FG (2S)-amino(3,5-dihydroxyphenyl)ethanoic acid
FORMUL      3FG    C8 H9 N1 O4

RESIDUE   3FI     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C38
CONECT      C6     3 C1   C5   H6
CONECT      O40    2 C38 HO40
CONECT      C38    3 C5   O40  O39
CONECT      O39    1 C38
CONECT      C9     3 C3   N18  H9
CONECT      N18    2 C9   O1
CONECT      O1     2 N18  C22
CONECT      C22    4 O1   C23  H22 H22A
CONECT      C23    4 C22  C8   H23 H23A
CONECT      C8     4 C23  N31  H8   H8A
CONECT      N31    3 C8   C30 HN31
CONECT      C30    4 N31  C16  H30 H30A
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12 HN11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO40    1 O40
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN31    1 N31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT     HN13    1 N13
END   
HET    3FI             43
HETNAM     3FI 3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y
HETNAM   2 3FI l)methyl]amino}propoxy)imino]methyl}benzoic acid
FORMUL      3FI    C16 H18 N4 O5

RESIDUE   3FL     47
CONECT      C8     4 C23  N31  H8   H8A
CONECT      C5     3 C6   C4   C38
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      O40    2 C38 HO40
CONECT      C38    3 C5   O40  O39
CONECT      O39    1 C38
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C2   C4   C17
CONECT      C17    4 C3   N18  H17 H17A
CONECT      N18    3 C17  C7  HN18
CONECT      C7     4 N18  C22  H7   H7A
CONECT      C22    4 C7   C23  H22 H22A
CONECT      C23    4 C8   C22  H23 H23A
CONECT      N31    3 C8   C30 HN31
CONECT      C30    4 N31  C16  H30 H30A
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12  H21
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HO40    1 O40
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN31    1 N31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN13    1 N13
CONECT      H21    1 N11
CONECT      H15    1 C15
END   
HET    3FL             47
HETNAM     3FL 3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)me
HETNAM   2 3FL thyl]amino}butyl)amino]methyl}benzoic acid
FORMUL      3FL    C17 H22 N4 O4

RESIDUE   3FM     28
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      CA     3 O3   OCA  NCA
CONECT      OCA    1 CA
CONECT      NCA    3 CA  HNC1 HNC2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HNC1    1 NCA
CONECT     HNC2    1 NCA
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6     1 O6
END   
HET    3FM             28
HETNAM     3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE
FORMUL      3FM    C7 H13 N1 O7

RESIDUE   3FN     46
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   O3   H2   H2A
CONECT      C4     4 C5   O3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C24    3 C25  C23  H24
CONECT      O3     2 C2   C4
CONECT      C15    3 C16  O19  N14
CONECT      C25    3 C24  C20  F2
CONECT      C8     3 N7   N12  N13
CONECT      C6     4 C1   C5   N13  H6
CONECT      C10    3 C17  C9   C11
CONECT      C17    3 C10  C16  H17
CONECT      C23    3 C24  C22  F1
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C9     3 C10  N14  N12
CONECT      C11    3 C10  N7   H11
CONECT      C16    3 C15  C17  O26
CONECT      C20    3 C25  C21  O26
CONECT      C18    4 N14  H18 H18A H18B
CONECT      F2     1 C25
CONECT      F1     1 C23
CONECT      O26    2 C16  C20
CONECT      N7     2 C8   C11
CONECT      O19    1 C15
CONECT      N14    3 C15  C9   C18
CONECT      N12    2 C8   C9
CONECT      N13    3 C8   C6  HN13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN13    1 N13
END   
HET    3FN             46
HETNAM     3FN 6-(2,4-difluorophenoxy)-8-methyl-2-(tetrahydro-2H-pyran
HETNAM   2 3FN -4-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      3FN    C19 H18 F2 N4 O3

RESIDUE   3FP     56
CONECT      C1     3 C2   N    N2
CONECT      N1     2 C3   C
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
END   
HET    3FP             56
HETSYN     3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FP L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FP METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FP -2-OL
FORMUL      3FP    C22 H23 F4 N5 O2

RESIDUE   3FQ     59
CONECT      C1     4 C2   N    N2   O1L
CONECT      N1     3 C3   C    HN1
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C9   N2
CONECT      C3     3 N1   C2   N3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C15  N3
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C7   C9   C21
CONECT      C12    3 C11  C13  H12
CONECT      C16    4 O    C17 H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  O
CONECT      C15    3 C10  C14  H15
CONECT      C      3 N1   N    H
CONECT      N      2 C1   C
CONECT      N2     3 C1   C4   HA
CONECT      F1     1 C5
CONECT      N3     3 C3   C10  H3
CONECT      O      2 C16  C13
CONECT      C21    4 C8   F2   F3   F4
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F4     1 C21
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17  N4  H181 H182
CONECT      C19    4 N4  H191 H192 H193
CONECT      C20    4 N4  H201 H202 H203
CONECT      N4     3 C18  C19  C20
CONECT      O1     2 C17  H1
CONECT      O1L    2 C1   H1L
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H      1 C
CONECT      HA     1 N2
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1     1 O1
CONECT      H1L    1 O1L
END   
HET    3FQ             59
HETSYN     3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHY
HETSYN   2 3FQ L)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
HETNAM     3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUORO
HETNAM   2 3FQ METHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN
HETNAM   3 3FQ -2-OL
FORMUL      3FQ    C22 H25 F4 N5 O3

RESIDUE   3FR     59
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C22  C33  C29
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C24    4 C7   H24 H24A H24B
CONECT      C23    3 C22  C18  H23
CONECT      C22    3 C28  C23  C21
CONECT      C17    3 C26  C12  N16
CONECT      C20    3 C21  CL   C19
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  N8
CONECT      C7     4 C24  C5   N8   H7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      O36    1 C34
CONECT      C34    3 O36  N35  C33
CONECT      N35    3 C34 HN35 HN3A
CONECT      C33    3 C28  C34  C32
CONECT      C32    3 C31  C33  H32
CONECT      C29    3 C30  C28  H29
CONECT      C21    3 C22  C20  H21
CONECT      CL     1 C20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N15
CONECT      N15    3 C11  C18  N16
CONECT      N16    2 C17  N15
CONECT      N14    2 C13  C9
CONECT      N8     3 C9   C7   HN8
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      HN8    1 N8
END   
HET    3FR             59
HETSYN     3FR 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo
HETSYN   2 3FR [4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
HETNAM     3FR 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H
HETNAM   2 3FR -pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
FORMUL      3FR    C28 H24 Cl1 N5 O1

RESIDUE   3FT     44
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C9
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   F6   F7   F8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      F8     1 C5
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  C19
CONECT      C12    3 C1   C10  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  N17  C18
CONECT      N17    3 C16  C20  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C11  C18  H19
CONECT      C20    3 N17  C21  O22
CONECT      C21    3 C20  C23  C26
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  C27
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C23  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 O29
END   
HET    3FT             44
HETNAM     3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}
HETNAM   2 3FT CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      3FT    C20 H15 F4 N1 O4

RESIDUE   3FX     34
CONECT      OAA    1 SAO
CONECT      OAB    2 SAO HOAB
CONECT      OAC    2 CAM HOAC
CONECT      OAD    1 SAO
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAH  HAF HAFA
CONECT      CAG    4 CAE  CAI  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAG  CAN  HAI HAIA
CONECT      CAJ    4 NAL  CAM  HAJ HAJA
CONECT      CAK    4 CAM  SAO  HAK HAKA
CONECT      NAL    3 CAJ  CAN HNAL
CONECT      CAM    4 OAC  CAJ  CAK  HAM
CONECT      CAN    4 CAH  CAI  NAL  HAN
CONECT      SAO    4 OAA  OAB  OAD  CAK
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    3FX             34
HETNAM     3FX (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic ac
HETNAM   2 3FX id
FORMUL      3FX    C9 H19 N1 O4 S1

RESIDUE   3FY     64
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 NBG  HAB HABA HABB
CONECT      CAC    4 NBH  HAC HACA HACB
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT     BRAF    1 CAZ
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAL  HAH
CONECT      CAI    3 CAG  CAY  HAI
CONECT      CAJ    3 CAM  CAZ  HAJ
CONECT      CAK    3 CAN  CAZ  HAK
CONECT      CAL    3 CAH  CBB  HAL
CONECT      CAM    3 CAJ  CBA  HAM
CONECT      CAN    3 CAK  CBA  HAN
CONECT      CAO    3 NAW  CBC  HAO
CONECT      CAP    3 NAW  NBH  HAP
CONECT      CAQ    3 NAX  NBG  HAQ
CONECT      CAR    3 CBD  NBG  HAR
CONECT      CAS    4 CAT  NBE  HAS HASA
CONECT      CAT    4 CAS  NBF  HAT HATA
CONECT      CAU    4 CBB  NBF  HAU HAUA
CONECT      CAV    4 CBC  NBE  HAV HAVA
CONECT      NAW    2 CAO  CAP
CONECT      NAX    2 CAQ  CBD
CONECT      CAY    3 CAA  CAI  CBB
CONECT      CAZ    3BRAF  CAJ  CAK
CONECT      CBA    3 CAM  CAN  NBE
CONECT      CBB    3 CAL  CAU  CAY
CONECT      CBC    3 CAO  CAV  NBH
CONECT      CBD    3 CAR  NAX  SBI
CONECT      NBE    3 CAS  CAV  CBA
CONECT      NBF    3 CAT  CAU  SBI
CONECT      NBG    3 CAB  CAQ  CAR
CONECT      NBH    3 CAC  CAP  CBC
CONECT      SBI    4 OAD  OAE  CBD  NBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    3FY             64
HETNAM     3FY N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl
HETNAM   2 3FY ]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-
HETNAM   3 3FY 4-sulfonamide
FORMUL      3FY    C25 H29 Br1 N6 O2 S1

RESIDUE   3FZ     19
CONECT      O      1 C7
CONECT      C1     3 N1   C2   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C8
CONECT      N2     2 C1   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 O    C6   H7
CONECT      C8     3 C2   C6   H8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    3FZ             19
HETNAM     3FZ 3-formylbenzenecarboximidamide
FORMUL      3FZ    C8 H8 N2 O1

RESIDUE   3G3     27
CONECT      O18    1 C12
CONECT      C12    3 O18  C11  N8
CONECT      C11    3 C12  C13  C10
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C10  H16
CONECT      C10    3 C11  C16  C9
CONECT      N8     3 C12  C9   C7
CONECT      C9     3 C10  N8   O17
CONECT      O17    1 C9
CONECT      C7     4 N8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     3 C6   N4   N1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C5   N2   HN1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN1    1 N1
END   
HET    3G3             27
HETNAM     3G3 2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dion
HETNAM   2 3G3 e
FORMUL      3G3    C11 H9 N5 O2

RESIDUE   3G4     48
CONECT      CL7    1 C1
CONECT      C1     3 CL7  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C8   C5
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C5     3 C4   C6   S9
CONECT      S9     4 C5   O11  O12  N10
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      N10    3 S9   C13 HN10
CONECT      C13    3 N10  N14  C18
CONECT      N14    2 C13  C15
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 N14  C16  C19
CONECT      C19    4 C15  C20  H19 H19A
CONECT      C20    3 C19  O22  N21
CONECT      O22    1 C20
CONECT      N21    3 C20  C23  C24
CONECT      C23    4 N21  C26  H23 H23A
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C24    4 N21  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN10    1 N10
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    3G4             48
HETNAM     3G4 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-
HETNAM   2 3G4 2-yl)-N,N-diethylacetamide
FORMUL      3G4    C18 H22 Cl1 N3 O3 S1

RESIDUE   3GA     32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C3     4 C2   NE   H31  H32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    H3
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CZ     3 NE   NH1  NH2
CONECT      NE     3 C3   CZ   CD
CONECT      C1     4 C2   CG   H11  H12
CONECT      CG     4 CB   C1   CD   HG
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      NH1    2 CZ  HN11
CONECT      NH2    3 CZ  HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HG     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HN11    1 NH1
CONECT      H2     1 N
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      H3     1 C
END   
HET    3GA             32
HETNAM     3GA (3S)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi
HETNAM   2 3GA damide
FORMUL      3GA    C9 H18 N4 O1

RESIDUE   3GB    198
CONECT      C      4 O    CA   CBW  H
CONECT      N      3 CA   CCC  HN
CONECT      O      2 C    HO
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAO
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OBC  HB   HBA
CONECT      CAL    4 CAM  OAU  OBF  HAL
CONECT      CAM    4 CAL  CAN  OAR  HAM
CONECT      CAN    4 CAM  CAO  OAS  HAN
CONECT      CAO    4 O1   CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  OAU  HAP
CONECT      CAQ    4 CAP  OAV  HAQ HAQA
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAN HOAS
CONECT      OAU    2 CAL  CAP
CONECT      OAV    2 CAQ HOAV
CONECT      CAW    4 CAX  CBB  OBD  HAW
CONECT      CAX    4 CAW  CAY  OBE  HAX
CONECT      CAY    4 CAX  CAZ  OBF  HAY
CONECT      CAZ    4 CAY  CBA  OBG  HAZ
CONECT      CBA    4 CAZ  OBH HBAA HBAB
CONECT      CBB    4 CAW  OBC  OBG  HBB
CONECT      OBC    2 CB   CBB
CONECT      OBD    2 CAW HOBD
CONECT      OBE    2 CAX HOBE
CONECT      OBF    2 CAL  CAY
CONECT      OBG    2 CAZ  CBB
CONECT      OBH    2 CBA HOBH
CONECT      CBI    4 CBJ  HBI HBIA HBIB
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    3 CBU  CBW  HBV
CONECT      CBW    3 C    CBV  HBW
CONECT      CCC    3 N    OCD  CCE
CONECT      OCD    1 CCC
CONECT      CCE    4 CCC  CCF  HCE HCEA
CONECT      CCF    4 CCE  CCG  HCF HCFA
CONECT      CCG    4 CCF  CCH  HCG HCGA
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  CCN  HCM HCMA
CONECT      CCN    4 CCM  CCO  HCN HCNA
CONECT      CCO    4 CCN  CCP  HCO HCOA
CONECT      CCP    4 CCO  CCQ  HCP HCPA
CONECT      CCQ    4 CCP  CCR  HCQ HCQA
CONECT      CCR    4 CCQ  CCS  HCR HCRA
CONECT      CCS    4 CCR  CCT  HCS HCSA
CONECT      CCT    4 CCS  CCU  HCT HCTA
CONECT      CCU    4 CCT  CCV  HCU HCUA
CONECT      CCV    4 CCU  CCW  HCV HCVA
CONECT      CCW    4 CCV  CCX  HCW HCWA
CONECT      CCX    4 CCW  CCY  HCX HCXA
CONECT      CCY    4 CCX  CCZ  HCY HCYA
CONECT      CCZ    4 CCY  CDA  HCZ HCZA
CONECT      CDA    4 CCZ  CDB  HDA HDAA
CONECT      CDB    4 CDA  CDC  HDB HDBA
CONECT      CDC    4 CDB  HDC HDCA HDCB
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAV    1 OAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT     HCJA    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT      HCN    1 CCN
CONECT     HCNA    1 CCN
CONECT      HCO    1 CCO
CONECT     HCOA    1 CCO
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HCQ    1 CCQ
CONECT     HCQA    1 CCQ
CONECT      HCR    1 CCR
CONECT     HCRA    1 CCR
CONECT      HCS    1 CCS
CONECT     HCSA    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT      HCU    1 CCU
CONECT     HCUA    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT      HCW    1 CCW
CONECT     HCWA    1 CCW
CONECT      HCX    1 CCX
CONECT     HCXA    1 CCX
CONECT      HCY    1 CCY
CONECT     HCYA    1 CCY
CONECT      HCZ    1 CCZ
CONECT     HCZA    1 CCZ
CONECT      HDA    1 CDA
CONECT     HDAA    1 CDA
CONECT      HDB    1 CDB
CONECT     HDBA    1 CDB
CONECT      HDC    1 CDC
CONECT     HDCA    1 CDC
CONECT     HDCB    1 CDC
CONECT     HCLA    1 CCL
CONECT     HCKA    1 CCK
END   
HET    3GB            198
HETSYN     3GB Globotrihexosylceramide
HETNAM     3GB N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-
HETNAM   2 3GB D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-
HETNAM   3 3GB hydroxyoctadec-4-en-2-yl]hexacosanamide
FORMUL      3GB    C62 H117 N1 O18

RESIDUE   3GC     30
CONECT      N1     3 CA1  H11  H22
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   O3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      O3     2 C2   H3
CONECT      H11    1 N1
CONECT      H22    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      H3     1 O3
END   
HET    3GC             30
HETNAM     3GC GAMMA-GLUTAMYLCYSTEINE
FORMUL      3GC    C8 H14 N2 O5 S1

RESIDUE   3GD    165
CONECT      C      4 O    CA   CBW  H
CONECT      N      3 CA   CCC  HN
CONECT      O      2 C    HO
CONECT      O1     2 CAO  HO1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OBC  HB   HBA
CONECT      CAL    4 CAM  OAU  OBF  HAL
CONECT      CAM    4 CAL  CAN  OAR  HAM
CONECT      CAN    4 CAM  CAO  OAS  HAN
CONECT      CAO    4 O1   CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  OAU  HAP
CONECT      CAQ    4 CAP  OAV  HAQ HAQA
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAN HOAS
CONECT      OAU    2 CAL  CAP
CONECT      OAV    2 CAQ HOAV
CONECT      CAW    4 CAX  CBB  OBD  HAW
CONECT      CAX    4 CAW  CAY  OBE  HAX
CONECT      CAY    4 CAX  CAZ  OBF  HAY
CONECT      CAZ    4 CAY  CBA  OBG  HAZ
CONECT      CBA    4 CAZ  OBH HBAA HBAB
CONECT      CBB    4 CAW  OBC  OBG  HBB
CONECT      OBC    2 CB   CBB
CONECT      OBD    2 CAW HOBD
CONECT      OBE    2 CAX HOBE
CONECT      OBF    2 CAL  CAY
CONECT      OBG    2 CAZ  CBB
CONECT      OBH    2 CBA HOBH
CONECT      CBI    4 CBJ  HBI HBIA HBIB
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    3 CBU  CBW  HBV
CONECT      CBW    3 C    CBV  HBW
CONECT      CCC    3 N    OCD  CCE
CONECT      OCD    1 CCC
CONECT      CCE    4 CCC  CCF  HCE HCEA
CONECT      CCF    4 CCE  CCG  HCF HCFA
CONECT      CCG    4 CCF  CCH  HCG HCGA
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  CCN  HCM HCMA
CONECT      CCN    4 CCM  CCO  HCN HCNA
CONECT      CCO    4 CCN  CCP  HCO HCOA
CONECT      CCP    4 CCO  CCQ  HCP HCPA
CONECT      CCQ    4 CCP  CCR  HCQ HCQA
CONECT      CCR    4 CCQ  CCS  HCR HCRA
CONECT      CCS    4 CCR  CCT  HCS HCSA
CONECT      CCT    4 CCS  CCU  HCT HCTA
CONECT      CCU    4 CCT  CCV  HCU HCUA
CONECT      CCV    4 CCU  CCW  HCV HCVA
CONECT      CCW    4 CCV  CCX  HCW HCWA
CONECT      CCX    4 CCW  CCY  HCX HCXA
CONECT      CCY    4 CCX  HCY HCYA HCYB
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAV    1 OAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT     HOBH    1 OBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT     HCNA    1 CCN
CONECT      HCO    1 CCO
CONECT     HCOA    1 CCO
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HCQ    1 CCQ
CONECT     HCQA    1 CCQ
CONECT      HCR    1 CCR
CONECT     HCRA    1 CCR
CONECT      HCS    1 CCS
CONECT     HCSA    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT      HCU    1 CCU
CONECT     HCUA    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT      HCW    1 CCW
CONECT     HCWA    1 CCW
CONECT      HCX    1 CCX
CONECT     HCXA    1 CCX
CONECT      HCY    1 CCY
CONECT     HCYA    1 CCY
CONECT     HCYB    1 CCY
CONECT     HCJA    1 CCJ
CONECT     HCKA    1 CCK
CONECT     HCLA    1 CCL
CONECT     HCMA    1 CCM
CONECT     HBUA    1 CBU
END   
HET    3GD            165
HETNAM     3GD N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-
HETNAM   2 3GD glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosana
HETNAM   3 3GD mide
FORMUL      3GD    C52 H99 N1 O13

RESIDUE   3GH    157
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C4A    4 C3A  O4A  C5M H4AA
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT     H4AA    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    3GH            157
HETNAM     3GH N-{(2S,3R)-1-[(3-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-
HETNAM   2 3GH 3-hydroxyoctadecan-2-yl}hexacosanamide
FORMUL      3GH    C50 H99 N1 O7

RESIDUE   3GL     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   OH   CD   HG
CONECT      OH     2 CG   HH
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HG     1 CG
CONECT      HH     1 OH
CONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    3GL             20
HETSYN     3GL 4-HYDROXY-GLUTAMIC-ACID
HETNAM     3GL (2S,4S)-2-amino-4-hydroxy-pentanedioic acid
FORMUL      3GL    C5 H9 N1 O5

RESIDUE   3GM     65
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C16
CONECT      C9     3 C4   C8   C18
CONECT      C10    3 C5   C7   C21
CONECT      C11    3 C6   C12  O35
CONECT      C12    3 C7   C11  O34
CONECT      C13    3 C7   O29  O31
CONECT      C14    3 C22  N27  O32
CONECT      C15    3 C23  O30  O33
CONECT      C16    4 C8   C19 H161 H162
CONECT      C17    4 C20  O34 H171 H172
CONECT      C18    4 C9   C19  C21  H18
CONECT      C19    4 C16  C18  N27  H19
CONECT      C20    4 C17  C24  O35  H20
CONECT      C21    4 C10  C18 H211 H212
CONECT      C22    4 C14  C25 H221 H222
CONECT      C23    4 C15  C24 H231 H232
CONECT      C24    4 C20  C23 H241 H242
CONECT      C25    4 C22  C26 H251 H252
CONECT      C26    4 C25  N28 H261 H262
CONECT      N27    3 C14  C19  H27
CONECT      N28    3 C26 H281 H282
CONECT      O29    1 C13
CONECT      O30    2 C15  H30
CONECT      O31    2 C13  H31
CONECT      O32    1 C14
CONECT      O33    1 C15
CONECT      O34    2 C12  C17
CONECT      O35    2 C11  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 O31
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H27    1 N27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 O30
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 N28
CONECT     H282    1 N28
END   
HET    3GM             65
HETNAM     3GM (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-
HETNAM   2 3GM 1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih
HETNAM   3 3GM ydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      3GM    C26 H30 N2 O7

RESIDUE   3GN     34
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C13  N7   N9
CONECT      C10    3 C5   N11  O12
CONECT      C13    4 C8   C17  N14  C18
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     2 C8   C3
CONECT      N9     3 C4   C8   HN9
CONECT      N11    3 C10 HN11 HN1A
CONECT      O12    1 C10
CONECT      N14    3 C13  C15 HN14
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C18    4 C13  H18 H18A H18B
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    3GN             34
HETNAM     3GN 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-car
HETNAM   2 3GN boxamide
FORMUL      3GN    C13 H16 N4 O1

RESIDUE   3GO     66
CONECT      C28    3 C35  C25  H28
CONECT      C35    3 C28  C40  C36
CONECT      C40    3 C35  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  N37  H38
CONECT      N37    2 C38  C36
CONECT      C36    3 C35  N37  C27
CONECT      C27    3 C36  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C28  C26  C24
CONECT      C24    4 C25  N23  H24 H24A
CONECT      N23    3 C24  C6  HN23
CONECT      C6     3 N23  N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C4   C9
CONECT      C4     3 C8   N10  N1
CONECT      N10    3 C4  HN10 HN1A
CONECT      N1     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C9     3 C8   N3   N5
CONECT      N5     3 C6   C9   C11
CONECT      C11    4 N5   O12  C31  H11
CONECT      O12    2 C11  C13
CONECT      C31    4 C11  O34  C32  H31
CONECT      O34    2 C31 HO34
CONECT      C32    4 C31  O33  C13  H32
CONECT      O33    2 C32 HO33
CONECT      C13    4 O12  C32  C14  H13
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C29  C21
CONECT      C29    2 C20  N30
CONECT      N30    1 C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H28    1 C28
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN23    1 N23
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT     HO34    1 O34
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    3GO             66
HETSYN     3GO 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]aden
HETSYN   2 3GO osine
HETNAM     3GO 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamin
HETNAM   2 3GO o)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]b
HETNAM   3 3GO enzonitrile
FORMUL      3GO    C28 H26 N8 O4

RESIDUE   3GP     38
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    3GP             38
HETNAM     3GP GUANOSINE-3'-MONOPHOSPHATE
FORMUL      3GP    C10 H14 N5 O8 P1

RESIDUE   3GR     12
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     3 C2   O3   H3
CONECT      O3     1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
END   
HET    3GR             12
HETSYN     3GR (2R)-2,3-DIHYDROXYPROPANAL
HETNAM     3GR GLYCERALDEHYDE
FORMUL      3GR    C3 H6 O3

RESIDUE   3GU     45
CONECT      C1     4 N6   C21  C24  H1
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C1   C6   HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C21    4 C1   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C1   C23  H24 H24A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3GU             45
HETNAM     3GU N6-cyclopentyladenosine
FORMUL      3GU    C15 H21 N5 O4

RESIDUE   3GV     27
CONECT      O13    1 C9
CONECT      C9     3 O13  C10  N8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N8     3 C9   C12  C4
CONECT      C12    4 N8   C11  H12 H12A
CONECT      C11    4 C10  C12  C14  H11
CONECT      C14    3 C11  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      C4     3 N8   C5   C3
CONECT      C5     3 C4   O7   C6
CONECT      O7     2 C5   HO7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     HO15    1 O15
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    3GV             27
HETNAM     3GV (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic 
HETNAM   2 3GV acid
FORMUL      3GV    C11 H11 N1 O4

RESIDUE   3GW     75
CONECT      CBD    3 OAD  CBE  H1
CONECT      OAD    1 CBD
CONECT      CBE    3 CBD  SBB  CAP
CONECT      SBB    2 CBE  CBF
CONECT      CAP    3 CBE  CAQ  H4
CONECT      CAQ    3 CAP  CBF  H5
CONECT      CBF    3 SBB  CAQ  CBG
CONECT      CBG    3 CBF  CAR  CBH
CONECT      CAR    3 CBG  NBS  H7
CONECT      CBH    3 CBG  OAE  NAV
CONECT      OAE    1 CBH
CONECT      NAV    3 CBH  CBI  H8
CONECT      CBI    3 NAV  OAF  NBS
CONECT      OAF    1 CBI
CONECT      NBS    3 CAR  CBI  C1'
CONECT      C1'    4 NBS  O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 O4'  C3'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PBT
CONECT      PBT    4 O5'  OAN  OAG  OBA
CONECT      OAN    2 PBT  H17
CONECT      OAG    1 PBT
CONECT      OBA    2 PBT  PBU
CONECT      PBU    4 OBA  OAO  OAH  O1
CONECT      OAO    1 PBU
CONECT      OAH    2 PBU  H18
CONECT      O1     2 PBU  C1
CONECT      C1     4 O1   O5   C2   H19
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H20
CONECT      C6     4 C5   O6   H21  H22
CONECT      O6     2 C6   H23
CONECT      C4     4 C5   O4   C3   H24
CONECT      O4     2 C4   H25
CONECT      C3     4 C4   O3   C2   H26
CONECT      O3     2 C3   H27
CONECT      C2     4 C1   C3   N2   H28
CONECT      N2     3 C2   CBC  H29
CONECT      CBC    3 N2   CAA  OAC
CONECT      CAA    4 CBC  H30  H31  H32
CONECT      OAC    1 CBC
CONECT      H1     1 CBD
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 NAV
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 OAN
xxCONECT      H18    1 OAH
CONECT      H19    1 C1
CONECT      H20    1 C5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 O6
CONECT      H24    1 C4
CONECT      H25    1 O4
CONECT      H26    1 C3
CONECT      H27    1 O3
CONECT      H28    1 C2
CONECT      H29    1 N2
CONECT      H30    1 CAA
CONECT      H31    1 CAA
CONECT      H32    1 CAA
END   
HET    3GW             75
HETNAM     3GW 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-d
HETNAM   2 3GW eoxy-alpha-D-galactosyl)-diphosphate
FORMUL      3GW    C22 H29 N3 O18 P2 S1

RESIDUE   3H1     57
CONECT      C01    3 C02  C06  O09
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05 CL12
CONECT      C05    3 C04  C06  O11
CONECT      C06    3 C01  C05  C13
CONECT      C07    3 C02  O10  H07
CONECT      C08    4 C03  H08 H08A H08B
CONECT      O09    2 C01 HO09
CONECT      O10    1 C07
CONECT      O11    2 C05 HO11
CONECT     CL12    1 C04
CONECT      C13    4 C06  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    3 C15  C18  H29
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  C24  C28
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  O26
CONECT      C24    4 C19  C23  C27  H24
CONECT      C25    4 C20  H25 H25A H25B
CONECT      O26    1 C23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C19  H28 H28A H28B
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT     HO09    1 O09
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C17
END   
HET    3H1             57
HETSYN     3H1 ASCOCHLORIN
HETNAM     3H1 3-chloro-4,6-dihydroxy-2-methyl-5-{(2E,4E)-3-methyl-5-[
HETNAM   2 3H1 (1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-di
HETNAM   3 3H1 en-1-yl}benzaldehyde
FORMUL      3H1    C23 H29 Cl1 O4

RESIDUE   3H9     98
CONECT      C1     3 O1   C2   S1P
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H1B    1 C1B
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    3H9             98
HETNAM     3H9 (S)-3-Hydroxyhexanoyl-CoA
FORMUL      3H9    C27 H42 N7 O18 P3 S1 4-

RESIDUE   3HA     18
CONECT      O8     2 C7   HO8
CONECT      C7     3 O8   O9   C2
CONECT      O9     1 C7
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O11  C3
CONECT      O11    2 C4   H11
CONECT      C3     3 C2   C4   N10
CONECT      N10    3 C3  H101 H102
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 O11
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    3HA             18
HETSYN     3HA 2-AMINO-3-HYDROXYBENZOIC ACID
HETNAM     3HA 3-HYDROXYANTHRANILIC ACID
FORMUL      3HA    C7 H7 N1 O3

RESIDUE   3HB     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HB             16
HETNAM     3HB 3-HYDROXYBENZOIC ACID
FORMUL      3HB    C7 H6 O3

RESIDUE   3HC     96
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    3HC             96
HETSYN     3HC 3-HYDROXYBUTYRYL-COENZYME A
HETNAM     3HC 3-HYDROXYBUTANOYL-COENZYME A
FORMUL      3HC    C25 H42 N7 O18 P3 S1

RESIDUE   3HD     26
CONECT      C1     4 C2   O5   H1   HC1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CH3
CONECT      CH3    4 O3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HC1    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      H33    1 CH3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    3HD             26
HETNAM     3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL
FORMUL      3HD    C7 H14 O5

RESIDUE   3HF     90
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C7   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C10  C12  H6
CONECT      C7     3 C2   C15  H7
CONECT      C8     3 C3   C17  H8
CONECT      C9     3 C4   C17  H9
CONECT      C10    3 C6   C18  H10
CONECT      C11    3 C5   C19  H11
CONECT      C12    3 C6   C20  H12
CONECT      C13    3 C18  C20  H13
CONECT      C14    3 C16  N37  H14
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C14  C15  C21
CONECT      C17    3 C8   C9   C26
CONECT      C18    3 C10  C13  C27
CONECT      C19    3 C11  C15  N37
CONECT      C20    3 C12  C13  O44
CONECT      C21    3 C16  N38  O41
CONECT      C22    3 N37  N40  O42
CONECT      C23    4 C28  H23 H23A H23B
CONECT      C24    4 C29  H24 H24A H24B
CONECT      C25    4 O44  H25 H25A H25B
CONECT      C26    4 C17  C35  H26 H26A
CONECT      C27    4 C18  N39  H27 H27A
CONECT      C28    4 C23  C30  H28 H28A
CONECT      C29    4 C24  C31  H29 H29A
CONECT      C30    4 C28  C32  H30 H30A
CONECT      C31    4 C29  C33  H31 H31A
CONECT      C32    4 C30  N40  H32 H32A
CONECT      C33    4 C31  N40  H33 H33A
CONECT      C34    4 C36  N39  H34 H34A
CONECT      C35    4 C26  C36  N38  H35
CONECT      C36    4 C34  C35  O43  H36
CONECT      N37    3 C14  C19  C22
CONECT      N38    3 C21  C35 HN38
CONECT      N39    3 C27  C34 HN39
CONECT      N40    3 C22  C32  C33
CONECT      O41    1 C21
CONECT      O42    1 C22
CONECT      O43    2 C36 HO43
CONECT      O44    2 C20  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HN38    1 N38
CONECT     HN39    1 N39
CONECT     HO43    1 O43
END   
HET    3HF             90
HETNAM     3HF N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)am
HETNAM   2 3HF ino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxami
HETNAM   3 3HF de
FORMUL      3HF    C36 H46 N4 O4

RESIDUE   3HG     18
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O3   C2
CONECT      O3     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O4   O5
CONECT      O4     1 C5
CONECT      O5     2 C5   HO5
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
END   
HET    3HG             18
HETSYN     3HG 3-HYDROXYGLUTARIC ACID
HETNAM     3HG 3-HYDROXYPENTANEDIOIC ACID
FORMUL      3HG    C5 H8 O5

RESIDUE   3HH     82
CONECT      C1     3 C4   C10  H1
CONECT      F1     1 C56
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   C3   H2
CONECT      F2     1 C54
CONECT      N2     1 C7
CONECT      C3     3 C2   C4   C34
CONECT      C4     3 C1   C3   C6
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 N1   C4   C5
CONECT      C7     2 N2   C10
CONECT      C8     4 C18  H8   H8A  H8B
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C1   C7   C9
CONECT      C11    3 N1   N12  O33
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12  H13 H13A H13B
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C18  H15 H15A
CONECT      C18    4 C8   C15  H18 H18A
CONECT      O33    1 C11
CONECT      C34    3 C3   N35  O46
CONECT      N35    3 C34  C36 HN35
CONECT      C36    4 N35  C37  C48  H36
CONECT      C37    4 C36  C38  O63  H37
CONECT      C38    4 C37  N39  H38 H38A
CONECT      N39    3 C38  C42 HN39
CONECT      C42    4 N39  C43  H42 H42A
CONECT      C43    3 C42  C67  C71
CONECT      O46    1 C34
CONECT      C48    4 C36  C50  H48 H48A
CONECT      C50    3 C48  C53  C57
CONECT      C53    3 C50  C54  H53
CONECT      C54    3 F2   C53  C55
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 F1   C55  C57
CONECT      C57    3 C50  C56  H57
CONECT      O63    2 C37 HO63
CONECT      C67    3 C43  C68  H67
CONECT      C68    3 C67  C69  O76
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C43  C70  H71
CONECT      O76    2 C68  C77
CONECT      C77    4 O76  H77 H77A H77B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT     HO63    1 O63
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
END   
HET    3HH             82
HETNAM     3HH N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)
HETNAM   2 3HH -2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methy
HETNAM   3 3HH l-1H-indole-1,3-dicarboxamide
FORMUL      3HH    C34 H37 F2 N5 O4

RESIDUE   3HI     77
CONECT      N1     3 C5   C7   C12
CONECT      C5     3 N1   C27  C1
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  O2   C23
CONECT      C28    3 C22  C19  H28
CONECT      O7     1 C36
CONECT      C36    3 O7   O6   C35
CONECT      O6     2 C36  HO6
CONECT      C35    4 C36  C11  H35 H35A
CONECT      C11    4 C10  C35  O3   H11
CONECT      O3     2 C11  HO3
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C2     3 C12  C1   C3
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      O2     2 C26  HO2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      HO6    1 O6
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H23    1 C23
CONECT      H29    1 C29
END   
HET    3HI             77
HETNAM     3HI (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carba
HETNAM   2 3HI moyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-di
HETNAM   3 3HI hydroxyheptanoic acid
FORMUL      3HI    C33 H35 F1 N2 O6

RESIDUE   3HK     58
CONECT      N4     1 C21
CONECT      C21    2 N4   C18
CONECT      C18    3 C21  C17  C19
CONECT      C17    3 C18  C16  H21
CONECT      C16    3 C17  C15  H20
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C15  H23
CONECT      C15    3 C16  C20  C14
CONECT      C14    3 C15  C12  N3
CONECT      C12    3 C14  C11  C13
CONECT      C11    4 C12  C10  H18  H19
CONECT      N3     2 C14  N2
CONECT      N2     3 N3   C13  H2
CONECT      C13    3 C12  N2   C22
CONECT      C22    3 C13  C10  C23
CONECT      C10    3 C11  C22  C9
CONECT      C9     3 C10  C8   H17
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  O3   C8
CONECT      O3     2 C24  C25
CONECT      C25    4 O3   H25  H27  H26
CONECT      C8     3 C9   C24  O2
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C6   H15  H16
CONECT      C6     4 C7   C5   H13  H14
CONECT      C5     4 C6   N1   H12  H11
CONECT      N1     3 C5   C2   C3
CONECT      C2     4 N1   C1   H6   H5
CONECT      C1     4 C2   O1   H4   H3
CONECT      C3     4 N1   C4   H7   H8
CONECT      C4     4 C3   O1   H10  H9
CONECT      O1     2 C1   C4
CONECT      H21    1 C17
CONECT      H20    1 C16
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H2     1 N2
CONECT      H17    1 C9
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C25
CONECT      H26    1 C25
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H13    1 C6
CONECT      H14    1 C6
CONECT      H12    1 C5
CONECT      H11    1 C5
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H9     1 C4
END   
HET    3HK             58
HETNAM     3HK 4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroi
HETNAM   2 3HK ndeno[1,2-c]pyrazol-3-yl}benzonitrile
FORMUL      3HK    C25 H26 N4 O3

RESIDUE   3HL     15
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   OA   OB
CONECT      OA     1 C
CONECT      OB     2 C    HOB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HOB    1 OB
END   
HET    3HL             15
HETNAM     3HL (3S)-3-HYDROXYBUTANOIC ACID
FORMUL      3HL    C4 H8 O3

RESIDUE   3HM     18
CONECT      CAH    4 CAI  HAH HAHA HAHB
CONECT      CAI    3 CAH  NAJ  CAC
CONECT      NAJ    2 CAI  CAK
CONECT      CAK    3 NAJ  CAE  HAK
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  OAA  OAG
CONECT      OAA    2 CAF HOAA
CONECT      OAG    1 CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAI  CAD  OAB
CONECT      OAB    2 CAC HOAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAK    1 CAK
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HOAB    1 OAB
END   
HET    3HM             18
HETSYN     3HM 2-methyl-3-hydroxypyridine-5-carboxylic acid
HETNAM     3HM 5-hydroxy-6-methylpyridine-3-carboxylic acid
FORMUL      3HM    C7 H7 N1 O3

RESIDUE   3HO     27
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    3HO             27
HETNAM     3HO (3S)-3-hydroxyoctanoic acid
FORMUL      3HO    C8 H16 O3

RESIDUE   3HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    3HP             19
HETNAM     3HP 3-HYDROXYPHENYLACETATE
FORMUL      3HP    C8 H8 O3

RESIDUE   3HR     15
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C1   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    3HR             15
HETNAM     3HR (3R)-3-hydroxybutanoic acid
FORMUL      3HR    C4 H8 O3

RESIDUE   3HT     35
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C10    3 N11  N9   H10
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C18  C14  C16
CONECT      C17    3 C16  C12  N9
CONECT      C21    3 S22  N20  O32
CONECT      S22    1 C21
CONECT      N20    3 C21  N19 HN20
CONECT      N19    2 N20  C18
CONECT      O32    2 C21  C18
CONECT      C18    3 C15  N19  O32
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C12    3 C13  C17  N11
CONECT      N11    2 C10  C12
CONECT      N9     3 C6   C10  C17
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN20    1 N20
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    3HT             35
HETNAM     3HT 5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxad
HETNAM   2 3HT iazole-2(3H)-thione
FORMUL      3HT    C16 H12 N4 O2 S1

RESIDUE   3HU     39
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAZ  HB   HBA
CONECT      OAB    1 CAP
CONECT      OAD    1 CAT
CONECT      OAE    1 CAU
CONECT      OAF    2 CAP HOAF
CONECT      CAH    3 CAI  SAO  HAH
CONECT      CAI    3 CAH  CAR  HAI
CONECT      CAJ    3 SAN  CAV  HAJ
CONECT      CAK    3 SAN  CAW  HAK
CONECT      CAL    4 CAR  NAY  HAL HALA
CONECT      SAN    2 CAJ  CAK
CONECT      SAO    2 CAH  CAS
CONECT      CAP    3 OAB  OAF  CAS
CONECT      CAR    3 CAI  CAL  CAS
CONECT      CAS    3 SAO  CAP  CAR
CONECT      CAT    3 OAD  CAV  NAY
CONECT      CAU    3 OAE  NAY  NAZ
CONECT      CAV    3 CAJ  CAT  CAW
CONECT      CAW    3 CAK  CAV  NAZ
CONECT      NAY    3 CAL  CAT  CAU
CONECT      NAZ    3 CB   CAU  CAW
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    3HU             39
HETNAM     3HU (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-Y
HETNAM   2 3HU L)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
FORMUL      3HU    C15 H13 N3 O6 S2

RESIDUE   3HX     39
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   NA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      NA     3 C    O1'  C1'
CONECT      O1'    2 NA  HO1'
CONECT      NB     3 C2' HNB1 HNB2
CONECT      C1'    4 NA   C2' H1'1 H1'2
CONECT      C2'    4 NB   C1' H2'1 H2'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HO1'    1 O1'
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    3HX             39
HETNAM     3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}
HETNAM   2 3HX -N'-NITROGUANIDINE
FORMUL      3HX    C8 H21 N7 O3

RESIDUE   3HY     17
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C6   C8   O2
CONECT      C8     3 C7   C3   H4
CONECT      C2     4 O1   C3   H5   H6
CONECT      O1     2 C2   H7
CONECT      C3     3 C4   C8   C2
CONECT      O2     2 C7   H8
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C8
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 O1
CONECT      H8     1 O2
END   
HET    3HY             17
HETNAM     3HY 3-(hydroxymethyl)phenol
FORMUL      3HY    C7 H8 O2

RESIDUE   3I6     39
CONECT      O15    2 C14  H15
CONECT      C14    4 O15  C13 H141 H142
CONECT      C13    4 C14  C15  N9   H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      N9     3 C13  C9   H9
CONECT      C9     3 N9   N10  C8
CONECT      N10    2 C9   C11
CONECT      C8     3 C9   BR1  C7
CONECT      BR1    1 C8
CONECT      C7     3 C8   N12  H7
CONECT      N12    2 C7   C11
CONECT      C11    3 N10  N12  N1
CONECT      N1     3 C11  C2   H1
CONECT      C2     3 N1   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C1     3 C2   C6   HA
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   S1
CONECT      S1     4 C5   O2   O3   N4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1  H41N H42N
CONECT      H15    1 O15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H41N    1 N4
CONECT     H42N    1 N4
END   
HET    3I6             39
HETNAM     3I6 4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO
HETNAM   2 3I6 )BENZENESULFONAMIDE
FORMUL      3I6    C13 H16 Br1 N5 O3 S1

RESIDUE   3IB     28
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO1    1 O1
END   
HET    3IB             28
HETNAM     3IB 3-INDOLEBUTYRIC ACID
FORMUL      3IB    C12 H13 N1 O2

RESIDUE   3ID     18
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O1     2 C5   H1O
CONECT      O2     2 C6   H2O
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H1O    1 O1
CONECT      H2O    1 O2
END   
HET    3ID             18
HETNAM     3ID 3H-INDOLE-5,6-DIOL
FORMUL      3ID    C8 H7 N1 O2

RESIDUE   3IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  N6  H171 H172
CONECT      N6     3 C17  C13  HN6
CONECT      C13    3 N6   C19  O1
CONECT      C19    4 C13 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      O1     1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN6    1 N6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    3IG             55
HETNAM     3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY
HETNAM   2 3IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAM
HETNAM   3 3IG IDE
FORMUL      3IG    C20 H26 N6 O3

RESIDUE   3IH     97
CONECT      N1     2 C1   O1
CONECT      C1     3 N1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O1   C35
CONECT      O1     2 N1   C3
CONECT      C4     3 C1   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C12  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    3 C8   O4   N4
CONECT      O4     1 C12
CONECT      N4     3 C12  C13  HN4
CONECT      C13    4 N4   C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C19    4 C20  C25  N5   H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  C23
CONECT      C23    4 O7   C24 H231 H232
CONECT      C24    3 C23  C30  C34
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    4 C25  C27  C29  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N6  H281 H282
CONECT      N6     3 C28  C29  HN6
CONECT      C29    3 C26  N6   O8
CONECT      O8     1 C29
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C24  C33  H34
CONECT      C35    4 C3  H351 H352 H353
CONECT      C18    3 C13  O5   N5
CONECT      O5     1 C18
CONECT      N5     3 C19  C18  HN5
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      HN5    1 N5
END   
HET    3IH             97
HETSYN     3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHY
HETSYN   2 3IH L-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLA
HETSYN   3 3IH MINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-E
HETSYN   4 3IH NOIC ACID BENZYL ESTER
HETNAM     3IH N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-
HETNAM   2 3IH ((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3
HETNAM   3 3IH -YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      3IH    C35 H48 N6 O8

RESIDUE   3II     77
CONECT      C1     3 C2   C19  H1
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   O7   N8
CONECT      C4     3 C2   C15  O17
CONECT      O5     2 C6   C16
CONECT      C6     4 O5   H6   H6A  H6B
CONECT      O7     1 C3
CONECT      N8     3 C3   C10  C11
CONECT      C9     4 C10  C12  H9   H9A
CONECT      C10    4 N8   C9   H10 H10A
CONECT      C11    4 N8   C13  H11 H11A
CONECT      C12    4 C9   C13  C14  N20
CONECT      C13    4 C11  C12  H13 H13A
CONECT      C14    3 C12  N21  O22
CONECT      C15    3 C4   C16  H15
CONECT      C16    3 O5   C15  C19
CONECT      O17    2 C4   C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C19    3 C1   C16  H19
CONECT      N20    3 C12  C23  C24
CONECT      N21    3 C14  C23  C25
CONECT      O22    1 C14
CONECT      C23    4 N20  N21  H23 H23A
CONECT      C24    3 N20  C26  C27
CONECT      C25    4 N21  C29  H25 H25A
CONECT      C26    3 C24  C31  H26
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C30  H28
CONECT      C29    3 C25  O32  N33
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O32    1 C29
CONECT      N33    3 C29  C34 HN33
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    3 C35  C37  C42
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38 CL40  C41
CONECT     CL40    1 C39
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C36  C41 CL43
CONECT     CL43    1 C42
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN33    1 N33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
END   
HET    3II             77
HETNAM     3II N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphe
HETNAM   2 3II nyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-
HETNAM   3 3II 3-yl}acetamide
FORMUL      3II    C32 H34 Cl2 N4 O5

RESIDUE   3IL     26
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C15
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 O11  O12  C13
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      C13    4 C10  O14  C15  H13
CONECT      O14    2 C13  H14
CONECT      C15    4 C3   C13 H151 H152
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    3IL             26
HETSYN     3IL (2S)-2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     3IL 3-(INDOL-3-YL) LACTATE
FORMUL      3IL    C11 H11 N1 O3

RESIDUE   3IN    106
CONECT      C1     4 C2   N1  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O4     2 C23  HO4
CONECT      O5     1 C31
CONECT      N6     2 C32  C33
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   N1   H91  H92
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    4 C10  C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      C22    4 C30  N4   C23  H22
CONECT      C24    4 C23  C25 H241 H242
CONECT      C27    4 C26  N8  H271 H272
CONECT      C30    4 C22  C25  C29  H30
CONECT      C31    3 O5   C32  N1
CONECT      C32    3 N6   C31  C36
CONECT      C33    3 N6   C34  CL1
CONECT      C34    3 C33  N7   N5
CONECT      C35    4 N8   C37 H351 H352
CONECT      N1     3 C1   C9   C31
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C7   N2   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      N3     3 C2   C8   C10
CONECT      O2     2 C11  HO2
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C23    4 O4   C22  C24  H23
CONECT      C25    4 C24  C30 H251 H252
CONECT      C29    4 C30 H291 H292 H293
CONECT      N7     2 C34  C36
CONECT      C36    3 C32  N7   H36
CONECT      CL1    1 C33
CONECT      C26    4 C27  N5  H261 H262
CONECT      N8     3 C27  C35  C28
CONECT      C37    4 C35  N5  H371 H372
CONECT      N5     3 C34  C26  C37
CONECT      C28    4 N8  H281 H282 H283
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H36    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3IN            106
HETNAM     3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-T
HETNAM   2 3IN ERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZ
HETNAM   3 3IN INYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-H
HETNAM   4 3IN YDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE
FORMUL      3IN    C37 H55 Cl1 N8 O5

RESIDUE   3IO     24
CONECT      CAO    3 CAG  CAN  CAM
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAN    3 CAO  CAF  NAJ
CONECT      NAJ    3 CAN  CAH HNAJ
CONECT      CAH    3 NAJ  CAM  HAH
CONECT      CAM    3 CAO  CAH  CAI
CONECT      CAI    4 CAM  CAL HAI1 HAI2
CONECT      CAL    3 CAI  OAB  CAK
CONECT      OAB    1 CAL
CONECT      CAK    3 CAL  OAC  OAA
CONECT      OAC    2 CAK HOAC
CONECT      OAA    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT     HNAJ    1 NAJ
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HOAC    1 OAC
END   
HET    3IO             24
HETNAM     3IO 3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID
FORMUL      3IO    C11 H9 N1 O3

RESIDUE   3IP     27
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    3IP             27
HETNAM     3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE
FORMUL      3IP    C12 H12 N2 O1

RESIDUE   3J8     26
CONECT      C4     3 C5   C3   N8
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 N7   C9   C11
CONECT      C13    3 C11  C14  H13
CONECT      C15    3 C9   C14  H15
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     3 C10  C3   C16
CONECT      N8     2 C4   C9
CONECT      C9     3 C10  C15  N8
CONECT      C11    3 C10  C13  H11
CONECT      C14    3 C13  C15  H14
CONECT      C16    4 N7   H16 H16A H16B
CONECT      O19    1 C5
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
END   
HET    3J8             26
HETSYN     3J8 Pyocyanin; Pyrocyanine; Sanasin; Sanazin
HETNAM     3J8 5-methylphenazin-1(5H)-one
FORMUL      3J8    C13 H10 N2 O1

RESIDUE   3JZ     56
CONECT      C35    4 N30  H35 H35A H35B
CONECT      C34    4 S31  H34 H34A H34B
CONECT      N2     2 C7   C3
CONECT      C7     3 N2   C6   H7
CONECT      C6     3 C7   C8   C5
CONECT      C13    3 C20  C17  C12
CONECT      C20    3 C13  N30  C1
CONECT      C21    3 C22  C15  N25
CONECT      C8     4 C6   F29  F28  F27
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C18  C1   H19
CONECT      O33    1 S31
CONECT      S31    4 C34  O33  O32  N30
CONECT      O32    1 S31
CONECT      N30    3 C35  C20  S31
CONECT      C17    3 C13  C18  H17
CONECT      C1     3 C20  C19  H1
CONECT      C12    4 C13  N10  H12 H12A
CONECT      N10    3 C12  C5  HN10
CONECT      C5     3 C6   N10  N4
CONECT      F29    1 C8
CONECT      F28    1 C8
CONECT      F27    1 C8
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N9
CONECT      N9     3 C3   C11  HN9
CONECT      C11    3 C16  N9   C14
CONECT      C14    3 C11  C22  H14
CONECT      C22    3 C21  C14  C23
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C15    3 C21  C16  H15
CONECT      N25    3 C21  C24 HN25
CONECT      C24    3 C23  N25  O26
CONECT      O26    1 C24
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN10    1 N10
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H15    1 C15
CONECT     HN25    1 N25
END   
HET    3JZ             56
HETNAM     3JZ N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am
HETNAM   2 3JZ ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phe
HETNAM   3 3JZ nyl}methanesulfonamide
FORMUL      3JZ    C22 H21 F3 N6 O3 S1

RESIDUE   3KC     37
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C8   CL7
CONECT      C8     3 C6   C2   H8
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C26  C16  C18
CONECT      C21    3 C26  N20  N22
CONECT      C24    3 N22  C25  H24
CONECT      C26    3 C17  C21  C25
CONECT      O1     2 C2   HO1
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      CL7    1 C6
CONECT      C9     3 C5   N10  C25
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C11
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C21  C19
CONECT      N22    3 C21  C24 HN22
CONECT      C25    3 C24  C26  C9
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN22    1 N22
END   
HET    3KC             37
HETNAM     3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phe
HETNAM   2 3KC nol
FORMUL      3KC    C20 H12 Cl1 N3 O1

RESIDUE   3KE     54
CONECT      C3     3 C22  C2   H3
CONECT      C22    3 C3   C23  C5
CONECT      C7     3 N2   C8   O3
CONECT      N2     3 C7   C11  HN2
CONECT      C11    4 N2   C20  H11 H11A
CONECT      C9     3 C12  C18  C24
CONECT      C12    3 C9   C14  H12
CONECT      C14    3 C12  C20  H14
CONECT      C20    3 C11  C14  C16
CONECT      C16    3 C20  C18  H16
CONECT      C18    3 C9   C16  H18
CONECT      C2     3 C3   C6   H2
CONECT      C23    3 C22  C8   H23
CONECT      C8     3 C7   C23  C6
CONECT      C6     3 C2   C8   H6
CONECT      O3     1 C7
CONECT      C24    3 C9   O4   O5
CONECT      O4     2 C24  HO4
CONECT      O5     1 C24
CONECT      N1     2 N5   C5
CONECT      N5     3 N1   N3   C1
CONECT      N3     2 N5   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 C22  N1   N4
CONECT      C1     4 N5   C4   H1   H1A
CONECT      C21    3 C15  C17  O1
CONECT      C15    3 C21  C10  H15
CONECT      C10    3 C15  C4   H10
CONECT      C4     3 C1   C10  C19
CONECT      C19    3 C4   C17  H19
CONECT      C17    3 C21  C19  H17
CONECT      O1     2 C21  C13
CONECT      C13    4 O1   H13 H13A H13B
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H23    1 C23
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    3KE             54
HETSYN     3KE 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)m
HETSYN   2 3KE ethyl)benzoic acid
HETNAM     3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}ca
HETNAM   2 3KE rbonyl)amino]methyl}benzoic acid
FORMUL      3KE    C24 H21 N5 O4

RESIDUE   3KJ     30
CONECT      OA1    2 C    H1
CONECT      C      3 OA1  OA2  CA
CONECT      OA2    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   CZ   H12
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H13
CONECT      NH2    3 CZ   C1   OH
CONECT      C1     4 NH2  H15  H16  H17
CONECT      OH     2 NH2  H18
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 NE
CONECT      H13    1 NH1
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 OH
END   
HET    3KJ             30
HETNAM     3KJ N~5~-(N-hydroxy-N-methylcarbamimidoyl)-L-ornithine
FORMUL      3KJ    C7 H16 N4 O3

RESIDUE   3KL     65
CONECT      C2     4 C3   C1   H1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H3   H4
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H7
CONECT      C1     4 C2   C10  H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C14  H12
CONECT      C9     4 C8   C10  C11  H13
CONECT      C10    4 C5   C1   C9   C19
CONECT      C11    4 C9   C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H18
CONECT      C15    4 C14  C16  H19  H20
CONECT      C16    4 C15  C17  H21  H22
CONECT      C17    4 C13  C16  C20  H23
CONECT      C18    4 C13  H24  H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      C20    4 C17  C21  C22  H30
CONECT      C21    4 C20  H31  H32  H33
CONECT      C22    4 C20  C23  H34  H35
CONECT      C23    4 C22  C24  H36  H37
CONECT      C24    3 C23  OT1  OT2
CONECT      OT1    2 C24  H38
CONECT      OT2    1 C24
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 OT1
END   
HET    3KL             65
HETSYN     3KL 3-keto-lithocholic acid
HETNAM     3KL (5beta,9beta)-3-oxocholan-24-oic acid
FORMUL      3KL    C24 H38 O3

RESIDUE   3KP     11
CONECT      CL     1 C1
CONECT      C1     4 CL   C2   C3   H1
CONECT      CL1    1 C3
CONECT      C2     4 C1   CL2  H2   H2A
CONECT      CL2    1 C2
CONECT      C3     4 C1   CL1  H3   H3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    3KP             11
HETNAM     3KP 1,2,3-trichloropropane
FORMUL      3KP    C3 H5 Cl3

RESIDUE   3KR     58
CONECT      S1     4 C2   C8   O12  O13
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O24
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 S1   C9   C15  C19
CONECT      C9     3 C8   N10  O14
CONECT      N10    2 C9   O11
CONECT      O11    1 N10
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O14    1 C9
CONECT      C15    4 C8   C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C8   C18  H19 H19A
CONECT      C20    4 N17  C21  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      O24    2 C5   C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    3KR             58
HETNAM     3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phe
HETNAM   2 3KR noxy]phenyl}sulfonyl)piperidine-4-carboxamide
FORMUL      3KR    C22 H23 F3 N2 O7 S1

RESIDUE   3L1     31
CONECT      N6     3 C6   HN6 HN6A
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    3L1             31
HETSYN     3L1 L-2'-deoxyadenosine
HETNAM     3L1 (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydr
HETNAM   2 3L1 oxymethyl)furan-3-ol
FORMUL      3L1    C10 H13 N5 O3

RESIDUE   3LA     37
CONECT      O21    1 C21
CONECT      O22    2 C21  H22
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  O15
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      O15    1 C23
CONECT      H22    1 O22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    3LA             37
HETSYN     3LA 3-OXO-LAURIC ACID
HETNAM     3LA 3-OXODODECANOIC ACID
FORMUL      3LA    C12 H22 O3

RESIDUE   3LD     28
CONECT      C4     3 C6   C2   H1
CONECT      C5     3 C6   C3   H2
CONECT      C6     3 C4   C5   C11
CONECT      C7     3 C8   C9   H3
CONECT      C8     3 C7   C12  N14
CONECT      C10    3 C9   N13  O16
CONECT      C1     3 C2   C3   H4
CONECT      C2     3 C4   C1   H5
CONECT      C3     3 C5   C1   H6
CONECT      C9     3 C7   C10  O15
CONECT      C11    4 C6   C12  H7   H8
CONECT      C12    4 C8   C11  H9   H10
CONECT      N13    2 C10  N14
CONECT      N14    3 C8   N13  H11
CONECT      O15    1 C9
CONECT      O16    2 C10  H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 N14
CONECT      H12    1 O16
END   
HET    3LD             28
HETNAM     3LD 3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
FORMUL      3LD    C12 H12 N2 O2

RESIDUE   3LG     77
CONECT      C1     4 O1  H11A H12A H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C24  C15
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      N1     3 C9   C12  C17
CONECT      C9     3 N1   C10  C13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C11  H12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O6   C14  C16
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     1 C18
CONECT      O4     2 C18  HO4
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO4    1 O4
END   
HET    3LG             77
HETNAM     3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)
HETNAM   2 3LG -6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
FORMUL      3LG    C32 H35 N3 O7

RESIDUE   3LI     77
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03 HN02
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    3 C03  C06  C11
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C11
CONECT      C10    4 C09  H10 H10A H10B
CONECT      C11    3 C05  C09  N12
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  N32
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C13  C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 N19  C23  H24 H24A
CONECT      C25    3 N22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29 CL31
CONECT     CL31    1 C30
CONECT      N32    3 C15  C33  C36
CONECT      C33    4 N32  S34  H33 H33A
CONECT      S34    2 C33  C35
CONECT      C35    4 S34  C36  H35 H35A
CONECT      C36    4 N32  C35  C37  H36
CONECT      C37    3 C36  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40 HN39
CONECT      C40    4 N39  C41  H40 H40A
CONECT      C41    3 C40  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  O44 HN43
CONECT      O44    2 N43 HO44
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN02    1 N02
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN12    1 N12
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     HN39    1 N39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HN43    1 N43
CONECT     HO44    1 O44
END   
HET    3LI             77
HETNAM     3LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth
HETNAM   2 3LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)
HETNAM   3 3LI -N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-car
HETNAM   4 3LI boxamide
FORMUL      3LI    C28 H33 Cl1 N10 O4 S1

RESIDUE   3LM     43
CONECT      C      3 O1   CA   O2
CONECT      N      3 CA   C4A  HN
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   CG   HB
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    4 N    C4   H4A H4A1
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HN     1 N
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT     H4A1    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
CONECT      H2     1 O2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    3LM             43
HETNAM     3LM (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 3LM ridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic 
HETNAM   3 3LM acid
FORMUL      3LM    C13 H19 N2 O7 P1 S1

RESIDUE   3LP     57
CONECT      OAB    2 CAW  HAB
CONECT      CAW    4 OAB  CAO  CAP  HAW
CONECT      CAO    4 CAW  NAQ HAO1 HAO2
CONECT      NAQ    3 CAO  CAX  HAQ
CONECT      CAX    4 NAQ  CAN  CAM  HAX
CONECT      CAN    4 CAX  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAF HAJ1 HAJ2
CONECT      CAF    4 CAJ  CAI HAF1 HAF2
CONECT      CAI    4 CAF  CAM HAI1 HAI2
CONECT      CAM    4 CAX  CAI HAM1 HAM2
CONECT      CAP    4 CAW  NAY HAP1 HAP2
CONECT      NAY    3 CAP  CAV  CAT
CONECT      CAV    3 NAY  CAD  CAU
CONECT      CAD    3 CAV  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAA  CAE
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAE    3 CAR  CAU  HAE
CONECT      CAU    3 CAV  CAE  CAS
CONECT      CAS    3 CAU  CAT  CAK
CONECT      CAT    3 NAY  CAS  CAL
CONECT      CAK    4 CAS  CAG HAK1 HAK2
CONECT      CAG    4 CAK  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAL HAH1 HAH2
CONECT      CAL    4 CAT  CAH HAL1 HAL2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAW    1 CAW
CONECT      HAB    1 OAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAQ    1 NAQ
CONECT      HAX    1 CAX
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    3LP             57
HETNAM     3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL
HETNAM   2 3LP -9(2H)-YL)PROPAN-2-OL
FORMUL      3LP    C22 H32 N2 O1

RESIDUE   3LR     23
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O5     2 C5   HO5
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO5    1 O5
END   
HET    3LR             23
HETSYN     3LR 3-deoxy-L-rhamnonic acid
HETNAM     3LR 3,6-dideoxy-L-arabino-hexonic acid
FORMUL      3LR    C6 H12 O5

RESIDUE   3LV     57
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   C15  C18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C4   N8   H8   H8A
CONECT      N8     3 C8   C9   C12
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 N5   O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N5   C17  C19  C20
CONECT      C19    4 C18  O19  H19 H19A
CONECT      O19    2 C19 HO19
CONECT      C20    4 C18  O20  H20 H20A
CONECT      O20    2 C20 HO20
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO20    1 O20
END   
HET    3LV             57
HETNAM     3LV 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(dip
HETNAM   2 3LV ropylamino)methyl]benzoic acid
FORMUL      3LV    C20 H30 N2 O5

RESIDUE   3M1     28
CONECT      OAA    1 CAM
CONECT      OAB    1 NAT
CONECT      OAC    2 CAN HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    1 NAT
CONECT      FAF    1 CAO
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    3 CAN  CAQ  HAK
CONECT      CAL    3 CAQ  CAS  HAL
CONECT      CAM    3 OAA  CAQ  CAR
CONECT      CAN    3 OAC  CAK  CAP
CONECT      CAO    3 FAF  CAI  CAR
CONECT      CAP    3 OAD  CAN  CAS
CONECT      CAQ    3 CAK  CAL  CAM
CONECT      CAR    3 CAJ  CAM  CAO
CONECT      CAS    3 CAL  CAP  NAT
CONECT      NAT    3 OAB  OAE  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    3M1             28
HETNAM     3M1 (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
FORMUL      3M1    C13 H8 F1 N1 O5

RESIDUE   3M2     27
CONECT      CAA    4 NAR  HAA HAAA HAAB
CONECT      NAB    3 CAO HNAB HNAA
CONECT      OAC    1 CAP
CONECT      OAD    2 CAK HOAD
CONECT     BRAE    1 CAM
CONECT     BRAF    1 CAN
CONECT      CAG    3 CAL  CAQ  HAG
CONECT      CAH    3 CAL  CAM  HAH
CONECT      CAI    3 CAL  CAN  HAI
CONECT      NAJ    2 CAO  CAP
CONECT      CAK    3 OAD  CAM  CAN
CONECT      CAL    3 CAG  CAH  CAI
CONECT      CAM    3BRAE  CAH  CAK
CONECT      CAN    3BRAF  CAI  CAK
CONECT      CAO    3 NAB  NAJ  NAR
CONECT      CAP    3 OAC  NAJ  CAQ
CONECT      CAQ    3 CAG  CAP  NAR
CONECT      NAR    3 CAA  CAO  CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    3M2             27
HETNAM     3M2 (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-met
HETNAM   2 3M2 hyl-1,5-dihydro-4H-imidazol-4-one
FORMUL      3M2    C11 H9 Br2 N3 O2

RESIDUE   3M3     35
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 CAP  HAB HABA HABB
CONECT      FAC    1 CAN
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  OAM  HAI HAIA
CONECT      CAJ    4 CAH  CAR  HAJ HAJA
CONECT      NAK    3 NAL  CAO HNAK
CONECT      NAL    2 NAK  CAP
CONECT      OAM    2 CAI  CAQ
CONECT      CAN    3 FAC  CAF  CAQ
CONECT      CAO    3 CAA  NAK  CAR
CONECT      CAP    3 CAB  NAL  CAR
CONECT      CAQ    3 CAG  OAM  CAN
CONECT      CAR    3 CAJ  CAO  CAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    3M3             35
HETNAM     3M3 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
FORMUL      3M3    C14 H17 F1 N2 O1

RESIDUE   3M4     33
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAB    3 CAC  CAF  HAB
CONECT      CAC    3 CAB  CAG  HAC
CONECT      CAD    3 CAH  NAK  HAD
CONECT      CAE    3 CAI  NAK  HAE
CONECT      CAF    3 CAB  CAQ  HAF
CONECT      CAG    3 CAC  CAS  HAG
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    3 CAE  CAP  HAI
CONECT      CAJ    4 CAA  OAN  HAJ HAJA
CONECT      NAK    2 CAD  CAE
CONECT      NAL    2 OAO  CAR
CONECT      NAM    2 CAR  CAT
CONECT      OAN    2 CAJ  CAQ
CONECT      OAO    2 NAL  CAT
CONECT      CAP    3 CAH  CAI  CAR
CONECT      CAQ    3 CAF  OAN  CAS
CONECT      CAR    3 NAL  NAM  CAP
CONECT      CAS    3 CAG  CAQ  CAT
CONECT      CAT    3 NAM  OAO  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    3M4             33
HETNAM     3M4 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
FORMUL      3M4    C15 H13 N3 O2

RESIDUE   3MA     19
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   CN3  C2
CONECT      CN3    4 N3   H31  H32  H33
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HN9    1 N9
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    3MA             19
HETNAM     3MA 6-AMINO-3-METHYLPURINE
FORMUL      3MA    C6 H8 N5 1+

RESIDUE   3MB     20
CONECT      C3     3 O3   C2   C4
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    C6
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    3MB             20
HETNAM     3MB 3-METHOXYBENZAMIDE
FORMUL      3MB    C8 H9 N1 O2

RESIDUE   3MC     17
CONECT      N3     3 CN3  C2   C4
CONECT      CN3    4 N3   H31  H32  H33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H31    1 CN3
CONECT      H32    1 CN3
CONECT      H33    1 CN3
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    3MC             17
HETNAM     3MC 3-METHYLCYTOSINE
FORMUL      3MC    C5 H8 N3 O1 1+

RESIDUE   3MD     19
CONECT      N      3 CA   H    H2
CONECT      CB     4 CG   CA   CB1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB1    4 CB  HB11 HB12 HB13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HD2    1 OD2
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HXT    1 OXT
END   
HET    3MD             19
HETNAM     3MD 2S,3S-3-METHYLASPARTIC ACID
FORMUL      3MD    C5 H9 N1 O4

RESIDUE   3ME     58
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    4 CE'  NG' HF'1 HF'2
CONECT      NG'    3 CF'  CI'  CJ'
CONECT      CI'    4 NG' HI'1 HI'2 HI'3
CONECT      CJ'    4 NG' HJ'1 HJ'2 HJ'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      HO2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HC6    1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HF'1    1 CF'
CONECT     HF'2    1 CF'
CONECT     HI'1    1 CI'
CONECT     HI'2    1 CI'
CONECT     HI'3    1 CI'
CONECT     HJ'1    1 CJ'
CONECT     HJ'2    1 CJ'
CONECT     HJ'3    1 CJ'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      OXT    2 P    HXT
xxCONECT      HXT    1 OXT
END   
HET    3ME             58
HETNAM     3ME 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine
HETNAM   2 3ME  5'-(dihydrogen phosphate)
FORMUL      3ME    C16 H28 N3 O10 P1

RESIDUE   3MF     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   C7
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    3MF             27
HETNAM     3MF 3-O-METHYLFRUCTOSE IN LINEAR FORM
FORMUL      3MF    C7 H14 O6

RESIDUE   3MG     27
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    3MG             27
HETNAM     3MG 3-O-methyl-beta-D-glucopyranose
FORMUL      3MG    C7 H14 O6

RESIDUE   3MI     27
CONECT      OAA    2 CAM HOAA
CONECT      OAB    1 CAM
CONECT      CAE    3 CAF  CAP  HAE
CONECT      CAF    3 CAE  CAS  HAF
CONECT      CAG    3 CAN  CAO  HAG
CONECT      CAH    3 CAN  CAQ  HAH
CONECT      CAI    3 CAO  CAQ  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      NAK    2 CAR  CAS
CONECT      OAL    2 CAR  CAT
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAG  CAH  CLC
CONECT      CAO    3 CAG  CAI  CLD
CONECT      CAP    3 CAE  CAJ  CAM
CONECT      CAQ    3 CAH  CAI  CAR
CONECT      CAR    3 NAK  OAL  CAQ
CONECT      CAS    3 CAF  NAK  CAT
CONECT      CAT    3 CAJ  OAL  CAS
CONECT      CLC    1 CAN
CONECT      CLD    1 CAO
CONECT     HOAA    1 OAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    3MI             27
HETSYN     3MI Tafamidis
HETNAM     3MI 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic aci
HETNAM   2 3MI d
FORMUL      3MI    C14 H7 Cl2 N1 O3

RESIDUE   3ML     19
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAI    3 CAA  CAE  CAK
CONECT      CAE    3 CAI  CAJ  HAE
CONECT      CAJ    3 CAE  OAC  OAG
CONECT      OAC    1 CAJ
CONECT      OAG    2 CAJ  CAK
CONECT      CAK    4 CAI  OAG  CAF  HAK
CONECT      CAF    4 CAK  CAH  HAF HAFA
CONECT      CAH    3 CAF  OAD  OAB
CONECT      OAD    1 CAH
CONECT      OAB    2 CAH HOAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HOAB    1 OAB
END   
HET    3ML             19
HETSYN     3ML 3-methylmuconolactone
HETNAM     3ML [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
FORMUL      3ML    C7 H8 O4

RESIDUE   3MM     30
CONECT      CAA    4 SAI H1AA H2AA H3AA
CONECT      SAI    2 CAA  CAG
CONECT      CAG    4 SAI  CAH H1AG H2AG
CONECT      CAH    4 CAG  CAK H1AH H2AH
CONECT      CAK    4 CAH  CAJ  NAL  HAK
CONECT      CAJ    3 CAK  OAF  OXT
CONECT      OAF    1 CAJ
CONECT      NAL    4 CAK  CAB  CAC  CAD
CONECT      CAB    4 NAL H1AB H2AB H3AB
CONECT      CAC    4 NAL H1AC H2AC H3AC
CONECT      CAD    4 NAL H1AD H2AD H3AD
CONECT      OXT    2 CAJ HOXT
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT      HAK    1 CAK
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     HOXT    1 OXT
END   
HET    3MM             30
HETSYN     3MM N,N,N-TRIMETHYL-L-METHIONINE
HETNAM     3MM (1R)-1-CARBOXY-N,N,N-TRIMETHYL-3-(METHYLSULFANYL)PROPAN
HETNAM   2 3MM -1-AMINIUM
FORMUL      3MM    C8 H18 N1 O2 S1 1+

RESIDUE   3MN     60
CONECT      C2     4 N4   C1  H21A  H22
CONECT      N4     3 C2   C29  C21
CONECT      C29    3 N4   N5   H29
CONECT      C21    3 N4   C30  H21
CONECT      C30    3 C21  N5   H30
CONECT      N5     2 C29  C30
CONECT      C1     4 C2   C16  H11 H12A
CONECT      C16    4 C1   N1  H161 H162
CONECT      C18    3 N2   N1   O1
CONECT      N2     3 C18  C14  C11
CONECT      C14    4 N2   C4   C25  C28
CONECT      C4     3 C14  N1   O2
CONECT      N1     3 C16  C18  C4
CONECT      O1     1 C18
CONECT      O2     1 C4
CONECT      C11    4 N2   C19 H111 H112
CONECT      C19    3 C11  C12  C6
CONECT      C12    3 C19  C15  H12
CONECT      C15    3 C12  C23  C7
CONECT      C23    3 C15  C5   H23
CONECT      C5     3 C23  C6   H5
CONECT      C6     3 C19  C5   H6
CONECT      C7     2 C15  N3
CONECT      N3     1 C7
CONECT      C20    3 C13  C26  H20
CONECT      C13    3 C20  C17  H13
CONECT      C17    3 C13  C24  C27
CONECT      C24    3 C17  C25  C10
CONECT      C25    3 C14  C24  C26
CONECT      C26    3 C20  C25  H26
CONECT      C27    3 C17  C8   H27
CONECT      C8     3 C27  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C24  C9   H10
CONECT      C28    4 C14 H281 H282 H283
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H29    1 C29
CONECT      H21    1 C21
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    3MN             60
HETNAM     3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTH
HETNAM   2 3MN YL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
FORMUL      3MN    C28 H25 N5 O2

RESIDUE   3MO     14
CONECT      N2     3 C1   C3   C7
CONECT      C4     4 O5   C3   H41  H42
CONECT      O6     1 C1
CONECT      C1     3 N2   O6   O5
CONECT      O5     2 C4   C1
CONECT      C3     4 N2   C4   H31  H32
CONECT      C7     4 N2   H71  H72  H73
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    3MO             14
HETSYN     3MO 3-METHYL-2-OXAZOLIDINONE
HETNAM     3MO 3-METHYL-1,3-OXAZOLIDIN-2-ONE
FORMUL      3MO    C4 H7 N1 O2

RESIDUE   3MP     14
CONECT      CB     4 CG   HB1  HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  NE2  HZ
CONECT      NE2    2 CD2  CZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
END   
HET    3MP             14
HETNAM     3MP 3-METHYLPYRIDINE
FORMUL      3MP    C6 H7 N1

RESIDUE   3MQ     19
CONECT      C10    3 S09  C11  H10
CONECT      C01    3 C02  O05  C08
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  N04  C06
CONECT      N04    2 C03  O05
CONECT      O05    2 C01  N04
CONECT      C06    4 C03  O07  H06 H06A
CONECT      O07    2 C06 HO07
CONECT      C08    3 C01  S09  C12
CONECT      S09    2 C10  C08
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C08  C11  H12
CONECT      H10    1 C10
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HO07    1 O07
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    3MQ             19
HETNAM     3MQ (5-thiophen-2-ylisoxazol-3-yl)methanol
FORMUL      3MQ    C8 H7 N1 O2 S1

RESIDUE   3MR     79
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C33
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   N15  H7
CONECT      C9     4 C7   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N15    3 C7   C16  C31
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C29
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O20  C27
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C19  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C17  C28  N30
CONECT      N30    2 C29  C31
CONECT      C31    3 N15  N30  N32
CONECT      N32    3 C31 H321 H322
CONECT      C33    4 N2   C34  C38  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C33  C37 H381 H382
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    3MR             79
HETNAM     3MR (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYC
HETNAM   2 3MR LOHEXYL-N-METHYLBUTANAMIDE
FORMUL      3MR    C31 H42 N4 O2

RESIDUE   3MS     56
CONECT      C4     3 C10  C1   H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 N22  C1   H6
CONECT      C7     3 C9   N21  C2
CONECT      C8     3 C5   N25  C3
CONECT      C10    3 C4   C11  N22
CONECT      C13    3 N23  N21  C12
CONECT      C15    4 C20  H15 H15A H15B
CONECT      C17    4 S33  H17 H17A H17B
CONECT      C20    4 C15  C18  C16  H20
CONECT      O30    1 S33
CONECT      S33    4 C17  O30  O29  N25
CONECT      O29    1 S33
CONECT      N25    3 C8   S33 HN25
CONECT      C3     3 C8   C2   H3
CONECT      C9     3 C5   C7   S32
CONECT      S32    4 C9   O27  O28  N23
CONECT      O27    1 S32
CONECT      O28    1 S32
CONECT      N23    3 C13  S32 HN23
CONECT      N21    2 C7   C13
CONECT      C2     3 C7   C3   H2
CONECT      C12    3 C13  C11  C14
CONECT      C11    3 C10  C12  O31
CONECT      O31    2 C11 HO31
CONECT      C14    3 C12  O26  N24
CONECT      O26    1 C14
CONECT      N24    3 C14  N22  C19
CONECT      N22    3 C6   C10  N24
CONECT      C1     3 C4   C6   H1
CONECT      C19    4 N24  C18  H19 H19A
CONECT      C18    4 C20  C19  H18 H18A
CONECT      C16    4 C20  H16 H16A H16B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT      H3     1 C3
CONECT     HN23    1 N23
CONECT      H2     1 C2
CONECT     HO31    1 O31
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    3MS             56
HETSYN     3MS N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-py
HETSYN   2 3MS rrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lamb
HETSYN   3 3MS da6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
HETNAM     3MS N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrr
HETNAM   2 3MS olo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothi
HETNAM   3 3MS adiazin-7-yl}methanesulfonamide
FORMUL      3MS    C20 H23 N5 O6 S2

RESIDUE   3MT     12
CONECT      C1     4 N7  H11A  H12  H13
CONECT      N7     3 C1   C5   C8
CONECT      C5     3 N7   C11  H5
CONECT      C11    3 C5   S10  H11
CONECT      S10    2 C11  C8
CONECT      C8     3 N7   S10  H8
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H8     1 C8
END   
HET    3MT             12
HETNAM     3MT 3-METHYLTHIAZOLIUM ION
FORMUL      3MT    C4 H6 N1 S1 1+

RESIDUE   3MU     37
CONECT      P      4 O5'  OP1  OP2  O9
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 N3   H10 H10A H10B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 P    H15
xxCONECT      H14    1 OP2
xxCONECT      H15    1 O9
END   
HET    3MU             37
HETNAM     3MU 3-methyluridine 5'-(dihydrogen phosphate)
FORMUL      3MU    C10 H15 N2 O9 P1

RESIDUE   3MY     24
CONECT      OBD    2 CZ   HBD
CONECT      CZ     3 OBD  CE2  CE1
CONECT      CE2    3 CZ   CD2  CL
CONECT      CD2    3 CE2  CG   HD2
CONECT      CL     1 CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HXT
CONECT      HBD    1 OBD
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    3MY             24
HETNAM     3MY 3-chloro-D-tyrosine
FORMUL      3MY    C9 H10 Cl1 N1 O3

RESIDUE   3N1     24
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C23
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   S7   C21
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   C14
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C14    4 C8   C17  H14 H14A
CONECT      C17    3 C14  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      C21    3 C6   C23  H21
CONECT      C23    3 C2   C21  H23
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO18    1 O18
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    3N1             24
HETNAM     3N1 (5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
FORMUL      3N1    C11 H9 Cl1 O2 S1

RESIDUE   3N2     21
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C20
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   S7   C18
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C10  H8
CONECT      C10    3 C5   C8   C11
CONECT      C11    4 C10  C14  H11 H11A
CONECT      C14    3 C11  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14 HO16
CONECT      C18    3 C6   C20  H18
CONECT      C20    3 C2   C18  H20
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO16    1 O16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    3N2             21
HETNAM     3N2 (5-chloro-1-benzothiophen-3-yl)acetic acid
FORMUL      3N2    C10 H7 Cl1 O2 S1

RESIDUE   3N3     37
CONECT      N1     3 C2   C8   C21
CONECT      C2     4 N1   C4   C17  H2
CONECT      C4     4 C2   C7   H4   H4A
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C17    3 C2   O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17 HO19
CONECT      C21    3 N1   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C27  H24 H24A
CONECT      C27    3 C24  C28  C36
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C27  C34  H36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    3N3             37
HETNAM     3N3 (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca
HETNAM   2 3N3 rboxylic acid
FORMUL      3N3    C17 H15 N1 O4

RESIDUE   3N4     27
CONECT      S1     2 C2   C19
CONECT      C2     3 S1   C3   C8
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C8   H6
CONECT      C8     3 C2   C6   H8
CONECT      C10    3 C5   C12  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C4   C14  H16
CONECT      C18    3 C3   C19  C21
CONECT      C19    3 S1   C18  H19
CONECT      C21    4 C18  C24  H21 H21A
CONECT      C24    3 C21  O25  O26
CONECT      O25    2 C24 HO25
CONECT      O26    1 C24
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO25    1 O25
END   
HET    3N4             27
HETNAM     3N4 naphtho[2,1-b]thiophen-1-ylacetic acid
FORMUL      3N4    C14 H10 O2 S1

RESIDUE   3N5     37
CONECT      N1     3 C2   C8   C21
CONECT      C2     4 N1   C4   C17  H2
CONECT      C4     4 C2   C7   H4   H4A
CONECT      C7     3 C4   C8   C15
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C17    3 C2   O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17 HO19
CONECT      C21    3 N1   O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C27  H24 H24A
CONECT      C27    3 C24  C28  C36
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C27  C34  H36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    3N5             37
HETNAM     3N5 (2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-ca
HETNAM   2 3N5 rboxylic acid
FORMUL      3N5    C17 H15 N1 O4

RESIDUE   3N6    101
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N8   C43  H6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C13  N23  H11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15 BR17  C18
CONECT     BR17    1 C16
CONECT      C18    3 C16  O19  C20
CONECT      O19    2 C18 HO19
CONECT      C20    3 C18 BR21  C22
CONECT     BR21    1 C20
CONECT      C22    3 C14  C20  H22
CONECT      N23    3 C11  C24 HN23
CONECT      C24    3 N23  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  N32  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 N26  C30  H31 H31A
CONECT      N32    3 C29  C33  C41
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  N40
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N32  N40  O42
CONECT      O42    1 C41
CONECT      C43    3 C6   O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46  C50
CONECT      C46    4 N45  C47  H46 H46A
CONECT      C47    4 C46  N48  H47 H47A
CONECT      N48    3 C47  C49  C51
CONECT      C49    4 N48  C50  H49 H49A
CONECT      C50    4 N45  C49  H50 H50A
CONECT      C51    3 N48  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  N54  H53
CONECT      N54    2 C53  C55
CONECT      C55    3 N54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN40    1 N40
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
END   
HET    3N6            101
HETSYN     3N6 Olcegepant
HETNAM     3N6 N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbon
HETNAM   2 3N6 yl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroqui
HETNAM   3 3N6 nazolin-3(2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamid
HETNAM   4 3N6 e
FORMUL      3N6    C38 H47 Br2 N9 O5

RESIDUE   3N7     44
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   N28
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   N15
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     3 C8   N10  HN9
CONECT      N10    2 C6   N9
CONECT      C12    4 C8   C13  C14  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C12  C13  H14 H14A
CONECT      N15    2 C4   C16
CONECT      C16    3 N15  N17  N28
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C27
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  C26
CONECT      N22    3 C21  N24 HN22
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C18  C26  H27
CONECT      N28    2 C2   C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      HN9    1 N9
CONECT     HN22    1 N22
END   
HET    3N7             44
HETNAM     3N7 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-
HETNAM   2 3N7 yl-6-methylpyrimidine-2,4-diamine
FORMUL      3N7    C18 H18 N8

RESIDUE   3NA     37
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   N15
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C11    3 C7   C16  C17
CONECT      C13    3 S14  C17  N36
CONECT      S14    2 C13  C27
CONECT      N15    3 C4   C16  C20
CONECT      C16    3 C11  N15  H16
CONECT      C17    4 C11  C13 H171 H172
CONECT      F19    1 C28
CONECT      C20    4 N15  C32 H201 H202
CONECT      F22    1 C26
CONECT      F23    1 C29
CONECT      C24    3 C26  C27  N36
CONECT      C25    3 C28  C29  H25
CONECT      C26    3 F22  C24  C29
CONECT      C27    3 S14  C24  C28
CONECT      C28    3 F19  C25  C27
CONECT      C29    3 F23  C25  C26
CONECT      C32    3 C20  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  H34
CONECT      N36    2 C13  C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H34    1 O34
END   
HET    3NA             37
HETSYN     3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N-AC
HETSYN   2 3NA ETIC ACID
HETNAM     3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-I
HETNAM   2 3NA NDOL-1-YL}ACETIC ACID
FORMUL      3NA    C18 H11 F3 N2 O2 S1

RESIDUE   3NC     40
CONECT      C1     4 C2   C6   C20  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   N22  H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 C7   N11  O17
CONECT      C13    3 C7   C14  H13
CONECT      C14    3 C13  C15 CL18
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C8   C15  H16
CONECT      O17    1 C12
CONECT     CL18    1 C14
CONECT      N19    3 C15  C20 HN19
CONECT      C20    3 C1   N19  O21
CONECT      O21    1 C20
CONECT      N22    3 C4  HN22 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    3NC             40
HETNAM     3NC cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-
HETNAM   2 3NC yl)cyclohexanecarboxamide
FORMUL      3NC    C16 H18 Cl1 N3 O2

RESIDUE   3ND     44
CONECT      C1     3 N2   C4   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C6   O25
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9  CL26
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  O27
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C13  C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT     CL24    1 C21
CONECT      O25    1 C3
CONECT     CL26    1 C8
CONECT      O27    1 C12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    3ND             44
HETNAM     3ND (3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-
HETNAM   2 3ND 4-(4-chlorophenyl)pyrrolidine-3-carboxamide
FORMUL      3ND    C20 H17 Cl2 N3 O2

RESIDUE   3NE     31
CONECT      C4     3 C6   C7   H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 C4   C2   C11
CONECT      C7     3 C4   C13  C3
CONECT      C8     3 C5   C10  C14
CONECT      C10    3 C8   C11  C12
CONECT      C13    4 C7   F19  F20  F21
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C6   C1   H2
CONECT      C3     3 C7   C1   H3
CONECT      C9     3 C5   N16  O18
CONECT      C11    3 C6   C10  N17
CONECT      C12    3 C10  N15  N16
CONECT      C14    4 C8   F22  F23  F24
CONECT      N15    3 C12  N17 HN15
CONECT      N16    3 C9   C12 HN16
CONECT      N17    2 C11  N15
CONECT      O18    1 C9
CONECT      F19    1 C13
CONECT      F20    1 C13
CONECT      F21    1 C13
CONECT      F22    1 C14
CONECT      F23    1 C14
CONECT      F24    1 C14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN16    1 N16
CONECT     HN15    1 N15
END   
HET    3NE             31
HETNAM     3NE 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-d
HETNAM   2 3NE ihydro-6H-pyrazolo[3,4-b]pyridin-6-one
FORMUL      3NE    C14 H7 F6 N3 O1

RESIDUE   3NF     29
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N4     3 C2   C5   H2
CONECT      C5     4 N4   C6   C9   H5
CONECT      C6     3 C5   O7   OXT
CONECT      O7     1 C6
CONECT      OXT    2 C6   HXT
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O16    2 C13 HO16
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H2     1 N4
CONECT      H5     1 C5
CONECT      HXT    1 OXT
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO16    1 O16
END   
HET    3NF             29
HETNAM     3NF N-acetyl-L-tyrosine
FORMUL      3NF    C11 H13 N1 O4

RESIDUE   3NG     37
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C10  C14
CONECT      C8     3 C2   C7   C13
CONECT      N9     2 C1   C10
CONECT      C10    3 C7   N9   N15
CONECT      C11    3 N12  C14  H11
CONECT      N12    2 C11  C13
CONECT      C13    3 C8   N12  H13
CONECT      C14    3 C7   C11  H14
CONECT      N15    3 C10  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19 CL22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     CL22    1 C18
CONECT      C23    3 C5   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 HO25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO25    1 O25
END   
HET    3NG             37
HETNAM     3NG 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-c
HETNAM   2 3NG arboxylic acid
FORMUL      3NG    C19 H12 Cl1 N3 O2

RESIDUE   3NH     89
CONECT      O2     2 C1   HO2
CONECT      C1     4 O2   O1   N1   H1
CONECT      O1     2 C1   C20
CONECT      C20    4 O1   C22  C19  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C19
CONECT      C19    4 C20  C28  C35  H19
CONECT      C35    4 C19  C17  C30  H35
CONECT      C17    3 C35  O18  C09
CONECT      O18    1 C17
CONECT      C09    4 C17  N29  C10  C08
CONECT      N29    3 C09  C30  H29
CONECT      C30    4 C35  N29 H301 H302
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C08    4 C09  C06 H081 H082
CONECT      C06    4 C08  O07  C05  H06
CONECT      O07    2 C06  H07
CONECT      C05    4 C06  NP4  C36  H05
CONECT      NP4    3 C05  C02  HP4
CONECT      C02    3 NP4  O03  O01
CONECT      O03    1 C02
CONECT      O01    2 C02  C44
CONECT      C44    4 O01  C45  C48  H44
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C44  C47 H481 H482
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      N1     3 C1  HN11 HN12
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT      H35    1 C35
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT      H05    1 C05
CONECT      HP4    1 NP4
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    3NH             89
HETNAM     3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AM
HETNAM   2 3NH INO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BE
HETNAM   3 3NH NZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARB
HETNAM   4 3NH AMATE
FORMUL      3NH    C36 H43 N3 O7

RESIDUE   3NI      1
END   
HET    3NI              1
HETNAM     3NI NICKEL (III) ION
FORMUL      3NI    Ni1 3+

RESIDUE   3NK     32
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C12  ONA
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O11  C2
CONECT      O11    1 C11
CONECT      C2     3 C11  C1   C3
CONECT      C1     3 C2   C9   H1
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   O6   C5
CONECT      O6     2 C6   C15
CONECT      C15    4 O6  H151 H152 H153
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C9   C5   C4
CONECT      C4     3 C10  C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      ONA    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H4     1 C4
CONECT     H153    1 C15
END   
HET    3NK             32
HETNAM     3NK 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
FORMUL      3NK    C15 H14 O3

RESIDUE   3NM     26
CONECT      N      2 C2   C3
CONECT      P      4 O3   O4   O5   O6
CONECT      S      2 C3   C5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C4
CONECT      C2     3 N    C1   C5
CONECT      O2     2 C4   HO2
CONECT      C3     3 N    S    C4
CONECT      O3     2 P    C7
CONECT      C4     3 O1   O2   C3
CONECT      O4     1 P
CONECT      C5     3 S    C2   C6
CONECT      O5     2 P    HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 P    HO6
CONECT      C7     4 O3   C6   H7   H7A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO2    1 O2
xxCONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    3NM             26
HETNAM     3NM 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carbo
HETNAM   2 3NM xylic acid
FORMUL      3NM    C7 H10 N1 O6 P1 S1

RESIDUE   3NP     13
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 O4   O3   C3
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    3NP             13
HETNAM     3NP 3-NITROPROPANOIC ACID
FORMUL      3NP    C3 H5 N1 O4

RESIDUE   3NS     60
CONECT      C1     4 C2   N4   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   HN1
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  N4
CONECT      N3     2 C14  C20
CONECT      N4     3 C1   C19  C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   C8   C9   H6
CONECT      C7     3 C5   O2   N2
CONECT      O2     1 C7
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C13    4 O5   C10  H13 H13A
CONECT      N2     3 C7   C10  HN2
CONECT      O5     2 C13  HO5
CONECT      C10    4 C13  N2   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O3   O4
CONECT      O3     2 C12  HO3
CONECT      O4     1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HO3    1 O3
END   
HET    3NS             60
HETNAM     3NS (3S)-4-hydroxy-3-{[(2S)-4-{[2-(2-methyl-1H-benzimidazol
HETNAM   2 3NS -1-yl)ethyl]amino}-2-(1-methylethyl)-4-oxobutanoyl]amin
HETNAM   3 3NS o}butanoic acid
FORMUL      3NS    C21 H30 N4 O5

RESIDUE   3NT     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N3     3 C3   O1N  O2N
CONECT      O1N    1 N3
CONECT      O2N    1 N3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    3NT             17
HETNAM     3NT 3-NITROTOLUENE
FORMUL      3NT    C7 H7 N1 O2

RESIDUE   3NU     46
CONECT      C1     3 C2   C3   C5
CONECT      N1     3 C2   N2   HN1
CONECT      C2     3 C1   N1   H2
CONECT      N2     2 N1   C3
CONECT      C3     3 C1   N2   C8
CONECT      N3     2 C4   C7
CONECT      C4     3 N3   N4   N5
CONECT      N4     2 C4   C5
CONECT      C5     3 C1   N4   C6
CONECT      N5     3 C4   C11  HN5
CONECT      C6     3 C5   C7   H6
CONECT      N6     3 C13  C14  C16
CONECT      C7     3 N3   C6   H7
CONECT      C8     4 C3   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 N5   C12  C15  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N6   C12  H13 H13A
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    4 N6   H16 H16A H16B
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN1    1 N1
END   
HET    3NU             46
HETSYN     3NU 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-
HETSYN   2 3NU yl)pyrimidin-2-amine
HETNAM     3NU 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperi
HETNAM   2 3NU din-4-yl)pyrimidin-2-amine
FORMUL      3NU    C16 H24 N6

RESIDUE   3NV     51
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C4   C6
CONECT      CL1    1 C11
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      N3     2 C5   C9
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N4     3 C9   C19  HN4
CONECT      C5     3 N3   C6   H5
CONECT      N5     3 N6   C11  HN5
CONECT      C6     3 N1   C5   C7
CONECT      N6     2 N5   C12
CONECT      C7     3 C6   C8   H7
CONECT      N7     2 C18  C19
CONECT      C8     3 C7   C9   H8
CONECT      N8     2 C16  C19
CONECT      C9     3 N3   N4   C8
CONECT      C10    3 C11  C12  C16
CONECT      C11    3 CL1  N5   C10
CONECT      C12    3 N6   C10  C13
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    3 N8   C10  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N7   C17  H18
CONECT      C19    3 N4   N7   N8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN5    1 N5
END   
HET    3NV             51
HETSYN     3NV 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazi
HETSYN   2 3NV n-1-yl)pyridin-2-yl)pyrimidin-2-amine
HETNAM     3NV 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-pip
HETNAM   2 3NV erazin-1-ylpyridin-2-yl)pyrimidin-2-amine
FORMUL      3NV    C19 H23 Cl1 N8

RESIDUE   3NW     68
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N16
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   C18
CONECT      C7     3 C2   C8   S11
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   S11  N12
CONECT      S11    2 C7   C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      N16    3 C4   C27 HN16
CONECT      C17    3 C20  C21  H17
CONECT      C18    3 C6   C19  C22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C17  C19  H20
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      C23    4 C19  N29  H23 H23A
CONECT      C24    4 N25  H24 H24A H24B
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N16  C26  H27 H27A
CONECT      C28    4 N25  H28 H28A H28B
CONECT      N29    3 C23  C30 HN29
CONECT      C30    3 N29  N31  O32
CONECT      N31    3 C30  C33 HN31
CONECT      O32    1 C30
CONECT      C33    4 N31  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN29    1 N29
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    3NW             68
HETNAM     3NW 1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methyl
HETNAM   2 3NW ethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-
HETNAM   3 3NW ethylurea
FORMUL      3NW    C24 H34 N8 O1 S1

RESIDUE   3NY     16
CONECT      N1     3 N2   C7A  HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   C3A
CONECT      C4     3 C5   C3A  H4
CONECT      C5     3 C4   C6   NO1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      O11    1 NO1
CONECT      O21    1 NO1
CONECT      C3A    3 N3   C4   C7A
CONECT      C7A    3 N1   C7   C3A
CONECT      NO1    3 C5   O11  O21
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    3NY             16
HETNAM     3NY 5-nitro-1H-benzotriazole
FORMUL      3NY    C6 H4 N4 O2

RESIDUE   3O0     36
CONECT      CLA    1 CAL
CONECT      NAA    3 CAH HNAA HNAB
CONECT      CAC    3 CAD  CAM  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAO
CONECT      CAF    3 CAE  CAG  OAP
CONECT      CAG    3 CAF  CAH  SAQ
CONECT      CAH    3 NAA  CAG  NAI
CONECT      NAI    2 CAH  CAR
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CLA  CAK  CAV
CONECT      CAM    3 CAC  CAN  HAM
CONECT      CAN    3 CAM  CAO  NAX
CONECT      CAO    3 CAE  CAN  HAO
CONECT      OAP    1 CAF
CONECT      SAQ    2 CAG  CAR
CONECT      CAR    3 NAI  SAQ  NAS
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    3 CAJ  NAS  CAU
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAL  CAU  HAV
CONECT      OAW    1 NAX
CONECT      NAX    3 CAN  OAW  OAY
CONECT      OAY    1 NAX
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HNAS    1 NAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    3O0             36
HETNAM     3O0 {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-
HETNAM   2 3O0 nitrophenyl)methanone
FORMUL      3O0    C16 H11 Cl1 N4 O3 S1

RESIDUE   3O2     74
CONECT      C1     4 S1   C4   C5   C6
CONECT      F1     1 C26
CONECT      N1     3 C2   C3   C7
CONECT      O1     2 C8   C9
CONECT      S1     4 C1   O2   O3   C10
CONECT      C2     4 N1   C5   H2   H2A
CONECT      F2     1 C26
CONECT      N2     3 C6   O6   HN2
CONECT      O2     1 S1
CONECT      C3     4 N1   C4   H3   H3A
CONECT      F3     1 C26
CONECT      N3     3 N4   N6   C18
CONECT      O3     1 S1
CONECT      C4     4 C1   C3   H4   H4A
CONECT      N4     2 N3   N5
CONECT      O4     2 C11  C16
CONECT      C5     4 C1   C2   H5   H5A
CONECT      N5     2 N4   C19
CONECT      O5     1 C6
CONECT      C6     3 C1   N2   O5
CONECT      N6     2 N3   C19
CONECT      O6     2 N2   HO6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      O7     2 C21  C26
CONECT      C8     4 O1   C7   H8   H8A
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      C10    3 S1   C12  C13
CONECT      C11    3 O4   C14  C15
CONECT      C12    3 C10  C15  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      C15    3 C11  C12  H15
CONECT      C16    4 O4   C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N3   C17  H18 H18A
CONECT      C19    3 N5   N6   C20
CONECT      C20    3 C19  C22  C23
CONECT      C21    3 O7   C24  C25
CONECT      C22    3 C20  C25  H22
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C21  C23  H24
CONECT      C25    3 C21  C22  H25
CONECT      C26    4 F1   F2   F3   O7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    3O2             74
HETNAM     3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluorom
HETNAM   2 3O2 ethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl
HETNAM   3 3O2 }piperidine-4-carboxamide
FORMUL      3O2    C26 H31 F3 N6 O7 S1

RESIDUE   3O3     33
CONECT      N2     3 C4   HN2 HNXT
CONECT      N3     3 C7   C8   HN3
CONECT      O3     1 C5
CONECT      C4     4 N2   C5   C6   H4
CONECT      OXT    2 C5   HXT
CONECT      C5     3 O3   C4   OXT
CONECT      O5     2 C11  HO5
CONECT      C6     4 C4   C7   H6   H6A
CONECT      O6     1 C11
CONECT      C7     4 N3   C6   H7   H7A
CONECT      O7     2 C12  HO7
CONECT      C8     4 N3   C9   C11  H8
CONECT      O8     1 C12
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C12  H10 H10A
CONECT      C11    3 O5   O6   C8
CONECT      C12    3 O7   O8   C10
CONECT      HN2    1 N2
CONECT     HNXT    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HXT    1 OXT
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    3O3             33
HETNAM     3O3 N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
FORMUL      3O3    C9 H16 N2 O6

RESIDUE   3O4     52
CONECT      O23    1 C22
CONECT      C22    3 O23  N24  C19
CONECT      N24    3 C22  C25  H24
CONECT      C25    3 N24  C26  C90
CONECT      C26    3 C25  C13  H26
CONECT      C19    4 C22 H191 H192 H193
CONECT      C17    3 C16  C90  H17
CONECT      C16    3 C17  C12  C13
CONECT      C12    3 C16  C11  N13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N15  H10
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N13  N7
CONECT      N13    2 C12  C14
CONECT      N7     3 C14  C1   H7
CONECT      C1     3 N7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C90    3 C25  C17  H90
CONECT      N8     3 C4   C9   C28
CONECT      C13    3 C26  C16  H13
CONECT      C9     4 N8   C31 H91C H92C
CONECT      C31    4 C9   O30 H311 H312
CONECT      O30    2 C31  C29
CONECT      C29    4 O30  C28 H291 H292
CONECT      C28    4 N8   C29 H281 H282
CONECT      H24    1 N24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H26    1 C26
CONECT      H90    1 C90
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H7     1 N7
END   
HET    3O4             52
HETNAM     3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]p
HETNAM   2 3O4 henyl]ethanamide
FORMUL      3O4    C22 H23 N5 O2

RESIDUE   3OB     56
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C10
CONECT      C8     2 C1   N21
CONECT      CL9    1 C3
CONECT      C10    3 O7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  O17
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  C18  C19
CONECT      O17    1 C14
CONECT      C18    4 N16  H18 H18A H18B
CONECT      C19    4 N16  H19 H19A H19B
CONECT      C20    4 C12  C22  H20 H20A
CONECT      N21    1 C8
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C27
CONECT      C25    4 N24  C29  H25 H25A
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 N24  C26  H27 H27A
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C25  C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    3OB             56
HETNAM     3OB 3-chloro-5-({6-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-o
HETNAM   2 3OB xoethyl]-3-(dimethylamino)-2-oxo-1,2-dihydropyridin-4-y
HETNAM   3 3OB l}oxy)benzonitrile
FORMUL      3OB    C25 H23 Cl1 N4 O3

RESIDUE   3OC     20
CONECT      CAF    4 CAD  CAJ  HAF HAFA
CONECT      CAD    4 CAF  CAE  HAD HADA
CONECT      CAE    4 CAD  CAH  HAE HAEA
CONECT      CAH    3 CAE  OAA  CAG
CONECT      OAA    1 CAH
CONECT      CAG    4 CAH  CAJ  HAG HAGA
CONECT      CAJ    4 CAF  CAG  CAI  HAJ
CONECT      CAI    3 CAJ  OAC  OAB
CONECT      OAC    1 CAI
CONECT      OAB    2 CAI HOAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
END   
HET    3OC             20
HETNAM     3OC (1R)-3-oxocyclohexanecarboxylic acid
FORMUL      3OC    C7 H10 O3

RESIDUE   3OD     64
CONECT      O15    1 C16
CONECT      C16    3 O15  C17  O13
CONECT      C17    4 C16 H171 H172 H173
CONECT      O13    2 C16  C13
CONECT      C13    4 O13  C14  C12  H13
CONECT      C14    4 C13  O10  C15  H14
CONECT      O10    2 C14 HO10
CONECT      C15    4 C14  O14  O12  H15
CONECT      O14    2 C15 HO14
CONECT      O12    2 C15  C12
CONECT      C12    4 C13  O12  C11  H12
CONECT      C11    4 C12  O11 H111 H112
CONECT      O11    2 C11  P2
CONECT      P2     4 O11  O8   O9   O7
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      O7     2 P2   P1
CONECT      P1     4 O7   O2   O1   O3
CONECT      O2     2 P1   HO2
CONECT      O1     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   O4   N1   H5
CONECT      O4     2 C2   C5
CONECT      N1     3 C5   C10  C6
CONECT      C10    3 N1   C7   N5
CONECT      C7     3 C10  N2   C8
CONECT      N2     2 C7   C6
CONECT      C6     3 N1   N2   H6
CONECT      N5     2 C10  C9
CONECT      C9     3 N5   N4   H9
CONECT      N4     2 C9   C8
CONECT      C8     3 C7   N4   N3
CONECT      N3     3 C8  HN31 HN32
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO10    1 O10
CONECT      H15    1 C15
CONECT     HO14    1 O14
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO8    1 O8
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    3OD             64
HETNAM     3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO
HETNAM   2 3OD -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO
HETNAM   3 3OD XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH
HETNAM   4 3OD YL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE
FORMUL      3OD    C17 H25 N5 O15 P2

RESIDUE   3OE     80
CONECT      C8     3 C27  C34  C30
CONECT      C27    3 C8   O28  N18
CONECT      O28    1 C27
CONECT      C34    3 C8   C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C30    3 C8   C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  O35
CONECT      O35    2 C32  C36
CONECT      C36    4 O35  C37  H36 H36A
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      N18    3 C27  C17 HN18
CONECT      C17    4 N18  C15  C19  H17
CONECT      C15    3 C17  O16  N13
CONECT      O16    1 C15
CONECT      C19    4 C17  O20  C43  H19
CONECT      O20    2 C19 HO20
CONECT      C43    4 C19  H43 H43A H43B
CONECT      N13    3 C15  C11 HN13
CONECT      C11    4 N13  C9   C12  H11
CONECT      C9     3 C11  O10  N29
CONECT      O10    1 C9
CONECT      C12    4 C11  C14  H12 H12A
CONECT      C14    4 C12  C21  H14 H14A
CONECT      C21    3 C14  C22  C23
CONECT      C22    3 C21  C24  H22
CONECT      C23    3 C21  C26  H23
CONECT      C24    3 C22  C25  H24
CONECT      C26    3 C23  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C4     3 C5   S3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      S3     2 C4   C1
CONECT      C1     3 C6   S3   C2
CONECT      C2     4 C1   N29  H2   H2A
CONECT      N29    3 C9   C2  HN29
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN18    1 N18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT     HN13    1 N13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN29    1 N29
END   
HET    3OE             80
HETNAM     3OE 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-meth
HETNAM   2 3OE ylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]
HETNAM   3 3OE amino}-1-oxobutan-2-yl]benzamide
FORMUL      3OE    C34 H37 N3 O5 S1

RESIDUE   3OF      7
CONECT      FE     2 O1   O2
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    3OF              7
HETNAM     3OF HYDRATED FE (III) ION, 2 WATERS COORDINATED
FORMUL      3OF    Fe1 H4 O2 3+

RESIDUE   3OG     54
CONECT      OAA    1 CAC
CONECT      OAB    2 CAC  CAH
CONECT      CAC    3 OAA  OAB  CAD
CONECT      CAD    4 CAC  HAD HADA HADB
CONECT      CAE    4 CAF  CAS  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  OAU  HAG
CONECT      CAH    4 OAB  CAG  CAI  HAH
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT      CAS    4 CAE  CAT  HAS HASA
CONECT      CAT    3 CAS  OAU  OAV
CONECT      OAU    2 CAG  CAT
CONECT      OAV    1 CAT
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    3OG             54
HETSYN     3OG (5R,6S)-6-acetoy-5-hexadecanolide
HETNAM     3OG (1S)-1-[(2R)-6-oxotetrahydro-2H-pyran-2-yl]undecyl acet
HETNAM   2 3OG ate
FORMUL      3OG    C18 H32 O4

RESIDUE   3OH     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    3OH             12
HETNAM     3OH 3-HYDROXY-PROPANOIC ACID
FORMUL      3OH    C3 H6 O3

RESIDUE   3OJ     30
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   O7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C18
CONECT      C6     3 C4   C5   C19
CONECT      O7     2 C2   C13
CONECT      C8     3 C9   C10  B16
CONECT      C9     3 C8   C11  C14
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 O7   C11  C12
CONECT      C14    4 C9   O15  H14 H14A
CONECT      O15    2 C14  B16
CONECT      B16    3 C8   O15  O17
CONECT      O17    2 B16 HO17
CONECT      C18    2 C5   N20
CONECT      C19    2 C6   N21
CONECT      N20    1 C18
CONECT      N21    1 C19
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO17    1 O17
END   
HET    3OJ             30
HETNAM     3OJ 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]ben
HETNAM   2 3OJ zene-1,2-dicarbonitrile
FORMUL      3OJ    C15 H9 B1 N2 O3

RESIDUE   3OL     25
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   H21
CONECT      C3     4 C2   O1   C4   H31
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    3OL             25
HETNAM     3OL 1-OCTEN-3-OL
FORMUL      3OL    C8 H16 O1

RESIDUE   3ON     74
CONECT      O1     2 C5   H1
CONECT      C5     4 O1   C4   C6   H5
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     3 C4   C11  C2
CONECT      C11    4 C3  H111 H112 H113
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C1     4 C6   C9   C8   C2
CONECT      C9     4 C1  H9C1 H9C2 H9C3
CONECT      C8     4 C1  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C12  H7
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26  C25
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    3 C24  C27  H25
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  O2  H311 H312
CONECT      O2     2 C31  H2
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H2     1 O2
END   
HET    3ON             74
HETSYN     3ON (1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,
HETSYN   2 3ON 16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]
HETSYN   3 3ON -3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
HETNAM     3ON (3R)-3-HYDROXY-8'-APOCAROTENOL
FORMUL      3ON    C30 H42 O2

RESIDUE   3OP     21
CONECT      C4     3 C6   C2   O13
CONECT      C5     3 C7   C3   H1
CONECT      C6     3 C4   C8   H2
CONECT      C7     3 C5   C9   H3
CONECT      C8     3 C6   C10  H4
CONECT      C9     3 C7   N11  H5
CONECT      C10    3 C8   N12  H6
CONECT      N12    2 C10  C2
CONECT      C2     3 C4   N12  H7
CONECT      O13    2 C4   C3
CONECT      C3     3 C5   O13  C1
CONECT      N11    2 C9   C1
CONECT      C1     3 C3   N11  H8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C2
CONECT      H8     1 C1
END   
HET    3OP             21
HETNAM     3OP 3,3'-oxydipyridine
FORMUL      3OP    C10 H8 N2 O1

RESIDUE   3OQ     42
CONECT      C4     3 C5   C7   C3
CONECT      C5     2 C4   N6
CONECT      C7     3 C4   C8   H1
CONECT      C8     3 C7   C1   C9
CONECT      C10    4 C9   F11  H2   H3
CONECT      C15    3 C27  C16  S12
CONECT      C17    3 C18  C16  H4
CONECT      C21    4 C19  H5   H6   H7
CONECT      C22    4 F23  F24  F25  C19
CONECT      C26    3 C18  C27  H8
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C19    4 C21  C22  O20  C18
CONECT      O20    2 C19  H9
CONECT      C18    3 C17  C26  C19
CONECT      C27    3 C15  C26  H10
CONECT      C16    3 C15  C17  H11
CONECT      S12    4 C15  O13  O14  C1
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C1     3 C8   S12  C2
CONECT      C2     3 C1   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      N6     1 C5
CONECT      C9     4 C8   C10  H14  H15
CONECT      F11    1 C10
CONECT      H1     1 C7
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C17
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C26
CONECT      H9     1 O20
CONECT      H10    1 C27
CONECT      H11    1 C16
CONECT      H12    1 C2
CONECT      H13    1 C3
CONECT      H14    1 C9
CONECT      H15    1 C9
END   
HET    3OQ             42
HETNAM     3OQ 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxy
HETNAM   2 3OQ propan-2-yl]phenyl}sulfonyl)benzonitrile
FORMUL      3OQ    C18 H15 F4 N1 O3 S1

RESIDUE   3OR     51
CONECT      C4     3 C5   C26  C1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     4 C6   N8   H7   H7A
CONECT      C13    3 C3   C14  H13
CONECT      C15    3 C17  C14  I16
CONECT      C17    3 C15  C18  H17
CONECT      C20    3 C22  N8   O21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C24    4 C23  O25  H24 H24A
CONECT      C26    3 C4   O27  N28
CONECT      C1     3 C4   N2   C11
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 C13  N2   C18
CONECT      N8     3 C7   C20  O25
CONECT      C9     3 C6   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C1   C9   F12
CONECT      F12    1 C11
CONECT      C14    3 C13  C15  H14
CONECT      I16    1 C15
CONECT      C18    3 C17  C3   F19
CONECT      F19    1 C18
CONECT      O21    1 C20
CONECT      C23    4 C22  C24  H23 H23A
CONECT      O25    2 C24  N8
CONECT      O27    1 C26
CONECT      N28    3 C26  O29 HN28
CONECT      O29    2 N28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31 HO32
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO32    1 O32
END   
HET    3OR             51
HETNAM     3OR 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr
HETNAM   2 3OR oxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
FORMUL      3OR    C20 H19 F3 I1 N3 O5

RESIDUE   3OS     49
CONECT      C4     3 C5   C1   C25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C19
CONECT      C7     3 C6   F8   C9
CONECT      C13    3 C12  C14  C16
CONECT      C15    2 C14  H15
CONECT      C17    3 C3   C16  F18
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C1     3 C4   N2   C9
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 C17  N2   C11
CONECT      F8     1 C7
CONECT      C9     3 C7   C1   F10
CONECT      F10    1 C9
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    2 C13  C15
CONECT      C16    3 C13  C17  H16
CONECT      F18    1 C17
CONECT      C19    3 C6   N20  H19
CONECT      N20    2 C19  O21
CONECT      O21    2 C22  N20
CONECT      C23    4 C22  O24  H23 H23A
CONECT      O24    2 C23 HO24
CONECT      C25    3 C4   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  O28 HN27
CONECT      O28    2 N27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO24    1 O24
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
END   
HET    3OS             49
HETNAM     3OS 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-h
HETNAM   2 3OS ydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzami
HETNAM   3 3OS de
FORMUL      3OS    C20 H18 F3 N3 O5

RESIDUE   3OW     97
CONECT      N1     3 C2   C25  HN1
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   O8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     3 C5   O12  N18
CONECT      C7     4 C2   O13  H7   H7A
CONECT      O8     2 C3   HO8
CONECT      C9     4 C5   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      O12    1 C6
CONECT      O13    2 C7   C43
CONECT      C14    4 C15  N18  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      N18    3 C6   C14 HN18
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N1   C19  O32
CONECT      C26    3 C23  O31  N35
CONECT      N27    3 C21  C28  S29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      S29    4 N27  C30  O33  O34
CONECT      C30    4 S29  H30 H30A H30B
CONECT      O31    1 C26
CONECT      O32    1 C25
CONECT      O33    1 S29
CONECT      O34    1 S29
CONECT      N35    3 C26  C36 HN35
CONECT      C36    4 N35  C37  C44  H36
CONECT      C37    3 C36  C41  C42
CONECT      C38    3 C39  C42  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C37  C40  H41
CONECT      C42    3 C37  C38  H42
CONECT      C43    4 O13  C38  H43 H43A
CONECT      C44    3 C36  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    3OW             97
HETNAM     3OW (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[met
HETNAM   2 3OW hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,
HETNAM   3 3OW 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8
HETNAM   4 3OW ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide
FORMUL      3OW    C37 H48 N4 O7 S1

RESIDUE   3OX     97
CONECT      N1     3 C2   C25  HN1
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   O8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     3 C5   O12  N18
CONECT      C7     4 C2   O13  H7   H7A
CONECT      O8     2 C3   HO8
CONECT      C9     4 C5   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      O12    1 C6
CONECT      O13    2 C7   C43
CONECT      C14    4 C15  N18  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      N18    3 C6   C14 HN18
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N1   C19  O32
CONECT      C26    3 C23  O31  N35
CONECT      N27    3 C21  C28  S29
CONECT      C28    4 N27  H28 H28A H28B
CONECT      S29    4 N27  C30  O33  O34
CONECT      C30    4 S29  H30 H30A H30B
CONECT      O31    1 C26
CONECT      O32    1 C25
CONECT      O33    1 S29
CONECT      O34    1 S29
CONECT      N35    3 C26  C36 HN35
CONECT      C36    4 N35  C37  C44  H36
CONECT      C37    3 C36  C41  C42
CONECT      C38    3 C39  C42  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C37  C40  H41
CONECT      C42    3 C37  C38  H42
CONECT      C43    4 O13  C38  H43 H43A
CONECT      C44    3 C36  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    3OX             97
HETNAM     3OX (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[met
HETNAM   2 3OX hyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,
HETNAM   3 3OX 14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8
HETNAM   4 3OX ,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide
FORMUL      3OX    C37 H48 N4 O7 S1

RESIDUE   3OY     77
CONECT      C1     3 N2   C3   H1
CONECT      N2     2 C1   C4
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 N2   C6   O12
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C4   C5   C8
CONECT      C7     3 C8   C9  BR11
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT     BR11    1 C7
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  C14  C17  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  C18  H15
CONECT      N16    3 C15  C17  C35
CONECT      C17    4 C13  N16  H17 H17A
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21 HN20
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C21  C22  H23 H23A
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  H25 H25A
CONECT      C26    3 C21  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  S29 HN28
CONECT      S29    4 N28  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    4 S29  C33  C34  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C32  C33  H34 H34A
CONECT      C35    3 N16  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  N38  C39  H37
CONECT      N38    3 C37  C40 HN38
CONECT      C39    4 C37  H39 H39A H39B
CONECT      C40    3 N38  O41  C42
CONECT      O41    1 C40
CONECT      C42    4 C40  C43  H42 H42A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN28    1 N28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    3OY             77
HETNAM     3OY N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)o
HETNAM   2 3OY xy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-eth
HETNAM   3 3OY enylcyclopropyl}-L-prolinamide
FORMUL      3OY    C29 H34 Br1 N5 O7 S1

RESIDUE   3OZ     55
CONECT      C1     3 C2   C3   N9
CONECT      C2     3 C1   C4   CL8
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   CL7
CONECT      CL7    1 C6
CONECT      CL8    1 C2
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   C11  O12
CONECT      C11    4 C10  C13  N16  H11
CONECT      O12    1 C10
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  C21
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C11  C15  C17
CONECT      C17    4 N16  C26  H17 H17A
CONECT      C18    3 C13  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C22    3 C23  C24  C28
CONECT      C23    3 C22  C25  O29
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C17  C24  C27
CONECT      C27    3 C25  C26  H27
CONECT      C28    4 C22  H28 H28A H28B
CONECT      O29    2 C23  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    3 C30  O32  O33
CONECT      O32    2 C31 HO32
CONECT      O33    1 C31
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO32    1 O32
END   
HET    3OZ             55
HETNAM     3OZ [4-({(1S)-1-[(2,4-dichlorophenyl)carbamoyl]-1,3-dihydro
HETNAM   2 3OZ -2H-isoindol-2-yl}methyl)-2-methylphenoxy]acetic acid
FORMUL      3OZ    C25 H22 Cl2 N2 O4

RESIDUE   3P1     52
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 N1   C8   N15
CONECT      N5     3 C6   C9   C10
CONECT      C6     3 N5   N7   N16
CONECT      N7     2 C6   C8
CONECT      C8     3 C4   N7   C9
CONECT      C9     3 N3   N5   C8
CONECT      C10    4 N5   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C28  H12
CONECT      C13    4 C12  C14  O30  H13
CONECT      C14    4 C10  C13  O31  H14
CONECT      N15    3 C4  HN15 HN1A
CONECT      N16    3 C6   C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  N19  C21
CONECT      N19    2 C18  C23
CONECT      C20    3 C21  C22  H20
CONECT      C21    3 C18  C20  H21
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 N19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C12  O29  H28 H28A
CONECT      O29    2 C28 HO29
CONECT      O30    2 C13 HO30
CONECT      O31    2 C14 HO31
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
CONECT     HO30    1 O30
CONECT     HO31    1 O31
END   
HET    3P1             52
HETNAM     3P1 8-[(quinolin-2-ylmethyl)amino]adenosine
FORMUL      3P1    C20 H21 N7 O4

RESIDUE   3P3     45
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04 HN03
CONECT      O04    2 N03 HO04
CONECT      C05    4 C02  N06  C25  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      C15    2 C12  C16
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C18    2 C17  C19
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C05  C26  O27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    2 C25 HO27
CONECT     HN03    1 N03
CONECT     HO04    1 O04
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
END   
HET    3P3             45
HETNAM     3P3 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-p
HETNAM   2 3P3 henylbuta-1,3-diyn-1-yl)benzamide
FORMUL      3P3    C21 H18 N2 O4

RESIDUE   3P4     61
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   N2   C4
CONECT      C3     3 C1   N3   C5
CONECT      N1     2 C1   C6
CONECT      N2     3 C2   N3   C7
CONECT      C4     4 C2   C8  H4C1 H4C2
CONECT      N3     3 C3   N2   H3
CONECT      C5     3 C3   N4   O1
CONECT      C6     3 N1   N4   C9
CONECT      C7     4 N2   C10  C11  H7
CONECT      C8     4 C4  H8C1 H8C2 H8C3
CONECT      N4     3 C5   C6   H4
CONECT      O1     1 C5
CONECT      C9     3 C6   C12  C13
CONECT      C10    4 C7   N5  H101 H102
CONECT      C11    4 C7   N5  H111 H112
CONECT      C12    3 C9   N6   O2
CONECT      C13    3 C9   C14  H13
CONECT      N5     3 C10  C11  C15
CONECT      N6     2 C12  C16
CONECT      O2     2 C12  C17
CONECT      C14    3 C13  C16  C20
CONECT      C15    4 N5   C18 H151 H152
CONECT      C16    3 N6   C14  H16
CONECT      C17    4 O2   C19 H171 H172
CONECT      C20    3 C14  O3   C23
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    4 C17  C21 H191 H192
CONECT      O3     2 C20  HA
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21 H221 H222
CONECT      C23    3 C20 H231 H232
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H4     1 N4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 O3
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    3P4             61
HETSYN     3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-
HETSYN   2 3P4 AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7
HETSYN   3 3P4 -ONE
HETNAM     3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]
HETNAM   2 3P4 -3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7
HETNAM   3 3P4 H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
FORMUL      3P4    C23 H29 N6 O3 1+

RESIDUE   3P5     55
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C9
CONECT      C3     3 C2   C4   O54
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C2   C8   H9
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    4 C11  C16  C24  H14
CONECT      C16    4 C14  C18  O52  H16
CONECT      C18    4 C16  C20  N29  H18
CONECT      C20    4 C18  S23  H20 H20A
CONECT      S23    4 C20  C24  O27  O28
CONECT      C24    4 C14  S23  H24 H24A
CONECT      O27    1 S23
CONECT      O28    1 S23
CONECT      N29    3 C18  C31 HN29
CONECT      C31    4 N29  C34  H31 H31A
CONECT      C34    3 C31  C35  C42
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C38  C44
CONECT      C38    3 C37  C40  H38
CONECT      C40    3 C38  C42  H40
CONECT      C42    3 C34  C40  H42
CONECT      C44    4 C37  C46  C49  H44
CONECT      C46    4 C44  C49  H46 H46A
CONECT      C49    4 C44  C46  H49 H49A
CONECT      O52    2 C16 HO52
CONECT      O54    2 C3  HO54
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HO52    1 O52
CONECT     HO54    1 O54
END   
HET    3P5             55
HETNAM     3P5 (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropy
HETNAM   2 3P5 lbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      3P5    C22 H26 Br1 N1 O4 S1

RESIDUE   3PA     24
CONECT      C1A    4 C2A  C5A  H11  H21
CONECT      C2A    4 C1A  C3A  H12  H22
CONECT      C3A    4 C2A  C4A  C6A  HC3
CONECT      C4A    4 C3A  C5A  H14  H24
CONECT      C5A    4 C1A  C4A  H15  H25
CONECT      C6A    4 C3A  C7A  H16  H26
CONECT      C7A    4 C6A  C8A  H17  H27
CONECT      C8A    3 C7A  O9A  O10
CONECT      O9A    1 C8A
CONECT      O10    2 C8A  H10
CONECT      H11    1 C1A
CONECT      H21    1 C1A
CONECT      H12    1 C2A
CONECT      H22    1 C2A
CONECT      HC3    1 C3A
CONECT      H14    1 C4A
CONECT      H24    1 C4A
CONECT      H15    1 C5A
CONECT      H25    1 C5A
CONECT      H16    1 C6A
CONECT      H26    1 C6A
CONECT      H17    1 C7A
CONECT      H27    1 C7A
CONECT      H10    1 O10
END   
HET    3PA             24
HETNAM     3PA 3-CYCLOPENTYL-PROPIONIC ACID
FORMUL      3PA    C8 H14 O2

RESIDUE   3PB     20
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   O1P  H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O1P    2 C3   P
CONECT      P      4 O1P  O4P  O2P  O3P
CONECT      O4P    2 P   HO4P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
xxCONECT     HO4P    1 O4P
xxCONECT     HO3P    1 O3P
END   
HET    3PB             20
HETNAM     3PB (3R)-3-(phosphonooxy)butanoic acid
FORMUL      3PB    C4 H9 O6 P1

RESIDUE   3PC     72
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O7   O6
CONECT      O7     1 C10
CONECT      O6     2 C10  C9
CONECT      C9     4 O6   C8   H91  H92
CONECT      C8     4 C9   O5   C7   H8
CONECT      O5     2 C8   C16
CONECT      C16    3 O5   O8   C17
CONECT      O8     1 C16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   P1   H61  H62
CONECT      P1     4 C6   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O1     2 P1   C5
CONECT      C5     4 O1   C4   H51  H52
CONECT      C4     4 C5   N1   H41  H42
CONECT      N1     4 C4   C1   C2   C3
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    3PC             72
HETNAM     3PC (3S)-3,4-DI-N-HEXANOYLOXYBUTYL-1-PHOSPHOCHOLINE
FORMUL      3PC    C21 H42 N1 O7 P1

RESIDUE   3PD     37
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  P
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      P      4 O3'  O1P  O2P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O1     1 P
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    3PD             37
HETSYN     3PD 2'-DEOXYGUANOSINE-3'-MONOPHOSPHATE
HETNAM     3PD 2-AMINO-9-(2-DEOXY-3-O-PHOSPHONOPENTOFURANOSYL)-1,9-DIH
HETNAM   2 3PD YDRO-6H-PURIN-6-ONE
FORMUL      3PD    C10 H14 N5 O7 P1

RESIDUE   3PE    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      4 C12  HN1  HN2  HN3
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    1 P
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
END   
HET    3PE            133
HETSYN     3PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     3PE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      3PE    C41 H82 N1 O8 P1

RESIDUE   3PF     22
CONECT      CAA    4 NAL  HAA HAAA HAAB
CONECT      OAB    1 CAI
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAF    3 CAD  CAK  HAF
CONECT      CAG    4 CAJ  NAL  HAG HAGA
CONECT      NAH    3 CAI  CAK HNAH
CONECT      CAI    3 OAB  NAH  NAL
CONECT      CAJ    3 CAE  CAG  CAK
CONECT      CAK    3 CAF  NAH  CAJ
CONECT      NAL    3 CAA  CAG  CAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAH    1 NAH
END   
HET    3PF             22
HETNAM     3PF 3-methyl-3,4-dihydroquinazolin-2(1H)-one
FORMUL      3PF    C9 H10 N2 O1

RESIDUE   3PG     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    3PG             18
HETNAM     3PG 3-PHOSPHOGLYCERIC ACID
FORMUL      3PG    C3 H7 O7 P1

RESIDUE   3PH    125
CONECT      O13    2 P    H13
CONECT      P      4 O13  O14  O12  O11
CONECT      O14    2 P    H77
CONECT      O12    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
xxCONECT      H13    1 O13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
xxCONECT      H77    1 O14
END   
HET    3PH            125
HETSYN     3PH PHOSPHATIDIC ACID
HETNAM     3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE
FORMUL      3PH    C39 H77 O8 P1

RESIDUE   3PI     74
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5   H52
CONECT      O53    2 P5   H53
CONECT      C7     4 O13  C8   H71  H72
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H91  H92
CONECT      C10    4 C11  O15  O16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C15  O14  O17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O14    2 C8   C14
CONECT      O15    2 C9   C10
CONECT      O16    2 C10  H16
CONECT      O17    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT      H11    1 O11
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
xxCONECT      H52    1 O52
xxCONECT      H53    1 O53
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
END   
HET    3PI             74
HETNAM     3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,
HETNAM   2 3PI 4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOS
HETNAM   3 3PI PHORYL)OXY]METHYL}ETHYL BUTYRATE
FORMUL      3PI    C17 H35 O19 P3

RESIDUE   3PJ     69
CONECT      N1     3 C12  HN1 HN1A
CONECT      C2     3 CAV  CBV  H2
CONECT      C4     3 C5   CAV  CBW
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CBV  H6
CONECT      C8     4 F21  F22  F23  CBZ
CONECT      C10    4 C12  C32  H10 H10A
CONECT      O10    2 CBZ HO10
CONECT      C12    3 N1   C10  OAI
CONECT      N12    3 C14  C15  CBW
CONECT      O13    1 CBW
CONECT      C14    4 N12  C16  C20  H14
CONECT      C15    4 N12  C24  C25  H15
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C26  C32
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C14  C19  H20 H20A
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      C24    4 C15  C25  H24 H24A
CONECT      C25    4 C15  C24  H25 H25A
CONECT      C26    3 C18  C27  CAW
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CAW  H30
CONECT      C32    4 C10  C18  H32 H32A
CONECT      OAI    1 C12
CONECT      CAV    3 C2   C4   HAV
CONECT      CAW    3 C26  C30  HAW
CONECT      CBU    4 CBZ  HBU HBUA HBUB
CONECT      CBV    3 C2   C6   CBZ
CONECT      CBW    3 C4   N12  O13
CONECT      CBZ    4 C8   O10  CBU  CBV
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO10    1 O10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HBUB    1 CBU
END   
HET    3PJ             69
HETSYN     3PJ N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-
HETSYN   2 3PJ N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-
HETSYN   3 3PJ yl)benzamide
HETNAM     3PJ N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-
HETNAM   2 3PJ cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle
HETNAM   3 3PJ thyl]benzamide
FORMUL      3PJ    C28 H33 F3 N2 O3

RESIDUE   3PK     44
CONECT      CA1    3 OA1  CA2  OG1
CONECT      OA1    1 CA1
CONECT      CA2    4 CA1  CA3 H1A2 H2A2
CONECT      CA3    4 CA2  CA4 H1A3 H2A3
CONECT      CA4    4 CA3  CA5 H1A4 H2A4
CONECT      CA5    4 CA4 H1A5 H2A5 H3A5
CONECT      CB1    3 OB1  CB2  OG2
CONECT      OB1    1 CB1
CONECT      CB2    4 CB1  CB3 H1B2 H2B2
CONECT      CB3    4 CB2  CB4 H1B3 H2B3
CONECT      CB4    4 CB3  CB5  HB4  H25
CONECT      CB5    4 CB4  CB6  HB5  H26
CONECT      CB6    4 CB5 H1B6 H2B6 H3B6
CONECT      CG1    4 OG1  CG2 H1G1 H2G1
CONECT      OG1    2 CA1  CG1
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2 H1G3 H2G3 H3G3
CONECT     H1A2    1 CA2
CONECT     H2A2    1 CA2
CONECT     H1A3    1 CA3
CONECT     H2A3    1 CA3
CONECT     H1A4    1 CA4
CONECT     H2A4    1 CA4
CONECT     H1A5    1 CA5
CONECT     H2A5    1 CA5
CONECT     H3A5    1 CA5
CONECT     H1B2    1 CB2
CONECT     H2B2    1 CB2
CONECT     H1B3    1 CB3
CONECT     H2B3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     H1B6    1 CB6
CONECT     H2B6    1 CB6
CONECT     H3B6    1 CB6
CONECT     H1G1    1 CG1
CONECT     H2G1    1 CG1
CONECT      HG2    1 CG2
CONECT     H1G3    1 CG3
CONECT     H2G3    1 CG3
CONECT     H3G3    1 CG3
CONECT      H25    1 CB4
CONECT      H26    1 CB5
END   
HET    3PK             44
HETNAM     3PK (2S)-1-(pentanoyloxy)propan-2-yl hexanoate
FORMUL      3PK    C14 H26 O4

RESIDUE   3PL     20
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    3PL             20
HETNAM     3PL 3-PHENYLPROPANAL
FORMUL      3PL    C9 H10 O1

RESIDUE   3PM     26
CONECT      N      3 CA   HN9  H2
CONECT      CA     4 N    C11  C    H10
CONECT      C11    4 CA   O12  H11 H11A
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C15  C16  C14
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN9    1 N
CONECT      H10    1 CA
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3PM             26
HETNAM     3PM O-tert-butyl-D-serine
FORMUL      3PM    C7 H15 N1 O3

RESIDUE   3PO     18
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA  HO5'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
xxCONECT     HO5'    1 O5'
END   
HET    3PO             18
HETNAM     3PO TRIPHOSPHATE
FORMUL      3PO    H5 O10 P3

RESIDUE   3PP     16
CONECT      CB     4 CG   P   HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      P      4 CB   O1   O2   O3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HE2    1 OE2
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
END   
HET    3PP             16
HETSYN     3PP 2-CARBOXYETHYLPHOSPHONIC ACID
HETNAM     3PP 3-PHOSPHONOPROPANOIC ACID
FORMUL      3PP    C3 H7 O5 P1

RESIDUE   3PS     38
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      N2     2 C3   C9
CONECT      C3     3 N2   N4   C5
CONECT      N4     3 C3   HN4 HN4A
CONECT      C5     3 C3   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C11  C13
CONECT      N8     2 C6   C9
CONECT      C9     3 C1   N2   N8
CONECT      C10    3 C11  C12  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    3 C5   C10  H12
CONECT      C13    3 C7   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  O22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    3PS             38
HETNAM     3PS 4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8
HETNAM   2 3PS -carboxamide
FORMUL      3PS    C16 H15 N5 O2

RESIDUE   3PT     72
CONECT      O0H    1 C0G
CONECT      C0G    3 O0H  C0I  O0D
CONECT      C0I    4 C0G  C0J  H1   H2
CONECT      C0J    4 C0I  C0K  H3   H4
CONECT      C0K    4 C0J  H5   H6   H7
CONECT      O0D    2 C0G  C0C
CONECT      C0C    4 O0D  C0E  C0B  H8
CONECT      C0E    4 C0C  O0F  H9   H10
CONECT      O0F    2 C0E  C0L
CONECT      C0L    3 O0F  C0N  O0M
CONECT      C0N    4 C0L  C0P  H11  H12
CONECT      C0P    4 C0N  C0Q  H13  H14
CONECT      C0Q    4 C0P  H15  H16  H17
CONECT      O0M    1 C0L
CONECT      C0B    4 C0C  OP1  H18  H19
CONECT      OP1    2 C0B  P1
CONECT      P1     4 OP1  OP3  OP2  O1
CONECT      OP3    2 P1   H20
CONECT      OP2    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H21
CONECT      C2     4 C1   O2   C3   H22
CONECT      O2     2 C2   H23
CONECT      C3     4 C2   O3   C4   H24
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O12  O10  O11
CONECT      O12    2 P3   H25
CONECT      O10    1 P3
CONECT      O11    2 P3   H26
CONECT      C4     4 C3   O4   C5   H27
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP4  OP6  OP5
CONECT      OP4    2 P4   H28
CONECT      OP6    2 P4   H29
CONECT      OP5    1 P4
CONECT      C5     4 C4   O5   C6   H30
CONECT      O5     2 C5   H31
CONECT      C6     4 C1   C5   O6   H32
CONECT      O6     2 C6   H33
CONECT      H1     1 C0I
CONECT      H2     1 C0I
CONECT      H3     1 C0J
CONECT      H4     1 C0J
CONECT      H5     1 C0K
CONECT      H6     1 C0K
CONECT      H7     1 C0K
CONECT      H8     1 C0C
CONECT      H9     1 C0E
CONECT      H10    1 C0E
CONECT      H11    1 C0N
CONECT      H12    1 C0N
CONECT      H13    1 C0P
CONECT      H14    1 C0P
CONECT      H15    1 C0Q
CONECT      H16    1 C0Q
CONECT      H17    1 C0Q
CONECT      H18    1 C0B
CONECT      H19    1 C0B
xxCONECT      H20    1 OP3
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 O2
CONECT      H24    1 C3
xxCONECT      H25    1 O12
xxCONECT      H26    1 O11
CONECT      H27    1 C4
xxCONECT      H28    1 OP4
xxCONECT      H29    1 OP6
CONECT      H30    1 C5
CONECT      H31    1 O5
CONECT      H32    1 C6
CONECT      H33    1 O6
END   
HET    3PT             72
HETNAM     3PT (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydr
HETNAM   2 3PT oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}
HETNAM   3 3PT propane-1,2-diyl dibutanoate
FORMUL      3PT    C17 H33 O19 P3

RESIDUE   3PX     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   OB1  HB
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OB1    2 CB   CB2
CONECT      CB2    4 OB1  CB3  CB4  HB2
CONECT      CB3    4 CB2  HB3 HB3A HB3B
CONECT      CB4    4 CB2  HB4 HB4A HB4B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT     HB3B    1 CB3
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT     HB4B    1 CB4
CONECT      HXT    1 OXT
END   
HET    3PX             27
HETNAM     3PX (3S)-3-(propan-2-yloxy)-L-proline
FORMUL      3PX    C8 H15 N1 O3

RESIDUE   3PY     11
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
END   
HET    3PY             11
HETNAM     3PY 3-HYDROXYPYRUVIC ACID
FORMUL      3PY    C3 H4 O4

RESIDUE   3PZ     67
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 S1   C7   C8
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C25
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C1   C9   C10
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C12  C13
CONECT      O3     2 C22  C28
CONECT      C4     3 C3   C5   C29
CONECT      N4     3 C11  C13  C14
CONECT      C5     3 C4   C6   H5
CONECT      N5     1 C29
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N1   C2   H7   H7A
CONECT      C8     4 N1   C9   C15  H8
CONECT      C9     4 N2   C8   H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    3 N4   C10  C12
CONECT      C12    3 N3   C11  H12
CONECT      C13    3 N3   N4   H13
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C15    4 C8   C19  H15 H15A
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 O3   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 S1   C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 O3   H28 H28A H28B
CONECT      C29    2 C4   N5
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    3PZ             67
HETNAM     3PZ (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methy
HETNAM   2 3PZ l-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-be
HETNAM   3 3PZ nzodiazepine-7-carbonitrile
FORMUL      3PZ    C29 H29 N5 O3 S1

RESIDUE   3Q0     35
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C20    3 C11  C19  H20
CONECT      C5     3 C6   C4   H5
CONECT      C14    3 C13  C19  C15
CONECT      C11    3 C12  C20  C6
CONECT      C19    3 C20  C14  N18
CONECT      C6     3 C5   C11  N7
CONECT      C4     3 C5   N10  N3
CONECT      C15    3 C14  N17  N16
CONECT      C8     3 N7   N10  N9
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N7     2 C6   C8
CONECT      N10    2 C4   C8
CONECT      N17    3 C15  N18 HN17
CONECT      N18    2 C19  N17
CONECT      N16    3 C15 HN16 HN1A
CONECT      N9     3 C8   HN9 HN9A
CONECT      N3     3 C4   C2   HN3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      HN3    1 N3
CONECT     HN17    1 N17
END   
HET    3Q0             35
HETNAM     3Q0 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-di
HETNAM   2 3Q0 amine
FORMUL      3Q0    C13 H15 N7

RESIDUE   3Q1     40
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 C9   C7   H8
CONECT      C6     3 C7   C5   H6
CONECT      C12    3 C11  C13  H12
CONECT      C10    3 C9   C5   C2
CONECT      C7     3 C8   C6   C11
CONECT      C5     3 C6   C10  N4
CONECT      C11    3 C12  C7   N17
CONECT      C13    3 C12  N14  N18
CONECT      C2     3 C10  N3   N1
CONECT      C15    3 N17  N14  N16
CONECT      C19    4 C20  N18  H19 H19A
CONECT      C23    4 C22  N18  H23 H23A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      C22    4 C23  O21  H22 H22A
CONECT      N17    2 C11  C15
CONECT      N14    2 C13  C15
CONECT      N3     3 C2   N4   HN3
CONECT      N4     2 C5   N3
CONECT      N18    3 C13  C19  C23
CONECT      N1     3 C2   HN1 HN1A
CONECT      N16    3 C15 HN16 HN1B
CONECT      O21    2 C20  C22
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT     HN16    1 N16
CONECT     HN1B    1 N16
CONECT      HN3    1 N3
END   
HET    3Q1             40
HETNAM     3Q1 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol
HETNAM   2 3Q1 -3-amine
FORMUL      3Q1    C15 H17 N7 O1

RESIDUE   3Q2     43
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N20
CONECT      C8     3 C4   C6   N17
CONECT      C9     3 C4   N18  N21
CONECT      C10    3 C5   N19  N22
CONECT      C11    3 N17  N18  N23
CONECT      C12    4 C13  N21  H12 H12A
CONECT      C13    4 C12  O24  H13 H13A
CONECT      C14    4 C15  O24  H14 H14A
CONECT      C15    4 C14  C16  N21  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      N17    2 C8   C11
CONECT      N18    2 C9   C11
CONECT      N19    3 C10  N20 HN19
CONECT      N20    2 C7   N19
CONECT      N21    3 C9   C12  C15
CONECT      N22    3 C10 HN22 HN2A
CONECT      N23    3 C11 HN23 HN2B
CONECT      O24    2 C13  C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN23    1 N23
CONECT     HN2B    1 N23
CONECT     HN19    1 N19
END   
HET    3Q2             43
HETNAM     3Q2 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-y
HETNAM   2 3Q2 l}-2H-indazol-3-amine
FORMUL      3Q2    C16 H19 N7 O1

RESIDUE   3Q3     54
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C4   C12  C16
CONECT      C11    3 C5   C8   C14
CONECT      C12    3 C8   C10  N26
CONECT      C13    3 C6   C7   N30
CONECT      C14    3 C9   C11  N23
CONECT      C15    3 C9   N24  N27
CONECT      C16    3 C10  N25  N28
CONECT      C17    3 N23  N24  N29
CONECT      C18    3 C22  N30  O31
CONECT      C19    4 C21  N27  H19 H19A
CONECT      C20    4 C22  N27  H20 H20A
CONECT      C21    4 C19  O32  H21 H21A
CONECT      C22    4 C18  C20  O32  H22
CONECT      N23    2 C14  C17
CONECT      N24    2 C15  C17
CONECT      N25    3 C16  N26 HN25
CONECT      N26    2 C12  N25
CONECT      N27    3 C15  C19  C20
CONECT      N28    3 C16 HN28 HN2A
CONECT      N29    3 C17 HN29 HN2B
CONECT      N30    3 C13  C18 HN30
CONECT      O31    1 C18
CONECT      O32    2 C21  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q3             54
HETNAM     3Q3 (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-
HETNAM   2 3Q3 yl]-N-phenylmorpholine-2-carboxamide
FORMUL      3Q3    C22 H22 N8 O2

RESIDUE   3Q4     59
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C14  C15  H9
CONECT      C10    3 C4   C12  C16
CONECT      C11    3 C5   C8   C14
CONECT      C12    3 C8   C10  N28
CONECT      C13    3 C6   C7   N32
CONECT      C14    3 C9   C11  N25
CONECT      C15    3 C9   N26  N29
CONECT      C16    3 C10  N27  N30
CONECT      C17    3 N25  N26  N31
CONECT      C18    3 C22  N32  O33
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C20    4 C19  C23  H20 H20A
CONECT      C21    4 C22  N29  H21 H21A
CONECT      C22    4 C18  C19  C21  H22
CONECT      C23    4 C20  C24  N29  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N25    2 C14  C17
CONECT      N26    2 C15  C17
CONECT      N27    3 C16  N28 HN27
CONECT      N28    2 C12  N27
CONECT      N29    3 C15  C21  C23
CONECT      N30    3 C16 HN30 HN3A
CONECT      N31    3 C17 HN31 HN3B
CONECT      N32    3 C13  C18 HN32
CONECT      O33    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HN31    1 N31
CONECT     HN3B    1 N31
CONECT     HN32    1 N32
CONECT     HN27    1 N27
END   
HET    3Q4             59
HETNAM     3Q4 (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin
HETNAM   2 3Q4 -4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide
FORMUL      3Q4    C24 H26 N8 O1

RESIDUE   3Q5     62
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N26
CONECT      C8     3 C4   C6   N23
CONECT      C9     3 C4   N24  N27
CONECT      C10    3 C5   N25  N28
CONECT      C11    3 N23  N24  N29
CONECT      C12    3 N30  O31  O32
CONECT      C13    4 C14  C16  H13 H13A
CONECT      C14    4 C13  C17  H14 H14A
CONECT      C15    4 C16  N27  H15 H15A
CONECT      C16    4 C13  C15  N30  H16
CONECT      C17    4 C14  C18  N27  H17
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C20    4 C22  H20 H20A H20B
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C19  C20  C21  O32
CONECT      N23    2 C8   C11
CONECT      N24    2 C9   C11
CONECT      N25    3 C10  N26 HN25
CONECT      N26    2 C7   N25
CONECT      N27    3 C9   C15  C17
CONECT      N28    3 C10 HN28 HN2A
CONECT      N29    3 C11 HN29 HN2B
CONECT      N30    3 C12  C16 HN30
CONECT      O31    1 C12
CONECT      O32    2 C12  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q5             62
HETNAM     3Q5 tert-butyl {(3R,6S)-1-[2-amino-6-(3-amino-2H-indazol-6-
HETNAM   2 3Q5 yl)pyrimidin-4-yl]-6-methylpiperidin-3-yl}carbamate
FORMUL      3Q5    C22 H30 N8 O2

RESIDUE   3Q6     62
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C8   C9   H4
CONECT      C5     3 C1   C7   C10
CONECT      C6     3 C2   C3   C8
CONECT      C7     3 C3   C5   N26
CONECT      C8     3 C4   C6   N23
CONECT      C9     3 C4   N24  N27
CONECT      C10    3 C5   N25  N28
CONECT      C11    3 N23  N24  N29
CONECT      C12    3 N30  O31  O32
CONECT      C13    4 C16  C17  H13 H13A
CONECT      C14    4 C16  N27  H14 H14A
CONECT      C15    4 C17  N27  H15 H15A
CONECT      C16    4 C13  C14  C18  H16
CONECT      C17    4 C13  C15  N30  H17
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C20    4 C22  H20 H20A H20B
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C19  C20  C21  O32
CONECT      N23    2 C8   C11
CONECT      N24    2 C9   C11
CONECT      N25    3 C10  N26 HN25
CONECT      N26    2 C7   N25
CONECT      N27    3 C9   C14  C15
CONECT      N28    3 C10 HN28 HN2A
CONECT      N29    3 C11 HN29 HN2B
CONECT      N30    3 C12  C17 HN30
CONECT      O31    1 C12
CONECT      O32    2 C12  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
CONECT     HN30    1 N30
CONECT     HN25    1 N25
END   
HET    3Q6             62
HETNAM     3Q6 tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-
HETNAM   2 3Q6 yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
FORMUL      3Q6    C22 H30 N8 O2

RESIDUE   3QC     48
CONECT      C1     3 C2   C14  C6
CONECT      C2     4 C1   N3  H21A H22A
CONECT      C11    3 C12  C6   H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C1   C13  C33
CONECT      C19    3 C20  C17  H19
CONECT      C20    3 C19  C21  O28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      O28    2 C20  H28
CONECT      C33    4 C14 H331 H332 H333
CONECT      N3     3 C2   C4   C38
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   C17  H5
CONECT      C6     3 C1   C11  C5
CONECT      C17    3 C19  C5   C23
CONECT      C23    3 C22  C17  H23
CONECT      C29    4 C13 H291 H292 H293
CONECT      C38    3 N3   N39  O48
CONECT      N39    3 C38  C40  C44
CONECT      C40    4 N39 H401 H402 H403
CONECT      C44    4 N39 H441 H442 H443
CONECT      O48    1 C38
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 O28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    3QC             48
HETNAM     3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDR
HETNAM   2 3QC OISOQUINOLINE-2(1H)-CARBOXAMIDE
FORMUL      3QC    C20 H24 N2 O2

RESIDUE   3QI     33
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      OAD    1 CAQ
CONECT      SAE    2 CAP HSAE
CONECT      CAF    3 CAG  NAI  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAL  CAO  HAH
CONECT      NAI    2 CAF  CAO
CONECT      NAJ    2 CAP  CAR
CONECT      SAK    2 CAM  CAR
CONECT      CAL    3 CAA  CAG  CAH
CONECT      CAM    3 CAB  SAK  CAN
CONECT      CAN    3 CAC  CAM  CAS
CONECT      CAO    3 CAH  NAI  NAT
CONECT      CAP    3 SAE  NAJ  NAT
CONECT      CAQ    3 OAD  CAS  NAT
CONECT      CAR    3 NAJ  SAK  CAS
CONECT      CAS    3 CAN  CAQ  CAR
CONECT      NAT    3 CAO  CAP  CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HSAE    1 SAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    3QI             33
HETNAM     3QI 5,6-DIMETHYL-3-(4-METHYL-2-PYRIDINYL)-2-THIOXO-2,3-DIHY
HETNAM   2 3QI DROTHIENO[2,3- D]PYRIMIDIN-4(1H)-ONE
FORMUL      3QI    C14 H13 N3 O1 S2

RESIDUE   3QN     48
CONECT      C1     3 O1   C8   OXT
CONECT      N1     3 C8   H1   H2
CONECT      O1     1 C1
CONECT      P1     4 O3   O4   O5   O6
CONECT      C2     3 C3   C7   H3
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   O2   C5
CONECT      O2     2 C4   H23
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C15
CONECT      C7     3 C2   C6   H4
CONECT      C8     4 C1   N1   C9   H5
CONECT      C9     4 C8   C12  H6   H7
CONECT      C10    4 C11  C12  H8   H22
CONECT      C11    4 C10  N2   H9   H10
CONECT      C12    4 C9   C10  H11  H12
CONECT      N2     2 C11  C14
CONECT      O3     2 P1   H13
CONECT      C13    4 C3   H14  H15  H16
CONECT      O4     1 P1
CONECT      O5     2 P1   H17
CONECT      C14    3 C5   N2   H18
CONECT      O6     2 P1   C15
CONECT      C15    4 C6   O6   H19  H20
CONECT      OXT    2 C1   HXT
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
xxCONECT      H13    1 O3
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
xxCONECT      H17    1 O5
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      HXT    1 OXT
CONECT      H22    1 C10
CONECT      H23    1 O2
END   
HET    3QN             48
HETNAM     3QN (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]be
HETNAM   2 3QN nzylidene}-L-lysine
FORMUL      3QN    C15 H23 N2 O7 P1

RESIDUE   3QO     24
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAB    3 CAA  CAF  HAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAH  NAK  HAD
CONECT      CAE    3 CAI  NAK  HAE
CONECT      CAF    3 CAB  CAL  HAF
CONECT      CAG    3 CAC  CAL  HAG
CONECT      CAH    3 CAD  CAM  HAH
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAJ    4 CAL  CAM  HAJ HAJA
CONECT      NAK    2 CAD  CAE
CONECT      CAL    3 CAF  CAG  CAJ
CONECT      CAM    3 CAH  CAI  CAJ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    3QO             24
HETNAM     3QO 4-benzylpyridine
FORMUL      3QO    C12 H11 N1

RESIDUE   3QP     40
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  O04  C05
CONECT      O04    2 C03 HO04
CONECT      C05    3 C03  C06  C15
CONECT      C06    3 C05  C07  C13
CONECT      C07    4 C06  O08  H07 H07A
CONECT      O08    2 C07  P09
CONECT      P09    4 O08  O10  O11  O12
CONECT      O10    2 P09 HO10
CONECT      O11    1 P09
CONECT      O12    2 P09 HO12
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 C02  C13  H14
CONECT      C15    3 C05  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 HO21
CONECT      C22    3 C17  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HO04    1 O04
CONECT      H07    1 C07
CONECT     H07A    1 C07
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO21    1 O21
CONECT     HO24    1 O24
END   
HET    3QP             40
HETNAM     3QP (E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzy
HETNAM   2 3QP lidene}-L-aspartic acid
FORMUL      3QP    C13 H16 N1 O9 P1

RESIDUE   3QT     42
CONECT      C1     3 N1   C2   C17
CONECT      N1     2 C1   C20
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C6   C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C7
CONECT      C4     3 C3   C5   C16
CONECT      N4     2 N5   C9
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 N4   C10  C11
CONECT      C6     3 N2   C5   C15
CONECT      N6     2 C14  C15
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N4   C8   H9
CONECT      C10    3 N5   C8   H10
CONECT      C11    4 N5   H11 H11A H11B
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N2   N6   C13
CONECT      C15    3 C6   N6   H15
CONECT      C16    3 C4   C17  H16
CONECT      C17    3 C1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  H20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    3QT             42
HETNAM     3QT 6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin
HETNAM   2 3QT -3-yl]methyl}quinoline
FORMUL      3QT    C20 H16 N6

RESIDUE   3QU     26
CONECT      OAA    1 NAP
CONECT      OAB    1 NAP
CONECT      CAC    3 CAE  NAL  HAC
CONECT      CAD    3 CAF  NAL  HAD
CONECT      CAE    3 CAC  CAM  HAE
CONECT      CAF    3 CAD  CAM  HAF
CONECT      CAG    3 CAI  CAN  HAG
CONECT      CAH    3 CAJ  CAN  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAK    4 CAM  CAN  HAK HAKA
CONECT      NAL    2 CAC  CAD
CONECT      CAM    3 CAE  CAF  CAK
CONECT      CAN    3 CAG  CAH  CAK
CONECT      CAO    3 CAI  CAJ  NAP
CONECT      NAP    3 OAA  OAB  CAO
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    3QU             26
HETNAM     3QU 4-(4-nitrobenzyl)pyridine
FORMUL      3QU    C12 H10 N2 O2

RESIDUE   3QV     19
CONECT      C1     3 O1   C2   C10
CONECT      N1     1 C7
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C8
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C8   C9
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     2 N1   C6
CONECT      C8     3 O2   O3   C6
CONECT      C9     3 O3   C4   C10
CONECT      C10    3 C1   C9   H10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
END   
HET    3QV             19
HETNAM     3QV 7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
FORMUL      3QV    C10 H5 N1 O3

RESIDUE   3QZ     54
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      OAD    1 CAP
CONECT      OAE    1 CAQ
CONECT      OAF    2 CAX HOAF
CONECT      CAG    3 CAQ  CAR  HAG
CONECT      CAH    4 CAJ  CAR  HAH HAHA
CONECT      CAI    4 CAM  CAQ  HAI HAIA
CONECT      CAJ    4 CAH  CAS  HAJ HAJA
CONECT      CAK    4 CAN  CAT  HAK HAKA
CONECT      CAL    4 CAO  CAU  HAL HALA
CONECT      CAM    4 CAI  CAV  HAM HAMA
CONECT      CAN    4 CAK  CAW  HAN HANA
CONECT      CAO    4 CAL  CAX  HAO HAOA
CONECT      CAP    3 CAA  OAD  CAX
CONECT      CAQ    3 OAE  CAG  CAI
CONECT      CAR    3 CAG  CAH  CAV
CONECT      CAS    4 CAJ  CAT  CAU  HAS
CONECT      CAT    4 CAK  CAS  CAV  HAT
CONECT      CAU    4 CAL  CAS  CAW  HAU
CONECT      CAV    4 CAB  CAM  CAR  CAT
CONECT      CAW    4 CAC  CAN  CAU  CAX
CONECT      CAX    4 OAF  CAO  CAP  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    3QZ             54
HETNAM     3QZ (9beta)-17-hydroxypregn-4-ene-3,20-dione
FORMUL      3QZ    C21 H30 O3

RESIDUE   3R5     31
CONECT      C1     3 C2   O18  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O8
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C3   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    3R5             31
HETNAM     3R5 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
FORMUL      3R5    C14 H13 N1 O3

RESIDUE   3RA     36
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF  CAH HNAG
CONECT      CAH    3 NAG  NAI  NAL
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  CAN
CONECT      CAK    3 CAJ  NAL  OAM
CONECT      NAL    2 CAH  CAK
CONECT      OAM    1 CAK
CONECT      CAN    4 CAJ  CAO  HAN HANA
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OAU
CONECT      CAR    3 CAQ  CAS  OAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAO  CAS  HAT
CONECT      OAU    2 CAQ  CAV
CONECT      CAV    4 OAU  OAW  HAV HAVA
CONECT      OAW    2 CAR  CAV
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    3RA             36
HETNAM     3RA 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imida
HETNAM   2 3RA zol-4-one
FORMUL      3RA    C17 H13 N3 O3

RESIDUE   3RC     34
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C6
CONECT      C4     3 C1   C5   H3
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N3   C5   N7
CONECT      N7     3 C6   C8   H4
CONECT      C8     3 N7   C9   H5
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  N12
CONECT      N12    2 N11  N13
CONECT      N13    3 N12  C14  C15
CONECT      C14    3 C10  N13  H6
CONECT      C15    4 N13  C16  H7   H8
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C16  C20  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C21
END   
HET    3RC             34
HETNAM     3RC 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyr
HETNAM   2 3RC idine
FORMUL      3RC    C16 H13 N5

RESIDUE   3RD     41
CONECT      N1     2 N3   C9
CONECT      C1     3 C2   C5   O2
CONECT      C2     3 C1   N2   C7
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   O1   H1
CONECT      O1     1 C6
CONECT      O2     2 C1   H2
CONECT      C7     4 C2   H3   H4   H5
CONECT      C8     4 C4   O3   H6   H7
CONECT      O3     2 C8   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   H8
CONECT      O6     2 P1   H9
CONECT      N3     2 N1   C3
CONECT      H1     1 C6
CONECT      H2     1 O2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 O5
CONECT      H9     1 O6
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C9   C13  H13
CONECT      C15    3 C12  O7   O8
CONECT      O7     2 C15  H14
CONECT      O8     1 C15
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 O7
END   
HET    3RD             41
HETSYN     3RD FOBISIN101
HETNAM     3RD 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me
HETNAM   2 3RD thyl]pyridin-2-yl}diazenyl]benzoic acid
FORMUL      3RD    C15 H14 N3 O8 P1

RESIDUE   3RE     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C12
CONECT      N7     3 C4   C8   C14
CONECT      C8     3 N7   C9   O13
CONECT      C9     3 C8   C10  C21
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C2  HN11 HN1A
CONECT      C12    4 C6   H12 H12A H12B
CONECT      O13    1 C8
CONECT      C14    4 N7   C15  C19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  O20  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  H19 H19A
CONECT      O20    2 C17  C26
CONECT      C21    3 C9   C22  N25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  N25 HN24
CONECT      N25    2 C21  N24
CONECT      C26    4 O20  H26 H26A H26B
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HN24    1 N24
END   
HET    3RE             48
HETNAM     3RE 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-py
HETNAM   2 3RE razol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      3RE    C18 H22 N6 O2

RESIDUE   3RG     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAM  HN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      OAB    2 CAL HOAB
CONECT      OAD    1 CAL
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAM  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAL    3 OAB  OAD  CAN
CONECT      CAM    3 N    CAG  CAN
CONECT      CAN    3 CAH  CAL  CAM
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HOXT    1 OXT
END   
HET    3RG             23
HETNAM     3RG 2-[(carboxymethyl)amino]benzoic acid
FORMUL      3RG    C9 H9 N1 O4

RESIDUE   3RH     36
CONECT      C1     3 C2   N3   C12
CONECT      C2     3 C1   C7   C8
CONECT      N3     2 C1   C4
CONECT      C4     3 N3   N5   N6
CONECT      N5     3 C4   HN5 HN5A
CONECT      N6     2 C4   C7
CONECT      C7     3 C2   N6   H7
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C9   C13  C17
CONECT      C11    3 C9   C12  C18
CONECT      C12    3 C1   C11  C21
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C10  C16  H17
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C12  C20  H21
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    3RH             36
HETNAM     3RH (6S)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
FORMUL      3RH    C18 H15 N3

RESIDUE   3RI     31
CONECT      OAA    2 CAF HOAA
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    2 CAK HOAC
CONECT      OAD    2 CAL HOAD
CONECT      OAE    2 CAM HOAE
CONECT      CAF    4 OAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  NAN  HAG HAGA
CONECT      CAH    4 CAJ  NAN  HAH HAHA
CONECT      CAI    4 CAK  NAN  HAI HAIA
CONECT      CAJ    4 OAB  CAH  CAL  HAJ
CONECT      CAK    4 OAC  CAI  CAM  HAK
CONECT      CAL    4 OAD  CAJ  CAM  HAL
CONECT      CAM    4 OAE  CAK  CAL  HAM
CONECT      NAN    3 CAG  CAH  CAI
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    3RI             31
HETNAM     3RI (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
FORMUL      3RI    C8 H17 N1 O5

RESIDUE   3RK     24
CONECT      OAA    2 CAH HOAA
CONECT      OAB    2 CAI HOAB
CONECT      OAC    2 CAJ HOAC
CONECT      OAD    2 CAK HOAD
CONECT      CAE    4 NAG  CAH  HAE HAEA
CONECT      CAF    4 NAG  CAI  HAF HAFA
CONECT      NAG    3 CAE  CAF HNAG
CONECT      CAH    4 OAA  CAE  CAJ  HAH
CONECT      CAI    4 OAB  CAF  CAK  HAI
CONECT      CAJ    4 OAC  CAH  CAK  HAJ
CONECT      CAK    4 OAD  CAI  CAJ  HAK
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    3RK             24
HETNAM     3RK (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
FORMUL      3RK    C6 H13 N1 O4

RESIDUE   3RM     41
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C8   C9   C12
CONECT      O1     2 C6   C7
CONECT      BR1    1 C3
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C10  C11  C13
CONECT      C3     3 BR1  C2   C4
CONECT      N3     2 N4   C13
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 N3   C14
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C13  C14  HN5
CONECT      C6     3 C1   O1   C5
CONECT      N6     3 C14  HN6 HN6A
CONECT      C7     4 O1   C8   H7   H7A
CONECT      C8     4 N1   C7   H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 N1   C11  H12 H12A
CONECT      C13    3 N2   N3   N5
CONECT      C14    3 N4   N5   N6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    3RM             41
HETNAM     3RM 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-
HETNAM   2 3RM triazol-3-amine
FORMUL      3RM    C14 H19 Br1 N6 O1

RESIDUE   3RN     16
CONECT      C1     3 O1   C2   C5
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      O2     2 C6   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H4   H7
CONECT      C5     4 C1   C4   H5   H8
CONECT      C6     4 C2   O2   H6   H6A
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C4
CONECT      H8     1 C5
END   
HET    3RN             16
HETNAM     3RN 2-(hydroxymethyl)cyclopent-2-en-1-one
FORMUL      3RN    C6 H8 O2

RESIDUE   3RO     31
CONECT      OAA    2 CAN  H1
CONECT      CAN    3 OAA  OAD  CAQ
CONECT      OAD    1 CAN
CONECT      CAQ    3 CAN  NAL  CAR
CONECT      NAL    3 CAQ  CAS  H12
CONECT      CAS    3 NAL  OAB  NAM
CONECT      OAB    1 CAS
CONECT      NAM    3 CAS  CAT  H2
CONECT      CAT    3 NAM  OAC  CAR
CONECT      OAC    1 CAT
CONECT      CAR    3 CAQ  CAT  CAK
CONECT      CAK    4 CAR  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAP  H6   H7
CONECT      CAP    3 CAJ  CAI  CAH
CONECT      CAI    3 CAP  CAO  H8
CONECT      CAO    3 CAI  CL1  CAG
CONECT      CL1    1 CAO
CONECT      CAG    3 CAO  CAF  H9
CONECT      CAF    3 CAG  CAH  H10
CONECT      CAH    3 CAP  CAF  H11
CONECT      H1     1 OAA
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 NAL
END   
HET    3RO             31
HETNAM     3RO 5-[2-(3-chlorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr
HETNAM   2 3RO opyrimidine-4-carboxylic acid
FORMUL      3RO    C13 H11 Cl1 N2 O4

RESIDUE   3RP     29
CONECT      N1     2 C4   C1
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 N1   C5   C3
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 C7   C11  C2
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  C9   O1
CONECT      C11    3 C6   C10  H11
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 C8   C10  CL2
CONECT      C2     3 C6   C3   N2
CONECT      C1     3 N1   N3   N2
CONECT      C12    4 O1   H12 H12A H12B
CONECT      N2     2 C2   C1
CONECT      O1     2 C10  C12
CONECT      CL1    1 C7
CONECT      CL2    1 C9
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    3RP             29
HETNAM     3RP 4-(2,4-dichloro-5-methoxyphenyl)-6-methylpyrimidin-2-am
HETNAM   2 3RP ine
FORMUL      3RP    C12 H11 Cl2 N3 O1

RESIDUE   3RQ     32
CONECT      N1     2 C11  C9
CONECT      N3     3 C14  C11  HN3
CONECT      C4     3 C5   C3   CL2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL1
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      C8     3 C12  C3   N2
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C13    3 C15  C14  C12
CONECT      C15    2 C13  N4
CONECT      C2     3 C3   C1   H2
CONECT      C14    3 N3   C13  H14
CONECT      C12    3 C8   C13  C11
CONECT      C3     3 C4   C8   C2
CONECT      C1     3 C6   C2   O1
CONECT      C11    3 N1   N3   C12
CONECT      C9     3 N1   C10  N2
CONECT      N4     1 C15
CONECT      N2     2 C8   C9
CONECT      O1     2 C7   C1
CONECT      CL2    1 C4
CONECT      CL1    1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      HN3    1 N3
END   
HET    3RQ             32
HETNAM     3RQ 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,
HETNAM   2 3RQ 3-d]pyrimidine-5-carbonitrile
FORMUL      3RQ    C15 H10 Cl2 N4 O1

RESIDUE   3RR     35
CONECT      N1     2 C3   C1
CONECT      N3     3 C6   C3   HN3
CONECT      C4     3 C5   C2   C3
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 N3   C5   C16
CONECT      C7     4 C1   H7   H7A  H7B
CONECT      C8     3 C13  C9   C2
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    2 C5   N4
CONECT      C12    3 C13  C11  O1
CONECT      C9     3 C8   C10  CL2
CONECT      C11    3 C10  C12  CL1
CONECT      C2     3 C4   C8   N2
CONECT      C3     3 N1   N3   C4
CONECT      C1     3 N1   C7   N2
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C14    4 O1   H14 H14A H14B
CONECT      N4     1 C15
CONECT      N2     2 C2   C1
CONECT      O1     2 C12  C14
CONECT      CL2    1 C9
CONECT      CL1    1 C11
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN3    1 N3
END   
HET    3RR             35
HETNAM     3RR 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrol
HETNAM   2 3RR o[2,3-d]pyrimidine-5-carbonitrile
FORMUL      3RR    C16 H12 Cl2 N4 O1

RESIDUE   3RS     65
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C27    4 C26  C31  C32  O28
CONECT      C31    4 C27  H31 H31A H31B
CONECT      C32    4 C27  H32 H32A H32B
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C25  H30 H30A
CONECT      C25    4 C26  C30  N15  H25
CONECT      N15    3 C25  C14 HN15
CONECT      C14    3 N15  O16  C13
CONECT      O16    1 C14
CONECT      C13    4 C14  C17  C12  H13
CONECT      C17    4 C13  H17 H17A H17B
CONECT      C12    4 C13  C9   H12 H12A
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   N7   N11
CONECT      N7     2 C8   C4
CONECT      N11    3 C8  HN11 HN1A
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 N7   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C18
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C24
CONECT      C24    4 C23  H24 H24A H24B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H25    1 C25
CONECT     HN15    1 N15
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    3RS             65
HETNAM     3RS (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R
HETNAM   2 3RS )-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropana
HETNAM   3 3RS mide
FORMUL      3RS    C27 H33 N3 O2

RESIDUE   3RU     48
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C3   N7
CONECT      C8     3 C9   N7   N11
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C17    4 C18  N15  H17 H17A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C23    4 C22  C18  H23 H23A
CONECT      C18    4 C17  C19  C23  H18
CONECT      N15    3 C17  C14 HN15
CONECT      C14    3 C13  N15  O16
CONECT      O16    1 C14
CONECT      C12    4 C13  C9   H12 H12A
CONECT      C9     3 C8   C10  C12
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C6   C2   H3
CONECT      N7     2 C6   C8
CONECT      N11    3 C8  HN11 HN1A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H18    1 C18
CONECT     HN15    1 N15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    3RU             48
HETNAM     3RU 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamid
HETNAM   2 3RU e
FORMUL      3RU    C19 H25 N3 O1

RESIDUE   3RW     52
CONECT      C1     3 N2   N3   H1
CONECT      N1     3 C13  C20  HN1
CONECT      O1     1 C9
CONECT      C2     3 N2   C5   N5
CONECT      N2     2 C1   C2
CONECT      C3     3 C4   N4   H3
CONECT      N3     2 C1   C6
CONECT      C4     3 C3   C5   C9
CONECT      N4     3 C3   C6   C7
CONECT      C5     3 C2   C4   C6
CONECT      N5     3 C2   HN5 HN5A
CONECT      C6     3 N3   N4   C5
CONECT      N6     2 C11  C12
CONECT      C7     4 N4   C8   C14  H7
CONECT      N7     2 C10  C13
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N8     2 C17  C21
CONECT      C9     3 O1   C4   C10
CONECT      C10    3 N7   C9   C11
CONECT      C11    3 N6   C10  H11
CONECT      C12    3 N6   C13  H12
CONECT      C13    3 N1   N7   C12
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C15    3 C16  C17  C18
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 N8   C15  H17
CONECT      C18    4 C15  C20  H18 H18A
CONECT      C19    3 C16  C21  H19
CONECT      C20    4 N1   C18  H20 H20A
CONECT      C21    3 N8   C19  H21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
END   
HET    3RW             52
HETNAM     3RW [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y
HETNAM   2 3RW l](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methano
HETNAM   3 3RW ne
FORMUL      3RW    C21 H22 N8 O1

RESIDUE   3RX     62
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      CAC    4 CAS  HAC HACA HACB
CONECT      CAD    3 CAF  CAR  HAD
CONECT      CAE    3 CAG  CAS  HAE
CONECT      CAF    4 CAD  CAJ  HAF HAFA
CONECT      CAG    4 CAE  NAP  HAG HAGA
CONECT      CAH    4 CAI  NAP  HAH HAHA
CONECT      CAI    4 CAH  NAQ  HAI HAIA
CONECT      CAJ    4 CAF  CAS  HAJ HAJA
CONECT      CAK    4 CAT  CAU  HAK HAKA
CONECT      CAL    4 CAT  CAV  HAL HALA
CONECT      CAM    4 CAU  CAV  HAM HAMA
CONECT      CAN    4 CAT  CAW  HAN HANA
CONECT      CAO    4 CAU  CAW  HAO HAOA
CONECT      NAP    3 CAG  CAH HNAP
CONECT      NAQ    3 CAI  CAX HNAQ
CONECT      CAR    3 CAA  CAB  CAD
CONECT      CAS    3 CAC  CAE  CAJ
CONECT      CAT    4 CAK  CAL  CAN  HAT
CONECT      CAU    4 CAK  CAM  CAO  HAU
CONECT      CAV    4 CAL  CAM  CAX  HAV
CONECT      CAW    4 CAN  CAO  CAX  HAW
CONECT      CAX    4 NAQ  CAV  CAW  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    3RX             62
HETNAM     3RX N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7
HETNAM   2 3RX R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
FORMUL      3RX    C22 H38 N2

RESIDUE   3RZ     32
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      N2     2 C3   C9
CONECT      C3     3 N2   N4   C5
CONECT      N4     3 C3   HN4 HN4A
CONECT      C5     3 C3   C6   C12
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C11  C13
CONECT      N8     2 C6   C9
CONECT      C9     3 C1   N2   N8
CONECT      C10    3 C11  C12  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    3 C5   C10  H12
CONECT      C13    3 C7   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  N20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  N20 HN19
CONECT      N20    2 C16  N19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
END   
HET    3RZ             32
HETNAM     3RZ 4-amino-2-methyl-N-(1H-pyrazol-3-yl)quinazoline-8-carbo
HETNAM   2 3RZ xamide
FORMUL      3RZ    C13 H12 N6 O1

RESIDUE   3S1     32
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C3     3 C4   C2   H3
CONECT      C16    3 C8   C15  H16
CONECT      C8     3 C9   C16  C7
CONECT      C7     3 C6   C8   C2
CONECT      C11    3 C10  C15  C12
CONECT      C15    3 C16  C11  C14
CONECT      C2     3 C3   C7   C1
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N1   H13
CONECT      C12    3 C11  N1   O2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      N1     3 C13  C12 H141
CONECT      O2     1 C12
CONECT      O1     2 C1   HO1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT     H141    1 N1
END   
HET    3S1             32
HETNAM     3S1 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one
FORMUL      3S1    C16 H13 N1 O2

RESIDUE   3S2     43
CONECT      C4     4 C5   C6   H4   H4A
CONECT      C5     4 C4   C7   H5   H5A
CONECT      C6     4 C4   N12  H6   H6A
CONECT      C7     4 C5   N13  H7   H7A
CONECT      C8     3 C10  O17  H8
CONECT      C10    4 C8   C9   N15  H10
CONECT      N12    3 C6   C1  HN12
CONECT      C1     4 N12  H1   H1A  H1B
CONECT      C2     4 C3   C9   H2   H2A
CONECT      C3     4 C2   N15  H3   H3A
CONECT      C9     4 C10  C2   N14  H9
CONECT      C11    3 N13  N15  O18
CONECT      N13    3 C7   C11 HN13
CONECT      N14    3 C9   S21 HN14
CONECT      N15    3 C10  C3   C11
CONECT      O16    1 S21
CONECT      O17    1 C8
CONECT      O18    1 C11
CONECT      O19    2 S21 HO19
CONECT      O20    1 S21
CONECT      S21    4 N14  O16  O19  O20
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT     HN13    1 N13
CONECT     HN14    1 N14
CONECT     HO19    1 O19
END   
HET    3S2             43
HETNAM     3S2 [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}py
HETNAM   2 3S2 rrolidin-3-yl]sulfamic acid
FORMUL      3S2    C11 H22 N4 O5 S1

RESIDUE   3SA     66
CONECT      C1X    4 C2X  O1X  O5X  H1X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      C3X    4 C2X  C4X  O3X  H3X
CONECT      C4X    4 C3X  C5X  O4X  H4X
CONECT      C5X    4 C4X  C6X  O5X  H5X
CONECT      C6X    4 C5X  O6X H6X1 H6X2
CONECT      O1X    2 C1X  H6
CONECT      O2X    2 C2X  H5
CONECT      O3X    2 C3X  H4
CONECT      O4X    2 C4X  C1Y
CONECT      O5X    2 C1X  C5X
CONECT      O6X    2 C6X  H6X
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      C2Y    4 C1Y  C3Y  O2Y  H2Y
CONECT      C3Y    4 C2Y  C4Y  O3Y  H3Y
CONECT      C4Y    4 C3Y  C5Y  N4Y  H1
CONECT      C5Y    4 C4Y  C6Y  O5Y  H5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      O2Y    2 C2Y  H3
CONECT      O3Y    2 C3Y  H2
CONECT      N4Y    3 C4Y  C1Z  H4Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C1Z    4 N4Y  C2Z  C6Z  H1Z
CONECT      C2Z    4 C1Z  O2Z  C3Z  H2Z
CONECT      O2Z    2 C2Z  H7
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z  H8
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z  H9
CONECT      C5Z    3 C4Z  C6Z  C7Z
CONECT      C6Z    3 C1Z  C5Z  H6Z
CONECT      C7Z    4 C5Z  O7Z H7Z1 H7Z2
CONECT      O7Z    2 C7Z  H7Z
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT      H6     1 O1X
CONECT      H5     1 O2X
CONECT      H4     1 O3X
CONECT      H6X    1 O6X
CONECT      H1Y    1 C1Y
CONECT      H2Y    1 C2Y
CONECT      H3Y    1 C3Y
CONECT      H1     1 C4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H3     1 O2Y
CONECT      H2     1 O3Y
CONECT      H4Y    1 N4Y
CONECT      H1Z    1 C1Z
CONECT      H2Z    1 C2Z
CONECT      H7     1 O2Z
CONECT      H3Z    1 C3Z
CONECT      H8     1 O3Z
CONECT      H4Z    1 C4Z
CONECT      H9     1 O4Z
CONECT      H6Z    1 C6Z
CONECT     H7Z1    1 C7Z
CONECT     H7Z2    1 C7Z
CONECT      H7Z    1 O7Z
END   
HET    3SA             66
HETSYN     3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)
HETSYN   2 3SA CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-AL
HETSYN   3 3SA PHA-D-ERYTHRO-HEXOPYRANOSE
HETNAM     3SA ACARBOSE DERIVED TRISACCHARIDE
FORMUL      3SA    C19 H33 N1 O13

RESIDUE   3SB     39
CONECT      C1     3 C2   C6   C10
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     3 C3   N3   HN2
CONECT      O2     2 C14  HO2
CONECT      C3     3 O1   C2   N2
CONECT      N3     2 N2   C4
CONECT      O3     2 C16  HO3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C11  C16
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C5   C12  C13
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 O2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O3   C5   C15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    3SB             39
HETNAM     3SB (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)met
HETNAM   2 3SB hylidene]-2-phenylethanehydrazide
FORMUL      3SB    C16 H17 N3 O3

RESIDUE   3SC     40
CONECT      C01    3 C02  C05  S24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20 CL27
CONECT      C20    3 C19  C21 CL28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT      S24    2 C01  C25
CONECT      C25    2 S24  N26
CONECT      N26    1 C25
CONECT     CL27    1 C19
CONECT     CL28    1 C20
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    3SC             40
HETNAM     3SC 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocya
HETNAM   2 3SC natopyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      3SC    C19 H12 Cl2 N6 S1

RESIDUE   3SD     83
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C5   N2
CONECT      N2     2 O1   C3
CONECT      C3     3 C4   N2   C41
CONECT      C41    3 C3   O42  N7
CONECT      O42    1 C41
CONECT      C8     4 C10  N7   C9   H8
CONECT      C10    3 C8   O11  N13
CONECT      N7     3 C41  C8   HN7
CONECT      C9     4 C8   C33  H9   H9A
CONECT      C33    3 C9   O35  N34
CONECT      O35    1 C33
CONECT      N34    3 C33  C36 HN34
CONECT      C36    4 N34  C37  H36 H36A
CONECT      C37    4 C36  C40  C38  C39
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      O11    1 C10
CONECT      N13    3 C10  C12 HN13
CONECT      C12    4 N13  C15  C14  H12
CONECT      C15    3 C12  O19  N16
CONECT      O19    1 C15
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    3 C17  C28  C32
CONECT      C28    3 C18  C29  H28
CONECT      C32    3 C18  C31  H32
CONECT      C29    3 C28  C30  H29
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT      C20    4 C21  N16  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C27  C25
CONECT      C26    3 C21  C25  H26
CONECT      N16    3 C15  C20 HN16
CONECT      C23    3 C22  C24  H23
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C24  C26  H25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN34    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT     HN13    1 N13
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     HN16    1 N16
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H25    1 C25
END   
HET    3SD             83
HETNAM     3SD N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl
HETNAM   2 3SD )amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-o
HETNAM   3 3SD xazol-3-yl)carbonyl]-L-aspartamide
FORMUL      3SD    C32 H41 N5 O5

RESIDUE   3SE     39
CONECT      O      1 C3
CONECT      C3     3 O    C2   N
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C    H1   H1A
CONECT      C      4 C1   F2   F1   F
CONECT      F2     1 C
CONECT      F1     1 C
CONECT      F      1 C
CONECT      N      3 C3   C8   C4
CONECT      C8     4 N    C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   C9   H6
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N    C5   H4   H4A
CONECT      C9     3 C6   N2   O1
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N1   C11
CONECT      N1     2 C10  O1
CONECT      O1     2 C9   N1
CONECT      C11    3 C10  S    N3
CONECT      S      2 C11  C13
CONECT      C13    3 S    C12  H13
CONECT      C12    3 C13  N3   H12
CONECT      N3     2 C11  C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    3SE             39
HETNAM     3SE 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia
HETNAM   2 3SE zol-5-yl]piperidin-1-yl}butan-1-one
FORMUL      3SE    C14 H15 F3 N4 O2 S1

RESIDUE   3SF     42
CONECT      C      4 F    C1   F1   F2
CONECT      F      1 C
CONECT      N      3 C4   C5   C9
CONECT      O      1 C4
CONECT      S      2 C12  C14
CONECT      C1     4 C    C2   H1   H1A
CONECT      F1     1 C
CONECT      N1     2 O1   C11
CONECT      O1     2 N1   C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C
CONECT      N2     2 C10  C11
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C12  C13
CONECT      C4     3 N    O    C3
CONECT      C5     4 N    C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N    C8   H9   H9A
CONECT      C10    3 O1   N2   C7
CONECT      C11    3 N1   N2   C12
CONECT      C12    3 S    N3   C11
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 S    C13  H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    3SF             42
HETNAM     3SF 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadia
HETNAM   2 3SF zol-5-yl]piperidin-1-yl}pentan-1-one
FORMUL      3SF    C15 H17 F3 N4 O2 S1

RESIDUE   3SL     16
CONECT      O11    2 C1   H11
CONECT      C1     3 O11  O12  C2
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   S    H31  H32
CONECT      S      4 C3   O3S  O1S  O2S
CONECT      O3S    1 S
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      H11    1 O11
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2S    1 O2S
END   
HET    3SL             16
HETSYN     3SL (R)-2-HYDROXY-3-SULFOPROPANOIC ACID
HETNAM     3SL (2R)-3-SULFOLACTIC ACID
FORMUL      3SL    C3 H6 O6 S1

RESIDUE   3SP     65
CONECT      C18    3 O19  C20  N17
CONECT      O19    1 C18
CONECT      C20    4 C18  C24  N21  H20
CONECT      C24    4 C20  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N21    3 C20  C22 HN21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O31  O32
CONECT      O31    2 C23 HO31
CONECT      O32    1 C23
CONECT      N17    3 C18  C13  C16
CONECT      C13    4 N17  C11  C14  H13
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N17  C15 H161 H162
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S5   C9
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   N7   N8
CONECT      N7     2 C6   HN7
CONECT      N8     3 C6  HN81 HN82
CONECT      C9     4 C4   N10  H91  H92
CONECT      N10    3 C11  C9  HN10
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HN21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO31    1 O31
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
END   
HET    3SP             65
HETNAM     3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)-AMIN
HETNAM   2 3SP O(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE
FORMUL      3SP    C22 H33 N5 O4 S1

RESIDUE   3SS     13
CONECT      C1     4 C2   C4   H1   H2
CONECT      C2     4 C1   S7   H3   H4
CONECT      C4     3 C1   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   H5
CONECT      S7     2 C2   S1
CONECT      S1     2 S7   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 O6
CONECT      H6     1 S1
END   
HET    3SS             13
HETNAM     3SS 3-disulfanylpropanoic acid
FORMUL      3SS    C3 H6 O2 S2

RESIDUE   3SZ     53
CONECT      NAA    3 CAV HNAA HNAB
CONECT      OAB    1 SBC
CONECT      OAC    1 SBC
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAV  HAG
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAI    3 CAJ  CAX  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAK    3 CAV  CAW  HAK
CONECT      CAL    3 CAX  CAZ  HAL
CONECT      CAM    4 CAP  CAQ  HAM HAMA
CONECT      CAN    4 CAO  OAT  HAN HANA
CONECT      CAO    4 CAN  OAU  HAO HAOA
CONECT      CAP    4 CAM  NBA  HAP HAPA
CONECT      CAQ    4 CAM  NBB  HAQ HAQA
CONECT      CAR    4 CAS  NBA  HAR HARA
CONECT      CAS    4 CAR  NBB  HAS HASA
CONECT      OAT    2 CAN  CAY
CONECT      OAU    2 CAO  CAZ
CONECT      CAV    3 NAA  CAG  CAK
CONECT      CAW    3 CAH  CAK  SBC
CONECT      CAX    3 CAI  CAL  SBD
CONECT      CAY    3 CAJ  OAT  CAZ
CONECT      CAZ    3 CAL  OAU  CAY
CONECT      NBA    3 CAP  CAR  SBC
CONECT      NBB    3 CAQ  CAS  SBD
CONECT      SBC    4 OAB  OAC  CAW  NBA
CONECT      SBD    4 OAD  OAE  CAX  NBB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    3SZ             53
HETNAM     3SZ 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-di
HETNAM   2 3SZ azepan-1-yl]sulfonyl}aniline
FORMUL      3SZ    C19 H23 N3 O6 S2

RESIDUE   3T0     41
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT     BRAE    1 CAR
CONECT      CAF    3 CAT  CAX  HAF
CONECT      CAG    3 CAJ  CAQ  HAG
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAJ    3 CAG  CAS  HAJ
CONECT      CAK    3 CAH  CAS  HAK
CONECT      CAL    3 CAI  CAU  HAL
CONECT      CAM    3 CAR  CAT  HAM
CONECT      CAN    4 CAS  NAY  HAN HANA
CONECT      OAO    2 CAA  CAU
CONECT      SAP    2 CAV  CAX
CONECT      CAQ    3 CAB  CAG  CAH
CONECT      CAR    3BRAE  CAI  CAM
CONECT      CAS    3 CAJ  CAK  CAN
CONECT      CAT    3 CAF  CAM  CAU
CONECT      CAU    3 CAL  OAO  CAT
CONECT      CAV    3 OAC  SAP  NAY
CONECT      CAW    3 OAD  CAX  NAY
CONECT      CAX    3 CAF  SAP  CAW
CONECT      NAY    3 CAN  CAV  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
END   
HET    3T0             41
HETNAM     3T0 (5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl
HETNAM   2 3T0 )-1,3-thiazolidine-2,4-dione
FORMUL      3T0    C19 H16 Br1 N1 O3 S1

RESIDUE   3T1     55
CONECT      C1     3 O1   C2   C28
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C12  H3
CONECT      C4     4 C3   C25  H4   H4A
CONECT      N5     3 C25  C26  H61
CONECT      C6     3 C7   C26  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C27  H9
CONECT      N10    3 C11  C27 HN10
CONECT      C11    4 N10  C18  C28  H11
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C21    3 C20  O21  C22
CONECT      O21    2 C21 HO21
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 O22  H24 H24A H24B
CONECT      C25    3 C4   N5   C28
CONECT      C26    3 N5   C6   C27
CONECT      C27    3 C9   N10  C26
CONECT      C28    3 C1   C11  C25
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H61    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    3T1             55
HETNAM     3T1 (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phen
HETNAM   2 3T1 yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin
HETNAM   3 3T1 -1-one
FORMUL      3T1    C26 H23 Cl1 N2 O3

RESIDUE   3T4     39
CONECT      C1     3 N2   C5   C25
CONECT      CL1    1 C13
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C5   C7   C23
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O22
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 CL1  C12  C15
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 H121
CONECT      O22    1 C9
CONECT      C23    3 C6   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C1   C24  C26
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H121    1 O21
END   
HET    3T4             39
HETNAM     3T4 {5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}a
HETNAM   2 3T4 cetic acid
FORMUL      3T4    C17 H12 Cl1 N3 O6

RESIDUE   3T5     62
CONECT      F      1 C5
CONECT      P      4 O5   O6   O7   O8
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C4   HO1
CONECT      C2     4 C1   C3   C17  C21
CONECT      O2     1 C11
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C21  HO3
CONECT      C4     4 O1   C3   C5   H4
CONECT      O4     1 C22
CONECT      C5     4 F    C4   C7   C16
CONECT      O5     2 P    C23
CONECT      O6     1 P
CONECT      C7     4 C5   C8   C9   C13
CONECT      O7     2 P    HO7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O8     2 P    HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C7   C12  C14
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C5   C15  C17  H16
CONECT      C17    4 C2   C16  C18  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 C2   O3   C19  C22
CONECT      C22    3 O4   C21  C23
CONECT      C23    4 O5   C22  H23 H23A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
xxCONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    3T5             62
HETSYN     3T5 Dexamethasone 21-phosphate
HETNAM     3T5 (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,
HETNAM   2 3T5 20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate
FORMUL      3T5    C22 H30 F1 O8 P1

RESIDUE   3T8     67
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C8   C14  S16
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C19
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    3 N21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27 CL29
CONECT     CL29    1 C28
CONECT      C30    3 C26  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  C37
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34  C36  C38
CONECT      C36    4 N35  C37  H36 H36A
CONECT      C37    4 N32  C36  H37 H37A
CONECT      C38    4 N35  H38 H38A H38B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    3T8             67
HETNAM     3T8 N~2~-{2-chloro-4-[(4-methylpiperazin-1-yl)carbonyl]phen
HETNAM   2 3T8 yl}-N~2~,N~8~-dimethyl-4,5-dihydrothieno[3,2-d][1]benzo
HETNAM   3 3T8 xepine-2,8-dicarboxamide
FORMUL      3T8    C28 H29 Cl1 N4 O4 S1

RESIDUE   3T9     39
CONECT      N1     3 C4   N5   HN1
CONECT      C2     3 C3   C4   C8
CONECT      C3     3 C2   N5   N6
CONECT      C4     3 N1   C2   C13
CONECT      N5     2 N1   C3
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C9   C14
CONECT      C8     3 C2   C14  H8
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O17
CONECT      C12    3 C11  C16  O18
CONECT      C13    3 C4   C19  C20
CONECT      C14    3 C7   C8   H14
CONECT      C15    3 C9   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      O17    2 C11  C21
CONECT      O18    2 C12 HO18
CONECT      C19    3 C13  C23  H19
CONECT      C20    3 C13  C22  H20
CONECT      C21    4 O17  H21 H21A H21B
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
END   
HET    3T9             39
HETNAM     3T9 2-methoxy-4-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-6-yl)ph
HETNAM   2 3T9 enol
FORMUL      3T9    C19 H15 N3 O2

RESIDUE   3TA     56
CONECT      C1     3 C2   C6   C11
CONECT      CL1    1 C13
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N18
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   C8
CONECT      C7     3 C8   N9   C14
CONECT      C8     3 C6   C7   C15
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   C11  S16
CONECT      C11    4 C1   C10  H11 H11A
CONECT      C12    3 C13  C15  H12
CONECT      C13    3 CL1  C12  C14
CONECT      C14    3 C7   C13  H14
CONECT      C15    3 C8   C12  H15
CONECT      S16    1 C10
CONECT      N18    3 C4   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 C19  N23  C31
CONECT      C25    4 C21  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C30    4 N28  H30 H30A H30B
CONECT      C31    4 C24  H31 H31A H31B
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    3TA             56
HETSYN     3TA MLN0905
HETNAM     3TA 9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridi
HETNAM   2 3TA n-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazep
HETNAM   3 3TA ine-6-thione
FORMUL      3TA    C23 H25 Cl1 N6 S1

RESIDUE   3TB     77
CONECT      N      3 C23  HN   HNA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N0     3 C20  C22  HN0
CONECT      O0     1 C22
CONECT      C1     3 C2   C20  H1
CONECT      N1     3 C7   C9   HN1
CONECT      C2     3 C1   C3   C6
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C7
CONECT      C3     4 C2   C4   C7   H3
CONECT      N3     3 C13  C14  HN3
CONECT      O3     1 C10
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C14  HN4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C14  HN5 HN5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      C7     3 N1   O2   C3
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 N2   O3   C9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N3   C12  H13 H13A
CONECT      C14    3 N3   N4   N5
CONECT      O1P    2 P   HO1P
CONECT      C20    4 N0   C1   C21  H20
CONECT      C21    4 C20  O4P  H21 H21A
CONECT      C22    3 N0   O0   C23
CONECT      C23    4 N    C22  C31  H23
CONECT      O2P    1 P
CONECT      C31    4 C23  C32  H31 H31A
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P    C21
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN0    1 N0
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
xxCONECT     HO1P    1 O1P
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
xxCONECT     HO3P    1 O3P
END   
HET    3TB             77
HETNAM     3TB N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1
HETNAM   2 3TB -oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphon
HETNAM   3 3TB ooxy)propan-2-yl]-L-phenylalaninamide
FORMUL      3TB    C24 H38 N7 O7 P1

RESIDUE   3TC     26
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N1   H7
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   C6   O2   H4
CONECT      C6     4 C4   S1   H61  H62
CONECT      O2     2 C4   C2
CONECT      C2     4 O2   S1   C8   H2
CONECT      S1     2 C6   C2
CONECT      C8     4 C2   O3   H81  H82
CONECT      O3     2 C8   HO3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
END   
HET    3TC             26
HETSYN     3TC (-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; LAMIVUDINE; EPIVIR
HETNAM     3TC 4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-Y
HETNAM   2 3TC L]PYRIMIDIN-2(1H)-ONE
FORMUL      3TC    C8 H11 N3 O3 S1

RESIDUE   3TD     37
CONECT      P      4 O5'  OP1  OP2  O9
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C10    4 N3   H10 H10A H10B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P    H14
CONECT      OP2    1 P
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 P    H15
xxCONECT      H14    1 OP1
xxCONECT      H15    1 O9
END   
HET    3TD             37
HETNAM     3TD (1S)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahyd
HETNAM   2 3TD ropyrimidin-5-yl)-5-O-phosphono-D-ribitol
FORMUL      3TD    C10 H15 N2 O9 P1

RESIDUE   3TF    133
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H7   H7A
CONECT      O7     2 C9   C10
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   C26
CONECT      C9     4 O7   C8   H9   H9A
CONECT      O9     1 C26
CONECT      C10    3 O7   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    3 O8   O9   C27
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    3TF            133
HETNAM     3TF (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)p
HETNAM   2 3TF ropan-2-yl (11Z)-octadec-11-enoate
FORMUL      3TF    C43 H80 O10

RESIDUE   3TG     40
CONECT      C      3 O    CA   CAO
CONECT      N      3 CA   CAM  CAN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAI  HAD
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      CAF    3 CAC  CAK  HAF
CONECT      CAG    3 CAC  CAL  HAG
CONECT      CAH    3 CAM  NAQ  HAH
CONECT      CAI    3 CAD  CAS  HAI
CONECT      CAJ    3 CAE  CAS  HAJ
CONECT      CAK    3 CAF  CAT  HAK
CONECT      CAL    3 CAG  CAT  HAL
CONECT      CAM    3 N    CAH  HAM
CONECT      CAN    3 N    NAQ  HAN
CONECT      CAO    4 C    CAU  HAO HAOA
CONECT      NAQ    2 CAH  CAN
CONECT      CAS    3 CAI  CAJ  CAU
CONECT      CAT    3 CAK  CAL  CAU
CONECT      CAU    4 CAO  CAS  CAT  HAU
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAU    1 CAU
END   
HET    3TG             40
HETNAM     3TG 1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one
FORMUL      3TG    C19 H18 N2 O1

RESIDUE   3TH     35
CONECT      CL     1 C2
CONECT      C2     3 CL   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C11
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 C4   N7   S10
CONECT      S10    2 C2   C9
CONECT      C11    3 C6   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C23  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  N22
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C14  N22  O24
CONECT      O24    1 C23
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN22    1 N22
END   
HET    3TH             35
HETNAM     3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]
HETNAM   2 3TH -6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE
FORMUL      3TH    C16 H12 Cl1 N3 O2 S1

RESIDUE   3TI     33
CONECT      N01    2 C02  C08
CONECT      C02    3 N01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  O19
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 N01  C09  H08
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  O20
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C05 HO19
CONECT      O20    2 C10 HO20
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO19    1 O19
CONECT     HO20    1 O20
END   
HET    3TI             33
HETNAM     3TI 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
FORMUL      3TI    C17 H13 N1 O2

RESIDUE   3TJ     26
CONECT      CAA    4 CAH  HAA HAAA  H10
CONECT      OAB    1 SAO
CONECT      OAC    1 SAO
CONECT      FAD    1 CAK
CONECT      CAE    3 CAF  CAK  HAE
CONECT      CAF    3 CAE  CAL  HAF
CONECT      CAG    3 CAK  CAM  HAG
CONECT      CAH    4 CAA  NAN  HAH  H11
CONECT      CAI    4 NAJ  NAN  HAI HAIA
CONECT      NAJ    3 CAI  SAO HNAJ
CONECT      CAK    3 FAD  CAE  CAG
CONECT      CAL    3 CAF  CAM  NAN
CONECT      CAM    3 CAG  CAL  SAO
CONECT      NAN    3 CAH  CAI  CAL
CONECT      SAO    4 OAB  OAC  NAJ  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAJ    1 NAJ
CONECT      H10    1 CAA
CONECT      H11    1 CAH
END   
HET    3TJ             26
HETNAM     3TJ 4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 
HETNAM   2 3TJ 1,1-dioxide
FORMUL      3TJ    C9 H11 F1 N2 O2 S1

RESIDUE   3TL    130
CONECT      C31    3 O8   O9   N4
CONECT      O8     1 C31
CONECT      O9     2 C31  CA
CONECT      CA     4 O9   C    HA1  HA2
CONECT      C      3 CA   C13  C17
CONECT      C13    3 C    C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    C16  H17
CONECT      N4     3 C31  C18  HN4
CONECT      C18    4 N4   C19  C20  H18
CONECT      C19    3 C18  O4   N2
CONECT      O4     1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      N2     3 C19  C10  HN2
CONECT      C10    4 N2   C11  C12  H10
CONECT      C11    3 C10  O2   N1
CONECT      O2     1 C11
CONECT      C12    4 C10  CG2  CG1  H12
CONECT      CG2    4 C12 HG21 HG22 HG23
CONECT      CG1    4 C12 HG11 HG12 HG13
CONECT      C2     4 O1   C1   C52  H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N1   C3   H1
CONECT      N1     3 C11  C1   HN1
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N51    3 C51  C61 HN51
CONECT      C51    4 N51  C52  C53  H51
CONECT      C52    4 C2   C51  O51  H52
CONECT      O51    2 C52 HO51
CONECT      C53    4 C51  C54 H531 H532
CONECT      C54    3 C53  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C59    3 C54  C58  H59
CONECT      C56    3 C55  C57  H56
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C56  C58  H57
CONECT      N52    3 C60  C69 HN52
CONECT      C60    4 N52  C61  C62  H60
CONECT      C61    3 N51  C60  O52
CONECT      O52    1 C61
CONECT      C62    4 C60  CG6  CG5  H62
CONECT      CG6    4 C62 HG61 HG62 HG63
CONECT      CG5    4 C62 HG51 HG52 HG53
CONECT      N54    3 C68  C81 HN54
CONECT      C68    4 N54  C69  C70  H68
CONECT      C69    3 N52  C68  O54
CONECT      O54    1 C69
CONECT      C70    4 C68 H701 H702 H703
CONECT      C81    3 N54  O58  O59
CONECT      O58    1 C81
CONECT      O59    2 C81  CA5
CONECT      CA5    4 O59  C50 HA51 HA52
CONECT      C50    3 CA5  C63  C67
CONECT      C63    3 C50  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C50  C66  H67
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     HN51    1 N51
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     HO51    1 O51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H57    1 C57
CONECT     HN52    1 N52
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT     HN54    1 N54
CONECT      H68    1 C68
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H703    1 C70
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
END   
HET    3TL            130
HETSYN     3TL TL-3, C2 symmetric inhibitor
HETNAM     3TL benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-
HETNAM   2 3TL dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,
HETNAM   3 3TL 15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaic
HETNAM   4 3TL os-1-yl]carbamate
FORMUL      3TL    C50 H64 N6 O10

RESIDUE   3TN     56
CONECT      CAA    4 OAR HAA1 HAA2 HAA3
CONECT      OAR    2 CAA  CAV
CONECT      CAV    3 OAR  CAN  CAX
CONECT      CAN    3 CAV  CAY  HAN
CONECT      CAY    3 CAN  CBA  CAZ
CONECT      CBA    4 CAY  CAB  CAC  CAP
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CAC    4 CBA HAC1 HAC2 HAC3
CONECT      CAP    4 CBA  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBB HAQ1 HAQ2
CONECT      CBB    4 CAQ  CAD  CAE  CAZ
CONECT      CAD    4 CBB HAD1 HAD2 HAD3
CONECT      CAE    4 CBB HAE1 HAE2 HAE3
CONECT      CAZ    3 CAY  CBB  CAO
CONECT      CAO    3 CAZ  CAX  HAO
CONECT      CAX    3 CAV  CAO  CAW
CONECT      CAW    3 CAX  CAM  CAU
CONECT      CAM    3 CAW  CAT  HAM
CONECT      CAU    3 CAW  OAH  CAL
CONECT      OAH    2 CAU  HAH
CONECT      CAL    3 CAU  CAK  HAL
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAT  CAI  HAJ
CONECT      CAI    3 CAJ  CAS  HAI
CONECT      CAS    3 CAI  OAG  OAF
CONECT      OAG    2 CAS  HAG
CONECT      OAF    1 CAS
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    3TN             56
HETNAM     3TN (2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,
HETNAM   2 3TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
FORMUL      3TN    C24 H28 O4

RESIDUE   3TO     47
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C2   C3
CONECT      O1     2 C15  C19
CONECT      C2     3 C1   N1   H2
CONECT      N2     3 C3   HN2 HN2A
CONECT      C3     3 N1   N2   C4
CONECT      N3     3 C14  C16  C20
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 N3   C10  H14 H14A
CONECT      C15    3 O1   C16  C17
CONECT      C16    4 N3   C15  H16 H16A
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 O1   C18  H19
CONECT      C20    4 N3   H20 H20A H20B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    3TO             47
HETNAM     3TO 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl
HETNAM   2 3TO )ethyl]pyridin-2-amine
FORMUL      3TO    C20 H23 N3 O1

RESIDUE   3TP     48
CONECT      C2     4 C3   C1   N6   H2
CONECT      C3     3 C2   O5   N4
CONECT      O5     1 C3
CONECT      C10    4 C11  N4   H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N4   H13 H13A
CONECT      C20    3 C1   N21  O24
CONECT      C22    3 C25  N21  N23
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C25  C29  H30
CONECT      C1     4 C2   C20  C44  H1
CONECT      N4     3 C3   C10  C13
CONECT      N6     3 C2  HN61 HN62
CONECT      N21    2 C20  C22
CONECT      N23    2 C22  O24
CONECT      O24    2 C20  N23
CONECT      C28    3 C27  C29  S34
CONECT      S34    4 C28  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34 H371 H372 H373
CONECT      C44    4 C1  H441 H442 H443
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H1     1 C1
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H10A    1 C10
CONECT     H11A    1 C11
CONECT     H12A    1 C12
CONECT     H13A    1 C13
END   
HET    3TP             48
HETNAM     3TP (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL
HETNAM   2 3TP -5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE
FORMUL      3TP    C17 H22 N4 O4 S1

RESIDUE   3TR     10
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N3A
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      N3A    3 C3  H3A1 H3A2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT     H3A1    1 N3A
CONECT     H3A2    1 N3A
END   
HET    3TR             10
HETSYN     3TR AMITROLE
HETNAM     3TR 3-AMINO-1,2,4-TRIAZOLE
FORMUL      3TR    C2 H4 N4

RESIDUE   3TS    100
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBV
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAU
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAN    3 CAP  CBD  HAN
CONECT      CAO    3 CAQ  CBD  HAO
CONECT      CAP    3 CAN  CBE  HAP
CONECT      CAQ    3 CAO  CBE  HAQ
CONECT      CAU    4 O4   CBE  HAU HAUA
CONECT      CBD    3 CAN  CAO  CLA
CONECT      CBE    3 CAP  CAQ  CAU
CONECT      CLA    1 CBD
CONECT      CBF    4 CAV  CBK  NAB  HBF
CONECT      CAV    4 CBF  CBG  HAV HAVA
CONECT      CBG    4 CAV  CBV  NAC  HBG
CONECT      CBV    4 O1   CBG  CBX  HBV
CONECT      CBX    4 CBV  CBK  O1'  HBX
CONECT      CBK    4 CBF  CBX  OAI  HBK
CONECT      NAB    3 CBF HNAC HNAD
CONECT      NAC    3 CBG HNAE HNAF
CONECT      O1'    2 CBX  C1'
CONECT      OAI    2 CBK HOAI
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O1'  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  CBR
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CBO    4 OAX  CBL  CAR  HBO
CONECT      OAX    2 CBO  CBR
CONECT      CBR    4 O3'  OAX  CBH  HBR
CONECT      CBH    4 CBR  NAD  CBJ  HBH
CONECT      NAD    3 CBH HNAG HNAH
CONECT      CBJ    4 CBH  OAH  CBL  HBJ
CONECT      OAH    2 CBJ HOAH
CONECT      CBL    4 CBO  CBJ  OAJ  HBL
CONECT      OAJ    2 CBL HOAJ
CONECT      CAR    4 CBO  NAA  HAR HARA
CONECT      NAA    3 CAR HNAA HNAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBF    1 CBF
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBG    1 CBG
CONECT      HBV    1 CBV
CONECT      HBX    1 CBX
CONECT      HBK    1 CBK
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAC
CONECT     HOAI    1 OAI
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HBO    1 CBO
CONECT      HBR    1 CBR
CONECT      HBH    1 CBH
CONECT     HNAG    1 NAD
CONECT     HNAH    1 NAD
CONECT      HBJ    1 CBJ
CONECT     HOAH    1 OAH
CONECT      HBL    1 CBL
CONECT     HOAJ    1 OAJ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    3TS            100
HETNAM     3TS (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,
HETNAM   2 3TS 5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S
HETNAM   3 3TS ,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymet
HETNAM   4 3TS hyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy
HETNAM   5 3TS -2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4
HETNAM   6 3TS -diol
FORMUL      3TS    C30 H50 Cl1 N5 O14

RESIDUE   3TU     57
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAQ  CAX
CONECT      O      1 C
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   NAA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAU
CONECT      C5     3 C4   C6   CBH
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NAA    3 C2  HNAA HNAB
CONECT      OAD    1 CAX
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  CAZ  HAI
CONECT      CAJ    3 CAH  CBC  HAJ
CONECT      CAK    3 CAI  CBD  HAK
CONECT      CAL    3 CAH  CBE  HAL
CONECT      CAM    3 CAZ  CBB  HAM
CONECT      CAP    4 NAT  CBC  HAP HAPA
CONECT      CAQ    4 N    CBB  HAQ HAQA
CONECT      NAT    3 CAP  CAZ HNAT
CONECT      SAU    2 C4   CBE
CONECT      CAX    3 N    OAD  CBD
CONECT      CAZ    3 CAI  CAM  NAT
CONECT      CBB    3 CAM  CAQ  CBD
CONECT      CBC    3 CAJ  CAP  CBH
CONECT      CBD    3 CAK  CAX  CBB
CONECT      CBE    3 CAL  SAU  CBH
CONECT      CBH    3 C5   CBC  CBE
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      OXT    2 C   HOXT
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HOE2    1 OE2
CONECT     HOXT    1 OXT
END   
HET    3TU             57
HETNAM     3TU (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,
HETNAM   2 3TU 3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-i
HETNAM   3 3TU soindol-2-yl)pentanedioic acid
FORMUL      3TU    C24 H21 N5 O6 S1

RESIDUE   3TY     40
CONECT      N      3 CA   HN1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   C1   HB2  HB1
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HD
CONECT      C5     3 C4   N5   C6
CONECT      N5     2 C5   NB1
CONECT      NB1    3 N5   CT3  HNB
CONECT      CT3    4 NB1  CT4 HT31 HT32
CONECT      CT4    3 CT3  CT5  CT9
CONECT      CT5    3 CT4  CT6  HB8
CONECT      CT6    3 CT5  CT7  HB7
CONECT      CT7    3 CT6  CT8  HB6
CONECT      CT8    3 CT7  CT9  HB5
CONECT      CT9    3 CT4  CT8  HB4
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H3     1 C3
CONECT      HD     1 O4
CONECT      HNB    1 NB1
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT      HB8    1 CT5
CONECT      HB7    1 CT6
CONECT      HB6    1 CT7
CONECT      HB5    1 CT8
CONECT      HB4    1 CT9
CONECT      H6     1 C6
END   
HET    3TY             40
HETNAM     3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,
HETNAM   2 3TY 4-DIEN-1-YL]-L-ALANINE
FORMUL      3TY    C16 H17 N3 O4

RESIDUE   3TZ     56
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAY  HN
CONECT      O      2 C    HO
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   NAA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAV
CONECT      C5     3 C4   C6   CBG
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NAA    3 C2  HNAA HNAB
CONECT      OAD    1 CAY
CONECT      CAH    3 CAI  CAN  HAH
CONECT      CAI    3 CAH  CBD  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    3 CAK  CBB  HAM
CONECT      CAN    3 CAH  CBE  HAN
CONECT      CAQ    4 NAT  CBD  HAQ HAQA
CONECT      NAT    3 CAQ  CBA HNAT
CONECT      SAV    2 C4   CBE
CONECT      CAY    3 N    OAD  CBB
CONECT      CBA    3 CAJ  CAK  NAT
CONECT      CBB    3 CAL  CAM  CAY
CONECT      CBD    3 CAI  CAQ  CBG
CONECT      CBE    3 CAN  SAV  CBG
CONECT      CBG    3 C5   CBD  CBE
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
CONECT     HOE1    1 OE1
END   
HET    3TZ             56
HETNAM     3TZ N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]
HETNAM   2 3TZ pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic
HETNAM   3 3TZ  acid
FORMUL      3TZ    C23 H21 N5 O6 S1

RESIDUE   3UB     40
CONECT      O2P    1 P
CONECT      P      4 O2P  C4   O1P  O3P
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     4 P    C5   NC   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 NC   O1C  O2C
CONECT      C7     4 O2C  C71  H7   H7A
CONECT      NC     3 C4   C6   HNC
CONECT      O1C    1 C6
CONECT      O1P    2 P    C1
CONECT      O2C    2 C6   C7
CONECT      O3P    2 P   HO3P
CONECT      C71    3 C7   C72  C76
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75  H76
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HNC    1 NC
xxCONECT     HO3P    1 O3P
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
END   
HET    3UB             40
HETNAM     3UB propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]
HETNAM   2 3UB amino}ethyl]phosphonate
FORMUL      3UB    C13 H20 N1 O5 P1

RESIDUE   3UN     65
CONECT      N      3 C1   S12  HN
CONECT      O48    1 C36
CONECT      C36    3 O48  O49  C11
CONECT      O49    2 C36  C51
CONECT      C51    4 O49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT      C11    4 C36  C15  C14  C35
CONECT      C15    4 C11  C44 H151 H152
CONECT      C44    4 C15  N39 H441 H442
CONECT      N39    3 C44  C37  H39
CONECT      C37    3 N39  O38  O19
CONECT      O38    1 C37
CONECT      O19    2 C37  C20
CONECT      C20    4 O19  C23  C22  C21
CONECT      C23    4 C20 H231 H232 H233
CONECT      C22    4 C20 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C14    3 C11  O47  O46
CONECT      O47    2 C14  C50
CONECT      C50    4 O47  C60 H501 H502
CONECT      C60    4 C50 H601 H602 H603
CONECT      O46    1 C14
CONECT      C35    4 C11  C2  H351 H352
CONECT      C2     3 C35  C5   C6
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C5   C1   H4
CONECT      C6     3 C2   C3   H6
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 N    C4   C3
CONECT      S12    4 N    O17  O18  O34
CONECT      O17    1 S12
CONECT      O18    1 S12
CONECT      O34    2 S12  H34
CONECT      HN     1 N
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H39    1 N39
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H34    1 O34
END   
HET    3UN             65
HETNAM     3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2-BIS(ETHOXYCARBON
HETNAM   2 3UN YL)BUTYL}PHENYL)SULFAMIC ACID
FORMUL      3UN    C21 H32 N2 O9 S1

RESIDUE   3V0     42
CONECT      C1     3 N1   C2   H1
CONECT      F1     1 C14
CONECT      I1     1 C12
CONECT      N1     2 C1   C3
CONECT      O1     2 C5   C6
CONECT      C2     3 C1   C5   H2
CONECT      N2     3 O3   C8   HN2
CONECT      O2     1 C8
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C9   HN3
CONECT      O3     2 N2   C15
CONECT      C4     3 C3   C5   C7
CONECT      O4     2 C16  HO4
CONECT      C5     3 O1   C2   C4
CONECT      O5     2 C17  HO5
CONECT      C6     3 O1   C7   C8
CONECT      C7     3 N3   C4   C6
CONECT      C8     3 N2   O2   C6
CONECT      C9     3 N3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 I1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 F1   C9   C13
CONECT      C15    4 O3   C16  H15 H15A
CONECT      C16    4 O4   C15  C17  H16
CONECT      C17    4 O5   C16  H17 H17A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    3V0             42
HETNAM     3V0 N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodoph
HETNAM   2 3V0 enyl)amino]furo[3,2-c]pyridine-2-carboxamide
FORMUL      3V0    C17 H15 F1 I1 N3 O5

RESIDUE   3W4     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  S1  H261 H262
CONECT      S1     4 C26  O4   O5   C27
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C27    4 C23  S1  H271 H272
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    3W4             65
HETNAM     3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{
HETNAM   2 3W4 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe
HETNAM   3 3W4 noxy)benzamide
FORMUL      3W4    C27 H30 N2 O5 S1

RESIDUE   3W5     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  C22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24  C27  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  S1  H261 H262
CONECT      S1     4 C26  O5   O4   C27
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      C27    4 C23  S1  H271 H272
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    3W5             65
HETNAM     3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{
HETNAM   2 3W5 [(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phe
HETNAM   3 3W5 noxy)benzamide
FORMUL      3W5    C27 H30 N2 O5 S1

RESIDUE   3WC     34
CONECT      C4     3 C5   C11  H4
CONECT      C5     3 C4   C6   C2
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C8     4 C10  N10 H81C H82C
CONECT      C10    4 C8   N12 H101 H102
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C15 H131 H132
CONECT      C15    4 C13  N10 H151 H152
CONECT      C11    3 C4   N10  N11
CONECT      C20    3 C2   C28  H20
CONECT      C22    3 C24  N11  C2
CONECT      N10    3 C8   C15  C11
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      N11    2 C11  C22
CONECT      C2     3 C5   C20  C22
CONECT      C28    3 C20  C26  H28
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    3WC             34
HETNAM     3WC 4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE
FORMUL      3WC    C14 H17 N3

RESIDUE   3X3     38
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAA    3 CAB  CAG  HAA
CONECT      CAG    3 CAA  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAC  HAI
CONECT      CAC    3 CAB  CAI  NAD
CONECT      NAD    3 CAC  NAJ  NAE
CONECT      NAJ    2 NAD  CAK
CONECT      NAE    2 NAD  NAF
CONECT      NAF    2 NAE  CAK
CONECT      CAK    3 NAJ  NAF  CAN
CONECT      CAN    3 CAK  CAO  CAV
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAX  HAP
CONECT      CAX    3 CAP  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAN  CAW  OAU
CONECT      OAU    2 CAV  CAT
CONECT      CAT    4 OAU  CAS HAT1 HAT2
CONECT      CAS    3 CAT  OAR  CAM
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    3 OAR  CAL  HAQ
CONECT      CAM    3 CAS  CAL  HAM
CONECT      CAL    3 CAQ  CAM  HAL
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
END   
HET    3X3             38
HETNAM     3X3 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE
FORMUL      3X3    C18 H14 N4 O2

RESIDUE   3XA     56
CONECT      O1     2 C2   C3'
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   F7   F8   C11
CONECT      F7     1 C6
CONECT      F8     1 C6
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XA             56
HETNAM     3XA 6-{[(3S,4S)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl
HETNAM   2 3XA ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XA -amine
FORMUL      3XA    C21 H27 F3 N4 O1

RESIDUE   3XB     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XB             56
HETNAM     3XB 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(3-fluorophenyl)ethyl
HETNAM   2 3XB ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XB -amine
FORMUL      3XB    C21 H27 F3 N4 O1

RESIDUE   3XC     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F14  C15
CONECT      F14    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XC             56
HETNAM     3XC 6-{[(3R,4R)-4-(2-{[2,2-difluoro-2-(4-fluorophenyl)ethyl
HETNAM   2 3XC ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 3XC -amine
FORMUL      3XC    C21 H27 F3 N4 O1

RESIDUE   3XD     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XD             56
HETNAM     3XD 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]eth
HETNAM   2 3XD oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      3XD    C21 H28 F2 N4 O1

RESIDUE   3XE     60
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   F6   C11
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    4 N1A  C3A  C7A H2AA
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    4 C2A  C4A H3AA H3AB
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    4 C3A  C5A  C8A  H4A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    4 C4A  C6A  H5A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2AA    1 C2A
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H4'    1 C4'
CONECT      H4A    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XE             60
HETNAM     3XE (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)a
HETNAM   2 3XE mino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-te
HETNAM   3 3XE trahydropyridin-2-amine
FORMUL      3XE    C21 H32 F2 N4 O1

RESIDUE   3XF     61
CONECT      O1     2 C2   C3'
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   F7   F8   C12
CONECT      F7     1 C6
CONECT      F8     1 C6
CONECT      N1'    3 C2'  C5' HN1'
CONECT      N11    3 C12  C16 HN11
CONECT      C12    4 C6   N11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A H5AA
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN1'    1 N1'
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5AA    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    3XF             61
HETNAM     3XF 6-({(3S,4S)-4-[2-({2,2-difluoro-2-[(2R)-piperidin-2-yl]
HETNAM   2 3XF ethyl}amino)ethoxy]pyrrolidin-3-yl}methyl)-4-methylpyri
HETNAM   3 3XF din-2-amine
FORMUL      3XF    C20 H33 F2 N5 O1

RESIDUE   3XH     23
CONECT      O11    1 C10
CONECT      C10    3 O11  O12  C9
CONECT      O12    2 C10 HO12
CONECT      C9     4 C10  N8   H9   H9A
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O14  C6
CONECT      O14    1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O13  C1
CONECT      O13    2 C2  HO13
CONECT      C1     3 C6   C2   H1
CONECT     HO12    1 O12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO13    1 O13
CONECT      H1     1 C1
END   
HET    3XH             23
HETSYN     3XH N-[(3-hydroxyphenyl)carbonyl]glycine
HETNAM     3XH 3-Hydroxyhippuric acid
FORMUL      3XH    C9 H9 N1 O4

RESIDUE   3XX     18
CONECT      OAC    1 CAI
CONECT      CAI    3 OAC  CAH  CAJ
CONECT      CAH    3 CAI  OAD  CAG
CONECT      OAD    2 CAH  H1
CONECT      CAG    3 CAH  CAB  OAF
CONECT      CAB    4 CAG  H2   H3   H4
CONECT      OAF    2 CAG  CAJ
CONECT      CAJ    3 CAI  OAF  CAE
CONECT      CAE    3 CAJ  CAA  H5
CONECT      CAA    4 CAE  H6   H7   H8
CONECT      H1     1 OAD
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAE
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
END   
HET    3XX             18
HETNAM     3XX (2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      3XX    C7 H8 O3

RESIDUE   3YH     52
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   C11  N39
CONECT      C11    3 C10  C12  C41
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  S27
CONECT      S27    4 C26  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 HN30 HN3B
CONECT      N39    2 C10  O40
CONECT      O40    2 N39  C41
CONECT      C41    3 C11  O40  H41
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN30    1 N30
CONECT     HN3B    1 N30
CONECT      H41    1 C41
END   
HET    3YH             52
HETNAM     3YH 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)
HETNAM   2 3YH -1,2-oxazole-4-carboxamide
FORMUL      3YH    C23 H19 N5 O4 S1

RESIDUE   3YM     28
CONECT      CAN    4 OAM  H1   H11  H3
CONECT      OAM    2 CAN  CAJ
CONECT      CAJ    3 OAM  CD2  CAK
CONECT      CD2    3 CAJ  CG   H4
CONECT      CAK    3 CAJ  OAL  CAI
CONECT      OAL    2 CAK  H5
CONECT      CAI    3 CAK  CD1  H6
CONECT      CD1    3 CAI  CG   H7
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   H8   H9
CONECT      CA     4 CB   C    N    H10
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      H1     1 CAN
CONECT      H11    1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CD2
CONECT      H5     1 OAL
CONECT      H6     1 CAI
CONECT      H7     1 CD1
CONECT      H8     1 CB
CONECT      H9     1 CB
CONECT      H10    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    3YM             28
HETNAM     3YM 3-methoxy-L-tyrosine
FORMUL      3YM    C10 H13 N1 O4

RESIDUE   3YP     26
CONECT      CAF    4 CAC  CAK HAF1 HAF2
CONECT      CAC    4 CAF  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAG HAD1 HAD2
CONECT      CAG    4 CAD  CAK HAG1 HAG2
CONECT      CAK    4 CAF  CAG  CAH  HAK
CONECT      CAH    4 CAK  CAE HAH1 HAH2
CONECT      CAE    4 CAH  CAJ HAE1 HAE2
CONECT      CAJ    3 CAE  OAA  NAI
CONECT      OAA    1 CAJ
CONECT      NAI    3 CAJ  OAB  HAI
CONECT      OAB    2 NAI  HAB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAK    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAI    1 NAI
CONECT      HAB    1 OAB
END   
HET    3YP             26
HETNAM     3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE
FORMUL      3YP    C8 H15 N1 O2

RESIDUE   3YY     38
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C8   C11  H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C4   C14  H8
CONECT      C9     3 C5   C14  H9
CONECT      C10    3 C12  N20  H10
CONECT      C11    3 C4   C5   C15
CONECT      C12    3 C10  C15  C18
CONECT      C13    3 C6   C7   N20
CONECT      C14    3 C8   C9   F25
CONECT      C15    3 C11  C12  N19
CONECT      C16    3 C18  N21  O23
CONECT      C17    3 N21  N22  O24
CONECT      C18    4 C12  C16  N22  H18
CONECT      N19    2 C15  N20
CONECT      N20    3 C10  C13  N19
CONECT      N21    3 C16  C17 HN21
CONECT      N22    3 C17  C18 HN22
CONECT      O23    1 C16
CONECT      O24    1 C17
CONECT      F25    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT     HN21    1 N21
CONECT     HN22    1 N22
END   
HET    3YY             38
HETNAM     3YY (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imi
HETNAM   2 3YY dazolidine-2,4-dione
FORMUL      3YY    C18 H13 F1 N4 O2

RESIDUE   3ZA     33
CONECT      O6     2 N2   H1
CONECT      C5     4 C8   C4   H2   H3
CONECT      C3     4 C7   C2   C4   H4
CONECT      O2     2 C6   H5
CONECT      O1     1 C6
CONECT      C7     3 C3   O3   O4
CONECT      C8     3 C5   O5   N2
CONECT      C1     4 C2   N1   C6   H6
CONECT      C2     4 C3   C1   H7   H8
CONECT      C4     4 C5   C3   H9   H10
CONECT      N1     3 C1   H11  H12
CONECT      C6     3 O2   O1   C1
CONECT      O3     1 C7
CONECT      O4     2 C7   H14
CONECT      O5     1 C8
CONECT      N2     3 O6   C8   C9
CONECT      C9     4 N2   H15  H16  H17
CONECT      H1     1 O6
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H6     1 C1
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 O4
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    3ZA             33
HETNAM     3ZA (4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutami
HETNAM   2 3ZA c acid
FORMUL      3ZA    C9 H16 N2 O6

RESIDUE   3ZZ     75
CONECT      CHA    3 C1A  C4D  H1
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  H2   H3
CONECT      CBA    4 CAA  CGA  H4   H5
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H6
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A  H7   H8   H9
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  IN
CONECT      CHB    3 C4A  C1B  H10
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  H11  H12  H13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB  H14
CONECT      CBB    3 CAB  H15  H16
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  IN
CONECT      CHC    3 C4B  C1C  H17
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  H18  H19  H20
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    3 C3C  CBC  H21
CONECT      CBC    3 CAC  H22  H23
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  IN
CONECT      CHD    3 C4C  C1D  H24
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  H25  H26  H27
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD  H28  H29
CONECT      CBD    4 CAD  CGD  H30  H31
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H32
CONECT      O2D    1 CGD
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C1D  C4D  IN
CONECT      IN     4 NA   NB   NC   ND
CONECT      H1     1 CHA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBA
CONECT      H5     1 CBA
CONECT      H6     1 O2A
CONECT      H7     1 CMA
CONECT      H8     1 CMA
CONECT      H9     1 CMA
CONECT      H10    1 CHB
CONECT      H11    1 CMB
CONECT      H12    1 CMB
CONECT      H13    1 CMB
CONECT      H14    1 CAB
CONECT      H15    1 CBB
CONECT      H16    1 CBB
CONECT      H17    1 CHC
CONECT      H18    1 CMC
CONECT      H19    1 CMC
CONECT      H20    1 CMC
CONECT      H21    1 CAC
CONECT      H22    1 CBC
CONECT      H23    1 CBC
CONECT      H24    1 CHD
CONECT      H25    1 CMD
CONECT      H26    1 CMD
CONECT      H27    1 CMD
CONECT      H28    1 CAD
CONECT      H29    1 CAD
CONECT      H30    1 CBD
CONECT      H31    1 CBD
CONECT      H32    1 O1D
END   
HET    3ZZ             75
HETNAM     3ZZ PROTOPORPHYRIN IX CONTAINING INDIUM
FORMUL      3ZZ    C34 H32 In1 N4 O4

RESIDUE   400     66
CONECT      C1     3 N2   C4   N9
CONECT      N2     2 C1   N3
CONECT      N3     3 N2   C5   H3
CONECT      C4     3 C1   C5   S8
CONECT      C5     3 N3   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S8   C25
CONECT      S8     2 C4   C7
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    3 C10  C13  C17
CONECT      O12    1 C10
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      N18    3 C15  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C24
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 N18  C22 H231 H232
CONECT      C24    4 N21 H241 H242 H243
CONECT      C25    3 C7   O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    4 N27  C29  C30  H28
CONECT      C29    3 C28  C31  C35
CONECT      C30    4 C28  C36 H301 H302
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      C36    4 C30 H361 H362 H363
CONECT      H9     1 N9
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    400             66
HETSYN     400 PHA-828300
HETNAM     400 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N
HETNAM   2 400 -[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBO
HETNAM   3 400 XAMIDE
FORMUL      400    C27 H30 N6 O2 S1

RESIDUE   401     51
CONECT      O22    2 C1  HO22
CONECT      O23    1 C1
CONECT      C1     3 O22  O23  C2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O30
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O30    2 C9   C21
CONECT      C21    4 O30  H21 H21A H21B
CONECT      C12    4 C8   N24  H12 H12A
CONECT      N24    3 C12  C13 HN24
CONECT      C13    3 N24  O25  C14
CONECT      O25    1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  F26
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  F27  F28  F29
CONECT      F26    1 C15
CONECT      F27    1 C20
CONECT      F28    1 C20
CONECT      F29    1 C20
CONECT     HO22    1 O22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN24    1 N24
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    401             51
HETSYN     401 (S)-2-{3-[(2-fluoro-4-trifluoromethylbenzoylamino)methy
HETSYN   2 401 l]-4-methoxybenzyl} butyric acid
HETNAM     401 (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbon
HETNAM   2 401 yl}amino)methyl]-4-methoxybenzyl}butanoic acid
FORMUL      401    C21 H21 F4 N1 O4

RESIDUE   403     53
CONECT      C1     4 C2   C3   O21  H1
CONECT      C2     3 C1   N4   O10
CONECT      C3     4 C1   C6   O22  H3
CONECT      N4     3 C2   C11  C12
CONECT      N5     3 C13  C14 C151
CONECT      C6     3 C3   O17  N20
CONECT      S8     2 C9   C15
CONECT      C9     3 S8   C18  C23
CONECT      O10    1 C2
CONECT      C11    4 N4   C14  H11 H11A
CONECT      C12    4 N4   C13  H12 H12A
CONECT      C13    4 N5   C12  H13 H13A
CONECT      C14    4 N5   C11  H14 H14A
CONECT      C15    3 S8   C19  H15
CONECT      O17    1 C6
CONECT      C18    3 C9   C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      N20    3 C6   C25 HN20
CONECT      O21    2 C1  HO21
CONECT      O22    2 C3  HO22
CONECT      C23    4 C9   C25  H23 H23A
CONECT      C25    4 N20  C23  H25 H25A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     C151    3 N5  C181 C191
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      C16    3 C17  C20  H21
CONECT      C17    3 C16 C181  H22
CONECT     C181    3C151  C17 H231
CONECT     C191    3C151  C20  CL1
CONECT      C20    3 C16 C191  H24
CONECT      CL1    1C191
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT     H231    1C181
CONECT      H24    1 C20
END   
HET    403             53
HETNAM     403 (2R,3R)-4-[4-(2-chlorophenyl)piperazin-1-yl]-2,3-dihydr
HETNAM   2 403 oxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
FORMUL      403    C20 H24 Cl1 N3 O4 S1

RESIDUE   404     52
CONECT      C1     3 C2   N6   N13
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N4   C9
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N21
CONECT      N6     2 C1   C5
CONECT      N7     3 C2   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C3   N8   C10
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      N13    3 C1   C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C5   C22 HN21
CONECT      C22    4 N21  C23  C25  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C22  O26  H25 H25A
CONECT      O26    2 C25 HO26
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HO26    1 O26
CONECT      HN7    1 N7
END   
HET    404             52
HETNAM     404 (2R)-2-{[7-(benzylamino)-3-(propan-2-yl)-1H-pyrazolo[4,
HETNAM   2 404 3-d]pyrimidin-5-yl]amino}butan-1-ol
FORMUL      404    C19 H26 N6 O1

RESIDUE   406     73
CONECT      C1     3 C2   C6   C41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      C11    4 C4   N12 H111 H112
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N17  H15
CONECT      C16    4 N12  C15 H161 H162
CONECT      N17    3 C15  C18  C19
CONECT      C18    4 N17 H181 H182 H183
CONECT      C19    4 N17 H191 H192 H193
CONECT      N20    2 C21  C25
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 N20  C24  H25
CONECT      C26    3 C24  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  N32
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N32    3 C28  C38  H32
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 N32  C33  C37
CONECT      C39    4 C37 H391 H392 H393
CONECT      N40    3 C34  C41  H40
CONECT      C41    3 C1   N40  O42
CONECT      O42    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H33    1 C33
CONECT      H32    1 N32
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H40    1 N40
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
END   
HET    406             73
HETSYN     406 INNO-406
HETNAM     406 N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(
HETNAM   2 406 3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUO
HETNAM   3 406 ROMETHYL)BENZAMIDE
FORMUL      406    C30 H31 F3 N8 O1

RESIDUE   409     47
CONECT      O8     1 C4
CONECT      C4     3 O8   C3   N5
CONECT      C3     4 C4   C2   N7   H1
CONECT      C2     4 C3   C1   O6   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      O6     2 C2   H6
CONECT      N7     3 C3   H7   H8
CONECT      N5     3 C4   S9   H10
CONECT      S9     4 N5   O10  O11  C12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      C12    3 S9   C13  C17
CONECT      C13    3 C12  C14  H11
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H14
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H17
CONECT      C27    3 C21  N28  N26
CONECT      N28    3 C27  H18  H19
CONECT      N26    2 C27  C25
CONECT      C25    3 N26  N24  H20
CONECT      N24    2 C22  C25
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 N7
CONECT      H10    1 N5
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C17
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C23
CONECT      H18    1 N28
CONECT      H19    1 N28
CONECT      H20    1 C25
END   
HET    409             47
HETNAM     409 N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threon
HETNAM   2 409 inamide
FORMUL      409    C18 H19 N5 O4 S1

RESIDUE   40A     39
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C8'
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N9   C7' H18' H28'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40A             39
HETNAM     40A N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl
HETNAM   2 40A ]glycine
FORMUL      40A    C12 H17 N7 O3

RESIDUE   40C     37
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   C8'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N1   C7' H18' H28'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40C             37
HETNAM     40C N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-a
HETNAM   2 40C minopropyl]glycine
FORMUL      40C    C11 H17 N5 O4

RESIDUE   40G     40
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C8'
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N9   C7' H18' H28'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H18'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40G             40
HETNAM     40G N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[
HETNAM   2 40G (2S)-2-aminopropyl]glycine
FORMUL      40G    C12 H17 N7 O4

RESIDUE   40T     39
CONECT      C'     3 O1'  C5'  OXT
CONECT      N1     3 C2   C6   C8'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      N1'    3 C2' HN1' HNXT
CONECT      O1'    1 C'
CONECT      C2'    4 N1'  C2M  C3' H22'
CONECT      C2M    4 C2'  H2M H2MA H2MB
CONECT      C3'    4 C2'  N4' H13' H23'
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4' H15' H25'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 N1   C7' HXT' H28'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HN1'    1 N1'
CONECT     H22'    1 C2'
CONECT     H13'    1 C3'
CONECT     H23'    1 C3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT     HXT'    1 C8'
CONECT     H28'    1 C8'
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      OXT    2 C'   HXT
CONECT     HNXT    1 N1'
CONECT      HXT    1 OXT
END   
HET    40T             39
HETNAM     40T N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihyd
HETNAM   2 40T ropyrimidin-1(2H)-yl)acetyl]glycine
FORMUL      40T    C12 H18 N4 O5

RESIDUE   410     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C8   C21
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  C15  S1
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O4
CONECT      C17    3 C16  S1   C18
CONECT      S1     2 C14  C17
CONECT      C18    3 C17  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      O4     2 C16  C19
CONECT      C19    4 O4   C20  H19 H19A
CONECT      C20    3 C19  O5   O6
CONECT      O5     1 C20
CONECT      O6     2 C20  HO6
CONECT      BR1    1 C15
CONECT      C21    4 N1   C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO6    1 O6
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    410             59
HETNAM     410 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbo
HETNAM   2 410 nyl)amino]phenyl}thiophene-2-carboxylic acid
FORMUL      410    C26 H24 Br1 N1 O6 S1

RESIDUE   411     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N1   C14
CONECT      N1     3 C7   C10  C11
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 C11  O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C12  C13  HN2
CONECT      C13    3 N2   N3   N4
CONECT      N3     2 C13  HN3
CONECT      N4     3 C13  HN4 HN4A
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C17  C20  HN5
CONECT      C20    3 N5   O2   C21
CONECT      O2     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  BR
CONECT      C26    3 C21  C25  H26
CONECT      BR     1 C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    411             56
HETNAM     411 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-pheny
HETNAM   2 411 l-pyrrol-2-yl]phenyl]benzamide
FORMUL      411    C26 H22 Br1 N5 O2

RESIDUE   412     37
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  C08 H071 H072
CONECT      C08    4 C07  N16 H081 H082
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    3 C08  C17  H16
CONECT      C17    3 N16  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    412             37
HETNAM     412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 412 NETHYL)GUANIDINE
FORMUL      412    C12 H18 B1 N3 O3

RESIDUE   413     70
CONECT      O31    1 C31
CONECT      C31    3 O31  N4   C8
CONECT      N4     3 C31  C23  H4
CONECT      C23    4 N4   C24  C30  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C23  O30  O40
CONECT      O30    1 C30
CONECT      O40    2 C30  H40
CONECT      C8     4 C31  N3   C9   H8
CONECT      N3     3 C8   C5   H3
CONECT      C5     3 N3   C4   C6
CONECT      C4     3 C5   C3   HA
CONECT      C3     3 C4   C2   HB
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   N2   N1
CONECT      N2     2 C1   HN2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O3   C12
CONECT      O3     2 C13  C15
CONECT      C15    4 O3  H151 H152 H153
CONECT      C12    3 C13  C11  O4
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O4     2 C12  C16
CONECT      C16    4 O4   C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H4     1 N4
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H40    1 O40
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      HA     1 C4
CONECT      HB     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    413             70
HETNAM     413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIM
HETNAM   2 413 IDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID
FORMUL      413    C31 H30 N4 O5

RESIDUE   414     67
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  O32 H331 H332
CONECT      O32    2 C33  C30
CONECT      C30    3 O32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C50  P24  H25
CONECT      C50    4 C25  C51  C55  H50
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C50  C54 H551 H552
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    2 P24 HO34
CONECT      O35    1 P24
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    2 C2  HO14
CONECT      O13    1 C2
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
xxCONECT     HO34    1 O34
CONECT      H1     1 C1
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    414             67
HETNAM     414 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY
HETNAM   2 414 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO
HETNAM   3 414 SPHANONAN-9-OIC ACID 6-OXIDE
FORMUL      414    C24 H31 N4 O7 P1

RESIDUE   415     46
CONECT      CAA    4 OAS  H1   H2   H3
CONECT      OAS    2 CAA  CAX
CONECT      CAX    3 OAS  CAK  CAJ
CONECT      CAK    3 CAX  CAV  H4
CONECT      CAJ    3 CAX  CAU  H5
CONECT      CAU    3 CAJ  CLC  CAI
CONECT      CLC    1 CAU
CONECT      CAI    3 CAU  CAV  H6
CONECT      CAV    3 CAK  CAI  CAO
CONECT      CAO    4 CAV  NAP  H7   H8
CONECT      NAP    3 CAO  CAM  H9
CONECT      CAM    4 NAP  CAL  H11  H12
CONECT      CAL    4 CAM  CAN  H13  H14
CONECT      CAN    4 CAL  NAQ  H15  H16
CONECT      NAQ    3 CAN  CAT  H17
CONECT      CAT    3 NAQ  OAB  NAR
CONECT      OAB    1 CAT
CONECT      NAR    3 CAT  CAW  H18
CONECT      CAW    3 NAR  CAG  CAH
CONECT      CAG    3 CAW  CAE  H19
CONECT      CAE    3 CAG  CAD  H20
CONECT      CAD    3 CAE  CAF  H21
CONECT      CAF    3 CAD  CAH  H22
CONECT      CAH    3 CAW  CAF  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAJ
CONECT      H6     1 CAI
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 NAP
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 NAQ
CONECT      H18    1 NAR
CONECT      H19    1 CAG
CONECT      H20    1 CAE
CONECT      H21    1 CAD
CONECT      H22    1 CAF
CONECT      H23    1 CAH
END   
HET    415             46
HETNAM     415 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylu
HETNAM   2 415 rea
FORMUL      415    C18 H22 Cl1 N3 O2

RESIDUE   416     36
CONECT      C1     3 C3   C4   H1
CONECT      F1     1 C15
CONECT      O1     2 C6   C14
CONECT      CL1    1 C4
CONECT      C2     3 C5   C6   H2
CONECT      F2     1 C15
CONECT      O2     1 C13
CONECT      C3     3 C1   C6   C7
CONECT      F3     1 C15
CONECT      O3     2 C13 H141
CONECT      C4     3 C1   CL1  C5
CONECT      C5     3 C2   C4   C8
CONECT      C6     3 O1   C2   C3
CONECT      C7     3 C3   C12  H7
CONECT      C8     4 C5   C9   C10  C11
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C12    3 C7   C13  C14
CONECT      C13    3 O2   O3   C12
CONECT      C14    4 O1   C12  C15  H14
CONECT      C15    4 F1   F2   F3   C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H141    1 O3
END   
HET    416             36
HETNAM     416 (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chrom
HETNAM   2 416 ene-3-carboxylic acid
FORMUL      416    C15 H14 Cl1 F3 O3

RESIDUE   417     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F37
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F36
CONECT      C6     3 C1   C5   F43
CONECT      C9     4 C3   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  N21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13  N38  H14
CONECT      N21    3 C12  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  C33
CONECT      C25    3 N24  C26  N35
CONECT      C26    4 N21  C25 H261 H262
CONECT      C33    3 N24  N34  C39
CONECT      N34    2 C33  N35
CONECT      N35    2 C25  N34
CONECT      F36    1 C5
CONECT      F37    1 C2
CONECT      N38    3 C14 H381 H382
CONECT      C39    4 C33  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      F43    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    417             48
HETNAM     417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 417 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 417 CYCLOHEXANAMINE
FORMUL      417    C18 H19 F6 N5

RESIDUE   418     84
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O23
CONECT      O4     1 C10
CONECT      O23    2 C10  C40
CONECT      C40    4 O23  C41 H401 H402
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41 H421 H422
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  O1  H141 H142
CONECT      O1     2 C14  C32
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  O13  C37
CONECT      O13    2 C36  H13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H13    1 O13
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
END   
HET    418             84
HETSYN     418 COMPOUND 6; N-(ALLYLOXYCARBONYL)-4-[N-(CARBOXY-FORMYL)-
HETSYN   2 418 2-(BENZOIC ACID)-AMINO]-L-PHENYLALANINYL-AMINO-BUTYLOXY
HETSYN   3 418 -(6-HYDROXY-BENZOIC ACID METHYL ESTER)
HETNAM     418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY-PHEN
HETNAM   2 418 YL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}-6-HYD
HETNAM   3 418 ROXY-BENZOIC ACID METHYL ESTER
FORMUL      418    C34 H35 N3 O12

RESIDUE   419     80
CONECT      O6     1 C5
CONECT      C5     3 O6   C3   N7
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C13  H8
CONECT      C9     4 C8   C10  C11  C12
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C13    3 C8   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  C19
CONECT      C16    4 N15  C17  C22  H16
CONECT      C19    4 N15  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C16  C18  C20  H17
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C16  C21  N25  H22
CONECT      N25    3 C22  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  C29  C35  H28
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C28  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    419             80
HETNAM     419 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o
HETNAM   2 419 ctahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
FORMUL      419    C31 H42 N4 O3

RESIDUE   41A     36
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  C08
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    4 C02  C05  H04 H04A
CONECT      C05    3 C04  C06  N18
CONECT      C06    3 C05  C07  S10
CONECT      C07    3 C06  C08  O09
CONECT      C08    4 C02  C07  H08 H08A
CONECT      O09    1 C07
CONECT      S10    2 C06  C11
CONECT      C11    3 S10  N12  N18
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 N12  C16  H17 H17A
CONECT      N18    2 C05  C11
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    41A             36
HETNAM     41A 5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothia
HETNAM   2 41A zol-7(4H)-one
FORMUL      41A    C13 H18 N2 O2 S1

RESIDUE   41G     39
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CG     3 C2'  CD1  CD2
CONECT      OH     2 CZ   HH
CONECT      CN     3 ON2  ON   CE2
CONECT      ON2    2 CN   HN2
CONECT      CZ     3 OH   CE1  CE2
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    3 CG   C1'  O2'
CONECT      O2'    1 C2'
CONECT      CD1    3 CG   CE1  HD1
CONECT      ON     1 CN
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CN   CZ   CD2
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      H1     1 N1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H8     1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HN2    1 ON2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
END   
HET    41G             39
HETNAM     41G 5-[2-(2-azanyl-7-methyl-6-oxidanylidene-1H-purin-9-ium-
HETNAM   2 41G 9-yl)ethanoyl]-2-oxidanyl-benzoic acid
FORMUL      41G    C15 H14 N5 O5 1+

RESIDUE   41L     32
CONECT      C1     3 C2   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   N4   O6
CONECT      N4     3 C3   N5   HN4
CONECT      N5     3 N4   C12  C15
CONECT      O6     1 C3
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 N5   C13  C16
CONECT      C13    3 C12  N14  C19
CONECT      N14    2 C13  C15
CONECT      C15    3 N5   N14  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    41L             32
HETNAM     41L N-(1H-benzimidazol-1-yl)-2-phenylacetamide
FORMUL      41L    C15 H13 N3 O1

RESIDUE   420     44
CONECT      C1     4 C2   I   H11C H12C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6  H51C H52C
CONECT      C6     4 C5   N7  H61C H62C
CONECT      N7     3 C6   S8   H7
CONECT      S8     4 N7   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21 H231 H232 H233
CONECT      I      1 C1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H4     1 N4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    420             44
HETNAM     420 N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO
HETNAM   2 420 )ETHYL]-2-IODOACETAMIDE
FORMUL      420    C16 H20 I1 N3 O3 S1

RESIDUE   421     47
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C25
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      C25    3 C9   O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    421             47
HETSYN     421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBEN
HETSYN   2 421 ZOYL)AMINO]-2-NAPHTHOATE
HETNAM     421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAP
HETNAM   2 421 HTHALENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      421    C21 H19 N3 O4

RESIDUE   422     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  N13  C14
CONECT      N13    3 C4   C12 HN13
CONECT      C14    3 C12  C15  N18
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  C22
CONECT      N17    3 C16  N18 HN17
CONECT      N18    2 C14  N17
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C16  C21  H22
CONECT      C23    2 C21  N1
CONECT      C7     4 C1   N2   H71  H72
CONECT      N2     3 C7   C8   C9
CONECT      C8     4 N2   C13  H81  H82
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   C17 H101 H102
CONECT      C13    4 C8   C17 H131 H132
CONECT      C17    4 C10  C13  C18  H17
CONECT      C18    4 C17  N3  H181 H182
CONECT      N3     3 C18 HN31 HN32
CONECT      N1     1 C23
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    422             53
HETNAM     422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2
HETNAM   2 422 -YL)-1H-INDAZOLE-6-CARBONITRILE
FORMUL      422    C23 H24 N6

RESIDUE   424     60
CONECT      S1     4 C4   C7   O18  O19
CONECT      N2     3 C5   C6   C8
CONECT      CL2    1 C23
CONECT      C3     4 C5   C11  C12  C17
CONECT      CL3    1 C27
CONECT      C4     4 S1   C8   C9   H4
CONECT      C5     3 N2   C3   O22
CONECT      C6     4 N2   C9   C10  H6
CONECT      C7     3 S1   C23  C29
CONECT      C8     4 N2   C4   H8   H8A
CONECT      C9     4 C4   C6   H9   H9A
CONECT      C10    3 C6   N14  O24
CONECT      C11    4 C3   C12  H11 H11A
CONECT      C12    4 C3   C11  H12 H12A
CONECT      C13    4 N14  C15  C20  C21
CONECT      N14    3 C10  C13 HN14
CONECT      C15    3 C13  N16  H15
CONECT      N16    2 C15 HN16
CONECT      C17    3 C3   C25  C26
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      C20    4 C13  C21  H20 H20A
CONECT      C21    4 C13  C20  H21 H21A
CONECT      O22    1 C5
CONECT      C23    3 CL2  C7   C33
CONECT      O24    1 C10
CONECT      C25    3 C17  C30  H25
CONECT      C26    3 C17  C31  H26
CONECT      C27    3 CL3  C30  C31
CONECT      C29    3 C7   C34  H29
CONECT      C30    3 C25  C27  H30
CONECT      C31    3 C26  C27  H31
CONECT      C33    3 C23  C35  H33
CONECT      C34    3 C29  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    424             60
HETNAM     424 (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-
HETNAM   2 424 chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyr
HETNAM   3 424 rolidine-2-carboxamide
FORMUL      424    C25 H25 Cl2 N3 O4 S1

RESIDUE   426     51
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C4
CONECT      N19    3 C17 H191 H192
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C6   C13  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C20    3 C12  O23  N21
CONECT      O23    1 C20
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C28  C24
CONECT      C28    3 C22  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O33  C24
CONECT      O33    2 C25  C34
CONECT      C34    4 O33  C38  C35  H34
CONECT      C38    4 C34  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C34  C36 H351 H352
CONECT      C24    3 C22  C25  H24
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H21    1 N21
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H24    1 C24
END   
HET    426             51
HETSYN     426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECAR
HETSYN   2 426 BOXAMIDINE
HETNAM     426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]
HETNAM   2 426 -2-NAPHTHAMIDE
FORMUL      426    C23 H23 N3 O2

RESIDUE   427     31
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C01  C08  H07
CONECT      C08    3 N07  N16  N17
CONECT      B      3 C04  O10  O13
CONECT      O10    2 B    C11
CONECT      C11    4 O10  C12  C14  H11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 B    C12
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      N16    2 C08  H16
CONECT      N17    3 C08 H171 H172
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 N07
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    427             31
HETNAM     427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHE
HETNAM   2 427 NYL)GUANIDINE
FORMUL      427    C10 H14 B1 N3 O3

RESIDUE   428     24
CONECT      CAA    3 NAB  NAC  CAD
CONECT      NAB    3 CAA  CAE  NAF
CONECT      NAC    2 CAA  CAG
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAE    3 NAB  CAG  HAE
CONECT      NAF    2 NAB  CAI
CONECT      CAG    3 NAC  CAE  CAJ
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 NAF  CAH  OAK
CONECT      CAJ    4 CAG  CAL  CAM  HAJ
CONECT      OAK    2 CAI HOAK
CONECT      CAL    4 CAJ H1AL H2AL H3AL
CONECT      CAM    4 CAJ H1AM H2AM H3AM
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HOAK    1 OAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     H1AL    1 CAL
CONECT     H2AL    1 CAL
CONECT     H3AL    1 CAL
CONECT     H1AM    1 CAM
CONECT     H2AM    1 CAM
CONECT     H3AM    1 CAM
END   
HET    428             24
HETNAM     428 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol
FORMUL      428    C9 H11 N3 O1

RESIDUE   429     67
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      O5     2 C2   C8
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     4 O5   C24  H81  H82
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O2     2 C1   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO2    1 O2
END   
HET    429             67
HETSYN     429 COMPOUND 20
HETNAM     429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENY
HETNAM   2 429 L)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHY
HETNAM   3 429 L ESTER
FORMUL      429    C25 H30 N2 O10

RESIDUE   42B     17
CONECT      N1     3 C6  H1N1 H1N2
CONECT      C3     3 O3   C4   O31
CONECT      O3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      O31    2 C3   HO'
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HO'    1 O31
END   
HET    42B             17
HETNAM     42B 4-AMINO-2-HYDROXYBUTANOIC ACID
FORMUL      42B    C4 H9 N1 O3

RESIDUE   42C     21
CONECT      C1     3 C2   N10  N6
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   N4   N9
CONECT      C5     3 N6   N4   H5
CONECT      C8     3 N9   N7   H8
CONECT      C11    4 N10  H11 H11A H11B
CONECT      C12    4 N10  H12 H12A H12B
CONECT      N10    3 C1   C11  C12
CONECT      N6     2 C1   C5
CONECT      N4     2 C3   C5
CONECT      N9     2 C3   C8
CONECT      N7     3 C2   C8   HN7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN7    1 N7
END   
HET    42C             21
HETNAM     42C N,N-dimethyl-7H-purin-6-amine
FORMUL      42C    C7 H9 N5

RESIDUE   42D     41
CONECT      O3     2 C1   H3
CONECT      C1     3 O3   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9  H91C H92C
CONECT      O9     2 C9   H9
CONECT      O8     2 C8   HC
CONECT      O7     2 C7   HB
CONECT      C5     4 C4   C6   N5   H5
CONECT      N5     3 C5   C10  HD
CONECT      C10    3 N5   O10  O11
CONECT      O10    1 C10
CONECT      O11    2 C10  C22
CONECT      C22    4 O11 H221 H222 H223
CONECT      H3     1 O3
CONECT      H2     1 O2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HB     1 O7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HC     1 O8
CONECT      H9     1 O9
CONECT      HD     1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    42D             41
HETNAM     42D 3,5-dideoxy-5-[(methoxycarbonyl)amino]-D-glycero-alpha-
HETNAM   2 42D D-galacto-non-2-ulopyranosonic acid
FORMUL      42D    C11 H19 N1 O10

RESIDUE   42K     36
CONECT      N1     3 CAS  CAV  HN1
CONECT      N2     3 N3   CAU  HN2
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   CAW
CONECT      N5     2 N6   CAT
CONECT      N6     3 N5   CAQ  HN6
CONECT      N7     3 SAY  HN7 HN7A
CONECT      OAB    1 CAS
CONECT      OAC    1 SAY
CONECT      OAD    1 SAY
CONECT      CAE    3 CAG  CAQ  HAE
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAJ    3 CAI  CAV  HAJ
CONECT      CAQ    3 N6   CAE  CAF
CONECT      CAR    3 CAG  CAH  SAY
CONECT      CAS    3 N1   OAB  CAT
CONECT      CAT    3 N5   CAS  CAX
CONECT      CAU    3 N2   CAI  CAW
CONECT      CAV    3 N1   CAJ  CAX
CONECT      CAW    3 N4   CAU  CAX
CONECT      CAX    3 CAT  CAV  CAW
CONECT      SAY    4 N7   OAC  OAD  CAR
CONECT      HN1    1 N1
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HN2    1 N2
END   
HET    42K             36
HETNAM     42K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)
HETNAM   2 42K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i
HETNAM   3 42K ndol-7-one
FORMUL      42K    C14 H11 N7 O3 S1

RESIDUE   42M     37
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAS
CONECT      CAK    3 CAR  CAP  HAK
CONECT      CAP    3 CAK  CAM  CAG
CONECT      CAM    4 CAP  OAD HAM1 HAM2
CONECT      OAD    2 CAM  HAD
CONECT      CAG    3 CAP  CAI  HAG
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAS    3 CAR  CAI  OAO
CONECT      OAO    2 CAS  CAT
CONECT      CAT    3 OAO  CAJ  CAU
CONECT      CAJ    3 CAT  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAH  NAV  CAL
CONECT      NAV    3 CAQ  OAE  OAB
CONECT      OAE    2 NAV  HAE
CONECT      OAB    1 NAV
CONECT      CAL    3 CAQ  CAU  HAL
CONECT      CAU    3 CAT  CAL  NAW
CONECT      NAW    3 CAU  OAF  OAC
CONECT      OAF    2 NAW  HAF
CONECT      OAC    1 NAW
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAF    1 OAF
CONECT      HAE    1 OAE
END   
HET    42M             37
HETNAM     42M {4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl
HETNAM   2 42M }bis[hydroxy(oxo)ammonium]
FORMUL      42M    C14 H14 N2 O7 2+

RESIDUE   42Q     47
CONECT      C1     3 N2   C6   C10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   O17
CONECT      C6     3 C1   C5   N8
CONECT      N8     3 C6   C9   C11
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    4 N8   H11 H11A H11B
CONECT      O17    2 C5   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N27
CONECT      C22    3 C21  C23  F34
CONECT      C23    3 C18  C22  H23
CONECT      N27    3 C21  C28 HN27
CONECT      C28    3 N27  N29  O31
CONECT      N29    3 C28  C30 HN29
CONECT      C30    3 N29  C35  C39
CONECT      O31    1 C28
CONECT      F34    1 C22
CONECT      C35    3 C30  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C44
CONECT      C39    3 C30  C38  H39
CONECT      C44    4 C38  F45  F46  F47
CONECT      F45    1 C44
CONECT      F46    1 C44
CONECT      F47    1 C44
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     HN29    1 N29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
END   
HET    42Q             47
HETNAM     42Q 1-{2-fluoro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-y
HETNAM   2 42Q l)oxy]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      42Q    C21 H15 F4 N5 O2

RESIDUE   42Z     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   N13
CONECT      CL3    1 C6
CONECT      C4     3 C3   C5   H4
CONECT      CL4    1 C5
CONECT      C5     3 C4   CL4  C6
CONECT      C6     3 C1   CL3  C5
CONECT      N13    3 C3   C14 HN13
CONECT      C14    3 N13  N15  C24
CONECT      N15    2 C2   C14
CONECT      C24    3 C14  N26  O34
CONECT      N26    3 C24  C43 HN26
CONECT      C28    3 O30  O32  C43
CONECT      O30    2 C28 HO30
CONECT      O32    1 C28
CONECT      O34    1 C24
CONECT      C43    4 N26  C28  H43 H43A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     HN26    1 N26
CONECT     HO30    1 O30
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN13    1 N13
END   
HET    42Z             25
HETNAM     42Z N-[(5,6-dichloro-1H-benzimidazol-2-yl)carbonyl]glycine
FORMUL      42Z    C10 H7 Cl2 N3 O3

RESIDUE   430     46
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03  C21  H02
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C17
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  N07  S16
CONECT      N07    3 C06  C08  C15
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N07  C10  C14
CONECT      S16    2 C06  C17
CONECT      C17    3 C04  S16  C18
CONECT      C18    3 C17  N19  O20
CONECT      N19    3 C18 H191 H192
CONECT      O20    1 C18
CONECT      C21    3 C02  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F28  F29  F30
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    430             46
HETNAM     430 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)
HETNAM   2 430 phenyl]ethoxy}thiophene-2-carboxamide
FORMUL      430    C21 H16 F3 N3 O2 S1

RESIDUE   431     30
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAN  CAF
CONECT      CAN    3 CAE  CAQ  H2
CONECT      CAQ    3 CAN  CAR  H3
CONECT      CAR    3 CAQ  CAO  H4
CONECT      CAO    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAO  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAK  H6
CONECT      CAK    3 CAI  CAM  H7
CONECT      CAM    3 CAK  CAP  CAL
CONECT      CAP    4 CAM  H8   H9   H10
CONECT      CAL    3 CAM  CAJ  H11
CONECT      CAJ    3 CAG  CAL  H12
CONECT      H1     1 CAB
CONECT      H2     1 CAN
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAO
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
END   
HET    431             30
HETSYN     431 4'-methylflavone
HETNAM     431 2-(4-methylphenyl)-4H-chromen-4-one
FORMUL      431    C16 H12 O2

RESIDUE   433     66
CONECT      C1A    3 O1C  O1B  C1D
CONECT      O1C    1 C1A
CONECT      O1B    2 C1A HOB1
CONECT      C1D    4 C1A  C1X  C1Y  O1E
CONECT      C1X    4 C1D H1X1 H1X2 H1X3
CONECT      C1Y    4 C1D H1Y1 H1Y2 H1Y3
CONECT      O1E    2 C1D  C1F
CONECT      C1F    3 O1E  C1G  C1H
CONECT      C1G    3 C1F  C1I H1G1
CONECT      C1I    3 C1G  C1K H1I1
CONECT      C1K    3 C1I  C1J  C1L
CONECT      C1J    3 C1K  C1H H1J1
CONECT      C1H    3 C1F  C1J H1H1
CONECT      C1L    4 C1K  C1M H1L1 H1L2
CONECT      C1M    4 C1L  C1N H1M1 H1M2
CONECT      C1N    4 C1M  N2B H1N1 H1N2
CONECT      N2B    3 C1N  C2C  C2A
CONECT      C2C    4 N2B  C2D H2C1 H2C2
CONECT      C2A    3 N2B  O2A  N3A
CONECT      O2A    1 C2A
CONECT      N3A    3 C2A  C3B HN31
CONECT      C3B    3 N3A  C3C  C3D
CONECT      C3C    3 C3B  C3E H3C1
CONECT      C3E    3 C3C  C3G H3E1
CONECT      C3G    3 C3E  C3F H3G1
CONECT      C3F    3 C3G CL3F  C3D
CONECT     CL3F    1 C3F
CONECT      C3D    3 C3B  C3F CL3D
CONECT     CL3D    1 C3D
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    3 C2D  C2F  C2G
CONECT      C2F    3 C2E CL2F  C2H
CONECT     CL2F    1 C2F
CONECT      C2H    3 C2F  C2J H2H1
CONECT      C2J    3 C2H  C2I H2J1
CONECT      C2I    3 C2J  C2G H2I1
CONECT      C2G    3 C2E  C2I  F2G
CONECT      F2G    1 C2G
CONECT     HOB1    1 O1B
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H1X3    1 C1X
CONECT     H1Y1    1 C1Y
CONECT     H1Y2    1 C1Y
CONECT     H1Y3    1 C1Y
CONECT     H1G1    1 C1G
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1H1    1 C1H
CONECT     H1L1    1 C1L
CONECT     H1L2    1 C1L
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HN31    1 N3A
CONECT     H3C1    1 C3C
CONECT     H3E1    1 C3E
CONECT     H3G1    1 C3G
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2H1    1 C2H
CONECT     H2J1    1 C2J
CONECT     H2I1    1 C2I
END   
HET    433             66
HETSYN     433 GW2433
HETNAM     433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2,3-
HETNAM   2 433 DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL-PROP
HETNAM   3 433 IONIC ACID
FORMUL      433    C28 H28 Cl3 F1 N2 O4

RESIDUE   434     60
CONECT      C1     4 C2   O4   C8   H1
CONECT      C2     3 C1   C49  C57
CONECT      O4     2 C1   C5
CONECT      C5     4 O4   C6   C10  C13
CONECT      C6     4 C5   C8   C24  H6
CONECT      C8     4 C1   C6   C28  H8
CONECT      C10    3 C5   C11  O12
CONECT      C11    3 C10  C15  C23
CONECT      O12    1 C10
CONECT      C13    3 C5   O14  C23
CONECT      O14    1 C13
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C19  C3
CONECT      C19    3 C17  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C11  C13  C21
CONECT      C24    3 C6   O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  H26
CONECT      C28    3 C8   O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  H30
CONECT      C31    3 N30  C33  C41
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C35  C38  C39
CONECT      C38    3 C37  N43  C47
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C31  C39  H41
CONECT      N43    2 C38  N44
CONECT      N44    2 N43  S46
CONECT      S46    2 N44  C47
CONECT      C47    3 C38  S46  H47
CONECT      C49    3 C2   C51  H49
CONECT      C51    3 C49  C53  CL1
CONECT      C53    3 C51  C55  CL2
CONECT      C55    3 C53  C57  H55
CONECT      C57    3 C2   C55  H57
CONECT      C3     4 C17  H31  H32 H33A
CONECT      CL1    1 C51
CONECT      CL2    1 C53
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 O26
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H33A    1 C3
END   
HET    434             60
HETSYN     434 BILH 434
HETNAM     434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)-AM
HETNAM   2 434 INO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]-TETRAHYDROFURAN-
HETNAM   3 434 2,2'-5-METHYL-INDAN-1,3-DIONE]
FORMUL      434    C29 H19 Cl2 N3 O6 S1

RESIDUE   437     57
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   C31
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 H261
CONECT      C11    3 N10  C12  N19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N18
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      N18    2 C13  N19
CONECT      N19    3 C11  N18  C20
CONECT      C20    3 N19  C21  C22
CONECT      C21    3 C20  C26  H21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24  O27  H25 H25A
CONECT      C26    3 C21  C24  H26
CONECT      O27    2 C25 HO27
CONECT      C28    3 C5   C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C4   C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H261    1 N10
END   
HET    437             57
HETNAM     437 1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-
HETNAM   2 437 5-yl}-3-naphthalen-1-ylurea
FORMUL      437    C25 H26 N4 O2

RESIDUE   438     79
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C7   H2   H2A
CONECT      C3     3 C4   C8   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C11  C17
CONECT      N16    2 C17  C21
CONECT      C17    3 O15  N16  C18
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20  N23
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 N16  C20  O25
CONECT      F22    1 C18
CONECT      N23    3 C19  C38  C41
CONECT      F24    1 C20
CONECT      O25    2 C21  C26
CONECT      C26    3 O25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  C30
CONECT      N29    3 C28  C36  C37
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  C33
CONECT      C33    3 C32  O34  O35
CONECT      O34    2 C33  H35
CONECT      O35    1 C33
CONECT      C36    4 N29  H36 H36A H36B
CONECT      C37    4 N29  H37 H37A H37B
CONECT      C38    4 N23  C39  H38 H38A
CONECT      C39    4 C38  C40  N42  H39
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 N23  C40  H41 H41A
CONECT      N42    3 C39  C43  C44
CONECT      C43    4 N42  H43 H43A H43B
CONECT      C44    4 N42  H44 H44A H44B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H35    1 O34
END   
HET    438             79
HETNAM     438 2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(d
HETNAM   2 438 imethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)
HETNAM   3 438 oxy]-4-(dimethylamino)benzoic acid
FORMUL      438    C33 H35 F2 N5 O4

RESIDUE   439     59
CONECT      O3     1 C25
CONECT      C25    3 O3   N2   C14
CONECT      N2     3 C25  C8   C12
CONECT      C8     3 N2   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   C3
CONECT      C6     3 C7   C11  C5
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C11  C4   N1   H3
CONECT      N1     3 C3   C2   C1
CONECT      C2     4 N1  H21C H22C H23C
CONECT      C1     4 N1  H11C H12C H13C
CONECT      C14    4 C25  C13  N3   H14
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N2   C13 H121 H122
CONECT      N3     3 C14  S1   HA
CONECT      S1     4 N3   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C24    3 C15  C23  H24
CONECT      C23    3 C24  C18  C22
CONECT      C18    3 C23  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  CL1  C19
CONECT      CL1    1 C20
CONECT      C19    3 C18  C20  H19
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HA     1 N3
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    439             59
HETNAM     439 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-
HETNAM   2 439 1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFO
HETNAM   3 439 NAMIDE
FORMUL      439    C25 H26 Cl1 N3 O3 S1

RESIDUE   43A     41
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   H91  H92  H93
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C17  H16
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C13  C17  C20
CONECT      O19    1 C17
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  N22  C25
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  H25
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    43A             41
HETNAM     43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2-YLMET
HETNAM   2 43A HYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      43A    C20 H16 N2 O3

RESIDUE   43B     78
CONECT      C8     4 C9   C4   HD1  HD2
CONECT      C9     4 C8   C10  HE1  HE2
CONECT      C10    3 C9   S11  N14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C18
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C10  C13
CONECT      C15    3 C13  C16  HF
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  HG
CONECT      C18    3 C12  C17  HH
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  HI1
CONECT      C21    3 C20  C22  HJ1
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  HJ2
CONECT      C24    3 C19  C23  HI2
CONECT      C25    3 C22  N26  O29
CONECT      N26    3 C25  S27  H26
CONECT      S27    4 N26  C28  O30  O31
CONECT      C28    3 S27  C32  C36
CONECT      O29    1 C25
CONECT      O30    1 S27
CONECT      O31    1 S27
CONECT      C32    3 C28  C33  HK
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C33  C35  N40
CONECT      C35    3 C34  C36  HL
CONECT      C36    3 C28  C35  HM
CONECT      N37    3 C33  O38  O39
CONECT      O38    1 N37
CONECT      O39    1 N37
CONECT      N40    3 C34  C41  H40
CONECT      C41    4 N40  C42  HN1  HN2
CONECT      C42    4 C41  S43  HO1  HO2
CONECT      S43    2 C42  C44
CONECT      C44    3 S43  C45  C49
CONECT      C45    3 C44  C46  HP1
CONECT      C46    3 C45  C47  HQ1
CONECT      C47    3 C46  C48  HR
CONECT      C48    3 C47  C49  HQ2
CONECT      C49    3 C44  C48  HP2
CONECT      C1     3 C2   C6   HA
CONECT      C2     3 C1   C3   HB1
CONECT      C3     3 C2   C4   HC1
CONECT      C4     3 C8   C3   C5
CONECT      C5     3 C4   C6   HC2
CONECT      C6     3 C1   C5   HB2
CONECT      HD1    1 C8
CONECT      HD2    1 C8
CONECT      HE1    1 C9
CONECT      HE2    1 C9
CONECT      HF     1 C15
CONECT      HG     1 C17
CONECT      HH     1 C18
CONECT      HI1    1 C20
CONECT      HJ1    1 C21
CONECT      HJ2    1 C23
CONECT      HI2    1 C24
CONECT      H26    1 N26
CONECT      HK     1 C32
CONECT      HL     1 C35
CONECT      HM     1 C36
CONECT      H40    1 N40
CONECT      HN1    1 C41
CONECT      HN2    1 C41
CONECT      HO1    1 C42
CONECT      HO2    1 C42
CONECT      HP1    1 C45
CONECT      HQ1    1 C46
CONECT      HR     1 C47
CONECT      HQ2    1 C48
CONECT      HP2    1 C49
CONECT      HA     1 C1
CONECT      HB1    1 C2
CONECT      HC1    1 C3
CONECT      HC2    1 C5
CONECT      HB2    1 C6
END   
HET    43B             78
HETNAM     43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]B
HETNAM   2 43B ENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFON
HETNAM   3 43B AMIDE
FORMUL      43B    C36 H30 N4 O5 S3

RESIDUE   43E     39
CONECT      CAH    3 CAS  CAU  H1
CONECT      CAS    3 CAH  CLB  CAG
CONECT      CLB    1 CAS
CONECT      CAG    3 CAS  CAT  H2
CONECT      CAT    3 CAG  CLC  CAI
CONECT      CLC    1 CAT
CONECT      CAI    3 CAT  CAU  H3
CONECT      CAU    3 CAH  CAI  CAM
CONECT      CAM    4 CAU  NAN  H4   H5
CONECT      NAN    3 CAM  CAK  H6
CONECT      CAK    4 NAN  CAJ  H8   H9
CONECT      CAJ    4 CAK  CAL  H10  H11
CONECT      CAL    4 CAJ  NAO  H12  H13
CONECT      NAO    3 CAL  CAR  H14
CONECT      CAR    3 NAO  OAA  NAP
CONECT      OAA    1 CAR
CONECT      NAP    3 CAR  CAV  H15
CONECT      CAV    3 NAP  CAE  CAF
CONECT      CAE    3 CAV  CAD  H16
CONECT      CAD    3 CAE  SAQ  H17
CONECT      SAQ    2 CAD  CAF
CONECT      CAF    3 CAV  SAQ  H18
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 NAN
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 NAO
CONECT      H15    1 NAP
CONECT      H16    1 CAE
CONECT      H17    1 CAD
CONECT      H18    1 CAF
END   
HET    43E             39
HETNAM     43E 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-yl
HETNAM   2 43E urea
FORMUL      43E    C15 H17 Cl2 N3 O1 S1

RESIDUE   43F     30
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   CL1 H141 H142
CONECT      CL1    1 C14
CONECT      CL2    1 C11
CONECT      CL3    1 C9
CONECT      O18    2 C2   CAA
CONECT      CAA    4 O18 HAA1 HAA2 HAA3
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    43F             30
HETNAM     43F 2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZE
HETNAM   2 43F NE
FORMUL      43F    C14 H11 Cl3 O2

RESIDUE   43M     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C7   C4
CONECT      C7     4 C3   H71  H72  H73
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C2
CONECT      O1     2 C5   HO1
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    43M             16
HETNAM     43M 4-CHLORO-3-METHYLPHENOL
FORMUL      43M    C7 H7 Cl1 O1

RESIDUE   43P     34
CONECT      OAQ    2 CAF  HAQ
CONECT      CAF    3 OAQ  CAJ  CAC
CONECT      CAJ    3 CAF  CAL  HAJ
CONECT      CAL    3 CAJ  OAR  CAM
CONECT      OAR    2 CAL  HAR
CONECT      CAM    3 CAL  CAS  CAG
CONECT      CAS    4 CAM  CAT HAS1 HAS2
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      CAG    3 CAM  CAC  HAG
CONECT      CAC    3 CAF  CAG  CAB
CONECT      CAB    3 CAC  NAE  CAA
CONECT      NAE    2 CAB  NAI
CONECT      NAI    3 NAE  CAK  HAI
CONECT      CAK    3 NAI  CAA  HAK
CONECT      CAA    3 CAB  CAK  CAD
CONECT      CAD    3 CAA  CAP  NAH
CONECT      CAP    3 CAD  NAN  HAP
CONECT      NAN    3 CAP  CAO  HAN
CONECT      CAO    3 NAN  NAH  HAO
CONECT      NAH    2 CAD  CAO
CONECT      HAQ    1 OAQ
CONECT      HAJ    1 CAJ
CONECT      HAR    1 OAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAG    1 CAG
CONECT      HAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAN    1 NAN
CONECT      HAO    1 CAO
END   
HET    43P             34
HETNAM     43P 4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1
HETNAM   2 43P H-PYRAZOLE
FORMUL      43P    C14 H14 N4 O2

RESIDUE   440     34
CONECT      C      3 C1   C4   H'
CONECT      C1     3 C    C9   H1
CONECT      C2     3 C3   C9   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C    C3   O
CONECT      O      2 C4   C5
CONECT      C5     4 O    C8   H51  H52
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     2 C6   C8
CONECT      C8     2 C5   C7
CONECT      C9     3 C1   C2   S
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      S      4 C9   O1   O2   C10
CONECT      C10    4 S    C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  S1  H121 H122
CONECT      S1     2 C12  H1A
CONECT      H'     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 S1
END   
HET    440             34
HETNAM     440 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
FORMUL      440    C13 H16 O3 S2

RESIDUE   442     54
CONECT      O3     2 C8   HO3
CONECT      C8     4 O3   O2   C7   H8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   BR2  C2
CONECT      BR2    1 C3
CONECT      C2     3 C3   C1   O4
CONECT      C1     3 C6   C2   BR1
CONECT      BR1    1 C1
CONECT      O4     2 C2   C11
CONECT      C11    3 O4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  O
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O      2 C14  HO
CONECT      C17    4 C13  O1   N28  H17
CONECT      O1     2 C17  HO1
CONECT      N28    3 C17  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO     1 O
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    442             54
HETSYN     442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)
HETSYN   2 442 -PHENYL]-ACETIC ACID
HETNAM     442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)A
HETNAM   2 442 MINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
FORMUL      442    C23 H23 Br2 N1 O5

RESIDUE   443     58
CONECT      C4     4 C2   S5   H4   H4A
CONECT      C8     3 S5   C9   C18
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C15  C12 CL14
CONECT      C15    3 C13  C16  H15
CONECT      C17    3 C11  C16  C18
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C24    4 C23  C25  N27  H24
CONECT      C26    4 N21  C25  H26 H26A
CONECT      C28    4 N27  C29  H28 H28A
CONECT      O1     2 C2   HO1
CONECT      C2     4 C4   O1   C19  H2
CONECT      S5     4 C4   C8   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C13  C11  H12
CONECT     CL14    1 C13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C8   C17  H18
CONECT      C19    3 C2   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C22  C26  C19
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      N27    3 C24  C28  C32
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      N31    3 C30  C32 HN31
CONECT      C32    3 N27  N31  O33
CONECT      O33    1 C32
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN31    1 N31
END   
HET    443             58
HETNAM     443 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydr
HETNAM   2 443 oxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-o
HETNAM   3 443 ne
FORMUL      443    C22 H26 Cl1 N3 O5 S1

RESIDUE   444     43
CONECT      O13    1 S12
CONECT      S12    4 O13  O14  C01  N15
CONECT      O14    1 S12
CONECT      C01    3 S12  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N15    3 S12  C16  C23
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      C23    3 N15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  C33
CONECT      C33    4 C26  C34  O42  C38
CONECT      C34    4 C33  F36  F37  F35
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      F35    1 C34
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H42    1 O42
END   
HET    444             43
HETNAM     444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROX
HETNAM   2 444 Y-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
FORMUL      444    C17 H12 F9 N1 O3 S1

RESIDUE   445     41
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  N2
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    445             41
HETNAM     445 N-[oxo(phenylamino)acetyl]-beta-D-glucopyranosylamine
FORMUL      445    C14 H18 N2 O7

RESIDUE   446     60
CONECT      C4     3 C5   C13  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C15  C3   C11
CONECT      N12    3 C13  C11  C16
CONECT      C13    3 C4   N12  O24
CONECT      C15    3 C10  C28  C32
CONECT      C17    3 C11  O18  O23
CONECT      C28    3 C15  C29  H28
CONECT      C1     3 C6   C2  BR14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      C11    3 C10  N12  C17
CONECT     BR14    1 C1
CONECT      C16    4 N12  C25  H16 H16A
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O23    1 C17
CONECT      O24    1 C13
CONECT      C25    3 C16  C38  C42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C15  C31  H32
CONECT      C38    3 C25  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  N47
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C25  C41  H42
CONECT      N47    3 C40  C48 HN47
CONECT      C48    3 N47  C49  O56
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C53  H50 H50A
CONECT      C53    3 C50  O57  O58
CONECT      O56    1 C48
CONECT      O57    1 C53
CONECT      O58    2 C53 HO58
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H28    1 C28
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN47    1 N47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     HO58    1 O58
END   
HET    446             60
HETNAM     446 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoqu
HETNAM   2 446 inolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid
FORMUL      446    C28 H23 Br1 N2 O6

RESIDUE   447     69
CONECT      CAT    4 CAQ  NBL HAT1 HAT2
CONECT      CAQ    4 CAT  OBA HAQ1 HAQ2
CONECT      OBA    2 CAQ  CAR
CONECT      CAR    4 OBA  CAU HAR1 HAR2
CONECT      CAU    4 CAR  NBL HAU1 HAU2
CONECT      NBL    3 CAT  CAU  CAS
CONECT      CAS    4 NBL  CAO HAS1 HAS2
CONECT      CAO    4 CAS  CAP HAO1 HAO2
CONECT      CAP    4 CAO  OBB HAP1 HAP2
CONECT      OBB    2 CAP  CBH
CONECT      CBH    3 OBB  CAM  CBG
CONECT      CAM    3 CBH  C4   HAM
CONECT      CBG    3 CBH  OAZ  CAN
CONECT      OAZ    2 CBG  CAA
CONECT      CAA    4 OAZ HAA1 HAA2 HAA3
CONECT      CAN    3 CBG  C5   HAN
CONECT      C5     3 CAN  C4   C6
CONECT      C4     3 CAM  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAY
CONECT      NAY    3 C6   CBE  HAY
CONECT      CBE    3 NAY  CAK  CAJ
CONECT      CAK    3 CBE  CAI  HAK
CONECT      CAI    3 CAK  CBD  HAI
CONECT      CAJ    3 CBE  CAH  HAJ
CONECT      CAH    3 CAJ  CBD  HAH
CONECT      CBD    3 CAI  CAH  NAX
CONECT      NAX    3 CBD  CBC  HAX
CONECT      CBC    3 NAX  OAB  CBF
CONECT      OAB    1 CBC
CONECT      CBF    3 CBC  CAF  CAG
CONECT      CAF    3 CBF  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CBF  CAE  HAG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H2     1 C2
CONECT      HAY    1 NAY
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
END   
HET    447             69
HETNAM     447 N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-
HETNAM   2 447 4-yl]amino}phenyl)benzamide
FORMUL      447    C29 H31 N5 O4

RESIDUE   448     46
CONECT      F9     1 C6
CONECT      C6     3 F9   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   F10  C3
CONECT      F10    1 C2
CONECT      C5     3 C6   F8   C4
CONECT      F8     1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C11
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  N20  C15  H12
CONECT      N20    3 C12 H201 H202
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O22  N19
CONECT      O22    1 C16
CONECT      N19    3 C16  C25  C29
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 N19  C34  C28  H29
CONECT      C34    4 C29 H341 H342 H343
CONECT      C28    3 C29  N27  N41
CONECT      N27    3 C26  C28  N39
CONECT      N39    2 N27  C40
CONECT      N41    2 C28  C40
CONECT      C40    3 N39  N41  C41
CONECT      C41    4 C40  F29  F27  F28
CONECT      F29    1 C41
CONECT      F27    1 C41
CONECT      F28    1 C41
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    448             46
HETNAM     448 (2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1
HETNAM   2 448 ,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TR
HETNAM   3 448 IFLUOROPHENYL)BUTAN-2-AMINE
FORMUL      448    C17 H17 F6 N5 O1

RESIDUE   44A     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCN
CONECT      OAL    1 CCC
CONECT      OAN    2 CCK HOAN
CONECT      OAO    2 CCL HOAO
CONECT      OBV    2 CCM  CCN
CONECT      CCC    3 OAL  CCM  O5
CONECT      CCK    4 OAN  CCL  CCM  HCK
CONECT      CCL    4 OAO  CCK  CCN  HCL
CONECT      CCM    4 OBV  CCC  CCK  HCM
CONECT      CCN    4 N9   OBV  CCL  HCN
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      O5     2 CCC  H11
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT      H11    1 O5
END   
HET    44A             31
HETNAM     44A 9-beta-D-ribofuranuronosyl-9H-purin-6-amine
FORMUL      44A    C10 H11 N5 O5

RESIDUE   44B     30
CONECT      F35    1 C34
CONECT      C34    4 F35  F37  F36  C33
CONECT      F37    1 C34
CONECT      F36    1 C34
CONECT      C33    4 C34  O42  C38  C26
CONECT      O42    2 C33  H42
CONECT      C38    4 C33  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C26    3 C33  C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C23  H28
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  N15
CONECT      N15    3 C23  C16  H15
CONECT      C16    4 N15  C19 H161 H162
CONECT      C19    4 C16  F22  F21  F20
CONECT      F22    1 C19
CONECT      F21    1 C19
CONECT      F20    1 C19
CONECT      H42    1 O42
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    44B             30
HETNAM     44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMIN
HETNAM   2 44B O]PHENYL}PROPAN-2-OL
FORMUL      44B    C11 H8 F9 N1 O1

RESIDUE   44C     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C13
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C6   O14  O15
CONECT      O14    2 C13  H14
CONECT      O15    1 C13
CONECT      O16    2 C10  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  C20 H181 H182
CONECT      C19    4 C20  O21 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    2 C19  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C25  C29  H28
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H37    1 O37
END   
HET    44C             64
HETNAM     44C 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-B
HETNAM   2 44C IPHENYL-4-CARBOXYLIC ACID
FORMUL      44C    C30 H27 N1 O6

RESIDUE   44D     83
CONECT      C1     3 C2   C15  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C16  HC4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   HC7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1B
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14  H14
CONECT      C1B    4 O7   C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  C4B  O3'  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6'1 H6'2 H6'3
CONECT      O3'    2 C3B H3'O
CONECT      O4B    2 C4B  C1'
CONECT      O5B    2 C1B  C5B
CONECT      C1'    4 O4B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  H2B  H2D
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  H6B  H6D  H6E
CONECT      O4'    2 C4' H4'O
CONECT      O5'    2 C1'  C5'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H11    1 O11
CONECT      H14    1 O14
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H6'3    1 C6B
CONECT     H3'O    1 O3'
CONECT      H1'    1 C1'
CONECT      H2B    1 C2'
CONECT      H2D    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6B    1 C6'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    44D             83
HETSYN     44D 4'-(O-ALPHA-L-DAUNOSAMINYL)-4-DEMETHOXYDOXORUBICIN
HETNAM     44D 7-[5-(4-AMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLO
HETNAM   2 44D XY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6,9,11
HETNAM   3 44D -TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10-TETRAHYDRO-NA
HETNAM   4 44D PHTHACENE-5,12-DIONE
FORMUL      44D    C32 H37 N1 O13

RESIDUE   44F     43
CONECT      CAA    4 OAQ  H1   H2   H3
CONECT      OAQ    2 CAA  CAW
CONECT      CAW    3 OAQ  CAI  CAH
CONECT      CAI    3 CAW  CAU  H4
CONECT      CAH    3 CAW  CAT  H5
CONECT      CAT    3 CAH  CLC  CAG
CONECT      CLC    1 CAT
CONECT      CAG    3 CAT  CAU  H6
CONECT      CAU    3 CAI  CAG  CAM
CONECT      CAM    4 CAU  NAN  H7   H8
CONECT      NAN    3 CAM  CAK  H9
CONECT      CAK    4 NAN  CAJ  H11  H12
CONECT      CAJ    4 CAK  CAL  H13  H14
CONECT      CAL    4 CAJ  NAO  H15  H16
CONECT      NAO    3 CAL  CAS  H17
CONECT      CAS    3 NAO  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAV  H18
CONECT      CAV    3 NAP  CAE  CAF
CONECT      CAE    3 CAV  CAD  H19
CONECT      CAD    3 CAE  SAR  H20
CONECT      SAR    2 CAD  CAF
CONECT      CAF    3 CAV  SAR  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAG
CONECT      H7     1 CAM
CONECT      H8     1 CAM
CONECT      H9     1 NAN
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAJ
CONECT      H14    1 CAJ
CONECT      H15    1 CAL
CONECT      H16    1 CAL
CONECT      H17    1 NAO
CONECT      H18    1 NAP
CONECT      H19    1 CAE
CONECT      H20    1 CAD
CONECT      H21    1 CAF
END   
HET    44F             43
HETNAM     44F 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophe
HETNAM   2 44F n-3-ylurea
FORMUL      44F    C16 H20 Cl1 N3 O2 S1

RESIDUE   44P     41
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN3    1 N3
END   
HET    44P             41
HETNAM     44P 5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]URIDINE
FORMUL      44P    C10 H16 N2 O11 P2

RESIDUE   44U     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C7     4 C9   C5   N12  H7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      C13    3 C15  N12  O14
CONECT      C15    4 C13  C17  N30  H15
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C17  C25  C29
CONECT      C27    3 C26  C28  H27
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C7   N4   O6
CONECT      O6     1 C5
CONECT      N12    3 C7   C11  C13
CONECT      O14    1 C13
CONECT      C17    4 C15  C24  C18  H17
CONECT      C18    3 C19  C17  C23
CONECT      C23    3 C22  C18  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C15 HN30 HN3A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    44U             57
HETNAM     44U beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
FORMUL      44U    C23 H29 N3 O2

RESIDUE   450     78
CONECT      C1     4 O1   N2   N7   H1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      N7     3 C1   C6   C7
CONECT      C7     4 N7   C70 H71A  H72
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    450             78
HETSYN     450 DMP450
HETNAM     450 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 450 S(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENY
HETNAM   3 450 LMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      450    C33 H38 N4 O3

RESIDUE   451     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O22
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C23
CONECT      C15    3 C14  O16  C26
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  O19  H18 H18A
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C4   C21
CONECT      C23    3 C14  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C15  C25  H26
CONECT      N27    3 C2   C28 HN27
CONECT      C28    3 N27  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28  H30 H30A H30B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    451             57
HETSYN     451 N-(Dibenzo-18-crown-6-ether)-acetamide
HETNAM     451 N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,
HETNAM   2 451 13,16]hexaoxacyclooctadecin-2-yl)acetamide
FORMUL      451    C22 H27 N1 O7

RESIDUE   452     39
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O3   O4
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      CL1    1 C6
CONECT      F1     1 C5
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO3    1 O3
END   
HET    452             39
HETNAM     452 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BE
HETNAM   2 452 NZOIC ACID
FORMUL      452    C17 H14 Cl1 F1 N2 O4

RESIDUE   454     40
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C11  C12
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C7   C12
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 C12  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N3   C4   C8   C13
CONECT      C8     3 N1   N2   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    3 N2   N3   N4
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    454             40
HETNAM     454 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-
HETNAM   2 454 6-amine
FORMUL      454    C18 H18 N4

RESIDUE   455     57
CONECT      S1     4 N4   O17  O18  N29
CONECT      C2     4 C3   C5   C9   H2
CONECT      C3     4 C2   C7   C8   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O20
CONECT      N6     3 C10  C11  C19
CONECT      C7     3 C3   N14  O21
CONECT      C8     4 C3   N4  H81C H82C
CONECT      C9     4 C2   N4  H91C H92C
CONECT      C10    3 N6   C22  O23
CONECT      C11    3 N6   C13  C24
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C28  H14
CONECT      C15    3 N12  C16  C25
CONECT      C16    3 C13  C15  F30
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 N6   C26  H19
CONECT      O20    1 C5
CONECT      O21    1 C7
CONECT      C22    3 C10  C27  H22
CONECT      O23    1 C10
CONECT      C24    3 C11  C25  H24
CONECT      C25    3 C15  C24  H25
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N14  C33  C34
CONECT      N29    3 S1  H291 H292
CONECT      F30    1 C16
CONECT      C31    3 CL   C35  C36
CONECT      CL     1 C31
CONECT      C33    3 C28  C36  H33
CONECT      C34    3 C28  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  C33  H36
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    455             57
HETNAM     455 (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3
HETNAM   2 455 -[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYR
HETNAM   3 455 IDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      455    C23 H21 Cl1 F1 N5 O5 S1

RESIDUE   458     39
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAL HAP1 HAP2
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    458             39
HETNAM     458 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3
HETNAM   2 458 .3.1]NON-7-EN-2-YL]PHENOL
FORMUL      458    C16 H20 O3

RESIDUE   459     44
CONECT      CAT    4 CAK HAT1 HAT2 HAT3
CONECT      CAK    4 CAT  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAN  CAI  HAJ
CONECT      CAN    4 CAJ  CAQ  CAP  HAN
CONECT      CAQ    4 CAN HAQ1 HAQ2 HAQ3
CONECT      CAP    4 CAN  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAL HAO1 HAO2
CONECT      CAL    4 CAK  CAO  CAR  CAM
CONECT      CAR    4 CAL  OAS HAR1 HAR2
CONECT      OAS    2 CAR  HAS
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 OAS
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    459             44
HETNAM     459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABI
HETNAM   2 459 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      459    C17 H24 O3

RESIDUE   45B     72
CONECT      CL1    1 C13
CONECT      C13    3 CL1  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N1
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O2   C6
CONECT      O2     1 C7
CONECT      C6     3 C7   C4   C14
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C2   H15
CONECT      C2     3 C3   C15  N5
CONECT      N5     3 C2   C1   HN5
CONECT      C1     3 N5   N6   C16
CONECT      N6     2 C1   C5
CONECT      C16    3 C1   F4   C17
CONECT      F4     1 C16
CONECT      C17    3 C16  N4   H17
CONECT      N4     2 C17  C5
CONECT      C5     3 N6   N4   N8
CONECT      N8     3 C5   C    HN8
CONECT      C      3 N8   C30  C18
CONECT      C30    3 C    C29  H30
CONECT      C29    3 C30  C20  H29
CONECT      C20    3 C29  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C    C19  H18
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O1   N
CONECT      O1     1 C22
CONECT      N      3 C22  C28  C23
CONECT      C28    4 N    C27  H28 H28A
CONECT      C27    4 C28  N2   H27 H27A
CONECT      N2     3 C27  C24  C25
CONECT      C24    4 N2   C23  H24 H24A
CONECT      C23    4 N    C24  H23 H23A
CONECT      C25    3 N2   O3   C26
CONECT      O3     1 C25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT      H17    1 C17
CONECT      HN8    1 N8
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    45B             72
HETNAM     45B 4-{[2-({4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]phenyl
HETNAM   2 45B }amino)-5-fluoropyrimidin-4-yl]amino}-N-(2-chlorophenyl
HETNAM   3 45B )benzamide
FORMUL      45B    C31 H29 Cl1 F1 N7 O3

RESIDUE   45C     14
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL9
CONECT      C5     3 C4   C6  CL10
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      CL9    1 C4
CONECT     CL10    1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    45C             14
HETNAM     45C 4,5-dichlorobenzene-1,2-diol
FORMUL      45C    C6 H4 Cl2 O2

RESIDUE   45K     39
CONECT      N1     2 CAI  CAV
CONECT      N2     3 CAD  CAQ  H14
CONECT      N3     3 CAT  CAW  H1
CONECT      OAA    1 CAT
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      CAD    3 N2   CAU  H2
CONECT      CAE    3 CAF  CAQ  H3
CONECT      CAF    3 CAE  CAR  H4
CONECT      CAG    3 CAH  CAV  H5
CONECT      CAH    3 CAG  CAW  H6
CONECT      CAI    3 N1   SAP  H7
CONECT      CAJ    3 CAQ  CAS  H8
CONECT      CAK    4 CAR  SAZ  H9   H10
CONECT      CAL    4 CAS  SAZ  H11  H12
CONECT      SAP    2 CAI  CAX
CONECT      CAQ    3 N2   CAE  CAJ
CONECT      CAR    3 CAF  CAK  CAS
CONECT      CAS    3 CAJ  CAL  CAR
CONECT      CAT    3 N3   OAA  CAU
CONECT      CAU    3 CAD  CAT  CAY
CONECT      CAV    3 N1   CAG  CAX
CONECT      CAW    3 N3   CAH  CAY
CONECT      CAX    3 SAP  CAV  CAY
CONECT      CAY    3 CAU  CAW  CAX
CONECT      SAZ    4 OAB  OAC  CAK  CAL
CONECT      H1     1 N3
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H14    1 N2
END   
HET    45K             39
HETNAM     45K (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)
HETNAM   2 45K amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]i
HETNAM   3 45K ndol-7-one
FORMUL      45K    C18 H13 N3 O3 S2

RESIDUE   45P     42
CONECT      N1     3 C2   H30  H31
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   H32
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H34
CONECT      C14    3 C13  C15  H33
CONECT      C15    3 C14  C16  H36
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H35
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H37
CONECT      C21    4 N20  C22  H38  H39
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H42
CONECT      C24    3 C23  CL1  C26
CONECT      CL1    1 C24
CONECT      C26    3 C24  C27  H41
CONECT      C27    3 C26  CL2  C29
CONECT      CL2    1 C27
CONECT      C29    3 C22  C27  H40
CONECT      H30    1 N1
CONECT      H31    1 N1
CONECT      H32    1 O5
CONECT      H34    1 C13
CONECT      H33    1 C14
CONECT      H36    1 C15
CONECT      H35    1 C17
CONECT      H37    1 N20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H42    1 C23
CONECT      H41    1 C26
CONECT      H40    1 C29
END   
HET    45P             42
HETNAM     45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 45P YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
FORMUL      45P    C18 H13 Cl2 N7 O2

RESIDUE   45U     55
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   N1
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C45  H47 H47A
CONECT      C45    4 C44  C47  H45 H45A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N47  N46
CONECT      N47    2 C21 HN47
CONECT      N46    3 C21 HN46 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN47    1 N47
CONECT     HN46    1 N46
CONECT     HN4A    1 N46
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    45U             55
HETNAM     45U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)etha
HETNAM   2 45U noyl)pyrrolidine-2-carboxamide
FORMUL      45U    C20 H28 N4 O3

RESIDUE   460     37
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   C13
CONECT      N9     3 C8   N10  HN9
CONECT      N10    3 N9   C12  H10
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  N23
CONECT      N23    2 C14  C22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    460             37
HETSYN     460 NAPHTHYRIDINE INHIBITOR
HETNAM     460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL
HETNAM   2 460 ]-1,5-NAPHTHYRIDINE
FORMUL      460    C17 H15 N5

RESIDUE   461     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      S2     2 C1   C4
CONECT      C4     3 C3   S2   C5
CONECT      C5     3 C4   C6  H51C
CONECT      C6     3 C5   S1  H61C
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C50  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C50    3 C12  O3   N2
CONECT      O3     1 C50
CONECT      N2     3 C14  C50  C15
CONECT      C15    3 N2   C21  C22
CONECT      C21    3 C15  F1   C24
CONECT      F1     1 C21
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C24  C28
CONECT      C24    3 C21  C27  H24
CONECT      C28    4 C27  C7   N3   H28
CONECT      C7     4 C28 H71C H72C H73C
CONECT      N3     3 C28  C11  C10
CONECT      C11    4 N3  H111 H112 H113
CONECT      C10    4 N3  H101 H102 H103
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H61C    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    461             53
HETNAM     461 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIM
HETNAM   2 461 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]
HETNAM   3 461 ETHENESULFONAMIDE
FORMUL      461    C20 H23 Cl1 F1 N3 O3 S2

RESIDUE   462     51
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   O1   H31  H32
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  C13
CONECT      C11    3 C10  S1   H11
CONECT      S1     2 C11  C12
CONECT      C12    3 S1   C13  C17
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O2   N1
CONECT      O2     1 C15
CONECT      N1     3 C15  C16  HN1
CONECT      C16    3 N1   N2   N3
CONECT      N2     2 C16  HN2
CONECT      N3     3 C16 HN31 HN32
CONECT      C17    3 C12  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  CL1
CONECT      CL1    1 C22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    462             51
HETNAM     462 N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propo
HETNAM   2 462 xyphenyl)-3-thienyl]acetamide
FORMUL      462    C22 H22 Cl1 N3 O2 S1

RESIDUE   464     67
CONECT      C38    4 C39  N37 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N37 H421 H422
CONECT      N37    3 C38  C42  C36
CONECT      C36    4 N37  C35 H361 H362
CONECT      C35    4 C36  N33 H351 H352
CONECT      N33    3 C35  C31 HN33
CONECT      C31    3 N33  O32  C29
CONECT      O32    1 C31
CONECT      C29    3 C31  C30  C28
CONECT      C30    3 C29  C25  H30
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C23
CONECT      C23    3 C25  C24  C22
CONECT      C24    3 C23  C19  H24
CONECT      C22    3 C23  N20  H22
CONECT      N20    3 C22  C19 HN20
CONECT      C19    3 C24  N20  C18
CONECT      C18    4 C19  C4  H181 H182
CONECT      C4     3 C18  C6   C2
CONECT      C6     3 C4   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   C10
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N11
CONECT      N11    3 C8   C13 HN11
CONECT      C13    3 N11  O17  N14
CONECT      O17    1 C13
CONECT      N14    3 C13 H141 H142
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN33    1 N33
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     HN20    1 N20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    464             67
HETNAM     464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL}MET
HETNAM   2 464 HYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL)BENZAMIDE
FORMUL      464    C28 H30 N6 O3

RESIDUE   465     31
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   N17
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   N15
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C19
CONECT      N10    2 C3   C9
CONECT      N11    3 C1   C12  C14
CONECT      C12    3 C7   N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N11  H14 H14A H14B
CONECT      N15    3 C6  HN15 HN1A
CONECT      CL1    1 C5
CONECT      N17    2 C4   C18
CONECT      C18    3 N17  H18 H18A
CONECT      C19    3 C9   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19 HN21 HN2A
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    465             31
HETNAM     465 8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,
HETNAM   2 465 2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
FORMUL      465    C13 H10 Cl1 N5 O2

RESIDUE   468     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  C23
CONECT      C23    4 C16 H231 H232 H233
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    468             46
HETNAM     468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 468 OLIDINE-3-CARBOXAMIDE
FORMUL      468    C18 H23 Cl1 N2 O2

RESIDUE   469     66
CONECT      CAC    4 NBG  HAC HACA HACB
CONECT      NBG    3 CAC  CAD  CAV
CONECT      CAD    4 NBG  HAD HADA HADB
CONECT      CAV    3 NBG  OAG  CAU
CONECT      OAG    1 CAV
CONECT      CAU    3 CAV  OAF  CBB
CONECT      OAF    1 CAU
CONECT      CBB    3 CAU  CBC  CAQ
CONECT      CBC    3 CBB  CAP  CBD
CONECT      CAP    3 CBC  CBA  HAP
CONECT      CAQ    3 CBB  NBJ  HAQ
CONECT      NBJ    3 CAQ  CAE  CBD
CONECT      CAE    4 NBJ  HAE HAEA HAEB
CONECT      CBD    3 CBC  NBJ  CAO
CONECT      CAO    3 CBD  CAY  HAO
CONECT      CAY    3 CAO  CLA  CBA
CONECT      CLA    1 CAY
CONECT      CBA    3 CAP  CAY  CAW
CONECT      CAW    3 CBA  OAH  NBI
CONECT      OAH    1 CAW
CONECT      NBI    3 CAW  CBF  CAT
CONECT      CBF    4 NBI  CAS  CAB  HBF
CONECT      CAS    4 CBF  NBH  HAS HASA
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAT    4 NBI  CBE  HAT HATA
CONECT      CBE    4 CAT  CAA  NBH  HBE
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      NBH    3 CAS  CBE  CAR
CONECT      CAR    4 NBH  CAZ  HAR HARA
CONECT      CAZ    3 CAR  CAM  CAN
CONECT      CAM    3 CAZ  CAK  HAM
CONECT      CAK    3 CAM  CAX  HAK
CONECT      CAX    3 CAK  FAI  CAL
CONECT      FAI    1 CAX
CONECT      CAL    3 CAX  CAN  HAL
CONECT      CAN    3 CAZ  CAL  HAN
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAO    1 CAO
CONECT      HBF    1 CBF
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBE    1 CBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
END   
HET    469             66
HETNAM     469 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethyl
HETNAM   2 469 piperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-di
HETNAM   3 469 methyl-2-oxoacetamide
FORMUL      469    C27 H30 Cl1 F1 N4 O3

RESIDUE   46A     58
CONECT      N1     2 C23  C25
CONECT      C5     4 C6   N    H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  C18
CONECT      C28    3 C23  C27  H28
CONECT      C      4 C2   C31  H    HA
CONECT      C2     4 C    C3   H2   H2A
CONECT      C3     4 C2   N    H3   H3A
CONECT      N      3 C5   C3   C25
CONECT      C9     3 C8   C10  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C13  C17  C9
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  N19  N22
CONECT      N19    2 C18  N20
CONECT      N20    2 N19  N21
CONECT      N21    3 N20  N22  H27
CONECT      N22    2 C18  N21
CONECT      C23    3 N1   C28  C30
CONECT      C25    3 N1   N    N2
CONECT      N2     2 C25  C27
CONECT      C27    3 C28  N2   C29
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C23  H30 H30A H30B
CONECT      C31    4 C    H31 H31A H31B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H28    1 C28
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H27    1 N21
END   
HET    46A             58
HETNAM     46A N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-
HETNAM   2 46A 4-yl]methyl}pyrimidin-2-amine
FORMUL      46A    C24 H27 N7

RESIDUE   46B     46
CONECT      O19    2 C18  H19
CONECT      C18    3 O19  O20  C17
CONECT      O20    1 C18
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C13
CONECT      C13    3 O16  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C2
CONECT      C2     3 C10  N1   C3
CONECT      N1     2 C2   C9
CONECT      C9     3 N1   C8   N4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C3     3 C2   N4   N21
CONECT      N4     3 C9   C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C7   C5   BR1
CONECT      BR1    1 C6
CONECT      N21    3 C3   C22 H121
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      H19    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H121    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    46B             46
HETNAM     46B {4-[6-BROMO-3-(BUTYLAMINO)IMIDAZO[1,2-A]PYRIDIN-2-YL]PH
HETNAM   2 46B ENOXY}ACETIC ACID
FORMUL      46B    C19 H20 Br1 N3 O3

RESIDUE   46C     52
CONECT      C4     3 C5   C13  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C15  C3   C11
CONECT      N12    3 C13  C26  C11
CONECT      C13    3 C4   N12  O16
CONECT      C15    3 C10  C39  C43
CONECT      C17    3 C11  O18  C19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C26    4 N12  C27  H26 H26A
CONECT      C1     3 C6   C2  CL14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      C11    3 C10  N12  C17
CONECT     CL14    1 C1
CONECT      O16    1 C13
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C27    3 C26  C30  C34
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C49
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C27  C33  H34
CONECT      C39    3 C15  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C15  C42  H43
CONECT      C49    3 C32  O50  O51
CONECT      O50    1 C49
CONECT      O51    2 C49 HO51
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     HO51    1 O51
END   
HET    46C             52
HETNAM     46C 4-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2(1H
HETNAM   2 46C )-yl)methyl]benzoic acid
FORMUL      46C    C26 H20 Cl1 N1 O4

RESIDUE   46D     51
CONECT      O6A    2 C6   H6A
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    1 C6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   OP1  H4
CONECT      OP1    2 C4   CP1
CONECT      CP1    4 OP1  OP5  CP2  HP1
CONECT      OP5    2 CP1  CP5
CONECT      CP5    4 OP5  CP6  CP4  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OP6    2 CP6  CP7
CONECT      CP7    4 OP6  CP9  CP8  OP4
CONECT      CP9    3 CP7  OP7  OP8
CONECT      OP7    1 CP9
CONECT      OP8    2 CP9  HP8
CONECT      CP8    4 CP7 HP81 HP82 HP83
CONECT      OP4    2 CP7  CP4
CONECT      CP4    4 CP5  OP4  CP3  HP4
CONECT      CP3    4 CP4  OP3  CP2  HP3
CONECT      OP3    2 CP3  H6
CONECT      CP2    4 CP1  CP3  OP2  HP2
CONECT      OP2    2 CP2  H7
CONECT      O1     2 C1   HO1
CONECT      H6A    1 O6A
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HP1    1 CP1
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT      HP8    1 OP8
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP4    1 CP4
CONECT      HP3    1 CP3
CONECT      H6     1 OP3
CONECT      HP2    1 CP2
CONECT      H7     1 OP2
CONECT      HO1    1 O1
END   
HET    46D             51
HETSYN     46D 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-
HETSYN   2 46D D-GLUCURONIC ACID
HETNAM     46D (4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,
HETNAM   2 46D 6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-
HETNAM   3 46D 2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
FORMUL      46D    C15 H22 O14

RESIDUE   46F     62
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C23
CONECT      C12    3 C3   C4   O33
CONECT      C13    3 C5   C6   O34
CONECT      C14    3 C7   C8   S38
CONECT      C15    3 C9   N25  N27
CONECT      C16    3 C10  N26 CL39
CONECT      C17    3 C21  N29  O30
CONECT      C18    4 C19  N27  H18 H18A
CONECT      C19    4 C18  N28  H19 H19A
CONECT      C20    4 C21  N27  H20 H20A
CONECT      C21    4 C17  C20  N28  H21
CONECT      C22    4 O33  H22 H22A H22B
CONECT      C23    4 C11  N29  H23 H23A
CONECT      C24    4 O34  F35  F36  F37
CONECT      N25    2 C15  N26
CONECT      N26    2 C16  N25
CONECT      N27    3 C15  C18  C20
CONECT      N28    3 C19  C21  S38
CONECT      N29    3 C17  C23 HN29
CONECT      O30    1 C17
CONECT      O31    1 S38
CONECT      O32    1 S38
CONECT      O33    2 C12  C22
CONECT      O34    2 C13  C24
CONECT      F35    1 C24
CONECT      F36    1 C24
CONECT      F37    1 C24
CONECT      S38    4 C14  N28  O31  O32
CONECT     CL39    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN29    1 N29
END   
HET    46F             62
HETNAM     46F (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{
HETNAM   2 46F [4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carbo
HETNAM   3 46F xamide
FORMUL      46F    C24 H23 Cl1 F3 N5 O5 S1

RESIDUE   46K     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 S1   C2   HN1
CONECT      O1     1 C2
CONECT      S1     4 N1   O2   C3   O3
CONECT      C2     3 C1   N1   O1
CONECT      N2     3 C6   C7   HN2
CONECT      O2     1 S1
CONECT      S2     2 C14  C15
CONECT      C3     3 S1   C4   C18
CONECT      N3     3 C9   C10  HN3
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C13  C14
CONECT      O4     1 C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C17
CONECT      C7     3 N2   C8   H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 N3   O4   C8
CONECT      C10    3 N3   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N4   C12  C15
CONECT      C14    3 S2   N4   H14
CONECT      C15    3 S2   C13  C16
CONECT      C16    3 C8   C10  C15
CONECT      C17    3 C6   C18  H17
CONECT      C18    3 C3   C17  H18
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN2    1 N2
END   
HET    46K             42
HETNAM     46K N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]i
HETNAM   2 46K ndol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
FORMUL      46K    C18 H14 N4 O4 S2

RESIDUE   46M     31
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C7     4 O4   C9   C8   O6
CONECT      C9     3 C7   O7   O8
CONECT      O7     2 C9   HO7
CONECT      O8     1 C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      O6     2 C7   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    46M             31
HETSYN     46M [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
HETNAM     46M (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLP
HETNAM   2 46M YRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID
FORMUL      46M    C9 H14 O8

RESIDUE   46U     58
CONECT      O32    1 C14
CONECT      C14    3 O32  C5   N1
CONECT      C5     4 C14  O21  H5   H5A
CONECT      O21    2 C5   C44
CONECT      C44    4 O21  C49  C45  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C21  C27
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    46U             58
HETNAM     46U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethan
HETNAM   2 46U oyl)pyrrolidine-2-carboxamide
FORMUL      46U    C21 H30 N4 O3

RESIDUE   46Z     37
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   O5   H4
CONECT      O4     2 C1   C4
CONECT      O5     2 P    C4
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    4 CAK  OP3  HAJ HAJA
CONECT      CAK    4 CAJ  CAP  HAK HAKA
CONECT      CAP    3 CAH  CAI  CAK
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P    CAJ
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
xxCONECT     HOP2    1 OP2
END   
HET    46Z             37
HETSYN     46Z Inhibitor CZ-46 based on arabinosyl-2-fluoro-2-deoxynic
HETSYN   2 46Z otinamide mononucleotide, bound form
HETNAM     46Z (2R,3R,4S,5S)-4-fluoro-3,5-dihydroxytetrahydrofuran-2-y
HETNAM   2 46Z l 2-phenylethyl hydrogen (S)-phosphate
FORMUL      46Z    C12 H16 F1 O7 P1

RESIDUE   470     64
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C23  HN1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C5   C10  C22
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 N1   C10  C18  C21
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C17  C20  C22  H21
CONECT      C22    4 C9   C21  H22 H22A
CONECT      C23    3 N1   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    470             64
HETNAM     470 (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-
HETNAM   2 470 tetrahydropentalen-3a(1H)-amine
FORMUL      470    C28 H35 N1

RESIDUE   471     81
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C4A  HCA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HCD1
CONECT      CD2    3 CG   CE2 HCD2
CONECT      CE1    3 CD1  CZ  HCE1
CONECT      CE2    3 CD2  CZ  HCE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G HC1F
CONECT      C1B    4 C1A H1B1 H1B2 HIB3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J HC1I
CONECT      C1J    3 C1I  C1K HC1J
CONECT      C1K    3 C1J  C1N  C1L
CONECT      C1N    4 C1K  F1Q  F1P  F1O
CONECT      F1Q    1 C1N
CONECT      F1P    1 C1N
CONECT      F1O    1 C1N
CONECT      C1L    3 C1K  C1M HC1L
CONECT      C1M    3 C1H  C1L HC1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M HC3N
CONECT      C3M    3 C3N  C3L HC3M
CONECT      C3L    3 C3M  C3K HC3L
CONECT      C3K    3 C3L  C3J HC3K
CONECT      C3J    3 C3I  C3K HC3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      C4A    4 CA   N4B H4A1 H4A2
CONECT      N4B    3 C4A  C4C HN4B
CONECT      C4C    3 N4B  O4C  C4D
CONECT      O4C    1 C4C
CONECT      C4D    4 C4C  C4E H4D1 H4D2
CONECT      C4E    4 C4D H4E1 H4E2 H4E3
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HCE2    1 CE2
CONECT     HC1F    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     HIB3    1 C1B
CONECT     HC1I    1 C1I
CONECT     HC1J    1 C1J
CONECT     HC1L    1 C1L
CONECT     HC1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     HC3N    1 C3N
CONECT     HC3M    1 C3M
CONECT     HC3L    1 C3L
CONECT     HC3K    1 C3K
CONECT     HC3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4B    1 N4B
CONECT     H4D1    1 C4D
CONECT     H4D2    1 C4D
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H4E3    1 C4E
END   
HET    471             81
HETNAM     471 N-((2S)-2-({(1Z)-1-METHYL-3-OXO-3-[4-(TRIFLUOROMETHYL) 
HETNAM   2 471 PHENYL]PROP-1-ENYL}AMINO)-3-{4-[2-(5-METHYL-2-PHENYL-1,
HETNAM   3 471 3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE
FORMUL      471    C35 H36 F3 N3 O4

RESIDUE   472     43
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C10
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      N4     2 C7   C8
CONECT      C5     3 C3   C6   C9
CONECT      N5     2 C19  C20
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N4   C6   H7
CONECT      C8     3 N4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    3 C3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N5   C18  H19
CONECT      C20    3 N5   C16  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    472             43
HETNAM     472 (5S)-2-amino-3-methyl-5-pyridin-4-yl-5-(3-pyridin-3-ylp
HETNAM   2 472 henyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      472    C20 H17 N5 O1

RESIDUE   474     62
CONECT      C1     4 C2   C5   C32  H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     3 C2   N4   O7
CONECT      N4     3 C3   C18  C21
CONECT      C5     3 C1   O8   N9
CONECT      N6     3 C2  HN61 HN62
CONECT      O7     1 C3
CONECT      O8     1 C5
CONECT      N9     3 C5   C10  C14
CONECT      C10    4 N9  H101 H102 H103
CONECT      C14    4 N9  H141 H142 H143
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20  F28  F62
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 N4   C20 H211 H212
CONECT      F28    1 C19
CONECT      C29    4 C30  C34  C51  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C1   C31  C33  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C48    3 C49  N53  N56
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C29  C50  C52
CONECT      C52    3 C51  N53  H52
CONECT      N53    3 C48  C52  N54
CONECT      N54    2 N53  C55
CONECT      C55    3 N54  N56  H55
CONECT      N56    2 C48  C55
CONECT      F62    1 C19
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    474             62
HETSYN     474 6-(4-{(1S,2S)-2-AMMONIO-3-(3,3-DIFLUOROPYRROLIDIN-1-YL)
HETSYN   2 474 -1-[(DIMETHYLAMINO)CARBONYL] -3-OXOPROPYL}CYCLOHEXYL)[1
HETSYN   3 474 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM
HETNAM     474 (2S,3S)-3-AMINO-4-(3,3-DIFLUOROPYRROLIDIN-1-YL)-N,N-DIM
HETNAM   2 474 ETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-6-
HETNAM   3 474 YLCYCLOHEXYL)BUTANAMIDE
FORMUL      474    C22 H30 F2 N6 O2

RESIDUE   475     40
CONECT      C2     4 C3   C1   O2   H2
CONECT      N2     3 C9   C8   HN2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C5     4 C4   O5   C6   H5
CONECT      O6     2 C6   HO6
CONECT      C4     4 C3   C5   O4   H4
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   H13
CONECT      N3     2 C13  C9
CONECT      C9     3 N2   C10  N3
CONECT      C8     3 N2   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 C2   N1   O5   H1
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    475             40
HETNAM     475 N-[oxo(pyridin-2-ylamino)acetyl]-beta-D-glucopyranosyla
HETNAM   2 475 mine
FORMUL      475    C13 H17 N3 O7

RESIDUE   477     45
CONECT      CAU    4 CAT  H1   H2   H3
CONECT      CAT    4 CAU  CAR  H4   H5
CONECT      CAR    4 CAT  CAW  OAS  CAJ
CONECT      CAW    4 CAR  CAX  H6   H7
CONECT      CAX    4 CAW  H8   H9   H10
CONECT      OAS    2 CAR  H11
CONECT      CAJ    3 CAR  CAI  CAK
CONECT      CAI    3 CAJ  CAH  H12
CONECT      CAK    3 CAJ  CAL  H13
CONECT      CAL    3 CAK  CAG  H14
CONECT      CAG    3 CAL  CAF  CAH
CONECT      CAF    3 CAG  CAD  H15
CONECT      CAH    3 CAI  CAG  NAE
CONECT      NAE    3 CAH  CAD  H16
CONECT      CAD    3 CAF  NAE  CAC
CONECT      CAC    3 CAD  NAB  CAN
CONECT      NAB    3 CAC  NAA  H17
CONECT      NAA    2 NAB  CAM
CONECT      CAM    3 NAA  CAQ  CAN
CONECT      CAQ    3 CAM  CAP  H18
CONECT      CAN    3 CAC  CAM  SAO
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 CAQ  SAO  CAV
CONECT      CAV    4 CAP  FAZ  FAY  H19
CONECT      FAZ    1 CAV
CONECT      FAY    1 CAV
CONECT      H1     1 CAU
CONECT      H2     1 CAU
CONECT      H3     1 CAU
CONECT      H4     1 CAT
CONECT      H5     1 CAT
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 OAS
CONECT      H12    1 CAI
CONECT      H13    1 CAK
CONECT      H14    1 CAL
CONECT      H15    1 CAF
CONECT      H16    1 NAE
CONECT      H17    1 NAB
CONECT      H18    1 CAQ
CONECT      H19    1 CAV
END   
HET    477             45
HETNAM     477 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-
HETNAM   2 477 1H-indol-6-yl}pentan-3-ol
FORMUL      477    C19 H19 F2 N3 O1 S1

RESIDUE   478     70
CONECT      C1     4 C4   O6  H11A H12A
CONECT      C2     4 C4   C25 H21A H22A
CONECT      C3     3 N1   O1   O2
CONECT      C4     4 C1   C2   O1   H4
CONECT      C5     4 C6   C7   N1   H5
CONECT      C6     4 C5   C14  O3   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C11  C12  H13
CONECT      C14    4 C6   N2  H141 H142
CONECT      C15    4 C16  N2  H151 H152
CONECT      C16    4 C15  C23  C24  H16
CONECT      C17    3 C18  C22  S1
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C2   O6  H251 H252
CONECT      N1     3 C3   C5   HN1
CONECT      N2     3 C14  C15  S1
CONECT      N3     3 C20 HN31 HN32
CONECT      O1     2 C3   C4
CONECT      O2     1 C3
CONECT      O3     2 C6   HO3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O6     2 C1   C25
CONECT      S1     4 C17  N2   O4   O5
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO3    1 O3
END   
HET    478             70
HETSYN     478 Amprenavir
HETNAM     478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-
HETNAM   2 478 2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL E
HETNAM   3 478 STER
FORMUL      478    C25 H35 N3 O6 S1

RESIDUE   47C     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   O    H4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      CM2    4 O    CD  HM21 HM22
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H55
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O      2 N4   CM2
CONECT      CD     3 CM2  CE   HD
CONECT      CE     3 CD   HE5  HE6
CONECT      OP3    2 P    H3P
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H4     1 N4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HD     1 CD
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 OP2
CONECT      H55    1 O3'
CONECT      HE5    1 CE
CONECT      HE6    1 CE
xxCONECT      H3P    1 OP3
END   
HET    47C             42
HETNAM     47C 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN P
HETNAM   2 47C HOSPHATE)
FORMUL      47C    C12 H18 N3 O8 P1

RESIDUE   47D     33
CONECT      C1     3 N    C10  C15
CONECT      N      2 C1   C2
CONECT      C2     3 N    C3   S
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   C9
CONECT      C4     3 N2   O1   N3
CONECT      O1     1 C4
CONECT      N3     3 C4   C5   C7
CONECT      C5     4 N3   C6   H51  H52
CONECT      C6     3 C5   O2   O3
CONECT      O2     2 C6   HO2
CONECT      O3     1 C6
CONECT      C7     3 N3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   O4
CONECT      O4     1 C9
CONECT      S      2 C2   C10
CONECT      C10    3 C1   S    C12
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C1   C14  H15
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    47D             33
HETNAM     47D {3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3
HETNAM   2 47D ,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
FORMUL      47D    C14 H10 Cl1 N3 O4 S1

RESIDUE   47N     42
CONECT      OAG    2 CAB  HAG
CONECT      CAB    4 OAG  CAC  CAA  HAB
CONECT      CAC    4 CAB  CAD  OAH  HAC
CONECT      CAD    4 CAC  OAI  CAE  HAD
CONECT      OAI    2 CAD  HAI
CONECT      OAH    2 CAC  CAF
CONECT      CAF    4 OAH  CAE HAF1 HAF2
CONECT      CAE    4 CAD  CAF  OAJ  HAE
CONECT      OAJ    2 CAE  CAA
CONECT      CAA    4 CAB  OAJ  O3   HAA
CONECT      O3     2 CAA  C3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HB
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HC
CONECT      HAG    1 OAG
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAI    1 OAI
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HB     1 O1
CONECT      HC     1 O2
END   
HET    47N             42
HETNAM     47N NEOAGAROBIOSE
FORMUL      47N    C12 H20 O10

RESIDUE   47X     30
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  OAS
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAC  CAE  OAG
CONECT      OAG    2 CAF  CAH
CONECT      CAH    3 OAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  CAK
CONECT      CAJ    3 CAE  CAI  OAT
CONECT      CAK    3 CAI  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  OAR
CONECT      CAN    3 CAM  CAO  OAQ
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  HAP
CONECT      OAQ    2 CAN HOAQ
CONECT      OAR    2 CAM HOAR
CONECT      OAS    2 CAB HOAS
CONECT      OAT    1 CAJ
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
END   
HET    47X             30
HETNAM     47X 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
FORMUL      47X    C15 H10 O5

RESIDUE   484     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H3
CONECT      C48    4 C3   O49  H4   H5
CONECT      O49    2 C48  H6
CONECT      C52    4 C2   O53  H7   H8
CONECT      O53    2 C52  H9
CONECT      C10    4 C5   C27  H10  H11
CONECT      C27    4 C10  C14  H12  H13
CONECT      C14    3 C27  C17  C21
CONECT      C17    3 C14  C18  H14
CONECT      C18    3 C17  C19  C7
CONECT      C19    3 C18  C20  C8
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C14  C20  H16
CONECT      C8     4 C19  H17  H18  H19
CONECT      C7     3 C18  C9   C11
CONECT      C9     3 C7   C13  H20
CONECT      C11    3 C7   C12  C15
CONECT      C12    3 C11  C16  H21
CONECT      C13    3 C9   C16  H22
CONECT      C16    3 C12  C13  C24
CONECT      C15    4 C11  C22  H23  H24
CONECT      C24    4 C16  C25  C26  O2
CONECT      C25    4 C24  C29  H25  H26
CONECT      C26    4 C24  C28  H27  H28
CONECT      O2     2 C24  H29
CONECT      C28    4 C26  H30  H31  H32
CONECT      C29    4 C25  H33  H34  H35
CONECT      C22    4 C15  C23  H36  H37
CONECT      C23    4 C22  H38  H39  H40
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C48
CONECT      H5     1 C48
CONECT      H6     1 O49
CONECT      H7     1 C52
CONECT      H8     1 C52
CONECT      H9     1 O53
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C27
CONECT      H13    1 C27
CONECT      H14    1 C17
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 O2
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C22
CONECT      H37    1 C22
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C23
END   
HET    484             74
HETNAM     484 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl
HETNAM   2 484 -2-propylbiphenyl-4-yl)pentan-3-ol
FORMUL      484    C31 H40 O3

RESIDUE   485     51
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   N10  C11  H9
CONECT      N10    3 C9  H101 H102
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C18    4 C14  C19  O23  H18
CONECT      C19    4 C18  C20  O24  H19
CONECT      C20    4 C19  C21  O25  H20
CONECT      C21    4 C20  C22  O26  H21
CONECT      C22    4 C21  O23  C27  H2
CONECT      O23    2 C18  C22
CONECT      O24    2 C19  H24
CONECT      O25    2 C20  H25
CONECT      O26    2 C21  H26
CONECT      C27    4 C22 H271 H272 H273
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 C22
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H26    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    485             51
HETSYN     485 SB-284485
HETNAM     485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5-T
HETNAM   2 485 RIHYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YL)- ACETIC ACID
FORMUL      485    C17 H24 N2 O8

RESIDUE   486     67
CONECT      O30    1 C2
CONECT      C2     3 O30  C1   C3
CONECT      C1     4 C2   C6  HC1A HC12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   C5
CONECT      C7     4 C4   C8  HC71 HC72
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      C10    3 C5   C14  C9
CONECT      C14    4 C10  C18  C13 HC14
CONECT      C18    3 C14  C22  C26
CONECT      C22    3 C18  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  N27  C25
CONECT      N27    3 C24  C29  C28
CONECT      C29    4 N27 H291 H292 H293
CONECT      C28    4 N27 H281 H282 H283
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C18  C25 HC26
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C19  C17  C11
CONECT      C19    4 C12 H191 H192 H193
CONECT      C17    4 C12  C31  O3   C16
CONECT      C31    2 C17  C30
CONECT      C30    2 C31  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      O3     2 C17  HO3
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C11 H151 H152
CONECT      C11    4 C12  C15  C9  HC11
CONECT      C9     4 C10  C11  C8   HC9
CONECT      C8     4 C7   C9  HC81 HC82
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC14    1 C14
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO3    1 O3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HC11    1 C11
CONECT      HC9    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
END   
HET    486             67
HETSYN     486 RU-486, MIFEPRISTONE
HETNAM     486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PRO
HETNAM   2 486 P-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CY
HETNAM   3 486 CLOPENTA[A]PHENANTHREN-3-ONE
FORMUL      486    C29 H35 N1 O2

RESIDUE   488     37
CONECT      C1     3 O1   C2   C6
CONECT      N1     2 C12  C14
CONECT      O1     2 C1   HO1
CONECT      S1     2 C12  C13
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C15  C17  C18
CONECT      S2     2 C15  C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 N1   S1   C6
CONECT      C13    4 S1   C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 N2   S2   C14  H15
CONECT      C16    4 S2   C17  H16 H16A
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 H161
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H161    1 O21
END   
HET    488             37
HETSYN     488 Pyochelin
HETNAM     488 (2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thi
HETNAM   2 488 azol-4-yl]-3-methyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      488    C14 H16 N2 O3 S2

RESIDUE   48B     49
CONECT      F23    1 C17
CONECT      C17    3 F23  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N24  N21
CONECT      N24    3 C20  C30 HN24
CONECT      C30    3 N24  C29  C25
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  O31  C26
CONECT      O31    2 C27 HO31
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  H25
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  N16
CONECT      N16    3 C22  C11 HN16
CONECT      C11    3 N16  C10  C12
CONECT      C10    3 C11  C15  H10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N9
CONECT      C15    3 C10  C14  H15
CONECT      N9     3 C14  C7   HN9
CONECT      C7     3 N9   O8   C4
CONECT      O8     1 C7
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   CL1  C6
CONECT      CL1    1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H18    1 C18
CONECT     HN24    1 N24
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     HO31    1 O31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    48B             49
HETNAM     48B 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyri
HETNAM   2 48B midin-4-yl}amino)phenyl]benzamide
FORMUL      48B    C23 H17 Cl1 F1 N5 O2

RESIDUE   48D     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   O7   C8   H6
CONECT      O7     2 C6   HO7
CONECT      C8     4 C6   O9   C11  H8
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C2   C19  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    48D             48
HETNAM     48D (4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot
HETNAM   2 48D etradeca-4,9-dien-1-one
FORMUL      48D    C17 H28 O3

RESIDUE   48K     49
CONECT      S      4 O1   N2   O2   C5
CONECT      C1     4 H1   H1A  H1B  N1
CONECT      O1     1 S
CONECT      C2     4 H2   H2A  H2B  N1
CONECT      N2     3 S    C4   HN2
CONECT      O2     1 S
CONECT      C3     4 C4   H3   H3A  N1
CONECT      N3     3 C8   C9   HN3
CONECT      O3     1 C11
CONECT      C4     4 N2   C3   H4   H4A
CONECT      N4     3 C11  C12  HN4
CONECT      C5     3 S    C6   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   C18
CONECT      C9     3 N3   C10  H9
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 O3   N4   C10
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C10  C12  C16
CONECT      C18    3 C8   C19  H18
CONECT      C19    3 C5   C18  H19
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      N1     3 C1   C2   C3
END   
HET    48K             49
HETNAM     48K N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3
HETNAM   2 48K H-indol-3-ylidene)methyl]amino}benzenesulfonamide
FORMUL      48K    C19 H22 N4 O3 S1

RESIDUE   48T     62
CONECT      N1     3 CA1 H11N H12N
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    1 C1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C13
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CE4    3 CZ4  CD4  HE4
CONECT      CD4    3 CE4  CG4  HD4
CONECT      CG4    3 CD4  CB4  HG4
CONECT      CB4    3 CG4  CH4  HB4
CONECT      CH4    3 CZ4  CB4  CH5
CONECT      CH5    3 CH4  CB5  CZ5
CONECT      CB5    3 CH5  CG5  HB5
CONECT      CG5    3 CB5  CD5  HG5
CONECT      CD5    3 CG5  CE5  C14
CONECT      CE5    3 CD5  CZ5  HE5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      O5     1 C14
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      C13    4 SG2  C14 H131 H132
CONECT      O31    1 C3
CONECT      C14    3 CD5  O5   C13
CONECT      O32    2 C3   H32
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H11    1 O11
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H3     1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HB4    1 CB4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HB5    1 CB5
CONECT      HE5    1 CE5
CONECT      HG5    1 CG5
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    48T             62
HETNAM     48T L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cyste
HETNAM   2 48T inylglycine
FORMUL      48T    C24 H27 N3 O7 S1

RESIDUE   48Z     24
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  SP3
CONECT      C1     4 O1   C2   O4   H10
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 P    C5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      SP3    2 P   HSP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT     HOP2    1 OP2
CONECT     HSP3    1 SP3
CONECT      HO1    1 O1
CONECT      H10    1 C1
END   
HET    48Z             24
HETSYN     48Z Inhibitor CZ-48 based on arabinosyl-2-fluoro-2-deoxynic
HETSYN   2 48Z otinamide mononucleotide, bound form
HETNAM     48Z 2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuran
HETNAM   2 48Z ose
FORMUL      48Z    C5 H10 F1 O6 P1 S1

RESIDUE   492     21
CONECT      N18    3 C17 HN18 HN1A
CONECT      C17    4 N18  C8   H17 H17A
CONECT      C8     3 C17  S7   C9
CONECT      S7     2 C8   C6
CONECT      C6     3 S7   C10  C1
CONECT      C10    3 C6   C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C1     3 C6   S2   C5
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    492             21
HETSYN     492 (5-thiophen-2-ylthiophen-2-yl)methylamine
HETNAM     492 1-(2,2'-bithiophen-5-yl)methanamine
FORMUL      492    C9 H9 N1 S2

RESIDUE   493     81
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O28
CONECT      C4     3 C3   C5   P71
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C8   O28  H71 H72A
CONECT      C8     3 C7   O79  O80
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11  N13  H10
CONECT      C11    3 C10  N12  O17
CONECT      N12    3 C11  C18  H12
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      O17    1 C11
CONECT      C18    4 N12  C19  C24  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C25
CONECT      C24    3 C18  N23  O27
CONECT      C25    4 N23  C26 H251 H252
CONECT      C26    3 C25  C49  C53
CONECT      O27    1 C24
CONECT      O28    2 C3   C7
CONECT      C49    3 C26  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  C58
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C26  C52  H53
CONECT      C58    3 C51  C59  C63
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C58  C62  H63
CONECT      P71    4 C4   O72  O73  O74
CONECT      O72    2 P71  H72
CONECT      O73    1 P71
CONECT      O74    2 P71  H74
CONECT      O79    2 C8   H79
CONECT      O80    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
CONECT      H79    1 O79
END   
HET    493             81
HETSYN     493 RU85493
HETNAM     493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN
HETNAM   2 493 -3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}-ACETIC ACID
FORMUL      493    C32 H36 N3 O9 P1

RESIDUE   494     45
CONECT      C00    3 C01  C05  H1
CONECT      C01    3 C00  C02  CL7
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  O0A
CONECT      C05    3 C00  C04  O0B
CONECT      CL7    1 C01
CONECT      O0A    2 C04  C0C
CONECT      O0B    2 C05  C0O
CONECT      C0C    3 O0A  C0D  C0H
CONECT      C0D    3 C0C  C0E  H4
CONECT      C0E    3 C0D  C0F  CL0
CONECT      C0F    3 C0E  C0G  H5
CONECT      C0G    3 C0F  C0H  C0M
CONECT      C0H    3 C0C  C0G  H6
CONECT      CL0    1 C0E
CONECT      C0M    3 C0G  C15  H7
CONECT      C0O    4 O0B  C0P  H8   H9
CONECT      C0P    4 C0O  N0S  H10  H11
CONECT      N0S    3 C0P  C0V  C0Z
CONECT      C0V    3 N0S  N0W  O10
CONECT      N0W    3 C0V  C0X  H12
CONECT      C0X    3 N0W  C0Y  O12
CONECT      C0Y    3 C0X  C0Z  H13
CONECT      C0Z    3 N0S  C0Y  H14
CONECT      O10    1 C0V
CONECT      O12    1 C0X
CONECT      C15    3 C0M  C17  H15
CONECT      C17    2 C15  N19
CONECT      N19    1 C17
CONECT      H1     1 C00
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C0D
CONECT      H5     1 C0F
CONECT      H6     1 C0H
CONECT      H7     1 C0M
CONECT      H8     1 C0O
CONECT      H9     1 C0O
CONECT      H10    1 C0P
CONECT      H11    1 C0P
CONECT      H12    1 N0W
CONECT      H13    1 C0Y
CONECT      H14    1 C0Z
CONECT      H15    1 C15
END   
HET    494             45
HETNAM     494 (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydr
HETNAM   2 494 opyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenit
HETNAM   3 494 rile
FORMUL      494    C21 H15 Cl2 N3 O4

RESIDUE   495     17
CONECT      CL     1 C8
CONECT      C8     3 CL   N2   C5
CONECT      N2     2 C8   N1
CONECT      N1     3 N2   C7   H1
CONECT      C7     3 N1   O    C6
CONECT      O      1 C7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C8   C6   C4
CONECT      C1     3 C6   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
END   
HET    495             17
HETNAM     495 4-chlorophthalazin-1(2H)-one
FORMUL      495    C8 H5 Cl1 N2 O1

RESIDUE   496     44
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C4
CONECT      N3     3 C2   H1   H2
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   C10  H3   H4
CONECT      C10    4 C6   C9   H5   H6
CONECT      C9     4 C10  C8   H7   H8
CONECT      C8     4 C9   C7   H9   H10
CONECT      C7     3 C5   C8   S11
CONECT      S11    2 C7   C12
CONECT      C12    3 C4   S11  N13
CONECT      N13    3 C12  C14  H11
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  N17  H12  H13
CONECT      N17    3 C16  C24  N18
CONECT      C24    3 N17  C25  H14
CONECT      C25    3 C24  C26  C19
CONECT      C26    4 C25  O29  H15  H16
CONECT      O29    2 C26  H17
CONECT      C19    3 C25  N18  C20
CONECT      N18    2 N17  C19
CONECT      C20    4 C19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H1     1 N3
CONECT      H2     1 N3
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N13
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C24
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 O29
END   
HET    496             44
HETNAM     496 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1
HETNAM   2 496 -yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3
HETNAM   3 496 -carboxamide
FORMUL      496    C16 H17 F3 N4 O3 S1

RESIDUE   497     52
CONECT      C47    4 C45 H471 H472 H473
CONECT      C45    4 C47  C39 H451 H452
CONECT      C39    4 C45  C38  C27  H39
CONECT      C38    4 C39  N37 H381 H382
CONECT      N37    3 C38  C36  H37
CONECT      C36    4 N37  C26 H361 H362
CONECT      C26    3 C36  C27  C25
CONECT      C27    3 C39  C26  C28
CONECT      C28    3 C27  C22  H28
CONECT      C22    3 C28  N21  C24
CONECT      N21    3 C22  C20  H21
CONECT      C20    3 N21  O23  C11
CONECT      O23    1 C20
CONECT      C11    3 C20  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C4   H13
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C17
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C10
CONECT      C10    3 C11  C3   H10
CONECT      C17    3 C6   N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C17  H19
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 N37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H28    1 C28
CONECT      H21    1 N21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H19    1 N19
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    497             52
HETSYN     497 6-[N-(4-ETHYL-1,2,3,4-TETRAHYDRO-6-ISOQUINOLINYL)CARBAM
HETSYN   2 497 YL]-2-NAPHTHALENECARBOXAMIDINE
HETNAM     497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4-TETRAHYD
HETNAM   2 497 ROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE
FORMUL      497    C23 H24 N4 O1

RESIDUE   498     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      S7     4 C3   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7  HN10 HN1A
CONECT      N11    3 C6   C12  N15
CONECT      C12    3 N11  C13  C19
CONECT      C13    3 C12  N14  H13
CONECT      C14    4 RU1  C15  C18  H14
CONECT      N14    2 C13  N15
CONECT      C15    3 RU1  C14  C16
CONECT      N15    2 N11  N14
CONECT      C16    3 RU1  C15  C17
CONECT      C17    3 RU1  C16  C18
CONECT      C18    3 RU1  C14  C17
CONECT      C19    4 RU1  C12  C20  C23
CONECT      C20    3 RU1  C19  C21
CONECT      C21    3 RU1  C20  C22
CONECT      C22    3 RU1  C21  C23
CONECT      C23    3 RU1  C19  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    498             34
HETNAM     498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam
HETNAM   2 498 ide
FORMUL      498    C18 H8 N4 O2 Ru1 S1

RESIDUE   49A     39
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    49A             39
HETNAM     49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACI
HETNAM   2 49A D
FORMUL      49A    C11 H19 N3 O6

RESIDUE   49U     57
CONECT      C47    4 C45  C48  H47 H47A
CONECT      C45    4 C47  C44  H45 H45A
CONECT      C44    4 C45  C49  C21  H44
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C21    4 C44  C5   H21 H21A
CONECT      C5     4 C21  C14  H5   H5A
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C9   C27
CONECT      C9     3 C28  N46  N47
CONECT      N46    2 C9  HN46
CONECT      N47    3 C9  HN47 HN4A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    49U             57
HETNAM     49U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl
HETNAM   2 49U )pyrrolidine-2-carboxamide
FORMUL      49U    C21 H30 N4 O2

RESIDUE   4A2     50
CONECT      FAA    1 CAC
CONECT      CAC    4 FAA  FAB  FAG  CAD
CONECT      FAB    1 CAC
CONECT      FAG    1 CAC
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAD  CAJ  CAH
CONECT      CAH    4 CAI  NAP HAH1 HAH2
CONECT      NAP    3 CAH  CAO  CBA
CONECT      CAO    3 NAP  CAN  CAY
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAW  HAM
CONECT      CAW    3 CAM  CAV  CAX
CONECT      CAV    3 CAW  OAL  OBG
CONECT      OAL    2 CAV  HAL
CONECT      OBG    1 CAV
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAO  CAX  NAZ
CONECT      NAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 NAP  NAZ  NBB
CONECT      NBB    2 CBA  CBC
CONECT      CBC    3 NBB  CBD  CAQ
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  FBF  CAS
CONECT      FBF    1 CBE
CONECT      CAS    3 CBE  OAT  CAR
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CBC  CAR  HAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAX    1 CAX
CONECT      HAL    1 OAL
CONECT      HAZ    1 NAZ
CONECT      HBD    1 CBD
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
END   
HET    4A2             50
HETNAM     4A2 (2E)-2-(3-fluoranyl-4-methoxy-phenyl)imino-1-[[2-(trifl
HETNAM   2 4A2 uoromethyl)phenyl]methyl]-3H-benzimidazole-5-carboxylic
HETNAM   3 4A2  acid
FORMUL      4A2    C23 H17 F4 N3 O3

RESIDUE   4A3     18
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C8   C4   C6
CONECT      C8     3 C5   O10  O11
CONECT      O9     2 C7   HO9
CONECT      C2     3 C3   C7   N1
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O9   C2   C6
CONECT      O10    1 C8
CONECT      O11    2 C8  HO11
CONECT      N1     3 C2  HN11 HN12
CONECT      H3     1 C3
CONECT      HO9    1 O9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO11    1 O11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    4A3             18
HETNAM     4A3 4-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      4A3    C7 H7 N1 O3

RESIDUE   4AA     18
CONECT      OAB    2 CAH  HAB
CONECT      CAH    3 OAB  OAC  CAL
CONECT      OAC    1 CAH
CONECT      CAL    3 CAH  CAG  CAI
CONECT      CAG    3 CAL  CAF  HAG
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAJ    3 CAF CLAE  CAK
CONECT     CLAE    1 CAJ
CONECT      CAK    3 CAJ  OAD  CAI
CONECT      OAD    2 CAK  HAD
CONECT      CAI    3 CAL  CAK  NAA
CONECT      NAA    3 CAI HAA1 HAA2
CONECT      HAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 OAD
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    4AA             18
HETSYN     4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
HETNAM     4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID
FORMUL      4AA    C7 H6 Cl1 N1 O3

RESIDUE   4AB     33
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NH4  C4A
CONECT      NH4    3 C4  HH41 HH42
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   H5
CONECT      N8     3 C8A  C7   H8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9  H9O1
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H113 H112 H111
CONECT      O10    2 C10 H1O1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT     HH41    1 NH4
CONECT     HH42    1 NH4
CONECT      H5     1 N5
CONECT      H8     1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H9O1    1 O9
CONECT      H10    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H1O1    1 O10
END   
HET    4AB             33
HETSYN     4AB 4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     4AB 2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHY
HETNAM   2 4AB DROPTERIDINE
FORMUL      4AB    C9 H16 N6 O2

RESIDUE   4AC     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 N4   O7   CM7
CONECT      O7     1 C7
CONECT      CM7    4 C7  HM71 HM72 HM73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    4AC             40
HETNAM     4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4AC    C11 H16 N3 O9 P1

RESIDUE   4AD     52
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O3P    2 P    C
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT     HOP1    1 O1P
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    4AD             52
HETSYN     4AD ASNAMP
HETNAM     4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'-MONOPHOSP
HETNAM   2 4AD HATE
FORMUL      4AD    C14 H21 N7 O9 P1 1+

RESIDUE   4AF     28
CONECT      C11    4 C8  H111 H112 H113
CONECT      C8     3 C11  O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   C9   C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C4   H10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C10  C5   C3
CONECT      C3     4 C4   C1   H31  H32
CONECT      C1     4 C3   C2   N    H1
CONECT      C2     3 C1   OX1  O
CONECT      OX1    2 C2   HX1
CONECT      O      1 C2
CONECT      N      3 C1   HN1  HN2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      HX1    1 OX1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    4AF             28
HETSYN     4AF P-ACETYLPHENYLALANINE
HETNAM     4AF 4-ACETYL-L-PHENYLALANINE
FORMUL      4AF    C11 H13 N1 O3

RESIDUE   4AG    108
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O17  O39
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C6  H181 H182
CONECT      C20    4 C6   O8  H201 H202
CONECT      O21    2 C22  C6
CONECT      C22    3 O21  C23  O38
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    1 C22
CONECT      C6     4 C18  C20  O21  H6
CONECT      O39    1 C16
CONECT      O8     2 C20  H8
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H8     1 O8
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    4AG            108
HETSYN     4AG SN-1,2-DIPALMITOYL DIACYLGLYCEROL
HETNAM     4AG (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      4AG    C35 H68 O5

RESIDUE   4AH     95
CONECT      C1     4 C2   C24  O36  C41
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O36    2 C1   H36
CONECT      C41    4 C1   N42 H411 H412
CONECT      N42    3 C41  N43  C44
CONECT      N43    3 N42  C45  H43
CONECT      C44    4 N42  C78 H441 H442
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  N51  H47
CONECT      C48    4 C47  C49  C50  C92
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      N51    3 C47  C54  H51
CONECT      C54    3 N51  O55  O56
CONECT      O55    1 C54
CONECT      O56    2 C54  C91
CONECT      C78    3 C44  C79  C82
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C79  C81  H80
CONECT      C81    3 C80  C83  C95
CONECT      C82    3 C78  C83  H82
CONECT      C83    3 C81  C82  H83
CONECT      C91    4 O56 H911 H912 H913
CONECT      C92    4 C48 H921 H922 H923
CONECT      C93    3 C94  C98  H93
CONECT      C94    3 C93  C95  H94
CONECT      C95    3 C81  C94  C96
CONECT      C96    3 C95  N97  H96
CONECT      N97    2 C96  C98
CONECT      C98    3 C93  N97  H98
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H47    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 N51
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT      H96    1 C96
CONECT      H98    1 C98
END   
HET    4AH             95
HETNAM     4AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN-
HETNAM   2 4AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B
HETNAM   3 4AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC
HETNAM   4 4AH  ACID METHYL ESTER
FORMUL      4AH    C39 H45 N5 O6

RESIDUE   4AL     21
CONECT      C      4 O    C1   H    HA
CONECT      N      3 C7   HN   HNA
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N    C4   H7   H7A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    4AL             21
HETNAM     4AL [4-(aminomethyl)phenyl]methanol
FORMUL      4AL    C8 H11 N1 O1

RESIDUE   4AM     38
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  H5N
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   H7O
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   H8O
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT     HOB1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H5N    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7O    1 O7
CONECT      H8     1 C8
CONECT      H8O    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    4AM             38
HETNAM     4AM 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAMINIC ACID
FORMUL      4AM    C11 H18 N2 O7

RESIDUE   4AN     24
CONECT      C1A    3 O1A  C1   N9
CONECT      O1A    1 C1A
CONECT      C1     3 C1A  C2   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C10
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  C9
CONECT      C8A    3 C8   O8A  N9
CONECT      O8A    1 C8A
CONECT      N9     3 C1A  C8A  HN9
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN9    1 N9
END   
HET    4AN             24
HETSYN     4AN 4-AMINO-1,8-NAPHTHALIMIDE
HETNAM     4AN 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
FORMUL      4AN    C12 H8 N2 O2

RESIDUE   4AP     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4AP             14
HETNAM     4AP 4-AMINOPYRIDINE
FORMUL      4AP    C5 H7 N2 1+

RESIDUE   4AR     48
CONECT      N1     3 C1   H    H2
CONECT      C1     4 N1   C2   C3   HA
CONECT      C2     3 C1   O1   C7
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   HB2  HB3
CONECT      C4     4 C3   C5   HG2  HG3
CONECT      C5     4 C4   N2   HD2  HD3
CONECT      N2     3 C5   C6   HE
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  HH11 HH12
CONECT      N4     3 C6  HH21 HH22
CONECT      C7     4 C2   O2   H15  H16
CONECT      O2     2 C7   C8
CONECT      C8     3 O2   C9   O3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C9   C13  C16
CONECT      O3     1 C8
CONECT      C15    4 C10  H20  H21  H22
CONECT      C16    4 C14  H23  H24  H25
CONECT      H      1 N1
CONECT      H2     1 N1
CONECT      HA     1 C1
CONECT      HB2    1 C3
CONECT      HB3    1 C3
CONECT      HG2    1 C4
CONECT      HG3    1 C4
CONECT      HD2    1 C5
CONECT      HD3    1 C5
CONECT      HE     1 N2
CONECT     HH11    1 N3
CONECT     HH12    1 N3
CONECT     HH21    1 N4
CONECT     HH22    1 N4
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    4AR             48
HETNAM     4AR amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxoh
HETNAM   2 4AR exyl}amino)methaniminium
FORMUL      4AR    C16 H25 N4 O3 1+

RESIDUE   4AT     19
CONECT      C      3 O1   O2   CA
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   C1A  HG1  HG2
CONECT      C2A    4 C1A H2A1 H2A2 H2A3
CONECT      C1A    3 CG   C2A  OAC
CONECT      OAC    1 C1A
CONECT      HO2    1 O2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
END   
HET    4AT             19
HETSYN     4AT 4-ACETYLBUTYRIC ACID
HETNAM     4AT 5-OXOHEXANOIC ACID
FORMUL      4AT    C6 H10 O3

RESIDUE   4AU     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C8     3 N17  C10  N9
CONECT      N17    3 C3   C8   H26
CONECT      C10    3 C8   C11  O16
CONECT      C11    3 C10  C12  N7
CONECT      C12    3 C11  C13  H23
CONECT      C13    3 C12  C14  H24
CONECT      C14    3 C13  N7   H25
CONECT      N7     3 C11  C14  H21
CONECT      N9     2 C4   C8
CONECT      O16    1 C10
CONECT      H21    1 N7
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 N17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    4AU             25
HETNAM     4AU 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
FORMUL      4AU    C12 H9 N3 O1

RESIDUE   4AW     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  NE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE3    2 CD2  CZ3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 NE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    4AW             26
HETNAM     4AW 4-AZATRYPTOPHAN
FORMUL      4AW    C10 H11 N3 O2

RESIDUE   4AX     13
CONECT      OG     1 C3
CONECT      O      2 NXT  CB
CONECT      N      3 CA   H    HN2
CONECT      NXT    3 O    C3   HXT
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 O    CA   HB1  HB2
CONECT      C3     3 OG   NXT  CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 NXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    4AX             13
HETNAM     4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE
FORMUL      4AX    C3 H6 N2 O2

RESIDUE   4AZ     20
CONECT      C      3 O    C1   OXT
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   C6
CONECT      N1     3 C7   HN1 HN1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N1   C4   H7   H7A
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    4AZ             20
HETNAM     4AZ 4-(aminomethyl)benzoic acid
FORMUL      4AZ    C8 H9 N1 O2

RESIDUE   4B0     24
CONECT      OAA    2 CAF HOAA
CONECT     BRAB    1 CAK
CONECT     BRAC    1 CAL
CONECT     BRAD    1 CAM
CONECT     BRAE    1 CAN
CONECT      CAF    4 OAA  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  NAQ  HAH HAHA
CONECT      NAI    2 NAJ  CAO
CONECT      NAJ    2 NAI  NAQ
CONECT      CAK    3BRAB  CAL  CAM
CONECT      CAL    3BRAC  CAK  CAN
CONECT      CAM    3BRAD  CAK  CAO
CONECT      CAN    3BRAE  CAL  CAP
CONECT      CAO    3 NAI  CAM  CAP
CONECT      CAP    3 CAN  CAO  NAQ
CONECT      NAQ    3 CAH  NAJ  CAP
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    4B0             24
HETNAM     4B0 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
FORMUL      4B0    C9 H7 Br4 N3 O1

RESIDUE   4B3     59
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   BR1
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      BR1    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N27    3 C11  C28 HN27
CONECT      C28    4 N27  C30  C34  H28
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32  C42  C46
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C50  C54
CONECT      C34    4 C28  C33 H341 H342
CONECT      C42    4 C31 H421 H422 H423
CONECT      C46    4 C31 H461 H462 H463
CONECT      C50    4 C33 H501 H502 H503
CONECT      C54    4 C33 H541 H542 H543
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    4B3             59
HETNAM     4B3 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCY
HETNAM   2 4B3 CLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID
FORMUL      4B3    C23 H28 Br1 N1 O5 S1

RESIDUE   4BA     29
CONECT      N4C    3 C5C  C7D  HN4
CONECT      C5C    4 N4C  C6C  H15  H25
CONECT      C6C    4 C5C  C7C  H16  H26
CONECT      C7C    3 C6C  O8C  O9C
CONECT      O8C    2 C7C  HO8
CONECT      O9C    1 C7C
CONECT      C1D    3 C2D  C6D  C7D
CONECT      C2D    3 C1D  C3D  HC2
CONECT      C3D    3 C2D  C4D  HC3
CONECT      C4D    3 C3D  C5D  C
CONECT      C5D    3 C4D  C6D  HC5
CONECT      C6D    3 C1D  C5D  HC6
CONECT      C7D    4 N4C  C1D  H17  H27
CONECT      C      3 C4D  O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      HN4    1 N4C
CONECT      H15    1 C5C
CONECT      H25    1 C5C
CONECT      H16    1 C6C
CONECT      H26    1 C6C
CONECT      HO8    1 O8C
CONECT      HC2    1 C2D
CONECT      HC3    1 C3D
CONECT      HC5    1 C5D
CONECT      HC6    1 C6D
CONECT      H17    1 C7D
CONECT      H27    1 C7D
CONECT      HO2    1 O2
END   
HET    4BA             29
HETNAM     4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID
FORMUL      4BA    C11 H13 N1 O4

RESIDUE   4BB     43
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAY    4 CAA  CAB  CAC  CAW
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAW    3 CAY  CAM  CAL
CONECT      CAM    3 CAW  CAK  HAM
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 CAW  CAJ  HAL
CONECT      CAJ    3 CAL  CAS  HAJ
CONECT      CAS    3 CAK  CAJ  CAQ
CONECT      CAQ    3 CAS  OAD  NAP
CONECT      OAD    1 CAQ
CONECT      NAP    3 CAQ  NAO HNAP
CONECT      NAO    2 NAP  CAI
CONECT      CAI    3 NAO  CAT  HAI
CONECT      CAT    3 CAI  CAN  CAV
CONECT      CAN    3 CAT  CAR  HAN
CONECT      CAR    3 CAN BRAG  CAU
CONECT     BRAG    1 CAR
CONECT      CAU    3 CAR  OAE  CAX
CONECT      OAE    2 CAU HOAE
CONECT      CAX    3 CAU BRAH  CAV
CONECT     BRAH    1 CAX
CONECT      CAV    3 CAT  CAX  OAF
CONECT      OAF    2 CAV HOAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     HNAP    1 NAP
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
END   
HET    4BB             43
HETNAM     4BB 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)
HETNAM   2 4BB methylidene]benzohydrazide
FORMUL      4BB    C18 H18 Br2 N2 O3

RESIDUE   4BC     43
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C19
CONECT      C19    4 O17  O18 H191 H192
CONECT      O18    2 C19  C16
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     3 C1   O21  O23
CONECT      O21    2 C7   H21
CONECT      O23    1 C7
CONECT      N5     3 C1   N3   HN5
CONECT      C2     3 C4   N3   C6
CONECT      N3     2 N5   C2
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT      H24    1 O24
END   
HET    4BC             43
HETNAM     4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL
HETNAM   2 4BC )-2H-PYRAZOLE-3-CARBOXYLIC ACID
FORMUL      4BC    C19 H16 N2 O6

RESIDUE   4BD     48
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      C3A    4 PA   F1A  F2A  PB
CONECT      F1A    1 C3A
CONECT      F2A    1 C3A
CONECT      O5'    2 PA   C5'
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HO3G
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO3G    1 O3G
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    4BD             48
HETNAM     4BD 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl
HETNAM   2 4BD ]methyl}(hydroxy)phosphoryl]thymidine
FORMUL      4BD    C11 H17 F2 N2 O13 P3

RESIDUE   4BE     31
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAP    3 CAH BRAD  CAI
CONECT     BRAD    1 CAP
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAU    3 CAJ  CAK  CAO
CONECT      CAO    3 CAU  OAA  NAN
CONECT      OAA    1 CAO
CONECT      NAN    3 CAO  NAM HNAN
CONECT      NAM    2 NAN  CAG
CONECT      CAG    3 NAM  CAT  HAG
CONECT      CAT    3 CAG  CAL  CAS
CONECT      CAL    3 CAT  CAQ  HAL
CONECT      CAQ    3 CAL BRAE  CAR
CONECT     BRAE    1 CAQ
CONECT      CAR    3 CAQ  OAB  CAV
CONECT      OAB    2 CAR HOAB
CONECT      CAV    3 CAR BRAF  CAS
CONECT     BRAF    1 CAV
CONECT      CAS    3 CAT  CAV  OAC
CONECT      OAC    2 CAS HOAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    4BE             31
HETNAM     4BE 4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methy
HETNAM   2 4BE lidene]benzohydrazide
FORMUL      4BE    C14 H9 Br3 N2 O3

RESIDUE   4BF     23
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  BR   CE2
CONECT      BR     1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HT1
CONECT      O      1 C
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HT1    1 OXT
END   
HET    4BF             23
HETSYN     4BF P-BROMO-L-PHENYLALANINE
HETNAM     4BF 4-BROMO-L-PHENYLALANINE
FORMUL      4BF    C9 H10 Br1 N1 O2

RESIDUE   4BG     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C12  C10
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C14  H11
CONECT      C14    3 C13  C11  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N19  H18 H18A
CONECT      N19    3 C18 HN19 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
END   
HET    4BG             35
HETSYN     4BG 2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
HETNAM     4BG N-[4-(benzyloxy)phenyl]glycinamide
FORMUL      4BG    C15 H16 N2 O2

RESIDUE   4BH     35
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C5
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C6
CONECT      O4     2 C4   H4
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   N1   C9
CONECT      N1     3 C7   N2   H1
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C7   C8   N3
CONECT      N3     3 C9   C11  C15
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  N4  H141 H142
CONECT      N4     3 C12  C14  HA
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N4
END   
HET    4BH             35
HETNAM     4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,
HETNAM   2 4BH 3-DIOL
FORMUL      4BH    C13 H15 Cl1 N4 O2

RESIDUE   4BL     22
CONECT      C1     3 N2   C3   C5
CONECT      N2     3 C1   C4   HN2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 N2   C6   C7
CONECT      C5     3 C1   O8   O10
CONECT      C6     3 C3   C4   C9
CONECT      C7     3 C4   C11  H7
CONECT      O8     2 C5   HO8
CONECT      C9     3 C6   C12  H9
CONECT      O10    1 C5
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C9   C11  H12
CONECT      C13    4 C11  H13 H13A H13B
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN2    1 N2
END   
HET    4BL             22
HETNAM     4BL 6-methyl-1H-indole-2-carboxylic acid
FORMUL      4BL    C10 H9 N1 O2

RESIDUE   4BM     40
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  I23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F24
CONECT      N07    3 C01  C08 HN07
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F26
CONECT      C13    3 C08  C12  F25
CONECT      C14    3 C09  N15  O16
CONECT      N15    3 C14  O17 HN15
CONECT      O16    1 C14
CONECT      O17    2 N15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  O22  H20 H20A
CONECT      O21    2 C19 HO21
CONECT      O22    2 C20 HO22
CONECT      I23    1 C04
CONECT      F24    1 C06
CONECT      F25    1 C13
CONECT      F26    1 C12
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HN07    1 N07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
END   
HET    4BM             40
HETNAM     4BM N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fl
HETNAM   2 4BM uoro-4-iodophenyl)amino]benzamide
FORMUL      4BM    C16 H14 F3 I1 N2 O4

RESIDUE   4BO     41
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C24    3 C23  C19  H24
CONECT      C11    3 C12  C16  N9
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      O1     1 C2
CONECT      C2     3 O1   C4   O3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C7     3 C5   N9   O8
CONECT      C5     4 C4   C7   N6   H5
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  O17  H18 H18A
CONECT      O17    2 C14  C18
CONECT      C16    3 C11  C15  H16
CONECT      N9     3 C11  C7   HN9
CONECT      O8     1 C7
CONECT      N6     3 C5   HN6 HN6A
CONECT      O3     2 C2   HO3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT      HN9    1 N9
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HO3    1 O3
END   
HET    4BO             41
HETNAM     4BO (3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]buta
HETNAM   2 4BO noic acid
FORMUL      4BO    C17 H18 N2 O4

RESIDUE   4BP     28
CONECT      C12    4 C11  H1   H2   BR2
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  C09  H4
CONECT      C09    3 C10  C08  H5
CONECT      C13    3 C11  C14  H6
CONECT      C14    3 C13  C08  H7
CONECT      C08    3 C09  C14  C05
CONECT      C05    3 C08  C04  C06
CONECT      C04    3 C05  C03  H8
CONECT      C03    3 C04  C02  H9
CONECT      C06    3 C05  C07  H10
CONECT      C07    3 C06  C02  H11
CONECT      C02    3 C03  C07  C01
CONECT      C01    4 C02  H12  H13  BR1
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H4     1 C10
CONECT      H5     1 C09
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C04
CONECT      H9     1 C03
CONECT      H10    1 C06
CONECT      H11    1 C07
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      BR1    1 C01
CONECT      BR2    1 C12
END   
HET    4BP             28
HETNAM     4BP 4,4'-bis(bromomethyl)biphenyl
FORMUL      4BP    C14 H12 Br2

RESIDUE   4BQ     44
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C19
CONECT      C19    4 C20  O18  H19 H19A
CONECT      O18    2 C19  C15
CONECT      C15    3 O18  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  N10
CONECT      N10    3 C12  C8  HN10
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C4   H6   H6A
CONECT      C4     4 C6   C2   N5   H4
CONECT      C2     3 C4   O3   O1
CONECT      O3     1 C2
CONECT      O1     2 C2   HO1
CONECT      N5     3 C4   HN5 HN5A
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    4BQ             44
HETSYN     4BQ N-[4-(phenylmethoxy)phenyl]-L-glutamine
HETNAM     4BQ (2S)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pent
HETNAM   2 4BQ anoic acid
FORMUL      4BQ    C18 H20 N2 O4

RESIDUE   4BR     25
CONECT      CA1    3 CB1  CB2  HA1
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CG1    3 CB1  CD   CH2
CONECT      CD     3 CG1  CG2  HD
CONECT      CG2    3 CD   CB2  HG2
CONECT      CB2    3 CA1  CG2  O
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HD     1 CD
CONECT      HG2    1 CG2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    4BR             25
HETNAM     4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE
FORMUL      4BR    C9 H12 O3 P1 1-

RESIDUE   4BS     41
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C9   HN7
CONECT      C9     3 N7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    4BS             41
HETNAM     4BS 4-amino-N-[4-(benzyloxy)phenyl]butanamide
FORMUL      4BS    C17 H20 N2 O2

RESIDUE   4BT     36
CONECT      CA     4 CB   S   HCA1 HCA2
CONECT      CB     4 CA   C1  HCB1 HCB2
CONECT      C4     3 C5   C3   CD
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C1   H61
CONECT      C1     3 CB   C6   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C4   C2   H31
CONECT      CD     4 C4   CC  HCD1 HCD2
CONECT      CC     4 CD   S'  HCC1 HCC2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      C'     3 N1'  S'   N2'
CONECT      S'     2 CC   C'
CONECT      N2'    2 C'  HN2'
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 CA   C
CONECT      N2     2 C   HN21
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN2'    1 N2'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
END   
HET    4BT             36
HETSYN     4BT S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
HETNAM     4BT 2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-
HETNAM   2 4BT ISOTHIOUREA
FORMUL      4BT    C12 H18 N4 S2

RESIDUE   4BU     48
CONECT      O9     1 C8
CONECT      C8     3 O9   C7   N10
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C4   H6   H6A
CONECT      C4     4 C6   N5   C2   H4
CONECT      N5     3 C4   HN5 HN5A
CONECT      C2     3 C4   O3   O1
CONECT      O3     1 C2
CONECT      O1     2 C2   HO1
CONECT      N10    3 C8   C12 HN10
CONECT      C12    3 N10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    4 C19  O21  C23  H20
CONECT      O21    2 C20 HO21
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HO1    1 O1
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    4BU             48
HETNAM     4BU (2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phen
HETNAM   2 4BU yl]amino]-5-oxo-pentanoic acid
FORMUL      4BU    C19 H22 N2 O5

RESIDUE   4BX     24
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO14    1 O14
CONECT      HN5    1 N5
END   
HET    4BX             24
HETNAM     4BX 3-(1H-benzimidazol-2-yl)propanoic acid
FORMUL      4BX    C10 H10 N2 O2

RESIDUE   4BY     22
CONECT      C1     3 N2   C3   C6
CONECT      N2     3 C1   C5   HN2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N2   C4   C9
CONECT      C6     3 C1   O8   O10
CONECT      C7     3 C4   C11  H7
CONECT      O8     1 C6
CONECT      C9     3 C5   C12  H9
CONECT      O10    2 C6  HO10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C9   C11  H12
CONECT      C13    4 C11  H13 H13A H13B
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN2    1 N2
END   
HET    4BY             22
HETNAM     4BY 5-methyl-1H-indole-2-carboxylic acid
FORMUL      4BY    C10 H9 N1 O2

RESIDUE   4BZ     21
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     3 CZ   NQ1  NQ2
CONECT      NQ1    3 CH  HQ11 HQ12
CONECT      NQ2    2 CH  HQ21
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HQ11    1 NQ1
CONECT     HQ12    1 NQ1
CONECT     HQ21    1 NQ2
END   
HET    4BZ             21
HETNAM     4BZ 4-(HYDROXYMETHYL)BENZAMIDINE
FORMUL      4BZ    C8 H10 N2 O1

RESIDUE   4C0     44
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  N12  C23  H11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C11  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 HO25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO25    1 O25
CONECT      HN7    1 N7
END   
HET    4C0             44
HETSYN     4C0 (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamin
HETSYN   2 4C0 o)-propionic acid
HETNAM     4C0 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanin
HETNAM   2 4C0 e
FORMUL      4C0    C19 H19 N3 O3

RESIDUE   4CA     98
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    4 S1P  C2B  H11  H12
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1B
CONECT      H12    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    4CA             98
HETNAM     4CA 4-HYDROXYBENZYL COENZYME A
FORMUL      4CA    C28 H42 N7 O17 P3 S1

RESIDUE   4CB     19
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX   CP5
CONECT      CX     3 CP4  OX1  OX2
CONECT      OX1    2 CX  HOX1
CONECT      OX2    1 CX
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HOX1    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    4CB             19
HETNAM     4CB 4-CARBOXYPHENYLBORONIC ACID
FORMUL      4CB    C7 H7 B1 O4

RESIDUE   4CD     41
CONECT      N1     3 C4   C3   C18
CONECT      C4     4 N1   C5   C1   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   C11
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  O2
CONECT      C17    3 C12  C16  O1
CONECT      C1     4 C4   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 N1   C2   H3   H3A
CONECT      C9     3 C8   C10  H9
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C13  C17  C18
CONECT      C14    3 C13  C15  CL1
CONECT      C16    3 C15  C17  H16
CONECT      O1     2 C17  HO1
CONECT      O2     2 C15  HO2
CONECT      C18    3 N1   C12  O3
CONECT      O3     1 C18
CONECT      CL1    1 C14
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H16    1 C16
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    4CD             41
HETNAM     4CD 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]car
HETNAM   2 4CD bonyl}benzene-1,3-diol
FORMUL      4CD    C18 H18 Cl1 N1 O3

RESIDUE   4CF     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     2 N1   CZ
CONECT      N1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 C1   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HOXT    1 OXT
END   
HET    4CF             24
HETNAM     4CF 4-cyano-L-phenylalanine
FORMUL      4CF    C10 H10 N2 O2

RESIDUE   4CH     13
CONECT      CL9    1 C4
CONECT      C4     3 CL9  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   HO7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    4CH             13
HETNAM     4CH 4-chlorophenol
FORMUL      4CH    C6 H5 Cl1 O1

RESIDUE   4CK     33
CONECT      N1     3 N2   CAS  HN1
CONECT      N2     2 N1   CAR
CONECT      N3     3 CAO  CAR  HN3
CONECT      OAA    1 CAN
CONECT      OAB    1 CAO
CONECT      OAC    2 CAN HOAC
CONECT      CAD    3 CAF  CAP  HAD
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAR  CAS  HAH
CONECT      CAI    4 CAJ  CAT  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAN    3 OAA  OAC  CAP
CONECT      CAO    3 N3   OAB  CAQ
CONECT      CAP    3 CAD  CAE  CAN
CONECT      CAQ    3 CAF  CAG  CAO
CONECT      CAR    3 N2   N3   CAH
CONECT      CAS    3 N1   CAH  CAT
CONECT      CAT    4 CAI  CAJ  CAS  HAT
CONECT      HN3    1 N3
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAT    1 CAT
CONECT      HN1    1 N1
END   
HET    4CK             33
HETNAM     4CK 4-[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]benzoic aci
HETNAM   2 4CK d
FORMUL      4CK    C14 H13 N3 O3

RESIDUE   4CL     14
CONECT      CL9    1 C4
CONECT      C4     3 CL9  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O7   C2
CONECT      O7     2 C1   HO7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C4   C2   H3
CONECT      O8     2 C2   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO8    1 O8
END   
HET    4CL             14
HETNAM     4CL 4-CHLOROBENZENE-1,2-DIOL
FORMUL      4CL    C6 H5 Cl1 O2

RESIDUE   4CM     24
CONECT      C1     3 C2   C6   C7
CONECT      O1     2 P1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 P1
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      C4     3 C3   C5   P1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      P1     4 O1   O2   C4   C8
CONECT      C8     4 P1   H81  H82  H83
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    4CM             24
HETNAM     4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID
FORMUL      4CM    C8 H11 N2 O2 P1

RESIDUE   4CO    100
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  CB
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C2B  CB
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B  H2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      CB     4 S1P  C1B  H1B H2BX
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H1B    1 CB
CONECT     H2BX    1 CB
END   
HET    4CO            100
HETNAM     4CO 4-HYDROXYPHENACYL COENZYME A
FORMUL      4CO    C29 H42 N7 O18 P3 S1

RESIDUE   4CP     47
CONECT      C1     3 C2   C6   CL7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C1
CONECT      S8     2 C4   C9
CONECT      C9     4 S8   C10 H9C1 H9C2
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C25  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  N23  N24
CONECT      N23    2 C22  H23
CONECT      N24    3 C22 H241 H242
CONECT      C25    3 C13  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    4CP             47
HETNAM     4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANID
HETNAM   2 4CP INO-PHENYL)-PROPIONAMIDE
FORMUL      4CP    C18 H20 Cl1 N5 O2 S1

RESIDUE   4CR     44
CONECT      O4A    1 C4A
CONECT      C4A    3 O4A  N4   O4
CONECT      N4     3 C4A  C4B  CN4
CONECT      C4B    4 N4   C4C H4B1 H4B2
CONECT      C4C    4 C4B H4C1 H4C2 H4C3
CONECT      CN4    4 N4  HN41 HN42 HN43
CONECT      O4     2 C4A  C4
CONECT      C4     3 O4   C3   C5
CONECT      C3     3 C4   C2   C8
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C9  H1C1 H1C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C1   C8   N10  H9
CONECT      N10    3 C9   C10  C11
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     HN41    1 CN4
CONECT     HN42    1 CN4
CONECT     HN43    1 CN4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    4CR             44
HETNAM     4CR (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[
HETNAM   2 4CR (1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
FORMUL      4CR    C17 H23 N2 O2 1+

RESIDUE   4CS     20
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CAD  HB1  HB2
CONECT      CAD    4 CB   NAG HAD1 HAD2
CONECT      NAG    3 CAD  CAI HNAG
CONECT      CAI    3 NAG  CAA  N
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      N      2 CA   CAI
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HNAG    1 NAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    4CS             20
HETSYN     4CS ECTOINE
HETNAM     4CS (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC
HETNAM   2 4CS  ACID
FORMUL      4CS    C6 H10 N2 O2

RESIDUE   4CT     46
CONECT      N1     2 C2   C6
CONECT      CL1    1 C11
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C1'    4 N1'  C4'  H1' H1'A
CONECT      N1'    3 C1'  C10  C2'
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      C11    3 CL1  C13  C9'
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C7'  H14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  S6'  H5' H5'A
CONECT      S6'    2 C5'  C7'
CONECT      C7'    3 C14  S6'  C8'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C11  C8'  H9'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
END   
HET    4CT             46
HETNAM     4CT (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 4CT hyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-o
HETNAM   3 4CT l
FORMUL      4CT    C18 H20 Cl1 N5 O1 S1

RESIDUE   4CY     18
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN  HNXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H8
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CCS    2 SD   NSC
CONECT      SD     2 CCS  CG
CONECT      CG     4 CB   SD   HG   HGA
CONECT      NSC    1 CCS
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOXT    1 OXT
CONECT     HNXT    1 N
CONECT      H8     1 CA
END   
HET    4CY             18
HETNAM     4CY nitrilo-L-methionine
FORMUL      4CY    C5 H8 N2 O2 S1

RESIDUE   4D7     38
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N15  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12 HO13
CONECT      O14    1 C12
CONECT      N15    3 C11  C16 HN15
CONECT      C16    3 N15  C17  O18
CONECT      C17    3 C16  C19  C22
CONECT      O18    1 C16
CONECT      C19    3 C17  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C19  H23 H23A H23B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT     HN15    1 N15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HN5    1 N5
END   
HET    4D7             38
HETSYN     4D7 (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carb
HETSYN   2 4D7 onyl)-amino]-propionic acid
HETNAM     4D7 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbony
HETNAM   2 4D7 l]-D-alanine
FORMUL      4D7    C16 H15 N3 O4

RESIDUE   4D9     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C1   N5   C7
CONECT      C7     3 C4   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    3 C11  O14  O15
CONECT      N13    3 C11  C16 HN13
CONECT      O14    1 C12
CONECT      O15    2 C12 HO15
CONECT      C16    3 N13  C17  O18
CONECT      C17    3 C16  C19  S20
CONECT      O18    1 C16
CONECT      C19    3 C17  C22  H19
CONECT      S20    2 C17  C21
CONECT      C21    3 S20  C22  C26
CONECT      C22    3 C19  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HO15    1 O15
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN5    1 N5
END   
HET    4D9             41
HETSYN     4D9 (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benz
HETSYN   2 4D9 oimidazol-2-yl)-propionic acid
HETNAM     4D9 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbony
HETNAM   2 4D9 l)-D-alanine
FORMUL      4D9    C19 H15 N3 O3 S1

RESIDUE   4DB     38
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAR  HB   HBA
CONECT      CAD    4 NAN  HAD HADA HADB
CONECT      CAE    4 NAN  HAE HAEA HAEB
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAI  CAM  HAH
CONECT      CAI    3 CAF  CAH  NAN
CONECT      CAJ    3 CAL  NAO  OAP
CONECT      CAK    3 CAM  NAO  OAQ
CONECT      CAL    3 CAG  CAJ  CAM
CONECT      CAM    3 CAH  CAK  CAL
CONECT      NAN    3 CAD  CAE  CAI
CONECT      NAO    3 CAJ  CAK  CAR
CONECT      OAP    1 CAJ
CONECT      OAQ    1 CAK
CONECT      CAR    4 CB   NAO  HAR HARA
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HOXT    1 OXT
END   
HET    4DB             38
HETNAM     4DB (2S)-2-amino-4-[5-(dimethylamino)-1,3-dioxo-1,3-dihydro
HETNAM   2 4DB -2H-isoindol-2-yl]butanoic acid
FORMUL      4DB    C14 H17 N3 O4

RESIDUE   4DC     47
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C8   C17  HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C1   C8   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C12  C15  H16 H16A
CONECT      C17    3 N7   S18  N21
CONECT      S18    2 C17  C19
CONECT      C19    3 S18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C17  C20
CONECT      S22    4 C4   C23  O24  O25
CONECT      C23    4 S22  H23 H23A H23B
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    4DC             47
HETNAM     4DC (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-
HETNAM   2 4DC thiazol-2-yl)propanamide
FORMUL      4DC    C18 H22 N2 O3 S2

RESIDUE   4DE     38
CONECT      O3     1 C2
CONECT      C2     3 O3   O4   C1
CONECT      O4     2 C2   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     3 C2   C7   C12
CONECT      C7     3 C1   C8   N9
CONECT      C8     4 C7   H81  H82  H83
CONECT      N9     2 C7   N10
CONECT      N10    3 N9   C12  C11
CONECT      C12    3 C1   N10  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    3 N10  C14  C20
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    4DE             38
HETNAM     4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYL
HETNAM   2 4DE IC ACID ETHYL ESTER
FORMUL      4DE    C15 H18 N2 O3

RESIDUE   4DG     32
CONECT      P      4 O5'  OP1  OP2  O61
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  H1' H1'A
CONECT      C4'    4 O4'  C5'  H4' H4'A
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H11
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O61    2 P    H12
xxCONECT      H11    1 OP2
xxCONECT      H12    1 O61
END   
HET    4DG             32
HETSYN     4DG acyclic guanosine monophosphate
HETNAM     4DG 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth
HETNAM   2 4DG yl dihydrogen phosphate
FORMUL      4DG    C8 H12 N5 O6 P1

RESIDUE   4DH     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C6   H4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  N15  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      N15    3 C11  C16 HN15
CONECT      C16    3 N15  C17  O18
CONECT      C17    3 C16  N19  C22
CONECT      O18    1 C16
CONECT      N19    3 C17  N20  C23
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22  C24
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N19  H23 H23A H23B
CONECT      C24    3 C21  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO14    1 O14
CONECT     HN15    1 N15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN5    1 N5
END   
HET    4DH             48
HETSYN     4DH (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-5-phenyl-2H-
HETSYN   2 4DH pyrazole-3-carbonyl)-amino]-propionic acid
HETNAM     4DH 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyraz
HETNAM   2 4DH ol-5-yl)carbonyl]-D-alanine
FORMUL      4DH    C21 H19 N5 O3

RESIDUE   4DI     28
CONECT      C1     3 S    N2   N3
CONECT      S      2 C1   C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   C7
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     2 C1   HN3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
END   
HET    4DI             28
HETSYN     4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N-DIMETHY
HETSYN   2 4DI LAMINO)BUTYLISOTHIOUREA
HETNAM     4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
FORMUL      4DI    C7 H17 N3 S1

RESIDUE   4DM     45
CONECT      C4     4 C3   C41  H4   H4A
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   C21
CONECT      C1     3 C2   C1C  O1
CONECT      C5     4 C51  C41  H5   H5A
CONECT      C6     3 C61  C62  C51
CONECT      O12    1 C12
CONECT      C12    3 O12  C1B  C1C
CONECT      C1B    3 C12  C11  C51
CONECT      C11    3 C1B  O11  C1A
CONECT      O11    2 C11 HO11
CONECT      C1A    3 C11  C10  C61
CONECT      C10    3 C1A  O10  C9
CONECT      O10    2 C10 HO10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C61  H7
CONECT      C61    3 C6   C1A  C7
CONECT      C62    4 C6   H62 H62A H62B
CONECT      C51    3 C5   C6   C1B
CONECT      C1C    4 C1   C12  O1C  C41
CONECT      O1     1 C1
CONECT      O1C    2 C1C HO1C
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN2A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HO11    1 O11
CONECT     HO10    1 O10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT     HO1C    1 O1C
CONECT      H41    1 C41
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    4DM             45
HETNAM     4DM (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo
HETNAM   2 4DM -1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
FORMUL      4DM    C20 H17 N1 O7

RESIDUE   4DP     35
CONECT      OAP    1 CAJ
CONECT      CAJ    3 OAP  CAL  NAN
CONECT      CAL    3 CAJ  CAG  CAK
CONECT      CAG    3 CAL  CAH  HAG
CONECT      CAH    3 CAG  NAM  CAE
CONECT      NAM    3 CAH  CAD  CAC
CONECT      CAD    4 NAM HAD1 HAD2 HAD3
CONECT      CAC    4 NAM HAC1 HAC2 HAC3
CONECT      CAE    3 CAH  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAL  CAF  CAI
CONECT      CAI    3 CAK  OAO  NAN
CONECT      OAO    1 CAI
CONECT      NAN    3 CAJ  CAI  CB
CONECT      CB     4 NAN  CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HAG    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    4DP             35
HETSYN     4DP 4-(N,N-DIMETHYLAMINO)PHTHALIMIDOALANYL; DAPA
HETNAM     4DP 3-[5-(DIMETHYLAMINO)-1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-
HETNAM   2 4DP 2-YL]-L-ALANINE
FORMUL      4DP    C13 H15 N3 O4

RESIDUE   4DU     37
CONECT      OP2    1 P
CONECT      P      4 OP2  OP1  O5'  O1
CONECT      OP1    2 P    H1T
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C3   C5
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H12  H13
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H14
CONECT      O1     2 P    H15
xxCONECT      H1T    1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      H14    1 C8
xxCONECT      H15    1 O1
END   
HET    4DU             37
HETNAM     4DU 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 4DU -1H-imidazo[4,5-c]pyridin-4-amine
FORMUL      4DU    C11 H15 N4 O6 P1

RESIDUE   4DX     22
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C2   C6   O8   H7
CONECT      O8     2 C7   HO8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
END   
HET    4DX             22
HETSYN     4DX trans-2-methylcyclohexanol
HETNAM     4DX (1S,2S)-2-methylcyclohexanol
FORMUL      4DX    C7 H14 O1

RESIDUE   4E6     44
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  H16 H16A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    4E6             44
HETNAM     4E6 (4E,6E)-hexadeca-1,4,6-triene
FORMUL      4E6    C16 H28

RESIDUE   4EA     50
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C9   H4
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   N1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 C4   N1   H9
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     3 C12  C16  HN2
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C13  C16  C25
CONECT      C18    3 N3   C22  H18
CONECT      N3     2 C18  C19
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  O1
CONECT      O1     2 C22  C24
CONECT      C24    4 O1   C23 H241 H242
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 HN41 HN42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    4EA             50
HETNAM     4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]
HETNAM   2 4EA PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
FORMUL      4EA    C23 H22 N4 O1

RESIDUE   4EB     66
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   C40
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   S6   C38
CONECT      S6     2 C5   C7
CONECT      C7     4 S6   C8   H10  H11
CONECT      C8     4 C7   N9   H12  H13
CONECT      N9     3 C8   C10  H14
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H16
CONECT      C12    3 C11  C13  H15
CONECT      C13    3 C12  C14  S19
CONECT      C14    3 C13  C15  H17
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      S19    4 C13  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  C23  H18
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H20
CONECT      C30    3 C25  C29  H19
CONECT      C31    3 C28  C32  C37
CONECT      C32    3 C31  C33  H26
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 C33  F35  C36
CONECT      F35    1 C34
CONECT      C36    3 C34  C37  H24
CONECT      C37    3 C31  C36  H23
CONECT      C38    3 C5   C39  C40
CONECT      C39    4 C38  H7   H8   H9
CONECT      C40    3 C2   C38  H3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N9
CONECT      H16    1 C11
CONECT      H15    1 C12
CONECT      H17    1 C14
CONECT      H18    1 N22
CONECT      H22    1 C26
CONECT      H21    1 C27
CONECT      H20    1 C29
CONECT      H19    1 C30
CONECT      H26    1 C32
CONECT      H25    1 C33
CONECT      H24    1 C36
CONECT      H23    1 C37
CONECT      H7     1 C39
CONECT      H8     1 C39
CONECT      H9     1 C39
CONECT      H3     1 C40
END   
HET    4EB             66
HETNAM     4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N-[(4'
HETNAM   2 4EB -FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITROBENZENESULF
HETNAM   3 4EB ONAMIDE
FORMUL      4EB    C29 H26 F1 N3 O5 S2

RESIDUE   4F3     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N9
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   H9
CONECT      F10    1 C2
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    3 C11  N13  C16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C22
CONECT      N15    3 C14  C16  C18
CONECT      C16    3 C12  N15  O17
CONECT      O17    2 C16  H17
CONECT      C18    4 N15  C   H181 H182
CONECT      C      3 C18  O    OXT
CONECT      O      1 C
CONECT      C22    4 C14  C23  N    H22
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23 HO42
CONECT      C25    4 C23 H251 H252 H253
CONECT      N      3 C22  H    HN2
CONECT      OXT    2 C    HXT
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO42    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    4F3             45
HETNAM     4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3-YL
HETNAM   2 4F3 METHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      4F3    C17 H19 F1 N4 O4

RESIDUE   4F8     25
CONECT      N4C    2 C5C  C7D
CONECT      C5C    3 N4C  C6C  C6
CONECT      C6C    3 C5C  C7C  N3
CONECT      C7C    3 C6C  O8C  O9C
CONECT      O8C    1 C7C
CONECT      O9C    2 C7C  H9C
CONECT      C1D    3 C2D  C6D  C7D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C3D  C5D  H4D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C7D    3 N4C  C1D  N3
CONECT      O      1 C6
CONECT      O2     2 C6   H2
CONECT      N3     3 C6C  C7D  H3
CONECT      C6     3 C5C  O    O2
CONECT      H3     1 N3
CONECT      H9C    1 O9C
CONECT      H2D    1 C2D
CONECT      H6D    1 C6D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H2     1 O2
END   
HET    4F8             25
HETNAM     4F8 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID
FORMUL      4F8    C11 H8 N2 O4

RESIDUE   4FA     19
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   C6   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C7   HC5
CONECT      C6     3 C3   C7   HC6
CONECT      C7     3 C5   C6   F8
CONECT      F8     1 C7
CONECT      C13    4 C4   O14 H131 H132
CONECT      O14    2 C13  H14
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 O14
END   
HET    4FA             19
HETNAM     4FA 4-FLUOROPHENETHYL ALCOHOL
FORMUL      4FA    C8 H9 F1 O1

RESIDUE   4FB     17
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CBX  N    HA
CONECT      CBX    4 CA   CGX HBX1 HBX2
CONECT      CGX    4 CBX  FGX  CDX  HGX
CONECT      FGX    1 CGX
CONECT      CDX    4 CGX  N   HDX1 HDX2
CONECT      N      3 CA   CDX  HT1
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT      HGX    1 CGX
CONECT     HDX1    1 CDX
CONECT     HDX2    1 CDX
CONECT      HT1    1 N
CONECT      HXT    1 OXT
END   
HET    4FB             17
HETNAM     4FB (4S)-4-FLUORO-L-PROLINE
FORMUL      4FB    C5 H8 F1 N1 O2

RESIDUE   4FC     25
CONECT      C1     3 C2   C6   HA1
CONECT      C2     3 C1   C3   F1
CONECT      C3     3 C2   C4   HA2
CONECT      C4     3 C3   C5   HB1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   HB2
CONECT      C7     3 C8   C12  HC2
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  HC1
CONECT      C10    3 C9   C11  HD2
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  HD1
CONECT      F1     1 C2
CONECT      C13    3 C11  O1   O2
CONECT      O1     2 C13  HO1
CONECT      O2     1 C13
CONECT      HA1    1 C1
CONECT      HA2    1 C3
CONECT      HB1    1 C4
CONECT      HB2    1 C6
CONECT      HC2    1 C7
CONECT      HC1    1 C9
CONECT      HD2    1 C10
CONECT      HD1    1 C12
CONECT      HO1    1 O1
END   
HET    4FC             25
HETNAM     4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
FORMUL      4FC    C13 H9 F1 O2

RESIDUE   4FE     24
CONECT      C8     4 O4   H8   H8A  H8B
CONECT      O4     2 C8   C5
CONECT      C5     3 O4   C6   C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C10
CONECT      C3     3 C2   C1   H3
CONECT      O3     2 C1   HO3
CONECT      C1     3 C5   C3   O3
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C9   H4
CONECT      C9     3 C4   O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   HO1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    4FE             24
HETSYN     4FE 3-(3-HYDROXY-4-METHOXYPHENYL)-2-PROPENOIC ACID
HETNAM     4FE (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
FORMUL      4FE    C10 H10 O4

RESIDUE   4FF     25
CONECT      O14    2 C12  H14
CONECT      C12    3 O14  O13  C10
CONECT      O13    1 C12
CONECT      C10    3 C12  C9   N11
CONECT      C9     3 C10  N8   C15
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   N11  C6
CONECT      N11    2 C10  C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C15    4 C9  H151 H152 H153
CONECT      H14    1 O14
CONECT      H8     1 N8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    4FF             25
HETNAM     4FF 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      4FF    C11 H10 N2 O2

RESIDUE   4FI     51
CONECT      C1     3 C11  C25  H1
CONECT      C2     3 C3   C4   C11
CONECT      C3     3 C2   C26  H3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   C6   N7   H5
CONECT      C6     3 C5   O8   O9
CONECT      N7     3 C5   C10  HN7
CONECT      O8     1 C6
CONECT      O9     2 C6   HO9
CONECT      C10    3 N7   O12  C13
CONECT      C11    3 C1   C2   H11
CONECT      O12    1 C10
CONECT      C13    3 C10  N14  C17
CONECT      N14    3 C13  N15  C24
CONECT      N15    2 N14  C16
CONECT      C16    3 N15  C17  C18
CONECT      C17    3 C13  C16  H17
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 N14  H24 H24A H24B
CONECT      C25    3 C1   C26  C30
CONECT      C26    3 C3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    4FI             51
HETNAM     4FI (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-
HETNAM   2 4FI 3-naphthalen-2-yl-propanoic acid
FORMUL      4FI    C24 H21 N3 O3

RESIDUE   4FJ     68
CONECT      C11    4 C8   H1   H2   H3
CONECT      C13    3 C14  C12  H4
CONECT      C14    3 C13  C15  H5
CONECT      C16    4 C17  N2   H6   H7
CONECT      C17    4 C16  C23  C26  C18
CONECT      C19    3 C22  C18  N2
CONECT      C21    3 C22  C20  N5
CONECT      C22    3 C19  C21  H8
CONECT      C23    4 C17  C24  H9   H10
CONECT      C24    4 C23  O1   H11  H12
CONECT      C25    4 O1   C26  H13  H14
CONECT      C27    4 C28  N5   H15  H16
CONECT      C28    4 C27  O2   H17  H18
CONECT      C30    4 N5   C29  H19  H20
CONECT      O1     2 C24  C25
CONECT      C26    4 C17  C25  H21  H22
CONECT      C18    3 C17  C19  N4
CONECT      N4     2 C18  C20
CONECT      C20    3 C21  N4   H23
CONECT      N5     3 C21  C27  C30
CONECT      O2     2 C28  C29
CONECT      C29    4 C30  O2   H24  H25
CONECT      N2     3 C16  C19  C7
CONECT      C7     3 N2   C8   C1
CONECT      C8     3 C11  C7   C9
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H26
CONECT      C5     3 C6   C4   H27
CONECT      C4     3 C5   F1   C3
CONECT      F1     1 C4
CONECT      C3     3 C4   C2   H28
CONECT      C2     3 C1   C3   N1
CONECT      N1     2 C2   C9
CONECT      C9     3 C8   N1   C10
CONECT      C10    3 C9   C12  N3
CONECT      C12    3 C13  C10  H29
CONECT      C15    3 C14  N3   H30
CONECT      N3     2 C10  C15
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 C22
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C20
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C6
CONECT      H27    1 C5
CONECT      H28    1 C3
CONECT      H29    1 C12
CONECT      H30    1 C15
END   
HET    4FJ             68
HETNAM     4FJ 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'
HETNAM   2 4FJ -(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,
HETNAM   3 4FJ 3'-pyrrolo[3,2-b]pyridine]
FORMUL      4FJ    C30 H30 F1 N5 O2

RESIDUE   4FP     30
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    4FP             30
HETNAM     4FP 4-(4-FLUOROBENZYL)PIPERIDINE
FORMUL      4FP    C12 H16 F1 N1

RESIDUE   4FR     79
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C22  C33  C29
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C23    3 C22  C18  H23
CONECT      C22    3 C28  C23  C21
CONECT      C17    3 C26  C12  N16
CONECT      C20    3 C19  CL   C21
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N8   N14
CONECT      O40    1 C41
CONECT      C41    3 O40  N42  C50
CONECT      N42    3 C41  C43 HN42
CONECT      C43    4 N42  C45  C44  H43
CONECT      C45    4 C43  C46  H45 H45A
CONECT      C46    4 C45  N47  H46 H46A
CONECT      N47    3 C46  C48  C49
CONECT      C48    4 N47  H48 H48A H48B
CONECT      C49    4 N47  C44  H49 H49A
CONECT      C44    4 C43  C49  H44 H44A
CONECT      C50    3 C41  C55  C51
CONECT      C55    3 C50  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C52  N8
CONECT      C52    3 C57  O53  C51
CONECT      O53    2 C52  C54
CONECT      C54    4 O53  H54 H54A H54B
CONECT      C51    3 C50  C52  H51
CONECT      N8     3 C9   C57  HN8
CONECT      N14    2 C13  C9
CONECT      N16    2 C17  N15
CONECT      N15    3 C11  N16  C18
CONECT      C18    3 C23  N15  C19
CONECT      C19    3 C20  C18  H19
CONECT      CL     1 C20
CONECT      C21    3 C22  C20  H21
CONECT      C33    3 C28  C34  C32
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 HN36 HN3A
CONECT      C29    3 C30  C28  H29
CONECT      C32    3 C31  C33  H32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H51    1 C51
CONECT      HN8    1 N8
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H29    1 C29
CONECT      H32    1 C32
END   
HET    4FR             79
HETSYN     4FR 3'-Chloro-5'-{6-[2-methoxy-4-(1-methyl-piperidin-4-ylca
HETSYN   2 4FR rbamoyl)-phenylamino]-3-methyl-pyrazolo[4,3-c]pyridin-1
HETSYN   3 4FR -yl}-biphenyl-2-carboxylic acid amide
HETNAM     4FR 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)
HETNAM   2 4FR carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyri
HETNAM   3 4FR din-1-yl]biphenyl-2-carboxamide
FORMUL      4FR    C34 H34 Cl1 N7 O3

RESIDUE   4FW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  F
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      F      1 CE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    4FW             27
HETNAM     4FW 4-FLUOROTRYPTOPHANE
FORMUL      4FW    C11 H11 F1 N2 O2

RESIDUE   4FY     37
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C2     4 C1   O4  H21C H22C
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C9
CONECT      C9     3 C12  N10  N8
CONECT      N10    2 C9   C11
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   C20  C11
CONECT      C20    3 C7   O22  O21
CONECT      O22    1 C20
CONECT      O21    2 C20  H21
CONECT      C11    3 N10  C7   C18
CONECT      C18    3 C11  O19  N3
CONECT      O19    1 C18
CONECT      N3     3 C18  C1   C5
CONECT      C1     4 C2   N3  H11C H12C
CONECT      C5     4 N3   C6  H51C H52C
CONECT      C6     4 C5   O4  H61C H62C
CONECT      O4     2 C2   C6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H8     1 N8
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4FY             37
HETNAM     4FY 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARB
HETNAM   2 4FY OXYLIC ACID
FORMUL      4FY    C15 H15 N3 O4

RESIDUE   4FZ     19
CONECT      O      1 C6
CONECT      C1     3 N1   C2   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C8
CONECT      N2     2 C1   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 O    C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    4FZ             19
HETSYN     4FZ 4-formylbenzimidamide
HETNAM     4FZ 4-formylbenzenecarboximidamide
FORMUL      4FZ    C8 H8 N2 O1

RESIDUE   4G2     25
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C10
CONECT      O13    2 C12  H13
CONECT      C10    3 C12  C9   N11
CONECT      C9     3 C10  N8   C15
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   N11  C6
CONECT      N11    2 C10  C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      CL1    1 C2
CONECT      C15    4 C9  H151 H152 H153
CONECT      H13    1 O13
CONECT      H8     1 N8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    4G2             25
HETNAM     4G2 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC 
HETNAM   2 4G2 ACID
FORMUL      4G2    C11 H9 Cl1 N2 O2

RESIDUE   4G5     36
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C5
CONECT      C5     3 C9   N1   N4
CONECT      N1     2 C5   C2
CONECT      N4     3 C5   C3   H4
CONECT      C3     3 N4   C15  C2
CONECT      C15    3 C3   O17  O16
CONECT      O17    2 C15  H17
CONECT      O16    1 C15
CONECT      C2     3 N1   C3   C6
CONECT      C6     3 C2   O8   N7
CONECT      O8     1 C6
CONECT      N7     3 C6   C22  C18
CONECT      C22    4 N7  H221 H222 H223
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    3 C18  O21  N20
CONECT      O21    1 C19
CONECT      N20    3 C19 H201 H202
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT      H17    1 O17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    4G5             36
HETNAM     4G5 4-[(2-amino-2-oxoethyl)(methyl)carbamoyl]-2-phenyl-1H-i
HETNAM   2 4G5 midazole-5-carboxylic acid
FORMUL      4G5    C14 H14 N4 O4

RESIDUE   4G8     45
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  C18
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C25  C15
CONECT      C25    4 N17  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      C15    3 N17  O16  C9
CONECT      O16    1 C15
CONECT      C9     3 C15  N8   C10
CONECT      N8     2 C9   C1
CONECT      C10    3 C9   C12  N11
CONECT      C12    3 C10  O14  O13
CONECT      O14    1 C12
CONECT      O13    2 C12  H13
CONECT      N11    3 C10  C1   H11
CONECT      C1     3 N8   N11  C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H11    1 N11
CONECT      H13    1 O13
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4G8             45
HETNAM     4G8 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOL
HETNAM   2 4G8 E-5-CARBOXYLIC ACID
FORMUL      4G8    C20 H17 N3 O5

RESIDUE   4GA     39
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    2 PAS HOAB
CONECT      OAC    2 PAT HOAC
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 PAS HOAE
CONECT      OAF    1 PAS
CONECT      OAG    2 PAT HOAG
CONECT      OAH    1 PAT
CONECT      CAI    3 CAJ  NAP  HAI
CONECT      CAJ    3 CAI  NAQ  HAJ
CONECT      CAK    3 NAP  NAQ  HAK
CONECT      CAL    4 CAA  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  NAP  HAN HANA
CONECT      CAO    4 NAQ  CAR  HAO HAOA
CONECT      NAP    3 CAI  CAK  CAN
CONECT      NAQ    3 CAJ  CAK  CAO
CONECT      CAR    4 OAD  CAO  PAS  PAT
CONECT      PAS    4 OAB  OAE  OAF  CAR
CONECT      PAT    4 OAC  OAG  OAH  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
xxCONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    4GA             39
HETNAM     4GA 1-butyl-3-(2-hydroxy-2,2-diphosphonoethyl)-1H-imidazol-
HETNAM   2 4GA 3-ium
FORMUL      4GA    C9 H19 N2 O7 P2 1+

RESIDUE   4GC     87
CONECT      C1A    4 C2A  O1Y  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1Y    2 C1A  H1Y
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C4D HOD4
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1Y    1 O1Y
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD4    1 O4D
CONECT     HOD6    1 O6D
CONECT      H1A    1 C1A
END   
HET    4GC             87
HETNAM     4GC Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 4GC 4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose
FORMUL      4GC    C24 H42 O21

RESIDUE   4GE     42
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   N8   N11
CONECT      N8     3 C7   C9   H8
CONECT      N11    2 C7   C10
CONECT      C10    3 N11  C13  C9
CONECT      C13    3 C10  O15  O14
CONECT      O15    1 C13
CONECT      O14    2 C13  H14
CONECT      C9     3 N8   C10  C16
CONECT      C16    3 C9   O18  N17
CONECT      O18    1 C16
CONECT      N17    3 C16  C21  C19
CONECT      C21    4 N17 H211 H212 H213
CONECT      C19    4 N17  C20 H191 H192
CONECT      C20    3 C19  C22  C26
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 N8
CONECT      H14    1 O14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    4GE             42
HETNAM     4GE 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDA
HETNAM   2 4GE ZOLE-4-CARBOXYLIC ACID
FORMUL      4GE    C19 H16 Cl1 N3 O3

RESIDUE   4GH    157
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  C5M H4AA H4AB
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    4GH            157
HETNAM     4GH N-{(2S,3R)-1-[(4-deoxy-alpha-D-xylo-hexopyranosyl)oxy]-
HETNAM   2 4GH 3-hydroxyoctadecan-2-yl}hexacosanamide
FORMUL      4GH    C50 H99 N1 O7

RESIDUE   4GI     54
CONECT      C      3 C1   C5   H1
CONECT      N      3 S    C6   C10
CONECT      O      1 S
CONECT      S      4 N    O    O1   C4
CONECT      C1     3 C    C2   H2
CONECT      O1     1 S
CONECT      C2     3 C1   C3   N1
CONECT      O2     1 C11
CONECT      C3     3 C2   C4   H4
CONECT      O3     2 C11  C12
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C    C4   H5
CONECT      C6     4 N    C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 N    C9   C11  H14
CONECT      C11    3 O2   O3   C10
CONECT      C12    4 O3   C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C13  H19  H20  C15
CONECT      H1     1 C
CONECT      H2     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C18  C20  H24
CONECT      C20    3 C15  C19  H25
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      N1     3 C2   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
END   
HET    4GI             54
HETNAM     4GI hydroxy(oxo)[3-({(2S)-2-[(3-phenylpropoxy)carbonyl]pipe
HETNAM   2 4GI ridin-1-yl}sulfonyl)phenyl]ammonium
FORMUL      4GI    C21 H24 N2 O6 S1

RESIDUE   4GP     30
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     3 C7   O8   O9
CONECT      O7     1 C7
CONECT      O8     2 C8   HO8
CONECT      O9     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HO8    1 O8
END   
HET    4GP             30
HETNAM     4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID
FORMUL      4GP    C8 H13 N1 O8

RESIDUE   4GU     25
CONECT      C1     3 C2   N4   N6
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   N7   N8
CONECT      N4     3 C1   C9   HN4
CONECT      N5     2 N8   C11
CONECT      N6     2 C1   C10
CONECT      N7     2 C3   C10
CONECT      N8     3 C3   N5   HN8
CONECT      C9     3 N4   C12  C14
CONECT      C10    3 N6   N7   H10
CONECT      C11    3 C2   N5   H11
CONECT      C12    3 C9   F13  C15
CONECT      F13    1 C12
CONECT      C14    3 C9   C16  H14
CONECT      C15    3 C12  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      HN4    1 N4
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    4GU             25
HETNAM     4GU N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      4GU    C11 H8 F1 N5

RESIDUE   4GW     48
CONECT      CBD    3 OAD  CBE  H1
CONECT      OAD    1 CBD
CONECT      CBE    3 CBD  SBB  CAP
CONECT      SBB    2 CBE  CBF
CONECT      CAP    3 CBE  CAQ  H4
CONECT      CAQ    3 CAP  CBF  H5
CONECT      CBF    3 SBB  CAQ  CBG
CONECT      CBG    3 CBF  CAR  CBH
CONECT      CAR    3 CBG  NBS  H7
CONECT      CBH    3 CBG  OAE  NAV
CONECT      OAE    1 CBH
CONECT      NAV    3 CBH  CBI  H8
CONECT      CBI    3 NAV  OAF  NBS
CONECT      OAF    1 CBI
CONECT      NBS    3 CAR  CBI  C1'
CONECT      C1'    4 NBS  O4'  C2'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H10
CONECT      O2'    2 C2'  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      C4'    4 O4'  C3'  C5'  H14
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 C5'  PBT
CONECT      PBT    4 O5'  OAN  OAG  OBA
CONECT      OAN    1 PBT
CONECT      OAG    2 PBT  H17
CONECT      OBA    2 PBT  PBU
CONECT      PBU    4 OBA  OAO  OAH  O1
CONECT      OAO    2 PBU  H18
CONECT      OAH    2 PBU  H19
CONECT      O1     1 PBU
CONECT      H1     1 CBD
CONECT      H4     1 CAP
CONECT      H5     1 CAQ
CONECT      H7     1 CAR
CONECT      H8     1 NAV
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
xxCONECT      H17    1 OAG
xxCONECT      H18    1 OAO
xxCONECT      H19    1 OAH
END   
HET    4GW             48
HETNAM     4GW 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphos
HETNAM   2 4GW phate)
FORMUL      4GW    C14 H16 N2 O13 P2 S1

RESIDUE   4H0     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      C5     4 C    O4   H5   H8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      H2     1 N
CONECT      O4     2 C5   C6
CONECT      H5     1 C5
CONECT      H8     1 C5
CONECT      C6     3 O4   C7   C11
CONECT      C7     3 C6   C8   F1
CONECT      C8     3 C7   C9   F2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  F3
CONECT      C11    3 C6   C10  F4
CONECT      F1     1 C7
CONECT      F2     1 C8
CONECT      H9     1 C9
CONECT      F3     1 C10
CONECT      F4     1 C11
END   
HET    4H0             29
HETNAM     4H0 (3S)-3-amino-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentan
HETNAM   2 4H0 oic acid
FORMUL      4H0    C11 H9 F4 N1 O4

RESIDUE   4HA     18
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      HA     1 OA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
END   
HET    4HA             18
HETNAM     4HA 4-HYDROXYBUTAN-1-AMINIUM
FORMUL      4HA    C4 H12 N1 O1 1+

RESIDUE   4HB     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  OA4  CA5
CONECT      OA4    2 CA4  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  OAM
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      OAM    2 CB4  HAM
CONECT      HA2    1 CA2
CONECT      HA6    1 CA6
CONECT      HA3    1 CA3
CONECT      HA4    1 OA4
CONECT      HA5    1 CA5
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HAM    1 OAM
END   
HET    4HB             24
HETNAM     4HB 4,4'-DIHYDROXYBIPHENYL
FORMUL      4HB    C12 H10 O2

RESIDUE   4HC     18
CONECT      CA     3 CA2  CA6  HA
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HA6
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HA6    1 OA6
END   
HET    4HC             18
HETSYN     4HC 4-HYDROXY-1-BENZOPYRAN-2-ONE; 4-HYDROXYCOUMARIN
HETNAM     4HC 4-HYDROXY-2H-CHROMEN-2-ONE
FORMUL      4HC    C9 H6 O3

RESIDUE   4HD     57
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5   O3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      O3     2 C4   H3
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 O3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    4HD             57
HETNAM     4HD (4S,5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16
HETNAM   2 4HD ,19-hexaenoic acid
FORMUL      4HD    C22 H32 O3

RESIDUE   4HF     54
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C4A    3 C5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     3 C8A  C7   HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C5   C7   C9   H6
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C3' H101 H102
CONECT      C3'    3 C10  S2'  C4'
CONECT      S2'    2 C3'  C1'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C1'    3 S2'  C5'  C11
CONECT      C11    3 C1'  O11  N
CONECT      O11    1 C11
CONECT      N      3 C11  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OX1  OX2
CONECT      OX1    2 C    HX1
CONECT      OX2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HX1    1 OX1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    4HF             54
HETSYN     4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; LY30
HETSYN   2 4HF 9887
HETNAM     4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRID
HETNAM   2 4HF O[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLU
HETNAM   3 4HF TAMIC ACID
FORMUL      4HF    C19 H23 N5 O6 S1

RESIDUE   4HG     28
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   I1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   N1   H7
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   C10
CONECT      C9     3 C5   C8   O1
CONECT      I1     1 C3
CONECT      O1     2 C9   HO1
CONECT      C10    3 C8   O3   N2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O2   O4
CONECT      O2     2 C12  HO2
CONECT      O3     1 C10
CONECT      O4     1 C12
CONECT      N2     3 C10  C11  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      HN2    1 N2
END   
HET    4HG             28
HETNAM     4HG N-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      4HG    C12 H9 I1 N2 O4

RESIDUE   4HI     68
CONECT      N1     3 C5   C7   C12
CONECT      N3     2 C5   C2
CONECT      C4     4 N2   C32  H4   H4A
CONECT      C5     3 N1   N3   C27
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C4   C3   HN2
CONECT      C32    3 C4   C17  C26
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      C2     3 N3   C3   C12
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     2 C36  HO6
CONECT      O7     1 C36
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    4HI             68
HETNAM     4HI (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-
HETNAM   2 4HI methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic a
HETNAM   3 4HI cid
FORMUL      4HI    C27 H32 F1 N3 O5

RESIDUE   4HK     48
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   N2   C3
CONECT      N2     2 C2   C6
CONECT      C6     3 N2   C5   H4
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H2
CONECT      C7     3 C5   C9   N3
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H5   H6
CONECT      C11    3 C10  C22  C12
CONECT      C22    3 C11  C8   C21
CONECT      C8     3 C9   C22  N4
CONECT      N4     2 C8   N3
CONECT      N3     3 C7   N4   H1
CONECT      C21    3 C22  C18  H17
CONECT      C18    3 C21  C19  C13
CONECT      C19    4 C18  C20  H16  H15
CONECT      C20    4 C19 H201 H202 H203
CONECT      C13    3 C18  C12  O1
CONECT      C12    3 C11  C13  H7
CONECT      O1     2 C13  C14
CONECT      C14    4 O1   C17  C15  H8
CONECT      C17    4 C14  O2   H14  H13
CONECT      O2     2 C17  C16
CONECT      C16    4 O2   C15  H12  H11
CONECT      C15    4 C14  C16  H9   H10
CONECT      H4     1 C6
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H1     1 N3
CONECT      H17    1 C21
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H12    1 C16
CONECT      H11    1 C16
CONECT      H9     1 C15
CONECT      H10    1 C15
END   
HET    4HK             48
HETNAM     4HK 5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydro
HETNAM   2 4HK indeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
FORMUL      4HK    C22 H20 N4 O2

RESIDUE   4HL     41
CONECT      C1     4 NX1  C3'  H11  H12
CONECT      NX1    3 C1   NX2  H3
CONECT      NX2    3 NX1  CE2  H4
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  OH'
CONECT      C1'    3 C6'  C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C1   C4'  C2'
CONECT      OH'    2 C6'  H5
CONECT      OX1    1 CD1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OX1  CG   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 NX2  CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     1 CZ
CONECT      OXT    2 C    HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 NX1
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H5     1 OH'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
CONECT      H4     1 NX2
END   
HET    4HL             41
HETNAM     4HL (6E)-4-[(2S)-2-amino-2-carboxyethyl]-6-[2-(4-hydroxyben
HETNAM   2 4HL zyl)hydraziniumylidene]-3-oxocyclohexa-1,4-dien-1-olate
FORMUL      4HL    C16 H17 N3 O5

RESIDUE   4HM     19
CONECT      C1     3 C2   C6   O10
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   O8
CONECT      O8     2 O7   H8
CONECT      O9     2 C2   C11
CONECT      O10    2 C1   H10
CONECT      C11    4 O9   HC1  HC2  HC3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 O8
CONECT      H10    1 O10
CONECT      HC1    1 C11
CONECT      HC2    1 C11
CONECT      HC3    1 C11
END   
HET    4HM             19
HETNAM     4HM 4-HYDROPEROXY-2-METHOXY-PHENOL
FORMUL      4HM    C7 H8 O4

RESIDUE   4HN     45
CONECT      C1     2 C13  N24
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C2   C17  H4
CONECT      C5     3 C7   C15  H5
CONECT      C6     3 C8   C15  H6
CONECT      C7     3 C5   C16  H7
CONECT      C8     3 C6   C16  H8
CONECT      C9     3 C3   C19  H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  N25  H11
CONECT      C12    3 C14  N25  H12
CONECT      C13    3 C1   C20  C21
CONECT      C14    3 C12  C18  C20
CONECT      C15    3 C5   C6   C17
CONECT      C16    3 C7   C8   C21
CONECT      C17    3 C4   C15  C19
CONECT      C18    3 C10  C14  N26
CONECT      C19    3 C9   C17  O28
CONECT      C20    3 C13  C14  O27
CONECT      C21    3 C13  C16  N26
CONECT      C22    4 C23 H221 H222 H223
CONECT      C23    4 C22  O28 H231 H232
CONECT      N24    1 C1
CONECT      N25    2 C11  C12
CONECT      N26    2 C18  C21
CONECT      O27    2 C20  H27
CONECT      O28    2 C19  C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 O27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    4HN             45
HETNAM     4HN 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-
HETNAM   2 4HN 3-CARBONITRILE
FORMUL      4HN    C23 H17 N3 O2

RESIDUE   4HP     19
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    4HP             19
HETNAM     4HP 4-HYDROXYPHENYLACETATE
FORMUL      4HP    C8 H8 O3

RESIDUE   4HT     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  OE3  CZ3
CONECT      OE3    2 CE3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 OE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    4HT             28
HETNAM     4HT 4-HYDROXYTRYPTOPHAN
FORMUL      4HT    C11 H12 N2 O3

RESIDUE   4HV     52
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C6   C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  O15  H14
CONECT      O15    2 C11  C14
CONECT      C16    3 C13  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C21  C30  H19
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H27
CONECT      C28    2 C26  N29
CONECT      N29    1 C28
CONECT      C30    4 C19  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
END   
HET    4HV             52
HETNAM     4HV N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-
HETNAM   2 4HV dimethoxyphenyl)furan-3-carboxamide
FORMUL      4HV    C23 H22 N2 O5

RESIDUE   4HX     46
CONECT      NO     3 O2   O3   NH1
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 NO   CZ  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      N2'    3 C    O2'  CG'
CONECT      O2'    2 N2' HO2'
CONECT      N'     3 CA'  CD'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N1'  CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 N2'  CB'  CD'  HG'
CONECT      CD'    4 N'   CG' HD'1 HD'2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HO2'    1 O2'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
END   
HET    4HX             46
HETSYN     4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L-PROLI
HETSYN   2 4HX NE AMIDE
HETNAM     4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L-ORNITH
HETNAM   2 4HX YL}AMINO)-L-PROLINAMIDE
FORMUL      4HX    C11 H22 N8 O5

RESIDUE   4HY     30
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5  HC31
CONECT      C4     3 C2   C6  HC41
CONECT      C5     3 C3   C7   I1
CONECT      C6     3 C4   C8   I2
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  I3
CONECT      C10    3 C8   C12 H101
CONECT      C11    3 C1   C9  H111
CONECT      C12    3 C2   C10 H121
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    3 C13  O3   O4
CONECT      I1     1 C5
CONECT      I2     1 C6
CONECT      I3     1 C9
CONECT      O3     1 C14
CONECT      O2     2 C2   C7
CONECT      O1     2 C8  HO11
CONECT      O4     2 C14 HO41
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO11    1 O1
CONECT     HO41    1 O4
END   
HET    4HY             30
HETNAM     4HY [4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC
HETNAM   2 4HY  ACID
FORMUL      4HY    C14 H9 I3 O4

RESIDUE   4I4     56
CONECT      C14    4 C15  C12 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C18    3 C17  C19  H18
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C21  C19  H20
CONECT      C12    3 C14  O13  N11
CONECT      O13    1 C12
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N7
CONECT      C10    4 C8   C25  N11  H10
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C25  N26  C23  H24
CONECT      N26    2 C24  N27
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  H28
CONECT      C23    4 C24  N11 H231 H232
CONECT      N11    3 C12  C10  C23
CONECT      N7     3 C8   C6   C3
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 N7   C4   C1   H3
CONECT      C1     3 C3   N2   OXT
CONECT      N2     2 C1  H21N
CONECT      OXT    2 C1   HXT
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H10    1 C10
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 N28
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT      HXT    1 OXT
END   
HET    4I4             56
HETNAM     4I4 (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CY
HETNAM   2 4I4 CLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHO
HETNAM   3 4I4 SPHANONAN-9-OIC ACID 6-OXIDE
FORMUL      4I4    C20 H27 N6 O3 1+

RESIDUE   4I5     33
CONECT      C1     3 CL1  C2   C6
CONECT      N1     3 C14  HN1 HN1A
CONECT      O1     1 C14
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C4   C8   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C13
CONECT      C8     3 N2   C7   C9
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C7   C12  H13 H13A
CONECT      C14    3 N1   O1   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    4I5             33
HETNAM     4I5 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
HETNAM   2 4I5 -6-carboxamide
FORMUL      4I5    C14 H15 Cl1 N2 O1

RESIDUE   4IC     19
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C06  H2   H3
CONECT      C06    3 C04  C07  H4
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  N12
CONECT      C09    3 C08  N10  H6
CONECT      N10    3 C09  C11  H7
CONECT      C11    3 N10  N12  H8
CONECT      N12    2 C08  C11
CONECT      H1     1 O01
CONECT      H2     1 C04
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C09
CONECT      H7     1 N10
CONECT      H8     1 C11
END   
HET    4IC             19
HETNAM     4IC (3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
FORMUL      4IC    C7 H8 N2 O2

RESIDUE   4ID     51
CONECT      C1     3 N1   O1   C13
CONECT      F1     1 C7
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C2   C3
CONECT      C2     3 N1   S1   N3
CONECT      F2     1 C7
CONECT      N2     3 C4   C5   HN2
CONECT      O2     1 C4
CONECT      S2     4 O3   O4   C13  C14
CONECT      C3     4 S1   C4   H3   H3A
CONECT      F3     1 C7
CONECT      N3     2 C2   C12
CONECT      O3     1 S2
CONECT      C4     3 N2   O2   C3
CONECT      O4     1 S2
CONECT      C5     3 N2   C6   C11
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 F1   F2   F3   C6
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    3 N3   C13  H12
CONECT      C13    3 C1   S2   C12
CONECT      C14    3 S2   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    4ID             51
HETNAM     4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydrop
HETNAM   2 4ID yrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]ac
HETNAM   3 4ID etamide
FORMUL      4ID    C21 H18 F3 N3 O4 S2

RESIDUE   4IG     59
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C22  H14
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      O4     1 C15
CONECT      C20    3 C21  C25  F2
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C20  C24  H25
CONECT      F2     1 C20
CONECT      F1     1 C24
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    4IG             59
HETNAM     4IG (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU
HETNAM   2 4IG OROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-
HETNAM   3 4IG ONE
FORMUL      4IG    C24 H25 F2 N5 O3

RESIDUE   4IK     53
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H62  H61
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      NZ     3 CE   HZ2  HZ3
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      C5'    4 CD   C4' H5''  H5'
CONECT      O4'    2 C4'  C1'
CONECT      CD     4 CE   CG   C5'  HD
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H2A    1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      HD     1 CD
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HXT    1 OXT
END   
HET    4IK             53
HETNAM     4IK (2S,5S)-2,6-diamino-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-pur
HETNAM   2 4IK in-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}hexan
HETNAM   3 4IK oic acid
FORMUL      4IK    C16 H25 N7 O5

RESIDUE   4IN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  N16  CD2
CONECT      N16    3 CE3 H161 H162
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      HO1    1 OXT
END   
HET    4IN             29
HETSYN     4IN 2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     4IN 4-AMINO-L-TRYPTOPHAN
FORMUL      4IN    C11 H13 N3 O2

RESIDUE   4IP     44
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1  HO3P
CONECT      P3     4 O3   O4P  O5P  O6P
CONECT      O4P    1 P3
CONECT      O5P    2 P3  HO5P
CONECT      O6P    2 P3  HO6P
CONECT      P4     4 O4   O7P  O8P  O9P
CONECT      O7P    2 P4  HO7P
CONECT      O8P    2 P4  HO8P
CONECT      O9P    1 P4
CONECT      P5     4 O5   OPF  OPG  OPH
CONECT      OPF    2 P5  HOP1
CONECT      OPG    1 P5
CONECT      OPH    2 P5  HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
xxCONECT     HO5P    1 O5P
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT     HO8P    1 O8P
xxCONECT     HOP1    1 OPF
xxCONECT     HOP3    1 OPH
END   
HET    4IP             44
HETNAM     4IP INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
FORMUL      4IP    C6 H16 O18 P4

RESIDUE   4IR     86
CONECT      CL1    1 IR1
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C3   C5
CONECT      C2     4 N1   C3   C4   H2
CONECT      N2     3 C1   C4   HN2
CONECT      O2     1 C10
CONECT      S2     4 O3   N4   O4   C16
CONECT      C3     4 S1   C2   H3   H3A
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 S2
CONECT      C4     4 C2   N2   C5   H4
CONECT      N4     4 IR1  S2   C27  HN4
CONECT      O4     1 S2
CONECT      C5     4 S1   C4   C6   H5
CONECT      N5     4 IR1  C28  HN5 HN5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S2   C13  C15
CONECT      C17    4 IR1  C18  C21  C22
CONECT      C21    4 IR1  C17  C20  C26
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C24    4 C19  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C27    4 N4   C28  H27 H27A
CONECT      C28    4 N5   C27  H28 H28A
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    4IR             86
HETSYN     4IR N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,
HETSYN   2 4IR 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA
HETSYN   3 4IR NAMIDE-(1,2,3,4,5,6-ETA)-PENTAMETHYLCYCLOHEXYL-CHLORO-I
HETSYN   4 4IR RIDIUM(III)
HETNAM     4IR {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-
HETNAM   2 4IR 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol
HETNAM   3 4IR -4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pe
HETNAM   4 4IR ntamethylcyclopentadienyl]iridium(III)
FORMUL      4IR    C28 H45 Cl1 Ir1 N5 O4 S2 2+

RESIDUE   4JP     15
CONECT      C01    3 C02  C09  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C05  N07  H4
CONECT      N07    3 C03  C06  H5
CONECT      N08    2 C04  C09
CONECT      C09    3 C01  N08  H6
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C05
CONECT      H4     1 C06
CONECT      H5     1 N07
CONECT      H6     1 C09
END   
HET    4JP             15
HETNAM     4JP 1H-pyrrolo[3,2-b]pyridine
FORMUL      4JP    C7 H6 N2

RESIDUE   4JR     58
CONECT      N1     3 C4   C1   C2
CONECT      N3     3 C5   C6   C25
CONECT      C4     3 N1   C5   N2
CONECT      C5     4 N3   C4   H2   H3
CONECT      C6     4 N3   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C24  C11  C9
CONECT      C10    4 C9   N4   H8   H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C12  C16  H11
CONECT      C20    3 C21  C19  H12
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C24    4 C8   C25  H15  H16
CONECT      C1     4 N1   H17  H18  H19
CONECT      C2     3 N1   C3   H20
CONECT      C3     3 C2   N2   H21
CONECT      N2     2 C4   C3
CONECT      C25    4 N3   C24  H22  H23
CONECT      C11    3 C8   O    N4
CONECT      O      1 C11
CONECT      C9     4 C8   C10  H24  H25
CONECT      N4     3 C10  C11  C12
CONECT      C12    3 C13  C17  N4
CONECT      C14    3 C13  C15  H26
CONECT      C16    3 C15  C17  H27
CONECT      C18    3 C15  C23  C19
CONECT      C23    3 C22  C18  H28
CONECT      C19    3 C20  C18  H29
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C13
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C1
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C3
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C9
CONECT      H25    1 C9
CONECT      H26    1 C14
CONECT      H27    1 C16
CONECT      H28    1 C23
CONECT      H29    1 C19
END   
HET    4JR             58
HETNAM     4JR 2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]
HETNAM   2 4JR -2,8-diazaspiro[4.5]decan-1-one
FORMUL      4JR    C25 H28 N4 O1

RESIDUE   4JZ     60
CONECT      C4     4 C24  H4   H4A  H4B
CONECT      C7     3 C9   C16  H7
CONECT      C6     3 C18  C5   H6
CONECT      C9     3 C7   C17  H9
CONECT      C13    3 C20  C22  H13
CONECT      C20    3 C13  C24  N28
CONECT      C21    3 C12  N25  N29
CONECT      C8     3 C16  C10  H8
CONECT      C18    3 C6   C14  O33
CONECT      C16    3 C7   C8   C1
CONECT      C19    3 C12  C15  N27
CONECT      C1     4 C16  H1   H1A  H1B
CONECT      C2     4 C24  H2   H2A  H2B
CONECT      C3     4 C24  H3   H3A  H3B
CONECT      C5     3 C6   C11  H5
CONECT      C10    3 C8   C17  H10
CONECT      C11    3 C5   N26  H11
CONECT      C12    3 C21  C19  H12
CONECT      C14    3 C18  N26  H14
CONECT      C15    4 C19  O33  H15 H15A
CONECT      C17    3 C9   C10  N31
CONECT      C22    3 C13  N30  N31
CONECT      C23    3 N29  N30  O32
CONECT      C24    4 C4   C20  C2   C3
CONECT      N25    3 C21  N27 HN25
CONECT      N26    2 C11  C14
CONECT      N27    2 C19  N25
CONECT      N28    3 C20  N31 HN28
CONECT      N29    3 C21  C23 HN29
CONECT      N30    2 C22  C23
CONECT      N31    3 C17  C22  N28
CONECT      O32    1 C23
CONECT      O33    2 C18  C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN25    1 N25
CONECT     HN28    1 N28
CONECT     HN29    1 N29
END   
HET    4JZ             60
HETNAM     4JZ 1-[5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyraz
HETNAM   2 4JZ ol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol
HETNAM   3 4JZ -5-yl}urea
FORMUL      4JZ    C24 H27 N7 O2

RESIDUE   4K0     39
CONECT      N23    1 C22
CONECT      C22    2 N23  C19
CONECT      C19    3 C22  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  C12
CONECT      C21    3 C20  C16  H21
CONECT      C12    3 C16  N15  C13
CONECT      N15    2 C12  N7
CONECT      N7     3 N15  C8   C11
CONECT      C8     3 N7   N14  N9
CONECT      N14    2 C8   C13
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 N7   N10  C24
CONECT      N10    2 C11  N9
CONECT      N9     2 C8   N10
CONECT      C24    4 C11  C25 H241 H242
CONECT      C25    3 C24  C26  C1
CONECT      C26    3 C25  N27  H26
CONECT      C1     3 C25  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   N27  N3
CONECT      N27    3 C26  C2   H27
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   H4
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 N27
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    4K0             39
HETNAM     4K0 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triaz
HETNAM   2 4K0 olo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
FORMUL      4K0    C19 H12 N8

RESIDUE   4KA     15
CONECT      C1     3 C2   C5   N7
CONECT      C2     3 C1   N4   C8
CONECT      N3     2 N4   C5
CONECT      N4     3 C2   N3   H1
CONECT      C5     3 C1   N3   C9
CONECT      N6     3 N7   C8   H2
CONECT      N7     2 C1   N6
CONECT      C8     3 C2   N6   H3
CONECT      C9     4 C5   H4   H5   H6
CONECT      H1     1 N4
CONECT      H2     1 N6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C9
END   
HET    4KA             15
HETNAM     4KA 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
FORMUL      4KA    C5 H6 N4

RESIDUE   4KE     39
CONECT      C01    4 C02  C06  H1   H2
CONECT      C02    4 C01  C03  O12  H3
CONECT      C03    4 C02  C04  O11  H4
CONECT      C04    4 C03  C05  O10  H5
CONECT      C05    3 C04  C06  H6
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  O09
CONECT      O08    2 C07  H7
CONECT      O09    1 C07
CONECT      O10    2 C04  H8
CONECT      O11    2 C03  H9
CONECT      O12    2 C02  C13
CONECT      C13    3 O12  C14  O17
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C13
CONECT      C18    3 C16  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C16  C21  H15
CONECT      O23    2 C20  H16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 O08
CONECT      H8     1 O10
CONECT      H9     1 O11
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 O23
END   
HET    4KE             39
HETNAM     4KE (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)pr
HETNAM   2 4KE op-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
FORMUL      4KE    C16 H16 O7

RESIDUE   4KJ     31
CONECT      OD2    2 C    H1
CONECT      C      3 OD2  OD1  CA
CONECT      OD1    1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   NE   H10
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H11
CONECT      NH2    3 CZ   C2   OH
CONECT      C2     4 NH2  H12  H13  H14
CONECT      OH     2 NH2  C1
CONECT      C1     4 OH   H15  H16  H17
CONECT      H1     1 OD2
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NH1
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
END   
HET    4KJ             31
HETNAM     4KJ (5E)-5-[(N-methoxy-N-methylcarbamimidoyl)imino]-L-norva
HETNAM   2 4KJ line
FORMUL      4KJ    C8 H16 N4 O3

RESIDUE   4KO     47
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   N4
CONECT      O1     1 C8
CONECT      S1     2 C2   C3
CONECT      C2     3 N1   S1   N2
CONECT      N2     2 C2   N3
CONECT      O2     1 C9
CONECT      S2     2 C10  C11
CONECT      C3     4 S1   C4   H3   H3A
CONECT      N3     2 N2   N4
CONECT      O3     2 C7   C13
CONECT      S3     2 C6   C14
CONECT      C4     3 C3   C5   C14
CONECT      N4     2 N1   N3
CONECT      O4     2 C15  HO4
CONECT      C5     3 C4   N5   C15
CONECT      N5     3 C5   C6   C8
CONECT      O5     1 C15
CONECT      C6     4 S3   N5   C7   H6
CONECT      N6     3 C7   C9   HN6
CONECT      C7     4 O3   C6   N6   C8
CONECT      N7     1 C12
CONECT      C8     3 O1   N5   C7
CONECT      C9     3 O2   N6   C10
CONECT      C10    4 S2   C9   H10 H10A
CONECT      C11    4 S2   C12  H11 H11A
CONECT      C12    2 N7   C11
CONECT      C13    4 O3   H13 H13A H13B
CONECT      C14    4 S3   C4   H14 H14A
CONECT      C15    3 O4   C5   O5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    4KO             47
HETSYN     4KO Cefmetazole
HETNAM     4KO (6R,7S)-7-({[(cyanomethyl)sulfanyl]acetyl}amino)-7-meth
HETNAM   2 4KO oxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-o
HETNAM   3 4KO xo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic aci
HETNAM   4 4KO d
FORMUL      4KO    C15 H17 N7 O5 S3

RESIDUE   4KR     30
CONECT      C      4 C1   H    HA   HB
CONECT      C1     3 C    O2   O3
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C13
CONECT      O3     2 C1   C13
CONECT      C4     3 C3   N5   C10
CONECT      O4     2 C10  HO4
CONECT      N5     3 C4   C6   C8
CONECT      O5     1 C10
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N14  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      C10    3 C4   O4   O5
CONECT      C13    4 C3   O3   H13 H13A
CONECT      N14    3 C7  HN14 HN1A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    4KR             30
HETSYN     4KR (6R,7R)-3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-az
HETSYN   2 4KR abicyclo[4.2.0]oct-2-ene-2-carboxylic acid
HETNAM     4KR 7-aminocephalosporanic acid
FORMUL      4KR    C10 H12 N2 O5 S1

RESIDUE   4LG     80
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C10  C14  O6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N1     3 C11  C15  C17
CONECT      C15    3 N1   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  O3   O4
CONECT      O3     2 C18  C19
CONECT      O4     1 C18
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C9   C24
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    4LG             80
HETNAM     4LG METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}
HETNAM   2 4LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACET
HETNAM   3 4LG ATE
FORMUL      4LG    C33 H37 N3 O7

RESIDUE   4LI     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C4   C5   H3
CONECT      C4     3 C3   C8   H4
CONECT      C5     3 C3   C9   H5
CONECT      C6     3 C1   C10  H6
CONECT      C7     3 C2   C12  H7
CONECT      C8     3 C4   C11  C16
CONECT      C9     3 C5   C11  C25
CONECT      C10    3 C6   C12  N31
CONECT      C11    3 C8   C9   N34
CONECT      C12    3 C7   C10 CL40
CONECT      C13    3 N28  N29  N32
CONECT      C14    3 N28  N30  N33
CONECT      C15    3 N29  N30  N34
CONECT      C16    3 C8   N35  O37
CONECT      C17    3 C24  N36  O38
CONECT      C18    4 C20  N31  H18 H18A
CONECT      C19    4 C21  N31  H19 H19A
CONECT      C20    4 C18  N32  H20 H20A
CONECT      C21    4 C19  N32  H21 H21A
CONECT      C22    4 C24  S39  H22 H22A
CONECT      C23    4 N33  S39  H23 H23A
CONECT      C24    4 C17  C22  N33  H24
CONECT      C25    4 C9   H25 H25A H25B
CONECT      C26    4 N35  H26 H26A H26B
CONECT      C27    4 N36  H27 H27A H27B
CONECT      N28    2 C13  C14
CONECT      N29    2 C13  C15
CONECT      N30    2 C14  C15
CONECT      N31    3 C10  C18  C19
CONECT      N32    3 C13  C20  C21
CONECT      N33    3 C14  C23  C24
CONECT      N34    3 C11  C15 HN34
CONECT      N35    3 C16  C26 HN35
CONECT      N36    3 C17  C27 HN36
CONECT      O37    1 C16
CONECT      O38    1 C17
CONECT      S39    2 C22  C23
CONECT     CL40    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN34    1 N34
CONECT     HN35    1 N35
CONECT     HN36    1 N36
END   
HET    4LI             72
HETNAM     4LI (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-meth
HETNAM   2 4LI yl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)
HETNAM   3 4LI -N-methyl-1,3-thiazolidine-4-carboxamide
FORMUL      4LI    C27 H32 Cl1 N9 O2 S1

RESIDUE   4LL     32
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  N05  H04 H04A
CONECT      N05    3 C04  C06 HN05
CONECT      C06    3 N05  N07  C16
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C15
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  O14
CONECT      O14    2 C13 HO14
CONECT      C15    3 C09  C16  H15
CONECT      C16    3 C06  C15  H16
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     HN05    1 N05
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4LL             32
HETNAM     4LL 2-(butylamino)quinolin-8-ol
FORMUL      4LL    C13 H16 N2 O1

RESIDUE   4LM     37
CONECT      C      3 O1   CA   O2
CONECT      N      2 CA   C4A
CONECT      O1     1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      C2A    4 C2   H2A H2A1 H2A2
CONECT      C4A    3 N    C4   H4A
CONECT      C5A    4 C5   OP4  H5A H5A1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      O2     2 C    H2
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
CONECT      H2A    1 C2A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2     1 O2
END   
HET    4LM             37
HETNAM     4LM (2E)-2-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)meth
HETNAM   2 4LM yl]pyridin-4-yl}methylidene]amino}but-2-enoic acid
FORMUL      4LM    C12 H15 N2 O7 P1

RESIDUE   4MA     18
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C1
CONECT      O2     1 C7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   C5
CONECT      C8     4 C4   H81  H82  H83
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4MA             18
HETSYN     4MA P-METHYLBENZOIC ACID
HETNAM     4MA 4-METHYLBENZOIC ACID
FORMUL      4MA    C8 H8 O2

RESIDUE   4MB     23
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C4   C6   C9
CONECT      N1     3 C2   S11  HN1
CONECT      C2     3 C3   N1   C10
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   O7   O8
CONECT      C9     3 C5   C10  H9
CONECT      C12    4 S11 H121 H122 H123
CONECT      C10    3 C2   C9   H10
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      S11    4 N1   C12  O14  O13
CONECT      O14    1 S11
CONECT      O13    1 S11
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT      HO8    1 O8
END   
HET    4MB             23
HETNAM     4MB 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      4MB    C8 H9 N1 O4 S1

RESIDUE   4MC     82
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   CAB  C28
CONECT      O4     1 S1
CONECT      CAB    3 S1   CAD  CAA
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAE  HAF
CONECT      CAE    3 CAF  CAC  HAE
CONECT      CAC    3 CAE  CAA  HAC
CONECT      CAA    3 CAB  CAC  HAA
CONECT      C28    3 S1   C27  H28
CONECT      C27    3 C28  C18  H27
CONECT      C18    4 C27  C19  N2   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      N2     3 C18  C17  HN2
CONECT      C17    3 N2   O3   C9
CONECT      O3     1 C17
CONECT      C9     4 C17  C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C01 H111 H112
CONECT      C01    4 C11  N01 H011 H012
CONECT      N01    3 C01  C02  H01
CONECT      C02    3 N01  N03  N02
CONECT      N03    2 C02  H03
CONECT      N02    3 C02 H021 H022
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   O2   N3
CONECT      O2     1 C8
CONECT      N3     3 C8   C39  C48
CONECT      C39    4 N3   C40 H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      C48    4 N3   C49 H481 H482
CONECT      C49    4 C48  N4  H491 H492
CONECT      N4     3 C40  C49  C33
CONECT      C33    4 N4  H331 H332 H333
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H01    1 N01
CONECT      H03    1 N03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
END   
HET    4MC             82
HETSYN     4MC 4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULF
HETSYN   2 4MC ONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMID
HETSYN   3 4MC E
HETNAM     4MC (Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)
HETNAM   2 4MC PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-C
HETNAM   3 4MC ARBOXAMIDE
FORMUL      4MC    C29 H41 N7 O4 S1

RESIDUE   4MD     38
CONECT      C1S    3 C1V  C1P  H1S
CONECT      C1V    3 C1S  C1Q  H1V
CONECT      C1Q    3 C1V CL1R  C1U
CONECT     CL1R    1 C1Q
CONECT      C1U    3 C1Q  C1T  H1U
CONECT      C1T    3 C1U  C1P  H1T
CONECT      C1P    3 C1S  C1T  C1J
CONECT      C1J    4 C1P  N1C  H1J H1JA
CONECT      N1C    3 C1J  C1W  S1A
CONECT      C1W    4 N1C  H1W H1WA H1WB
CONECT      S1A    4 N1C  O1F  O1G  C1D
CONECT      O1F    1 S1A
CONECT      O1G    1 S1A
CONECT      C1D    3 S1A  C1M  C1L
CONECT      C1M    3 C1D  C1N  H1M
CONECT      C1N    3 C1M  C1E  H1N
CONECT      C1L    3 C1D  C1O  H1L
CONECT      C1O    3 C1L  C1E  H1O
CONECT      C1E    3 C1N  C1O  S1B
CONECT      S1B    4 C1E  O1H  O1I  N1K
CONECT      O1H    1 S1B
CONECT      O1I    1 S1B
CONECT      N1K    3 S1B HN1K HN1A
CONECT      H1S    1 C1S
CONECT      H1V    1 C1V
CONECT      H1U    1 C1U
CONECT      H1T    1 C1T
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT     H1WB    1 C1W
CONECT      H1M    1 C1M
CONECT      H1N    1 C1N
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT     HN1K    1 N1K
CONECT     HN1A    1 N1K
END   
HET    4MD             38
HETNAM     4MD N-(4-chlorobenzyl)-N-methylbenzene-1,4-disulfonamide
FORMUL      4MD    C14 H15 Cl1 N2 O4 S2

RESIDUE   4ME     22
CONECT      CAJ    4 OAM HAJ1 HAJ2 HAJ3
CONECT      OAM    2 CAJ  CAI
CONECT      CAI    3 OAM  OAL  CAG
CONECT      OAL    1 CAI
CONECT      CAG    3 CAI  CAB  CAF
CONECT      CAB    3 CAG  CAA  HAB
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAH  HAC
CONECT      CAH    3 CAC  CAF  NAK
CONECT      CAF    3 CAG  CAH  CAD
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  NAK  HAE
CONECT      NAK    3 CAH  CAE  HAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAK    1 NAK
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    4ME             22
HETNAM     4ME methyl 1H-indole-4-carboxylate
FORMUL      4ME    C10 H9 N1 O2

RESIDUE   4MF     40
CONECT      O3P    2 P   HOP3
CONECT      O2P    2 P   HOP2
CONECT      P      4 O3P  O2P  O1P  O5'
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C7A  C2
CONECT      C7A    3 N1   C7   C3A
CONECT      C7     3 C7A  C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C4M  C3A
CONECT      C4M    4 C4  H4M1 H4M2 H4M3
CONECT      C3A    3 C7A  C4   C3
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 N1   C3   H2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    4MF             40
HETNAM     4MF 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4MF -4-METHYL-1H-INDOLE
FORMUL      4MF    C14 H18 N1 O6 P1

RESIDUE   4ML     19
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAE    3 CAF  CAJ  HAE
CONECT      CAJ    3 CAE  OAC  OAH
CONECT      OAC    1 CAJ
CONECT      OAH    2 CAJ  CAK
CONECT      CAK    4 CAF  OAH  CAA  CAG
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAG    4 CAK  CAI  HAG HAGA
CONECT      CAI    3 CAG  OAD  OAB
CONECT      OAD    1 CAI
CONECT      OAB    2 CAI HOAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HOAB    1 OAB
END   
HET    4ML             19
HETSYN     4ML 4-methylmuconolactone
HETNAM     4ML [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
FORMUL      4ML    C7 H8 O4

RESIDUE   4MM     30
CONECT      OXT    2 CAJ HOXT
CONECT      CAA    4 SAI  HAA HAAA HAAB
CONECT      SAI    2 CAA  CAG
CONECT      CAG    4 SAI  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAK  HAH HAHA
CONECT      CAK    4 CAH  CAJ  NAL  HAK
CONECT      CAJ    3 OXT  CAK  O
CONECT      NAL    4 CAK  CAB  CAC  CAD
CONECT      CAB    4 NAL  HAB HABA HABB
CONECT      CAC    4 NAL  HAC HACA HACB
CONECT      CAD    4 NAL  HAD HADA HADB
CONECT      O      1 CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAK    1 CAK
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOXT    1 OXT
END   
HET    4MM             30
HETNAM     4MM (1S)-1-carboxy-N,N,N-trimethyl-3-(methylsulfanyl)propan
HETNAM   2 4MM -1-aminium
FORMUL      4MM    C8 H18 N1 O2 S1 1+

RESIDUE   4MO      1
END   
HET    4MO              1
HETNAM     4MO MOLYBDENUM(IV) ION
FORMUL      4MO    Mo1 4+

RESIDUE   4MP     29
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      O3     2 C9   C12
CONECT      N1     3 C1   C4   C5
CONECT      C1     3 O1   N1   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3  H121 H122 H123
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    4MP             29
HETSYN     4MP ANIRACETAM, 1-P-ANISOYL-2-PYRROLIDINONE
HETNAM     4MP 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
FORMUL      4MP    C12 H13 N1 O3

RESIDUE   4MQ     36
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N9   H2
CONECT      C3     3 N1   C4   C17
CONECT      N3     3 C8   C9   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C10  C13  C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C17  H7
CONECT      C8     3 N3   C4   N9
CONECT      C9     4 N3   C10 H91C H92C
CONECT      C10    4 N4   C9  H101 H102
CONECT      C17    3 C3   C7   H17
CONECT      C12    4 N3   C16 H121 H122
CONECT      N9     2 C2   C8
CONECT      C13    4 N4  H131 H132 H133
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    4MQ             36
HETNAM     4MQ 4-(4-METHYL-1,4-DIAZEPAN-1-YL)QUINAZOLINE
FORMUL      4MQ    C14 H18 N4

RESIDUE   4MR     56
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAA  CAE  OAG
CONECT      OAG    2 CAD  CAJ
CONECT      CAJ    3 OAG  CAM  CAI
CONECT      CAM    3 CAJ  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAK  HAH
CONECT      CAK    3 CAL  CAH  CAY
CONECT      CAY    4 CAK  CAZ  CBD  NAX
CONECT      CAZ    3 CAY  OAS  NBA
CONECT      OAS    1 CAZ
CONECT      NBA    3 CAZ  CBF HNBA
CONECT      CBF    3 NBA  OBG  NBE
CONECT      OBG    1 CBF
CONECT      NBE    3 CBF  CBD HNBE
CONECT      CBD    3 CAY  NBE  OBH
CONECT      OBH    1 CBD
CONECT      NAX    3 CAY  CAR  CBC
CONECT      CAR    4 NAX  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  NAW HAQ1 HAQ2
CONECT      CBC    4 NAX  CBB HBC1 HBC2
CONECT      CBB    4 CBC  NAW HBB1 HBB2
CONECT      NAW    3 CAQ  CBB  CAV
CONECT      CAV    3 NAW  NAU  NAP
CONECT      NAU    2 CAV  CAT
CONECT      CAT    3 NAU  CAN  HAT
CONECT      CAN    3 CAT  CAO  HAN
CONECT      CAO    3 CAN  NAP  HAO
CONECT      NAP    2 CAV  CAO
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HNBA    1 NBA
CONECT     HNBE    1 NBE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAT    1 CAT
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
END   
HET    4MR             56
HETNAM     4MR 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)P
HETNAM   2 4MR YRIMIDINE-2,4,6(2H,3H)-TRIONE
FORMUL      4MR    C24 H22 N6 O4

RESIDUE   4MS     62
CONECT      C4     3 C5   C8   H4
CONECT      C5     3 C4   C10  H5
CONECT      C6     3 C8   C12  H6
CONECT      C7     3 C13  C2   C11
CONECT      C8     3 C4   C6   C22
CONECT      C10    3 C5   C12  F34
CONECT      C13    3 C7   C14  N25
CONECT      C15    3 C17  O33  C14
CONECT      C17    4 C15  C24  N26  H17
CONECT      C20    4 C24  H20 H20A H20B
CONECT      C21    4 S36  H21 H21A H21B
CONECT      C22    4 C8   N26  H22 H22A
CONECT      C24    4 C17  C20  C19  C18
CONECT     CL37    1 C12
CONECT      C12    3 C6   C10 CL37
CONECT      F34    1 C10
CONECT      N26    3 C17  C22  C16
CONECT      C19    4 C24  H19 H19A H19B
CONECT      C18    4 C24  H18 H18A H18B
CONECT      O33    2 C15 HO33
CONECT      C16    3 N26  O28  C14
CONECT      O28    1 C16
CONECT      C14    3 C13  C15  C16
CONECT      C2     3 C7   C1   H2
CONECT      N25    2 C13  S35
CONECT      S35    4 N25  O29  O30  C11
CONECT      O29    1 S35
CONECT      O30    1 S35
CONECT      C11    3 C7   S35  C9
CONECT      C9     3 C11  C3   C23
CONECT      C3     3 C9   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      C23    4 C9   N27  H23 H23A
CONECT      N27    3 C23  S36 HN27
CONECT      S36    4 C21  N27  O31  O32
CONECT      O31    1 S36
CONECT      O32    1 S36
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO33    1 O33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN27    1 N27
END   
HET    4MS             62
HETSYN     4MS N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydro
HETSYN   2 4MS xy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lamb
HETSYN   3 4MS da6-benzo[d]isothiazol-7-ylmethyl}-methanesulfonamide
HETNAM     4MS N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-
HETNAM   2 4MS hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1
HETNAM   3 4MS ,2-benzisothiazol-7-yl}methyl)methanesulfonamide
FORMUL      4MS    C24 H25 Cl1 F1 N3 O6 S2

RESIDUE   4MU     21
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O1'
CONECT      C2     3 C3   O2   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM4  C4A
CONECT      O2     1 C2
CONECT      O1     2 C2   C8A
CONECT      CM4    4 C4   HM4 HM4A HM4B
CONECT      C4A    3 C5   C4   C8A
CONECT      C8A    3 O1   C4A  C8
CONECT      C8     3 C7   C8A  H8
CONECT      O1'    2 C7  HO1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
CONECT      H8     1 C8
CONECT     HO1'    1 O1'
END   
HET    4MU             21
HETSYN     4MU 4-methylumbelliferone
HETNAM     4MU 7-hydroxy-4-methyl-2H-chromen-2-one
FORMUL      4MU    C10 H8 O3

RESIDUE   4MV     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    4MV             20
HETNAM     4MV 4-METHYL VALERIC ACID
FORMUL      4MV    C6 H12 O2

RESIDUE   4MY     44
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      P3     4 O13  O23  O33  O43
CONECT      C4     4 C3   C5   O14  H4
CONECT      P4     4 O14  O24  O34  O44
CONECT      C5     4 C4   C6   O15  H5
CONECT      P5     4 O15  O25  O35  O45
CONECT      C6     4 C1   C5   O16  H6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O11    2 C1  HO11
CONECT      O12    2 C2  HO12
CONECT      O13    2 C3   P3
CONECT      O14    2 C4   P4
CONECT      O15    2 C5   P5
CONECT      O16    2 C6   P6
CONECT      O23    1 P3
CONECT      O24    2 P4  HO24
CONECT      O25    2 P5  HO25
CONECT      O26    2 P6  HO26
CONECT      O33    2 P3  HO33
CONECT      O34    2 P4  HO34
CONECT      O35    1 P5
CONECT      O36    2 P6  HO36
CONECT      O43    2 P3  HO43
CONECT      O44    1 P4
CONECT      O45    2 P5  HO45
CONECT      O46    1 P6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO11    1 O11
CONECT     HO12    1 O12
xxCONECT     HO24    1 O24
xxCONECT     HO25    1 O25
xxCONECT     HO26    1 O26
xxCONECT     HO33    1 O33
xxCONECT     HO34    1 O34
xxCONECT     HO36    1 O36
xxCONECT     HO43    1 O43
xxCONECT     HO45    1 O45
END   
HET    4MY             44
HETNAM     4MY Myo inositol 3,4,5,6 tetrakisphosphate
FORMUL      4MY    C6 H16 O18 P4

RESIDUE   4MZ     12
CONECT      CG     3 ND1  CD2  C4
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C4     4 CG   H41  H42  H43
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    4MZ             12
HETNAM     4MZ 4-METHYLIMIDAZOLE
FORMUL      4MZ    C4 H6 N2

RESIDUE   4NA     30
CONECT      C1     3 C2   C6   O28
CONECT      C2     3 C1   C3  CL27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C4   C11  H12
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O26    2 C19  H26
CONECT     CL27    1 C2
CONECT      O28    2 C1   H28
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 O26
CONECT      H28    1 O28
END   
HET    4NA             30
HETNAM     4NA 1-CHLORO-6-(4-HYDROXYPHENYL)-2-NAPHTHOL
FORMUL      4NA    C16 H11 Cl1 O2

RESIDUE   4NB     17
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C4   O1'  O2'
CONECT      O1'    1 N
CONECT      O2'    1 N
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4NB             17
HETSYN     4NB PARA NITROBENZOIC ACID
HETNAM     4NB 4-NITROBENZOIC ACID
FORMUL      4NB    C7 H5 N1 O4

RESIDUE   4NC     16
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      N9     3 C4   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    4NC             16
HETNAM     4NC 4-NITROCATECHOL
FORMUL      4NC    C6 H5 N1 O4

RESIDUE   4ND     35
CONECT      C1     3 O1   N5   N4
CONECT      O1     1 C1
CONECT      N5     3 C1   C3   C9
CONECT      C3     3 N5   C4   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C5   C7  HC61
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C3   C7  HC81
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      N4     3 C1   N3  HN41
CONECT      N3     3 N4   C15 HN31
CONECT      N2     3 C15 HN21 HN22
CONECT      N1     2 C15 HN11
CONECT      C15    3 N3   N2   N1
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     HN41    1 N4
CONECT     HN31    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    4ND             35
HETNAM     4ND N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE
FORMUL      4ND    C14 H15 N5 O1

RESIDUE   4NF     18
CONECT      N2     3 C4   C5   H1
CONECT      S2     1 C4
CONECT      C4     3 N2   S2   H3
CONECT      O4     1 N3
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C5   C9   H8
CONECT      N3     3 O4   C8   O3
CONECT      O3     1 N3
CONECT      H1     1 N2
CONECT      H3     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C10
END   
HET    4NF             18
HETSYN     4NF 4-NITROPHENYL ISOTHIOCYANATE, bound form
HETNAM     4NF N-(4-nitrophenyl)thioformamide
FORMUL      4NF    C7 H6 N2 O2 S1

RESIDUE   4NH     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   C3   S1   C17
CONECT      C3     4 C2   N1   C16  H3
CONECT      N1     3 C3   C4   S2
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C2   C5
CONECT      S2     4 N1   O1   O2   C6
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C6     3 S2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15 HN21 HN22
CONECT      C16    3 C3   O4   N3
CONECT      O4     1 C16
CONECT      N3     3 C16  O5   HN3
CONECT      O5     2 N3   HO5
CONECT      C17    4 C2  H171 H172 H173
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    4NH             50
HETNAM     4NH 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROX
HETNAM   2 4NH Y-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      4NH    C17 H23 N3 O5 S2

RESIDUE   4NI     16
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      N5     3 C4   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO12    1 O12
END   
HET    4NI             16
HETNAM     4NI 4-nitrobutanoic acid
FORMUL      4NI    C4 H7 N1 O4

RESIDUE   4NL     15
CONECT      C2     3 C3   C1   H1
CONECT      C6     3 C5   C1   H4
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C6   C4   H3
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1   H6   H7
CONECT      O1     2 C4   H5
CONECT      H2     1 C3
CONECT      H6     1 N1
CONECT      H3     1 C5
CONECT      H5     1 O1
CONECT      H4     1 C6
CONECT      H1     1 C2
CONECT      H7     1 N1
END   
HET    4NL             15
HETNAM     4NL 4-AMINOPHENOL
FORMUL      4NL    C6 H7 N1 O1

RESIDUE   4NM     19
CONECT      CAA    4 SAH  C1  HAA1 HAA2
CONECT      SAH    2 CAA  HAH
CONECT      CAD    3 CAF  C1   HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  NAK  CAG
CONECT      NAK    3 CAJ  OAC  OAB
CONECT      OAC    2 NAK  HOA
CONECT      OAB    1 NAK
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      C1     3 CAA  CAD  CAE
CONECT      CAE    3 CAG  C1   HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAH    1 SAH
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HOA    1 OAC
END   
HET    4NM             19
HETNAM     4NM 4-NITROPHENYL METHANETHIOL
FORMUL      4NM    C7 H8 N1 O2 S1 1+

RESIDUE   4NN     25
CONECT      C1     3 O1   C2   O5
CONECT      O1     1 C1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C7   HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    4NN             25
HETNAM     4NN N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydr
HETNAM   2 4NN o-2H-pyran-3-yl]acetamide
FORMUL      4NN    C8 H11 N1 O5

RESIDUE   4NP     20
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 P    C1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      N      3 C4   O5   O6
CONECT      O5     1 N
CONECT      O6     1 N
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    4NP             20
HETNAM     4NP 4-NITROPHENYL PHOSPHATE
FORMUL      4NP    C6 H6 N1 O6 P1

RESIDUE   4NS     19
CONECT      O6     1 N
CONECT      N      3 O6   O5   C4
CONECT      O5     1 N
CONECT      C4     3 N    C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   S
CONECT      S      4 O1   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    H4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H4     1 O4
END   
HET    4NS             19
HETSYN     4NS 4-nitrophenyl hydrogen sulfate
HETNAM     4NS 4-nitrophenyl sulfate
FORMUL      4NS    C6 H5 N1 O6 S1

RESIDUE   4NZ     19
CONECT      S      4 N1   O1   O2   C4
CONECT      C1     3 C2   C6   N7
CONECT      N1     3 S    HN1 HN1A
CONECT      O1     1 S
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C1   O12  O13
CONECT      O12    1 N7
CONECT      O13    1 N7
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4NZ             19
HETNAM     4NZ 4-nitrobenzenesulfonamide
FORMUL      4NZ    C6 H6 N2 O4 S1

RESIDUE   4OA     67
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      O1B    2 C3  HO1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C24  HO4
CONECT      O4A    1 C24
CONECT      C5     4 C10  C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO1B    1 O1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    4OA             67
HETSYN     4OA Lithocholic acid
HETNAM     4OA (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic aci
HETNAM   2 4OA d
FORMUL      4OA    C24 H40 O3

RESIDUE   4OC     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 CM2  C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   CM4  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CM4    4 N4  HM41 HM42 HM43
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
xxCONECT     HOP2    1 OP2
END   
HET    4OC             41
HETNAM     4OC 4N,O2'-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      4OC    C11 H18 N3 O8 P1

RESIDUE   4OH     46
CONECT      CAA    4 CAB  CAC  CAD  HAA
CONECT      CAB    4 CAA  CAE  CAF  HAB
CONECT      CAC    4 CAA  CAG  CAH  HAC
CONECT      CAD    4 CAA  CAI  HAD HADA
CONECT      CAE    4 CAB  CAJ  CAK  CAL
CONECT      CAF    4 CAB  CAM  OAN  HAF
CONECT      CAG    3 CAC  CAO  CAP
CONECT      CAH    4 CAC  CAK  HAH HAHA
CONECT      CAI    4 CAD  CAO  HAI HAIA
CONECT      CAJ    4 CAE  CAM  OAQ  HAJ
CONECT      CAK    4 CAE  CAH  HAK HAKA
CONECT      CAL    4 CAE  HAL HALA HALB
CONECT      CAM    4 CAF  CAJ  OAR  HAM
CONECT      OAN    2 CAF HOAN
CONECT      CAO    3 CAG  CAI  CAS
CONECT      CAP    3 CAG  CAT  HAP
CONECT      OAQ    2 CAJ HOAQ
CONECT      OAR    2 CAM HOAR
CONECT      CAS    3 CAO  CAU  HAS
CONECT      CAT    3 CAP  CAU  HAT
CONECT      CAU    3 CAS  CAT  OAV
CONECT      OAV    2 CAU HOAV
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT     HOAN    1 OAN
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HOAV    1 OAV
END   
HET    4OH             46
HETSYN     4OH  Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetro
HETSYN   2 4OH l
HETNAM     4OH (14beta,15alpha,16alpha,17alpha)-estra-1,3,5(10)-triene
HETNAM   2 4OH -3,15,16,17-tetrol
FORMUL      4OH    C18 H24 O4

RESIDUE   4OJ     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   C7
CONECT      O12    2 C5   P13
CONECT      P13    4 O12  O1P  O2P  O3P
CONECT      O1P    1 P13
CONECT      O2P    2 P13 HO2P
CONECT      C7     4 C6  H71C H72C H73C
CONECT      O3P    2 P13 HO3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    4OJ             21
HETSYN     4OJ o-cresyl-phosphate
HETNAM     4OJ (2-methylphenyl) dihydrogen phosphate
FORMUL      4OJ    C7 H9 O4 P1

RESIDUE   4OP     25
CONECT      CN1    4 N    H1   H2   H3
CONECT      N      4 CN1  CD   CA   CN2
CONECT      CD     4 N    CG   H4   H5
CONECT      CG     4 CD   CB   OG   H6
CONECT      CB     4 CG   CA   H7   H8
CONECT      CA     4 N    CB   C    H9
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      OG     2 CG   H11
CONECT      CN2    4 N    H12  H13  H14
CONECT      H1     1 CN1
CONECT      H2     1 CN1
CONECT      H3     1 CN1
CONECT      H4     1 CD
CONECT      H5     1 CD
CONECT      H6     1 CG
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CA
CONECT      HXT    1 OXT
CONECT      H11    1 OG
CONECT      H12    1 CN2
CONECT      H13    1 CN2
CONECT      H14    1 CN2
END   
HET    4OP             25
HETSYN     4OP CIS-4OH-D-PROLINE BETAINE
HETNAM     4OP (2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium
FORMUL      4OP    C7 H14 N1 O3 1+

RESIDUE   4OS     20
CONECT      S      4 OB1  OB2  CG   OXT
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CG     3 S    CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   CH
CONECT      CH     4 OH   HH1  HH2  HH3
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      OXT    2 S    HXT
CONECT      HXT    1 OXT
END   
HET    4OS             20
HETNAM     4OS 4-methoxybenzenesulfonic acid
FORMUL      4OS    C7 H8 O4 S1

RESIDUE   4OX     31
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    3 C9   OT1  OT2
CONECT      OT1    2 C10  HT1
CONECT      OT2    1 C10
CONECT      O1     1 C1
CONECT      C1     3 O1   OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     3 C3   C5   O4L
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      O4L    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HT1    1 OT1
CONECT      HH1    1 OH1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
END   
HET    4OX             31
HETSYN     4OX 4-OXOSEBACIC ACID
HETNAM     4OX 4-OXODECANEDIOIC ACID
FORMUL      4OX    C10 H16 O5

RESIDUE   4P5     16
CONECT      C2     3 C3   C6   O1
CONECT      C3     3 C2   N8   C4
CONECT      C5     3 O1   C4   H5
CONECT      C7     3 C9   N8   C6
CONECT      C9     3 C7   O11  O10
CONECT      O11    1 C9
CONECT      O10    2 C9  HO10
CONECT      N8     3 C3   C7   HN8
CONECT      C6     3 C2   C7   H6
CONECT      O1     2 C2   C5
CONECT      C4     3 C3   C5   H4
CONECT      H5     1 C5
CONECT     HO10    1 O10
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HN8    1 N8
END   
HET    4P5             16
HETNAM     4P5 4H-furo[3,2-b]pyrrole-5-carboxylic acid
FORMUL      4P5    C7 H5 N1 O3

RESIDUE   4PA     17
CONECT      CAI    3 OAD  CAC  OAH
CONECT      OAD    1 CAI
CONECT      CAC    4 CAI HAC1 HAC2 HAC3
CONECT      OAH    2 CAI  CAF
CONECT      CAF    4 OAH  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAA HAE1 HAE2
CONECT      CAA    4 CAE HAA1 HAA2 HAA3
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    4PA             17
HETNAM     4PA PROPYL ACETATE
FORMUL      4PA    C5 H10 O2

RESIDUE   4PB     19
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   P    H41  H42
CONECT      N      3 C1   ON   HN
CONECT      O1     1 C1
CONECT      ON     2 N    HON
CONECT      P      4 C4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    4PB             19
HETNAM     4PB N-HYDROXY-4-PHOSPHONO-BUTANAMIDE
FORMUL      4PB    C4 H8 N1 O5 P1 2-

RESIDUE   4PC     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    3 C4   C15  H17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 N17
xxCONECT     HOP3    1 OP3
END   
HET    4PC             39
HETNAM     4PC 3-(2'-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL
HETNAM   2 4PC )-6-METHYL-3,7-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PC    C12 H16 N3 O7 P1

RESIDUE   4PD     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H19
CONECT      C4     3 N3   C5   N17
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C4   C15
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H19    1 N3
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PD             39
HETNAM     4PD 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PD -6-METHYL-1,3-DIHYDRO-2H-PYRROLO[2,3-D]PYRIMIDIN-2-ONE
FORMUL      4PD    C12 H16 N3 O7 P1

RESIDUE   4PE     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C14  C4
CONECT      C6     3 N1   C5   H6
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C15  C4
CONECT      C4     3 N3   C5   N17
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 O2
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT     HOP3    1 OP3
END   
HET    4PE             39
HETNAM     4PE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 4PE -6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL
FORMUL      4PE    C12 H16 N3 O7 P1

RESIDUE   4PG     34
CONECT      C1     3 N1   N2   N3
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C9   C5   H81  H82
CONECT      C9     3 C8   C10  O1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     2 C1   HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C8   C4   C6
CONECT      C6     3 C7   C5   H6
CONECT      O1     1 C9
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    4PG             34
HETNAM     4PG 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
FORMUL      4PG    C15 H15 N3 O1

RESIDUE   4PH     26
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  C33
CONECT      C      3 CA   O    OXT
CONECT      C33    4 CZ   H33 H33A H33B
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    4PH             26
HETNAM     4PH 4-methyl-L-phenylalanine
FORMUL      4PH    C10 H13 N1 O2

RESIDUE   4PI     45
CONECT      C1     3 C2   C27  C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C8   N12  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C37  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      C21    3 C22  C26  C37
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C27    4 C1  H271 H272 H273
CONECT      C31    3 N12  O32  C4
CONECT      N12    3 C7   C11  C31
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O32    1 C31
CONECT      C37    4 C9   C21 H371 H372
CONECT      C4     3 C3   C31  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    4PI             45
HETSYN     4PI (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE
HETNAM     4PI N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE
FORMUL      4PI    C20 H23 N1 O1

RESIDUE   4PL     19
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      OAB    1 CAH
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 NAF  CAJ  HAD
CONECT      CAE    4 OAG  CAJ  HAE HAEA
CONECT      NAF    2 CAD  CAI
CONECT      OAG    2 CAE  CAH
CONECT      CAH    3 OAB  OAG  CAL
CONECT      CAI    3 CAA  NAF  CAK
CONECT      CAJ    3 CAD  CAE  CAL
CONECT      CAK    3 OAC  CAI  CAL
CONECT      CAL    3 CAH  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
END   
HET    4PL             19
HETSYN     4PL 4-Pyridoxolactone
HETNAM     4PL 7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one
FORMUL      4PL    C8 H7 N1 O3

RESIDUE   4PN     32
CONECT      C8     4 C9   N7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      N7     3 C8   C12  C4
CONECT      C4     4 N7   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6   C2   H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C4   C2   H31  H32
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    4PN             32
HETNAM     4PN 4-PIPERIDINO-PIPERIDINE
FORMUL      4PN    C10 H20 N2

RESIDUE   4PO     28
CONECT      C1     4 C4   H1   H1A  H1B
CONECT      N1     3 O1   C4   C5
CONECT      O1     1 N1
CONECT      C2     4 C4   H2   H2A  H2B
CONECT      N2     3 O2   C8   C9
CONECT      O2     1 N2
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      C4     4 C1   N1   C2   C3
CONECT      C5     3 N1   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   H8
CONECT      C9     3 N2   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    4PO             28
HETSYN     4PO 4-POBN
HETNAM     4PO alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone
FORMUL      4PO    C10 H14 N2 O2

RESIDUE   4PP     53
CONECT      C1C    3 O2   O3   C1
CONECT      O2     1 C1C
CONECT      O3     2 C1C  HO3
CONECT      N1P    2 C2P  C6P
CONECT      C2P    3 N1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  C5P  N1
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 N1P  C5P  H6P
CONECT      N1     3 C4P  C4   H1N
CONECT      C1     4 C1C  C2   C4D  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      N1A    2 C1A  HN1
CONECT      N2A    3 C1A HN21 HN22
CONECT      C1A    3 N1A  N2A  C5B
CONECT      C1D    3 C2D  C6D  H1D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C1   C3D  C5D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  C3B
CONECT      C1B    3 C2B  C6B  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C6D  C2B  C4B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C1A  C4B  C6B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HO3    1 O3
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
CONECT      H1N    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H5D    1 C5D
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
END   
HET    4PP             53
HETNAM     4PP (2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOI
HETNAM   2 4PP C ACID
FORMUL      4PP    C23 H24 N4 O2

RESIDUE   4PR     80
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   C19  H5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C10  H7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8   C9   C13
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C7   C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 N2   O3   N3
CONECT      O3     1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   C15  C17
CONECT      C15    3 C14  C16  N4
CONECT      C16    4 C15 H161 H162 H163
CONECT      N4     2 C15  O4
CONECT      O4     2 N4   C17
CONECT      C17    3 C14  O4   C18
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C5   O5   C20  H19
CONECT      O5     2 C19  HO5
CONECT      C20    3 C19  O6   N5
CONECT      O6     1 C20
CONECT      N5     3 C20  C21  HN5
CONECT      C21    4 N5   C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO5    1 O5
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    4PR             80
HETNAM     4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4
HETNAM   2 4PR -DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1
HETNAM   3 4PR R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
FORMUL      4PR    C28 H41 N5 O6

RESIDUE   4PS     50
CONECT      O19    2 P20 HO19
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    1 P20
CONECT      O22    2 P20 HO22
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S44  H43 H43A
CONECT      S44    2 C43 HS44
xxCONECT     HO19    1 O19
xxCONECT     HO22    1 O22
xxCONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HS44    1 S44
END   
HET    4PS             50
HETSYN     4PS N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp
HETSYN   2 4PS horyl]oxy}-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-be
HETSYN   3 4PS ta-alaninamide
HETNAM     4PS 4'-diphospho pantetheine
FORMUL      4PS    C11 H24 N2 O10 P2 S1

RESIDUE   4PT     79
CONECT      O0F    2 C0E  C0L
CONECT      C0E    4 O0F  C0C H0E1 H0E2
CONECT      C0C    4 C0E  O0D  C0B  H0C
CONECT      O0D    2 C0C  C0G
CONECT      C0B    4 C0C  OP1 H0B1 H0B2
CONECT      OP1    2 C0B  P1
CONECT      P1     4 OP1  OP3  OP2  O1
CONECT      OP3    2 P1   HP3
CONECT      OP2    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O11  O10  O12
CONECT      O11    2 P3   H11
CONECT      O10    2 P3   H10
CONECT      O12    1 P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP5  OP6  OP4
CONECT      OP5    2 P4   HP5
CONECT      OP6    2 P4   HP6
CONECT      OP4    1 P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   OP8  OP7  OP9
CONECT      OP8    2 P5   HP8
CONECT      OP7    2 P5   HP7
CONECT      OP9    1 P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HB
CONECT      C0L    3 O0F  O0M  C0N
CONECT      O0M    1 C0L
CONECT      C0N    4 C0L  C0P H0N1 H0N2
CONECT      C0P    4 C0N  C0Q H0P1 H0P2
CONECT      C0Q    4 C0P H0Q1 H0Q2 H0Q3
CONECT      C0G    4 O0D  O0H  C0I  H0G
CONECT      O0H    2 C0G  H0H
CONECT      C0I    4 C0G  C0J H0I1 H0I2
CONECT      C0J    4 C0I  C0K H0J1 H0J2
CONECT      C0K    4 C0J H0K1 H0K2 H0K3
CONECT     H0E1    1 C0E
CONECT     H0E2    1 C0E
CONECT      H0C    1 C0C
CONECT     H0B1    1 C0B
CONECT     H0B2    1 C0B
xxCONECT      HP3    1 OP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      H4     1 C4
xxCONECT      HP5    1 OP5
xxCONECT      HP6    1 OP6
CONECT      H5     1 C5
xxCONECT      HP8    1 OP8
xxCONECT      HP7    1 OP7
CONECT      H6     1 C6
CONECT      HB     1 O6
CONECT     H0N1    1 C0N
CONECT     H0N2    1 C0N
CONECT     H0P1    1 C0P
CONECT     H0P2    1 C0P
CONECT     H0Q1    1 C0Q
CONECT     H0Q2    1 C0Q
CONECT     H0Q3    1 C0Q
CONECT      H0G    1 C0G
CONECT      H0H    1 O0H
CONECT     H0I1    1 C0I
CONECT     H0I2    1 C0I
CONECT     H0J1    1 C0J
CONECT     H0J2    1 C0J
CONECT     H0K1    1 C0K
CONECT     H0K2    1 C0K
CONECT     H0K3    1 C0K
END   
HET    4PT             79
HETSYN     4PT DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
HETNAM     4PT (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(P
HETNAM   2 4PT HOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(
HETNAM   3 4PT 1-HYDROXYBUTOXY)PROPYL BUTYRATE
FORMUL      4PT    C17 H36 O22 P4

RESIDUE   4PY     49
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   N7   H5
CONECT      C6     4 C10  C2   H61  H62
CONECT      C8     3 C3   C11  H8
CONECT      C10    4 C6   C12  N13  H10
CONECT      C15    3 C17  O14  C16
CONECT      C17    3 C15  N19  H17
CONECT      C20    3 C22  C18  N23
CONECT      C21    3 C18  N19  H21
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C26  C27
CONECT      C26    3 C24  C25  N28
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C8   C1   N7
CONECT      N7     2 C5   C3
CONECT      C9     3 C4   C11  H9
CONECT      C11    4 C8   C9  H111 H112
CONECT      C12    4 C10  O14 H121 H122
CONECT      N13    3 C10 H131 H132
CONECT      O14    2 C15  C12
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C20  C21  C16
CONECT      N19    2 C17  C21
CONECT      N23    2 C20  C25
CONECT      C25    4 C26  N23 H251 H252
CONECT      C27    3 C24  N29  H27
CONECT      N28    2 C26  N29
CONECT      N29    2 C27  N28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
END   
HET    4PY             49
HETNAM     4PY (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN
HETNAM   2 4PY -5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      4PY    C22 H20 N6 O1

RESIDUE   4PZ     12
CONECT      C3     3 N2   C4   H3
CONECT      N2     3 C3   N1   HN2
CONECT      N1     2 N2   C5
CONECT      C4     3 C3   C19  C5
CONECT      C19    4 C4   H19 H19A H19B
CONECT      C5     3 N1   C4   H5
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H5     1 C5
END   
HET    4PZ             12
HETNAM     4PZ 4-methyl-1H-pyrazole
FORMUL      4PZ    C4 H6 N2

RESIDUE   4QB     68
CONECT      O37    1 C6
CONECT      C6     3 O37  O35  C7
CONECT      O35    2 C6   H35
CONECT      C7     4 C6   C28  H71  H72
CONECT      C28    4 C7   C18  N5   H28
CONECT      C18    3 C28  O33  H18
CONECT      O33    1 C18
CONECT      N5     3 C28  C16  HN5
CONECT      C16    3 N5   O34  C10
CONECT      O34    1 C16
CONECT      C10    4 C16  C9   C11  H10
CONECT      C9     4 C10  C31  H91  H92
CONECT      C31    4 C9  H311 H312 H313
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N4  H141 H142
CONECT      N4     3 C14  C19  HN4
CONECT      C19    3 N4   O36  C17
CONECT      O36    1 C19
CONECT      C17    3 C19  C20  C24
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N3
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  H24
CONECT      N3     3 C22  C26  HN3
CONECT      C26    3 N3   N1   C27
CONECT      N1     2 C26  C30
CONECT      C27    3 C26  N2   H27
CONECT      N2     2 C27  C29
CONECT      C29    3 N2   C25  C30
CONECT      C25    3 C29  C8   H25
CONECT      C8     3 C25  C32  H8
CONECT      C30    3 N1   C29  C15
CONECT      C15    3 C30  C32  H15
CONECT      C32    3 C8   C15  H32
CONECT      H35    1 O35
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H28    1 C28
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H32    1 C32
END   
HET    4QB             68
HETNAM     4QB 3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HE
HETNAM   2 4QB XANOYLAMINO}-4-OXO-BUTYRIC ACID
FORMUL      4QB    C27 H31 N5 O5

RESIDUE   4QC     65
CONECT      C1     3 C2   C    C6
CONECT      C2     3 C1   O2   N1
CONECT      C3     3 C    C4   H3
CONECT      C7     3 C8   C10  N3
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C13  N2
CONECT      C10    4 C7   F    F1   F2
CONECT      C11    4 C25  N7  H111 H112
CONECT      C12    4 C24  N4  H121 H122
CONECT      C13    3 C9   O1   N4
CONECT      C14    3 C15  C19  N4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N7  H201 H202 H203
CONECT      C21    3 C22  C27  H21
CONECT      C22    3 C21  C28  H22
CONECT      C24    4 C8   C12 H241 H242
CONECT      C27    3 C21  C17  C25
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O1     1 C13
CONECT      N2     3 C9   N3   C5
CONECT      N3     2 C7   N2
CONECT      N4     3 C12  C13  C14
CONECT      C      3 C1   C3   H
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C16  C27  C18
CONECT      C18    3 C19  C17  H18
CONECT      C25    3 C11  C27  C29
CONECT      N7     3 C11  C20  C23
CONECT      C23    4 N7  H231 H232 H233
CONECT      O2     1 C2
CONECT      N1     3 C2  HN11 HN12
CONECT      C28    3 C22  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H      1 C
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    4QC             65
HETNAM     4QC 3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-
HETNAM   2 4QC (TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]
HETNAM   3 4QC PYRIDIN-1-YL]BENZAMIDE
FORMUL      4QC    C29 H26 F3 N5 O2

RESIDUE   4QS     83
CONECT      CAB    4 OAW HAB1 HAB2 HAB3
CONECT      OAW    2 CAB  CBL
CONECT      CBL    4 OAW  CAQ  CBO  HBL
CONECT      CAQ    3 CBL  CAO  HAQ
CONECT      CAO    3 CAQ  CAP  HAO
CONECT      CAP    3 CAO  CBA HAP1
CONECT      CBA    3 CAP  CAD  CBC
CONECT      CAD    4 CBA HAD1 HAD2 HAD3
CONECT      CBC    3 CBA  OAK  NAU
CONECT      OAK    1 CBC
CONECT      NAU    3 CBC  CBF  HAU
CONECT      CBF    3 NAU  CBI  CBD
CONECT      CBI    3 CBF  OAM  CBE
CONECT      OAM    1 CBI
CONECT      CBD    3 CBF  CAF  CBH
CONECT      CAF    4 CBD HAF1 HAF2 HAF3
CONECT      CBH    3 CBD  OAL  CBG
CONECT      OAL    1 CBH
CONECT      CBG    3 CBH  OAV  CBE
CONECT      OAV    2 CBG  CAA
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      CBE    3 CBI  CBG  CAS
CONECT      CAS    4 CBE  CBJ HAS1 HAS2
CONECT      CBJ    4 CAS  CAG  CAT  HBJ
CONECT      CAG    4 CBJ HAG1 HAG2 HAG3
CONECT      CAT    4 CBJ  CBM HAT1 HAT2
CONECT      CBM    4 CAT  OAX  CBN  HBM
CONECT      OAX    2 CBM  CAC
CONECT      CAC    4 OAX HAC1 HAC2 HAC3
CONECT      CBN    4 CBM  OAN  CBK  HBN
CONECT      OAN    2 CBN  HAN
CONECT      CBK    4 CBN  CAH  CAR  HBK
CONECT      CAH    4 CBK HAH1 HAH2 HAH3
CONECT      CAR    3 CBK  CBB HAR1
CONECT      CBB    3 CAR  CAE  CBO
CONECT      CAE    4 CBB HAE1 HAE2 HAE3
CONECT      CBO    4 CBL  CBB  OAY  HBO
CONECT      OAY    2 CBO  CAZ
CONECT      CAZ    3 OAY  OAJ  NAI
CONECT      OAJ    1 CAZ
CONECT      NAI    3 CAZ HAI1 HAI2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBL    1 CBL
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAU    1 NAU
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBJ    1 CBJ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAN    1 OAN
CONECT      HBK    1 CBK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAR1    1 CAR
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HBO    1 CBO
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    4QS             83
HETNAM     4QS [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,
HETNAM   2 4QS 19-pentamethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-
HETNAM   3 4QS 17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10
HETNAM   4 4QS -yl] carbamate
FORMUL      4QS    C30 H42 N2 O9

RESIDUE   4R8     57
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   H8   HOT
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     3 C5   O3   C3
CONECT      O3     1 C4
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT      HOT    1 C8
END   
HET    4R8             57
HETSYN     4R8 4-OXODOCOSAHEXAENOIC ACID
HETNAM     4R8 (6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaeno
HETNAM   2 4R8 ic acid
FORMUL      4R8    C22 H32 O3

RESIDUE   4RB     42
CONECT      C1G    3 C1E  C1S  H1G
CONECT      C1E    3 C1G  C1R  H1E
CONECT      C1R    3 C1E  C1Q  C1F
CONECT      C1Q    3 C1R  O1D  O1B
CONECT      O1D    2 C1Q  H18
CONECT      O1B    1 C1Q
CONECT      C1F    3 C1R  C1H  H1F
CONECT      C1H    3 C1F  C1S  H1H
CONECT      C1S    3 C1G  C1H  C1U
CONECT      C1U    3 C1S  C1K  N1X
CONECT      C1K    3 C1U  N1N  H1K
CONECT      N1N    2 C1K  C1V
CONECT      C1V    3 N1N  C1J  N1X
CONECT      C1J    3 C1V  C1I  H1J
CONECT      C1I    3 C1J  C1T  H1I
CONECT      N1X    3 C1U  C1V  N1O
CONECT      N1O    2 N1X  C1T
CONECT      C1T    3 C1I  N1O  N1P
CONECT      N1P    3 C1T  C1W HN1P
CONECT      C1W    4 N1P  C1L  C1M  H1W
CONECT      C1L    4 C1W  C1A  H1L H1LA
CONECT      C1A    4 C1L  H1A H1AA H1AB
CONECT      C1M    4 C1W  O1C  H1M H1MA
CONECT      O1C    2 C1M HO1C
CONECT      H1G    1 C1G
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1K    1 C1K
CONECT      H1J    1 C1J
CONECT      H1I    1 C1I
CONECT     HN1P    1 N1P
CONECT      H1W    1 C1W
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     HO1C    1 O1C
CONECT      H18    1 O1D
END   
HET    4RB             42
HETNAM     4RB 4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imidazo[1,2-b
HETNAM   2 4RB ]pyridazin-3-yl)benzoic acid
FORMUL      4RB    C17 H18 N4 O3

RESIDUE   4RG     29
CONECT      CAA    3 CAB  OAH  OAI
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAJ
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAB  CAF  HAG
CONECT      OAH    2 CAA HOAH
CONECT      OAI    1 CAA
CONECT      CAJ    4 CAD  OAK  HAJ HAJA
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    3 OAK  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    4RG             29
HETNAM     4RG 3-(phenoxymethyl)benzoic acid
FORMUL      4RG    C14 H12 O3

RESIDUE   4RR     41
CONECT      O3     1 C2
CONECT      C2     3 O3   C1   N4
CONECT      C1     4 C2   C6  H11A  H12
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     3 C6   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  O10
CONECT      C16    3 C9   C19  O17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C7   C19  H20
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT     H11A    1 C1
CONECT      H12    1 C1
END   
HET    4RR             41
HETSYN     4RR (R)-ROLIPRAM
HETNAM     4RR (4R)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4RR -ONE
FORMUL      4RR    C16 H21 N1 O3

RESIDUE   4SB     41
CONECT      C      4 N    C16  H    HA
CONECT      N      3 C    HN   HNA
CONECT      O      2 C08  HO
CONECT      BR     1 C09
CONECT      C01    3 C02  C06  C10
CONECT      N01    2 C02  N02
CONECT      O01    1 C03
CONECT      C02    3 C01  N01  H02
CONECT      N02    3 N01  C03 HN02
CONECT      C03    3 O01  N02  C04
CONECT      C04    4 C03  C05  C16  H04
CONECT      C05    3 C04  C11  C15
CONECT      C06    3 C01  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 O    C07  C09
CONECT      C09    3 BR   C08  C10
CONECT      C10    3 C01  C09  H10
CONECT      C11    3 C05  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C05  C14  H15
CONECT      C16    4 C    C04  H16 H16A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H02    1 C02
CONECT     HN02    1 N02
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    4SB             41
HETNAM     4SB (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylid
HETNAM   2 4SB ene]-2-phenylbutanehydrazide
FORMUL      4SB    C17 H18 Br1 N3 O2

RESIDUE   4SC     36
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 S4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   C6   C5M  H5
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5M    4 C5   H71  H72  H73
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
END   
HET    4SC             36
HETNAM     4SC 4'-THIO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE GROUP
FORMUL      4SC    C10 H16 N3 O5 P1 S1

RESIDUE   4SH     56
CONECT      C8     3 O2   C9   N3
CONECT      O2     1 C8
CONECT      C9     4 C8   N4   H9   H9A
CONECT      N4     3 C9   C14  C17
CONECT      O3     2 C15  C16
CONECT      C14    4 N4   C15  H14 H14A
CONECT      C17    4 N4   C16  H17 H17A
CONECT      C15    4 O3   C14  H15 H15A
CONECT      C16    4 O3   C17  H16 H16A
CONECT      C1     3 C2   C5   C7
CONECT      O1     1 C2
CONECT      S1     2 C6   C7
CONECT      C2     3 C1   O1   N2
CONECT      N3     3 C8   C7   HN3
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 S1   C5   C13
CONECT      C7     3 C1   S1   N3
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C6   C12  H13 H13A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   C22  C18
CONECT      C22    3 C4   C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C4   C19  H18
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    4SH             56
HETNAM     4SH N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrah
HETNAM   2 4SH ydro-1-benzothiophene-3-carboxamide
FORMUL      4SH    C22 H27 N3 O3 S1

RESIDUE   4SM      5
CONECT      S1     1 MO1
CONECT      MO1    4 S1   S2   S3   S4
CONECT      S2     1 MO1
CONECT      S3     1 MO1
CONECT      S4     1 MO1
END   
HET    4SM              5
HETNAM     4SM TETRATHIOMOLYBDATE
FORMUL      4SM    Mo1 S4 2-

RESIDUE   4SO     20
CONECT      OAA    1 SAF
CONECT      OAB    1 CAH
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  SAF  CAK
CONECT      SAF    4 OAA  CAE  NAG  OAL
CONECT      NAG    3 SAF HNAG HNAA
CONECT      CAH    3 OAB  CAI  OAM
CONECT      CAI    3 CAC  CAH  CAJ
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAE  CAJ  HAK
CONECT      OAL    1 SAF
CONECT      OAM    2 CAH HOAM
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HOAM    1 OAM
END   
HET    4SO             20
HETNAM     4SO 4-sulfamoylbenzoic acid
FORMUL      4SO    C7 H7 N1 O4 S1

RESIDUE   4SP     50
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N26    3 S23 H261 H262
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      S23    4 C20  N26  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    4SP             50
HETNAM     4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE
FORMUL      4SP    C18 H22 N6 O3 S1

RESIDUE   4SR     41
CONECT      O15    1 C14
CONECT      C14    3 O15  C16  N13
CONECT      C16    4 C14  C11 H161 H162
CONECT      C11    4 C16  C12  C10  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C14  C12  H13
CONECT      C10    3 C11  C17  C9
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C1   H18
CONECT      C1     3 C18  O19  C2
CONECT      O19    2 C1   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C2     3 C1   C9   O3
CONECT      C9     3 C10  C2   H9
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    4SR             41
HETSYN     4SR (S)-ROLIPRAM
HETNAM     4SR (4S)-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]PYRROLIDIN-2
HETNAM   2 4SR -ONE
FORMUL      4SR    C16 H21 N1 O3

RESIDUE   4ST     65
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT      OAQ    2 CAB  CBF
CONECT      CBF    4 OAQ  CBD  CBI  HBF
CONECT      CBD    4 CBF  NAO  CAN  HBD
CONECT      NAO    3 CBD  CAA  HNO
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAN    4 CBD  CBE HAN1 HAN2
CONECT      CBE    4 CAN  OAR  NBG  HBE
CONECT      OAR    2 CBE  CBI
CONECT      CBI    4 CBF  OAR  CAC  NBH
CONECT      CAC    4 CBI HAC1 HAC2 HAC3
CONECT      NBH    3 CBI  CAY  CBC
CONECT      CAY    3 NBH  CAH  CAX
CONECT      CAH    3 CAY  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAX  HAG
CONECT      CAX    3 CAY  CAG  CBA
CONECT      CBA    3 CAX  CBC  CAU
CONECT      CBC    3 NBH  CBA  CBB
CONECT      CBB    3 CBC  NBG  CAZ
CONECT      NBG    3 CBE  CBB  CAV
CONECT      CAV    3 NBG  CAL  CAT
CONECT      CAL    4 CAV  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAT HAK1 HAK2
CONECT      CAT    3 CAV  CAK  CAZ
CONECT      CAZ    3 CBB  CAT  CAW
CONECT      CAW    3 CAZ  CAU  CAS
CONECT      CAU    3 CBA  CAW  CAM
CONECT      CAM    4 CAU  NAP HAM1 HAM2
CONECT      NAP    3 CAM  CAS  HAP
CONECT      CAS    3 CAW  NAP  OAD
CONECT      OAD    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBF    1 CBF
CONECT      HBD    1 CBD
CONECT      HNO    1 NAO
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HBE    1 CBE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAP    1 NAP
END   
HET    4ST             65
HETSYN     4ST AFN941
HETNAM     4ST 1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
FORMUL      4ST    C28 H30 N4 O3

RESIDUE   4SU     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   S4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      S4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4SU             34
HETNAM     4SU 4-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      4SU    C9 H13 N2 O8 P1 S1

RESIDUE   4T9     42
CONECT      C3     4 O1  H31C H32C H33C
CONECT      O1     2 C3   C2
CONECT      C2     3 O1   C4   C1
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C17  N
CONECT      C17    3 C6   C1   H17
CONECT      C1     3 C2   C17  O
CONECT      O      2 C1   C
CONECT      C      4 O    HC1  HC2  HC3
CONECT      N      3 C6   C7   H
CONECT      C7     3 N    C16  N1
CONECT      C16    3 C7   C10  H16
CONECT      C10    3 C16  N2   C9
CONECT      N2     3 C10  C11  H2
CONECT      C11    3 N2   C15  C12
CONECT      C15    3 C11  C9   H15
CONECT      C9     3 C10  C15  C8
CONECT      C8     3 C9   N1   H8
CONECT      N1     2 C7   C8
CONECT      C12    3 C11  C14  C13
CONECT      C14    3 C12  N4   H14
CONECT      N4     3 C14  N3   HA
CONECT      N3     2 N4   C13
CONECT      C13    3 C12  N3   H13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H16    1 C16
CONECT      H2     1 N2
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HA     1 N4
END   
HET    4T9             42
HETNAM     4T9 N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[
HETNAM   2 4T9 3,2-c]pyridin-6-amine
FORMUL      4T9    C18 H17 N5 O2

RESIDUE   4TA     76
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C5     3 C5M  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1B  C2
CONECT      C1B    4 N1   C2B  O4'  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  H1
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PD
CONECT      PD     4 O5'  O2D  O1D  OCD
CONECT      O2D    1 PD
CONECT      O1D    1 PD
CONECT      OCD    2 PD   PC
CONECT      PC     4 OCD  O1C  O2C  OBC
CONECT      O1C    1 PC
CONECT      O2C    1 PC
CONECT      OBC    2 PC   PB
CONECT      PB     4 OBC  O2B  O1B  OAB
CONECT      O2B    1 PB
CONECT      O1B    1 PB
CONECT      OAB    2 PB   PA
CONECT      PA     4 OAB  O1A  O2A  OA
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      OA     2 PA   C5'
CONECT      C5'    4 OA   C4'  H5B  H5D
CONECT      C4'    4 C5'  O1'  C3'  H4'
CONECT      O1'    2 C4'  C1'
CONECT      C1'    4 O1'  C2'  N9A  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O4'    2 C1B  C4B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT      H1     1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      HN3    1 N3
END   
HET    4TA             76
HETNAM     4TA P1-(5'-ADENOSYL)P4-(5'-(2'-DEOXY-THYMIDYL))TETRAPHOSPHA
HETNAM   2 4TA TE
FORMUL      4TA    C20 H25 N7 O20 P4 4-

RESIDUE   4TB     21
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    4TB             21
HETNAM     4TB 4-(2-THIENYL)BUTYRIC ACID
FORMUL      4TB    C8 H10 O2 S1

RESIDUE   4TC     80
CONECT      O1G    2 PG   H1G
CONECT      PG     4 O1G  O3G  O3P  C3B
CONECT      O3G    1 PG
CONECT      O3P    2 PG   P
CONECT      P      4 O3P  O5U  O2P  O1P
CONECT      O5U    2 P    C5U
CONECT      C5U    4 O5U  C4U H5U1 H5U2
CONECT      C4U    4 C5U  O4U  C3U  H4U
CONECT      O4U    2 C4U  C1U
CONECT      C1U    4 O4U  N1V  C2U  H1U
CONECT      N1V    3 C1U  C2V  C6V
CONECT      C2V    3 N1V  O2V  N3V
CONECT      O2V    1 C2V
CONECT      N3V    3 C2V  C4V  H3V
CONECT      C4V    3 N3V  O4V  C5V
CONECT      O4V    1 C4V
CONECT      C5V    3 C4V  C6V  H5V
CONECT      C6V    3 N1V  C5V  H6V
CONECT      C2U    4 C1U  O2U  C3U  H2U
CONECT      O2U    2 C2U  HA
CONECT      C3U    4 C4U  C2U  O3U  H3U
CONECT      O3U    2 C3U  HB
CONECT      O2P    1 P
CONECT      O1P    2 P    H1P
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HD
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H5U1    1 C5U
CONECT     H5U2    1 C5U
CONECT      H4U    1 C4U
CONECT      H3U    1 C3U
CONECT      H1U    1 C1U
CONECT      H2U    1 C2U
CONECT      H6V    1 C6V
CONECT      H3V    1 N3V
CONECT      H5V    1 C5V
CONECT      HA     1 O2U
CONECT      HB     1 O3U
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H2'    1 C2'
CONECT      HD     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
END   
HET    4TC             80
HETNAM     4TC P1-(5'-ADENOSINE)P4-(5'-URIDINE)-BETA,GAMMA-METHYLENE T
HETNAM   2 4TC ETRAPHOSPHATE
FORMUL      4TC    C20 H29 N7 O20 P4

RESIDUE   4TN     59
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  OAS HAP1 HAP2
CONECT      OAS    2 CAP  CAW
CONECT      CAW    3 OAS  CAN  CAY
CONECT      CAN    3 CAW  CAZ  HAN
CONECT      CAZ    3 CAN  CBB  CBA
CONECT      CBB    4 CAZ  CAB  CAC  CAQ
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CAC    4 CBB HAC1 HAC2 HAC3
CONECT      CAQ    4 CBB  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CBC HAR1 HAR2
CONECT      CBC    4 CAR  CAD  CAE  CBA
CONECT      CAD    4 CBC HAD1 HAD2 HAD3
CONECT      CAE    4 CBC HAE1 HAE2 HAE3
CONECT      CBA    3 CAZ  CBC  CAO
CONECT      CAO    3 CBA  CAY  HAO
CONECT      CAY    3 CAW  CAO  CAX
CONECT      CAX    3 CAY  CAM  CAV
CONECT      CAM    3 CAX  CAU  HAM
CONECT      CAV    3 CAX  OAH  CAL
CONECT      OAH    2 CAV  HAH
CONECT      CAL    3 CAV  CAK  HAL
CONECT      CAK    3 CAL  CAU  HAK
CONECT      CAU    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAU  CAI  HAJ
CONECT      CAI    3 CAJ  CAT  HAI
CONECT      CAT    3 CAI  OAG  OAF
CONECT      OAG    2 CAT  HAG
CONECT      OAF    1 CAT
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    4TN             59
HETNAM     4TN (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHY
HETNAM   2 4TN DRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
FORMUL      4TN    C25 H30 O4

RESIDUE   4TP     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   OP4 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OP4    2 CG2  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    4TP             23
HETNAM     4TP 4-HYDROXY-L-THREONINE-5-MONOPHOSPHATE
FORMUL      4TP    C4 H10 N1 O7 P1

RESIDUE   4TR     40
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   BR
CONECT      C7     4 C4   N3   H71  H72
CONECT      C8     2 N2   C9
CONECT      N2     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N3     3 C7   C12  N6
CONECT      N4     2 N5   C15
CONECT      N5     2 N4   C17
CONECT      C17    3 N5   N6   H17
CONECT      N6     3 N3   C17  C15
CONECT      C15    3 N4   N6   H15
CONECT      BR     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
END   
HET    4TR             40
HETSYN     4TR 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4
HETSYN   2 4TR H-[1,2,4]-TRIAZOLE
HETNAM     4TR 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO
HETNAM   2 4TR ]METHYL}PHENYL SULFAMATE
FORMUL      4TR    C16 H13 Br1 N6 O3 S1

RESIDUE   4TT     30
CONECT      C5     3 C10  C9   C2
CONECT      C6     4 C2   C11  H6   H6A
CONECT      C7     3 C13  C3   C12
CONECT      C10    3 C5   C16  H10
CONECT      C13    3 C7   N14  H13
CONECT      C15    3 C17  C9   H15
CONECT      C17    3 C15  C16  H17
CONECT      N4     3 C9   C1   HN4
CONECT      C9     3 C5   C15  N4
CONECT      C16    3 C10  C17  H16
CONECT      C1     3 N4   C3   C2
CONECT      C3     3 C7   C1   N8
CONECT      N8     3 C3   N14  HN8
CONECT      N14    2 C13  N8
CONECT      C2     3 C5   C6   C1
CONECT      C11    4 C6   C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    4TT             30
HETNAM     4TT 4,5,6,11-tetrahydro-1H-pyrazolo[4',3':6,7]cyclohepta[1,
HETNAM   2 4TT 2-b]indole
FORMUL      4TT    C14 H13 N3

RESIDUE   4TZ     40
CONECT      S2     4 O1   O2   O3   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      O3     2 S2   C14
CONECT      N1     3 S2  HN11 HN12
CONECT      N2     3 N3   C3   C10
CONECT      N3     3 N2   C1   C2
CONECT      N4     2 N5   C1
CONECT      N5     2 N4   C2
CONECT      N6     1 C9
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 N3   N5   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     2 N6   C6
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    4TZ             40
HETSYN     4TZ 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4
HETSYN   2 4TZ ]-TRIAZOLE
HETNAM     4TZ 4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}
HETNAM   2 4TZ PHENYL SULFAMATE
FORMUL      4TZ    C16 H14 N6 O3 S1

RESIDUE   4U7     31
CONECT      B1     4 O2   O3   O4   C6
CONECT      C1     4 N1   C2   C3   C9
CONECT      F1     1 C9
CONECT      N1     3 C1  H1N1 H2N1
CONECT      O1     2 C2  H151
CONECT      C2     3 C1   O1   O5
CONECT      F2     1 C9
CONECT      O2     2 B1   HO2
CONECT      C3     4 C1   C4   H13  H23
CONECT      O3     2 B1   HO3
CONECT      C4     4 C3   C5   H14  H24
CONECT      O4     2 B1   HO4
CONECT      C5     4 C4   C6   H15  H25
CONECT      O5     1 C2
CONECT      C6     4 B1   C5   H16  H26
CONECT      C9     4 C1   F1   F2   H9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      HO2    1 O2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      HO3    1 O3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H9     1 C9
CONECT     H151    1 O1
END   
HET    4U7             31
HETNAM     4U7 [(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)b
HETNAM   2 4U7 orate(1-)
FORMUL      4U7    C7 H15 B1 F2 N1 O5 1-

RESIDUE   4UB     31
CONECT      C1     3 C2   CAO  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CAO  H5
CONECT      C8     3 N9   C13  H8
CONECT      N9     2 C8   N10
CONECT      N10    3 N9   C12  H10
CONECT      C12    3 N10  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  NAT  H15
CONECT      C17    3 N18  NAT  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  CAO  NAT
CONECT      CAO    3 C1   C5   C20
CONECT      NAT    3 C15  C17  C20
CONECT      C22    3 C17  N23  H22
CONECT      N23    2 C14  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H19    1 C19
END   
HET    4UB             31
HETNAM     4UB 3-PHENYL-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
FORMUL      4UB    C15 H11 N5

RESIDUE   4UN     53
CONECT      O16    1 S13
CONECT      S13    4 O16  O14  O15  N8
CONECT      O14    1 S13
CONECT      O15    2 S13  H15
CONECT      N8     3 S13  C4   HN8
CONECT      C4     3 N8   C5   C1
CONECT      C5     3 C4   C2   H5
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C49
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C4   C3   H1
CONECT      C49    4 C6   C10 H491 H492
CONECT      C10    4 C49  C17  C18  C19
CONECT      C17    3 C10  N22  N23
CONECT      N22    2 C17  O29
CONECT      O29    2 N22  C27
CONECT      C27    3 O29  C28  N23
CONECT      C28    4 C27 H281 H282 H283
CONECT      N23    2 C17  C27
CONECT      C18    3 C10  N20  N21
CONECT      N20    2 C18  O25
CONECT      O25    2 N20  C26
CONECT      C26    3 O25  C24  N21
CONECT      C24    4 C26 H241 H242 H243
CONECT      N21    2 C18  C26
CONECT      C19    4 C10  C36 H191 H192
CONECT      C36    3 C19  C40  C41
CONECT      C40    3 C36  C43  H40
CONECT      C43    3 C40  C39  H43
CONECT      C39    3 C43  C42  H39
CONECT      C42    3 C39  C41  H42
CONECT      C41    3 C36  C42  H41
CONECT      H15    1 O15
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H41    1 C41
END   
HET    4UN             53
HETNAM     4UN {4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROP
HETNAM   2 4UN YL]PHENYL}SULFAMIC ACID
FORMUL      4UN    C21 H21 N5 O5 S1

RESIDUE   4UP     38
CONECT      N2     3 C1   H1   H2
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   H3
CONECT      C2     3 C1   C11  C3
CONECT      C11    3 C2   C10  H4
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C12
CONECT      C6     3 C5   C7   H9
CONECT      C12    4 C7   C13  O    H10
CONECT      C13    4 C12  O    C14  H11
CONECT      O      2 C12  C13
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H12
CONECT      C18    3 C19  C17  H13
CONECT      C17    3 C18  C16  H14
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C14  C16  H16
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C11
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C6
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C19
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C16
CONECT      H16    1 C15
END   
HET    4UP             38
HETNAM     4UP 6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximid
HETNAM   2 4UP amide
FORMUL      4UP    C19 H16 N2 O1

RESIDUE   4V2     19
CONECT      OAA    2 CAJ  HAA
CONECT      CAJ    3 OAA  CAF  CAD
CONECT      CAF    3 CAJ  CAL  HAF
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAL    3 CAF  CAE  CAM
CONECT      CAM    3 CAL  OAI  NAH
CONECT      OAI    2 CAM  CAK
CONECT      NAH    2 CAM  NAG
CONECT      NAG    2 NAH  CAK
CONECT      CAK    3 OAI  NAG  SAB
CONECT      SAB    2 CAK  HAB
CONECT      HAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAB    1 SAB
END   
HET    4V2             19
HETNAM     4V2 3-(5-MERCAPTO-1,3,4-OXADIAZOL-2-YL)-PHENOL
FORMUL      4V2    C8 H6 N2 O2 S1

RESIDUE   4VA     48
CONECT      F      1 C28
CONECT      CL     1 C18
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N5   C15  H3
CONECT      N5     4 C3   C8   HN5 HN5A
CONECT      C8     4 N5   C10  C11  H8
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      C15    3 C3   C16  C28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL   C17  C20
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 F    C15  C20
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    4VA             48
HETNAM     4VA (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphen
HETNAM   2 4VA yl)propyl]-4-oxobutan-2-aminium
FORMUL      4VA    C19 H23 Cl1 F1 N2 O2 1+

RESIDUE   4VQ     50
CONECT      CAD    4 CAT HAD1 HAD2 HAD3
CONECT      CAT    3 CAD  CAK  CBA
CONECT      CAK    3 CAT  CAV  HAK
CONECT      CBA    3 CAT  CAS  CAI
CONECT      CAS    3 CBA  OAG  OAF
CONECT      OAG    1 CAS
CONECT      OAF    2 CAS  HAF
CONECT      CAI    3 CBA  CAH  HAI
CONECT      CAH    3 CAI  CAV  HAH
CONECT      CAV    3 CAK  CAH  CBB
CONECT      CBB    3 CAV  NAO  CAU
CONECT      NAO    2 CBB  CAX
CONECT      CAU    3 CBB  NAE  NAN
CONECT      NAE    3 CAU HAE1 HAE2
CONECT      NAN    2 CAU  CAJ
CONECT      CAJ    3 NAN  CAX  HAJ
CONECT      CAX    3 NAO  CAJ  CAW
CONECT      CAW    3 CAX  CAM  CAL
CONECT      CAM    3 CAW  CAZ  HAM
CONECT      CAL    3 CAW  CAY  HAL
CONECT      CAY    3 CAL  OAP  CBC
CONECT      OAP    2 CAY  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      CBC    3 CAY  OAR  CAZ
CONECT      OAR    2 CBC  CAC
CONECT      CAC    4 OAR HAC1 HAC2 HAC3
CONECT      CAZ    3 CAM  CBC  OAQ
CONECT      OAQ    2 CAZ  CAB
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    4VQ             50
HETNAM     4VQ 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me
HETNAM   2 4VQ thylbenzoic acid
FORMUL      4VQ    C21 H21 N3 O5

RESIDUE   4WF     28
CONECT      C      3 O    CA   NAL
CONECT      N      3 CA   HN1  HN2
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      CB     3 CA   OAN  NAB
CONECT      OAC    1 CA0
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CA0    3 OAC  NAL  NAB
CONECT      CAJ    4 NAL  CAQ HAJ1 HAJ2
CONECT      NAL    3 C    CA0  CAJ
CONECT      OAN    1 CB
CONECT      NAB    3 CB   CA0  HAB
CONECT      CAQ    3 CAH  CAI  CAJ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HAB    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HO     1 O
END   
HET    4WF             28
HETNAM     4WF 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dion
HETNAM   2 4WF e
FORMUL      4WF    C11 H11 N3 O3

RESIDUE   4WL     16
CONECT      O2     1 C1
CONECT      C1     3 O2   O3   C4
CONECT      O3     2 C1   H3
CONECT      C4     3 C1   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   S11
CONECT      C7     3 C6   N8   C9
CONECT      N8     3 C4   C7   H8
CONECT      S11    2 C6   C10
CONECT      C10    3 S11  C9   H10
CONECT      C9     3 C7   C10  H9
CONECT      H3     1 O3
CONECT      H5     1 C5
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    4WL             16
HETNAM     4WL 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
FORMUL      4WL    C7 H5 N1 O2 S1

RESIDUE   4X4     46
CONECT      N1     3 C2   C6   HN1
CONECT      O1     2 C21  C24
CONECT      C2     3 N1   C3   C7
CONECT      N2     3 C3   C8   C10
CONECT      O2     1 C20
CONECT      C3     3 C2   N2   C4
CONECT      N3     2 C12  C14
CONECT      O3     2 C6   C28
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C18  C20  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   O3   C5
CONECT      C7     3 C2   C8   C17
CONECT      C8     3 N2   C7   C12
CONECT      C10    3 N2   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N3   C8   C11
CONECT      C14    3 N3   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C7   C18  H17 H17A
CONECT      C18    4 N4   C17  H18 H18A
CONECT      C20    3 O2   N4   C21
CONECT      C21    3 O1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 O1   C23  H24
CONECT      C28    4 O3   H28 H28A H28B
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HN1    1 N1
END   
HET    4X4             46
HETNAM     4X4 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11
HETNAM   2 4X4 -yl)ethyl]furan-2-carboxamide
FORMUL      4X4    C21 H18 N4 O3

RESIDUE   4XB     54
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C10  C11  HN
CONECT      O      2 C2   C3
CONECT      C1     3 C    C2   C13
CONECT      O1     2 C7   C8
CONECT      C2     3 O    C1   C14
CONECT      O2     1 C14
CONECT      C3     3 O    C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O1   C6   C13
CONECT      C8     4 O1   C9   C12  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N    C9   H10 H10A
CONECT      C11    4 N    C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C13    3 C1   C3   C7
CONECT      C14    3 C2   O2   OAR
CONECT      C15    4 OAQ  H15 H15A H15B
CONECT      C19    4 C20  OAR  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  OAQ
CONECT      C25    3 C20  C24  H25
CONECT      OAQ    2 C15  C24
CONECT      OAR    2 C14  C19
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    4XB             54
HETNAM     4XB 3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzof
HETNAM   2 4XB uran-2-carboxylate
FORMUL      4XB    C23 H25 N1 O5

RESIDUE   4XX     14
CONECT      CAA    4 CAG  H1   H2   H3
CONECT      CAG    3 CAA  OAE  CAH
CONECT      OAE    2 CAG  CAD
CONECT      CAD    4 OAE  CAF  H4   H5
CONECT      CAF    3 CAD  OAB  CAH
CONECT      OAB    1 CAF
CONECT      CAH    3 CAG  CAF  OAC
CONECT      OAC    2 CAH  H6
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 OAC
END   
HET    4XX             14
HETNAM     4XX 4-hydroxy-5-methylfuran-3(2H)-one
FORMUL      4XX    C5 H6 O3

RESIDUE   4YM     52
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  O03  H02 H02A
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C22
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C21
CONECT      N10    3 C09  N11 HN10
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  C21
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      C20    3 C13  C17  H20
CONECT      C21    3 C09  C12  C22
CONECT      C22    3 C06  C21  N23
CONECT      N23    3 C22  C24  C30
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  C30  H27
CONECT      C28    4 C27  N29  H28 H28A
CONECT      N29    3 C28 HN29 HN2A
CONECT      C30    4 N23  C27  H30 H30A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    4YM             52
HETNAM     4YM ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyano
HETNAM   2 4YM phenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
FORMUL      4YM    C21 H22 N6 O3

RESIDUE   501     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C42
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL41
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  H10
CONECT      C11    3 N10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N16
CONECT      N14    3 C13  N15  C19
CONECT      N15    2 C11  N14
CONECT      N16    2 C13  C17
CONECT      C17    3 N16  C18  C37
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  N21
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26 H291 H292 H293
CONECT      C37    4 C17 H371 H372 H373
CONECT     CL41    1 C5
CONECT      C42    4 C2  H421 H422 H423
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    501             45
HETNAM     501 N7-BUTYL-N2-(5-CHLORO-2-METHYLPHENYL)-5-METHYL[1,2,4]TR
HETNAM   2 501 IAZOLO[1,5-A]PYRIMIDINE-2,7-DIAMINE
FORMUL      501    C17 H21 Cl1 N6

RESIDUE   505     30
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   N3   C4   H2
CONECT      N3     3 C2  H3N1 H3N2
CONECT      C4     4 C2   O5  H4C1 H4C2
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   C7   C12
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    505             30
HETNAM     505 (2R)-1-(2,6-dimethylphenoxy)propan-2-amine
FORMUL      505    C11 H17 N1 O1

RESIDUE   506     45
CONECT      OAC    1 CBC
CONECT      CBC    3 OAC  NAS  NBD
CONECT      NAS    3 CBC  CBB  H1
CONECT      CBB    3 NAS  OAB  CAK
CONECT      OAB    1 CBB
CONECT      CAK    3 CBB  CAL  H2
CONECT      CAL    3 CAK  NBD  H3
CONECT      NBD    3 CBC  CAL  CAR
CONECT      CAR    4 NBD  CAQ  H4   H5
CONECT      CAQ    4 CAR  OAT  H6   H7
CONECT      OAT    2 CAQ  CBA
CONECT      CBA    3 OAT  CAO  CAZ
CONECT      CAO    3 CBA  CAV  H8
CONECT      CAV    3 CAO  FAD  CAI
CONECT      FAD    1 CAV
CONECT      CAI    3 CAV  CAJ  H9
CONECT      CAJ    3 CAI  CAZ  H10
CONECT      CAZ    3 CBA  CAJ  OAU
CONECT      OAU    2 CAZ  CAY
CONECT      CAY    3 OAU  CAP  CAN
CONECT      CAP    3 CAY  CAX  H11
CONECT      CAN    3 CAY  CAW  H12
CONECT      CAW    3 CAN  FAE  CAM
CONECT      FAE    1 CAW
CONECT      CAM    3 CAW  CAX  H13
CONECT      CAX    3 CAP  CAM  CAH
CONECT      CAH    3 CAX  CAG  H14
CONECT      CAG    3 CAH  CAF  H15
CONECT      CAF    2 CAG  NAA
CONECT      NAA    1 CAF
CONECT      H1     1 NAS
CONECT      H2     1 CAK
CONECT      H3     1 CAL
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAQ
CONECT      H7     1 CAQ
CONECT      H8     1 CAO
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAP
CONECT      H12    1 CAN
CONECT      H13    1 CAM
CONECT      H14    1 CAH
CONECT      H15    1 CAG
END   
HET    506             45
HETNAM     506 (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-y
HETNAM   2 506 l)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenit
HETNAM   3 506 rile
FORMUL      506    C21 H15 F2 N3 O4

RESIDUE   507     45
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAS  HAD
CONECT      CAE    3 CAC  CAT  HAE
CONECT      CAF    3 CAG  CAU  HAF
CONECT      CAG    3 CAF  CAW  HAG
CONECT      CAH    3 NAN  CAV  HAH
CONECT      CAI    3 CAS  CAT  HAI
CONECT      CAJ    4 CAL  OAQ  HAJ HAJA
CONECT      CAK    4 CAM  OAQ  HAK HAKA
CONECT      CAL    4 CAJ  CAX  HAL HALA
CONECT      CAM    4 CAK  CAX  HAM HAMA
CONECT      NAN    2 CAH  CAW
CONECT      NAO    2 CAU  NAY
CONECT      NAP    3 CAU  CAX HNAP
CONECT      OAQ    2 CAJ  CAK
CONECT      CAR    3 CAA  OAB  CAS
CONECT      CAS    3 CAD  CAI  CAR
CONECT      CAT    3 CAE  CAI  CAV
CONECT      CAU    3 CAF  NAO  NAP
CONECT      CAV    3 CAH  CAT  NAY
CONECT      CAW    3 CAG  NAN  NAY
CONECT      CAX    4 CAL  CAM  NAP  HAX
CONECT      NAY    3 NAO  CAV  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAX    1 CAX
END   
HET    507             45
HETNAM     507 1-{3-[6-(tetrahydro-2H-pyran-4-ylamino)imidazo[1,2-b]py
HETNAM   2 507 ridazin-3-yl]phenyl}ethanone
FORMUL      507    C19 H20 N4 O2

RESIDUE   508     68
CONECT      C      4 C1   C3   C17  C21
CONECT      C1     4 C    N    H1   H2
CONECT      N      3 C1   C2   H3
CONECT      C2     4 N    C3   H5   H6
CONECT      C3     4 C    C2   C4   H7
CONECT      C4     3 C3   O    N5
CONECT      O      1 C4
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 N5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C11  H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 N5   C9   C26  H15
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C11  C15  H20
CONECT      C17    4 C    C18  H21  H22
CONECT      C18    4 C17  C19  H23  H24
CONECT      C19    4 C18  C20  H25  H26
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C    C20  C25
CONECT      C22    3 C20  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  H29
CONECT      C25    3 C21  C24  H30
CONECT      C26    3 C10  C27  C31
CONECT      C27    3 C26  C28  H31
CONECT      C28    3 C27  C29  H32
CONECT      C29    3 C28  C30  H33
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C26  C30  H35
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C28
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C31
END   
HET    508             68
HETNAM     508 (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolid
HETNAM   2 508 in]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
FORMUL      508    C31 H34 N2 O1

RESIDUE   509     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  HO5
CONECT      BR1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
END   
HET    509             29
HETNAM     509 4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYL
HETNAM   2 509 IC ACID
FORMUL      509    C13 H9 Br1 O5 S1

RESIDUE   50A     24
CONECT      O1     2 C1   HO1
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 P    C5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    50A             24
HETSYN     50A Inhibitor CZ-50b based on arabinosyl-2-fluoro-2-deoxyni
HETSYN   2 50A cotinamide mononucleotide, bound form
HETNAM     50A 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
FORMUL      50A    C5 H10 F1 O7 P1

RESIDUE   50Q     25
CONECT      C10    3 C09  C11  H10
CONECT      C13    3 C15  C11  CL5
CONECT      C15    3 C13  C16  H15
CONECT      O05    2 C04  H05
CONECT      C04    3 O05  C03  C06
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  O01  C19
CONECT      O01    2 C02  H01
CONECT      C19    3 C02  C18  H19
CONECT      C09    3 C10  C16  H09
CONECT      C11    3 C10  C13  CL6
CONECT      C16    3 C15  C09  O17
CONECT      CL6    1 C11
CONECT      O17    2 C16  C18
CONECT      CL5    1 C13
CONECT      C18    3 C19  O17  C06
CONECT      C06    3 C04  C18  H06
CONECT      H10    1 C10
CONECT      H09    1 C09
CONECT      H15    1 C15
CONECT      H01    1 O01
CONECT      H03    1 C03
CONECT      H19    1 C19
CONECT      H05    1 O05
CONECT      H06    1 C06
END   
HET    50Q             25
HETNAM     50Q 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
FORMUL      50Q    C12 H8 Cl2 O3

RESIDUE   50T     45
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C2   C6
CONECT      O3B    2 VB   H3B
CONECT      O2'    2 C2'  H2'
CONECT      O2B    2 VB   H2B
CONECT      O3'    2 C3'  H3'
CONECT      C3'    4 O3'  C4'  C2'  HB
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HOA
CONECT      O3A    2 PA   VB
CONECT      O1B    2 VB   H1B
CONECT      O4B    2 VB   H4B
CONECT      C2'    4 O2'  C3'  C1'  HA
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H61N H62N
CONECT      N3     2 C2   C4
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      H2     1 C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H8     1 C8
CONECT      H3B    1 O3B
CONECT      H2'    1 O2'
CONECT      HA     1 C2'
CONECT      H3'    1 O3'
CONECT      HB     1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1B    1 O1B
CONECT      H4B    1 O4B
CONECT      H2B    1 O2B
CONECT      H1'    1 C1'
xxCONECT      HOA    1 O2A
END   
HET    50T             45
HETNAM     50T ADENOSINE-5'-PHOSPHOVANADATE
FORMUL      50T    C10 H17 N5 O11 P1 V1

RESIDUE   50U     60
CONECT      C44    4 C45  C49  C43  H44
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C44  C48  H49 H49A
CONECT      C43    4 C44  C5   H43 H43A
CONECT      C5     4 C43  C14  H5   H5A
CONECT      C14    3 C5   O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C1   C4
CONECT      C1     4 N1   C7   C2   H1
CONECT      C7     3 C1   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 C28  N46  N47
CONECT      N46    2 C21 HN46
CONECT      N47    3 C21 HN47 HN4A
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN46    1 N46
CONECT     HN47    1 N47
CONECT     HN4A    1 N47
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    50U             60
HETNAM     50U (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)
HETNAM   2 50U pyrrolidine-2-carboxamide
FORMUL      50U    C22 H32 N4 O2

RESIDUE   50X     67
CONECT      N1     3 C2   C5   C20
CONECT      C2     4 N1   C3   C35  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C6     3 C7   C11  N12
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N12    3 C6   C13  C30
CONECT      C13    3 N12  N14  C31
CONECT      N14    2 C7   C13
CONECT      C15    3 S16  C19  C27
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C30
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 N1   C21  O29
CONECT      C21    4 C20  C22  O26  H21
CONECT      C22    4 C21  C23  O28  H22
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C27 HN25
CONECT      O26    2 C21 HO26
CONECT      C27    4 C15  N25  H27 H27A
CONECT      O28    2 C22 HO28
CONECT      O29    1 C20
CONECT      C30    4 N12  C17  H30 H30A
CONECT      C31    4 C13  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      C35    3 C2   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38 CL41
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT     CL41    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    50X             67
HETNAM     50X (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-
HETNAM   2 50X dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimid
HETNAM   3 50X azol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
FORMUL      50X    C28 H26 Cl1 F3 N4 O4 S1

RESIDUE   50Z     30
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   N8   C11
CONECT      C8     3 N8   C9   H8
CONECT      N8     2 C6   C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    50Z             30
HETNAM     50Z [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri
HETNAM   2 50Z din-2-yl)methanone
FORMUL      50Z    C12 H12 N4 O1 S1

RESIDUE   511     38
CONECT      CL1    1 C17
CONECT      N01    3 C02  C09  C13
CONECT      C02    3 N01  C03  H1
CONECT      O01    2 C11  H2
CONECT      C03    3 C02  C08  C10
CONECT      O02    1 C11
CONECT      C04    3 C05  C08  H3
CONECT      O03    2 C05  C12
CONECT      C05    3 C04  O03  C06
CONECT      O04    1 C13
CONECT      C06    3 C05  C07  H4
CONECT      C07    3 C06  C09  H5
CONECT      C08    3 C03  C04  C09
CONECT      C09    3 N01  C07  C08
CONECT      C10    4 C03  C11  H6   H7
CONECT      C11    3 O01  O02  C10
CONECT      C12    4 O03  H8   H9   H10
CONECT      C13    3 N01  O04  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 CL1  C16  C18
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  H14
CONECT      H1     1 C02
CONECT      H2     1 O01
CONECT      H3     1 C04
CONECT      H4     1 C06
CONECT      H5     1 C07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C18
CONECT      H14    1 C19
END   
HET    511             38
HETSYN     511 2'-desmethyl-indomethacin
HETNAM     511 [1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic aci
HETNAM   2 511 d
FORMUL      511    C18 H14 Cl1 N1 O4

RESIDUE   512     19
CONECT      C1     3 C2   S3   H1
CONECT      C2     3 C1   C5  BR19
CONECT      S3     2 C1   C4
CONECT      C4     3 S3   C5   C6
CONECT      C5     3 C2   C4   O8
CONECT      C6     3 C4   O7   O14
CONECT      O7     1 C6
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    3 C9   O13  O15
CONECT      O13    1 C10
CONECT      O14    2 C6  HO14
CONECT      O15    2 C10 HO15
CONECT     BR19    1 C2
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO14    1 O14
CONECT     HO15    1 O15
END   
HET    512             19
HETNAM     512 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      512    C7 H5 Br1 O5 S1

RESIDUE   513     20
CONECT      C4     3 S3   C5   H4
CONECT      N7     3 C6  H71N H72N
CONECT      S3     2 C4   C2
CONECT      C2     3 S3   C1   C8
CONECT      C1     3 C2   C5   C11
CONECT      C5     3 C4   C1   C6
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C6     4 N7   C5  H61C H62C
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C1   C10  H11
CONECT      BR1    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
END   
HET    513             20
HETSYN     513 FRAGMENT CC33513
HETNAM     513 1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE
FORMUL      513    C9 H8 Br1 N1 S1

RESIDUE   514     31
CONECT      O1     1 C19
CONECT      C2     3 N4   N12  C15
CONECT      N3     2 N4   C14
CONECT      N4     2 C2   N3
CONECT      C5     3 C6   C7   C8
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C5   C10  H7
CONECT      C8     3 C5   O11  N12
CONECT      C9     3 C6   C13  H9
CONECT      C10    3 C7   C13  H10
CONECT      O11    1 C8
CONECT      N12    2 C2   C8
CONECT      C13    3 C9   C10  H13
CONECT      C14    3 N3   C15  C18
CONECT      C15    3 C2   C14  C16
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C19
CONECT      C18    4 C14  N17 H181 H182
CONECT      C19    3 O1   N17  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    514             31
HETNAM     514 (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C
HETNAM   2 514 ]PYRAZOL-5-IUM
FORMUL      514    C14 H11 N4 O2 1+

RESIDUE   515     90
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   N4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C19
CONECT      N4     3 C2   C8   C26
CONECT      C9     4 N1   C11  C7   H91
CONECT      N1     3 C9   C10  H1
CONECT      C10    3 N1   O4   C23
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  H2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 O1   C20 H141 H142
CONECT      C15    4 C13  C20 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C8     3 N4   O5   C24
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      O5     1 C8
CONECT      C24    3 C8   O6   O2
CONECT      O6     1 C24
CONECT      C25    3 C26  C30  C31
CONECT      C26    3 N4   C25  C27
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C25  C29 H301
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C31    3 C25  O9   O10
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    2 C38  H11
CONECT      O12    1 C38
CONECT      C16    3 C1   C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C6   C18 H191
CONECT      C20    4 C14  C15 H201 H202
CONECT      O2     2 C24  H21
CONECT      C41    3 C34  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C35  C43 H441
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H91    1 C9
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT      H10    1 O10
CONECT     H331    1 C33
CONECT     H361    1 C36
CONECT      H11    1 O11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O2
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
END   
HET    515             90
HETSYN     515 COMPOUND 23
HETNAM     515 3-({5-[(N-ACETYL-3-{4-[(CARBOXYCARBONYL)(2-CARBOXYPHENY
HETNAM   2 515 L)AMINO]-1-NAPHTHYL}-L-ALANYL)AMINO]PENTYL}OXY)-2-NAPHT
HETNAM   3 515 HOIC ACID
FORMUL      515    C40 H37 N3 O10

RESIDUE   516     72
CONECT      O16    1 C15
CONECT      C15    3 O16  C8   N17
CONECT      C8     4 C15  C9   N7   H8
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N17    3 C15  C18  C21
CONECT      C18    4 N17  C19  C22  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N17  C20  H21 H21A
CONECT      C22    3 C18  S23  N26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  C25  H24
CONECT      C25    3 C24  N26  C27
CONECT      N26    2 C22  C25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C33  C32
CONECT      C33    3 C31  C34  H33
CONECT      C32    3 C27  C31  C36
CONECT      C36    3 C32  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    516             72
HETNAM     516 N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-t
HETNAM   2 516 hiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-
HETNAM   3 516 alaninamide
FORMUL      516    C29 H36 N4 O2 S1

RESIDUE   517     35
CONECT      N22    3 C24  C21 HN22
CONECT      C24    3 N22  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 N22  C26  C19
CONECT      C19    4 C21  C20  C5   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C5     3 C19  C7   C3
CONECT      C7     3 C5   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     2 C3   C6
CONECT      C6     3 C7   N1   C11
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N12
CONECT      N12    3 C9   C14 HN12
CONECT      C14    3 N12  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14 H161 H162
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    517             35
HETNAM     517 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL
HETNAM   2 517 }UREA
FORMUL      517    C15 H14 N4 O2

RESIDUE   518     66
CONECT      C1     3 C2   C6   N20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    3 C15  N18  O19
CONECT      C17    4 C15  C22  C26  H17
CONECT      N18    3 C16  C21  H28
CONECT      O19    1 C16
CONECT      N20    3 C1   C27 HN20
CONECT      C21    4 N18  H21 H21A  H29
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      C27    3 N20  C28  O29
CONECT      C28    3 C27  O30  C31
CONECT      O29    1 C27
CONECT      O30    2 C28  C33
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 O30  C32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H28    1 N18
CONECT      H29    1 C21
END   
HET    518             66
HETNAM     518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]
HETNAM   2 518 carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
FORMUL      518    C29 H29 N3 O5

RESIDUE   51K     35
CONECT      F26    1 C23
CONECT      C23    4 F26  F24  F25  C17
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C17    3 C23  C16  C18
CONECT      C16    3 C17  C15  H1
CONECT      C18    3 C17  C13  H2
CONECT      C13    3 C18  C14  C10
CONECT      C14    3 C13  C15  H3
CONECT      C15    3 C16  C14  C19
CONECT      C19    4 C15  F22  F20  F21
CONECT      F22    1 C19
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      C10    3 C13  N9   N11
CONECT      N9     2 C10  N8
CONECT      N8     3 N9   C12  C7
CONECT      C12    3 N8   N11  H4
CONECT      N11    2 C10  C12
CONECT      C7     4 N8   C6   H5   H6
CONECT      C6     4 C7   C5   H7   H8
CONECT      C5     3 C6   N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   H9
CONECT      O1     2 C5   C2
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H3     1 C14
CONECT      H4     1 C12
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C2
END   
HET    51K             35
HETSYN     51K KPT-251
HETNAM     51K 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triaz
HETNAM   2 51K ol-1-yl}ethyl)-1,3,4-oxadiazole
FORMUL      51K    C14 H9 F6 N5 O1

RESIDUE   51P     38
CONECT      C'1    3 C'2  C'6  C11
CONECT      C'2    3 C'1  C'3  O13
CONECT      C'3    3 C'2  C'4  H'3
CONECT      C'4    3 C'3  C'5  H'4
CONECT      C'5    3 C'4  C'6  H'5
CONECT      C'6    3 C'1  C'5  H'6
CONECT      N1'    2 C2'  C8'
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    3 C'1  C10  C9'
CONECT      C13    4 O13  H13 H13A H13B
CONECT      O13    2 C'2  C13
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C8'
CONECT      C6'    3 C5'  C7'  C9'
CONECT      C7'    3 C6'  O8'  H7'
CONECT      C8'    3 N1'  C5'  O8'
CONECT      O8'    2 C7'  C8'
CONECT      C9'    3 C11  C6'  H9'
CONECT      H'3    1 C'3
CONECT      H'4    1 C'4
CONECT      H'5    1 C'5
CONECT      H'6    1 C'6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H7'    1 C7'
CONECT      H9'    1 C9'
END   
HET    51P             38
HETNAM     51P 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py
HETNAM   2 51P rimidine-2,4-diamine
FORMUL      51P    C16 H16 N4 O2

RESIDUE   51U     54
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C17  H1   H1A
CONECT      C17    3 C1   C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C23    3 C17  C22  H23
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C19  C22  H20
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    51U             54
HETNAM     51U D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
FORMUL      51U    C22 H27 N3 O2

RESIDUE   521     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S1
CONECT      N1     3 C9   C11  S2
CONECT      N2     3 C12  S2   HN2
CONECT      C9     3 N1   C8   C10
CONECT      C8     3 C7   C9   CL1
CONECT      C10    3 C9   S1   H10
CONECT      S1     2 C7   C10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    3 N2   C11  O1
CONECT      O1     1 C12
CONECT      S2     4 N1   N2   O2   O3
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      CL1    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    521             29
HETNAM     521 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-
HETNAM   2 521 ONE 1,1-DIOXIDE
FORMUL      521    C12 H9 Cl1 N2 O3 S2

RESIDUE   523     48
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    523             48
HETSYN     523 5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
HETNAM     523 2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHAT
HETNAM   2 523 E)
FORMUL      523    C10 H19 N3 O13 P3 1+

RESIDUE   524     62
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   N6   C43
CONECT      C1     3 C2   N6   N9
CONECT      C3     3 C2   C4   H3
CONECT      N6     3 C5   C1   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C1   C8
CONECT      C14    4 C15  C18  C46  H14
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    3 C15  N17  O20
CONECT      N17    3 C16  C31  C34
CONECT      C18    3 C14  O21  N22
CONECT      N19    3 C15 H191 H192
CONECT      O20    1 C16
CONECT      O21    1 C18
CONECT      N22    3 C18  C23  C27
CONECT      C23    4 N22 H231 H232 H233
CONECT      C27    4 N22 H271 H272 H273
CONECT      C31    4 N17  C32 H311 H312
CONECT      C32    4 C31  C33  F41  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 N17  C33 H341 H342
CONECT      F41    1 C32
CONECT      C43    4 C5   C44  C48  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C14  C45  C47  H46
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C43  C47 H481 H482
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H15    1 C15
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H46    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H43    1 C43
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    524             62
HETSYN     524 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[
HETSYN   2 524 (3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1
HETSYN   3 524 ,2,4]TRIAZOLO[1,5-A]PYRIDIN-1-IUM
HETNAM     524 (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DI
HETNAM   2 524 METHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5
HETNAM   3 524 -YLCYCLOHEXYL)BUTANAMIDE
FORMUL      524    C22 H31 F1 N6 O2

RESIDUE   527     62
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    1 C22
CONECT      O26    2 C22 HO26
CONECT      N29    3 C11  C30 HN29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  S46
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      S46    4 N33  O47  O48  C49
CONECT      O47    1 S46
CONECT      O48    1 S46
CONECT      C49    4 S46  C50 H491 H492
CONECT      C50    3 C49  C53  C57
CONECT      C53    3 C50  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C50  C56  H57
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO26    1 O26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    527             62
HETNAM     527 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4
HETNAM   2 527 -BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      527    C25 H25 Br1 N2 O7 S2

RESIDUE   528     66
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C36  H39
CONECT      C36    3 C37  C39  C35
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    528             66
HETNAM     528 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-ME
HETNAM   2 528 THYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHOR
HETNAM   3 528 YL}PROPANOIC ACID
FORMUL      528    C23 H33 N2 O6 P1 S1

RESIDUE   529     44
CONECT      N1     3 C2   C5   C21
CONECT      C2     4 N1   C3   H2   H21
CONECT      C3     4 C2   N4   H3   H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N1   N4   O24
CONECT      N6     2 N7   C10
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   C9   N14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N6   C9   C11
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      N14    2 C8   C15
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  C18  C25  H16
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C5
CONECT      C25    4 C16 H251 H252 H253
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    529             44
HETNAM     529 (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(
HETNAM   2 529 2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
FORMUL      529    C18 H19 N5 O2

RESIDUE   52A     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   NG2 HB21 HB22
CONECT      CG1    4 CB1  NG2  CD   HG1
CONECT      NG2    3 CB2  CG1 HNG2
CONECT      CD     3 CG1  OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG1
CONECT     HNG2    1 NG2
CONECT     HOE2    1 OE2
END   
HET    52A             22
HETSYN     52A 2R,4R-APDC
HETNAM     52A (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
FORMUL      52A    C6 H10 N2 O4

RESIDUE   52B     24
CONECT      C1     3 C3   C4   H1
CONECT      F1     1 C14
CONECT      CL1    1 C4
CONECT      C2     3 CL2  C5   C6
CONECT      F2     1 C14
CONECT      CL2    1 C2
CONECT      C3     3 C1   C6   C7
CONECT      F3     1 C14
CONECT      C4     3 C1   CL1  C5
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C2   C3   O11
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   O11  C14  H9
CONECT      C10    3 C8   O12  O13
CONECT      O11    2 C6   C9
CONECT      O12    2 C10  H51
CONECT      O13    1 C10
CONECT      C14    4 F1   F2   F3   C9
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H51    1 O12
END   
HET    52B             24
HETNAM     52B (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-car
HETNAM   2 52B boxylic acid
FORMUL      52B    C11 H5 Cl2 F3 O3

RESIDUE   52C     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   N8   N11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   N10
CONECT      N10    2 N9   N11
CONECT      N11    3 C7   N10  H11
CONECT      CL1    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H11    1 N11
END   
HET    52C             17
HETNAM     52C 5-(2-CHLOROPHENYL)-1H-TETRAZOLE
FORMUL      52C    C7 H5 Cl1 N4

RESIDUE   52D     42
CONECT      O8     1 C7
CONECT      C7     3 O8   C9   C6
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O15
CONECT      C2     3 C1   C3   H2
CONECT      O15    2 C3   C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 C16  N23  H17 H17A
CONECT      N23    3 C17  C19  C22
CONECT      C19    4 N23  C20  H19 H19A
CONECT      C22    4 N23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    52D             42
HETNAM     52D pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanon
HETNAM   2 52D e
FORMUL      52D    C18 H20 N2 O2

RESIDUE   52H     55
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CBB    4 CAA  CAB  CAC  CAX
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      CAC    4 CBB  HAC HACA HACB
CONECT      CAX    4 CBB  OAH  CAT  HAX
CONECT      OAH    2 CAX HOAH
CONECT      CAT    3 CAX  OAE  NAQ
CONECT      OAE    1 CAT
CONECT      NAQ    3 CAT  SBE HNAQ
CONECT      SBE    4 NAQ  OAF  OAG  O5'
CONECT      OAF    1 SBE
CONECT      OAG    1 SBE
CONECT      O5'    2 SBE  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAX    1 CAX
CONECT     HOAH    1 OAH
CONECT     HNAQ    1 NAQ
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    52H             55
HETSYN     52H 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine
HETNAM     52H 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}ad
HETNAM   2 52H enosine
FORMUL      52H    C16 H24 N6 O8 S1

RESIDUE   52I     69
CONECT      C10    3 C07  O11  C13
CONECT      C12    4 O11  H1   H2   H3
CONECT      N01    3 C02  H4   H5
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H6   H7
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H8
CONECT      C07    3 C10  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H9   H10  H11
CONECT      O11    2 C10  C12
CONECT      C13    3 C10  C31  C14
CONECT      C31    3 C05  C13  H12
CONECT      C32    3 C03  N33  H13
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H14  H15
CONECT      N36    2 C02  C34
CONECT      C14    3 C13  C15  H16
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C28  C24  H23
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C21  H24
CONECT      C21    4 C20  C22  H25  H26
CONECT      C15    3 C14  C16  H27
CONECT      C22    4 C21  C23  C37  H28
CONECT      C23    4 C22  H29  H30  H31
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 N01
CONECT      H5     1 N01
CONECT      H6     1 C04
CONECT      H7     1 C04
CONECT      H8     1 C06
CONECT      H9     1 C09
CONECT      H10    1 C09
CONECT      H11    1 C09
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 N35
CONECT      H15    1 N35
CONECT      H16    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C29
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C15
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    52I             69
HETSYN     52I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 52I thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en
HETSYN   3 52I -1-one
HETNAM     52I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 52I hoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-
HETNAM   3 52I yl]prop-2-en-1-one
FORMUL      52I    C28 H32 N6 O3

RESIDUE   52J     69
CONECT      N01    3 C02  H1   H2
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H3   H4
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H5
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H6   H7   H8
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H9   H10  H11
CONECT      C13    3 C10  C31  C14
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H12
CONECT      C32    3 C03  N33  H13
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H14  H15
CONECT      N36    2 C02  C34
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 O30  C15  N17
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H21
CONECT      C21    4 C20  C22  H22  H23
CONECT      C22    4 C21  C23  C37  H24
CONECT      C23    4 C22  H25  H26  H27
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H28
CONECT      C27    3 C26  C28  H29
CONECT      C28    3 C27  C29  H30
CONECT      C29    3 C24  C28  H31
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 N01
CONECT      H2     1 N01
CONECT      H3     1 C04
CONECT      H4     1 C04
CONECT      H5     1 C06
CONECT      H6     1 C09
CONECT      H7     1 C09
CONECT      H8     1 C09
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C31
CONECT      H13    1 C32
CONECT      H14    1 N35
CONECT      H15    1 N35
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H19    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    52J             69
HETSYN     52J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 52J thoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en
HETSYN   3 52J -1-one
HETNAM     52J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 52J hoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-
HETNAM   3 52J yl]prop-2-en-1-one
FORMUL      52J    C28 H32 N6 O3

RESIDUE   52P     37
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C28
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C26
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   N25
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N24
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12 CL14  C15
CONECT     CL14    1 C13
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17 CL19
CONECT     CL19    1 C18
CONECT      C20    3 C11  O21  N22
CONECT      O21    1 C20
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    3 C10  C23  N25
CONECT      N25    2 C7   N24
CONECT      C26    3 C5   F27  C28
CONECT      F27    1 C26
CONECT      C28    3 C2   C26  H28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H28    1 C28
END   
HET    52P             37
HETNAM     52P 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]
HETNAM   2 52P -6H-pyrimido[1,6-b]pyridazin-6-one
FORMUL      52P    C19 H9 Cl2 F2 N3 O1 S1

RESIDUE   52V     55
CONECT      C1     3 C6   N2   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N4   N7   N2
CONECT      C6     3 C1   C10  C5
CONECT      C12    4 C13  C14  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C25  C19
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C20    3 C26  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C18  C20  C24
CONECT      C19    3 C14  C18  H19
CONECT      O17    2 C2   C16
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C1   C3
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    52V             55
HETNAM     52V 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 52V yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      52V    C24 H26 N4 O1

RESIDUE   52X     37
CONECT      C1     3 N1   C2   C6
CONECT      I1     1 C8
CONECT      N1     3 C1   C8   HN1
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  C14  HN2
CONECT      O2     2 C18  C33
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C18  HN3
CONECT      O3     1 C18
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 I1   N1   C7
CONECT      C11    4 C7   C12  H11 H11A
CONECT      C12    4 N2   C11  H12 H12A
CONECT      C14    3 O1   N2   C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C18    3 O2   N3   O3
CONECT      C33    4 O2   H33 H33A H33B
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      HN1    1 N1
END   
HET    52X             37
HETNAM     52X methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}c
HETNAM   2 52X arbamate
FORMUL      52X    C14 H16 I1 N3 O3

RESIDUE   530     40
CONECT      F25    1 C21
CONECT      C21    3 F25  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C12  H19
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  F24  C12
CONECT      F24    1 C23
CONECT      C12    3 C19  C23  O11
CONECT      O11    2 C12  C3
CONECT      C3     3 O11  N2   N4
CONECT      N2     2 C3   C1
CONECT      N4     2 C3   C6
CONECT      C6     3 N4   N7   C5
CONECT      N7     3 C6   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 N8   C5   N10
CONECT      C5     3 C6   C9   C1
CONECT      C1     3 N2   C5   H1
CONECT      N10    3 C9   C13 HN10
CONECT      C13    4 N10  C18  C14  H13
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C17    4 C18  O16  H17 H17A
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14  H15 H15A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    530             40
HETNAM     530 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H
HETNAM   2 530 -pyrazolo[3,4-d]pyrimidin-3-amine
FORMUL      530    C16 H15 F2 N5 O2

RESIDUE   532     41
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      S1     2 C18  C19
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C16
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      N4     2 C14  C15
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N4   C11  H15
CONECT      C16    3 C3   C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S1   C17  H18
CONECT      C19    3 S1   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    532             41
HETSYN     532 WAY-253284
HETNAM     532 (5S)-2-amino-3-methyl-5-[3-(pyridin-3-yl)phenyl]-5-(thi
HETNAM   2 532 ophen-3-yl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      532    C19 H16 N4 O1 S1

RESIDUE   533     46
CONECT      F23    1 C19
CONECT      C19    3 F23  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  F22  C16
CONECT      F22    1 C21
CONECT      C16    3 C17  C21  O15
CONECT      O15    2 C16  C12
CONECT      C12    3 O15  C11  C13
CONECT      C11    3 C12  O14  N10
CONECT      O14    1 C11
CONECT      N10    3 C11  C24  C9
CONECT      C24    4 N10  H24 H24A H24B
CONECT      C9     3 N10  N5   C8
CONECT      N5     2 C9   C4
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C6
CONECT      C6     3 C8   N7   H6
CONECT      N7     2 C6   C4
CONECT      C4     3 N5   N7   N1
CONECT      N1     3 C4   C2   HN1
CONECT      C2     4 N1   C26  C3   H2
CONECT      C26    4 C2   H26 H26A H26B
CONECT      C3     4 C2   N25  H3   H3A
CONECT      N25    3 C3   N30  N27
CONECT      N30    2 N25  C29
CONECT      C29    3 N30  N28  H29
CONECT      N28    2 C29  N27
CONECT      N27    2 N25  N28
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H29    1 C29
END   
HET    533             46
HETNAM     533 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2
HETNAM   2 533 H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H
HETNAM   3 533 )-one
FORMUL      533    C18 H16 F2 N8 O2

RESIDUE   534     66
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    4 C26  C27  C12  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C12    3 C25  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C5   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C5   H10
CONECT      C5     3 C14  C10  C3
CONECT      C3     3 C5   N1   C4
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   H2
CONECT      C1     3 C2   N2   H1
CONECT      N2     2 C1   C4
CONECT      C4     3 C3   N2   N3
CONECT      N3     3 C4   C9   C6
CONECT      C9     4 N3   C8  H91C H92C
CONECT      C8     4 C9   N4  H81C H82C
CONECT      C6     4 N3   C7  H61C H62C
CONECT      C7     4 C6   N4  H71C H72C
CONECT      N4     3 C8   C7   S1
CONECT      S1     4 N4   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  C21
CONECT      C21    3 C19  C22  C24
CONECT      C22    3 C21  N5   H22
CONECT      N5     2 C22  C23
CONECT      C23    3 N5   N7   N6
CONECT      N7     3 C23 H71N H72N
CONECT      N6     2 C23  C24
CONECT      C24    3 C21  N6   H24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H71N    1 N7
CONECT     H72N    1 N7
END   
HET    534             66
HETNAM     534 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piper
HETNAM   2 534 azin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
FORMUL      534    C27 H29 N7 O2 S1

RESIDUE   535     24
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N3   S8
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N3   C7   C9
CONECT      C7     3 C6   S8   C10
CONECT      S8     2 C2   C7
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    3 C7   O11  O14
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O14    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    535             24
HETSYN     535 ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
HETNAM     535 ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2
HETNAM   2 535 -carboxylate
FORMUL      535    C9 H10 N2 O2 S1

RESIDUE   537     25
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C11    3 C12  C16  C21
CONECT      C12    3 C11  C13  N24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C20
CONECT      C20    3 C4   C16  O22
CONECT      C21    3 C3   C11  N23
CONECT      O22    1 C20
CONECT      N23    2 C21  N24
CONECT      N24    3 C12  N23  H24
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H24    1 N24
END   
HET    537             25
HETNAM     537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
FORMUL      537    C14 H8 N2 O1

RESIDUE   538     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   C34  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C33
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  C32
CONECT      N11    3 C10  C12  C28
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      C28    3 N11  C29  C30
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    3 C28  C31  C32
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    3 C10  C30  C33
CONECT      C33    3 C7   C32  H33
CONECT      C34    3 C3   C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    538             71
HETNAM     538 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H
HETNAM   2 538 -indol-1-yl)methyl]biphenyl-2-carboxylic acid
FORMUL      538    C34 H32 N2 O3

RESIDUE   53A     48
CONECT      N1     3 N3   C6   C1
CONECT      N3     3 N1   N4   HN3
CONECT      C4     3 C5   S1   N2
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   C12
CONECT      O2     1 C9
CONECT      N4     3 N3   C3   HN4
CONECT      O3     1 C10
CONECT      C10    3 O3   C13  C7
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C7     4 C10  C9   S1   H7
CONECT      C9     3 O2   C7   O5
CONECT      O5     2 C9   C15
CONECT      C15    4 O5   C19  H15 H15A
CONECT      C19    4 C15  H19 H19A H19B
CONECT      S1     2 C4   C7
CONECT      N2     2 C4   C1
CONECT      C11    3 C5   C16  H11
CONECT      C16    3 C11  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C6   C17  H12
CONECT      C3     3 N4   C1   C8
CONECT      C1     3 N1   N2   C3
CONECT      C8     3 C3   O1   O4
CONECT      O1     1 C8
CONECT      O4     2 C8   C14
CONECT      C14    4 O4   C18  H14 H14A
CONECT      C18    4 C14  H18 H18A H18B
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    53A             48
HETNAM     53A ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}
HETNAM   2 53A -1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxy
HETNAM   3 53A late
FORMUL      53A    C18 H20 N4 O5 S1

RESIDUE   53H     56
CONECT      C1     3 C3   N2   O1
CONECT      C2     3 N1   N3   H2
CONECT      C3     4 C1   C7   N4   H3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C7     4 C3   C9   C10  C11
CONECT      N1     2 C2   C6
CONECT      N2     3 C1   S1   HN2
CONECT      O1     1 C1
CONECT      C8     3 N9   N7   H8
CONECT      O2     2 C22  HO2
CONECT      N3     2 C2   C4
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C7   H11 H11A H11B
CONECT      N4     3 C3   HN4 HN4A
CONECT      S1     4 N2   O1A  O2A  O5
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      O5     2 S1   C25
CONECT      C25    4 O5   C24  H25 H25A
CONECT      C24    4 C25  C23  O4   H24
CONECT      C23    4 C24  O3   C22  H23
CONECT      O3     2 C23  HO3
CONECT      C22    4 O2   C23  C21  H22
CONECT      C21    4 C22  O4   N9   H21
CONECT      O4     2 C24  C21
CONECT      N9     3 C4   C8   C21
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      HO3    1 O3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    53H             56
HETSYN     53H 5'-O-(3,3-Dimethyl-2-aminobutyrylsulfamoyl) adenosine
HETNAM     53H 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine
FORMUL      53H    C16 H25 N7 O7 S1

RESIDUE   53I     67
CONECT      O30    1 C16
CONECT      C16    3 O30  N17  C15
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H1
CONECT      C25    3 C19  C26  C24
CONECT      C26    3 C25  C27  H2
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  C29  H4
CONECT      C29    3 C28  C24  H5
CONECT      C24    3 C25  C29  C20
CONECT      C20    4 N17  C24  C21  H6
CONECT      C21    3 C20  C22  H7
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H8   H9   H10
CONECT      C37    4 C22  H11  H12  H13
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C14  C10  C31
CONECT      C10    3 C13  O11  C07
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H16  H17  H18
CONECT      C07    3 C10  O08  C06
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H19  H20  H21
CONECT      C06    3 C07  C05  H22
CONECT      C05    3 C06  C04  C31
CONECT      C04    4 C05  C03  H23  H24
CONECT      C03    3 C04  C32  C02
CONECT      C32    3 C03  N33  H25
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H26  H27
CONECT      N36    2 C34  C02
CONECT      C02    3 C03  N36  N01
CONECT      N01    3 C02  H28  H29
CONECT      C31    3 C13  C05  H30
CONECT      H1     1 C19
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C28
CONECT      H5     1 C29
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C37
CONECT      H12    1 C37
CONECT      H13    1 C37
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 C06
CONECT      H23    1 C04
CONECT      H24    1 C04
CONECT      H25    1 C32
CONECT      H26    1 N35
CONECT      H27    1 N35
CONECT      H28    1 N01
CONECT      H29    1 N01
CONECT      H30    1 C31
END   
HET    53I             67
HETSYN     53I (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 53I thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(
HETSYN   3 53I 1H)-yl)prop-2-en-1-one
HETNAM     53I (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 53I hoxyphenyl}-1-[(1R)-1-(2-methylprop-1-en-1-yl)phthalazi
HETNAM   3 53I n-2(1H)-yl]prop-2-en-1-one
FORMUL      53I    C28 H30 N6 O3

RESIDUE   53J     67
CONECT      C10    3 C13  C07  O11
CONECT      C12    4 O11  H1   H2   H3
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H4
CONECT      C15    3 C14  C16  H5
CONECT      C16    3 C15  N17  O30
CONECT      C19    3 N18  C25  H6
CONECT      N01    3 C02  H8   H9
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H10  H11
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H12
CONECT      C07    3 C10  C06  O08
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H13  H14  H15
CONECT      O11    2 C10  C12
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 C19  N17
CONECT      C20    4 N17  C21  C24  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  C37
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H24
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C24  C28  H27
CONECT      O30    1 C16
CONECT      C31    3 C13  C05  H28
CONECT      C32    3 C03  N33  H29
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34  H30  H31
CONECT      N36    2 C02  C34
CONECT      C37    4 C22  H32  H33  H34
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C14
CONECT      H5     1 C15
CONECT      H6     1 C19
CONECT      H8     1 N01
CONECT      H9     1 N01
CONECT      H10    1 C04
CONECT      H11    1 C04
CONECT      H12    1 C06
CONECT      H13    1 C09
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 N35
CONECT      H31    1 N35
CONECT      H32    1 C37
CONECT      H33    1 C37
CONECT      H34    1 C37
END   
HET    53J             67
HETSYN     53J (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dime
HETSYN   2 53J thoxyphenyl)-1-(1-(2-methylprop-1-en-1-yl)phthalazin-2(
HETSYN   3 53J 1H)-yl)prop-2-en-1-one
HETNAM     53J (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimet
HETNAM   2 53J hoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazi
HETNAM   3 53J n-2(1H)-yl]prop-2-en-1-one
FORMUL      53J    C28 H30 N6 O3

RESIDUE   53N     30
CONECT      C5     3 C6   C1   H5
CONECT      C6     3 C5   C7   C17
CONECT      C7     3 C6   S8   C16
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C15    3 C9   C16  H15
CONECT      C17    3 C6   C18  H17
CONECT      C1     3 C5   N2   C19
CONECT      N2     3 C1   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      S8     2 C7   C9
CONECT      C9     3 C10  C15  S8
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C16    3 C7   C15  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C1   C18  H19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H13    1 O13
END   
HET    53N             30
HETNAM     53N 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
FORMUL      53N    C13 H11 N1 O4 S1

RESIDUE   53R     49
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C16  C2
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C12
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C11    2 C12  C10
CONECT      C10    2 C11  C6
CONECT      C6     3 C10  C5   C1
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   N2
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C3   C1
CONECT      C1     3 C6   N2   N9
CONECT      N9     3 C1   HN9 HN9A
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53R             49
HETNAM     53R 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-meth
HETNAM   2 53R ylpyrimidine-2,4-diamine
FORMUL      53R    C22 H22 N4 O1

RESIDUE   53S     52
CONECT      C6     3 C5   C10  C1
CONECT      C5     3 C6   C8   N4
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C26  C23
CONECT      C26    4 C22  H26 H26A H26B
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C2   C16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C12
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   N2
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C3   C1
CONECT      C1     3 C6   N2   N9
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53S             52
HETNAM     53S 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-
HETNAM   2 53S yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53S    C23 H24 N4 O1

RESIDUE   53T     55
CONECT      N2     2 C1   C3
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C10    2 C11  C6
CONECT      C11    2 C10  C12
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C1     3 N2   C6   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N2   N4   N7
CONECT      C5     3 C8   C6   N4
CONECT      C6     3 C10  C1   C5
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C21    3 C26  C20  C22
CONECT      C20    3 C21  C25  H20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C27  C24
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C18
CONECT      C18    3 C25  C19  C17
CONECT      C19    3 C18  C14  H19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O17  C15
CONECT      O17    2 C2   C16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C12  C19  C15
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N9     3 C1   HN9 HN9A
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53T             55
HETNAM     53T 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 53T yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53T    C24 H26 N4 O1

RESIDUE   53U     51
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      C1     4 C2   C16  H1   H1A
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C16  C20  H21
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N2     3 C3   C7   C4
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     3 C7   O2   N3
CONECT      O2     1 C8
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 N2   C5   H4   H4A
CONECT      N3     3 C8   C9   HN3
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    53U             51
HETSYN     53U (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethy
HETSYN   2 53U l)pyrrolidine-2-carboxamide
HETNAM     53U D-phenylalanyl-N-benzyl-L-prolinamide
FORMUL      53U    C21 H25 N3 O2

RESIDUE   53V     55
CONECT      C1     3 C6   N2   N9
CONECT      C2     4 O17  H2   H2A  H2B
CONECT      C3     3 N4   N7   N2
CONECT      C6     3 C1   C10  C5
CONECT      C12    4 C13  C14  C11  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C25  C19
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C20    3 C26  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C25    3 C18  C20  C24
CONECT      C19    3 C14  C18  H19
CONECT      O17    2 C2   C16
CONECT      C11    2 C12  C10
CONECT      C10    2 C6   C11
CONECT      C5     3 C6   C8   N4
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N4     2 C3   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      N2     2 C1   C3
CONECT      N9     3 C1   HN9 HN9A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    53V             55
HETNAM     53V 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-
HETNAM   2 53V yn-1-yl]-6-methylpyrimidine-2,4-diamine
FORMUL      53V    C24 H26 N4 O1

RESIDUE   540     42
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C12
CONECT      N1     2 C3   C4
CONECT      O1     2 C14  C18
CONECT      C2     3 C1   C3   C6
CONECT      N2     2 C7   C8
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C5   H4
CONECT      N4     2 C15  C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C19
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O1   C13  C15
CONECT      C15    3 N4   C10  C14
CONECT      C16    3 N4   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 O1   H18 H18A H18B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    540             42
HETNAM     540 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl
HETNAM   2 540 )imidazo[1,5-a]quinoxaline
FORMUL      540    C19 H17 F1 N4 O1

RESIDUE   541     59
CONECT      C20    3 C1   C22  H20
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C21  H3
CONECT      C21    3 C3   C22  C7
CONECT      C22    3 C20  C21  N1
CONECT      N1     2 C22  C5
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C21  C6   C8
CONECT      C8     4 C7   O2   H81  H82
CONECT      C9     3 O2   C10  C14
CONECT      O2     2 C8   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C16  C19 H151 H152
CONECT      C16    4 C12  C15  C17  C18
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O3   N3
CONECT      O3     1 C18
CONECT      C19    4 C15  N3  H191 H192
CONECT      C23    4 C24  C25  N3   H23
CONECT      C24    3 C23  N2   O4
CONECT      N2     3 C24  O1   HN2
CONECT      O1     2 N2   HO1
CONECT      O4     1 C24
CONECT      C25    4 C23 H251 H252 H253
CONECT      N3     3 C18  C19  C23
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    541             59
HETNAM     541 (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN
HETNAM   2 541 -4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
FORMUL      541    C25 H27 N3 O4

RESIDUE   542     64
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   H36 H36A H36B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    542             64
HETNAM     542 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminop
HETNAM   2 542 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 542 ,3-dihydroxy-benzamide
FORMUL      542    C26 H25 F1 N6 O6

RESIDUE   543     28
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      3 CA   C1   HO
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    543             28
HETNAM     543 CALCIUM ION, 6 WATERS PLUS ETHANOL COORDINATED
FORMUL      543    C2 H18 Ca1 O7 2+

RESIDUE   544     68
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1G H1F1
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J H1I1
CONECT      C1J    3 C1I  C1K H1J1
CONECT      C1K    3 C1J  C1L H1K1
CONECT      C1L    3 C1K  C1M H1L1
CONECT      C1M    3 C1H  C1L H1M1
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M H3N1
CONECT      C3M    3 C3N  C3L H3M1
CONECT      C3L    3 C3M  C3K H3L1
CONECT      C3K    3 C3L  C3J H3K1
CONECT      C3J    3 C3I  C3K H3J1
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C   HO11
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT     H1F1    1 C1F
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H1I1    1 C1I
CONECT     H1J1    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1L1    1 C1L
CONECT     H1M1    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT     H3N1    1 C3N
CONECT     H3M1    1 C3M
CONECT     H3L1    1 C3L
CONECT     H3K1    1 C3K
CONECT     H3J1    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HO11    1 O1
END   
HET    544             68
HETSYN     544 GW409544
HETNAM     544 2-(1-METHYL-3-OXO-3-PHENYL-PROPYLAMINO)-3-{4-[2-(5-METH
HETNAM   2 544 YL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      544    C31 H30 N2 O5

RESIDUE   545     66
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    545             66
HETSYN     545 SB-243545
HETNAM     545 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 545 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 545 ID BUTYL ESTER
FORMUL      545    C21 H33 N3 O9

RESIDUE   546     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C4   C5
CONECT      O1     2 C14  C15
CONECT      C2     3 C1   C3   C6
CONECT      N2     2 C7   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C3   H4
CONECT      N4     2 C10  C14
CONECT      C5     3 N1   C6   H5
CONECT      N5     2 C11  C16
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C18
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   N4   C11
CONECT      C11    3 N5   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O1   N4   C13
CONECT      C15    4 O1   H15 H15A H15B
CONECT      C16    3 N5   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C8   H18 H18A H18B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    546             41
HETNAM     546 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[
HETNAM   2 546 1,5-a]pyrido[3,2-e]pyrazine
FORMUL      546    C18 H17 N5 O1

RESIDUE   547     56
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   N34
CONECT      C6     3 C1   C5   H6
CONECT      O9     2 C3   C10
CONECT      C10    3 O9   C11  C23
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C23    3 C10  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N34    3 C5   C35 HN34
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  N39 H361 H362
CONECT      N39    3 C36  C42  C46
CONECT      C42    4 N39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45 HN44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 N39  C45 H461 H462
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN34    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HN44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    547             56
HETSYN     547 FURANOPYRIDINE 8
HETNAM     547 2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDI
HETNAM   2 547 N-4-AMINE
FORMUL      547    C25 H26 N4 O1

RESIDUE   548     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C18
CONECT      N1     2 C3   C4
CONECT      CL1    1 C14
CONECT      C2     3 C1   C3   C6
CONECT      F2     1 C18
CONECT      N2     2 C7   C8
CONECT      C3     3 N1   C2   H3
CONECT      F3     1 C18
CONECT      N3     3 C7   C9   C10
CONECT      C4     3 N1   C5   H4
CONECT      N4     2 C15  C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 N2   N3   C6
CONECT      C8     3 N2   C9   C19
CONECT      C9     3 N3   C8   C16
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 CL1  C13  C15
CONECT      C15    3 N4   C10  C14
CONECT      C16    3 N4   C9   C17
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 F1   F2   F3   C12
CONECT      C19    4 C8   H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    548             41
HETNAM     548 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifl
HETNAM   2 548 uoromethyl)imidazo[1,5-a]quinoxaline
FORMUL      548    C19 H14 Cl1 F3 N4

RESIDUE   54D     15
CONECT      O8     1 C6
CONECT      C6     3 O8   O7   C2
CONECT      O7     2 C6   C9
CONECT      C9     4 O7   H9   H9A  H9B
CONECT      C2     3 C6   S3   C1
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   H4
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C2   C5   H1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    54D             15
HETNAM     54D methyl thiophene-2-carboxylate
FORMUL      54D    C6 H6 O2 S1

RESIDUE   54F     24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   OAK
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N8     3 C9   HN8 HN8A
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  OAK
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      OAK    2 C2   C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    54F             24
HETNAM     54F 3-(pyridin-2-yloxy)aniline
FORMUL      54F    C11 H10 N2 O1

RESIDUE   54H     53
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    NAP
CONECT      O      1 C
CONECT      NAP    3 C    SBD HNAP
CONECT      SBD    4 NAP  OAF  OAG  O5'
CONECT      OAF    1 SBD
CONECT      OAG    1 SBD
CONECT      O5'    2 SBD  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HNAP    1 NAP
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    54H             53
HETSYN     54H 5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
HETNAM     54H 5'-O-(D-valylsulfamoyl)adenosine
FORMUL      54H    C15 H23 N7 O7 S1

RESIDUE   54M     46
CONECT      C15    4 O14 H151 H152 H153
CONECT      O14    2 C15  C2
CONECT      C2     3 O14  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   C19  N16  C8
CONECT      C19    4 C7   C14 H191 H192
CONECT      C17    3 N16  N20  C14
CONECT      N16    2 C7   C17
CONECT      N20    3 C17 H201 H202
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C21
CONECT      C21    3 C12  C26  C22
CONECT      C14    4 C19  C17 H141 H142
CONECT      C26    3 C21  N21  H26
CONECT      N21    2 C26  C24
CONECT      C24    3 N21  N23  H24
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  H22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    54M             46
HETNAM     54M (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4
HETNAM   2 54M -dihydropyrrol-2-amine
FORMUL      54M    C21 H20 N4 O1

RESIDUE   550     55
CONECT      O1     1 C6
CONECT      O2     2 N1   HO2
CONECT      O3     2 C4   C7
CONECT      O4     1 C4
CONECT      O5     2 C11  C14
CONECT      C1     4 C2   C3   C6   H1
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C4     3 O3   O4   C2
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C6     3 O1   C1   N1
CONECT      N1     3 O2   C6   HN1
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O5   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O5   C15  H14 H14A
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N2   C24
CONECT      N2     2 C17  C19
CONECT      C18    3 C15  C19  C23
CONECT      C19    3 N2   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C17  H24 H24A H24B
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    550             55
HETNAM     550 methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquin
HETNAM   2 550 olin-4-yl)methoxy]benzyl}cyclopropanecarboxylate
FORMUL      550    C24 H24 N2 O5

RESIDUE   552     44
CONECT     CL11    1 C10
CONECT      C10    3CL11  N09  C12
CONECT      N09    2 C10  C08
CONECT      C12    3 C10  N23  C13
CONECT      N23    3 C12  C15  C24
CONECT      C15    4 N23  C16  C14  H15
CONECT      C16    3 C15  N18  O17
CONECT      N18    3 C16  C22  C19
CONECT      C22    4 N18  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 N18  C20  H19 H19A
CONECT      O17    1 C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C24    3 N23  O25  C08
CONECT      O25    1 C24
CONECT      C08    3 N09  C24  O07
CONECT      O07    2 C08  C06
CONECT      C06    4 O07  C05  H06 H06A
CONECT      C05    3 C06  C04  C26
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C26    3 C05  C27  H26
CONECT      C27    3 C26  C02  H27
CONECT      C02    3 C03  C27  F01
CONECT      F01    1 C02
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    552             44
HETNAM     552 (6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-y
HETNAM   2 552 lcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one
FORMUL      552    C19 H17 Cl1 F1 N3 O3

RESIDUE   553     34
CONECT      O19    1 C15
CONECT      C15    3 O19  N14  C10
CONECT      N14    3 C15  C13 HN14
CONECT      C13    4 N14  C12  H13 H13A
CONECT      C12    4 C13  C16  C11  H12
CONECT      C16    4 C12  C17  H16 H16A
CONECT      C17    4 C16  F18  H17 H17A
CONECT      F18    1 C17
CONECT      C11    3 C12  N8   C10
CONECT      N8     3 C11  C7   HN8
CONECT      C10    3 C15  C11  C9
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 N8   C9   C5
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   N2   H1
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   N20
CONECT      N2     2 C1   C3
CONECT      N20    3 C3  HN20 HN2A
CONECT     HN14    1 N14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      HN8    1 N8
END   
HET    553             34
HETNAM     553 (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,
HETNAM   2 553 7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
FORMUL      553    C13 H14 F1 N5 O1

RESIDUE   555     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 C14  HO1
CONECT      C17    3 C7   N1   H17
CONECT      N1     2 C17  O2
CONECT      O2     2 N1   HO2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
CONECT      H17    1 C17
CONECT      HO2    1 O2
END   
HET    555             33
HETNAM     555 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME
FORMUL      555    C17 H13 N1 O2

RESIDUE   557     49
CONECT      C1     3 C5   C12  H1
CONECT      C2     3 C3   C12  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   C7   C9   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   S11 HN10
CONECT      S11    4 N10  O24  C25  O28
CONECT      C12    3 C1   C2   N13
CONECT      N13    3 C12  N14  C17
CONECT      N14    2 N13  C15
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 N13  C16  H17
CONECT      C18    4 C15  F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      O22    2 C23 HO22
CONECT      C23    4 C16  O22  H23 H23A
CONECT      O24    1 S11
CONECT      C25    4 S11  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      O28    1 S11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H17    1 C17
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    557             49
HETSYN     557 (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-p
HETSYN   2 557 yrazol-1-yl)phenyl)propyl)propane-2-sulfonamide
HETNAM     557 N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-
HETNAM   2 557 pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide
FORMUL      557    C17 H22 F3 N3 O3 S1

RESIDUE   55A     83
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C25    4 C23  C24  C26  H25
CONECT      C24    4 C25  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    55A             83
HETNAM     55A N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony
HETNAM   2 55A l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-
HETNAM   3 55A yl]-L-leucinamide
FORMUL      55A    C30 H42 N4 O5 S2

RESIDUE   55E     35
CONECT      O3     1 C2
CONECT      C2     3 O3   N4   N1
CONECT      N4     2 C2   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C5   C21  C15
CONECT      C21    3 C6   C19  H21
CONECT      C19    3 C21  C20  C17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C17    3 C19  O18  C16
CONECT      O18    2 C17 HO18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C6   C16  H15
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   N1   C9
CONECT      N1     2 C2   C8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO18    1 O18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    55E             35
HETNAM     55E 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-on
HETNAM   2 55E e
FORMUL      55E    C17 H14 N2 O2

RESIDUE   55F     42
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  N15
CONECT      C12    3 C11  N13  C16
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N22
CONECT      N15    3 C11  C14  H15
CONECT      C16    3 C12  C17  N21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C19  N21  C23
CONECT      N21    2 C16  C20
CONECT      N22    3 C14  C25 HN22
CONECT      C23    4 C20  H23 H23A H23B
CONECT      F24    1 C19
CONECT      C25    3 N22  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H15    1 N15
END   
HET    55F             42
HETNAM     55F N-[4-(5-fluoro-6-methylpyridin-2-yl)-5-quinoxalin-6-yl-
HETNAM   2 55F 1H-imidazol-2-yl]acetamide
FORMUL      55F    C19 H15 F1 N6 O1

RESIDUE   55V     50
CONECT      C1P    4 O1O  H1P H1PA H1PB
CONECT      O1O    2 C1P  C1N
CONECT      C1N    3 O1O  C1M  C1Q
CONECT      C1M    3 C1N  C1L  H1M
CONECT      C1Q    3 C1N  O1V  C1R
CONECT      O1V    2 C1Q  C1W
CONECT      C1W    4 O1V  H1W H1WA H1WB
CONECT      C1R    3 C1Q  O1T  C1S
CONECT      O1T    2 C1R  C1U
CONECT      C1U    4 O1T  H1U H1UA H1UB
CONECT      C1S    3 C1R  C1L  H1S
CONECT      C1L    3 C1M  C1S  C1J
CONECT      C1J    4 C1L  C1K  C1X  C1I
CONECT      C1K    4 C1J  H1K H1KA H1KB
CONECT      C1X    4 C1J  H1X H1XA H1XB
CONECT      C1I    2 C1J  C1H
CONECT      C1H    2 C1I  C5
CONECT      C5     3 C1H  C4   C6
CONECT      C4     3 C5   C1Y  N3
CONECT      C1Y    4 C4   H1Y H1YA H1YB
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1Z  N1
CONECT      N1Z    3 C2  HN1Z HN1A
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N1G
CONECT      N1G    3 C6  HN1G HN1B
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT     H1PB    1 C1P
CONECT      H1M    1 C1M
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT     H1WB    1 C1W
CONECT      H1U    1 C1U
CONECT     H1UA    1 C1U
CONECT     H1UB    1 C1U
CONECT      H1S    1 C1S
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT     H1KB    1 C1K
CONECT      H1X    1 C1X
CONECT     H1XA    1 C1X
CONECT     H1XB    1 C1X
CONECT      H1Y    1 C1Y
CONECT     H1YA    1 C1Y
CONECT     H1YB    1 C1Y
CONECT     HN1Z    1 N1Z
CONECT     HN1A    1 N1Z
CONECT     HN1G    1 N1G
CONECT     HN1B    1 N1G
END   
HET    55V             50
HETSYN     55V 2,4-Diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6
HETSYN   2 55V -methylpyrimidine
HETNAM     55V 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn
HETNAM   2 55V -1-yl]pyrimidine-2,4-diamine
FORMUL      55V    C19 H24 N4 O3

RESIDUE   561     58
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   C5   O2
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C7   C21
CONECT      C5     3 C2   C7   H5
CONECT      C6     3 C1   C8   C9
CONECT      C7     3 C4   C5   O1
CONECT      C8     3 C6   O2   H8
CONECT      O1     2 C7   HO1
CONECT      O2     2 C2   C8
CONECT      C21    3 C4   O4   O5
CONECT      O4     1 C21
CONECT      O5     2 C21  HO5
CONECT      C9     4 C6   N3   C10  H9
CONECT      N3     3 C9   N1   HN3
CONECT      N1     3 N3   N2   HN1
CONECT      N2     3 N1   C10  C33
CONECT      C10    4 C9   N2  H101 H102
CONECT      C31    4 C32  C33 H311 H312
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 N2   C31 H331 H332
CONECT      C34    3 C32  O11  N11
CONECT      O11    1 C34
CONECT      N11    3 C34  C42 HN11
CONECT      C41    3 C46  C50  H41
CONECT      C42    3 N11  C44  C45
CONECT      C43    3 C44  C47  H43
CONECT      C44    3 C42  C43  H44
CONECT      C45    3 C42  C46  C48
CONECT      C46    3 C41  C45  C47
CONECT      C47    3 C43  C46  H47
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C41  C49  H50
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN11    1 N11
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    561             58
HETNAM     561 6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,
HETNAM   2 561 2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID
FORMUL      561    C25 H24 N4 O5

RESIDUE   564     55
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C11  C9
CONECT      C11    3 C2   C10  H11
CONECT      C15    3 C16  C20  C14
CONECT      C16    4 C15  C17  C23  C24
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C25  C26
CONECT      C20    3 C15  C19  C21
CONECT      C23    4 C16 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      C25    4 C19 H251 H252 H253
CONECT      C26    4 C19 H261 H262 H263
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C22  C12
CONECT      C14    3 C15  C13  H14
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C13  C21  H22
CONECT      C12    3 C7   C13  O3
CONECT      O3     1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    564             55
HETSYN     564 CD564
HETNAM     564 6-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALENE-2-
HETNAM   2 564 CARBONYL)-NAPHTALENE-2-CARBOXYLIC ACID
FORMUL      564    C26 H26 O3

RESIDUE   565     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F44
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O42
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30 H371 H372 H373
CONECT      O42    1 C29
CONECT      F44    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    565             44
HETNAM     565 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 565 -3-METHYL-1,4-DIAZEPAN-2-ONE
FORMUL      565    C16 H20 F3 N3 O2

RESIDUE   566     43
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N19  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C15    3 C16  N19  O38
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C33  H17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C3   C15  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N35
CONECT      C33    3 C17  N35  O37
CONECT      N35    3 C29  C33 HN35
CONECT      O37    1 C33
CONECT      O38    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN35    1 N35
END   
HET    566             43
HETNAM     566 (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMI
HETNAM   2 566 DE
FORMUL      566    C17 H22 N2 O2

RESIDUE   567     72
CONECT      C4     3 C11  C3   C12
CONECT      C14    3 C5   O1   N5
CONECT      C5     4 C14  C1   N4   H5
CONECT      C6     3 C11  C10  H6
CONECT      C11    3 C4   C6   H11
CONECT      C7     3 C10  C3   H7
CONECT      C8     3 C9   O7   O6
CONECT      C13    3 N7   C12  H13
CONECT      N1     3 C26  HN1 HN1A
CONECT      N2     2 C26  HN2
CONECT      N3     3 C2   HN3 HN3A
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C19    4 C18  C2   H19 H19A
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25  H21 H21A
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 N1   N2   C22
CONECT      C2     3 N3   C19  O2
CONECT      O2     1 C2
CONECT      C1     4 C5   C12  H1   H1A
CONECT      N4     3 C5   S1   HN4
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 C8   S1   H9   H9A
CONECT      O7     2 C8   HO7
CONECT      O6     1 C8
CONECT      C10    3 C6   C7   H10
CONECT      C3     3 C4   C7   N7
CONECT      N7     3 C13  C3   HN7
CONECT      C12    3 C4   C13  C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT      HN7    1 N7
END   
HET    567             72
HETNAM     567 2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)met
HETNAM   2 567 hylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl
HETNAM   3 567 )-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid
FORMUL      567    C26 H31 N7 O7 S1

RESIDUE   568     85
CONECT      O1     2 C2   C5
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N8   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 O1   C4   C6   H5
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   H7
CONECT      N8     3 C3   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   O12  C20  H11
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C11  O21  C22  H20
CONECT      O21    2 C20  H21
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25  O38  H24
CONECT      C25    3 C24  N26  O37
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  O36  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C27  C30  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O36    2 C28  H36
CONECT      O37    1 C25
CONECT      O38    2 C24  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 O7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H24    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    568             85
HETNAM     568 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      568    C34 H40 N2 O9

RESIDUE   569     47
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C11
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      F2     1 C11
CONECT      N2     2 C3   C4
CONECT      O2     2 C8   C11
CONECT      C3     4 C2   N2   C5   C12
CONECT      F3     1 C11
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      F4     1 C15
CONECT      N4     2 C19  C20
CONECT      C5     3 C3   C6   C10
CONECT      N5     2 C20  C21
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O2   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 F1   F2   O2   F3
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F4   C14  C16
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  C19  C21
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 N4   N5   H20
CONECT      C21    3 N5   C18  H21
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    569             47
HETNAM     569 (5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-meth
HETNAM   2 569 yl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidaz
HETNAM   3 569 ol-4-one
FORMUL      569    C21 H15 F4 N5 O2

RESIDUE   56A     54
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      C27    4 C28  ND1  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      ND1    3 CG   C27  CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    56A             54
HETNAM     56A 3-(8-phenyloctyl)-L-histidine
FORMUL      56A    C20 H29 N3 O2

RESIDUE   56Z     43
CONECT      C1     3 C2   C5   O6
CONECT      N1     2 C13  C14
CONECT      O1     1 S2
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     1 S2
CONECT      S2     4 O1   O2   N4   C18
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 S2   HN4 HN4A
CONECT      C5     3 C1   C4   H5
CONECT      O6     2 C1   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S2   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    56Z             43
HETNAM     56Z 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino
HETNAM   2 56Z }benzenesulfonamide
FORMUL      56Z    C17 H16 N4 O4 S2

RESIDUE   570     71
CONECT      N      3 CA   C1A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C3A
CONECT      C1A    3 N    C1F  C1B
CONECT      C1F    3 C1A  C1E  C1G
CONECT      C1E    3 C1F  C1D  H1E
CONECT      C1D    3 C1E  C1C  H1D
CONECT      C1C    3 C1D  C1B  H1C
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1H    3 C1I  C1M  C1G
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  H1J
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1M    3 C1H  C1L  H1M
CONECT      C1G    3 C1F  C1H  O1G
CONECT      O1G    1 C1G
CONECT      O3F    2 C3G  C3D
CONECT      C3G    3 O3F  N3H  C3I
CONECT      N3H    2 C3G  C3C
CONECT      C3C    3 N3H  C3D  C3B
CONECT      C3D    3 O3F  C3C  C3E
CONECT      C3E    4 C3D H3E1 H3E2 H3E3
CONECT      C3I    3 C3G  C3N  C3J
CONECT      C3N    3 C3I  C3M  H3N
CONECT      C3M    3 C3N  C3L  H3M
CONECT      C3L    3 C3M  C3K  H3L
CONECT      C3K    3 C3L  C3J  H3K
CONECT      C3J    3 C3I  C3K  H3J
CONECT      C3A    4 OH   C3B H3A1 H3A2
CONECT      C3B    4 C3C  C3A H3B1 H3B2
CONECT      O2     1 C
CONECT      O1     2 C    HO1
CONECT      C      3 CA   O2   O1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H1E    1 C1E
CONECT      H1D    1 C1D
CONECT      H1C    1 C1C
CONECT      H1B    1 C1B
CONECT      H1I    1 C1I
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1M    1 C1M
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3E3    1 C3E
CONECT      H3N    1 C3N
CONECT      H3M    1 C3M
CONECT      H3L    1 C3L
CONECT      H3K    1 C3K
CONECT      H3J    1 C3J
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      HO1    1 O1
END   
HET    570             71
HETSYN     570 GI262570
HETNAM     570 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OX
HETNAM   2 570 AZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID
FORMUL      570    C34 H30 N2 O5

RESIDUE   571     61
CONECT      N1     3 C15  C16  C25
CONECT      N2     3 N4   C13  H2
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    4 N1   C13 H161 H162
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  C20
CONECT      O26    1 C25
CONECT      C27    3 C29  C28  C20
CONECT      C29    3 C27  C33  H29
CONECT      C28    3 C27  C31  H28
CONECT      C33    3 C29  C35  H33
CONECT      C31    3 C28  C35  H31
CONECT      C20    4 C25  C27  O34  H20
CONECT      C35    3 C33  C31  H35
CONECT      O34    2 C20  H34
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 N2
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H34    1 O34
END   
HET    571             61
HETNAM     571 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiper
HETNAM   2 571 azin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4
HETNAM   3 571 -c]pyrazol-5-ium 
FORMUL      571    C25 H27 N6 O3 1+

RESIDUE   572     39
CONECT      O30    2 C14  H30
CONECT      C14    4 O30  C7  H141 H142
CONECT      C7     3 C14  N4   N3
CONECT      N4     2 C7   C2
CONECT      C2     3 N4   C5   N1
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   N3   H6
CONECT      N3     2 C7   C6
CONECT      N1     3 C2   C19  C18
CONECT      C19    4 N1   C15 H191 H192
CONECT      C15    4 C19  N17 H151 H152
CONECT      N17    3 C15  S28  C16
CONECT      S28    4 N17  O25  N22  O12
CONECT      O25    1 S28
CONECT      N22    3 S28  C13  C11
CONECT      C13    4 N22 H131 H132 H133
CONECT      C11    4 N22 H111 H112 H113
CONECT      O12    1 S28
CONECT      C16    4 N17  C18 H161 H162
CONECT      C18    4 N1   C16 H181 H182
CONECT      H30    1 O30
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    572             39
HETSYN     572 CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFON
HETSYN   2 572 YL-1-PIPERAZINO)-PYRIMIDINE
HETNAM     572 4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZ
HETNAM   2 572 INE-1-SULFONAMIDE
FORMUL      572    C11 H19 N5 O3 S1

RESIDUE   574     56
CONECT      B      3 C12  O2'  O3'
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      N1     2 C2   C6
CONECT      O1     2 C10  HO1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  C17  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 C10  N18  H17 H17A
CONECT      N18    3 C17 HN18 HN1A
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O3P    1 P
END   
HET    574             56
HETNAM     574 [(3aS,4R,6R,6aR)-2-{2-[(1S)-2-amino-1-hydroxyethyl]phen
HETNAM   2 574 yl}-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,
HETNAM   3 574 2]dioxaborol-4-yl]methyl dihydrogen phosphite
FORMUL      574    C18 H22 B1 N6 O8 P1

RESIDUE   575     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N1   H7   H7A
CONECT      N1     3 C7   C8   C11
CONECT      C8     4 N1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N1   C10  H11 H11A
CONECT      N2     3 C3   C12  HN2
CONECT      C12    3 N2   C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  BR1
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O1   N3
CONECT      O1     1 C20
CONECT      N3     3 C20  C21  HN3
CONECT      C21    3 C13  N3   O2
CONECT      O2     1 C21
CONECT      BR1    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN3    1 N3
END   
HET    575             47
HETNAM     575 (4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino
HETNAM   2 575 }methylidene)isoquinoline-1,3(2H,4H)-dione
FORMUL      575    C21 H20 Br1 N3 O2

RESIDUE   576     39
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C17  C3   H2
CONECT      C17    4 C2   C18 H171 H172
CONECT      C18    3 C17  O20  O19
CONECT      O20    1 C18
CONECT      O19    2 C18  H19
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C1   C8
CONECT      C1     4 C7   C16 H11C H12C
CONECT      C16    3 C1   C15  C11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C8
CONECT      C8     3 C7   C11  C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H19    1 O19
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
END   
HET    576             39
HETNAM     576 (3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID
FORMUL      576    C18 H18 O3

RESIDUE   577     43
CONECT      N2     3 C2   C5   HN2
CONECT      C2     3 N2   N1   C1
CONECT      N1     2 C2   C4
CONECT      C4     3 N1   C5   C13
CONECT      C5     3 N2   C4   C7
CONECT      C14    3 C7   C18  H14
CONECT      C7     3 C5   C14  C16
CONECT      C16    3 C7   C10  H16
CONECT      C10    3 C16  N5   H10
CONECT      N5     2 C10  C18
CONECT      C18    3 C14  N5   H18
CONECT      C15    3 C8   C19  H15
CONECT      C8     3 C15  C17  F1
CONECT      C17    3 C8   C11  H17
CONECT      C11    3 C17  C13  H11
CONECT      C13    3 C4   C11  C19
CONECT      C19    3 C15  C13  H19
CONECT      F1     1 C8
CONECT      C1     3 C2   C9   C6
CONECT      C9     3 C1   C3   H9
CONECT      C3     3 C9   C12  H3
CONECT      C12    3 C3   C20  S1
CONECT      C20    3 C12  C6   H20
CONECT      C6     3 C1   C20  H6
CONECT      S1     3 C12  O1   C21
CONECT      O1     1 S1
CONECT      C21    4 S1  H211 H212 H213
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    577             43
HETSYN     577 SB202190
HETNAM     577 4-[5-(4-FLUORO-PHENYL)-2-[4-METHANESULFINYL-PHENYL]-3H-
HETNAM   2 577 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      577    C21 H16 F1 N3 O1 S1

RESIDUE   578     58
CONECT      C27    3 C28  C26  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C26  H31
CONECT      C26    3 C27  C31  C23
CONECT      C23    4 C26  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C15 HN19
CONECT      C15    4 N19  C16  P14  H15
CONECT      C16    4 C15  C18  C17  H16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C16 H171 H172 H173
CONECT      P14    4 C15  O24  O25  O13
CONECT      O24    1 P14
CONECT      O25    2 P14 HO25
CONECT      O13    2 P14  C1
CONECT      C1     4 O13  C2   C3   H1
CONECT      C2     3 C1   O12  O11
CONECT      O12    1 C2
CONECT      O11    2 C2  HO11
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN19    1 N19
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
xxCONECT     HO25    1 O25
CONECT      H1     1 C1
CONECT     HO11    1 O11
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    578             58
HETNAM     578 (5R,6S,8S)-8-[3-(AMINOMETHYL)PHENYL]-6-HYDROXY-5-ISOPRO
HETNAM   2 578 PYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC
HETNAM   3 578  ACID 6-OXIDE
FORMUL      578    C21 H27 N2 O7 P1

RESIDUE   57D     29
CONECT      C2     3 C3   O1   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O1
CONECT      O1     2 C2   C10
CONECT      O4     1 C4
CONECT      O5     2 C6   HO5
CONECT      O7     2 C8   HO7
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2   C2'  C6'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    57D             29
HETSYN     57D 5,7-dihydroxy-2-phenyl-4H-chromen-4-one
HETNAM     57D chrysin
FORMUL      57D    C15 H10 O4

RESIDUE   580     38
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C15
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C6
CONECT      C5     3 C1   N4   C8
CONECT      C6     4 N4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C5   C7   H81  H82
CONECT      C15    3 C2   C26  N30
CONECT      C16    3 C1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  F34
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C26    3 C15  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  C35
CONECT      N30    2 C15  C29
CONECT      F34    1 C19
CONECT      C35    4 C29 H351 H352 H353
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    580             38
HETNAM     580 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO
HETNAM   2 580 -4H-PYRROLO[1,2-B]PYRAZOLE
FORMUL      580    C18 H16 F1 N3

RESIDUE   581     32
CONECT      O5     1 C12
CONECT      C12    3 O5   C13  N3
CONECT      C13    4 C12  H1   H2   H3
CONECT      N3     3 C12  C3   H4
CONECT      C3     3 N3   C2   C4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H8
CONECT      C7     3 C5   N2   N1
CONECT      N2     3 C7   C10  H12
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     3 C10  O2   C8
CONECT      O2     2 C9   H9
CONECT      C8     3 C9   N1   C11
CONECT      N1     2 C7   C8
CONECT      C11    3 C8   O3   O4
CONECT      O3     2 C11  H11
CONECT      O4     1 C11
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C13
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C6
CONECT      H9     1 O2
CONECT      H11    1 O3
CONECT      H12    1 N2
END   
HET    581             32
HETNAM     581 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropy
HETNAM   2 581 rimidine-4-carboxylic acid
FORMUL      581    C13 H11 N3 O5

RESIDUE   582     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C3   C12  C18
CONECT      C12    3 N11  C13  O2
CONECT      C13    3 C12  C14  C23
CONECT      C14    3 C4   C13  N1
CONECT      O2     1 C12
CONECT      C18    4 N11  C7  H181 H182
CONECT      N1     3 C14  N2   HN1
CONECT      C23    3 C13  C9   N2
CONECT      C9     4 C23  H91  H92  H93
CONECT      N2     2 N1   C23
CONECT      C7     4 C18  H71  H72  H73
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    582             30
HETNAM     582 5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN
HETNAM   2 582 -4-ONE
FORMUL      582    C13 H13 N3 O1

RESIDUE   585     57
CONECT      N1     3 C3   C5   HN1
CONECT      N2     2 C4   C7
CONECT      C3     3 N1   N6   C13
CONECT      C4     3 N2   N10  C11
CONECT      C5     3 N1   C9   O23
CONECT      N6     2 C3   C14
CONECT      C7     3 N2   N17  N21
CONECT      O8     2 C9   C13
CONECT      C9     4 C5   O8   C30  C31
CONECT      N10    3 C4   C14 HN10
CONECT      C11    3 C4   C22  F25
CONECT      C12    3 C15  C16  O27
CONECT      C13    3 C3   O8   C24
CONECT      C14    3 N6   N10  C26
CONECT      C15    3 C12  C19  O29
CONECT      C16    3 C12  C20  O28
CONECT      N17    2 C7   C22
CONECT      C18    3 C19  C20  N21
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C16  C18  H20
CONECT      N21    3 C7   C18 HN21
CONECT      C22    3 C11  N17  H22
CONECT      O23    1 C5
CONECT      C24    3 C13  C26  H24
CONECT      F25    1 C11
CONECT      C26    3 C14  C24  H26
CONECT      O27    2 C12  C32
CONECT      O28    2 C16  C33
CONECT      O29    2 C15  C34
CONECT      C30    4 C9   H30 H30A H30B
CONECT      C31    4 C9   H31 H31A H31B
CONECT      C32    4 O27  H32 H32A H32B
CONECT      C33    4 O28  H33 H33A H33B
CONECT      C34    4 O29  H34 H34A H34B
CONECT      HN1    1 N1
CONECT     HN10    1 N10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    585             57
HETNAM     585 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin
HETNAM   2 585 -4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3
HETNAM   3 585 (4H)-one
FORMUL      585    C22 H23 F1 N6 O5

RESIDUE   586    111
CONECT      O6     1 C34
CONECT      C34    3 O6   N4   C30
CONECT      N4     3 C34  C35  HN4
CONECT      C35    4 N4   C36  C37  H35
CONECT      C36    3 C35  C42  C38
CONECT      C42    3 C36  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C36  C39  H38
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C30    3 C34  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N5   C33
CONECT      N5     3 C32  S    C43
CONECT      S      4 N5   O8   C44  O7
CONECT      O8     1 S
CONECT      C44    4 S    H44 H44A H44B
CONECT      O7     1 S
CONECT      C43    4 N5   H43 H43A H43B
CONECT      C33    3 C32  C27  H33
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C33  C29  C28
CONECT      C28    3 C27  O5   N1
CONECT      O5     1 C28
CONECT      N1     3 C28  C5   HN1
CONECT      C5     4 N1   C6   C1   H5
CONECT      C6     4 C5   O2   H6   H6A
CONECT      O2     2 C6   C21
CONECT      C21    3 O2   C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  F54  C24
CONECT      F54    1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F55  C22
CONECT      F55    1 C23
CONECT      C22    3 C21  C23  H22
CONECT      C1     4 C5   O1   C3   H1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C2     4 C3   O9   C4   H2
CONECT      O9     2 C2   C45
CONECT      C45    4 O9   H45 H45A H45B
CONECT      C4     3 C2   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C8   HN2
CONECT      C8     4 N2   C10  C9   H8
CONECT      C10    4 C8   C12  C11  H10
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C9     3 C8   O4   N3
CONECT      O4     1 C9
CONECT      N3     3 C9   C13  HN3
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      HN4    1 N4
CONECT      H35    1 C35
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H31    1 C31
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    586            111
HETSYN     586 N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylprop
HETSYN   2 586 yl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-m
HETSYN   3 586 ethoxy-5-oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-
HETSYN   4 586 [(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
HETNAM     586 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,
HETNAM   2 586 5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-
HETNAM   3 586 (METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPH
HETNAM   4 586 THALAMIDE
FORMUL      586    C43 H51 F2 N5 O9 S1

RESIDUE   587    143
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65 H671 H672 H673
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO13    1 O13
END   
HET    587            143
HETSYN     587 L-709,587
HETNAM     587 C32-O-(1-METHYL-INDOL-5-YL) 18-HYDROXY-ASCOMYCIN
FORMUL      587    C52 H76 N2 O13

RESIDUE   588     73
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C2   C26
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C17
CONECT      C17    3 C1   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O1   N3
CONECT      O1     1 C19
CONECT      N3     3 C19 HN31 HN32
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   S1   HN1
CONECT      S1     4 N1   O4   O2   C20
CONECT      O4     1 S1
CONECT      O2     1 S1
CONECT      C20    4 S1  H201 H202 H203
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    4 C14 H161 H162 H163
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
END   
HET    588             73
HETSYN     588 COMPOUND 17
HETNAM     588 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-P
HETNAM   2 588 ENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACI
HETNAM   3 588 D
FORMUL      588    C27 H32 N4 O9 S1

RESIDUE   589     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      N11    3 C8   C12  C15
CONECT      C12    3 N11  N13  C23
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15  C17
CONECT      C15    3 N11  N14  O16
CONECT      O16    1 C15
CONECT      C17    4 N14  C18  C22  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  O20  H19 H19A
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C23    3 C12  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  N29
CONECT      C28    3 C23  C27  H28
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C30  C34  H35 H35A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
END   
HET    589             66
HETNAM     589 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2
HETNAM   2 589 -(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazo
HETNAM   3 589 l-3-one
FORMUL      589    C28 H31 N5 O2

RESIDUE   58Z     41
CONECT      O21    1 C19
CONECT      C19    3 O21  O20  C16
CONECT      O20    2 C19 HO20
CONECT      C16    4 C19  C15  C17  H16
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  N13  H14 H14A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N13  H18 H18A
CONECT      N13    3 C14  C18  C12
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C11    4 C12  O10  H11 H11A
CONECT      O10    2 C11  C3
CONECT      C3     3 O10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 C5   N9   C1
CONECT      C1     3 C2   C6   H1
CONECT     HO20    1 O20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      HN9    1 N9
END   
HET    58Z             41
HETNAM     58Z 1-[2-(1H-indol-5-yloxy)ethyl]piperidine-4-carboxylic ac
HETNAM   2 58Z id
FORMUL      58Z    C16 H20 N2 O3

RESIDUE   591     46
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   N2   C3
CONECT      O1     1 C7
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N2     2 N1   C5
CONECT      C3     3 N1   C4   H3
CONECT      N3     3 C7   C8   C9
CONECT      C4     3 C3   C5   C6
CONECT      N4     2 C6   C8
CONECT      C5     3 N2   C4   H5
CONECT      N5     3 C8   HN5 HN5A
CONECT      C6     4 C4   N4   C7   C10
CONECT      N6     2 C17  C18
CONECT      C7     3 O1   N3   C6
CONECT      N7     2 C18  C19
CONECT      C8     3 N3   N4   N5
CONECT      C9     4 N3   H9   H9A  H9B
CONECT      C10    3 C6   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C19
CONECT      C17    3 N6   C16  H17
CONECT      C18    3 N6   N7   H18
CONECT      C19    3 N7   C16  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    591             46
HETSYN     591 WAY-256591
HETNAM     591 (5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-
HETNAM   2 591 (pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
FORMUL      591    C19 H19 N7 O1

RESIDUE   592     68
CONECT      C20    4 C13 H201 H202 H203
CONECT      C13    3 C20  C14  C12
CONECT      C14    3 C13  O2   C15
CONECT      O2     2 C14  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C1   H16
CONECT      C1     3 C16  C12  H1
CONECT      C12    3 C13  C1   C10
CONECT      C10    3 C12  O1   N1
CONECT      O1     1 C10
CONECT      N1     3 C10  C4   HA
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C8   N4   H2
CONECT      C8     4 C2   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C5   C7   N4   H6
CONECT      N4     3 C2   C6   C21
CONECT      C21    3 N4   C26  N2
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      N2     2 C21  C23
CONECT      C23    3 N2   C24  H23
CONECT      C24    3 C25  C23  C27
CONECT      C27    3 C24  O3   N3
CONECT      O3     1 C27
CONECT      N3     3 C27  C11  H3
CONECT      C11    4 N3   C17 H111 H112
CONECT      C17    3 C11  C18  C29
CONECT      C18    3 C17  C22  H18
CONECT      C22    3 C18  C28  H22
CONECT      C28    3 C22  C9   H28
CONECT      C9     3 C28  C29  H9
CONECT      C29    3 C17  C9   H29
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H3     1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H29    1 C29
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H9     1 C9
END   
HET    592             68
HETNAM     592 N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carb
HETNAM   2 592 onyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carb
HETNAM   3 592 oxamide
FORMUL      592    C29 H32 N4 O3

RESIDUE   593     49
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     2 C3   C4
CONECT      C3     4 C2   N2   C5   C11
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C3   C12  C16  C20
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C19  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C13  C18  H19 H19A
CONECT      C20    4 C11  C18  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    593             49
HETNAM     593 (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3
HETNAM   2 593 .3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
FORMUL      593    C20 H25 N3 O1

RESIDUE   595     92
CONECT      C      3 N    C1   C5
CONECT      N      3 C    HN   HNA
CONECT      O      1 S
CONECT      S      4 O    C3   N6   O7
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 S    C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      N6     3 S    C8   C10
CONECT      O7     1 S
CONECT      C8     4 N6   C9   C26  H8
CONECT      C9     4 C8   C15  H9   H9A
CONECT      C10    4 N6   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    4 C9   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  C41  H17
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  O28
CONECT      C20    4 C19  N21  C42  H20
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  O23  O25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      O25    1 C22
CONECT      C26    3 C8   O27  H26
CONECT      O27    1 C26
CONECT      O28    1 C19
CONECT      C29    3 C36  C40  C42
CONECT      C30    3 C31  C35  C42
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C29  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C29  C39  H40
CONECT      C41    4 C17  H41 H41A H41B
CONECT      C42    4 C20  C29  C30  H42
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
END   
HET    595             92
HETNAM     595 N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)a
HETNAM   2 595 mino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-bet
HETNAM   3 595 a-phenyl-L-phenylalaninamide
FORMUL      595    C35 H46 N4 O6 S1

RESIDUE   596     51
CONECT      C1     4 C2   N6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C7
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C1   C5   HN6
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  O16
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C9   C17
CONECT      C17    3 O16  C18  C20
CONECT      C18    3 C10  C17  O19
CONECT      O19    1 C18
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  N22  C25
CONECT      N22    2 C21  N23
CONECT      N23    3 N22  C24 HN23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    596             51
HETNAM     596 (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(pipera
HETNAM   2 596 zin-1-ylmethyl)-1-benzofuran-3(2H)-one
FORMUL      596    C22 H22 N4 O3

RESIDUE   598     61
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   S18
CONECT      C5     3 S1   C4   C20
CONECT      C6     3 C2   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      S18    2 C4   C19
CONECT      C19    3 S18  C20  C21
CONECT      C20    3 C5   C19  C24
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  N28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      N28    3 C22  C29  H28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  C45  O59  O60
CONECT      C45    4 S44  C46 H451 H452
CONECT      C46    3 C45  C49  C53
CONECT      C49    3 C46  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C46  C52  H53
CONECT      O59    1 S44
CONECT      O60    1 S44
CONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 O14
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
END   
HET    598             61
HETNAM     598 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYM
HETNAM   2 598 ETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      598    C25 H24 N2 O7 S3

RESIDUE   599     68
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C13
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   H6   H6A
CONECT      C13    4 N2   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  N21  C24
CONECT      N21    2 N16  C22
CONECT      C22    3 N21  C23  C39
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 N16  C23  C30
CONECT      C30    4 C24  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C69
CONECT      C33    4 C23  N32  H33 H33A
CONECT      C39    3 C22  C41  C45
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44 CL81
CONECT      C44    3 C43  C45  C52
CONECT      C45    3 C39  C44  H45
CONECT      C52    2 C44  C53
CONECT      C53    2 C52  C54
CONECT      C54    3 C53  C58  C62
CONECT      C58    3 C54  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61 CL83
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C54  C61  H62
CONECT      C69    3 N32  C70  O77
CONECT      C70    4 C69  O71  H70 H70A
CONECT      O71    2 C70 HO71
CONECT      O77    1 C69
CONECT     CL81    1 C43
CONECT     CL83    1 C60
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT     HO71    1 O71
END   
HET    599             68
HETNAM     599 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-
HETNAM   2 599 morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,
HETNAM   3 599 3-c]pyridin-5-yl]-2-oxoethanol
FORMUL      599    C29 H30 Cl2 N4 O3

RESIDUE   59A     38
CONECT      C2     4 O1   C3   C7   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     3 C5   O5   OA
CONECT      O5     2 C6   HO5
CONECT      C10    4 C5   C12  C11  H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C11    4 C10 H111 H112 H113
CONECT      C13    4 C12 H131 H132 H133
CONECT      OA     1 C6
CONECT      C7     3 C2   O2   O3
CONECT      O2     1 C7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    59A             38
HETSYN     59A CA059, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 59A -ISOLEUCINE
HETNAM     59A N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 59A SOLEUCINE
FORMUL      59A    C12 H19 N1 O6

RESIDUE   59C     88
CONECT      CAA    3 CAO H1AA H2AA
CONECT      CAB    4 OAY H1AB H2AB H3AB
CONECT      CAC    4 OAZ H1AC H2AC H3AC
CONECT      CAD    4 CBC H1AD H2AD H3AD
CONECT      CAE    4 CBD H1AE H2AE H3AE
CONECT      CAF    4 CBF H1AF H2AF H3AF
CONECT      CAG    4 CBL H1AG H2AG H3AG
CONECT      CAH    4 CBM H1AH H2AH H3AH
CONECT      NAI    3 CBB H1AI H2AI
CONECT      OAJ    1 CBB
CONECT      OAK    1 CBE
CONECT      OAL    1 CBJ
CONECT      OAM    1 CBK
CONECT      OAN    2 CBP HOAN
CONECT      CAO    3 CAA  CAT  HAO
CONECT      CAP    3 CAQ  CAR  HAP
CONECT      CAQ    3 CAP  CBC  HAQ
CONECT      CAR    3 CAP  CBN  HAR
CONECT      CAS    3 CBD  CBM  HAS
CONECT      CAT    4 CAO  NAW H1AT H2AT
CONECT      CAU    4 CBG  CBL H1AU H2AU
CONECT      CAV    4 CBL  CBO H1AV H2AV
CONECT      NAW    3 CAT  CBH HNAW
CONECT      NAX    3 CBE  CBI HNAX
CONECT      OAY    2 CAB  CBN
CONECT      OAZ    2 CAC  CBO
CONECT      OBA    2 CBB  CBQ
CONECT      CBB    3 NAI  OAJ  OBA
CONECT      CBC    3 CAD  CAQ  CBE
CONECT      CBD    3 CAE  CAS  CBQ
CONECT      CBE    3 OAK  NAX  CBC
CONECT      CBF    3 CAF  CBI  CBJ
CONECT      CBG    3 CAU  CBH  CBK
CONECT      CBH    3 NAW  CBG  CBJ
CONECT      CBI    3 NAX  CBF  CBK
CONECT      CBJ    3 OAL  CBF  CBH
CONECT      CBK    3 OAM  CBG  CBI
CONECT      CBL    4 CAG  CAU  CAV  HBL
CONECT      CBM    4 CAH  CAS  CBP  HBM
CONECT      CBN    4 CAR  OAY  CBQ  HBN
CONECT      CBO    4 CAV  OAZ  CBP  HBO
CONECT      CBP    4 OAN  CBM  CBO  HBP
CONECT      CBQ    4 OBA  CBD  CBN  HBQ
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     H1AE    1 CAE
CONECT     H2AE    1 CAE
CONECT     H3AE    1 CAE
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT     H3AF    1 CAF
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H3AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT     H3AH    1 CAH
CONECT     H1AI    1 NAI
CONECT     H2AI    1 NAI
CONECT     HOAN    1 OAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBN    1 CBN
CONECT      HBQ    1 CBQ
END   
HET    59C             88
HETNAM     59C [(3R,5S,6R,7R,12E)-5,11-dimethoxy-3,7,9,15,19-pentameth
HETNAM   2 59C yl-6-oxidanyl-16,20,22-tris(oxidanylidene)-21-(prop-2-e
HETNAM   3 59C nylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-
HETNAM   4 59C pentaen-10-yl] carbamate
FORMUL      59C    C32 H45 N3 O8

RESIDUE   59G     57
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C14  C18  C25
CONECT      C20    3 C21  C24  C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  S23  H22
CONECT      C24    3 C20  S23  C25
CONECT      C26    3 C21  O27  O28
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    3 C02  O05  C08
CONECT      O05    2 C04  N06
CONECT      N06    2 O05  C07
CONECT      C07    3 N06  C08  C29
CONECT      C08    3 C04  C07  C09
CONECT      C09    4 C08  O10  H09 H09A
CONECT      O10    2 C09  C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  C17
CONECT      C16    3 C15  C11  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      S23    2 C22  C24
CONECT      C25    3 C17  C24  H25
CONECT      O27    2 C26  H21
CONECT      O28    1 C26
CONECT      C29    3 C07  C30  C35
CONECT      C30    3 C29 CL31  C32
CONECT     CL31    1 C30
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34 CL36
CONECT     CL36    1 C35
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H21    1 O27
END   
HET    59G             57
HETNAM     59G 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo
HETNAM   2 59G l-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic ac
HETNAM   3 59G id
FORMUL      59G    C28 H21 Cl2 N1 O4 S1

RESIDUE   59R     53
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A H4AA
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT     H4AA    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
END   
HET    59R             53
HETNAM     59R 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 59R )pyrrolidin-3-yl]methyl}pyridin-2-amine
FORMUL      59R    C20 H27 F1 N4 O1

RESIDUE   59W     53
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A H4AA
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT     H4AA    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
END   
HET    59W             53
HETNAM     59W 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 59W )pyrrolidin-3-yl]methyl}pyridin-2-amine
FORMUL      59W    C20 H27 F1 N4 O1

RESIDUE   5AA     44
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C9   C10
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    5AA             44
HETSYN     5AA PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
HETNAM     5AA N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      5AA    C12 H19 N6 O6 P1

RESIDUE   5AB     31
CONECT      B1     4 O2   O3   O4   C6
CONECT      C1     4 N1   C2   C3   C9
CONECT      N1     3 C1  H1N1 H2N1
CONECT      O1     2 C2   H17
CONECT      C2     3 C1   O1   O5
CONECT      O2     2 B1   HO2
CONECT      C3     4 C1   C4   H13  H23
CONECT      O3     2 B1   HO3
CONECT      C4     4 C3   C5   H14  H24
CONECT      O4     2 B1   HO4
CONECT      C5     4 C4   C6   H15  H25
CONECT      O5     1 C2
CONECT      C6     4 B1   C5   H16  H26
CONECT      C9     4 C1   H19  H29  H39
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      HO2    1 O2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      HO3    1 O3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT      H17    1 O1
END   
HET    5AB             31
HETNAM     5AB [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
FORMUL      5AB    C7 H17 B1 N1 O5 1-

RESIDUE   5AC     15
CONECT      NAA    3 CAG HNAA HNAB
CONECT      CAG    3 NAA  OAC  CAI
CONECT      OAC    1 CAG
CONECT      CAI    3 CAG  CAH  NAE
CONECT      CAH    3 CAI  NAB  NAF
CONECT      NAB    3 CAH HNAC HNAD
CONECT      NAF    3 CAH  CAD HNAF
CONECT      CAD    3 NAF  NAE  HAD
CONECT      NAE    2 CAI  CAD
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAF    1 NAF
CONECT      HAD    1 CAD
END   
HET    5AC             15
HETNAM     5AC 5-amino-1H-imidazole-4-carboxamide
FORMUL      5AC    C4 H6 N4 O1

RESIDUE   5AD     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
END   
HET    5AD             31
HETNAM     5AD 5'-DEOXYADENOSINE
FORMUL      5AD    C10 H13 N5 O3

RESIDUE   5AF     73
CONECT      C1     4 C5   H2   H4   H3
CONECT      C5     4 C1   C8   H6   H7
CONECT      C8     4 C5   C9   N17  H16
CONECT      C9     4 C8   C10  H15  H14
CONECT      C10    4 C9   H11  H13  H12
CONECT      N17    3 C8   C19  H18
CONECT      C19    4 N17  N20  C23  H19
CONECT      N20    3 C19  H21  H22
CONECT      C23    3 C19  C28  C24
CONECT      C28    3 C23  C30  H29
CONECT      C30    3 C28  C32  H31
CONECT      C24    3 C23  C26  H25
CONECT      C26    3 C24  C32  H27
CONECT      C32    3 C30  C26  C33
CONECT      C33    3 C32  O38  C34
CONECT      O38    2 C33  C39
CONECT      C34    3 C33  C36  H35
CONECT      C36    3 C34  C39  H37
CONECT      C39    3 O38  C36  C40
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C47  H46
CONECT      C47    3 C45  C49  H48
CONECT      C41    3 C40  C43  H42
CONECT      C43    3 C41  C49  H44
CONECT      C49    3 C47  C43  C50
CONECT      C50    4 C49  N51  N54  H50
CONECT      N51    3 C50  H52  H53
CONECT      N54    3 C50  C56  H55
CONECT      C56    4 N54  C65  C58  H57
CONECT      C65    4 C56  C68  H67  H66
CONECT      C68    4 C65  H70  H69  H71
CONECT      C58    4 C56  C61  H59  H60
CONECT      C61    4 C58  H64  H62  H63
CONECT      H2     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H16    1 C8
CONECT      H15    1 C9
CONECT      H14    1 C9
CONECT      H11    1 C10
CONECT      H13    1 C10
CONECT      H12    1 C10
CONECT      H18    1 N17
CONECT      H19    1 C19
CONECT      H21    1 N20
CONECT      H22    1 N20
CONECT      H29    1 C28
CONECT      H31    1 C30
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H35    1 C34
CONECT      H37    1 C36
CONECT      H46    1 C45
CONECT      H48    1 C47
CONECT      H42    1 C41
CONECT      H44    1 C43
CONECT      H50    1 C50
CONECT      H52    1 N51
CONECT      H53    1 N51
CONECT      H55    1 N54
CONECT      H57    1 C56
CONECT      H67    1 C65
CONECT      H66    1 C65
CONECT      H70    1 C68
CONECT      H69    1 C68
CONECT      H71    1 C68
CONECT      H59    1 C58
CONECT      H60    1 C58
CONECT      H64    1 C61
CONECT      H62    1 C61
CONECT      H63    1 C61
END   
HET    5AF             73
HETNAM     5AF 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      5AF    C28 H40 N4 O1

RESIDUE   5AH     98
CONECT      C1     4 C47 H11C H12C H13C
CONECT      C2     3 N3   C7   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C37
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C9   O11  C12  C19
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   N32 H101 H102
CONECT      O11    2 C8   H11
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C8   N20  O31
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22  C30  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C21  C25  C29
CONECT      O31    1 C19
CONECT      N32    3 C10  C33  N40
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C4   C36  C38
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      N40    3 N32  C41  H40
CONECT      C41    3 N40  C42  O50
CONECT      C42    4 C41  N51  C47  H42
CONECT      N51    3 C42  C43  H51
CONECT      C43    3 N51  O44  O46
CONECT      O44    2 C43  C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      O46    1 C43
CONECT      C47    4 C1   C42  C48  C49
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    4 C47 H491 H492 H493
CONECT      O50    1 C41
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H40    1 N40
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H51    1 N51
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    5AH             98
HETNAM     5AH METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)
HETNAM   2 5AH -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]
HETNAM   3 5AH -2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETH
HETNAM   4 5AH YLPROPYL]CARBAMATE
FORMUL      5AH    C40 H47 N5 O6

RESIDUE   5AL     47
CONECT      C      3 O    CA   O3A
CONECT      N      3 CA   HN   H18
CONECT      O      1 C
CONECT      P      4 O1A  O2A  O3A  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   H19
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 P   HO1A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 C    P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H18    1 N
CONECT      H19    1 CA
END   
HET    5AL             47
HETSYN     5AL Alanyl Adenylate
HETNAM     5AL 5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphor
HETNAM   2 5AL yl]adenosine
FORMUL      5AL    C13 H19 N6 O8 P1

RESIDUE   5AM     84
CONECT      C1     4 C8   O2  H11A H12A
CONECT      C3     3 O2   N4   O14
CONECT      C7     3 N23  N20  C6
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C16  C5  H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C22    3 N23  O21  C25
CONECT      N23    2 C7   C22
CONECT      N26    3 C27  C31  C25
CONECT      C27    4 N26  C28 H271 H272
CONECT      N29    3 C30  C32  C28
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    3 N29  C33  O34
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    4 C33  C36 H351 H352
CONECT      O2     2 C1   C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C15  N4   C6   H5
CONECT      O14    1 C3
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      N20    2 C7   O21
CONECT      O21    2 C22  N20
CONECT      O24    2 C6  HO24
CONECT      C25    4 C22  N26 H251 H252
CONECT      C28    4 C27  N29 H281 H282
CONECT      O34    1 C32
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 C37  C40  H38
CONECT      C39    3 C37  C41  H39
CONECT      C40    3 C38  C42  H40
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C40  C41  H42
CONECT      C6     4 C7   C5   O24  H6
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     HO24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H6     1 C6
END   
HET    5AM             84
HETNAM     5AM BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTA
HETNAM   2 5AM NOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL
HETNAM   3 5AM ]PENTYL}CARBAMATE
FORMUL      5AM    C31 H42 N6 O5

RESIDUE   5AN     14
CONECT      C4     3 C5   C3   HC4
CONECT      C5     3 C4   C6   F5
CONECT      C3     3 C4   C2   F3
CONECT      C6     3 C5   C1   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C6   C2   N
CONECT      N      3 C1   HN1  HN2
CONECT      F5     1 C5
CONECT      F3     1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    5AN             14
HETNAM     5AN 3,5-DIFLUOROANILINE
FORMUL      5AN    C6 H5 F2 N1

RESIDUE   5AO     20
CONECT      NAA    3 CAJ HNAA HNAB
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAJ  HAC
CONECT      CAD    3 CAB  CAK  HAD
CONECT      CAE    3 NAH  OAI  HAE
CONECT      CAF    3 NAH  CAL  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      NAH    2 CAE  CAF
CONECT      OAI    2 CAE  CAL
CONECT      CAJ    3 NAA  CAC  CAG
CONECT      CAK    3 CAD  CAG  CAL
CONECT      CAL    3 CAF  OAI  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    5AO             20
HETNAM     5AO 3-(1,3-oxazol-5-yl)aniline
FORMUL      5AO    C9 H8 N2 O1

RESIDUE   5AP     45
CONECT      CL2    1 C17
CONECT      C17    3 CL2  C16  C11
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  CL1  C13
CONECT      CL1    1 C14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C17  C12  C10
CONECT      C10    3 C11  C19  N9
CONECT      C19    3 C10  C20  C22
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      C22    3 C19  N23  N1
CONECT      N23    3 C22 H231 H232
CONECT      N9     2 C10  C2
CONECT      C2     3 N9   N1   C3
CONECT      N1     2 C22  C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O25  C6
CONECT      O25    2 C5   C28
CONECT      C28    4 O25 H281 H282 H283
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O26
CONECT      C8     3 C3   C7   H8
CONECT      O26    2 C7   C29
CONECT      C29    4 O26 H291 H292 H293
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H4     1 C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    5AP             45
HETNAM     5AP 5-(AMINOMETHYL)-6-(2,4-DICHLOROPHENYL)-2-(3,5-DIMETHOXY
HETNAM   2 5AP PHENYL)PYRIMIDIN-4-AMINE
FORMUL      5AP    C19 H18 Cl2 N4 O2

RESIDUE   5AS     43
CONECT      S      4 N1S  O2S  O3S  O5'
CONECT      N1S    3 S    C10  H1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N1S  C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H1S    1 N1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5AS             43
HETNAM     5AS 5'-O-(N-ETHYL-SULFAMOYL)ADENOSINE
FORMUL      5AS    C12 H18 N6 O6 S1

RESIDUE   5AT     32
CONECT      N5'    3 C5' HN51 HN52
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 N5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HN51    1 N5'
CONECT     HN52    1 N5'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    5AT             32
HETNAM     5AT 5'-AMINO-5'-DEOXYTHYMIDINE
FORMUL      5AT    C10 H15 N3 O4

RESIDUE   5AW     77
CONECT      O25    1 C24
CONECT      C24    3 O25  O26  N23
CONECT      O26    2 C24  C27
CONECT      C27    4 O26  C28  H1   H2
CONECT      C28    3 C27  S32  C29
CONECT      S32    2 C28  C31
CONECT      C31    3 S32  N30  H3
CONECT      N30    2 C31  C29
CONECT      C29    3 C28  N30  H4
CONECT      N23    3 C24  C21  H5
CONECT      C21    4 N23  C22  C20  H6
CONECT      C22    4 C21  H7   H8   H9
CONECT      C20    4 C21  C19  H10  H11
CONECT      C19    4 C20  C17  H12  H13
CONECT      C17    4 C19  C18  N16  H14
CONECT      C18    4 C17  H15  H16  H17
CONECT      N16    3 C17  C14  H18
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C33  N12  H19
CONECT      C33    4 C13  C35  C34  H20
CONECT      C35    4 C33  H21  H22  H23
CONECT      C34    4 C33  H24  H25  H26
CONECT      N12    3 C13  C10  H27
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H28  H29  H30
CONECT      C07    4 N08  C06  H31  H32
CONECT      C06    3 C07  N05  C36
CONECT      N05    2 C06  C04
CONECT      C36    3 C06  S37  H33
CONECT      S37    2 C36  C04
CONECT      C04    3 N05  S37  C02
CONECT      C02    4 C04  C03  C01  H34
CONECT      C03    4 C02  H35  H36  H37
CONECT      C01    4 C02  H38  H39  H40
CONECT      H1     1 C27
CONECT      H2     1 C27
CONECT      H3     1 C31
CONECT      H4     1 C29
CONECT      H5     1 N23
CONECT      H6     1 C21
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 N16
CONECT      H19    1 C13
CONECT      H20    1 C33
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 C34
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 N12
CONECT      H28    1 C09
CONECT      H29    1 C09
CONECT      H30    1 C09
CONECT      H31    1 C07
CONECT      H32    1 C07
CONECT      H33    1 C36
CONECT      H34    1 C02
CONECT      H35    1 C03
CONECT      H36    1 C03
CONECT      H37    1 C03
CONECT      H38    1 C01
CONECT      H39    1 C01
CONECT      H40    1 C01
END   
HET    5AW             77
HETNAM     5AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 5AW arbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbo
HETNAM   3 5AW nyl]amino}hexan-2-yl]-D-valinamide
FORMUL      5AW    C25 H40 N6 O4 S2

RESIDUE   5AX     29
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      N2     3 C7   C2   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    5AX             29
HETNAM     5AX 2-(ACETYLAMINO)-1,5-ANHYDRO-2-DEOXY-D-GLUCITOL
FORMUL      5AX    C8 H15 N1 O5

RESIDUE   5AZ     12
CONECT      C1     3 N2   N6   O8
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  H1N7 H2N7
CONECT      O8     1 C1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT     H1N7    1 N7
CONECT     H2N7    1 N7
END   
HET    5AZ             12
HETSYN     5AZ 5-Azacytosine
HETNAM     5AZ 6-amino-1,3,5-triazin-2(1H)-one
FORMUL      5AZ    C3 H4 N4 O1

RESIDUE   5B1     17
CONECT      C7     3 C6   C1   C2
CONECT      C6     3 C7   C5   H6
CONECT      C1     3 C7   N1   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   BR1
CONECT      C4     3 C5   C3   H4
CONECT      BR1    1 C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   N3
CONECT      N3     3 C2   N2   HN3
CONECT      N2     2 C1   N3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
END   
HET    5B1             17
HETNAM     5B1 5-bromo-1H-indazol-3-amine
FORMUL      5B1    C7 H6 Br1 N3

RESIDUE   5B2     27
CONECT      C7     3 C6   C1   C2
CONECT      C6     3 C7   C5   H6
CONECT      C1     3 C7   N1   N2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   N3
CONECT      N3     3 C2   N2   HN3
CONECT      N2     2 C1   N3
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    5B2             27
HETNAM     5B2 5-phenyl-1H-indazol-3-amine
FORMUL      5B2    C13 H11 N3

RESIDUE   5B3     44
CONECT      O1     1 S1
CONECT      C7     3 C6   C8   H7
CONECT      O2     1 S1
CONECT      C6     3 C7   C5   H6
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   S1   HN1
CONECT      C5     3 C6   S1   C10
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C2     4 C1   N1   C4   C3
CONECT      S1     4 O1   O2   N1   C5
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C11
CONECT      C11    3 C8   C17  C12
CONECT      C17    3 C11  C16  H17
CONECT      C16    3 C17  C15  C14
CONECT      C15    3 C16  N4   N3
CONECT      N4     3 C15  HN4 HN4A
CONECT      N3     2 C15  N2
CONECT      N2     3 N3   C14  HN2
CONECT      C14    3 C16  N2   C13
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    5B3             44
HETNAM     5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonam
HETNAM   2 5B3 ide
FORMUL      5B3    C17 H20 N4 O2 S1

RESIDUE   5BC     74
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C37
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C16  C17  C37
CONECT      C14    3 C15  C18  O36
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 C13  C15  H16
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C23  C24  O32
CONECT      C20    3 C21  C24  C27
CONECT      C21    3 C20  C22  N26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      C24    3 C19  C20  H24
CONECT      C25    3 N26  C27  H25
CONECT      N26    3 C21  C25  C31
CONECT      C27    3 C20  C25  H27
CONECT      C28    3 O29  O30  C31
CONECT      O29    2 C28 HO29
CONECT      O30    1 C28
CONECT      C31    4 N26  C28  H31 H31A
CONECT      O32    2 C19  C33
CONECT      C33    4 O32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  O36  H35 H35A
CONECT      O36    2 C14  C35
CONECT      C37    3 C7   C13  O38
CONECT      O38    1 C37
CONECT      C39    4 C15  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    5BC             74
HETNAM     5BC (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propox
HETNAM   2 5BC y}-1H-indol-1-yl)acetic acid
FORMUL      5BC    C35 H33 N1 O5

RESIDUE   5BD     54
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C4
CONECT      C5     3 C6   C16  H5
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 O1   N1   C17
CONECT      C11    3 C1   C12  C14
CONECT      C12    3 C11  C13  C4
CONECT      C13    3 C12  O2   C16
CONECT      C14    3 C11  O3   C15
CONECT      O1     1 C9
CONECT      N1     3 C3   C9   H81
CONECT      C4     3 C3   C12  H4
CONECT      O2     1 C13
CONECT      O3     1 C14
CONECT      C15    3 C8   C14  C16
CONECT      C16    3 C5   C13  C15
CONECT      N2     3 C6   C10  HN2
CONECT      C10    3 N2   O4   C18
CONECT      O4     1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      C17    4 C9   H9   N3   H10
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      C18    4 C10  H11  H12  N4
CONECT      H81    1 N1
CONECT      H9     1 C17
CONECT      N3     3 C17  C19  C20
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      N4     3 C18  C21  C22
CONECT      C19    4 N3   H16  H17  H18
CONECT      C20    4 N3   H13  H14  H15
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      C21    4 N4   H19  H20  H21
CONECT      C22    4 N4   H22  H23  H24
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
END   
HET    5BD             54
HETNAM     5BD N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis[2-
HETNAM   2 5BD (dimethylamino)acetamide]
FORMUL      5BD    C22 H24 N4 O4

RESIDUE   5BE     56
CONECT      C1     4 C13  N14  H1   H1A
CONECT      C2     3 C3   N17  N18
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N6   C8
CONECT      N6     2 C5   N7
CONECT      N7     3 C3   N6   HN7
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      N14    3 C1   C15  C28
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C12  C15  H16 H16A
CONECT      N17    2 C2   C20
CONECT      N18    3 C2   C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 N17  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C22  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 N14  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    5BE             56
HETNAM     5BE 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(
HETNAM   2 5BE 1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
FORMUL      5BE    C21 H28 N6 O1

RESIDUE   5BM     42
CONECT      C01    3 C02  C04  C21
CONECT      C02    2 C01  N03
CONECT      N03    1 C02
CONECT      C04    3 C01  N05  S06
CONECT      N05    3 C04 HN05 HN0A
CONECT      S06    2 C04  C07
CONECT      C07    3 S06  C08  C12
CONECT      C08    3 C07  C09  N13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      N13    3 C08 HN13 HN1A
CONECT      C21    3 C01  C22  C24
CONECT      C22    2 C21  N23
CONECT      N23    1 C22
CONECT      C24    3 C21  N25  S26
CONECT      N25    3 C24 HN25 HN2A
CONECT      S26    2 C24  C27
CONECT      C27    3 S26  C28  C32
CONECT      C28    3 C27  C29  N33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N33    3 C28 HN33 HN3A
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
END   
HET    5BM             42
HETNAM     5BM (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}buta
HETNAM   2 5BM nedinitrile
FORMUL      5BM    C18 H16 N6 S2

RESIDUE   5BN     38
CONECT      N22    3 C21 H221 H222
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    4 C21  N19 H201 H202
CONECT      N19    3 C20  C7   H19
CONECT      C7     3 N19  C8   C4
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C15  N18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C14  C17  H18
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C6   H12
CONECT      C6     3 N12  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F    C4
CONECT      F      1 C3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C10  C6   C4
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 N19
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H12    1 N12
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    5BN             38
HETNAM     5BN 5-[(2-AMINOETHYL)AMINO]-6-FLUORO-3-(1H-PYRROL-2-YL)BENZ
HETNAM   2 5BN O[CD]INDOL-2(1H)-ONE
FORMUL      5BN    C17 H15 F1 N4 O1

RESIDUE   5BO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT     BRAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3BRAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5BO             57
HETNAM     5BO 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]
HETNAM   2 5BO -2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5BO    C20 H27 Br1 N4 O4 S1

RESIDUE   5BP     31
CONECT      N1     2 C2   N9
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   H7
CONECT      C10    3 C15  C3   N11
CONECT      C15    3 C10  C14  H15
CONECT      C17    4 N16  C18  C19  H17
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C10  C2
CONECT      N8     2 C7   N9
CONECT      N9     3 N1   C4   N8
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N16
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H14
CONECT      N16    3 C17  C12 HN16
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C17  C18  H19 H19A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    5BP             31
HETNAM     5BP N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-
HETNAM   2 5BP 2-amine
FORMUL      5BP    C13 H12 N6

RESIDUE   5BR     17
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5BR             17
HETNAM     5BR 1-BROMOPENTANE
FORMUL      5BR    C5 H11 Br1

RESIDUE   5BT     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    5BT             29
HETSYN     5BT 5-bromo-2'-doxy-D-cytidine
HETNAM     5BT 5-bromo-2'-deoxycytidine
FORMUL      5BT    C9 H12 Br1 N3 O4

RESIDUE   5BU     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    5BU             34
HETNAM     5BU 5-BROMO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5BU    C9 H12 Br1 N2 O9 P1

RESIDUE   5C1     23
CONECT      CAA    3 CAE  NAI  OAN
CONECT      OAB    2 NAL HOAB
CONECT      CAC    3 CAD  NAI  HAC
CONECT      CAD    3 CAC  CAF  OAN
CONECT      CAE    3 CAA  NAL  OAO
CONECT      CAF    3 CAD  CAG  CAK
CONECT      CAG    3 CAF  CAH  CL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      NAI    2 CAA  CAC
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      NAL    3 OAB  CAE HNAL
CONECT      OAN    2 CAA  CAD
CONECT      OAO    1 CAE
CONECT      CL     1 CAG
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
END   
HET    5C1             23
HETNAM     5C1 5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide
FORMUL      5C1    C10 H7 Cl1 N2 O3

RESIDUE   5CA     48
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    5CA             48
HETNAM     5CA 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE
FORMUL      5CA    C13 H19 N7 O7 S2

RESIDUE   5CB     55
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  O32
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    3 C27  C28  H26
CONECT      C27    3 C25  C26  N29
CONECT      C28    3 C26  C30  H28
CONECT      N29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 N29  C30  H31
CONECT      O32    1 C15
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    5CB             55
HETNAM     5CB N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OX
HETNAM   2 5CB O-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAM
HETNAM   3 5CB IDE
FORMUL      5CB    C22 H23 Cl2 N5 O2 S1

RESIDUE   5CD     31
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      O2'    2 C2'  H2'
CONECT      C2'    4 O2'  C3'  C1'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  CL  H5'1 H5'2
CONECT      CL     1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 O2'
CONECT      HA     1 C2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
END   
HET    5CD             31
HETNAM     5CD 5'-CHLORO-5'-DEOXYADENOSINE
FORMUL      5CD    C10 H12 Cl1 N5 O3

RESIDUE   5CF     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
xxCONECT     HOP3    1 OP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
END   
HET    5CF             35
HETNAM     5CF 5-fluorocytidine 5'-(dihydrogen phosphate)
FORMUL      5CF    C9 H13 F1 N3 O8 P1

RESIDUE   5CG     32
CONECT     CL5'    1 C5'
CONECT      C5'    4CL5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5CG             32
HETNAM     5CG 5'-CHLORO-5'-DEOXY-GUANOSINE
FORMUL      5CG    C10 H12 Cl1 N5 O4

RESIDUE   5CH     39
CONECT      N9     2 C10  C8
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O24    1 S21
CONECT      S21    4 O24  O23  C22  C1
CONECT      O23    1 S21
CONECT      C22    4 S21  H22 H22A H22B
CONECT      C1     3 C2   C6   S21
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12 CL20  C10
CONECT     CL20    1 C11
CONECT      C10    3 N9   C11  H10
CONECT      C8     3 N9   C7   C13
CONECT      C13    3 C8   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C19  N15
CONECT      C19    4 C16  H19 H19A H19B
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  H14
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H14    1 C14
END   
HET    5CH             39
HETNAM     5CH 5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bi
HETNAM   2 5CH pyridine
FORMUL      5CH    C18 H15 Cl1 N2 O2 S1

RESIDUE   5CI     51
CONECT      O41    2 C51  H1
CONECT      C51    3 O41  O31  C41
CONECT      O31    1 C51
CONECT      C41    4 C51  C31  H2   H3
CONECT      C31    4 C41  C21  O71  C61
CONECT      C21    4 C31  C11  H4   H5
CONECT      C11    3 C21  O21  O11
CONECT      O21    1 C11
CONECT      O11    2 C11  H6
CONECT      O71    2 C31  H7
CONECT      C61    3 C31  O51  N5'
CONECT      O51    1 C61
CONECT      N5'    3 C61  C5'  H8
CONECT      C5'    4 N5'  C4'  H9   H10
CONECT      C4'    4 C5'  O4'  C3'  H11
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C1'    4 O4'  C2'  N9   H16
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H17
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H18  H19
CONECT      H1     1 O41
CONECT      H2     1 C41
CONECT      H3     1 C41
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 O11
CONECT      H7     1 O71
CONECT      H8     1 N5'
CONECT      H9     1 C5'
CONECT      H10    1 C5'
CONECT      H11    1 C4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C1'
CONECT      H17    1 C2
CONECT      H18    1 N6
CONECT      H19    1 N6
END   
HET    5CI             51
HETNAM     5CI 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropa
HETNAM   2 5CI noyl]amino}-5'-deoxyadenosine
FORMUL      5CI    C16 H19 Br1 N6 O9

RESIDUE   5CL     12
CONECT      C1     3 C2   C6   CL5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL4
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   CL3
CONECT      CL1    1 C4
CONECT      CL2    1 C5
CONECT      CL3    1 C6
CONECT      CL4    1 C3
CONECT      CL5    1 C1
CONECT      H2     1 C2
END   
HET    5CL             12
HETNAM     5CL 1,2,3,4,5-PENTACHLOROBENZENE
FORMUL      5CL    C6 H1 Cl5

RESIDUE   5CM     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5CM             37
HETNAM     5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5CM    C10 H16 N3 O7 P1

RESIDUE   5CN     46
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C8   C11  H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      C9     4 C10  N1   H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C4   O1  H131 H132
CONECT      C14    3 C15  N2   O2
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  H16
CONECT      C19    2 C18  N3
CONECT      C4     3 C3   C13  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N1     3 C1   C8   C9
CONECT      O1     2 C13  HO1
CONECT      N2     3 C14  C6   HN2
CONECT      O2     1 C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  O3
CONECT      O3     2 C15  C18
CONECT      N3     1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H17    1 C17
END   
HET    5CN             46
HETNAM     5CN 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-M
HETNAM   2 5CN ETHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE
FORMUL      5CN    C19 H21 N3 O3

RESIDUE   5CO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT     CLAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3CLAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5CO             57
HETNAM     5CO 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl
HETNAM   2 5CO ]-2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5CO    C20 H27 Cl1 N4 O4 S1

RESIDUE   5CP     47
CONECT      C4     3 C5   N3   N1G
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   N1X
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C1U    4 C1W  C1T  H1U H1UA
CONECT      C1W    4 C1U  C1T  H1W H1WA
CONECT      C1T    4 C1U  C1W  C1R  H1T
CONECT      C1R    3 C1T  C1S  N1Q
CONECT      C1S    3 C1R  C1H  H1S
CONECT      N1Q    3 C1R  N1P HN1Q
CONECT      N1P    2 N1Q  C1H
CONECT      C1H    3 C1S  N1P  N1G
CONECT      N1G    3 C4   C1H HN1G
CONECT      N1X    3 C6   C1Y HN1X
CONECT      C1Y    4 N1X  H1Y H1YA H1YB
CONECT      C2     3 N1   N3   N1I
CONECT      N1I    3 C2   C1J HN1I
CONECT      C1J    3 N1I  C1O  C1K
CONECT      C1O    3 C1J  C1N  H1O
CONECT      C1N    3 C1O  C1M  H1N
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1K  C1M  H1L
CONECT      C1M    3 C1N  C1L  C1V
CONECT      C1V    4 C1M  C1Z  H1V H1VA
CONECT      C1Z    2 C1V  N1A
CONECT      N1A    1 C1Z
CONECT      H5     1 C5
CONECT      H1U    1 C1U
CONECT     H1UA    1 C1U
CONECT      H1W    1 C1W
CONECT     H1WA    1 C1W
CONECT      H1T    1 C1T
CONECT      H1S    1 C1S
CONECT     HN1Q    1 N1Q
CONECT     HN1G    1 N1G
CONECT     HN1X    1 N1X
CONECT      H1Y    1 C1Y
CONECT     H1YA    1 C1Y
CONECT     H1YB    1 C1Y
CONECT     HN1I    1 N1I
CONECT      H1O    1 C1O
CONECT      H1N    1 C1N
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1V    1 C1V
CONECT     H1VA    1 C1V
END   
HET    5CP             47
HETNAM     5CP [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methyl
HETNAM   2 5CP amino)pyrimidin-2-yl}amino)phenyl]acetonitrile
FORMUL      5CP    C19 H20 N8

RESIDUE   5CS     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CI     4 NI   CJ   CF   HI
CONECT      NI     3 CI   HN1 HN2A
CONECT      CJ     3 CI   OJ1  OJ2
CONECT      OJ1    2 CJ   HJ1
CONECT      OJ2    1 CJ
CONECT      CF     4 CI   OF   CE   HF
CONECT      OF     2 CF   NX
CONECT      NX     3 OF   CD   HX
CONECT      CD     4 SG   NX   CE   HD
CONECT      CE     4 CF   CD   HE3  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HI     1 CI
CONECT      HN1    1 NI
CONECT     HN2A    1 NI
CONECT      HJ1    1 OJ1
CONECT      HF     1 CF
CONECT      HX     1 NX
CONECT      HD     1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HXT    1 OXT
END   
HET    5CS             32
HETNAM     5CS 2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
FORMUL      5CS    C8 H15 N3 O5 S1

RESIDUE   5CU     15
CONECT      O53    1 C51
CONECT      C51    3 O53  O52  C5
CONECT      O52    2 C51  H1
CONECT      C5     3 C51  C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   H2
CONECT      C6     3 C5   N1   H4
CONECT      H1     1 O52
CONECT      H3     1 N3
CONECT      H4     1 C6
CONECT      H2     1 N1
END   
HET    5CU             15
HETNAM     5CU 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic aci
HETNAM   2 5CU d
FORMUL      5CU    C5 H4 N2 O4

RESIDUE   5CY     74
CONECT      N1     3 C10  C11  C14
CONECT      C1     4 C2   H1   H2   H3
CONECT      O1     2 C13  H4
CONECT      C10    3 N1   C20  C9
CONECT      C11    4 N1   C12  H5   H6
CONECT      C12    4 C11  C13  H7   H8
CONECT      C13    4 O1   C12  H9   H10
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C14  C18  C20
CONECT      O2     2 C25  H15
CONECT      C2     4 C1   C3   C31  C4
CONECT      N2     3 C23  C26  C4
CONECT      C20    4 C10  C19  C21  C22
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C20  H19  H20  H21
CONECT      C23    4 N2   C24  H22  H23
CONECT      C24    4 C23  C25  H24  H25
CONECT      C25    4 O2   C24  H26  H27
CONECT      C26    3 N2   C27  C31
CONECT      C27    3 C26  C28  H28
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C3     4 C2   H31  H32  H33
CONECT      C30    3 C29  C31  H34
CONECT      C31    3 C2   C26  C30
CONECT      C4     3 C2   N2   C5
CONECT      C5     3 C4   C6   H36
CONECT      C6     3 C5   C7   H37
CONECT      C7     3 C6   C8   H38
CONECT      C8     3 C7   C9   H39
CONECT      C9     3 C10  C8   H40
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O1
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 O2
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C27
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C30
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 C8
CONECT      H40    1 C9
END   
HET    5CY             74
HETSYN     5CY  	N,N'-(dipropyl)-tetramethylindodicarbocyanine 
HETNAM     5CY 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl
HETNAM   2 5CY )-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3
HETNAM   3 5CY -dien-1-yl}-3,3-dimethyl-3H-indolium
FORMUL      5CY    C31 H39 N2 O2 1+

RESIDUE   5DE     36
CONECT      O19    1 C15
CONECT      C15    3 O19  O16  C7
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C7     3 C15  C8   C5
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 C8   N4
CONECT      C9     4 C8   H91  H92  H93
CONECT      C5     3 C7   C6   N4
CONECT      C6     4 C5   H61  H62  H63
CONECT      N4     3 N10  C5   C3
CONECT      C3     3 N4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C13  H1
CONECT      C11    3 C3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  N14
CONECT      N14    3 C13 H141 H142
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    5DE             36
HETNAM     5DE 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 5DE  ACID ETHYL ESTER
FORMUL      5DE    C14 H17 N3 O2

RESIDUE   5DI     21
CONECT      C1     4 C2   O5  H11C H12C
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3C
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   O4   C5   H4C
CONECT      O4     2 C4   H4O
CONECT      C5     4 C4   O5   C6   F1
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6O
CONECT      F1     1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H3C    1 C3
CONECT      H3O    1 O3
CONECT      H4C    1 C4
CONECT      H4O    1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6O    1 O6
END   
HET    5DI             21
HETNAM     5DI 2-OXO-1,2,DIDEOXY-5F-D-IDOPYRANOSE
FORMUL      5DI    C6 H9 F1 O5

RESIDUE   5DM     41
CONECT      O      1 C1
CONECT      C1     3 O    CA1  OXT
CONECT      N1     3 CA1  C    HN1
CONECT      SD     2 CE   CG1
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    4 SD   CB1  HG1 HG1A
CONECT      C      4 N1   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN1    1 N1
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    5DM             41
HETNAM     5DM N-[(2S)-2-amino-3-phenylpropyl]-D-methionine
FORMUL      5DM    C14 H22 N2 O2 S1

RESIDUE   5DP     91
CONECT      C1     4 C2   C30  O3   H1
CONECT      C2     4 C1   O4   C28  H2
CONECT      C3     4 C4   C7   O8   H3
CONECT      O1     2 C29  C30
CONECT      O2     2 C31  HO2
CONECT      O14    1 C15
CONECT      C15    3 O14  C16  N1
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N2   H19 H19A
CONECT      N2     3 C19  C23  C20
CONECT      C23    3 N2   O15  C22
CONECT      O15    1 C23
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    3 N2   C21  O16
CONECT      O16    1 C20
CONECT      N1     3 C15  C14  HN1
CONECT      C14    4 N1   C13  H14 H14A
CONECT      C13    4 C14  O13  H13 H13A
CONECT      O13    2 C13  C12
CONECT      C12    4 O13  C11  H12 H12A
CONECT      C11    4 C12  O12  H11 H11A
CONECT      O12    2 C11  C10
CONECT      C10    4 O12  C9   H10 H10A
CONECT      C9     4 C10  O11  H9   H9A
CONECT      O11    2 C9   C6
CONECT      C6     4 O11  C5   O6   H6
CONECT      C5     4 C6   O10  C4   H5
CONECT      O10    2 C5  HO10
CONECT      C4     4 C3   C5   O9   H4
CONECT      O9     2 C4   HO9
CONECT      C7     4 C3   C8   O6   H7
CONECT      C8     4 C7   O7   H8   H8A
CONECT      O7     2 C8   HO7
CONECT      O6     2 C6   C7
CONECT      O8     2 C3   C29
CONECT      C29    4 O1   O8   C28  H29
CONECT      C30    4 C1   O1   C31  H30
CONECT      C31    4 O2   C30  H31 H31A
CONECT      O3     2 C1   HO3
CONECT      O4     2 C2   HO4
CONECT      C28    4 C2   C29  O5   H28
CONECT      O5     2 C28  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN1    1 N1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HO10    1 O10
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO7    1 O7
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H28    1 C28
CONECT      HO5    1 O5
END   
HET    5DP             91
HETNAM     5DP 5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-i
HETNAM   2 5DP dopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)et
HETNAM   3 5DP hyl]pentanamide
FORMUL      5DP    C27 H46 N2 O16

RESIDUE   5DR     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAO
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAP
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAL    3 CAM  CAW  HAL
CONECT      CAM    3 CAL  CAZ  HAM
CONECT      CAN    3 CAW  CAX  HAN
CONECT      CAO    4 C4   CAA  HAO HAOA
CONECT      CAP    4 CAE  CAX  HAP HAPA
CONECT      OAS    2 CAB  CAZ
CONECT      CAV    3 CAJ  CAK  CAW
CONECT      CAW    3 CAL  CAN  CAV
CONECT      CAX    3 CAN  CAP  CAZ
CONECT      CAZ    3 CAM  OAS  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    5DR             49
HETNAM     5DR 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr
HETNAM   2 5DR imidine-2,4-diamine
FORMUL      5DR    C22 H22 N4 O1

RESIDUE   5DS     25
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   S1   N2
CONECT      S1     2 C3   C4
CONECT      N2     2 C3   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 S1   N3   C5
CONECT      C5     4 C4   N4   S2   H5
CONECT      N4     3 C5  HN41 HN42
CONECT      S2     4 C5   O2   O3   N5
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      N5     3 S2  HN51 HN52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    5DS             25
HETNAM     5DS (R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]
HETNAM   2 5DS METHANESULFONAMIDE
FORMUL      5DS    C5 H11 N5 O2 S2

RESIDUE   5EA     50
CONECT      I1     1 C23
CONECT      C23    3 I1   C21  C19
CONECT      C21    3 C23  C16  H21
CONECT      C16    3 C21  C10  H16
CONECT      C19    3 C23  C15  H19
CONECT      C15    3 C19  F20  C10
CONECT      F20    1 C15
CONECT      C10    3 C16  C15  N5
CONECT      N5     3 C10  C2   HN5
CONECT      C2     3 N5   C6   C1
CONECT      C6     3 C2   F1   C11
CONECT      F1     1 C6
CONECT      C11    3 C6   F17  C9
CONECT      F17    1 C11
CONECT      C9     3 C11  C4   H9
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O7   N8
CONECT      O7     2 C3   C13
CONECT      C13    3 O7   N14  N18
CONECT      N14    2 C13  N8
CONECT      N8     2 C3   N14
CONECT      N18    3 C13  C22  H18
CONECT      C22    4 N18  C24 H221 H222
CONECT      C24    4 C22  N26 H241 H242
CONECT      N26    3 C24  C27  C28
CONECT      C27    4 N26  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N26  C30 H281 H282
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    5EA             50
HETNAM     5EA 5-{3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]PHENYL}
HETNAM   2 5EA -N-(2-MORPHOLIN-4-YLETHYL)-1,3,4-OXADIAZOL-2-AMINE
FORMUL      5EA    C20 H19 F3 I1 N5 O2

RESIDUE   5EE     35
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  S3   C30
CONECT      S3     2 C24  C27
CONECT      C27    3 S3   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   CL2
CONECT      C8     3 C5   C6   CL1
CONECT      CL1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      CL2    1 C6
CONECT      H22    1 N22
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5EE             35
HETNAM     5EE 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMI
HETNAM   2 5EE NO)-4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5EE    C14 H10 Cl2 N2 O3 S4

RESIDUE   5EH     42
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C04
CONECT      C03    4 N02  H03 H03A H03B
CONECT      C04    4 N02  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C21
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  C14
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C07  C16  C20
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    5EH             42
HETNAM     5EH (3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl
HETNAM   2 5EH propan-1-amine
FORMUL      5EH    C19 H21 N1 O1

RESIDUE   5EL     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  C13  O1
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  C11  C15
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N1   C14 H151 H152
CONECT      O1     2 C9   HA
CONECT      O2     2 C3   C16
CONECT      C16    3 O2   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O3   N2
CONECT      O3     1 C22
CONECT      N2     3 C22  C23  HB
CONECT      C23    4 N2   C24 H231 H232
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N3   H26
CONECT      N3     2 C26  C27
CONECT      C27    3 N3   C28  H27
CONECT      C28    3 C24  C27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HA     1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HB     1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    5EL             61
HETNAM     5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYN
HETNAM   2 5EL YL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
FORMUL      5EL    C28 H27 N3 O3

RESIDUE   5EO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBA  HAC HACA HACB
CONECT      OAD    1 CAZ
CONECT      OAE    1 SBC
CONECT      OAF    1 SBC
CONECT      CAG    3 CAH  CAV  HAG
CONECT      CAH    3 CAG  CAW  HAH
CONECT      CAI    3 CAV  CAX  HAI
CONECT      CAJ    3 CAU  CAZ  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAU  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBA  HAN HANA
CONECT      CAO    4 CAQ  NBA  HAO HAOA
CONECT      CAP    4 CAN  NBB  HAP HAPA
CONECT      CAQ    4 CAO  NBB  HAQ HAQA
CONECT      NAR    2 CAU  CAY
CONECT      NAS    3 CAY  CAZ HNAS
CONECT      OAT    2 CAM  CAW
CONECT      CAU    3 CAJ  CAL  NAR
CONECT      CAV    3 CAG  CAI  SBC
CONECT      CAW    3 CAH  OAT  CAX
CONECT      CAX    3 CAI  CAW  CAY
CONECT      CAY    3 NAR  NAS  CAX
CONECT      CAZ    3 OAD  CAJ  NAS
CONECT      NBA    3 CAC  CAN  CAO
CONECT      NBB    3 CAP  CAQ  SBC
CONECT      SBC    4 OAE  OAF  CAV  NBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5EO             57
HETNAM     5EO 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propo
HETNAM   2 5EO xyphenyl}pyrimidin-4(3H)-one
FORMUL      5EO    C20 H28 N4 O4 S1

RESIDUE   5EY     49
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   HA
CONECT      C4     3 C3   C5   H4
CONECT      C12    3 C13  C11  H12
CONECT      C1     3 C2   C6   H1
CONECT      C13    3 C12  C14  H13
CONECT      C5     3 C4   C6   C9
CONECT      C11    3 C12  C16  C10
CONECT      C16    3 C11  C15  C17
CONECT      C6     3 C1   C5   C7
CONECT      C14    3 C13  C15  O23
CONECT      C15    3 C16  C14  O20
CONECT      C9     3 C5   C10  C8
CONECT      C10    3 C11  C9   H10
CONECT      C17    3 C16  O19  O18
CONECT      C26    3 C25  O28  O27
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C22    4 C21  O23 H22A H22B
CONECT      C8     4 C9   C7   O29  H8
CONECT      C21    4 C22  C24  O20  H21
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C21  C25 H241 H242
CONECT      O19    2 C17  H19
CONECT      O28    2 C26  H28
CONECT      O18    1 C17
CONECT      O27    1 C26
CONECT      O23    2 C14  C22
CONECT      O20    2 C15  C21
CONECT      O29    2 C8   H29
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT      H19    1 O19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H21    1 C21
CONECT      H29    1 O29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H22A    1 C22
CONECT      H12    1 C12
CONECT     H22B    1 C22
END   
HET    5EY             49
HETNAM     5EY (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-
HETNAM   2 5EY 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz
HETNAM   3 5EY odioxine-5-carboxylic acid
FORMUL      5EY    C22 H20 O7

RESIDUE   5EZ     34
CONECT      N1     3 C2   C3   H1
CONECT      C2     4 N1   C4  H21C H22C
CONECT      C3     4 N1   C5  H31C H32C
CONECT      C4     4 C2   C5   C6   H4
CONECT      C5     4 C3   C4  H51C H52C
CONECT      C6     4 C4   O7  H61C H62C
CONECT      O7     2 C6   C11
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C11  CL2
CONECT      C11    3 O7   C9   C13
CONECT      C13    3 C11  C15 H131
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C13  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 C14  N18  O21
CONECT      O21    1 C19
CONECT      CL2    1 C9
CONECT      H1     1 N1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
END   
HET    5EZ             34
HETNAM     5EZ 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H
HETNAM   2 5EZ )-one
FORMUL      5EZ    C14 H15 Cl1 N2 O2

RESIDUE   5F1     30
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    5F1             30
HETNAM     5F1 5'-FLUORO-2',5'-DIDEOXYADENOSINE
FORMUL      5F1    C10 H12 F1 N5 O2

RESIDUE   5FA     57
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2D
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   H3E
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H2D    1 O2D
xxCONECT      H2E    1 O2E
xxCONECT      H3E    1 O3E
END   
HET    5FA             57
HETNAM     5FA ADENOSINE-5'-PENTAPHOSPHATE
FORMUL      5FA    C10 H18 N5 O19 P5

RESIDUE   5FB     42
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    2 C21  N23
CONECT      C24    3 C21  C25  H24
CONECT      C26    4 C25  F27  F28  F29
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C16
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C14
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  S08  C12  H07
CONECT      S08    2 C07  C09
CONECT      C09    3 S08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12 HN11
CONECT      C12    3 C07  N11  O13
CONECT      O13    1 C12
CONECT      C14    3 C15  C05  H14
CONECT      C16    3 C15  C03  O17
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  C19  C25
CONECT      C19    3 C20  C18  H19
CONECT      N23    1 C22
CONECT      C25    3 C24  C26  C18
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT      H19    1 C19
END   
HET    5FB             42
HETNAM     5FB 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-me
HETNAM   2 5FB thoxyphenoxy)-3-(trifluoromethyl)benzonitrile
FORMUL      5FB    C19 H13 F3 N2 O4 S1

RESIDUE   5FC     36
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   C5A
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5A    3 C5   O5A  H5A
CONECT      O5A    1 C5A
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5A    1 C5A
xxCONECT     HOP3    1 OP3
END   
HET    5FC             36
HETSYN     5FC 2'-DEOXY-5-FORMYLCYTIDINE-5'-MONOPHOSPHATE
HETNAM     5FC 5-FORMYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5FC    C10 H14 N3 O8 P1

RESIDUE   5FD     33
CONECT      O2'    2 C2'  HO2
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4' H3''
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  F19 H5'1 H5'2
CONECT      F19    1 C5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     4 N7   C4   C6   H55
CONECT      C4     4 N9   C5   N3   H44
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N6
CONECT      N6     2 C6   HN2
CONECT      HO2    1 O2'
CONECT      H2'    1 C2'
CONECT     H3''    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT      H55    1 C5
CONECT      H44    1 C4
CONECT      HC2    1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N6
END   
HET    5FD             33
HETNAM     5FD 5'-FLUORO-5'-DEOXYADENOSINE
FORMUL      5FD    C10 H14 F1 N5 O3

RESIDUE   5FE     96
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      C21    3 C22  O21  N20
CONECT      O21    1 C21
CONECT      N20    3 C21  C19  H20
CONECT      C19    4 N20  C18  C36  H19
CONECT      C18    3 C19  O18  N17
CONECT      O18    1 C18
CONECT      C36    4 C19  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15  C33  H16
CONECT      C15    3 C16  O15  N14
CONECT      O15    1 C15
CONECT      C33    4 C16  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      N14    3 C15  C12  H14
CONECT      C9     3 C10  O9   N8
CONECT      F1     1 C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      F2     1 C13
CONECT      O9     1 C9
CONECT      C11    4 C10  O11  C12  H11
CONECT      F3     1 C13
CONECT      O11    2 C11  H1
CONECT      C12    4 N14  C11  C13  H12
CONECT      C13    4 F1   F2   F3   C12
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C6   C29  H7
CONECT      C6     3 C7   O6   N5
CONECT      O6     1 C6
CONECT      C29    4 C7  H291 H292 H293
CONECT      N5     3 C6   C4   HN5
CONECT      C1     3 O1   C2   O2
CONECT      F4     1 C25
CONECT      O1     2 C1   CA
CONECT      C2     4 C1   C3   H21  H22
CONECT      F5     1 C25
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F6     1 C25
CONECT      O3     2 C3   HO3
CONECT      C4     4 N5   C3   C25  H4
CONECT      C25    4 F4   F5   F6   C4
CONECT      CA     4 O1   HA1  HA2  HA3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 N20
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H17    1 N17
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H14    1 N14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN5    1 N5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
END   
HET    5FE             96
HETNAM     5FE 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FE XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FE TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FE O]-PENTANOIC ACID METHYL ESTER
FORMUL      5FE    C29 H47 F6 N5 O9

RESIDUE   5FH     24
CONECT      N1     3 C1   C3   H1
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   H2
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 N1   C2   C4   H3
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     3 C4   C7   C10
CONECT      C6     3 C9   C10  H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 C5   C6   H10
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H2     1 N2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    5FH             24
HETNAM     5FH (5S)-5-benzylimidazolidine-2,4-dione
FORMUL      5FH    C10 H10 N2 O2

RESIDUE   5FI     49
CONECT      C4     3 C5   N3   NBA
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 C5   N1   H1
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      FAB    1 CBB
CONECT      CBB    4 FAB  FAC  FAD  CAU
CONECT      FAC    1 CBB
CONECT      FAD    1 CBB
CONECT      CAU    3 CBB  CAE  CAI
CONECT      CAE    3 CAU  CAF  H2
CONECT      CAF    3 CAE  CAY  H3
CONECT      CAI    3 CAU  CAX  H4
CONECT      CAX    3 CAI  CAY  NAR
CONECT      CAY    3 CAF  CAX  NAS
CONECT      NAS    3 CAY  CAV  H5
CONECT      NAR    2 CAX  CAV
CONECT      CAV    3 NAS  NAR  CAO
CONECT      CAO    4 CAV  NAZ  H7   H8
CONECT      NAZ    3 CAO  CAL  CAK
CONECT      CAL    4 NAZ  CAN  H10  H11
CONECT      CAN    4 CAL  NBA  H12  H13
CONECT      CAK    4 NAZ  CAM  H14  H15
CONECT      CAM    4 CAK  NBA  H16  H17
CONECT      NBA    3 C4   CAN  CAM
CONECT      CAJ    4 C5   CAA  H18  H19
CONECT      CAA    4 CAJ  H20  H21  H22
CONECT      C2     3 N1   N3   H23
CONECT      H1     1 C6
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 C2
CONECT      H5     1 NAS
END   
HET    5FI             49
HETNAM     5FI 2-{[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-5-(
HETNAM   2 5FI trifluoromethyl)-1H-benzimidazole
FORMUL      5FI    C19 H21 F3 N6

RESIDUE   5FN     27
CONECT      F1     1 C5
CONECT      C5     4 F1   C6   C4   O23
CONECT      C6     4 C5   O24 H61C H62C
CONECT      O24    2 C6   H24
CONECT      C4     4 C5   O22  C3   H4
CONECT      O22    2 C4   H22
CONECT      C3     4 C4   O21  C2   H3
CONECT      O21    2 C3   H21
CONECT      O23    2 C5   C1
CONECT      C1     4 O23  O1   C2   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C9   N1
CONECT      C9     4 C7  H91C H92C H93C
CONECT      N1     2 C7   C2
CONECT      C2     4 C3   C1   N1   H2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H24    1 O24
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT      H21    1 O21
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    5FN             27
HETNAM     5FN (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-
HETNAM   2 5FN 5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-D
HETNAM   3 5FN IOL
FORMUL      5FN    C8 H12 F1 N1 O5

RESIDUE   5FO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT      FAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 FAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5FO             57
HETNAM     5FO 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl
HETNAM   2 5FO ]-2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5FO    C20 H27 F1 N4 O4 S1

RESIDUE   5FP     93
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C39  C24  H23
CONECT      C39    4 C23 H391 H392 H393
CONECT      C24    4 C23 H241 H242 H243
CONECT      C21    3 C22  O21  N20
CONECT      O21    1 C21
CONECT      N20    3 C21  C19  H20
CONECT      C19    4 N20  C18  C36  H19
CONECT      C18    3 C19  O18  N17
CONECT      O18    1 C18
CONECT      C36    4 C19  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      N17    3 C18  C16  H17
CONECT      C16    4 N17  C15  C33  H16
CONECT      C15    3 C16  O15  N14
CONECT      O15    1 C15
CONECT      C33    4 C16  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      N14    3 C15  C12  H14
CONECT      C9     3 C10  O9   N8
CONECT      F1     1 C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      F2     1 C13
CONECT      O9     1 C9
CONECT      C11    4 C10  O11  C12  H11
CONECT      F3     1 C13
CONECT      O11    2 C11  H1
CONECT      C12    4 N14  C11  C13  H12
CONECT      C13    4 F1   F2   F3   C12
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C6   C29  H7
CONECT      C6     3 C7   O6   N5
CONECT      O6     1 C6
CONECT      C29    4 C7  H291 H292 H293
CONECT      N5     3 C6   C4   HN5
CONECT      C1     3 O2   C2   O1
CONECT      F4     1 C25
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      F5     1 C25
CONECT      O1     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F6     1 C25
CONECT      O3     2 C3   HO3
CONECT      C4     4 N5   C3   C25  H4
CONECT      C25    4 F4   F5   F6   C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 N20
CONECT      H19    1 C19
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H17    1 N17
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H14    1 N14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN5    1 N5
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
END   
HET    5FP             93
HETNAM     5FP 5,5,5-TRIFLUORO-3-HYDROXY-4-[2-(5,5,5-TRIFLUORO-3-HYDRO
HETNAM   2 5FP XY-4-{3-METHYL-2-[3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BU
HETNAM   3 5FP TYRYLAMINO]-BUTYRYLAMINO}-PENTANOYLAMINO)-PROPIONYLAMIN
HETNAM   4 5FP O]-PENTANOIC ACID
FORMUL      5FP    C28 H45 F6 N5 O9

RESIDUE   5FR     75
CONECT      C26    4 C17 H126 H226 H326
CONECT      C17    3 C26  C12  N16
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  N14  H13
CONECT      C11    3 C12  C10  N15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N14  N8
CONECT      CL     1 C61
CONECT      C61    3 CL   C68  C62
CONECT      C68    3 C61  C67  H68
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C69  C66
CONECT      C69    4 C63  C70 H169 H269
CONECT      C70    4 C69  C71 H170 H270
CONECT      C71    3 C70  O73  N72
CONECT      O73    1 C71
CONECT      N72    3 C71 H172 H272
CONECT      C66    3 C63  C67  H66
CONECT      C67    3 C68  C66  N15
CONECT      N15    3 C11  C67  N16
CONECT      N16    2 C17  N15
CONECT      N14    2 C13  C9
CONECT      N8     3 C9   C57  HN8
CONECT      C57    3 N8   C56  C52
CONECT      C56    3 C57  C55  H56
CONECT      C55    3 C56  C50  H55
CONECT      C52    3 C57  O53  C51
CONECT      O53    2 C52  C54
CONECT      C54    4 O53 H154 H254 H354
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C55  C51  C41
CONECT      C41    3 C50  O40  N42
CONECT      O40    1 C41
CONECT      N42    3 C41  C43 HN42
CONECT      C43    4 N42  C44  C45  H43
CONECT      C44    4 C43  C49 H144 H244
CONECT      C49    4 C44  N47 H149 H249
CONECT      N47    3 C49  C48  C46
CONECT      C48    4 N47 H148 H248 H348
CONECT      C46    4 N47  C45 H146 H246
CONECT      C45    4 C43  C46 H145 H245
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H326    1 C26
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H68    1 C68
CONECT      H62    1 C62
CONECT     H169    1 C69
CONECT     H269    1 C69
CONECT     H170    1 C70
CONECT     H270    1 C70
CONECT     H172    1 N72
CONECT     H272    1 N72
CONECT      H66    1 C66
CONECT      HN8    1 N8
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT     H154    1 C54
CONECT     H254    1 C54
CONECT     H354    1 C54
CONECT      H51    1 C51
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT     H144    1 C44
CONECT     H244    1 C44
CONECT     H149    1 C49
CONECT     H249    1 C49
CONECT     H148    1 C48
CONECT     H248    1 C48
CONECT     H348    1 C48
CONECT     H146    1 C46
CONECT     H246    1 C46
CONECT     H145    1 C45
CONECT     H245    1 C45
END   
HET    5FR             75
HETSYN     5FR 4-{1-[3-(2-carbamoyl-ethyl)-5-chloro-phenyl]-3-methyl-1
HETSYN   2 5FR H-pyrazolo[4,3-c]pyridin-6-ylamino}-3-methoxy-N-(1-meth
HETSYN   3 5FR yl-piperidin-4-yl)-benzamide
HETNAM     5FR 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl
HETNAM   2 5FR -1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-m
HETNAM   3 5FR ethylpiperidin-4-yl)benzamide
FORMUL      5FR    C30 H34 Cl1 N7 O3

RESIDUE   5FU     34
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     HO'2    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H6     1 C6
CONECT      H3     1 N3
END   
HET    5FU             34
HETNAM     5FU 5-FLUORO-URIDINE-5'-MONOPHOSPHATE
FORMUL      5FU    C9 H12 F1 N2 O9 P1

RESIDUE   5FW     32
CONECT      CAI    4 CAG HAI1 HAI2 HAI3
CONECT      CAG    4 CAI  CAJ  NAD  HAG
CONECT      CAJ    4 CAG HAJ1 HAJ2 HAJ3
CONECT      NAD    3 CAG  CAF  HAD
CONECT      CAF    4 NAD  CAE HAF1 HAF2
CONECT      CAE    4 CAF  OAA  CAH  HAE
CONECT      OAA    2 CAE  HAA
CONECT      CAH    3 CAE  CAK  CAL
CONECT      CAK    3 CAH  CAM  HAK
CONECT      CAL    3 CAH  CAN  HAL
CONECT      CAN    3 CAL  CAO  HAN
CONECT      CAO    3 CAN  OAC  CAM
CONECT      OAC    2 CAO  HAC
CONECT      CAM    3 CAK  CAO  OAB
CONECT      OAB    2 CAM  HAB
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAG    1 CAG
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAD    1 NAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAE    1 CAE
CONECT      HAA    1 OAA
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAC    1 OAC
CONECT      HAB    1 OAB
END   
HET    5FW             32
HETNAM     5FW ISOPRENALINE
FORMUL      5FW    C11 H17 N1 O3

RESIDUE   5FX     19
CONECT      C1     4 O1   C2  H11C H12C
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   F   H51C H52C
CONECT      F      1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    5FX             19
HETNAM     5FX 5-deoxy-5-fluoro-D-xylulose
FORMUL      5FX    C5 H9 F1 O4

RESIDUE   5GF     24
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1   H1
CONECT      F      1 C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 O6   C5   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C5     4 O5   F    C4   C6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    5GF             24
HETNAM     5GF 5-FLUORO-BETA-D-GLUCOPYRANOSE
FORMUL      5GF    C6 H11 F1 O6

RESIDUE   5GP     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    5GP             38
HETNAM     5GP GUANOSINE-5'-MONOPHOSPHATE
FORMUL      5GP    C10 H14 N5 O8 P1

RESIDUE   5GW     49
CONECT      CAM    3 CAK  CAU  H1
CONECT      CAK    3 CAM  CAJ  H2
CONECT      CAJ    3 CAK  CAL  H3
CONECT      CAL    3 CAJ  CAN  H4
CONECT      CAN    3 CAL  CAU  H5
CONECT      CAU    3 CAM  CAN  CAV
CONECT      CAV    3 CAU  CAO  CAW
CONECT      CAO    3 CAV  NBC  H6
CONECT      CAW    3 CAV  OAA  NAQ
CONECT      OAA    1 CAW
CONECT      NAQ    3 CAW  CAX  H7
CONECT      CAX    3 NAQ  OAB  NBC
CONECT      OAB    1 CAX
CONECT      NBC    3 CAO  CAX  C1'
CONECT      C1'    4 NBC  O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  PBE
CONECT      PBE    4 O5'  OAI  OAD  OAT
CONECT      OAI    2 PBE  H16
CONECT      OAD    1 PBE
CONECT      OAT    2 PBE  PBD
CONECT      PBD    4 OAT  OAG  OAH  OAC
CONECT      OAG    2 PBD  H17
CONECT      OAH    1 PBD
CONECT      OAC    2 PBD  H18
CONECT      H1     1 CAM
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAL
CONECT      H5     1 CAN
CONECT      H6     1 CAO
CONECT      H7     1 NAQ
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 OAI
xxCONECT      H17    1 OAG
xxCONECT      H18    1 OAC
END   
HET    5GW             49
HETNAM     5GW 5-phenyluridine 5'-(trihydrogen diphosphate)
FORMUL      5GW    C15 H18 N2 O12 P2

RESIDUE   5GZ     50
CONECT      CL     1 C18
CONECT      O01    1 S02
CONECT      S02    4 O01  C03  N20  O28
CONECT      C03    3 S02  C04  C06
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C08  H05
CONECT      C06    3 C03  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C05  C07  O09
CONECT      O09    2 C08  C10
CONECT      C10    3 O09  C11  C18
CONECT      C11    3 C10  N12  C15
CONECT      N12    3 C11  O13  O14
CONECT      O13    1 N12
CONECT      O14    1 N12
CONECT      C15    3 C11  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL   C10  C17
CONECT      N20    3 S02  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 N23  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O28    1 S02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    5GZ             50
HETNAM     5GZ 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]be
HETNAM   2 5GZ nzenesulfonamide
FORMUL      5GZ    C18 H22 Cl1 N3 O5 S1

RESIDUE    5H     38
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14  H11  H12
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C8   C3   H6
CONECT      C8     3 C5   C6   BR1
CONECT      BR1    1 C8
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      C3     3 C2   C6   H3
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H3     1 C3
END   
HET    5H              38
HETNAM     5H  5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO
HETNAM   2 5H  -2-THIONOTHIAZOLIDINE
FORMUL      5H     C16 H13 Br1 N2 O3 S3

RESIDUE   5H1     17
CONECT      O10    2 C5  HO10
CONECT      C5     3 O10  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C9
CONECT      N1     3 C8   C2   HN1
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   C3
CONECT      C3     3 C9   C2   H3
CONECT      C2     3 N1   C3   H2
CONECT     HO10    1 O10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
END   
HET    5H1             17
HETSYN     5H1 5-hydroxyindole
HETNAM     5H1 1H-indol-5-ol
FORMUL      5H1    C8 H7 N1 O1

RESIDUE   5HA     79
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C1   C2  H31A H32A
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C5   N2   C8   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O2   C9
CONECT      O2     1 C7
CONECT      O3     2 C5   HO3
CONECT      C8     4 C6   C29  H81  H82
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  O4   N4
CONECT      N3     3 C13  C16  S1
CONECT      O4     1 C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      S1     4 N3   C23  O5   O6
CONECT      C23    4 S1  H231 H232 H233
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C24  C28
CONECT      N4     3 C15  C17  HN4
CONECT      C17    4 N4   C18  C30  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    5HA             79
HETNAM     5HA N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPY
HETNAM   2 5HA L]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETH
HETNAM   3 5HA YL]ISOPHTHALAMIDE
FORMUL      5HA    C31 H38 N4 O5 S1

RESIDUE   5HC     38
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   O5  H5M2 H5M1
CONECT      O5     2 C5M  HO5
CONECT      C6     3 N1   C5   H6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4     1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      HO5    1 O5
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    5HC             38
HETNAM     5HC 2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosp
HETNAM   2 5HC hate)
FORMUL      5HC    C10 H16 N3 O8 P1

RESIDUE   5HD     38
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O14    2 C13 HO14
CONECT      C13    4 O14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C6   H10 H10A
CONECT      C6     4 C10  C7   C5   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O9   H8   H8A
CONECT      O9     2 C8   HO9
CONECT      C5     4 C1   C6   H5   H5A
CONECT      O4     2 C3   HO4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HO14    1 O14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO9    1 O9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO4    1 O4
END   
HET    5HD             38
HETNAM     5HD 5-(2-hydroxyethyl)nonane-1,9-diol
FORMUL      5HD    C11 H24 O3

RESIDUE   5HE     53
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19  O3   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      O3     2 C18  HA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 O23
END   
HET    5HE             53
HETNAM     5HE (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pent
HETNAM   2 5HE aenoic acid
FORMUL      5HE    C20 H30 O3

RESIDUE   5HG     30
CONECT      O36    1 P30
CONECT      P30    4 O36  O32  O34  C28
CONECT      O32    2 P30 HO32
CONECT      O34    2 P30 HO34
CONECT      C28    4 P30  O26 H281 H282
CONECT      O26    2 C28  C24
CONECT      C24    4 O26  C22 H241 H242
CONECT      C22    4 C24  N17 H221 H222
CONECT      N17    3 C22  C15  C3
CONECT      C15    3 N17  N13  H15
CONECT      N13    2 C15  C2
CONECT      C2     3 N13  C3   C1
CONECT      C3     3 N17  C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   N20
CONECT      N20    3 C1  H201 H202
xxCONECT     HO32    1 O32
xxCONECT     HO34    1 O34
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    5HG             30
HETNAM     5HG {[2-(6-AMINO-9H-PURIN-9-YL)ETHOXY]METHYL}PHOSPHONIC ACI
HETNAM   2 5HG D
FORMUL      5HG    C8 H12 N5 O4 P1

RESIDUE   5HI     72
CONECT      N1     3 C5   C7   C19
CONECT      N3     2 C5   C2
CONECT      C5     3 N1   N3   C27
CONECT      C6     4 C13  C19  C12  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   C14  C32  H1
CONECT      C14    4 C1   O5   H14 H14A
CONECT      O5     2 C14  HO5
CONECT      C32    3 C17  C26  C1
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      C2     3 N3   C3   C19
CONECT      C19    3 N1   C6   C2
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     2 C36  HO6
CONECT      O7     1 C36
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    5HI             72
HETNAM     5HI (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phen
HETNAM   2 5HI ylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-
HETNAM   3 5HI 3,5-dihydroxyheptanoic acid
FORMUL      5HI    C28 H34 F1 N3 O6

RESIDUE   5HK     55
CONECT      O5     1 C17
CONECT      C17    3 O5   N3   C16
CONECT      N3     3 C17  C19  C18
CONECT      C19    4 N3  H191 H193 H192
CONECT      C18    4 N3  H182 H181 H183
CONECT      C16    4 C17  C15  H9   H8
CONECT      C15    3 C16  C14  C20
CONECT      C14    3 C15  C13  H7
CONECT      C20    3 C15  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C13  N4
CONECT      C13    3 C14  C22  N2
CONECT      N2     3 C13  C12  H6
CONECT      C12    3 N2   O4   C11
CONECT      O4     1 C12
CONECT      N4     3 C22  C23  H12
CONECT      C23    3 N4   C11  C24
CONECT      C11    3 C12  C23  C10
CONECT      C10    3 C11  C9   H5
CONECT      C9     3 C10  C8   H4
CONECT      C24    3 C23  C8   H13
CONECT      C8     3 C9   C24  C4
CONECT      C4     3 C8   C5   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   O3   C1
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   H71  H72  H73
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C6   C2   N1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT     H191    1 C19
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H183    1 C18
CONECT      H9     1 C16
CONECT      H8     1 C16
CONECT      H7     1 C14
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H6     1 N2
CONECT      H12    1 N4
CONECT      H5     1 C10
CONECT      H4     1 C9
CONECT      H13    1 C24
CONECT      H3     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C3
CONECT      H1     1 C2
END   
HET    5HK             55
HETNAM     5HK 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-
HETNAM   2 5HK dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
FORMUL      5HK    C24 H22 N4 O5

RESIDUE   5HN     15
CONECT      OAA    2 CAH  H1
CONECT      CAH    3 OAA  OAB  CAJ
CONECT      OAB    1 CAH
CONECT      CAJ    3 CAH  CAF  CAE
CONECT      CAF    3 CAJ  CAI  H2
CONECT      CAI    3 CAF  OAC  CAD
CONECT      OAC    2 CAI  H3
CONECT      CAD    3 CAI  NAG  H4
CONECT      NAG    2 CAD  CAE
CONECT      CAE    3 CAJ  NAG  H5
CONECT      H1     1 OAA
CONECT      H2     1 CAF
CONECT      H3     1 OAC
CONECT      H4     1 CAD
CONECT      H5     1 CAE
END   
HET    5HN             15
HETSYN     5HN 5-Hydroxynicotinic Acid
HETNAM     5HN 5-hydroxypyridine-3-carboxylic acid
FORMUL      5HN    C6 H5 N1 O3

RESIDUE   5HP     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 N    CG   OD
CONECT      OD     1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    5HP             16
HETNAM     5HP PYROGLUTAMIC ACID
FORMUL      5HP    C5 H7 N1 O3

RESIDUE   5HT     34
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    5HT             34
HETNAM     5HT 5-HYDROXY-THYMIDINE
FORMUL      5HT    C10 H16 N2 O6

RESIDUE   5HU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      OP3    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3' HC4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  HC1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O5B H5A1 H5A2
CONECT      C6     3 N1   C5   HC6
CONECT      O5B    2 C5A HO5B
xxCONECT     HO2P    1 OP2
xxCONECT     HO3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HC1'    1 C1'
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HC6    1 C6
CONECT     HO5B    1 O5B
END   
HET    5HU             37
HETNAM     5HU 5-HYDROXYMETHYLURIDINE-2'-DEOXY-5'-MONOPHOSPHATE
FORMUL      5HU    C10 H15 N2 O9 P1

RESIDUE   5HY     17
CONECT      C      3 O    CA   NAF
CONECT      N      3 CA   CAI  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OAB    1 CAI
CONECT      NAF    3 C    CAI HNAF
CONECT      CAI    3 N    OAB  NAF
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAF    1 NAF
CONECT     HOD1    1 OD1
END   
HET    5HY             17
HETSYN     5HY Hydantoin-5-acetic acid
HETNAM     5HY [(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid
FORMUL      5HY    C5 H6 N2 O4

RESIDUE   5I5     32
CONECT      N1     2 C1   C4
CONECT      C1     3 N1   C2   N4
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N2   N3
CONECT      N2     2 C3   C4
CONECT      C4     3 N1   N2   H4
CONECT      C5     3 C2   C6   I
CONECT      C6     3 C5   N3   H6
CONECT      N3     3 C3   C6   C9
CONECT      I      1 C5
CONECT      N4     3 C1  HN41 HN42
CONECT      C7     4 C8   C10  O2   H7
CONECT      C8     4 C7   C9   O1   H8
CONECT      C9     4 N3   C8   O3   H9
CONECT      O3     2 C9   C10
CONECT      C10    4 C7   O3   C11  H10
CONECT      O2     2 C7   HO2
CONECT      O1     2 C8   HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5I5             32
HETSYN     5I5 5'-DEOXY-5-IODOTUBERCIDIN; (2R,3R,4S,5R)-2-(4-AMINO-5-I
HETSYN   2 5I5 ODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYD
HETSYN   3 5I5 ROFURAN-3,4-DIOL
HETNAM     5I5 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-
HETNAM   2 5I5 D]PYRIMIDIN-4-AMINE
FORMUL      5I5    C11 H13 I1 N4 O3

RESIDUE   5IC     35
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   I    C4
CONECT      I      1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    5IC             35
HETNAM     5IC 5-IODO-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      5IC    C9 H13 I1 N3 O8 P1

RESIDUE   5ID     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C5   IAE
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      IAE    1 C7
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
END   
HET    5ID             33
HETSYN     5ID 5-IODOTUBERCIDIN
HETNAM     5ID (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMI
HETNAM   2 5ID DIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL
FORMUL      5ID    C11 H13 I1 N4 O4

RESIDUE   5IG     55
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C6     4 C3   C5   H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      O3     2 C9   C14
CONECT      C14    4 O3   C15  C21  C20
CONECT      C15    3 C14  N5   O4
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      C20    4 C14 H201 H202 H203
CONECT      O4     1 C15
CONECT      C5     4 C6   H51  H52  H53
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    5IG             55
HETNAM     5IG 6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPY
HETNAM   2 5IG L)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      5IG    C20 H27 N5 O3

RESIDUE   5IN     73
CONECT      C1     4 O2   C35  H11 H12A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      C35    3 C1   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    5IN             73
HETNAM     5IN N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]
HETNAM   2 5IN BENZYL}-O-BENZYL-L-SERINAMIDE
FORMUL      5IN    C28 H33 N5 O6 S1

RESIDUE   5IO     57
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      OAD    1 CBA
CONECT      OAE    1 SBD
CONECT      OAF    1 SBD
CONECT      IAG    1 CAX
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAU  CAY  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAB  CAW  HAL HALA
CONECT      CAM    4 CAK  OAT  HAM HAMA
CONECT      CAN    4 CAP  NBB  HAN HANA
CONECT      CAO    4 CAQ  NBB  HAO HAOA
CONECT      CAP    4 CAN  NBC  HAP HAPA
CONECT      CAQ    4 CAO  NBC  HAQ HAQA
CONECT      NAR    2 CAW  CAZ
CONECT      NAS    3 CAZ  CBA HNAS
CONECT      OAT    2 CAM  CAV
CONECT      CAU    3 CAH  CAJ  SBD
CONECT      CAV    3 CAI  OAT  CAY
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 IAG  CAW  CBA
CONECT      CAY    3 CAJ  CAV  CAZ
CONECT      CAZ    3 NAR  NAS  CAY
CONECT      CBA    3 OAD  NAS  CAX
CONECT      NBB    3 CAC  CAN  CAO
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 OAE  OAF  CAU  NBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
END   
HET    5IO             57
HETNAM     5IO 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-
HETNAM   2 5IO 2-propoxyphenyl}pyrimidin-4(3H)-one
FORMUL      5IO    C20 H27 I1 N4 O4 S1

RESIDUE   5IP     49
CONECT      O46    2 P6  HO46
CONECT      P6     4 O46  O26  O36  O16
CONECT      O26    2 P6  HO26
CONECT      O36    1 P6
CONECT      O16    2 P6   C6
CONECT      C6     4 O16  C1   C5   H6
CONECT      C1     4 C6   O11  C2   H1
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O41  O31  O21
CONECT      O41    1 P1
CONECT      O31    2 P1  HO31
CONECT      O21    2 P1  HO21
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O45  O35  O25
CONECT      O45    1 P5
CONECT      O35    2 P5  HO35
CONECT      O25    2 P5  HO25
CONECT      C4     4 C5   O14  C3   H4
CONECT      O14    2 C4  HO14
CONECT      C3     4 C4   O13  C2   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O43  O33  O23
CONECT      O43    1 P3
CONECT      O33    2 P3  HO33
CONECT      O23    2 P3  HO23
CONECT      C2     4 C1   C3   O12  H2
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    2 P2  HO22
CONECT      O32    1 P2
CONECT      O42    2 P2  HO42
xxCONECT     HO46    1 O46
xxCONECT     HO26    1 O26
CONECT      H6     1 C6
CONECT      H1     1 C1
xxCONECT     HO31    1 O31
xxCONECT     HO21    1 O21
CONECT      H5     1 C5
xxCONECT     HO35    1 O35
xxCONECT     HO25    1 O25
CONECT      H4     1 C4
CONECT     HO14    1 O14
CONECT      H3     1 C3
xxCONECT     HO33    1 O33
xxCONECT     HO23    1 O23
CONECT      H2     1 C2
xxCONECT     HO22    1 O22
xxCONECT     HO42    1 O42
END   
HET    5IP             49
HETSYN     5IP D-MYO-INS(1,2,3,5,6)P5
HETNAM     5IP (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT
HETNAM   2 5IP AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]
FORMUL      5IP    C6 H17 O21 P5

RESIDUE   5IQ     19
CONECT      CAB    3 CAF  CAA  CAE
CONECT      CAF    3 CAB  CAK  HAF
CONECT      CAK    3 CAF  NAH  HAK
CONECT      NAH    2 CAK  CAD
CONECT      CAD    3 NAH  CAA  HAD
CONECT      CAA    3 CAB  CAD  CAC
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAB  CAI  NAJ
CONECT      NAJ    3 CAE HAJ1 HAJ2
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAJ1    1 NAJ
CONECT     HAJ2    1 NAJ
END   
HET    5IQ             19
HETSYN     5IQ 5-AMINOISOQUINOLINE
HETNAM     5IQ ISOQUINOLIN-5-AMINE
FORMUL      5IQ    C9 H8 N2

RESIDUE   5IT     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    5IT             33
HETNAM     5IT 5-IODO-THYMIDINE-5'-PHOSPHATE
FORMUL      5IT    C9 H12 I1 N2 O8 P1

RESIDUE   5IU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      I5     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5IU             33
HETNAM     5IU 5-IODO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      5IU    C9 H12 I1 N2 O8 P1

RESIDUE   5JZ     87
CONECT      C4     4 N41  H4   H4A  H4B
CONECT      C5     3 C6   C7   H5
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C23  H7
CONECT      C8     3 C6   C25  H8
CONECT      C10    3 C22  C11  C33
CONECT      C13    3 C21  C27  H13
CONECT      C15    3 N37  N43  H15
CONECT      C17    4 C16  C23  H17 H17A
CONECT      C20    4 C21  C36  H20 H20A
CONECT      C21    3 C13  C20  C9
CONECT      C22    3 C10  C14  H22
CONECT      C24    3 C28  C11  N43
CONECT      C26    3 C12  C27  O49
CONECT      C28    3 C24  C14  N37
CONECT      C32    4 C1   H32 H32A H32B
CONECT      C2     4 C35  H2   H2A  H2B
CONECT      C3     4 C35  H3   H3A  H3B
CONECT      C9     3 C21  C12  H9
CONECT      C14    3 C22  C28  H14
CONECT      C12    3 C26  C9   H12
CONECT      C11    3 C10  C24  H11
CONECT      C16    4 C17  C18  H16 H16A
CONECT      C18    4 C16  N44  H18 H18A
CONECT      C19    4 C27  O48  H19 H19A
CONECT      C1     4 C32  O45  H1   H1A
CONECT      C23    3 C7   C17  C25
CONECT      C25    3 C8   C23  N44
CONECT      C27    3 C13  C26  C19
CONECT      C30    3 N40  N38  N42
CONECT      C31    3 N40  N39  N43
CONECT      C29    3 N38  N39  O45
CONECT      C36    4 C20  C34  N42  H36
CONECT      C33    3 C10  N44  O46
CONECT      C34    3 C36  N41  O47
CONECT      C35    4 C2   C3   O48  O49
CONECT      N37    2 C15  C28
CONECT      N40    2 C30  C31
CONECT      N38    2 C30  C29
CONECT      N39    2 C31  C29
CONECT      N41    3 C4   C34 HN41
CONECT      N42    3 C30  C36 HN42
CONECT      N43    3 C15  C24  C31
CONECT      N44    3 C18  C25  C33
CONECT      O46    1 C33
CONECT      O47    1 C34
CONECT      O48    2 C19  C35
CONECT      O49    2 C26  C35
CONECT      O45    2 C1   C29
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H36    1 C36
CONECT     HN41    1 N41
CONECT     HN42    1 N42
END   
HET    5JZ             87
HETNAM     5JZ N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-be
HETNAM   2 5JZ nzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-di
HETNAM   3 5JZ methyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
FORMUL      5JZ    C36 H38 N8 O5

RESIDUE   5KJ     30
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     4 CG   NE   H10  H11
CONECT      NE     3 CD   C1   CZ
CONECT      C1     4 NE   H12  H13  H14
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   H15
CONECT      NH2    3 CZ   OH   H17
CONECT      OH     2 NH2  H18
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 CD
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 NH1
CONECT      H17    1 NH2
CONECT      H18    1 OH
END   
HET    5KJ             30
HETNAM     5KJ N~5~-(N-hydroxycarbamimidoyl)-N~5~-methyl-L-ornithine
FORMUL      5KJ    C7 H16 N4 O3

RESIDUE   5LI     27
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   C8
CONECT      C5     3 C3   C6  CL16
CONECT      C6     3 C4   C5  CL17
CONECT      C7     3 N12  O13  H7
CONECT      C8     3 C4   N11  O14
CONECT      C9     4 C10  N11  H9   H9A
CONECT      C10    4 C9   N12  H10 H10A
CONECT      N11    3 C8   C9  HN11
CONECT      N12    3 C7   C10  O15
CONECT      O13    1 C7
CONECT      O14    1 C8
CONECT      O15    2 N12 HO15
CONECT     CL16    1 C5
CONECT     CL17    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT     HO15    1 O15
END   
HET    5LI             27
HETNAM     5LI 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide
FORMUL      5LI    C10 H10 Cl2 N2 O3

RESIDUE   5LK     56
CONECT      N1     3 N2   C6   C11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C5   H3
CONECT      C5     3 C3   C6   C27
CONECT      C6     3 N1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C10  H8
CONECT      C10    4 C8   C11  C15  H10
CONECT      C11    4 N1   C10  N12  H25
CONECT      N12    3 C11 HN12  H26
CONECT      C15    3 C10  C16  C23
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C21  O25
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C15  C21  H23
CONECT      O25    2 C20 HO25
CONECT      C27    3 C5   C28  C35
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C31  N37
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      N37    3 C30  C38  C48
CONECT      C38    4 N37  C41  H38 H38A
CONECT      C41    4 C38  N44  H41 H41A
CONECT      N44    3 C41  C45  C51
CONECT      C45    4 N44  C48  H45 H45A
CONECT      C48    4 N37  C45  H48 H48A
CONECT      C51    4 N44  H51 H51A H51B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H25    1 C11
CONECT      H26    1 N12
END   
HET    5LK             56
HETNAM     5LK 4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]
HETNAM   2 5LK -6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
FORMUL      5LK    C23 H26 N6 O1

RESIDUE   5MA     45
CONECT      C      3 C1   CL1  C5
CONECT      N      3 C3   N12  C14
CONECT      O      2 C5   C7
CONECT      C1     3 C    C2   H1
CONECT      CL1    1 C
CONECT      C2     3 C1   C3   H2
CONECT      CL2    1 C11
CONECT      C3     3 N    C2   C4
CONECT      CL3    1 C8
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C    O    C4
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 O    C6   C8
CONECT      C8     3 CL3  C7   C9
CONECT      C9     3 C8   C10  C24
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL2  C6   C10
CONECT      N12    2 N    N13
CONECT      N13    2 C4   N12
CONECT      C14    4 N    C15  H14 H14A
CONECT      C15    3 C14  N16  C19
CONECT      N16    3 C15  N17 HN16
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  N20
CONECT      C19    3 C15  C18  C23
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      C24    4 C9   N26  H24 H24A
CONECT      N26    3 C24 HN26 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT     HN16    1 N16
END   
HET    5MA             45
HETNAM     5MA 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyrid
HETNAM   2 5MA in-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanam
HETNAM   3 5MA ine
FORMUL      5MA    C20 H14 Cl3 N7 O1

RESIDUE   5MB     18
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    5MB             18
HETNAM     5MB 5-METHYLBENZIMIDAZOLE
FORMUL      5MB    C8 H8 N2

RESIDUE   5MC     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5  HM51 HM52 HM53
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    5MC             38
HETNAM     5MC 5-METHYLCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5MC    C10 H16 N3 O8 P1

RESIDUE   5MD     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   N5   H6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' H3'A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H3'    1 C3'
CONECT     H3'A    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    5MD             31
HETNAM     5MD 5-METHYL-2'-DEOXYPSEUDOURIDINE
FORMUL      5MD    C10 H14 N2 O5

RESIDUE   5ME     42
CONECT      CAJ    3 CAF  CAU  H1
CONECT      CAF    3 CAJ  CAE  H2
CONECT      CAE    3 CAF  CAI  H3
CONECT      CAI    3 CAE  NAO  H4
CONECT      NAO    2 CAI  CAU
CONECT      CAU    3 CAJ  NAO  CAY
CONECT      CAY    4 CAU  CAA  NAQ  H5
CONECT      CAA    4 CAY  H6   H7   H8
CONECT      NAQ    3 CAY  CAS  H9
CONECT      CAS    3 NAQ  OAC  CAM
CONECT      OAC    1 CAS
CONECT      CAM    4 CAS  CAN  H10  H11
CONECT      CAN    4 CAM  CAT  H12  H13
CONECT      CAT    3 CAN  NAP  NAR
CONECT      NAP    2 CAT  CAW
CONECT      CAW    3 NAP  CAK  CAX
CONECT      CAK    3 CAW  CAG  H15
CONECT      CAG    3 CAK  CAH  H16
CONECT      CAH    3 CAG  CAL  H17
CONECT      CAL    3 CAH  CAX  H18
CONECT      CAX    3 CAW  CAL  CAV
CONECT      CAV    3 CAX  OAD  NAR
CONECT      OAD    1 CAV
CONECT      NAR    3 CAT  CAV  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAF
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAY
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAQ
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H15    1 CAK
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAL
CONECT      H14    1 NAR
END   
HET    5ME             42
HETNAM     5ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin
HETNAM   2 5ME -2-yl)ethyl]propanamide
FORMUL      5ME    C18 H18 N4 O2

RESIDUE   5MI     19
CONECT      C5     3 C6   C4   CAJ
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N1   C9
CONECT      N1     3 C8   C2   H1
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   C3
CONECT      C3     3 C9   C2   H3
CONECT      C2     3 N1   C3   H2
CONECT      CAJ    4 C5  HAJ1 HAJ2 HAJ3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    5MI             19
HETNAM     5MI 5-METHYL INDOLE
FORMUL      5MI    C9 H9 N1

RESIDUE   5MM     39
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  C03
CONECT      C03    4 O02  C04  C10  H03
CONECT      C04    4 C03  O05  H04 H04A
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    1 P06
CONECT      O08    2 P06 HO08
CONECT      O09    2 P06 HO09
CONECT      C10    4 C03  O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C10  O13  C14  H12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  O15  C16  H14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  O17  H16 H16A
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18 HO19
CONECT      O20    2 P18 HO20
CONECT      O21    1 P18
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
xxCONECT     HO08    1 O08
xxCONECT     HO09    1 O09
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
xxCONECT     HO19    1 O19
xxCONECT     HO20    1 O20
END   
HET    5MM             39
HETNAM     5MM 2-O-methyl-1,6-di-O-phosphono-D-mannitol
FORMUL      5MM    C7 H18 O12 P2

RESIDUE   5MP     13
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   N6   HC3
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   N6   HC5
CONECT      N6     3 C3   C5   HN6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT      HN6    1 N6
END   
HET    5MP             13
HETNAM     5MP 5-METHYLPYRROLE
FORMUL      5MP    C5 H7 N1

RESIDUE   5MR     69
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
CONECT      N      3 CA   CBD  HN
CONECT      CBD    3 N    OAC  CBL
CONECT      OAC    1 CBD
CONECT      CBL    4 CBD  CAX  CAV  HBL
CONECT      CAX    4 CBL  PBN HAX1 HAX2
CONECT      PBN    4 CAX  OAE  OAD  CBG
CONECT      OAE    2 PBN HOAE
CONECT      OAD    1 PBN
CONECT      CBG    3 PBN  CAP  CAQ
CONECT      CAP    3 CBG  CAJ  HAP
CONECT      CAJ    3 CAP  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAQ    3 CBG  CAK  HAQ
CONECT      CAV    4 CBL  CBF HAV1 HAV2
CONECT      CBF    3 CAV  CAU  OBB
CONECT      CAU    3 CBF  CBH  HAU
CONECT      OBB    2 CBF  NAY
CONECT      NAY    2 OBB  CBH
CONECT      CBH    3 CAU  NAY  CBE
CONECT      CBE    3 CBH  CAN  CAO
CONECT      CAN    3 CBE  CAH  HAN
CONECT      CAH    3 CAN  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAO    3 CBE  CAI  HAO
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HN     1 N
CONECT      HBL    1 CBL
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
xxCONECT     HOAE    1 OAE
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
END   
HET    5MR             69
HETNAM     5MR NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PH
HETNAM   2 5MR ENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
FORMUL      5MR    C30 H29 N4 O5 P1

RESIDUE   5MS     43
CONECT      C      3 C1   C5   C18
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   N19
CONECT      N      3 C3   C6   HN
CONECT      C6     3 N    C7   N11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  H10
CONECT      N11    2 C6   C10
CONECT      C12    3 C8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C    H18 H18A H18B
CONECT      N19    3 C5   S   HN19
CONECT      S      4 N19  C20  O    O21
CONECT      C20    4 S    H20 H20A H20B
CONECT      O      1 S
CONECT      O21    1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN     1 N
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    5MS             43
HETNAM     5MS N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}met
HETNAM   2 5MS hanesulfonamide
FORMUL      5MS    C18 H18 N4 O2 S1

RESIDUE   5MU     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5MU             37
HETNAM     5MU 5-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      5MU    C10 H15 N2 O9 P1

RESIDUE   5MY     49
CONECT      O31    2 P1   H31
CONECT      P1     4 O31  O21  O41  O11
CONECT      O21    2 P1   H21
CONECT      O41    1 P1
CONECT      O11    2 P1   C1
CONECT      C1     4 O11  C2   C6   H1
CONECT      C2     4 C1   O12  C3   H2
CONECT      O12    2 C2   H12
CONECT      C3     4 C2   O13  C4   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    2 P3   H23
CONECT      O33    1 P3
CONECT      O43    2 P3   H43
CONECT      C6     4 C1   O16  C5   H6
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O26    2 P6   H26
CONECT      O36    1 P6
CONECT      O46    2 P6   H46
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    2 P5   H25
CONECT      O35    1 P5
CONECT      O45    2 P5   H45
CONECT      C4     4 C3   C5   O14  H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O34  O44  O24
CONECT      O34    1 P4
CONECT      O44    2 P4   H44
CONECT      O24    2 P4   H24
xxCONECT      H31    1 O31
xxCONECT      H21    1 O21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H12    1 O12
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      H23    1 O23
xxCONECT      H43    1 O43
CONECT      H5     1 C5
xxCONECT      H26    1 O26
xxCONECT      H46    1 O46
xxCONECT      H25    1 O25
xxCONECT      H45    1 O45
xxCONECT      H44    1 O44
xxCONECT      H24    1 O24
END   
HET    5MY             49
HETNAM     5MY MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
FORMUL      5MY    C6 H17 O21 P5

RESIDUE   5MZ     22
CONECT      NAA    3 CAK HNAA HNAB
CONECT     CLAB    1 CAG
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAK  HAD
CONECT      CAE    3 CAC  CAL  HAE
CONECT      CAF    3 CAK  CAL  HAF
CONECT      CAG    4CLAB  CAM  HAG HAGA
CONECT      NAH    2 OAJ  CAN
CONECT      NAI    2 CAM  CAN
CONECT      OAJ    2 NAH  CAM
CONECT      CAK    3 NAA  CAD  CAF
CONECT      CAL    3 CAE  CAF  CAN
CONECT      CAM    3 CAG  NAI  OAJ
CONECT      CAN    3 NAH  NAI  CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    5MZ             22
HETNAM     5MZ 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
FORMUL      5MZ    C9 H8 Cl1 N3 O1

RESIDUE   5N5     33
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  N5'  H6   H7
CONECT      N5'    3 C5'  H8   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H12
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H14  H15
CONECT      H1     1 O2'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 N5'
CONECT      H9     1 N5'
CONECT      H11    1 C1'
CONECT      H12    1 C8
CONECT      H13    1 C2
CONECT      H14    1 N6
CONECT      H15    1 N6
END   
HET    5N5             33
HETNAM     5N5 5'-amino-5'-deoxyadenosine
FORMUL      5N5    C10 H14 N6 O3

RESIDUE   5NA     25
CONECT      C1A    3 C1B  C1F  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  C1O
CONECT      C1D    3 C1C  C1E  C1G
CONECT      C1E    3 C1D  C1F  C1J
CONECT      C1F    3 C1A  C1E  H1F
CONECT      C1G    3 C1D  C1H  H1G
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  O1K
CONECT      C1J    3 C1E  C1I  C1L
CONECT      O1K    2 C1I HO1K
CONECT      C1L    3 C1J  O1M  O1N
CONECT      O1M    1 C1L
CONECT      O1N    2 C1L HO1N
CONECT      C1O    4 C1C  H1O H1OA H1OB
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT     HO1K    1 O1K
CONECT     HO1N    1 O1N
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT     H1OB    1 C1O
END   
HET    5NA             25
HETSYN     5NA 2-hydroxy-5-methylnaphthalene-1-carboxylic acid
HETNAM     5NA 2-hydroxy-5-methyl naphthoic acid
FORMUL      5NA    C12 H10 O3

RESIDUE   5NB     33
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  C5'  O4'  H5
CONECT      C5'    4 C4'  N5'  H6   H7
CONECT      N5'    3 C5'  H8   H9
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H11
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H13  H14
CONECT      H1     1 O2'
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 N5'
CONECT      H9     1 N5'
CONECT      H11    1 C1'
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
END   
HET    5NB             33
HETNAM     5NB 5'-amino-8-bromo-5'-deoxyadenosine
FORMUL      5NB    C10 H13 Br1 N6 O3

RESIDUE   5NC     33
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1  H1'1
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   N5
CONECT      N4     3 C4  HN41 HN42
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H1'1    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    5NC             33
HETNAM     5NC 5-AZA-CYTIDINE-5'MONOPHOSPHATE
FORMUL      5NC    C8 H13 N4 O7 P1

RESIDUE   5NH    111
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C9   O17  N20
CONECT      O17    1 C16
CONECT      C18    3 O19  C21  N27
CONECT      O19    1 C18
CONECT      N20    3 C16  C21  C25
CONECT      C21    4 C18  N20  C22  H21
CONECT      C22    4 C21  C23  C26  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N20  C24  C26  H25
CONECT      C26    4 C22  C25 H261 H262
CONECT      N27    3 C18  C28  H27
CONECT      C28    4 N27  C29  C34  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      O33    1 C34
CONECT      C34    3 C28  O33  C40
CONECT      O35    1 C40
CONECT      N36    3 C37  C40  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N41
CONECT      O39    1 C38
CONECT      C40    3 C34  O35  N36
CONECT      N41    3 C38  C42  H41
CONECT      C42    4 N41  C43  C49  H42
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C49    3 C42  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C52  C53
CONECT      C52    4 N51 H521 H522 H523
CONECT      C53    4 N51 H531 H532 H533
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 N41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    5NH            111
HETNAM     5NH 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(D
HETNAM   2 5NH IMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMI
HETNAM   3 5NH NO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[
HETNAM   4 5NH 2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE
FORMUL      5NH    C39 H58 N6 O8

RESIDUE   5NI     17
CONECT      C6     3 C7   C5   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   N10
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C5   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    5NI             17
HETNAM     5NI 5-NITROINDAZOLE
FORMUL      5NI    C7 H5 N3 O2

RESIDUE   5NS     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   S11
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C5   C9   H10
CONECT      O14    2 S11 HO14
CONECT      S11    4 C6   O14  O12  O13
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C4   C8   N15
CONECT      N15    3 C7  HN15 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO14    1 O14
CONECT      H8     1 C8
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    5NS             24
HETNAM     5NS 5-aminonaphthalene-1-sulfonic acid
FORMUL      5NS    C10 H9 N1 O3 S1

RESIDUE   5NU     14
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   H4
CONECT      C6     3 N1   C5   H2
CONECT      C5     3 C4   C6   N51
CONECT      N51    3 C5   O53  O52
CONECT      O53    1 N51
CONECT      O52    1 N51
CONECT      H1     1 N3
CONECT      H2     1 C6
CONECT      H4     1 N1
END   
HET    5NU             14
HETNAM     5NU 5-nitrouracil
FORMUL      5NU    C4 H3 N3 O4

RESIDUE   5OB     19
CONECT      N3     3 C2   C3A H31N
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      O10    2 C5   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT     H31N    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5OB             19
HETNAM     5OB 5-METHOXYBENZIMIDAZOLE
FORMUL      5OB    C8 H8 N2 O1

RESIDUE   5OC     35
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H13
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP3    1 P
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
CONECT      OP2    2 P   HOP2
CONECT      H13    1 O5
xxCONECT     HOP2    1 OP2
END   
HET    5OC             35
HETNAM     5OC 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      5OC    C9 H14 N3 O8 P1

RESIDUE   5OH     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NP   CR   HP
CONECT      NP     3 CB   CQ   HNP
CONECT      CQ     3 NP   NQ   NR
CONECT      NQ     3 CQ   HNQ HNQA
CONECT      CR     4 CB   CS   HR   HRA
CONECT      NR     2 CQ   CS
CONECT      CS     4 CR   NR   OS   HS
CONECT      OS     2 CS   HOS
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HP     1 CB
CONECT      HNP    1 NP
CONECT      HNQ    1 NQ
CONECT     HNQA    1 NQ
CONECT      HR     1 CR
CONECT      HRA    1 CR
CONECT      HS     1 CS
CONECT      HOS    1 OS
CONECT      HXT    1 OXT
END   
HET    5OH             25
HETNAM     5OH (2S)-amino[(4R,6S)-2-amino-6-hydroxy-3,4,5,6-tetrahydro
HETNAM   2 5OH pyrimidin-4-yl]ethanoic acid
FORMUL      5OH    C6 H12 N4 O3

RESIDUE   5OP     55
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   O4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  HO1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   C13
CONECT      O2     1 C12
CONECT      C13    4 C9   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      O3     2 C20  HO3
CONECT      O4     1 C6
CONECT      O5     1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
END   
HET    5OP             55
HETSYN     5OP 15-OXO-PGE2
HETNAM     5OP (5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC AC
HETNAM   2 5OP ID
FORMUL      5OP    C20 H30 O5

RESIDUE   5P3     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL11
CONECT      C6     3 C1   C5   O10
CONECT      C7     3 C1   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      O10    2 C6  HO10
CONECT     CL11    1 C5
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    5P3             26
HETSYN     5P3 5-Phenyl,3-chlorosalicylic acid
HETNAM     5P3 5-chloro-4-hydroxybiphenyl-3-carboxylic acid
FORMUL      5P3    C13 H9 Cl1 O3

RESIDUE   5P5     67
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   O51  O52  O53
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C8   O13  H7   H7A
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H9   H9A
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 P1  HO11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    1 P1
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O13    2 P1   C7
CONECT      C14    3 O14  C15  O17
CONECT      O14    2 C8   C14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      O15    2 C9   C10
CONECT      C16    4 C15  C17  H16 H16A
CONECT      O16    1 C10
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O17    1 C14
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
CONECT     H12A    1 C12
CONECT     H13B    1 C13
CONECT     H16A    1 C16
CONECT     H17B    1 C17
END   
HET    5P5             67
HETNAM     5P5 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetra
HETNAM   2 5P5 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p
HETNAM   3 5P5 ropane-1,2-diyl dibutanoate
FORMUL      5P5    C17 H32 O16 P2

RESIDUE   5PA     39
CONECT      C4     3 C4A  C5   C3
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C4   C5A  C6
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      N      3 C4A  C8   HN
CONECT      C8     4 N    C7   C9   C10
CONECT      C7     3 C8   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C8   C9  H101 H102
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    5PA             39
HETSYN     5PA N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOP
HETSYN   2 5PA HOSPHATE
HETNAM     5PA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-
HETNAM   2 5PA LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID
FORMUL      5PA    C12 H17 N2 O7 P1

RESIDUE   5PB     49
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   N3   S33
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N5   O6
CONECT      N5     3 N1   C4   HN5
CONECT      O6     1 C4
CONECT      C8     3 N3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O18    2 C11  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    3 C19  C23  C27
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C20  C26  H27
CONECT      S33    2 C2   C34
CONECT      C34    4 S33  C35  H34 H34A
CONECT      C35    3 C34  O38  C39
CONECT      O38    1 C35
CONECT      C39    3 C35  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43 CL49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C39  C43  H44
CONECT     CL49    1 C42
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    5PB             49
HETNAM     5PB 4-[4-(benzyloxy)phenyl]-5-{[2-(4-chlorophenyl)-2-oxoeth
HETNAM   2 5PB yl]sulfanyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      5PB    C23 H18 Cl1 N3 O3 S1

RESIDUE   5PC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   H91  H92  H93
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    5PC             39
HETNAM     5PC 5(1-PROPYNYL)-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      5PC    C12 H16 N3 O7 P1

RESIDUE   5PG     24
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HN1C HN2C HN3C
CONECT      CB     3 CA   CC1  CC2
CONECT      CC1    3 CB   CD1  HC1
CONECT      CC2    3 CB   CD2  HC2
CONECT      CD1    3 CC1  CE   HD1
CONECT      CD2    3 CC2  CE   HD2
CONECT      CE     3 CD1  CD2  OH
CONECT      OH     2 CE   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HN1C    1 CN
CONECT     HN2C    1 CN
CONECT     HN3C    1 CN
CONECT      HXT    1 OXT
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
END   
HET    5PG             24
HETSYN     5PG N-METHYL-4-HYDROXY-PHENYLGLYCINE
HETNAM     5PG (2S)-(4-hydroxyphenyl)(methylamino)ethanoic acid
FORMUL      5PG    C9 H11 N1 O3

RESIDUE   5PH     64
CONECT      O32    1 C16
CONECT      C16    3 O32  N13  C19
CONECT      N13    3 C16  C9   H13
CONECT      C9     4 N13  C25  C35  H9
CONECT      C25    4 C9   C26 H251 H252
CONECT      C26    3 C25  O30  O28
CONECT      O30    2 C26  H30
CONECT      O28    1 C26
CONECT      C35    3 C9   C36  O5
CONECT      C36    4 C35 H361 H362 H363
CONECT      O5     1 C35
CONECT      C19    4 C16  C20  C4   H19
CONECT      C20    3 C19  C22  C31
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C34  H24
CONECT      C34    3 C24  C33  H34
CONECT      C33    3 C34  C31  H33
CONECT      C31    3 C20  C33  H31
CONECT      C4     4 C19  C1   H41  H42
CONECT      C1     4 C4   C12  H11  H12
CONECT      C12    4 C1   C8  H121 H122
CONECT      C8     4 C12  N2   H81  H82
CONECT      N2     3 C8   S7   HN2
CONECT      S7     4 N2   O3   O6   C11
CONECT      O3     1 S7
CONECT      O6     1 S7
CONECT      C11    3 S7   C21  C27
CONECT      C21    3 C11  C23  H21
CONECT      C23    3 C21  C29  C15
CONECT      C29    3 C23  O17  O14
CONECT      O17    2 C29  H17
CONECT      O14    1 C29
CONECT      C15    3 C23  O10  C18
CONECT      O10    2 C15  H10
CONECT      C18    3 C15  C27  H18
CONECT      C27    3 C11  C18  H27
CONECT      H13    1 N13
CONECT      H9     1 C9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 O30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT      H21    1 C21
CONECT      H17    1 O17
CONECT      H10    1 O10
CONECT      H18    1 C18
CONECT      H27    1 C27
END   
HET    5PH             64
HETNAM     5PH 5-[5-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-5-PHENYL-P
HETNAM   2 5PH ENTYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID
FORMUL      5PH    C24 H28 N2 O9 S1

RESIDUE   5PI     82
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C2  H191 H192
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25 H211 H212
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     3 C26 HN11 HN12
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C28  H11 H12A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     2 C26  HN2
CONECT      C13    3 C12  C6   H13
CONECT      C12    3 C13  C3   H12
CONECT      C3     3 C12  C4   N7
CONECT      C4     3 C3   C27  C28
CONECT      C27    3 C4   C6   H27
CONECT      C6     3 C13  C27  O6
CONECT      N7     3 C3   C29  HN7
CONECT      C29    3 N7   C28  H29
CONECT      C28    3 C1   C4   C29
CONECT      O6     2 C6   C7
CONECT      C7     4 O6   C10  H71  H72
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      HN7    1 N7
CONECT      H29    1 C29
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    5PI             82
HETSYN     5PI 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PR
HETSYN   2 5PI OPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMID
HETSYN   3 5PI OYL-BENZYLAMIDE)
HETNAM     5PI N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO
HETNAM   2 5PI (IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE
FORMUL      5PI    C29 H39 N7 O6 S1

RESIDUE   5PL    214
CONECT      OCO    1 CBL
CONECT      CBL    3 OCO  CBM  OCL
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      OCL    2 CBL  CBI
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CAA HBP1 HBP2
CONECT      CAA    4 CBP  CBR HAA1 HAA2
CONECT      CBR    4 CAA  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS  CAL HBT1 HBT2
CONECT      CAL    4 CBT  CAO HAL1 HAL2
CONECT      CAO    4 CAL  CAS HAO1 HAO2
CONECT      CAS    4 CAO  C7  HAS1 HAS2
CONECT      C7     4 CAS  C8  H71C H72C
CONECT      CBI    4 OCL  CBH HBI1 HBI2
CONECT      CBH    4 CBI  CAW  OCK  HBH
CONECT      CAW    4 CBH  OCJ HAW1 HAW2
CONECT      CBV    4 CBW  CBU HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CAE    4 CAF  CBZ HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAK HAG1 HAG2
CONECT      CAK    4 CAG  CBK HAK1 HAK2
CONECT      CBK    4 CAK  CBQ HBK1 HBK2
CONECT      CBQ    4 CBK  C13 HBQ1 HBQ2
CONECT      C13    4 CBQ  C14 H131 H132
CONECT      OCJ    2 CAW  PCR
CONECT      PCR    4 OCJ  OCI  OCM  OCG
CONECT      OCI    2 PCR  HCI
CONECT      OCM    1 PCR
CONECT      OCG    2 PCR  CAN
CONECT      CAN    4 OCG  CAM  CAP  HAN
CONECT      CAM    4 CAN  O1  HAM1 HAM2
CONECT      CBZ    4 CBY  CAE HBZ1 HBZ2
CONECT      CBU    3 CBV  OCK  OCN
CONECT      O1     2 CAM  C1
CONECT      OCK    2 CBH  CBU
CONECT      C1     4 O1   C2   O5   H1
CONECT      OCN    1 CBU
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAQ  HA
CONECT      CAQ    3 N2   OCP  CAR
CONECT      OCP    1 CAQ
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      CAP    3 CAN  OCH  NCB
CONECT      OCH    1 CAP
CONECT      NCB    3 CAP  CAX  HCB
CONECT      CAX    4 NCB  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CAT HBG1 HBG2
CONECT      CAT    4 CBG  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CBJ HAV1 HAV2
CONECT      CBJ    4 CAV  C18 HBJ1 HBJ2
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C9  H121 H122 H123
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 CBJ  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HBH    1 CBH
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT      HCI    1 OCI
CONECT      HAN    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      H3     1 C3
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      HCB    1 NCB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    5PL            214
HETNAM     5PL (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPY
HETNAM   2 5PL RANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOY
HETNAM   3 5PL L)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHE
HETNAM   4 5PL PTACOS-1-YL 15-METHYLHEXADECANOATE
FORMUL      5PL    C67 H129 N2 O15 P1

RESIDUE   5PM     47
CONECT      N11    2 C1A  C1E
CONECT      N12    2 C1F  C1G
CONECT      N13    2 C1Q  C1T
CONECT      N14    2 C1U  C1Y
CONECT      C1A    3 N11  C1B  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  H1C
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 N11  C1D  C1F
CONECT      C1F    3 N12  C1E  H1F
CONECT      C1G    3 N12  C1H  C1L
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  S1M
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1G  C1K  H1L
CONECT      S1M    2 C1J  C1N
CONECT      C1N    3 S1M  C1O  C1S
CONECT      C1O    3 C1N  C1P  H1O
CONECT      C1P    3 C1O  C1Q  H1P
CONECT      C1Q    3 N13  C1P  C1R
CONECT      C1R    3 C1Q  C1S  H1R
CONECT      C1S    3 C1N  C1R  H1S
CONECT      C1T    3 N13  C1U  H1T
CONECT      C1U    3 N14  C1T  C1V
CONECT      C1V    3 C1U  C1W  H1V
CONECT      C1W    3 C1V  C1X  H1W
CONECT      C1X    3 C1W  C1Y  H1X
CONECT      C1Y    3 N14  C1X  H1Y
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
CONECT      H1P    1 C1P
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H1T    1 C1T
CONECT      H1V    1 C1V
CONECT      H1W    1 C1W
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
END   
HET    5PM             47
HETSYN     5PM 1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether
HETNAM     5PM 4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]ani
HETNAM   2 5PM line}
FORMUL      5PM    C24 H18 N4 S1

RESIDUE   5PP     39
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C5   C1
CONECT      C5     3 C6   O7   C4
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C14
CONECT      C1     3 C6   C2   H1
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H17    1 O17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    5PP             39
HETNAM     5PP 5-PENTYL-2-PHENOXYPHENOL
FORMUL      5PP    C17 H20 O2

RESIDUE   5PR     22
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      C4A    4 C4   O4A  H4A H4AA
CONECT      O4A    2 C4A HO4A
CONECT      O51    2 C5A HO51
CONECT      O52    1 C5A
CONECT      C5A    3 C5   O51  O52
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO51    1 O51
END   
HET    5PR             22
HETSYN     5PR 5-Pyridoxic acid
HETNAM     5PR 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxyl
HETNAM   2 5PR ic acid
FORMUL      5PR    C8 H9 N1 O4

RESIDUE   5PV     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO1    1 O1
END   
HET    5PV             27
HETNAM     5PV 5-PHENYLVALERIC ACID
FORMUL      5PV    C11 H14 O2

RESIDUE   5PY     35
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    5PY             35
HETNAM     5PY 1-(2'-DEOXY-5'-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSY
HETNAM   2 5PY L)-5-METHYLPYRIMIDIN-2(1H)-ONE
FORMUL      5PY    C10 H15 N2 O7 P1

RESIDUE   5QC     70
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      O3     2 N    C
CONECT      O1     1 C13
CONECT      N      2 O3   C2
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 N3   C5   C9
CONECT      N3     2 N2   C7
CONECT      N4     3 C13  C14  C29
CONECT      C      3 O3   C1   C3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 N    N1   C1
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   C8   C10
CONECT      C8     3 C7   C9   C31
CONECT      C9     3 N2   C8   C13
CONECT      C10    4 F    F1   F2   C7
CONECT      C13    3 O1   N4   C9
CONECT      C14    3 N4   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C24    3 C17  C25  C12
CONECT      C25    3 C24  C11  C22
CONECT      C11    4 C25  N7  H111 H112
CONECT      N7     3 C11  C20  C23
CONECT      C20    4 N7   C28 H201 H202
CONECT      C23    4 N7   C27 H231 H232
CONECT      C12    3 C24  C21  H12
CONECT      C21    3 C12  C26  H21
CONECT      C22    3 C25  C26  H22
CONECT      C26    3 C21  C22  H26
CONECT      C27    4 C23  C28  O2   H27
CONECT      C28    4 C20  C27 H281 H282
CONECT      O2     2 C27  HO2
CONECT      C29    4 N4   C31 H291 H292
CONECT      C31    4 C8   C29 H311 H312
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO2    1 O2
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    5QC             70
HETNAM     5QC 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-6-(2'-{[(3R)-3-HYDROX
HETNAM   2 5QC YPYRROLIDIN-1-YL]METHYL}BIPHENYL-4-YL)-3-(TRIFLUOROMETH
HETNAM   3 5QC YL)-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
FORMUL      5QC    C31 H27 F3 N6 O3

RESIDUE   5R1     51
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C27
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C25
CONECT      C06    3 C05  N07  C23
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C11  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C17    3 C14  O18  C20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C09  C17  H20
CONECT      C21    3 C08  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C06  N22  N24
CONECT      N24    3 C23 H241 H242
CONECT      C25    3 C05  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C03  C26  C28
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H26    1 C26
CONECT      H30    1 O30
END   
HET    5R1             51
HETNAM     5R1 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-me
HETNAM   2 5R1 thoxybenzoic acid
FORMUL      5R1    C21 H21 N3 O6

RESIDUE   5RG     17
CONECT      NAA    3 CAI HNAA HNAB
CONECT      OAB    2 CAH HOAB
CONECT      OAC    1 CAH
CONECT      FAD    1 CAJ
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAH    3 OAB  OAC  CAK
CONECT      CAI    3 NAA  CAE  CAK
CONECT      CAJ    3 FAD  CAF  CAG
CONECT      CAK    3 CAG  CAH  CAI
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAB    1 OAB
END   
HET    5RG             17
HETNAM     5RG 2-amino-5-fluorobenzoic acid
FORMUL      5RG    C7 H6 F1 N1 O2

RESIDUE   5RM     38
CONECT      O19    1 C4
CONECT      C4     3 O19  O5   N3
CONECT      O5     2 C4   C1
CONECT      N3     3 C4   C2   H18
CONECT      C2     4 N3   C1   H2   H19
CONECT      C1     4 O5   C2   C18  C6
CONECT      C18    4 C1  H181 H182 H183
CONECT      C6     3 C1   C7   C17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C17  O13
CONECT      C17    3 C6   C12  H17
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H17    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 N3
CONECT      H19    1 C2
END   
HET    5RM             38
HETSYN     5RM (R)-MESOPRAM
HETNAM     5RM (5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazoli
HETNAM   2 5RM din-2-one
FORMUL      5RM    C14 H19 N1 O4

RESIDUE   5RP     25
CONECT      C2     4 C3   O1   H21  H22
CONECT      C3     3 C2   C5   O4
CONECT      C5     4 C3   O13  C6   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C5   O14  C7   H6
CONECT      O14    2 C6   H14
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O12  O11  O10
CONECT      O12    1 P9
CONECT      O11    2 P9   H11
CONECT      O10    2 P9   H10
CONECT      O4     1 C3
CONECT      O1     2 C2   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
CONECT      H14    1 O14
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H11    1 O11
xxCONECT      H10    1 O10
CONECT      HO1    1 O1
END   
HET    5RP             25
HETNAM     5RP RIBULOSE-5-PHOSPHATE
FORMUL      5RP    C5 H11 O8 P1

RESIDUE   5SA    108
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  H6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CV1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CV1    4 OR4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  NV4  H1
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5 HV61 HV62 HV63
CONECT      OV2    2 CV2  H3
CONECT      OV3    2 CV3  H2
CONECT      NV4    3 CV4  CY1  HV4
CONECT      OV5    2 CV1  CV5
CONECT      CQ1    4 CQ2  OQ5  OY4  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ2    2 CQ2  H13
CONECT      OQ3    2 CQ3  H12
CONECT      OQ4    2 CQ4  CW1
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ6    2 CQ6  HQ6
CONECT      CW1    4 OQ4  CW2  OW5  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 CW5  OW6 HW61 HW62
CONECT      OW2    2 CW2  H11
CONECT      OW3    2 CW3  H10
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW6    2 CW6  HW6
CONECT      CY1    4 NV4  CY2  CY6  HY1
CONECT      CY2    4 CY1  OY2  CY3  HY2
CONECT      OY2    2 CY2  H7
CONECT      CY3    4 CY2  OY3  CY4  HY3
CONECT      OY3    2 CY3  H8
CONECT      CY4    4 CY3  OY4  CY5  HY4
CONECT      OY4    2 CQ1  CY4
CONECT      CY5    3 CY4  CY6  CY7
CONECT      CY6    3 CY1  CY5  HY6
CONECT      CY7    4 CY5  OY7 HY71 HY72
CONECT      OY7    2 CY7  HY7
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H6     1 OR1
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      H1     1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT     HV63    1 CV6
CONECT      H3     1 OV2
CONECT      H2     1 OV3
CONECT      HV4    1 NV4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      H13    1 OQ2
CONECT      H12    1 OQ3
CONECT      HQ6    1 OQ6
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H11    1 OW2
CONECT      H10    1 OW3
CONECT      H9     1 OW4
CONECT      HW6    1 OW6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      H7     1 OY2
CONECT      HY3    1 CY3
CONECT      H8     1 OY3
CONECT      HY4    1 CY4
CONECT      HY6    1 CY6
CONECT     HY71    1 CY7
CONECT     HY72    1 CY7
CONECT      HY7    1 OY7
END   
HET    5SA            108
HETSYN     5SA 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANO
HETSYN   2 5SA SYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-
HETSYN   3 5SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HE
HETSYN   4 5SA XOPYRANOSYL)-ALPHA-D-ARABINO-HEXOPYRANOSE
HETNAM     5SA ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      5SA    C31 H53 N1 O23

RESIDUE   5SC     42
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16  O26
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      C25    4 C19 H251 H252 H253
CONECT      O26    1 N15
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    5SC             42
HETNAM     5SC 3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino
HETNAM   2 5SC )methyl)pyridine 1-oxide
FORMUL      5SC    C19 H16 Br1 N5 O1

RESIDUE   5SD     49
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    5SD             49
HETNAM     5SD 5ALPHA-ANDROSTAN-3,17-DIONE
FORMUL      5SD    C19 H28 O2

RESIDUE   5SE     38
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   SE5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CA5    4 SE5  HA5 HA5A HA5B
CONECT      SE5    2 C5   CA5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HA5B    1 CA5
CONECT      OP1    1 P
END   
HET    5SE             38
HETNAM     5SE 2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosp
HETNAM   2 5SE hate)
FORMUL      5SE    C10 H16 N3 O7 P1 Se1

RESIDUE   5SI     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C37
CONECT      C5     3 C4   C6   C40
CONECT      C6     3 N1   C5   S36
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      S36    1 C6
CONECT      C37    3 C4   C38  H37
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 C38  C40  H39
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C40    3 C5   C39  H40
CONECT      C41    4 C38  H41 H41A H41B
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H37    1 C37
CONECT      H39    1 C39
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    5SI             52
HETNAM     5SI 2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p
HETNAM   2 5SI hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl
HETNAM   3 5SI }-6-methylisoquinoline-1(2H)-thione
FORMUL      5SI    C15 H20 N1 O12 P3 S1

RESIDUE   5SP     25
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   O13  H5
CONECT      C6     4 C5   C7   O14  H6
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O10  O11  O12
CONECT      O10    1 P9
CONECT      O11    2 P9  HO11
CONECT      O12    2 P9  HO12
CONECT      O13    2 C5  HO13
CONECT      O14    2 C6  HO14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO11    1 O11
xxCONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO14    1 O14
END   
HET    5SP             25
HETSYN     5SP D-xylulose 5-phosphate
HETNAM     5SP 5-O-phosphono-D-xylulose
FORMUL      5SP    C5 H11 O8 P1

RESIDUE   5TF     43
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   N24
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   N23
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   C11
CONECT      C11    3 N10  C12  N23
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  C22
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  N18  C22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C17  C21
CONECT      N23    3 C8   C11  N24
CONECT      N24    2 C5   N23
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    5TF             43
HETNAM     5TF (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopro
HETNAM   2 5TF pyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
FORMUL      5TF    C17 H19 N7

RESIDUE   5TN     62
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  OAT HAQ1 HAQ2
CONECT      OAT    2 CAQ  CAX
CONECT      CAX    3 OAT  CAN  CAZ
CONECT      CAN    3 CAX  CBA  HAN
CONECT      CBA    3 CAN  CBC  CBB
CONECT      CBC    4 CBA  CAB  CAC  CAR
CONECT      CAB    4 CBC HAB1 HAB2 HAB3
CONECT      CAC    4 CBC HAC1 HAC2 HAC3
CONECT      CAR    4 CBC  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CBD HAS1 HAS2
CONECT      CBD    4 CAS  CAD  CAE  CBB
CONECT      CAD    4 CBD HAD1 HAD2 HAD3
CONECT      CAE    4 CBD HAE1 HAE2 HAE3
CONECT      CBB    3 CBA  CBD  CAO
CONECT      CAO    3 CBB  CAZ  HAO
CONECT      CAZ    3 CAX  CAO  CAY
CONECT      CAY    3 CAZ  CAM  CAW
CONECT      CAM    3 CAY  CAV  HAM
CONECT      CAW    3 CAY  OAH  CAL
CONECT      OAH    2 CAW  HAH
CONECT      CAL    3 CAW  CAK  HAL
CONECT      CAK    3 CAL  CAV  HAK
CONECT      CAV    3 CAM  CAK  CAJ
CONECT      CAJ    3 CAV  CAI  HAJ
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAU    3 CAI  OAG  OAF
CONECT      OAG    2 CAU  HAG
CONECT      OAF    1 CAU
CONECT      HAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAH    1 OAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
END   
HET    5TN             62
HETNAM     5TN (2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,
HETNAM   2 5TN 7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
FORMUL      5TN    C26 H32 O4

RESIDUE   5TP     31
CONECT      N11    3 C21  C61  H2
CONECT      C21    4 N11  C31  C1'  H21
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C1'    4 C21  C2' H1'1 H1'2
CONECT      C2'    4 C1' C2'1 H2'1 H2'2
CONECT      S1     2 C52  C22
CONECT      O2     1C2'1
CONECT      C52    3 S1   C42  H5
CONECT      C22    3 S1  C2'1  N3
CONECT     C2'1    3 C2'  O2   C22
CONECT      C42    3 C52  N3   H43
CONECT      N3     2 C22  C42
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C52
CONECT      H43    1 C42
CONECT      H2     1 N11
END   
HET    5TP             31
HETNAM     5TP 3-[(2R)-piperidin-2-yl]-1-(1,3-thiazol-2-yl)propan-1-on
HETNAM   2 5TP e
FORMUL      5TP    C11 H16 N2 O1 S1

RESIDUE   5TS     19
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  OXT
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      OXT    2 S8   HXT
CONECT      HXT    1 OXT
END   
HET    5TS             19
HETNAM     5TS 5-(1,2-oxazol-5-yl)thiophene-2-sulfonic acid
FORMUL      5TS    C7 H5 N1 O4 S2

RESIDUE   5UA     34
CONECT      OP1    2 C6'  HP1
CONECT      O5'    2 C5'  C6'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      O3'    2 C3' HO3'
CONECT      C6'    3 OP1  O5'  OP3
CONECT      OP3    1 C6'
CONECT      HP1    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
CONECT     HO3'    1 O3'
END   
HET    5UA             34
HETNAM     5UA 5'-O-CARBOXY-2'-DEOXYADENOSINE
FORMUL      5UA    C11 H13 N5 O5

RESIDUE   5UD     29
CONECT      F5     1 C5
CONECT      C5     3 F5   C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    5UD             29
HETNAM     5UD 5-FLUOROURIDINE
FORMUL      5UD    C9 H11 F1 N2 O6

RESIDUE   5UM     31
CONECT      C01    3 S01  C02  C06
CONECT      F01    1 C03
CONECT      N01    3 S01 HN01 HN0A
CONECT      O01    1 S01
CONECT      S01    4 C01  N01  O01  O02
CONECT      C02    3 C01  C03  H02
CONECT      O02    1 S01
CONECT      C03    3 F01  C02  C04
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C04  C08 HN07
CONECT      C08    3 N07  O08  C09
CONECT      O08    1 C08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      S14    2 C10  C13
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    5UM             31
HETNAM     5UM N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetami
HETNAM   2 5UM de
FORMUL      5UM    C12 H11 F1 N2 O3 S2

RESIDUE   5UN     31
CONECT      C01    3 S01  C02  C06
CONECT      N01    3 S01 HN01 HN0A
CONECT      O01    1 S01
CONECT      S01    4 C01  N01  O01  O02
CONECT      C02    3 C01  C03  H02
CONECT      O02    1 S01
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C04  C08 HN07
CONECT      C08    3 N07  O08  C09
CONECT      O08    1 C08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      S14    2 C10  C13
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    5UN             31
HETNAM     5UN N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
FORMUL      5UN    C12 H12 N2 O3 S2

RESIDUE   5WA     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1E
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N1F
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   C1D
CONECT      C1A    4 O1N  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 C6   H1D H1DA H1DB
CONECT      N1E    3 C2  HN1E HN1A
CONECT      N1F    3 C4  HN1F HN1B
CONECT      O1G    2 C1Y HO1G
CONECT      C1H    2 C5   C1I
CONECT      C1I    2 C1H  C1Y
CONECT      C1J    3 C1U  C1V  H1J
CONECT      C1K    3 C1U  C1W  H1K
CONECT      O1N    2 C1A  C1V
CONECT      O1O    2 C1B  C1W
CONECT      O1P    2 C1C  C1X
CONECT      C1U    3 C1J  C1K  C1Y
CONECT      C1V    3 C1J  O1N  C1X
CONECT      C1W    3 C1K  O1O  C1X
CONECT      C1X    3 O1P  C1V  C1W
CONECT      C1Y    4 O1G  C1I  C1U  H1Y
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT     HN1E    1 N1E
CONECT     HN1A    1 N1E
CONECT     HN1F    1 N1F
CONECT     HN1B    1 N1F
CONECT     HO1G    1 O1G
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Y    1 C1Y
END   
HET    5WA             45
HETSYN     5WA (R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)
HETSYN   2 5WA prop-1-ynyl)-6-methylpyrimidine
HETNAM     5WA (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-tr
HETNAM   2 5WA imethoxyphenyl)prop-2-yn-1-ol
FORMUL      5WA    C17 H20 N4 O4

RESIDUE   5WB     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1F
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N1G
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   C1E
CONECT      C1A    4 O1N  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 O1Q  H1D H1DA H1DB
CONECT      C1E    4 C6   H1E H1EA H1EB
CONECT      N1F    3 C2  HN1F HN1A
CONECT      N1G    3 C4  HN1G HN1B
CONECT      C1H    2 C5   C1I
CONECT      C1I    2 C1H  C1Z
CONECT      C1J    3 C1U  C1W  H1J
CONECT      C1K    3 C1U  C1X  H1K
CONECT      O1N    2 C1A  C1W
CONECT      O1O    2 C1B  C1X
CONECT      O1P    2 C1C  C1Y
CONECT      O1Q    2 C1D  C1Z
CONECT      C1U    3 C1J  C1K  C1Z
CONECT      C1W    3 C1J  O1N  C1Y
CONECT      C1X    3 C1K  O1O  C1Y
CONECT      C1Y    3 O1P  C1W  C1X
CONECT      C1Z    4 C1I  O1Q  C1U  H1Z
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     H1EB    1 C1E
CONECT     HN1F    1 N1F
CONECT     HN1A    1 N1F
CONECT     HN1G    1 N1G
CONECT     HN1B    1 N1G
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Z    1 C1Z
END   
HET    5WB             48
HETSYN     5WB (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)
HETSYN   2 5WB prop-1-ynyl)-6-methylpyrimidine
HETNAM     5WB 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1
HETNAM   2 5WB -yl]-6-methylpyrimidine-2,4-diamine
FORMUL      5WB    C18 H22 N4 O4

RESIDUE    5X     45
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  N1   H22
CONECT      C24    3 S19  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      C1     4 C2   C14 H11A  H12
CONECT      C2     3 C1   C3   C4
CONECT      N1     3 N22  C9   C7
CONECT      C9     3 N1   S1   S2
CONECT      C14    4 C1   C7   S1   H14
CONECT      C7     3 N1   C14  O1
CONECT      S1     2 C9   C14
CONECT      S2     1 C9
CONECT      O1     1 C7
CONECT      C3     3 C2   C5   H3
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 C3   C6   C8
CONECT      C6     3 C5   C11  H6
CONECT      C8     3 C5   C10  H8
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C6   C13  H11
CONECT      C13    3 C10  C11  H13
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    5X              45
HETNAM     5X  5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-
HETNAM   2 5X  4-OXO-2-THIONOTHIAZOLIDINE
FORMUL      5X     C19 H18 N2 O3 S3

RESIDUE   5Y0     40
CONECT      C13    3 C14  C18  N9
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  I20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  F19
CONECT      N9     3 C13  C5   H9
CONECT      C5     3 N9   C6   C4
CONECT      C6     3 C5   C1   C10
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F8
CONECT      C4     3 C5   C3   F7
CONECT      C10    3 C6   N12  O11
CONECT      N12    3 C10  O21  H12
CONECT      O11    1 C10
CONECT      O21    2 N12  C22
CONECT      C22    4 O21  C25 H221 H222
CONECT      C24    4 O23  C25 H241 H242
CONECT      O26    2 C25  H26
CONECT      O23    2 C24  H23
CONECT      C25    4 C22  C24  O26  H25
CONECT      I20    1 C16
CONECT      F19    1 C18
CONECT      F7     1 C4
CONECT      F8     1 C3
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H9     1 N9
CONECT      H15    1 C15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H23    1 O23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H12    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 O26
END   
HET    5Y0             40
HETSYN     5Y0 N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IO
HETSYN   2 5Y0 DOPHENYL)AMINO]BENZAMIDE
HETNAM     5Y0 N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-
HETNAM   2 5Y0 [(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
FORMUL      5Y0    C16 H14 F3 I1 N2 O4

RESIDUE   5YI     77
CONECT      C12    4 C13  C11  H1   H2
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C08  H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    3 C15  C17  H6
CONECT      C21    4 C20  H8   H9   H10
CONECT      C23    4 C24  S22  H11  H12
CONECT      C24    4 C23  C27  C26  O03
CONECT      C29    4 C27  H13  H14  H15
CONECT      C27    4 C24  C29  H16  H17
CONECT      C26    4 C24  C28  H18  H19
CONECT      C28    4 C26  H20  H21  H22
CONECT      O03    2 C24  H23
CONECT      S22    2 C23  C20
CONECT      C20    4 C21  S22  C17  H24
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H26  H27  H28
CONECT      C11    4 C12  C09  H29  H30
CONECT      C09    4 C11  C08  H31  H32
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H33
CONECT      C06    3 C07  C05  H34
CONECT      C05    3 C06  C10  C04
CONECT      C10    4 C05  C01  H35  H36
CONECT      C01    4 C10  O01  C02  H37
CONECT      O01    2 C01  H38
CONECT      C04    4 C05  C03  H39  H40
CONECT      C03    4 C04  O02  C02  H41
CONECT      O02    2 C03  H42
CONECT      C02    3 C01  C03  C30
CONECT      C30    3 C02  C31  H43
CONECT      C31    4 C30  O04  H44  H45
CONECT      O04    2 C31  H46
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 O03
CONECT      H24    1 C20
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C07
CONECT      H34    1 C06
CONECT      H35    1 C10
CONECT      H36    1 C10
CONECT      H37    1 C01
CONECT      H38    1 O01
CONECT      H39    1 C04
CONECT      H40    1 C04
CONECT      H41    1 C03
CONECT      H42    1 O02
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 O04
END   
HET    5YI             77
HETNAM     5YI (1R,2Z,3R,5E,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su
HETNAM   2 5YI lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,
HETNAM   3 5YI 7,16-triene-1,3-diol
FORMUL      5YI    C28 H44 O4 S1

RESIDUE   5YL     53
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  C17
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      C17    4 P    C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C5  H131 H132
CONECT      C5     3 C13  C4   C6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H91
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11 H101
CONECT      O10    2 C10 H10O
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11 H11O
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 H12O
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H10O    1 O10
CONECT     H111    1 C11
CONECT     H11O    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H12O    1 O12
END   
HET    5YL             53
HETNAM     5YL 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PEN
HETNAM   2 5YL TYL-1-PHOSPHONIC ACID
FORMUL      5YL    C14 H26 N3 O9 P1

RESIDUE   5Z5     39
CONECT      C17    4 N3  H171 H172 H173
CONECT      N3     3 C17  C16  H3
CONECT      C16    3 N3   O2   C12
CONECT      O2     1 C16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C13    3 C12  C15  N2
CONECT      C15    4 C13 H151 H152 H153
CONECT      N2     3 C13  C10  H2
CONECT      C10    3 C11  N2   C9
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   C5   C8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C6   HB
CONECT      C6     3 C5   C3   N1
CONECT      N1     3 C6   C8   H1
CONECT      C8     3 C7   N1   O1
CONECT      O1     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H2     1 N2
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      H1     1 N1
END   
HET    5Z5             39
HETNAM     5Z5 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M
HETNAM   2 5Z5 ETHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3
HETNAM   3 5Z5 -CARBOXAMIDE
FORMUL      5Z5    C17 H16 Cl1 N3 O2

RESIDUE   5ZA     45
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  O24  C22  H23
CONECT      O24    2 C23  H24
CONECT      C22    4 C23  N26  C14  H22
CONECT      N26    3 C22 H261 H262
CONECT      C14    3 C22  N13  N15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  C16
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C11  C8   C1
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N10  C1
CONECT      N10    3 C2  H101 H102
CONECT      C1     3 C7   C6   C2
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C14  C16  C18
CONECT      C18    4 N15  C19 H181 H182
CONECT      C19    3 C18  O21  OXT
CONECT      O21    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      OXT    2 C19  HXT
CONECT      HXT    1 OXT
END   
HET    5ZA             45
HETNAM     5ZA (5Z)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-5-[(4-AMINO-1H
HETNAM   2 5ZA -INDOL-3-YL)METHYLENE]-3-(2-HYDROXYETHYL)-3,5-DIHYDRO-4
HETNAM   3 5ZA H-IMIDAZOL-4-ONE
FORMUL      5ZA    C17 H19 N5 O4

RESIDUE   600    100
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  C35
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C52
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  C32
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C68
CONECT      C25    3 C20  C24  H25
CONECT      C30    4 C4   N31  C32  C35
CONECT      N31    3 C30  C43  N47
CONECT      C32    4 C21  C30 H321 H322
CONECT      C35    4 C11  C30 H351 H352
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N46
CONECT      C43    3 N31  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      N46    2 C42  N47
CONECT      N47    2 N31  N46
CONECT      C52    4 C14  F53  F54  P55
CONECT      F53    1 C52
CONECT      F54    1 C52
CONECT      P55    4 C52  O56  O57  O58
CONECT      O56    2 P55  H56
CONECT      O57    2 P55  H57
CONECT      O58    1 P55
CONECT      C61    3 C64  C68  H61
CONECT      C62    3 C63  C67  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C61  C63  C65
CONECT      C65    3 C64  N66  C70
CONECT      N66    2 C65  C67
CONECT      C67    3 C62  N66  C71
CONECT      C68    3 C24  C61  C69
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C65  C69  P79
CONECT      P79    4 C70  O80  O81  O82
CONECT      O80    2 P79  H80
CONECT      O81    2 P79  H81
CONECT      O82    1 P79
CONECT      C76    4 O77 H761 H762 H763
CONECT      O77    2 C76  C71
CONECT      C71    4 C67  O77  C72  H71
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74  C75  H73
CONECT      C74    4 C73 H741 H742 H743
CONECT      C75    4 C73 H751 H752 H753
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
xxCONECT      H56    1 O56
xxCONECT      H57    1 O57
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H69    1 C69
xxCONECT      H80    1 O80
xxCONECT      H81    1 O81
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT      H71    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      H73    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
END   
HET    600            100
HETNAM     600 6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR
HETNAM   2 600 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1
HETNAM   3 600 S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
FORMUL      600    C43 H42 F2 N4 O7 P2

RESIDUE   605     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F35
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F34
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   C11  H10 H10A
CONECT      C11    4 C10  C14  N15  H11
CONECT      C14    3 C11  C17  C21
CONECT      N15    3 C11 HN15 HN1A
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C26    3 C19  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C40
CONECT      C31    3 C26  C30  H31
CONECT      F34    1 C5
CONECT      F35    1 C2
CONECT      C40    3 C30  N41  O42
CONECT      N41    3 C40 HN41 HN4A
CONECT      O42    1 C40
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN41    1 N41
CONECT     HN4A    1 N41
END   
HET    605             44
HETNAM     605 4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3
HETNAM   2 605 -carboxamide
FORMUL      605    C21 H18 F2 N2 O1

RESIDUE   606     51
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C28  H33
CONECT      C28    3 C29  C33  C27
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  P24 H251 H252
CONECT      P24    4 C25  O34  O35  C23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      C23    4 P24  C1  H231 H232
CONECT      C1     4 C23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    3 C10 H121 H122
CONECT      N11    2 C10 HN11
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT     HO35    1 O35
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HN11    1 N11
END   
HET    606             51
HETNAM     606 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYD
HETNAM   2 606 ROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID
FORMUL      606    C19 H24 N3 O4 P1

RESIDUE   607     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  N2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N2B    3 C2B HN2A HN2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HN2A    1 N2B
CONECT     HN2B    1 N2B
END   
HET    607             53
HETSYN     607 CRA_18607
HETNAM     607 2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-
HETNAM   2 607 2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      607    C24 H19 N5 O5 2-

RESIDUE   608     50
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O2
CONECT      C16    3 N4   C17  H16
CONECT      N4     2 C16  C9
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C8   C7
CONECT      C8     3 C18  C9   H8
CONECT      C9     3 N4   C8   H9
CONECT      C19    3 C20  C23  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N3   H22
CONECT      N3     2 C22  C23
CONECT      C23    3 C19  N3   N1
CONECT      N1     3 C23  C7   HN1
CONECT      C7     4 C18  N1   H71  H72
CONECT      C24    3 C19  N2   O1
CONECT      N2     3 C12  C24  HN2
CONECT      O1     1 C24
CONECT      O2     2 C15  C5
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    608             50
HETNAM     608 N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicoti
HETNAM   2 608 namide
FORMUL      608    C24 H20 N4 O2

RESIDUE   609     34
CONECT      CAW    3 CAR  CAS  CAT
CONECT      CAR    3 CAW  CAI  CAO
CONECT      CAI    3 CAR  CAF  HAI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAJ    3 CAF  CAS  HAJ
CONECT      CAS    3 CAW  CAJ  CAP
CONECT      CAP    3 CAS  OAB  NAX
CONECT      OAB    1 CAP
CONECT      NAX    3 CAP  CAU  CAV
CONECT      CAU    3 NAX  CAK  CAQ
CONECT      CAK    3 CAU  CAE  HAK
CONECT      CAE    3 CAK  CAD  HAE
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAH    3 CAD  CAQ  HAH
CONECT      CAQ    3 CAU  CAH  NAM
CONECT      NAM    2 CAQ  CAV
CONECT      CAV    3 NAX  NAM  CAT
CONECT      CAT    3 CAW  CAV  CAL
CONECT      CAL    3 CAT  CAG  HAL
CONECT      CAG    3 CAL  CAO  HAG
CONECT      CAO    3 CAR  CAG  CAN
CONECT      CAN    3 CAO  OAC  OAA
CONECT      OAC    2 CAN HOAC
CONECT      OAA    1 CAN
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
END   
HET    609             34
HETNAM     609 7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carbo
HETNAM   2 609 xylic acid
FORMUL      609    C19 H10 N2 O3

RESIDUE   60K     37
CONECT      S      4 C1   N1   O1   O2
CONECT      C1     3 S    C2   C15
CONECT      N1     3 S    HN1 HN1A
CONECT      O1     1 S
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C4   HN2
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C5
CONECT      O3     1 C6
CONECT      C4     3 N2   C3   C14
CONECT      N4     3 C6   C7   HN4
CONECT      O4     1 C11
CONECT      C5     3 N3   C6   C13
CONECT      O5     2 C11  HO5
CONECT      C6     3 O3   N4   C5
CONECT      C7     3 N4   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 O4   O5   C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C5   C7   C12
CONECT      C14    3 C4   C15  H14
CONECT      C15    3 C1   C14  H15
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    60K             37
HETNAM     60K (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3
HETNAM   2 60K -dihydro-1H-indole-5-carboxylic acid
FORMUL      60K    C15 H12 N4 O5 S1

RESIDUE   610     51
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   N7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      N7     3 C3   C11  C28
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C13  H10
CONECT      C11    3 N7   N12  H11
CONECT      N12    2 C11  C29
CONECT      C13    4 C10  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O25
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  O23
CONECT      C18    3 C17  C19  O24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N22
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C20  O26  O27
CONECT      O23    2 C17 HO23
CONECT      O24    2 C18 HO24
CONECT      O25    1 C15
CONECT      O26    1 N22
CONECT      O27    1 N22
CONECT      C28    3 N7   C29  N33
CONECT      C29    3 N12  C28  C30
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  N33  H32
CONECT      N33    2 C28  C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT      H32    1 C32
END   
HET    610             51
HETNAM     610 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxol
HETNAM   2 610 an-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
FORMUL      610    C19 H18 N6 O8

RESIDUE   611     50
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   S7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      S7     2 C3   C11
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C12  H10
CONECT      C11    3 S7   C27  C31
CONECT      C12    4 C10  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  O24
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  O23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C19  O25  O26
CONECT      O22    2 C16 HO22
CONECT      O23    2 C17 HO23
CONECT      O24    1 C14
CONECT      O25    1 N21
CONECT      O26    1 N21
CONECT      C27    3 C11  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C11  C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    611             50
HETNAM     611 N-[(E)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-pyridin-4-ylsul
HETNAM   2 611 fanyl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-be
HETNAM   3 611 nzamide
FORMUL      611    C19 H19 N3 O8 S1

RESIDUE   612     48
CONECT      C1     4 C2   C6   S    H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      S      2 C1   C7
CONECT      C7     3 S    C12  N8
CONECT      C12    3 C7   CF   C11
CONECT      CF     4 C12  CH   CI   HF
CONECT      CH     4 CF   HH   HHA  HHB
CONECT      CI     4 CF   HI   HIA  HIB
CONECT      C11    3 C12  O11  N10
CONECT      O11    1 C11
CONECT      N8     3 C7   C9   CA
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C11  C9  HN10
CONECT      CA     4 N8   OB   HA   HAA
CONECT      OB     2 CA   CC
CONECT      CC     4 OB   CD   HC   HCA
CONECT      CD     4 CC   HD   HDA  HDB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HF     1 CF
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HHB    1 CH
CONECT      HI     1 CI
CONECT      HIA    1 CI
CONECT      HIB    1 CI
CONECT     HN10    1 N10
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HDB    1 CD
END   
HET    612             48
HETSYN     612 TNK-6123
HETNAM     612 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethy
HETNAM   2 612 l)pyrimidine-2,4(1H,3H)-dione
FORMUL      612    C16 H26 N2 O3 S1

RESIDUE   613     31
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C6   C7   C10
CONECT      CL1    1 C3
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   C11
CONECT      C3     3 CL1  C2   C4
CONECT      N3     2 C11  HN3
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C11  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   N1   C5
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 N2   C7   H8   H8A
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    4 N1   C9   H10 H10A
CONECT      C11    3 N2   N3   N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    613             31
HETNAM     613 4-(4-chlorophenyl)piperazine-1-carboximidamide
FORMUL      613    C11 H15 Cl1 N4

RESIDUE   614     63
CONECT      N1     2 N2   C3
CONECT      N2     3 N1   C4   C16
CONECT      C3     3 N1   C6   N8
CONECT      C4     3 N2   C5   O18
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C3   C5   C15
CONECT      C7     3 N8   N9   C10
CONECT      N8     3 C3   C7   HN8
CONECT      N9     3 C7   N11  HN9
CONECT      C10    3 C7   C12  H10
CONECT      N11    2 N9   C12
CONECT      C12    3 C10  N11  C32
CONECT      N13    3 C20  C22  C23
CONECT      N14    3 C24  C25  C29
CONECT      C15    3 C6   C26  H15
CONECT      C16    4 N2   C27  C28  H16
CONECT      C17    3 C5   C19  H17
CONECT      O18    1 C4
CONECT      C19    3 C17  C20  C26
CONECT      C20    4 N13  C19  H20 H20A
CONECT      O21    2 C30  C31
CONECT      C22    4 N13  C25  H22 H22A
CONECT      C23    4 N13  C24  H23 H23A
CONECT      C24    4 N14  C23  H24 H24A
CONECT      C25    4 N14  C22  H25 H25A
CONECT      C26    3 C15  C19  H26
CONECT      C27    4 C16  C30  H27 H27A
CONECT      C28    4 C16  C31  H28 H28A
CONECT      C29    4 N14  H29 H29A H29B
CONECT      C30    4 O21  C27  H30 H30A
CONECT      C31    4 O21  C28  H31 H31A
CONECT      C32    4 C12  H32 H32A H32B
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      HN9    1 N9
END   
HET    614             63
HETNAM     614 7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyra
HETNAM   2 614 zol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-
HETNAM   3 614 1(2H)-one
FORMUL      614    C23 H31 N7 O2

RESIDUE   615     60
CONECT      C7     3 C8   O3   C6
CONECT      C27    3 C28  C26  H27
CONECT      C17    3 C16  C18  H17
CONECT      C1     3 O1   C22  N3
CONECT      C8     3 C7   C9   H8
CONECT      N2     3 C3   O4   HN2
CONECT      O2     1 C3
CONECT      O1     1 C1
CONECT      C3     3 N2   O2   C21
CONECT      C28    3 C27  C20  H28
CONECT      C26    3 C27  C25  H26
CONECT      N1     2 C12  C14
CONECT      C2     4 C4   C22  H2   H2A
CONECT      O3     2 C7   C10
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C4   H9
CONECT      C10    4 O3   C11  H10 H10A
CONECT      C11    3 C10  C13  C15
CONECT      C12    3 N1   C13  C20
CONECT      C13    3 C11  C12  H13
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C17  C15  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C28  C12  C24
CONECT      C21    4 C3   C22  C23  H21
CONECT      C22    4 C1   C2   C21  C23
CONECT      C23    4 C21  C22  H23 H23A
CONECT      O4     2 N2   HO4
CONECT      N3     3 C1   HN3 HN3A
CONECT      C24    3 C20  C25  H24
CONECT      C25    3 C26  C24  H25
CONECT      H27    1 C27
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    615             60
HETNAM     615 (1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)metho
HETNAM   2 615 xy]benzyl}cyclopropane-1,2-dicarboxamide
FORMUL      615    C28 H25 N3 O4

RESIDUE   616     60
CONECT      O5     1 C30
CONECT      C30    3 O5   C7  H30C
CONECT      C7     4 C30  C27  C8   HC7
CONECT      C27    4 C7   C17  C1  H27C
CONECT      C17    4 C27 H171 H172 H173
CONECT      C1     4 C27 HC11 HC12 HC13
CONECT      C8     4 C7   C29  N1   HC8
CONECT      C29    4 C8   N2   C28 H29C
CONECT      N2     3 C29  S1   HN2
CONECT      S1     4 N2   O2   O1   C3
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C3     4 S1  HC31 HC32 HC33
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    4 C28  N1  H261 H262
CONECT      N1     3 C8   C26  C2
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     4 C5   N49 HC61 HC62
CONECT      N49    3 C6   C50  C48
CONECT      C50    4 N49  C45 H501 H502
CONECT      C45    4 C50  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 N49  C47 H481 H482
CONECT     H30C    1 C30
CONECT      HC7    1 C7
CONECT     H27C    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC8    1 C8
CONECT     H29C    1 C29
CONECT      HN2    1 N2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    616             60
HETNAM     616 N-[2-(1-FORMYL-2-METHYL-PROPYL)-1-(4-PIPERIDIN-1-YL-BUT
HETNAM   2 616 -2-ENOYL)-PYRROLIDIN-3-YL]-METHANESULFONAMIDE
FORMUL      616    C19 H33 N3 O4 S1

RESIDUE   617     33
CONECT      C7     3 O2   O1   C5
CONECT      C1     3 C2   C6   H1
CONECT      C8     3 N1   O3   C9
CONECT      O2     2 C7   HO2
CONECT      O1     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C8   C4   HN1
CONECT      C2     3 C1   C3   H2
CONECT      O3     1 C8
CONECT      C4     3 C3   N1   C5
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    3 O4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      CL1    1 C13
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    617             33
HETSYN     617 2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID
HETNAM     617 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
FORMUL      617    C15 H12 Cl1 N1 O4

RESIDUE   618     67
CONECT      O6     1 C5
CONECT      C5     3 O6   C3   N7
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2  H11A  H12 H13A
CONECT      C4     4 C3   H41  H42  H43
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   C9   C14  H8
CONECT      C9     3 C8   O15  N10
CONECT      O15    1 C9
CONECT      C14    3 C8   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10  S16  H11
CONECT      N10    3 C9   C11  C18
CONECT      S16    2 C11  C17
CONECT      C17    4 S16  C19  C20  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C18    4 N10  C17  C21  H18
CONECT      C21    3 C18  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    3 N23  C25  N28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C29  N27
CONECT      C29    4 C26 H291 H292 H293
CONECT      N27    2 C26  N28
CONECT      N28    3 C24  N27  C30
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    618             67
HETNAM     618 (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N
HETNAM   2 618 -(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A
HETNAM   3 618 -HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
FORMUL      618    C25 H32 N6 O3 S1

RESIDUE   619     67
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    619             67
HETNAM     619 N-[(E)-3-[(2R,3S,4R,5R)-5-(6-ethylaminopurin-9-yl)-3,4-
HETNAM   2 619 dihydroxy-oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 619 ,3-dihydroxy-benzamide
FORMUL      619    C27 H27 F1 N6 O6

RESIDUE   61E     58
CONECT      C26    4 N3   H26 H26A H26B
CONECT      N3     3 C26  C25  C24
CONECT      C25    4 N3   H25 H25A H25B
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  O4   H22 H22A
CONECT      O4     2 C22  C20
CONECT      C20    3 O4   C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C16  C13
CONECT      C16    3 C18  C15  N2
CONECT      N2     3 C16  C21  C14
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C14    3 N2   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C13    3 C15  C14  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   CL1
CONECT      CL1    1 C8
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    61E             58
HETNAM     61E 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydro
HETNAM   2 61E xy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
FORMUL      61E    C26 H24 Cl1 N3 O4

RESIDUE   61K     51
CONECT      N1     3 CAL  CAM  HN1
CONECT      S1     4 N6   OAD  OAE  CBA
CONECT      N2     2 CAL  CAZ
CONECT      N3     3 CAO  CAW  HN3
CONECT      N4     3 CBB  CBD  HN4
CONECT      N5     2 N8   CBC
CONECT      N6     3 S1   HN6 HN6A
CONECT      N8     3 N5   CAX  HN8
CONECT      OAB    1 CAW
CONECT      OAC    1 CBB
CONECT      OAD    1 S1
CONECT      OAE    1 S1
CONECT      CAF    3 CAH  CAX  HAF
CONECT      CAG    3 CAI  CAX  HAG
CONECT      CAH    3 CAF  CBA  HAH
CONECT      CAI    3 CAG  CBA  HAI
CONECT      CAJ    3 CAK  CAY  HAJ
CONECT      CAK    3 CAJ  CBD  HAK
CONECT      CAL    3 N1   N2   HAL
CONECT      CAM    3 N1   CAZ  HAM
CONECT      CAN    3 CAY  CBE  HAN
CONECT      CAO    4 N3   CAP  HAO HAOA
CONECT      CAP    4 CAO  CAZ  HAP HAPA
CONECT      CAW    3 N3   OAB  CAY
CONECT      CAX    3 N8   CAF  CAG
CONECT      CAY    3 CAJ  CAN  CAW
CONECT      CAZ    3 N2   CAM  CAP
CONECT      CBA    3 S1   CAH  CAI
CONECT      CBB    3 N4   OAC  CBC
CONECT      CBC    3 N5   CBB  CBE
CONECT      CBD    3 N4   CAK  CBE
CONECT      CBE    3 CAN  CBC  CBD
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN8    1 N8
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HN1    1 N1
END   
HET    61K             51
HETNAM     61K (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfam
HETNAM   2 61K oylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carb
HETNAM   3 61K oxamide
FORMUL      61K    C20 H19 N7 O4 S1

RESIDUE   61N     22
CONECT      O20    2 C11  H1
CONECT      C11    3 O20  O21  C6
CONECT      O21    1 C11
CONECT      C6     3 C11  C10  C9
CONECT      C10    3 C6   C5   C1
CONECT      C5     3 C10  C4   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 C10  C2   C8
CONECT      C8     3 C1   C7   H6
CONECT      C7     3 C8   C9   H7
CONECT      C9     3 C6   C7   H8
CONECT      H1     1 O20
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C8
CONECT      H7     1 C7
CONECT      H8     1 C9
END   
HET    61N             22
HETSYN     61N 6-HYDROXY-1-NAPHTHOIC ACID
HETNAM     61N 6-hydroxynaphthalene-1-carboxylic acid
FORMUL      61N    C11 H8 O3

RESIDUE   61X     47
CONECT      C1     4 S1   H1   H1A  H1B
CONECT      F1     1 C23
CONECT      N1     2 C16  C17
CONECT      O1     1 S1
CONECT      S1     4 C1   O1   C2   O2
CONECT      C2     3 S1   C3   C7
CONECT      F2     1 C23
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C23
CONECT      O3     2 C6   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O3   C5   C7
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N1   C15  H16
CONECT      C17    3 N1   C18  C22
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  C23
CONECT      C23    4 F1   F2   F3   C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    61X             47
HETNAM     61X 4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromet
HETNAM   2 61X hyl)quinoline
FORMUL      61X    C23 H16 F3 N1 O3 S1

RESIDUE   621     48
CONECT      CAT    3 OAV  CAU  NAS
CONECT      OAV    1 CAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      NAS    3 CAT  CAQ HNAS
CONECT      CAQ    4 NAS  CAP  HAQ HAQA
CONECT      CAP    3 CAQ  OAR  NAM
CONECT      OAR    1 CAP
CONECT      NAM    3 CAP  CAK HNAM
CONECT      CAK    4 NAM  CAJ  CAN  HAK
CONECT      CAJ    3 CAK  OAL  N
CONECT      OAL    1 CAJ
CONECT      CAN    4 CAK  OAO  HAN HANA
CONECT      OAO    2 CAN HOAO
CONECT      C      3 O    CA   CAC
CONECT      N      3 CAJ  CA   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CAC    4 C    OXT  HAC HACA
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OXT    2 CAC  HXT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT     HNAS    1 NAS
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAM    1 NAM
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HOAO    1 OAO
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HXT    1 OXT
END   
HET    621             48
HETNAM     621 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-
HETNAM   2 621 yl]-L-serinamide
FORMUL      621    C14 H25 N3 O6

RESIDUE   623     47
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   N5   O1
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O2
CONECT      C7     4 C2   H51  H52  H53
CONECT      O1     2 C4   C11
CONECT      O2     2 C6   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C23  N21  N22
CONECT      N21    2 C27  H21
CONECT      N22    3 C27 H221 H222
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      HN5    1 N5
CONECT      H51    1 C7
CONECT      H52    1 C7
CONECT      H53    1 C7
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    623             47
HETSYN     623 ZK-805623
HETNAM     623 3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS
HETNAM   2 623 (BENZENECARBOXIMIDAMIDE)
FORMUL      623    C20 H18 F2 N5 O2 1+

RESIDUE   624     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     3 CX   N45  S48
CONECT      OX     1 CX
CONECT      N02    3 CY   C18  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      C18    3 N02  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    3 N21  C23  O27
CONECT      C23    3 C22  C24  N28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N21  N25  C33
CONECT      O27    1 C22
CONECT      N28    3 C23  C30  H28
CONECT      C30    4 N28  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    3 C26  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  CL1
CONECT      C37    3 C36  C38  CL2
CONECT      C38    3 C33  C37  H38
CONECT      CL1    1 C36
CONECT      CL2    1 C37
CONECT      N45    2 CZ   C46
CONECT      C46    3 N45  C47  H46
CONECT      C47    3 C46  S48  H47
CONECT      S48    2 CZ   C47
CONECT      HY     1 CY
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 C24
CONECT      H28    1 N28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    624             66
HETNAM     624 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIM
HETNAM   2 624 IDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDIN
HETNAM   3 624 OPENTAN-2-YL)ACETAMIDE
FORMUL      624    C24 H28 Cl2 N8 O3 S1

RESIDUE   625     55
CONECT      C1     2 N1   C23
CONECT      N1     1 C1
CONECT      O1     2 C17  C26
CONECT      CL1    1 C18
CONECT      C2     3 C3   C5   H2
CONECT      N2     2 C21  C22
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C19  C20  C24
CONECT      C4     3 C13  C14  H4
CONECT      N4     3 C22  HN4 HN4A
CONECT      C5     3 C2   C16  H5
CONECT      C6     3 C8   C15  H6
CONECT      C7     3 C9   C15  H7
CONECT      C8     3 C6   C17  H8
CONECT      C9     3 C7   C17  H9
CONECT      C10    3 C3   C18  H10
CONECT      C11    3 C12  C19  H11
CONECT      C12    3 C11  C20  H12
CONECT      C13    3 C4   C21  H13
CONECT      C14    3 C4   C22  H14
CONECT      C15    3 C6   C7   C19
CONECT      C16    3 C5   C18  C20
CONECT      C17    3 O1   C8   C9
CONECT      C18    3 CL1  C10  C16
CONECT      C19    3 N3   C11  C15
CONECT      C20    3 N3   C12  C16
CONECT      C21    3 N2   C13  C24
CONECT      C22    3 N2   N4   C14
CONECT      C23    4 C1   C25  H23 H23A
CONECT      C24    4 N3   C21  H24 H24A
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 O1   C25  H26 H26A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    625             55
HETNAM     625 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl
HETNAM   2 625 )-1H-pyrrol-2-yl}phenoxy)butanenitrile
FORMUL      625    C26 H23 Cl1 N4 O1

RESIDUE   626     56
CONECT      C1     3 O2   N3   C32
CONECT      O2     1 C1
CONECT      N3     3 C1   C17  C18
CONECT      N4     3 N6   C15  H4
CONECT      C5     3 N6   N7   C16
CONECT      N6     2 N4   C5
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C8   C11  C14
CONECT      O10    1 C8
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C26  H12
CONECT      C13    3 C14  C26  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N4   C16  C18
CONECT      C16    3 C5   C15  C17
CONECT      C17    3 N3   C16  H17
CONECT      C18    3 N3   C15  H18
CONECT      N19    3 C20  C24  C26
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C25
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C25    4 N22 H251 H252 H253
CONECT      C26    3 C12  C13  N19
CONECT      C27    3 C28  S29  H27
CONECT      C28    3 C27  C30  H28
CONECT      S29    2 C27  C31
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 S29  C30  C32
CONECT      C32    4 C1   C31 H321 H322
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    626             56
HETNAM     626 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-D
HETNAM   2 626 IHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
FORMUL      626    C23 H24 N6 O2 S1

RESIDUE   627     61
CONECT      N1     3 C15  C16  C25
CONECT      N2     2 N4   C13
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    3 N1   C13  H16
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  C20
CONECT      O26    1 C25
CONECT      C27    3 C28  C29  C20
CONECT      C28    3 C27  C31  H28
CONECT      C29    3 C27  C33  H29
CONECT      C31    3 C28  C35  H31
CONECT      C33    3 C29  C35  H33
CONECT      C20    4 C25  C27  O34  H20
CONECT      C35    3 C31  C33  H35
CONECT      C36    4 O34 H361 H362 H363
CONECT      O34    2 C20  C36
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    627             61
HETNAM     627 N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]
HETNAM   2 627 PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAM
HETNAM   3 627 IDE
FORMUL      627    C26 H26 N6 O3

RESIDUE   628     44
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 N3   C11  H10
CONECT      C11    3 C10  N12  N35
CONECT      N12    2 C4   C11
CONECT      S1     4 C14  O34  N1   O1
CONECT      C14    3 S1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N35
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C23    3 C1   C24  O33
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  CL2
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  CL1
CONECT      O33    1 C23
CONECT      O34    1 S1
CONECT      N35    3 C11  C17  H35
CONECT      CL2    1 C25
CONECT      CL1    1 C29
CONECT      N1     3 S1  HN11 HN12
CONECT      O1     1 S1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 N35
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    628             44
HETSYN     628 PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE
HETNAM     628 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]A
HETNAM   2 628 MINO}BENZENESULFONAMIDE
FORMUL      628    C20 H14 Cl2 N4 O3 S1

RESIDUE   629     54
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  O13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C14
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C17  N16  H15
CONECT      C17    3 C15  N19  O18
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C6   H20
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21  H23
CONECT      O18    1 C17
CONECT      N16    3 C15 H161 H162
CONECT      O22    1 C21
CONECT      C6     4 C20  N5   C1   H6
CONECT      N5     3 C6   C4   O28
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     4 C4   C2   O32  H3
CONECT      C2     4 C3   C1   O29  C30
CONECT      C1     4 C6   C2   O64  H1
CONECT      O28    2 N5   H28
CONECT      O32    2 C3   H32
CONECT      O29    2 C2   H29
CONECT      C30    4 C2   O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O64    2 C1   H64
CONECT      O13    2 C12  H13
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT      H23    1 O23
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H28    1 O28
CONECT      H32    1 O32
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H64    1 O64
CONECT      H13    1 O13
END   
HET    629             54
HETSYN     629 SB-239629
HETNAM     629 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-
HETNAM   2 629 TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC AC
HETNAM   3 629 ID
FORMUL      629    C17 H25 N3 O9

RESIDUE   62A     60
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N1   C2   HY
CONECT      CZ     3 CX   N27  S30
CONECT      OX     1 CX
CONECT      N1     3 CY   C9   HN1
CONECT      C2     4 CY   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C6   HN8
CONECT      C9     3 N1   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13  C17
CONECT      C13    3 N12  N14  C19
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  N18
CONECT      C17    3 N12  C16  O26
CONECT      N18    3 C16 H181 H182
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 C17
CONECT      N27    2 CZ   C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  S30  H29
CONECT      S30    2 CZ   C29
CONECT      HY     1 CY
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    62A             60
HETNAM     62A 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUAN
HETNAM   2 62A IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
FORMUL      62A    C22 H26 N8 O3 S1

RESIDUE   62D     33
CONECT      N1     3 C4   C3   HN1
CONECT      N3     2 C4   C6
CONECT      C4     3 N1   N3   N2
CONECT      C5     4 N2   H5   H5A  H5B
CONECT      C6     3 N3   C7   C3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   C9
CONECT      C10    3 N4   N5   N6
CONECT      C1     3 C8   C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C6   C2
CONECT      N2     3 C4   C5   HN2
CONECT      C9     3 C8   O1   N4
CONECT      O1     1 C9
CONECT      N4     3 C10  C9   HN4
CONECT      N5     3 C10  C11  HN5
CONECT      C11    4 N5   C12  H11 H11A
CONECT      N6     2 C10  C1
CONECT      C12    4 C11  H12 H12A H12B
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    62D             33
HETNAM     62D 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4
HETNAM   2 62D ,5-g]quinazolin-8-one
FORMUL      62D    C12 H14 N6 O1

RESIDUE   62K     49
CONECT      N1     2 N2   CAY
CONECT      S1     4 N3   OAF  OAG  CAW
CONECT      N2     3 N1   CAU  HN2
CONECT      N3     3 S1   HN3 HN3A
CONECT      N5     3 CAX  CAZ  HN5
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      OAD    1 CAT
CONECT      OAE    1 CAX
CONECT      OAF    1 S1
CONECT      OAG    1 S1
CONECT      CAH    3 CAJ  CAU  HAH
CONECT      CAI    3 CAK  CAU  HAI
CONECT      CAJ    3 CAH  CAW  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAM  CAV  HAL
CONECT      CAM    3 CAL  CAZ  HAM
CONECT      CAN    3 CAV  CBA  HAN
CONECT      CAO    4 OAS  CBB  HAO HAOA
CONECT      OAS    2 CAO  CAT
CONECT      CAT    3 OAD  OAS  CAV
CONECT      CAU    3 N2   CAH  CAI
CONECT      CAV    3 CAL  CAN  CAT
CONECT      CAW    3 S1   CAJ  CAK
CONECT      CAX    3 N5   OAE  CAY
CONECT      CAY    3 N1   CAX  CBA
CONECT      CAZ    3 N5   CAM  CBA
CONECT      CBA    3 CAN  CAY  CAZ
CONECT      CBB    4 CAA  CAB  CAO  HBB
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HBB    1 CBB
END   
HET    62K             49
HETNAM     62K 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydra
HETNAM   2 62K zinylidene]-2,3-dihydro-1H-indole-5-carboxylate
FORMUL      62K    C19 H20 N4 O5 S1

RESIDUE   62N     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      F1     1 C15
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      F2     1 C15
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C15
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 F1   F2   F3   C12
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    62N             44
HETNAM     62N N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucop
HETNAM   2 62N yranosylamine
FORMUL      62N    C15 H17 F3 N2 O7

RESIDUE   62P     30
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   S8   N4
CONECT      S8     4 C3   O19  O18  C9
CONECT      O19    1 S8
CONECT      O18    1 S8
CONECT      C9     3 S8   O13  C10
CONECT      O13    2 C9   C12
CONECT      C12    3 O13  C17  C11
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16 CL21  C14
CONECT     CL21    1 C15
CONECT      C14    3 C15  C11  H14
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C9   C11  C20
CONECT      C20    4 C10 H201 H202 H203
CONECT      N4     2 C3   N5
CONECT      N5     3 N4   C6   HN5
CONECT      C6     3 N5   O7   C1
CONECT      O7     1 C6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H1     1 C1
END   
HET    62P             30
HETNAM     62P 6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDA
HETNAM   2 62P ZIN-3(2H)-ONE
FORMUL      62P    C13 H9 Cl1 N2 O4 S1

RESIDUE   62U     87
CONECT      CAA    4 OAX  HAA HAAA HAAB
CONECT      CAB    4 OAY  HAB HABA HABB
CONECT      CAC    4 OAZ  HAC HACA HACB
CONECT      CAD    4 CBD  HAD HADA HADB
CONECT      CAE    4 CBE  HAE HAEA HAEB
CONECT      CAF    4 CBN  HAF HAFA HAFB
CONECT      CAG    4 CBO  HAG HAGA HAGB
CONECT      NAH    3 CBC HNAH HNAA
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBF
CONECT      OAK    1 CBL
CONECT      OAL    1 CBM
CONECT      OAM    2 CBQ HOAM
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAO    3 CAN  CBD  HAO
CONECT      CAP    3 CAN  CBP  HAP
CONECT      CAQ    3 CBE  CBO  HAQ
CONECT      CAR    3 CAS  CAT  HAR
CONECT      CAS    3 CAR  OBB  HAS
CONECT      CAT    3 CAR  CBG  HAT
CONECT      CAU    4 CBH  CBN  HAU HAUA
CONECT      CAV    4 CBN  CBR  HAV HAVA
CONECT      NAW    3 CBF  CBI HNAW
CONECT      OAX    2 CAA  CBJ
CONECT      OAY    2 CAB  CBP
CONECT      OAZ    2 CAC  CBR
CONECT      OBA    2 CBC  CBS
CONECT      OBB    2 CAS  CBG
CONECT      CBC    3 NAH  OAI  OBA
CONECT      CBD    3 CAD  CAO  CBF
CONECT      CBE    3 CAE  CAQ  CBS
CONECT      CBF    3 OAJ  NAW  CBD
CONECT      CBG    3 CAT  OBB  CBK
CONECT      CBH    3 CAU  CBJ  CBL
CONECT      CBI    3 NAW  CBK  CBL
CONECT      CBJ    3 OAX  CBH  CBM
CONECT      CBK    3 CBG  CBI  CBM
CONECT      CBL    3 OAK  CBH  CBI
CONECT      CBM    3 OAL  CBJ  CBK
CONECT      CBN    4 CAF  CAU  CAV  HBN
CONECT      CBO    4 CAG  CAQ  CBQ  HBO
CONECT      CBP    4 CAP  OAY  CBS  HBP
CONECT      CBQ    4 OAM  CBO  CBR  HBQ
CONECT      CBR    4 CAV  OAZ  CBQ  HBR
CONECT      CBS    4 OBA  CBE  CBP  HBS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HBO    1 CBO
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAW    1 NAW
CONECT      HBN    1 CBN
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
END   
HET    62U             87
HETNAM     62U (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-
HETNAM   2 62U trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-tri
HETNAM   3 62U oxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carba
HETNAM   4 62U mate
FORMUL      62U    C33 H42 N2 O10

RESIDUE   632     64
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N5   C6   HY
CONECT      CZ     3 CX   N33  S36
CONECT      OX     1 CX
CONECT      N5     3 CY   C13  HN5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N5   O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N28 H151 H152
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  S31
CONECT      N28    3 C15  C27  C29
CONECT      C29    3 C24  N28  O30
CONECT      O30    1 C29
CONECT      S31    2 C27  C32
CONECT      C32    4 S31 H321 H322 H323
CONECT      N33    2 CZ   C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34  S36  H35
CONECT      S36    2 CZ   C35
CONECT      HY     1 CY
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    632             64
HETNAM     632 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-
HETNAM   2 632 YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETA
HETNAM   3 632 MIDE
FORMUL      632    C23 H28 N8 O3 S2

RESIDUE   635     79
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C15
CONECT      N1     3 C6   C7   C19
CONECT      O1     2 C2   C4
CONECT      C2     4 C1   O1   C3   H2
CONECT      N2     3 C10  C11  HN2
CONECT      O2     1 C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C28  C29  C32
CONECT      O3     1 C19
CONECT      C4     3 O1   O2   C5
CONECT      O4     2 C23  C26
CONECT      C5     3 C4   C6   C10
CONECT      O5     2 C30  C31
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   C17  C18
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 N2   C5   C9
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C9   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F1   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C8   H17 H17A H17B
CONECT      C18    4 C8   H18 H18A H18B
CONECT      C19    3 N1   O3   C20
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 O4   C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    4 O4   C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 N3   C27  H28 H28A
CONECT      C29    4 N3   C30  H29 H29A
CONECT      C30    4 O5   C29  H30 H30A
CONECT      C31    4 O5   C32  H31 H31A
CONECT      C32    4 N3   C31  H32 H32A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    635             79
HETNAM     635 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-
HETNAM   2 635 4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[
HETNAM   3 635 4,5-b]indole-5-carboxylate
FORMUL      635    C32 H38 F1 N3 O5

RESIDUE   636     36
CONECT      OX1    2 CX0  H1
CONECT      CX0    3 OX1  OX2  CX1
CONECT      OX2    1 CX0
CONECT      CX1    3 CX0  CX6  CX2
CONECT      CX6    3 CX1  CX5  H2
CONECT      CX5    3 CX6  CX4  H3
CONECT      CX4    3 CX5  CX3  H4
CONECT      CX3    3 CX4  C3   CX2
CONECT      C3     4 CX3  H5   H6   H7
CONECT      CX2    3 CX1  CX3  N1
CONECT      N1     3 CX2  CY1  H8
CONECT      CY1    3 N1   CY2  CY6
CONECT      CY2    3 CY1  CY0  CY3
CONECT      CY0    3 CY2  OY1  OY2
CONECT      OY1    1 CY0
CONECT      OY2    2 CY0  H9
CONECT      CY6    3 CY1  CY5  H10
CONECT      CY5    3 CY6  C5   CY4
CONECT      C5     4 CY5  H11  H12  H13
CONECT      CY4    3 CY5  CY3  H14
CONECT      CY3    3 CY2  CY4  H15
CONECT      H1     1 OX1
CONECT      H2     1 CX6
CONECT      H3     1 CX5
CONECT      H4     1 CX4
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 N1
CONECT      H9     1 OY2
CONECT      H10    1 CY6
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 CY4
CONECT      H15    1 CY3
END   
HET    636             36
HETNAM     636 2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic aci
HETNAM   2 636 d
FORMUL      636    C16 H15 N1 O4

RESIDUE   637     62
CONECT      C1     4 C2   N10  O13  H1
CONECT      C2     4 C1   O3   C4   H2
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   O5   C6   H4
CONECT      O5     2 C4   HO5
CONECT      C6     4 C4   O13  C14  H6
CONECT      C7     4 C35  H7   H7A  H7B
CONECT      N8     2 C9   C12
CONECT      C9     3 N8   N10  H9
CONECT      N10    3 C1   C9   C11
CONECT      C11    3 N10  C12  N40
CONECT      C12    3 N8   C11  C35
CONECT      O13    2 C1   C6
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C31
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C22  C33  H23
CONECT      C24    3 C22  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C29  H26
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  F30
CONECT      F30    1 C29
CONECT      C31    3 C20  O32  C33
CONECT      O32    2 C31 HO32
CONECT      C33    3 C23  C31  O34
CONECT      O34    2 C33 HO34
CONECT      C35    3 C7   C12  N38
CONECT      N38    2 C35  C39
CONECT      C39    3 N38  N40  H39
CONECT      N40    2 C11  C39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO32    1 O32
CONECT     HO34    1 O34
CONECT      H39    1 C39
END   
HET    637             62
HETNAM     637 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-
HETNAM   2 637 9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-di
HETNAM   3 637 hydroxy-benzamide
FORMUL      637    C26 H24 F1 N5 O6

RESIDUE   638     92
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7  H71A  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C76    3 C72  N76  O76
CONECT      C77    3 N76  N77  S79
CONECT      C78    3 C79  N77  H78
CONECT      C79    3 C78  S79  H79
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      N76    3 C76  C77  HN7
CONECT      N77    2 C77  C78
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      O76    1 C76
CONECT      S29    2 C27  C29
CONECT      S79    2 C77  C79
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      HN6    1 N26
CONECT      HN7    1 N76
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    638             92
HETSYN     638 XV638
HETNAM     638 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-
HETNAM   2 638 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-
HETNAM   3 638 1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
FORMUL      638    C41 H38 N6 O5 S2

RESIDUE   63C     62
CONECT      C2     4 C3   C5   C9   H2
CONECT      C3     4 C2   C7   C8   H3
CONECT      N4     3 C8   C9   C1
CONECT      C5     3 C2   N12  O20
CONECT      N6     3 C10  C11  C19
CONECT      C7     3 C3   N14  O21
CONECT      C8     4 C3   N4  H81C H82C
CONECT      C9     4 C2   N4  H91C H92C
CONECT      C10    3 N6   C22  O23
CONECT      C11    3 N6   C13  C24
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C28  H14
CONECT      C15    3 N12  C16  C25
CONECT      C16    3 C13  C15  F30
CONECT      C19    3 N6   C26  H19
CONECT      O20    1 C5
CONECT      O21    1 C7
CONECT      C22    3 C10  C27  H22
CONECT      O23    1 C10
CONECT      C24    3 C11  C25  H24
CONECT      C25    3 C15  C24  H25
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N14  C33  C34
CONECT      F30    1 C16
CONECT      C31    3 C35  C36  CL
CONECT      C33    3 C28  C36  H33
CONECT      C34    3 C28  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  C33  H36
CONECT      C1     4 N4   C40 H11C H12C
CONECT      CL     1 C31
CONECT      C40    3 C1   O41  N42
CONECT      O41    1 C40
CONECT      N42    3 C40  C43  H42
CONECT      C43    4 N42  H50  H51  H52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H42    1 N42
CONECT      H50    1 C43
CONECT      H51    1 C43
CONECT      H52    1 C43
END   
HET    63C             62
HETNAM     63C (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBO
HETNAM   2 63C XYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(
HETNAM   3 63C 2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      63C    C26 H25 Cl1 F1 N5 O4

RESIDUE   63F     73
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C7   C13  H5
CONECT      C6     3 C8   C13  H6
CONECT      C7     3 C5   C14  H7
CONECT      C8     3 C6   C14  H8
CONECT      C9     3 C10  C15  H9
CONECT      C10    3 C9   C16  H10
CONECT      C11    3 C1   C2   C26
CONECT      C12    3 C3   C4   O39
CONECT      C13    3 C5   C6   O40
CONECT      C14    3 C7   C8   S47
CONECT      C15    3 C9   C17  N29
CONECT      C16    3 C10  N30  N31
CONECT      C17    3 C15  N33  O35
CONECT      C18    3 C24  N34  O36
CONECT      C19    4 C20  C25  H19 H19A
CONECT      C20    4 C19  C25  H20 H20A
CONECT      C21    4 C22  N31  H21 H21A
CONECT      C22    4 C21  N32  H22 H22A
CONECT      C23    4 C24  N31  H23 H23A
CONECT      C24    4 C18  C23  N32  H24
CONECT      C25    4 C19  C20  N33  H25
CONECT      C26    4 C11  N34  H26 H26A
CONECT      C27    4 O39  F41  F42  F43
CONECT      C28    4 O40  F44  F45  F46
CONECT      N29    2 C15  N30
CONECT      N30    2 C16  N29
CONECT      N31    3 C16  C21  C23
CONECT      N32    3 C22  C24  S47
CONECT      N33    3 C17  C25 HN33
CONECT      N34    3 C18  C26 HN34
CONECT      O35    1 C17
CONECT      O36    1 C18
CONECT      O37    1 S47
CONECT      O38    1 S47
CONECT      O39    2 C12  C27
CONECT      O40    2 C13  C28
CONECT      F41    1 C27
CONECT      F42    1 C27
CONECT      F43    1 C27
CONECT      F44    1 C28
CONECT      F45    1 C28
CONECT      F46    1 C28
CONECT      S47    4 C14  N32  O37  O38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN33    1 N33
CONECT     HN34    1 N34
END   
HET    63F             73
HETNAM     63F N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]ca
HETNAM   2 63F rbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}pipera
HETNAM   3 63F zin-1-yl]pyridazine-3-carboxamide
FORMUL      63F    C28 H26 F6 N6 O6 S1

RESIDUE   63G     45
CONECT      O3P    2 P   HO3P
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C10    4 C11  N2   O10  H10
CONECT      C11    4 C10  C12 H111 H211
CONECT      C12    4 C11  N1  H112 H212
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C12  C2   C6
CONECT      N2     3 C10  C2   HN2
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O10    2 C10 H010
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H010    1 O10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    63G             45
HETNAM     63G (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran
HETNAM   2 63G osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-
HETNAM   3 63G 10(3H)-one
FORMUL      63G    C13 H18 N5 O8 P1

RESIDUE   63H     45
CONECT      O3P    2 P   HO3P
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      C10    4 C11  N2   O10  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N1   H12 H12A
CONECT      C2     3 N1   N2   N3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4     3 C5   N3   N9
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5     3 C4   C6   N7
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      C6     3 C5   N1   O6
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C12  C2   C6
CONECT      N2     3 C10  C2   HN2
CONECT      N3     2 C2   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C1'  C4   C8
CONECT      O10    2 C10 HO10
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C6
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    63H             45
HETNAM     63H (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuran
HETNAM   2 63H osyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-
HETNAM   3 63H 10(3H)-one
FORMUL      63H    C13 H18 N5 O8 P1

RESIDUE   641     43
CONECT      C1     4 C2   C6   H4   H1
CONECT      C2     4 C1   C3   H2   H5
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  CL2  C18
CONECT      CL2    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  CL1
CONECT      C16    3 C15  C17  H16
CONECT      CL1    1 C17
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    641             43
HETNAM     641 (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDI
HETNAM   2 641 NE-3-CARBOXAMIDE
FORMUL      641    C17 H20 Cl2 N2 O2

RESIDUE   642     59
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C3   C5   C7
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C4     3 C1   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      C5     3 C2   N1   O3
CONECT      N1     3 C5   C6   HN1
CONECT      O3     1 C5
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     4 C2   C6   H7   H7A
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O4     2 C11  C14
CONECT      C14    4 O4   C15  H14 H14A
CONECT      C15    3 C14  C17  C19
CONECT      N2     2 C16  C18
CONECT      C16    3 N2   C17  C24
CONECT      C17    3 C15  C16  H17
CONECT      C18    3 N2   C19  C23
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C16  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    642             59
HETNAM     642 (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]p
HETNAM   2 642 henyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
FORMUL      642    C29 H24 N2 O4

RESIDUE   643     63
CONECT      C4     3 C6   C1   H4
CONECT      C5     3 C6   C9   C11
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C3   N8
CONECT      C10    4 N8   H10 H10A H10B
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  C38
CONECT      C21    3 C22  C26  C27
CONECT      C22    3 C21  C23 CL32
CONECT      C26    3 C21  C25 CL37
CONECT      C28    3 C27  C29  C36
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C7   C2   H3
CONECT      N8     3 C7   C10  C9
CONECT      C9     3 C5   N8   H9
CONECT      C11    3 C5   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11 HO13
CONECT      C14    3 C15  C19  H14
CONECT      C16    3 C15  C17  C2
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  C36
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C26  N24  H25
CONECT      C27    3 C21  C28  N31
CONECT      C29    3 C28  O30  C33
CONECT      O30    2 C29  N31
CONECT      N31    2 C27  O30
CONECT     CL32    1 C22
CONECT      C33    4 C29  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    4 C28  O20  H36 H36A
CONECT     CL37    1 C26
CONECT      C38    4 C17  H38 H38A H38B
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HO13    1 O13
END   
HET    643             63
HETSYN     643 6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazo
HETSYN   2 643 l-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-ca
HETSYN   3 643 rboxylic acid
HETNAM     643 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)is
HETNAM   2 643 oxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole
HETNAM   3 643 -3-carboxylic acid
FORMUL      643    C29 H25 Cl2 N3 O4

RESIDUE   645     50
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   N2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   O2   C4
CONECT      O2     1 C3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   CL1  C6
CONECT      CL1    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C10    4 S1  H101 H102 H103
CONECT      C11    3 C2   N1   C16
CONECT      N1     2 C11  N2
CONECT      N2     3 C1   N1   C12
CONECT      C12    4 N2   C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      C16    3 C11  C17  C21
CONECT      C17    3 C16  CL2  C18
CONECT      CL2    1 C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  CL3  C20
CONECT      CL3    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    645             50
HETNAM     645 [1-TERT-BUTYL-3-(2,4-DICHLOROPHENYL)-5-HYDROXY-1H-PYRAZ
HETNAM   2 645 OL-4-YL][2-CHLORO-4-(METHYLSULFONYL)PHENYL]METHANONE
FORMUL      645    C21 H19 Cl3 N2 O4 S1

RESIDUE   646     56
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      CAC    4 NBE  HAC HACA HACB
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CLF    1 CAW
CONECT      CLG    1 CAX
CONECT      CAH    3 CAI  NAQ  HAH
CONECT      CAI    3 CAH  CAY  HAI
CONECT      CAJ    3 CAW  CAZ  HAJ
CONECT      CAK    3 CAX  CAZ  HAK
CONECT      CAL    3 CAY  CBA  HAL
CONECT      CAM    4 CAO  NAS  HAM HAMA
CONECT      CAN    4 CAP  NAS  HAN HANA
CONECT      CAO    4 CAM  NBD  HAO HAOA
CONECT      CAP    4 CAN  NBD  HAP HAPA
CONECT      NAQ    2 CAH  CBA
CONECT      NAR    2 CAU  NBE
CONECT      NAS    3 CAM  CAN HNAS
CONECT      NAT    3 CBB  SBF HNAT
CONECT      CAU    3 CAA  NAR  CBB
CONECT      CAV    3 CAB  CBB  NBE
CONECT      CAW    3 CLF  CAJ  CBC
CONECT      CAX    3 CLG  CAK  CBC
CONECT      CAY    3 CAI  CAL  CAZ
CONECT      CAZ    3 CAJ  CAK  CAY
CONECT      CBA    3 CAL  NAQ  NBD
CONECT      CBB    3 NAT  CAU  CAV
CONECT      CBC    3 CAW  CAX  SBF
CONECT      NBD    3 CAO  CAP  CBA
CONECT      NBE    3 CAC  NAR  CAV
CONECT      SBF    4 OAD  OAE  NAT  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    646             56
HETNAM     646 2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-
HETNAM   2 646 trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
FORMUL      646    C21 H24 Cl2 N6 O2 S1

RESIDUE   647     45
CONECT      C1     3 C3   C6   H1
CONECT      C3     3 C1   N5   H2
CONECT      N5     2 C3   C14
CONECT      C6     3 C1   C13  H3
CONECT      N8     3 C10  C14  H4
CONECT      C10    3 N8   C12  H5
CONECT      C12    3 C10  C13  C15
CONECT      C13    3 C6   C12  C14
CONECT      C14    3 N5   N8   C13
CONECT      C15    4 C12  C18  H6   H7
CONECT      C18    3 C15  C19  C25
CONECT      C19    3 C18  N21  H8
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  N27
CONECT      C23    3 C22  C25  H9
CONECT      C25    3 C18  C23  H10
CONECT      N27    3 C22  C29  H11
CONECT      C29    4 N27  C32  H12  H13
CONECT      C32    3 C29  C33  C40
CONECT      C33    3 C32  C35  H14
CONECT      C35    3 C33  C37  H15
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C40  H16
CONECT      C40    3 C32  C38  H17
CONECT      C42    4 C37  F43  F44  F45
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F45    1 C42
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 N8
CONECT      H5     1 C10
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C19
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 N27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C33
CONECT      H15    1 C35
CONECT      H16    1 C38
CONECT      H17    1 C40
END   
HET    647             45
HETNAM     647 5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoro
HETNAM   2 647 methyl)benzyl]pyridin-2-amine
FORMUL      647    C21 H17 F3 N4

RESIDUE   64M     49
CONECT      C1     3 C2   C5   O14
CONECT      C2     3 C1   N4   H1
CONECT      N4     2 C2   C13
CONECT      C5     3 C1   C12  H2
CONECT      N7     3 C9   C13  H3
CONECT      C9     3 N7   C11  H4
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C5   C11  C13
CONECT      C13    3 N4   N7   C12
CONECT      O14    2 C1   C27
CONECT      C15    4 C11  C18  H5   H6
CONECT      C18    3 C15  C19  C25
CONECT      C19    3 C18  N21  H7
CONECT      N21    2 C19  C22
CONECT      C22    3 N21  C23  N31
CONECT      C23    3 C22  C25  H8
CONECT      C25    3 C18  C23  H9
CONECT      C27    4 O14  H10  H11  H12
CONECT      N31    3 C22  C33  H13
CONECT      C33    4 N31  C36  H14  H15
CONECT      C36    3 C33  C37  C44
CONECT      C37    3 C36  C39  H16
CONECT      C39    3 C37  C41  H17
CONECT      C41    3 C39  C42  C46
CONECT      C42    3 C41  C44  H18
CONECT      C44    3 C36  C42  H19
CONECT      C46    4 C41  F47  F48  F49
CONECT      F47    1 C46
CONECT      F48    1 C46
CONECT      F49    1 C46
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N7
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C19
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C27
CONECT      H11    1 C27
CONECT      H12    1 C27
CONECT      H13    1 N31
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C37
CONECT      H17    1 C39
CONECT      H18    1 C42
CONECT      H19    1 C44
END   
HET    64M             49
HETNAM     64M 5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[
HETNAM   2 64M 4-(trifluoromethyl)benzyl]pyridin-2-amine
FORMUL      64M    C22 H19 F3 N4 O1

RESIDUE   64P     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    1 P
CONECT      OP1    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  C6   N5
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     4 N1   C5   H6   H6A
CONECT      N5     3 C5   HN5 HN5A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      OP3    2 P    H3P
xxCONECT      H1P    1 OP1
xxCONECT      H3P    1 OP3
END   
HET    64P             40
HETNAM     64P 5-aminothymidine 5'-(dihydrogen phosphate)
FORMUL      64P    C10 H18 N3 O8 P1

RESIDUE   64T     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  O5   C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C6     4 N1   C5   H61  H62
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP3    1 OP3
END   
HET    64T             39
HETNAM     64T 5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      64T    C10 H17 N2 O9 P1

RESIDUE   64U     57
CONECT      C11    4 C12  C18  C1   H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C16  H13 H13A
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C11  C17  H18 H18A
CONECT      N      3 C15  HN   HNA
CONECT      C15    4 N    C1   C14  H15
CONECT      C1     4 C11  C15  H1   H1A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C5   C4
CONECT      C5     4 N1   C7   C2   H5
CONECT      C7     3 C5   O22  N23
CONECT      O22    1 C7
CONECT      C2     4 C5   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    64U             57
HETSYN     64U (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlo
HETSYN   2 64U rophenyl)methyl)pyrrolidine-2-carboxamide
HETNAM     64U 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
FORMUL      64U    C21 H30 Cl1 N3 O2

RESIDUE   651     42
CONECT      OAA    2 CAU HOAA
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAE    3 CAC  CAP  HAE
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    4 CAM  CAS  HAK HAKA
CONECT      CAL    4 CAN  CAS  HAL HALA
CONECT      CAM    4 CAK  NAT  HAM HAMA
CONECT      CAN    4 CAL  NAT  HAN HANA
CONECT      CAO    4 NAT  CAU  HAO HAOA
CONECT      CAP    3 CAE  CAF  CAQ
CONECT      CAQ    3 CAG  CAH  CAP
CONECT      CAR    3 CAI  CAJ  CAU
CONECT      CAS    4 CAK  CAL  CAU  HAS
CONECT      NAT    3 CAM  CAN  CAO
CONECT      CAU    4 OAA  CAO  CAR  CAS
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAS    1 CAS
END   
HET    651             42
HETNAM     651 (3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol
FORMUL      651    C19 H21 N1 O1

RESIDUE   653     50
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31A H31B
CONECT      CW'    4 CV'  NX' H32A H32B
CONECT      NX'    4 CW' H33A H33B H33C
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31A    1 CV'
CONECT     H31B    1 CV'
CONECT     H32A    1 CW'
CONECT     H32B    1 CW'
CONECT     H33A    1 NX'
CONECT     H33B    1 NX'
CONECT     H33C    1 NX'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    653             50
HETSYN     653 CRA_23653
HETNAM     653 5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMID
HETNAM   2 653 AZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
FORMUL      653    C22 H22 N5 O1 1+

RESIDUE   654     32
CONECT      S1T    2 C2T  C5T
CONECT      C2T    3 S1T  C3T  C1I
CONECT      C3T    3 C2T  C4T H3TC
CONECT      C4T    3 C3T  C5T H4TC
CONECT      C5T    3 S1T  C4T H5TC
CONECT      C1I    3 C2T  N2I  C3I
CONECT      N2I    2 C1I  C5I
CONECT      C3I    3 C1I  N4I H3IC
CONECT      N4I    3 C3I  C5I  C1
CONECT      C5I    3 N2I  N4I H5IC
CONECT      C1     4 N4I  C2  HC11 HC12
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C7   HC4
CONECT      C5     3 C2   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT     H3TC    1 C3T
CONECT     H4TC    1 C4T
CONECT     H5TC    1 C5T
CONECT     H3IC    1 C3I
CONECT     H5IC    1 C5I
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
END   
HET    654             32
HETNAM     654 4-(2-THIENYL)-1-(4-METHYLBENZYL)-1H-IMIDAZOLE
FORMUL      654    C15 H14 N2 S1

RESIDUE   655     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    655             45
HETSYN     655 CRA_10655
HETNAM     655 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYC
HETNAM   2 655 LOPENTYLOXY)BENZENOLATE
FORMUL      655    C19 H20 N4 O2

RESIDUE   656     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    656             44
HETSYN     656 CRA_10656
HETNAM     656 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOB
HETNAM   2 656 UTOXYBENZENOLATE
FORMUL      656    C18 H20 N4 O2

RESIDUE   659     63
CONECT      C1     4 C2   O5   C8   H1
CONECT      C2     4 C1   C3   F6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   N29  H4
CONECT      O5     2 C1   C4
CONECT      F6     1 C2
CONECT      O7     2 C3   HO7
CONECT      C8     3 C1   C28  H8
CONECT      C9     3 C10  C14  O22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C24
CONECT      C14    3 C9   C13  O21
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C14 HO21
CONECT      O22    2 C9  HO22
CONECT      F23    1 C18
CONECT      C24    3 C13  N25  O26
CONECT      N25    3 C24  C27 HN25
CONECT      O26    1 C24
CONECT      C27    4 N25  C28  H27 H27A
CONECT      C28    3 C8   C27  H28
CONECT      N29    3 C4   C31  C33
CONECT      N30    2 C31  C32
CONECT      C31    3 N29  N30  H31
CONECT      C32    3 N30  C33  C37
CONECT      C33    3 N29  C32  N34
CONECT      N34    2 C33  C35
CONECT      C35    3 N34  N36  H35
CONECT      N36    2 C35  C37
CONECT      C37    3 C32  N36  N38
CONECT      N38    3 C37  C39 HN38
CONECT      C39    4 N38  H39 H39A H39B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    659             63
HETNAM     659 N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methyl
HETNAM   2 659 amino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluoroph
HETNAM   3 659 enyl)-2,3-dihydroxy-benzamide
FORMUL      659    C26 H24 F2 N6 O5

RESIDUE   65B     43
CONECT      C1     3 O17  C2   C6
CONECT      O17    2 C1   C13
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C6'
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C13    3 O17  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N5   N16
CONECT      N5     3 C11  C21  HN5
CONECT      N16    2 C11  C15
CONECT      C15    3 N16  N18  C14
CONECT      N18    3 C15 H181 H182
CONECT      C14    3 C13  C15  BR
CONECT      C21    3 N5   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    2 C24  N27
CONECT      N27    1 C27
CONECT      C4'    2 C4   N4'
CONECT      N4'    1 C4'
CONECT      BR     1 C14
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HN5    1 N5
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    65B             43
HETSYN     65B Etravine; Etravirine
HETNAM     65B 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4
HETNAM   2 65B -YL}OXY)-3,5-DIMETHYLBENZONITRILE
FORMUL      65B    C20 H15 Br1 N6 O1

RESIDUE   662     72
CONECT      N1     3 C2   C4   C9
CONECT      C2     4 N1   C3   O10  H2
CONECT      C3     4 C2   C8   O11  H3
CONECT      C4     3 N1   C5   N19
CONECT      C5     3 C4   N6   C18
CONECT      N6     2 C5   C9
CONECT      C7     3 C13  C16  C17
CONECT      C8     4 C3   C14  C15  H8
CONECT      C9     3 N1   N6   H9
CONECT      O10    2 C2   C15
CONECT      O11    2 C3  HO11
CONECT      C12    3 C13  O20  C23
CONECT      C13    3 C7   C12  O33
CONECT      C14    4 C8   H14 H14A H14B
CONECT      C15    4 C8   O10  C26  H15
CONECT      C16    3 C7   C21  H16
CONECT      C17    3 C7   O27  N28
CONECT      C18    3 C5   N22  N32
CONECT      N19    2 C4   C24
CONECT      O20    2 C12 HO20
CONECT      C21    3 C16  C23  C25
CONECT      N22    2 C18  C24
CONECT      C23    3 C12  C21  H23
CONECT      C24    3 N19  N22  H24
CONECT      C25    3 C21  C30  C31
CONECT      C26    3 C15  C29  H26
CONECT      O27    1 C17
CONECT      N28    3 C17  C38 HN28
CONECT      C29    3 C26  C38  H29
CONECT      C30    3 C25  C36  H30
CONECT      C31    3 C25  C35  H31
CONECT      N32    3 C18  C39 HN32
CONECT      O33    2 C13 HO33
CONECT      C34    3 C35  C36  F37
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C30  C34  H36
CONECT      F37    1 C34
CONECT      C38    4 N28  C29  H38 H38A
CONECT      C39    4 N32  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT     HO33    1 O33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    662             72
HETNAM     662 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R
HETNAM   2 662 )-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxola
HETNAM   3 662 n-2-yl]prop-2-enyl]benzamide
FORMUL      662    C29 H31 F1 N6 O5

RESIDUE   663     53
CONECT      C34    4 N33 H341 H342 H343
CONECT      N33    3 C34  C32  C29
CONECT      C32    3 N33  C31  H32
CONECT      C31    3 C32  N30  H31
CONECT      N30    2 C31  C29
CONECT      C29    3 N33  N30  C28
CONECT      C28    4 C29  C25 H281 H282
CONECT      C25    3 C28  C26  C24
CONECT      C26    3 C25  CL3  C22
CONECT      CL3    1 C26
CONECT      C24    3 C25  S23  H24
CONECT      S23    2 C24  C22
CONECT      C22    3 C26  S23  C20
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C12 HN19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  O17  C14
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  O10  N7
CONECT      O10    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     3 N7   C6   N2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C1   C3
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 C24
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    663             53
HETNAM     663 3-CHLORO-N-(4-CHLORO-2-{[(5-CHLOROPYRIDIN-2-YL)AMINO]CA
HETNAM   2 663 RBONYL}-6-METHOXYPHENYL)-4-[(1-METHYL-1H-IMIDAZOL-2-YL)
HETNAM   3 663 METHYL]THIOPHENE-2-CARBOXAMIDE
FORMUL      663    C23 H18 Cl3 N5 O3 S1

RESIDUE   664     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      C6     3 N1   C5   H6
CONECT      N3     2 C2   C4
CONECT      N7     3 C2   C8   H7
CONECT      C4     3 N3   C5   C26
CONECT      C5     3 C6   C4   H5
CONECT      C26    3 C4   N27  C28
CONECT      C8     3 N7   C9   C13
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C8   C10  O14
CONECT      C11    3 C10  C12  HA
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C11  C13  N15
CONECT      O14    2 C9   C22
CONECT      N15    3 C12  C16  C20
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  C21
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 N15  C19 H201 H202
CONECT      C21    4 N18 H211 H212 H213
CONECT      C22    4 O14  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      N27    3 C26  C30  C36
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 N27  C29  C31
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    3 C29  N33  O35
CONECT      O35    1 C34
CONECT      C36    4 N27 H361 H362 H363
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      HA     1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H28    1 C28
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
END   
HET    664             62
HETNAM     664 1-METHYL-2-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO
HETNAM   2 664 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO
HETNAM   3 664 -4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      664    C24 H26 F3 N7 O2

RESIDUE   665     43
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C22 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      BR1    1 C18
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 BR1  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N13  C17  C21
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    665             43
HETNAM     665 (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-
HETNAM   2 665 CARBOXAMIDE
FORMUL      665    C17 H21 Br1 N2 O2

RESIDUE   666     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I54
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C15  C19
CONECT      C15    3 C12  C16  N26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C12  C18  O45
CONECT      N26    3 C15  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C37
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C37    3 C30  N38  C42
CONECT      N38    2 C37  N39
CONECT      N39    3 N38  C40  H39
CONECT      C40    3 N39  C41  O46
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C37  C41  C47  H42
CONECT      O45    1 C19
CONECT      O46    1 C40
CONECT      C47    4 C42 H471 H472 H473
CONECT      I54    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H26    1 N26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H39    1 N39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    666             54
HETSYN     666 (5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AM
HETSYN   2 666 INO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
HETNAM     666 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}P
HETNAM   2 666 HENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
FORMUL      666    C24 H24 I1 N3 O2

RESIDUE   667     36
CONECT      S1     4 O1   O2   O3   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   C1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   O5   O4
CONECT      C10    4 C7   C14 H101 H102
CONECT      C11    4 C8   C12 H111 H112
CONECT      O5     1 C9
CONECT      O4     2 C5   C9
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13 H141 H142
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    667             36
HETNAM     667 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRA
HETNAM   2 667 N-3-O-SULFAMATE
FORMUL      667    C14 H15 N1 O5 S1

RESIDUE   669     51
CONECT      O01    2 C02  H01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  C27
CONECT      C10    3 N09  C11  C28
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  C25
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  CL9  C20
CONECT      CL9    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  CL4
CONECT      CL4    1 C23
CONECT      C25    3 C14  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N09  C12  C26
CONECT      C28    3 C10  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT      H01    1 O01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 O29
END   
HET    669             51
HETNAM     669 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE
HETNAM   2 669 -2-CARBOXYLIC ACID
FORMUL      669    C22 H21 Cl2 N1 O5

RESIDUE   66G     24
CONECT      C      3 N1   CA   O21
CONECT      N      3 CA   C78  HN
CONECT      C1     3 S10  CA1  OXT
CONECT      N1     2 C    CA1
CONECT      CA     4 C    N    C80  HA
CONECT      S10    2 C1  HS10
CONECT      O21    2 C    C83
CONECT      O26    1 C83
CONECT      C78    4 N    C79  H78 H78A
CONECT      C79    4 C78  C80  H79 H79A
CONECT      C80    4 CA   C79  H80 H80A
CONECT      C83    3 O21  O26  CA1
CONECT      CA1    3 C1   N1   C83
CONECT      OXT    2 C1   HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HS10    1 S10
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT      HXT    1 OXT
END   
HET    66G             24
HETNAM     66G (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-[(2S)-pyrrolidi
HETNAM   2 66G n-2-yl]-1,3-oxazol-5(4H)-one
FORMUL      66G    C8 H10 N2 O3 S1

RESIDUE   670     34
CONECT      NAA    2 NAB  CAF
CONECT      NAB    2 NAA  NAG
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      OAE    1 SAJ
CONECT      CAF    3 NAA  CAL  CAP
CONECT      NAG    3 NAB  CAH  CAL
CONECT      CAH    3 CAC  NAG  CAM
CONECT      CAI    3 CAD  SAJ  CAN
CONECT      SAJ    4 OAE  CAI  NAK  OAO
CONECT      NAK    3 SAJ HNAK HNAA
CONECT      CAL    3 CAF  NAG  HAL
CONECT      CAM    3 CAH  CAN  HAM
CONECT      CAN    3 CAI  CAM  HAN
CONECT      OAO    1 SAJ
CONECT      CAP    4 FE   CAF  CAQ  CAT
CONECT      CAQ    3 FE   CAP  CAR
CONECT      CAR    3 FE   CAQ  CAS
CONECT      CAS    3 FE   CAR  CAT
CONECT      CAT    3 FE   CAP  CAS
CONECT      CAU    4 FE   CAV  CAY  HAU
CONECT      CAV    3 FE   CAU  CAW
CONECT      CAW    3 FE   CAV  CAX
CONECT      CAX    3 FE   CAW  CAY
CONECT      CAY    3 FE   CAU  CAX
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAK    1 NAK
CONECT     HNAA    1 NAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
END   
HET    670             34
HETNAM     670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid
HETNAM   2 670 e
FORMUL      670    C18 H8 Fe1 N4 O2 S1

RESIDUE   672    103
CONECT      C2     4 C4   C3   C1   H2
CONECT      C4     4 C2  H41A  H42  H43
CONECT      C3     3 C2   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C8   S16  C6
CONECT      S16    4 C7   N19  O18  O17
CONECT      N19    3 S16  C20 HN19
CONECT      C20    4 N19  C23  C21  H20
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C30  C27
CONECT      C30    3 C28  N32  N31
CONECT      N32    3 C30 H321 H322
CONECT      N31    2 C30 HN31
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C21    3 C20  N33  O22
CONECT      N33    3 C21  C38  C34
CONECT      C38    4 N33  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37  C39  C35
CONECT      C39    3 N36  C41  O40
CONECT      C41    4 C39  C46  C42  H41
CONECT      C46    4 C41  C45 H461 H462
CONECT      C45    4 C46  N44 H451 H452
CONECT      N44    3 C45  C47  C43
CONECT      C47    3 N44  N49  N48
CONECT      N49    3 C47 H491 H492
CONECT      N48    2 C47 HN48
CONECT      C43    4 N44  C42 H431 H432
CONECT      C42    4 C41  C43 H421 H422
CONECT      O40    1 C39
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 N33  C35 H341 H342
CONECT      O22    1 C21
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C6     3 C7   C10  C5
CONECT      C10    4 C6   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C5     3 C3   C6   H5
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H491    1 N49
CONECT     H492    1 N49
CONECT     HN48    1 N48
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    672            103
HETNAM     672 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP
HETNAM   2 672 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP
HETNAM   3 672 ERIDINE-1-CARBOXIMIDAMIDE
FORMUL      672    C36 H54 N8 O4 S1

RESIDUE   673     50
CONECT      CAA    3 CAD  HAA HAAA
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      CAD    3 CAA  CAM  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAV  HAK
CONECT      CAL    3 CAT  CAU  HAL
CONECT      CAM    4 CAD  CAU  HAM HAMA
CONECT      CAN    4 CAO  CAP  HAN HANA
CONECT      CAO    4 CAN  NAQ  HAO HAOA
CONECT      CAP    4 CAN  OAR  HAP HAPA
CONECT      NAQ    3 CAO  CAW HNAQ
CONECT      OAR    2 CAP  CAV
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAJ  CAL  CAS
CONECT      CAU    3 CAL  CAM  CAV
CONECT      CAV    3 CAK  OAR  CAU
CONECT      CAW    4 CAB  CAC  NAQ  HAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT      HAW    1 CAW
END   
HET    673             50
HETNAM     673 N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy
HETNAM   2 673 ]propan-1-amine
FORMUL      673    C21 H27 N1 O1

RESIDUE   675     37
CONECT      N18    2 C17  H18
CONECT      C17    3 N18  N19  C12
CONECT      N19    3 C17 H191 H192
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C2   H10
CONECT      C2     3 C10  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   C23
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C13
CONECT      C13    3 C12  C3   H13
CONECT      C23    3 C6   O36  N24
CONECT      O36    1 C23
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H24    1 N24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    675             37
HETSYN     675 6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
HETNAM     675 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE
FORMUL      675    C18 H15 N3 O1

RESIDUE   676     52
CONECT      O21    1 C19
CONECT      C19    3 O21  N20  C11
CONECT      N20    3 C19  C22  H20
CONECT      C22    4 N20  C24  C23  H22
CONECT      C24    3 C22  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C23    4 C22  N30 H231 H232
CONECT      N30    3 C23 H301 H302
CONECT      C11    4 C19  C6  H111 H112
CONECT      C6     4 C11  N5   C7   H6
CONECT      N5     3 C6   C1   C4
CONECT      C1     3 N5   C3   H1
CONECT      C7     4 C6   N8  H71C H72C
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  C4
CONECT      O10    1 C9
CONECT      C4     3 N5   C9   C2
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C1   C2   C12
CONECT      C12    3 C3   C14  C13
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  F18  N17
CONECT      F18    1 C16
CONECT      N17    2 C16  C15
CONECT      C15    3 N17  C13  H15
CONECT      C13    3 C12  C15  H13
CONECT      H20    1 N20
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 C1
CONECT      H8     1 N8
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    676             52
HETNAM     676 N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PY
HETNAM   2 676 RIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-
HETNAM   3 676 4-YL]ACETAMIDE
FORMUL      676    C22 H22 F1 N5 O2

RESIDUE   677     43
CONECT      F27    1 C6
CONECT      C6     3 F27  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   F22  C3
CONECT      F22    1 C2
CONECT      C5     3 C6   F21  C4
CONECT      F21    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C9
CONECT      C9     4 C3   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C14    4 C9   N23  C13  H14
CONECT      N23    3 C14 HN23 HN2A
CONECT      C13    4 C14  N12  H13 H13A
CONECT      N12    3 C13  C11  C29
CONECT      C11    3 C10  N12  N18
CONECT      N18    2 C11  C19
CONECT      C29    3 N12  C23  C19
CONECT      C23    3 C29  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C19    3 N18  C29  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C22  C20  S24
CONECT      S24    4 C21  O26  O25  C27
CONECT      O26    1 S24
CONECT      O25    1 S24
CONECT      C27    4 S24  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    677             43
HETNAM     677 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,
HETNAM   2 677 2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
FORMUL      677    C18 H16 F3 N3 O2 S1

RESIDUE   678     37
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H31B H31A
CONECT      CW'    3 CV'  OX'  OY'
CONECT      OX'    1 CW'
CONECT      OY'    1 CW'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31B    1 CV'
CONECT     H31A    1 CV'
CONECT     HC4'    1 C4'
END   
HET    678             37
HETSYN     678 CRA_9678
HETNAM     678 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OX
HETNAM   2 678 IDOPHENYL)ACETATE
FORMUL      678    C17 H13 Br1 N3 O3 1-

RESIDUE   679     35
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C8
CONECT      CL7    1 C4
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C8   C10  N15
CONECT      C10    3 C9   O13  N14
CONECT      C11    3 C8   O12  N14
CONECT      O12    1 C11
CONECT      O13    1 C10
CONECT      N14    3 C10  C11  H14
CONECT      N15    3 C9   C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL2
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C16  C20  H21
CONECT      CL2    1 C19
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H25    1 O25
END   
HET    679             35
HETSYN     679 I-5
HETNAM     679 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1
HETNAM   2 679 H-PYRROL-3-YLAMINO]-BENZOIC ACID
FORMUL      679    C17 H10 Cl2 N2 O4

RESIDUE   680     20
CONECT      O3     1 N3
CONECT      N3     3 O3   O2   C2
CONECT      O2     1 N3
CONECT      C2     3 N3   C1   C3
CONECT      C1     3 C2   N2   N1
CONECT      N2     3 C1   C5   HN2
CONECT      C5     4 N2   H51  H52  H53
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N5   N4
CONECT      N5     3 C4  HN51 HN52
CONECT      N4     3 C4   C3   HN4
CONECT      C3     3 C2   N4   O1
CONECT      O1     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN4    1 N4
END   
HET    680             20
HETNAM     680 6-METHYLAMINO-5-NITROISOCYTOSINE
FORMUL      680    C5 H7 N5 O3

RESIDUE   681     63
CONECT      C1     4 O1   C2   CVA  H11
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N1   O2
CONECT      N1     2 C2   N2
CONECT      O2     2 C2   C3
CONECT      N2     2 N1   C3
CONECT      C3     3 O2   N2   C4
CONECT      C4     4 C3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      CVA    4 C1   CVB  NV  HVA1
CONECT      CVB    4 CVA  CV1  CV2 HVB1
CONECT      CV1    4 CVB HV11 HV12 HV13
CONECT      CV2    4 CVB HV21 HV22 HV23
CONECT      NV     3 CVA  COG HNV1
CONECT      COG    3 NV   OCG  CAG
CONECT      OCG    1 COG
CONECT      CAG    4 COG  N2X HAG1 HAG2
CONECT      N2X    3 CAG  C1X  C4X
CONECT      C1X    3 N2X  N1X  C5X
CONECT      N1X    2 C1X  C2X
CONECT      C2X    3 N1X  C3X H2X1
CONECT      C3X    3 C2X  C4X  N3X
CONECT      C4X    3 N2X  C3X  O1X
CONECT      O1X    1 C4X
CONECT      N3X    3 C3X H3X1 H3X2
CONECT      C5X    3 C1X  C6X  C0X
CONECT      C6X    3 C5X  C7X H6X1
CONECT      C7X    3 C6X  C8X H7X1
CONECT      C8X    3 C7X  C9X H8X1
CONECT      C9X    3 C8X  C0X H9X1
CONECT      C0X    3 C5X  C9X H0X1
CONECT      H11    1 C1
CONECT      HO1    1 O1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HVA1    1 CVA
CONECT     HVB1    1 CVB
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT     HNV1    1 NV
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     H2X1    1 C2X
CONECT     H3X1    1 N3X
CONECT     H3X2    1 N3X
CONECT     H6X1    1 C6X
CONECT     H7X1    1 C7X
CONECT     H8X1    1 C8X
CONECT     H9X1    1 C9X
CONECT     H0X1    1 C0X
END   
HET    681             63
HETSYN     681 ONO-6818
HETNAM     681 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TE
HETNAM   2 681 RT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROX
HETNAM   3 681 YETHYL]ACETAMIDE
FORMUL      681    C23 H30 N6 O4

RESIDUE   682     53
CONECT      CX     4 CY   CZ   O5   HX
CONECT      CY     4 CX   N4   C6   HY
CONECT      CZ     3 CX   N13  S16
CONECT      OX     1 C19
CONECT      N4     3 CY   C19  HN4
CONECT      O5     2 CX   HO5
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      N13    2 CZ   C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C23  H17
CONECT      C18    4 N17  C19  C20  H18
CONECT      C19    3 OX   N4   C18
CONECT      C20    4 C18  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    3 N17  N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HN4    1 N4
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    682             53
HETNAM     682 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO
HETNAM   2 682 }-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
FORMUL      682    C15 H27 N7 O3 S1

RESIDUE   683     33
CONECT      OX1    1 CY1
CONECT      CY1    3 OX1  OX2  CY2
CONECT      OX2    2 CY1  H1
CONECT      CY2    3 CY1  CY3  CY0
CONECT      CY3    3 CY2  CY4  H2
CONECT      CY4    3 CY3  C4   CY5
CONECT      C4     4 CY4  H3   H4   H5
CONECT      CY5    3 CY4  CY6  H6
CONECT      CY6    3 CY5  CY0  H7
CONECT      CY0    3 CY2  CY6  N1
CONECT      N1     3 CY0  CX2  H8
CONECT      CX2    3 N1   CX3  CX1
CONECT      CX3    3 CX2  CX4  H9
CONECT      CX4    3 CX3  CX5  H10
CONECT      CX5    3 CX4  CX6  H11
CONECT      CX6    3 CX5  CX1  H12
CONECT      CX1    3 CX2  CX6  CX0
CONECT      CX0    3 CX1  OY1  OY2
CONECT      OY1    1 CX0
CONECT      OY2    2 CX0  H13
CONECT      H1     1 OX2
CONECT      H2     1 CY3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 CY5
CONECT      H7     1 CY6
CONECT      H8     1 N1
CONECT      H9     1 CX3
CONECT      H10    1 CX4
CONECT      H11    1 CX5
CONECT      H12    1 CX6
CONECT      H13    1 OY2
END   
HET    683             33
HETNAM     683 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid
FORMUL      683    C15 H13 N1 O4

RESIDUE   684     58
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN4 HN4A
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   CBF  CBG
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      OAC    1 CAX
CONECT      OAD    2 CAX HOAD
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CBA  HAG
CONECT      CAH    3 CAE  CBC  HAH
CONECT      CAI    3 CAF  CBF  HAI
CONECT      CAJ    3 CAG  CBG  HAJ
CONECT      CAK    3 CAL  CBC  HAK
CONECT      CAL    3 CAK  CBD  HAL
CONECT      CAN    3 CBA  CBD  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  OAW  HAP HAPA
CONECT      CAQ    4 CAO  CAX  HAQ HAQA
CONECT      OAW    2 CAP  CBA
CONECT      CAX    3 OAC  OAD  CAQ
CONECT      CBA    3 CAG  CAN  OAW
CONECT      CBC    3 CAH  CAK  CBF
CONECT      CBD    3 CAL  CAN  CBG
CONECT      CBF    3 N10  CAI  CBC
CONECT      CBG    3 N10  CAJ  CBD
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    684             58
HETSYN     684 PT684
HETNAM     684 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f
HETNAM   2 684 ]azepin-2-yl}oxy)butanoic acid
FORMUL      684    C25 H23 N7 O3

RESIDUE   685     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C4   N6   H2
CONECT      C4     4 C2   O5   H4   H4A
CONECT      O5     2 C4   HO5
CONECT      N6     3 C2   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  C15
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C11  C16  N29
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N29
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  C22  C28
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    3 C21  C26  H28
CONECT      N29    2 C15  C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO5    1 O5
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
END   
HET    685             51
HETSYN     685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)
HETSYN   2 685 -1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxam
HETSYN   3 685 ide
HETNAM     685 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)
HETNAM   2 685 -2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carbo
HETNAM   3 685 xamide
FORMUL      685    C20 H23 N5 O2 S1

RESIDUE   687     77
CONECT      O76    1 C75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   C75
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     1 P7
CONECT      O9     2 P7   H9
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C53  C57
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C53    3 C28  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  C62
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C28  C56  H57
CONECT      C62    3 C55  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C75    3 O76  C4   H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 O9
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H75    1 C75
END   
HET    687             77
HETSYN     687 RU84687
HETNAM     687 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 687 YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE
FORMUL      687    C31 H34 N3 O8 P1

RESIDUE   688     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   O1
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O2
CONECT      O1     2 C4   C21
CONECT      O2     2 C6   C11
CONECT      C7     3 C2   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      C11    3 O2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      O11    2 C16 HO11
CONECT      C21    3 O1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C29 HN21
CONECT      N22    2 C27  C28
CONECT      C28    3 N22  C29  H28
CONECT      C29    3 N21  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HO11    1 O11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    688             49
HETSYN     688 ZK-806688
HETNAM     688 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHY
HETNAM   2 688 DRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
FORMUL      688    C22 H17 N5 O5

RESIDUE   689     45
CONECT      CAN    4 CAK HAN1 HAN2 HAN3
CONECT      CAK    4 CAN  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  CAO  CAI  HAJ
CONECT      CAO    3 CAJ  CAR  CAQ
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      CAQ    3 CAO  CAP  HAQ
CONECT      CAP    4 CAQ  CAS  CAL  HAP
CONECT      CAS    4 CAP HAS1 HAS2 HAS3
CONECT      CAL    4 CAK  CAP  CAT  CAM
CONECT      CAT    4 CAL  OAU HAT1 HAT2
CONECT      OAU    2 CAT  HAU
CONECT      CAM    4 CAL  OAH HAM1 HAM2
CONECT      OAH    2 CAM  CAI
CONECT      CAI    4 CAJ  OAH  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  OAG  CAF
CONECT      OAG    2 CAA  HAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  HAE
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAU    1 OAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAI    1 CAI
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    689             45
HETNAM     689 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABI
HETNAM   2 689 CYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
FORMUL      689    C18 H24 O3

RESIDUE   68H     38
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C12 H21C H22C
CONECT      C12    3 C2   C11  C13
CONECT      C11    3 C12  O1   C10
CONECT      O1     2 C11  H1
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C1
CONECT      C1     4 C8   O3   C3   HA
CONECT      O3     2 C1   H3
CONECT      C3     4 C1   N1  H31C H32C
CONECT      N1     3 C3   C4   HB
CONECT      C4     4 N1   C7   C6   C5
CONECT      C7     4 C4  H71C H72C H73C
CONECT      C6     4 C4  H61C H62C H63C
CONECT      C5     4 C4  H51C H52C H53C
CONECT      H2     1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H13    1 C13
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HA     1 C1
CONECT      H3     1 O3
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HB     1 N1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
END   
HET    68H             38
HETNAM     68H SALBUTAMOL
FORMUL      68H    C13 H21 N1 O3

RESIDUE   690     68
CONECT      O27    1 S24
CONECT      S24    4 O27  O26  C25  N11
CONECT      O26    1 S24
CONECT      C25    4 S24  H1   H2   H3
CONECT      N11    3 S24  C10  C12
CONECT      C10    3 N11  C9   C28
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   O7   C30
CONECT      O7     2 C8   C6
CONECT      C28    3 C10  C31  C29
CONECT      C31    4 C28  C32  C33  H5
CONECT      C32    4 C31  C33  H6   H7
CONECT      C33    4 C31  C32  H8   H9
CONECT      C29    3 C28  C30  H10
CONECT      C30    3 C8   C29  C5
CONECT      C5     3 C30  C3   C6
CONECT      C3     3 C5   N2   O4
CONECT      N2     3 C3   C1   H11
CONECT      C1     4 N2   H12  H13  H14
CONECT      O4     1 C3
CONECT      C6     3 O7   C5   C34
CONECT      C34    3 C6   C35  C40
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  C37  H16
CONECT      C40    3 C34  C39  H17
CONECT      C39    3 C40  C37  H18
CONECT      C37    3 C36  C39  F38
CONECT      F38    1 C37
CONECT      C12    4 N11  C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  O15  C23  H23
CONECT      O15    2 C14  B16
CONECT      B16    3 O15  O17  C18
CONECT      O17    2 B16  H24
CONECT      C18    3 B16  C19  C23
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      C21    3 C20  C22  H27
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C14  C18  C22
CONECT      H1     1 C25
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C9
CONECT      H5     1 C31
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C29
CONECT      H11    1 N2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 C40
CONECT      H18    1 C39
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 O17
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
END   
HET    690             68
HETNAM     690 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-
HETNAM   2 690 1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl
HETNAM   3 690 )amino]-N-methyl-1-benzofuran-3-carboxamide
FORMUL      690    C29 H28 B1 F1 N2 O6 S1

RESIDUE   692     27
CONECT      C14    4 N13  H14 H14A H121
CONECT      N13    3 C14  C12  H13
CONECT      C12    4 N13  C2   H12 H12A
CONECT      C2     3 C12  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   C11  S8
CONECT      C11    3 C7   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  S8   H9
CONECT      S8     2 C7   C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C14
CONECT      H13    1 N13
END   
HET    692             27
HETNAM     692 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
FORMUL      692    C12 H13 N1 S1

RESIDUE   693     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  F2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      F2B    1 C2B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    693             51
HETSYN     693 CRA_17693
HETNAM     693 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-
HETNAM   2 693 FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
FORMUL      693    C24 H17 F1 N4 O5 2-

RESIDUE   694     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   O2
CONECT      O1     2 C11  HO1
CONECT      O2     1 C11
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13 H121 H122
CONECT      C13    3 C12  O4   O5
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      BR1    1 C8
CONECT      O6     2 C3   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    694             30
HETNAM     694 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE
HETNAM   2 694 -2-CARBOXYLIC ACID
FORMUL      694    C13 H9 Br1 O6 S1

RESIDUE   695     39
CONECT      C1     3 C2   C6   C16
CONECT      N1     3 S1   C13  HN1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C8
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C17  C19  HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 N1   H13 H13A H13B
CONECT      C16    4 C1   C17  H16 H16A
CONECT      C17    4 N2   C16  H17 H17A
CONECT      C19    3 N2   O3   C20
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    695             39
HETNAM     695 N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamid
HETNAM   2 695 e
FORMUL      695    C15 H18 N2 O3 S1

RESIDUE   696     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    696             42
HETSYN     696 CRA_8696
HETNAM     696 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL
HETNAM   2 696 -2-OLATE
FORMUL      696    C21 H17 N3 O1

RESIDUE   697     28
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C1   H11
CONECT      C12    3 C4   C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  O16  C20
CONECT      O16    2 C12  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  C7
CONECT      O23    2 C18  H23
CONECT      C7     2 C20  N27
CONECT      N27    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    697             28
HETNAM     697 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRI
HETNAM   2 697 LE
FORMUL      697    C15 H9 N1 O3

RESIDUE   698     62
CONECT      O24    1 C22
CONECT      C22    3 O24  O1   C15
CONECT      O1     2 C22  H1
CONECT      C15    4 C22  C14  C16  H15
CONECT      C14    4 C15  C20  N12  H14
CONECT      C20    3 C14  N1   S1
CONECT      N1     2 C20  C28
CONECT      C28    3 N1   C27  H28
CONECT      C27    3 C28  S1   H27
CONECT      S1     2 C20  C27
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C33  C34  N12
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C40  C44  H37
CONECT      C40    4 C37 H401 H402 H403
CONECT      C44    4 C37 H441 H442 H443
CONECT      C34    3 C17  O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  H36
CONECT      N12    3 C14  C17  C11
CONECT      C11    3 N12  O13  C5
CONECT      O13    1 C11
CONECT      C5     3 C11  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   HA
CONECT      C2     3 C3   C1   C51
CONECT      C51    4 C2   C9   C8   C7
CONECT      C9     4 C51 H9C1 H9C2 H9C3
CONECT      C8     4 C51 H8C1 H8C2 H8C3
CONECT      C7     4 C51 H7C1 H7C2 H7C3
CONECT      H1     1 O1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H36    1 O36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    698             62
HETNAM     698 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-TH
HETNAM   2 698 IAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      698    C24 H30 N2 O5 S1

RESIDUE   699     54
CONECT      F54    1 C51
CONECT      C51    4 F54  F52  F53  C2
CONECT      F52    1 C51
CONECT      F53    1 C51
CONECT      C2     3 C51  C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C11
CONECT      C11    3 C5   O13  N12
CONECT      O13    1 C11
CONECT      N12    3 C11  C17  C14
CONECT      C17    4 N12  C34  C33  C16
CONECT      C34    3 C17  O36  O35
CONECT      O36    2 C34  H36
CONECT      O35    1 C34
CONECT      C33    4 C17  C37 H331 H332
CONECT      C37    4 C33  C44  C40  H37
CONECT      C44    4 C37 H441 H442 H443
CONECT      C40    4 C37 H401 H402 H403
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C22  C14  H15
CONECT      C22    3 C15  O25  O24
CONECT      O25    2 C22  H25
CONECT      O24    1 C22
CONECT      C14    4 N12  C15  C20  H14
CONECT      C20    3 C14  S29  C26
CONECT      S29    2 C20  C28
CONECT      C26    3 C20  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 S29  C27  H28
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H15    1 C15
CONECT      H25    1 O25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    699             54
HETNAM     699 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETH
HETNAM   2 699 YL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
FORMUL      699    C22 H22 F3 N1 O5 S1

RESIDUE   69P     27
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CBX  CBY
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      CBV    4 CBX  NDM  HBV HBVA
CONECT      CBW    4 CBY  NDM  HBW HBWA
CONECT      CBX    4 N6   CBV  HBX HBXA
CONECT      CBY    4 N6   CBW  HBY HBYA
CONECT      NDM    3 CBV  CBW HNDM
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT     HNDM    1 NDM
END   
HET    69P             27
HETNAM     69P 6-piperazin-1-yl-9H-purine
FORMUL      69P    C9 H12 N6

RESIDUE   6A1     51
CONECT      CAA    4 OAP  H1   H2   H3
CONECT      OAP    2 CAA  CAQ
CONECT      CAQ    3 OAP  CAK  CAF
CONECT      CAK    3 CAQ  CAU  H4
CONECT      CAF    3 CAQ  CAI  H5
CONECT      CAI    3 CAF  CAV  H6
CONECT      CAV    3 CAI  CAU  NAY
CONECT      CAU    3 CAK  CAV  CAS
CONECT      CAS    3 CAU  OAD  CAW
CONECT      OAD    2 CAS  H7
CONECT      CAW    3 CAS  CAX  CAR
CONECT      CAX    3 CAW  NAY  CAT
CONECT      NAY    3 CAV  CAX  CAJ
CONECT      CAJ    3 NAY  NAN  H8
CONECT      NAN    2 CAJ  CAT
CONECT      CAT    3 CAX  NAN  CAH
CONECT      CAH    4 CAT  CAG  H9   H10
CONECT      CAG    4 CAH  CAR  H11  H12
CONECT      CAR    4 CAW  CAG  NAO  H13
CONECT      NAO    3 CAR  CAL  H14
CONECT      CAL    4 NAO  CAM  H16  H17
CONECT      CAM    4 CAL  NAZ  H18  H19
CONECT      NAZ    4 CAM  CAB  CAC  OAE
CONECT      CAB    4 NAZ  H20  H21  H22
CONECT      CAC    4 NAZ  H23  H24  H25
CONECT      OAE    2 NAZ  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAK
CONECT      H5     1 CAF
CONECT      H6     1 CAI
CONECT      H7     1 OAD
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAR
CONECT      H14    1 NAO
CONECT      H16    1 CAL
CONECT      H17    1 CAL
CONECT      H18    1 CAM
CONECT      H19    1 CAM
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CAC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 OAE
END   
HET    6A1             51
HETNAM     6A1 hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imi
HETNAM   2 6A1 dazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
FORMUL      6A1    C19 H25 N4 O3 1+

RESIDUE   6A5     47
CONECT      C1     3 C2   N5   C14
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   C13
CONECT      N4     2 C3   C6
CONECT      N5     3 C1   C6   C9
CONECT      C6     3 N4   N5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 N5   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C24  C28
CONECT      C13    4 C3   H13 H13A H13B
CONECT      C14    3 C1   C17  C21
CONECT      C15    4 C2   N16  H15 H15A
CONECT      N16    3 C15 HN16 HN1A
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 CL23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20 CL22
CONECT     CL22    1 C21
CONECT     CL23    1 C19
CONECT      C24    4 N12  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    4 N12  C27  H28 H28A
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H9     1 C9
CONECT      H24    1 C24
CONECT     HN16    1 N16
CONECT     H24A    1 C24
CONECT     HN1A    1 N16
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    6A5             47
HETSYN     6A5 1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcar
HETSYN   2 6A5 bonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine; 6-(amin
HETSYN   3 6A5 omethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4
HETSYN   4 6A5 -ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide
HETNAM     6A5 Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl
HETNAM   2 6A5 imidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone
FORMUL      6A5    C19 H19 Cl2 N5 O2

RESIDUE   6AB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AB             17
HETNAM     6AB 6-AMINOBENZOIC ACID
FORMUL      6AB    C7 H7 N1 O2

RESIDUE   6AC      7
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   H2   H3
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
END   
HET    6AC              7
HETSYN     6AC Acrylonitrile
HETNAM     6AC prop-2-enenitrile
FORMUL      6AC    C3 H3 N1

RESIDUE   6AH     23
CONECT      O      2 C1   H1
CONECT      C1     4 O    C2   H16  H14
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   N    H10  H11
CONECT      N      3 C6   H12  H13
CONECT      H1     1 O
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 N
CONECT      H13    1 N
CONECT      H16    1 C1
CONECT      H14    1 C1
END   
HET    6AH             23
HETNAM     6AH 6-aminohexan-1-ol
FORMUL      6AH    C6 H15 N1 O1

RESIDUE   6AI     17
CONECT      NAA    3 CAH HNAA HNAB
CONECT      CAB    3 CAC  CAH  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      CAD    3 NAF  CAI  HAD
CONECT      CAE    3 CAH  CAJ  HAE
CONECT      NAF    2 CAD  NAG
CONECT      NAG    3 NAF  CAJ HNAG
CONECT      CAH    3 NAA  CAB  CAE
CONECT      CAI    3 CAC  CAD  CAJ
CONECT      CAJ    3 CAE  NAG  CAI
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
END   
HET    6AI             17
HETNAM     6AI 1H-indazol-6-amine
FORMUL      6AI    C7 H7 N3

RESIDUE   6AN     34
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C16  C12
CONECT      C16    3 C8   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  S    C13
CONECT      S      4 C14  O3   O1   O2
CONECT      O3     2 S    H3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C8   C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C7   C10  N
CONECT      N      2 C9   C6
CONECT      C6     3 N    C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
END   
HET    6AN             34
HETSYN     6AN 2-ANILINONAPHTHALENE-6-SULFONIC ACID
HETNAM     6AN 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2
HETNAM   2 6AN -SULFONATE
FORMUL      6AN    C16 H13 N1 O3 S1

RESIDUE   6AP     17
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    6AP             17
HETSYN     6AP 2,6-DIAMINOPURINE
HETNAM     6AP 9H-PURINE-2,6-DIAMINE
FORMUL      6AP    C5 H6 N6

RESIDUE   6AU     39
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C7   C5
CONECT      C7     3 C6   C72  O71
CONECT      C72    4 C7   H72 H72A H72B
CONECT      O71    1 C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HO3'    1 O3'
END   
HET    6AU             39
HETNAM     6AU 6-acetyluridine 5'-phosphate
FORMUL      6AU    C11 H15 N2 O10 P1

RESIDUE   6AW     78
CONECT      O31    1 C30
CONECT      C30    3 O31  O32  N29
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C34  H1   H2
CONECT      C34    3 C33  S38  C35
CONECT      S38    2 C34  C37
CONECT      C37    3 S38  N36  H3
CONECT      N36    2 C37  C35
CONECT      C35    3 C34  N36  H4
CONECT      N29    3 C30  C03  H5
CONECT      C03    4 N29  C02  C04  H6
CONECT      C02    4 C03  C01  H7   H8
CONECT      C01    4 C02  H9   H10  H11
CONECT      C04    4 C03  C05  H12  H13
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    4 C05  C07  N09  H16
CONECT      C07    4 C06  C08  H17  H18
CONECT      C08    4 C07  H19  H20  H21
CONECT      N09    3 C06  C10  H22
CONECT      C10    3 N09  O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N15  H23
CONECT      C13    4 C12  O14  H24  H25
CONECT      O14    2 C13  H26
CONECT      N15    3 C12  C16  H27
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  H28  H29  H30
CONECT      C20    4 N18  C21  H31  H32
CONECT      C21    3 C20  N28  C22
CONECT      N28    2 C21  C24
CONECT      C24    3 N28  C25  S23
CONECT      C25    4 C24  C27  C26  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      C26    4 C25  H37  H38  H39
CONECT      S23    2 C24  C22
CONECT      C22    3 C21  S23  H40
CONECT      H1     1 C33
CONECT      H2     1 C33
CONECT      H3     1 C37
CONECT      H4     1 C35
CONECT      H5     1 N29
CONECT      H6     1 C03
CONECT      H7     1 C02
CONECT      H8     1 C02
CONECT      H9     1 C01
CONECT      H10    1 C01
CONECT      H11    1 C01
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C07
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N09
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 O14
CONECT      H27    1 N15
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C20
CONECT      H33    1 C25
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H37    1 C26
CONECT      H38    1 C26
CONECT      H39    1 C26
CONECT      H40    1 C22
END   
HET    6AW             78
HETNAM     6AW 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propa
HETNAM   2 6AW n-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amin
HETNAM   3 6AW o}octan-3-yl]carbamate
FORMUL      6AW    C25 H40 N6 O5 S2

RESIDUE   6AZ     36
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H11
CONECT      O2P    2 P    H12
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   N7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N7     2 C6   N8
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      N8     2 N7   N9
CONECT      N9     1 N8
xxCONECT      H11    1 O1P
xxCONECT      H12    1 O2P
END   
HET    6AZ             36
HETSYN     6AZ 6-AZIDO-UMP
HETNAM     6AZ 6-azidouridine 5'-(dihydrogen phosphate)
FORMUL      6AZ    C9 H12 N5 O9 P1

RESIDUE   6BC     29
CONECT     CL17    1 C16
CONECT      C16    3CL17  N18  C8
CONECT      N18    2 C16  C4
CONECT      C4     3 N18  N5   C1
CONECT      C8     3 C16  C6   C9
CONECT      C6     3 C8   O7   N5
CONECT      O7     2 C6   H7
CONECT      N5     3 C4   C6   N19
CONECT      N19    2 N5   C20
CONECT      C20    3 N19  C1   H20
CONECT      C1     3 C4   C20  C2
CONECT      C2     2 C1   N3
CONECT      N3     1 C2
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 O7
END   
HET    6BC             29
HETNAM     6BC 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrim
HETNAM   2 6BC idine-3-carbonitrile
FORMUL      6BC    C14 H9 Cl1 N4 O1

RESIDUE   6BD     36
CONECT      CAQ    3 CAH  CAS  CAP
CONECT      CAH    3 CAQ  CAD  HAH
CONECT      CAD    3 CAH  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  CAS  HAJ
CONECT      CAS    3 CAQ  CAJ  CAT
CONECT      CAT    3 CAS  CAK  CAR
CONECT      CAK    3 CAT  CAG  HAK
CONECT      CAG    3 CAK  CAE  HAG
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAI    3 CAE  CAR  HAI
CONECT      CAR    3 CAT  CAI  CAP
CONECT      CAP    3 CAQ  CAR  NAM
CONECT      NAM    2 CAP  OAN
CONECT      OAN    2 NAM  CAL
CONECT      CAL    4 OAN  CAU  HAL HALA
CONECT      CAU    4 CAL  CAA  CAO  HAU
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAO    3 CAU  OAC  OAB
CONECT      OAC    1 CAO
CONECT      OAB    2 CAO HOAB
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAU    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
END   
HET    6BD             36
HETSYN     6BD (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic 
HETSYN   2 6BD acid
HETNAM     6BD (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropano
HETNAM   2 6BD ic acid
FORMUL      6BD    C17 H15 N1 O3

RESIDUE   6BG     23
CONECT      BR6    1 C6
CONECT      C6     4 BR6  C5   H1   H2
CONECT      C5     4 C6   O5   C4   H3
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H4
CONECT      O1     2 C1   H5
CONECT      C4     4 C5   O4   C3   H6
CONECT      O4     2 C4   H7
CONECT      C3     4 C4   O3   C2   H8
CONECT      O3     2 C3   H9
CONECT      C2     4 C1   C3   O2   H10
CONECT      O2     2 C2   H11
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 O1
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 C2
CONECT      H11    1 O2
END   
HET    6BG             23
HETNAM     6BG 6-bromo-6-deoxy-beta-D-glucopyranose
FORMUL      6BG    C6 H11 Br1 O5

RESIDUE   6BP      7
CONECT      BR1    1 PT
CONECT      BR2    1 PT
CONECT      BR3    1 PT
CONECT      BR4    1 PT
CONECT      BR5    1 PT
CONECT      BR6    1 PT
END   
HET    6BP              7
HETNAM     6BP HEXABROMOPLATINATE(IV)
FORMUL      6BP    Br6 Pt1 2-

RESIDUE   6C3     37
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C8   C15
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   N1   O1
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C7   C10  C14
CONECT      C16    3 C17  C18  H16
CONECT      C19    4 C18 H191 H192 H193
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C1   C9   HN1
CONECT      CL1    1 C4
CONECT      O1     1 C9
CONECT      C17    3 C8   C16  O2
CONECT      O2     2 C17  N2
CONECT      N2     2 O2   C18
CONECT      C18    3 C16  C19  N2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
END   
HET    6C3             37
HETNAM     6C3 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1
HETNAM   2 6C3 H)-ONE
FORMUL      6C3    C19 H13 Cl1 N2 O2

RESIDUE   6C6     50
CONECT      C65    4 C64  C61  H1   H2
CONECT      C64    4 C65  C63  H3   H4
CONECT      C63    4 C64  C62  H5   H6
CONECT      C62    4 C63  C61  H7   H8
CONECT      C61    4 C65  C62  N6   H9
CONECT      N6     3 C61  C6   H10
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H12
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H13
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H14
CONECT      O2'    2 C2'  H15
CONECT      C3'    4 C2'  O3'  C4'  H16
CONECT      O3'    2 C3'  H17
CONECT      C4'    4 O4'  C3'  C5'  H18
CONECT      C5'    4 C4'  O5'  H19  H20
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  OA2  OA3  OA1
CONECT      OA2    2 PA   H21
CONECT      OA3    1 PA
CONECT      OA1    2 PA   H22
CONECT      H1     1 C65
CONECT      H2     1 C65
CONECT      H3     1 C64
CONECT      H4     1 C64
CONECT      H5     1 C63
CONECT      H6     1 C63
CONECT      H7     1 C62
CONECT      H8     1 C62
CONECT      H9     1 C61
CONECT      H10    1 N6
CONECT      H11    1 C2
CONECT      H12    1 C8
CONECT      H13    1 C1'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
CONECT      H18    1 C4'
CONECT      H19    1 C5'
CONECT      H20    1 C5'
xxCONECT      H21    1 OA2
xxCONECT      H22    1 OA1
END   
HET    6C6             50
HETNAM     6C6  N-cyclopentyladenosine 5'-(dihydrogen phosphate)
FORMUL      6C6    C15 H22 N5 O7 P1

RESIDUE   6CA     70
CONECT      O35    1 C33
CONECT      C33    3 O35  O34  C32
CONECT      O34    2 C33  H34
CONECT      C32    3 C33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C31  H39
CONECT      C31    3 C32  C39  N30
CONECT      N30    3 C31  C27  H30
CONECT      C27    3 N30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  O23
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C11
CONECT      C11    3 O16  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C2   O14  O15
CONECT      O14    2 C1   H14
CONECT      O15    1 C1
CONECT      H34    1 O34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H30    1 N30
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 O14
END   
HET    6CA             70
HETNAM     6CA 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPH
HETNAM   2 6CA ENYL-4-CARBOXYLIC ACID
FORMUL      6CA    C32 H31 N1 O6

RESIDUE   6CF     46
CONECT      N1     3 C2   C6   C1'
CONECT      P1     4 O1A  O2A  C3A  O5'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      P2     4 O1B  O2B  C3A  O3B
CONECT      N3     2 C2   C4
CONECT      P3     4 O1G  O2G  O3B  O3G
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 P1  HO1A
CONECT      O1B    1 P2
CONECT      O1G    2 P3  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      F2A    1 C3A
CONECT      O2A    1 P1
CONECT      O2B    2 P2  HO2B
CONECT      O2G    2 P3  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 P1   P2   F1A  F2A
CONECT      O3B    2 P2   P3
CONECT      O3G    1 P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    6CF             46
HETNAM     6CF 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p
HETNAM   2 6CF hosphoryl]methyl}(hydroxy)phosphoryl]cytidine
FORMUL      6CF    C10 H16 F2 N3 O12 P3

RESIDUE   6CL     28
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   NZ   HE
CONECT      CZ     3 CE   OH1  OH2
CONECT      OH1    1 CZ
CONECT      OH2    2 CZ   HH2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 CE
CONECT      HH2    1 OH2
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HXT    1 OXT
END   
HET    6CL             28
HETNAM     6CL 6-CARBOXYLYSINE
FORMUL      6CL    C7 H15 N2 O4 1+

RESIDUE   6CM     75
CONECT      O19    1 C19
CONECT      C19    3 O19  N2   C20
CONECT      N2     3 C19  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O3     2 C3   HO3
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    6CM             75
HETSYN     6CM C6-CERAMIDE, N-HEXANOYL-D-ERYTHRO-SPHINGOSINE, (2S,3R,4
HETSYN   2 6CM E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R,4E)-2-
HETSYN   3 6CM HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL
HETNAM     6CM N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE
FORMUL      6CM    C24 H47 N1 O3

RESIDUE   6CN     35
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C7     2 C6   N8
CONECT      N8     1 C7
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    6CN             35
HETNAM     6CN 6-cyanouridine 5'-phosphate
FORMUL      6CN    C10 H12 N3 O9 P1

RESIDUE   6CP     45
CONECT      C2     3 N1   N3   N2
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C8   C5   H7
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      CL1    1 C19
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 N7
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    6CP             45
HETNAM     6CP 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
FORMUL      6CP    C18 H20 Cl1 N5 O1

RESIDUE   6CR     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N20
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   CL1
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      CL1    1 C6
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N20    3 C2  HN20 HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    6CR             32
HETNAM     6CR 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
FORMUL      6CR    C10 H12 Cl1 N5 O4

RESIDUE   6CS     21
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      2 CA   CAI
CONECT      CAI    3 N    CAA  NAG
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      NAG    3 CAI  CG2  HN
CONECT      CG2    4 NAG  CB  HG21 HG22
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      OG1    2 CB  HOG1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 NAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
END   
HET    6CS             21
HETNAM     6CS (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE
HETNAM   2 6CS -4-CARBOXYLIC ACID
FORMUL      6CS    C6 H10 N2 O3

RESIDUE   6CT     41
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HO1P
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  C'   H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  N1   C'   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      C'     4 C4'  C1'  CM'  H'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
xxCONECT     HO1P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H'     1 C'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6CT             41
HETNAM     6CT PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMIN
HETNAM   2 6CT YL-CYCLOPENTYLMETHYL]ESTER GROUP
FORMUL      6CT    C12 H19 N2 O7 P1

RESIDUE   6CW     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CLL  CZ3
CONECT      CLL    1 CH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    6CW             27
HETNAM     6CW 6-CHLORO-L-TRYPTOPHAN
FORMUL      6CW    C11 H11 Cl1 N2 O2

RESIDUE   6DE     34
CONECT      O14    1 C13
CONECT      C13    3 O14  O15  C12
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C12    3 C13  C18  C10
CONECT      C18    3 C12  C19  N1
CONECT      C19    4 C18 H191 H192 H193
CONECT      C10    3 C12  C11  N9
CONECT      C11    4 C10 H111 H112 H113
CONECT      N9     2 C10  N1
CONECT      N1     3 C18  N9   C2
CONECT      C2     3 N1   C3   C8
CONECT      C3     3 C2   CL4  C5
CONECT      CL4    1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    6DE             34
HETNAM     6DE 1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI
HETNAM   2 6DE C ACID ETHYL ESTER
FORMUL      6DE    C14 H15 Cl1 N2 O2

RESIDUE   6DR     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAO
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAI  NAP  HAG
CONECT      CAH    3 CAJ  NAP  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAL  CAW  HAK
CONECT      CAL    3 CAK  CAZ  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAN    4 C4   CAA  HAN HANA
CONECT      CAO    4 CAE  CAX  HAO HAOA
CONECT      NAP    2 CAG  CAH
CONECT      OAS    2 CAB  CAZ
CONECT      CAV    3 CAI  CAJ  CAW
CONECT      CAW    3 CAK  CAM  CAV
CONECT      CAX    3 CAM  CAO  CAZ
CONECT      CAZ    3 CAL  OAS  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    6DR             48
HETNAM     6DR 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y
HETNAM   2 6DR n-1-yl}pyrimidine-2,4-diamine
FORMUL      6DR    C21 H21 N5 O1

RESIDUE   6DS     74
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  H1
CONECT      C2     3 C1   C3   C34
CONECT      O2     2 C16  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C7     3 C28  C43  H6
CONECT      C8     4 C44  F2   F1   F3
CONECT      C9     4 C27  H7   H8   H9
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H10  H11
CONECT      C13    4 C10  C14  H12  H13
CONECT      C14    4 C13  H14  H15  H16
CONECT      C16    3 O2   C17  O71
CONECT      C17    4 C16  C67  H17  H18
CONECT      C20    4 C12  H19  H20  H21
CONECT      C26    3 C11  C27  H22
CONECT      C27    3 C9   C26  C28
CONECT      C28    3 C7   C27  C29
CONECT      C29    3 C28  C30  H23
CONECT      C30    3 C11  C29  H24
CONECT      C34    4 C2   H25  H26  H27
CONECT      C43    3 C7   C44  H28
CONECT      C44    4 C8   C43  O47  C48
CONECT      O47    2 C44  H29
CONECT      C48    4 C44  F6   F5   F4
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H30  H31
CONECT      C64    4 O1   C63  C67  H32
CONECT      C67    4 C17  C64  H33  H34
CONECT      O71    1 C16
CONECT      F2     1 C8
CONECT      F1     1 C8
CONECT      F3     1 C8
CONECT      F6     1 C48
CONECT      F5     1 C48
CONECT      F4     1 C48
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C26
CONECT      H23    1 C29
CONECT      H24    1 C30
CONECT      H25    1 C34
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C43
CONECT      H29    1 O47
CONECT      H30    1 C63
CONECT      H31    1 C63
CONECT      H32    1 C64
CONECT      H33    1 C67
CONECT      H34    1 C67
END   
HET    6DS             74
HETNAM     6DS (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4
HETNAM   2 6DS -trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]p
HETNAM   3 6DS henyl}pentan-3-yl)phenoxy]pentanoic acid
FORMUL      6DS    C29 H34 F6 O5

RESIDUE   6EA     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    3 C4   C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  N16  C22
CONECT      N16    2 C11  C15
CONECT      C19    3 C14  C20  O25
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C15  N21  H22
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N30  C31  H27
CONECT      N30    3 C27 H301 H302
CONECT      C31    4 C27  C33 H311 H312
CONECT      C33    3 C31  C36  C39
CONECT      C36    3 C33  N37  H36
CONECT      N37    3 C36  C38  H37
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C33  C38  C46
CONECT      C43    3 C38  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C39  C45  H46
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 C36
CONECT      H37    1 N37
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    6EA             51
HETNAM     6EA (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAP
HETNAM   2 6EA HTYRIDIN-5-YLOXY)-EHYLAMINE
FORMUL      6EA    C24 H21 N5 O1

RESIDUE   6FA     87
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  O6   C7
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    PA
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4X
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5X
CONECT      C5X    3 N7A  C6A  C4X
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4X
CONECT      C4X    3 N9A  C5X  N3A
CONECT      HN3    1 N3
CONECT      HO6    1 O6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    6FA             87
HETNAM     6FA 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      6FA    C27 H33 N9 O16 P2

RESIDUE   6FL     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      FAC    1 CD1
CONECT      FAD    1 CD1
CONECT      FAE    1 CD1
CONECT      FAF    1 CD2
CONECT      FAG    1 CD2
CONECT      FAH    1 CD2
CONECT      CD1    4 CG   FAC  FAD  FAE
CONECT      CD2    4 CG   FAF  FAG  FAH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HXT    1 OXT
END   
HET    6FL             22
HETNAM     6FL 5,5,5,5',5',5'-hexafluoro-L-leucine
FORMUL      6FL    C6 H7 F6 N1 O2

RESIDUE   6FP     19
CONECT      O9     1 C9
CONECT      C9     3 O9   C6   H2
CONECT      C6     3 C9   N5   C7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H4
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H5   H6
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 C6   N8   H7
CONECT      H2     1 C9
CONECT      H4     1 N3
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 C7
END   
HET    6FP             19
HETSYN     6FP 6-formylpterin
HETNAM     6FP 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
FORMUL      6FP    C7 H5 N5 O2

RESIDUE   6GB     50
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O3P    2 P    H8
CONECT      P      4 O3P  O1P  O2P  O6
CONECT      O1P    2 P    H9
CONECT      O2P    1 P
CONECT      O6     2 C6   P
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   C6'
CONECT      O4     2 C4   H10
CONECT      O3     2 C3   H11
CONECT      O2     2 C2   H12
CONECT      C1'    4 O1'  C2'  O5'  H13
CONECT      O1'    2 C1'  H14
CONECT      C2'    4 C1'  O2'  C3'  H15
CONECT      O2'    2 C2'  H16
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C4'  C6'  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  H19
CONECT      C3'    4 C2'  C4'  O3'  H20
CONECT      O3'    2 C3'  H21
CONECT      C6'    4 O1   C5'  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O3P
CONECT      H9     1 O1P
CONECT      H10    1 O4
CONECT      H11    1 O3
CONECT      H12    1 O2
CONECT      H13    1 C1'
CONECT      H14    1 O1'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 O4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C6'
CONECT      H23    1 C6'
END   
HET    6GB             50
HETSYN     6GB gentiobiose 6-phosphate
HETNAM     6GB 6-O-(6-O-phosphono-beta-D-glucopyranosyl)-beta-D-glucop
HETNAM   2 6GB yranose
FORMUL      6GB    C12 H23 O14 P1

RESIDUE   6GO     19
CONECT      C6A    4 O6   H6A H6AA H6AB
CONECT      O6     2 C6A  C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   HN2 HN2A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
END   
HET    6GO             19
HETSYN     6GO 6-methoxy-7H-purin-2-amine
HETNAM     6GO 6-O-methylguanine
FORMUL      6GO    C6 H7 N5 O1

RESIDUE   6GP     33
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   H91  H92  H93
CONECT      O9     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    6GP             33
HETNAM     6GP METHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      6GP    C9 H15 N1 O8

RESIDUE   6GU     15
CONECT      CL6    1 C6
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 CL6  N1   C5
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    6GU             15
HETSYN     6GU 6-chloro-9H-purin-2-amine
HETNAM     6GU 6-chloroguanine
FORMUL      6GU    C5 H4 Cl1 N5

RESIDUE   6HA     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    6HA             39
HETNAM     6HA 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(ADENIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HA HORYL-D-ARABINO-HEXITOL
FORMUL      6HA    C11 H16 N5 O6 P1

RESIDUE   6HC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    6HC             37
HETNAM     6HC 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(CYTOSIN-1-YL)-6'-O-PHOS
HETNAM   2 6HC PHORYL-D-ARABINO-HEXITOL
FORMUL      6HC    C10 H16 N3 O7 P1

RESIDUE   6HE     69
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D HAD1 HAD2 HAD3
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
END   
HET    6HE             69
HETNAM     6HE 6-METHY-6-DEPROPIONATEHEMIN
FORMUL      6HE    C32 H30 Fe1 N4 O2

RESIDUE   6HG     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N9   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    6HG             40
HETNAM     6HG 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(GUANIN-9-YL)-6'-O-PHOSP
HETNAM   2 6HG HORYL-D-ARABINO-HEXITOL
FORMUL      6HG    C11 H16 N5 O7 P1

RESIDUE   6HI     68
CONECT      N3     2 C5   C2
CONECT      C4     4 C6   H4   H4A  H4B
CONECT      C5     3 N3   C12  C27
CONECT      C6     4 C4   C13  N4   H6
CONECT      C7     4 C8   C12  H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C23  C32  H26
CONECT      F2     1 C29
CONECT      C29    3 C20  F2   C23
CONECT      C23    3 C26  C29  H23
CONECT      C32    3 C17  C26  C1
CONECT      C1     4 C32  N2   H1   H1A
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O2   C2
CONECT      O2     1 C3
CONECT      C2     3 N3   C3   N4
CONECT      N4     3 C6   C2   C12
CONECT      C12    3 C5   C7   N4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O7   O6
CONECT      O7     1 C36
CONECT      O6     2 C36  HO6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    6HI             68
HETNAM     6HI (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophe
HETNAM   2 6HI nyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyh
HETNAM   3 6HI eptanoic acid
FORMUL      6HI    C27 H31 F2 N3 O5

RESIDUE   6HK     45
CONECT      O2     1 C13
CONECT      C13    3 O2   N2   C12
CONECT      N2     3 C13  C14  H9
CONECT      C14    3 N2   C6   C15
CONECT      C6     3 C14  C5   N1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C15    3 C14  C3   H10
CONECT      C3     3 C4   C15  C2
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   O3   O1
CONECT      O3     2 C1   C20
CONECT      C20    4 O3  H203 H202 H201
CONECT      O1     1 C1
CONECT      C12    3 C13  C7   C11
CONECT      C7     3 C12  N1   C8
CONECT      N1     3 C6   C7   H5
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  C9   H7
CONECT      C9     3 C10  C8   C16
CONECT      C8     3 C7   C9   H6
CONECT      C16    3 C9   N4   C17
CONECT      N4     3 C16  C19  C18
CONECT      C19    4 N4  H193 H191 H192
CONECT      C18    3 N4   N3   H12
CONECT      N3     2 C18  C17
CONECT      C17    3 C16  N3   H11
CONECT      H9     1 N2
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H10    1 C15
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H5     1 N1
CONECT      H8     1 C11
CONECT      H7     1 C10
CONECT      H6     1 C8
CONECT     H193    1 C19
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H12    1 C18
CONECT      H11    1 C17
END   
HET    6HK             45
HETNAM     6HK methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihy
HETNAM   2 6HK dro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
FORMUL      6HK    C20 H18 N4 O3

RESIDUE   6HN     24
CONECT      N1     3 CE   O2   O1
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 N1   CD   HE   HEA
CONECT      O2     1 N1
CONECT      O1     1 N1
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HXT    1 OXT
END   
HET    6HN             24
HETNAM     6HN 6-nitro-L-norleucine
FORMUL      6HN    C6 H12 N2 O4

RESIDUE   6HS     67
CONECT      C11    4 C21  O11  O51  H1
CONECT      C12    4 C22  C62  N12  H2
CONECT      C13    4 C23  O53  O62  H3
CONECT      C21    4 C11  C31  N21  H4
CONECT      C22    4 C12  C32  H5   H6
CONECT      C23    4 C13  C33  O23  H7
CONECT      C31    4 C21  C41  H8   H9
CONECT      C32    4 C22  C42  N32  H10
CONECT      C33    4 C23  C43  N33  H11
CONECT      C41    3 C31  C51  H12
CONECT      C42    4 C32  C52  O11  H13
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H14
CONECT      C53    4 C43  O53  H15  H16
CONECT      C61    4 C51  O61  H17  H18
CONECT      C62    4 C12  C52  O62  H19
CONECT      C83    4 C43  H20  H21  H22
CONECT      C93    4 N33  H23  H24  H25
CONECT      N12    3 C12  H26  H27
CONECT      N21    3 C21  H29  H30
CONECT      N32    3 C32  H32  H33
CONECT      N33    3 C33  C93  H35
CONECT      O61    2 C61  H37
CONECT      O11    2 C11  C42
CONECT      O23    2 C23  H38
CONECT      O43    2 C43  H39
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H40
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C41
CONECT      H13    1 C42
CONECT      H14    1 C52
CONECT      H15    1 C53
CONECT      H16    1 C53
CONECT      H17    1 C61
CONECT      H18    1 C61
CONECT      H19    1 C62
CONECT      H20    1 C83
CONECT      H21    1 C83
CONECT      H22    1 C83
CONECT      H23    1 C93
CONECT      H24    1 C93
CONECT      H25    1 C93
CONECT      H26    1 N12
CONECT      H27    1 N12
CONECT      H29    1 N21
CONECT      H30    1 N21
CONECT      H32    1 N32
CONECT      H33    1 N32
CONECT      H35    1 N33
CONECT      H37    1 O61
CONECT      H38    1 O23
CONECT      H39    1 O43
CONECT      H40    1 O52
END   
HET    6HS             67
HETSYN     6HS 6'-hydroxysisomicin
HETNAM     6HS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hyd
HETNAM   2 6HS roxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyc
HETNAM   3 6HS lohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabi
HETNAM   4 6HS nopyranoside
FORMUL      6HS    C19 H36 N4 O8

RESIDUE   6HT     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      C6'    4 O4'  C1' H6'1 H6'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    6HT             39
HETNAM     6HT 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(THYMIN-1-YL)-6'-O-PHOSP
HETNAM   2 6HT HORYL-D-ARABINO-HEXITOL
FORMUL      6HT    C11 H17 N2 O8 P1

RESIDUE   6IA     52
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C12  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    6IA             52
HETNAM     6IA N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6IA    C15 H24 N5 O7 P1

RESIDUE   6IG     68
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1   C20  HN3
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N5  H151 H152
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  C25 H211 H212
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    6IG             68
HETNAM     6IG 6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOL
HETNAM   2 6IG IN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      6IG    C27 H35 N5 O1

RESIDUE   6IN     52
CONECT      C1     3 C2   C6   O41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C4   C7   C13
CONECT      C7     3 N10  C12  C27
CONECT      C12    3 C5   C7   C32
CONECT      C13    4 N10  C14 H131 H132
CONECT      C14    3 C13  C17  C21
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      C27    4 C7  H271 H272 H273
CONECT      C32    4 C12  C34 H321 H322
CONECT      C34    3 C32  N37  O40
CONECT      N37    3 C34 H371 H372
CONECT      O40    1 C34
CONECT      O41    2 C1   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  C46 H431 H432
CONECT      C46    4 C43  C49 H461 H462
CONECT      C49    3 C46  O52  O54
CONECT      O52    2 C49  HXT
CONECT      O54    1 C49
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HXT    1 O52
END   
HET    6IN             52
HETNAM     6IN 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY
HETNAM   2 6IN )-BUTYRIC ACID
FORMUL      6IN    C22 H24 N2 O4

RESIDUE   6IP     33
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N18
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 C12  N15  C17
CONECT      C17    3 C9   C16  H17
CONECT      N18    2 C2   C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
END   
HET    6IP             33
HETNAM     6IP 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      6IP    C15 H15 N3

RESIDUE   6JZ     43
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O1   H2   H2A
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H3   H3A
CONECT      C4     4 C3   O2   H4   H4A
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H5   H5A
CONECT      C6     4 C5   O3   H6   H6A
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H7   H7A
CONECT      C8     4 C7   O4   H8   H8A
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H9   H9A
CONECT      C10    4 C9   O5   H10 H10A
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    6JZ             43
HETSYN     6JZ Part of Jeffamine
HETNAM     6JZ 3,6,9,12,15-pentaoxaheptadecane
FORMUL      6JZ    C12 H26 O5

RESIDUE   6KJ     37
CONECT      OA2    1 C
CONECT      C      3 OA2  OA1  CA
CONECT      OA1    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   NE   H10
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   H11
CONECT      NH1    3 CZ   OH   H12
CONECT      OH     2 NH1  C1
CONECT      C1     4 OH   C4   C3   C2
CONECT      C4     4 C1   H13  H14  H15
CONECT      C3     4 C1   H16  H17  H18
CONECT      C2     4 C1   H19  H20  H21
CONECT      H1     1 OA1
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 CD
CONECT      H11    1 NH2
CONECT      H12    1 NH1
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C3
CONECT      H17    1 C3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 C2
CONECT      H21    1 C2
END   
HET    6KJ             37
HETNAM     6KJ (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
FORMUL      6KJ    C10 H20 N4 O3

RESIDUE   6LI     56
CONECT      C1     4 N1   O1   C4   H1
CONECT      N1     3 C1   C7   C8
CONECT      O1     2 C1   C2
CONECT      P1     4 O4   O7   O8   O9
CONECT      CL1    1 C16
CONECT      C2     4 O1   C3   C5   H2
CONECT      N2     3 C6   C8   C11
CONECT      O2     2 C4   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C9   C10  HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C1   O2   C3   H4
CONECT      N4     2 C7   C9
CONECT      O4     2 P1   C5
CONECT      C5     4 C2   O4   H5   H5A
CONECT      N5     3 C9   HN5 HN5A
CONECT      O5     1 C10
CONECT      C6     3 N2   C7   C10
CONECT      O6     2 C12  C13
CONECT      C7     3 N1   N4   C6
CONECT      O7     1 P1
CONECT      C8     3 N1   N2   H8
CONECT      O8     2 P1   HO8
CONECT      C9     3 N3   N4   N5
CONECT      O9     2 P1   HO9
CONECT      C10    3 N3   O5   C6
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 O6   C11  H12 H12A
CONECT      C13    3 O6   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 CL1  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
END   
HET    6LI             56
HETNAM     6LI 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen ph
HETNAM   2 6LI osphate)
FORMUL      6LI    C18 H22 Cl1 N5 O9 P1 1+

RESIDUE   6LQ     71
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   N5  H41C H42C
CONECT      N5     3 C4   C6   S8
CONECT      C6     4 N5   C7  H61C H62C
CONECT      C7     4 N2   C6  H71C H72C
CONECT      S8     4 N5   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  N21  N23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C20 H231 H232
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  C33
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 N34  C37 H381 H382
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H26    1 N26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    6LQ             71
HETNAM     6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-
HETNAM   2 6LQ N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CAR
HETNAM   3 6LQ BOXAMIDE
FORMUL      6LQ    C27 H33 N7 O3 S1

RESIDUE   6LX     70
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  CAO
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  OAV  NAK
CONECT      OAV    1 CAL
CONECT      NAK    3 CAL  CAU  CAJ
CONECT      CAU    4 NAK  CBC HAU1 HAU2
CONECT      CBC    4 CAU  CBD HBC1 HBC2
CONECT      CBD    4 CBC  NBE HBD1 HBD2
CONECT      NBE    3 CBD HBE1 HBE2
CONECT      CAJ    4 NAK  CAB  CAI  HAJ
CONECT      CAB    4 CAJ  CAA  CAC  HAB
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAI    3 CAJ  OAH  CAT
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAF  CAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CLA  CAP
CONECT      CLA    1 CAE
CONECT      CAP    3 CAE  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAG  CAQ  CAS
CONECT      CAS    3 CAR  OBA  CAT
CONECT      OBA    1 CAS
CONECT      CAT    3 CAI  CAS  CBB
CONECT      CBB    4 CAT  CBG HBB1 HBB2
CONECT      CBG    3 CBB  CBF  CBH
CONECT      CBF    3 CBG  CBI  HBF
CONECT      CBI    3 CBF  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBH  HBK
CONECT      CBH    3 CBG  CBK  HBH
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAJ    1 CAJ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT      HAB    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBH    1 CBH
CONECT      HBF    1 CBF
CONECT      HBK    1 CBK
CONECT      HBJ    1 CBJ
CONECT      HBI    1 CBI
END   
HET    6LX             70
HETNAM     6LX N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H
HETNAM   2 6LX -chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
FORMUL      6LX    C31 H33 Cl1 N2 O3

RESIDUE   6M0     48
CONECT      O1     2 MO2  O8
CONECT      MO1    3 O17  O21  O26
CONECT      O2     2 MO5  MO6
CONECT      O3     2 MO3  MO4
CONECT      O4     2 MO4  MO5
CONECT      O5     2 MO2  MO6
CONECT      O6     2 MO2  HO6
CONECT      O7     2 MO2  HO7
CONECT      O8     2 O1   MO2
CONECT      O9     2 MO2  HO9
CONECT      O10    2 MO3 HO10
CONECT      O11    2 MO3 HO11
CONECT      O12    2 MO3 HO12
CONECT      O13    2 MO3 HO13
CONECT      O14    2 MO4 HO14
CONECT      O15    2 MO4 HO15
CONECT      O16    2 MO4 HO16
CONECT      O17    2 MO1  MO4
CONECT      O18    2 MO5 HO18
CONECT      O19    2 MO5 HO19
CONECT      O20    2 MO5 HO20
CONECT      O21    2 MO1  MO5
CONECT      O22    2 MO6  O25
CONECT      O23    2 MO6 HO23
CONECT      O24    2 MO6 HO24
CONECT      O25    2 MO6  O22
CONECT      O26    2 MO1 HO26
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT     HO16    1 O16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO26    1 O26
END   
HET    6M0             48
HETNAM     6M0 MO(6)-O(26) Cluster
FORMUL      6M0    H16 Mo6 O26

RESIDUE   6MA     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MA             39
HETNAM     6MA N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MA    C11 H16 N5 O6 P1

RESIDUE   6MC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MC             39
HETNAM     6MC CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MC    C11 H16 N5 O6 P1

RESIDUE   6MD     35
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  H8
CONECT      C1'    4 O4'  C2'  N9   H9
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H10
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CZ   H11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CZ     4 N6   H13  H14  H15
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C1'
CONECT      H10    1 C8
CONECT      H11    1 N6
CONECT      H12    1 C2
CONECT      H13    1 CZ
CONECT      H14    1 CZ
CONECT      H15    1 CZ
END   
HET    6MD             35
HETNAM     6MD N-methyladenosine
FORMUL      6MD    C11 H15 N5 O4

RESIDUE   6ME     27
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     4 C6   C4A  H5   H5A
CONECT      C6     4 C5   C7   C13  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C8A  H8   H8A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
END   
HET    6ME             27
HETNAM     6ME (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
FORMUL      6ME    C9 H14 N4

RESIDUE   6MI     42
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1M    3 C2M  C8A  C1'
CONECT      C2M    3 N1M  O2M  C3M
CONECT      O2M    1 C2M
CONECT      C3M    3 C2M  N4M  C3I
CONECT      N4M    2 C3M  C4A
CONECT      C4A    3 N4M  C8A  C5M
CONECT      C8A    3 N1M  C4A  N8M
CONECT      N8M    3 C8A  C7M  H8M
CONECT      C7M    3 N8M  N7M  N6M
CONECT      N7M    3 C7M H7M1 H7M2
CONECT      N6M    2 C7M  C5M
CONECT      C5M    3 C4A  N6M  O5M
CONECT      O5M    1 C5M
CONECT      C3I    4 C3M H3I1 H3I2 H3I3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1M  C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H8M    1 N8M
CONECT     H7M1    1 N7M
CONECT     H7M2    1 N7M
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    6MI             42
HETNAM     6MI 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE
FORMUL      6MI    C12 H16 N5 O8 P1

RESIDUE   6MN     30
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O6
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O6     2 P    C6
CONECT      C6     4 O6   C5   H6   H6A
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N2   C1   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    6MN             30
HETSYN     6MN Mannosamine-6-phosphate
HETNAM     6MN 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose
FORMUL      6MN    C6 H14 N1 O8 P1

RESIDUE   6MO      1
END   
HET    6MO              1
HETNAM     6MO MOLYBDENUM(VI) ION
FORMUL      6MO    Mo1 6+

RESIDUE   6MP     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C7   C5
CONECT      C7     4 C6   H71  H72  H73
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    6MP             16
HETNAM     6MP 6-METHYLPURINE
FORMUL      6MP    C6 H6 N4

RESIDUE   6MR     50
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   SAZ  HN
CONECT      SAZ    4 N    OBE  OAP  CAY
CONECT      OBE    1 SAZ
CONECT      OAP    1 SAZ
CONECT      CAY    3 SAZ  CAX  CAO
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  CAK  CAV
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAT    3 CAJ  I    CAU
CONECT      I      1 CAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAL  CAU  HAV
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    6MR             50
HETNAM     6MR N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
FORMUL      6MR    C23 H19 I1 N2 O4 S1

RESIDUE   6MT     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6   C1   H61
CONECT      C1     4 N6   H11  H12  H13
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    6MT             39
HETNAM     6MT TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MT    C11 H16 N5 O6 P1

RESIDUE   6MZ     40
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   C9   H6
CONECT      C9     4 N6  H9C1 H9C2  H9
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O3P    2 P    H3P
CONECT      H2     1 C2
xxCONECT      H1P    1 O1P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
xxCONECT      H3P    1 O3P
CONECT      H6     1 N6
CONECT      H9     1 C9
END   
HET    6MZ             40
HETNAM     6MZ N6-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      6MZ    C11 H16 N5 O7 P1

RESIDUE   6NA     20
CONECT      CA     4 C    CB  HAC1 HAC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   C6  HDC1 HDC2
CONECT      C6     4 CD  H6C1 H6C2 H6C3
CONECT      OXT    2 C    HXT
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HXT    1 OXT
END   
HET    6NA             20
HETNAM     6NA HEXANOIC ACID
FORMUL      6NA    C6 H12 O2

RESIDUE   6NH     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     2 C7   HN2
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C5'
CONECT      C5'    3 C8   C4'  N1'
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  H4'
CONECT      C3'    3 C4'  N2'  C1B
CONECT      N2'    3 C3'  N1'  H2'
CONECT      N1'    2 C5'  N2'
CONECT      C1B    3 C3'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4'    1 O4'
CONECT      H2'    1 N2'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    6NH             38
HETNAM     6NH 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOL
HETNAM   2 6NH E-5-CARBOXAMIDINE
FORMUL      6NH    C17 H14 N6 O1

RESIDUE   6NI     17
CONECT      C6     3 C7   C5   N10
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H41
CONECT      C5     3 C6   C4   H51
CONECT      N1     3 C8   N2  HN11
CONECT      N2     2 N1   C3
CONECT      C3     3 C9   N2   H31
CONECT      N10    3 C6   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N1
CONECT      H31    1 C3
END   
HET    6NI             17
HETNAM     6NI 6-NITROINDAZOLE
FORMUL      6NI    C7 H5 N3 O2

RESIDUE   6NP     62
CONECT      C1     3 N1   C4   N4
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 N2   C3   C17
CONECT      C3     3 C2   C5   C4
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N3   H7
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C4     3 C1   C3   H4
CONECT      C10    4 C16  C27 H101 H102
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C11  C15
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C27    4 C10  C28  N5   H27
CONECT      C28    4 C27  N4  H281 H282
CONECT      N4     3 C1   C28  C29
CONECT      C29    4 N4   C30 H291 H292
CONECT      C30    4 C29  N5  H301 H302
CONECT      N5     3 C27  C30  HN5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN5    1 N5
END   
HET    6NP             62
HETNAM     6NP 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PY
HETNAM   2 6NP RIDIN-4-YL)PYRAZINE
FORMUL      6NP    C30 H27 N5

RESIDUE   6NT     16
CONECT      O21    1 NO1
CONECT      NO1    3 O21  O11  C5
CONECT      O11    1 NO1
CONECT      C5     3 NO1  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C7   N1   C3A
CONECT      N1     2 C7A  N2
CONECT      C3A    3 C7A  C4   N3
CONECT      C4     3 C5   C3A  H4
CONECT      N3     3 C3A  N2   H3
CONECT      N2     2 N1   N3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H3     1 N3
END   
HET    6NT             16
HETNAM     6NT 6-NITROBENZOTRIAZOLE
FORMUL      6NT    C6 H4 N4 O2

RESIDUE   6OB     52
CONECT      C10    4 C11  C9   OXT  H10
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C10  C12 H111 H112
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   HA
CONECT      C7     4 C8   C6   HA1  HB2
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C5     4 C6   C4   HB1  HC2
CONECT      C4     4 C5   C3   HC1  HD2
CONECT      C3     4 C4   C2   HD1  HE2
CONECT      C2     4 C3   C1   HE1  HF2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HB
CONECT      OXT    2 C10  HOT
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HA     1 C8
CONECT      HA1    1 C7
CONECT      HB2    1 C7
CONECT      HB1    1 C5
CONECT      HC2    1 C5
CONECT      HC1    1 C4
CONECT      HD2    1 C4
CONECT      HD1    1 C3
CONECT      HE2    1 C3
CONECT      HE1    1 C2
CONECT      HF2    1 C2
CONECT      HB     1 O2
CONECT      HOT    1 OXT
END   
HET    6OB             52
HETNAM     6OB (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
FORMUL      6OB    C18 H30 O4

RESIDUE   6OC     52
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7   OXT  H8
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      OXT    2 C8  HOT1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HOT1    1 OXT
END   
HET    6OC             52
HETNAM     6OC (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
FORMUL      6OC    C18 H30 O4

RESIDUE   6OG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   C
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 O6   H1   H2   H3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6OG             40
HETNAM     6OG 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE
FORMUL      6OG    C11 H16 N5 O7 P1

RESIDUE   6OJ     27
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C14
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  N05  O17
CONECT      N05    3 C04  C06  H05
CONECT      C06    4 N05  C07 H06A H06B
CONECT      C07    4 C06  C08 H07A H07B
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  CL2
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 N02  C09  C13
CONECT      CL1    1 C13
CONECT      CL2    1 C12
CONECT      O17    1 C04
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H05    1 N05
CONECT     H06A    1 C06
CONECT     H06B    1 C06
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    6OJ             27
HETSYN     6OJ Dihydro-Bauerine C
HETNAM     6OJ 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b
HETNAM   2 6OJ ]indol-1-one
FORMUL      6OJ    C12 H10 Cl2 N2 O1

RESIDUE   6P3     24
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   H5
CONECT      C12    3 C1   N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H6
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C12  C16  H8
CONECT      C21    3 C15  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 O23
END   
HET    6P3             24
HETNAM     6P3 6-phenylpyridine-3-carboxylic acid
FORMUL      6P3    C12 H9 N1 O2

RESIDUE   6PB     25
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   C61
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      C61    3 C6   C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62 BR63  C64
CONECT     BR63    1 C63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      HN7    1 N7
END   
HET    6PB             25
HETNAM     6PB 6-(3-bromophenyl)-7H-purin-2-amine
FORMUL      6PB    C11 H8 Br1 N5

RESIDUE   6PC     14
CONECT      C1     3 C2   C6   N2
CONECT      C3     3 C4   N2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C1   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      N2     2 C1   C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    6PC             14
HETSYN     6PC PICOLINIC ACID
HETNAM     6PC PYRIDINE-2-CARBOXYLIC ACID
FORMUL      6PC    C6 H5 N1 O2

RESIDUE   6PE     60
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O8
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   C4
CONECT      C4     3 O4   O5   C5
CONECT      O5     1 C4
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   H14  H15  H16
CONECT      O6     2 C2   C10
CONECT      C10    3 O6   O7   C11
CONECT      O7     1 C10
CONECT      C11    4 C10  C12  H17  H18
CONECT      C12    4 C11  C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  H25  H26  H27
CONECT      O8     2 P1   C16
CONECT      C16    4 O8   C17  H28  H29
CONECT      C17    4 C16  N1   H30  H31
CONECT      N1     3 C17  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 N1
CONECT      H33    1 N1
END   
HET    6PE             60
HETNAM     6PE 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      6PE    C17 H33 N1 O8 P1 1-

RESIDUE   6PG     30
CONECT      C1     3 C2   O1A  O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1A    1 C1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    6PG             30
HETNAM     6PG 6-PHOSPHOGLUCONIC ACID
FORMUL      6PG    C6 H13 O10 P1

RESIDUE   6PH    101
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P   HO13
CONECT      O14    2 P   HO14
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  H3D H3DA H3DB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B  H58
CONECT      C2C    4 C2B  C2D  H2C  H59
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  C2F  H2E  H60
CONECT      C2F    4 C2E  H2F H2FA  H61
xxCONECT     HO13    1 O13
xxCONECT     HO14    1 O14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT     H3DB    1 C3D
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT      H2C    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT      H2F    1 C2F
CONECT     H2FA    1 C2F
CONECT      H58    1 C2B
CONECT      H59    1 C2C
CONECT      H60    1 C2E
CONECT      H61    1 C2F
END   
HET    6PH            101
HETSYN     6PH PHOSPHATIDIC ACID
HETNAM     6PH (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl p
HETNAM   2 6PH entadecanoate
FORMUL      6PH    C31 H61 O8 P1

RESIDUE   6PL    137
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  O11  O3
CONECT      O11    1 C11
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT      H2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    6PL            137
HETSYN     6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOX
HETNAM   2 6PL Y)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-O
HETNAM   3 6PL XIDE
FORMUL      6PL    C42 H85 N1 O8 P1 1+

RESIDUE   6PN     42
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    2 CAR HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAS  HAF
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAI  CAQ  HAH
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAQ  HAO HAOA
CONECT      OAP    2 CAS  CAT
CONECT      CAQ    3 CAH  CAJ  CAO
CONECT      CAR    3 OAB  CAJ  CAT
CONECT      CAS    3 CAF  CAG  OAP
CONECT      CAT    3 CAI  OAP  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    6PN             42
HETNAM     6PN 5-hexyl-2-phenoxyphenol
FORMUL      6PN    C18 H22 O2

RESIDUE   6PO     46
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN1  HN2
CONECT      N3     2 C4   C2
CONECT      O6     2 C6   C1X
CONECT      C1X    4 O6   C2X H1X1 H1X2
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C2X H3X1 H3X2 H3X3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N2
CONECT      HN2    1 N2
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT     H3X1    1 C3X
CONECT     H3X2    1 C3X
CONECT     H3X3    1 C3X
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    6PO             46
HETNAM     6PO 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 6PO -6-propoxy-9H-purin-2-amine
FORMUL      6PO    C13 H20 N5 O7 P1

RESIDUE   6PP     30
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAB    4 CAK  HAB HABA HABB
CONECT      OAC    2 CAL HOAC
CONECT      OAD    2 CAM HOAD
CONECT      CAE    3 CAJ  CAK  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAI    4 CAA  CAK  HAI HAIA
CONECT      CAJ    4 CAE  CAN  HAJ HAJA
CONECT      CAK    3 CAB  CAE  CAI
CONECT      CAL    3 OAC  CAG  CAM
CONECT      CAM    3 OAD  CAL  CAN
CONECT      CAN    3 CAH  CAJ  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    6PP             30
HETNAM     6PP 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol
FORMUL      6PP    C12 H16 O2

RESIDUE   6PR     27
CONECT      OAH    2 PAP HOAH
CONECT      PAP    4 OAH  OAG  OAE  CAJ
CONECT      OAG    1 PAP
CONECT      OAE    2 PAP HOAE
CONECT      CAJ    4 PAP  CAN HAJ1 HAJ2
CONECT      CAN    3 CAJ  OAD  N
CONECT      OAD    1 CAN
CONECT      N      3 CAN  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG  HOD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C   HAA1 HAA2
xxCONECT     HOAH    1 OAH
xxCONECT     HOAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HOD2    1 OD2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    6PR             27
HETSYN     6PR (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE
HETNAM     6PR (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID
FORMUL      6PR    C6 H11 N2 O7 P1

RESIDUE   6QM     42
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  O33
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CAL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33  CAA H341 H342
CONECT      CAA    4 C34 HAA1 HAA2 HAA3
CONECT      CAL    4 C24  CAB HAL1 HAL2
CONECT      CAB    4 CAL HAB1 HAB2 HAB3
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    6QM             42
HETNAM     6QM 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBEN
HETNAM   2 6QM ZENE-1,3-DIOL
FORMUL      6QM    C18 H18 N2 O3 S1

RESIDUE   6RG     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAV
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAM
CONECT      C6     3 N1   C5   NAS
CONECT      NAA    3 CAT HNAA HNAB
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAC  CAK  HAG
CONECT      CAH    3 CAD  CAU  HAH
CONECT      CAI    3 CAE  CAU  HAI
CONECT      CAJ    3 CAF  CAV  HAJ
CONECT      CAK    3 CAG  CAV  HAK
CONECT      CAL    3 CAM  CAT  HAL
CONECT      CAM    3 C5   CAL  HAM
CONECT      CAN    3 C4   CAT  HAN
CONECT      CAO    4 CAP  NAS  HAO HAOA
CONECT      CAP    4 CAO  CAU  HAP HAPA
CONECT      NAS    3 C6   CAO HNAS
CONECT      CAT    3 NAA  CAL  CAN
CONECT      CAU    3 CAH  CAI  CAP
CONECT      CAV    3 C2   CAJ  CAK
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
END   
HET    6RG             46
HETNAM     6RG 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
FORMUL      6RG    C22 H20 N4

RESIDUE   6SA    129
CONECT      CR1    4 CR2  OR1  OR5  HR1
CONECT      CR2    4 CR1  CR3  OR2  HR2
CONECT      CR3    4 CR2  CR4  OR3  HR3
CONECT      CR4    4 CR3  CR5  OR4  HR4
CONECT      CR5    4 CR4  CR6  OR5  HR5
CONECT      CR6    4 CR5  OR6 HR61 HR62
CONECT      OR1    2 CR1  CW6
CONECT      OR2    2 CR2  H5
CONECT      OR3    2 CR3  H4
CONECT      OR4    2 CR4  CY1
CONECT      OR5    2 CR1  CR5
CONECT      OR6    2 CR6  HR6
CONECT      CY1    4 OR4  CY2  OY5  HY1
CONECT      CY2    4 CY1  CY3  OY2  HY2
CONECT      CY3    4 CY2  CY4  OY3  HY3
CONECT      CY4    4 CY3  CY5  NY4  H1
CONECT      CY5    4 CY4  CY6  OY5  HY5
CONECT      CY6    4 CY5 HY61 HY62 HY63
CONECT      OY2    2 CY2  H3
CONECT      OY3    2 CY3  H2
CONECT      NY4    3 CY4  CQ1  HY4
CONECT      OY5    2 CY1  CY5
CONECT      CQ1    4 NY4  CQ2  CQ6  HQ1
CONECT      CQ2    4 CQ1  OQ2  CQ3  HQ2
CONECT      OQ2    2 CQ2  H10
CONECT      CQ3    4 CQ2  OQ3  CQ4  HQ3
CONECT      OQ3    2 CQ3  H11
CONECT      CQ4    4 CQ3  OQ4  CQ5  HQ4
CONECT      OQ4    2 CQ4  CP1
CONECT      CQ5    3 CQ4  CQ6  CQ7
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      CQ7    4 CQ5  OQ7 HQ71 HQ72
CONECT      OQ7    2 CQ7  HQ7
CONECT      CW1    4 CW2  OW5  OW1  HW1
CONECT      CW2    4 CW1  CW3  OW2  HW2
CONECT      CW3    4 CW2  CW4  OW3  HW3
CONECT      CW4    4 CW3  CW5  OW4  HW4
CONECT      CW5    4 CW4  CW6  OW5  HW5
CONECT      CW6    4 OR1  CW5 HW61 HW62
CONECT      OW2    2 CW2  H7
CONECT      OW3    2 CW3  H8
CONECT      OW4    2 CW4  H9
CONECT      OW5    2 CW1  CW5
CONECT      OW1    2 CW1  H6
CONECT      CP1    4 OQ4  CP2  OP5  HP1
CONECT      CP2    4 CP1  CP3  OU2  HP2
CONECT      CP3    4 CP2  CP4  OP3  HP3
CONECT      CP4    4 CP3  CP5  OP4  HP4
CONECT      CP5    4 CP4  CP6  OP5  HP5
CONECT      CP6    4 CP5  OP6 HP61 HP62
CONECT      OU2    2 CP2  HU2
CONECT      OP3    2 CP3  H15
CONECT      OP4    2 CP4  CV1
CONECT      OP5    2 CP1  CP5
CONECT      OP6    2 CP6  HP6
CONECT      CV1    4 OP4  CV2  OV5  HV1
CONECT      CV2    4 CV1  CV3  OV2  HV2
CONECT      CV3    4 CV2  CV4  OV3  HV3
CONECT      CV4    4 CV3  CV5  OV4  HV4
CONECT      CV5    4 CV4  CV6  OV5  HV5
CONECT      CV6    4 CV5  OV6 HV61 HV62
CONECT      OV2    2 CV2  H14
CONECT      OV3    2 CV3  H13
CONECT      OV4    2 CV4  H12
CONECT      OV5    2 CV1  CV5
CONECT      OV6    2 CV6  HV6
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT      H5     1 OR2
CONECT      H4     1 OR3
CONECT      HR6    1 OR6
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HY3    1 CY3
CONECT      H1     1 CY4
CONECT      HY5    1 CY5
CONECT     HY61    1 CY6
CONECT     HY62    1 CY6
CONECT     HY63    1 CY6
CONECT      H3     1 OY2
CONECT      H2     1 OY3
CONECT      HY4    1 NY4
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      H10    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      H11    1 OQ3
CONECT      HQ4    1 CQ4
CONECT      HQ6    1 CQ6
CONECT     HQ71    1 CQ7
CONECT     HQ72    1 CQ7
CONECT      HQ7    1 OQ7
CONECT      HW1    1 CW1
CONECT      HW2    1 CW2
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT     HW61    1 CW6
CONECT     HW62    1 CW6
CONECT      H7     1 OW2
CONECT      H8     1 OW3
CONECT      H9     1 OW4
CONECT      H6     1 OW1
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT      HU2    1 OU2
CONECT      H15    1 OP3
CONECT      HP6    1 OP6
CONECT      HV1    1 CV1
CONECT      HV2    1 CV2
CONECT      HV3    1 CV3
CONECT      HV4    1 CV4
CONECT      HV5    1 CV5
CONECT     HV61    1 CV6
CONECT     HV62    1 CV6
CONECT      H14    1 OV2
CONECT      H13    1 OV3
CONECT      H12    1 OV4
CONECT      HV6    1 OV6
END   
HET    6SA            129
HETSYN     6SA 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYR
HETSYN   2 6SA ANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY
HETSYN   3 6SA -3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO
HETSYN   4 6SA -HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)
HETSYN   5 6SA -BETA-D-ARABINO-HEXOPYRANOSE
HETNAM     6SA ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      6SA    C37 H63 N1 O28

RESIDUE   6SC     38
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    6SC             38
HETNAM     6SC 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]p
HETNAM   2 6SC yrimidin-7-amine
FORMUL      6SC    C18 H14 Br1 N5

RESIDUE   6SE      5
CONECT      SE1    2 SE2 HSE1
CONECT      SE2    2 SE1  SE3
CONECT      SE3    2 SE2 HSE3
CONECT     HSE1    1 SE1
CONECT     HSE3    1 SE3
END   
HET    6SE              5
HETNAM     6SE triselane
FORMUL      6SE    H2 Se3

RESIDUE   6SP     15
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C6   H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    6SP             15
HETNAM     6SP (3S)-pyrrolidin-3-ol
FORMUL      6SP    C4 H9 N1 O1

RESIDUE   6T6     45
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3   N6   C14
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     3 C2   C5   H6
CONECT      N7     3 C5  H71N H72N
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C2   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 N3
CONECT      H6     1 N6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    6T6             45
HETNAM     6T6 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dih
HETNAM   2 6T6 ydro-1H-imidazol-4-amine
FORMUL      6T6    C21 H20 N4

RESIDUE   6T9     48
CONECT      C1     4 C2   O3  H11C H12C
CONECT      C2     4 C1   C6   F26  F27
CONECT      O3     2 C1   C4
CONECT      C4     3 O3   N5   N14
CONECT      N5     2 C4   C6
CONECT      C6     4 C2   N5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  F13
CONECT      F13    1 C12
CONECT      N14    3 C4  H141 H142
CONECT      C15    4 C6  H151 H152 H153
CONECT      N16    3 C9   C17  H16
CONECT      C17    3 N16  C18  O19
CONECT      C18    3 C17  N20  C24
CONECT      O19    1 C17
CONECT      N20    2 C18  C21
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O25    2 C22  C28
CONECT      F26    1 C2
CONECT      F27    1 C2
CONECT      C28    4 O25  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    6T9             48
HETNAM     6T9 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5
HETNAM   2 6T9 -difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-f
HETNAM   3 6T9 luoro-phenyl]-amide
FORMUL      6T9    C19 H19 F3 N4 O3

RESIDUE   6TG     52
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8  H91C H92C H93C
CONECT      C10    4 C6  H101 H102 H103
CONECT      C11    4 C4   N12  N15  C18
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C17
CONECT      C14    3 C13  N15  N16
CONECT      N15    2 C11  C14
CONECT      N16    3 C14 H161 H162
CONECT      C17    4 C13 H171 H172 H173
CONECT      C18    3 C11  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H27
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  H29
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H27    1 C27
END   
HET    6TG             52
HETNAM     6TG (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyr
HETNAM   2 6TG imidin-5-ylphenyl)-2H-imidazol-4-amine
FORMUL      6TG    C23 H23 N5 O1

RESIDUE   6TP     50
CONECT      C1     4 C3   C4   N4   C6
CONECT      N1     2 C10  C13
CONECT      O1     1 S2
CONECT      S1     2 C9   C14
CONECT      C2     3 C16  C17  H2
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C12
CONECT      S2     4 O1   O3   N4   C18
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      N3     3 C12  C15  HN3
CONECT      O3     1 S2
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C1   S2   HN4
CONECT      C5     3 C18  C19  H5
CONECT      C6     4 C1   H6   H6A  H6B
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C8   C11
CONECT      C10    3 N1   N2   C8
CONECT      C11    3 C9   C12  C13
CONECT      C12    3 O2   N3   C11
CONECT      C13    3 N1   C11  H13
CONECT      C14    3 S1   C7   C16
CONECT      C15    4 N3   H15 H15A H15B
CONECT      C16    3 C2   C14  C19
CONECT      C17    3 C2   C18  H17
CONECT      C18    3 S2   C5   C17
CONECT      C19    3 C5   C16  H19
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    6TP             50
HETNAM     6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthien
HETNAM   2 6TP o[3,2-c]pyridine-7-carboxamide
FORMUL      6TP    C19 H22 N4 O3 S2

RESIDUE   6UL    122
CONECT      CBP    4 CBN HBP1 HBP2 HBP3
CONECT      CBN    4 CBP  CAX HBN1 HBN2
CONECT      CAX    4 CBN  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    4 CBI  CBK HBJ1 HBJ2
CONECT      CBK    4 CBJ  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CAW HBM1 HBM2
CONECT      CAW    4 CBM  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  OAQ HAR1 HAR2
CONECT      OAQ    2 CAR  CAP
CONECT      CAP    3 OAQ  OBO  CAO
CONECT      OBO    1 CAP
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBP3    1 CBP
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    6UL            122
HETNAM     6UL TETRACOSYL PALMITATE
FORMUL      6UL    C40 H80 O2

RESIDUE   6UP     25
CONECT      CAI    3 CAN  CAK  H1
CONECT      CAN    3 CAI  CAL  CAM
CONECT      CAL    3 CAN  N1   CAE
CONECT      N1     3 CAL  H2   H3
CONECT      CAE    3 CAL  CAD  H4
CONECT      CAD    3 CAE  CAG  H5
CONECT      CAG    3 CAD  CAM  H6
CONECT      CAM    3 CAN  CAG  CAH
CONECT      CAH    3 CAM  CAF  H7
CONECT      CAF    3 CAH  CAK  H8
CONECT      CAK    3 CAI  CAF  CAJ
CONECT      CAJ    3 CAK  N2   N3
CONECT      N2     3 CAJ  H9   H10
CONECT      N3     2 CAJ  H11
CONECT      H1     1 CAI
CONECT      H2     1 N1
CONECT      H3     1 N1
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAF
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 N3
END   
HET    6UP             25
HETNAM     6UP 8-aminonaphthalene-2-carboximidamide
FORMUL      6UP    C11 H11 N3

RESIDUE   6WO      2
CONECT      W      1 O1
CONECT      O1     1 W
END   
HET    6WO              2
HETNAM     6WO OXO-TUNGSTEN(VI)
FORMUL      6WO    O1 W1 4+

RESIDUE   6X1     31
CONECT      CAA    3 CAB  NAC  CAD
CONECT      CAB    3 CAA  CAE  CAF
CONECT      NAC    3 CAA  CAG HNAC
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAB  OAJ  OAK
CONECT      CAG    3 NAC  NAL  OAM
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAE  CAH  HAI
CONECT      OAJ    1 CAF
CONECT      OAK    2 CAF HOAK
CONECT      NAL    3 CAG  CAN HNAL
CONECT      OAM    1 CAG
CONECT      CAN    3 NAL  CAO  CAP
CONECT      CAO    3 CAN  CAQ  HAO
CONECT      CAP    3 CAN  CAR  HAP
CONECT      CAQ    3 CAO  CAS CLAT
CONECT      CAR    3 CAP  CAS CLAU
CONECT      CAS    3 CAQ  CAR  HAS
CONECT     CLAT    1 CAQ
CONECT     CLAU    1 CAR
CONECT     HNAC    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAK    1 OAK
CONECT     HNAL    1 NAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
END   
HET    6X1             31
HETNAM     6X1 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid
FORMUL      6X1    C14 H10 Cl2 N2 O3

RESIDUE   6XE     40
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   N3   C9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C10  C27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C2   C8   H9
CONECT      C10    3 C1   C7   H10
CONECT      C11    3 C12  N14  C18
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C23
CONECT      N14    2 C11  N22
CONECT      C15    3 C16  C20  F21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C11  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      F21    1 C15
CONECT      N22    3 N14  C23  C26
CONECT      C23    3 N13  N22  N24
CONECT      N24    2 C23  N25
CONECT      N25    2 N24  C26
CONECT      C26    3 N22  N25  C27
CONECT      C27    4 C7   C26 H271 H272
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    6XE             40
HETNAM     6XE 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri
HETNAM   2 6XE azin-3-yl]methyl]quinoline
FORMUL      6XE    C20 H13 F1 N6

RESIDUE   6XP     43
CONECT      C50    4 C20 H501 H502 H503
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C19    3 C20  N18  O21
CONECT      C24    4 C9  H241 H242 H243
CONECT      C20    4 C50  C19  C1   H20
CONECT      N13    3 C12  C14  H13
CONECT      N17    3 N18  C15  H17
CONECT      N18    3 C19  N17  H18
CONECT      O16    1 C14
CONECT      O21    1 C19
CONECT      O22    2 C4   H22
CONECT      CL2    1 C10
CONECT      C1     3 C2   C6   C20
CONECT      C4     3 C3   C5   O22
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C10  H7
CONECT      C11    3 C15  C10  C12
CONECT      C9     3 C24  C8   C12
CONECT      C15    4 N17  C11  C14  H15
CONECT      C10    3 CL2  C7   C11
CONECT      C12    3 N13  C11  C9
CONECT      C14    3 N13  O16  C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H18    1 N18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H13    1 N13
CONECT      H17    1 N17
CONECT      H22    1 O22
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H15    1 C15
END   
HET    6XP             43
HETNAM     6XP (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-in
HETNAM   2 6XP dol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
FORMUL      6XP    C18 H18 Cl1 N3 O3

RESIDUE   6Z0     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C1   H6
CONECT      N9     3 C7   C12  H9
CONECT      C15    3 C14  C16  F18
CONECT      C1     3 C2   C6   C10
CONECT      C7     3 C4   N9   O8
CONECT      O8     1 C7
CONECT      C10    2 C1   N11
CONECT      N11    1 C10
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C16    3 C15  C17  C5
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C15
CONECT      C20    4 C5  H201 H202 H203
CONECT      O22    2 C23  C60
CONECT      C23    3 O22  N28  N24
CONECT      N28    3 C23  C5   H28
CONECT      C25    4 C60  F26  F27  C5
CONECT      C60    4 O22  C25 H601 H602
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C5     4 C16  C20  N28  C25
CONECT      N24    2 C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H24    1 N24
CONECT      H28    1 N28
END   
HET    6Z0             42
HETNAM     6Z0 N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,
HETNAM   2 6Z0 3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2
HETNAM   3 6Z0 -carboxamide
FORMUL      6Z0    C18 H14 F3 N5 O2

RESIDUE   700     50
CONECT      C10    4 C11  C17 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    4 C10  C18  N1  H171
CONECT      C18    3 C17  O2   N3
CONECT      O2     1 C18
CONECT      N3     3 C18  C19  C22
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  C21  C22 H201
CONECT      C21    3 C20  O3   O4
CONECT      O3     1 C21
CONECT      O4     2 C21  HO4
CONECT      C22    4 N3   C20 H221 H222
CONECT      N1     3 C17  C9   HN1
CONECT      C9     3 N1   C8   O1
CONECT      C8     3 C9   C7   N2
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C6   C4   H5
CONECT      N2     3 C8   C1   HN2
CONECT      O1     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT      HO4    1 O4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN2    1 N2
END   
HET    700             50
HETSYN     700 CP403700, (S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMI
HETSYN   2 700 NO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
HETNAM     700 [5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE
HETNAM   2 700 -3-CARBOXYLIC ACID
FORMUL      700    C22 H20 Cl1 N3 O4

RESIDUE   701     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C8   C6
CONECT      C8     4 C9  H8C1 H8C2 H8C3
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    701             53
HETNAM     701 (2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-
HETNAM   2 701 MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE
HETNAM   3 701 -1-SULFONAMIDE
FORMUL      701    C18 H24 Cl1 N3 O5 S2

RESIDUE   702     57
CONECT      OAA    1 SBF
CONECT      OAB    1 SBF
CONECT      OAC    2 SBF HOAC
CONECT      OAD    2 PBE HOAD
CONECT      OAE    2 PBE HOAE
CONECT      OAF    1 PBE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAM  HAH
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAJ    3 CAK  CAQ  HAJ
CONECT      CAK    3 CAJ  CAR  HAK
CONECT      CAL    3 CAO  CAP  HAL
CONECT      CAM    3 CAH  CAZ  HAM
CONECT      CAN    3 CAI  CAZ  HAN
CONECT      CAO    3 CAL  CAY  HAO
CONECT      CAP    3 CAL  CBA  HAP
CONECT      CAQ    3 CAJ  CBB  HAQ
CONECT      CAR    3 CAK  CBC  HAR
CONECT      CAS    3 CAY  CBA  HAS
CONECT      CAT    4 CAU  CAV  HAT HATA
CONECT      CAU    4 CAT  CAY  HAU HAUA
CONECT      CAV    4 CAT  CBD  HAV HAVA
CONECT      CAW    4 CAZ  CBB  HAW HAWA
CONECT      OAX    2 CBA  CBC
CONECT      CAY    3 CAO  CAS  CAU
CONECT      CAZ    3 CAM  CAN  CAW
CONECT      CBA    3 CAP  CAS  OAX
CONECT      CBB    3 CAQ  CAW  CBC
CONECT      CBC    3 CAR  OAX  CBB
CONECT      CBD    4 CAV  PBE  SBF  HBD
CONECT      PBE    4 OAD  OAE  OAF  CBD
CONECT      SBF    4 OAA  OAB  OAC  CBD
CONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBD    1 CBD
END   
HET    702             57
HETNAM     702 (1R)-4-[3-(2-benzylphenoxy)phenyl]-1-phosphonobutane-1-
HETNAM   2 702 sulfonic acid
FORMUL      702    C23 H25 O7 P1 S1

RESIDUE   703     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    3 C5   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  N15
CONECT      C14    3 C10  C13  H14
CONECT      N15    3 C13  C16  C18
CONECT      C16    3 N15  C17  C20
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N15  N19  S21
CONECT      N19    3 C18  C20  C23
CONECT      C20    3 C16  N19  O22
CONECT      S21    1 C18
CONECT      O22    1 C20
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    703             51
HETSYN     703 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-
HETSYN   2 703 5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZ
HETSYN   3 703 OL-7-ONE
HETNAM     703 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO
HETNAM   2 703 -4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-
HETNAM   3 703 ONE
FORMUL      703    C21 H20 N4 O4 S2

RESIDUE   705     70
CONECT      F30    1 C29
CONECT      C29    3 F30  C26  C28
CONECT      C26    3 C29  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  C22
CONECT      C22    3 C24  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C33  H23
CONECT      C33    3 C23  O34  C31
CONECT      O34    2 C33 HO34
CONECT      C31    3 C33  O32  C20
CONECT      O32    2 C31 HO32
CONECT      C20    3 C21  C31  C18
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C16 HN17
CONECT      C16    4 N17  C15  H16 H16A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C6   H14
CONECT      C6     4 C14  C4   O13  H6
CONECT      C4     4 C6   O5   C2   H4
CONECT      O5     2 C4   HO5
CONECT      C2     4 C4   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      O13    2 C6   C1
CONECT      C1     4 C2   O13  N10  H1
CONECT      N10    3 C1   C9   C11
CONECT      C9     3 N10  N8   H9
CONECT      C11    3 N10  N40  C12
CONECT      N40    2 C11  C39
CONECT      C39    3 N40  N38  H39
CONECT      N38    2 C39  C35
CONECT      C35    3 N38  C12  N7
CONECT      C12    3 C11  C35  N8
CONECT      N8     2 C9   C12
CONECT      N7     3 C35  C36  HN7
CONECT      C36    4 N7   C37  H36 H36A
CONECT      C37    4 C36  C41  H37 H37A
CONECT      C41    4 C37  H41 H41A H41B
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO32    1 O32
CONECT     HN17    1 N17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H39    1 C39
CONECT      HN7    1 N7
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    705             70
HETNAM     705 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminop
HETNAM   2 705 urin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2
HETNAM   3 705 ,3-dihydroxy-benzamide
FORMUL      705    C28 H29 F1 N6 O6

RESIDUE   706     51
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C1     4 C2   C3   C28  C25
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C28    4 C1   N27  H28 H28A
CONECT      N27    3 C28  C26 HN27
CONECT      C26    3 N27  C22  C25
CONECT      C22    3 C26  C13  H22
CONECT      C25    3 C1   C26  C23
CONECT      C23    3 C25  C24  H23
CONECT      C24    3 C23  C13  H24
CONECT      C13    3 C22  C24  N12
CONECT      N12    3 C13  C10 HN12
CONECT      C10    3 N12  O11  C8
CONECT      O11    1 C10
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 C8   N6   N14
CONECT      N14    3 C7   C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN12    1 N12
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    706             51
HETNAM     706 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-
HETNAM   2 706 4-ylmethyl)amino]pyridine-3-carboxamide
FORMUL      706    C22 H23 N5 O1

RESIDUE   708     65
CONECT     CL38    1 C37
CONECT      C37    3CL38  C25  C39
CONECT      C25    3 C37  C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C34  C31
CONECT      C34    3 C32  O36  O35
CONECT      O36    2 C34 HO36
CONECT      O35    1 C34
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C39    3 C37  C22  H39
CONECT      C22    3 C23  C39  O21
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  C19  H20 H20A
CONECT      C19    3 C20  C4   C7
CONECT      C4     3 C19  C2   O5
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C7     3 C19  N6   C8
CONECT      N6     2 C7   O5
CONECT      O5     2 C4   N6
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     4 C8   O10  C11  HS9
CONECT      O10    2 S9  HO10
CONECT      C11    3 S9   C17  C12
CONECT      C17    3 C11 CL18  C16
CONECT     CL18    1 C17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C11  C14 CL13
CONECT     CL13    1 C12
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT     HO36    1 O36
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H39    1 C39
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO10    1 O10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HS9    1 S9
END   
HET    708             65
HETNAM     708 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hyd
HETNAM   2 708 roxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxa
HETNAM   3 708 zol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
FORMUL      708    C29 H26 Cl3 N1 O5 S1

RESIDUE   709     41
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C4   N12  N13
CONECT      N12    3 C11 H121 H122
CONECT      N13    2 C11  H13
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C16  C21  C23
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 C21  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 O24
END   
HET    709             41
HETSYN     709 N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHY
HETSYN   2 709 LBENZAMIDE
HETNAM     709 N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-
HETNAM   2 709 BENZAMIDE
FORMUL      709    C19 H17 N3 O2

RESIDUE   70U     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C5M    4 C5   C8   H71  H72
CONECT      C8     3 C5M  O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   C9
CONECT      C9     4 O9   H91  H92  H93
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H1'    1 C1'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    70U             43
HETNAM     70U 5-(O-METHYLACETO)-2-THIO-2-DEOXY-URIDINE-5'-MONOPHOSPHA
HETNAM   2 70U TE
FORMUL      70U    C12 H17 N2 O10 P1 S1

RESIDUE   710     57
CONECT      C      3 C1   C3   H
CONECT      C1     3 C    C2   C24
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C2   C4   N
CONECT      N      3 C5   N6   HN
CONECT      N6     2 N    C7
CONECT      C7     3 C4   N6   C8
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C8   C12  HN9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N9   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  N18 H171 H172
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N18  C22 H231 H232
CONECT      C24    3 C1   C25  N28
CONECT      C25    3 C24  N26  C29
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  N28  H27
CONECT      N28    2 C24  N27
CONECT      C29    4 C25  O   H291 H292
CONECT      O      2 C29  HO
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO     1 O
END   
HET    710             57
HETNAM     710 (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZ
HETNAM   2 710 OL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL
FORMUL      710    C24 H25 N7 O1

RESIDUE   711     65
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN2A
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C28
CONECT      C21    3 N21  C22  N22
CONECT      C22    4 C21 H221 H222 H223
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 N21  C23  C27
CONECT      O      2 C26  C31
CONECT      C31    4 O    C32  C35  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N31 H331 H332
CONECT      N31    3 C33  C34  C36
CONECT      C34    4 N31  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      C36    3 N31  N32  C37
CONECT      N32    2 C36 HN32
CONECT      C37    4 C36 H371 H372 H373
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HN32    1 N32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    711             65
HETSYN     711 ZK-806711
HETNAM     711 7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BE
HETNAM   2 711 NZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      711    C27 H31 N6 O1 1+

RESIDUE   712     70
CONECT      C      4 N    C1   C3   C4
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 C    O    O2
CONECT      O      2 C1   C33
CONECT      O2     1 C1
CONECT      C3     4 C   H31A  H32  H33
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C9   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C5   C8   H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  N17
CONECT      N17    3 C16  S    C24
CONECT      C18    3 C12  N19  O20
CONECT      N19    3 C18  C25 HN19
CONECT      O20    1 C18
CONECT      S      4 N17  C21  O22  O23
CONECT      C21    4 S   H211 H212 H213
CONECT      O22    1 S
CONECT      O23    1 S
CONECT      C24    4 N17 H241 H242 H243
CONECT      C25    4 N19  C26  C32  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C30  H27
CONECT      C28    3 C29  C30  F
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C27  C28  H30
CONECT      C31    3 C26  C29  H31
CONECT      C32    4 C25 H321 H322 H323
CONECT      F      1 C28
CONECT      C33    4 O    C14 H331 H332
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    712             70
HETNAM     712 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[ME
HETNAM   2 712 THYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLA
HETNAM   3 712 LANINATE
FORMUL      712    C28 H32 F1 N3 O5 S1

RESIDUE   714     53
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O3   O2   C1
CONECT      O3     2 P1   HO3
CONECT      O2     1 P1
CONECT      C1     4 P1   P2   C2   H1
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C7   C3
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   O7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 N1   C4   H3
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    714             53
HETNAM     714 1-(2,2-diphosphonoethyl)-3-(octyloxy)pyridinium
FORMUL      714    C15 H28 N1 O7 P2 1+

RESIDUE   715     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F46
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C29
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C39
CONECT      C28    3 N27  C29  N41
CONECT      C29    4 N19  C28 H291 H292
CONECT      C39    3 N27  N40  C42
CONECT      N40    2 C39  N41
CONECT      N41    2 C28  N40
CONECT      C42    4 C39  F43  F44  F45
CONECT      F43    1 C42
CONECT      F44    1 C42
CONECT      F45    1 C42
CONECT      F46    1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    715             43
HETSYN     715 Sitagliptin
HETNAM     715 (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRI
HETNAM   2 715 AZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)
HETNAM   3 715 BUTAN-2-AMINE
FORMUL      715    C16 H15 F6 N5 O1

RESIDUE   716     61
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N2   C3   HY
CONECT      CZ     3 CX   N10  S13
CONECT      OX     1 CX
CONECT      N2     3 CY   C16  HN2
CONECT      C3     4 CY   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   N9
CONECT      N8     3 C7  HN81 HN82
CONECT      N9     2 C7   HN9
CONECT      N10    2 CZ   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 CZ   C12
CONECT      N14    3 C15  C21  H14
CONECT      C15    4 N14  C16  C18  H15
CONECT      C16    3 N2   C15  O17
CONECT      O17    1 C16
CONECT      C18    4 C15  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 N14  C22  O23
CONECT      C22    3 C21  O24  C25
CONECT      O23    1 C21
CONECT      O24    1 C22
CONECT      C25    3 C22  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL31
CONECT      C30    3 C25  C29  H30
CONECT     CL31    1 C29
CONECT      HY     1 CY
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    716             61
HETNAM     716 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUAN
HETNAM   2 716 IDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMID
HETNAM   3 716 E
FORMUL      716    C22 H27 Cl1 N6 O4 S1

RESIDUE   717     16
CONECT      C1     3 N2   C5   C9
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   S8
CONECT      N4     3 C3   C5   C6
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 N4   C7   H6
CONECT      C7     3 C6   S8   H7
CONECT      S8     2 C3   C7
CONECT      C9     4 C1   O10  H9   H9A
CONECT      O10    2 C9  HO10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO10    1 O10
END   
HET    717             16
HETNAM     717 imidazo[2,1-b][1,3]thiazol-6-ylmethanol
FORMUL      717    C6 H6 N2 O1 S1

RESIDUE   719     68
CONECT      N1     3 C2   C3   C8
CONECT      C2     4 N1   C6   O9   H2
CONECT      C3     3 N1   C4   N15
CONECT      C4     3 C3   N5   C19
CONECT      N5     2 C4   C8
CONECT      C6     4 C2   C10  O25  H6
CONECT      C7     3 C11  C12  C14
CONECT      C8     3 N1   N5   H8
CONECT      O9     2 C2   C13
CONECT      C10    4 C6   C13  O30  H10
CONECT      C11    3 C7   C17  O31
CONECT      C12    3 C7   C16  H12
CONECT      C13    4 O9   C10  C23  H13
CONECT      C14    3 C7   O24  N26
CONECT      N15    2 C3   C21
CONECT      C16    3 C12  C18  C22
CONECT      C17    3 C11  C18  O32
CONECT      C18    3 C16  C17  H18
CONECT      C19    3 C4   N20  N38
CONECT      N20    2 C19  C21
CONECT      C21    3 N15  N20  H21
CONECT      C22    3 C16  C28  C29
CONECT      C23    3 C13  C27  H23
CONECT      O24    1 C14
CONECT      O25    2 C6  HO25
CONECT      N26    3 C14  C37 HN26
CONECT      C27    3 C23  C37  H27
CONECT      C28    3 C22  C34  H28
CONECT      C29    3 C22  C35  H29
CONECT      O30    2 C10 HO30
CONECT      O31    2 C11 HO31
CONECT      O32    2 C17 HO32
CONECT      C33    3 C34  C35  F36
CONECT      C34    3 C28  C33  H34
CONECT      C35    3 C29  C33  H35
CONECT      F36    1 C33
CONECT      C37    4 N26  C27  H37 H37A
CONECT      N38    3 C19  C39 HN38
CONECT      C39    4 N38  CA   H39 H39A
CONECT      CA     4 C39  OB   HA   HAA
CONECT      OB     2 CA   HOB
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HOB    1 OB
END   
HET    719             68
HETNAM     719 N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyet
HETNAM   2 719 hylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluor
HETNAM   3 719 ophenyl)-2,3-dihydroxy-benzamide
FORMUL      719    C27 H27 F1 N6 O7

RESIDUE   720     38
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CH  HAC1 HAC2
CONECT      CG     3 N2   N1   HG
CONECT      CE1    4 CZ  HE11 HE12 HE13
CONECT      CE2    4 CZ   N1  HE21 HE22
CONECT      CZ     4 CE1  CE2 HZC1 HZC2
CONECT      CH     4 CA   CM  HHC1 HHC2
CONECT      CM     4 CH   CA2 HMC1 HMC2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  N2
CONECT      CD3    3 CG2  N1   HD3
CONECT      N2     2 CG   CG2
CONECT      C      3 CA2  O    OXT
CONECT      N1     3 CG   CE2  CD3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HHC1    1 CH
CONECT     HHC2    1 CH
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HZC1    1 CZ
CONECT     HZC2    1 CZ
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT      HG     1 CG
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HXT    1 OXT
END   
HET    720             38
HETNAM     720 (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTA
HETNAM   2 720 NOIC ACID
FORMUL      720    C12 H21 N3 O2

RESIDUE   721     41
CONECT      O6     1 P2
CONECT      P2     4 O6   O5   O4   C1
CONECT      O5     2 P2   HO5
CONECT      O4     2 P2   HO4
CONECT      C1     4 P2   P1   C2   H1
CONECT      P1     4 C1   O3   O2   O1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      O1     2 P1   HO1
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   C7
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C5   C7   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    721             41
HETNAM     721 3-butoxy-1-(2,2-diphosphonoethyl)pyridinium
FORMUL      721    C11 H20 N1 O7 P2 1+

RESIDUE   722     50
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O3   O2   C1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      C1     4 P1   P2   C2   H1
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     2 P2   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C7   C3
CONECT      C7     3 N1   C6   H7
CONECT      C6     3 C7   C5   O7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 N1   C4   H3
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    722             50
HETNAM     722 1-(2,2-diphosphonoethyl)-3-(heptyloxy)pyridinium
FORMUL      722    C14 H26 N1 O7 P2 1+

RESIDUE   723     34
CONECT      N      3 C6   C7   HN
CONECT      CL     1 C14
CONECT      C1     3 C2   C3   C7
CONECT      O1     1 C7
CONECT      C2     4 C1   C17  H2   H2A
CONECT      O2     2 C17  HO2
CONECT      C3     3 C1   C4   C5
CONECT      O3     1 C17
CONECT      C4     3 C3   C8   C12
CONECT      C5     3 C3   C6   C13
CONECT      C6     3 N    C5   C16
CONECT      C7     3 N    C1   O1
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 CL   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C6   C15  H16
CONECT      C17    3 C2   O2   O3
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    723             34
HETNAM     723 (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)aceti
HETNAM   2 723 c acid
FORMUL      723    C17 H12 Cl1 N1 O3

RESIDUE   724     35
CONECT      N1     3 N2   C3   C12
CONECT      N2     3 N1   C14  HN2
CONECT      C3     3 N1   C13  O19
CONECT      N4     3 C5   C8   HN4
CONECT      C5     3 N4   C6   O10
CONECT      C6     4 C5   N7   C11  C12
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N4   N7   O9
CONECT      O9     1 C8
CONECT      O10    1 C5
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    4 N1   C6   H12 H12A
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C13  C17  H18
CONECT      O19    1 C3
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    724             35
HETSYN     724 5-[(1,3-DIHYDRO-5-METHOXY-3-OXO-2H-INDAZOL-2-YL)METHYL]
HETSYN   2 724 -5-METHYL-2,4-IMIDAZOLIDINEDIONE
HETNAM     724 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me
HETNAM   2 724 thyl]-5-methylimidazolidine-2,4-dione
FORMUL      724    C13 H14 N4 O4

RESIDUE   727     42
CONECT      N1     3 N2   C3   C12
CONECT      N2     3 N1   C14  HN2
CONECT      C3     3 N1   C13  O19
CONECT      N4     3 C5   C8   HN4
CONECT      C5     3 N4   C6   O10
CONECT      C6     4 C5   N7   C11  C12
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N4   N7   O9
CONECT      O9     1 C8
CONECT      O10    1 C5
CONECT      C11    3 C6   C22  C26
CONECT      C12    4 N1   C6   H12 H12A
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C13  C17  H18
CONECT      O19    1 C3
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C22    3 C11  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C11  C25  H26
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    727             42
HETNAM     727 (5R)-5-[(5-methoxy-3-oxo-1,3-dihydro-2H-indazol-2-yl)me
HETNAM   2 727 thyl]-5-phenylimidazolidine-2,4-dione
FORMUL      727    C18 H16 N4 O4

RESIDUE   72X     81
CONECT      C1     4 O2   C3   C15  C48
CONECT      O2     2 C1   HO2
CONECT      C3     3 C1   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   CL1
CONECT      C8     3 C6   C7   H8
CONECT      C15    4 C1   C18  H15 H15A
CONECT      C18    4 C15  C21  H18 H18A
CONECT      C21    4 C18  C24  H21 H21A
CONECT      C24    4 C21  O27  H24 H24A
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C32    4 C33  C34  N42  H32
CONECT      C33    4 C32  N35  H33 H33A
CONECT      C34    4 C32  C36  H34 H34A
CONECT      N35    3 C33  C51 HN35
CONECT      C36    4 C34  C37  C40  H36
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C41  H39 H39A
CONECT      C40    4 C36  C41  H40 H40A
CONECT      C41    4 C39  C40  H41 H41A
CONECT      N42    3 C32  C43 HN42
CONECT      C43    3 N42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C49  C50
CONECT      C46    4 C47  C50  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C1   C47  C49  H48
CONECT      C49    4 N45  C48  H49 H49A
CONECT      C50    4 N45  C46  H50 H50A
CONECT      C51    4 N35  H51 H51A H51B
CONECT      CL1    1 C7
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     HN42    1 N42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
END   
HET    72X             81
HETNAM     72X (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypent
HETNAM   2 72X yl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}p
HETNAM   3 72X iperidine-1-carboxamide
FORMUL      72X    C28 H46 Cl1 N3 O3

RESIDUE   730     74
CONECT      S1     4 O39  O38  N12  C2
CONECT      O39    1 S1
CONECT      O38    1 S1
CONECT      N12    3 S1   C13 HN12
CONECT      C13    4 N12  C24  C14  H13
CONECT      C24    3 C13  N26  O25
CONECT      N26    3 C24  C31  C27
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C32  C28  H29
CONECT      C32    4 C29  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N37  N36
CONECT      N37    2 C35 HN37
CONECT      N36    3 C35 H361 H362
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 N26  C28 H271 H272
CONECT      O25    1 C24
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C21  C18
CONECT      C21    3 C19  N23  N22
CONECT      N23    2 C21 HN23
CONECT      N22    3 C21 H221 H222
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C11  C4
CONECT      C11    3 C5   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C4   H8
CONECT      C4     3 C5   C8   C3
CONECT      C3     3 C2   C4   H3
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN34    1 N34
CONECT     HN37    1 N37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
END   
HET    730             74
HETNAM     730 (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTH
HETNAM   2 730 ALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
FORMUL      730    C28 H35 N7 O3 S1

RESIDUE   732     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C9   O12
CONECT      CL8    1 C5
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C7   C11
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    4 N15  C17  C18  H16
CONECT      C17    4 C16  C22  C26  H17
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21 H221
CONECT      C21    4 N20  H21 H21A H231
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C17  C25  H26 H26A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H221    1 N20
CONECT     H231    1 C21
END   
HET    732             49
HETNAM     732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)
HETNAM   2 732 -2-oxoethyl]furan-2-carboxamide
FORMUL      732    C20 H23 Cl1 N2 O3

RESIDUE   734     39
CONECT      CAA    3 CAK  CAP  HAA
CONECT      CAB    3 CAC  CAL  OAX
CONECT      CAC    3 CAB  CAD  CAM
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAG CLAY
CONECT      CAF    3 CAM  CAQ  OAW
CONECT      CAG    3 CAE  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  NAV  HAJ
CONECT      CAK    3 CAA  CAN  HAK
CONECT      CAL    3 CAB  CAG  NAV
CONECT      CAM    4 CAC  CAF  NAT  HAM
CONECT      CAN    3 CAK  NAU  HAN
CONECT      CAO    3 CAP  NAT  NAU
CONECT      CAP    3 CAA  CAO  HAP
CONECT      CAQ    3 CAF  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  OAW  HAS
CONECT      NAT    3 CAM  CAO HNAT
CONECT      NAU    2 CAN  CAO
CONECT      NAV    2 CAJ  CAL
CONECT      OAW    2 CAF  CAS
CONECT      OAX    2 CAB HOAX
CONECT     CLAY    1 CAE
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAT    1 NAT
CONECT     HOAX    1 OAX
END   
HET    734             39
HETNAM     734 5-chloro-7-[(R)-furan-2-yl(pyridin-2-ylamino)methyl]qui
HETNAM   2 734 nolin-8-ol
FORMUL      734    C19 H14 Cl1 N3 O2

RESIDUE   735     54
CONECT      C1     4 C2   H34  H35  H36
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   C24
CONECT      S5     2 C4   C6
CONECT      C6     3 C2   S5   C7
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  H41
CONECT      C10    4 N9   C11  H42  H43
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H46
CONECT      C14    3 C13  O15  C22
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17  C18  C19
CONECT      C17    4 C16  H48  H49  H50
CONECT      C18    4 C16  H51  H52  H53
CONECT      C19    3 C16  O20  O21
CONECT      O20    2 C19  H54
CONECT      O21    1 C19
CONECT      C22    3 C14  C23  H45
CONECT      C23    3 C11  C22  H44
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H40
CONECT      C26    3 C25  C27  H39
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H38
CONECT      C29    3 C24  C28  H37
CONECT      C30    4 C27  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C1
CONECT      H37    1 C29
CONECT      H38    1 C28
CONECT      H39    1 C26
CONECT      H40    1 C25
CONECT      H41    1 N9
CONECT      H42    1 C10
CONECT      H43    1 C10
CONECT      H44    1 C23
CONECT      H45    1 C22
CONECT      H46    1 C13
CONECT      H47    1 C12
CONECT      H48    1 C17
CONECT      H49    1 C17
CONECT      H50    1 C17
CONECT      H51    1 C18
CONECT      H52    1 C18
CONECT      H53    1 C18
CONECT      H54    1 O20
END   
HET    735             54
HETNAM     735 2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL
HETNAM   2 735 ]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPAN
HETNAM   3 735 OIC ACID
FORMUL      735    C23 H21 F3 N2 O4 S1

RESIDUE   736     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   C10  C24  H9
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C4   C12  H13
CONECT      C18    3 C10  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21 CL40
CONECT      C21    3 C11  C20  H21
CONECT      C24    4 C9   C25  C29  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  S1
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C24  C28 H291 H292
CONECT     CL40    1 C20
CONECT      S1     4 N27  O1   C15  O2
CONECT      N1     3 C12  C2   C7
CONECT      C2     4 N1   C8  H21A  H22
CONECT      C7     4 N1   C14  H71  H72
CONECT      C8     4 C2   N3   H81  H82
CONECT      C14    4 C7   N3  H141 H142
CONECT      N3     3 C8   C14  HN3
CONECT      O1     1 S1
CONECT      C15    4 S1  H151 H152 H153
CONECT      O2     1 S1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    736             61
HETNAM     736 (11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-
HETNAM   2 736 PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE
FORMUL      736    C24 H29 Cl1 N4 O2 S1

RESIDUE   737     78
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   N05  C06  HY
CONECT      CZ     3 CX   N31  S34
CONECT      OX     1 CX
CONECT      N05    3 CY   C13  H05
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      C13    3 N05  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N16 H151 H152
CONECT      N16    3 C15  C17  C21
CONECT      C17    3 N16  N18  C23
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  N22
CONECT      C21    3 N16  C20  O30
CONECT      N22    3 C20  C35  H22
CONECT      C23    3 C17  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C27 H291 H292 H293
CONECT      O30    1 C21
CONECT      N31    2 CZ   C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C32  S34  H33
CONECT      S34    2 CZ   C33
CONECT      C35    4 N22  C36 H351 H352
CONECT      C36    3 C35  C37  C45
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  N44  H43
CONECT      N44    2 C43  C45
CONECT      C45    3 C36  C40  N44
CONECT      HY     1 CY
CONECT      H05    1 N05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    737             78
HETNAM     737 N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-2-{6-OXO-
HETNAM   2 737 5-[(QUINOLIN-8-YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-
HETNAM   3 737 1-YL}-ACETAMIDE
FORMUL      737    C32 H33 N9 O3 S1

RESIDUE   738     34
CONECT      F19    1 C16
CONECT      C16    3 F19  C18  C14
CONECT      C18    3 C16  C21  H18
CONECT      C21    3 C18  C20  H21
CONECT      C20    3 C21  C17  H20
CONECT      C17    3 C20  C14  H17
CONECT      C14    3 C16  C17  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5  HN10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C8   C1
CONECT      C8     4 C3   C12  H81  H82
CONECT      C12    4 C8   C9  H121 H122
CONECT      C9     4 C12  C4   H91  H92
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     3 C2   C3   C4
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT     HN10    1 N10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    738             34
HETNAM     738 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluo
HETNAM   2 738 robenzamide
FORMUL      738    C16 H13 F1 N2 O1 S1

RESIDUE   739     73
CONECT      CBC    4 SCC  CAC HBC1 HBC2
CONECT      SCC    2 CBC  HCC
CONECT      CC     4 CAC  NI  HCC1 HCC2
CONECT      NC     3 CAC HNC1 HNC2
CONECT      CAC    4 CBC  CC   NC   HAC
CONECT      NI     3 CC   CAI  HNI
CONECT      CAI    4 NI   CBI  CI   HAI
CONECT      CBI    4 CAI  CCI  CDI  HBI
CONECT      CCI    4 CBI HCI1 HCI2 HCI3
CONECT      CDI    4 CBI  CEI HDI1 HDI2
CONECT      CEI    4 CDI HEI1 HEI2 HEI3
CONECT      CI     4 CAI  O'F  HI1  HI2
CONECT      O'F    2 CI   CAF
CONECT      CAF    4 O'F  CBF  CF   HAF
CONECT      CBF    4 CAF  CCF HBF1 HBF2
CONECT      CCF    3 CBF  CDF  CEF
CONECT      CDF    3 CCF  CFF  HDF
CONECT      CEF    3 CCF  CGF  HEF
CONECT      CFF    3 CDF  CHF  HFF
CONECT      CGF    3 CEF  CHF  HGF
CONECT      CHF    3 CFF  CGF  HHF
CONECT      CF     3 CAF  OF   NM
CONECT      OF     1 CF
CONECT      NM     3 CF   CAM  HNM
CONECT      CAM    4 NM   CBM  CM   HAM
CONECT      CBM    4 CAM  CCM HBM1 HBM2
CONECT      CCM    4 CBM  SDM HCM1 HCM2
CONECT      SDM    4 CCM  ODM  OEM  CEM
CONECT      ODM    1 SDM
CONECT      OEM    1 SDM
CONECT      CEM    4 SDM HEM1 HEM2 HEM3
CONECT      CM     3 CAM  O    OXT
CONECT      O      2 CM   HO
CONECT      OXT    1 CM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HCC    1 SCC
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HNC1    1 NC
CONECT     HNC2    1 NC
CONECT      HAC    1 CAC
CONECT      HNI    1 NI
CONECT      HAI    1 CAI
CONECT      HBI    1 CBI
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCI3    1 CCI
CONECT     HDI1    1 CDI
CONECT     HDI2    1 CDI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
CONECT     HEI3    1 CEI
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HDF    1 CDF
CONECT      HEF    1 CEF
CONECT      HFF    1 CFF
CONECT      HGF    1 CGF
CONECT      HHF    1 CHF
CONECT      HNM    1 NM
CONECT      HAM    1 CAM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT      HO     1 O
END   
HET    739             73
HETSYN     739 L-739,750
HETNAM     739 2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METH
HETNAM   2 739 YL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE
FORMUL      739    C23 H39 N3 O6 S2

RESIDUE   73B     54
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   N2   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   N1   C11  H7
CONECT      N1     3 C4   C5   H8
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C5   C9   H12
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H13
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  N2
CONECT      N2     3 C2   C16  C17
CONECT      C17    3 N2   C18  O1
CONECT      C18    4 C17  H16  H17  H18
CONECT      O1     1 C17
CONECT      C19    3 C13  C20  C24
CONECT      C20    3 C19  C21  H19
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C19  C23  H22
CONECT      C25    3 C22  O2   O3
CONECT      O2     1 C25
CONECT      O3     2 C25  H23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C23
CONECT      H22    1 C24
CONECT      H23    1 O3
END   
HET    73B             54
HETNAM     73B 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-
HETNAM   2 73B 1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid
FORMUL      73B    C25 H23 Cl1 N2 O3

RESIDUE   73Q     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   N1   C12
CONECT      N1     2 C2   N2
CONECT      N2     3 N1   C3   C4
CONECT      C3     4 N2   H31  H32  H33
CONECT      C4     3 N2   N3   C12
CONECT      N3     3 C4   O1   C5
CONECT      O1     2 N3   HO1
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   CL   C9
CONECT      CL     1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O2   C12
CONECT      O2     1 C11
CONECT      C12    3 C2   C4   C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    73Q             28
HETNAM     73Q 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO
HETNAM   2 73Q [3,4-B]QUINOLIN-4-ONE
FORMUL      73Q    C12 H10 Cl1 N3 O2

RESIDUE   73V     69
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C10    3 C15  C11  C9
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C9     4 C10  O7   H91  H92
CONECT      O1     2 C3   C2
CONECT      C3     4 O1   C4   C2   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      C2     4 O1   C3   C16  H2
CONECT      C16    3 N3   C2   O2
CONECT      O2     1 C16
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C20  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C20    4 C5   C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22 H231 H232 H233
CONECT      N2     3 C6   C7   C24
CONECT      C7     4 N2   C8   C26  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C9   C8
CONECT      O6     1 C8
CONECT      C26    4 C7   C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N2   C25 H241 H242
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H7     1 C7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    73V             69
HETSYN     73V CA073, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 73V L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     73V BENZYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 73V }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      73V    C25 H35 N3 O6

RESIDUE   740     59
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     3 C7   N9   O24
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   N11  C18
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  H12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C10  C13  C17
CONECT      N19    3 C16  C22  S1
CONECT      C22    4 N19  C9  H221 H222
CONECT      O24    1 C8
CONECT      C9     4 C22  C12  H91  H92
CONECT      S1     4 N19  C12  O2   O3
CONECT      C12    4 C9   S1  H121 H122
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C11    4 N1   C23 H111 H112
CONECT      N1     3 C1   C11  C19
CONECT      C19    4 N1   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C23 H211 H212
CONECT      C23    4 C11  C21 H231 H232
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN9    1 N9
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    740             59
HETNAM     740 N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-
HETNAM   2 740 2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
FORMUL      740    C23 H27 N5 O3 S1

RESIDUE   741     67
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C32
CONECT      C10    3 C5   C9   N17
CONECT      O11    2 C1   C16
CONECT      O12    2 C2   C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N34  H15 H15A
CONECT      C16    4 O11  H16 H16A H16B
CONECT      N17    3 C10  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  S25
CONECT      C22    3 C21  C23 CL24
CONECT      C23    3 C18  C22  H23
CONECT     CL24    1 C22
CONECT      S25    2 C21  C26
CONECT      C26    3 S25  N27  N30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C26  C29  C31
CONECT      C31    4 N30  H31 H31A H31B
CONECT      C32    2 C9   N33
CONECT      N33    1 C32
CONECT      N34    3 C15  C35  C36
CONECT      C35    4 N34  C37  H35 H35A
CONECT      C36    4 N34  H36 H36A H36B
CONECT      C37    4 C35  O38  H37 H37A
CONECT      O38    2 C37 HO38
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO38    1 O38
END   
HET    741             67
HETNAM     741 4-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanyl-phenyl]a
HETNAM   2 741 mino]-7-[3-(2-hydroxyethyl-methyl-amino)propoxy]-6-meth
HETNAM   3 741 oxy-quinoline-3-carbonitrile
FORMUL      741    C27 H29 Cl1 N6 O3 S1

RESIDUE   742     63
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  PAY HAT1 HAT2
CONECT      PAY    4 CAT  CAB  CAC  CAU
CONECT      CAB    4 PAY HAB1 HAB2 HAB3
CONECT      CAC    4 PAY HAC1 HAC2 HAC3
CONECT      CAU    4 PAY  CAV HAU1 HAU2
CONECT      CAV    4 CAU  PAX  PAW  HAV
CONECT      PAX    4 CAV  OAH  OAI  OAE
CONECT      OAH    2 PAX HOAH
CONECT      OAI    2 PAX HOAI
CONECT      OAE    1 PAX
CONECT      PAW    4 CAV  OAF  OAG  OAD
CONECT      OAF    1 PAW
CONECT      OAG    2 PAW HOAG
CONECT      OAD    2 PAW HOAD
xxCONECT     HOAH    1 OAH
xxCONECT     HOAI    1 OAI
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAD    1 OAD
END   
HET    742             63
HETNAM     742 (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM
FORMUL      742    C16 H38 O6 P3 1+

RESIDUE   743     59
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10  O14  H13 H13A
CONECT      O14    2 C13  N15
CONECT      N15    2 O14  C16
CONECT      C16    3 N15  C17  C26
CONECT      C17    4 C16  C18  C22  H17
CONECT      C18    3 C17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21  C24  C25
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C17  C21  O22
CONECT      O22    1 C22
CONECT      C23    2 C19  N23
CONECT      N23    1 C23
CONECT      C24    4 C20  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C16  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    743             59
HETNAM     743 (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]buta
HETNAM   2 743 nimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
FORMUL      743    C26 H27 F1 N2 O3

RESIDUE   744     46
CONECT      C1     4 C2   C6   H8   H1
CONECT      C2     4 C1   C3   H2   H10
CONECT      C3     4 C2   C4   N11  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C1   C5   H7   H6
CONECT      C7     3 C8   N11  O15
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C3   C7   C10
CONECT      C12    3 C9   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C15    3 N13  C20  C16
CONECT      C20    3 C15  C23  C19
CONECT      C23    4 C20 H231 H232 H233
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  CL1  C16
CONECT      CL1    1 C17
CONECT      C16    3 C15  C17  H16
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H7     1 C6
CONECT      H6     1 C6
CONECT      H8     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C2
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    744             46
HETNAM     744 (3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRR
HETNAM   2 744 OLIDINE-3-CARBOXAMIDE
FORMUL      744    C18 H23 Cl1 N2 O2

RESIDUE   745     40
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  H13
CONECT      C17    3 C12  N18  N19
CONECT      N18    2 C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      C23    4 C1   C24  C7   H23
CONECT      C24    4 C23  C25  C7   H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C7     4 C23  C24  H71  H72
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    745             40
HETNAM     745 TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDI
HETNAM   2 745 NE
FORMUL      745    C20 H18 N2

RESIDUE   746     80
CONECT      C1     3 C2   C9   C11
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   C5   N19
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C1   C7   H9
CONECT      C11    3 C1   N12  C17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N47
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C60
CONECT      C17    3 C11  N16  H17
CONECT      N19    3 C4   C21 HN19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C31
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C23  C29  H31
CONECT      C33    4 C28  C34  C38  C42
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C38    4 C33  H38 H38A H38B
CONECT      C42    4 C33  H42 H42A H42B
CONECT      C46    3 N47  C48  C52
CONECT      N47    3 C13  C46 HN47
CONECT      C48    3 C46  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  C71
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C46  C51  H52
CONECT      C60    4 N16  H60 H60A H60B
CONECT      C71    3 C50  O72  N83
CONECT      O72    1 C71
CONECT      C81    4 C82  O86  H81 H81A
CONECT      C82    4 C81  N83  H82 H82A
CONECT      N83    3 C71  C82  C84
CONECT      C84    4 N83  C85  H84 H84A
CONECT      C85    4 C84  O86  H85 H85A
CONECT      O86    2 C81  C85
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT     HN47    1 N47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     H60B    1 C60
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT     H85A    1 C85
END   
HET    746             80
HETSYN     746 CGI1746
HETNAM     746 4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4
HETNAM   2 746 -ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl
HETNAM   3 746 )phenyl]benzamide
FORMUL      746    C34 H37 N5 O4

RESIDUE   749     67
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      CAD    4 CAX  HAD HADA HADB
CONECT      CAE    4 CAY  HAE HAEA HAEB
CONECT      CAF    4 CAZ  HAF HAFA HAFB
CONECT      OAG    1 PBB
CONECT      OAH    2 PBC HOAH
CONECT      OAI    2 PBB HOAI
CONECT      OAJ    2 PBB HOAJ
CONECT      OAK    1 PBC
CONECT      OAL    2 PBC HOAL
CONECT      CAM    3 CAQ  CAW  HAM
CONECT      CAN    3 CAR  CAX  HAN
CONECT      CAO    3 CAS  CAY  HAO
CONECT      CAP    3 CAT  CAZ  HAP
CONECT      CAQ    4 CAM  CAU  HAQ HAQA
CONECT      CAR    4 CAN  CAV  HAR HARA
CONECT      CAS    4 CAO  CBA  HAS HASA
CONECT      CAT    4 CAP  CBA  HAT HATA
CONECT      CAU    4 CAQ  CAY  HAU HAUA
CONECT      CAV    4 CAR  CAZ  HAV HAVA
CONECT      CAW    3 CAA  CAB  CAM
CONECT      CAX    3 CAC  CAD  CAN
CONECT      CAY    3 CAE  CAO  CAU
CONECT      CAZ    3 CAF  CAP  CAV
CONECT      CBA    4 CAS  CAT  PBB  PBC
CONECT      PBB    4 OAG  OAI  OAJ  CBA
CONECT      PBC    4 OAH  OAK  OAL  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
xxCONECT     HOAH    1 OAH
xxCONECT     HOAI    1 OAI
xxCONECT     HOAJ    1 OAJ
xxCONECT     HOAL    1 OAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    749             67
HETNAM     749 [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetr
HETNAM   2 749 aene-9,9-diyl]bis(phosphonic acid)
FORMUL      749    C21 H38 O6 P2

RESIDUE   74A     87
CONECT      C1     3 N1   O1   C15
CONECT      F1     1 C17
CONECT      N1     3 C1   C9   C22
CONECT      O1     1 C1
CONECT      C2     3 C3   C10  C13
CONECT      F2     1 C18
CONECT      N2     3 C4   C6   HN2
CONECT      O2     1 C3
CONECT      C3     3 C2   O2   N4
CONECT      N3     3 C5   C23  HN3
CONECT      O3     1 C4
CONECT      C4     3 N2   O3   C7
CONECT      N4     3 C3   C24  C25
CONECT      O4     2 C8   HO4
CONECT      C5     4 N3   C8   C9   H5
CONECT      C6     4 N2   C8   C12  H6
CONECT      C7     3 C4   C10  C14
CONECT      C8     4 O4   C5   C6   H8
CONECT      C9     4 N1   C5   H9   H9A
CONECT      C10    3 C2   C7   H10
CONECT      C11    3 C12  C20  C21
CONECT      C12    4 C6   C11  H12 H12A
CONECT      C13    3 C2   C19  H13
CONECT      C14    3 C7   C19  H14
CONECT      C15    3 C1   C26  C27
CONECT      C16    3 C17  C18  H16
CONECT      C17    3 F1   C16  C20
CONECT      C18    3 F2   C16  C21
CONECT      C19    3 C13  C14  C28
CONECT      C20    3 C11  C17  H20
CONECT      C21    3 C11  C18  H21
CONECT      C22    4 N1   C23  H22 H22A
CONECT      C23    4 N3   C22  H23 H23A
CONECT      C24    4 N4   C29  H24 H24A
CONECT      C25    4 N4   C30  H25 H25A
CONECT      C26    3 C15  C34  H26
CONECT      C27    3 C15  C33  H27
CONECT      C28    4 C19  H28 H28A H28B
CONECT      C29    4 C24  C31  H29 H29A
CONECT      C30    4 C25  C32  H30 H30A
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C33    3 C27  C35  H33
CONECT      C34    3 C26  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    74A             87
HETNAM     74A N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-
HETNAM   2 74A (phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr
HETNAM   3 74A opylbenzene-1,3-dicarboxamide
FORMUL      74A    C35 H42 F2 N4 O4

RESIDUE   74M     59
CONECT      C2     4 O1   C3   C10  H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C14  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C14    4 C5   C16  C15  H14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C15    4 C14 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      N2     3 C6   C7   C18
CONECT      C7     4 N2   C8   C20  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     1 C8
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 N2   C19 H181 H182
CONECT      O7     2 C8   C9
CONECT      C9     4 O7   H91  H92  H93
CONECT      N3     3 C11  C10  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C10    3 C2   N3   O2
CONECT      O2     1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    74M             59
HETSYN     74M CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL
HETSYN   2 74M )-L-ISOLEUCYL-L-PROLINE METHYL ESTER
HETNAM     74M METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 74M }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      74M    C19 H31 N3 O6

RESIDUE   74T    105
CONECT      N1     2 C2   C22
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   S23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      C22    3 N1   S23  N24
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      S23    2 C3   C22
CONECT      C24    4 O23  C25  C31  H24
CONECT      N24    3 C22  C42 HN24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C42    4 N24  C43  C47  H42
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  N45  H44 H44A
CONECT      N45    3 C44  C46  C48
CONECT      C46    4 N45  C47  H46 H46A
CONECT      C47    4 C42  C46  H47 H47A
CONECT      C48    4 N45  C49  C52  H48
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C48  C51  H52 H52A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
END   
HET    74T            105
HETSYN     74T TMC310911
HETNAM     74T (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-
HETNAM   2 74T [({2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothia
HETNAM   3 74T zol-6-yl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-ph
HETNAM   4 74T enylbutan-2-yl}carbamate
FORMUL      74T    C38 H53 N5 O7 S2

RESIDUE   74W     49
CONECT      OAC    1 CAZ
CONECT      CAZ    3 OAC  NAR  NBD
CONECT      NAR    3 CAZ  CAY  HAR
CONECT      CAY    3 NAR  OAB  CAU
CONECT      OAB    1 CAY
CONECT      CAU    3 CAY  CAA  CAM
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAM    3 CAU  NBD  HAM
CONECT      NBD    3 CAZ  CAM  CBC
CONECT      CBC    4 NBD  OAS  CAO  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CAO    4 CBC  CBA HAO1 HAO2
CONECT      CBA    4 CAO  OAD  CBB  HBA
CONECT      OAD    2 CBA  HAD
CONECT      CBB    4 OAS  CBA  CAN  HBB
CONECT      CAN    4 CBB  NAP HAN1 HAN2
CONECT      NAP    3 CAN  CAT  HAP
CONECT      CAT    3 NAP  SAE  NAQ
CONECT      SAE    1 CAT
CONECT      NAQ    3 CAT  CAV  HAQ
CONECT      CAV    3 NAQ  CAL  CAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAW    3 CAK  CL   CAX
CONECT      CL     1 CAW
CONECT      CAX    3 CAL  CAW  CBE
CONECT      CBE    4 CAX  FAF  FAG  FAH
CONECT      FAF    1 CBE
CONECT      FAG    1 CBE
CONECT      FAH    1 CBE
CONECT      HAR    1 NAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAQ    1 NAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    74W             49
HETSYN     74W (THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE
HETNAM     74W 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5
HETNAM   2 74W -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid
HETNAM   3 74W anyl-oxolan-2-yl]methyl]thiourea
FORMUL      74W    C18 H18 Cl1 F3 N4 O4 S1

RESIDUE   74X     49
CONECT      OAC    1 CAZ
CONECT      CAZ    3 OAC  NAR  NBD
CONECT      NAR    3 CAZ  CAY  HAR
CONECT      CAY    3 NAR  OAB  CAU
CONECT      OAB    1 CAY
CONECT      CAU    3 CAY  CAA  CAM
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAM    3 CAU  NBD  HAM
CONECT      NBD    3 CAZ  CAM  CBC
CONECT      CBC    4 NBD  OAS  CAO  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CAO    4 CBC  CBA HAO1 HAO2
CONECT      CBA    4 CAO  OAD  CBB  HBA
CONECT      OAD    2 CBA  HAD
CONECT      CBB    4 OAS  CBA  CAN  HBB
CONECT      CAN    4 CBB  NAP HAN1 HAN2
CONECT      NAP    3 CAN  CAT  HAP
CONECT      CAT    3 NAP  SAE  NAQ
CONECT      SAE    1 CAT
CONECT      NAQ    3 CAT  CAV  HAQ
CONECT      CAV    3 NAQ  CAL  CAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAW    3 CAK  CLA  CAX
CONECT      CLA    1 CAW
CONECT      CAX    3 CAL  CAW  CBE
CONECT      CBE    4 CAX  FAG  FAH  FAF
CONECT      FAG    1 CBE
CONECT      FAH    1 CBE
CONECT      FAF    1 CBE
CONECT      HAR    1 NAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAQ    1 NAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    74X             49
HETSYN     74X (THIO)UREA-ALPHA-DEOXYTHYMIDINE DERIVATIVE
HETNAM     74X 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5
HETNAM   2 74X -[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxid
HETNAM   3 74X anyl-oxolan-2-yl]methyl]thiourea
FORMUL      74X    C18 H18 Cl1 F3 N4 O4 S1

RESIDUE   750     99
CONECT      C1     4 O2   C6  HC11 HC12
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  HC31 HC32
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      N5     3 C4   C6   C7
CONECT      C6     4 C1   N5  HC61 HC62
CONECT      C7     4 N5   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C13  C17
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C22  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C37  C31  H30
CONECT      O32    1 C31
CONECT      C33    4 N34  C31 H331 H332
CONECT      N34    3 C33  C35  C38
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C30  C36 H371 H372
CONECT      C38    3 N34  O39  C40
CONECT      O39    1 C38
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C41  C45  H46
CONECT      C47    3 C45  C48  N52
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  N52  H51
CONECT      N52    2 C47  C51
CONECT      C31    3 C30  O32  C33
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
END   
HET    750             99
HETNAM     750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID 
HETNAM   2 750 ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)A
HETNAM   3 750 CETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
FORMUL      750    C40 H47 N5 O7

RESIDUE   751     65
CONECT      C28    4 O4  H281 H282 H283
CONECT      O4     2 C28  C25
CONECT      C25    3 O4   C26  C24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C27  C23  C18
CONECT      C18    3 C22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  S1
CONECT      S1     4 C16  O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C4   C1
CONECT      C4     4 N1   C3  H41C H42C
CONECT      C3     4 C4   N2  H31C H32C
CONECT      C1     4 N1   C2  H11C H12C
CONECT      C2     4 C1   N2  H21C H22C
CONECT      N2     3 C3   C2   C5
CONECT      C5     3 N2   N3   C8
CONECT      N3     2 C5   C6
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 C5   N4   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3  H151 H152 H153
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    751             65
HETNAM     751 2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}
HETNAM   2 751 -3-(4-METHOXYPHENYL)PYRAZINE
FORMUL      751    C28 H28 N4 O4 S1

RESIDUE   754     65
CONECT      C1     3 C2   C3   C4
CONECT      O1     2 C7   C25
CONECT      C2     3 C1   C5   C6
CONECT      O2     1 C24
CONECT      C3     3 C1   C8   H3
CONECT      O3     2 C24  HO3
CONECT      C4     4 C1   C9   C13  C14
CONECT      C5     3 C2   C7   H5
CONECT      C6     4 C2   C10  C15  C16
CONECT      C7     3 O1   C5   C8
CONECT      C8     3 C3   C7   C11
CONECT      C9     4 C4   C10  H9   H9A
CONECT      C10    4 C6   C9   H10 H10A
CONECT      C11    3 C8   C17  C18
CONECT      C12    4 C25  C26  H12 H12A
CONECT      C13    4 C4   H13 H13A H13B
CONECT      C14    4 C4   H14 H14A H14B
CONECT      C15    4 C6   H15 H15A H15B
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C17    3 C11  C19  H17
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C21  C24  H22
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C24    3 O2   O3   C22
CONECT      C25    4 O1   C12  H25 H25A
CONECT      C26    4 C12  H26 H26A H26B
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    754             65
HETNAM     754 (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5,
HETNAM   2 754 6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic aci
HETNAM   3 754 d
FORMUL      754    C26 H36 O3

RESIDUE   757    107
CONECT      O11    1 C10
CONECT      C10    3 O11  N8   C12
CONECT      N8     3 C10  C7   HN8
CONECT      C7     4 N8   C6   C9   H7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N21  C15
CONECT      N21    3 C14  C22  S23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      S23    4 N21  O26  C24  O25
CONECT      O26    1 S23
CONECT      C24    4 S23  H24 H24A H24B
CONECT      O25    1 S23
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  O19  N29
CONECT      O19    1 C18
CONECT      N29    3 C18  C30 HN29
CONECT      C30    4 N29  C31  C41  H30
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31  C33
CONECT      C33    3 O32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  F40  C36
CONECT      F40    1 C35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  F39  C38
CONECT      F39    1 C37
CONECT      C38    3 C33  C37  H38
CONECT      C41    4 C30  O42  C43  H41
CONECT      O42    2 C41 HO42
CONECT      C43    4 C41  C44  H43 H43A
CONECT      C44    3 C43  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C44  C47 HN46
CONECT      C47    4 N46  C48  C51  H47
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C51    3 C47  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C54 HN53
CONECT      C54    3 N53  C59  C55
CONECT      C59    3 C54  C58  H59
CONECT      C58    3 C59  C63  C57
CONECT      C63    3 C58  O64  O65
CONECT      O64    1 C63
CONECT      O65    2 C63 HO65
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C60
CONECT      C57    3 C58  C56  H57
CONECT      C60    3 C56  O62  O61
CONECT      O62    1 C60
CONECT      O61    2 C60 HO61
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN46    1 N46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT     HN53    1 N53
CONECT      H59    1 C59
CONECT     HO65    1 O65
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT     HO61    1 O61
END   
HET    757            107
HETNAM     757 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-
HETNAM   2 757 4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylet
HETNAM   3 757 hyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-m
HETNAM   4 757 ethyl-butanoyl]amino]benzene-1,3-dicarboxylic acid
FORMUL      757    C42 H45 F2 N5 O12 S1

RESIDUE   75A     67
CONECT      C23    3 O7   C24  N1
CONECT      O7     1 C23
CONECT      C24    4 C23  H24  H25  H26
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H12
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H10  H11
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H8
CONECT      C4     3 C5   C3   H7
CONECT      C7     3 C6   C2   H9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O1   O3
CONECT      O2     1 P1
CONECT      O1     2 P1   H27
CONECT      O3     2 P1   H28
CONECT      N2     3 C10  C11  H2
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   N3
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      N3     3 C12  H3   H4
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H1     1 N1
CONECT      H12    1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H8     1 C6
CONECT      H7     1 C4
CONECT      H9     1 C7
CONECT      H6     1 C3
xxCONECT      H27    1 O1
xxCONECT      H28    1 O3
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H3     1 N3
CONECT      H4     1 N3
END   
HET    75A             67
HETNAM     75A N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N
HETNAM   2 75A ~5~-(3-iodobenzoyl)-L-ornithinamide
FORMUL      75A    C24 H28 F2 I1 N4 O7 P1

RESIDUE   75V     48
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C9   C10
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C4     3 C3   O4   N1
CONECT      C3     4 C4   C2   O1   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C16    4 C7  H161 H162 H163
CONECT      O7     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    75V             48
HETSYN     75V CA075, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 75V -ISOLEUCYL-L-ALANINE
HETNAM     75V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 75V SOLEUCYL-L-ALANINE
FORMUL      75V    C15 H24 N2 O7

RESIDUE   760     42
CONECT      C1     4 C2   C11  H12  H11
CONECT      C2     4 C1   C3  H22A H21A
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C12  H42  H41
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  H9
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      N15    3 C5   C17  H15
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT     H22A    1 C2
CONECT     H21A    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    760             42
HETSYN     760 9-N-PHENYLMETHYLAMINO-TACRINE
HETNAM     760 9-(3-PHENYLMETHYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      760    C20 H20 N2

RESIDUE   761     28
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C11    3 C3   C12 H111
CONECT      C12    3 C11  C13  N20
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C4   C13 H141
CONECT      C17    3 C13  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H19
CONECT      N20    3 C12  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      H19    1 O19
CONECT      H20    1 N20
CONECT      H25    1 O25
END   
HET    761             28
HETNAM     761 3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBOXYLIC ACID
FORMUL      761    C13 H9 N1 O5

RESIDUE   762     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    762             41
HETSYN     762 CRA_10762
HETNAM     762 3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 762 L}-1,1'-BIPHENYL-2-OLATE
FORMUL      762    C20 H15 Cl1 N4 O1

RESIDUE   768     59
CONECT      O1     2 C16  HO1
CONECT      C16    4 O1   C17  C15  H16
CONECT      C17    4 C16  O2   H17 H17A
CONECT      O2     2 C17  C18
CONECT      C18    3 O2   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL1  C22
CONECT      CL1    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  CL2
CONECT      CL2    1 C23
CONECT      C15    4 C16  N3   H15 H15A
CONECT      N3     3 C15  C14  C13
CONECT      C14    3 N3   N4   N2
CONECT      N4     2 C14  HN4
CONECT      C13    3 N3   C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N2
CONECT      N2     3 C14  C8   C7
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C6     4 C7   N1   H6   H6A
CONECT      N1     3 C6   C5   C1
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 N1   C2   H1   H1A
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    768             59
HETSYN     768 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)
HETSYN   2 768 ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol
HETNAM     768 (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piper
HETNAM   2 768 idin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan
HETNAM   3 768 -2-ol
FORMUL      768    C23 H28 Cl2 N4 O2

RESIDUE   76A     62
CONECT      O1     2 C5   HO1
CONECT      C2     3 C3   C7   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C9   C13  C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C8   N15  C18
CONECT      N15    2 C14  N16
CONECT      N16    3 N15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C21
CONECT      C19    3 C17  C20  C22
CONECT      C20    3 C19  C21  C25
CONECT      C21    4 C18  C20 H211 H212
CONECT      C22    3 C19  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C24  N27  O28
CONECT      N27    3 C26  C29  H27
CONECT      O28    1 C26
CONECT      C29    4 N27  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  O35  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      O35    2 C32  H35
CONECT      H35    1 O35
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H27    1 N27
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 N16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    76A             62
HETSYN     76A 3-(4'-HYDROXY-BIPHENYL-4-YL)-1,4-DIHYDRO-INDENO[1,2-C]P
HETSYN   2 76A YRAZOLE-6-CARBOXYLIC ACID (4-HYDROXY-CYCLOHEXYL)-AMIDE
HETNAM     76A 3-(4'-HYDROXYBIPHENYL-4-YL)-N-(4-HYDROXYCYCLOHEXYL)-1,4
HETNAM   2 76A -DIHYDROINDENO[1,2-C]PYRAZOLE-6-CARBOXAMIDE
FORMUL      76A    C29 H27 N3 O3

RESIDUE   76V     57
CONECT      C10    4 C11  O3  H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C9     3 O2   O3   C2
CONECT      O2     1 C9
CONECT      O3     2 C10  C9
CONECT      C3     4 C2   O1   C4   H3
CONECT      C2     4 C9   C3   O1   H2
CONECT      O1     2 C3   C2
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C12  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C12    4 C5   C14  C13  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C13    4 C12 H131 H132 H133
CONECT      C15    4 C14 H151 H152 H153
CONECT      N2     3 C6   C7   HN2
CONECT      C7     4 N2   C8   C16  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   HO7
CONECT      C16    4 C7   C18  C17  H16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    4 C18 H191 H192 H193
CONECT      O6     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    76V             57
HETSYN     76V CA076, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L
HETSYN   2 76V -ISOLEUCYL-L-ISOLEUCINE
HETNAM     76V N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-I
HETNAM   2 76V SOLEUCYL-L-ISOLEUCINE
FORMUL      76V    C18 H30 N2 O7

RESIDUE   770     40
CONECT      CL1    1 C8
CONECT      C8     3 CL1  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C2
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C6   C5   HN1
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C13    3 C4   C14  C15
CONECT      C14    3 C13  C1   N2
CONECT      C1     3 C2   C14  H1
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  N2   C18
CONECT      N2     3 C14  C16  HN2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C19  H20
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C20  C17  N3
CONECT      N3     3 C19  C21  HN3
CONECT      C21    3 N3   O3   H21
CONECT      O3     1 C21
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      HN3    1 N3
CONECT      H21    1 C21
END   
HET    770             40
HETNAM     770 N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRRO
HETNAM   2 770 LO[3,4-C]CARBAZOL-9-YL]FORMAMIDE
FORMUL      770    C21 H12 Cl1 N3 O3

RESIDUE   771     58
CONECT      C1     3 N1   N2   C2
CONECT      N1     2 C1   H1N
CONECT      N2     3 C1  H2N1 H2N2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C6
CONECT      N3     3 C5   C8   HA
CONECT      C8     4 N3   C9  H8C1 H8C2
CONECT      C15    4 C16  O3  H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C9     3 C8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  N4
CONECT      N4     3 C14  S1   HB
CONECT      S1     4 N4   C22  O5   O4
CONECT      C22    4 S1  H221 H222 H223
CONECT      O5     1 S1
CONECT      O4     1 S1
CONECT      C12    3 C13  O3   C11
CONECT      O3     2 C15  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  O2
CONECT      O2     2 C11  C23
CONECT      C23    4 O2  H231 H232 H233
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      H1N    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 N3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      HB     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    771             58
HETNAM     771 4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLA
HETNAM   2 771 MINO)-BENZAMIDINE
FORMUL      771    C23 H26 N4 O4 S1

RESIDUE   772     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C15
CONECT      N10    2 C4   C9
CONECT      O11    2 C5   P12
CONECT      P12    4 O11  O13  O14  O17
CONECT      O13    1 P12
CONECT      O14    2 P12  H14
CONECT      C15    2 C9   N16
CONECT      N16    1 C15
CONECT      O17    2 P12  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      H14    1 O14
xxCONECT      H17    1 O17
END   
HET    772             24
HETSYN     772 RU79072
HETNAM     772 2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      772    C10 H7 N2 O4 P1

RESIDUE   773    114
CONECT      O3     2 C9   HO3
CONECT      C9     4 O3   C8   C10  H9
CONECT      C8     4 C9   O1   O2   H8
CONECT      O1     2 C8   C12
CONECT      C12    4 O1   C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  N1   H10
CONECT      N1     3 C10  C14  C15
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   C5   C16  H7
CONECT      C5     4 C7   C4   C6   H5
CONECT      C4     3 C5   O10  C2
CONECT      O10    1 C4
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     3 C2   O5   O4
CONECT      O5     1 C1
CONECT      O4     2 C1   C25
CONECT      C25    4 O4   C42  C26  H25
CONECT      C42    4 C25  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C26    4 C25  O7   C23  C27
CONECT      O7     2 C26  C24
CONECT      C24    3 O7   O6   N2
CONECT      O6     1 C24
CONECT      N2     3 C24  C23  HN2
CONECT      C23    4 C26  N2   C22  H23
CONECT      C22    4 C23  C21  C41  H22
CONECT      C21    3 C22  O9   C19
CONECT      O9     1 C21
CONECT      C19    4 C21  C20  C18  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    4 C19  C16 H181 H182
CONECT      C16    4 C7   C18  O8   C17
CONECT      O8     2 C16  C28
CONECT      C28    4 O8   C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  N3   C37
CONECT      N3     2 C38  C40
CONECT      C40    3 C31  N3   H40
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C17    4 C16 H171 H172 H173
CONECT      C41    4 C22 H411 H412 H413
CONECT      C27    4 C26 H271 H272 H273
CONECT      C3     4 C2   H31 H32A  H33
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    773            114
HETSYN     773 ABT-773
HETNAM     773 CETHROMYCIN
FORMUL      773    C42 H59 N3 O10

RESIDUE   778     49
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5  H21A  H22
CONECT      C3     4 N1   C7   H31 H32A
CONECT      C4     4 N1   C8   H41  H42
CONECT      C5     4 C2   N9   H51  H52
CONECT      C7     3 C3   N11  C12
CONECT      C8     3 C4   N9   O13
CONECT      N9     3 C5   C8   C14
CONECT      N11    3 C7   C16  C17
CONECT      C12    3 C7   N18  H12
CONECT      O13    1 C8
CONECT      C14    3 N9   C20  C21
CONECT      C16    4 N11  C25 H161 H162
CONECT      C17    3 N11  N18  H17
CONECT      N18    2 C12  C17
CONECT      C20    3 C14  C26  H20
CONECT      C21    3 C14  C27  H21
CONECT      C25    3 C16  C28  C29
CONECT      C26    3 C20  C30 CL31
CONECT      C27    3 C21  C30  H27
CONECT      C28    3 C25  C32  H28
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C26  C27  H30
CONECT     CL31    1 C26
CONECT      C32    3 C28  C34  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C32  C33  C35
CONECT      C35    2 C34  N36
CONECT      N36    1 C35
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    778             49
HETSYN     778 L-778,123
HETNAM     778 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-
HETNAM   2 778 1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
FORMUL      778    C22 H20 Cl1 N5 O1

RESIDUE   77A     48
CONECT      N1     3 C2   C11  HN1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H91  H92  H93
CONECT     CL10    1 C4
CONECT      C11    3 N1   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  O20
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H19
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  C22  C25  H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23 H241 H242 H243
CONECT      C25    4 C21 H251 H252 H253
CONECT      C26    4 N23 H261 H262 H263
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    77A             48
HETNAM     77A 1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-
HETNAM   2 77A METHYLETHOXY]PYRAZIN-2-YL}UREA
FORMUL      77A    C17 H22 Cl1 N5 O3

RESIDUE   77B     73
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  H15
CONECT      C20    3 C19  C21  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  C23
CONECT      C17    4 C18  N3  H171 H172
CONECT      N3     3 C17  C16  HN3
CONECT      C16    3 N3   C2   O2
CONECT      C2     4 C16  O1   C3   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      O2     1 C16
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C24  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C24    4 C5   C26  C25  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C25    4 C24 H251 H252 H253
CONECT      C27    4 C26 H271 H272 H273
CONECT      N2     3 C6   C7   C28
CONECT      C7     4 N2   C8   C30  H7
CONECT      C8     3 C7   O7   O6
CONECT      O7     2 C8   C9
CONECT      C9     4 C10  O7   H91  H92
CONECT      O6     1 C8
CONECT      C30    4 C7   C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 N2   C29 H281 H282
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    77B             73
HETSYN     77B CA077, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 77B L-ISOLEUCYL-L-PROLINE BENZYL ESTER
HETNAM     77B BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL
HETNAM   2 77B }CARBONYL)-L-ISOLEUCYL-L-PROLINATE
FORMUL      77B    C29 H35 N3 O6

RESIDUE   77D     57
CONECT      N01    3 C02  C30 HN01
CONECT      C02    4 N01  C03  H02 H02A
CONECT      C03    4 C02  C04  C05  C06
CONECT      C04    4 C03  H04 H04A H04B
CONECT      C05    4 C03  H05 H05A H05B
CONECT      C06    4 C03  C07  H06 H06A
CONECT      C07    3 C06  C08  C29
CONECT      C08    3 C07  C09  C18
CONECT      C09    3 C08  N10  O17
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      O17    1 C09
CONECT      C18    3 C08  N19  S28
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  C21  C27
CONECT      C21    3 C20  F22  C23
CONECT      F22    1 C21
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  I25  C26
CONECT      I25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C20  C26  H27
CONECT      S28    2 C18  C29
CONECT      C29    3 C07  S28  C30
CONECT      C30    3 N01  C29  O31
CONECT      O31    1 C30
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     H04B    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN19    1 N19
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    77D             57
HETNAM     77D 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[
HETNAM   2 77D (3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c
HETNAM   3 77D ]azepine-3-carboxamide
FORMUL      77D    C22 H26 F1 I1 N4 O2 S1

RESIDUE   77F     78
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    77F             78
HETNAM     77F N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfo
HETNAM   2 77F nyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenza
HETNAM   3 77F mide
FORMUL      77F    C31 H38 N2 O6 S1

RESIDUE   77Z     60
CONECT      O55    1 C51
CONECT      C51    3 O55  N54  C50
CONECT      N54    3 C51 HN54 HN5A
CONECT      C50    4 C51  O49  H50 H50A
CONECT      O49    2 C50  C19
CONECT      C19    3 O49  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  C14  H20
CONECT      C14    3 C20  S15  C13
CONECT      S15    4 C14  O21  O22  N16
CONECT      O21    1 S15
CONECT      O22    1 S15
CONECT      N16    3 S15  C11 HN16
CONECT      C13    3 C14  C17  N12
CONECT      C17    3 C18  C13  H17
CONECT      N12    3 C13  C11 HN12
CONECT      C11    4 N16  N12  C9   H11
CONECT      C9     4 C11  C8   C10  H9
CONECT      C8     3 C9   O24  N7
CONECT      O24    1 C8
CONECT      C10    3 C9   O23  C4
CONECT      O23    1 C10
CONECT      C4     3 C10  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   N7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N7     3 C8   C3   C33
CONECT      C33    4 N7   C34  H33 H33A
CONECT      C34    4 C33  C37  H34 H34A
CONECT      C37    4 C34  C44  C40  H37
CONECT      C44    4 C37  H44 H44A H44B
CONECT      C40    4 C37  H40 H40A H40B
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     HN12    1 N12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    77Z             60
HETNAM     77Z 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-te
HETNAM   2 77Z trahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4
HETNAM   3 77Z -benzothiadiazin-7-yl}oxy)acetamide
FORMUL      77Z    C23 H26 N4 O6 S1

RESIDUE   780     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    780             41
HETSYN     780 CRA_7806
HETNAM     780 3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-B
HETNAM   2 780 IPHENYL-2-OLATE
FORMUL      780    C20 H16 N4 O1

RESIDUE   783     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3' H31' H32' H33'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H31'    1 C3X
CONECT     H32'    1 C3X
CONECT     H33'    1 C3X
CONECT     HC4'    1 C4'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    783             46
HETSYN     783 CRA_14783
HETNAM     783 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1
HETNAM   2 783 '-BIPHENYL-2-OLATE
FORMUL      783    C22 H19 N3 O2

RESIDUE   784     61
CONECT      O18    1 C11
CONECT      C11    3 O18  N12  C5
CONECT      N12    3 C11  C19  C6
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      C5     4 C11  C2   C7   H5
CONECT      C2     4 C5   C6   C1   H2
CONECT      C6     3 N12  C2   O13
CONECT      O13    1 C6
CONECT      C7     4 C5   C14  N3   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 C15  N3  H8C1 H8C2
CONECT      N3     3 C7   C8   C1
CONECT      C1     4 C2   N3   C4   H1
CONECT      C4     3 C1   C10  C9
CONECT      C10    3 C4   C17  H10
CONECT      C17    3 C10  C20  H17
CONECT      C20    3 C17  C22  C16
CONECT      C22    3 C20  N25  N24
CONECT      N25    2 C22  H25
CONECT      N24    3 C22 H241 H242
CONECT      C16    3 C20  C9   H16
CONECT      C9     3 C4   C16  H9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H25    1 N25
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H16    1 C16
CONECT      H9     1 C9
END   
HET    784             61
HETNAM     784 [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLA
HETNAM   2 784 MMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}
HETNAM   3 784 PHENYL) METHYLENE]AMMONIUM
FORMUL      784    C22 H32 N5 O2 1+

RESIDUE   785     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  C3X
CONECT      C3X    4 O3'  FV'  FW'  FX'
CONECT      FV'    1 C3X
CONECT      FW'    1 C3X
CONECT      FX'    1 C3X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    785             35
HETSYN     785 CRA_9785
HETNAM     785 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRI
HETNAM   2 785 FLUOROMETHOXY)BENZENOLATE
FORMUL      785    C15 H11 F3 N4 O2

RESIDUE   786     68
CONECT      C1     4 N2   C5   H1   H1A
CONECT      N2     3 C1   C3   C6
CONECT      C3     4 N2   C4   C23  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 N2   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C9   O11  H8
CONECT      C9     4 C8   C10  O14  H9
CONECT      C10    3 C9   O12  N13
CONECT      O11    2 C8  HO11
CONECT      O12    1 C10
CONECT      N13    3 C10  C15 HN13
CONECT      O14    2 C9  HO14
CONECT      C15    4 N13  C16  C34  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C19  N24  C27
CONECT      C23    3 C3   N28  C31
CONECT      N24    2 N22  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N22  C26  H27
CONECT      N28    2 C23  C29
CONECT      C29    3 N28  S30  N32
CONECT      S30    2 C29  C31
CONECT      C31    3 C23  S30  S35
CONECT      N32    3 C29  C33 HN32
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 C15  H34 H34A H34B
CONECT      S35    4 C31  O36  O37  C38
CONECT      O36    1 S35
CONECT      O37    1 S35
CONECT      C38    4 S35  H38 H38A H38B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    786             68
HETNAM     786 (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(met
HETNAM   2 786 hylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-
HETNAM   3 786 {(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
FORMUL      786    C24 H30 N6 O6 S2

RESIDUE   787     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   P8   P9   H7
CONECT      P8     4 C7   O14  O15  O16
CONECT      P9     4 C7   O11  O12  O13
CONECT      O11    2 P9   H11
CONECT      O12    2 P9   H12
CONECT      O13    1 P9
CONECT      O14    2 P8   H14
CONECT      O15    1 P8
CONECT      O16    2 P8   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H14    1 O14
xxCONECT      H16    1 O16
END   
HET    787             25
HETSYN     787 RU78783
HETNAM     787 (PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID
FORMUL      787    C7 H10 O6 P2

RESIDUE   789     28
CONECT      C1     3 C2   C6   O26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  O25
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C4   C11 BR29
CONECT      C13    3 C11  C15  C19
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      O24    2 C17  H24
CONECT      O25    1 C10
CONECT      O26    2 C1   H26
CONECT     BR29    1 C12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 O24
CONECT      H26    1 O26
END   
HET    789             28
HETNAM     789 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE
FORMUL      789    C15 H9 Br1 O3

RESIDUE   78A     60
CONECT      N3     3 C10  C9   HN3
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C2     4 O1   C3   C9   H2
CONECT      O1     2 C2   C3
CONECT      C3     4 C2   O1   C4   H3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C17  H5
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      C17    4 C5   C19  C18  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    4 C19 H201 H202 H203
CONECT      N2     3 C6   C7   C21
CONECT      C7     4 N2   C8   C23  H7
CONECT      C8     3 C7   O6   O7
CONECT      O6     2 C8   HO6
CONECT      C23    4 C7   C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 N2   C22 H211 H212
CONECT      O7     1 C8
CONECT      C9     3 N3   C2   O2
CONECT      O2     1 C9
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    78A             60
HETSYN     78A CA078, N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-
HETSYN   2 78A L-ISOLEUCYL-L-PROLINE
HETNAM     78A N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBON
HETNAM   2 78A YL)-L-ISOLEUCYL-L-PROLINE
FORMUL      78A    C22 H29 N3 O6

RESIDUE   78C     36
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N1
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C11  N1   H4
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C4   C5
CONECT      C5     3 N1   O2   O3
CONECT      O2     1 C5
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C6   C9  H101 H102
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    78C             36
HETNAM     78C CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE
FORMUL      78C    C15 H17 N1 O3

RESIDUE   78H     37
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C9   N5
CONECT      N3     3 C4   C2   H3
CONECT      C9     3 C5   N8   N1
CONECT      N5     2 C5   C6
CONECT      C2     3 N3   N1   N2
CONECT      N8     3 C9   C7   HN8
CONECT      N1     2 C9   C2
CONECT      C6     3 N5   C7   C10
CONECT      N2     3 C2  H21N H22N
CONECT      C7     4 N8   C6   H71  H72
CONECT      C10    4 C6   N11 H101 H102
CONECT      N11    3 C10  C15  H11
CONECT      C15    3 N11  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H23
CONECT      H3     1 N3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      HN8    1 N8
END   
HET    78H             37
HETNAM     78H 7,8-DIHYDROPTEROATE
FORMUL      78H    C14 H14 N6 O3

RESIDUE   78M     56
CONECT      O21    2 C20  H21
CONECT      C20    4 O21  C18 H201 H202
CONECT      C18    4 C20  O19  C17  H18
CONECT      O19    2 C18  H19
CONECT      C17    4 C18  O2  H171 H172
CONECT      O2     2 C17  C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C13  C15 H141 H142
CONECT      H21    1 O21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    78M             56
HETSYN     78M 7.8 MONOACYLGLYCEROL
HETNAM     78M (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
FORMUL      78M    C18 H34 O4

RESIDUE   78N     56
CONECT      O22    2 C19  H22
CONECT      C19    4 O22  C18 H191 H192
CONECT      C18    4 C19  O20  C17  H18
CONECT      O20    2 C18  H20
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C8
CONECT      C8     3 O16  O15  C7
CONECT      O15    1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C9     4 C1   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14 H151 H152 H153
CONECT      C14    4 C13  C15 H141 H142
CONECT      H22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    78N             56
HETSYN     78N 7.8 MONOACYLGLYCEROL (2R)
HETNAM     78N (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE
FORMUL      78N    C18 H34 O4

RESIDUE   78P     34
CONECT      C4     3 C5   C3   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C13  N7   N9
CONECT      C10    3 C5   N11  O12
CONECT      C13    4 C8   C17  N14  C18
CONECT      C15    4 N14  C16 H151 H152
CONECT      C17    4 C13  C16 H171 H172
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N7
CONECT      N7     2 C8   C3
CONECT      N9     3 C4   C8   H9
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 C10
CONECT      N14    3 C13  C15 H141
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C13 H181 H182 H183
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H141    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    78P             34
HETNAM     78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrro
HETNAM   2 78P lidinium
FORMUL      78P    C13 H16 N4 O1

RESIDUE   790     27
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C16
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 C1   N5   H61  H62
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C15  O17
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    790             27
HETSYN     790 RU79073
HETNAM     790 1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE
FORMUL      790    C9 H12 N1 O4 P1

RESIDUE   791     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C4   C13  C14  H12
CONECT      C13    3 C12  O16  O17
CONECT      C14    3 C12  O18  O19
CONECT      O16    2 C13  H16
CONECT      O17    1 C13
CONECT      O18    2 C14  H18
CONECT      O19    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H16    1 O16
CONECT      H18    1 O18
END   
HET    791             21
HETSYN     791 RU78191
HETNAM     791 2-PHENYLMALONIC ACID
FORMUL      791    C9 H8 O4

RESIDUE   792     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N21
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C48
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C8   O19  O20  N27
CONECT      C8     3 S7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C11  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    2 C15  C17
CONECT      C17    2 C16  C18
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O19    1 S7
CONECT      O20    1 S7
CONECT      N21    3 C2   C22 HN21
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C3   C22  C24
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    3 C25  O28  O29
CONECT      N27    3 S7   C25 HN27
CONECT      O28    2 C26 HO28
CONECT      O29    1 C26
CONECT      C48    4 C5   H48 H48A H48B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     HN27    1 N27
CONECT     HO28    1 O28
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT     HN21    1 N21
END   
HET    792             52
HETNAM     792 N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-try
HETNAM   2 792 ptophan
FORMUL      792    C22 H22 N2 O5 S1

RESIDUE   793     37
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    3 C12  C10  O1
CONECT      C12    3 C11  C9   O2
CONECT      C13    3 C14  C17  N2
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N3   H15
CONECT      C16    3 C17  N3   H16
CONECT      C17    3 C13  C16  H17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C2   C9  H151
CONECT      C9     3 C12  N1   C10
CONECT      C10    3 C11  C9   N2
CONECT      O1     1 C11
CONECT      O2     1 C12
CONECT      N2     3 C13  C10  HN2
CONECT      N3     2 C15  C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     H151    1 N1
END   
HET    793             37
HETNAM     793 3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cycl
HETNAM   2 793 obut-3-ene-1,2-dione
FORMUL      793    C17 H15 N3 O2

RESIDUE   794     38
CONECT      O35    2 C30  H35
CONECT      C30    3 O35  O36  C19
CONECT      O36    1 C30
CONECT      C19    3 C30  O34  N18
CONECT      O34    1 C19
CONECT      N18    3 C19  C20  C11
CONECT      C20    3 N18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C31
CONECT      C31    3 C25  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H33
CONECT      C11    3 N18  C12  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C2   H14
CONECT      C2     3 C14  C1   C3
CONECT      C1     3 C11  C2   C6
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H35    1 O35
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H33    1 O33
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    794             38
HETSYN     794 COMPOUND 5, 2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC AC
HETSYN   2 794 ID
HETNAM     794 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
FORMUL      794    C19 H13 N1 O5

RESIDUE   795     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     3 C1   S8   N11
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   C10  H9
CONECT      C10    3 C9   N11  C12
CONECT      N11    2 C7   C10
CONECT      C12    3 C10  O13  H12
CONECT      O13    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
END   
HET    795             19
HETNAM     795 2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
FORMUL      795    C9 H6 N2 O1 S1

RESIDUE   796     47
CONECT      O23    1 C22
CONECT      C22    3 O23  C18  N24
CONECT      C18    3 C22  S1   C17
CONECT      S1     2 C18  C15
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 S1   C16  C3
CONECT      C3     3 C15  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N9   N6
CONECT      N9     3 C5   C10  HN9
CONECT      C10    4 N9  H101 H102 H103
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H1
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C27  C28  H25
CONECT      C27    4 C25  N43 H271 H272
CONECT      N43    3 C27 H431 H432
CONECT      C28    4 C25  C30 H281 H282
CONECT      C30    3 C28  C37  C33
CONECT      C37    3 C30  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL4  C34
CONECT      CL4    1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C30  C34  CL2
CONECT      CL2    1 C33
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
END   
HET    796             47
HETSYN     796 NOVARTIS 273796
HETNAM     796 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH
HETNAM   2 796 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
FORMUL      796    C19 H19 Cl2 N5 O1 S1

RESIDUE   797     32
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C4   C12  H13
CONECT      O17    2 C12  H17
CONECT      C18    3 C1   C19  N22
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  O21  C26
CONECT      O21    2 C20  N22
CONECT      N22    2 C18  O21
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C20  C25  H26
CONECT      O30    2 C25  H30
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 O30
END   
HET    797             32
HETNAM     797 3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
FORMUL      797    C17 H11 N1 O3

RESIDUE   798     47
CONECT      O8     1 C7
CONECT      C7     3 O8   C9   C6
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C15  C13
CONECT      C15    3 C12  C16  C19
CONECT      C16    3 C15  S17  H16
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O20
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  N23  C26  H22
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C22  C25  H26 H26A
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    798             47
HETNAM     798 {4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-yl
HETNAM   2 798 phenyl)methanone
FORMUL      798    C22 H21 N1 O2 S1

RESIDUE   79O     30
CONECT      CL1    1 C9
CONECT      C9     3 CL1  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   N2   N1
CONECT      N2     2 C3   C10
CONECT      C10    3 N2   C11  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  BR1  C14
CONECT      BR1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O2
CONECT      O2     2 C16  C1
CONECT      C1     3 C10  O2   C2
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C3   C2   H1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    79O             30
HETNAM     79O 8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-
HETNAM   2 79O 4(3H)-one
FORMUL      79O    C16 H8 Br1 Cl1 N2 O2

RESIDUE   79W     26
CONECT      OAH    1 CAG
CONECT      CAG    3 OAH  CAE  HAG
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAD  CAB  CAI
CONECT      CAI    4 CAC  CAJ  SAM  HAI
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    3 CAJ  OAP  CAL
CONECT      OAP    1 CAK
CONECT      CAL    4 CAK  SAM HAL1 HAL2
CONECT      SAM    4 CAI  CAL  OAO  OAN
CONECT      OAO    1 SAM
CONECT      OAN    1 SAM
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 CAG
END   
HET    79W             26
HETNAM     79W 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZAL
HETNAM   2 79W DEHYDE
FORMUL      79W    C11 H10 O4 S1

RESIDUE   79X     35
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C3   C8   C10
CONECT      O1     2 C6   HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C10
CONECT      C3     3 N1   C2   C4
CONECT      O3     2 C14  C21
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C15  C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O1   C5
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 N1   C7   C12
CONECT      C10    3 N1   O2   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C8   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 O4   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 O3   H21 H21A H21B
CONECT      C23    4 O4   H23 H23A H23B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    79X             35
HETNAM     79X 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
FORMUL      79X    C17 H13 N1 O4

RESIDUE   79Z     54
CONECT      C1     4 C2   C3   H11  H21
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C1   C2   H13  H23
CONECT      C4     3 C5   C9   C17
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F28
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C2   C11  C13
CONECT      C11    3 C10  C12  N23
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C10  C14 H13A
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C12  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    3 C4   O16  C18
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21 H122 H222 H322
CONECT      N23    3 C11  S24  C29
CONECT      S24    4 N23  O25  O26  C27
CONECT      O25    1 S24
CONECT      O26    1 S24
CONECT      C27    4 S24 H127 H227 H327
CONECT      F28    1 C7
CONECT      C29    4 N23  C30 H129 H229
CONECT      C30    4 C29  O31 H130 H230
CONECT      O31    2 C30 HO31
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H2     1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H13A    1 C13
CONECT     HN21    1 N21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     HO31    1 O31
END   
HET    79Z             54
HETNAM     79Z 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(me
HETNAM   2 79Z thylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
FORMUL      79Z    C22 H23 F1 N2 O5 S1

RESIDUE   7A8     27
CONECT      C5     4 C6   C10  H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   N12  H10
CONECT      N12    3 C10  C14  C15
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    7A8             27
HETSYN     7A8 (4R)-7AZA-7,8-DIHYDROLIMONENE
HETNAM     7A8 (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE
FORMUL      7A8    C9 H17 N1

RESIDUE   7AC     34
CONECT      C5     3 C6   C21  N4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     2 C7   N9
CONECT      C10    3 C7   C11  C18
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C21    3 C5   N2   C18
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C21  C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C5   C3
CONECT      N9     1 C8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C11 CL17
CONECT     CL17    1 C16
CONECT      C18    3 C10  C21  C19
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19 HN20 HN2A
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
END   
HET    7AC             34
HETNAM     7AC 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimid
HETNAM   2 7AC azole-5-carbonitrile
FORMUL      7AC    C16 H13 Cl1 N4

RESIDUE   7AD     46
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  C10
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N1
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N1     3 C9  HN11 HN12
CONECT      C10    3 C4   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N3  H171 H172
CONECT      N3     3 C17  C18  C19
CONECT      C18    4 N3  H181 H182 H183
CONECT      C19    4 N3  H191 H192 H193
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    7AD             46
HETNAM     7AD 9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMI
HETNAM   2 7AD DE
FORMUL      7AD    C19 H22 N4 O1

RESIDUE   7AP     29
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN1  HN3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4   HN2  HN4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C1'
CONECT      C7     3 C6   N8   H77
CONECT      N8     2 C8A  C7
CONECT      C1'    4 C6   O1'  C2' H1''
CONECT      O1'    2 C1'  HO2
CONECT      C2'    4 C1'  O2'  C3' H2''
CONECT      O2'    2 C2'  HO1
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      H77    1 C7
CONECT     H1''    1 C1'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO1    1 O2'
CONECT      HO2    1 O1'
CONECT      HN1    1 N2
CONECT      HN2    1 N4
CONECT      HN3    1 N2
CONECT      HN4    1 N4
END   
HET    7AP             29
HETSYN     7AP 4-AMINOBIOPTERIN
HETNAM     7AP (1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
FORMUL      7AP    C9 H12 N6 O2

RESIDUE   7AW     93
CONECT      O38    1 C37
CONECT      C37    3 O38  O39  N36
CONECT      O39    2 C37  C40
CONECT      C40    4 O39  C41  H1   H2
CONECT      C41    3 C40  S45  C42
CONECT      S45    2 C41  C44
CONECT      C44    3 S45  N43  H3
CONECT      N43    2 C44  C42
CONECT      C42    3 C41  N43  H4
CONECT      N36    3 C37  C04  H5
CONECT      C04    4 N36  C03  C05  H6
CONECT      C03    4 C04  C02  H7   H8
CONECT      C02    4 C03  C01  H9   H10
CONECT      C01    4 C02  H11  H12  H13
CONECT      C05    4 C04  C06  H14  H15
CONECT      C06    4 C05  C07  H16  H17
CONECT      C07    4 C06  C08  N15  H18
CONECT      C08    4 C07  C09  H19  H20
CONECT      C09    3 C08  C14  C10
CONECT      C14    3 C09  C13  H21
CONECT      C13    3 C14  C12  H22
CONECT      C12    3 C13  C11  H23
CONECT      C11    3 C12  C10  H24
CONECT      C10    3 C09  C11  H25
CONECT      N15    3 C07  C16  H26
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C33  N19  H27
CONECT      C33    4 C18  C35  C34  H28
CONECT      C35    4 C33  H29  H30  H31
CONECT      C34    4 C33  H32  H33  H34
CONECT      N19    3 C18  C20  H35
CONECT      C20    3 N19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C24
CONECT      C23    4 N22  H36  H37  H38
CONECT      C24    4 N22  C25  H39  H40
CONECT      C25    3 C24  N32  C26
CONECT      N32    2 C25  C28
CONECT      C28    3 N32  C29  S27
CONECT      C29    4 C28  C31  C30  H41
CONECT      C31    4 C29  H42  H43  H44
CONECT      C30    4 C29  H45  H46  H47
CONECT      S27    2 C28  C26
CONECT      C26    3 C25  S27  H48
CONECT      H1     1 C40
CONECT      H2     1 C40
CONECT      H3     1 C44
CONECT      H4     1 C42
CONECT      H5     1 N36
CONECT      H6     1 C04
CONECT      H7     1 C03
CONECT      H8     1 C03
CONECT      H9     1 C02
CONECT      H10    1 C02
CONECT      H11    1 C01
CONECT      H12    1 C01
CONECT      H13    1 C01
CONECT      H14    1 C05
CONECT      H15    1 C05
CONECT      H16    1 C06
CONECT      H17    1 C06
CONECT      H18    1 C07
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C14
CONECT      H22    1 C13
CONECT      H23    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C10
CONECT      H26    1 N15
CONECT      H27    1 C18
CONECT      H28    1 C33
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C35
CONECT      H32    1 C34
CONECT      H33    1 C34
CONECT      H34    1 C34
CONECT      H35    1 N19
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C29
CONECT      H42    1 C31
CONECT      H43    1 C31
CONECT      H44    1 C31
CONECT      H45    1 C30
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 C26
END   
HET    7AW             93
HETNAM     7AW N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 7AW arbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmeth
HETNAM   3 7AW oxy)carbonyl]amino}octan-2-yl]-L-valinamide
FORMUL      7AW    C33 H48 N6 O4 S2

RESIDUE   7BB     48
CONECT      N      3 CA   HN   H2
CONECT      O8     1 C48
CONECT      O9     2 C48  C54
CONECT      CA     3 N    CB   N13
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      O10    1 C58
CONECT      O11    2 C58 HO11
CONECT      O12    2 C60 HO12
CONECT      N13    3 CA   C48  C49
CONECT      O13    1 C60
CONECT      C48    3 O8   O9   N13
CONECT      C49    4 N13  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C59  H51 H51A
CONECT      C52    4 C53  C57  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 O9   C53  C55  H54
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C52  C56  C58  H57
CONECT      C58    3 O10  O11  C57
CONECT      C59    4 C51  C60  H59 H59A
CONECT      C60    3 O12  O13  C59
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
END   
HET    7BB             48
HETNAM     7BB trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybuty
HETNAM   2 7BB l)carbamoyl}oxy)cyclohexanecarboxylic acid
FORMUL      7BB    C15 H24 N2 O6 S1

RESIDUE   7BD     33
CONECT      C1     3 C2   C5   C11
CONECT      C2     3 C1   C3   N14
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   C10
CONECT      C6     3 C4   C9   H6
CONECT      C10    3 C5   C13  H10
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  H13
CONECT      C16    4 C17  O15  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  O19  O20
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C6   C8   H9
CONECT      N14    2 C2   O15
CONECT      O15    2 C16  N14
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HO19    1 O19
END   
HET    7BD             33
HETSYN     7BD 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
HETNAM     7BD 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
FORMUL      7BD    C16 H13 N1 O3

RESIDUE   7C1     34
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   O10
CONECT      C8     3 C5   N9   O11
CONECT      N9     3 C7   C8   C12
CONECT      N20    3 C18 HN20 HN2A
CONECT      O10    1 C7
CONECT      C21    4 C1   H21 H21A H21B
CONECT      O11    1 C8
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N20  C15  N19
CONECT      N19    2 C18 HN19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
END   
HET    7C1             34
HETSYN     7C1 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benz
HETSYN   2 7C1 ene-1-carboximidamide
HETNAM     7C1 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz
HETNAM   2 7C1 enecarboximidamide
FORMUL      7C1    C16 H13 N3 O2

RESIDUE   7CA     69
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   O2   C9
CONECT      O2     2 C8   C12
CONECT      C9     3 C8   C10  O5
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 O2   C11  C16
CONECT      O3     1 C10
CONECT      C13    3 C11  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O10
CONECT      C16    3 C12  C15  C17
CONECT      O4     2 C13  HO4
CONECT      O10    2 C15 HO10
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      O5     2 C9   C22
CONECT      C22    4 O5   O6   C23  H22
CONECT      O6     2 C22  C26
CONECT      C23    4 C22  O7   C24  H23
CONECT      O7     2 C23  HO7
CONECT      C24    4 C23  O8   C25  H24
CONECT      O8     2 C24  HO8
CONECT      C25    4 C24  O9   C26  H25
CONECT      O9     2 C25  HO9
CONECT      C26    4 O6   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT     HO10    1 O10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO7    1 O7
CONECT      H24    1 C24
CONECT      HO8    1 O8
CONECT      H25    1 C25
CONECT      HO9    1 O9
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    7CA             69
HETSYN     7CA ICARISID II
HETNAM     7CA 5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-O
HETNAM   2 7CA XO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
FORMUL      7CA    C27 H32 O10

RESIDUE   7CE     37
CONECT      C16    4 O1  H161 H162 H163
CONECT      O1     2 C16  C11
CONECT      C11    3 O1   C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  N3
CONECT      N3     3 C10  C2   H3
CONECT      C2     3 N3   N    C3
CONECT      N      2 C2   C1
CONECT      C1     3 N    C    H1
CONECT      C3     3 C2   C4   HA
CONECT      C4     3 C3   N1   C
CONECT      N1     3 C4   C5   HB
CONECT      C5     3 N1   C6   C7
CONECT      C6     3 C5   C    H6
CONECT      C      3 C1   C4   C6
CONECT      C7     3 C5   C9   O
CONECT      C9     3 C7   N2   H9
CONECT      N2     2 C9   C8
CONECT      C8     3 N2   O    H8
CONECT      O      2 C7   C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H3     1 N3
CONECT      HA     1 C3
CONECT      H1     1 C1
CONECT      HB     1 N1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    7CE             37
HETNAM     7CE N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-
HETNAM   2 7CE c]pyridin-6-amine
FORMUL      7CE    C17 H14 N4 O2

RESIDUE   7CK     40
CONECT      O27    2 C25 HO27
CONECT      O26    1 C25
CONECT      C25    3 O27  O26  C7
CONECT      C7     3 C25  N6   C22
CONECT      N6     3 C7   C5   HN6
CONECT      C22    3 C7   C21  C23
CONECT      C21    3 C22  C18  C20
CONECT      C18    3 C21  N12  C17
CONECT      N12    3 C18  C19 HN12
CONECT      C19    3 N12  C20  C11
CONECT      C20    3 C21  C19  C8
CONECT      C8     3 C20  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C19  C10  H11
CONECT      O24    2 C5  HO24
CONECT      C5     3 N6   O24  C23
CONECT      C23    3 C22  C5   C16
CONECT      C16    3 C23  C17  C15
CONECT      C17    3 C18  C16  N13
CONECT      N13    3 C17  C14 HN13
CONECT      C14    3 N13  C15  C1
CONECT      C15    3 C16  C14  C4
CONECT      C4     3 C15  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C14  C2   H1
CONECT     HO27    1 O27
CONECT     HO24    1 O24
CONECT     HN13    1 N13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN12    1 N12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN6    1 N6
END   
HET    7CK             40
HETSYN     7CK 7-HYDROXY-12,13-DIHYDRO-6H-INDOLO[2,3-A]PYRROLO[3,4-C]C
HETSYN   2 7CK ARBAZOLE-5-CARBOXYLIC ACID
HETNAM     7CK 7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrro
HETNAM   2 7CK lo[3,4-c]carbazole
FORMUL      7CK    C21 H13 N3 O3

RESIDUE   7CL     17
CONECT      CL1    1 C1
CONECT      C1     4 CL1  C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    7CL             17
HETNAM     7CL 1-chloropentane
FORMUL      7CL    C5 H11 Cl1

RESIDUE   7CP     43
CONECT      C1L    4 C1J  C1Y  H1L H1LA
CONECT      C1J    4 C1L  N1W  H1J H1JA
CONECT      N1W    3 C1J  C1A  C1K
CONECT      C1A    4 N1W  H1A H1AA H1AB
CONECT      C1K    4 N1W  C1M  H1K H1KA
CONECT      C1M    4 C1K  C1Y  H1M H1MA
CONECT      C1Y    4 C1L  C1M  N1N  C1V
CONECT      N1N    3 C1Y  C1O HN1N
CONECT      C1O    3 N1N  O1D  C1R
CONECT      O1D    1 C1O
CONECT      C1R    3 C1O  N1X  C1S
CONECT      N1X    3 C1R  C1B  C1U
CONECT      C1B    4 N1X  H1B H1BA H1BB
CONECT      C1U    3 N1X  C1Q  C1T
CONECT      C1Q    3 C1U CL1F  C1P
CONECT     CL1F    1 C1Q
CONECT      C1P    3 C1Q CL1E  C1H
CONECT     CL1E    1 C1P
CONECT      C1H    3 C1P  C1I  H1H
CONECT      C1I    3 C1H  C1T  H1I
CONECT      C1T    3 C1U  C1I  C1S
CONECT      C1S    3 C1R  C1T  C1V
CONECT      C1V    4 C1Y  C1S  C1G  H1V
CONECT      C1G    2 C1V  N1C
CONECT      N1C    1 C1G
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     HN1N    1 N1N
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1V    1 C1V
END   
HET    7CP             43
HETNAM     7CP (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr
HETNAM   2 7CP ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
FORMUL      7CP    C18 H18 Cl2 N4 O1

RESIDUE   7CS     40
CONECT      C12    3 C9   C11  C16
CONECT      O4     1 C9
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     3 C12  O4   O3
CONECT      C11    3 C12  N10  H11
CONECT      O3     2 C9   C3
CONECT      C7     4 C6   C1   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      N1     3 C8   C5   C1
CONECT      C5     4 C6   N1   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C1     4 C7   N1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C4   C2   H3
CONECT      C13    3 N14  C18  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N10
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N10    3 C11  C15 HN10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN10    1 N10
END   
HET    7CS             40
HETNAM     7CS (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROL
HETNAM   2 7CS O[2,3-B]PYRIDINE-3-CARBOXYLATE
FORMUL      7CS    C16 H19 N3 O2

RESIDUE   7DA     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7DA             37
HETNAM     7DA 7-DEAZA-2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      7DA    C11 H15 N4 O6 P1

RESIDUE   7DE     36
CONECT      O21    1 N19
CONECT      N19    3 O21  O20  C12
CONECT      O20    1 N19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  C1   H13
CONECT      C11    3 C12  C3   H11
CONECT      C3     3 C11  C2   N4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C13  C2   H1
CONECT      N4     3 C3   C5   N10
CONECT      C5     3 N4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   N10  C9
CONECT      N10    2 N4   C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C14    3 C7   O18  O15
CONECT      O18    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    7DE             36
HETNAM     7DE 3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC
HETNAM   2 7DE  ACID ETHYL ESTER
FORMUL      7DE    C14 H15 N3 O4

RESIDUE   7DG     17
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     4 C8   C5   H71  H72
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    7DG             17
HETNAM     7DG 7-DEAZAGUANINE
FORMUL      7DG    C6 H6 N4 O1

RESIDUE   7DR     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAO
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAP
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAU  CAW  HAL
CONECT      CAM    3 CAU  CAY  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    4 C4   CAA  HAO HAOA
CONECT      CAP    4 CAE  CAU  HAP HAPA
CONECT      OAS    2 CAB  CAW
CONECT      CAU    3 CAL  CAM  CAP
CONECT      CAW    3 CAL  CAN  OAS
CONECT      CAX    3 CAJ  CAK  CAY
CONECT      CAY    3 CAM  CAN  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    7DR             49
HETNAM     7DR 6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyr
HETNAM   2 7DR imidine-2,4-diamine
FORMUL      7DR    C22 H22 N4 O1

RESIDUE   7E8     53
CONECT      O22    2 C19  H22
CONECT      C19    4 O22  C18 H191 H192
CONECT      O20    2 C18  H20
CONECT      C17    4 O16  C18 H171 H172
CONECT      O16    2 C17  C8
CONECT      C8     3 O16  O15  C7
CONECT      O15    1 C8
CONECT      C7     4 C8   C6   H7   H8
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C9     4 C1   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C18    4 C19  O20  C17  H18
CONECT      H22    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    7E8             53
HETSYN     7E8 7.7 MAG
HETNAM     7E8 (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE
FORMUL      7E8    C17 H32 O4

RESIDUE   7E9     53
CONECT      O21    2 C20  H21
CONECT      C20    4 O21  C15 H201 H202
CONECT      O19    1 C80
CONECT      C17    4 O2   C15 H171 H172
CONECT      O2     2 C17  H2
CONECT      O1     2 C80  C15
CONECT      C14    4 C13  HE1  HF2  HG3
CONECT      C13    4 C14  C12  HD1  HE2
CONECT      C12    4 C13  C11  HC1  HD2
CONECT      C11    4 C12  C10  HB1  HC2
CONECT      C10    4 C11  C9   HA1  HB2
CONECT      C80    3 O19  O1   C2
CONECT      C9     4 C10  C8   H91  H92
CONECT      C15    4 C20  C17  O1   H15
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C80  C3  H21C H22C
CONECT      H21    1 O21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 C10
CONECT      HB2    1 C10
CONECT      HB1    1 C11
CONECT      HC2    1 C11
CONECT      HC1    1 C12
CONECT      HD2    1 C12
CONECT      HD1    1 C13
CONECT      HE2    1 C13
CONECT      HE1    1 C14
CONECT      HF2    1 C14
CONECT      HG3    1 C14
END   
HET    7E9             53
HETNAM     7E9 1,3-DIHYDROXYPROPAN-2-YL (Z)-TETRADEC-7-ENOATE
FORMUL      7E9    C17 H32 O4

RESIDUE   7EP     48
CONECT      C      3 O    CA   H
CONECT      N      3 CA   CAS  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAN  SAQ  HB
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      OAF    2 CAR HOAF
CONECT      OAG    1 CAS
CONECT      OAH    1 CAR
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      NAN    3 CB   CAY HNAN
CONECT      OAO    2 CAA  CAT
CONECT      OAP    2 CAB  CAU
CONECT      SAQ    2 CB   CAZ
CONECT      CAR    3 OAF  OAH  CAY
CONECT      CAS    3 N    OAG  CAV
CONECT      CAT    3 CAK  OAO  CAV
CONECT      CAU    3 CAL  OAP  CAV
CONECT      CAV    3 CAS  CAT  CAU
CONECT      CAY    4 NAN  CAR  CAZ  HAY
CONECT      CAZ    4 CAC  CAD  SAQ  CAY
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT      HAY    1 CAY
END   
HET    7EP             48
HETSYN     7EP methicillin, bound form
HETNAM     7EP (2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino
HETNAM   2 7EP }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli
HETNAM   3 7EP c acid
FORMUL      7EP    C17 H22 N2 O6 S1

RESIDUE   7F3     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   F7
CONECT      C6     3 C1   C5   H6
CONECT      F7     1 C5
CONECT      C8     3 C4   N9   N34
CONECT      N9     2 C8   C10
CONECT      C10    4 C3   N9   C11  C24
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F23
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      F23    1 C14
CONECT      C24    3 C10  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C30
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C28  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      N34    3 C8  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
END   
HET    7F3             48
HETNAM     7F3 (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-
HETNAM   2 7F3 (trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
FORMUL      7F3    C24 H14 F5 N5

RESIDUE   7FA     57
CONECT      C1     4 P1   C2   H1   H1A
CONECT      P1     4 C1   O2   O1   F1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 P1   CM
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      CM     4 O2   HM   HMA  HMB
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      O1     1 P1
CONECT      F1     1 P1
END   
HET    7FA             57
HETNAM     7FA methyl (S)-(6Z,9Z)-octadeca-6,9,12-trien-1-ylphosphonof
HETNAM   2 7FA luoridate
FORMUL      7FA    C19 H34 F1 O2 P1

RESIDUE   7GP     36
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      C9     4 O9   C10  H91  H92
CONECT      O9     2 C8   C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    7GP             36
HETNAM     7GP ETHYL-N-(BETA-D-GLUCOPYRANOSYL)OXAMATE
FORMUL      7GP    C10 H17 N1 O8

RESIDUE   7GU     38
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N9   C7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    7GU             38
HETNAM     7GU 7-DEAZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7GU    C11 H15 N4 O7 P1

RESIDUE   7HA     52
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   N4   C14
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   O6   C7
CONECT      O6     2 C2   C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11 CL13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT     CL13    1 C10
CONECT      C14    4 C3   O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C20  N23  H22 H22A
CONECT      N23    3 C22  C24  C28
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 HO27
CONECT      C28    3 N23  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  C31
CONECT      C31    4 O30  H31 H31A H31B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO27    1 O27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    7HA             52
HETNAM     7HA N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth
HETNAM   2 7HA oxy}benzyl)-N-(methoxycarbonyl)glycine
FORMUL      7HA    C22 H21 Cl1 N2 O6

RESIDUE   7HE     69
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A HAA1 HAA2 HAA3
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD HO2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO2D    1 O2D
END   
HET    7HE             69
HETNAM     7HE 7-METHYL-7-DEPROPIONATEHEMIN
FORMUL      7HE    C32 H30 Fe1 N4 O2

RESIDUE   7HI     76
CONECT      N1     3 C5   C7   C12
CONECT      C4     4 C27  C25  H4   H4A
CONECT      C5     3 N1   C27  C1
CONECT      C6     4 C13  C12  H6   H6A
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C22  C16  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C16  H21
CONECT      C22    3 C15  C29  C18
CONECT      C24    3 C21  C18  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C22  C23
CONECT      C18    3 C22  C24  H18
CONECT      C16    3 C15  C21  H16
CONECT      C2     3 C3   C12  C1
CONECT      C12    3 N1   C6   C2
CONECT      C27    4 C4   C5   H27 H27A
CONECT      C25    4 C4   C19  H25 H25A
CONECT      C19    4 C25  C14  H19 H19A
CONECT      C14    4 C19  C1   H14 H14A
CONECT      C1     3 C5   C2   C14
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O7   O6
CONECT      O7     2 C36  HO7
CONECT      O6     1 C36
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO7    1 O7
END   
HET    7HI             76
HETNAM     7HI (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-t
HETNAM   2 7HI etrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyhep
HETNAM   3 7HI tanoic acid
FORMUL      7HI    C31 H38 N2 O5

RESIDUE   7HK     46
CONECT      O2     1 C18
CONECT      C18    3 O2   N4   C17
CONECT      N4     3 C18  C19  H14
CONECT      C19    3 N4   C6   C20
CONECT      C6     3 C19  C5   N1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C20    3 C19  C3   H15
CONECT      C3     3 C4   C20  C2
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   O3   O1
CONECT      O3     2 C1   C21
CONECT      C21    4 O3  H212 H211 H213
CONECT      O1     1 C1
CONECT      C17    3 C18  C7   C16
CONECT      C7     3 C17  N1   C8
CONECT      N1     3 C6   C7   H5
CONECT      C16    3 C17  C15  H13
CONECT      C15    3 C16  C9   H12
CONECT      C9     3 C15  C8   N2
CONECT      C8     3 C7   C9   H6
CONECT      N2     3 C9   C10  H7
CONECT      C10    3 N2   C14  C11
CONECT      C14    3 C10  C13  H11
CONECT      C13    3 C14  N3   H10
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   C11  H9
CONECT      C11    3 C10  C12  H8
CONECT      H14    1 N4
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H15    1 C20
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H213    1 C21
CONECT      H5     1 N1
CONECT      H13    1 C16
CONECT      H12    1 C15
CONECT      H6     1 C8
CONECT      H7     1 N2
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 C12
CONECT      H8     1 C11
END   
HET    7HK             46
HETNAM     7HK methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-d
HETNAM   2 7HK ibenzo[b,e][1,4]diazepin-8-yl]acetate
FORMUL      7HK    C21 H18 N4 O3

RESIDUE   7HP     14
CONECT      C9     3 C4   N8   H9
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 C9   N7
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    7HP             14
HETNAM     7HP 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
FORMUL      7HP    C5 H4 N4 O1

RESIDUE   7HV     27
CONECT      CAH    3 CAO  CAM  H1
CONECT      CAO    3 CAH  CLE  CAN
CONECT      CLE    1 CAO
CONECT      CAN    3 CAO  CLD  CAG
CONECT      CLD    1 CAN
CONECT      CAG    3 CAN  CAF  H2
CONECT      CAF    3 CAG  CAM  H3
CONECT      CAM    3 CAH  CAF  CAK
CONECT      CAK    4 CAM  NAL  H4   H5
CONECT      NAL    3 CAK  CAI  H6
CONECT      CAI    4 NAL  CAJ  H8   H9
CONECT      CAJ    4 CAI  SAP  H10  H11
CONECT      SAP    4 CAJ  OAC  OAB  OAA
CONECT      OAC    2 SAP  H7
CONECT      OAB    1 SAP
CONECT      OAA    1 SAP
CONECT      H1     1 CAH
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 NAL
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAJ
CONECT      H7     1 OAC
END   
HET    7HV             27
HETNAM     7HV 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
FORMUL      7HV    C9 H11 Cl2 N1 O3 S1

RESIDUE   7I1     57
CONECT      O2     1 C14
CONECT      C14    3 O2   N1   C2
CONECT      N1     3 C14  C15  H1
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    3 C15  C25  C17
CONECT      C25    3 C16  C24  C20
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C25  C21  C19
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C2     3 C14  O    C1
CONECT      O      2 C2   C3
CONECT      C3     3 O    C13  C4
CONECT      C13    3 C3   C1   C7
CONECT      C1     3 C2   C13  C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C7     3 C13  C6   O1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  N   H111 H112
CONECT      N      3 C11  C10  H
CONECT      C10    4 N    C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT      H1     1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 N
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    7I1             57
HETNAM     7I1 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-
HETNAM   2 7I1 1-benzofuran-2-carboxamide
FORMUL      7I1    C26 H26 N2 O3

RESIDUE   7I2     22
CONECT      N1     2 N2   C8
CONECT      N2     3 N1   C3   C13
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      C13    3 N2   N14  N15
CONECT      N14    2 C13  H14
CONECT      N15    3 C13 H151 H152
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    7I2             22
HETNAM     7I2 7-NITROINDAZOLE-2-CARBOXAMIDINE
FORMUL      7I2    C8 H7 N5 O2

RESIDUE   7IG     45
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C9
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N5
CONECT      N5     3 C12  C19  HN5
CONECT      C13    3 C14  C18  F1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  F2
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C13
CONECT      C19    4 N5   C15 H191 H192
CONECT      F2     1 C17
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    7IG             45
HETNAM     7IG 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDI
HETNAM   2 7IG NE-2,4-DIAMINE
FORMUL      7IG    C19 H19 F2 N5

RESIDUE   7IN     60
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C4  H31A  H32
CONECT      C4     4 C3   N5   C22  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O21
CONECT      C7     4 C6   N8   C19  H7
CONECT      N8     3 C7   S9   HN8
CONECT      S9     4 N8   C10  O17  O18
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 S9
CONECT      O18    1 S9
CONECT      C19    4 C7   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    1 C6
CONECT      C22    3 C4   O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C29  N33  N34
CONECT      N33    2 C32  H33
CONECT      N34    3 C32 H341 H342
CONECT      HO2    1 O2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 N33
CONECT     H341    1 N34
CONECT     H342    1 N34
END   
HET    7IN             60
HETNAM     7IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL
HETNAM   2 7IN ]BENZYL}SERINAMIDE
FORMUL      7IN    C21 H27 N5 O6 S1

RESIDUE   7IP     43
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  N22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  N22
CONECT      N21    3 C20 H211 H212
CONECT      N22    2 C16  C20
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H23    1 C23
END   
HET    7IP             43
HETNAM     7IP 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
FORMUL      7IP    C20 H20 N2 O1

RESIDUE   7JA     52
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   C13  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      C01    4 C02  H01 H01A  H26
CONECT      C02    4 C01  C03  H02  H27
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  C11  H06
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    4 C07  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C06  C10  C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 N    C12  O14
CONECT      O14    1 C13
CONECT      CD1    4 CG1  HD1 HD1A  H28
CONECT      CG1    4 CB   CD1  HG1  H29
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HOXT    1 OXT
CONECT      H26    1 C01
CONECT      H27    1 C02
CONECT      H28    1 CD1
CONECT      H29    1 CG1
END   
HET    7JA             52
HETNAM     7JA N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac
HETNAM   2 7JA etyl)-L-isoleucine
FORMUL      7JA    C18 H29 N1 O4

RESIDUE   7JZ     23
CONECT      F2A    1 C2
CONECT      C2     4 F2A  F2B  C1   C3
CONECT      F2B    1 C2
CONECT      C1     4 C2   O5   O1   H1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 O1
END   
HET    7JZ             23
HETSYN     7JZ 2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSYL-ENZYME INT
HETSYN   2 7JZ ERMEDIATE
HETNAM     7JZ 2-deoxy-2,2-difluoro-beta-D-lyxo-hexopyranose
FORMUL      7JZ    C6 H10 F2 O5

RESIDUE   7KW     39
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C8   C10
CONECT      C8     3 C9   N2   H8
CONECT      N2     3 C8   N1   HA
CONECT      N1     2 C7   N2
CONECT      C10    3 C9   C14  N9
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N3   H13
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   N4   N9
CONECT      N4     3 C12  C15  H4
CONECT      C15    3 N4   C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      N9     2 C10  C12
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HA     1 N2
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H4     1 N4
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    7KW             39
HETNAM     7KW N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
FORMUL      7KW    C19 H15 N5

RESIDUE   7L0     36
CONECT      CAV    4 CAU HAV1 HAV2 HAV3
CONECT      CAU    3 CAV  OAW  NAT
CONECT      OAW    1 CAU
CONECT      NAT    3 CAU  CAN  HAT
CONECT      CAN    3 NAT  NAO  NAM
CONECT      NAO    2 CAN  CAE
CONECT      NAM    2 CAN  NAD
CONECT      NAD    3 NAM  CAC  CAE
CONECT      CAC    3 NAD  CAB  HAC
CONECT      CAE    3 NAO  NAD  CAF
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAB  HAG
CONECT      CAB    3 CAC  CAG  CAA
CONECT      CAA    3 CAB  CAL  CAH
CONECT      CAL    3 CAA  CAK  HAL
CONECT      CAH    3 CAA  NAI  HAH
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  SAP
CONECT      SAP    4 CAK  CAQ  OAS  OAR
CONECT      CAQ    4 SAP HAQ1 HAQ2 HAQ3
CONECT      OAS    1 SAP
CONECT      OAR    1 SAP
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HAT    1 NAT
END   
HET    7L0             36
HETNAM     7L0 N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5
HETNAM   2 7L0 -a]pyridin-2-yl]ethanamide
FORMUL      7L0    C14 H13 N5 O3 S1

RESIDUE   7L4     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N16
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N16
CONECT      N16    2 C7   C15
CONECT      O17    2 C9   H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H17    1 O17
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    7L4             28
HETNAM     7L4 2-PHENYLQUINOLIN-4-OL
FORMUL      7L4    C15 H11 N1 O1

RESIDUE   7LI     48
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C8   C9   C13
CONECT      O      2 C1   C3
CONECT      S      2 C15  C17
CONECT      C1     4 C    O    C2   H1
CONECT      N1     3 C12  HN1 HN1A
CONECT      O1     1 C16
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N2     3 C16  C17  HN2
CONECT      O2     1 C17
CONECT      C3     3 O    C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 N    C3   C7
CONECT      C9     4 N    C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 N1   C11  C13  H12
CONECT      C13    4 N    C12  H13 H13A
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 S    C14  C16
CONECT      C16    3 O1   N2   C15
CONECT      C17    3 S    N2   O2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
END   
HET    7LI             48
HETNAM     7LI (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-ylox
HETNAM   2 7LI y)benzylidene}-1,3-thiazolidine-2,4-dione
FORMUL      7LI    C18 H23 N3 O3 S1

RESIDUE   7MC     67
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   C36  HN
CONECT      O      1 C
CONECT      P      4 N8   O1P  O31  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    P    HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O31    2 P    C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34 HN35 HN3A
CONECT      C36    3 N    C37  O38
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O38    1 C36
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOD1    1 OD1
END   
HET    7MC             67
HETNAM     7MC 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopro
HETNAM   2 7MC poxy)phosphoryl]adenosine
FORMUL      7MC    C19 H29 N8 O10 P1

RESIDUE   7MD     62
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      P      4 N8   O1P  O31  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    P    HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O31    2 P    C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34 HN35 HN3A
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOD1    1 OD1
END   
HET    7MD             62
HETNAM     7MD 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosph
HETNAM   2 7MD oryl]adenosine
FORMUL      7MD    C17 H27 N8 O9 P1

RESIDUE   7ME     27
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     4 C6   C4A  H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     4 C7   C8A  H8   H8A
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
END   
HET    7ME             27
HETNAM     7ME (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
FORMUL      7ME    C9 H14 N4

RESIDUE   7MG     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   C5   CM7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM7    4 N7  HM71 HM72 HM73
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
END   
HET    7MG             43
HETNAM     7MG 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE
FORMUL      7MG    C11 H18 N5 O8 P1

RESIDUE   7MN     53
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   C4A  H
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     3 C2   C6   H19
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H20
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   NE1  HB   HBA
CONECT      CG     4 CD1  CD2  HG   H21
CONECT      O1P    2 P   HO1P
CONECT      C2A    4 C2   H2A H2AA  H22
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      C4A    3 N    C4   H4A
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H5A H5AA
CONECT      CD1    4 CG   NE1  HD1  H23
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CB   CD1  CE2
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
xxCONECT     HO3P    1 O3P
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      H      1 N
CONECT      H19    1 N1
CONECT      H20    1 O3
CONECT      H21    1 CG
CONECT      H22    1 C2A
CONECT      H23    1 CD1
END   
HET    7MN             53
HETNAM     7MN (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethy
HETNAM   2 7MN lidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   3 7MN din-4(1H)-ylidene}methanaminium
FORMUL      7MN    C19 H23 N3 O7 P1 1+

RESIDUE   7MP     51
CONECT      OAK    1 CAH
CONECT      CAH    3 OAK  NAG  NAI
CONECT      NAG    3 CAH  CAT  C4
CONECT      CAT    4 NAG HAT1 HAT2 HAT3
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   NAS  N1
CONECT      NAS    3 C2  HAS1 HAS2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   CAJ
CONECT      CAJ    3 C5   NAI  HAJ
CONECT      NAI    3 CAH  CAJ  CAL
CONECT      CAL    3 NAI  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  CAP
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAO  CAM  NAU
CONECT      NAU    3 CAN  CAV HNAU
CONECT      CAV    3 NAU  OAW  CAX
CONECT      OAW    1 CAV
CONECT      CAX    3 CAV  CBC  CAY
CONECT      CBC    3 CAX  CBB  HBC
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBC  CBA  CBD
CONECT      CBD    4 CBB  FBE  FBF  FBG
CONECT      FBE    1 CBD
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      H6     1 C6
CONECT      HAJ    1 CAJ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT     HNAU    1 NAU
CONECT      HBC    1 CBC
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    7MP             51
HETNAM     7MP 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BEN
HETNAM   2 7MP ZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRI
HETNAM   3 7MP MIDIN-1-IUM
FORMUL      7MP    C22 H18 F3 N6 O2 1+

RESIDUE   7MQ    112
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C11
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C3     3 C2   C3M  C4
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    7MQ            112
HETNAM     7MQ MENAQUINONE-7 (ALTERED)
FORMUL      7MQ    C46 H64 O2

RESIDUE   7MR     42
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAR  HAG
CONECT      CAR    3 CAG  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAI  CAS  OAU
CONECT      OAU    2 CAT  CAV
CONECT      CAV    3 OAU  CAJ  CAW
CONECT      CAJ    3 CAV  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAL  HAX
CONECT      CAL    3 CAK  CAX  SAM
CONECT      SAM    4 CAL  OAY  OAC  CAN
CONECT      OAY    1 SAM
CONECT      OAC    1 SAM
CONECT      CAN    4 SAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP  NAZ  CAE
CONECT      CAP    4 CAO  FBA  FAF  FAQ
CONECT      FBA    1 CAP
CONECT      FAF    1 CAP
CONECT      FAQ    1 CAP
CONECT      NAZ    3 CAO HAZ1 HAZ2
CONECT      CAE    3 CAO  OAB  NAD
CONECT      OAB    1 CAE
CONECT      NAD    3 CAE  OAA HNAD
CONECT      OAA    2 NAD HOAA
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
CONECT     HNAD    1 NAD
CONECT     HOAA    1 OAA
END   
HET    7MR             42
HETNAM     7MR (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPH
HETNAM   2 7MR ENYL)SULFONYL]METHYL}PROPANAMIDE
FORMUL      7MR    C16 H15 F3 N2 O5 S1

RESIDUE   7NA     29
CONECT      C1A    4 O1J  H1A H1AA H1AB
CONECT      C1B    4 C1L  H1B H1BA H1BB
CONECT      O1C    2 C1K HO1C
CONECT      O1D    1 C1K
CONECT      O1E    2 C1N HO1E
CONECT      C1F    3 C1G  C1N  H1F
CONECT      C1G    3 C1F  C1P  H1G
CONECT      C1H    3 C1L  C1M  H1H
CONECT      C1I    3 C1M  C1Q  H1I
CONECT      O1J    2 C1A  C1M
CONECT      C1K    3 O1C  O1D  C1O
CONECT      C1L    3 C1B  C1H  C1P
CONECT      C1M    3 C1H  C1I  O1J
CONECT      C1N    3 O1E  C1F  C1O
CONECT      C1O    3 C1K  C1N  C1Q
CONECT      C1P    3 C1G  C1L  C1Q
CONECT      C1Q    3 C1I  C1O  C1P
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HO1C    1 O1C
CONECT     HO1E    1 O1E
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
END   
HET    7NA             29
HETSYN     7NA 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic ac
HETSYN   2 7NA id
HETNAM     7NA 2-hydroxy-7-methoxy-5-methyl naphthoic acid
FORMUL      7NA    C13 H12 O4

RESIDUE   7NH     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 N1   C5   H6
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  C51
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O53  N54
CONECT      O53    1 C53
CONECT      N54    3 C53 H541 H542
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    7NH             45
HETNAM     7NH [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL
HETNAM   2 7NH -3-YLMETHYL]-UREA
FORMUL      7NH    C21 H18 N4 O2

RESIDUE   7NI     17
CONECT      N1     3 N2   C8   H11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C9   H31
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    7NI             17
HETNAM     7NI 7-NITROINDAZOLE
FORMUL      7NI    C7 H5 N3 O2

RESIDUE   7NV     59
CONECT      C15    3 C16  C3   H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C23    3 C24  C22  H23
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C24    3 C23  C25  H24
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C9     4 N26 H91C H92C H93C
CONECT      C13    4 C18  C2   N25  H13
CONECT      C30    3 C22  C29  C31
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C18    3 C17  C13  C19
CONECT      C22    3 C23  C30  C21
CONECT      C25    3 C24  C29  O26
CONECT      C29    3 C30  C25  O28
CONECT      C2     3 C13  N3   O1
CONECT      C31    3 C30  O33  O32
CONECT      C27    4 O26  O28 H271 H272
CONECT      C12    3 O11  N25  N26
CONECT      C4     4 C5   N3  H41C H42C
CONECT      C19    3 C18  C3   H19
CONECT      C21    4 C22  N26 H211 H212
CONECT      N3     3 C2   C4   HA
CONECT      O33    1 C31
CONECT      O1     1 C2
CONECT      O32    2 C31  H32
CONECT      O26    2 C25  C27
CONECT      O28    2 C29  C27
CONECT      O11    1 C12
CONECT      C3     3 C15  C19  H3
CONECT      N25    3 C13  C12  H25
CONECT      N26    3 C9   C12  C21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H13    1 C13
CONECT      H25    1 N25
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HA     1 N3
CONECT      H32    1 O32
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    7NV             59
HETNAM     7NV 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl
HETNAM   2 7NV ]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carb
HETNAM   3 7NV oxylic acid
FORMUL      7NV    C23 H27 N3 O6

RESIDUE   7PA     21
CONECT      O1     1 P2
CONECT      O2     2 P2   HO2
CONECT      C1     4 C2   P1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      P1     4 C1   O3   O4   O6
CONECT      C3     4 C2   P2   H31  H32
CONECT      P2     4 O1   O2   C3   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P2   HO5
CONECT      O6     2 P1   HO6
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    7PA             21
HETNAM     7PA PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)
FORMUL      7PA    C3 H10 O6 P2

RESIDUE   7PC     38
CONECT      CL2    1 C15
CONECT      C15    3 CL2  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C19  C17  H22
CONECT      C17    3 C16  C22  C29
CONECT      C29    4 C17  N30 H291 H292
CONECT      N30    3 C29 H301 H302
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C2   O22  C6
CONECT      O22    2 C1  HO22
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C5   N23  C27
CONECT      N23    2 C7   C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C7   C26  H27
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     HO22    1 O22
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    7PC             38
HETNAM     7PC 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENO
HETNAM   2 7PC L
FORMUL      7PC    C18 H15 Cl1 N2 O2

RESIDUE   7PE     51
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    7PE             51
HETSYN     7PE POLYETHYLENE GLYCOL FRAGMENT
HETNAM     7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHO
HETNAM   2 7PE XY)ETHANOL
FORMUL      7PE    C14 H30 O7

RESIDUE   7PG     62
CONECT      OXT    2 C1  HOXT
CONECT      C1     4 OXT  C2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C4   C5
CONECT      C5     4 O2   C6   H51  H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  O8  H161 H162
CONECT      O8     2 C16  C17
CONECT      C17    4 O8  H171 H172 H173
CONECT     HOXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    7PG             62
HETNAM     7PG 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL
FORMUL      7PG    C17 H36 O9

RESIDUE   7PH     95
CONECT      P      4 O12  O13  O14  O11
CONECT      O12    2 P   HO12
CONECT      O13    2 P   HO13
CONECT      O14    1 P
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  H3C H3CA H3CB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT     H3CB    1 C3C
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
END   
HET    7PH             95
HETSYN     7PH PHOSPHATIDIC ACID
HETNAM     7PH (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl te
HETNAM   2 7PH tradecanoate
FORMUL      7PH    C29 H57 O8 P1

RESIDUE   7PP     53
CONECT      CL     1 C1
CONECT      C1     3 CL   N5   C2
CONECT      N5     2 C1   C21
CONECT      C21    3 N5   N4   N3
CONECT      N4     3 C21  HN4 HN4A
CONECT      N3     2 C21  C20
CONECT      C20    3 N3   C2   N1
CONECT      C2     3 C1   C20  C3
CONECT      N1     3 C20  C11  C10
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 C11  C18  N2
CONECT      C18    3 C12  C19  C16
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C16    3 C18  O2   C14
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   H17 H17A H17B
CONECT      C14    3 C16  C15  C13
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C13    3 C14  N2   H13
CONECT      N2     2 C12  C13
CONECT      C10    3 N1   C3   H10
CONECT      C3     3 C2   C10  C4
CONECT      C4     2 C3   C5
CONECT      C5     2 C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C9   C8   O1
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O1     2 C7   HO1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO1    1 O1
END   
HET    7PP             53
HETSYN     7PP EC44
HETNAM     7PP 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2
HETNAM   2 7PP -yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpe
HETNAM   3 7PP nt-4-yn-2-ol
FORMUL      7PP    C21 H24 Cl1 N5 O2

RESIDUE   7PQ     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C19  C23
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H5
CONECT      C11    4 N10  C12  H6   H7
CONECT      C12    4 C11  N13  H8   H9
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15  H11  H12
CONECT      C15    4 C14  O16  H13  H14
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  H15  H16
CONECT      C18    4 N13  C17  H17  H18
CONECT      C19    3 C7   C20  C24
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C7   C22  C28
CONECT      C24    3 C19  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C25  C27  H23
CONECT      C27    3 C20  C26  H24
CONECT      C28    4 C23  N29  H25  H26
CONECT      N29    3 C28  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 N10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 N29
CONECT      H28    1 N29
END   
HET    7PQ             56
HETNAM     7PQ 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl
HETNAM   2 7PQ )ethyl]benzamide
FORMUL      7PQ    C24 H27 N3 O2

RESIDUE   7PY     47
CONECT      CAX    4 OAW HAX1 HAX2 HAX3
CONECT      OAW    2 CAX  CAS
CONECT      CAS    3 OAW  CAR  CAT
CONECT      CAR    3 CAS  CAF  HAR
CONECT      CAT    3 CAS  OAY  CAU
CONECT      OAY    2 CAT  CAZ
CONECT      CAZ    4 OAY HAZ1 HAZ2 HAZ3
CONECT      CAU    3 CAT  OBA  CAV
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA HBB1 HBB2 HBB3
CONECT      CAV    3 CAU  CAF  HAV
CONECT      CAF    3 CAR  CAV  NAE
CONECT      NAE    3 CAF  CAD  HAE
CONECT      CAD    3 NAE  NAG  NAC
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAG  CAA  NAI
CONECT      NAC    2 CAD  CAB
CONECT      CAB    3 NAC  CAA  HAB
CONECT      CAA    3 CAH  CAB  CAL
CONECT      CAL    3 CAA  CAK  HAL
CONECT      CAK    3 CAL  NAI  HAK
CONECT      NAI    3 CAH  CAK  CAJ
CONECT      CAJ    3 NAI  CAM  NAQ
CONECT      CAM    3 CAJ  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  NAQ  HAP
CONECT      NAQ    2 CAJ  CAP
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAR    1 CAR
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAV    1 CAV
CONECT      HAE    1 NAE
CONECT      HAB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    7PY             47
HETNAM     7PY 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,
HETNAM   2 7PY 3-D]PYRIMIDIN-2-AMINE
FORMUL      7PY    C20 H19 N5 O3

RESIDUE   7RA     37
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N10
CONECT      N3     2 C4   C2
CONECT      N9     2 C4   C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C5   C8   C1'
CONECT      N10    3 C2  H101 H102
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 N10
CONECT     H102    1 N10
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RA             37
HETNAM     7RA 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE
FORMUL      7RA    C10 H14 N5 O7 P1

RESIDUE   7RD     39
CONECT      N2     1 N1
CONECT      N1     2 N2   N
CONECT      N      2 N1   C12
CONECT      C12    4 N    C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     3 C9   C7   C13
CONECT      C7     3 C8   O    S
CONECT      O      1 C7
CONECT      S      2 C7   C5
CONECT      C13    3 C8   O1   C5
CONECT      O1     2 C13  H1
CONECT      C5     4 S    C13  C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C1     3 C2   C    HA
CONECT      C      3 C1   HC1  HC2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H1     1 O1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      HA     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    7RD             39
HETNAM     7RD (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBU
HETNAM   2 7RD TA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
FORMUL      7RD    C14 H19 N3 O2 S1

RESIDUE   7RG     54
CONECT      N1     3 N2   C10  C23
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   O6   N7
CONECT      O6     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N1   C4   N9
CONECT      C11    4 C8   C12  C15  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C11  C14  C29  H15
CONECT      C16    4 N13  C17  H16 H16A
CONECT      C17    3 C16  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      C23    4 N1   C24  C28  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    4 C23  C27  H28 H28A
CONECT      C29    4 C15  H29 H29A H29B
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    7RG             54
HETNAM     7RG 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-
HETNAM   2 7RG 3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyraz
HETNAM   3 7RG olo[3,4-d]pyrimidin-4-one
FORMUL      7RG    C20 H25 N7 O2

RESIDUE   7RO     62
CONECT      O2     1 C20
CONECT      C20    3 O2   O1   N5
CONECT      O1     2 C20  C21
CONECT      C21    4 O1   C24  C23  C22
CONECT      C24    4 C21 H241 H242 H243
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    4 C21 H221 H222 H223
CONECT      N5     3 C20  C4   C19
CONECT      C4     3 N5   C3   C5
CONECT      C3     3 C4   C1   C2
CONECT      C1     3 C3   N1   H1
CONECT      N1     2 C1   N
CONECT      C2     3 C3   N    H2
CONECT      N      3 N1   C2   C
CONECT      C      4 N    HC1  HC2  HC3
CONECT      C19    3 N5   C6   C18
CONECT      C6     3 C19  C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C18    3 C19  C8   H18
CONECT      C8     3 C18  N2   N3
CONECT      N2     2 C8   C7
CONECT      C7     3 C6   N2   H7
CONECT      N3     3 C8   C9   H3
CONECT      C9     3 N3   C17  C10
CONECT      C17    3 C9   C16  H17
CONECT      C16    3 C17  C12  H16
CONECT      C12    3 C16  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  CL
CONECT      CL     1 C10
CONECT      C13    3 C12  O    N4
CONECT      O      1 C13
CONECT      N4     3 C13  C15  C14
CONECT      C15    4 N4  H151 H152 H153
CONECT      C14    4 N4  H141 H142 H143
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H18    1 C18
CONECT      H7     1 C7
CONECT      H3     1 N3
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    7RO             62
HETNAM     7RO tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)ami
HETNAM   2 7RO no)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyrid
HETNAM   3 7RO ine-1-carboxylate
FORMUL      7RO    C25 H27 Cl1 N6 O3

RESIDUE   7RP     35
CONECT      C8     3 N9   N7   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C8   C5   C1'
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N7   O4'  C2'  H1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    7RP             35
HETNAM     7RP 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE
FORMUL      7RP    C10 H13 N4 O7 P1

RESIDUE   7SP     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   N24  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   N11 HN10
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O23
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C16 HO23
CONECT      N24    3 C7  HN24 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    7SP             41
HETNAM     7SP (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylid
HETNAM   2 7SP ene]-2-phenylethanehydrazide
FORMUL      7SP    C19 H17 N3 O2

RESIDUE   7T9     42
CONECT      C12    3 C11  C13  H12
CONECT      C18    3 C19  C17  H18
CONECT      C11    3 C12  C10  H11
CONECT      C19    3 C18  C20  H19
CONECT      C14    3 C13  C15  H14
CONECT      C23    3 C17  N22  H23
CONECT      C13    3 C12  C14  C17
CONECT      C17    3 C18  C23  C13
CONECT      C10    3 C11  C15  C9
CONECT      C15    3 C14  C10  C16
CONECT      C20    3 C19  N22  F21
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C16    4 C15  C8  H161 H162
CONECT      C8     4 C9   C16  N7   H8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C2     4 C1   C3   S4   H2
CONECT      N22    2 C23  C20
CONECT      N7     3 C8   S4   H7
CONECT      O5     1 S4
CONECT      O6     1 S4
CONECT      F21    1 C20
CONECT      S4     4 C2   N7   O5   O6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
END   
HET    7T9             42
HETNAM     7T9 N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2
HETNAM   2 7T9 -YL]-2-PROPANESULFONAMIDE
FORMUL      7T9    C17 H19 F1 N2 O2 S1

RESIDUE   7TM     90
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    4 CAA  CAW  H4   H5
CONECT      CAW    4 CAV  CAX  H6   H7
CONECT      CAX    4 CAW  CAY  H8   H9
CONECT      CAY    4 CAX  CAZ  H10  H11
CONECT      CAZ    4 CAY  NBF  H12  H13
CONECT      NBF    3 CAZ  CBI  H14
CONECT      CBI    3 NBF  OAE  OBH
CONECT      OAE    1 CBI
CONECT      OBH    2 CBI  CBM
CONECT      CBM    3 OBH  CAM  CAL
CONECT      CAM    3 CBM  CAK  H15
CONECT      CAK    3 CAM  CBK  H16
CONECT      CAL    3 CBM  CAJ  H17
CONECT      CAJ    3 CAL  CBK  H18
CONECT      CBK    3 CAK  CAJ  CBA
CONECT      CBA    4 CBK  CBR  H19  H20
CONECT      CBR    4 CBA  CBD  NBT  H21
CONECT      CBD    4 CBR  NBS  H22  H23
CONECT      NBS    3 CBD  CBC  CBQ
CONECT      CBC    4 NBS  CBP  H24  H25
CONECT      CBP    3 CBC  CAS  NBU
CONECT      CAS    3 CBP  NBE  H26
CONECT      NBE    2 CAS  CAT
CONECT      CAT    3 NBE  NBU  H27
CONECT      NBU    3 CBP  CAT  CAC
CONECT      CAC    4 NBU  H28  H29  H30
CONECT      CBQ    3 NBS  CAR  CBN
CONECT      CAR    3 CBQ  CAI  H31
CONECT      CAI    3 CAR  CBJ  H32
CONECT      CBJ    3 CAI  CAH  CAU
CONECT      CAH    2 CBJ  NAD
CONECT      NAD    1 CAH
CONECT      CAU    3 CBJ  CBN  H33
CONECT      CBN    3 CBQ  CAU  CBB
CONECT      CBB    4 CBN  NBT  H34  H35
CONECT      NBT    3 CBR  CBB  SBV
CONECT      SBV    4 NBT  OAF  OAG  CBO
CONECT      OAF    1 SBV
CONECT      OAG    1 SBV
CONECT      CBO    3 SBV  CAP  CAQ
CONECT      CAP    3 CBO  CAN  H36
CONECT      CAN    3 CAP  CBL  H37
CONECT      CBL    3 CAN  OBG  CAO
CONECT      OBG    2 CBL  CAB
CONECT      CAB    4 OBG  H38  H39  H40
CONECT      CAO    3 CBL  CAQ  H41
CONECT      CAQ    3 CBO  CAO  H42
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAY
CONECT      H11    1 CAY
CONECT      H12    1 CAZ
CONECT      H13    1 CAZ
CONECT      H14    1 NBF
CONECT      H15    1 CAM
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAJ
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CBR
CONECT      H22    1 CBD
CONECT      H23    1 CBD
CONECT      H24    1 CBC
CONECT      H25    1 CBC
CONECT      H26    1 CAS
CONECT      H27    1 CAT
CONECT      H28    1 CAC
CONECT      H29    1 CAC
CONECT      H30    1 CAC
CONECT      H31    1 CAR
CONECT      H32    1 CAI
CONECT      H33    1 CAU
CONECT      H34    1 CBB
CONECT      H35    1 CBB
CONECT      H36    1 CAP
CONECT      H37    1 CAN
CONECT      H38    1 CAB
CONECT      H39    1 CAB
CONECT      H40    1 CAB
CONECT      H41    1 CAO
CONECT      H42    1 CAQ
END   
HET    7TM             90
HETNAM     7TM 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TM thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TM -benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
FORMUL      7TM    C36 H42 N6 O5 S1

RESIDUE   7TO     74
CONECT      CAA    4 OBD  H1   H2   H3
CONECT      OBD    2 CAA  CBH
CONECT      CBH    3 OBD  CAR  CAQ
CONECT      CAR    3 CBH  CAT  H4
CONECT      CAT    3 CAR  CBK  H5
CONECT      CAQ    3 CBH  CAS  H6
CONECT      CAS    3 CAQ  CBK  H7
CONECT      CBK    3 CAT  CAS  SBT
CONECT      SBT    4 CBK  OAF  OAG  NBP
CONECT      OAF    1 SBT
CONECT      OAG    1 SBT
CONECT      NBP    3 SBT  CAZ  CBN
CONECT      CAZ    4 NBP  CBJ  H8   H9
CONECT      CBJ    3 CAZ  CAX  CBM
CONECT      CAX    3 CBJ  CBF  H10
CONECT      CBF    3 CAX  CAK  CAL
CONECT      CAK    2 CBF  NAC
CONECT      NAC    1 CAK
CONECT      CAL    3 CBF  CAU  H11
CONECT      CAU    3 CAL  CBM  H12
CONECT      CBM    3 CBJ  CAU  NBO
CONECT      NBO    3 CBM  CBA  CBB
CONECT      CBA    4 NBO  CBL  H13  H14
CONECT      CBL    3 CBA  CAV  NBQ
CONECT      CAV    3 CBL  NBC  H15
CONECT      NBC    2 CAV  CAW
CONECT      CAW    3 NBC  NBQ  H16
CONECT      NBQ    3 CBL  CAW  CAB
CONECT      CAB    4 NBQ  H17  H18  H19
CONECT      CBB    4 NBO  CBN  H20  H21
CONECT      CBN    4 NBP  CBB  CAY  H22
CONECT      CAY    4 CBN  CBG  H23  H24
CONECT      CBG    3 CAY  CAN  CAM
CONECT      CAN    3 CBG  CAP  H25
CONECT      CAP    3 CAN  CBI  H26
CONECT      CAM    3 CBG  CAO  H27
CONECT      CAO    3 CAM  CBI  H28
CONECT      CBI    3 CAP  CAO  OBE
CONECT      OBE    2 CBI  SBS
CONECT      SBS    4 OBE  OAD  OAE  CBR
CONECT      OAD    1 SBS
CONECT      OAE    1 SBS
CONECT      CBR    4 SBS  FAI  FAJ  FAH
CONECT      FAI    1 CBR
CONECT      FAJ    1 CBR
CONECT      FAH    1 CBR
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAR
CONECT      H5     1 CAT
CONECT      H6     1 CAQ
CONECT      H7     1 CAS
CONECT      H8     1 CAZ
CONECT      H9     1 CAZ
CONECT      H10    1 CAX
CONECT      H11    1 CAL
CONECT      H12    1 CAU
CONECT      H13    1 CBA
CONECT      H14    1 CBA
CONECT      H15    1 CAV
CONECT      H16    1 CAW
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBN
CONECT      H23    1 CAY
CONECT      H24    1 CAY
CONECT      H25    1 CAN
CONECT      H26    1 CAP
CONECT      H27    1 CAM
CONECT      H28    1 CAO
END   
HET    7TO             74
HETNAM     7TO 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TO thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TO -benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfo
HETNAM   4 7TO nate
FORMUL      7TO    C30 H28 F3 N5 O6 S2

RESIDUE   7TP     76
CONECT      CAA    4 OBB  H1   H2   H3
CONECT      OBB    2 CAA  CBG
CONECT      CBG    3 OBB  CAN  CAM
CONECT      CAN    3 CBG  CAQ  H4
CONECT      CAQ    3 CAN  CBJ  H5
CONECT      CAM    3 CBG  CAP  H6
CONECT      CAP    3 CAM  CBJ  H7
CONECT      CBJ    3 CAQ  CAP  SBR
CONECT      SBR    4 CBJ  OAD  OAE  NBP
CONECT      OAD    1 SBR
CONECT      OAE    1 SBR
CONECT      NBP    3 SBR  CAX  CBN
CONECT      CAX    4 NBP  CBI  H8   H9
CONECT      CBI    3 CAX  CAV  CBM
CONECT      CAV    3 CBI  CBH  H10
CONECT      CBH    3 CAV  CBL  CAO
CONECT      CBL    3 CBH  OBC  CAR
CONECT      OBC    2 CBL  CBF
CONECT      CAR    3 CBL  CAL  H11
CONECT      CAL    3 CAR  CBF  H12
CONECT      CBF    3 OBC  CAL  CAG
CONECT      CAG    3 CBF  OAC  H13
CONECT      OAC    1 CAG
CONECT      CAO    3 CBH  CAS  H16
CONECT      CAS    3 CAO  CBM  H17
CONECT      CBM    3 CBI  CAS  NBO
CONECT      NBO    3 CBM  CAY  CAZ
CONECT      CAY    4 NBO  CBK  H18  H19
CONECT      CBK    3 CAY  CAT  NBQ
CONECT      CAT    3 CBK  NBA  H20
CONECT      NBA    2 CAT  CAU
CONECT      CAU    3 NBA  NBQ  H21
CONECT      NBQ    3 CBK  CAU  CAB
CONECT      CAB    4 NBQ  H22  H23  H24
CONECT      CAZ    4 NBO  CBN  H25  H26
CONECT      CBN    4 NBP  CAZ  CAW  H27
CONECT      CAW    4 CBN  CBE  H28  H29
CONECT      CBE    3 CAW  CAJ  CAK
CONECT      CAJ    3 CBE  CAH  H30
CONECT      CAH    3 CAJ  CBD  H31
CONECT      CBD    3 CAH  OAF  CAI
CONECT      OAF    2 CBD  H32
CONECT      CAI    3 CBD  CAK  H33
CONECT      CAK    3 CBE  CAI  H34
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAN
CONECT      H5     1 CAQ
CONECT      H6     1 CAM
CONECT      H7     1 CAP
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAV
CONECT      H11    1 CAR
CONECT      H12    1 CAL
CONECT      H13    1 CAG
CONECT      H16    1 CAO
CONECT      H17    1 CAS
CONECT      H18    1 CAY
CONECT      H19    1 CAY
CONECT      H20    1 CAT
CONECT      H21    1 CAU
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAB
CONECT      H25    1 CAZ
CONECT      H26    1 CAZ
CONECT      H27    1 CBN
CONECT      H28    1 CAW
CONECT      H29    1 CAW
CONECT      H30    1 CAJ
CONECT      H31    1 CAH
CONECT      H32    1 OAF
CONECT      H33    1 CAI
CONECT      H34    1 CAK
END   
HET    7TP             76
HETNAM     7TP 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfony
HETNAM   2 7TP l]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrah
HETNAM   3 7TP ydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
FORMUL      7TP    C33 H32 N4 O6 S1

RESIDUE   7TQ     85
CONECT      CAA    4 OBG  H1   H2   H3
CONECT      OBG    2 CAA  CBM
CONECT      CBM    3 OBG  CAS  CAR
CONECT      CAS    3 CBM  CAU  H4
CONECT      CAU    3 CAS  CBP  H5
CONECT      CAR    3 CBM  CAT  H6
CONECT      CAT    3 CAR  CBP  H7
CONECT      CBP    3 CAU  CAT  SBW
CONECT      SBW    4 CBP  OAE  OAF  NBU
CONECT      OAE    1 SBW
CONECT      OAF    1 SBW
CONECT      NBU    3 SBW  CBB  CBS
CONECT      CBB    4 NBU  CBO  H8   H9
CONECT      CBO    3 CBB  CAY  CBR
CONECT      CAY    3 CBO  CBJ  H10
CONECT      CBJ    3 CAY  CAG  CAM
CONECT      CAG    2 CBJ  NAC
CONECT      NAC    1 CAG
CONECT      CAM    3 CBJ  CAV  H11
CONECT      CAV    3 CAM  CBR  H12
CONECT      CBR    3 CBO  CAV  NBT
CONECT      NBT    3 CBR  CBC  CBD
CONECT      CBC    4 NBT  CBQ  H13  H14
CONECT      CBQ    3 CBC  CAW  NBV
CONECT      CAW    3 CBQ  NBE  H15
CONECT      NBE    2 CAW  CAX
CONECT      CAX    3 NBE  NBV  H16
CONECT      NBV    3 CBQ  CAX  CAB
CONECT      CAB    4 NBV  H17  H18  H19
CONECT      CBD    4 NBT  CBS  H20  H21
CONECT      CBS    4 NBU  CBD  CBA  H22
CONECT      CBA    4 CBS  CBL  H23  H24
CONECT      CBL    3 CBA  CAO  CAN
CONECT      CAO    3 CBL  CAQ  H25
CONECT      CAQ    3 CAO  CBN  H26
CONECT      CAN    3 CBL  CAP  H27
CONECT      CAP    3 CAN  CBN  H28
CONECT      CBN    3 CAQ  CAP  OBH
CONECT      OBH    2 CBN  CBI
CONECT      CBI    3 OBH  OAD  NBF
CONECT      OAD    1 CBI
CONECT      NBF    3 CBI  CAZ  H29
CONECT      CAZ    4 NBF  CBK  H30  H31
CONECT      CBK    3 CAZ  CAK  CAL
CONECT      CAK    3 CBK  CAI  H32
CONECT      CAI    3 CAK  CAH  H33
CONECT      CAH    3 CAI  CAJ  H34
CONECT      CAJ    3 CAH  CAL  H35
CONECT      CAL    3 CBK  CAJ  H36
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAS
CONECT      H5     1 CAU
CONECT      H6     1 CAR
CONECT      H7     1 CAT
CONECT      H8     1 CBB
CONECT      H9     1 CBB
CONECT      H10    1 CAY
CONECT      H11    1 CAM
CONECT      H12    1 CAV
CONECT      H13    1 CBC
CONECT      H14    1 CBC
CONECT      H15    1 CAW
CONECT      H16    1 CAX
CONECT      H17    1 CAB
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CBD
CONECT      H21    1 CBD
CONECT      H22    1 CBS
CONECT      H23    1 CBA
CONECT      H24    1 CBA
CONECT      H25    1 CAO
CONECT      H26    1 CAQ
CONECT      H27    1 CAN
CONECT      H28    1 CAP
CONECT      H29    1 NBF
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CAK
CONECT      H33    1 CAI
CONECT      H34    1 CAH
CONECT      H35    1 CAJ
CONECT      H36    1 CAL
END   
HET    7TQ             85
HETNAM     7TQ 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TQ thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TQ -benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
FORMUL      7TQ    C37 H36 N6 O5 S1

RESIDUE   7TR     84
CONECT      CAA    4 CAW  H1   H2   H3
CONECT      CAW    4 CAA  NBP  H4   H5
CONECT      NBP    3 CAW  CAX  CBF
CONECT      CAX    4 NBP  CAB  H6   H7
CONECT      CAB    4 CAX  H8   H9   H10
CONECT      CBF    3 NBP  OAF  OBE
CONECT      OAF    1 CBF
CONECT      OBE    2 CBF  CBJ
CONECT      CBJ    3 OBE  CAN  CAM
CONECT      CAN    3 CBJ  CAL  H11
CONECT      CAL    3 CAN  CBH  H12
CONECT      CAM    3 CBJ  CAK  H13
CONECT      CAK    3 CAM  CBH  H14
CONECT      CBH    3 CAL  CAK  CAY
CONECT      CAY    4 CBH  CBO  H15  H16
CONECT      CBO    4 CAY  CBB  NBR  H17
CONECT      CBB    4 CBO  NBQ  H18  H19
CONECT      NBQ    3 CBB  CBA  CBN
CONECT      CBA    4 NBQ  CBM  H20  H21
CONECT      CBM    3 CBA  CAT  NBS
CONECT      CAT    3 CBM  NBC  H22
CONECT      NBC    2 CAT  CAU
CONECT      CAU    3 NBC  NBS  H23
CONECT      NBS    3 CBM  CAU  CAD
CONECT      CAD    4 NBS  H24  H25  H26
CONECT      CBN    3 NBQ  CAS  CBK
CONECT      CAS    3 CBN  CAJ  H27
CONECT      CAJ    3 CAS  CBG  H28
CONECT      CBG    3 CAJ  CAI  CAV
CONECT      CAI    2 CBG  NAE
CONECT      NAE    1 CAI
CONECT      CAV    3 CBG  CBK  H29
CONECT      CBK    3 CBN  CAV  CAZ
CONECT      CAZ    4 CBK  NBR  H30  H31
CONECT      NBR    3 CBO  CAZ  SBT
CONECT      SBT    4 NBR  OAG  OAH  CBL
CONECT      OAG    1 SBT
CONECT      OAH    1 SBT
CONECT      CBL    3 SBT  CAQ  CAR
CONECT      CAQ    3 CBL  CAO  H32
CONECT      CAO    3 CAQ  CBI  H33
CONECT      CBI    3 CAO  OBD  CAP
CONECT      OBD    2 CBI  CAC
CONECT      CAC    4 OBD  H34  H35  H36
CONECT      CAP    3 CBI  CAR  H37
CONECT      CAR    3 CBL  CAP  H38
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAW
CONECT      H5     1 CAW
CONECT      H6     1 CAX
CONECT      H7     1 CAX
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAM
CONECT      H14    1 CAK
CONECT      H15    1 CAY
CONECT      H16    1 CAY
CONECT      H17    1 CBO
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 CBA
CONECT      H21    1 CBA
CONECT      H22    1 CAT
CONECT      H23    1 CAU
CONECT      H24    1 CAD
CONECT      H25    1 CAD
CONECT      H26    1 CAD
CONECT      H27    1 CAS
CONECT      H28    1 CAJ
CONECT      H29    1 CAV
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CAQ
CONECT      H33    1 CAO
CONECT      H34    1 CAC
CONECT      H35    1 CAC
CONECT      H36    1 CAC
CONECT      H37    1 CAP
CONECT      H38    1 CAR
END   
HET    7TR             84
HETNAM     7TR 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-me
HETNAM   2 7TR thyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4
HETNAM   3 7TR -benzodiazepin-3-yl}methyl)phenyl diethylcarbamate
FORMUL      7TR    C34 H38 N6 O5 S1

RESIDUE   7UP     44
CONECT      N2     3 C1   H3   H1
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   H2
CONECT      C2     3 C1   C11  C3
CONECT      C11    3 C2   C10  H9
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   C12
CONECT      C6     3 C5   C7   H6
CONECT      C12    2 C7   C13
CONECT      C13    2 C12  C14
CONECT      C14    3 C13  C22  C15
CONECT      C22    3 C14  C21  H19
CONECT      C21    3 C22  C17  C20
CONECT      C17    3 C21  C16  C18
CONECT      C16    3 C17  C15  H11
CONECT      C15    3 C14  C16  H10
CONECT      C20    4 C21  C19  H18  H17
CONECT      C19    4 C20  N3   H16  H15
CONECT      N3     3 C19  C18  H14
CONECT      C18    4 C17  N3   H12  H13
CONECT      H3     1 N2
CONECT      H1     1 N2
CONECT      H2     1 N1
CONECT      H9     1 C11
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H6     1 C6
CONECT      H19    1 C22
CONECT      H11    1 C16
CONECT      H10    1 C15
CONECT      H18    1 C20
CONECT      H17    1 C20
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT      H14    1 N3
CONECT      H12    1 C18
CONECT      H13    1 C18
END   
HET    7UP             44
HETNAM     7UP 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalen
HETNAM   2 7UP e-2-carboximidamide
FORMUL      7UP    C22 H19 N3

RESIDUE   7X1     60
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 C5   N7   N18
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C8   O10  C13
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 C9   O12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  CL1
CONECT      CL1    1 C16
CONECT      N18    2 C6   C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C5   N20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    7X1             60
HETNAM     7X1 N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperi
HETNAM   2 7X1 din-1-ylpropoxy)quinazolin-4-amine
FORMUL      7X1    C24 H27 Cl1 N4 O4

RESIDUE   7X2     49
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C28
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C24
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   N8   N23
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  N23
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  O15  C18
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 C14  O17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  CL1
CONECT      CL1    1 C21
CONECT      N23    2 C7   C11
CONECT      C24    3 C5   C25  H24
CONECT      C25    3 C24  O26  C28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C28    3 C3   C25  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H24    1 C24
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    7X2             49
HETNAM     7X2 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXY
HETNAM   2 7X2 PHENYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      7X2    C20 H19 Cl1 N4 O5

RESIDUE   7X3     49
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C28
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C27
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   N9   N26
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N26
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  C15  C25
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C19
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    3 C16  O20  C22
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      C22    3 C19  O23  C25
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      C25    3 C14  C22  H25
CONECT      N26    2 C8   C12
CONECT      C27    3 C6   C28  H27
CONECT      C28    3 C3   C27  CL1
CONECT      CL1    1 C28
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    7X3             49
HETNAM     7X3 N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENY
HETNAM   2 7X3 L)-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      7X3    C19 H20 Cl1 N5 O4

RESIDUE   7X4     42
CONECT      C11    3 N12  N27  N10
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  N27
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C25
CONECT      C18    3 C17  O19  C22
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    3 C18  O21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C17  C24  CL2
CONECT      CL2    1 C25
CONECT      N27    2 C11  C15
CONECT      N1     3 S2  H1N1 H1N2
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C28
CONECT      N10    3 C11  C9   H10
CONECT      C28    3 C5   C9   H28
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H6     1 C6
CONECT      H28    1 C28
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    7X4             42
HETNAM     7X4 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2
HETNAM   2 7X4 -yl}amino)benzenesulfonamide
FORMUL      7X4    C17 H14 Cl1 N5 O4 S1

RESIDUE   7X5     43
CONECT      N1     3 C7   C6   H1
CONECT      C7     3 N1   N2   N4
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   N4
CONECT      N3     3 C10  C11  H3
CONECT      C11    3 N3   C12  C17
CONECT      C12    3 C11  O3   C14
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   O4  H131 H132
CONECT      O4     2 C13  C14
CONECT      C14    3 C12  O4   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N4     2 C7   C10
CONECT      C1     4 S1  H1C1 H1C2 H1C3
CONECT      S1     4 C1   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 S1   C3   C18
CONECT      C3     3 C2   C4   HA
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 C3
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    7X5             43
HETNAM     7X5 N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylp
HETNAM   2 7X5 henyl)pyrimidine-2,4-diamine
FORMUL      7X5    C18 H15 Cl1 N4 O4 S1

RESIDUE   7X6     45
CONECT      N2     3 C7   C6   H2
CONECT      C7     3 N2   N3   N5
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   N5
CONECT      N4     3 C10  C11  H4
CONECT      C11    3 N4   C12  C17
CONECT      C12    3 C11  O3   C14
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   O4  H131 H132
CONECT      O4     2 C13  C14
CONECT      C14    3 C12  O4   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N5     2 C7   C10
CONECT      C1     4 S1  H1C1 H1C2 H1C3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C2   H1
CONECT      C2     3 N1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      HA     1 C4
CONECT      H5     1 C5
END   
HET    7X6             45
HETNAM     7X6 N-[3-[[4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDI
HETNAM   2 7X6 N-2-YL]AMINO]PHENYL]METHANESULFONAMIDE
FORMUL      7X6    C18 H16 Cl1 N5 O4 S1

RESIDUE   7X7     50
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C6
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   O2  H5C1 H5C2
CONECT      O2     2 C5   C6
CONECT      C6     3 C4   O2   C7
CONECT      C7     3 C1   C6   N1
CONECT      N1     3 C7   C8   H1
CONECT      C8     3 N1   C9   N5
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N2   H10
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   N3   N5
CONECT      N3     3 C11  C12  HA
CONECT      C12    3 N3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C12  C16  H17
CONECT      N4     3 C16  C18  C21
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  O3  H191 H192
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21 H201 H202
CONECT      C21    4 N4   C20 H211 H212
CONECT      N5     2 C8   C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HA     1 N3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    7X7             50
HETNAM     7X7 N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLP
HETNAM   2 7X7 HENYL)PYRIMIDINE-2,4-DIAMINE
FORMUL      7X7    C21 H20 Cl1 N5 O3

RESIDUE   7X8     41
CONECT      N2     3 C7   C6   H2
CONECT      C7     3 N2   N3   N5
CONECT      N3     2 C7   C8
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   N5
CONECT      N4     3 C10  C11  H4
CONECT      C11    3 N4   C12  C17
CONECT      C12    3 C11  O2   C14
CONECT      O2     2 C12  C13
CONECT      C13    4 O2   O3  H131 H132
CONECT      O3     2 C13  C14
CONECT      C14    3 C12  O3   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  CL1
CONECT      CL1    1 C17
CONECT      N5     2 C7   C10
CONECT      N1     3 C1  H1N1 H1N2
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C18
CONECT      C18    3 C2   C6   H18
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H4     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      HA     1 C4
CONECT      H5     1 C5
END   
HET    7X8             41
HETNAM     7X8 3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2
HETNAM   2 7X8 -YL}AMINO)BENZAMIDE
FORMUL      7X8    C18 H14 Cl1 N5 O3

RESIDUE   7XY     66
CONECT      CAV    3 CBE  CBF  HAV
CONECT      CBE    3 CAV  CLF  CAN
CONECT      CLF    1 CBE
CONECT      CAN    3 CBE  CAM  HAN
CONECT      CAM    3 CAN  CAO  HAM
CONECT      CAO    3 CAM  CBF  HAO
CONECT      CBF    3 CAV  CAO  CAY
CONECT      CAY    4 CBF  NBL HAY1 HAY2
CONECT      NBL    3 CAY  CBD  CAZ
CONECT      CBD    3 NBL  OAB  CBC
CONECT      OAB    1 CBD
CONECT      CBC    3 CBD  OAE  OAA
CONECT      OAE    2 CBC HOAE
CONECT      OAA    1 CBC
CONECT      CAZ    4 NBL  CBG HAZ1 HAZ2
CONECT      CBG    3 CAZ  SBB  CAT
CONECT      SBB    2 CBG  CBJ
CONECT      CAT    3 CBG  CAU  HAT
CONECT      CAU    3 CAT  CBJ  HAU
CONECT      CBJ    3 SBB  CAU  SBM
CONECT      SBM    4 CBJ  OAC  OAD  NBA
CONECT      OAC    1 SBM
CONECT      OAD    1 SBM
CONECT      NBA    3 SBM  CAW HNBA
CONECT      CAW    4 NBA  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBK HAX1 HAX2
CONECT      CBK    4 CAX  CBI  CBH  HBK
CONECT      CBI    3 CBK  CAR  CAS
CONECT      CAR    3 CBI  CAK  HAR
CONECT      CAK    3 CAR  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAS  HAL
CONECT      CAS    3 CBI  CAL  HAS
CONECT      CBH    3 CBK  CAP  CAQ
CONECT      CAP    3 CBH  CAI  HAP
CONECT      CAI    3 CAP  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAQ  HAJ
CONECT      CAQ    3 CBH  CAJ  HAQ
CONECT      HAV    1 CAV
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HOAE    1 OAE
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNBA    1 NBA
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBK    1 CBK
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    7XY             66
HETNAM     7XY {(3-CHLOROBENZYL)[(5-{[(3,3-DIPHENYLPROPYL)AMINO]SULFON
HETNAM   2 7XY YL}-2-THIENYL)METHYL]AMINO}(OXO)ACETIC ACID
FORMUL      7XY    C29 H27 Cl1 N2 O5 S2

RESIDUE   7YG     54
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     4 N2   C5  H41C H42C
CONECT      C5     4 C4   N6  H51C H52C
CONECT      N6     3 C5   S7   H6
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C17  N21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N31
CONECT      C20    3 C19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H30
CONECT      N31    3 C19 H311 H312
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 N6
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    7YG             54
HETNAM     7YG 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)
HETNAM   2 7YG -N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
FORMUL      7YG    C20 H23 N7 O3 S1

RESIDUE   7Z3     29
CONECT      C1     4 N1   C2  H11C H12C
CONECT      N1     3 C1  H11N H12N
CONECT      C2     3 C1   C3   C11
CONECT      N2     3 C6   C7   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C11
CONECT      C7     4 N2   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 N2   C9  H101 H102
CONECT      C11    3 C2   C6   H11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
END   
HET    7Z3             29
HETSYN     7Z3 CC38513
HETNAM     7Z3 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE
FORMUL      7Z3    C11 H16 N2

RESIDUE   7Z5     42
CONECT      CAA    3 CAB  CAC  CAD
CONECT      CAB    3 CAA  CAE  NAF
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAA  OAH  OAI
CONECT      CAE    3 CAB  CAJ  HAE
CONECT      NAF    3 CAB  CAK HNAF
CONECT      CAG    3 CAC  CAJ  NAL
CONECT      OAH    1 CAD
CONECT      OAI    2 CAD HOAI
CONECT      CAJ    3 CAE  CAG  HAJ
CONECT      CAK    3 NAF  CAM  OAN
CONECT      NAL    3 CAG  CAO  CAP
CONECT      CAM    4 CAK  CAQ  HAM HAMA
CONECT      OAN    1 CAK
CONECT      CAO    4 NAL  CAR  HAO HAOA
CONECT      CAP    4 NAL  HAP HAPA HAPB
CONECT      CAQ    4 CAM  HAQ HAQA HAQB
CONECT      CAR    3 CAO  CAS  CAT
CONECT      CAS    3 CAR  CAU  HAS
CONECT      CAT    3 CAR  NAV  HAT
CONECT      CAU    3 CAS  CAW  HAU
CONECT      NAV    2 CAT  CAW
CONECT      CAW    3 CAU  NAV  HAW
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HNAF    1 NAF
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
END   
HET    7Z5             42
HETNAM     7Z5 5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)b
HETNAM   2 7Z5 enzoic acid
FORMUL      7Z5    C17 H19 N3 O3

RESIDUE   801     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   N2'  C6'
CONECT      N2'    2 C1'  C3'
CONECT      C3'    3 N2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    801             30
HETSYN     801 CRA_1801
HETNAM     801 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN
HETNAM   2 801 -3-OLATE
FORMUL      801    C13 H11 N5 O1

RESIDUE   802     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  F3'  C4'
CONECT      F3'    1 C3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    802             31
HETSYN     802 CRA_1802
HETNAM     802 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUO
HETNAM   2 802 ROBENZENOLATE
FORMUL      802    C14 H11 F1 N4 O1

RESIDUE   803     65
CONECT      C1     4 C2   C9   O4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C21  C4   H3
CONECT      C21    4 C3  H211 H212 H213
CONECT      C4     3 C3   C24  H4
CONECT      C24    3 C4   C5   C9
CONECT      C5     3 C24  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C20  C8   H7
CONECT      C20    4 C7  H201 H202 H203
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C1   C24  C8   H9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C22 H151 H152
CONECT      C22    3 C15  O2   O1
CONECT      O2     1 C22
CONECT      O1     2 C12  C22
CONECT      O4     2 C1   C23
CONECT      C23    3 O4   O5   C16
CONECT      O5     1 C23
CONECT      C16    4 C23  C19  C17  H16
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    803             65
HETSYN     803 MK-803; LOVALIP; MEVACOR
HETNAM     803 LOVASTATIN
FORMUL      803    C24 H36 O5

RESIDUE   804     60
CONECT      CAA    3 CAC  CAZ  HAA
CONECT      CAB    3 CAD  CAZ  HAB
CONECT      CAC    3 CAA  CBB  HAC
CONECT      CAD    3 CAB  CBB  HAD
CONECT      CAE    3 CAG  CBC  HAE
CONECT      CAF    3 CAH  CBC  HAF
CONECT      CAG    3 CAE  CBD  HAG
CONECT      CAH    3 CAF  CBD  HAH
CONECT      CAI    3 CAJ  CBA  HAI
CONECT      CAJ    3 CAI  CBF  HAJ
CONECT      CAK    3 CBA  CBG  HAK
CONECT      CAL    3 CBE  CBF  HAL
CONECT      CAM    4 CAO  CAQ  HAM HAMA
CONECT      CAN    4 CAP  CAR  HAN HANA
CONECT      CAO    4 CAM  NAS  HAO HAOA
CONECT      CAP    4 CAN  NAT  HAP HAPA
CONECT      CAQ    4 CAM  NAU  HAQ HAQA
CONECT      CAR    4 CAN  NAV  HAR HARA
CONECT      NAS    2 CAO  CAX
CONECT      NAT    2 CAP  CAY
CONECT      NAU    3 CAQ  CAX HNAU
CONECT      NAV    3 CAR  CAY HNAV
CONECT      NAW    3 CBE  CBG HNAW
CONECT      CAX    3 NAS  NAU  CAZ
CONECT      CAY    3 NAT  NAV  CBA
CONECT      CAZ    3 CAA  CAB  CAX
CONECT      CBA    3 CAI  CAK  CAY
CONECT      CBB    3 CAC  CAD  CBC
CONECT      CBC    3 CAE  CAF  CBB
CONECT      CBD    3 CAG  CAH  CBE
CONECT      CBE    3 CAL  NAW  CBD
CONECT      CBF    3 CAJ  CAL  CBG
CONECT      CBG    3 CAK  NAW  CBF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    804             60
HETSYN     804 DB1804
HETNAM     804 6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tet
HETNAM   2 804 rahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
FORMUL      804    C28 H27 N5

RESIDUE   806     68
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C6   N21 H121 H122
CONECT      N21    3 C12  C21  C24
CONECT      C21    3 N21  C22  C32
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 N21  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O
CONECT      C28    3 C24  C27  H28
CONECT      C29    3 C22  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C21  C31  H32
CONECT      O      2 C27  C41
CONECT      C41    4 O    C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N41 H431 H432
CONECT      N41    3 C43  C44  C46
CONECT      C44    4 N41  C45 H441 H442
CONECT      C45    4 C41  C44 H451 H452
CONECT      C46    3 N41  N42  C47
CONECT      N42    2 C46 HN42
CONECT      C47    4 C46 H471 H472 H473
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN42    1 N42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    806             68
HETSYN     806 ZK-806450
HETNAM     806 7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL
HETNAM   2 806 -9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID
FORMUL      806    C31 H31 N5 O1

RESIDUE   808     46
CONECT      C1     4 N3   C18  C47  H1
CONECT      N3     3 C1   S50  HN3
CONECT      C12    3 C28  C40  H12
CONECT      C18    4 C1   C21  H18 H18A
CONECT      C21    3 C18  C22  C46
CONECT      O21    2 C28  C35
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C25  C42
CONECT      C25    4 C24  C28  H25 H25A
CONECT      C28    3 C12  O21  C25
CONECT      C35    3 O21  C36  C40
CONECT      C36    4 C35  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      C40    3 C12  C35  H40
CONECT      C42    3 C24  C44  H42
CONECT      C44    3 C42  C46  H44
CONECT      C46    3 C21  C44  C47
CONECT      C47    4 C1   C46  H47 H47A
CONECT      S50    4 N3   O52  O53  C54
CONECT      O52    1 S50
CONECT      O53    1 S50
CONECT      C54    4 S50  C55  C57  H54
CONECT      C55    4 C54  H55 H55A H55B
CONECT      C57    4 C54  H57 H57A H57B
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
END   
HET    808             46
HETSYN     808 (S)-N-(5-((5-(trifluoromethyl)furan-2-yl)methyl)-2,3-di
HETSYN   2 808 hydro-1H-inden-2-yl)propane-2-sulfonamide
HETNAM     808 N-[(2S)-5-{[5-(trifluoromethyl)furan-2-yl]methyl}-2,3-d
HETNAM   2 808 ihydro-1H-inden-2-yl]propane-2-sulfonamide
FORMUL      808    C18 H20 F3 N1 O3 S1

RESIDUE   809     40
CONECT      O1     1 C5
CONECT      C5     3 O1   N1   C4
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C5   C3   C13
CONECT      C13    3 C4   C15  C14
CONECT      C15    3 C13  C17  C16
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C19    4 C17  O3   H19 H19A
CONECT      O3     2 C19  HO3
CONECT      C16    3 C15  N2   H16
CONECT      N2     3 C16  C18  C14
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C14    3 C13  N2   C1
CONECT      C1     3 C14  C2   H1
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    809             40
HETNAM     809 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3
HETNAM   2 809 ,4-e]indole-1,3(2H,6H)-dione
FORMUL      809    C19 H15 Cl1 N2 O3

RESIDUE   80A     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O15    2 C3   C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 C16  N23  H17 H17A
CONECT      N23    3 C17  C19  C22
CONECT      C19    4 N23  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N23  C21  H22 H22A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    80A             44
HETNAM     80A (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]meth
HETNAM   2 80A anol
FORMUL      80A    C18 H22 N2 O2

RESIDUE   80G     24
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C11  S8
CONECT      C9     3 C10  S8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  H11
CONECT      C12    4 C4   N13  H12 H12A
CONECT      N13    3 C12 HN13 HN1A
CONECT      S8     2 C7   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    80G             24
HETNAM     80G 1-(4-thiophen-2-ylphenyl)methanamine
FORMUL      80G    C11 H11 N1 S1

RESIDUE   812     43
CONECT      C1S    4 N1T  C1R  H1S H1SA
CONECT      N1T    3 C1S  C1P HN1T
CONECT      C1R    4 C1S  C1Q  H1R H1RA
CONECT      C1Q    4 C1R  C1P  H1Q H1QA
CONECT      C1P    4 N1T  C1Q  C1O  H1P
CONECT      C1O    4 C1P  O1N  H1O H1OA
CONECT      O1N    2 C1O  C1K
CONECT      C1K    3 O1N  C1J  C1L
CONECT      C1J    3 C1K  C1I  H1J
CONECT      C1I    3 C1J  C1H  H1I
CONECT      C1H    3 C1I  C1M  N1
CONECT      C1M    3 C1H  C1L  H1M
CONECT      C1L    3 C1K  C1M  H1L
CONECT      N1     3 C1H  C1G  HN1
CONECT      C1G    4 N1   C1C  H1G H1GA
CONECT      C1C    3 C1G  C1D  C1B
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 C1D  C1F  H1E
CONECT      C1F    3 C1E  C1A  H1F
CONECT      C1A    3 C1F  C1B  H1A
CONECT      C1B    3 C1C  C1A  H1B
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT     HN1T    1 N1T
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT      H1P    1 C1P
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1J    1 C1J
CONECT      H1I    1 C1I
CONECT      H1M    1 C1M
CONECT      H1L    1 C1L
CONECT      HN1    1 N1
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
END   
HET    812             43
HETNAM     812 N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
FORMUL      812    C18 H22 N2 O1

RESIDUE   814     91
CONECT      OAK    1 CBM
CONECT      CBM    3 OAK  CBJ  CBI
CONECT      CBJ    3 CBM  NAY  CBL
CONECT      NAY    3 CBJ  CBG  HAY
CONECT      CBG    3 NAY  OAJ  CBE
CONECT      OAJ    1 CBG
CONECT      CBE    3 CBG  CAD  CAO
CONECT      CAD    4 CBE HAD1 HAD2 HAD3
CONECT      CAO    3 CBE  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBQ  HAP
CONECT      CBQ    4 CAP  OBA  CBT  HBQ
CONECT      OBA    2 CBQ  CAB
CONECT      CAB    4 OBA HAB1 HAB2 HAB3
CONECT      CBT    4 CBQ  OBC  CBF  HBT
CONECT      OBC    2 CBT  CBD
CONECT      CBD    3 OBC  OAI  NAH
CONECT      OAI    1 CBD
CONECT      NAH    3 CBD HAH1 HAH2
CONECT      CBF    3 CBT  CAE  CAQ
CONECT      CAE    4 CBF HAE1 HAE2 HAE3
CONECT      CAQ    3 CBF  CBP  HAQ
CONECT      CBP    4 CAQ  CAG  CBR  HBP
CONECT      CAG    4 CBP HAG1 HAG2 HAG3
CONECT      CBR    4 CBP  OAM  CBS  HBR
CONECT      OAM    2 CBR  HAM
CONECT      CBS    4 CBR  OBB  CAX  HBS
CONECT      OBB    2 CBS  CAC
CONECT      CAC    4 OBB HAC1 HAC2 HAC3
CONECT      CAX    4 CBS  CBO HAX1 HAX2
CONECT      CBO    4 CAX  CAF  CAW  HBO
CONECT      CAF    4 CBO HAF1 HAF2 HAF3
CONECT      CAW    4 CBO  CBI HAW1 HAW2
CONECT      CBI    3 CBM  CAW  CBK
CONECT      CBK    3 CBI  OAZ  CBN
CONECT      OAZ    2 CBK  CAA
CONECT      CAA    4 OAZ HAA1 HAA2 HAA3
CONECT      CBN    3 CBK  OAL  CBL
CONECT      OAL    1 CBN
CONECT      CBL    3 CBJ  CBN  CBH
CONECT      CBH    3 CBL  CAU  CAV
CONECT      CAU    3 CBH  CAS  HAU
CONECT      CAS    3 CAU  CAR  HAS
CONECT      CAR    3 CAS  CAT  HAR
CONECT      CAT    3 CAR  CAV  HAT
CONECT      CAV    3 CBH  CAT  HAV
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HBQ    1 CBQ
CONECT      HBT    1 CBT
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAH1    1 NAH
CONECT     HAH2    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAQ    1 CAQ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HBR    1 CBR
CONECT      HAM    1 OAM
CONECT      HBS    1 CBS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBO    1 CBO
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAY    1 NAY
CONECT      HBP    1 CBP
END   
HET    814             91
HETNAM     814 [(3R,5S,6R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tet
HETNAM   2 814 ramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phe
HETNAM   3 814 nyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentae
HETNAM   4 814 n-10-yl] carbamate
FORMUL      814    C35 H45 N2 O9

RESIDUE   815     50
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C43
CONECT      C10    3 C3   C11 H101
CONECT      C11    3 C10  N12 H111
CONECT      N12    2 C11  C13
CONECT      C13    3 C4   N12  N42
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C29  C32  C43
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      N42    3 C13 H421 H422
CONECT      C43    4 C6   N28 H431 H432
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT     H421    1 N42
CONECT     H422    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    815             50
HETSYN     815 RPR208815
HETNAM     815 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQU
HETNAM   2 815 INOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
FORMUL      815    C21 H19 N5 O3 S2

RESIDUE   817     29
CONECT      N1     2 C1   HN1
CONECT      C2     3 N3   N4   S1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C2   C1   HN3
CONECT      C4     3 C10  C3   C5
CONECT      C6     3 C7   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      C9     4 C8   F1   F2   F3
CONECT      C10    3 C4   C8   H10
CONECT      C1     3 N1   N2   N3
CONECT      N4     2 C2   HN4
CONECT      S1     2 C2   C3
CONECT      C3     4 C4   S1   H31  H32
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C9   C10
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
END   
HET    817             29
HETSYN     817 3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMI
HETSYN   2 817 DOTHIOCARBAMATE
HETNAM     817 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIF
HETNAM   2 817 LUOROMETHYL-BENZENE
FORMUL      817    C10 H11 F3 N4 S1

RESIDUE   818    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  O13  H18
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      O13    2 C18 HO13
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
CONECT     HO13    1 O13
END   
HET    818            126
HETSYN     818 L-685,818
HETNAM     818 18-HYDROXYASCOMYCIN
FORMUL      818    C43 H69 N1 O13

RESIDUE   819     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   HN6
CONECT      C8     4 N6   C9   H8   H8A
CONECT      C9     3 C8   C12  C10
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C14  H11
CONECT      C14    3 C13  C11  N15
CONECT      N15    3 C14  C16  C21
CONECT      C16    3 N15  S17  N18
CONECT      S17    2 C16 HS17
CONECT      N18    2 C16  N20
CONECT      N20    2 N18  C21
CONECT      C21    3 N15  N20  C22
CONECT      C22    3 C21  C23  C32
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C28
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C28    3 C24  O29  C31
CONECT      O29    2 C28 HO29
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C22  C31  O33
CONECT      O33    2 C32 HO33
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HS17    1 S17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     HO33    1 O33
END   
HET    819             54
HETNAM     819 ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-s
HETNAM   2 819 ulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
FORMUL      819    C21 H24 N4 O4 S1

RESIDUE   81A     57
CONECT      S      4 O4   O5   C16  C27
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C16    4 S   H161 H162 H163
CONECT      C26    3 C25  C27  S20
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 S    C26  C28
CONECT      C2     3 C2A  C1   C3
CONECT      C2A    4 C2  H21A H22A H23A
CONECT      C6     3 C1   C5   O8
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O7
CONECT      O8     2 C6   S20
CONECT      S20    4 C26  O8   O21  O22
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      O7     2 C4   C10
CONECT      C10    4 O7   C14 H101 H102
CONECT      C14    4 C10  CEA  CEB  C15
CONECT      CEA    4 C14  CEB H141 H142
CONECT      CEB    4 C14  CEA H143 H144
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  N10
CONECT      N10    3 O16  C17  HE
CONECT      C17    3 N10  N11  N12
CONECT      N11    2 C17 HH12
CONECT      N12    3 C17 HH21 HH22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H21A    1 C2A
CONECT     H22A    1 C2A
CONECT     H23A    1 C2A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 CEA
CONECT     H142    1 CEA
CONECT     H143    1 CEB
CONECT     H144    1 CEB
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HE     1 N10
CONECT     HH12    1 N11
CONECT     HH21    1 N12
CONECT     HH22    1 N12
END   
HET    81A             57
HETNAM     81A 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-A
HETNAM   2 81A MIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
FORMUL      81A    C20 H25 N3 O7 S2

RESIDUE   821     75
CONECT      C1     3 C2   C56  H1
CONECT      C2     3 C1   N3   C10
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O9
CONECT      C5     4 C4   H51  H52  H53
CONECT      O9     1 C4
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C14  H12
CONECT      C14    4 N12  C15  C25  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  N26 H221 H222
CONECT      C25    3 C14  N26  O29
CONECT      N26    3 C22  C25  C30
CONECT      O29    1 C25
CONECT      C30    4 N26  C31 H301 H302
CONECT      C31    3 C30  C34  C38
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  C43
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      C43    3 C36  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C56    3 C1   C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  C65
CONECT      C60    3 C59  C61  C71
CONECT      C61    3 C56  C60  H61
CONECT      C65    4 C59  C66 H651 H652
CONECT      C66    3 C65  O69  O70
CONECT      O69    2 C66  H69
CONECT      O70    1 C66
CONECT      C71    3 C60  O72  H71
CONECT      O72    1 C71
CONECT      H1     1 C1
CONECT      H3     1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H69    1 O69
CONECT      H71    1 C71
END   
HET    821             75
HETSYN     821 RU82129
HETNAM     821 [4-((1Z)-2-(ACETYLAMINO)-3-{[1-(1,1'-BIPHENYL-4-YLMETHY
HETNAM   2 821 L)-2-OXOAZEPAN-3-YL]AMINO}-3-OXOPROP-1-ENYL)-2-FORMYLPH
HETNAM   3 821 ENYL]ACETIC ACID
FORMUL      821    C33 H33 N3 O6

RESIDUE   822     77
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C4   F12  F13  P14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      P14    4 C11  O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    2 P14  H16
CONECT      O17    2 P14  H17
CONECT      C18    4 C1   C19 H181 H182
CONECT      C19    4 C18  C22  N25  H19
CONECT      C22    3 C19  N23  O24
CONECT      N23    3 C22  C32  H23
CONECT      O24    1 C22
CONECT      N25    3 C19  C26  H25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C32    4 N23  C33  C49  H32
CONECT      C33    3 C32  N34  O37
CONECT      N34    3 C33  C38  C42
CONECT      O37    1 C33
CONECT      C38    4 N34  C39 H381 H382
CONECT      C39    4 C38  C46 H391 H392
CONECT      C42    4 N34  C43 H421 H422
CONECT      C43    3 C42  C58  C62
CONECT      C46    4 C39  C49 H461 H462
CONECT      C49    4 C32  C46 H491 H492
CONECT      C58    3 C43  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  C67
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C43  C61  H62
CONECT      C67    3 C60  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C67  C71  H72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H16    1 O16
xxCONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H32    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT      H72    1 C72
END   
HET    822             77
HETSYN     822 RU82209
HETNAM     822 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 822 YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE
FORMUL      822    C31 H34 F2 N3 O6 P1

RESIDUE   824     37
CONECT      O3     2 C19  HO3
CONECT      C19    3 O3   C20  C17
CONECT      C20    3 C19  C18  H20
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  N2
CONECT      C15    3 C16  C17  C13
CONECT      C17    3 C19  C15  H17
CONECT      C13    3 C15  C14  C4
CONECT      C14    3 C13  N2   C1
CONECT      N2     3 C16  C14  HN2
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C5   C6   HN1
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C14  C2   H1
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      HO3    1 O3
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    824             37
HETSYN     824 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
HETNAM     824 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DI
HETNAM   2 824 ONE
FORMUL      824    C20 H12 N2 O3

RESIDUE   825     48
CONECT      O57    1 C56
CONECT      C56    3 O57  C55  C20
CONECT      C55    3 C56  C62  C58
CONECT      C62    3 C55  C61  H62
CONECT      C61    3 C62  C60  H61
CONECT      C60    3 C61  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C55  C59  H58
CONECT      C20    4 C56  C4   C44  H20
CONECT      C4     3 C20  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C44    4 C20  C36  H44 H44A
CONECT      C36    3 C44  C37  C35
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  BR1  C39
CONECT      BR1    1 C38
CONECT      C39    3 C38  C40  C45
CONECT      C40    3 C39  C35  H40
CONECT      C35    3 C36  C40  H35
CONECT      C45    4 C39  F46  F47  P48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      P48    4 C45  O49  O50  O51
CONECT      O49    2 P48 HO49
CONECT      O50    1 P48
CONECT      O51    2 P48 HO51
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H20    1 C20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H35    1 C35
xxCONECT     HO49    1 O49
xxCONECT     HO51    1 O51
END   
HET    825             48
HETNAM     825 [{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difl
HETNAM   2 825 uoro)methyl]phosphonic acid
FORMUL      825    C22 H18 Br1 F2 O4 P1

RESIDUE   826     52
CONECT      O01    2 C02  HO1
CONECT      C02    3 O01  C03  C07
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  HC4
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  HC6
CONECT      C07    3 C02  C06  HC7
CONECT      C08    3 C05  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  N16
CONECT      C15    4 N10  C14 H151 H152
CONECT      N16    3 C14  C17  C23
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N16  C24 H231 H232
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O28  C29
CONECT      O28    2 C27  H28
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C24  C29  H30
CONECT      HO1    1 O01
CONECT      HC3    1 C03
CONECT      HC4    1 C04
CONECT      HC6    1 C06
CONECT      HC7    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    826             52
HETNAM     826 1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHEN
HETNAM   2 826 YL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
FORMUL      826    C25 H22 N2 O3

RESIDUE   829     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C07    3 C13  O15  N5'
CONECT      C08    3 C09  C13  H08
CONECT      C09    3 C08  N10  H09
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C07  C08  C12
CONECT      O15    1 C07
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C07  C5' HN5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H1'    1 C1'
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    829             42
HETNAM     829 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine
FORMUL      829    C15 H17 N5 O5

RESIDUE   82A     48
CONECT      C11    3 C10  N12  H11
CONECT      C14    3 C19  C10  N15
CONECT      N16    3 C18  N15 HN16
CONECT      C18    3 N16  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C26 CL25
CONECT      C26    3 C20  C24  H26
CONECT      C27    3 C3   C28  C34
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  F31  C32
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     4 C27  C2   N5   H3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   N12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C14  C9
CONECT      N12    3 C11  C8  HN12
CONECT      N15    2 C14  N16
CONECT     CL25    1 C24
CONECT      C28    3 C27  C29  H28
CONECT      F31    1 C30
CONECT      C32    3 C30 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C27  C32  H34
CONECT      H11    1 C11
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H28    1 C28
CONECT      H34    1 C34
END   
HET    82A             48
HETNAM     82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4
HETNAM   2 82A -(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXA
HETNAM   3 82A MIDE
FORMUL      82A    C22 H17 Cl2 F1 N4 O2

RESIDUE   82B     66
CONECT      O22    1 C20
CONECT      C20    3 O22  N21  N8
CONECT      N21    3 C20  C24  H21
CONECT      C24    4 N21  C25  C23  H24
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C23    4 C24  N31 H231 H232
CONECT      N31    3 C23  C36  C33
CONECT      C36    4 N31  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 N31  C34 H331 H332
CONECT      N8     3 C20  C4   C7
CONECT      C4     4 N8   C19  C18  C5
CONECT      C19    4 C4   C18 H191 H192
CONECT      C18    4 C4   C19 H181 H182
CONECT      C7     4 N8   C6  H71C H72C
CONECT      C6     3 C7   C5   C3
CONECT      C5     3 C4   C6   N1
CONECT      N1     2 C5   N2
CONECT      C3     3 C6   N2   N9
CONECT      N2     3 N1   C3   H2
CONECT      N9     3 C3   C10  H9
CONECT      C10    3 N9   O12  C11
CONECT      O12    1 C10
CONECT      C11    3 C10  N16  C13
CONECT      N16    3 C11  C32  C15
CONECT      C32    4 N16 H321 H322 H323
CONECT      C15    3 N16  C14  H15
CONECT      C14    3 C15  BR   C13
CONECT      BR     1 C14
CONECT      C13    3 C11  C14  H13
CONECT      H21    1 N21
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H2     1 N2
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H15    1 C15
END   
HET    82B             66
HETNAM     82B 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N
HETNAM   2 82B -[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro
HETNAM   3 82B -5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'
HETNAM   4 82B -carboxamide
FORMUL      82B    C26 H30 Br1 N7 O2

RESIDUE   82X     57
CONECT      C11    3 C12  C7  CL17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C7  CL16
CONECT      C19    3 C20  C22  O18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C24  H21
CONECT      C22    3 C19  C23  H22
CONECT      C23    3 C22  C24  S27
CONECT      C24    3 C21  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  S27  C28
CONECT      C29    3 C30  C28  H29
CONECT      C30    3 C29  C31  H30
CONECT      C1     4 C2   O18  H1   H1A
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   N4   C7
CONECT      N4     2 C3   O5
CONECT      O5     2 N4   C6
CONECT      C6     3 C2   O5   C8
CONECT      C7     3 C11  C15  C3
CONECT      C8     4 C6   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT     CL16    1 C15
CONECT     CL17    1 C11
CONECT      O18    2 C19  C1
CONECT      S27    2 C23  C26
CONECT      C28    3 C26  C29  C33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C32  O35  O36
CONECT      O35    2 C34 HO35
CONECT      O36    1 C34
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     HO35    1 O35
END   
HET    82X             57
HETNAM     82X 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 82X -4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid
FORMUL      82X    C28 H21 Cl2 N1 O4 S1

RESIDUE   830     44
CONECT      CAJ    3 CAF  CAV  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAV  HAK
CONECT      CAV    3 CAJ  CAK  OAS
CONECT      OAS    2 CAV  CAW
CONECT      CAW    3 OAS  CAM  CAL
CONECT      CAM    3 CAW  CAU  HAM
CONECT      CAL    3 CAW  CAH  HAL
CONECT      CAH    3 CAL  CAI  HAH
CONECT      CAI    3 CAH  CAU  HAI
CONECT      CAU    3 CAM  CAI  CAP
CONECT      CAP    4 CAU  CAN  HAP HAPA
CONECT      CAN    4 CAP  CAO  HAN HANA
CONECT      CAO    4 CAN  NAR  HAO HAOA
CONECT      NAR    3 CAO  CAT HNAR
CONECT      CAT    3 NAR  OAA  CAQ
CONECT      OAA    1 CAT
CONECT      CAQ    4 CAT  PAX  HAQ HAQA
CONECT      PAX    4 CAQ  OAC  OAD  OAB
CONECT      OAC    2 PAX KOAC
CONECT      OAD    2 PAX KOAD
CONECT      OAB    1 PAX
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAR    1 NAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     KOAC    1 OAC
CONECT     KOAD    1 OAD
END   
HET    830             44
HETNAM     830 dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}
HETNAM   2 830 ethyl)phosphonate
FORMUL      830    C17 H18 K2 N1 O5 P1

RESIDUE   831     62
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C29
CONECT      N1     3 C1   C2   C3
CONECT      O1     1 C22
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      F2     1 C29
CONECT      N2     2 N3   C11
CONECT      C3     4 N1   C4   H3   H3A
CONECT      F3     1 C29
CONECT      N3     3 N2   C12  C15
CONECT      C4     3 C3   C5   C9
CONECT      N4     2 C12  C13
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C20  C22  HN5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  C12
CONECT      C11    3 N2   C10  H11
CONECT      C12    3 N3   N4   C10
CONECT      C13    3 N4   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N5   C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 O1   N5   C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C29
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 F1   F2   F3   C27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
END   
HET    831             62
HETNAM     831 N-[3-(3-{4-[(dimethylamino)methyl]phenyl}pyrazolo[1,5-a
HETNAM   2 831 ]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
FORMUL      831    C29 H24 F3 N5 O1

RESIDUE   833     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  N15
CONECT      N13    3 C12  N14  C16
CONECT      N14    2 C10  N13
CONECT      N15    3 C12 HN15 HN1A
CONECT      C16    4 N13  H16 H16A H16B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    833             27
HETNAM     833 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
FORMUL      833    C11 H11 N3 O2

RESIDUE   834     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N9   N12
CONECT      CL8    1 C5
CONECT      N9     2 C7   C10
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C10  N12  C17
CONECT      N12    3 C7   C11  N18
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C17    4 C11  C24  C28  H17
CONECT      N18    3 N12  C19 HN18
CONECT      C19    3 N18  O34  C35
CONECT      C24    4 C17  H24 H24A H24B
CONECT      C28    4 C17  H28 H28A H28B
CONECT      O34    1 C19
CONECT      C35    3 C19  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O47
CONECT      C39    3 C38  C40  O50
CONECT      C40    3 C35  C39  C41
CONECT      C41    4 C40  H41 H41A H41B
CONECT      O47    2 C38  C48
CONECT      C48    4 O47  C49  H48 H48A
CONECT      C49    4 C48  O50  H49 H49A
CONECT      O50    2 C39  C49
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
END   
HET    834             54
HETSYN     834 N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-
HETSYN   2 834 1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxa
HETSYN   3 834 mide
HETNAM     834 N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imi
HETNAM   2 834 dazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-car
HETNAM   3 834 boxamide
FORMUL      834    C23 H24 Cl1 N3 O3

RESIDUE   839     46
CONECT      O5     1 C23
CONECT      C23    3 O5   O4   C21
CONECT      O4     2 C23  HO4
CONECT      C21    4 C23  C22 H211 H212
CONECT      C22    4 C21  N2  H221 H222
CONECT      N2     3 C22  C14  C16
CONECT      C14    3 N2   C13  C1
CONECT      C16    3 N2   C18  C15
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C19  H20
CONECT      C19    3 C20  O3   C17
CONECT      O3     2 C19  HO3
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C16  C17  C13
CONECT      C13    3 C14  C15  C4
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      C3     3 C4   C6   C2
CONECT      C6     3 C3   O2   N1
CONECT      O2     1 C6
CONECT      N1     3 C5   C6   HN1
CONECT      C2     3 C3   C1   C7
CONECT      C1     3 C14  C2   H1
CONECT      C7     3 C2   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HO3    1 O3
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    839             46
HETNAM     839 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-
HETNAM   2 839 C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
FORMUL      839    C23 H16 N2 O5

RESIDUE   83H     50
CONECT      C4     3 C5   C3   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C9   C47  H7   H7A
CONECT      C8     3 C9   C10  N7
CONECT      C9     3 C5   C7   C8
CONECT      C10    3 C8   C11  N13
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11  C47  H12 H12A
CONECT      C15    3 C11  C48  N14
CONECT      O24    1 C23
CONECT      C23    3 O24  N16  C17
CONECT      N16    3 C23  C27  C1
CONECT      C27    4 N16  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C17    4 C23  C26  C25  C2
CONECT      C26    4 C17  H26 H26A H26B
CONECT      C25    4 C17  H25 H25A H25B
CONECT      C2     3 C17  C3   C1
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   N16  C2
CONECT      N7     3 C4   C8   HN7
CONECT      C47    4 C7   C12  H47 H47A
CONECT      C48    4 C15  H48 H48A H48B
CONECT      N14    2 C15  N13
CONECT      N13    3 C10  N14 HN13
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT     HN13    1 N13
END   
HET    83H             50
HETSYN     83H 8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyr
HETSYN   2 83H azolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole
HETNAM     83H 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazo
HETNAM   2 83H lo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)
HETNAM   3 83H -one
FORMUL      83H    C21 H24 N4 O1

RESIDUE   840     58
CONECT      C1     3 C2   O20  N28
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 C4   C6   O19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C9   C11  C12  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C10  C11  C13  C15
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 C8   C15  O34  H14
CONECT      C15    4 C12  C14  O16  C17
CONECT      O16    2 C10  C15
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C4   H18 H18A H18B
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      C21    3 C22  O32  O33
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  O31
CONECT      C24    3 C23  C25  N28
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C1   C24 HN28
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    2 C21 HO32
CONECT      O33    1 C21
CONECT      O34    2 C14 HO34
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN28    1 N28
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT     HO34    1 O34
END   
HET    840             58
HETSYN     840 2,4-dihydroxy-3-({3-[(1aR,2R,3R,3aS,7S,7aS,7bR)-3-hydro
HETSYN   2 840 xy-2,7-dimethyl-6-oxo-2,3,7,7a-tetrahydro-6H-2,7b-epoxy
HETSYN   3 840 -1a,3a-methanocyclopropa[a]naphthalen-7(1H)-yl]propanoy
HETSYN   4 840 l}amino)benzoic acid
HETNAM     840 Platensimycin A1
FORMUL      840    C24 H25 N1 O8

RESIDUE   842     67
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N3   O25
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C26  H4
CONECT      C5     4 C4   C6   O35  H5
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C13  C14
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C16  N21  C24
CONECT      N21    2 N20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 N20  C23  H24
CONECT      O25    1 C2
CONECT      C26    4 C4   C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  F33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  F34
CONECT      C32    3 C27  C31  H32
CONECT      F33    1 C29
CONECT      F34    1 C31
CONECT      O35    2 C5  HO35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     HO35    1 O35
END   
HET    842             67
HETNAM     842 N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1
HETNAM   2 842 H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide
FORMUL      842    C27 H32 F2 N4 O2

RESIDUE   843     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O30
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C11
CONECT      P7     4 O8   O9   O10  O30
CONECT      O8     2 P7   H8
CONECT      O9     1 P7
CONECT      O10    2 P7   H10
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  N15  H12
CONECT      C13    3 C12  N14  O19
CONECT      N14    3 C13  C20  H14
CONECT      N15    3 C12  C16  H15
CONECT      C16    3 N15  C17  O18
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C16
CONECT      O19    1 C13
CONECT      C20    4 N14  C21  C26  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    3 C20  N25  O29
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C54  C58
CONECT      O29    1 C26
CONECT      O30    2 C3   P7
CONECT      C54    3 C28  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C63
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C28  C57  H58
CONECT      C63    3 C56  C64  C68
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C63  C67  H68
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 O8
xxCONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H68    1 C68
END   
HET    843             75
HETSYN     843 RU81843
HETNAM     843 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 843 YL]-O-PHOSPHONOTYROSINAMIDE
FORMUL      843    C30 H34 N3 O7 P1

RESIDUE   844     57
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C10
CONECT      C04    3 C03  O05  C07
CONECT      O05    2 C04  C06
CONECT      C06    4 O05 H061 H062 H063
CONECT      C07    3 C04  C08  O29
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C11
CONECT      C10    3 C03  C09  H10
CONECT      C11    3 C09  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 C11  N15  H16
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C20  C24  C28
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 N23  C27 H281 H282
CONECT      O29    2 C07  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H10    1 C10
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    844             57
HETNAM     844 1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}pip
HETNAM   2 844 erazine
FORMUL      844    C24 H27 N3 O3

RESIDUE   845     58
CONECT      N1     3 C2   N5   C6
CONECT      C2     3 N1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C15
CONECT      N5     3 N1   C4   H5
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C2   N24  O27
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13  C19  H14
CONECT      C15    4 C4   F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 N14  C20  O21
CONECT      C20    4 C19  N22  C23  H20
CONECT      O21    1 C19
CONECT      N22    3 C20 H221 H222
CONECT      C23    4 C20 H231 H232 H233
CONECT      N24    3 C12  N25  H24
CONECT      N25    2 N24  C26
CONECT      C26    3 N25  O27  C28
CONECT      O27    2 C12  C26
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  N36
CONECT      C33    3 C28  C32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    3 C32  C35  H36
CONECT      H5     1 N5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H24    1 N24
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 N36
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    845             58
HETNAM     845 N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRI
HETNAM   2 845 FLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE
FORMUL      845    C24 H22 F3 N7 O2

RESIDUE   846     79
CONECT      C1     3 N2   N7   O1
CONECT      C2     4 C20  N2  H21A  H22
CONECT      C3     4 C4   C31  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C61  N7   H6
CONECT      C7     4 C70  N7   H71  H72
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  N26  O26
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 C29  N27  H28
CONECT      C29    3 C28  S29  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    4 C7   C71  C72  H70
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C70  C71 H721 H722
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      N26    3 C26  C27  HN6
CONECT      N27    2 C27  C28
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O26    1 C26
CONECT      S29    2 C27  C29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT      HN6    1 N26
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    846             79
HETSYN     846 INHIBITOR Q8467 OF DUPONT MERCK
HETNAM     846 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXA
HETNAM   2 846 HYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-
HETNAM   3 846 DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE
FORMUL      846    C34 H36 N4 O4 S1

RESIDUE   847     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31B
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    1 CWX
CONECT      C6X    4 CVX  C7X H42A H42B
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    1 C7X
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     H31B    1 CVX
CONECT     H42A    1 C6X
CONECT     H42B    1 C6X
CONECT     HC4'    1 C4'
END   
HET    847             41
HETSYN     847 CRA_16847
HETNAM     847 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-B
HETNAM   2 847 ROMO-4-OXIDOPHENYL)SUCCINATE
FORMUL      847    C18 H13 Br1 N4 O5 2-

RESIDUE   848     27
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   O8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H9   H9A
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 C10  N12  H11
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
END   
HET    848             27
HETNAM     848 2-(pyridin-3-ylmethoxy)aniline
FORMUL      848    C12 H12 N2 O1

RESIDUE   849     56
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   N7
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   F28
CONECT      C10    3 C8   C21  C25
CONECT      C11    4 C2   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    3 C10  C22  O26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C10  C24  H25
CONECT      O26    2 C21  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      F28    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT      H25    1 C25
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    849             56
HETNAM     849 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPER
HETNAM   2 849 IDIN-1-YL}-N-METHYLETHANAMINE
FORMUL      849    C23 H28 F1 N3 O1

RESIDUE   84A     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      S7     4 C3   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7  HN10 HN1A
CONECT      N11    3 C6   C12  N15
CONECT      C12    3 N11  C13  C19
CONECT      C13    3 C12  N14  H13
CONECT      C14    4 FE1  C15  C18  H14
CONECT      N14    2 C13  N15
CONECT      C15    3 FE1  C14  C16
CONECT      N15    2 N11  N14
CONECT      C16    3 FE1  C15  C17
CONECT      C17    3 FE1  C16  C18
CONECT      C18    3 FE1  C14  C17
CONECT      C19    4 FE1  C12  C20  C23
CONECT      C20    3 FE1  C19  C21
CONECT      C21    3 FE1  C20  C22
CONECT      C22    3 FE1  C21  C23
CONECT      C23    3 FE1  C19  C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    84A             34
HETNAM     84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamid
HETNAM   2 84A e
FORMUL      84A    C18 H8 Fe1 N4 O2 S1

RESIDUE   84T     56
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  N    O5'
CONECT      O2P    1 P
CONECT      N      3 P    C    H
CONECT      C      3 N    CA   O
CONECT      CA     4 C    CB   OH   HA
CONECT      CB     4 CA   CG   OHB  HB
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      OHB    2 CB   HHB
CONECT      OH     2 CA   HH
CONECT      O      1 C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HC
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9  HC1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
xxCONECT      H1P    1 O1P
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HH     1 OH
CONECT      HG     1 CG
CONECT      HHB    1 OHB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC1'    1 C1'
END   
HET    84T             56
HETNAM     84T [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-y
HETNAM   2 84T l]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoy
HETNAM   3 84T l]phosphonamidic acid
FORMUL      84T    C16 H25 N6 O8 P1

RESIDUE   851     72
CONECT      O16    1 C15
CONECT      C15    3 O16  C8   N17
CONECT      C8     4 C15  C9   N7   H8
CONECT      C9     4 C8   C14  C10  H9
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N17    3 C15  C21  C18
CONECT      C21    4 N17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 N17  C19  C22  H18
CONECT      C22    3 C18  N26  S23
CONECT      N26    2 C22  C25
CONECT      C25    3 N26  C30  C24
CONECT      C30    3 C25  C29  C31
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C24  H27
CONECT      C24    3 C25  C27  S23
CONECT      S23    2 C22  C24
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
END   
HET    851             72
HETNAM     851 N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benz
HETNAM   2 851 othiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alan
HETNAM   3 851 inamide
FORMUL      851    C29 H36 N4 O2 S1

RESIDUE   852     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  H38
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C76  H40
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C76    3 C40  O78  O79
CONECT      O78    2 C76  H78
CONECT      O79    1 C76
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 O38
CONECT      H40    1 C40
CONECT      H42    1 O42
CONECT      H78    1 O78
END   
HET    852             81
HETSYN     852 RU85052
HETNAM     852 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 852 AN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID
FORMUL      852    C34 H35 N3 O9

RESIDUE   853     78
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C71
CONECT      C5     3 C4   C6   C68
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C1   C11 H101 H102
CONECT      C11    4 C10  C14  N17  H11
CONECT      C14    3 C11  N15  O16
CONECT      N15    3 C14  C24  H15
CONECT      O16    1 C14
CONECT      N17    3 C11  C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C24    4 N15  C25  C39  H24
CONECT      C25    3 C24  N26  O27
CONECT      N26    3 C25  C28  C32
CONECT      O27    1 C25
CONECT      C28    4 N26  C29 H281 H282
CONECT      C29    4 C28  C36 H291 H292
CONECT      C32    4 N26  C33 H321 H322
CONECT      C33    3 C32  C46  C50
CONECT      C36    4 C29  C39 H361 H362
CONECT      C39    4 C24  C36 H391 H392
CONECT      C46    3 C33  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  C55
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C33  C49  H50
CONECT      C55    3 C48  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      C68    3 C5   O69  O70
CONECT      O69    2 C68  H69
CONECT      O70    1 C68
CONECT      C71    4 C4   C72 H711 H712
CONECT      C72    3 C71  O75  O76
CONECT      O75    2 C72  H75
CONECT      O76    1 C72
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H69    1 O69
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H75    1 O75
END   
HET    853             78
HETSYN     853 RU85053
HETNAM     853 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-
HETNAM   2 853 3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID
FORMUL      853    C33 H35 N3 O7

RESIDUE   854     42
CONECT      O3     1 S
CONECT      S      4 O3   O2   N    C8
CONECT      O2     1 S
CONECT      N      3 S    C7   C3
CONECT      C7     4 N    C6   H1   H2
CONECT      C6     4 C7   C5   H3   H4
CONECT      C5     4 C6   C4   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 N    C4   C2   H9
CONECT      C2     3 C3   O1   O
CONECT      O1     1 C2
CONECT      O      2 C2   C1
CONECT      C1     4 O    C    H10  H11
CONECT      C      4 C1   H12  H13  H14
CONECT      C8     4 S    C9   H15  H16
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H17
CONECT      C13    3 C14  C12  H18
CONECT      C12    3 C13  C11  H19
CONECT      C11    3 C12  C10  H20
CONECT      C10    3 C9   C11  H21
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H14    1 C
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C14
CONECT      H18    1 C13
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C10
END   
HET    854             42
HETNAM     854 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
FORMUL      854    C15 H21 N1 O4 S1

RESIDUE   855     39
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   N24
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C18  N5
CONECT      C12    3 C17  C13  N5
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  N15  H16
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C18    3 C10  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  N24
CONECT      N24    2 C8   C23
CONECT      N5     3 C10  C12 H141
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H141    1 N5
CONECT      H16    1 C16
END   
HET    855             39
HETNAM     855 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-ami
HETNAM   2 855 ne
FORMUL      855    C19 H15 N5

RESIDUE   857     62
CONECT      C21    3 C24  C10  H21
CONECT      C24    3 C21  C25  H24
CONECT      C25    3 C24  C6   N2
CONECT      C6     3 C25  C7   H6
CONECT      C7     3 C6   C10  O3
CONECT      C10    3 C21  C7   CL
CONECT      C11    3 N3   C12  C20
CONECT      N3     2 C11  C9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   O1
CONECT      C8     3 C13  C9   H8
CONECT      C9     3 N3   C8   H9
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  O4
CONECT      C17    3 C16  C1   H17
CONECT      C1     3 C17  C18  H1
CONECT      C18    3 C14  C1   O1
CONECT      C19    3 N2   N4   O4
CONECT      N2     3 C25  C19  HN2
CONECT      N4     2 C15  C19
CONECT      CL     1 C10
CONECT      O1     2 C13  C18
CONECT      O4     2 C16  C19
CONECT      C20    3 C11  O2   N5
CONECT      O2     1 C20
CONECT      N5     3 C20  C22  HN5
CONECT      C22    4 N5  H221 H222 H223
CONECT      O3     2 C7   C23
CONECT      C23    4 O3   C5  H231 H232
CONECT      N1     3 C2   C5   C26
CONECT      C2     4 N1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C23  N1   C4   H5
CONECT      C26    4 N1  H261 H262 H263
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    857             62
HETNAM     857 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]metho
HETNAM   2 857 xy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyrid
HETNAM   3 857 ine-2-carboxamide
FORMUL      857    C26 H26 Cl1 N5 O4

RESIDUE   858    145
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61 H62A
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19  H18 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      C58    3 C59  C60  O12
CONECT      C59    3 C58  C62  H59
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C63  C64
CONECT      C62    3 C59  C63  H62
CONECT      C63    3 C61  C62  N65
CONECT      C64    3 C61  C66  H64
CONECT      N65    3 C63  C66  C67
CONECT      C66    3 C64  N65  H66
CONECT      C67    4 N65  C68 H671 H672
CONECT      C68    4 C67 H681 H682 H683
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32  C58
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      HO6    1 O6
CONECT     HO10    1 O10
END   
HET    858            145
HETSYN     858 L-709,858
HETNAM     858 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN
FORMUL      858    C53 H78 N2 O12

RESIDUE   859     39
CONECT      C1     3 N2   N6   N14
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C1   C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C19 HO21
CONECT      C22    3 C9   N23  O24
CONECT      N23    3 C22 H231 H232
CONECT      O24    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    859             39
HETNAM     859 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZ
HETNAM   2 859 AMIDE
FORMUL      859    C17 H15 N5 O2

RESIDUE   85A     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O21
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C28  HN7
CONECT      CL8    1 C5
CONECT      C9     2 N10  C18
CONECT      N10    1 C9
CONECT      N11    3 C3   C12  H11
CONECT      C12    3 N11  N13  O14
CONECT      N13    3 C12  C15  H13
CONECT      O14    1 C12
CONECT      C15    3 N13  N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  O25
CONECT      C18    3 C9   C17  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H20
CONECT      O21    2 C2   C22
CONECT      C22    4 O21  C26 H221 H222
CONECT      C23    4 C24  C27 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C17  C24
CONECT      C26    4 C22  C27 H261 H262
CONECT      C27    4 C23  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      H20    1 C20
CONECT      H13    1 N13
CONECT      H11    1 N11
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    85A             56
HETSYN     85A 7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIO
HETSYN   2 85A XA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(
HETSYN   3 85A 21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE
HETNAM     85A 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,1
HETNAM   2 85A 2,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODI
HETNAM   3 85A OXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE
FORMUL      85A    C23 H22 Cl1 N7 O3

RESIDUE   861     67
CONECT      O6     1 S
CONECT      S      4 O6   O5   C18  N
CONECT      O5     1 S
CONECT      C18    4 S    C19  H1   H2
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H3
CONECT      C23    3 C24  C22  H4
CONECT      C22    3 C23  C21  H5
CONECT      C21    3 C22  C20  H6
CONECT      C20    3 C19  C21  H7
CONECT      N      3 S    C17  C13
CONECT      C17    4 N    C16  H8   H9
CONECT      C16    4 C17  C15  H10  H11
CONECT      C15    4 C16  C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 N    C14  C12  H16
CONECT      C12    3 C13  O4   O3
CONECT      O4     1 C12
CONECT      O3     2 C12  C11
CONECT      C11    4 O3   C10  H17  H18
CONECT      C10    4 C11  C9   H19  H20
CONECT      C9     4 C10  C3   H21  H22
CONECT      C3     3 C9   C2   C4
CONECT      C2     3 C3   C1   H23
CONECT      C4     3 C3   C5   H24
CONECT      C5     3 C4   O2   C6
CONECT      O2     2 C5   C8
CONECT      C8     4 O2   H25  H26  H27
CONECT      C6     3 C5   O1   C1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H28  H29  H30
CONECT      C1     3 C2   C6   O
CONECT      O      2 C1   C
CONECT      C      4 O    H31  H32  H33
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C22
CONECT      H6     1 C21
CONECT      H7     1 C20
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C2
CONECT      H24    1 C4
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C8
CONECT      H28    1 C7
CONECT      H29    1 C7
CONECT      H30    1 C7
CONECT      H31    1 C
CONECT      H32    1 C
CONECT      H33    1 C
END   
HET    861             67
HETNAM     861 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl
HETNAM   2 861 )piperidine-2-carboxylate
FORMUL      861    C25 H33 N1 O7 S1

RESIDUE   864     60
CONECT      C1     4 C2   C3   C15  H1
CONECT      C2     3 C1   O13  O14
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      O13    2 C2  HO13
CONECT      O14    1 C2
CONECT      C15    4 C1   P24 H151 H152
CONECT      P24    4 C15  C25  O34  O35
CONECT      C25    4 P24  C26  N29  H25
CONECT      C26    4 C25  C27  C28  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      N29    3 C25  C30 HN29
CONECT      C30    3 N29  O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C36 H331 H332
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      C36    3 C33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HO13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN29    1 N29
CONECT     H331    1 C33
CONECT     H332    1 C33
xxCONECT     HO35    1 O35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    864             60
HETNAM     864 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYL
HETNAM   2 864 OXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]
HETNAM   3 864 PROPANOIC ACID
FORMUL      864    C22 H29 N2 O6 P1

RESIDUE   866     58
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   C3   C17
CONECT      C3     4 N1   C4   H3   H3A
CONECT      C4     4 C3   O1   C5   C16
CONECT      O1     2 C4   HO1
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   HN2
CONECT      C6     3 N2   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   N3   H8
CONECT      N3     2 C8   N4
CONECT      N4     3 N3   C9   C10
CONECT      C9     3 C7   N4   N5
CONECT      N5     3 C9   HN5 HN5A
CONECT      C10    3 N4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C4   F2   F3   F4
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      F4     1 C16
CONECT      C17    3 N1   O3   C18
CONECT      O3     1 C17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  CL1  C20
CONECT      CL1    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  CL2
CONECT      CL2    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    866             58
HETNAM     866 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethy
HETNAM   2 866 l)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-f
HETNAM   3 866 luorophenyl)-1H-pyrazole-4-carboxamide
FORMUL      866    C23 H21 Cl2 F4 N5 O3

RESIDUE   869     57
CONECT      O30    2 C31  C29
CONECT      C31    4 O30 H311 H312 H313
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C6
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 O30  C24  C28
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S11
CONECT      C6     3 C26  C1   C5
CONECT      C7     4 C1   H71  H72  H73
CONECT      C9     3 C15  C18  C8
CONECT      C15    3 C9   N16  O19
CONECT      C18    3 C9   N17  H18
CONECT      N16    3 C15  N17  C20
CONECT      N17    2 C18  N16
CONECT      O19    2 C15  H19
CONECT      C8     3 C2   C9   O10
CONECT      O10    1 C8
CONECT      S11    4 C5   O13  O12  C14
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C14    4 S11 H141 H142 H143
CONECT      C20    4 N16  C21  C22  C23
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C20 H231 H232 H233
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    869             57
HETSYN     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULF
HETSYN   2 869 ONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
HETNAM     869 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFO
HETNAM   2 869 NYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE
FORMUL      869    C23 H26 N2 O5 S1

RESIDUE   86A     62
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  C24 H331 H332
CONECT      C24    4 C33  C30 H241 H242
CONECT      C30    3 C24  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C26  P24  H25
CONECT      C26    4 C25  C28  C27  H26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C27    4 C26 H271 H272 H273
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
xxCONECT     HO35    1 O35
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    86A             62
HETNAM     86A (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY
HETNAM   2 86A {(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSP
HETNAM   3 86A HORYL]OXY}ACETIC ACID
FORMUL      86A    C22 H29 N4 O6 P1

RESIDUE   870     45
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C16  N2
CONECT      C16    3 C19  C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      N2     3 C19 HN21 HN22
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    870             45
HETNAM     870 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5
HETNAM   2 870 -DICHLOROBENZENESULFONAMIDE
FORMUL      870    C20 H15 Cl2 N3 O4 S1

RESIDUE   872     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F9
CONECT      C6     3 C1   C5   F41
CONECT      F9     1 C5
CONECT      F10    1 C2
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15  N20  H12
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  N19  O22
CONECT      N19    3 C16  C25  C30
CONECT      N20    3 C12 H201 H202
CONECT      O22    1 C16
CONECT      C25    4 N19  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O39
CONECT      C30    4 N19  C29  C37  H30
CONECT      C37    4 C30  C42 H371 H372
CONECT      O39    1 C29
CONECT      F41    1 C6
CONECT      C42    4 C37  F45  F46  F47
CONECT      F45    1 C42
CONECT      F46    1 C42
CONECT      F47    1 C42
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    872             47
HETNAM     872 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]
HETNAM   2 872 -3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
FORMUL      872    C17 H19 F6 N3 O2

RESIDUE   876     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   P26
CONECT      C4     3 C3   C5   P69
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71 H72A
CONECT      C8     4 C7   C9   N11  H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C9   C16  H10
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12 H131 H132 H133
CONECT      O14    1 C12
CONECT      O15    1 C9
CONECT      C16    4 N10  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 C16  N21  O25
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    3 C23  C27  C31
CONECT      O25    1 C22
CONECT      P26    4 C3   O73  O74  O75
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      C32    3 C29  C59  C63
CONECT      C59    3 C32  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C32  C62  H63
CONECT      P69    4 C4   O70  O71  O72
CONECT      O70    2 P69  H70
CONECT      O71    1 P69
CONECT      O72    2 P69  H72
CONECT      O73    1 P26
CONECT      O74    2 P26  H74
CONECT      O75    2 P26  H75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT     H72A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
xxCONECT      H70    1 O70
xxCONECT      H72    1 O72
xxCONECT      H74    1 O74
xxCONECT      H75    1 O75
END   
HET    876             79
HETSYN     876 RU83876
HETNAM     876 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-
HETNAM   2 876 YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
FORMUL      876    C30 H35 N3 O9 P2

RESIDUE   877     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   BR
CONECT      C9     4 C3   C10  H91  H92
CONECT      C10    3 C9   N13  O15
CONECT      N13    3 C10  C14 HN13
CONECT      C14    3 N13  N16  C20
CONECT      O15    1 C10
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  N33
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      N33    3 C19 H331 H332
CONECT      C34    2 C18  N1
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      BR     1 C6
CONECT      N1     1 C34
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN13    1 N13
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    877             46
HETNAM     877 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5
HETNAM   2 877 -DIMETHOXYPHENYL)ACETAMIDE
FORMUL      877    C18 H19 Br1 N4 O4

RESIDUE   878     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I19
CONECT      C10    3 C4   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      I19    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H18    1 O18
END   
HET    878             22
HETSYN     878 NOVO NORDISK A/S COMPOUND
HETNAM     878 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      878    C9 H6 I1 N1 O5

RESIDUE   879     53
CONECT      C1     3 C2   C4   H1
CONECT      N1     2 C14  C16
CONECT      O1     2 C19  C20
CONECT      CL1    1 C21
CONECT      C2     3 C1   C9   H2
CONECT      N2     2 C15  C16
CONECT      C3     3 C12  C13  H3
CONECT      N3     2 C24  C25
CONECT      C4     3 C1   C18  H4
CONECT      N4     3 C22  C23  C26
CONECT      C5     3 C7   C17  H5
CONECT      N5     3 C25  HN5 HN5A
CONECT      C6     3 C8   C17  H6
CONECT      C7     3 C5   C19  H7
CONECT      C8     3 C6   C19  H8
CONECT      C9     3 C2   C21  H9
CONECT      C10    3 C11  C22  H10
CONECT      C11    3 C10  C23  H11
CONECT      C12    3 C3   C24  H12
CONECT      C13    3 C3   C25  H13
CONECT      C14    3 N1   C20  H14
CONECT      C15    3 N2   C20  H15
CONECT      C16    3 N1   N2   H16
CONECT      C17    3 C5   C6   C22
CONECT      C18    3 C4   C21  C23
CONECT      C19    3 O1   C7   C8
CONECT      C20    3 O1   C14  C15
CONECT      C21    3 CL1  C9   C18
CONECT      C22    3 N4   C10  C17
CONECT      C23    3 N4   C11  C18
CONECT      C24    3 N3   C12  C26
CONECT      C25    3 N3   N5   C13
CONECT      C26    4 N4   C24  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    879             53
HETNAM     879 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-
HETNAM   2 879 1H-pyrrol-1-yl}methyl)pyridin-2-amine
FORMUL      879    C26 H20 Cl1 N5 O1

RESIDUE   87Y     42
CONECT      N2     3 C3   C1   H2
CONECT      C3     3 N2   O8   C7
CONECT      O8     1 C3
CONECT      C7     3 C3   N10  C6
CONECT      N10    2 C7   C12
CONECT      C12    3 N10  C15  C11
CONECT      C15    4 C12  O16 H152 H151
CONECT      O16    2 C15  H16
CONECT      C11    4 C12  C14  C13  N9
CONECT      C14    4 C11  C17 H142 H141
CONECT      C13    4 C11 H133 H132 H131
CONECT      N9     3 C11  C6   H9
CONECT      C6     3 C7   N9   N4
CONECT      N4     2 C6   C1
CONECT      C1     3 N2   N4   N5
CONECT      N5     3 C1   H52  H51
CONECT      C17    4 C14  C18 H172 H171
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 N2
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT      H16    1 O16
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H9     1 N9
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    87Y             42
HETSYN     87Y 2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDR
HETSYN   2 87Y O-3H-PTERIDIN-4-ONE; 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METH
HETSYN   3 87Y YL-7-[2-PHENYLETHYL]-PTERIN
HETNAM     87Y 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-
HETNAM   2 87Y PTERIN
FORMUL      87Y    C16 H19 N5 O2

RESIDUE   880     69
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  H061 H062
CONECT      C7     4 C6   C10 H071 H072
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C60  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C55  C59 H601 H602
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
END   
HET    880             69
HETNAM     880 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-
HETNAM   2 880 3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
FORMUL      880    C27 H34 Cl2 N6

RESIDUE   881     89
CONECT      NAA    3 CBJ HNAA HNAB
CONECT      NAB    3 CBK HNAC HNAD
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAC  NBA  HAG
CONECT      CAH    3 CAD  NBB  HAH
CONECT      CAI    3 CAE  CBN  HAI
CONECT      CAJ    3 CAF  CBO  HAJ
CONECT      CAK    3 CAO  CBL  HAK
CONECT      CAL    3 CAP  CBM  HAL
CONECT      CAM    3 CAN  CBR  HAM
CONECT      CAN    3 CAM  CBS  HAN
CONECT      CAO    3 CAK  CBT  HAO
CONECT      CAP    3 CAL  CBU  HAP
CONECT      CAQ    3 CBL  CBP  HAQ
CONECT      CAR    3 CBM  CBQ  HAR
CONECT      CAS    4 CAW  NBC  HAS HASA
CONECT      CAT    4 CAX  NBC  HAT HATA
CONECT      CAU    4 CAY  NBD  HAU HAUA
CONECT      CAV    4 CAZ  NBD  HAV HAVA
CONECT      CAW    4 CAS  CBV  HAW HAWA
CONECT      CAX    4 CAT  CBV  HAX HAXA
CONECT      CAY    4 CAU  CBW  HAY HAYA
CONECT      CAZ    4 CAV  CBW  HAZ HAZA
CONECT      NBA    2 CAG  CBN
CONECT      NBB    2 CAH  CBO
CONECT      NBC    3 CAS  CAT HNBC
CONECT      NBD    3 CAU  CAV HNBD
CONECT      NBE    2 CBJ  CBL
CONECT      NBF    2 CBK  CBM
CONECT      OBG    2 CBP  CBV
CONECT      OBH    2 CBQ  CBW
CONECT      OBI    2 CBR  CBS
CONECT      CBJ    3 NAA  NBE  CBN
CONECT      CBK    3 NAB  NBF  CBO
CONECT      CBL    3 CAK  CAQ  NBE
CONECT      CBM    3 CAL  CAR  NBF
CONECT      CBN    3 CAI  NBA  CBJ
CONECT      CBO    3 CAJ  NBB  CBK
CONECT      CBP    3 CAQ  OBG  CBT
CONECT      CBQ    3 CAR  OBH  CBU
CONECT      CBR    3 CAM  OBI  CBT
CONECT      CBS    3 CAN  OBI  CBU
CONECT      CBT    3 CAO  CBP  CBR
CONECT      CBU    3 CAP  CBQ  CBS
CONECT      CBV    4 CAW  CAX  OBG  HBV
CONECT      CBW    4 CAY  CAZ  OBH  HBW
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBC    1 NBC
CONECT     HNBD    1 NBD
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
END   
HET    881             89
HETSYN     881 DB1880
HETNAM     881 N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-
HETNAM   2 881 4,1-diyl]}dipyridine-2-carboximidamide
FORMUL      881    C38 H40 N8 O3

RESIDUE   882     76
CONECT      N1     3 C4   C6   C2
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 C4   C27  C1
CONECT      C6     4 N1   C13  C14  H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C10    4 C11  C9  H101 H102
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      C28    3 C22  F2   C19
CONECT      O7     2 C36  HO7
CONECT      C36    3 O7   O6   C35
CONECT      O6     1 C36
CONECT      C35    4 C36  C11 H351 H352
CONECT      C11    4 C10  C35  O3   H11
CONECT      O3     2 C11  HO3
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C14    4 C6  H141 H142 H143
CONECT      C2     3 N1   C1   C3
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      F2     1 C28
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C32  HN2
CONECT      C32    3 C17  C26  N2
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HO7    1 O7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT      H29    1 C29
END   
HET    882             76
HETNAM     882 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-
HETNAM   2 882 1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      882    C33 H34 F2 N2 O5

RESIDUE   885     35
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   CL
CONECT      CL     1 C7
CONECT      N1     3 C5  HN11 HN12
CONECT      S1     4 C4   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C8   C11
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10  C12  H11
CONECT      C12    3 C11  O3   O4
CONECT      O3     2 C12  HO3
CONECT      O4     1 C12
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO3    1 O3
END   
HET    885             35
HETSYN     885 1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-
HETSYN   2 885 2-CARBOXYLIC ACID
HETNAM     885 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
FORMUL      885    C12 H15 Cl1 N2 O4 S1

RESIDUE   886     67
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   N1   H41
CONECT      C5     3 C4   O1   O2
CONECT      O1     1 C5
CONECT      O2     2 C5  H21O
CONECT      N1     3 C4   S1  H1N1
CONECT      S1     4 N1   O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10 H111
CONECT      C12    3 C9   C13  C17
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C12  C16 H171
CONECT      C18    4 C15  O5  H181 H182
CONECT      O5     2 C18  C19
CONECT      C19    3 O5   C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      C25    3 C22  O6   C26
CONECT      O6     1 C25
CONECT      C26    4 C25  C27  C28 H261
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT     H21O    1 O2
CONECT     H1N1    1 N1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    886             67
HETNAM     886 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfo
HETNAM   2 886 nyl)-D-valine
FORMUL      886    C28 H31 N1 O6 S1

RESIDUE   887     53
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  C42
CONECT      O17    2 C1   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  O33
CONECT      C29    3 C20  C28  H29
CONECT      O32    2 C27  C38
CONECT      O33    2 C28  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C38    4 O32 H381 H382 H383
CONECT      C42    3 C13  N43  O45
CONECT      N43    3 C42  C44  H43
CONECT      C44    4 N43  C46  C47  H44
CONECT      O45    1 C42
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C44  C46 H471 H472
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H43    1 N43
CONECT      H44    1 C44
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    887             53
HETNAM     887 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphth
HETNAM   2 887 alene-1-carboxamide
FORMUL      887    C25 H22 N2 O4

RESIDUE   888     50
CONECT      C1     3 C2   C6   N14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S11
CONECT      S11    4 C6   N12  O46  O47
CONECT      N12    2 S11  C13
CONECT      C13    3 N12  N14  C15
CONECT      N14    3 C1   C13 H211
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  O29
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C18  C20  C31
CONECT      C20    3 C15  N19  O30
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O29    2 C16 H212
CONECT      O30    1 C20
CONECT      C31    4 N19  C32 H311 H312
CONECT      C32    4 C31  C35 H321 H322
CONECT      C35    4 C32  C38  C7   H35
CONECT      C38    4 C35 H381 H382 H383
CONECT      O46    1 S11
CONECT      O47    1 S11
CONECT      C7     4 C35  H71  H72  H73
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H211    1 N14
CONECT     H212    1 O29
END   
HET    888             50
HETNAM     888 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy
HETNAM   2 888 -1-(3-methylbutyl)quinolin-2(1H)-one
FORMUL      888    C21 H21 N3 O4 S1

RESIDUE   889     57
CONECT      O26    1 C25
CONECT      C25    3 O26  C14  N24
CONECT      C14    4 C25  C20  C15  H14
CONECT      C20    4 C14  C19 H201 H202
CONECT      C19    4 C20  N17 H191 H192
CONECT      N17    3 C19  C18  C16
CONECT      C18    4 N17 H181 H182 H183
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N24    3 C25  C1   C21
CONECT      C1     4 N24  C2  H11C H12C
CONECT      C21    4 N24  C22  C23  C3
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C3     3 C21  N4   C2
CONECT      N4     3 C3   N5   H4
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C2   N7
CONECT      C2     3 C1   C3   C6
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   O13  C9
CONECT      O13    1 C8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    889             57
HETNAM     889 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,
HETNAM   2 889 4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUT
HETNAM   3 889 ANAMIDE
FORMUL      889    C19 H31 N5 O2

RESIDUE   88A     55
CONECT      O2     1 S
CONECT      S      4 O2   O1   C1   C21
CONECT      O1     1 S
CONECT      C1     4 S   H11C H12C H13C
CONECT      C21    3 S    C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C2
CONECT      C2     3 C18  C6   C3
CONECT      C6     3 C2   N3   N1
CONECT      N3     2 C6   C7
CONECT      C7     3 N3   N2   N4
CONECT      N2     2 C7   N1
CONECT      N1     3 C6   N2   C5
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C5   C3   HB
CONECT      C3     3 C2   C4   H3
CONECT      N4     3 C7   C8   H4
CONECT      C8     3 N4   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  N5
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      N5     3 C11  C17  C14
CONECT      C17    4 N5   C16 H171 H172
CONECT      C16    4 C17  O3  H161 H162
CONECT      O3     2 C16  C15
CONECT      C15    4 O3   C14 H151 H152
CONECT      C14    4 N5   C15 H141 H142
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H3     1 C3
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      HB     1 C4
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88A             55
HETSYN     88A [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyr
HETSYN   2 88A idin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
HETNAM     88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[
HETNAM   2 88A 1,2,4]triazolo[1,5-a]pyridin-2-amine
FORMUL      88A    C23 H23 N5 O3 S1

RESIDUE   88N     62
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 C19  N16  O18
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C21  C19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H16    1 N16
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88N             62
HETNAM     88N {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO
HETNAM   2 88N PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
FORMUL      88N    C25 H27 N3 O6 S1

RESIDUE   88Q     40
CONECT      O5     2 C11  H5
CONECT      C11    4 O5   C10 H111 H112
CONECT      C10    4 C11  C9   O4   C12
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      O4     2 C10  H4
CONECT      C12    4 C10  O6  H121 H122
CONECT      O6     2 C12  C7
CONECT      C7     4 C8   O6   C5   H7
CONECT      C5     4 C7   O3   C4   HA
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C2  H61C H62C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C6   C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     4 C2   O1  H11C H12C
CONECT      O1     2 C1   H1
CONECT      H5     1 O5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 O4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT      HA     1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 O2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 O1
END   
HET    88Q             40
HETNAM     88Q 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydrox
HETNAM   2 88Q ymethyl)-L-manno-decitol
FORMUL      88Q    C12 H22 O6

RESIDUE   88R     32
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      C11    4 C6   C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT      C16    3 C12  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H15    1 O15
CONECT      H18    1 O18
END   
HET    88R             32
HETNAM     88R 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID
FORMUL      88R    C12 H14 O6

RESIDUE   88S     33
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C17    3 N19  N16  O18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N3     2 C4   C2
CONECT      N19    3 C17 H191 H192
CONECT      N11    3 C7   C12  H11
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      S10    2 C9   C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H16    1 N16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88S             33
HETNAM     88S N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE
FORMUL      88S    C12 H14 N4 O2 S1

RESIDUE   88V     61
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C22    3 C23  C27  C21
CONECT      C25    3 C24  C26  C28
CONECT      C4     3 C5   C9   N3
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C30    3 C29  O31  O32
CONECT      C33    3 C29  O34  O35
CONECT      C17    3 N19  N16  O18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C22  C20 H211 H212
CONECT      C28    4 C25  C29 H281 H282
CONECT      C14    4 C12  C15 H141 H142
CONECT      C20    4 C21  N19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C29    4 C30  C33  C28  H29
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N19    3 C17  C20  H19
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O18    1 C17
CONECT      O32    2 C30  H32
CONECT      O35    2 C33  H35
CONECT      S10    2 C9   C2
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H29    1 C29
CONECT      H32    1 O32
CONECT      H35    1 O35
CONECT      H19    1 N19
CONECT      H16    1 N16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    88V             61
HETNAM     88V (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OX
HETNAM   2 88V OPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID
FORMUL      88V    C24 H26 N4 O6 S1

RESIDUE   88W     39
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C2     4 C1   N3   H21  H22
CONECT      C17    3 C12  C16  H17
CONECT      C15    3 C14  C16  N20
CONECT      C12    3 C13  C17  N11
CONECT      C16    3 C17  C15  S18
CONECT      C19    3 C21  N20  S18
CONECT      C9     3 C8   N11  O10
CONECT      C4     3 N3   N6   O5
CONECT      C21    4 C19 H211 H212 H213
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   N6  H71C H72C
CONECT      N20    2 C15  C19
CONECT      N3     3 C2   C4   H3
CONECT      N11    3 C12  C9   H11
CONECT      N6     3 C4   C7   H6
CONECT      O10    1 C9
CONECT      O5     1 C4
CONECT      S18    2 C16  C19
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 N6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H3     1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    88W             39
HETSYN     88W 3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-
HETNAM     88W N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl
HETNAM   2 88W )-beta-alaninamide
FORMUL      88W    C14 H18 N4 O2 S1

RESIDUE   88X     33
CONECT      CAA    3 CAB  NAD  OAJ
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  NAF  CAN
CONECT      NAD    2 CAA  CAE
CONECT      CAE    3 NAD  NAF  NAI
CONECT      NAF    3 CAC  CAE  CAG
CONECT      CAG    3 NAF  CAH  HAG
CONECT      CAH    3 CAG  NAI  CAK
CONECT      NAI    3 CAE  CAH HNAI
CONECT      OAJ    1 CAA
CONECT      CAK    3 CAH  CAL  OAM
CONECT      CAL    3 CAK  CAP  CAT
CONECT      OAM    1 CAK
CONECT      CAN    4 CAC  CAO H1AN H2AN
CONECT      CAO    4 CAN H1AO H2AO H3AO
CONECT      CAP    3 CAL  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAL  CAS  HAT
CONECT      HAB    1 CAB
CONECT      HAG    1 CAG
CONECT     HNAI    1 NAI
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AO    1 CAO
CONECT     H2AO    1 CAO
CONECT     H3AO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    88X             33
HETNAM     88X 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)
HETNAM   2 88X -one
FORMUL      88X    C15 H13 N3 O2

RESIDUE   88Z     80
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O14
CONECT      O11    2 C1   C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      O13    2 C2   C23
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      N22    3 C18  C32 HN22
CONECT      C23    4 O13  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  H30 H30A
CONECT      C31    4 N26  C30  H31 H31A
CONECT      C32    3 N22  C33  O36
CONECT      C33    4 C32  C34  C45  C46
CONECT      C34    3 C33  N35  O37
CONECT      N35    3 C34  C38 HN35
CONECT      O36    1 C32
CONECT      O37    1 C34
CONECT      C38    3 N35  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  F44
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT      F44    1 C41
CONECT      C45    4 C33  C46  H45 H45A
CONECT      C46    4 C33  C45  H46 H46A
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN35    1 N35
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
END   
HET    88Z             80
HETNAM     88Z N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)qu
HETNAM   2 88Z inolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane
HETNAM   3 88Z -1,1-dicarboxamide
FORMUL      88Z    C34 H34 F2 N4 O6

RESIDUE   891     47
CONECT      C16    3 N15  N17  N19
CONECT      C13    3 C11  C12  C14
CONECT      C11    3 C13  C10  H11
CONECT      C12    3 C13  N8   N17
CONECT      C10    3 C11  O20  C9
CONECT      C1     4 C2   C3   N19  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C5     4 S4   H5   H5A  H5B
CONECT      N8     3 C12  C9   C22
CONECT      C3     4 C1   S4   H3   H3A
CONECT      F29    1 C25
CONECT      C25    3 F29  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C21  H23
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  F28  C21
CONECT      F28    1 C27
CONECT      C21    3 C23  C27  O20
CONECT      O20    2 C10  C21
CONECT      C9     3 C10  N8   O18
CONECT      O18    1 C9
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C16  C14
CONECT      N17    2 C16  C12
CONECT      C22    4 N8   H22 H22A H22B
CONECT      N19    3 C16  C1  HN19
CONECT      S4     4 C5   C3   O6   O7
CONECT      O6     1 S4
CONECT      O7     1 S4
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN19    1 N19
END   
HET    891             47
HETNAM     891 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(m
HETNAM   2 891 ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-
HETNAM   3 891 one
FORMUL      891    C18 H18 F2 N4 O4 S1

RESIDUE   892     54
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C02  H01
CONECT      C02    3 N01  C01  C04
CONECT      C01    3 C02  C05  H2
CONECT      C04    3 C02  C07  H04
CONECT      C07    3 C04  C06  H07
CONECT      C06    3 C07  C05  S02
CONECT      C05    3 C01  C06  H05
CONECT      S02    4 C06  O05  O03  N02
CONECT      O05    1 S02
CONECT      O03    1 S02
CONECT      N02    3 S02 H021 H022
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H01    1 N01
CONECT      H2     1 C01
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H05    1 C05
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    892             54
HETNAM     892 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 892 SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
FORMUL      892    C23 H18 Br2 N2 O7 S2

RESIDUE   893     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O22
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C3   N1   H91  H92
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   C14  O1
CONECT      C14    3 C8   N16  C20
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  C18  O36
CONECT      C18    3 C17  C19  C34
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      O22    2 C5   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C34    2 C18  N35
CONECT      N35    1 C34
CONECT      O36    2 C17  C37
CONECT      C37    4 O36  C7  H371 H372
CONECT      C7     4 C37  H71  H72  H73
CONECT      O1     1 C8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    893             44
HETSYN     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE; 5
HETSYN   2 893 -CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBO
HETSYN   3 893 XAMIDE
HETNAM     893 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARB
HETNAM   2 893 OXAMIDE
FORMUL      893    C18 H19 N3 O4

RESIDUE   894     52
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     4 C4   C6  H9C1 H9C2
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     4 C9   S1  H6C1 H6C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    894             52
HETNAM     894 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 894 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFON
HETNAM   3 894 AMIDE
FORMUL      894    C17 H24 Cl1 N3 O5 S2

RESIDUE   895     50
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C6   H9
CONECT      S1     4 O2   O1   N1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S6     2 C1   C4
CONECT      C6     3 C9   S1   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    895             50
HETNAM     895 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 895 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFON
HETNAM   3 895 AMIDE
FORMUL      895    C17 H22 Cl1 N3 O5 S2

RESIDUE   896     55
CONECT      O2     1 C21
CONECT      C21    3 O2   N2   C17
CONECT      N2     3 C21  C6   C22
CONECT      C6     4 N2   C5  H6C1 H6C2
CONECT      C5     4 C6  H5C1 H5C2 H5C3
CONECT      C22    4 N2   C24  C23  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C17    3 C21  C16  C18
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C15  O3
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C20  C18
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    3 C17  C19  H18
CONECT      O3     2 C14  C1
CONECT      C1     4 O3   C7  H1C1 H1C2
CONECT      C7     4 C1   C8   N3   H7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N3     3 C7   C9   H3
CONECT      C9     3 N3   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H22    1 C22
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    896             55
HETNAM     896 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAM
HETNAM   2 896 INO)PROPYL]OXY}BENZAMIDE
FORMUL      896    C21 H29 N3 O2

RESIDUE   897     71
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C7     4 C8   N3   C1   H7
CONECT      N3     3 C7   C9   H3
CONECT      C9     3 N3   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N4   H11
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      C1     4 C7   O3  H1C1 H1C2
CONECT      O3     2 C1   C14
CONECT      C14    3 O3   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C20  C18
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C18  C16  C21
CONECT      C21    3 C17  O2   N2
CONECT      O2     1 C21
CONECT      N2     3 C21  C22  C6
CONECT      C22    4 N2   C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C6     4 N2   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     3 C5   O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   C3   H1
CONECT      C3     4 N1   C25  C26  C2
CONECT      C25    4 C3  H251 H252 H253
CONECT      C26    4 C3  H261 H262 H263
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H7     1 C7
CONECT      H3     1 N3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 N1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
END   
HET    897             71
HETNAM     897 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHY
HETNAM   2 897 L-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
FORMUL      897    C26 H38 N4 O3

RESIDUE   898     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      S2     2 C1   C4
CONECT      C4     3 C3   S2   C5
CONECT      C5     3 C4   C6  H51C
CONECT      C6     3 C5   S1  H61C
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C50  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C50    3 C12  O3   N2
CONECT      O3     1 C50
CONECT      N2     3 C14  C50  C15
CONECT      C15    3 N2   C21  C22
CONECT      C21    3 C15  F1   C24
CONECT      F1     1 C21
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C24  C28
CONECT      C24    3 C21  C27  H24
CONECT      C28    4 C27  C8   N3   H28
CONECT      C8     4 C28 H81C H82C H83C
CONECT      N3     3 C28  C9   C7
CONECT      C9     4 N3  H91C H92C H93C
CONECT      C7     4 N3  H71C H72C H73C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H61C    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    898             53
HETNAM     898 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIM
HETNAM   2 898 ETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]
HETNAM   3 898 ETHENESULFONAMIDE
FORMUL      898    C20 H23 Cl1 F1 N3 O3 S2

RESIDUE   89I     54
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C41
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N52
CONECT      N6     2 C1   C5
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N43
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C18    3 N19  C23  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  N32
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  C42
CONECT      C27    4 C28  N32 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C20  C27  C31
CONECT      C41    2 C3   C42
CONECT      C42    2 C23  C41
CONECT      N43    3 C11  C44  C48
CONECT      C44    4 N43 H441 H442 H443
CONECT      C48    4 N43 H481 H482 H483
CONECT      N52    3 C5  H521 H522
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H521    1 N52
CONECT     H522    1 N52
END   
HET    89I             54
HETNAM     89I 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN
HETNAM   2 89I -3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
FORMUL      89I    C23 H24 N6 O1

RESIDUE   89P     59
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   O5   C8
CONECT      O5     2 C4   N6
CONECT      N6     2 O5   C7
CONECT      C7     3 N6   C8   C30
CONECT      C8     3 C4   C7   C9
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C17  C25  H26
CONECT      C27    3 C22  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT      C30    3 C7   C31  C36
CONECT      C31    3 C30 CL32  C33
CONECT     CL32    1 C31
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C30  C35 CL37
CONECT     CL37    1 C36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HO29    1 O29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    89P             59
HETNAM     89P 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 89P -4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
FORMUL      89P    C29 H22 Cl2 N2 O4

RESIDUE   8AC     28
CONECT      NAA    3 CAD HNAA HNAB
CONECT      OAB    1 CAK
CONECT      OAC    2 CAK HOAC
CONECT      CAD    4 NAA  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 OAB  OAC  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    8AC             28
HETSYN     8AC 8-aminocaprylic acid
HETNAM     8AC 8-aminooctanoic acid
FORMUL      8AC    C8 H17 N1 O2

RESIDUE   8AD     49
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD5  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 ND2  CD4 HD51 HD52
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    8AD             49
HETNAM     8AD 9-AMINO-(N-(2-DIMETHYLAMINO)BUTYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 8AD E
FORMUL      8AD    C20 H24 N4 O1

RESIDUE   8AG     68
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O2P    1 P
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3A
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H21N H22N
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     4 N9   N7   N29  H88
CONECT      N29    3 C8   C30  C32
CONECT      C30    3 N29  C45  O44
CONECT      C45    4 C30 H451 H452 H453
CONECT      O44    1 C30
CONECT      C32    3 N29  C31  C33
CONECT      C31    3 C32  C36  H31
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  C1
CONECT      C34    3 C35  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C1     3 C35  C39  HA
CONECT      C39    3 C1   C38  C43
CONECT      C38    3 C39  C37  C40
CONECT      C37    3 C34  C38  H37
CONECT      C43    3 C39  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C42  C40  H41
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      HA     1 C1
CONECT      H37    1 C37
CONECT      H43    1 C43
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H3A    1 O3'
CONECT      H41    1 C41
CONECT      H88    1 C8
xxCONECT      H3P    1 O3P
END   
HET    8AG             68
HETNAM     8AG 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(D
HETNAM   2 8AG IHYDROGEN PHOSPHATE)
FORMUL      8AG    C26 H27 N6 O8 P1

RESIDUE   8AN     38
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' HN3' HN3A
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     HN3A    1 N3'
END   
HET    8AN             38
HETNAM     8AN 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
FORMUL      8AN    C10 H15 N6 O6 P1

RESIDUE   8AP     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    8AP             28
HETNAM     8AP N~3~-BENZYLPYRIDINE-2,3-DIAMINE
FORMUL      8AP    C12 H13 N3

RESIDUE   8AR      6
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     1 AS
CONECT      O2     2 AS   HO2
CONECT      O3     1 AS
CONECT      O4     1 AS
CONECT      HO2    1 O2
END   
HET    8AR              6
HETNAM     8AR hydrogen arsenate
FORMUL      8AR    As1 H1 O4 2-

RESIDUE   8AW     70
CONECT      O06    1 C05
CONECT      C05    3 O06  C03  N07
CONECT      C03    4 C05  C02  C04  H1
CONECT      C02    4 C03  C01  H2   H3
CONECT      C01    4 C02  H4   H5   H6
CONECT      C04    4 C03  H7   H8   H9
CONECT      N07    3 C05  C08  H10
CONECT      C08    4 N07  C29  C09  H11
CONECT      C29    4 C08  C30  H12  H13
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H14
CONECT      C32    3 C31  C33  H15
CONECT      C33    3 C32  C34  H16
CONECT      C34    3 C33  C35  H17
CONECT      C35    3 C30  C34  H18
CONECT      C09    4 C08  C10  H19  H20
CONECT      C10    4 C09  C11  H21  H22
CONECT      C11    4 C10  C12  N19  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H26
CONECT      C15    3 C14  C16  H27
CONECT      C16    3 C15  C17  H28
CONECT      C17    3 C16  C18  H29
CONECT      C18    3 C13  C17  H30
CONECT      N19    3 C11  C20  H31
CONECT      C20    3 N19  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24  H32  H33
CONECT      C24    3 C23  C25  S28
CONECT      C25    3 C24  N26  H34
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  S28  H35
CONECT      S28    2 C24  C27
CONECT      H1     1 C03
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C01
CONECT      H5     1 C01
CONECT      H6     1 C01
CONECT      H7     1 C04
CONECT      H8     1 C04
CONECT      H9     1 C04
CONECT      H10    1 N07
CONECT      H11    1 C08
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C31
CONECT      H15    1 C32
CONECT      H16    1 C33
CONECT      H17    1 C34
CONECT      H18    1 C35
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 N19
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C25
CONECT      H35    1 C27
END   
HET    8AW             70
HETNAM     8AW 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutano
HETNAM   2 8AW yl]amino}-1,6-diphenylhexan-2-yl]carbamate
FORMUL      8AW    C28 H35 N3 O3 S1

RESIDUE   8AX     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 CL23  C24
CONECT     CL23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8AX             56
HETNAM     8AX 6-{[(3R,4R)-4-(2-{[2-(3-chlorophenyl)-2,2-difluoroethyl
HETNAM   2 8AX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 8AX -amine
FORMUL      8AX    C21 H27 Cl1 F2 N4 O1

RESIDUE   8BA     38
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  C1'  H6   H7
CONECT      C1'    4 O4'  C2'  N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   BR
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H9
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      OP1    2 P    H10
CONECT      OP2    2 P    H11
CONECT      N6     3 C6   H12  H13
CONECT      BR     1 C8
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C1'
CONECT      H9     1 C2
xxCONECT      H10    1 OP1
xxCONECT      H11    1 OP2
CONECT      H12    1 N6
CONECT      H13    1 N6
CONECT      OP3    2 P    H15
CONECT      H14    1 P
xxCONECT      H15    1 OP3
END   
HET    8BA             38
HETNAM     8BA 8-bromo-deoxyadenosine-5'-monophosphate
FORMUL      8BA    C10 H15 Br1 N5 O6 P1

RESIDUE   8BB     32
CONECT      N      3 CA   HN   H2
CONECT      N1     3 CA   C88  HN1
CONECT      CA     3 N    N1   CB
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      C88    3 N1   O89  C94
CONECT      O89    1 C88
CONECT      C90    4 C91  C95  H90 H90A
CONECT      C91    4 C90  C92  C96  H91
CONECT      C92    4 C91  C93  H92 H92A
CONECT      C93    4 C92  C94  H93 H93A
CONECT      C94    4 C88  C93  C95  H94
CONECT      C95    4 C90  C94  H95 H95A
CONECT      C96    3 C91  O97  O98
CONECT      O97    1 C96
CONECT      O98    2 C96 HO98
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HN1    1 N1
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT     H92A    1 C92
CONECT      H93    1 C93
CONECT     H93A    1 C93
CONECT      H94    1 C94
CONECT      H95    1 C95
CONECT     H95A    1 C95
CONECT     HO98    1 O98
END   
HET    8BB             32
HETNAM     8BB trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclo
HETNAM   2 8BB hexanecarboxylic acid
FORMUL      8BB    C10 H16 N2 O3 S1

RESIDUE   8BD     29
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAL    2 CAA  CAP
CONECT      CAP    3 OAL  CAH  CAO
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAP  CAG  CAD
CONECT      CAD    3 CAO  NAK  HAD
CONECT      NAK    2 CAD  OAM
CONECT      OAM    2 NAK  CAI
CONECT      CAI    4 OAM  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAN    3 CAJ  OAC  OAB
CONECT      OAC    2 CAN HOAC
CONECT      OAB    1 CAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
END   
HET    8BD             29
HETSYN     8BD (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid
HETNAM     8BD 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propan
HETNAM   2 8BD oic acid
FORMUL      8BD    C11 H13 N1 O4

RESIDUE   8BR     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    8BR             37
HETNAM     8BR 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      8BR    C10 H13 Br1 N5 O7 P1

RESIDUE   8BX     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21 CL22  C23
CONECT     CL22    1 C22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8BX             56
HETNAM     8BX 6-{[(3R,4R)-4-(2-{[2-(2-chlorophenyl)-2,2-difluoroethyl
HETNAM   2 8BX ]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2
HETNAM   3 8BX -amine
FORMUL      8BX    C21 H27 Cl1 F2 N4 O1

RESIDUE   8C5     70
CONECT      C01    4 O02  H01 H01A H01B
CONECT      O02    2 C01  N03
CONECT      N03    3 O02  C04 HN03
CONECT      C04    3 N03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C15
CONECT      C07    3 C06  N08  H07
CONECT      N08    3 C07  C09  C31
CONECT      C09    3 N08  N10  C14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  N12  N17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C09  C13  C15
CONECT      C15    3 C06  C14  O16
CONECT      O16    1 C15
CONECT      N17    3 C11  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C30
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 N26  C29  H30 H30A
CONECT      C31    4 N08  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C31  C35  H36 H36A
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN03    1 N03
CONECT      H07    1 C07
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H35A    1 C35
CONECT     H36A    1 C36
END   
HET    8C5             70
HETNAM     8C5 8-cyclohexyl-N-methoxy-5-oxo-2-{[4-(2-pyrrolidin-1-ylet
HETNAM   2 8C5 hyl)phenyl]amino}-5,8-dihydropyrido[2,3-d]pyrimidine-6-
HETNAM   3 8C5 carboxamide
FORMUL      8C5    C27 H34 N6 O3

RESIDUE   8CA     42
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C1
CONECT      O2     2 C7   HO2
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   C13  C9
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     3 C8   C10  N1
CONECT      N1     3 C9   C6   C20
CONECT      C6     3 C1   C5   N1
CONECT      C20    4 N1   C19  H20 H20A
CONECT      C19    3 C20  C18  C14
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  H14
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    8CA             42
HETNAM     8CA 9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic a
HETNAM   2 8CA cid
FORMUL      8CA    C20 H19 N1 O2

RESIDUE   8CL     12
CONECT      CL6    1 C1
CONECT      C1     3 CL6  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    8CL             12
HETNAM     8CL chlorobenzene
FORMUL      8CL    C6 H5 Cl1

RESIDUE   8CM     18
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  O8
CONECT      C1A    3 C8   C4A  O1
CONECT      C4A    3 C5   C1A  C4
CONECT      C4     3 C4A  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O1   O2
CONECT      O1     2 C1A  C2
CONECT      O2     1 C2
CONECT      O8     2 C8   HO8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO8    1 O8
END   
HET    8CM             18
HETSYN     8CM 8-HYDROXY-2H-CHROMENE-2-ONE
HETNAM     8CM 8-HYDROXYCOUMARIN
FORMUL      8CM    C9 H6 O3

RESIDUE   8CS     35
CONECT      O4'    1 C4'
CONECT      C4'    3 O4'  C4A  N3'
CONECT      C4A    3 C4'  N5'  C4B
CONECT      N5'    3 C4A  C6' HN5'
CONECT      N3'    3 C4'  C2' HN3'
CONECT      C2'    3 N3'  N2'  N1'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      N1'    2 C2'  C4B
CONECT      C4B    3 C4A  N1'  N8'
CONECT      N8'    3 C4B  C7  HN8'
CONECT      C7     4 N8'  C6'  O9'  H7
CONECT      C6'    4 N5'  C7   C7'  H6'
CONECT      C7'    3 C6'  O10  C8'
CONECT      O10    1 C7'
CONECT      C8'    4 C7'  O3   C9'  H8'
CONECT      O3     2 C8'  P
CONECT      O9'    2 C7   C9'
CONECT      C9'    4 C8'  O9'  C10  H9'
CONECT      C10    4 C9'  O1  H101 H102
CONECT      O1     2 C10  P
CONECT      P      4 O3   O1   O2   O4
CONECT      O2     1 P
CONECT      O4     2 P    HO4
CONECT     HN3'    1 N3'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H7     1 C7
CONECT      H6'    1 C6'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO4    1 O4
CONECT     HN5'    1 N5'
CONECT     HN8'    1 N8'
END   
HET    8CS             35
HETNAM     8CS (2R,4AR,5AR,11AR,12AS)-8-AMINO-2-HYDROXY-4A,5A,9,11,11A
HETNAM   2 8CS ,12A-HEXAHYDRO[1,3,2]DIOXAPHOSPHININO[4',5':5,6]PYRANO[
HETNAM   3 8CS 3,2-G]PTERIDINE-10,12(4H,6H)-DIONE 2-OXIDE
FORMUL      8CS    C10 H12 N5 O7 P1

RESIDUE   8CX     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   F5   C11  H4
CONECT      F5     1 C4
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    8CX             56
HETNAM     8CX 6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethy
HETNAM   2 8CX l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-
HETNAM   3 8CX 2-amine
FORMUL      8CX    C21 H28 F2 N4 O1

RESIDUE   8DA     34
CONECT      O19    2 C5'  H19
CONECT      C5'    4 O19  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   O18
CONECT      O18    1 C8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N3   N1   H21  H22
CONECT      H19    1 O19
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    8DA             34
HETNAM     8DA 8-OXODEOXYADENOSINE
FORMUL      8DA    C10 H15 N5 O4

RESIDUE   8DD     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8DD             42
HETNAM     8DD 8-oxo-7,8-dihydro-2'-deoxy-adenosine-5'-diphosphate
FORMUL      8DD    C10 H15 N5 O10 P2

RESIDUE   8DG     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8DG             48
HETNAM     8DG 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      8DG    C10 H16 N5 O14 P3

RESIDUE   8DR     51
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAY  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      OAD    1 CAY
CONECT      OAE    1 SBF
CONECT      OAF    1 SBF
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAK  SAV  HAI
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAI  CAZ  HAK
CONECT      CAL    3 CAH  CBC  HAL
CONECT      NAP    2 SAU  CBC
CONECT      NAQ    2 SAU  CBD
CONECT      NAT    3 CAZ  SBF HNAT
CONECT      SAU    2 NAP  NAQ
CONECT      SAV    2 CAI  CBB
CONECT      CAY    3 N    OAD  CBB
CONECT      CAZ    3 CAK  NAT  CBB
CONECT      CBA    3 CAJ  CBD  SBF
CONECT      CBB    3 SAV  CAY  CAZ
CONECT      CBC    3 CAL  NAP  CBD
CONECT      CBD    3 NAQ  CBA  CBC
CONECT      SBF    4 OAE  OAF  NAT  CBA
CONECT      NH1    3 CZ  HNH1 HNHA
CONECT      NH2    2 CZ  HNH2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAT    1 NAT
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT     HOXT    1 OXT
END   
HET    8DR             51
HETSYN     8DR (2S)-2-[[3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)thi
HETSYN   2 8DR ophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic a
HETSYN   3 8DR cid
HETNAM     8DR (S)-2-(3-(benzo[c][1,2,5]thiadiazole-4-sulfonamido)thio
HETNAM   2 8DR phene-2-carboxamido)-5-guanidinopentanoic acid
FORMUL      8DR    C17 H19 N7 O5 S3

RESIDUE   8DX     36
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CAS  HB   HBA
CONECT      CAS    4 CB   CAJ  CAN  OAL
CONECT      CAJ    4 CAS  CAQ  HAJ HAJA
CONECT      CAN    3 CAS  OAC  OAE
CONECT      OAC    2 CAN HOAC
CONECT      OAE    1 CAN
CONECT      OAL    2 CAS  CAR
CONECT      CAR    4 OAL  CAQ  CAH  HAR
CONECT      CAQ    4 CAJ  CAR  OAK  HAQ
CONECT      CAH    4 CAR  CAP  HAH HAHA
CONECT      CAP    4 CAH  OAF  CAG  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAG    4 CAP  OAK  HAG HAGA
CONECT      OAK    2 CAQ  CAG
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    8DX             36
HETNAM     8DX (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]
HETNAM   2 8DX -6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca
HETNAM   3 8DX rboxylic acid
FORMUL      8DX    C11 H17 N1 O7

RESIDUE   8EP     37
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAE  CAT
CONECT      OAE    1 CAN
CONECT      CAT    4 CAN  CB   OAL  CAJ
CONECT      CB     4 CAT  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      OAL    2 CAT  CAS
CONECT      CAS    4 OAL  CAQ  CAR  HAS
CONECT      CAQ    4 CAS  OAG  CAP  HAQ
CONECT      OAG    2 CAQ HOAG
CONECT      CAP    4 CAQ  OAF  CAH  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAH    4 CAP  OAK  HAH HAHA
CONECT      OAK    2 CAH  CAR
CONECT      CAR    4 CAS  OAK  CAJ  HAR
CONECT      CAJ    4 CAT  CAR  HAJ HAJA
CONECT     HOAC    1 OAC
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    8EP             37
HETNAM     8EP (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-prop
HETNAM   2 8EP yl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyr
HETNAM   3 8EP an-2-carboxylic acid
FORMUL      8EP    C11 H17 N1 O8

RESIDUE   8FG     65
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  C30
CONECT      C30    3 N29  O44  C45
CONECT      O44    1 C30
CONECT      C45    4 C30 H451 H452 H453
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    8FG             65
HETNAM     8FG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-ACETYLAMINOFLUOR
HETNAM   2 8FG ENE
FORMUL      8FG    C25 H25 N6 O8 P1

RESIDUE   8GD     43
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8GD             43
HETSYN     8GD 8-oxo-7,8-dihydro-2'-deoxy-guanosine-5'-diphosphate
HETNAM     8GD 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate)
FORMUL      8GD    C10 H15 N5 O11 P2

RESIDUE   8GP     38
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  C11  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    8GP             38
HETNAM     8GP N-(BETA-D-GLUCOPYRANOSYL)-N'-CYCLOPROPYL OXALAMIDE
FORMUL      8GP    C11 H18 N2 O7

RESIDUE   8GT     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H3G
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOG2    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    8GT             49
HETNAM     8GT 8-OXO-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      8GT    C10 H16 N5 O15 P3

RESIDUE   8H1     63
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C13
CONECT      N2     2 C10  C11
CONECT      O2     2 C13  C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C8   HN3 HN3A
CONECT      O3     2 C17  C20
CONECT      C4     3 C3   C5   C11
CONECT      N4     2 C18  C19
CONECT      C5     3 C4   C6   C9
CONECT      N5     3 C21  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   C15
CONECT      C8     3 N1   N3   C9
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N2   C4   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   O2   C12
CONECT      C14    4 O2   H14 H14A H14B
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 N4   C15  H19
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    4 N5   C20  C22  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8H1             63
HETNAM     8H1 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,
HETNAM   2 8H1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
FORMUL      8H1    C28 H27 N5 O3

RESIDUE   8HG     33
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C5   C8   H13
CONECT      C8     3 N7   O20  N9
CONECT      O20    1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H13    1 N7
END   
HET    8HG             33
HETNAM     8HG 2'-DEOXY-8-OXOGUANOSINE
FORMUL      8HG    C10 H13 N5 O5

RESIDUE   8HI     81
CONECT      N1     3 C17  C16  HN1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C7   C3   C9
CONECT      C7     3 C6   C26  N
CONECT      C8     3 N    C9   C16
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 N1   C22  C18
CONECT      C20    3 C21  C19  S
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C7   C27  H26 H26A
CONECT      C28    4 C29  O3   C27  H28
CONECT      O5     2 C32  HO5
CONECT      C32    3 O5   O6   C31
CONECT      O6     1 C32
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  O4   C29  H30
CONECT      O4     2 C30  HO4
CONECT      C29    4 C28  C30  H29 H29A
CONECT      O3     2 C28  HO3
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C3     3 C4   C6   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    H1
CONECT      C      3 C5   C1   F
CONECT      F      1 C
CONECT      N      3 C7   C8   C23
CONECT      C23    4 C24  N    C25  H23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C9     3 C6   C8   C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 N1   C8   O
CONECT      O      1 C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      S      4 C20  O1   O2   N2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 S    HN2 HN2A
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      HO5    1 O5
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT      HO4    1 O4
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HO3    1 O3
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    8HI             81
HETNAM     8HI (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-pheny
HETNAM   2 8HI l-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-
HETNAM   3 8HI dihydroxyheptanoic acid
FORMUL      8HI    C33 H36 F1 N3 O7 S1

RESIDUE   8I1     63
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C13
CONECT      N2     2 C10  C11
CONECT      O2     2 C13  C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C8   HN3 HN3A
CONECT      O3     2 C17  C20
CONECT      C4     3 C3   C5   C11
CONECT      N4     2 C18  C19
CONECT      C5     3 C4   C6   C9
CONECT      N5     3 C21  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   C15
CONECT      C8     3 N1   N3   C9
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N2   C4   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   O2   C12
CONECT      C14    4 O2   H14 H14A H14B
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O3   C16  C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 N4   C15  H19
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    4 N5   C20  C22  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8I1             63
HETNAM     8I1 2-(5-{[(2R)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,
HETNAM   2 8I1 9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
FORMUL      8I1    C28 H27 N5 O3

RESIDUE   8ID     72
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1'
CONECT      C1'    4 N1N  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PN
CONECT      PN     4 O5'  O1N  O2N  OPP
CONECT      O1N    2 PN  HO1N
CONECT      O2N    1 PN
CONECT      OPP    2 PN   PA
CONECT      PA     4 OPP  O1A  O2A  O5B
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  I8A  N7A
CONECT      I8A    1 C8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1N    1 O1N
xxCONECT     HO1A    1 O1A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    8ID             72
HETSYN     8ID 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R
HETSYN   2 8ID ,3S,4R,5R)-5-(6-AMINO-8-IODO-9H-PURIN-9-YL)-3,4-DIHYDRO
HETSYN   3 8ID XYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}
HETSYN   4 8ID (HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDRO
HETSYN   5 8ID FURAN-2-YL]PYRIDINIUM
HETNAM     8ID NICOTINAMIDE-8-IODO-ADENINE-DINUCLEOTIDE
FORMUL      8ID    C21 H27 I1 N7 O14 P2 1+

RESIDUE   8IG     16
CONECT      I      1 C8
CONECT      O6     1 C6
CONECT      C8     3 I    N9   N7
CONECT      N9     3 C8   C4   HN9
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C2     3 N2   N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   N3   C5
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 O6   N1   C5
CONECT      N7     2 C8   C5
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
END   
HET    8IG             16
HETNAM     8IG 8-IODO-GUANINE
FORMUL      8IG    C5 H4 I1 N5 O1

RESIDUE   8IN     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O22
CONECT      N7     3 C3   C8   C15
CONECT      C8     3 N7   C9   C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11 H131 H132
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 N7   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C6   C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  P26 H251 H252
CONECT      P26    4 C25  O27  O28  O29
CONECT      O27    1 P26
CONECT      O28    2 P26  H28
CONECT      O29    2 P26  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
xxCONECT      H28    1 O28
xxCONECT      H29    1 O29
END   
HET    8IN             54
HETNAM     8IN [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOX
HETNAM   2 8IN Y)-PROPYL-]-PHOSPHONIC ACID
FORMUL      8IN    C21 H25 N2 O5 P1

RESIDUE   8IP     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  H21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    8IP             37
HETNAM     8IP N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
FORMUL      8IP    C17 H16 N4

RESIDUE   8JZ     20
CONECT      OAC    1 CAH
CONECT      CAH    3 OAC  CAB  OAG
CONECT      CAB    4 CAH  HAB HABA HABB
CONECT      OAG    2 CAH  CAF
CONECT      CAF    4 OAG  CAE  HAF HAFA
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  CAA  HAD HADA
CONECT      CAA    4 CAD  HAA HAAA HAAB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    8JZ             20
HETNAM     8JZ butyl acetate
FORMUL      8JZ    C6 H12 O2

RESIDUE   8K6     56
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    8K6             56
HETSYN     8K6 N-Octadecane
HETNAM     8K6 Octadecane
FORMUL      8K6    C18 H38

RESIDUE   8LG     13
CONECT      C7     3 C8   C3   H1
CONECT      C8     3 C7   N5   H3
CONECT      C3     3 C7   C1   H4
CONECT      C1     3 C3   C2   O4
CONECT      C2     3 C1   N5   O6
CONECT      N5     2 C8   C2
CONECT      O4     2 C1   H5
CONECT      O6     2 C2   H2
CONECT      H1     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C3
CONECT      H5     1 O4
CONECT      H2     1 O6
END   
HET    8LG             13
HETNAM     8LG pyridine-2,3-diol
FORMUL      8LG    C5 H5 N1 O2

RESIDUE   8LI     26
CONECT      S8     2 C59  HS8
CONECT      N13    2 C56  C58
CONECT      O14    2 C56  C57
CONECT      O17    1 C55
CONECT      O18    1 C57
CONECT      C52    4 C53  H52 H52A H52B
CONECT      C53    4 C52  C54  C60  H53
CONECT      C54    4 C53  H54 H54A H54B
CONECT      C55    3 O17  C56  C60
CONECT      C56    3 N13  O14  C55
CONECT      C57    3 O14  O18  C58
CONECT      C58    3 N13  C57  C59
CONECT      C59    3 S8   C58  OXT
CONECT      C60    4 C53  C55  H60 H60A
CONECT      OXT    2 C59  HXT
CONECT      HS8    1 S8
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      HXT    1 OXT
END   
HET    8LI             26
HETNAM     8LI (4Z)-4-[hydroxy(sulfanyl)methylidene]-2-(3-methylbutano
HETNAM   2 8LI yl)-1,3-oxazol-5(4H)-one
FORMUL      8LI    C9 H11 N1 O4 S1

RESIDUE   8M0     52
CONECT      O1     2 MO1  HO1
CONECT      O2     2 MO1  HO2
CONECT      O3     2 MO1  MO3
CONECT      O4     2 MO3  MO4
CONECT      MO4    4 O4   O7   O11  O12
CONECT      O5     2 MO1  MO8
CONECT      MO5    4 O13  O14  O15  O28
CONECT      O6     2 MO2  HO6
CONECT      O7     2 MO2  MO4
CONECT      O8     2 MO2  HO8
CONECT      O9     2 MO3  HO9
CONECT      O10    2 MO3 HO10
CONECT      O11    2 MO4  MO7
CONECT      O12    2 MO4 HO12
CONECT      O13    2 MO5 HO13
CONECT      O14    2 MO5  MO7
CONECT      O15    2 MO5 HO15
CONECT      O16    2 MO7  MO8
CONECT      O17    2 MO6  MO7
CONECT      O18    2 MO6 HO18
CONECT      O19    2 MO6 HO19
CONECT      O20    2 MO6  MO8
CONECT      O21    2 MO7 HO21
CONECT      O22    2 MO8 HO22
CONECT      O23    2 MO7 HO23
CONECT      O24    2 MO1  MO2
CONECT      O25    2 MO2  MO8
CONECT      O26    2 MO3  MO6
CONECT      O27    2 MO3 HO27
CONECT      O28    2 MO5 HO28
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO15    1 O15
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT     HO27    1 O27
CONECT     HO28    1 O28
END   
HET    8M0             52
HETNAM     8M0 MO(8)-O(28) Cluster
FORMUL      8M0    H16 Mo8 O28

RESIDUE   8M5     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N19
CONECT      C4     3 C3   C5   CAE
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C15    3 N19  CAE  H15
CONECT      C18    4 N19 H181 H182 H183
CONECT      N19    3 C3   C15  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N35
CONECT      C33    3 N35  O37  CAE
CONECT      N35    3 C29  C33  H35
CONECT      O37    1 C33
CONECT      CAE    3 C4   C15  C33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 N35
END   
HET    8M5             33
HETNAM     8M5 1-methyl-N-phenyl-indole-3-carboxamide
FORMUL      8M5    C16 H14 N2 O1

RESIDUE   8ME     42
CONECT      CAI    3 CAE  CAT  H1
CONECT      CAE    3 CAI  CAD  H2
CONECT      CAD    3 CAE  CAH  H3
CONECT      CAH    3 CAD  NAN  H4
CONECT      NAN    2 CAH  CAT
CONECT      CAT    3 CAI  NAN  CAX
CONECT      CAX    4 CAT  CAA  NAP  H5
CONECT      CAA    4 CAX  H6   H7   H8
CONECT      NAP    3 CAX  CAR  H9
CONECT      CAR    3 NAP  OAB  CAL
CONECT      OAB    1 CAR
CONECT      CAL    4 CAR  CAM  H10  H11
CONECT      CAM    4 CAL  CAS  H12  H13
CONECT      CAS    3 CAM  NAO  NAQ
CONECT      NAO    2 CAS  CAV
CONECT      CAV    3 NAO  CAJ  CAW
CONECT      CAJ    3 CAV  CAF  H14
CONECT      CAF    3 CAJ  CAG  H15
CONECT      CAG    3 CAF  CAK  H16
CONECT      CAK    3 CAG  CAW  H17
CONECT      CAW    3 CAV  CAK  CAU
CONECT      CAU    3 CAW  OAC  NAQ
CONECT      OAC    1 CAU
CONECT      NAQ    3 CAS  CAU  H18
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAH
CONECT      H5     1 CAX
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAP
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAJ
CONECT      H15    1 CAF
CONECT      H16    1 CAG
CONECT      H17    1 CAK
CONECT      H18    1 NAQ
END   
HET    8ME             42
HETNAM     8ME 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin
HETNAM   2 8ME -2-yl)ethyl]propanamide
FORMUL      8ME    C18 H18 N4 O2

RESIDUE   8MG     40
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P    H3P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      4 C8   HC1  HC2  HC3
CONECT      OP1    1 P
xxCONECT      H3P    1 OP3
xxCONECT      H2P    1 OP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    8MG             40
HETNAM     8MG 8-METHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      8MG    C11 H16 N5 O7 P1

RESIDUE   8MO     24
CONECT      C1     3 C7   C8   C12
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     4 O3   H41  H42  H43
CONECT      C5     3 C6   O1   O4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C3   C8   C10
CONECT      C10    3 C9   C11  O2
CONECT      C11    3 C10  C12  O3
CONECT      C12    3 C1   C11  O1
CONECT      O1     2 C5   C12
CONECT      O2     2 C2   C10
CONECT      O3     2 C4   C11
CONECT      O4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    8MO             24
HETSYN     8MO 9-METHOXY-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
HETNAM     8MO METHOXSALEN
FORMUL      8MO    C12 H8 O4

RESIDUE   8MR     31
CONECT      CAI    4 OAH HAI1 HAI2 HAI3
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAQ  CAF
CONECT      CAQ    3 CAG  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAP  CAE  SAN
CONECT      SAN    4 CAO  OAS  OAD  CAM
CONECT      OAS    1 SAN
CONECT      OAD    1 SAN
CONECT      CAM    4 SAN  CAB  CAL  HAM
CONECT      CAB    4 CAM  FA   FB   HAB
CONECT      FA     1 CAB
CONECT      FB     1 CAB
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    3 CAL  OAR  OAJ
CONECT      OAR    1 CAK
CONECT      OAJ    2 CAK HOAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAB    1 CAB
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HOAJ    1 OAJ
END   
HET    8MR             31
HETNAM     8MR (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC
HETNAM   2 8MR  ACID
FORMUL      8MR    C11 H12 F2 O5 S1

RESIDUE   8NC     62
CONECT      S1     4 N4   O19  O20  C33
CONECT      C2     4 C3   C5   C8   H2
CONECT      C3     4 C2   C7   C9   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O23
CONECT      N6     3 C10  C11  C21
CONECT      C7     3 C3   N14  O24
CONECT      C8     4 C2   N4  H81C H82C
CONECT      C9     4 C3   N4  H91C H92C
CONECT      C10    3 N6   C25  O27
CONECT      C11    3 N6   C13  C28
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C22  H14
CONECT      C15    3 N12  C16  C29
CONECT      C16    3 C13  C15  F34
CONECT      C17    3 C18  C26  F35
CONECT      C18    3 C17  C22  H18
CONECT      O19    1 S1
CONECT      O20    1 S1
CONECT      C21    3 N6   C30  H21
CONECT      C22    3 N14  C18  C36
CONECT      O23    1 C5
CONECT      O24    1 C7
CONECT      C25    3 C10  C31  H25
CONECT      C26    3 C17  C32  O37
CONECT      O27    1 C10
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C15  C28  H29
CONECT      C30    3 C21  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      C32    3 C26  C36  H32
CONECT      C33    4 S1  H331 H332 H333
CONECT      F34    1 C16
CONECT      F35    1 C17
CONECT      C36    3 C22  C32  H36
CONECT      O37    2 C26  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H12    1 N12
CONECT      H21    1 C21
CONECT      H14    1 N14
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    8NC             62
HETNAM     8NC (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC
HETNAM   2 8NC  ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUOR
HETNAM   3 8NC O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      8NC    C25 H24 F2 N4 O6 S1

RESIDUE   8NH     33
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C9
CONECT      C3     3 C2   C4   C30
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C2   C7   C10
CONECT      C10    2 C9   N11
CONECT      N11    1 C10
CONECT      N12    3 C4   C13  C27
CONECT      C13    3 N12  N14  O29
CONECT      N14    3 C13  C15  C22
CONECT      C15    4 N14  C17  C27  H15
CONECT      C17    4 C15  C19  O25  H17
CONECT      C19    4 C17  C22 H191 H192
CONECT      C22    4 N14  C19 H221 H222
CONECT      O25    2 C17 HO25
CONECT      C27    3 N12  C15  O28
CONECT      O28    1 C27
CONECT      O29    1 C13
CONECT      C30    4 C3  H301 H302 H303
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO25    1 O25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    8NH             33
HETNAM     8NH 2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-P
HETNAM   2 8NH YRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
FORMUL      8NH    C14 H12 Cl1 N3 O3

RESIDUE   8NX     17
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C4   C8
CONECT      N10    3 C8   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
END   
HET    8NX             17
HETSYN     8NX 8-nitro xanthine
HETNAM     8NX 8-nitro-3,7-dihydro-1H-purine-2,6-dione
FORMUL      8NX    C5 H3 N5 O4

RESIDUE   8OD     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    8OD             43
HETNAM     8OD [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih
HETNAM   2 8OD ydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
FORMUL      8OD    C10 H15 N5 O11 P2

RESIDUE   8OG     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    8OG             38
HETSYN     8OG 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETNAM     8OG 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      8OG    C10 H14 N5 O8 P1

RESIDUE   8OP     38
CONECT      P      4 O1P  O2P  O3P  O50
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O50    2 P    C50
CONECT      C50    4 O50  C40  H50 H50A
CONECT      C40    4 C50  O40  C30  H40
CONECT      O40    2 C40  C10
CONECT      C30    4 C40  O30  C20  H30
CONECT      O30    2 C30 HO30
CONECT      C20    4 C30  O20  C10  H20
CONECT      O20    2 C20 HO20
CONECT      C10    4 O40  C20  N9   H10
CONECT      N9     3 C10  C8   C4
CONECT      C8     3 N9   O8   N7
CONECT      O8     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    8OP             38
HETNAM     8OP [(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dih
HETNAM   2 8OP ydroxy-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      8OP    C10 H14 N5 O8 P1

RESIDUE   8OX     33
CONECT      O50    2 C50 HO50
CONECT      C50    4 O50  C40  H50 H50A
CONECT      C40    4 C50  O40  C30  H40
CONECT      O40    2 C40  C10
CONECT      C30    4 C40  O30  C20  H30
CONECT      O30    2 C30 HO30
CONECT      C20    4 C30  O20  C10  H20
CONECT      O20    2 C20 HO20
CONECT      C10    4 O40  C20  N9   H10
CONECT      N9     3 C10  C8   C4
CONECT      C8     3 N9   O8   N7
CONECT      O8     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO50    1 O50
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H40    1 C40
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
END   
HET    8OX             33
HETSYN     8OX 8-oxoadenosine
HETNAM     8OX 6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethy
HETNAM   2 8OX l)oxolan-2-yl]-7H-purin-8-one
FORMUL      8OX    C10 H13 N5 O5

RESIDUE   8P3     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C13  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO20    1 O20
END   
HET    8P3             33
HETNAM     8P3 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
FORMUL      8P3    C16 H13 N1 O3

RESIDUE   8PA     62
CONECT      C1I    3 C1G  C1N  H1I
CONECT      C1G    3 C1I  C1H  H1G
CONECT      C1H    3 C1G  N1K  H1H
CONECT      N1K    2 C1H  C1J
CONECT      C1J    3 N1K  C1N  H1J
CONECT      C1N    3 C1I  C1J  C1F
CONECT      C1F    3 C1N  C1E  H1F
CONECT      C1E    3 C1F  C1M  H1E
CONECT      C1M    4 C1E  O1D  C1Q  H25
CONECT      O1D    2 C1M  H26
CONECT      C1Q    3 C1M  S1   N3
CONECT      S1     2 C1Q  C5
CONECT      C5     3 S1   C6   C4
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   P1A
CONECT      P1A    4 O7   O2A  O1A  O3A
CONECT      O2A    2 P1A HO2A
CONECT      O1A    1 P1A
CONECT      O3A    2 P1A  P1B
CONECT      P1B    4 O3A  O2B  O1B  O3B
CONECT      O2B    1 P1B
CONECT      O1B    2 P1B HO1B
CONECT      O3B    2 P1B HO3B
CONECT      C4     3 C5   C4M  N3
CONECT      C4M    4 C4   H4M H4MA H4MB
CONECT      N3     3 C1Q  C4   C7S
CONECT      C7S    4 N3   C5S  H7S H7SA
CONECT      C5S    3 C7S  C6S  C4S
CONECT      C6S    3 C5S  N1S  H6S
CONECT      N1S    2 C6S  C2S
CONECT      C2S    3 N1S  C2M  N3S
CONECT      C2M    4 C2S  H2M H2MA H2MB
CONECT      N3S    2 C2S  C4S
CONECT      C4S    3 C5S  N3S  N4S
CONECT      N4S    3 C4S HN4S HN4A
CONECT      H1I    1 C1I
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1J    1 C1J
CONECT      H1F    1 C1F
CONECT      H1E    1 C1E
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
CONECT      H7S    1 C7S
CONECT     H7SA    1 C7S
CONECT      H6S    1 C6S
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT     HN4S    1 N4S
CONECT     HN4A    1 N4S
CONECT      H25    1 C1M
CONECT      H26    1 O1D
END   
HET    8PA             62
HETNAM     8PA 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-h
HETNAM   2 8PA ydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-
HETNAM   3 8PA hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thia
HETNAM   4 8PA zol-3-ium
FORMUL      8PA    C20 H26 N5 O8 P2 S1 1+

RESIDUE   8PC     36
CONECT      CL1    1 C17
CONECT      C17    3 CL1  C16  C22
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C19  O13
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C17  C19  H22
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O22
CONECT      O22    2 C1  HO22
CONECT      C7     4 C5   C23  H71  H72
CONECT      C23    3 C7   N24  C28
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO22    1 O22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    8PC             36
HETNAM     8PC 2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL
FORMUL      8PC    C18 H13 Cl2 N1 O2

RESIDUE   8PE    121
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN   HNA
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    2 P   HO14
CONECT      C11    4 O13  C12  H11 H11A
CONECT      C12    4 N    C11  H12 H12A
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  C3E  H3D H3DA
CONECT      C3E    4 C3D  C3F  H3E H3EA
CONECT      C3F    4 C3E  C3G  H3F H3FA
CONECT      C3G    4 C3F  C3H  H3G H3GA
CONECT      C3H    4 C3G  C3I  H3H H3HA
CONECT      C3I    4 C3H  H3I H3IA H3IB
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HO14    1 O14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT      H3F    1 C3F
CONECT     H3FA    1 C3F
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H3H    1 C3H
CONECT     H3HA    1 C3H
CONECT      H3I    1 C3I
CONECT     H3IA    1 C3I
CONECT     H3IB    1 C3I
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
END   
HET    8PE            121
HETSYN     8PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     8PE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 8PE (tetradecanoyloxy)propyl octadecanoate
FORMUL      8PE    C37 H74 N1 O8 P1

RESIDUE   8PG     56
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAO HAK1 HAK2
CONECT      CAO    4 CAK  CAR HAO1 HAO2
CONECT      CAR    4 CAO  CAV HAR1 HAR2
CONECT      CAV    4 CAR  OAE  CAH  HAV
CONECT      OAE    2 CAV  HAE
CONECT      CAH    3 CAV  CAI  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAW    4 CAI  CAG  CAX  HAW
CONECT      CAG    3 CAW  CAF  HAG
CONECT      CAF    3 CAG  CAU  HAF
CONECT      CAU    3 CAF  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    4 CAW  CAU  CAS  HAX
CONECT      CAS    4 CAX  CAP HAS1 HAS2
CONECT      CAP    4 CAS  CAM HAP1 HAP2
CONECT      CAM    4 CAP  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAN HAL1 HAL2
CONECT      CAN    4 CAL  CAQ HAN1 HAN2
CONECT      CAQ    4 CAN  CAT HAQ1 HAQ2
CONECT      CAT    3 CAQ  OAD  OAB
CONECT      OAD    1 CAT
CONECT      OAB    2 CAT  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAV    1 CAV
CONECT      HAE    1 OAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAW    1 CAW
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAX    1 CAX
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAB    1 OAB
END   
HET    8PG             56
HETSYN     8PG 8-ISO PROSTAGLANDIN A1 (8-ISO PGA1)
HETNAM     8PG (8S,12S)-15S-HYDROXY-9-OXOPROSTA-10Z,13E-DIEN-1-OIC ACI
HETNAM   2 8PG D
FORMUL      8PG    C20 H32 O4

RESIDUE   8PP    117
CONECT      C1     3 C2   O    C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      O      2 C1   HO
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39  C42 H401 H402
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    8PP            117
HETNAM     8PP 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OC
HETNAM   2 8PP TAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHEN
HETNAM   3 8PP OL
FORMUL      8PP    C46 H70 O1

RESIDUE   8PR     44
CONECT      FAA    1 CAR
CONECT      CAB    3 CAE  CAR  HAB
CONECT      CAC    3 CAF  CAR  HAC
CONECT      CAD    3 CAG  CAS  HAD
CONECT      CAE    3 CAB  CAT  HAE
CONECT      CAF    3 CAC  CAT  HAF
CONECT      CAG    3 CAD  CAU  HAG
CONECT      CAH    3 CAS  CAV  HAH
CONECT      CAI    4 CAJ  NAN  HAI HAIA
CONECT      CAJ    4 CAI  CAX  HAJ HAJA
CONECT      CAK    4 NAN  CAW  HAK HAKA
CONECT      CAL    4 OAP  OAQ  HAL HALA
CONECT      CAM    4 OAO  CAW  HAM HAMA
CONECT      NAN    3 CAI  CAK HNAN
CONECT      OAO    2 CAM  CAS
CONECT      OAP    2 CAL  CAU
CONECT      OAQ    2 CAL  CAV
CONECT      CAR    3 FAA  CAB  CAC
CONECT      CAS    3 CAD  CAH  OAO
CONECT      CAT    3 CAE  CAF  CAX
CONECT      CAU    3 CAG  OAP  CAV
CONECT      CAV    3 CAH  OAQ  CAU
CONECT      CAW    4 CAK  CAM  CAX  HAW
CONECT      CAX    4 CAJ  CAT  CAW  HAX
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    8PR             44
HETSYN     8PR (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluoro
HETSYN   2 8PR phenyl)piperidine
HETNAM     8PR Paroxetine
FORMUL      8PR    C19 H20 F1 N1 O3

RESIDUE   8PS     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O17
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      O17    2 C6   H17
CONECT      O7     2 C5   C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 O17
END   
HET    8PS             48
HETNAM     8PS 5-OCTYL-2-PHENOXYPHENOL
FORMUL      8PS    C20 H26 O2

RESIDUE   8SP     76
CONECT      N      3 CA   H    H2
CONECT      P      4 OG   O2P  O3G  O3P
CONECT      OG     2 P    CB
CONECT      C1A    3 O1A  O1G  C2A
CONECT      O1A    1 C1A
CONECT      C1B    3 O1B  C2B  O2G
CONECT      O1B    1 C1B
CONECT      CB     4 OG   CA   HB3  HB2
CONECT      C1G    4 O1G  C2G H11G H21G
CONECT      O1G    2 C1A  C1G
CONECT      C2A    4 C1A  C3A H12A H22A
CONECT      C2B    4 C1B  C3B H12B H22B
CONECT      CA     4 N    CB   C    HA
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      O2P    1 P
CONECT      C3A    4 C2A  C4A H13A H23A
CONECT      C3B    4 C2B  C4B H13B H23B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C3G    4 C2G  O3G H13G H23G
CONECT      O3G    2 P    C3G
CONECT      O3P    2 P    H42
CONECT      C4A    4 C3A  C5A H14A H24A
CONECT      C4B    4 C3B  C5B H14B H24B
CONECT      C5A    4 C4A  C6A H15A H25A
CONECT      C5B    4 C4B  C6B H15B H25B
CONECT      C6A    4 C5A  C7A H16A H26A
CONECT      C6B    4 C5B  C7B H16B H26B
CONECT      C7A    4 C6A  C8A H17A H27A
CONECT      C7B    4 C6B  C8B H17B H27B
CONECT      C8A    4 C7A H18A H28A H38A
CONECT      C8B    4 C7B H18B H28B H38B
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT     H11G    1 C1G
CONECT     H21G    1 C1G
CONECT      H      1 N
CONECT     H12A    1 C2A
CONECT     H22A    1 C2A
CONECT     H12B    1 C2B
CONECT     H22B    1 C2B
CONECT      HA     1 CA
CONECT      H2G    1 C2G
CONECT      H2     1 N
CONECT     H13A    1 C3A
CONECT     H23A    1 C3A
CONECT     H13B    1 C3B
CONECT     H23B    1 C3B
CONECT     H13G    1 C3G
CONECT     H23G    1 C3G
CONECT     H14A    1 C4A
CONECT     H24A    1 C4A
CONECT     H14B    1 C4B
CONECT     H24B    1 C4B
CONECT     H15A    1 C5A
CONECT     H25A    1 C5A
CONECT     H15B    1 C5B
CONECT     H25B    1 C5B
CONECT     H16A    1 C6A
CONECT     H26A    1 C6A
CONECT     H16B    1 C6B
CONECT     H26B    1 C6B
CONECT     H17A    1 C7A
CONECT     H27A    1 C7A
CONECT     H17B    1 C7B
CONECT     H27B    1 C7B
CONECT     H18A    1 C8A
CONECT     H28A    1 C8A
CONECT     H38A    1 C8A
CONECT     H18B    1 C8B
CONECT     H28B    1 C8B
CONECT     H38B    1 C8B
CONECT      HXT    1 OXT
xxCONECT      H42    1 O3P
END   
HET    8SP             76
HETNAM     8SP O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)p
HETNAM   2 8SP hosphoryl]-L-serine
FORMUL      8SP    C22 H42 N1 O10 P1

RESIDUE   8ST     40
CONECT     CL16    1 C13
CONECT      C13    3CL16  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  N9
CONECT      N9     3 C10  C7   HN9
CONECT      C7     3 N9   O8   C2
CONECT      O8     1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C3   C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  N22  H23
CONECT      N22    2 C23  C21
CONECT      C21    3 N22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    8ST             40
HETNAM     8ST N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzami
HETNAM   2 8ST de
FORMUL      8ST    C19 H16 Cl1 N3 O1

RESIDUE   8T3     44
CONECT      CL     1 C21
CONECT      C21    3 CL   C20  C25
CONECT      C20    3 C21  N10  H20
CONECT      N10    2 C20  C12
CONECT      C25    3 C21  C18  H25
CONECT      C18    3 C25  C12  H18
CONECT      C12    3 N10  C18  C8
CONECT      C8     3 C12  O16  N11
CONECT      O16    1 C8
CONECT      N11    3 C8   C15  H11
CONECT      C15    3 N11  C22  C14
CONECT      C22    3 C15  C19  H22
CONECT      C19    3 C22  C13  H19
CONECT      C13    3 C19  F23  C7
CONECT      F23    1 C13
CONECT      C14    3 C15  C7   H14
CONECT      C7     3 C13  C14  C2
CONECT      C2     4 C7   C24  C9   N1
CONECT      C24    4 C2  H241 H242 H243
CONECT      C9     4 C2   C4  H91C H92C
CONECT      C4     4 C9   C6   C3   H4
CONECT      C6     4 C4   C3  H61C H62C
CONECT      C3     4 C4   C6   C5   H3
CONECT      C5     3 C3   N1   N17
CONECT      N1     2 C2   C5
CONECT      N17    3 C5  H171 H172
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT      H11    1 N11
CONECT      H22    1 C22
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 C3
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    8T3             44
HETSYN     8T3 N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]he
HETSYN   2 8T3 pt-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carbox
HETSYN   3 8T3 amide
HETNAM     8T3 N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]h
HETNAM   2 8T3 ept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine
HETNAM   3 8T3 -2-carboxamide
FORMUL      8T3    C19 H18 Cl1 F1 N4 O1

RESIDUE   8TO     95
CONECT      CAA    4 OAZ  HAA HAAA HAAB
CONECT      CAB    4 OBA  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA  H1
CONECT      CAD    4 CBE  HAD HADA  H2
CONECT      CAE    4 CBG  HAE HAEA HAEB
CONECT      CAF    4 CBM  HAF HAFA HAFB
CONECT      CAG    4 CBN  HAG HAGA HAGB
CONECT      CAH    4 NBS  HAH HAHA HAHB
CONECT      CAI    4 NBS  HAI HAIA HAIB
CONECT      NAJ    3 CBC HNAJ HNAA
CONECT      OAK    1 CBC
CONECT      OAL    1 CBF
CONECT      OAM    1 CBK
CONECT      OAN    1 CBL
CONECT      OAO    2 CBQ HOAO
CONECT      CAP    3 CAQ  CAR  HAP
CONECT      CAQ    3 CAP  CBD  HAQ
CONECT      CAR    3 CAP  CBO  HAR
CONECT      CAS    3 CBE  CBN HASA
CONECT      CAT    4 CAU  NAX  HAT HATA
CONECT      CAU    4 CAT  NBS  HAU HAUA
CONECT      CAV    4 CBH  CBM  HAV HAVA
CONECT      CAW    4 CBM  CBP  HAW HAWA
CONECT      NAX    3 CAT  CBI HNAX
CONECT      NAY    3 CBF  CBJ HNAY
CONECT      OAZ    2 CAA  CBO
CONECT      OBA    2 CAB  CBP
CONECT      OBB    2 CBC  CBR
CONECT      CBC    3 NAJ  OAK  OBB
CONECT      CBD    3 CAC  CAQ  CBF
CONECT      CBE    3 CAD  CAS  CBR
CONECT      CBF    3 OAL  NAY  CBD
CONECT      CBG    3 CAE  CBJ  CBK
CONECT      CBH    3 CAV  CBI  CBL
CONECT      CBI    3 NAX  CBH  CBK
CONECT      CBJ    3 NAY  CBG  CBL
CONECT      CBK    3 OAM  CBG  CBI
CONECT      CBL    3 OAN  CBH  CBJ
CONECT      CBM    4 CAF  CAV  CAW  HBM
CONECT      CBN    4 CAG  CAS  CBQ  HBN
CONECT      CBO    4 CAR  OAZ  CBR  HBO
CONECT      CBP    4 CAW  OBA  CBQ  HBP
CONECT      CBQ    4 OAO  CBN  CBP  HBQ
CONECT      CBR    4 OBB  CBE  CBO  HBR
CONECT      NBS    3 CAH  CAI  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT     HOAO    1 OAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      H1     1 CAC
CONECT      H2     1 CAD
END   
HET    8TO             95
HETNAM     8TO (4E,6E,8S,9R,10E,12R,13R,14S,16R)-19-{[2-(dimethylamino
HETNAM   2 8TO )ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16,21-p
HETNAM   3 8TO entamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(
HETNAM   4 8TO 21),4,6,10,18-pentaen-9-yl carbamate
FORMUL      8TO    C33 H50 N4 O8

RESIDUE   8TX     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   S8   N9
CONECT      S8     1 C8
CONECT      N9     3 C4   C8   HN9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      HN9    1 N9
END   
HET    8TX             16
HETNAM     8TX 8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
FORMUL      8TX    C5 H4 N4 O2 S1

RESIDUE   8UP     37
CONECT      BR     1 C14
CONECT      C14    4 BR   C13  H14  H13
CONECT      C13    4 C14  C12  H12  H11
CONECT      C12    4 C13  O2   H9   H10
CONECT      O2     2 C12  C11
CONECT      C11    3 O2   C2   C10
CONECT      C2     3 C11  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H2   H3   H1
CONECT      C10    3 C11  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C15  C7
CONECT      C15    3 C8   N2   N1
CONECT      N2     3 C15  H17  H15
CONECT      N1     2 C15  H16
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H14    1 C14
CONECT      H13    1 C14
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H1     1 C1
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H8     1 C9
CONECT      H17    1 N2
CONECT      H15    1 N2
CONECT      H16    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    8UP             37
HETNAM     8UP 8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidami
HETNAM   2 8UP de
FORMUL      8UP    C15 H17 Br1 N2 O2

RESIDUE   8XQ     21
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    1 CAJ
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  NAI  HAE
CONECT      CAF    3 CAG  CAK  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAH    3 CAD  CAM  HAH
CONECT      NAI    2 CAE  CAN
CONECT      CAJ    3 OAA  OAB  CAL
CONECT      CAK    3 OAC  CAF  CAN
CONECT      CAL    3 CAG  CAJ  CAM
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 NAI  CAK  CAM
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    8XQ             21
HETNAM     8XQ 8-hydroxyquinoline-5-carboxylic acid
FORMUL      8XQ    C10 H7 N1 O3

RESIDUE   8Y6     50
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   F1
CONECT      C7     3 C11  C16  C19
CONECT      C8     3 C9   C11  C23
CONECT      C9     3 C8   N1   C13
CONECT      N1     3 C9   C10  C15
CONECT      C10    3 N1   C11  C14
CONECT      C11    3 C7   C8   C10
CONECT      C12    3 C13  F2   C22
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C10  O1   O3
CONECT      C15    4 C1   N1  H151 H152
CONECT      O1     1 C14
CONECT      C16    3 C7   N2   O2
CONECT      N2     3 C16  C17  HA
CONECT      C17    3 N2   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      O2     1 C16
CONECT      O3     2 C14  H3
CONECT      F1     1 C6
CONECT      C20    3 C3   O4   N3
CONECT      O4     1 C20
CONECT      N3     3 C20  C21  HB
CONECT      N4     2 C4   C21
CONECT      C21    3 N3   N4   H21
CONECT      F2     1 C12
CONECT      C22    3 C12  C23  C25
CONECT      C23    3 C8   C22  O5
CONECT      O5     2 C23  C24
CONECT      C25    3 C22  C24  H25
CONECT      C24    3 O5   C25  H24
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H5     1 C5
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H3     1 O3
CONECT      HA     1 N2
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HB     1 N3
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    8Y6             50
HETNAM     8Y6 4-fluoranyl-6-[(7-fluoranyl-4-oxidanylidene-3H-quinazol
HETNAM   2 8Y6 in-6-yl)methyl]-8-(2-oxidanylidene-1H-pyridin-3-yl)furo
HETNAM   3 8Y6 [2,3-e]indole-7-carboxylic acid
FORMUL      8Y6    C25 H14 F2 N4 O5

RESIDUE   900     56
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  C42
CONECT      O17    2 C1   C18
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  N21  C29
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  O37
CONECT      C29    3 C20  C28  H29
CONECT      O32    2 C27  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      O37    2 C28  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      C42    3 C13  N43  O55
CONECT      N43    3 C42  C44  H43
CONECT      C44    3 N43  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48 CL54
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT     CL54    1 C47
CONECT      O55    1 C42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H43    1 N43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    900             56
HETNAM     900 N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]n
HETNAM   2 900 aphthalene-1-carboxamide
FORMUL      900    C28 H21 Cl1 N2 O4

RESIDUE   901     87
CONECT      O6     2 C24  HO6
CONECT      C24    3 O6   O7   C8
CONECT      O7     1 C24
CONECT      C8     3 C24  O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C26  C2
CONECT      C26    3 N4   C27  C25
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C26  C30  C31
CONECT      C31    3 C25  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31  H10
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C32
CONECT      C32    4 C1   C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      C7     4 C5   C9   H71  H72
CONECT      C9     4 C7   N1   C11  H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   C23
CONECT      O4     1 C10
CONECT      C23    4 C10 H231 H232 H233
CONECT      C11    3 C9   O8   N2
CONECT      O8     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C15  C16 H141 H142
CONECT      C16    3 C14  O1   N3
CONECT      O1     1 C16
CONECT      N3     3 C16  C17  HN3
CONECT      C17    4 N3   C22  C18  H17
CONECT      C22    3 C17  O2   O3
CONECT      O2     1 C22
CONECT      O3     2 C22  HO3
CONECT      C18    4 C17  C34 H181 H182
CONECT      C34    4 C18  S1  H341 H342
CONECT      S1     2 C34  C35
CONECT      C35    4 S1  H351 H352 H353
CONECT      HO6    1 O6
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 O10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    901             87
HETSYN     901 COMPOUND 19
HETNAM     901 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-P
HETNAM   2 901 ROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-
HETNAM   3 901 OXALYL-AMINO]-BENZOIC ACID
FORMUL      901    C32 H40 N4 O10 S1

RESIDUE   902     64
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   N7   N8
CONECT      N7     2 C6   N62
CONECT      N8     2 C6   N61
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N28
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N28    3 C11  C29 HN28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  S44
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      S44    4 N32  O45  O46  C47
CONECT      O45    1 S44
CONECT      O46    1 S44
CONECT      C47    4 S44  C48 H471 H472
CONECT      C48    3 C47  C51  C55
CONECT      C51    3 C48  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C48  C54  H55
CONECT      N61    2 N8   N62
CONECT      N62    3 N7   N61 HN62
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     HN62    1 N62
END   
HET    902             64
HETNAM     902 {[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)
HETNAM   2 902 -4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
FORMUL      902    C25 H25 Br1 N6 O5 S2

RESIDUE   903     84
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C40
CONECT      C5     3 C4   C6   C37
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C16  H10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N10  C17  C25  H16
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C20  C22
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C22    4 N18  C23 H221 H222
CONECT      C23    3 C22  C26  C30
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C16  C24 H251 H252
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    3 C5   O38  O39
CONECT      O38    2 C37  C81
CONECT      O39    1 C37
CONECT      C40    4 C4   C41  C75  F80
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      C75    3 C40  O76  O77
CONECT      O76    2 C75  H76
CONECT      O77    1 C75
CONECT      F80    1 C40
CONECT      C81    4 O38 H811 H812 H813
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H42    1 O42
CONECT      H76    1 O76
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
END   
HET    903             84
HETSYN     903 RU90395
HETNAM     903 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEP
HETNAM   2 903 AN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FL
HETNAM   3 903 UORO-MALONIC ACID
FORMUL      903    C35 H36 F1 N3 O9

RESIDUE   905     66
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   C22
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C12  H4
CONECT      C5     3 C4   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   S1   HN2
CONECT      S1     4 N2   O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   C11
CONECT      N3     3 C10 HN31 HN32
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C21
CONECT      C13    3 C12  F1   C14
CONECT      F1     1 C13
CONECT      C14    3 C13  O5   C17
CONECT      O5     2 C14  C15
CONECT      C15    4 O5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  O6   C21
CONECT      O6     2 C18  C19
CONECT      C19    4 O6   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C12  C18  H21
CONECT      C22    3 C3   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C1   C23  C25
CONECT      C25    3 C24  N4   N5
CONECT      N4     2 C25  HN4
CONECT      N5     3 C25 HN51 HN52
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    905             66
HETNAM     905 (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY
HETNAM   2 905 -2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDIN
HETNAM   3 905 E
FORMUL      905    C25 H28 F1 N5 O6 S1

RESIDUE   907     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3' H32' H33' H34'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' BR5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT     BR5'    1 C5'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     H32'    1 CV'
CONECT     H33'    1 CV'
CONECT     H34'    1 CV'
CONECT     HC4'    1 C4'
END   
HET    907             35
HETSYN     907 CRA_9076
HETNAM     907 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-MET
HETNAM   2 907 HYLBENZENOLATE
FORMUL      907    C16 H14 Br1 N3 O1

RESIDUE   910     44
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C2   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT     BR19    1 C4
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O25  O26
CONECT      O25    2 C22 HO25
CONECT      O26    1 C22
CONECT      N29    3 C11  C30 HN29
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    3 C30  C34  C38
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C31  C37  H38
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HO25    1 O25
CONECT     HN29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    910             44
HETNAM     910 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THI
HETNAM   2 910 OPHENE-2-CARBOXYLIC ACID
FORMUL      910    C20 H16 Br1 N1 O5 S1

RESIDUE   911     19
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O5     2 P1   HO5
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   H16 H16A H16B
xxCONECT      HO3    1 O3
xxCONECT      HO5    1 O5
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    911             19
HETSYN     911 Etidronic acid
HETNAM     911 (1-hydroxyethane-1,1-diyl)bis(phosphonic acid)
FORMUL      911    C2 H8 O7 P2

RESIDUE   913     24
CONECT      C1     4 N1   C2  H11C H12C
CONECT      N1     3 C1  H11N H12N
CONECT      C2     3 C1   C3   C11
CONECT      N2     3 C6   C7   N8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C11
CONECT      C7     3 N2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N8   H9
CONECT      C11    3 C2   C6   H11
CONECT      N8     2 N2   C9
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    913             24
HETSYN     913 FRAGMENT CC32913
HETNAM     913 (3-PYRAZOL-1-YLPHENYL)METHANAMINE
FORMUL      913    C10 H11 N3

RESIDUE   914     43
CONECT      C1     4 O1   C2   O2   H1
CONECT      F1     1 C3
CONECT      N1     3 C4   C5   C7
CONECT      O1     2 C1   C4
CONECT      P1     4 O3   O4   O8   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C6   C7
CONECT      O2     2 C1   C10
CONECT      P2     4 O4   O5   O6   O9
CONECT      C3     3 F1   C2   C4
CONECT      N3     2 C5   C8
CONECT      O3     2 P1   HO3
CONECT      P3     4 O6   O7   O10  O11
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C8   C9
CONECT      O4     2 P1   P2
CONECT      C5     3 N1   N3   C6
CONECT      N5     3 C9   HN5 HN5A
CONECT      O5     1 P2
CONECT      C6     3 N2   C5   C9
CONECT      O6     2 P2   P3
CONECT      C7     3 N1   N2   H7
CONECT      O7     1 P3
CONECT      C8     3 N3   N4   H8
CONECT      O8     1 P1
CONECT      C9     3 N4   N5   C6
CONECT      O9     2 P2   HO9
CONECT      C10    4 P1   O2   H10 H10A
CONECT      O10    2 P3  HO10
CONECT      O11    2 P3  HO11
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
xxCONECT     HO10    1 O10
xxCONECT     HO11    1 O11
END   
HET    914             43
HETSYN     914 [(5-(6-amino-purin-9-yl)-4-fluoro-2,5-dihydro-furan-2-y
HETSYN   2 914 loxymethyl)phosphonate-diphosphate]
HETNAM     914 [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofura
HETNAM   2 914 n-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxy-p
HETNAM   3 914 hosphinic acid
FORMUL      914    C10 H13 F1 N5 O11 P3

RESIDUE   915     42
CONECT      C1     3 C2   C6   S15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   F10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F10    1 C4
CONECT      C11    4 C3  H111 H112 H113
CONECT      S15    4 C1   N16  O22  O23
CONECT      N16    3 S15  C17  H16
CONECT      C17    4 N16  C18  C27  H17
CONECT      C18    3 C17  N19  O21
CONECT      N19    3 C18  O20  H19
CONECT      O20    2 N19  H20
CONECT      O21    1 C18
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      C27    4 C17  C29  C33  H27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C27  C32 H331 H332
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H19    1 N19
CONECT      H20    1 O20
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    915             42
HETNAM     915 (2R)-2-{[(4-FLUORO-3-METHYLPHENYL)SULFONYL]AMINO}-N-HYD
HETNAM   2 915 ROXY-2-TETRAHYDRO-2H-PYRAN-4-YLACETAMIDE
FORMUL      915    C14 H19 F1 N2 O5 S1

RESIDUE   916     70
CONECT      O21    1 C6
CONECT      C6     3 O21  C5   N7
CONECT      C5     4 C6   H1   H2   H3
CONECT      N7     3 C6   C8   H4
CONECT      C8     4 N7   C13  C9   H5
CONECT      C13    4 C8   C22  H6   H7
CONECT      C22    3 C13  C27  C23
CONECT      C27    3 C22  C26  H8
CONECT      C26    3 C27  C25  H9
CONECT      C25    3 C26  C24  H10
CONECT      C24    3 C25  C23  H11
CONECT      C23    3 C22  C24  H12
CONECT      C9     4 C8   O1   C10  H13
CONECT      O1     2 C9   H14
CONECT      C10    4 C9   N11  H15  H16
CONECT      N11    3 C10  C12  H17
CONECT      C12    4 N11  C15  C17  H19
CONECT      C15    4 C12  C2   H20  H21
CONECT      C2     4 C15  C4   C3   O14
CONECT      C4     4 C2   H22  H23  H24
CONECT      C3     4 C2   H25  H26  H27
CONECT      C17    3 C12  C18  C16
CONECT      C18    3 C17  C19  H28
CONECT      C19    3 C18  S20  C28
CONECT      S20    2 C19  C16
CONECT      C16    3 C17  S20  O14
CONECT      O14    2 C2   C16
CONECT      C28    4 C19  C29  H29  H30
CONECT      C29    4 C28  C32  C31  C30
CONECT      C32    4 C29  H31  H32  H33
CONECT      C31    4 C29  H34  H35  H36
CONECT      C30    4 C29  H37  H38  H39
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C27
CONECT      H9     1 C26
CONECT      H10    1 C25
CONECT      H11    1 C24
CONECT      H12    1 C23
CONECT      H13    1 C9
CONECT      H14    1 O1
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N11
CONECT      H19    1 C12
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C4
CONECT      H25    1 C3
CONECT      H26    1 C3
CONECT      H27    1 C3
CONECT      H28    1 C18
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C32
CONECT      H32    1 C32
CONECT      H33    1 C32
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C30
END   
HET    916             70
HETNAM     916 N-[(2S,3R)-4-{[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl
HETNAM   2 916 -3,4-dihydro-2H-thieno[2,3-b]pyran-4-yl]amino}-3-hydrox
HETNAM   3 916 y-1-phenylbutan-2-yl]acetamide
FORMUL      916    C26 H38 N2 O3 S1

RESIDUE   919     69
CONECT      C1     3 C2   C6   N49
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 N10  C14  H9
CONECT      N10    2 C4   C9
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C22    3 N23  C27  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C70
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O65
CONECT      C27    3 C22  C26  H27
CONECT      C34    3 C35  C39  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O65
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  F68
CONECT      C39    3 C34  C38  N60
CONECT      C46    3 C47  N50  C79
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  N56
CONECT      N49    3 C1   C48  N50
CONECT      N50    2 C46  N49
CONECT      N56    3 C48  C58 HN56
CONECT      C58    3 N56  N60  O63
CONECT      N60    3 C39  C58 HN60
CONECT      O63    1 C58
CONECT      O65    2 C26  C36
CONECT      F68    1 C38
CONECT      C70    3 C24  O72  N74
CONECT      O72    1 C70
CONECT      N74    3 C70  C76 HN74
CONECT      C76    4 N74  H76 H76A H76B
CONECT      C79    4 C46  C81  C83  C85
CONECT      C81    4 C79  H81 H81A H81B
CONECT      C83    4 C79  H83 H83A H83B
CONECT      C85    4 C79  H85 H85A H85B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H47    1 C47
CONECT     HN56    1 N56
CONECT     HN60    1 N60
CONECT     HN74    1 N74
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     H76B    1 C76
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
CONECT      H83    1 C83
CONECT     H83A    1 C83
CONECT     H83B    1 C83
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
END   
HET    919             69
HETSYN     919 DCC-2036
HETNAM     919 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]
HETNAM   2 919 carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-ca
HETNAM   3 919 rboxamide
FORMUL      919    C30 H28 F1 N7 O3

RESIDUE   91B     34
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C7   H12
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C10  C8   C13
CONECT      C7     3 C12  C8   N4
CONECT      C3     4 C2   N4  H31C H32C
CONECT      C5     4 C6   N4  H51C H52C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      C6     4 C5   N1  H61C H62C
CONECT      C15    4 N1  H151 H152 H153
CONECT      C13    4 C9   N14 H131 H132
CONECT      N4     3 C7   C3   C5
CONECT      N1     3 C2   C6   C15
CONECT      N14    3 C13 H141 H142
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    91B             34
HETSYN     91B FRAGMENT CC35913
HETNAM     91B 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE
FORMUL      91B    C12 H19 N3

RESIDUE   91F     31
CONECT      O      1 C14
CONECT      C14    3 O    N1   C13
CONECT      N1     3 C14  C7   H1
CONECT      C7     3 N1   C4   N
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   S    C2
CONECT      S      2 C1   C
CONECT      C      4 S    HC1  HC2  HC3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N      2 C7   C8
CONECT      C8     3 N    C13  C9
CONECT      C13    3 C14  C8   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    91F             31
HETNAM     91F 2-(4-methylsulfanylphenyl)-3H-quinazolin-4-one
FORMUL      91F    C15 H12 N2 O1 S1

RESIDUE   91U     62
CONECT      C47    3 O48  C49  N
CONECT      O48    1 C47
CONECT      C49    4 C47  H49 H49A H49B
CONECT      C1     4 C6   C2   C31  H1
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N      3 C47  C15  HN
CONECT      C15    4 N    C31  C14  H15
CONECT      C31    4 C1   C15  H31 H31A
CONECT      C14    3 C15  O32  N1
CONECT      O32    1 C14
CONECT      N1     3 C14  C32  C33
CONECT      C32    4 N1   C7   C35  H32
CONECT      C7     3 C32  O22  N23
CONECT      O22    1 C7
CONECT      C35    4 C32  C34  H35 H35A
CONECT      C34    4 C35  C33  H34 H34A
CONECT      C33    4 N1   C34  H33 H33A
CONECT      N23    3 C7   C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL21
CONECT      C30    3 C25  C29  H30
CONECT     CL21    1 C29
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN     1 N
CONECT      H15    1 C15
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
END   
HET    91U             62
HETNAM     91U N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-pro
HETNAM   2 91U linamide
FORMUL      91U    C23 H32 Cl1 N3 O3

RESIDUE   922     60
CONECT      C37    3 C38  C36  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C36  H41
CONECT      C36    3 C37  C41  C33
CONECT      C33    4 C36  O32 H331 H332
CONECT      O32    2 C33  C30
CONECT      C30    3 O32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C25 HN29
CONECT      C25    4 N29  C26  P24  H25
CONECT      C26    4 C25  C28  C27  H26
CONECT      C28    4 C26 H281 H282 H283
CONECT      C27    4 C26 H271 H272 H273
CONECT      P24    4 C25  O34  O35  O23
CONECT      O34    1 P24
CONECT      O35    2 P24 HO35
CONECT      O23    2 P24  C1
CONECT      C1     4 O23  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N9
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N12  N11
CONECT      N12    2 C10 HN12
CONECT      N11    3 C10 H111 H112
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN29    1 N29
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
xxCONECT     HO35    1 O35
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    922             60
HETNAM     922 (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY
HETNAM   2 922 DROXY-5-ISOPROPYL-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOS
HETNAM   3 922 PHANONAN-9-OIC ACID 6-OXIDE
FORMUL      922    C21 H27 N4 O7 P1

RESIDUE   923     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O9   C29  H8
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  H10
CONECT      C11    3 C10  O12  C15
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  O33
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C11  C14  O34
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C18  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C19  C23
CONECT      C25    4 C23  C26  O27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    2 C25 HO27
CONECT      C28    4 C25  H28 H28A H28B
CONECT      C29    4 C8   O30  C31  C32
CONECT      O30    2 C29 HO30
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  H32 H32A H32B
CONECT      O33    1 C13
CONECT      O34    2 C15 HO34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT     HO34    1 O34
END   
HET    923             62
HETSYN     923 Aspulvinone J-CR
HETNAM     923 (5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dih
HETNAM   2 923 ydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-y
HETNAM   3 923 l)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H
HETNAM   4 923 )-one
FORMUL      923    C27 H28 O7

RESIDUE   924     47
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   N3   C28
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S7   C28
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   H8
CONECT      C9     3 C8   C10  C28
CONECT      C10    3 C9   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C17
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16  H15 H181
CONECT      C16    4 C15  C17  H16  H19
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C10  C17  H18
CONECT      C19    3 N14  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C2   C6   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H181    1 C15
CONECT      H19    1 C16
END   
HET    924             47
HETNAM     924 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-
HETNAM   2 924 indol-1-yl]-2-phenylethanone
FORMUL      924    C23 H19 N3 O1 S1

RESIDUE   925     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 O1   C2   C6
CONECT      O1     2 N1   HO1
CONECT      C2     4 C1   N1   C3   C28
CONECT      N2     3 C4   C9   HN2
CONECT      O2     1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C18  C19
CONECT      O3     2 C26  HO3
CONECT      C4     4 N2   C3   C5   H4
CONECT      N4     3 N5   C18  C21
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     2 N4   C16
CONECT      C6     4 N1   C5   C7   C8
CONECT      N6     3 C21  C22  HN6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     3 N2   O2   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 N5   C14  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   N4   C17
CONECT      C19    3 N3   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N4   N6   C20
CONECT      C22    3 N6   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 O3   C25  C27
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C2   H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    925             69
HETSYN     925 N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3
HETSYN   2 925 -hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benza
HETSYN   3 925 mide
HETNAM     925 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2
HETNAM   2 925 -yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)be
HETNAM   3 925 nzamide
FORMUL      925    C28 H32 N6 O3

RESIDUE   926     33
CONECT      O13    1 C3
CONECT      C3     3 O13  N2   C4
CONECT      N2     3 C3   C1   H14
CONECT      C1     3 N2   C6   C10
CONECT      C6     3 C1   C5   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C10    3 C1   C11  C9
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C7   H6
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   S14
CONECT      C9     3 C10  C8   H8
CONECT      S14    2 C8   C15
CONECT      C15    3 S14  N19  N16
CONECT      N19    3 C15  C18  C20
CONECT      C18    3 N19  C17  H9
CONECT      C20    4 N19  H10  H11  H12
CONECT      N16    2 C15  C17
CONECT      C17    3 C18  N16  H13
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C7
CONECT      H8     1 C9
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C17
CONECT      H14    1 N2
END   
HET    926             33
HETNAM     926 6-{3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]phenyl}pyridi
HETNAM   2 926 n-2(1H)-one
FORMUL      926    C15 H13 N3 O1 S1

RESIDUE   928     22
CONECT      N15    1 C14
CONECT      C14    2 N15  C4
CONECT      C4     3 C14  C3   C5
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C3   N1
CONECT      C5     3 C4   N13  N1
CONECT      N13    3 C5  HN13 HN1A
CONECT      N1     3 N2   C5   C6
CONECT      C6     3 N1   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10 CL12  C8
CONECT     CL12    1 C9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      H3     1 C3
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    928             22
HETNAM     928 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
FORMUL      928    C10 H7 Cl1 N4

RESIDUE   929    113
CONECT      O6     1 C34
CONECT      C34    3 O6   N4   C30
CONECT      N4     3 C34  C35  HN4
CONECT      C35    4 N4   C36  C37  H35
CONECT      C36    3 C35  C42  C38
CONECT      C42    3 C36  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C36  C39  H38
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C30    3 C34  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N5   C33
CONECT      N5     3 C32  S    C43
CONECT      S      4 N5   O8   C44  O7
CONECT      O8     1 S
CONECT      C44    4 S    H44 H44A H44B
CONECT      O7     1 S
CONECT      C43    4 N5   H43 H43A H43B
CONECT      C33    3 C32  C27  H33
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C33  C29  C28
CONECT      C28    3 C27  O5   N1
CONECT      O5     1 C28
CONECT      N1     3 C28  C5   HN1
CONECT      C5     4 N1   C6   C1   H5
CONECT      C6     4 C5   O2   H6   H6A
CONECT      O2     2 C6   C20
CONECT      C20    4 O2   C21  H20 H20A
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  F1   C24
CONECT      F1     1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F2   C22
CONECT      F2     1 C23
CONECT      C22    3 C21  C23  H22
CONECT      C1     4 C5   O1   C3   H1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   C2   H3   H3A
CONECT      C2     4 C3   C7   C4   H2
CONECT      C7     4 C2   H7   H7A  H7B
CONECT      C4     3 C2   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C8   HN2
CONECT      C8     4 N2   C10  C9   H8
CONECT      C10    4 C8   C12  C11  H10
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C9     3 C8   O4   N3
CONECT      O4     1 C9
CONECT      N3     3 C9   C13  HN3
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      HN4    1 N4
CONECT      H35    1 C35
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H31    1 C31
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    929            113
HETSYN     929 N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,
HETSYN   2 929 5-DIFLUORO-BENZYLOXYMETHYL)-2-HYDROXY-PENTYL]-5-[Methyl
HETSYN   3 929 (METHANESULFONYL)Amino]-N'-(1-PHENYL-ETHYL)-ISOPHTHALAM
HETSYN   4 929 IDE
HETNAM     929 N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy
HETNAM   2 929 -5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)
HETNAM   3 929 butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsul
HETNAM   4 929 fonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarbo
HETNAM   5 929 xamide
FORMUL      929    C44 H53 F2 N5 O8 S1

RESIDUE   92G     21
CONECT      O7     2 C1   HO7
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 O7   C6   C2
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   C8
CONECT      C8     3 C4   C12  N9
CONECT      C10    3 S11  N9   N13
CONECT      C12    3 C8   S11  H12
CONECT      S11    2 C10  C12
CONECT      N9     2 C8   C10
CONECT      N13    3 C10 HN13 HN1A
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    92G             21
HETNAM     92G 4-(2-amino-1,3-thiazol-4-yl)phenol
FORMUL      92G    C9 H8 N2 O1 S1

RESIDUE   92M     68
CONECT      C4     3 C5   N3   NAE
CONECT      C5     3 C4   C6   NBG
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAT    4 CAU  NAS  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAW  CAX  HAV
CONECT      OAW    2 CAV HOAW
CONECT      CAX    4 CAV  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAS  HAY HAYA
CONECT      NAS    3 CAT  CAY  CAR
CONECT      CAR    3 NAS  CAZ  CAQ
CONECT      CAZ    3 CAR  CBA  HAZ
CONECT      CBA    3 CAZ  OBB  CAO
CONECT      OBB    2 CBA  CBC
CONECT      CBC    4 OBB  HBC HBCA HBCB
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CBA  CAP  NAN
CONECT      NAN    3 CAO  C2  HNAN
CONECT      C2     3 N1   N3   NAN
CONECT      NBG    3 C5   CBH  CAB
CONECT      CBH    4 NBG  HBH HBHA HBHB
CONECT      CAB    3 NBG  OAA  CAC
CONECT      OAA    1 CAB
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  NAE  HAD HADA
CONECT      NAE    3 C4   CAD  CAF
CONECT      CAF    4 NAE  CAG  CAJ  HAF
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAF  CAI  HAJ HAJA
CONECT      H6     1 C6
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HOAW    1 OAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     HNAN    1 NAN
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    92M             68
HETSYN     92M 9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxy
HETSYN   2 92M phenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4
HETSYN   3 92M ,5-b][1,4]diazepin-6-one
HETNAM     92M 9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyp
HETNAM   2 92M henylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4
HETNAM   3 92M ]diazepin-6(7H)-one
FORMUL      92M    C25 H34 N6 O3

RESIDUE   92P     21
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C9
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 C6   C9   H5
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 N3   N5   C8
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    92P             21
HETNAM     92P 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID
FORMUL      92P    C9 H8 N2 O2

RESIDUE   930     56
CONECT      F2     1 C21
CONECT      C21    3 F2   C15  C24
CONECT      C15    3 C21  C22  N2
CONECT      C22    3 C15  C26  H22
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  C24
CONECT      C28    4 C27  C7   N4   H28
CONECT      C7     4 C28  C11 H71C H72C
CONECT      C11    4 C7   C8  H111 H112
CONECT      C8     4 C11  N4  H81C H82C
CONECT      N4     3 C28  C8   H4
CONECT      C24    3 C21  C27  H24
CONECT      N2     3 C15  C50  C14
CONECT      C50    3 N2   O3   C12
CONECT      O3     1 C50
CONECT      C12    4 C50  C13  N1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      N1     3 C12  S1   H1
CONECT      S1     4 N1   O2   O1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C6     3 S1   C16  C5
CONECT      C16    3 C6   C18  H16
CONECT      C18    3 C16  C17  H18
CONECT      C17    3 C18  C4   C9
CONECT      C4     3 C17  C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C9     3 C17  C1   H9
CONECT      C1     3 C9   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H4     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    930             56
HETNAM     930 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2S)-2-PYRROLIDINYL]PHENYL
HETNAM   2 930 }-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
FORMUL      930    C24 H23 Cl1 F1 N3 O3 S1

RESIDUE   931     56
CONECT      F1     1 C7
CONECT      C7     3 F1   C6   C8
CONECT      C6     3 C7   C11  H6
CONECT      C1     4 N1   C80 H11C H12C
CONECT      N1     3 C1   C28  H1
CONECT      C11    3 C6   C10  C28
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N2
CONECT      N2     3 C8   C25  C12
CONECT      C25    3 N2   O3   C14
CONECT      O3     1 C25
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C25  C13  N3   H14
CONECT      N3     3 C14  S1   H3
CONECT      S1     4 N3   O2   O1   C15
CONECT      C70    4 C80  C28 H701 H702
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C80    4 C1   C70 H801 H802
CONECT      C24    3 C15  C23  H24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C23    3 C24  C18  C22
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      C28    4 N1   C11  C70  H28
CONECT      H6     1 C6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 N1
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT      H28    1 C28
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 N3
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    931             56
HETNAM     931 6-CHLORO-N-((3S)-2-OXO-1-{4-[(2R)-2--PYRROLIDINYL] PHEN
HETNAM   2 931 YL}-3-PYRROLIDINYL)-2-NAPHTHALENESULFONAMIDE
FORMUL      931    C24 H23 Cl1 F1 N3 O3 S1

RESIDUE   932     43
CONECT      C1     3 N2   C6   C7
CONECT      N2     3 C1   C3   C11
CONECT      C3     3 N2   C4   O26
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    3 N14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  H17
CONECT      C18    3 C17  C19  C25
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  N21  N24
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      C25    4 C18  H25 H25A H25B
CONECT      O26    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN21    1 N21
END   
HET    932             43
HETNAM     932 N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(
HETNAM   2 932 2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
FORMUL      932    C18 H17 N5 O2 S1

RESIDUE   933     43
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   H1
CONECT      C3     3 C2   N4   C10
CONECT      N4     2 C3   C6
CONECT      C5     3 N1   C6   N9
CONECT      C6     3 N4   C5   C7
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   N9   H2
CONECT      N9     3 C5   C8   H3
CONECT      C10    4 C3   C11  C12  H4
CONECT      C11    4 C10  C12  H5   H6
CONECT      C12    4 C10  C11  H7   H8
CONECT      C13    3 C7   N14  O15
CONECT      N14    3 C13  C16  H9
CONECT      O15    1 C13
CONECT      C16    4 N14  C17  C21  H10
CONECT      C17    4 C16  C18  C19  C20
CONECT      C18    4 C17  H11  H12  H13
CONECT      C19    4 C17  H14  H15  H16
CONECT      C20    4 C17  H17  H18  H19
CONECT      C21    4 C16  H20  H21  H22
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 N9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 N14
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
END   
HET    933             43
HETNAM     933 2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrol
HETNAM   2 933 o[2,3-b]pyrazine-7-carboxamide
FORMUL      933    C16 H22 N4 O1

RESIDUE   935     54
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  O13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C27  C28
CONECT      C18    3 C6   N19  H18
CONECT      N19    2 C18 HN19
CONECT      C20    4 C9   F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N25  C28  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N17  C26  H27 H27A
CONECT      C28    4 N17  C24  H28 H28A
CONECT      C29    4 N25  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H18    1 C18
CONECT     HN19    1 N19
END   
HET    935             54
HETNAM     935 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trif
HETNAM   2 935 luoromethyl)phenyl}pyridin-2-yl)methanimine
FORMUL      935    C21 H25 F3 N4 O1

RESIDUE   936     42
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   O44
CONECT      N7     3 C3   C8   C12
CONECT      C8     3 N7   C9   C37
CONECT      C9     3 C4   C8   C19
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      C12    4 N7  H121 H122 H123
CONECT      C19    4 C9   O20 H191 H192
CONECT      O20    2 C19  C24
CONECT      C24    3 O20  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28  N34
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C24  C28 H291
CONECT      N34    3 C27  O35  O36
CONECT      O35    1 N34
CONECT      O36    1 N34
CONECT      C37    4 C8  H371 H372 H373
CONECT      O44    2 C6   C45
CONECT      C45    4 O44 H451 H452 H453
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    936             42
HETNAM     936 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4
HETNAM   2 936 ,7-DIONE
FORMUL      936    C18 H16 N2 O6

RESIDUE   937     65
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   N3   N14
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 N3   C5   C10
CONECT      C7     4 C8   C9  H71C H72C
CONECT      C8     4 C5   C7  H81C H82C
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C6   C9   N11
CONECT      N11    3 C10  N12  C29
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C15
CONECT      N14    3 C2   C17  H14
CONECT      C15    3 C13  O16  N28
CONECT      O16    1 C15
CONECT      C17    3 N14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N32
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      N28    3 C15 H281 H282
CONECT      C29    4 N11  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      N32    3 C19  C33  C37
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  C36  C38
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    4 N32  C36 H371 H372
CONECT      C38    4 N35 H381 H382 H383
CONECT      H4     1 C4
CONECT      H14    1 N14
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    937             65
HETNAM     937 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TR
HETNAM   2 937 IFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]
HETNAM   3 937 INDAZOLE-3-CARBOXAMIDE
FORMUL      937    C24 H27 F3 N8 O3

RESIDUE   939     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C16  H7
CONECT      C8     3 C4   N9   C12
CONECT      N9     3 C8   C10  C27
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C8   C11  H12
CONECT      C13    3 C11  N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 N7   C17  C21
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N28
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      C27    4 N9  H271 H272 H273
CONECT      N28    3 C20  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      C34    4 N31 H341 H342 H343
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    939             58
HETNAM     939 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUORO
HETNAM   2 939 METHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBO
HETNAM   3 939 XAMIDE
FORMUL      939    C22 H24 F3 N7 O2

RESIDUE   93A     38
CONECT      O21    1 S16
CONECT      S16    4 O21  O20  N17  N15
CONECT      O20    1 S16
CONECT      N17    3 S16  C18  H17
CONECT      C18    3 N17  O19  C13
CONECT      O19    1 C18
CONECT      C13    3 C18  N12  C14
CONECT      N12    2 C13  C11
CONECT      C11    3 N12  N10  H11
CONECT      N15    3 S16  C14  H15
CONECT      C14    3 C13  N15  N10
CONECT      N10    3 C11  C14  C5
CONECT      C5     4 N10  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C4     4 C5   O7   C3   H4
CONECT      O7     2 C4   HO7
CONECT      C3     4 C4   O6   C2   H3
CONECT      O6     2 C3   HO6
CONECT      C2     4 O1   C3   C5'  H2
CONECT      C5'    4 C2   O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      H17    1 N17
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    93A             38
HETNAM     93A [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2
HETNAM   2 93A L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN
HETNAM   3 93A -2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      93A    C9 H13 N4 O10 P1 S1

RESIDUE   93G     40
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CM7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CG     3 C2'  CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CN     3 NN   ON   CE2
CONECT      NN     3 CN   HNN HNNA
CONECT      ON     1 CN
CONECT      CZ     3 OH   CE1  CE2
CONECT      C1'    4 N9   C2'  H1' H1'A
CONECT      C2'    3 CG   C1'  O2'
CONECT      O2'    1 C2'
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CN   CZ   CD2
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HOH    1 OH
CONECT      HNN    1 NN
CONECT     HNNA    1 NN
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
END   
HET    93G             40
HETNAM     93G 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUA
HETNAM   2 93G NINE
FORMUL      93G    C15 H15 N6 O4 1+

RESIDUE   93N     52
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C18
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   C11  O13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C27  C28
CONECT      C18    2 C6   N19
CONECT      N19    1 C18
CONECT      C20    4 C9   F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 N25  C28  H24 H24A
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 N17  C26  H27 H27A
CONECT      C28    4 N17  C24  H28 H28A
CONECT      C29    4 N25  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    93N             52
HETNAM     93N 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluorome
HETNAM   2 93N thyl)phenyl}pyridine-2-carbonitrile
FORMUL      93N    C21 H23 F3 N4 O1

RESIDUE   941     79
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 N1   C11  C7   H9
CONECT      N1     3 C9   C10  HN1
CONECT      C10    3 N1   O4   O9
CONECT      C11    3 C9   N2   O8
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C15 H131 H132
CONECT      C14    4 C15  O1  H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      O1     2 C14  C32
CONECT      O4     1 C10
CONECT      O9     2 C10  C41
CONECT      C8     4 C16  C24  O2   H8
CONECT      O8     1 C11
CONECT      C7     4 C5   C9   H71  H72
CONECT      C16    3 C8   O3   O5
CONECT      C24    3 C8   O6   O7
CONECT      O6     2 C24  HO6
CONECT      O7     1 C24
CONECT      C32    3 O1   C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O13
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O12
CONECT      O11    1 C38
CONECT      O12    2 C38  C39
CONECT      C39    4 O12 H391 H392 H393
CONECT      O13    2 C36  H13
CONECT      O3     1 C16
CONECT      O5     2 C16  HO5
CONECT      O2     2 C2   C8
CONECT      C41    4 O9   C42  C43  C44
CONECT      C42    4 C41 H421 H422 H423
CONECT      C43    4 C41 H431 H432 H433
CONECT      C44    4 C41 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H13    1 O13
CONECT      HO5    1 O5
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    941             79
HETSYN     941 COMPOUND 15
HETNAM     941 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METH
HETNAM   2 941 OXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MA
HETNAM   3 941 LONIC ACID
FORMUL      941    C29 H36 N2 O12

RESIDUE   942     43
CONECT      CAW    4 CAX HAW1 HAW2 HAW3
CONECT      CAX    4 CAW  CAV HAX1 HAX2
CONECT      CAV    4 CAX  CAU HAV1 HAV2
CONECT      CAU    4 CAV  NAQ HAU1 HAU2
CONECT      NAQ    3 CAU  CAR  CAP
CONECT      CAR    3 NAQ  NAS  CAI
CONECT      NAS    3 CAR HAS1 HAS2
CONECT      CAP    3 NAQ  OAO  NAG
CONECT      OAO    1 CAP
CONECT      NAG    3 CAP  CAH  HAG
CONECT      CAH    3 NAG  OAA  CAI
CONECT      OAA    1 CAH
CONECT      CAI    3 CAR  CAH  NAJ
CONECT      NAJ    3 CAI  CAB  CAK
CONECT      CAB    4 NAJ HAB1 HAB2 HAB3
CONECT      OAT    1 CAK
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAL    3 CAD  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAK    3 NAJ  OAT  CAN
CONECT      CAN    3 CAM  CAK  CAF
CONECT      CAF    3 CAE  CAN  HAF
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      HAG    1 NAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    942             43
HETNAM     942 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-y
HETNAM   2 942 l]-N-methyl-benzamide
FORMUL      942    C16 H20 N4 O3

RESIDUE   94M     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   CL6
CONECT      CL6    1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAH
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAB    4 CAN  HAB HABA HABB
CONECT      CAC    4 CAP  HAC HACA HACB
CONECT      CAF    3 NAI  CAN  HAF
CONECT      CAH    4 N9   CAR  HAH HAHA
CONECT      NAI    2 CAF  CAR
CONECT      OAM    2 CAA  CAS
CONECT      CAN    3 CAB  CAF  CAS
CONECT      CAP    3 CAC  CAR  CAS
CONECT      CAR    3 CAH  NAI  CAP
CONECT      CAS    3 OAM  CAN  CAP
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    94M             37
HETNAM     94M 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]
HETNAM   2 94M -9H-purin-2-amine
FORMUL      94M    C14 H15 Cl1 N6 O1

RESIDUE   950     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    950             44
HETSYN     950 CRA_10950
HETNAM     950 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 950 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      950    C18 H19 F1 N4 O2

RESIDUE   951     37
CONECT      CAA    3 OAC  CAD  CAF
CONECT      CAB    3 CAE  CAK  CAQ
CONECT      OAC    2 CAA  CAG
CONECT      CAD    3 CAA  CAL  CAR
CONECT      CAE    3 CAB  OAM  OAO
CONECT      CAF    3 CAA  CAI  HAF
CONECT      CAG    3 OAC  CAI  CAJ
CONECT      NAH    2 CAJ  NAN
CONECT      CAI    3 CAF  CAG  HAI
CONECT      CAJ    3 CAG  NAH  HAJ
CONECT      CAK    3 CAB  NAN  CAS
CONECT      CAL    3 CAD CLAP  CAT
CONECT      OAM    2 CAE HOAM
CONECT      NAN    3 NAH  CAK HNAN
CONECT      OAO    1 CAE
CONECT     CLAP    1 CAL
CONECT      CAQ    3 CAB  CAU  HAQ
CONECT      CAR    3 CAD  CAV  HAR
CONECT      CAS    3 CAK  CAW  HAS
CONECT      CAT    3 CAL  CAX  HAT
CONECT      CAU    3 CAQ  CAW  HAU
CONECT      CAV    3 CAR  CAX  HAV
CONECT      CAW    3 CAS  CAU  HAW
CONECT      CAX    3 CAT  CAV  HAX
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HOAM    1 OAM
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    951             37
HETNAM     951 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hy
HETNAM   2 951 drazino]benzoic acid
FORMUL      951    C18 H13 Cl1 N2 O3

RESIDUE   956     45
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAC  CAE  NAG
CONECT      NAG    3 CAF  CAH  CAL
CONECT      CAH    3 NAG  CAI  OAK
CONECT      CAI    3 CAH  CAJ  CAZ
CONECT      CAJ    3 CAE  CAI  NAM
CONECT      OAK    1 CAH
CONECT      CAL    4 NAG  HAL HALA HALB
CONECT      NAM    3 CAJ  CAN  CAR
CONECT      CAN    4 NAM  CAO  HAN HANA
CONECT      CAO    4 CAN  NAP  HAO HAOA
CONECT      NAP    3 CAO  CAQ  CAS
CONECT      CAQ    4 NAP  CAR  HAQ HAQA
CONECT      CAR    4 NAM  CAQ  HAR HARA
CONECT      CAS    3 NAP  OAT  CAU
CONECT      OAT    1 CAS
CONECT      CAU    3 CAS  SAV  CAY
CONECT      SAV    2 CAU  CAW
CONECT      CAW    3 SAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAU  CAX  HAY
CONECT      CAZ    2 CAI  NBA
CONECT      NBA    1 CAZ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
END   
HET    956             45
HETNAM     956 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-
HETNAM   2 956 yl]-1,2-dihydroquinoline-3-carbonitrile
FORMUL      956    C20 H18 N4 O2 S1

RESIDUE   957     63
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N3   O19
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C20  H4
CONECT      C5     4 C4   C6   O29  H5
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C30  C31
CONECT      C9     3 C8   C10  S13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 C9   C12
CONECT      C14    4 C11  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  C18
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O19    1 C2
CONECT      C20    4 C4   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  F28
CONECT      C26    3 C21  C25  H26
CONECT      F27    1 C23
CONECT      F28    1 C25
CONECT      O29    2 C5  HO29
CONECT      C30    4 C8   C31  H30 H30A
CONECT      C31    4 C8   C30  H31 H31A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    957             63
HETNAM     957 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethy
HETNAM   2 957 lpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropy
HETNAM   3 957 l]acetamide
FORMUL      957    C24 H32 F2 N2 O2 S1

RESIDUE   959     28
CONECT      O15    1 C13
CONECT      C13    3 O15  C16  C12
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C12    4 C13  N10  H12 H12A
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C5   H7   H7A
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    959             28
HETNAM     959 benzyl (2-oxopropyl)carbamate
FORMUL      959    C11 H13 N1 O3

RESIDUE   961     55
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      C7     3 C3   O71  O72
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  C20  C21
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    3 C8   C12  C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C9   C23  O22  H22
CONECT      C23    3 C22  N6   O23
CONECT      N6     3 C6   C23  HN6
CONECT      F1     1 C1
CONECT      O22    2 C22 HO22
CONECT      O23    1 C23
CONECT      O71    1 C7
CONECT      O72    2 C7  HO27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      HN6    1 N6
CONECT     HO22    1 O22
CONECT     HO27    1 O72
END   
HET    961             55
HETSYN     961 BMS961
HETNAM     961 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-T
HETNAM   2 961 ETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
FORMUL      961    C23 H26 F1 N1 O4

RESIDUE   964     58
CONECT      O31    1 C29
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   N4   O3
CONECT      N4     3 C2   C5   H4
CONECT      O3     1 C2
CONECT      C29    3 O31  O30  C24
CONECT      O30    2 C29  H30
CONECT      C24    3 C29  N25  C22
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  C22
CONECT      C22    3 C24  N28  C21
CONECT      C21    3 C22  O23  N20
CONECT      O23    1 C21
CONECT      N20    3 C21  C17  H20
CONECT      C17    4 N20  C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C13 H191 H192
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  C12  H13
CONECT      C12    3 C13  O14  N11
CONECT      O14    1 C12
CONECT      N11    3 C12  C10  H11
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  S8   H91  H92
CONECT      S7     2 C6   S8
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 S7   C5   H61  H62
CONECT      S8     2 C9   S7
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 N4
CONECT      H30    1 O30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H20    1 N20
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H11    1 N11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    964             58
HETSYN     964 SP7343-SP7964
HETNAM     964 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYL
HETNAM   2 964 CARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC A
HETNAM   3 964 CID
FORMUL      964    C19 H27 N5 O5 S2

RESIDUE   965     72
CONECT      O37    2 C35  H37
CONECT      C35    3 O37  O36  C34
CONECT      O36    1 C35
CONECT      C34    4 C35  C32 H341 H342
CONECT      C32    3 C34  C31  C33
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  O27  C33
CONECT      O27    2 C28  C26
CONECT      C26    4 O27  C25 H261 H262
CONECT      C25    4 C26  C17 H251 H252
CONECT      C17    4 C25  N09 H171 H172
CONECT      N09    3 C17  C16  C08
CONECT      C16    4 N09  C18 H161 H162
CONECT      C18    3 C16  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  C39
CONECT      C19    3 C18  C20  CL4
CONECT      CL4    1 C19
CONECT      C39    4 C20  F41  F40  F42
CONECT      F41    1 C39
CONECT      F40    1 C39
CONECT      F42    1 C39
CONECT      C08    4 N09  C07 H081 H082
CONECT      C07    4 C08  C01  C10  H07
CONECT      C01    3 C07  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C10    3 C07  C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12 H111
CONECT      C33    3 C32  C28  H33
CONECT      H37    1 O37
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H07    1 C07
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT      H33    1 C33
END   
HET    965             72
HETNAM     965 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny
HETNAM   2 965 lethyl)amino}propoxy)phenyl]acetic acid
FORMUL      965    C33 H31 Cl1 F3 N1 O3

RESIDUE   968     39
CONECT      O21    2 C20  H21
CONECT      C20    3 O21  O22  C18
CONECT      O22    1 C20
CONECT      C18    3 C20  O23  N17
CONECT      O23    1 C18
CONECT      N17    3 C18  C19  C13
CONECT      C19    3 N17  C24  C28
CONECT      C24    3 C19  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C27  C33
CONECT      C33    3 C28  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C13    3 N17  C12  C4
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C3   H10
CONECT      C3     3 C10  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   O36  C5
CONECT      O36    2 C6   H36
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C13  C3   C5
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H35    1 O35
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H36    1 O36
CONECT      H5     1 C5
END   
HET    968             39
HETSYN     968 COMPOUND 8B
HETNAM     968 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC AC
HETNAM   2 968 ID
FORMUL      968    C19 H13 N1 O6

RESIDUE   972     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C10
CONECT      C10    4 O5'  C20 H10A H10B
CONECT      C20    4 C10  C30  C40  H20
CONECT      C30    4 C20 H30A H30B H30C
CONECT      C40    4 C20 H40A H40B H40C
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     H30C    1 C30
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     H40C    1 C40
END   
HET    972             44
HETSYN     972 CRA_10972
HETNAM     972 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 972 L}-6-ISOBUTOXYBENZENOLATE
FORMUL      972    C18 H19 Cl1 N4 O2

RESIDUE   973     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  O1   O2
CONECT      O1     1 C15
CONECT      O2     2 C12  C15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      CL1    1 C19
CONECT      O3     2 C13  HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO3    1 O3
END   
HET    973             38
HETNAM     973 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLEN
HETNAM   2 973 E)FURAN-2(5H)-ONE
FORMUL      973    C21 H13 Cl1 O3

RESIDUE   974     68
CONECT      O1     2 C11  C6
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O11
CONECT      O11    2 C16 HO11
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 HN11
CONECT      N12    3 C17 H121 H122
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   N5   O2
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 O1   C1   N5
CONECT      N31    3 C2   C32  C36
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34  C37  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 N31  C35 H361 H362
CONECT      C37    3 C33  O31  O32
CONECT      O31    2 C37 HO31
CONECT      O32    1 C37
CONECT      O2     2 C4   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C30  C28
CONECT      C30    4 N21 H301 H302 H303
CONECT      N22    2 C27  C29
CONECT      C28    3 N21  C29  H28
CONECT      C29    3 N22  C28  H29
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO11    1 O11
CONECT     HN11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      HN5    1 N5
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HO31    1 O31
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    974             68
HETSYN     974 ZK-806974
HETNAM     974 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,
HETNAM   2 974 5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-
HETNAM   3 974 YL]PIPERIDINE-3-CARBOXYLIC ACID
FORMUL      974    C28 H27 F2 N6 O5 1+

RESIDUE   976     45
CONECT      N      2 C4   C7
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C6
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C12  HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    C8   C16
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C17  C21
CONECT      C11    4 C8   C12  C13  H11
CONECT      C12    3 O1   O2   C11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   H16 H16A H16B
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  H21
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    976             45
HETNAM     976 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentano
HETNAM   2 976 ic acid
FORMUL      976    C21 H20 Cl1 N1 O2

RESIDUE   977     23
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   BR6  C7
CONECT      BR6    1 C5
CONECT      C7     3 C5   O8   N9
CONECT      O8     2 C7   HO8
CONECT      N9     2 C2   C7
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO8    1 O8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    977             23
HETNAM     977 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
FORMUL      977    C10 H8 Br1 N3 O1

RESIDUE   979     55
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   O8
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   N6   N11
CONECT      N6     2 C1   C5
CONECT      O8     2 C3   C9
CONECT      C9     3 O8   C10  C44
CONECT      C10    3 C4   C9   C33
CONECT      N11    3 C5   C12 HN11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N16 H131 H132
CONECT      N16    3 C13  C2   C7
CONECT      C33    3 C10  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C44    3 C9   C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      C2     4 N16  C11  H21  H22
CONECT      C7     4 N16  C15  H2   H7
CONECT      C11    4 C2   N1  H111 H112
CONECT      C15    4 C7   N1   H3   H15
CONECT      N1     3 C11  C15  HN1
CONECT      H1     1 C1
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C15
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H15    1 C15
END   
HET    979             55
HETSYN     979 FURANOPYRIDIMIDINE 1
HETNAM     979 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMI
HETNAM   2 979 DIN-4-AMINE
FORMUL      979    C24 H25 N5 O1

RESIDUE   97B     65
CONECT      O1     1 C20
CONECT      C20    3 O1   N5   C17
CONECT      N5     3 C20  C24  C21
CONECT      C24    4 N5   C23  H24 H24A
CONECT      C23    4 C24  N6   H23 H23A
CONECT      N6     3 C23  C25  C22
CONECT      C25    4 N6   H25 H25A H25B
CONECT      C22    4 N6   C21  H22 H22A
CONECT      C21    4 N5   C22  H21 H21A
CONECT      C17    3 C20  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  N4
CONECT      N4     3 C14  C13  HN4
CONECT      C13    3 N4   N3   N2
CONECT      N3     2 C13  C10
CONECT      N2     2 C13  C12
CONECT      C12    3 N2   C9   H12
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 N3   C9   C3
CONECT      C8     4 C9   N1   H8   H8A
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C2   C11
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   CL1
CONECT      CL1    1 C6
CONECT      C11    3 C7   C26  C30
CONECT      C26    3 C11  F2   C27
CONECT      F2     1 C26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  F1
CONECT      F1     1 C30
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    97B             65
HETNAM     97B 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazi
HETNAM   2 97B n-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin
HETNAM   3 97B -2-amine
FORMUL      97B    C30 H25 Cl1 F2 N6 O1

RESIDUE   980     65
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   S4   C24
CONECT      S4     2 C3   C5
CONECT      C5     3 S4   C6   C10
CONECT      C6     3 C2   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   C17
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N11
CONECT      N11    3 C10  C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C17    3 C8   C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  N23
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C20 HN23 HN2A
CONECT      C24    4 C3   N25  H24 H24A
CONECT      N25    3 C24  C26  C30
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  C31
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 N25  C29  H30 H30A
CONECT      C31    3 N28  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C35  O36  H33
CONECT      C35    4 C33  H35 H35A H35B
CONECT      O36    2 C33 HO36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HO36    1 O36
END   
HET    980             65
HETNAM     980 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morph
HETNAM   2 980 olin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-
HETNAM   3 980 1-yl)-2-hydroxypropan-1-one
FORMUL      980    C23 H30 N8 O3 S1

RESIDUE   982     24
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   HC3
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   S10
CONECT      C6     3 C1   C5   C12
CONECT      S10    2 C5   C11
CONECT      C11    3 S10  C12  C13
CONECT      C12    3 C6   C11  O15
CONECT      C13    3 C11  O14  O21
CONECT      O14    1 C13
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  O20  O22
CONECT      O20    1 C17
CONECT      O21    2 C13  H21
CONECT      O22    2 C17  H22
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    982             24
HETNAM     982 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC AC
HETNAM   2 982 ID
FORMUL      982    C10 H7 N1 O5 S1

RESIDUE   983     84
CONECT      C49    3 C50  C48  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C48  H53
CONECT      C48    3 C49  C53  C47
CONECT      C47    4 C48  O46 H471 H472
CONECT      O46    2 C47  C44
CONECT      C44    3 O46  O45  N43
CONECT      O45    1 C44
CONECT      N43    3 C44  C34 HN43
CONECT      C34    4 N43  C35  C33  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C36  C40  H39
CONECT      C33    4 C34  S32 H331 H332
CONECT      S32    4 C33  O32  O33  N31
CONECT      O32    1 S32
CONECT      O33    1 S32
CONECT      N31    3 S32  C27 HN31
CONECT      C27    4 N31  C28  P24  H27
CONECT      C28    4 C27  C30  C29  H28
CONECT      C30    4 C28 H301 H302 H303
CONECT      C29    4 C28 H291 H292 H293
CONECT      P24    4 C27  O25  O26  C15
CONECT      O25    1 P24
CONECT      O26    2 P24 HO26
CONECT      C15    4 P24  C1  H151 H152
CONECT      C1     4 C15  C2   C3   H1
CONECT      C2     3 C1   O14  O13
CONECT      O14    1 C2
CONECT      O13    2 C2  HO13
CONECT      C3     3 C1   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN43    1 N43
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
xxCONECT     HO26    1 O26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT     HO13    1 O13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    983             84
HETNAM     983 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-
HETNAM   2 983 HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIA
HETNAM   3 983 ZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
FORMUL      983    C31 H40 N3 O8 P1 S1

RESIDUE   984     63
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   C16
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C35
CONECT      C5     3 N1   C4   C36
CONECT      C6     4 N1   C7  HC61 HC62
CONECT      C7     4 C6   C10 HC71 HC72
CONECT      C10    4 C7  H101 H102 H103
CONECT      C16    4 C2   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C31
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C16  C20 H211 H212
CONECT      C31    4 N19 H311 H312 H313
CONECT      C35    3 C4   C37  C41
CONECT      C36    3 C5   C47  N51
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39 CL45
CONECT      C39    3 C38  C40 CL46
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT     CL45    1 C38
CONECT     CL46    1 C39
CONECT      C47    3 C36  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 N49  N51  N54
CONECT      N51    2 C36  C50
CONECT      N54    3 C50  C55  H54
CONECT      C55    4 N54  C56  C57  H55
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C55  C56 H571 H572
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
END   
HET    984             63
HETNAM     984 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PI
HETNAM   2 984 PERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL
HETNAM   3 984 }AMINE
FORMUL      984    C25 H30 Cl2 N6

RESIDUE   985     47
CONECT      C1     3 N2   C6   C13
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N1
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      N1     3 C3   C2   C7
CONECT      C2     4 N1   C11  H2   H2A
CONECT      C11    4 C2   N3   H11 H11A
CONECT      N3     3 C11  C5   C8
CONECT      C5     4 N3   C14  H5   H5A
CONECT      C14    4 C5   C7   H14 H14A
CONECT      C7     4 N1   C14  H7   H7A
CONECT      C8     4 N3   H8   H8A  H8B
CONECT      C10    3 C16  C15  H10
CONECT      C16    3 C10  C12  H16
CONECT      C12    3 C16  C13  H12
CONECT      C13    3 C1   C12  C17
CONECT      C17    3 C13  C15  H17
CONECT      C15    3 C10  C17  C18
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C9   H19
CONECT      C9     3 C19  O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HO1    1 O1
END   
HET    985             47
HETNAM     985 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]p
HETNAM   2 985 henyl}prop-2-enoic acid
FORMUL      985    C19 H22 N4 O2

RESIDUE   988     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   C19
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C2   C15  H13
CONECT      C15    3 C13  C17  C35
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C3   C17  C22
CONECT      C22    3 C19  C24  C28
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C26  N50
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C22  C27  H28
CONECT      C35    4 C15  C37  H35 H35A
CONECT      C37    3 C35  C39  C43
CONECT      C39    3 C37  C40  H39
CONECT      C40    3 C39  N41  H40
CONECT      N41    2 C40  C42
CONECT      C42    3 N41  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      N50    3 C25  O52  O54
CONECT      O52    1 N50
CONECT      O54    1 N50
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    988             41
HETNAM     988 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
FORMUL      988    C21 H15 N3 O2

RESIDUE   989     70
CONECT      O22    2 C21  H22
CONECT      C21    3 O22  O23  C18
CONECT      O23    1 C21
CONECT      C18    3 C21  O20  N17
CONECT      O20    1 C18
CONECT      N17    3 C18  C19  C10
CONECT      C19    3 N17  C28  C24
CONECT      C28    3 C19  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C19  C25  C33
CONECT      C33    3 C24  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C10    3 N17  C9   C4
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C3   C36
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C10  C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C36    4 C7   C37 H361 H362
CONECT      C37    4 C36  N41  C40  H37
CONECT      N41    3 C37  C61  H41
CONECT      C61    3 N41  O66  C62
CONECT      O66    1 C61
CONECT      C62    4 C61 H621 H622 H623
CONECT      C40    3 C37  O43  N44
CONECT      O43    1 C40
CONECT      N44    3 C40  C45  H44
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  C49 H461 H462
CONECT      C49    4 C46  C52 H491 H492
CONECT      C52    4 C49  C55 H521 H522
CONECT      C55    4 C52 H551 H552 H553
CONECT      H22    1 O22
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H35    1 O35
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H44    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    989             70
HETSYN     989 COMPOUND 12, N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHE
HETSYN   2 989 NYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
HETNAM     989 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALE
HETNAM   2 989 N-1-YL]-OXALYL-AMINO}-BENZOIC ACID
FORMUL      989    C29 H31 N3 O7

RESIDUE   98J     17
CONECT      C12    3 O14  O13  C3
CONECT      O1     1 C2
CONECT      O14    1 C12
CONECT      O13    2 C12  H13
CONECT      C3     4 C12  C2  H31C H32C
CONECT      C2     3 O1   C3   C9
CONECT      C9     4 C2   C10 H91C H92C
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  H11
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H13    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 O11
END   
HET    98J             17
HETNAM     98J 5-HYDROXY-3-OXOPENTANOIC ACID
FORMUL      98J    C5 H8 O4

RESIDUE   98P     54
CONECT      N22    3 C3  HN22 HN2A
CONECT      C3     4 N22  C4   C2   H3
CONECT      C4     3 C3   O26  N23
CONECT      O26    1 C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C5   C9
CONECT      C5     3 C1   C6   H5
CONECT      C9     3 C1   C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N23    3 C4   C10  C16
CONECT      C10    4 N23  C11  C14  H10
CONECT      C11    3 C10  O27  N24
CONECT      O27    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N23  C15  H16 H16A
CONECT      C12    4 C13  N24  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N25  H17
CONECT      C18    4 N25  H18 H18A H18B
CONECT      C19    3 C20  N25  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20 CL28
CONECT      N24    3 C11  C12 HN24
CONECT      N25    3 C17  C18  C19
CONECT     CL28    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN24    1 N24
END   
HET    98P             54
HETNAM     98P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)met
HETNAM   2 98P hyl]-L-prolinamide
FORMUL      98P    C21 H26 Cl1 N4 O2 1+

RESIDUE   991     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    991             46
HETSYN     991 CRA_10991
HETNAM     991 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(C
HETNAM   2 991 YCLOPENTYLOXY)BENZENOLATE
FORMUL      991    C20 H20 Cl1 N3 O2

RESIDUE   993     55
CONECT      C35    4 N34 H351 H352 H353
CONECT      N34    3 C35  C33 HN34
CONECT      C33    3 N34  N32  N29
CONECT      N32    2 C33  C31
CONECT      C31    3 N32  C30  H31
CONECT      C30    3 C31  N29  H30
CONECT      N29    3 C33  C30  C28
CONECT      C28    4 N29  C25 H281 H282
CONECT      C25    3 C28  C26  C24
CONECT      C26    3 C25  CL3  C22
CONECT      CL3    1 C26
CONECT      C24    3 C25  S23  H24
CONECT      S23    2 C24  C22
CONECT      C22    3 C26  S23  C20
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C12 HN19
CONECT      C12    3 N19  C13  C11
CONECT      C13    3 C12  O17  C14
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  O10  N7
CONECT      O10    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     3 N7   C6   N2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   CL1  C3
CONECT      CL1    1 C4
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C1   C3
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HN34    1 N34
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 C24
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    993             55
HETNAM     993 3-CHLORO-4-(2-METHYLAMINO-IMIDAZOL-1-YLMETHYL)-THIOPHEN
HETNAM   2 993 E-2-CARBOXYLIC ACID [4-CHLORO-2-(5-CHLORO-PYRIDIN-2-YLC
HETNAM   3 993 ARBAMOYL)-6-METHOXY-PHENYL]-AMIDE
FORMUL      993    C23 H19 Cl3 N6 O3 S1

RESIDUE   994     54
CONECT      C1     3 C2   C6   O22
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O17
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  C32
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  H14
CONECT      N15    2 C10  C14
CONECT      O17    2 C6   C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      O22    2 C1   C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C32    3 C12  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    2 C35  C37
CONECT      C37    3 C32  N36  N41
CONECT      N41    3 C37  C42 HN41
CONECT      C42    3 N41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN41    1 N41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    994             54
HETNAM     994 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,
HETNAM   2 994 3,5-triazin-2-amine
FORMUL      994    C23 H22 N6 O3

RESIDUE   995     66
CONECT      CX     3 CY   CZ   OX
CONECT      CY     4 CX   C6   N2   HY
CONECT      CZ     3 CX   S1   N1
CONECT      OX     1 CX
CONECT      S1     2 CZ   C2
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     2 CZ   C3
CONECT      C6     4 CY   C7   H61  H62
CONECT      C7     4 C6   C19  H71  H72
CONECT      N2     3 CY   C8   HN2
CONECT      C8     3 N2   C9   O3
CONECT      C9     4 C8   C10  N3   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C9   C13  HN3
CONECT      C13    3 N3   C14  O2
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      O2     1 C13
CONECT      O3     1 C8
CONECT      C19    4 C7   N4  H191 H192
CONECT      N4     3 C19  C20  HN4
CONECT      C20    4 N4   N5   N6   H20
CONECT      N5     3 C20 HN51 HN52
CONECT      N6     3 C20 HN61 HN62
CONECT      HY     1 CY
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    995             66
HETNAM     995 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-C
HETNAM   2 995 ARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
FORMUL      995    C20 H36 N6 O3 S1

RESIDUE   996     72
CONECT      O21    1 C6
CONECT      C6     3 O21  C5   N7
CONECT      C5     4 C6   H1   H2   H3
CONECT      N7     3 C6   C8   H4
CONECT      C8     4 N7   C13  C9   H5
CONECT      C13    4 C8   C22  H6   H7
CONECT      C22    3 C13  C23  C27
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  C26  H10
CONECT      C26    3 C25  C27  H11
CONECT      C27    3 C22  C26  H12
CONECT      C9     4 C8   O1   C10  H13
CONECT      O1     2 C9   H14
CONECT      C10    4 C9   N11  H15  H16
CONECT      N11    3 C10  C12  H17
CONECT      C12    4 N11  C17  C15  H19
CONECT      C17    3 C12  C16  C18
CONECT      C16    3 C17  C14  N20
CONECT      C14    4 C16  C2   H20  H21
CONECT      C2     4 C14  C3   C4   C15
CONECT      C3     4 C2   H22  H23  H24
CONECT      C4     4 C2   H25  H26  H27
CONECT      C15    4 C12  C2   H28  H29
CONECT      N20    2 C16  N19
CONECT      N19    3 N20  C18  C28
CONECT      C18    3 C17  N19  H30
CONECT      C28    4 N19  C29  H31  H32
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H33  H34  H35
CONECT      C31    4 C29  H36  H37  H38
CONECT      C32    4 C29  H39  H40  H41
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N7
CONECT      H5     1 C8
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C25
CONECT      H11    1 C26
CONECT      H12    1 C27
CONECT      H13    1 C9
CONECT      H14    1 O1
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 N11
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C3
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C4
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C18
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C32
CONECT      H41    1 C32
END   
HET    996             72
HETNAM     996 N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl
HETNAM   2 996 -4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-
HETNAM   3 996 phenylbutan-2-yl]acetamide
FORMUL      996    C26 H40 N4 O2

RESIDUE   997     81
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  HN5
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  OQ2  HQ1
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24 HN22
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H30
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      OQ2    2 C19  C
CONECT      C      3 OQ2  C5   C22
CONECT      C5     3 C    C14  HD1
CONECT      C14    3 C5   C15  HE1
CONECT      C15    3 C14  C21  HZ
CONECT      C21    3 C15  C22  HE2
CONECT      C22    3 C    C21  HD2
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      HN5    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HTA    1 C20
CONECT     HN22    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H30    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
CONECT      HD1    1 C5
CONECT      HE1    1 C14
CONECT      HZ     1 C15
CONECT      HE2    1 C21
CONECT      HD2    1 C22
END   
HET    997             81
HETSYN     997 N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRA
HETSYN   2 997 HYDRONAPHTHALEN-1-YL)PROLINAMIDE
HETNAM     997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETNAM   2 997 L]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETR
HETNAM   3 997 AHYDRO-NAPHTHALEN-1-YL)-AMIDE
FORMUL      997    C31 H42 N4 O4

RESIDUE   998     70
CONECT      C1     3 C2   C3   C4
CONECT      C2     4 C1   N5   C6   H43
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H35
CONECT      N5     3 C2   C10  H44
CONECT      C6     4 C2   C11  HS1  HS2
CONECT      C7     4 C3   C11  HW1  HW2
CONECT      C8     3 C3   C12  H36
CONECT      C9     3 C4   C12  H34
CONECT      C10    3 N5   C13  O14
CONECT      C11    4 C6   C7   HV1  HV2
CONECT      C12    3 C8   C9   H33
CONECT      C13    4 C10  N15  C16  HPA
CONECT      O14    1 C10
CONECT      N15    3 C13  C17  C18
CONECT      C16    4 C13  C19  HP1  HP2
CONECT      C17    3 N15  C20  O21
CONECT      C18    4 N15  C19  HR1  HR2
CONECT      C19    4 C16  C18  HQ1  HQ2
CONECT      C20    4 C17  N22  C23  HTA
CONECT      O21    1 C17
CONECT      N22    3 C20  C24  H53
CONECT      C23    4 C20  C25  C26  C27
CONECT      C24    3 N22  C28  O29
CONECT      C25    4 C23 HT11 HT12 HT13
CONECT      C26    4 C23 HT21 HT22 HT23
CONECT      C27    4 C23 HT31 HT32 HT33
CONECT      C28    4 C24  N30  C31  HAA
CONECT      O29    1 C24
CONECT      N30    3 C28  CNM  H67
CONECT      C31    4 C28  HB1  HB2  HB3
CONECT      CNM    4 N30  HM1  HM2  HM3
CONECT      H43    1 C2
CONECT      H35    1 C4
CONECT      H44    1 N5
CONECT      HS1    1 C6
CONECT      HS2    1 C6
CONECT      HW1    1 C7
CONECT      HW2    1 C7
CONECT      H36    1 C8
CONECT      H34    1 C9
CONECT      HV1    1 C11
CONECT      HV2    1 C11
CONECT      H33    1 C12
CONECT      HPA    1 C13
CONECT      HP1    1 C16
CONECT      HP2    1 C16
CONECT      HR1    1 C18
CONECT      HR2    1 C18
CONECT      HQ1    1 C19
CONECT      HQ2    1 C19
CONECT      HTA    1 C20
CONECT      H53    1 N22
CONECT     HT11    1 C25
CONECT     HT12    1 C25
CONECT     HT13    1 C25
CONECT     HT21    1 C26
CONECT     HT22    1 C26
CONECT     HT23    1 C26
CONECT     HT31    1 C27
CONECT     HT32    1 C27
CONECT     HT33    1 C27
CONECT      HAA    1 C28
CONECT      H67    1 N30
CONECT      HB1    1 C31
CONECT      HB2    1 C31
CONECT      HB3    1 C31
CONECT      HM1    1 CNM
CONECT      HM2    1 CNM
CONECT      HM3    1 CNM
END   
HET    998             70
HETSYN     998 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRY
HETSYN   2 998 L]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAP
HETSYN   3 998 HTHALEN-1-YL)-AMIDE
HETNAM     998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHT
HETNAM   2 998 HALEN-1-YL)PROLINAMIDE
FORMUL      998    C25 H38 N4 O3

RESIDUE   99A     71
CONECT      C15    4 C8  H151 H152 H153
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  O2   N2
CONECT      O2     1 C14
CONECT      N2     3 C14 H21N H22N
CONECT      C11    3 C10  C13  C12
CONECT      C13    4 C11 H131 H132 H133
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C6   C5   H1
CONECT      C5     4 N1   C30  C4   H5
CONECT      C30    4 C5   C29 H301 H302
CONECT      C4     4 C5   C1  H41C H42C
CONECT      C1     4 C4   C2   N3   HA
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C29 H31C H32C
CONECT      C29    4 C30  C3   N3   H29
CONECT      N3     3 C1   C29  C16
CONECT      C16    3 N3   C17  N5
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      N5     2 C16  C28
CONECT      C28    3 N5   C19  H28
CONECT      C19    3 C18  C28  C20
CONECT      C20    3 C19  O3   N4
CONECT      O3     1 C20
CONECT      N4     3 C20  C21  H4
CONECT      C21    4 N4   C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 C9
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H12    1 C12
CONECT      H1     1 N1
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H29    1 C29
CONECT      HA     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H28    1 C28
CONECT      H4     1 N4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H5     1 C5
END   
HET    99A             71
HETNAM     99A N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabi
HETNAM   2 99A cyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxa
HETNAM   3 99A mide
FORMUL      99A    C30 H33 N5 O3

RESIDUE   99B     74
CONECT      C1     4 N1   C2   C4   H1
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C8
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 C19
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C11  C12  C16
CONECT      O3     1 C26
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     2 C16  C17
CONECT      C5     3 N1   C6   C25
CONECT      N5     3 C26  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C28
CONECT      C8     3 O1   N2   C7
CONECT      C9     4 N2   C10  C13  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 N3   C10  C15  H11
CONECT      C12    4 N3   C13  C14  H12
CONECT      C13    4 C9   C12  H13 H13A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    3 N3   N4   C23
CONECT      C17    3 N4   C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 O2   C18  C20
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C20  C21  H22 H22A
CONECT      C23    3 C16  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      C25    3 C5   C26  C27
CONECT      C26    3 O3   N5   C25
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C7   C27  C29
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    99B             74
HETNAM     99B 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylc
HETNAM   2 99B arbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-me
HETNAM   3 99B thylbenzene-1,4-dicarboxamide
FORMUL      99B    C29 H37 N5 O3

RESIDUE   99P     50
CONECT      N4     3 C3   H4   H5
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H7
CONECT      C12    3 C1   C11  H11
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C9   C11  H9
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H12
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H16  H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 N6   C20  H20  H21
CONECT      N16    3 C14  C17  H13
CONECT      C17    4 N16  C18  H14  H15
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C18  C25  H25
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H3     1 C3
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H7     1 C8
CONECT      H11    1 C12
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H12    1 C13
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H13    1 N16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
END   
HET    99P             50
HETNAM     99P D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide
FORMUL      99P    C20 H24 N4 O2

RESIDUE   99T     46
CONECT      O32    1 C3
CONECT      C3     3 O32  O31  CA3
CONECT      O31    2 C3   H1
CONECT      CA3    4 C3   N3   H2   H3
CONECT      N3     3 CA3  C2   H4
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   H5
CONECT      CB2    4 CA2  SG2  H6   H7
CONECT      SG2    2 CB2  C08
CONECT      N2     3 CA2  CD1  H8
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1  H9   H10
CONECT      CB1    4 CG1  CA1  H11  H12
CONECT      CA1    4 CB1  N1   C1   H13
CONECT      N1     3 CA1  H14  H15
CONECT      C1     3 CA1  O01  O02
CONECT      O01    2 C1   H17
CONECT      O02    1 C1
CONECT      C08    4 SG2  C09  H18  H19
CONECT      C09    4 C08  C10  H20  H21
CONECT      C10    3 C09  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H22
CONECT      H1     1 O31
CONECT      H2     1 CA3
CONECT      H3     1 CA3
CONECT      H4     1 N3
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CB2
CONECT      H8     1 N2
CONECT      H9     1 CG1
CONECT      H10    1 CG1
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      H13    1 CA1
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H17    1 O01
CONECT      H18    1 C08
CONECT      H19    1 C08
CONECT      H20    1 C09
CONECT      H21    1 C09
CONECT      H22    1 O12
END   
HET    99T             46
HETSYN     99T S-(propanoic acid)glutathione
HETNAM     99T L-gamma-glutamyl-S-(2-carboxyethyl)-L-cysteinylglycine
FORMUL      99T    C13 H21 N3 O8 S1

RESIDUE   99Z     42
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C08 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S26 HN04 HN0B
CONECT      C05    3 C06  C09  S25
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S25
CONECT      C08    3 N02  C16  C20
CONECT      C09    3 C05  C10  O22
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C08  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S26
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C08  C19  H20
CONECT      C21    4 C11  H21 H21A H21B
CONECT      O22    1 C09
CONECT      O23    1 S26
CONECT      O24    1 S26
CONECT      S25    2 C05  C07
CONECT      S26    4 N04  C18  O23  O24
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    99Z             42
HETNAM     99Z 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}
HETNAM   2 99Z benzenesulfonamide
FORMUL      99Z    C17 H16 N4 O3 S2

RESIDUE   9AC     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  C15
CONECT      N10    2 C11  C14
CONECT      C11    3 C5   N10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   N10  C13
CONECT      C15    3 C9   O16  H9
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C15
END   
HET    9AC             25
HETSYN     9AC 9-ACRIDINOYL
HETNAM     9AC 9-ACRIDINECARBONYL
FORMUL      9AC    C14 H9 N1 O1

RESIDUE   9AD     43
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N10    2 C12  C14
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      N9     3 C9   H9A  H9B
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 ND2  CD2 HD31 HD32
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9A    1 N9
CONECT      H9B    1 N9
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    9AD             43
HETNAM     9AD 9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMID
HETNAM   2 9AD E
FORMUL      9AD    C18 H20 N4 O1

RESIDUE   9AL     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   CB   H1
CONECT      C2     4 CA   O1   C    H19
CONECT      O1     2 C2   H20
CONECT      CB     4 CA   H3   H4   H5
CONECT      C      3 C2   O    N2
CONECT      O      1 C
CONECT      N2     3 C    C5   H6
CONECT      C5     4 N2   C6   C8   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   H10  H11  H12
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C8   C12  H17
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 N2
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H2     1 N
CONECT      H19    1 C2
CONECT      H20    1 O1
END   
HET    9AL             37
HETNAM     9AL (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butana
HETNAM   2 9AL mide
FORMUL      9AL    C13 H20 N2 O2

RESIDUE   9AM     38
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      N9     3 C9  HN91 HN92
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    9AM             38
HETNAM     9AM 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      9AM    C11 H18 N2 O7

RESIDUE   9AP     26
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C5   C6   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C1   C3   H5
CONECT      C6     3 C3   C4   C11
CONECT      C7     3 C4   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     3 C7  HN11 HN12
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C9   C14
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    9AP             26
HETNAM     9AP 9-AMINOPHENANTHRENE
FORMUL      9AP    C14 H11 N1

RESIDUE   9AR     37
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C6   C9   N1
CONECT      C11    3 C7   C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O6
CONECT      C14    3 C8   C13  O1
CONECT      C15    4 O2   O3  H151 H152
CONECT      C16    3 C1   O4   O5
CONECT      C17    4 O1  H171 H172 H173
CONECT      O1     2 C14  C17
CONECT      O2     2 C3   C15
CONECT      O3     2 C4   C15
CONECT      O4     1 C16
CONECT      O5     2 C16  H51
CONECT      O6     2 C13  H61
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      N1     3 C10  O7   O8
CONECT      H21    1 C2
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H51    1 O5
CONECT      H61    1 O6
END   
HET    9AR             37
HETSYN     9AR 9-HYDROXY-8-METHOXY-6-NITRO-PHENANTHROL[3,4-D][1,3]DIOX
HETSYN   2 9AR OLE-5-CARBOXYLIC ACID
HETNAM     9AR 9-HYDROXY ARISTOLOCHIC ACID
FORMUL      9AR    C17 H11 N1 O8

RESIDUE   9AT     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      NXT    3 C   HXT1 HXT2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
END   
HET    9AT             18
HETSYN     9AT AMIDATED THREONINE
HETNAM     9AT (2S,3R)-2-amino-3-hydroxy-butanamide
FORMUL      9AT    C4 H10 N2 O2

RESIDUE   9AZ     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N28
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   H4
CONECT      C11    3 C8   N12  C14
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 C9   N12  H5   H7
CONECT      C14    3 C11  C15  H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N12  C16  O18
CONECT      O18    1 C17
CONECT      C19    4 C16  O27  H8   H9
CONECT      C20    4 C15  C21  O24  C25
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H10
CONECT      O23    1 C21
CONECT      O24    2 C20  H11
CONECT      C25    4 C20  C26  H12  H13
CONECT      C26    4 C25  H14  H15  H16
CONECT      O27    2 C19  H17
CONECT      N28    3 C6   H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 O22
CONECT      H11    1 O24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 O27
CONECT      H18    1 N28
CONECT      H19    1 N28
CONECT      H7     1 C13
END   
HET    9AZ             47
HETSYN     9AZ 9 Amino camptothecin, open form
HETNAM     9AZ (2S)-2-[1-amino-8-(hydroxymethyl)-9-oxo-9,11-dihydroind
HETNAM   2 9AZ olizino[1,2-b]quinolin-7-yl]-2-hydroxybutanoic acid
FORMUL      9AZ    C20 H19 N3 O5

RESIDUE   9B6     50
CONECT      C01    4 O05 H011 H012 H013
CONECT      O05    2 C01  C06
CONECT      C06    3 O05  N07  C37
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  C34
CONECT      C09    3 C08  N10  C30
CONECT      N10    3 C09  C11  C26
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C11  C18  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    3 N10  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C30  H28
CONECT      C30    3 C09  N28  C31
CONECT      C31    3 C30  N33  H31
CONECT      N33    2 C31  C34
CONECT      C34    3 C08  N33  C35
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C06  C35  C38
CONECT      C38    3 C37  C39  C46
CONECT      C39    3 C38  C40  N44
CONECT      C40    4 C39 H401 H402 H403
CONECT      N44    2 C39  O45
CONECT      O45    2 N44  C46
CONECT      C46    3 C38  O45  C47
CONECT      C47    4 C46 H471 H472 H473
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    9B6             50
HETNAM     9B6 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoro
HETNAM   2 9B6 methoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h
HETNAM   3 9B6 )-one
FORMUL      9B6    C22 H16 F3 N5 O4

RESIDUE   9BB     33
CONECT      N      3 CA   HN   H2
CONECT      O8     1 C48
CONECT      O9     2 C55  HO9
CONECT      CA     3 N    CB   N13
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HSG
CONECT      O10    1 C55
CONECT      O11    2 C48  C49
CONECT      N13    3 CA   C48 HN13
CONECT      C48    3 O8   O11  N13
CONECT      C49    4 O11  C50  C54  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  C55  H52
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C49  C53  H54 H54A
CONECT      C55    3 O9   O10  C52
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HO9    1 O9
CONECT      HB     1 CB
CONECT      HSG    1 SG
CONECT     HN13    1 N13
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
END   
HET    9BB             33
HETNAM     9BB trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)
HETNAM   2 9BB cyclohexanecarboxylic acid
FORMUL      9BB    C10 H16 N2 O4 S1

RESIDUE   9BD     46
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C6     3 C5   C7   N2
CONECT      C9     3 C4   C8   O3
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C11  C14  C16
CONECT      C18    3 C17  N5   H18
CONECT      O1     2 C1   C2
CONECT      C3     4 C2   O2   H3   H3A
CONECT      O2     2 C3   C4
CONECT      C4     3 C9   O2   C5
CONECT      C5     3 C6   C4   H5
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C9   C7   H8
CONECT      O3     2 C9   C10
CONECT      C10    4 O3   H10 H10A H10B
CONECT      C11    3 C12  C15  C7
CONECT      C13    3 C12  N1   N4
CONECT      N1     2 C13  C14
CONECT      C14    3 C15  N1   N3
CONECT      C16    3 C15  N2   H16
CONECT      N2     2 C6   C16
CONECT      N3     3 C14  HN3 HN3A
CONECT      N4     3 C13  C17  C19
CONECT      C17    3 C18  N4   H17
CONECT      N5     2 C18  C19
CONECT      C19    3 N4   N5   H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H16    1 C16
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    9BD             46
HETNAM     9BD 2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo
HETNAM   2 9BD [c][2,7]naphthyridin-4-amine
FORMUL      9BD    C19 H19 N5 O3

RESIDUE   9BM     59
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N01  C05
CONECT      N01    2 C02  O01
CONECT      O01    2 N01  C03
CONECT      C03    3 O01  C04  C05
CONECT      C04    4 C03 H041 H042 H043
CONECT      C05    3 C02  C03  C06
CONECT      C06    3 C05  C07  C24
CONECT      C07    3 C06  O05  N07
CONECT      C09    3 C10  C23  N07
CONECT      C10    3 C09  N02  C21
CONECT      N02    3 C10  C11  H02
CONECT      C11    3 N02  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C19  C18  C20
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    4 C17 H201 H202 H203
CONECT      C21    3 C10  C22  C1
CONECT      C22    3 C21  N1   H22
CONECT      N1     2 C22  C23
CONECT      C23    3 C09  N1   C24
CONECT      C24    3 C06  C23  H24
CONECT      C1     3 C21  O1   O02
CONECT      C00    4 O05 H001 H002 H003
CONECT      O1     1 C1
CONECT      O02    2 C1   HA
CONECT      O05    2 C07  C00
CONECT      N07    2 C07  C09
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H24    1 C24
CONECT      H02    1 N02
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      HA     1 O02
CONECT     H001    1 C00
CONECT     H002    1 C00
CONECT     H003    1 C00
END   
HET    9BM             59
HETNAM     9BM 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol
HETNAM   2 9BM -4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
FORMUL      9BM    C25 H26 N4 O4

RESIDUE   9CA     22
CONECT      C9A    3 C1   C4A  N9
CONECT      C1     3 C9A  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C9A  C4   C4B
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   N9
CONECT      N9     3 C9A  C8A  HN9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
END   
HET    9CA             22
HETNAM     9CA 9H-CARBAZOLE
FORMUL      9CA    C12 H9 N1

RESIDUE   9CL     15
CONECT      C      4 C1   CL1  H    HA
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    9CL             15
HETNAM     9CL (chloromethyl)benzene
FORMUL      9CL    C7 H7 Cl1

RESIDUE   9CR     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C11  C13  H11
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1   H13  H14  H15
CONECT      C17    4 C1   H16  H17  H18
CONECT      C18    4 C5   H19  H20  H21
CONECT      C19    4 C9   H22  H23  H24
CONECT      C20    4 C13  H25  H26  H27
CONECT      O1     1 C15
CONECT      O2     2 C15  H28
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 O2
END   
HET    9CR             50
HETNAM     9CR (9cis)-retinoic acid
FORMUL      9CR    C20 H28 O2

RESIDUE   9CS     70
CONECT      C1     4 C2   O5   O9   H1
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O8   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C12  N3   H7
CONECT      C8     4 C7   C9   O11  H8
CONECT      C9     4 C8   C10  O10  H9
CONECT      C10    4 C9   C11  O9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C14  O11  O12  H13
CONECT      C14    4 C13  C15  O13  H14
CONECT      C15    4 C14  C16  N4   H15
CONECT      C16    4 C15  C17  O14  H16
CONECT      C17    4 C16  C18  O12  H17
CONECT      C18    4 C17  O15 H181 H182
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C11 HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      N4     3 C15 HN41 HN42
CONECT      O5     2 C1   C5
CONECT      O7     2 C3   HO7
CONECT      O8     2 C4   HO8
CONECT      O9     2 C1   C10
CONECT      O10    2 C9  HO10
CONECT      O11    2 C8   C13
CONECT      O12    2 C13  C17
CONECT      O13    2 C14 HO13
CONECT      O14    2 C16 HO14
CONECT      O15    2 C18 HO15
CONECT      N6     3 C2  HN61 HN62
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HO10    1 O10
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    9CS             70
HETNAM     9CS (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-
HETNAM   2 9CS D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2
HETNAM   3 9CS ,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      9CS    C18 H37 N5 O10

RESIDUE   9D9     22
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  C14
CONECT      O3P    2 P   HO3P
CONECT      O1P    1 P
CONECT      C14    4 P    F1   F2   C13
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  H10 H10A H10B
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    9D9             22
HETNAM     9D9 (1,1-difluoropentyl)phosphonic acid
FORMUL      9D9    C5 H11 F2 O3 P1

RESIDUE   9DA     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    9DA             16
HETNAM     9DA 9-DEAZAADENINE
FORMUL      9DA    C6 H6 N4

RESIDUE   9DG     17
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    9DG             17
HETNAM     9DG 9-DEAZAGUANINE
FORMUL      9DG    C6 H6 N4 O1

RESIDUE   9DI     32
CONECT      C9     3 C4   C8   C1'
CONECT      C4     3 C9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 C9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    9DI             32
HETNAM     9DI 9-DEAZAINOSINE
FORMUL      9DI    C11 H13 N3 O5

RESIDUE   9DN     44
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
END   
HET    9DN             44
HETNAM     9DN DANSYL-L-ASPARAGINE
FORMUL      9DN    C16 H19 N3 O5 S1

RESIDUE   9DP     59
CONECT      C1     3 CL1  C2   C3
CONECT      N1     3 C6   C7   HN1
CONECT      O1     1 C7
CONECT      CL1    1 C1
CONECT      C2     3 C1   CL2  C6
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C24  HO2
CONECT      CL2    1 C2
CONECT      C3     3 C1   C4   H3
CONECT      N3     2 N4   C10
CONECT      O3     1 C24
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 N3   C8   C16
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C21  C22  HN5
CONECT      C6     3 N1   C2   C5
CONECT      C7     3 N1   O1   N2
CONECT      C8     3 N2   N4   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N3   C9   C11
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C15    3 C16  C18  H15
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C17  C19  C23
CONECT      C21    4 N5   C19  H21 H21A
CONECT      C22    4 N5   C23  C24  H22
CONECT      C23    4 C20  C22  H23 H23A
CONECT      C24    3 O2   O3   C22
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    9DP             59
HETNAM     9DP (3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]
HETNAM   2 9DP amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-
HETNAM   3 9DP 3-carboxylic acid
FORMUL      9DP    C24 H25 Cl2 N5 O3

RESIDUE   9DR     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAN
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    2 CAF  CAO
CONECT      CAF    2 C5   CAE
CONECT      CAG    3 CAI  NAP  HAG
CONECT      CAH    3 CAJ  NAP  HAH
CONECT      CAI    3 CAG  CAX  HAI
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAK    3 CAU  CAW  HAK
CONECT      CAL    3 CAU  CAY  HAL
CONECT      CAM    3 CAW  CAY  HAM
CONECT      CAN    4 C4   CAA  HAN HANA
CONECT      CAO    4 CAE  CAU  HAO HAOA
CONECT      NAP    2 CAG  CAH
CONECT      OAS    2 CAB  CAW
CONECT      CAU    3 CAK  CAL  CAO
CONECT      CAW    3 CAK  CAM  OAS
CONECT      CAX    3 CAI  CAJ  CAY
CONECT      CAY    3 CAL  CAM  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    9DR             48
HETNAM     9DR 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-y
HETNAM   2 9DR n-1-yl}pyrimidine-2,4-diamine
FORMUL      9DR    C21 H21 N5 O1

RESIDUE   9DS     40
CONECT      N      3 CA   C6   S8
CONECT      CA     4 N    C    HA   HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C6     4 N   H61C H62C H63C
CONECT      S8     4 N    O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C23  C22
CONECT      C23    4 N21 H231 H232 H233
CONECT      C22    4 N21 H221 H222 H223
CONECT      HA     1 CA
CONECT      HA2    1 CA
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HXT    1 OXT
END   
HET    9DS             40
HETNAM     9DS DANSYL-L-SARCOSINE
FORMUL      9DS    C15 H18 N2 O4 S1

RESIDUE   9DX     36
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  OAE  CAS
CONECT      OAE    1 CAN
CONECT      CAS    4 CAN  CB   OAL  CAJ
CONECT      CB     4 CAS  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      OAL    2 CAS  CAR
CONECT      CAR    4 OAL  CAP  CAQ  HAR
CONECT      CAP    4 CAR  OAF  CAH  HAP
CONECT      OAF    2 CAP HOAF
CONECT      CAH    4 CAP  CAG  HAH HAHA
CONECT      CAG    4 CAH  OAK  HAG HAGA
CONECT      OAK    2 CAG  CAQ
CONECT      CAQ    4 CAR  OAK  CAJ  HAQ
CONECT      CAJ    4 CAS  CAQ  HAJ HAJA
CONECT     HOAC    1 OAC
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAQ    1 CAQ
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    9DX             36
HETNAM     9DX (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]
HETNAM   2 9DX -7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-ca
HETNAM   3 9DX rboxylic acid
FORMUL      9DX    C11 H17 N1 O7

RESIDUE   9EP     44
CONECT      CAA    3 OAB  CAQ  OAS
CONECT      OAB    2 CAA  CAC
CONECT      CAC    4 OAB  CAD  HAC HACA
CONECT      CAD    3 CAC  CAF  CAR
CONECT      SAE    2 CAK  CAR
CONECT      CAF    3 CAD  CAG  NAJ
CONECT      CAG    3 CAF  OAH  OAI
CONECT      OAH    1 CAG
CONECT      OAI    2 CAG HOAI
CONECT      NAJ    3 CAF  CAK HNAJ
CONECT      CAK    4 SAE  NAJ  CAL  HAK
CONECT      CAL    4 CAK  NAM  CAO  HAL
CONECT      NAM    3 CAL  CAN HNAM
CONECT      CAN    3 NAM  CAT  OAU
CONECT      CAO    3 CAL  OAP  HAO
CONECT      OAP    1 CAO
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      CAR    4 CAD  SAE  HAR HARA
CONECT      OAS    1 CAA
CONECT      CAT    4 CAN  CAV  HAT HATA
CONECT      OAU    1 CAN
CONECT      CAV    3 CAT  CAW  SAX
CONECT      CAW    3 CAV  CAZ  HAW
CONECT      SAX    2 CAV  CAY
CONECT      CAY    3 SAX  CAZ  HAY
CONECT      CAZ    3 CAW  CAY  HAZ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HOAI    1 OAI
END   
HET    9EP             44
HETSYN     9EP Cephalotin, bound form
HETNAM     9EP (2R)-5-[(acetyloxy)methyl]-2-{(1R)-2-oxo-1-[(thiophen-2
HETNAM   2 9EP -ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-ca
HETNAM   3 9EP rboxylic acid
FORMUL      9EP    C16 H18 N2 O6 S2

RESIDUE   9F4     42
CONECT      F26    1 C23
CONECT      C23    3 F26  C22  C24
CONECT      C22    3 C23  N21  H22
CONECT      N21    2 C22  C20
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C20
CONECT      C20    3 N21  N25  C12
CONECT      C12    3 C20  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 C9   C15  C7   H8
CONECT      C15    4 C8   C16  C7   H15
CONECT      C16    3 C15  N18  O17
CONECT      N18    3 C16  O19  H18
CONECT      O19    2 N18  H19
CONECT      O17    1 C16
CONECT      C7     4 C8   C15  C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H18    1 N18
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H19    1 O19
END   
HET    9F4             42
HETNAM     9F4 (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-ox
HETNAM   2 9F4 idanyl-3-phenyl-cyclopropane-1-carboxamide
FORMUL      9F4    C20 H16 F1 N3 O2

RESIDUE   9GP     31
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   N1   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   C9
CONECT      O7     1 C7
CONECT      C9     4 C7   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
END   
HET    9GP             31
HETNAM     9GP N-(hydroxyacetyl)-beta-D-glucopyranosylamine
FORMUL      9GP    C8 H15 N1 O7

RESIDUE   9HI     81
CONECT      N1     3 C5   C7   C12
CONECT      N3     3 C3   HN3 HN3A
CONECT      C5     3 N1   C1   C27
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C23  C32  H26
CONECT      C28    3 C22  C19  F2
CONECT      O5     1 C3
CONECT      C3     3 N3   O5   C29
CONECT      C29    3 C20  C3   C23
CONECT      C23    3 C26  C29  H23
CONECT      C32    3 C17  C26  N2
CONECT      N2     3 C32  S1   HN2
CONECT      S1     4 N2   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 S1   C1   C12
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C16    3 C31  C19  H16
CONECT      C19    3 C28  C16  H19
CONECT      F2     1 C28
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      C18    3 C15  C27  H18
CONECT      F1     1 C30
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     1 C36
CONECT      O7     2 C36  HO7
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO7    1 O7
END   
HET    9HI             81
HETNAM     9HI (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-f
HETNAM   2 9HI luorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihy
HETNAM   3 9HI droxyheptanoic acid
FORMUL      9HI    C33 H35 F2 N3 O7 S1

RESIDUE   9HO     53
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3  H12C H22C
CONECT      C3     4 C2   C4  H13C H23C
CONECT      C4     4 C3   C5  H14C H24C
CONECT      C5     4 C4   C6  H15C H25C
CONECT      C6     4 C5   C7  H16C H26C
CONECT      C7     4 C6   C8  H17C H27C
CONECT      C8     4 C7   C9  H18C H28C
CONECT      C9     4 C8   C10  O3   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H114 H214
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C16  C18 H117 H217
CONECT      C18    4 C17 H118 H218 H318
CONECT      O3     2 C9   H3
CONECT      H1     1 O1
CONECT     H12C    1 C2
CONECT     H22C    1 C2
CONECT     H13C    1 C3
CONECT     H23C    1 C3
CONECT     H14C    1 C4
CONECT     H24C    1 C4
CONECT     H15C    1 C5
CONECT     H25C    1 C5
CONECT     H16C    1 C6
CONECT     H26C    1 C6
CONECT     H17C    1 C7
CONECT     H27C    1 C7
CONECT     H18C    1 C8
CONECT     H28C    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 O3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
END   
HET    9HO             53
HETNAM     9HO (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
FORMUL      9HO    C18 H32 O3

RESIDUE   9HP     33
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   HC4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   HC6
CONECT      C10    3 C1   C11  C16
CONECT      C11    3 C10  C12  N19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      C16    3 C10  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C11  C18
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  O32
CONECT      O32    2 C27  H32
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 O32
END   
HET    9HP             33
HETNAM     9HP 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE
FORMUL      9HP    C18 H12 N2 O1

RESIDUE   9HX     15
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    9HX             15
HETNAM     9HX 9-DEAZAHYPOXANTHINE
FORMUL      9HX    C6 H5 N3 O1

RESIDUE   9IN     94
CONECT      C4     3 O1   C1   H4
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O1   H3
CONECT      O1     2 C4   C3
CONECT      C1     3 C4   C2   C5
CONECT      C5     3 C1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C8   C7   H6
CONECT      C8     4 C6   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C11  HN3
CONECT      C11    4 N3   C12  C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    3 C11  O4   N4
CONECT      O4     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C21  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C16  O5   N5
CONECT      O5     1 C21
CONECT      N5     3 C21  C22  HN5
CONECT      C22    4 N5   C23  C28  H22
CONECT      C23    3 C22  C24  H23
CONECT      C28    4 C22  C29 H281 H282
CONECT      C29    4 C28  C30  C32  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N6  H311 H312
CONECT      N6     3 C31  C32  HN6
CONECT      C32    3 C29  N6   O8
CONECT      O8     1 C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O6   O7
CONECT      O6     1 C25
CONECT      O7     2 C25  C26
CONECT      C26    4 O7   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN6    1 N6
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    9IN             94
HETSYN     9IN (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-
HETSYN   2 9IN 3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-
HETSYN   3 9IN 5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC A
HETSYN   4 9IN CID ETHYL ESTER
HETNAM     9IN N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-O
HETNAM   2 9IN XO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-L
HETNAM   3 9IN EUCINAMIDE
FORMUL      9IN    C32 H49 N5 O8

RESIDUE   9IP     41
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C23
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C9   C13  H23
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
END   
HET    9IP             41
HETNAM     9IP N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAM
HETNAM   2 9IP INE
FORMUL      9IP    C18 H18 N4 O1

RESIDUE   9JZ     75
CONECT      O3     1 C5
CONECT      C5     3 O3   C4   N3
CONECT      C4     4 C5   C12  N2   H4
CONECT      C12    4 C4   C18  C14  H12
CONECT      C18    4 C12  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C13  N1   H2
CONECT      C13    4 C2   H13 H13A H13B
CONECT      N1     3 C2   C1   HN1
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N3     3 C5   C9   C6
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C28  C6   H7
CONECT      C28    4 C7   H28 H28A H28B
CONECT      C6     4 N3   C7   C10  H6
CONECT      C10    3 C6   O1   N4
CONECT      O1     1 C10
CONECT      N4     3 C10  C11  HN4
CONECT      C11    3 N4   C27  C19
CONECT      C27    3 C11  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C19  H24
CONECT      C19    3 C11  C24  C20
CONECT      C20    3 C19  N6   N5
CONECT      N6     2 C20  C23
CONECT      C23    3 N6   C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  N5   H21
CONECT      N5     2 C20  C21
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    9JZ             75
HETNAM     9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]a
HETNAM   2 9JZ cetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamid
HETNAM   3 9JZ e
FORMUL      9JZ    C28 H38 N6 O3

RESIDUE   9KQ     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAP
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAA
CONECT      C5     3 C4   C6   CAD
CONECT      C6     3 N1   C5   NAQ
CONECT      CAA    3 C4   CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 C5   CAC  HAD
CONECT      CAK    3 CAL  CAP  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 C2   CAK  CAO
CONECT      CAQ    3 NAQ  NAT  HAQ
CONECT      NAQ    3 C6   CAQ  CAR
CONECT      CAR    3 NAQ  NAS  HAR
CONECT      NAS    2 CAR  NAT
CONECT      NAT    2 CAQ  NAS
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    9KQ             32
HETNAM     9KQ 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
FORMUL      9KQ    C16 H11 N5

RESIDUE   9L9     50
CONECT      N2A    3 C2  H2A1 H2A2
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    1 C4
CONECT      N5A    3 C5   CAW  H5A
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71N H72N
CONECT      O8A    1 CAW
CONECT      N9     3 C1B  CAW  H9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      CAW    3 N5A  O8A  N9
CONECT      N      3 C7B  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O      2 C    HB
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 N9
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H5A    1 N5A
CONECT      HN3    1 N3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
CONECT      HB     1 O
END   
HET    9L9             50
HETNAM     9L9 (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimid
HETNAM   2 9L9 in-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioi
HETNAM   3 9L9 c acid
FORMUL      9L9    C17 H19 N7 O7

RESIDUE   9LI     27
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C11
CONECT      C2     3 C1   C3   N6
CONECT      CL2    1 C9
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   N6   C8
CONECT      N6     3 C2   C5   HN6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL1  C4   C10
CONECT      C14    4 C3   C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15 HN16 HN1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      HN6    1 N6
END   
HET    9LI             27
HETNAM     9LI 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine
FORMUL      9LI    C11 H12 Cl2 N2

RESIDUE   9LO     34
CONECT      N2A    3 C2  H2A1 H2A2
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    1 C4
CONECT      N5A    3 C5   CAW  H5A
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  H71N H72N
CONECT      O8A    1 CAW
CONECT      N9     3 C1B  CAW  H9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  OXT
CONECT      O7B    1 C7B
CONECT      CAW    3 N5A  O8A  N9
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT      H9     1 N9
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H5A    1 N5A
CONECT      HN3    1 N3
CONECT      OXT    2 C7B  HXT
CONECT      HXT    1 OXT
END   
HET    9LO             34
HETNAM     9LO 4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]c
HETNAM   2 9LO arbamoylamino]benzoic acid
FORMUL      9LO    C12 H12 N6 O4

RESIDUE   9MG     19
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   C3   C12
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C12
CONECT      C6     3 C5   O7   N8
CONECT      O7     2 C6   HO7
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    2 C9   C12
CONECT      C12    3 N2   C5   N11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    9MG             19
HETNAM     9MG 9-METHYLGUANINE
FORMUL      9MG    C6 H7 N5 O1

RESIDUE   9MQ     79
CONECT      C20    4 C27  N14 H201 H202
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37 H321 H322
CONECT      C33    4 C27  C38 H331 H332
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40 H381 H382
CONECT      C40    4 N37  C38 H401 H402
CONECT      C41    3 N37  N42  N43
CONECT      N42    2 C41  H42
CONECT      N43    3 C41 H431 H432
CONECT      N3     3 C1   S7   H3
CONECT      C1     4 N3   C2   C4   H1
CONECT      C2     3 C1   O6   N5
CONECT      O6     1 C2
CONECT      C4     4 C1   C8  H41C H42C
CONECT      C8     3 C4   O15  N14
CONECT      O15    1 C8
CONECT      N14    3 C20  C8   H14
CONECT      S7     4 N3   O13  O12  C11
CONECT      O13    1 S7
CONECT      O12    1 S7
CONECT      C18    3 C11  C25  H18
CONECT      C11    3 S7   C18  C19
CONECT      C19    3 C11  C26  H19
CONECT      C26    3 C19  C30  H26
CONECT      C35    3 C39  C30  H35
CONECT      C39    3 C35  C36  H39
CONECT      C36    3 C39  C31  H36
CONECT      C31    3 C36  C25  H31
CONECT      C25    3 C18  C31  C30
CONECT      C30    3 C26  C35  C25
CONECT      N5     3 C2   C9   C10
CONECT      C9     4 N5   C16 H91C H92C
CONECT      C10    4 N5   C17 H101 H102
CONECT      C16    3 C9   C21  C22
CONECT      C17    3 C10  O23  O24
CONECT      C21    3 C16  C28  H21
CONECT      C22    3 C16  C29  H22
CONECT      O23    2 C17  H23
CONECT      O24    1 C17
CONECT      C28    3 C21  C34  H28
CONECT      C29    3 C22  C34  H29
CONECT      C34    3 C28  C29  H34
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H42    1 N42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H3     1 N3
CONECT      H1     1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
END   
HET    9MQ             79
HETNAM     9MQ {Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmeth
HETNAM   2 9MQ yl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propiony
HETNAM   3 9MQ l]-amino}-acetic acid
FORMUL      9MQ    C30 H36 N6 O6 S1

RESIDUE   9MR     44
CONECT      O2B    2 C2B HO2B
CONECT      C2B    4 O2B  C3B  C1B  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HO6B
CONECT      O5B    2 C5B  C1B
CONECT      C1B    4 C2B  O5B  O3A  H1B
CONECT      O3A    2 C1B  C3A
CONECT      C3A    4 O3A  C4A  C2A  H3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5M    4 C4A  N5A H5M1 H5M2
CONECT      N5A    3 C5M  C1A HN5A
CONECT      C1A    4 N5A  C2A H1A1 H1A2
CONECT      C2A    4 C3A  C1A  C6A  H2A
CONECT      C6A    4 C2A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT     HO2B    1 O2B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT     HO4B    1 O4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO6B    1 O6B
CONECT      H1B    1 C1B
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     HN5A    1 N5A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
END   
HET    9MR             44
HETSYN     9MR CELLOBIOSE-LIKE ISOFAGOMINE
HETNAM     9MR (3R,4R,5R)-3-HYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-4-YL BE
HETNAM   2 9MR TA-D-GLUCOPYRANOSIDE
FORMUL      9MR    C12 H23 N1 O8

RESIDUE   9MT     44
CONECT      N1     1 C17
CONECT      C17    2 N1   C16
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  S   H151 H152
CONECT      S      2 C15  C14
CONECT      C14    3 S    C13  C4
CONECT      C13    3 C14  C12  C7
CONECT      C12    3 C13  C10  H12
CONECT      C10    3 C12  O    C9
CONECT      O      2 C10  C11
CONECT      C11    4 O   H111 H112 H113
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C13  C8   N
CONECT      N      2 C7   C5
CONECT      C5     3 N    C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C14  C5   C3
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   C   H11C H12C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    9MT             44
HETNAM     9MT 3-(3-BUTYL-6-METHOXY-2-METHYL-QUINOLIN-4-YL)SULFANYLPRO
HETNAM   2 9MT PANENITRILE
FORMUL      9MT    C18 H22 N2 O1 S1

RESIDUE   9MU     66
CONECT      N12    3 C15  S11  H12
CONECT      C15    4 N12  C17  C16  H15
CONECT      C17    3 C15  O20  N19
CONECT      O20    1 C17
CONECT      C16    4 C15  C18 H161 H162
CONECT      C18    3 C16  C21  C22
CONECT      C21    3 C18  C24  H21
CONECT      C22    3 C18  C25  H22
CONECT      C24    3 C21  C27  H24
CONECT      C25    3 C22  C27  H25
CONECT      C27    3 C24  C25  H27
CONECT      S11    4 N12  O14  O13  C7
CONECT      O14    1 S11
CONECT      O13    1 S11
CONECT      C3     3 C7   C1   H3
CONECT      C7     3 S11  C3   C9
CONECT      C9     3 C7   C5   H9
CONECT      C5     3 C9   C2   H5
CONECT      C6     3 C10  C2   H6
CONECT      C10    3 C6   C8   H10
CONECT      C8     3 C10  C4   H8
CONECT      C4     3 C8   C1   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C5   C6   C1
CONECT      N19    3 C17  C23  H19
CONECT      C23    4 N19  C26 H231 H232
CONECT      C26    4 C23  C28  C29  H26
CONECT      C28    4 C26  N30 H281 H282
CONECT      C29    4 C26  C31 H291 H292
CONECT      N30    3 C28  C32  C33
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 N30  C31 H321 H322
CONECT      C33    3 N30  N34  N35
CONECT      N34    3 C33 H341 H342
CONECT      N35    2 C33  H35
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H35    1 N35
END   
HET    9MU             66
HETNAM     9MU (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAP
HETNAM   2 9MU HTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE
FORMUL      9MU    C26 H31 N5 O3 S1

RESIDUE   9MX     79
CONECT      C20    4 C27  N14  H20 H20A
CONECT      C27    4 C20  C32  C33  H27
CONECT      C32    4 C27  N37  H32 H32A
CONECT      C33    4 C27  C38  H33 H33A
CONECT      N37    3 C32  C40  C41
CONECT      C38    4 C33  C40  H38 H38A
CONECT      C40    4 N37  C38  H40 H40A
CONECT      C41    3 N37  N43  N42
CONECT      N43    2 C41 HN43
CONECT      N42    3 C41 HN42 HN4A
CONECT      N3     3 C1   S7   HN3
CONECT      C1     4 N3   C2   C4   H1
CONECT      C2     3 C1   O6   N5
CONECT      O6     1 C2
CONECT      C4     4 C1   C8   H4   H4A
CONECT      C8     3 C4   O15  N14
CONECT      O15    1 C8
CONECT      N14    3 C20  C8  HN14
CONECT      S7     4 N3   O12  O13  C11
CONECT      O12    1 S7
CONECT      O13    1 S7
CONECT      C18    3 C11  C25  H18
CONECT      C11    3 S7   C18  C19
CONECT      C19    3 C11  C26  H19
CONECT      C26    3 C19  C30  H26
CONECT      C35    3 C39  C30  H35
CONECT      C39    3 C35  C36  H39
CONECT      C36    3 C39  C31  H36
CONECT      C31    3 C36  C25  H31
CONECT      C25    3 C18  C31  C30
CONECT      C30    3 C26  C35  C25
CONECT      N5     3 C2   C21  C9
CONECT      C21    4 N5   C28  C17  H21
CONECT      C28    4 C21  C10  H28 H28A
CONECT      C10    4 C28  C16  C29  H10
CONECT      C16    4 C10  C9   H16 H16A
CONECT      C9     4 N5   C16  H9   H9A
CONECT      C17    3 C21  O23  O24
CONECT      O23    1 C17
CONECT      O24    2 C17 HO24
CONECT      C29    4 C10  H29 H29A H29B
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HN43    1 N43
CONECT     HN42    1 N42
CONECT     HN4A    1 N42
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO24    1 O24
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    9MX             79
HETNAM     9MX (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl
HETNAM   2 9MX )-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]
HETNAM   3 9MX -4-methyl-piperidine-2-carboxylic acid
FORMUL      9MX    C28 H38 N6 O6 S1

RESIDUE   9MZ     45
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   C1
CONECT      F28    1 C27
CONECT      C27    4 F28  F30  F29  C25
CONECT      F30    1 C27
CONECT      F29    1 C27
CONECT      C25    3 C27  C26  C24
CONECT      C26    3 C25  C21  H26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C26  C22  N18
CONECT      N18    3 C21  C17  H1
CONECT      C17    3 N18  O19  C16
CONECT      O19    1 C17
CONECT      C16    4 C17  C13 H161 H162
CONECT      C13    4 C16  C14  S12  H13
CONECT      C14    3 C13  O20  N15
CONECT      O20    1 C14
CONECT      N15    2 C14  C11
CONECT      C11    3 N15  S12  N10
CONECT      S12    2 C13  C11
CONECT      N10    3 C11  N9   H9
CONECT      N9     2 N10  C8
CONECT      C8     3 C6   N9   H8
CONECT      C3     3 C2   C4   H3
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H1     1 N18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT      H9     1 N10
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    9MZ             45
HETNAM     9MZ 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-o
HETNAM   2 9MZ xo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)
HETNAM   3 9MZ phenyl]acetamide
FORMUL      9MZ    C19 H15 F3 N4 O3 S1

RESIDUE   9NE     46
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N1
CONECT      N1     3 C10  C11  C12
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
END   
HET    9NE             46
HETNAM     9NE DANSYL-L-GLUTAMATE
FORMUL      9NE    C17 H20 N2 O6 S1

RESIDUE   9NF     50
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HXT    1 OXT
END   
HET    9NF             50
HETNAM     9NF DANSYL-L-PHENYLALANINE
FORMUL      9NF    C21 H22 N2 O4 S1

RESIDUE   9NH     74
CONECT      C1     4 N2   C6   H11  H12
CONECT      C2     3 C28  C29  H21
CONECT      C3     4 N2   C4   H31  H32
CONECT      N6     3 C13  C27 H61N
CONECT      C7     3 C8   C26  H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C26  F4
CONECT      C12    3 C13  C24 H121
CONECT      C13    3 N6   C12  C15
CONECT      C14    4 C10  F1   F3   F2
CONECT      C15    3 C13  C16  C22
CONECT      C16    4 C15 H161 H162 H163
CONECT      C19    3 C18  N4   O3
CONECT      C20    3 N1   N4   N7
CONECT      C21    4 O3  H211 H212 H213
CONECT      C22    3 C15  C23 H221
CONECT      C24    3 C12  C23  C25
CONECT      C27    3 N6   C18  O1
CONECT      C30    3 C29  C5  H301
CONECT      C31    3 N7   C28  C5
CONECT      C23    3 C22  C24 H231
CONECT      C25    3 C24  N3   O2
CONECT      N3     3 C25  C26 H31N
CONECT      C26    3 C7   C11  N3
CONECT      F1     1 C14
CONECT      F3     1 C14
CONECT      F2     1 C14
CONECT      N1     2 C20  C17
CONECT      C17    3 N1   C18 H171
CONECT      C18    3 C19  C27  C17
CONECT      N4     2 C19  C20
CONECT      N7     3 C20  C31 H71N
CONECT      F4     1 C11
CONECT      O1     1 C27
CONECT      O2     1 C25
CONECT      O3     2 C19  C21
CONECT      C28    3 C2   C31 H281
CONECT      C29    3 C2   C30  N5
CONECT      C5     3 C30  C31  H51
CONECT      N2     3 C1   C3  H21N
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C29  C4   C6
CONECT      C6     4 C1   N5   H61  H62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H61N    1 N6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H301    1 C30
CONECT     H231    1 C23
CONECT     H31N    1 N3
CONECT     H171    1 C17
CONECT     H71N    1 N7
CONECT     H281    1 C28
CONECT      H51    1 C5
CONECT     H21N    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    9NH             74
HETNAM     9NH N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbon
HETNAM   2 9NH yl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylpheny
HETNAM   3 9NH l)amino]pyrimidine-5-carboxamide
FORMUL      9NH    C31 H29 F4 N7 O3

RESIDUE   9NR     53
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    O2   O3   C1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 C10  C11  C12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 N1  H111 H112 H113
CONECT      C12    4 N1  H121 H122 H123
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HE     1 NE
END   
HET    9NR             53
HETNAM     9NR DANSYL-L-ARGININE
FORMUL      9NR    C18 H25 N5 O4 S1

RESIDUE   9NS     69
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C14  H7
CONECT      C8     3 C3   C16  H8
CONECT      C9     3 C3   O37  H9
CONECT      C10    3 C4   C12  C19
CONECT      C11    3 C13  C15  C20
CONECT      C12    3 C5   C10  C24
CONECT      C13    3 C6   C11  C25
CONECT      C14    3 C7   C15  O39
CONECT      C15    3 C11  C14  O38
CONECT      C16    3 C8   C26  O37
CONECT      C17    3 C18 H171 H172
CONECT      C18    3 C17  C27  H18
CONECT      C19    3 C10  N30  O34
CONECT      C20    3 C11  O32  O35
CONECT      C21    3 C28  O33  O36
CONECT      C22    4 C23  O38 H221 H222
CONECT      C23    4 C22  C29  O39  H23
CONECT      C24    4 C12  N31 H241 H242
CONECT      C25    4 C13  N31 H251 H252
CONECT      C26    4 C16  N30 H261 H262
CONECT      C27    4 C18  N31 H271 H272
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C23  C28 H291 H292
CONECT      N30    3 C19  C26  H30
CONECT      N31    3 C24  C25  C27
CONECT      O32    2 C20  H32
CONECT      O33    2 C21  H33
CONECT      O34    1 C19
CONECT      O35    1 C20
CONECT      O36    1 C21
CONECT      O37    2 C9   C16
CONECT      O38    2 C15  C22
CONECT      O39    2 C14  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 N30
CONECT      H32    1 O32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H33    1 O33
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    9NS             69
HETNAM     9NS (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-pr
HETNAM   2 9NS op-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-d
HETNAM   3 9NS ihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      9NS    C29 H30 N2 O8

RESIDUE   9NV     46
CONECT      N      3 CA   S8   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG  HD1C HD2C HD3C
CONECT      OXT    2 C    HXT
CONECT      S8     4 N    O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N21
CONECT      N21    3 C20  C23  C22
CONECT      C23    4 N21 H231 H232 H233
CONECT      C22    4 N21 H221 H222 H223
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HD3C    1 CD
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HXT    1 OXT
END   
HET    9NV             46
HETNAM     9NV DANSYL-L-NORVALINE
FORMUL      9NV    C17 H22 N2 O4 S1

RESIDUE   9OD     29
CONECT      O9     1 C9
CONECT      C9     3 O9   C10  C8
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   OE1  OE2
CONECT      OE1    2 C1  HOE1
CONECT      OE2    1 C1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HOE1    1 OE1
END   
HET    9OD             29
HETSYN     9OD 9-keto-2(E)-decenoic acid
HETNAM     9OD (2Z)-9-oxodec-2-enoic acid
FORMUL      9OD    C10 H16 O3

RESIDUE   9OH     54
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O21  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13  O22 H121
CONECT      C13    4 C12  C14  O22 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C1
CONECT      O20    2 C1  H201
CONECT      O21    2 C9  H211
CONECT      O22    2 C12  C13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 O20
CONECT     H211    1 O21
END   
HET    9OH             54
HETNAM     9OH (TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
FORMUL      9OH    C18 H32 O4

RESIDUE   9PC     31
CONECT      C11    3 C12  C10  CL
CONECT      C12    3 C11  C8   H1
CONECT      N      3 C    H2   H3
CONECT      C13    3 C1   F1   C5
CONECT      C1     3 C13  C2   C
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H4
CONECT      F1     1 C13
CONECT      C      3 N    C1   O
CONECT      O      1 C
CONECT      C5     3 C13  C4   O1
CONECT      C4     3 C3   C5   H5
CONECT      F      1 C2
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   H6   H7
CONECT      C7     3 C6   S    N1
CONECT      S      2 C7   C9
CONECT      C9     3 S    N2   C8
CONECT      N2     2 C9   C10
CONECT      C10    3 C11  N2   H8
CONECT      CL     1 C11
CONECT      C8     3 C12  C9   N1
CONECT      N1     2 C7   C8
CONECT      H1     1 C12
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C10
END   
HET    9PC             31
HETSYN     9PC PC190723
HETNAM     9PC 3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2
HETNAM   2 9PC ,6-difluorobenzamide
FORMUL      9PC    C14 H8 Cl1 F2 N3 O2 S1

RESIDUE   9PE    100
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN   HNA
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    2 P   HO14
CONECT      C11    4 O13  C12  H11 H11A
CONECT      C12    4 N    C11  H12 H12A
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C2A  H29 H29A
CONECT      C2A    4 C29  C2B  H2A H2AA
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      C2C    4 C2B  C2D  H2C H2CA
CONECT      C2D    4 C2C  C2E  H2D H2DA
CONECT      C2E    4 C2D  C2F  H2E H2EA
CONECT      C2F    4 C2E  C2G  H2F H2FA
CONECT      C2G    4 C2F  C2H  H2G H2GA
CONECT      C2H    4 C2G  C2I  H2H H2HA
CONECT      C2I    4 C2H  H2I H2IA H2IB
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HO14    1 O14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT      H2F    1 C2F
CONECT     H2FA    1 C2F
CONECT      H2G    1 C2G
CONECT     H2GA    1 C2G
CONECT      H2H    1 C2H
CONECT     H2HA    1 C2H
CONECT      H2I    1 C2I
CONECT     H2IA    1 C2I
CONECT     H2IB    1 C2I
END   
HET    9PE            100
HETSYN     9PE 3-SN-PHOSPHATIDYLETHANOLAMINE
HETNAM     9PE (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-
HETNAM   2 9PE [(heptanoyloxy)methyl]ethyl octadecanoate
FORMUL      9PE    C30 H60 N1 O8 P1

RESIDUE   9PL     31
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   C7
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   O10  H9   H9A
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  O15
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      O15    1 C11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    9PL             31
HETSYN     9PL PILOCARPINE
HETNAM     9PL (3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]di
HETNAM   2 9PL hydrofuran-2(3H)-one
FORMUL      9PL    C11 H16 N2 O2

RESIDUE   9PO     12
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 N2   C6   H1
CONECT      N2     3 C1   O8   C3
CONECT      O8     1 N2
CONECT      C3     3 C4   N2   H3
CONECT      C6     3 C5   C1   H6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    9PO             12
HETNAM     9PO PYRIDINE-N-OXIDE
FORMUL      9PO    C5 H5 N1 O1

RESIDUE   9PP     33
CONECT      N9     3 C8   C4   C10
CONECT      C8     3 N9   N7   H81
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12  O13 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT      O13    2 C11  C14
CONECT      P      4 C14  O2P  O3P  O1P
CONECT      C14    4 O13  P   H141 H142
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O1P    1 P
CONECT      H81    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    9PP             33
HETNAM     9PP 2,6-DIAMINO-(S)-9-[2-(PHOSPHONOMETHOXY)PROPYL]PURINE
FORMUL      9PP    C9 H13 N6 O4 P1 2-

RESIDUE   9PQ     55
CONECT      O24    1 C23
CONECT      C23    3 O24  N25  C16
CONECT      N25    3 C23  C26  H1
CONECT      C26    4 N25  C27  H2   H3
CONECT      C27    4 C26  N7   H4   H5
CONECT      N7     3 C27  C12  C8
CONECT      C12    4 N7   C11  H7   H8
CONECT      C11    4 C12  O10  H9   H10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H11  H12
CONECT      C8     4 N7   C9   H13  H14
CONECT      C16    3 C23  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C19
CONECT      C19    3 C13  C2   C20
CONECT      C2     3 C19  C1   C3
CONECT      C20    3 C19  C28  C21
CONECT      C28    4 C20  O29  H19  H20
CONECT      O29    2 C28  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C1   H23
CONECT      C1     3 C2   C22  C6
CONECT      C6     3 C1   C5   H24
CONECT      C5     3 C6   C4   H25
CONECT      C4     3 C5   C3   H26
CONECT      C3     3 C2   C4   H27
CONECT      H1     1 N25
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 O29
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C6
CONECT      H25    1 C5
CONECT      H26    1 C4
CONECT      H27    1 C3
END   
HET    9PQ             55
HETNAM     9PQ 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-
HETNAM   2 9PQ yl)ethyl]benzamide
FORMUL      9PQ    C24 H26 N2 O3

RESIDUE   9PR     21
CONECT      C      3 O    CA   N1
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C    C1   HN1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
END   
HET    9PR             21
HETNAM     9PR N-methyl-L-prolinamide
FORMUL      9PR    C6 H12 N2 O1

RESIDUE   9RA     54
CONECT      O53    1 C51
CONECT      C51    3 O53  O52  C11
CONECT      O52    2 C51 HO52
CONECT      C11    3 C51  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   C47
CONECT      C9     3 C10  C14  H9
CONECT      C47    3 C14  C48  C4
CONECT      C48    3 C47  H48 H48A
CONECT      C4     3 C47  C3   C5
CONECT      C3     3 C4   C43  C2
CONECT      C43    4 C3   H43 H43A H43B
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C19  C1
CONECT      C19    4 C6   C27  C31  C20
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C31    4 C19  H31 H31A H31B
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C1   C39  C35
CONECT      C1     3 C2   C6   C22
CONECT      C39    4 C22  H39 H39A H39B
CONECT      C35    4 C22  H35 H35A H35B
CONECT     HO52    1 O52
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    9RA             54
HETNAM     9RA 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthale
HETNAM   2 9RA n-2-yl)ethenyl]benzoic acid
FORMUL      9RA    C24 H28 O2

RESIDUE   9TA     24
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 O9   C11  C13
CONECT      O9     1 C9
CONECT      C10    3 O10  C12  C14
CONECT      O10    1 C10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   C10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    9TA             24
HETNAM     9TA 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUI
HETNAM   2 9TA NONE
FORMUL      9TA    C14 H8 O2

RESIDUE   9TH     70
CONECT      CL     1 IR
CONECT      C21    4 C22  N3  H211 H212
CONECT      C22    3 C21  C23  N21
CONECT      C23    3 C22  C26  H23
CONECT      N21    3 C22  C24  IR
CONECT      C24    3 N21  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C23  C25  C27
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C32  H29
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C29  C31  S1
CONECT      S1     4 C32  O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1  H21N H22N
CONECT      N3     3 C21  S2   IR
CONECT      S2     4 N3   O3   O4   C13
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C13    3 S2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C1     4 C11  C3   C9   IR
CONECT      C11    4 C1  H11C H12C H13C
CONECT      C3     4 C1   C4   C5   IR
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C5     4 C3   C6   C7   IR
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C7     4 C5   C8   C9   IR
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C9     4 C1   C7   C10  IR
CONECT      C10    4 C9  H101 H102 H103
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H21N    1 N2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H11C    1 C11
CONECT     H12C    1 C11
CONECT     H13C    1 C11
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H22N    1 N2
END   
HET    9TH             70
HETNAM     9TH pentamethylcyclopentadienyl iridium [N-benzensulfonamid
HETNAM   2 9TH e-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
FORMUL      9TH    C28 H31 Cl1 Ir1 N3 O4 S2

RESIDUE   9TN     85
CONECT      CAA    4 CAO HAA1 HAA2 HAA3
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAC    4 CBA HAC1 HAC2 HAC3
CONECT      CAD    4 CBB HAD1 HAD2 HAD3
CONECT      CAE    4 CBE HAE1 HAE2 HAE3
CONECT      CAF    4 CBK HAF1 HAF2 HAF3
CONECT      CAG    4 CBM HAG1 HAG2 HAG3
CONECT      CAO    3 CAA  CBB  HAO
CONECT      CAP    4 CAB  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CBC HAU1 HAU2
CONECT      OAV    2 CBF  CBH
CONECT      CAW    4 CBJ  CBM HAW1 HAW2
CONECT      OAH    1 CBA
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBD
CONECT      OAK    1 CBF
CONECT      OAL    2 CBJ  HAL
CONECT      OAM    2 CBK  HAM
CONECT      OAN    2 CBO  HAN
CONECT      OAX    2 CBC  CBI
CONECT      OAY    2 CBA  CBM
CONECT      OAZ    2 CBD  CBL
CONECT      CBA    3 CAC  OAH  OAY
CONECT      CBB    3 CAD  CAO  CBD
CONECT      CBC    3 CAU  OAI  OAX
CONECT      CBD    3 OAJ  OAZ  CBB
CONECT      CBE    3 CAE  CBG  CBL
CONECT      CBF    3 OAV  OAK  CBK
CONECT      CBG    3 CBE  CBH  CBN
CONECT      CBH    4 OAV  CBG  CBO  HBH
CONECT      CBI    4 OAX  CBL  CBN  HBI
CONECT      CBJ    4 CAW  OAL  CBO  HBJ
CONECT      CBK    4 CAF  OAM  CBF  CBO
CONECT      CBL    4 OAZ  CBE  CBI  HBL
CONECT      CBM    4 CAG  CAW  OAY  CBN
CONECT      CBN    4 CBG  CBI  CBM  HBN
CONECT      CBO    4 OAN  CBH  CBJ  CBK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAO    1 CAO
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HBH    1 CBH
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HBJ    1 CBJ
CONECT      HAL    1 OAL
CONECT      HAM    1 OAM
CONECT      HAN    1 OAN
CONECT      HBI    1 CBI
CONECT      HBL    1 CBL
CONECT      HBN    1 CBN
END   
HET    9TN             85
HETNAM     9TN DEBUTANOYL THAPSIGARGIN
FORMUL      9TN    C30 H44 O11

RESIDUE   9TP     78
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   O13
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H2
CONECT      C7     4 C4   C8   C17  H3
CONECT      C8     4 C7   C9   C14  H4
CONECT      C9     4 C8   C10  C16  H5
CONECT      C10    4 C5   C9   O29  H6
CONECT      O11    2 C1   C12
CONECT      C12    4 O11  O13  H7   H8
CONECT      O13    2 C2   C12
CONECT      C14    3 C8   O15  O23
CONECT      O15    2 C14  C16
CONECT      C16    4 C9   O15  H9   H10
CONECT      C17    3 C7   C18  C22
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  O27
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O24
CONECT      C22    3 C17  C21  H12
CONECT      O23    1 C14
CONECT      O24    2 C21  C25
CONECT      C25    4 O24  H13  H14  H15
CONECT      O26    2 C20  H16
CONECT      O27    2 C19  C28
CONECT      C28    4 O27  H17  H18  H19
CONECT      O29    2 C10  C30
CONECT      C30    4 O29  O31  C35  H20
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  C36  H21
CONECT      C33    4 C32  C34  O39  H22
CONECT      C34    4 C33  C35  O45  H23
CONECT      C35    4 C30  C34  O46  H24
CONECT      C36    4 C32  O37  H25  H26
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  O39  C40  H27
CONECT      O39    2 C33  C38
CONECT      C40    3 C38  S1   C44
CONECT      S1     2 C40  C42
CONECT      C42    3 S1   C43  H28
CONECT      C43    3 C42  C44  H29
CONECT      C44    3 C40  C43  H30
CONECT      O45    2 C34  H31
CONECT      O46    2 C35  H32
CONECT      H1     1 C3
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C18
CONECT      H12    1 C22
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 O26
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C28
CONECT      H20    1 C30
CONECT      H21    1 C32
CONECT      H22    1 C33
CONECT      H23    1 C34
CONECT      H24    1 C35
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C38
CONECT      H28    1 C42
CONECT      H29    1 C43
CONECT      H30    1 C44
CONECT      H31    1 O45
CONECT      H32    1 O46
END   
HET    9TP             78
HETSYN     9TP Teniposide
HETNAM     9TP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo
HETNAM   2 9TP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1
HETNAM   3 9TP ,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-
HETNAM   4 9TP glucopyranoside
FORMUL      9TP    C32 H32 O13 S1

RESIDUE   9UN     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      O8     2 C2   HO8
CONECT      O9     2 C4   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      C19    3 C3   O20  C23
CONECT      O20    2 C19  N21
CONECT      N21    2 O20  C22
CONECT      C22    3 N21  C23  C24
CONECT      C23    3 C19  C22  H23
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C31  C33
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C27  C31  H32 H32A
CONECT      C33    4 N30  H33 H33A H33B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    9UN             55
HETNAM     9UN 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylp
HETNAM   2 9UN iperidin-4-yl)-1,2-oxazole-3-carboxamide
FORMUL      9UN    C22 H22 N4 O7

RESIDUE   9UP     31
CONECT      CAA    4 OAL  H1   H2   H3
CONECT      OAL    2 CAA  CAN
CONECT      CAN    3 OAL  OAD  N1
CONECT      OAD    1 CAN
CONECT      N1     3 CAN  CAP  H4
CONECT      CAP    3 N1   CAR  CAF
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAO  H5
CONECT      CAF    3 CAP  CAE  H6
CONECT      CAE    3 CAF  CAH  H7
CONECT      CAH    3 CAE  CAQ  H8
CONECT      CAQ    3 CAR  CAH  CAI
CONECT      CAI    3 CAQ  CAG  H9
CONECT      CAG    3 CAI  CAO  H10
CONECT      CAO    3 CAJ  CAG  CAM
CONECT      CAM    3 CAO  N2   N3
CONECT      N2     3 CAM  H11  H12
CONECT      N3     2 CAM  H13
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 N1
CONECT      H5     1 CAJ
CONECT      H6     1 CAF
CONECT      H7     1 CAE
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAG
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N3
END   
HET    9UP             31
HETNAM     9UP methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
FORMUL      9UP    C13 H13 N3 O2

RESIDUE   9VU     39
CONECT      OAN    1 CAH
CONECT      CAH    3 OAN  NAG  CAI
CONECT      NAG    3 CAH  CAC  HAG
CONECT      CAC    3 NAG  CAB  CAD
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAJ  CAE
CONECT      CAJ    4 CAF HAJ1 HAJ2 HAJ3
CONECT      CAE    3 CAF  BRA  CAD
CONECT      BRA    1 CAE
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAI    4 CAH  CAD  OAL  CAM
CONECT      OAL    2 CAI  HAL
CONECT      CAM    4 CAI  CAO HAM1 HAM2
CONECT      CAO    3 CAM  OAP  CAQ
CONECT      OAP    1 CAO
CONECT      CAQ    3 CAO  CAV  CAR
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAU    3 CAV  OAY  CAT
CONECT      OAY    2 CAU  CAX
CONECT      CAX    4 OAY  OAW HAX1 HAX2
CONECT      OAW    2 CAX  CAT
CONECT      CAT    3 CAU  OAW  CAS
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      HAG    1 NAG
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAL    1 OAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAS    1 CAS
END   
HET    9VU             39
HETNAM     9VU (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]
HETNAM   2 9VU -4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one
FORMUL      9VU    C18 H14 Br1 N1 O5

RESIDUE   9Y9     67
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   F5
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C7   H4
CONECT      F5     1 C2
CONECT      C6     3 C3   C7   C9
CONECT      C7     3 C4   C6   S8
CONECT      S8     4 C7   N10  O15  O16
CONECT      C9     4 C6   C11  H9   H9A
CONECT      N10    3 S8   C12  C14
CONECT      C11    4 C9   C12  C13  H11
CONECT      C12    4 N10  C11  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 N10  C17  H14 H14A
CONECT      O15    1 S8
CONECT      O16    1 S8
CONECT      C17    4 C14  C18  O30  H17
CONECT      C18    4 C17  N19  C20  H18
CONECT      N19    3 C18  C27 HN19
CONECT      C20    4 C18  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N19  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C31
CONECT      O30    2 C17 HO30
CONECT      C31    4 O29  C32  C33  C34
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HO30    1 O30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    9Y9             67
HETNAM     9Y9 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxi
HETNAM   2 9Y9 do-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1
HETNAM   3 9Y9 -phenylbutan-2-yl}carbamate
FORMUL      9Y9    C25 H33 F1 N2 O5 S1

RESIDUE   9ZP     67
CONECT      N2     3 C3   C6   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C3   C4  H51C H52C
CONECT      C6     3 N2   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C10  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C8   C14  H15
CONECT      N16    3 C13  C18  H16
CONECT      C18    3 N16  N19  N23
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  N33
CONECT      C21    3 C20  C22  N24
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      N24    3 C21  C25  C28
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  N27
CONECT      N27    3 N26  C28  H27
CONECT      C28    4 N24  N27  C29  H28
CONECT      C29    4 C28  C31  N33  H29
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      N33    3 C20  C29  C34
CONECT      C34    4 N33  C35  C38  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C34  C37 H381 H382
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H16    1 N16
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    9ZP             67
HETNAM     9ZP 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]t
HETNAM   2 9ZP riazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-meth
HETNAM   3 9ZP oxy-benzamide
FORMUL      9ZP    C25 H32 N8 O2

RESIDUE   9ZT     40
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAJ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAI  CAH  CAL
CONECT      CAL    4 CAQ  CAU HAL1 HAL2
CONECT      CAP    3 OAC  CAT  CAU
CONECT      OAC    1 CAP
CONECT      CAT    4 CAP  OAF  CAS  HAT
CONECT      CAU    4 CAL  CAP  CAV  HAU
CONECT      OAF    2 CAT  HAF
CONECT      CAS    4 CAT  OAE  CAM  HAS
CONECT      OAE    2 CAS  HAE
CONECT      CAM    4 CAS  CAV HAM1 HAM2
CONECT      CAV    4 CAU  CAM  CAO  OAG
CONECT      CAO    3 CAV  OAB  OAD
CONECT      OAB    1 CAO
CONECT      OAD    2 CAO  HAD
CONECT      OAG    2 CAV  HAG
CONECT      HAD    1 OAD
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 OAG
CONECT      HAU    1 CAU
CONECT      HAS    1 CAS
CONECT      HAE    1 OAE
CONECT      HAT    1 CAT
CONECT      HAF    1 OAF
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    9ZT             40
HETNAM     9ZT (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydrox
HETNAM   2 9ZT y-3-oxocyclohexane-1-carboxylic acid
FORMUL      9ZT    C15 H18 O7

RESIDUE     A     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A               37
HETNAM     A   ADENOSINE-5'-MONOPHOSPHATE
FORMUL      A      C10 H14 N5 O7 P1

RESIDUE   A00     88
CONECT      C3     4 C    O   H31A H32A
CONECT      C1     4 C2   C   H11A H12A
CONECT      C2     4 C1   C17 H21A  H22
CONECT      C10    3 C11  S    C15
CONECT      C4     4 C5   N    H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C12    3 C11  C13  H12
CONECT      C11    3 C10  C12  H11
CONECT      O26    1 C24
CONECT      C24    3 O26  O25  N22
CONECT      O25    2 C24  C27
CONECT      C27    4 O25 H271 H272 H273
CONECT      N22    3 C24  C21 HN22
CONECT      C21    4 N22  C28  C20  H21
CONECT      C28    4 C21  C30  C29  H28
CONECT      C30    3 C28  C40  C36
CONECT      C40    3 C30  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C30  C37  H36
CONECT      C29    3 C28  C35  C31
CONECT      C35    3 C29  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C29  C32  H31
CONECT      C20    3 C21  O23  N19
CONECT      O23    1 C20
CONECT      N19    3 C20  C18 HN19
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    4 C2   C18 H171 H172
CONECT      C      4 C3   C1   N    H
CONECT      O      2 C3   HO
CONECT      N      3 C4   C    S
CONECT      S      4 C10  N    O8   O9
CONECT      O8     1 S
CONECT      O9     1 S
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N16
CONECT      N16    3 C13 H161 H162
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN22    1 N22
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     HN19    1 N19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H      1 C
CONECT      HO     1 O
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    A00             88
HETNAM     A00 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-
HETNAM   2 A00 hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-ph
HETNAM   3 A00 enylalaninamide
FORMUL      A00    C33 H44 N4 O6 S1

RESIDUE   A01     33
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O1   O2   OXT
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   O9   C11
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C7   C13  O15
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      OXT    2 B    HXT
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXT    1 OXT
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    A01             33
HETNAM     A01 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-B
HETNAM   2 A01 ORON
FORMUL      A01    C10 H15 B1 N1 O6 1-

RESIDUE   A02    137
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCN
CONECT      OAL    1 CCC
CONECT      OAN    2 CCK HOAN
CONECT      OAO    2 CCL HOAO
CONECT      OBV    2 CCM  CCN
CONECT      CCC    3 OAL  CCM  NBR
CONECT      CCK    4 OAN  CCL  CCM  HCK
CONECT      CCL    4 OAO  CCK  CCN  HCL
CONECT      CCM    4 OBV  CCC  CCK  HCM
CONECT      CCN    4 N9   OBV  CCL  HCN
CONECT      CBZ    3 OAI  CBG  NBS
CONECT      OAI    1 CBZ
CONECT      CBG    4 CBZ  CAX H1BG H2BG
CONECT      CAX    4 CBG  CAU H1AX H2AX
CONECT      CAU    4 CAX  CAW H1AU H2AU
CONECT      CAW    4 CAU  CBD H1AW H2AW
CONECT      CBD    4 CAW  NBR H1BD H2BD
CONECT      NBR    3 CCC  CBD HNBR
CONECT      NBS    3 CBZ  CCI HNBS
CONECT      CCI    4 NBS  CCB  CBJ  HCI
CONECT      CCB    3 CCI  OAK  NBQ
CONECT      OAK    1 CCB
CONECT      CBJ    4 CCI  CAZ H1BJ H2BJ
CONECT      CAZ    4 CBJ  CAS H1AZ H2AZ
CONECT      CAS    4 CAZ  CAR H1AS H2AS
CONECT      CAR    4 CAS  NAC H1AR H2AR
CONECT      NAC    3 CAR H1AC H2AC
CONECT      CCA    3 OAJ  CBH  NBT
CONECT      OAJ    1 CCA
CONECT      CBH    4 CCA  CAY H1BH H2BH
CONECT      CAY    4 CBH  CAT H1AY H2AY
CONECT      CAT    4 CAY  CAV H1AT H2AT
CONECT      CAV    4 CAT  CBC H1AV H2AV
CONECT      CBC    4 CAV  NBQ H1BC H2BC
CONECT      NBQ    3 CCB  CBC HNBQ
CONECT      NBT    3 CCA  CCJ HNBT
CONECT      CCJ    4 NBT  CBK  CCD  HCJ
CONECT      CBK    4 CCJ  CBB H1BK H2BK
CONECT      CBB    4 CBK  CBF H1BB H2BB
CONECT      CBF    4 CBB  NBP H1BF H2BF
CONECT      NBP    3 CBF  CBX HNBP
CONECT      CBX    3 NBP  NAB  NAE
CONECT      NAB    3 CBX H1AB H2AB
CONECT      NAE    2 CBX H1AE
CONECT      CCD    3 CCJ  OAM  N
CONECT      OAM    1 CCD
CONECT      N      3 CCD  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   NE   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    2 CZ  H1H2
CONECT      C      3 CA   O    NAF
CONECT      O      1 C
CONECT      NAF    3 C   H1AF H2AF
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HCK    1 CCK
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT     H1BG    1 CBG
CONECT     H2BG    1 CBG
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1BD    1 CBD
CONECT     H2BD    1 CBD
CONECT     HNBR    1 NBR
CONECT     HNBS    1 NBS
CONECT      HCI    1 CCI
CONECT     H1BJ    1 CBJ
CONECT     H2BJ    1 CBJ
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     H1BH    1 CBH
CONECT     H2BH    1 CBH
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1BC    1 CBC
CONECT     H2BC    1 CBC
CONECT     HNBQ    1 NBQ
CONECT     HNBT    1 NBT
CONECT      HCJ    1 CCJ
CONECT     H1BK    1 CBK
CONECT     H2BK    1 CBK
CONECT     H1BB    1 CBB
CONECT     H2BB    1 CBB
CONECT     H1BF    1 CBF
CONECT     H2BF    1 CBF
CONECT     HNBP    1 NBP
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AE    1 NAE
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
END   
HET    A02            137
HETSYN     A02 ARC-1012
HETNAM     A02 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-a
HETNAM   2 A02 mino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-
HETNAM   3 A02 20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaox
HETNAM   4 A02 o-2,9,12,19,22-pentaazatetracosan-24-amide
FORMUL      A02    C40 H70 N18 O9

RESIDUE   A03    126
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CCJ
CONECT      OAL    1 CBY
CONECT      OAN    2 CCG HOAN
CONECT      OAO    2 CCH HOAO
CONECT      OBR    2 CCI  CCJ
CONECT      CBY    3 OAL  CCI  NBN
CONECT      CCG    4 OAN  CCH  CCI  HCG
CONECT      CCH    4 OAO  CCG  CCJ  HCH
CONECT      CCI    4 OBR  CBY  CCG  HCI
CONECT      CCJ    4 N9   OBR  CCH  HCJ
CONECT      CBV    3 OAI  CBD  N
CONECT      OAI    1 CBV
CONECT      CBD    4 CBV  CAV H1BD H2BD
CONECT      CAV    4 CBD  CAR H1AV H2AV
CONECT      CAR    4 CAV  CAU H1AR H2AR
CONECT      CAU    4 CAR  CBA H1AU H2AU
CONECT      CBA    4 CAU  NBN H1BA H2BA
CONECT      NBN    3 CBY  CBA HNBN
CONECT      N      3 CBV  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   H1B  H2B  H3B
CONECT      C      3 CA   O    NBM
CONECT      O      1 C
CONECT      CBW    3 OAJ  CBE  NBP
CONECT      OAJ    1 CBW
CONECT      CBE    4 CBW  CAW H1BE H2BE
CONECT      CAW    4 CBE  CAS H1AW H2AW
CONECT      CAS    4 CAW  CAT H1AS H2AS
CONECT      CAT    4 CAS  CAZ H1AT H2AT
CONECT      CAZ    4 CAT  NBM H1AZ H2AZ
CONECT      NBM    3 C    CAZ HNBM
CONECT      NBP    3 CBW  CCF HNBP
CONECT      CCF    4 NBP  CBG  CBZ  HCF
CONECT      CBG    4 CCF  CAY H1BG H2BG
CONECT      CAY    4 CBG  CBC H1AY H2AY
CONECT      CBC    4 CAY  NBL H1BC H2BC
CONECT      NBL    3 CBC  CBT HNBL
CONECT      CBT    3 NBL  NAC  NAE
CONECT      NAC    3 CBT H1AC H2AC
CONECT      NAE    2 CBT H1AE
CONECT      CBZ    3 CCF  OAM  NBQ
CONECT      OAM    1 CBZ
CONECT      NBQ    3 CBZ  CCE HNBQ
CONECT      CCE    4 NBQ  CBF  CBU  HCE
CONECT      CBF    4 CCE  CAX H1BF H2BF
CONECT      CAX    4 CBF  CBB H1AX H2AX
CONECT      CBB    4 CAX  NBK H1BB H2BB
CONECT      NBK    3 CBB  CBS HNBK
CONECT      CBS    3 NBK  NAB  NAD
CONECT      NAB    3 CBS H1AB H2AB
CONECT      NAD    2 CBS H1AD
CONECT      CBU    3 CCE  OAH  NAF
CONECT      OAH    1 CBU
CONECT      NAF    3 CBU H1AF H2AF
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H8     1 C8
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT      HCJ    1 CCJ
CONECT     H1BD    1 CBD
CONECT     H2BD    1 CBD
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1BA    1 CBA
CONECT     H2BA    1 CBA
CONECT     HNBN    1 NBN
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H3B    1 CB
CONECT     H1BE    1 CBE
CONECT     H2BE    1 CBE
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     HNBM    1 NBM
CONECT     HNBP    1 NBP
CONECT      HCF    1 CCF
CONECT     H1BG    1 CBG
CONECT     H2BG    1 CBG
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT     H1BC    1 CBC
CONECT     H2BC    1 CBC
CONECT     HNBL    1 NBL
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     H1AE    1 NAE
CONECT     HNBQ    1 NBQ
CONECT      HCE    1 CCE
CONECT     H1BF    1 CBF
CONECT     H2BF    1 CBF
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1BB    1 CBB
CONECT     H2BB    1 CBB
CONECT     HNBK    1 NBK
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AD    1 NAD
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
END   
HET    A03            126
HETSYN     A03 ARC-1039
HETNAM     A03 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl
HETNAM   2 A03 )-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbam
HETNAM   3 A03 imidamidopropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12
HETNAM   4 A03 ,19,22-pentaazatetracosan-24-amide
FORMUL      A03    C37 H63 N17 O9

RESIDUE   A04     26
CONECT      OAQ    2 CAB HOAQ
CONECT      CAB    3 OAQ  OAR  CAA
CONECT      OAR    1 CAB
CONECT      CAA    3 CAB  OAP  CAD
CONECT      OAP    2 CAA  CAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAC  HAE
CONECT      CAC    3 OAP  CAE  CAG
CONECT      CAG    3 CAC  CAK  CAJ
CONECT      CAK    3 CAG  CAH  HAK
CONECT      CAH    3 CAK  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAJ  HAI
CONECT      CAJ    3 CAG  CAI  OAS
CONECT      OAS    2 CAJ  CAL
CONECT      CAL    4 OAS  FAN  FAO  FAM
CONECT      FAN    1 CAL
CONECT      FAO    1 CAL
CONECT      FAM    1 CAL
CONECT     HOAQ    1 OAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
END   
HET    A04             26
HETNAM     A04 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID
FORMUL      A04    C12 H7 F3 O4

RESIDUE   A05     24
CONECT      OAN    2 CAB HOAN
CONECT      CAB    3 OAN  OAO  CAA
CONECT      OAO    1 CAB
CONECT      CAA    3 CAB  OAM  CAD
CONECT      OAM    2 CAA  CAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAC  HAE
CONECT      CAC    3 OAM  CAE  CAG
CONECT      CAG    3 CAC  CAK  CAJ
CONECT      CAK    3 CAG  CAH  HAK
CONECT      CAH    3 CAK  CAF  HAH
CONECT      CAF    3 CAH  NAL  CAI
CONECT      NAL    3 CAF  OAQ  OAP
CONECT      OAQ    1 NAL
CONECT      OAP    1 NAL
CONECT      CAI    3 CAF  CAJ  HAI
CONECT      CAJ    3 CAG  CAI CLAR
CONECT     CLAR    1 CAJ
CONECT     HOAN    1 OAN
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    A05             24
HETNAM     A05 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
FORMUL      A05    C11 H6 Cl1 N1 O5

RESIDUE   A06     37
CONECT      C1     3 C6   C2   C14
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   CL2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C8     3 C9   C13  N9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N14
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  N9
CONECT      C14    4 C1   C16  C17  H14
CONECT      C16    4 C15  C14 H161 H162
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  O1   O2
CONECT      O1     2 C18  HO1
CONECT      O2     1 C18
CONECT      CL1    1 C11
CONECT      N9     3 C8   C15  HA
CONECT      CL2    1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      HA     1 N9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO1    1 O1
END   
HET    A06             37
HETNAM     A06 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chloropheny
HETNAM   2 A06 l)butanoic acid
FORMUL      A06    C17 H14 Cl2 N2 O2

RESIDUE   A07     38
CONECT      C1     3 C2   C6   C17
CONECT      CL1    1 C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 CL1  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C1   C12  C16
CONECT      N20    3 C14  N21 HN20
CONECT      N21    2 N20  C22
CONECT      C22    3 C15  N21  N23
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  C25  O35
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C29    4 C26  H29 H29A H29B
CONECT      O35    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN20    1 N20
END   
HET    A07             38
HETNAM     A07 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide
FORMUL      A07    C17 H16 Cl1 N3 O1

RESIDUE   A09     18
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   O3   HN1
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 N1   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    A09             18
HETNAM     A09 N-hydroxybenzenesulfonamide
FORMUL      A09    C6 H7 N1 O3 S1

RESIDUE   A0A     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   CM1
CONECT      CM1    3 OD2  OM2  HM1
CONECT      OM2    1 CM1
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HM1    1 CM1
CONECT      HOT    1 OXT
END   
HET    A0A             18
HETNAM     A0A (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
FORMUL      A0A    C5 H7 N1 O5

RESIDUE   A0D     48
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   C3   O4
CONECT      C3     4 C2   N5   C8   H3
CONECT      O4     1 C2
CONECT      N5     3 C3   C6   C19
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C3   C7   H8   H8A
CONECT      C9     4 C10  C11  C18  H9
CONECT      C10    4 N1   C9   C16  H10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C10  C15  C17  H16
CONECT      C17    4 C12  C16  H17 H17A
CONECT      C18    4 C9   C14  H18 H18A
CONECT      C19    4 N5   C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    A0D             48
HETSYN     A0D PF-877423, (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-
HETSYN   2 A0D 2-carboxamide
HETNAM     A0D N-adamantan-2-yl-1-ethyl-D-prolinamide
FORMUL      A0D    C17 H28 N2 O1

RESIDUE   A0H     60
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C22
CONECT      N06    3 C02  C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N21
CONECT      C09    3 C08  C10  C20
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  S14 HN13
CONECT      S14    4 N13  O15  C16  O17
CONECT      O15    1 S14
CONECT      C16    4 S14  H16 H16A H16B
CONECT      O17    1 S14
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C09  C19  H20
CONECT      N21    2 C08  C22
CONECT      C22    3 C05  N21  N23
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  C25  C35
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  C34
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 N28  C32  H33 H33A
CONECT      C34    3 C27  C35  H34
CONECT      C35    3 C24  C34  H35
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    A0H             60
HETNAM     A0H N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo
HETNAM   2 A0H [1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
FORMUL      A0H    C24 H25 Cl1 N6 O3 S1

RESIDUE   A0P     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  N3B
CONECT      PG     4 O1G  O2G  N3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      N3B    3 PB   PG  HN3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3B    1 N3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    A0P             48
HETNAM     A0P 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phospho
HETNAM   2 A0P ryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-
HETNAM   3 A0P 6-amine
FORMUL      A0P    C10 H17 N6 O12 P3

RESIDUE   A11     37
CONECT      CL     1 C2
CONECT      C2     3 CL   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   N8
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 N12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    A11             37
HETNAM     A11 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO
HETNAM   2 A11 XYLATE
FORMUL      A11    C13 H18 Cl1 N3 O2

RESIDUE   A12     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   HXT
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT      HXT    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A12             44
HETSYN     A12 ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
HETNAM     A12 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      A12    C11 H17 N5 O9 P2

RESIDUE   A13     18
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C9
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 C3   F10  F11  F12
CONECT      F10    1 C9
CONECT      F11    1 C9
CONECT      F12    1 C9
CONECT      H2     1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    A13             18
HETNAM     A13 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
FORMUL      A13    C6 H6 F3 N3

RESIDUE   A14     46
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  C15
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  C15  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      C30    4 C31  C32  C15  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  C37
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C15    4 C13  C16  C30  H15
CONECT      H2     1 C2
CONECT      H20    1 O20
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    A14             46
HETNAM     A14 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO
HETNAM   2 A14 }-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARB
HETNAM   3 A14 OXYLIC ACID
FORMUL      A14    C15 H22 N2 O6 S1

RESIDUE   A15     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL2
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O3     2 C16  HO3
CONECT      O4     2 C22  HO4
CONECT      CL1    1 C15
CONECT      CL2    1 C21
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    A15             44
HETSYN     A15 A156
HETNAM     A15 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      A15    C24 H14 Cl2 O4

RESIDUE   A16     68
CONECT      C1A    4 C2A  N4B  C7A  H1A
CONECT      C1B    4 C2B  O4C  O5B  H1B
CONECT      C1C    4 C2C  O5C  OXT  H1C
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2A    2 C2A  HA
CONECT      O2B    2 C2B  HB
CONECT      O2C    2 C2C  HC
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3A    2 C3A  HD
CONECT      O3B    2 C3B  HE
CONECT      O3C    2 C3C  HG
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      C4B    4 C3B  N4B  C5B  HF
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      N4B    3 C1A  C4B  H4B
CONECT      O4A    2 C4A  HH
CONECT      O4C    2 C1B  C4C
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5B    2 C1B  C5B
CONECT      O5C    2 C1C  C5C
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6A    2 C6A  H6A
CONECT      O6C    2 C6C  H6C
CONECT      C7A    4 C1A  C5A H7A1 H7A2
CONECT      OXT    2 C1C  HOT
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H4B    1 N4B
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      HOT    1 OXT
CONECT      HA     1 O2A
CONECT      H3A    1 C3A
CONECT      HB     1 O2B
CONECT      H3B    1 C3B
CONECT      HC     1 O2C
CONECT      H3C    1 C3C
CONECT      HD     1 O3A
CONECT      H4A    1 C4A
CONECT      HE     1 O3B
CONECT      HF     1 C4B
CONECT      HG     1 O3C
CONECT      H4C    1 C4C
CONECT      HH     1 O4A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H6A    1 O6A
CONECT      H6C    1 O6C
CONECT      H5A    1 C5A
END   
HET    A16             68
HETNAM     A16 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-
HETNAM   2 A16 5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranos
HETNAM   3 A16 yl)-beta-D-glucopyranose 
FORMUL      A16    C19 H35 N1 O13

RESIDUE   A17     53
CONECT      C1     3 C2   C10  C6
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C10    3 C1   N7   H10
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C16    3 C15  C11  C17
CONECT      O19    1 C18
CONECT      C15    3 C16  C14  H15
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C10  N8
CONECT      N8     2 N7   C9
CONECT      C9     3 C2   N8   C23
CONECT      C11    3 C12  C16  C5
CONECT      C14    3 C13  C15  H14
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    3 C13  O19  N30
CONECT      C20    4 C21  C22  N30  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C20  C21  H22 H22A
CONECT      C23    3 C9   C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  H29 H29A H29B
CONECT      N30    3 C18  C20 HN30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H29    1 C29
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     H21A    1 C21
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN30    1 N30
END   
HET    A17             53
HETNAM     A17 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-
HETNAM   2 A17 6-yl]benzamide
FORMUL      A17    C26 H23 N3 O1

RESIDUE   A18     25
CONECT      OAN    1 CAE
CONECT      CAE    3 OAN  OAO  CAA
CONECT      OAO    2 CAE HOAO
CONECT      CAA    3 CAE  OAM  CAB
CONECT      OAM    2 CAA  CAD
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 OAM  CAC  CAL
CONECT      CAL    4 CAD  CAK HAL1 HAL2
CONECT      CAK    3 CAL  CAF  CAJ
CONECT      CAF    3 CAK  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAK  CAI CLAP
CONECT     CLAP    1 CAJ
CONECT     HOAO    1 OAO
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    A18             25
HETNAM     A18 5-(2-CHLOROBENZYL)-2-FUROIC ACID
FORMUL      A18    C12 H9 Cl1 O3

RESIDUE   A19     30
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  H11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16 BR18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C19
CONECT     BR18    1 C15
CONECT      C19    3 C17  O20  O21
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 O20
END   
HET    A19             30
HETNAM     A19 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
FORMUL      A19    C13 H9 Br1 Cl1 N1 O4 S1

RESIDUE   A1A     83
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C1   N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 O11  N12  C1
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C1     4 C4   C22  O6   C10
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
END   
HET    A1A             83
HETNAM     A1A 6-AMINO HEXANOIC ACID
FORMUL      A1A    C33 H40 N4 O6

RESIDUE   A1E     81
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N12  H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C5   C9   H10
CONECT      O11    1 C9
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  N27  C33
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C34
CONECT      C29    3 C24  C28  C37
CONECT      C30    3 C25  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C26  C32  H33
CONECT      C34    4 C28  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C29  C36 H371 H372
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    A1E             81
HETSYN     A1E (R)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A1E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A1E ANE; (R)-TACRINE(10)-HUPYRIDONE
HETNAM     A1E (5R)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A1E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A1E    C32 H44 N4 O1

RESIDUE   A1L     67
CONECT      C9     4 N6   H1   H2   H3
CONECT      N6     3 C9   C8   H4
CONECT      C8     3 N6   O3   N4
CONECT      O3     1 C8
CONECT      N4     3 C8   C7   H5
CONECT      C7     3 N4   N5   N3
CONECT      N5     2 C7   H6
CONECT      N3     3 C7   C6   H7
CONECT      C6     4 N3   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      C4     4 C5   C2   H12  H13
CONECT      C2     4 C4   N2   C1   H14
CONECT      N2     3 C2   C3   H15
CONECT      C3     3 N2   O1   C10
CONECT      O1     1 C3
CONECT      C10    4 C3   N7   H16  H17
CONECT      N7     2 C10  N8
CONECT      N8     2 N7   N9
CONECT      N9     1 N8
CONECT      C1     3 C2   O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C12  C11
CONECT      C12    4 N1   C13  H19  H20
CONECT      C13    3 C12  C20  C24
CONECT      C20    3 C13  C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C13  C23  H25
CONECT      C11    4 N1   C14  H26  H27
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H28
CONECT      C16    3 C15  C17  H29
CONECT      C17    3 C16  C18  H30
CONECT      C18    3 C17  C19  H31
CONECT      C19    3 C14  C18  H32
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 N6
CONECT      H5     1 N4
CONECT      H6     1 N5
CONECT      H7     1 N3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C2
CONECT      H15    1 N2
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C11
CONECT      H27    1 C11
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C19
END   
HET    A1L             67
HETNAM     A1L [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarba
HETNAM   2 A1L moyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]a
HETNAM   3 A1L mino]-2-oxidanylidene-ethyl]-diazonio-azanide
FORMUL      A1L    C24 H31 N9 O3

RESIDUE   A1O     50
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C6     4 C8   C14  H3   H4
CONECT      C7     3 C2   C5   H5
CONECT      C8     4 C6   N2   H6   H7
CONECT      C9     4 C2   C12  H8   H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  C19  C20
CONECT      C12    4 C9   C13  H11  H12
CONECT      C13    3 C12  N2   O2
CONECT      C14    4 C6   H13  H14  H15
CONECT      C15    4 C16  S1   H16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H18
CONECT      C18    3 C10  C16  H19
CONECT      C19    3 C11  C17  H20
CONECT      N1     3 C5   S1   H21
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      C20    4 C11  H22  H23  H24
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 N1
CONECT      H22    1 C20
CONECT      H23    1 C20
CONECT      H24    1 C20
END   
HET    A1O             50
HETSYN     A1O 1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydro
HETSYN   2 A1O quinolin-6-yl)methanesulfonamide
HETNAM     A1O Quinabactin
FORMUL      A1O    C20 H24 N2 O3 S1

RESIDUE   A1P     35
CONECT      P      4 O1P  O2P  O5'  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      HP1    1 P
END   
HET    A1P             35
HETNAM     A1P 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO
HETNAM   2 A1P -PENTOFURANOSYL}-9H-PURIN-2-AMINE
FORMUL      A1P    C10 H14 N5 O5 P1

RESIDUE   A1Q     31
CONECT      C1     4 O1   C2   O5   H1
CONECT      O7     2 C7   H7
CONECT      O1     2 C1   C8
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HC
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   H4O
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HA
CONECT      C7     4 O7   C6  H71C H72C
CONECT      C8     4 O1  H81C H82C H83C
CONECT      H7     1 O7
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H6     1 C6
CONECT      HA     1 O6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H4O    1 O4
END   
HET    A1Q             31
HETSYN     A1Q ALPHA-METHYL HEPTOPYRANOSE
HETNAM     A1Q methyl L-glycero-alpha-D-manno-heptopyranoside
FORMUL      A1Q    C8 H16 O7

RESIDUE   A1R     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5N
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O5N    2 PB   C5N
CONECT      C5N    4 O5N  C4N H5N1 H5N2
CONECT      N4N    3 C1N  C4N HN4N
CONECT      C1N    4 N4N  C2N H1N1 H1N2
CONECT      O2N    2 C2N HO2N
CONECT      C2N    4 C1N  O2N  C3N  H2N
CONECT      O3N    2 C3N HO3N
CONECT      C3N    4 C2N  O3N  C4N  H3N
CONECT      C4N    4 C5N  N4N  C3N  H4N
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     HN4N    1 N4N
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     HO2N    1 O2N
CONECT      H2N    1 C2N
CONECT     HO3N    1 O3N
CONECT      H3N    1 C3N
CONECT      H4N    1 C4N
END   
HET    A1R             59
HETNAM     A1R 5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-
HETNAM   2 A1R YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]
HETNAM   3 A1R ADENOSINE
FORMUL      A1R    C15 H24 N6 O12 P2

RESIDUE   A1T     97
CONECT      O25    1 C23
CONECT      C23    3 O25  C26  N22
CONECT      C26    3 C23  C30  N29
CONECT      C30    3 C26  C34  H30
CONECT      C34    3 C30  C36  H34
CONECT      C36    3 C34  C38  C33
CONECT      C38    4 C36  C40 H381 H382
CONECT      C40    4 C38  C43 H401 H402
CONECT      C43    4 C40  C46 H431 H432
CONECT      C46    4 C43  C48 H461 H462
CONECT      C48    4 C46 H481 H482 H483
CONECT      C33    3 C36  N29  H33
CONECT      N29    2 C26  C33
CONECT      N22    3 C23  C24  C21
CONECT      C24    4 N22  C28  C27  H24
CONECT      C28    4 C24  C32 H281 H282
CONECT      C32    4 C28  N35 H321 H322
CONECT      N35    3 C32  C37  C31
CONECT      C37    4 N35  C39 H371 H372
CONECT      C39    3 C37  C42  N41
CONECT      C42    3 C39  C45  H42
CONECT      C45    3 C42  C47  H45
CONECT      C47    3 C45  C44  H47
CONECT      C44    3 C47  N41  H44
CONECT      N41    2 C39  C44
CONECT      C31    4 N35  C27 H311 H312
CONECT      C27    4 C24  C31 H271 H272
CONECT      C21    4 N22  C20 H211 H212
CONECT      C20    3 C21  C18  C19
CONECT      C18    3 C20  C16  H18
CONECT      C16    3 C18  C15  H16
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C16  C17  C14
CONECT      C14    3 C15  C11  C12
CONECT      C11    3 C14  C7   H11
CONECT      C7     3 C11  C4   H7
CONECT      C12    3 C14  C8   H12
CONECT      C8     3 C12  C4   H8
CONECT      C4     3 C7   C8   C2
CONECT      C2     3 C4   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   C5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C10    4 C6   C13 H101 H102
CONECT      C13    4 C10  C9  H131 H132
CONECT      C9     4 C13  C5   H91  H92
CONECT      C5     4 N3   C9   H51  H52
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H44    1 C44
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    A1T             97
HETNAM     A1T 5-PENTYL-N-{[4'-(PIPERIDIN-1-YLCARBONYL)BIPHENYL-4-YL]M
HETNAM   2 A1T ETHYL}-N-[1-(PYRIDIN-2-YLMETHYL)PIPERIDIN-4-YL]PYRIDINE
HETNAM   3 A1T -2-CARBOXAMIDE
FORMUL      A1T    C41 H49 N5 O2

RESIDUE   A1X     36
CONECT      OAE    1 CAD
CONECT      CAD    3 OAE  OAC  CAF
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CAA  HAB HABA
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAF    4 CAD  OAJ  CAG  HAF
CONECT      OAJ    2 CAF HOAJ
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    3 CAG  OAI  NAK
CONECT      OAI    1 CAH
CONECT      NAK    3 CAH  NAL  CAN
CONECT      NAL    3 NAK HNAL HNAA
CONECT      CAN    4 NAK  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  CAM  HAO
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAM    4 CAO  HAM HAMA HAMB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HOAJ    1 OAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAL    1 NAL
CONECT     HNAA    1 NAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
END   
HET    A1X             36
HETNAM     A1X ethyl (2S)-2-hydroxy-4-[1-(2-methylpropyl)hydrazino]-4-
HETNAM   2 A1X oxobutanoate
FORMUL      A1X    C10 H20 N2 O4

RESIDUE   A20     17
CONECT      OAD    1 SAH
CONECT      SAH    4 OAD  OAB  OAC  CAG
CONECT      OAB    1 SAH
CONECT      OAC    2 SAH  H10
CONECT      CAG    4 SAH  CAF  H1   H2
CONECT      CAF    4 CAG  CAE  H3   H4
CONECT      CAE    4 CAF  NAA  H5   H6
CONECT      NAA    3 CAE  H7   H8
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 NAA
CONECT      H8     1 NAA
CONECT      H10    1 OAC
END   
HET    A20             17
HETNAM     A20 3-aminopropane-1-sulfonic acid
FORMUL      A20    C3 H9 N1 O3 S1

RESIDUE   A21     33
CONECT      F3     1 C2
CONECT      C2     4 F3   F4   F1   C8
CONECT      F4     1 C2
CONECT      F1     1 C2
CONECT      C8     4 C2   C13  C4   S1
CONECT      C13    3 C8   O2   N2
CONECT      O2     1 C13
CONECT      N2     2 C13  C11
CONECT      C4     4 C8   H4   H4A  H4B
CONECT      S1     2 C8   C11
CONECT      C11    3 N2   S1   N3
CONECT      N3     3 C11  C1   H12
CONECT      C1     4 N3   C3   C6   H1
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C6     3 C1   C18  C22
CONECT      C18    3 C6   F2   C19
CONECT      F2     1 C18
CONECT      C22    3 C6   C21  H22
CONECT      C21    3 C22  C9   H21
CONECT      C9     3 C21  C19  H9
CONECT      C19    3 C18  C9   H19
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H12    1 N3
END   
HET    A21             33
HETNAM     A21 (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5
HETNAM   2 A21 -(trifluoromethyl)-1,3-thiazol-4(5H)-one
FORMUL      A21    C13 H12 F4 N2 O1 S1

RESIDUE   A22     76
CONECT      P2D    4 O11  O12  O13  O2D
CONECT      O11    2 P2D H1PA
CONECT      O12    2 P2D H2PA
CONECT      O13    1 P2D
CONECT      P1A    4 O14  O15  O5D  O18
CONECT      O14    2 P1A H5PA
CONECT      O15    1 P1A
CONECT      O5D    2 P1A  C5D
CONECT      C5D    4 O5D  C4D  HD1  HD2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3CA
CONECT      O3D    2 C3D H3OA
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 P2D  C2D
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      P1B    4 O16  O17  O18  O5E
CONECT      O16    2 P1B H1PB
CONECT      O17    1 P1B
CONECT      O18    2 P1A  P1B
CONECT      O5E    2 P1B  C5E
CONECT      C5E    4 O5E  C4E  HE1  HE2
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E H3CB
CONECT      O3E    2 C3E H3OB
CONECT      C2E    4 C3E  O2E  C1E H2CB
CONECT      O2E    2 C2E H2OB
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H6B1 H6B2
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     H1PA    1 O11
xxCONECT     H2PA    1 O12
xxCONECT     H5PA    1 O14
CONECT      HD1    1 C5D
CONECT      HD2    1 C5D
CONECT      H4D    1 C4D
CONECT     H3CA    1 C3D
CONECT     H3OA    1 O3D
CONECT      H2D    1 C2D
CONECT      H1D    1 C1D
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
xxCONECT     H1PB    1 O16
CONECT      HE1    1 C5E
CONECT      HE2    1 C5E
CONECT      H4E    1 C4E
CONECT     H3CB    1 C3E
CONECT     H3OB    1 O3E
CONECT     H2CB    1 C2E
CONECT     H2OB    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT     H6B1    1 N6B
CONECT     H6B2    1 N6B
CONECT      H2B    1 C2B
END   
HET    A22             76
HETSYN     A22 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE
HETNAM     A22 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 A22 ETRAHYDROFURAN-2-YL]METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H
HETNAM   3 A22 -PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-
HETNAM   4 A22 2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      A22    C20 H27 N10 O16 P3

RESIDUE   A23     39
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A23             39
HETNAM     A23 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      A23    C10 H13 N5 O9 P2

RESIDUE   A24     59
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C8' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 N2'  C7B H8'1 H8'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
END   
HET    A24             59
HETSYN     A24 BMSC-0011
HETNAM     A24 (3-NITRO-5-(2-MORPHOLIN-4-YL-ETHYLAMINOCARBONYL)PHENYL)
HETNAM   2 A24 -GALACTOPYRANOSIDE
FORMUL      A24    C19 H27 N3 O10

RESIDUE   A25     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C5
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   C23  H91  H92
CONECT      N10    3 C3   C11  H10
CONECT      C11    3 N10  N12  O13
CONECT      N12    3 C11  C14  H12
CONECT      O13    1 C11
CONECT      C14    3 N12  N15  C19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  O20
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H19
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  C24 H221 H222
CONECT      C23    4 C9   C24 H231 H232
CONECT      C24    4 C22  C23 H241 H242
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
END   
HET    A25             41
HETSYN     A25 7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1
HETSYN   2 A25 .0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE
HETNAM     A25 18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,1
HETNAM   2 A25 5,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE
FORMUL      A25    C16 H17 Cl1 N4 O3

RESIDUE   A26     28
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N15
CONECT      C11    4 C3   F12  F13  F14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C6   C16 HN11
CONECT      C16    3 N15  C17  O25
CONECT      C17    3 C16  C18  C19
CONECT      C18    2 C17  N26
CONECT      C19    3 C17  O20  C21
CONECT      O20    2 C19 HO20
CONECT      C21    4 C19 H211 H212 H213
CONECT      O25    1 C16
CONECT      N26    1 C18
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN11    1 N15
CONECT     HO20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    A26             28
HETSYN     A26 ANTIPROLIFERATIVE AGENT A771726
HETNAM     A26 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but
HETNAM   2 A26 -2-enamide
FORMUL      A26    C12 H9 F3 N2 O2

RESIDUE   A27     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N31
CONECT      C16    3 C15  C17  C33
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C13  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O30
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O30    2 C23 HO30
CONECT      N31    3 C15  N32 HN31
CONECT      N32    2 N31  C33
CONECT      C33    3 C16  N32  N34
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  C36  O46
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C40  H37 H37A
CONECT      C40    4 C37  H40 H40A H40B
CONECT      O46    1 C35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO30    1 O30
CONECT     HN34    1 N34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT     HN31    1 N31
END   
HET    A27             49
HETNAM     A27 N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanam
HETNAM   2 A27 ide
FORMUL      A27    C23 H21 N3 O2

RESIDUE   A28     38
CONECT      C1     3 C2   C4   C10
CONECT      C2     3 C1   C3   F16
CONECT      C3     3 C2   C9   F17
CONECT      C4     3 C1   C8   H4
CONECT      N5     3 N6   C9   HN5
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   N18
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C3   N5   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      F16    1 C2
CONECT      F17    1 C3
CONECT      N18    3 C7   C19 HN18
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  C22  H20 H20A
CONECT      O21    1 C19
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HN5    1 N5
END   
HET    A28             38
HETNAM     A28 N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
FORMUL      A28    C17 H15 F2 N3 O1

RESIDUE   A29     18
CONECT      C8     3 O1   O2   C7
CONECT      O1     1 C8
CONECT      O2     2 C8   H2
CONECT      C7     3 C8   C1   O7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3     2 C3   H3
CONECT      O7     1 C7
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      H5     1 C5
END   
HET    A29             18
HETNAM     A29 2-(3-HYDROXYPHENYL)-2-OXO-ETHANOIC ACID
FORMUL      A29    C8 H6 O4

RESIDUE   A2C     46
CONECT      NAA    3 CAB HNAA HNAB
CONECT      CAB    3 NAA  CAC  NAK
CONECT      CAC    3 CAB  CAD  CAL
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAN  HAE
CONECT      CAF    3 CAG  CAQ  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAS
CONECT      CAI    3 CAH  NAJ  NAT
CONECT      NAJ    2 CAI HNAJ
CONECT      NAK    2 CAB HNAK
CONECT      CAL    3 CAC  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAU
CONECT      CAN    3 CAE  CAM  OAO
CONECT      OAO    2 CAN HOAO
CONECT      OAP    2 CAQ HOAP
CONECT      CAQ    3 CAF  OAP  CAR
CONECT      CAR    3 CAQ  CAS  CAZ
CONECT      CAS    3 CAH  CAR  HAS
CONECT      NAT    3 CAI HNAT HNAC
CONECT      CAU    3 CAM  NAV  HAU
CONECT      NAV    2 CAU  CAW
CONECT      CAW    4 NAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    2 CAX  CAZ
CONECT      CAZ    3 CAR  NAY  HAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HOAO    1 OAO
CONECT     HOAP    1 OAP
CONECT      HAS    1 CAS
CONECT     HNAT    1 NAT
CONECT     HNAC    1 NAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    A2C             46
HETNAM     A2C 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hy
HETNAM   2 A2C droxybenzenecarboximidamide)
FORMUL      A2C    C18 H20 N6 O2

RESIDUE   A2D     71
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5E
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D  HD1  HD2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3CA
CONECT      O3D    2 C3D H3OA
CONECT      C2D    4 C3D  O2D  C1D H2CA
CONECT      O2D    2 C2D H2OA
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5E    2 PB   C5E
CONECT      C5E    4 O5E  C4E  HE1  HE2
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E H3CB
CONECT      O3E    2 C3E H3OB
CONECT      C2E    4 C3E  O2E  C1E H2CB
CONECT      O2E    2 C2E H2OB
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H6B1 H6B2
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT      HD1    1 C5D
CONECT      HD2    1 C5D
CONECT      H4D    1 C4D
CONECT     H3CA    1 C3D
CONECT     H3OA    1 O3D
CONECT     H2CA    1 C2D
CONECT     H2OA    1 O2D
CONECT      H1D    1 C1D
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      HE1    1 C5E
CONECT      HE2    1 C5E
CONECT      H4E    1 C4E
CONECT     H3CB    1 C3E
CONECT     H3OB    1 O3E
CONECT     H2CB    1 C2E
CONECT     H2OB    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT     H6B1    1 N6B
CONECT     H6B2    1 N6B
CONECT      H2B    1 C2B
END   
HET    A2D             71
HETSYN     A2D BIS(ADENOSINE)-5'-DIPHOSPHATE
HETNAM     A2D BIS{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDR
HETNAM   2 A2D OXYTETRAHYDROFURAN-2-YL]METHYL} DIHYDROGEN DIPHOSPHATE
FORMUL      A2D    C20 H26 N10 O13 P2

RESIDUE   A2E     81
CONECT      O11    1 C9
CONECT      C9     3 O11  C8   N10
CONECT      C8     3 C9   C7   H8
CONECT      N10    3 C9   C5   H10
CONECT      C5     3 N10  C6   C4
CONECT      C6     4 C5   C1   H61  H62
CONECT      C4     3 C5   C7   C3
CONECT      C7     3 C8   C4   H7
CONECT      C3     4 C4   C2   N12  H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   H11 H12A
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C30  C26
CONECT      C30    4 C25  C31 H301 H302
CONECT      C26    3 C25  C33  N27
CONECT      C33    4 C26  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C30  C32 H311 H312
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C34  C29
CONECT      C34    3 C28  C35  H34
CONECT      C29    3 C24  C28  C37
CONECT      C37    3 C29  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    A2E             81
HETSYN     A2E (S)-N-9 -(1 ,2 ,3 ,4 -TETRAHYDROACRIDINYL)-N'-5 -[5 ,6 
HETSYN   2 A2E ,7 ,8 -TETRAHYDRO-2'(1'H)-QUINOLINONYL]-1,10-DIAMINODEC
HETSYN   3 A2E ANE; (S)-TACRINE(10)-HUPYRIDONE
HETNAM     A2E (5S)-5-{[10-(1,2,3,4-TETRAHYDROACRIDIN-9-YLAMINO)DECYL]
HETNAM   2 A2E AMINO}-5,6,7,8-TETRAHYDROQUINOLIN-2(1H)-ONE
FORMUL      A2E    C32 H44 N4 O1

RESIDUE   A2F     15
CONECT      F      1 C2
CONECT      C2     3 F    N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN7    1 N7
END   
HET    A2F             15
HETSYN     A2F 2-fluoro-7H-purin-6-amine
HETNAM     A2F 2-fluoroadenine
FORMUL      A2F    C5 H4 F1 N5

RESIDUE   A2G     30
CONECT      O      2 C1   C5
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O    C4   C6   H5
CONECT      C6     4 C5   O6   H6   H14
CONECT      O6     2 C6   H15
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H14    1 C6
CONECT      H15    1 O6
END   
HET    A2G             30
HETNAM     A2G N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE
FORMUL      A2G    C8 H15 N1 O6

RESIDUE   A2K     75
CONECT      O33    1 C1
CONECT      C1     3 O33  C4   C3
CONECT      C4     3 C1   C20  H4
CONECT      C20    3 C4   C6   C19
CONECT      C6     4 C20  C7  H61C H62C
CONECT      C19    3 C20  C5   C8
CONECT      C5     4 C19  C3  H51C H52C
CONECT      C3     4 C1   C5  H31C H32C
CONECT      C8     3 C19  C11  C9
CONECT      C11    4 C8   C10  C21  H11
CONECT      C10    4 C11  C12 H101 H102
CONECT      C12    4 C10  C16  C13  C15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C13    4 C12  C14  C9   H13
CONECT      C14    4 C13  C2  H141 H142
CONECT      C9     4 C8   C13  C7   H9
CONECT      C7     4 C6   C9  H71C H72C
CONECT      C15    4 C12  C22  C2   H15
CONECT      C22    3 C15  O24  C23
CONECT      O24    1 C22
CONECT      C23    4 C22  C31  C30  H23
CONECT      C31    4 C23  C30 H311 H312
CONECT      C30    4 C23  C31 H301 H302
CONECT      C2     4 C14  C15  C39  H2
CONECT      C39    3 C2   C40  H39
CONECT      C40    3 C39 H401 H402
CONECT      C21    3 C11  C29  C25
CONECT      C29    3 C21  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  C32
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C21  C26  H25
CONECT      C32    3 C27  C38  C34
CONECT      C38    3 C32  N37  H38
CONECT      N37    2 C38  C36
CONECT      C36    3 N37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C32  C35  H34
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H2     1 C2
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H35    1 C35
END   
HET    A2K             75
HETNAM     A2K (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethe
HETNAM   2 A2K nyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,1
HETNAM   3 A2K 4,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
FORMUL      A2K    C35 H37 N1 O2

RESIDUE   A2L     47
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    A2L             47
HETNAM     A2L 3'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A2L    C13 H20 N5 O8 P1

RESIDUE   A2M     40
CONECT      P      4 OP1  OP3  O5'  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      CM'    4 O2' HM'1 HM'2 HM'3
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      OP2    2 P   HOP2
xxCONECT     HOP2    1 OP2
END   
HET    A2M             40
HETNAM     A2M 2'-O-methyladenosine 5'-(dihydrogen phosphate)
FORMUL      A2M    C11 H16 N5 O7 P1

RESIDUE   A2N     65
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PBL
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      OAC    1 CAY
CONECT      OAD    2 PBL HOAD
CONECT      OAE    1 PBM
CONECT      OAF    2 CBC HOAF
CONECT      OAI    2 CBF HOAI
CONECT      OAJ    1 PBL
CONECT      OAK    2 PBM HOAK
CONECT      CAO    4 OAU  CBH  HAO HAOA
CONECT      NAS    3 CAY  CBI HNAS
CONECT      OAU    2 CAO  PBM
CONECT      OAV    2 CBC  CBH
CONECT      OAX    2 PBL  PBM
CONECT      CAY    3 CAA  OAC  NAS
CONECT      CBC    4 OAF  OAV  CBI  HBC
CONECT      CBF    4 OAI  CBH  CBI  HBF
CONECT      CBH    4 CAO  OAV  CBF  HBH
CONECT      CBI    4 NAS  CBC  CBF  HBI
CONECT      PBL    4 O5'  OAD  OAJ  OAX
CONECT      PBM    4 OAE  OAK  OAU  OAX
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT     HOAI    1 OAI
xxCONECT     HOAK    1 OAK
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBC    1 CBC
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    A2N             65
HETSYN     A2N 2'-N-Acetyl ADP ribose
HETNAM     A2N [(2R,3S,4R,5R)-4-(acetylamino)-3,5-dihydroxytetrahydrof
HETNAM   2 A2N uran-2-yl]methyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y
HETNAM   3 A2N l)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen 
HETNAM   4 A2N diphosphate
FORMUL      A2N    C17 H26 N6 O14 P2

RESIDUE   A2O     47
CONECT      C1     3 C2   C3   N2
CONECT      C2     3 C1   C7   C9
CONECT      C3     3 C1   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C7   N1
CONECT      C6     4 C8   C14  H3   H4
CONECT      C7     3 C2   C5   H5
CONECT      C8     4 C6   N2   H6   H7
CONECT      C9     4 C2   C12  H8   H9
CONECT      C10    3 C11  C18  H10
CONECT      C11    3 C10  C19  H11
CONECT      C12    4 C9   C13  H12  H13
CONECT      C13    3 C12  N2   O2
CONECT      C14    4 C6   H14  H15  H16
CONECT      C15    4 C16  S1   H17  H18
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H19
CONECT      C18    3 C10  C16  H20
CONECT      C19    3 C11  C17  H21
CONECT      N1     3 C5   S1   H22
CONECT      N2     3 C1   C8   C13
CONECT      O1     1 S1
CONECT      O2     1 C13
CONECT      O3     1 S1
CONECT      S1     4 C15  N1   O1   O3
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 N1
END   
HET    A2O             47
HETNAM     A2O N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-ph
HETNAM   2 A2O enylmethanesulfonamide
FORMUL      A2O    C19 H22 N2 O3 S1

RESIDUE   A2P     42
CONECT      P1     4 O1P  O2P  O3P  O2'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P1   C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A2P             42
HETNAM     A2P ADENOSINE-2'-5'-DIPHOSPHATE
FORMUL      A2P    C10 H15 N5 O10 P2

RESIDUE   A2R     64
CONECT      OP3    2 P2' HOP3
CONECT      P2'    4 OP3  OP1  OP2  O2'
CONECT      OP1    2 P2' HOP1
CONECT      OP2    1 P2'
CONECT      O2'    2 P2'  C2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    P1
CONECT      P1     4 O3   O11  O12 O15'
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT     O15'    2 P1  C15'
CONECT     C15'    4O15' C14' H5'3 H5'4
CONECT     C14'    4C15' C13' O14' H14'
CONECT     C13'    4C14' O13' C12' H13'
CONECT     O13'    2C13' H16'
CONECT     C12'    4C13' O12' C11' H12'
CONECT     O12'    2C12' H15'
CONECT     C11'    4C12' O14' O11' H11'
CONECT     O14'    2C14' C11'
CONECT     O11'    2C11' H17'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO2    1 O2
xxCONECT     HO11    1 O11
CONECT     H5'3    1C15'
CONECT     H5'4    1C15'
CONECT     H14'    1C14'
CONECT     H13'    1C13'
CONECT     H16'    1O13'
CONECT     H12'    1C12'
CONECT     H15'    1O12'
CONECT     H11'    1C11'
CONECT     H17'    1O11'
END   
HET    A2R             64
HETNAM     A2R [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P
HETNAM   2 A2R HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R,5R)-
HETNAM   3 A2R 3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN 
HETNAM   4 A2R DIPHOSPHATE
FORMUL      A2R    C15 H24 N5 O17 P3

RESIDUE   A2T     88
CONECT      O22    1 C20
CONECT      C20    3 O22  C23  N19
CONECT      C23    3 C20  C27  C26
CONECT      C27    3 C23  C31  H27
CONECT      C31    3 C27  C33  H31
CONECT      C33    3 C31  C35  C30
CONECT      C35    4 C33  C37 H351 H352
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      C30    3 C33  C26  H30
CONECT      C26    3 C23  C30  H26
CONECT      N19    3 C20  C21  C18
CONECT      C21    4 N19  C25  C24  H21
CONECT      C25    4 C21  C29 H251 H252
CONECT      C29    4 C25  N32 H291 H292
CONECT      N32    3 C29  C34  C28
CONECT      C34    4 N32  C36 H341 H342
CONECT      C36    4 C34  C38 H361 H362
CONECT      C38    4 C36  C41  C40  H38
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C28    4 N32  C24 H281 H282
CONECT      C24    4 C21  C28 H241 H242
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    3 C18  C15  C16
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C15  C12  H13
CONECT      C16    3 C17  C14  H16
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  N44
CONECT      N44    3 C12  C45  C4
CONECT      C45    4 N44 H451 H452 H453
CONECT      C4     3 N44  C2   C8
CONECT      C2     3 C4   C3   H2
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   N6   H9
CONECT      N6     2 C9   C3
CONECT      C3     3 C2   N6   H3
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 C3
END   
HET    A2T             88
HETNAM     A2T N-[1-(3-METHYLBUTYL)PIPERIDIN-4-YL]-N-{4-[METHYL(PYRIDI
HETNAM   2 A2T N-4-YL)AMINO]BENZYL}-4-PENTYLBENZAMIDE
FORMUL      A2T    C35 H48 N4 O1

RESIDUE   A2Y     45
CONECT      O      2 N1   C11
CONECT      S      2 C1   C12
CONECT      C1     3 S    C2   H1
CONECT      N1     2 O    C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     4 C5   C10 H1N2 H2N2
CONECT      C3     3 C2   C12  H3
CONECT      C4     3 C9   C11  H44
CONECT      C5     4 N2   C9   H15  H25
CONECT      C9     3 N1   C4   C5
CONECT      C10    4 N2   C61  C62  C63
CONECT      C11    3 O    C4   C12
CONECT      C12    3 S    C3   C11
CONECT      C61    4 C10  C71 H161 H261
CONECT      C62    4 C10  C72 H362 H462
CONECT      C63    4 C10  C73 H563 H663
CONECT      C71    4 C61  C81  C83 H171
CONECT      C72    4 C62  C81  C82 H272
CONECT      C73    4 C63  C82  C83 H373
CONECT      C81    4 C71  C72 H181 H281
CONECT      C82    4 C72  C73 H382 H482
CONECT      C83    4 C71  C73 H583 H683
CONECT      H44    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT     H161    1 C61
CONECT     H261    1 C61
CONECT     H362    1 C62
CONECT     H462    1 C62
CONECT     H563    1 C63
CONECT     H663    1 C63
CONECT     H171    1 C71
CONECT     H272    1 C72
CONECT     H373    1 C73
CONECT     H181    1 C81
CONECT     H281    1 C81
CONECT     H382    1 C82
CONECT     H482    1 C82
CONECT     H583    1 C83
CONECT     H683    1 C83
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
END   
HET    A2Y             45
HETNAM     A2Y (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl
HETNAM   2 A2Y }tricyclo[3.3.1.1~3,7~]decan-1-aminium
FORMUL      A2Y    C18 H23 N2 O1 S1 1+

RESIDUE   A2Z     27
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C3   C8   C16
CONECT      O1     2 C5   C12
CONECT      C2     3 C1   C3   C10
CONECT      O2     2 C4   C12
CONECT      C3     3 N1   C2   C4
CONECT      O3     1 C8
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C8     3 N1   O3   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   C15
CONECT      C12    4 O1   O2   H12 H12A
CONECT      C15    4 C10  H15 H15A H15B
CONECT      C16    4 N1   H16 H16A H16B
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    A2Z             27
HETNAM     A2Z 6,9-dimethyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
FORMUL      A2Z    C12 H11 N1 O3

RESIDUE   A31    135
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   C10  H7   H7A
CONECT      C8     4 C3   C10  H8   H8A
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C7   C8   C9   H10
CONECT      C11    3 C1   N12  O13
CONECT      N12    3 C11  C14 HN12
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31 HN30
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  O34  H33 H33A
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  H35 H35A
CONECT      C36    4 C35  O37  H36 H36A
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    4 C38  O40  H39 H39A
CONECT      O40    2 C39  C41
CONECT      C41    4 O40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  N44  H43 H43A
CONECT      N44    3 C43  C45 HN44
CONECT      C45    3 N44  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  S52  C59  H51
CONECT      S52    2 C51  C53
CONECT      C53    4 S52  C54  H53 H53A
CONECT      C54    4 C53  N58  C59  H54
CONECT      N56    3 C57  C59 HN56
CONECT      C57    3 N56  N58  O59
CONECT      N58    3 C54  C57 HN58
CONECT      C59    4 C51  C54  N56  H59
CONECT      O59    1 C57
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN44    1 N44
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     HN56    1 N56
CONECT     HN58    1 N58
CONECT      H59    1 C59
END   
HET    A31            135
HETNAM     A31 N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4
HETNAM   2 A31 -d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-
HETNAM   3 A31 (8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]
HETNAM   4 A31 amino}octyl)pentanediamide
FORMUL      A31    C44 H76 N6 O8 S1

RESIDUE   A32     62
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO1
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  N1'
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C3'  O1'  O2'
CONECT      O1'    1 N1'
CONECT      O2'    1 N1'
CONECT      C7'    3 C5'  O3'  N2'
CONECT      O3'    1 C7'
CONECT      N2'    3 C7'  C9' HN21
CONECT      O1B    2 C2B  C6B
CONECT      C2B    4 O1B  C3B H2A1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C3B  C5B  C7B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 O1B  C5B H6A1 H6'2
CONECT      C7B    4 N4'  C8' H7'1 H7'2
CONECT      C8'    4 C7B  C9' H8'1 H8'2
CONECT      C9'    4 N2'  C8' H9'1 H9'2
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O6
CONECT     H2'1    1 C2'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     HN21    1 N2'
CONECT     H2A1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6'2    1 C6B
CONECT     H7'1    1 C7B
CONECT     H7'2    1 C7B
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
END   
HET    A32             62
HETSYN     A32 BMSC-0010
HETNAM     A32 (3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL
HETNAM   2 A32 )-GALACTOPYRANOSIDE
FORMUL      A32    C20 H29 N3 O10

RESIDUE   A33     22
CONECT      C1     3 C2   O12  O11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C9   NZ
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O51  O52
CONECT      O92    1 C9
CONECT      C9     3 C3   O92  O91
CONECT      O91    2 C9   H91
CONECT      O12    1 C1
CONECT      O11    2 C1   H11
CONECT      NZ     3 C3   HZ1  HZ2
CONECT      O51    2 C5   H51
CONECT      O52    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H91    1 O91
CONECT      H11    1 O11
CONECT      H51    1 O51
END   
HET    A33             22
HETNAM     A33 2-(carboxymethyl)-D-aspartic acid
FORMUL      A33    C6 H9 N1 O6

RESIDUE   A34     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      C11    4 N6  H111 H112 H113
CONECT      N6     3 C6   C11  H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    A34             39
HETNAM     A34 N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A34    C11 H16 N5 O6 P1

RESIDUE   A35     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A35             41
HETNAM     A35 2-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A35    C11 H17 N6 O6 P1

RESIDUE   A36     40
CONECT      S      4 N1   O1   O2   C4
CONECT      N1     3 S    C11  H1
CONECT      O1     1 S
CONECT      C2     3 C3   C10  H2
CONECT      N2     3 C12  C13  C15
CONECT      O2     1 S
CONECT      C3     3 C2   C4   C7
CONECT      C4     4 S    C3  H41C H42C
CONECT      C6     4 C15 H61C H62C H63C
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  F01
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    4 N2   C14 H131 H132
CONECT      C15    4 N2   C6  H151 H152
CONECT      C14    4 C13 H141 H142 H143
CONECT      F01    1 C9
CONECT      H1     1 N1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H7     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    A36             40
HETNAM     A36 N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulf
HETNAM   2 A36 onamide
FORMUL      A36    C13 H21 F1 N2 O2 S1

RESIDUE   A37     29
CONECT      C      3 C2   C6   H
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S
CONECT      C6     3 C    C5   CL3
CONECT      S      4 C5   O    O9   N
CONECT      O      1 S
CONECT      O9     1 S
CONECT      N      3 S    C11  HN
CONECT      C11    3 N    N12  O20
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL1  C17
CONECT      CL1    1 C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  O20
CONECT      O20    2 C11  C19
CONECT      CL2    1 C3
CONECT      CL3    1 C6
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN     1 N
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    A37             29
HETNAM     A37 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESUL
HETNAM   2 A37 FONAMIDE
FORMUL      A37    C13 H7 Cl3 N2 O3 S1

RESIDUE   A38     37
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      1 C8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
END   
HET    A38             37
HETNAM     A38 8-OXY DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      A38    C10 H14 N5 O7 P1

RESIDUE   A39     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CH3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CH3    4 O2' HH31 HH32 HH33
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    A39             40
HETNAM     A39 2'-O-METHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A39    C11 H16 N5 O7 P1

RESIDUE   A3A     36
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C8A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 OP1  OP2  O6'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4'  H5' H5''
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 N9A  O5'  C2'  H1'
CONECT      O1     2 P    HO1
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
xxCONECT      HO1    1 O1
END   
HET    A3A             36
HETNAM     A3A 2'DEOXY-ALPHA-ANOMERIC-ADENOSINE-5'-PHOSPHATE
FORMUL      A3A    C10 H14 N5 O6 P1

RESIDUE   A3B     14
CONECT      CAA    3 CAE HAA1 HAA2
CONECT      CAE    3 CAA  CAG  HAE
CONECT      CAG    4 CAE  CAF  NAB  HAG
CONECT      CAF    3 CAG  OAD  OAC
CONECT      OAD    1 CAF
CONECT      OAC    1 CAF
CONECT      NAB    4 CAG HAB1 HAB2 HAB3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAB3    1 NAB
END   
HET    A3B             14
HETSYN     A3B 2-AMMONIOBUT-3-ENOATE, 2-AMINO-3-BUTENOATE
HETNAM     A3B D-VINYLGLYCINE
FORMUL      A3B    C4 H7 N1 O2

RESIDUE   A3C     66
CONECT      C01    4 O01  C02  H01 H01A
CONECT      O01    2 C01  P02
CONECT      C02    4 C01  N03  H02 H02A
CONECT      P02    4 O01  O03  O06  O07
CONECT      N03    3 C02  C11  C13
CONECT      O03    2 P02  P04
CONECT      P04    4 O03  O05  O08  O09
CONECT      O05    2 P04 HO05
CONECT      O06    1 P02
CONECT      O07    2 P02 HO07
CONECT      O08    1 P04
CONECT      O09    2 P04 HO09
CONECT      C11    4 N03  C12  H11 H11A
CONECT      C12    4 C11  C21  H12 H12A
CONECT      C13    4 N03  H13 H13A H13B
CONECT      C21    4 C12  C22  C30  H21
CONECT      C22    3 C21  C23  C31
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27  C32  C33
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C21  C25  C29  C34
CONECT      C31    3 C22  H31 H31A
CONECT      C32    4 C26  H32 H32A H32B
CONECT      C33    4 C26  H33 H33A H33B
CONECT      C34    4 C30  H34 H34A H34B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
xxCONECT     HO05    1 O05
xxCONECT     HO07    1 O07
xxCONECT     HO09    1 O09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    A3C             66
HETSYN     A3C 13-aza-13,14-dihydrocopalyl diphosphate
HETNAM     A3C 2-(methyl{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methyliden
HETNAM   2 A3C edecahydronaphthalen-1-yl]ethyl}amino)ethyl trihydrogen
HETNAM   3 A3C  diphosphate
FORMUL      A3C    C19 H37 N1 O7 P2

RESIDUE   A3D     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N H81N H82N H83N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H81N    1 C8N
CONECT     H82N    1 C8N
CONECT     H83N    1 C8N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    A3D             72
HETNAM     A3D 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
FORMUL      A3D    C22 H28 N6 O14 P2

RESIDUE   A3F     46
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      CAC    4 OAQ  HAC HACA HACB
CONECT      NAD    3 CAS HNAD HNAA
CONECT      OAE    2 CAR HOAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAR  HAG
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAI    3 NAN  CAU  HAI
CONECT      CAJ    3 CAR  CAT  HAJ
CONECT      CAK    3 CAV  CAW  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAU  CAY  HAM
CONECT      NAN    2 CAI  CAS
CONECT      OAO    2 CAA  CAW
CONECT      OAP    2 CAB  CAX
CONECT      OAQ    2 CAC  CAZ
CONECT      CAR    3 OAE  CAG  CAJ
CONECT      CAS    3 NAD  NAN  CAY
CONECT      CAT    3 CAH  CAJ  CAU
CONECT      CAU    3 CAI  CAM  CAT
CONECT      CAV    3 CAK  CAL  CAY
CONECT      CAW    3 CAK  OAO  CAZ
CONECT      CAX    3 CAL  OAP  CAZ
CONECT      CAY    3 CAM  CAS  CAV
CONECT      CAZ    3 OAQ  CAW  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    A3F             46
HETNAM     A3F 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]pheno
HETNAM   2 A3F l
FORMUL      A3F    C20 H20 N2 O4

RESIDUE   A3G     40
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    C3'  HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    HA   HAA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 N8   C2'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    A3G             40
HETNAM     A3G 3'-deoxy-3'-(glycylamino)adenosine
FORMUL      A3G    C12 H17 N7 O4

RESIDUE   A3M     30
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   C14
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C14    3 N3   C15  O18
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    4 C15  C17  C26  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      O18    1 C14
CONECT      N19    3 C15 H191 H192
CONECT      C26    4 C16 H261 H262 H263
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    A3M             30
HETNAM     A3M 2-AMINO-3-METHYL-1-PYRROLIDIN-1-YL-BUTAN-1-ONE
FORMUL      A3M    C9 H18 N2 O1

RESIDUE   A3N     38
CONECT      C13    2 C12  H1
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N5   H2   H3
CONECT      N5     3 C11  C10  H4
CONECT      C10    4 N5   C9   H6   H7
CONECT      C9     4 C10  O1   C8   H8
CONECT      O1     2 C9   C6
CONECT      C8     4 C9   O2   C7   H9
CONECT      O2     2 C8   H10
CONECT      C7     4 C8   O3   C6   H11
CONECT      O3     2 C7   H12
CONECT      C6     4 O1   C7   N3   H13
CONECT      N3     3 C6   C5   C3
CONECT      C5     3 N3   N4   H14
CONECT      N4     2 C5   C2
CONECT      C2     3 N4   C3   C1
CONECT      C3     3 N3   C2   N2
CONECT      N2     2 C3   C4
CONECT      C4     3 N2   N1   H15
CONECT      N1     2 C4   C1
CONECT      C1     3 C2   N1   N6
CONECT      N6     3 C1   H16  H17
CONECT      H1     1 C13
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N5
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 O2
CONECT      H11    1 C7
CONECT      H12    1 O3
CONECT      H13    1 C6
CONECT      H14    1 C5
CONECT      H15    1 C4
CONECT      H16    1 N6
CONECT      H17    1 N6
END   
HET    A3N             38
HETNAM     A3N 5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
FORMUL      A3N    C13 H16 N6 O3

RESIDUE   A3P     42
CONECT      P1     4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    A3P             42
HETNAM     A3P ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      A3P    C10 H15 N5 O10 P2

RESIDUE   A3S     44
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N8   H3'
CONECT      N8     3 C3'  C    HN8
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      3 N8   CA   O
CONECT      O      1 C
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      HN8    1 N8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
END   
HET    A3S             44
HETSYN     A3S N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
HETNAM     A3S SERINE-3'-AMINOADENOSINE
FORMUL      A3S    C13 H19 N7 O5

RESIDUE   A3T     47
CONECT      C      3 O    N8   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N8     3 C    C3'  HN8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   CG2  HB
CONECT      OG     2 CB   HOG
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 N8   C2'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOG    1 OG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    A3T             47
HETNAM     A3T 3'-deoxy-3'-(L-threonylamino)adenosine
FORMUL      A3T    C14 H21 N7 O5

RESIDUE   A40     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   CH2  H2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  H6N1 H6N2
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      O3P    2 P    H3P
CONECT      CH2    4 N2  HH21 HH22 HH23
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
xxCONECT      H3P    1 O3P
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    A40             41
HETNAM     A40 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A40    C11 H17 N6 O6 P1

RESIDUE   A41     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C4   N8   O9   O10
CONECT      N8     3 S7   C11  HN8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    4 C14 H201 H202 H203
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 O18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    A41             33
HETNAM     A41 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
FORMUL      A41    C14 H13 N1 O4 S1

RESIDUE   A42     35
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     2 C1   N8
CONECT      N8     1 C7
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      O21    2 C16  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      CL1    1 C15
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    A42             35
HETNAM     A42 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL
HETNAM   2 A42 )UREA
FORMUL      A42    C14 H12 Cl1 N5 O3

RESIDUE   A43     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  N    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C3'  HN1  HN2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    A43             37
HETNAM     A43 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
FORMUL      A43    C10 H15 N6 O5 P1

RESIDUE   A44     47
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O2'  CB' HCA2 HCA1
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      OC'    2 CD'  CB'
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     HCA2    1 CA'
CONECT     HCA1    1 CA'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
xxCONECT     HOP3    1 OP3
END   
HET    A44             47
HETNAM     A44 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A44    C13 H20 N5 O8 P1

RESIDUE   A45     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO5    1 O5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 O19
END   
HET    A45             28
HETNAM     A45 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 A45 YL)-BENZOIC ACID
FORMUL      A45    C11 H8 N6 O3

RESIDUE   A46     38
CONECT      C4     3 N1   C2   C10
CONECT      N1     3 C4   C6   HN1
CONECT      C6     3 N1   C7   O1
CONECT      C7     3 C6   N2   C8
CONECT      O1     1 C6
CONECT      N2     3 C7   C11  HN2
CONECT      C8     3 C7   C12  H8
CONECT      C11    3 N2   C12  C13
CONECT      C12    3 C8   C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  CL1
CONECT      CL1    1 C16
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   C9   C3
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C3     4 C5   C17  O2   H3
CONECT      C17    4 C3   O3   H17 H17A
CONECT      O2     2 C3   HO2
CONECT      O3     2 C17  HO3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    A46             38
HETNAM     A46 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indol
HETNAM   2 A46 e-2-carboxamide
FORMUL      A46    C17 H15 Cl1 N2 O3

RESIDUE   A47     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   O1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O1     2 N6   C1
CONECT      C1     4 O1  H1C1 H1C2 H1C3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    A47             40
HETNAM     A47 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
FORMUL      A47    C11 H16 N5 O7 P1

RESIDUE   A48     61
CONECT      CAD    4 CAE HAD1 HAD2 HAD3
CONECT      CAE    3 CAD  CAA  CAH
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  CAF
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAF    3 CAB  CAI  HAF
CONECT      CAI    3 CAF  CAJ  CAH
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAH    3 CAE  CAI  B
CONECT      B      3 CAH  N    CAM
CONECT      N      3 B    CAW  CAP
CONECT      CAW    4 N    CBD HAW1 HAW2
CONECT      CBD    4 CAW  FBF  FBE  FBC
CONECT      FBF    1 CBD
CONECT      FBE    1 CBD
CONECT      FBC    1 CBD
CONECT      CAP    3 N    CAQ  CAX
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAZ  HAR
CONECT      CAZ    3 CAR  OBA  CAY
CONECT      OBA    2 CAZ HOBA
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAX    3 CAP  CAY  HAX
CONECT      CAM    3 B    CAL  CAV
CONECT      CAL    3 CAM  CAG  CAK
CONECT      CAG    4 CAL HAG1 HAG2 HAG3
CONECT      CAK    3 CAL  CAT  HAK
CONECT      CAT    3 CAK  CAS  CAU
CONECT      CAS    4 CAT HAS1 HAS2 HAS3
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAM  CAU  CBB
CONECT      CBB    4 CAV HBB1 HBB2 HBB3
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAA    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HOBA    1 OBA
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HAK    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAU    1 CAU
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
END   
HET    A48             61
HETSYN     A48 (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORA
HETSYN   2 A48 NE
HETNAM     A48 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL
FORMUL      A48    C26 H29 B1 F3 N1 O1

RESIDUE   A49     62
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C31
CONECT      N1     3 C13  HN1 HN1A
CONECT      C31    4 C13  C10  C12  C26
CONECT      C10    4 C31  C12  H10 H10A
CONECT      C12    4 C31  C10  H12 H12A
CONECT      C26    4 C31  N2   H26 H26A
CONECT      N2     3 C26  C17  C19
CONECT      C17    4 N2   C16  H17 H17A
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C19    4 N2   C20  H19 H19A
CONECT      C20    4 C19  C14  H20 H20A
CONECT      C14    4 C16  C20  N12  H14
CONECT      N12    3 C14  C15  C11
CONECT      C15    4 N12  C25  C24  H15
CONECT      C25    4 C15  C24  H25 H25A
CONECT      C24    4 C15  C25  H24 H24A
CONECT      C11    3 N12  O13  C4
CONECT      O13    1 C11
CONECT      C4     3 C11  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   C9   O10  C8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      O10    2 C7  HO10
CONECT      C8     4 C7   F23  F21  F22
CONECT      F23    1 C8
CONECT      F21    1 C8
CONECT      F22    1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HO10    1 O10
END   
HET    A49             62
HETNAM     A49 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-
HETNAM   2 A49 cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyle
HETNAM   3 A49 thyl]benzamide
FORMUL      A49    C23 H30 F3 N3 O3

RESIDUE   A4A     29
CONECT      C2     4 O1   O2   H2   H2A
CONECT      C4     3 C31  C53  H4
CONECT      C6     3 N6   O6   C53
CONECT      N6     3 C6   C51  HN6
CONECT      O6     1 C6
CONECT      C7     3 C12  C51  H7
CONECT      C8     3 C9   C12  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C7   C8   C13
CONECT      C13    3 C11  C12  C33
CONECT      C31    3 C4   C32  O1
CONECT      C32    3 C31  C33  O2
CONECT      C33    3 C13  C32  C52
CONECT      C51    3 N6   C7   C52
CONECT      C52    3 C33  C51  C53
CONECT      C53    3 C4   C6   C52
CONECT      O1     2 C2   C31
CONECT      O2     2 C2   C32
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
END   
HET    A4A             29
HETSYN     A4A Aristolactam II
HETNAM     A4A [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one
FORMUL      A4A    C16 H9 N1 O3

RESIDUE   A4C    102
CONECT      OD1    1 CD1
CONECT      CD1    3 OD1  ND1  C4
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD8  CD7
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      C4     3 CD1  C3   C12
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C12  C1   C9
CONECT      C1     3 C2   C11  H1
CONECT      N10    2 C12  C14
CONECT      C14    3 N10  C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C13    3 C14  C8   C9
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C11  C13  N9
CONECT      N9     3 C9   CX1  HN9
CONECT      CX1    4 N9   CX2 HX11 HX12
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX6 HX31 HX32
CONECT      OD2    1 CD4
CONECT      CD4    3 OD2  ND3  C25
CONECT      ND3    3 CD4  CD5 HND3
CONECT      CD5    4 ND3  CD6 HD51 HD52
CONECT      CD6    4 CD5  ND4 HD61 HD62
CONECT      ND4    3 CD6  CD0  CD9
CONECT      CD0    4 ND4 HD01 HD02 HD03
CONECT      CD9    4 ND4 HD91 HD92 HD93
CONECT      C25    3 CD4  C26  C27
CONECT      C26    3 C25  C15  H26
CONECT      C15    3 C26  C17  H15
CONECT      C27    3 C25  C16  N12
CONECT      C16    3 C27  C17  C24
CONECT      C17    3 C15  C16  H17
CONECT      N12    2 C27  C18
CONECT      C18    3 N12  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C22    3 C18  C23  C24
CONECT      C23    3 C21  C22  H23
CONECT      C24    3 C16  C22  N11
CONECT      N11    3 C24  CX4 HN11
CONECT      CX4    4 N11  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX3  CX5 HX61 HX62
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT     HND3    1 ND3
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD01    1 CD0
CONECT     HD02    1 CD0
CONECT     HD03    1 CD0
CONECT     HD91    1 CD9
CONECT     HD92    1 CD9
CONECT     HD93    1 CD9
CONECT      H26    1 C26
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN11    1 N11
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
END   
HET    A4C            102
HETNAM     A4C 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ET
HETNAM   2 A4C HYL]ACRIDINE-4-CARBOXAMIDE}
FORMUL      A4C    C42 H50 N8 O2

RESIDUE   A4D     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAR
CONECT      OAB    2 CAO HOAB
CONECT      OAC    2 CAP HOAC
CONECT      SAD    2 CAG HSAD
CONECT      CAG    4 SAD  CAQ  HAG HAGA
CONECT      OAK    2 CAQ  CAR
CONECT      CAO    4 OAB  CAP  CAQ  HAO
CONECT      CAP    4 OAC  CAO  CAR  HAP
CONECT      CAQ    4 CAG  OAK  CAO  HAQ
CONECT      CAR    4 N9   OAK  CAP  HAR
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HSAD    1 SAD
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    A4D             32
HETNAM     A4D 5'-thioadenosine
FORMUL      A4D    C10 H13 N5 O3 S1

RESIDUE   A4L    138
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26 H281 H282 H283
CONECT      N25    3 C26  C23  H1
CONECT      C23    4 N25  C24  C22  H23
CONECT      C24    3 C23  N5   O4
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 C19  C10  H18
CONECT      C10    3 N18  C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL15  C1
CONECT     CL15    1 C2
CONECT      C9     3 C10  C14  C8
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  O16  C12
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C9   C11  N7
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C1
CONECT      C1     3 C2   C6   H2
CONECT      N1     3 C7  HN11 HN12
CONECT      C7     4 N1   C15  H71  H72
CONECT      C15    4 C7   C16 H151 H152
CONECT      C16    4 C15  C18 H161 H162
CONECT      C18    4 C16  C25 H181 H182
CONECT      C25    4 C18  N2   C46  H25
CONECT      N2     3 C25  N3   HN2
CONECT      N3     3 N2   C27  HN3
CONECT      C27    4 N3   C29  C42  H27
CONECT      C29    3 C27  O1   N4
CONECT      O1     1 C29
CONECT      N4     3 C29  C30  HN4
CONECT      C30    4 N4   C31  C38  H30
CONECT      C31    3 C30  O2   C32
CONECT      O2     1 C31
CONECT      C32    3 C31  O3   C33
CONECT      O3     1 C32
CONECT      C33    4 C32  N5   C34  H33
CONECT      N5     3 C24  C33  HN5
CONECT      O4     1 C24
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  N6  H371 H372
CONECT      N6     3 C37 HN61 HN62
CONECT      C38    4 C30  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N8  H411 H412
CONECT      N8     3 C41 HN81 HN82
CONECT      C42    4 C27  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N9  H451 H452
CONECT      N9     3 C45 HN91 HN92
CONECT      C46    3 C25  O5  HC46
CONECT      O5     1 C46
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 N25
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 N18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN7    1 N7
CONECT      H2     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H25    1 C25
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H27    1 C27
CONECT      HN4    1 N4
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      HN5    1 N5
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HC46    1 C46
END   
HET    A4L            138
HETNAM     A4L 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMIN
HETNAM   2 A4L O-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)
HETNAM   3 A4L AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXY
HETNAM   4 A4L L)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
FORMUL      A4L    C46 H73 Cl1 N11 O7 1+

RESIDUE   A4P     72
CONECT      N9R    3 C8R  C1R  C4R
CONECT      C8R    3 N9R  N7R  H8R
CONECT      N7R    2 C8R  C5R
CONECT      C5R    3 N7R  C6R  C4R
CONECT      C6R    3 C5R  N6R  N1R
CONECT      N6R    3 C6R H6R1 H6R2
CONECT      N1R    2 C6R  C2R
CONECT      C1R    4 N9R  O4'  C2'  H1R
CONECT      C2R    3 N1R  N3R  H2R
CONECT      N3R    2 C2R  C4R
CONECT      C4R    3 N9R  C5R  N3R
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C1R  C4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C1R  C3'  O2'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    2 PD  HOD1
CONECT      O2D    1 PD
CONECT      O3D    2 PD   C6A
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C10
CONECT      O4     1 C4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   C6A  C7
CONECT      C6A    4 O3D  C6  H6A1 H6A2
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N1   N8   C10
CONECT      C10    3 C4   N5   C9
CONECT      H8R    1 C8R
CONECT     H6R1    1 N6R
CONECT     H6R2    1 N6R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
xxCONECT     HOA1    1 O1A
xxCONECT     HOB1    1 O1B
xxCONECT     HOG1    1 O1G
xxCONECT     HOD1    1 O1D
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
END   
HET    A4P             72
HETNAM     A4P 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
FORMUL      A4P    C17 H24 N10 O17 P4

RESIDUE   A4V     29
CONECT      N1     3 C1   C5   H12
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   C5
CONECT      C3     3 C2   N3   N4
CONECT      N3     3 C3   H2   H3
CONECT      N4     2 C3   C4
CONECT      C4     3 N4   N5   H4
CONECT      N5     3 C4   C5   C12
CONECT      C5     3 N1   C2   N5
CONECT      C6     3 C7   C11  H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 N5   C11  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 N3
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 N1
END   
HET    A4V             29
HETNAM     A4V 3-benzyladenine
FORMUL      A4V    C12 H12 N5 1+

RESIDUE   A51     25
CONECT      C1     4 C2   O5   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   O5   O6
CONECT      O5     2 C1   C4
CONECT      O6     1 C4
CONECT      C7     3 C3   N8   H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    A51             25
HETNAM     A51 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
FORMUL      A51    C11 H11 N1 O2

RESIDUE   A53     61
CONECT      C1     3 C2   N5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N9   O12
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C7   C10  C16
CONECT      O12    1 C8
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  N27  H25
CONECT      C26    4 C25  C28 H261 H262
CONECT      N27    3 C25 H271 H272
CONECT      C28    3 C26  C29  C32
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C33
CONECT      C32    3 C28  C31  C36
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H29    1 C29
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    A53             61
HETNAM     A53 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3
HETNAM   2 A53 -YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDR
HETNAM   3 A53 O-INDOL-2-ONE
FORMUL      A53    C29 H25 N5 O2

RESIDUE   A54     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   O11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   N10 H91C H92C
CONECT      N10    3 C9  H101 H102
CONECT      O11    2 C7   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    2 C17  N19
CONECT      N19    1 C18
CONECT      CL2    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    A54             35
HETSYN     A54 AR-C141954
HETNAM     A54 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile
FORMUL      A54    C16 H15 Cl1 N2 O1

RESIDUE   A55     37
CONECT      C2     3 C1   C3   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   F12
CONECT      C5     3 C6   C4   C10
CONECT      C4     3 C5   C3   N7
CONECT      C3     3 C2   C4   F27
CONECT      F27    1 C3
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   N9   C16  H8
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   N11
CONECT      N11    3 C10 H111 H112
CONECT      C16    4 C8   C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C20  H18
CONECT      C20    3 N18  C21  O22
CONECT      C21    3 C20  C23  C26
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  O25  H24
CONECT      O25    2 C24  C26
CONECT      C26    3 C21  O25  H26
CONECT      O22    1 C20
CONECT      F12    1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    A55             37
HETNAM     A55 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)E
HETNAM   2 A55 THYL]-3-FURAMIDE
FORMUL      A55    C15 H14 F2 N4 O2

RESIDUE   A56     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C4   C9   H10
CONECT      BR1    1 C8
CONECT      C12    3 C9   N13  N17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C12  C16
CONECT      N18    3 C16 H181 H182
CONECT      N19    3 C14 H191 H192
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    A56             29
HETNAM     A56 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      A56    C13 H10 Br1 N5

RESIDUE   A58     57
CONECT      C1     4 C5  H11A  H12  H13
CONECT      C2     4 C3   C7   N8   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C2   C6   H71  H72
CONECT      N8     3 C2   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  N21
CONECT      C19    3 C17  N20  C22
CONECT      N20    2 C19  N21
CONECT      N21    3 C18  N20  H21
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C25  O29  O30
CONECT      O29    2 C28  H29
CONECT      O30    1 C28
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 N21
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H29    1 O29
END   
HET    A58             57
HETNAM     A58 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROIND
HETNAM   2 A58 ENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
FORMUL      A58    C25 H27 N3 O2

RESIDUE   A5A     47
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3S    1 N3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    A5A             47
HETNAM     A5A '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
FORMUL      A5A    C13 H19 N7 O7 S1

RESIDUE   A5C     24
CONECT      C1     4 C2   O1  H11C H12C
CONECT      C2     4 C1   O2   C40  H2
CONECT      C4     4 C5   O4   C40  H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   HA
CONECT      O6     2 C6   HC
CONECT      O4     2 C4   HB
CONECT      C6     4 C5   O6   O3   H6
CONECT      O5     2 C5   H5L
CONECT      C40    4 C2   C4   O3   H40
CONECT      O3     2 C6   C40
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT      H1     1 O1
CONECT      HA     1 O2
CONECT      H40    1 C40
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT      H6     1 C6
CONECT      HC     1 O6
CONECT      H5L    1 O5
END   
HET    A5C             24
HETNAM     A5C (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4-
HETNAM   2 A5C TRIOL
FORMUL      A5C    C6 H12 O6

RESIDUE   A5D     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAZ
CONECT      OAB    2 CAW HOAB
CONECT      OAC    2 CAX HOAC
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAK    4 SAQ  CAS  HAK HAKA
CONECT      CAL    4 SAR  CAY  HAL HALA
CONECT      OAP    2 CAY  CAZ
CONECT      SAQ    2 CAK  SAR
CONECT      SAR    2 CAL  SAQ
CONECT      CAS    3 CAG  CAH  CAK
CONECT      CAW    4 OAB  CAX  CAY  HAW
CONECT      CAX    4 OAC  CAW  CAZ  HAX
CONECT      CAY    4 CAL  OAP  CAW  HAY
CONECT      CAZ    4 N9   OAP  CAX  HAZ
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
END   
HET    A5D             46
HETNAM     A5D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisul
HETNAM   2 A5D fanyl)methyl]tetrahydrofuran-3,4-diol
FORMUL      A5D    C17 H19 N5 O3 S2

RESIDUE   A5L     36
CONECT      F      1 C2'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 F    C1'  C3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    A5L             36
HETSYN     A5L 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHA
HETSYN   2 A5L TE
HETNAM     A5L 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETNAM   2 A5L yl)-9H-purin-6-amine
FORMUL      A5L    C10 H13 F1 N5 O6 P1

RESIDUE   A5M     36
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' H'1N H'2N
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H'1N    1 N2'
CONECT     H'2N    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    A5M             36
HETNAM     A5M 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      A5M    C9 H15 N4 O7 P1

RESIDUE   A5N     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    2 CG   C1
CONECT      ND2    2 CG   HD2
CONECT      C1     3 OD1  O2   O3
CONECT      O2     1 C1
CONECT      O3     2 C1   H3
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT      HD2    1 ND2
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    A5N             20
HETNAM     A5N O-carboxy-4-imino-L-homoserine
FORMUL      A5N    C5 H8 N2 O5

RESIDUE   A5O     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'A    1 C5'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    A5O             37
HETNAM     A5O ADENINE ARABINOSE-5'-PHOSPHATE
FORMUL      A5O    C10 H14 N5 O7 P1

RESIDUE   A5P     27
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    A5P             27
HETNAM     A5P ARABINOSE-5-PHOSPHATE
FORMUL      A5P    C5 H13 O8 P1

RESIDUE   A5R     41
CONECT      C      3 O    CA   C5
CONECT      N      3 CA   H1N  H2N
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CD     4 NE   CG   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    3 CZ  H1H2 H2H2
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H13  H23
CONECT      C4     4 C3   C5   H14  H24
CONECT      C5     4 C    C4   H15  H25
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H2H2    1 NH2
CONECT      O3     2 C1  H231
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT     H231    1 O3
END   
HET    A5R             41
HETNAM     A5R amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methanim
HETNAM   2 A5R inium
FORMUL      A5R    C11 H23 N4 O3 1+

RESIDUE   A5T     75
CONECT      CLA    1 C36
CONECT      C36    3 CLA  C33  C38
CONECT      C33    3 C36 CLR3  C32
CONECT     CLR3    1 C33
CONECT      C38    3 C36  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 C37  C32  H34
CONECT      C32    3 C33  C34  C29
CONECT      C29    4 C32  N26  H29 H29A
CONECT      N26    3 C29  C28  C22
CONECT      C28    4 N26  C31  C30  H28
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C22    3 N26  O25  C20
CONECT      O25    1 C22
CONECT      C20    3 C22  C23  C19
CONECT      C23    4 C20  N27  C    H23
CONECT      N27    3 C23  C24 HN27
CONECT      C24    4 N27  C21  CA   H24
CONECT      C21    4 C24  C19  H21 H21A
CONECT      C      4 C23  NB   H    HA
CONECT      NB     3 C    CA   HNB
CONECT      CA     4 C24  NB   HAA  HAB
CONECT      C19    3 C20  C21  C18
CONECT      C18    3 C19  C16  C17
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C16  C13  H14
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C14  C15  C12
CONECT      C12    4 C13  C10  H12 H12A
CONECT      C10    4 C12  C8   H10 H10A
CONECT      C8     4 C10  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   F1   C9
CONECT      F1     1 C6
CONECT      C2     3 C3  CL11  C4
CONECT     CL11    1 C2
CONECT      C4     3 C2   F2   C7
CONECT      F2     1 C4
CONECT      C7     3 C4   C9   H7
CONECT      C9     3 C6   C7   H9
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H34    1 C34
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HNB    1 NB
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    A5T             75
HETNAM     A5T (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph
HETNAM   2 A5T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic
HETNAM   3 A5T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A5T    C33 H32 Cl3 F2 N3 O2

RESIDUE   A60     81
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    A60             81
HETNAM     A60 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-
HETNAM   2 A60 {[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl
HETNAM   3 A60 -2-hydroxypropyl]carbamate
FORMUL      A60    C29 H41 N3 O7 S1

RESIDUE   A61     81
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    A61             81
HETNAM     A61 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-
HETNAM   2 A61 [(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-
HETNAM   3 A61 benzyl-2-hydroxypropyl}carbamate
FORMUL      A61    C30 H39 N3 O7 S2

RESIDUE   A63     31
CONECT      CAQ    4 OAO  H1   H2   H3
CONECT      OAO    2 CAQ  CAK
CONECT      CAK    3 OAO  CAM  CAL
CONECT      CAM    3 CAK  CAI  H4
CONECT      CAI    3 CAM  CAG  H5
CONECT      CAL    3 CAK  CAJ  H6
CONECT      CAJ    3 CAL  CAG  H7
CONECT      CAG    3 CAI  CAJ  CAA
CONECT      CAA    3 CAG  OAC  CAB
CONECT      OAC    2 CAA  CAF
CONECT      CAF    3 OAC  CAP  CAE
CONECT      CAP    3 CAF  CAS  H8
CONECT      CAS    3 CAP  CAR  H9
CONECT      CAR    3 CAS  CAN  H10
CONECT      CAN    3 CAR  CAE  H11
CONECT      CAE    3 CAF  CAN  CAD
CONECT      CAD    3 CAE  OAH  CAB
CONECT      OAH    1 CAD
CONECT      CAB    3 CAA  CAD  H12
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 CAM
CONECT      H5     1 CAI
CONECT      H6     1 CAL
CONECT      H7     1 CAJ
CONECT      H8     1 CAP
CONECT      H9     1 CAS
CONECT      H10    1 CAR
CONECT      H11    1 CAN
CONECT      H12    1 CAB
END   
HET    A63             31
HETNAM     A63 2-(4-methoxyphenyl)-4H-chromen-4-one
FORMUL      A63    C16 H12 O3

RESIDUE   A64     36
CONECT      CAS    4 C1  HAS1 HAS2 HAS3
CONECT      CAP    3 CAO  CAL  C1
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAK  HAN
CONECT      CAL    3 CAP  CAM  HAL
CONECT      CAM    3 CAL  CAK  HAM
CONECT      CAK    3 CAN  CAM  CAI
CONECT      CAI    3 CAK  OAJ  CAH
CONECT      OAJ    2 CAI  CAF
CONECT      CAF    3 OAJ  CAA  CAE
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAF  CAD  CAG
CONECT      CAG    3 CAE  OAQ  CAH
CONECT      OAQ    1 CAG
CONECT      CAH    3 CAI  CAG  HAH
CONECT      C1     4 CAS  CAP  C    H1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      H1     1 C1
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    A64             36
HETNAM     A64 4'-ISOPROPYLFLAVONE
FORMUL      A64    C18 H16 O2

RESIDUE   A66     50
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    A66             50
HETNAM     A66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
FORMUL      A66    C15 H24 N8 O3

RESIDUE   A68     82
CONECT      C27    3 O27  C28  N27
CONECT      O27    1 C27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N27    3 C27  C22 HN27
CONECT      C22    4 N27  C21  C23  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    A68             82
HETNAM     A68 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)s
HETNAM   2 A68 ulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-is
HETNAM   3 A68 oleucinamide
FORMUL      A68    C29 H43 N3 O6 S1

RESIDUE   A69     76
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    A69             76
HETNAM     A69 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylp
HETNAM   2 A69 ropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyben
HETNAM   3 A69 zamide
FORMUL      A69    C33 H33 N3 O5 S2

RESIDUE   A6A     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6A             40
HETSYN     A6A ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETSYN   2 A6A etrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
HETNAM     A6A 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosp
HETNAM   2 A6A hono-D-altritol
FORMUL      A6A    C11 H16 N5 O7 P1

RESIDUE   A6B     79
CONECT      C1     4 C2   C6   C7   C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 C1   C10  H7   H7A
CONECT      C8     4 C3   C10  H8   H8A
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C7   C8   C9   H10
CONECT      C11    3 C1   N12  O13
CONECT      N12    3 C11  C14 HN12
CONECT      O13    1 C11
CONECT      C14    4 N12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N36  H19 H19A
CONECT      C21    3 N22  N25  O29
CONECT      N22    3 C21  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    4 C23  N25  C26  H24
CONECT      N25    3 C21  C24 HN25
CONECT      C26    4 C24  S27  H26 H26A
CONECT      S27    2 C26  C28
CONECT      C28    4 C23  S27  C30  H28
CONECT      O29    1 C21
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C19  C34 HN36
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN36    1 N36
END   
HET    A6B             79
HETNAM     A6B (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thi
HETNAM   2 A6B eno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[
HETNAM   3 A6B 3.3.1.1~3,7~]decane-1-carboxamide
FORMUL      A6B    C27 H44 N4 O3 S1

RESIDUE   A6C     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6C             38
HETSYN     A6C ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-
HETSYN   2 A6C dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho
HETSYN   3 A6C sphate
HETNAM     A6C 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy
HETNAM   2 A6C -6-O-phosphono-D-altritol
FORMUL      A6C    C10 H16 N3 O8 P1

RESIDUE   A6D     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBB
CONECT      OAB    1 NBD
CONECT      OAC    2 CAY HOAC
CONECT      OAD    2 CAZ HOAD
CONECT      OAE    1 NBD
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAT  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAK    3 CAT  CAV  HAK
CONECT      CAL    4 SAR  CAT  HAL HALA
CONECT      CAM    4 SAS  CBA  HAM HAMA
CONECT      OAQ    2 CBA  CBB
CONECT      SAR    2 CAL  SAS
CONECT      SAS    2 CAM  SAR
CONECT      CAT    3 CAG  CAK  CAL
CONECT      CAV    3 CAH  CAK  NBD
CONECT      CAY    4 OAC  CAZ  CBA  HAY
CONECT      CAZ    4 OAD  CAY  CBB  HAZ
CONECT      CBA    4 CAM  OAQ  CAY  HBA
CONECT      CBB    4 N9   OAQ  CAZ  HBB
CONECT      NBD    3 OAB  OAE  CAV
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    A6D             48
HETNAM     A6D (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitroben
HETNAM   2 A6D zyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
FORMUL      A6D    C17 H18 N6 O5 S2

RESIDUE   A6G     41
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    A6G             41
HETSYN     A6G ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-
HETSYN   2 A6G dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen pho
HETSYN   3 A6G sphate
HETNAM     A6G 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro
HETNAM   2 A6G -2-deoxy-6-O-phosphono-D-altritol
FORMUL      A6G    C11 H16 N5 O8 P1

RESIDUE   A6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 O2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
END   
HET    A6P             29
HETNAM     A6P 6-O-phosphono-alpha-D-allopyranose
FORMUL      A6P    C6 H13 O9 P1

RESIDUE   A6T     75
CONECT      C      4 C23  NB   H    HA
CONECT      CLA    1 C36
CONECT      C36    3 CLA  C33  C38
CONECT      C33    3 C36 CLR3  C32
CONECT     CLR3    1 C33
CONECT      C38    3 C36  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 C37  C32  H34
CONECT      C32    3 C33  C34  C29
CONECT      C29    4 C32  N26  H29 H29A
CONECT      N26    3 C29  C28  C22
CONECT      C28    4 N26  C31  C30  H28
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C22    3 N26  O25  C20
CONECT      O25    1 C22
CONECT      C20    3 C22  C23  C19
CONECT      C23    4 C    C20  N27  H23
CONECT      N27    3 C23  C24 HN27
CONECT      C24    4 N27  C21  CA   H24
CONECT      C21    4 C24  C19  H21 H21A
CONECT      NB     3 C    CA   HNB
CONECT      CA     4 C24  NB   HAA  HAB
CONECT      C19    3 C20  C21  C18
CONECT      C18    3 C19  C16  C17
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C16  C13  H14
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  C13  H15
CONECT      C13    3 C14  C15  C12
CONECT      C12    4 C13  C10  H12 H12A
CONECT      C10    4 C12  C8   H10 H10A
CONECT      C8     4 C10  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   F1   C9
CONECT      F1     1 C6
CONECT      C2     3 C3  CL11  C4
CONECT     CL11    1 C2
CONECT      C4     3 C2   F2   C7
CONECT      F2     1 C4
CONECT      C7     3 C4   C9   H7
CONECT      C9     3 C6   C7   H9
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H34    1 C34
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HNB    1 NB
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    A6T             75
HETNAM     A6T (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]ph
HETNAM   2 A6T enyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabic
HETNAM   3 A6T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A6T    C33 H32 Cl3 F2 N3 O2

RESIDUE   A6U     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    A6U             37
HETSYN     A6U ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETSYN   2 A6U yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydr
HETSYN   3 A6U ogen phosphate
HETNAM     A6U 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1
HETNAM   2 A6U (2H)-yl)-6-O-phosphono-D-altritol
FORMUL      A6U    C10 H15 N2 O9 P1

RESIDUE   A70    123
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    N
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1     4 C21  N    H11  H12
CONECT      C21    4 C1   N2  H211 H221
CONECT      N      3 C    C1   C31
CONECT      C31    4 N    C4   C'   H3
CONECT      C4     3 C31  O1   N2
CONECT      O1     1 C4
CONECT      C'     4 C31  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    4 N2   C7   C22  H1
CONECT      N2     3 C21  C4   C11
CONECT      C7     3 C11  O2   N21
CONECT      O2     1 C7
CONECT      C22    4 C11  C32 H212 H222
CONECT      C32    4 C22  C41 H311 H321
CONECT      C41    4 C32  C51  H41  H42
CONECT      C51    4 C41 H511 H521  H53
CONECT      C12    4 C23  O11  C13 H121
CONECT      C23    4 C12  C33  N21  H2
CONECT      C33    4 C23 C1'1 H312 H322
CONECT     C1'1    4 C33 C2'1 C6'1  H1'
CONECT     C2'1    4C1'1 C3'1 H2'1 H2'2
CONECT     C3'1    4C2'1 C4'1 H3'1 H3'2
CONECT     C4'1    4C3'1 C5'1 H4'1 H4'2
CONECT     C5'1    4C4'1 C6'1 H5'1 H5'2
CONECT     C6'1    4C1'1 C5'1 H6'1 H6'2
CONECT      N21    3 C7   C23 HN22
CONECT      O11    2 C12  HO1
CONECT      C13    4 C12  C24 H122  H13
CONECT      C24    4 C13  C8  C1'2  H24
CONECT      C8     3 C24  O3   N3
CONECT      O3     1 C8
CONECT     C1'2    4 C24 C2'2 C3'2 H1'1
CONECT     C2'2    4C1'2 H2'3 H2'4 H2'5
CONECT     C3'2    4C1'2 H3'3 H3'4 H3'5
CONECT      C14    4 N3   C25 H111 H123
CONECT      N3     3 C8   C14 HN21
CONECT      C25    4 C14  C34 H213 H223
CONECT      C34    4 C25  C42 H313 H323
CONECT      C42    4 C34 H411 H421  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H211    1 C21
CONECT     H221    1 C21
CONECT      H3     1 C31
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 C11
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H311    1 C32
CONECT     H321    1 C32
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT     H511    1 C51
CONECT     H521    1 C51
CONECT      H53    1 C51
CONECT     H121    1 C12
CONECT      H2     1 C23
CONECT     H312    1 C33
CONECT     H322    1 C33
CONECT      H1'    1C1'1
CONECT     H2'1    1C2'1
CONECT     H2'2    1C2'1
CONECT     H3'1    1C3'1
CONECT     H3'2    1C3'1
CONECT     H4'1    1C4'1
CONECT     H4'2    1C4'1
CONECT     H5'1    1C5'1
CONECT     H5'2    1C5'1
CONECT     H6'1    1C6'1
CONECT     H6'2    1C6'1
CONECT     HN22    1 N21
CONECT      HO1    1 O11
CONECT     H122    1 C13
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT     H1'1    1C1'2
CONECT     H2'3    1C2'2
CONECT     H2'4    1C2'2
CONECT     H2'5    1C2'2
CONECT     H3'3    1C3'2
CONECT     H3'4    1C3'2
CONECT     H3'5    1C3'2
CONECT     H111    1 C14
CONECT     H123    1 C14
CONECT     HN21    1 N3
CONECT     H213    1 C25
CONECT     H223    1 C25
CONECT     H313    1 C34
CONECT     H323    1 C34
CONECT     H411    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C42
END   
HET    A70            123
HETSYN     A70 A70450
HETNAM     A70 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylal
HETNAM   2 A70 anyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmeth
HETNAM   3 A70 yl)-2-hydroxy-5-methylhexyl]-L-norleucinamide
FORMUL      A70    C42 H70 N6 O5

RESIDUE   A71     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     4 C7   PT  HN81 HN82
CONECT      N9     4 PT  HN91 HN92 HN93
CONECT      N10    4 PT  H101 H102 H103
CONECT      PT     4 N8   N9   N10  N11
CONECT      N11    4 PT  H111 H112 H113
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H103    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H113    1 N11
END   
HET    A71             37
HETNAM     A71 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A71    C6 H25 N5 Pt1

RESIDUE   A72     53
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    4 C17  PT  H181 H182
CONECT      N19    4 PT  H191 H192 H193
CONECT      N20    4 PT  H201 H202 H203
CONECT      PT     4 N18  N19  N20  N21
CONECT      N21    4 PT   C22 H211 H212
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     H193    1 N19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H203    1 N20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    A72             53
HETNAM     A72 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
FORMUL      A72    C12 H36 N4 Pt1

RESIDUE   A73     27
CONECT      CAB    3 CAD  CAA  H1
CONECT      CAD    3 CAB  OAH  CAE
CONECT      OAH    1 CAD
CONECT      CAE    3 CAD  CAO  CAF
CONECT      CAO    3 CAE  CAQ  H2
CONECT      CAQ    3 CAO  CAR  H3
CONECT      CAR    3 CAQ  CAP  H4
CONECT      CAP    3 CAR  CAF  H5
CONECT      CAF    3 CAE  CAP  OAC
CONECT      OAC    2 CAF  CAA
CONECT      CAA    3 CAB  OAC  CAG
CONECT      CAG    3 CAA  CAI  CAJ
CONECT      CAI    3 CAG  CAM  H6
CONECT      CAM    3 CAI  CAK  H7
CONECT      CAK    3 CAM  BR1  CAL
CONECT      BR1    1 CAK
CONECT      CAL    3 CAK  CAJ  H8
CONECT      CAJ    3 CAG  CAL  H9
CONECT      H1     1 CAB
CONECT      H2     1 CAO
CONECT      H3     1 CAQ
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAI
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAJ
END   
HET    A73             27
HETNAM     A73 2-(4-bromophenyl)-4H-chromen-4-one
FORMUL      A73    C15 H9 Br1 O2

RESIDUE   A74     46
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C    C4   CL1
CONECT      S      4 C4   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C6   HN
CONECT      C6     3 N    N1   O3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O4
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C7   C11  O3
CONECT      O3     2 C6   C12
CONECT      CL2    1 C2
CONECT      CL1    1 C5
CONECT      O4     2 C9   C13
CONECT      C13    4 O4  H131 H132 H133
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  N2   O5
CONECT      N2     2 C15  C16
CONECT      C16    3 N2   C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C14  C17  H18
CONECT      O5     2 C15  C19
CONECT      C19    4 O5  H191 H192 H193
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    A74             46
HETNAM     A74 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3
HETNAM   2 A74 -BENZOXAZOL-2-YL]BENZENESULFONAMIDE
FORMUL      A74    C20 H15 Cl2 N3 O5 S1

RESIDUE   A75     40
CONECT      C1     4 C2   C6   H11 H12A
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  C16  O17  O18
CONECT      C16    3 S15  C19  C23
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 O12
CONECT      H14    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    A75             40
HETNAM     A75 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE
HETNAM   2 A75 -1-CARBOXYLIC ACID
FORMUL      A75    C17 H17 N1 O4 S1

RESIDUE   A76    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A76            116
HETNAM     A76 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A76 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A76 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A76 O)-BUTYRAMIDE
FORMUL      A76    C44 H58 N8 O6

RESIDUE   A77    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A77            116
HETNAM     A77 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A77 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A77 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A77 O)-BUTYRAMIDE
FORMUL      A77    C44 H58 N8 O6

RESIDUE   A78    117
CONECT      C1     3 O2   N3   N22
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     3 C6   C10  H18
CONECT      C9     3 C7   C11  H19
CONECT      C10    3 N8   C11  H20
CONECT      C11    3 C9   C10  H21
CONECT      N22    3 C1   C23  H29
CONECT      C23    4 N22  C24  C26  H30
CONECT      C24    3 C23  O25  N38
CONECT      O25    1 C24
CONECT      C26    4 C23  C27  C28  H31
CONECT      C27    4 C26  H32  H33  H34
CONECT      C28    4 C26  H35  H36  H37
CONECT      N38    3 C24  C39  H59
CONECT      C39    4 N38  C40  C47  H60
CONECT      C40    4 C39  C41  H61  H62
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H63
CONECT      C43    3 C42  C44  H64
CONECT      C44    3 C43  C45  H65
CONECT      C45    3 C44  C46  H66
CONECT      C46    3 C41  C45  H67
CONECT      C47    4 C39  C49  H68  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C47  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H10  H1   H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    3 C8   C14  H5
CONECT      C13    3 C12  C15  H6
CONECT      C14    3 N10  C15  H7
CONECT      C15    3 C13  C14  H8
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 N8
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H29    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C26
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H59    1 N38
CONECT      H60    1 C39
CONECT      H61    1 C40
CONECT      H62    1 C40
CONECT      H63    1 C42
CONECT      H64    1 C43
CONECT      H65    1 C44
CONECT      H66    1 C45
CONECT      H67    1 C46
CONECT      H68    1 C47
CONECT      H69    1 C47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H10    1 C2
CONECT      H1     1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 N10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
END   
HET    A78            117
HETNAM     A78 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN
HETNAM   2 A78 -2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-ME
HETNAM   3 A78 THYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMID
HETNAM   4 A78 E
FORMUL      A78    C44 H60 N8 O5 2+

RESIDUE   A79    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  O47  C49  H68
CONECT      O47    2 C46  H69
CONECT      O48    2 C49  H70
CONECT      C49    4 C46  O48  C51  H71
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 C46
CONECT      H69    1 O47
CONECT      H70    1 O48
CONECT      H71    1 C49
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A79            116
HETNAM     A79 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METH
HETNAM   2 A79 YL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-
HETNAM   3 A79 PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREID
HETNAM   4 A79 O)-BUTYRAMIDE
FORMUL      A79    C44 H58 N8 O6

RESIDUE   A7B     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O12
CONECT      N10    3 C3   C9  HN10
CONECT      O11    2 C4   C14
CONECT      O12    1 C9
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C14    4 O11  H14 H14A H14B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    A7B             25
HETNAM     A7B 8-methoxy-4-methylquinolin-2(1H)-one
FORMUL      A7B    C11 H11 N1 O2

RESIDUE   A7D     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAX
CONECT      OAB    2 CAH HOAB
CONECT      OAC    2 CAT HOAC
CONECT      OAD    2 CAU HOAD
CONECT      OAE    2 CAV HOAE
CONECT      CAH    4 OAB  CAT  HAH HAHA
CONECT      CAI    4 CAJ  SAP  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      CAK    4 SAP  CAW  HAK HAKA
CONECT      OAO    2 CAW  CAX
CONECT      SAP    2 CAI  CAK
CONECT      CAT    4 OAC  CAH  CAJ  HAT
CONECT      CAU    4 OAD  CAV  CAW  HAU
CONECT      CAV    4 OAE  CAU  CAX  HAV
CONECT      CAW    4 CAK  OAO  CAU  HAW
CONECT      CAX    4 N9   OAO  CAV  HAX
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    A7D             46
HETNAM     A7D 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
FORMUL      A7D    C14 H21 N5 O5 S1

RESIDUE   A7I     48
CONECT      C15    4 C16  C14 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C20  C18
CONECT      C20    4 N17  C22  C21  H20
CONECT      C22    4 C20 H221 H222 H223
CONECT      C21    4 C20 H211 H212 H213
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C14 H191 H192
CONECT      C14    4 C15  C19  N13  H14
CONECT      N13    3 C14  S12  H13
CONECT      S12    4 N13  O23  O24  C10
CONECT      O23    1 S12
CONECT      O24    1 S12
CONECT      C10    4 S12  C9  H101 H102
CONECT      C9     4 C10  N8  H91C H92C
CONECT      N8     3 C9   C7   H8
CONECT      C7     3 N8   O25  C3
CONECT      O25    1 C7
CONECT      C3     3 C7   C2   S4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   CL6  S4
CONECT      CL6    1 C5
CONECT      S4     2 C3   C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 N13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 N8
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    A7I             48
HETNAM     A7I 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-P
HETNAM   2 A7I IPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
FORMUL      A7I    C15 H24 Cl1 N3 O3 S2

RESIDUE   A7T     82
CONECT      O26    1 C23
CONECT      C23    3 O26  N27  C21
CONECT      N27    3 C23  C32  C31
CONECT      C32    4 N27  C36  H32 H32A
CONECT      C36    3 C32  C38  C37
CONECT      C38    3 C36  C41  H38
CONECT      C41    3 C38  C42  H41
CONECT      C42    3 C41  C39  H42
CONECT      C39    3 C42  C43  C37
CONECT      C43    4 C39  H43 H43A H43B
CONECT      C37    3 C36  C39  C40
CONECT      C40    4 C37  H40 H40A H40B
CONECT      C31    4 N27  C35  C34  H31
CONECT      C35    4 C31  C34  H35 H35A
CONECT      C34    4 C31  C35  H34 H34A
CONECT      C21    3 C23  C24  C20
CONECT      C24    4 C21  N28  C29  H24
CONECT      N28    3 C24  C25 HN28
CONECT      C29    4 C24  N33  H29 H29A
CONECT      N33    3 C29  C30 HN33
CONECT      C30    4 N33  C25  H30 H30A
CONECT      C25    4 N28  C30  C22  H25
CONECT      C22    4 C25  C20  H22 H22A
CONECT      C20    3 C21  C22  C19
CONECT      C19    3 C20  C17  C18
CONECT      C17    3 C19  C15  H17
CONECT      C15    3 C17  C14  H15
CONECT      C18    3 C19  C16  H18
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C15  C16  O13
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C8   H12 H12A
CONECT      C8     4 C12  O5   H8   H8A
CONECT      O5     2 C8   C3
CONECT      C3     3 O5   C6   C2
CONECT      C6     3 C3   CL9  C10
CONECT      CL9    1 C6
CONECT      C10    3 C6   C7   H10
CONECT      C7     3 C10  C11  C4
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C4     3 C7   C2   H4
CONECT      C2     3 C3   C4   CL1
CONECT      CL1    1 C2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H24    1 C24
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN33    1 N33
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H4     1 C4
END   
HET    A7T             82
HETNAM     A7T (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphe
HETNAM   2 A7T noxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabic
HETNAM   3 A7T yclo[3.3.1]non-6-ene-6-carboxamide
FORMUL      A7T    C35 H39 Cl2 N3 O3

RESIDUE   A80     51
CONECT      C1     4 C2   C10  C20  C21
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   C22  C23
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      N11    3 C8   C12  H11
CONECT      C12    3 N11  C13  O24
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  O25  O26
CONECT      C20    4 C1  H201 H202 H203
CONECT      C21    4 C1  H211 H212 H213
CONECT      C22    4 C4  H221 H222 H223
CONECT      C23    4 C4  H231 H232 H233
CONECT      O24    1 C12
CONECT      O25    2 C19  H25
CONECT      O26    1 C19
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 O25
END   
HET    A80             51
HETNAM     A80 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-
HETNAM   2 A80 yl)carbamoyl]benzoic acid
FORMUL      A80    C22 H25 N1 O3

RESIDUE   A83     99
CONECT      C      3 O    N    C25
CONECT      O      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     4 N    C2   H11 H12A
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   N2   C4
CONECT      N2     2 N1   N3
CONECT      N3     2 C2   N2
CONECT      C4     4 N1   C5   C18  H4
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   N4   H61  H62
CONECT      N4     3 C6   C7   S
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      S      4 N4   O1   O2   C11
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C11    3 S    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O3
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O3     2 C14  C17
CONECT      C17    4 O3  H171 H172 H173
CONECT      C18    4 C4   C19 H181 H182
CONECT      O4     2 C5   HO4
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C    C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 C28  N5  H311 H312
CONECT      N5     3 C31  C45  HN5
CONECT      C45    3 N5   O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C45  C48
CONECT      C48    4 O47  C49  C50  C51
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      C51    4 C48 H511 H512 H513
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO4    1 O4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    A83             99
HETNAM     A83 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBU
HETNAM   2 A83 TYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TR
HETNAM   3 A83 IAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
FORMUL      A83    C37 H48 N6 O7 S1

RESIDUE   A84     55
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      N14    3 C9   S15  H14
CONECT      S15    4 N14  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  F24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C21
CONECT      C25    3 C19  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 O13
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    A84             55
HETNAM     A84 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHEN
HETNAM   2 A84 YL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARB
HETNAM   3 A84 OXYLIC ACID
FORMUL      A84    C22 H25 F1 N2 O4 S1

RESIDUE   A85    116
CONECT      C1     3 O2   N3   N21
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C5
CONECT      C4     4 N3   H12  H13  H14
CONECT      C5     4 N3   C6   H15  H16
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C6   C9   H17
CONECT      N8     2 C6   C10
CONECT      C9     3 C7   C11  H18
CONECT      C10    3 N8   C11  H19
CONECT      C11    3 C9   C10  H20
CONECT      N21    3 C1   C22  H28
CONECT      C22    4 N21  C23  C25  H29
CONECT      C23    3 C22  O24  N37
CONECT      O24    1 C23
CONECT      C25    4 C22  C26  C27  H30
CONECT      C26    4 C25  H31  H32  H33
CONECT      C27    4 C25  H34  H35  H36
CONECT      N37    3 C23  C38  H59
CONECT      C38    4 N37  C39  C46  H60
CONECT      C39    4 C38  C40  H61  H62
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H63
CONECT      C42    3 C41  C43  H64
CONECT      C43    3 C42  C44  H65
CONECT      C44    3 C43  C45  H66
CONECT      C45    3 C40  C44  H67
CONECT      C46    4 C38  F1   F2   C49
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      C49    4 C46  O47  O48  C51
CONECT      O47    2 C49  H68
CONECT      O48    2 C49  H69
CONECT      N50    3 C51  C83  H72
CONECT      C51    4 C49  N50  C52  H73
CONECT      C52    4 C51  C53  H74  H75
CONECT      C53    3 C52  C54  C58
CONECT      C54    3 C53  C55  H76
CONECT      C55    3 C54  C56  H77
CONECT      C56    3 C55  C57  H78
CONECT      C57    3 C56  C58  H79
CONECT      C58    3 C53  C57  H80
CONECT      N81    3 C82  C97  H88
CONECT      C82    4 N81  C83  C85  H89
CONECT      C83    3 N50  C82  O84
CONECT      O84    1 C83
CONECT      C85    4 C82  C86  C87  H90
CONECT      C86    4 C85  H91  H92  H93
CONECT      C87    4 C85  H94  H95  H96
CONECT      C97    3 N81  O98  N99
CONECT      O98    1 C97
CONECT      N99    3 C97  C2   C3
CONECT      C2     4 N99  H1   H10  H11
CONECT      C3     4 N99  C8   H2   H3
CONECT      C8     3 C3   C12  N10
CONECT      C12    3 C8   C13  H4
CONECT      N10    2 C8   C14
CONECT      C13    3 C12  C15  H5
CONECT      C14    3 N10  C15  H6
CONECT      C15    3 C13  C14  H7
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C5
CONECT      H17    1 C7
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H28    1 N21
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C27
CONECT      H59    1 N37
CONECT      H60    1 C38
CONECT      H61    1 C39
CONECT      H62    1 C39
CONECT      H63    1 C41
CONECT      H64    1 C42
CONECT      H65    1 C43
CONECT      H66    1 C44
CONECT      H67    1 C45
CONECT      H68    1 O47
CONECT      H69    1 O48
CONECT      H72    1 N50
CONECT      H73    1 C51
CONECT      H74    1 C52
CONECT      H75    1 C52
CONECT      H76    1 C54
CONECT      H77    1 C55
CONECT      H78    1 C56
CONECT      H79    1 C57
CONECT      H80    1 C58
CONECT      H88    1 N81
CONECT      H89    1 C82
CONECT      H90    1 C85
CONECT      H91    1 C86
CONECT      H92    1 C86
CONECT      H93    1 C86
CONECT      H94    1 C87
CONECT      H95    1 C87
CONECT      H96    1 C87
CONECT      H1     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
END   
HET    A85            116
HETNAM     A85 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3
HETNAM   2 A85 -METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PH
HETNAM   3 A85 ENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-
HETNAM   4 A85 UREIDO)-BUTYRAMIDE
FORMUL      A85    C44 H56 F2 N8 O6

RESIDUE   A88     80
CONECT      N1     3 N2   C7   C8
CONECT      N2     3 N1   C3   C32
CONECT      C3     3 N2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   C22
CONECT      C5     4 N4   C6   C15  H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 N1   C6   H71  H72
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 N4   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O30
CONECT      C26    3 C25  C27  O29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 C26  HO9
CONECT      O30    2 C25  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C32    4 N2   C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O39
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C33  C37  H38
CONECT      O39    2 C36  HO3
CONECT      O40    2 C37  C41
CONECT      C41    4 O40 H411 H412 H413
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO9    1 O29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      HO3    1 O39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    A88             80
HETSYN     A88 A-98881
HETNAM     A88 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZY
HETNAM   2 A88 L-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE
FORMUL      A88    C34 H37 N3 O6

RESIDUE   A89     77
CONECT      C23    3 C24  O7   N1
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H25
CONECT      C29    3 C24  C28  H26
CONECT      C30    4 C26  H27  H28  H29
CONECT      O7     1 C23
CONECT      BR     1 C27
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H12
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H10  H11
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H8
CONECT      C4     3 C5   C3   H7
CONECT      C7     3 C6   C2   H9
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O1   O3
CONECT      O2     1 P1
CONECT      O1     2 P1   H30
CONECT      O3     2 P1   H31
CONECT      N2     3 C10  C11  H2
CONECT      N4     3 C15  C16  H5
CONECT      C11    4 N2   C12  C13  H13
CONECT      C12    3 C11  O5   N3
CONECT      C13    4 C11  C14  H14  H15
CONECT      C14    4 C13  C15  H16  H17
CONECT      C15    4 N4   C14  H18  H19
CONECT      C16    3 N4   C17  O6
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C19  C21  H22
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H23
CONECT      O5     1 C12
CONECT      O6     1 C16
CONECT      I      1 C21
CONECT      N3     3 C12  H3   H4
CONECT      H24    1 C25
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H1     1 N1
CONECT      H12    1 C9
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H8     1 C6
CONECT      H7     1 C4
CONECT      H9     1 C7
CONECT      H6     1 C3
xxCONECT      H30    1 O1
xxCONECT      H31    1 O3
CONECT      H2     1 N2
CONECT      H5     1 N4
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H3     1 N3
CONECT      H4     1 N3
END   
HET    A89             77
HETNAM     A89 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy
HETNAM   2 A89 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
FORMUL      A89    C30 H31 Br1 F2 I1 N4 O7 P1

RESIDUE   A8B     70
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25 HN11
CONECT      C14    4 C9   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C8   C16  H17 H17A
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C24  H21 H21A
CONECT      C22    4 C19  C29  H22 H22A
CONECT      C24    4 C21  C25  H24 H24A
CONECT      N24    3 C30  C35 HN24
CONECT      C25    4 N11  C24  H25 H25A
CONECT      C26    3 C27  N32  H26
CONECT      C27    3 C26  C35  H27
CONECT      C29    4 C22  C30  H29 H29A
CONECT      C30    4 N24  C29  H30 H30A
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 N24  C27  C34
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    A8B             70
HETSYN     A8B TACRINE(8)-4-AMINOQUINOLINE
HETNAM     A8B N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTA
HETNAM   2 A8B NE-1,8-DIAMINE
FORMUL      A8B    C30 H36 N4

RESIDUE   A8D     29
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      CAB    4 SAR  HAB HABA HABB
CONECT      OAC    1 CAM
CONECT      OAD    1 SAR
CONECT      OAE    1 SAR
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAN  CAP  HAH
CONECT      CAI    3 CAO  CAP  HAI
CONECT      NAJ    3 CAM  SAR HNAJ
CONECT      NAK    2 CAO  CAQ
CONECT      OAL    2 CAA  CAN
CONECT      CAM    3 OAC  NAJ  CAO
CONECT      CAN    3 CAF  CAH  OAL
CONECT      CAO    3 CAI  NAK  CAM
CONECT      CAP    3 CAH  CAI  CAQ
CONECT      CAQ    3 CAG  NAK  CAP
CONECT      SAR    4 CAB  OAD  OAE  NAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAJ    1 NAJ
END   
HET    A8D             29
HETNAM     A8D 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
FORMUL      A8D    C11 H11 N2 O4 S1

RESIDUE   A8E     17
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      N      3 CA   HN   HNA
CONECT      OXT    2 C    HXT
CONECT      BR     1 CG
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 BR   CB   CD1
CONECT      CD1    3 CG   HD1 HD1A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
END   
HET    A8E             17
HETNAM     A8E (2S)-2-amino-4-bromopent-4-enoic acid
FORMUL      A8E    C5 H8 Br1 N1 O2

RESIDUE   A8M     50
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C4   H2   H2A
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    A8M             50
HETNAM     A8M 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladen
HETNAM   2 A8M osine
FORMUL      A8M    C15 H25 N7 O3

RESIDUE   A8N     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   N10  C16
CONECT      N10    3 C5   C9  H101
CONECT      N11    3 C7   C17  H11
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C9   C15 H161 H162
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    4 C24 H251 H252 H253
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 N10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H253    1 N25
END   
HET    A8N             57
HETSYN     A8N (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROAC
HETSYN   2 A8N RIDINIUM
HETNAM     A8N N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
FORMUL      A8N    C21 H33 N3 2+

RESIDUE   A8P     86
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N11  N18
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  N14  N44
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  N18
CONECT      N18    3 C10  C17  C19
CONECT      C19    4 N18  C20  O23  H19
CONECT      C20    4 C19  C21  O43  H20
CONECT      C21    4 C20  C22  O42  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C19  C22
CONECT      C24    4 C22  O25  H24 H24A
CONECT      O25    2 C24  P26
CONECT      P26    4 O25  O27  O28  O29
CONECT      O27    2 P26 HO27
CONECT      O28    1 P26
CONECT      O29    2 P26  P30
CONECT      P30    4 O29  O31  O32  O33
CONECT      O31    2 P30 HO31
CONECT      O32    1 P30
CONECT      O33    2 P30  C34
CONECT      C34    4 O33  C35  H34 H34A
CONECT      C35    4 C34  C36  N39  H35
CONECT      C36    4 C35  C37  O41  H36
CONECT      C37    4 C36  C38  O40  H37
CONECT      C38    4 C37  N39  H38 H38A
CONECT      N39    4 C35  C38 H39A H39B
CONECT      O40    2 C37 HO40
CONECT      O41    2 C36 HO41
CONECT      O42    2 C21 HO42
CONECT      O43    2 C20 HO43
CONECT      N44    3 C13 HN44 HN4A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H81    1 C8
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
xxCONECT     HO27    1 O27
xxCONECT     HO31    1 O31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H39A    1 N39
CONECT     HO40    1 O40
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
CONECT     HN44    1 N44
CONECT     HN4A    1 N44
CONECT      H9     1 N9
CONECT      H82    1 C8
CONECT      H1B    1 C1
CONECT      H2A    1 C2
CONECT     H39B    1 N39
END   
HET    A8P             86
HETNAM     A8P 8-n-octylamino-adenosine diphosphate hydroxypyrrolidine
HETNAM   2 A8P diol
FORMUL      A8P    C23 H42 N7 O12 P2 1+

RESIDUE   A8S     39
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     4 C3   H6   H6A  H6B
CONECT      C7     4 C5   O7   C8   C12
CONECT      O7     2 C7   HO7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 C1  HO11
CONECT      C12    4 C7   C11  C14  C15
CONECT      O12    1 C1
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     H13B    1 C13
END   
HET    A8S             39
HETSYN     A8S (+)-abscisic acid,  (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-tri
HETSYN   2 A8S methyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadieno
HETSYN   3 A8S ic acid
HETNAM     A8S (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex
HETNAM   2 A8S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid
FORMUL      A8S    C15 H20 O4

RESIDUE   A91     39
CONECT      C1     3 C2   O5   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   O5   O6
CONECT      O5     2 C1   C4
CONECT      O6     1 C4
CONECT      N7     3 N3   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    2 C10  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  C23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  N24
CONECT      N22    2 C17  C21
CONECT      C23    4 C19 H231 H232 H233
CONECT      N24    3 C21 H241 H242
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    A91             39
HETNAM     A91 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}A
HETNAM   2 A91 MINO)-1,3-OXAZOL-2(3H)-ONE
FORMUL      A91    C17 H15 N5 O2

RESIDUE   A92     44
CONECT      F      1 C12
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C7   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C1   C11  H5
CONECT      C6     3 C9   C12  H6
CONECT      C7     3 C2   C12  C13
CONECT      C8     3 C3   C10  C14
CONECT      C9     3 C4   C6   C19
CONECT      C10    3 C8   C11  N20
CONECT      C11    3 C5   C10  N21
CONECT      C12    3 F    C6   C7
CONECT      C13    3 C7   N20  N21
CONECT      C14    3 C8   N23  O24
CONECT      C15    4 C16  C17  H15 H15A
CONECT      C16    4 C15  C18  H16 H16A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C18    4 C16  N22  H18 H18A
CONECT      C19    4 C9   C17  N22  H19
CONECT      N20    3 C10  C13 HN20
CONECT      N21    2 C11  C13
CONECT      N22    3 C18  C19 HN22
CONECT      N23    3 C14 HN23 HN2A
CONECT      O24    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT     HN22    1 N22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    A92             44
HETNAM     A92 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimida
HETNAM   2 A92 zole-7-carboxamide
FORMUL      A92    C19 H19 F1 N4 O1

RESIDUE   A93     46
CONECT      CAE    3 OAE  CAQ  O3
CONECT      OAE    1 CAE
CONECT      CAQ    3 CAE  CAI  CAM
CONECT      CAI    3 CAQ  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAR    3 CAJ  CAM  CAF
CONECT      CAM    3 CAQ  CAR  HAM
CONECT      CAF    3 CAR  CAG  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAS    3 CAG  CAL  CAK
CONECT      CAL    3 CAS  CAO  HAL
CONECT      CAO    3 CAL  CAB  CAP
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAP    3 CAO  OAD  CAN
CONECT      OAD    2 CAP HOAD
CONECT      CAN    3 CAP  CAA  CAK
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAK    3 CAS  CAN  HAK
CONECT      O3     2 CAE  C18
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      C18    3 O3   C19  C23
CONECT      C19    3 C18  C20  H16
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  F1
CONECT      C22    3 C21  C23  H18
CONECT      C23    3 C18  C22  H19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      F1     1 C21
CONECT      H18    1 C22
CONECT      H19    1 C23
END   
HET    A93             46
HETSYN     A93 (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benz
HETSYN   2 A93 oate
HETNAM     A93 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)e
HETNAM   2 A93 thenyl]benzoate
FORMUL      A93    C23 H19 F1 O3

RESIDUE   A94     46
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      N8     3 C3  HN81 HN82
CONECT      C9     4 C5   N10  H91  H92
CONECT      N10    3 C9   S11 HN10
CONECT      S11    4 N10  O12  O13  C26
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    4 C15  O18 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C14  C17
CONECT      O19    1 C17
CONECT      C20    3 C16  N21  H20
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 S11  C25  C27
CONECT      C27    3 C22  C26  H27
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    A94             46
HETNAM     A94 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-O
HETNAM   2 A94 XODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFON
HETNAM   3 A94 AMIDE
FORMUL      A94    C17 H19 N5 O4 S1

RESIDUE   A96     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   H6
CONECT      N10    3 C3   C11 HN10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  O21
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17 CL24
CONECT      O21    2 C14  N22
CONECT      N22    2 O21  C23
CONECT      C23    3 C15  N22  N25
CONECT     CL24    1 C18
CONECT      N25    3 C23  C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C26  C30  H31
CONECT      C36    4 C30  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN10    1 N10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    A96             41
HETNAM     A96 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl
HETNAM   2 A96 ]amino}-1,2-benzisoxazole-7-carboxamide
FORMUL      A96    C19 H11 Cl1 F3 N5 O2

RESIDUE   A99     65
CONECT      C'     4 O2G  C3'  CM'  H'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      O'L    1 N2'
CONECT      O'M    1 N2'
CONECT      C1'    3 C2'  C6'  H1'
CONECT      O1A    1 PA
CONECT      C1B    4 N9   C2B  O4'  H1B
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H1G
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 O'L  O'M  C2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA   H2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB   HBB
CONECT      O2G    2 C'   PG
CONECT      C3'    3 C'   C2'  C4'
CONECT      O3'    2 C3B HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O4'    2 C1B  C4B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      C6'    3 C1'  C5'  H6'
CONECT      CM'    4 C'   HM' HM'A HM'B
CONECT      H'     1 C'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
xxCONECT      H2A    1 O2A
xxCONECT      HBB    1 O2B
xxCONECT      H1G    1 O1G
END   
HET    A99             65
HETNAM     A99 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-n
HETNAM   2 A99 itrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phospho
HETNAM   3 A99 ryl]adenosine
FORMUL      A99    C18 H23 N6 O15 P3

RESIDUE   A9D     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 O2   C3   OG
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C3   C6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 C1   CB
CONECT      C10    4 C8   C11  N14  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C10  C13  C15
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H20
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H20    1 O17
CONECT      HXT    1 OXT
END   
HET    A9D             45
HETNAM     A9D (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolin
HETNAM   2 A9D ate
FORMUL      A9D    C14 H21 N3 O7

RESIDUE   A9M     70
CONECT      C1     3 O1   C2   NAX
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C22    4 C23  OAC  H22 H22A
CONECT      C23    4 C22  NAX  H23 H23A
CONECT      OAC    2 C22 HOAC
CONECT      NAX    3 C1   C23 HNAX
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HOAC    1 OAC
CONECT     HNAX    1 NAX
END   
HET    A9M             70
HETNAM     A9M N-(2-hydroxyethyl)icosanamide
FORMUL      A9M    C22 H45 N1 O2

RESIDUE   A9N     37
CONECT      O3     1 S
CONECT      S      4 O3   O2   N2   C11
CONECT      O2     1 S
CONECT      N2     3 S    C13  H2
CONECT      C13    4 N2   C15  C14  H13
CONECT      C15    3 C13  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C11    3 S    C9   C12
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C12    3 C11  C6   H12
CONECT      C6     3 C7   C12  C5
CONECT      C5     3 C6   C2   C3
CONECT      C2     3 C5   C1   N1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     3 C5   C4   O1
CONECT      C4     4 C3  H41C H42C H43C
CONECT      O1     2 C3   N1
CONECT      N1     2 C2   O1
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    A9N             37
HETNAM     A9N N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-
HETNAM   2 A9N 2-METHYL-BENZENESULFONAMIDE
FORMUL      A9N    C15 H16 N2 O3 S1

RESIDUE   A9O     27
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     3 C5   N    C6
CONECT      N      2 C4   O
CONECT      O      2 N    C3
CONECT      C6     3 C4   C3   C7
CONECT      C3     3 O    C6   C2
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    A9O             27
HETNAM     A9O 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE
FORMUL      A9O    C12 H13 N1 O1

RESIDUE   A9P     24
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     3 C5   N    C6
CONECT      N      2 C4   O
CONECT      O      2 N    C3
CONECT      C6     3 C4   C3   C7
CONECT      C3     3 O    C6   C2
CONECT      C2     4 C3  H21C H22C H23C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    A9P             24
HETNAM     A9P 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE
FORMUL      A9P    C11 H11 N1 O1

RESIDUE   A9S     39
CONECT      O3     1 C10
CONECT      C10    3 O3   O1   C11
CONECT      O1     2 C10  H1
CONECT      C11    3 C10  C12  H2
CONECT      C12    3 C11  C15  C8
CONECT      C15    4 C12  H3   H4   H5
CONECT      C8     3 C12  C9   H6
CONECT      C9     3 C8   C5   H7
CONECT      C5     4 C9   O4   C6   C4
CONECT      O4     2 C5   H8
CONECT      C6     4 C5   C14  C13  C1
CONECT      C14    4 C6   H9   H10  H11
CONECT      C13    4 C6   H12  H13  H14
CONECT      C1     4 C6   C2   H15  H16
CONECT      C4     3 C5   C7   C3
CONECT      C7     4 C4   H17  H18  H19
CONECT      C3     3 C4   C2   H20
CONECT      C2     3 C1   C3   O2
CONECT      O2     1 C2
CONECT      H1     1 O1
CONECT      H2     1 C11
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 O4
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C3
END   
HET    A9S             39
HETNAM     A9S (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex
HETNAM   2 A9S -2-en-1-yl]-3-methylpenta-2,4-dienoic acid
FORMUL      A9S    C15 H20 O4

RESIDUE   A9T     61
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1  H11N H12N
CONECT      O1     2 C12  CAS
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C4   C5
CONECT      C4     3 C3   N3   C6
CONECT      N4     3 C5   C6   H4
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C19  NBG H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17  CAS  H18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  NBG H161 H162
CONECT      NBG    3 C20  C16  C21
CONECT      CAS    4 O1   C18 HAS1 HAS2
CONECT      OAB    1 C1
CONECT      C22    3 C23  C21  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  CL1
CONECT      C26    3 C25  C27  H26
CONECT      CL1    1 C25
CONECT      C21    4 NBG  C22  H21  H22
CONECT      C27    3 C22  C26  H27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H27    1 C27
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    A9T             61
HETNAM     A9T 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)
HETNAM   2 A9T -1H-BENZIMIDAZOLE-5-CARBOXAMIDE
FORMUL      A9T    C27 H27 Cl1 N4 O2

RESIDUE   A9U     61
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1  H11N H12N
CONECT      O1     2 C12  CAS
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C5   HA
CONECT      C4     3 C3   N3   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C19  NBH H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17  CAS  H18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  NBH H161 H162
CONECT      NBH    3 C20  C16  C21
CONECT      CAS    4 O1   C18 HAS1 HAS2
CONECT      OAB    1 C1
CONECT      C22    3 C23  C21  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C21    4 NBH  C22  H21  H22
CONECT      C27    3 C22  C26  H27
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H27    1 C27
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HA     1 N3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    A9U             61
HETNAM     A9U 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIM
HETNAM   2 A9U IDAZOLE-6-CARBOXAMIDE
FORMUL      A9U    C27 H28 N4 O2

RESIDUE   A9Z     48
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP2    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 C3'  N1T  C1'  H7
CONECT      N1T    3 C2'  C5T  N2T
CONECT      C5T    3 N1T  C4T  H8
CONECT      C4T    3 C5T  C6T  N3T
CONECT      C6T    4 C4T  C7T  H9   H10
CONECT      C7T    4 C6T  H11  H12  H13
CONECT      N3T    2 C4T  N2T
CONECT      N2T    2 N1T  N3T
CONECT      C1'    4 C2'  O4'  N9   H14
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H15
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H16
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H17  H18
CONECT      OP3    2 P    H19
CONECT      H1     1 OP2
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C2'
CONECT      H8     1 C5T
CONECT      H9     1 C6T
CONECT      H10    1 C6T
CONECT      H11    1 C7T
CONECT      H12    1 C7T
CONECT      H13    1 C7T
CONECT      H14    1 C1'
CONECT      H15    1 C8
CONECT      H16    1 C2
CONECT      H17    1 N6
CONECT      H18    1 N6
xxCONECT      H19    1 OP3
END   
HET    A9Z             48
HETNAM     A9Z 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'
HETNAM   2 A9Z -(dihydrogen phosphate)
FORMUL      A9Z    C14 H19 N8 O6 P1

RESIDUE    AA     26
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  N9
CONECT      N10    3 C11  C14  H10
CONECT      C11    3 C5   N10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   N10  C13
CONECT      N9     3 C9   H91  H92
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H91    1 N9
CONECT      H92    1 N9
END   
HET    AA              26
HETNAM     AA  9-AMINOACRIDINE
FORMUL      AA     C13 H11 N2 1+

RESIDUE   AA0     73
CONECT      C3     3 C4   C35  H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C20
CONECT      C9     3 N10  C33  O39
CONECT      N10    3 C9   C11  C20
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C28  C24
CONECT      C28    4 N23  C27 H281 H282
CONECT      C27    4 C28  O26 H271 H272
CONECT      O26    2 C27  C25
CONECT      C25    4 O26  C24 H251 H252
CONECT      C24    4 N23  C25 H241 H242
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C20    3 N6   N10  H20
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C3   C34  N31
CONECT      C41    4 C40  N31 H411 H412
CONECT      C40    4 C41  N39 H401 H402
CONECT      N31    3 C35  C41  C37
CONECT      N39    3 C40  C38  C43
CONECT      C38    4 N39  C37 H381 H382
CONECT      O39    1 C9
CONECT      C37    4 N31  C38 H371 H372
CONECT      C43    4 N39 H431 H432 H433
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    AA0             73
HETNAM     AA0 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylide
HETNAM   2 AA0 ne-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-
HETNAM   3 AA0 carboxamide
FORMUL      AA0    C30 H33 N7 O3

RESIDUE   AA1     29
CONECT      N3     3 N6  H3N1 H3N2
CONECT      C4     3 O5   N6   C11
CONECT      O5     1 C4
CONECT      N6     3 N3   C4   C7
CONECT      C7     4 N6   C8  H7C1 H7C2
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8   H10
CONECT      C11    4 C4   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AA1             29
HETNAM     AA1 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
FORMUL      AA1    C8 H14 N2 O5

RESIDUE   AA2     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N19
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6  CL20
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C18  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C2   C13  H19
CONECT     CL20    1 C5
CONECT      C21    4 C10  C22  C23  N24
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C21 H241 H242
CONECT      C25    4 C16  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C32
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 N19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    AA2             62
HETSYN     AA2 4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MO
HETSYN   2 AA2 RPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
HETNAM     AA2 4-ARYL-2-PHENYLAMINO PYRIMIDINE
FORMUL      AA2    C25 H30 Cl1 N5 O1

RESIDUE   AA3     16
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    AA3             16
HETNAM     AA3 2-AMINOBUTYRIC ACID
FORMUL      AA3    C4 H9 N1 O2

RESIDUE   AA4     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   OE   HD2  HD3
CONECT      OE     2 CD   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 OE
CONECT      HXT    1 OXT
END   
HET    AA4             20
HETNAM     AA4 2-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      AA4    C5 H11 N1 O3

RESIDUE   AA5     43
CONECT      N      2 CA   C4A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O2     2 C    HO2
CONECT      C2     3 C2A  C3   N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N    C4   H4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3     2 C3   HO3
CONECT      O3P    2 P    H3P
CONECT      O4P    2 C5A  P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 O2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT      H2P    1 O2P
CONECT      HO3    1 O3
xxCONECT      H3P    1 O3P
END   
HET    AA5             43
HETNAM     AA5 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]
HETNAM   2 AA5 METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
FORMUL      AA5    C13 H19 N2 O7 P1 S1

RESIDUE   AA6     34
CONECT      N      3 CA   CN   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  NE
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  OZ
CONECT      CZ1    3 CE1  CE2  OH1
CONECT      OZ     2 CE2  HOZ
CONECT      OH1    2 CZ1  HO1
CONECT      NE     3 CD1  CZ2  HNE
CONECT      CZ2    4 NE   OH2  HZ1  HZ2
CONECT      OH2    2 CZ2  HO2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOZ    1 OZ
CONECT      HO1    1 OH1
CONECT      HNE    1 NE
CONECT      HZ1    1 CZ2
CONECT      HZ2    1 CZ2
CONECT      HO2    1 OH2
CONECT      HXT    1 OXT
END   
HET    AA6             34
HETNAM     AA6 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-ME
HETNAM   2 AA6 THYLAMINO-PROPIONIC ACID
FORMUL      AA6    C11 H16 N2 O5

RESIDUE   AA7     77
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    AA7             77
HETNAM     AA7 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMI
HETNAM   2 AA7 NE
FORMUL      AA7    C33 H40 N4

RESIDUE   AA8     86
CONECT      O6     1 C24
CONECT      C24    3 O6   O5   C23
CONECT      O5     2 C24  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C31  C21
CONECT      C31    4 C22  H3   H4   H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C30  C19  H8
CONECT      C30    4 C20  H9   H10  H11
CONECT      C19    4 C20  O4   C18  H12
CONECT      O4     2 C19  H13
CONECT      C18    4 C19  C29  C17  H14
CONECT      C29    4 C18  H15  H16  H17
CONECT      C17    3 C18  O3   C16
CONECT      O3     1 C17
CONECT      C16    4 C17  C28  C15  H18
CONECT      C28    4 C16  H19  H20  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C27  C13
CONECT      C27    4 C14  H23  H24  H25
CONECT      C13    3 C14  C12  H26
CONECT      C12    3 C13  C11  H27
CONECT      C11    4 C12  C10  H28  H29
CONECT      C10    4 C11  C26  C9   H30
CONECT      C26    4 C10  H31  H32  H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C25  C7
CONECT      C25    4 C8   H36  H37  H38
CONECT      C7     3 C8   C6   H39
CONECT      C6     3 C7   C5   H40
CONECT      C5     4 C6   O2   C4   H42
CONECT      O2     2 C5   H43
CONECT      C4     4 C5   C3   H44  H45
CONECT      C3     4 C4   C2   H46  H35
CONECT      C2     4 C3   C1   H47  H41
CONECT      C1     3 C2   O1   O1'
CONECT      O1     1 C1
CONECT      O1'    2 C1   H48
CONECT      H1     1 O5
CONECT      H2     1 C23
CONECT      H3     1 C31
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C30
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C19
CONECT      H13    1 O4
CONECT      H14    1 C18
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C16
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C15
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C13
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C9
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C7
CONECT      H40    1 C6
CONECT      H42    1 C5
CONECT      H43    1 O2
CONECT      H44    1 C4
CONECT      H45    1 C4
CONECT      H46    1 C3
CONECT      H47    1 C2
CONECT      H48    1 O1'
CONECT      H35    1 C3
CONECT      H41    1 C2
END   
HET    AA8             86
HETNAM     AA8 Anguinomycin A, bound form
FORMUL      AA8    C31 H48 O7

RESIDUE   AA9     93
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N36
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  O22  C23  H21
CONECT      O22    2 C21  H22
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      N36    3 C6   C37  S43
CONECT      C37    3 N36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      S43    4 N36  C44  O45  O46
CONECT      C44    4 S43 H441 H442 H443
CONECT      O45    1 S43
CONECT      O46    1 S43
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    AA9             93
HETNAM     AA9 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXO
HETNAM   2 AA9 ETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYL
HETNAM   3 AA9 AMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
FORMUL      AA9    C35 H47 N5 O5 S1

RESIDUE   AAA     39
CONECT      C1     3 C1A  C2   C6
CONECT      C1A    3 C1   C1B  O1B
CONECT      C1B    4 C1A H1B1 H1B2 H1B3
CONECT      O1B    1 C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C8A  C9   H8
CONECT      C8A    3 C8   N8B  O8B
CONECT      N8B    3 C8A HN81 HN82
CONECT      O8B    1 C8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   BR1  C11
CONECT      BR1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  BR2
CONECT      BR2    1 C14
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     HN81    1 N8B
CONECT     HN82    1 N8B
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    AAA             39
HETNAM     AAA (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
FORMUL      AAA    C17 H16 Br2 N2 O2

RESIDUE   AAB     24
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AAB             24
HETNAM     AAB 2-DEOXY-5-PHOSPHORIBOSE GROUP
FORMUL      AAB    C5 H11 O7 P1

RESIDUE   AAC     15
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      C3     3 C4   N1   O3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    AAC             15
HETNAM     AAC ACETYLAMINO-ACETIC ACID
FORMUL      AAC    C4 H7 N1 O3

RESIDUE   AAD     45
CONECT      C4'    4 O4'  C3'  C5'  HC4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HC3
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 O4'  C2'  N9   HC1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3  HC2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N2     3 O2  HN21 HN22
CONECT      O2     2 N2   CB
CONECT      CB     4 O2   CG  HCB1 HCB2
CONECT      CG     4 CB   SD  HCG1 HCG2
CONECT      SD     3 CG   CE   C5'
CONECT      CE     4 SD  HCE1 HCE2 HCE3
CONECT      C5'    4 C4'  SD  HC51 HC52
CONECT      HC4    1 C4'
CONECT      HC3    1 C3'
CONECT      HO3    1 O3'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC1    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC2A    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
END   
HET    AAD             45
HETSYN     AAD 5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSI
HETSYN   2 AAD NE; [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL
HETSYN   3 AAD )SULFONIUM
HETNAM     AAD (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROX
HETNAM   2 AAD Y-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM
FORMUL      AAD    C13 H21 N6 O4 S1 1+

RESIDUE   AAE     13
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O8   C9
CONECT      O8     1 C5
CONECT      C9     4 C5   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AAE             13
HETNAM     AAE ACETOACETIC ACID
FORMUL      AAE    C4 H6 O3

RESIDUE   AAF     58
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   N15  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C10  C13
CONECT      C10    4 N8   C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N8   C12 H131 H132
CONECT      C14    4 C10  N18 H141 H142
CONECT      N15    3 C9   C16 HN15
CONECT      C16    3 N15  O17  N19
CONECT      O17    1 C16
CONECT      N18    3 C14 H181 H182
CONECT      N19    3 C16  C20 HN19
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN15    1 N15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    AAF             58
HETNAM     AAF METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDI
HETNAM   2 AAF N-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]A
HETNAM   3 AAF MINO}BENZOATE
FORMUL      AAF    C20 H29 N5 O4

RESIDUE   AAG     31
CONECT      N1     3 C1   C8   HN1
CONECT      C1     4 N1   C2   C3   HC1
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      N2     3 C5   C6   HN2
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      C3     3 C1   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      C8     3 N1   C9   O4
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      O4     1 C8
CONECT      HN1    1 N1
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HO2    1 O2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
END   
HET    AAG             31
HETNAM     AAG N-ALPHA-L-ACETYL-ARGININE
FORMUL      AAG    C8 H16 N4 O3

RESIDUE   AAH     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C17
CONECT      C12    4 N11  P13 H121 H122
CONECT      P13    4 C12  O14  O15  O16
CONECT      O14    1 P13
CONECT      O15    2 P13  HO5
CONECT      O16    2 P13  HO6
CONECT      C17    4 N11  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  HO2
CONECT      O23    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      HO5    1 O15
xxCONECT      HO6    1 O16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO2    1 O22
END   
HET    AAH             42
HETNAM     AAH 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPH
HETNAM   2 AAH ONIC ACID
FORMUL      AAH    C13 H19 N2 O7 P1

RESIDUE   AAI     43
CONECT      C1     3 N2   N5   C13
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   N5   C9
CONECT      N5     2 C1   C4
CONECT      C6     3 C3   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C6   N11  O12
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 C10
CONECT      C13    4 C1   C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17  C19
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    4 N16  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    AAI             43
HETSYN     AAI 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxy
HETSYN   2 AAI lic acid amide
HETNAM     AAI trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpipe
HETNAM   2 AAI ridinium
FORMUL      AAI    C16 H22 N4 O1

RESIDUE   AAL     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    AAL             21
HETNAM     AAL 3,6-ANHYDRO-L-GALACTOSE
FORMUL      AAL    C6 H10 O5

RESIDUE   AAM     37
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N9A    2 C8A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    3 C8A  C5A  C1'
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N7A  O5'  C2'  H1'
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    AAM             37
HETNAM     AAM ALPHA-ADENOSINE MONOPHOSPHATE
FORMUL      AAM    C10 H14 N5 O7 P1

RESIDUE   AAN     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4'  O3'  O4'
CONECT      O3'    1 N4'
CONECT      O4'    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    AAN             20
HETNAM     AAN 2-(4-NITROPHENYL)ACETIC ACID
FORMUL      AAN    C8 H7 N1 O4

RESIDUE   AAO    129
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H11
CONECT      O3A    2 C3A  H10
CONECT      O4A    2 C4A  H9
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H13
CONECT      O3B    2 C3B  H12
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H6
CONECT      O3C    2 C3C  H7
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H8
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H15
CONECT      O3H    2 C3H  H14
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  C4T
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      C1T    4 C2T  O1T  O5T  H1T
CONECT      C2T    4 C1T  C3T  O2T  H2T
CONECT      C3T    4 C2T  C4T  O3T  H3T
CONECT      C4T    4 O1G  C3T  C5T  H4T
CONECT      C5T    4 C4T  C6T  O5T  H5T
CONECT      C6T    4 C5T  O6T H6T1 H6T2
CONECT      O1T    2 C1T  H5
CONECT      O2T    2 C2T  H4
CONECT      O3T    2 C3T  H3
CONECT      O5T    2 C1T  C5T
CONECT      O6T    2 C6T  H6T
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H11    1 O2A
CONECT      H10    1 O3A
CONECT      H9     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H13    1 O2B
CONECT      H12    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H6     1 O2C
CONECT      H7     1 O3C
CONECT      H8     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H15    1 O2H
CONECT      H14    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
CONECT      H1T    1 C1T
CONECT      H2T    1 C2T
CONECT      H3T    1 C3T
CONECT      H4T    1 C4T
CONECT      H5T    1 C5T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT      H5     1 O1T
CONECT      H4     1 O2T
CONECT      H3     1 O3T
CONECT      H6T    1 O6T
END   
HET    AAO            129
HETSYN     AAO 4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]
HETSYN   2 AAO -5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN
HETSYN   3 AAO O}HEXOPYRANOSYL-(1->4)HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
HETNAM     AAO ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      AAO    C37 H63 N1 O28

RESIDUE   AAP     39
CONECT      C      3 CA   O    N
CONECT      CA     4 C    C1   N'   HA
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL2    1 C2
CONECT      CL6    1 C6
CONECT      N'     3 CA   C1'  HN'
CONECT      C1'    3 N'   C2'  C6'
CONECT      C2'    3 C1'  C3'  C'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     3 C2'  O'   CM'
CONECT      O'     1 C'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN'    1 N'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    AAP             39
HETNAM     AAP ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANIL
HETNAM   2 AAP INO)ACETAMIDE
FORMUL      AAP    C17 H16 Cl2 N2 O2

RESIDUE   AAQ     48
CONECT      N1     3 C3   C17  HN1
CONECT      C3     3 N1   C2   C16
CONECT      C2     3 C3   C4   H2
CONECT      C4     3 C2   C5   C19
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   C7   C16
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      N2     3 C8   C9   HN2
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C3   C6   N3
CONECT      N3     2 C16  C17
CONECT      C17    3 N1   N3   N4
CONECT      N4     3 C17  C1   HN4
CONECT      C1     4 N4   H1   H1A  H1B
CONECT      N5     2 C5   C18
CONECT      C18    3 N5   N6   N7
CONECT      N6     3 C18  HN6 HN6A
CONECT      N7     3 C18  C19  HN7
CONECT      C19    3 C4   N7   O1
CONECT      O1     1 C19
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
END   
HET    AAQ             48
HETNAM     AAQ 6-amino-4-[2-(benzylamino)ethyl]-2-(methylamino)-1,7-di
HETNAM   2 AAQ hydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AAQ    C19 H21 N7 O1

RESIDUE   AAR     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    AAR             28
HETNAM     AAR ARGININEAMIDE
FORMUL      AAR    C6 H16 N5 O1 1+

RESIDUE   AAS     26
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   O3   O4
CONECT      C8     4 C7   H81  H82  H83
CONECT      HG     2 C3   O3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 C7   HG
CONECT      O4     1 C7
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AAS             26
HETNAM     AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AAS    C8 H10 Hg1 N2 O4 S1

RESIDUE   AAT     58
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB  HCA1 HCA2
CONECT      CB     3 CA   CG   HCB
CONECT      CG     3 CB   SD   C11
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  O2'  C1' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C1'    4 O4'  C2'  N9  H1'C
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 CG   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15 H161 H162
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HCB    1 CB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H1'C    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    AAT             58
HETNAM     AAT S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE
FORMUL      AAT    C18 H29 N7 O3 S1

RESIDUE   AAU     86
CONECT      C1     4 O2  H11A H12A H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C46
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C44
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   C31
CONECT      C8     4 N7   C9   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8   O17  C18  H16
CONECT      O17    2 C16  H17
CONECT      C18    4 C16  N19 H181 H182
CONECT      N19    3 C18  N20  C33
CONECT      N20    3 N19  C21  C31
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  C23  C30
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O26  C27
CONECT      O26    2 C25  H26
CONECT      C27    3 C25  O28  C30
CONECT      O28    2 C27  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      C30    3 C22  C27  H30
CONECT      C31    3 N7   N20  O32
CONECT      O32    1 C31
CONECT      C33    3 N19  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C43
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C42
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C37  C42  H43
CONECT      C44    3 C5   C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C3   C45  O47
CONECT      O47    2 C46  H47
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 O41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 O47
END   
HET    AAU             86
HETNAM     AAU (5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYB
HETNAM   2 AAU ENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN
HETNAM   3 AAU -3-ONE
FORMUL      AAU    C36 H39 N3 O8

RESIDUE   AAV     57
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C8     3 N5   C9   C31
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  C32
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  H13
CONECT      N14    3 C13  C15  C30
CONECT      C15    3 N14  C16  C28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  C26
CONECT      N18    3 C19  C25  H18
CONECT      C19    3 C17  N18  O20
CONECT      O20    1 C19
CONECT      C22    3 C23  C25  H22
CONECT      C23    3 C22  O24  H23
CONECT      O24    2 C23  N29
CONECT      C25    3 N18  C22  N29
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C15  C27  C29
CONECT      C29    4 C28 H281 H282 H283
CONECT      N29    2 O24  C25
CONECT      C30    3 N14  O31  C32
CONECT      C31    3 C8   C32  H31
CONECT      O31    1 C30
CONECT      C32    3 C11  C30  C31
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C29
CONECT     H282    1 C29
CONECT     H283    1 C29
CONECT      H31    1 C31
CONECT      H18    1 N18
END   
HET    AAV             57
HETNAM     AAV N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-
HETNAM   2 AAV 4-oxo-quinazolin-3-yl]benzamide
FORMUL      AAV    C24 H24 N6 O3

RESIDUE   AAX     58
CONECT      O29    1 S27
CONECT      S27    4 O29  O28  N30  C6
CONECT      O28    1 S27
CONECT      N30    3 S27  C31  H30
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C34  C33  H32
CONECT      C34    4 C32  C33 H341 H342
CONECT      C33    4 C32  C34 H331 H332
CONECT      C6     3 S27  C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N9
CONECT      C3     3 C4   C8   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H11 H12A  H13
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O14  N11
CONECT      O14    2 C10  C13
CONECT      C13    3 O14  C12  C15
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C10  C12
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  C21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C21    3 C19  C26  C22
CONECT      C26    3 C21  N25  H26
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    AAX             58
HETNAM     AAX N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDIN
HETNAM   2 AAX YL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
FORMUL      AAX    C25 H24 N4 O4 S1

RESIDUE   AAY     93
CONECT      O52    1 C51
CONECT      C51    3 O52  C53  O50
CONECT      C53    4 C51  C62  C55  H53
CONECT      C62    4 C53 H621 H622 H623
CONECT      C55    4 C53  C58 H551 H552
CONECT      C58    4 C55 H581 H582 H583
CONECT      O50    2 C51  C26
CONECT      C26    4 O50  C28  C24  H26
CONECT      C28    4 C26  C31 H281 H282
CONECT      C31    4 C28  C46  C33  H31
CONECT      C46    4 C31 H461 H462 H463
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C24  C36
CONECT      C24    4 C26  C35  C22  H24
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    4 C38  C42  C22  H40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C22    4 C24  C40  C19  H22
CONECT      C19    4 C22  C16 H191 H192
CONECT      C16    4 C19  C2  H161 H162
CONECT      C2     4 C16  N1   C4   H2
CONECT      N1     3 C2   C12  C66
CONECT      C12    3 N1   O13  C9
CONECT      O13    1 C12
CONECT      C9     4 C12  C7   H91 H92A
CONECT      C7     4 C9   O14  C4   H7
CONECT      O14    2 C7   H14
CONECT      C4     4 C2   C7   H41  H42
CONECT      C66    4 N1   C69 H661 H662
CONECT      C69    3 C66  C92  C70
CONECT      C92    3 C69  C90  H92
CONECT      C90    3 C92  C73  H90
CONECT      C73    3 C90  C74  C72
CONECT      C74    3 C73  C85  C75
CONECT      C85    4 C74  O88 H851 H852
CONECT      O88    2 C85  H88
CONECT      C75    3 C74  O80  C76
CONECT      O80    2 C75  C81
CONECT      C81    4 O80 H811 H812 H813
CONECT      C76    3 C75  C78  H76
CONECT      C78    3 C76  C72  H78
CONECT      C72    3 C73  C78  C70
CONECT      C70    3 C69  C72  H70
CONECT      H53    1 C53
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT      H24    1 C24
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H22    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT     H92A    1 C9
CONECT      H7     1 C7
CONECT      H14    1 O14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H92    1 C92
CONECT      H90    1 C90
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT      H88    1 O88
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H70    1 C70
END   
HET    AAY             93
HETSYN     AAY LFA703
HETNAM     AAY 8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXYMETHYL)-6-METHOXY-2-
HETNAM   2 AAY NAPHTHYL]METHYL}-6-OXOPIPERIDIN-2-YL)ETHYL]-3,7-DIMETHY
HETNAM   3 AAY L-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL 2-METHYLBUTANOA
HETNAM   4 AAY TE
FORMUL      AAY    C37 H49 N1 O6

RESIDUE   AAZ     52
CONECT      O4     1 S3
CONECT      S3     4 O4   O5   C2   C6
CONECT      O5     1 S3
CONECT      C2     4 S3   C1  H21A H22A
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C6     3 S3   C7   C31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C12
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    3 C9   C31  N13
CONECT      C31    3 C6   C12  H31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  N15  O18
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C14  C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  C26  N30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C25  C29
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H31    1 C31
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    AAZ             52
HETNAM     AAZ N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL
HETNAM   2 AAZ )PHENYL]-1,3-OXAZOL-2-AMINE
FORMUL      AAZ    C23 H21 N3 O4 S1

RESIDUE   AB0     48
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  O17 H201 H202
CONECT      O17    2 C20  C14
CONECT      C14    4 O17  C15  C13  H14
CONECT      C15    4 C14  C10 H151 H152
CONECT      C10    4 C15  O11  C09  H10
CONECT      O11    2 C10  C05
CONECT      C05    4 O11  C06  C04  H05
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C01  H07
CONECT      C01    3 C07  C02  H01
CONECT      C02    4 C01  O03 H021 H022
CONECT      O03    2 C02  C04
CONECT      C04    4 C05  O03  C08  H04
CONECT      C08    4 C04  O16  C09  H08
CONECT      O16    2 C08  H16
CONECT      C09    4 C10  C08  O12  H09
CONECT      O12    2 C09  C13
CONECT      C13    4 C14  O12  C18  H13
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    3 C18  O23  O24
CONECT      O23    2 C19  H23
CONECT      O24    1 C19
CONECT      H23    1 O23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H13    1 C13
CONECT      H09    1 C09
CONECT      H08    1 C08
CONECT      H16    1 O16
CONECT      H04    1 C04
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H01    1 C01
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AB0             48
HETSYN     AB0 CIGUATOXIN ABC RING FRAGMENT
HETNAM     AB0 3,7:6,10:9,14-TRIANHYDRO-2,5,11,12,13-PENTADEOXY-4-O-(M
HETNAM   2 AB0 ETHOXYMETHYL)-L-ARABINO-L-ALLO-TETRADEC-12-ENONIC ACID
FORMUL      AB0    C16 H24 O8

RESIDUE   AB1     94
CONECT      C1     4 N2   C37  H2   H3
CONECT      C2     4 N1   C37  H4   H5
CONECT      N1     3 C2   C3   C10
CONECT      C3     3 N1   N2   O1
CONECT      N2     3 C1   C3   H8
CONECT      C4     3 C5   C9   C29
CONECT      C5     3 C4   C6   H30
CONECT      C6     3 C5   C7   H31
CONECT      C7     3 C6   C8   H32
CONECT      C8     3 C7   C9   H33
CONECT      C9     3 C4   C8   H34
CONECT      O1     1 C3
CONECT      C10    4 N1   C11  C13  H9
CONECT      C11    3 C10  N3   O2
CONECT      N3     3 C11  C12  H15
CONECT      C12    4 N3   C22  C23  H16
CONECT      C13    4 C10  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H47
CONECT      C15    4 C13  H13  H14  H48
CONECT      O2     1 C11
CONECT      C16    3 C17  C21  H20
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H19
CONECT      C22    4 C12  C20  H17  H18
CONECT      C23    4 C12  C24  H24  H25
CONECT      C24    4 C23  C25  O4   H26
CONECT      C25    4 C24  N4   C29  H27
CONECT      N4     3 C25  C26  H35
CONECT      C26    3 N4   C27  O5
CONECT      C27    4 C26  O3   H36  H37
CONECT      O3     2 C27  C28
CONECT      C28    3 O3   C30  C34
CONECT      O4     2 C24  H1
CONECT      C29    4 C4   C25  H28  H29
CONECT      O5     1 C26
CONECT      C30    3 C28  C31  C36
CONECT      C31    3 C30  C32  H41
CONECT      C32    3 C31  C33  H42
CONECT      C33    3 C32  C34  H43
CONECT      C34    3 C28  C33  C35
CONECT      C35    4 C34  H44  H45  H46
CONECT      C36    4 C30  H38  H39  H40
CONECT      C37    4 C1   C2   H6   H7
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H8     1 N2
CONECT      H30    1 C5
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H9     1 C10
CONECT      H15    1 N3
CONECT      H16    1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H47    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H48    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H19    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H35    1 N4
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H1     1 O4
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C33
CONECT      H44    1 C35
CONECT      H45    1 C35
CONECT      H46    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C36
CONECT      H40    1 C36
CONECT      H6     1 C37
CONECT      H7     1 C37
END   
HET    AB1             94
HETSYN     AB1 ABT-378, LOPINAVIR
HETNAM     AB1 N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-
HETNAM   2 AB1 HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-P
HETNAM   3 AB1 YRIMIDIN-1-YL)-BUTYRAMIDE
FORMUL      AB1    C37 H48 N4 O5

RESIDUE   AB2     88
CONECT      C1     4 O1   H11  H12 H13A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S1     4 C5   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C8   C12
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    4 N1   C13 H121 H122
CONECT      C13    4 C12  O4   C14  H13
CONECT      O4     2 C13  HO4
CONECT      C14    4 C13  C15  N2   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N2     3 C14  C22  N5
CONECT      C22    3 N2   C23  H22
CONECT      C23    3 C22  C24  N4
CONECT      C24    4 C23  O5  H241 H242
CONECT      O5     2 C24  C25
CONECT      C25    3 O5   O6   N3
CONECT      O6     1 C25
CONECT      N3     3 C25  C26  HN3
CONECT      C26    4 N3   C27  C34  H26
CONECT      C27    4 C26  O7   C28  H27
CONECT      O7     2 C27  HO7
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C26  C29  C33
CONECT      N4     2 C23  N5
CONECT      N5     2 N2   N4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO4    1 O4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HO7    1 O7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    AB2             88
HETNAM     AB2 [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPH
HETNAM   2 AB2 ENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHY
HETNAM   3 AB2 L (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE
FORMUL      AB2    C34 H41 N5 O7 S1

RESIDUE   AB3     38
CONECT      C20    4 C14 H201 H202 H203
CONECT      C14    4 C20  C19  C21  N11
CONECT      C19    4 C14 H191 H192 H193
CONECT      C21    4 C14 H211 H212 H213
CONECT      N11    3 C14  N15  C7
CONECT      N15    2 N11  C13
CONECT      C7     3 N11  N3   C4
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N5   H6
CONECT      N5     2 C6   C2
CONECT      C2     3 N5   N1   C4
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     3 C7   C2   C13
CONECT      C13    3 N15  C4   C18
CONECT      C18    3 C13  C28  C27
CONECT      C28    3 C18  C29  H28
CONECT      C27    3 C18  C30  H27
CONECT      C30    3 C27  C26  H30
CONECT      C26    3 C30  C29  H26
CONECT      C29    3 C28  C26  O33
CONECT      O33    2 C29  H33
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H33    1 O33
END   
HET    AB3             38
HETNAM     AB3 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-Y
HETNAM   2 AB3 L)PHENOL
FORMUL      AB3    C15 H17 N5 O1

RESIDUE   AB4     45
CONECT     CL22    1 C10
CONECT      C10    3CL22  C19  C2
CONECT      C19    3 C10  C23  H19
CONECT      C23    3 C19  C20  H23
CONECT      C20    3 C23 CL24  C7
CONECT     CL24    1 C20
CONECT      C7     3 C20  C2   H7
CONECT      C2     3 C10  C7   S1
CONECT      S1     4 C2   O8   O9   N5
CONECT      O8     1 S1
CONECT      O9     1 S1
CONECT      N5     3 S1   C14  H5
CONECT      C14    3 N5   C12  C21
CONECT      C12    3 C14  C3   H12
CONECT      C21    3 C14  C18  H21
CONECT      C18    3 C21  C11  H18
CONECT      C11    3 C18  O25  C3
CONECT      O25    2 C11  H25
CONECT      C3     3 C12  C11  C4
CONECT      C4     3 C3   C6   C13
CONECT      C6     3 C4   C27  C15
CONECT      C27    3 C6   C29  H27
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C28  H30
CONECT      C28    3 C30  C15  H28
CONECT      C15    3 C6   C28  C17
CONECT      C17    3 C15  C16  H17
CONECT      C16    3 C17  C13  H16
CONECT      C13    3 C4   C16  O26
CONECT      O26    2 C13  H26
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H5     1 N5
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H25    1 O25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H26    1 O26
END   
HET    AB4             45
HETNAM     AB4 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENY
HETNAM   2 AB4 L]BENZENESULFONAMIDE
FORMUL      AB4    C22 H15 Cl2 N1 O4 S1

RESIDUE   AB5     29
CONECT      N      4 CA   H0A  H0B  H0C
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      2 C    H4
CONECT      OT     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   B    HE1  HE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      O3     2 B    H3
CONECT      H0A    1 N
CONECT      H0B    1 N
CONECT      H0C    1 N
CONECT      HA     1 CA
CONECT      H4     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    AB5             29
HETNAM     AB5 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      AB5    C6 H16 B1 N1 O5

RESIDUE   AB6     80
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C34  C35 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      C35    4 C33  N31 H11A H12A
CONECT      N35    3 C34 H351 H352
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H11A    1 C35
CONECT     H12A    1 C35
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB6             80
HETNAM     AB6 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-
HETNAM   2 AB6 DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)
HETNAM   3 AB6 AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
FORMUL      AB6    C21 H44 N6 O9

RESIDUE   AB7     16
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB  HGC1 HGC2 HGC3
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HGC3    1 CG
CONECT      HXT    1 OXT
END   
HET    AB7             16
HETNAM     AB7 ALPHA-AMINOBUTYRIC ACID
FORMUL      AB7    C4 H9 N1 O2

RESIDUE   AB8     91
CONECT      C88    4 O87 H881 H882 H883
CONECT      O87    2 C88  C79
CONECT      C79    3 O87  C80  C77
CONECT      C80    3 C79  O85  C81
CONECT      O85    2 C80  H85
CONECT      C81    3 C80  C83  H81
CONECT      C83    3 C81  C76  H83
CONECT      C77    3 C79  C76  H77
CONECT      C76    3 C83  C77  C73
CONECT      C73    4 C76  N1  H731 H732
CONECT      N1     3 C73  C2   C10
CONECT      C2     4 N1   C62  C4   H2
CONECT      C62    4 C2   C65 H621 H622
CONECT      C65    3 C62  N67  O66
CONECT      N67    3 C65  C69  H67
CONECT      C69    4 N67 H691 H692 H693
CONECT      O66    1 C65
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   O9   C12  H7
CONECT      O9     2 C7   C10
CONECT      C10    3 N1   O9   O11
CONECT      O11    1 C10
CONECT      C12    4 C7   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C20  C36  H18
CONECT      C20    4 C18  C31  C22  H20
CONECT      C31    3 C20  C32  C29
CONECT      C32    3 C31  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    4 C18  C34  C38  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C29    3 C31  C27  H29
CONECT      C27    4 C29  C42  C24  H27
CONECT      C42    4 C27 H421 H422 H423
CONECT      C24    4 C27  C22 H241 H242
CONECT      C22    4 C20  C24  O46  H22
CONECT      O46    2 C22  C47
CONECT      C47    3 O46  O48  C49
CONECT      O48    1 C47
CONECT      C49    4 C47  C58  C51  H49
CONECT      C58    4 C49 H581 H582 H583
CONECT      C51    4 C49  C54 H511 H512
CONECT      C54    4 C51 H541 H542 H543
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT      H85    1 O85
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT      H77    1 C77
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H2     1 C2
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H67    1 N67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT      H49    1 C49
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    AB8             91
HETSYN     AB8 LFA878; (S)-2-METHYL-BUTYRIC ACID (1S,3R,7S,8S,8AR)-8-{
HETSYN   2 AB8 2-[(4R,6R)-3-(4-HYDROXY-3-METHOXY-BENZYL)-4-METHYLCARBA
HETSYN   3 AB8 MOYLMETHYL-2-OXO-[1,3]OXAZINAN-6-YL]-ETHYL}-3,7-DIMETHY
HETSYN   4 AB8 L-1,2,3,7,8,8A-HEXAHYDRO-NAPHTHALEN-1-YL ESTER
HETNAM     AB8 (1S,3R,8AS)-8-(2-{(4S,6S)-3-(4-HYDROXY-3-METHOXYBENZYL)
HETNAM   2 AB8 -4-[2-(METHYLAMINO)-2-OXOETHYL]-2-OXO-1,3-OXAZINAN-6-YL
HETNAM   3 AB8 }ETHYL)-3,7-DIMETHYL-1,2,3,7,8,8A-HEXAHYDRONAPHTHALEN-1
HETNAM   4 AB8 -YL (2R)-2-METHYLBUTANOATE
FORMUL      AB8    C34 H48 N2 O7

RESIDUE   AB9     78
CONECT      C11    4 C21  O11  O51  H11
CONECT      C12    4 C22  N12  C62  H12
CONECT      C21    4 C11  C31  N21  H21
CONECT      C22    4 C12  C32 H221 H222
CONECT      C23    3 C24  N12  O36
CONECT      C24    4 C23  C25  O28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C29    4 C30  O62 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      C31    4 C21  O31  C41  H3
CONECT      C32    4 C22  N32  C42  H32
CONECT      C33    4 C35  N34 H331 H332
CONECT      C35    4 C33  N31 H351 H352
CONECT      O11    2 C11  C42
CONECT      N21    3 C21 H211 H212
CONECT      O31    2 C31  H4
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      N12    3 C12  C23  H5
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 C32  O11  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H1
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C29  C62
CONECT      N31    3 C30  C35  H31
CONECT      N34    3 C33 H341 H342
CONECT      O36    1 C23
CONECT      N27    3 C26 H271 H272
CONECT      O28    2 C24  H28
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H3     1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H4     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H5     1 N12
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H1     1 O52
CONECT      H62    1 C62
CONECT      H31    1 N31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H28    1 O28
END   
HET    AB9             78
HETNAM     AB9 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINO
HETNAM   2 AB9 ETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D
HETNAM   3 AB9 -GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTA
HETNAM   4 AB9 NAMIDE
FORMUL      AB9    C20 H43 N7 O8

RESIDUE   ABA     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     4 CB   HG1  HG3  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
END   
HET    ABA             16
HETNAM     ABA ALPHA-AMINOBUTYRIC ACID
FORMUL      ABA    C4 H9 N1 O2

RESIDUE   ABB     57
CONECT      N1     3 C54  C53  C1
CONECT      C54    4 N1   C51 H541 H542
CONECT      C53    4 N1   C52  CP  HC53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C54  C52  O1  HC51
CONECT      CP     3 C53  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      O      1 C
CONECT      N5     2 C5   C61
CONECT      C5     3 N5   S5   C
CONECT      S5     2 C5   C62
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64 HC63
CONECT      C64    3 C63  C65 HC64
CONECT      C65    3 C64  C66 HC65
CONECT      C66    3 C61  C65 HC66
CONECT      O1     2 C51  HO1
CONECT      C1     3 N1   C2   O2
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      O2     1 C1
CONECT      C      3 CA   O    C5
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     HC53    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     HC51    1 C51
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HC63    1 C63
CONECT     HC64    1 C64
CONECT     HC65    1 C65
CONECT     HC66    1 C66
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
END   
HET    ABB             57
HETNAM     ABB (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-
HETNAM   2 ABB (2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDIN
HETNAM   3 ABB ECARBOXAMIDE
FORMUL      ABB    C20 H26 N6 O4 S1

RESIDUE   ABC    127
CONECT      C1G    4 C2G  O5G  O4H  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G H6G1 H6G2 H6G3
CONECT      O5G    2 C1G  C5G
CONECT      O2G    2 C2G HO2G
CONECT      O3G    2 C3G HO3G
CONECT      O4G    2 C4G HO4G
CONECT      C1H    4 C2H  O5H  O4I  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O5H    2 C1H  C5H
CONECT      O2H    2 C2H HHO2
CONECT      O3H    2 C3H HHO3
CONECT      O4H    2 C1G  C4H
CONECT      O6H    2 C6H HHO6
CONECT      C1I    4 C2I  C7I  N1J  H1I
CONECT      C2I    4 C1I  C3I  O2I  H2I
CONECT      C3I    4 C2I  C4I  O3I  H3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    3 C4I  C6I  C7I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      C7I    3 C1I  C5I  H7I
CONECT      O2I    2 C2I HO2I
CONECT      O3I    2 C3I HO3I
CONECT      O4I    2 C1H  C4I
CONECT      O6I    2 C6I HO6I
CONECT      C1J    4 C2J  O5J  O4K  H1J
CONECT      C2J    4 C1J  C3J  O2J  H2J
CONECT      C3J    4 C2J  C4J  O3J  H3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  C6J  O5J  H5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      O5J    2 C1J  C5J
CONECT      O2J    2 C2J HO2J
CONECT      O3J    2 C3J HO3J
CONECT      N1J    3 C1I  C4J  HN1
CONECT      C1K    4 C2K  O5K  O4L  H1K
CONECT      C2K    4 C1K  C3K  O2K  H2K
CONECT      C3K    4 C2K  C4K  O3K  H3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  C6K  O5K  H5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O5K    2 C1K  C5K
CONECT      O2K    2 C2K HO2K
CONECT      O3K    2 C3K HO3K
CONECT      O4K    2 C1J  C4K
CONECT      O6K    2 C6K HO6K
CONECT      C1L    4 C2L  O5L  O1L  H1L
CONECT      C2L    4 C1L  C3L  O2L  H2L
CONECT      C3L    4 C2L  C4L  O3L  H3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  C6L  O5L  H5L
CONECT      C6L    4 C5L H6L1 H6L2 H6L3
CONECT      O5L    2 C1L  C5L
CONECT      O2L    2 C2L HO2L
CONECT      O3L    2 C3L HO3L
CONECT      O4L    2 C1K  C4L
CONECT      O1L    2 C1L HO1L
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT     HO2G    1 O2G
CONECT     HO3G    1 O3G
CONECT     HO4G    1 O4G
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HHO2    1 O2H
CONECT     HHO3    1 O3H
CONECT     HHO6    1 O6H
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT      H3I    1 C3I
CONECT      H4I    1 C4I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT      H7I    1 C7I
CONECT     HO2I    1 O2I
CONECT     HO3I    1 O3I
CONECT     HO6I    1 O6I
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT      H3J    1 C3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HO2J    1 O2J
CONECT     HO3J    1 O3J
CONECT      HN1    1 N1J
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT      H3K    1 C3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO2K    1 O2K
CONECT     HO3K    1 O3K
CONECT     HO6K    1 O6K
CONECT      H1L    1 C1L
CONECT      H2L    1 C2L
CONECT      H3L    1 C3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT     H6L3    1 C6L
CONECT     HO2L    1 O2L
CONECT     HO3L    1 O3L
CONECT     HO1L    1 O1L
END   
HET    ABC            127
HETNAM     ABC MODIFIED ACARBOSE HEXASACCHARIDE
FORMUL      ABC    C37 H63 N1 O26

RESIDUE   ABD    129
CONECT      C1L    4 O1L  C2L  O5L  H1L
CONECT      O1L    2 C1L HO1L
CONECT      C2L    4 C1L  O2L  C3L  H2L
CONECT      O2L    2 C2L HO2L
CONECT      C3L    4 C2L  O3L  C4L  H3L
CONECT      O3L    2 C3L HO3L
CONECT      C4L    4 C3L  C5L  O4L  H4L
CONECT      C5L    4 C4L  O5L  C6L  H5L
CONECT      O5L    2 C1L  C5L
CONECT      C6L    4 C5L  O6L H6L1 H6L2
CONECT      O6L    2 C6L HO6L
CONECT      O4L    2 C4L  C1K
CONECT      C1K    4 O4L  C2K  O5K  H1K
CONECT      C2K    4 C1K  O2K  C3K  H2K
CONECT      O2K    2 C2K HO2K
CONECT      C3K    4 C2K  O3K  C4K  H3K
CONECT      O3K    2 C3K HO3K
CONECT      C4K    4 C3K  C5K  O4K  H4K
CONECT      C5K    4 C4K  O5K  C6K  H5K
CONECT      O5K    2 C1K  C5K
CONECT      C6K    4 C5K  O6K H6K1 H6K2
CONECT      O6K    2 C6K HO6K
CONECT      O4K    2 C4K  C1J
CONECT      C1J    4 O4K  C2J  O5J  H1J
CONECT      C2J    4 C1J  O2J  C3J  H2J
CONECT      O2J    2 C2J HO2J
CONECT      C3J    4 C2J  O3J  C4J  H3J
CONECT      O3J    2 C3J HO3J
CONECT      C4J    4 C3J  C5J  N1J  H4J
CONECT      C5J    4 C4J  O5J  C6J  H5J
CONECT      O5J    2 C1J  C5J
CONECT      C6J    4 C5J H6J1 H6J2 H6J3
CONECT      N1J    3 C4J  C1I HN1J
CONECT      C1I    4 N1J  C2I  O5I  H1I
CONECT      C2I    4 C1I  O2I  C3I  H2I
CONECT      O2I    2 C2I HO2I
CONECT      C3I    4 C2I  O3I  C4I  H3I
CONECT      O3I    2 C3I HO3I
CONECT      C4I    4 C3I  C5I  O4I  H4I
CONECT      C5I    4 C4I  O5I  C6I  H5I
CONECT      O5I    2 C1I  C5I
CONECT      C6I    4 C5I  O6I H6I1 H6I2
CONECT      O6I    2 C6I HO6I
CONECT      O4I    2 C4I  C1H
CONECT      C1H    4 O4I  C2H  O5H  H1H
CONECT      C2H    4 C1H  O2H  C3H  H2H
CONECT      O2H    2 C2H HO2H
CONECT      C3H    4 C2H  O3H  C4H  H3H
CONECT      O3H    2 C3H HO3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    4 C4H  O5H  C6H  H5H
CONECT      O5H    2 C1H  C5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O6H    2 C6H HO6H
CONECT      O4H    2 C4H  C1G
CONECT      C1G    4 O4H  C2G  O5G  H1G
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G HO3G
CONECT      C4G    4 C3G  O4G  C5G  H4G
CONECT      O4G    2 C4G HOG4
CONECT      C5G    4 C4G  O5G  C6G  H5G
CONECT      O5G    2 C1G  C5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O6G    2 C6G HO6G
CONECT      H1L    1 C1L
CONECT     HO1L    1 O1L
CONECT      H2L    1 C2L
CONECT     HO2L    1 O2L
CONECT      H3L    1 C3L
CONECT     HO3L    1 O3L
CONECT      H4L    1 C4L
CONECT      H5L    1 C5L
CONECT     H6L1    1 C6L
CONECT     H6L2    1 C6L
CONECT     HO6L    1 O6L
CONECT      H1K    1 C1K
CONECT      H2K    1 C2K
CONECT     HO2K    1 O2K
CONECT      H3K    1 C3K
CONECT     HO3K    1 O3K
CONECT      H4K    1 C4K
CONECT      H5K    1 C5K
CONECT     H6K1    1 C6K
CONECT     H6K2    1 C6K
CONECT     HO6K    1 O6K
CONECT      H1J    1 C1J
CONECT      H2J    1 C2J
CONECT     HO2J    1 O2J
CONECT      H3J    1 C3J
CONECT     HO3J    1 O3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H6J3    1 C6J
CONECT     HN1J    1 N1J
CONECT      H1I    1 C1I
CONECT      H2I    1 C2I
CONECT     HO2I    1 O2I
CONECT      H3I    1 C3I
CONECT     HO3I    1 O3I
CONECT      H4I    1 C4I
CONECT      H5I    1 C5I
CONECT     H6I1    1 C6I
CONECT     H6I2    1 C6I
CONECT     HO6I    1 O6I
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT     HO2H    1 O2H
CONECT      H3H    1 C3H
CONECT     HO3H    1 O3H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HO6H    1 O6H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H3G    1 C3G
CONECT     HO3G    1 O3G
CONECT      H4G    1 C4G
CONECT     HOG4    1 O4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     HO6G    1 O6G
END   
HET    ABD            129
HETNAM     ABD ACARBOSE DERIVED HEXASACCHARIDE
FORMUL      ABD    C36 H63 N1 O29

RESIDUE   ABE     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    ABE             22
HETNAM     ABE ABEQUOSE
FORMUL      ABE    C6 H12 O4

RESIDUE   ABF     25
CONECT      C1'    4 O1'  C2'  O1   H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'   HO'
CONECT      O3X    2 P'   HOA
CONECT      O1     2 C1'  H1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO'    1 O2X
xxCONECT      HOA    1 O3X
CONECT      H1     1 O1
END   
HET    ABF             25
HETNAM     ABF BETA-D-ARABINOFURANOSE-5'-PHOSPHATE
FORMUL      ABF    C5 H11 O8 P1

RESIDUE   ABG     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      C3B    4 PG   PB  H3B2 H3B1
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H62  H61
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
CONECT     H3B2    1 C3B
CONECT     H3B1    1 C3B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
END   
HET    ABG             49
HETNAM     ABG ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE
FORMUL      ABG    C11 H18 N5 O12 P3

RESIDUE   ABH     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C   HOT1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   B   HCE1 HCE2
CONECT      B      4 CE   O2   O1   O3
CONECT      O2     2 B    HO2
CONECT      O1     2 B    HO1
CONECT      O3     2 B    HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HOT1    1 OT
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    ABH             28
HETNAM     ABH 2(S)-AMINO-6-BORONOHEXANOIC ACID
FORMUL      ABH    C6 H15 B1 N1 O5 1-

RESIDUE   ABI     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 N3   N4   HC8
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
END   
HET    ABI             21
HETNAM     ABI 5-AMIDINO-BENZIMIDAZOLE
FORMUL      ABI    C8 H9 N4 1+

RESIDUE   ABJ     35
CONECT      C19    4 C14 H191 H192 H193
CONECT      C14    4 C19  C20  N11  H14
CONECT      C20    4 C14 H201 H202 H203
CONECT      N11    3 C14  N15  C7
CONECT      N15    2 N11  C13
CONECT      C7     3 N11  N3   C4
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N5   H6
CONECT      N5     2 C6   C2
CONECT      C2     3 N5   N1   C4
CONECT      N1     3 C2  H11N H12N
CONECT      C4     3 C7   C2   C13
CONECT      C13    3 N15  C4   C18
CONECT      C18    3 C13  C28  C27
CONECT      C28    3 C18  C29  H28
CONECT      C27    3 C18  C30  H27
CONECT      C30    3 C27  C26  H30
CONECT      C26    3 C30  C29  H26
CONECT      C29    3 C28  C26  O33
CONECT      O33    2 C29  H33
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H33    1 O33
END   
HET    ABJ             35
HETNAM     ABJ 3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDI
HETNAM   2 ABJ N-3-YL]PHENOL
FORMUL      ABJ    C14 H15 N5 O1

RESIDUE   ABK     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   FG1  FG2  HG
CONECT      FG1    1 CG
CONECT      FG2    1 CG
CONECT      O12    1 C1
CONECT      C2     3 O21  O22  C1
CONECT      O21    2 C2   HO2
CONECT      O22    1 C2
CONECT      C1     3 CA   O12  C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HO2    1 O21
END   
HET    ABK             18
HETNAM     ABK 3-AMINO-5,5-DI-FLUORO-2-KETO-PENTAN-1-OIC ACID
FORMUL      ABK    C5 H7 F2 N1 O3

RESIDUE   ABL     44
CONECT      C1     3 O1   C2   N5
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C1A
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C1   C5   HN5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C6A    4 C5A  O6A H6AA H6AB
CONECT      O6A    2 C6A HO6A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H5A    1 C5A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT     HO6A    1 O6A
END   
HET    ABL             44
HETSYN     ABL 5-amino-5-deoxy-cellobiono-1,5-lactam
HETNAM     ABL (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopipe
HETNAM   2 ABL ridin-3-yl beta-D-glucopyranoside
FORMUL      ABL    C12 H21 N1 O10

RESIDUE   ABM     39
CONECT      P      4 CM   O2P  O3P  O5'
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABM             39
HETSYN     ABM ALPHA-METHYLENE ADENOSINE MONOPHOSPHATE
HETNAM     ABM METHYL PHOSPHONIC ACID ADENOSINE ESTER
FORMUL      ABM    C11 H16 N5 O6 P1

RESIDUE   ABN     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ABN             17
HETNAM     ABN BENZYLAMINE
FORMUL      ABN    C7 H9 N1

RESIDUE   ABO     43
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  C12
CONECT      C12    3 O17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  O16  C14
CONECT      O16    2 C13  H16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  C8
CONECT      C8     3 C10  C9   C7
CONECT      C9     3 C8   C4   H9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C2
CONECT      C4     3 C9   C5   N3
CONECT      N3     3 C4   N1   H3
CONECT      N1     2 N3   C2
CONECT      C2     3 C5   N1   C19
CONECT      C19    3 C2   N21  N20
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 N21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  N20
CONECT      N20    2 C19  C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H16    1 O16
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H21    1 N21
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    ABO             43
HETNAM     ABO 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYP
HETNAM   2 ABO HENOL
FORMUL      ABO    C21 H16 N4 O2

RESIDUE   ABP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   BR8  N7
CONECT      BR8    1 C8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ABP             42
HETNAM     ABP 8-BROMOADENOSINE-5'-DIPHOSPHATE
FORMUL      ABP    C10 H14 Br1 N5 O10 P2

RESIDUE   ABQ     58
CONECT      C1     3 C3   C11  H1
CONECT      C2     3 C4   C11  H2
CONECT      C3     3 C1   C12  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C13  N25  H5
CONECT      C6     3 C15  N25  H6
CONECT      C7     3 C10  N29  H7
CONECT      C8     3 N26  N27  H8
CONECT      C9     3 C10  C14  C16
CONECT      C10    3 C7   C9   C17
CONECT      C11    3 C1   C2   C20
CONECT      C12    3 C3   C4   F34
CONECT      C13    3 C5   C17  N28
CONECT      C14    3 C9   N26  N29
CONECT      C15    3 C6   N28  N31
CONECT      C16    3 C9   N27  N30
CONECT      C17    3 C10  C13  O32
CONECT      C18    4 C20  O33  H18 H18A
CONECT      C19    4 C21  O33  H19 H19A
CONECT      C20    4 C11  C18  C21  H20
CONECT      C21    4 C19  C20  N31  H21
CONECT      C22    4 C24  H22 H22A H22B
CONECT      C23    4 C24  H23 H23A H23B
CONECT      C24    4 C22  C23  N29  H24
CONECT      N25    2 C5   C6
CONECT      N26    2 C8   C14
CONECT      N27    2 C8   C16
CONECT      N28    2 C13  C15
CONECT      N29    3 C7   C14  C24
CONECT      N30    3 C16 HN30 HN3A
CONECT      N31    3 C15  C21 HN31
CONECT      O32    1 C17
CONECT      O33    2 C18  C19
CONECT      F34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT     HN31    1 N31
END   
HET    ABQ             58
HETNAM     ABQ [4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-y
HETNAM   2 ABQ l](6-{[(3S,4R)-4-(4-fluorophenyl)tetrahydrofuran-3-yl]a
HETNAM   3 ABQ mino}pyrazin-2-yl)methanone
FORMUL      ABQ    C24 H24 F1 N7 O2

RESIDUE   ABR     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABR             53
HETNAM     ABR (R)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABR NOPHOSPHATE
FORMUL      ABR    C18 H22 N5 O7 P1

RESIDUE   ABS     53
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB   H6
CONECT      CA     4 OA   CB   CS6  HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 N6   CA   HB1  HB2
CONECT      CS6    3 CA   CS1  CS5
CONECT      CS1    3 CS6  CS2  HS1
CONECT      CS5    3 CS6  CS4  HS5
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS4    3 CS5  CS3  HS4
CONECT      CS3    3 CS2  CS4  HS3
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS1    1 CS1
CONECT      HS5    1 CS5
CONECT      HS2    1 CS2
CONECT      HS4    1 CS4
CONECT      HS3    1 CS3
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ABS             53
HETNAM     ABS (S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DEOXY-ADENOSINE-5'-MO
HETNAM   2 ABS NOPHOSPHATE
FORMUL      ABS    C18 H22 N5 O7 P1

RESIDUE   ABT     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  B1A  O2A  O5'
CONECT      B1A    2 PA   HBA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT      HBA    1 B1A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
END   
HET    ABT             48
HETNAM     ABT 3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHAT
HETNAM   2 ABT E
FORMUL      ABT    C10 H17 B1 N5 O12 P3

RESIDUE   ABU     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    ABU             16
HETSYN     ABU GAMMA(AMINO)-BUTYRIC ACID
HETNAM     ABU GAMMA-AMINO-BUTANOIC ACID
FORMUL      ABU    C4 H9 N1 O2

RESIDUE   ABV     16
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C5   C7
CONECT      S1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   S1   C5
CONECT      C7     3 N1   S1   N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    ABV             16
HETSYN     ABV 2-Aminobenzothiazole
HETNAM     ABV 1,3-benzothiazol-2-amine
FORMUL      ABV    C7 H6 N2 S1

RESIDUE   ABW     44
CONECT      C1     4 C13  C4   C14  H1
CONECT      C13    4 C1   O6   C8   H13
CONECT      O6     2 C13  C3
CONECT      C3     4 O6   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O4
CONECT      C7     4 C6   H71  H72  H73
CONECT      O4     1 C6
CONECT      C8     4 C13  N2   C2   H8
CONECT      C2     4 C8   C9   H21  H22
CONECT      C9     4 C2   C10  C15  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C9  H151 H152 H153
CONECT      C14    3 C1   O3   O5
CONECT      O3     1 C14
CONECT      O5     2 C14  C16
CONECT      C16    4 O5  H161 H162 H163
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ABW             44
HETNAM     ABW 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-2,5-ANHYDRO-3,4-DIDEO
HETNAM   2 ABW XY-4-(METHOXYCARBONYL)PENTONIC ACID
FORMUL      ABW    C14 H23 N1 O6

RESIDUE   ABX     45
CONECT      C1     4 C2   C4   C13  H1
CONECT      C2     4 C1   N1   C8   H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      N2     3 C6   C8   HN2
CONECT      C6     3 N2   C7   O3
CONECT      C7     4 C6   H71  H72  H73
CONECT      O3     1 C6
CONECT      C8     4 C2   N2   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C1   O4   O5
CONECT      O4     1 C13
CONECT      O5     2 C13  C14
CONECT      C14    4 O5  H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ABX             45
HETNAM     ABX 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PR
HETNAM   2 ABX OLINE
FORMUL      ABX    C14 H24 N2 O5

RESIDUE   ABY     51
CONECT      C7'    4 O4' H7'1 H7'2 H7'3
CONECT      O4'    2 C7'  C4'
CONECT      C4'    3 O4'  C5'  C3'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C6'  C2'  C'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C'     4 C1'  SG2  H'1  H'2
CONECT      SG2    2 C'   CB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N1  HA11 HA12
CONECT      N1     3 CA1 HN11 HN12
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA2    1 CA2
CONECT      HN2    1 N2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    ABY             51
HETNAM     ABY N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYC
HETNAM   2 ABY INE
FORMUL      ABY    C17 H25 N3 O5 S1

RESIDUE   ABZ     41
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C2     3 C1   C3   C25
CONECT      N10    3 C3   C26  H10
CONECT      C3     3 C2   N10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL
CONECT      C25    3 C2   C26  H25
CONECT      C8     3 C7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      C26    3 N10  C25  H26
CONECT      CL     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 N10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H25    1 C25
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H26    1 C26
END   
HET    ABZ             41
HETNAM     ABZ 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIA
HETNAM   2 ABZ ZIN-2-YLAMINO]-BENZONITRILE
FORMUL      ABZ    C19 H14 Cl1 N7

RESIDUE   AC0     17
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   C1
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    AC0             17
HETSYN     AC0 ACETOPHENONE
HETNAM     AC0 1-PHENYLETHANONE
FORMUL      AC0    C8 H8 O1

RESIDUE   AC1     45
CONECT      C1     4 C2   O5   O1   H1
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3A  HC2
CONECT      C4     4 C3B  O4   C5B  HC4
CONECT      C3A    4 C2   O3A  C4A HCA3
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C3A  N4A  C5A HCA4
CONECT      N4A    3 C4A  C1B  HN4
CONECT      C5A    4 C4A  O5   C6A HCA5
CONECT      O5     2 C1   C5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C1B    4 N4A  C2B  C7B HCB1
CONECT      C2B    4 C1B  O2B  C3B HCB2
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C4   C2B  O3B HCB3
CONECT      O3B    2 C3B HOB3
CONECT      O4     2 C4   HO4
CONECT      C5B    3 C4   C7B  C6B
CONECT      C7B    3 C1B  C5B  HC7
CONECT      C6B    4 C5B  O6B HC61 HC62
CONECT      O6B    2 C6B HO6B
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HCA3    1 C3A
CONECT     HOA3    1 O3A
CONECT     HCA4    1 C4A
CONECT      HN4    1 N4A
CONECT     HCA5    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     HCB1    1 C1B
CONECT     HCB2    1 C2B
CONECT     HO2B    1 O2B
CONECT     HCB3    1 C3B
CONECT     HOB3    1 O3B
CONECT      HO4    1 O4
CONECT      HC7    1 C7B
CONECT     HC61    1 C6B
CONECT     HC62    1 C6B
CONECT     HO6B    1 O6B
CONECT      HO1    1 O1
END   
HET    AC1             45
HETSYN     AC1 N-[4-HYDROXYMETHYL-CYCLOHEXAN-6-YL-1,2,3-TRIOL]-4,6-DID
HETSYN   2 AC1 EOXY-4-AMINOGLUCOPYRANOSIDE
HETNAM     AC1 6-METHYL-5-(4,5,6-TRIHYDROXY-3-HYDROXYMETHYL-CYCLOHEX-2
HETNAM   2 AC1 -ENYLAMINO)-TETRAHYDRO-PYRAN-2,3,4-TRIOL
FORMUL      AC1    C13 H23 N1 O8

RESIDUE   AC2     27
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O1' H2'1 H2'2
CONECT      O1'    2 C2'  C1'
CONECT      C1'    4 O1'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO'3    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AC2             27
HETNAM     AC2 9-HYROXYETHOXYMETHYLGUANINE
FORMUL      AC2    C8 H11 N5 O3

RESIDUE   AC4     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    1 P
CONECT      O4     2 P    H14
CONECT      OP2    2 P    H15
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H14    1 O4
xxCONECT      H15    1 OP2
END   
HET    AC4             37
HETSYN     AC4 AICAR
HETNAM     AC4 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AC4    C9 H15 N4 O8 P1

RESIDUE   AC5     20
CONECT      N      3 CA   H    HN2
CONECT      O      1 C
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 O    CA   OXT
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      OXT    2 C    HXT
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
END   
HET    AC5             20
HETSYN     AC5 CYCLO-LEUCINE
HETNAM     AC5 1-AMINOCYCLOPENTANECARBOXYLIC ACID
FORMUL      AC5    C6 H11 N1 O2

RESIDUE   AC6     18
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     1 C7
CONECT      C7     3 C4   O2   C8
CONECT      C8     4 C7   H81  H82  H83
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    AC6             18
HETNAM     AC6 P-HYDROXYACETOPHENONE
FORMUL      AC6    C8 H8 O2

RESIDUE   AC7     63
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C3   C22
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C10  C23
CONECT      C3     3 O1   C2   C4
CONECT      O3     2 C20  C21
CONECT      C4     3 C3   C5   C77
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C7   C24
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 C2   O5   O35
CONECT      O7     2 C16  C25
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C17  H9
CONECT      C10    3 O2   C11  C15
CONECT      C11    3 C10  C12  C82
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 O7   C15  O36
CONECT      C17    4 C9   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 O3   C19  O37
CONECT      C21    4 O3   H21 H21A H21B
CONECT      C22    4 O1   H22 H22A H22B
CONECT      C23    4 O2   H23 H23A H23B
CONECT      C24    4 O5   H24 H24A H24B
CONECT      C25    4 O7   H25 H25A H25B
CONECT      O35    1 C7
CONECT      O36    1 C16
CONECT      O37    1 C20
CONECT      N69    1 C77
CONECT      N74    1 C82
CONECT      C77    2 C4   N69
CONECT      C82    2 C11  N74
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    AC7             63
HETNAM     AC7 dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-
HETNAM   2 AC7 cyano-6-methoxybenzoate)
FORMUL      AC7    C27 H26 N2 O8

RESIDUE   AC8     89
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C2P HS1P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  P4C
CONECT      O2C    1 P4C
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O3C    2 P4C HO3C
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O4C    2 P4C HO4C
CONECT      P4C    4 O2B  O2C  O3C  O4C
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3B HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    2 P3B HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1B    1 C1B
CONECT     HS1P    1 S1P
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
xxCONECT     HO3C    1 O3C
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
xxCONECT     HO4C    1 O4C
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    AC8             89
HETNAM     AC8 [(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-bis(phosph
HETNAM   2 AC8 onooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-d
HETNAM   3 AC8 imethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propy
HETNAM   4 AC8 l}amino)butyl dihydrogen diphosphate
FORMUL      AC8    C21 H37 N7 O19 P4 S1

RESIDUE   AC9     43
CONECT      O1     2 CR   C1
CONECT      O2     2 CR   C3
CONECT      O3     2 CR   C6
CONECT      O4     2 CR   C8
CONECT      O5     2 CR   C11
CONECT      O6     2 CR   C13
CONECT      C1     3 O1   C2   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 O2   C2   C5
CONECT      C4     4 C1   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 O3   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O4   C7   C10
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 O5   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O6   C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AC9             43
HETNAM     AC9 TRISACETYLACETONATOCHROMIUM(III)
FORMUL      AC9    C15 H21 Cr1 O6

RESIDUE   ACA     22
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    ACA             22
HETSYN     ACA AMINOCAPROIC ACID
HETNAM     ACA 6-AMINOHEXANOIC ACID
FORMUL      ACA    C6 H13 N1 O2

RESIDUE   ACB     19
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   C4   HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      C4     4 CB   H41  H42  H43
CONECT      OD2    2 CG   HD2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HD2    1 OD2
END   
HET    ACB             19
HETSYN     ACB (3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID
HETNAM     ACB 3-METHYL-BETA-D-ASPARTIC ACID
FORMUL      ACB    C5 H9 N1 O4

RESIDUE   ACC     48
CONECT      C1     3 N2   C3   O6
CONECT      N2     3 C1   C4   H2
CONECT      C3     4 C1   N7   C35  H3
CONECT      C4     4 N2   C5   C23  H4
CONECT      C5     4 C4   S41  H52  H51
CONECT      O6     1 C1
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   C9   O27
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C13 H102 H101
CONECT      C13    4 C10  C16 H132 H131
CONECT      C16    4 C13  N19  C20  H16
CONECT      N19    4 C16 H193 H192 H191
CONECT      C20    3 C16  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    3 C4   O25  O26
CONECT      O25    2 C23  H25
CONECT      O26    1 C23
CONECT      O27    1 C8
CONECT      C35    4 C3   S37 H352 H351
CONECT      S37    2 C35  H37
CONECT      S41    2 C5   C42
CONECT      C42    4 S41 H423 H422 H421
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H7     1 N7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H193    1 N19
CONECT     H192    1 N19
CONECT     H191    1 N19
CONECT      H21    1 O21
CONECT      H25    1 O25
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H37    1 S37
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
END   
HET    ACC             48
HETNAM     ACC N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-MET
HETNAM   2 ACC HYLCYSTEINE
FORMUL      ACC    C13 H24 N3 O6 S2 1+

RESIDUE   ACD     54
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    ACD             54
HETNAM     ACD ARACHIDONIC ACID
FORMUL      ACD    C20 H32 O2

RESIDUE   ACE      7
CONECT      C      3 O    CH3  H
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H      1 C
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACE              7
HETNAM     ACE ACETYL GROUP
FORMUL      ACE    C2 H4 O1

RESIDUE   ACF     50
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C17  C20
CONECT      C10    3 O11  C12  C16
CONECT      O11    2 C9   C10
CONECT      C12    3 C10  C13 CL23
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C24
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 N8   C18  C21  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 N8   C19 H201 H202
CONECT      C21    4 C17  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C24    3 C15  O25  O26
CONECT     CL23    1 C12
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     HO26    1 O26
END   
HET    ACF             50
HETNAM     ACF 3-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ACF BONYL}PYRROLIDIN-2-YL]METHOXY}-4-CHLOROBENZOIC ACID
FORMUL      ACF    C18 H24 Cl1 N3 O4

RESIDUE   ACG    107
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1E
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      C1E    4 O4A  C2E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  O4E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E H6E1 H6E2 H6E3
CONECT      O2E    2 C2E HOE2
CONECT      O3E    2 C3E HOE3
CONECT      O4E    2 C4E HOE4
CONECT      O5E    2 C1E  C5E
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H7A    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HOE2    1 O2E
CONECT     HOE3    1 O3E
CONECT     HOE4    1 O4E
END   
HET    ACG            107
HETNAM     ACG MODIFIED ACARBOSE PENTASACCHARIDE
FORMUL      ACG    C31 H53 N1 O22

RESIDUE   ACH     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   C6
CONECT      O7     1 C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    ACH             26
HETNAM     ACH ACETYLCHOLINE
FORMUL      ACH    C7 H16 N1 O2 1+

RESIDUE   ACI     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ACI             25
HETNAM     ACI 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
FORMUL      ACI    C7 H13 N1 O4

RESIDUE   ACJ     31
CONECT      O3     1 C11
CONECT      C11    3 O3   O2   C10
CONECT      O2     2 C11  H2
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 N1   C13  C10
CONECT      C8     3 C9   C12  O1
CONECT      N1     3 C14  O5   O4
CONECT      C13    3 C14  C12  H13
CONECT      O5     1 N1
CONECT      C12    3 C8   C13  H12
CONECT      O1     2 C8   C7
CONECT      C7     3 O1   C6   C4
CONECT      O4     1 N1
CONECT      C6     3 C7   C5   H6
CONECT      C10    3 C11  C9   C14
CONECT      C4     3 C7   CL1  C3
CONECT      C5     3 C6   C2   H5
CONECT      C2     3 C5   C3   C1
CONECT      CL1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H2     1 O2
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    ACJ             31
HETNAM     ACJ 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC 
HETNAM   2 ACJ ACID
FORMUL      ACJ    C14 H7 Cl1 F3 N1 O5

RESIDUE   ACK     34
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    C2'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  C2'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    2 C3'  H3'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 O2P  C5'  C1'  H2'
xxCONECT      HO1    1 O1P
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT      H2'    1 C2'
END   
HET    ACK             34
HETNAM     ACK (3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-(HYDROXYMET
HETNAM   2 ACK HYL)TETRAHYDROFURO[3,4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OX
HETNAM   3 ACK IDE
FORMUL      ACK    C10 H12 N5 O6 P1

RESIDUE   ACL     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL   HM1  HM2
CONECT      CL     1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    ACL             28
HETNAM     ACL DEOXY-CHLOROMETHYL-ARGININE
FORMUL      ACL    C7 H15 Cl1 N4 O1

RESIDUE   ACM      9
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACM              9
HETNAM     ACM ACETAMIDE
FORMUL      ACM    C2 H5 N1 O1

RESIDUE   ACN     10
CONECT      C      3 O    C1   C2
CONECT      O      1 C
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ACN             10
HETNAM     ACN ACETONE
FORMUL      ACN    C3 H6 O1

RESIDUE   ACO     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C
CONECT      C      3 S1P  O    CH3
CONECT      O      1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    ACO             89
HETNAM     ACO ACETYL COENZYME *A
FORMUL      ACO    C23 H38 N7 O17 P3 S1

RESIDUE   ACP     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ACP             49
HETSYN     ACP ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
HETNAM     ACP PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACP    C11 H18 N5 O12 P3

RESIDUE   ACQ     54
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD  HOD3
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT     HOD2    1 O2D
xxCONECT     HOD3    1 O3D
END   
HET    ACQ             54
HETSYN     ACQ ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TETRAPHOSPHATE
HETNAM     ACQ DIPHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER
FORMUL      ACQ    C11 H19 N5 O15 P4

RESIDUE   ACR     87
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A HOA4
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H7A    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA4    1 O4A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
END   
HET    ACR             87
HETSYN     ACR 1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TRIHYDROXYCYCLOHEX-
HETSYN   2 ACR 5,6-ENYL)AMINO)FRUCTOSE
HETNAM     ACR ALPHA-ACARBOSE
FORMUL      ACR    C25 H43 N1 O18

RESIDUE   ACS     46
CONECT      N1     3 C2   H12  H11
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     3 C2   O4   O5
CONECT      O4     2 C3   H4O
CONECT      O5     1 C3
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     4 C6   C10  H72  H71
CONECT      C10    4 C7   C13 H102 H101
CONECT      C13    3 C10  N16  O17
CONECT      N16    3 C13  C18  H16
CONECT      O17    1 C13
CONECT      C18    4 N16  C19  C42  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C42
CONECT      C22    4 N21  C23  C24  H22
CONECT      C23    3 C22  O35  O36
CONECT      C24    4 C22  S25 H242 H241
CONECT      S25    3 C24  O28  C29
CONECT      O28    1 S25
CONECT      C29    4 S25 H293 H292 H291
CONECT      O35    2 C23  H35
CONECT      O36    1 C23
CONECT      C42    4 C18  N21  S44  H42
CONECT      S44    2 C42  H44
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H2     1 C2
CONECT      H4O    1 O4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H16    1 N16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H35    1 O35
CONECT      H42    1 C42
CONECT      H44    1 S44
END   
HET    ACS             46
HETNAM     ACS 1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-A
HETNAM   2 ACS MINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
FORMUL      ACS    C13 H21 N3 O7 S2

RESIDUE   ACT      7
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACT              7
HETNAM     ACT ACETATE ION
FORMUL      ACT    C2 H3 O2 1-

RESIDUE   ACU      7
CONECT      CA     4 C    HA   HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ACU              7
HETNAM     ACU ACETALDEHYDE
FORMUL      ACU    C2 H4 O1

RESIDUE   ACV     49
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  HNB
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  HNE1 HNE2
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS7
CONECT      O18    1 C13
CONECT      O19    2 C1   HOJ
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  HNT
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  HO
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNB    1 N11
CONECT      H12    1 C12
CONECT     HNE1    1 N14
CONECT     HNE2    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS7    1 S17
CONECT      HOJ    1 O19
CONECT      HNT    1 N29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HO     1 O43
END   
HET    ACV             49
HETNAM     ACV L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
FORMUL      ACV    C14 H25 N3 O6 S1

RESIDUE   ACW     50
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37  C40
CONECT      C33    4 C32  C40 H331 H332
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C40    4 C32  C33 H401 H402
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H43    1 O43
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    ACW             50
HETNAM     ACW D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYL
HETNAM   2 ACW GLYCINE
FORMUL      ACW    C15 H25 N3 O6 S1

RESIDUE   ACX    126
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O1F  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C4B
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C4C
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  O1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 O1B  C3C  C5C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O1C    2 C1C  C4D
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 O1C  C3D  C5D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D  C4E
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      C1E    4 C2E  O1E  O5E  H1E
CONECT      C2E    4 C1E  C3E  O2E  H2E
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 O1D  C3E  C5E  H4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O1E    2 C1E  C4F
CONECT      O2E    2 C2E HO2E
CONECT      O3E    2 C3E HO3E
CONECT      O5E    2 C1E  C5E
CONECT      O6E    2 C6E HO6E
CONECT      C1F    4 C2F  O1F  O5F  H1F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      C3F    4 C2F  C4F  O3F  H3F
CONECT      C4F    4 O1E  C3F  C5F  H4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      O1F    2 C4A  C1F
CONECT      O2F    2 C2F HO2F
CONECT      O3F    2 C3F HO3F
CONECT      O5F    2 C1F  C5F
CONECT      O6F    2 C6F HO6F
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO2E    1 O2E
CONECT     HO3E    1 O3E
CONECT     HO6E    1 O6E
CONECT      H1F    1 C1F
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     HO2F    1 O2F
CONECT     HO3F    1 O3F
CONECT     HO6F    1 O6F
END   
HET    ACX            126
HETNAM     ACX ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)
FORMUL      ACX    C36 H60 O30

RESIDUE   ACY      8
CONECT      C      3 O    OXT  CH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CH3    4 C    H1   H2   H3
CONECT      HXT    1 OXT
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
END   
HET    ACY              8
HETNAM     ACY ACETIC ACID
FORMUL      ACY    C2 H4 O2

RESIDUE   ACZ     30
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      CZ     4 NH   CE2  CE1  HCZ
CONECT      CE2    3 CZ   CD2 HE22
CONECT      CD2    3 CE2  CG  HD22
CONECT      CG     4 CD2  CD1  CX   HCG
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CZ   CD1 HE11
CONECT      CX     4 CG   CB  HCX1 HCX2
CONECT      CB     4 CX   CA  HCB1 HCB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O2   O
CONECT      O2     2 C    HO2
CONECT      O      1 C
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HCZ    1 CZ
CONECT     HE22    1 CE2
CONECT     HD22    1 CD2
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    ACZ             30
HETSYN     ACZ 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     ACZ CIS-AMICLENOMYCIN
FORMUL      ACZ    C10 H16 N2 O2

RESIDUE   AD0     43
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6   O60
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      O60    1 C6
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O6'  OAP
CONECT      O1'    2 C1'  HD
CONECT      O2'    2 C2'  HE
CONECT      O3'    2 C3'  HF
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      OAP    1 C6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HD     1 O1'
CONECT      H3'    1 C3'
CONECT      HE     1 O2'
CONECT      HF     1 O3'
CONECT      H5'    1 C5'
CONECT      H6'    1 O6'
END   
HET    AD0             43
HETNAM     AD0 DIGALACTURONIC ACID
FORMUL      AD0    C12 H18 O13

RESIDUE   AD1     22
CONECT      CAG    4 NAM  CAL HAG1 HAG2
CONECT      NAM    3 CAG  CAA  CAI
CONECT      CAA    4 NAM HAA1 HAA2 HAA3
CONECT      CAI    3 NAM  CAF  CAH
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAC  CAJ
CONECT      OAC    1 CAK
CONECT      CAJ    3 CAK  OAB  CAE
CONECT      OAB    1 CAJ
CONECT      CAE    3 CAJ  CAH  HAE
CONECT      CAH    3 CAI  CAE  CAL
CONECT      CAL    4 CAG  CAH  OAD  HAL
CONECT      OAD    2 CAL HOAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
END   
HET    AD1             22
HETNAM     AD1 (3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
FORMUL      AD1    C9 H9 N1 O3

RESIDUE   AD2     41
CONECT      P1     4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O5P  O4P  O6P  O3'
CONECT      O5P    2 P2  HOP5
CONECT      O4P    1 P2
CONECT      O6P    2 P2  HOP6
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 P2   C3'
CONECT      OP3    2 P1  HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
xxCONECT     HOP3    1 OP3
END   
HET    AD2             41
HETNAM     AD2 2'-DEOXY-ADENOSINE-3'-5'-DIPHOSPHATE
FORMUL      AD2    C10 H15 N5 O9 P2

RESIDUE   AD3     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N9   C5   C3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    AD3             33
HETNAM     AD3 3-DEAZA-ADENOSINE
FORMUL      AD3    C11 H14 N4 O4

RESIDUE   AD4    137
CONECT      C34    4 C11 H341 H342 H343
CONECT      C11    4 C34  C7   C12  O11
CONECT      C7     4 C11  C8   C6   O6
CONECT      C8     4 C7   C9   O7   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C1   C31  O9
CONECT      C1     4 C10  C2   C5   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   C13
CONECT      C13    3 O1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C4     3 C3   C26  C5
CONECT      C26    4 C4  H261 H262 H263
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C7   C5   O5   H6
CONECT      O5     2 C6   C12
CONECT      C12    3 C11  O5   O12
CONECT      O12    1 C12
CONECT      C31    4 C10 H311 H312 H313
CONECT      O9     2 C10  C32
CONECT      C32    3 O9   O10  C33
CONECT      O10    1 C32
CONECT      C33    4 C32 H331 H332 H333
CONECT      O7     2 C8   C27
CONECT      C27    3 O7   O8   C28
CONECT      O8     1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C45 H301 H302
CONECT      O6     2 C7   HA
CONECT      O11    2 C11  H11
CONECT      C57    4 C56 H571 H572 H573
CONECT      C56    4 C57  C55  C54  O2T
CONECT      C55    4 C56 H551 H552 H553
CONECT      C54    4 C56 H541 H542 H543
CONECT      O2T    2 C56  C53
CONECT      C53    3 O2T  O1T  N1T
CONECT      O1T    1 C53
CONECT      N1T    3 C53  C52  H1T
CONECT      C52    4 N1T  C51 H521 H522
CONECT      C51    4 C52  C50 H511 H512
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C30  C46 H451 H452
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H6     1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HA     1 O6
CONECT      H11    1 O11
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H1T    1 N1T
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
END   
HET    AD4            137
HETSYN     AD4 ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     AD4 (3S,3AR,4S,6S,6AR,7S,8S,9BS)-6-(ACETYLOXY)-3,3A-DIHYDRO
HETNAM   2 AD4 XY-3,6,9-TRIMETHYL-8-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-7-
HETNAM   3 AD4 (OCTANOYLOXY)-2-OXO-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDROAZU
HETNAM   4 AD4 LENO[4,5-B]FURAN-4-YL 12-[(TERT-BUTOXYCARBONYL)AMINO]DO
HETNAM   5 AD4 DECANOATE
FORMUL      AD4    C47 H75 N1 O14

RESIDUE   AD5     56
CONECT      CAK    4 CAG  CBB HAK1 HAK2
CONECT      CAG    4 CAK  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAH HAF1 HAF2
CONECT      CAH    4 CAF  CAL HAH1 HAH2
CONECT      CAL    4 CAH  CBB HAL1 HAL2
CONECT      CBB    4 CAK  CAL  N6   HBB
CONECT      N6     3 CBB  C6   H6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAV  H2
CONECT      CAV    3 N2   CAB  CAA
CONECT      CAB    3 CAV  CAD  HAB
CONECT      CAD    3 CAB  CAW  HAD
CONECT      CAA    3 CAV  CAC  HAA
CONECT      CAC    3 CAA  CAW  HAC
CONECT      CAW    3 CAD  CAC  NBC
CONECT      NBC    3 CAW  CAM  CAN
CONECT      CAM    4 NBC  CAI HAM1 HAM2
CONECT      CAI    4 CAM  OAU HAI1 HAI2
CONECT      OAU    2 CAI  CAJ
CONECT      CAJ    4 OAU  CAN HAJ1 HAJ2
CONECT      CAN    4 NBC  CAJ HAN1 HAN2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HBB    1 CBB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      H6     1 N6
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
END   
HET    AD5             56
HETNAM     AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine
HETNAM   2 AD5 -2,6-diamine
FORMUL      AD5    C21 H27 N7 O1

RESIDUE   AD6     27
CONECT      NAI    2 CAH  CAQ
CONECT      CAH    3 NAI  CAN  HAH
CONECT      CAN    3 CAH  SAL  BR
CONECT      SAL    2 CAN  CAQ
CONECT      CAQ    3 NAI  SAL  NAK
CONECT      NAK    3 CAQ  CAO  HAK
CONECT      CAO    3 NAK  CAE  CAD
CONECT      CAE    3 CAO  CAG  HAE
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAD    3 CAO  CAF  HAD
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAP    3 CAG  CAF  CAM
CONECT      CAM    3 CAP  OAB  NAJ
CONECT      OAB    1 CAM
CONECT      NAJ    3 CAM  CAA  HAJ
CONECT      CAA    4 NAJ HAA1 HAA2 HAA3
CONECT      BR     1 CAN
CONECT      HAH    1 CAH
CONECT      HAK    1 NAK
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAJ    1 NAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    AD6             27
HETNAM     AD6 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide
FORMUL      AD6    C11 H10 Br1 N3 O1 S1

RESIDUE   AD7     68
CONECT      CBA    4 CAZ  HBA  C19 HBAA
CONECT      CAZ    4 CBA  CAY  HAZ HAZA
CONECT      CAY    4 CAZ  CAX  HAY HAYA
CONECT      CAX    4 CAY  CAW  HAX HAXA
CONECT      CAW    4 CAX  CAV  HAW HAWA
CONECT      CAV    4 CAW  OAK  HAV HAVA
CONECT      OAK    2 CAV  CAJ
CONECT      CAJ    4 OAK  OAS  CAL  HAJ
CONECT      OAS    2 CAJ  CAR
CONECT      CAR    4 OAS  CAT  CAP  HAR
CONECT      CAT    4 CAR  OAU  HAT HATA
CONECT      OAU    2 CAT HOAU
CONECT      CAP    4 CAR  OAQ  CAN  HAP
CONECT      OAQ    2 CAP HOAQ
CONECT      CAN    4 CAP  NAO  CAL  HAN
CONECT      NAO    3 CAN HNAO HNAA
CONECT      CAL    4 CAJ  CAN  OAM  HAL
CONECT      OAM    2 CAL  CAA
CONECT      CAA    4 OAM  CAB  OAI  HAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      OAI    2 CAA  CAE
CONECT      CAE    4 OAI  CAF  CAD  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      CAD    4 CAE  OAH  CAC  HAD
CONECT      OAH    2 CAD HOAH
CONECT      CAC    4 CAB  CAD  OAG  HAC
CONECT      OAG    2 CAC HOAG
CONECT      HBA    1 CBA
CONECT      C19    4 CBA  H35  H36  C20
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HOAU    1 OAU
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT      HAN    1 CAN
CONECT     HNAO    1 NAO
CONECT     HNAA    1 NAO
CONECT      HAL    1 CAL
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAC    1 CAC
CONECT     HOAG    1 OAG
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      C20    4 C19  H37  H38  H39
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C20
END   
HET    AD7             68
HETSYN     AD7 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide; amino-d
HETSYN   2 AD7 eoxy-acceptor
HETNAM     AD7 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hex
HETNAM   2 AD7 opyranosyl)-beta-D-galactopyranoside
FORMUL      AD7    C20 H39 N1 O8

RESIDUE   AD8     38
CONECT      N      3 CAQ  CAN  CA
CONECT      CAQ    3 N    NAP  HAQ
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 NAP  CAN  HAO
CONECT      CAN    3 N    CAO  HAN
CONECT      CA     4 N    C    HA   HAA
CONECT      C      3 CA   O    CAE
CONECT      O      1 C
CONECT      CAE    4 C    CAF  CAI  CAD
CONECT      CAF    4 CAE  CAA  HAF HAFA
CONECT      CAI    4 CAE  CAJ  HAI HAIA
CONECT      CAD    4 CAE  CAC  HAD HADA
CONECT      CAC    4 CAD  CAB  CAH  HAC
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAH    4 CAC  CAJ  HAH HAHA
CONECT      CAJ    4 CAI  CAH  CAG  HAJ
CONECT      CAG    4 CAJ  CAA  HAG HAGA
CONECT      CAA    4 CAF  CAB  CAG HAAA
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAAA    1 CAA
END   
HET    AD8             38
HETSYN     AD8 2-(1H-imidazol-1-yl)-1-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7
HETSYN   2 AD8 ~]dec-1-yl]ethanone
HETNAM     AD8 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
FORMUL      AD8    C15 H20 N2 O1

RESIDUE   AD9     47
CONECT      VG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 VG
CONECT      O2G    2 VG  H2G1
CONECT      O3G    2 VG  H3G1
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 VG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT     H2G1    1 O2G
CONECT     H3G1    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
END   
HET    AD9             47
HETNAM     AD9 ADP METAVANADATE
FORMUL      AD9    C10 H16 N5 O13 P2 V1

RESIDUE   ADA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6B  O6A
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6B    2 C6   H6B
CONECT      O6A    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA     1 O1
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6B    1 O6B
END   
HET    ADA             23
HETSYN     ADA ALPHA D-GALACTURONIC ACID
HETNAM     ADA ALPHA-D-GALACTOPYRANURONIC ACID
FORMUL      ADA    C6 H10 O7

RESIDUE   ADB     35
CONECT      C1     3 O7   C2   C6
CONECT      O7     2 C1   C8
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C8     3 O7   N1   N3
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N2
CONECT      N5     3 C9   C11  HN5
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   N4   N3
CONECT      N4     3 C10 HN41 HN42
CONECT      N3     2 C8   C10
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    ADB             35
HETNAM     ADB 4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YL
HETNAM   2 ADB AMINO]-BENZONITRILE
FORMUL      ADB    C16 H10 Cl2 N6 O1

RESIDUE   ADC     28
CONECT      C5'    3 C4'  C1'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C1'    4 C5'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADC             28
HETNAM     ADC (1'R,2'S)-9-(2-HYDROXY-3'-KETO-CYCLOPENTEN-1-YL)ADENINE
FORMUL      ADC    C10 H11 N5 O2

RESIDUE   ADD     57
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CM2  C3   H2
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   CM6  C7   H6
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   CM8  C9   H8
CONECT      CM8    4 C8  HM81 HM82 HM83
CONECT      C9     4 C8   O9   C'   H9
CONECT      O9     2 C9   CM9
CONECT      CM9    4 O9  HM91 HM92 HM93
CONECT      C'     4 C9   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H9     1 C9
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    ADD             57
HETNAM     ADD 2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID
FORMUL      ADD    C20 H33 N1 O3

RESIDUE   ADE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADE             15
HETNAM     ADE ADENINE
FORMUL      ADE    C5 H5 N5

RESIDUE   ADF     62
CONECT      C1     3 C2   O3   N8
CONECT      C2     4 C1   C4   N7   H2
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C9   N7   H6
CONECT      C9     4 C6   O11  H91  H92
CONECT      O3     1 C1
CONECT      N7     3 C2   C6   HN7
CONECT      N8     3 C1   C12  C15
CONECT      C10    3 O11  C16  C20
CONECT      O11    2 C9   C10
CONECT      C12    4 N8   C13  C21  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N8   C14 H151 H152
CONECT      C16    3 C10  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      C21    4 C12  N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C18  O28  O29
CONECT      C24    4 C16  C25  C26  C27
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    4 C24 H271 H272 H273
CONECT      O28    2 C23 HO28
CONECT      O29    1 C23
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HO28    1 O28
END   
HET    ADF             62
HETNAM     ADF 4-{[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CAR
HETNAM   2 ADF BONYL}PYRROLIDIN-2-YL]METHOXY}-3-TERT-BUTYLBENZOIC ACID
FORMUL      ADF    C22 H33 N3 O4

RESIDUE   ADG     26
CONECT      C5     4 O    C4   C6   H5
CONECT      O      2 C5   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     4 C3   H31  H32  H33
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6     1 O6
END   
HET    ADG             26
HETNAM     ADG O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      ADG    C6 H14 N1 O5 1+

RESIDUE   ADH     24
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   C5   H71
CONECT      N1     3 C1  HN12 HN22
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT     HN12    1 N1
CONECT     HN22    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    ADH             24
HETNAM     ADH 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE
FORMUL      ADH    C7 H13 N1 O3

RESIDUE   ADI     40
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADI             40
HETNAM     ADI 2',3'-DIDEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      ADI    C10 H15 N5 O8 P2

RESIDUE   ADJ    110
CONECT      PB     4 O1B  O2B  O3A  O5R
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HOB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HOA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1N    3 C6N  C2N  C1R
CONECT      C6N    4 N1N  C5N  H6N HC6N
CONECT      C5N    4 C6N  C4N  H5N HC5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    4 N1N  C3N  H2N HC2N
CONECT      C7N    4 C3N  O7N  O2P  H7N
CONECT      O7N    2 C7N HON7
CONECT      O5R    2 PB   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C1R    4 N1N  O4R  C2R  H1R
CONECT      C2R    4 C1R  O2R  C3R  H2R
CONECT      O2R    2 C2R HOR2
CONECT      C3R    4 C4R  C2R  O3R  H3R
CONECT      O3R    2 C3R HOR3
CONECT      P1     4 O1P  O2P  O3P  O5S
CONECT      O1P    1 P1
CONECT      O2P    2 C7N  P1
CONECT      O3P    2 P1   HOP
CONECT      O5S    2 P1   C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  O4S  C3S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  N9X  C2S  H1S
CONECT      N9X    3 C1S  C4X  C8X
CONECT      C4X    3 N9X  N3X  C5X
CONECT      N3X    2 C4X  C2X
CONECT      C2X    3 N3X  N1X  H2X
CONECT      N1X    2 C2X  C6X
CONECT      C6X    3 N1X  N6X  C5X
CONECT      N6X    3 C6X HX61 HX62
CONECT      C5X    3 C4X  C6X  N7X
CONECT      N7X    2 C5X  C8X
CONECT      C8X    3 N9X  N7X  H8X
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HOS2
CONECT      C3S    4 C4S  C2S  O3S  H3S
CONECT      O3S    2 C3S HOS3
xxCONECT      HOB    1 O2B
xxCONECT      HOA    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6N    1 C6N
CONECT     HC6N    1 C6N
CONECT      H5N    1 C5N
CONECT     HC5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H2N    1 C2N
CONECT     HC2N    1 C2N
CONECT      H7N    1 C7N
CONECT     HON7    1 O7N
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H1R    1 C1R
CONECT      H2R    1 C2R
CONECT     HOR2    1 O2R
CONECT      H3R    1 C3R
CONECT     HOR3    1 O3R
xxCONECT      HOP    1 O3P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
CONECT      H2X    1 C2X
CONECT     HX61    1 N6X
CONECT     HX62    1 N6X
CONECT      H8X    1 C8X
CONECT      H2S    1 C2S
CONECT     HOS2    1 O2S
CONECT      H3S    1 C3S
CONECT     HOS3    1 O3S
END   
HET    ADJ            110
HETSYN     ADJ NADP-A
HETNAM     ADJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIAT
HETNAM   2 ADJ E
FORMUL      ADJ    C31 H44 N11 O21 P3

RESIDUE   ADK     18
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   C3A
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C3A    4 N3  H3A1 H3A2 H3A3
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
END   
HET    ADK             18
HETSYN     ADK 3-METHYLADENINE
HETNAM     ADK 3-METHYL-3H-PURIN-6-YLAMINE
FORMUL      ADK    C6 H7 N5

RESIDUE   ADL     33
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C3   C9  H101 H102
CONECT      C11    3 C8   C12  O3
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C9   C13 HC14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O5   O4
CONECT      O1     2 C5   HO1
CONECT      O2     1 C7
CONECT      O3     2 C11  HO3
CONECT      O5     1 C16
CONECT      O4     2 C16  HO4
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ADL             33
HETSYN     ADL ACETYL DITHRANOL
HETNAM     ADL (1,8-DIHYDROXY-9-OXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETI
HETNAM   2 ADL C ACID
FORMUL      ADL    C16 H12 O5

RESIDUE   ADM     26
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADM             26
HETNAM     ADM ADAMANTANE
FORMUL      ADM    C10 H16

RESIDUE   ADN     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADN             32
HETNAM     ADN ADENOSINE
FORMUL      ADN    C10 H13 N5 O4

RESIDUE   ADO     25
CONECT      C1     4 C2   C8   C9   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C1   C7   H81  H82
CONECT      C9     4 C1   C5   H91  H92
CONECT      C10    4 C3   C7  H101 H102
CONECT      O2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    ADO             25
HETNAM     ADO ADAMANTANONE
FORMUL      ADO    C10 H14 O1

RESIDUE   ADP     42
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADP             42
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE
FORMUL      ADP    C10 H15 N5 O10 P2

RESIDUE   ADQ     63
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N9   H1D
CONECT      N9     3 C1D  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1D    1 C1D
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    ADQ             63
HETSYN     ADQ ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE
HETSYN   2 ADQ  ESTER
HETNAM     ADQ ADENOSINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      ADQ    C16 H25 N5 O15 P2

RESIDUE   ADR     24
CONECT      C      4 O    C4   C5   HC
CONECT      O      2 C    C1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C    C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C    N6   H51  H52
CONECT      N6     3 C5   H61  H62
CONECT      HC     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    ADR             24
HETNAM     ADR 2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-RIBO-HEXOPYRANOSYL
FORMUL      ADR    C6 H14 N2 O2

RESIDUE   ADS     37
CONECT      P      4 O1P  S2P  S3P  O5'
CONECT      O1P    1 P
CONECT      S2P    2 P   HSP2
CONECT      S3P    2 P   HSP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HSP2    1 S2P
CONECT     HSP3    1 S3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADS             37
HETNAM     ADS ADENOSINE-5'-(DITHIO)PHOSPHATE
FORMUL      ADS    C10 H14 N5 O5 P1 S2

RESIDUE   ADT     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    ADT             37
HETSYN     ADT ((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADT 3'-DEOXY-3'-ACETAMIDO-THYMIDINE
FORMUL      ADT    C12 H17 N3 O5

RESIDUE   ADU     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8' HN3'
CONECT      C8'    3 N3'  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    ADU             35
HETSYN     ADU ((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)
HETNAM     ADU 3'-DEOXY-3'-ACETAMIDO-URIDINE
FORMUL      ADU    C11 H15 N3 O6

RESIDUE   ADV     61
CONECT      PA     4 O5'  CX   O2A  O1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 PA   PB   HX1  HX2
CONECT      PB     4 CX   O1B  OR5  O2B
CONECT      O1B    1 PB
CONECT      OR5    2 PB   CR5
CONECT      CR5    4 OR5  CR4 H5R1 H5R2
CONECT      CR4    4 CR5  OR4  CR3  HR4
CONECT      OR4    2 CR4  CR1
CONECT      CR3    4 CR4  OR3  CR2  HR3
CONECT      OR3    2 CR3 HOR3
CONECT      CR2    4 CR3  OR2  CR1  HR2
CONECT      OR2    2 CR2 HOR2
CONECT      CR1    4 OR4  CR2  OR1  HR1
CONECT      OR1    2 CR1 HOR1
CONECT      O2A    2 PA  HOA2
CONECT      O2B    2 PB  HOB2
CONECT      O1A    1 PA
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H'4    1 C4'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'1    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT     H5R1    1 CR5
CONECT     H5R2    1 CR5
CONECT      HR4    1 CR4
CONECT      HR3    1 CR3
CONECT     HOR3    1 OR3
CONECT      HR2    1 CR2
CONECT     HOR2    1 OR2
CONECT      HR1    1 CR1
CONECT     HOR1    1 OR1
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    ADV             61
HETSYN     ADV AMPCPR; {[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYD
HETSYN   2 ADV RO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHO
HETSYN   3 ADV NIC ACID MONO-(3,4,5-TRIHYDROXY-TETRAHYDRO-FURAN-2-YLME
HETSYN   4 ADV THYL) ESTER
HETNAM     ADV ALPHA-BETA METHYLENE ADP-RIBOSE
FORMUL      ADV    C16 H25 N5 O13 P2

RESIDUE   ADW     42
CONECT      WB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 WB
CONECT      O2B    2 WB  HOB2
CONECT      O3B    2 WB  HOB3
CONECT      WA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 WA
CONECT      O2A    2 WA  HOA2
CONECT      O3A    2 WB   WA
CONECT      O5'    2 WA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADW             42
HETNAM     ADW ADENOSINE-5'-DITUNGSTATE
FORMUL      ADW    C10 H15 N5 O10 W2

RESIDUE   ADX     41
CONECT      SB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 SB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADX             41
HETNAM     ADX ADENOSINE-5'-PHOSPHOSULFATE
FORMUL      ADX    C10 H14 N5 O10 P1 S1

RESIDUE   ADY     30
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    1 C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ADY             30
HETNAM     ADY 3'-OXO-ADENOSINE
FORMUL      ADY    C10 H11 N5 O4

RESIDUE   ADZ     18
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9  H1'1 H1'2 H1'3
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    ADZ             18
HETNAM     ADZ 9-METHYL-9H-PURIN-6-AMINE
FORMUL      ADZ    C6 H7 N5

RESIDUE   AE1     38
CONECT      O1     2 C3   HO1
CONECT      C3     3 O1   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N    P    H1
CONECT      N      3 C1   HN1  HN2
CONECT      P      4 C1   O1P  O2P  C8
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      C8     4 P    C6   H81  H82
CONECT      C6     4 C8   C7   C5   H6
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HO3
CONECT      C5     4 C6   C16  H51  H52
CONECT      C16    4 C5   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H183 H181 H182
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      H1P    1 O1P
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H183    1 C18
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    AE1             38
HETNAM     AE1 2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANY
HETNAM   2 AE1 L]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      AE1    C10 H20 N1 O6 P1

RESIDUE   AE2     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AE2             51
HETNAM     AE2 AETIOCHOLANOLONE
FORMUL      AE2    C19 H30 O2

RESIDUE   AE3     23
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2  H2C1 H2C2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   O3  H4C1 H4C2
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  H5C1 H5C2
CONECT      C6     4 C5   O4  H6C1 H6C2
CONECT      O4     2 C6   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 O4
END   
HET    AE3             23
HETNAM     AE3 2-(2-ETHOXYETHOXY)ETHANOL
FORMUL      AE3    C6 H14 O3

RESIDUE   AE4     44
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9  H8C1 H8C2
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      C11    4 O10  C12 H111 H112
CONECT      O10    2 C9   C11
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  H19
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
END   
HET    AE4             44
HETNAM     AE4 3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL
FORMUL      AE4    C12 H26 O6

RESIDUE   AE8     60
CONECT      C13    3 C14  C12  H13
CONECT      C20    3 C19  N21  H20
CONECT      C28    3 C26  N29  H28
CONECT      C25    3 C24  C26  C2
CONECT      C24    3 C25  C30  N23
CONECT      C14    3 C13  C19  O15
CONECT      C19    3 C20  C14  O18
CONECT      C26    3 C28  C25  F27
CONECT      C30    3 C24  C31  N29
CONECT      C12    3 C13  C11  N21
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  N23  O34
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C22    4 C2   N23 H221 H222
CONECT      C5     4 C6   N4  H51C H52C
CONECT      C9     4 C8   N4  H91C H92C
CONECT      C16    4 C17  O15 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      C7     4 C6   C8   N10  H7
CONECT      C2     4 C25  C22  C3   O1
CONECT      C11    4 C12  N10 H111 H112
CONECT      C3     4 C2   N4  H31C H32C
CONECT      N29    2 C28  C30
CONECT      N21    2 C20  C12
CONECT      N23    3 C24  C33  C22
CONECT      N4     3 C5   C9   C3
CONECT      N10    3 C7   C11  H10
CONECT      O34    1 C33
CONECT      O15    2 C14  C16
CONECT      O18    2 C19  C17
CONECT      O1     2 C2   H1
CONECT      F27    1 C26
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H32    1 C32
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H10    1 N10
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
END   
HET    AE8             60
HETNAM     AE8 (S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-y
HETNAM   2 AE8 l)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydrox
HETNAM   3 AE8 y-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
FORMUL      AE8    C24 H26 F1 N5 O4

RESIDUE   AE9     11
CONECT      NAS    2 CAM  NAT
CONECT      CAM    4 NAS  CAO HAM1 HAM2
CONECT      CAO    4 CAM  O1  HAO1 HAO2
CONECT      O1     2 CAO  H1
CONECT      NAC    1 NAT
CONECT      NAT    2 NAS  NAC
CONECT      H1     1 O1
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
END   
HET    AE9             11
HETNAM     AE9 2-AZIDOETHANOL
FORMUL      AE9    C2 H5 N3 O1

RESIDUE   AEA     21
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C3   C2   H11
CONECT      C3     4 C1   S1   H31  H32
CONECT      C2     3 C1   N2   O3
CONECT      N2     3 C2  HN21 HN22
CONECT      S1     2 C3   C4
CONECT      C4     4 S1   C5   H41  H42
CONECT      O1     1 C5
CONECT      C5     3 C4   O1   O2
CONECT      O3     1 C2
CONECT      O2     2 C5  HO21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO21    1 O2
END   
HET    AEA             21
HETNAM     AEA (2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETIC ACID
FORMUL      AEA    C5 H10 N2 O3 S1

RESIDUE   AED     37
CONECT      C4     3 C8   O9   C1
CONECT      C5     4 C10  C2   H5   H5A
CONECT      C6     4 C2   C11  H6   H6A
CONECT      C7     3 C13  C12  C3
CONECT      C8     3 C4   C12  H8
CONECT      C10    4 C5   C14  H10 H10A
CONECT      C13    4 C7   C15  H13 H13A
CONECT      C15    4 C13  N16  H15 H15A
CONECT      O9     2 C4   HO9
CONECT      C12    3 C7   C8   H12
CONECT      N16    3 C15 HN16 HN1A
CONECT      C3     3 C7   C1   H3
CONECT      C1     3 C4   C3   C2
CONECT      C2     4 C5   C6   C1   H2
CONECT      C14    4 C10  C11  H14 H14A
CONECT      C11    4 C6   C14  H11 H11A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HO9    1 O9
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    AED             37
HETNAM     AED 4-(2-aminoethyl)-2-cyclohexylphenol
FORMUL      AED    C14 H21 N1 O1

RESIDUE   AEE     65
CONECT      CAQ    4 CAO  NBG HAQ1 HAQ2
CONECT      CAO    4 CAQ  NBF HAO1 HAO2
CONECT      NBF    3 CAO  CAN  CAP
CONECT      CAN    4 NBF  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAP    4 NBF  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NBG HAR1 HAR2
CONECT      NBG    3 CAQ  CAR  CAS
CONECT      CAS    4 NBG  CAX HAS1 HAS2
CONECT      CAX    3 CAS  CAI  CAJ
CONECT      CAI    3 CAX  CAK  HAI
CONECT      CAK    3 CAI  CAY  HAK
CONECT      CAJ    3 CAX  CAL  HAJ
CONECT      CAL    3 CAJ  CAY  HAL
CONECT      CAY    3 CAK  CAL  CBA
CONECT      CBA    3 CAY  NAW  CAM
CONECT      NAW    3 CBA  C4   HAW
CONECT      CAM    3 CBA  C5   HAM
CONECT      C5     3 CAM  C4   C6
CONECT      C4     3 NAW  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAV
CONECT      NAV    3 C6   CBE  HAV
CONECT      CBE    4 NAV  CAB  CAZ  HBE
CONECT      CAB    4 CBE HAB1 HAB2 HAB3
CONECT      CAZ    3 CBE  CAG  CAH
CONECT      CAG    3 CAZ  CAD  HAG
CONECT      CAD    3 CAG  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAH    3 CAZ  CAE  HAH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAW    1 NAW
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAV    1 NAV
CONECT      HBE    1 CBE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    AEE             65
HETNAM     AEE 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-P
HETNAM   2 AEE HENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
FORMUL      AEE    C27 H32 N6

RESIDUE   AEF     21
CONECT      C4     4 C7   C1   H4   H4A
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C8   C3   H6
CONECT      C7     4 C4   N9   H7   H7A
CONECT      C8     3 C5   C6   O10
CONECT      O10    2 C8  HO10
CONECT      C3     3 C6   C1   H3
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      N9     3 C7   HN9 HN9A
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO10    1 O10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    AEF             21
HETNAM     AEF 4-(2-aminoethyl)phenol
FORMUL      AEF    C8 H11 N1 O1

RESIDUE   AEG     24
CONECT      C4     4 C7   C1   H4   H4A
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C8   C3   H6
CONECT      C7     4 C4   N10  C9   H7
CONECT      C8     3 C5   C6   O11
CONECT      O11    2 C8  HO11
CONECT      C3     3 C6   C1   H3
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      N10    3 C7  HN10 HN1A
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HO11    1 O11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    AEG             24
HETNAM     AEG 4-[(2R)-2-aminopropyl]phenol
FORMUL      AEG    C9 H13 N1 O1

RESIDUE   AEH     27
CONECT      C4     4 C8   C1   H4   H4A
CONECT      C5     3 C10  C9   C2
CONECT      C6     3 C3   C9   H6
CONECT      C8     4 C4   H8   H8A  H8B
CONECT      C10    4 C5   C11  H10 H10A
CONECT      N12    3 C11 HN12 HN1A
CONECT      O7     2 C3   HO7
CONECT      C3     3 C6   O7   C1
CONECT      C9     3 C5   C6   H9
CONECT      C11    4 C10  N12  H11 H11A
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C4   C3   C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H2     1 C2
END   
HET    AEH             27
HETNAM     AEH 4-(2-aminoethyl)-2-ethylphenol
FORMUL      AEH    C10 H15 N1 O1

RESIDUE   AEI     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   CD
CONECT      CD     4 OG1  OE1  CE2  HD
CONECT      OE1    2 CD   HE1
CONECT      CE2    4 CD   CZ  HE22 HE23
CONECT      CZ     4 CE2  NH1  CH2  HZ
CONECT      NH1    3 CZ  HH11 HH12
CONECT      CH2    3 CZ   OT1  OT2
CONECT      OT1    1 CH2
CONECT      OT2    2 CH2  HOT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD     1 CD
CONECT      HE1    1 OE1
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HZ     1 CZ
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HOT    1 OT2
END   
HET    AEI             32
HETNAM     AEI THREONINE-ASPARTIC ESTER
FORMUL      AEI    C8 H16 N2 O6

RESIDUE   AEJ     66
CONECT      O42    2 C39  H42
CONECT      C39    3 O42  C37  C40
CONECT      C37    3 C39  C35  H37
CONECT      C35    3 C37  C34  H35
CONECT      C34    3 C35  C33  C24
CONECT      C33    3 C34  C40  C30
CONECT      C40    3 C39  C33  H40
CONECT      C24    4 C34  N26  C19  H24
CONECT      N26    3 C24  C44  C27
CONECT      C44    3 N26  C45  C53
CONECT      C45    3 C44  C47  H45
CONECT      C47    3 C45  C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C44  C51  H53
CONECT      C27    4 N26  C30 H271 H272
CONECT      C30    4 C33  C27 H301 H302
CONECT      C19    3 C24  C20  C17
CONECT      C20    3 C19  C22  H20
CONECT      C22    3 C20  C14  H22
CONECT      C14    3 C22  C15  N7
CONECT      C15    3 C14  C17  H15
CONECT      C17    3 C19  C15  H17
CONECT      N7     3 C14  C8   C4
CONECT      C8     4 N7   C11  H81  H82
CONECT      C11    4 C8   N1  H111 H112
CONECT      N1     3 C11  C2   C64
CONECT      C2     4 N1   C4   C55  H2
CONECT      C4     4 N7   C2   H41 H42A
CONECT      C55    4 C2   C58 H551 H552
CONECT      C58    4 C55  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 N1   C61 H641 H642
CONECT      H42    1 O42
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H24    1 C24
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
END   
HET    AEJ             66
HETSYN     AEJ 1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PH
HETSYN   2 AEJ ENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
HETNAM     AEJ (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL
HETNAM   2 AEJ ]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
FORMUL      AEJ    C29 H33 N3 O1

RESIDUE   AEK     49
CONECT      N1     3 C1   C2   H23
CONECT      N3     3 C6   C7   HN3
CONECT      C4     3 C5   C13  C3
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   H6   H6A
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     4 C7   C9   C12  H8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    3 C4   N4   C16
CONECT      C15    3 N5   O1   C16
CONECT      C17    3 C16  C18  H17
CONECT      C1     4 N1   H1   H1A  H24
CONECT      C2     3 N1   N2   N6
CONECT      N2     3 C2   C3   HN2
CONECT      C3     3 C4   N2   C18
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      N4     2 C13  C14
CONECT      C14    3 N4   N5   H14
CONECT      N5     3 C15  C14  HN5
CONECT      O1     1 C15
CONECT      C16    3 C13  C15  C17
CONECT      C18    3 C17  C3   N6
CONECT      N6     2 C2   C18
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      HN2    1 N2
CONECT      H23    1 N1
CONECT      H24    1 C1
END   
HET    AEK             49
HETNAM     AEK 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3
HETNAM   2 AEK ,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AEK    C18 H24 N6 O1

RESIDUE   AEM     10
CONECT      C1     3 N1   C2   HA
CONECT      N1     2 C1   H1
CONECT      C2     4 C1   N2  H2C1 H2C2
CONECT      N2     3 C2  H2N1 H2N2
CONECT      HA     1 C1
CONECT      H1     1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    AEM             10
HETNAM     AEM 2-AMINOETHANIMIDIC ACID
FORMUL      AEM    C2 H6 N2

RESIDUE   AEN     37
CONECT      C1     3 C2   C9   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  N6'
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      C2'    3 C1'  O2'  N3'
CONECT      O2'    1 C2'
CONECT      N3'    3 C2'  C4' HN'3
CONECT      C4'    4 N3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N6' H5'1 H5'2
CONECT      N6'    3 C5   C5' HN'6
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     HN'3    1 N3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN'6    1 N6'
CONECT     HOS3    1 O3S
END   
HET    AEN             37
HETNAM     AEN 5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE
FORMUL      AEN    C14 H16 N2 O4 S1

RESIDUE   AEP     29
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   P    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      P      4 C1   C4   O1P  O2P
CONECT      C4     4 P    C6   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C4   C5   C7   H6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
END   
HET    AEP             29
HETNAM     AEP 3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-MET
HETNAM   2 AEP HYL-PROPIONIC ACID
FORMUL      AEP    C7 H14 N1 O6 P1

RESIDUE   AER     57
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    AER             57
HETSYN     AER (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2
HETSYN   2 AER ,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenan
HETSYN   3 AER thren-3-ol
HETNAM     AER Abiraterone
FORMUL      AER    C24 H31 N1 O1

RESIDUE   AES     23
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S    C6
CONECT      S      4 C1   F    O1S  O2S
CONECT      F      1 S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    AES             23
HETSYN     AES AEBSF
HETNAM     AES 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
FORMUL      AES    C8 H10 F1 N1 O2 S1

RESIDUE   AET     57
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CM6  C10
CONECT      CM6    4 N6  HM61 HM62 HM63
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    3 N6   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    3 C12  ODA  ODB
CONECT      ODA    1 C13
CONECT      ODB    2 C13  H13
CONECT      C14    4 C12  O14  C15  H14
CONECT      O14    2 C14  HO4
CONECT      C15    4 C14 H151 H152 H153
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H2     1 C2
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT      H13    1 ODB
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AET             57
HETSYN     AET N-(NEBULARIN-6-YL-METHYLCARBAMOYL)-L-THREONINE-5'-MONOP
HETSYN   2 AET HOSPHATE
HETNAM     AET N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)METHYLCARBAMOYL]THR
HETNAM   2 AET EONINE-5'-MONOPHOSPHATE
FORMUL      AET    C16 H23 N6 O11 P1

RESIDUE   AEW     48
CONECT      CAV    4 CAU HAV1 HAV2 HAV3
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAM HAQ1 HAQ2
CONECT      CAM    3 CAQ  CAH  CAN
CONECT      CAH    3 CAM  CAC  HAH
CONECT      CAC    3 CAH  OAA  NAD
CONECT      OAA    1 CAC
CONECT      CAN    3 CAM  CAI  HAN
CONECT      CAI    3 CAN  NAD  HAI
CONECT      NAD    3 CAC  CAI  CAE
CONECT      CAE    4 NAD  CAF HAE1 HAE2
CONECT      CAF    3 CAE  CAG  CAJ
CONECT      CAG    3 CAF  CAB  CAK
CONECT      CAB    4 CAG HAB1 HAB2 HAB3
CONECT      CAJ    3 CAF  CAO  HAJ
CONECT      CAO    3 CAJ  CAP  HAO
CONECT      CAP    3 CAO  CAK  HAP
CONECT      CAK    3 CAG  CAP  NAL
CONECT      NAL    3 CAK HAL1 HAL2
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAJ    1 CAJ
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAL1    1 NAL
CONECT     HAL2    1 NAL
END   
HET    AEW             48
HETNAM     AEW 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
FORMUL      AEW    C19 H26 N2 O1

RESIDUE    AF     25
CONECT      N      3 C2   HN1  HN2
CONECT      C2     3 N    C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  C9A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     4 C8A  C9A  H91  H92
CONECT      C9A    3 C4A  C9   C1
CONECT      C1     3 C2   C9A  H1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
END   
HET    AF              25
HETNAM     AF  2-AMINOFLUORENE
FORMUL      AF     C13 H11 N1

RESIDUE   AF1     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C1   H23
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      N4     3 C4   C1H  HN4
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H  H7H H7HA
CONECT      O2H    2 C2H HO2H
CONECT      O3H    2 C3H HO3H
CONECT      O4H    2 C4H HO4H
CONECT      O7H    2 C7H HO7H
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT      H7H    1 C7H
CONECT     H7HA    1 C7H
CONECT     HO2H    1 O2H
CONECT     HO3H    1 O3H
CONECT     HO4H    1 O4H
CONECT     HO7H    1 O7H
CONECT      H23    1 O1
END   
HET    AF1             45
HETNAM     AF1 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydro
HETNAM   2 AF1 xymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose
FORMUL      AF1    C13 H23 N1 O8

RESIDUE   AF2     36
CONECT      F      1 C2'
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 F    C1'  C3'  H2'
CONECT      OP1    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    AF2             36
HETNAM     AF2 2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
FORMUL      AF2    C10 H13 F1 N5 O6 P1

RESIDUE   AF3      4
CONECT      AL     3 F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
END   
HET    AF3              4
HETNAM     AF3 ALUMINUM FLUORIDE
FORMUL      AF3    Al1 F3

RESIDUE   AF4     61
CONECT      C1     4 C2   H30  H32  H31
CONECT      C2     4 C1   C3   N4   H33
CONECT      C3     4 C2   H34  H35  H36
CONECT      N4     3 C2   C5   H37
CONECT      C5     4 N4   N6   C7   H5
CONECT      N6     3 C5   H38  H39
CONECT      C7     3 C5   C10  C8
CONECT      C10    3 C7   C11  H42
CONECT      C11    3 C10  C12  H43
CONECT      C8     3 C7   C9   H40
CONECT      C9     3 C8   C12  H41
CONECT      C12    3 C11  C9   C13
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  O16  H45
CONECT      O16    2 C15  C17
CONECT      C14    3 C13  C17  H44
CONECT      C17    3 O16  C14  C18
CONECT      C18    3 C17  C21  C19
CONECT      C21    3 C18  C22  H48
CONECT      C22    3 C21  C23  H49
CONECT      C19    3 C18  C20  H46
CONECT      C20    3 C19  C23  H47
CONECT      C23    3 C22  C20  C24
CONECT      C24    4 C23  N25  N26  H24
CONECT      N25    3 C24  H50  H51
CONECT      N26    3 C24  C27  H52
CONECT      C27    4 N26  C29  C28  H53
CONECT      C29    4 C27  H57  H59  H58
CONECT      C28    4 C27  H54  H55  H56
CONECT      H30    1 C1
CONECT      H32    1 C1
CONECT      H31    1 C1
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C3
CONECT      H36    1 C3
CONECT      H37    1 N4
CONECT      H5     1 C5
CONECT      H38    1 N6
CONECT      H39    1 N6
CONECT      H42    1 C10
CONECT      H43    1 C11
CONECT      H40    1 C8
CONECT      H41    1 C9
CONECT      H45    1 C15
CONECT      H44    1 C14
CONECT      H48    1 C21
CONECT      H49    1 C22
CONECT      H46    1 C19
CONECT      H47    1 C20
CONECT      H24    1 C24
CONECT      H50    1 N25
CONECT      H51    1 N25
CONECT      H52    1 N26
CONECT      H53    1 C27
CONECT      H57    1 C29
CONECT      H59    1 C29
CONECT      H58    1 C29
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C28
END   
HET    AF4             61
HETNAM     AF4 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      AF4    C24 H32 N4 O1

RESIDUE   AF8     70
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    AF8             70
HETNAM     AF8 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(
HETNAM   2 AF8 1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylb
HETNAM   3 AF8 utan-2-yl}benzamide
FORMUL      AF8    C28 H31 N3 O6 S2

RESIDUE   AFA     39
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AFA             39
HETNAM     AFA N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGINE
FORMUL      AFA    C13 H20 N2 O4

RESIDUE   AFB     44
CONECT      OC7    2 C7   HO7
CONECT      C7     4 OC7  C8   C6   HC7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C9   C4   H5
CONECT      C9     4 C8   C5   C10  H9
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      O16    2 C15  C1
CONECT      C1     3 O16  OC1  C2
CONECT      OC1    1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     4 C5   C3   OC4  HC4
CONECT      OC4    2 C4   HO4
CONECT      HO7    1 OC7
CONECT      HC7    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HC4    1 C4
CONECT      HO4    1 OC4
END   
HET    AFB             44
HETSYN     AFB BREFELDIN A
HETNAM     AFB 1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-M
HETNAM   2 AFB ETHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE
FORMUL      AFB    C16 H24 O4

RESIDUE   AFC     49
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CG   HA
CONECT      CB     4 CA   CD   HB2  HB3
CONECT      C      3 O    CG   OXT
CONECT      O      1 C
CONECT      CD     4 CB   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CI   HF1  HF2
CONECT      CI     4 CF   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   CN2  CN1  HM
CONECT      CN2    4 CM  HN21 HN22 HN23
CONECT      CN1    4 CM   CO1 HN11 HN12
CONECT      CO1    4 CN1 HO11 HO12 HO13
CONECT      CG     4 CA   C    HG1  HG2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM     1 CM
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HO11    1 CO1
CONECT     HO12    1 CO1
CONECT     HO13    1 CO1
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    AFC             49
HETNAM     AFC (3R,12R)-3-amino-12-methyltetradecanoic acid
FORMUL      AFC    C15 H31 N1 O2

RESIDUE   AFD     24
CONECT      C1     4 C2   O4   O6   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   O3   H4
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   O5   H6   H7
CONECT      O1     2 C2   H8
CONECT      O2     2 C3   H9
CONECT      O3     2 C4   H10
CONECT      O4     2 C1   C5
CONECT      O5     2 C6   H11
CONECT      O6     2 C1   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O1
CONECT      H9     1 O2
CONECT      H10    1 O3
CONECT      H11    1 O5
CONECT      H12    1 O6
END   
HET    AFD             24
HETNAM     AFD alpha-D-allopyranose
FORMUL      AFD    C6 H12 O6

RESIDUE   AFE     51
CONECT      O9     2 C23  HO9
CONECT      C23    4 O9   C22  C24  H23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      C24    4 C23  O61  C25  H24
CONECT      O61    2 C24 HO61
CONECT      C25    4 C24  C51  O7   H25
CONECT      C51    4 C25 H512 H513 H511
CONECT      O7     2 C25  C21
CONECT      C21    4 C22  O7   O8   H21
CONECT      O8     2 C21  C3
CONECT      C3     3 O8   C4   C2
CONECT      C4     3 C3   O2   C10
CONECT      O2     1 C4
CONECT      C2     3 C3   C11  O1
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O5   C15
CONECT      O5     2 C14  HO5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   O4   C6
CONECT      O4     2 C7   HO4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  O3
CONECT      C10    3 C4   C9   C5
CONECT      O3     2 C5   HO3
CONECT      HO9    1 O9
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     HO61    1 O61
CONECT      H25    1 C25
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H511    1 C51
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    AFE             51
HETSYN     AFE afzelin, kaempherol 3-O-alpha-rhamnoside
HETNAM     AFE 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl
HETNAM   2 AFE  6-deoxy-alpha-L-mannopyranoside
FORMUL      AFE    C21 H20 O10

RESIDUE   AFF     30
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C40  HN2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     4 C10  C13  HD   HU
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C4   C10  C12
CONECT      C12    3 C5   C11  C13
CONECT      C13    3 C8   C9   C12
CONECT      C40    3 N2   O40  C31
CONECT      O40    1 C40
CONECT      C31    4 C40  H33  H31  H32
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HD     1 C9
CONECT      HU     1 C9
CONECT      H33    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C31
END   
HET    AFF             30
HETNAM     AFF 2-ACETYLAMINOFLUORENE-3-YL
FORMUL      AFF    C15 H13 N1 O1

RESIDUE   AFG     60
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  N29
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C37
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    3 C37  C39  C40
CONECT      C39    3 C35  C38  C43
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C39  C42  H43
CONECT      N29    3 C8   C32  H29
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H29    1 N29
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    AFG             60
HETNAM     AFG N-(5'-PHOSPHO-2'-DEOXYGUANOSIN-8-YL)-2-AMINOFLUORENE
FORMUL      AFG    C23 H23 N6 O7 P1

RESIDUE   AFH     66
CONECT      N9     3 C8   C4   C1D
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1D    4 N9   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3A
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  F    H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  C7'  O6'  H6'
CONECT      C7'    4 C6'  O7' H7'1 H7'2
CONECT      F      1 C2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    2 C7' HO7'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3A    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HO7'    1 O7'
END   
HET    AFH             66
HETSYN     AFH [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETSYN   2 AFH ETRAHYDROFURAN-2-YL]METHYL (2S,3R,4S,5S,6R)-6-[(1S)-1,2
HETSYN   3 AFH -DIHYDROXYETHYL]-3-FLUORO-4,5-DIHYDROXYTETRAHYDRO-2H-PY
HETSYN   4 AFH RAN-2-YL DIHYDROGEN DIPHOSPHATE
HETNAM     AFH ADENOSINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO HEPTOSE
FORMUL      AFH    C17 H26 F1 N5 O15 P2

RESIDUE   AFI     45
CONECT      O1     1 C1
CONECT      O2     2 C4   H2
CONECT      C1     3 O1   C2   C9
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O6
CONECT      C4     3 O2   C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   HA
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O6     2 C3   H6
CONECT      C11    4 C12  C16 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C2   C11  C15
CONECT      CL     1 C20
CONECT      C17    3 C13  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H2     1 O2
CONECT      H5     1 C5
CONECT      HA     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    AFI             45
HETNAM     AFI 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2
HETNAM   2 AFI H)-NAPHTHALENONE
FORMUL      AFI    C22 H19 Cl1 O3

RESIDUE   AFJ     82
CONECT      S1     2 C2   C79
CONECT      C2     4 S1   C5   H2   H2A
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C8     4 C5   N10  C30  H8
CONECT      N10    3 C8   C12 HN10
CONECT      C12    3 N10  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C17  C22  C26  H20
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C26    4 C20  H26 H26A H26B
CONECT      C30    3 C8   O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C34 HN32
CONECT      C34    4 N32  C36  C66  H34
CONECT      C36    4 C34  O38  C40  H36
CONECT      O38    2 C36 HO38
CONECT      C40    4 C36  C43  H40 H40A
CONECT      C43    4 C40  C45  C49  H43
CONECT      C45    4 C43  H45 H45A H45B
CONECT      C49    3 C43  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C53 HN51
CONECT      C53    4 N51  C56  H53 H53A
CONECT      C56    4 C53  C59  H56 H56A
CONECT      C59    4 C56  C62  H59 H59A
CONECT      C62    4 C59  H62 H62A H62B
CONECT      C66    4 C34  C69  H66 H66A
CONECT      C69    4 C66  C71  C75  H69
CONECT      C71    4 C69  H71 H71A H71B
CONECT      C75    4 C69  H75 H75A H75B
CONECT      C79    4 S1   H79 H79A H79B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     HO38    1 O38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT     HN51    1 N51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     H71B    1 C71
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT     H75B    1 C75
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT     H79B    1 C79
END   
HET    AFJ             82
HETSYN     AFJ (2R,4S,5S)-4-Hydroxy-2,7-dimethyl-5-[(S)-2-(4-methyl-pe
HETSYN   2 AFJ ntanoylamino)-4-methylsulfanyl-butyrylamino]-octanoic a
HETSYN   3 AFJ cid butylamide
HETNAM     AFJ (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-meth
HETNAM   2 AFJ ylpentanoyl)-L-methionyl]amino}octanamide
FORMUL      AFJ    C25 H49 N3 O4 S1

RESIDUE   AFL     23
CONECT      C1     4 C2   O1L  O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   HB
CONECT      C4     4 C3   C5   O4   HC
CONECT      C5     4 C4   C6   O5   HD
CONECT      C6     4 C5   HA1  HB2  HC3
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      O4     2 C4   H4
CONECT      O1L    2 C1   HE
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C5
CONECT      HA1    1 C6
CONECT      HB2    1 C6
CONECT      HC3    1 C6
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      HE     1 O1L
END   
HET    AFL             23
HETNAM     AFL ALPHA-L-FUCOSE
FORMUL      AFL    C6 H12 O5

RESIDUE   AFN     38
CONECT      C8A    4 C9   O7  H8A2  H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5A  C10
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5A
CONECT      C5A    3 C9B  O6A  C5B
CONECT      C5B    3 C5A  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C4B  C10  C3A
CONECT      C10    3 C9B  C4A  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C3A  C1
CONECT      C3A    3 C4A  C12  C3
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C12  C2A  O1
CONECT      O1     1 C1
CONECT     H8A2    1 C8A
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
END   
HET    AFN             38
HETNAM     AFN 8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
FORMUL      AFN    C17 H14 O7

RESIDUE   AFO     44
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      C1'    4 O1   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  C7'  H6' H6'A
CONECT      C7'    4 C6'  C8'  H7' H7'A
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
END   
HET    AFO             44
HETNAM     AFO octyl alpha-D-arabinofuranoside
FORMUL      AFO    C13 H26 O5

RESIDUE   AFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P6
CONECT      O5P    2 P6  HOP5
CONECT      O6P    2 P6  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AFP             34
HETNAM     AFP ALPHA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      AFP    C6 H14 O12 P2

RESIDUE   AFQ     51
CONECT      C2     3 O16  N3   C1
CONECT      O16    1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N17  N5
CONECT      N17    3 C4  HN17 HN1A
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C18  C9
CONECT      C18    4 C10  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C26  C23  H22
CONECT      C26    4 C22  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C9     3 C10  N11  C8
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  N14  N13
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      N13    3 C12  C8  HN13
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      HN3    1 N3
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN13    1 N13
CONECT      H7     1 C7
END   
HET    AFQ             51
HETNAM     AFQ 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methyl
HETNAM   2 AFQ amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      AFQ    C18 H25 N7 O1

RESIDUE   AFR     21
CONECT      F1     1 C5
CONECT      C5     4 F1   C4   C6   O5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H6     1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO3    1 O3
END   
HET    AFR             21
HETNAM     AFR 2-OXO-1,2,DIDEOXY-5F-D-GLUCOPYRANOSE
FORMUL      AFR    C6 H9 F1 O5

RESIDUE   AFS     25
CONECT      O1     1 C1
CONECT      N1     3 CA1  H1   H2
CONECT      CA1    4 N1   C1   CB1  H4
CONECT      C1     3 O1   CA1  N2
CONECT      CB1    4 CA1  H5   H6   H7
CONECT      N2     3 C1   CA2  H8
CONECT      CA2    4 N2   CB2  P    H9
CONECT      CB2    4 CA2  H10  H11  H12
CONECT      P      4 CA2  O21  O22  O23
CONECT      O21    2 P    H13
CONECT      O22    2 P    H14
CONECT      O23    1 P
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H4     1 CA1
CONECT      H5     1 CB1
CONECT      H6     1 CB1
CONECT      H7     1 CB1
CONECT      H8     1 N2
CONECT      H9     1 CA2
CONECT      H10    1 CB2
CONECT      H11    1 CB2
CONECT      H12    1 CB2
xxCONECT      H13    1 O21
xxCONECT      H14    1 O22
END   
HET    AFS             25
HETSYN     AFS Alafosfalin
HETNAM     AFS N-[(1R)-1-phosphonoethyl]-L-alaninamide
FORMUL      AFS    C5 H13 N2 O4 P1

RESIDUE   AFT     35
CONECT      C8A    3 O7   C9  H8A1
CONECT      C9B    3 C5A  C10  C9A
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 O7   O6A  C9A  H6A
CONECT      O6A    2 C6A  C5A
CONECT      C5A    3 C9B  O6A  C5B
CONECT      C5B    3 C5A  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4  HM1C HM2C HM3C
CONECT      C4A    3 C4B  C10  C3A
CONECT      C10    3 C9B  C4A  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C3A  C1
CONECT      C3A    3 C4A  C12  C3
CONECT      C3     4 C3A  C2A H31C H32C
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C9A    4 C9B  C6A  C9   H9A
CONECT      C1     3 C12  C2A  O1
CONECT      C9     3 C8A  C9A H91C
CONECT      O1     1 C1
CONECT     H8A1    1 C8A
CONECT     H91C    1 C9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
END   
HET    AFT             35
HETNAM     AFT AFLATOXIN B1
FORMUL      AFT    C17 H12 O6

RESIDUE   AFX     30
CONECT      C1     4 O1   C4'  H1   H1A
CONECT      F1     1 C5'
CONECT      N1     2 C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    1 C3'
CONECT      C4'    3 C1   C3'  C5'
CONECT      C5'    3 F1   C1'  C4'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    AFX             30
HETNAM     AFX (4S,5S)-4-(6-amino-9H-purin-9-yl)-3-fluoro-5-hydroxy-2-
HETNAM   2 AFX (hydroxymethyl)cyclopent-2-en-1-one
FORMUL      AFX    C11 H10 F1 N5 O3

RESIDUE   AFZ     39
CONECT      N1     3 C2   H24  H25
CONECT      C2     3 N1   N3   C4
CONECT      N3     2 C2   H27
CONECT      C4     3 C2   C7   C5
CONECT      C7     3 C4   C8   H30
CONECT      C8     3 C7   C9   H31
CONECT      C5     3 C4   C6   H28
CONECT      C6     3 C5   C9   H29
CONECT      C9     3 C8   C6   C10
CONECT      C10    3 C9   C13  O11
CONECT      C13    3 C10  C14  H33
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C14  H32
CONECT      C14    3 C13  C12  C15
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H34
CONECT      C17    3 C16  C20  H35
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  N22  N23
CONECT      N22    3 C21  H39  H38
CONECT      N23    2 C21  H41
CONECT      C19    3 C20  C18  H37
CONECT      C18    3 C15  C19  H36
CONECT      H24    1 N1
CONECT      H25    1 N1
CONECT      H27    1 N3
CONECT      H30    1 C7
CONECT      H31    1 C8
CONECT      H28    1 C5
CONECT      H29    1 C6
CONECT      H33    1 C13
CONECT      H32    1 C12
CONECT      H34    1 C16
CONECT      H35    1 C17
CONECT      H39    1 N22
CONECT      H38    1 N22
CONECT      H41    1 N23
CONECT      H37    1 C19
CONECT      H36    1 C18
END   
HET    AFZ             39
HETNAM     AFZ 2,4-BIS(4-AMIDINOPHENYL)FURAN
FORMUL      AFZ    C18 H16 N4 O1

RESIDUE    AG      1
END   
HET    AG               1
HETNAM     AG  SILVER ION
FORMUL      AG     Ag1 1+

RESIDUE   AG0     74
CONECT      O19    1 C17
CONECT      C17    3 O19  C18  O16
CONECT      C18    3 C17  C13  C1
CONECT      C13    3 C18  O20  C14
CONECT      O20    2 C13  H38
CONECT      C1     4 C18  C9   H1   H1A
CONECT      C9     3 C1   N8   N10
CONECT      N8     2 C9   N5
CONECT      N10    2 C9   C4
CONECT      C4     3 N10  N5   N3
CONECT      N5     3 N8   C4   C6
CONECT      C6     3 N5   C7   C12
CONECT      C7     3 C6   C2   H7
CONECT      C12    4 C6   H12 H12A H12B
CONECT      N3     2 C4   C2
CONECT      C2     3 C7   N3   C11
CONECT      C11    4 C2   H11 H11A H11B
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14  C27  C21
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C27    4 C15  C23  C26  H27
CONECT      C23    4 C27  C24  H23 H23A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C21    4 C15  C22  H21 H21A
CONECT      C22    4 C21  C29  H22 H22A
CONECT      C29    3 C22  C30  C28
CONECT      C30    3 C29  C31  H30
CONECT      C28    3 C29  C33  H28
CONECT      C33    3 C28  C34  N32
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      N32    2 C33  C31
CONECT      C31    3 C30  N32  C36
CONECT      C36    4 C31  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 O20
END   
HET    AG0             74
HETNAM     AG0 (6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]
HETNAM   2 AG0 -3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)m
HETNAM   3 AG0 ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
FORMUL      AG0    C29 H37 N5 O3

RESIDUE   AG1     57
CONECT      C26    3 C25  C27  O2
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  N19
CONECT      C28    3 C23  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C22    3 C29  C40  N19
CONECT      C29    3 C28  C22  C30
CONECT      C40    3 C22  C34  N21
CONECT      C34    3 C40  C33  C36
CONECT      C33    3 C34  C30  C32
CONECT      C30    3 C29  C33  C31
CONECT      C31    3 C30  N20  O41
CONECT      C38    3 C37  N21  H38
CONECT      C37    3 C38  C36  F5
CONECT      C36    3 C34  C37  H36
CONECT      C32    3 C33  N20  O1
CONECT      F5     1 C37
CONECT      N21    3 C40  C38  RU
CONECT      N19    3 C23  C22  RU
CONECT      N20    3 C31  C32  H20
CONECT      O2     2 C26  H2
CONECT      O1     1 C32
CONECT      O41    1 C31
CONECT      RU     4 N21  N19  C12  C14
CONECT      C12    2 RU   O13
CONECT      O13    1 C12
CONECT      C18    3 C14  C17  H18
CONECT      C14    4 RU   C18  C15  C3
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16 H171
CONECT      C3     3 C14  N4   O9
CONECT      C10    4 C6  H101 H102 H103
CONECT      C6     4 C10  C7   N4   H6
CONECT      C7     3 C6   O8   O11
CONECT      N4     3 C3   C6   H4
CONECT      O9     1 C3
CONECT      O8     2 C7   H8
CONECT      O11    1 C7
CONECT      H20    1 N20
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H2     1 O2
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H151    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 O8
END   
HET    AG1             57
HETNAM     AG1 RUTHENIUM PYRIDOCARBAZOLE
FORMUL      AG1    C27 H17 F1 N4 O7 Ru1 2+

RESIDUE   AG2     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    AG2             23
HETSYN     AG2 (4-AMINOBUTYL)GUANIDINE
HETNAM     AG2 AGMATINE
FORMUL      AG2    C5 H14 N4

RESIDUE   AG3     34
CONECT      N      3 CA   C7   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    AG3             34
HETSYN     AG3 N1-aminopropylagmatine
HETNAM     AG3 1-{4-[(3-aminopropyl)amino]butyl}guanidine
FORMUL      AG3    C8 H21 N5

RESIDUE   AG4     44
CONECT      O14    1 C1
CONECT      C1     3 O14  N15  C6
CONECT      N15    3 C1   C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C19  H17 H17A
CONECT      C19    4 C17  O18  H19 H19A
CONECT      O18    2 C19  C20
CONECT      C20    4 O18  H20 H20A H20B
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C5     3 C6   N4   S10
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C7   C3   S8
CONECT      S8     4 C2   O12  O11  N9
CONECT      O12    1 S8
CONECT      O11    1 S8
CONECT      N9     3 S8   HN9 HN9A
CONECT      S10    2 C5   C13
CONECT      C13    3 S10  C21  C25
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C13  C24  H25
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    AG4             44
HETNAM     AG4 N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyrid
HETNAM   2 AG4 ine-3-carboxamide
FORMUL      AG4    C16 H19 N3 O4 S2

RESIDUE   AG5     47
CONECT      O14    1 C1
CONECT      C1     3 O14  N15  C6
CONECT      N15    3 C1   C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  C24  C28
CONECT      C24    3 C18  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C18  C27  H28
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C5     3 C6   N4   S10
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   C2   H3
CONECT      C2     3 C7   C3   S8
CONECT      S8     4 C2   O11  O12  N9
CONECT      O11    1 S8
CONECT      O12    1 S8
CONECT      N9     3 S8   HN9 HN9A
CONECT      S10    2 C5   C13
CONECT      C13    3 S10  C19  C23
CONECT      C19    3 C13  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C13  C22  H23
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    AG5             47
HETNAM     AG5 N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridin
HETNAM   2 AG5 e-3-carboxamide
FORMUL      AG5    C20 H19 N3 O3 S2

RESIDUE   AG6     84
CONECT      N2     3 C7   C8   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O5     1 C7
CONECT      O6     1 C10
CONECT      C7     3 N2   O5  C241
CONECT      O7     1 C23
CONECT      C8     4 N2   C9   C10  H8
CONECT      C9     4 C8   C26  H19  H29
CONECT      C10    3 N3   O6   C8
CONECT      C11    4 N3   C12  C15  H11
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14 H113 H213
CONECT      C14    4 C13 H114 H214 H314
CONECT      C15    3 C11  C22 H115
CONECT      C22    3 C15  C23 H122
CONECT      C23    3 O7   C22  C30
CONECT      C24    3 C25  C26  H24
CONECT      C25    3 C24  C27  H25
CONECT      C26    3 C9   C24  C28
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C27  C28 H29A
CONECT      C30    3 C23  C31  C32
CONECT      C31    3 C30  C33  H31
CONECT      C32    3 C30  C34  H32
CONECT      C33    3 C31  C35  H33
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     C241    4 C7   N31 C251 H241
CONECT      H8     1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H314    1 C14
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      N31    3C241 H291 C281
CONECT     C251    4C241 C261 H251  H26
CONECT     H241    1C241
CONECT     C261    4C251 H271 C271 H281
CONECT     H251    1C251
CONECT      H26    1C251
CONECT     H271    1C261
CONECT     C271    3C261  O4   O51
CONECT     H281    1C261
CONECT      O4     2C271  H30
CONECT      O51    1C271
CONECT     H291    1 N31
CONECT     C281    3 N31  O61  O71
CONECT      H30    1 O4
CONECT      O61    2C281 C291
CONECT      O71    1C281
CONECT     C291    4 O61 H311 H321 C301
CONECT     H311    1C291
CONECT     H321    1C291
CONECT     C301    3C291 C311 C351
CONECT     C311    3C301 C321 H351
CONECT     C321    3C311 C331  H36
CONECT     C331    3C321 C341  H37
CONECT     C341    3C331 C351  H38
CONECT     C351    3C301 C341  H39
CONECT     H115    1 C15
CONECT     H122    1 C22
CONECT     H351    1C311
CONECT      H36    1C321
CONECT      H37    1C331
CONECT      H38    1C341
CONECT      H39    1C351
END   
HET    AG6             84
HETNAM     AG6 N-[(benzyloxy)carbonyl]-L-alpha-glutamyl-N-[(1S)-4-oxo-
HETNAM   2 AG6 4-phenyl-1-propylbut-2-en-1-yl]-L-phenylalaninamide
FORMUL      AG6    C35 H39 N3 O7

RESIDUE   AG7     84
CONECT      C01    3 C02  O03  C57
CONECT      C02    4 C01  C04  H2   H3
CONECT      O03    1 C01
CONECT      C04    4 C02  C05  C47  H27
CONECT      C05    4 C04  C06  H28  H29
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H30
CONECT      C08    3 C07  C09  H31
CONECT      C09    3 C08  C10  F1
CONECT      C10    3 C09  C11  H33
CONECT      C11    3 C06  C10  H34
CONECT      N12    3 C13  C47  H49
CONECT      C13    4 N12  C14  C19  H91
CONECT      C14    4 C13  C15  H35  H36
CONECT      C15    4 C14  C16  C84  H94
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C83  H39
CONECT      O18    1 C16
CONECT      C19    4 C13  C20 H191 H192
CONECT      C20    4 C19  C21  H41  H42
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  C50
CONECT      O23    1 C21
CONECT      C47    3 C04  N12  O48
CONECT      O48    1 C47
CONECT      C50    4 O22  C53  H51  H52
CONECT      C53    4 C50  H53  H54  H56
CONECT      C57    4 C01  N58  C78  H77
CONECT      N58    3 C57  C59  H61
CONECT      C59    3 N58  O60  C1
CONECT      O60    1 C59
CONECT      C78    4 C57  C81  C82  H79
CONECT      C81    4 C78  H82  H84  H85
CONECT      F1     1 C09
CONECT      C82    4 C78  H86  H87  H88
CONECT      C83    4 N17  C84  H89  H90
CONECT      C84    4 C15  C83  H92  H93
CONECT      C1     3 C59  C2   N5
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   O4   C4
CONECT      O4     2 C3   N5
CONECT      N5     2 C1   O4
CONECT      C4     4 C3   H5   H6   H7
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H27    1 C04
CONECT      H28    1 C05
CONECT      H29    1 C05
CONECT      H30    1 C07
CONECT      H31    1 C08
CONECT      H33    1 C10
CONECT      H34    1 C11
CONECT      H49    1 N12
CONECT      H91    1 C13
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H94    1 C15
CONECT      H39    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H41    1 C20
CONECT      H42    1 C20
CONECT      H51    1 C50
CONECT      H52    1 C50
CONECT      H53    1 C53
CONECT      H54    1 C53
CONECT      H56    1 C53
CONECT      H77    1 C57
CONECT      H61    1 N58
CONECT      H79    1 C78
CONECT      H82    1 C81
CONECT      H84    1 C81
CONECT      H85    1 C81
CONECT      H86    1 C82
CONECT      H87    1 C82
CONECT      H88    1 C82
CONECT      H89    1 C83
CONECT      H90    1 C83
CONECT      H92    1 C84
CONECT      H93    1 C84
CONECT      H8     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
END   
HET    AG7             84
HETSYN     AG7 RUPINTRIVIR, bound form
HETNAM     AG7 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-
HETNAM   2 AG7 3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRRO
HETNAM   3 AG7 LIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER
FORMUL      AG7    C31 H41 F1 N4 O7

RESIDUE   AG8     66
CONECT      C01    4 C02  S21  H01 H01A
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C16
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C17
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C19  C20
CONECT      C16    4 C03  H16 H16A H16B
CONECT      C17    4 C07  H17 H17A H17B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    4 N15  H19 H19A H19B
CONECT      C20    4 N15  H20 H20A H20B
CONECT      S21    2 C01  P22
CONECT      P22    4 S21  O23  O26  O27
CONECT      O23    2 P22  P24
CONECT      P24    4 O23  O25  O28  O29
CONECT      O25    2 P24  H35
CONECT      O26    2 P22  H36
CONECT      O27    1 P22
CONECT      O28    2 P24  H37
CONECT      O29    1 P24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
xxCONECT      H35    1 O25
xxCONECT      H36    1 O26
xxCONECT      H37    1 O28
END   
HET    AG8             66
HETNAM     AG8 S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetra
HETNAM   2 AG8 deca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
FORMUL      AG8    C19 H37 N1 O6 P2 S1

RESIDUE   AG9     59
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   HN2
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   N4   C5   H4
CONECT      N4     3 C4  H1N4 H2N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N2   CB   H1A  H2A
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CD     4 NE   CG   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CZ     4 NE   NH1  NH2  HZ
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP1    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      NH1    3 CZ  H1H1 H2H1
CONECT      NH2    3 CZ  H1H2 H2H2
CONECT      HN2    1 N2
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1A    1 CA
CONECT      H2A    1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     H1H1    1 NH1
CONECT     H2H1    1 NH1
CONECT     H1H2    1 NH2
CONECT     H2H2    1 NH2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HZ     1 CZ
CONECT      H4     1 C4
END   
HET    AG9             59
HETNAM     AG9 AGMATIDINE
FORMUL      AG9    C14 H30 N7 O7 P1

RESIDUE   AGA     66
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O5   H31  H32
CONECT      P1     4 O3   O4   O5   O6
CONECT      O3     1 P1
CONECT      O4     1 P1
CONECT      O5     2 C3   P1
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H41  H42
CONECT      C5     4 C4   C6   O9   H5
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O9     2 C5   C12
CONECT      C12    3 O9   O10  C13
CONECT      O10    1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AGA             66
HETSYN     AGA PHOSPHATIDYL GLYCEROL
HETNAM     AGA (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 AGA ORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE
FORMUL      AGA    C19 H36 O10 P1 1-

RESIDUE   AGB     52
CONECT      C1     4 C2   C3   C4   H1
CONECT      C2     4 C1   C6   H21  H22
CONECT      C3     4 C1   C10  H31  H32
CONECT      C4     4 C1   C7   H41  H42
CONECT      C5     4 C6   C7   H51  H52
CONECT      C6     4 C2   C5   C8   H6
CONECT      C7     4 C4   C5   C9   H7
CONECT      C8     4 C6   C10  H81  H82
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C3   C8   C9   N2
CONECT      N1     3 C12  C11  HN1
CONECT      C12    3 N1   N2   O1
CONECT      N2     3 C10  C12  HN2
CONECT      O1     1 C12
CONECT      C11    4 N1   C14 H111 H112
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C13  C17  H18
CONECT      N3     3 C17  C19  HN3
CONECT      N4     2 C19  HN4
CONECT      C19    3 N3   N4   N5
CONECT      N5     3 C19 HN51 HN52
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AGB             52
HETNAM     AGB N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA
FORMUL      AGB    C19 H27 N5 O1

RESIDUE   AGC     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AGC             24
HETNAM     AGC ALPHA-D-GLUCOSE
FORMUL      AGC    C6 H12 O6

RESIDUE   AGD     27
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   N9   HB   HBA
CONECT      N9     3 C4   CB   C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    AGD             27
HETNAM     AGD 3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-D-alanine
FORMUL      AGD    C8 H10 N6 O3

RESIDUE   AGE     37
CONECT      N1     3 C10  C11  C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 O1   C16 H151
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 N2   H16
CONECT      O2     1 C16
CONECT      O3     1 C8
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 O3   C7   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 N1   C9   H10
CONECT      C11    4 N1   H11 H11A H11B
CONECT      C12    3 N1   C13  C14
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N2   O2   C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H151    1 N2
CONECT      H16    1 O1
END   
HET    AGE             37
HETSYN     AGE APHA Compound 8; 3-(1-Methyl-4-phenylacetyl-1H-2-pyrrol
HETSYN   2 AGE yl)-N-hydroxypropenamide
HETNAM     AGE (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2
HETNAM   2 AGE -yl]prop-2-enamide
FORMUL      AGE    C16 H16 N2 O3

RESIDUE   AGF     57
CONECT      C1     3 O1   O1A  N2
CONECT      O1     1 C1
CONECT      O1A    2 C1   CB1
CONECT      CB1    4 O1A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CDB  CDL
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDL    3 CG1  CEL HD12
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEL    3 CDL  CZ1 HE12
CONECT      CZ1    3 CEB  CEL  HZ1
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 C1   CA2  HN2
CONECT      CA3    4 N3   P3  HA31 HA32
CONECT      N3     3 C2   CA3  HN3
CONECT      P3     4 CA3  O1P  O2P  O3P
CONECT      O1P    1 P3
CONECT      O2P    2 P3  HOP2
CONECT      O3P    2 P3   CA4
CONECT      CA4    4 O3P  C4   CB4  HA4
CONECT      C4     3 CA4  O41  O42
CONECT      O41    1 C4
CONECT      O42    2 C4   HO4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    3 CB4  CDE  CDO
CONECT      CDE    3 CG4  CEE HD41
CONECT      CDO    3 CG4  CEO HD42
CONECT      CEE    3 CDE  CZ4 HE41
CONECT      CEO    3 CDO  CZ4 HE42
CONECT      CZ4    3 CEE  CEO  HZ4
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HD11    1 CDB
CONECT     HD12    1 CDL
CONECT     HE11    1 CEB
CONECT     HE12    1 CEL
CONECT      HZ1    1 CZ1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN3    1 N3
xxCONECT     HOP2    1 O2P
CONECT      HA4    1 CA4
CONECT      HO4    1 O42
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HD41    1 CDE
CONECT     HD42    1 CDO
CONECT     HE41    1 CEE
CONECT     HE42    1 CEO
CONECT      HZ4    1 CZ4
END   
HET    AGF             57
HETNAM     AGF O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)ME
HETNAM   2 AGF THYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE
FORMUL      AGF    C21 H25 N2 O8 P1

RESIDUE   AGG     66
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     4 C4   O1   O2   N
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N      3 S1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   C11
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C11    4 OH   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C18  H18
CONECT      C18    4 N18  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AGG             66
HETSYN     AGG N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE
HETNAM     AGG TIROFIBAN
FORMUL      AGG    C22 H36 N2 O5 S1

RESIDUE   AGH    159
CONECT      C1     4 C2   O1A  H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   O4   H6
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O3     2 C3   HO3
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C6   C8   H71  H72
CONECT      O4     2 C4   HO4
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A  H1A
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O5A H6A1 H6A2
CONECT      O5A    2 C6A  H5A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A  H1
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  H3
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C2A  H4
CONECT      N2     3 C2   CAA  HN2
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO4    1 O4
CONECT      H1A    1 C1A
CONECT      H5M    1 C5M
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H5A    1 O5A
CONECT      H4A    1 C4A
CONECT      H1     1 O4A
CONECT      H3A    1 C3A
CONECT      H3     1 O3A
CONECT      H2A    1 C2A
CONECT      H4     1 O2A
CONECT      HN2    1 N2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
END   
HET    AGH            159
HETNAM     AGH N-{(1S,2R,3S)-1-[(ALPHA-D-GALACTOPYRANOSYLOXY)METHYL]-2
HETNAM   2 AGH ,3-DIHYDROXYHEPTADECYL}HEXACOSANAMIDE
FORMUL      AGH    C50 H99 N1 O9

RESIDUE   AGI     30
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAE    3 CAG  CAM  HAE
CONECT      CAM    3 CAE  OAB  CAF
CONECT      OAB    2 CAM HOAB
CONECT      CAF    3 CAM  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAG  CAH  CAQ
CONECT      CAQ    3 CAP  OAL  CAJ
CONECT      OAL    2 CAQ  CAS
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAR    3 CAJ  OAA  CAT
CONECT      OAA    1 CAR
CONECT      CAT    3 CAR  CAS  CAO
CONECT      CAS    3 OAL  CAT  CAK
CONECT      CAK    3 CAS  CAN  HAK
CONECT      CAN    3 CAK  OAC  CAI
CONECT      OAC    2 CAN HOAC
CONECT      CAI    3 CAN  CAO  HAI
CONECT      CAO    3 CAT  CAI  OAD
CONECT      OAD    2 CAO HOAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HOAC    1 OAC
CONECT      HAI    1 CAI
CONECT     HOAD    1 OAD
END   
HET    AGI             30
HETSYN     AGI Apigenin
HETNAM     AGI 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
FORMUL      AGI    C15 H10 O5

RESIDUE   AGL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGL             24
HETNAM     AGL 4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE
FORMUL      AGL    C6 H13 N1 O4

RESIDUE   AGM     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE2  NE1  HD
CONECT      CE2    4 CD  HE21 HE22 HE23
CONECT      NE1    3 CD   CZ   HE1
CONECT      CZ     3 NE1  NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 NE1
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    AGM             30
HETNAM     AGM 5-METHYL-ARGININE
FORMUL      AGM    C7 H17 N4 O2 1+

RESIDUE   AGN     65
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'2 H5'1
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      CM'    4 N2' HM'1 HM'2 HM'3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     HNB3    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5B
CONECT     H5'1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AGN             65
HETNAM     AGN PHOSPHOAMINOPHOSPHONIC ACID 3'-O-(N-METHYLANTHRANILOYL-
HETNAM   2 AGN 2'-DEOXYGUANYLATE ESTER
FORMUL      AGN    C18 H24 N7 O13 P3

RESIDUE   AGO     64
CONECT      CM'    4 N2'  HM' HM'A HM'B
CONECT      N2'    3 CM'  C2' HN2'
CONECT      C2'    3 N2'  C3'  C1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2'  C6'  C'
CONECT      C'     3 C1'  O1'  O3'
CONECT      O1'    1 C'
CONECT      O3'    2 C'   C3B
CONECT      C3B    4 O3'  C2B  C4B  H3B
CONECT      C2B    3 C3B  O2'  C1B
CONECT      O2'    1 C2B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      N3B    3 PB   PG  HN3B
CONECT      PG     4 N3B  O2G  O3G  O1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      O1G    1 PG
CONECT      O4'    2 C4B  C1B
CONECT      C1B    4 C2B  O4'  N9   H1B
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
CONECT     HN2'    1 N2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     HN3B    1 N3B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
CONECT      H1B    1 C1B
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN1    1 N1
END   
HET    AGO             64
HETNAM     AGO 2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino
HETNAM   2 AGO )phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl
HETNAM   3 AGO ]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-d
HETNAM   4 AGO ihydro-6H-purin-6-one
FORMUL      AGO    C18 H22 N7 O14 P3

RESIDUE   AGP     32
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    AGP             32
HETNAM     AGP 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE
FORMUL      AGP    C6 H16 N1 O8 P1

RESIDUE   AGQ     32
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      N5     2 N6   CE2
CONECT      N6     3 N5   C7   H6
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C7   H8
CONECT      N9     3 C7   H91  H92
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HH
CONECT      CZ     3 OH   CE1  CE2
CONECT      OZ     1 CD1
CONECT      CD1    3 CG   OZ   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 N5   CZ   CD2
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H6     1 N6
CONECT      H8     1 N8
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HH     1 OH
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    AGQ             32
HETNAM     AGQ 3-[(3E)-3-(carbamimidoylhydrazono)-4-hydroxy-6-oxocyclo
HETNAM   2 AGQ hexa-1,4-dien-1-yl]-L-alanine
FORMUL      AGQ    C10 H13 N5 O4

RESIDUE   AGS     47
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   H21
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT      H21    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AGS             47
HETSYN     AGS ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSI
HETSYN   2 AGS NE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHAT
HETSYN   3 AGS E MONOTHIOPHOSPHATE
HETNAM     AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      AGS    C10 H16 N5 O12 P3 S1

RESIDUE   AGT     35
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB   HB2
CONECT      SG     2 CB   CZ
CONECT      CZ     4 SG   NH2  NE   HZ
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NE     3 CZ   CD   HE
CONECT      CD     4 NE   CG  HDC1 HDC2
CONECT      CG     4 CD   CK  HGC1 HGC2
CONECT      CK     4 CG   CJ  HKC1 HKC2
CONECT      CJ     4 CK   NB  HJC1 HJC2
CONECT      NB     3 CJ  HBN1 HBN2
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HZ     1 CZ
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HE     1 NE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HKC1    1 CK
CONECT     HKC2    1 CK
CONECT     HJC1    1 CJ
CONECT     HJC2    1 CJ
CONECT     HBN1    1 NB
CONECT     HBN2    1 NB
CONECT      HB2    1 CB
END   
HET    AGT             35
HETNAM     AGT S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
FORMUL      AGT    C8 H20 N4 O2 S1

RESIDUE   AGU     11
CONECT      C      3 N1   N2   N3
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      N3     3 C    N4   HN3
CONECT      N4     3 N3  HN41 HN42
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AGU             11
HETNAM     AGU AMINOGUANIDINE
FORMUL      AGU    C1 H6 N4

RESIDUE   AGV     37
CONECT      O5'    2 C5'  H1
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  N4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  H6
CONECT      N4'    3 C4'  C1'  C7
CONECT      C1'    4 N4'  C2'  H8   H9
CONECT      C2'    4 C3'  C1'  O2'  H10
CONECT      O2'    2 C2'  H11
CONECT      C7     4 N4'  C9   H12  H13
CONECT      C9     3 C7   C8   C4
CONECT      C8     3 C9   N7   H14
CONECT      N7     3 C8   C5   H15
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H16  H17
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H18
CONECT      N3     2 C4   C2
CONECT      H1     1 O5'
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H8     1 C1'
CONECT      H9     1 C1'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 N7
CONECT      H16    1 N6
CONECT      H17    1 N6
CONECT      H18    1 C2
END   
HET    AGV             37
HETNAM     AGV (2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)
HETNAM   2 AGV methyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
FORMUL      AGV    C12 H17 N5 O3

RESIDUE   AGX     36
CONECT      C      3 C1   C4   H
CONECT      N      3 C4   C6   HN
CONECT      O      2 C7   C8
CONECT      CL     1 C13
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C5   C6
CONECT      O1     1 C8
CONECT      CL1    1 C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   HN2
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C    N    C5
CONECT      C5     3 N1   C3   C4
CONECT      C6     3 N    N1   C7
CONECT      C7     4 O    C6   C15  H7
CONECT      C8     3 O    O1   N2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 CL   C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C7   H15 H15A H15B
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      HN     1 N
END   
HET    AGX             36
HETNAM     AGX (1S)-1-(1H-benzimidazol-2-yl)ethyl (3,4-dichlorophenyl)
HETNAM   2 AGX carbamate
FORMUL      AGX    C16 H13 Cl2 N3 O2

RESIDUE   AGY     52
CONECT      C1     3 C2   C3   C4
CONECT      N1     3 C2   C10  HN1
CONECT      O1     1 C10
CONECT      C2     3 C1   N1   C5
CONECT      N2     3 N3   C10  HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   C6   C7
CONECT      N3     3 N2   C12  HN3
CONECT      O3     1 N4
CONECT      C4     3 C1   C8   H4
CONECT      N4     3 O3   O4   C16
CONECT      O4     1 N4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C3   C9   H6
CONECT      C7     3 C3   C11  H7
CONECT      C8     3 C4   C11  H8
CONECT      C9     3 C5   C6   H9
CONECT      C10    3 N1   O1   N2
CONECT      C11    3 C7   C8   H11
CONECT      C12    3 O2   N3   C13
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 N4   C14  C18
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  C19
CONECT      C19    4 C18  C20  C21  C22
CONECT      C20    4 C19 H120 H220 H320
CONECT      C21    4 C19 H121 H221 H321
CONECT      C22    4 C19 H122 H222 H322
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H320    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
END   
HET    AGY             52
HETNAM     AGY 2-[(4-tert-butyl-3-nitrophenyl)carbonyl]-N-naphthalen-1
HETNAM   2 AGY -ylhydrazinecarboxamide
FORMUL      AGY    C22 H22 N4 O4

RESIDUE   AH0     36
CONECT      C1     4 C2   O5   O6   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C1   C6
CONECT      CA     4 O3   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AH0             36
HETSYN     AH0 1,6-anhydro-N-acetylmuramic acid
HETNAM     AH0 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-
HETNAM   2 AH0 3-YLOXY)-PROPIONIC ACID
FORMUL      AH0    C11 H17 N1 O7

RESIDUE   AH1     74
CONECT      N01    3 C02  C07  C08
CONECT      C02    3 N01  N03  O15
CONECT      N03    3 C02  C04  C16
CONECT      C04    4 N03  C05  C23  H04
CONECT      C05    4 C04  C06  O31  H05
CONECT      C06    4 C05  C07  O32  H06
CONECT      C07    4 N01  C06  C33  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 C02
CONECT      C16    4 N03  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C04  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C05  HO1
CONECT      O32    2 C06  HO2
CONECT      C33    4 C07  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    3 O34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HO1    1 O31
CONECT      HO2    1 O32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AH1             74
HETSYN     AH1 (4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6
HETSYN   2 AH1 -DIHYDROXY-1,3 DIAZEPAN-2-ONE
HETNAM     AH1 AHA001
FORMUL      AH1    C33 H34 N2 O5

RESIDUE   AH8     21
CONECT      C1     4 N1   C2   O4   H1
CONECT      N1     2 C1   N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 N1   N3
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     1 N2
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
END   
HET    AH8             21
HETNAM     AH8 (2R,3R,4R,5S)-2-azido-5-(hydroxymethyl)tetrahydrofuran-
HETNAM   2 AH8 3,4-diol
FORMUL      AH8    C5 H9 N3 O4

RESIDUE   AHA     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N    H61  H62
CONECT      N      3 C6   HN1  HN2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AHA             22
HETNAM     AHA 6-AMINO HEXANOIC ACID
FORMUL      AHA    C6 H13 N1 O2

RESIDUE   AHB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    AHB             18
HETNAM     AHB BETA-HYDROXYASPARAGINE
FORMUL      AHB    C4 H8 N2 O4

RESIDUE   AHC     23
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  NH
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
END   
HET    AHC             23
HETNAM     AHC 4-AMINOHYDROCINNAMIC ACID
FORMUL      AHC    C9 H11 N1 O2

RESIDUE   AHD     23
CONECT      C2     4 C3   C7   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     4 C7   P9   P14  O13
CONECT      O12    1 P9
CONECT      P9     4 C8   O12  O10  O11
CONECT      O10    1 P9
CONECT      O11    1 P9
CONECT      P14    4 C8   O15  O16  O17
CONECT      O15    1 P14
CONECT      O16    1 P14
CONECT      O17    1 P14
CONECT      O13    2 C8   H13
CONECT      N4     3 C3  HN41 HN42
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 O13
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AHD             23
HETSYN     AHD ALENDRONATE, FOSAMAX (TM)
HETNAM     AHD 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
FORMUL      AHD    C4 H9 N1 O7 P2 4-

RESIDUE   AHE     41
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CD2    4 SG2  OE2 HD21 HD22
CONECT      OE2    2 CD2  HE2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE2    1 OE2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
CONECT      H11    1 O11
END   
HET    AHE             41
HETSYN     AHE S-HYDROXYMETHYL GLUTATHIONE
HETNAM     AHE 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSU
HETNAM   2 AHE LFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      AHE    C11 H19 N3 O7 S1

RESIDUE   AHF     87
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H082 H081
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C46
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      C42    4 C27  O43  O44  H42
CONECT      O43    2 C42  C45
CONECT      O44    2 C42  HO4
CONECT      C45    4 O43 H451 H452 H453
CONECT      C46    4 C12  O47 H461 H462
CONECT      O47    2 C46  HO7
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H082    1 C08
CONECT     H081    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      HO4    1 O44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HO7    1 O47
END   
HET    AHF             87
HETNAM     AHF 2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHY
HETNAM   2 AHF L-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2
HETNAM   3 AHF ,7]THIADIAZEPANE-4,5-DIOL
FORMUL      AHF    C35 H40 N2 O9 S1

RESIDUE   AHG     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHG             33
HETNAM     AHG 2,5-ANHYDROGLUCITOL-1,6-BIPHOSPHATE
FORMUL      AHG    C6 H14 O11 P2

RESIDUE   AHH     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C1  HCA1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      O1     2 C1  HO11
CONECT      O2     1 C2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD  HCE1 HCE2 HCE3
CONECT      C1     4 CA   O1   C2  HC11
CONECT      C2     3 O2   C1   O3
CONECT      O3     2 C2  HO31
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HO11    1 O1
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCE3    1 CE
CONECT     HC11    1 C1
CONECT     HO31    1 O3
END   
HET    AHH             26
HETNAM     AHH AMINO-HYDROXYHEPTANOIC ACID
FORMUL      AHH    C7 H15 N1 O3

RESIDUE   AHI     22
CONECT      N10    3 C09 H101 H102
CONECT      C09    3 N10  NP1  N08
CONECT      NP1    2 C09  O16
CONECT      N08    3 C09  C07  H08
CONECT      C07    4 N08  C06 H071 H072
CONECT      C06    4 C07  C03 H061 H062
CONECT      C03    4 C06  N02 H031 H032
CONECT      N02    4 C03 H021 H022 H023
CONECT      O16    2 NP1  H16
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H08    1 N08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H021    1 N02
CONECT     H022    1 N02
CONECT     H023    1 N02
CONECT      H16    1 O16
END   
HET    AHI             22
HETSYN     AHI DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     AHI 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIU
HETNAM   2 AHI M
FORMUL      AHI    C4 H13 N4 O1 1+

RESIDUE   AHL     28
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      C      3 CA   O1   N2
CONECT      O1     1 C
CONECT      N2     3 C    O2   HN2
CONECT      O2     2 N2   HO2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    AHL             28
HETSYN     AHL L-ARGININE HYDROXAMATE
HETNAM     AHL N-HYDROXY-L-ARGININAMIDE
FORMUL      AHL    C6 H15 N5 O2

RESIDUE   AHM     33
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    AHM             33
HETNAM     AHM 2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE
FORMUL      AHM    C6 H14 O11 P2

RESIDUE   AHN     22
CONECT      C      3 O    CT   N
CONECT      O      1 C
CONECT      CT     4 C    HT1  HT2  HT3
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    AHN             22
HETSYN     AHN N-ACETYLHISTAMINE
HETNAM     AHN N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE
FORMUL      AHN    C7 H11 N3 O1

RESIDUE   AHO     27
CONECT      C1     3 C2   O1   OXT
CONECT      C2     4 C1   C3   N1  HC21
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      C6     3 C7   N2   O3
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 C5   C6   O2
CONECT      O1     1 C1
CONECT      O2     2 N2  HO21
CONECT      O3     1 C6
CONECT      OXT    2 C1   HXT
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HO21    1 O2
CONECT      HXT    1 OXT
END   
HET    AHO             27
HETSYN     AHO 5-(ACETYL-HYDROXY-AMINO)-2-AMINO-PENTANOIC ACID
HETNAM     AHO N-ACETYL-N-HYDROXY-L-ORNITHINE
FORMUL      AHO    C7 H14 N2 O4

RESIDUE   AHP     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   HE2  HE3
CONECT      CZ     4 CE   HZ1  HZ2  HZ3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
END   
HET    AHP             25
HETNAM     AHP 2-AMINO-HEPTANOIC ACID
FORMUL      AHP    C7 H15 N1 O2

RESIDUE   AHQ     38
CONECT      O5     2 C5   HO5
CONECT      C5     3 O5   C4   C6A
CONECT      C4     3 C5   O4   C3A
CONECT      O4     2 C4   HO4
CONECT      C3A    3 C4   C3   C1A
CONECT      C3     4 C3A  C2   H3   H3A
CONECT      C2     4 C3   C2X  N1   H2
CONECT      C2X    3 C2   O2B  O2A
CONECT      O2B    2 C2X  HO2
CONECT      O2A    1 C2X
CONECT      N1     3 C2   C1A  HN1
CONECT      C1A    3 C3A  N1   C9A
CONECT      C9A    3 C1A  C6A  C9
CONECT      C6A    3 C5   C9A  N6
CONECT      N6     3 C6A  C7   HN6
CONECT      C7     4 N6   C7X  C8   H7
CONECT      C7X    3 C7   O7B  O7A
CONECT      O7B    2 C7X  HO7
CONECT      O7A    1 C7X
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C9A  C8   C9X  H9
CONECT      C9X    3 C9   O9B  O9A
CONECT      O9B    1 C9X
CONECT      O9A    2 C9X  HO9
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      HO2    1 O2B
CONECT      HO7    1 O7B
CONECT      HO9    1 O9A
END   
HET    AHQ             38
HETNAM     AHQ (2S,7R,9R)-4,5-dihydroxy-2,3,6,7,8,9-hexahydro-1H-pyrro
HETNAM   2 AHQ lo[2,3-f]quinoline-2,7,9-tricarboxylic acid
FORMUL      AHQ    C14 H14 N2 O8

RESIDUE   AHR     20
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1'  HA
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      HA     1 O1'
END   
HET    AHR             20
HETNAM     AHR ALPHA-L-ARABINOFURANOSE
FORMUL      AHR    C5 H10 O5

RESIDUE   AHS     50
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   CB2  C
CONECT      CB2    4 N1   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 N1   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    AHS             50
HETNAM     AHS (3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMI
HETNAM   2 AHS C ACID
FORMUL      AHS    C15 H30 N2 O3

RESIDUE   AHT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   C1   HC1  HC2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     4 C1   O2   N2  HC22
CONECT      O2     2 C2   HO2
CONECT      N2     3 C2  HN21 HN22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HC22    1 C2
CONECT      HO2    1 O2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AHT             33
HETNAM     AHT 4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
FORMUL      AHT    C11 H18 N2 O2

RESIDUE   AHU     31
CONECT      C4'    4 C7'  O5'  C3'  H4'
CONECT      C7'    4 C4'  O7' H7'1 H7'2
CONECT      O7'    2 C7' HO'7
CONECT      O5'    2 C4'  C6'
CONECT      C6'    4 O5'  C1' H6'1 H6'2
CONECT      C1'    4 C6'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   I
CONECT      I      1 C5
CONECT      H4'    1 C4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HO'7    1 O7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    AHU             31
HETNAM     AHU 1',5'-ANHYDRO-2',3'-DIDEOXY-2'-(5-IODOURACIL-1-YL)-D-AB
HETNAM   2 AHU ABINO-HEXITOL
FORMUL      AHU    C10 H13 I1 N2 O5

RESIDUE   AHX     50
CONECT      N10    3 CA  HN11 HN12
CONECT      CA     4 N10  CB   C9   HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C9     3 CA   O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   O3A  HN8
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 N8   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN11    1 N10
CONECT     HN12    1 N10
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HN8    1 N8
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AHX             50
HETNAM     AHX SERYL-HYDROXAMATE-ADENOSINE MONOPHOSPHATE
FORMUL      AHX    C13 H20 N7 O9 P1

RESIDUE   AHY     35
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 C7   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   N3   C2   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C2     4 C3   OH2  C1   H2
CONECT      OH2    2 C2   H2O
CONECT      C1     3 C2   O    OXT
CONECT      O      1 C1
CONECT      OXT    2 C1   HXT
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HXT    1 OXT
CONECT      H2O    1 OH2
CONECT      H2     1 C2
END   
HET    AHY             35
HETNAM     AHY (2S,3R)-3-AMINO-2-HYDROXYDECANOIC ACID
FORMUL      AHY    C10 H21 N1 O3

RESIDUE   AHZ     57
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C7T
CONECT      C7T    4 O3B  C6T H7T1 H7T2
CONECT      C6T    4 C7T  C5T H6T1 H6T2
CONECT      C5T    3 C6T  S1T  C4T
CONECT      S1T    2 C5T  C2T
CONECT      C2T    3 S1T  C1R  N3T
CONECT      C1R    3 C2T  O1R  O2R
CONECT      O1R    1 C1R
CONECT      O2R    1 C1R
CONECT      N3T    2 C2T  C4T
CONECT      C4T    3 C5T  N3T  C1M
CONECT      C1M    4 C4T H1M1 H1M2 H1M3
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
END   
HET    AHZ             57
HETNAM     AHZ ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-
HETNAM   2 AHZ 2-CARBOXYLIC ACID
FORMUL      AHZ    C17 H19 N6 O12 P2 S1 3-

RESIDUE    AI    122
CONECT      C4     3 C5   N2   H4
CONECT      C14    4 N4   C15  C22  H14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C11    4 C10 H111 H112 H113
CONECT      C7     3 C6   C3   H7
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C10  C13  N3   H9
CONECT      C10    4 C11  C9   C12  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C9   O2   N4
CONECT      N1     3 C8   C1   C2
CONECT      N2     2 C4   C3
CONECT      C3     3 C7   N2   C2
CONECT      N3     3 C9   C1   HN3
CONECT      O1     1 C1
CONECT      C1     3 N1   N3   O1
CONECT      C2     4 N1   C3  H21A H22A
CONECT      O2     1 C13
CONECT      N4     3 C14  C13  HN4
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C14  O3   C23  H22
CONECT      O3     2 C22  HO3
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25  N5   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N5     3 C24  C32  HN5
CONECT      C32    3 N5   O5   C33
CONECT      O5     1 C32
CONECT      C33    4 C32  C34  N6   H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      N6     3 C33  C37  HN6
CONECT      C37    3 N6   O6   N7
CONECT      O6     1 C37
CONECT      N7     3 C37  C38  C39
CONECT      C38    4 N7  H381 H382 H383
CONECT      C39    4 N7   C40 H391 H392
CONECT      C40    3 C39  C41  N8
CONECT      C41    3 C40  C44  H41
CONECT      N8     2 C40  C42
CONECT      C42    3 N8   C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  H44
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN4    1 N4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HO3    1 O3
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN5    1 N5
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN6    1 N6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    AI             122
HETNAM     AI  (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL-3,4-DIHYDROXY
HETNAM   2 AI  -6-PHENYLHEXANE-2,5-DIYL]BIS[3-METHYL-2-({[METHYL(PYRID
HETNAM   3 AI  IN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE]
FORMUL      AI     C44 H64 N8 O6

RESIDUE   AI1     51
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C5'  O1'  N1'
CONECT      O1'    1 C7'
CONECT      N1'    3 C7'  C1B HN'1
CONECT      C1B    4 N1'  C2B H1'1 H1'2
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5'
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     HN'1    1 N1'
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5'    1 C5B
CONECT      H6B    1 C6B
CONECT      H7'    1 C7B
END   
HET    AI1             51
HETSYN     AI1 N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO
HETSYN   2 AI1 -PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBON
HETSYN   3 AI1 YLPHENYL-ALPHA-D-GALACTOSIDE; BAPG
HETNAM     AI1 N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE
FORMUL      AI1    C20 H23 N1 O7

RESIDUE   AI2     23
CONECT      O1     2 B2   C8
CONECT      B2     4 O1   O9   O10  O3
CONECT      O9     2 B2   H9
CONECT      O10    2 B2   H10
CONECT      O3     2 B2   C4
CONECT      C4     4 O3   C11  O5   C8
CONECT      C11    4 C4  H111 H112 H113
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O12  C8   H7
CONECT      O12    2 C7   H12
CONECT      C8     4 O1   C4   C7   O13
CONECT      O13    2 C8   H13
CONECT      H9     1 O9
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    AI2             23
HETSYN     AI2 (2S,3R,4S)-2-METHYL-3,4-DIHYDROXY-OXOLAN-2,3-DIOXY-BORA
HETSYN   2 AI2 TE
HETNAM     AI2 3A-METHYL-5,6-DIHYDRO-FURO[2,3-D][1,3,2]DIOXABOROLE-2,2
HETNAM   2 AI2 ,6,6A-TETRAOL
FORMUL      AI2    C5 H10 B1 O7 1-

RESIDUE   AI3     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O49
CONECT      C6     3 C1   C5   O45
CONECT      C13    3 C3   N14  H13
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C24
CONECT      C16    3 C2   C15  C22
CONECT      C22    4 C16  C23 H221 H222
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C15  C23  C29
CONECT      C29    3 C24  C30  H29
CONECT      C30    3 C29  C31  O40
CONECT      C31    3 C30  C32  O38
CONECT      C32    3 C23  C31  H32
CONECT      O38    2 C31  C39
CONECT      C39    4 O38  O40 H391 H392
CONECT      O40    2 C30  C39
CONECT      O45    2 C6   C47
CONECT      C47    4 O45 H471 H472 H473
CONECT      O49    2 C5   C51
CONECT      C51    4 O49 H511 H512 H513
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    AI3             40
HETSYN     AI3 AI-III-52
HETNAM     AI3 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUIN
HETNAM   2 AI3 OLIN-6-IUM
FORMUL      AI3    C19 H16 N1 O4 1+

RESIDUE   AI7     37
CONECT      C1     3 C11  C14  H1
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C14  H3
CONECT      C4     4 C10  C12  H41  H42
CONECT      C5     3 C14  O15  O17
CONECT      C6     4 C8   C13  H61  H62
CONECT      C7     3 C2   C11  H7
CONECT      C8     4 C6   O16  H81  H82
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    4 C4   C9  H101 H102
CONECT      C11    3 C1   C7   O16
CONECT      C12    4 C4   C13 H121 H122
CONECT      C13    4 C6   C12 H131 H132
CONECT      C14    3 C1   C3   C5
CONECT      O15    1 C5
CONECT      O16    2 C8   C11
CONECT      O17    2 C5  HO17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO17    1 O17
END   
HET    AI7             37
HETSYN     AI7 3-heptyloxybenzoate
HETNAM     AI7 3-(heptyloxy)benzoic acid
FORMUL      AI7    C14 H20 O3

RESIDUE   AI8     62
CONECT      S1     2 C4   C8
CONECT      N2     3 C4   C7   HN2
CONECT      S2     2 C9   C13
CONECT      N3     3 C5   C11  HN3
CONECT      O3     1 C6
CONECT      S3     2 C13  C16
CONECT      C4     4 S1   N2   C5   H4
CONECT      N4     2 O7   C12
CONECT      O4     1 C10
CONECT      S4     2 N7   C18
CONECT      C5     4 N3   C4   C6   H5
CONECT      N5     2 C13  C15
CONECT      O5     2 C10  HO5
CONECT      C6     3 O3   C5   H6
CONECT      N6     2 C14  C18
CONECT      O6     1 C11
CONECT      C7     3 N2   C9   C10
CONECT      N7     2 S4   C14
CONECT      O7     2 N4   C21
CONECT      C8     4 S1   C9   H18  H28
CONECT      N8     3 C18 H1N8 H2N8
CONECT      C9     3 S2   C7   C8
CONECT      N9     3 C22  C23  C25
CONECT      C10    3 O4   O5   C7
CONECT      C11    3 N3   O6   C12
CONECT      C12    3 N4   C11  C14
CONECT      C13    3 S2   S3   N5
CONECT      C14    3 N6   N7   C12
CONECT      C15    3 N5   C16  C17
CONECT      C16    3 S3   C15  H16
CONECT      C17    3 C15  C19  C20
CONECT      C18    3 S4   N6   N8
CONECT      C19    3 C17  C22  H19
CONECT      C20    3 C17  C23  H20
CONECT      C21    4 O7   C24 H121 H221
CONECT      C22    3 N9   C19  H22
CONECT      C23    3 N9   C20  H23
CONECT      C24    4 C21 H124 H224 H324
CONECT      C25    4 N9  H125 H225 H325
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT     H1N8    1 N8
CONECT     H2N8    1 N8
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT     H324    1 C24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT     H325    1 C25
CONECT      HO5    1 O5
END   
HET    AI8             62
HETNAM     AI8 Ceftaroline, bound form
FORMUL      AI8    C22 H23 N8 O5 S4 1+

RESIDUE   AI9     38
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H1
CONECT      N5     3 C5   H2   H3
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   H4
CONECT      C6     3 N1   C5   N1'
CONECT      C5     3 N5   C6   C4
CONECT      C4     3 O4   N3   C5
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H6
CONECT      O3P    2 P    H7
CONECT      C5'    4 O5'  C4'  H8   H9
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  H11
CONECT      C3'    4 C4'  O3'  C2'  H12
CONECT      O3'    2 C3'  H13
CONECT      C2'    4 C3'  O2'  C1'  H14
CONECT      O2'    2 C2'  H15
CONECT      C1'    3 C2'  N1'  H16
CONECT      N1'    2 C6   C1'
CONECT      C2     3 N3   O2   N1
CONECT      H1     1 N3
CONECT      H2     1 N5
CONECT      H3     1 N5
CONECT      H6     1 O2P
CONECT      H7     1 O3P
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 O4'
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C2'
CONECT      H15    1 O2'
CONECT      H16    1 C1'
CONECT      H4     1 N1
END   
HET    AI9             38
HETNAM     AI9 [(2R,3S,4S,5E)-5-[[5-azanyl-2,4-bis(oxidanylidene)-1H-p
HETNAM   2 AI9 yrimidin-6-yl]imino]-2,3,4-tris(oxidanyl)pentyl] dihydr
HETNAM   3 AI9 ogen phosphate
FORMUL      AI9    C9 H15 N4 O9 P1

RESIDUE   AIA     41
CONECT      C2     4 C5   C6   N1   H2
CONECT      C3     4 C7   C8   N1   H3
CONECT      C4     3 C9   N1   O10
CONECT      C5     4 C2   C7   H51  H52
CONECT      C6     2 C2   C11
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     4 C3   N12  H81  H82
CONECT      C9     4 C4   C13  N14  H9
CONECT      N1     3 C2   C3   C4
CONECT      O10    1 C4
CONECT      C11    2 C6   H11
CONECT      N12    3 C8  H121 H122
CONECT      C13    4 C9   C16  C17  H13
CONECT      N14    3 C9  H141 H142
CONECT      C16    4 C13  C18 H161 H162
CONECT      C17    4 C13  C19 H171 H172
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C17  C18 H191 H192
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    AIA             41
HETNAM     AIA (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-Y
HETNAM   2 AIA L]-1-CYCLOPENTYL-2-OXOETHANAMINE
FORMUL      AIA    C14 H23 N3 O1

RESIDUE   AIB     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO2    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    AIB             16
HETNAM     AIB ALPHA-AMINOISOBUTYRIC ACID
FORMUL      AIB    C4 H9 N1 O2

RESIDUE   AIC     43
CONECT      C8     3 C7   C9   HC8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  HN1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  C15
CONECT      C4     4 C5   C3   N2   HC4
CONECT      C1     4 C6   HC1  HC2  HC3
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   HC7
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11 HC01
CONECT      C11    3 C5   C10 HC11
CONECT      C12    4 C6   C2   N3  HC21
CONECT      C13    4 N3   C14  S1  HC31
CONECT      C14    4 N1   C13  C15 HC41
CONECT      C15    3 N3   C14  O4
CONECT      C16    4 C6  H161 H162 H163
CONECT      N2     3 C4  HN21 HN22
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC11    1 C11
CONECT     HC21    1 C12
CONECT     HC31    1 C13
CONECT     HC41    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    AIC             43
HETSYN     AIC AMPICILLIN; D(-)-ALPHA-AMINOBENZYLPENICILLIN; 6-[D(-)-A
HETSYN   2 AIC LPHA-AMINOPHENYLLACETAMIDO]PENICILLANIC ACID
HETNAM     AIC (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3
HETNAM   2 AIC -DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CAR
HETNAM   3 AIC BOXYLIC ACID
FORMUL      AIC    C16 H19 N3 O4 S1

RESIDUE   AIF     38
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 C5   N1   N1'
CONECT      N1     3 C6   C2   HN1
CONECT      N3     3 C4   C2   HN3
CONECT      N5     3 C5   HN5 HN5A
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O1P    2 P   HO1P
CONECT      P      4 O1P  O3P  O2P  O5'
CONECT      O3P    2 P   HO3P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    3 C2'  N1'  H1'
CONECT      N1'    2 C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    AIF             38
HETNAM     AIF [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)
HETNAM   2 AIF imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
FORMUL      AIF    C9 H15 N4 O9 P1

RESIDUE   AIG     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AIG             43
HETNAM     AIG 4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETNAM   2 AIG -DIOL
FORMUL      AIG    C12 H25 N1 O5

RESIDUE   AIH     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIH             65
HETSYN     AIH COMPOUND 15
HETNAM     AIH (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIH HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIH ATHIIN-6-OL
FORMUL      AIH    C28 H31 N1 O4 S1

RESIDUE   AIJ     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIJ             62
HETSYN     AIJ COMPOUND 18
HETNAM     AIJ (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-
HETNAM   2 AIJ YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIJ    C27 H29 N1 O4 S1

RESIDUE   AIK     72
CONECT      C14    3 C10  C13  H14
CONECT      C10    3 C14  N9   C11
CONECT      N9     3 C10  C8   H9
CONECT      C8     3 N9   C6   O8
CONECT      C6     3 C8   C7   N5
CONECT      C7     3 C6   C3   H7
CONECT      C3     3 C7   N2   C4
CONECT      N2     3 C3   C1   H2
CONECT      C1     3 N2   O1   H1
CONECT      O1     1 C1
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C6   C4   C5
CONECT      C5     4 N5   H51  H52  H53
CONECT      O8     1 C8
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C12  C13
CONECT      C12    4 N12 H121 H122 H123
CONECT      C13    3 C14  N12  C15
CONECT      C15    3 C13  O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  N21  S18
CONECT      N21    2 C17  C20
CONECT      C20    3 N21  C25  C19
CONECT      C25    3 C20  O25  N26
CONECT      O25    1 C25
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30 H321 H322 H323
CONECT      C31    4 N30 H311 H312 H313
CONECT      C19    3 C20  C22  S18
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      S18    2 C17  C19
CONECT      H14    1 C14
CONECT      H9     1 N9
CONECT      H7     1 C7
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H16    1 N16
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    AIK             72
HETNAM     AIK N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1
HETNAM   2 AIK -METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRR
HETNAM   3 AIK OL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARB
HETNAM   4 AIK OXAMIDE
FORMUL      AIK    C25 H34 N8 O4 S1

RESIDUE   AIL     39
CONECT      C1     4 N2   C5   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   N14  H61  H62
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C13
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  S12 H111 H112
CONECT      S12    2 C11  C13
CONECT      C13    4 N9   S12 H131 H132
CONECT      N14    3 C6   C15 HN14
CONECT      C15    3 N14  O16  C21
CONECT      O16    1 C15
CONECT      N17    2 C18  C21
CONECT      C18    3 N17  S19  H18
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C15  N17  C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN14    1 N14
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    AIL             39
HETNAM     AIL N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-
HETNAM   2 AIL 3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
FORMUL      AIL    C13 H18 N4 O2 S2

RESIDUE   AIM     27
CONECT      C01    4 C02  C06 HC11 HC12
CONECT      C02    4 C01  C03  N20 HC21
CONECT      C03    4 C02  C04 HC31 HC32
CONECT      C04    4 C03  C05 HC41 HC42
CONECT      C05    3 C04  C06  C22
CONECT      C06    4 C01  C05 HC61 HC62
CONECT      N20    3 C02 HN11 HN12
CONECT      C22    3 C05  N23  C26
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  N27
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25 H261
CONECT      N27    3 C24 HN21 HN22
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT     HC21    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT     HC41    1 C04
CONECT     HC42    1 C04
CONECT     HC61    1 C06
CONECT     HC62    1 C06
CONECT     HN11    1 N20
CONECT     HN12    1 N20
CONECT     H261    1 C26
CONECT     HN21    1 N27
CONECT     HN22    1 N27
END   
HET    AIM             27
HETNAM     AIM 4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE
FORMUL      AIM    C9 H14 N4

RESIDUE   AIN     21
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C3
CONECT      O2     1 C7
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O3
CONECT      O3     2 C2   C8
CONECT      C8     3 O3   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   H91  H92  H93
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AIN             21
HETSYN     AIN ACETYLSALICYLIC ACID, ASPIRIN
HETNAM     AIN 2-(ACETYLOXY)BENZOIC ACID
FORMUL      AIN    C9 H8 O4

RESIDUE   AIO     47
CONECT      O2     1 C9
CONECT      C9     3 O2   C4   N3
CONECT      C4     4 C9   C5   N2   H4
CONECT      C5     4 C4   C7   C6   H5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C5   H61  H62  H63
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   O1   C1
CONECT      O1     1 C3
CONECT      C1     4 C3   C2   N1   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C9   C13  C10
CONECT      C13    4 N3   C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 N3   C11  B    H10
CONECT      B      3 C10  O4   O3
CONECT      O4     2 B    HO4
CONECT      O3     2 B    HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      HO3    1 O3
END   
HET    AIO             47
HETNAM     AIO [(2R)-1-(L-ALANYL-L-ISOLEUCYL)PYRROLIDIN-2-YL]BORONIC A
HETNAM   2 AIO CID
FORMUL      AIO    C13 H26 B1 N3 O4

RESIDUE   AIQ     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   S1   H91  H92
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N4
CONECT      N4     3 C6  HN41 HN42
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   N5   N6
CONECT      N5     2 C10  C11
CONECT      N6     3 C10  C12 HN61
CONECT      C11    3 N5   C12 H111
CONECT      C12    3 N6   C11 H121
CONECT      H11    1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN61    1 N6
CONECT     H111    1 C11
CONECT     H121    1 C12
END   
HET    AIQ             32
HETNAM     AIQ 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINA
HETNAM   2 AIQ ZOLINE-4-ONE
FORMUL      AIQ    C12 H12 N6 O1 S1

RESIDUE   AIR     33
CONECT      N1     3 C2   C5   C1'
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      C1'    4 N1   C2'  O4' HC1'
CONECT      C2'    4 C1'  C3'  O2' HC2'
CONECT      C3'    4 C2'  C4'  O3' HC3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O6   O7   O8
CONECT      O6     2 P    HO6
CONECT      O7     2 P    HO7
CONECT      O8     1 P
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC1'    1 C1'
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    AIR             33
HETNAM     AIR 5-AMINOIMIDAZOLE RIBONUCLEOTIDE
FORMUL      AIR    C8 H14 N3 O7 P1

RESIDUE   AIS     28
CONECT      O2'    2 C2'  H1
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5  HN61 HN62
CONECT      H1     1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    AIS             28
HETNAM     AIS 5-AMINOIMIDAZOLE RIBONUCLEOSIDE
FORMUL      AIS    C8 H13 N3 O4

RESIDUE   AIT     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28  N29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    AIT             62
HETSYN     AIT COMPOUND 19
HETNAM     AIT (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLIDIN-1-
HETNAM   2 AIT YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL
FORMUL      AIT    C27 H29 N1 O4 S1

RESIDUE   AIU     65
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 N28  C32 H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    AIU             65
HETSYN     AIU COMPOUND 16
HETNAM     AIU (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ET
HETNAM   2 AIU HOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOX
HETNAM   3 AIU ATHIIN-6-OL
FORMUL      AIU    C28 H31 N1 O4 S1

RESIDUE   AIX     45
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  HN1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  HN3
CONECT      C4     4 C5   C3   N2   H4
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C6   C2   N3   H12
CONECT      C13    4 N3   C14  S1   H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  O4   H15
CONECT      C16    4 C6   H16 H16A H16B
CONECT      N2     3 C4   HN2 HN2A
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO1    1 O1
END   
HET    AIX             45
HETSYN     AIX AMPICILLIN (open form)
HETNAM     AIX (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-
HETNAM   2 AIX 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 
HETNAM   3 AIX acid
FORMUL      AIX    C16 H21 N3 O4 S1

RESIDUE   AIZ     61
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   C8
CONECT      N4     2 C1   N9
CONECT      C5     3 C2   N9   C10
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C12  H7
CONECT      C8     3 C3   C13  H8
CONECT      N9     3 N4   C5   HN9
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    3 C7   C15  N16
CONECT      C13    3 C8   C15  C17
CONECT      C14    3 C10  C11  N18
CONECT      C15    3 C12  C13  H15
CONECT      N16    3 C12  C19  H16
CONECT      C17    3 C13  O20  O35
CONECT      N18    3 C14  C21  H18
CONECT      C19    3 N16  C22  O23
CONECT      O20    2 C17  H20
CONECT      C21    3 N18  C24  C25
CONECT      C22    4 C19  C26 H221 H222
CONECT      O23    1 C19
CONECT      C24    3 C21  C27 CL28
CONECT      C25    3 C21  C29  H25
CONECT      C26    4 C22  C30 H261 H262
CONECT      C27    3 C24  C31  H27
CONECT     CL28    1 C24
CONECT      C29    3 C25  C31  H29
CONECT      C30    4 C26  N32 H301 H302
CONECT      C31    3 C27  C29  H31
CONECT      N32    3 C30  C33  C34
CONECT      C33    4 N32 H331 H332 H333
CONECT      C34    4 N32 H341 H342 H343
CONECT      O35    1 C17
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AIZ             61
HETNAM     AIZ 3-{6-[(2-CHLOROPHENYL)AMINO]-1H-INDAZOL-3-YL}-5-{[4-(DI
HETNAM   2 AIZ METHYLAMINO)BUTANOYL]AMINO}BENZOIC ACID
FORMUL      AIZ    C26 H26 Cl1 N5 O3

RESIDUE   AJ1     26
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  S11
CONECT      C10    3 C5   C9   H10
CONECT      S11    2 C9   C12
CONECT      C12    3 S11  N13  N14
CONECT      N13    2 C8   C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14 H151 H152 H153
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    AJ1             26
HETNAM     AJ1 N-(2-METHYLAMINO)-1,3-BENZOTHIAZOL-6-YL)ACETAMIDE
FORMUL      AJ1    C10 H11 N3 O1 S1

RESIDUE   AJ2     21
CONECT      O      2 C4   H1
CONECT      C4     3 O    N    C3
CONECT      N      2 C4   C5
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C2   C7
CONECT      C2     3 C6   C1   C3
CONECT      C1     4 C2   H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C5   C9   H9
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H1     1 O
END   
HET    AJ2             21
HETNAM     AJ2 4-methylquinolin-2-ol
FORMUL      AJ2    C10 H9 N1 O1

RESIDUE   AJ3     19
CONECT      S5     2 C6B  HS5
CONECT      C6B    3 S5   C7   H6B
CONECT      C7     3 C6B  C8B  H7
CONECT      C8B    4 C7   S9  H8B1 H8B2
CONECT      S9     3 C8B  C10  O13
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 H121 H122
CONECT      O13    1 S9
CONECT      HS5    1 S5
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    AJ3             19
HETNAM     AJ3 3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
FORMUL      AJ3    C6 H10 O1 S2

RESIDUE   AJ4     31
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    3 CAA  CAJ  CAS
CONECT      CAJ    3 CAM  CAQ  H4
CONECT      CAQ    3 CAJ  OAB  NAL
CONECT      OAB    1 CAQ
CONECT      NAL    3 CAQ  CAR  H5
CONECT      CAR    3 NAL  CAK  CAS
CONECT      CAK    3 CAR  CAO  H6
CONECT      CAS    3 CAM  CAR  CAI
CONECT      CAI    3 CAS  CAH  H7
CONECT      CAH    3 CAI  CAO  H8
CONECT      CAO    3 CAK  CAH  CAP
CONECT      CAP    3 CAO  CAG  CAN
CONECT      CAG    3 CAP  CAE  H9
CONECT      CAE    3 CAG  CAD  H10
CONECT      CAD    3 CAE  CAF  H11
CONECT      CAF    3 CAD  CAN  H12
CONECT      CAN    3 CAP  CAF  FAC
CONECT      FAC    1 CAN
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 NAL
CONECT      H6     1 CAK
CONECT      H7     1 CAI
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAD
CONECT      H12    1 CAF
END   
HET    AJ4             31
HETNAM     AJ4 7-(2-fluorophenyl)-4-methylquinolin-2(1H)-one
FORMUL      AJ4    C16 H12 F1 N1 O1

RESIDUE   AJ5     45
CONECT      C4     4 C3   N5   H1   H2
CONECT      C6     3 C8   N5   O7
CONECT      C8     3 C6   C9   C27
CONECT      C10    3 C9   C11  H3
CONECT      C13    3 C12  C14  H4
CONECT      C15    3 C14  C16  C23
CONECT      C17    4 C16  H5   H6   H7
CONECT      C24    3 C12  C23  H8
CONECT      C1     4 O2   H9   H10  H11
CONECT      O2     2 C1   C3
CONECT      C3     4 C4   O2   H12  H13
CONECT      N5     3 C4   C6   H14
CONECT      O7     1 C6
CONECT      C9     3 C8   C10  H15
CONECT      C11    3 C10  C12  C25
CONECT      C12    3 C13  C24  C11
CONECT      C14    3 C13  C15  H16
CONECT      C16    3 C15  C17  C18
CONECT      C18    3 C16  C19  H17
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C23  H18
CONECT      C23    3 C15  C24  N21
CONECT      C25    3 C11  CL   C27
CONECT      CL     1 C25
CONECT      C27    3 C8   C25  H19
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C13
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 C24
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 N5
CONECT      H15    1 C9
CONECT      H16    1 C14
CONECT      H17    1 C18
CONECT      H18    1 N21
CONECT      H19    1 C27
END   
HET    AJ5             45
HETNAM     AJ5 3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihyd
HETNAM   2 AJ5 roquinolin-7-yl)benzamide
FORMUL      AJ5    C20 H19 Cl1 N2 O3

RESIDUE   AJ6     33
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 C21  N6   C9
CONECT      C10    3 C9   C11  C19
CONECT      C13    3 C12  C14  H1
CONECT      C17    3 C11  C16  CL
CONECT      C20    3 C21  C19  H2
CONECT      C21    3 C8   C20  C2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C2     3 C21  C1   C3
CONECT      C3     3 C4   C2   H6
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H7
CONECT      C9     3 C8   C10  H8
CONECT      C11    3 C10  C17  C12
CONECT      C12    3 C13  C11  H9
CONECT      C14    3 C13  N15  C16
CONECT      N15    3 C14  H10  H11
CONECT      C16    3 C17  C14  H12
CONECT      CL     1 C17
CONECT      C19    3 C10  C20  H13
CONECT      H1     1 C13
CONECT      H2     1 C20
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 N6
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H12    1 C16
CONECT      H13    1 C19
END   
HET    AJ6             33
HETNAM     AJ6 7-(4-amino-2-chlorophenyl)-4-methylquinolin-2(1H)-one
FORMUL      AJ6    C16 H13 Cl1 N2 O1

RESIDUE   AJ7     54
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 N6   C9   C31
CONECT      C10    3 C9   C11  C29
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  O16  N17
CONECT      C21    4 C22  N20  H2   H3
CONECT      C22    4 C21  O23  H4   H5
CONECT      C24    4 O23  C25  H6   H7
CONECT      C26    3 C14  C27  H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C2     3 C1   C3   C31
CONECT      C3     3 C4   C2   H12
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H13
CONECT      C9     3 C8   C10  H14
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C13  C11  H15
CONECT      C14    3 C13  C15  C26
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H16
CONECT      C18    4 N17  C19  H17  H18
CONECT      C19    4 C18  N20  H19  H20
CONECT      N20    3 C21  C19  C25
CONECT      O23    2 C22  C24
CONECT      C25    4 C24  N20  H21  H22
CONECT      C27    3 C26  C11  CL
CONECT      CL     1 C27
CONECT      C29    3 C10  C30  H23
CONECT      C30    3 C29  C31  H24
CONECT      C31    3 C8   C2   C30
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C21
CONECT      H4     1 C22
CONECT      H5     1 C22
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C3
CONECT      H13    1 N6
CONECT      H14    1 C9
CONECT      H15    1 C12
CONECT      H16    1 N17
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C29
CONECT      H24    1 C30
END   
HET    AJ7             54
HETNAM     AJ7 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-
HETNAM   2 AJ7 [2-(morpholin-4-yl)ethyl]benzamide
FORMUL      AJ7    C23 H24 Cl1 N3 O3

RESIDUE   AJ8     34
CONECT      C4     3 C3   O5   N6
CONECT      C8     3 N6   C9   C23
CONECT      C10    3 C21  C9   C11
CONECT      C13    3 C12  C14  H1
CONECT      C15    3 C14  O16  O17
CONECT      C21    3 C10  C22  H2
CONECT      C22    3 C21  C23  H3
CONECT      C1     4 C2   H4   H5   H6
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C4   C2   H7
CONECT      O5     1 C4
CONECT      N6     3 C4   C8   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  C19
CONECT      C12    3 C13  C11  H10
CONECT      C14    3 C13  C15  C18
CONECT      O16    2 C15  H11
CONECT      O17    1 C15
CONECT      C18    3 C14  C19  H12
CONECT      C19    3 C11  C18  CL
CONECT      CL     1 C19
CONECT      C23    3 C8   C22  C2
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C22
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C3
CONECT      H8     1 N6
CONECT      H9     1 C9
CONECT      H10    1 C12
CONECT      H11    1 O16
CONECT      H12    1 C18
END   
HET    AJ8             34
HETNAM     AJ8 3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)ben
HETNAM   2 AJ8 zoic acid
FORMUL      AJ8    C17 H12 Cl1 N1 O3

RESIDUE   AJA     65
CONECT      O27    1 C16
CONECT      C16    3 O27  O26  C10
CONECT      O26    2 C16 HO26
CONECT      C10    3 C16  C9   C11
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   C13  H8
CONECT      C7     3 C8   C6   C2
CONECT      C6     3 C7   O15  C5
CONECT      O15    2 C6  HO15
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C19  C3
CONECT      C19    4 C4   C25  C20  C24
CONECT      C25    4 C19 H251 H252 H253
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C28 H231 H232
CONECT      C28    4 C23  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C24    4 C19 H241 H242 H243
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C14
CONECT      C14    4 O1   C18  C17  C13
CONECT      C18    4 C14 H181 H182 H183
CONECT      C17    4 C14 H171 H172 H173
CONECT      C13    4 C8   C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C10  C12  H11
CONECT     HO26    1 O26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H5     1 C5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
END   
HET    AJA             65
HETSYN     AJA AJULEMIC ACID; CT-3; IP-751; 1',1'-DIMETHYLHEPTYL-DELTA
HETSYN   2 AJA 8-TETRAHYDROCANNABINOL-11-OIC ACID
HETNAM     AJA (6AR,10AR)-3-(1,1-DIMETHYLHEPTYL)-1-HYDROXY-6,6-DIMETHY
HETNAM   2 AJA L-6A,7,10,10A-TETRAHYDRO-6H-BENZO[C]CHROMENE-9-CARBOXYL
HETNAM   3 AJA IC ACID
FORMUL      AJA    C25 H36 O4

RESIDUE   AJB     37
CONECT      C4     3 C10  C3   H4
CONECT      C5     3 C9   C11  H5
CONECT      C6     3 C8   S22  H6
CONECT      C7     3 N16  N20  H7
CONECT      C8     3 C6   C1   N17
CONECT      C10    3 C4   C11  N15
CONECT      C13    3 N18  N20  S23
CONECT      C1     4 C8   H1   H1A  H1B
CONECT      C2     4 N20  H2   H2A  H2B
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C5   C3   S23
CONECT      C11    3 C5   C10  C14
CONECT      C12    3 N17  N19  S22
CONECT      C14    3 C11  N19  O21
CONECT      N15    3 C10 HN15 HN1A
CONECT      N16    2 C7   N18
CONECT      N17    2 C8   C12
CONECT      N18    2 C13  N16
CONECT      N19    3 C12  C14 HN19
CONECT      N20    3 C7   C13  C2
CONECT      O21    1 C14
CONECT      S22    2 C6   C12
CONECT      S23    2 C13  C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN19    1 N19
END   
HET    AJB             37
HETSYN     AJB 2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N
HETSYN   2 AJB -(4-methyl-thiazole-2-yl)benzamide
HETNAM     AJB 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1
HETNAM   2 AJB ,2,4-triazol-3-yl)sulfanyl]benzamide
FORMUL      AJB    C14 H14 N6 O1 S2

RESIDUE   AJD     32
CONECT      OAA    2 CAM  H15
CONECT      OAB    1 CAM
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAE    3 CAD  CAO  HAE
CONECT      CAF    3 CAN  CAP  HAF
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAH    4 CAG  NAK  HAH HAHA
CONECT      CAI    4 CAG  CAQ  HAI HAIA
CONECT      CAJ    4 NAK  CAQ  HAJ HAJA
CONECT      NAK    3 CAH  CAJ HNAK
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3BRAC  CAD  CAF
CONECT      CAO    3 CAE  NAL  CAP
CONECT      CAP    3 CAF  CAM  CAO
CONECT      CAQ    4 CAI  CAJ  NAL  HAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
CONECT      HAQ    1 CAQ
CONECT      H15    1 OAA
END   
HET    AJD             32
HETNAM     AJD 5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
FORMUL      AJD    C12 H15 Br1 N2 O2

RESIDUE   AJH     57
CONECT      CAP    3 CAX  CAB  HAP
CONECT      CAX    3 CAP  CAO  HAX
CONECT      CAO    3 CAX  CAJ  CAY
CONECT      CAJ    3 CAO  OAW  OBD
CONECT      OAW    2 CAJ HOAW
CONECT      OBD    1 CAJ
CONECT      CAY    3 CAO  CAQ  HAY
CONECT      CAQ    3 CAY  CAB  HAQ
CONECT      CAB    3 CAP  CAQ  CAA
CONECT      CAA    3 CAB  OAN  NAD
CONECT      OAN    1 CAA
CONECT      NAD    3 CAA  CAR  CBE
CONECT      CAR    4 NAD  CAS  HAR HARA
CONECT      CAS    4 CAR  NAE  HAS HASA
CONECT      CBE    4 NAD  CBC  HBE HBEA
CONECT      CBC    4 CBE  CBF  HBC HBCA
CONECT      CBF    4 CBC  NAE  HBF HBFA
CONECT      NAE    3 CAS  CBF  CAC
CONECT      CAC    3 NAE  OAU  CAF
CONECT      OAU    1 CAC
CONECT      CAF    4 CAC  CAV  HAF HAFA
CONECT      CAV    4 CAF  NBG  CAT  HAV
CONECT      NBG    3 CAV HNBG HNBA
CONECT      CAT    4 CAV  CAG  HAT HATA
CONECT      CAG    3 CAT  CAM  CAI
CONECT      CAM    3 CAG  CAL  HAM
CONECT      CAL    3 CAM  FBB  CAK
CONECT      FBB    1 CAL
CONECT      CAK    3 CAL  FBA  CAH
CONECT      FBA    1 CAK
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAG  CAH  FAZ
CONECT      FAZ    1 CAI
CONECT      HAP    1 CAP
CONECT      HAX    1 CAX
CONECT     HOAW    1 OAW
CONECT      HAY    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAV    1 CAV
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
END   
HET    AJH             57
HETNAM     AJH 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-
HETNAM   2 AJH 1,4-diazepan-1-yl}carbonyl)benzoic acid
FORMUL      AJH    C23 H24 F3 N3 O4

RESIDUE   AJI     45
CONECT      C1     4 C11  H1   H1A  H1B
CONECT      C2     4 N25  H2   H2A  H2B
CONECT      C3     3 C5   C12  H3
CONECT      C4     3 C6   C12  H4
CONECT      C5     3 C3   C13  H5
CONECT      C6     3 C4   C13  H6
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     3 C11  S28  H9
CONECT      C10    3 N20  N25  H10
CONECT      C11    3 C1   C9   N21
CONECT      C12    3 C3   C4   F27
CONECT      C13    3 C5   C6   S29
CONECT      C14    3 C7   C16  S29
CONECT      C15    3 C8   N22  S30
CONECT      C16    3 C14  C19  N22
CONECT      C17    3 N21  N24  S28
CONECT      C18    3 N23  N25  S30
CONECT      C19    3 C16  N24  O26
CONECT      N20    2 C10  N23
CONECT      N21    2 C11  C17
CONECT      N22    2 C15  C16
CONECT      N23    2 C18  N20
CONECT      N24    3 C17  C19 HN24
CONECT      N25    3 C2   C10  C18
CONECT      O26    1 C19
CONECT      F27    1 C12
CONECT      S28    2 C9   C17
CONECT      S29    2 C13  C14
CONECT      S30    2 C15  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN24    1 N24
END   
HET    AJI             45
HETSYN     AJI 3-[(4-fluorophenyl)thio]-N-(4-methyl-1,3-thiazol-2-yl)-
HETSYN   2 AJI 6-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]pyridine-2-carb
HETSYN   3 AJI oxamide
HETNAM     AJI 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-
HETNAM   2 AJI yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridin
HETNAM   3 AJI e-2-carboxamide
FORMUL      AJI    C19 H15 F1 N6 O1 S3

RESIDUE   AJM     44
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C5   C14  H15
CONECT      C5     4 C15  C4   C6   C1
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C6   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C14    4 C15  C13  C3   H14
CONECT      C13    4 C14  C16  C12  H13
CONECT      C16    4 C13  C17 H161 H162
CONECT      C3     4 C4   C14  N2   H3
CONECT      N2     3 C3   C17  C2
CONECT      C17    4 C16  N2   O2   H17
CONECT      O2     2 C17  HO2
CONECT      C2     4 N2   C12  C1   H2
CONECT      C12    4 C13  C2  H121 H122
CONECT      C1     4 C5   C2   N1   H1
CONECT      N1     3 C11  C1   C18
CONECT      C18    4 N1  H181 H182 H183
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    AJM             44
HETNAM     AJM AJMALINE
FORMUL      AJM    C18 H22 N2 O2

RESIDUE   AJZ     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAQ
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   SAO
CONECT      C6     3 N1   C5   NAV
CONECT      OAA    2 CAP HOAA
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  SAO  HAC
CONECT      CAD    3 CAB  CAP  HAD
CONECT      CAE    3 CAB  CAQ  HAE
CONECT      CAF    3 C4   CAC  HAF
CONECT      CAG    3 CAP  CAQ  HAG
CONECT      CAH    4 CAJ  OAN  HAH HAHA
CONECT      CAI    4 CAK  OAN  HAI HAIA
CONECT      CAJ    4 CAH  NAV  HAJ HAJA
CONECT      CAK    4 CAI  NAV  HAK HAKA
CONECT      OAN    2 CAH  CAI
CONECT      SAO    2 C5   CAC
CONECT      CAP    3 OAA  CAD  CAG
CONECT      CAQ    3 C2   CAE  CAG
CONECT      NAV    3 C6   CAJ  CAK
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    AJZ             37
HETNAM     AJZ 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
FORMUL      AJZ    C16 H15 N3 O2 S1

RESIDUE   AK1     46
CONECT      C31    3 C27  N30  H31
CONECT      C27    3 C31  C12  S28
CONECT      C23    4 F26  F24  F25  C18
CONECT      C17    3 C15  C18  H17
CONECT      C20    3 C19  C21  H20
CONECT      C15    3 C17  C21  N22
CONECT      C12    4 C27  C11  H12 H12A
CONECT      C14    3 N22  N13  O16
CONECT      C11    4 C12  N10  H11 H11A
CONECT      C9     3 C4   N10  N8
CONECT      C7     3 N6   N8   H7
CONECT      C4     3 C9   C3   S5
CONECT      C3     3 C4   C2   N6
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S5   H1
CONECT      F26    1 C23
CONECT      N30    2 C31  C29
CONECT      C29    3 N30  S28  N13
CONECT      S28    2 C27  C29
CONECT      N6     2 C7   C3
CONECT      N10    3 C11  C9  HN10
CONECT      N8     2 C9   C7
CONECT      S5     2 C4   C1
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C18    3 C23  C17  C19
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C15  H21
CONECT      N22    3 C15  C14 HN22
CONECT      N13    3 C14  C29 HN13
CONECT      O16    1 C14
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN10    1 N10
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT     HN13    1 N13
END   
HET    AK1             46
HETNAM     AK1 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-th
HETNAM   2 AK1 iazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK1    C19 H15 F3 N6 O1 S2

RESIDUE   AK2     43
CONECT      C27    3 C26  C22  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23 CL28  C25
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C27  C23  N20
CONECT      C17    3 C13  N16  H17
CONECT      C15    3 N18  N16  S14
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C13    3 C17  C12  S14
CONECT      C11    4 C12  N10  H11 H11A
CONECT      C9     3 C8   C2   H9
CONECT      C8     3 C9   S7   H8
CONECT      C4     3 N5   N3   H4
CONECT      C6     3 C1   N10  N5
CONECT      C2     3 C9   C1   N3
CONECT      C1     3 C6   C2   S7
CONECT     CL28    1 C24
CONECT      C25    3 C26  C24  H25
CONECT      N20    3 C22  C19 HN20
CONECT      C19    3 N20  O21  N18
CONECT      O21    1 C19
CONECT      N18    3 C15  C19 HN18
CONECT      N16    2 C17  C15
CONECT      S14    2 C15  C13
CONECT      N10    3 C11  C6  HN10
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      S7     2 C8   C1
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H25    1 C25
CONECT     HN20    1 N20
CONECT     HN18    1 N18
CONECT     HN10    1 N10
END   
HET    AK2             43
HETNAM     AK2 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-yl
HETNAM   2 AK2 amino)ethyl]-1,3-thiazol-2-yl}urea
FORMUL      AK2    C18 H15 Cl1 N6 O1 S2

RESIDUE   AK3     49
CONECT      C31    3 C15  N30  H31
CONECT      N29    3 C14  C32  N30
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  C25
CONECT      C22    3 C23  C21  H22
CONECT      C17    3 N16  N18  H17
CONECT      C20    3 C21  C19  H20
CONECT      C15    3 C31  C14  N16
CONECT      C13    3 C14  N18  N1
CONECT      C14    3 N29  C15  C13
CONECT      C10    3 N11  O12  N9
CONECT      C8     3 N7   S5   N9
CONECT      C4     3 C6   C3   S5
CONECT      C6     3 C4   N7   H6
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   N1   H2   H2A
CONECT      F28    1 C25
CONECT      N7     2 C8   C6
CONECT      S5     2 C8   C4
CONECT      C32    4 N29  H32 H32A H32B
CONECT      N30    2 C31  N29
CONECT      N16    2 C17  C15
CONECT      N18    2 C17  C13
CONECT      N1     3 C13  C2   HN1
CONECT      C25    4 C23  F28  F26  F27
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C24  C20  N11
CONECT      N11    3 C10  C19 HN11
CONECT      O12    1 C10
CONECT      N9     3 C10  C8   HN9
CONECT      H31    1 C31
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      HN1    1 N1
CONECT      H21    1 C21
CONECT     HN11    1 N11
CONECT      HN9    1 N9
END   
HET    AK3             49
HETNAM     AK3 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)ami
HETNAM   2 AK3 no]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)pheny
HETNAM   3 AK3 l]urea
FORMUL      AK3    C19 H17 F3 N8 O1 S1

RESIDUE   AK4     49
CONECT      C30    3 O32  O31  C29
CONECT      C28    3 C15  N27  H28
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22 CL25
CONECT      C22    3 C23  C21  H22
CONECT      C17    3 N18  N16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C15    3 C28  C14  N16
CONECT      C13    3 C14  N18  N1
CONECT      C14    3 C15  C13  N26
CONECT      C10    3 N9   O12  N11
CONECT      C8     3 S5   N7   N9
CONECT      C4     3 C6   C3   S5
CONECT      C6     3 C4   N7   H6
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   N1   H2   H2A
CONECT      O32    2 C30 HO32
CONECT      O31    1 C30
CONECT      C29    4 C30  N26  H29 H29A
CONECT      N26    3 C14  C29  N27
CONECT      N27    2 C28  N26
CONECT      N18    2 C17  C13
CONECT      N16    2 C17  C15
CONECT      N1     3 C13  C2   HN1
CONECT      S5     2 C8   C4
CONECT      N7     2 C8   C6
CONECT      N9     3 C10  C8   HN9
CONECT      O12    1 C10
CONECT      N11    3 C10  C19 HN11
CONECT      C19    3 C24  C20  N11
CONECT     CL25    1 C23
CONECT      C21    3 C22  C20  H21
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT     HO32    1 O32
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HN1    1 N1
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT      H21    1 C21
END   
HET    AK4             49
HETNAM     AK4 (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazo
HETNAM   2 AK4 l-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)ac
HETNAM   3 AK4 etic acid
FORMUL      AK4    C19 H17 Cl1 N8 O3 S1

RESIDUE   AK5     51
CONECT      C28    3 C27  C23  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C28  C24  N22
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      O19    2 C18  C29
CONECT      C20    3 C15  O21  N22
CONECT      C15    3 C16  C20  C14
CONECT      C13    3 C14  N11  C18
CONECT      C14    3 C15  C13  H14
CONECT      C9     3 N8   N10  H9
CONECT      C7     3 C6   N31  N8
CONECT      C5     3 C6   N10  S4
CONECT      C6     3 C7   C5  BR30
CONECT      C3     3 C1   O12  N11
CONECT      C2     4 C1   S4   H2   H2A
CONECT      C1     4 C3   C2   H1   H1A
CONECT     BR30    1 C6
CONECT      N31    3 C7  HN31 HN3A
CONECT      N8     2 C9   C7
CONECT      N10    2 C9   C5
CONECT      S4     2 C5   C2
CONECT      O12    1 C3
CONECT      N11    3 C13  C3  HN11
CONECT      C18    3 C17  O19  C13
CONECT      C29    4 O19  H29 H29A H29B
CONECT      O21    1 C20
CONECT      N22    3 C23  C20 HN22
CONECT      C25    3 C26  C24  H25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
CONECT     HN11    1 N11
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN22    1 N22
CONECT      H25    1 C25
END   
HET    AK5             51
HETNAM     AK5 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoy
HETNAM   2 AK5 l}amino)-4-methoxy-N-phenylbenzamide
FORMUL      AK5    C21 H20 Br1 N5 O3 S1

RESIDUE   AK6     57
CONECT      C30    3 C25  C29  H30
CONECT      C28    3 C29  N31  N27
CONECT      C26    3 C25  N27  H26
CONECT      C24    4 S4   C25  H24 H24A
CONECT      C23    4 O13  H23 H23A H23B
CONECT      C22    3 C17  C21  H22
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  H20
CONECT      C12    3 C11  C7   O13
CONECT      C14    3 C9   O15  N16
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   N5
CONECT      C3     3 C1   N5   O6
CONECT      C2     4 C1   S4   H2   H2A
CONECT      C1     4 C3   C2   H1   H1A
CONECT      O15    1 C14
CONECT      N16    3 C17  C14 HN16
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      O13    2 C23  C12
CONECT      N5     3 C7   C3   HN5
CONECT      O6     1 C3
CONECT      S4     2 C24  C2
CONECT      C25    3 C30  C26  C24
CONECT      C29    3 C30  C28  C33
CONECT      C33    3 C29  C32  H33
CONECT      C32    3 C33  N31  H32
CONECT      N31    3 C28  C32 HN31
CONECT      N27    2 C28  C26
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN16    1 N16
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     HN31    1 N31
END   
HET    AK6             57
HETNAM     AK6 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-y
HETNAM   2 AK6 lmethyl)sulfanyl]propanoyl}amino)benzamide
FORMUL      AK6    C25 H24 N4 O3 S1

RESIDUE   AK7     45
CONECT      N29    3 C2  HN29 HN2A
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C16    3 O18  N15  N17
CONECT      O18    1 C16
CONECT      C20    3 C19  C21  H20
CONECT      C12    3 N13  S11  N15
CONECT      C14    3 C10  N13  H14
CONECT      C10    3 C14  C9   S11
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   N7   H8   H8A
CONECT      C4     3 N5   N3   H4
CONECT      C6     3 C1   N5   N7
CONECT      C2     3 N29  C1   N3
CONECT      C1     3 C6   C2  BR30
CONECT     BR30    1 C1
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      N7     3 C8   C6   HN7
CONECT      N13    2 C12  C14
CONECT      S11    2 C12  C10
CONECT      N15    3 C16  C12 HN15
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 C24  C20  N17
CONECT      C21    3 C22  C20  C25
CONECT      C25    4 C21  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT     HN15    1 N15
CONECT     HN17    1 N17
END   
HET    AK7             45
HETNAM     AK7 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,
HETNAM   2 AK7 3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK7    C17 H15 Br1 F3 N7 O1 S1

RESIDUE   AK8     57
CONECT      N1     2 C1   C2
CONECT      N3     2 C8   C9
CONECT      C4     3 N2   C3   H4
CONECT      C5     3 C6   C2   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   H8
CONECT      C10    4 N4   H10 H10A H10B
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      N4     3 C10  C1   HN4
CONECT      C1     3 N1   N4   N2
CONECT      N2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 N1   C5   C3
CONECT      C9     3 N3   C5   O1
CONECT      O1     2 C9   C11
CONECT      C11    3 O1   C16  C12
CONECT      C16    3 C15  C17  C11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  N5
CONECT      N5     3 C14  C18  HN5
CONECT      C18    3 N5   O2   N6
CONECT      O2     1 C18
CONECT      N6     3 C18  C19  HN6
CONECT      C19    3 C20  C24  N6
CONECT      C23    3 C22  C24  C25
CONECT      C25    4 C23  F2   F3   F1
CONECT      F2     1 C25
CONECT      F3     1 C25
CONECT      F1     1 C25
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT      HN6    1 N6
END   
HET    AK8             57
HETNAM     AK8 1-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi
HETNAM   2 AK8 n-2-yl}oxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      AK8    C25 H21 F3 N6 O2

RESIDUE   AKA    105
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O4'  H31
CONECT      O4'    2 C31  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C5'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  O7   H1'
CONECT      O7     2 C1'  C7
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H37    1 C37
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
END   
HET    AKA            105
HETSYN     AKA 10-{4-DIMETHYLAMINO-5-[4-HYDROXY-6-METHYL-5-(6-METHYL-5
HETSYN   2 AKA -OXO-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRANE-2-YLOX
HETSYN   3 AKA Y]-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY}-8-ETHYL-1,8,11-TR
HETSYN   4 AKA IHYDROXY-7,8,9,10-TETRAHYDRO-NAPHTHACENE-5,12-DIONE
HETNAM     AKA 10-DECARBOXYMETHYLACLACINOMYCIN A (DCMAA)
FORMUL      AKA    C40 H51 N1 O13

RESIDUE   AKB     15
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N4   H21
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      O3     1 C3
CONECT      N4     3 C2  HN41 HN42
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    AKB             15
HETNAM     AKB 2-AMINO-3-KETOBUTYRIC ACID
FORMUL      AKB    C4 H7 N1 O3

RESIDUE   AKC     85
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  HP4
CONECT      C05    4 NP4  C06  C36  H05
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06  H07
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H19
CONECT      C20    4 C19  C22  O49  H20
CONECT      C22    4 C20  C23  N50  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H29
CONECT      C30    3 N29  C35  H30
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C44    4 O01  C45 H441 H442
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      O49    2 C20  C51
CONECT      N50    3 C22  C51  H50
CONECT      C51    3 O49  N50  O52
CONECT      O52    1 C51
CONECT      HP4    1 NP4
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H50    1 N50
END   
HET    AKC             85
HETSYN     AKC 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,
HETSYN   2 AKC 8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-
HETSYN   3 AKC 8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT
HETSYN   4 AKC AN-2-YLCARBAMATE
HETNAM     AKC 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3
HETNAM   2 AKC A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-B
HETNAM   3 AKC ENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDR
HETNAM   4 AKC OXYPROPYLCARBAMATE
FORMUL      AKC    C36 H39 N3 O7

RESIDUE   AKD     31
CONECT      OAA    1 CAM
CONECT      OAB    1 CAM
CONECT     BRAC    1 CAN
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAE    3 CAD  CAO  HAE
CONECT      CAF    3 CAN  CAP  HAF
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAH    4 CAG  NAK  HAH HAHA
CONECT      CAI    4 CAG  CAQ  HAI HAIA
CONECT      CAJ    4 NAK  CAQ  HAJ HAJA
CONECT      NAK    3 CAH  CAJ HNAK
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3BRAC  CAD  CAF
CONECT      CAO    3 CAE  NAL  CAP
CONECT      CAP    3 CAF  CAM  CAO
CONECT      CAQ    4 CAI  CAJ  NAL  HAQ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
CONECT      HAQ    1 CAQ
END   
HET    AKD             31
HETNAM     AKD 5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate
FORMUL      AKD    C12 H14 Br1 N2 O2 1-

RESIDUE   AKE     58
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  C30
CONECT      C03    3 C02  C04  C08
CONECT      C04    3 C03  C05  H1
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 C05  C07  H3
CONECT      C07    3 C06  C08  H4
CONECT      C08    3 C03  C07  C09
CONECT      C09    3 C08  O10  C11
CONECT      O10    1 C09
CONECT      C11    3 C09  C12  C30
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14  H5
CONECT      C14    4 N13  C15  H6   H7
CONECT      C15    4 C14  N16  H8   H9
CONECT      N16    3 C15  C17  H10
CONECT      C17    4 N16  C18  H12  H13
CONECT      C18    4 C17  O19  H14  H15
CONECT      O19    2 C18  H16
CONECT      C20    3 C12  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  N23  C30
CONECT      N23    3 C22  C24  H19
CONECT      C24    4 N23  C25  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      N26    3 C25  C27  H24
CONECT      C27    4 N26  C28  H26  H27
CONECT      C28    4 C27  O29  H28  H29
CONECT      O29    2 C28  H30
CONECT      C30    3 C02  C11  C22
CONECT      H1     1 C04
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 C07
CONECT      H5     1 N13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 O19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 N23
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N26
CONECT      H26    1 C27
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C28
CONECT      H30    1 O29
END   
HET    AKE             58
HETSYN     AKE ametantrone
HETNAM     AKE 1,4-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracen
HETNAM   2 AKE e-9,10-dione
FORMUL      AKE    C22 H28 N4 O4

RESIDUE   AKG     16
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O5   C3
CONECT      O5     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    AKG             16
HETNAM     AKG 2-OXOGLUTARIC ACID
FORMUL      AKG    C5 H6 O5

RESIDUE   AKH     18
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   O3   H2
CONECT      C7     3 C6   C8   H7A
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  C4
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10  H11
CONECT      C4     3 C5   C9   O3
CONECT      O12    1 C10
CONECT      O3     2 C2   C4
CONECT      H6     1 C6
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C8
CONECT      H11    1 O11
END   
HET    AKH             18
HETNAM     AKH 1-BENZOFURAN-7-CARBOXYLIC ACID
FORMUL      AKH    C9 H6 O3

RESIDUE   AKI     67
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBN
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 N1   C5   OAI
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 C5   CAC  CAH
CONECT      CAH    3 CAG  OAI  CAL
CONECT      OAI    2 C6   CAH
CONECT      CAL    3 CAH  CAM  CAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAL  CAP  HAQ
CONECT      CAV    4 CAW  NBN  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    3 CAW  CAY  CBC
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  NBD
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CAX  CBB  HBC
CONECT      NBD    3 CBA  CBE HNBD
CONECT      CBE    3 NBD  NBF  OBM
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    3 NBF  CBH  CBL
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    3 CBG  CBK  HBL
CONECT      OBM    1 CBE
CONECT      NBN    3 C4   CAV HNBN
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HNBD    1 NBD
CONECT     HNBF    1 NBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT     HNBN    1 NBN
END   
HET    AKI             67
HETNAM     AKI 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]e
HETNAM   2 AKI thyl}phenyl)-3-phenylurea
FORMUL      AKI    C33 H27 N5 O2

RESIDUE   AKK     11
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     3 CA   CC   HB1
CONECT      CC     3 CB   ND   HC1
CONECT      ND     3 CC  HND1 HND2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT     HND1    1 ND
CONECT      HB1    1 CB
CONECT      HC1    1 CC
CONECT     HND2    1 ND
END   
HET    AKK             11
HETNAM     AKK (1Z)-prop-1-en-1-amine
FORMUL      AKK    C3 H7 N1

RESIDUE   AKL     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    2 CG   HD2
CONECT      OD1    1 CG
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    AKL             18
HETSYN     AKL ASPARTIC ACID CHLOROMETHYL KETONE
HETNAM     AKL 3-AMINO-5-CHLORO-4-OXOPENTANOIC ACID
FORMUL      AKL    C5 H8 Cl1 N1 O3

RESIDUE   AKM     65
CONECT      O2P    2 P    H1
CONECT      P      4 O2P  O1P  OPP  O5'
CONECT      O1P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O1   O4P
CONECT      O3P    1 P2
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C3M  N3   C4
CONECT      C3M    4 C3   H5   H6   H7
CONECT      N3     3 C3   H8   H9
CONECT      C4     4 C3   O4A  O4B  C5
CONECT      O4A    2 C4   H11
CONECT      O4B    2 C4   H12
CONECT      C5     4 C4   C6   O5   H13
CONECT      C6     4 C5   H14  H15  H16
CONECT      O5     2 C1   C5
CONECT      O4P    2 P2   H17
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H18  H19
CONECT      C4'    4 C5'  C3'  O4'  H20
CONECT      C3'    4 C4'  O3'  C2'  H21
CONECT      O3'    2 C3'  H22
CONECT      C2'    4 C3'  C1'  H23  H24
CONECT      C1'    4 C2'  O4'  N11  H25
CONECT      O4'    2 C4'  C1'
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H26
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H27  H28  H29
CONECT      C61    3 N11  C51  H30
CONECT      H1     1 O2P
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3M
CONECT      H6     1 C3M
CONECT      H7     1 C3M
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H11    1 O4A
CONECT      H12    1 O4B
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C6
xxCONECT      H17    1 O4P
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 C4'
CONECT      H21    1 C3'
CONECT      H22    1 O3'
CONECT      H23    1 C2'
CONECT      H24    1 C2'
CONECT      H25    1 C1'
CONECT      H26    1 N31
CONECT      H27    1 C5A
CONECT      H28    1 C5A
CONECT      H29    1 C5A
CONECT      H30    1 C61
END   
HET    AKM             65
HETSYN     AKM dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (
HETSYN   2 AKM hydrated at C4)
HETNAM     AKM [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan
HETNAM   2 AKM -2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)p
HETNAM   3 AKM yrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-
HETNAM   4 AKM phosphoryl] hydrogen phosphate
FORMUL      AKM    C17 H29 N3 O14 P2

RESIDUE   AKN     83
CONECT      C1     4 O2   C3   O8   H1
CONECT      O2     2 C1   C16
CONECT      C3     4 C1   C4   O32  H3
CONECT      C4     4 C3   C5   O33  H4
CONECT      C5     4 C4   O6   C7   H5
CONECT      O6     2 C5   HO6
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C1   C7
CONECT      C9     4 C7   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 N12  C13  C19  H11
CONECT      N12    3 C11  C35 HN12
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  N15  C16  H14
CONECT      N15    3 C14 H151 H152
CONECT      C16    4 O2   C14  C17  H16
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C11  C17  O20  H19
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  O29  H21
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C22 HO23
CONECT      C24    4 C22  N25  C26  H24
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 C24  O27  C28  H26
CONECT      O27    2 C26 HO27
CONECT      C28    4 C26  O29  C30  H28
CONECT      O29    2 C21  C28
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C30 HO31
CONECT      O32    2 C3  HO32
CONECT      O33    2 C4  HO33
CONECT      N34    3 C39 H341 H342
CONECT      C35    3 N12  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  O40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N34  C38 H391 H392
CONECT      O40    2 C37 HO40
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H11    1 C11
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT     HO33    1 O33
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HO40    1 O40
END   
HET    AKN             83
HETSYN     AKN AMIKACIN
HETNAM     AKN (2R)-4-AMINO-N-{(1R,2S,3S,4R,5S)-5-AMINO-2-[(3-AMINO-3-
HETNAM   2 AKN DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-4-[(6-AMINO-6-DEOXY-A
HETNAM   3 AKN LPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDRO
HETNAM   4 AKN XYBUTANAMIDE
FORMUL      AKN    C22 H43 N5 O13

RESIDUE   AKP    122
CONECT      C1     4 C2   C3   N7   H1
CONECT      C2     4 C1   O1   C11  O15
CONECT      O1     2 C2   HO1
CONECT      C3     4 C1   C4  H31A  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   H51  H52
CONECT      N1     3 C6   C11  HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     3 C6   O2   O3
CONECT      O2     1 C7
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C10  C39
CONECT      O3     2 C7   HO3
CONECT      C10    3 C9   C38  H10
CONECT      C11    3 C2   N1   O5
CONECT      O5     1 C11
CONECT      C12    3 N3   C37  H12
CONECT      N3     2 C12  C13
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 C13  C15  N2
CONECT      C15    3 C14  O9   N4
CONECT      O9     1 C15
CONECT      N4     3 C15  C16  HN4
CONECT      C16    4 N4   C17  C18  H16
CONECT      C17    3 C16  O12  N5
CONECT      O12    1 C17
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C28  C29  H19
CONECT      N5     3 C17  C20  HN5
CONECT      C20    4 N5   C21  C22  H20
CONECT      C21    3 C20  O13  N6
CONECT      O13    1 C21
CONECT      C22    4 C20  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22  C30 H241 H242
CONECT      N6     3 C21  C25  HN6
CONECT      C25    4 N6   C26  C27  H25
CONECT      C26    3 C25  O14  N7
CONECT      O14    1 C26
CONECT      C27    4 C25  C31 H271 H272
CONECT      N7     3 C1   C26  HN7
CONECT      C28    4 C19 H281 H282 H283
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    4 C24 H301 H302 H303
CONECT      C31    4 C27  C32  C33  H31
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 C31  C35 H331 H332
CONECT      C34    4 C32  C36 H341 H342
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C34  C35 H361 H362
CONECT      C37    3 C12  N2   H37
CONECT      N2     2 C14  C37
CONECT      C39    3 C9   C41  H39
CONECT      C38    3 C10  C40  H38
CONECT      C40    3 C38  C41  O6
CONECT      C41    3 C39  C40  H41
CONECT      O6     2 C40  P1
CONECT      P1     4 O6   O8   O10  O7
CONECT      O8     1 P1
CONECT      O10    2 P1   H2
CONECT      O7     2 P1   HO7
CONECT      O15    2 C2   H15
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN6    1 N6
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN7    1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H2     1 O10
xxCONECT      HO7    1 O7
CONECT      H15    1 O15
END   
HET    AKP            122
HETNAM     AKP N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-
HETNAM   2 AKP CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHY
HETNAM   3 AKP DROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
FORMUL      AKP    C41 H60 N7 O13 P1

RESIDUE   AKR      9
CONECT      CA     3 CB   C    HA1
CONECT      CB     3 CA   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    AKR              9
HETNAM     AKR ACRYLIC ACID
FORMUL      AKR    C3 H4 O2

RESIDUE   AKT     70
CONECT      O12    1 C12
CONECT      C12    3 O12  C15  C18
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C16    3 C15  C4   C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C18    3 C12  C17  C11
CONECT      C17    3 C5   C18  C6
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C9  H101 H102
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   O9   C13
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C8'  C7'
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    AKT             70
HETSYN     AKT 10-(4-DIMETHYLAMINO-5-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN
HETSYN   2 AKT -2-YLOXY)-8-ETHYL-1,8,11-TRIHYDROXY-7,8,9,10-TETRAHYDRO
HETSYN   3 AKT -NAPHTHACENE-5,12-DIONE
HETNAM     AKT 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)
FORMUL      AKT    C28 H33 N1 O8

RESIDUE   AKV     52
CONECT      O20    1 C5
CONECT      C5     3 O20  C17  C16
CONECT      C17    3 C5   C6   C18
CONECT      C6     3 C17  O21  C20
CONECT      O21    2 C6   H21
CONECT      C16    3 C5   C4   C21
CONECT      C4     3 C16  O19  C3
CONECT      O19    2 C4   H19
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C21  H1
CONECT      C21    3 C16  C1   C12
CONECT      C12    3 C21  O18  C18
CONECT      O18    1 C12
CONECT      C18    3 C17  C12  C11
CONECT      C11    3 C18  C19  H11
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C14 H101 H102
CONECT      C14    3 C10  O16  O17
CONECT      O16    2 C14  C15
CONECT      C15    4 O16 H151 H152 H153
CONECT      O17    1 C14
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  O22  C8   H7
CONECT      O22    2 C7   H22
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O23  C13  H9
CONECT      O23    2 C9   H23
CONECT      C13    4 C9   C22 H131 H132
CONECT      C22    4 C13 H221 H222 H223
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H22    1 O22
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H23    1 O23
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AKV             52
HETSYN     AKV DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
HETNAM     AKV {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-
HETNAM   2 AKV 2-ANTHRYL}ACETATE
FORMUL      AKV    C22 H22 O8

RESIDUE   AKY    111
CONECT      O15    1 C42
CONECT      C42    3 O15  C40  C39
CONECT      C40    4 C42  C38 H401 H402
CONECT      C38    4 C40  C37 H381 H382
CONECT      C39    4 C42  C41  O14  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      O14    2 C39  C37
CONECT      C37    4 C38  O14  O13  H37
CONECT      O13    2 C37  C35
CONECT      C35    4 O13  C34  C33  H35
CONECT      C34    4 C35  C36  O11  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      O11    2 C34  C31
CONECT      C33    4 C35  O12  C32  H33
CONECT      O12    2 C33  H12
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 O11  C32  O18  H31
CONECT      O7     2 C7   C45
CONECT      C7     4 O7   C8   C20  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C13  C10
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C20    3 C7   C19  C6
CONECT      C19    3 C20  C10  C11
CONECT      C10    4 C9   C19  C43  H10
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C20  C17  O6
CONECT      O6     2 C6   HO6
CONECT      C12    3 C18  O3   C15
CONECT      O3     1 C12
CONECT      C15    3 C12  C1   C16
CONECT      C1     3 C15  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C15  C5   C4
CONECT      C5     3 C17  C16  O5
CONECT      O5     1 C5
CONECT      C4     3 C3   C16  O4
CONECT      O4     2 C4   HO4
CONECT      O18    2 C31  C48
CONECT      C45    4 O7   O19  C46  H45
CONECT      C43    3 C10  O16  O17
CONECT      O16    1 C43
CONECT      O17    2 C43  C44
CONECT      C44    4 O17 H441 H442 H443
CONECT      O19    2 C45  C49
CONECT      C47    4 N11  C46  C48  H47
CONECT      N11    3 C47  C52  C51
CONECT      C52    4 N11 H521 H522 H523
CONECT      C51    4 N11 H511 H512 H513
CONECT      C46    4 C45  C47 H461 H462
CONECT      C48    4 O18  C47  C49  H48
CONECT      C49    4 O19  C48  C50  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO9    1 O9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H12    1 O12
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    AKY            111
HETSYN     AKY ACLACINOMYCIN Y
HETNAM     AKY METHYL (2S,4R)-2-ETHYL-2,5,7-TRIHYDROXY-6,11-DIOXO-4-{[
HETNAM   2 AKY 2,3,6-TRIDEOXY-4-O-{2,6-DIDEOXY-4-O-[(2S,6S)-6-METHYL-5
HETNAM   3 AKY -OXOTETRAHYDRO-2H-PYRAN-2-YL]-ALPHA-D-LYXO-HEXOPYRANOSY
HETNAM   4 AKY L}-3-(DIMETHYLAMINO)-D-RIBO-HEXOPYRANOSYL]OXY}-1,2,3,4,
HETNAM   5 AKY 6,11-HEXAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      AKY    C42 H53 N1 O15

RESIDUE   AKZ     18
CONECT      C      4 O    CA   H1   OXT
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HO     1 O
CONECT      H1     1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    AKZ             18
HETNAM     AKZ (3S)-3-amino-4,4-dihydroxybutanoic acid
FORMUL      AKZ    C4 H9 N1 O4

RESIDUE    AL      1
END   
HET    AL               1
HETNAM     AL  ALUMINUM ION
FORMUL      AL     Al1 3+

RESIDUE   AL0     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   OD1  ND2
CONECT      OD1    2 NG   HD1
CONECT      ND2    2 NG   OE
CONECT      OE     1 ND2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    AL0             17
HETSYN     AL0 L-ALANOSINE
HETNAM     AL0 3-[HYDROXY(NITROSO)AMINO]-L-ALANINE
FORMUL      AL0    C3 H7 N3 O4

RESIDUE   AL1     37
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5  H101 H102
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H18    1 C18
END   
HET    AL1             37
HETSYN     AL1 AL7182
HETNAM     AL1 3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-
HETNAM   2 AL1 THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL1    C13 H14 N2 O5 S3

RESIDUE   AL2     38
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O6
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      O6     2 C14  C17
CONECT      C17    4 O6  H171 H172 H173
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL2             38
HETSYN     AL2 AL5424
HETNAM     AL2 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2
HETNAM   2 AL2 -E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL2    C13 H14 N2 O6 S3

RESIDUE   AL3     34
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C10  HO5
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 O5   C9   C5   H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      S16    2 C12  C15
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
END   
HET    AL3             34
HETSYN     AL3 AL5300
HETNAM     AL3 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-
HETNAM   2 AL3 E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL3    C11 H12 N2 O5 S4

RESIDUE   AL4     41
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 O13 H141 H142 H143
CONECT      C16    4 N15  C17 H161 H162
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N15    3 C10  C16  HNF
CONECT      O13    2 C12  C14
CONECT      C17    4 C16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL4             41
HETSYN     AL4 AL4623
HETNAM     AL4 (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIE
HETNAM   2 AL4 NO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL4    C11 H19 N3 O5 S3

RESIDUE   AL5     35
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C13 H161 H162 H163
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    AL5             35
HETSYN     AL5 AL5917
HETNAM     AL5 THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZY
HETNAM   2 AL5 LAMIDE)
FORMUL      AL5    C12 H14 N2 O4 S3

RESIDUE   AL6     35
CONECT      C3     3 S1   C4   S2
CONECT      O5     2 C15  C17
CONECT      C9     3 C10  N8   H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 C12  C16  N8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O5   C14  C16
CONECT      C16    3 C11  C15  H16
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      C17    4 O5  H171 H172 H173
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL6             35
HETSYN     AL6 AL6528
HETNAM     AL6 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SU
HETNAM   2 AL6 LFINAMIDE-1,1-DIOXIDE
FORMUL      AL6    C13 H12 N2 O5 S3

RESIDUE   AL7     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL7             42
HETSYN     AL7 AL7099A
HETNAM     AL7 (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL7 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL7    C14 H17 N3 O5 S3

RESIDUE   AL8     42
CONECT      C3     3 S1   S2   C4
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N15  H10
CONECT      C16    4 N15 H161 H162 H163
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C21  C17  H22
CONECT      C24    4 O23 H241 H242 H243
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   N21  O1A  O2A
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      S2     2 C3   C6
CONECT      C6     3 S2   C5   S7
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C3   C5   H4
CONECT      N8     3 C9   S7   C17
CONECT      S7     4 C6   N8   O3B  O4B
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N15    3 C10  C16  HNF
CONECT      C17    3 C22  N8   C18
CONECT      C18    3 C19  C17  H18
CONECT      O23    2 C21  C24
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      HNF    1 N15
CONECT      H18    1 C18
END   
HET    AL8             42
HETSYN     AL8 AL7089A
HETNAM     AL8 (R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-TH
HETNAM   2 AL8 IENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      AL8    C14 H17 N3 O5 S3

RESIDUE   AL9     36
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2A    1 S1
CONECT      O1A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O2A  O1A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      O16    2 C13  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    AL9             36
HETSYN     AL9 AL5927
HETNAM     AL9 N-[(4-METHOXYPHENYL)METHYL]2,5-THIOPHENEDESULFONAMIDE
FORMUL      AL9    C12 H14 N2 O5 S3

RESIDUE   ALA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALA             13
HETNAM     ALA ALANINE
FORMUL      ALA    C3 H7 N1 O2

RESIDUE   ALB    126
CONECT      C1     3 C19  N3   O1
CONECT      C2     3 C7   N1   O2
CONECT      C3     3 C18  N4   O3
CONECT      C4     3 C8   N2   O4
CONECT      C5     3 C20  N5   O5
CONECT      C6     4 C9   C21  N1   H6
CONECT      C7     4 C2   C10  N2   H7
CONECT      C8     4 C4   C11  N12  H8
CONECT      C9     4 C6   C12  H92  H91
CONECT      C10    4 C7   C13 H102 H101
CONECT      C11    4 C8   C14 H112 H111
CONECT      C12    4 C9   C15 H122 H121
CONECT      C13    4 C10  C16 H132 H131
CONECT      C14    4 C11  C17 H142 H141
CONECT      C15    4 C12  N3  H152 H151
CONECT      C16    4 C13  N4  H162 H161
CONECT      C17    4 C14  N5  H172 H171
CONECT      C18    4 C3  H183 H182 H181
CONECT      C19    4 C1  H193 H192 H191
CONECT      C20    4 C5  H203 H202 H201
CONECT      C21    3 C6   N6   O9
CONECT      C22    4 C23  C24  N6   H22
CONECT      C23    4 C22  O10 H232 H231
CONECT      C24    3 C22  N7   O11
CONECT      C25    4 C26  C27  N7   H25
CONECT      C26    3 C25  O12  O13
CONECT      C27    4 C25  C31  O14  H27
CONECT      C28    4 C29  C31  O18  H28
CONECT      C29    4 C28  C30  O17  H29
CONECT      C30    4 C29  S    N9   H30
CONECT      C31    4 C27  C28  S    H31
CONECT      C32    3 N8   N9   O15
CONECT      C33    3 C35  N9   H33
CONECT      C34    3 C35  N8   N11
CONECT      C35    3 C33  C34  H35
CONECT      C36    4 N8  H363 H362 H361
CONECT      C37    3 N10  N11  O16
CONECT      S      2 C30  C31
CONECT      N1     3 C2   C6   H1
CONECT      N2     3 C4   C7   H2
CONECT      N3     3 C1   C15  O6
CONECT      N4     3 C3   C16  O7
CONECT      N5     3 C5   C17  O8
CONECT      N6     3 C21  C22  H6N
CONECT      N7     3 C24  C25 H7N1
CONECT      N8     3 C32  C34  C36
CONECT      N9     3 C30  C32  C33
CONECT      N10    3 C37 H1N3 H1N2
CONECT      N11    2 C34  C37
CONECT      N12    3 C8  H1N4 H1N5
CONECT      O1     2 C1   FE
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     2 C5   FE
CONECT      O6     2 FE   N3
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   N5
CONECT      O9     1 C21
CONECT      O10    2 C23  H10
CONECT      O11    1 C24
CONECT      O12    2 C26  H12
CONECT      O13    1 C26
CONECT      O14    2 C27  H14
CONECT      O15    1 C32
CONECT      O16    1 C37
CONECT      O17    2 C29  H17
CONECT      O18    2 C28  H18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H22    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H6N    1 N6
CONECT     H7N1    1 N7
CONECT     H1N3    1 N10
CONECT     H1N2    1 N10
CONECT     H1N4    1 N12
CONECT     H1N5    1 N12
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H14    1 O14
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    ALB            126
HETNAM     ALB DELTA-2-ALBOMYCIN A1
FORMUL      ALB    C37 H57 Fe1 N12 O18 S1

RESIDUE   ALC     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE2  CE1  HZ3  HZ2
CONECT      CE1    4 CZ   CD1 HE13 HE12
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ3    1 CZ
CONECT      HZ2    1 CZ
CONECT     HE13    1 CE1
CONECT     HE12    1 CE1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ALC             29
HETNAM     ALC 2-AMINO-3-CYCLOHEXYL-PROPIONIC ACID
FORMUL      ALC    C9 H17 N1 O2

RESIDUE   ALD     77
CONECT      C9     3 O31  O8   N10
CONECT      O31    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      N10    3 C9   C11  HNA
CONECT      C11    4 N10  C12  C30  H11
CONECT      C12    3 C11  O32  N13
CONECT      O32    1 C12
CONECT      C30    4 C11  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      N13    3 C12  C14  HND
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    3 C14  O34  N16
CONECT      O34    1 C15
CONECT      C24    4 C14  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      N16    3 C15  C17  HNG
CONECT      C17    4 N16  C22  C18  H17
CONECT      C22    4 C17  O33 H221 H222
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      O33    2 C22  HOX
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HNA    1 N10
CONECT      H11    1 C11
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HND    1 N13
CONECT      H14    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HNG    1 N16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HOX    1 O33
END   
HET    ALD             77
HETNAM     ALD N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-me
HETNAM   2 ALD thylpentan-2-yl]-L-leucinamide
FORMUL      ALD    C26 H43 N3 O5

RESIDUE   ALE     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C3   H1
CONECT      O2     2 C4   HA
CONECT      O3     2 C7   H3
CONECT      C9     4 N1  H91C H92C H93C
CONECT      N1     3 C9   C8   HB
CONECT      C8     4 N1   C7  H81C H82C
CONECT      C7     4 C1   O3   C8   H7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT      HA     1 O2
CONECT      H3     1 O3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      HB     1 N1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
END   
HET    ALE             26
HETSYN     ALE ADRENALINE
HETNAM     ALE L-EPINEPHRINE
FORMUL      ALE    C9 H13 N1 O3

RESIDUE   ALF      5
CONECT      AL     4 F1   F2   F3   F4
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT      F4     1 AL
END   
HET    ALF              5
HETNAM     ALF TETRAFLUOROALUMINATE ION
FORMUL      ALF    Al1 F4 1-

RESIDUE   ALG     21
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     4 CB   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ALG             21
HETNAM     ALG 4-carbamimidamidobutanoic acid
FORMUL      ALG    C5 H11 N3 O2

RESIDUE   ALH     37
CONECT      OAO    2 CAN  HAO
CONECT      CAN    3 OAO  CAU  CAF
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAM  HAT
CONECT      CAM    3 CAT  CAE  CAL
CONECT      CAE    3 CAM  CAF  HAE
CONECT      CAF    3 CAN  CAE  HAF
CONECT      CAL    3 CAM  NAS  CAK
CONECT      NAS    3 CAL  CAR  HAS
CONECT      CAR    3 NAS  NAQ  CAJ
CONECT      NAQ    2 CAR  CAP
CONECT      CAJ    3 CAR  NAI  CAK
CONECT      NAI    2 CAJ  CAH
CONECT      CAH    3 NAI  CAP  HAH
CONECT      CAP    3 NAQ  CAH  HAP
CONECT      CAK    3 CAL  CAJ  CAG
CONECT      CAG    4 CAK  CAD HAG1 HAG2
CONECT      CAD    4 CAG  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      HAO    1 OAO
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAS    1 NAS
CONECT      HAH    1 CAH
CONECT      HAP    1 CAP
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    ALH             37
HETSYN     ALH ALOISINE A
HETNAM     ALH 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE
FORMUL      ALH    C16 H17 N3 O1

RESIDUE   ALI     26
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   HA
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 N2   N7   O7
CONECT      C8     3 N7  H8C1 H8C2
CONECT      N2     2 C2   C7
CONECT      N7     2 C7   C8
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT      O6     2 C6   H6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      HB     1 O3
CONECT      H4     1 O4
CONECT      H6     1 O6
END   
HET    ALI             26
HETSYN     ALI (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6
HETSYN   2 ALI A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL
HETNAM     ALI METHYL N-ACETYL ALLOSAMINE
FORMUL      ALI    C8 H12 N2 O4

RESIDUE   ALJ     37
CONECT      O      1 C
CONECT      C      3 O    NP   CA
CONECT      NP     3 C    CDP  CAP
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      CGP    4 CDP  CBP HGP1 HGP2
CONECT      CBP    4 CGP  CAP HBP1 HBP2
CONECT      CAP    4 NP   CBP  CP   HAP
CONECT      CP     3 CAP  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   NE  HDC1 HDC2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT      HAP    1 CAP
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    ALJ             37
HETSYN     ALJ N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZI
HETSYN   2 ALJ N-3-YL]PROPYL}GUANIDINE
HETNAM     ALJ CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR
FORMUL      ALJ    C11 H19 N5 O2

RESIDUE   ALK     18
CONECT      O3     2 C5   P1
CONECT      C5     4 O3  H5C1 H5C2 H5C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C2     4 C3   O5   P1   H2
CONECT      O5     2 C2   H5
CONECT      O1     2 P1   H1
CONECT      O2     2 P1   H21
CONECT      P1     4 O3   C2   O1   O2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H2     1 C2
CONECT      H5     1 O5
CONECT      H1     1 O1
xxCONECT      H21    1 O2
END   
HET    ALK             18
HETNAM     ALK (1R)-1-[DIHYDROXY(METHOXY)-LAMBDA^5^-PHOSPHANYL]ETHANOL
FORMUL      ALK    C3 H10 O4 P1

RESIDUE   ALL     24
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO'1
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      O4'    2 C4' HO'4
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO'6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO'1    1 O1'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     HO'4    1 O4'
CONECT     HO'6    1 O6'
END   
HET    ALL             24
HETNAM     ALL D-ALLOPYRANOSE
FORMUL      ALL    C6 H12 O6

RESIDUE   ALM     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ALM             15
HETSYN     ALM 3-AMINO-BUTAN-2-ONE
HETNAM     ALM 1-METHYL-ALANINAL
FORMUL      ALM    C4 H9 N1 O1

RESIDUE   ALN     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  HB2  HB3
CONECT      CG1    3 CB   CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CD2    3 CG1  CE2  CG2
CONECT      CE2    3 CD2  CZ1  CZ2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CG2    3 CD2  CD3  HG2
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CZ2    3 CE2  CE3  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HG2    1 CG2
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HXT    1 OXT
END   
HET    ALN             29
HETNAM     ALN NAPHTHALEN-2-YL-3-ALANINE
FORMUL      ALN    C13 H13 N1 O2

RESIDUE   ALO     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    ALO             17
HETNAM     ALO ALLO-THREONINE
FORMUL      ALO    C4 H9 N1 O3

RESIDUE   ALP     31
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO8
CONECT      N7     3 C3   C6   HN7
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO8    1 O82
CONECT      HN7    1 N7
END   
HET    ALP             31
HETNAM     ALP 2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DIMETHYL-THIAZOLIDINE
HETNAM   2 ALP -4-CARBOXYLIC ACID
FORMUL      ALP    C9 H15 N1 O5 S1

RESIDUE   ALQ     14
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALQ             14
HETNAM     ALQ 2-METHYL-PROPIONIC ACID
FORMUL      ALQ    C4 H8 O2

RESIDUE   ALR     28
CONECT      C1     3 C4   C8   C16
CONECT      C2     3 C3   C8   C12
CONECT      C3     3 C2   O5   N22
CONECT      C4     3 C1   O6   N22
CONECT      O5     1 C3
CONECT      O6     1 C4
CONECT      C7     4 N22  C23  H71  H72
CONECT      C8     3 C1   C2   C9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C11  H12
CONECT      C16    3 C1   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C9   C17  H18
CONECT      N22    3 C3   C4   C7
CONECT      C23    3 C7   O24  O27
CONECT      O24    1 C23
CONECT      O27    2 C23  HO2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O27
END   
HET    ALR             28
HETNAM     ALR ALRESTATIN
FORMUL      ALR    C14 H9 N1 O4

RESIDUE   ALS     17
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   OS1
CONECT      O3     1 C3
CONECT      OS1    2 C3   S
CONECT      S      4 OS1  OS2  OS3  OS4
CONECT      OS2    1 S
CONECT      OS3    1 S
CONECT      OS4    2 S   HOS4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HOS4    1 OS4
END   
HET    ALS             17
HETNAM     ALS 2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID
FORMUL      ALS    C3 H5 N1 O7 S1

RESIDUE   ALT     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   S    OXT
CONECT      S      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    ALT             13
HETNAM     ALT THIOALANINE
FORMUL      ALT    C3 H7 N1 O1 S1

RESIDUE   ALU     15
CONECT      O3     2 C5   P1
CONECT      C5     4 O3  H5C1 H5C2 H5C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C2     3 C3   O5   P1
CONECT      O5     1 C2
CONECT      O2     1 P1
CONECT      O1     2 P1   H1
CONECT      P1     4 O3   C2   O2   O1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H1     1 O1
END   
HET    ALU             15
HETNAM     ALU METHYL HYDROGEN (S)-ACETYLPHOSPHONATE
FORMUL      ALU    C3 H7 O4 P1

RESIDUE   ALV     15
CONECT      C      4 O    CA   OXT  H1
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H1     1 C
END   
HET    ALV             15
HETNAM     ALV (2S)-2-aminopropane-1,1-diol
FORMUL      ALV    C3 H9 N1 O2

RESIDUE   ALW     34
CONECT      S1     3 C11  C3   O2
CONECT      C11    4 S1   CX5 H111 H112
CONECT      CX5    4 C11  C   H3'1 H3'2
CONECT      C      4 CX5  HC1  HC2  HC3
CONECT      N      2 C7   C7A
CONECT      C7     3 N    N1   N2
CONECT      N1     3 C7   C3A  H1
CONECT      C3A    3 N1   C7A  C1
CONECT      C7A    3 N    C3A  C4
CONECT      C1     3 C3A  C2   H2
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C7A  C3   H4
CONECT      N2     3 C7   C5   HA
CONECT      C5     3 N2   O    O1
CONECT      O      2 C5   C6
CONECT      C6     4 O   H6C1 H6C2 H6C3
CONECT      O1     1 C5
CONECT      O2     1 S1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H3'1    1 CX5
CONECT     H3'2    1 CX5
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      HB     1 C2
CONECT      H4     1 C4
CONECT      HA     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    ALW             34
HETSYN     ALW ALBENDAZOLE SULPHOXIDE
HETNAM     ALW METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE
FORMUL      ALW    C12 H15 N3 O3 S1

RESIDUE   ALY     29
CONECT      OH     1 CH
CONECT      CH     3 OH   CH3  NZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      NZ     3 CH   CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    ALY             29
HETNAM     ALY N(6)-ACETYLLYSINE
FORMUL      ALY    C8 H16 N2 O3

RESIDUE   ALZ     50
CONECT      C14    3 O14  O15  N8
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N8     3 C14  C9   C12
CONECT      C9     4 N8   C8   C10  H9
CONECT      C8     3 C9   O8   N7
CONECT      O8     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 C8   N6   HN7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    ALZ             50
HETNAM     ALZ 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-
HETNAM   2 ALZ CARBOXYLIC ACID BENZYL ESTER
FORMUL      ALZ    C17 H26 N4 O3

RESIDUE   AM0     58
CONECT      N3     2 C7   C10
CONECT      C7     3 N3   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 N4   N5   N7
CONECT      N5     2 C8   C10
CONECT      C10    3 N3   N5   N2
CONECT      N2     3 C10  C13  HN2
CONECT      C11    3 C13  C17  H11
CONECT      C13    3 N2   C11  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  O1
CONECT      C17    3 C11  C16  O2
CONECT      O1     2 C16  C9
CONECT      O2     2 C17  C18
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N6
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N6     2 C3   C12
CONECT      C12    3 N6   N7   N1
CONECT      N7     3 C8   C4   C12
CONECT      N1     3 C12  C24  HN1
CONECT      O3     2 C15  C19
CONECT      C18    4 O2   H18 H18A H18B
CONECT      C19    4 O3   H19 H19A H19B
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 N1   C23  C25
CONECT      C25    3 C20  C24  H25
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    AM0             58
HETNAM     AM0 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-tri
HETNAM   2 AM0 azin-2-yl}-1H-benzimidazol-2-amine
FORMUL      AM0    C25 H23 N7 O3

RESIDUE   AM1     25
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   N1   C4
CONECT      N1     2 C2   O3
CONECT      O3     2 N1   C3
CONECT      C3     3 O3   C4   C8
CONECT      C4     3 C2   C3   C5
CONECT      C5     4 C4   C6   H2   H3
CONECT      C6     4 C5   N2   C7   H4
CONECT      N2     3 C6   H5   H6
CONECT      C7     3 C6   O4   O5
CONECT      O4     1 C7
CONECT      O5     2 C7   H7
CONECT      C8     4 C3   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H7     1 O5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    AM1             25
HETSYN     AM1 ACPA
HETNAM     AM1 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONI
HETNAM   2 AM1 C ACID
FORMUL      AM1    C8 H10 N2 O5

RESIDUE   AM2     78
CONECT      CA1    4 CA2  OA4  OA1  HA1
CONECT      CA2    4 CA1  CA3  NA2  HA2
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5  OA5  HA4
CONECT      CA5    4 CA4  CA6  OA4  HA5
CONECT      CA6    4 CA5  CA7  OA6  HA6
CONECT      CA7    4 CA6  CA8  NA7  HA7
CONECT      CA8    4 CA7  OA5  OA8  HA8
CONECT      CA9    4 NA7 HA91 HA92 HA93
CONECT      OA4    2 CA1  CA5
CONECT      OA5    2 CA4  CA8
CONECT      NA2    3 CA2 HA21 HA22
CONECT      NA7    3 CA7  CA9  H2
CONECT      OA6    2 CA6  H1
CONECT      OA8    2 CA8  CB1
CONECT      OA1    2 CA1  CC1
CONECT      CB1    4 OA8  CB2  OB1  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  NB4  HB4
CONECT      CB5    4 CB4  CB6  OB1  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB1    2 CB1  CB5
CONECT      NB4    3 CB4 HB41 HB42
CONECT      OB2    2 CB2  H5
CONECT      OB3    2 CB3  H6
CONECT      OB6    2 CB6  HB6
CONECT      CC1    4 OA1  CC2  CC6  HC1
CONECT      CC2    4 CC1  CC3  OC2  HC2
CONECT      CC3    4 CC2  CC4  OC3  HC3
CONECT      CC4    4 CC3  CC5  NC4  HC4
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 CC1  CC5  NC6  HC6
CONECT      NC4    3 CC4 HC41 HC42
CONECT      NC6    3 CC6 HC61 HC62
CONECT      OC2    2 CC2  H3
CONECT      OC3    2 CC3  H4
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HA93    1 CA9
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H2     1 NA7
CONECT      H1     1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB41    1 NB4
CONECT     HB42    1 NB4
CONECT      H5     1 OB2
CONECT      H6     1 OB3
CONECT      HB6    1 OB6
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT      HC6    1 CC6
CONECT     HC41    1 NC4
CONECT     HC42    1 NC4
CONECT     HC61    1 NC6
CONECT     HC62    1 NC6
CONECT      H3     1 OC2
CONECT      H4     1 OC3
END   
HET    AM2             78
HETSYN     AM2 NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEO
HETSYN   2 AM2 XY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALP
HETSYN   3 AM2 HA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,
HETSYN   4 AM2 2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
HETNAM     AM2 APRAMYCIN
FORMUL      AM2    C21 H41 N5 O11

RESIDUE   AM3     50
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C5   C3   HA
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   C7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C2   O1   N1  H155
CONECT      O1     2 C1  H154
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 O6   N1   N2
CONECT      N2     2 C7   C8
CONECT      C8     4 N2   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H154    1 O1
CONECT     H155    1 C1
END   
HET    AM3             50
HETNAM     AM3 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazol
HETNAM   2 AM3 o[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      AM3    C15 H28 N2 O5

RESIDUE   AM4     23
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  C5
CONECT      C11    3 C4   N13  N12
CONECT      N13    2 C11  H13
CONECT      N12    3 C11 H121 H122
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   S7
CONECT      S7     4 C1   C10  O9   O8
CONECT      C10    4 S7  H101 H102 H103
CONECT      O9     1 S7
CONECT      O8     1 S7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H13    1 N13
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AM4             23
HETNAM     AM4 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
FORMUL      AM4    C8 H10 N2 O2 S1

RESIDUE   AM5     73
CONECT      C7     3 C9   C21  H7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  N3   O1
CONECT      N3     3 C11  C14  HN3
CONECT      C14    3 N3   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C20
CONECT      C16    3 C14  C17  H16
CONECT      C20    4 C17  F1   F3   F2
CONECT      F1     1 C20
CONECT      F3     1 C20
CONECT      F2     1 C20
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C21  C8
CONECT      C21    3 C7   C13  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N1     2 C23  C26
CONECT      C23    3 N1   C24  H23
CONECT      C24    3 C23  C25  N6
CONECT      C25    3 C24  N4   H25
CONECT      N4     2 C25  C26
CONECT      C26    3 N1   N4   N7
CONECT      N6     3 C24  C8   HN6
CONECT      C8     3 C13  N6   O2
CONECT      O2     1 C8
CONECT      N7     3 C26  C5   HN7
CONECT      C27    3 C28  C31  H27
CONECT      C28    3 C27  C29  N5
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C5   H30
CONECT      C5     3 N7   C30  C31
CONECT      C31    3 C27  C5   H31
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C28  C4   C6
CONECT      C6     4 C1   N5   H6   H6A
CONECT      C2     4 N2   H2   H2A  H2B
CONECT      O1     1 C11
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    AM5             73
HETNAM     AM5 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]ami
HETNAM   2 AM5 no}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benz
HETNAM   3 AM5 ene-1,3-dicarboxamide
FORMUL      AM5    C31 H30 F3 N7 O2

RESIDUE   AM6     76
CONECT      C9     3 C10  C21  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N3   C12
CONECT      N3     3 C11  C7   HN3
CONECT      C7     3 N3   C14  O1
CONECT      C14    3 C7   C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C19    3 C15  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C20
CONECT      C16    3 C14  C17  C27
CONECT      C20    4 C17  F1   F3   F2
CONECT      F1     1 C20
CONECT      F3     1 C20
CONECT      F2     1 C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C21  C8
CONECT      C21    3 C9   C13  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N1     2 C23  C26
CONECT      C23    3 N1   C24  H23
CONECT      C24    3 C23  C25  N6
CONECT      C25    3 C24  N4   H25
CONECT      N4     2 C25  C26
CONECT      C26    3 N1   N4   N7
CONECT      N6     3 C24  C8   HN6
CONECT      C8     3 C13  N6   O2
CONECT      O2     1 C8
CONECT      N7     3 C26  C5   HN7
CONECT      O1     1 C7
CONECT      C27    4 C16  H27 H27A H27B
CONECT      C28    3 C29  C32  H28
CONECT      C29    3 C28  C30  N5
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C5   H31
CONECT      C5     3 N7   C31  C32
CONECT      C32    3 C28  C5   H32
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C29  C4   C6
CONECT      C6     4 C1   N5   H6   H6A
CONECT      C2     4 N2   H2   H2A  H2B
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    AM6             76
HETNAM     AM6 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)
HETNAM   2 AM6 phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(triflu
HETNAM   3 AM6 oromethyl)benzamide
FORMUL      AM6    C32 H32 F3 N7 O2

RESIDUE   AM7     80
CONECT      N1     3 C4   C1   C33
CONECT      N3     2 C13  C14
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 C6   C10  C30
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N3   N2   C30
CONECT      C15    3 C20  O4   C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C22  C26  C29
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 O3   C25  C23
CONECT      C26    3 C21  C25  N4
CONECT      C28    3 C27  C29  H28
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   O1   H21 H22A
CONECT      O1     2 C2   C3
CONECT      C3     4 C4   O1   H31  H32
CONECT      C33    4 N1   C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  O3  H311 H312
CONECT      O3     2 C24  C31
CONECT      C25    3 C24  C26  H25
CONECT      C23    3 C22  C24  O2
CONECT      O2     2 C23  C35
CONECT      C35    4 O2  H351 H352 H353
CONECT      N4     2 C26  C27
CONECT      C27    3 C28  N4   H27
CONECT      C29    3 C21  C28  O4
CONECT      O4     2 C15  C29
CONECT      C16    3 C15  C17  F1
CONECT      F1     1 C16
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  C11
CONECT      C11    3 C18  C12  C14
CONECT      C12    3 C11  O5   N2
CONECT      O5     1 C12
CONECT      N2     3 C13  C12  C34
CONECT      C34    4 N2  H341 H342 H343
CONECT      C14    3 N3   C11  H14
CONECT      C30    4 C5   C13 H301 H302
CONECT      C9     3 C8   C10  H9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H25    1 C25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H14    1 C14
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H9     1 C9
END   
HET    AM7             80
HETNAM     AM7 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylp
HETNAM   2 AM7 ropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H
HETNAM   3 AM7 )-one
FORMUL      AM7    C35 H35 F1 N4 O5

RESIDUE   AM8     53
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    3 CAA  CAD  CAF
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAE    4 CAD HAE1 HAE2 HAE3
CONECT      CAF    3 CAC  CAG  NAH
CONECT      CAG    4 CAF HAG1 HAG2 HAG3
CONECT      NAH    3 CAF  CAI HNAH
CONECT      CAI    3 CAD  NAH  CAJ
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    3 CAJ  CAL  CAN
CONECT      CAL    3 CAK  CAM  CAQ
CONECT      CAM    3 CAL  CAT  HAM
CONECT      CAN    3 CAK  OAO  NAP
CONECT      OAO    1 CAN
CONECT      NAP    2 CAN  CAQ
CONECT      CAQ    3 CAL  NAP  CAR
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAM  CAS  SAU
CONECT      SAU    4 CAT  OAV  OAW  NAX
CONECT      OAV    1 SAU
CONECT      OAW    1 SAU
CONECT      NAX    3 SAU  CBE  CAY
CONECT      CBE    4 NAX HBE1 HBE2 HBE3
CONECT      CAY    3 NAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ CLBM  CBB
CONECT     CLBM    1 CBA
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAY  CBC  HBD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HNAH    1 NAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
END   
HET    AM8             53
HETNAM     AM8 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1
HETNAM   2 AM8 H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
FORMUL      AM8    C23 H22 Cl1 N3 O3 S1

RESIDUE   AM9     70
CONECT      C1     3 N1   N2   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   N4
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C1   C4
CONECT      N3     3 C1   C5   HN3
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N4     3 C2   C11  C13
CONECT      C11    3 N4   N5   N6
CONECT      N5     3 C11  C12  C19
CONECT      C12    3 C3   N5   O1
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  N6   C18
CONECT      N6     2 C11  C14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      O1     1 C12
CONECT      C19    3 N5   C20  C24
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C20  H26 H26A H26B
CONECT      N7     3 C8   C27  C30
CONECT      C27    4 N7   C28  H27 H27A
CONECT      C28    4 C27  N8   H28 H28A
CONECT      N8     3 C28  C29  C31
CONECT      C29    4 N8   C30  H29 H29A
CONECT      C30    4 N7   C29  H30 H30A
CONECT      C31    4 N8   H31 H31A H31B
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    AM9             70
HETNAM     AM9 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)ph
HETNAM   2 AM9 enyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidaz
HETNAM   3 AM9 ol-5(6H)-one
FORMUL      AM9    C31 H30 N8 O1

RESIDUE   AMA     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB2  CB1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN     1 N
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    AMA             44
HETSYN     AMA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     AMA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 AMA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      AMA    C13 H19 N2 O9 P1

RESIDUE   AMB     18
CONECT      CB     3 CG   CA   HB
CONECT      CG     3 CB   OD   HG
CONECT      OD     2 CG   CE
CONECT      CE     4 OD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CA   H2   H1
CONECT      CA     4 CB   C    N    HA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
END   
HET    AMB             18
HETNAM     AMB L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID
FORMUL      AMB    C5 H9 N1 O3

RESIDUE   AMC     24
CONECT      C1     4 C2   C6   CM   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      CM     4 C1   N    HM1  HM2
CONECT      N      4 CM   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    AMC             24
HETNAM     AMC AMINOMETHYLCYCLOHEXANE
FORMUL      AMC    C7 H16 N1 1+

RESIDUE   AMD     49
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
END   
HET    AMD             49
HETNAM     AMD ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMD    C14 H19 N6 O9 P1

RESIDUE   AME     25
CONECT      CT2    4 CT1 HT23 HT22 HT21
CONECT      CT1    3 CT2  OT   N
CONECT      OT     1 CT1
CONECT      CB     4 CG   CA   HB2  HB1
CONECT      CG     4 CB   SD   HG2  HG1
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE3  HE2  HE1
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      N      3 CT1  CA   HN1
CONECT      CA     4 CB   C    N    HA
CONECT     HT23    1 CT2
CONECT     HT22    1 CT2
CONECT     HT21    1 CT2
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HO     1 OXT
CONECT      HN1    1 N
CONECT      HA     1 CA
END   
HET    AME             25
HETNAM     AME N-ACETYLMETHIONINE
FORMUL      AME    C7 H13 N1 O3 S1

RESIDUE   AMF     50
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C5   C3   HA
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   S1  H61C H62C
CONECT      S1     2 C6   C7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C2   O1   N1  H155
CONECT      O1     2 C1  H154
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 S1   N1   N2
CONECT      N2     2 C7   C8
CONECT      C8     4 N2   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H154    1 O1
CONECT     H155    1 C1
END   
HET    AMF             50
HETNAM     AMF (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazo
HETNAM   2 AMF lo[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      AMF    C15 H28 N2 O4 S1

RESIDUE   AMG     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMG             27
HETNAM     AMG ALPHA-METHYL-D-GALACTOSIDE
FORMUL      AMG    C7 H14 O6

RESIDUE   AMH     26
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C4   N    H71  H72
CONECT      C8     3 C1   O1   O2
CONECT      N      3 C7   HN1  HN2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    AMH             26
HETNAM     AMH TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      AMH    C8 H15 N1 O2

RESIDUE   AMI     31
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C1   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 N2   N7   O7
CONECT      C8     4 N7   H81  H82  H83
CONECT      C9     4 N7   H91  H92  H93
CONECT      N2     2 C2   C7
CONECT      N7     3 C7   C8   C9
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O7     2 C1   C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    AMI             31
HETNAM     AMI ALLOSAMIZOLINE
FORMUL      AMI    C9 H16 N2 O4

RESIDUE   AMJ     36
CONECT      C      3 O    CA   NAL
CONECT      N      3 CA   CAO  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OAN  HB   HBA
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      OAC    1 CAO
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    4 NAL  CAQ  HAJ HAJA
CONECT      NAL    3 C    CAJ HNAL
CONECT      OAN    2 CB   CAA
CONECT      CAO    3 N    CAB  OAC
CONECT      CAQ    3 CAH  CAI  CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAL    1 NAL
END   
HET    AMJ             36
HETNAM     AMJ N~2~-acetyl-N-benzyl-O-methyl-L-serinamide
FORMUL      AMJ    C13 H18 N2 O3

RESIDUE   AML     19
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      N1     3 C5  HN11 HN12
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    AML             19
HETNAM     AML AMYLAMINE
FORMUL      AML    C5 H13 N1

RESIDUE   AMM     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    SI   HA1  HA2
CONECT      SI     4 CA   O1   O2   CH2
CONECT      O1     2 SI   HO1
CONECT      O2     2 SI   HO2
CONECT      CH2    4 SI   CE  HH21 HH22
CONECT      CE     4 CH2  C    CB   HE
CONECT      C      3 CE   O    H
CONECT      O      1 C
CONECT      CB     4 CE   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      HE     1 CE
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    AMM             32
HETNAM     AMM (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYL
HETNAM   2 AMM PENTANAL
FORMUL      AMM    C8 H19 N1 O3 Si1

RESIDUE   AMN     44
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   N9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      N5     3 C5   C10  HN5
CONECT      N9     3 C9  HN91 HN92
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
END   
HET    AMN             44
HETNAM     AMN 9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETNAM   2 AMN C ACID
FORMUL      AMN    C12 H22 N2 O8

RESIDUE   AMO     50
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2' H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 O3P  CA   O
CONECT      O      1 C
CONECT      O2'    2 C2' H2'1
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
CONECT     H2'1    1 O2'
END   
HET    AMO             50
HETNAM     AMO ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AMO    C14 H19 N6 O10 P1

RESIDUE   AMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMP             37
HETNAM     AMP ADENOSINE MONOPHOSPHATE
FORMUL      AMP    C10 H14 N5 O7 P1

RESIDUE   AMQ     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OE1  NE1
CONECT      CD2    3 CG   CE2  OE2
CONECT      CE2    4 CD2 HE21 HE22 HE23
CONECT      OE1    2 CD1  HE1
CONECT      NE1    2 CD1  OE2
CONECT      OE2    2 CD2  NE1
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HE1    1 OE1
END   
HET    AMQ             23
HETSYN     AMQ AMPA
HETNAM     AMQ (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC
HETNAM   2 AMQ  ACID
FORMUL      AMQ    C7 H10 N2 O4

RESIDUE   AMR     23
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C3   C2
CONECT      C3     3 C1   N5   O1
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   N7   N6
CONECT      N7     3 C6  HN71 HN72
CONECT      N6     2 C6   HN6
CONECT      O1     1 C3
CONECT      C2     3 C1   N4   N3
CONECT      N4     3 C2  HN41 HN42
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N2   C5
CONECT      N2     3 C4  HN21 HN22
CONECT      C5     3 N1   C4   CL1
CONECT      CL1    1 C5
CONECT      HN5    1 N5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN6    1 N6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMR             23
HETSYN     AMR AMILORIDE
HETNAM     AMR 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOX
HETNAM   2 AMR AMIDE
FORMUL      AMR    C6 H8 Cl1 N7 O1

RESIDUE   AMS     19
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HG     1 C3
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     3 C4  HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMS             19
HETNAM     AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE
FORMUL      AMS    C6 H7 Hg1 N2 O2 S1

RESIDUE   AMT     10
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      N      3 C2   HN1  HN2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    AMT             10
HETNAM     AMT 2-AMINOTHIAZOLE
FORMUL      AMT    C3 H4 N2 S1

RESIDUE   AMU     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O10  O11
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O10    1 C10
CONECT      O11    2 C10 HO11
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO11    1 O11
CONECT      HN2    1 N2
END   
HET    AMU             39
HETNAM     AMU BETA-N-ACETYLMURAMIC ACID
FORMUL      AMU    C11 H19 N1 O8

RESIDUE   AMV     42
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O11  OXT
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   C12
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      O11    1 C10
CONECT      N2     3 C2   C7   HA
CONECT      C12    4 O1  H121 H122 H123
CONECT      OXT    2 C10  HX
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HX     1 OXT
END   
HET    AMV             42
HETNAM     AMV METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOX
HETNAM   2 AMV Y-BETA-D-GLUCOPYRANOSIDE
FORMUL      AMV    C12 H21 N1 O8

RESIDUE   AMW     37
CONECT      W      4 O1W  O2W  O3W  O5'
CONECT      O1W    1 W
CONECT      O2W    2 W   HOW2
CONECT      O3W    2 W   HOW3
CONECT      O5'    2 W    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HOW2    1 O2W
CONECT     HOW3    1 O3W
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AMW             37
HETNAM     AMW ADENOSINE MONOTUNGSTATE
FORMUL      AMW    C10 H14 N5 O7 W1

RESIDUE   AMX     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AMX             90
HETNAM     AMX AMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      AMX    C23 H39 N8 O17 P3

RESIDUE   AMY     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      O5     2 C14  C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      C8     3 N1   O2   H8
CONECT      C9     4 N2   C10  C20  H9
CONECT      O9     1 C21
CONECT      C11    4 C12  O4   C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C7
CONECT      C10    4 O5   C9   C26  H10
CONECT      O4     2 C11  C20
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O9   O8   C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 C11 H271 H272 H273
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AMY             76
HETNAM     AMY ANTIMYCIN
FORMUL      AMY    C27 H38 N2 O9

RESIDUE   AMZ     37
CONECT      O5     1 C6
CONECT      C6     3 O5   N2   C3A
CONECT      N2     3 C6   H11  H12
CONECT      C3A    3 C6   C7A  N1
CONECT      C7A    3 C3A  N3   N
CONECT      N3     3 C7A  H9   H10
CONECT      N1     2 C3A  C5
CONECT      C5     3 N1   N    H13
CONECT      N      3 C7A  C5   C1
CONECT      C1     4 N    C2   O    H2
CONECT      C2     4 C1   C3   O1   H3
CONECT      C3     4 C2   O2   C    H4
CONECT      O2     2 C3   H5
CONECT      O1     2 C2   H1
CONECT      O      2 C1   C
CONECT      C      4 C3   O    C4   H6
CONECT      C4     4 C    O3   H7   H8
CONECT      O3     2 C4   P
CONECT      P      4 O3   OP1  O4   OP2
CONECT      OP1    2 P    H15
CONECT      O4     2 P    H14
CONECT      OP2    1 P
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H13    1 C5
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 O2
CONECT      H1     1 O1
CONECT      H6     1 C
CONECT      H7     1 C4
CONECT      H8     1 C4
xxCONECT      H15    1 OP1
xxCONECT      H14    1 O4
END   
HET    AMZ             37
HETSYN     AMZ AICAR
HETNAM     AMZ AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE
FORMUL      AMZ    C9 H15 N4 O8 P1

RESIDUE   AN0     24
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AN0             24
HETNAM     AN0 N-ACETYL-L-NORVALINE
FORMUL      AN0    C7 H13 N1 O3

RESIDUE   AN1     36
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C12  C16  H13
CONECT      C18    4 C11  H14  H15  H16
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C18
END   
HET    AN1             36
HETNAM     AN1 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
FORMUL      AN1    C18 H16 O2

RESIDUE   AN2     43
CONECT      N3B    3 PB  H3B1 H3B2
CONECT      PB     4 N3B  O2B  O1B  O3A
CONECT      O2B    2 PB  HO2B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT     H3B1    1 N3B
CONECT     H3B2    1 N3B
xxCONECT     HO2B    1 O2B
xxCONECT     HO2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    AN2             43
HETNAM     AN2 AMP PHOSPHORAMIDATE
FORMUL      AN2    C10 H16 N6 O9 P2

RESIDUE   AN3     24
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C3   C11  H14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    AN3             24
HETNAM     AN3 ANTHRACENE
FORMUL      AN3    C14 H10

RESIDUE   AN4     24
CONECT      N1     2 C5   C1
CONECT      C5     4 N1   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     3 N1   C2   C70
CONECT      N2     2 C9   C10
CONECT      C7     3 C8   C70  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   H9
CONECT      C10    3 N2   C70  H10
CONECT      C70    3 C1   C7   C10
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    AN4             24
HETSYN     AN4 anabaseine
HETNAM     AN4 3,4,5,6-tetrahydro-2,3'-bipyridine
FORMUL      AN4    C10 H12 N2

RESIDUE   AN5     27
CONECT      C11    3 C12  C15  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N11  H13
CONECT      N11    2 C13  C14
CONECT      C14    3 N11  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  O11
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C1  H181 H182
CONECT      O11    1 C16
CONECT      C10    4 N12  C1  H101 H102
CONECT      N12    3 C10 H121 H122
CONECT      C1     4 C18  C10 H11C H12C
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    AN5             27
HETNAM     AN5 5-amino-1-pyridin-3-ylpentan-1-one
FORMUL      AN5    C10 H14 N2 O1

RESIDUE   AN6     53
CONECT      C'     3 O'   O5'  CA'
CONECT      N'     3 CA'  HN' HN'A
CONECT      O'     1 C'
CONECT      C1     4 C3   H1   H1A  H1B
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      C3     4 C1   N10  H3   H3A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N10    3 C3   C5'  CG'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 N10  C4'  H5' H5'A
CONECT      O5'    2 C'  HO5'
CONECT      CA'    4 C'   N'   CB'  HA'
CONECT      CB'    4 CA'  CG'  HB' HB'A
CONECT      CG'    4 N10  CB'  HG' HG'A
CONECT      HN'    1 N'
CONECT     HN'A    1 N'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HB'A    1 CB'
CONECT      HG'    1 CG'
CONECT     HG'A    1 CG'
END   
HET    AN6             53
HETNAM     AN6 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deox
HETNAM   2 AN6 yadenosine
FORMUL      AN6    C16 H25 N7 O5

RESIDUE   AN7     33
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      OAC    1 CAP
CONECT      OAD    1 PAU
CONECT      OAE    2 CAO HOAE
CONECT      OAF    2 CAR HOAF
CONECT      OAG    2 PAU HOAG
CONECT      OAH    2 PAU HOAH
CONECT      CAI    3 CAJ  CAP  HAI
CONECT      CAJ    3 CAI  CAT  HAJ
CONECT      CAK    3 NAM  CAS  HAK
CONECT      CAL    4 OAN  CAS  HAL HALA
CONECT      NAM    2 CAK  CAQ
CONECT      OAN    2 CAL  PAU
CONECT      CAO    3 OAB  OAE  CAP
CONECT      CAP    3 OAC  CAI  CAO
CONECT      CAQ    3 CAA  NAM  CAR
CONECT      CAR    3 OAF  CAQ  CAT
CONECT      CAS    3 CAK  CAL  CAT
CONECT      CAT    3 CAJ  CAR  CAS
CONECT      PAU    4 OAD  OAG  OAH  OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
xxCONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    AN7             33
HETNAM     AN7 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   2 AN7 din-4-yl}-2-oxobut-3-enoic acid
FORMUL      AN7    C11 H12 N1 O8 P1

RESIDUE   AN8     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAI    4 CAA  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CB   CAL  HAM HAMA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HXT    1 OXT
END   
HET    AN8             31
HETNAM     AN8 (2S)-2-aminononanoic acid
FORMUL      AN8    C9 H19 N1 O2

RESIDUE   AN9     72
CONECT      O19    1 C18
CONECT      C18    3 O19  C20  N17
CONECT      C20    4 C18  C23 H201 H202
CONECT      N17    3 C18  C14  H17
CONECT      C14    3 N17  C13  C3
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C37  H12
CONECT      C3     3 C14  C2   C4
CONECT      C2     3 C3   C37  C1
CONECT      C37    3 C12  C2   H37
CONECT      C1     3 C2   O15  C6
CONECT      O15    1 C1
CONECT      C6     3 C1   C11  C7
CONECT      C11    3 C6   C10  C4
CONECT      C10    3 C11  C9   H10
CONECT      C4     3 C3   C11  O16
CONECT      O16    1 C4
CONECT      C7     3 C6   N27  C8
CONECT      N27    3 C7   C5   H27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C5     3 N27  O1   C15
CONECT      O1     1 C5
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     3 C16  C17  C21
CONECT      C17    4 N1   C19 H171 H172
CONECT      C19    4 C17 H191 H192 H193
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C20  N2  H231 H232
CONECT      N2     3 C23  C24  C26
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 N2   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H37    1 C37
CONECT      H10    1 C10
CONECT      H27    1 N27
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AN9             72
HETNAM     AN9 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DI
HETNAM   2 AN9 ONE
FORMUL      AN9    C28 H36 N4 O4

RESIDUE   ANA     48
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      CA4    3 CM4  O4   OA4
CONECT      CM4    4 CA4 HM41 HM42 HM43
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   CA4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      OA4    1 CA4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    ANA             48
HETNAM     ANA 4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINI
HETNAM   2 ANA C ACID
FORMUL      ANA    C14 H23 N1 O10

RESIDUE   ANB     45
CONECT      C1     3 C10  C2   HC1
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    ANB             45
HETNAM     ANB ANDROSTA-1,4-DIENE-3,17-DIONE
FORMUL      ANB    C19 H24 O2

RESIDUE   ANC     26
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   HC2
CONECT      C3     3 C1   C5   C14
CONECT      C4     3 C2   C6   HC4
CONECT      C5     3 C3   C6   N1
CONECT      C6     3 C4   C5   HC6
CONECT      C7     3 C8   C9   HC7
CONECT      C8     3 C7   C10  HC8
CONECT      C9     3 C7   C11  HC9
CONECT      C10    3 C8   C12 H10C
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12 H13C
CONECT      C14    3 C3   C11 H14C
CONECT      N1     3 C5   H1N  H2N
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT      H1N    1 N1
CONECT      H2N    1 N1
END   
HET    ANC             26
HETSYN     ANC AMINOANTHRACENE
HETNAM     ANC ANTHRACEN-1-YLAMINE
FORMUL      ANC    C14 H11 N1

RESIDUE   AND     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AND             49
HETNAM     AND 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
FORMUL      AND    C19 H28 O2

RESIDUE   ANE     15
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANE             15
HETNAM     ANE ADENINE
FORMUL      ANE    C5 H5 N5

RESIDUE   ANF     25
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 O9   C12  C13
CONECT      O9     2 C9   H9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT      H10    1 C10
END   
HET    ANF             25
HETNAM     ANF ANTHRONE
FORMUL      ANF    C14 H10 O1

RESIDUE   ANG     18
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   N8
CONECT      N8     3 C8   H81  H82
CONECT      H9     1 N9
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H81    1 N8
CONECT      H82    1 N8
END   
HET    ANG             18
HETNAM     ANG 8-AMINOGUANINE
FORMUL      ANG    C5 H6 N6 O1

RESIDUE   ANH     54
CONECT      N12    3 C13  C11  H12
CONECT      C13    4 N12  C30  C14  H13
CONECT      C30    4 C13  C21 H301 H302
CONECT      C14    3 C13  O17  O15
CONECT      O17    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C21    3 C30  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    2 C27  H29
CONECT      C11    3 N12  C10  O20
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  S8   HN9
CONECT      O20    1 C11
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N9   C5   O18  O19
CONECT      O18    1 S8
CONECT      O19    1 S8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H29    1 N29
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN9    1 N9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    ANH             54
HETSYN     ANH NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLA
HETSYN   2 ANH LANINE-ISOPROPYLESTER
HETNAM     ANH METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMIN
HETNAM   2 ANH O)METHYL]-D-PHENYLALANINATE
FORMUL      ANH    C20 H24 N4 O5 S1

RESIDUE   ANI     17
CONECT      N      3 C1   HN1  HN2
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   F1   F2   F3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ANI             17
HETNAM     ANI 4-(trifluoromethyl)aniline
FORMUL      ANI    C7 H6 F3 N1

RESIDUE   ANJ     79
CONECT      O1     1 C1
CONECT      O2     2 C7   HO2
CONECT      O3     1 C8
CONECT      O4     2 C10  C12
CONECT      O5     1 C12
CONECT      O6     2 C15  C17
CONECT      O7     1 C17
CONECT      O8     2 C14  C24
CONECT      O9     1 C24
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      C1     3 O1   N1   H1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 O2   C2   C6
CONECT      C8     3 O3   N2   C6
CONECT      C9     4 N2   C10  C17  H9
CONECT      C10    4 O4   C9   C11  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 O4   O5   C13
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 O8   C13  C15  H14
CONECT      C15    4 O6   C14  C16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 O6   O7   C9
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O8   O9   C25
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    ANJ             79
HETNAM     ANJ (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]A
HETNAM   2 ANJ MINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL 
HETNAM   3 ANJ (2S)-2-METHYLBUTANOATE
FORMUL      ANJ    C28 H40 N2 O9

RESIDUE   ANK     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  N3B
CONECT      PG     4 O1G  O2G  N3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      N3B    3 PB   PG  HN3B
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3B    1 N3B
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    ANK             48
HETNAM     ANK 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phospho
HETNAM   2 ANK ryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-am
HETNAM   3 ANK ine
FORMUL      ANK    C10 H17 N6 O12 P3

RESIDUE   ANL     14
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   HN1  HN2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    ANL             14
HETNAM     ANL ANILINE
FORMUL      ANL    C6 H7 N1

RESIDUE   ANM     38
CONECT      C1     3 C9   C13  H1
CONECT      C2     4 C3   C16  O2   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   N1   H41  H42
CONECT      C5     3 C6   O2   O3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C9     3 C1   C10  O1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C1   C12  H13
CONECT      C14    4 O1  H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    4 C2   C15  N1   H16
CONECT      N1     3 C4   C16  HN1
CONECT      O1     2 C9   C14
CONECT      O2     2 C2   C5
CONECT      O3     1 C5
CONECT      O4     2 C3   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT      HO4    1 O4
END   
HET    ANM             38
HETNAM     ANM ANISOMYCIN
FORMUL      ANM    C14 H19 N1 O4

RESIDUE   ANN     19
CONECT      C8     4 O3   H81  H82  H83
CONECT      O3     2 C8   C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    ANN             19
HETSYN     ANN P-ANISIC ACID
HETNAM     ANN 4-METHOXYBENZOIC ACID
FORMUL      ANN    C8 H8 O3

RESIDUE   ANO     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ANO             49
HETNAM     ANO 5-BETA-ANDROSTANE-3,17-DIONE
FORMUL      ANO    C19 H28 O2

RESIDUE   ANP     48
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      N3B    3 PG   PB  HNB1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     HNB1    1 N3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ANP             48
HETNAM     ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ANP    C10 H17 N6 O12 P3

RESIDUE   ANQ     20
CONECT      O1     1 C1
CONECT      C1     3 O1   C81  C2
CONECT      C81    3 C1   C8   C82
CONECT      C8     3 C81  C7   H8
CONECT      C82    3 C81  C21  C51
CONECT      C21    3 C82  C2   C3
CONECT      C2     3 C1   C21  O2
CONECT      O2     1 C2
CONECT      C3     3 C21  C4   H3
CONECT      C51    3 C82  C6   C5
CONECT      C6     3 C51  C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C51  C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    ANQ             20
HETNAM     ANQ ACENAPHTHENEQUINONE
FORMUL      ANQ    C12 H6 O2

RESIDUE   ANR     48
CONECT      C15    3 C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C20  C12
CONECT      C20    4 C13 H201 H202 H203
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C19  C8
CONECT      C19    4 C9  H191 H192 H193
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C17  C18  C2
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C1  H181 H182 H183
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C16
CONECT      C16    4 C5  H161 H162 H163
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ANR             48
HETSYN     ANR (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLID
HETSYN   2 ANR ENE]-1,5,5-TRIMETHYLCYCLOHEXENE
HETNAM     ANR ANHYDRORETINOL
FORMUL      ANR    C20 H28

RESIDUE   ANS     30
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS3    1 O3S
END   
HET    ANS             30
HETSYN     ANS DANSYL ACID
HETNAM     ANS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACI
HETNAM   2 ANS D)
FORMUL      ANS    C12 H13 N1 O3 S1

RESIDUE   ANT     40
CONECT      C1     4 C2   C4A H11A H12A
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   N4   H3
CONECT      N4     3 C3   C5   C4A
CONECT      C5     3 N4   O5   C5A
CONECT      O5     1 C5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  O9
CONECT      C9A    3 C5A  C9   N10
CONECT      O9     2 C9   HO9
CONECT      N10    3 C9A  C11  HN
CONECT      C11    4 N10  O11  C4A  H11
CONECT      O11    2 C11  HO1
CONECT      C4A    4 C1   N4   C11  H4A
CONECT      C12    3 C2   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O14  N15
CONECT      O14    1 C14
CONECT      N15    3 C14 HN51 HN52
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      HO9    1 O9
CONECT      HN     1 N10
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H4A    1 C4A
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN51    1 N15
CONECT     HN52    1 N15
END   
HET    ANT             40
HETNAM     ANT ANTHRAMYCIN
FORMUL      ANT    C16 H17 N3 O4

RESIDUE   ANU     26
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2   C1'  H2'
CONECT      O2     2 C2'  C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      H1     1 O3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    ANU             26
HETSYN     ANU CYCLOURIDINE; 6H-FURO(2',3':4,5)OXAZOLO(3,2-A)PYRIMIDIN
HETSYN   2 ANU -6-ONE,2,3,3A,9A-TETRAHYDRO-3-HYDROXY-2-(HYDROXYMETHYL)
HETSYN   3 ANU -,(2R,3R,3AS,9AR)-(9CI)
HETNAM     ANU 2,2'-ANHYDROURIDINE
FORMUL      ANU    C9 H10 N2 O5

RESIDUE   ANW     36
CONECT      NAA    2 CAL  CAM
CONECT      NAB    3 CAM HNAB HNAA
CONECT      CAC    4 CAD  HAC HACA HACB
CONECT      CAD    4 CAC  CAE  CAF  HAD
CONECT      CAE    4 CAD  HAE HAEA HAEB
CONECT      CAF    3 CAD  CAG  CAK
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAQ
CONECT      CAI    3 CAH  CAJ  OAS
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      CAL    3 NAA  CAP  OAS
CONECT      CAM    3 NAA  NAB  CAN
CONECT      CAN    3 CAM  CAO  CAR
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAL  CAO  CAQ
CONECT      CAQ    3 CAH  CAP  OAT
CONECT      CAR    3 CAN  OAU  OAV
CONECT      OAS    2 CAI  CAL
CONECT      OAT    1 CAQ
CONECT      OAU    1 CAR
CONECT      OAV    2 CAR HOAV
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT     HOAV    1 OAV
END   
HET    ANW             36
HETNAM     ANW 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyrid
HETNAM   2 ANW ine-3-carboxylic acid
FORMUL      ANW    C16 H14 N2 O4

RESIDUE   ANX     17
CONECT      O1     2 C1   H5
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 O41  O42  C5
CONECT      O41    1 N1
CONECT      O42    1 N1
CONECT      C5     3 C4   N1   C6
CONECT      C6     3 C1   C5   H6
CONECT      H5     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    ANX             17
HETNAM     ANX 2,5-DINITROPHENOL
FORMUL      ANX    C6 H4 N2 O5

RESIDUE   ANY     82
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N2   O3
CONECT      N1     3 C2   C8   HN1
CONECT      N2     3 C7   C9   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     1 C7
CONECT      C9     4 N2   C10  C20  H9
CONECT      C10    4 C9   O5   C26  H10
CONECT      O4     2 C11  C20
CONECT      O5     2 C10  C14
CONECT      C11    4 O4   C12  C27  H11
CONECT      C12    4 C11  C13  O8   H12
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    3 O5   C13  O6
CONECT      O6     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C20    3 C9   O4   O7
CONECT      O7     1 C20
CONECT      O8     2 C12  C21
CONECT      C21    3 O8   C22  O9
CONECT      C22    4 C21  C23  C25  H22
CONECT      C26    4 C10 H261 H262 H263
CONECT      O9     1 C21
CONECT      C27    4 C11 H271 H272 H273
CONECT      C23    4 C22  C24 H231 H232
CONECT      C17    4 C16  C18 H171 H172
CONECT      C8     3 N1   O2   H8
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT      C18    4 C17  C19 H181 H182
CONECT      O2     1 C8
CONECT      C19    4 C18  C28 H191 H192
CONECT      C28    4 C19  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ANY             82
HETSYN     ANY ANTIMYCIN
HETNAM     ANY 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOY
HETNAM   2 ANY LAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7
HETNAM   3 ANY -YL ESTER
FORMUL      ANY    C29 H42 N2 O9

RESIDUE   ANZ     50
CONECT      CB     4 CG   O1  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  B
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  B
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  B
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      F      1 CE1
CONECT      O1     2 CB   B
CONECT      B      4 CD2  O3'  O2'  O1
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2     1 C2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    ANZ             50
HETNAM     ANZ [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROX
HETNAM   2 ANZ Y-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ANZ    C17 H17 B1 F1 N5 O8 P1 1-

RESIDUE   AO1     50
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     4 C1   S3  H21A H22A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     4 C6   C9   O24  H8
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12  C14  H11
CONECT      C12    3 C11  C15  C19
CONECT      O13    1 C9
CONECT      C14    4 C11 H141 H142 H143
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C12  C18  C23
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      O24    2 C8   H24
CONECT      N7     3 C6  HN71 HN72
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    AO1             50
HETNAM     AO1 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((
HETNAM   2 AO1 S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
FORMUL      AO1    C19 H26 N2 O2 S1

RESIDUE   AO2     49
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    4 C8   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  N15  H14
CONECT      N15    3 N14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19 H221 H222 H223
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H14    1 N14
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AO2             49
HETNAM     AO2 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-M
HETNAM   2 AO2 ETHYLPHENYL)HYDRAZIDE
FORMUL      AO2    C17 H27 N3 O2

RESIDUE   AO3     85
CONECT      C1     4 C2   O5   O14  H2
CONECT      C2     4 C1   C3   N2   H6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C11    4 C12  O15  O24  H11
CONECT      C12    4 C11  C13  N12  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      C17    3 C18  N12  O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N12    3 C12  C17  H8
CONECT      O13    2 C13  H7
CONECT      O14    2 C1   C14
CONECT      O15    2 C11  C15
CONECT      O16    2 C16  H16
CONECT      O17    1 C17
CONECT      C21    4 C22  C25  O27  H21
CONECT      C22    4 C21  C23  N22  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  O24  H24
CONECT      C25    4 C21  C24  C26  H25
CONECT      C26    4 C25  O26 H261 H262
CONECT      C27    3 N22  N27  O27
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      N22    2 C22  C27
CONECT      N27    3 C27  C28  C29
CONECT      O23    2 C23  H1
CONECT      O24    2 C11  C24
CONECT      O26    2 C26  H26
CONECT      O27    2 C21  C27
CONECT      H2     1 C1
CONECT      H6     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 N12
CONECT      H7     1 O13
CONECT      H16    1 O16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H1     1 O23
CONECT      H26    1 O26
END   
HET    AO3             85
HETSYN     AO3 (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYD
HETSYN   2 AO3 RO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-
HETSYN   3 AO3 2-(ACETYLAMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALL
HETSYN   4 AO3 OPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
HETNAM     AO3 ALLOSAMIDIN
FORMUL      AO3    C25 H42 N4 O14

RESIDUE   AO5     45
CONECT      C1     4 C2   C3   S4   H1
CONECT      C2     4 C1   H21 H22A  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   C9   H7
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     4 C7   O10  C11  H9
CONECT      O10    2 C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  N14  H13
CONECT      N14    3 N13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL23
CONECT      C22    3 C17  C21  H22
CONECT     CL23    1 C21
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    AO5             45
HETNAM     AO5 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENT
HETNAM   2 AO5 ANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
FORMUL      AO5    C15 H22 Cl1 N3 O3 S1

RESIDUE   AO9     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 O31  C32  N5'
CONECT      O31    1 C30
CONECT      C32    3 C30  N33  C36
CONECT      N33    3 C32  C34  C39
CONECT      C34    3 N33  N35  S37
CONECT      N35    2 C34  C36
CONECT      C36    3 C32  N35  H36
CONECT      S37    2 C34  C38
CONECT      C38    3 S37  C39  H38
CONECT      C39    3 N33  C38  H39
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C30  C5' HN5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    AO9             43
HETNAM     AO9 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)a
HETNAM   2 AO9 mino]cytidine
FORMUL      AO9    C15 H16 N6 O5 S1

RESIDUE   AOA     11
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      N1     3 O1  H1N1 H1N2
CONECT      O1     2 C1   N1
CONECT      C2     3 C1   O2   O3
CONECT      O2     2 C2   H2
CONECT      O3     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 O2
END   
HET    AOA             11
HETNAM     AOA (AMINOOXY)ACETIC ACID
FORMUL      AOA    C2 H5 N1 O3

RESIDUE   AOC     37
CONECT      CAA    2 CAE  HAA
CONECT      CAE    2 CAA  CAH
CONECT      CAH    4 CAE  O5' HAH1 HAH2
CONECT      O5'    2 CAH  C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      HAA    1 CAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    AOC             37
HETNAM     AOC 5'-O-prop-2-yn-1-yladenosine
FORMUL      AOC    C13 H15 N5 O4

RESIDUE   AOD     36
CONECT      OAA    2 CAN  H15
CONECT      OAB    2 CAO  H16
CONECT      OAC    1 CAN
CONECT      OAD    1 CAO
CONECT     BRAE    1 CAP
CONECT      CAF    3 CAG  CAP  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAP  CAR  HAH
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAJ    4 CAI  CAS  HAJ HAJA
CONECT      CAK    4 CAI  CAT  HAK HAKA
CONECT      CAL    4 CAS  CAT  HAL HALA
CONECT      NAM    3 CAQ  CAS HNAM
CONECT      CAN    3 OAA  OAC  CAR
CONECT      CAO    3 OAB  OAD  CAT
CONECT      CAP    3BRAE  CAF  CAH
CONECT      CAQ    3 CAG  NAM  CAR
CONECT      CAR    3 CAH  CAN  CAQ
CONECT      CAS    4 CAJ  CAL  NAM  HAS
CONECT      CAT    4 CAK  CAL  CAO  HAT
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      H15    1 OAA
CONECT      H16    1 OAB
END   
HET    AOD             36
HETNAM     AOD 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic a
HETNAM   2 AOD cid
FORMUL      AOD    C14 H16 Br1 N1 O4

RESIDUE   AOE     93
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8   C19  HC7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 HC71
CONECT      C18    4 C13 H181 H182 H183
CONECT      O17    2 C17 HO71
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  O29  N29
CONECT      O29    1 C29
CONECT      N29    3 C29  C30  C31
CONECT      C30    4 N29 H301 H302 H303
CONECT      C31    4 N29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC71    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HO71    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    AOE             93
HETNAM     AOE N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-ME
HETNAM   2 AOE THYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA
HETNAM   3 AOE [A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
FORMUL      AOE    C34 H55 N1 O3

RESIDUE   AOF     38
CONECT      C2     3 N3   N1   O2
CONECT      N3     3 C2   C4   H1
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   N5
CONECT      C6     3 C5   N1'  N1
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H2
CONECT      O2P    2 P    H3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H4   H5
CONECT      C4'    4 C5'  O4'  C3'  H6
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 O4'  C2'  N1'  H11
CONECT      N1'    3 C6   C1'  H12
CONECT      N1     3 C2   C6   H13
CONECT      O2     1 C2
CONECT      C4     3 N3   O4   C5
CONECT      N5     3 C5   H14  H15
CONECT      H1     1 N3
CONECT      H2     1 O1P
CONECT      H3     1 O2P
CONECT      H4     1 C5'
CONECT      H5     1 C5'
CONECT      H6     1 C4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 N1'
CONECT      H13    1 N1
CONECT      H14    1 N5
CONECT      H15    1 N5
END   
HET    AOF             38
HETNAM     AOF N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-
HETNAM   2 AOF 5-O-phosphono-beta-D-ribofuranosylamine
FORMUL      AOF    C9 H15 N4 O9 P1

RESIDUE   AOG     49
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    AOG             49
HETNAM     AOG 4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5
HETNAM   2 AOG -DIOL
FORMUL      AOG    C14 H29 N1 O5

RESIDUE   AOI     51
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   C10  H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     4 C6   C8   H12  H13
CONECT      C8     4 C7   C9   C14  H14
CONECT      C9     4 C8   C10  C11  H15
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H16  H17
CONECT      C12    4 C11  C13  H18  H19
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H20
CONECT      C15    4 C14  C16  H21  H22
CONECT      C16    4 C15  C17  H23  H24
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13  H25  H26  H27
CONECT      C19    4 C10  H28  H29  H30
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
END   
HET    AOI             51
HETSYN     AOI (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxya
HETSYN   2 AOI ndrostan-17-one
HETNAM     AOI Androsterone
FORMUL      AOI    C19 H30 O2

RESIDUE   AOL     21
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C5     4 C4   C1   N5   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      HO4    1 O4
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    AOL             21
HETNAM     AOL (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL
FORMUL      AOL    C5 H11 N1 O4

RESIDUE   AOM     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AOM             53
HETNAM     AOM 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
FORMUL      AOM    C19 H32 O2

RESIDUE   AON     53
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C10  C4   C6   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O3     2 C3   HO3
CONECT      O17    2 C17 HO17
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      HO3    1 O3
CONECT     HO17    1 O17
END   
HET    AON             53
HETNAM     AON 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
FORMUL      AON    C19 H32 O2

RESIDUE   AOO     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   O21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      N11    3 C6   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O21    2 C2   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    AOO             32
HETSYN     AOO Atraton
HETNAM     AOO N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4
HETNAM   2 AOO -diamine
FORMUL      AOO    C9 H17 N5 O1

RESIDUE   AOP     25
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   O4   HN3
CONECT      O4     2 N3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AOP             25
HETNAM     AOP PENTYLOXYAMINO-ACETALDEHYDE
FORMUL      AOP    C7 H15 N1 O2

RESIDUE   AOR     26
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD  HNE1 HNE2
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    AOR             26
HETNAM     AOR N~2~-ACETYL-L-ORNITHINE
FORMUL      AOR    C7 H14 N2 O3

RESIDUE   AOS     24
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    AOS             24
HETNAM     AOS D-ALLOSE
FORMUL      AOS    C6 H12 O6

RESIDUE   AOV     49
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   VG
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O1G    1 VG
CONECT      O2G    2 VG  H2G1
CONECT      O3G    2 VG  H3G1
CONECT      O4G    2 VG  H4G1
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
CONECT     H2G1    1 O2G
CONECT     H3G1    1 O3G
CONECT     H4G1    1 O4G
END   
HET    AOV             49
HETNAM     AOV ADP ORTHOVANADATE
FORMUL      AOV    C10 H17 N5 O14 P2 V1

RESIDUE   AOX     51
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C4   O3   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C14  H13
CONECT      C9     4 C8   C10  C11  H14
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    3 C13  C16  O17
CONECT      C18    4 C13  H24  H25  H26
CONECT      C19    4 C10  H27  H28  H29
CONECT      O3     2 C3   H30
CONECT      O17    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 O3
END   
HET    AOX             51
HETSYN     AOX Epiandrosterone
HETNAM     AOX (3Beta,5alpha)-3-Hydroxyandrostan-17-one
FORMUL      AOX    C19 H30 O2

RESIDUE    AP     28
CONECT      N1     3 C1   HN1  HN2
CONECT      C1     3 N1   C2   C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C11
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C12
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C12
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C11
CONECT      C11    3 C3A  C1A  C12
CONECT      C12    3 C5A  C8A  C11
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    AP              28
HETNAM     AP  N-1-AMINOPYRENE
FORMUL      AP     C16 H11 N1

RESIDUE   AP0     76
CONECT      O7N    2 C7N  HO7
CONECT      C7N    4 O7N  C8N  C3N  H7
CONECT      C8N    4 C7N  H81  H82  H83
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    4 C3N  C5N  H41  H42
CONECT      C5N    3 C4N  C6N  H5
CONECT      C6N    3 C5N  N1N  H6
CONECT      C2N    3 C3N  N1N  H2
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1'
CONECT      C2D    4 C1D  O2D  C3D  H14
CONECT      O2D    2 C2D  H15
CONECT      C3D    4 C2D  O3D  C4D  H12
CONECT      O3D    2 C3D  H13
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HO2
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11 H12X
CONECT      C4B    4 C5B  O4B  C3B  H3
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H4
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H8
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H111
CONECT      N1A    2 C6A  C2A
CONECT      HO7    1 O7N
CONECT      H7     1 C7N
CONECT      H81    1 C8N
CONECT      H82    1 C8N
CONECT      H83    1 C8N
CONECT      H41    1 C4N
CONECT      H42    1 C4N
CONECT      H5     1 C5N
CONECT      H6     1 C6N
CONECT      H2     1 C2N
CONECT      H1'    1 C1D
CONECT      H14    1 C2D
CONECT      H15    1 O2D
CONECT      H12    1 C3D
CONECT      H13    1 O3D
CONECT      H4'    1 C4D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      HO2    1 O2N
CONECT      H1     1 O2A
CONECT      H11    1 C5B
CONECT     H12X    1 C5B
CONECT      H3     1 C4B
CONECT      H4     1 C1B
CONECT      H2'    1 C2B
CONECT      H8     1 O2B
CONECT      H3'    1 C3B
CONECT      H9     1 O3B
CONECT      H10    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     H111    1 C2A
END   
HET    AP0             76
HETNAM     AP0 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
FORMUL      AP0    C22 H32 N6 O14 P2

RESIDUE   AP1     97
CONECT      C1     3 C2   O43  O44
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O45
CONECT      C9     4 C8   C10  C46  H9
CONECT      C10    3 C9   C11  C47
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O17
CONECT      C13    3 C12  C14  O48
CONECT      C14    3 C13  O15  C47
CONECT      O15    2 C14  C18
CONECT      C16    4 C46 H161 H162 H163
CONECT      O17    2 C12  C20
CONECT      C18    4 O15 H181 H182 H183
CONECT      C19    4 O48 H191 H192 H193
CONECT      C20    4 O17 H201 H202 H203
CONECT      C21    4 O50 H211 H212 H213
CONECT      C22    3 C23  C25  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C35  H24
CONECT      C25    3 C22  C26  C41
CONECT      C26    4 C25  C27  O43  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  O49
CONECT      C32    3 C31  C33  O50
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    3 C24  O36  C41
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C41    3 C25  C35  H41
CONECT      C42    4 O49 H421 H422 H423
CONECT      N7     3 C2   C6   C8
CONECT      O43    2 C1   C26
CONECT      O44    1 C1
CONECT      O45    1 C8
CONECT      C46    4 C9   C16 H461 H462
CONECT      C47    3 C10  C14  H47
CONECT      O48    2 C13  C19
CONECT      O49    2 C31  C42
CONECT      O50    2 C21  C32
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
END   
HET    AP1             97
HETNAM     AP1 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHO
HETNAM   2 AP1 XY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PH
HETNAM   3 AP1 ENOXY}-ACETIC ACID
FORMUL      AP1    C38 H47 N1 O11

RESIDUE   AP2     44
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      PA     4 C3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AP2             44
HETNAM     AP2 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      AP2    C11 H17 N5 O9 P2

RESIDUE   AP3     37
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22  C9   C10
CONECT      O22    2 C21  HOM
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO
CONECT      N7     3 C3   C6   HN7
CONECT      C9     4 C21  H91  H92  H93
CONECT      C10    4 C21 H101 H102 H103
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      HOM    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO     1 O82
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AP3             37
HETNAM     AP3 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-TH
HETNAM   2 AP3 IAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AP3    C11 H19 N1 O5 S1

RESIDUE   AP4     25
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   C13
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C10  HN8
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 C4   N5   C10
CONECT      C11    4 C6   O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 N5   O12  O14
CONECT      O14    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    AP4             25
HETSYN     AP4 5,6-CYCLIC-TETRAHYDROPTERIDINE
HETNAM     AP4 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-
HETNAM   2 AP4 CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE
FORMUL      AP4    C8 H9 N5 O3

RESIDUE   AP5     86
CONECT      PA     4 O1A  O2A  O3A  O5F
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5J
CONECT      O1E    1 PE
CONECT      O2E    2 PE  HOE2
CONECT      O5F    2 PA   C5F
CONECT      C5F    4 O5F  C4F H51A H52A
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3A
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2A
CONECT      C1F    4 O4F  C2F  N9A  H1F
CONECT      N9A    3 C1F  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5J    2 PE   C5J
CONECT      C5J    4 O5J  C4J H51B H52B
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HO3B
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HO2B
CONECT      C1J    4 O4J  C2J  N9B  H1J
CONECT      N9B    3 C1J  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
xxCONECT     HOE2    1 O2E
CONECT     H51A    1 C5F
CONECT     H52A    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3A    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2A    1 O2F
CONECT      H1F    1 C1F
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5J
CONECT     H52B    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HO3B    1 O3J
CONECT      H2J    1 C2J
CONECT     HO2B    1 O2J
CONECT      H1J    1 C1J
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    AP5             86
HETNAM     AP5 BIS(ADENOSINE)-5'-PENTAPHOSPHATE
FORMUL      AP5    C20 H29 N10 O22 P5

RESIDUE   AP6     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C9
CONECT      N4     3 C4  HN41 HN42
CONECT      C9     3 C4   C10  N5
CONECT      C10    3 N1   C9   N8
CONECT      N5     3 C9   C6   HN5
CONECT      C6     4 N5   C7   C11  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C10  C7   HN8
CONECT      C11    3 C6   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C11  C15  H16
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    AP6             32
HETNAM     AP6 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
FORMUL      AP6    C12 H14 N6

RESIDUE   AP7     38
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5''  H5'
CONECT      O5'    2 C5'  P
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP3    2 P   HOP3
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    AP7             38
HETNAM     AP7 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
FORMUL      AP7    C10 H15 N5 O7 P1 1+

RESIDUE   AP8    177
CONECT      O13    1 C54
CONECT      C54    3 O13  C55  O3
CONECT      C55    4 C54  C56  N3   H55
CONECT      C56    4 C55  O14 H561 H562
CONECT      O14    2 C56  C57
CONECT      C57    4 O14 H573 H572 H571
CONECT      N3     3 C55  C59  C58
CONECT      C59    4 N3  H593 H592 H591
CONECT      C58    4 N3  H583 H582 H581
CONECT      O3     2 C54  C7
CONECT      C7     4 O3   C6   C8   H7
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C23
CONECT      C8     4 C7   C35  C9   H8
CONECT      C35    4 C8  H353 H352 H351
CONECT      C9     4 C8   O4   C10  H9
CONECT      O4     2 C9   HO4
CONECT      C10    4 C9   C36  C11  H10
CONECT      C36    4 C10 H363 H362 H361
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C13  C53
CONECT      C53    4 O5  H533 H532 H531
CONECT      C14    3 C13  C37  C15
CONECT      C37    4 C14 H373 H372 H371
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C38  C18  H17
CONECT      C38    4 C17 H383 H382 H381
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  O6   C20  H19
CONECT      O6     2 C19  C52
CONECT      C52    4 O6  H523 H522 H521
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 O2   C22  C24  H23
CONECT      C24    4 C23  C39  C25  H24
CONECT      C39    4 C24 H393 H392 H391
CONECT      C25    4 C24  O7   C26  H25
CONECT      O7     2 C25  HO7
CONECT      C26    4 C25  C40  C27  H26
CONECT      C40    4 C26 H403 H402 H401
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  O8   C30  H29
CONECT      O8     2 C29  C47
CONECT      C47    3 O8   C48  O12
CONECT      C48    4 C47  C49  N2   H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      N2     3 C48  C51  C50
CONECT      C51    4 N2  H513 H512 H511
CONECT      C50    4 N2  H503 H502 H501
CONECT      O12    1 C47
CONECT      C30    4 C29  C41  C31  H30
CONECT      C41    4 C30 H413 H412 H411
CONECT      C31    4 C30  O9   C32  H31
CONECT      O9     2 C31  C45
CONECT      C45    3 O9   O11  C46
CONECT      O11    1 C45
CONECT      C46    4 C45  H46 H462 H461
CONECT      C32    4 C31  C42  C33  H32
CONECT      C42    4 C32 H423 H422 H421
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  N1   H34
CONECT      N1     3 C34  C44  C43
CONECT      C44    4 N1  H443 H442 H441
CONECT      C43    3 N1   O10  H43
CONECT      O10    1 C43
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H573    1 C57
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H583    1 C58
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT      H7     1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H533    1 C53
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H523    1 C52
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H393    1 C39
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT      H25    1 C25
CONECT      HO7    1 O7
CONECT      H26    1 C26
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H513    1 C51
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT      H30    1 C30
CONECT     H413    1 C41
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT      H31    1 C31
CONECT      H46    1 C46
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H32    1 C32
CONECT     H423    1 C42
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT      H43    1 C43
END   
HET    AP8            177
HETSYN     AP8 APLYRONINE A
HETNAM     AP8 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,
HETNAM   2 AP8 9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[F
HETNAM   3 AP8 ORMYL(METHYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-
HETNAM   4 AP8 10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMET
HETNAM   5 AP8 HYL-2-OXOOXACYCLOTETRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O
HETNAM   6 AP8 -TRIMETHYLSERINATE
FORMUL      AP8    C59 H101 N3 O14

RESIDUE   AP9     54
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C12 H151 H152
CONECT      C12    4 C15  C13  N2   H12
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C16    4 C13 H161 H162 H163
CONECT      N2     3 C12  C2   HN2
CONECT      C2     3 N2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C9
CONECT      C9     4 N9   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   C1A  HN6
CONECT      C1A    3 N6   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  N10  C4A
CONECT      N10    3 C3A  H11 H12A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  CL1  C6A
CONECT      CL1    1 C5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      HO1    1 O1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN6    1 N6
CONECT      H2A    1 C2A
CONECT      H11    1 N10
CONECT     H12A    1 N10
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
END   
HET    AP9             54
HETSYN     AP9 AMINOPURVALANOL
HETNAM     AP9 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-
HETNAM   2 AP9 9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL
FORMUL      AP9    C19 H26 Cl1 N7 O1

RESIDUE   APA     27
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   O2   C3   H11
CONECT      O2     2 C2   H12
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C4'  N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     2 C    HN2
CONECT      HXT    1 OXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C2
CONECT      H12    1 O2
END   
HET    APA             27
HETNAM     APA (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
FORMUL      APA    C10 H12 N2 O3

RESIDUE   APB     18
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3  HN11 HN12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    APB             18
HETNAM     APB M-AMINOPHENYLBORONIC ACID
FORMUL      APB    C6 H8 B1 N1 O2

RESIDUE   APC     49
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APC             49
HETSYN     APC ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
HETNAM     APC DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
FORMUL      APC    C11 H18 N5 O12 P3

RESIDUE   APD     26
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   C5
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C5     4 CE2 H5C1 H5C2 H5C3
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      HXT    1 OXT
END   
HET    APD             26
HETNAM     APD 3-METHYLPHENYLALANINE
FORMUL      APD    C10 H13 N1 O2

RESIDUE   APE     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   NHO  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NHO    3 CA   C    HN
CONECT      C      3 NHO  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 NHO
CONECT      HXT    1 OXT
END   
HET    APE             25
HETNAM     APE (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID
FORMUL      APE    C9 H12 N2 O2

RESIDUE   APF     30
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      O2     1 C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APF             30
HETNAM     APF 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACET
HETNAM   2 APF YL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
FORMUL      APF    C12 H12 F3 N1 O2

RESIDUE   APG     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C3   O17  C13  C14
CONECT      O17    2 C12 HO17
CONECT      C13    3 C12  O14  O15
CONECT      C14    4 C12 H141 H142 H143
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO17    1 O17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HO15    1 O15
END   
HET    APG             22
HETNAM     APG ATROLACTIC ACID (2-PHENYL-LACTIC ACID)
FORMUL      APG    C9 H10 O3

RESIDUE   APH     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APH             28
HETSYN     APH D-BETA(4-AMIDINOPHENYL)-ALANINE
HETNAM     APH P-AMIDINOPHENYL-3-ALANINE
FORMUL      APH    C10 H13 N3 O2

RESIDUE   API     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N6   H6
CONECT      C7     3 C6   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      N2     3 C2  HN21 HN22
CONECT      N6     3 C6  HN61 HN62
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    API             27
HETNAM     API 2,6-DIAMINOPIMELIC ACID
FORMUL      API    C7 H14 N2 O4

RESIDUE   APJ     41
CONECT      N1     2 C9   C10
CONECT      N2     2 C9   C12
CONECT      N3     3 C10  C13  HN3
CONECT      N4     3 N5   C13  HN4
CONECT      N5     2 N4   C14
CONECT      N6     3 C9   C19  HN6
CONECT      N7     3 C22  C25  HN7
CONECT      N8     2 C21  C25
CONECT      C9     3 N1   N2   N6
CONECT      C10    3 N1   N3   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N2   C11  H12
CONECT      C13    3 N3   N4   C15
CONECT      C14    3 N5   C15  C16
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      C19    3 N6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N8   C20  C22
CONECT      C22    3 N7   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 N7   N8   H25
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HN4    1 N4
CONECT      HN7    1 N7
END   
HET    APJ             41
HETNAM     APJ N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazo
HETNAM   2 APJ l-5-yl)pyrimidine-2,4-diamine
FORMUL      APJ    C17 H16 N8

RESIDUE   APK     57
CONECT      O      1 C
CONECT      C      3 O    CA   HC
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   P    HZ
CONECT      P      4 NZ   O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HC     1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APK             57
HETNAM     APK 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOS
HETNAM   2 APK PHORYL]ADENOSINE
FORMUL      APK    C16 H26 N7 O7 P1

RESIDUE   APL     33
CONECT      CN2    4 CN1 HC21 HC22 HC23
CONECT      CN1    3 CN2  ON1  N3
CONECT      ON1    1 CN1
CONECT      N3     3 CN1  C3   HN3
CONECT      C3     4 N3   C2   C4   H3
CONECT      C2     4 C3   C1   OY   OX
CONECT      C1     4 C2   F11  F12  F13
CONECT      C4     4 C3   CP1  H41  H42
CONECT      OY     2 C2   HY
CONECT      OX     2 C2   HX
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT     HC21    1 CN2
CONECT     HC22    1 CN2
CONECT     HC23    1 CN2
CONECT      HN3    1 N3
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HY     1 OY
CONECT      HX     1 OX
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
END   
HET    APL             33
HETNAM     APL N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETA
HETNAM   2 APL MIDE
FORMUL      APL    C12 H14 F3 N1 O3

RESIDUE   APM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CF     3 CE1  NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      HXT    1 OXT
END   
HET    APM             28
HETNAM     APM M-AMIDINOPHENYL-3-ALANINE
FORMUL      APM    C10 H13 N3 O2

RESIDUE   APN     37
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    APN             37
HETNAM     APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
FORMUL      APN    C11 H16 N7 O3 1+

RESIDUE   APO     18
CONECT      C1     4 N2   C3   C6   HC1
CONECT      N2     3 C1  HN21 HN22
CONECT      C3     3 C1   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      C6     4 C1   P7  HC61 HC62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   HO8
CONECT      O9     2 P7   HO9
CONECT      O10    1 P7
CONECT      HC1    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
END   
HET    APO             18
HETNAM     APO D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID
FORMUL      APO    C3 H8 N1 O5 P1

RESIDUE   APP     25
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      C2     4 N1   C'   C3   H2
CONECT      C'     3 C2   O1   O2
CONECT      O1     1 C'
CONECT      O2     2 C'   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    APP             25
HETNAM     APP 1-ACETYL-2-CARBOXYPIPERIDINE
FORMUL      APP    C8 H13 N1 O3

RESIDUE   APQ     34
CONECT      C10    4 C11  S1  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      S1     2 C10  C9
CONECT      C9     4 S1   C2   H91  H92
CONECT      C2     3 C9   C3   C1
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N1   N2
CONECT      N1     3 C8   C7  HN11
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   N4   C1
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C2   C6   H11
CONECT      N2     3 C8  HN21 HN22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT      H51    1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    APQ             34
HETNAM     APQ 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
FORMUL      APQ    C12 H16 N4 O1 S1

RESIDUE   APR     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H'1
CONECT      C2'    4 C1'  O2'  C3'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5R1 H5R2
CONECT      O4D    2 C1D  C4D
CONECT      O1D    2 C1D HOR1
CONECT      C1D    4 O4D  O1D  C2D HR'1
CONECT      O2D    2 C2D HOR2
CONECT      C2D    4 C1D  O2D  C3D HR'2
CONECT      O3D    2 C3D HOR3
CONECT      C3D    4 C2D  O3D  C4D HR'3
CONECT      C4D    4 C5D  O4D  C3D HR'4
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H'1    1 C1'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'4    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H5R1    1 C5D
CONECT     H5R2    1 C5D
CONECT     HOR1    1 O1D
CONECT     HR'1    1 C1D
CONECT     HOR2    1 O2D
CONECT     HR'2    1 C2D
CONECT     HOR3    1 O3D
CONECT     HR'3    1 C3D
CONECT     HR'4    1 C4D
END   
HET    APR             59
HETNAM     APR ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      APR    C15 H23 N5 O14 P2

RESIDUE   APS     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    APS             25
HETNAM     APS 9-HYDROXYPROPYLADENINE, S-ISOMER
FORMUL      APS    C8 H11 N5 O1

RESIDUE   APT     36
CONECT      C8     4 C13  N4   H82  H81
CONECT      N9     2 C9   C14
CONECT      C9     3 N9   N3   C12
CONECT      N3     3 C9   C10  H3
CONECT      C10    3 N3   N2   N1
CONECT      N2     3 C10  H21  H22
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   O6   C12
CONECT      O6     2 C11  HO6
CONECT      C12    3 C9   C11  N7
CONECT      N7     2 C12  C13
CONECT      C13    3 C8   N7   C14
CONECT      C14    3 N9   C13  H9
CONECT      N4     3 C8   C6   HN4
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N4   C1   C5
CONECT      C7     3 C3   O2   O3
CONECT      O2     2 C7   HO2
CONECT      O3     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      HO6    1 O6
CONECT      H9     1 C14
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    APT             36
HETSYN     APT PTERIC ACID
HETNAM     APT 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PT
HETNAM   2 APT ERIDIN-1-IUM
FORMUL      APT    C14 H13 N6 O3 1+

RESIDUE   APU     68
CONECT      PA     4 O1A  O2A  O3B  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 C5B HO5A
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 PA   C3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  PU
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 C4D  O5D H51U H52U
CONECT      PU     4 O3D  O1X  O2X  O3X
CONECT      O1X    1 PU
CONECT      O2X    2 PU  HO2U
CONECT      O3X    2 PU  HO3U
xxCONECT     HOA2    1 O2A
CONECT     HO5A    1 O5B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     H51U    1 C5D
CONECT     H52U    1 C5D
xxCONECT     HO2U    1 O2X
xxCONECT     HO3U    1 O3X
END   
HET    APU             68
HETNAM     APU ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
FORMUL      APU    C19 H25 N7 O15 P2

RESIDUE   APV     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  N29  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C16  C30
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  H32
CONECT      C33    4 C32  O32 H331 H332
CONECT      O42    1 C31
CONECT      O32    2 C33  HA
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H16    1 C16
CONECT      H20    1 O20
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HA     1 O32
CONECT      H43    1 O43
END   
HET    APV             43
HETSYN     APV ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
HETNAM     APV 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-
HETNAM   2 APV OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACI
HETNAM   3 APV D
FORMUL      APV    C13 H19 N3 O7 S1

RESIDUE   APW     42
CONECT      MG     2 O2A  O2B
CONECT      O2A    2 MG   PA
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  N3B
CONECT      O1B    1 PB
CONECT      O2B    2 MG   PB
CONECT      N3B    3 PB  H3B1 H3B2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H3B1    1 N3B
CONECT     H3B2    1 N3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    APW             42
HETSYN     APW MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
HETNAM     APW {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(H
HETNAM   2 APW YDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM
FORMUL      APW    C10 H14 Mg1 N6 O9 P2

RESIDUE   APX     69
CONECT      PM     4 O6M  O7M  O3N  O5M
CONECT      O6M    1 PM
CONECT      O7M    2 PM  HOM7
CONECT      O3N    2 PM   PA
CONECT      O5M    2 PM   C5M
CONECT      C5M    4 O5M  C4M H5M2 H5M1
CONECT      C4M    4 C5M  O4M  C3M  H4M
CONECT      O4M    2 C4M  C1M
CONECT      C3M    4 C4M  O3M  C2M  H3M
CONECT      O3M    2 C3M H3O1
CONECT      C2M    4 C3M  O2M  C1M  H2M
CONECT      O2M    2 C2M H2O1
CONECT      C1M    4 O4M  C2M  O1N  H1M
CONECT      O1N    2 C1M  H1N
CONECT      PA     4 O3N  O6B  O7B  O5B
CONECT      O6B    1 PA
CONECT      O7B    2 PA  HOB7
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B2 H5B1
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B H3O2
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    4 C4A  C2A  H3A HN3A
CONECT      C2A    4 N3A  N1A HC2A  H2A
CONECT      N1A    3 C2A  C6A  H1A
CONECT      C6A    4 N1A  C5A  N6A HC6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A H6A2 H6A1
CONECT      P2     4 O2B  OP1  OP2  OP3
CONECT      OP1    1 P2
CONECT      OP2    2 P2  HOP2
CONECT      OP3    2 P2  HOP3
CONECT     HC2A    1 C2A
xxCONECT     HOM7    1 O7M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H4M    1 C4M
CONECT      H3M    1 C3M
CONECT     H3O1    1 O3M
CONECT      H2M    1 C2M
CONECT     H2O1    1 O2M
CONECT      H1M    1 C1M
CONECT      H1N    1 O1N
xxCONECT     HOB7    1 O7B
CONECT     H5B2    1 C5B
CONECT     H5B1    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H3O2    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H3A    1 N3A
CONECT     HN3A    1 N3A
CONECT      H2A    1 C2A
CONECT      H1A    1 N1A
CONECT     HC6A    1 C6A
CONECT      H8A    1 C8A
CONECT     H6A2    1 N6A
CONECT     H6A1    1 N6A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    APX             69
HETNAM     APX 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
FORMUL      APX    C15 H29 N5 O17 P3 1+

RESIDUE   APY     16
CONECT      N      3 CM   HN1  HN2
CONECT      CM     4 N    C2   HM1  HM2
CONECT      C2     3 CM   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    APY             16
HETNAM     APY 2-AMINOMETHYL-PYRIDINE
FORMUL      APY    C6 H8 N2

RESIDUE   APZ     20
CONECT      N10    3 C5   N7   H10
CONECT      C5     3 N10  O11  C2
CONECT      O11    1 C5
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C12  H6
CONECT      C12    3 C6   C9   H12
CONECT      C9     3 C12  C4   N13
CONECT      C4     3 C9   C1   H4
CONECT      C1     3 C2   C4   C3
CONECT      C3     3 C1   O8   N7
CONECT      O8     1 C3
CONECT      N7     3 N10  C3   H7
CONECT      N13    3 C9  H131 H132
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    APZ             20
HETNAM     APZ 4-AMINOPHTHALHYDRAZIDE
FORMUL      APZ    C8 H7 N3 O2

RESIDUE   AQ2     55
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C04  H02
CONECT      C03    4 C02 H031 H032 H033
CONECT      C04    3 C02  C05  N02
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C10
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  N01  H09
CONECT      N01    2 C09  C10
CONECT      C10    3 C06  N01  N02
CONECT      N02    3 C04  C10  HA
CONECT      C11    3 C07  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S01
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S01    4 C14  O01  O02  N1
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N1     3 S01  C17  H1
CONECT      C17    4 N1   C18  C1   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  S   H191 H192
CONECT      S      4 C19  O03  O1   C20
CONECT      O03    1 S
CONECT      O1     1 S
CONECT      C20    4 S    C1  H201 H202
CONECT      C1     4 C17  C20 H11C H12C
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H05    1 C05
CONECT      HA     1 N02
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    AQ2             55
HETNAM     AQ2 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-met
HETNAM   2 AQ2 hylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonam
HETNAM   3 AQ2 ide
FORMUL      AQ2    C21 H25 N3 O4 S2

RESIDUE   AQ4     52
CONECT      C1     2 C2   H1
CONECT      C2     2 C1   C3
CONECT      C3     3 C2   C4   C22
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   N1   C20
CONECT      N1     3 C5   C6   H3
CONECT      C6     3 N1   C7   N3
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   O1   C13
CONECT      O1     2 C9   C10
CONECT      C10    4 O1   C11  H5   H6
CONECT      C11    4 C10  O2   H7   H8
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   H9   H10  H11
CONECT      C13    3 C9   O3   C17
CONECT      O3     2 C13  C14
CONECT      C14    4 O3   C15  H12  H13
CONECT      C15    4 C14  O4   H14  H15
CONECT      O4     2 C15  C16
CONECT      C16    4 O4   H16  H17  H18
CONECT      C17    3 C13  C18  H19
CONECT      C18    3 C7   C17  N2
CONECT      N2     2 C18  C19
CONECT      C19    3 N2   N3   H20
CONECT      N3     2 C6   C19
CONECT      C20    3 C5   C21  H21
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C3   C21  H23
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 N1
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 C22
END   
HET    AQ4             52
HETSYN     AQ4 ERLOTINIB
HETNAM     AQ4 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLP
HETNAM   2 AQ4 HENYL)AMINE
FORMUL      AQ4    C22 H23 N3 O4

RESIDUE   AQA     20
CONECT      O6A    1 C6
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    2 C6   H6B
CONECT      C5     3 C6   O5   C4
CONECT      O5     2 C5   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HB
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HA
CONECT      H6B    1 O6B
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      HA     1 O1
END   
HET    AQA             20
HETNAM     AQA 4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONIC ACID
FORMUL      AQA    C6 H8 O6

RESIDUE   AQB     86
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAR
CONECT      C5     3 C4   C6   CAU
CONECT      C6     3 N1   C5   NBE
CONECT      CAA    4 NBR  HAA HAAA HAAB
CONECT      CAB    4 NBR  HAB HABA HABB
CONECT      CAC    4 CBT  HAC HACA HACB
CONECT      CAD    4 CBT  HAD HADA HADB
CONECT      CAE    4 CBT  HAE HAEA HAEB
CONECT      NAF    3 CBH HNAF HNAA
CONECT      OAG    1 CBF
CONECT      OAH    1 CBG
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CBH  HAJ
CONECT      CAK    3 CAI  CBL  HAK
CONECT      CAL    3 CAN  CBI  HAL
CONECT      CAM    3 CAO  CBI  HAM
CONECT      CAN    3 CAL  CBJ  HAN
CONECT      CAO    3 CAM  CBJ  HAO
CONECT      CAP    3 CAR  CBK  HAP
CONECT      CAR    3 C4   CAP  HAR
CONECT      CAS    3 CBH  CBL  HAS
CONECT      CAT    3 CBM  CBN  HAT
CONECT      CAU    3 C5   CBK  HAU
CONECT      CAV    4 CAW  CAX  HAV HAVA
CONECT      CAW    4 CAV  CBF  HAW HAWA
CONECT      CAX    4 CAV  NBR  HAX HAXA
CONECT      NBA    2 CBM  NBS
CONECT      NBB    3 CBF  CBK HNBB
CONECT      NBC    3 CBG  CBI HNBC
CONECT      NBD    3 CBG  CBN HNBD
CONECT      NBE    3 C6   CBJ HNBE
CONECT      CBF    3 OAG  CAW  NBB
CONECT      CBG    3 OAH  NBC  NBD
CONECT      CBH    3 NAF  CAJ  CAS
CONECT      CBI    3 CAL  CAM  NBC
CONECT      CBJ    3 CAN  CAO  NBE
CONECT      CBK    3 CAP  CAU  NBB
CONECT      CBL    3 CAK  CAS  NBS
CONECT      CBM    3 CAT  NBA  CBT
CONECT      CBN    3 CAT  NBD  NBS
CONECT      NBR    3 CAA  CAB  CAX
CONECT      NBS    3 NBA  CBL  CBN
CONECT      CBT    4 CAC  CAD  CAE  CBM
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HNBB    1 NBB
CONECT     HNBC    1 NBC
CONECT     HNBE    1 NBE
CONECT     HNBD    1 NBD
END   
HET    AQB             86
HETNAM     AQB N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5
HETNAM   2 AQB -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(di
HETNAM   3 AQB methylamino)butanamide
FORMUL      AQB    C34 H40 N10 O2

RESIDUE   AQC     28
CONECT      C4A    3 C1A  C10  C4
CONECT      C1A    3 C4A  C9   C1
CONECT      C9     3 C1A  C8A  O9
CONECT      C8A    3 C9   C5A  C8
CONECT      C5A    3 C8A  C10  C5
CONECT      C10    3 C4A  C5A  O10
CONECT      C4     3 C4A  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C1L
CONECT      C1     3 C1A  C2   H1
CONECT      C8     3 C8A  C7   H8
CONECT      C5     3 C5A  C6   H5
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C1L    3 C2   N2'  O1L
CONECT      N2'    3 C1L HN2' HN2A
CONECT      O9     1 C9
CONECT      O10    1 C10
CONECT      O1L    1 C1L
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
END   
HET    AQC             28
HETNAM     AQC 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
FORMUL      AQC    C15 H9 N1 O3

RESIDUE   AQM     92
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAQ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NBG
CONECT      CAA    4 NBT  HAA HAAA HAAB
CONECT      CAB    4 CBW  HAB HABA HABB
CONECT      CAC    4 CBW  HAC HACA HACB
CONECT      CAD    4 CBW  HAD HADA HADB
CONECT      NAE    3 CBJ HNAE HNAA
CONECT      OAF    1 CBH
CONECT      OAG    1 CBI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CBJ  HAI
CONECT      CAJ    3 CAH  CBN  HAJ
CONECT      CAK    3 CAM  CBK  HAK
CONECT      CAL    3 CAN  CBK  HAL
CONECT      CAM    3 CAK  CBL  HAM
CONECT      CAN    3 CAL  CBL  HAN
CONECT      CAO    3 CAQ  CBM  HAO
CONECT      CAQ    3 C4   CAO  HAQ
CONECT      CAR    3 CBJ  CBN  HAR
CONECT      CAS    3 CBO  CBP  HAS
CONECT      CAT    3 C5   CBM  HAT
CONECT      CAU    4 CAV  CBH  HAU HAUA
CONECT      CAV    4 CAU  NBU  HAV HAVA
CONECT      CAW    4 CAY  NBT  HAW HAWA
CONECT      CAX    4 CAZ  NBT  HAX HAXA
CONECT      CAY    4 CAW  NBU  HAY HAYA
CONECT      CAZ    4 CAX  NBU  HAZ HAZA
CONECT      NBC    2 CBO  NBV
CONECT      NBD    3 CBH  CBM HNBD
CONECT      NBE    3 CBI  CBK HNBE
CONECT      NBF    3 CBI  CBP HNBF
CONECT      NBG    3 C6   CBL HNBG
CONECT      CBH    3 OAF  CAU  NBD
CONECT      CBI    3 OAG  NBE  NBF
CONECT      CBJ    3 NAE  CAI  CAR
CONECT      CBK    3 CAK  CAL  NBE
CONECT      CBL    3 CAM  CAN  NBG
CONECT      CBM    3 CAO  CAT  NBD
CONECT      CBN    3 CAJ  CAR  NBV
CONECT      CBO    3 CAS  NBC  CBW
CONECT      CBP    3 CAS  NBF  NBV
CONECT      NBT    3 CAA  CAW  CAX
CONECT      NBU    3 CAV  CAY  CAZ
CONECT      NBV    3 NBC  CBN  CBP
CONECT      CBW    4 CAB  CAC  CAD  CBO
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT     HNBG    1 NBG
CONECT     HNBF    1 NBF
END   
HET    AQM             92
HETNAM     AQM N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5
HETNAM   2 AQM -yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-
HETNAM   3 AQM methylpiperazin-1-yl)propanamide
FORMUL      AQM    C36 H43 N11 O2

RESIDUE   AQN     28
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C13  S15
CONECT      S15    4 C14  OS1  OS2  OS3
CONECT      OS1    1 S15
CONECT      OS2    1 S15
CONECT      OS3    2 S15 HOS3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HOS3    1 OS3
END   
HET    AQN             28
HETNAM     AQN 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
FORMUL      AQN    C14 H8 O5 S1

RESIDUE   AQO     19
CONECT      C1     3 C2   C12  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   N5   C11
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6   H71  H72
CONECT      N8     3 C6   C9   H8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    3 C1   C11  H12
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 N8
CONECT      H12    1 C12
END   
HET    AQO             19
HETNAM     AQO 2-AMINOQUINAZOLIN-4(3H)-ONE
FORMUL      AQO    C8 H7 N3 O1

RESIDUE   AQP     52
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C6   C4   N7
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    2 PB   H2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    2 PG   H2G
CONECT      O1G    1 PG
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O2D  O1D  O3D
CONECT      O2D    2 PD   H2D
CONECT      O1D    2 PD   H1D
CONECT      O3D    1 PD
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  H3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H2G    1 O2G
xxCONECT      H2D    1 O2D
xxCONECT      H1D    1 O1D
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
END   
HET    AQP             52
HETNAM     AQP ADENOSINE-5'-TETRAPHOSPHATE
FORMUL      AQP    C10 H17 N5 O16 P4

RESIDUE   AQS     53
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C16  H9
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      S1     4 C3   O1S  O2S  N1
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N1     3 S1   C1A  C1B
CONECT      C1A    4 N1   C2A HA11 HA12
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  N3A HA31 HA32
CONECT      N3A    4 C3A HNA1 HNA2 HNA3
CONECT      C1B    4 N1   C2B HB11 HB12
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  N3B HB31 HB32
CONECT      N3B    4 C3B HNB1 HNB2 HNB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HA11    1 C1A
CONECT     HA12    1 C1A
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HNA1    1 N3A
CONECT     HNA2    1 N3A
CONECT     HNA3    1 N3A
CONECT     HB11    1 C1B
CONECT     HB12    1 C1B
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HNB1    1 N3B
CONECT     HNB2    1 N3B
CONECT     HNB3    1 N3B
END   
HET    AQS             53
HETNAM     AQS N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
FORMUL      AQS    C20 H25 N3 O4 S1 2+

RESIDUE   AQU     65
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAP
CONECT      C5     3 C4   C6   CAQ
CONECT      C6     3 N1   C5   NAY
CONECT      CAA    4 CBK  HAA HAAA HAAB
CONECT      CAB    4 CBK  HAB HABA HABB
CONECT      CAC    4 CBK  HAC HACA HACB
CONECT      NAD    3 CBA HNAD HNAA
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAG  CAP  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAH  CBD  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAO  CBB  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    3 CAM  CBC  HAO
CONECT      CAP    3 C4   CAF  HAP
CONECT      CAQ    3 C5   CAG  HAQ
CONECT      CAR    3 CBA  CBD  HAR
CONECT      CAS    3 CBE  CBF  HAS
CONECT      NAV    2 CBE  NBJ
CONECT      NAW    3 CAZ  CBB HNAW
CONECT      NAX    3 CAZ  CBF HNAX
CONECT      NAY    3 C6   CBC HNAY
CONECT      CAZ    3 OAE  NAW  NAX
CONECT      CBA    3 NAD  CAJ  CAR
CONECT      CBB    3 CAL  CAM  NAW
CONECT      CBC    3 CAN  CAO  NAY
CONECT      CBD    3 CAK  CAR  NBJ
CONECT      CBE    3 CAS  NAV  CBK
CONECT      CBF    3 CAS  NAX  NBJ
CONECT      NBJ    3 NAV  CBD  CBF
CONECT      CBK    4 CAA  CAB  CAC  CBE
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAX    1 NAX
CONECT     HNAW    1 NAW
CONECT     HNAY    1 NAY
END   
HET    AQU             65
HETNAM     AQU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4
HETNAM   2 AQU -(quinazolin-4-ylamino)phenyl]urea
FORMUL      AQU    C28 H28 N8 O1

RESIDUE   AQZ     80
CONECT      C1     4 O2   H11 H12A  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C35
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C33
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C24  C28
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 N23  C27 H281 H282
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C3   C34  O36
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C40  C43
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N39  C42 H431 H432
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
END   
HET    AQZ             80
HETNAM     AQZ N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-
HETNAM   2 AQZ 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINA
HETNAM   3 AQZ MIDE
FORMUL      AQZ    C32 H37 N7 O4

RESIDUE    AR      1
END   
HET    AR               1
HETNAM     AR  ARGON
FORMUL      AR     Ar1

RESIDUE   AR0     47
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C7   H24
CONECT      O1     2 C2   H25
CONECT      C3     4 C1   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   N2   H7   H8
CONECT      N2     3 C5   C6   H9
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6   H10  H11
CONECT      N4     3 C6   H12  H13
CONECT      C7     4 C2   N5   H14  H15
CONECT      N5     3 C7   C8   C12
CONECT      C8     3 N5   C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 N5   C11  H19
CONECT      C13    4 C10  C    H20  H21
CONECT      C      3 C13  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N2
CONECT      H10    1 N3
CONECT      H11    1 N3
CONECT      H12    1 N4
CONECT      H13    1 N4
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      HXT    1 OXT
CONECT      H2     1 N
CONECT      H24    1 C2
CONECT      H25    1 O1
END   
HET    AR0             47
HETNAM     AR0 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymet
HETNAM   2 AR0 hyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hex
HETNAM   3 AR0 itol
FORMUL      AR0    C14 H25 N5 O3 2+

RESIDUE   AR1     63
CONECT      CA     3 OA   N1   HA
CONECT      OA     1 CA
CONECT      N1     3 CA   C11  HN1
CONECT      C11    3 N1   N21  C51
CONECT      N21    2 C11  C31
CONECT      C31    3 N21  N41  C1
CONECT      N41    3 C31  CN1  C51
CONECT      CN1    4 N41 HN11 HN12 HN13
CONECT      C51    3 C11  N41  H51
CONECT      C1     3 C31  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C12  HN2
CONECT      C12    3 N2   N22  C52
CONECT      N22    2 C12  C32
CONECT      C32    3 N22  N42  C2
CONECT      N42    3 C32  CN2  C52
CONECT      CN2    4 N42 HN21 HN22 HN23
CONECT      C52    3 C12  N42  H52
CONECT      C2     3 C32  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C13  HN3
CONECT      C13    3 N3   N23  C53
CONECT      N23    2 C13  C33
CONECT      C33    3 N23  N43  C3
CONECT      N43    3 C33  CN3  C53
CONECT      CN3    4 N43 HN31 HN32 HN33
CONECT      C53    3 C13  N43  H53
CONECT      C3     3 C33  O3   NT
CONECT      O3     1 C3
CONECT      NT     3 C3   C1T  HT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      N3T    4 C2T  CNT  CMT  HNT
CONECT      CNT    4 N3T HNT1 HNT2 HNT3
CONECT      CMT    4 N3T HMT1 HMT2 HMT3
CONECT      HA     1 CA
CONECT      HN1    1 N1
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT      H51    1 C51
CONECT      HN2    1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT      H52    1 C52
CONECT      HN3    1 N3
CONECT     HN31    1 CN3
CONECT     HN32    1 CN3
CONECT     HN33    1 CN3
CONECT      H53    1 C53
CONECT      HT     1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT      HNT    1 N3T
CONECT     HNT1    1 CNT
CONECT     HNT2    1 CNT
CONECT     HNT3    1 CNT
CONECT     HMT1    1 CMT
CONECT     HMT2    1 CMT
CONECT     HMT3    1 CMT
END   
HET    AR1             63
HETSYN     AR1 TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144
HETNAM     AR1 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARB
HETNAM   2 AR1 ONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1
HETNAM   3 AR1 -METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL
HETNAM   4 AR1 -AMMONIUM
FORMUL      AR1    C20 H28 N11 O4 1+

RESIDUE   AR2     40
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N5     2 C5   C61
CONECT      S5     2 C5   C62
CONECT      C5     3 N5   S5   C
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  C1
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C1     3 C64  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1  HO21
CONECT      O      1 C
CONECT      C      3 CA   C5   O
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     HO21    1 O2
END   
HET    AR2             40
HETNAM     AR2 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
FORMUL      AR2    C14 H17 N5 O3 S1

RESIDUE   AR3     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O1   C3'  H2'
CONECT      O1     2 C2'  HO1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      HO1    1 O1
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    AR3             30
HETSYN     AR3 1-BETA-D-ARABINOFURANOSYLCYTOSINE; ARA-C
HETNAM     AR3 CYTARABINE
FORMUL      AR3    C9 H13 N3 O5

RESIDUE   AR4     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   C1'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 OE2  O4'  C2'  H1'
CONECT      C2'    4 C1'  F2'  C3'  O2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3'1
CONECT      OXT    2 C    HO
CONECT      O2'    2 C2' HO2'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     H3'1    1 O3'
CONECT     HO2'    1 O2'
CONECT      HO     1 OXT
END   
HET    AR4             36
HETSYN     AR4 MODIFIED RIBOSYLATED GLUTAMYL ESTER
HETNAM     AR4 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxida
HETNAM   2 AR4 nyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid
FORMUL      AR4    C10 H16 F1 N1 O8

RESIDUE   AR6     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA   H1A
CONECT      O1B    2 PB   H1B
CONECT      C1D    4 O1D  C2D  O4D  H1D
CONECT      O1D    2 C1D  HD1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
CONECT      HD1    1 O1D
END   
HET    AR6             59
HETNAM     AR6 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL
HETNAM   2 AR6 AN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROX
HETNAM   3 AR6 YOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
FORMUL      AR6    C15 H23 N5 O14 P2

RESIDUE   AR7     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    OXT  HF
CONECT      O      2 C    H1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HN11 HN12
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HF     1 C
CONECT      H1     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HN11    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HXT    1 OXT
CONECT     HN12    1 NH1
END   
HET    AR7             29
HETNAM     AR7 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methanimi
HETNAM   2 AR7 nium
FORMUL      AR7    C6 H17 N4 O2 1+

RESIDUE   AR8    124
CONECT      OAA    2 CBZ  HAA
CONECT      CBZ    3 OAA  OAG  CBH
CONECT      OAG    1 CBZ
CONECT      CBH    4 CBZ  CBJ HBH1 HBH2
CONECT      CBJ    4 CBH  CCI HBJ1 HBJ2
CONECT      CCI    4 CBJ  CCB  NBQ  HCI
CONECT      CCB    3 CCI  OAI  OAC
CONECT      OAI    1 CCB
CONECT      OAC    2 CCB  HAC
CONECT      NBQ    3 CCI  CCC  HBQ
CONECT      CCC    3 NBQ  OAD  N
CONECT      OAD    1 CCC
CONECT      N      3 CCC  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBK HAQ1 HAQ2
CONECT      CBK    4 CAQ  NCJ HBK1 HBK2
CONECT      NCJ    3 CBK  CAO  NBN
CONECT      CAO    3 NCJ  CCD  HAO
CONECT      NBN    2 NCJ  NBM
CONECT      NBM    2 NBN  CCD
CONECT      CCD    3 CAO  NBM  CBL
CONECT      CBL    4 CCD  OBY HBL1 HBL2
CONECT      OBY    2 CBL  CBG
CONECT      CBG    4 OBY  CBF HBG1 HBG2
CONECT      CBF    4 CBG  OBX HBF1 HBF2
CONECT      OBX    2 CBF  CBE
CONECT      CBE    4 OBX  CBD HBE1 HBE2
CONECT      CBD    4 CBE  OBW HBD1 HBD2
CONECT      OBW    2 CBD  CBC
CONECT      CBC    4 OBW  CBB HBC1 HBC2
CONECT      CBB    4 CBC  OBV HBB1 HBB2
CONECT      OBV    2 CBB  CBA
CONECT      CBA    4 OBV  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  OBU HAZ1 HAZ2
CONECT      OBU    2 CAZ  CAY
CONECT      CAY    4 OBU  CAX HAY1 HAY2
CONECT      CAX    4 CAY  OBT HAX1 HAX2
CONECT      OBT    2 CAX  CAW
CONECT      CAW    4 OBT  CAV HAW1 HAW2
CONECT      CAV    4 CAW  OBS HAV1 HAV2
CONECT      OBS    2 CAV  CAU
CONECT      CAU    4 OBS  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBR HAT1 HAT2
CONECT      OBR    2 CAT  CAS
CONECT      CAS    4 OBR  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBO HAR1 HAR2
CONECT      NBO    3 CAR  CCF  HBO
CONECT      CCF    3 NBO  CAM  CCG
CONECT      CAM    3 CCF  CAL  HAM
CONECT      CAL    3 CAM  CCE  HAL
CONECT      CCE    3 CAL  NCK  CAN
CONECT      NCK    3 CCE  OAJ  OAE
CONECT      OAJ    2 NCK  HAJ
CONECT      OAE    1 NCK
CONECT      CAN    3 CCE  CCG  HAN
CONECT      CCG    3 CCF  CAN  NCL
CONECT      NCL    3 CCG  OAK  OAF
CONECT      OAK    2 NCL  HAK
CONECT      OAF    1 NCL
CONECT      HAA    1 OAA
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT      HCI    1 CCI
CONECT      HBQ    1 NBQ
CONECT      HAC    1 OAC
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT      HAO    1 CAO
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBO    1 NBO
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
END   
HET    AR8            124
HETNAM     AR8 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}
HETNAM   2 AR8 AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,
HETNAM   3 AR8 2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC
HETNAM   4 AR8  ACID
FORMUL      AR8    C37 H60 N8 O19 2+

RESIDUE   AR9     76
CONECT      N1     3 C3   C36  HN1
CONECT      C3     4 N1   C5   C47  H3
CONECT      C5     4 C3   C8   H5   H5A
CONECT      C8     4 C5   C10  C43  H8
CONECT      C10    4 C8   C13  H10 H10A
CONECT      C13    4 C10  C16  H13 H13A
CONECT      C16    4 C13  C19  H16 H16A
CONECT      C19    4 C16  C22  H19 H19A
CONECT      C22    4 C19  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    3 C28  N32  O42
CONECT      N32    3 C31  C34 HN32
CONECT      C34    4 N32  C36  C38  H34
CONECT      C36    3 N1   C34  O37
CONECT      O37    1 C36
CONECT      C38    4 C34  H38 H38A H38B
CONECT      O42    1 C31
CONECT      C43    4 C8   H43 H43A H43B
CONECT      C47    4 C3   O49  C51  H47
CONECT      O49    2 C47 HO49
CONECT      C51    4 C47  C54  H51 H51A
CONECT      C54    4 C51  C56  C60  H54
CONECT      C56    4 C54  H56 H56A H56B
CONECT      C60    3 C54  O61  N62
CONECT      O61    1 C60
CONECT      N62    3 C60  C64 HN62
CONECT      C64    4 N62  C67  H64 H64A
CONECT      C67    4 C64  C70  H67 H67A
CONECT      C70    4 C67  C73  H70 H70A
CONECT      C73    4 C70  H73 H73A H73B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H47    1 C47
CONECT     HO49    1 O49
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT     HN62    1 N62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT     H73B    1 C73
END   
HET    AR9             76
HETSYN     AR9 (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1
HETSYN   2 AR9 ,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyrami
HETSYN   3 AR9 de
HETNAM     AR9 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1
HETNAM   2 AR9 ,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanam
HETNAM   3 AR9 ide
FORMUL      AR9    C24 H45 N3 O4

RESIDUE   ARA     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARA             20
HETNAM     ARA ALPHA-L-ARABINOSE
FORMUL      ARA    C5 H10 O5

RESIDUE   ARB     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    ARB             20
HETNAM     ARB BETA-L-ARABINOSE
FORMUL      ARB    C5 H10 O5

RESIDUE   ARC     63
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    ARC             63
HETNAM     ARC 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
FORMUL      ARC    C20 H42 O1

RESIDUE   ARD    150
CONECT      O1     2 C1   C33
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C42  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C42    4 C10 H421 H422 H423
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C49  C16  H15
CONECT      C49    3 C15  C54  S1
CONECT      C16    3 C15  C43  C17
CONECT      C43    4 C16 H431 H432 H433
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C44  C23  H22
CONECT      C44    4 C22 H441 H442 H443
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C45  C25  H24
CONECT      C45    4 C24 H451 H452 H453
CONECT      C25    3 C24  O8   C26
CONECT      O8     1 C25
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C26  C50
CONECT      C50    4 O9  H501 H502 H503
CONECT      C27    4 C26  O10  C28  H27
CONECT      O10    2 C27  HO1
CONECT      C28    3 C27  C46  C29
CONECT      C46    4 C28 H461 H462 H463
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C47  C31  H30
CONECT      C47    4 C30 H471 H472 H473
CONECT      C31    3 C30  O11  C32
CONECT      O11    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O1   C32  C34  H33
CONECT      C34    4 C33  C48  C35  H34
CONECT      C48    4 C34 H481 H482 H483
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  O12  C39  H38
CONECT      O12    2 C38  C51
CONECT      C51    4 O12 H511 H512 H513
CONECT      C39    4 C38  O13  C40  H39
CONECT      O13    2 C39  HO'
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      C52    3 C53  C55  S1
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C49  C53  H54
CONECT      C55    4 C52 H551 H552 H553
CONECT      S1     2 C49  C52
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H26    1 C26
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H27    1 C27
CONECT      HO1    1 O10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H39    1 C39
CONECT      HO'    1 O13
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    ARD            150
HETSYN     ARD RAPAMYCIN IMMUNOSUPPRESSANT DRUG
HETNAM     ARD C15-(R)-METHYLTHIENYL RAPAMYCIN
FORMUL      ARD    C55 H81 N1 O12 S1

RESIDUE   ARE    108
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  H9
CONECT      O3A    2 C3A  H8
CONECT      O4A    2 C4A  H7
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 C2B  O5B  O4H  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H11
CONECT      O3B    2 C3B  H10
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 C2C  O5C  O4G  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      O2C    2 C2C  H4
CONECT      O3C    2 C3C  H5
CONECT      O5C    2 C1C  C5C
CONECT      N4C    3 C4C  C1H  H6
CONECT      C1H    4 N4C  C2H  C6H  H1H
CONECT      C2H    4 C1H  C3H  O2H  H2H
CONECT      C3H    4 C2H  C4H  O3H  H3H
CONECT      C4H    4 C3H  C5H  O4H  H4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    4 C5H  O7H H7H1 H7H2
CONECT      O2H    2 C2H  H13
CONECT      O3H    2 C3H  H12
CONECT      O4H    2 C1B  C4H
CONECT      O7H    2 C7H  H7H
CONECT      C1G    4 C2G  O1G  O5G  H1G
CONECT      C2G    4 C1G  C3G  O2G  H2G
CONECT      C3G    4 C2G  C4G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O1G    2 C1G  H3
CONECT      O2G    2 C2G  H2
CONECT      O3G    2 C3G  H1
CONECT      O4G    2 C1C  C4G
CONECT      O5G    2 C1G  C5G
CONECT      O6G    2 C6G  H6G
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H9     1 O2A
CONECT      H8     1 O3A
CONECT      H7     1 O4A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H11    1 O2B
CONECT      H10    1 O3B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT      H4     1 O2C
CONECT      H5     1 O3C
CONECT      H6     1 N4C
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      H4H    1 C4H
CONECT      H6H    1 C6H
CONECT     H7H1    1 C7H
CONECT     H7H2    1 C7H
CONECT      H13    1 O2H
CONECT      H12    1 O3H
CONECT      H7H    1 O7H
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H3     1 O1G
CONECT      H2     1 O2G
CONECT      H1     1 O3G
CONECT      H6G    1 O6G
END   
HET    ARE            108
HETSYN     ARE 4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL
HETSYN   2 ARE )OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL
HETSYN   3 ARE ]AMINO}HEXOPYRANOSYL)HEXOPYRANOSE
HETNAM     ARE ACARBOSE DERIVED PENTASACCHARIDE
FORMUL      ARE    C31 H53 N1 O23

RESIDUE   ARF      6
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    H
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
END   
HET    ARF              6
HETNAM     ARF FORMAMIDE
FORMUL      ARF    C1 H3 N1 O1

RESIDUE   ARG     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARG             27
HETNAM     ARG ARGININE
FORMUL      ARG    C6 H15 N4 O2 1+

RESIDUE   ARH     42
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   N12
CONECT      N7     3 C3   C8   C25
CONECT      C8     3 N7   C9   C32
CONECT      C9     3 C4   C8   C33
CONECT      O10    1 C5
CONECT      O11    1 C2
CONECT      N12    3 C6   C13  C14
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 N12  C13  C17 HC41
CONECT      C17    4 C14 H171 H172 H173
CONECT      C25    4 N7  H251 H252 H253
CONECT      C32    3 C8   C38  C42
CONECT      C33    4 C9   O34 H331 H332
CONECT      O34    2 C33 HO43
CONECT      C38    3 C32  C39 HC83
CONECT      C39    3 C38  C40 HC93
CONECT      C40    3 C39  C41 HC04
CONECT      C41    3 C40  C42 HC14
CONECT      C42    3 C32  C41 HC24
CONECT      HC1    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC41    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HO43    1 O34
CONECT     HC83    1 C38
CONECT     HC93    1 C39
CONECT     HC04    1 C40
CONECT     HC14    1 C41
CONECT     HC24    1 C42
END   
HET    ARH             42
HETSYN     ARH ARH019
HETNAM     ARH 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-
HETNAM   2 ARH PHENYL-1H-INDOLE-4,7-DIONE
FORMUL      ARH    C19 H18 N2 O3

RESIDUE   ARI     26
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ARI             26
HETNAM     ARI [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
FORMUL      ARI    C8 H14 O4

RESIDUE   ARJ     32
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3D  C1'  H2'
CONECT      C3D    3 C2'  O3D  C4'
CONECT      O3D    1 C3D
CONECT      C4'    4 C3D  C6'  C5'  H4'
CONECT      C6'    4 C4'  O6'  H6' H6A'
CONECT      O6'    2 C6' HO6'
CONECT      C5'    4 C4'  C1'  H5' H5A'
CONECT      C1'    4 C2'  C5'  N9   H1'
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H6A'    1 C6'
CONECT     HO6'    1 O6'
CONECT      H5'    1 C5'
CONECT     H5A'    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    ARJ             32
HETSYN     ARJ 3'-keto-aristeromycin
HETNAM     ARJ (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydro
HETNAM   2 ARJ xymethyl)cyclopentanone
FORMUL      ARJ    C11 H13 N5 O3

RESIDUE   ARK     82
CONECT      OAA    2 CBH  HAA
CONECT      CBH    3 OAA  OAG  CAV
CONECT      OAG    1 CBH
CONECT      CAV    4 CBH  CAX HAV1 HAV2
CONECT      CAX    4 CAV  CBQ HAX1 HAX2
CONECT      CBQ    4 CAX  CBJ  NBE  HBQ
CONECT      CBJ    3 CBQ  OAI  OAC
CONECT      OAI    2 CBJ  HAI
CONECT      OAC    1 CBJ
CONECT      NBE    3 CBQ  CBK  HBE
CONECT      CBK    3 NBE  OAD  N
CONECT      OAD    1 CBK
CONECT      N      3 CBK  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HB
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAY HAQ1 HAQ2
CONECT      CAY    4 CAQ  NBR HAY1 HAY2
CONECT      NBR    3 CAY  CAO  NBB
CONECT      CAO    3 NBR  CBL  HAO
CONECT      NBB    2 NBR  NBA
CONECT      NBA    2 NBB  CBL
CONECT      CBL    3 CAO  NBA  CAZ
CONECT      CAZ    4 CBL  OBG HAZ1 HAZ2
CONECT      OBG    2 CAZ  CAU
CONECT      CAU    4 OBG  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBF HAT1 HAT2
CONECT      OBF    2 CAT  CAS
CONECT      CAS    4 OBF  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBN  HBC
CONECT      CBN    3 NBC  CAM  CBO
CONECT      CAM    3 CBN  CAL  HAM
CONECT      CAL    3 CAM  CBM  HAL
CONECT      CBM    3 CAL  NBS  CAN
CONECT      NBS    3 CBM  OAJ  OAE
CONECT      OAJ    2 NBS  HAJ
CONECT      OAE    1 NBS
CONECT      CAN    3 CBM  CBO  HAN
CONECT      CBO    3 CBN  CAN  NBT
CONECT      NBT    3 CBO  OAK  OAF
CONECT      OAK    2 NBT  HAK
CONECT      OAF    1 NBT
CONECT      HAA    1 OAA
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBQ    1 CBQ
CONECT      HBE    1 NBE
CONECT      HAI    1 OAI
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HB     1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAO    1 CAO
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBC    1 NBC
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
END   
HET    ARK             82
HETNAM     ARK N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHEN
HETNAM   2 ARK YL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1
HETNAM   3 ARK -CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
FORMUL      ARK    C25 H36 N8 O13 2+

RESIDUE   ARL     57
CONECT      C16    4 C9  H161 H162 H163
CONECT      C9     3 C16  C13  C14
CONECT      C13    3 C9   C8   H13
CONECT      C8     3 C13  C44  H8
CONECT      C44    3 C8   C42  H44
CONECT      C42    3 C44  C7   C3
CONECT      C7     4 C42  H71  H72  H73
CONECT      C3     3 C42  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C23
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C10
CONECT      C2     3 C3   C1   H2
CONECT      C10    4 C1   C11  C15  C19
CONECT      C11    4 C10 H111 H112 H113
CONECT      C15    4 C10 H151 H152 H153
CONECT      C19    4 C10 H191 H192 H193
CONECT      C23    4 C5   C24  C28  C32
CONECT      C24    4 C23 H241 H242 H243
CONECT      C28    4 C23 H281 H282 H283
CONECT      C32    4 C23 H321 H322 H323
CONECT      C14    3 C9   C12  H14
CONECT      C12    3 C14  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H44    1 C44
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H14    1 C14
CONECT      HO2    1 O2
END   
HET    ARL             57
HETNAM     ARL 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC 
HETNAM   2 ARL ACID
FORMUL      ARL    C23 H32 O2

RESIDUE   ARM     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ARM             28
HETNAM     ARM DEOXY-METHYL-ARGININE
FORMUL      ARM    C7 H16 N4 O1

RESIDUE   ARN     16
CONECT      N      2 C1   HN1
CONECT      C1     3 N    C2   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   CA   H31  H32
CONECT      CA     4 C3   C   HCA1 HCA2
CONECT      C      3 CA   O    HC1
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HC1    1 C
END   
HET    ARN             16
HETNAM     ARN 1-IMINO-5-PENTANONE
FORMUL      ARN    C5 H9 N1 O1

RESIDUE   ARO     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OH   CD   HG
CONECT      OH     2 CG   HH
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HH     1 OH
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    ARO             28
HETNAM     ARO C-GAMMA-HYDROXY ARGININE
FORMUL      ARO    C6 H15 N4 O3 1+

RESIDUE   ARP     25
CONECT      C7     4 C8   N4   H72  H71
CONECT      C8     4 C7   O1   C9   H8
CONECT      O1     2 C8   H1
CONECT      C9     4 C8   H93  H92  H91
CONECT      C4     3 C3   N4   N1
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C3   N2   N5
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N1  H1C1
CONECT      N5     3 C2   H52  H51
CONECT      N4     3 C7   C4   C6
CONECT      N3     2 C3   C6
CONECT      C6     3 N4   N3   H6
CONECT      N1     2 C4   C1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H1     1 O1
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H1C1    1 C1
CONECT      H52    1 N5
CONECT      H51    1 N5
CONECT      H6     1 C6
END   
HET    ARP             25
HETNAM     ARP 9-HYDROXYPROPYLADENINE, R-ISOMER
FORMUL      ARP    C8 H11 N5 O1

RESIDUE   ARQ     75
CONECT      C1     4 C2   C3   C4   O4
CONECT      C2     4 C1  H21A  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      O4     2 C1   C30
CONECT      C30    3 O4   O3   N1
CONECT      O3     1 C30
CONECT      N1     3 C30  C5   HN1
CONECT      C5     4 N1   C6   C13  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 C5   O1   C14  H13
CONECT      O1     2 C13  HO1
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     4 C14  C22  C15  N3
CONECT      C22    4 N2  H221 H222 H223
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C21  H19
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C19  C20  H21
CONECT      N3     3 N2   C23  HN3
CONECT      C23    3 N3   O2   C27
CONECT      O2     1 C23
CONECT      C27    3 C23  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C29  H24
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    ARQ             75
HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL
HETNAM   2 ARQ -OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
FORMUL      ARQ    C30 H38 N3 O4 1+

RESIDUE   ARR     45
CONECT      S      2 C1   C4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   N3   N1
CONECT      N3     2 C5   HN3
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   C10  C7
CONECT      C10    3 C6   C11  H10
CONECT      C11    3 C10  C9   H11
CONECT      C9     3 C11  C8   C12
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  N2  H131 H132
CONECT      N2     3 C13  C14  HN2
CONECT      C14    4 N2   C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  CL
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      CL     1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN2    1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ARR             45
HETSYN     ARR N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-TH
HETSYN   2 ARR IOPHECARBOXAMIDINE
HETNAM     ARR N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2
HETNAM   2 ARR -CARBOXIMIDAMIDE
FORMUL      ARR    C20 H20 Cl1 N3 S1

RESIDUE   ARS      1
END   
HET    ARS              1
HETNAM     ARS ARSENIC
FORMUL      ARS    As1

RESIDUE   ART      5
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
CONECT      O4     1 AS
END   
HET    ART              5
HETNAM     ART ARSENATE
FORMUL      ART    As1 O4 3-

RESIDUE   ARU     61
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CAB  CAD
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAO
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 N6   CAA  HAB HABA
CONECT      CAD    4 N6   CAE  HAD HADA
CONECT      CAE    4 CAD  HAE HAEA HAEB
CONECT      OAF    2 PAK HOAF
CONECT     BRAG    1 CAL
CONECT      OAH    2 PAM HOAH
CONECT      OAI    1 PAO
CONECT      OAJ    1 PAK
CONECT      PAK    4 OAF  OAJ  CAL  OAV
CONECT      CAL    4BRAG  PAK  PAM BRAW
CONECT      PAM    4 OAH  CAL  OAN  OAX
CONECT      OAN    2 PAM  PAO
CONECT      PAO    4 O5'  OAI  OAN  OAY
CONECT      OAV    2 PAK HOAV
CONECT     BRAW    1 CAL
CONECT      OAX    1 PAM
CONECT      OAY    2 PAO HOAY
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
xxCONECT     HOAF    1 OAF
xxCONECT     HOAH    1 OAH
xxCONECT     HOAV    1 OAV
xxCONECT     HOAY    1 OAY
END   
HET    ARU             61
HETSYN     ARU ARL 67156
HETNAM     ARU 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phos
HETNAM   2 ARU phoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine
FORMUL      ARU    C15 H24 Br2 N5 O12 P3

RESIDUE   ARV     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ   C1   HH2
CONECT      OXT    2 C    HXT
CONECT      C1     4 NH2  C2  HC11 HC12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2  HC31 HC32
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HXT    1 OXT
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
END   
HET    ARV             34
HETNAM     ARV 5-N-ALLYL-ARGININE
FORMUL      ARV    C9 H19 N4 O2 1+

RESIDUE   ARW     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H2     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    ARW             23
HETNAM     ARW METHYL BETA-D-ARABINOPYRANOSIDE
FORMUL      ARW    C6 H12 O5

RESIDUE   ARX     97
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      O5'    1 C5'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C5'    3 O5'  C4'  N20
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C26    3 O28  C25  N27
CONECT      O28    1 C26
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  N20  H21 H21A
CONECT      N20    3 C5'  C21 HN20
CONECT      N27    3 C26  C29 HN27
CONECT      C29    4 N27  C37  C30  H29
CONECT      C37    4 C29  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  N40  H39 H39A
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N40  N43  N42
CONECT      N43    3 C41 HN43 HN4A
CONECT      N42    2 C41 HN42
CONECT      C30    3 C29  O35  N31
CONECT      O35    1 C30
CONECT      N31    3 C30  C32 HN31
CONECT      C32    4 N31  C78  C75  H32
CONECT      C78    4 C32  C79  H78 H78A
CONECT      C79    4 C78  C85  H79 H79A
CONECT      C85    4 C79  N77  H85 H85A
CONECT      N77    3 C85  C86 HN77
CONECT      C86    3 N77  N93  N94
CONECT      N93    3 C86 HN93 HN9A
CONECT      N94    2 C86 HN94
CONECT      C75    3 C32  O77  N76
CONECT      O77    1 C75
CONECT      N76    3 C75 HN76 HN7A
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN20    1 N20
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     HN40    1 N40
CONECT     HN43    1 N43
CONECT     HN4A    1 N43
CONECT     HN42    1 N42
CONECT     HN31    1 N31
CONECT      H32    1 C32
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     HN77    1 N77
CONECT     HN93    1 N93
CONECT     HN9A    1 N93
CONECT     HN94    1 N94
CONECT     HN76    1 N76
CONECT     HN7A    1 N76
END   
HET    ARX             97
HETSYN     ARX ARC-1034
HETNAM     ARX (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-c
HETNAM   2 ARX arbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbu
HETNAM   3 ARX tyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytet
HETNAM   4 ARX rahydrofuran-2-carboxamide
FORMUL      ARX    C28 H47 N15 O7

RESIDUE   ARZ     40
CONECT      NAA    3 SAV HNAA HNAB
CONECT      OAB    1 CAO
CONECT      OAC    1 SAV
CONECT      OAD    1 SAV
CONECT      CAE    4 CAR  CAS  HAE HAEA
CONECT      CAF    4 CAR  CAT  HAF HAFA
CONECT      CAG    4 CAS  CAT  HAG HAGA
CONECT      CAH    4 CAR  CAU  HAH HAHA
CONECT      CAI    4 CAS  CAU  HAI HAIA
CONECT      CAJ    4 CAT  CAU  HAJ HAJA
CONECT      NAK    2 NAL  CAP
CONECT      NAL    2 NAK  CAQ
CONECT      NAM    3 CAO  CAP HNAM
CONECT      SAN    2 CAP  CAQ
CONECT      CAO    3 OAB  NAM  CAU
CONECT      CAP    3 NAK  NAM  SAN
CONECT      CAQ    3 NAL  SAN  SAV
CONECT      CAR    4 CAE  CAF  CAH  HAR
CONECT      CAS    4 CAE  CAG  CAI  HAS
CONECT      CAT    4 CAF  CAG  CAJ  HAT
CONECT      CAU    4 CAH  CAI  CAJ  CAO
CONECT      SAV    4 NAA  OAC  OAD  CAQ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAM    1 NAM
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    ARZ             40
HETSYN     ARZ 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonam
HETSYN   2 ARZ ide
HETNAM     ARZ (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricycl
HETNAM   2 ARZ o[3.3.1.1~3,7~]decane-1-carboxamide
FORMUL      ARZ    C13 H18 N4 O3 S2

RESIDUE    AS     36
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    AS              36
HETNAM     AS  2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      AS     C10 H14 N5 O5 P1 S1

RESIDUE   AS0     68
CONECT      C1     4 O2   H11 H12A  H13
CONECT      C3     4 C4   O2  H31A  H32
CONECT      C4     4 C3   C5   C21  O32
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      O2     2 C1   C3
CONECT      C7     4 C6   C8   C21  H7
CONECT      C8     4 C7   C9   C18  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 C8   C17  C19
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C4   C7   C20  C22
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C19  C24  C31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  O29
CONECT      O29    2 N28 HO29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C23  C30  H31
CONECT      O32    2 C4   C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    AS0             68
HETNAM     AS0 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOE
HETNAM   2 AS0 STRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
FORMUL      AS0    C28 H35 N1 O4

RESIDUE   AS1     38
CONECT      O51    1 C5
CONECT      O52    2 C5   HO
CONECT      C5     3 O51  O52  C4
CONECT      C4     4 C5   N4   C3   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   C    HN2
CONECT      C      3 N2   N3   N1
CONECT      N3     2 C    HN3
CONECT      N1     3 C    CA   HN1
CONECT      CA     4 N1   CG   CB   HA
CONECT      CG     3 CA   OG2  OG1
CONECT      OG2    1 CG
CONECT      OG1    2 CG   HO1
CONECT      CB     4 CA   CD   HB1  HB2
CONECT      CD     3 CB   OD1  OD2
CONECT      OD1    1 CD
CONECT      OD2    2 CD   HO2
CONECT      HO     1 O52
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HO1    1 OG1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO2    1 OD2
END   
HET    AS1             38
HETNAM     AS1 ARGININOSUCCINATE
FORMUL      AS1    C10 H18 N4 O6

RESIDUE   AS2     15
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H7
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD2  HG
CONECT      OD2    1 CG
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      H7     1 OXT
END   
HET    AS2             15
HETSYN     AS2 ASPARTATE SEMIALDEHYDE
HETNAM     AS2 (2R)-2-AMINO-4-OXOBUTANOIC ACID
FORMUL      AS2    C4 H7 N1 O3

RESIDUE   AS3     25
CONECT      N8     3 C1  HN81 HN82
CONECT      C1     3 N8   N6   C2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   C9   C4
CONECT      C9     4 C5   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C7     4 C3   H71  H72  H73
CONECT      C2     3 C1   C3   H2
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
END   
HET    AS3             25
HETNAM     AS3 4-METHYL-6-PROPYLPYRIDIN-2-AMINE
FORMUL      AS3    C9 H14 N2

RESIDUE   AS4     54
CONECT      C1     4 C20  C    C2   H1
CONECT      C5     4 C    C4   H51  H52
CONECT      C6     3 C    O1   H6
CONECT      C7     4 C8   C15  C3   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O2   C11
CONECT      C15    4 C7  H151 H152 H153
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18  C    H17
CONECT      C18    3 C17  C19  O3
CONECT      C19    4 C18  O4  H191 H192
CONECT      C20    4 C1   C16 H201 H202
CONECT      C      4 C1   C5   C6   C17
CONECT      C2     4 C1   C3   C14  H2
CONECT      C3     4 C7   C2   C4   H3
CONECT      C4     4 C5   C3   O    H4
CONECT      O      2 C4   HO
CONECT      O1     1 C6
CONECT      O2     1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C2   C13 H141 H142
CONECT      O3     1 C18
CONECT      O4     2 C19  HO4
CONECT      H1     1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO     1 O
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O4
END   
HET    AS4             54
HETSYN     AS4 (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
HETNAM     AS4 ALDOSTERONE
FORMUL      AS4    C21 H28 O5

RESIDUE   AS5     56
CONECT      O7B    1 C7B
CONECT      C7B    3 O7B  C8B  N2B
CONECT      C8B    4 C7B H8B1 H8B2 H8B3
CONECT      N2B    3 C7B  C2B  H2B
CONECT      C2B    4 N2B  C3B  C1B  HA
CONECT      C3B    4 C2B  O3B  C4B H3B1
CONECT      O3B    2 C3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B  H6B
CONECT      O5B    2 C5B  C1B
CONECT      C1B    4 C2B  O5B  O4A  H1B
CONECT      O4A    2 C1B  C4A
CONECT      C4A    4 O4A  C3A  C5A  H4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  HC
CONECT      C2A    4 C3A  N2A  C1A  H2A
CONECT      N2A    3 C2A  C7A  HD
CONECT      C7A    3 N2A  O7A  C8A
CONECT      O7A    1 C7A
CONECT      C8A    4 C7A H8A1 H8A2 H8A3
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      O5A    2 C5A  C1A
CONECT      C1A    4 C2A  O5A H1A1 H1A2
CONECT      O4B    2 C4B  HB
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT      H2B    1 N2B
CONECT      HA     1 C2B
CONECT      H1B    1 C1B
CONECT      H3B    1 O3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      HB     1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H6B    1 O6B
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      HC     1 O3A
CONECT      H2A    1 C2A
CONECT      HD     1 N2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
CONECT     H3B1    1 C3B
END   
HET    AS5             56
HETNAM     AS5 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-alpha-L-gu
HETNAM   2 AS5 lopyranosyl]-1,5-anhydro-2-deoxy-D-mannitol
FORMUL      AS5    C16 H28 N2 O10

RESIDUE   AS6     69
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N1     3 C2   C4   C19
CONECT      C4     3 N1   C5   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N2   H6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   N3   N5
CONECT      N3     3 C7   C8   H3
CONECT      C8     3 N3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  S1
CONECT      C13    3 C8   C12  H13
CONECT      S1     4 C12  O1   O2   C14
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C14    4 S1  H141 H142 H143
CONECT      N4     3 C10  C15  C18
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    4 C15  O3  H161 H162
CONECT      O3     2 C16  C17
CONECT      C17    4 O3   C18 H171 H172
CONECT      C18    4 N4   C17 H181 H182
CONECT      N5     2 C4   C7
CONECT      C19    3 N1   C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  O4  H221 H222
CONECT      O4     2 C22  H4
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C24  C26
CONECT      C26    4 C25 H261 H262 H263
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H4     1 O4
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    AS6             69
HETNAM     AS6 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-M
HETNAM   2 AS6 ORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}M
HETNAM   3 AS6 ETHANOL
FORMUL      AS6    C26 H33 N5 O4 S1

RESIDUE   AS7     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   ND2  H1   H1A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     2 C5   N9
CONECT      N9     1 C8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 C1   CG  HND2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND2    1 ND2
CONECT      HXT    1 OXT
END   
HET    AS7             31
HETNAM     AS7 N4-(4-cyanobenzyl)-L-asparagine
FORMUL      AS7    C12 H13 N3 O3

RESIDUE   AS8     12
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      O3S    1 S
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C1     3 C1M  O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   S
CONECT      S      4 O1S  O2S  O3S  O1
CONECT      H2S    1 O2S
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
END   
HET    AS8             12
HETSYN     AS8 SULFO ETHANOATE
HETNAM     AS8 ACETYLSULFATE
FORMUL      AS8    C2 H4 O5 S1

RESIDUE   AS9     23
CONECT      CAA    4 PAM HAA1 HAA2 HAA3
CONECT      PAM    4 CAA  OAG  OAD  N
CONECT      OAG    1 PAM
CONECT      OAD    2 PAM HOAD
CONECT      N      3 PAM  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    1 CG
CONECT      OD1    2 CG   HD1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
xxCONECT     HOAD    1 OAD
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 OD1
END   
HET    AS9             23
HETSYN     AS9 N-PHOSPHONOMETHYL-L-ASPARTIC ACID; (2S)-2-(HYDROPEROXY(
HETSYN   2 AS9 METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID
HETNAM     AS9 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID
FORMUL      AS9    C5 H10 N1 O6 P1

RESIDUE   ASA     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
END   
HET    ASA             15
HETNAM     ASA ASPARTIC ALDEHYDE
FORMUL      ASA    C4 H7 N1 O3

RESIDUE   ASB     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C2     4 OD1  C1  HC21 HC22
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    ASB             22
HETNAM     ASB ASPARTIC ACID-4-CARBOXYMETHYL ESTER
FORMUL      ASB    C6 H9 N1 O6

RESIDUE   ASC     20
CONECT      C1     3 C2   O1   O4
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    ASC             20
HETNAM     ASC ASCORBIC ACID
FORMUL      ASC    C6 H8 O6

RESIDUE   ASD     47
CONECT      C1     4 C10  C2   H11  H12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O2
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O1     1 C3
CONECT      O2     1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ASD             47
HETNAM     ASD 4-ANDROSTENE-3-17-DIONE
FORMUL      ASD    C19 H26 O2

RESIDUE   ASE     30
CONECT      C1     3 C2   C4   O10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   N9
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C6   C8   HN9
CONECT      O10    2 C1   HO0
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  HN3
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    1 C14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HO0    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    ASE             30
HETNAM     ASE N-ACETYL SEROTONIN
FORMUL      ASE    C12 H14 N2 O2

RESIDUE   ASF     26
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   S5  H5C1 H5C2
CONECT      C7     4 C8   S5  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   O3   O4
CONECT      O1     1 S5
CONECT      O2     1 S5
CONECT      O3     2 C9  HO31
CONECT      O4     1 C9
CONECT      S5     4 C5   C7   O1   O2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     HO31    1 O3
END   
HET    ASF             26
HETNAM     ASF 3-(BUTYLSULPHONYL)-PROPANOIC ACID
FORMUL      ASF    C7 H14 O4 S1

RESIDUE   ASG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6A  H6B
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H8A  H8B  H8C
CONECT      O1     2 C1   HO1
CONECT      N      3 C2   C7   HN
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      OSA    2 S    HOA
CONECT      OSB    1 S
CONECT      OSC    1 S
CONECT      S      4 O4   OSA  OSB  OSC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H8C    1 C8
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HOA    1 OSA
END   
HET    ASG             34
HETNAM     ASG 2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE
FORMUL      ASG    C8 H15 N1 O9 S1

RESIDUE   ASH     48
CONECT      C10    3 C11  C09  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      C14    3 C09  N13  H14
CONECT      C16    3 C05  N15  N17
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C20  N22  C28
CONECT      C24    4 C23  O25  H24 H24A
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 C16  N04  N06
CONECT      N06    3 C02  C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  N15
CONECT      C09    3 C10  C14  C08
CONECT      N13    2 C12  C14
CONECT      N15    2 C16  C08
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 C19  N17  C29
CONECT      C20    3 C19  C21  H20
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 C24  N22  H23 H23A
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    4 N22  C26  H27 H27A
CONECT      C28    3 C21  C29  H28
CONECT      C29    3 C18  C28  H29
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    ASH             48
HETNAM     ASH 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimida
HETNAM   2 ASH zo[1,2-a]pyrazin-8-amine
FORMUL      ASH    C21 H19 Cl1 N6 O1

RESIDUE   ASI     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C1   C2   HA
CONECT      C1     3 CA   O1   O2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C2     4 CA   C    H21  H22
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    ASI             15
HETNAM     ASI L-ISO-ASPARTATE
FORMUL      ASI    C4 H6 N1 O4 1-

RESIDUE   ASJ     17
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOD1    1 OD1
END   
HET    ASJ             17
HETNAM     ASJ (3S)-3-amino-4-hydroxybutanoic acid
FORMUL      ASJ    C4 H9 N1 O3

RESIDUE   ASK     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    ASK             18
HETSYN     ASK ASPARTYLMETHANE
HETNAM     ASK DEHYDROXYMETHYLASPARTIC ACID
FORMUL      ASK    C5 H9 N1 O3

RESIDUE   ASL     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   C2
CONECT      OD2    1 CG
CONECT      C3     4 C2   H8   H9   H10
CONECT      C2     4 OD1  C3   C1   H11
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    ASL             25
HETNAM     ASL ASPARTIC ACID-4-CARBOXYETHYL ESTER
FORMUL      ASL    C7 H11 N1 O6

RESIDUE   ASM     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    3 ND2  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CE2    3 ND2  CH2  HE2
CONECT      CH2    3 CH1  CE2  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HE2    1 CE2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    ASM             23
HETNAM     ASM 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID
FORMUL      ASM    C8 H10 N2 O3

RESIDUE   ASN     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    ASN             17
HETNAM     ASN ASPARAGINE
FORMUL      ASN    C4 H8 N2 O3

RESIDUE   ASO     23
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ASO             23
HETNAM     ASO 1,5-ANHYDROSORBITOL
FORMUL      ASO    C6 H12 O5

RESIDUE   ASP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    ASP             16
HETNAM     ASP ASPARTIC ACID
FORMUL      ASP    C4 H7 N1 O4

RESIDUE   ASQ     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   P
CONECT      OXT    2 C    HXT
CONECT      P      4 OD2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ASQ             21
HETNAM     ASQ PHOSPHOASPARTATE
FORMUL      ASQ    C4 H8 N1 O7 P1

RESIDUE   ASR     19
CONECT      AS     4 O1   O2   O3   C1
CONECT      O1     1 AS
CONECT      O2     2 AS   HO2
CONECT      O3     2 AS   HO3
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   H71  H72
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 N7
CONECT      H72    1 N7
END   
HET    ASR             19
HETNAM     ASR 4-AMINOPHENYLARSONIC ACID
FORMUL      ASR    C6 H8 As1 N1 O3

RESIDUE   AST      4
CONECT      AS     3 O1   O2   O3
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      O3     1 AS
END   
HET    AST              4
HETNAM     AST ARSENITE
FORMUL      AST    As1 O3 3-

RESIDUE   ASU     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      S4'    2 C4'  C1'
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 S4'  C5'  C3'  H4'
CONECT      C1'    4 S4'  O1'  C2'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    ASU             24
HETNAM     ASU 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      ASU    C5 H11 O6 P1 S1

RESIDUE   ASV     44
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    3 C30  C33 H321
CONECT      C33    3 C32 H331 H332
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H20    1 O20
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H43    1 O43
END   
HET    ASV             44
HETNAM     ASV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
FORMUL      ASV    C13 H21 N3 O6 S1

RESIDUE   ASW     47
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C11
CONECT      N6     3 C5   S7   H5
CONECT      S7     4 N6   C8   O9   O10
CONECT      C8     4 S7   H6   H7   H8
CONECT      O9     1 S7
CONECT      O10    1 S7
CONECT      C11    3 C5   C12  H9
CONECT      C12    3 C11  C13  H10
CONECT      C13    3 C3   C12  N14
CONECT      N14    3 C13  C15  H11
CONECT      C15    3 N14  C16  C28
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C16  C20  N22
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C15  C23  C27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 N6
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 N14
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
END   
HET    ASW             47
HETSYN     ASW Amsacrine
HETNAM     ASW N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfona
HETNAM   2 ASW mide
FORMUL      ASW    C21 H19 N3 O3 S1

RESIDUE   ASX     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   XD1  XD2
CONECT      XD1    1 CG
CONECT      XD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    ASX             15
HETNAM     ASX ASP/ASN AMBIGUOUS
FORMUL      ASX    C4 H6 N1 O2 X2

RESIDUE   ASY     53
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C10    3 C9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO1    1 O1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    ASY             53
HETNAM     ASY (12E)-10-oxooctadec-12-enoic acid
FORMUL      ASY    C18 H32 O3

RESIDUE   ASZ     20
CONECT      OAC    1 SAI
CONECT      SAI    4 OAC  OAE  OAD  CAG
CONECT      OAE    1 SAI
CONECT      OAD    2 SAI  HAD
CONECT      CAG    4 SAI  CAF HAG1 HAG2
CONECT      CAF    4 CAG  NAH HAF1 HAF2
CONECT      NAH    3 CAF  CAB  CAA
CONECT      CAB    4 NAH HAB1 HAB2 HAB3
CONECT      CAA    4 NAH HAA1 HAA2 HAA3
CONECT      HAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    ASZ             20
HETNAM     ASZ 2-(DIMETHYLAMINO)ETHANESULFONIC ACID
FORMUL      ASZ    C4 H11 N1 O3 S1

RESIDUE   AT1     40
CONECT      N      3 C1   H2   H3
CONECT      C      4 C1   C6   H5   H6
CONECT      O      2 C2   H1
CONECT      C1     4 N    C    C2   H4
CONECT      C2     3 O    C1   O1
CONECT      O1     1 C2
CONECT      O2     2 N1   C7
CONECT      O3     2 C4   C5
CONECT      N1     2 O2   C5
CONECT      C3     4 C7   C9   C10  C11
CONECT      C4     4 O3   P    H7   H8
CONECT      C5     3 O3   N1   C6
CONECT      C6     3 C    C5   C7
CONECT      C7     3 O2   C3   C6
CONECT      C9     4 C3   H11  H12  H13
CONECT      C10    4 C3   H14  H15  H16
CONECT      C11    4 C3   H17  H18  H19
CONECT      P      4 C4   O4   O5   O6
CONECT      O4     1 P
CONECT      O5     2 P    H9
CONECT      O6     2 P    H10
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 C
CONECT      H6     1 C
CONECT      H1     1 O
CONECT      H4     1 C1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H9     1 O5
xxCONECT      H10    1 O6
END   
HET    AT1             40
HETNAM     AT1 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOX
HETNAM   2 AT1 AZOLYL)PROPIONIC ACID
FORMUL      AT1    C11 H19 N2 O7 P1

RESIDUE   AT2     40
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      C6     3 C7   N5   N8
CONECT      C7     3 C2   C6   H7
CONECT      C9     4 C10  N8   C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N5     2 C4   C6
CONECT      N8     3 C6   C9   HN8
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      C15    3 N12  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    AT2             40
HETNAM     AT2 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBO
HETNAM   2 AT2 XYLATE
FORMUL      AT2    C14 H21 N3 O2

RESIDUE   AT3     26
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   S24 H3C1 H3C2
CONECT      C5     3 O7   C6   S24
CONECT      O7     1 C5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H103 H101 H102
CONECT      S24    2 C3   C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    AT3             26
HETSYN     AT3 2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINI
HETSYN   2 AT3 UM
HETNAM     AT3 ACETYLTHIOCHOLINE
FORMUL      AT3    C7 H16 N1 O1 S1 1+

RESIDUE   AT4     42
CONECT      O5'    2 C5'  PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C4   C8
CONECT      O2'    2 C2' HO2'
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA  HO1A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  S3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      S3B    2 PB  HS3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     HO2'    1 O2'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     HS3B    1 S3B
END   
HET    AT4             42
HETSYN     AT4 ADENOSINE 5'-O-(2-THIODIPHOSPHATE)
HETNAM     AT4 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE
FORMUL      AT4    C10 H15 N5 O9 P2 S1

RESIDUE   AT5     44
CONECT      O5     1 C7
CONECT      C7     3 O5   C8   C6
CONECT      C8     4 C7   C11  C10  H8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C17  C13  H12
CONECT      C17    4 C12 H171 H172 H173
CONECT      C13    4 C12 CL12  C14  H13
CONECT     CL12    1 C13
CONECT      C14    4 C13 CL16 H141 H142
CONECT     CL16    1 C14
CONECT      C10    4 C8  H101 H102 H103
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N4   O4
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C2   O3
CONECT      C2     3 C3   C1   O2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      O3     2 C3   CM3
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      O4     1 C5
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN4    1 N4
CONECT      HO1    1 O1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    AT5             44
HETSYN     AT5 ATPENIN A5; AA5
HETNAM     AT5 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-H
HETNAM   2 AT5 YDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE
FORMUL      AT5    C15 H21 Cl2 N1 O5

RESIDUE   AT6     37
CONECT      C2     3 C1   C3   C9
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   N5   N7
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C10    4 C4   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C24 HN12
CONECT      C24    3 N12  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    2 C29  N33
CONECT      N33    1 C32
CONECT      N7     3 C6  HN71 HN72
CONECT      C9     4 C2   H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AT6             37
HETNAM     AT6 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAM
HETNAM   2 AT6 IDE
FORMUL      AT6    C16 H16 N4 O1

RESIDUE   AT7     39
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  N3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      N3'    2 C2'  N4'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      N4'    2 N3'  N5'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      N5'    2 N4' HN5'
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HN5'    1 N5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    AT7             39
HETNAM     AT7 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monop
HETNAM   2 AT7 hosphate
FORMUL      AT7    C10 H14 N8 O6 P1 1+

RESIDUE   ATA     63
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   CB'  CC'  HA'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  C'  HG'1 HG'2
CONECT      CC'    3 CA'  O1'  O2'
CONECT      O1'    1 CC'
CONECT      O2'    2 CC' HO'2
CONECT      C'     3 CG'  O'   N
CONECT      O'     1 C'
CONECT      N5     2 C6   C4
CONECT      C6     3 N5   N1   N11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   SG
CONECT      N3     2 C2   C4
CONECT      C4     3 N5   N3   N7
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 C2   CB
CONECT      N7     3 C4   C8   H7
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      ND     3 C    CAD  HN'
CONECT      CAD    4 ND   CD  HA'1 HA'2
CONECT      CD     3 CAD  OD   OT'
CONECT      OD     1 CD
CONECT      OT'    2 CD   HO'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HO'2    1 O2'
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H7     1 N7
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN'    1 ND
CONECT     HA'1    1 CAD
CONECT     HA'2    1 CAD
CONECT      HO'    1 OT'
END   
HET    ATA             63
HETNAM     ATA ATRAZINE GLUTATHIONE CONJUGATE
FORMUL      ATA    C18 H30 N8 O6 S1

RESIDUE   ATC     67
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51A  H52
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C61  H61  H62
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C61  C10  C11
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C51  C11  C12
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  HO2
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      O1C    2 C1C HOC1
CONECT      N9     3 C9   C91  HN9
CONECT      C91    3 N9   O91  C92
CONECT      O91    1 C91
CONECT      C92    4 C91  N92 H921 H922
CONECT      N92    3 C92  C93  C94
CONECT      C93    4 N92 H931 H932 H933
CONECT      C94    4 N92 H941 H942 H943
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H41    1 C41
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C51
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 O10
CONECT      HO2    1 O12
CONECT     HOC1    1 O1C
CONECT      HN9    1 N9
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H943    1 C94
END   
HET    ATC             67
HETNAM     ATC 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYC
HETNAM   2 ATC LINE
FORMUL      ATC    C25 H30 N4 O8

RESIDUE   ATD     36
CONECT      P      4 OP1  OP2  OP3  O3'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'5    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    ATD             36
HETNAM     ATD THYMIDINE-3'-PHOSPHATE
FORMUL      ATD    C10 H15 N2 O8 P1

RESIDUE   ATE     50
CONECT      O1     2 C3   HO1
CONECT      C3     4 O1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C10  H11  H12
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C10    4 C1   C5   C19  C9
CONECT      C19    4 C10 H191 H192 H193
CONECT      C9     4 C10  C11  C8   H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C8     4 C9   C7   C14  H8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C14    4 C8   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C13    4 C14  C12  C18  C17
CONECT      C12    4 C11  C13 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    3 C13  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ATE             50
HETNAM     ATE 16,17-ANDROSTENE-3-OL
FORMUL      ATE    C19 H30 O1

RESIDUE   ATF     49
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C3B    4 PG   PB   F1B  F2B
CONECT      F1B    1 C3B
CONECT      F2B    1 C3B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATF             49
HETNAM     ATF PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
FORMUL      ATF    C11 H16 F2 N5 O12 P3

RESIDUE   ATG     47
CONECT      PG     4 O1G  O2G  S3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      S3G    2 PG  HSG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
CONECT     HSG3    1 S3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATG             47
HETNAM     ATG PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
FORMUL      ATG    C10 H16 N5 O12 P3 S1

RESIDUE   ATH     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     4 C3   C5   OH   H4
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      O5     1 C6
CONECT      O6     1 C6
CONECT      OH     2 C4   HH
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HH     1 OH
END   
HET    ATH             16
HETNAM     ATH 4-HYDROXY-ACONITATE ION
FORMUL      ATH    C6 H3 O7 3-

RESIDUE   ATI     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   C9   H3
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C3   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    3 C12  O14  N18
CONECT      O14    1 C13
CONECT      C15    4 C12  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N25
CONECT      O21    1 C20
CONECT      C22    4 C19  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      N25    3 C20  C26  H25
CONECT      C26    4 N25  C27  C29  H26
CONECT      C27    3 C26  O28  O33
CONECT      O28    1 C27
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT      O33    2 C27  H33
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 O31
CONECT      H33    1 O33
END   
HET    ATI             71
HETSYN     ATI AMASTATIN
HETNAM     ATI N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTI
HETNAM   2 ATI C ACID
FORMUL      ATI    C21 H38 N4 O8

RESIDUE   ATJ     13
CONECT      P      4 OA1  O1   O2B  HP1
CONECT      OA1    2 P   H1A1
CONECT      O1     1 P
CONECT      O2B    2 P    C2B
CONECT      C2B    4 O2B  C1B H2B1 H2B2
CONECT      C1B    4 C2B H1B1 H1B2 H1B3
xxCONECT     H1A1    1 OA1
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      HP1    1 P
END   
HET    ATJ             13
HETNAM     ATJ ETHYL HYDROGEN PHOSPHONATE
FORMUL      ATJ    C2 H7 O3 P1

RESIDUE   ATK     52
CONECT      N1     2 C11  C15
CONECT      N4     2 C12  C14
CONECT      C11    3 N1   C12  H11
CONECT      C12    3 N4   C11  N13
CONECT      N13    3 C12  C17  N20
CONECT      C14    3 N4   C15  N15
CONECT      C15    3 N1   C14  H15
CONECT      N15    3 C14  C35  C38
CONECT      C17    3 N13  C18  C47
CONECT      C18    3 C17  C28  C44
CONECT      N20    2 N13  C28
CONECT      C28    3 C18  N20  H28
CONECT      C35    3 N15  C36  H35
CONECT      C36    3 C35  C37  C66
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 N15  C37  H38
CONECT      C44    3 C18  C45  H44
CONECT      N44    3 C46  C48 HN44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 N44  C45  C47
CONECT      C47    3 C17  C46  H47
CONECT      C48    4 N44  C57  C60  H48
CONECT      C57    4 C48  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  C60  H59 H59A
CONECT      C60    4 C48  C59  H60 H60A
CONECT      O61    1 C68
CONECT      O63    2 C68 HO63
CONECT      C66    4 C36  C68  H66 H66A
CONECT      C68    3 O61  O63  C66
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H44    1 C44
CONECT     HN44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HO63    1 O63
CONECT      H66    1 C66
CONECT     H66A    1 C66
END   
HET    ATK             52
HETNAM     ATK (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-y
HETNAM   2 ATK l}-1H-pyrrol-3-yl)acetic acid
FORMUL      ATK    C22 H22 N6 O2

RESIDUE   ATL     38
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C6'    4 C4'  O2' H9'1 H9'2
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      OXT    2 P    HXT
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H9'1    1 C6'
CONECT     H9'2    1 C6'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
xxCONECT      HXT    1 OXT
END   
HET    ATL             38
HETNAM     ATL [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC
HETNAM   2 ATL LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ATL    C11 H15 N2 O9 P1

RESIDUE   ATM     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    ATM             37
HETNAM     ATM 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
FORMUL      ATM    C10 H14 N5 O7 P1

RESIDUE   ATO     10
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     4 C2   CL   H32  H31
CONECT      O4     1 C2
CONECT      CL     1 C3
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    ATO             10
HETNAM     ATO CHLOROACETONE
FORMUL      ATO    C3 H5 Cl1 O1

RESIDUE   ATP     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATP             47
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE
FORMUL      ATP    C10 H16 N5 O13 P3

RESIDUE   ATQ     12
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   S3   N2
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      N2     3 C2  HN21 HN22
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    ATQ             12
HETNAM     ATQ 2-AMINOTHIAZOLINE
FORMUL      ATQ    C3 H6 N2 S1

RESIDUE   ATR     47
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P2'
CONECT      P2'    4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P2'
CONECT      O2P    2 P2' HOP2
CONECT      O3P    2 P2' HOP3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    ATR             47
HETNAM     ATR 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
FORMUL      ATR    C10 H16 N5 O13 P3

RESIDUE   ATS     49
CONECT      AS1    4 OG2  OG3  OG1  C3B
CONECT      OG2    2 AS1  HO2
CONECT      OG3    2 AS1  HO3
CONECT      OG1    1 AS1
CONECT      PA     4 O5'  O11  O13  O12
CONECT      O5'    2 PA   C5'
CONECT      O11    2 PA   HOB
CONECT      O13    2 PA   PB
CONECT      O12    1 PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      PB     4 O13  OB2  C3B  OB1
CONECT      OB2    1 PB
CONECT      C3B    4 AS1  PB  H3B1 H3B2
CONECT      OB1    2 PB   HB1
CONECT      HO2    1 OG2
CONECT      HO3    1 OG3
xxCONECT      HOB    1 O11
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT      HB1    1 OB1
END   
HET    ATS             49
HETNAM     ATS GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPH
HETNAM   2 ATS ATE
FORMUL      ATS    C11 H18 As1 N5 O12 P2

RESIDUE   ATT     37
CONECT      C1     4 C2   N1   C4   H1
CONECT      C2     3 C1   O1   N2
CONECT      C3     4 N2   H31  H32  H33
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C11    3 N4   S1   N
CONECT      C12    3 N3   S1   S2
CONECT      N3     2 C12  N4
CONECT      N4     2 C11  N3
CONECT      S1     2 C11  C12
CONECT      S2     2 C12  HS2
CONECT      N      3 C11  C    HN
CONECT      C      3 N    O    N1
CONECT      O      1 C
CONECT      N1     3 C1   C    HN1
CONECT      O1     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   H6
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HS2    1 S2
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
END   
HET    ATT             37
HETNAM     ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METH
HETNAM   2 ATT YL-3-PHENYL-PROPIONAMIDE
FORMUL      ATT    C13 H15 N5 O2 S2

RESIDUE   ATU     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   O4
CONECT      C3     4 C2   C12 HC31 HC32
CONECT      O4     1 C2
CONECT      C5     3 C6   C10  C13
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C13  C15  H11
CONECT      C12    3 C3   C13  C14
CONECT      C13    3 C5   N11  C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 N11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N20
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C18  O21  O22
CONECT      O21    1 N20
CONECT      O22    1 N20
CONECT      HN1    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    ATU             33
HETSYN     ATU ALSTERPAULLONE
HETNAM     ATU 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6
HETNAM   2 ATU -ONE
FORMUL      ATU    C16 H11 N3 O3

RESIDUE   ATV     30
CONECT      OAA    1 CAL
CONECT      OAB    1 CAM
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAC  CAO  HAG
CONECT      CAH    3 CAD  CAP  HAH
CONECT      CAI    4 OAK  CAR  HAI HAIA
CONECT      CAJ    4 CAR  NAS  HAJ HAJA
CONECT      OAK    2 CAI  CAR
CONECT      CAL    3 OAA  CAO  NAS
CONECT      CAM    3 OAB  CAP  NAS
CONECT      CAN    3 CAE  CAF  CAQ
CONECT      CAO    3 CAG  CAL  CAQ
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    3 CAN  CAO  CAP
CONECT      CAR    4 CAI  CAJ  OAK  HAR
CONECT      NAS    3 CAJ  CAL  CAM
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAR    1 CAR
END   
HET    ATV             30
HETSYN     ATV N-(2,3-epoxypropyl)-1,8-naphthalimide
HETNAM     ATV 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3
HETNAM   2 ATV (2H)-dione
FORMUL      ATV    C15 H11 N1 O3

RESIDUE   ATW     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N15
CONECT      C6     3 N1   C5   H6
CONECT      N13    3 C3   C17  N20
CONECT      N15    3 C5   C26  C29
CONECT      C17    3 N13  C18  C38
CONECT      C18    3 C17  C19  C35
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 N13  C19
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  C57
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 N15  C28  H29
CONECT      C35    3 C18  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  N44
CONECT      C38    3 C17  C37  H38
CONECT      N44    3 C37  C46 HN44
CONECT      C46    4 N44  C48  C51  H46
CONECT      C48    4 C46  H48 H48A H48B
CONECT      C51    4 C46  H51 H51A H51B
CONECT      C57    4 C27  C59  H57 H57A
CONECT      C59    3 C57  O61  O63
CONECT      O61    1 C59
CONECT      O63    2 C59 HO63
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN44    1 N44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO63    1 O63
END   
HET    ATW             48
HETNAM     ATW (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-y
HETNAM   2 ATW l}-1H-pyrrol-3-yl)acetic acid
FORMUL      ATW    C20 H20 N6 O2

RESIDUE   ATX     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C5     3 C    N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   C6
CONECT      O1     2 C5   C2
CONECT      C6     4 C2   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    ATX             29
HETSYN     ATX 2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     ATX (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPA
HETNAM   2 ATX N-1-ONE
FORMUL      ATX    C9 H15 N3 O2

RESIDUE   ATY     46
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HPA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HPB2
CONECT      O3B    2 PB  HPB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CR
CONECT      CR     3 O3'  OR   CHR
CONECT      OR     1 CR
CONECT      CHR    4 CR  HHR3 HHR2 HHR1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C6     3 N1   C5   H6
xxCONECT     HPA2    1 O2A
xxCONECT     HPB2    1 O2B
xxCONECT     HPB3    1 O3B
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HHR3    1 CHR
CONECT     HHR2    1 CHR
CONECT     HHR1    1 CHR
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H6     1 C6
END   
HET    ATY             46
HETNAM     ATY 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
FORMUL      ATY    C12 H18 N2 O12 P2

RESIDUE   ATZ     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      N11    3 C6   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ATZ             28
HETSYN     ATZ ATRAZINE
HETNAM     ATZ 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE
FORMUL      ATZ    C8 H14 Cl1 N5

RESIDUE    AU      1
END   
HET    AU               1
HETNAM     AU  GOLD ION
FORMUL      AU     Au1 1+

RESIDUE   AU1     43
CONECT      O1A    2 PA   H1
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      O2A    1 PA
CONECT      N3A    3 PA   PB   H2
CONECT      PB     4 N3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H3
CONECT      O3B    2 PB   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H15  H16
CONECT      H1     1 O1A
CONECT      H2     1 N3A
CONECT      H3     1 O1B
CONECT      H4     1 O3B
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 C8
CONECT      H14    1 C2
CONECT      H15    1 N6
CONECT      H16    1 N6
END   
HET    AU1             43
HETSYN     AU1 Adenosine 5-(alpha,beta-imido)diphosphate
HETNAM     AU1 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine
FORMUL      AU1    C10 H16 N6 O9 P2

RESIDUE   AU3      1
END   
HET    AU3              1
HETNAM     AU3 GOLD 3+ ION
FORMUL      AU3    Au1 3+

RESIDUE   AU4     43
CONECT      C14    4 N15 H141 H142 H143
CONECT      N15    3 C14  C15  C12
CONECT      C15    4 N15 H151 H152 H153
CONECT      C12    3 N15  C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C13
CONECT      C13    4 C9   N8   C4   H13
CONECT      N8     3 C13 HN81 HN82
CONECT      C4     3 C13  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   N16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N16    3 C1   C17  C16
CONECT      C17    4 N16 H171 H172 H173
CONECT      C16    4 N16 H161 H162 H163
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AU4             43
HETNAM     AU4 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)
FORMUL      AU4    C17 H23 N3

RESIDUE   AUC      5
CONECT      AU     2 C1   C2
CONECT      C1     2 AU   N1
CONECT      N1     1 C1
CONECT      C2     2 AU   N2
CONECT      N2     1 C2
END   
HET    AUC              5
HETNAM     AUC GOLD (I) CYANIDE ION
FORMUL      AUC    C2 Au1 N2

RESIDUE   AUK     61
CONECT      O27    1 C7
CONECT      C7     3 O27  C8   C2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C28  N10
CONECT      C28    4 C9   H28 H28A H28B
CONECT      N10    3 C9   O26  C3
CONECT      O26    2 N10 HO26
CONECT      C3     3 N10  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C7   C3   C1
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C23  C14
CONECT      C23    4 C13  H23 H23A H23B
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C24  C18
CONECT      C24    4 C17  H24 H24A H24B
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C25    4 C21  H25 H25A H25B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO26    1 O26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    AUK             61
HETSYN     AUK Aurachin C
HETNAM     AUK 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,
HETNAM   2 AUK 6,10-trien-1-yl]quinolin-4(1H)-one
FORMUL      AUK    C25 H33 N1 O2

RESIDUE   AUP     48
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   P    C36
CONECT      P      3 C7   C9   C27
CONECT      C9     3 C2   P    C19
CONECT      N14    2 C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C9   N14  C18
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 P    C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N35    2 C36  C40
CONECT      C36    3 C7   N35  C37
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 N35  C39  H40
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    AUP             48
HETNAM     AUP 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHO
HETNAM   2 AUP SPHINDOL-1-YL)PYRIDINE
FORMUL      AUP    C24 H21 N2 P1

RESIDUE   AUR     65
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C20  O4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   C21  O3
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O4   C9   H8
CONECT      C20    4 C4  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      C24    4 C25 H241 H242 H243
CONECT      C25    3 C24  O5   O25
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   C8
CONECT      O5     2 C5   C25
CONECT      O7     2 C7   HO7
CONECT      O25    1 C25
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O15  O19
CONECT      C22    4 C16 H221 H222 H223
CONECT      C23    4 O17 H231 H232 H233
CONECT      O15    2 C15  C19
CONECT      O17    2 C17  C23
CONECT      O19    1 C19
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    AUR             65
HETNAM     AUR AUROVERTIN B
FORMUL      AUR    C25 H32 O8

RESIDUE   AV1     58
CONECT      BR1    1 C8A
CONECT      O3     2 PA   PN
CONECT      PA     4 O3   O1A  O2A  O5'
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  H11A
CONECT      C1D    4 C2D  O4D  H1D H1DA
CONECT      O1N    1 PN
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      O2N    2 PN  H12A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PN   C5D
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 BR1  N7A  N9A
CONECT      N9A    3 C1'  C4A  C8A
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
xxCONECT     H11A    1 O1A
xxCONECT     H12A    1 O2N
END   
HET    AV1             58
HETSYN     AV1 8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE
HETNAM     AV1 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-di
HETNAM   2 AV1 hydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihy
HETNAM   3 AV1 droxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AV1    C15 H22 Br1 N5 O13 P2

RESIDUE   AV2     44
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HV     1 O2V
END   
HET    AV2             44
HETNAM     AV2 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
FORMUL      AV2    C10 H14 N5 O12 P2 V1

RESIDUE   AV6     35
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   N13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  N13  C15  H12
CONECT      N13    3 C2   C12 HN13
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C18 HO21
CONECT      O22    2 C17 HO22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HN11    1 N11
CONECT     HN13    1 N13
CONECT      H12    1 C12
END   
HET    AV6             35
HETSYN     AV6 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),1
HETSYN   2 AV6 0-PENTAEN-3-YL}BENZENE-1,2-DIOL
HETNAM     AV6 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol
FORMUL      AV6    C17 H14 N2 O2

RESIDUE   AV9     51
CONECT      C1     3 C2   C6   O34
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O33
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C11  H13
CONECT      C15    3 C16  C11  N28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O25    2 C30  N21
CONECT      C11    3 C13  C15  CL4
CONECT      N28    3 C15  C35  H28
CONECT      O33    2 C6   C49
CONECT      O34    2 C1   C53
CONECT      C35    3 N28  O36  N37
CONECT      O36    1 C35
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C43  N21
CONECT      C40    4 C30 H401 H402 H403
CONECT      C30    3 O25  C40  C43
CONECT      C43    3 C38  C30  H43
CONECT      N21    3 O25  C38  H21
CONECT      CL4    1 C11
CONECT      C49    4 O33 H491 H492 H493
CONECT      C53    4 O34 H531 H532 H533
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H28    1 N28
CONECT      H21    1 N21
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H43    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    AV9             51
HETSYN     AV9 1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-
HETSYN   2 AV9 3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
HETNAM     AV9 TIVOZANIB
FORMUL      AV9    C22 H19 Cl1 N4 O5

RESIDUE   AVC     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  V
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  V
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      V      4 O3'  O2'  O1V  O2V
CONECT      O1V    1 V
CONECT      O2V    2 V    HV
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HV     1 O2V
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    AVC             39
HETNAM     AVC ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
FORMUL      AVC    C10 H13 N5 O9 P1 V1

RESIDUE   AVD     46
CONECT      C5     3 C6   C4   F11
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 N10  C3   C1
CONECT      C4     3 C5   C3   H4
CONECT      O40    1 C39
CONECT      C39    3 O40  O41  C34
CONECT      O41    2 C39 HO41
CONECT      C34    3 C39  C33  C28
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C28  H30
CONECT      C28    3 C34  C30  N21
CONECT      N21    3 C28  C22  C16
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C26  C24
CONECT      C26    3 C23  O42  O27
CONECT      O42    1 C26
CONECT      O27    2 C26 HO27
CONECT      C24    3 C23  O25  C17
CONECT      O25    1 C24
CONECT      C17    3 C24  C18  C16
CONECT      C18    3 C17  C13  H18
CONECT      C16    3 N21  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15 CL29  C13
CONECT     CL29    1 C14
CONECT      C13    3 C18  C14  N10
CONECT      N10    3 C2   C13 HN10
CONECT      C3     3 C2   C4  CL12
CONECT     CL12    1 C3
CONECT      F11    1 C5
CONECT      C1     3 C6   C2   F9
CONECT      F9     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     HO41    1 O41
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H22    1 C22
CONECT     HO27    1 O27
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT     HN10    1 N10
END   
HET    AVD             46
HETNAM     AVD 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorop
HETNAM   2 AVD henyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic ac
HETNAM   3 AVD id
FORMUL      AVD    C23 H12 Cl2 F2 N2 O5

RESIDUE   AVE     37
CONECT      C1     3 C2   C6   F11
CONECT      C2     3 C1   C3   F34
CONECT      C3     3 C2   C4   H3
CONECT      C9     3 O28  C4   N12
CONECT      C13    3 N12  O27  N14
CONECT      C15    3 C16  C20  N14
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C15  C19  O29
CONECT      C24    3 C18  O26  O25
CONECT      O28    1 C9
CONECT      C30    4 O29  F32  F33  F31
CONECT     CL10    1 C5
CONECT      C5     3CL10  C6   C4
CONECT      C6     3 C1   C5   H6
CONECT      F11    1 C1
CONECT      F34    1 C2
CONECT      C4     3 C3   C9   C5
CONECT      N12    3 C9   C13 HN12
CONECT      O27    1 C13
CONECT      N14    3 C13  C15 HN14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C24  C17
CONECT      O26    2 C24 HO26
CONECT      O25    1 C24
CONECT      O29    2 C20  C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      F31    1 C30
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT     HN12    1 N12
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT     HO26    1 O26
END   
HET    AVE             37
HETSYN     AVE 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}am
HETSYN   2 AVE ino)-3-(trifluoromethoxy)benzoic acid
HETNAM     AVE 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoro
HETNAM   2 AVE methoxybenzoic acid
FORMUL      AVE    C16 H8 Cl1 F5 N2 O5

RESIDUE   AVF     48
CONECT      C1     3 C2   F9   C6
CONECT      C2     3 C1   C3   F22
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 N10  O20  C4
CONECT      C11    3 N12  O19  N10
CONECT      C13    3 C14  C18  N12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  F23
CONECT      C16    3 C15  C17  H16
CONECT      C24    4 C27  N21  H24 H24A
CONECT      C27    4 C24  C28  H27 H27A
CONECT      C28    4 C27  C29  C26  H28
CONECT      C29    3 C28  O31  O30
CONECT      O31    1 C29
CONECT      O30    2 C29 HO30
CONECT      C26    4 C28  C25  H26 H26A
CONECT      C25    4 C26  N21  H25 H25A
CONECT      N21    3 C24  C25  C18
CONECT      C18    3 C13  N21  C17
CONECT      C17    3 C16  C18  H17
CONECT      F23    1 C15
CONECT      N12    3 C11  C13 HN12
CONECT      O19    1 C11
CONECT      N10    3 C7   C11 HN10
CONECT      O20    1 C7
CONECT      C4     3 C3   C7   C5
CONECT      F22    1 C2
CONECT      F9     1 C1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   CL8
CONECT      CL8    1 C5
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     HO30    1 O30
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H17    1 C17
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
END   
HET    AVF             48
HETSYN     AVF 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl
HETSYN   2 AVF }amino)-4-fluorophenyl]piperidine-4-carboxylic acid
HETNAM     AVF 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluor
HETNAM   2 AVF o-phenyl}-piperidine-4-carboxylic acid
FORMUL      AVF    C20 H17 Cl1 F3 N3 O4

RESIDUE   AVG     25
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   N1   C3   HC2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   O3  HC41 HC42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6  HC51 HC52
CONECT      C6     4 C5   N2  HC61 HC62
CONECT      N2     3 C6  HN21 HN22
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    AVG             25
HETNAM     AVG 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
FORMUL      AVG    C6 H14 N2 O3

RESIDUE   AVL     35
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  CAD  H4
CONECT      CAC    4 CAB  H5   H6   H7
CONECT      CAD    3 CAB  OAE  CAF
CONECT      OAE    1 CAD
CONECT      CAF    3 CAD  CAG  CAN
CONECT      CAG    3 CAF  CAH  NAL
CONECT      CAH    3 CAG  CAI  H8
CONECT      CAI    3 CAH  CAJ  H9
CONECT      CAJ    3 CAI  CAK  H10
CONECT      CAK    3 CAJ  NAL  H11
CONECT      NAL    3 CAG  CAK  NAM
CONECT      NAM    2 NAL  CAN
CONECT      CAN    3 CAF  NAM  CAO
CONECT      CAO    4 CAN  CAQ  CAP  H12
CONECT      CAQ    4 CAO  H13  H14  H15
CONECT      CAP    4 CAO  H16  H17  H18
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAO
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CAP
END   
HET    AVL             35
HETNAM     AVL 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]
HETNAM   2 AVL propan-1-one
FORMUL      AVL    C14 H18 N2 O1

RESIDUE   AVN     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   O3   C5   H3
CONECT      O3     2 C3   N2
CONECT      N2     2 O3   C4
CONECT      C4     3 N2   C5   CL1
CONECT      C5     4 C3   C4   H51  H52
CONECT      CL1    1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    AVN             18
HETSYN     AVN ACIVICIN
HETNAM     AVN (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETI
HETNAM   2 AVN C ACID
FORMUL      AVN    C5 H7 Cl1 N2 O3

RESIDUE   AVP     42
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2A1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H'51 H'52
CONECT      C4'    4 C5'  O4' H'41 H'42
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9  H'11 H'12
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7  HC81
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2B1
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  H1G1
CONECT      O2G    2 PG  H2G1
CONECT      O3G    1 PG
xxCONECT     H2A1    1 O2A
CONECT     H'51    1 C5'
CONECT     H'52    1 C5'
CONECT     H'41    1 C4'
CONECT     H'42    1 C4'
CONECT     H'11    1 C1'
CONECT     H'12    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT     HC81    1 C8
xxCONECT     H2B1    1 O2B
xxCONECT     H1G1    1 O1G
xxCONECT     H2G1    1 O2G
END   
HET    AVP             42
HETNAM     AVP ACYCLOVIR TRIPHOSPHATE
FORMUL      AVP    C8 H14 N5 O12 P3

RESIDUE   AVQ     31
CONECT      CLD    1 CAQ
CONECT      CAQ    3 CLD  CAF  CAR
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAE  CLC  CAH
CONECT      CLC    1 CAO
CONECT      CAH    3 CAO  CAR  HAH
CONECT      CAR    3 CAQ  CAH  CAI
CONECT      CAI    4 CAR  SAM HAI1 HAI2
CONECT      SAM    2 CAI  CAS
CONECT      CAS    3 SAM  NAK  NAL
CONECT      NAK    2 CAS  CAT
CONECT      NAL    2 CAS  NAU
CONECT      NAU    3 NAL  CAT  CAP
CONECT      CAT    3 NAK  NAU  NAJ
CONECT      NAJ    2 CAT  CAN
CONECT      CAN    3 NAJ  CAA  CAG
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CAG    3 CAN  CAP  HAG
CONECT      CAP    3 NAU  CAG  OAB
CONECT      OAB    2 CAP  HAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAB    1 OAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
END   
HET    AVQ             31
HETNAM     AVQ 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOL
HETNAM   2 AVQ O[1,5-A]PYRIMIDIN-7-OL
FORMUL      AVQ    C13 H10 Cl2 N4 O1 S1

RESIDUE   AVR     34
CONECT      C      3 O    C3   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C    C2   C4
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 N1   C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      C10    4 C2   C11  C12  H10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C10  H12 H12A H12B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    AVR             34
HETSYN     AVR (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)p
HETSYN   2 AVR ropan-1-one
HETNAM     AVR (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin
HETNAM   2 AVR -3-yl]propan-1-one
FORMUL      AVR    C13 H17 N3 O1

RESIDUE   AVU     57
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5R
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C1R    4 C2R  O4R  H1R H1RA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      C2R    4 C1R  F2R  C3R  H2R
CONECT      F2R    1 C2R
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3R    4 C2R  O3R  C4R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4R    4 C3R  O4R  C5R  H4R
CONECT      O4R    2 C1R  C4R
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5R    4 C4R  O5R  H5R H5RA
CONECT      O5R    2 PB   C5R
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H2R    1 C2R
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H4'    1 C4'
CONECT      H4R    1 C4R
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
END   
HET    AVU             57
HETSYN     AVU arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose,
HETSYN   2 AVU  ara-2'F-ADPR
HETNAM     AVU [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 AVU etrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydro
HETNAM   3 AVU xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AVU    C15 H22 F1 N5 O12 P2

RESIDUE   AVV     58
CONECT      PA     4 O1A  O2A  O3  O5'A
CONECT      PN     4 O1N  O2N  O3  O5'N
CONECT      F1A    1 C2A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HAO1
CONECT      O1N    2 PN  HNO1
CONECT      C2A    3 F1A  N1A  N3A
CONECT      O2A    1 PA
CONECT      O2N    1 PN
CONECT      O3     2 PA   PN
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT     C1'N    4C2'N O4'N HC1A HC1B
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2'
CONECT     C2'N    4C1'N O2'N C3'N HC2A
CONECT     O2'N    2C2'N HO2A
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3'
CONECT     C3'N    4C2'N O3'N C4'N HC3A
CONECT     O3'N    2C3'N HO3A
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT     C4'N    4C3'N O4'N C5'N HC4A
CONECT     O4'N    2C1'N C4'N
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT     C5'N    4C4'N O5'N HC5B HC5C
CONECT     O5'N    2 PN  C5'N
xxCONECT     HAO1    1 O1A
xxCONECT     HNO1    1 O1N
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      HC8    1 C8A
CONECT     HC1'    1C1'A
CONECT     HC1A    1C1'N
CONECT     HC1B    1C1'N
CONECT     HC2'    1C2'A
CONECT     HO2'    1O2'A
CONECT     HC2A    1C2'N
CONECT     HO2A    1O2'N
CONECT     HC3'    1C3'A
CONECT     HO3'    1O3'A
CONECT     HC3A    1C3'N
CONECT     HO3A    1O3'N
CONECT     HC4'    1C4'A
CONECT     HC4A    1C4'N
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT     HC5B    1C5'N
CONECT     HC5C    1C5'N
END   
HET    AVV             58
HETSYN     AVV 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI
HETNAM     AVV [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-d
HETNAM   2 AVV ihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dih
HETNAM   3 AVV ydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphat
HETNAM   4 AVV e
FORMUL      AVV    C15 H22 F1 N5 O13 P2

RESIDUE   AVW     57
CONECT      PA     4 O1A  O2A  O3  O5'A
CONECT      PN     4 O1N  O2N  O3  O5'N
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      O1N    1 PN
CONECT      C2A    3 N1A  N3A  HC2
CONECT      O2A    2 PA  HAO2
CONECT      O2N    2 PN  HNO2
CONECT      O3     2 PA   PN
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT     C1'N    4C2'N O4'N HC1A HC1B
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2'
CONECT     C2'N    4C1'N F2'N C3'N HC2A
CONECT     F2'N    1C2'N
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3'
CONECT     C3'N    4C2'N O3'N C4'N HC3A
CONECT     O3'N    2C3'N HO3A
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT     C4'N    4C3'N O4'N C5'N HC4A
CONECT     O4'N    2C1'N C4'N
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT     C5'N    4C4'N O5'N HC5B HC5C
CONECT     O5'N    2 PN  C5'N
CONECT      HC2    1 C2A
xxCONECT     HAO2    1 O2A
xxCONECT     HNO2    1 O2N
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      HC8    1 C8A
CONECT     HC1'    1C1'A
CONECT     HC1A    1C1'N
CONECT     HC1B    1C1'N
CONECT     HC2'    1C2'A
CONECT     HO2'    1O2'A
CONECT     HC2A    1C2'N
CONECT     HC3'    1C3'A
CONECT     HO3'    1O3'A
CONECT     HC3A    1C3'N
CONECT     HO3A    1O3'N
CONECT     HC4'    1C4'A
CONECT     HC4A    1C4'N
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT     HC5B    1C5'N
CONECT     HC5C    1C5'N
END   
HET    AVW             57
HETSYN     AVW ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ri
HETSYN   2 AVW bo-2'F-ADPR
HETNAM     AVW [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 AVW etrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydro
HETNAM   3 AVW xytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      AVW    C15 H22 F1 N5 O12 P2

RESIDUE   AVX     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR15
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   N11  C14
CONECT      N11    2 C10  N12
CONECT      N12    3 N11  C13  C16
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C10  C13  H14
CONECT     BR15    1 C4
CONECT      C16    4 N12  H16 H16A H16B
CONECT      N17    3 C13 HN17 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    AVX             27
HETNAM     AVX 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-
HETNAM   2 AVX amine
FORMUL      AVX    C11 H10 Br1 N3 O2

RESIDUE   AW0     70
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBH
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBD  HAC HACA HACB
CONECT      OAE    1 CAX
CONECT      OAF    2 CBE HOAF
CONECT      OAG    2 CBF HOAG
CONECT      CAI    3 CAK  CAY  HAI
CONECT      CAJ    3 CAL  CAY  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAL    3 CAJ  CBA  HAL
CONECT      CAN    4 CAO  CAP  HAN HANA
CONECT      CAO    4 CAN  NAU  HAO HAOA
CONECT      CAP    4 CAN  NBI  HAP HAPA
CONECT      CAQ    4 CBG  NBI  HAQ HAQA
CONECT      NAU    3 CAO  CAX HNAU
CONECT      NAV    3 CAX  CBA HNAV
CONECT      OAW    2 CBG  CBH
CONECT      CAX    3 OAE  NAU  NAV
CONECT      CAY    3 CAA  CAI  CAJ
CONECT      CBA    3 CAK  CAL  NAV
CONECT      CBD    4 CAB  CAC  NBI  HBD
CONECT      CBE    4 OAF  CBF  CBG  HBE
CONECT      CBF    4 OAG  CBE  CBH  HBF
CONECT      CBG    4 CAQ  OAW  CBE  HBG
CONECT      CBH    4 N9   OAW  CBF  HBH
CONECT      NBI    3 CAP  CAQ  CBD
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    AW0             70
HETNAM     AW0 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propy
HETNAM   2 AW0 l)(propan-2-yl)amino]adenosine
FORMUL      AW0    C24 H34 N8 O4

RESIDUE   AW1     79
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBJ
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAC    4 CBM  HAC HACA HACB
CONECT      CAD    4 CBM  HAD HADA HADB
CONECT      CAE    4 CBM  HAE HAEA HAEB
CONECT      OAG    1 CAZ
CONECT      OAH    2 CBG HOAH
CONECT      OAI    2 CBH HOAI
CONECT      CAK    3 CAM  CBB  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAQ    4 CAP  NAW  HAQ HAQA
CONECT      CAR    4 CAP  NBK  HAR HARA
CONECT      CAS    4 CBI  NBK  HAS HASA
CONECT      NAW    3 CAQ  CAZ HNAW
CONECT      NAX    3 CAZ  CBB HNAX
CONECT      OAY    2 CBI  CBJ
CONECT      CAZ    3 OAG  NAW  NAX
CONECT      CBB    3 CAK  CAL  NAX
CONECT      CBC    3 CAM  CAN  CBM
CONECT      CBF    4 CAA  CAB  NBK  HBF
CONECT      CBG    4 OAH  CBH  CBI  HBG
CONECT      CBH    4 OAI  CBG  CBJ  HBH
CONECT      CBI    4 CAS  OAY  CBG  HBI
CONECT      CBJ    4 N9   OAY  CBH  HBJ
CONECT      NBK    3 CAR  CAS  CBF
CONECT      CBM    4 CAC  CAD  CAE  CBC
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
END   
HET    AW1             79
HETNAM     AW1 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(pr
HETNAM   2 AW1 opan-2-yl)amino]-5'-deoxyadenosine
FORMUL      AW1    C27 H40 N8 O4

RESIDUE   AW2     80
CONECT      BR9    1 C08
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  N11
CONECT      C07    3 C02  C06  C08
CONECT      C08    3 BR9  C07  C10
CONECT      C10    3 C08  N11  H10
CONECT      N11    3 C06  C10  C12
CONECT      C12    4 N11  O13  C39  H12
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  C37  H14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17  C34
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  N22  O33
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    4 C26  C28  C29  C30
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C31    3 C26  C32  H31
CONECT      C32    3 C23  C31  H32
CONECT      O33    1 C21
CONECT      C34    4 N16  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C37    4 C14  O38  C39  H37
CONECT      O38    2 C37 HO38
CONECT      C39    4 C12  C37  O40  H39
CONECT      O40    2 C39 HO40
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     HO38    1 O38
CONECT      H39    1 C39
CONECT     HO40    1 O40
END   
HET    AW2             80
HETNAM     AW2 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}
HETNAM   2 AW2 propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl
HETNAM   3 AW2 }-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      AW2    C28 H40 Br1 N7 O4

RESIDUE   AW3     71
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBJ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAD
CONECT      BRH    1 CBB
CONECT      CAA    4 CBK  HAA HAAA HAAB
CONECT      CAB    4 CBK  HAB HABA HABB
CONECT      CAC    4 CBK  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      OAE    1 CAY
CONECT      OAF    2 CBF HOAF
CONECT      OAG    2 CBG HOAG
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CBB  NBJ  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  NAU  HAP HAPA
CONECT      CAQ    4 CAO  NAV  HAQ HAQA
CONECT      CAR    4 NAU  CBH  HAR HARA
CONECT      NAU    3 CAP  CAR HNAU
CONECT      NAV    3 CAQ  CAY HNAV
CONECT      NAW    3 CAY  CBA HNAW
CONECT      OAX    2 CBH  CBI
CONECT      CAY    3 OAE  NAV  NAW
CONECT      CBA    3 CAJ  CAK  NAW
CONECT      CBB    3 C5   BRH  CAN
CONECT      CBC    3 CAL  CAM  CBK
CONECT      CBF    4 OAF  CBG  CBH  HBF
CONECT      CBG    4 OAG  CBF  CBI  HBG
CONECT      CBH    4 CAR  OAX  CBF  HBH
CONECT      CBI    4 OAX  CBG  NBJ  HBI
CONECT      NBJ    3 C4   CAN  CBI
CONECT      CBK    4 CAA  CAB  CAC  CBC
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    AW3             71
HETNAM     AW3 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}
HETNAM   2 AW3 propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[
HETNAM   3 AW3 2,3-d]pyrimidin-4-amine
FORMUL      AW3    C25 H34 Br1 N7 O4

RESIDUE   AWH     45
CONECT      O5     1 C19
CONECT      C19    3 O5   O6   C18
CONECT      O6     2 C19  H6
CONECT      C18    3 C19  C17  C20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C20    3 C18  C14  H20
CONECT      C14    3 C15  C20  N2
CONECT      N2     2 C14  C13
CONECT      C13    3 N2   N1   S
CONECT      N1     3 C13  C1   C2
CONECT      C1     4 N1  H11C H12C H13C
CONECT      S      2 C13  C3
CONECT      C3     3 S    C2   C4
CONECT      C2     3 N1   C3   O1
CONECT      O1     1 C2
CONECT      C4     3 C3   C5   H4C
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   O2   C9
CONECT      O2     2 C10  C11
CONECT      C11    4 O2   C12 H111 H112
CONECT      C12    3 C11  O4   O3
CONECT      O4     2 C12  H4
CONECT      O3     1 C12
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   HA
CONECT      H6     1 O6
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4C    1 C4
CONECT      HA     1 C6
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H4     1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    AWH             45
HETSYN     AWH 3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4
HETSYN   2 AWH -oxothiazolidin-2-ylidene)amino)benzoic acid
HETNAM     AWH 3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]meth
HETNAM   2 AWH ylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-yli
HETNAM   3 AWH dene]amino]benzoic acid
FORMUL      AWH    C20 H16 N2 O6 S1

RESIDUE   AX1     31
CONECT      CAG    3 CAQ  CAO  HAG
CONECT      CAQ    3 CAG  OAM  CAP
CONECT      OAM    2 CAQ  CAH
CONECT      CAH    4 OAM  OAL  HAH HAHA
CONECT      OAL    2 CAH  CAP
CONECT      CAP    3 CAQ  OAL  CAF
CONECT      CAF    3 CAP  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAG  CAE  CAS
CONECT      CAS    3 CAO  NAK  CAR
CONECT      NAK    3 CAS  CAU HNAK
CONECT      CAU    3 NAK  NAI  CAV
CONECT      NAI    2 CAU  CAN
CONECT      CAN    3 NAI  NAB  NAJ
CONECT      NAB    3 CAN HNAB HNAA
CONECT      NAJ    3 CAN  CAT HNAJ
CONECT      CAT    3 NAJ  OAC  CAV
CONECT      OAC    1 CAT
CONECT      CAV    3 CAU  CAT  CAR
CONECT      CAR    3 CAS  CAV  CAD
CONECT      CAD    2 CAR  NAA
CONECT      NAA    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT     HNAK    1 NAK
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAJ    1 NAJ
END   
HET    AX1             31
HETNAM     AX1 2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-p
HETNAM   2 AX1 yrrolo[2,3-d]pyrimidine-5-carbonitrile
FORMUL      AX1    C14 H9 N5 O3

RESIDUE   AX2     15
CONECT      C2     3 N7   N3   N1
CONECT      C4     3 N5   N9   N3
CONECT      C6     3 N8   N5   N1
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C6   HN8 HN8A
CONECT      N5     2 C4   C6
CONECT      N9     3 C4   HN9 HN9A
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    AX2             15
HETSYN     AX2 Melamine
HETNAM     AX2 1,3,5-triazine-2,4,6-triamine
FORMUL      AX2    C3 H6 N6

RESIDUE   AX3     22
CONECT      CAC    4 CAD  CAL  HAC HACA
CONECT      CAD    4 CAC  CAL  HAD HADA
CONECT      CAL    4 CAC  CAD  NAH  HAL
CONECT      NAH    3 CAL  CAK HNAH
CONECT      CAK    3 NAH  NAG  NAF
CONECT      NAG    2 CAK  CAJ
CONECT      NAF    2 CAK  CAI
CONECT      CAI    3 NAF  NAA  NAE
CONECT      NAA    3 CAI HNAA HNAB
CONECT      NAE    2 CAI  CAJ
CONECT      CAJ    3 NAG  NAE  NAB
CONECT      NAB    3 CAJ HNAC HNAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAL    1 CAL
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX3             22
HETNAM     AX3 N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
FORMUL      AX3    C6 H10 N6

RESIDUE   AX4     28
CONECT      C4     3 C5   N3   SAK
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAD    3 CAF  CAL  HAD
CONECT      CAL    3 CAD  CAA  CAE
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAE    3 CAL  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAF  CAG  SAK
CONECT      SAK    2 C4   CAO
CONECT      C2     3 N1   N3   NAC
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAB    3 C6  HNAB HNAD
CONECT      H5     1 C5
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAB    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX4             28
HETNAM     AX4 6-[(4-methylphenyl)sulfanyl]pyrimidine-2,4-diamine
FORMUL      AX4    C11 H12 N4 S1

RESIDUE   AX5     28
CONECT      C4     3 C5   N3   SAL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  CAI
CONECT      CAI    4 CAN  SAL  HAI HAIA
CONECT      SAL    2 C4   CAI
CONECT      C2     3 N1   N3   NAB
CONECT      NAB    3 C2  HNAB HNAA
CONECT      NAA    3 C6  HNAC HNAD
CONECT      H5     1 C5
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAC    1 NAA
CONECT     HNAD    1 NAA
END   
HET    AX5             28
HETNAM     AX5 6-(benzylsulfanyl)pyrimidine-2,4-diamine
FORMUL      AX5    C11 H12 N4 S1

RESIDUE   AX6     32
CONECT      C4     3 C5   N3   SAM
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   NAB
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAL    2 CAA  CAP
CONECT      CAP    3 OAL  CAG  CAF
CONECT      CAG    3 CAP  CAE  HAG
CONECT      CAE    3 CAG  CAO  HAE
CONECT      CAF    3 CAP  CAD  HAF
CONECT      CAD    3 CAF  CAO  HAD
CONECT      CAO    3 CAE  CAD  CAI
CONECT      CAI    4 CAO  SAM  HAI HAIA
CONECT      SAM    2 C4   CAI
CONECT      C2     3 N1   N3   NAC
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAB    3 C6  HNAB HNAD
CONECT      H5     1 C5
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAB    1 NAB
CONECT     HNAD    1 NAB
END   
HET    AX6             32
HETNAM     AX6 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine
FORMUL      AX6    C12 H14 N4 O1 S1

RESIDUE   AX7     17
CONECT      NAF    3 CAI  CAH HNAF
CONECT      CAI    3 NAF  CAD  CAJ
CONECT      CAD    3 CAI  CAB  HAD
CONECT      CAB    3 CAD  CAC  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAJ    3 CAI  CAE  NAG
CONECT      NAG    2 CAJ  CAH
CONECT      CAH    3 NAF  NAG  NAA
CONECT      NAA    3 CAH HNAA HNAB
CONECT     HNAF    1 NAF
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    AX7             17
HETNAM     AX7 1H-benzimidazol-2-amine
FORMUL      AX7    C7 H7 N3

RESIDUE   AX8     30
CONECT      CAJ    3 CAO  CAM  HAJ
CONECT      CAO    3 CAJ CLAC  CAN
CONECT     CLAC    1 CAO
CONECT      CAN    3 CAO CLAB  CAG
CONECT     CLAB    1 CAN
CONECT      CAG    3 CAN  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    3 CAJ  CAF  CAK
CONECT      CAK    4 CAM  NAS  HAK HAKA
CONECT      NAS    3 CAK  CAR  CAP
CONECT      CAR    3 NAS  CAI  CAQ
CONECT      CAI    3 CAR  CAE  HAI
CONECT      CAE    3 CAI  CAD  HAE
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAH    3 CAD  CAQ  HAH
CONECT      CAQ    3 CAR  CAH  NAL
CONECT      NAL    2 CAQ  CAP
CONECT      CAP    3 NAS  NAL  NAA
CONECT      NAA    3 CAP HNAA HNAB
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    AX8             30
HETNAM     AX8 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
FORMUL      AX8    C14 H11 Cl2 N3

RESIDUE   AXA     54
CONECT      CAH    3 CAY  CAX  HAH
CONECT      CAY    3 CAH  N1   CAZ
CONECT      N1     3 CAY  CAV  HN1
CONECT      CAV    3 N1   OAC  CAM
CONECT      OAC    1 CAV
CONECT      CAM    4 CAV  OAS  HAM HAMA
CONECT      OAS    2 CAM  CAZ
CONECT      CAZ    3 CAY  OAS  CAG
CONECT      CAG    3 CAZ  CAF  HAG
CONECT      CAF    3 CAG  CAX  HAF
CONECT      CAX    3 CAH  CAF  CAL
CONECT      CAL    4 CAX  N2   HAL HALA
CONECT      N2     3 CAL  CAW  HN2
CONECT      CAW    3 N2   OAD  CBB
CONECT      OAD    1 CAW
CONECT      CBB    3 CAW  N3   N4
CONECT      N3     2 CBB  CBE
CONECT      N4     3 CBB  CBD  HN4
CONECT      CBD    3 N4   OAE  CBF
CONECT      OAE    1 CBD
CONECT      CBF    3 CBD  CBC  CBE
CONECT      CBC    3 CBF  CBA  CBG
CONECT      CBE    3 N3   CBF  SAT
CONECT      SAT    2 CBE  CBA
CONECT      CBA    3 CBC  SAT  CAJ
CONECT      CAJ    4 CBA  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAK    4 CAI  CBG  HAK HAKA
CONECT      CBG    4 CBC  CAK  CAN  HBG
CONECT      CAN    4 CBG  CAU  HAN HANA
CONECT      CAU    3 CAN  OAB  N5
CONECT      OAB    1 CAU
CONECT      N5     3 CAU  HN5 HN5A
CONECT      HAH    1 CAH
CONECT      HN1    1 N1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HBG    1 CBG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    AXA             54
HETNAM     AXA (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro
HETNAM   2 AXA -2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1
HETNAM   3 AXA ]benzothieno[2,3-d]pyrimidine-2-carboxamide
FORMUL      AXA    C22 H21 N5 O5 S1

RESIDUE   AXB     58
CONECT      N1     3 CAZ  HN1 HN1A
CONECT      CAZ    3 N1   CBF  CBD
CONECT      CBF    3 CAZ  OAD  CBG
CONECT      OAD    1 CBF
CONECT      CBG    3 CBF  OAE  CBD
CONECT      OAE    1 CBG
CONECT      CBD    3 CAZ  CBG  N2
CONECT      N2     3 CBD  CAM  CAP
CONECT      CAM    4 N2   CAK  HAM HAMA
CONECT      CAK    4 CAM  CAX  HAK HAKA
CONECT      CAP    4 N2   CAY  HAP HAPA
CONECT      CAY    3 CAP  CAJ  CAX
CONECT      CAJ    3 CAY  CAW  HAJ
CONECT      CAX    3 CAK  CAY  CAI
CONECT      CAI    3 CAX  CAH  HAI
CONECT      CAH    3 CAI  CAW  HAH
CONECT      CAW    3 CAJ  CAH  CAO
CONECT      CAO    4 CAW  N3   HAO HAOA
CONECT      N3     3 CAO  CAV  HN3
CONECT      CAV    3 N3   OAB  CBB
CONECT      OAB    1 CAV
CONECT      CBB    3 CAV  N4   N5
CONECT      N4     2 CBB  CBH
CONECT      CBH    3 N4   SAU  CBI
CONECT      SAU    2 CBH  CBA
CONECT      CBA    3 SAU  CAQ  CBC
CONECT      CAQ    4 CBA  SBK  HAQ HAQA
CONECT      SBK    4 CAQ  OAF  OAG  CAN
CONECT      OAF    1 SBK
CONECT      OAG    1 SBK
CONECT      CAN    4 SBK  CAL  HAN HANA
CONECT      CAL    4 CAN  CBC  HAL HALA
CONECT      CBC    3 CBA  CAL  CBI
CONECT      CBI    3 CBH  CBC  CBE
CONECT      CBE    3 CBI  OAC  N5
CONECT      OAC    1 CBE
CONECT      N5     3 CBB  CBE  HN5
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HN3    1 N3
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HN5    1 N5
END   
HET    AXB             58
HETNAM     AXB N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tet
HETNAM   2 AXB rahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydr
HETNAM   3 AXB o-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-car
HETNAM   4 AXB boxamide 7,7-dioxide
FORMUL      AXB    C24 H21 N5 O6 S2

RESIDUE   AXC     39
CONECT      CAN    4 CAL HAN1 HAN2 HAN3
CONECT      CAL    3 CAN  NAM  NAK
CONECT      NAM    2 CAL  CAJ
CONECT      NAK    2 CAL  NAI
CONECT      NAI    3 NAK  CAJ  CAH
CONECT      CAJ    3 NAM  NAI  CAE
CONECT      CAE    3 CAJ  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  NAG
CONECT      NAG    2 CAD  CAH
CONECT      CAH    3 NAI  NAG  SAO
CONECT      SAO    2 CAH  CAP
CONECT      CAP    4 SAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  NAU  NAR
CONECT      NAU    2 CAQ  CAT
CONECT      CAT    3 NAU  CAY  CAS
CONECT      CAY    3 CAT  CAX  HAY
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAW  CAS  HAV
CONECT      CAS    3 CAT  CAV  NAR
CONECT      NAR    3 CAQ  CAS  HAR
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAR    1 NAR
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
END   
HET    AXC             39
HETNAM     AXC 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]
HETNAM   2 AXC TRIAZOLO[1,5-C]QUINAZOLINE
FORMUL      AXC    C18 H14 N6 S1

RESIDUE   AXD     58
CONECT      N1     3 C2   C17  HN1
CONECT      C2     4 N1   C3   C7   C26
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C18
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C2   C6   H71  H72
CONECT      C8     4 N9   C12  C24  H8
CONECT      N9     3 C8   C10  C15
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C8   C11 H121 H122
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13 H141 H142
CONECT      C15    3 N9   O16  C17
CONECT      O16    1 C15
CONECT      C17    4 N1   C15 H171 H172
CONECT      C18    3 N5   C19  N23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    2 C8   C25
CONECT      C25    2 C24  H25
CONECT      C26    4 C2  H261 H262 H263
CONECT      C27    3 C20  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HO28    1 O28
END   
HET    AXD             58
HETNAM     AXD 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1
HETNAM   2 AXD -YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTI
HETNAM   3 AXD NIC ACID
FORMUL      AXD    C21 H29 N5 O3

RESIDUE   AXF     76
CONECT      C2     4 C4   S1   C14  H2
CONECT      C4     4 C2   N6   C17  H4
CONECT      S1     2 C2   C38
CONECT      N6     3 C4   C8   HN6
CONECT      C8     4 N6   C11  H81  H82
CONECT      C11    4 C8   C14 H111 H112
CONECT      C14    4 C2   C11 H141 H142
CONECT      C17    3 C4   N18  O76
CONECT      N18    3 C17  C20  H18
CONECT      C20    4 N18  C22  C72  H20
CONECT      C22    3 C20  N23  O71
CONECT      N23    3 C22  C25  H23
CONECT      C25    4 N23  C27  C41  H25
CONECT      C27    4 C25  S30 H271 H272
CONECT      S30    2 C27  C31
CONECT      C31    4 S30  C34 H311 H312
CONECT      C34    3 C31  C36  H34
CONECT      C36    3 C34  C38  H36
CONECT      C38    4 S1   C36 H381 H382
CONECT      C41    4 C25  O43  C45  H41
CONECT      O43    2 C41  H43
CONECT      C45    4 C41  C48 H451 H452
CONECT      C48    4 C45  C50  C54  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C54    3 C48  O55  N56
CONECT      O55    1 C54
CONECT      N56    3 C54  C58  H56
CONECT      C58    4 N56  C61 H581 H582
CONECT      C61    4 C58  C64 H611 H612
CONECT      C64    4 C61  C67 H641 H642
CONECT      C67    4 C64 H671 H672 H673
CONECT      O71    1 C22
CONECT      C72    4 C20 H721 H722 H723
CONECT      O76    1 C17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT      H43    1 O43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H56    1 N56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
END   
HET    AXF             76
HETNAM     AXF (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S
HETNAM   2 AXF ,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14
HETNAM   3 AXF ,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TR
HETNAM   4 AXF IAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE
FORMUL      AXF    C24 H42 N4 O4 S2

RESIDUE   AXI     46
CONECT      O81    1 C80
CONECT      C80    3 O81  N82  C23
CONECT      N82    3 C80  C88  H82
CONECT      C88    4 N82 H881 H882 H883
CONECT      C23    3 C80  C22  C18
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C18    3 C23  C19  S24
CONECT      C19    3 C20  C18  H19
CONECT      S24    2 C18  C07
CONECT      C07    3 S24  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C12    3 C07  C11  H12
CONECT      C11    3 C12  N15  C10
CONECT      N15    2 C11  N14
CONECT      N14    3 N15  C13  H14
CONECT      C13    3 N14  C10  C16
CONECT      C10    3 C09  C11  C13
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C02  H17
CONECT      C02    3 C17  N03  C01
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C01  H06
CONECT      C01    3 C02  C06  H01
CONECT      H82    1 N82
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H883    1 C88
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H09    1 C09
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
END   
HET    AXI             46
HETSYN     AXI N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-Y
HETSYN   2 AXI LSULFANYL)-BENZAMIDE
HETNAM     AXI AXITINIB
FORMUL      AXI    C22 H18 N4 O1 S1

RESIDUE   AXL     46
CONECT      C1     3 O1   C2   HC1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N8   HC2
CONECT      C3     4 C2   S4   N7   HC3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C61  N7   HC6
CONECT      C61    3 C6   O62  O63
CONECT      O62    2 C61 H62O
CONECT      O63    1 C61
CONECT      N7     3 C3   C6   HN7
CONECT      N8     3 C2   C9   HN8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    4 C9   N11  C12  H10
CONECT      N11    3 C10 H111 H112
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C15 H18O
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HC6    1 C6
CONECT     H62O    1 O62
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H18O    1 O18
END   
HET    AXL             46
HETSYN     AXL AMOXICILLIN, bound form
HETNAM     AXL 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-E
HETNAM   2 AXL THYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      AXL    C16 H21 N3 O5 S1

RESIDUE   AXM     34
CONECT      O28    1 C27
CONECT      C27    3 O28  N29  C26
CONECT      N29    3 C27  O30  H1
CONECT      O30    2 N29  H2
CONECT      C26    4 C27  C5   H3   H4
CONECT      C5     4 C26  C4   C9   C6
CONECT      C4     4 C5   C3   H5   H6
CONECT      C3     4 C4   C2   C10  H7
CONECT      C9     4 C5   C1   H8   H9
CONECT      C1     4 C9   C8   C2   H10
CONECT      C8     4 C1   C7   H11  H12
CONECT      C2     4 C3   C1   H13  H14
CONECT      C6     4 C5   C7   H15  H16
CONECT      C7     4 C8   C6   C10  H17
CONECT      C10    4 C3   C7   H18  H19
CONECT      H1     1 N29
CONECT      H2     1 O30
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C1
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C6
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 C10
END   
HET    AXM             34
HETSYN     AXM Adamantane acetic acid hydroxamate
HETNAM     AXM N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]
HETNAM   2 AXM acetamide
FORMUL      AXM    C12 H19 N1 O2

RESIDUE   AXP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    AXP             41
HETNAM     AXP 4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPY
HETNAM   2 AXP RANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
FORMUL      AXP    C10 H20 N1 O9 P1

RESIDUE   AXQ    100
CONECT      S1     2 C2   C28
CONECT      C2     4 S1   C5   H21  H22
CONECT      C5     4 C2   N7   C55  H5
CONECT      N7     3 C5   C9   HN7
CONECT      C9     3 N7   C10  O54
CONECT      C10    4 C9   N12  C50  H10
CONECT      N12    3 C10  C14  H12
CONECT      C14    3 N12  C15  O49
CONECT      C15    4 C14  C17  N31  H15
CONECT      C17    4 C15  S20 H171 H172
CONECT      S20    2 C17  C21
CONECT      C21    4 S20  C24 H211 H212
CONECT      C24    3 C21  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    4 S1   C26 H281 H282
CONECT      N31    3 C15  C33  H31
CONECT      C33    3 N31  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  C36
CONECT      C36    4 O35  C37  C41  C45
CONECT      C37    4 C36 H371 H372 H373
CONECT      C41    4 C36 H411 H412 H413
CONECT      C45    4 C36 H451 H452 H453
CONECT      O49    1 C14
CONECT      C50    4 C10 H501 H502 H503
CONECT      O54    1 C9
CONECT      C55    4 C5   O57  C59  H55
CONECT      O57    2 C55  H57
CONECT      C59    4 C55  C62 H591 H592
CONECT      C62    4 C59  C64  C68  H62
CONECT      C64    4 C62 H641 H642 H643
CONECT      C68    3 C62  O69  N70
CONECT      O69    1 C68
CONECT      N70    3 C68  C72  H70
CONECT      C72    4 N70  C74  C84  H72
CONECT      C74    4 C72  C76  C80  H74
CONECT      C76    4 C74 H761 H762 H763
CONECT      C80    4 C74 H801 H802 H803
CONECT      C84    3 C72  O85  N86
CONECT      O85    1 C84
CONECT      N86    3 C84  C88  H86
CONECT      C88    4 N86  C91 H881 H882
CONECT      C91    4 C88  C94 H911 H912
CONECT      C94    4 C91  C97 H941 H942
CONECT      C97    4 C94 H971 H972 H973
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 N31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H55    1 C55
CONECT      H57    1 O57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H62    1 C62
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H70    1 N70
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
CONECT      H86    1 N86
CONECT     H881    1 C88
CONECT     H882    1 C88
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
END   
HET    AXQ            100
HETNAM     AXQ {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-M
HETNAM   2 AXQ ETHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-
HETNAM   3 AXQ DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-
HETNAM   4 AXQ CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      AXQ    C31 H55 N5 O7 S2

RESIDUE   AXR     23
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H5   H5A
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O4   C2   O1   H1
CONECT      O1     2 C1   C6
CONECT      C6     4 O1   H6   H6A  H6B
CONECT      HO5    1 O5
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    AXR             23
HETSYN     AXR 1-O-methyl-alpha-D-arabinofuranoside
HETNAM     AXR methyl alpha-D-arabinofuranoside
FORMUL      AXR    C6 H12 O5

RESIDUE   AXT     96
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HA
CONECT      O4     1 C4
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  C38
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O24    1 C24
CONECT      O23    2 C23  HB
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HA     1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HB     1 O23
END   
HET    AXT             96
HETSYN     AXT 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
HETNAM     AXT ASTAXANTHIN
FORMUL      AXT    C40 H52 O4

RESIDUE   AXW     53
CONECT      F22    1 C22
CONECT      C22    3 F22  C23  C21
CONECT      C23    3 C22  C24  H1
CONECT      C24    3 C23  C25  H2
CONECT      C25    3 C24  C26  H3
CONECT      C26    3 C25  C21  H4
CONECT      C21    3 C22  C26  C13
CONECT      C13    4 C21  N12  H5   H6
CONECT      N12    3 C13  C11  H7
CONECT      C11    4 N12  C10  H9   H10
CONECT      C10    4 C11  O09  H11  H12
CONECT      O09    2 C10  C4'
CONECT      C4'    4 O09  C5'  C3'  H13
CONECT      C5'    4 C4'  N1'  H14  H15
CONECT      N1'    3 C5'  C2'  H16
CONECT      C2'    4 N1'  C3'  H18  H19
CONECT      C3'    4 C4'  C2'  C08  H20
CONECT      C08    4 C3'  C06  H21  H22
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H23  H24
CONECT      C03    3 C02  C04  H25
CONECT      C05    3 C06  C04  H26
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H27  H28  H29
CONECT      H1     1 C23
CONECT      H2     1 C24
CONECT      H3     1 C25
CONECT      H4     1 C26
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 N12
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
CONECT      H16    1 N1'
CONECT      H18    1 C2'
CONECT      H19    1 C2'
CONECT      H20    1 C3'
CONECT      H21    1 C08
CONECT      H22    1 C08
CONECT      H23    1 N02
CONECT      H24    1 N02
CONECT      H25    1 C03
CONECT      H26    1 C05
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C07
END   
HET    AXW             53
HETNAM     AXW 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolid
HETNAM   2 AXW in-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      AXW    C20 H27 F1 N4 O1

RESIDUE   AXX     34
CONECT      O5     1 C4
CONECT      C4     3 O5   C2   N6
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     4 C2   C1   H31  H32
CONECT      C1     4 C2   C3   H11  H12
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   S11  C8
CONECT      S11    2 C7   C10
CONECT      C10    3 S11  C18  C9
CONECT      C18    4 C10  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C9  H151 H152
CONECT      C9     3 C10  C15  C8
CONECT      C8     3 C7   C9   C12
CONECT      C12    3 C8   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 H141 H142
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN6    1 N6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    AXX             34
HETNAM     AXX 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BEN
HETNAM   2 AXX ZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      AXX    C13 H16 N2 O2 S1

RESIDUE   AY0     35
CONECT      C1     4 N    H15  H3   H13
CONECT      O2     1 C6
CONECT      O      1 C
CONECT      O4     1 P1
CONECT      O5     2 P1   H4
CONECT      O6     2 P1   H5
CONECT      C2     3 C4   C8   H6
CONECT      C3     3 C5   C8   H7
CONECT      C4     3 C2   C9   H8
CONECT      C5     3 C3   C9   H9
CONECT      N      3 C1   C6   H2
CONECT      O7     2 C8   P1
CONECT      C6     3 O2   N    C10
CONECT      C      3 O    C11  OXT
CONECT      C8     3 C2   C3   O7
CONECT      C9     3 C4   C5   C12
CONECT      C10    4 C6   C11  C12  H10
CONECT      C11    4 C    C10  C12  H11
CONECT      C12    4 C9   C10  C11  H12
CONECT      P1     4 O4   O5   O6   O7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H15    1 C1
CONECT      H3     1 C1
CONECT      H4     1 O5
CONECT      H5     1 O6
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C1
CONECT      H2     1 N
END   
HET    AY0             35
HETNAM     AY0 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)pheny
HETNAM   2 AY0 l]cyclopropanecarboxylic acid
FORMUL      AY0    C12 H14 N1 O7 P1

RESIDUE   AY1     82
CONECT      C1     3 N1   O1   H1
CONECT      C2     3 C3   C7   N1
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      O5     2 C12  HO5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C6   N2   O3   H8
CONECT      C9     4 N2   C10  C17  H9
CONECT      O9     1 C24
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O5   C13  O4   H12
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  C15  O8   H14
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      O1     1 C1
CONECT      O2     2 C7   HO2
CONECT      O3     2 C8   HO3
CONECT      C10    4 C9   C11  O4   H10
CONECT      O4     2 C12  C10
CONECT      O6     2 C15  C17
CONECT      C15    4 C14  O6   C16  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C9   O6   O7   H17
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      O7     2 C17  HO7
CONECT      O8     2 C14  C24
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O9   O8   C25
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO7    1 O7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    AY1             82
HETNAM     AY1 ANTIMYCIN A1
FORMUL      AY1    C27 H44 N2 O9

RESIDUE   AY9     18
CONECT      C1     4 C2   O5  H11C H12C
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O2     1 C2
CONECT      O3     2 C3   H3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    AY9             18
HETNAM     AY9 Ascopyrone M
FORMUL      AY9    C6 H8 O4

RESIDUE   AYA     18
CONECT      N      3 CA   CT   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CT     3 N    OT   CM
CONECT      OT     1 CT
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    AYA             18
HETNAM     AYA N-ACETYLALANINE
FORMUL      AYA    C5 H9 N1 O3

RESIDUE   AYB     70
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    4 CAA  CAO  HAJ HAJA
CONECT      CAO    4 CAJ  OAW  HAO HAOA
CONECT      OAW    2 CAO  CBA
CONECT      CBA    3 OAW  OAD  NAV
CONECT      OAD    1 CBA
CONECT      NAV    3 CBA  CAP HNAV
CONECT      CAP    4 NAV  CAM  HAP HAPA
CONECT      CAM    4 CAP  CAN  HAM HAMA
CONECT      CAN    4 CAM  CB   HAN HANA
CONECT      CB     4 CAN  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    OAY
CONECT      O      1 C
CONECT      OAY    2 C    PBL
CONECT      PBL    4 OAY  OAI  OAF  O5'
CONECT      OAI    1 PBL
CONECT      OAF    2 PBL HOAF
CONECT      O5'    2 PBL  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAV    1 NAV
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HOAF    1 OAF
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    AYB             70
HETSYN     AYB NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE
HETNAM     AYB 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexa
HETNAM   2 AYB noyl}oxy)(hydroxy)phosphoryl]adenosine
FORMUL      AYB    C20 H32 N7 O10 P1

RESIDUE   AYC     26
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  CAB  NAP
CONECT      CAB    4 CAQ HAB1 HAB2 HAB3
CONECT      NAP    3 CAQ  CAR  HAP
CONECT      CAR    4 NAP  CAA  CAU  HAR
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAU    3 CAR  CAM  OXT
CONECT      CAM    4 CAU  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAS HAL1 HAL2
CONECT      CAS    3 CAL  OAG  OAE
CONECT      OAG    2 CAS  HAG
CONECT      OAE    1 CAS
CONECT      OXT    1 CAU
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAP    1 NAP
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 OAG
END   
HET    AYC             26
HETSYN     AYC (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
HETNAM     AYC ALAREMYCIN 2
FORMUL      AYC    C8 H13 N1 O4

RESIDUE   AYD     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    AYD             44
HETNAM     AYD 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PEN
HETNAM   2 AYD T-3-ENYL DIPHOSPHATE
FORMUL      AYD    C11 H20 N4 O7 P2

RESIDUE   AYE     11
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   H3   H3A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    AYE             11
HETSYN     AYE ALLYLAMINE
HETNAM     AYE prop-2-en-1-amine
FORMUL      AYE    C3 H7 N1

RESIDUE   AYG     36
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C1     3 CA1  N2   N3
CONECT      N1     3 CA1 HN11  H2
CONECT      C2     3 CA2  O2   N3
CONECT      N2     2 CA2  C1
CONECT      O2     1 C2
CONECT      C3     3 CA3  O3   OXT
CONECT      N3     3 CA3  C1   C2
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HA1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HN11    1 N1
CONECT      H2     1 N1
CONECT      HXT    1 OXT
END   
HET    AYG             36
HETSYN     AYG PEPTIDE DERIVED CHROMOPHORE
HETNAM     AYG [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 AYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      AYG    C14 H15 N3 O4

RESIDUE   AYH     83
CONECT      N1     3 C3   C49  HN1
CONECT      C3     4 N1   C5   C35  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   C12  H9   H9A
CONECT      C12    4 C9   C14  C18  H12
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C18    3 C12  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C22 HN20
CONECT      C22    4 N20  C25  H22 H22A
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    4 C28  H31 H31A H31B
CONECT      C35    4 C3   C38  H35 H35A
CONECT      C38    3 C35  C39  C47
CONECT      C39    3 C38  C41  H39
CONECT      C41    3 C39  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C47  H45
CONECT      C47    3 C38  C45  H47
CONECT      C49    3 N1   O50  C51
CONECT      O50    1 C49
CONECT      C51    4 C49  C53  C64  H51
CONECT      C53    4 C51  C56  H53 H53A
CONECT      C56    4 C53  C58  C67  H56
CONECT      C58    4 C56  C61  H58 H58A
CONECT      C61    4 C58  C64  H61 H61A
CONECT      C64    4 C51  C61  H64 H64A
CONECT      C67    4 C56  N68  C76  C80
CONECT      N68    3 C67  C70 HN68
CONECT      C70    3 N68  O71  C72
CONECT      O71    1 C70
CONECT      C72    4 C70  H72 H72A H72B
CONECT      C76    4 C67  H76 H76A H76B
CONECT      C80    4 C67  H80 H80A H80B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HN68    1 N68
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     H76B    1 C76
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
END   
HET    AYH             83
HETSYN     AYH (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecar
HETSYN   2 AYH boxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hy
HETSYN   3 AYH droxy-pentyl)-amide
HETNAM     AYH (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)
HETNAM   2 AYH -1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl
HETNAM   3 AYH ]cyclohexanecarboxamide
FORMUL      AYH    C29 H47 N3 O4

RESIDUE   AYI     69
CONECT      CAB    4 NAT  HAB HABA  H31
CONECT      OAH    1 CAZ
CONECT      OAJ    1 CBB
CONECT      OAK    1 PBK
CONECT      OAL    2 PBK HOAL
CONECT      OAM    2 PBK HOAM
CONECT      CAN    3 CAP  CBC  HAN
CONECT      CAO    3 CAQ  CBC  HAO
CONECT      CAP    3 CAN  CBD  HAP
CONECT      CAQ    3 CAO  CBD  HAQ
CONECT      NAT    3 CAB  CAZ  H32
CONECT      OAW    2 CBC  PBK
CONECT      CAZ    3 OAH  NAT  CBH
CONECT      CBB    3 OAJ  CBI  NAV
CONECT      CBC    3 CAN  CAO  OAW
CONECT      CBD    3 CAP  CAQ  CBJ
CONECT      CBH    4 CAZ  CBI  CBJ  HBH
CONECT      CBI    4 CBB  CBH  CBJ  HBI
CONECT      CBJ    4 CBD  CBH  CBI  HBJ
CONECT      PBK    4 OAK  OAL  OAM  OAW
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      OAI    1 CBA
CONECT      CAR    4 CAA  CBE  HAR HARA
CONECT      CAC    4 CBE  HAC HACA HACB
CONECT      NAV    3 CBB  CBG HNAV
CONECT      CBA    3 OAI  CBG  N
CONECT      CBE    4 CAR  CAC  CBG  HBE
CONECT      CBG    4 NAV  CBA  CBE  HBG
CONECT      C      3 O    CA   NAE
CONECT      N      3 CBA  CA   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      NAE    3 C   HNAE HNAA
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HND2 HNDA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
xxCONECT     HOAL    1 OAL
xxCONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      H31    1 CAB
CONECT      H32    1 NAT
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HND2    1 ND2
CONECT     HNDA    1 ND2
END   
HET    AYI             69
HETNAM     AYI (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dic
HETNAM   2 AYI arbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-m
HETNAM   3 AYI ethylcarbamoylcyclopropyl}phenyl) ester
FORMUL      AYI    C22 H32 N5 O9 P1

RESIDUE   AYL     57
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P    CAR
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CAC    3 CAD  CAS  OBF
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAH    3 CAK  CAS  HAH
CONECT      CAJ    3 CAD  CAK  HAJ
CONECT      CAK    3 CAH  CAJ  CAP
CONECT      CAP    4 CAK  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 O2P  CAQ  HAR HARA
CONECT      CAS    3 CAC  CAH  HAS
CONECT      OBF    2 CAC HOBF
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HOBF    1 OBF
END   
HET    AYL             57
HETNAM     AYL 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl
HETNAM   2 AYL }adenosine
FORMUL      AYL    C19 H24 N5 O8 P1

RESIDUE   AYM     44
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      C08    3 C05  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12  C15 H141 H142
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  C24
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    AYM             44
HETNAM     AYM 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-
HETNAM   2 AYM 2-YL)METHYL]ACRYLAMIDE
FORMUL      AYM    C19 H20 N4 O1

RESIDUE   AYQ     67
CONECT      CAA    4 NAU  HAA HAAA  H28
CONECT      OAI    1 CBC
CONECT      OAJ    1 CBD
CONECT      OAM    1 PBL
CONECT      OAK    2 PBL HOAK
CONECT      OAL    2 PBL HOAL
CONECT      CAN    3 CAP  CBE  HAN
CONECT      CAO    3 CAQ  CBE  HAO
CONECT      CAP    3 CAN  CBF  HAP
CONECT      CAQ    3 CAO  CBF  HAQ
CONECT      NAU    3 CAA  CBC  H29
CONECT      OAX    2 CBE  PBL
CONECT      CBC    3 OAI  NAU  CBI
CONECT      CBD    3 OAJ  CBJ  N
CONECT      CBE    3 CAN  CAO  OAX
CONECT      CBF    3 CAP  CAQ  CBK
CONECT      CBI    4 CBC  CBJ  CBK  HBI
CONECT      CBJ    4 CBD  CBI  CBK  HBJ
CONECT      CBK    4 CBF  CBI  CBJ  HBK
CONECT      PBL    4 OAM  OAK  OAL  OAX
CONECT      N      3 CBD  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAV
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HNE2 HNEA
CONECT      NAV    3 C    CBH HNAV
CONECT      CBH    4 NAV  CBA  CAT  HBH
CONECT      CBA    3 CBH  OAG  NAD
CONECT      OAG    1 CBA
CONECT      CAT    4 CBH  CAZ  HAT HATA
CONECT      CAZ    3 CAT  OAF  NAC
CONECT      OAF    1 CAZ
CONECT      NAC    3 CAZ HNAC HNAA
CONECT      NAD    3 CBA HNAD HNAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
xxCONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      H28    1 CAA
CONECT      H29    1 NAU
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNE2    1 NE2
CONECT     HNEA    1 NE2
CONECT     HNAV    1 NAV
CONECT      HBH    1 CBH
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
END   
HET    AYQ             67
HETNAM     AYQ N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonoox
HETNAM   2 AYQ y)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartami
HETNAM   3 AYQ de
FORMUL      AYQ    C21 H29 N6 O10 P1

RESIDUE   AYX     35
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14 H113
CONECT      C14    3 C13  C15 H114
CONECT      C15    3 C10  C14 H115
CONECT      N16    3 C12  O16  O17
CONECT      O16    1 N16
CONECT      O17    1 N16
CONECT     H111    1 C11
CONECT      HN1    1 N1
CONECT     H113    1 C13
CONECT     H114    1 C14
CONECT     H115    1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    AYX             35
HETNAM     AYX 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
FORMUL      AYX    C13 H12 N4 O5 S1

RESIDUE   AZ0     90
CONECT      C11    3 O11  O2   N
CONECT      O11    1 C11
CONECT      O2     2 C11  C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      N      3 C11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   NAL
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      OAE    1 CAD
CONECT      CAD    3 OAE  OAC  CAF
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CAA  HAB HABA
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAF    4 CAD  OAJ  CAG  HAF
CONECT      OAJ    2 CAF HOAJ
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    3 CAG  OAI  NAK
CONECT      OAI    1 CAH
CONECT      NAK    3 CAH  NAL  CAN
CONECT      NAL    3 C1   NAK HNAA
CONECT      CAN    4 NAK  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  CAM  HAO
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAM    4 CAO  HAM HAMA HAMB
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HOAJ    1 OAJ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAA    1 NAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
END   
HET    AZ0             90
HETNAM     AZ0 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl
HETNAM   2 AZ0 )-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazape
HETNAM   3 AZ0 ntadecan-15-oate
FORMUL      AZ0    C30 H48 N4 O8

RESIDUE   AZ1     29
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    AZ1             29
HETNAM     AZ1 AZELAIC ACID
FORMUL      AZ1    C9 H16 O4

RESIDUE   AZ2     52
CONECT      C1     3 C2   C19  C26
CONECT      C2     4 C1   C5   H21  H22
CONECT      C5     4 C2   O7   C15  H51
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C11  H81  H82
CONECT      C11    4 C8  H111 H112 H113
CONECT      C15    3 C5   O16  O18
CONECT      O16    2 C15 H161
CONECT      O18    1 C15
CONECT      C19    3 C1   C21 H191
CONECT      C21    3 C19  C23 H211
CONECT      C23    3 C21  C24  O28
CONECT      C24    3 C23  C26 H241
CONECT      C26    3 C1   C24 H261
CONECT      O28    2 C23  C29
CONECT      C29    4 O28  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    3 C32  C36  C43
CONECT      C36    3 C35  C38 H361
CONECT      C38    3 C36  C40 H381
CONECT      C40    3 C38  C41  O45
CONECT      C41    3 C40  C43 H411
CONECT      C43    3 C35  C41 H431
CONECT      O45    2 C40  S46
CONECT      S46    4 O45  C47  O51  O52
CONECT      C47    4 S46 H471 H472 H473
CONECT      O51    1 S46
CONECT      O52    1 S46
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 O16
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H431    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    AZ2             52
HETSYN     AZ2 AZ 242
HETNAM     AZ2 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ET
HETNAM   2 AZ2 HOXY)PHENYL]PROPANOIC ACID
FORMUL      AZ2    C20 H24 O7 S1

RESIDUE   AZ3     55
CONECT      N2     3 C7   H1   H2
CONECT      C7     3 N2   N1   C3
CONECT      N1     2 C7   H3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C1     3 C2   C6   H5
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C1   C5   O1
CONECT      O1     2 C6   C8
CONECT      C8     4 O1   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    4 C10  C12  H14  H15
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C14  H18  H19
CONECT      C14    4 C13  O2   H20  H21
CONECT      O2     2 C14  C15
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H22
CONECT      C17    3 C16  C18  H23
CONECT      C20    3 C15  C19  H24
CONECT      C19    3 C20  C18  H25
CONECT      C18    3 C17  C19  C21
CONECT      C21    3 C18  N3   N4
CONECT      N3     2 C21  H26
CONECT      N4     3 C21  H27  H28
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C20
CONECT      H25    1 C19
CONECT      H26    1 N3
CONECT      H27    1 N4
CONECT      H28    1 N4
END   
HET    AZ3             55
HETNAM     AZ3 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
FORMUL      AZ3    C21 H28 N4 O2

RESIDUE   AZ5     38
CONECT      C3     3 C2   C4   H3
CONECT      C19    3 C20  N18  H19
CONECT      C21    3 C20  N22  H21
CONECT      C10    3 C9   N11  H10
CONECT      C20    3 C19  C21  F23
CONECT      C9     3 C10  C8   CL2
CONECT      C2     3 C3   C1   N6
CONECT      C4     3 C3   N5   N7
CONECT      C8     3 C9   N13  N7
CONECT      C17    3 C15  N18  N22
CONECT      C12    3 N11  N13  N14
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C17  C16  N14  H15
CONECT      N18    2 C19  C17
CONECT      N22    2 C21  C17
CONECT      N11    2 C10  C12
CONECT      N13    2 C8   C12
CONECT      N5     3 C4   N6   H5
CONECT      N6     2 C2   N5
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C12  C15  H14
CONECT      F23    1 C20
CONECT      CL2    1 C9
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H5     1 N5
CONECT      H7     1 N7
CONECT      H15    1 C15
CONECT      H14    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AZ5             38
HETNAM     AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(
HETNAM   2 AZ5 5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
FORMUL      AZ5    C14 H14 Cl1 F1 N8

RESIDUE   AZ7     37
CONECT      CL6    1 C5
CONECT      C5     3 CL6  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL5  C2
CONECT      CL5    1 C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N9   C2
CONECT      N9     2 C3   C8
CONECT      C8     3 N9   N7   C10
CONECT      N7     3 C8   C2   H7
CONECT      C2     3 C1   C3   N7
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C19  C12  H11
CONECT      C19    4 C11  C20 H191 H192
CONECT      C20    3 C19  O22  O21
CONECT      O22    1 C20
CONECT      O21    2 C20  H21
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  CL9  C14
CONECT      CL9    1 C15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 O21
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
END   
HET    AZ7             37
HETNAM     AZ7 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL
HETNAM   2 AZ7 -2-YL)BUTANOIC ACID
FORMUL      AZ7    C17 H13 Cl3 N2 O2

RESIDUE   AZA     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 C4   N8   HN9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN9    1 N9
END   
HET    AZA             14
HETNAM     AZA 8-AZAXANTHINE
FORMUL      AZA    C4 H3 N5 O2

RESIDUE   AZB     34
CONECT      C1     4 C17  H1   H1A  H1B
CONECT      N1     2 N2   C13
CONECT      O1     2 C6   HO1
CONECT      N2     2 N1   C9
CONECT      C3     4 C17  H3   H3A  H3B
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C4   C8
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C1   C3   C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    AZB             34
HETNAM     AZB 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
FORMUL      AZB    C15 H16 N2 O1

RESIDUE   AZC     34
CONECT      C1     4 C2   O5   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   O8
CONECT      C9     4 C8   H91  H92  H93
CONECT      O8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    AZC             34
HETNAM     AZC N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      AZC    C9 H16 N2 O7

RESIDUE   AZD     42
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZD             42
HETNAM     AZD 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
FORMUL      AZD    C10 H15 N5 O10 P2

RESIDUE   AZE     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    AZE             50
HETNAM     AZE ALL-TRANS AXEROPHTHENE
FORMUL      AZE    C20 H30

RESIDUE   AZF     22
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N   H2C1 H2C2
CONECT      N      3 C2   N2   H
CONECT      C5     4 C4   C6   N2   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N2     3 N    C5   H2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H      1 N
CONECT      H2     1 N2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    AZF             22
HETNAM     AZF AZAFAGOMINE
FORMUL      AZF    C5 H12 N2 O3

RESIDUE   AZG     15
CONECT      C4     3 N3   C5   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   N9
CONECT      N9     2 C4   N8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
END   
HET    AZG             15
HETSYN     AZG 8-AZAGUANINE
HETNAM     AZG 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL
FORMUL      AZG    C4 H4 N6 O1

RESIDUE   AZH     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   ND  HG1C HG2C
CONECT      ND     2 CG   NE
CONECT      NE     2 ND   NZ
CONECT      NZ     2 NE   HZ
CONECT      C      3 CA   O    OX0
CONECT      O      1 C
CONECT      OX0    2 C    HX0
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HZ     1 NZ
CONECT      HX0    1 OX0
END   
HET    AZH             19
HETNAM     AZH AZIDOHOMOALANINE
FORMUL      AZH    C4 H9 N4 O2 1+

RESIDUE   AZI      3
CONECT      N1     1 N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
END   
HET    AZI              3
HETNAM     AZI AZIDE ION
FORMUL      AZI    N3 1-

RESIDUE   AZK     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     2 CE   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
END   
HET    AZK             25
HETSYN     AZK EPSILON-AZIDO-LYSINE
HETNAM     AZK (S)-2-AMINO-6-AZIDOHEXANOIC ACID
FORMUL      AZK    C6 H14 N4 O1

RESIDUE   AZL     63
CONECT      C23    3 O23  O24  N9
CONECT      O23    1 C23
CONECT      O24    2 C23  C24
CONECT      C24    4 O24  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      N9     3 C23  C15  HN9
CONECT      C15    4 N9   C14  C16  H15
CONECT      C14    3 C15  O14  N8
CONECT      O14    1 C14
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C22    3 C17  C21  H22
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N8     3 C14  C9   C12
CONECT      C9     4 N8   C8   C10  H9
CONECT      C8     3 C9   O8   N7
CONECT      O8     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N8   C11 H121 H122
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   HN6
CONECT      N7     3 C8   N6   HN7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN9    1 N9
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    AZL             63
HETNAM     AZL 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
FORMUL      AZL    C21 H33 N5 O4

RESIDUE   AZM     19
CONECT      C1     3 N3   S1   S2
CONECT      C2     3 N2   N4   S2
CONECT      C3     3 C4   N4   O3
CONECT      C4     4 C3   H41  H42  H43
CONECT      N1     3 S1  HN11 HN12
CONECT      N2     2 C2   N3
CONECT      N3     2 C1   N2
CONECT      N4     3 C2   C3   HN4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C3
CONECT      S1     4 C1   N1   O1   O2
CONECT      S2     2 C1   C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
END   
HET    AZM             19
HETNAM     AZM 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      AZM    C4 H6 N4 O3 S2

RESIDUE   AZN     30
CONECT      C2     3 C4   C5   C1
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C2   C8   C9
CONECT      C5     3 C2   C10  O1
CONECT      C8     3 C4   C6   O2
CONECT      C9     3 C4   C13  H9
CONECT      C10    3 C5   C13  O3
CONECT      C11    3 C14  C6   H11
CONECT      C12    3 C14  C7   H12
CONECT      C14    3 C11  C12  H14
CONECT      C13    3 C9   C10  S1
CONECT      C1     3 C2   C3   O
CONECT      C6     3 C3   C8   C11
CONECT      C7     3 C3   C12  H7
CONECT      O6     2 S1   H6
CONECT      O4     1 S1
CONECT      O3     2 C10  H3
CONECT      O1     2 C5   H1
CONECT      O5     1 S1
CONECT      O      1 C1
CONECT      O2     1 C8
CONECT      S1     4 C13  O6   O4   O5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT      H3     1 O3
CONECT      H1     1 O1
END   
HET    AZN             30
HETNAM     AZN ALIZARIN RED
FORMUL      AZN    C14 H8 O7 S1

RESIDUE   AZO     47
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O1
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   O2
CONECT      N3     2 C10  C11
CONECT      C11    3 N3   N2   H11
CONECT      N2     2 C8   C11
CONECT      O2     2 C10  C12
CONECT      C12    3 O2   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O3   O4
CONECT      O3     1 C19
CONECT      O4     2 C19  C20
CONECT      C20    4 O4  H201 H202 H203
CONECT      C21    3 C18  O5   H21
CONECT      O5     2 C21  C22
CONECT      C22    4 O5  H221 H222 H223
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    AZO             47
HETSYN     AZO AZOXYSTROBIN
HETNAM     AZO METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY
HETNAM   2 AZO }PHENYL)-3-METHOXYACRYLATE
FORMUL      AZO    C22 H17 N3 O5

RESIDUE   AZP     89
CONECT      N      3 CAI  CA   HN
CONECT      CAI    3 N    OAH  OAL
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAE HAG1 HAG2
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  HAF
CONECT      OAL    1 CAI
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    CAT  HAS
CONECT      CAT    4 NAS  CAV  CAU  HAT
CONECT      CAV    4 CAT  CAW HAV1 HAV2
CONECT      CAW    3 CAV  CBF  CBJ
CONECT      CBF    3 CAW  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CAW  CBI  HBJ
CONECT      CAU    3 CAT  OAY  NAX
CONECT      OAY    1 CAU
CONECT      NAX    3 CAU  NAZ  HAX
CONECT      NAZ    3 NAX  CBA  CBK
CONECT      CBA    4 NAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    3 CBB  NBE  OBD
CONECT      NBE    3 CBC HBE1 HBE2
CONECT      OBD    1 CBC
CONECT      CBK    3 NAZ  OBL  CBM
CONECT      OBL    1 CBK
CONECT      CBM    4 CBK  CBO HBM1 HBM2
CONECT      CBO    4 CBM  OBN  CBP  HBO
CONECT      OBN    2 CBO  HBN
CONECT      CBP    3 CBO  OBQ  OBR
CONECT      OBQ    1 CBP
CONECT      OBR    2 CBP  CBS
CONECT      CBS    4 OBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS HBT1 HBT2 HBT3
CONECT      HN     1 N
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HAS    1 NAS
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HAX    1 NAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT      HBO    1 CBO
CONECT      HBN    1 OBN
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBT3    1 CBT
END   
HET    AZP             89
HETNAM     AZP (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-
HETNAM   2 AZP HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7
HETNAM   3 AZP ,10,11-TETRAAZAPENTADECAN-15-OATE
FORMUL      AZP    C32 H43 N5 O9

RESIDUE   AZQ     40
CONECT      C1     3 C2   N3   O1
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     3 C2   N1   O2
CONECT      N1     3 C3   C4   N3
CONECT      C4     3 N1   N2   N4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N3
CONECT      N3     3 C1   N1   C10
CONECT      O1     1 C1
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT      O2     1 C3
CONECT      N4     3 C4   C14  C15
CONECT      C14    4 N4  H141 H142 H143
CONECT      C15    4 N4  H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    AZQ             40
HETNAM     AZQ AZAPROPAZONE
FORMUL      AZQ    C16 H18 N4 O2

RESIDUE   AZR     47
CONECT      C7     4 C18  H7   H7A  H7B
CONECT      S8     2 C25  C26
CONECT      O9     1 C20
CONECT      O10    1 C21
CONECT      O11    2 N14  C23
CONECT      N12    3 S17  C18 HN12
CONECT      N13    3 C19  C21 HN13
CONECT      N14    2 O11  C22
CONECT      N15    2 C24  C26
CONECT      N16    3 C26 HN16 HN1A
CONECT      S17    4 N12  O32  O33  O34
CONECT      C18    4 C7   N12  C19  H18
CONECT      C19    4 N13  C18  C20  H19
CONECT      C20    3 O9   C19  H20
CONECT      C21    3 O10  N13  C22
CONECT      C22    3 N14  C21  C24
CONECT      C23    4 O11  C27  C28  C29
CONECT      C24    3 N15  C22  C25
CONECT      C25    3 S8   C24  H25
CONECT      C26    3 S8   N15  N16
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    4 C23  H28 H28A H28B
CONECT      C29    3 C23  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      O32    1 S17
CONECT      O33    2 S17 HO33
CONECT      O34    1 S17
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT     HN12    1 N12
CONECT     HN13    1 N13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO31    1 O31
CONECT     HO33    1 O33
END   
HET    AZR             47
HETSYN     AZR AZTREONAM, open form
HETNAM     AZR 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S
HETNAM   2 AZR )-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino
HETNAM   3 AZR }oxy)-2-methylpropanoic acid
FORMUL      AZR    C13 H19 N5 O8 S2

RESIDUE   AZS     19
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   CH
CONECT      CH     3 OG   CI   OH
CONECT      CI     3 CH   NJ   HI
CONECT      NJ     2 CI   NK
CONECT      NK     1 NJ
CONECT      OH     1 CH
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HI     1 CI
END   
HET    AZS             19
HETSYN     AZS ASASERINE
HETNAM     AZS O-DIAZOACETYL-L-SERINE
FORMUL      AZS    C5 H7 N3 O4

RESIDUE   AZT     47
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H6     1 C6
END   
HET    AZT             47
HETNAM     AZT 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
FORMUL      AZT    C10 H16 N5 O13 P3

RESIDUE   AZV     69
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAZ  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CAA    4 NAB  CAR  SBC  HAA
CONECT      NAB    3 CAA  CAC  CBA
CONECT      CAC    3 NAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    4 CAC  CAF  HAE HAEA
CONECT      CAF    4 CAE  NAG  CAH  HAF
CONECT      NAG    3 CAF HNAG HNAA
CONECT      CAH    4 CAF  CAI  HAH HAHA
CONECT      CAI    3 CAH  CAJ  CAP
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  FAL  CAM
CONECT      FAL    1 CAK
CONECT      CAM    3 CAK  FAN  CAO
CONECT      FAN    1 CAM
CONECT      CAO    3 CAM  CAP  HAO
CONECT      CAP    3 CAI  CAO  FAQ
CONECT      FAQ    1 CAP
CONECT      CAR    3 CAA  OAS  NAT
CONECT      OAS    1 CAR
CONECT      NAT    3 CAR  CAU HNAT
CONECT      CAU    4 NAT  CAW  HAU HAUA
CONECT      CAV    3 CAW  CBD  HAV
CONECT      CAW    3 CAU  CAV  CAX
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 N    CAY  CBD
CONECT      CBA    4 NAB  CBB  HBA HBAA
CONECT      CBB    4 CBA  SBC  HBB HBBA
CONECT      SBC    2 CAA  CBB
CONECT      CBD    3 CAV  CAZ  HBD
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT     HNAT    1 NAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HOXT    1 OXT
END   
HET    AZV             69
HETNAM     AZV N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)
HETNAM   2 AZV butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}ph
HETNAM   3 AZV enyl)-D-valine
FORMUL      AZV    C26 H31 F3 N4 O4 S1

RESIDUE   AZX     49
CONECT      F29    1 C27
CONECT      C27    4 F29  F30  F31  C24
CONECT      F30    1 C27
CONECT      F31    1 C27
CONECT      C24    4 C27  O25  C26  C23
CONECT      O25    2 C24 HO25
CONECT      C26    4 C24 H261 H262 H263
CONECT      C23    3 C24  O28  N22
CONECT      O28    1 C23
CONECT      N22    3 C23  C18 HN22
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C18  CL1  C20
CONECT      CL1    1 C19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  S12
CONECT      S12    4 C15  O14  O15  C1
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      C1     3 S12  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C11  C10
CONECT      C11    4 N9  H111 H112 H113
CONECT      C10    4 N9  H101 H102 H103
CONECT     HO25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN22    1 N22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    AZX             49
HETNAM     AZX 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHY
HETNAM   2 AZX LPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
FORMUL      AZX    C19 H18 Cl1 F3 N2 O5 S1

RESIDUE   AZY     26
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CD2  CZ   N1
CONECT      N1     2 CE2  N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
END   
HET    AZY             26
HETNAM     AZY 3-AZIDO-L-TYROSINE
FORMUL      AZY    C9 H10 N4 O3

RESIDUE   AZZ     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    2 C3'  N4'
CONECT      N4'    2 N3'  N5'
CONECT      N5'    1 N4'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H5A H5AA H5AB
CONECT      C6     3 N1   C5   H6
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H6     1 C6
END   
HET    AZZ             32
HETSYN     AZZ Azidothymidine; Zidovudine
HETNAM     AZZ 3'-azido-3'-deoxythymidine
FORMUL      AZZ    C10 H13 N5 O4

RESIDUE   B00     33
CONECT      O      1 C1
CONECT      C1     3 O    N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H4   H5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     4 C3   C14  C7   H7
CONECT      C14    4 C6   C7   H8   H9
CONECT      C7     4 C6   C14  C8   H10
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H13
CONECT      C10    3 C11  C9   H14
CONECT      C9     3 C8   C10  H15
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C7
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C9
END   
HET    B00             33
HETNAM     B00 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimid
HETNAM   2 B00 in-4(3H)-one
FORMUL      B00    C14 H15 N3 O1

RESIDUE   B01     50
CONECT      N21    3 C8  HN21 HN2A
CONECT      C8     4 N21  C9   C7   H8
CONECT      C9     3 C8   O25  N22
CONECT      O25    1 C9
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N22    3 C9   C10  C16
CONECT      C10    4 N22  C11  C14  H10
CONECT      C11    3 C10  O26  N23
CONECT      O26    1 C11
CONECT      C14    4 C10  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N22  C15  H16 H16A
CONECT      C12    4 C13  N23  H12 H12A
CONECT      C13    3 C12  C20  N24
CONECT      C17    3 C18  N24  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 CL27
CONECT      C20    3 C13  C19  H20
CONECT      N23    3 C11  C12 HN23
CONECT      N24    2 C13  C17
CONECT     CL27    1 C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN23    1 N23
END   
HET    B01             50
HETNAM     B01 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-proli
HETNAM   2 B01 namide
FORMUL      B01    C20 H23 Cl1 N4 O2

RESIDUE   B02     46
CONECT      O      1 C1
CONECT      C1     3 O    N2   C2
CONECT      N2     3 C1   C5   C4
CONECT      C5     4 N2   H1   H2   H3
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   H4   H5
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   C6
CONECT      C2     3 C1   C3   H6
CONECT      C6     4 C3   C21  C7   H7
CONECT      C21    4 C6   C7   H8   H9
CONECT      C7     4 C6   C21  C8   H10
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  C14
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C14    3 C11  C19  C15
CONECT      C19    3 C14  C18  H15
CONECT      C18    3 C19  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C20  C15
CONECT      C20    4 C16  H18  H19  H20
CONECT      C15    3 C14  C16  H21
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 N3
CONECT      H5     1 N3
CONECT      H6     1 C2
CONECT      H7     1 C6
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C7
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C10
CONECT      H14    1 C9
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C17
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C15
END   
HET    B02             46
HETNAM     B02 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)c
HETNAM   2 B02 yclopropyl]pyrimidin-4(3H)-one
FORMUL      B02    C21 H21 N3 O1

RESIDUE   B03     50
CONECT      N10    3 C8  HN10 HN1A
CONECT      C8     4 N10  C9   C7   H8
CONECT      C9     3 C8   O12  N11
CONECT      O12    1 C9
CONECT      C7     4 C8   C4   H7   H7A
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N11    3 C9   C13  C14
CONECT      C13    4 N11  C17  C15  H13
CONECT      C17    3 C13  O28  N18
CONECT      O28    1 C17
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C14  H16 H16A
CONECT      C14    4 N11  C16  H14 H14A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  C22  N21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N21  H25
CONECT      N21    2 C20  C25
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    B03             50
HETNAM     B03 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
FORMUL      B03    C20 H24 N4 O2

RESIDUE   B04     54
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H8
CONECT      C12    3 C1   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  N26
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C18  C25  C27
CONECT      C27    4 N26  H27 H27A H27B
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    B04             54
HETNAM     B04 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-pr
HETNAM   2 B04 olinamide
FORMUL      B04    C21 H27 N4 O2 1+

RESIDUE   B07     31
CONECT      B      3 C3   OT1  OT2
CONECT      C3     4 B    N4  H31C H32C
CONECT      N4     3 C3   C5   H4
CONECT      O6     1 C5
CONECT      C5     3 N4   O6   C7
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   O15  C13
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      OT1    2 B    HT1
CONECT      OT2    2 B    HT2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HT1    1 OT1
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HT2    1 OT2
END   
HET    B07             31
HETNAM     B07 2,6 DIMETHOXYBENZAMIDOBORONIC ACID
FORMUL      B07    C10 H14 B1 N1 O5

RESIDUE   B08     49
CONECT      CAN    3 CAI  CAW  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAW  HAO
CONECT      CAW    3 CAN  CAO  CAY
CONECT      CAY    3 CAW  CAT  CAQ
CONECT      CAT    3 CAY  CAZ  HAT
CONECT      CAQ    3 CAY  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CAZ  HAR
CONECT      CAZ    3 CAT  CAR  CAX
CONECT      CAX    3 CAZ  CAS  CAP
CONECT      CAS    3 CAX  CAV  HAS
CONECT      CAP    3 CAX  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAV  HAM
CONECT      CAV    3 CAS  CAM  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    1 PBB
CONECT      OAE    2 PBB HOAE
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B08             49
HETSYN     B08 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B08 L]BIS(PHOSPHONIC ACID)
HETNAM     B08 (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ET
HETNAM   2 B08 HYL)-PHOSPHONIC ACID
FORMUL      B08    C20 H20 O7 P2

RESIDUE   B09     21
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   O3   HN1
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 N1   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    B09             21
HETNAM     B09 N-methoxybenzenesulfonamide
FORMUL      B09    C7 H9 N1 O3 S1

RESIDUE   B0D     23
CONECT      F1     1 CX1
CONECT      F2     1 CX5
CONECT      CX1    4 F1   CX2  OX5  HX1
CONECT      CX2    4 CX1  OX2  CX3  HX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4  HX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 F2   CX4  OX5  CX6
CONECT      OX5    2 CX1  CX5
CONECT      CX6    4 CX5  OX6  HX6 HX6A
CONECT      OX6    2 CX6 HOX6
CONECT      HX1    1 CX1
CONECT      HX2    1 CX2
CONECT     HOX2    1 OX2
CONECT      HX3    1 CX3
CONECT     HOX3    1 OX3
CONECT      HX4    1 CX4
CONECT     HOX4    1 OX4
CONECT      HX6    1 CX6
CONECT     HX6A    1 CX6
CONECT     HOX6    1 OX6
END   
HET    B0D             23
HETNAM     B0D (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahyd
HETNAM   2 B0D ro-2H-pyran-3,4,5-triol
FORMUL      B0D    C6 H10 F2 O5

RESIDUE   B0R     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N8   O28
CONECT      N8     3 C7   N9   HN8
CONECT      N9     2 C2   N8
CONECT      N10    3 C5   C11 HN10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  F20
CONECT      C15    3 C14  C16  N21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  F19
CONECT      F19    1 C18
CONECT      F20    1 C14
CONECT      N21    3 C15  S22 HN21
CONECT      S22    4 N21  C23  O26  O27
CONECT      C23    4 S22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      O28    2 C7   C29
CONECT      C29    4 O28  H29 H29A H29B
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN10    1 N10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HN8    1 N8
END   
HET    B0R             46
HETNAM     B0R 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-y
HETNAM   2 B0R l)-3-[(propylsulfonyl)amino]benzamide
FORMUL      B0R    C17 H17 F2 N5 O4 S1

RESIDUE   B0S     45
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  B1   H26  H27
CONECT      B1     3 C13  O2   O3
CONECT      O2     2 B1   H28
CONECT      O3     2 B1   H29
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 O2
CONECT      H29    1 O3
END   
HET    B0S             45
HETNAM     B0S tridecylboronic acid
FORMUL      B0S    C13 H29 B1 O2

RESIDUE   B0T     67
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C22
CONECT      C10    3 C5   C8   C23
CONECT      C11    3 C6   C12  O7
CONECT      C12    3 C8   C11  O6
CONECT      C13    3 C7   N1   O3
CONECT      C14    3 C8   O1   O4
CONECT      C15    3 C25  O2   O5
CONECT      C16    4 C17  H7   H8   H9
CONECT      C17    4 C16  C18  H10  H11
CONECT      C18    4 C17  C19  N1   H12
CONECT      C19    4 C18  H13  H14  H15
CONECT      C20    4 C21  O6   H16  H17
CONECT      C21    4 C20  C26  O7   H18
CONECT      C22    4 C9   N2   H19  H20
CONECT      C23    4 C10  N2   H21  H22
CONECT      C24    4 N2   H23  H24  H25
CONECT      C25    4 C15  C26  H26  H27
CONECT      C26    4 C21  C25  H28  H29
CONECT      N1     3 C13  C18  H30
CONECT      N2     3 C22  C23  C24
CONECT      O1     2 C14  H32
CONECT      O2     1 C15
CONECT      O3     1 C13
CONECT      O4     1 C14
CONECT      O5     2 C15  H33
CONECT      O6     2 C12  C20
CONECT      O7     2 C11  C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 N1
CONECT      H32    1 O1
CONECT      H33    1 O5
END   
HET    B0T             67
HETNAM     B0T (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-m
HETNAM   2 B0T ethyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihyd
HETNAM   3 B0T ro-1,4-benzodioxine-5-carboxylic acid
FORMUL      B0T    C26 H32 N2 O7

RESIDUE   B10     83
CONECT      N1     3 C2   C24  HN1
CONECT      C2     3 N1   C10  C55
CONECT      C10    3 C2   C12  H10
CONECT      C12    3 C10  C19  C14
CONECT      C55    3 C2   C18  O3
CONECT      C18    3 C55  C19  N2
CONECT      C19    3 C12  C18  H19
CONECT      O3     2 C55  C13
CONECT      C13    4 O3   H13 H13A H13B
CONECT      C14    4 C12  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C24    3 N1   O1   N4
CONECT      O1     1 C24
CONECT      N4     3 C24  C25  HN4
CONECT      C25    3 N4   C4   C8
CONECT      C4     3 C25  C5   C26
CONECT      C5     3 C4   C6   C29
CONECT      C6     3 C5   C30  C11
CONECT      C26    3 C4   C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C5   C28  H29
CONECT      C30    3 C6   C8   H30
CONECT      C8     3 C25  C30  H8
CONECT      C11    3 C6   C1   C9
CONECT      C1     3 C11  C33  H1
CONECT      C33    3 C1   C7   H33
CONECT      C7     3 C33  N3   C3
CONECT      N3     2 C7   C9
CONECT      C9     3 C11  N3   H9
CONECT      N2     3 C18  S1   HN2
CONECT      S1     4 N2   O6   O7   C23
CONECT      O6     1 S1
CONECT      O7     1 S1
CONECT      C23    4 S1   H23 H23A H23B
CONECT      C3     4 C7   N5   H3   H3A
CONECT      N5     3 C3   C31  C20
CONECT      C31    4 N5   C21  H31 H31A
CONECT      C20    4 N5   C32  H20 H20A
CONECT      C21    4 C31  O2   H21 H21A
CONECT      C32    4 C20  O2   H32 H32A
CONECT      O2     2 C21  C32
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      HN4    1 N4
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H33    1 C33
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    B10             83
HETNAM     B10 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmeth
HETNAM   2 B10 yl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}
HETNAM   3 B10 methanesulfonamide
FORMUL      B10    C33 H39 N5 O5 S1

RESIDUE   B11     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      C8     4 C5   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  S16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      S16    4 N13  N17  O18  O19
CONECT      N17    3 S16  C20  H17
CONECT      O18    1 S16
CONECT      O19    1 S16
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C22  C27
CONECT      C27    3 O26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      F1     1 C30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    B11             59
HETSYN     B11 4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)P
HETSYN   2 B11 IPERIDINE-1-SULFONAMIDE
HETNAM     B11 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO
HETNAM   2 B11 ]PIPERIDINE-1-SULFONAMIDE
FORMUL      B11    C24 H26 F1 N3 O4 S1

RESIDUE   B12    180
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18  H91
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT      H91    1 C19
END   
HET    B12            180
HETNAM     B12 COBALAMIN
FORMUL      B12    C62 H89 Co1 N13 O14 P1 2+

RESIDUE   B13    178
CONECT      O5     1 P
CONECT      P      4 O5   O4   O2   O3
CONECT      O4     2 P    HO4
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C4R  C2R  H3R
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C5R    4 C4R  O8R  H5R  H1
CONECT      O8R    2 C5R HO8R
CONECT      O6R    2 C4R  C1R
CONECT      C1R    4 O6R  N1B  C2R  H1R
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 N3B  C4B  C8B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  O5B  C6B
CONECT      O5B    2 C5B HO5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2R    4 C3R  C1R  O7R  H2R
CONECT      O7R    2 C2R HO7R
CONECT      O3     2 P    C2P
CONECT      C2P    4 O3   C3P  C1P  H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      C1P    4 C2P  N59 H1P1 H1P2
CONECT      N59    3 C1P  C57 HN59
CONECT      C57    3 N59  O58  C56
CONECT      O58    1 C57
CONECT      C56    4 C57  C55 H561 H562
CONECT      C55    4 C56  C17 H551 H552
CONECT      C17    4 C55  C54  C18  C16
CONECT      C54    4 C17 H541 H542 H543
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 H621 H622
CONECT      O63    1 C61
CONECT      C19    4 C18  C1   N24  H19
CONECT      C1     4 C19  C2   C20  N21
CONECT      C2     4 C1   C3   C26  C25
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     4 C3   C5   N21  H4
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 H331 H332
CONECT      O34    1 C32
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  N29  O28
CONECT      N29    3 C27 H291 H292
CONECT      O28    1 C27
CONECT      C25    4 C2  H251 H252 H253
CONECT      C20    4 C1  H201 H202 H203
CONECT      N21    3 C1   C4   CO
CONECT      N24    3 C19  CO   C16
CONECT      CO     4 N21  N24  N23  N22
CONECT      C16    4 C17  N24  C15  H16
CONECT      C15    3 C16  C53  C14
CONECT      C53    4 C15 H531 H532 H533
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 CO   C14  C11
CONECT      C13    4 C14  C48  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  N52  O51
CONECT      N52    3 C50 H521 H522
CONECT      O51    1 C50
CONECT      C12    4 C13  C46  C47  C11
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C11    4 N23  C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N22  C8
CONECT      N22    3 CO   C9   C6
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  N45  O44
CONECT      N45    3 C43 H451 H452
CONECT      O44    1 C43
CONECT      C7     4 C8   C6   C36  C37
CONECT      C6     3 C5   N22  C7
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
xxCONECT      HO4    1 O4
CONECT      H3R    1 C3R
CONECT      H5R    1 C5R
CONECT     HO8R    1 O8R
CONECT      H1R    1 C1R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HO5B    1 O5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H2R    1 C2R
CONECT     HO7R    1 O7R
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     HN59    1 N59
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H16    1 C16
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H4R    1 C4R
CONECT      H1     1 C5R
END   
HET    B13            178
HETNAM     B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
FORMUL      B13    C60 H88 Co1 N13 O15 P1

RESIDUE   B14     44
CONECT      C1     3 C2   C8A  F10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  F9
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  N6   N18
CONECT      N6     2 C5   C7
CONECT      C7     4 N6   N8   C11  C15
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C1   C4A  N8
CONECT      F9     1 C4
CONECT      F10    1 C1
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C7   C14 H151 H152
CONECT      C16    3 N13  O17  C19
CONECT      O17    1 C16
CONECT      N18    3 C5  H181 H182
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C22  N26
CONECT      N26    1 C25
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    B14             44
HETSYN     B14 AR-C102222
HETNAM     B14 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPER
HETNAM   2 B14 IDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE
FORMUL      B14    C19 H16 F2 N6 O1

RESIDUE   B15     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      C16    3 C14  C15  H16
CONECT      C10    3 C13  N9   O10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C10  C11  C14
CONECT      C14    3 C16  C13  H14
CONECT      C15    3 C16  C12  C17
CONECT      C17    4 C15  N18 H171 H172
CONECT      C19    4 C20  N18 H191 H192
CONECT      C20    3 C19  O3   O5
CONECT      C21    4 C22  N18 H211 H212
CONECT      C22    3 C21  O4   O6
CONECT      N1     3 S   HN11 HN12
CONECT      N9     3 C8   C10  HN9
CONECT      N18    3 C17  C19  C21
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O10    1 C10
CONECT      O3     2 C20  CU
CONECT      O4     2 C22  CU
CONECT      O5     1 C20
CONECT      O6     1 C22
CONECT      S      4 C4   N1   O1   O2
CONECT      CU     2 O3   O4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN9    1 N9
END   
HET    B15             53
HETNAM     B15 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CAR
HETNAM   2 B15 BONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
FORMUL      B15    C20 H21 Cu1 N3 O7 S1

RESIDUE   B16     34
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      P'     4 O1   O1X  O2X  O3X
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 P'   C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 P    C6
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O1X    2 P'  HO1X
CONECT      O2X    1 P'
CONECT      O3X    2 P'  HO3X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
xxCONECT     HO1X    1 O1X
xxCONECT     HO3X    1 O3X
END   
HET    B16             34
HETNAM     B16 1,6-di-O-phosphono-beta-D-glucopyranose
FORMUL      B16    C6 H14 O12 P2

RESIDUE   B17     54
CONECT      S      4 N    O1   O2   C4
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C8  H152 H153
CONECT      C8     4 C15  N1   H81  H82
CONECT      N1     3 C8   C11  C16
CONECT      C11    4 N1   C14 H111 H112
CONECT      C14    3 C11  O3   O4
CONECT      O3     2 C14  CU1
CONECT      O4     1 C14
CONECT      C16    4 N1   C17 H161 H162
CONECT      C17    3 C16  O5   O6
CONECT      O5     2 C17  CU1
CONECT      O6     1 C17
CONECT      CU1    2 O3   O5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    B17             54
HETNAM     B17 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL
HETNAM   2 B17 ]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO
HETNAM   3 B17 ~13~}COPPER
FORMUL      B17    C17 H23 Cu1 N3 O9 S1

RESIDUE   B18     55
CONECT      C01    3 C02  C06  C15
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  N09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C03  C08  C10
CONECT      C08    3 C07  N09  C13
CONECT      N09    3 C04  C08 HN09
CONECT      C10    4 C07  C11  C31  H10
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 C08  N12  O14
CONECT      O14    1 C13
CONECT      C15    3 C01  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  S19  N22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  H20
CONECT      C21    3 C20  N22  C23
CONECT      N22    2 C18  C21
CONECT      C23    3 C21  N24  O25
CONECT      N24    3 C23  C26 HN24
CONECT      O25    1 C23
CONECT      C26    4 N24  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      C31    4 C10 H311 H312 H313
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     HN24    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    B18             55
HETNAM     B18 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3
HETNAM   2 B18 -THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BET
HETNAM   3 B18 A-CARBOLINE-6-CARBOXAMIDE
FORMUL      B18    C21 H24 N6 O3 S1

RESIDUE   B19     44
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C12  O3   O4
CONECT      C12    4 C10 H121 H122 H123
CONECT      O3     2 C10  C2
CONECT      O4     2 C10  C3
CONECT      C3     4 O4   C4   C2   H3
CONECT      C4     4 C3   O5   C5   H4
CONECT      O5     2 C4   C7
CONECT      C7     4 O5   C8   C9   O6
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      O6     2 C7   C5
CONECT      C5     4 C4   O6   C6   H5
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   C2
CONECT      C2     4 O3   C3   O2   C1
CONECT      C1     4 C2   N2   H11  H12
CONECT      N2     3 C1   S1   HN2
CONECT      S1     4 N2   O7   O8   N1
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    B19             44
HETNAM     B19 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH
HETNAM   2 B19 -BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFA
HETNAM   3 B19 MIDE
FORMUL      B19    C12 H22 N2 O7 S1

RESIDUE   B1E     59
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C1   N8   O11
CONECT      N8     3 C7   C9   C33
CONECT      C9     3 N8   N10  H4
CONECT      N10    2 C2   C9
CONECT      O11    1 C7
CONECT      N12    3 C5   C13  H5
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  N20
CONECT      C18    3 C13  C17  H8
CONECT      C19    4 C14  H9   H10  H11
CONECT      N20    3 C17  C21  H12
CONECT      C21    3 N20  C22  O23
CONECT      C22    3 C21  C24  C28
CONECT      O23    1 C21
CONECT      C24    3 C22  C25  H13
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C25  C27  H14
CONECT      C27    3 C26  C28  H15
CONECT      C28    3 C22  C27  H16
CONECT      C29    4 C25  C30  C31  C32
CONECT      C30    2 C29  N34
CONECT      C31    4 C29  H17  H18  H19
CONECT      C32    4 C29  H20  H21  H22
CONECT      C33    4 N8   H23  H24  H25
CONECT      N34    1 C30
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C9
CONECT      H5     1 N12
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C31
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C32
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
END   
HET    B1E             59
HETNAM     B1E 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3
HETNAM   2 B1E ,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
FORMUL      B1E    C27 H25 N5 O2

RESIDUE   B1F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B1F             24
HETNAM     B1F PHENYLALANINE BORONIC ACID
FORMUL      B1F    C8 H12 B1 N1 O2

RESIDUE   B1L     49
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O19    2 C19  H19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 O19
END   
HET    B1L             49
HETSYN     B1L BALANOL ANALOG 1
HETNAM     B1L 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOAT
HETNAM   2 B1L E
FORMUL      B1L    C20 H22 N2 O5

RESIDUE   B1M    177
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C6B  O5M
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C8B  C6B  H7B
CONECT      O5M    2 C5B  C5O
CONECT      C5O    4 O5M HO51 HO52 HO53
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT     HO51    1 C5O
CONECT     HO52    1 C5O
CONECT     HO53    1 C5O
END   
HET    B1M            177
HETSYN     B1M FACTOR IIIM
HETNAM     B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE
FORMUL      B1M    C61 H86 Co1 N13 O15 P1 3+

RESIDUE   B1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    B1P             24
HETSYN     B1P ABASIC DEOXYRIBOSE
HETNAM     B1P 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE
FORMUL      B1P    C5 H11 O7 P1

RESIDUE   B1Q     55
CONECT      N1     3 C2   C5   C13
CONECT      C2     4 N1   C7   C9   H2
CONECT      N3     3 C4   C7   C17
CONECT      C4     4 N3   C6   C8   H4
CONECT      C5     3 N1   C16  O19
CONECT      C6     3 C4   C10  C11
CONECT      C7     4 C2   N3   H7   H7A
CONECT      C8     4 C4   C9   H8   H8A
CONECT      C9     4 C2   C8   N21  H9
CONECT      C10    3 C6   C14  C20
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11  C15  O22
CONECT      C13    4 N1   C18  H13 H13A
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C12  C14  O23
CONECT      C16    4 C5   C18  H16 H16A
CONECT      C17    4 N3   C20  H17 H17A
CONECT      C18    4 C13  C16  C25  H18
CONECT      O19    1 C5
CONECT      C20    4 C10  C17  H20 H20A
CONECT      N21    3 C9  HN21 HN2A
CONECT      O22    2 C12  C27
CONECT      O23    2 C15  C26
CONECT      F24    1 C25
CONECT      C25    4 C18  F24  H25 H25A
CONECT      C26    4 O23  H26 H26A H26B
CONECT      C27    4 O22  H27 H27A H27B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    B1Q             55
HETNAM     B1Q (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,1
HETNAM   2 B1Q 1b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluor
HETNAM   3 B1Q omethyl)pyrrolidin-2-one
FORMUL      B1Q    C20 H28 F1 N3 O3

RESIDUE   B1R     42
CONECT      N1     3 C3   C5   H1
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   H3
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H7
CONECT      C7     4 C2   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  O12  C17
CONECT      O12    1 C11
CONECT      C14    3 RU1  C15  C18
CONECT      C15    3 RU1  C14  C16
CONECT      C16    3 RU1  C15  C17
CONECT      C17    4 RU1  C11  C16  C18
CONECT      C18    3 RU1  C14  C17
CONECT      C19    3 RU1  C20  C23
CONECT      C20    3 RU1  C19  C21
CONECT      C21    3 RU1  C20  C22
CONECT      C22    4 RU1  C21  C23  H16
CONECT      C23    3 RU1  C19  C22
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C22
END   
HET    B1R             42
HETSYN     B1R biotinylruthenocene
HETNAM     B1R [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[
HETNAM   2 B1R (3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-
HETNAM   3 B1R yl]pentanoyl}cyclopentadienyl]ruthenium
FORMUL      B1R    C20 H16 N2 O2 Ru1 S1

RESIDUE   B1T     25
CONECT      OAA    2 CAP HOAA
CONECT      CAP    3 OAA  CAN  CAR
CONECT      CAN    3 CAP CLAE  CAG
CONECT     CLAE    1 CAN
CONECT      CAG    3 CAN  CAL  HAG
CONECT      CAL    3 CAG CLAC  CAI
CONECT     CLAC    1 CAL
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAR    3 CAP  CAI  SAK
CONECT      SAK    2 CAR  CAS
CONECT      CAS    3 SAK  CAJ  CAQ
CONECT      CAJ    3 CAS  CAM  HAJ
CONECT      CAM    3 CAJ CLAD  CAH
CONECT     CLAD    1 CAM
CONECT      CAH    3 CAM  CAO  HAH
CONECT      CAO    3 CAH CLAF  CAQ
CONECT     CLAF    1 CAO
CONECT      CAQ    3 CAS  CAO  OAB
CONECT      OAB    2 CAQ HOAB
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HOAB    1 OAB
END   
HET    B1T             25
HETNAM     B1T 2,2'-sulfanediylbis(4,6-dichlorophenol)
FORMUL      B1T    C12 H6 Cl4 O2 S1

RESIDUE   B1V     35
CONECT      F27    1 C24
CONECT      C24    4 F27  F25  F26  C9
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C9     3 C24  N11  C7
CONECT      N11    2 C9   C1
CONECT      C7     3 C9   C5   H7
CONECT      C5     3 C7   O13  N3
CONECT      O13    2 C5   H13
CONECT      N3     2 C5   C1
CONECT      C1     3 N11  N3   S14
CONECT      S14    2 C1   C15
CONECT      C15    4 S14  C16 H151 H152
CONECT      C16    3 C15  O23  N17
CONECT      O23    1 C16
CONECT      N17    3 C16  C18  C22
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    B1V             35
HETSYN     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHY
HETSYN   2 B1V L)PYRIMIDIN-4(1H)-ONE
HETNAM     B1V 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROM
HETNAM   2 B1V ETHYL)PYRIMIDIN-4-OL
FORMUL      B1V    C12 H14 F3 N3 O2 S1

RESIDUE   B1Z    210
CONECT      P      4 O2P  O3P  O4P  O5P
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C35
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      N0A    3 C6A HN0A HN0B
CONECT      C0B    4 C5B  H0B H0BA H0BB
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    4 C12  C14  C48  H13
CONECT      C14    3 C13  C15  N23
CONECT      C15    3 C14  C16  C53
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24 H101
CONECT      C1A    4 C2A  O6A  N9A  H1A
CONECT      N1A    2 C2C  C6A
CONECT      C1B    4 C6B  H1B H1BA H1BB
CONECT      N1B    3 C1R  C2B  C8B
CONECT      C1P    4 C2P  N59  H1P H1PA
CONECT      C1R    4 N1B  C2R  O6R  H1R
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      C2A    4 C1A  C3A  O7A  H2A
CONECT      C2B    3 N1B  N3B  H2B
CONECT      C2C    3 N1A  N3A  H2C
CONECT      C2P    4 C1P  C3P  O3P  H2P
CONECT      O2P    2 P    C3R
CONECT      C2R    4 C1R  C3R  O7R  H2R
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 HN34 HN3A
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      C3A    4 C2A  C4A  O8A  H3A
CONECT      N3A    2 C2C  C4D
CONECT      N3B    3 CO   C2B  C9B
CONECT      C3P    4 C2P  H3P H3PA H3PB
CONECT      O3P    2 P    C2P
CONECT      C3R    4 O2P  C2R  C4R  H3R
CONECT      N40    3 C38 HN40 HN4A
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 HN45 HN4B
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C4A    4 C3A  C5A  O6A  H4A
CONECT      C4B    3 C5B  C9B  H4B
CONECT      C4D    3 N3A  C5E  N9A
CONECT      O4P    2 P   H102
CONECT      C4R    4 C3R  C5R  O6R  H4R
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 HN52 HN5A
CONECT      C53    4 C15  H53 H53A H53B
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C1P  C57 HN59
CONECT      C5A    4 CO   C4A H5AA H5AB
CONECT      C5B    3 C0B  C4B  C6B
CONECT      C5E    3 C4D  C6A  N7A
CONECT      O5P    1 P
CONECT      C5R    4 C4R  O8R  H5R H5RA
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  O62  N63
CONECT      O62    1 C61
CONECT      N63    3 C61 HN63 HN6A
CONECT      C6A    3 N0A  N1A  C5E
CONECT      O6A    2 C1A  C4A
CONECT      C6B    3 C1B  C5B  C7B
CONECT      O6R    2 C1R  C4R
CONECT      N7A    2 C5E  C8A
CONECT      O7A    2 C2A HO7A
CONECT      C7B    3 C6B  C8B  H7B
CONECT      O7R    2 C2R HO7R
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 C3A HO8A
CONECT      C8B    3 N1B  C7B  C9B
CONECT      O8R    2 C5R HO8R
CONECT      N9A    3 C1A  C4D  C8A
CONECT      C9B    3 N3B  C4B  C8B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT     HN0A    1 N0A
CONECT     HN0B    1 N0A
CONECT      H0B    1 C0B
CONECT     H0BA    1 C0B
CONECT     H0BB    1 C0B
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H1R    1 C1R
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT      H2C    1 C2C
CONECT      H2P    1 C2P
CONECT      H2R    1 C2R
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H3A    1 C3A
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT     H3PB    1 C3P
CONECT      H3R    1 C3R
CONECT     HN40    1 N40
CONECT     HN4A    1 N40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT     HN4B    1 N45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H4R    1 C4R
CONECT     HN52    1 N52
CONECT     HN5A    1 N52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN59    1 N59
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN63    1 N63
CONECT     HN6A    1 N63
CONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT     HO7R    1 O7R
CONECT      H8A    1 C8A
CONECT     HO8A    1 O8A
CONECT     HO8R    1 O8R
xxCONECT     H102    1 O4P
CONECT     H101    1 C19
END   
HET    B1Z            210
HETSYN     B1Z Cobamamide
HETNAM     B1Z Adenosylcobalamin
FORMUL      B1Z    C72 H101 Co1 N18 O17 P1

RESIDUE    B2     27
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  F15
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  N6   N14
CONECT      N6     2 C5   C7
CONECT      C7     4 N6   N8   C9   H7
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C1   C4A  N8
CONECT      C9     3 C7   C10  S13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  S13  H12
CONECT      S13    2 C9   C12
CONECT      N14    3 C5  H141 H142
CONECT      F15    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    B2              27
HETNAM     B2  (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMI
HETNAM   2 B2  NE
FORMUL      B2     C12 H10 F1 N3 S1

RESIDUE   B20     12
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   B2   H3
CONECT      B2     3 C3   N1   H61
CONECT      N1     3 C6   B2   HN1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H61    1 B2
END   
HET    B20             12
HETSYN     B20 1,2-DIHYDRO-1,2-AZABORINE
HETNAM     B20 1,2-dihydro-1,2-azaborinine
FORMUL      B20    C4 H6 B1 N1

RESIDUE   B21     26
CONECT      CAL    4 OAP HAL1 HAL2 HAL3
CONECT      OAP    2 CAL  CAH
CONECT      CAH    3 OAP  CAK  CAF
CONECT      CAK    3 CAH  CAI  HAK
CONECT      CAI    3 CAK  CAJ  HAI
CONECT      CAJ    3 CAI  CAG  HAJ
CONECT      CAG    3 CAJ  CAF  HAG
CONECT      CAF    3 CAH  CAG  CAB
CONECT      CAB    3 CAF  OAM  CAD
CONECT      OAM    2 CAB  CAA
CONECT      CAD    3 CAB  CAC  HAD
CONECT      CAC    3 CAD  CAA  HAC
CONECT      CAA    3 OAM  CAC  CAE
CONECT      CAE    3 CAA  OAO  OAN
CONECT      OAO    1 CAE
CONECT      OAN    2 CAE HOAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HOAN    1 OAN
END   
HET    B21             26
HETNAM     B21 5-(2-METHOXYPHENYL)-2-FUROIC ACID
FORMUL      B21    C12 H10 O4

RESIDUE   B22     57
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN12 HN11
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H212 H211
CONECT      C22    3 C21  OXA  OXB
CONECT      OXA    1 C22
CONECT      OXB    2 C22  CU
CONECT      C23    4 N20  C24 H231 H232
CONECT      C24    3 C23  OXC  OXD
CONECT      OXC    1 C24
CONECT      OXD    2 C24  CU
CONECT      CU     2 OXB  OXD
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    B22             57
HETNAM     B22 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO
HETNAM   2 B22 )CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-
HETNAM   3 B22 KAPPAO]COPPER
FORMUL      B22    C21 H22 Cu1 N4 O8 S1

RESIDUE   B23     24
CONECT      OAN    2 CAE HOAN
CONECT      CAE    3 OAN  OAO  CAA
CONECT      OAO    1 CAE
CONECT      CAA    3 CAE  OAM  CAC
CONECT      OAM    2 CAA  CAB
CONECT      CAC    3 CAA  CAD  HAC
CONECT      CAD    3 CAC  CAB  HAD
CONECT      CAB    3 OAM  CAD  CAF
CONECT      CAF    3 CAB  CAG  CAH
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAJ    3 CAG  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAH  HAK
CONECT      CAH    3 CAF  CAK  NAL
CONECT      NAL    3 CAH  OAQ  OAP
CONECT      OAQ    1 NAL
CONECT      OAP    1 NAL
CONECT     HOAN    1 OAN
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    B23             24
HETNAM     B23 5-(2-NITROPHENYL)-2-FUROIC ACID
FORMUL      B23    C11 H7 N1 O5

RESIDUE   B24     18
CONECT      C2'    4 C1'  H2' H2'A H2'B
CONECT      C1'    4 C2'  N1   H1' H1'A
CONECT      N1     3 C1'  B2   C6
CONECT      B2     3 N1   C3   H10
CONECT      C3     3 B2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 B2
END   
HET    B24             18
HETSYN     B24 1-ETHYL-2-HYDRO-1,2-AZABORINE
HETNAM     B24 1-ethyl-1,2-dihydro-1,2-azaborinine
FORMUL      B24    C6 H10 B1 N1

RESIDUE   B25     23
CONECT      C1     3 C2   N4   C6
CONECT      N1     3 O1   O2   C4
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C9  H1N2 H2N2
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C9  H1N3
CONECT      C4     3 N1   C3   C5
CONECT      N4     3 C1   C8   HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 N2   N3   C8
CONECT      H2     1 C2
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 C3
CONECT     H1N3    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
END   
HET    B25             23
HETSYN     B25 5-nitro-1H-indole-2-amidine
HETNAM     B25 5-nitro-1H-indole-2-carboximidamide
FORMUL      B25    C9 H8 N4 O2

RESIDUE   B26    109
CONECT      C23    3 C24  O6   N1
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C26  C28  BR
CONECT      C28    3 C27  C29  H27
CONECT      C29    3 C24  C28  H28
CONECT      C30    4 C26  H29  H30  H31
CONECT      O6     1 C23
CONECT      BR     1 C27
CONECT      N1     3 C23  C9   H1
CONECT      C9     4 N1   C10  C8   H14
CONECT      C10    3 C9   O4   N2
CONECT      O4     1 C10
CONECT      C8     4 C9   C5   H12  H13
CONECT      C5     3 C8   C6   C4
CONECT      C6     3 C5   C7   H10
CONECT      C4     3 C5   C3   H9
CONECT      C7     3 C6   C2   H11
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C7   C3   C1
CONECT      C1     4 C2   F1   F2   P1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   H44
CONECT      O1     2 P1   H43
CONECT      N2     3 C10  C11  H2
CONECT      N3     3 C15  C16  H3
CONECT      C11    4 N2   C12  C13  H15
CONECT      C12    3 C11  O7   N4
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N3   C14  H20  H21
CONECT      C16    3 N3   C17  O5
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C20  C22  I
CONECT      C22    3 C17  C21  H25
CONECT      O7     1 C12
CONECT      O5     1 C16
CONECT      I      1 C21
CONECT      N4     3 C12  C31  H4
CONECT      N6     3 C33  C34  H7
CONECT      C31    4 N4   C32  C33  H32
CONECT      C32    3 C31  O8   N5
CONECT      C33    4 N6   C31  H33  H34
CONECT      C34    3 N6   C35  O9
CONECT      C35    4 C34  C36  H35  H36
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  O10
CONECT      C39    3 C38  C40  O11
CONECT      C40    3 C39  C41  H38
CONECT      C41    3 C36  C40  H39
CONECT      C42    4 O10  H40  H41  H42
CONECT      O8     1 C32
CONECT      O9     1 C34
CONECT      O10    2 C38  C42
CONECT      O11    2 C39  H45
CONECT      N5     3 C32  H5   H6
CONECT      H26    1 C25
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C30
CONECT      H1     1 N1
CONECT      H14    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H10    1 C6
CONECT      H9     1 C4
CONECT      H11    1 C7
CONECT      H8     1 C3
xxCONECT      H44    1 O3
xxCONECT      H43    1 O1
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C22
CONECT      H4     1 N4
CONECT      H7     1 N6
CONECT      H32    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C42
CONECT      H41    1 C42
CONECT      H42    1 C42
CONECT      H45    1 O11
CONECT      H5     1 N5
CONECT      H6     1 N5
END   
HET    B26            109
HETNAM     B26 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methy
HETNAM   2 B26 l]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(
HETNAM   3 B26 4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
FORMUL      B26    C42 H45 Br1 F2 I1 N6 O11 P1

RESIDUE   B27     18
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   CX   HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OG1    2 CB  HOG1
CONECT      SG     2 CX   HSG
CONECT      CX     4 CA   SG   HX   HXA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HNA    1 N
CONECT      HSG    1 SG
END   
HET    B27             18
HETSYN     B27 (2R,3S)-3-amino-4-sulfanylbutan-2-ol
HETNAM     B27 (2R,3S) 3-amino-4-mercapto-2-butanol
FORMUL      B27    C4 H11 N1 O1 S1

RESIDUE   B28     49
CONECT      CAM    3 CAI  CAW  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CAW  HAN
CONECT      CAW    3 CAM  CAN  CAX
CONECT      CAX    3 CAW  CAQ  CAP
CONECT      CAQ    3 CAX  CAS  HAQ
CONECT      CAS    3 CAQ  CAY  HAS
CONECT      CAP    3 CAX  CAR  HAP
CONECT      CAR    3 CAP  CAY  HAR
CONECT      CAY    3 CAS  CAR  CAZ
CONECT      CAZ    3 CAY  CAT  CAO
CONECT      CAT    3 CAZ  CAV  HAT
CONECT      CAO    3 CAZ  CAK  HAO
CONECT      CAK    3 CAO  CAL  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAV    3 CAT  CAL  CAU
CONECT      CAU    4 CAV  CBA HAU1 HAU2
CONECT      CBA    4 CAU  PBB  PBC  OAC
CONECT      PBB    4 CBA  OAD  OAE  OAA
CONECT      OAD    2 PBB HOAD
CONECT      OAE    1 PBB
CONECT      OAA    2 PBB HOAA
CONECT      PBC    4 CBA  OAF  OAG  OAB
CONECT      OAF    1 PBC
CONECT      OAG    2 PBC HOAG
CONECT      OAB    2 PBC HOAB
CONECT      OAC    2 CBA HOAC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B28             49
HETSYN     B28 [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIY
HETSYN   2 B28 L]BIS(PHOSPHONIC ACID)
HETNAM     B28 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ET
HETNAM   2 B28 HYL)-PHOSPHONIC ACID
FORMUL      B28    C20 H20 O7 P2

RESIDUE   B29     48
CONECT      CAY    3 CAP  CAX  CAZ
CONECT      CAP    3 CAY  CAI  HAP
CONECT      CAI    3 CAP  CAH  HAI
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAO    3 CAH  CAX  HAO
CONECT      CAX    3 CAY  CAO  OAT
CONECT      OAT    2 CAX  CBA
CONECT      CBA    3 OAT  CAZ  CAW
CONECT      CAZ    3 CAY  CBA  CAQ
CONECT      CAQ    3 CAZ  CAK  HAQ
CONECT      CAK    3 CAQ  CAN  HAK
CONECT      CAN    3 CAK  CAW  HAN
CONECT      CAW    3 CBA  CAN  CAV
CONECT      CAV    3 CAW  CAR  CAM
CONECT      CAR    3 CAV  CAU  HAR
CONECT      CAM    3 CAV  CAJ  HAM
CONECT      CAJ    3 CAM  CAL  HAJ
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      CAU    3 CAR  CAL  CAS
CONECT      CAS    4 CAU  CBB HAS1 HAS2
CONECT      CBB    4 CAS  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    1 PBC
CONECT      OAE    2 PBC HOAE
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    1 PBD
CONECT      OAG    2 PBD HOAG
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAR    1 CAR
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
xxCONECT     HOAE    1 OAE
xxCONECT     HOAA    1 OAA
xxCONECT     HOAG    1 OAG
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B29             48
HETSYN     B29 [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1
HETSYN   2 B29 -DIYL]BIS(PHOSPHONIC ACID)
HETNAM     B29 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-E
HETNAM   2 B29 THYL]-PHOSPHONIC ACID
FORMUL      B29    C20 H18 O8 P2

RESIDUE   B2A     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2A             14
HETNAM     B2A ALANINE BORONIC ACID
FORMUL      B2A    C2 H8 B1 N1 O2

RESIDUE   B2B    100
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C5
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C6
CONECT      O3     2 C4   HO3
CONECT      C4     3 C3   O3   O13
CONECT      O4     2 C8   C9
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      O5     2 C6   HO5
CONECT      C6     4 C3   O5   C7   H6
CONECT      O6     1 C8
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C11  HO7
CONECT      C8     3 O4   O6   C7
CONECT      O8     1 C13
CONECT      C9     4 O4   C10  C21  H9
CONECT      O9     2 C15  HO9
CONECT      C10    4 C9   C11  C22  H10
CONECT      C11    4 O7   C10  C12  H11
CONECT      O11    2 C34 HO11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    1 C34
CONECT      C13    3 O8   C12  C14
CONECT      O13    1 C4
CONECT      C14    4 C13  C15  C23  H14
CONECT      C15    4 O9   C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C24  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C25  C26  H20
CONECT      C21    4 C9   H21 H21A H21B
CONECT      C22    4 C10  H22 H22A H22B
CONECT      C23    4 C14  H23 H23A H23B
CONECT      C24    4 C18  H24 H24A H24B
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C34  H31
CONECT      C32    4 C29  C33  H32  H51
CONECT      C33    4 C32  H33 H33A  H54
CONECT      C34    3 O11  O12  C31
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H51    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H54    1 C33
END   
HET    B2B            100
HETSYN     B2B tautomycetin analogue TTNB1B
HETNAM     B2B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-ca
HETNAM   2 B2B rboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-
HETNAM   3 B2B oxooctadeca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]
HETNAM   4 B2B -3-methylbut-2-enedioic acid
FORMUL      B2B    C34 H54 O12

RESIDUE   B2D     46
CONECT      N1     3 C4   C11  N2
CONECT      N3     2 C4   N4
CONECT      C4     3 N1   N3   C3
CONECT      C5     3 C6   C10  C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C17  C14  N5
CONECT      C15    3 N6   C14  H15
CONECT      C17    3 C13  N7   C16
CONECT      C20    3 C19  N7   H20
CONECT      C21    4 O1   H21 H21A H21B
CONECT      O1     2 C21  C19
CONECT      C19    3 C20  O1   C18
CONECT      C18    3 C19  C16  H18
CONECT      N7     2 C17  C20
CONECT      C16    3 C17  C18  N6
CONECT      N6     2 C15  C16
CONECT      C14    3 C13  C15  H14
CONECT      N5     3 C13  C12  HN5
CONECT      C12    4 N5   C11  H12 H12A
CONECT      C11    3 N1   C12  N4
CONECT      N2     2 N1   C1
CONECT      N4     2 N3   C11
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   N2   C2
CONECT      C9     3 C8   C10  H9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H9     1 C9
END   
HET    B2D             46
HETNAM     B2D 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3
HETNAM   2 B2D -yl)methyl]-1,5-naphthyridin-4-amine
FORMUL      B2D    C21 H17 N7 O1

RESIDUE   B2F     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2F             24
HETNAM     B2F PHENYLALANINE BORONIC ACID
FORMUL      B2F    C8 H12 B1 N1 O2

RESIDUE   B2G     45
CONECT      C1A    4 C2A  O5A  O1A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A  HB
CONECT      O3A    2 C3A  HC
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  HD
CONECT      C3B    4 C2B  C4B  O3B  HE
CONECT      C4B    4 C3B  C5B  O4B  HF
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  H2B
CONECT      O3B    2 C3B  H3B
CONECT      O4B    2 C4B  H4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      O1A    2 C1A  HA
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HB     1 O2A
CONECT      HC     1 O3A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      HD     1 C2B
CONECT      HE     1 C3B
CONECT      HF     1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H2B    1 O2B
CONECT      H3B    1 O3B
CONECT      H4B    1 O4B
CONECT      H6B    1 O6B
CONECT      HA     1 O1A
END   
HET    B2G             45
HETSYN     B2G BETA-1,4-GALACTOBIOSIDE
HETNAM     B2G GALACTOBIOSE
FORMUL      B2G    C12 H22 O11

RESIDUE   B2I     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2I             23
HETNAM     B2I ISOLEUCINE BORONIC ACID
FORMUL      B2I    C5 H14 B1 N1 O2

RESIDUE   B2J     21
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   C10
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   C8   N9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N9     2 C7   C10
CONECT      C10    3 N5   N9   N11
CONECT      N11    3 C10 HN11 HN1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    B2J             21
HETNAM     B2J 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
FORMUL      B2J    C6 H10 N4 S1

RESIDUE   B2K     31
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   S8
CONECT      S8     4 C7   O9   O10  C11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C11    3 S8   N12  C13
CONECT      N12    2 C11  C17
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  N16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      N16    2 C14  C17
CONECT      C17    3 N12  N16  N18
CONECT      N18    3 C17 HN18 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
END   
HET    B2K             31
HETNAM     B2K 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
FORMUL      B2K    C12 H13 N3 O2 S1

RESIDUE   B2L     36
CONECT      C1     4 O2   C10  H1   H1A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N15  C16
CONECT      N15    2 C14  C20
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  N19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      N19    2 C17  C20
CONECT      C20    3 N15  N19  N21
CONECT      N21    3 C20 HN21 HN2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    B2L             36
HETNAM     B2L 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-
HETNAM   2 B2L amine
FORMUL      B2L    C17 H15 N3 O1

RESIDUE   B2M     38
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAR    3 CAA  CAK  NAO
CONECT      CAK    3 CAR  CAX  HAK
CONECT      NAO    2 CAR  CAY
CONECT      CAY    3 NAO  CAI  CAZ
CONECT      CAI    3 CAY  CAH  HAI
CONECT      CAH    3 CAI  CAT  HAH
CONECT      CAT    3 CAH BRAF  CAM
CONECT     BRAF    1 CAT
CONECT      CAM    3 CAT  CAZ  HAM
CONECT      CAZ    3 CAY  CAM  CAX
CONECT      CAX    3 CAK  CAZ  CAQ
CONECT      CAQ    3 CAX  OAB  NAP
CONECT      OAB    1 CAQ
CONECT      NAP    3 CAQ  NAN HNAP
CONECT      NAN    2 NAP  CAG
CONECT      CAG    3 NAN  CAW  HAG
CONECT      CAW    3 CAG  CAL  CAV
CONECT      CAL    3 CAW  CAS  HAL
CONECT      CAS    3 CAL CLAD  CAJ
CONECT     CLAD    1 CAS
CONECT      CAJ    3 CAS  CAU  HAJ
CONECT      CAU    3 CAJ CLAE  CAV
CONECT     CLAE    1 CAU
CONECT      CAV    3 CAW  CAU  OAC
CONECT      OAC    2 CAV HOAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
END   
HET    B2M             38
HETNAM     B2M 6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylid
HETNAM   2 B2M ene]-2-methylquinoline-4-carbohydrazide
FORMUL      B2M    C18 H12 Br1 Cl2 N3 O2

RESIDUE   B2P     14
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    H1
CONECT      CA     4 C    BR   CB   CM
CONECT      BR     1 CA
CONECT      CB     4 CA   H2   H3   H4
CONECT      CM     4 CA   H5   H6   H7
CONECT      H1     1 O
CONECT      H2     1 CB
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CM
CONECT      H6     1 CM
CONECT      H7     1 CM
END   
HET    B2P             14
HETNAM     B2P 2-bromo-2-methylpropanoic acid
FORMUL      B2P    C4 H7 Br1 O2

RESIDUE   B2Q     53
CONECT      CA     4 OB   HA   HAA  HAB
CONECT      CB     3 OB   CC   CV
CONECT      OB     2 CA   CB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   CF
CONECT      CE     4 CD   NJ   CT   HE
CONECT      CF     3 CD   CG   CU
CONECT      CG     4 CF   CH   HG   HGA
CONECT      CH     4 CG   NJ   HH   HHA
CONECT      NJ     3 CE   CH   CK
CONECT      CK     4 NJ   CL   HK   HKA
CONECT      CL     4 CK   CM   CR   HL
CONECT      CM     4 CL   CN   HM   HMA
CONECT      CN     4 CM   CO   HN   HNA
CONECT      CO     4 CN   CP   HO   HOA
CONECT      CP     4 CO   HP   HPA  HPB
CONECT      CR     4 CL   NS   CT   HR
CONECT      NS     3 CR   HNS HNSA
CONECT      CT     4 CE   CR   HT   HTA
CONECT      CU     3 CF   CV   HU
CONECT      CV     3 CB   CU   OW
CONECT      OW     2 CV   CZ
CONECT      CZ     4 OW   HZ   HZA  HZB
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HC     1 CC
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HK     1 CK
CONECT      HKA    1 CK
CONECT      HL     1 CL
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HO     1 CO
CONECT      HOA    1 CO
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      HPB    1 CP
CONECT      HR     1 CR
CONECT      HNS    1 NS
CONECT     HNSA    1 NS
CONECT      HT     1 CT
CONECT      HTA    1 CT
CONECT      HU     1 CU
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HZB    1 CZ
END   
HET    B2Q             53
HETNAM     B2Q (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexah
HETNAM   2 B2Q ydro-2H-pyrido[2,1-a]isoquinolin-2-amine
FORMUL      B2Q    C19 H30 N2 O2

RESIDUE   B2S     41
CONECT      C13    4 O2   C12  H13 H13A
CONECT      O2     2 C13  C12
CONECT      C12    4 C13  O2   C5   C2
CONECT      C5     4 C12  C14  C4   C6
CONECT      C14    4 C5   H14 H14A H14B
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C12  C3   O1   H2
CONECT      O1     2 C2   C11
CONECT      C11    4 O1   C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C16  C8
CONECT      C16    4 C9   H16 H16A H16B
CONECT      C8     3 C9   O5   C7
CONECT      O5     1 C8
CONECT      C7     4 C8   O4   C6   H7
CONECT      O4     2 C7   HO4
CONECT      C6     4 C5   C11  C7   C15
CONECT      C15    4 C6   O6   H15 H15A
CONECT      O6     2 C15  HO6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H7     1 C7
CONECT      HO4    1 O4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HO6    1 O6
END   
HET    B2S             41
HETNAM     B2S (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec
HETNAM   2 B2S -9-en-8-one
FORMUL      B2S    C15 H20 O6

RESIDUE   B2T     25
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   N4   N5
CONECT      N4     2 C3   C11
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N7   N10
CONECT      N7     3 C6   HN7 HN7A
CONECT      N10    2 C6   C11
CONECT      C11    3 N4   N10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16 CL18
CONECT     CL18    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    B2T             25
HETNAM     B2T 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-a
HETNAM   2 B2T mine
FORMUL      B2T    C10 H9 Cl1 N4 S1

RESIDUE   B2V     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    B2V             20
HETNAM     B2V VALINE BORONIC ACID
FORMUL      B2V    C4 H12 B1 N1 O2

RESIDUE   B2X     36
CONECT      C1     4 O2   C10  H1   H1A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 CL13  C14
CONECT     CL13    1 C12
CONECT      C14    3 C8   C12  C15
CONECT      C15    3 C14  N16  N17
CONECT      N16    2 C15  C23
CONECT      N17    2 C15  C18
CONECT      C18    3 N17  N19  N22
CONECT      N19    3 C18 HN19 HN1A
CONECT      N22    2 C18  C23
CONECT      C23    3 N16  N22  S24
CONECT      S24    2 C23  C25
CONECT      C25    4 S24  H25 H25A H25B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    B2X             36
HETNAM     B2X 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsu
HETNAM   2 B2X lfanyl)-1,3,5-triazin-2-amine
FORMUL      B2X    C16 H13 Cl1 N4 O1 S1

RESIDUE   B2Y     27
CONECT      N1     3 C2   HN1 HN1A
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   C9
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     3 C4   C8   C2
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    B2Y             27
HETNAM     B2Y 1-biphenyl-2-ylmethanamine
FORMUL      B2Y    C13 H13 N1

RESIDUE   B30     40
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  C14
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  OXA  OXB
CONECT      OXA    1 C13
CONECT      OXB    2 C13  CU
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    3 C14  OXC  OXD
CONECT      OXC    2 C15  CU
CONECT      OXD    1 C15
CONECT      CU     2 OXB  OXC
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    B30             40
HETNAM     B30 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]
HETNAM   2 B30 DIACETATO(2-)-KAPPAO}COPPER
FORMUL      B30    C13 H15 Cu1 N3 O7 S1

RESIDUE   B31     79
CONECT      C01    4 C02  C06  N01  H01
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  N03  H03
CONECT      C04    4 C03  C05  O04  H04
CONECT      C05    4 C04  C06  O05  H05
CONECT      C06    4 C01  C05  O06  H06
CONECT      N01    3 C01  C51 HN01
CONECT      N03    3 C03 HN03 HN0A
CONECT      O04    2 C04  C11
CONECT      O05    2 C05  C21
CONECT      O06    2 C06 HO06
CONECT      C11    4 O04  C12  O11  H11
CONECT      C12    4 C11  C13  N12  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O11  H15
CONECT      C16    4 C15  N16  H16 H16A
CONECT      N12    3 C12 HN12 HN1A
CONECT      N16    3 C16 HN16 HN1B
CONECT      O11    2 C11  C15
CONECT      O13    2 C13 HO13
CONECT      O14    2 C14 HO14
CONECT      C21    4 O05  C22  O21  H21
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  O21  H24
CONECT      C25    4 C24  O25  H25 H25A
CONECT      O21    2 C21  C24
CONECT      O22    2 C22 HO22
CONECT      O23    2 C23 HO23
CONECT      O25    2 C25 HO25
CONECT      C51    3 N01  C52  O51
CONECT      C52    4 C51  C53  O52  H52
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  N54  H54 H54A
CONECT      N54    3 C54 HN54 HN5A
CONECT      O51    1 C51
CONECT      O52    2 C52 HO52
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN01    1 N01
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HO06    1 O06
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HN16    1 N16
CONECT     HN1B    1 N16
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT     HO25    1 O25
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT     HO52    1 O52
END   
HET    B31             79
HETSYN     B31 Butirosin A
HETNAM     B31 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamin
HETNAM   2 B31 o-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(
HETNAM   3 B31 beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
FORMUL      B31    C21 H41 N5 O12

RESIDUE   B32     70
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAZ  HAY HAYA
CONECT      NAZ    3 CAY  CBA HNAZ
CONECT      CBA    4 NAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  SD   HBB HBBA
CONECT      SD     2 CBB  C5'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      CAP    4 CAQ  HAP HAPA HAPB
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNAZ    1 NAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    B32             70
HETSYN     B32 S-adenosyl-N-decyl-aminoethyl (SADAE)
HETNAM     B32 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
FORMUL      B32    C22 H38 N6 O3 S1

RESIDUE   B33     41
CONECT      C10    4 C9   N11 H101 H102
CONECT      C12    4 C13  N11 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C10  C8   H91  H92
CONECT      N11    3 C10  C12 HN11
CONECT      C14    4 C13 H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    B33             41
HETSYN     B33 BE3
HETNAM     B33 N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE
FORMUL      B33    C11 H27 N3

RESIDUE   B34     48
CONECT      O26    1 S28
CONECT      S28    4 O26  O25  C12  N22
CONECT      O25    1 S28
CONECT      C12    3 S28  C9   C10
CONECT      C9     3 C12  C5   H9
CONECT      C5     3 C9   C2   H5
CONECT      N22    2 S28  C13
CONECT      C13    3 N22  C10  C14
CONECT      C10    3 C12  C13  C6
CONECT      C6     3 C10  C2   H6
CONECT      C2     3 C5   C6   H2
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C14  O24  N23
CONECT      O24    1 C16
CONECT      N23    3 C16  C17  C20
CONECT      C17    4 N23  C21  C15  H17
CONECT      C21    4 C17  C19  C18  H21
CONECT      C19    4 C21  H19 H19A H19B
CONECT      C18    4 C21  H18 H18A H18B
CONECT      C15    3 C14  C17  O27
CONECT      O27    2 C15 H201
CONECT      C20    4 N23  C11  H20 H20A
CONECT      C11    3 C20  C7   C8
CONECT      C7     3 C11  C3   H7
CONECT      C3     3 C7   C1   H3
CONECT      C8     3 C11  C4   H8
CONECT      C4     3 C8   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H201    1 O27
END   
HET    B34             48
HETNAM     B34 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4
HETNAM   2 B34 -hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
FORMUL      B34    C21 H20 N2 O4 S1

RESIDUE   B35     47
CONECT      C1     3 C2   C    O
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      N      2 C8   C18
CONECT      C5     3 C4   C    H5
CONECT      C6     4 O    H6   H6A  H6B
CONECT      C7     4 C4   C8   C9   H7
CONECT      C8     3 N    C7   C20
CONECT      C      3 C1   C5   F
CONECT      O      2 C1   C6
CONECT      F      1 C
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N22
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      C18    3 N    N19  N21
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 C8   N19  H20
CONECT      N21    3 C18 HN21 HN2A
CONECT      N22    3 C12  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    B35             47
HETNAM     B35 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nit
HETNAM   2 B35 rophenyl)ethyl]-1H-imidazol-2-amine
FORMUL      B35    C19 H19 F1 N4 O4

RESIDUE   B36     62
CONECT      CBE    3 CAK  CBB  CAZ
CONECT      CAK    3 CBE  CAE  HAK
CONECT      CAE    3 CAK  CAC  HAE
CONECT      CAC    3 CAE  CAI  HAC
CONECT      CAI    3 CAC  CBB  HAI
CONECT      CBB    3 CBE  CAI  CAP
CONECT      CAP    3 CBB  CBC  HAP
CONECT      CBC    3 CAP  CAJ  CBF
CONECT      CAJ    3 CBC  CAD  HAJ
CONECT      CAD    3 CAJ  CAF  HAD
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAL    3 CAF  CBF  HAL
CONECT      CBF    3 CBC  CAL  CAZ
CONECT      CAZ    3 CBE  CBF  CAW
CONECT      CAW    3 CAZ  OAB  NBH
CONECT      OAB    1 CAW
CONECT      NBH    3 CAW  CAT  CAS
CONECT      CAT    4 NBH  CAR  HAT HATA
CONECT      CAR    4 CAT  CBG  HAR HARA
CONECT      CAS    4 NBH  CAQ  HAS HASA
CONECT      CAQ    4 CAS  CBG  HAQ HAQA
CONECT      CBG    4 CAR  CAQ  CAU  HBG
CONECT      CAU    4 CBG  CAY  HAU HAUA
CONECT      CAY    3 CAU  CAO  CAH
CONECT      CAO    3 CAY  CBA  HAO
CONECT      CBA    3 CAO  CAM  CBD
CONECT      CAM    3 CBA  CAG  HAM
CONECT      CAG    3 CAM  CAX  HAG
CONECT      CAX    3 CAG  CAA  NAV
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      NAV    2 CAX  CBD
CONECT      CBD    3 CBA  NAV  CAN
CONECT      CAN    3 CBD  CAH  HAN
CONECT      CAH    3 CAY  CAN  HAH
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HBG    1 CBG
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
END   
HET    B36             62
HETSYN     B36 Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperi
HETSYN   2 B36 din-1-yl]-methanon
HETNAM     B36 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-
HETNAM   2 B36 methylquinoline
FORMUL      B36    C31 H28 N2 O1

RESIDUE   B37     65
CONECT      C4     3 C3   N5   C12
CONECT      C6     3 C1   N5   C16
CONECT      C10    3 C20  C9   C11
CONECT      C20    4 C10  C21  H20 H20A
CONECT      C21    4 C20  C24  C28  H21
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C28    4 C21  C27  H28 H28A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C9
CONECT      N5     2 C4   C6
CONECT      C9     3 C10  C3   H9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27  C38
CONECT      C27    4 C28  N26  H27 H27A
CONECT      C38    3 N26  C39  O65
CONECT      C39    3 C38  C40  C44
CONECT      C40    3 C39  C41  C46
CONECT      C41    3 C40  N42  C49
CONECT      N42    2 C41  C43
CONECT      C43    3 N42  C44  C54
CONECT      C44    3 C39  C43  H44
CONECT      C46    3 C40  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C41  C48  H49
CONECT      C54    3 C43  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  H59
CONECT      O65    1 C38
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
END   
HET    B37             65
HETSYN     B37 [4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-ph
HETSYN   2 B37 enyl-quinolin-4-yl)-methanon
HETNAM     B37 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}car
HETNAM   2 B37 bonyl)-2-phenylquinoline
FORMUL      B37    C32 H29 N3 O1

RESIDUE   B38     49
CONECT      C4     4 C8   C1   H4   H4A
CONECT      C7     3 C3   C10  O12
CONECT      C6     3 O2   C10  C11
CONECT      C9     4 C5   N27  H9   H9A
CONECT      C13    3 C10  C15  H13
CONECT      C8     4 C4   N27  H8   H8A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C1     4 C4   O2   C3   C5
CONECT      O2     2 C6   C1
CONECT      C3     4 C7   C1   H3   H3A
CONECT      C5     4 C9   C1   H5   H5A
CONECT      C10    3 C7   C6   C13
CONECT      C11    3 C6   C14  H11
CONECT      O12    1 C7
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C13  C16  C14
CONECT      N27    3 C9   C8   C26
CONECT      C20    3 C19  C26  C22
CONECT      C21    3 C17  C22  C25
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C20  C18  H19
CONECT      C26    3 N27  C20  O28
CONECT      C17    3 C21  C18  H17
CONECT      C22    3 C20  C21  N23
CONECT      N23    3 C22  N24 HN23
CONECT      N24    2 N23  C25
CONECT      C25    3 C21  N24  H25
CONECT      O28    1 C26
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT     HN23    1 N23
END   
HET    B38             49
HETNAM     B38 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4
HETNAM   2 B38 '-piperidin]-4(3H)-one
FORMUL      B38    C22 H21 N3 O3

RESIDUE   B39     56
CONECT      C4     4 C5   N7   C3   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C8   C2   H6
CONECT      C8     4 C6   O27  H8   H8A
CONECT      C10    3 C12  C11  H10
CONECT      C13    3 N14  C12  N7
CONECT      C15    3 N16  N14  H15
CONECT      C17    3 N18  N16  C12
CONECT      C20    4 C19  C1   H20 H20A
CONECT      C21    3 C22  C26  C1
CONECT      C22    3 C21  C19  C23
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C21  C25  H26
CONECT      C19    4 C20  C22  H19 H19A
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C1     4 C20  C21  N18  H1
CONECT      N18    3 C17  C1  HN18
CONECT      N16    2 C15  C17
CONECT      N14    2 C13  C15
CONECT      C12    3 C10  C13  C17
CONECT      C11    3 C10  N7   H11
CONECT      N7     3 C4   C13  C11
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C6   C3   O9   H2
CONECT      O9     2 C2   HO9
CONECT      O27    2 C8   S28
CONECT      S28    4 O27  O29  O30  N31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      N31    3 S28 HN31 HN3A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H1     1 C1
CONECT     HN18    1 N18
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO9    1 O9
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
END   
HET    B39             56
HETNAM     B39 [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-
HETNAM   2 B39 7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]m
HETNAM   3 B39 ethyl sulfamate
FORMUL      B39    C21 H25 N5 O4 S1

RESIDUE   B3A     16
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3A             16
HETNAM     B3A (3S)-3-AMINOBUTANOIC ACID
FORMUL      B3A    C4 H9 N1 O2

RESIDUE   B3C    107
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C12    4 N13  C11  H12 H12A
CONECT      C21    3 C22  C20  H21
CONECT      C26    3 N25  O27  O28
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C14    3 C16  N13  O15
CONECT      C19    3 C24  C18  C20
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C14  C17  N25  H16
CONECT      C7     3 O    N6   C9
CONECT      C5     4 C4   C45  N6   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C30    3 C31  C29  C35
CONECT      C31    3 C30  C32  H31
CONECT      C2     4 C3   C    H2   H2A
CONECT      O      1 C7
CONECT      C      4 C2   N    H    HA
CONECT      O46    2 C45 HO46
CONECT      C45    4 C5   O46  C47  H45
CONECT      C47    3 C45  O51  N48
CONECT      O51    2 C47  C50
CONECT      C50    3 O51  C52  C49
CONECT      C52    3 C50  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C49  H55
CONECT      C49    3 C50  C55  N48
CONECT      N48    2 C47  C49
CONECT      N6     3 C7   C5   HN6
CONECT      C9     4 C10  C7   N13  H9
CONECT      N13    3 C12  C14  C9
CONECT      C11    4 C10  C12  O36  H11
CONECT      O36    2 C11  C37
CONECT      C37    4 O36  C38  H37 H37A
CONECT      C38    3 C37  C44  C39
CONECT      C44    3 C38  C43  H44
CONECT      C43    3 C44  C41  H43
CONECT      C41    3 C43  CL   C40
CONECT      CL     4 C41  HL   HLA  HLB
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C38  C40  H39
CONECT      O15    1 C14
CONECT      C22    3 C21  C23  H22
CONECT      C20    3 C21  C19  H20
CONECT      N25    3 C26  C16 HN25
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 C30  O28  H29 H29A
CONECT      C35    3 C30  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT      N      3 C    HN   HNA
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H31    1 C31
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H      1 C
CONECT      HA     1 C
CONECT     HO46    1 O46
CONECT      H45    1 C45
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HLB    1 CL
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    B3C            107
HETNAM     B3C benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-be
HETNAM   2 B3C nzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-me
HETNAM   3 B3C thylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl
HETNAM   4 B3C ]carbamate
FORMUL      B3C    C44 H51 N5 O7

RESIDUE   B3D     19
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE1    1 OE1
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3D             19
HETSYN     B3D BETA-HOMOASPARTATE
HETNAM     B3D 3-AMINOPENTANEDIOIC ACID
FORMUL      B3D    C5 H9 N1 O4

RESIDUE   B3E     22
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     3 CD   OF2  OF1
CONECT      OF2    1 CE
CONECT      OF1    2 CE  HOF1
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT     HOF1    1 OF1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3E             22
HETNAM     B3E (3S)-3-AMINOHEXANEDIOIC ACID
FORMUL      B3E    C6 H11 N1 O4

RESIDUE   B3H     51
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O41
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O42
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C11  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C21  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    B3H             51
HETNAM     B3H (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
FORMUL      B3H    C16 H30 O5

RESIDUE   B3I     15
CONECT      C2     3 C3   C1   I1
CONECT      C3     3 C2   C4   I2
CONECT      C5     3 C6   C4   I3
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C2   C6   C
CONECT      C4     3 C3   C5   H4
CONECT      I1     1 C2
CONECT      I2     1 C3
CONECT      I3     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H4     1 C4
END   
HET    B3I             15
HETNAM     B3I 2,3,5-TRIIODOBENZOIC ACID
FORMUL      B3I    C7 H3 I3 O2

RESIDUE   B3K     27
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CF   HE2  HE3
CONECT      CF     4 CE   NZ   HF1  HF2
CONECT      NZ     3 CF  HNZ1 HNZ2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3K             27
HETNAM     B3K (3S)-3,7-DIAMINOHEPTANOIC ACID
FORMUL      B3K    C7 H16 N2 O2

RESIDUE   B3L     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA   HAA
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   HN   HNA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE2  CE1  HD
CONECT      CE2    4 CD  H3E2 H2E2 H1E2
CONECT      CE1    4 CD  H3E1 H2E1 H1E1
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT     H3E2    1 CE2
CONECT     H2E2    1 CE2
CONECT     H1E2    1 CE2
CONECT     H3E1    1 CE1
CONECT     H2E1    1 CE1
CONECT     H1E1    1 CE1
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    B3L             25
HETSYN     B3L (S)-beta-3-homoleucine
HETNAM     B3L (3S)-3-amino-5-methylhexanoic acid
FORMUL      B3L    C7 H15 N1 O2

RESIDUE   B3M     23
CONECT      N      3 CB   HN   HNA
CONECT      CA     4 C    CB   HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 N    CA   CG   HB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   SE   HD   HDA
CONECT      SE     2 CD   CF
CONECT      CF     4 SE   HF   HFA  HFB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HFB    1 CF
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    B3M             23
HETNAM     B3M (3R)-3-amino-5-(methylsulfanyl)pentanoic acid
FORMUL      B3M    C6 H13 N1 O2 S1

RESIDUE   B3N     47
CONECT      O23    1 C13
CONECT      C13    3 O23  C14  N12
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N20  C18
CONECT      N20    3 C17  C22  C21
CONECT      C22    4 N20 H221 H222 H223
CONECT      C21    4 N20 H211 H212 H213
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N12    3 C13  C10  H12
CONECT      C10    4 N12  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C1   H51  H52
CONECT      C1     3 C5   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   O4   H24
CONECT      O4     2 N3   H25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H12    1 N12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H24    1 N3
CONECT      H25    1 O4
END   
HET    B3N             47
HETSYN     B3N M344
HETNAM     B3N 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benza
HETNAM   2 B3N mide
FORMUL      B3N    C16 H25 N3 O3

RESIDUE   B3P     45
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   N2   H21  H22
CONECT      C3     4 C1   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C6   C7
CONECT      C5     4 C4   O4   H51  H52
CONECT      C6     4 C4   O5   H61  H62
CONECT      C7     4 C4   O6   H71  H72
CONECT      N2     3 C2   C8   HN2
CONECT      C8     4 N2   C9   C10  C11
CONECT      C9     4 C8   O1   H91  H92
CONECT      C10    4 C8   O2  H101 H102
CONECT      C11    4 C8   O3  H111 H112
CONECT      O1     2 C9   HO1
CONECT      O2     2 C10  HO2
CONECT      O3     2 C11  HO3
CONECT      O4     2 C5   HO4
CONECT      O5     2 C6   HO5
CONECT      O6     2 C7   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    B3P             45
HETNAM     B3P 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLA
HETNAM   2 B3P MINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      B3P    C11 H26 N2 O6

RESIDUE   B3Q     23
CONECT      N      3 CB   HN   HNA
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   HG   HGA  CD
CONECT      CA     4 CB   C    HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HNA    1 N
CONECT      CD     4 CG   CE   H8   H9
CONECT      OXT    2 C    HXT
CONECT      CE     3 CD   NF2  OF1
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      HXT    1 OXT
CONECT      NF2    3 CE   H11  H12
CONECT      OF1    1 CE
CONECT      H11    1 NF2
CONECT      H12    1 NF2
END   
HET    B3Q             23
HETSYN     B3Q (S)-beta-3-homoglutamine
HETNAM     B3Q (3S)-3,6-diamino-6-oxohexanoic acid
FORMUL      B3Q    C6 H12 N2 O3

RESIDUE   B3R     13
CONECT      C1     3 C2   C4   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   BR8
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C3   C5   H6
CONECT      O7     2 C1   HO7
CONECT      BR8    1 C3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
END   
HET    B3R             13
HETNAM     B3R 3-bromophenol
FORMUL      B3R    C6 H5 Br1 O1

RESIDUE   B3S     17
CONECT      N      3 CB   H    H2
CONECT      OD     2 CG   HD
CONECT      CG     4 OD   CB   HG3  HG2
CONECT      CB     4 N    CG   CA   HB
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD     1 OD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3S             17
HETNAM     B3S (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID
FORMUL      B3S    C4 H9 N1 O3

RESIDUE   B3T     20
CONECT      CG     4 OD1  CD2  CB   HG
CONECT      OD1    2 CG  HOD1
CONECT      CD2    4 CG  H1D2 H2D2 H3D2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   HN   HNA
CONECT      CA     4 CB   C    HA   HAA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HG     1 CG
CONECT     HOD1    1 OD1
CONECT     H1D2    1 CD2
CONECT     H2D2    1 CD2
CONECT     H3D2    1 CD2
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    B3T             20
HETNAM     B3T 3-amino-2,3,5-trideoxy-D-threo-pentonic acid
FORMUL      B3T    C5 H11 N1 O3

RESIDUE   B3U     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    2 CD2  CE1
CONECT      CE1    3 NE2  ND1  NT
CONECT      ND1    3 CG   CE1 HND1
CONECT      NT     3 CE1  HNT HNTA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT     HND1    1 ND1
CONECT      HNT    1 NT
CONECT     HNTA    1 NT
CONECT      HXT    1 OXT
END   
HET    B3U             22
HETNAM     B3U 2-amino-L-histidine
FORMUL      B3U    C6 H10 N4 O2

RESIDUE   B3V     41
CONECT      N1     3 S1   C13  H1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C8
CONECT      C2     4 O06 H21C H22C H23C
CONECT      N2     3 C11  C17  C19
CONECT      O2     1 S1
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   O06
CONECT      C7     3 C6   C8   H7
CONECT      C11    4 N2   C13 H111 H112
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C13    4 N1   C11 H131 H132
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 N2   C16 H171 H172
CONECT      O06    2 C2   C6
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H1     1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    B3V             41
HETNAM     B3V N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
FORMUL      B3V    C13 H22 N2 O3 S1

RESIDUE   B3W     37
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N4   C5
CONECT      O1     1 S1
CONECT      N4     3 S1   C22  H4
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  C11
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16 H201 H202 H203
CONECT      C5     3 S1   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   CL8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C11    4 N17  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CL8    1 C8
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    B3W             37
HETNAM     B3W 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
FORMUL      B3W    C12 H19 Cl1 N2 O2 S1

RESIDUE   B3X     20
CONECT      OE1    1 CD
CONECT      CD     3 OE1  NE2  CG
CONECT      NE2    3 CD  HE21 HE22
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   N    CA   HB
CONECT      N      3 CB   H    H2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    B3X             20
HETNAM     B3X (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID
FORMUL      B3X    C5 H10 N2 O3

RESIDUE   B3Y     27
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   H    H2
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CE2  CE1
CONECT      CE2    3 CD   CF2  HE2
CONECT      CF2    3 CE2  CZ   HF2
CONECT      CZ     3 CF2  OH   CF1
CONECT      OH     2 CZ   HOH
CONECT      CF1    3 CZ   CE1  HF1
CONECT      CE1    3 CD   CF1  HE1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 CE2
CONECT      HF2    1 CF2
CONECT      HOH    1 OH
CONECT      HF1    1 CF1
CONECT      HE1    1 CE1
END   
HET    B3Y             27
HETNAM     B3Y (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID
FORMUL      B3Y    C10 H13 N1 O3

RESIDUE   B3Z     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C5
CONECT      O2     1 S1
CONECT      N4     3 S1   C22  H4
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  C11
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16 H201 H202 H203
CONECT      C5     3 S1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   F09
CONECT      C11    4 N17  C12 H111 H112
CONECT      F09    1 C10
CONECT      C12    4 C11 H121 H122 H123
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    B3Z             37
HETNAM     B3Z N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamid
HETNAM   2 B3Z e
FORMUL      B3Z    C12 H19 F1 N2 O2 S1

RESIDUE   B40     26
CONECT      N      3 CA   CM   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   H    HB   HC
CONECT      CB     4 CA   CG   HBA  HBB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 N    HM   HMA  HMB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB     1 C
CONECT      HC     1 C
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
END   
HET    B40             26
HETSYN     B40 Methamphetamine
HETNAM     B40 (2S)-N-methyl-1-phenylpropan-2-amine
FORMUL      B40    C10 H15 N1

RESIDUE   B41     29
CONECT      O1     2 CE1  CT
CONECT      O2     2 CZ   CT
CONECT      N      3 CA   CM   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   H    HB   HC
CONECT      CB     4 CA   CG   HBA  HBB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 O1   CD1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 O2   CE1  CE2
CONECT      CM     4 N    HM   HMA  HMB
CONECT      CT     4 O1   O2   HT   HTA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB     1 C
CONECT      HC     1 C
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      HT     1 CT
CONECT      HTA    1 CT
END   
HET    B41             29
HETSYN     B41 3,4 methylenedioxy-n-methylamphetamine, MDMA, Ecstasy
HETNAM     B41 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
FORMUL      B41    C11 H15 N1 O2

RESIDUE   B42     70
CONECT      O33    1 S36
CONECT      S36    4 O33  O32  C21  N28
CONECT      O32    1 S36
CONECT      C21    4 S36  H21 H21A H21B
CONECT      N28    3 S36  C5  HN28
CONECT      C5     3 N28  C2   C3
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C5   C6   H3
CONECT      C6     3 C3   S35  C4
CONECT      S35    4 C6   O30  O31  N26
CONECT      O30    1 S35
CONECT      O31    1 S35
CONECT      N26    2 S35  C9
CONECT      C9     3 N26  N25  C7
CONECT      N25    3 C9   C4  HN25
CONECT      C4     3 C6   N25  C1
CONECT      C1     3 C2   C4   H1
CONECT      C7     3 C9   C10  C8
CONECT      C10    3 C7   O29  N27
CONECT      O29    1 C10
CONECT      N27    3 C10  C16  C15
CONECT      C16    4 N27  C14  C13  H16
CONECT      C14    4 C16  C12  H14 H14A
CONECT      C12    4 C14  C11  H12 H12A
CONECT      C13    4 C16  C11  H13 H13A
CONECT      C11    4 C12  C13  H11 H11A
CONECT      C15    4 N27  C17  H15 H15A
CONECT      C17    4 C15  C18  C8   C22
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C8     3 C7   C17  O34
CONECT      O34    2 C8  HO34
CONECT      C22    4 C17  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C20  C19  H24
CONECT      C20    4 C24  H20 H20A H20B
CONECT      C19    4 C24  H19 H19A H19B
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN28    1 N28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN25    1 N25
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO34    1 O34
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    B42             70
HETSYN     B42 N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl
HETSYN   2 B42 butyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2
HETSYN   3 B42 ,4]thiadiazin-7-yl]methanesulfonamide
HETNAM     B42 N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methyl
HETNAM   2 B42 butyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxid
HETNAM   3 B42 o-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
FORMUL      B42    C24 H34 N4 O6 S2

RESIDUE   B43     50
CONECT      N1     3 C1   HN1 HN1A
CONECT      C1     3 N1   N4   C2
CONECT      N4     2 C1   C23
CONECT      C23    3 N4   N3   H23
CONECT      N3     2 C23  C22
CONECT      C22    3 N3   C2   N2
CONECT      C2     3 C1   C22  C3
CONECT      N2     3 C22  C17  C16
CONECT      C17    4 N2   C21  C18  H17
CONECT      C21    4 C17  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C16    3 N2   C3   H16
CONECT      C3     3 C2   C16  C4
CONECT      C4     3 C3   C15  C5
CONECT      C15    3 C4   C14  H15
CONECT      C14    3 C15  C7   H14
CONECT      C7     3 C14  C6   O
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      O      2 C7   C8
CONECT      C8     3 O    C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    B43             50
HETSYN     B43 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyri
HETSYN   2 B43 midin-4-amine
HETNAM     B43 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 B43 7-yl-cyclopentane
FORMUL      B43    C23 H22 N4 O1

RESIDUE   B44     63
CONECT      O1     2 C1   P1
CONECT      C7     3 N9   N3   C8
CONECT      O2     2 C5   C2
CONECT      C6     3 N1   N3   H6
CONECT      C1     4 O1   C2   H1   H1A
CONECT      N1     2 C6   C9
CONECT      C5     4 O2   C4   N9   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 O2   C1   C3   H2
CONECT      O13    2 P3  HO13
CONECT      P3     4 O13  O7   O10  O12
CONECT      O7     2 P3   HO7
CONECT      O10    1 P3
CONECT      O12    2 P3   P2
CONECT      P2     4 O12  O6   O9   O11
CONECT      O6     2 P2   HO6
CONECT      O9     1 P2
CONECT      O11    2 P2   P1
CONECT      P1     4 O1   O11  O5   O8
CONECT      O5     1 P1
CONECT      O8     2 P1   HO8
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N9     3 C7   C5   C13
CONECT      N3     2 C7   C6
CONECT      C13    3 N9   N7   H13
CONECT      N7     2 C13  C8
CONECT      C8     3 C7   N7   C9
CONECT      C9     3 N1   C8   N6
CONECT      N6     3 C9   C10  HN6
CONECT      C10    4 N6   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C18  C14
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C12  C15  H14
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
xxCONECT     HO13    1 O13
xxCONECT      HO7    1 O7
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H13    1 C13
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    B44             63
HETNAM     B44 N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphospha
HETNAM   2 B44 te)
FORMUL      B44    C18 H24 N5 O13 P3

RESIDUE   B45     63
CONECT      C6     3 C1   C5   H6
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C18  C14  H19
CONECT      C24    3 C23  C25  H24
CONECT      C20    3 C21  C16  C25
CONECT      C16    3 C17  C20  C13
CONECT      C18    3 C17  C19  C28
CONECT      C13    3 C16  C14  C12
CONECT      C14    3 C19  C13  N9
CONECT      C3     3 C2   C4   N9
CONECT      C23    3 C22  C24  F27
CONECT      C2     3 C1   C3   CL8
CONECT      C4     3 C5   C3   CL7
CONECT      C25    3 C24  C20 CL26
CONECT      C10    3 N11  N9   O15
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C33    4 C32  C28  H33 H33A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      C32    4 C33  N31  H32 H32A
CONECT      C28    4 C18  C29  C33  H28
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C34    4 C35  C36  N31  H34
CONECT      N11    3 C10  C12 HN11
CONECT      N9     3 C14  C3   C10
CONECT      N31    3 C30  C32  C34
CONECT      O15    1 C10
CONECT      F27    1 C23
CONECT      CL8    1 C2
CONECT      CL7    1 C4
CONECT     CL26    1 C25
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H34    1 C34
CONECT     HN11    1 N11
END   
HET    B45             63
HETNAM     B45 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1
HETNAM   2 B45 -(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2
HETNAM   3 B45 (1H)-one
FORMUL      B45    C28 H27 Cl3 F1 N3 O1

RESIDUE   B46     52
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   O28
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C11
CONECT      N8     3 C7   N9   HN8
CONECT      N9     2 C5   N8
CONECT      C11    3 C7   S12  C15
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  N14  C22
CONECT      N14    2 C13  C15
CONECT      C15    3 C11  N14  N16
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      C22    3 C13  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H27
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    2 C29  C31
CONECT      C31    2 C30  H31
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      HN8    1 N8
END   
HET    B46             52
HETNAM     B46 prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3
HETNAM   2 B46 -thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
FORMUL      B46    C21 H22 N6 O2 S1

RESIDUE   B47     52
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     3 C6   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C13
CONECT      N10    3 C9   N11 HN10
CONECT      N11    2 C7   N10
CONECT      C13    3 C9   S14  C17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  N16  C25
CONECT      N16    2 C15  C17
CONECT      C17    3 C13  N16  N18
CONECT      N18    3 C17  C19  C24
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21 HO22
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 N18  C23  H24 H24A
CONECT      C25    3 C15  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HN10    1 N10
END   
HET    B47             52
HETNAM     B47 methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-th
HETNAM   2 B47 iazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
FORMUL      B47    C20 H23 N5 O3 S1

RESIDUE   B48     29
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C9
CONECT      N6     3 C5   N8   HN6
CONECT      N8     2 C3   N6
CONECT      C9     3 C5   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  C15
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C11  C16  S19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  S19  H18
CONECT      S19    2 C15  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN6    1 N6
END   
HET    B48             29
HETNAM     B48 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiop
HETNAM   2 B48 hen-2-yl-1,3-thiazole
FORMUL      B48    C12 H11 N3 S3

RESIDUE   B49     56
CONECT      C4     4 C14  H4   H4A  H4B
CONECT      C5     3 C6   C15  H5
CONECT      C6     3 C5   C16  H6
CONECT      C7     3 C15  C17  H7
CONECT      C13    3 C3   C18  C19
CONECT      C15    3 C5   C7   F29
CONECT      C17    3 C7   C20  C16
CONECT      C20    3 C17  C21  C12
CONECT      C21    3 C20  N24  O27
CONECT      C22    3 C19  N25  O28
CONECT      C3     4 C13  H3   H3A  H3B
CONECT      C12    3 C20  C18  H12
CONECT      C14    3 C4   C19  N23
CONECT      C16    3 C6   C17  N24
CONECT      C18    3 C13  C12  N23
CONECT      C19    3 C13  C22  C14
CONECT      N23    3 C14  C18 HN23
CONECT      N24    3 C21  C16 HN24
CONECT      N25    3 C22 HN25  C37
CONECT      O27    1 C21
CONECT      O28    1 C22
CONECT      F29    1 C15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H12    1 C12
CONECT     HN23    1 N23
CONECT     HN24    1 N24
CONECT     HN25    1 N25
CONECT      C37    4 N25  C38  H14  H15
CONECT      C38    4 C37  N4   H16  H17
CONECT      N4     3 C38  C39  C40
CONECT      C39    4 N4   C42  H18  H19
CONECT      C40    4 N4   C41  H20  H21
CONECT      C41    4 C40  H22  H23  H24
CONECT      C42    4 C39  H25  H26  H27
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C38
CONECT      H17    1 C38
CONECT      H18    1 C39
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C41
CONECT      H23    1 C41
CONECT      H24    1 C41
CONECT      H25    1 C42
CONECT      H26    1 C42
CONECT      H27    1 C42
END   
HET    B49             56
HETSYN     B49 SUNITINIB
HETNAM     B49 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-di
HETNAM   2 B49 hydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol
HETNAM   3 B49 e-3-carboxamide
FORMUL      B49    C22 H27 F1 N4 O2

RESIDUE   B4C     97
CONECT      C10    3 C9   C11  H10
CONECT      C12    3 C13  C11  H12
CONECT      C21    3 C20  C22  H21
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C30  N4   H25
CONECT      C24    3 C15  O4   N4
CONECT      C23    3 C18  C22  H23
CONECT      C13    3 C12  C8   H13
CONECT      C14    3 C5   O3   N3
CONECT      C19    3 C18  C20  H19
CONECT      C18    3 C23  C19  C17
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C24  C16  N3   H15
CONECT      C8     3 C13  C7   C9
CONECT      C7     4 C8   O2   H7   H7A
CONECT      C5     4 C14  C4   N2   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C30    4 C25  C31  O5   H30
CONECT      C31    3 C30  O6   N6
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C9     3 C10  C8   H9
CONECT      C11    3 C10  C12  H11
CONECT      O2     2 C7   C6
CONECT      C6     3 O2   O1   N2
CONECT      O1     1 C6
CONECT      N2     3 C5   C6   HN2
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      O3     1 C14
CONECT      N3     3 C14  C15  HN3
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      O4     1 C24
CONECT      N4     3 C25  C24  HN4
CONECT      C29    4 C28  N5   H29 H29A
CONECT      O5     2 C30  HO5
CONECT      O6     2 C31  C37
CONECT      C37    3 O6   C36  C32
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C37  C33  N6
CONECT      N6     2 C31  C32
CONECT      N5     3 C29  HN5 HN5A
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H30    1 C30
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN3    1 N3
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      HO5    1 O5
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    B4C             97
HETNAM     B4C benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1
HETNAM   2 B4C ,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-p
HETNAM   3 B4C henylpropyl]carbamoyl}pentyl]carbamate
FORMUL      B4C    C37 H48 N6 O6

RESIDUE   B4D     36
CONECT      C01    3 C02  H01 H01A
CONECT      C02    3 C01  C03  H02
CONECT      C03    4 C02  S04  H03 H03A
CONECT      S04    2 C03  C05
CONECT      C05    4 S04  C06  H05 H05A
CONECT      C06    4 C05  N07  N22  H06
CONECT      N07    3 C06  C08 HN07
CONECT      C08    3 N07  C09  C18
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09 CL11  C12
CONECT     CL11    1 C10
CONECT      C12    3 C10  S13  C17
CONECT      S13    4 C12  N14  O15  O16
CONECT      N14    3 S13 HN14 HN1A
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C08  C17  S19
CONECT      S19    4 C18  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 C06  S19 HN22
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     HN07    1 N07
CONECT      H09    1 C09
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H17    1 C17
CONECT     HN22    1 N22
END   
HET    B4D             36
HETNAM     B4D (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-di
HETNAM   2 B4D hydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxi
HETNAM   3 B4D de
FORMUL      B4D    C11 H14 Cl1 N3 O4 S3

RESIDUE   B4F     78
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   N2
CONECT      N1     3 C1   C3   H1
CONECT      N2     3 C1   C2   H2
CONECT      C2     4 N2   C3   C5   H3
CONECT      C3     4 N1   C2   C4   H4
CONECT      C4     4 C3   S1   H5   H6
CONECT      S1     2 C4   C5
CONECT      C5     4 C2   S1   C6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    3 C9   O2   N3
CONECT      O2     1 C10
CONECT      N3     3 C10  C11  H16
CONECT      C11    4 N3   C12  H17  H18
CONECT      C12    4 C11  N4   H19  H20
CONECT      N4     3 C12  C13  H21
CONECT      C13    3 N4   O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C19  H22
CONECT      C16    3 C14  C17  H23
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H25
CONECT      O5     1 C20
CONECT      C21    3 C18  C22  C29
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  O6   C26
CONECT      O6     2 C25  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C22  C26  O7
CONECT      O7     2 C27  C28
CONECT      C28    3 O7   C29  C30
CONECT      C29    3 C21  C28  C33
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  O8   C32
CONECT      O8     1 C31
CONECT      C32    3 C31  C33  H31
CONECT      C33    3 C29  C32  H32
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 N3
CONECT      H17    1 C11
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 N4
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 O4
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 O6
CONECT      H29    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C32
CONECT      H32    1 C33
END   
HET    B4F             78
HETNAM     B4F biotin-4-fluorescein
FORMUL      B4F    C33 H32 N4 O8 S1

RESIDUE   B4G     66
CONECT      O1     2 C1A  H1
CONECT      O2     2 C2A  H2
CONECT      O3     2 C3A  H3
CONECT      O4     2 CJ1  C4A
CONECT      O5     2 C1A  C5A
CONECT      CJ1    4 O4   CJ2  OJ5  HJ1
CONECT      CJ2    4 CJ1  CJ3  OJ2  HJ2
CONECT      CJ3    4 CJ2  CJ4  OJ3  HJ3
CONECT      CJ4    4 CJ3  CJ5  OJ4  HJ4
CONECT      CJ5    4 CJ4  CJ6  OJ5  HJ5
CONECT      CJ6    4 CJ5  OJ6 HJ61 HJ62
CONECT      OJ5    2 CJ1  CJ5
CONECT      OJ2    2 CJ2  HA
CONECT      OJ3    2 CJ3  HB
CONECT      OJ4    2 CJ4  CQ1
CONECT      OJ6    2 CJ6  HJ6
CONECT      CQ1    4 OJ4  CQ2  OQ5  HQ1
CONECT      CQ2    4 CQ1  CQ3  OQ2  HQ2
CONECT      CQ3    4 CQ2  CQ4  OQ3  HQ3
CONECT      CQ4    4 CQ3  CQ5  OQ4  HQ4
CONECT      CQ5    4 CQ4  CQ6  OQ5  HQ5
CONECT      CQ6    4 CQ5  OQ6 HQ61 HQ62
CONECT      OQ5    2 CQ1  CQ5
CONECT      OQ2    2 CQ2  HC
CONECT      OQ3    2 CQ3  HD
CONECT      OQ4    2 CQ4  HE
CONECT      OQ6    2 CQ6  HQ6
CONECT      C1A    4 O1   O5   C2A  H1A
CONECT      C2A    4 O2   C1A  C3A  H2A
CONECT      C3A    4 O3   C2A  C4A  H3A
CONECT      C4A    4 O4   C3A  C5A  H4A
CONECT      C5A    4 O5   C4A  C6A  H5A
CONECT      C6A    4 C5A  O6  HC6A H6A1
CONECT      O6     2 C6A  H6
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      HJ1    1 CJ1
CONECT      HJ2    1 CJ2
CONECT      HJ3    1 CJ3
CONECT      HJ4    1 CJ4
CONECT      HJ5    1 CJ5
CONECT     HJ61    1 CJ6
CONECT     HJ62    1 CJ6
CONECT      HA     1 OJ2
CONECT      HB     1 OJ3
CONECT      HJ6    1 OJ6
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 CQ4
CONECT      HQ5    1 CQ5
CONECT     HQ61    1 CQ6
CONECT     HQ62    1 CQ6
CONECT      HC     1 OQ2
CONECT      HD     1 OQ3
CONECT      HE     1 OQ4
CONECT      HQ6    1 OQ6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     HC6A    1 C6A
CONECT     H6A1    1 C6A
CONECT      H6     1 O6
END   
HET    B4G             66
HETSYN     B4G BETA-1,4-GALACTOTRIOSIDE
HETNAM     B4G GALACTOTRIOSE
FORMUL      B4G    C18 H32 O16

RESIDUE   B4M      5
CONECT      C1     4 BR2  BR1  BR3  H1
CONECT      BR2    1 C1
CONECT      BR1    1 C1
CONECT      BR3    1 C1
CONECT      H1     1 C1
END   
HET    B4M              5
HETSYN     B4M Bromoform
HETNAM     B4M tris(bromanyl)methane
FORMUL      B4M    C1 H1 Br3

RESIDUE   B4N     32
CONECT      CAG    3 CAK  CAQ  HAG
CONECT      CAK    3 CAG  CAS  HAK
CONECT      CAS    3 CAK  NAU  CAL
CONECT      NAU    3 CAS  OAD  OAA
CONECT      OAD    1 NAU
CONECT      OAA    1 NAU
CONECT      CAL    3 CAS  CAH  HAL
CONECT      CAH    3 CAL  CAQ  HAH
CONECT      CAQ    3 CAG  CAH  OAO
CONECT      OAO    2 CAQ  PAW
CONECT      PAW    4 OAO  OAF  OAC  OAP
CONECT      OAF    2 PAW HOAF
CONECT      OAC    1 PAW
CONECT      OAP    2 PAW  CAR
CONECT      CAR    3 OAP  CAI  CAJ
CONECT      CAI    3 CAR  CAM  HAI
CONECT      CAM    3 CAI  CAT  HAM
CONECT      CAT    3 CAM  NAV  CAN
CONECT      NAV    3 CAT  OAE  OAB
CONECT      OAE    1 NAV
CONECT      OAB    1 NAV
CONECT      CAN    3 CAT  CAJ  HAN
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
xxCONECT     HOAF    1 OAF
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
END   
HET    B4N             32
HETNAM     B4N bis(4-nitrophenyl) hydrogen phosphate
FORMUL      B4N    C12 H9 N2 O8 P1

RESIDUE   B4P     81
CONECT      PA     4 O1A  O2A  O3A  O5E
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O5F
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O5E    2 PA   C5E
CONECT      C5E    4 O5E  C4E H51A H52A
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3A
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2A
CONECT      C1E    4 O4E  C2E  N9A  H1E
CONECT      N9A    3 C1E  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5F    2 PD   C5F
CONECT      C5F    4 O5F  C4F H51B H52B
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3B
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2B
CONECT      C1F    4 O4F  C2F  N9B  H1F
CONECT      N9B    3 C1F  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  N6B  N1B
CONECT      N6B    3 C6B H61B H62B
CONECT      N1B    2 C6B  C2B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
CONECT     H51A    1 C5E
CONECT     H52A    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3A    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2A    1 O2E
CONECT      H1E    1 C1E
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51B    1 C5F
CONECT     H52B    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3B    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2B    1 O2F
CONECT      H1F    1 C1F
CONECT      H8B    1 C8B
CONECT     H61B    1 N6B
CONECT     H62B    1 N6B
CONECT      H2B    1 C2B
END   
HET    B4P             81
HETNAM     B4P BIS(ADENOSINE)-5'-TETRAPHOSPHATE
FORMUL      B4P    C20 H28 N10 O19 P4

RESIDUE   B4W     41
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N19
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N20  N21
CONECT      C08    3 C09  N19  N20
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  O23
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      C15    4 C16  C18  N21  H15
CONECT      C16    4 C15  N22 H161 H162
CONECT      C17    4 C18  N22 H171 H172
CONECT      C18    4 C15  C17 H181 H182
CONECT      N19    2 C05  C08
CONECT      N20    2 C07  C08
CONECT      N21    3 C07  C15  H21
CONECT      N22    3 C16  C17  H22
CONECT      O23    2 C10  H23
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H21    1 N21
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H23    1 O23
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 N22
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    B4W             41
HETNAM     B4W 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
FORMUL      B4W    C18 H18 N4 O1

RESIDUE   B50     74
CONECT      CAA    4 NBI  HAA HAAA HAAB
CONECT      OAB    1 CBA
CONECT      OAC    2 CAP HOAC
CONECT      OAD    2 CBH HOAD
CONECT     CLAE    1 CBB
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CBD  HAI
CONECT      CAJ    3 CAH  CBD  HAJ
CONECT      CAK    3 CAM  CBB  HAK
CONECT      CAL    3 CAN  CBB  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    3 CBE  NBK  HAO
CONECT      CAP    4 OAC  CBH  HAP HAPA
CONECT      CAQ    4 CAR  CAT  HAQ HAQA
CONECT      CAR    4 CAQ  NAZ  HAR HARA
CONECT      CAS    4 CAY  CBH  HAS HASA
CONECT      CAT    4 CAQ  NBJ  HAT HATA
CONECT      CAU    4 CAW  NBI  HAU HAUA
CONECT      CAV    4 CAX  NBI  HAV HAVA
CONECT      CAW    4 CAU  NBJ  HAW HAWA
CONECT      CAX    4 CAV  NBJ  HAX HAXA
CONECT      CAY    4 CAS  NBK  HAY HAYA
CONECT      NAZ    3 CAR  CBA HNAZ
CONECT      CBA    3 OAB  NAZ  CBG
CONECT      CBB    3CLAE  CAK  CAL
CONECT      CBC    3 CAM  CAN  CBE
CONECT      CBD    3 CAI  CAJ  CBF
CONECT      CBE    3 CAO  CBC  CBF
CONECT      CBF    3 CBD  CBE  CBG
CONECT      CBG    3 CBA  CBF  NBK
CONECT      CBH    4 OAD  CAP  CAS  HBH
CONECT      NBI    3 CAA  CAU  CAV
CONECT      NBJ    3 CAT  CAW  CAX
CONECT      NBK    3 CAO  CAY  CBG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNAZ    1 NAZ
CONECT      HBH    1 CBH
END   
HET    B50             74
HETNAM     B50 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-
HETNAM   2 B50 methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carb
HETNAM   3 B50 oxamide
FORMUL      B50    C29 H37 Cl1 N4 O3

RESIDUE   B51      8
CONECT      S1     3 FE1  FE2  NI1
CONECT      FE1    3 S1   S2   S3
CONECT      S2     3 FE1  FE3  NI1
CONECT      S3     3 FE1  FE2  FE3
CONECT      FE2    3 S1   S3   S4
CONECT      FE3    3 S2   S3   S4
CONECT      S4     3 FE2  FE3  NI1
CONECT      NI1    3 S1   S2   S4
END   
HET    B51              8
HETNAM     B51 NICKEL/IRON/SULFUR CLUSTER
FORMUL      B51    Fe3 Ni1 S4

RESIDUE   B52     30
CONECT      C2     3 C1   N4   N1
CONECT      C3     3 N1   N6   N2
CONECT      C4     3 C1   O4   N2
CONECT      C1     3 C2   C4   C12
CONECT      O18    2 C17  H11
CONECT      C17    3 O18  O19  C15
CONECT      O19    1 C17
CONECT      C15    4 C17  C16  C11  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C11    3 C15  C12  N3
CONECT      C12    3 C1   C11  O13
CONECT      O13    1 C12
CONECT      N3     2 C11  N4
CONECT      N4     3 C2   N3   C14
CONECT      C14    4 N4   H14 H14A H14B
CONECT      O4     1 C4
CONECT      N1     2 C2   C3
CONECT      N6     3 C3   HN6 HN6A
CONECT      N2     3 C3   C4   HN2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN2    1 N2
CONECT      H11    1 O18
END   
HET    B52             30
HETNAM     B52 (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy
HETNAM   2 B52 rimido[4,5-c]pyridazin-3-yl)propanoic acid
FORMUL      B52    C10 H11 N5 O4

RESIDUE   B53     16
CONECT      O10    1 N9
CONECT      N9     2 O10  C4
CONECT      C4     3 N9   C1   C7
CONECT      C1     3 C4   O2   N3
CONECT      O2     1 C1
CONECT      C7     3 C4   N12  N6
CONECT      N12    3 C7  HN12 HN1A
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H5
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H5     1 N3
END   
HET    B53             16
HETNAM     B53 2,6-diamino-5-nitrosopyrimidin-4(3H)-one
FORMUL      B53    C4 H5 N5 O2

RESIDUE   B54     39
CONECT      O22    2 C21 HO22
CONECT      C21    3 O22  O23  C18
CONECT      O23    1 C21
CONECT      C18    3 C21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C20  C16  O14
CONECT      O14    2 C15  C13
CONECT      C13    4 O14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  N10  H11 H11A
CONECT      N10    3 C11  C4  HN10
CONECT      C4     3 N10  C5   N1
CONECT      C5     3 C4   N9   C2
CONECT      N9     2 C5   O24
CONECT      O24    1 N9
CONECT      C2     3 C5   O8   N2
CONECT      O8     1 C2
CONECT      N2     3 C2   C1   H15
CONECT      C1     3 N2   N1   N7
CONECT      N1     2 C4   C1
CONECT      N7     3 C1   HN7 HN7A
CONECT     HO22    1 O22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H15    1 N2
END   
HET    B54             39
HETNAM     B54 4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-y
HETNAM   2 B54 l)amino]propoxy}benzoic acid
FORMUL      B54    C14 H15 N5 O5

RESIDUE   B55     17
CONECT      O1     1 C5
CONECT      C5     3 O1   C2   N4
CONECT      C2     3 C5   N1   C3
CONECT      N1     2 C2   C1
CONECT      N4     3 C5   C4   HN4
CONECT      C4     3 N4   N3   N2
CONECT      N3     3 C4   HN3 HN3A
CONECT      N2     2 C4   C3
CONECT      C3     3 C2   N2   N5
CONECT      N5     3 C3   C1   HN5
CONECT      C1     3 N1   N5   S1
CONECT      S1     2 C1   HS1
CONECT      HN4    1 N4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN5    1 N5
CONECT      HS1    1 S1
END   
HET    B55             17
HETSYN     B55 2-amino-8-mercapto-1H-purin-6(9H)-one
HETNAM     B55 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one
FORMUL      B55    C5 H5 N5 O1 S1

RESIDUE   B56     25
CONECT      O9     1 C8
CONECT      C8     3 O9   N7   C10
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   N6   N4
CONECT      N6     3 C5   HN6 HN6A
CONECT      N4     2 C5   C3
CONECT      C10    3 C8   C3   N11
CONECT      C3     3 N4   C10  N1
CONECT      N1     3 C3   C2   C16
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      C16    4 N1   C12  H16  H9
CONECT      N11    2 C10  C12
CONECT      C12    3 C16  N11  C13
CONECT      C13    3 C12  O15  O14
CONECT      O15    1 C13
CONECT      O14    2 C13 HO14
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H16    1 C16
CONECT     HO14    1 O14
CONECT      H9     1 C16
END   
HET    B56             25
HETNAM     B56 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-ca
HETNAM   2 B56 rboxylic acid
FORMUL      B56    C8 H9 N5 O3

RESIDUE   B57     17
CONECT      O7     1 C1
CONECT      C1     3 O7   C6   N2
CONECT      C6     3 C1   N8   C5
CONECT      N8     3 C6   O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N11  N4
CONECT      N11    3 C3  HN11 HN1A
CONECT      N4     2 C3   C5
CONECT      C5     3 C6   N4   N12
CONECT      N12    3 C5  HN12 HN1B
CONECT      HN2    1 N2
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
END   
HET    B57             17
HETNAM     B57 2,6-diamino-5-nitropyrimidin-4(3H)-one
FORMUL      B57    C4 H5 N5 O3

RESIDUE   B58     17
CONECT      N10    3 C6  HN10 HN1A
CONECT      C6     3 N10  N1   C5
CONECT      N1     2 C6   N2
CONECT      N2     2 N1   C3
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   C3
CONECT      C3     3 N2   C4   N11
CONECT      N11    3 C3  HN11 HN1B
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN11    1 N11
CONECT     HN1B    1 N11
END   
HET    B58             17
HETNAM     B58 1H-imidazo[4,5-d]pyridazine-4,7-diamine
FORMUL      B58    C5 H6 N6

RESIDUE   B59     25
CONECT      O17    1 C1
CONECT      C1     3 O17  N2   C6
CONECT      N2     3 C1   C16  C3
CONECT      C16    4 N2   H16 H16A H16B
CONECT      C6     3 C1   C5   N7
CONECT      C5     3 C6   N4   N10
CONECT      N4     3 C5   C14  C3
CONECT      C14    4 N4   H14 H14A H14B
CONECT      C3     3 N2   N4   O15
CONECT      O15    1 C3
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C11  C9
CONECT      C11    3 C8   O12  H11
CONECT      O12    1 C11
CONECT      C9     3 C8   O13  N10
CONECT      O13    1 C9
CONECT      N10    3 C5   C9  HN10
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H11    1 C11
CONECT     HN10    1 N10
END   
HET    B59             25
HETNAM     B59 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridin
HETNAM   2 B59 e-6-carbaldehyde
FORMUL      B59    C9 H8 N4 O4

RESIDUE   B5A     33
CONECT      CAF    4 CAD  CAP  H1   H2
CONECT      CAD    4 CAF  NAL  H3   H4
CONECT      NAL    3 CAD  CAE  H5
CONECT      CAE    4 NAL  CAG  H7   H8
CONECT      CAG    4 CAE  CAP  H9   H10
CONECT      CAP    4 CAF  CAG  CAH  H11
CONECT      CAH    4 CAP  NAQ  H12  H13
CONECT      NAQ    3 CAH  NAK  C4
CONECT      NAK    2 NAQ  CAC
CONECT      CAC    3 NAK  C5   H14
CONECT      C5     3 CAC  C4   C6
CONECT      C4     3 NAQ  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H15
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAA
CONECT      NAA    3 C6   H16  H17
CONECT      H1     1 CAF
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 NAL
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAP
CONECT      H12    1 CAH
CONECT      H13    1 CAH
CONECT      H14    1 CAC
CONECT      H15    1 C2
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    B5A             33
HETNAM     B5A 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-
HETNAM   2 B5A amine
FORMUL      B5A    C11 H16 N6

RESIDUE   B5D     23
CONECT      C1     3 C2   N2   C5
CONECT      N1     3 S1   C8   HN1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   C2   O2
CONECT      CL1    1 C4
CONECT      C2     3 C1   S1   C3
CONECT      N2     3 C1   C8   HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL1  C3   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C8   H7   H7A  H7B
CONECT      C8     4 N1   N2   C7   H8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
END   
HET    B5D             23
HETNAM     B5D (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadi
HETNAM   2 B5D azine 1,1-dioxide
FORMUL      B5D    C8 H9 Cl1 N2 O2 S1

RESIDUE   B5F     52
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   P2
CONECT      P2     4 O2   O21  O22  O23
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O61  O62  O63
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O21    1 P2
CONECT      O22    2 P2  HO22
CONECT      O23    2 P2  HO23
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O31  O32  O33
CONECT      O31    2 P3' HO31
CONECT      O32    1 P3'
CONECT      O33    2 P3' HO33
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O41    2 P4  HO41
CONECT      O42    1 P4
CONECT      O43    2 P4  HO43
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  P5'
CONECT      P5'    4 O5'  O51  O52  O53
CONECT      O51    1 P5'
CONECT      O52    2 P5' HO52
CONECT      O53    2 P5' HO53
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O61    2 P6  HO61
CONECT      O62    2 P6  HO62
CONECT      O63    1 P6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO31    1 O31
xxCONECT     HO33    1 O33
CONECT      H4'    1 C4'
xxCONECT     HO41    1 O41
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
CONECT      H6'    1 C6'
xxCONECT     HO61    1 O61
xxCONECT     HO62    1 O62
END   
HET    B5F             52
HETNAM     B5F BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE
FORMUL      B5F    C12 H15 O20 P5

RESIDUE   B5P     55
CONECT      C1     4 C2   H11  H21  H31
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H13  H23  H33
CONECT      C4     4 C2   C5   H14  H24
CONECT      C5     4 C4   N1   H15  H25
CONECT      C6     3 C7   N1   O1
CONECT      C7     3 C6   C8   C12
CONECT      N1     3 C5   C6   C11
CONECT      N2     3 C8   C9   C11
CONECT      O1     1 C6
CONECT      C8     3 C7   N2   O2
CONECT      O2     2 C8   H12
CONECT      N3     2 C10  C11
CONECT      C9     3 N2   C10  H9
CONECT      C10    3 N3   C9   H10
CONECT      C11    3 N1   N2   N3
CONECT      C12    3 C7   N4   N5
CONECT      C13    3 C14  C19  S1
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16 H15A
CONECT      O6     1 S2
CONECT      S2     4 O6   O5   C18  N6
CONECT      O5     1 S2
CONECT      C18    4 S2  H118 H218 H318
CONECT      N6     3 S2   C17  HN6
CONECT      C17    3 N6   C19  C16
CONECT      C19    3 C13  C17  H19
CONECT      S1     4 C13  O4   O3   N4
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      N4     2 C12  S1
CONECT      C16    3 C15  C17  H16
CONECT      N5     3 C12  C14  H22
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C1
CONECT      H2     1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H33    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H12    1 O2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H15A    1 C15
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H22    1 N5
END   
HET    B5P             55
HETNAM     B5P N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimid
HETNAM   2 B5P azo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothi
HETNAM   3 B5P adiazin-7-yl}methanesulfonamide
FORMUL      B5P    C19 H22 N6 O6 S2

RESIDUE   B5R     41
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C21  F20  C19
CONECT      F20    1 C20
CONECT      C19    3 C20 CL19  C18
CONECT     CL19    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C8   C4
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F1   F3
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      F3     1 C7
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    B5R             41
HETNAM     B5R (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluo
HETNAM   2 B5R romethyl)phenyl]-2-hydroxy-2-methylpropanamide
FORMUL      B5R    C18 H13 Cl1 F4 N2 O3

RESIDUE   B5U     69
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C9     3 C5   C10  N14
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  N18
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C9   C13
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 H171 H172
CONECT      N18    3 C12  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C34
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C35
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 N29  C33 H341 H342
CONECT      C35    4 N32 H351 H352 H353
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H10    1 C10
CONECT      H18    1 N18
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    B5U             69
HETNAM     B5U 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl
HETNAM   2 B5U )propoxy]phenyl]amino]pyrazine-2-carboxamide
FORMUL      B5U    C27 H34 N6 O2

RESIDUE   B60     22
CONECT      O2     1 C1
CONECT      C1     3 O2   C4   N3
CONECT      C4     3 C1   C7   N9
CONECT      C7     3 C4   N6   N12
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H8
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    4 C10  N12  H11  H9
CONECT      N12    3 C7   C11  C13
CONECT      C13    4 N12  H13 H13A H13B
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 N3
CONECT      H9     1 C11
END   
HET    B60             22
HETNAM     B60 2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one
FORMUL      B60    C7 H9 N5 O1

RESIDUE   B61     35
CONECT      O2     1 C1
CONECT      C1     3 O2   C4   N3
CONECT      C4     3 C1   C7   N9
CONECT      C7     3 C4   N6   N12
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   N8   N3
CONECT      N8     3 C5   HN8 HN8A
CONECT      N3     3 C1   C5   H16
CONECT      N9     2 C4   C10
CONECT      C10    3 N9   C17  C11
CONECT      C17    4 C10  C23  H17 H17A
CONECT      C23    4 C17  O24  C25  C26
CONECT      O24    2 C23 HO24
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C11    4 C10  N12  H11 H171
CONECT      N12    3 C7   C11  C13
CONECT      C13    4 N12  H13 H13A H13B
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO24    1 O24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 N3
CONECT     H171    1 C11
END   
HET    B61             35
HETNAM     B61 2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihyd
HETNAM   2 B61 ropteridin-4(3H)-one
FORMUL      B61    C11 H17 N5 O2

RESIDUE   B62     24
CONECT      O12    1 C1
CONECT      C1     3 O12  N2   C6
CONECT      N2     3 C1   C3   HN2
CONECT      C6     3 C1   N7   C5
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C11  C9   H8
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    3 C9   C5  HN10
CONECT      C5     3 C6   N10  N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  HN13 HN1A
CONECT      HN2    1 N2
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
END   
HET    B62             24
HETNAM     B62 (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-
HETNAM   2 B62 one
FORMUL      B62    C7 H11 N5 O1

RESIDUE   B63     40
CONECT      O3     1 C15
CONECT      C15    3 O3   O2   C12
CONECT      O2     2 C15  HO2
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  N6
CONECT      N6     3 C9   C2   HN6
CONECT      C2     4 N6   C1   H2   H2A
CONECT      C1     4 C2   C3   H1   H1A
CONECT      C3     3 C1   C4   N1
CONECT      C4     4 C3   N2   H4   H16
CONECT      N2     3 C4   C5  H141
CONECT      C5     3 N2   N5   C6
CONECT      N5     2 C5   C8
CONECT      C8     3 N5   N4   N3
CONECT      N4     3 C8   HN4 HN4A
CONECT      N3     3 C8   C7   H15
CONECT      C7     3 N3   O1   C6
CONECT      O1     1 C7
CONECT      C6     3 C5   C7   N1
CONECT      N1     2 C3   C6
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H4     1 C4
CONECT     H141    1 N2
CONECT      H15    1 N3
CONECT      H16    1 C4
END   
HET    B63             40
HETNAM     B63 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)et
HETNAM   2 B63 hyl]amino}benzoic acid
FORMUL      B63    C15 H16 N6 O3

RESIDUE   B64     33
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CS1  H3
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O7     1 CS1
CONECT      N8     3 C9   CS1  HN8
CONECT      C9     3 N8   C10  C13
CONECT      C10    3 C9   S11  C14
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C18
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C10  O15  O17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT      O17    1 C14
CONECT      C18    3 C12  C19  S22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  S22  H21
CONECT      S22    2 C18  C21
CONECT      CS1    3 C3   O7   N8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HN8    1 N8
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    B64             33
HETSYN     B64 (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino
HETSYN   2 B64 }-4-oxobut-2-enoic acid
HETNAM     B64 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-
HETNAM   2 B64 4-oxo-2-butenoic acid 
FORMUL      B64    C14 H11 N1 O5 S2

RESIDUE   B65     44
CONECT      CAL    3 CAH  CAU  HAL
CONECT      CAH    3 CAL  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAM    3 CAI  CAU  HAM
CONECT      CAU    3 CAL  CAM  OAS
CONECT      OAS    2 CAU  CAV
CONECT      CAV    3 OAS  CAO  CAN
CONECT      CAO    3 CAV  CAT  HAO
CONECT      CAN    3 CAV  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAO  CAK  CAQ
CONECT      CAQ    4 CAT  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAR    4 CAP  CAW  HAR HARA
CONECT      CAW    4 CAR  PAX  SAY  HAW
CONECT      PAX    4 CAW  OAB  OAC  OAA
CONECT      OAB    2 PAX  HAB
CONECT      OAC    2 PAX  HAC
CONECT      OAA    1 PAX
CONECT      SAY    4 CAW  OAF  OAE  OAD
CONECT      OAF    1 SAY
CONECT      OAE    1 SAY
CONECT      OAD    2 SAY  HAD
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAW    1 CAW
xxCONECT      HAB    1 OAB
xxCONECT      HAC    1 OAC
CONECT      HAD    1 OAD
END   
HET    B65             44
HETSYN     B65 BPH-652
HETNAM     B65 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic a
HETNAM   2 B65 cid
FORMUL      B65    C16 H19 O7 P1 S1

RESIDUE   B66     45
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C21  H18
CONECT      C21    3 C18  N19  C20
CONECT      N19    3 C21  O20  O19
CONECT      O20    1 N19
CONECT      O19    1 N19
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C16  H19
CONECT      C16    3 C17  C19  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    4 C11  O10  N9   H15
CONECT      O10    2 C10  H16
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C8   C4
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F3   F1
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H15    1 C10
CONECT      H16    1 O10
END   
HET    B66             45
HETNAM     B66 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)pr
HETNAM   2 B66 opyl]amino}-2-(trifluoromethyl)benzonitrile
FORMUL      B66    C18 H16 F3 N3 O5

RESIDUE   B67     42
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   F3   C4
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   N8   C2
CONECT      N8     3 C3   O2   O1
CONECT      O2     1 N8
CONECT      O1     1 N8
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N9
CONECT      N9     3 C6   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  C12  C13
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C16
CONECT      C16    3 O14  C17  C21
CONECT      C17    3 C16  F17  C18
CONECT      F17    1 C17
CONECT      C18    3 C17  F18  C19
CONECT      F18    1 C18
CONECT      C19    3 C18  F19  C20
CONECT      F19    1 C19
CONECT      C20    3 C19  F20  C21
CONECT      F20    1 C20
CONECT      C21    3 C16  C20  F21
CONECT      F21    1 C21
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    B67             42
HETNAM     B67 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)p
HETNAM   2 B67 henyl]-3-(pentafluorophenoxy)propanamide
FORMUL      B67    C17 H10 F8 N2 O5

RESIDUE   B68     49
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C23    3 C24  O23  N22
CONECT      O23    1 C23
CONECT      N22    3 C23  C19 HN22
CONECT      C19    3 N22  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11  H13 H13A
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N8   C4
CONECT      N8     3 C3   O1   O2
CONECT      O1     1 N8
CONECT      O2     1 N8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F1   F3
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      F3     1 C7
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    B68             49
HETNAM     B68 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4
HETNAM   2 B68 -nitro-3-(trifluoromethyl)phenyl]propanamide
FORMUL      B68    C19 H18 F3 N3 O6

RESIDUE   B69     55
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      CAP    4 CAA  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAS  HAQ HAQA
CONECT      CAS    4 CAQ  CAV  HAS HASA
CONECT      CAV    3 CAS  CAI  CAH
CONECT      CAI    3 CAV  CAM  HAI
CONECT      CAM    3 CAI  CAX  HAM
CONECT      CAH    3 CAV  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAX    3 CAM  CAL  CAY
CONECT      CAY    3 CAX  CAO  CAN
CONECT      CAO    3 CAY  CAK  HAO
CONECT      CAK    3 CAO  CAW  HAK
CONECT      CAN    3 CAY  CAJ  HAN
CONECT      CAJ    3 CAN  CAW  HAJ
CONECT      CAW    3 CAK  CAJ  CAT
CONECT      CAT    4 CAW  CAR  HAT HATA
CONECT      CAR    4 CAT  CAU  HAR HARA
CONECT      CAU    4 CAR  CAZ  HAU HAUA
CONECT      CAZ    4 CAU  PBA  SBB  HAZ
CONECT      PBA    4 CAZ  OAC  OAD  OAB
CONECT      OAC    2 PBA KOAC
CONECT      OAD    2 PBA KOAD
CONECT      OAB    1 PBA
CONECT      SBB    4 CAZ  OAG  OAF  OAE
CONECT      OAG    1 SBB
CONECT      OAF    1 SBB
CONECT      OAE    2 SBB KOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAZ    1 CAZ
CONECT     KOAC    1 OAC
CONECT     KOAD    1 OAD
CONECT     KOAE    1 OAE
END   
HET    B69             55
HETNAM     B69 tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphona
HETNAM   2 B69 tobutane-1-sulfonate
FORMUL      B69    C20 H24 K3 O6 P1 S1

RESIDUE   B6A     47
CONECT      CAM    4 CAK  CAX  H1   H2
CONECT      CAK    4 CAM  NAQ  H3   H4
CONECT      NAQ    3 CAK  CAL  H5
CONECT      CAL    4 NAQ  CAN  H7   H8
CONECT      CAN    4 CAL  CAX  H9   H10
CONECT      CAX    4 CAM  CAN  CAO  H11
CONECT      CAO    4 CAX  NAY  H12  H13
CONECT      NAY    3 CAO  CAW  CAU
CONECT      CAW    3 NAY  CAJ  CAV
CONECT      CAJ    3 CAW  CAT  H14
CONECT      CAU    3 NAY  NAA  NAP
CONECT      NAA    3 CAU  H15  H16
CONECT      NAP    2 CAU  CAV
CONECT      CAV    3 CAW  NAP  CAI
CONECT      CAI    3 CAV  CAH  H17
CONECT      CAH    3 CAI  CAT  H18
CONECT      CAT    3 CAJ  CAH  CAR
CONECT      CAR    3 CAT  OAB  CAS
CONECT      OAB    1 CAR
CONECT      CAS    3 CAR  CAF  CAG
CONECT      CAF    3 CAS  CAD  H19
CONECT      CAD    3 CAF  CAC  H20
CONECT      CAC    3 CAD  CAE  H21
CONECT      CAE    3 CAC  CAG  H22
CONECT      CAG    3 CAS  CAE  H23
CONECT      H1     1 CAM
CONECT      H2     1 CAM
CONECT      H3     1 CAK
CONECT      H4     1 CAK
CONECT      H5     1 NAQ
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 CAN
CONECT      H10    1 CAN
CONECT      H11    1 CAX
CONECT      H12    1 CAO
CONECT      H13    1 CAO
CONECT      H14    1 CAJ
CONECT      H15    1 NAA
CONECT      H16    1 NAA
CONECT      H17    1 CAI
CONECT      H18    1 CAH
CONECT      H19    1 CAF
CONECT      H20    1 CAD
CONECT      H21    1 CAC
CONECT      H22    1 CAE
CONECT      H23    1 CAG
END   
HET    B6A             47
HETNAM     B6A [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl]
HETNAM   2 B6A (phenyl)methanone
FORMUL      B6A    C20 H22 N4 O1

RESIDUE   B6D     35
CONECT      C1     4 C2   O5   H1   O51
CONECT      N2     3 C7   C2   HN2
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C10  H9   H9A  H9B
CONECT      C2     4 C1   N2   C3   H2
CONECT      O7     1 C7
CONECT      N4     3 C4   C10  HN4
CONECT      C10    3 C9   N4   O10
CONECT      O10    1 C10
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      O51    2 C1   H18
CONECT      HO3    1 O3
CONECT      H18    1 O51
END   
HET    B6D             35
HETSYN     B6D 2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose, ba
HETSYN   2 B6D cillosamine
HETNAM     B6D 2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranos
HETNAM   2 B6D e
FORMUL      B6D    C10 H18 N2 O5

RESIDUE   B6F     80
CONECT      C1     4 C12  N31  H1   H2
CONECT      N1     3 C3   C5   H3
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H4
CONECT      N2     3 C3   C4   H5
CONECT      C3     3 N1   N2   O3
CONECT      N3     3 C16  C17  H6
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H7
CONECT      C5     4 N1   C4   C6   H8
CONECT      C6     4 S1   C5   H9   H10
CONECT      C7     4 C2   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    3 C10  O11  N31
CONECT      O11    1 C11
CONECT      C12    4 C1   C13  H19  H20
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    3 N3   C15  O16
CONECT      O16    1 C16
CONECT      C17    4 N3   C18  H27  H28
CONECT      C18    4 C17  C19  H29  H30
CONECT      C19    4 C18  C20  H31  H32
CONECT      C20    4 C19  C21  H33  H34
CONECT      C21    4 C20  C22  H35  H36
CONECT      C22    3 C21  O22  C23
CONECT      O22    1 C22
CONECT      C23    4 FE   C22  C24  C27
CONECT      C24    3 FE   C23  C25
CONECT      C25    3 FE   C24  C26
CONECT      C26    3 FE   C25  C27
CONECT      C27    3 FE   C23  C26
CONECT      C28    4 FE   C29  C32  H37
CONECT      C29    3 FE   C28  C30
CONECT      C30    3 FE   C29  C31
CONECT      C31    3 FE   C30  C32
CONECT      N31    3 C1   C11  H38
CONECT      C32    3 FE   C28  C31
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C28
CONECT      H38    1 N31
END   
HET    B6F             80
HETNAM     B6F [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{6-[
HETNAM   2 B6F (6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pe
HETNAM   3 B6F ntanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]
HETNAM   4 B6F iron
FORMUL      B6F    C32 H38 Fe1 N4 O4 S1

RESIDUE   B6P     91
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C11
CONECT      PA     4 O1A  O2A  O3A  O51
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PD     4 O1D  O2D  O3D  O3G
CONECT      PE     4 O1E  O2E  O3D  O3E
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      PZ     4 O1Z  O2Z  O3E  O52
CONECT      C11    4 N9   C21  O41  H11
CONECT      C12    4 C22  O42  N9Y  H12
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1D    2 PD  HO1D
CONECT      O1E    1 PE
CONECT      O1G    2 PG  HO1G
CONECT      N1Y    2 C2Y  C6Y
CONECT      O1Z    2 PZ  HO1Z
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2D    1 PD
CONECT      O2E    2 PE  HO2E
CONECT      O2G    1 PG
CONECT      C2Y    3 N1Y  N3Y  H2Y
CONECT      O2Z    1 PZ
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3D    2 PD   PE
CONECT      O3E    2 PE   PZ
CONECT      O3G    2 PD   PG
CONECT      N3Y    2 C2Y  C4Y
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C11  C41
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C12  C42
CONECT      C4Y    3 N3Y  C5Y  N9Y
CONECT      C51    4 C41  O51  H51 H51A
CONECT      O51    2 PA   C51
CONECT      C52    4 C42  O52  H52 H52A
CONECT      O52    2 PZ   C52
CONECT      C5Y    3 C4Y  C6Y  N7Y
CONECT      C6Y    3 N1Y  C5Y  N6Y
CONECT      N6Y    3 C6Y HN6Y HN6B
CONECT      N7Y    2 C5Y  C8Y
CONECT      C8Y    3 N7Y  N9Y  H8Y
CONECT      N9Y    3 C12  C4Y  C8Y
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT     HO1A    1 O1A
xxCONECT     HO1D    1 O1D
xxCONECT     HO1G    1 O1G
xxCONECT     HO1Z    1 O1Z
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
xxCONECT     HO2B    1 O2B
xxCONECT     HO2E    1 O2E
CONECT      H2Y    1 C2Y
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     HN6Y    1 N6Y
CONECT     HN6B    1 N6Y
CONECT      H8Y    1 C8Y
END   
HET    B6P             91
HETNAM     B6P P1,P6-Di(adenosine-5') hexaphosphate
FORMUL      B6P    C20 H30 N10 O25 P6

RESIDUE   B6S     18
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  OXT
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      OXT    2 S8   HXT
CONECT      HXT    1 OXT
END   
HET    B6S             18
HETNAM     B6S 1,3-benzothiazole-6-sulfonic acid
FORMUL      B6S    C7 H5 N1 O3 S2

RESIDUE   B70     43
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAJ  CAK  CAU
CONECT      CAU    3 CAT  CAO  CAN
CONECT      CAO    3 CAU  CAM  HAO
CONECT      CAM    3 CAO  CAS  HAM
CONECT      CAN    3 CAU  CAL  HAN
CONECT      CAL    3 CAN  CAS  HAL
CONECT      CAS    3 CAM  CAL  CAQ
CONECT      CAQ    4 CAS  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAR  HAP HAPA
CONECT      CAR    4 CAP  CAV  HAR HARA
CONECT      CAV    4 CAR  PAW  SAX  HAV
CONECT      PAW    4 CAV  OAB  OAC  OAA
CONECT      OAB    2 PAW KOAB
CONECT      OAC    2 PAW KOAC
CONECT      OAA    1 PAW
CONECT      SAX    4 CAV  OAF  OAE  OAD
CONECT      OAF    1 SAX
CONECT      OAE    2 SAX KOAE
CONECT      OAD    1 SAX
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAV    1 CAV
CONECT     KOAB    1 OAB
CONECT     KOAC    1 OAC
CONECT     KOAE    1 OAE
END   
HET    B70             43
HETNAM     B70 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1
HETNAM   2 B70 -sulfonate
FORMUL      B70    C16 H16 K3 O6 P1 S1

RESIDUE   B71     59
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    4 CAA  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  OAV HAT1 HAT2
CONECT      OAV    2 CAT  CAW
CONECT      CAW    3 OAV  CAK  CAI
CONECT      CAK    3 CAW  NAY  HAK
CONECT      CAI    3 CAW  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  NAY  HAJ
CONECT      NAY    3 CAK  CAJ  CAU
CONECT      CAU    4 NAY  CAX HAU1 HAU2
CONECT      CAX    4 CAU  PBA  PAZ  HAX
CONECT      PBA    4 CAX  OAF  OAG  OAC
CONECT      OAF    1 PBA
CONECT      OAG    2 PBA HOAG
CONECT      OAC    2 PBA HOAC
CONECT      PAZ    4 CAX  OAD  OAE  OAB
CONECT      OAD    2 PAZ HOAD
CONECT      OAE    1 PAZ
CONECT      OAB    2 PAZ HOAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAX    1 CAX
xxCONECT     HOAG    1 OAG
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAB    1 OAB
END   
HET    B71             59
HETSYN     B71 2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID
HETNAM     B71 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM
FORMUL      B71    C17 H32 N1 O7 P2 1+

RESIDUE   B72     48
CONECT      O1     2 C20  H24
CONECT      C20    3 O1   O2   C19
CONECT      O2     1 C20
CONECT      C19    4 C20  O3  H119 H219
CONECT      O3     2 C19  C1
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C17  C4
CONECT      C17    4 C3  H117 H217 H317
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   H6
CONECT      C18    4 C5  H118 H218 H318
CONECT      C7     4 C4   C8   H17  H27
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C14  C11
CONECT      C14    4 C12  C16  C15  H14
CONECT      C16    4 C14 H116 H216 H316
CONECT      C15    4 C14 H115 H215 H315
CONECT      C11    3 C12  O4   C10
CONECT      O4     2 C11  HO4
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT      H2     1 C2
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT      H6     1 C6
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H315    1 C15
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H24    1 O1
END   
HET    B72             48
HETNAM     B72 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphen
HETNAM   2 B72 oxy}acetic acid
FORMUL      B72    C20 H24 O4

RESIDUE   B73     62
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    2 PAZ HOAB
CONECT      OAC    2 PBA HOAC
CONECT      OAD    2 PAZ HOAD
CONECT      OAE    1 PAZ
CONECT      OAF    1 PBA
CONECT      OAG    2 PBA HOAG
CONECT      CAH    3 CAI  NAX  HAH
CONECT      CAI    3 CAH  NAY  HAI
CONECT      CAJ    3 NAX  NAY  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  NAX  HAU HAUA
CONECT      CAV    4 CAW  NAY  HAV HAVA
CONECT      CAW    4 CAV  PAZ  PBA  HAW
CONECT      NAX    3 CAH  CAJ  CAU
CONECT      NAY    3 CAI  CAJ  CAV
CONECT      PAZ    4 OAB  OAD  OAE  CAW
CONECT      PBA    4 OAC  OAF  OAG  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
END   
HET    B73             62
HETNAM     B73 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium
FORMUL      B73    C17 H35 N2 O6 P2 1+

RESIDUE   B75     60
CONECT      CAX    3 CBG  CBE  HAX
CONECT      CBG    3 CAX  CAT  CBF
CONECT      CAT    3 CBG  CAM  HAT
CONECT      CAM    3 CAT  CAL  HAM
CONECT      CAL    3 CAM  CAS  HAL
CONECT      CAS    3 CAL  CBF  HAS
CONECT      CBF    3 CBG  CAS  CAU
CONECT      CAU    3 CBF  CAR  HAU
CONECT      CAR    3 CAU  CBE  HAR
CONECT      CBE    3 CAX  CAR  SBK
CONECT      SBK    4 CBE  OAC  OAD  NAZ
CONECT      OAC    1 SBK
CONECT      OAD    1 SBK
CONECT      NAZ    3 SBK  CBB HNAZ
CONECT      CBB    3 NAZ  CAW  CAO
CONECT      CAW    3 CBB  CBD  HAW
CONECT      CAO    3 CBB  CAK  HAO
CONECT      CAK    3 CAO  CAQ  HAK
CONECT      CAQ    3 CAK  CBD  HAQ
CONECT      CBD    3 CAW  CAQ  CBC
CONECT      CBC    3 CBD  CAV  CAP
CONECT      CAV    3 CBC  CBA  HAV
CONECT      CAP    3 CBC  CAJ  HAP
CONECT      CAJ    3 CAP  CAN  HAJ
CONECT      CAN    3 CAJ  CBA  HAN
CONECT      CBA    3 CAV  CAN  CAY
CONECT      CAY    4 CBA  CBH HAY1 HAY2
CONECT      CBH    4 CAY  PBI  PBJ  OAE
CONECT      PBI    4 CBH  OAF  OAG  OAA
CONECT      OAF    1 PBI
CONECT      OAG    2 PBI HOAG
CONECT      OAA    2 PBI HOAA
CONECT      PBJ    4 CBH  OAH  OAI  OAB
CONECT      OAH    1 PBJ
CONECT      OAI    2 PBJ HOAI
CONECT      OAB    2 PBJ HOAB
CONECT      OAE    2 CBH HOAE
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAR    1 CAR
CONECT     HNAZ    1 NAZ
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAV    1 CAV
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
xxCONECT     HOAG    1 OAG
xxCONECT     HOAA    1 OAA
xxCONECT     HOAI    1 OAI
xxCONECT     HOAB    1 OAB
CONECT     HOAE    1 OAE
END   
HET    B75             60
HETSYN     B75 (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-
HETSYN   2 B75 YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
HETNAM     B75 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-
HETNAM   2 B75 3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID
FORMUL      B75    C24 H23 N1 O9 P2 S1

RESIDUE   B76     50
CONECT      CAN    3 CAI  CAX  HAN
CONECT      CAI    3 CAN  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAO    3 CAJ  CAX  HAO
CONECT      CAX    3 CAN  CAO  CAZ
CONECT      CAZ    3 CAX  CAT  CAQ
CONECT      CAT    3 CAZ  CBA  HAT
CONECT      CAQ    3 CAZ  CAL  HAQ
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAR    3 CAL  CBA  HAR
CONECT      CBA    3 CAT  CAR  CAY
CONECT      CAY    3 CBA  CAS  CAP
CONECT      CAS    3 CAY  CAW  HAS
CONECT      CAP    3 CAY  CAK  HAP
CONECT      CAK    3 CAP  CAM  HAK
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAW    3 CAS  CAM  OAV
CONECT      OAV    2 CAW  CAU
CONECT      CAU    4 OAV  CBB HAU1 HAU2
CONECT      CBB    4 CAU  PBC  PBD  OAC
CONECT      PBC    4 CBB  OAD  OAE  OAA
CONECT      OAD    2 PBC HOAD
CONECT      OAE    1 PBC
CONECT      OAA    2 PBC HOAA
CONECT      PBD    4 CBB  OAF  OAG  OAB
CONECT      OAF    2 PBD HOAF
CONECT      OAG    1 PBD
CONECT      OAB    2 PBD HOAB
CONECT      OAC    2 CBB HOAC
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
xxCONECT     HOAD    1 OAD
xxCONECT     HOAA    1 OAA
xxCONECT     HOAF    1 OAF
xxCONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
END   
HET    B76             50
HETNAM     B76 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-
HETNAM   2 B76 DIYL]BIS(PHOSPHONIC ACID)
FORMUL      B76    C20 H20 O8 P2

RESIDUE   B77     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C4   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    B77             32
HETNAM     B77 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
FORMUL      B77    C14 H15 N1 O2

RESIDUE   B78     32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O10    2 C3   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    B78             32
HETNAM     B78 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
FORMUL      B78    C14 H15 N1 O2

RESIDUE   B7C     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C9   HN4
CONECT      C5     3 C6   C4   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 N4   C8   H9   H9A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    B7C             39
HETNAM     B7C 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 B7C -7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one
FORMUL      B7C    C12 H16 N3 O7 P1

RESIDUE   B7D     28
CONECT      C01    4 C02  N05  N20  H01
CONECT      C02    4 C01 CL03 CL04  H02
CONECT     CL03    1 C02
CONECT     CL04    1 C02
CONECT      N05    3 C01  C06 HN05
CONECT      C06    3 N05  C07  C16
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07 CL09  C10
CONECT     CL09    1 C08
CONECT      C10    3 C08  S11  C15
CONECT      S11    4 C10  N12  O13  O14
CONECT      N12    3 S11 HN12 HN1A
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  H15
CONECT      C16    3 C06  C15  S17
CONECT      S17    4 C16  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 C01  S17 HN20
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     HN05    1 N05
CONECT      H07    1 C07
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H15    1 C15
CONECT     HN20    1 N20
END   
HET    B7D             28
HETNAM     B7D (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-b
HETNAM   2 B7D enzothiadiazine-7-sulfonamide 1,1-dioxide
FORMUL      B7D    C8 H8 Cl3 N3 O4 S2

RESIDUE   B7G     45
CONECT      C5     4 O5   C4   C6   H51
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H11
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C5   C3   O4   H41
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      C13    4 C12 H131 H132 H133
CONECT      H51    1 C5
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    B7G             45
HETNAM     B7G HEPTYL-BETA-D-GLUCOPYRANOSIDE
FORMUL      B7G    C13 H26 O6

RESIDUE   B7M     45
CONECT      O      1 C16
CONECT      C16    3 O    C15  HXT
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      HXT    1 C16
END   
HET    B7M             45
HETNAM     B7M (10E,12Z)-hexadeca-10,12-dienal
FORMUL      B7M    C16 H28 O1

RESIDUE   B7N    144
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O1     2 C26  HO1
CONECT      O2     2 C41  HO2
CONECT      O3     2 P    C43
CONECT      C21    4 C22  H21 H21A H21B
CONECT      C22    4 C21  C18  H22 H22A
CONECT      C18    4 C22  C19  H18 H18A
CONECT      C19    4 C18  C28  H19 H19A
CONECT      C28    4 C19  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C42  H40 H40A
CONECT      C42    3 C40  O7   O9
CONECT      O7     1 C42
CONECT      O9     2 C42  C45
CONECT      C45    4 O9   C15  H45 H45A
CONECT      C15    4 C45  C16  O8   H15
CONECT      C16    4 C15  O10  H16 H16A
CONECT      O10    2 C16  P
CONECT      P      4 O3   O10  O4   O5
CONECT      O4     1 P
CONECT      O5     2 P    HO5
CONECT      C43    4 O3   C41  C44  H43
CONECT      C41    4 O2   C43  C26  H41
CONECT      C26    4 O1   C41  C17  H26
CONECT      C17    4 C26  O13  C20  H17
CONECT      O13    2 C17 HO13
CONECT      C20    4 C17  O12  C44  H20
CONECT      O12    2 C20 HO12
CONECT      C44    4 C43  C20  O11  H44
CONECT      O11    2 C44 HO11
CONECT      O8     2 C15  C27
CONECT      C27    3 O8   O6   C25
CONECT      O6     1 C27
CONECT      C25    4 C27  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C14  H23 H23A
CONECT      C14    4 C23  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
xxCONECT      HO5    1 O5
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT     HO13    1 O13
CONECT      H20    1 C20
CONECT     HO12    1 O12
CONECT      H44    1 C44
CONECT     HO11    1 O11
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
END   
HET    B7N            144
HETNAM     B7N (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pen
HETNAM   2 B7N tahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoy
HETNAM   3 B7N loxy)methyl]ethyl (9Z)-octadec-9-enoate
FORMUL      B7N    C45 H85 O13 P1

RESIDUE   B80     58
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C20  N26
CONECT      O30    1 S35
CONECT      C20    4 S35  H20 H20A H20B
CONECT      N26    3 S35  C10 HN26
CONECT      C10    3 N26  C4   C7
CONECT      C4     3 C10  C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C7     3 C10  C12  H7
CONECT      C12    3 C7   C9   S34
CONECT      C9     3 C3   C12  N23
CONECT      N23    2 C9   C15
CONECT      S34    4 C12  O28  O29  N24
CONECT      O28    1 S34
CONECT      O29    1 S34
CONECT      N24    3 S34  C15 HN24
CONECT      C15    3 N23  N24  C13
CONECT      C13    3 C15  C14  C16
CONECT      C14    3 C13  O32  C17
CONECT      O32    2 C14 HO32
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  C22  N25  H18
CONECT      C22    4 C18  C19  H22 H22A
CONECT      C19    4 C22  H19 H19A H19B
CONECT      C16    3 C13  O27  N25
CONECT      O27    1 C16
CONECT      N25    3 C18  C16  C21
CONECT      C21    4 N25  C8   H21 H21A
CONECT      C8     3 C21  C1   C2
CONECT      C1     3 C8   C5   H1
CONECT      C5     3 C1   C11  H5
CONECT      C2     3 C8   C6   H2
CONECT      C6     3 C2   C11  H6
CONECT      C11    3 C5   C6   F33
CONECT      F33    1 C11
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN26    1 N26
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     HN24    1 N24
CONECT     HO32    1 O32
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
END   
HET    B80             58
HETNAM     B80 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1
HETNAM   2 B80 ,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-ben
HETNAM   3 B80 zothiadiazin-7-yl}methanesulfonamide
FORMUL      B80    C22 H23 F1 N4 O6 S2

RESIDUE   B81     51
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    B81             51
HETSYN     B81 5-Androstenediol
HETNAM     B81 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
FORMUL      B81    C19 H30 O2

RESIDUE   B82     46
CONECT      S1     4 O26  O25  N20  C2
CONECT      O26    1 S1
CONECT      O25    1 S1
CONECT      N20    3 S1   C23  C21
CONECT      C23    4 N20  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C21    4 N20  C22  H21  H18
CONECT      C22    4 C21  H22 H22A  H19
CONECT      C2     3 S1   C18  C3
CONECT      C18    3 C2   BR   C17
CONECT      BR     1 C18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C4   H16
CONECT      C4     3 C16  C5   C3
CONECT      C5     3 C4   O15  N6
CONECT      O15    1 C5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  C9
CONECT      C9     3 C8   O45  O10
CONECT      O45    1 C9
CONECT      O10    2 C9  HO10
CONECT      C3     3 C2   C4   H3
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HO10    1 O10
CONECT      H3     1 C3
CONECT      H18    1 C21
CONECT      H19    1 C22
END   
HET    B82             46
HETSYN     B82 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)ben
HETSYN   2 B82 zoic acid
HETNAM     B82 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)
HETNAM   2 B82 benzoic acid
FORMUL      B82    C18 H19 Br1 N2 O5 S1

RESIDUE   B83     61
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      N10    3 C2   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N26
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      N26    3 C16  C27  C31
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 N26  C30  H31 H31A
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C33    4 C28  H33 H33A H33B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    B83             61
HETSYN     B83 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyben
HETSYN   2 B83 zoyl}amino)benzoic acid
HETNAM     B83 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyph
HETNAM   2 B83 enyl}carbonyl)amino]benzoic acid
FORMUL      B83    C27 H28 N2 O4

RESIDUE   B84     70
CONECT      S1     4 O2   O3   N4   C22
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   C5   C15
CONECT      C5     4 N4   C8   H5   H5A
CONECT      C8     4 C5   N11  H8   H8A
CONECT      N11    3 C8   C12  C18
CONECT      C12    4 N11  C15  H12 H12A
CONECT      C15    4 N4   C12  H15 H15A
CONECT      C18    4 N11  H18 H18A H18B
CONECT      C22    3 S1   C23  C30
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C23  C27  H25
CONECT      C27    3 C25  C28  C32
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C22  C28  H30
CONECT      C32    4 C27  C34  C51  H32
CONECT      C34    4 C32  C37  H34 H34A
CONECT      C37    4 C34  C39  C48  H37
CONECT      C39    4 C37  C42  H39 H39A
CONECT      C42    4 C39  C45  H42 H42A
CONECT      C45    4 C42  C48  H45 H45A
CONECT      C48    4 C37  C45  H48 H48A
CONECT      C51    3 C32  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C55 HN53
CONECT      C55    3 N53  S56  N65
CONECT      S56    2 C55  C57
CONECT      C57    3 S56  N58  C64
CONECT      N58    2 C57  C59
CONECT      C59    3 N58  C60  O66
CONECT      C60    3 C59  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C57  C62  N65
CONECT      N65    2 C55  C64
CONECT      O66    2 C59  C67
CONECT      C67    4 O66  H67 H67A H67B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN53    1 N53
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     H67B    1 C67
END   
HET    B84             70
HETNAM     B84 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyri
HETNAM   2 B84 din-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl
HETNAM   3 B84 }propanamide
FORMUL      B84    C26 H33 N5 O4 S2

RESIDUE   B85     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   P8   H7   H7A
CONECT      P8     4 C7   O9   O10  O11
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O11    2 P8  HO11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO10    1 O10
xxCONECT     HO11    1 O11
END   
HET    B85             20
HETNAM     B85 benzylphosphonic acid
FORMUL      B85    C7 H9 O3 P1

RESIDUE   B86     29
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   O9
CONECT      N4     3 C3   C5   C10
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   F8
CONECT      N7     3 C1   HN7 HN7A
CONECT      F8     1 C6
CONECT      O9     1 C3
CONECT      C10    4 N4   O11  C14  H10
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C15  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C10  C13  H14 H14A
CONECT      C15    4 C12  O16  H15 H15A
CONECT      O16    2 C15 HO16
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO16    1 O16
END   
HET    B86             29
HETNAM     B86 2'-deoxy-5-fluorocytidine
FORMUL      B86    C9 H12 F1 N3 O4

RESIDUE   B87     54
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C6
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 N3   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   N9   H8   H8A
CONECT      N9     3 C8   C10  C14
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 N9   C13  H14 H14A
CONECT      C15    3 N12  C16  N20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C21
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C15  C19
CONECT      C21    3 C17  S22  C25
CONECT      S22    2 C21  C23
CONECT      C23    3 S22  C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C21  C24  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    B87             54
HETNAM     B87 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-yle
HETNAM   2 B87 thyl)piperazin-1-yl]pyrimidine
FORMUL      B87    C22 H25 N5 O1 S1

RESIDUE   B88     29
CONECT      O4     1 P2
CONECT      P2     4 O4   O5   C9   C6
CONECT      O5     2 P2   HO5
CONECT      C9     4 P2   N1   C12  H9
CONECT      N1     3 C9   HN1 HN1A
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C6     4 P2   C7   H6   H6A
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     3 C7   O1   O6
CONECT      O1     2 C8   HO1
CONECT      O6     1 C8
CONECT      C13    4 C7   C14  H13 H13A
CONECT      C14    3 C13  O3   O2
CONECT      O3     2 C14  HO3
CONECT      O2     1 C14
xxCONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HO3    1 O3
END   
HET    B88             29
HETNAM     B88 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met
HETNAM   2 B88 hyl}butanedioic acid
FORMUL      B88    C7 H14 N1 O6 P1

RESIDUE   B89     47
CONECT      CAA    4 CAG  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    2 CAS HOAC
CONECT     CLAD    1 CAE
CONECT      CAE    3CLAD  CAF  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    4 CAA  CAT  HAG HAGA
CONECT      CAH    4 CAF  OAQ  HAH HAHA
CONECT      CAI    4 CAK  OAP  HAI HAIA
CONECT      CAJ    4 CAL  OAP  HAJ HAJA
CONECT      CAK    4 CAI  CAV  HAK HAKA
CONECT      CAL    4 CAJ  CAV  HAL HALA
CONECT      CAM    4 CAR  CAW  HAM HAMA
CONECT      CAN    4 CAS  CAW  HAN HANA
CONECT      NAO    2 OAQ  CAT
CONECT      OAP    2 CAI  CAJ
CONECT      OAQ    2 CAH  NAO
CONECT      CAR    3 OAB  CAM  CAU
CONECT      CAS    3 OAC  CAN  CAU
CONECT      CAT    3 CAG  NAO  CAU
CONECT      CAU    3 CAR  CAS  CAT
CONECT      CAV    4 CAK  CAL  CAW  HAV
CONECT      CAW    4 CAM  CAN  CAV  HAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    B89             47
HETSYN     B89 tepraloxydim
HETNAM     B89 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propan
HETNAM   2 B89 imidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex
HETNAM   3 B89 -2-en-1-one
FORMUL      B89    C17 H24 Cl1 N1 O4

RESIDUE   B8D     27
CONECT      OA4    2 CJ1 HOA4
CONECT      CJ1    4 OA4  CJ2  OJ5  HJ1
CONECT      CJ2    4 CJ1  OJ2  CJ3  HJ2
CONECT      OJ2    2 CJ2 HOJ2
CONECT      CJ3    4 CJ2  OJ3  CJ4  HJ3
CONECT      OJ3    2 CJ3 HOJ3
CONECT      CJ4    4 CJ3  OJ4  CJ5  HJ4
CONECT      OJ4    2 CJ4  CJ7
CONECT      CJ5    4 CJ4  OJ5  CJ6  HJ5
CONECT      OJ5    2 CJ1  CJ5
CONECT      CJ6    4 CJ5  OJ6  HJ6 HJ6A
CONECT      OJ6    2 CJ6 HOJ6
CONECT      CJ7    4 OJ4  HJ7 HJ7A HJ7B
CONECT     HOA4    1 OA4
CONECT      HJ1    1 CJ1
CONECT      HJ2    1 CJ2
CONECT     HOJ2    1 OJ2
CONECT      HJ3    1 CJ3
CONECT     HOJ3    1 OJ3
CONECT      HJ4    1 CJ4
CONECT      HJ5    1 CJ5
CONECT      HJ6    1 CJ6
CONECT     HJ6A    1 CJ6
CONECT     HOJ6    1 OJ6
CONECT      HJ7    1 CJ7
CONECT     HJ7A    1 CJ7
CONECT     HJ7B    1 CJ7
END   
HET    B8D             27
HETNAM     B8D 4-O-methyl-alpha-D-glucopyranose
FORMUL      B8D    C7 H14 O6

RESIDUE   B8L     77
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C66
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      O9     2 C9   C15
CONECT      C14    4 C8   N13 H141 H142
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C29
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  O26  C27
CONECT      O26    2 C26  C30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  O29
CONECT      O29    2 C29  H29
CONECT      C66    4 C6   C71  C72  H66
CONECT      C71    4 C66  C81 H711 H712
CONECT      C72    4 C66 H721 H722 H723
CONECT      C81    4 C71 H811 H812 H813
CONECT      C30    4 O26 H301 H302 H303
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 O29
CONECT      H66    1 C66
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    B8L             77
HETSYN     B8L BALANOL ANALOG 8
HETNAM     B8L 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2
HETNAM   2 B8L -HYDROXY-5-METHOXYBENZOYL)BENZOATE
FORMUL      B8L    C32 H36 N2 O7

RESIDUE   B8M     47
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   H
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 O
END   
HET    B8M             47
HETNAM     B8M (8E,10Z)-HEXADECA-8,10-DIEN-1-OL
FORMUL      B8M    C16 H30 O1

RESIDUE   B90     54
CONECT      N1     2 C2   N5
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 N1   C4   HN5
CONECT      C6     3 C3   C7   C14
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C21
CONECT      C20    3 N16  C19  N24
CONECT      C21    3 C19  N22  N25
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C20  C23
CONECT      N25    3 C21  C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  P36
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      P36    4 C29  C37  C41  O45
CONECT      C37    4 P36  H37 H37A H37B
CONECT      C41    4 P36  H41 H41A H41B
CONECT      O45    1 P36
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
END   
HET    B90             54
HETNAM     B90 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-
HETNAM   2 B90 indazol-4-yl)ethenyl]-9H-purin-6-amine
FORMUL      B90    C23 H22 N7 O1 P1

RESIDUE   B91     66
CONECT      C1     3 N1   N6   C29
CONECT      F1     1 C19
CONECT      N1     3 C1   C3   C26
CONECT      O1     1 C12
CONECT      C2     4 C24  C28  H2   H2A
CONECT      F2     1 C19
CONECT      N2     3 C12  C13  HN2
CONECT      C3     3 N1   C4   H3
CONECT      F3     1 C19
CONECT      N3     3 C15  C22  C23
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C23  C25
CONECT      C5     3 C4   C6   C10
CONECT      N5     2 C26  C29
CONECT      C6     3 C5   C7   C11
CONECT      N6     2 C1   C33
CONECT      C7     3 C6   C8   H7
CONECT      N7     2 C30  C33
CONECT      C8     3 C7   C9   H8
CONECT      N8     3 C24  C30  HN8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    3 O1   N2   C9
CONECT      C13    3 N2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 F1   F2   F3   C17
CONECT      C22    3 N3   C25  H22
CONECT      C23    3 N3   N4   H23
CONECT      C24    4 C2   N8   C28  H24
CONECT      C25    3 N4   C22  C27
CONECT      C26    3 N1   N5   H26
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C2   C24  H28 H28A
CONECT      C29    3 C1   N5   C30
CONECT      C30    3 N7   N8   C29
CONECT      C33    3 N6   N7   H33
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H33    1 C33
END   
HET    B91             66
HETNAM     B91 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4
HETNAM   2 B91 -methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorome
HETNAM   3 B91 thyl)phenyl]benzamide
FORMUL      B91    C29 H25 F3 N8 O1

RESIDUE   B92     78
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N21  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  N20  H19
CONECT      N20    3 C19  N21  C42
CONECT      N21    3 C12  N20  C22
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C42
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  C27  N32  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    3 C28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      N32    3 C26  C33 HN32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36  H35 H35A
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      C42    3 N20  N24  O43
CONECT      O43    1 C42
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO8    1 O8
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO31    1 O31
CONECT     HN32    1 N32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    B92             78
HETNAM     B92 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)
HETNAM   2 B92 amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-
HETNAM   3 B92 [1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-o
HETNAM   4 B92 xopentanoic acid
FORMUL      B92    C29 H35 N5 O9

RESIDUE   B93     78
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N24  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C22
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  C21  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      C22    4 C14  N23  H22 H22A
CONECT      N23    3 C22  N24  C42
CONECT      N24    3 C12  N23  C25
CONECT      C25    3 N24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C42
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C40
CONECT      N37    3 C36  C38 HN37
CONECT      C38    3 N37  N39  H38
CONECT      N39    2 C38  C40
CONECT      C40    3 C36  N39  C41
CONECT      C41    3 C33  C40  H41
CONECT      C42    3 N23  N27  O43
CONECT      O43    1 C42
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN30    1 N30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT     HN37    1 N37
END   
HET    B93             78
HETNAM     B93 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amin
HETNAM   2 B93 o]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahy
HETNAM   3 B93 dro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}am
HETNAM   4 B93 ino)-4-oxopentanoic acid
FORMUL      B93    C29 H35 N7 O7

RESIDUE   B94     71
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C4   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N30  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  N29  H15
CONECT      C16    4 C15  C18  H16 H16A
CONECT      N29    3 C15  N30  C40
CONECT      N30    3 C12  N29  C31
CONECT      C31    3 N30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  C40
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37 HO39
CONECT      C40    3 N29  N33  O41
CONECT      O41    1 C40
CONECT      C18    4 C16  N5   H22  H23
CONECT      N5     3 C18  C19  H24
CONECT      C19    3 N5   C20  O9
CONECT      C20    4 C19  C21  H25  H26
CONECT      O9     1 C19
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H27
CONECT      C23    3 C22  C24  H28
CONECT      C24    3 C23  C25  CL1
CONECT      C25    3 C24  C26  H29
CONECT      C26    3 C21  C25  H30
CONECT      CL1    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO39    1 O39
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 N5
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C22
CONECT      H28    1 C23
CONECT      H29    1 C25
CONECT      H30    1 C26
END   
HET    B94             71
HETNAM     B94 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorop
HETNAM   2 B94 henyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-
HETNAM   3 B94 1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)
HETNAM   4 B94 -4-oxopentanoic acid
FORMUL      B94    C26 H30 Cl1 N5 O9

RESIDUE   B95     39
CONECT      OAA    1 CAR
CONECT     BRAB    1 CAS
CONECT      CAC    3 CAD  CAG  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAC  CAS  HAG
CONECT      CAH    3 CAD  CAU  HAH
CONECT      CAI    3 CAE  CAV  HAI
CONECT      CAJ    3 CAF  CAW  HAJ
CONECT      CAK    4 CAL  NAO  HAK HAKA
CONECT      CAL    4 CAK  CAT  HAL HALA
CONECT      CAM    4 OAQ  CAR  HAM HAMA
CONECT      NAN    3 CAT  CAV HNAN
CONECT      NAO    3 CAK  CAR HNAO
CONECT      NAP    2 CAT  CAW
CONECT      OAQ    2 CAM  CAU
CONECT      CAR    3 OAA  CAM  NAO
CONECT      CAS    3BRAB  CAG  CAU
CONECT      CAT    3 CAL  NAN  NAP
CONECT      CAU    3 CAH  OAQ  CAS
CONECT      CAV    3 CAI  NAN  CAW
CONECT      CAW    3 CAJ  NAP  CAV
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAO    1 NAO
CONECT     HNAN    1 NAN
END   
HET    B95             39
HETNAM     B95 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ace
HETNAM   2 B95 tamide
FORMUL      B95    C17 H16 Br1 N3 O2

RESIDUE   B96     76
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   C31
CONECT      C5     3 C4   C6   C34
CONECT      C6     3 C5   C7   O41
CONECT      C31    3 C4   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    3 N11  C20  C24
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C15  C23  H24
CONECT      C25    4 C22 H251 H252 H253
CONECT      O41    2 C6   C42
CONECT      C42    4 O41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  C49
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45  O47 H461 H462
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49 H481 H482
CONECT      C49    4 N44  C48 H491 H492
CONECT      H2     1 N2
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
END   
HET    B96             76
HETNAM     B96 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORP
HETNAM   2 B96 HOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
FORMUL      B96    C31 H37 N5 O3

RESIDUE   B97     45
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C20  C18  H19
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C10  C8   H9
CONECT      C14    3 C15  C13  H14
CONECT      C20    3 C19  C21  H20
CONECT      C24    3 C18  N23  H24
CONECT      C16    3 C15  C17  C11
CONECT      C17    3 C16  C5   C8
CONECT      C18    3 C19  C24  C13
CONECT      C11    3 C10  C16  N12
CONECT      C5     3 C17  C6   N4
CONECT      C8     3 C9   C17  S7
CONECT      C13    3 C14  C18  N12
CONECT      C6     3 C5   C25  S7
CONECT      C21    3 C20  C22  N23
CONECT      C25    3 C6   N27  O26
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C2     4 C3   C1   N27  H2
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N23    2 C24  C21
CONECT      N12    2 C11  C13
CONECT      N4     3 C5   C3   HN4
CONECT      N27    3 C25  C2  HN27
CONECT      O26    1 C25
CONECT      S7     2 C8   C6
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT     HN27    1 N27
END   
HET    B97             45
HETNAM     B97 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tet
HETNAM   2 B97 rahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinol
HETNAM   3 B97 in-8-one
FORMUL      B97    C21 H18 N4 O1 S1

RESIDUE   B98     34
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C19    3 C18  C3   H19
CONECT      C18    3 C19  C17  C6
CONECT      C17    3 C18  C8   N16
CONECT      C3     3 C4   C19  O2
CONECT      C6     3 C5   C18  S7
CONECT      C8     3 C17  C9   S7
CONECT      C9     3 C8   N11  O10
CONECT      C15    4 C12  N16  H15 H15A
CONECT      C12    4 C15  C13  N11  H12
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N16    3 C17  C15 HN16
CONECT      N11    3 C9   C12 HN11
CONECT      N14    3 C13 HN14 HN1A
CONECT      O10    1 C9
CONECT      O2     2 C3   C1
CONECT      S7     2 C6   C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN16    1 N16
CONECT     HN11    1 N11
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    B98             34
HETNAM     B98 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1
HETNAM   2 B98 ]benzothieno[3,2-e][1,4]diazepin-5-one
FORMUL      B98    C13 H15 N3 O2 S1

RESIDUE   B99     60
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N1   C8
CONECT      N1     3 C2   N2   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C3   C7
CONECT      C9     3 C6   C10  C24
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O1   C23
CONECT      O1     2 C11  C12
CONECT      C12    4 O1   C13  H12 H12A
CONECT      C13    4 C12  N3   C14  H13
CONECT      N3     3 C13  HN3 HN3A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  N4   H16
CONECT      N4     3 C16  C17  HN4
CONECT      C17    3 N4   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C17  C21
CONECT      C23    3 C11  N5   H23
CONECT      N5     2 C23  C24
CONECT      C24    3 C9   N5   C25
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O2   H27
CONECT      O2     2 C27  C28
CONECT      C28    3 C25  O2   H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN1    1 N1
CONECT      HN4    1 N4
END   
HET    B99             60
HETNAM     B99 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyrid
HETNAM   2 B99 in-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
FORMUL      B99    C28 H25 N5 O2

RESIDUE   B9A    116
CONECT      C1A    3 C2A  CDA  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  CEA  C28
CONECT      C5A    3 C6A  CBA  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  CCA  H8A
CONECT      C9A    3 N9A  CCA  CDA
CONECT      N9A    3 C9A  C15  H9A
CONECT      NAA    2 CBA  CEA
CONECT      CBA    3 C5A  NAA  CCA
CONECT      CCA    3 C8A  C9A  CBA
CONECT      CDA    3 C1A  C9A  CEA
CONECT      CEA    3 C4A  NAA  CDA
CONECT      C15    4 N9A  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N9B H261 H262
CONECT      C28    4 C4A  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    4 S29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  O38  N39 HC37
CONECT      O38    2 C37 HO38
CONECT      N39    3 C37  C40  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    4 C40  S42 H411 H412
CONECT      S42    2 C41  C43
CONECT      C43    4 S42  C5B H431 H432
CONECT      C1B    3 C2B  CDB  H1B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  CEB  H4B
CONECT      C5B    3 C43  C6B  CBB
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  CCB  H8B
CONECT      C9B    3 CCB  CDB  N9B
CONECT      NAB    2 CBB  CEB
CONECT      CBB    3 C5B  NAB  CCB
CONECT      CCB    3 C8B  C9B  CBB
CONECT      CDB    3 C1B  C9B  CEB
CONECT      CEB    3 C4B  NAB  CDB
CONECT      N9B    3 C26  C9B  H9B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 N9A
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HC37    1 C37
CONECT     HO38    1 O38
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H9B    1 N9B
END   
HET    B9A            116
HETNAM     B9A MACROCYCLIC-BIS-9-AMINO-ACRIDINE
FORMUL      B9A    C46 H58 N8 O2 S2

RESIDUE   B9D     24
CONECT      O1     2 C1   HO1
CONECT      O      2 C1   C5
CONECT      C1     4 O1   O    C2   H1
CONECT      F1     1 C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O    F1   C4   C6
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    B9D             24
HETNAM     B9D (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3
HETNAM   2 B9D ,4,5-tetrol
FORMUL      B9D    C6 H11 F1 O6

RESIDUE   B9M     45
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    2 C14  C12
CONECT      C12    2 C13  C11
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   O   H11C H12C
CONECT      O      2 C1   H
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H      1 O
END   
HET    B9M             45
HETNAM     B9M (10E)-hexadec-10-en-12-yn-1-ol
FORMUL      B9M    C16 H28 O1

RESIDUE    BA      1
END   
HET    BA               1
HETNAM     BA  BARIUM ION
FORMUL      BA     Ba1 2+

RESIDUE   BA1     66
CONECT      C1'    3 C2'  O1'  N1'
CONECT      C2'    3 C1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5' HO5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1'  C3  HN1'
CONECT      N1     3 C2   C7   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 N1'  C2   C4   H3
CONECT      C4     4 C3   C5   OAC  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 N1   C6   H71  H72
CONECT      OAC    2 C4   C1B
CONECT      C1B    3 OAC  OBC  C2B
CONECT      OBC    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B HO4'
CONECT      C5B    3 C4B  C6B  C8'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    2 C6B HO6'
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C8'    3 C5B  O8'  C9'
CONECT      O8'    1 C8'
CONECT      C9'    3 C8'  CXU  CXY
CONECT      CXU    3 C9'  OXU  CX4
CONECT      OXU    2 CXU H2OA
CONECT      CX4    3 CXU  CXE H112
CONECT      CXE    3 CX4  CXO H122
CONECT      CXO    3 CXE  CXY H132
CONECT      CXY    3 C9'  CXO  CX8
CONECT      CX8    3 CXY  OX8  OXI
CONECT      OX8    2 CX8 H2OF
CONECT      OXI    1 CX8
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO5'    1 O5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN1'    1 N1'
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3B    1 C3B
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      H7B    1 C7B
CONECT     H2OA    1 OXU
CONECT     H112    1 CX4
CONECT     H122    1 CXE
CONECT     H132    1 CXO
CONECT     H2OF    1 OX8
END   
HET    BA1             66
HETNAM     BA1 BALANOL
FORMUL      BA1    C28 H26 N2 O10

RESIDUE   BA2     84
CONECT      O31    1 C30
CONECT      C30    3 O31  N32  N29
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C28  C26  H33
CONECT      C28    4 C33  N29  C27  H28
CONECT      N29    3 C30  C28  H29
CONECT      C27    4 C28  S25 H271 H272
CONECT      C26    4 C33  S25  C24  H26
CONECT      S25    2 C27  C26
CONECT      C24    4 C26  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C19 H211 H212
CONECT      C19    3 C21  O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C17  H18
CONECT      C17    4 N18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C14  C8   H13
CONECT      C8     3 N13  N9   N7
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2C
CONECT      N1     2 C6   C2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N10 H5'1 H5'2
CONECT      N10    3 C5'  C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H32    1 N32
CONECT      H29    1 N29
CONECT      H33    1 C33
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 N18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 N13
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2C    1 C2
END   
HET    BA2             84
HETNAM     BA2 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOH
HETNAM   2 BA2 EXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)
HETNAM   3 BA2 BUTYL]AMINO}ADENOSINE
FORMUL      BA2    C26 H42 N10 O5 S1

RESIDUE   BA3     76
CONECT      N9A    3 C8A  C4A  C1B
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5B    2 C5B  PE
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H2
CONECT      C1B    4 N9A  O4B  C2B  H1B
CONECT      PE     4 O5B  O1E  O2E  O3E
CONECT      O1E    1 PE
CONECT      O2E    2 PE   H2E
CONECT      O3E    2 PE   PF
CONECT      PF     4 O3E  O1F  O2F  O3F
CONECT      O1F    1 PF
CONECT      O2F    2 PF   H2F
CONECT      O3F    2 PF   PG
CONECT      PG     4 O3F  O1G  O2G  O5D
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O5D    2 PG   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2D
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  N6G  N1G
CONECT      N6G    3 C6G H6G1 H6G2
CONECT      N1G    2 C6G  C2G
CONECT      C2G    3 N1G  N3G  H5
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H3     1 O3B
CONECT      H2B    1 C2B
CONECT      H2     1 O2B
CONECT      H1B    1 C1B
xxCONECT      H2E    1 O2E
xxCONECT      H2F    1 O2F
xxCONECT      H2G    1 O2G
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H1     1 C2D
CONECT      H2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT     H6G1    1 N6G
CONECT     H6G2    1 N6G
CONECT      H5     1 C2G
END   
HET    BA3             76
HETNAM     BA3 BIS(ADENOSINE)-5'-TRIPHOSPHATE
FORMUL      BA3    C20 H27 N10 O16 P3

RESIDUE   BA4     50
CONECT      OAR    1 CAP
CONECT      CAP    3 OAR  NAO  OAQ
CONECT      NAO    3 CAP  CAS HNAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      OAQ    2 CAP  NAY
CONECT      NAY    2 OAQ  CAA
CONECT      CAA    3 NAY  OAL  CAB
CONECT      OAL    2 CAA  CAE
CONECT      CAE    4 OAL  CAF  CAD  HAE
CONECT      CAF    4 CAE  OAM  HAF  H22
CONECT      OAM    2 CAF  H23
CONECT      CAD    4 CAE  OAK  CAC  HAD
CONECT      OAK    2 CAD HOAK
CONECT      CAC    4 CAD  OAJ  CAB  HAC
CONECT      OAJ    2 CAC HOAJ
CONECT      CAB    4 CAA  CAC  NAI  HAB
CONECT      NAI    3 CAB  CAG HNAI
CONECT      CAG    3 NAI  OAN  CAH
CONECT      OAN    1 CAG
CONECT      CAH    4 CAG  C1   HAH HAHA
CONECT      C1     4 CAH  C2   H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT     HNAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAK    1 OAK
CONECT      HAC    1 CAC
CONECT     HOAJ    1 OAJ
CONECT      HAB    1 CAB
CONECT     HNAI    1 NAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H22    1 CAF
CONECT      H23    1 OAM
END   
HET    BA4             50
HETSYN     BA4 N-butyryl-PUGNAc
HETNAM     BA4 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydr
HETNAM   2 BA4 oxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      BA4    C17 H23 N3 O7

RESIDUE   BAA     39
CONECT      N3     3 C1  HN31 HN32
CONECT      C1     3 N3   O1   CA1
CONECT      O1     1 C1
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAA             39
HETNAM     BAA (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
FORMUL      BAA    C11 H21 N3 O4

RESIDUE   BAB     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7   HN5  HN6
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7'  HN1  HN2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  HN3
CONECT      N4'    3 C5'  C8' HN4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      HN1    1 N1'
CONECT      HN2    1 N1'
CONECT      HN3    1 N3'
CONECT      HN5    1 N1
CONECT      HN6    1 N1
END   
HET    BAB             44
HETNAM     BAB BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
FORMUL      BAB    C17 H19 N8 3+

RESIDUE   BAC     19
CONECT      C1     3 O1   N2   H1
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   I7   C8
CONECT      I7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BAC             19
HETNAM     BAC N-(4-IODO-BENZYL)-FORMAMIDE
FORMUL      BAC    C8 H8 I1 N1 O1

RESIDUE   BAD     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C3   C15  O19  H13
CONECT      C15    4 C13  N17  H15 H15A
CONECT      N17    3 C15 HN17 HN1A
CONECT      O19    2 C13  C21
CONECT      C21    4 O19  O23  C29  H21
CONECT      O23    2 C21  C25
CONECT      C25    4 O23  C27  C34  H25
CONECT      C27    4 C25  C31  O55  H27
CONECT      C29    4 C21  C31  O51  H29
CONECT      C31    4 C27  C29  O53  H31
CONECT      C34    4 C25  O36  H34 H34A
CONECT      O36    2 C34  C38
CONECT      C38    4 O36  O40  C48  H38
CONECT      O40    2 C38  C42
CONECT      C42    4 O40  C44  C63  H42
CONECT      C44    4 C42  C46  O61  H44
CONECT      C46    4 C44  C48  O59  H46
CONECT      C48    4 C38  C46  O57  H48
CONECT      O51    2 C29 HO51
CONECT      O53    2 C31 HO53
CONECT      O55    2 C27 HO55
CONECT      O57    2 C48 HO57
CONECT      O59    2 C46 HO59
CONECT      O61    2 C44 HO61
CONECT      C63    4 C42  O65  H63 H63A
CONECT      O65    2 C63 HO65
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     HO51    1 O51
CONECT     HO53    1 O53
CONECT     HO55    1 O55
CONECT     HO57    1 O57
CONECT     HO59    1 O59
CONECT     HO61    1 O61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO65    1 O65
END   
HET    BAD             63
HETNAM     BAD (1S)-2-amino-1-phenylethyl 6-O-beta-L-glucopyranosyl-al
HETNAM   2 BAD pha-D-mannopyranoside
FORMUL      BAD    C20 H31 N1 O11

RESIDUE   BAE     21
CONECT      CAB    4 CAH  H1   H2   H3
CONECT      CAH    4 CAB  CAC  CAD  CAG
CONECT      CAC    4 CAH  H4   H5   H6
CONECT      CAD    4 CAH  H7   H8   H9
CONECT      CAG    3 CAH  OAE  N
CONECT      OAE    1 CAG
CONECT      N      3 CAG  CAA  H10
CONECT      CAA    4 N    H11  H12  H13
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 N
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
END   
HET    BAE             21
HETSYN     BAE N,2,2-trimethylpropanamide
HETNAM     BAE N-methyltrimethylacetamide
FORMUL      BAE    C6 H13 N1 O1

RESIDUE   BAF     39
CONECT      N3     3 C1   CA1  HN3
CONECT      C1     3 N3   O1   H1
CONECT      O1     1 C1
CONECT      CA1    4 N3   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1  C2   HN1
CONECT      C2     3 N1   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      N2     3 CA2  C3   HN2
CONECT      C3     3 N2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   C4
CONECT      C4     4 O4   C41  C42  C43
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      C43    4 C4  H431 H432 H433
CONECT      HN3    1 N3
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BAF             39
HETNAM     BAF (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
FORMUL      BAF    C11 H21 N3 O4

RESIDUE   BAG     39
CONECT      O9     1 C8
CONECT      C8     3 O9   C10  N16
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C10  C14  H12
CONECT      N16    3 C8   C17  H16
CONECT      C17    3 N16  C1   C3
CONECT      C1     3 C17  N18  O2
CONECT      N18    3 C1  H181 H182
CONECT      O2     2 C1   HO2
CONECT      C3     4 C17  C4   H31  H32
CONECT      C4     4 C3   CD   H41  H42
CONECT      CD     4 C4   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ   HH1
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 NH1
END   
HET    BAG             39
HETSYN     BAG BENZOYL-L-ARGININE AMIDE
HETNAM     BAG N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-
HETNAM   2 BAG 2-HYDROXYVINYL]BENZAMIDE
FORMUL      BAG    C13 H19 N5 O2

RESIDUE   BAH     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  O91  O92
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O91    2 C9   H91
CONECT      O92    2 C9   H92
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 O91
CONECT      H92    1 O92
END   
HET    BAH             45
HETNAM     BAH BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
FORMUL      BAH    C17 H18 N8 O2 2+

RESIDUE   BAI     36
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     4 C8   C8'  H91  H92
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     2 C7  HH21
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N3'    3 C4'  C8' HN3'
CONECT      N4'    2 C5'  C8'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     HN3'    1 N3'
END   
HET    BAI             36
HETSYN     BAI HEMI-BABIM
HETNAM     BAI (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
FORMUL      BAI    C16 H14 N6

RESIDUE   BAK     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      C8     3 C9   N3   N4
CONECT      C9     3 C8   C8'  O9
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      C8'    3 C9   N3'  N4'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAK             42
HETNAM     BAK BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
FORMUL      BAK    C17 H16 N8 O1 2+

RESIDUE   BAL     13
CONECT      N      3 CB   H    H2
CONECT      CB     4 N    CA   HB3  HB2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
END   
HET    BAL             13
HETNAM     BAL BETA-ALANINE
FORMUL      BAL    C3 H7 N1 O2

RESIDUE   BAM     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      C      3 C1   N1   N2
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BAM             18
HETNAM     BAM BENZAMIDINE
FORMUL      BAM    C7 H9 N2 1+

RESIDUE   BAN     56
CONECT      OH1    2 N1   H1
CONECT      N1     3 OH1  C1   H2
CONECT      C1     3 N1   O1   CA2
CONECT      O1     1 C1
CONECT      CA2    4 C1   CB2  C2   H5
CONECT      CB2    4 CA2  CG2  H6   H7
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  H9
CONECT      CD2    3 CG2  CE2  H11
CONECT      CE1    3 CD1  CZ2  H13
CONECT      CE2    3 CD2  CZ2  H15
CONECT      CZ2    3 CE1  CE2  H17
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H21
CONECT      CA3    4 N3   CB3  C3   H22
CONECT      CB3    4 CA3  H23  H24  H25
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   CA4  H28
CONECT      CA4    4 N4   C4   H29  H39
CONECT      C4     3 CA4  O4   N2
CONECT      O4     1 C4
CONECT      C10    3 C5   C9   N2
CONECT      C5     3 C10  C6   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C8   N5
CONECT      C8     3 C7   C9   H36
CONECT      C9     3 C10  C8   H37
CONECT      N5     3 C7   O5   O6
CONECT      O5     1 N5
CONECT      O6     1 N5
CONECT      N2     3 C4   C10  H8
CONECT      H1     1 OH1
CONECT      H2     1 N1
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CB2
CONECT      H9     1 CD1
CONECT      H11    1 CD2
CONECT      H13    1 CE1
CONECT      H15    1 CE2
CONECT      H17    1 CZ2
CONECT      H21    1 N3
CONECT      H22    1 CA3
CONECT      H23    1 CB3
CONECT      H24    1 CB3
CONECT      H25    1 CB3
CONECT      H28    1 N4
CONECT      H29    1 CA4
CONECT      H39    1 CA4
CONECT      H33    1 C5
CONECT      H34    1 C6
CONECT      H36    1 C8
CONECT      H37    1 C9
CONECT      H8     1 N2
END   
HET    BAN             56
HETNAM     BAN HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
FORMUL      BAN    C21 H23 N5 O7

RESIDUE   BAO     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    2 C4'  C8'
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BAO             40
HETNAM     BAO BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
FORMUL      BAO    C17 H14 N8 O1

RESIDUE   BAP     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BAP             39
HETNAM     BAP 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
FORMUL      BAP    C20 H16 O3

RESIDUE   BAQ     13
CONECT      OAA    1 CAF
CONECT      CAF    3 OAA  CAD  NAE
CONECT      CAD    4 CAF  CAB  H1   H2
CONECT      CAB    4 CAD  CAC  H3   H4
CONECT      CAC    4 CAB  NAE  H5   H6
CONECT      NAE    3 CAF  CAC  H7
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 NAE
END   
HET    BAQ             13
HETNAM     BAQ pyrrolidin-2-one
FORMUL      BAQ    C4 H7 N1 O1

RESIDUE   BAR     28
CONECT      C'     3 C1   C4   H'
CONECT      C1     3 C'   C2   H1
CONECT      C2     4 C1   C3   C6   C8
CONECT      C3     4 C2   C5   H31  H32
CONECT      C4     4 C'   C5   O1   H4
CONECT      C5     4 C3   C4   O'   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     4 C6   C9   O'   H7
CONECT      C8     3 C2   O4   O5
CONECT      C9     3 C7   O2   O3
CONECT      O1     2 C4   HO1
CONECT      O2     1 C9
CONECT      O3     2 C9   HO3
CONECT      O4     1 C8
CONECT      O5     2 C8   HO5
CONECT      O'     2 C5   C7
CONECT      H'     1 C'
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    BAR             28
HETNAM     BAR 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI
HETNAM   2 BAR C ACID
FORMUL      BAR    C10 H12 O6

RESIDUE   BAS     25
CONECT      C1     3 O1   N2  HC11
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C31  C4   HC3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT     HC11    1 C1
CONECT      HN2    1 N2
CONECT      HC3    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    BAS             25
HETNAM     BAS N-(1-PHENYL-PROPYL)-FORMAMIDE
FORMUL      BAS    C10 H13 N1 O1

RESIDUE   BAT     63
CONECT      C1     4 C2   C3   C8   H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C1   S1   H31  H32
CONECT      C4     3 C5   S1   S2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S2   H7
CONECT      C8     4 C1   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C8   N2   O3
CONECT      C14    4 C15  C17  N2   H14
CONECT      C15    3 C14  N3   O4
CONECT      C16    4 N3  H161 H162 H163
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C2   O2   HN1
CONECT      N2     3 C13  C14  HN2
CONECT      N3     3 C15  C16  HN3
CONECT      O1     1 C2
CONECT      O2     2 N1   HO2
CONECT      O3     1 C13
CONECT      O4     1 C15
CONECT      S1     2 C3   C4
CONECT      S2     2 C4   C7
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO2    1 O2
END   
HET    BAT             63
HETSYN     BAT BATIMASTAT; BB94
HETNAM     BAT 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)
HETNAM   2 BAT SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE
FORMUL      BAT    C23 H31 N3 O4 S2

RESIDUE   BAU     36
CONECT      OAC    2 CAJ  HAC
CONECT      CAJ    4 OAC  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAO HAK1 HAK2
CONECT      OAO    2 CAK  CAM
CONECT      CAM    4 OAO  NAT HAM1 HAM2
CONECT      NAT    3 CAM  CAS  CAI
CONECT      CAS    3 NAT  OAB  NAN
CONECT      OAB    1 CAS
CONECT      NAN    3 CAS  CAR  HAN
CONECT      CAR    3 NAN  OAA  CAQ
CONECT      OAA    1 CAR
CONECT      CAI    3 NAT  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  CAL
CONECT      CAL    4 CAQ  CG  HAL1 HAL2
CONECT      CG     3 CAL  CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      HAC    1 OAC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAN    1 NAN
CONECT      HAI    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    BAU             36
HETNAM     BAU 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3
HETNAM   2 BAU H)-DIONE
FORMUL      BAU    C14 H16 N2 O4

RESIDUE   BAV     84
CONECT      N1     3 C2   C38  C81
CONECT      C2     4 N1   C4   C77  H2
CONECT      C4     3 C2   N5   O76
CONECT      N5     3 C4   C7   HN5
CONECT      C7     4 N5   C9   C44  H7
CONECT      C9     4 C7   C12  H9   H9A
CONECT      C12    4 C9   C14  C40  H12
CONECT      C14    4 C12  C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C17  C23  H20 H20A
CONECT      C23    4 C20  C26  H23 H23A
CONECT      C26    4 C23  C29  H26 H26A
CONECT      C29    4 C26  C32  H29 H29A
CONECT      C32    4 C29  C35  H32 H32A
CONECT      C35    4 C32  C38  H35 H35A
CONECT      C38    3 N1   C35  O39
CONECT      O39    1 C38
CONECT      C40    4 C12  H40 H40A H40B
CONECT      C44    4 C7   O46  C48  H44
CONECT      O46    2 C44 HO46
CONECT      C48    4 C44  N51  H48 H48A
CONECT      N51    3 C48  C53 HN51
CONECT      C53    4 N51  C56  H53 H53A
CONECT      C56    3 C53  C57  C64
CONECT      C57    3 C56  C59  H57
CONECT      C59    3 C57  C60  C66
CONECT      C60    3 C59  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C56  C62  H64
CONECT      C66    4 C59  C68  C72  H66
CONECT      C68    4 C66  H68 H68A H68B
CONECT      C72    4 C66  H72 H72A H72B
CONECT      O76    1 C4
CONECT      C77    4 C2   H77 H77A H77B
CONECT      C81    4 N1   H81 H81A H81B
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H44    1 C44
CONECT     HO46    1 O46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN51    1 N51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H57    1 C57
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    BAV             84
HETSYN     BAV (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylami
HETSYN   2 BAV no)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,
HETSYN   3 BAV 5-dione
HETNAM     BAV (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)be
HETNAM   2 BAV nzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexade
HETNAM   3 BAV cane-2,5-dione
FORMUL      BAV    C29 H49 N3 O3

RESIDUE   BAX     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C13    3 N12  N14  O15
CONECT      C16    3 C17  C21  N14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C19  C23
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  N26  H25
CONECT      C27    3 C28  N26  C29
CONECT      C28    3 C27  C23  H28
CONECT      N30    3 C31  C29  H30
CONECT      C31    4 N30 H311 H312 H313
CONECT      C5     3 C4   C6  CL11
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT     CL11    1 C5
CONECT      N12    3 C2   C13  H12
CONECT      N14    3 C13  C16  H14
CONECT      O15    1 C13
CONECT      C23    3 O22  C24  C28
CONECT      N26    2 C25  C27
CONECT      C29    3 C27  N30  O32
CONECT      O32    1 C29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H12    1 N12
CONECT      H14    1 N14
END   
HET    BAX             48
HETSYN     BAX Sorafenib
HETNAM     BAX 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBO
HETNAM   2 BAX NYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE
FORMUL      BAX    C21 H16 Cl1 F3 N4 O3

RESIDUE   BAY    162
CONECT      C1     4 C4   H11 H12A H13A
CONECT      C2     4 C4   H21  H22  H23
CONECT      C3     4 C4  H31A  H32  H33
CONECT      C4     4 C1   C2   C3   S5
CONECT      S5     4 C4   O6   O7   C8
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      C8     4 S5   C9   H81  H82
CONECT      C9     4 C8   C10  C21  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C15  C19
CONECT      C21    3 C9   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  HN2
CONECT      C24    4 N23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C24  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  HN3
CONECT      C31    4 N30  C32  C39  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C39    4 C31  O40  C41  H39
CONECT      O40    2 C39  HO4
CONECT      C41    4 C39  O42  C43  H41
CONECT      O42    2 C41  HO2
CONECT      C43    4 C41  C44  N51  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      N51    3 C43  C52  HN5
CONECT      C52    3 N51  O53  C54
CONECT      O53    1 C52
CONECT      C54    4 C52  C55  N58  H54
CONECT      C55    4 C54  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      N58    3 C54  C59  HN8
CONECT      C59    3 N58  O60  C61
CONECT      O60    1 C59
CONECT      C61    4 C59  C62  C73  H61
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  C64  C72
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  C72
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C69  C71  H70
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C63  C67  C71
CONECT      C73    4 C61  S74 H731 H732
CONECT      S74    4 C73  O75  O76  C77
CONECT      O75    1 S74
CONECT      O76    1 S74
CONECT      C77    4 S74  C78  C79  C80
CONECT      C78    4 C77 H781 H782 H783
CONECT      C79    4 C77 H791 H792 H793
CONECT      C80    4 C77 H801 H802 H803
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN3    1 N30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      HO4    1 O40
CONECT      H41    1 C41
CONECT      HO2    1 O42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      HN5    1 N51
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN8    1 N58
CONECT      H61    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
END   
HET    BAY            162
HETNAM     BAY N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PR
HETNAM   2 BAY OPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMIN
HETNAM   3 BAY O]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METH
HETNAM   4 BAY YL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONY
HETNAM   5 BAY LAMINO]-BUTYRAMIDE
FORMUL      BAY    C64 H82 N4 O10 S2

RESIDUE   BAZ     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C1'  N1'  N2'
CONECT      N1'    2 C7'  H1'
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     4 C8   C8'  H91  H92
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    BAZ             42
HETNAM     BAZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
FORMUL      BAZ    C17 H16 N8 Zn1 2+

RESIDUE   BB0     31
CONECT      NAB    3 CAN  CAQ  CAR
CONECT      CAF    3 CAG  CAS  OAU
CONECT      CAG    3 CAF  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  CAM
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAM    3 CAJ  CAN  HAM
CONECT      CAN    3 NAB  CAM  CAO
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  HAP
CONECT      CAQ    4 NAB  HAQ HAQA HAQB
CONECT      CAR    4 NAB  HAR HARA HARB
CONECT      CAS    4 CAF  HAS HASA HASB
CONECT      OAU    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
END   
HET    BB0             31
HETNAM     BB0 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
FORMUL      BB0    C14 H15 N1 O1

RESIDUE   BB1     54
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C11  H5
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     3 C2   C1   O2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      O2     2 N1   H2
CONECT      C6     3 C5   N3   O4
CONECT      N3     3 C6   C16  C15
CONECT      C16    4 N3  H161 H162 H163
CONECT      C15    4 N3  H151 H152 H153
CONECT      O4     1 C6
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 C1
CONECT      H2     1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BB1             54
HETSYN     BB1 BB-3497
HETNAM     BB1 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIME
HETNAM   2 BB1 THYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
FORMUL      BB1    C16 H31 N3 O4

RESIDUE   BB2     62
CONECT      C5     4 C3   C6   H51  H52
CONECT      C3     3 C5   O4   N1
CONECT      O4     1 C3
CONECT      N1     3 C3   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C6     4 C5   C12  C7   H6
CONECT      C12    3 C6   O13  N14
CONECT      O13    1 C12
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16  C19  H15
CONECT      C16    4 C15  C18  C17  H16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C16 H171 H172 H173
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21  C25  C26  H22
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C22  C24 H251 H252
CONECT      C26    4 C22  O27 H261 H262
CONECT      O27    2 C26  H27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
END   
HET    BB2             62
HETSYN     BB2 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-
HETSYN   2 BB2 HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-
HETSYN   3 BB2 AMIDE
HETNAM     BB2 ACTINONIN
FORMUL      BB2    C19 H35 N3 O5

RESIDUE   BB3     45
CONECT     BR22    1 C13
CONECT      C13    3BR22  C14  C12
CONECT      C14    3 C13  O20  C15
CONECT      O20    2 C14  H20
CONECT      C15    3 C14 BR21  C16
CONECT     BR21    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C03
CONECT      C03    3 C11  O19  C9
CONECT      O19    1 C03
CONECT      C9     3 C03  C8   C5
CONECT      C8     3 C9   C17  O7
CONECT      C17    4 C8   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C8   C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   S01
CONECT      C1     3 C6   C2   H1
CONECT      S01    4 C2   O01  O02  N01
CONECT      O01    1 S01
CONECT      O02    1 S01
CONECT      N01    3 S01  C01  C02
CONECT      C01    4 N01 H011 H012 H013
CONECT      C02    4 N01 H021 H022 H023
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
END   
HET    BB3             45
HETNAM     BB3 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 BB3 SULFONIC ACID DIMETHYLAMIDE
FORMUL      BB3    C19 H17 Br2 N1 O5 S1

RESIDUE   BB4     24
CONECT      BR     1 C8
CONECT      N1     3 C13  O14  HN1
CONECT      O2     1 C13
CONECT      N3     3 C4   C11  HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 BR   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N3   C6   C10
CONECT      C12    4 C5   C13  H12 H12A
CONECT      C13    3 N1   O2   C12
CONECT      O14    2 N1  HO14
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO14    1 O14
END   
HET    BB4             24
HETNAM     BB4 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide
FORMUL      BB4    C10 H9 Br1 N2 O2

RESIDUE   BB6     15
CONECT      N      3 CA   H    H1
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   CD
CONECT      SG     2 CB   HG
CONECT      CD     4 CB  HD1C HD2C HD3C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HXT    1 OXT
CONECT      HG     1 SG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HD3C    1 CD
END   
HET    BB6             15
HETNAM     BB6 (2Z)-2-amino-3-sulfanylbut-2-enoic acid
FORMUL      BB6    C4 H7 N1 O2 S1

RESIDUE   BB7     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   CB1
CONECT      SG     2 CB   HG
CONECT      CB1    4 CB   OB2  H11  H12
CONECT      OB2    2 CB1  CB3
CONECT      CB3    4 OB2  H31  H32  H33
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HG     1 SG
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      H31    1 CB3
CONECT      H32    1 CB3
CONECT      H33    1 CB3
END   
HET    BB7             19
HETNAM     BB7 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
FORMUL      BB7    C5 H9 N1 O3 S1

RESIDUE   BB8     24
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HC
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HC     1 OB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
END   
HET    BB8             24
HETSYN     BB8 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL
HETSYN   2 BB8 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO-
HETSYN   3 BB8 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L-
HETSYN   4 BB8 PHENYLALANINE
HETNAM     BB8 (2S,3S)-BETA-HYDROXY-PHENYLALANINE
FORMUL      BB8    C9 H11 N1 O3

RESIDUE   BB9     12
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   SG   HB
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 SG
END   
HET    BB9             12
HETNAM     BB9 (2Z)-2-amino-3-sulfanylprop-2-enoic acid
FORMUL      BB9    C3 H5 N1 O2 S1

RESIDUE   BBA     56
CONECT      C8     4 C9   C1   H81  H82
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C15
CONECT      C15    3 C12  N16  N17
CONECT      N16    3 C15 HG11 HG12
CONECT      N17    2 C15  HG2
CONECT      C18    4 C19  C5  H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  C25
CONECT      C25    3 C22  N26  N27
CONECT      N26    3 C25 HG31 HG32
CONECT      N27    2 C25  HG4
CONECT      C1     4 C8   C2   C6   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C    H31  H32
CONECT      C      4 C3   C4   H1A  H2
CONECT      C4     4 C    C5   H41  H42
CONECT      C5     4 C18  C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HG11    1 N16
CONECT     HG12    1 N16
CONECT      HG2    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HG31    1 N26
CONECT     HG32    1 N26
CONECT      HG4    1 N27
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1A    1 C
CONECT      H2     1 C
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
END   
HET    BBA             56
HETSYN     BBA BIS-BENZAMIDINE
HETNAM     BBA 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
FORMUL      BBA    C23 H28 N4 O1

RESIDUE   BBB     51
CONECT      OAC    2 CAN  HAC
CONECT      CAN    4 OAC  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAR
CONECT      CAR    4 OAT  NBC HAR1 HAR2
CONECT      NBC    3 CAR  CBB  CAY
CONECT      CBB    3 NBC  OAB  NAS
CONECT      OAB    1 CBB
CONECT      NAS    3 CBB  CBA  HAS
CONECT      CBA    3 NAS  OAA  CAZ
CONECT      OAA    1 CBA
CONECT      CAY    3 NBC  CAZ  OAD
CONECT      CAZ    3 CBA  CAY  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CAK  CAM
CONECT      CAK    3 CAW  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAW  CAX  HAM
CONECT      CAX    3 CAL  CAM  OAU
CONECT      OAU    2 CAX  CAP
CONECT      CAP    4 OAU  CAV HAP1 HAP2
CONECT      CAV    3 CAP  CAJ  CAI
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      OAD    2 CAY  HAD
CONECT      HAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAS    1 NAS
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
END   
HET    BBB             51
HETNAM     BBB 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-H
HETNAM   2 BBB YDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      BBB    C21 H22 N2 O6

RESIDUE   BBC     28
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     3 CB   C05  O12
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      O12    1 SG
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    BBC             28
HETNAM     BBC 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
FORMUL      BBC    C7 H16 N2 O2 S1

RESIDUE   BBE     48
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAX  HBA
CONECT      CAX    3 CBA  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAY  CAW  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CAB  SAH
CONECT      CAB    4 NAG HAB1 HAB2 HAB3
CONECT      SAH    4 NAG  OAQ  OAC  CAI
CONECT      OAQ    1 SAH
CONECT      OAC    1 SAH
CONECT      CAI    3 SAH  CAJ  CAR
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAK  CAS  HAT
CONECT      CAS    3 CAT  CAR  CAL
CONECT      CAR    3 CAI  CAS  HAR
CONECT      CAL    4 CAS HAL1 HAL2 HAL3
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
END   
HET    BBE             48
HETNAM     BBE N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 BBE in-5-yl)-N,3-dimethylbenzenesulfonamide
FORMUL      BBE    C19 H20 N4 O4 S1

RESIDUE   BBF     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   BR1  C2
CONECT      BR1    1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    BBF             12
HETNAM     BBF 1-bromo-2,3,4,5,6-pentafluorobenzene
FORMUL      BBF    C6 Br1 F5

RESIDUE   BBH     50
CONECT      C1     3 C2   C6   S9
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      O7     2 C4   C8
CONECT      C8     4 O7  HC81 HC82 HC83
CONECT      S9     4 C1   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  C17
CONECT      C13    4 N12  C14  C   H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  N16  O18
CONECT      N16    3 C15  C17  C7
CONECT      C17    4 N12  N16 H171 H172
CONECT      O18    1 C15
CONECT      C      3 C13  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      C7     4 N16  C11 HC71 HC72
CONECT      C9     3 C10  C18 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  C16 H121
CONECT      C16    3 C12  C18 H161
CONECT      C18    3 C9   C16 H181
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H181    1 C18
END   
HET    BBH             50
HETNAM     BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-
HETNAM   2 BBH PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      BBH    C19 H21 N3 O6 S1

RESIDUE   BBL     29
CONECT      OG2    2 CB2  HG2
CONECT      CB2    3 OG2  OG1  CA
CONECT      OG1    1 CB2
CONECT      CA     4 CB2  CBZ  N    HA
CONECT      CBZ    4 CA  HBZ1 HBZ2 HBZ3
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    OEZ
CONECT      O      1 C
CONECT      OEZ    2 C    CB
CONECT      CB     4 OEZ  CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      HG2    1 OG2
CONECT      HA     1 CA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    BBL             29
HETSYN     BBL N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
HETNAM     BBL N-[(BENZYLOXY)CARBONYL]-L-ALANINE
FORMUL      BBL    C11 H13 N1 O4

RESIDUE   BBM     40
CONECT      O1     1 C7
CONECT      C7     3 O1   N2   C8
CONECT      N2     3 C7   O4   HN2
CONECT      O4     2 N2   C15
CONECT      C15    4 O4   C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  HO3
CONECT      O2     2 C16  HO2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   BR   C11
CONECT      BR     1 C10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C11  F2   C13
CONECT      F2     1 C12
CONECT      C13    3 C8   C12  N
CONECT      N      3 C13  C3   HN
CONECT      C3     3 N    C26  C4
CONECT      C26    3 C3   F3   C1
CONECT      F3     1 C26
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   I    C1
CONECT      I      1 C6
CONECT      C1     3 C26  C6   H1
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    BBM             40
HETNAM     BBM 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLU
HETNAM   2 BBM ORO-4-IODOPHENYL)AMINO]BENZAMIDE
FORMUL      BBM    C16 H13 Br1 F3 I1 N2 O4

RESIDUE   BBP     36
CONECT      CL1    1 C4
CONECT      C4     3 CL1  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S1   C7
CONECT      S1     2 C6   C1
CONECT      C7     3 C2   C6   N1
CONECT      N1     2 C7   C1
CONECT      C1     3 S1   N1   N2
CONECT      N2     3 C1   C8   N3
CONECT      C8     4 N2   O1   C9   H8
CONECT      O1     2 C8   HO1
CONECT      N3     2 N2   C10
CONECT      C10    3 N3   C9   C11
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11 H312 H212 H112
CONECT      C13    4 C11 H313 H213 H113
CONECT      C14    4 C11 H314 H214 H114
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     H312    1 C12
CONECT     H212    1 C12
CONECT     H112    1 C12
CONECT     H313    1 C13
CONECT     H213    1 C13
CONECT     H113    1 C13
CONECT     H314    1 C14
CONECT     H214    1 C14
CONECT     H114    1 C14
CONECT      H8     1 C8
END   
HET    BBP             36
HETNAM     BBP (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,
HETNAM   2 BBP 5-dihydro-1H-pyrazol-5-ol
FORMUL      BBP    C14 H16 Cl1 N3 O1 S1

RESIDUE   BBQ     90
CONECT      O9     2 C32  H9
CONECT      C32    4 O9   C30  C31  H32
CONECT      C30    4 C32  O6  H301 H302
CONECT      O6     2 C30  B
CONECT      C31    4 C32  O8  H311 H312
CONECT      O8     2 C31  B
CONECT      B      4 O6   O8   O5   C18
CONECT      O5     2 B    C20
CONECT      C20    4 O5   C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 B    C19  N3   H18
CONECT      N3     3 C18  C17  H3
CONECT      C17    3 N3   O4   C16
CONECT      O4     1 C17
CONECT      C16    4 C17  N2   C15  H16
CONECT      N2     3 C16  C12  C13
CONECT      C12    3 N2   C5   O3
CONECT      C5     4 C12  N1   C2   H5
CONECT      N1     3 C5   C6   H1
CONECT      C6     3 N1   O2   O1
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10 H111 H112
CONECT      O1     1 C6
CONECT      C2     4 C5   C1   C3   C4
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      O3     1 C12
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13  O7   H14
CONECT      C13    4 N2   C14 H131 H132
CONECT      O7     2 C14  C21
CONECT      C21    3 O7   N4   C29
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C21  C24  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C29  C27  H28
CONECT      H9     1 O9
CONECT      H32    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    BBQ             90
HETNAM     BBQ CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,1
HETNAM   2 BBQ 0-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-
HETNAM   3 BBQ ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO
HETNAM   4 BBQ -BUTAN-2-YL]CARBAMATE
FORMUL      BBQ    C32 H44 B1 N4 O9

RESIDUE   BBR     16
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   BR  H3C1 H3C2
CONECT      BR     1 C3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    BBR             16
HETNAM     BBR (3-bromo-2-oxo-propoxy)phosphonic acid
FORMUL      BBR    C3 H6 Br1 O5 P1

RESIDUE   BBS     28
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   CG
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  S
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 C2   CD2  CD1
CONECT      S      4 CZ   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HO3    1 O3
END   
HET    BBS             28
HETNAM     BBS 4-TERT-BUTYLBENZENESULFONIC ACID
FORMUL      BBS    C10 H14 O3 S1

RESIDUE   BBT     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   HO2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   NP1  CG
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      NP1    3 C5   CP2  CP6
CONECT      CP2    4 NP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5  CP7  HP4
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 NP1  CP5 HP61 HP62
CONECT      CP7    4 CP4  CP8 HP71 HP72
CONECT      CP8    4 CP7  OP9 HP81 HP82
CONECT      OP9    2 CP8  HO9
CONECT      CG     3 C5   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HO2    1 O2
CONECT      H3     1 N3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HO9    1 OP9
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    BBT             45
HETNAM     BBT 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHEN
HETNAM   2 BBT YL-1H-PYRIMIDINE-4,6-DIONE
FORMUL      BBT    C17 H21 N3 O4

RESIDUE   BBU     14
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BBU             14
HETNAM     BBU 1-BROMOBUTANE
FORMUL      BBU    C4 H9 Br1

RESIDUE   BBV     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7'
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C1'    3 C2'  C3'  C7'
CONECT      C2'    3 C1'  C4'  H2'
CONECT      C3'    3 C1'  C5'  H3'
CONECT      C4'    3 C2'  C6'  H4'
CONECT      C5'    3 C3'  C6'  H5'
CONECT      C6'    3 C4'  C5'  H6'
CONECT      C7'    4 O1   C1'  H7' H7'A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
END   
HET    BBV             43
HETNAM     BBV benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside
FORMUL      BBV    C15 H21 N1 O6

RESIDUE   BBX      8
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    BBX              8
HETNAM     BBX 1-BROMOETHANE
FORMUL      BBX    C2 H5 Br1

RESIDUE   BBY     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR15
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   N11  C14
CONECT      N11    3 C10  N12  C16
CONECT      N12    2 N11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C10  C13  H14
CONECT     BR15    1 C4
CONECT      C16    4 N11  H16 H16A H16B
CONECT      N17    3 C13 HN17 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    BBY             27
HETNAM     BBY 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-
HETNAM   2 BBY amine
FORMUL      BBY    C11 H10 Br1 N3 O2

RESIDUE   BBZ     63
CONECT      C      3 C2   C4   N
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      N      3 C    CN1  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     2 C6   C7
CONECT      N2     3 C6   C8   HN2
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N5
CONECT      N3     2 C13  C14
CONECT      N4     3 C13  C15  HN4
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21 H201 H202
CONECT      C21    4 N6   C20 H211 H212
CONECT      C22    4 N6   C23 H221 H222
CONECT      C23    4 N5   C22 H231 H232
CONECT      C24    4 N6  H241 H242 H243
CONECT      CN1    4 N   HN11 HN12 HN13
CONECT      CN2    4 N   HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BBZ             63
HETNAM     BBZ 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2
HETNAM   2 BBZ ,5'-BI-BENZIMIDAZOLE
FORMUL      BBZ    C27 H29 N7

RESIDUE    BC     43
CONECT      C1     3 C2   CEC  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  CEC
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C8B
CONECT      C8B    3 C8A  C9   CEB
CONECT      C9     3 C8B  C10  H9
CONECT      C10    3 C9   CAA  H10
CONECT      CAA    3 C10  C11  CEA
CONECT      C11    4 CAA  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  CEA H141 H142
CONECT      CEA    3 CAA  C14  CEB
CONECT      CEB    3 C8B  CEA  CEC
CONECT      CEC    3 C1   C4A  CEB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    BC              43
HETNAM     BC  BENZO[G]CHRYSENE
FORMUL      BC     C22 H18 O3

RESIDUE   BC1     42
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   N1   H4   H5
CONECT      N1     3 C3   C4   H6
CONECT      C4     3 N1   O3   C5
CONECT      O3     1 C4
CONECT      C5     4 C4   C6   C7   C14
CONECT      C6     2 C5   N2
CONECT      N2     1 C6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  N3
CONECT      N3     3 C12  C13  C19
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C5   C13  C15
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      C19    4 N3   H15  H16  H17
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    BC1             42
HETNAM     BC1 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONY
HETNAM   2 BC1 L]AMINO}PROPANOIC ACID
FORMUL      BC1    C19 H17 N3 O3

RESIDUE   BC2     82
CONECT      O23    1 C2
CONECT      C2     3 O23  C3   C1
CONECT      C3     3 C2   C4   N22
CONECT      C4     3 C3   C5  H4C1
CONECT      C5     3 C4   O24  C6
CONECT      O24    1 C5
CONECT      C6     3 C5   C1  H6C1
CONECT      N22    3 C3   C21  H22
CONECT      C21    3 N22  O37  C20
CONECT      O37    1 C21
CONECT      C20    3 C21  C36  C19
CONECT      C36    4 C20 H361 H362 H363
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C35  C15  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O38  C8   H7
CONECT      O38    2 C7   C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      C8     4 C7   C25  C9   H8
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O26  C11  H10
CONECT      O26    2 C10  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C11    4 C10  O28  C12  H11
CONECT      O28    2 C11  C40
CONECT      C40    4 O28 H401 H402 H403
CONECT      C12    4 C11  C29  C13  H12
CONECT      C29    4 C12 H291 H292 H293
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14 H301 H302 H303
CONECT      C15    4 C16  C14  O31  H15
CONECT      O31    2 C15  C32
CONECT      C32    3 O31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 H341 H342
CONECT     H4C1    1 C4
CONECT      H22    1 N22
CONECT     H6C1    1 C6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H12    1 C12
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BC2             82
HETNAM     BC2 MACBECIN
FORMUL      BC2    C30 H42 N2 O8

RESIDUE   BC3     29
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  N03  N18
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  C15
CONECT      C05    3 C04  C06  C13
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 C07  N11  H12
CONECT      C13    3 C05  N14  H13
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 C04  N14  C16
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C02  C16 HN18
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT     HN18    1 N18
END   
HET    BC3             29
HETSYN     BC3 peldesine,BCX-34
HETNAM     BC3 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3
HETNAM   2 BC3 ,2-d]pyrimidin-4-one
FORMUL      BC3    C12 H11 N5 O1

RESIDUE   BC4     31
CONECT      CAA    2 CAC  H1
CONECT      CAC    2 CAA  CAD
CONECT      CAD    4 CAC  CAE  H2   H3
CONECT      CAE    4 CAD  CAF  H4   H5
CONECT      CAF    4 CAE  CAG  H6   H7
CONECT      CAG    4 CAF  CAM  H8   H9
CONECT      CAM    4 CAG  SAK  CAO  H10
CONECT      SAK    2 CAM  CAH
CONECT      CAH    4 SAK  CAN  H11  H12
CONECT      CAN    4 CAH  CAO  NAI  H13
CONECT      CAO    4 CAM  CAN  NAJ  H14
CONECT      NAJ    3 CAO  CAL  H15
CONECT      CAL    3 NAJ  OAB  NAI
CONECT      OAB    1 CAL
CONECT      NAI    3 CAN  CAL  H16
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAM
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAN
CONECT      H14    1 CAO
CONECT      H15    1 NAJ
CONECT      H16    1 NAI
END   
HET    BC4             31
HETSYN     BC4 biotin acetylene
HETNAM     BC4 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-
HETNAM   2 BC4 d]imidazol-2(3H)-one
FORMUL      BC4    C11 H16 N2 O1 S1

RESIDUE   BC6     78
CONECT      O37    1 C21
CONECT      C21    3 O37  C20  N22
CONECT      C20    3 C21  C36  C19
CONECT      C36    4 C20 H361 H362 H363
CONECT      C19    3 C20  C18  H19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C35  C15  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      N22    3 C21  C3   H22
CONECT      C3     3 N22  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O36  C6
CONECT      O36    2 C5   H36
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C3   C1   H2
CONECT      C7     4 C1   C8  H7C1 H7C2
CONECT      C8     4 C7   C25  C9   H8
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O26  C11  H10
CONECT      O26    2 C10  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      C11    4 C10  O28  C12  H11
CONECT      O28    2 C11  H28
CONECT      C12    4 C11  C29  C13  H12
CONECT      C29    4 C12 H291 H292 H293
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C30  C15
CONECT      C30    4 C14 H301 H302 H303
CONECT      C15    4 C16  C14  O31  H15
CONECT      O31    2 C15  C32
CONECT      C32    3 O31  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32 H341 H342
CONECT      H22    1 N22
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H36    1 O36
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
CONECT      H12    1 C12
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 N34
CONECT     H342    1 N34
END   
HET    BC6             78
HETNAM     BC6 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-metho
HETNAM   2 BC6 xy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]d
HETNAM   3 BC6 ocosa-1(22),4,10,18,20-pentaen-9-yl carbamate
FORMUL      BC6    C28 H42 N2 O6

RESIDUE   BCA     97
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1D
CONECT      C1D    4 N9A  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D HOA8
CONECT      O9A    2 P3D HOA9
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51A H52A
CONECT      O5D    2 C5D  P1A
CONECT      P1A    4 O5D  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1B
CONECT      C1B    3 S1P  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  O2B  C6B
CONECT      O2B    2 C5B HO2B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3D    1 C3D
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4D    1 C4D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO2B    1 O2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    BCA             97
HETNAM     BCA 4-HYDROXYBENZOYL COENZYME A
FORMUL      BCA    C28 H40 N7 O18 P3 S1

RESIDUE   BCB    138
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC HAC1
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT      H2C    1 C2C
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCB            138
HETNAM     BCB BACTERIOCHLOROPHYLL B
FORMUL      BCB    C55 H72 Mg1 N4 O6 2+

RESIDUE   BCC     41
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   N2   C10
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C2   C5   C9
CONECT      N2     3 C8  HN21 HN22
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O3     2 C1   H20
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 O3
END   
HET    BCC             41
HETNAM     BCC (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3
HETNAM   2 BCC -carboxylic acid
FORMUL      BCC    C16 H20 N2 O3

RESIDUE   BCD    147
CONECT      C11    4 C21  O51  O47  H11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42  C13
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 O42  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  C15
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 O44  C25  O55  H15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45  C16
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      C16    4 O45  C26  O56  H16
CONECT      C26    4 C16  O26  C36  H26
CONECT      O26    2 C26 HO26
CONECT      C36    4 C26  O36  C46  H36
CONECT      O36    2 C36 HO36
CONECT      C46    4 C36  O46  C56  H46
CONECT      O46    2 C46  C17
CONECT      C56    4 C46  O56  C66  H56
CONECT      O56    2 C16  C56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O66    2 C66 HO66
CONECT      C17    4 O46  C27  O57  H17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  O37  C47  H37
CONECT      O37    2 C37 HO37
CONECT      C47    4 C37  O47  C57  H47
CONECT      O47    2 C11  C47
CONECT      C57    4 C47  O57  C67  H57
CONECT      O57    2 C17  C57
CONECT      C67    4 C57  O67 H671 H672
CONECT      O67    2 C67 HO67
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     HO26    1 O26
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO66    1 O66
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H37    1 C37
CONECT     HO37    1 O37
CONECT      H47    1 C47
CONECT      H57    1 C57
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     HO67    1 O67
END   
HET    BCD            147
HETSYN     BCD CYCLO-HEPTA-AMYLOSE
HETNAM     BCD BETA-CYCLODEXTRIN
FORMUL      BCD    C42 H70 O35

RESIDUE   BCE     35
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      CAU    3 CAT  CAN  CAM
CONECT      CAN    3 CAU  CAL  HAN
CONECT      CAL    3 CAN  CAS  HAL
CONECT      CAM    3 CAU  CAK  HAM
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAS    3 CAL  CAK  NAO
CONECT      NAO    3 CAS  CAQ HNAO
CONECT      CAQ    3 NAO  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAE  CAP
CONECT      CAE    2 CAR  NAB
CONECT      NAB    1 CAE
CONECT      CAP    3 CAR  CAA  OAD
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      OAD    2 CAP HOAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT     HNAO    1 NAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
END   
HET    BCE             35
HETNAM     BCE (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
FORMUL      BCE    C17 H14 N2 O2

RESIDUE   BCF     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    BCF             12
HETNAM     BCF 1-chloro-2,3,4,5,6-pentafluorobenzene
FORMUL      BCF    C6 Cl1 F5

RESIDUE   BCG     40
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      C16    4 N1  H161 H162 H163
CONECT      N1     3 C1   C5   C16
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     2 C15  HO3
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
END   
HET    BCG             40
HETSYN     BCG BENZOYLECGONINE
HETNAM     BCG 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CAR
HETNAM   2 BCG BOXYLIC ACID
FORMUL      BCG    C16 H19 N1 O4

RESIDUE   BCH     32
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  O12  S17
CONECT      O12    1 C18
CONECT      S17    2 C18  C16
CONECT      C16    4 S17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    4 C15  C13  C22  C11
CONECT      C13    4 N14 H131 H132 H133
CONECT      C22    4 N14 H221 H222 H223
CONECT      C11    4 N14 H111 H112 H113
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BCH             32
HETSYN     BCH BUTYRYLTHIOCHOLINE
HETNAM     BCH 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      BCH    C9 H20 N1 O1 S1 1+

RESIDUE   BCK     26
CONECT      O13    2 C12  H1
CONECT      C12    4 O13  C3   H2   H3
CONECT      C3     3 C12  C4   C2
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N1
CONECT      N1     3 N5   C14  C2
CONECT      C14    4 N1   H5   H6   H7
CONECT      C2     3 C3   N1   C6
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  H8
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C10  C8   H10
CONECT      C8     3 C9   C7   H11
CONECT      C7     3 C6   C8   H12
CONECT      H1     1 O13
CONECT      H2     1 C12
CONECT      H3     1 C12
CONECT      H4     1 C4
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H11    1 C8
CONECT      H12    1 C7
END   
HET    BCK             26
HETNAM     BCK (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
FORMUL      BCK    C11 H12 N2 O1

RESIDUE   BCL    140
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OBB  CBB
CONECT      OBB    1 CAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BCL            140
HETNAM     BCL BACTERIOCHLOROPHYLL A
FORMUL      BCL    C55 H74 Mg1 N4 O6

RESIDUE   BCM     39
CONECT      C5A    3 C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    BCM             39
HETNAM     BCM BICYCLOMYCIN
FORMUL      BCM    C12 H18 N2 O7

RESIDUE   BCN     24
CONECT      N1     3 C1   C3   C5
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    BCN             24
HETNAM     BCN BICINE
FORMUL      BCN    C6 H13 N1 O4

RESIDUE   BCO     95
CONECT      O9     1 P1
CONECT      P1     4 O9   O5   O6   O2
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H1
CONECT      C2     4 C1   O3   C4   H2
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   N1   O1   H4
CONECT      N1     3 C4   C7   C6
CONECT      C7     3 N1   N2   H7
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C6   C12
CONECT      C6     3 N1   C8   N3
CONECT      N3     2 C6   C15
CONECT      C15    3 N3   N4   H15
CONECT      N4     2 C15  C12
CONECT      C12    3 C8   N4   N5
CONECT      N5     3 C12  HN5 HN5A
CONECT      O1     2 C4   C3
CONECT      C3     4 C1   O1   C5   H3
CONECT      C5     4 C3   O4   H5   H5A
CONECT      O4     2 C5   P2
CONECT      P2     4 O4   O12  O10  O7
CONECT      O12    1 P2
CONECT      O10    2 P2  HO10
CONECT      O7     2 P2   P3
CONECT      P3     4 O7   O14  O13  O8
CONECT      O14    1 P3
CONECT      O13    2 P3  HO13
CONECT      O8     2 P3   C11
CONECT      C11    4 O8   C9   H11 H11A
CONECT      C9     4 C11  C13  C14  C10
CONECT      C13    4 C9   H13 H13A H13B
CONECT      C14    4 C9   H14 H14A H14B
CONECT      C10    4 C9   O11  C16  H10
CONECT      O11    2 C10 HO11
CONECT      C16    3 C10  O15  N6
CONECT      O15    1 C16
CONECT      N6     3 C16  C17  HN6
CONECT      C17    4 N6   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O16  N7
CONECT      O16    1 C19
CONECT      N7     3 C19  C20  HN7
CONECT      C20    4 N7   C21  H20 H20A
CONECT      C21    4 C20  S1   H21 H21A
CONECT      S1     2 C21  C22
CONECT      C22    3 S1   O17  C23
CONECT      O17    1 C22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT     HO10    1 O10
xxCONECT     HO13    1 O13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      HN6    1 N6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    BCO             95
HETSYN     BCO Butyryl Coenzyme A
HETNAM     BCO S-[2-[3-[[(2S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)
HETNAM   2 BCO -4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-p
HETNAM   3 BCO hosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dime
HETNAM   4 BCO thyl-butanoyl]amino]propanoylamino]ethyl] butanethioate
FORMUL      BCO    C25 H42 N7 O17 P3 S1

RESIDUE   BCP     13
CONECT      CL     1 C6
CONECT      C6     3 CL   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BCP             13
HETNAM     BCP 2-BROMO-6-CHLORO-PURINE
FORMUL      BCP    C5 H2 Br1 Cl1 N4

RESIDUE   BCQ     87
CONECT      N3     3 C2   C4   C1
CONECT      O6     2 C3   C5
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     4 O6   C2   H31  H32
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 O6   C4   H51  H52
CONECT      C1     3 N3   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    C    C03  HA
CONECT      O      1 C
CONECT      C      3 CA   O    N2
CONECT      C03    4 CA   S04 H031 H032
CONECT      C09    4 S04  C12 H091 H092
CONECT      S04    4 C03  C09  O05  O06
CONECT      C12    3 C09  C16  C13
CONECT      C16    4 C12  C18  O15  H16
CONECT      C13    3 C12  C17  N14
CONECT      C18    4 C16 H181 H182 H183
CONECT      C17    4 C13 H171 H172 H173
CONECT      N14    3 C13  O15 HN14
CONECT      O15    2 C16  N14
CONECT      O05    1 S04
CONECT      O06    1 S04
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   CB2  CT   HA2
CONECT      CB2    4 CA2  CB8 HB21 HB22
CONECT      CG2    3 CD1  CD2  CB8
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CB8    4 CB2  CG2 HB81 HB82
CONECT      C7A    4 CT   S1  H7A1 H7A2
CONECT      CT     4 CA2  C7A  HT1  HT2
CONECT      C4A    3 C3A  C5A  S1
CONECT      C1A    3 C2A  C6A  H1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C4A  C2A  H3A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      S1     4 C7A  C4A  O1A  O2
CONECT      O1A    1 S1
CONECT      O2     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN14    1 N14
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
END   
HET    BCQ             87
HETNAM     BCQ N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-Y
HETNAM   2 BCQ L]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-
HETNAM   3 BCQ (PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-C
HETNAM   4 BCQ ARBOXAMIDE
FORMUL      BCQ    C31 H42 N4 O8 S2

RESIDUE   BCR     96
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C33    4 C5  H331 H332 H333
CONECT      C31    4 C1  H311 H312 H313
CONECT      C32    4 C1  H321 H322 H323
CONECT      C34    4 C9  H341 H342 H343
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15 H14C
CONECT      C15    3 C14  C16 H15C
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24 H23C
CONECT      C24    3 C23  C25 H24C
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29  C39  C40
CONECT      C35    4 C13 H351 H352 H353
CONECT      C36    4 C18 H361 H362 H363
CONECT      C37    4 C22 H371 H372 H373
CONECT      C38    4 C26 H381 H382 H383
CONECT      C39    4 C30 H391 H392 H393
CONECT      C40    4 C30 H401 H402 H403
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H12C    1 C12
CONECT     H14C    1 C14
CONECT     H15C    1 C15
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H23C    1 C23
CONECT     H24C    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    BCR             96
HETNAM     BCR BETA-CAROTENE
FORMUL      BCR    C40 H56

RESIDUE   BCS     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   CZ1  CZ2
CONECT      CZ1    3 CE   CT1  HZ1
CONECT      CZ2    3 CE   CT2  HZ2
CONECT      CT1    3 CZ1  CH   HT1
CONECT      CT2    3 CZ2  CH   HT2
CONECT      CH     3 CT1  CT2  HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HT1    1 CT1
CONECT      HT2    1 CT2
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    BCS             27
HETNAM     BCS BENZYLCYSTEINE
FORMUL      BCS    C10 H13 N1 O2 S1

RESIDUE   BCT      5
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     2 C    HO3
CONECT      HO3    1 O3
END   
HET    BCT              5
HETNAM     BCT BICARBONATE ION
FORMUL      BCT    C1 H1 O3 1-

RESIDUE   BCU     24
CONECT      O12    2 C11  H1
CONECT      C11    4 O12  C2   H2   H3
CONECT      C2     4 C11  C3   C1   H4
CONECT      C3     4 C2   O4   H5   H6
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C10  C6
CONECT      C10    3 C5   C9   H7
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H9
CONECT      C7     3 C8   C6   H10
CONECT      C6     3 C5   C7   C1
CONECT      C1     4 C2   C6   H11  H12
CONECT      H1     1 O12
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C10
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BCU             24
HETSYN     BCU (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol
HETNAM     BCU (3R)-3,4-dihydro-2H-chromen-3-ylmethanol
FORMUL      BCU    C10 H12 O2

RESIDUE   BCV     47
CONECT      N14    3 C2  H141 H142
CONECT      C2     4 N14  C1   C3   H2
CONECT      C1     3 C2   O19  O20
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   O15  N11
CONECT      O15    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C16  C13  H12
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C13    3 C12  O18  N29
CONECT      O18    1 C13
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  C33 H371 H372
CONECT      C33    4 C32  C37 H331 H332
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H2     1 C2
CONECT      H20    1 O20
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    BCV             47
HETNAM     BCV D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
FORMUL      BCV    C14 H23 N3 O6 S1

RESIDUE   BCW     91
CONECT      C13    4 C12  C14  O19  H13
CONECT      C20    4 C14  O21  H20 H20A
CONECT      C26    4 C23  C25  N30  H26
CONECT      C28    4 O24  C27  C45  H28
CONECT      C01    4 C02  O06  C07  H01
CONECT      C02    4 C01  C03  O17  H02
CONECT      C03    4 C02  C04  O08  H03
CONECT      C04    4 C03  C05  O09  H04
CONECT      C05    4 C04  O06  O10  H05
CONECT      O06    2 C01  C05
CONECT      C07    4 C01  H07 H07A H07B
CONECT      O08    2 C03 HO08
CONECT      O09    2 C04 HO09
CONECT      O10    2 C05  C11
CONECT      C11    4 O10  C12  C16  H11
CONECT      C12    4 C13  C11  O18  H12
CONECT      C14    4 C13  C20  O15  H14
CONECT      O15    2 C14  C16
CONECT      C16    4 C11  O15  O22  H16
CONECT      O17    2 C02 HO17
CONECT      O18    2 C12 HO18
CONECT      O19    2 C13 HO19
CONECT      O21    2 C20 HO21
CONECT      O22    2 C16  C23
CONECT      C23    4 C26  O22  C27  H23
CONECT      O24    2 C28  C25
CONECT      C25    4 C26  O24  O29  H25
CONECT      C27    4 C28  C23  O34  H27
CONECT      O29    2 C25 H451
CONECT      N30    3 C26  C31 HN30
CONECT      C31    3 N30  C32  O33
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O33    1 C31
CONECT      O34    2 C27  C35
CONECT      C35    4 O34  O36  C40  H35
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38  C44  H37
CONECT      C38    4 C37  C39  O43  H38
CONECT      C39    4 C38  C40  O42  H39
CONECT      C40    4 C35  C39  O41  H40
CONECT      O41    2 C40 HO41
CONECT      O42    2 C39 HO42
CONECT      O43    2 C38 HO43
CONECT      C44    4 C37  H44 H44A H44B
CONECT      C45    4 C28  O46  H45 H45A
CONECT      O46    2 C45 HO46
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT     HO08    1 O08
CONECT     HO09    1 O09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HN30    1 N30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     HO46    1 O46
CONECT     H451    1 O29
END   
HET    BCW             91
HETNAM     BCW 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-
HETNAM   2 BCW L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3
HETNAM   3 BCW )]-2-(acetylamino)-2-deoxy-alpha-D-glucopyranose
FORMUL      BCW    C26 H45 N1 O19

RESIDUE   BCX     17
CONECT      C      3 CC   O    OXT
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   CC   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      CC     4 C    CA   HC1  HC2
CONECT      SG     2 CB   HG
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BCX             17
HETNAM     BCX (3R)-3-amino-4-sulfanylbutanoic acid
FORMUL      BCX    C4 H9 N1 O2 S1

RESIDUE   BCY     29
CONECT      N      3 C2   HN1  HN2
CONECT      N2     3 N3   C1   C8
CONECT      N3     3 N2   C4   C6
CONECT      O1     1 C1
CONECT      CB     4 C2   HB1  HB2  HB3
CONECT      C1     3 N2   O1   C2
CONECT      C2     4 N    CB   C1   C3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N3   C3   H41  H42
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7   C9   H8
CONECT      C9     3 C8   O2   H9
CONECT      O2     1 C9
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    BCY             29
HETNAM     BCY CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE
FORMUL      BCY    C9 H15 N3 O2

RESIDUE   BCZ     51
CONECT      C2     4 N25  C3   C1   H21
CONECT      N25    3 C2   C26 H251
CONECT      C26    3 N25  N30  N27
CONECT      N30    2 C26 H301
CONECT      N27    3 C26 H271 H272
CONECT      C3     4 C2   C10  C4   H31
CONECT      C10    4 C3   C24  N11 H101
CONECT      C24    4 C10  C37  C36 H241
CONECT      C37    4 C24  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      C36    4 C24  C39 H361 H362
CONECT      C39    4 C36 H391 H392 H393
CONECT      N11    3 C10  C13 H111
CONECT      C13    3 N11  C15  O14
CONECT      C15    4 C13 H151 H152 H153
CONECT      O14    1 C13
CONECT      C4     4 C3   O9   C5   H41
CONECT      O9     2 C4  HO91
CONECT      C5     4 C4   C6   C1   H51
CONECT      C6     3 C5   O8   O7
CONECT      O8     1 C6
CONECT      O7     2 C6  HO71
CONECT      C1     4 C2   C5   H11  H12
CONECT      H21    1 C2
CONECT     H251    1 N25
CONECT     H301    1 N30
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H31    1 C3
CONECT     H101    1 C10
CONECT     H241    1 C24
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H111    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT     HO91    1 O9
CONECT      H51    1 C5
CONECT     HO71    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BCZ             51
HETSYN     BCZ BCX-1812
HETNAM     BCZ 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-C
HETNAM   2 BCZ YCLOPENTANECARBOXYLIC ACID
FORMUL      BCZ    C15 H28 N4 O4

RESIDUE   BD0     54
CONECT      C4     3 C6   C3   O5
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C2   CL9
CONECT      C10    3 C6   N12  O11
CONECT      N12    4 C10  C13  C16 H241
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C17    3 C16  C18  C30
CONECT      C20    3 C21  C19  C29
CONECT      C21    4 C20  N22  H21 H21A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C28    4 N22  C25  H28 H28A
CONECT      O1     2 C2   HO1
CONECT      C2     3 C8   O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O5     2 C4   HO5
CONECT      CL9    1 C8
CONECT      O11    1 C10
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C16    4 N12  C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N22    3 C21  C28  C23
CONECT      C23    4 C24  N22  H23 H23A
CONECT      C25    4 C24  C28  F26  F27
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C29    3 C20  C30  H29
CONECT      C30    3 C17  C29  H30
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H241    1 N12
END   
HET    BD0             54
HETSYN     BD0 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-
HETSYN   2 BD0 2-yl]benzyl}-3,3-difluoropyrrolidinium
HETNAM     BD0 (1S,2R)-1-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-2-{4
HETNAM   2 BD0 -[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl}pyrrolidin
HETNAM   3 BD0 ium
FORMUL      BD0    C22 H24 Cl1 F2 N2 O3 1+

RESIDUE   BD1     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C7
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   O4   O1   H7
CONECT      O1     2 C7   HA
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 O1
END   
HET    BD1             20
HETNAM     BD1 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
FORMUL      BD1    C7 H10 O3

RESIDUE   BD2     61
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C8   HN8
CONECT      C8     4 N8   C9   C14  H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C8   N13 H141 H142
CONECT      O9     2 C9   C15
CONECT      C15    3 O9   O15  C16
CONECT      O15    1 C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O22  C23
CONECT      O22    1 C22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  O28
CONECT      O28    2 C28  H28
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
END   
HET    BD2             61
HETSYN     BD2 BALANOL ANALOG 2
HETNAM     BD2 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZ
HETNAM   2 BD2 OYL)BENZOATE
FORMUL      BD2    C27 H26 N2 O6

RESIDUE   BD3     62
CONECT      C1     3 C2   C3   C14
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C7
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C5   O11  N8
CONECT      C12    3 N13  C10  H12
CONECT      N13    2 C12 HN13
CONECT      C15    4 C20  N16  C14  H15
CONECT      C17    3 C18  N16  O19
CONECT      C18    3 C17  C29  N26
CONECT      N22    3 C23  C20 HN22
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    3 C23  N25  H24
CONECT      C30    4 N26  H30 H30A H30B
CONECT      C31    4 C32  C33  C34  C28
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      N25    2 C24 HN25
CONECT      C20    3 C15  N22  O21
CONECT      O21    1 C20
CONECT      N16    3 C15  C17 HN16
CONECT      O19    1 C17
CONECT      C29    3 C18  C28  H29
CONECT      C28    3 C31  C29  N27
CONECT      N27    2 C28  N26
CONECT      N26    3 C18  C30  N27
CONECT      C14    4 C1   C15  H14 H14A
CONECT      O11    2 C7   C10
CONECT      C10    3 C12  O11  N9
CONECT      N9     2 C10  N8
CONECT      N8     2 C7   N9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT     HN25    1 N25
CONECT     HN16    1 N16
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    BD3             62
HETNAM     BD3 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl
HETNAM   2 BD3 ]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-ox
HETNAM   3 BD3 adiazol-2-yl}-L-phenylalaninamide
FORMUL      BD3    C23 H28 N8 O3

RESIDUE   BD4     43
CONECT      O23    1 C20
CONECT      C20    3 O23  N21  C12
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  O24  C13
CONECT      O24    1 C22
CONECT      C13    3 C22  C12  C9
CONECT      C12    3 C20  C13  C11
CONECT      C11    3 C12  C15  C10
CONECT      C15    4 C11 H151 H152 H153
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   N7
CONECT      C9     3 C13  C8   C5
CONECT      C5     3 C9   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C14  C2
CONECT      C14    4 C1  H141 H142 H143
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   N7
CONECT      N7     3 C8   C4   C16
CONECT      C16    4 N7   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18 H191 H192
CONECT      H21    1 N21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    BD4             43
HETNAM     BD4 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1
HETNAM   2 BD4 ,3(2H,6H)-DIONE
FORMUL      BD4    C19 H19 N3 O2

RESIDUE   BD5     81
CONECT      C43    3 C42  C38  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  O44  C40
CONECT      O44    2 C41 HO44
CONECT      C40    3 C41  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C43  C39  C37
CONECT      C37    4 C38  C35  H37 H37A
CONECT      C35    4 C37  C36  N33  H35
CONECT      C36    3 C35  O45  O46
CONECT      O45    2 C36 H351
CONECT      O46    1 C36
CONECT      N33    3 C35  C32 HN33
CONECT      C32    3 N33  O34  C24
CONECT      O34    1 C32
CONECT      C24    4 C32  C25  N22  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      N22    3 C24  C21 HN22
CONECT      C21    3 N22  O23  C12
CONECT      O23    1 C21
CONECT      C12    4 C21  C13  N10  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  O20  C16
CONECT      O20    2 C17 HO20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C3   H7   H7A
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     HO44    1 O44
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H35    1 C35
CONECT     HN33    1 N33
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     HN22    1 N22
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H351    1 O45
END   
HET    BD5             81
HETNAM     BD5 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyro
HETNAM   2 BD5 sine
FORMUL      BD5    C35 H35 N3 O8

RESIDUE   BD6     85
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 C    OAF HNBC
CONECT      OAF    2 NBC HOAF
CONECT      N      3 CA   CBK  HN
CONECT      CBK    3 N    OAD  CBU
CONECT      OAD    1 CBK
CONECT      CBU    4 CBK  CAZ  NBV  HBU
CONECT      CAZ    4 CBU  CBN  HAZ HAZA
CONECT      CBN    3 CAZ  CAQ  CAR
CONECT      CAQ    3 CBN  CAK  HAQ
CONECT      CAK    3 CAQ  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAR    3 CBN  CAL  HAR
CONECT      NBV    3 CBU  CAA  CBL
CONECT      CAA    4 NBV  HAA HAAA HAAB
CONECT      CBL    3 NBV  OAE  CBT
CONECT      OAE    1 CBL
CONECT      CBT    4 CBL  CAY  NBD  HBT
CONECT      CAY    4 CBT  CBO  HAY HAYA
CONECT      CBO    3 CAY  CAV  NBB
CONECT      CAV    3 CBO  NBF  HAV
CONECT      NBF    2 CAV  CAS
CONECT      CAS    3 NBF  NBB  HAS
CONECT      NBB    3 CBO  CAS HNBB
CONECT      NBD    3 CBT  CBI HNBD
CONECT      CBI    3 NBD  OAB  OBH
CONECT      OAB    1 CBI
CONECT      OBH    2 CBI  CAX
CONECT      CAX    4 OBH  CBM  HAX HAXA
CONECT      CBM    3 CAX  CAO  CAP
CONECT      CAO    3 CBM  CAI  HAO
CONECT      CAI    3 CAO  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAP  HAJ
CONECT      CAP    3 CBM  CAJ  HAP
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT     HNBC    1 NBC
CONECT     HOAF    1 OAF
CONECT      HN     1 N
CONECT      HBU    1 CBU
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBT    1 CBT
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAV    1 CAV
CONECT      HAS    1 CAS
CONECT     HNBB    1 NBB
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
END   
HET    BD6             85
HETNAM     BD6 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 BD6 nyl-N-hydroxy-L-tryptophanamide
FORMUL      BD6    C35 H37 N7 O6

RESIDUE   BD7     82
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 C    OAF HNBC
CONECT      OAF    2 NBC HOAF
CONECT      N      3 CA   CBJ  HN
CONECT      CBJ    3 N    OAD  CBS
CONECT      OAD    1 CBJ
CONECT      CBS    4 CBJ  CBA  NBT  HBS
CONECT      CBA    4 CBS  CBN HBAA HBAB
CONECT      CBN    3 CBA  CAP  CAQ
CONECT      CAP    3 CBN  CAL  HAP
CONECT      CAL    3 CAP  CAI  HAL
CONECT      CAI    3 CAL  CAM  HAI
CONECT      CAM    3 CAI  CAQ  HAM
CONECT      CAQ    3 CBN  CAM  HAQ
CONECT      NBT    3 CBS  CAA  CBK
CONECT      CAA    4 NBT  HAA HAAA HAAB
CONECT      CBK    3 NBT  OAE  CBR
CONECT      OAE    1 CBK
CONECT      CBR    4 CBK  CAZ  NBD  HBR
CONECT      CAZ    4 CBR  CBP  HAZ HAZA
CONECT      CBP    3 CAZ  CAW  NBB
CONECT      CAW    3 CBP  NBF  HAW
CONECT      NBF    2 CAW  CAV
CONECT      CAV    3 NBF  NBB  HAV
CONECT      NBB    3 CBP  CAV HNBB
CONECT      NBD    3 CBR  CBH HNBD
CONECT      CBH    3 NBD  OAB  OBG
CONECT      OAB    1 CBH
CONECT      OBG    2 CBH  CAX
CONECT      CAX    4 OBG  CBM  HAX HAXA
CONECT      CBM    3 CAX  CAN  CAO
CONECT      CAN    3 CBM  CAJ  HAN
CONECT      CAJ    3 CAN  CAH  HAJ
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAK    3 CAH  CAO  HAK
CONECT      CAO    3 CBM  CAK  HAO
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT     HNBC    1 NBC
CONECT     HOAF    1 OAF
CONECT      HN     1 N
CONECT      HBS    1 CBS
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBR    1 CBR
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HNBB    1 NBB
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
END   
HET    BD7             82
HETNAM     BD7 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 BD7 nyl-N-hydroxy-L-tyrosinamide
FORMUL      BD7    C33 H36 N6 O7

RESIDUE   BD8    112
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAW    4 CAA  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBQ  HBE HBEA
CONECT      CBQ    3 CBE  OAC  NBM
CONECT      OAC    1 CBQ
CONECT      NBM    3 CBQ  CCA HNBM
CONECT      CCA    4 NBM  CBJ  CBS  HCA
CONECT      CBJ    4 CCA  CBY  HBJ HBJA
CONECT      CBY    3 CBJ  CAV  NBL
CONECT      CAV    3 CBY  NBP  HAV
CONECT      NBP    3 CAV  CAU HNBP
CONECT      CAU    3 NBP  NBL  HAU
CONECT      NBL    2 CBY  CAU
CONECT      CBS    3 CCA  OAE  N
CONECT      OAE    1 CBS
CONECT      N      3 CBS  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBF
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    NBO
CONECT      O      1 C
CONECT      NBO    3 C    CCB HNBO
CONECT      CCB    4 NBO  CBI  CBT  HCB
CONECT      CBI    4 CCB  CBW  HBI HBIA
CONECT      CBW    3 CBI  CAS  CAT
CONECT      CAS    3 CBW  CAQ  HAS
CONECT      CAQ    3 CAS  CBU  HAQ
CONECT      CBU    3 CAQ  OAG  CAR
CONECT      OAG    2 CBU HOAG
CONECT      CAR    3 CBU  CAT  HAR
CONECT      CAT    3 CBW  CAR  HAT
CONECT      CBT    3 CCB  OAF  NCC
CONECT      OAF    1 CBT
CONECT      NCC    3 CBT  CAB  CBG
CONECT      CAB    4 NCC  HAB HABA HABB
CONECT      CBG    4 NCC  CBF  HBG HBGA
CONECT      CBF    4 CBG  CBX HBFA HBFB
CONECT      CBX    3 CBF  CAP  NBK
CONECT      CAP    3 CBX  CAL  HAP
CONECT      CAL    3 CAP  CAI  HAL
CONECT      CAI    3 CAL  CAM  HAI
CONECT      CAM    3 CAI  NBK  HAM
CONECT      NBK    2 CBX  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HNBM    1 NBM
CONECT      HCA    1 CCA
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HAV    1 CAV
CONECT     HNBP    1 NBP
CONECT      HAU    1 CAU
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBF    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HNBO    1 NBO
CONECT      HCB    1 CCB
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    BD8            112
HETNAM     BD8 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-py
HETNAM   2 BD8 ridin-2-ylethyl)-L-tyrosinamide
FORMUL      BD8    C43 H57 N7 O5

RESIDUE   BD9    109
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C1     4 C9   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C12  HN1
CONECT      C12    4 N1   C27  C13  H12
CONECT      C27    4 C12  C28  H27 H27A
CONECT      C28    3 C27  C29  N7
CONECT      C29    3 C28  N6   H29
CONECT      N6     2 C29  C30
CONECT      C30    3 N6   N7   H30
CONECT      N7     3 C28  C30  HN7
CONECT      C13    3 C12  O2   N2
CONECT      O2     1 C13
CONECT      N2     3 C13  C14  HN2
CONECT      C14    4 N2   C31  C15  H14
CONECT      C31    4 C14  C32  H31 H31A
CONECT      C32    3 C31  C33  N9
CONECT      C33    3 C32  N8   H33
CONECT      N8     3 C33  C34  HN8
CONECT      C34    3 N8   N9   H34
CONECT      N9     2 C32  C34
CONECT      C15    3 C14  O3   N3
CONECT      O3     1 C15
CONECT      N3     3 C15  C16  HN3
CONECT      C16    4 N3   C17  C18  H16
CONECT      C17    4 C16  C38  H17 H17A
CONECT      C38    3 C17  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  O5   C40
CONECT      O5     2 C35  HO5
CONECT      C40    3 C35  C39  H40
CONECT      C39    3 C38  C40  H39
CONECT      C18    3 C16  O4   N4
CONECT      O4     1 C18
CONECT      N4     3 C18  C19  C20
CONECT      C19    4 N4   H19 H19A H19B
CONECT      C20    4 N4   C21  H20 H20A
CONECT      C21    4 C20  C24  H21 H21A
CONECT      C24    3 C21  C25  N5
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C22  H26
CONECT      C22    3 C26  C23  H22
CONECT      C23    3 C22  N5   H23
CONECT      N5     2 C24  C23
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HN7    1 N7
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      HN8    1 N8
CONECT      H34    1 C34
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      HO5    1 O5
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    BD9            109
HETNAM     BD9 N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridi
HETNAM   2 BD9 n-2-ylethyl)-L-tyrosinamide
FORMUL      BD9    C40 H55 N9 O5

RESIDUE   BDA    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3B
CONECT      N3'    4 C3'  C7' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N3'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1B    3 C2B  CK'  H1'
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3'
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4B HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  N3D  C4D  H3D
CONECT      N3D    4 C3D  C7D  HNB  HND
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HO4A
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N3D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C1A    3 C9A  C8D H9A'
CONECT      C1C    3 C9B  C8D H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1B    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3B    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      HNB    1 N3D
CONECT      HND    1 N3D
CONECT      H4D    1 C4D
CONECT     HO4A    1 O4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BDA            150
HETSYN     BDA WP631
HETNAM     BDA 4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
FORMUL      BDA    C62 H66 N2 O20 2+

RESIDUE   BDB     30
CONECT      B1     3 OB1  OB2  CP1
CONECT      OB1    2 B1  HO11
CONECT      OB2    2 B1  HO21
CONECT      CP1    3 B1   CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CP5  CB1
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT      CB1    3 CP4  CB2  CB6
CONECT      CB2    3 CB1  CB3 HB21
CONECT      CB3    3 CB2  CB4 HB31
CONECT      CB4    3 CB3  CB5  B2
CONECT      CB5    3 CB4  CB6 HB51
CONECT      CB6    3 CB1  CB5 HB61
CONECT      B2     3 CB4  OH1  OH2
CONECT      OH1    2 B2  HH11
CONECT      OH2    2 B2  HH21
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
CONECT     HB21    1 CB2
CONECT     HB31    1 CB3
CONECT     HB51    1 CB5
CONECT     HB61    1 CB6
CONECT     HH11    1 OH1
CONECT     HH21    1 OH2
END   
HET    BDB             30
HETNAM     BDB 4,4'-BIPHENYLDIBORONIC ACID
FORMUL      BDB    C12 H12 B2 O4

RESIDUE   BDC    108
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 C13  C11  N9
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C14    3 C5   C13  N10
CONECT      C13    3 C8   C9   C14
CONECT      C11    3 C9   C1   C12
CONECT      C12    3 C4   C11  N10
CONECT      N10    2 C14  C12
CONECT      N9     3 C9   CE1  H9
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      CE1    4 N9   CE2 HE11 HE12
CONECT      CE3    4 CE2  CE4 HE31 HE32
CONECT      CE2    4 CE1  CE3 HE21 HE22
CONECT      CE4    4 CE3  CF4 HE41 HE42
CONECT      ND1    3 CD1  CD2  HD1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      CF4    4 CE4  CF3 H4'1 H4'2
CONECT      CF3    4 CF4  CF2 H3'1 H3'2
CONECT      CF2    4 CF3  CF1 H2'1 H2'2
CONECT      CF1    4 CF2  N9' H1'1 H1'2
CONECT      N9'    3 CF1  C9'  H9'
CONECT      C5'    3 C6'  CE'  H5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  CD'  H8'
CONECT      C9'    3 N9'  CD'  CB'
CONECT      C1'    3 C2'  CB'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  CC'  CB1
CONECT      CE'    3 C5'  CD'  NA'
CONECT      CD'    3 C8'  C9'  CE'
CONECT      CB'    3 C9'  C1'  CC'
CONECT      CC'    3 C4'  CB'  NA'
CONECT      NA'    2 CE'  CC'
CONECT      CB1    3 C4'  O1X  NB1
CONECT      O1X    1 CB1
CONECT      NB1    3 CB1  CB2 HD1'
CONECT      CB2    4 NB1  CB3 H'21 H'22
CONECT      CB3    4 CB2  NB2 H'31 H'32
CONECT      NB2    3 CB3  CB7  CB8
CONECT      CB7    4 NB2 H'71 H'72 H'73
CONECT      CB8    4 NB2 H'81 H'82 H'83
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 N9
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE41    1 CE4
CONECT     HE42    1 CE4
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
CONECT     H4'1    1 CF4
CONECT     H4'2    1 CF4
CONECT     H3'1    1 CF3
CONECT     H3'2    1 CF3
CONECT     H2'1    1 CF2
CONECT     H2'2    1 CF2
CONECT     H1'1    1 CF1
CONECT     H1'2    1 CF1
CONECT      H9'    1 N9'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HD1'    1 NB1
CONECT     H'21    1 CB2
CONECT     H'22    1 CB2
CONECT     H'31    1 CB3
CONECT     H'32    1 CB3
CONECT     H'71    1 CB7
CONECT     H'72    1 CB7
CONECT     H'73    1 CB7
CONECT     H'81    1 CB8
CONECT     H'82    1 CB8
CONECT     H'83    1 CB8
END   
HET    BDC            108
HETSYN     BDC BIS-DACA
HETNAM     BDC BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBO
HETNAM   2 BDC XAMIDE
FORMUL      BDC    C44 H54 N8 O2

RESIDUE   BDD     39
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR  H121 H122
CONECT      BR     1 C12
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BDD             39
HETNAM     BDD BROMO-DODECANOL
FORMUL      BDD    C12 H25 Br1 O1

RESIDUE   BDE     30
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  NAB  HAA
CONECT      NAB    2 CAA  CAC
CONECT      CAC    3 NAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAD  OAU  NAH
CONECT      OAU    1 CAG
CONECT      NAH    3 CAG  NAI  HAH
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  CAP
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL BRAT  CAN
CONECT     BRAT    1 CAM
CONECT      CAN    3 CAM  OAS  CAO
CONECT      OAS    2 CAN  HAS
CONECT      CAO    3 CAN BRAR  CAP
CONECT     BRAR    1 CAO
CONECT      CAP    3 CAK  CAO  OAQ
CONECT      OAQ    2 CAP  HAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAH    1 NAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAS    1 OAS
CONECT      HAQ    1 OAQ
END   
HET    BDE             30
HETNAM     BDE N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NIC
HETNAM   2 BDE OTINOHYDRAZIDE
FORMUL      BDE    C13 H9 Br2 N3 O3

RESIDUE   BDF     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BDF             24
HETNAM     BDF BETA-D-FRUCTOPYRANOSE
FORMUL      BDF    C6 H12 O6

RESIDUE   BDG     26
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    BDG             26
HETNAM     BDG O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      BDG    C6 H14 N2 O4

RESIDUE   BDH     33
CONECT      O1     2 C4   HO1
CONECT      O2     1 C4
CONECT      O3     1 C3
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C3   C5   HN2
CONECT      C1     4 N1   C2   C4   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O3   N2   C2
CONECT      C4     3 O1   O2   C1
CONECT      C5     4 N2   C7   CB   H5
CONECT      C7     3 O4   O5   C5
CONECT      CB     4 C5   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    BDH             33
HETNAM     BDH L-BETA-ASPARTYLHISTIDINE
FORMUL      BDH    C10 H14 N4 O5

RESIDUE   BDI     27
CONECT      N1     2 C1   C3
CONECT      C1     3 N1   C6   N2
CONECT      C6     4 C1   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      N2     3 C1   C2   HN2
CONECT      C2     3 N2   C4   C3
CONECT      C4     3 C2   N5   O3
CONECT      N5     3 C4   N4   HN5
CONECT      N4     3 N5   C5   HN4
CONECT      C5     3 N4   O1   C3
CONECT      O1     1 C5
CONECT      C3     3 N1   C2   C5
CONECT      O3     1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT      HN4    1 N4
END   
HET    BDI             27
HETNAM     BDI 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIO
HETNAM   2 BDI NE
FORMUL      BDI    C9 H12 N4 O2

RESIDUE   BDJ     31
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C3   H1
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     3 C1   C2   C6
CONECT      C3     4 N1   C2   C4   C5
CONECT      N3     2 C1   H2
CONECT      C4     4 C3   H3   H4   H5
CONECT      C5     4 C3   H6   H7   H8
CONECT      C6     4 N2   C7   H9   H10
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C7   C11  H14
CONECT      CL1    1 C11
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C12
END   
HET    BDJ             31
HETNAM     BDJ (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidi
HETNAM   2 BDJ n-4-one
FORMUL      BDJ    C12 H14 Cl1 N3 O1

RESIDUE   BDK     67
CONECT      C1     4 C2   C17  F1   F2
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H11
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  S1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S1   H16
CONECT      C17    3 C1   N5   O4
CONECT      C18    4 C19  N5  H181 H182
CONECT      C19    4 C18  N6  H191 H192
CONECT      C20    4 C21  N6  H201 H202
CONECT      C21    4 C20  O5  H211 H212
CONECT      C22    4 C23  O5  H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C12
CONECT      N3     2 C11  C12
CONECT      N4     3 C10 HN41 HN42
CONECT      N5     3 C17  C18  HN5
CONECT      N6     3 C19  C20  C23
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 C17
CONECT      O5     2 C21  C22
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      S1     2 C13  C16
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN1    1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
END   
HET    BDK             67
HETNAM     BDK 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-Y
HETNAM   2 BDK L)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLIN
HETNAM   3 BDK O ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
FORMUL      BDK    C23 H30 F2 N6 O5 S1

RESIDUE   BDL     45
CONECT      O4     1 C15
CONECT      C15    3 O4   O3   C17
CONECT      O3     2 C15  HO3
CONECT      C17    4 C15  C16  N1   H17
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C14    4 C16  C18  C13  H14
CONECT      C18    4 C14  H18 H18A H18B
CONECT      C13    4 C14  H13 H13A H13B
CONECT      N1     3 C17  S1   HN1
CONECT      S1     4 N1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     3 S1   C5   C6
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C1   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C1   C9   C8
CONECT      C9     3 C2   C12  H9
CONECT      C12    3 C9   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C2   C10  H8
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      HO3    1 O3
END   
HET    BDL             45
HETSYN     BDL (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid
HETNAM     BDL N-(biphenyl-4-ylsulfonyl)-D-leucine
FORMUL      BDL    C18 H21 N1 O4 S1

RESIDUE   BDM     55
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C15
CONECT      C11    3 C10 BR11  C12
CONECT     BR11    1 C11
CONECT      C12    3 C11  O12  C13
CONECT      O12    2 C12  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O12 H141 H142 H143
CONECT      C15    4 O10  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C21  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C22 H201 H202
CONECT      C21    3 C18  OXV  OXW
CONECT      OXV    1 C21
CONECT      OXW    1 C21
CONECT      C22    3 C20  OX5  OX6
CONECT      OX5    1 C22
CONECT      OX6    1 C22
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    BDM             55
HETNAM     BDM BRODIMOPRIM-4,6-DICARBOXYLATE
FORMUL      BDM    C20 H24 Br1 N4 O6 1-

RESIDUE   BDN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BDN             17
HETNAM     BDN BENZAMIDINE
FORMUL      BDN    C7 H8 N2

RESIDUE   BDO     40
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C3   H1
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     3 C1   C2   C6
CONECT      C3     4 N1   C2   C4   C5
CONECT      N3     2 C1   H2
CONECT      C4     4 C3   C15  H3   H4
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     4 N2   C7   H8   H9
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C7   C11  H13
CONECT      C13    4 C15  H14  H15  H16
CONECT      C14    4 C15  H17  H18  H19
CONECT      C15    4 C4   C13  C14  H20
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      CL1    1 C11
END   
HET    BDO             40
HETNAM     BDO (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methyl
HETNAM   2 BDO propyl)imidazolidin-4-one
FORMUL      BDO    C15 H20 Cl1 N3 O1

RESIDUE   BDP     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O1     2 C1   HA
CONECT      O6B    2 C6   H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      HA     1 O1
CONECT      H6B    1 O6B
END   
HET    BDP             23
HETSYN     BDP D-GLUCURONIC ACID
HETNAM     BDP BETA-D-GLUCOPYRANURONIC ACID
FORMUL      BDP    C6 H10 O7

RESIDUE   BDQ     60
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C9
CONECT      O2     1 C22
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C16  C22  HN4
CONECT      C5     4 C1   C6   H5   H5A
CONECT      N5     3 C17  C22  HN5
CONECT      C6     4 C5   C7   C8   H6
CONECT      N6     1 C24
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 N4   C13  H16 H16A
CONECT      C17    3 N5   C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C20    3 C18  C23  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 O2   N4   N5
CONECT      C23    3 C20  C21  C24
CONECT      C24    2 N6   C23
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    BDQ             60
HETNAM     BDQ 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-
HETNAM   2 BDQ methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
FORMUL      BDQ    C24 H28 N6 O2

RESIDUE   BDR     20
CONECT      C4     4 O    C3   C5   H4
CONECT      O      2 C4   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   H5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5     1 O5
END   
HET    BDR             20
HETNAM     BDR BETA-D-RIBOFURANOSYL
FORMUL      BDR    C5 H10 O5

RESIDUE   BDS     46
CONECT      C1     4 C2   C5   C15 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT2
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C14
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   O10  C13
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 C9   O12  C14
CONECT      C14    3 C6   C13 H141
CONECT      C15    4 C1   C16  C19 H151
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HXT1
CONECT      C19    4 C15  C20 H191 H192
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    3 C23  O26  C28
CONECT      C28    3 C20  C27 H281
CONECT     HC11    1 C1
CONECT     HXT2    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     HXT1    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
END   
HET    BDS             46
HETNAM     BDS 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
FORMUL      BDS    C20 H18 O8

RESIDUE   BDT     51
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BDT             51
HETSYN     BDT (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
HETNAM     BDT 5-beta-DIHYDROTESTOSTERONE
FORMUL      BDT    C19 H30 O2

RESIDUE   BDU     66
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CX2  CO2
CONECT      CO2    4 OX2 HO21 HO22 HO23
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  C2G
CONECT      C2G    3 C1Z  CY1  CY2
CONECT      CY1    3 C2G  CG1  HY1
CONECT      CY2    3 C2G  CG2  HY2
CONECT      CG1    3 CY1  C2Z  HG1
CONECT      CG2    3 CY2  C2Z  HG2
CONECT      C2Z    3 CG1  CG2  H2Z
CONECT      H1B    1 O1B
CONECT     HO21    1 CO2
CONECT     HO22    1 CO2
CONECT     HO23    1 CO2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HY1    1 CY1
CONECT      HY2    1 CY2
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      H2Z    1 C2Z
END   
HET    BDU             66
HETNAM     BDU ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      BDU    C25 H30 N2 O9

RESIDUE   BDV     61
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C9
CONECT      O2     1 C20
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      N4     3 C16  C20  HN4
CONECT      C5     4 C1   C6   H5   H5A
CONECT      N5     3 C17  C20  HN5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 N4   C13  H16 H16A
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C21  H19 H19A
CONECT      C20    3 O2   N4   N5
CONECT      C21    4 C19  H21 H21A H21B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    BDV             61
HETNAM     BDV 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylprop
HETNAM   2 BDV yl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
FORMUL      BDV    C21 H33 N5 O2

RESIDUE   BDW     88
CONECT      C1     4 N1   C3   C4   C5
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   C7
CONECT      O2     1 C25
CONECT      C3     3 C1   O1   N2
CONECT      N3     2 C2   HN3
CONECT      C4     4 C1   C6   H4   H4A
CONECT      N4     3 C22  C23  C25
CONECT      C5     4 C1   C19  H5   H5A
CONECT      N5     3 C24  C25  HN5
CONECT      C6     4 C4   C14  C18  H6
CONECT      C7     4 N2   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C22
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C6   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C6   C17  H18 H18A
CONECT      C19    4 C5   C29  H19 H19A
CONECT      C22    4 N4   C11  H22 H22A
CONECT      C23    4 N4   C24  H23 H23A
CONECT      C24    4 N5   C23  C26  H24
CONECT      C25    3 O2   N4   N5
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C19  C30  C34  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C29  C33  H34 H34A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    BDW             88
HETNAM     BDW (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexyl
HETNAM   2 BDW methyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4
HETNAM   3 BDW -propylimidazolidin-2-one
FORMUL      BDW    C32 H49 N5 O2

RESIDUE   BDX     56
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   C2   C19
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 C2   N2   C4   C11
CONECT      N3     2 C1   HN3
CONECT      C4     4 C3   C12  H4   H4A
CONECT      C5     4 C6   C10  C11  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C5   C9   H10 H10A
CONECT      C11    4 C3   C5   H11 H11A
CONECT      C12    4 C4   C13  H12 H12A
CONECT      C13    4 C12  C14  C18  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    4 N1   H19 H19A H19B
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BDX             56
HETNAM     BDX (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-im
HETNAM   2 BDX ino-3-methylimidazolidin-4-one
FORMUL      BDX    C19 H33 N3 O1

RESIDUE   BDY     66
CONECT      N1     3 C2   HN1 HN1A
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   N6   C18
CONECT      C7     3 C2   N6   N8
CONECT      C10    3 C9   C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C21  O25  N26
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C2     3 N1   N3   C7
CONECT      N6     2 C5   C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 C10  N8   H9   H9A
CONECT      C11    3 C10  C13 CL12
CONECT     CL12    1 C11
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C10  C15 CL17
CONECT     CL17    1 C16
CONECT      C18    3 C5   C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C30
CONECT      C27    4 C28  N26  H27 H27A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 N26  C29  C31  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C36
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 N32  C35  H36 H36A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    BDY             66
HETNAM     BDY N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-y
HETNAM   2 BDY lmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-di
HETNAM   3 BDY amine
FORMUL      BDY    C27 H30 Cl2 N6 O1

RESIDUE   BDZ     91
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAY
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   CAA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 O2   CAB  OAJ  HAA
CONECT      CAB    4 CAA  CAC  OAG  HAB
CONECT      CAC    4 CAB  CAD  OAH  HAC
CONECT      CAD    4 CAC  CAE  OAI  HAD
CONECT      CAE    4 CAD  CAF  OAJ  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAB HOAG
CONECT      OAH    2 CAC HOAH
CONECT      OAI    2 CAD HOAI
CONECT      OAJ    2 CAA  CAE
CONECT      CAV    4 CAW  OBE  OBH  HAV
CONECT      CAW    4 CAV  CAX  NBD  HAW
CONECT      CAX    4 CAW  CAY  OBF  HAX
CONECT      CAY    4 O1   CAX  CAZ  HAY
CONECT      CAZ    4 CAY  CBA  OBH  HAZ
CONECT      CBA    4 CAZ  OBI  HBA HBAA
CONECT      CBB    3 CBC  NBD  OBJ
CONECT      CBC    4 CBB  HBC HBCA HBCB
CONECT      NBD    3 CAW  CBB HNBD
CONECT      OBE    2 CAV  H45
CONECT      OBF    2 CAX  CBK
CONECT      OBH    2 CAV  CAZ
CONECT      OBI    2 CBA HOBI
CONECT      OBJ    1 CBB
CONECT      CBK    4 OBF  CBL  OBT  HBK
CONECT      CBL    4 CBK  CBM  OBQ  HBL
CONECT      CBM    4 CBL  CBN  OBR  HBM
CONECT      CBN    4 CBM  CBO  OBS  HBN
CONECT      CBO    4 CBN  CBP  OBT  HBO
CONECT      CBP    4 CBO  HBP HBPA HBPB
CONECT      OBQ    2 CBL HOBQ
CONECT      OBR    2 CBM HOBR
CONECT      OBS    2 CBN HOBS
CONECT      OBT    2 CBK  CBO
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT     HNBD    1 NBD
CONECT     HOBI    1 OBI
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HBPB    1 CBP
CONECT     HOBQ    1 OBQ
CONECT     HOBR    1 OBR
CONECT     HOBS    1 OBS
CONECT      H45    1 OBE
END   
HET    BDZ             91
HETNAM     BDZ 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-
HETNAM   2 BDZ L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4
HETNAM   3 BDZ )]-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      BDZ    C26 H45 N1 O19

RESIDUE   BE0     22
CONECT      N1     3 S1   CB1  CB2
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   N2
CONECT      O2     1 S1
CONECT      N2     3 S1   HN2 HN2A
CONECT      CB1    4 N1   CC1  HB1 HB1A
CONECT      CC1    4 CB1  CD1  HC1 HC1A
CONECT      CD1    4 CC1  CC2  HD1 HD1A
CONECT      CC2    4 CD1  CB2  HC2 HC2A
CONECT      CB2    4 N1   CC2  HB2 HB2A
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HC1    1 CC1
CONECT     HC1A    1 CC1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HC2    1 CC2
CONECT     HC2A    1 CC2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
END   
HET    BE0             22
HETNAM     BE0 piperidine-1-sulfonamide
FORMUL      BE0    C5 H12 N2 O2 S1

RESIDUE   BE1     21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N
CONECT      C3     4 C4   N    H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O2     1 C2
CONECT      N      3 C2   C3   BR
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      BR     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BE1             21
HETNAM     BE1 N-BROMOACETYL-AMINOETHYL PHOSPHATE
FORMUL      BE1    C4 H9 Br1 N1 O5 P1

RESIDUE   BE2     17
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C2  HN21 HN22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BE2             17
HETNAM     BE2 2-AMINOBENZOIC ACID
FORMUL      BE2    C7 H7 N1 O2

RESIDUE   BE3     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE3             88
HETSYN     BE3 INHIBITOR BEA403
HETNAM     BE3 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BE3 AN-2-OL]
FORMUL      BE3    C38 H38 F2 N2 O8

RESIDUE   BE4     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  F50
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  F49
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C10
CONECT      F50    1 C04
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE4             88
HETSYN     BE4 INHIBITOR BEA403
HETNAM     BE4 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE4 DROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE4 -YL]HEXANEDIAMIDE
FORMUL      BE4    C38 H36 F4 N2 O8

RESIDUE   BE5     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  F50
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  F49
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C09
CONECT      F50    1 C05
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE5             88
HETSYN     BE5 HIV-1 INHIBITOR
HETNAM     BE5 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE5 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE5 -YL]HEXANEDIAMIDE
FORMUL      BE5    C38 H36 F4 N2 O8

RESIDUE   BE6     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  F50
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F51
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F52
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  F49
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C11
CONECT      F50    1 C03
CONECT      F51    1 C06
CONECT      F52    1 C08
CONECT      H02    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BE6             88
HETSYN     BE6 HIV-1 INHIBITOR
HETNAM     BE6 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHY
HETNAM   2 BE6 DROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1
HETNAM   3 BE6 -YL]HEXANEDIAMIDE
FORMUL      BE6    C38 H36 F4 N2 O8

RESIDUE   BE7     16
CONECT      C1     3 C2   O9   O8
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   HG
CONECT      C6     3 C5   C7   H6
CONECT      O9     2 C1   HO9
CONECT      O8     1 C1
CONECT      C7     3 C2   C6   H7
CONECT      HG     2 C5   CL1
CONECT      CL1    1 HG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H7     1 C7
END   
HET    BE7             16
HETSYN     BE7 P-CHLOROMERCURIBENZOIC ACID
HETNAM     BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY
FORMUL      BE7    C7 H5 Cl1 Hg1 O2

RESIDUE   BE8     97
CONECT      C1     3 O2   N3   N16
CONECT      C6     4 C7   C8   C9   C4
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C11    4 N10  H11 H11A H11B
CONECT      O2     1 C1
CONECT      C4     4 C6   C5   N3   H4
CONECT      C15    4 S12  H15 H15A H15B
CONECT      C5     4 C4   N10  H5   H5A
CONECT      N3     3 C1   C4   HN3
CONECT      N10    3 C11  C5   S12
CONECT      S12    4 C15  N10  O13  O14
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N16    3 C1   C17 HN16
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    3 C17  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C26
CONECT      C25    4 N24  C28  H25 H25A
CONECT      C26    4 N24  C27  C32  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C25  C27  C29  H28
CONECT      C29    4 C27  C28  C30  C31
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    3 C26  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35 HN34
CONECT      C35    4 N34  B36  C37  H35
CONECT      B36    3 C35  O42  O43
CONECT      C37    4 C35  C38  H37 H37A
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38  C41  H39 H39A
CONECT      C40    4 C38  C41  H40 H40A
CONECT      C41    4 C39  C40  H41 H41A
CONECT      O42    2 B36 HO42
CONECT      O43    2 B36 HO43
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN3    1 N3
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HN34    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
END   
HET    BE8             97
HETNAM     BE8 [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dime
HETNAM   2 BE8 thyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carb
HETNAM   3 BE8 amoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.
HETNAM   4 BE8 0]hex-2-yl]carbonyl}amino)ethyl]boronic acid
FORMUL      BE8    C29 H54 B1 N5 O7 S1

RESIDUE   BE9     34
CONECT      C4     3 C5   C3   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 O7   N14  N9
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      O7     2 C4   C8
CONECT      N14    3 C8   C15  C19
CONECT      C19    4 N14  C18  H19 H19A
CONECT      C18    4 C19  O17  H18 H18A
CONECT      O17    2 C18  C16
CONECT      C16    4 C15  O17  H16 H16A
CONECT      N9     2 C8   S10
CONECT      S10    4 N9   N13  O12  O11
CONECT      N13    3 S10 HN13 HN1A
CONECT      O12    1 S10
CONECT      O11    1 S10
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H1     1 C1
END   
HET    BE9             34
HETNAM     BE9 phenyl N-sulfamoylmorpholine-4-carboximidoate
FORMUL      BE9    C11 H15 N3 O4 S1

RESIDUE   BEA     21
CONECT      C1     3 C2   C3   C8
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   S
CONECT      C7     3 N1   N3   S
CONECT      C8     3 C1   C6   N1
CONECT      C9     3 N1   N2   H9
CONECT      N1     3 C7   C8   C9
CONECT      N2     2 C9   N3
CONECT      N3     3 C7   N2   HN3
CONECT      S      2 C6   C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      HN3    1 N3
END   
HET    BEA             21
HETSYN     BEA TRICYCLAZOLE
HETNAM     BEA 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE
FORMUL      BEA    C9 H8 N3 S1 1+

RESIDUE   BEB     88
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C49  H41
CONECT      C42    3 C41  C47  C43
CONECT      C47    3 C42  C46  C48
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C49    4 C41  O50  C48  H49
CONECT      O50    2 C49  H50
CONECT      C46    3 C47  C45  H46
CONECT      C48    4 C47  C49 H481 H482
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H49    1 C49
CONECT      H50    1 O50
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BEB             88
HETSYN     BEB INHIBITOR BEA369
HETNAM     BEB N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
FORMUL      BEB    C38 H40 N2 O8

RESIDUE   BEC     89
CONECT      C23    3 C24  C28  C22
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C9
CONECT      C9     4 O31  C7   C10  H9
CONECT      C7     4 C9   C5   O8   H7
CONECT      C5     4 C7   C4   O6   H5
CONECT      C4     4 C5   C2   O21  H4
CONECT      C2     3 C4   O3   N1
CONECT      O3     1 C2
CONECT      N1     3 C2   C41  HN1
CONECT      O21    2 C4   C22
CONECT      C22    4 C23  O21 H221 H222
CONECT      O6     2 C5   HO6
CONECT      O8     2 C7   HO8
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      O46    1 C45
CONECT      N47    3 C45  C48  H47
CONECT      C48    4 N47 H481 H482 H483
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO6    1 O6
CONECT      HO8    1 O8
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H59    1 C59
CONECT      H60    1 O60
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H47    1 N47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    BEC             89
HETSYN     BEC INHIBITOR BEA388
HETNAM     BEC [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[D
HETNAM   2 BEC IBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE
FORMUL      BEC    C35 H43 N3 O8

RESIDUE   BED     88
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  F49
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  F50
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      O22    2 C18  C23
CONECT      C23    4 C01  O22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C45  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C47  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C47  H44
CONECT      C45    4 C39  O46  C48  H45
CONECT      O46    2 C45  H46
CONECT      C47    3 C41  C44  H47
CONECT      C48    4 C41  C45 H481 H482
CONECT      F49    1 C06
CONECT      F50    1 C08
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 O46
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BED             88
HETSYN     BED INHIBITOR BEA403
HETNAM     BED N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-IND
HETNAM   2 BED AN-2-OL]
FORMUL      BED    C38 H38 F2 N2 O8

RESIDUE   BEE    104
CONECT      C1     3 C2   C6   C31
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C48
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C52
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C1   O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      S45    2 C46  C49
CONECT      C46    3 S45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C4   C47  C49
CONECT      C49    3 S45  C48  H49
CONECT      S50    2 C51  C54
CONECT      C51    3 S50  C52  H51
CONECT      C52    3 C10  C51  C53
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 S50  C53  H54
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    BEE            104
HETSYN     BEE INHIBITOR BEA409
HETNAM     BEE N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VA
HETNAM   2 BEE LYL-AMIDO-METHANE]
FORMUL      BEE    C40 H50 N4 O8 S2

RESIDUE   BEF      4
CONECT      BE     3 F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
END   
HET    BEF              4
HETNAM     BEF BERYLLIUM TRIFLUORIDE ION
FORMUL      BEF    Be1 F3 1-

RESIDUE   BEG     87
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05 H061
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C07  C11 H121
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C23    4 C01  O22 H231 H232
CONECT      O22    2 C23  C18
CONECT      C15    4 O14  C16  C25 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O24  C18 H171
CONECT      O24    2 C17 H241
CONECT      C18    4 O22  C17  C19 H181
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C38 H211
CONECT      C25    3 C15  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 H271
CONECT      C28    4 N27  C29  C34 H281
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C29  C36  C37
CONECT      C31    3 C29  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C36 H331
CONECT      C34    4 C28  O35  C37 H341
CONECT      O35    2 C34 H351
CONECT      C36    3 C30  C33 H361
CONECT      C37    4 C30  C34 H371 H372
CONECT      C38    4 N21  C39  C44 H381
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C39  C46  C47
CONECT      C41    3 C39  C42 H411
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C46 H431
CONECT      C44    4 C38  O45  C47 H441
CONECT      O45    2 C44 H451
CONECT      C46    3 C40  C43 H461
CONECT      C47    4 C40  C44 H471 H472
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H241    1 O24
CONECT     H181    1 C18
CONECT     H211    1 N21
CONECT     H271    1 N27
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 O35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 O45
CONECT     H461    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
END   
HET    BEG             87
HETSYN     BEG INHIBITOR BEA425
HETNAM     BEG 2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDR
HETNAM   2 BEG OXY-INDAN-1-YL)-AMIDE]
FORMUL      BEG    C38 H40 N2 O7

RESIDUE   BEH     83
CONECT      C01    4 O02  C03  C31 H011
CONECT      O02    2 C01 H021
CONECT      C03    4 C01  O04  C12 H031
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06 H051 H052
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C03  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 H141
CONECT      C15    4 N14  C16  C23 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C15  C22  O24 H231
CONECT      O24    2 C23 H241
CONECT      C31    4 C01  O32  C33 H311
CONECT      O32    2 C31 H321
CONECT      C33    4 C31  O34  C42 H331
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      C42    3 C33  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45 H441
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C46  C50 H511
CONECT     H011    1 C01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 O24
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
CONECT     H511    1 C51
END   
HET    BEH             83
HETSYN     BEH INHIBITOR BEA435
HETNAM     BEH 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID BENZYLAM
HETNAM   2 BEH IDE (2-HYDROXY-INDAN-1-YL)-AMIDE
FORMUL      BEH    C36 H38 N2 O7

RESIDUE   BEI     96
CONECT      C34    3 C35  C39  C33
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      C40    3 C41  C45  C30
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C30    4 C40  O29 H301 H302
CONECT      O29    2 C30  C5
CONECT      C5     4 O29  C4   C6   H5
CONECT      C4     4 C5   C3   O28  H4
CONECT      C3     4 C4   C2   O27  H3
CONECT      C2     4 C3   C1   O32  H2
CONECT      C1     3 C2   O17  N18
CONECT      O17    1 C1
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C23  H19
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C46 H221 H222
CONECT      C46    4 C22 H461 H462 H463
CONECT      C23    3 C19  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25 H261 H262 H263
CONECT      O32    2 C2   C33
CONECT      C33    4 C34  O32 H331 H332
CONECT      O27    2 C3   H27
CONECT      O28    2 C4   H28
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H8
CONECT      C9     4 N8   C10  C13  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10  C47 H121 H122
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    3 C9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15 H161 H162 H163
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H27    1 O27
CONECT      H28    1 O28
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    BEI             96
HETSYN     BEI INHIBITOR BEA322
HETNAM     BEI N,N-[2,5-O-[DIBENZYL]-GLUCARYL]-DI-[ISOLEUCYL-AMIDO-MET
HETNAM   2 BEI HANE]
FORMUL      BEI    C34 H50 N4 O8

RESIDUE   BEJ    108
CONECT      C01    3 C02  C06  C31
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C45
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  H6
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  C51
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28 H291 H292 H293
CONECT      O30    2 C18  C31
CONECT      C31    4 C01  O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43 H441 H442 H443
CONECT      C45    3 C04  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  H48
CONECT      N49    2 C48  C50
CONECT      C50    3 C45  N49  H50
CONECT      C51    3 C10  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  N55  H54
CONECT      N55    2 C54  C56
CONECT      C56    3 C51  N55  H56
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
END   
HET    BEJ            108
HETSYN     BEJ INHIBITOR BEA428
HETNAM     BEJ N,N-[2,5-O-[DI-4-PYRIDIN-3-YL-BENZYL]-GLUCARYL]-DI-[VAL
HETNAM   2 BEJ YL-AMIDO-METHANE]
FORMUL      BEJ    C42 H52 N6 O8

RESIDUE   BEK     20
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   F3   C4
CONECT      C7     3 C2   F7   C6
CONECT      F3     1 C3
CONECT      F7     1 C7
CONECT      C4     3 C3   C5   F4
CONECT      C6     3 C7   C5   F6
CONECT      C5     3 C4   C6   O5
CONECT      F4     1 C4
CONECT      F6     1 C6
CONECT      O5     2 C5   C8
CONECT      C8     4 O5   H81  H82  H83
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BEK             20
HETNAM     BEK 2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE
FORMUL      BEK    C8 H5 F4 N1 O2

RESIDUE   BEL     41
CONECT      O1     1 N1
CONECT      N1     3 O1   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   C7   C9
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   BR1  H81  H82
CONECT      BR1    1 C8
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   BR2 H101 H102
CONECT      BR2    1 C10
CONECT      C11    3 C4   O3   N3
CONECT      O3     1 C11
CONECT      N3     3 C11  C12  HN3
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  O4   C14
CONECT      O4     1 C13
CONECT      C14    3 C13  O5   H14
CONECT      O5     1 C14
CONECT      N4     3 C3   O6   O7
CONECT      O6     1 N4
CONECT      O7     1 N4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
END   
HET    BEL             41
HETNAM     BEL 2,4-DINITRO,5-[BIS(2-BROMOETHYL)AMINO]-N-(2',3'-DIOXOPR
HETNAM   2 BEL OPYL)BENZAMIDE
FORMUL      BEL    C14 H14 Br2 N4 O7

RESIDUE   BEM     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   HOA
CONECT      O6B    1 C6
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HOA    1 O6A
END   
HET    BEM             23
HETSYN     BEM (2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic
HETSYN   2 BEM  acid
HETNAM     BEM beta-D-mannuronic acid
FORMUL      BEM    C6 H10 O7

RESIDUE   BEN     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N1   N2
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    BEN             17
HETNAM     BEN BENZAMIDINE
FORMUL      BEN    C7 H8 N2

RESIDUE   BEO     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BEO             12
HETNAM     BEO BUTENOIC ACID
FORMUL      BEO    C4 H6 O2

RESIDUE   BEP     61
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   N3   H31  H32
CONECT      O1     2 C1   C4
CONECT      N2     3 C2   C8   C11
CONECT      N3     3 C3   C12  C19
CONECT      C4     4 O1   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N2   C10 H111 H112
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      C19    3 N3   C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    BEP             61
HETSYN     BEP BEPRIDIL
HETNAM     BEP 1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE
FORMUL      BEP    C24 H34 N2 O1

RESIDUE   BEQ     62
CONECT      N1     4 CB   CG   CD   C1
CONECT      CB     4 N1   HB1  HB2  HB3
CONECT      CG     4 N1   HG1  HG2  HG3
CONECT      CD     4 N1   CE   HD1  HD2
CONECT      CE     3 CD   OE1  OE2
CONECT      OE1    1 CE
CONECT      OE2    1 CE
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   HN2
CONECT      C4     3 N2   O    C5
CONECT      O      1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    BEQ             62
HETSYN     BEQ N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE, CO
HETSYN   2 BEQ COAMIDOPROPYLBETAINE
HETNAM     BEQ N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-
HETNAM   2 BEQ 1-PROPANAMINIUM INNER SALT
FORMUL      BEQ    C19 H38 N2 O3

RESIDUE   BER     43
CONECT      C1     3 C2   N1   C3
CONECT      C2     3 C1   C4   C5
CONECT      N1     3 C1   C6   C7
CONECT      C3     3 C1   C8   H31
CONECT      C4     3 C2   C9   C10
CONECT      C5     3 C2   C11  H51
CONECT      C6     3 N1   C12  H61
CONECT      C7     4 N1   C10  H71  H72
CONECT      C8     3 C3   C12  C13
CONECT      C9     3 C4   C14  H91
CONECT      C10    4 C4   C7  H101 H102
CONECT      C11    3 C5   C14  O1
CONECT      C12    3 C6   C8   C15
CONECT      C13    3 C8   C16 H131
CONECT      C14    3 C9   C11  O2
CONECT      O1     2 C11  C17
CONECT      C15    3 C12  C18  O3
CONECT      C16    3 C13  C18 H161
CONECT      O2     2 C14  C17
CONECT      C17    4 O1   O2  H171 H172
CONECT      C18    3 C15  C16  O4
CONECT      O3     2 C15  C19
CONECT      O4     2 C18  C20
CONECT      C19    4 O3  H191 H192 H193
CONECT      C20    4 O4  H201 H202 H203
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BER             43
HETNAM     BER BERBERINE
FORMUL      BER    C20 H18 N1 O4 1+

RESIDUE   BES     46
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     4 N2   C6   C2   H1
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O3   N1
CONECT      O3     1 C3
CONECT      N1     3 C3   C4   HN
CONECT      C4     4 N1   C13  C5   H4
CONECT      C13    4 C4   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C5     3 C4   O1   O4
CONECT      O1     2 C5   HO1
CONECT      O4     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N1
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO1    1 O1
END   
HET    BES             46
HETSYN     BES BESTATIN
HETNAM     BES 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PE
HETNAM   2 BES NTANOIC ACID
FORMUL      BES    C16 H24 N2 O4

RESIDUE   BET     20
CONECT      N      4 CA   C1   C2   C3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C3     4 N    H31  H32  H33
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    BET             20
HETNAM     BET TRIMETHYL GLYCINE
FORMUL      BET    C5 H12 N1 O2 1+

RESIDUE   BEU     31
CONECT      C'     4 O1'  C1  H'C1 H'C2
CONECT      O1'    2 C'   H1'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C4'  HA
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C1   C5   O4   H6
CONECT      O4     2 C6   HC
CONECT     H'C1    1 C'
CONECT     H'C2    1 C'
CONECT      H1'    1 O1'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      H4     1 C4
CONECT      HA     1 N4
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HB     1 O5
CONECT      HC     1 O4
END   
HET    BEU             31
HETSYN     BEU 2-ACETYLAMINO-2-DEOXY-1-EPIVALIENAMINE
HETNAM     BEU N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL
HETNAM   2 BEU )CYCLOHEX-3-EN-1-YL]ACETAMIDE
FORMUL      BEU    C9 H16 N2 O4

RESIDUE   BEV     17
CONECT      N1     3 S2   HN1 HN1A
CONECT      C6     3 N5   N7   S10
CONECT      C8     4 N7   C9   H8   H8A
CONECT      S2     4 N1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     2 C6   S2
CONECT      N7     3 C6   C8   HN7
CONECT      C9     4 C8   S10  H9   H9A
CONECT      S10    2 C6   C9
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    BEV             17
HETNAM     BEV N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfamide
FORMUL      BEV    C3 H7 N3 O2 S2

RESIDUE   BEW     14
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      N2     3 O8   C3   C1
CONECT      O8     2 N2   HO8
CONECT      C3     3 C4   N2   H3
CONECT      C1     3 C6   N2   S7
CONECT      S7     2 C1   HS7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      HS7    1 S7
END   
HET    BEW             14
HETNAM     BEW 1-hydroxy-2-sulfanylpyridinium
FORMUL      BEW    C5 H6 N1 O1 S1 1+

RESIDUE   BEX     43
CONECT      C4     3 C5   N11  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   O9
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      O7     2 C8   C1
CONECT      C1     3 C6   O7   C2
CONECT      O9     2 C6   C10
CONECT      N11    3 C4   C12 HN11
CONECT      C12    4 N11  N13  O18  H12
CONECT      N13    3 C12  S14 HN13
CONECT      S14    4 N13  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      O18    2 C12  C19
CONECT      C19    3 C20  C24  O18
CONECT      C23    3 C22  C24  H23
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H23    1 C23
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    BEX             43
HETNAM     BEX N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulf
HETNAM   2 BEX amide
FORMUL      BEX    C15 H19 N3 O5 S1

RESIDUE   BEY     49
CONECT      O3     2 P    H23
CONECT      P      4 O3   O4   C19  C17
CONECT      O4     1 P
CONECT      C19    4 P    C18  N    H19
CONECT      C18    4 C19  C15  H18 H18A
CONECT      C15    4 C18  C16  H15 H15A
CONECT      C16    3 C15  C10  C13
CONECT      C10    3 C16  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C16  C14  H13
CONECT      N      3 C19  HN   HNA
CONECT      C17    4 P    C8   H17 H17A
CONECT      C8     4 C17  C9   C7   H8
CONECT      C9     3 C8   O2   O1
CONECT      O2     1 C9
CONECT      O1     2 C9   H24
CONECT      C7     4 C8   C1   H7   H7A
CONECT      C1     3 C7   C2   C5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C1   C6   H5
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
xxCONECT      H23    1 O3
CONECT      H24    1 O1
END   
HET    BEY             49
HETNAM     BEY (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosp
HETNAM   2 BEY horyl]-2-benzylpropanoic acid
FORMUL      BEY    C19 H24 N1 O4 P1

RESIDUE   BEZ     15
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BEZ             15
HETNAM     BEZ BENZOIC ACID
FORMUL      BEZ    C7 H6 O2

RESIDUE   BF0     65
CONECT      CBF    4 CBG  CBE  H1   H2
CONECT      CBG    4 CBF  CBE  H3   H4
CONECT      CBE    4 CBF  CBG  CBD  H5
CONECT      CBD    4 CBE  NAJ  H6   H7
CONECT      NAJ    3 CBD  CAK  CAI
CONECT      CAK    4 NAJ  CAL  H9   H10
CONECT      CAL    4 CAK  CAM  H11  H12
CONECT      CAM    4 CAL  CBC  CAN  CAR
CONECT      CBC    3 CAM  CAB  CAG
CONECT      CAN    4 CAM  OAA  CAO  H13
CONECT      OAA    2 CAN  CAB
CONECT      CAB    3 CBC  OAA  CAC
CONECT      CAC    3 CAB  OAD  CAE
CONECT      OAD    2 CAC  H14
CONECT      CAE    3 CAC  CAF  H15
CONECT      CAF    3 CAE  CAG  H16
CONECT      CAG    3 CBC  CAF  CAH
CONECT      CAH    4 CAG  CAI  H17  H18
CONECT      CAI    4 NAJ  CAH  CAR  H19
CONECT      CAR    4 CAM  CAI  OAS  CAQ
CONECT      OAS    2 CAR  H20
CONECT      CAQ    4 CAR  CAP  H21  H22
CONECT      CAP    4 CAQ  CAO  H23  H24
CONECT      CAO    4 CAN  CAP  NAT  H25
CONECT      NAT    3 CAO  CAU  H26
CONECT      CAU    3 NAT  OAV  CAW
CONECT      OAV    1 CAU
CONECT      CAW    4 CAU  CAX  H27  H28
CONECT      CAX    4 CAW  CAY  H29  H30
CONECT      CAY    3 CAX  OAZ  OBA
CONECT      OAZ    1 CAY
CONECT      OBA    2 CAY  CBB
CONECT      CBB    4 OBA  H31  H32  H33
CONECT      H1     1 CBF
CONECT      H2     1 CBF
CONECT      H3     1 CBG
CONECT      H4     1 CBG
CONECT      H5     1 CBE
CONECT      H6     1 CBD
CONECT      H7     1 CBD
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAN
CONECT      H14    1 OAD
CONECT      H15    1 CAE
CONECT      H16    1 CAF
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAI
CONECT      H20    1 OAS
CONECT      H21    1 CAQ
CONECT      H22    1 CAQ
CONECT      H23    1 CAP
CONECT      H24    1 CAP
CONECT      H25    1 CAO
CONECT      H26    1 NAT
CONECT      H27    1 CAW
CONECT      H28    1 CAW
CONECT      H29    1 CAX
CONECT      H30    1 CAX
CONECT      H31    1 CBB
CONECT      H32    1 CBB
CONECT      H33    1 CBB
END   
HET    BF0             65
HETSYN     BF0 beta-funaltrexamine, bound form
HETNAM     BF0 methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-d
HETNAM   2 BF0 ihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate
FORMUL      BF0    C25 H32 N2 O6

RESIDUE   BF2      3
CONECT      BE     2 F1   F2
CONECT      F1     1 BE
CONECT      F2     1 BE
END   
HET    BF2              3
HETNAM     BF2 BERYLLIUM DIFLUORIDE
FORMUL      BF2    Be1 F2

RESIDUE   BF3     31
CONECT      OAA    1 CAR
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAN HOAD
CONECT      FAE    1 CAP
CONECT      CLA    1 CAO
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAG  CAQ  HAJ
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAL    4 CAQ  NAV  HAL HALA
CONECT      CAM    3 OAC  CAI  CAN
CONECT      CAN    3 OAD  CAM  CAU
CONECT      CAO    3 CLA  CAH  CAP
CONECT      CAP    3 FAE  CAO  CAQ
CONECT      CAQ    3 CAJ  CAL  CAP
CONECT      CAR    3 OAA  CAT  NAV
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAK  CAR  CAU
CONECT      CAU    3 CAN  CAS  CAT
CONECT      NAV    3 CAL  CAR  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    BF3             31
HETNAM     BF3 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-
HETNAM   2 BF3 1,3(2H)-dione
FORMUL      BF3    C15 H9 Cl1 F1 N1 O4

RESIDUE   BF4      5
CONECT      BE     4 F1   F2   F3   F4
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      F4     1 BE
END   
HET    BF4              5
HETNAM     BF4 BERYLLIUM TETRAFLUORIDE ION
FORMUL      BF4    Be1 F4 2-

RESIDUE   BF5     46
CONECT      C1     3 F1   C2   C4
CONECT      F1     1 C1
CONECT      N1     3 C2   C13  C16
CONECT      O1     2 C3   C5
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 C6   C9   C10
CONECT      O2     2 C12  HO2
CONECT      C3     3 O1   C2   C9
CONECT      N3     3 N4   C14  C15
CONECT      O3     1 C17
CONECT      C4     4 C1   C8   H4   H4A
CONECT      N4     3 N3   HN4 HN4A
CONECT      O4     1 C17
CONECT      C5     4 O1   C6   H5   H5A
CONECT      C6     4 N2   C5   C7   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C4   C9   C12
CONECT      C9     3 N2   C3   C8
CONECT      C10    3 N2   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 O2   C8   C11
CONECT      C13    4 N1   C14  H13 H13A
CONECT      C14    4 N3   C13  H14 H14A
CONECT      C15    4 N3   C16  H15 H15A
CONECT      C16    4 N1   C15  H16 H16A
CONECT      C17    3 O3   O4   C11
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    BF5             46
HETNAM     BF5 (3S)-10-(4-AMINOPIPERAZIN-1-YL)-9-FLUORO-7-HYDROXY-3-ME
HETNAM   2 BF5 THYL-2,3-DIHYDRO-8H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-C
HETNAM   3 BF5 ARBOXYLATE
FORMUL      BF5    C17 H20 F1 N4 O4

RESIDUE   BFA     40
CONECT      BR     1 C5
CONECT      C4     3 C3   C12  CD1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      N9     2 C11  C13
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 BR   C6   C14
CONECT      C12    3 C4   C11  N10
CONECT      C11    3 C1   N9   C12
CONECT      C13    3 N9   C8   C14
CONECT      C14    3 C5   C13  N10
CONECT      N10    2 C12  C14
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HN1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    BFA             40
HETNAM     BFA 9-BROMO-PHENAZINE-1-CARBOXYLIC ACID (2-DIMETHYLAMINO-ET
HETNAM   2 BFA HYL)-AMIDE
FORMUL      BFA    C17 H17 Br1 N4 O1

RESIDUE   BFB     40
CONECT      OAE    1 CAU
CONECT      CAU    3 OAE  NAA  CAZ
CONECT      NAA    3 CAU HAA1 HAA2
CONECT      CAZ    4 CAU  CAO  NAS  HAZ
CONECT      CAO    4 CAZ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAR HAN1 HAN2
CONECT      NAR    3 CAN  CAV HNAR
CONECT      CAV    3 NAR  CAP  NAC
CONECT      CAP    4 CAV HAP1 HAP2 HAP3
CONECT      NAC    2 CAV HNAC
CONECT      NAS    3 CAZ  CAW HNAS
CONECT      CAW    3 NAS  OAF  CAX
CONECT      OAF    1 CAW
CONECT      CAX    3 CAW  CAK  CAL
CONECT      CAK    3 CAX  CAI  HAK
CONECT      CAL    3 CAX  CAJ  HAL
CONECT      CAJ    3 CAL  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAK  CAH  HAI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAZ    1 CAZ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HNAR    1 NAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     HNAC    1 NAC
CONECT     HNAS    1 NAS
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BFB             40
HETSYN     BFB (S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITH
HETSYN   2 BFB INE AMIDE
HETNAM     BFB N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BE
HETNAM   2 BFB NZAMIDE
FORMUL      BFB    C14 H20 N4 O2

RESIDUE   BFC     44
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   OB   CC   HB
CONECT      OB     2 CB   HOB
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   HM1  HM2  HM3
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    BFC             44
HETNAM     BFC (R)-3-HYDROXYTETRADECANAL
FORMUL      BFC    C14 H28 O2

RESIDUE   BFD     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   BE
CONECT      OD2    1 CG
CONECT      OXT    2 C    HXT
CONECT      BE     4 OD1  F1   F2   F3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    BFD             19
HETNAM     BFD ASPARTATE BERYLLIUM TRIFLUORIDE
FORMUL      BFD    C4 H6 Be1 F3 N1 O4 2-

RESIDUE   BFE     23
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   N9   O8
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      N9     3 C7   C10  HN9
CONECT      C11    4 C10  S12  H11 H11A
CONECT      S12    2 C11 HS12
CONECT      O8     1 C7
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HS12    1 S12
CONECT      H1     1 C1
END   
HET    BFE             23
HETNAM     BFE N-(2-sulfanylethyl)benzamide
FORMUL      BFE    C9 H11 N1 O1 S1

RESIDUE   BFF     56
CONECT      NAA    3 CAW HNAA HNAB
CONECT      OAB    1 CAW
CONECT      OAC    1 CAX
CONECT      FAD    1 CAZ
CONECT      FAE    1 CBA
CONECT     BRAF    1 CAY
CONECT      CAG    3 CAY  CAZ  HAG
CONECT      CAH    3 CAY  CBA  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAK    4 CAL  CAO  HAK HAKA
CONECT      CAL    4 CAK  CAP  HAL HALA
CONECT      CAM    4 CAI  NAS  HAM HAMA
CONECT      CAN    4 CAJ  NBF  HAN HANA
CONECT      CAO    4 CAK  NBF  HAO HAOA
CONECT      CAP    4 CAL  NBF  HAP HAPA
CONECT      CAQ    4 OAU  CBC  HAQ HAQA
CONECT      NAR    2 SAV  CBB
CONECT      NAS    3 CAM  CAX HNAS
CONECT      NAT    3 CAX  CBD HNAT
CONECT      OAU    2 CAQ  CBB
CONECT      SAV    2 NAR  CBD
CONECT      CAW    3 NAA  OAB  CBE
CONECT      CAX    3 OAC  NAS  NAT
CONECT      CAY    3BRAF  CAG  CAH
CONECT      CAZ    3 FAD  CAG  CBC
CONECT      CBA    3 FAE  CAH  CBC
CONECT      CBB    3 NAR  OAU  CBE
CONECT      CBC    3 CAQ  CAZ  CBA
CONECT      CBD    3 NAT  SAV  CBE
CONECT      CBE    3 CAW  CBB  CBD
CONECT      NBF    3 CAN  CAO  CAP
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    BFF             56
HETSYN     BFF 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1
HETSYN   2 BFF -yl)butyl)ureido)isothiazole-4-carboxamide
HETNAM     BFF 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1
HETNAM   2 BFF -ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
FORMUL      BFF    C20 H24 Br1 F2 N5 O3 S1

RESIDUE   BFG     39
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C4   C8   C14  H7
CONECT      C8     3 C7   C13  C9
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C14  N17  O16
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C14    4 C7   C15  H14 H14A
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19 HS20
CONECT      O16    1 C15
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C8   C10  H9
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS20    1 S20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
END   
HET    BFG             39
HETNAM     BFG 3,3-diphenyl-N-(2-sulfanylethyl)propanamide
FORMUL      BFG    C17 H19 N1 O1 S1

RESIDUE   BFH     31
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   N5   H4   H4A
CONECT      N5     3 C4   C6   C17
CONECT      C6     3 N5   C7   C18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 N5   C8   C16
CONECT      C18    3 C6   O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO20    1 O20
END   
HET    BFH             31
HETNAM     BFH 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid
FORMUL      BFH    C15 H11 N1 O4

RESIDUE   BFI     39
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   C8
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      C8     4 C4   C18  C22  C39
CONECT      F9     1 C5
CONECT      C11    3 C7   O16  N17
CONECT      O13    1 C22
CONECT      N14    3 C21  C39  H14
CONECT      O15    1 C21
CONECT      O16    1 C11
CONECT      N17    3 C11  C22  C23
CONECT      C18    4 C8   C21 H181 H182
CONECT      C21    3 N14  O15  C18
CONECT      C22    3 C8   O13  N17
CONECT      C23    4 N17  C25 H231 H232
CONECT      C25    3 C23  C28  C29
CONECT      C27    3 C30  C31 BR36
CONECT      C28    3 C25  C31  H28
CONECT      C29    3 C25  C30  F33
CONECT      C30    3 C27  C29  H30
CONECT      C31    3 C27  C28  H31
CONECT      F33    1 C29
CONECT     BR36    1 C27
CONECT      O37    1 C39
CONECT      C39    3 C8   N14  O37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    BFI             39
HETSYN     BFI MINALRESTAT
HETNAM     BFI 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINO
HETNAM   2 BFI LINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE
FORMUL      BFI    C19 H11 Br1 F2 N2 O4

RESIDUE   BFL     31
CONECT      C1     3 C8   C12  H1
CONECT      C2     3 C3   C15  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     4 C6   C7   C9   H5
CONECT      C6     3 C5   O1   O2
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C4   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C2   C14  H15
CONECT      O1     2 C6   HO1
CONECT      O2     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO1    1 O1
END   
HET    BFL             31
HETNAM     BFL 2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
FORMUL      BFL    C15 H14 O2

RESIDUE   BFM     15
CONECT      O01    2 C02  H1
CONECT      C02    4 O01  C03  C06  C10
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H2
CONECT      O05    1 C03
CONECT      C06    4 C02  F07  F08  F09
CONECT      F07    1 C06
CONECT      F08    1 C06
CONECT      F09    1 C06
CONECT      C10    4 C02  F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      H1     1 O01
CONECT      H2     1 O04
END   
HET    BFM             15
HETNAM     BFM 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic 
HETNAM   2 BFM acid
FORMUL      BFM    C4 H2 F6 O3

RESIDUE   BFN     53
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1A  O1B
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   N9   H9   H9A
CONECT      N9     3 C9   C12  HN9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 N9   O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO1A    1 O1A
END   
HET    BFN             53
HETNAM     BFN 5-(acetylamino)-9-(benzoylamino)-3,5,9-trideoxy-3-fluor
HETNAM   2 BFN o-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
FORMUL      BFN    C18 H23 F1 N2 O9

RESIDUE   BFO     89
CONECT      C1     3 C2   C46  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C40
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 N13  C15  C25  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C14  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  O32  C33  H31
CONECT      O32    2 C31 HO32
CONECT      C33    4 C31  C34  C38  H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      C38    3 C33  O39  H38
CONECT      O39    1 C38
CONECT      C40    3 C3   C41  H40
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C1   C41  C45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT      H31    1 C31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    BFO             89
HETNAM     BFO benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~
HETNAM   2 BFO 5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-o
HETNAM   3 BFO rnithinate
FORMUL      BFO    C35 H43 N3 O8

RESIDUE   BFP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    BFP             34
HETNAM     BFP BETA FRUCTOSE 1,6-DIPHOSPHATE
FORMUL      BFP    C6 H14 O12 P2

RESIDUE   BFQ     42
CONECT      P1     4 O2   O3   O5   C7
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 P1
CONECT      C7     4 P1   P8   O14  C16
CONECT      P8     4 C7   O9   O10  O12
CONECT      O9     1 P8
CONECT      O10    2 P8  HO10
CONECT      O12    2 P8  HO12
CONECT      O14    2 C7  HO14
CONECT      C16    4 C7   C19 H161 H162
CONECT      C19    4 C16  N22 H191 H192
CONECT      N22    3 C19  C23  C39
CONECT      C23    4 N22  C26 H231 H232
CONECT      C26    4 C23  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    4 C29  C35 H321 H322
CONECT      C35    4 C32 H351 H352 H353
CONECT      C39    4 N22 H391 H392 H393
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT     HO10    1 O10
xxCONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    BFQ             42
HETSYN     BFQ [1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-
HETSYN   2 BFQ PHOSPHONIC ACID
HETNAM     BFQ IBANDRONATE
FORMUL      BFQ    C9 H23 N1 O7 P2

RESIDUE   BFS     33
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   N    O
CONECT      CE1    4 CE2  C1'  N    HE1
CONECT      CE2    4 CE1 HE21 HE22 HE23
CONECT      C1'    3 CE1  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  BR4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C    CE1  HN
CONECT      O      1 C
CONECT      O2     2 C2   HO2
CONECT      F5     1 C5
CONECT      BR4    1 C4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HE1    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BFS             33
HETNAM     BFS N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
FORMUL      BFS    C15 H13 Br1 F1 N1 O2

RESIDUE   BFT     56
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3     3 C2   C4   C7A
CONECT      C2     3 N3   O5   H2
CONECT      S1     2 C5   CB1
CONECT      C5     4 S1   C4   C6   H5
CONECT      C4     4 N3   C5   CM4  H4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O5     1 C2
CONECT      CB1    3 S1   OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
END   
HET    BFT             56
HETSYN     BFT BENFOTIAMINE
HETNAM     BFT S-BENZOYLTHIAMINE O-MONOPHOSPHATE
FORMUL      BFT    C19 H25 N4 O6 P1 S1

RESIDUE   BFU     43
CONECT      BR     1 C2
CONECT      C2     3 BR   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C12  C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  F    C18
CONECT      F      1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21  H22
CONECT      C23    3 C20  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    BFU             43
HETSYN     BFU MSC204
HETNAM     BFU 1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PRO
HETNAM   2 BFU PIONYL-PHENYL)-CYCLOPROPYL]-UREA
FORMUL      BFU    C18 H17 Br1 F1 N3 O3

RESIDUE   BFX     69
CONECT      BR1    1 C2
CONECT      C2     3 BR1  C3   C4
CONECT      C3     3 C2   O5   C6
CONECT      C4     3 C2   C7   H4
CONECT      O5     2 C3   C8
CONECT      C6     3 C3   C9   H6
CONECT      C7     3 C4   C9   H7
CONECT      C8     4 O5   C10  H8   H8A
CONECT      C9     3 C6   C7   F11
CONECT      C10    4 C8   C12  H10 H10A
CONECT      F11    1 C9
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  C19
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C19  C22  C23
CONECT      C21    4 C19  C24  H21 H21A
CONECT      C22    3 C20  O25  N26
CONECT      C23    4 C20  N27  H23 H23A
CONECT      C24    4 C21  N27  H24 H24A
CONECT      O25    1 C22
CONECT      N26    3 C22  C28  C29
CONECT      N27    3 C23  C24 HN27
CONECT      C28    4 N26  C30  C31  H28
CONECT      C29    4 N26  C32  H29 H29A
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C28  C30  H31 H31A
CONECT      C32    3 C29  C33  C34
CONECT      C33    3 C32 CL35  C36
CONECT      C34    3 C32  C37  H34
CONECT     CL35    1 C33
CONECT      C36    3 C33  C38  H36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C36  C37  H38
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    BFX             69
HETNAM     BFX 4-{4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl}-N-(2-ch
HETNAM   2 BFX lorobenzyl)-N-cyclopropyl-1,2,5,6-tetrahydropyridine-3-
HETNAM   3 BFX carboxamide
FORMUL      BFX    C31 H31 Br1 Cl1 F1 N2 O2

RESIDUE   BFZ     50
CONECT      CAT    4 CAS HAT1 HAT2 HAT3
CONECT      CAS    4 CAT  NAR HAS1 HAS2
CONECT      NAR    3 CAS  CAW  CAQ
CONECT      CAW    4 NAR  CAX HAW1 HAW2
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAQ    4 NAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  NAO HAP1 HAP2
CONECT      NAO    3 CAP  C    CAN
CONECT      C      3 NAO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N   HA1C HA2C
CONECT      N      2 CA   CAF
CONECT      CAN    3 NAO  CAV  CAM
CONECT      CAV    3 CAN  CAZ  HAV
CONECT      CAZ    3 CAV  CAY  HAZ
CONECT      CAY    3 CAZ  BR   CAU
CONECT      BR     1 CAY
CONECT      CAU    3 CAY  CAM  HAU
CONECT      CAM    3 CAN  CAU  CAF
CONECT      CAF    3 N    CAM  CAE
CONECT      CAE    3 CAF  CAL  CAD
CONECT      CAL    3 CAE  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAC  HAJ
CONECT      CAC    3 CAJ  CAD  HAC
CONECT      CAD    3 CAE  CAC  FAA
CONECT      FAA    1 CAD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HAV    1 CAV
CONECT      HAZ    1 CAZ
CONECT      HAU    1 CAU
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
END   
HET    BFZ             50
HETSYN     BFZ BROMOFLURAZEPAM
HETNAM     BFZ 7-BROMO-1-[2-(DIETHYLAMINO)ETHYL]-5-(2-FLUOROPHENYL)-1,
HETNAM   2 BFZ 3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE
FORMUL      BFZ    C21 H23 Br1 F1 N3 O1

RESIDUE   BG1     41
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N1   H4
CONECT      C5     3 OG   C4   O1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N2   H71  H72  H73
CONECT      N1     3 C4   C6   S
CONECT      N2     3 C7   S    HN2
CONECT      O1     1 C5
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      S      4 N1   N2   O2   O3
CONECT      OXT    2 C   HOXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN2    1 N2
CONECT     HOXT    1 OXT
END   
HET    BG1             41
HETNAM     BG1 O-[(2S)-2-{methyl[(methylamino)sulfonyl]amino}pentanoyl
HETNAM   2 BG1 ]-L-serine
FORMUL      BG1    C10 H21 N3 O6 S1

RESIDUE   BG2     33
CONECT      BR     1 C8
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 BR   N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    BG2             33
HETNAM     BG2 8-bromoguanosine
FORMUL      BG2    C10 H12 Br1 N5 O5

RESIDUE   BG3     24
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   S1   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      S1     4 C5   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   HO4
CONECT      O5     2 C1   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BG3             24
HETNAM     BG3 3-METHYL-5-SULFO-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG3    C6 H11 N1 O5 S1

RESIDUE   BG4     26
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   C7
CONECT      O2     2 N2   HO2
CONECT      C7     4 N2   H71  H72  H73
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    BG4             26
HETNAM     BG4 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXY
HETNAM   2 BG4 LIC ACID
FORMUL      BG4    C7 H14 N2 O3

RESIDUE   BG5     23
CONECT      C1     3 C2   O1   O3
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   N2   H5
CONECT      C6     4 C3   H61  H62  H63
CONECT      N1     3 C2   C5   HN1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C5   O2   HN2
CONECT      O2     2 N2   HO2
CONECT      O3     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
END   
HET    BG5             23
HETNAM     BG5 5-HYDROXYAMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      BG5    C6 H12 N2 O3

RESIDUE   BG6     29
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C3     4 C2   C4   O3   HC3
CONECT      O2     2 C2   HO2
CONECT      C4     4 C3   C5   O4   HC4
CONECT      O3     2 C3   HO3
CONECT      C5     4 O5   C4   C6   HC5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   H1O1
CONECT      O2P    2 P   H2O2
CONECT      O3P    1 P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HO2    1 O2
CONECT      HC4    1 C4
CONECT      HO3    1 O3
CONECT      HC5    1 C5
CONECT      HO4    1 O4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT     H1O1    1 O1P
xxCONECT     H2O2    1 O2P
END   
HET    BG6             29
HETNAM     BG6 BETA-D-GLUCOSE-6-PHOSPHATE
FORMUL      BG6    C6 H13 O9 P1

RESIDUE   BGC     24
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      HB     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    BGC             24
HETNAM     BGC BETA-D-GLUCOSE
FORMUL      BGC    C6 H12 O6

RESIDUE   BGD     88
CONECT      C1     3 O2   C17  N18
CONECT      O2     1 C1
CONECT      C3     4 C4   C17  H31  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     3 C4   O6   O7
CONECT      O6     1 C5
CONECT      O7     2 C5   H7
CONECT      C8     3 O9   C10  N16
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C8   C17  H16
CONECT      C17    4 C1   C3   N16  H17
CONECT      N18    3 C1   C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N36
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  C29
CONECT      C29    4 C28  F30  F31  P32
CONECT      F30    1 C29
CONECT      F31    1 C29
CONECT      P32    4 C29  O33  O34  O35
CONECT      O33    1 P32
CONECT      O34    2 P32  H34
CONECT      O35    2 P32  H35
CONECT      N36    3 C20  C37  H36
CONECT      C37    4 N36  C38  C52  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C44  H41
CONECT      C42    3 C39  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C41  C43  C45
CONECT      C45    4 C44  F46  F47  P48
CONECT      F46    1 C45
CONECT      F47    1 C45
CONECT      P48    4 C45  O49  O50  O51
CONECT      O49    1 P48
CONECT      O50    2 P48  H50
CONECT      O51    2 P48  H51
CONECT      C52    3 C37  O53  N54
CONECT      O53    1 C52
CONECT      N54    3 C52 H541 H542
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H7     1 O7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT      H34    1 O34
xxCONECT      H35    1 O35
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
xxCONECT      H50    1 O50
xxCONECT      H51    1 O51
CONECT     H541    1 N54
CONECT     H542    1 N54
END   
HET    BGD             88
HETSYN     BGD 4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHO
HETSYN   2 BGD NO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSP
HETSYN   3 BGD HONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
HETNAM     BGD N-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PH
HETNAM   2 BGD ENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALAN
HETNAM   3 BGD INEAMIDE
FORMUL      BGD    C32 H34 F4 N4 O12 P2

RESIDUE   BGF     41
CONECT      CA     3 CB   O1   C1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
END   
HET    BGF             41
HETNAM     BGF 2,5-BIS(4-GUANYLPHENYL)FURAN
FORMUL      BGF    C18 H18 N4 O1 2+

RESIDUE   BGG     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O12  H71  H72
CONECT      O12    2 C7   C14
CONECT      C14    3 O12  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 O16
END   
HET    BGG             19
HETNAM     BGG CARBONIC ACID MONOBENZYL ESTER
FORMUL      BGG    C8 H8 O3

RESIDUE   BGL     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C1'
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BGL             48
HETNAM     BGL B-2-OCTYLGLUCOSIDE
FORMUL      BGL    C14 H28 O6

RESIDUE   BGM     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   BR
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      BR     1 C8
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BGM             37
HETNAM     BGM 8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      BGM    C10 H13 Br1 N5 O7 P1

RESIDUE   BGN     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BGN             36
HETSYN     BGN N-BUTANOYL-GLUCOSAMINE
HETNAM     BGN N-BUTANOYL-2-AMINO-2-DEOXY-GLUCOPYRANOSIDE
FORMUL      BGN    C10 H19 N1 O6

RESIDUE   BGO     60
CONECT      C'     3 C1'  O1'  O3'
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    3 C'   C2'  C6'
CONECT      O1'    1 C'
CONECT      O1A    1 PA
CONECT      C1B    4 N9   C2B  O4'  H1B
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    1 PB
CONECT      C3'    3 C2'  C4'  H3'
CONECT      O3'    2 C'   C3B
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3B    2 PB  HO3B
CONECT      C4'    3 C3'  C5'  H4'
CONECT      O4'    2 C1B  C4B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 C4B  O5'  H5B H5BA
CONECT      C6'    3 C1'  C5'  H6'
CONECT      CM'    4 N2'  HM' HM'A HM'B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1B    1 C1B
xxCONECT     HO1B    1 O1B
CONECT     HN2'    1 N2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT      H3'    1 C3'
CONECT      H3B    1 C3B
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT      HM'    1 CM'
CONECT     HM'A    1 CM'
CONECT     HM'B    1 CM'
END   
HET    BGO             60
HETNAM     BGO 3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate
FORMUL      BGO    C18 H22 N6 O12 P2

RESIDUE   BGP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    BGP             29
HETNAM     BGP BETA-GALACTOSE-6-PHOSPHATE
FORMUL      BGP    C6 H13 O9 P1

RESIDUE   BGR     39
CONECT      P      4 BP   O5'  OP1  OP2
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      BP     4 P   H1BP H2BP H3BP
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H15
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H1BP    1 BP
CONECT     H2BP    1 BP
CONECT     H3BP    1 BP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H15    1 O3'
xxCONECT      H16    1 OP2
END   
HET    BGR             39
HETNAM     BGR [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy
HETNAM   2 BGR -oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
FORMUL      BGR    C10 H16 B1 N5 O6 P1 1-

RESIDUE   BGS     32
CONECT      C2'    4 S1   CS  H2'1 H2'2
CONECT      O2'    1 S1
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C2     4 C1   O2   C3   H2
CONECT      C4     4 C5   C3   O4   H4
CONECT      C1     4 C2   S1   O5   H1
CONECT      S1     4 C2'  O2'  C1   O1'
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   HO6
CONECT      CS     4 C2'  HS1  HS2  HS3
CONECT      O1'    1 S1
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    BGS             32
HETNAM     BGS BETA-D-GLUCOPYRANOSYLSULFONYLETHANE
FORMUL      BGS    C8 H16 O7 S1

RESIDUE   BGT     32
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      CT     4 C1   C2   C3   OXT
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 CT   C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    BGT             32
HETSYN     BGT GLUTAMINE T-BUTYL ESTER
HETNAM     BGT TERT-BUTYL D-ALPHA-GLUTAMINATE
FORMUL      BGT    C9 H18 N2 O3

RESIDUE   BGU     24
CONECT      N2     3 C3   C1   HN2
CONECT      C3     3 N2   C7   C4
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    3 C8   C15  N13
CONECT      C15    3 C14  C4   H15
CONECT      C4     3 C3   C15  N5
CONECT      N5     2 C4   C1
CONECT      C1     3 N2   N5   N6
CONECT      N6     3 C1  HN61 HN62
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N16  N11
CONECT      N16    3 C12 H161 H162
CONECT      N11    3 C12  C9  HN11
CONECT      C9     3 C8   N11  O10
CONECT      O10    1 C9
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     HN11    1 N11
END   
HET    BGU             24
HETSYN     BGU 2-Amino-lin-Benzogunaine
HETNAM     BGU 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-o
HETNAM   2 BGU ne
FORMUL      BGU    C9 H8 N6 O1

RESIDUE   BGV     42
CONECT      CAA    3 CAN  HAA HAAA
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAQ  HAC HACA HACB
CONECT      CAD    4 CAV  HAD HADA HADB
CONECT      OAE    1 CAM
CONECT      OAF    1 CAO
CONECT      OAG    1 CAP
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAI    3 CAH  CAS  HAI
CONECT      CAJ    4 CAQ  CAR  HAJ HAJA
CONECT      OAK    2 CAM  CAT
CONECT      OAL    2 CAP  CAR
CONECT      CAM    3 CAB  OAE  OAK
CONECT      CAN    3 CAA  CAP  CAU
CONECT      CAO    3 OAF  CAH  CAV
CONECT      CAP    3 OAG  OAL  CAN
CONECT      CAQ    4 CAC  CAJ  CAS  HAQ
CONECT      CAR    4 CAJ  OAL  CAU  HAR
CONECT      CAS    4 CAI  CAQ  CAV  HAS
CONECT      CAT    4 OAK  CAU  CAV  HAT
CONECT      CAU    4 CAN  CAR  CAT  HAU
CONECT      CAV    4 CAD  CAO  CAS  CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
END   
HET    BGV             42
HETSYN     BGV bigelovin
HETNAM     BGV (3aR,4S,4aR,7aR,8R,9aS)-4a,8-dimethyl-3-methylidene-2,5
HETNAM   2 BGV -dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]f
HETNAM   3 BGV uran-4-yl acetate
FORMUL      BGV    C17 H20 O5

RESIDUE   BGX     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4   C6   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N1   HC5
CONECT      C6     4 C3  HC61 HC62 HC63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HN1    1 N1
CONECT      HO2    1 O2
END   
HET    BGX             18
HETNAM     BGX 4-METHYL-PYRROLINE-5-CARBOXYLIC ACID
FORMUL      BGX    C6 H9 N1 O2

RESIDUE   BH0     73
CONECT      C1     4 C2   C9   N3   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   H55
CONECT      C6     3 C5   C7   H66
CONECT      C7     3 C6   C8   H77
CONECT      C8     3 C3   C7   H88
CONECT      C9     4 C1   O1   C10  H99
CONECT      O1     2 C9   HO3
CONECT      C10    4 C9   N1  H101 H102
CONECT      N1     3 C10  S1   N2
CONECT      S1     4 N1   O2   C12  O8
CONECT      O2     1 S1
CONECT      N2     3 N1   C11  C15
CONECT      N3     3 C1   C11  C14
CONECT      C11    3 N2   N3   O3
CONECT      O3     1 C11
CONECT      C14    4 N3   C22 H141 H142
CONECT      C15    4 N2   C28 H151 H152
CONECT      C12    3 S1   C31  C32
CONECT      C17    3 C18  C22 H117
CONECT      C18    3 C17  C19 H118
CONECT      C19    3 C18  C20  O4
CONECT      C20    3 C19  C21 H220
CONECT      C21    3 C20  C22 H221
CONECT      C22    3 C14  C17  C21
CONECT      C23    3 C24  C28 H223
CONECT      C24    3 C23  C25 H224
CONECT      C25    3 C24  C26  O5
CONECT      C26    3 C25  C27 H226
CONECT      C27    3 C26  C28 H227
CONECT      C28    3 C15  C23  C27
CONECT      O4     2 C19  HO2
CONECT      O5     2 C25  HO1
CONECT      C31    3 C12  C33 H331
CONECT      C32    3 C12  C34 H332
CONECT      O8     1 S1
CONECT      C33    3 C31  C13  C16
CONECT      C34    3 C32  C13 H334
CONECT      C13    3 C33  C34 H113
CONECT      C16    2 C33  N4
CONECT      N4     1 C16
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H44    1 C4
CONECT      H55    1 C5
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
CONECT      H99    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H117    1 C17
CONECT     H118    1 C18
CONECT     H220    1 C20
CONECT     H221    1 C21
CONECT     H223    1 C23
CONECT     H224    1 C24
CONECT     H226    1 C26
CONECT     H227    1 C27
CONECT     H331    1 C31
CONECT     H332    1 C32
CONECT     H334    1 C34
CONECT     H113    1 C13
CONECT      HO1    1 O5
CONECT      HO2    1 O4
CONECT      HO3    1 O1
END   
HET    BH0             73
HETNAM     BH0 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO
HETNAM   2 BH0 -[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE
FORMUL      BH0    C32 H30 N4 O6 S1

RESIDUE   BH1    143
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      CBD    4 CGD  CHA  CAD  HBD
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C4D    3 CHA  C3D  ND
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C1D    3 C2D  ND   CHD
CONECT      ND     3 C4D  C1D  HD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H3C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2C    4 C3C  CMC  C1C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C1C    3 C2C  NC   CHC
CONECT      NC     3 C4C  C1C  HC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  HB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 CHB  C3A  NA
CONECT      C3A    4 C4A  CMA  C2A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    4 C3A  C1A  CAA  H2A
CONECT      C1A    3 CHA  C2A  NA
CONECT      NA     3 C4A  C1A  HA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H1C1 H1C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      HBD    1 CBD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HD     1 ND
CONECT      HHD    1 CHD
CONECT      H3C    1 C3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HC     1 NC
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HB     1 NB
CONECT      HHB    1 CHB
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 C2A
CONECT      HA     1 NA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BH1            143
HETNAM     BH1 BACTERIOPHEOPHYTIN
FORMUL      BH1    C55 H78 N4 O6

RESIDUE   BH2     17
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H1N  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H1N    1 N
CONECT      HOB    1 OB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT     HOD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    BH2             17
HETNAM     BH2 (3R)-3-hydroxy-L-aspartic acid
FORMUL      BH2    C4 H7 N1 O5

RESIDUE   BH4     32
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N3   N11
CONECT      N8     3 C7   C10  HN8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C7   N5   C13  H6
CONECT      N5     3 C6   C9   HN5
CONECT      C4     3 N3   C9   O12
CONECT      N3     3 C2   C4   HN3
CONECT      C10    3 N1   N8   C9
CONECT      C9     3 N5   C4   C10
CONECT      C17    4 C15 H171 H172 H173
CONECT      O16    2 C15  H16
CONECT      C15    4 C17  O16  C13  H15
CONECT      N11    3 C2  H111 H112
CONECT      O12    1 C4
CONECT      C13    4 C6   C15  O14  H13
CONECT      O14    2 C13  H14
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H16    1 O16
CONECT      H15    1 C15
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H14    1 O14
END   
HET    BH4             32
HETNAM     BH4 (6R,1'R,2'S)-5,6,7,8 TETRAHYDROBIOPTERIN
FORMUL      BH4    C9 H15 N5 O3

RESIDUE   BH6     23
CONECT      B      3 O1   O2   C3
CONECT      CL     1 C14
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C3     4 B    N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   C11  H8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 CL   C7   C13
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BH6             23
HETNAM     BH6 {[(2-chlorobenzoyl)amino]methyl}boronic acid
FORMUL      BH6    C8 H9 B1 Cl1 N1 O3

RESIDUE   BH7     51
CONECT      N1     3 C2   C5   HN1
CONECT      C2     4 N1   C3   C6  H21A
CONECT      C3     4 C2   N4   C8   H31
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O9
CONECT      C6     4 C2   S7   H61  H62
CONECT      S7     2 C6   C8
CONECT      C8     4 C3   S7   C10  H81
CONECT      O9     1 C5
CONECT      C10    4 C8   C11  H10  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  H18
CONECT      C17    4 N16  C18  H19  H20
CONECT      C18    4 C17  C19  H21  H22
CONECT      C19    4 C18  C20  H23  H24
CONECT      C20    4 C19  C21  H25  H26
CONECT      C21    4 C20  C22  H27  H28
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H29
CONECT      O24    1 C22
CONECT      HN1    1 N1
CONECT     H21A    1 C2
CONECT      H31    1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 N16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 O23
END   
HET    BH7             51
HETSYN     BH7 6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTA
HETSYN   2 BH7 NOYLAMINO]-HEXANOIC ACID
HETNAM     BH7 E-AMINO BIOTINYL CAPROIC ACID
FORMUL      BH7    C16 H27 N3 O4 S1

RESIDUE   BH9     48
CONECT      N1     3 C2   N5   HN1
CONECT      C2     3 N1   C14  H2
CONECT      C4     3 N5   C14  H4
CONECT      N5     2 N1   C4
CONECT      C6     3 C7   C11  C14
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 N8   C10  N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 N8   C13  H12
CONECT      C13    3 C12  N14  N15
CONECT      C14    3 C2   C4   C6
CONECT      N14    2 C9   C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  O47
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C27    4 C20  C28  C32  C36
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C32    4 C27  H32 H32A H32B
CONECT      C36    4 C27  H36 H36A H36B
CONECT      O47    1 C16
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      HN1    1 N1
END   
HET    BH9             48
HETNAM     BH9 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridi
HETNAM   2 BH9 n-2-yl]benzamide
FORMUL      BH9    C21 H21 N5 O1

RESIDUE   BHA     18
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    BHA             18
HETNAM     BHA 2-HYDROXY-4-AMINOBENZOIC ACID
FORMUL      BHA    C7 H7 N1 O3

RESIDUE   BHB     39
CONECT      N4     3 C6  HN41 HN42
CONECT      C6     3 N4   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N3   C41
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C41
CONECT      O1     1 C7
CONECT      C41    3 C3   C7   C5
CONECT      C5     3 C6   C41  H5
CONECT      C9     4 C2   S1   H91  H92
CONECT      S1     2 C9   C16
CONECT      C16    4 S1   C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C20  C19
CONECT      C20    4 N18 H201 H202 H203
CONECT      C19    4 N18 H191 H192 H193
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BHB             39
HETNAM     BHB 2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-Q
HETNAM   2 BHB UINAZOLIN-4-ONE
FORMUL      BHB    C13 H19 N5 O1 S1

RESIDUE   BHC     30
CONECT      C1     3 CO1  C2   C6
CONECT      CO1    3 C1   O11  O12
CONECT      O11    1 CO1
CONECT      O12    2 CO1  H12
CONECT      C2     3 C1   CO2  C3
CONECT      CO2    3 C2   O21  O22
CONECT      O21    1 CO2
CONECT      O22    2 CO2  H22
CONECT      C3     3 C2   CO3  C4
CONECT      CO3    3 C3   O31  O32
CONECT      O31    1 CO3
CONECT      O32    2 CO3  H32
CONECT      C4     3 C3   CO4  C5
CONECT      CO4    3 C4   O41  O42
CONECT      O41    1 CO4
CONECT      O42    2 CO4  H42
CONECT      C5     3 C4   CO5  C6
CONECT      CO5    3 C5   O51  O52
CONECT      O51    1 CO5
CONECT      O52    2 CO5  H52
CONECT      C6     3 C1   C5   CO6
CONECT      CO6    3 C6   O61  O62
CONECT      O61    1 CO6
CONECT      O62    2 CO6  H62
CONECT      H12    1 O12
CONECT      H22    1 O22
CONECT      H32    1 O32
CONECT      H42    1 O42
CONECT      H52    1 O52
CONECT      H62    1 O62
END   
HET    BHC             30
HETNAM     BHC BENZENE HEXACARBOXYLIC ACID
FORMUL      BHC    C12 H6 O12

RESIDUE   BHD     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    BHD             17
HETSYN     BHD BETA-HYDROXYASPARTIC ACID
HETNAM     BHD (3S)-3-hydroxy-L-aspartic acid
FORMUL      BHD    C4 H7 N1 O5

RESIDUE   BHE     68
CONECT      C1     4 C2   O5   O2A  H1
CONECT      O1     2 C1B  C1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O6     2 C6A  HO6
CONECT      C6B    4 C5B H6BA  C19 H6BB
CONECT      C5B    4 C6B  C4B  H5B H5BA
CONECT      C4B    4 C5B  C3B  H4B H4BA
CONECT      C3B    4 C4B  C2B  H3B H3BA
CONECT      C2B    4 C3B  C1B  H2B H2BA
CONECT      C1B    4 O1   C2B  H1B H1BA
CONECT      C1A    4 O1   O5A  C2A  H1A
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 O5A  C6A  C4A  H5A
CONECT      C6A    4 O6   C5A H6AA H6AB
CONECT      C4A    4 C5A  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C1   C2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO6    1 O6
CONECT     H6BA    1 C6B
CONECT      C19    4 C6B  H34  H35  C20
CONECT     H6BB    1 C6B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      C20    4 C19  H36  H37  H38
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
END   
HET    BHE             68
HETSYN     BHE H-antigen acceptor; alpha-L-Fucp-(1,2)-Beta-D-Galp-O(CH
HETSYN   2 BHE 2)7CH3
HETNAM     BHE octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-gal
HETNAM   2 BHE actopyranoside
FORMUL      BHE    C20 H38 O10

RESIDUE   BHF     33
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   O2   C10
CONECT      O2     1 C9
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C10  C18  O1
CONECT      O1     2 C19  C7
CONECT      C7     3 C8   O1   C1
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BHF             33
HETSYN     BHF 7,8-BENZOFLAVONE; ALPHA-NAPHTHOFLAVONE
HETNAM     BHF 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE
FORMUL      BHF    C19 H12 O2

RESIDUE   BHG     42
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    BHG             42
HETNAM     BHG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL
FORMUL      BHG    C12 H24 O6

RESIDUE   BHH     22
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   NE   H11  H12
CONECT      NE     3 C1   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH  HH11
CONECT      NH2    2 CZ  HH21
CONECT      OH     2 NH1  HH1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HH1    1 OH
END   
HET    BHH             22
HETNAM     BHH N-BUTYL-N'-HYDROXYGUANIDINE
FORMUL      BHH    C5 H13 N3 O1

RESIDUE   BHI     29
CONECT      O1     2 C14  HO1
CONECT      O2     2 P5   HO2
CONECT      O3     1 P5
CONECT      O4     2 P5   HO4
CONECT      P5     4 O2   O3   O4   O6
CONECT      O6     2 P5   P9
CONECT      O7     2 P9   HO7
CONECT      O8     1 P9
CONECT      P9     4 O6   O7   O8   O15
CONECT      C10    4 C14  BR  H101 H102
CONECT      C11    4 C14 H111 H112 H113
CONECT      C12    4 C13  O15 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O1   C10  C11  C13
CONECT      O15    2 P9   C12
CONECT      BR     1 C10
CONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    BHI             29
HETNAM     BHI 4-BROMO-3-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      BHI    C5 H13 Br1 O8 P2

RESIDUE   BHK     30
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAG  HAL
CONECT      CAG    3 CAH  CAL  CAD
CONECT      CAD    4 CAG  CAB  HAD HADA
CONECT      CAB    4 CAD  CAC  CAA  HAB
CONECT      CAC    3 CAB  OAN  OAM
CONECT      OAN    2 CAC HOAN
CONECT      OAM    1 CAC
CONECT      CAA    4 CAB  CAE  HAA HAAA
CONECT      CAE    3 CAA  OAO  CAF
CONECT      OAO    1 CAE
CONECT      CAF    4 CAE  OAP  HAF HAFA
CONECT      OAP    2 CAF HOAP
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAB    1 CAB
CONECT     HOAN    1 OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HOAP    1 OAP
END   
HET    BHK             30
HETNAM     BHK (2R)-2-benzyl-5-hydroxy-4-oxopentanoic acid
FORMUL      BHK    C12 H14 O4

RESIDUE   BHL     21
CONECT      BR1    1 C1
CONECT      C1     4 BR1  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO7    1 O7
END   
HET    BHL             21
HETSYN     BHL 6-BROMOHEXANOL
HETNAM     BHL 6-BROMOHEXAN-1-OL
FORMUL      BHL    C6 H13 Br1 O1

RESIDUE   BHM     31
CONECT     BRAI    1 C13
CONECT      C13    4BRAI  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N09
CONECT      O10    1 C10
CONECT      N09    3 C10  C06  H09
CONECT      C06    3 N09  C05  C01
CONECT      C05    3 C06  C04  H05
CONECT      C01    3 C06  C02  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  N08  C04
CONECT      N08    3 C03  O02  O01
CONECT      O02    1 N08
CONECT      O01    1 N08
CONECT      C04    3 C05  C03  C07
CONECT      C07    4 C04  F01  F02  F03
CONECT      F01    1 C07
CONECT      F02    1 C07
CONECT      F03    1 C07
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H09    1 N09
CONECT      H05    1 C05
CONECT      H01    1 C01
CONECT      H02    1 C02
END   
HET    BHM             31
HETNAM     BHM (R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROM
HETNAM   2 BHM ETHYL)PHENYL]PROPANAMIDE
FORMUL      BHM    C11 H10 Br1 F3 N2 O4

RESIDUE   BHN     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O18
CONECT      O18    2 C18 HO18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHN             52
HETSYN     BHN N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic 
HETSYN   2 BHN acid
HETNAM     BHN 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy
HETNAM   2 BHN l-[(2-hydroxyphenyl)methyl]amino]ethanoic acid
FORMUL      BHN    C20 H24 N2 O6

RESIDUE   BHO     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   N
CONECT      O1     1 C
CONECT      N      3 C    O2   HN
CONECT      O2     2 N    HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    BHO             17
HETNAM     BHO BENZHYDROXAMIC ACID
FORMUL      BHO    C7 H7 N1 O2

RESIDUE   BHP     73
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C13    3 O1   C12  N
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N      3 C13  C14  H
CONECT      C14    4 N    C15  C29  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  O2
CONECT      O2     2 C19  C22
CONECT      C29    4 C14  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O3   O4T
CONECT      O3     1 C31
CONECT      O4T    2 C31  HXT
CONECT      C22    4 O2   C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H      1 N
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HXT    1 O4T
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    BHP             73
HETNAM     BHP (S)-5-(4-BENZYLOXY-PHENYL)-4-(7-PHENYL-HEPTANOYLAMINO)-
HETNAM   2 BHP PENTANOIC ACID
FORMUL      BHP    C31 H37 N1 O4

RESIDUE   BHQ     38
CONECT      O1     2 C1   HO1
CONECT      O2     2 C4   HO2
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5   C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    BHQ             38
HETSYN     BHQ 2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE
HETNAM     BHQ 2,5-DITERT-BUTYLBENZENE-1,4-DIOL
FORMUL      BHQ    C14 H22 O2

RESIDUE   BHR     53
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O18
CONECT      O18    2 C18 HO18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHR             53
HETNAM     BHR 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethy
HETNAM   2 BHR l-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
FORMUL      BHR    C20 H24 N2 O7

RESIDUE   BHS     32
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C8A  C7   HN8
CONECT      C1'    4 C6   O1'  C2'  H1'
CONECT      O1'    2 C1'  HO1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H1'    1 C1'
CONECT      HO1    1 O1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    BHS             32
HETNAM     BHS 6S-5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      BHS    C9 H15 N5 O3

RESIDUE   BHT     82
CONECT      O43    1 S39
CONECT      S39    4 O43  O44  O45  C32
CONECT      O44    1 S39
CONECT      O45    2 S39  H45
CONECT      C32    3 S39  C26  C38
CONECT      C26    3 C32  C23  H26
CONECT      C38    3 C32  C33  H38
CONECT      C33    3 C38  C27  H33
CONECT      C27    3 C33  C23  H27
CONECT      C23    3 C26  C27  N20
CONECT      N20    3 C23  C17  H20
CONECT      C17    3 N20  C12  C11
CONECT      C12    3 C17  C6   H12
CONECT      C6     3 C12  C2   H6
CONECT      C11    3 C17  C5   H11
CONECT      C5     3 C11  C2   H5
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   C10  C9
CONECT      C10    3 C4   C16  H10
CONECT      C16    3 C10  C19  H16
CONECT      C9     3 C4   C15  H9
CONECT      C15    3 C9   C19  H15
CONECT      C19    3 C16  C15  N22
CONECT      N22    3 C19  C25  H22
CONECT      C25    3 N22  C30  C31
CONECT      C30    3 C25  C36  H30
CONECT      C36    3 C30  C42  H36
CONECT      C42    3 C36  S49  C37
CONECT      S49    4 C42  O51  O52  O50
CONECT      O51    2 S49  H51
CONECT      O52    1 S49
CONECT      O50    1 S49
CONECT      C37    3 C42  C31  H37
CONECT      C31    3 C25  C37  H31
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C14  H8
CONECT      C14    3 C8   C18  H14
CONECT      C7     3 C3   C13  H7
CONECT      C13    3 C7   C18  H13
CONECT      C18    3 C14  C13  N21
CONECT      N21    3 C18  C24  H21
CONECT      C24    3 N21  C28  C29
CONECT      C28    3 C24  C34  H28
CONECT      C29    3 C24  C35  H29
CONECT      C35    3 C29  C40  H35
CONECT      C40    3 C35  C34  H40
CONECT      C34    3 C28  C40  S41
CONECT      S41    4 C34  O47  O48  O46
CONECT      O47    1 S41
CONECT      O48    1 S41
CONECT      O46    2 S41  H46
CONECT      H45    1 O45
CONECT      H26    1 C26
CONECT      H38    1 C38
CONECT      H33    1 C33
CONECT      H27    1 C27
CONECT      H20    1 N20
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H22    1 N22
CONECT      H30    1 C30
CONECT      H36    1 C36
CONECT      H51    1 O51
CONECT      H37    1 C37
CONECT      H31    1 C31
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H46    1 O46
END   
HET    BHT             82
HETSYN     BHT BLUE HT
HETNAM     BHT N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCL
HETNAM   2 BHT OHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
FORMUL      BHT    C37 H30 N3 O9 S3 1+

RESIDUE   BHX     33
CONECT      O3     1 C2
CONECT      C2     3 O3   O2   C4
CONECT      O2     2 C2   H13
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   P6   H5   H5A
CONECT      P6     4 C5   O61  O6   C1
CONECT      O61    2 P6   H14
CONECT      O6     1 P6
CONECT      C1     4 P6   CA   H1   H1A
CONECT      CA     4 C1   C    CB   HA
CONECT      C      3 CA   O    OC
CONECT      O      1 C
CONECT      OC     2 C    H15
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   H12
CONECT      OE1    1 CD
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H12    1 OE2
CONECT      H13    1 O2
xxCONECT      H14    1 O61
CONECT      H15    1 OC
END   
HET    BHX             33
HETNAM     BHX (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl
HETNAM   2 BHX }pentanedioic acid
FORMUL      BHX    C9 H15 O8 P1

RESIDUE   BHY     56
CONECT      N1     3 S2   C15  HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 S1   C18  HN2
CONECT      C4     3 C3   C5   C10
CONECT      O4     1 S2
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C13
CONECT      C1     3 C2   C6   C14
CONECT      O1     1 S1
CONECT      S1     4 N2   O1   O2   C19
CONECT      O2     1 S1
CONECT      S2     4 N1   O4   O3   C20
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 S2
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   C17  C18  H13
CONECT      C14    4 C1   C15  C16  H14
CONECT      C15    4 N1   C14  H15 H15A
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C13  H17 H17A H17B
CONECT      C18    4 N2   C13  H18 H18A
CONECT      C19    4 S1   H19 H19A H19B
CONECT      C20    4 S2   H20 H20A H20B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    BHY             56
HETSYN     BHY (R,R)-N,N-(2,2'-(biphenyl-4-4'-diyl)bis(propane-2,1-diy
HETSYN   2 BHY l))dimethanesulfonamide
HETNAM     BHY N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dimethan
HETNAM   2 BHY esulfonamide
FORMUL      BHY    C20 H28 N2 O4 S2

RESIDUE   BHZ     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C1   N8   H7   H7A
CONECT      N8     3 C7   C9   C19
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 N8   C20  H19 H19A
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      C21    4 N11  C22  H21 H21A
CONECT      O21    2 C20 HO21
CONECT      C22    3 C21  O22  O23
CONECT      O22    1 C22
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO21    1 O21
CONECT     HO23    1 O23
END   
HET    BHZ             51
HETNAM     BHZ 2-[2-[carboxymethyl(phenylmethyl)amino]ethyl-[(2-hydrox
HETNAM   2 BHZ yphenyl)methyl]amino]ethanoic acid
FORMUL      BHZ    C20 H24 N2 O5

RESIDUE   BI1     55
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBE  CBB
CONECT      CBE    4 NBC HBE1 HBE2 HBE3
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI1             55
HETSYN     BI1 RBT205 INHIBITOR
HETNAM     BI1 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-IND
HETNAM   2 BI1 OL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI1    C25 H24 N4 O2

RESIDUE   BI2     59
CONECT      CBD    4 NBC HBD1 HBD2 HBD3
CONECT      NBC    3 CBD  CBG  CBB
CONECT      CBG    4 NBC  CBF HBG1 HBG2
CONECT      CBF    4 CBG  CBE HBF1 HBF2
CONECT      CBE    4 CBF  CBB HBE1 HBE2
CONECT      CBB    4 NBC  CBE  CBA  HBB
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBB    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI2             59
HETNAM     BI2 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ET
HETNAM   2 BI2 HYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI2    C27 H26 N4 O2

RESIDUE   BI3     49
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  HAO
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
END   
HET    BI3             49
HETSYN     BI3 INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINAS
HETSYN   2 BI3 E-1
HETNAM     BI3 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1
HETNAM   2 BI3 H-PYRROLE-2,5-DIONE
FORMUL      BI3    C23 H20 N4 O2

RESIDUE   BI4     59
CONECT      O32    1 C18
CONECT      C18    3 O32  C17  N19
CONECT      C17    3 C18  C16  C21
CONECT      C16    3 C17  C15  C8
CONECT      C15    3 C16  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C10    3 C15  C11  N9
CONECT      C11    3 C12  C10  H11
CONECT      N9     3 C10  C8   HN9
CONECT      C8     3 C16  N9   H8
CONECT      N19    3 C18  C20  H19
CONECT      C20    3 N19  O33  C21
CONECT      O33    1 C20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C21  C7   C23
CONECT      C7     3 C22  N6   H7
CONECT      C23    3 C22  C5   C1
CONECT      C5     3 C23  C4   N6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C23  C2   H1
CONECT      N6     3 C7   C5   C24
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27  N30  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C26  C29  C31
CONECT      C31    4 N30 H311 H312 H313
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H19    1 N19
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BI4             59
HETNAM     BI4 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHY
HETNAM   2 BI4 L]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE
FORMUL      BI4    C27 H26 N4 O2

RESIDUE   BI5     39
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C1   N2   H61  H62
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   C8   O2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O1     2 C11  C14
CONECT      C14    3 O1   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O2     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BI5             39
HETNAM     BI5 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE
FORMUL      BI5    C19 H16 N2 O2

RESIDUE   BI6     70
CONECT      C49    4 C9   C8  H491 H492
CONECT      C9     4 C49  C10 H91C H92C
CONECT      C10    4 C9   N3   C11  H10
CONECT      N3     3 C10  C6   C13
CONECT      C6     3 N3   C5   O2
CONECT      C5     4 C6   N2   C7   H5
CONECT      N2     3 C5   C4   H2
CONECT      C4     3 N2   C1   O1
CONECT      C1     4 C4   C2   N1   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N1     2 C1   C26
CONECT      O1     1 C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C49  C7   H8
CONECT      O2     1 C6
CONECT      C13    4 N3   C14  C12  H13
CONECT      C14    3 C13  O3   N4
CONECT      O3     1 C14
CONECT      N4     3 C14  C15  H4
CONECT      C15    4 N4   C17  C16  H15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C26    3 N1  H261 H262
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C16    3 C15  C23  C27
CONECT      C23    3 C16  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C28  H25
CONECT      C27    3 C16  C28  H27
CONECT      C28    3 C25  C27  H28
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C10  C12 H111 H112
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 N4
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
END   
HET    BI6             70
HETNAM     BI6 (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLID
HETNAM   2 BI6 ENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAH
HETNAM   3 BI6 YDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE
FORMUL      BI6    C29 H34 N4 O3

RESIDUE   BI7     59
CONECT      O13    1 C6
CONECT      C6     3 O13  N12  C2
CONECT      N12    3 C6   C19  C11
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C30  C31  C32
CONECT      C30    4 N29 H301 H302 H303
CONECT      C31    4 N29 H311 H312 H313
CONECT      C32    4 N29 H321 H322 H323
CONECT      C2     4 C6   C1   C5   H2
CONECT      C1     4 C2   N3   C4   H1
CONECT      N3     3 C1   C8   C7
CONECT      C8     4 N3   C15 H81C H82C
CONECT      C15    4 C8   C14 H151 H152
CONECT      C14    4 C15  C7  H141 H142
CONECT      C7     4 N3   C14  C5   H7
CONECT      C5     4 C2   C7   C11  H5
CONECT      C11    3 N12  C5   O18
CONECT      O18    1 C11
CONECT      C4     3 C1   C16  N9
CONECT      C16    3 C4   C17  H16
CONECT      N9     2 C4   O10
CONECT      O10    2 N9   C17
CONECT      C17    3 C16  O10  C20
CONECT      C20    3 C17  C22  S1
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C25  H24
CONECT      S1     2 C20  C25
CONECT      C25    3 C24  S1   CL1
CONECT      CL1    1 C25
CONECT      H2     1 C2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    BI7             59
HETNAM     BI7 3-[(3AS,4R,8AS,8BR)-4-[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3
HETNAM   2 BI7 -YL]-1,3-DIOXOOCTAHYDROPYRROLO[3,4-A]PYRROLIZIN-2(3H)-Y
HETNAM   3 BI7 L]-N,N,N-TRIMETHYLPROPAN-1-AMINIUM
FORMUL      BI7    C22 H28 Cl1 N4 O3 S1

RESIDUE   BI8     52
CONECT      CB0    4 NAO HB01 HB02 HB03
CONECT      NBC    3 CBB HBC1 HBC2
CONECT      CBB    4 NBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAY HBA1 HBA2
CONECT      CAY    4 CBA  NAH HAY1 HAY2
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CB0  CAN  CAL
CONECT      CAL    3 CAK  NAO  HAL
CONECT     HB01    1 CB0
CONECT     HB02    1 CB0
CONECT     HB03    1 CB0
CONECT     HBC1    1 NBC
CONECT     HBC2    1 NBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAL    1 CAL
END   
HET    BI8             52
HETNAM     BI8 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDO
HETNAM   2 BI8 L-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      BI8    C24 H22 N4 O2

RESIDUE   BI9     58
CONECT      CBC    4 CBE  NBB HBC1 HBC2
CONECT      CBE    4 CBC  OBG HBE1 HBE2
CONECT      OBG    2 CBE  CBF
CONECT      CBF    4 OBG  CBD HBF1 HBF2
CONECT      CBD    4 CBF  NBB HBD1 HBD2
CONECT      NBB    3 CBC  CBD  CBA
CONECT      CBA    3 NBB  CAY  CAX
CONECT      CAY    3 CBA  CAS  HAY
CONECT      CAS    3 CAY  OAT  CAL
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      CAX    3 CBA  CAR  HAX
CONECT      CAR    3 CAX  CAL  HAR
CONECT      CAL    3 CAS  CAR  NAH
CONECT      NAH    3 CAL  C2   HAH
CONECT      C2     3 NAH  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   CL5  C4
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   CAJ  HAE
CONECT      CAJ    3 NAE  CAQ  CAP
CONECT      CAQ    3 CAJ  CAW  HAQ
CONECT      CAW    3 CAQ  CAZ  HAW
CONECT      CAZ    3 CAW  CAV  HAZ
CONECT      CAV    3 CAZ  CAP  HAV
CONECT      CAP    3 CAJ  CAV  CAO
CONECT      CAO    3 CAP  OAI  NAN
CONECT      OAI    1 CAO
CONECT      NAN    3 CAO  CAM  HAN
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAR    1 CAR
CONECT      HAH    1 NAH
CONECT      H6     1 C6
CONECT      HAE    1 NAE
CONECT      HAQ    1 CAQ
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    BI9             58
HETNAM     BI9 2-({5-CHLORO-2-[(2-METHOXY-4-MORPHOLIN-4-YLPHENYL)AMINO
HETNAM   2 BI9 ]PYRIMIDIN-4-YL}AMINO)-N-METHYLBENZAMIDE
FORMUL      BI9    C23 H25 Cl1 N6 O3

RESIDUE   BIA     51
CONECT      N2     3 C21  C25  C31
CONECT      C3     3 C7   C11  H3
CONECT      C4     3 C10  C31  H4
CONECT      O5     2 C32  H5
CONECT      C6     3 O8   C11  C22
CONECT      C7     3 C3   O9   C32
CONECT      O8     1 C6
CONECT      O9     2 C7   H9
CONECT      C10    3 C4   C37  H10
CONECT      C11    3 C3   C6   C19
CONECT      C12    4 N23  C25 H121 H122
CONECT      N14    3 O17  O18  C28
CONECT      C16    4 C21  N23 H161 H162
CONECT      O17    1 N14
CONECT      O18    1 N14
CONECT      C19    3 C11  C28  H19
CONECT      C21    4 N2   C16 H211 H212
CONECT      C22    4 C6   C27 H221 H222
CONECT      N23    3 C12  C16  C27
CONECT      C24    3 C26  C33  C37
CONECT      C25    4 N2   C12 H251 H252
CONECT      C26    3 C24  C31  H26
CONECT      C27    4 C22  N23 H271 H272
CONECT      C28    3 N14  C19  C32
CONECT      C31    3 N2   C4   C26
CONECT      C32    3 O5   C7   C28
CONECT      C33    4 C24  F37  F38  F39
CONECT      F37    1 C33
CONECT      F38    1 C33
CONECT      F39    1 C33
CONECT      C37    3 C10  C24  H37
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H37    1 C37
END   
HET    BIA             51
HETSYN     BIA BIA 3-335
HETNAM     BIA 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHY
HETNAM   2 BIA L) PHENYL] PIPERAZIN-1-YL}PROPAN-1-ONE
FORMUL      BIA    C20 H20 F3 N3 O5

RESIDUE   BIB     15
CONECT      O7     1 C5
CONECT      C5     3 O7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C2   C4   H3
CONECT      C2     4 C3   H21  H22  H23
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4  HN11 HN12
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    BIB             15
HETNAM     BIB BETA-AMINO ISOBUTYRATE
FORMUL      BIB    C4 H8 N1 O2 1-

RESIDUE   BIC     39
CONECT      C1     4 C2   N2   C8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      C4     4 C5   N1   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   N3   C9
CONECT      C7     3 C6   N2   O1
CONECT      N1     3 C3   C4   N2
CONECT      N2     3 C1   C7   N1
CONECT      O1     1 C7
CONECT      C8     3 C1   O2   H8
CONECT      O2     1 C8
CONECT      N3     3 C6  HN31 HN32
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BIC             39
HETNAM     BIC 3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZAN
HETNAM   2 BIC ONAN-2-ONE
FORMUL      BIC    C15 H19 N3 O2

RESIDUE   BID    118
CONECT      O5     1 C18
CONECT      C18    3 O5   C16  N2
CONECT      C16    4 C18  C17  C15  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C15    4 C16  O4   C14  H15
CONECT      O4     2 C15  HO4
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C14  C13  HN1
CONECT      C13    3 N1   O3   C12
CONECT      O3     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9   O2   H11
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      O2     2 C11  C6
CONECT      C6     4 C7   O2   C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O1   C3
CONECT      O1     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O6   H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O6   C28  O7
CONECT      O6     2 C22  C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  O7   C32  H31
CONECT      O7     2 C27  C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37  C40  O8   H39
CONECT      C40    4 C39 H401 H402 H403
CONECT      O8     2 C39  HO8
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HO8    1 O8
END   
HET    BID            118
HETSYN     BID (2S,3R)-3-HYDROXY-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-H
HETSYN   2 BID YDROXY-3,5-DIMETHYLHEPT-4-EN-1-YL]-3-METHYL-1,7-DIOXASP
HETSYN   3 BID IRO[5.5]UNDEC-2-YL}PROPYL)-2-METHYL-4-[({(2S,3S,6R)-3-M
HETSYN   4 BID ETHYL-6-[(3E)-2-OXOPENT-3-EN-1-YL]TETRAHYDRO-2H-PYRAN-2
HETSYN   5 BID -YL}ACETYL)AMINO]BUTANAMIDE
HETNAM     BID BISTRAMIDE A
FORMUL      BID    C40 H68 N2 O8

RESIDUE   BIE     28
CONECT      O5     1 C7
CONECT      C7     3 O5   C4   C8
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   N1   C2
CONECT      N1     3 C3   O4   O3
CONECT      O4     1 N1
CONECT      O3     1 N1
CONECT      C2     3 C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   H1
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    BIE             28
HETSYN     BIE BIA 3-335
HETNAM     BIE (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE
FORMUL      BIE    C13 H9 N1 O5

RESIDUE   BIF     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  C12
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CZ   C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    BIF             33
HETSYN     BIF BIPHENYLALANINE
HETNAM     BIF (R)-2-AMINO-3-(4-PHENYLCYCLOHEXYL)PROPANOIC ACID
FORMUL      BIF    C15 H15 N1 O2

RESIDUE   BIG     48
CONECT      C2     3 N3   N1   H2
CONECT      C5     3 C4   N7   C6
CONECT      C4     3 C5   N3   C9
CONECT      C8     3 N7   C9   H8
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C3'  C5'  C1'  H4'
CONECT      C5'    4 C4'  S5'  H5' H5'A
CONECT      S5'    2 C5'  C20
CONECT      C20    4 S5'  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C1'    4 C4'  N1'  H1' H1'A
CONECT      N1'    3 C1'  C2'  C10
CONECT      C2'    4 C3'  N1'  H2' H2'A
CONECT      C10    4 N1'  C9   H10 H10A
CONECT      N7     3 C5   C8   HN7
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   C10
CONECT      N1     2 C2   C6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN7    1 N7
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    BIG             48
HETSYN     BIG butylthio-DADMe-Immucillin A
HETNAM     BIG (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 BIG hyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      BIG    C16 H25 N5 O1 S1

RESIDUE   BIH     26
CONECT      O31    1 S3
CONECT      S3     4 O31  O32  O3   C2
CONECT      O32    1 S3
CONECT      O3     2 S3   HO3
CONECT      C2     3 S3   C1   C4
CONECT      C1     3 C2   C    H1
CONECT      C      3 C1   C8A  H
CONECT      C8A    3 C    C5   C4A
CONECT      C5     3 C8A  C7   H5
CONECT      C4A    3 C8A  C4   C9
CONECT      C4     3 C2   C4A  H4
CONECT      C9     3 C4A  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C5   C8   S6
CONECT      S6     4 C7   O6   O61  O1
CONECT      O6     2 S6   HO6
CONECT      O61    1 S6
CONECT      O1     1 S6
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO6    1 O6
END   
HET    BIH             26
HETSYN     BIH 2,6-NAPHTHALENEDISULFONIC ACID; 2,6-NAPHTHALENEDISULPHO
HETSYN   2 BIH NIC ACID
HETNAM     BIH NAPHTHALENE-2,6-DISULFONIC ACID
FORMUL      BIH    C10 H8 O6 S2

RESIDUE   BII     69
CONECT      CAI    4 CAN HAI1 HAI2 HAI3
CONECT      CAN    4 CAI  CAW  NAO  HAN
CONECT      CAW    4 CAN HAW1 HAW2 HAW3
CONECT      NAO    3 CAN  SAP  HAO
CONECT      SAP    4 NAO  OAX  OAJ  CAQ
CONECT      OAX    1 SAP
CONECT      OAJ    1 SAP
CONECT      CAQ    3 SAP  CAY  CAK
CONECT      CAY    3 CAQ  CBC  HAY
CONECT      CBC    3 CAY  CAZ  HBC
CONECT      CAZ    3 CBC  CAR  HAZ
CONECT      CAR    3 CAZ  CAK  HAR
CONECT      CAK    3 CAQ  CAR  NAE
CONECT      NAE    3 CAK  C4   HAE
CONECT      C4     3 NAE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAH
CONECT      NAH    2 C2   CAM
CONECT      CAM    3 NAH  CAT  CAS
CONECT      CAT    3 CAM  CBB  OAU
CONECT      CBB    3 CAT  CBD  HBB
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU HAV1 HAV2 HAV3
CONECT      CAS    3 CAM  CBA  HAS
CONECT      CBA    3 CAS  CBD  HBA
CONECT      CBD    4 CBB  CBA  NBE  HBD
CONECT      NBE    3 CBD  CBG  CBF
CONECT      CBG    4 NBE  CBI HBG1 HBG2
CONECT      CBF    4 NBE  CBH HBF1 HBF2
CONECT      CBH    4 CBF  CBI HBH1 HBH2
CONECT      CBI    4 CBG  CBH  NBJ  HBI
CONECT      NBJ    3 CBI  CBK  HBJ
CONECT      CBK    4 NBJ HBK1 HBK2 HBK3
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAN    1 CAN
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAO    1 NAO
CONECT      HAY    1 CAY
CONECT      HBC    1 CBC
CONECT      HAZ    1 CAZ
CONECT      HAR    1 CAR
CONECT      HAE    1 NAE
CONECT      H6     1 C6
CONECT      HAS    1 CAS
CONECT      HBB    1 CBB
CONECT      HBD    1 CBD
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT      HBA    1 CBA
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      HBI    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT      HBJ    1 NBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBK3    1 CBK
END   
HET    BII             69
HETNAM     BII 2-{[5-CHLORO-2-({(1E,4R)-2-METHOXY-4-[(3R)-3-(METHYLAMI
HETNAM   2 BII NO)PYRROLIDIN-1-YL]CYCLOHEXA-2,5-DIEN-1-YLIDENE}AMINO)P
HETNAM   3 BII YRIMIDIN-4-YL]AMINO}-N-(1-METHYLETHYL)BENZENESULFONAMID
HETNAM   4 BII E
FORMUL      BII    C25 H32 Cl1 N7 O3 S1

RESIDUE   BIJ     63
CONECT      CBD    4 CBF  NBC HBD1 HBD2
CONECT      CBF    4 CBD  NBH HBF1 HBF2
CONECT      NBH    3 CBF  CBI  CBG
CONECT      CBI    4 NBH HBI1 HBI2 HBI3
CONECT      CBG    4 NBH  CBE HBG1 HBG2
CONECT      CBE    4 CBG  NBC HBE1 HBE2
CONECT      NBC    3 CBD  CBE  CBA
CONECT      CBA    3 NBC  CAW  CAV
CONECT      CAW    3 CBA  CAQ  HAW
CONECT      CAQ    3 CAW  OAR  CAL
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR HAS1 HAS2 HAS3
CONECT      CAV    3 CBA  CAP  HAV
CONECT      CAP    3 CAV  CAL  HAP
CONECT      CAL    3 CAQ  CAP  NAH
CONECT      NAH    2 CAL  C2
CONECT      C2     3 NAH  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     4 C6   CL5  C4   H5
CONECT      CL5    1 C5
CONECT      C4     3 N3   C5   NAE
CONECT      NAE    3 C4   CAJ  HAE
CONECT      CAJ    3 NAE  CAN  CAO
CONECT      CAN    3 CAJ  CAM  CAY
CONECT      CAM    3 CAN  OAI  NAU
CONECT      OAI    1 CAM
CONECT      NAU    3 CAM  CAT  CAX
CONECT      CAT    4 NAU HAT1 HAT2 HAT3
CONECT      CAX    4 NAU  CAY  HX2  HAX
CONECT      CAY    3 CAN  CAX  CBB
CONECT      CBB    3 CAY  CAZ  HBB
CONECT      CAZ    3 CBB  CAO  HAZ
CONECT      CAO    3 CAJ  CAZ  HAO
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAP    1 CAP
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HX2    1 CAX
CONECT      HAE    1 NAE
CONECT      HAO    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAX    1 CAX
CONECT      HBB    1 CBB
CONECT      HAZ    1 CAZ
END   
HET    BIJ             63
HETNAM     BIJ 7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN
HETNAM   2 BIJ -1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-
HETNAM   3 BIJ METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE
FORMUL      BIJ    C25 H28 Cl1 N7 O2

RESIDUE   BIK     23
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C4A  C1
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C6   C4A  H5
CONECT      C4     3 C4A  C3   H4
CONECT      C1     3 C8A  C2   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C4   C2   C31
CONECT      C31    3 C3   O32  O31
CONECT      O32    2 C31  H32
CONECT      O31    1 C31
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H32    1 O32
END   
HET    BIK             23
HETSYN     BIK 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID
HETNAM     BIK 3,7-DIHYDROXY-2-NAPHTHOIC ACID
FORMUL      BIK    C11 H8 O4

RESIDUE   BIL     25
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   HA   HAA
CONECT      CB     4 CA   N    CG   HB
CONECT      N      3 CB   HN   HNA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  H3D2 H2D2 H1D2
CONECT      CD1    4 CG   CE1 H1D1 H2D1
CONECT      CE1    4 CD1 H3E1 H2E1 H1E1
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HN     1 N
CONECT      HG     1 CG
CONECT     H3D2    1 CD2
CONECT     H2D2    1 CD2
CONECT     H1D2    1 CD2
CONECT     H1D1    1 CD1
CONECT     H2D1    1 CD1
CONECT     H3E1    1 CE1
CONECT     H2E1    1 CE1
CONECT     H1E1    1 CE1
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    BIL             25
HETSYN     BIL (R,S)-beta-3-homoisoleucine
HETNAM     BIL (3R,4S)-3-amino-4-methylhexanoic acid
FORMUL      BIL    C7 H15 N1 O2

RESIDUE   BIM     74
CONECT      C1     3 C3   O25  N2
CONECT      C3     3 C1   C5   C11
CONECT      C4     3 C5   O24  N2
CONECT      C5     3 C3   C4   C6
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C16  C9
CONECT      C8     3 C6   N10  H8
CONECT      N10    3 C8   C35  C9
CONECT      C11    3 C3   C12  C13
CONECT      C12    3 C11  N14  H12
CONECT      C15    3 C13  C22  N14
CONECT      C16    3 C7   C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C19  C9   H18
CONECT      C19    3 C17  C18  H19
CONECT      C21    3 C23  C20  H21
CONECT      C23    3 C21  C22  H23
CONECT      O25    1 C1
CONECT      C27    4 C26  C28 H271 H272
CONECT      C30    3 C32  C29  H30
CONECT      C32    3 C30  C34  H32
CONECT      C33    3 C34  N31  N39
CONECT      C34    3 C32  C33  C37
CONECT      C35    4 N10  C36 H351 H352
CONECT      C36    4 C35  C38 H361 H362
CONECT      C37    4 C34  C38 H371 H372
CONECT      C38    4 C36  C37 H381 H382
CONECT      C40    4 N39 H401 H402 H403
CONECT      C13    3 C11  C15  C20
CONECT      C20    3 C21  C13  H20
CONECT      C22    3 C15  C23  H22
CONECT      N14    3 C12  C15  C26
CONECT      C26    4 C27  N14 H261 H262
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C30  C28  N31
CONECT      N31    2 C33  C29
CONECT      N39    3 C33  C40  C41
CONECT      C41    4 N39 H411 H412 H413
CONECT      O24    1 C4
CONECT      N2     3 C1   C4   HN2
CONECT      C9     3 C7   N10  C18
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      HN2    1 N2
END   
HET    BIM             74
HETNAM     BIM BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE
FORMUL      BIM    C34 H33 N5 O2

RESIDUE   BIN     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C11  C18
CONECT      C9     3 C12  C14  N10
CONECT      C11    3 C8   C15  N10
CONECT      C12    3 C7   C9   C13
CONECT      C13    3 C12  O3A  O3B
CONECT      C14    3 C9   O4A  O4B
CONECT      C15    4 C11 H151 H152 H153
CONECT      C16    4 C17 H161 H162 H163
CONECT      C17    4 C16  N10 H171 H172
CONECT      C18    3 C8   O8A  O8
CONECT      C19    4 C20  C21  O8   H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      N10    3 C9   C11  C17
CONECT      O3A    1 C13
CONECT      O3B    2 C13 HOB3
CONECT      O4A    1 C14
CONECT      O4B    2 C14 HOB4
CONECT      O8A    1 C18
CONECT      O8     2 C18  C19
CONECT      CL2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HOB3    1 O3B
CONECT     HOB4    1 O4B
END   
HET    BIN             49
HETNAM     BIN 2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-ETHYL-5-ISOPROPOXYC
HETNAM   2 BIN ARBONYL-6-METHYL-PYRIDINIUM
FORMUL      BIN    C20 H21 Cl1 N1 O6 1+

RESIDUE   BIO     28
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 N8   C6   H7
CONECT      C6     3 C7   N5   C9
CONECT      N5     2 C4A  C6
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BIO             28
HETNAM     BIO BIOPTERIN
FORMUL      BIO    C9 H11 N5 O3

RESIDUE   BIP     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C    H2
CONECT      C3     4 C2   I    H31  H32
CONECT      I      1 C3
CONECT      C      4 C2   C1'  H1   H2A
CONECT      C1'    3 C    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    BIP             24
HETNAM     BIP 2-BENZYL-3-IODOPROPANOIC ACID
FORMUL      BIP    C10 H11 I1 O2

RESIDUE   BIQ     84
CONECT      C1     3 C2   C48  H1
CONECT      C2     3 C1   C3   C45
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   N6   O44
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   C41  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  O15
CONECT      N14    3 C13 H141 H142
CONECT      O15    1 C13
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20  C26  H19
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C19  C27 H261 H262
CONECT      C27    3 C26  C28  C43
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C42
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  N38
CONECT      N38    3 C37  O39  O40
CONECT      O39    1 N38
CONECT      O40    1 N38
CONECT      C41    4 C7   C34 H411 H412
CONECT      C42    3 C30  C43  H42
CONECT      C43    3 C27  C42  H43
CONECT      O44    1 C5
CONECT      C45    3 C2   C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C1   C47  H48
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    BIQ             84
HETNAM     BIQ BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-
HETNAM   2 BIQ [(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2
HETNAM   3 BIQ .2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARB
HETNAM   4 BIQ AMATE
FORMUL      BIQ    C33 H36 N6 O9

RESIDUE   BIR     56
CONECT      C3     4 C2   H31  H32  H33
CONECT      C2     4 C3   N1   P4   H2
CONECT      N1     3 C2  HN11 HN12
CONECT      P4     4 C2   O6   O5   C7
CONECT      O6     1 P4
CONECT      O5     2 P4   HO5
CONECT      C7     4 P4   C8   H71  H72
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    3 C8   O23  N24
CONECT      O23    1 C10
CONECT      N24    3 C10  C25  H24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  O29
CONECT      O28    2 C27  H28
CONECT      O29    1 C27
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H28    1 O28
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BIR             56
HETNAM     BIR N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHEN
HETNAM   2 BIR YL-4-YLMETHYL)PROPANOYL]ALANINE
FORMUL      BIR    C21 H27 N2 O5 P1

RESIDUE   BIS     61
CONECT      PB     4 O2B  O3B  O3A  C11
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C11    4 PB   F11  F12  C12
CONECT      F11    1 C11
CONECT      F12    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  F51  F52  PN
CONECT      F51    1 C15
CONECT      F52    1 C15
CONECT      PN     4 C15  ON1  ON2  ON3
CONECT      ON1    2 PN   HO1
CONECT      ON2    2 PN   HO2
CONECT      ON3    1 PN
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT      HO1    1 ON1
xxCONECT      HO2    1 ON2
END   
HET    BIS             61
HETNAM     BIS 1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOSPHONIC ACID ADENYLA
HETNAM   2 BIS TE ESTER
FORMUL      BIS    C15 H22 F4 N5 O12 P3

RESIDUE   BIT     38
CONECT      O2     1 C4
CONECT      C4     3 O2   C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C18  C8
CONECT      C18    4 C7  H181 H182 H183
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C3     4 C4   C11  O1   C2
CONECT      C11    3 C3   N2   N1
CONECT      N2     2 C10  C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C11  C1   C12
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    BIT             38
HETSYN     BIT (S)-BLEBBISTATIN, (3AS)-3A-HYDROXY-6-METHYL-1-PHENYL-3,
HETSYN   2 BIT 3A-DIHYDRO-1H-PYRROLO[2,3-B]QUINOLIN-4(2H)-ONE
HETNAM     BIT (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]
HETNAM   2 BIT -7-METHYLQUINOLIN-4-ONE
FORMUL      BIT    C18 H16 N2 O2

RESIDUE   BIU     22
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CD1    4 CG1  BR   HD1 HD1A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      BR     1 CD1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    BIU             22
HETNAM     BIU 5-bromo-L-isoleucine
FORMUL      BIU    C6 H12 Br1 N1 O2

RESIDUE   BIV     90
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      C21    4 C20  C28 H211 H212
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O4   C32  C33
CONECT      O4     2 C30  HO4
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HO4    1 O4
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    BIV             90
HETSYN     BIV GEMINI
HETNAM     BIV 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL
HETNAM   2 BIV , 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)
FORMUL      BIV    C32 H54 O4

RESIDUE   BIW     65
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C24
CONECT      C8     3 N7   C9   C16
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 C8   C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O19  H18
CONECT      O19    2 C18  C20
CONECT      C20    3 C16  O19  H20
CONECT      C21    3 C1   O22  O23
CONECT      O22    2 C21 HO22
CONECT      O23    1 C21
CONECT      C24    4 N7   C25  H24 H24A
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  C32
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  C33  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N27  C31  H32 H32A
CONECT      C33    3 C30  O34  O35
CONECT      O34    2 C33 HO34
CONECT      O35    1 C33
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HO34    1 O34
END   
HET    BIW             65
HETNAM     BIW 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl
HETNAM   2 BIW -2-furan-3-yl-1H-indole-6-carboxylic acid
FORMUL      BIW    C27 H30 N2 O6

RESIDUE   BIX     38
CONECT      C2     4 C3   C4   N    H2
CONECT      C5     4 C4   P6   H5   H5A
CONECT      C3     3 C2   O1   O3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C1     4 CA   P6   H1   H1A
CONECT      O1     2 C3   H16
CONECT      OE2    2 CD   H15
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 C1   CB   C    HA
CONECT      C      3 CA   OC   O
CONECT      OC     2 C    H17
CONECT      O      1 C
CONECT      P6     4 C5   C1   O61  O6
CONECT      O61    2 P6   H18
CONECT      O6     1 P6
CONECT      N      3 C2   HN   HNA
CONECT      O3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H15    1 OE2
CONECT      H16    1 O1
CONECT      H17    1 OC
xxCONECT      H18    1 O61
END   
HET    BIX             38
HETNAM     BIX (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)pho
HETNAM   2 BIX sphoryl]methyl}pentanedioic acid
FORMUL      BIX    C10 H18 N1 O8 P1

RESIDUE   BIY     25
CONECT      O14    1 C12
CONECT      C12    3 O14  C3   OXT
CONECT      C3     3 C12  C2   S4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C6   H1
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C11  C10  C6
CONECT      C11    4 C5  H111 H112 H113
CONECT      C10    4 C5  H101 H102 H103
CONECT      C6     4 N1   C5   C7   H6
CONECT      C7     3 C6   O9   O8
CONECT      O9     1 C7
CONECT      O8     2 C7   H8
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 O8
END   
HET    BIY             25
HETNAM     BIY (3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicar
HETNAM   2 BIY boxylic acid
FORMUL      BIY    C8 H11 N1 O4 S1

RESIDUE   BIZ     94
CONECT      C      3 O    N1   N1'
CONECT      O      1 C
CONECT      N1     3 C    C2   HN1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  C17
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16  C18  H15
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 N13  C16  C19
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  HO2
CONECT      C22    3 C20  C23  N27
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C24  N27  H25
CONECT      C26    4 C24 H261 H262 H263
CONECT      N27    3 C22  C25  HN7
CONECT      N1'    3 C    C2' HN1'
CONECT      C2'    3 N1'  C3'  C7'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CA'
CONECT      C5'    3 C4'  C6'  N8'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C2'  C6'  H7'
CONECT      N8'    3 C5'  C9' HN8'
CONECT      C9'    3 N8'  CA'  CB'
CONECT      CA'    3 C4'  C9' H10'
CONECT      CB'    3 C9'  OC'  ND'
CONECT      OC'    1 CB'
CONECT      ND'    3 CB'  CE'  CH'
CONECT      CE'    4 ND'  CF' H4'1 H4'2
CONECT      CF'    4 CE'  CG'  CI' H15'
CONECT      CG'    3 CF'  CH'  CN'
CONECT      CH'    3 ND'  CG'  CJ'
CONECT      CI'    4 CF' H8'1 H8'2 H8'3
CONECT      CJ'    3 CH'  CK' H19'
CONECT      CK'    3 CJ'  OL'  CM'
CONECT      OL'    2 CK' HO2'
CONECT      CM'    3 CK'  CN'  NR'
CONECT      CN'    3 CG'  CM'  CO'
CONECT      CO'    3 CN'  CP'  CQ'
CONECT      CP'    3 CO'  NR' H25'
CONECT      CQ'    4 CO' H6'1 H6'2 H6'3
CONECT      NR'    3 CM'  CP' HN7'
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO2    1 O21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HN7    1 N27
CONECT     HN1'    1 N1'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN8'    1 N8'
CONECT     H10'    1 CA'
CONECT     H4'1    1 CE'
CONECT     H4'2    1 CE'
CONECT     H15'    1 CF'
CONECT     H8'1    1 CI'
CONECT     H8'2    1 CI'
CONECT     H8'3    1 CI'
CONECT     H19'    1 CJ'
CONECT     HO2'    1 OL'
CONECT     H25'    1 CP'
CONECT     H6'1    1 CQ'
CONECT     H6'2    1 CQ'
CONECT     H6'3    1 CQ'
CONECT     HN7'    1 NR'
END   
HET    BIZ             94
HETNAM     BIZ BIZELESIN
FORMUL      BIZ    C43 H38 N8 O5

RESIDUE   BJ1     42
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    2 CAK HOAB
CONECT      OAC    2 CAO HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    2 CAQ HOAE
CONECT      OAF    2 CAR HOAF
CONECT      OAG    1 SAV
CONECT      OAH    1 SAV
CONECT      OAI    1 SAV
CONECT      CAJ    4 OAA  CAO  HAJ HAJA
CONECT      CAK    4 OAB  CAS  HAK HAKA
CONECT      CAL    4 CAP  SAU  HAL HALA
CONECT      CAM    4 CAQ  SAU  HAM HAMA
CONECT      OAN    2 CAT  SAV
CONECT      CAO    4 OAC  CAJ  CAT  HAO
CONECT      CAP    4 OAD  CAL  CAR  HAP
CONECT      CAQ    4 OAE  CAM  CAT  HAQ
CONECT      CAR    4 OAF  CAP  CAS  HAR
CONECT      CAS    4 CAK  CAR  SAU  HAS
CONECT      CAT    4 OAN  CAO  CAQ  HAT
CONECT      SAU    3 CAL  CAM  CAS
CONECT      SAV    4 OAG  OAH  OAI  OAN
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    BJ1             42
HETNAM     BJ1 (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-d
HETNAM   2 BJ1 ihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2
HETNAM   3 BJ1 -hydroxypropyl sulfate
FORMUL      BJ1    C10 H20 O10 S2

RESIDUE   BJA     75
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O28  O29  N9
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O28    1 S8
CONECT      O29    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C30  C11  H10
CONECT      C30    4 C10  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32  C34 HN33
CONECT      C34    3 N33  N36  N35
CONECT      N36    3 C34 HN36 HN3A
CONECT      N35    2 C34 HN35
CONECT      C11    3 C10  O27  N12
CONECT      O27    1 C11
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C17  C14  H13
CONECT      C17    3 C13  O26  N18
CONECT      O26    1 C17
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N12  C15  H16 H16A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C37  C22
CONECT      C37    3 C23  N38  N39
CONECT      N38    2 C37 HN38
CONECT      N39    3 C37 HN39 HN3B
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT     HN35    1 N35
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     HN38    1 N38
CONECT     HN39    1 N39
CONECT     HN3B    1 N39
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    BJA             75
HETNAM     BJA (2S)-1-[(2R)-2-(benzylsulfonylamino)-5-guanidino-pentan
HETNAM   2 BJA oyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-car
HETNAM   3 BJA boxamide
FORMUL      BJA    C26 H36 N8 O4 S1

RESIDUE   BJC     92
CONECT      N1     3 C2   C14  C16
CONECT      C2     4 N1   C5   H2   H2A
CONECT      C5     4 C2   C8   H5   H5A
CONECT      C8     4 C5   C11  H8   H8A
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    3 N1   C11  O15
CONECT      O15    1 C14
CONECT      C16    4 N1   C17  C85  C89
CONECT      C17    4 C16  C19  C30  H17
CONECT      C19    4 C17  C22  H19 H19A
CONECT      C22    4 C19  C24  C33  H22
CONECT      C24    4 C22  C27  H24 H24A
CONECT      C27    4 C24  C30  H27 H27A
CONECT      C30    4 C17  C27  H30 H30A
CONECT      C33    3 C22  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C37 HN35
CONECT      C37    4 N35  C39  C71  H37
CONECT      C39    4 C37  O41  C43  H39
CONECT      O41    2 C39 HO41
CONECT      C43    4 C39  N46  H43 H43A
CONECT      N46    3 C43  C48 HN46
CONECT      C48    4 N46  C51  H48 H48A
CONECT      C51    3 C48  C52  C59
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C55  C61
CONECT      C55    3 C54  C57  H55
CONECT      C57    3 C55  C59  H57
CONECT      C59    3 C51  C57  H59
CONECT      C61    4 C54  C63  C67  H61
CONECT      C63    4 C61  H63 H63A H63B
CONECT      C67    4 C61  H67 H67A H67B
CONECT      C71    4 C37  C74  H71 H71A
CONECT      C74    3 C71  C75  C83
CONECT      C75    3 C74  C77  H75
CONECT      C77    3 C75  C79  H77
CONECT      C79    3 C77  C81  H79
CONECT      C81    3 C79  C83  H81
CONECT      C83    3 C74  C81  H83
CONECT      C85    4 C16  H85 H85A H85B
CONECT      C89    4 C16  H89 H89A H89B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN35    1 N35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     HO41    1 O41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN46    1 N46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     H63B    1 C63
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     H67B    1 C67
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H75    1 C75
CONECT      H77    1 C77
CONECT      H79    1 C79
CONECT      H81    1 C81
CONECT      H83    1 C83
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT     H89B    1 C89
END   
HET    BJC             92
HETSYN     BJC (1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyc
HETSYN   2 BJC lohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(
HETSYN   3 BJC 3-isopropyl-benzylamino)-propyl]-amide
HETNAM     BJC (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylet
HETNAM   2 BJC hyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-
HETNAM   3 BJC 1-yl)ethyl]cyclohexanecarboxamide
FORMUL      BJC    C35 H51 N3 O3

RESIDUE   BJH     33
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   O5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      O5     2 C10  HO5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT      HO5    1 O5
END   
HET    BJH             33
HETNAM     BJH 1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BOR
HETNAM   2 BJH ONIC ACID
FORMUL      BJH    C11 H14 B1 N1 O6

RESIDUE   BJI     32
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   N1   B    H1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O2
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2     1 C3
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
END   
HET    BJI             32
HETNAM     BJI 1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
FORMUL      BJI    C11 H14 B1 N1 O5

RESIDUE   BJM     48
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   C6   N7   H2
CONECT      C3     4 C1   C8   H3   H3A
CONECT      C8     4 C3   C13  C14  O15
CONECT      C9     4 C13  C16  C4   H9
CONECT      C10    4 C14  C16  C5   H10
CONECT      C13    4 C8   C9   H13 H13A
CONECT      C14    4 C8   C10  H14 H14A
CONECT      C16    4 C9   C10  H16 H16A
CONECT      C19    4 C20  C21  C17  H19
CONECT      C20    4 C19  C17  H20 H20A
CONECT      C21    4 C19  C18  H21 H21A
CONECT      C22    2 N23  C18
CONECT      N23    1 C22
CONECT      C4     4 C1   C9   H4   H4A
CONECT      C5     4 C1   C10  H5   H5A
CONECT      C6     3 C2   N11  O12
CONECT      N7     3 C2   HN7 HN7A
CONECT      N11    3 C6   C17  C18
CONECT      O12    1 C6
CONECT      O15    2 C8  HO15
CONECT      C17    4 C19  C20  N11  H17
CONECT      C18    4 C21  C22  N11  H18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT     HO15    1 O15
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    BJM             48
HETNAM     BJM (1S,3S,5S)-2-{(2S)-2-amino-2-[(1R,3S,5R,7S)-3-hydroxytr
HETNAM   2 BJM icyclo[3.3.1.1~3,7~]dec-1-yl]acetyl}-2-azabicyclo[3.1.0
HETNAM   3 BJM ]hexane-3-carbonitrile
FORMUL      BJM    C18 H25 N3 O2

RESIDUE   BJP     42
CONECT      C2     4 C1   C5   H21  H22
CONECT      C1     4 C2   B    N1   H1
CONECT      C11    3 O3   O4   C9
CONECT      O3     2 C11  HO3
CONECT      O4     1 C11
CONECT      B      3 C1   OB1  OB2
CONECT      OB1    2 B   HOB1
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C2   C6   C10
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C11  C10  C8
CONECT      OB2    2 B   HOB2
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    3 C25  O6   N1
CONECT      O6     1 C26
CONECT      N1     3 C1   C26  HN1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT     HOB1    1 OB1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     HOB2    1 OB2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HN1    1 N1
END   
HET    BJP             42
HETNAM     BJP (1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC
HETNAM   2 BJP  ACID
FORMUL      BJP    C17 H18 B1 N1 O5

RESIDUE   BJZ     56
CONECT      C1     3 C2   C8  CL56
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C5   N11
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C8  CL10
CONECT      C8     3 C1   C7   H8
CONECT     CL10    1 C7
CONECT      N11    3 C4   C12  C15
CONECT      C12    3 N11  N13  O55
CONECT      N13    3 C12  C14  C51
CONECT      C14    4 N13  C15  C17  C24
CONECT      C15    3 N11  C14  O16
CONECT      O16    1 C15
CONECT      C17    4 C14  N20  H17 H17A
CONECT      N20    3 C17  C21  C38
CONECT      C21    4 N20  C24  H21 H21A
CONECT      C24    4 C14  C21  C26  H24
CONECT      C26    3 C24  C27  C34
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C34  H32
CONECT      C34    3 C26  C32  H34
CONECT      C36    2 C31  N37
CONECT      N37    1 C36
CONECT      C38    3 N20  N39  C45
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  C42  H40
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C45  H43
CONECT      C45    3 C38  C43  H45
CONECT      C47    3 C42  O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47 HO49
CONECT      C51    4 N13  H51 H51A H51B
CONECT      O55    1 C12
CONECT     CL56    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     HO49    1 O49
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
END   
HET    BJZ             56
HETNAM     BJZ 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-m
HETNAM   2 BJZ ethyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine
HETNAM   3 BJZ -3-carboxylic acid
FORMUL      BJZ    C26 H19 Cl2 N5 O4

RESIDUE   BK1     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAX
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAC
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      NAC    3 C6  HNAC HNAA
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  CAJ  HAE
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAD  CAS  HAH
CONECT      CAI    3 CAF  CAS  HAI
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAL    4 CAQ  CAR  HAL HALA
CONECT      NAO    2 CAR  NAX
CONECT      CAQ    3 CAG  CAL  CAT
CONECT      CAR    3 C5   CAL  NAO
CONECT      CAS    3 CAH  CAI  CAT
CONECT      CAT    3 CAJ  CAQ  CAS
CONECT      CAW    4 CAA  CAB  NAX  HAW
CONECT      NAX    3 C4   NAO  CAW
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAW    1 CAW
END   
HET    BK1             43
HETSYN     BK1 4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d
HETSYN   2 BK1 ]pyrimidine
HETNAM     BK1 1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo
HETNAM   2 BK1 [3,4-d]pyrimidin-4-amine
FORMUL      BK1    C19 H19 N5

RESIDUE   BK2     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAW
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAE  CAS  HAI
CONECT      CAJ    3 CAF  CAT  HAJ
CONECT      CAK    3 CAH  CAS  HAK
CONECT      CAL    3 CAQ  CAT  HAL
CONECT      NAO    2 CAR  NAW
CONECT      CAQ    3 CAH  CAL  CAR
CONECT      CAR    3 C5   NAO  CAQ
CONECT      CAS    3 CAI  CAK  CAT
CONECT      CAT    3 CAJ  CAL  CAS
CONECT      NAW    3 C4   NAO  CAX
CONECT      CAX    4 CAA  CAB  CAC  NAW
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    BK2             43
HETSYN     BK2 4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrim
HETSYN   2 BK2 idine
HETNAM     BK2 1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimi
HETNAM   2 BK2 din-4-amine
FORMUL      BK2    C19 H19 N5

RESIDUE   BK3     52
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBB
CONECT      C5     3 C4   C6   CAV
CONECT      C6     3 N1   C5   NAA
CONECT      NAA    3 C6  HNAA HNAB
CONECT      NBB    3 C4   NAR  CAO
CONECT      NAR    2 NBB  CAV
CONECT      NAS    3 CAJ  CAK HNAS
CONECT      CAB    3 CAC  CAG  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 CAD  CAU  HAE
CONECT      CAG    3 CAB  CAW  HAG
CONECT      CAH    3 CAD  CAW  HAH
CONECT      CAI    3 CAC  CAX  HAI
CONECT      CAJ    4 NAS  CAL  HAJ HAJA
CONECT      CAK    4 NAS  CAM  HAK HAKA
CONECT      CAL    4 CAJ  CBA  HAL HALA
CONECT      CAM    4 CAK  CBA  HAM HAMA
CONECT      CAN    4 CAU  CAV  HAN HANA
CONECT      CAO    4 NBB  CBA  HAO HAOA
CONECT      CAU    3 CAE  CAN  CAX
CONECT      CAV    3 C5   NAR  CAN
CONECT      CAW    3 CAG  CAH  CAX
CONECT      CAX    3 CAI  CAU  CAW
CONECT      CBA    4 CAL  CAM  CAO  HBA
CONECT      H2     1 C2
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAS    1 NAS
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HBA    1 CBA
END   
HET    BK3             52
HETNAM     BK3 3-(naphthalen-1-ylmethyl)-1-(piperidin-4-ylmethyl)-1H-p
HETNAM   2 BK3 yrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK3    C22 H24 N6

RESIDUE   BK4     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAY
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CAX  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAF    3 CAH  CAP  HAF
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      CAK    3 CAQ  CAU  HAK
CONECT      NAN    2 CAS  NAY
CONECT      OAO    2 CAA  CAP
CONECT      CAP    3 CAF  CAJ  OAO
CONECT      CAQ    3 CAG  CAK  CAS
CONECT      CAS    3 C5   NAN  CAQ
CONECT      CAT    3 CAI  CAJ  CAU
CONECT      CAU    3 CAH  CAK  CAT
CONECT      CAX    4 CAB  CAC  NAY  HAX
CONECT      NAY    3 C4   NAN  CAX
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAX    1 CAX
END   
HET    BK4             44
HETSYN     BK4 RM-1-87
HETNAM     BK4 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazol
HETNAM   2 BK4 o[3,4-d]pyrimidin-4-amine
FORMUL      BK4    C19 H19 N5 O1

RESIDUE   BK5     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAZ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C6  HNAD HNAA
CONECT      CAE    3 CAG  CAQ  HAE
CONECT      CAF    3 CAH  CAR  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAJ    3 CAQ  CAU  HAJ
CONECT      CAK    3 CAR  CAV  HAK
CONECT      CAL    4 CAA  OAP  HAL HALA
CONECT      NAO    2 CAT  NAZ
CONECT      OAP    2 CAL  CAQ
CONECT      CAQ    3 CAE  CAJ  OAP
CONECT      CAR    3 CAF  CAK  CAT
CONECT      CAT    3 C5   NAO  CAR
CONECT      CAU    3 CAH  CAJ  CAV
CONECT      CAV    3 CAG  CAK  CAU
CONECT      CAY    4 CAB  CAC  NAZ  HAY
CONECT      NAZ    3 C4   NAO  CAY
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAY    1 CAY
END   
HET    BK5             47
HETSYN     BK5 RM-1-89
HETNAM     BK5 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo
HETNAM   2 BK5 [3,4-d]pyrimidin-4-amine
FORMUL      BK5    C20 H21 N5 O1

RESIDUE   BK6     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBC
CONECT      C5     3 C4   C6   CAW
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      NAB    3 C6  HNAB HNAA
CONECT      CAC    3 CAE  CAT  HAC
CONECT      CAD    3 CAF  CAU  HAD
CONECT      CAE    3 CAC  CAY  HAE
CONECT      CAF    3 CAD  CAX  HAF
CONECT      CAH    3 CAT  CAX  HAH
CONECT      CAI    3 CAU  CAY  HAI
CONECT      CAJ    4 CAL  NAR  HAJ HAJA
CONECT      CAK    4 CAM  NAR  HAK HAKA
CONECT      CAL    4 CAJ  CBB  HAL HALA
CONECT      CAM    4 CAK  CBB  HAM HAMA
CONECT      CAN    4 CBB  NBC  HAN HANA
CONECT      NAQ    2 CAW  NBC
CONECT      NAR    3 CAJ  CAK HNAR
CONECT      OAS    2 CAA  CAT
CONECT      CAT    3 CAC  CAH  OAS
CONECT      CAU    3 CAD  CAI  CAW
CONECT      CAW    3 C5   NAQ  CAU
CONECT      CAX    3 CAF  CAH  CAY
CONECT      CAY    3 CAE  CAI  CAX
CONECT      CBB    4 CAL  CAM  CAN  HBB
CONECT      NBC    3 C4   CAN  NAQ
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAR    1 NAR
CONECT      HBB    1 CBB
END   
HET    BK6             53
HETSYN     BK6 RM-1-130
HETNAM     BK6 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1
HETNAM   2 BK6 H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK6    C22 H24 N6 O1

RESIDUE   BK7     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBD
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   NAB
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      NAB    3 C6  HNAB HNAA
CONECT      CAC    3 CAE  CAU  HAC
CONECT      CAD    3 CAF  CAV  HAD
CONECT      CAE    3 CAC  CAZ  HAE
CONECT      CAF    3 CAD  CAY  HAF
CONECT      CAH    3 CAU  CAY  HAH
CONECT      CAI    3 CAV  CAZ  HAI
CONECT      CAJ    4 CAA  OAT  HAJ HAJA
CONECT      CAK    4 CAM  NAS  HAK HAKA
CONECT      CAL    4 CAN  NAS  HAL HALA
CONECT      CAM    4 CAK  CBC  HAM HAMA
CONECT      CAN    4 CAL  CBC  HAN HANA
CONECT      CAO    4 CBC  NBD  HAO HAOA
CONECT      NAR    2 CAX  NBD
CONECT      NAS    3 CAK  CAL HNAS
CONECT      OAT    2 CAJ  CAU
CONECT      CAU    3 CAC  CAH  OAT
CONECT      CAV    3 CAD  CAI  CAX
CONECT      CAX    3 C5   NAR  CAV
CONECT      CAY    3 CAF  CAH  CAZ
CONECT      CAZ    3 CAE  CAI  CAY
CONECT      CBC    4 CAM  CAN  CAO  HBC
CONECT      NBD    3 C4   CAO  NAR
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBC    1 CBC
END   
HET    BK7             56
HETSYN     BK7 RM-1-132
HETNAM     BK7 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H
HETNAM   2 BK7 -pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      BK7    C23 H26 N6 O1

RESIDUE   BKA     22
CONECT      O3     1 C3
CONECT      C3     3 O3   C2   C4
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    BKA             22
HETNAM     BKA 3-oxoheptanoic acid
FORMUL      BKA    C7 H12 O3

RESIDUE   BL0     23
CONECT      CA1    4 NA1  HA1 HA1A HA1B
CONECT      NA1    3 CA1  CA2  CA3
CONECT      CA2    4 NA1  HA2 HA2A HA2B
CONECT      CA3    3 NA1  SA1  NA2
CONECT      SA1    2 CA3  CA4
CONECT      NA2    2 CA3  NA3
CONECT      NA3    2 NA2  CA4
CONECT      CA4    3 SA1  NA3  CA5
CONECT      CA5    4 CA4  SA2  HA5 HA5A
CONECT      SA2    4 CA5  OA1  NA4  OA2
CONECT      OA1    1 SA2
CONECT      NA4    3 SA2 HNA4 HNAA
CONECT      OA2    1 SA2
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT     HA1B    1 CA1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT     HA2B    1 CA2
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HNA4    1 NA4
CONECT     HNAA    1 NA4
END   
HET    BL0             23
HETSYN     BL0 2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonam
HETSYN   2 BL0 ide
HETNAM     BL0 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfo
HETNAM   2 BL0 namide
FORMUL      BL0    C5 H10 N4 O2 S2

RESIDUE   BL1     40
CONECT      OAW    1 SAX
CONECT      SAX    4 OAW  NAS  OAV  CAO
CONECT      NAS    3 SAX H1AS H2AS
CONECT      OAV    1 SAX
CONECT      CAO    3 SAX  CAM  CAJ
CONECT      CAM    3 CAO  CAL  HAM
CONECT      CAJ    3 CAO CLAQ  CAC
CONECT     CLAQ    1 CAJ
CONECT      CAC    3 CAJ  CAN  HAC
CONECT      CAN    3 CAC  CAL  HAN
CONECT      CAL    3 CAM  CAN  CAK
CONECT      CAK    3 CAL  OAU  NAR
CONECT      OAU    1 CAK
CONECT      NAR    3 CAK  NAT HNAR
CONECT      NAT    3 NAR  CAI  CAA
CONECT      CAI    4 NAT  CAP  CAF  HAI
CONECT      CAP    4 CAI H1AP H2AP H3AP
CONECT      CAA    3 NAT  CAB  CAD
CONECT      CAB    3 CAA  CAF  CAE
CONECT      CAF    4 CAI  CAB H1AF H2AF
CONECT      CAD    3 CAA  CAH  HAD
CONECT      CAH    3 CAD  CAG  HAH
CONECT      CAG    3 CAH  CAE  HAG
CONECT      CAE    3 CAB  CAG  HAE
CONECT     H1AS    1 NAS
CONECT     H2AS    1 NAS
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT      HAN    1 CAN
CONECT     HNAR    1 NAR
CONECT      HAI    1 CAI
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     H3AP    1 CAP
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    BL1             40
HETSYN     BL1 Indapamide
HETNAM     BL1 4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-
HETNAM   2 BL1 sulfamoylbenzamide
FORMUL      BL1    C16 H16 Cl1 N3 O3 S1

RESIDUE   BL2     37
CONECT      O1     1 CX
CONECT      CX     3 O1   O2   N
CONECT      O2     2 CX   CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H1   H2   H3
CONECT      C2     4 CT   H4   H5   H6
CONECT      C3     4 CT   H7   H8   H9
CONECT      N      3 CX   CA   H10
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H12  H13
CONECT      CG     4 CB   CD1  CD2  H14
CONECT      CD1    4 CG   H15  H16  H17
CONECT      CD2    4 CG   H18  H19  H20
CONECT      OXT    2 C    H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 N
CONECT      H11    1 CA
CONECT      H12    1 CB
CONECT      H13    1 CB
CONECT      H14    1 CG
CONECT      H15    1 CD1
CONECT      H16    1 CD1
CONECT      H17    1 CD1
CONECT      H18    1 CD2
CONECT      H19    1 CD2
CONECT      H20    1 CD2
CONECT      H21    1 OXT
END   
HET    BL2             37
HETNAM     BL2 N-(tert-butoxycarbonyl)-L-leucine
FORMUL      BL2    C11 H21 N1 O4

RESIDUE   BL3     77
CONECT      NA     3 C1A  C4A  HNA
CONECT      NB     3 C1B  C4B  HNB
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HNC
CONECT      OC     1 C1C
CONECT      ND     2 C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA HO1A
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   OC   C2C
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CAB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD HO2D
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CMB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   OB   C3B
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C2B  CBB  HAB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C3B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      HNA    1 NA
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT     HO1A    1 O1A
CONECT     HO2D    1 O2D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    BL3             77
HETSYN     BL3 BILIVERDIN XIII ALPHA
HETNAM     BL3 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy
HETNAM   2 BL3 l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid
HETNAM   3 BL3 ene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-y
HETNAM   4 BL3 lidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      BL3    C33 H34 N4 O6

RESIDUE   BL4     38
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   O1   C2   C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   C12  C11
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C11    3 C3   N1   N2
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   C18
CONECT      C18    4 C6   H18 H18A H18B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    BL4             38
HETSYN     BL4 S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-p
HETSYN   2 BL4 yrrolo[2,3-b]quinolin-4-one
HETNAM     BL4 (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-
HETNAM   2 BL4 4H-pyrrolo[2,3-b]quinolin-4-one
FORMUL      BL4    C18 H16 N2 O2

RESIDUE   BL5    112
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N16  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14 H151 H152
CONECT      N16    3 C10  C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C19  N25 H241 H242
CONECT      N25    3 C24  N26  H25
CONECT      N26    3 N25  C27  H26
CONECT      C27    4 N26  C32 H271 H272
CONECT      C32    4 C27  C31  C34  H32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29 H281 H282 H283
CONECT      C34    3 C32  O33  N35
CONECT      O33    1 C34
CONECT      N35    3 C34  C41  H35
CONECT      C41    4 N35  C40  C43  H41
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37 H361 H362
CONECT      C43    3 C41  O42  N44
CONECT      O42    1 C43
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 N44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H32    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 N35
CONECT      H41    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT      H44    1 N44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    BL5            112
HETNAM     BL5 2-{N'-[2-(5-AMINO-1-PHENYLCARBAMOYL-PENTYLCARBAMOYL)-HE
HETNAM   2 BL5 XYL]-HYDRAZINOMETHYL}-HEXANOIC ACID(5-AMINO-1-PHENYLCAR
HETNAM   3 BL5 BAMOYL-PENTYL)-AMIDE
FORMUL      BL5    C38 H62 N8 O4

RESIDUE   BL6     38
CONECT      C5     3 C4   C6   C10
CONECT      C4     3 C5   C3   O2
CONECT      C3     4 C4   C2   C11  O1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C9   C18  C7
CONECT      C10    3 C5   N2   C9
CONECT      C11    3 C3   N1   N2
CONECT      C12    3 C13  C17  N1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C17    3 C12  C16  H17
CONECT      O2     1 C4
CONECT      O1     2 C3   HO1
CONECT      N1     3 C1   C11  C12
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N2     2 C10  C11
CONECT      C9     3 C8   C10  H9
CONECT      C18    4 C8   H18 H18A H18B
CONECT      C7     3 C6   C8   H7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H7     1 C7
END   
HET    BL6             38
HETSYN     BL6 S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-p
HETSYN   2 BL6 yrrolo[2,3-b]quinolin-4-one
HETNAM     BL6 (3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-
HETNAM   2 BL6 4H-pyrrolo[2,3-b]quinolin-4-one
FORMUL      BL6    C18 H16 N2 O2

RESIDUE   BL7     35
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   O1   C2   C11
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     3 C1   C12  C11
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C11    3 C3   N1   N2
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C5   C9
CONECT      C5     3 C4   C10  C6
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    BL7             35
HETSYN     BL7 (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrro
HETSYN   2 BL7 l[2,3-B]quinolin-4-one
HETNAM     BL7 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrol
HETNAM   2 BL7 o[2,3-b]quinolin-4-one
FORMUL      BL7    C17 H14 N2 O2

RESIDUE   BLA     77
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      OB     1 C4B
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      OC     1 C1C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    BLA             77
HETNAM     BLA BILIVERDINE IX ALPHA
FORMUL      BLA    C33 H34 N4 O6

RESIDUE   BLB    183
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  NR  H531 H532
CONECT      C54    3 NR   NS   NT
CONECT      NR     3 C53  C54  HNR
CONECT      NS     3 C54 HNS1 HNS2
CONECT      NT     3 C54 HNT1 HNT2
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HNR    1 NR
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLB            183
HETNAM     BLB BLEOMYCIN B2
FORMUL      BLB    C55 H85 N20 O21 S2 1+

RESIDUE   BLD     82
CONECT      C01    4 C02  C10 H101 H201
CONECT      C02    4 C01  O02  C03  H02
CONECT      O02    2 C02 HO02
CONECT      C03    4 C02  O03  C04  H03
CONECT      O03    2 C03 HO03
CONECT      C04    4 C03  C05 H104 H204
CONECT      C05    4 C04  C06  C10  H05
CONECT      C06    3 C05  O06  O07
CONECT      O06    1 C06
CONECT      C07    4 O07  C08 H107 H207
CONECT      O07    2 C06  C07
CONECT      C08    4 C07  C09  C14  H08
CONECT      C09    4 C08  C10  C11  H09
CONECT      C10    4 C01  C05  C09  C19
CONECT      C11    4 C09  C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C08  C13  C15  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H118 H218 H318
CONECT      C19    4 C10 H119 H219 H319
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H121 H221 H321
CONECT      C22    4 C20  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23 HO23
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H126 H226 H326
CONECT      C27    4 C25 H127 H227 H327
CONECT      C28    4 C24 H128 H228 H328
CONECT     H101    1 C01
CONECT     H201    1 C01
CONECT      H02    1 C02
CONECT     HO02    1 O02
CONECT      H03    1 C03
CONECT     HO03    1 O03
CONECT     H104    1 C04
CONECT     H204    1 C04
CONECT      H05    1 C05
CONECT     H107    1 C07
CONECT     H207    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT      H17    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H326    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H328    1 C28
END   
HET    BLD             82
HETSYN     BLD (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)
HETSYN   2 BLD -3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7
HETSYN   3 BLD a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxep
HETSYN   4 BLD in-3-one
HETNAM     BLD Brassinolide
FORMUL      BLD    C28 H48 O6

RESIDUE   BLE     23
CONECT      CA     4 CB   N    B    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   H    HN2
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BLE             23
HETNAM     BLE LEUCINE BORONIC ACID
FORMUL      BLE    C5 H14 B1 N1 O2

RESIDUE   BLF     69
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C13
CONECT      CL2    1 C40
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   N6   C10
CONECT      N6     3 C5   C8   HN6
CONECT      C8     3 N6   C9   C46
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C2   C11  H13
CONECT      C15    3 C9   N16  C20
CONECT      N16    3 C15  C17  C32
CONECT      C17    3 N16  N19  H17
CONECT      N19    2 C17  C20
CONECT      C20    3 C15  N19  C21
CONECT      C21    3 C20  C22  C30
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C21  C28  H30
CONECT      C32    4 N16  C35  H32 H32A
CONECT      C35    3 C32  C36  C43
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 CL2  C38  C41
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C35  C41  H43
CONECT      C46    3 C8   O47  N48
CONECT      O47    1 C46
CONECT      N48    3 C46  C50 HN48
CONECT      C50    4 N48  C53  H50 H50A
CONECT      C53    4 C50  N56  H53 H53A
CONECT      N56    3 C53  C57  C67
CONECT      C57    4 N56  C60  H57 H57A
CONECT      C60    4 C57  O63  H60 H60A
CONECT      O63    2 C60  C64
CONECT      C64    4 O63  C67  H64 H64A
CONECT      C67    4 N56  C64  H67 H67A
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT     HN48    1 N48
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT      HN6    1 N6
END   
HET    BLF             69
HETNAM     BLF 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y
HETNAM   2 BLF l]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
FORMUL      BLF    C31 H29 Cl2 N5 O2

RESIDUE   BLG     65
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   CB
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S4
CONECT      S4     4 O4   O41  O42  O43
CONECT      O41    1 S4
CONECT      O42    1 S4
CONECT      O43    2 S4  HO43
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      CA     4 CB   N    C9   HA
CONECT      CB     4 O1   CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   N    C10  HD
CONECT      N      4 CA   CD   HN1 HN2A
CONECT      C9     4 CA   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      C10    3 CD   O10  N3
CONECT      O10    1 C10
CONECT      N3     3 C10  C11  HN3
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  S   H121 H122
CONECT      S      4 C12  OS1  OS2  OS3
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      OS3    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO3    1 O3
CONECT     HO43    1 O43
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HOS3    1 OS3
END   
HET    BLG             65
HETSYN     BLG BULGECIN A
HETNAM     BLG 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDRO
HETNAM   2 BLG XY-L-PROLINE-TAURINE
FORMUL      BLG    C16 H30 N3 O14 S2 1+

RESIDUE   BLI     66
CONECT      N1     3 C1   C5   C01
CONECT      C1     4 N1   C2   C06  H11
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   S1
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 N1   C4   O11
CONECT      O11    1 C5
CONECT      C01    4 N1   C09  C03 H011
CONECT      C09    3 C01  O09  N10
CONECT      O09    1 C09
CONECT      N10    3 C09  C1' H101
CONECT      C03    4 C01  C06 H031 H032
CONECT      C06    4 C1   C03 H061 H062
CONECT      S1     4 N3   O2   C02  O1
CONECT      O2     1 S1
CONECT      C02    4 S1   C6B H021 H022
CONECT      O1     1 S1
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4' H2'1
CONECT      C3'    4 C2'  C7' H3'1 H3'2
CONECT      C7'    4 C3'  N1' H7'1 H7'2
CONECT      C4'    4 C2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  N1' H5'1 H5'2
CONECT      N1'    3 C7'  C5'  C6'
CONECT      C6'    3 N1'  N2'  N3'
CONECT      N2'    3 C6' HN21 HN22
CONECT      N3'    2 C6'  O3'
CONECT      O3'    2 N3' HO31
CONECT      C6B    3 C02  C1B  C5B
CONECT      C1B    3 C6B  C2B H1A1
CONECT      C2B    3 C1B  C3B H2A1
CONECT      C3B    3 C2B  C4B H3A1
CONECT      C4B    3 C3B  C5B H4A1
CONECT      C5B    3 C6B  C4B H5A1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H011    1 C01
CONECT     H101    1 N10
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HO31    1 O3'
CONECT     H1A1    1 C1B
CONECT     H2A1    1 C2B
CONECT     H3A1    1 C3B
CONECT     H4A1    1 C4B
CONECT     H5A1    1 C5B
END   
HET    BLI             66
HETNAM     BLI 4-OXO-2-PHENYLMETHANESULFONYL-OCTAHYDRO-PYRROLO[1,2-A]P
HETNAM   2 BLI YRAZINE-6-CARBOXYLIC ACID [1-(N-HYDROXYCARBAMIMIDOYL)-P
HETNAM   3 BLI IPERIDIN-4-YLMETHYL]-AMIDE
FORMUL      BLI    C22 H32 N6 O5 S1

RESIDUE   BLK     73
CONECT      CT1    4 CT   H1   H2   H3
CONECT      CT     4 CT1  CT2  CT3  O2
CONECT      CT2    4 CT   H4   H5   H6
CONECT      CT3    4 CT   H7   H8   H9
CONECT      O2     2 CT   CZ
CONECT      CZ     3 O2   O1   NZ
CONECT      O1     1 CZ
CONECT      NZ     3 CZ   CE   H10
CONECT      CE     4 NZ   CD   H11  H12
CONECT      CD     4 CE   CG   H13  H14
CONECT      CG     4 CD   CB   H15  H16
CONECT      CB     4 CG   CA   H17  H18
CONECT      CA     4 CB   N    C    H19
CONECT      N      3 CA   H20  H21
CONECT      C      3 CA   O    O3P
CONECT      O      1 C
CONECT      O3P    2 C    P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H23
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H24  H25
CONECT      C4'    4 C5'  O4'  C3'  H26
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H27
CONECT      O3'    2 C3'  H28
CONECT      C2'    4 C3'  O2'  C1'  H29
CONECT      O2'    2 C2'  H30
CONECT      C1'    4 O4'  C2'  N9   H31
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H32
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H33
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H34  H35
CONECT      H1     1 CT1
CONECT      H2     1 CT1
CONECT      H3     1 CT1
CONECT      H4     1 CT2
CONECT      H5     1 CT2
CONECT      H6     1 CT2
CONECT      H7     1 CT3
CONECT      H8     1 CT3
CONECT      H9     1 CT3
CONECT      H10    1 NZ
CONECT      H11    1 CE
CONECT      H12    1 CE
CONECT      H13    1 CD
CONECT      H14    1 CD
CONECT      H15    1 CG
CONECT      H16    1 CG
CONECT      H17    1 CB
CONECT      H18    1 CB
CONECT      H19    1 CA
CONECT      H20    1 N
CONECT      H21    1 N
xxCONECT      H23    1 O2P
CONECT      H24    1 C5'
CONECT      H25    1 C5'
CONECT      H26    1 C4'
CONECT      H27    1 C3'
CONECT      H28    1 O3'
CONECT      H29    1 C2'
CONECT      H30    1 O2'
CONECT      H31    1 C1'
CONECT      H32    1 C8
CONECT      H33    1 C2
CONECT      H34    1 N6
CONECT      H35    1 N6
END   
HET    BLK             73
HETNAM     BLK [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)
HETNAM   2 BLK oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-
HETNAM   3 BLK 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
FORMUL      BLK    C21 H34 N7 O10 P1

RESIDUE   BLL     92
CONECT      C01    3 C02  C06  C23
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C26  H15
CONECT      C16    4 C15  C17  O25  H16
CONECT      C17    4 C16  C18  O24  H17
CONECT      C18    4 C17  C19  C22  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C39  H21
CONECT      C22    4 C18  C23 H221 H222
CONECT      C23    4 C01  C22 H231 H232
CONECT      O24    2 C17  H24
CONECT      O25    2 C16  H25
CONECT      C26    3 C15  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C35  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C30  C37  C38
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  H34
CONECT      C35    4 C29  O36  C38  H35
CONECT      O36    2 C35  H36
CONECT      C37    3 C31  C34  H37
CONECT      C38    4 C31  C35 H381 H382
CONECT      C39    4 N21  C40  C46  H39
CONECT      C40    3 C39  C41  C42
CONECT      C41    3 C40  C45  C48
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C41  C44  H45
CONECT      C46    4 C39  O47  C48  H46
CONECT      O47    2 C46  H47
CONECT      C48    4 C41  C46 H481 H482
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 O47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    BLL             92
HETNAM     BLL (2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-
HETNAM   2 BLL 2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANE
HETNAM   3 BLL DIAMIDE
FORMUL      BLL    C40 H44 N2 O6

RESIDUE   BLM    181
CONECT      NA     3 C1   HA2  HA1
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NB     3 C2   HB1  HB2
CONECT      ND     3 C4   HD2  HD1
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HF2  HF1
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33  HO2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HCB  HCC  HCA
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDB  HDC  HDA
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H2E  H2X
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  S53 H521 H522
CONECT      S53    4 C52  C55  C54  H53
CONECT      C55    4 S53 H551 H552 H553
CONECT      C54    4 S53 H541 H542 H543
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70 HNQ1 HNQ2
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66 H661 H662
CONECT      HA2    1 NA
CONECT      HA1    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HD2    1 ND
CONECT      HD1    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF2    1 NF
CONECT      HF1    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT      HO2    1 OH2
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HCA    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HDA    1 CD
CONECT      HNM    1 NM
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 S53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT     HO66    1 O66
CONECT     H661    1 C66
CONECT     H662    1 C66
END   
HET    BLM            181
HETSYN     BLM N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE
HETNAM     BLM BLEOMYCIN A2
FORMUL      BLM    C55 H85 N17 O21 S3

RESIDUE   BLN     59
CONECT      C1     3 O1   N1   N
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C2   O2  HC31 HC32
CONECT      C5     4 C6   O2  HC51 HC52
CONECT      C6     4 C5   N1  HC61 HC62
CONECT      O1     1 C1
CONECT      O2     2 C3   C5
CONECT      N1     3 C1   C2   C6
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD1  CD2  HCG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      CB'    4 OG   CA' HB'1 HB'2
CONECT      N'     3 C    CA'  HN'
CONECT      OG     2 CB'  CD
CONECT      CD     4 OG   C1' HCD1 HCD2
CONECT      C1'    3 CD   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C2'  C4' H3'C
CONECT      C4'    3 C3'  C5' H4'C
CONECT      C5'    3 C4'  C6' H5'C
CONECT      C6'    3 C1'  C5' H6'C
CONECT      C'     2 N40  CA'
CONECT      N40    1 C'
CONECT      CA'    4 CB'  N'   C'  HA'C
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCG    1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HN'    1 N'
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
CONECT     H4'C    1 C4'
CONECT     H5'C    1 C5'
CONECT     H6'C    1 C6'
CONECT     HA'C    1 CA'
END   
HET    BLN             59
HETNAM     BLN MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-
HETNAM   2 BLN ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
FORMUL      BLN    C21 H30 N4 O4

RESIDUE   BLO     55
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N6
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  N9   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C14  C13
CONECT      C14    3 N12  N15  N14
CONECT      N15    2 C14  H15
CONECT      N14    3 C14 H141 H142
CONECT      C13    4 N12 H131 H132 H133
CONECT      N9     3 C9  HN91 HN92
CONECT      N6     3 C7   C4'  HN6
CONECT      C4'    4 N6   C3'  C5'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O3   O4
CONECT      O3     2 C6'  HO3
CONECT      O4     1 C6'
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O1   N3
CONECT      O1     2 C4   HO1
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 N15
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HN6    1 N6
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      HO3    1 O3
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
END   
HET    BLO             55
HETSYN     BLO DEAMINOHYDROXY BLASTICIDIN-S
HETNAM     BLO 1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)
HETNAM   2 BLO AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-E
HETNAM   3 BLO NOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE
FORMUL      BLO    C17 H25 N7 O6

RESIDUE   BLP     52
CONECT      O8     1 N5
CONECT      N5     3 O8   O7   C16
CONECT      O7     1 N5
CONECT      C16    3 N5   C15  C11
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    3 C11  O6   N4
CONECT      O6     1 C10
CONECT      N4     3 C10  C9   HN4
CONECT      C9     4 N4   C8   H91  H92
CONECT      C8     3 C9   O5   N3
CONECT      O5     1 C8
CONECT      N3     3 C8   N2   HN3
CONECT      N2     3 N3   C7   HN2
CONECT      C7     4 N2   C6   H71  H72
CONECT      C6     3 C7   C17  C4
CONECT      C17    3 C6   O9   C2
CONECT      O9     2 C17  HO9
CONECT      C2     3 C17  C1   N1
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C4     3 C6   C3   C5
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C2   C3
CONECT      C5     4 C4   O1   H51  H52
CONECT      O1     2 C5   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    BLP             52
HETNAM     BLP (5-HYDROXY-6-METHYL-4-((2-(2-(2-NITROBENZAMIDO)ACETYL)H
HETNAM   2 BLP YDRAZINYL)METHYL)PYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHA
HETNAM   3 BLP TE
FORMUL      BLP    C17 H20 N5 O9 P1

RESIDUE   BLQ     41
CONECT      CAA    3 CAB  CAF  NAS
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  OAU
CONECT      CAE    3 CAD  CAF  CAH
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAM  CAQ  HAG
CONECT      CAH    3 CAE  OAV  OAW
CONECT      CAI    3 CAP  NAT  OAY
CONECT      CAJ    4 CAL  NAT  HAJ HAJA
CONECT      CAK    3 CAL  OAX  OAZ
CONECT      CAL    4 CAJ  CAK  HAL HALA
CONECT      CAM    3 CAG  CAN  NAR
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAI  CAO  CAQ
CONECT      CAQ    3 CAG  CAP  HAQ
CONECT      NAR    3 CAM  NAS HNAR
CONECT      NAS    2 CAA  NAR
CONECT      NAT    3 CAI  CAJ HNAT
CONECT      OAU    1 CAD
CONECT      OAV    2 CAH HOAV
CONECT      OAW    1 CAH
CONECT      OAX    1 CAK
CONECT      OAY    1 CAI
CONECT      OAZ    2 CAK HOAZ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HNAR    1 NAR
CONECT     HNAT    1 NAT
CONECT     HOAV    1 OAV
CONECT     HOAZ    1 OAZ
END   
HET    BLQ             41
HETSYN     BLQ balsalazide
HETNAM     BLQ (3E)-3-({4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazono)
HETNAM   2 BLQ -6-oxocyclohexa-1,4-diene-1-carboxylic acid
FORMUL      BLQ    C17 H15 N3 O6

RESIDUE   BLS     56
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14 HN14
CONECT      N15    3 C14 H151 H152
CONECT      HO4    1 O4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HN14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    BLS             56
HETNAM     BLS BLASTICIDIN S
FORMUL      BLS    C17 H26 N8 O5

RESIDUE   BLT     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   SE4  H31  H32
CONECT      SE4    3 C3   C5   C7
CONECT      C5     4 C1   SE4  C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 SE4  C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    BLT             38
HETSYN     BLT DIASTEREOMER OF SELENO-SALACINOL
HETNAM     BLT 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 BLT ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      BLT    C9 H18 O9 S1 Se1 2-

RESIDUE   BLV     77
CONECT      NA     3 C1A  C4A  HA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      OA     1 C1A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHC
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      CHC    3 C4B  C1C  HHC
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      OD     1 C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HA     1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HHC    1 CHC
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    BLV             77
HETNAM     BLV BILIVERDIN IX GAMMA CHROMOPHORE
FORMUL      BLV    C33 H34 N4 O6

RESIDUE   BLY     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      B      3 CA   O    OXT
CONECT      O      2 B    HO
CONECT      OXT    2 B    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    BLY             26
HETNAM     BLY LYSINE BORONIC ACID
FORMUL      BLY    C5 H16 B1 N2 O2 1+

RESIDUE   BLZ     51
CONECT      C1     4 O2   H11  H12 H13A
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C27
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     3 C7   C9   C27
CONECT      C9     3 N8   C10  S23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C22
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  CL2
CONECT      CL2    1 C20
CONECT      C22    3 C11  S23  C24
CONECT      S23    2 C9   C22
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24 H261 H262
CONECT      C27    3 C5   N8   C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C3   C28  O30
CONECT      O30    2 C29  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    BLZ             51
HETNAM     BLZ 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CH
HETNAM   2 BLZ LOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE
FORMUL      BLZ    C22 H20 Cl1 N3 O4 S1

RESIDUE   BM1     35
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  CA   C16
CONECT      CA     4 C15  HA1  HA2  HA3
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    BM1             35
HETSYN     BM1 BM+21.1326
HETNAM     BM1 (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]IS
HETNAM   2 BM1 OINDOL-5(9BH)-ONE
FORMUL      BM1    C17 H15 N1 O1 S1

RESIDUE   BM2     67
CONECT      C27    3 O28  C29  N26
CONECT      O28    1 C27
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  HN2
CONECT      C33    3 N32  N35  N34
CONECT      N35    2 C33  HN5
CONECT      N34    3 C33 HN41 HN42
CONECT      N26    3 C27  C25  HN6
CONECT      C25    4 N26  C24 H251 H252
CONECT      C24    4 C25  N20  C23  H24
CONECT      N20    3 C24  C21  C18
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C24  C22 H231 H232
CONECT      N14    3 C15  S11  HN4
CONECT      C15    4 N14  C18  C16  H15
CONECT      C18    3 N20  C15  O19
CONECT      O19    1 C18
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      S11    4 N14  O13  O12  C1
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C2     3 C1   C9   H2
CONECT      C1     3 S11  C2   C8
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C10  H7
CONECT      C6     3 C5   C10  H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C7   C6   C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HN2    1 N32
CONECT      HN5    1 N35
CONECT     HN41    1 N34
CONECT     HN42    1 N34
CONECT      HN6    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    BM2             67
HETSYN     BM2 BMS-186282
HETNAM     BM2 S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY 
HETNAM   2 BM2 -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRRO
HETNAM   3 BM2 LIDINYL] METHYL]BUTANAMIDE
FORMUL      BM2    C23 H32 N6 O5 S1

RESIDUE   BM3     30
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HB
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HD
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    BM3             30
HETNAM     BM3 2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-MANNOPYRANOSE
FORMUL      BM3    C8 H15 N1 O6

RESIDUE   BM4     99
CONECT      OAU    2 CAS HOAU
CONECT      CAS    3 OAU  CAQ  CAT
CONECT      CAQ    3 CAS  CAO  HAQ
CONECT      CAT    3 CAS  CAR  HAT
CONECT      CAR    3 CAT  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAC
CONECT      CAC    4 CAO  CAM  CAB  CAD
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAB    4 CAC  NAA  HAB HABA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  NAA  HAG HAGA
CONECT      NAA    3 CAB  CAG  CAH
CONECT      CAH    4 NAA  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAV  HAL HALA
CONECT      CAV    4 CAL  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  NAZ  HAY HAYA
CONECT      NAZ    3 CAY  C24  C26
CONECT     HOAU    1 OAU
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      C24    4 NAZ  C37  H39  H40
CONECT      C25    4 C28  C37  H41  H42
CONECT      C26    4 NAZ  C27  H43  H44
CONECT      C27    4 C26  C28  C30  C35
CONECT      C28    4 C25  C27  H45  H46
CONECT      C29    3 C30  C34  H47
CONECT      C30    3 C27  C29  C31
CONECT      C31    3 C30  C32  H48
CONECT      C32    3 C31  C33  O2
CONECT      C33    3 C32  C34  H49
CONECT      C34    3 C29  C33  H50
CONECT      C35    4 C27  C36  H51  H52
CONECT      O2     2 C32  H53
CONECT      C36    4 C35  H54  H55  H56
CONECT      C37    4 C24  C25  H57  H58
CONECT      H39    1 C24
CONECT      H40    1 C24
CONECT      H41    1 C25
CONECT      H42    1 C25
CONECT      H43    1 C26
CONECT      H44    1 C26
CONECT      H45    1 C28
CONECT      H46    1 C28
CONECT      H47    1 C29
CONECT      H48    1 C31
CONECT      H49    1 C33
CONECT      H50    1 C34
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT      H53    1 O2
CONECT      H54    1 C36
CONECT      H55    1 C36
CONECT      H56    1 C36
CONECT      H57    1 C37
CONECT      H58    1 C37
END   
HET    BM4             99
HETNAM     BM4 3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)a
HETNAM   2 BM4 zepan-1-yl]nonyl}azepan-3-yl]phenol
FORMUL      BM4    C37 H58 N2 O2

RESIDUE   BM5     38
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   CA   H3
CONECT      C5     4 S1   N4   C12  C13
CONECT      N4     3 C3   C5   C6
CONECT      C6     3 N4   OE   C7
CONECT      OE     1 C6
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C5   C7   C11
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C12  C10 H111
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      CA     3 C3   OB   OC
CONECT      OB     1 CA
CONECT      OC     2 CA   CD
CONECT      CD     4 OC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    BM5             38
HETSYN     BM5 BM +50.0934
HETNAM     BM5 (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]
HETNAM   2 BM5 ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER
FORMUL      BM5    C18 H15 N1 O3 S1

RESIDUE   BM6     55
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     2 C8   C19
CONECT      O4     2 C8   C20
CONECT      C1     3 O1   O2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 O3   O4   C5   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C13  C16  C21  C22
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C23  C24
CONECT      C19    4 O3   C20 H191 H192
CONECT      C20    4 O4   C19 H201 H202
CONECT      C21    4 C15 H211 H212 H213
CONECT      C22    4 C15 H221 H222 H223
CONECT      C23    4 C18 H231 H232 H233
CONECT      C24    4 C18 H241 H242 H243
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    BM6             55
HETSYN     BM6 BMS649
HETNAM     BM6 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN
HETNAM   2 BM6 -2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID
FORMUL      BM6    C24 H27 O4 1-

RESIDUE   BM9     71
CONECT      C27    3 O28  C29  N26
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  C34  H29
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C35
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 N31  N37  N36
CONECT      N37    2 C35  HN7
CONECT      N36    3 C35 HN61 HN62
CONECT      N26    3 C27  C25  HN6
CONECT      C25    4 N26  C24 H251 H252
CONECT      C24    4 C25  N20  C23  H24
CONECT      N20    3 C24  C21  C18
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C24  C22 H231 H232
CONECT      N14    3 C15  S11  HN4
CONECT      C15    4 N14  C18  C16  H15
CONECT      C18    3 N20  C15  O19
CONECT      O19    1 C18
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  HO7
CONECT      S11    4 N14  O13  O12  C1
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      C2     3 C1   C9   H2
CONECT      C1     3 S11  C2   C8
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C10  H7
CONECT      C6     3 C5   C10  H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C9     3 C2   C3   C10
CONECT      C10    3 C7   C6   C9
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HN7    1 N37
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT      HN6    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN4    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO7    1 O17
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    BM9             71
HETSYN     BM9 BMS-189090
HETNAM     BM9 [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALE
HETNAM   2 BM9 NYLSULFONYL)-L-SERYL]-3-PYRROLIDINYL]METHYL]-3-PIPERIDE
HETNAM   3 BM9 NECARBOXAMIDE
FORMUL      BM9    C25 H34 N6 O5 S1

RESIDUE   BMA     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BMA             24
HETNAM     BMA BETA-D-MANNOSE
FORMUL      BMA    C6 H12 O6

RESIDUE   BMB     92
CONECT      C      3 O    CA   NBE
CONECT      N      3 CA   CAB  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  HB   HBA
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAB    4 N    HAB HABA HABB
CONECT      OAD    1 CBH
CONECT      OAE    1 CBI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAK  CAL  HAG
CONECT      CAH    3 CAM  CAN  HAH
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAJ    3 CAF  CAP  HAJ
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAL    3 CAG  CAR  HAL
CONECT      CAM    3 CAH  CAS  HAM
CONECT      CAN    3 CAH  CAT  HAN
CONECT      CAO    3 CAI  CBJ  HAO
CONECT      CAP    3 CAJ  CBJ  HAP
CONECT      CAQ    3 CAK  CBK  HAQ
CONECT      CAR    3 CAL  CBK  HAR
CONECT      CAS    3 CAM  CBL  HAS
CONECT      CAT    3 CAN  CBL  HAT
CONECT      CAV    4 CAW  NBD  HAV HAVA
CONECT      CAW    4 CAV  CBM  HAW HAWA
CONECT      CAX    4 CAY  CBM  HAX HAXA
CONECT      CAY    4 CAX  CBO  HAY HAYA
CONECT      CAZ    4 CBA  CBO  HAZ HAZA
CONECT      CBA    4 CAZ  CBP HBAA HBAB
CONECT      CBB    4 NBD  CBJ  HBB HBBA
CONECT      NBD    3 CAV  CBB HNBD
CONECT      NBE    3 C    CBQ HNBE
CONECT      NBF    3 CBH  CBR HNBF
CONECT      CBH    3 OAD  NBF  CBP
CONECT      CBI    3 OAE  CBQ  NBS
CONECT      CBJ    3 CAO  CAP  CBB
CONECT      CBK    3 CAQ  CAR  CBR
CONECT      CBL    3 CAS  CAT  CBR
CONECT      CBM    4 CAW  CAX  CBQ  HBM
CONECT      CBO    4 CAY  CAZ  NBS  HBO
CONECT      CBP    4 CBA  CBH  NBS  HBP
CONECT      CBQ    4 NBE  CBI  CBM  HBQ
CONECT      CBR    4 NBF  CBK  CBL  HBR
CONECT      NBS    3 CBI  CBO  CBP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT     HNBF    1 NBF
CONECT      HBM    1 CBM
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
END   
HET    BMB             92
HETNAM     BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmeth
HETNAM   2 BMB yl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahy
HETNAM   3 BMB dro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
FORMUL      BMB    C37 H47 N5 O3

RESIDUE   BMC     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      C10    3 C2   C11  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C15
CONECT      N13    3 C12  N14  C18
CONECT      N14    2 C10  N13
CONECT      C15    3 C12  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C18    4 N13  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H16    1 O16
END   
HET    BMC             28
HETNAM     BMC 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxy
HETNAM   2 BMC lic acid
FORMUL      BMC    C12 H10 N2 O4

RESIDUE   BMD     15
CONECT      C3     4 C2   H33  H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   CA   H12  H11
CONECT      CA     3 C1   OA   NA
CONECT      OA     1 CA
CONECT      NA     3 CA   HN1  HN2
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      HN1    1 NA
CONECT      HN2    1 NA
END   
HET    BMD             15
HETNAM     BMD BUTYRAMIDE
FORMUL      BMD    C4 H9 N1 O1

RESIDUE   BME     10
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      O1     2 C1   HO1
CONECT      S2     2 C2   HS2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      HS2    1 S2
END   
HET    BME             10
HETNAM     BME BETA-MERCAPTOETHANOL
FORMUL      BME    C2 H6 O1 S1

RESIDUE   BMG     44
CONECT      C1     4 C5   C10  C2   H1
CONECT      C3     3 C11  N4   C2
CONECT      C5     4 C1   C6   N4   H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     3 C6   O14  H7
CONECT      C8     4 C6   C9   O15  H8
CONECT      C11    3 C3   O13  O12
CONECT      C17    4 C18  S16  C24  H17
CONECT      C18    4 C17  N19  H18 H18A
CONECT      C20    3 N19  N21  H20
CONECT      C22    3 N23  N21  H22
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      O14    1 C7
CONECT      O15    2 C8  HO15
CONECT      C10    4 C1   H10 H10A H10B
CONECT      N4     3 C3   C5   HN4
CONECT      O13    1 C11
CONECT      O12    1 C11
CONECT      C2     3 C1   C3   S16
CONECT      S16    2 C17  C2
CONECT      C24    4 C17  N23  H24 H24A
CONECT      N23    3 C22  C24  N19
CONECT      N19    3 C18  C20  N23
CONECT      N21    2 C20  C22
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HO15    1 O15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN4    1 N4
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    BMG             44
HETSYN     BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol
HETSYN   2 BMG -4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-
HETSYN   3 BMG 4- methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
HETNAM     BMG (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol
HETNAM   2 BMG -4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy
HETNAM   3 BMG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
FORMUL      BMG    C15 H20 N4 O4 S1

RESIDUE   BMH     47
CONECT      O71    2 C7   H71
CONECT      C7     3 O71  O72  C6
CONECT      O72    1 C7
CONECT      C6     4 C7   C61  C5   H6
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61  H62
CONECT      C62    4 C61 H621 H622 H623
CONECT      C5     4 C6   N4   C1   H5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C31  C2
CONECT      C31    4 C3   O31  O32  H31
CONECT      O31    1 C31
CONECT      O32    2 C31  H32
CONECT      C1     4 C5   C11  C2   H1
CONECT      C11    4 C1  H111 H112 H113
CONECT      C2     3 C3   C1   S21
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23  C27  H22
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  N28
CONECT      C25    3 N24  N26  H25
CONECT      N28    3 N24  C27  C29
CONECT      C27    4 C22  N28 H271 H272
CONECT      C29    3 N28  N26  H29
CONECT      N26    2 C25  C29
CONECT      H71    1 O71
CONECT      H6     1 C6
CONECT      H61    1 C61
CONECT      H62    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT      H1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
END   
HET    BMH             47
HETSYN     BMH BIAPENEM (HYDLYZED)
HETNAM     BMH 5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6
HETNAM   2 BMH -(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEP
HETNAM   3 BMH T-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, 
HETNAM   4 BMH (4R-(4ALPHA,5BETA,6BETA(R*)))-
FORMUL      BMH    C15 H22 N4 O5 S1

RESIDUE   BMI     49
CONECT      C      3 O    N1   C10
CONECT      O      1 C
CONECT      N      3 C1   C4   HN
CONECT      N1     3 C    C3   HN1
CONECT      C1     3 N    C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   H3
CONECT      C4     4 N    C8   H41  H42
CONECT      C5     3 C6   C7   H5
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C4   C6   N2
CONECT      N2     2 C8   C9
CONECT      C9     3 C7   N2   H9
CONECT      C10    3 C    C1   C17
CONECT      C11    3 N3   C15  H11
CONECT      C12    3 C13  N3   C20
CONECT      C13    3 C12  C16  H13
CONECT      N3     3 C11  C12  C14
CONECT      C14    3 N3   N4   H14
CONECT      N4     2 C14  C15
CONECT      C15    3 C11  N4   H15
CONECT      C16    3 C13  N6   C18
CONECT      N5     3 C17  C18  HN5
CONECT      C17    3 C10  N5   N6
CONECT      N6     2 C16  C17
CONECT      C18    3 C16  N5   C19
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C12  C19  H20
CONECT      C21    4 C19 H211 H212 H213
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    BMI             49
HETNAM     BMI 3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-
HETNAM   2 BMI 4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
FORMUL      BMI    C22 H19 N7 O1

RESIDUE   BML     13
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      BR4    1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BML             13
HETNAM     BML 4-BROMOPHENOL
FORMUL      BML    C6 H5 Br1 O1

RESIDUE   BMM      5
CONECT      C1     4 BR   H11  H12  H13
CONECT      BR     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BMM              5
HETNAM     BMM BROMOMETHANE
FORMUL      BMM    C1 H3 Br1

RESIDUE   BMN     43
CONECT      C1     3 C2   C6   C1'
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O37
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C4   C21  H20
CONECT      O3'    2 C3' HO3'
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  H23
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O37    2 C6   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     HO3'    1 O3'
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H3'    1 C3'
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    BMN             43
HETNAM     BMN (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5
HETNAM   2 BMN -O-phosphono-D-erythro-pentitol
FORMUL      BMN    C16 H19 O7 P1

RESIDUE   BMO     68
CONECT      N17    3 C19  C1  H171
CONECT      C19    4 N17  C36 H191 H192
CONECT      C36    4 C19  C22 H361 H362
CONECT      C22    4 C36  N20 H221 H222
CONECT      N20    3 C22  C21 HN20
CONECT      C21    3 N20  C27  C30
CONECT      C27    3 C21  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C28  H23
CONECT      C28    3 C27  C23  N29
CONECT      N29    2 C28  C31
CONECT      C31    3 N29  C30  C33
CONECT      C30    3 C21  C31  C34
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C34  C32  H35
CONECT      C32    3 C35  C33  H32
CONECT      C33    3 C31  C32  H33
CONECT      C1     4 N17  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31 H32A
CONECT      N1     3 C3   C4   HN1
CONECT      C4     3 N1   C5   C16
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   N2
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C11  C15
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    BMO             68
HETSYN     BMO 1,3-PROPANEDIAMINE, N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMI
HETSYN   2 BMO NO)PROPYL]
HETNAM     BMO N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-
HETNAM   2 BMO 1,3-DIAMINE
FORMUL      BMO    C32 H31 N5

RESIDUE   BMP     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 N1   C5   O1
CONECT      O1     2 C6   HO1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      HO1    1 O1
END   
HET    BMP             35
HETNAM     BMP 6-HYDROXYURIDINE-5'-PHOSPHATE
FORMUL      BMP    C9 H13 N2 O10 P1

RESIDUE   BMQ     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N1   C5   O1
CONECT      O1     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    BMQ             35
HETNAM     BMQ 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
FORMUL      BMQ    C9 H13 N2 O10 P1

RESIDUE   BMR     53
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O37
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PC     4 O1C  O2C  O3B  O3C
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      O1A    2 PA   H1A
CONECT      O1B    1 PB
CONECT      O1C    1 PC
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C4   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C3   C22  H23
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H2B
CONECT      O2C    2 PC   H2C
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O37    2 C6   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PC
CONECT      O3C    2 PC   H3C
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H38    1 C38
CONECT      H4'    1 C4'
CONECT     H5'A    1 C5'
CONECT     H38A    1 C38
CONECT     H38B    1 C38
xxCONECT      H1A    1 O1A
xxCONECT      H2B    1 O2B
xxCONECT      H2C    1 O2C
xxCONECT      H3C    1 O3C
END   
HET    BMR             53
HETSYN     BMR dNaM-Triphosphate
HETNAM     BMR ((2R,3S,5R)-3-hydroxy-5-(3-methoxynaphthalen-2-yl)methy
HETNAM   2 BMR l-tetrahydrogen-triphosphate
FORMUL      BMR    C16 H21 O13 P3

RESIDUE   BMS     60
CONECT      C5     3 C6   C4   N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HXT
CONECT      O2     1 C1
CONECT      N1     3 C5   C8   H
CONECT      C8     3 N1   C9   O3
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O3     1 C8
CONECT      C15    4 C11  C16  C21  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C15  C22  C25
CONECT      C22    3 C21  N2   H22
CONECT      N2     2 C22  C23
CONECT      C23    3 N2   C24  C26
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C21  C24  H25
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HXT    1 O1
CONECT      H      1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    BMS             60
HETNAM     BMS 4-[(4,4-DIMETHYL-1,2,3,4-TETRAHYDRO-[1,2']BINAPTHALENYL
HETNAM   2 BMS -7-CARBONYL)-AMINO]-BENZOIC ACID
FORMUL      BMS    C29 H26 N2 O3

RESIDUE   BMT     33
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD22 HD23
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    BMT             33
HETNAM     BMT 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
FORMUL      BMT    C10 H19 N1 O3

RESIDUE   BMU     40
CONECT      C1     3 O1   N2   N9
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL6  C7
CONECT      CL6    1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  H9
CONECT      C10    3 N9   C14  N11
CONECT      C14    3 C10  C13  H14
CONECT      C13    3 C14  N12  C16
CONECT      N12    2 C13  N11
CONECT      N11    3 C10  N12  C15
CONECT      C15    4 N11 H151 H152 H153
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C16    4 C13  C17  C18  C19
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    BMU             40
HETNAM     BMU 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-P
HETNAM   2 BMU HENYL)-UREA
FORMUL      BMU    C15 H19 Cl1 N4 O1

RESIDUE   BMV     57
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAZ    3 CAJ  CAK  CAR
CONECT      CAR    4 CAZ  CBE HAR1 HAR2
CONECT      CBE    4 CAR  CAU  NBG  HBE
CONECT      CAU    4 CBE  NBF HAU1 HAU2
CONECT      NBF    3 CAU  CAS  CBD
CONECT      CAS    4 NBF  CBA HAS1 HAS2
CONECT      CBA    3 CAS  CAP  NAW
CONECT      CAP    3 CBA  NAV  HAP
CONECT      NAV    3 CAP  CAO  HAV
CONECT      CAO    3 NAV  NAW  HAO
CONECT      NAW    2 CBA  CAO
CONECT      CBD    3 NBF  CAN  CBB
CONECT      CAN    3 CBD  CAM  HAN
CONECT      CAM    3 CAN  CAY  HAM
CONECT      CAY    3 CAM  CAD  CAQ
CONECT      CAD    2 CAY  NAA
CONECT      NAA    1 CAD
CONECT      CAQ    3 CAY  CBB  HAQ
CONECT      CBB    3 CBD  CAQ  CAT
CONECT      CAT    4 CBB  NBG HAT1 HAT2
CONECT      NBG    3 CBE  CAT  SBH
CONECT      SBH    4 NBG  OAB  OAC  CBC
CONECT      OAB    1 SBH
CONECT      OAC    1 SBH
CONECT      CBC    3 SBH  CAL  SAX
CONECT      CAL    3 CBC  CAH  HAL
CONECT      CAH    3 CAL  CAI  HAH
CONECT      CAI    3 CAH  SAX  HAI
CONECT      SAX    2 CBC  CAI
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBE    1 CBE
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAP    1 CAP
CONECT      HAV    1 NAV
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    BMV             57
HETSYN     BMV BMS-214662
HETNAM     BMV 3-BENZYL-1-(1H-IMIDAZOL-4-YLMETHYL)-4-(THIEN-2-YLSULFON
HETNAM   2 BMV YL)-2,3,4,5-TETRAHYDRO-1H-1,4-BENZODIAZEPINE-7-CARBONIT
HETNAM   3 BMV RILE
FORMUL      BMV    C25 H23 N5 O2 S2

RESIDUE   BMW     53
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   N3   C7
CONECT      N3     2 C2   C5
CONECT      C5     3 N3   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 C2   N6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 N11  C14  N16
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N24
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 N18  C22  H23 H23A
CONECT      N24    2 C17  C25
CONECT      C25    3 C14  N24  C26
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C26  C31  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C27  C30  O32
CONECT      O32    2 C31 HO32
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HO32    1 O32
END   
HET    BMW             53
HETNAM     BMW 3-[7-(1H-benzimidazol-5-yl)-2-(morpholin-4-yl)-6,7-dihy
HETNAM   2 BMW dro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]phenol
FORMUL      BMW    C23 H22 N6 O2

RESIDUE   BMX     35
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H81C H82C H83C
CONECT      N2     3 C2   C7   HB
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O7     1 C7
CONECT      P      4 O6   O19  O17  O18
CONECT      O19    2 P    H19
CONECT      O17    1 P
CONECT      O18    2 P    H18
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT      H3     1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
xxCONECT      H18    1 O18
xxCONECT      H19    1 O19
END   
HET    BMX             35
HETNAM     BMX 2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRA
HETNAM   2 BMX NOSE
FORMUL      BMX    C8 H16 N1 O9 P1

RESIDUE   BMZ     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
CONECT      HO6    1 O6'
END   
HET    BMZ             32
HETNAM     BMZ 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
FORMUL      BMZ    C14 H13 N4 O1 1+

RESIDUE   BN1     28
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   O3   C7
CONECT      O3     2 C5   N2
CONECT      N2     2 O3   C6
CONECT      C6     3 C4   N2   O4
CONECT      O4     2 C6   H7
CONECT      C7     3 C5   N3   N6
CONECT      N3     2 C7   N4
CONECT      N4     3 N3   N5   C8
CONECT      N5     2 N4   N6
CONECT      N6     2 C7   N5
CONECT      C8     4 N4   H8   H9   H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O4
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
END   
HET    BN1             28
HETSYN     BN1 2-ME-TET-AMPA
HETNAM     BN1 (S)-2-AMINO-3-[3-HYDROXY-5-(2-METHYL-2H-TETRAZOL-5-YL)I
HETNAM   2 BN1 SOXAZOL-4-YL]PROPIONIC ACID
FORMUL      BN1    C8 H10 N6 O4

RESIDUE   BN2     52
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  CL2  C12
CONECT      CL2    1 C11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  O5   O4
CONECT      O5     2 C21  HO5
CONECT      O4     1 C21
CONECT      C13    3 C12  CL3  C14
CONECT      CL3    1 C13
CONECT      C14    3 C9   C13  H14
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO5    1 O5
CONECT      H14    1 C14
END   
HET    BN2             52
HETSYN     BN2 7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN2 }-HEPTANOIC ACID
HETNAM     BN2 7-[2,6-DICHLORO-4-({[(2-CHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN2 INO)PHENOXY]HEPTANOIC ACID
FORMUL      BN2    C21 H21 Cl3 N2 O5

RESIDUE   BN3     43
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  CL3
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      CL3    1 C14
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      HO4    1 O4
END   
HET    BN3             43
HETSYN     BN3 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY
HETSYN   2 BN3 }-BUTYRIC ACID
HETNAM     BN3 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AM
HETNAM   2 BN3 INO)PHENOXY]BUTANOIC ACID
FORMUL      BN3    C18 H15 Cl3 N2 O5

RESIDUE   BN4     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O3   C13
CONECT      O3     2 C12  C15
CONECT      C15    4 O3   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C9   C13  C19
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      C19    4 C14 H191 H192 H193
CONECT      C18    3 C17  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      C20    4 C13 H201 H202 H203
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BN4             49
HETSYN     BN4 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHE
HETSYN   2 BN4 NOXY}-BUTYRIC ACID
HETNAM     BN4 4-[4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2,3-
HETNAM   2 BN4 DIMETHYLPHENOXY]BUTANOIC ACID
FORMUL      BN4    C20 H20 Cl2 N2 O5

RESIDUE   BN5     49
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C6   CL1  C2
CONECT      CL1    1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL2
CONECT      N1     3 C7   C8   HN1
CONECT      C7     3 C6   N1   O1
CONECT      O1     1 C7
CONECT      N2     3 C9   C8   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C15    4 C14 H151 H152 H153
CONECT      C12    3 C11  C13  H12
CONECT      O3     2 C16  C13
CONECT      C16    4 O3   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O5   O4
CONECT      O5     2 C20  HO5
CONECT      O4     1 C20
CONECT      C13    3 C12  O3   C14
CONECT      C14    3 C9   C15  C13
CONECT      C8     3 N1   N2   O2
CONECT      O2     1 C8
CONECT      CL2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO5    1 O5
END   
HET    BN5             49
HETSYN     BN5 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY
HETSYN   2 BN5 }-PENTANOIC ACID
HETNAM     BN5 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-ME
HETNAM   2 BN5 THYLPHENOXY]PENTANOIC ACID
FORMUL      BN5    C20 H20 Cl2 N2 O5

RESIDUE   BN6    102
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19 HN18
CONECT      C20    3 O21  N26  N19
CONECT      O21    1 C20
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27 HN26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    2 C33 HO32
CONECT      C33    4 C27  O32  C39  H33
CONECT      O34    1 C39
CONECT      C37    3 N40  C36  O38
CONECT      N40    3 C37  C41 HN40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48 HO49
CONECT      O50    1 C48
CONECT      N19    3 N18  C20  C22
CONECT      N35    3 C36  C39 HN35
CONECT      C36    4 C37  N35 H361 H362
CONECT      O38    1 C37
CONECT      C39    3 C33  O34  N35
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN18    1 N18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     HO49    1 O49
CONECT     HN35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    BN6            102
HETNAM     BN6 (2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL
HETNAM   2 BN6 )-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18
HETNAM   3 BN6 -OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID
FORMUL      BN6    C35 H52 N6 O9

RESIDUE   BNA     46
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   C1A HB11 HB12
CONECT      C1A    3 CB1  C2A  C12
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C11  H4A
CONECT      C11    3 C4A  C5A  C12
CONECT      C5A    3 C11  C6A  H5A
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C12  H8A
CONECT      C12    3 C1A  C11  C8A
CONECT      CB2    4 CA   C1B HB21 HB22
CONECT      C1B    3 CB2  C2B  C14
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C13  H4B
CONECT      C13    3 C4B  C5B  C14
CONECT      C5B    3 C13  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  C14  H8B
CONECT      C14    3 C1B  C13  C8B
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
END   
HET    BNA             46
HETNAM     BNA BIS-(NAPHTHYL-1-METHYL) ACETIC ACID
FORMUL      BNA    C24 H20 O2

RESIDUE   BND     56
CONECT      CY1    4 OX2 HY11 HY12 HY13
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CY1  CX2
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C1G
CONECT      O12    1 C12
CONECT      C1G    3 C12  CD1  CD2
CONECT      CD1    3 C1G  CE1  HD1
CONECT      CE1    3 CD1  C1Z  HE1
CONECT      CD2    3 C1G  CE2  HD2
CONECT      CE2    3 CD2  C1Z  HE2
CONECT      C1Z    3 CE1  CE2  H1Z
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY13    1 CY1
CONECT      H1B    1 O1B
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      H1Z    1 C1Z
END   
HET    BND             56
HETNAM     BND ME-A-N-BENZOYL-AMINO-9-DEOXY-NEU5AC
FORMUL      BND    C19 H26 N2 O9

RESIDUE   BNE     68
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     3 C1   N8   O9
CONECT      C4     4 C1   C10  H41  H42
CONECT      C5     4 C1   C11  H51  H52
CONECT      C6     3 C2   C12  H61
CONECT      C7     3 C2   C13  H71
CONECT      N8     3 C3   C14  C15
CONECT      O9     1 C3
CONECT      C10    4 C4   C16 H101 H102
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    3 C6   O17  C18
CONECT      C13    3 C7   C18 H131
CONECT      C14    4 N8   C16 H141 H142
CONECT      C15    4 N8  H151 H152 H153
CONECT      C16    4 C10  C14 H161 H162
CONECT      O17    2 C12  C19
CONECT      C18    3 C12  C13 H181
CONECT      C19    3 O17  C20  C21
CONECT      C20    3 C19  C22  C23
CONECT      C21    3 C19  C24 H211
CONECT      C22    3 C20  C25 H221
CONECT      C23    2 C20  N26
CONECT      C24    3 C21  C25  C27
CONECT      C25    3 C22  C24 H251
CONECT      N26    1 C23
CONECT      C27    4 C24  C28  C29  N30
CONECT      C28    3 C27  N31  C32
CONECT      C29    4 C27 H291 H292 H293
CONECT      N30    3 C27 H301 H302
CONECT      N31    3 C28  C33  C34
CONECT      C32    3 C28  NZ  H321
CONECT      C33    3 N31  NZ  H331
CONECT      C34    4 N31 H341 H342 H343
CONECT      NZ     2 C32  C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H251    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    BNE             68
HETNAM     BNE 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1
HETNAM   2 BNE -AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRIL
HETNAM   3 BNE E
FORMUL      BNE    C28 H33 N5 O2

RESIDUE   BNF     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      C12    4 C5   N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O16  H14
CONECT      O16    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C14
END   
HET    BNF             19
HETNAM     BNF N-BENZYLFORMAMIDE
FORMUL      BNF    C8 H9 N1 O1

RESIDUE   BNG     51
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    BNG             51
HETNAM     BNG B-NONYLGLUCOSIDE
FORMUL      BNG    C15 H30 O6

RESIDUE   BNH    101
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5  H41A  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 C19  O21  N26
CONECT      O21    1 C20
CONECT      C22    4 C19  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      N26    3 C20  C27  H26
CONECT      C27    4 N26  C28  C33  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C29  C30 H311 H312
CONECT      O32    1 C33
CONECT      C33    3 C27  O32  C35
CONECT      O34    1 C35
CONECT      C35    3 C33  O34  N36
CONECT      N36    3 C35  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H40
CONECT      C41    4 N40  C42  C48  H41
CONECT      C42    3 C41  C43  C44
CONECT      C43    3 C42  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C47  H45
CONECT      C46    3 C44  C47  H46
CONECT      C47    3 C45  C46  H47
CONECT      C48    3 C41  O49  O50
CONECT      O49    2 C48  H49
CONECT      O50    1 C48
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 N40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H49    1 O49
END   
HET    BNH            101
HETNAM     BNH [(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}
HETNAM   2 BNH -3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL
HETNAM   3 BNH }GLYCYL)AMINO](PHENYL)ACETIC ACID
FORMUL      BNH    C36 H51 N5 O9

RESIDUE   BNI     45
CONECT      C1     3 C10  O2   N17
CONECT      C10    4 C1   C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   C4   S1  H21A
CONECT      C6     4 C5   S1   H61  H62
CONECT      C4     4 C2   C5   N2   HC4
CONECT      C5     4 C6   C4   N1   HC5
CONECT      C3     3 O3   N1   N2
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT      N1     3 C5   C3  HN11
CONECT      N2     3 C4   C3  HN21
CONECT      S1     2 C2   C6
CONECT      N17    3 C1   C18 H171
CONECT      C18    3 N17  C20  C24
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      N25    3 C22  O26  O27
CONECT      O26    1 N25
CONECT      O27    1 N25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H21A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HN11    1 N1
CONECT     HN21    1 N2
CONECT     H171    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    BNI             45
HETSYN     BNI BIOTINYL P-NITROANILINE
HETNAM     BNI 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOI
HETNAM   2 BNI C ACID (4-NITRO-PHENYL)-AMIDE
FORMUL      BNI    C16 H20 N4 O4 S1

RESIDUE   BNL     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C2   C15  C17
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    BNL             22
HETNAM     BNL BIPHENYL
FORMUL      BNL    C12 H10

RESIDUE   BNN     33
CONECT      N      3 CA   C11  H
CONECT      CA     4 N    C    C7   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C11
CONECT      CH     4 C11 HH11 HH12 HH13
CONECT      C11    3 N    O1   CH
CONECT      N16    3 C15 H161 H162
CONECT      N17    2 C15  H17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 CA   C1   H71  H72
CONECT      C15    3 N16  N17  C4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HH11    1 CH
CONECT     HH12    1 CH
CONECT     HH13    1 CH
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H17    1 N17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HXT    1 OXT
END   
HET    BNN             33
HETNAM     BNN ACETYL-P-AMIDINOPHENYLALANINE
FORMUL      BNN    C12 H15 N3 O3

RESIDUE   BNO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      B      3 CA   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    BNO             23
HETNAM     BNO NORLEUCINE BORONIC ACID
FORMUL      BNO    C5 H14 B1 N1 O2

RESIDUE   BNP     71
CONECT      O1     2 C1   C23
CONECT      C1     4 O1   C2   C22  H1
CONECT      C2     4 C1   C3   C20  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O2   C18
CONECT      O2     2 C6   C8
CONECT      C8     4 O2   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O3  H101 H102
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      C18    3 C6   C19  H18
CONECT      C19    3 C3   C18  H19
CONECT      C20    4 C2   C21 H201 H202
CONECT      C21    4 C20  N0  H211 H212
CONECT      N0     3 C21  C22  HN0
CONECT      C22    4 C1   N0  H221 H222
CONECT      C23    4 O1   C24 H231 H232
CONECT      C24    3 C23  C33  C25
CONECT      C33    3 C24  C30  H33
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C32  H29
CONECT      C30    3 C33  C27  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C29  C31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN0    1 N0
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H33    1 C33
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    BNP             71
HETNAM     BNP (3R,4R)-4-{4-[3-(BENZYLOXY)PROPOXY]PHENYL}-3-(2-NAPHTHY
HETNAM   2 BNP LMETHOXY)PIPERIDINE
FORMUL      BNP    C32 H35 N1 O3

RESIDUE   BNR    150
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12  H12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    4 C4'  C7' HN'1 HN'2
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C7'    4 N4'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  C9A  C9B
CONECT      C1B    3 C2B  CK'  H1B
CONECT      C2B    3 C1B  C3B  H2'
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4'  C5B
CONECT      O4'    2 C4B  CL'
CONECT      C5B    3 C4B  C6B  CK'
CONECT      C6B    3 C5B  O6'  C7B
CONECT      O6'    1 C6B
CONECT      C7B    3 C6B  C8B  CI'
CONECT      C8B    3 C7B  O8'  C9'
CONECT      O8'    2 C8B HO8'
CONECT      C9'    3 C8B  CA'  CG'
CONECT      CA'    4 C9'  OA'  CB' H10'
CONECT      OA'    2 CA'  C1D
CONECT      CB'    4 CA'  CC' HL'1 HL'2
CONECT      CC'    4 CB'  OC'  CD'  CF'
CONECT      OC'    2 CC' H12'
CONECT      CD'    3 CC'  OD'  CE'
CONECT      OD'    1 CD'
CONECT      CE'    4 CD' HK'1 HK'2 HK'3
CONECT      CF'    4 CC'  CG' HJ'1 HJ'2
CONECT      CG'    3 C9'  CF'  CH'
CONECT      CH'    3 CG'  OH'  CI'
CONECT      OH'    2 CH' H17'
CONECT      CI'    3 C7B  CH'  CJ'
CONECT      CJ'    3 CI'  OJ'  CK'
CONECT      OJ'    1 CJ'
CONECT      CK'    3 C1B  C5B  CJ'
CONECT      CL'    4 O4' HI'1 HI'2 HI'3
CONECT      C1D    4 OA'  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  H2B  H2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C4D    4 C3D  N4D  C5D  H4D
CONECT      N4D    4 C4D  C7D  HNB  HND
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  H6B  H6D  H6E
CONECT      C7D    4 N4D  C8D  H7B  H7D
CONECT      C8D    3 C7D  C1A  C1C
CONECT      C9A    3 C8'  C1A  H9A
CONECT      C9B    3 C8'  C1C  H9B
CONECT      C1A    3 C8D  C9A H9A'
CONECT      C1C    3 C8D  C9B H9B'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN'1    1 N4'
CONECT     HN'2    1 N4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2B
CONECT      H3B    1 C3B
CONECT     HO8'    1 O8'
CONECT     H10'    1 CA'
CONECT     HL'1    1 CB'
CONECT     HL'2    1 CB'
CONECT     H12'    1 OC'
CONECT     HK'1    1 CE'
CONECT     HK'2    1 CE'
CONECT     HK'3    1 CE'
CONECT     HJ'1    1 CF'
CONECT     HJ'2    1 CF'
CONECT     H17'    1 OH'
CONECT     HI'1    1 CL'
CONECT     HI'2    1 CL'
CONECT     HI'3    1 CL'
CONECT      H1D    1 C1D
CONECT      H2B    1 C2D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H4D    1 C4D
CONECT      HNB    1 N4D
CONECT      HND    1 N4D
CONECT      H5D    1 C5D
CONECT      H6B    1 C6D
CONECT      H6D    1 C6D
CONECT      H6E    1 C6D
CONECT      H7B    1 C7D
CONECT      H7D    1 C7D
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT     H9A'    1 C1A
CONECT     H9B'    1 C1C
END   
HET    BNR            150
HETSYN     BNR WP652
HETNAM     BNR BIS-DAUNORUBICIN
FORMUL      BNR    C62 H66 N2 O20 2+

RESIDUE   BNS     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   S1   C5
CONECT      S1     4 C4   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      O3     2 S1   H61
CONECT      H61    1 O3
END   
HET    BNS             16
HETNAM     BNS benzenesulfonic acid
FORMUL      BNS    C6 H6 O3 S1

RESIDUE   BNT     24
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAC  CAE  HAD
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAE    3 CAD  CAF  CAJ
CONECT      CAF    3 CAE  OAB  CAG
CONECT      OAB    1 CAF
CONECT      CAG    3 CAF BRAH  CAL
CONECT     BRAH    1 CAG
CONECT      CAL    3 CAG  CAM  CAK
CONECT      CAM    4 CAL HAM1 HAM2 HAM3
CONECT      CAK    3 CAL  OAN  CAJ
CONECT      OAN    1 CAK
CONECT      CAJ    3 CAE  CAK BRAI
CONECT     BRAI    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    BNT             24
HETSYN     BNT 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE, DBMIB
HETNAM     BNT 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE
FORMUL      BNT    C10 H10 Br2 O2

RESIDUE   BNU     41
CONECT      BR     1 CAP
CONECT      CAP    3 BR   CAF  CAR
CONECT      CAF    3 CAP  CAT  H1
CONECT      CAT    3 CAF  CAS  CAU
CONECT      CAS    3 CAT  OAC  CAQ
CONECT      OAC    1 CAS
CONECT      CAQ    3 CAS  CAO  CAH
CONECT      CAO    3 CAQ  OAD  OAB
CONECT      OAD    1 CAO
CONECT      OAB    2 CAO  H2
CONECT      CAH    3 CAQ  NAW  H3
CONECT      NAW    3 CAH  CAI  CAU
CONECT      CAI    4 NAW  CAA  H4   H5
CONECT      CAA    4 CAI  H6   H7   H8
CONECT      CAU    3 CAT  NAW  CAG
CONECT      CAG    3 CAU  CAR  H9
CONECT      CAR    3 CAP  CAG  NAV
CONECT      NAV    3 CAR  CAL  CAM
CONECT      CAL    4 NAV  CAJ  H10  H11
CONECT      CAJ    4 CAL  NAN  H12  H13
CONECT      NAN    3 CAJ  CAK  H14
CONECT      CAK    4 NAN  CAM  H16  H17
CONECT      CAM    4 NAV  CAK  H18  H19
CONECT      H1     1 CAF
CONECT      H2     1 OAB
CONECT      H3     1 CAH
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAG
CONECT      H10    1 CAL
CONECT      H11    1 CAL
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAN
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAM
CONECT      H19    1 CAM
END   
HET    BNU             41
HETNAM     BNU 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroqui
HETNAM   2 BNU noline-3-carboxylic acid
FORMUL      BNU    C16 H18 Br1 N3 O3

RESIDUE   BNZ     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    BNZ             12
HETNAM     BNZ BENZENE
FORMUL      BNZ    C6 H6

RESIDUE   BO1     40
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C4   C7   HN2
CONECT      C7     4 N2   C8   O3   H7
CONECT      C8     4 C7   C9   O4   H8
CONECT      C9     4 C8   C10  O5   H9
CONECT      C10    4 C9   C11  O6   H10
CONECT      C11    4 C10  C12  O3   H11
CONECT      C12    4 C11  O7  H121 H122
CONECT      O3     2 C7   C11
CONECT      O4     2 C8   HO4
CONECT      O5     2 C9   HO5
CONECT      O6     2 C10  HO6
CONECT      O7     2 C12  HO7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    BO1             40
HETNAM     BO1 N-[4-(AMINOSULFONYL)PHENYL]-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      BO1    C12 H18 N2 O7 S1

RESIDUE   BO2     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  B26  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      B26    3 C21  O27  O28
CONECT      O27    2 B26  H27
CONECT      O28    2 B26  H28
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 O27
CONECT      H28    1 O28
END   
HET    BO2             53
HETSYN     BO2 BORTEZOMIB
HETNAM     BO2 N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-
HETNAM   2 BO2 YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      BO2    C19 H25 B1 N4 O4

RESIDUE   BO3      7
CONECT      B      3 O1   O2   O3
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    BO3              7
HETNAM     BO3 BORIC ACID
FORMUL      BO3    B1 H3 O3

RESIDUE   BO4      9
CONECT      B      4 O1   O2   O3   O4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      O4     2 B    HO4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    BO4              9
HETNAM     BO4 BORATE ION
FORMUL      BO4    B1 H4 O4 1-

RESIDUE   BO7     23
CONECT      O11    1 C12
CONECT      C12    3 O11  C13  OXT
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  O19  C17
CONECT      O19    2 C18  C22
CONECT      C22    4 O19 H221 H222 H223
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O20
CONECT      O20    2 C14  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      OXT    2 C12 HOXT
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HOXT    1 OXT
END   
HET    BO7             23
HETNAM     BO7 2,6-DIMETHOXYBENZOIC ACID
FORMUL      BO7    C9 H10 O4

RESIDUE   BO8     38
CONECT      O1     1 C1
CONECT      C1     3 O1   N    CA1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    B    CB   HA
CONECT      B      4 CA   OB1  OB2  OX0
CONECT      OB1    2 B    HB1
CONECT      OB2    2 B    HB2
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      CA1    4 C1   CB1 HA11 HA12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  NZ1  CZ1  HE1
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CZ1    3 CE1  O    OH1
CONECT      O      2 CZ1  HB
CONECT      OH1    1 CZ1
CONECT      OX0    2 B    HX0
CONECT      H      1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      HB1    1 OB1
CONECT      HB2    1 OB2
CONECT      HX0    1 OX0
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT      HB     1 O
END   
HET    BO8             38
HETNAM     BO8 (D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID
FORMUL      BO8    C9 H20 B1 N2 O6 1-

RESIDUE   BO9     82
CONECT      O36    1 C35
CONECT      C35    3 O36  O37  N34
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C41  C40  C39
CONECT      C41    4 C38 H411 H412 H413
CONECT      C40    4 C38 H401 H402 H403
CONECT      C39    4 C38 H391 H392 H393
CONECT      N34    3 C35  C30  H34
CONECT      C30    4 N34  C31  C29  H30
CONECT      C31    3 C30  O33  O32
CONECT      O33    1 C31
CONECT      O32    2 C31  H32
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C26 H281 H282
CONECT      C26    3 C28  O27  N25
CONECT      O27    1 C26
CONECT      N25    3 C26  C9   H25
CONECT      C9     4 N25  C7   C10  H9
CONECT      C7     3 C9   O8   N6
CONECT      O8     1 C7
CONECT      N6     3 C7   C4   HN6
CONECT      C4     4 N6   C5   B1   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      B1     3 C4   O3   O2
CONECT      O3     2 B1   HO3
CONECT      O2     2 B1   HO2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H34    1 N34
CONECT      H30    1 C30
CONECT      H32    1 O32
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 N25
CONECT      H9     1 C9
CONECT      HN6    1 N6
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    BO9             82
HETSYN     BO9 BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA
HETNAM     BO9 N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBO
HETNAM   2 BO9 NYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINA
HETNAM   3 BO9 MIDE
FORMUL      BO9    C26 H41 B1 N4 O10

RESIDUE   BOA     14
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   BR   N3
CONECT      BR     1 C2
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C2   C4
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H6     1 O6
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    BOA             14
HETNAM     BOA 2-BROMO-6-HYDROXY-PURINE
FORMUL      BOA    C5 H3 Br1 N4 O1

RESIDUE   BOB     66
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      O31    2 C3  HO31
CONECT      O32    1 C3
CONECT      C40    4 C42  C54  SG2  H40
CONECT      C42    4 C40  C43  O60  H42
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  H47 H47A H47B
CONECT      C54    4 C40  C55  H54 H54A
CONECT      C55    4 C54  O56  H55 H55A
CONECT      O56    2 C55 HO56
CONECT      O60    2 C42 HO60
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 C40  CB2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HO12    1 O12
CONECT     HO31    1 O31
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     HO56    1 O56
CONECT     HO60    1 O60
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
END   
HET    BOB             66
HETSYN     BOB L-gamma-glutamyl-S-[(1S,2R)-2-hydroxy-1-(2-hydroxyethyl
HETSYN   2 BOB )heptyl]-L-cysteinylglycine
HETNAM     BOB (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,
HETNAM   2 BOB 4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxo
HETNAM   3 BOB pentanoic acid
FORMUL      BOB    C19 H35 N3 O8 S1

RESIDUE   BOC     18
CONECT      O1     1 C
CONECT      C      3 O1   O2   O3
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      O3     2 C    H3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H3     1 O3
END   
HET    BOC             18
HETNAM     BOC TERT-BUTYL HYDROGEN CARBONATE
FORMUL      BOC    C5 H10 O3

RESIDUE   BOE     57
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  OD' HC'1 HC'2
CONECT      OD'    2 CC'  CE'
CONECT      CE'    4 OD'  CF' HE'1 HE'2
CONECT      CF'    3 CE'  CG'  CK'
CONECT      CG'    3 CF'  CH'  HG'
CONECT      CH'    3 CG'  CI'  HH'
CONECT      CI'    3 CH'  CJ'  HI'
CONECT      CJ'    3 CI'  CK'  HJ'
CONECT      CK'    3 CF'  CJ'  HK'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      HI'    1 CI'
CONECT      HJ'    1 CJ'
CONECT      HK'    1 CK'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    BOE             57
HETNAM     BOE 2'-O-[2-(BENZYLOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      BOE    C19 H25 N2 O10 P1

RESIDUE   BOG     48
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    BOG             48
HETNAM     BOG B-OCTYLGLUCOSIDE
FORMUL      BOG    C14 H28 O6

RESIDUE   BOL     26
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BOL             26
HETNAM     BOL 2-iodo-N-phenylbenzamide
FORMUL      BOL    C13 H10 I1 N1 O1

RESIDUE   BOM     47
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C4   H21  H22
CONECT      C4     4 C2   C7   H41  H42
CONECT      C7     4 C4   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  C16 H131 H132
CONECT      C16    4 C13  C19 H161 H162
CONECT      C19    4 C16  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    3 C25  C31 H281
CONECT      C31    3 C28  C33 H311
CONECT      C33    3 C31  C35 H331
CONECT      C35    3 C33  C37 H351
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  C42 H391 H392
CONECT      C42    4 C39 H421 H422 H423
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    BOM             47
HETSYN     BOM BOMBYKOL
HETNAM     BOM HEXADECA-10,12-DIEN-1-OL
FORMUL      BOM    C16 H30 O1

RESIDUE   BON     39
CONECT      B      3 O3   C4   O4
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   N2   O2
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C1   S1   HN2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 B    C7
CONECT      C4     3 B    C3   C5
CONECT      O4     2 B    C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O3   C8   C9   C10
CONECT      C8     4 O4   C7   C11  C12
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C12    4 C8   H12 H12A H12B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    BON             39
HETNAM     BON N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pheny
HETNAM   2 BON l]sulfamide
FORMUL      BON    C12 H19 B1 N2 O4 S1

RESIDUE   BOP     16
CONECT      C2     3 C3   O1   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   BR1
CONECT      C6     3 C5   C1   H6
CONECT      O1     2 C2   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      BR1    1 C5
CONECT      C1     3 C2   C6   H1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
END   
HET    BOP             16
HETNAM     BOP 1-BROMO-4-METHOXYBENZENE
FORMUL      BOP    C7 H7 Br1 O1

RESIDUE   BOR     27
CONECT      O1     2 B    HO1
CONECT      B      3 O1   O2   CA
CONECT      O2     2 B    HO2
CONECT      CA     4 B    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    BOR             27
HETSYN     BOR BORO ARGININE
HETNAM     BOR (1R)-1-AMINO-4-{[(E)-AMINO(IMINO)METHYL]AMINO}BUTYLBORO
HETNAM   2 BOR NIC ACID
FORMUL      BOR    C5 H15 B1 N4 O2

RESIDUE   BOS     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C4   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S2
CONECT      S2     2 C13  HS2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HS2    1 S2
END   
HET    BOS             32
HETNAM     BOS N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
FORMUL      BOS    C13 H12 N2 O3 S2

RESIDUE   BOT     14
CONECT      C8     3 N1   S1   H8
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   C10  C14
CONECT      S1     2 C8   C10
CONECT      C10    3 C9   S1   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BOT             14
HETNAM     BOT BENZOTHIAZOLE
FORMUL      BOT    C7 H5 N1 S1

RESIDUE   BOU     53
CONECT      S1     2 C1   C3
CONECT      C1     4 S1   C2   C6   C7
CONECT      C2     4 C1   N1   C8   H3
CONECT      N1     3 C2   C3   HN4
CONECT      C3     4 S1   N1   C4   H5
CONECT      C4     4 C3   C5   N2   H6
CONECT      C5     3 C4   O1   HO8
CONECT      O1     1 C5
CONECT      C6     4 C1   H9   H9A  H9B
CONECT      C7     4 C1   H10 H10A H10B
CONECT      C8     3 C2   O2   O3
CONECT      O2     2 C8  HO12
CONECT      O3     1 C8
CONECT      N2     3 C4   C9  HN14
CONECT      C9     3 N2   O4   C10
CONECT      O4     1 C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 C17  C19  H25
CONECT      C19    3 C18  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 C21  O5   O6
CONECT      O5     2 C22 HO30
CONECT      O6     1 C22
CONECT      H3     1 C2
CONECT      HN4    1 N1
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      HO8    1 C5
CONECT      H9     1 C6
CONECT      H9A    1 C6
CONECT      H9B    1 C6
CONECT      H10    1 C7
CONECT     H10A    1 C7
CONECT     H10B    1 C7
CONECT     HO12    1 O2
CONECT     HN14    1 N2
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT     HO30    1 O5
END   
HET    BOU             53
HETSYN     BOU CBAP, open form; benzoyl-6-amino penicilloic acid, open
HETSYN   2 BOU  form
HETNAM     BOU (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]a
HETNAM   2 BOU mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo
HETNAM   3 BOU xylic acid
FORMUL      BOU    C22 H22 N2 O6 S1

RESIDUE   BOW     32
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 S1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   S1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    BOW             32
HETSYN     BOW n-Octyl sulfamate
HETNAM     BOW octyl sulfamate
FORMUL      BOW    C8 H19 N1 O3 S1

RESIDUE   BOX     15
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2'
END   
HET    BOX             15
HETNAM     BOX BENZOIC ACID
FORMUL      BOX    C7 H6 O2

RESIDUE   BOZ     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N1   N2   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C4   C8   ZN
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C9
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N3'
CONECT      C5'    3 C4'  C6'  N4'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  N1'  N2'  H7'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      N2'    3 C7' H2'1 H2'2
CONECT      N3'    3 C4'  C8'  ZN
CONECT      N4'    3 C5'  C8' HN4'
CONECT      C8'    3 N3'  N4'  C9
CONECT      C9     3 C8   C8'  O9
CONECT      O9     1 C9
CONECT      ZN     2 N3   N3'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HN4'    1 N4'
END   
HET    BOZ             45
HETNAM     BOZ BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC
FORMUL      BOZ    C17 H18 N8 O1 Zn1 2+

RESIDUE    BP     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BP              39
HETNAM     BP  (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYR
HETNAM   2 BP  ENE
FORMUL      BP     C20 H16 O3

RESIDUE   BP0     29
CONECT      S18    2 C32  C1
CONECT      N26    2 N28  C33
CONECT      N27    3 C31  H1   H2
CONECT      N28    2 N26  C31
CONECT      C30    4 C32  C33  H3   H4
CONECT      C31    3 N27  N28  S35
CONECT      C32    4 S18  C30  H5   H6
CONECT      C33    3 N26  C30  S35
CONECT      S35    2 C31  C33
CONECT      H1     1 N27
CONECT      H2     1 N27
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      C1     4 S18  C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   N1   S1
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   S1   N3
CONECT      S1     2 C3   C6
CONECT      N3     3 C6   H11  H12
CONECT      H6     1 C32
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
END   
HET    BP0             29
HETNAM     BP0 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol
HETNAM   2 BP0 -2-amine)
FORMUL      BP0    C8 H12 N6 S3

RESIDUE   BP1     13
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   BR   C5
CONECT      BR     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   H8
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    BP1             13
HETSYN     BP1 BROMOPURINE
HETNAM     BP1 6-BROMO-7H-PURINE
FORMUL      BP1    C5 H3 Br1 N4

RESIDUE   BP2     36
CONECT      C2     4 C3   C7   C8   C11
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     4 C2   C5   C9   C10
CONECT      C9     4 C8  HC91 HC92 HC93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      P1     4 O1   O2   O3   O
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     2 C3   P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    BP2             36
HETNAM     BP2 (+)-BORNYL DIPHOSPHATE
FORMUL      BP2    C10 H17 O7 P2 3-

RESIDUE   BP3     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CL1    1 CB2
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    BP3             24
HETNAM     BP3 2'-CHLORO-BIPHENYL-2,3-DIOL
FORMUL      BP3    C12 H9 Cl1 O2

RESIDUE   BP4     28
CONECT      CA     4 C    C5   HA1  HA2
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      C2     3 C3   C1   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CA   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C11    3 C23  C26  H11
CONECT      C18    3 C20  C23  H18
CONECT      C20    3 C2   C18  C25
CONECT      C23    3 C11  C18  H23
CONECT      C25    3 C20  C26  H25
CONECT      C26    3 C11  C25  H26
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      O2     2 C    H12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 O2
END   
HET    BP4             28
HETNAM     BP4 biphenyl-4-ylacetic acid
FORMUL      BP4    C14 H12 O2

RESIDUE   BP5     31
CONECT      C9     3 C8   C12  C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C3   N2
CONECT      C5     3 C4   C1   H5
CONECT      C4     3 C5   N1   H4
CONECT      C3     3 C6   C2   N1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   C2   H1
CONECT      C12    4 C9   C13 H121 H122
CONECT      C11    3 C9   N2   H11
CONECT      N1     2 C4   C3
CONECT      N2     2 C6   C11
CONECT      C13    4 C12  C14  N    H13
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  HO1
CONECT      O2     1 C14
CONECT      N      3 C13  HN1  HN2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HO1    1 O1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    BP5             31
HETNAM     BP5 3-(2,2'-BIPYRIDIN-5-YL)-L-ALANINE
FORMUL      BP5    C13 H13 N3 O2

RESIDUE   BP6     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CL2
CONECT      CL1    1 CB2
CONECT      CL2    1 CB6
CONECT      HA2    1 OA2
CONECT      HA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
END   
HET    BP6             24
HETNAM     BP6 2',6'-DICHLORO-BIPHENYL-2,6-DIOL
FORMUL      BP6    C12 H8 Cl2 O2

RESIDUE   BP7     24
CONECT      CA1    3 CA2  CA6  CB1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CA2  OA3  CA4
CONECT      OA3    2 CA3  HA3
CONECT      CA4    3 CA3  OA4  CA5
CONECT      OA4    2 CA4  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      HA2    1 CA2
CONECT      HA3    1 OA3
CONECT      HA4    1 OA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    BP7             24
HETSYN     BP7 3,4-DIHYDROXYBIPHENYL
HETNAM     BP7 1,1'-BIPHENYL-3,4-DIOL
FORMUL      BP7    C12 H10 O2

RESIDUE   BP8     31
CONECT      C1     4 C32  H1   H2   C2
CONECT      C32    4 C1   C30  H3   H8
CONECT      C30    4 C32  C33  H4   H5
CONECT      C33    3 C30  S35  N26
CONECT      S35    2 C33  C31
CONECT      N26    2 C33  N28
CONECT      N28    2 N26  C31
CONECT      C31    3 S35  N28  N27
CONECT      N27    3 C31  H6   H7
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C32
CONECT      H4     1 C30
CONECT      H5     1 C30
CONECT      H6     1 N27
CONECT      H7     1 N27
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     4 C2   C4   H11  H12
CONECT      C4     3 C3   S1   N1
CONECT      S1     2 C4   C6
CONECT      C6     3 S1   N2   N3
CONECT      N2     2 C6   N1
CONECT      N1     2 C4   N2
CONECT      N3     3 C6   H13  H14
CONECT      H8     1 C32
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C3
CONECT      H12    1 C3
CONECT      H13    1 N3
CONECT      H14    1 N3
END   
HET    BP8             31
HETNAM     BP8 5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
FORMUL      BP8    C9 H14 N6 S2

RESIDUE   BP9     28
CONECT      N26    2 N28  C33
CONECT      N27    3 C31  H1   H2
CONECT      N28    2 N26  C31
CONECT      C30    4 C32  C33  H3   H4
CONECT      C31    3 N27  N28  S35
CONECT      C32    4 C30  H5   H6   C1
CONECT      C33    3 N26  C30  S35
CONECT      S35    2 C31  C33
CONECT      H1     1 N27
CONECT      H2     1 N27
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      C1     4 C32  C2   H7   H8
CONECT      C2     4 C1   C3   H9   H10
CONECT      C3     3 C2   N1   S1
CONECT      N1     2 C3   N2
CONECT      N2     2 N1   C6
CONECT      C6     3 N2   S1   N3
CONECT      S1     2 C3   C6
CONECT      N3     3 C6   H11  H12
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 N3
CONECT      H12    1 N3
END   
HET    BP9             28
HETNAM     BP9 5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)
FORMUL      BP9    C8 H12 N6 S2

RESIDUE   BPA     39
CONECT      C10    4 C9   C1A H101 H102
CONECT      C9     4 C10  C8   O9   H9
CONECT      C8     4 C9   C7   O8   H8
CONECT      C7     4 C8   C6A  O7   H7
CONECT      C6A    3 C7   C6   C1A
CONECT      C6     3 C6A  C5A  H6
CONECT      C5A    3 C6   C5   C2C
CONECT      C5     3 C5A  C4   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C3A    3 C4   C3   C2B
CONECT      C3     3 C3A  C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C2A  H1
CONECT      C2A    3 C1   C2B  C12
CONECT      C2B    3 C3A  C2A  C2C
CONECT      C2C    3 C5A  C2B  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C11    3 C12  C1B  H11
CONECT      C1B    3 C2C  C11  C1A
CONECT      C1A    3 C10  C6A  C1B
CONECT      O9     2 C9   HO9
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      HO7    1 O7
END   
HET    BPA             39
HETNAM     BPA 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE
FORMUL      BPA    C20 H16 O3

RESIDUE   BPB    139
CONECT      C1     4 C2   O2A  H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      NA     2 C1A  C4A
CONECT      NB     3 C1B  C4B H171
CONECT      NC     2 C1C  C4C
CONECT      ND     3 C1D  C4D H181
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    1 CGA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C2A    4 C1A  C3A  CAA  H42
CONECT      O2A    2 C1   CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    4 C1C  C3C  CMC  H43
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CED  CGD
CONECT      C3A    4 C2A  C4A  CMA  H44
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    4 CAB  HBB HBBA HBBB
CONECT      OBB    1 CAB
CONECT      CBC    4 CAC  HBC HBCA  H55
CONECT      CBD    4 CAD  CGD  CHA  HBD
CONECT      OBD    1 CAD
CONECT      CED    4 O2D  HED HEDA HEDB
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 C1C  C4B  HHC
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H171    1 NB
CONECT     H181    1 ND
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H42    1 C2A
CONECT      H43    1 C2C
CONECT      H44    1 C3A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      H55    1 CBC
CONECT      HBD    1 CBD
CONECT      HED    1 CED
CONECT     HEDA    1 CED
CONECT     HEDB    1 CED
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    BPB            139
HETNAM     BPB BACTERIOPHEOPHYTIN B
FORMUL      BPB    C55 H74 N4 O6

RESIDUE   BPC     39
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C3B
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C6   C5B
CONECT      C6     3 C5A  C7   C4'
CONECT      C7     3 C6   C8   C1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C9   C5B
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C10  C3B
CONECT      C3B    3 C3A  C1A  C5B
CONECT      C5B    3 C5A  C8A  C3B
CONECT      C1'    4 C7   O1'  C2'  H1'
CONECT      O1'    2 C1'  HA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C4'    4 C6   C3' H4'1 H4'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      HA     1 O1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    BPC             39
HETNAM     BPC (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9-
HETNAM   2 BPC TRIOL
FORMUL      BPC    C20 H16 O3

RESIDUE   BPD     42
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      O1     2 C13  C21
CONECT      O2     1 C14
CONECT      O3     2 C14  HO3
CONECT      O4     1 C22
CONECT      O5     2 C22  HO5
CONECT      N1     3 C6   C8   C16
CONECT      C1     4 F1   F2   F3   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 O1   C8   C12
CONECT      C14    3 O2   O3   C12
CONECT      C16    3 N1   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 O1   C16  C20
CONECT      C22    3 O4   O5   C20
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BPD             42
HETNAM     BPD N-(M-TRIFLUOROMETHYLPHENYL) PHENOXAZINE-4,6-DICARBOXYLI
HETNAM   2 BPD C ACID
FORMUL      BPD    C21 H12 F3 N1 O5

RESIDUE   BPE     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   C05
CONECT      C05    4 SG   C08 H051 H052
CONECT      C      4 CA   O    H1   H2
CONECT      O      2 C    HO
CONECT      C08    4 C05  C09 H081 H082
CONECT      C09    4 C08  N10 H091 H092
CONECT      N10    3 C09 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    BPE             26
HETSYN     BPE S-PROPYLAMINE-L-CYSTEINE
HETNAM     BPE (2S)-2-AMINO-3-[(3-AMINOPROPYL)SULFANYL]PROPAN-1-OL
FORMUL      BPE    C6 H16 N2 O1 S1

RESIDUE   BPF     53
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 CA   CA'
CONECT      CA     3 C1   O1   CB
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   HN1  H23
CONECT      N2     3 C7   C8   H24
CONECT      C8     4 N2   C9   H8   H25
CONECT      C9     4 C8   H91  H92  H93
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    3 C7' HN11 HN12
CONECT      N2'    3 C7'  C8'  H26
CONECT      C8'    4 N2'  C9' H8'1 H8'2
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H23    1 N1
CONECT      H24    1 N2
CONECT      H25    1 C8
CONECT      H26    1 N2'
END   
HET    BPF             53
HETSYN     BPF DB185; FURAMIDINE DERIVATIVE
HETNAM     BPF N,N'-(furan-2,5-diylbis{benzene-4,1-diyl[(Z)-aminomethy
HETNAM   2 BPF lylidene]})diethanaminium
FORMUL      BPF    C22 H26 N4 O1 2+

RESIDUE   BPG     39
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C12 H2'1 H2'2
CONECT      C12    4 C2'  C1' H121 H122
CONECT      C1'    4 C12  N9  H1'1 H1'2
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   C01 HN21
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C04    3 C05  C03 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C01 H061
CONECT      C01    3 N2   C06  C02
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C04  C02 H031
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H021    1 C02
CONECT     H031    1 C03
END   
HET    BPG             39
HETNAM     BPG 9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE
FORMUL      BPG    C15 H17 N5 O2

RESIDUE   BPH    141
CONECT      O1D    1 CGD
CONECT      CGD    3 O1D  O2D  CBD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      CBD    4 CGD  CHA  CAD  HBD
CONECT      CHA    3 CBD  C4D  C1A
CONECT      C4D    3 CHA  C3D  ND
CONECT      C3D    3 C4D  CAD  C2D
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C1D    3 C2D  ND   CHD
CONECT      ND     3 C4D  C1D  HD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    4 C4C  CAC  C2C  H3C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2C    4 C3C  CMC  C1C  H2C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C1C    3 C2C  NC   CHC
CONECT      NC     2 C4C  C1C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  OBB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OBB    1 CAB
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  HB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 CHB  C3A  NA
CONECT      C3A    4 C4A  CMA  C2A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    4 C3A  C1A  CAA  H2A
CONECT      C1A    3 CHA  C2A  NA
CONECT      NA     2 C4A  C1A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H1C1 H1C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      HBD    1 CBD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HD     1 ND
CONECT      HHD    1 CHD
CONECT      H3C    1 C3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      H2C    1 C2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HHC    1 CHC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HB     1 NB
CONECT      HHB    1 CHB
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 C2A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    BPH            141
HETNAM     BPH BACTERIOPHEOPHYTIN A
FORMUL      BPH    C55 H76 N4 O6

RESIDUE   BPI     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPI             37
HETSYN     BPI 1S-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPI (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPI L
FORMUL      BPI    C18 H16 O3

RESIDUE   BPJ     37
CONECT      C1     4 C2   C13 H11A H12A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C14  H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C18  H8
CONECT      C9     3 C10  C18  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C1   C14  C16
CONECT      C14    3 C4   C5   C13
CONECT      C15    3 C6   C7   C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C9   C17
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BPJ             37
HETSYN     BPJ 1R-TRANS-ANTI-BENZO[C]PHENANTHRENE
HETNAM     BPJ (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIO
HETNAM   2 BPJ L
FORMUL      BPJ    C18 H16 O3

RESIDUE   BPK     39
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C19    3 C18  C20  H19
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  C15  H20
CONECT      C16    3 C17  C15  H16
CONECT      C2     3 C3   C7   C1
CONECT      C17    3 C18  C16  C21
CONECT      C15    3 C20  C16  O14
CONECT      C9     3 C10  C13  N8
CONECT      C10    3 C9   C12  O11
CONECT      C1     3 C2   N8   O11
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C21    4 C17  O22  H21 H21A
CONECT      C13    4 C9   O14  H13 H13A
CONECT      N8     2 C9   C1
CONECT      O11    2 C10  C1
CONECT      O22    2 C21 HO22
CONECT      O14    2 C15  C13
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO22    1 O22
END   
HET    BPK             39
HETNAM     BPK {3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}m
HETNAM   2 BPK ethanol
FORMUL      BPK    C18 H17 N1 O3

RESIDUE   BPL     41
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C16
CONECT      C8     3 C7   C9   N21
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  C20
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C5   C13
CONECT      C15    3 C4   C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C17    3 C9   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C10  C19  H20
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  H26  H27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT      H24    1 N24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    BPL             41
HETSYN     BPL 6-[3-METHYLUREAYL]-BENZO[A]PYRENE
HETNAM     BPL 1-BENZO[A]PYREN-6-YL-3-METHYL-UREA
FORMUL      BPL    C22 H16 N2 O1

RESIDUE   BPM     37
CONECT      C0     4 C1A  C1B HC01 HC02
CONECT      C1A    3 C0   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C5A    3 C6A  C4A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C4A    3 C3A  C5A  O1A
CONECT      O1A    2 C4A  PA
CONECT      PA     4 O1A  O2A  O3A  O4A
CONECT      O2A    1 PA
CONECT      O3A    2 PA  HOA3
CONECT      O4A    2 PA  HOA4
CONECT      C1B    3 C0   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C4B    3 C3B  C5B  O1B
CONECT      O1B    2 C4B  PB
CONECT      PB     4 O1B  O2B  O3B  O4B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT      O4B    2 PB  HOB4
CONECT     HC01    1 C0
CONECT     HC02    1 C0
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
xxCONECT     HOA3    1 O3A
xxCONECT     HOA4    1 O4A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
xxCONECT     HOB3    1 O3B
xxCONECT     HOB4    1 O4B
END   
HET    BPM             37
HETSYN     BPM bis-(para-phosphophenyl)
HETNAM     BPM 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
FORMUL      BPM    C13 H14 O8 P2

RESIDUE   BPN     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      N1     3 C4   O4   O5
CONECT      O1     2 C7   HO1
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BPN             18
HETNAM     BPN PARANITROBENZYL ALCOHOL
FORMUL      BPN    C7 H7 N1 O3

RESIDUE   BPO     63
CONECT      C22    3 C19  C23  C27
CONECT      C1     3 C5   C    H1
CONECT      N1     3 C9  HN11 HN12
CONECT      C2     3 C3   C    H2
CONECT      C7     4 C6   C10  N    H7
CONECT      C6     3 C7   O    N3
CONECT      C5     3 C1   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C9
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C7   C11  C15
CONECT      C9     3 N1   C3   N2
CONECT      C8     3 C5   O1   N
CONECT      C12    3 C11  C13  H12
CONECT      C17    4 C16  C18 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    3 C22  C18  O2
CONECT      C20    4 C18  C21 H201 H202
CONECT      C      3 C1   C2   H
CONECT      O      1 C6
CONECT      O1     1 C8
CONECT      N      3 C7   C8   HA
CONECT      N2     2 C9   HB
CONECT      N3     3 C6   C16  C21
CONECT      O2     1 C19
CONECT      C21    4 C20  N3  H211 H212
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 C
CONECT      HA     1 N
CONECT      HB     1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    BPO             63
HETNAM     BPO 3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINY
HETNAM   2 BPO L)-2-OXO-1-PHENYLETHYL]BENZAMIDE
FORMUL      BPO    C28 H28 N4 O3

RESIDUE   BPP     52
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  N12  C17
CONECT      N12    2 C4   C11
CONECT      C13    3 C1   N14  N15
CONECT      N14    3 C13 H141 H142
CONECT      N15    3 C13 H151 H152
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C33  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C33    4 C22  C35 H331 H332
CONECT      C35    3 C33  C38  C42
CONECT      C38    3 C35  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C35  C41  H42
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    BPP             52
HETNAM     BPP (4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINOMETHYL-3AH-INDOL-2-
HETNAM   2 BPP YL-METHANONE
FORMUL      BPP    C22 H25 N4 O1 1+

RESIDUE   BPQ     37
CONECT      C2     3 N1   N3   N2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C10  C8
CONECT      C10    4 C7   N11  H10 H10A
CONECT      N11    3 C10  C14 HN11
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      C14    3 N11  O15  O16
CONECT      O15    1 C14
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C17    4 C20  C19  C18  O16
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O16    2 C14  C17
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    BPQ             37
HETNAM     BPQ tert-butyl [(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d
HETNAM   2 BPQ ]pyrimidin-5-yl)methyl]carbamate
FORMUL      BPQ    C12 H17 N5 O3

RESIDUE   BPR     32
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      O1     2 B    HO1
CONECT      N1     3 C    C1   C2
CONECT      C1     4 N1   C4   H11  H12
CONECT      C2     4 N1   C3   B    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C1   C3   H41  H42
CONECT      O2     2 B    HO2
CONECT      B      3 O1   C2   O2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
END   
HET    BPR             32
HETNAM     BPR (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-
HETNAM   2 BPR YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-Y
HETNAM   3 BPR L]-L-PROLINAMIDE
FORMUL      BPR    C9 H17 B1 N2 O3

RESIDUE   BPS     25
CONECT      CX1    3 CX2  CX6  H1
CONECT      CX2    3 CX1  CX3  CX7
CONECT      CX3    3 CX2  CX4  SX1
CONECT      CX4    3 CX3  CX5  HX4
CONECT      CX5    3 CX4  CX6  HX5
CONECT      CX6    3 CX1  CX5  HX6
CONECT      CX7    3 CX2  CX8  CXC
CONECT      CX8    3 CX7  CX9  HX8
CONECT      CX9    3 CX8  CXA  HX9
CONECT      CXA    3 CX9  CXB HX10
CONECT      CXB    3 CXA  CXC HX11
CONECT      CXC    3 CX7  CXB HX12
CONECT      SX1    3 CX3  OX1  OX2
CONECT      OX1    2 SX1  HX1
CONECT      OX2    1 SX1
CONECT      H1     1 CX1
CONECT      HX4    1 CX4
CONECT      HX5    1 CX5
CONECT      HX6    1 CX6
CONECT      HX8    1 CX8
CONECT      HX9    1 CX9
CONECT     HX10    1 CXA
CONECT     HX11    1 CXB
CONECT     HX12    1 CXC
CONECT      HX1    1 OX1
END   
HET    BPS             25
HETSYN     BPS BIPHENYL-2-SULFINIC ACID
HETNAM     BPS 1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      BPS    C12 H10 O2 S1

RESIDUE   BPT     38
CONECT      PT1    4 CL1  N1   N3   N4
CONECT      CL1    1 PT1
CONECT      N1     4 PT1  C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   N2  HC41 HC42
CONECT      N2     4 C4   PT2 HN21 HN22
CONECT      PT2    4 N2   N5   N6   CL2
CONECT      N3     4 PT1 HN31 HN32 HN33
CONECT      N4     4 PT1 HN41 HN42 HN43
CONECT      N5     4 PT2 HN51 HN52 HN53
CONECT      N6     4 PT2 HN61 HN62 HN63
CONECT      CL2    1 PT2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    BPT             38
HETSYN     BPT 1,1/T,T
HETNAM     BPT BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPL
HETNAM   2 BPT EX
FORMUL      BPT    C4 H24 Cl2 N6 Pt2

RESIDUE   BPU     22
CONECT      OAA    1 CAK
CONECT      BR     1 CAJ
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAF  CAJ  HAD
CONECT      CAE    3 CAC  CAM  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAC  NAO  HAG
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      NAI    3 CAK  CAL HNAI
CONECT      CAJ    3 BR   CAD  CAH
CONECT      CAK    3 OAA  NAI  CAM
CONECT      CAL    3 CAH  NAI  CAN
CONECT      CAM    3 CAE  CAK  NAO
CONECT      CAN    3 CAF  CAL  NAO
CONECT      NAO    3 CAG  CAM  CAN
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
END   
HET    BPU             22
HETNAM     BPU 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one
FORMUL      BPU    C11 H7 Br1 N2 O1

RESIDUE   BPV     10
CONECT      BR     1 C3
CONECT      C3     4 BR   C2   H3   H3A
CONECT      C2     3 C3   O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
END   
HET    BPV             10
HETSYN     BPV Bromopyruvic acid, 3-bromo-2-oxopropanoic acid
HETNAM     BPV Bromopyruvate
FORMUL      BPV    C3 H3 Br1 O3

RESIDUE   BPX     34
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAI    3 CAJ  CAE  HAI
CONECT      CAE    3 CAI  CAD  HAE
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAL    3 CAD  CAK  HAL
CONECT      CAK    3 CAJ  CAL  CAF
CONECT      CAF    4 CAK  CAB  HAF HAFA
CONECT      CAB    4 CAF  CAC  CAA  HAB
CONECT      CAC    3 CAB  OAO  OAN
CONECT      OAO    1 CAC
CONECT      OAN    2 CAC HOAN
CONECT      CAA    4 CAB  CAG  HAA HAAA
CONECT      CAG    4 CAA  OAP  OAQ  CAH
CONECT      OAP    2 CAG HOAP
CONECT      OAQ    2 CAG HOAQ
CONECT      CAH    4 CAG  NAM  HAH HAHA
CONECT      NAM    3 CAH  OAS  OAR
CONECT      OAS    1 NAM
CONECT      OAR    1 NAM
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAB    1 CAB
CONECT     HOAN    1 OAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HOAP    1 OAP
CONECT     HOAQ    1 OAQ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    BPX             34
HETNAM     BPX (2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic ac
HETNAM   2 BPX id
FORMUL      BPX    C12 H15 N1 O6

RESIDUE   BPY     24
CONECT      CK1    3 CK2  CK6 HCK1
CONECT      CK2    3 CK1  CK3  CK7
CONECT      CK3    3 CK2  CK4  OK2
CONECT      CK4    3 CK3  CK5  OK1
CONECT      CK5    3 CK4  CK6 HCK5
CONECT      CK6    3 CK1  CK5 HCK6
CONECT      CK7    3 CK2  CK8  CKC
CONECT      CK8    3 CK7  CK9 HCK8
CONECT      CK9    3 CK8  CKA HCK9
CONECT      CKA    3 CK9  CKB HC10
CONECT      CKB    3 CKA  CKC HC11
CONECT      CKC    3 CK7  CKB HC12
CONECT      OK1    2 CK4 H0K1
CONECT      OK2    2 CK3 HOK2
CONECT     HCK1    1 CK1
CONECT     HCK5    1 CK5
CONECT     HCK6    1 CK6
CONECT     HCK8    1 CK8
CONECT     HCK9    1 CK9
CONECT     HC10    1 CKA
CONECT     HC11    1 CKB
CONECT     HC12    1 CKC
CONECT     H0K1    1 OK1
CONECT     HOK2    1 OK2
END   
HET    BPY             24
HETNAM     BPY BIPHENYL-2,3-DIOL
FORMUL      BPY    C12 H10 O2

RESIDUE   BPZ     40
CONECT      O2     2 C16  HO2
CONECT      C16    3 O2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C7   H14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C7   H18
CONECT      C7     3 C14  C18  C5
CONECT      C5     4 C7   C8   C4   C6
CONECT      C8     4 C5   C1   H8   H8A
CONECT      C1     4 C8   C2   H1   H1A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C6     3 C5   C13  C9
CONECT      C13    3 C6   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  O1   C10
CONECT      O1     2 C11  HO1
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C6   C10  H9
CONECT      HO2    1 O2
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    BPZ             40
HETSYN     BPZ 4,4-Cyclohexylidenebisphenol, bisphenol Z
HETNAM     BPZ 4,4'-cyclohexane-1,1-diyldiphenol
FORMUL      BPZ    C18 H20 O2

RESIDUE   BQM     50
CONECT      F6     1 C12
CONECT      C12    4 F6   F4   F5   C11
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    3 C12  C9   C13
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   F3   F2   F1
CONECT      F3     1 C10
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      C13    3 C11  S    C20
CONECT      S      2 C13  C14
CONECT      C14    3 S    C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  N2   C17
CONECT      N2     3 C18  HN2 HN2A
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C13  C21  H20
CONECT      C21    3 C20  C8   H21
CONECT      C8     3 C9   C21  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   H6
CONECT      C1     3 C6   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   C2
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   O2   H4   H4A
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H3   H3A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    BQM             50
HETNAM     BQM 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-b
HETNAM   2 BQM is(trifluoromethyl)phenyl}sulfanyl)aniline
FORMUL      BQM    C21 H18 F6 N2 O2 S1

RESIDUE   BQN     61
CONECT      F6     1 C12
CONECT      C12    4 F6   F4   F5   C11
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    3 C12  C9   C13
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   F3   F2   F1
CONECT      F3     1 C10
CONECT      F2     1 C10
CONECT      F1     1 C10
CONECT      C13    3 C11  S    C26
CONECT      S      2 C13  C14
CONECT      C14    3 S    C19  C15
CONECT      C19    3 C14  O3   C18
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    3 C20  C25  C22
CONECT      C25    3 C21  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  N2   H23
CONECT      N2     2 C23  C22
CONECT      C22    3 C21  N2   H22
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C26    3 C13  C27  H26
CONECT      C27    3 C26  C8   H27
CONECT      C8     3 C9   C27  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   H6
CONECT      C1     3 C6   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   C2
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   O2   H4   H4A
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H3   H3A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    BQN             61
HETNAM     BQN 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-
HETNAM   2 BQN 2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
FORMUL      BQN    C27 H22 F6 N2 O3 S1

RESIDUE    BR      1
END   
HET    BR               1
HETNAM     BR  BROMIDE ION
FORMUL      BR     Br1 1-

RESIDUE   BR0     34
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAQ  HN
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CAK  HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      OAA    2 CAM HOAA
CONECT      OAC    1 NAT
CONECT      OAD    1 CAM
CONECT      OAF    1 NAT
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAI    3 CAK  CD1  HAI
CONECT      CAK    4 CB   CAI  HAK HAKA
CONECT      CAM    3 OAA  OAD  CAO
CONECT      CAO    3 CAG  CAM  CAQ
CONECT      CAP    3 CAH  NAT  CD2
CONECT      CAQ    3 N    CAO  CD2
CONECT      NAT    3 OAC  OAF  CAP
CONECT      CD1    3 CG   CAI  HD1
CONECT      CD2    3 CG   CAP  CAQ
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT     HOAA    1 OAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HD1    1 CD1
END   
HET    BR0             34
HETNAM     BR0 (3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta
HETNAM   2 BR0 [c]quinoline-4,6-dicarboxylic acid
FORMUL      BR0    C14 H12 N2 O6

RESIDUE   BR1     52
CONECT      C18    3 C19  C17  H1
CONECT      C19    3 C18  C20  H2
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H3   H4   BR1
CONECT      C22    3 C20  N2   H6
CONECT      N2     2 C22  C17
CONECT      C17    3 C18  N2   C16
CONECT      C16    3 C17  O2   C15
CONECT      O2     2 C16  C14
CONECT      C15    3 C16  N1   H7
CONECT      N1     2 C15  C14
CONECT      C14    3 O2   N1   C1
CONECT      C1     4 C14  O1   C2   H8
CONECT      O1     2 C1   H9
CONECT      C2     4 C1   C3   H10  H11
CONECT      C3     4 C2   C4   H12  H13
CONECT      C4     4 C3   C5   H14  H15
CONECT      C5     4 C4   C6   H16  H17
CONECT      C6     4 C5   C7   H18  H19
CONECT      C7     4 C6   C8   H20  H21
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H22
CONECT      C10    3 C9   C11  H23
CONECT      C11    3 C10  C12  H24
CONECT      C12    3 C11  C13  H25
CONECT      C13    3 C8   C12  H26
CONECT      H1     1 C18
CONECT      H2     1 C19
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C15
CONECT      H8     1 C1
CONECT      H9     1 O1
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C3
CONECT      H14    1 C4
CONECT      H15    1 C4
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C9
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      BR1    1 C21
END   
HET    BR1             52
HETSYN     BR1 1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one
HETSYN   2 BR1 , bound form
HETNAM     BR1 (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl
HETNAM   2 BR1 }-7-phenylheptan-1-ol
FORMUL      BR1    C22 H25 Br1 N2 O2

RESIDUE   BR2     47
CONECT      C1     3 C2   O3   N12
CONECT      C2     3 C1   C4   C8
CONECT      O3     1 C1
CONECT      C4     3 C2   C5   F10
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   F9
CONECT      F9     1 C8
CONECT      F10    1 C4
CONECT      N11    3 C5   S24 HN11
CONECT      N12    3 C1   C13 HN12
CONECT      C13    4 N12  C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  N21
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      C19    3 C15  N20  O22
CONECT      N20    2 C19  N21
CONECT      N21    2 C16  N20
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      S24    4 N11  C25  O31  O32
CONECT      C25    3 S24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    1 S24
CONECT      O32    1 S24
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H13    1 C13
END   
HET    BR2             47
HETNAM     BR2 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridi
HETNAM   2 BR2 n-5-yl]-3-[(phenylsulfonyl)amino]benzamide
FORMUL      BR2    C20 H15 F2 N5 O4 S1

RESIDUE   BR3     29
CONECT      CA1    3 CB2  CB1  HA1
CONECT      CB2    3 CA1  O    CG2
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2  CZ3  HZ2
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      CZ3    4 CZ2  CE3 HZ31 HZ32
CONECT      CE3    4 CZ3  CG2 HE31 HE32
CONECT      CG2    3 CB2  CE3  CD
CONECT      CD     3 CG2  CG1  HD
CONECT      CG1    3 CD   CB1  CH2
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CH2    4 CG1 HH21 HH22 HH23
CONECT      HA1    1 CA1
CONECT      HZ2    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT      HD     1 CD
CONECT      HB1    1 CB1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HP1    1 P
END   
HET    BR3             29
HETNAM     BR3 (6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE
FORMUL      BR3    C11 H14 O3 P1 1-

RESIDUE   BR4     62
CONECT      C9     4 C8   C10  H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H11
CONECT      C5     3 C6   C4   H51
CONECT      C2     3 C1   C3   H21
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C2   C4   H31
CONECT      C13    3 O1   C12  N1
CONECT      O1     1 C13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      N1     3 C13  C14 HN11
CONECT      C23    4 C14  C24 H231 H232
CONECT      C14    4 N1   C23  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C22    3 C17  C21 H221
CONECT      C19    3 C18  C20 H191
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C19  C21 H201
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O2   OT3
CONECT      O2     1 C25
CONECT      OT3    2 C25 HO31
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H221    1 C22
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO31    1 OT3
END   
HET    BR4             62
HETNAM     BR4 6-PHENYL-4(R)-(7-PHENYL-HEPTANOYLAMINO)-HEXANOIC ACID
FORMUL      BR4    C25 H33 N1 O3

RESIDUE   BR5     18
CONECT      CA1    4 CB2 HA11 HA12 HA13
CONECT      CB2    4 CA1  O   HB21 HB22
CONECT      O      2 CB2  CZ2
CONECT      CZ2    4 O    CA2 HZ21 HZ22
CONECT      CA2    4 CZ2  P   HA21 HA22
CONECT      P      4 CA2  OP1  OP2  HP1
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HP1    1 P
END   
HET    BR5             18
HETNAM     BR5 2-ETHOXYETHYLPHOSPHINATE
FORMUL      BR5    C4 H10 O3 P1 1-

RESIDUE   BR6     30
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C4
CONECT      N1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  HN2 HN2A
CONECT      C3     3 C2   C6   H3
CONECT      N3     2 C12  HN3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 N2   N3   C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    BR6             30
HETNAM     BR6 (E)-4-((4-bromophenylimino)methyl)benzimidamide
FORMUL      BR6    C14 H12 Br1 N3

RESIDUE   BR8     13
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     3 N1   C5   O8
CONECT      O8     1 C6
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
END   
HET    BR8             13
HETNAM     BR8 BARBITURIC ACID
FORMUL      BR8    C4 H4 N2 O3

RESIDUE   BRA     87
CONECT      C40    4 C41  N39  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  N39  H43 H43A
CONECT      N39    3 C40  C43  C38
CONECT      C38    4 N39  C37  H38 H38A
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    3 C37  O52  N17
CONECT      O52    1 C36
CONECT      N17    3 C36  C3  HN17
CONECT      C3     3 N17  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C10  C5
CONECT      C10    3 C6   N19  C9
CONECT      N19    3 C10  C28 HN19
CONECT      C28    3 N19  C29  C27
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C29  C25  H24
CONECT      C25    3 C24  N15  C26
CONECT      N15    3 C25  C16  C18
CONECT      C16    4 N15  H16 H16A H16B
CONECT      C18    4 N15  H18 H18A H18B
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   C11  C9
CONECT      C11    3 C8   C12  H11
CONECT      C9     3 C10  C8   C14
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  N21
CONECT      N21    3 C12  C44 HN21
CONECT      C44    3 N21  O53  C45
CONECT      O53    1 C44
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  N47  H46 H46A
CONECT      N47    3 C46  C48  C51
CONECT      C48    4 N47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 N47  C50  H51 H51A
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN17    1 N17
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN19    1 N19
CONECT      H29    1 C29
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN21    1 N21
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
END   
HET    BRA             87
HETSYN     BRA N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-di
HETSYN   2 BRA yl)bis(3-pyrrolidin-1-ylpropanamide)
HETNAM     BRA 9-[4-(n,n-dimethylamino)phenylamino]-3,6-bis(3-pyrrolid
HETNAM   2 BRA inopropionamido) acridine
FORMUL      BRA    C35 H43 N7 O2

RESIDUE   BRB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      BR4    1 C4
CONECT      O1     2 C7   HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    BRB             16
HETNAM     BRB PARA-BROMOBENZYL ALCOHOL
FORMUL      BRB    C7 H7 Br1 O1

RESIDUE   BRC     38
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  BR1 H121 H122
CONECT      BR1    1 C12
CONECT      HO2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    BRC             38
HETNAM     BRC 12-BROMODODECANOIC ACID
FORMUL      BRC    C12 H23 Br1 O2

RESIDUE   BRD     31
CONECT      C4     3 N3   C5   HC4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C7   C1'
CONECT      C7     3 N1   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      O2     1 C2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' H2'1
CONECT      O3'    2 C3'  H3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C5     3 C4   C6   HC5
CONECT      HC4    1 C4
CONECT      HN3    1 N3
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'1    1 O2'
CONECT      H3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      HC5    1 C5
END   
HET    BRD             31
HETNAM     BRD 1-BETA-RIBOFURANOSYL-1,3-DIAZEPINONE
FORMUL      BRD    C10 H14 N2 O5

RESIDUE   BRE     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H81
CONECT      C9     3 C23  C13  H91
CONECT      O1     1 C5
CONECT      O2     2 C5   HO2
CONECT      C10    3 C6   C14 H101
CONECT      C11    3 C7   C15 H111
CONECT      C12    3 C8   C16 H121
CONECT      C13    3 C9   C16 H131
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14 H151
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20 H181
CONECT      C19    3 C17  C22 H191
CONECT      C20    3 C18  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C19  C21 H221
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
END   
HET    BRE             43
HETSYN     BRE BREQUINAR ANALOG
HETNAM     BRE 2-BIPHENYL-4-YL-6-FLUORO-3-METHYL-QUINOLINE-4-CARBOXYLI
HETNAM   2 BRE C ACID
FORMUL      BRE    C23 H16 F1 N1 O2

RESIDUE   BRF     43
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   N1   C23
CONECT      C4     3 C2   C5   C6
CONECT      N1     2 C3   C7
CONECT      C5     3 C4   O1   O2
CONECT      C23    3 C3   C8   C9
CONECT      C6     3 C4   C7   C10
CONECT      C7     3 N1   C6   C11
CONECT      C8     3 C23  C12  H8
CONECT      C9     3 C23  C13  H9
CONECT      O1     1 C5
CONECT      O2     2 C5   H2
CONECT      C10    3 C6   C14  H10
CONECT      C11    3 C7   C15  H11
CONECT      C12    3 C8   C16  H12
CONECT      C13    3 C9   C16  H13
CONECT      C14    3 C10  C15  F1
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C12  C13  C17
CONECT      F1     1 C14
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  F2
CONECT      C19    3 C17  C22  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C19  C21  H22
CONECT      F2     1 C18
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H2     1 O2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRF             43
HETNAM     BRF 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINO
HETNAM   2 BRF LINE-4-CARBOXYLIC ACID
FORMUL      BRF    C23 H15 F2 N1 O2

RESIDUE   BRG     16
CONECT      N9     2 C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   BR
CONECT      BR     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H7     1 N7
END   
HET    BRG             16
HETNAM     BRG 8-BROMOGUANINE
FORMUL      BRG    C5 H4 Br1 N5 O1

RESIDUE   BRH     20
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   BR1  C6
CONECT      BR1    1 C5
CONECT      C6     3 C5   O3   N2
CONECT      O3     2 C6   H7
CONECT      N2     2 C6   O4
CONECT      O4     2 C4   N2
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 O3
END   
HET    BRH             20
HETSYN     BRH BR-HIBO
HETNAM     BRH (S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONI
HETNAM   2 BRH C ACID
FORMUL      BRH    C6 H7 Br1 N2 O4

RESIDUE   BRI     25
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    BRI             25
HETNAM     BRI (O4)-METHYL-2-DEOXYFUCOSE
FORMUL      BRI    C7 H14 O4

RESIDUE   BRJ      9
CONECT      OB1    2 CB1  HB1
CONECT      CB1    4 OB1  CB  HB11 HB12
CONECT      CB     4 CB1  BR1 HB1A  HB2
CONECT      BR1    1 CB
CONECT      HB1    1 OB1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB1A    1 CB
CONECT      HB2    1 CB
END   
HET    BRJ              9
HETNAM     BRJ 2-BROMOETHANOL
FORMUL      BRJ    C2 H5 Br1 O1

RESIDUE   BRK     42
CONECT      CAB    4 OAP HAB1 HAB2 HAB3
CONECT      OAP    2 CAB  CAU
CONECT      CAU    3 OAP  CAJ  CAI
CONECT      CAJ    3 CAU  CAL  HAJ
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAI    3 CAU  CAK  HAI
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAW    3 CAL  CAK  CAR
CONECT      CAR    3 CAW  OAD  CAY
CONECT      OAD    1 CAR
CONECT      CAY    3 CAR  SAQ  CAV
CONECT      SAQ    2 CAY  CAX
CONECT      CAV    3 CAY  NAC  NAM
CONECT      NAC    3 CAV HAC1 HAC2
CONECT      NAM    3 CAV  CAX  HAM
CONECT      CAX    3 SAQ  NAM  NAN
CONECT      NAN    2 CAX  CAS
CONECT      CAS    3 NAN  CAE  CAF
CONECT      CAE    3 CAS  CAG  HAE
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAT    3 CAG  OAO  CAH
CONECT      OAO    2 CAT  CAA
CONECT      CAA    4 OAO HAA1 HAA2 HAA3
CONECT      CAH    3 CAT  CAF  HAH
CONECT      CAF    3 CAS  CAH  HAF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAM    1 NAM
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
END   
HET    BRK             42
HETNAM     BRK {(2Z)-4-AMINO-2-[(4-METHOXYPHENYL)IMINO]-2,3-DIHYDRO-1,
HETNAM   2 BRK 3-THIAZOL-5-YL}(4-METHOXYPHENYL)METHANONE
FORMUL      BRK    C18 H17 N3 O3 S1

RESIDUE   BRL     44
CONECT      S1     2 C2   C5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O13    2 C10  C14
CONECT      N3     3 C2   C4   HN3
CONECT      N16    3 C15  C16  C17
CONECT      N18    2 C17  C19
CONECT      C2     3 S1   O2   N3
CONECT      C4     3 O4   N3   C5
CONECT      C5     4 S1   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O13  C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      C16    4 N16 H161 H162 H163
CONECT      C17    3 N16  N18  C22
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    BRL             44
HETSYN     BRL BRL49653; ROSIGLITAZONE
HETNAM     BRL 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMI
HETNAM   2 BRL NO)ETHOXY]PHENYL]METHYL]-(9CL)
FORMUL      BRL    C18 H19 N3 O3 S1

RESIDUE   BRM      8
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      C2     4 C1   BR2  H21  H22
CONECT      BR2    1 C2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O2
END   
HET    BRM              8
HETNAM     BRM 2-BROMOACETYL GROUP
FORMUL      BRM    C2 H3 Br1 O2

RESIDUE   BRN     36
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   NA   NB
CONECT      NA     2 C7   HA
CONECT      NB     3 C7   HB1  HB2
CONECT      N1     3 C1   N    HN1
CONECT      N      2 N1   N1'
CONECT      N1'    2 N    C1'
CONECT      C1'    3 N1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  NA'  NB'
CONECT      NA'    2 C7'  HA'
CONECT      NB'    3 C7' HB'1 HB'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 NA
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HA'    1 NA'
CONECT     HB'1    1 NB'
CONECT     HB'2    1 NB'
END   
HET    BRN             36
HETSYN     BRN DIMINAZINE ACETURATE; 1,3-TRIS-(4'AMIDINOPHENYL)TRIAZIN
HETSYN   2 BRN E
HETNAM     BRN BERENIL
FORMUL      BRN    C14 H15 N7

RESIDUE   BRO      1
END   
HET    BRO              1
HETNAM     BRO BROMO GROUP
FORMUL      BRO    Br1

RESIDUE   BRP     10
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C3   BR
CONECT      C3     4 C2   O    H31  H32
CONECT      BR     1 C2
CONECT      O      2 C3   H
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 O
END   
HET    BRP             10
HETNAM     BRP 2-BROMO-2-PROPENE-1-OL
FORMUL      BRP    C3 H5 Br1 O1

RESIDUE   BRQ     35
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAS    3 CAL  CL   CAF
CONECT      CL     1 CAS
CONECT      CAF    3 CAS  CAE  HAF
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAT    3 CAL  CAI  NAN
CONECT      NAN    3 CAT  CAV  HAN
CONECT      CAV    3 NAN  SAO  NAM
CONECT      SAO    2 CAV  CAW
CONECT      NAM    3 CAV  CAR  HAM
CONECT      CAR    3 NAM  NAA  CAW
CONECT      NAA    3 CAR  H1   H2
CONECT      CAW    3 SAO  CAR  CAP
CONECT      CAP    3 CAW  OAB  CAU
CONECT      OAB    1 CAP
CONECT      CAU    3 CAP  CAJ  CAK
CONECT      CAJ    3 CAU  CAG  HAJ
CONECT      CAG    3 CAJ  CAQ  HAG
CONECT      CAQ    3 CAG  F    CAH
CONECT      F      1 CAQ
CONECT      CAH    3 CAQ  CAK  HAH
CONECT      CAK    3 CAU  CAH  HAK
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 NAM
CONECT      H1     1 NAA
CONECT      H2     1 NAA
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
END   
HET    BRQ             35
HETNAM     BRQ {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOR
HETNAM   2 BRQ OPHENYL)METHANONE
FORMUL      BRQ    C16 H12 Cl1 F1 N3 O1 S1 1+

RESIDUE   BRR     28
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C11  C5   H6
CONECT      C11    3 C6   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      C5     4 C6   N3   H51  H52
CONECT      N3     3 C5   C2   O4
CONECT      C2     3 N3   O1   H2
CONECT      O1     1 C2
CONECT      O4     2 N3   HO4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H13    1 O13
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    BRR             28
HETNAM     BRR (2R)-2-{[FORMYL(HYDROXY)AMINO]METHYL}HEXANOIC ACID
FORMUL      BRR    C8 H15 N1 O4

RESIDUE   BRS     33
CONECT      N1     3 O2   O3   C12
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      N4     3 O5   O6   C8
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      C7     3 C8   C12  HC7
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  O13
CONECT      C12    3 N1   C7   C11
CONECT      O13    2 C11 HO13
CONECT      C14    3 C15  C19 HC14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 CL20
CONECT      C19    3 C14  C18 HC19
CONECT     CL20    1 C18
CONECT      C21    4 C10  C15  C22 HC21
CONECT      C22    4 C21 H221 H222 H223
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     HC21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    BRS             33
HETSYN     BRS DNP-19
HETNAM     BRS 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL
FORMUL      BRS    C14 H11 Cl1 N2 O5

RESIDUE   BRT     15
CONECT      C2     3 N3   C1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   BR   C6
CONECT      BR     1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   O9   N8
CONECT      O9     1 C7
CONECT      N8     3 C7  H8N1 H8N2
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
END   
HET    BRT             15
HETNAM     BRT 5-BROMONICOTINAMIDE
FORMUL      BRT    C6 H5 Br1 N2 O1

RESIDUE   BRU     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      BR     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    BRU             33
HETNAM     BRU 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BRU    C9 H12 Br1 N2 O8 P1

RESIDUE   BRV     20
CONECT      C10    3 C3   O11  O12
CONECT      C7     3 C1   O8   O9
CONECT      C5     3 C4   N13  C6
CONECT      C4     3 C5   C3   BR2
CONECT      C3     3 C10  C4   C2
CONECT      C2     3 C3   BR1  C1
CONECT      N13    3 C5  HN13 HN1A
CONECT      BR1    1 C2
CONECT      BR2    1 C4
CONECT      BR3    1 C6
CONECT      C1     3 C7   C2   C6
CONECT      C6     3 C5   BR3  C1
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      HO8    1 O8
CONECT     HO12    1 O12
END   
HET    BRV             20
HETSYN     BRV 5-Amino-2,4,6-tribromoisophthalic acid
HETNAM     BRV 5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid
FORMUL      BRV    C8 H4 Br3 N1 O4

RESIDUE   BRW     32
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  N24
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21 BR21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      N24    2 C2   O39
CONECT      O39    2 N24  H39
CONECT     BR21    1 C20
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H39    1 O39
END   
HET    BRW             32
HETSYN     BRW (3E)-6'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-OXIME
HETNAM     BRW 6-BROMOINDIRUBIN-3'-OXIME
FORMUL      BRW    C16 H10 Br1 N3 O2

RESIDUE   BRX     32
CONECT      O2     1 C2
CONECT      C2     3 O2   N2   C1
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H41C H42C
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N9   C8
CONECT      N9     3 C9   O9B  O9A
CONECT      O9B    1 N9
CONECT      O9A    1 N9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C1     4 C2   BR1  BR2  H1
CONECT      BR1    1 C1
CONECT      BR2    1 C1
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      H4     1 O4
CONECT      HA     1 O5
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H8     1 C8
END   
HET    BRX             32
HETNAM     BRX BROMAMPHENICOL
FORMUL      BRX    C11 H12 Br2 N2 O5

RESIDUE   BRY     30
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  O1
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  H4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  BR1
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      O1     1 C2
CONECT      BR1    1 C21
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    BRY             30
HETNAM     BRY (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIAT
HETNAM   2 BRY E
FORMUL      BRY    C16 H9 Br1 N2 O2

RESIDUE   BRZ     45
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   O14
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C1   C9  HC10
CONECT      O11    2 C4   C12
CONECT      C12    4 O11  C13  C20 HC12
CONECT      C13    4 C3   C12 HC11 HC1A
CONECT      O14    1 C8
CONECT      C15    4 C9   C16  C17  C18
CONECT      C16    4 C15 HC61 HC62 HC63
CONECT      C17    4 C15 HC71 HC72 HC73
CONECT      C18    3 C15  C19 HC18
CONECT      C19    3 C18 HC91 HC92
CONECT      C20    4 C12  O21  C22  C23
CONECT      O21    2 C20 HO21
CONECT      C22    4 C20 HC21 HC22 HC23
CONECT      C23    4 C20 HC31 HC32 HC33
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC10    1 C10
CONECT     HC12    1 C12
CONECT     HC11    1 C13
CONECT     HC1A    1 C13
CONECT     HC61    1 C16
CONECT     HC62    1 C16
CONECT     HC63    1 C16
CONECT     HC71    1 C17
CONECT     HC72    1 C17
CONECT     HC73    1 C17
CONECT     HC18    1 C18
CONECT     HC91    1 C19
CONECT     HC92    1 C19
CONECT     HO21    1 O21
CONECT     HC21    1 C22
CONECT     HC22    1 C22
CONECT     HC23    1 C22
CONECT     HC31    1 C23
CONECT     HC32    1 C23
CONECT     HC33    1 C23
END   
HET    BRZ             45
HETNAM     BRZ 6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-D
HETNAM   2 BRZ IHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
FORMUL      BRZ    C19 H22 O4

RESIDUE   BS1     56
CONECT      C17    4 N1  H171 H172 H173
CONECT      N1     4 C17  C16  C3   C2
CONECT      C16    4 N1  H161 H162 H163
CONECT      C3     4 N1   C12  C8   H3
CONECT      C12    4 C3   C13 H121 H122
CONECT      C13    4 C12  C2  H131 H132
CONECT      C2     4 N1   C13  C7   H2
CONECT      C8     4 C3   C6  H81C H82C
CONECT      C6     4 C8   C7   O1   H6
CONECT      C7     4 C2   C6  H71C H72C
CONECT      O1     2 C6   C1
CONECT      C1     4 O1   C5   C4   H1
CONECT      C5     3 C1   C19  C9
CONECT      C19    3 C5   C23  H19
CONECT      C23    3 C19  C26  H23
CONECT      C26    3 C23  C21  H26
CONECT      C21    3 C26  C9   H21
CONECT      C9     3 C5   C21  C15
CONECT      C15    4 C9   C14 H151 H152
CONECT      C14    4 C15  C10 H141 H142
CONECT      C10    3 C14  C22  C4
CONECT      C22    3 C10  C25  H22
CONECT      C25    3 C22  C24  H25
CONECT      C24    3 C25  C18  H24
CONECT      C18    3 C24  C4   H18
CONECT      C4     3 C1   C10  C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H18    1 C18
END   
HET    BS1             56
HETNAM     BS1 (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YL
HETNAM   2 BS1 OXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
FORMUL      BS1    C24 H30 N1 O1 1+

RESIDUE   BS2     63
CONECT      CAY    3 CAL  CAW  CBD
CONECT      CAL    3 CAY  CAF  HAL
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAJ  HAD
CONECT      CAJ    3 CAD  CAW  HAJ
CONECT      CAW    3 CAY  CAJ  CAN
CONECT      CAN    4 CAW  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAX HAO1 HAO2
CONECT      CAX    3 CAO  CAK  CAZ
CONECT      CAK    3 CAX  CAE  HAK
CONECT      CAE    3 CAK  CAG  HAE
CONECT      CAG    3 CAE  CAM  HAG
CONECT      CAM    3 CAG  CAZ  HAM
CONECT      CAZ    3 CAX  CAM  CBD
CONECT      CBD    4 CAY  CAZ  OAU  HBD
CONECT      OAU    2 CBD  CBA
CONECT      CBA    4 OAU  CAT  CAS  HBA
CONECT      CAT    4 CBA  CBC HAT1 HAT2
CONECT      CAS    4 CBA  CBB HAS1 HAS2
CONECT      CBB    4 CAS  CAP  NBE  HBB
CONECT      CAP    4 CBB  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBC HAQ1 HAQ2
CONECT      CBC    4 CAT  CAQ  NBE  HBC
CONECT      NBE    4 CBB  CBC  CAR  HBE
CONECT      CAR    4 NBE  CAV HAR1 HAR2
CONECT      CAV    3 CAR  CAH  CAI
CONECT      CAH    3 CAV  CAB  HAH
CONECT      CAB    3 CAH  CAA  HAB
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAI  HAC
CONECT      CAI    3 CAV  CAC  HAI
CONECT      HAL    1 CAL
CONECT      HBD    1 CBD
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAJ    1 CAJ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAK    1 CAK
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HBA    1 CBA
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HBE    1 NBE
END   
HET    BS2             63
HETNAM     BS2 (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,
HETNAM   2 BS2 D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE
FORMUL      BS2    C29 H32 N1 O1 1+

RESIDUE   BS3      1
END   
HET    BS3              1
HETNAM     BS3 Bismuth(III) ION
FORMUL      BS3    Bi1 3+

RESIDUE   BS4     31
CONECT      NAA    3 CAP HNAA HNAB
CONECT      OAB    1 CAO
CONECT      OAC    1 SAS
CONECT      OAD    1 SAS
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAL  CAP  HAJ
CONECT      CAK    3 CAM  CAP  HAK
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAM    3 CAK  CAR  HAM
CONECT      NAN    3 CAO  SAS HNAN
CONECT      CAO    3 OAB  NAN  CAQ
CONECT      CAP    3 NAA  CAJ  CAK
CONECT      CAQ    3 CAH  CAI  CAO
CONECT      CAR    3 CAL  CAM  SAS
CONECT      SAS    4 OAC  OAD  NAN  CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAN    1 NAN
END   
HET    BS4             31
HETNAM     BS4 N-[(4-aminophenyl)sulfonyl]benzamide
FORMUL      BS4    C13 H12 N2 O3 S1

RESIDUE   BS5     67
CONECT      S      4 N5'  NBB  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N1B    3 C3B  C5B HN1B
CONECT      S1B    2 C2B  C6B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2B    4 S1B  C4B  C7B  H2B
CONECT      N2B    3 C3B  C4B HN2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3B    3 N1B  N2B  O3B
CONECT      O3B    1 C3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4B    4 C2B  N2B  C5B  H4B
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 S    C5' HN5'
CONECT      C5B    4 N1B  C4B  C6B  H5B
CONECT      C6B    4 S1B  C5B  H6B H6BA
CONECT      C7B    4 C2B  C8B  H7B H7BA
CONECT      C8B    4 C7B  C9B  H8B H8BA
CONECT      C9B    4 C8B  CAB  H9B H9BA
CONECT      CAB    4 C9B  CBB  HAB HABA
CONECT      CBB    3 CAB  NBB  OCB
CONECT      NBB    3 S    CBB HNBB
CONECT      OCB    1 CBB
CONECT      OP1    1 S
CONECT      OP2    1 S
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN1B    1 N1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
CONECT     HN2B    1 N2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT      H7B    1 C7B
CONECT     H7BA    1 C7B
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H9B    1 C9B
CONECT     H9BA    1 C9B
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HNBB    1 NBB
END   
HET    BS5             67
HETNAM     BS5 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno
HETNAM   2 BS5 [3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosin
HETNAM   3 BS5 e
FORMUL      BS5    C20 H29 N9 O7 S2

RESIDUE   BSA     26
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S8   C10  H71  H72
CONECT      S8     4 C7   O11  O12  O15
CONECT      N9     3 C10  C13  HN9
CONECT      C10    4 C7   N9  H101 H102
CONECT      O11    2 S8   H11
CONECT      O12    1 S8
CONECT      C13    3 C1   N9   O14
CONECT      O14    1 C13
CONECT      O15    1 S8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 O11
END   
HET    BSA             26
HETNAM     BSA 2-(BENZOYLAMINO)ETHANESULFONIC ACID
FORMUL      BSA    C9 H11 N1 O4 S1

RESIDUE   BSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19 H20C
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H20C    1 C20
END   
HET    BSB             34
HETNAM     BSB N-BENZYL-4-SULFAMOYL-BENZAMIDE
FORMUL      BSB    C14 H14 N2 O3 S1

RESIDUE   BSC     34
CONECT      CAB    4 CAC HAB1 HAB2 HAB3
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  SAF HAE1 HAE2
CONECT      NAA    3 SAF HAA1 HAA2
CONECT      OAG    1 SAF
CONECT      CAH    4 SAF  CB  HAH1 HAH2
CONECT      CB     4 CAH  CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   HN1  HN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HSAF    1 SAF
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    BSC             34
HETSYN     BSC L-BUTHIONINE-[S,R]-SULFOXIMINE
HETNAM     BSC (S)-2-AMINO-4-(AMINO-BUTYLHYDROSULFINYL)BUTANOIC ACID
FORMUL      BSC    C8 H20 N2 O3 S1

RESIDUE   BSD     89
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      N21    3 C17  C21  H21
CONECT      C21    3 N21  O21  C23
CONECT      O21    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N22
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C22
CONECT      C28    3 C23  C27  H28
CONECT      N22    3 C25  C29  S2
CONECT      C29    4 N22 H291 H292 H293
CONECT      S2     4 N22  O23  O24  C20
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      C20    4 S2  H201 H202 H203
CONECT      C22    3 C27  O22  N3
CONECT      O22    1 C22
CONECT      N3     3 C22  C31  H3
CONECT      C31    4 N3   C32  C39  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C39    4 C31  O3   C30  H39
CONECT      O3     2 C39  HA
CONECT      C30    4 C39  N4  H301 H302
CONECT      N4     3 C30  C41  H4
CONECT      C41    4 N4   C42 H411 H412
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  O4
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      O4     2 C44  C48
CONECT      C48    4 O4  H481 H482 H483
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H21    1 N21
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 N3
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H39    1 C39
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      HA     1 O3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H4     1 N4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT      H47    1 C47
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    BSD             89
HETNAM     BSD N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino
HETNAM   2 BSD ]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phe
HETNAM   3 BSD nylethyl]benzene-1,3-dicarboxamide
FORMUL      BSD    C36 H42 N4 O6 S1

RESIDUE   BSE     17
CONECT      N      3 CC   H    H2
CONECT      CC     4 N    CA   HC1  HC2
CONECT      CA     4 CC   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
END   
HET    BSE             17
HETNAM     BSE BETA-3-SERINE
FORMUL      BSE    C4 H9 N1 O3

RESIDUE   BSF     27
CONECT      OAA    1 SAP
CONECT      OAB    1 SAP
CONECT      OAC    2 BOR  H11
CONECT      OAD    2 BOR  H12
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAK    4 NAM  BOR  HAK HAKA
CONECT      CAL    4 CAN  SAP  HAL HALA
CONECT      NAM    3 CAK  SAP HNAM
CONECT      CAN    3 CAI  CAJ  CAL
CONECT      SAP    4 OAA  OAB  CAL  NAM
CONECT      BOR    3 OAC  OAD  CAK
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      H11    1 OAC
CONECT      H12    1 OAD
END   
HET    BSF             27
HETNAM     BSF {[(benzylsulfonyl)amino]methyl}boronic acid
FORMUL      BSF    C8 H12 B1 N1 O4 S1

RESIDUE   BSG     30
CONECT      OAA    2 CAO  H10
CONECT      OAB    1 SAS
CONECT      OAC    1 SAS
CONECT      OAD    1 CAO
CONECT      OAE    2 BOR  H11
CONECT      OAF    2 BOR  H12
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAI    3 CAK  CAP  HAI
CONECT      CAJ    3 CAH  CAQ  HAJ
CONECT      CAK    3 CAI  CAQ  HAK
CONECT      CAL    4 NAN  BOR  HAL HALA
CONECT      CAM    4 CAP  SAS  HAM HAMA
CONECT      NAN    3 CAL  SAS HNAN
CONECT      CAO    3 OAA  OAD  CAQ
CONECT      CAP    3 CAH  CAI  CAM
CONECT      CAQ    3 CAJ  CAK  CAO
CONECT      SAS    4 OAB  OAC  CAM  NAN
CONECT      BOR    3 OAE  OAF  CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT      H10    1 OAA
CONECT      H11    1 OAE
CONECT      H12    1 OAF
END   
HET    BSG             30
HETNAM     BSG 4-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic 
HETNAM   2 BSG acid
FORMUL      BSG    C9 H12 B1 N1 O6 S1

RESIDUE   BSH     43
CONECT      OAA    2 CAT  H16
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      OAD    1 CAT
CONECT      OAE    2 BOR  H17
CONECT      OAF    2 BOR  H18
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAL  HAI
CONECT      CAJ    3 CAH  CAM  HAJ
CONECT      CAK    3 CAN  CAO  HAK
CONECT      CAL    3 CAI  CAU  HAL
CONECT      CAM    3 CAJ  CAU  HAM
CONECT      CAN    3 CAK  CAV  HAN
CONECT      CAO    3 CAK  CAW  HAO
CONECT      CAP    3 CAV  CAW  HAP
CONECT      CAQ    4 CAV  CAX  HAQ HAQA
CONECT      CAR    4 CAU  SAZ  HAR HARA
CONECT      NAS    3 CAX  SAZ HNAS
CONECT      CAT    3 OAA  OAD  CAW
CONECT      CAU    3 CAL  CAM  CAR
CONECT      CAV    3 CAN  CAP  CAQ
CONECT      CAW    3 CAO  CAP  CAT
CONECT      CAX    4 CAQ  NAS  BOR  HAX
CONECT      SAZ    4 OAB  OAC  CAR  NAS
CONECT      BOR    3 OAE  OAF  CAX
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HAX    1 CAX
CONECT      H16    1 OAA
CONECT      H17    1 OAE
CONECT      H18    1 OAF
END   
HET    BSH             43
HETNAM     BSH 3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)e
HETNAM   2 BSH thyl]benzoic acid
FORMUL      BSH    C16 H18 B1 N1 O6 S1

RESIDUE   BSI     47
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C7   C4
CONECT      C7     4 C3   N8  HC71 HC72
CONECT      C9     4 C10  N8   C43  HC9
CONECT      C10    4 C9   C4  HC01 HC02
CONECT      C16    3 C21  S15  C17
CONECT      C19    3 C20  C22  C18
CONECT      C20    3 C19  C21 HC20
CONECT      C21    3 C16  C20 HC21
CONECT      C22    3 C19  C27  C23
CONECT      C24    3 C23  C25 HC24
CONECT      C27    3 C22  C26 HC27
CONECT      O28    1 S15
CONECT      C4     3 C3   C10  C5
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N8     3 C7   C9   S15
CONECT      S15    4 C16  O28  N8   O29
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C19  C17 HC18
CONECT      C23    3 C22  C24 HC23
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C27  C25 HC26
CONECT      O29    1 S15
CONECT      C43    3 C9   O45  O46
CONECT      O45    1 C43
CONECT      O46    2 C43 HO46
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC02    1 C10
CONECT     HC20    1 C20
CONECT     HC21    1 C21
CONECT     HC24    1 C24
CONECT     HC27    1 C27
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC23    1 C23
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HO46    1 O46
END   
HET    BSI             47
HETNAM     BSI 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
HETNAM   2 BSI -3-CARBOXYLIC ACID
FORMUL      BSI    C22 H19 N1 O4 S1

RESIDUE   BSJ    136
CONECT      O56    2 C66  H56
CONECT      C66    4 O56  C65  C61  H66
CONECT      C65    4 C66  O55  C64  H65
CONECT      O55    2 C65  H55
CONECT      C64    4 C65  N53  C63  H64
CONECT      N53    3 C64 H531 H532
CONECT      C63    4 C64  C62 H631 H632
CONECT      C62    4 C63  N52  C61  H62
CONECT      N52    3 C62 H521 H522
CONECT      C61    4 C66  C62  O54  H61
CONECT      O54    2 C61  C60
CONECT      C60    4 O54  O53  C55  H60
CONECT      O53    2 C60  C59
CONECT      C55    4 C60  N50  C56  HA
CONECT      N50    3 C55 H501 H502
CONECT      C56    4 C55  O51  C57  HB
CONECT      O51    2 C56  H51
CONECT      C57    4 C56  O52  C59  H57
CONECT      O52    2 C57  H52
CONECT      C59    4 O53  C57  C58  H59
CONECT      C58    4 C59  N51 H581 H582
CONECT      N51    3 C58  C54  HC
CONECT      C54    3 N51  O57  C53
CONECT      O57    1 C54
CONECT      C53    4 C54  C52  HA1  HB2
CONECT      C52    4 C53  S1   HB1  HC2
CONECT      S1     2 C52  C51
CONECT      C51    4 S1   C50 H511 H512
CONECT      C50    3 C51  N49  H50
CONECT      N49    2 C50  C49
CONECT      C49    3 N49  O49  C48
CONECT      O49    1 C49
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  N46 H471 H472
CONECT      N46    3 C47  C46  H46
CONECT      C46    3 N46  O46  C45
CONECT      O46    1 C46
CONECT      C45    4 C46  O45  C42  H45
CONECT      O45    2 C45  HD
CONECT      C42    4 C45  C43  C44  C41
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C41    4 C42  O33 H411 H412
CONECT      O33    2 C41  P3
CONECT      P3     4 O33  O31  O32  O24
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O24    2 P3   P2
CONECT      P2     4 O24  O22  O23  O21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT      O21    2 P2   C15
CONECT      C15    4 O21  C14 H151 H152
CONECT      C14    4 C15  O17  C13  H14
CONECT      O17    2 C14  C11
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13  P1
CONECT      P1     4 O13  O16  O14  O15
CONECT      O16    2 P1   H16
CONECT      O14    2 P1   HE
CONECT      O15    1 P1
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12  HF
CONECT      C11    4 O17  C12  N1   H11
CONECT      N1     3 C11  C1   C5
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C5   C3
CONECT      C5     3 N1   C2   N5
CONECT      N5     2 C5   C4
CONECT      C4     3 N5   N4   H4
CONECT      N4     2 C4   C3
CONECT      C3     3 C2   N4   N3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H56    1 O56
CONECT      H66    1 C66
CONECT      H65    1 C65
CONECT      H61    1 C61
CONECT      H55    1 O55
CONECT      H64    1 C64
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H62    1 C62
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT      H60    1 C60
CONECT      HA     1 C55
CONECT      H59    1 C59
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      HB     1 C56
CONECT      H51    1 O51
CONECT      H57    1 C57
CONECT      H52    1 O52
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      HC     1 N51
CONECT      HA1    1 C53
CONECT      HB2    1 C53
CONECT      HB1    1 C52
CONECT      HC2    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H50    1 C50
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H46    1 N46
CONECT      H45    1 C45
CONECT      HD     1 O45
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H411    1 C41
CONECT     H412    1 C41
xxCONECT      H32    1 O32
xxCONECT      H23    1 O23
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
xxCONECT      H16    1 O16
CONECT      HE     1 O14
CONECT      HF     1 O12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    BSJ            136
HETNAM     BSJ (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6
HETNAM   2 BSJ S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydro
HETNAM   3 BSJ xytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,
HETNAM   4 BSJ 15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,
HETNAM   5 BSJ 3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosph
HETNAM   6 BSJ onooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphospha
HETNAM   7 BSJ te
FORMUL      BSJ    C36 H62 N11 O23 P3 S1

RESIDUE   BSM     45
CONECT      C22    4 O21 H221 H222 H223
CONECT      O21    2 C22  C18
CONECT      C18    3 O21  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C7   H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C7   H16
CONECT      C7     3 C20  C16  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C8   N1
CONECT      C8     3 C2   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C26  H10
CONECT      C26    4 N10  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N1     2 C2   N5
CONECT      N5     3 N1   C4   H5
CONECT      C4     3 C3   N5   C6
CONECT      C6     3 C4   C11  C15
CONECT      C11    3 C6   C12  H11
CONECT      C12    3 C11 CL25  C13
CONECT     CL25    1 C12
CONECT      C13    3 C12  O24  C14
CONECT      O24    2 C13  H24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C6   C14  O23
CONECT      O23    2 C15  H23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H10    1 N10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H24    1 O24
CONECT      H14    1 C14
CONECT      H23    1 O23
END   
HET    BSM             45
HETNAM     BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH
HETNAM   2 BSM ENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
FORMUL      BSM    C19 H18 Cl1 N3 O4

RESIDUE   BSO     33
CONECT      C11    3 O11  O12  C10
CONECT      O11    2 C11  H11
CONECT      O12    1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C8   C2  H7C1 H7C2
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     3 C2   C6   O10
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   H1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HA
CONECT      C4     4 C2   C5   N2   H4
CONECT      O10    1 S1
CONECT      H11    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      HA     1 N2
CONECT      H4     1 C4
END   
HET    BSO             33
HETSYN     BSO 5-[(3AR,4R,6AS)-5-OXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]
HETSYN   2 BSO IMIDAZOL-4-YL]PENTANOIC ACID
HETNAM     BSO BIOTIN-D-SULFOXIDE
FORMUL      BSO    C10 H16 N2 O4 S1

RESIDUE   BSP     44
CONECT      C5     3 C4   C6   BR5
CONECT      C4     3 C5   C3   BR4
CONECT      C3     3 C4   C8   C2
CONECT      C8     3 C3   C7   C9
CONECT      C7     3 C8   C6   BR7
CONECT      C6     3 C5   C7   BR6
CONECT      BR6    1 C6
CONECT      BR7    1 C7
CONECT      BR5    1 C5
CONECT      BR4    1 C4
CONECT      C9     3 C8   O1   O9
CONECT      O1     2 C9   C2
CONECT      O9     1 C9
CONECT      C2     4 C3   O1   C1'  C1B
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  S1'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      S1'    4 C3'  OS1  OS2  OS3
CONECT      OS1    1 S1'
CONECT      OS2    1 S1'
CONECT      OS3    1 S1'
CONECT      C1B    3 C2   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  S1B
CONECT      C4B    3 C3B  C5B  O4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O4B    2 C4B  H4B
CONECT      S1B    4 C3B  OSA  OSB  OSC
CONECT      OSA    1 S1B
CONECT      OSB    1 S1B
CONECT      OSC    1 S1B
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4B    1 O4B
END   
HET    BSP             44
HETSYN     BSP BROMOSULFALEIN
HETNAM     BSP 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDE
HETNAM   2 BSP NE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
FORMUL      BSP    C20 H8 Br4 O10 S2 2-

RESIDUE   BST     59
CONECT      O4     2 C6'  HO4
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   N4   O6
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  N6   H4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      O3     1 C6'
CONECT      C6'    3 O4   C5'  O3
CONECT      N6     3 C4'  C7   HN6
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N9   C10  H9
CONECT      N9     3 C9  HN91 HN92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    3 N12  N14  N15
CONECT      N14    2 C14  H14
CONECT      N15    3 C14 H151 H152
CONECT      N4     3 C4  HN41 HN42
CONECT      O6     2 C4   HO6
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN6    1 N6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 N14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO6    1 O6
END   
HET    BST             59
HETSYN     BST TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
HETNAM     BST 6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-Y
HETNAM   2 BST L)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3
HETNAM   3 BST ,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      BST    C17 H28 N8 O6

RESIDUE   BSU     28
CONECT      N7     3 C8   C5   H22
CONECT      C8     3 N7   N9   O11
CONECT      N9     3 C8   C10  H23
CONECT      O11    1 C8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C3   C1   H21
CONECT      C1     3 C2   C6   H11
CONECT      C6     3 C5   C1   H61
CONECT      C10    3 N9   C16  C12
CONECT      C16    3 C10  C15 H161
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C15  C13 H141
CONECT      C13    3 C14  C12 H131
CONECT      C12    3 C10  C13 H121
CONECT      H22    1 N7
CONECT      H23    1 N9
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT     H161    1 C16
CONECT     H151    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
END   
HET    BSU             28
HETSYN     BSU DIPHENYLCARBAMIDE
HETNAM     BSU 1,3-DIPHENYLUREA
FORMUL      BSU    C13 H12 N2 O1

RESIDUE   BSZ     20
CONECT      S      4 CG   OB1  OB2  OXT
CONECT      CL     1 CE2
CONECT      CG     3 S    CD1  CD2
CONECT      CH     4 OH   HH   HHA  HHB
CONECT      OH     2 CH   CZ
CONECT      CZ     3 OH   CE1  CE2
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CL   CZ   CD2
CONECT      OXT    2 S    HXT
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HHB    1 CH
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    BSZ             20
HETNAM     BSZ 3-chloro-4-methoxybenzenesulfonic acid
FORMUL      BSZ    C7 H7 Cl1 O4 S1

RESIDUE   BT1     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     3 C9   C13  O1
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  N1   H15
CONECT      N1     2 C15  C19
CONECT      C19    3 N1   C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT1             74
HETNAM     BT1 {2-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPH
HETNAM   2 BT1 EN-3-YL}-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-METHANON
HETNAM   3 BT1 E
FORMUL      BT1    C32 H35 N3 O3 S1

RESIDUE   BT2     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BT2             76
HETNAM     BT2 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT2 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHENE
FORMUL      BT2    C33 H38 N2 O2 S1

RESIDUE   BT3     76
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  N1   O2
CONECT      N1     2 C16  C20
CONECT      C20    3 C10  N1   H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  H32
CONECT      C19    3 C32  C21  O3
CONECT      C21    3 C11  C19  H21
CONECT      O3     2 C19  C25
CONECT      C25    4 O3   C33 H251 H252
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C26  C27  C33
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C33    4 C25  N2  H331 H332
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BT3             76
HETNAM     BT3 3-[4-(2-PYRROLIDIN-1-YL-ETHOXY)-BENZYL]-2-4-(2-PYRROLID
HETNAM   2 BT3 IN-1-YL-ETHOXY)-PHENYL] -BENZO[B]THIOPHEN-6-OL
FORMUL      BT3    C32 H37 N3 O3 S1

RESIDUE   BT5     66
CONECT      CBB    3 OBB  OCB  CAB
CONECT      OBB    2 CBB  P
CONECT      OCB    1 CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H4
CONECT      C4B    4 C2B  C5B  N2B  H4B
CONECT      P      4 OBB  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H4     1 N2B
CONECT      H4B    1 C4B
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    BT5             66
HETNAM     BT5 BIOTINYL-5-AMP
FORMUL      BT5    C20 H28 N7 O9 P1 S1

RESIDUE   BT6     13
CONECT      S1     2 C1   HS1
CONECT      C1     3 S1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      HS1    1 S1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    BT6             13
HETNAM     BT6 benzenethiol
FORMUL      BT6    C6 H6 S1

RESIDUE   BT8     54
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C13    4 N08  C12  H13 H13A
CONECT      C15    4 C14  O16  H15 H15A
CONECT      C17    3 C22  O16  C18
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  O23
CONECT      C22    3 C17  C21  H22
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  N08
CONECT      N06    2 C05  N07
CONECT      N07    2 C02  N06
CONECT      N08    3 C13  C05  C09
CONECT      C09    4 C10  N08  H09 H09A
CONECT      C11    4 C10  C12  C14  H11
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    4 C15  C11  H14 H14A
CONECT      O16    2 C15  C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O23    2 C21  N24
CONECT      N24    2 O23  C25
CONECT      C25    3 C20  N24  O26
CONECT      O26    2 C25  C27
CONECT      C27    4 C28  O26  H27 H27A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    BT8             54
HETSYN     BT8 BTA798
HETNAM     BT8 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl
HETNAM   2 BT8 ]ethoxy}-1,2-benzoxazole
FORMUL      BT8    C21 H26 N4 O3

RESIDUE   BT9     30
CONECT      C01    3 C02  C06  H1
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C14
CONECT      N07    3 C04  C08  H5
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C08  C12  H9
CONECT      C14    3 C06  O15  O16
CONECT      O15    2 C14  H10
CONECT      O16    1 C14
CONECT      C17    4 C11  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 N07
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 O15
END   
HET    BT9             30
HETNAM     BT9 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid
FORMUL      BT9    C14 H10 F3 N1 O2

RESIDUE   BTA     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    BTA             19
HETNAM     BTA 4-DEMETHYL-LEUCINE
FORMUL      BTA    C5 H11 N1 O2

RESIDUE   BTB     33
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   C4   N
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      C4     4 C2   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      N      3 C2   C5   C7
CONECT      C5     4 N    C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N    C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    BTB             33
HETSYN     BTB BIS-TRIS BUFFER
HETNAM     BTB 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE
HETNAM   2 BTB -1,3-DIOL
FORMUL      BTB    C8 H19 N1 O5

RESIDUE   BTC     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    BTC             14
HETSYN     BTC BIS-TRIS BUFFER
HETNAM     BTC CYSTEINE
FORMUL      BTC    C3 H7 N1 O2 S1

RESIDUE   BTD     35
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C55
CONECT      C55    3 C5   C44  S11
CONECT      C44    3 C55  C33  H44
CONECT      C33    3 C44  C22  H33
CONECT      C22    3 C33  S11  BR
CONECT      S11    2 C55  C22
CONECT      BR     1 C22
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H44    1 C44
CONECT      H33    1 C33
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BTD             35
HETNAM     BTD 5-BROMOTHIENYLDEOXYURIDINE
FORMUL      BTD    C13 H13 Br1 N2 O5 S1

RESIDUE   BTE     15
CONECT      N10    3 C1   H1   H2
CONECT      C1     3 N10  C6   C2
CONECT      C6     3 C1   C5   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   N9   C2
CONECT      N9     2 C3   S8
CONECT      S8     2 N9   N7
CONECT      N7     2 S8   C2
CONECT      C2     3 C1   C3   N7
CONECT      H1     1 N10
CONECT      H2     1 N10
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
END   
HET    BTE             15
HETNAM     BTE 2,1,3-benzothiadiazol-4-amine
FORMUL      BTE    C6 H5 N3 S1

RESIDUE   BTF     66
CONECT      C1     3 C2   C5   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   C4   FE1
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C1   C4   H4
CONECT      C6     3 C7   C10  H5
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C4   C8   N2
CONECT      N2     3 C9   C10  FE1
CONECT      C10    3 C6   N2   H7
CONECT      N3     1 C11
CONECT      C11    2 FE1  N3
CONECT      N4     1 C12
CONECT      C12    2 FE1  N4
CONECT      N5     1 C13
CONECT      C13    2 FE1  N5
CONECT      N6     1 C14
CONECT      C14    2 FE1  N6
CONECT      C15    4 C7   N7   H24  H25
CONECT      C16    4 C17  C19  H26  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    3 C17  N7   O1
CONECT      C19    4 C16  C20  H30  H31
CONECT      C20    4 C19  C21  H32  H33
CONECT      C21    4 C20  C23  S1   H34
CONECT      C22    4 C24  S1   H35  H36
CONECT      C23    4 C21  C24  N9   H37
CONECT      C24    4 C22  C23  N8   H38
CONECT      C25    3 O2   N8   N9
CONECT      N7     3 C15  C18  H39
CONECT      O1     1 C18
CONECT      O2     1 C25
CONECT      N8     3 C24  C25  H40
CONECT      N9     3 C23  C25  H41
CONECT      S1     2 C21  C22
CONECT      C26    4 C1  H251 H261 H271
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C24
CONECT      H39    1 N7
CONECT      H40    1 N8
CONECT      H41    1 N9
CONECT     H251    1 C26
CONECT     H261    1 C26
CONECT     H271    1 C26
END   
HET    BTF             66
HETNAM     BTF iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imi
HETNAM   2 BTF dazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl
HETNAM   3 BTF -4-ylmethyl)-amide
FORMUL      BTF    C26 H27 Fe1 N9 O2 S1

RESIDUE   BTH     72
CONECT      O40    1 C25
CONECT      C25    3 O40  N4   C24
CONECT      N4     3 C25  C33  HN4
CONECT      C33    4 N4   C34  C35  H33
CONECT      C34    3 C33  O39  C31
CONECT      O39    1 C34
CONECT      C31    4 C34 H311 H312 H313
CONECT      C35    4 C33  C15 H351 H352
CONECT      C15    3 C35  O37  O36
CONECT      O37    1 C15
CONECT      O36    2 C15  H36
CONECT      C24    4 C25  C26  C23  H24
CONECT      C26    3 C24  S41  C27
CONECT      S41    2 C26  C14
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C14  H28
CONECT      C14    3 S41  C28  H14
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C9  H221 H222
CONECT      C9     4 C22  C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C17  HN3
CONECT      C17    3 N3   O38  C30
CONECT      O38    1 C17
CONECT      C30    3 C17  C32  C13
CONECT      C32    3 C30  C19  H32
CONECT      C19    3 C32  C11  H19
CONECT      C13    3 C30  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C19  C12  N2
CONECT      N2     3 C11  C20  HN2
CONECT      C20    3 N2   N1   C16
CONECT      N1     2 C20  C21
CONECT      C16    3 C20  N5   H16
CONECT      N5     2 C16  C29
CONECT      C29    3 N5   C21  C7
CONECT      C21    3 N1   C29  C6
CONECT      C7     3 C29  C8   H7
CONECT      C8     3 C7   C18  H8
CONECT      C18    3 C8   C6   H18
CONECT      C6     3 C21  C18  H6
CONECT      HN4    1 N4
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT      H32    1 C32
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H6     1 C6
END   
HET    BTH             72
HETNAM     BTH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-TH
HETNAM   2 BTH IOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
FORMUL      BTH    C30 H31 N5 O5 S1

RESIDUE   BTI     31
CONECT      C11    3 O11  C10  H11
CONECT      O11    1 C11
CONECT      C10    4 C11  C9  H102 H103
CONECT      C9     4 C10  C8   H92  H93
CONECT      C8     4 C9   C7   H82  H83
CONECT      C7     4 C8   C2   H72  H73
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H62  H63
CONECT      C5     4 C6   N3   C4   H5
CONECT      N3     3 C5   C3   HN3
CONECT      C3     3 N3   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      H11    1 C11
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2     1 C2
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTI             31
HETNAM     BTI 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTAN
HETNAM   2 BTI AL
FORMUL      BTI    C10 H16 N2 O2 S1

RESIDUE   BTJ    139
CONECT      C1     4 C2   H1   H1A  H31
CONECT      N1     3 C3   C4   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   N5   H56
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C5   C6
CONECT      C3     3 N1   O1   C2
CONECT      O3     2 C7   C8
CONECT      C4     4 N1   C5   H4   H4A
CONECT      O4     1 C9
CONECT      C5     4 O2   C4   H5   H5A
CONECT      N5     3 C2   C39  HN5
CONECT      C6     4 O2   C7   H6   H6A
CONECT      N6     3 C41  HN6 HN6A
CONECT      C7     4 O3   C6   H7   H7A
CONECT      C8     4 O3   C9   H8   H8A
CONECT      C9     3 N2   O4   C8
CONECT      O9     1 C39
CONECT      C10    4 N2   C11  C25  H20
CONECT      O10    2 C46  C49
CONECT      C11    3 C10  N3   O6
CONECT      O11    2 C40 HO11
CONECT      C25    4 C10  C12 H571 H581
CONECT      C39    3 N5   O9   C40
CONECT      C40    4 O11  C39  C41  H40
CONECT      C41    4 N6   C40  C42  H41
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 O10  C45  C47
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      C49    4 O10  C50  H49 H49A
CONECT      C50    3 C49  C51  C55
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C50  C54  H55
CONECT      N3     3 C11  C26  H46
CONECT      O6     1 C11
CONECT      C26    4 N3   C24  C27 H471
CONECT      C24    3 C26  O7   N4
CONECT      O7     1 C24
CONECT      N4     3 C24 H481 H491
CONECT      C27    4 C26  C28  H50 H511
CONECT      C28    4 C27  C29 H521 H531
CONECT      C29    4 C28  C30 H541 H551
CONECT      C30    4 C29  N7  H561  H57
CONECT      N7     3 C30  C32  H58
CONECT      C32    3 N7   C31  O8
CONECT      C31    4 C32  C33  H59  H60
CONECT      C33    4 C31  C34  H61  H62
CONECT      O8     1 C32
CONECT      C34    4 C33  C35  H63  H64
CONECT      C35    2 C34  C36
CONECT      C36    2 C35  H65
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H31    1 C1
CONECT      HN1    1 N1
CONECT      H56    1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H20    1 C10
CONECT     HO11    1 O11
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H46    1 N3
CONECT     H471    1 C26
CONECT     H481    1 N4
CONECT     H491    1 N4
CONECT      H50    1 C27
CONECT     H511    1 C27
CONECT     H521    1 C28
CONECT     H531    1 C28
CONECT     H541    1 C29
CONECT     H551    1 C29
CONECT     H561    1 C30
CONECT      H57    1 C30
CONECT      H58    1 N7
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H61    1 C33
CONECT      H62    1 C33
CONECT      H63    1 C34
CONECT      H64    1 C34
CONECT      H65    1 C36
CONECT      C12    3 C25  C13  C17
CONECT      C13    3 C12  C14 H591
CONECT      C14    3 C13  C15 H601
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H611
CONECT      C17    3 C12  C16 H621
CONECT      C18    3 C15  C19  O5
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21 H631
CONECT      C21    3 C20  C22 H641
CONECT      C22    3 C21  C23 H651
CONECT      C23    3 C22  C37  H66
CONECT      C37    3 C19  C23  H67
CONECT      O5     1 C18
CONECT     H571    1 C25
CONECT     H581    1 C25
CONECT     H591    1 C13
CONECT     H601    1 C14
CONECT     H611    1 C16
CONECT     H621    1 C17
CONECT     H631    1 C20
CONECT     H641    1 C21
CONECT     H651    1 C22
CONECT      H66    1 C23
CONECT      H67    1 C37
END   
HET    BTJ            139
HETNAM     BTJ N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2
HETNAM   2 BTJ -hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-
HETNAM   3 BTJ 4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide
FORMUL      BTJ    C54 H67 N7 O11

RESIDUE   BTK     35
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      NZ     3 CE   CAN  HNZ
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAD    1 CAN
CONECT      CAF    4 CAA  CAJ  HAF HAFA
CONECT      CAJ    4 CAF  CAN  HAJ HAJA
CONECT      CAN    3 NZ   OAD  CAJ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HNZ    1 NZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HXT    1 OXT
END   
HET    BTK             35
HETNAM     BTK N~6~-butanoyl-L-lysine
FORMUL      BTK    C10 H20 N2 O3

RESIDUE   BTL     19
CONECT      O1     1 C
CONECT      C      3 O1   CA   H
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      4 CA   C3   C2   C1
CONECT      C3     4 N    H31  H32  H33
CONECT      C2     4 N    H21  H22  H23
CONECT      C1     4 N    H11  H12  H13
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BTL             19
HETSYN     BTL [FORMYLMETHYL]TRIMETHYL-AMMONIUM, N,N,N-TRIMETHYL AMMON
HETSYN   2 BTL IUM ACETALDEHYDE
HETNAM     BTL BETAINE ALDEHYDE
FORMUL      BTL    C5 H12 N1 O1 1+

RESIDUE   BTM     36
CONECT      N      4 C1   C2   C4   C6
CONECT      C1     4 N    C8   H1   H1A
CONECT      C2     4 N    C3   H2   H2A
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 N    C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 N    C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BTM             36
HETNAM     BTM N-benzyl-N,N-diethylethanaminium
FORMUL      BTM    C13 H22 N1 1+

RESIDUE   BTN     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTN             32
HETNAM     BTN BIOTIN
FORMUL      BTN    C10 H16 N2 O3 S1

RESIDUE   BTO     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C3   O    O1
CONECT      O      1 N
CONECT      O1     1 N
CONECT      C7     3 C5   N1   N2
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   O15
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      O15    2 C8   N2
CONECT      N2     2 C7   O15
CONECT      H14    1 O14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
END   
HET    BTO             31
HETNAM     BTO 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID
FORMUL      BTO    C12 H11 N3 O5

RESIDUE   BTP     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   C'   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C'     4 C2   S'   H'1  H'2
CONECT      S'     2 C'   HS'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      HS'    1 S'
END   
HET    BTP             25
HETNAM     BTP 2-THIOMETHYL-3-PHENYLPROPANOIC ACID
FORMUL      BTP    C10 H12 O2 S1

RESIDUE   BTQ     32
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    BTQ             32
HETSYN     BTQ 5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL
HETSYN   2 BTQ -4-YL]PENTANOIC ACID
HETNAM     BTQ EPI-BIOTIN
FORMUL      BTQ    C10 H16 N2 O3 S1

RESIDUE   BTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  BR2  CZ2
CONECT      BR2    1 CH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
END   
HET    BTR             27
HETNAM     BTR 6-BROMO-TRYPTOPHAN
FORMUL      BTR    C11 H11 Br1 N2 O2

RESIDUE   BTS     28
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3A  H4
CONECT      C6     3 C5   C7   H6
CONECT      N3     2 C2   C3A
CONECT      C2     3 N3   S1   S2
CONECT      S1     2 C2   C7A
CONECT      C7A    3 S1   C3A  C7
CONECT      C3A    3 C4   N3   C7A
CONECT      C7     3 C6   C7A  H7
CONECT      S2     2 C2   C1
CONECT      C1     4 S2   C8   H11  H12
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     4 C8   S3   H91  H92
CONECT      S3     4 C9   O2   O3   O4
CONECT      O2     1 S3
CONECT      O3     1 S3
CONECT      O4     2 S3   HO4
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    BTS             28
HETNAM     BTS 3-(2-BENZOTHIAZOLYLTHIO)-1-PROPANESULFONIC ACID
FORMUL      BTS    C10 H11 N1 O3 S3

RESIDUE   BTT     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    BTT             16
HETNAM     BTT BENZENE-1,2,4,5-TETROL
FORMUL      BTT    C6 H6 O4

RESIDUE   BTU     45
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAV
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    2 CAK HOAC
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAW HOAH
CONECT      CAJ    4 OAB  CAT  HAJ HAJA
CONECT      CAK    4 OAC  CAW  HAK HAKA
CONECT      OAN    2 CAT  CAW
CONECT      CAR    4 OAG  CAT  CAV  HAR
CONECT      CAT    4 CAJ  OAN  CAR  HAT
CONECT      CAV    4 O1   CAR  CAW  HAV
CONECT      CAW    4 OAH  CAK  OAN  CAV
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
END   
HET    BTU             45
HETNAM     BTU 3-O-alpha-D-glucopyranosyl-beta-D-fructofuranose
FORMUL      BTU    C12 H22 O11

RESIDUE   BTW     28
CONECT      C1     4 C2   C5   H1   H1A
CONECT      O1     1 C11
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     4 C2   C4   S1   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 O1   C2   O2
CONECT      O2     2 C11  HO2
CONECT      S1     2 C3   HS1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HO2    1 O2
CONECT      HS1    1 S1
END   
HET    BTW             28
HETSYN     BTW (2S,3R)-2-benzyl-3-mercaptobutanoic acid
HETNAM     BTW (2S,3R)-2-benzyl-3-sulfanylbutanoic acid
FORMUL      BTW    C11 H14 O2 S1

RESIDUE   BTX     67
CONECT      P      4 O1P  O2P  O5'  OBB
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CBB    4 OBB  CAB H111 H112
CONECT      OBB    2 P    CBB
CONECT      CAB    4 CBB  C9B H101 H102
CONECT      C9B    4 CAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C2B H7B1 H7B2
CONECT      C2B    4 C7B  S1B  C4B  H2B
CONECT      S1B    2 C2B  C6B
CONECT      C6B    4 S1B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  N1B  C4B  H5B
CONECT      N1B    3 C5B  C3B  H1B
CONECT      C3B    3 N1B  O3B  N2B
CONECT      O3B    1 C3B
CONECT      N2B    3 C3B  C4B  H2
CONECT      C4B    4 C2B  C5B  N2B  H4B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H4     1 C2
CONECT     H111    1 CBB
CONECT     H112    1 CBB
CONECT     H101    1 CAB
CONECT     H102    1 CAB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H1B    1 N1B
CONECT      H2     1 N2B
CONECT      H4B    1 C4B
END   
HET    BTX             67
HETSYN     BTX BIOTINOL-5-AMP
HETNAM     BTX ((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-
HETNAM   2 BTX TETRAHYDROFURAN-2-YL)METHYL 5-((3AS,4S,6AR)-2-OXO-HEXAH
HETNAM   3 BTX YDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL)PENTYL HYDROGEN PHOS
HETNAM   4 BTX PHATE
FORMUL      BTX    C20 H30 N7 O8 P1 S1

RESIDUE   BTY     19
CONECT      C1     3 N2   N6   N11
CONECT      C3     3 O12  N2   N4
CONECT      C5     3 N4   C9   N6
CONECT      C8     3 C9   C10  N7
CONECT      O12    1 C3
CONECT      N2     2 C1   C3
CONECT      N4     3 C3   C5   HN4
CONECT      C9     3 C5   C8   H9
CONECT      C10    4 C8  H101 H102 H103
CONECT      N7     2 C8   N6
CONECT      N6     3 C1   C5   N7
CONECT      N11    3 C1  H111 H112
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    BTY             19
HETNAM     BTY 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one
FORMUL      BTY    C6 H7 N5 O1

RESIDUE   BTZ     37
CONECT      C44    3 S43  C45  H44
CONECT      C49    3 O49  NP   C48
CONECT      O49    1 C49
CONECT      NP     3 C49  C50  HNP
CONECT      C50    4 NP   C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  NR  H531 H532
CONECT      C54    3 NR   NS   NT
CONECT      NR     3 C53  C54  HNR
CONECT      NS     3 C54 HNS1 HNS2
CONECT      NT     2 C54  HNT
CONECT      C48    3 C49  C47  NO
CONECT      C47    3 C48  S46  H47
CONECT      S46    2 C47  C46
CONECT      C46    3 S46  NO   C45
CONECT      NO     2 C48  C46
CONECT      S43    2 C44  C43
CONECT      C43    3 S43  NN   H43
CONECT      NN     2 C43  C45
CONECT      C45    3 C44  C46  NN
CONECT      H44    1 C44
CONECT      HNP    1 NP
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HNR    1 NR
CONECT     HNS1    1 NS
CONECT     HNS2    1 NS
CONECT      HNT    1 NT
CONECT      H47    1 C47
CONECT      H43    1 C43
END   
HET    BTZ             37
HETNAM     BTZ N-(4-{[amino(imino)methyl]amino}butyl)-2,4'-bi-1,3-thia
HETNAM   2 BTZ zole-4-carboxamide
FORMUL      BTZ    C12 H16 N6 O1 S2

RESIDUE   BU1     16
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O6   H41  H42
CONECT      O5     2 C1   HO5
CONECT      O6     2 C4   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    BU1             16
HETNAM     BU1 1,4-BUTANEDIOL
FORMUL      BU1    C4 H10 O2

RESIDUE   BU2     16
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    BU2             16
HETNAM     BU2 1,3-BUTANEDIOL
FORMUL      BU2    C4 H10 O2

RESIDUE   BU3     16
CONECT      O6     2 C3   HO6
CONECT      C3     4 O6   C4   C2   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     4 C3   O5   C1   H2
CONECT      O5     2 C2   HO5
CONECT      C1     4 C2   H11  H12  H13
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      HO5    1 O5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BU3             16
HETNAM     BU3 (R,R)-2,3-BUTANEDIOL
FORMUL      BU3    C4 H10 O2

RESIDUE   BU4     16
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    BU4             16
HETNAM     BU4 (3R)-butane-1,3-diol
FORMUL      BU4    C4 H10 O2

RESIDUE   BU9     16
CONECT      C03    4 C04 H031 H032 H033
CONECT      C04    4 C03  O06  C05  H04
CONECT      O06    2 C04  H06
CONECT      C05    4 C04  C01  O6   H05
CONECT      C01    4 C05 H011 H012 H013
CONECT      O6     2 C05  H6
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H05    1 C05
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT      H04    1 C04
CONECT      H06    1 O06
CONECT      H6     1 O6
END   
HET    BU9             16
HETNAM     BU9 Meso-2,3-Butanediol
FORMUL      BU9    C4 H10 O2

RESIDUE   BUA     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    BUA             14
HETNAM     BUA BUTANOIC ACID
FORMUL      BUA    C4 H8 O2

RESIDUE   BUB     18
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C6   H21  H22
CONECT      C6     4 C2   C9   H61  H62
CONECT      C9     4 C6   B12  H91  H92
CONECT      B12    3 C9   O15  O16
CONECT      O15    2 B12 HO15
CONECT      O16    2 B12 HO16
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HO15    1 O15
CONECT     HO16    1 O16
END   
HET    BUB             18
HETNAM     BUB 1-BUTANE BORONIC ACID
FORMUL      BUB    C4 H11 B1 O2

RESIDUE   BUC     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HXT    1 OXT
END   
HET    BUC             27
HETNAM     BUC S,S-BUTYLTHIOCYSTEINE
FORMUL      BUC    C7 H15 N1 O2 S2

RESIDUE   BUD     16
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C2   HO1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    BUD             16
HETNAM     BUD (2S,3S)-butane-2,3-diol
FORMUL      BUD    C4 H10 O2

RESIDUE   BUG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    BUG             22
HETNAM     BUG 3-methyl-L-valine
FORMUL      BUG    C6 H13 N1 O2

RESIDUE   BUI     73
CONECT      O9     1 C3
CONECT      C3     3 O9   O8   C2
CONECT      O8     1 C3
CONECT      C2     4 C3   C5   H21  H22
CONECT      C5     4 C2   C10  N4   H5
CONECT      C10    4 C5   N6  H101 H102
CONECT      N6     4 C10  C14  C13  C12
CONECT      C14    4 N6  H141 H142 H143
CONECT      C13    4 N6  H131 H132 H133
CONECT      C12    4 N6  H121 H122 H123
CONECT      N4     3 C5   C1   HN4
CONECT      C1     3 N4   O7   N11
CONECT      O7     1 C1
CONECT      N11    3 C1   C15  H11
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15  C24 H161 H162
CONECT      C24    4 C16  C26 H241 H242
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C19 H271 H272
CONECT      C19    4 C27  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    4 C23  C18 H251 H252
CONECT      C18    4 C25  C17 H181 H182
CONECT      C17    4 C18  C28 H171 H172
CONECT      C28    4 C17 H281 H282 H283
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN4    1 N4
CONECT      H11    1 N11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BUI             73
HETSYN     BUI ST1326, (R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE
HETNAM     BUI (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLA
HETNAM   2 BUI MMONIO)BUTANOATE
FORMUL      BUI    C22 H45 N3 O3

RESIDUE   BUJ     74
CONECT      O14    1 C7
CONECT      C7     3 O14  O13  C4
CONECT      O13    1 C7
CONECT      C4     4 C7   C1   H41  H42
CONECT      C1     4 C4   C3   N2   H1
CONECT      C3     4 C1   N6   H31  H32
CONECT      N6     4 C3   C12  C11  C10
CONECT      C12    4 N6  H121 H122 H123
CONECT      C11    4 N6  H111 H112 H113
CONECT      C10    4 N6  H101 H102 H103
CONECT      N2     3 C1   C5   H2
CONECT      C5     3 N2   O9   C8
CONECT      O9     1 C5
CONECT      C8     4 C5   C15  H81  H82
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BUJ             74
HETSYN     BUJ (3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate
HETNAM     BUJ (3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoat
HETNAM   2 BUJ e
FORMUL      BUJ    C23 H46 N2 O3

RESIDUE   BUK     85
CONECT      CX     4 CY   CZ   OX   HX
CONECT      CY     4 CX   N02  C06  HY
CONECT      CZ     4 CX   N13  S16  HZ
CONECT      OX     2 CX   HOX
CONECT      N02    3 CY   C19  H02
CONECT      C06    4 CY   C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  NP2
CONECT      N11    3 C10 H111 H112
CONECT      NP2    2 C10  HP2
CONECT      N13    3 CZ   C14  H13
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 CZ   C15
CONECT      N17    3 C18  C26  H17
CONECT      C18    4 N17  C19  C21  H18
CONECT      C19    3 N02  C18  O20
CONECT      O20    1 C19
CONECT      C21    4 C18  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N24    3 C25  C32  H24
CONECT      C25    4 N24  C26  C28  H25
CONECT      C26    3 N17  C25  O27
CONECT      O27    1 C26
CONECT      C28    4 C25  C29 H281 H282
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29 H311 H312
CONECT      C32    3 N24  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  H34
CONECT      C35    4 N34  C36  C43  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  BR
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      BR     1 C39
CONECT      C43    4 C35 H431 H432 H433
CONECT      HX     1 CX
CONECT      HY     1 CY
CONECT      HZ     1 CZ
CONECT      HOX    1 OX
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      HP2    1 NP2
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    BUK             85
HETSYN     BUK N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-ALPHA-KE
HETSYN   2 BUK TOTHIAZOLE
HETNAM     BUK N~2~-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPA
HETNAM   2 BUK RAGINYL-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHY
HETNAM   3 BUK DRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE
FORMUL      BUK    C27 H42 Br1 N9 O5 S1

RESIDUE   BUL     64
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   O20  H2
CONECT      C3     4 C2   C4   N16  H3
CONECT      C4     4 C3   C5   O15  H4
CONECT      C5     4 C4   C6   O14  H5
CONECT      C6     4 O1   C5   C12  H6
CONECT      N7     3 C8   C11  H7
CONECT      C8     4 N7   C9   C23  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O20  H10
CONECT      C11    4 N7   C10  C21  H11
CONECT      C12    4 C6   O13 H121 H122
CONECT      O13    2 C12  H13
CONECT      O14    2 C5   S32
CONECT      O15    2 C4   H15
CONECT      N16    3 C3   C17  H16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17 H191 H192 H193
CONECT      O20    2 C2   C10
CONECT      C21    4 C11  O22 H211 H212
CONECT      O22    2 C21  H22
CONECT      C23    3 C8   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  S28 H271 H272
CONECT      S28    4 C27  O29  O30  O31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      O31    2 S28  H31
CONECT      S32    4 O14  O33  O34  O35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      O35    2 S32  H35
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 O13
CONECT      H15    1 O15
CONECT      H16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 O22
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H31    1 O31
CONECT      H35    1 O35
END   
HET    BUL             64
HETNAM     BUL BULGECIN A
FORMUL      BUL    C16 H29 N3 O14 S2

RESIDUE   BUM     26
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      CB     4 CG2  CG3  CA   CG1
CONECT      CA     4 CB   C    N    HA
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      N2     3 C    CN2  H2
CONECT      CN2    4 N2  HN21 HN22 HN23
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 N2
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    BUM             26
HETNAM     BUM 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE
FORMUL      BUM    C7 H16 N2 O1

RESIDUE   BUP     44
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C4
CONECT      N1     3 C3   C4   HN1
CONECT      O1     1 C4
CONECT      P1     4 O6   O7   O8   O9
CONECT      C2     3 C1   N2   H2
CONECT      N2     3 C2   C3   C7
CONECT      O2     1 C3
CONECT      P2     4 O7   O10  O11  O12
CONECT      C3     3 N1   N2   O2
CONECT      O3     2 C7   C8
CONECT      P3     4 O10  O13  O14  O15
CONECT      C4     3 C1   N1   O1
CONECT      O4     2 C6   HO4
CONECT      C5     4 O5   C6   C8   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 O4   C5   C7   H6
CONECT      O6     2 P1   C9
CONECT      C7     4 N2   O3   C6   H7
CONECT      O7     2 P1   P2
CONECT      C8     4 O3   C5   C9   H8
CONECT      O8     2 P1   HO8
CONECT      C9     4 O6   C8   H9   H9A
CONECT      O9     1 P1
CONECT      O10    2 P2   P3
CONECT      O11    2 P2  HO11
CONECT      O12    1 P2
CONECT      O13    2 P3  HO13
CONECT      O14    2 P3  HO14
CONECT      O15    1 P3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
xxCONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
xxCONECT     HO11    1 O11
xxCONECT     HO13    1 O13
xxCONECT     HO14    1 O14
END   
HET    BUP             44
HETNAM     BUP 5-bromouridine 5'-(tetrahydrogen triphosphate)
FORMUL      BUP    C9 H14 Br1 N2 O15 P3

RESIDUE   BUQ     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4  HO51
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
END   
HET    BUQ             14
HETNAM     BUQ 4-HYDROXY-2-BUTANONE
FORMUL      BUQ    C4 H8 O2

RESIDUE   BUT     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    BUT             14
HETNAM     BUT BUTYL GROUP
FORMUL      BUT    C4 H10

RESIDUE   BV1    152
CONECT      N9     3 C38  C32  HN9
CONECT      C38    3 N9   O12  C39
CONECT      O12    1 C38
CONECT      C39    3 C38  C44  C40
CONECT      C44    3 C39  C43  H44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  N10  C42
CONECT      N10    3 C41  O15  O14
CONECT      O15    1 N10
CONECT      O14    1 N10
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42  O13
CONECT      O13    2 C43  C45
CONECT      C45    4 O13  O16  C49  H45
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C50  C47  H46
CONECT      C50    4 C46  O20 H501 H502
CONECT      O20    2 C50  H20
CONECT      C47    4 C46  O17  C48  H47
CONECT      O17    2 C47  H17
CONECT      C48    4 C47  O18  C49  H48
CONECT      O18    2 C48  H18
CONECT      C49    4 C45  C48  O19  H49
CONECT      O19    2 C49  H19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C37  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C35  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C34
CONECT      C22    3 C21  N6   C33
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N7  H251 H252
CONECT      N7     3 C25  C26  C29
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  N8  H271 H272
CONECT      N8     3 C27  C28  C30
CONECT      C28    4 N8   C29 H281 H282
CONECT      C29    4 N7   C28 H291 H292
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N9   C31 H321 H322
CONECT      C33    3 C22  O7   C34
CONECT      O7     1 C33
CONECT      C34    3 C21  C33  O8
CONECT      O8     1 C34
CONECT      C35    4 C3   O9   C36  H35
CONECT      O9     2 C35  HO9
CONECT      C36    4 C35  O10  C37  H36
CONECT      O10    2 C36  H10
CONECT      C37    4 C2   C36  O11  H37
CONECT      O11    2 C37  H11
CONECT      HN9    1 N9
CONECT      H44    1 C44
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H20    1 O20
CONECT      H47    1 C47
CONECT      H17    1 O17
CONECT      H48    1 C48
CONECT      H18    1 O18
CONECT      H49    1 C49
CONECT      H19    1 O19
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      HO9    1 O9
CONECT      H36    1 C36
CONECT      H10    1 O10
CONECT      H37    1 C37
CONECT      H11    1 O11
END   
HET    BV1            152
HETSYN     BV1 BV1
HETNAM     BV1 [3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]
HETNAM   2 BV1 -PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NI
HETNAM   3 BV1 TRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPER
HETNAM   4 BV1 AZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE
FORMUL      BV1    C50 H72 N10 O20

RESIDUE   BV2    163
CONECT      O20    2 C48  H20
CONECT      C48    4 O20  C47  C49  H48
CONECT      C47    4 C48  O19  C46  H47
CONECT      O19    2 C47  H19
CONECT      C46    4 C47  O18  C50  H46
CONECT      O18    2 C46  H18
CONECT      C50    4 C46  C51  O21  H50
CONECT      C51    4 C50  O22 H511 H512
CONECT      O22    2 C51  H22
CONECT      O21    2 C50  C49
CONECT      C49    4 C48  O21  O15  H49
CONECT      O15    2 C49  C44
CONECT      C44    3 O15  C45  C43
CONECT      C45    3 C44  C40  H45
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  N11  C41
CONECT      N11    3 C42  O17  O16
CONECT      O17    1 N11
CONECT      O16    1 N11
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C45  C41  C39
CONECT      C39    3 C40  O14  N10
CONECT      O14    1 C39
CONECT      N10    3 C39  C35  H10
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A H12A
CONECT      C2     4 C1   O2   C38  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C36  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   O7   O8
CONECT      O7     1 C21
CONECT      O8     2 C21  C22
CONECT      C22    4 O8   C23 H221 H222
CONECT      C23    4 C22  N6   C24  H23
CONECT      N6     3 C23 HN61 HN62
CONECT      C24    4 C23  O9  H241 H242
CONECT      O9     2 C24  C25
CONECT      C25    3 O9   O10  N7
CONECT      O10    1 C25
CONECT      N7     3 C25  C26  HN7
CONECT      C26    4 N7   C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N8  H281 H282
CONECT      N8     3 C28  C29  C32
CONECT      C29    4 N8   C30 H291 H292
CONECT      C30    4 C29  N9  H301 H302
CONECT      N9     3 C30  C31  C33
CONECT      C31    4 N9   C32 H311 H312
CONECT      C32    4 N8   C31 H321 H322
CONECT      C33    4 N9   C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N10  C34 H351 H352
CONECT      C36    4 C3   O11  C37  H36
CONECT      O11    2 C36  H11
CONECT      C37    4 C36  O12  C38  H37
CONECT      O12    2 C37  H12
CONECT      C38    4 C2   C37  O13  H38
CONECT      O13    2 C38  H13
CONECT      H20    1 O20
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H19    1 O19
CONECT      H46    1 C46
CONECT      H18    1 O18
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H22    1 O22
CONECT      H49    1 C49
CONECT      H45    1 C45
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H10    1 N10
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H11    1 O11
CONECT      H37    1 C37
CONECT      H12    1 O12
CONECT      H38    1 C38
CONECT      H13    1 O13
END   
HET    BV2            163
HETSYN     BV2 BV2
HETNAM     BV2 1,3-BIS-([3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZ
HETNAM   2 BV2 OYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYL-AMINO]-CARBONY
HETNAM   3 BV2 LOXY)-2-AMINO-PROPANE
FORMUL      BV2    C51 H79 N11 O22

RESIDUE   BV3    195
CONECT      O24    2 C60  H24
CONECT      C60    4 O24  C59  C61  H60
CONECT      C59    4 C60  O23  C58  H59
CONECT      O23    2 C59  H23
CONECT      C58    4 C59  O22  C62  H58
CONECT      O22    2 C58  H22
CONECT      C62    4 C58  C63  O25  H62
CONECT      C63    4 C62  O26 H631 H632
CONECT      O26    2 C63  H26
CONECT      O25    2 C62  C61
CONECT      C61    4 C60  O25  O19  H61
CONECT      O19    2 C61  C56
CONECT      C56    3 O19  C57  C55
CONECT      C57    3 C56  C52  H57
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C55  N15  C53
CONECT      N15    3 C54  O21  O20
CONECT      O21    1 N15
CONECT      O20    1 N15
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C57  C53  C51
CONECT      C51    3 C52  O18  N14
CONECT      O18    1 C51
CONECT      N14    3 C51  C43  H14
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C50  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C48  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C17
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15  C16  C18
CONECT      C16    4 N4   C17 H161 H162
CONECT      C17    4 N3   C16 H171 H172
CONECT      C18    4 N4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     3 C20  C21  HN5
CONECT      C21    3 N5   C22  C47
CONECT      C22    3 C21  N6   C46
CONECT      N6     3 C22  C23  HN6
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 C23  N7  H241 H242
CONECT      N7     3 C24  C25  HN7
CONECT      C25    3 N7   O7   O8
CONECT      O7     1 C25
CONECT      O8     2 C25  C26
CONECT      C26    4 O8   C27 H261 H262
CONECT      C27    4 C26  N8   C28  H27
CONECT      N8     3 C27 HN81 HN82
CONECT      C28    4 C27  O9  H281 H282
CONECT      O9     2 C28  C29
CONECT      C29    3 O9   O10  N9
CONECT      O10    1 C29
CONECT      N9     3 C29  C30  HN9
CONECT      C30    4 N9   C31 H301 H302
CONECT      C31    4 C30  N10 H311 H312
CONECT      N10    3 C31  C32  H10
CONECT      C32    3 N10  C33  C45
CONECT      C33    3 C32  N11  C44
CONECT      N11    3 C33  C34  H11
CONECT      C34    4 N11  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N12 H361 H362
CONECT      N12    3 C36  C37  C40
CONECT      C37    4 N12  C38 H371 H372
CONECT      C38    4 C37  N13 H381 H382
CONECT      N13    3 C38  C39  C41
CONECT      C39    4 N13  C40 H391 H392
CONECT      C40    4 N12  C39 H401 H402
CONECT      C41    4 N13  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N14  C42 H431 H432
CONECT      C44    3 C33  O11  C45
CONECT      O11    1 C44
CONECT      C45    3 C32  C44  O12
CONECT      O12    1 C45
CONECT      C46    3 C22  O13  C47
CONECT      O13    1 C46
CONECT      C47    3 C21  C46  O14
CONECT      O14    1 C47
CONECT      C48    4 C3   O15  C49  H48
CONECT      O15    2 C48  H15
CONECT      C49    4 C48  O16  C50  H49
CONECT      O16    2 C49  H16
CONECT      C50    4 C2   C49  O17  H50
CONECT      O17    2 C50  H17
CONECT      H24    1 O24
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H23    1 O23
CONECT      H58    1 C58
CONECT      H22    1 O22
CONECT      H62    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H26    1 O26
CONECT      H61    1 C61
CONECT      H57    1 C57
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H14    1 N14
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN7    1 N7
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN9    1 N9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H48    1 C48
CONECT      H15    1 O15
CONECT      H49    1 C49
CONECT      H16    1 O16
CONECT      H50    1 C50
CONECT      H17    1 O17
END   
HET    BV3            195
HETSYN     BV3 BV3
HETNAM     BV3 1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BEN
HETNAM   2 BV3 ZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOX
HETNAM   3 BV3 O-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO
HETNAM   4 BV3 -PROPANE
FORMUL      BV3    C63 H91 N15 O26

RESIDUE   BV4    249
CONECT      O31    2 C73  H31
CONECT      C73    4 O31  C72  C74  H73
CONECT      C72    4 C73  O30  C71  H72
CONECT      O30    2 C72  H30
CONECT      C71    4 C72  O29  C70  H71
CONECT      O29    2 C71  H29
CONECT      C70    4 C71  C75  O28  H70
CONECT      C75    4 C70  O32 H751 H752
CONECT      O32    2 C75  H32
CONECT      O28    2 C70  C74
CONECT      C74    4 C73  O28  O25  H74
CONECT      O25    2 C74  C66
CONECT      C66    3 O25  C65  C67
CONECT      C65    3 C66  C64  H65
CONECT      C67    3 C66  C68  H67
CONECT      C68    3 C67  N14  C69
CONECT      N14    3 C68  O27  O26
CONECT      O27    1 N14
CONECT      O26    1 N14
CONECT      C69    3 C68  C64  H69
CONECT      C64    3 C65  C69  C13
CONECT      C13    3 C64  O24  N13
CONECT      O24    1 C13
CONECT      N13    3 C13  C60  H13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  H11A  H12
CONECT      C2     4 C1   O2   C79  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C77  H3
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C8   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C10    3 C6   O6   N2
CONECT      O6     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  N3  H141 H142
CONECT      N3     3 C14  C15  C18
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15  N4  H161 H162
CONECT      N4     3 C16  C17  C19
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    4 N3   C17 H181 H182
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N5  H211 H212
CONECT      N5     3 C21  C22  HN5
CONECT      C22    3 N5   C23  C76
CONECT      C23    3 C22  N6   C63
CONECT      N6     3 C23  C24  HN6
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O7  H261 H262
CONECT      O7     2 C26  C27
CONECT      C27    4 O7   C28 H271 H272
CONECT      C28    4 C27  O8  H281 H282
CONECT      O8     2 C28  C29
CONECT      C29    4 O8   C30 H291 H292
CONECT      C30    4 C29  O9  H301 H302
CONECT      O9     2 C30  C31
CONECT      C31    4 O9   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N7  H331 H332
CONECT      N7     3 C33  C34  HN7
CONECT      C34    3 N7   O10  O11
CONECT      O10    1 C34
CONECT      O11    2 C34  C35
CONECT      C35    4 O11  C36 H351 H352
CONECT      C36    4 C35  N8   C37  H36
CONECT      N8     3 C36 HN81 HN82
CONECT      C37    4 C36  O12 H371 H372
CONECT      O12    2 C37  C38
CONECT      C38    3 O12  O13  N9
CONECT      O13    1 C38
CONECT      N9     3 C38  C39  HN9
CONECT      C39    4 N9   C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  O14 H411 H412
CONECT      O14    2 C41  C42
CONECT      C42    4 O14  C43 H421 H422
CONECT      C43    4 C42  O15 H431 H432
CONECT      O15    2 C43  C44
CONECT      C44    4 O15  C45 H441 H442
CONECT      C45    4 C44  O16 H451 H452
CONECT      O16    2 C45  C46
CONECT      C46    4 O16  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  N10 H481 H482
CONECT      N10    3 C48  C49  H10
CONECT      C49    3 N10  C50  C62
CONECT      C50    3 C49  N11  C61
CONECT      N11    3 C50  C51  H11
CONECT      C51    4 N11  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  N12 H531 H532
CONECT      N12    3 C53  C54  C57
CONECT      C54    4 N12  C55 H541 H542
CONECT      C55    4 C54  N15 H551 H552
CONECT      N15    3 C55  C56  C58
CONECT      C56    4 N15  C57 H561 H562
CONECT      C57    4 N12  C56 H571 H572
CONECT      C58    4 N15  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 N13  C59 H601 H602
CONECT      C61    3 C50  O17  C62
CONECT      O17    1 C61
CONECT      C62    3 C49  C61  O18
CONECT      O18    1 C62
CONECT      C63    3 C23  O19  C76
CONECT      O19    1 C63
CONECT      C76    3 C22  C63  O20
CONECT      O20    1 C76
CONECT      C77    4 C3   O21  C78  H77
CONECT      O21    2 C77  H21
CONECT      C78    4 C77  O22  C79  H78
CONECT      O22    2 C78  H22
CONECT      C79    4 C2   C78  O23  H79
CONECT      O23    2 C79  H23
CONECT      H31    1 O31
CONECT      H73    1 C73
CONECT      H72    1 C72
CONECT      H30    1 O30
CONECT      H71    1 C71
CONECT      H29    1 O29
CONECT      H70    1 C70
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H32    1 O32
CONECT      H74    1 C74
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H13    1 N13
CONECT      HO1    1 O1
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN7    1 N7
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      HN9    1 N9
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H10    1 N10
CONECT      H11    1 N11
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H77    1 C77
CONECT      H21    1 O21
CONECT      H78    1 C78
CONECT      H22    1 O22
CONECT      H79    1 C79
CONECT      H23    1 O23
END   
HET    BV4            249
HETSYN     BV4 BV4
HETNAM     BV4 1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY
HETNAM   2 BV4 )-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4
HETNAM   3 BV4 -DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPY
HETNAM   4 BV4 L-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE
FORMUL      BV4    C79 H123 N15 O32

RESIDUE   BVA     23
CONECT      C14    3 O10  N13  C15
CONECT      C17    3 C18  C15  H17
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C15  H21
CONECT      C20    3 C19  C21  H20
CONECT      C18    3 C17  C19  H18
CONECT      O8     2 N13  V16
CONECT      O9     2 V16  HO9
CONECT      O10    2 C14  V16
CONECT      O11    2 V16 HO11
CONECT      O12    2 V16 HO12
CONECT      N13    3 C14  O8  HN13
CONECT      C15    3 C14  C17  C21
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HN13    1 N13
END   
HET    BVA             23
HETNAM     BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE
FORMUL      BVA    C7 H9 N1 O5 V1

RESIDUE   BVB     28
CONECT      OAA    2 CAM HOAA
CONECT      OAB    2 CAN HOAB
CONECT      BR     1 CAO
CONECT      CAD    3 CAE  CAP  HAD
CONECT      CAE    3 CAD  CAQ  HAE
CONECT      CAF    3 CAH  CAO  HAF
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    3 CAM  CAN  HAJ
CONECT      CAK    3 CAM  CAQ  HAK
CONECT      CAL    3 CAN  CAQ  HAL
CONECT      CAM    3 OAA  CAJ  CAK
CONECT      CAN    3 OAB  CAJ  CAL
CONECT      CAO    3 BR   CAF  CAG
CONECT      CAP    3 CAD  CAH  CAI
CONECT      CAQ    3 CAE  CAK  CAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    BVB             28
HETNAM     BVB 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
FORMUL      BVB    C14 H11 Br1 O2

RESIDUE   BVC     14
CONECT      C1     3 S2   C5   H1
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C4   N7   H61  H62
CONECT      N7     3 C6  HN71 HN72
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    BVC             14
HETSYN     BVC 3-THIENYLMETHYLAMINE
HETNAM     BVC 1-THIEN-3-YLMETHANAMINE
FORMUL      BVC    C5 H7 N1 S1

RESIDUE   BVD     32
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    BVD             32
HETNAM     BVD 5-BROMOVINYLDEOXYURIDINE
FORMUL      BVD    C11 H13 Br1 N2 O5

RESIDUE   BVF     16
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     4 C3   H81  H82  H83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    BVF             16
HETSYN     BVF 2-AMINO-4-PICOLINE
HETNAM     BVF 4-METHYLPYRIDIN-2-AMINE
FORMUL      BVF    C6 H8 N2

RESIDUE   BVG     13
CONECT      O7     2 C6   HO7
CONECT      C6     4 O7   C4   H61  H62
CONECT      C4     3 C6   N5   N3
CONECT      N5     2 C4   C1
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 N5   C2   H1
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    BVG             13
HETNAM     BVG 1H-IMIDAZOL-2-YLMETHANOL
FORMUL      BVG    C4 H6 N2 O1

RESIDUE   BVL     47
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   O25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O24    1 C9
CONECT      C9     3 O24  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      C3     3 C2   C4   H3
CONECT      O25    2 C4  HO25
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  O23  C12
CONECT      O23    2 C11 HO23
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O21  C14
CONECT      O21    2 C13  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C20  C19
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C19    4 C18  H19 H19A H19B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT     HO25    1 O25
CONECT     HO23    1 O23
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    BVL             47
HETSYN     BVL (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl
HETSYN   2 BVL ]-3-(4-hydroxyphenyl)prop-2-en-1-one
HETNAM     BVL (2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)ph
HETNAM   2 BVL enyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
FORMUL      BVL    C21 H22 O4

RESIDUE   BVP     37
CONECT      O3'    2 C3'  H3'
CONECT      C3'    4 O3'  C2'  C4'  H1
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5A  C4
CONECT      C5A    3 C5   C5B  H5A
CONECT      C5B    3 C5A  BR   H5B
CONECT      BR     1 C5B
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H3'    1 O3'
CONECT      H1     1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H6     1 C6
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      HN3    1 N3
END   
HET    BVP             37
HETSYN     BVP BVDU-MP
HETNAM     BVP (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      BVP    C11 H14 Br1 N2 O8 P1

RESIDUE   BW2     53
CONECT      O22    2 C22  H22
CONECT      C22    3 O22  O23  C21
CONECT      O23    1 C22
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C18 H201 H202
CONECT      C18    4 C20  N    C19  H18
CONECT      N      3 C18  C17  HN
CONECT      C17    3 N    O17  C11
CONECT      O17    1 C17
CONECT      C11    3 C17  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S10
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S10    4 C14  O2   O1   N9
CONECT      O2     1 S10
CONECT      O1     1 S10
CONECT      N9     3 S10  C6   HN9
CONECT      C6     3 N9   C5   C7
CONECT      C5     3 C6   C4A  H5
CONECT      C4A    3 C5   C8A  C4
CONECT      C8A    3 C4A  N1   C8
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      C19    3 C18  O19  O20
CONECT      O19    1 C19
CONECT      O20    2 C19  H20
CONECT      H22    1 O22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT      HN     1 N
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H20    1 O20
END   
HET    BW2             53
HETSYN     BW2 BW2315U89UC
HETNAM     BW2 N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]
HETNAM   2 BW2 SULFONYL}BENZOYL)GLUTAMIC ACID
FORMUL      BW2    C20 H19 N5 O8 S1

RESIDUE   BWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    BWD             23
HETSYN     BWD BROMO-WILLARDIINE
HETNAM     BWD 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1
HETNAM   2 BWD -YL)-PROPIONIC ACID
FORMUL      BWD    C7 H8 Br1 N3 O4

RESIDUE   BWG     36
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C13  HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C13    3 N1   S14  N17
CONECT      S14    2 C13  C16
CONECT      C15    3 C16  N17  H15
CONECT      C16    3 S14  C15  C18
CONECT      N17    2 C13  C15
CONECT      C18    3 C16  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    BWG             36
HETNAM     BWG N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-ma
HETNAM   2 BWG nnopyranosylamine
FORMUL      BWG    C11 H16 N2 O6 S1

RESIDUE   BWP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BWP             53
HETNAM     BWP (2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BWP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BWP    C21 H24 Br1 N5 O2

RESIDUE   BX1     52
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C26
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  N21
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C11
CONECT      N10    3 C09 H101 H102
CONECT      C11    3 C09  N12  N21
CONECT      N12    3 C11  C13  C20
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C19  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      C19    4 C15  C20 H191 H192
CONECT      C20    4 N12  C19 H201 H202
CONECT      N21    2 C06  C11
CONECT      C22    3 C05  C23  H22
CONECT      C23    3 C22  O24  C26
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C26    3 C03  C23  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H22    1 C22
CONECT      H07    1 C07
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 O18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    BX1             52
HETNAM     BX1 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piper
HETNAM   2 BX1 idine-4-carboxylic acid
FORMUL      BX1    C19 H24 N4 O5

RESIDUE   BX2     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C3   C7
CONECT      O1     1 C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C11  C12  C13
CONECT      C3     3 N1   C2   C4
CONECT      N3     2 C10  C12
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C12  HN4 HN4A
CONECT      C5     3 C4   C6   C10
CONECT      N5     2 C21  C22
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 C22  C23
CONECT      C7     3 N1   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 N3   C5   C11  C14
CONECT      C11    3 O1   N2   C10
CONECT      C12    3 N2   N3   N4
CONECT      C13    4 N2   H13 H13A H13B
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  C21  C23
CONECT      C21    3 N5   C20  H21
CONECT      C22    3 N5   N6   H22
CONECT      C23    3 N6   C20  H23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    BX2             54
HETNAM     BX2 (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-
HETNAM   2 BX2 pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      BX2    C23 H24 N6 O1

RESIDUE   BX3     64
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C8   C13  H12
CONECT      C13    3 C11  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C22  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C15  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  C27  C30  H26
CONECT      C27    4 C26  C34 H271 H272
CONECT      N28    3 C29  C31  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C26  C29 H301 H302
CONECT      C31    3 N28  N32  C33
CONECT      N32    2 C31  HN3
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C27  N28 H341 H342
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO4    1 O24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    BX3             64
HETSYN     BX3 BX5633
HETNAM     BX3 (+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDINYL)OXY]-3-(7-AMIDI
HETNAM   2 BX3 NO-2-NAPHTHYL)PROPIONIC ACID
FORMUL      BX3    C27 H30 N4 O3

RESIDUE   BX7     60
CONECT      I01    1 C28
CONECT      S02    2 C31  C34
CONECT      O03    1 C16
CONECT      O04    1 C29
CONECT      N05    3 C14  C15  C16
CONECT      N06    3 C16  C17  H1
CONECT      N07    3 C21  C26  H2
CONECT      N08    3 C22  C27  H3
CONECT      N09    3 C23  C29  H4
CONECT      N10    2 C26  C27
CONECT      N11    2 C27  C30
CONECT      C12    4 C13  C15  H5   H6
CONECT      C13    4 C12  C14  H7   H8
CONECT      C14    4 N05  C13  H9   H10
CONECT      C15    4 N05  C12  H11  H12
CONECT      C16    3 O03  N05  N06
CONECT      C17    3 N06  C18  C20
CONECT      C18    3 C17  C22  H13
CONECT      C19    4 C21  C23  H14  H15
CONECT      C20    3 C17  C24  H16
CONECT      C21    4 N07  C19  H17  H18
CONECT      C22    3 N08  C18  C25
CONECT      C23    4 N09  C19  H19  H20
CONECT      C24    3 C20  C25  H21
CONECT      C25    3 C22  C24  H22
CONECT      C26    3 N07  N10  C28
CONECT      C27    3 N08  N10  N11
CONECT      C28    3 I01  C26  C30
CONECT      C29    3 O04  N09  C31
CONECT      C30    3 N11  C28  H23
CONECT      C31    3 S02  C29  C32
CONECT      C32    3 C31  C33  H24
CONECT      C33    3 C32  C34  H25
CONECT      C34    3 S02  C33  H26
CONECT      H1     1 N06
CONECT      H2     1 N07
CONECT      H3     1 N08
CONECT      H4     1 N09
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C30
CONECT      H24    1 C32
CONECT      H25    1 C33
CONECT      H26    1 C34
END   
HET    BX7             60
HETNAM     BX7 N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propy
HETNAM   2 BX7 l}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carbo
HETNAM   3 BX7 xamide
FORMUL      BX7    C23 H26 I1 N7 O2 S1

RESIDUE   BXA      8
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   BR2  H2   H2A
CONECT      O2     2 C1   HO2
CONECT      BR2    1 C2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
END   
HET    BXA              8
HETNAM     BXA bromoacetic acid
FORMUL      BXA    C2 H3 Br1 O2

RESIDUE   BXB     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3  CL10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5  CL11
CONECT      C7     3 C1   N8   O9
CONECT      N8     3 C7   C12  HN8
CONECT      O9     1 C7
CONECT     CL10    1 C2
CONECT     CL11    1 C6
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  O21  H20 H20A
CONECT      O21    2 C16  C20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    BXB             32
HETNAM     BXB N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
FORMUL      BXB    C15 H11 Cl2 N1 O3

RESIDUE   BXC     80
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  CAC  CAD  HAB
CONECT      CAC    4 CAB  HAC HACA HACB
CONECT      CAD    4 CAB  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  CAI  HAG
CONECT      CAH    4 CAG  HAH HAHA HAHB
CONECT      CAI    4 CAG  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  CAN  HAL
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      CAN    4 CAL  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  CAS  HAQ
CONECT      CAR    4 CAQ  HAR HARA HARB
CONECT      CAS    4 CAQ  CAT  HAS HASA
CONECT      CAT    4 CAS  OAU  HAT HATA
CONECT      OAU    2 CAT  CAV
CONECT      CAV    4 OAU  OAW  CBC  HAV
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  OAZ  CBA  HAY
CONECT      OAZ    2 CAY HOAZ
CONECT      CBA    4 CAY  OBB  CBC  HBA
CONECT      OBB    2 CBA HOBB
CONECT      CBC    4 CAV  CBA  OBD  HBC
CONECT      OBD    2 CBC HOBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HOAZ    1 OAZ
CONECT      HBA    1 CBA
CONECT     HOBB    1 OBB
CONECT      HBC    1 CBC
CONECT     HOBD    1 OBD
END   
HET    BXC             80
HETNAM     BXC (3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribo
HETNAM   2 BXC pyranoside
FORMUL      BXC    C25 H50 O5

RESIDUE   BXD     78
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C68  H1
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C14
CONECT      C9     3 C8   C10  N65
CONECT      C10    3 C9   C11  F64
CONECT      C11    3 C10  C13  H2
CONECT      C13    3 C11  C14  C16
CONECT      C14    3 C8   C13  H3
CONECT      C16    4 C13  C19  H4   H5
CONECT      C19    4 C16  C21  C29  H6
CONECT      C21    4 C19  C23  O62  H7
CONECT      C23    4 C21  C25  N34  H8
CONECT      C25    4 C23  S28  H9   H10
CONECT      S28    4 C25  C29  O32  O33
CONECT      C29    4 C19  S28  H11  H12
CONECT      O32    1 S28
CONECT      O33    1 S28
CONECT      N34    3 C23  C36  H13
CONECT      C36    4 N34  C39  H15  H16
CONECT      C39    3 C36  C40  C47
CONECT      C40    3 C39  C42  H17
CONECT      C42    3 C40  C43  C49
CONECT      C43    3 C42  C45  H18
CONECT      C45    3 C43  C47  H19
CONECT      C47    3 C39  C45  H20
CONECT      C49    4 C42  C50  C54  C58
CONECT      C50    4 C49  H21  H22  H23
CONECT      C54    4 C49  H24  H25  H26
CONECT      C58    4 C49  H27  H28  H29
CONECT      O62    2 C21  H30
CONECT      F64    1 C10
CONECT      N65    3 C9   H31  H32
CONECT      C68    4 C5   O71  H33  H34
CONECT      O71    2 C68  C72
CONECT      C72    4 O71  C75  H35  H36
CONECT      C75    4 C72  H37  H38  H39
CONECT      H1     1 C5
CONECT      H2     1 C11
CONECT      H3     1 C14
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C19
CONECT      H7     1 C21
CONECT      H8     1 C23
CONECT      H9     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C29
CONECT      H12    1 C29
CONECT      H13    1 N34
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C40
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C47
CONECT      H21    1 C50
CONECT      H22    1 C50
CONECT      H23    1 C50
CONECT      H24    1 C54
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 O62
CONECT      H31    1 N65
CONECT      H32    1 N65
CONECT      H33    1 C68
CONECT      H34    1 C68
CONECT      H35    1 C72
CONECT      H36    1 C72
CONECT      H37    1 C75
CONECT      H38    1 C75
CONECT      H39    1 C75
END   
HET    BXD             78
HETNAM     BXD (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoro
HETNAM   2 BXD propan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl
HETNAM   3 BXD )amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      BXD    C28 H38 F4 N2 O5 S1

RESIDUE   BXF     19
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   F    C3   H2
CONECT      F      1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    BXF             19
HETNAM     BXF 2-deoxy-2-fluoro-beta-D-xylopyranose
FORMUL      BXF    C5 H9 F1 O4

RESIDUE   BXL     48
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C5   C7   HN1
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C20  HN3 HN3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 N2   O2   C13
CONECT      C15    3 N2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N3   C15  C19
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    BXL             48
HETNAM     BXL (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
FORMUL      BXL    C20 H23 N3 O2

RESIDUE   BXO     15
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    BXO             15
HETSYN     BXO n-Butyraldoxime
HETNAM     BXO (1Z)-butanal oxime
FORMUL      BXO    C4 H9 N1 O1

RESIDUE   BXP     37
CONECT      O4B    2 C4B HO4B
CONECT      C4B    4 O4B  C3B  C5B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O5B    2 C5B  C1B
CONECT      C1B    4 C2B  O5B  O4A  H1B
CONECT      O4A    2 C1B  C4A
CONECT      C4A    4 O4A  C3A  C5A  H4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C5A    4 C4A  O5A H5A1 H5A2
CONECT      O5A    2 C5A  C1A
CONECT      C1A    4 O5A  C2A H1A1  O1A
CONECT      C2A    4 C3A  C1A  O2A  H2A
CONECT      O2A    2 C2A HO2A
CONECT     HO4B    1 O4B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H1B    1 C1B
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H1A1    1 C1A
CONECT      O1A    2 C1A HO1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT     HO1A    1 O1A
END   
HET    BXP             37
HETSYN     BXP XYLOBIOSE
HETNAM     BXP 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
FORMUL      BXP    C10 H18 O9

RESIDUE   BXQ     71
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     4 C2   O7   C9   H1
CONECT      O7     2 C5   H2
CONECT      C9     4 C5   C12  H3   H4
CONECT      C12    3 C9   C13  C18
CONECT      C13    3 C12  C14  N69
CONECT      C14    3 C13  C15  F68
CONECT      C15    3 C14  C17  H5
CONECT      C17    3 C15  C18  C20
CONECT      C18    3 C12  C17  H6
CONECT      C20    4 C17  C23  H7   H8
CONECT      C23    4 C20  C25  C33  H9
CONECT      C25    4 C23  C27  O66  H10
CONECT      C27    4 C25  C29  N38  H11
CONECT      C29    4 C27  S32  H12  H13
CONECT      S32    4 C29  C33  O36  O37
CONECT      C33    4 C23  S32  H14  H15
CONECT      O36    1 S32
CONECT      O37    1 S32
CONECT      N38    3 C27  C40  H16
CONECT      C40    4 N38  C43  H18  H19
CONECT      C43    3 C40  C44  C51
CONECT      C44    3 C43  C46  H20
CONECT      C46    3 C44  C47  C53
CONECT      C47    3 C46  C49  H21
CONECT      C49    3 C47  C51  H22
CONECT      C51    3 C43  C49  H23
CONECT      C53    4 C46  C54  C58  C62
CONECT      C54    4 C53  H24  H25  H26
CONECT      C58    4 C53  H27  H28  H29
CONECT      C62    4 C53  H30  H31  H32
CONECT      O66    2 C25  H33
CONECT      F68    1 C14
CONECT      N69    3 C13  H34  H35
CONECT      H1     1 C5
CONECT      H2     1 O7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C15
CONECT      H6     1 C18
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C23
CONECT      H10    1 C25
CONECT      H11    1 C27
CONECT      H12    1 C29
CONECT      H13    1 C29
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 N38
CONECT      H18    1 C40
CONECT      H19    1 C40
CONECT      H20    1 C44
CONECT      H21    1 C47
CONECT      H22    1 C49
CONECT      H23    1 C51
CONECT      H24    1 C54
CONECT      H25    1 C54
CONECT      H26    1 C54
CONECT      H27    1 C58
CONECT      H28    1 C58
CONECT      H29    1 C58
CONECT      H30    1 C62
CONECT      H31    1 C62
CONECT      H32    1 C62
CONECT      H33    1 O66
CONECT      H34    1 N69
CONECT      H35    1 N69
END   
HET    BXQ             71
HETNAM     BXQ (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-
HETNAM   2 BXQ 2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]te
HETNAM   3 BXQ trahydro-2H-thiopyran-4-ol 1,1-dioxide
FORMUL      BXQ    C26 H34 F4 N2 O4 S1

RESIDUE   BXR     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14 HN15 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    BXR             25
HETNAM     BXR 2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
FORMUL      BXR    C9 H10 Cl1 N5

RESIDUE   BXW     21
CONECT      O19    2 C20 HO19
CONECT      C20    3 O19  C21  O22
CONECT      C21    3 C20  C23  C25
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  C27  S31
CONECT      C27    3 C24  C26  N28
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  S31  H30 H30A
CONECT      S31    2 C26  C30
CONECT      O32    1 C29
CONECT     HO19    1 O19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    BXW             21
HETNAM     BXW 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic aci
HETNAM   2 BXW d
FORMUL      BXW    C9 H7 N1 O3 S1

RESIDUE   BXX     20
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O4   O1   H1
CONECT      O4     2 C1   C4
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      O1     2 C1   H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H10    1 O1
END   
HET    BXX             20
HETNAM     BXX beta-D-arabinofuranose
FORMUL      BXX    C5 H10 O5

RESIDUE   BXY     20
CONECT      O5     2 C5   HO5
CONECT      C5     4 O5   C4   H5   H5A
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O4   O1   H1
CONECT      O4     2 C4   C1
CONECT      HO5    1 O5
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      O1     2 C1   H10
CONECT      H1     1 C1
CONECT      H10    1 O1
END   
HET    BXY             20
HETNAM     BXY alpha-D-arabinofuranose
FORMUL      BXY    C5 H10 O5

RESIDUE   BXZ     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O1
CONECT      O1     2 C6   HO1
CONECT      O2     2 C4   N1
CONECT      N1     2 O2   C7
CONECT      C7     3 C3   N1   C8
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C10  C12  O4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O3
CONECT      O3     2 C13  HO3
CONECT      O4     2 C11  HO4
CONECT      BR1    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    BXZ             27
HETNAM     BXZ 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-
HETNAM   2 BXZ diol
FORMUL      BXZ    C13 H8 Br1 N1 O4

RESIDUE   BY6    199
CONECT      NA     3 C1   HNA HNAA
CONECT      C2     4 C1   C3   NB   H2
CONECT      C1     3 NA   C2   O1
CONECT      O1     1 C1
CONECT      NC     3 C3   C6   HNC
CONECT      C3     4 C2   NC   H3   H3A
CONECT      NB     3 C2   HNB HNBA
CONECT      ND     3 C4   HND HNDA
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C4     3 ND   C5   O4
CONECT      O4     1 C4
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C8   C10  CA
CONECT      C10    3 C9   NG   C12
CONECT      NG     2 C10  C7
CONECT      C7     3 NG   NE   C6
CONECT      NE     2 C8   C7
CONECT      C6     4 NC   C5   C7   H6
CONECT      NF     3 C8   HNF HNFA
CONECT      CA     4 C9   HA   HAA  HAB
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C30  C14  H13
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C27    3 C14  NJ   C28
CONECT      OH1    2 C14  C63
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      NK     3 C30  C31  HNK
CONECT      C34    4 C36  C33  CC   H34
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      OH2    2 C33 HOH2
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HB   HBA  HBB
CONECT      C33    4 C34  OH2  C31  H33
CONECT      CC     4 C34  HC   HCA  HCB
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C40  C38  H37
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38 HOH3
CONECT      CD     4 C38  HD   HDA  HDB
CONECT      NM     3 C40  C41  HNM
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C49    3 O49  C48  NP
CONECT      O49    1 C49
CONECT      C43    3 C42  S43  NN
CONECT      C41    4 NM   C42  H41 H41A
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      C45    3 C44  NN   C46
CONECT      NN     2 C43  C45
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C49  C47  NO
CONECT      NO     2 C48  C46
CONECT      C46    3 C45  NO   S46
CONECT      S46    2 C47  C46
CONECT      NP     3 C49  HNP  C50
CONECT      O59    2 C59 HO59
CONECT      O58    2 C58 HO58
CONECT      C61    4 O61  C60  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O56    2 C57  C64
CONECT      C60    4 C61  O62  C59  H60
CONECT      O62    2 C60  C63
CONECT      C63    4 OH1  O62  C57  H63
CONECT      C57    4 O56  C63  C58  H57
CONECT      C58    4 O58  C57  C59  H58
CONECT      C59    4 O59  C60  C58  H59
CONECT      C69    4 C68  C64  O69  H69
CONECT      C68    4 C69  C67  O68  H68
CONECT      C67    4 C68  C65  O67  H67
CONECT      C65    4 C67  O64  C66  H65
CONECT      O64    2 C65  C64
CONECT      C64    4 O56  C69  O64  H64
CONECT      O68    2 C68  C70
CONECT      O67    2 C67 HO67
CONECT      O69    2 C69 HO69
CONECT      NQ     3 C70  HNQ HNQA
CONECT      C70    3 O68  NQ   O70
CONECT      O70    1 C70
CONECT      O66    2 C66 HO66
CONECT      C66    4 C65  O66  H66 H66A
CONECT      HNA    1 NA
CONECT     HNAA    1 NA
CONECT      H2     1 C2
CONECT      HNC    1 NC
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HNB    1 NB
CONECT     HNBA    1 NB
CONECT      HND    1 ND
CONECT     HNDA    1 ND
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HNF    1 NF
CONECT     HNFA    1 NF
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H34    1 C34
CONECT     HOH2    1 OH2
CONECT      H31    1 C31
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      H33    1 C33
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HOH3    1 OH3
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HNM    1 NM
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT     HO59    1 O59
CONECT     HO58    1 O58
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H60    1 C60
CONECT      H63    1 C63
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     HO67    1 O67
CONECT     HO69    1 O69
CONECT      HNQ    1 NQ
CONECT     HNQA    1 NQ
CONECT     HO66    1 O66
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      C50    4 NP   C52  H50 H50A
CONECT      C52    4 C50  C53  H75  H76
CONECT      C53    4 C52  N18  H77  H78
CONECT      N18    3 C53  C54  H79
CONECT      C54    4 N18  C55  H80  H81
CONECT      C55    4 C54  C56  H82  H83
CONECT      C56    4 C55 C571  H84  H85
CONECT     C571    4 C56  N19  H86  H87
CONECT      N19    3C571 C581  H88
CONECT     C581    4 N19 C591  H89  H90
CONECT     C591    4C581 C601  H91  H92
CONECT     C601    4C591  N20  H93  H94
CONECT      N20    3C601  H95  H96
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H75    1 C52
CONECT      H76    1 C52
CONECT      H77    1 C53
CONECT      H78    1 C53
CONECT      H79    1 N18
CONECT      H80    1 C54
CONECT      H81    1 C54
CONECT      H82    1 C55
CONECT      H83    1 C55
CONECT      H84    1 C56
CONECT      H85    1 C56
CONECT      H86    1C571
CONECT      H87    1C571
CONECT      H88    1 N19
CONECT      H89    1C581
CONECT      H90    1C581
CONECT      H91    1C591
CONECT      H92    1C591
CONECT      H93    1C601
CONECT      H94    1C601
CONECT      H95    1 N20
CONECT      H96    1 N20
END   
HET    BY6            199
HETSYN     BY6 Bleomycin A6
HETNAM     BY6 [(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-ami
HETNAM   2 BY6 no-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3
HETNAM   3 BY6 -oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2
HETNAM   4 BY6 S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylami
HETNAM   5 BY6 no)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-th
HETNAM   6 BY6 iazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]
HETNAM   7 BY6 -3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imida
HETNAM   8 BY6 zol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)
HETNAM   9 BY6 oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]
HETNAM  10 BY6  carbamate
FORMUL      BY6    C60 H96 N20 O21 S2

RESIDUE   BYA     25
CONECT      C2     3 C4   O3   O1
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C9   O8
CONECT      C9     3 C7   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O8     1 C7
CONECT      O3     2 C2   HO3
CONECT      O1     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO3    1 O3
END   
HET    BYA             25
HETNAM     BYA N-(phenylcarbonyl)-beta-alanine
FORMUL      BYA    C10 H11 N1 O3

RESIDUE   BYC     96
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 S1P  C2B  O57
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 C1B  C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5M  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      O57    1 C1B
CONECT      O5A    1 P2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5M    3 C4A  C6A  N7A
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5M  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5M  C8A
CONECT      O7A    2 P3D HO7A
CONECT      C7B    3 C2B  C6B  H7B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3D
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3D    1 C3D
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    BYC             96
HETNAM     BYC benzoyl coenzyme A
FORMUL      BYC    C28 H40 N7 O17 P3 S1

RESIDUE   BYE     36
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      F5     1 C21
CONECT      C6     3 C5   C7   H4
CONECT      F6     1 C21
CONECT      C7     3 C2   C6   N8
CONECT      F7     1 C21
CONECT      N8     3 C7   N9   C11
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H5
CONECT      C11    3 N8   C12  N13
CONECT      C12    3 C10  C11  C16
CONECT      N13    3 C11  C14  H6
CONECT      C14    3 N13  N15  C18
CONECT      N15    2 C14  C16
CONECT      C16    3 C12  N15  O17
CONECT      O17    1 C16
CONECT      C18    4 C14  C19  H7   H8
CONECT      C19    4 C18  C20  C21  H9
CONECT      C20    4 C19  H10  H11  H12
CONECT      C21    4 F5   F6   F7   C19
CONECT      CL1    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 N13
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
END   
HET    BYE             36
HETNAM     BYE 1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylprop
HETNAM   2 BYE yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      BYE    C15 H12 Cl1 F3 N4 O1

RESIDUE   BYG     72
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      S1     2 CE6  CF4
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      CI     3 CL   NA1  CF7
CONECT      CL     3 CI   NA3  CF4
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      NA1    2 CI   OA2
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      OA2    2 NA1  NA3
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      NA3    2 CL   OA2
CONECT      OA3    1 NA4
CONECT      NA4    3 OA3  OA4  CF7
CONECT      OA4    1 NA4
CONECT      OA5    2 CE1 HOA5
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      CE1    4 OA5  CE2  HE1 HE1A
CONECT      OE1    1 CD1
CONECT      CE2    4 CE1  CE3  HE2 HE2A
CONECT      CE3    4 CE2  CE4  HE3 HE3A
CONECT      CE4    4 CE3  CE5  HE4 HE4A
CONECT      CE5    4 CE4  CE6  HE5 HE5A
CONECT      CE6    4 S1   CE5  HE6 HE6A
CONECT      CF4    4 S1   CL   CF5  SG2
CONECT      CF5    4 CF4  CF6  HF5 HF5A
CONECT      CF6    3 CF5  CF7  HF6
CONECT      CF7    3 CI   NA4  CF6
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 CB2  CF4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT     HOA5    1 OA5
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HE3    1 CE3
CONECT     HE3A    1 CE3
CONECT      HE4    1 CE4
CONECT     HE4A    1 CE4
CONECT      HE5    1 CE5
CONECT     HE5A    1 CE5
CONECT      HE6    1 CE6
CONECT     HE6A    1 CE6
CONECT      HF5    1 CF5
CONECT     HF5A    1 CF5
CONECT      HF6    1 CF6
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HO11    1 O11
CONECT     HO32    1 O32
END   
HET    BYG             72
HETNAM     BYG L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7
HETNAM   2 BYG -nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteiny
HETNAM   3 BYG lglycine
FORMUL      BYG    C22 H32 N6 O10 S2

RESIDUE   BYH     39
CONECT      CAA    4 NAV  HAA HAAA HAAB
CONECT      SAB    1 CAQ
CONECT      CAC    3 CAD  CAG  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAC  CAR  HAG
CONECT      CAH    3 CAD  CAS  HAH
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAJ    3 CAF  CAU  HAJ
CONECT      CAK    4 CAL  SAO  HAK HAKA
CONECT      CAL    4 CAK  NAW  HAL HALA
CONECT      NAM    3 CAP  CAR HNAM
CONECT      NAN    2 CAP  CAS
CONECT      SAO    2 CAK  CAP
CONECT      CAP    3 NAM  NAN  SAO
CONECT      CAQ    3 SAB  NAV  NAW
CONECT      CAR    3 CAG  NAM  CAS
CONECT      CAS    3 CAH  NAN  CAR
CONECT      CAT    3 CAI  CAU  NAV
CONECT      CAU    3 CAJ  CAT  NAW
CONECT      NAV    3 CAA  CAQ  CAT
CONECT      NAW    3 CAL  CAQ  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
END   
HET    BYH             39
HETNAM     BYH 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-
HETNAM   2 BYH dihydro-2H-benzimidazole-2-thione
FORMUL      BYH    C17 H16 N4 S2

RESIDUE   BYM     24
CONECT      C1     3 N2   C5   O7
CONECT      C3     3 N2   S4   O6
CONECT      C8     3 C9   C11  O10
CONECT      C9     3 C8   C13  O12
CONECT      C11    3 C8   C15  H11
CONECT      C13    3 C9   C16  H13
CONECT      C14    4 O10  O12  F17  F19
CONECT      C15    3 C11  C16  C18
CONECT      C16    3 C13  C15  H16
CONECT      N2     3 C1   C3   HN2
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C18
CONECT      O6     1 C3
CONECT      O7     1 C1
CONECT      O10    2 C8   C14
CONECT      O12    2 C9   C14
CONECT      F17    1 C14
CONECT      C18    3 C15  C5   H18
CONECT      F19    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    BYM             24
HETNAM     BYM (5E)-5-[(2,2-DIFLUORO-1,3-BENZODIOXOL-5-YL)METHYLENE]-1
HETNAM   2 BYM ,3-THIAZOLIDINE-2,4-DIONE
FORMUL      BYM    C11 H5 F2 N1 O4 S1

RESIDUE   BYP     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   BR
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT      BR     1 C3
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    BYP             53
HETNAM     BYP (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENO
HETNAM   2 BYP XY}-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      BYP    C21 H24 Br1 N5 O2

RESIDUE   BYS     43
CONECT      C1     4 C2   C5   C12 HC11
CONECT      C2     3 C1   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2  HXT1
CONECT      C5     4 C1   C6  HC51 HC52
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   C10 HC91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10 H111
CONECT      C12    4 C1   C13  C16 H121
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HXT2
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    3 C19  O22  C24
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C17  C24 H251
CONECT     HC11    1 C1
CONECT     HXT1    1 O4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     HXT2    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
END   
HET    BYS             43
HETNAM     BYS 2-BENZO[1,3]DIOXOL-5-YLMETHYL-3-BENZYL-SUCCINIC ACID
FORMUL      BYS    C19 H18 O6

RESIDUE   BYZ      9
CONECT      BR4    1 C4
CONECT      C4     3 BR4  C5   C3
CONECT      C5     3 C4   N1   H1
CONECT      N1     3 C5   N2   H2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   H3
CONECT      H1     1 C5
CONECT      H2     1 N1
CONECT      H3     1 C3
END   
HET    BYZ              9
HETNAM     BYZ 4-bromo-1H-pyrazole
FORMUL      BYZ    C3 H3 Br1 N2

RESIDUE   BZ0     41
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAX    3 CAW  CBA  HAX
CONECT      CBA    3 CAX  CAZ  HBA
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAV    3 CAW  CAY  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CA0  HAG
CONECT      OAC    1 CA0
CONECT      CA0    3 NAG  OAC  CAT
CONECT      CAT    3 CA0  CAS  CAK
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAI  HAR
CONECT      CAI    3 CAR  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAT  CAJ  HAK
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT      HAG    1 NAG
CONECT      HAS    1 CAS
CONECT      HAK    1 CAK
CONECT      HAR    1 CAR
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    BZ0             41
HETNAM     BZ0 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 BZ0 in-5-yl)benzamide
FORMUL      BZ0    C18 H16 N4 O3

RESIDUE   BZ1     44
CONECT      C3     4 C4   C2   H31  H32
CONECT      C9     3 C10  C11  C8
CONECT      C10    3 C9   S2   S3
CONECT      C11    4 C9   C12  N1   H11
CONECT      C12    4 C11  N3  H121 H122
CONECT      S1     4 N2   O3   O4   C7
CONECT      C4     4 C3   O1   H41  H42
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C5   N1   H61  H62
CONECT      S2     2 C10  C7
CONECT      N2     3 S1  HN21 HN22
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C7     3 S1   S2   C8
CONECT      C8     3 C9   C7   H8
CONECT      S3     4 C10  O2   O5   N3
CONECT      O2     1 S3
CONECT      O5     1 S3
CONECT      N3     3 C12  S3   C2
CONECT      N1     3 C11  C6   HN1
CONECT      C2     4 C3   N3   H21  H22
CONECT      O1     2 C4   C1
CONECT      C1     4 O1  H11A  H12  H13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    BZ1             44
HETSYN     BZ1 Brinzolamide
HETNAM     BZ1 (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIEN
HETNAM   2 BZ1 O[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
FORMUL      BZ1    C12 H21 N3 O5 S3

RESIDUE   BZ2     18
CONECT      OAA    2 CAI HOAA
CONECT      OAB    1 CAI
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      OAH    2 CAJ  CAL
CONECT      CAI    3 OAA  OAB  CAJ
CONECT      CAJ    3 CAG  OAH  CAI
CONECT      CAK    3 CAE  CAG  CAL
CONECT      CAL    3 CAF  OAH  CAK
CONECT     HOAA    1 OAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    BZ2             18
HETNAM     BZ2 1-benzofuran-2-carboxylic acid
FORMUL      BZ2    C9 H6 O3

RESIDUE   BZ3     20
CONECT      CAA    4 OAH  HAA HAAA HAAB
CONECT      CAB    3 CAD  NAG  HAB
CONECT      CAC    3 CAE  CAI  HAC
CONECT      CAD    3 CAB  CAJ  HAD
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      NAG    3 CAB  CAK HNAG
CONECT      OAH    2 CAA  CAI
CONECT      CAI    3 CAC  CAF  OAH
CONECT      CAJ    3 CAD  CAF  CAK
CONECT      CAK    3 CAE  NAG  CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAG    1 NAG
END   
HET    BZ3             20
HETNAM     BZ3 5-methoxy-1H-indole
FORMUL      BZ3    C9 H9 N1 O1

RESIDUE   BZ5     39
CONECT      CAK    3 CAT  CAS  HAK
CONECT      CAT    3 CAK  CAI  CAU
CONECT      CAI    3 CAT  CAH  HAI
CONECT      CAH    3 CAI  CAR  CAA
CONECT      CAR    3 CAH  CAJ  HAR
CONECT      CAJ    3 CAR  CAU  HAJ
CONECT      CAU    3 CAT  CAJ  SAO
CONECT      SAO    2 CAU  CAS
CONECT      CAS    3 CAK  SAO  HAS
CONECT      OAN    1 CAQ
CONECT      CAQ    3 OAN  CA0  CAW
CONECT      CAX    4 CAP  CA0  OAF  CAM
CONECT      CAP    3 CAX  OAC  OAB
CONECT      CA0    4 CAQ  CAX  CAA  HA0
CONECT      OAC    1 CAP
CONECT      OAB    2 CAP  HAB
CONECT      OAF    2 CAX  HAF
CONECT      CAM    4 CAX  CAV HAM1 HAM2
CONECT      CAV    4 CAM  OAD  CAW  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAW    4 CAQ  CAV  OAE  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAA    4 CAH  CA0 HAA1 HAA2
CONECT      HAK    1 CAK
CONECT      HAS    1 CAS
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HA0    1 CA0
CONECT      HAW    1 CAW
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAB    1 OAB
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    BZ5             39
HETNAM     BZ5 (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-tri
HETNAM   2 BZ5 hydroxy-3-oxocyclohexane-1-carboxylic acid
FORMUL      BZ5    C16 H16 O6 S1

RESIDUE   BZ8     36
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C16  C12
CONECT      C16    3 C7   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  O33
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C7   C13  H12
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33  CAA H341 H342
CONECT      CL     1 C24
CONECT      CAA    4 C34 HAA1 HAA2 HAA3
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    BZ8             36
HETNAM     BZ8 4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BE
HETNAM   2 BZ8 NZENE-1,3-DIOL
FORMUL      BZ8    C16 H13 Cl1 N2 O3 S1

RESIDUE   BZ9     59
CONECT      N1     3 C9   C3   HN1
CONECT      C4     3 C5   N2   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C10    3 C15  C17  C11
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C10  O33  C18
CONECT      C20    3 C19  C11  N16
CONECT      C21    3 C22  C26  C28
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  N25  H24
CONECT      C26    3 C21  N25  O33
CONECT      C28    3 C21  N27  C29
CONECT      C35    4 N34  H35 H35A H221
CONECT      N34    3 C35  C32 H231
CONECT      C32    3 N34  N27  N31
CONECT      N27    2 C28  C32
CONECT      N31    2 C32  C30
CONECT      C30    3 N31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C23    3 C22  C24  H23
CONECT      N25    2 C24  C26
CONECT      O33    2 C17  C26
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18  H36 H36A H36B
CONECT      C19    3 C20  C18  H19
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C20  C12
CONECT      N16    3 C20  C9  HN16
CONECT      C9     3 N1   N16  N2
CONECT      N2     2 C4   C9
CONECT      C3     3 N1   C4   C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H23    1 C23
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT      HN1    1 N1
CONECT     H221    1 C35
CONECT     H231    1 N34
END   
HET    BZ9             59
HETNAM     BZ9 N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridi
HETNAM   2 BZ9 n-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
FORMUL      BZ9    C28 H23 N7 O1

RESIDUE   BZA     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZA             37
HETNAM     BZA 1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZA    C18 H16 O3

RESIDUE   BZB     19
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B   HO11
CONECT      O2     2 B   HO21
CONECT      C1     3 B    C2   S
CONECT      C2     3 C1   C3  HC21
CONECT      C8     3 C3   C7   S
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6  HC71
CONECT      S      2 C1   C8
CONECT      C4     3 C3   C5  HC41
CONECT      C6     3 C7   C5  HC61
CONECT      C5     3 C4   C6  HC51
CONECT     HO11    1 O1
CONECT     HO21    1 O2
CONECT     HC21    1 C2
CONECT     HC71    1 C7
CONECT     HC41    1 C4
CONECT     HC61    1 C6
CONECT     HC51    1 C5
END   
HET    BZB             19
HETNAM     BZB BENZO[B]THIOPHENE-2-BORONIC ACID
FORMUL      BZB    C8 H7 B1 O2 S1

RESIDUE   BZC     33
CONECT      C1     3 N2   C5   C4
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   C19
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C1   N4   C7
CONECT      C7     3 C5   C6   H7
CONECT      C4     3 C1   C2   C8
CONECT      C19    3 C3   C11  C12
CONECT      C2     3 C4   C6   H2
CONECT      C6     3 C7   C2   H6
CONECT      C8     3 C4   N1   O1
CONECT      N1     3 C8  HN11 HN12
CONECT      O1     1 C8
CONECT      C11    3 C19  C13  H11
CONECT      C12    3 C19  C17  H12
CONECT      C13    3 C11  O2   C15
CONECT      O2     2 C13  C18
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C12  C15  H17
CONECT      C18    4 O2  H181 H182 H183
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZC             33
HETNAM     BZC 2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE
FORMUL      BZC    C15 H13 N3 O2

RESIDUE   BZD     41
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    BZD             41
HETNAM     BZD N-BENZOYL-N'-BETA-D-GLUCOPYRANOSYL UREA
FORMUL      BZD    C14 H18 N2 O7

RESIDUE   BZE     23
CONECT      N13    3 C8   H1   H2
CONECT      C8     3 N13  N11  N4
CONECT      N11    2 C8   C7
CONECT      C7     3 N11  N12  N3
CONECT      N12    3 C7   H3   H4
CONECT      N3     2 C7   C1
CONECT      N4     2 C8   C1
CONECT      C1     3 N3   N4   C2
CONECT      C2     3 C1   C6   C5
CONECT      C6     3 C2   C10  H5
CONECT      C10    3 C6   C14  H6
CONECT      C14    3 C10  C9   H7
CONECT      C9     3 C14  C5   H8
CONECT      C5     3 C2   C9   H9
CONECT      H1     1 N13
CONECT      H2     1 N13
CONECT      H3     1 N12
CONECT      H4     1 N12
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C14
CONECT      H8     1 C9
CONECT      H9     1 C5
END   
HET    BZE             23
HETSYN     BZE BENZOGUANAMINE
HETNAM     BZE 6-phenyl-1,3,5-triazine-2,4-diamine
FORMUL      BZE    C9 H9 N5

RESIDUE   BZF     15
CONECT      O1     2 C2   C7A
CONECT      C2     3 O1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 O1   C3A  C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZF             15
HETNAM     BZF BENZOFURAN
FORMUL      BZF    C8 H6 O1

RESIDUE   BZG     50
CONECT      P      4 O1P  O2P  O5'  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      CZ1    3 CT1  CE   HZ1
CONECT      CT1    3 CZ1  CI   HT1
CONECT      CI     3 CT1  CT2  HI
CONECT      CT2    3 CI   CZ2  HT2
CONECT      CZ2    3 CT2  CE   HZ2
CONECT      CE     3 CZ1  CZ2  CW
CONECT      CW     4 CE   OL  HWC1 HWC2
CONECT      OL     2 CW   CK
CONECT      CK     3 OL   NJ   CM
CONECT      NJ     2 CK   CH
CONECT      CH     3 NJ   NI   NG
CONECT      NI     3 CH  HIN1 HIN2
CONECT      NG     2 CH   CF
CONECT      CF     3 NG   CM   NE
CONECT      CM     3 CK   CF   NN
CONECT      NN     2 CM   CO
CONECT      CO     3 NN   NE   HO
CONECT      NE     3 CF   CO   CT'
CONECT      CT'    4 NE   OS'  CP'  HT'
CONECT      OS'    2 CT'  C4'
CONECT      CP'    4 CT'  C3' HP'1 HP'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 OS'  C5'  C3'  H4'
CONECT      C3'    4 CP'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HA
CONECT      OXT    2 P    HOT
xxCONECT      H1P    1 O1P
xxCONECT      HOT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HZ1    1 CZ1
CONECT      HT1    1 CT1
CONECT      HI     1 CI
CONECT      HT2    1 CT2
CONECT      HZ2    1 CZ2
CONECT     HWC1    1 CW
CONECT     HWC2    1 CW
CONECT     HIN1    1 NI
CONECT     HIN2    1 NI
CONECT      HO     1 CO
CONECT      HT'    1 CT'
CONECT     HP'1    1 CP'
CONECT     HP'2    1 CP'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
END   
HET    BZG             50
HETSYN     BZG O6-BENZYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
HETNAM     BZG 6-(BENZYLOXY)-9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-P
HETNAM   2 BZG ENTOFURANOSYL)-9H-PURIN-2-AMINE
FORMUL      BZG    C17 H20 N5 O7 P1

RESIDUE   BZH     33
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   N1   C4
CONECT      N1     3 C9   C2   HN1
CONECT      C2     3 N1   N10  N3
CONECT      N10    3 C2  H101 H102
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   N3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   N11
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  O19  C13
CONECT      O19    1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O18  O17
CONECT      O18    2 C16 HO18
CONECT      O17    1 C16
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO18    1 O18
END   
HET    BZH             33
HETNAM     BZH 5-[(2-AMINO-1H-BENZIMIDAZOL-6-YL)AMINO]-5-OXOPENTANOIC 
HETNAM   2 BZH ACID
FORMUL      BZH    C12 H14 N4 O3

RESIDUE   BZI     15
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C3A
CONECT      C3A    3 N3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C3A  C7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    BZI             15
HETNAM     BZI BENZIMIDAZOLE
FORMUL      BZI    C7 H6 N2

RESIDUE   BZM     28
CONECT      C8     4 O8   C9   H82  H81
CONECT      O8     2 C8   C7
CONECT      C7     3 O8   O7   C6
CONECT      O7     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C14  C12  H13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    BZM             28
HETNAM     BZM BENZOIC ACID PHENYLMETHYLESTER
FORMUL      BZM    C14 H12 O2

RESIDUE   BZN     61
CONECT      C2     4 C3   N1   H2   H2A
CONECT      C3     4 C2   C4   C15  H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   N1   H5   H5A
CONECT      C6     4 C4   O7   H6   H6A
CONECT      N1     3 C2   C5   HN1
CONECT      C15    4 C3   N16  H15 H15A
CONECT      N16    3 C15  C24  S17
CONECT      C24    4 N16  C25  H24 H24A
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      S17    4 N16  O29  O28  C18
CONECT      O29    1 S17
CONECT      O28    1 S17
CONECT      C18    3 S17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    BZN             61
HETSYN     BZN N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-i
HETSYN   2 BZN sobutyl-benzene sulfonamide
HETNAM     BZN N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl
HETNAM   2 BZN )-N-(2-methylpropyl)benzenesulfonamide
FORMUL      BZN    C23 H32 N2 O3 S1

RESIDUE   BZO     18
CONECT      C1     3 O1   O2   H11
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    BZO             18
HETNAM     BZO CARBOBENZOXY GROUP
FORMUL      BZO    C8 H8 O2

RESIDUE   BZP     19
CONECT      N1     3 C1   C2   C6
CONECT      C1     3 N1   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    BZP             19
HETNAM     BZP N1-CARBOXYPIPERAZINE
FORMUL      BZP    C5 H10 N2 O2

RESIDUE   BZQ     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C9   O
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O      1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    BZQ             24
HETSYN     BZQ BENZENE, BENZOYL-; BENZOPHENONE (8CI); BENZOYLBENZENE; 
HETSYN   2 BZQ DIPHENYL KETONE; KETONE, DIPHENYL; METHANONE, DIPHENYL-
HETSYN   3 BZQ  (9CI); PHENYL KETONE; WLN: RVR
HETNAM     BZQ DIPHENYLMETHANONE
FORMUL      BZQ    C13 H10 O1

RESIDUE   BZR     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C2A  C4A
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C4A    3 C4C  C3A  C4B
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4B  C5B  H5A
CONECT      C4B    3 C4A  C5A  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C5A  C6A  C9B
CONECT      C9B    3 C5B  C9A  C10
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C9B  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    BZR             37
HETNAM     BZR 1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
FORMUL      BZR    C18 H16 O3

RESIDUE   BZS     27
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   CA   H21  H22
CONECT      CA     4 C2   C    CB   HA
CONECT      C      3 CA   O3   O4
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C
CONECT      O4     2 C    HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    BZS             27
HETNAM     BZS L-BENZYLSUCCINIC ACID
FORMUL      BZS    C11 H12 O4

RESIDUE   BZT     73
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     2 C3   C8
CONECT      C8     3 S1   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C7     4 C9   C13  H71  H72
CONECT      C10    3 C8   C12  C20
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C18  O2
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C10  C18  H20
CONECT      O2     2 C16  C24
CONECT      C24    4 O2   C34 H241 H242
CONECT      C11    3 C13  C21  H11
CONECT      C13    3 C7   C11  C15
CONECT      C15    3 C13  C32  H15
CONECT      C32    3 C15  C19  BR1
CONECT      C19    3 C32  C21  C31
CONECT      C21    3 C11  C19  H21
CONECT      BR1    1 C32
CONECT      C31    4 C19  N2  H311 H312
CONECT      C17    4 C23  C27 H171 H172
CONECT      C23    4 C17  C26 H231 H232
CONECT      C26    4 C23  N2  H261 H262
CONECT      N2     3 C31  C26  C27
CONECT      C27    4 C17  N2  H271 H272
CONECT      C22    4 N3   C30 H221 H222
CONECT      N3     3 C22  C28  C34
CONECT      C28    4 N3   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C22  C29 H301 H302
CONECT      C34    4 C24  N3  H341 H342
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      HO1    1 O1
END   
HET    BZT             73
HETNAM     BZT 3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLI
HETNAM   2 BZT DIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL
FORMUL      BZT    C32 H35 Br1 N2 O2 S1

RESIDUE   BZU     44
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   C5   N16  H10
CONECT      C11    4 C12  N8  H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HN11 HN12
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   C11  S7
CONECT      N16    3 C10  C17  HN6
CONECT      O13    2 C12  C14
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HN11    1 N21
CONECT     HN12    1 N21
CONECT      H4     1 C4
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    BZU             44
HETNAM     BZU (4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-th
HETNAM   2 BZU ieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
FORMUL      BZU    C12 H21 N3 O5 S3

RESIDUE   BZX     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   O9   H8   H8A
CONECT      O9     2 C5   C8
CONECT      O10    2 C2  HO10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO10    1 O10
END   
HET    BZX             16
HETNAM     BZX 1,3-benzodioxol-5-ol
FORMUL      BZX    C7 H6 O3

RESIDUE   BZZ     19
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C1
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      NX1    3 NX2  C1  HNX1
CONECT      NX2    3 NX1 HX21 HX22
CONECT      C1     4 C3'  NX1  H11  H12
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HNX1    1 NX1
CONECT     HX21    1 NX2
CONECT     HX22    1 NX2
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    BZZ             19
HETNAM     BZZ BENZYLHYDRAZINE
FORMUL      BZZ    C7 H10 N2

RESIDUE     C     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C               35
HETNAM     C   CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C      C9 H14 N3 O8 P1

RESIDUE   C00     40
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C4   H2
CONECT      C6     3 C8   C21  C4
CONECT      C8     3 C6   C15  C10
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C15    3 C8   N19  O17
CONECT      C26    3 C28  C36  N19
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C32  C45
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C26  C34  O39
CONECT      C41    3 C46  C42  H41
CONECT      O23    1 C21
CONECT      C21    3 C6   O23  N19
CONECT      C4     3 C2   C6   H4
CONECT      N19    3 C15  C26  C21
CONECT      O17    1 C15
CONECT      C10    3 C1   C8   C13
CONECT      O39    2 C36 HO39
CONECT      C45    3 C30  C46  C44
CONECT      C46    3 C41  C45  H46
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C41  C43  H42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H41    1 C41
CONECT      H4     1 C4
CONECT     HO39    1 O39
CONECT      H46    1 C46
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      H42    1 C42
END   
HET    C00             40
HETNAM     C00 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H
HETNAM   2 C00 )-dione
FORMUL      C00    C21 H15 N1 O3

RESIDUE   C01     61
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   O36
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   C5   O8
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      O8     2 C4   N9
CONECT      N9     3 O8   C10  C11
CONECT      C10    3 C5   N9   O15
CONECT      C11    4 N9  H111 H112 H113
CONECT      O15    1 C10
CONECT      C16    4 C3   C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17 H201 H202 H203
CONECT      C26    4 C1   C27 H261 H262
CONECT      C27    4 C26  C30 H271 H272
CONECT      C30    4 C27 H301 H302 H303
CONECT      O36    2 C2   C37
CONECT      C37    4 O36  C38  C39  H37
CONECT      C38    3 C37  C40  C44
CONECT      C39    3 C37  O60  O61
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  C49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C38  C43  H44
CONECT      C49    4 C42  C50  C54  H49
CONECT      C50    4 C49 H501 H502 H503
CONECT      C54    4 C49 H541 H542 H543
CONECT      O60    1 C39
CONECT      O61    1 C39
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    C01             61
HETSYN     C01 ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
HETNAM     C01 (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2
HETNAM   2 C01 ,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
FORMUL      C01    C25 H30 N1 O5 1-

RESIDUE   C02     51
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  HN31 HN32
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  N12  N15
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C20
CONECT      C14    3 C13  N15  C17
CONECT      N15    3 C11  C14  C16
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C13  C19  H20
CONECT      N21    3 C19  S22 H21N
CONECT      S22    4 N21  C23  O29  O30
CONECT      C23    3 S22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    1 S22
CONECT      O30    1 S22
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H21N    1 N21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    C02             51
HETNAM     C02 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-Y
HETNAM   2 C02 LMETHYL)-BENZAMIDINE
FORMUL      C02    C22 H21 N5 O2 S1

RESIDUE   C03     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O19
CONECT      C10    3 C3   C11  C13
CONECT      C11    3 C10  N12  C14
CONECT      N12    3 C4   C11  C18
CONECT      C13    3 C10  N46  C49
CONECT      C14    4 C11 H141 H142 H143
CONECT      C18    4 N12  C24 H181 H182
CONECT      O19    2 C6   C20
CONECT      C20    4 O19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    3 C18  C27  C31
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  O36
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  CL1
CONECT      CL1    1 C31
CONECT      O36    2 C28  C37
CONECT      C37    4 O36  C38  C42  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C42    3 C37  O44  O45
CONECT      O44    1 C42
CONECT      O45    2 C42 HO45
CONECT      N46    2 C13  O47
CONECT      O47    2 N46  C48
CONECT      C48    3 O47  C49  C50
CONECT      C49    3 C13  C48  C53
CONECT      C50    3 C48  C51  H50
CONECT      C51    3 C50  C52  O57
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C49  C52  H53
CONECT      O57    2 C51  C58
CONECT      C58    4 O57 H581 H582 H583
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     HO45    1 O45
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
END   
HET    C03             62
HETNAM     C03 (2R)-2-(4-CHLORO-3-{[3-(6-METHOXY-1,2-BENZISOXAZOL-3-YL
HETNAM   2 C03 )-2-METHYL-6-(TRIFLUOROMETHOXY)-1H-INDOL-1-YL]METHYL}PH
HETNAM   3 C03 ENOXY)PROPANOIC ACID
FORMUL      C03    C28 H22 Cl1 F3 N2 O6

RESIDUE   C04     45
CONECT      C1     3 C2   H1   H1A
CONECT      N1     3 C4   C5   C7
CONECT      O1     1 C7
CONECT      S1     2 C13  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C6   C8   HN2
CONECT      O2     1 C8
CONECT      S2     2 C5   C15
CONECT      C3     3 C2   C4   C15
CONECT      N3     2 O3   C9
CONECT      O3     2 N3   C10
CONECT      C4     3 N1   C3   C16
CONECT      N4     2 C12  C14
CONECT      O4     2 C11  HO4
CONECT      C5     4 N1   S2   C6   H5
CONECT      N5     3 C14  HN5 HN5A
CONECT      O5     1 C11
CONECT      C6     4 N2   C5   C7   H6
CONECT      O6     2 C16  HO6
CONECT      C7     3 N1   O1   C6
CONECT      O7     1 C16
CONECT      C8     3 N2   O2   C9
CONECT      C9     3 N3   C8   C12
CONECT      C10    4 O3   C11  H10 H10A
CONECT      C11    3 O4   O5   C10
CONECT      C12    3 N4   C9   C13
CONECT      C13    3 S1   C12  H13
CONECT      C14    3 S1   N4   N5
CONECT      C15    4 S2   C3   H15 H15A
CONECT      C16    3 C4   O6   O7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    C04             45
HETSYN     C04 Cefixime
HETNAM     C04 (6R,7R)-7-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carbo
HETNAM   2 C04 xymethoxy)imino]acetyl}amino)-3-ethenyl-8-oxo-5-thia-1-
HETNAM   3 C04 azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      C04    C16 H15 N5 O7 S2

RESIDUE   C07     42
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   N
CONECT      C8     3 C7   C13  C9
CONECT      C13    4 C8   C12  H1   H2
CONECT      C12    4 C13  C11  H3   H4
CONECT      C11    4 C12  C10  H5   H6
CONECT      C10    4 C11  C9   H7   H8
CONECT      C9     3 C8   C10  C14
CONECT      C14    3 C9   C17  C15
CONECT      C17    3 C14  N3   N
CONECT      N3     2 C17  C16
CONECT      C16    3 N3   N2   H9
CONECT      N2     2 C16  C15
CONECT      C15    3 C14  N2   N1
CONECT      N1     3 C15  H10  H11
CONECT      N      3 C7   C17  C2
CONECT      C2     3 N    C3   C1
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C3   O    C5
CONECT      O      2 C4   H13
CONECT      C5     3 C4   C6   H14
CONECT      C6     3 C5   C1   H15
CONECT      C1     3 C2   C6   C
CONECT      C      4 C1   H16  H17  H18
CONECT      H1     1 C13
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C16
CONECT      H10    1 N1
CONECT      H11    1 N1
CONECT      H12    1 C3
CONECT      H13    1 O
CONECT      H14    1 C5
CONECT      H15    1 C6
CONECT      H16    1 C
CONECT      H17    1 C
CONECT      H18    1 C
END   
HET    C07             42
HETNAM     C07 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydr
HETNAM   2 C07 opyrimido[4,5-c]isoquinolin-6(5H)-one
FORMUL      C07    C18 H18 N4 O2

RESIDUE   C08     60
CONECT      C01    3 C02  C22  H01
CONECT      C02    3 C01  C03  N01
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N01
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      N01    3 C02  C05  B
CONECT      B      4 N01  F01  N02  F02
CONECT      F01    1 B
CONECT      N02    3 B    C14  C22
CONECT      C14    3 N02  C15  C20
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  O01  O02
CONECT      O01    2 C19 HO01
CONECT      O02    1 C19
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C01  N02  C21
CONECT      F02    1 B
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO01    1 O01
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    C08             60
HETSYN     C08 4,4-difluoro-5-octyl-4-bora-3a,4a-diaza-s-indacene-3-pe
HETSYN   2 C08 ntanoic acid
HETNAM     C08 difluoro(5-{2-[(5-octyl-1H-pyrrol-2-yl-kappaN)methylide
HETNAM   2 C08 ne]-2H-pyrrol-5-yl-kappaN}pentanoato)boron
FORMUL      C08    C22 H31 B1 F2 N2 O2

RESIDUE   C09     32
CONECT      N      3 C    H1   H2
CONECT      C      3 N    C4   N1
CONECT      C4     3 C    N2   C3
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   N3
CONECT      C6     4 C5   O    H4   H5
CONECT      O      2 C6   C7
CONECT      C7     4 O    C8   H6   H7
CONECT      C8     4 C7   H8   H9   H10
CONECT      N3     3 C5   C3   H3
CONECT      C3     3 C4   N3   C2
CONECT      C2     3 C3   C9   C1
CONECT      C9     3 C2   C10  H12
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C1   H15
CONECT      C1     3 C2   C12  N1
CONECT      N1     2 C    C1
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H3     1 N3
END   
HET    C09             32
HETSYN     C09 CL097
HETNAM     C09 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine
FORMUL      C09    C13 H14 N4 O1

RESIDUE   C0E     26
CONECT      OA2    2 CA1 HOA2
CONECT      CA1    3 OA2  OA1  CA2
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  OA3  CA3
CONECT      OA3    2 CA2 HOA3
CONECT      CA3    3 CA2  FA3  CA4
CONECT      FA3    1 CA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  OA4  CB1
CONECT      OA4    1 CA6
CONECT      CB1    3 CA6  CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  FB4  CB5
CONECT      FB4    1 CB4
CONECT      CB5    3 CB6  CB4  HB5
CONECT     HOA2    1 OA2
CONECT     HOA3    1 OA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
END   
HET    C0E             26
HETNAM     C0E 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-die
HETNAM   2 C0E noic acid
FORMUL      C0E    C12 H8 F2 O4

RESIDUE   C0K     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F19
CONECT      C6     3 C1   C5   F20
CONECT      C7     4 C3   P8   C12  H7
CONECT      P8     4 C7   O9   O10  O11
CONECT      O9     2 P8   HO9
CONECT      O10    1 P8
CONECT      O11    2 P8  HO11
CONECT      C12    4 C7   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  O18
CONECT      C17    4 N16  H17 H17A H17B
CONECT      O18    2 N16 HO18
CONECT      F19    1 C5
CONECT      F20    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
xxCONECT      HO9    1 O9
xxCONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO18    1 O18
END   
HET    C0K             34
HETNAM     C0K {(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4
HETNAM   2 C0K -oxobutyl}phosphonic acid
FORMUL      C0K    C11 H14 F2 N1 O5 P1

RESIDUE   C0M     62
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     3 C1   C3   C7
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N5
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C34  C30
CONECT      C34    4 N29  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 N29  C31 H301 H302
CONECT      N5     3 C25  C6   C4
CONECT      C6     4 C1   N5   H61  H62
CONECT      C4     4 N5   C3   H41  H42
CONECT      C3     3 C2   C4   S9
CONECT      S9     2 C3   C8
CONECT      C8     3 S9   C7   N12
CONECT      C7     3 C2   C8   C10
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C17  H24
CONECT      C17    3 C18  C16  C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN12    1 N12
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    C0M             62
HETNAM     C0M N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRA
HETNAM   2 C0M HYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
FORMUL      C0M    C27 H28 N4 O2 S1

RESIDUE   C0P     42
CONECT      N1     3 C2  H11N H12N
CONECT      C2     3 N1   N3   N8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CL5  C6
CONECT      CL5    1 C4
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   N8   C9
CONECT      N8     2 C2   C7
CONECT      C9     3 C7   C10  C25
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C22
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C17  C21
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 N15  C20 H211 H212
CONECT      C22    3 C11 CL23  C24
CONECT     CL23    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C9   C24 CL26
CONECT     CL26    1 C25
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 C24
END   
HET    C0P             42
HETNAM     C0P 4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHEN
HETNAM   2 C0P YL]PYRIMIDIN-2-AMINE
FORMUL      C0P    C16 H17 Cl3 N4 O2

RESIDUE   C0R     55
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O3
CONECT      C21    4 C20  O4  H211 H212
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     1 C20
CONECT      O4     2 C21  HO4
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    C0R             55
HETSYN     C0R (11-BETA)-11,21-DIHYDROXY-PREGN-4-ENE-3,20-DIONE
HETNAM     C0R CORTICOSTERONE
FORMUL      C0R    C21 H30 O4

RESIDUE   C0T     66
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 C2   C7   HN1
CONECT      O1     1 C1
CONECT      S1     2 S2   C17
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 O6   C22  H27
CONECT      O2     1 C7
CONECT      S2     2 S1   S3
CONECT      C3     3 C2   C4   C15
CONECT      O3     2 C7   C8
CONECT      S3     2 S2   C18
CONECT      C4     3 C3   C5   C16
CONECT      O4     2 C5   HO4
CONECT      C5     4 C4   O4   C6   C9
CONECT      O5     2 C15  C19
CONECT      C6     4 C1   C5   H6   H6A
CONECT      O6     2 N2   H28
CONECT      C7     3 N1   O2   O3
CONECT      O7     2 C19  C23
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      O8     2 C20  HO8
CONECT      C9     2 C5   C10
CONECT      O9     2 C21  HO9
CONECT      C10    2 C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 C3   O5   C14  H15
CONECT      C16    3 C4   C17  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S3   H18 H18A H18B
CONECT      C19    4 O5   O7   C20  H19
CONECT      C20    4 O8   C19  C21  H20
CONECT      C21    4 O9   C20  C22  H21
CONECT      C22    4 N2   C21  C23  H22
CONECT      C23    4 O7   C22  C24  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 N2
CONECT      H28    1 O6
END   
HET    C0T             66
HETSYN     C0T methyl {(1R,4Z,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)
HETSYN   2 C0T -beta-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltris
HETSYN   3 C0T ulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-die
HETSYN   4 C0T ne-2,6-diyn-10-yl}carbamate
HETNAM     C0T Calicheamicin T0
FORMUL      C0T    C24 H28 N2 O9 S3

RESIDUE   C0Y     40
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   O11
CONECT      O11    2 C10  H11
CONECT      C12    3 C7   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 N14  C18 H191 H192
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    C0Y             40
HETNAM     C0Y (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE
FORMUL      C0Y    C15 H21 N1 O3

RESIDUE   C0Z     59
CONECT      O3     1 C25
CONECT      C25    3 O3   N2   C14
CONECT      N2     3 C25  C8   C12
CONECT      C8     3 N2   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   C3
CONECT      C6     3 C7   C11  C5
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C11  C4   N1   H3
CONECT      N1     3 C3   C2   C1
CONECT      C2     4 N1  H21C H22C H23C
CONECT      C1     4 N1  H11C H12C H13C
CONECT      C14    4 C25  C13  N3   H14
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N2   C13 H121 H122
CONECT      N3     3 C14  S1   HA
CONECT      S1     4 N3   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C24    3 C15  C23  H24
CONECT      C23    3 C24  C18  C22
CONECT      C18    3 C23  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  CL1  C19
CONECT      CL1    1 C20
CONECT      C19    3 C18  C20  H19
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HA     1 N3
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    C0Z             59
HETNAM     C0Z 6-CHLORO-N-[(3S)-1-[(1S)-1-DIMETHYLAMINO-2,3-DIHYDRO-1H
HETNAM   2 C0Z -INDEN-5-YL]-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFON
HETNAM   3 C0Z AMIDE
FORMUL      C0Z    C25 H26 Cl1 N3 O3 S1

RESIDUE   C10     75
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
END   
HET    C10             75
HETNAM     C10 HEXAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      C10    C22 H46 O7

RESIDUE   C11     51
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP
CONECT      O1P    1 P
CONECT      O2P    2 P    CY1
CONECT      CY1    4 O2P  CY2 HY11 HY12
CONECT      CY2    4 CY1  CY3 HY21 HY22
CONECT      CY3    4 CY2  CY4 HY31 HY32
CONECT      CY4    4 CY3 HY41 HY42 HY43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HP     1 P
CONECT     HY11    1 CY1
CONECT     HY12    1 CY1
CONECT     HY21    1 CY2
CONECT     HY22    1 CY2
CONECT     HY31    1 CY3
CONECT     HY32    1 CY3
CONECT     HY41    1 CY4
CONECT     HY42    1 CY4
CONECT     HY43    1 CY4
END   
HET    C11             51
HETNAM     C11 UNDECYL-PHOSPHINIC ACID BUTYL ESTER
FORMUL      C11    C15 H33 O2 P1

RESIDUE   C12     40
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CG1  OG1  CA1  HB1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    C12             40
HETSYN     C12 PEPTIDE DERIVED CHROMOPHORE
HETNAM     C12 2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OX
HETNAM   2 C12 OETHYL)-1H-IMIDAZOL-5-OLATE
FORMUL      C12    C15 H18 N3 O4 1-

RESIDUE   C13     42
CONECT      OAA    1 CAS
CONECT      CLB    1 CAT
CONECT      CLC    1 CAU
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAW  HAG
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAI    3 CAT  CAU  HAI
CONECT      CAJ    3 CAT  CAV  HAJ
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  NAP  HAM HAMA
CONECT      CAN    4 CAL  NAQ  HAN HANA
CONECT      CAO    4 NAP  CAV  HAO HAOA
CONECT      NAP    3 CAM  CAO HNAP
CONECT      NAQ    3 CAN  CAS HNAQ
CONECT      NAR    3 CAS  CAW HNAR
CONECT      CAS    3 OAA  NAQ  NAR
CONECT      CAT    3 CLB  CAI  CAJ
CONECT      CAU    3 CLC  CAI  CAK
CONECT      CAV    3 CAJ  CAK  CAO
CONECT      CAW    3 CAG  CAH  NAR
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT     HNAR    1 NAR
END   
HET    C13             42
HETNAM     C13 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea
FORMUL      C13    C17 H19 Cl2 N3 O1

RESIDUE   C14     44
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    C14             44
HETNAM     C14 TETRADECANE
FORMUL      C14    C14 H30

RESIDUE   C15     60
CONECT      C1     4 C2   S1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C5     4 C6  H5C1 H5C2 H5C3
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      N1     4 C3   C1N  C2N  C16
CONECT      C1N    4 N1  HCN1 HCN2 HCN3
CONECT      C2N    4 N1  HCN4 HCN5 HCN6
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      S1     4 C1   O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1   H3S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     HCN1    1 C1N
CONECT     HCN2    1 C1N
CONECT     HCN3    1 C1N
CONECT     HCN4    1 C2N
CONECT     HCN5    1 C2N
CONECT     HCN6    1 C2N
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3S    1 O3S
END   
HET    C15             60
HETNAM     C15 N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
FORMUL      C15    C17 H38 N1 O3 S1 1+

RESIDUE   C16     30
CONECT      N41    1 C39
CONECT      C39    2 N41  C32
CONECT      C32    3 C39  C30  C34
CONECT      C30    3 C32  C28  H30
CONECT      C28    3 C30  C26  H28
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C34  C26  H36
CONECT      C26    3 C28  C36  N19
CONECT      N19    3 C26  C21  C15
CONECT      C21    3 N19  O23  C6
CONECT      O23    1 C21
CONECT      C6     3 C21  C4   C8
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C15    3 N19  O17  C8
CONECT      O17    1 C15
CONECT      C8     3 C6   C15  C10
CONECT      C10    3 C8   C13  C1
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C1     3 C2   C10  H1
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H1     1 C1
END   
HET    C16             30
HETNAM     C16 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benz
HETNAM   2 C16 onitrile
FORMUL      C16    C16 H10 N2 O2

RESIDUE   C17     33
CONECT      O2C    1 C2
CONECT      C2     3 O2C  O1   C3
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C10  C8
CONECT      C10    3 C9   C4   C5
CONECT      C4     3 C10  C4C  C3
CONECT      C4C    3 C4   O4C  H4'
CONECT      O4C    1 C4C
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O7C
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   H5
CONECT      O7C    2 C7   C7B
CONECT      C7B    4 O7C  C1B H7B1 H7B2
CONECT      C1B    3 C7B  C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  CL3  C2B
CONECT      CL3    1 C3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H4'    1 C4C
END   
HET    C17             33
HETNAM     C17 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYD
HETNAM   2 C17 E
FORMUL      C17    C17 H11 Cl1 O4

RESIDUE   C18     39
CONECT      O2C    1 C2
CONECT      C2     3 O2C  O1   C3
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C10  C8
CONECT      C10    3 C9   C4   C5
CONECT      C4     3 C10  C4C  C3
CONECT      N4C    3 C4C  C4N  H4C
CONECT      C4C    4 C4   N4C H4C1 H4C2
CONECT      C4N    4 N4C H4N1 H4N2 H4N3
CONECT      C3     3 C2   C4   H3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O7C
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   H5
CONECT      O7C    2 C7   C7B
CONECT      C7B    4 O7C  C1B H7B1 H7B2
CONECT      C1B    3 C7B  C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  CL3  C2B
CONECT      CL3    1 C3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      H3     1 C3
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H4C    1 N4C
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H4N3    1 C4N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
END   
HET    C18             39
HETNAM     C18 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHRO
HETNAM   2 C18 MEN-2-ONE
FORMUL      C18    C18 H16 Cl1 N1 O3

RESIDUE   C19     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N5   C11
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N15
CONECT      C8     3 C3   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C4   C10  H11
CONECT      N15    3 C6  HN15 HN1A
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  N18  O26
CONECT      N18    3 C17  C19  C27
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      O26    1 C17
CONECT      C27    3 N18  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  N38
CONECT      C32    3 C27  C31  H32
CONECT      C36    4 C30  C37  C41  C45
CONECT      C37    4 C36  N38  H37 H37A
CONECT      N38    3 C31  C37 HN38
CONECT      C41    4 C36  H41 H41A H41B
CONECT      C45    4 C36  H45 H45A H45B
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    C19             53
HETNAM     C19 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)
HETNAM   2 C19 -4-methylpyridin-2(1H)-one
FORMUL      C19    C24 H23 N5 O1

RESIDUE   C1A     46
CONECT      C1     4 C2   H1   H20  H21
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C8
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C5   C6
CONECT      C6     3 S1   N1   N2
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   N3   N4
CONECT      N3     2 C7   HN3
CONECT      N4     3 C7  HN41 HN42
CONECT      C8     3 C4   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    4 C11  S2  H121 H122
CONECT      S2     2 C12  C13
CONECT      C13    3 S2   N5   N6
CONECT      N5     2 C13  HN5
CONECT      N6     3 C13  C14  HN6
CONECT      C14    3 N6   N7   N8
CONECT      N7     2 C14  HN7
CONECT      N8     3 C14 HN81 HN82
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H1     1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C3
END   
HET    C1A             46
HETSYN     C1A 4-({[(E)-{[(E)-AMINO(IMINO)METHYL]AMINO}(IMINO)METHYL]S
HETSYN   2 C1A ULFANYL}METHYL)-2,5-DIMETHYLBENZYL N-[(E)-AMINO(IMINO)M
HETSYN   3 C1A ETHYL]IMIDOTHIOCARBAMATE
HETNAM     C1A (2,5-dimethylbenzene-1,4-diyl)dimethanediyl bis(N-carba
HETNAM   2 C1A mimidoylcarbamimidothioate)
FORMUL      C1A    C14 H22 N8 S2

RESIDUE   C1B     63
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C4   C8
CONECT      N4     3 C5   C8   HN4
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  CVX  C4'
CONECT      CVX    4 C3'  CWX  C6X H31'
CONECT      CWX    3 CVX  OXX  OYX
CONECT      OXX    1 CWX
CONECT      OYX    2 CWX H34'
CONECT      C6X    4 CVX  C7X H421 H422
CONECT      C7X    3 C6X  O8X  O9X
CONECT      O8X    2 C7X H44'
CONECT      O9X    1 C7X
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  O2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C51  C6B
CONECT      C51    4 C5B  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  O54  N55
CONECT      O54    1 C53
CONECT      N55    3 C53 H551 H552
CONECT      C6B    3 C1B  C5B  H6B
CONECT      O2B    2 C2B  H2B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      H2'    1 C2'
CONECT     H31'    1 CVX
CONECT     H34'    1 OYX
CONECT     H421    1 C6X
CONECT     H422    1 C6X
CONECT     H44'    1 O8X
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT     H551    1 N55
CONECT     H552    1 N55
CONECT      H6B    1 C6B
CONECT      H2B    1 O2B
END   
HET    C1B             63
HETNAM     C1B (2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-
HETNAM   2 C1B DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
FORMUL      C1B    C26 H24 N6 O7

RESIDUE   C1C     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C24
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C21
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      C21    3 C16  O22  O23
CONECT      O22    2 C21 HO22
CONECT      O23    1 C21
CONECT      C24    3 C9   O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT     HO26    1 O26
END   
HET    C1C             40
HETSYN     C1C 1-(2-carboxynaphth-1yl)-2-naphthoic acid
HETNAM     C1C 1,1'-binaphthalene-2,2'-dicarboxylic acid
FORMUL      C1C    C22 H14 O4

RESIDUE   C1D     61
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    4 C18  N20  O42 H119
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    4 C24  N28 H251 H252
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C33  C37 H330
CONECT      C33    4 C30  C34  H33 H331
CONECT      C34    4 C33  C35  H34 H341
CONECT      C2     4 C37 H2C1 H2C2 H2C3
CONECT      C35    4 C34  N6   N29 H335
CONECT      C37    4 C30  C2   N29 H337
CONECT      O42    2 C19  H42
CONECT      N6     3 C35 H6N1 H6N2
CONECT     CL43    1 C21
CONECT      N29    3 C35  C37  HN1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT     H119    1 C19
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H330    1 C30
CONECT      H33    1 C33
CONECT     H331    1 C33
CONECT      H34    1 C34
CONECT     H341    1 C34
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H335    1 C35
CONECT     H337    1 C37
CONECT      H42    1 O42
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      HN1    1 N29
END   
HET    C1D             61
HETNAM     C1D 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL
HETNAM   2 C1D )-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-
HETNAM   3 C1D 1,4-DIHYDROPYRAZIN-2-OL
FORMUL      C1D    C20 H30 Cl1 F2 N7 O1

RESIDUE   C1E     26
CONECT      OA4    1 CA6
CONECT      CA6    3 OA4  CA5  CB1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4 CLA1  CA2
CONECT     CLA1    1 CA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2 HOA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1 HOA2
CONECT      OA1    1 CA1
CONECT      CB1    3 CA6  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT     HOA3    1 OA3
CONECT     HOA2    1 OA2
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    C1E             26
HETNAM     C1E (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dieno
HETNAM   2 C1E ic acid
FORMUL      C1E    C12 H9 Cl1 O4

RESIDUE   C1F     33
CONECT      C1     3 C2   C6   C40
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     4 C3   C9  H4C1 H4C2
CONECT      C6     4 C1  H6C1 H6C2 H6C3
CONECT      O      2 C3   C40
CONECT      C7     4 C12 H7C1 H7C2 H7C3
CONECT      C9     4 C4   C70 H9C1 H9C2
CONECT      C11    4 C40  C12 H111 H112
CONECT      C40    3 C1   O    C11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C70    3 C9   O3   O4
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  H2
CONECT      O3     1 C70
CONECT      O4     2 C70  H4
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2     1 O2
CONECT      H4     1 O4
END   
HET    C1F             33
HETNAM     C1F 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC
FORMUL      C1F    C12 H16 O5

RESIDUE   C1H     45
CONECT      OAA    1 NAB
CONECT      NAB    3 OAA  OAE  ONA
CONECT      OAC    1 CAK
CONECT      OAD    1 SAO
CONECT      OAE    2 NAB  CAF
CONECT      CAF    4 OAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAC  OAJ  CAL
CONECT      CAL    3 CAK  CAM  CAU
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  SAO  CAW
CONECT      SAO    4 OAD  CAN  NAP  OAX
CONECT      NAP    3 SAO  CAQ HNAP
CONECT      CAQ    3 NAP  NAR  SAY
CONECT      NAR    2 CAQ  NAS
CONECT      NAS    2 NAR  CAZ
CONECT      OAT    1 SBA
CONECT      CAU    3 CAL  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAN  CAV  HAW
CONECT      OAX    1 SAO
CONECT      SAY    2 CAQ  CAZ
CONECT      CAZ    3 NAS  SAY  SBA
CONECT      SBA    4 OAT  CAZ  NBB  OBC
CONECT      NBB    3 SBA HNBB HNBA
CONECT      OBC    1 SBA
CONECT      ONA    1 NAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAM    1 CAM
CONECT     HNAP    1 NAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HNBB    1 NBB
CONECT     HNBA    1 NBB
END   
HET    C1H             45
HETNAM     C1H 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl
HETNAM   2 C1H )sulfamoyl]benzoate
FORMUL      C1H    C13 H15 N5 O9 S3

RESIDUE   C1L     46
CONECT      C5     3 C2   C10  H5
CONECT      C14    3 C9   C10  H14
CONECT      C2     3 C5   C1   C4
CONECT      C3     3 C1   C7   C6
CONECT      C9     3 C14  C4   C17
CONECT      C1     3 C2   C3   C18
CONECT      C4     3 C2   C9   N8
CONECT      C10    3 C5   C14  O15
CONECT      C7     3 C3   C13  N12
CONECT      C6     3 C3   N8   N11
CONECT      C20    4 C21  N19  H20 H20A
CONECT      C24    4 C23  N19  H24 H24A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      C23    4 C24  O22  H23 H23A
CONECT      C17    4 C9   H17 H17A H17B
CONECT      C13    4 C7   H13 H13A H13B
CONECT      C16    4 O15  H16 H16A H16B
CONECT      C18    4 C1   N19  H18 H18A
CONECT      N8     2 C4   C6
CONECT      N11    3 C6   N12 HN11
CONECT      N12    2 C7   N11
CONECT      N19    3 C20  C24  C18
CONECT      O22    2 C21  C23
CONECT      O15    2 C10  C16
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN11    1 N11
END   
HET    C1L             46
HETNAM     C1L 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyra
HETNAM   2 C1L zolo[3,4-b]quinoline
FORMUL      C1L    C18 H22 N4 O2

RESIDUE   C1M     17
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N8     3 C5   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    C1M             17
HETSYN     C1M INHIBITOR OF THROMBIN
HETNAM     C1M 1-(4-CHLOROPHENYL)-1H-TETRAZOLE
FORMUL      C1M    C7 H5 Cl1 N4

RESIDUE   C1N     80
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C16  C17  H12
CONECT      C13    4 C14  C15  C17  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C12  O18  N19
CONECT      C17    4 C12  C13 H171 H172
CONECT      O18    1 C16
CONECT      N19    3 C16  C20  H19
CONECT      C20    4 N19  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    3 C20  N26  O29
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28  C30  H27
CONECT      C28    4 C27  C33 H281 H282
CONECT      O29    1 C25
CONECT      C30    3 C27  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  F1  H321 H322
CONECT      C33    3 C28  C35  C39
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C33  C38  H39
CONECT      O40    2 C37  H40
CONECT      F1     1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
END   
HET    C1N             80
HETSYN     C1N CBZ-LEU-LEU-TYR-CH2F
HETNAM     C1N N-[(BENZYLOXY)CARBONYL]LEUCYL-N~1~-[3-FLUORO-1-(4-HYDRO
HETNAM   2 C1N XYBENZYL)-2-OXOPROPYL]LEUCINAMIDE
FORMUL      C1N    C30 H40 F1 N3 O6

RESIDUE   C1O      2
CONECT      CU4    1 O3
CONECT      O3     1 CU4
END   
HET    C1O              2
HETNAM     C1O CU-O LINKAGE
FORMUL      C1O    Cu1 O1

RESIDUE   C1P     76
CONECT      N1     3 C15  C2   HN1
CONECT      C15    3 N1   O16  N9
CONECT      O16    1 C15
CONECT      N9     3 C15  C14  C10
CONECT      C14    4 N9   C13 H141 H142
CONECT      C13    4 C14  O12 H131 H132
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10 H111 H112
CONECT      C10    4 N9   C11 H101 H102
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     3 C2   O4   N28
CONECT      O4     1 C3
CONECT      N28    3 C3   C19  H28
CONECT      C19    4 N28  C18  C20  H19
CONECT      C18    4 C19  C17  H18  H38
CONECT      C17    4 C18  S33  H17  H39
CONECT      S33    4 C17  O34  O35  C32
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C32    3 S33  C36  C31
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C36  C29  H37
CONECT      C29    3 C37  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C32  C30  H31
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      HN1    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 C2
CONECT      H28    1 N28
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H38    1 C18
CONECT      H39    1 C17
END   
HET    C1P             76
HETSYN     C1P K11017, bound form
HETNAM     C1P N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(pheny
HETNAM   2 C1P lsulfonyl)pentan-3-yl]-L-leucinamide
FORMUL      C1P    C28 H39 N3 O5 S1

RESIDUE   C1Q    121
CONECT      O25    1 C25
CONECT      C25    3 O25  C26  N
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  CI   H34 H34A
CONECT      CI     3 C34  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C1Q            121
HETSYN     C1Q (2S,3S,4R)-N-PHENYLDECANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C1Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C1Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C1Q ,3-dihydroxyheptadecyl}-10-phenyldecanamide
FORMUL      C1Q    C40 H71 N1 O9

RESIDUE   C1R     28
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   HN6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      O12    1 C10
CONECT      C10    3 C9   O12  H10
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    C1R             28
HETSYN     C1R 4-PIPERIDIN-4-YLBUTANAL
HETNAM     C1R 4-PIPERIDINEBUTYRATE
FORMUL      C1R    C9 H17 N1 O1

RESIDUE   C1T     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   C6   SG   H1
CONECT      C2     4 C1   C3   O9   H20
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   O11
CONECT      C7     4 C4   H7   H7A  H13
CONECT      O8     2 C5   HO8
CONECT      O9     2 C2   HO9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 C1   CB
CONECT      O10    1 C3
CONECT      O11    1 C6
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H20    1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H13    1 C7
CONECT      HXT    1 OXT
END   
HET    C1T             31
HETNAM     C1T S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-e
HETNAM   2 C1T n-1-yl]-L-cysteine
FORMUL      C1T    C10 H13 N1 O6 S1

RESIDUE   C1X     51
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   S6  H7C1 H7C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S6     2 C7   C5
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    C1X             51
HETSYN     C1X 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-DIHYDRO-
HETSYN   2 C1X THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
HETNAM     C1X (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)D
HETNAM   2 C1X IHYDRO-2H-THIOPYRAN-3(4H)-YLIDENE]-L-LYSINE
FORMUL      C1X    C16 H26 N2 O6 S1

RESIDUE   C20     92
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C9   H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C5   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  HN1
CONECT      C12    4 N11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  O21  C22  H20
CONECT      O21    2 C20  HO1
CONECT      C22    4 C20  N23 H221 H222
CONECT      N23    3 C22  C24  N31
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N31    3 N23  C32  HN3
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  N35  C36  H34
CONECT      N35    3 C34  C39  HN5
CONECT      C36    4 C34  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 N35  O40  C41
CONECT      O40    1 C39
CONECT      C41    4 C39 H411 H412 H413
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN3    1 N31
CONECT      H34    1 C34
CONECT      HN5    1 N35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    C20             92
HETSYN     C20 CGP 53820
HETNAM     C20 ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH
HETNAM   2 C20 -ACETYL
FORMUL      C20    C31 H51 N5 O5

RESIDUE   C21     12
CONECT      O8     1 C6
CONECT      C6     3 O8   O7   C4
CONECT      O7     2 C6   HO7
CONECT      C4     3 C6   S5   C3
CONECT      S5     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S5   C2   H1
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    C21             12
HETNAM     C21 THIOPHENE-2-CARBOXYLIC ACID
FORMUL      C21    C5 H4 O2 S1

RESIDUE   C22     13
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CL     1 CB
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CL   CA   HB   HBA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    C22             13
HETNAM     C22 3-chloro-L-alanine
FORMUL      C22    C3 H6 Cl1 N1 O2

RESIDUE   C23     52
CONECT      O2     1 C14
CONECT      C14    3 O2   C15  C2
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C2     3 C14  O    C1
CONECT      O      2 C2   C3
CONECT      C3     3 O    C13  C4
CONECT      C13    3 C3   C1   C7
CONECT      C1     3 C2   C13  C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C7     3 C13  C6   O1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  N   H111 H112
CONECT      N      3 C11  C10  H
CONECT      C10    4 N    C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H4     1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 N
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    C23             52
HETNAM     C23 1-[3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-yl]-3-
HETNAM   2 C23 phenylpropan-1-one
FORMUL      C23    C23 H25 N1 O3

RESIDUE   C24     66
CONECT      C2     3 N10  C3   C1
CONECT      N10    3 C2   C11 H10N
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  N16  N13
CONECT      N16    2 C12  C15
CONECT      C15    3 N16  C18  C14
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C40  C20
CONECT      C40    3 C19  O21  N22
CONECT      O21    1 C40
CONECT      N22    3 C40  C23  C29
CONECT      C23    3 N22  C24  N28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C23  C27
CONECT      C29    4 N22  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C14  H21
CONECT      C14    3 C15  C21  N13
CONECT      N13    3 C12  C14  C17
CONECT      C17    4 N13 H171 H172 H173
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   N9   N8
CONECT      N9     2 C7   HN9
CONECT      N8     3 C7  HN81 HN82
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     H10N    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    C24             66
HETNAM     C24 3-({2-[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-3-METHYL-3
HETNAM   2 C24 H-BENZOIMIDAZOLE-5-CARBONYL}-PYRIDIN-2-YL-AMINO)-PROPIO
HETNAM   3 C24 NIC ACID ETHYL ESTER
FORMUL      C24    C27 H29 N7 O3

RESIDUE   C25     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C25             35
HETNAM     C25 CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C25    C9 H14 N3 O8 P1

RESIDUE   C26     31
CONECT      O4     1 S1
CONECT      S1     4 O4   O2   O3   O1
CONECT      O2     1 S1
CONECT      O3     2 S1   H3
CONECT      O1     2 S1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C8  H7C1 H7C2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    C26             31
HETNAM     C26 (2R)-2-ETHYL-1-HEXANESULFONIC ACID
FORMUL      C26    C8 H18 O4 S1

RESIDUE   C27     51
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C26
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C26
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  N24
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    3 N21  N24  N25
CONECT      N24    2 C16  C23
CONECT      N25    3 C23 H251 H252
CONECT      C26    3 C9   C13  H26
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H26    1 C26
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    C27             51
HETNAM     C27 (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d
HETNAM   2 C27 imethyl-5,6-dihydropyrimidin-4(3H)-one
FORMUL      C27    C21 H25 N3 O2

RESIDUE   C28     58
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F22  F23  F24
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  N15  O21  O25
CONECT      N15    3 S14  C26  C30
CONECT      N16    3 C12  C18 HN16
CONECT      O17    1 C12
CONECT      C18    4 N16  C19  C20  C31
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C18  C19 H201 H202
CONECT      O21    1 S14
CONECT      F22    1 C10
CONECT      F23    1 C10
CONECT      F24    1 C10
CONECT      O25    1 S14
CONECT      C26    4 N15  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 N15  C29 H301 H302
CONECT      N32    3 C31 H321 H322
CONECT      C31    4 C18  N32 H311 H312
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN16    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    C28             58
HETNAM     C28 N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONY
HETNAM   2 C28 L)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-
HETNAM   3 C28 L-ALANINAMIDE
FORMUL      C28    C19 H26 F4 N4 O4 S1

RESIDUE   C29     25
CONECT      O14    1 C12
CONECT      C12    3 O14  O13  C7
CONECT      O13    2 C12  H1
CONECT      C7     3 C12  C3   C11
CONECT      C3     3 C7   C1   H2
CONECT      C1     3 C3   O4   C2
CONECT      O4     2 C1   C8
CONECT      C8     4 O4   C9   H3   H10
CONECT      C9     4 C8   N5   H4   H11
CONECT      N5     3 C9   C10  C2
CONECT      C10    4 N5   H5   H6   H7
CONECT      C2     3 C1   N5   C6
CONECT      C6     3 C2   C11  H8
CONECT      C11    3 C7   C6   H9
CONECT      H1     1 O13
CONECT      H2     1 C3
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C6
CONECT      H9     1 C11
CONECT      H10    1 C8
CONECT      H11    1 C9
END   
HET    C29             25
HETNAM     C29 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic ac
HETNAM   2 C29 id
FORMUL      C29    C10 H11 N1 O3

RESIDUE   C2A     17
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   HC1  HC2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL8
CONECT      C6     3 C1   C5   H6
CONECT      CL8    1 C5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    C2A             17
HETSYN     C2A INHIBITOR OF THROMBIN
HETNAM     C2A 1-(3-CHLOROPHENYL)METHANAMINE
FORMUL      C2A    C7 H8 Cl1 N1

RESIDUE   C2B     17
CONECT      N1     3 CB  HN11 HN12
CONECT      CB     4 N1   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  CL
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CL     1 CZ
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    C2B             17
HETNAM     C2B 1-(4-CHLOROPHENYL)METHANAMINE
FORMUL      C2B    C7 H8 Cl1 N1

RESIDUE   C2C      3
CONECT      CU2    1 CL
CONECT      CL     2 CU2  CU3
CONECT      CU3    1 CL
END   
HET    C2C              3
HETNAM     C2C CU-CL-CU LINKAGE
FORMUL      C2C    Cl1 Cu2

RESIDUE   C2D     62
CONECT      O1     2 C20  H1
CONECT      CL2    1 C6
CONECT      CL3    1 C17
CONECT      C4     3 C5   C6   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 CL2  C4   C8
CONECT      C7     3 C5   C9   S10
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   C12
CONECT      S10    2 C7   C11
CONECT      C11    3 S10  C12  H11
CONECT      C12    3 C9   C11  C13
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  N18 H161 H162
CONECT      C17    4 CL3  N18  C19 H117
CONECT      N18    3 C16  C17  C20
CONECT      C19    4 C17  N21  H19 H191
CONECT      C20    4 O1   N18  C22 H220
CONECT      N21    2 C19  C22
CONECT      C22    3 C20  N21  N23
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24  C27 H251 H252
CONECT      C26    4 C27  C28  H26 H261
CONECT      C27    4 C25  C26  N29 H227
CONECT      C28    4 C26  C30  H28 H281
CONECT      N29    3 C27  C31  HN1
CONECT      C30    4 C28  C31  H30 H301
CONECT      C31    4 N29  C30  H31 H311
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H117    1 C17
CONECT      H19    1 C19
CONECT     H191    1 C19
CONECT     H220    1 C20
CONECT      H23    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H261    1 C26
CONECT     H227    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT      H31    1 C31
CONECT     H311    1 C31
CONECT      HN1    1 N29
END   
HET    C2D             62
HETNAM     C2D 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMIN
HETNAM   2 C2D O}ETHYL)-3-[(2-PYRIDIN-2-YLETHYL)AMINO]-1,4-DIHYDROPYRA
HETNAM   3 C2D ZIN-2-OL
FORMUL      C2D    C22 H31 Cl2 N5 O1 S1

RESIDUE   C2E     70
CONECT      P1     4 O2P  O1P  O5'  O3A
CONECT      O2P    2 P1  HO2P
CONECT      O1P    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P11
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P11    4 O3'  O21  O11  O5A
CONECT      O21    2 P11 HO21
CONECT      O11    1 P11
CONECT      O5A    2 P11  C5A
CONECT      C5A    4 O5A  C4A H511 H512
CONECT      C4A    4 C5A  O4A  C3A  H4A
CONECT      O4A    2 C4A  C1A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 P1   C3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C1A    4 O4A  C2A  N91  H1A
CONECT      N91    3 C1A  C81  C41
CONECT      C81    3 N91  N71  H81
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C61  C41
CONECT      C61    3 C51  O61  N11
CONECT      O61    1 C61
CONECT      N11    3 C61  C21 HN11
CONECT      C21    3 N11  N21  N31
CONECT      N21    3 C21 HN24 HN23
CONECT      N31    2 C21  C41
CONECT      C41    3 N91  C51  N31
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT     HO21    1 O21
CONECT     H511    1 C5A
CONECT     H512    1 C5A
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H1A    1 C1A
CONECT      H81    1 C81
CONECT     HN11    1 N11
CONECT     HN24    1 N21
CONECT     HN23    1 N21
END   
HET    C2E             70
HETSYN     C2E c-di-GMP, Cyclic diguanosine monophosphate
HETNAM     C2E 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12
HETNAM   2 C2E -tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:
HETNAM   3 C2E 3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9
HETNAM   4 C2E -diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
FORMUL      C2E    C20 H24 N10 O14 P2

RESIDUE   C2F     58
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C15  HN1
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    C2F             58
HETNAM     C2F 5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
FORMUL      C2F    C20 H25 N7 O6

RESIDUE   C2G     51
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  HC1
CONECT      C2'    4 C1'  O2'  C3'  HC2
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  C4'  O3'  HC3
CONECT      C4'    4 C3'  O4'  C5'  HC4
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   C3G
CONECT      O1G    2 C1G  H1G
CONECT      C1G    4 O1G  C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HOG
CONECT      C3G    4 O3B  C2G H3G1 H3G2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HC1    1 C1'
CONECT      HC2    1 C2'
CONECT      HO2    1 O2'
CONECT      HC3    1 C3'
CONECT      HC4    1 C4'
CONECT      HO3    1 O3'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1G    1 O1G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT      HOG    1 O2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
END   
HET    C2G             51
HETSYN     C2G CYTIDINE 5'-DIPHOSPHOGLYCEROL
HETNAM     C2G [CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER
FORMUL      C2G    C12 H21 N3 O13 P2

RESIDUE   C2L     48
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      C7     4 C5   H71  H72  H73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    C2L             48
HETNAM     C2L 5-METHYL-3'-O-METHOXYETHYL CYTIDINE 5'-MONOPHOSPHATE
FORMUL      C2L    C13 H22 N3 O9 P1

RESIDUE   C2M     27
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N1   C4   C12
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   CL2
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C3  HN41 HN42
CONECT      C12    4 C5  H121 H122 H123
CONECT      CL1    1 C9
CONECT      CL2    1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    C2M             27
HETSYN     C2M METOPRINE, METHODICHLOROPHEN
HETNAM     C2M 5-(3,4-DICHLOROPHENYL)-6-METHYLPYRIMIDINE-2,4-DIAMINE
FORMUL      C2M    C11 H10 Cl2 N4

RESIDUE   C2N     13
CONECT      CL     1 CB
CONECT      CB     4 CL   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    C2N             13
HETSYN     C2N 3-CHLOROALANINATE
HETNAM     C2N 3-chloro-D-alanine
FORMUL      C2N    C3 H6 Cl1 N1 O2

RESIDUE   C2O      3
CONECT      CU2    1 O1
CONECT      CU3    1 O1
CONECT      O1     2 CU2  CU3
END   
HET    C2O              3
HETNAM     C2O CU-O-CU LINKAGE
FORMUL      C2O    Cu2 O1

RESIDUE   C2P     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      P      4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    C2P             35
HETNAM     C2P CYTIDINE-2'-MONOPHOSPHATE
FORMUL      C2P    C9 H14 N3 O8 P1

RESIDUE   C2R     36
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   C4   N5
CONECT      C4     3 C5   N3   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C4   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HO7    1 O7
END   
HET    C2R             36
HETSYN     C2R CAIR, 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE
HETNAM     C2R 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDA
HETNAM   2 C2R ZOLE-4-CARBOXYLIC ACID
FORMUL      C2R    C9 H14 N3 O9 P1

RESIDUE   C2S     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'2    1 C2'
END   
HET    C2S             34
HETNAM     C2S CYTIDINE-5'-DITHIOPHOSPHORATE
FORMUL      C2S    C9 H14 N3 O5 P1 S2

RESIDUE   C2U     16
CONECT      O7B    2 C7  HO7B
CONECT      C7     3 O7B  O7A  C6
CONECT      O7A    1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   O5   C4
CONECT      O5     2 C5   HO5
CONECT      C4     3 C5   CL4  C3
CONECT      CL4    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   CL2
CONECT      CL2    1 C2
CONECT     HO7B    1 O7B
CONECT      H1     1 C1
CONECT      HO5    1 O5
CONECT      H3     1 C3
END   
HET    C2U             16
HETNAM     C2U 3,5-dichloro-2-hydroxybenzoic acid
FORMUL      C2U    C7 H4 Cl2 O3

RESIDUE   C2X    178
CONECT      O6G    1 C6G
CONECT      C6G    3 O6G  C5G  N1G
CONECT      C5G    3 C6G  N7G  C4G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N1G    2 C6G  C2G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN2G HN2A
CONECT      N3G    3 C2G  C4G HN3G
CONECT      C4G    3 C5G  N3G  N9G
CONECT      N9G    3 C8G  C4G  C1E
CONECT      C1E    4 N9G  C2E  O4E  H1E
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E  C6E
CONECT      C6E    4 O2E  H6E H6EA H6EB
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E  PV
CONECT      PV     4 O3E  O2V  O1V  O5C
CONECT      O2V    2 PV  HO2V
CONECT      O1V    1 PV
CONECT      O5C    2 PV   C5C
CONECT      C5C    4 O5C  C4C  H5C H5CA
CONECT      C4C    4 C5C  C7C  C3C  H4C
CONECT      C7C    4 C4C  N1C  H7C H7CA
CONECT      N1C    3 C7C  C6C  C2C
CONECT      C6C    4 N1C  C9I  H6C H6CA
CONECT      C9I    3 C6C  C8I  C4I
CONECT      C8I    3 C9I  N7I  H8I
CONECT      N7I    3 C8I  C5I HN7I
CONECT      C5I    3 N7I  C6I  C4I
CONECT      C6I    3 C5I  N6I  N1I
CONECT      N6I    3 C6I HN6I HN6A
CONECT      N1I    2 C6I  C2I
CONECT      C2I    3 N1I  N3I  H2I
CONECT      N3I    2 C2I  C4I
CONECT      C4I    3 C9I  C5I  N3I
CONECT      C2C    4 N1C  C3C  H2C H2CA
CONECT      C3C    4 C4C  C2C  O3C  H3C
CONECT      O3C    2 C3C  PY
CONECT      PY     4 O3C  O1Y  O2Y  O5D
CONECT      O1Y    1 PY
CONECT      O2Y    2 PY  HO2Y
CONECT      O5D    2 PY   C5D
CONECT      C5D    4 O5D  C4D  H5D H5DA
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  N9N  C2D  H1D
CONECT      N9N    3 C1D  C4N  C8N
CONECT      C4N    3 N9N  N3N  C5N
CONECT      N3N    3 C4N  C2N HN3N
CONECT      C2N    3 N3N  N2N  N1N
CONECT      N2N    3 C2N HN2N HN2B
CONECT      N1N    2 C2N  C6N
CONECT      C6N    3 N1N  O6N  C5N
CONECT      O6N    1 C6N
CONECT      C5N    3 C4N  C6N  N7N
CONECT      N7N    2 C5N  C8N
CONECT      C8N    3 N9N  N7N  H8N
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  C6D
CONECT      C6D    4 O2D  H6D H6DA H6DB
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D  PZ
CONECT      O4E    2 C1E  C4E
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      C5E    4 C4E  O5E  H5E H5EA
CONECT      O5E    2 C5E  PU
CONECT      PU     4 O5E  O1U  O2U  O3U
CONECT      O1U    2 PU  HO1U
CONECT      O2U    1 PU
CONECT      O3U    2 PU   C1L
CONECT      C1L    4 O3U  C2L  H1L H1LA
CONECT      C2L    4 C1L  C3L  H2L H2LA
CONECT      C3L    4 C2L  C4L  H3L H3LA
CONECT      C4L    4 C3L  C5L  H4L H4LA
CONECT      C5L    4 C4L  C6L  H5L H5LA
CONECT      C6L    4 C5L  O6L  H6L H6LA
CONECT      O6L    2 C6L  N6L
CONECT      N6L    3 O6L  O3X HN6L
CONECT      O3X    2 N6L  PX
CONECT      PX     4 O3X  O2X  O1X  O3B
CONECT      O2X    1 PX
CONECT      O1X    2 PX  HO1X
CONECT      O3B    2 PX   C3B
CONECT      C3B    4 O3B  C4B  C2B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 C5B  PZ
CONECT      PZ     4 O3D  O5B  O2Z  O1Z
CONECT      O2Z    1 PZ
CONECT      O1Z    2 PZ  HO1Z
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  C6B
CONECT      C6B    4 O2B H6BB H6BA H6BC
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN6B HN6C
CONECT      H8G    1 C8G
CONECT     HN2G    1 N2G
CONECT     HN2A    1 N2G
CONECT     HN3G    1 N3G
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     H6EB    1 C6E
CONECT      H3E    1 C3E
xxCONECT     HO2V    1 O2V
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H4C    1 C4C
CONECT      H7C    1 C7C
CONECT     H7CA    1 C7C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H8I    1 C8I
CONECT     HN6I    1 N6I
CONECT     HN6A    1 N6I
CONECT      H2I    1 C2I
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H3C    1 C3C
xxCONECT     HO2Y    1 O2Y
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT     HN3N    1 N3N
CONECT     HN2N    1 N2N
CONECT     HN2B    1 N2N
CONECT      H8N    1 C8N
CONECT      H2D    1 C2D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     H6DB    1 C6D
CONECT      H3D    1 C3D
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H5EA    1 C5E
xxCONECT     HO1U    1 O1U
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H2L    1 C2L
CONECT     H2LA    1 C2L
CONECT      H3L    1 C3L
CONECT     H3LA    1 C3L
CONECT      H4L    1 C4L
CONECT     H4LA    1 C4L
CONECT      H5L    1 C5L
CONECT     H5LA    1 C5L
CONECT      H6L    1 C6L
CONECT     H6LA    1 C6L
CONECT     HN6L    1 N6L
xxCONECT     HO1X    1 O1X
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
xxCONECT     HO1Z    1 O1Z
CONECT      H2B    1 C2B
CONECT     H6BB    1 C6B
CONECT     H6BA    1 C6B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     HN6B    1 N6A
CONECT     HN6C    1 N6A
CONECT     HN7I    1 N7I
CONECT     H6BC    1 C6B
END   
HET    C2X            178
HETNAM     C2X 9,9'-{(2R,3R,3aR,5S,7aR,9R,10R,10aR,12S,23R,25aR,27R,28
HETNAM   2 C2X R,28aR,30S,32aR,35aR,37S,39aR)-9-(6-amino-9H-purin-9-yl
HETNAM   3 C2X )-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-
HETNAM   4 C2X 5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,3
HETNAM   5 C2X 0,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3
HETNAM   6 C2X ',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,
HETNAM   7 C2X 27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopenta
HETNAM   8 C2X triacontine-2,27-diyl}bis(2-amino-3,9-dihydro-6H-purin-
HETNAM   9 C2X 6-one)
FORMUL      C2X    C51 H72 N21 O29 P5

RESIDUE   C31     46
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC  HB'1 HB'2
CONECT      CC     4 CB'  ND' HCC1 HCC2
CONECT      ND'    3 CC  HD'1 HD'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    C31             46
HETNAM     C31 2'-O-3-AMINOPROPYL CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C31    C12 H21 N4 O8 P1

RESIDUE   C32     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C32             34
HETNAM     C32 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C32    C9 H13 Br1 N3 O7 P1

RESIDUE   C33     83
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C28    4 C2   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    C33             83
HETSYN     C33 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C33 YL-,(1A,2A,3B,5Z,7E)
HETNAM     C33 2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C33    C30 H50 O3

RESIDUE   C34     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C7   H4
CONECT      C7     4 N4  H7C1 H7C2 H7C3
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    C34             37
HETNAM     C34 N4-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C34    C10 H16 N3 O7 P1

RESIDUE   C35    106
CONECT      C37    3 C36  C32  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  CL   C34
CONECT      CL     1 C35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C37  C33  N10
CONECT      N10    3 C32  N9   C30
CONECT      N9     2 N10  C29
CONECT      C30    3 N10  C31  N11
CONECT      C31    4 C30 H311 H312 H313
CONECT      N11    2 C30  C29
CONECT      C29    3 N9   N11  C28
CONECT      C28    3 C29  O5   N8
CONECT      O5     1 C28
CONECT      N8     3 C28  C23  H8
CONECT      C23    4 N8   C24  C22  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N5  H261 H262
CONECT      N5     2 C26  C27
CONECT      C27    3 N5   N6   N7
CONECT      N6     3 C27 H6N1 H6N2
CONECT      N7     3 C27 H7N1 H7N2
CONECT      C22    3 C23  O4   N4
CONECT      O4     1 C22
CONECT      N4     3 C22  C17  H4
CONECT      C17    4 N4   C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C16    3 C17  O3   N3
CONECT      O3     1 C16
CONECT      N3     3 C16  C11  H3
CONECT      C11    4 N3   C12  C10  H11
CONECT      C12    4 C11  C15  C13  H12
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C11  O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C8   H2
CONECT      C8     4 N2   C9   C7   HA
CONECT      C9     3 C8   O1   N1
CONECT      O1     1 C9
CONECT      N1     3 C9  H1N1 H1N2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     3 C7   C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C1   HC
CONECT      C1     3 C4   F1   C2
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   HD
CONECT      C3     3 C6   C2   HB
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H8     1 N8
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
CONECT      H4     1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H2     1 N2
CONECT      HA     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H5     1 C5
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      HD     1 C2
END   
HET    C35            106
HETNAM     C35 N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-Y
HETNAM   2 C35 L]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUC
HETNAM   3 C35 YL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
FORMUL      C35    C37 H51 Cl1 F1 N11 O5

RESIDUE   C36     40
CONECT      OXT    2 C    HXT
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     4 C4   C6   F    C
CONECT      C6     4 N1   C5   H6   HC2
CONECT      F      1 C5
CONECT      C      4 OXT  C5   HC1  HC3
CONECT      HXT    1 OXT
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C6
CONECT      HC3    1 C
END   
HET    C36             40
HETNAM     C36 5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C36    C10 H17 F1 N3 O8 P1

RESIDUE   C37     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   F
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C37             34
HETNAM     C37 5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C37    C9 H13 F1 N3 O7 P1

RESIDUE   C38     34
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   I
CONECT      C6     3 N1   C5   H6
CONECT      I      1 C5
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H6     1 C6
END   
HET    C38             34
HETNAM     C38 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C38    C9 H13 I1 N3 O7 P1

RESIDUE   C39     82
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C39             82
HETNAM     C39 N-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-MET
HETNAM   2 C39 HYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)B
HETNAM   3 C39 ENZAMIDE
FORMUL      C39    C27 H47 N3 O5

RESIDUE   C3A     76
CONECT      C2     3 C1   C3   H2
CONECT      C5     3 O4   O6   N7
CONECT      C1     3 C2  H11A  H12
CONECT      C3     4 C2   O4  H31A H32A
CONECT      O4     2 C5   C3
CONECT      O6     1 C5
CONECT      C8     4 C9   N7   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      N7     3 C5   C8   HN7
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 C11  N14 H151 H152
CONECT      C16    3 C8   O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  N19  N41
CONECT      N19    2 C18  O20
CONECT      O20    2 N19  C21
CONECT      C21    3 O20  C22  N41
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C26  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  C40
CONECT      C40    4 C32  C39 H401 H402
CONECT      N41    2 C18  C21
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    C3A             76
HETNAM     C3A ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)C
HETNAM   2 C3A ARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROL
HETNAM   3 C3A IDIN-3-YLPROPYL}CARBAMATE
FORMUL      C3A    C31 H35 N5 O5

RESIDUE   C3B     34
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    C3B             34
HETSYN     C3B 1-D-glucopyranosyl-cytosine
HETNAM     C3B 4-amino-1-beta-D-glucopyranosylpyrimidin-2(1H)-one
FORMUL      C3B    C10 H15 N3 O6

RESIDUE   C3D     62
CONECT      C1     4 C2   C10  C17  H1
CONECT      C2     4 C1   C3   C11  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C1   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 C25  O23 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      C27    4 C28  N26 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      O7     2 C7   HO7
CONECT      O23    2 C20  C24
CONECT      N26    3 C25  C27  C30
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 N26  C29 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO7    1 O7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    C3D             62
HETNAM     C3D (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-
HETNAM   2 C3D 5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL
FORMUL      C3D    C28 H31 N1 O2

RESIDUE   C3F     42
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C10
CONECT      C4A    3 C4   C10  N5
CONECT      C10    3 N1   C4A  N10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N1' H3'1 H3'2
CONECT      C5'    3 N1'  O2'  O1'
CONECT      N1'    3 C3'  C5'  H1'
CONECT      O2'    2 C5'  H2'
CONECT      O1'    1 C5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H1'    1 N1'
CONECT      H2'    1 O2'
END   
HET    C3F             42
HETNAM     C3F 3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-
HETNAM   2 C3F 10-yl]propylcarbamic acid
FORMUL      C3F    C16 H17 N5 O4

RESIDUE   C3M     48
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3   C10  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C2   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  S14  H13
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C17  C25  H26
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    C3M             48
HETSYN     C3M INHIBITOR OF THROMBIN
HETNAM     C3M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-
HETNAM   2 C3M 2-SULFONAMIDE
FORMUL      C3M    C20 H22 N2 O3 S1

RESIDUE   C3O     84
CONECT      C5     3 C4   C10  C6
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   O2   H3
CONECT      C2     4 C3   C1   O28  H2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C10    3 C5   C1   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    C3O             84
HETSYN     C3O 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROP
HETSYN   2 C3O OXY-,(1A,2A,3B,5Z,7E)
HETNAM     C3O 2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      C3O    C30 H50 O4

RESIDUE   C3P     35
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C3P             35
HETNAM     C3P CYTIDINE-3'-MONOPHOSPHATE
FORMUL      C3P    C9 H14 N3 O8 P1

RESIDUE   C3Q     89
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C33
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N1
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S1
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N1     3 C14  C21  C22
CONECT      C21    4 N1   H22 H22A H22B
CONECT      C22    4 N1   H23 H23A H23B
CONECT      C23    3 N2   O3   C32
CONECT      N2     3 C23  C24 HN25
CONECT      C24    4 N2   C25  H26 H26A
CONECT      C25    4 C24  C26  H27 H27A
CONECT      C26    4 C25  C27  H28 H28A
CONECT      C27    4 C26  C28  H29 H29A
CONECT      C28    4 C27  C29  H30 H30A
CONECT      C29    4 C28  C30  H31 H31A
CONECT      C30    4 C29  C31  H32 H32A
CONECT      C31    4 C30  N3   H33 H33A
CONECT      N3     3 C31  S1  HN34
CONECT      O1     1 S1
CONECT      S1     4 C17  N3   O1   O2
CONECT      O2     1 S1
CONECT      O3     1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C21
CONECT     H22A    1 C21
CONECT     H22B    1 C21
CONECT      H23    1 C22
CONECT     H23A    1 C22
CONECT     H23B    1 C22
CONECT     HN25    1 N2
CONECT      H26    1 C24
CONECT     H26A    1 C24
CONECT      H27    1 C25
CONECT     H27A    1 C25
CONECT      H28    1 C26
CONECT     H28A    1 C26
CONECT      H29    1 C27
CONECT     H29A    1 C27
CONECT      H30    1 C28
CONECT     H30A    1 C28
CONECT      H31    1 C29
CONECT     H31A    1 C29
CONECT      H32    1 C30
CONECT     H32A    1 C30
CONECT      H33    1 C31
CONECT     H33A    1 C31
CONECT     HN34    1 N3
CONECT      C32    4 C23  C33  H39 H39A
CONECT      C33    4 C9   C32  H48  H49
CONECT      H39    1 C32
CONECT     H39A    1 C32
CONECT      H48    1 C33
CONECT      H49    1 C33
END   
HET    C3Q             89
HETNAM     C3Q N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino
HETNAM   2 C3Q )octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pr
HETNAM   3 C3Q opanamide
FORMUL      C3Q    C33 H49 N3 O3 S1

RESIDUE   C3S     78
CONECT      C65    4 C63 H651 H652 H653
CONECT      C63    4 C65  C69  C60  H63
CONECT      C69    4 C63 H691 H692 H693
CONECT      C60    4 C63  C57 H601 H602
CONECT      C57    4 C60  C54 H571 H572
CONECT      C54    4 C57  C48 H541 H542
CONECT      C48    4 C54  C50  C38  H48
CONECT      C50    4 C48 H501 H502 H503
CONECT      C38    4 C48  C35  C29  H38
CONECT      C35    4 C38  C32 H351 H352
CONECT      C29    4 C38  C26  C40  C30
CONECT      C26    4 C29  C23 H261 H262
CONECT      C40    4 C29 H401 H402 H403
CONECT      C30    4 C29  C32  C18  H30
CONECT      C32    4 C35  C30 H321 H322
CONECT      C18    4 C30  C15  C20  H18
CONECT      C15    4 C18  C13 H151 H152
CONECT      C20    4 C18  C23  C22  H20
CONECT      C23    4 C26  C20 H231 H232
CONECT      C22    4 C20  C44  C12  C1
CONECT      C44    4 C22 H441 H442 H443
CONECT      C12    3 C22  C9   C13
CONECT      C9     4 C12  C7   H91  H92
CONECT      C13    3 C15  C12  H13
CONECT      C1     4 C22  C4   H11  H12
CONECT      C4     4 C1   C7   H41  H42
CONECT      C7     4 C9   C4   O6   H7
CONECT      O6     2 C7   S1
CONECT      S1     4 O6   O3   O2   O4
CONECT      O3     2 S1   HO3
CONECT      O2     1 S1
CONECT      O4     1 S1
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H63    1 C63
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H38    1 C38
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      HO3    1 O3
END   
HET    C3S             78
HETSYN     C3S CHOLESTEROL-SULFATE
HETNAM     C3S CHOLEST-5-EN-3-YL HYDROGEN SULFATE
FORMUL      C3S    C27 H46 O4 S1

RESIDUE   C3X     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  O'   H2'
CONECT      C3'    4 C2'  O'  H3'1 H3'2
CONECT      O'     2 C2'  C3'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    C3X             28
HETNAM     C3X 2,3-EPOXYPROPYL-BETA-D-XYLOSIDE
FORMUL      C3X    C8 H14 O6

RESIDUE   C3Y     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      SG     2 CB   C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      O2     2 C2   H5
CONECT      N1     3 O3   C2   H1
CONECT      O3     2 N1   H3
CONECT      C2     4 SG   C1   O2   N1
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H1     1 N1
CONECT      H3     1 O3
CONECT      H5     1 O2
END   
HET    C3Y             24
HETNAM     C3Y S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE
FORMUL      C3Y    C5 H12 N2 O4 S1

RESIDUE   C40     76
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      C16    4 N15  C17 H161 H162
CONECT      N15    3 C13  C16  H15
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C16  C18  C19  H17
CONECT      C19    4 C17  C20 H191 H192
CONECT      N21    3 C20 H211 H212
CONECT      C20    4 C19  N21  C22  H20
CONECT      C22    4 C20  O23  C24  H22
CONECT      O23    2 C22  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      C30    4 N29  C31 H301 H302
CONECT      N29    3 C27  C30  H29
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H22    1 C22
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    C40             76
HETNAM     C40 N-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-D
HETNAM   2 C40 IMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
FORMUL      C40    C25 H43 N3 O5

RESIDUE   C41     92
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O6  H5C1 H5C2
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17  C20  H16
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N22  C23  H21
CONECT      N22    3 C21 H221 H222
CONECT      C23    4 C21  O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27  C30  H26
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    3 C26  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37 H391 H392
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H32    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    C41             92
HETNAM     C41 ALISKIREN
FORMUL      C41    C30 H53 N3 O6

RESIDUE   C42     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N    H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      N      3 C3'  HN1  HN2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    C42             35
HETNAM     C42 3'-AMINO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C42    C9 H15 N4 O6 P1

RESIDUE   C43     45
CONECT      P      4 OP3  OP2  OP1  O5'
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OC'    2 CB'  CD'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    C43             45
HETNAM     C43 2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C43    C12 H20 N3 O9 P1

RESIDUE   C44     84
CONECT      C1     3 N2   O7   C8
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C6   O82  H4
CONECT      C5     4 C3   C14 H5C1 H5C2
CONECT      C6     4 C4   N20 H6C1 H6C2
CONECT      O7     1 C1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N75
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C54  H20
CONECT      N32    3 C10  C33  H32
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      S41    4 C42  O52  O53  N75
CONECT      C42    4 S41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N75 H451 H452
CONECT      O52    1 S41
CONECT      O53    1 S41
CONECT      C54    4 N20  C56  C60  H54
CONECT      C56    4 C54  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    3 C58  C60  C67
CONECT      C60    3 C54  C59  C70
CONECT      C67    3 C59  C68  H67
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C60  C69  H70
CONECT      N75    3 C12  S41  C45
CONECT      O82    2 C4   H82
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H82    1 O82
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H32    1 N32
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H54    1 C54
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT      H68    1 C68
CONECT      H69    1 C69
END   
HET    C44             84
HETNAM     C44 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydr
HETNAM   2 C44 onaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazi
HETNAM   3 C44 nan-2-yl)-5-(ethylamino)benzamide
FORMUL      C44    C33 H42 N4 O4 S1

RESIDUE   C45     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   O    H4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      CM2    4 O   HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O      2 N4   CM2
CONECT      O3P    1 P
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    C45             38
HETNAM     C45 N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C45    C10 H16 N3 O8 P1

RESIDUE   C46     39
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   O4   H4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   H6
CONECT      CM5    4 C5   C7  HM51 HM52
CONECT      O4     2 N4   C7
CONECT      C7     4 CM5  O4  H7C1 H7C2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    C46             39
HETNAM     C46 6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTID
HETNAM   2 C46 INE)-5'-MONOPHOSPHATE
FORMUL      C46    C11 H16 N3 O8 P1

RESIDUE   C47     78
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6   C14  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N13
CONECT      N13    3 C12  C14  C15
CONECT      C14    4 C5   N13 H141 H142
CONECT      C15    3 N13  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  C19  C20  C21
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C18  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C47             78
HETNAM     C47 METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROX
HETNAM   2 C47 Y-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOL
HETNAM   3 C47 INE-3-CARBOXYLATE
FORMUL      C47    C27 H43 N3 O5

RESIDUE   C48     56
CONECT      O1     1 C9
CONECT      O2     1 C11
CONECT      O3     1 C12
CONECT      O4     1 C21
CONECT      N5     3 C12  C13  HN5
CONECT      N6     3 C21  C22  C23
CONECT      N7     3 C9   C24  HN7
CONECT      N8     2 C26  C30
CONECT      C9     3 O1   N7   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 O3   N5   C11
CONECT      C13    4 N5   C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 O4   N6   C13
CONECT      C22    4 N6  H221 H222 H223
CONECT      C23    4 N6  H231 H232 H233
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 N8   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 N8   C29  H30
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    C48             56
HETNAM     C48 N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYR
HETNAM   2 C48 IDIN-2-YL-ETHYL)-SUCCINAMIDE
FORMUL      C48    C22 H26 N4 O4

RESIDUE   C49     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   HN1
CONECT      C5     4 C4   C6   CM5  F
CONECT      C6     3 N1   C5   SG
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      F      1 C5
CONECT      SG     1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HN1    1 N4
END   
HET    C49             38
HETNAM     C49 4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSP
HETNAM   2 C49 HATE
FORMUL      C49    C10 H15 F1 N3 O7 P1 S1

RESIDUE   C4A     71
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   C13  H6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C8     3 O9   N7   O10
CONECT      O9     1 C8
CONECT      N7     3 C6   C8   HN7
CONECT      O10    2 C8   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O14    1 C13
CONECT      C15    3 N16  N38  C13
CONECT      N16    2 C15  O17
CONECT      O17    2 N16  C18
CONECT      C18    3 O17  C19  N38
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C23  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C30  C33  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C37
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C29  C32 H331 H332
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C36  H37
CONECT      N38    2 C15  C18
CONECT      C13    3 C6   O14  C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    C4A             71
HETNAM     C4A ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-Y
HETNAM   2 C4A LAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]P
HETNAM   3 C4A ENTYL}CARBAMATE
FORMUL      C4A    C28 H33 N5 O5

RESIDUE   C4B     33
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N1   N5   O6
CONECT      O6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      HN3    1 N3
CONECT      HN5    1 N5
END   
HET    C4B             33
HETNAM     C4B 1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione
FORMUL      C4B    C9 H13 N3 O8

RESIDUE   C4C     40
CONECT      C1     4 N3  H11A  H12 H13A
CONECT      N3     3 C1   C2   C3
CONECT      C2     4 N3   H21  H22  H23
CONECT      C3     4 N3   C4   H31  H32
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C12  C5
CONECT      C12    3 N1   C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N2   H16
CONECT      N2     2 C12  C16
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     3 C5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   CL1
CONECT      CL1    1 C9
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    C4C             40
HETNAM     C4C N-(4-chlorobenzyl)-N',N'-dimethyl-N-pyridin-2-ylethane-
HETNAM   2 C4C 1,2-diamine
FORMUL      C4C    C16 H20 Cl1 N3

RESIDUE   C4E     27
CONECT      N10    3 C11  C7  HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C7     3 N10  C6   C8
CONECT      C6     3 C7   N5   H6
CONECT      C8     3 C7   C9   C4
CONECT      C9     3 C8   C1   H9
CONECT      C4     3 C8   N5   N3
CONECT      N5     3 C6   C4   HN5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C9   C2   H1
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    C4E             27
HETNAM     C4E N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
FORMUL      C4E    C13 H11 N3

RESIDUE   C4F     32
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O14    2 C15  C13
CONECT      C13    3 O14  C16  C12
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C11  H18
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C18  C12  C10
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     3 C10  C1   C8
CONECT      C1     3 C9   C6   C2
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C1   N7   N5
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    C4F             32
HETNAM     C4F 3-(3-methoxybenzyl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      C4F    C15 H14 N2 O1

RESIDUE   C4H     54
CONECT      C1     3 C2   C3   C10
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C1   N4   C7
CONECT      N4     3 C3   C5   C6
CONECT      C5     4 N4   H51  H52  H53
CONECT      C6     4 N4   H61  H62  H63
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      S14    4 C11  N15  O26  O27
CONECT      N15    3 S14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  S25 H241 H242
CONECT      S25    2 C24  H25
CONECT      O26    1 S14
CONECT      O27    1 S14
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 S25
END   
HET    C4H             54
HETSYN     C4H N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHY
HETSYN   2 C4H L]-3-MERCAPTOPROPIONAMIDE
HETNAM     C4H N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUT
HETNAM   2 C4H YL]-3-SULFANYLPROPANAMIDE
FORMUL      C4H    C19 H27 N3 O3 S2

RESIDUE   C4L     28
CONECT      O1     1 C4
CONECT      C4     3 O1   O2   C3
CONECT      O2     2 C4   H1
CONECT      C3     4 C4   C2   N1   H2
CONECT      C2     4 C3   C1   H3   H4
CONECT      C1     4 C2   O3   H5   H6
CONECT      O3     2 C1   H7
CONECT      N1     3 C3   C5   H8
CONECT      C5     3 N1   O4   C6
CONECT      O4     1 C5
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   H13  H14  H15
CONECT      H1     1 O2
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O3
CONECT      H8     1 N1
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
END   
HET    C4L             28
HETNAM     C4L N-butanoyl-L-homoserine
FORMUL      C4L    C8 H15 N1 O4

RESIDUE   C4M     55
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  N20  C21  H19
CONECT      N20    3 C19 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    C4M             55
HETSYN     C4M INHIBITOR OF THROMBIN
HETNAM     C4M N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2
HETNAM   2 C4M ,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C4M    C20 H28 N2 O4 S1

RESIDUE   C4P     61
CONECT      N43    3 C40  C44  H43
CONECT      C40    3 N43  O41  N1
CONECT      O41    1 C40
CONECT      N1     3 C40  C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6  H51A H52A
CONECT      C6     4 N1   C5   H61  H62
CONECT      C44    4 N43  C45  C47  H44
CONECT      C45    3 C44  O46  N54
CONECT      O46    1 C45
CONECT      N54    3 C45  C55  H54
CONECT      C55    4 N54  C56  C58  H55
CONECT      C56    3 C55  O57  H56
CONECT      O57    1 C56
CONECT      C58    4 C55  S1  H581 H582
CONECT      S1     2 C58  C1
CONECT      C1     4 S1   C62  H11  H12
CONECT      C62    3 C1   C67  C63
CONECT      C67    3 C62  C66  H67
CONECT      C66    3 C67  C65  H66
CONECT      C65    3 C66  C64  H65
CONECT      C64    3 C65  C63  H64
CONECT      C63    3 C62  C64  H63
CONECT      C47    4 C44  C48 H471 H472
CONECT      C48    3 C47  C49  C50
CONECT      C49    3 C48  C51  H49
CONECT      C51    3 C49  C53  H51
CONECT      C53    3 C51  C52  H53
CONECT      C52    3 C53  C50  H52
CONECT      C50    3 C48  C52  H50
CONECT      H43    1 N43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H51A    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H44    1 C44
CONECT      H54    1 N54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H67    1 C67
CONECT      H66    1 C66
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H49    1 C49
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H50    1 C50
END   
HET    C4P             61
HETSYN     C4P MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FOR
HETSYN   2 C4P MYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
HETNAM     C4P N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-
HETNAM   2 C4P 4-YLCARBONYL)-L-PHENYLALANINAMIDE
FORMUL      C4P    C24 H29 N3 O4 S1

RESIDUE   C4Q     50
CONECT      C2     3 C3   N5   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM   C10
CONECT      C5     3 C6   C10  H5
CONECT      N5     2 C2   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N5   C8   C10
CONECT      CM     4 C4   N1'  HM   HMA
CONECT      C1'    4 N1'  C2'  H1' H1'A
CONECT      N1'    3 CM   C1'  C8'
CONECT      C10    3 C4   C5   C9
CONECT      C2'    4 C1'  N2'  H2' H2'A
CONECT      N2'    3 C2'  C3' HN2'
CONECT      C3'    4 N2'  C4'  H3' H3'A
CONECT      N3'    3 C4'  C5' HN3'
CONECT      C4'    4 C3'  N3'  H4' H4'A
CONECT      N4'    3 C6'  C7' HN4'
CONECT      C5'    4 N3'  C6'  H5' H5'A
CONECT      C6'    4 N4'  C5'  H6' H6'A
CONECT      C7'    4 N4'  C8'  H7' H7'A
CONECT      C8'    4 N1'  C7'  H8' H8'A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H3'A    1 C3'
CONECT     H4'A    1 C4'
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT     HN2'    1 N2'
CONECT     HN3'    1 N3'
CONECT     HN4'    1 N4'
END   
HET    C4Q             50
HETNAM     C4Q 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
FORMUL      C4Q    C18 H27 N5

RESIDUE   C4R     29
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     4 CB   C15  RH   HSG
CONECT      C15    4 SG   C13  C10  H15
CONECT      C13    4 C15  C12  C16  H13
CONECT      C12    3 C13  C11  RH
CONECT      C11    3 C12  C10  RH
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C10  H17 H17A
CONECT      C10    4 C15  C11  C17  H10
CONECT      RH     3 SG   C12  C11
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H10    1 C10
CONECT      HSG    1 SG
END   
HET    C4R             29
HETSYN     C4R (bicyclo [2.2.1] hepta-2-ene)-cystein rhodium
HETNAM     C4R (R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)pr
HETNAM   2 C4R opanoic acid rhodium
FORMUL      C4R    C10 H14 N1 O2 Rh1 S1 1+

RESIDUE   C4S     34
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H1N4 H2N4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  S4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    C4S             34
HETNAM     C4S 2'-deoxy-4'-thiocytidine 5'-(dihydrogen phosphate)
FORMUL      C4S    C9 H14 N3 O6 P1 S1

RESIDUE   C4X     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O'   H3'
CONECT      C4'    4 C3'  O'  H4'1 H4'2
CONECT      O'     2 C3'  C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    C4X             31
HETNAM     C4X 3,4-EPOXYBUTYL-BETA-D-XYLOSIDE
FORMUL      C4X    C9 H16 O6

RESIDUE   C50     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     3 C4   C6   O9
CONECT      C6     4 N1   N5   C22  C23
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   HN8 HN8A
CONECT      O9     2 N5   C10
CONECT      C10    4 O9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16 CL20
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     CL20    1 C15
CONECT     CL21    1 C16
CONECT      C22    4 C6   H22 H22A H22B
CONECT      C23    4 C6   H23 H23A H23B
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    C50             42
HETNAM     C50 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dih
HETNAM   2 C50 ydro-1,3,5-triazine-2,4-diamine
FORMUL      C50    C14 H19 Cl2 N5 O2

RESIDUE   C52     44
CONECT      C8     3 C3   C7   H8
CONECT      C3     3 C8   C4   C2
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C1
CONECT      C1     3 N2   N3   N1
CONECT      N3     3 C1   HN3 HN3A
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   C5
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   C9
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C9   O1   N4
CONECT      O1     1 C10
CONECT      C13    3 C9   C14  C12
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N4   H11
CONECT      N4     3 C10  C11  C15
CONECT      C15    3 N4   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C21    4 C17  F2   F3   F1
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      F1     1 C21
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    C52             44
HETNAM     C52 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluorometh
HETNAM   2 C52 yl)phenyl]pyridin-2(1H)-one
FORMUL      C52    C21 H15 F3 N4 O1

RESIDUE   C53     21
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C5   C1
CONECT      C1     3 C2   N1   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C8     3 C7   O1   N2
CONECT      O1     1 C8
CONECT      N2     3 C8   C9   H2N
CONECT      C9     3 S1   N2   N3
CONECT      N3     2 C9  H3N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H3N1    1 N3
CONECT      H2N    1 N2
END   
HET    C53             21
HETNAM     C53 2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOL
HETNAM   2 C53 IDIN-4-ONE
FORMUL      C53    C9 H7 N3 O1 S1

RESIDUE   C54     16
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   CN   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CN   HD2
CONECT      CN     3 CA   CD   HN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HN     1 CN
END   
HET    C54             16
HETNAM     C54 (1R)-cyclopent-2-ene-1-carboxylic acid
FORMUL      C54    C6 H8 O2

RESIDUE   C56     51
CONECT      O16    1 C15
CONECT      C15    3 O16  C2   N17
CONECT      C2     3 C15  C3   C1
CONECT      C3     3 C2   O13  C4
CONECT      O13    2 C3   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N10  C6
CONECT      N10    3 C5   C12  C11
CONECT      C12    4 N10 H121 H122 H123
CONECT      C11    4 N10 H111 H112 H113
CONECT      C6     3 C5   N7   C1
CONECT      N7     3 C6   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C05 H181 H182
CONECT      C05    4 C18  C06  N09  H05
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C05  C08  C10
CONECT      C10    4 N09  C13 H101 H102
CONECT      C13    4 C10 H131 H132 H133
CONECT      H17    1 N17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H05    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    C56             51
HETNAM     C56 4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHY
HETNAM   2 C56 L}-2-METHOXY-5-NITROBENZAMIDE
FORMUL      C56    C17 H26 N4 O4

RESIDUE   C57     51
CONECT      O16    1 C15
CONECT      C15    3 O16  C2   N17
CONECT      C2     3 C15  C3   C1
CONECT      C3     3 C2   O13  C4
CONECT      O13    2 C3   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N10  C6
CONECT      N10    3 C5   C12  C11
CONECT      C12    4 N10 H121 H122 H123
CONECT      C11    4 N10 H111 H112 H113
CONECT      C6     3 C5   N7   C1
CONECT      N7     3 C6   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      C1     3 C2   C6   H1
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C05 H181 H182
CONECT      C07    4 C06  C08 H071 H072
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    4 C18  C06  N09  H05
CONECT      N09    3 C05  C10  C08
CONECT      C10    4 N09  C13 H101 H102
CONECT      C08    4 C07  N09 H081 H082
CONECT      C13    4 C10 H131 H132 H133
CONECT      H1     1 C1
CONECT      H17    1 N17
CONECT      H4     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    C57             51
HETNAM     C57 4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHY
HETNAM   2 C57 L}-2-METHOXY-5-NITROBENZAMIDE
FORMUL      C57    C17 H26 N4 O4

RESIDUE   C58     55
CONECT      C      4 N    C1   C17  H
CONECT      N      3 C    HN   HNA
CONECT      S      2 C4   C7
CONECT      C1     4 C    N1   H1   H1A
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   C12
CONECT      N3     2 C3   C4
CONECT      C4     3 S    N3   C5
CONECT      N4     2 C14  C15
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 S    C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C6   C10  H11 H11A
CONECT      C12    3 C3   C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N4   C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      C17    4 C    C18  H17 H17A
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    C58             55
HETNAM     C58 (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro
HETNAM   2 C58 [1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
FORMUL      C58    C24 H25 N5 S1

RESIDUE   C5A     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5A             23
HETSYN     C5A 1S,3S-ACPD
HETNAM     C5A (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid
FORMUL      C5A    C7 H11 N1 O4

RESIDUE   C5B     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB1  CB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB1    4 CA   CD  HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG2    4 CB2  CD  HG21 HG22
CONECT      CD     4 CB1  CG2  CE   HD
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE  HOZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HOXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HD     1 CD
CONECT     HOZ2    1 OZ2
END   
HET    C5B             23
HETSYN     C5B 1S,3R-ACPD
HETNAM     C5B (1S,3R)-1-AMINOCYCLOPENTANE-1,3-DICARBOXYLIC ACID
FORMUL      C5B    C7 H11 N1 O4

RESIDUE   C5C     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C1   C4   H51  H52
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HXT    1 OXT
END   
HET    C5C             28
HETNAM     C5C S-CYCLOPENTYL THIOCYSTEINE
FORMUL      C5C    C8 H15 N1 O2 S2

RESIDUE   C5D     65
CONECT      C20    4 C22  C17  H20 H20A
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25  F11  F19  F21
CONECT      C26    4 C25  F28  F29  F30
CONECT      O3     2 C25  HO3
CONECT      F11    1 C27
CONECT      F19    1 C27
CONECT      F21    1 C27
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      F30    1 C26
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  H8
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C12    4 C13  H12 H12A H12B
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C20  C13  C16  C9
CONECT      C18    4 C13  H18 H18A H18B
CONECT      O1     2 C1   HO1
CONECT      C9     4 C17  H9   H9A  H9B
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    C5D             65
HETNAM     C5D (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-tri
HETNAM   2 C5D fluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclo
HETNAM   3 C5D pentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
FORMUL      C5D    C24 H32 F6 O3

RESIDUE   C5E     28
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    C5   C4
CONECT      C5     4 N    C6  H51C H52C
CONECT      C6     4 C5   C10  C7   H6
CONECT      C10    4 C6   N1  H101 H102
CONECT      N1     3 C10  C9   HA
CONECT      C9     4 N1   C8  H91C H92C
CONECT      C8     4 C9   C7   C4   H8
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C4     3 N    C8   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C    C2   H1
CONECT      H1     1 C1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HA     1 N1
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    C5E             28
HETSYN     C5E CYTISINE
HETNAM     C5E (1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-
HETNAM   2 C5E A][1,5]DIAZOCIN-8-ONE
FORMUL      C5E    C11 H14 N2 O1

RESIDUE   C5G     61
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO'2
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D  H3T
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HOD
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO'6
CONECT      O5'    2 C1'  C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO'2    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H3T    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HOD    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO'6    1 O6'
END   
HET    C5G             61
HETNAM     C5G [CYTIDINE-5'-PHOSPHATE]-BETA-GLUCOSYL-PHOSPHORIC ACID E
HETNAM   2 C5G STER
FORMUL      C5G    C15 H25 N3 O16 P2

RESIDUE   C5I     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C5   HN3
CONECT      C5     3 N3   C6   N10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   N11
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C5   C9
CONECT      N11    2 C8   N12
CONECT      N12    2 N11  N13
CONECT      N13    3 C7   N12  C14
CONECT      C14    4 N13  C16  C20  H14
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 C14  N19  H20 H20A
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    2 C23  N25
CONECT      N25    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    C5I             38
HETNAM     C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]py
HETNAM   2 C5I ridin-1(6H)-yl)piperidin-1-yl]propanenitrile
FORMUL      C5I    C15 H15 N7 O1

RESIDUE   C5L     48
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      CA'    4 O2'  CB' HCA1 HCA2
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H5''    1 C5'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HCA1    1 CA'
CONECT     HCA2    1 CA'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    C5L             48
HETNAM     C5L 2'-O-(2-methoxyethyl)-5-methylcytidine 5'-(dihydrogen p
HETNAM   2 C5L hosphate)
FORMUL      C5L    C13 H22 N3 O9 P1

RESIDUE   C5M     68
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   C8   S12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    3 C3   C8   C11
CONECT      C11    4 C10 H111 H112 H113
CONECT      S12    4 C7   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  C20  N27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C19  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32 CL34  C35
CONECT     CL34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
END   
HET    C5M             68
HETNAM     C5M N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYL
HETNAM   2 C5M BUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
FORMUL      C5M    C27 H33 Cl1 N2 O4 S1

RESIDUE   C5P     35
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    C5P             35
HETNAM     C5P CYTIDINE-5'-MONOPHOSPHATE
FORMUL      C5P    C9 H14 N3 O8 P1

RESIDUE   C5X     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5'  O'   H4'
CONECT      C5'    4 C4'  O'  H5'1 H5'2
CONECT      O'     2 C4'  C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
END   
HET    C5X             34
HETNAM     C5X 4,5-EPOXYPENTYL-BETA-D-XYLOSIDE
FORMUL      C5X    C10 H18 O6

RESIDUE   C60    114
CONECT      CS1    4 CS2  CS3  CS4  SS
CONECT      CS2    4 CS1 HS21 HS22 HS23
CONECT      CS3    4 CS1 HS31 HS32 HS33
CONECT      CS4    4 CS1 HS41 HS42 HS43
CONECT      SS     4 CS1  OS1  OS2  CNF
CONECT      OS1    1 SS
CONECT      OS2    1 SS
CONECT      CNF    4 SS   CAF HNF1 HNF2
CONECT      CAF    4 CNF  CBF  CF   HAF
CONECT      CBF    4 CAF  C1F HBF1 HBF2
CONECT      C1F    3 CBF  C2F  C6F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C1F  C5F  H6F
CONECT      CF     3 CAF  OF   NH
CONECT      OF     1 CF
CONECT      NH     3 CF   CAH  HNH
CONECT      CAH    4 NH   CBH  CH   HAH
CONECT      CBH    4 CAH  C1H HBH1 HBH2
CONECT      C1H    3 CBH  N1H  C2H
CONECT      N1H    3 C1H  C3H HNH1
CONECT      C2H    3 C1H  N2H  H2H
CONECT      N2H    2 C2H  C3H
CONECT      C3H    3 N1H  N2H  H3H
CONECT      CH     3 CAH  OH   NC
CONECT      OH     1 CH
CONECT      NC     3 CH   CAC  HNC
CONECT      CAC    4 NC   CBC  CC   HAC
CONECT      CBC    4 CAC  C1C HBC1 HBC2
CONECT      C1C    4 CBC  C2C  C6C  H1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C1C  C5C H6C1 H6C2
CONECT      CC     4 CAC  OC   CNV  H62
CONECT      OC     2 CC   H63
CONECT      CNV    4 CC   CAV HNV1 HNV2
CONECT      CAV    4 CNV  CBV  CV   HAV
CONECT      CBV    4 CAV  C1V  C2V  HBV
CONECT      C1V    4 CBV H1V1 H1V2 H1V3
CONECT      C2V    4 CBV H2V1 H2V2 H2V3
CONECT      CV     3 CAV  OV   NT
CONECT      OV     1 CV
CONECT      NT     3 CV   C1T  HNT
CONECT      C1T    4 NT   C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T  C4T H3T1 H3T2
CONECT      C4T    4 C3T H4T1 H4T2 H4T3
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS23    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HS41    1 CS4
CONECT     HS42    1 CS4
CONECT     HS43    1 CS4
CONECT     HNF1    1 CNF
CONECT     HNF2    1 CNF
CONECT      HAF    1 CAF
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT      H6F    1 C6F
CONECT      HNH    1 NH
CONECT      HAH    1 CAH
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HNH1    1 N1H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT      HNC    1 NC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H1C    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HNV1    1 CNV
CONECT     HNV2    1 CNV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     H1V1    1 C1V
CONECT     H1V2    1 C1V
CONECT     H1V3    1 C1V
CONECT     H2V1    1 C2V
CONECT     H2V2    1 C2V
CONECT     H2V3    1 C2V
CONECT      HNT    1 NT
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H4T3    1 C4T
CONECT      H62    1 CC
CONECT      H63    1 OC
END   
HET    C60            114
HETNAM     C60 [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL
HETNAM   2 C60 ]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROX
HETNAM   3 C60 Y-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
FORMUL      C60    C39 H63 N5 O6 S1

RESIDUE   C61     82
CONECT      C2     4 O3  H2C1 H2C2 H2C3
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C11
CONECT      O8     2 C9   C12
CONECT      C9     4 O8  H9C1 H9C2 H9C3
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 O7   C10  C12
CONECT      C12    3 O8   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C21  N23  C24  H22
CONECT      N23    3 C22 H231 H232
CONECT      C24    4 C22  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    C61             82
HETNAM     C61 (2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-
HETNAM   2 C61 (3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
FORMUL      C61    C27 H48 N2 O5

RESIDUE   C62     33
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7  H6C1
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N2   O5
CONECT      N2     3 C9   C8   HA
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      O5     1 C9
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H6C1    1 C6
CONECT      HA     1 N2
END   
HET    C62             33
HETNAM     C62 4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]F
HETNAM   2 C62 URAN-2-YL}BENZENESULFONAMIDE
FORMUL      C62    C14 H10 N2 O5 S2

RESIDUE   C64     38
CONECT      O      1 C13
CONECT      S      2 C7   C8
CONECT      BR     1 C18
CONECT      C1     3 C3   C10  H1
CONECT      N1     3 C6   C10  C17
CONECT      C2     3 C4   C5   H2
CONECT      N2     2 C8   C15
CONECT      C3     3 C1   C14  H3
CONECT      N3     2 C6   C11
CONECT      C4     3 C2   N4   C12
CONECT      N4     3 C4   C13  HN4
CONECT      C5     3 C2   C18  H5
CONECT      C6     3 N1   N3   C8
CONECT      C7     3 S    C15  H7
CONECT      C8     3 S    N2   C6
CONECT      C9     3 C11  C14  H9
CONECT      C10    3 C1   N1   C11
CONECT      C11    3 N3   C9   C10
CONECT      C12    3 C4   C16  H12
CONECT      C13    3 O    N4   C17
CONECT      C14    3 C3   C9   H14
CONECT      C15    3 N2   C7   H15
CONECT      C16    3 C12  C18  H16
CONECT      C17    4 N1   C13  H17 H17A
CONECT      C18    3 BR   C5   C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    C64             38
HETNAM     C64 N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidaz
HETNAM   2 C64 ol-1-yl]acetamide
FORMUL      C64    C18 H13 Br1 N4 O1 S1

RESIDUE   C66     48
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    C66             48
HETNAM     C66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      C66    C14 H24 N6 O4

RESIDUE   C69     39
CONECT      CAB    4 OAA  H1   H2   H3
CONECT      OAA    2 CAB  CAD
CONECT      CAD    3 OAA  CAC  CAE
CONECT      CAC    3 CAD  CAN  H4
CONECT      CAN    3 CAC  OAM  CAO
CONECT      OAM    2 CAN  CAL
CONECT      CAL    4 OAM  H5   H6   H7
CONECT      CAO    3 CAN  CAP  H8
CONECT      CAP    3 CAO  CAE  H9
CONECT      CAE    3 CAD  CAP  NAF
CONECT      NAF    3 CAE  CAQ  CAG
CONECT      CAQ    3 NAF  OAW  CAR
CONECT      OAW    1 CAQ
CONECT      CAR    4 CAQ  SAS  H10  H11
CONECT      SAS    2 CAR  CAG
CONECT      CAG    4 NAF  SAS  CAH  H12
CONECT      CAH    3 CAG  CAI  CAT
CONECT      CAI    3 CAH  CAJ  H13
CONECT      CAJ    3 CAI  BRA  CAV
CONECT      BRA    1 CAJ
CONECT      CAV    3 CAJ  CAU  H14
CONECT      CAU    3 CAV  CAT  H15
CONECT      CAT    3 CAH  CAU  H16
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAC
CONECT      H5     1 CAL
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAO
CONECT      H9     1 CAP
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAG
CONECT      H13    1 CAI
CONECT      H14    1 CAV
CONECT      H15    1 CAU
CONECT      H16    1 CAT
END   
HET    C69             39
HETNAM     C69 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thia
HETNAM   2 C69 zolidin-4-one
FORMUL      C69    C17 H16 Br1 N1 O3 S1

RESIDUE   C6A     74
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   F7
CONECT      F7     1 C6
CONECT      F8     1 C4
CONECT      C9     4 C2   C10  H9   H9A
CONECT      C10    4 C9   C11  N33  H10
CONECT      C11    4 C10  C12  O32  H11
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  O17  C23
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  C29  H18
CONECT      C19    4 C14  C18  H19 H19A
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      C29    4 C18  C30  C31  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C29  C30  H31 H31A
CONECT      O32    2 C11 HO32
CONECT      N33    3 C10  C34 HN33
CONECT      C34    3 N33  C35  O36
CONECT      C35    4 C34  H35 H35A H35B
CONECT      O36    1 C34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO32    1 O32
CONECT     HN33    1 N33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    C6A             74
HETNAM     C6A N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpro
HETNAM   2 C6A pyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluoro
HETNAM   3 C6A phenyl)-3-hydroxybutan-2-yl]acetamide
FORMUL      C6A    C29 H38 F2 N2 O3

RESIDUE   C6B     35
CONECT      O1P    2 P   HO1P
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    C6B             35
HETNAM     C6B [(2S,3S,4R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydro
HETNAM   2 C6B xy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
FORMUL      C6B    C9 H14 N3 O8 P1

RESIDUE   C6C     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HXT    1 OXT
END   
HET    C6C             31
HETNAM     C6C S-CYCLOHEXYL THIOCYSTEINE
FORMUL      C6C    C9 H17 N1 O2 S2

RESIDUE   C6G     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   CH3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      3 O    O7   CH3
CONECT      O      1 C
CONECT      O7     2 C    HO7
CONECT      CH3    4 O6   C    H31  H32
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HO7    1 O7
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    C6G             43
HETNAM     C6G 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-eryt
HETNAM   2 C6G hro-pentofuranosyl)-9H-purin-2-amine
FORMUL      C6G    C12 H16 N5 O9 P1

RESIDUE   C6L     34
CONECT      O4     1 C5
CONECT      C5     3 O4   C6   N1
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C4   C2   H3
CONECT      C4     3 C3   O2   O1
CONECT      O2     1 C4
CONECT      O1     2 C4   HO1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   O3   H1   H1A
CONECT      O3     2 C1   HO3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO3    1 O3
END   
HET    C6L             34
HETNAM     C6L N-hexanoyl-L-homoserine
FORMUL      C6L    C10 H19 N1 O4

RESIDUE   C6P     39
CONECT      N      3 C4A  CA   HN
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      P      4 OP3  OP1  OP2  OP4
CONECT      OP3    2 P   HOP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP4    2 P    C5M
CONECT      C5M    4 OP4  C5  H5M1 H5M2
CONECT      C5     3 C5M  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      CA     4 N    C    CB   HA
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      HN     1 N
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
END   
HET    C6P             39
HETSYN     C6P 4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-M
HETSYN   2 C6P ETHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
HETNAM     C6P N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 C6P 4-YL}METHYL)-L-CYSTEINE
FORMUL      C6P    C11 H17 N2 O7 P1 S1

RESIDUE   C6Q    109
CONECT      N      3 C25  C17  HN
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      O25    1 C25
CONECT      C25    3 N    O25  C26
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  CI   H30 H30A
CONECT      CI     3 C30  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C6Q            109
HETSYN     C6Q (2S,3S,4R)-N-PHENYLHEXANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C6Q L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C6Q N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C6Q ,3-dihydroxyheptadecyl}-6-phenylhexanamide
FORMUL      C6Q    C36 H63 N1 O9

RESIDUE   C6W     44
CONECT      C2     4 N   H21C H22C H23C
CONECT      C3     4 N   H31C H32C H33C
CONECT      C1     4 N   H11C H12C H13C
CONECT      C4     4 C5   N   H41C H42C
CONECT      C5     4 C4   O1  H51C H52C
CONECT      C10    3 C9   C11  H10
CONECT      CAI    3 C13  C9   HAI
CONECT      C13    3 CAI  C12  H13
CONECT      C6     4 C7   O2  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C9     3 C10  CAI  C8
CONECT      O3     1 P
CONECT      P      4 O3   O4   O1   O2
CONECT      O4     1 P
CONECT      O1     2 C5   P
CONECT      N      4 C2   C3   C1   C4
CONECT      O2     2 C6   P
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HAI    1 CAI
CONECT      H13    1 C13
END   
HET    C6W             44
HETNAM     C6W 3-Cyclohexyl-1-Propylphosphocholine
FORMUL      C6W    C14 H24 N1 O4 P1

RESIDUE   C70     44
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  S03  C11
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C06
CONECT      C05    3 C01  C04  C09
CONECT      C06    3 C04  N07  C12
CONECT      N07    2 C06  N08
CONECT      N08    2 N07  C09
CONECT      C09    3 C05  N08  N10
CONECT      N10    3 C09  C13 HN10
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     CL24    1 C21
CONECT      N25    3 C12 HN25 HN2A
CONECT      O26    1 C12
CONECT      H01    1 C01
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    C70             44
HETNAM     C70 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2
HETNAM   2 C70 ,3-d]pyridazine-7-carboxamide
FORMUL      C70    C18 H18 Cl1 N5 O1 S1

RESIDUE   C71     70
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C5     3 C6   N4   N7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C1     4 C2   C27  C30  C31
CONECT      C3     4 C2   N4   C12  H3
CONECT      C9     3 S8   C22  C26
CONECT      N4     3 C5   C3   HN4
CONECT      N7     2 C5   S8
CONECT      S8     4 C9   N7   O10  O11
CONECT      O10    1 S8
CONECT      O11    1 S8
CONECT      C12    3 C3   N13  O14
CONECT      N13    3 C12  C15 HN13
CONECT      O14    1 C12
CONECT      C15    4 N13  C17  C21  C16
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  S19 H181 H182
CONECT      S19    4 C18  C20  O32  O33
CONECT      C20    4 S19  C21 H201 H202
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C9   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C9   C25  H26
CONECT      C27    4 C1   C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C1   C29 H301 H302
CONECT      C31    4 C1  H311 H312 H313
CONECT      O32    1 S19
CONECT      O33    1 S19
CONECT      N34    3 C16 H341 H342
CONECT      C16    4 C15  N34 H161 H162
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN13    1 N13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 N34
CONECT     H342    1 N34
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    C71             70
HETNAM     C71 N-[4-(AMINOMETHYL)-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4
HETNAM   2 C71 -YL]-3-(1-METHYLCYCLOPENTYL)-N~2~-[(1E)-N-(PHENYLSULFON
HETNAM   3 C71 YL)ETHANIMIDOYL]-L-ALANINAMIDE
FORMUL      C71    C23 H36 N4 O5 S2

RESIDUE   C72     45
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  S03  C11
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C06
CONECT      C05    3 C01  C04  C09
CONECT      C06    3 C04  C07  C12
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 C05  N08  N10
CONECT      N10    3 C09  C13 HN10
CONECT      C11    3 C02  C19  C23
CONECT      C12    3 C06  N25  O26
CONECT      C13    4 N10  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22 CL24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     CL24    1 C21
CONECT      N25    3 C12 HN25 HN2A
CONECT      O26    1 C12
CONECT      H01    1 C01
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    C72             45
HETNAM     C72 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3
HETNAM   2 C72 ,2-c]pyridine-7-carboxamide
FORMUL      C72    C19 H19 Cl1 N4 O1 S1

RESIDUE   C73     44
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  N06
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 S01  C04  C19
CONECT      N06    3 C02  C07 HN06
CONECT      C07    3 N06  N08  O09
CONECT      N08    3 C07 HN08 HN0A
CONECT      O09    1 C07
CONECT      C10    3 C03  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C18  H13
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C05  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     CL25    1 C22
CONECT      H04    1 C04
CONECT     HN06    1 N06
CONECT     HN08    1 N08
CONECT     HN0A    1 N08
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    C73             44
HETNAM     C73 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin
HETNAM   2 C73 -3-yl]thiophene-3-carboxamide
FORMUL      C73    C17 H19 Cl1 N4 O2 S1

RESIDUE   C75     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2   C61  H6
CONECT      C61    4 N6  H611 H612 H613
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   HA
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9   H3N
CONECT      N2     3 C9   C8   H2N
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H6     1 N6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HA     1 C6
CONECT      H3N    1 N3
CONECT      H2N    1 N2
END   
HET    C75             37
HETNAM     C75 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C75 YL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE
FORMUL      C75    C15 H13 N3 O4 S2

RESIDUE   C77     74
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBI
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      OAD    1 CAZ
CONECT      CAG    3 CBA  NBJ  HAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAK  HAI HAIA
CONECT      CAJ    4 CAH  CAL  HAJ HAJA
CONECT      CAK    4 CAI  CBA  HAK HAKA
CONECT      CAL    4 CAJ  CBF  HAL HALA
CONECT      CAM    4 SAY  CBM  HAM HAMA
CONECT      CAN    4 CBE  NBJ  HAN HANA
CONECT      NAR    2 NAS  CBA
CONECT      NAS    2 NAR  NBJ
CONECT      NAT    3 CAZ  CBM HNAT
CONECT      NAU    3 CAZ  CBN HNAU
CONECT      OAV    2 CBE  CBI
CONECT      OAW    2 CBG  CBL
CONECT      OAX    2 CBH  CBL
CONECT      SAY    2 CAM  CBF
CONECT      CAZ    3 OAD  NAT  NAU
CONECT      CBA    3 CAG  CAK  NAR
CONECT      CBE    4 CAN  OAV  CBG  HBE
CONECT      CBF    4 CAL  SAY  CBN  HBF
CONECT      CBG    4 OAW  CBE  CBH  HBG
CONECT      CBH    4 OAX  CBG  CBI  HBH
CONECT      CBI    4 N9   OAV  CBH  HBI
CONECT      NBJ    3 CAG  CAN  NAS
CONECT      CBL    4 CAA  CAB  OAW  OAX
CONECT      CBM    4 CAM  NAT  CBN  HBM
CONECT      CBN    4 NAU  CBF  CBM  HBN
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
END   
HET    C77             74
HETNAM     C77 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S
HETNAM   2 C77 ,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pent
HETNAM   3 C77 yl}-1H-1,2,3-triazol-1-yl)adenosine
FORMUL      C77    C25 H34 N10 O4 S1

RESIDUE   C78     88
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5  HC41
CONECT      C5     3 C4   C7  HC51
CONECT      C7     3 C5   C6   C8
CONECT      C6     3 C2   C7  HC61
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 H121
CONECT      C13    4 N12  C14  C21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C20 H171
CONECT      C18    3 C15  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C17  C19  O23
CONECT      C21    3 C13  O22  N28
CONECT      O22    1 C21
CONECT      O23    2 C20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 H251
CONECT      O26    1 P24
CONECT      O27    2 P24 H271
CONECT      N28    3 C21  C29 H281
CONECT      C29    4 N28  C30  C34  C35
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    3 C29  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38 H371
CONECT      C38    4 N37  C39  C43 H381
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C38  C42  C44 H431
CONECT      C44    3 C43  N45  O46
CONECT      N45    3 C44 H451 H452
CONECT      O46    1 C44
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H121    1 N12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
xxCONECT     H251    1 O25
xxCONECT     H271    1 O27
CONECT     H281    1 N28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 N37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    C78             88
HETNAM     C78 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYL
HETNAM   2 C78 CARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC A
HETNAM   3 C78 CID 3-AMINOBENZYLESTER
FORMUL      C78    C31 H42 N5 O9 P1

RESIDUE   C7C     20
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   S8
CONECT      S8     2 C4   C9
CONECT      C9     3 S8   C13  S10
CONECT      C13    3 C9   C14  N12
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    1 C14
CONECT      S10    2 C9   N11
CONECT      N11    2 S10  N12
CONECT      N12    2 C13  N11
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    C7C             20
HETNAM     C7C 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox
HETNAM   2 C7C ylate
FORMUL      C7C    C9 H4 Cl1 N2 O2 S2 1-

RESIDUE   C7M     67
CONECT      C1     4 O2   H42  H43  H44
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H45
CONECT      C5     3 C4   C6   H46
CONECT      C6     3 C5   C7   S9
CONECT      C7     3 C6   C8   H47
CONECT      C8     3 C3   C7   H48
CONECT      S9     4 C6   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  H49
CONECT      C13    4 N12  C14  H50  H51
CONECT      C14    4 C13  O16  C17  H15
CONECT      O16    2 C14  H52
CONECT      C17    4 C14  C19  N26  H18
CONECT      C19    4 C17  C20  H53  H54
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H55
CONECT      C22    3 C21  C23  H56
CONECT      C23    3 C22  C24  H57
CONECT      C24    3 C23  C25  H58
CONECT      C25    3 C20  C24  H59
CONECT      N26    4 C17  C29  H27  H28
CONECT      C29    4 N26  C30  H60  H61
CONECT      C30    3 C29  C31  C36
CONECT      C31    3 C30  C32  H62
CONECT      C32    3 C31 CL33  C34
CONECT     CL33    1 C32
CONECT      C34    3 C32  C35  H63
CONECT      C35    3 C34  C36  H64
CONECT      C36    3 C30  C35  N37
CONECT      N37    3 C36  C38  N41
CONECT      C38    3 N37  N39  H65
CONECT      N39    2 C38  N40
CONECT      N40    3 N39  N41  H40
CONECT      N41    3 N37  N40  H41
CONECT      H42    1 C1
CONECT      H43    1 C1
CONECT      H44    1 C1
CONECT      H45    1 C4
CONECT      H46    1 C5
CONECT      H47    1 C7
CONECT      H48    1 C8
CONECT      H49    1 N12
CONECT      H50    1 C13
CONECT      H51    1 C13
CONECT      H15    1 C14
CONECT      H52    1 O16
CONECT      H18    1 C17
CONECT      H53    1 C19
CONECT      H54    1 C19
CONECT      H55    1 C21
CONECT      H56    1 C22
CONECT      H57    1 C23
CONECT      H58    1 C24
CONECT      H59    1 C25
CONECT      H27    1 N26
CONECT      H28    1 N26
CONECT      H60    1 C29
CONECT      H61    1 C29
CONECT      H62    1 C31
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C38
CONECT      H40    1 N40
CONECT      H41    1 N41
END   
HET    C7M             67
HETSYN     C7M INHIBITOR OF THROMBIN
HETNAM     C7M (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BEN
HETNAM   2 C7M ZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-P
HETNAM   3 C7M HENYLBUTAN-2-AMINIUM
FORMUL      C7M    C25 H30 Cl1 N6 O4 S1 1+

RESIDUE   C7P     21
CONECT      N1     3 C1   C5   PT1
CONECT      C1     3 N1   C2   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 N1   C4   H6
CONECT      PT1    4 N1   N2   N3   CL1
CONECT      N2     4 PT1  HN   HNA  HND
CONECT      N3     4 PT1  HNB  HNC  HNE
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      CL1    1 PT1
CONECT      HN     1 N2
CONECT      HNA    1 N2
CONECT      HNB    1 N3
CONECT      HNC    1 N3
CONECT      HND    1 N2
CONECT      HNE    1 N3
END   
HET    C7P             21
HETNAM     C7P cis-diammine(pyridine)chloroplatinum(II)
FORMUL      C7P    C5 H11 Cl1 N3 Pt1 2+

RESIDUE   C80     78
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8  H7C1 H7C2
CONECT      N8     3 C7   C16  C9
CONECT      C16    3 N8   C15  H16
CONECT      C9     3 N8   C14  C10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C16  C14  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  N25  C26  H24
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 C24  O27  C28  H26
CONECT      O27    2 C26  H27
CONECT      C28    4 C26  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    3 C29  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H27    1 O27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H26    1 C26
END   
HET    C80             78
HETNAM     C80 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIME
HETNAM   2 C80 THYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
FORMUL      C80    C30 H41 N3 O4

RESIDUE   C85     34
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C85             34
HETNAM     C85 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C85 YL]FURAN-2-YL}BENZENESULFONAMIDE
FORMUL      C85    C14 H11 N3 O4 S2

RESIDUE   C88     50
CONECT      CAJ    4 CAH  CAY  H1   H2
CONECT      CAH    4 CAJ  NAP  H3   H4
CONECT      NAP    3 CAH  CAI  H5
CONECT      CAI    4 NAP  CAK  H7   H8
CONECT      CAK    4 CAI  CAY  H9   H10
CONECT      CAY    4 CAJ  CAK  CAL  H11
CONECT      CAL    4 CAY  NAZ  H12  H13
CONECT      NAZ    3 CAL  NAO  C4
CONECT      NAO    2 NAZ  CAV
CONECT      C4     3 NAZ  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H14
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H15  H16
CONECT      C5     3 C4   C6   CAV
CONECT      CAV    3 NAO  C5   CAS
CONECT      CAS    3 CAV  CAG  CAD
CONECT      CAG    3 CAS  CAR  H17
CONECT      CAR    3 CAG  CAB  CAU
CONECT      CAB    4 CAR  H18  H19  H20
CONECT      CAU    3 CAR  OAQ  CAE
CONECT      OAQ    2 CAU  CAA
CONECT      CAA    4 OAQ  H21  H22  H23
CONECT      CAE    3 CAU  CAD  H24
CONECT      CAD    3 CAS  CAE  H25
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAH
CONECT      H4     1 CAH
CONECT      H5     1 NAP
CONECT      H7     1 CAI
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 CAY
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 C2
CONECT      H15    1 NAC
CONECT      H16    1 NAC
CONECT      H17    1 CAG
CONECT      H18    1 CAB
CONECT      H19    1 CAB
CONECT      H20    1 CAB
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAA
CONECT      H24    1 CAE
CONECT      H25    1 CAD
END   
HET    C88             50
HETNAM     C88 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1
HETNAM   2 C88 H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      C88    C19 H24 N6 O1

RESIDUE   C8C     33
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N18  N3
CONECT      C4     3 C5   N3   O5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N18
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 C12  N15  C17
CONECT      C17    3 C9   C16  H17
CONECT      N18    2 C2   C6
CONECT      N3     3 C2   C4   H3
CONECT      O5     1 C4
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 N15
END   
HET    C8C             33
HETNAM     C8C 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
FORMUL      C8C    C14 H14 N4 O1

RESIDUE   C8D     82
CONECT      O1     1 C6
CONECT      C6     3 O1   O2   N1
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   C8   C11  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10 H111 H112
CONECT      N1     3 C6   C5   H1
CONECT      C5     4 N1   C2   C12  H5
CONECT      C2     4 C5   C1   C3   C4
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      C12    3 C5   O3   N2
CONECT      O3     1 C12
CONECT      N2     3 C12  C16  C13
CONECT      C16    4 N2   C17  C15  H16
CONECT      C17    3 C16  N3   O4
CONECT      N3     3 C17  C18  H3
CONECT      C18    4 N3   C19  B    H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  HA
CONECT      B      3 C18  O6   O8
CONECT      O6     2 B    H6
CONECT      O8     1 B
CONECT      O4     1 C17
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      O7     2 C14  C21
CONECT      C21    3 O7   N4   C29
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C21  C24  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C29  C27  H28
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HA     1 O5
CONECT      H6     1 O6
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    C8D             82
HETNAM     C8D N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(
HETNAM   2 C8D 1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQU
HETNAM   3 C8D INOLIN-1-YLOXY)-L-PROLINAMIDE
FORMUL      C8D    C29 H40 B1 N4 O8 1-

RESIDUE   C8E     55
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO2    1 O21
END   
HET    C8E             55
HETNAM     C8E (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
FORMUL      C8E    C16 H34 O5

RESIDUE   C8F    115
CONECT      F      1 CL
CONECT      CL     3 F    CK1  CK2
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CK1  CI   HJ1
CONECT      CK2    3 CL   CJ2  HK2
CONECT      CJ2    3 CK2  CI   HJ2
CONECT      CI     3 CJ1  CJ2  C32
CONECT      C32    4 CI   C31  H32 H32A
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C27  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    3 C26  O25  N
CONECT      O25    1 C25
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HK2    1 CK2
CONECT      HJ2    1 CJ2
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C8F            115
HETSYN     C8F (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACT
HETSYN   2 C8F OPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C8F 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyr
HETNAM   2 C8F anosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide
FORMUL      C8F    C38 H66 F1 N1 O9

RESIDUE   C8M     49
CONECT      N1     3 C1   HN1 HN1A
CONECT      C1     3 N1   C4   O1
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    C8M             49
HETSYN     C8M 5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyl
HETSYN   2 C8M adenosine
HETNAM     C8M 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3
HETNAM   2 C8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]p
HETNAM   3 C8M ropanamide
FORMUL      C8M    C15 H23 N7 O4

RESIDUE   C8P    115
CONECT      O25    1 C25
CONECT      C25    3 O25  C26  N
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  CI   H32 H32A
CONECT      CI     3 C32  CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  HK1
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      N      3 C25  C17  HN
CONECT      C17    4 N    C18  C16  H17
CONECT      C18    4 C17  O18  H18 H18A
CONECT      O18    2 C18  C19
CONECT      C19    4 O18  C20  O19  H19
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20 HO20
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21 HO21
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C22 HO22
CONECT      C23    4 C22  C24  O19  H23
CONECT      C24    4 C23  O24  H24 H24A
CONECT      O24    2 C24 HO24
CONECT      O19    2 C19  C23
CONECT      C16    4 C17  O16  C15  H16
CONECT      O16    2 C16 HO16
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15 HO15
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HK1    1 CK1
CONECT      HJ1    1 CJ1
CONECT      HN     1 N
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    C8P            115
HETSYN     C8P (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSY
HETSYN   2 C8P L)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
HETNAM     C8P N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 C8P ,3-dihydroxyheptadecyl}-8-phenyloctanamide
FORMUL      C8P    C38 H67 N1 O9

RESIDUE   C8R     57
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N8   N9
CONECT      N8     3 C8   H2   H3
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H4
CONECT      O1A    2 PA   H5
CONECT      O1B    1 PB
CONECT      C1D    4 N1   C2D  O4D  H6
CONECT      C2'    4 C1'  O2'  C3'  H7
CONECT      O2'    2 C2'  H8
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H9
CONECT      C2D    4 C1D  O2D  C3D  H10
CONECT      O2D    2 C2D  H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H14
CONECT      O3D    2 C3D  H15
CONECT      C4'    4 C3'  O4'  C5'  H16
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H17
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H18  H19
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H20  H21
CONECT      O5D    2 PB   C5D
CONECT      H1     1 C2
CONECT      H2     1 N8
CONECT      H3     1 N8
CONECT      H4     1 C1'
CONECT      H5     1 O1A
CONECT      H6     1 C1D
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 O2B
CONECT      H10    1 C2D
CONECT      H11    1 O2D
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C3D
CONECT      H15    1 O3D
CONECT      H16    1 C4'
CONECT      H17    1 C4D
CONECT      H18    1 C5'
CONECT      H19    1 C5'
CONECT      H20    1 C5D
CONECT      H21    1 C5D
END   
HET    C8R             57
HETNAM     C8R 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
FORMUL      C8R    C15 H21 N5 O14 P2

RESIDUE   C90     59
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     3 C5   CC1  CC2
CONECT      C9     3 C10  CD1  CD2
CONECT      C10    2 C9   C11
CONECT      O1     2 CA1  CA2
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  CE1  CE2
CONECT      C19    4 C18  C21  O20  H19
CONECT      C15    3 C16  CF1  CF
CONECT      C16    3 C15  O16  N17
CONECT      C18    4 C19  C22  N17  H18
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    3 C18  N23  O22
CONECT      CA1    4 O1   CB1 HA11 HA12
CONECT      CA2    4 O1   CB2 HA21 HA22
CONECT      CB1    4 CA1  N4  HB11 HB12
CONECT      CB2    4 CA2  N4  HB21 HB22
CONECT      N4     3 C5   CB1  CB2
CONECT      CC1    3 C6   CD1  HC1
CONECT      CC2    3 C6   CD2  HC2
CONECT      CD1    3 C9   CC1  HD1
CONECT      CD2    3 C9   CC2  HD2
CONECT      CE1    3 C12  CF1  HE1
CONECT      CE2    3 C12  CF   HE2
CONECT      CF1    3 C15  CE1  HF1
CONECT      CF     3 C15  CE2  HF
CONECT      O16    1 C16
CONECT      N17    3 C16  C18 HN17
CONECT      O20    2 C19 HO20
CONECT      N23    3 C22  O24 HN23
CONECT      O22    1 C22
CONECT      O24    2 N23 HO24
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HC1    1 CC1
CONECT      HC2    1 CC2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HF1    1 CF1
CONECT      HF     1 CF
CONECT     HN17    1 N17
CONECT     HO20    1 O20
CONECT     HN23    1 N23
CONECT     HO24    1 O24
END   
HET    C90             59
HETNAM     C90 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-
HETNAM   2 C90 4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
FORMUL      C90    C24 H27 N3 O5

RESIDUE   C92     53
CONECT      C23    4 C24  C12  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C12  H26 H26A
CONECT      C12    4 C23  C26  C13  H12
CONECT      C13    4 C12  C11  H13 H13A
CONECT      C11    4 C13  N10  H11 H11A
CONECT      N10    3 C11  C8  HN10
CONECT      C8     3 N10  O9   C4
CONECT      O9     1 C8
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C14  C2
CONECT      C14    4 C7   H14 H14A H14B
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   O15  N16
CONECT      O15    1 C1
CONECT      N16    3 C1   C17 HN16
CONECT      C17    3 N16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  N27  N19
CONECT      N27    3 C20 HN27 HN2A
CONECT      N19    2 C20  C18
CONECT      C18    3 C17  N19  H18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN16    1 N16
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H18    1 C18
END   
HET    C92             53
HETNAM     C92 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methy
HETNAM   2 C92 l-benzene-1,3-dicarboxamide
FORMUL      C92    C21 H26 N4 O2

RESIDUE   C94     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C24  C14
CONECT      C24    4 C15  F26  F27  F25
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      F25    1 C24
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C94             37
HETNAM     C94 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C94 YL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      C94    C15 H10 F3 N3 O4 S2

RESIDUE   C95     32
CONECT      O4     1 C19
CONECT      O3     2 C19  H3
CONECT      C16    3 C15  C17  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C19    3 O4   O3   C16
CONECT      C8     3 C7   N2   O1
CONECT      O1     1 C8
CONECT      H3     1 O3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      HA     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C95             32
HETNAM     C95 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METH
HETNAM   2 C95 YL]FURAN-2-YL}BENZOIC ACID
FORMUL      C95    C15 H10 N2 O4 S1

RESIDUE   C96     37
CONECT      O4     1 S2
CONECT      S2     4 O4   O3   N6   C16
CONECT      O3     1 S2
CONECT      N6     3 S2  H6N1 H6N2
CONECT      C16    3 S2   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  C4
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C4     3 C13  O2   C3
CONECT      O2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   C6
CONECT      C6     3 C1   C7   C20
CONECT      C7     3 C6   S1   C8
CONECT      S1     2 C7   C9
CONECT      C9     3 S1   N3   N2
CONECT      N3     2 C9  H3N2
CONECT      N2     3 C9   C8  H3N1
CONECT      C8     3 C7   N2   O1
CONECT      C20    4 C6  H201 H202 H203
CONECT      O1     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H3N1    1 N2
CONECT     H3N2    1 N3
END   
HET    C96             37
HETNAM     C96 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)E
HETNAM   2 C96 THYL]-2-FURYL}BENZENESULFONAMIDE
FORMUL      C96    C15 H13 N3 O4 S2

RESIDUE   C99     30
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  O1   N2   N3
CONECT      O1     2 C1   HO1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   O4
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      O4     1 CA2
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    C99             30
HETSYN     C99 CHROMOPHORE (THR-PHE-GLY)
HETNAM     C99 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5
HETNAM   2 C99 -DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID
FORMUL      C99    C8 H13 N3 O6

RESIDUE   C9A     70
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 N2   C6   H7   H7A
CONECT      C8     3 N5   C9   C30
CONECT      C9     3 C8   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  C31
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C29
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      S25    4 C22  C26  O27  O28
CONECT      C26    4 S25  H26 H26A H26B
CONECT      O27    1 S25
CONECT      O28    1 S25
CONECT      C29    3 C12  N17  C30
CONECT      C30    3 C8   C29  H30
CONECT      C31    3 C15  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  C34
CONECT      C34    4 O33  C35  H34 H34A
CONECT      C35    3 C34  C36  C41
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37 CL39  C40
CONECT     CL39    1 C38
CONECT      C40    3 C38  C41  H40
CONECT      C41    3 C35  C40  H41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    C9A             70
HETNAM     C9A 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4
HETNAM   2 C9A -(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-c
HETNAM   3 C9A arboxylate
FORMUL      C9A    C30 H29 Cl1 F1 N3 O5 S1

RESIDUE   C9H     24
CONECT      CAA    4 CAC  HAA HAAA HAAB
CONECT      CAB    3 NAG  NAI  HAB
CONECT      CAC    4 CAA  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  SAJ  HAF HAFA
CONECT      NAG    2 CAB  NAH
CONECT      NAH    3 NAG  CAK HNAH
CONECT      NAI    2 CAB  CAK
CONECT      SAJ    2 CAF  CAK
CONECT      CAK    3 NAH  NAI  SAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAH    1 NAH
END   
HET    C9H             24
HETNAM     C9H 5-(pentylsulfanyl)-1H-1,2,4-triazole
FORMUL      C9H    C7 H13 N3 S1

RESIDUE   C9M     28
CONECT      C2     3 O12  C3   C1
CONECT      O12    2 C2   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H4
CONECT      C8     3 C7   C9   H5
CONECT      C9     4 C8   O10  H6   H7
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  H8   H9   H10
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 C2   C6   O13
CONECT      O13    2 C1   C14
CONECT      C14    4 O13  H12  H13  H14
CONECT      H1     1 O12
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C14
END   
HET    C9M             28
HETNAM     C9M 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
FORMUL      C9M    C11 H14 O3

RESIDUE   C9P     44
CONECT      C1     3 C2   C6   B
CONECT      N1     3 C3   S1   HN1
CONECT      C16    3 C15  C11  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C8     3 C9   C7   S2
CONECT      C9     3 C8   C10  H9
CONECT      O1     2 B    HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 C3   C5   C01
CONECT      O4     1 S1
CONECT      C10    3 C9   S1   S3
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 S2
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S3   H7
CONECT      O3     1 S1
CONECT      C01    3 C4   O01  O02
CONECT      O01    1 C01
CONECT      S1     4 N1   O4   C10  O3
CONECT      O02    2 C01 HO02
CONECT      O2     2 B    HO2
CONECT      S2     4 C8   O5   O6   C11
CONECT      S3     2 C10  C7
CONECT      O6     1 S2
CONECT      C11    3 C16  C12  S2
CONECT      B      3 C1   O1   O2
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HO02    1 O02
CONECT      HO2    1 O2
END   
HET    C9P             44
HETSYN     C9P 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBO
HETSYN   2 C9P XY-PHENYLBORONIC ACID
HETNAM     C9P 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-
HETNAM   2 C9P yl]sulfonyl}amino)benzoic acid
FORMUL      C9P    C17 H14 B1 N1 O8 S3

RESIDUE    CA      1
END   
HET    CA               1
HETNAM     CA  CALCIUM ION
FORMUL      CA     Ca1 2+

RESIDUE   CA0     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      CB     3 O1B  N2B  O3A
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 CB
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      N2B    3 CB  HN2B HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   CB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HN2B    1 N2B
CONECT     HN2A    1 N2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    CA0             41
HETNAM     CA0 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
FORMUL      CA0    C11 H15 N6 O8 P1

RESIDUE   CA1     17
CONECT      CX5    4 CX6  H1  HX51 HX52
CONECT      CX6    4 CX5  CX7  H2   H3
CONECT      CX7    3 CX6  OX8  OX9
CONECT      OX8    1 CX7
CONECT      OX9    2 CX7  CJ1
CONECT      CJ1    4 OX9  CJ2  H4   H5
CONECT      CJ2    4 CJ1  H6   H7   H8
CONECT      H1     1 CX5
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT      H2     1 CX6
CONECT      H3     1 CX6
CONECT      H4     1 CJ1
CONECT      H5     1 CJ1
CONECT      H6     1 CJ2
CONECT      H7     1 CJ2
CONECT      H8     1 CJ2
END   
HET    CA1             17
HETNAM     CA1 ETHYL PROPIONATE
FORMUL      CA1    C5 H10 O2

RESIDUE   CA2     44
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C8   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HC
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C8     4 C3   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HA     1 C3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    CA2             44
HETSYN     CA2 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARB
HETSYN   2 CA2 OXYLIC ACID
HETNAM     CA2 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLO
HETNAM   2 CA2 HEXANECARBOXYLIC ACID
FORMUL      CA2    C16 H22 O6

RESIDUE   CA3    120
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  HT9
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA3 HA11 HA12
CONECT      CA2    3 OA2  NT1  CA5
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      CA3    4 CA1  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA2  CA4 HA51 HA52
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT9    1 CT9
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
END   
HET    CA3            120
HETNAM     CA3 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE
FORMUL      CA3    C36 H54 N9 O17 P3 S1

RESIDUE   CA4     58
CONECT      C4     3 C5   C3   H4
CONECT      C14    4 C8   C13  C15  H14
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   CL6
CONECT      C11    4 C9   C12 H111 H112
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C11  C8   C10  H9
CONECT      C10    4 C5   C9   C19  C1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C14  C12  C18  C17
CONECT      C3     3 C4   C2   O3
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C22  C2   H1
CONECT      C22    4 C1   C2  H221 H222
CONECT      C2     4 C3   C1   C22  H2
CONECT      O3     1 C3
CONECT      CL6    1 C6
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20 H211 H212 H213
CONECT      O20    1 C20
CONECT      O17    2 C17  C23
CONECT      C23    3 O17  C24  O23
CONECT      C24    4 C23 H241 H242 H243
CONECT      O23    1 C23
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H1     1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CA4             58
HETNAM     CA4 CYPROTERONE ACETATE
FORMUL      CA4    C24 H29 Cl1 O4

RESIDUE   CA5    111
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HCA1 HCA2 HCA3
CONECT      CPB    4 CP8 HCB1 HCB2 HCB3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CT2    4 CT3  CT1 HT21 HT22
CONECT      CT3    3 CT2  CT4  CT6
CONECT      CT4    3 CT3  CT5  C11
CONECT      CT5    3 CT4  NT6  CT7
CONECT      C11    3 CT4  CT9 HT10
CONECT      CT6    3 CT3  NT6  HT6
CONECT      NT6    3 CT5  CT6 HNT6
CONECT      CT7    3 CT5  CT8  HT7
CONECT      CT9    3 C11  CT8  BR
CONECT      CT8    3 CT7  CT9  HT8
CONECT      CA1    4 S    CA2 HA11 HA12
CONECT      CA2    3 CA1  OA2  NT1
CONECT      OA2    1 CA2
CONECT      NT1    3 CA2  CT1  HT1
CONECT      CT1    4 CT2  NT1 HT11 HT12
CONECT      BR     1 CT9
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HCA1    1 CPA
CONECT     HCA2    1 CPA
CONECT     HCA3    1 CPA
CONECT     HCB1    1 CPB
CONECT     HCB2    1 CPB
CONECT     HCB3    1 CPB
CONECT      HP7    1 CP7
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT10    1 C11
CONECT      HT6    1 CT6
CONECT     HNT6    1 NT6
CONECT      HT7    1 CT7
CONECT      HT8    1 CT8
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HT1    1 NT1
CONECT     HT11    1 CT1
CONECT     HT12    1 CT1
END   
HET    CA5            111
HETNAM     CA5 COA-S-ACETYL 5-BROMOTRYPTAMINE
FORMUL      CA5    C33 H47 Br1 N9 O17 P3 S1

RESIDUE   CA6     95
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OBY  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    1 PAZ
CONECT      OBN    1 PAX
CONECT      OBO    2 PAZ HOBO
CONECT      OBP    2 PAX HOBP
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  SBW  HBV HBVA
CONECT      SBW    4 CBV  CBX  OBZ  OCA
CONECT      CBX    4 SBW  HBX HBXA HBXB
CONECT      OBY    2 CBD HOBY
CONECT      OBZ    1 SBW
CONECT      OCA    1 SBW
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBO    1 OBO
xxCONECT     HOBP    1 OBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT     HBXB    1 CBX
CONECT     HOBY    1 OBY
END   
HET    CA6             95
HETNAM     CA6 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 CA6 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 CA6 -2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxid
HETNAM   4 CA6 anylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-buty
HETNAM   5 CA6 l] hydrogen phosphate
FORMUL      CA6    C24 H42 N7 O18 P3 S1

RESIDUE   CA7     82
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBJ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAB    2 CAR HOAB
CONECT      OAF    2 CBF HOAF
CONECT      OAG    2 CBG HOAG
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAL  HAI HAIA
CONECT      CAJ    4 CAH  CAM  HAJ HAJA
CONECT      CAK    4 CAN  CAO  HAK HAKA
CONECT      CAL    4 CAI  CAP  HAL HALA
CONECT      CAM    4 CAJ  CAS  HAM HAMA
CONECT      CAN    4 CAK  CAT  HAN HANA
CONECT      CAO    4 CAK  CAU  HAO HAOA
CONECT      CAP    4 CAL  OAX  HAP HAPA
CONECT      CAR    4 OAB  CBB  HAR HARA
CONECT      CAS    4 CAM  CAZ  HAS HASA
CONECT      CAT    4 CAN  CAZ  HAT HATA
CONECT      CAU    4 CAO  CAZ  HAU HAUA
CONECT      OAV    2 CBB  CBH
CONECT      OAX    2 CAP  CBH
CONECT      CAZ    4 CAS  CAT  CAU  HAZ
CONECT      CBB    4 CAR  OAV  CBJ  HBB
CONECT      CBF    4 OAF  CBG  CBH  HBF
CONECT      CBG    4 OAG  CBF  CBJ  HBG
CONECT      CBH    4 OAV  OAX  CBF  HBH
CONECT      CBJ    4 O1   CBB  CBG  HBJ
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAB    1 OAB
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBJ    1 CBJ
END   
HET    CA7             82
HETNAM     CA7 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-gl
HETNAM   2 CA7 ucopyranoside
FORMUL      CA7    C25 H46 O11

RESIDUE   CA8    102
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OBY  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    2 PAZ HOBM
CONECT      OBN    2 PAX HOBN
CONECT      OBO    1 PAZ
CONECT      OBP    1 PAX
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  SBW  HBV HBVA
CONECT      SBW    4 CBV  CBX  OBZ  OCA
CONECT      CBX    3 SBW  CCB  CCF
CONECT      OBY    2 CBD HOBY
CONECT      OBZ    1 SBW
CONECT      OCA    1 SBW
CONECT      CCB    3 CBX  CCC  HCB
CONECT      CCC    3 CCB  CCD  HCC
CONECT      CCD    3 CCC  CCE  HCD
CONECT      CCE    3 CCD  CCF  HCE
CONECT      CCF    3 CBX  CCE  HCF
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBM    1 OBM
xxCONECT     HOBN    1 OBN
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT     HOBY    1 OBY
CONECT      HCB    1 CCB
CONECT      HCC    1 CCC
CONECT      HCD    1 CCD
CONECT      HCE    1 CCE
CONECT      HCF    1 CCF
END   
HET    CA8            102
HETNAM     CA8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos
HETNAM   2 CA8 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)
HETNAM   3 CA8 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl
HETNAM   4 CA8 idene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]buty
HETNAM   5 CA8 l] hydrogen phosphate
FORMUL      CA8    C29 H44 N7 O18 P3 S1

RESIDUE   CA9     72
CONECT      C1     3 C4   C6   C21
CONECT      C2     4 C3   C5   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C1   C3   H4
CONECT      C5     4 C2   C6   C9   C10
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C5   C8   C12  H9
CONECT      C10    4 C5   H10 H10A H10B
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  C19  O20
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      O20    2 C17 HO20
CONECT      C21    2 C1   C22
CONECT      C22    2 C21  C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  O29  H25
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28  O30  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 C25 HO29
CONECT      O30    2 C27 HO30
CONECT      C31    4 C26  H31 H31A H31B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO20    1 O20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO29    1 O29
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    CA9             72
HETNAM     CA9 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methy
HETNAM   2 CA9 l-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-
HETNAM   3 CA9 yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
FORMUL      CA9    C27 H42 O3

RESIDUE   CAA     94
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H2'1 H2'2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3  H4'1 H4'2 H4'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2
CONECT     H2'2    1 C2
CONECT     H4'1    1 C4
CONECT     H4'2    1 C4
CONECT     H4'3    1 C4
END   
HET    CAA             94
HETNAM     CAA ACETOACETYL-COENZYME A
FORMUL      CAA    C25 H40 N7 O18 P3 S1

RESIDUE   CAB     20
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O4   O5
CONECT      C3     4 C2   CA   H3   H3A
CONECT      CA     4 C3   N    C    H4
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      O4     2 C2   H8
CONECT      O5     2 C2   H9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      H8     1 O4
CONECT      H9     1 O5
END   
HET    CAB             20
HETNAM     CAB 4,4-dihydroxy-5-oxo-L-norvaline
FORMUL      CAB    C5 H9 N1 O5

RESIDUE   CAC     11
CONECT      AS     4 O1   O2   C1   C2
CONECT      O1     1 AS
CONECT      O2     1 AS
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CAC             11
HETSYN     CAC dimethylarsinate
HETNAM     CAC CACODYLATE ION
FORMUL      CAC    C2 H6 As1 O2 1-

RESIDUE   CAD     12
CONECT      AS     4 C1   C2   O1   O2
CONECT      C1     4 AS   H11  H12  H13
CONECT      C2     4 AS   H21  H22  H23
CONECT      O1     2 AS   HO1
CONECT      O2     1 AS
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O1
END   
HET    CAD             12
HETSYN     CAD HYDROXYDIMETHYLARSINE OXIDE
HETNAM     CAD CACODYLIC ACID
FORMUL      CAD    C2 H7 As1 O2

RESIDUE   CAE     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAE             28
HETNAM     CAE CAMPHANE
FORMUL      CAE    C10 H18

RESIDUE   CAF     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   CE1  CE2  O1
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      O1     1 AS
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAF             23
HETSYN     CAF CYSTEIN-S-YL CACODYLATE
HETNAM     CAF S-DIMETHYLARSINOYL-CYSTEINE
FORMUL      CAF    C5 H12 As1 N1 O3 S1

RESIDUE   CAG     66
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   C'
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  HO3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B  HO2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     4 O3G  CM'  C1'  H'
CONECT      CM'    4 C'  HCM1 HCM2 HCM3
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O'L  O'M
CONECT      O'L    1 N2'
CONECT      O'M    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG2    1 O2G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      HO3    1 O3'
CONECT      H2'    1 C2B
CONECT      HO2    1 O2'
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H'     1 C'
CONECT     HCM1    1 CM'
CONECT     HCM2    1 CM'
CONECT     HCM3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    CAG             66
HETNAM     CAG GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ES
HETNAM   2 CAG TER]
FORMUL      CAG    C18 H23 N6 O16 P3

RESIDUE   CAH     28
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAH             28
HETNAM     CAH 5-EXO-HYDROXYCAMPHOR
FORMUL      CAH    C10 H16 O2

RESIDUE   CAI    126
CONECT      C20    4 C21  C6  H201 H202
CONECT      C21    3 C20  O21  H21
CONECT      O21    1 C21
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C20  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C22  H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  O12  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C22    4 C8  H221 H222 H223
CONECT      O1     1 C1
CONECT      O9     1 C9
CONECT      O12    2 C12  C13
CONECT      O15    2 C1   C15
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  N3A HC3A
CONECT      C4A    4 C3A  C5A  O1B HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      O4     2 C4   C19
CONECT      C1B    4 C2B  O1B  O5B HC1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O1B    2 C4A  C1B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      C1C    3 O4B  C2C  O1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  C5C HC3C
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      C5C    4 C3C H5C1 H5C2 H5C3
CONECT      O1C    1 C1C
CONECT      C17    3 C18  O3   O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 O4  H191 H192 H193
CONECT      O3     2 C3   C17
CONECT      O17    1 C17
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO2A    1 O2A
CONECT     HC1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     HC3C    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
END   
HET    CAI            126
HETNAM     CAI CARBOMYCIN A
FORMUL      CAI    C42 H67 N1 O16

RESIDUE   CAJ     98
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PAR
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAX
CONECT      PAR    4 O3'  OAS  OAT  OAU
CONECT      OAS    2 PAR HOAS
CONECT      OAT    2 PAR HOAT
CONECT      OAU    1 PAR
CONECT      PAX    4 O5'  OAY  OBN  OBP
CONECT      OAY    2 PAX  PAZ
CONECT      PAZ    4 OAY  OBA  OBM  OBO
CONECT      OBA    2 PAZ  CBB
CONECT      CBB    4 OBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBQ  CBR
CONECT      CBD    4 CBC  CBE  OCB  HBD
CONECT      CBE    3 CBD  NBF  OBS
CONECT      NBF    3 CBE  CBG HNBF
CONECT      CBG    4 NBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    3 CBH  NBJ  OBT
CONECT      NBJ    3 CBI  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBU  HBL HBLA
CONECT      OBM    2 PAZ HOBM
CONECT      OBN    1 PAX
CONECT      OBO    1 PAZ
CONECT      OBP    2 PAX HOBP
CONECT      CBQ    4 CBC  HBQ HBQA HBQB
CONECT      CBR    4 CBC  HBR HBRA HBRB
CONECT      OBS    1 CBE
CONECT      OBT    1 CBI
CONECT      CBU    4 CBL  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    3 CBV  OBX  OBZ
CONECT      OBX    2 CBW  CBY
CONECT      CBY    4 OBX  CCA  HBY HBYA
CONECT      OBZ    1 CBW
CONECT      CCA    4 CBY  HCA HCAA HCAB
CONECT      OCB    2 CBD HOCB
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOAS    1 OAS
xxCONECT     HOAT    1 OAT
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
xxCONECT     HOBM    1 OBM
xxCONECT     HOBP    1 OBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
CONECT     HOCB    1 OCB
END   
HET    CAJ             98
HETNAM     CAJ ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-
HETNAM   2 CAJ yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxida
HETNAM   3 CAJ nyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl
HETNAM   4 CAJ -2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
FORMUL      CAJ    C26 H44 N7 O18 P3

RESIDUE   CAK     31
CONECT      OAN    1 PAM
CONECT      PAM    4 OAN  OAO  OAP  OAL
CONECT      OAO    2 PAM  HAO
CONECT      OAP    2 PAM  HAP
CONECT      OAL    2 PAM  CAK
CONECT      CAK    4 OAL  CAF HAK1 HAK2
CONECT      CAF    4 CAK  CAA  CAE  HAF
CONECT      CAA    4 CAF  OAG  CAB  HAA
CONECT      OAG    2 CAA  HAG
CONECT      CAB    4 CAA  OAH  CAC  HAB
CONECT      OAH    2 CAB  HAH
CONECT      CAC    4 CAB  OAI  CAD  HAC
CONECT      OAI    2 CAC  HAI
CONECT      CAD    4 CAC  OAJ  CAE  HAD
CONECT      OAJ    2 CAD  HAJ
CONECT      CAE    4 CAF  CAD HAE1 HAE2
xxCONECT      HAO    1 OAO
xxCONECT      HAP    1 OAP
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAG    1 OAG
CONECT      HAB    1 CAB
CONECT      HAH    1 OAH
CONECT      HAC    1 CAC
CONECT      HAI    1 OAI
CONECT      HAD    1 CAD
CONECT      HAJ    1 OAJ
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
END   
HET    CAK             31
HETSYN     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETSYN   2 CAK  PHOSPHORIC ACID
HETNAM     CAK [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL
HETNAM   2 CAK  DIHYDROGEN PHOSPHATE
FORMUL      CAK    C7 H15 O8 P1

RESIDUE   CAL     51
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA2  HM1  HM2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    CAL             51
HETNAM     CAL 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
FORMUL      CAL    C16 H31 N1 O3

RESIDUE   CAM     27
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   O    C3
CONECT      O      1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CAM             27
HETNAM     CAM CAMPHOR
FORMUL      CAM    C10 H16 O1

RESIDUE   CAN     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   HG1  HG2
CONECT      OG     2 CG   NZ
CONECT      NZ     3 OG  HNZ1 HNZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    CAN             19
HETNAM     CAN CANALINE
FORMUL      CAN    C4 H10 N2 O3

RESIDUE   CAO     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  O1P
CONECT      O1P    2 S1P HOS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HOS1    1 O1P
END   
HET    CAO             85
HETNAM     CAO OXIDIZED COENZYME A
FORMUL      CAO    C21 H36 N7 O17 P3 S1

RESIDUE   CAP     35
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   C    O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C      3 C2   O6   O7
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      O6     1 C
CONECT      O7     2 C    HO7
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO7    1 O7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    CAP             35
HETNAM     CAP 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
FORMUL      CAP    C6 H14 O13 P2

RESIDUE   CAQ     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAQ             14
HETSYN     CAQ 1,2-DIHYDROXYBENZENE
HETNAM     CAQ CATECHOL
FORMUL      CAQ    C6 H6 O2

RESIDUE   CAR     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CAR             35
HETNAM     CAR CYTOSINE ARABINOSE-5'-PHOSPHATE
FORMUL      CAR    C9 H14 N3 O8 P1

RESIDUE   CAS     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   AS
CONECT      AS     3 SG   CE1  CE2
CONECT      CE1    4 AS  HE11 HE12 HE13
CONECT      CE2    4 AS  HE21 HE22 HE23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    CAS             22
HETNAM     CAS S-(DIMETHYLARSENIC)CYSTEINE
FORMUL      CAS    C5 H12 As1 N1 O2 S1

RESIDUE   CAT     50
CONECT      C1     4 C2   NE1  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CA1    4 NE1 HA11 HA12 HA13
CONECT      CB1    4 NE1 HB11 HB12 HB13
CONECT      CC1    4 NE1 HC11 HC12 HC13
CONECT      NE1    4 C1   CA1  CB1  CC1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
END   
HET    CAT             50
HETNAM     CAT DODECANE-TRIMETHYLAMINE
FORMUL      CAT    C15 H34 N1 1+

RESIDUE   CAU     44
CONECT      O17    2 C16  H17
CONECT      C16    4 O17  C18  C15  H16
CONECT      C18    4 C16  N19 H181 H182
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C15    4 C16  O14 H151 H152
CONECT      O14    2 C15  C13
CONECT      C13    3 O14  C12  C9
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C8   H10
CONECT      C8     3 C10  C9   N7
CONECT      C9     3 C13  C8   C4
CONECT      N7     3 C8   C3   H7
CONECT      C3     3 N7   C4   C2
CONECT      C4     3 C9   C3   C5
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      H17    1 O17
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 N7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CAU             44
HETSYN     CAU (S)-Carazolol
HETNAM     CAU (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2
HETNAM   2 CAU -ol
FORMUL      CAU    C18 H22 N2 O2

RESIDUE   CAV     49
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HO
CONECT      CB1    4 CH   CA'  OB1  HB1
CONECT      CA'    4 CB1  CB'  C    HA'
CONECT      CB'    4 CA'  CG1  CG2  HB'
CONECT      CG1    4 CB' HG11 HG12 HG13
CONECT      CG2    4 CB' HG21 HG22 HG23
CONECT      OB1    2 CB1 HOB1
CONECT      C      3 CA'  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HB1    1 CB1
CONECT      HA'    1 CA'
CONECT      HB'    1 CB'
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOB1    1 OB1
CONECT      HXT    1 OXT
END   
HET    CAV             49
HETNAM     CAV 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC
HETNAM   2 CAV  ACID
FORMUL      CAV    C15 H29 N1 O4

RESIDUE   CAW     47
CONECT      C9     3 C14  C10  H9
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C18  C11
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C11  H15
CONECT      C11    3 C12  C15  C10
CONECT      C10    3 C9   C11  C8
CONECT      C8     3 C10  O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   H1
CONECT      C1     4 N1   O5   C2   HA
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HC
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HD
CONECT      C2     4 C1   C3   O2   HB
CONECT      O2     2 C2   H2A
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2     1 N2
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT      HB     1 C2
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HC     1 O4
CONECT      H3     1 C3
CONECT      HD     1 O3
CONECT      H2A    1 O2
END   
HET    CAW             47
HETNAM     CAW N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida
HETNAM   2 CAW nyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
FORMUL      CAW    C18 H20 N2 O7

RESIDUE   CAX     31
CONECT      O3     2 C10  HO3
CONECT      C10    4 O3   O2   C9   H10
CONECT      O2     2 C10  HO2
CONECT      C9     4 C10  C1   H91  H92
CONECT      C1     4 C9   C2   C5   H1
CONECT      C2     4 C1   C8   C7   C3
CONECT      C8     4 C2   H81  H82  H83
CONECT      C7     4 C2   H71  H72  H73
CONECT      C3     4 C2   C6   C4   H3
CONECT      C6     4 C3   H61  H62  H63
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C1   C4   H51  H52
CONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    CAX             31
HETSYN     CAX (2S,4S)-ALPHA-CAMPHOLINIC ACID
HETNAM     CAX (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENT
HETNAM   2 CAX ANONE
FORMUL      CAX    C10 H18 O3

RESIDUE   CAY     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SD   HB1  HB2
CONECT      CG     4 SD   CE   HG1  HG2
CONECT      SD     2 CB   CG
CONECT      CE     3 CG   OF1  OF2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OF1    1 CE
CONECT      OF2    2 CE   HF2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      HF2    1 OF2
END   
HET    CAY             20
HETNAM     CAY CARBOXYMETHYLENECYSTEINE
FORMUL      CAY    C5 H9 N1 O4 S1

RESIDUE   CAZ     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  HC31 HC32
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4' H4AO
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    2 C21 H2AO
CONECT      O2B    1 C21
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
CONECT     H4AO    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2AO    1 O2A
END   
HET    CAZ             50
HETNAM     CAZ ACYLATED CEFTAZIDIME
FORMUL      CAZ    C17 H19 N5 O7 S2

RESIDUE   CB1     26
CONECT      C      3 C1   C8   H1
CONECT      C1     3 C    C2   N
CONECT      C2     3 C1   C4   C3
CONECT      C4     3 C2   C5   H41
CONECT      C5     3 C4   C8   N6
CONECT      C8     3 C    C5   N3
CONECT      N      3 C1   O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      C3     3 C2   N1   O
CONECT      N1     3 C3  HN11 HN12
CONECT      O      1 C3
CONECT      N6     3 C5   C7   C9
CONECT      C7     4 N6   C9   H71  H72
CONECT      C9     4 N6   C7   H91  H92
CONECT      N3     3 C8   O3   O4
CONECT      O3     1 N3
CONECT      O4     1 N3
CONECT      H1     1 C
CONECT      H41    1 C4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CB1             26
HETSYN     CB1 CB1954
HETNAM     CB1 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE
FORMUL      CB1    C9 H8 N4 O5

RESIDUE   CB2     35
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   BR   C4
CONECT      BR     1 C5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CB2             35
HETSYN     CB2 5-BROMO-CYTIDINEMONOPHOSPHATE
HETNAM     CB2 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIM
HETNAM   2 CB2 IDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] E
HETNAM   3 CB2 STER
FORMUL      CB2    C9 H13 Br1 N3 O8 P1

RESIDUE   CB3     58
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10  CP2 HP11 HP12
CONECT      CP2    2 CP1  CP3
CONECT      CP3    2 CP2  HP3
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HP3    1 CP3
END   
HET    CB3             58
HETNAM     CB3 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
FORMUL      CB3    C24 H23 N5 O6

RESIDUE   CB4     37
CONECT      B      3 OB1  OB2  C7
CONECT      OB1    2 B   HB1O
CONECT      OB2    2 B   HB2O
CONECT      C7     4 B    N10 HC71 HC72
CONECT      N10    3 C7   C11 H10N
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16 H15C
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 H181 H182
CONECT      N19    2 C14  C17
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    1 C21
CONECT      O2B    2 C21 H2BO
CONECT     HB1O    1 OB1
CONECT     HB2O    1 OB2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H10N    1 N10
CONECT     H15C    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2BO    1 O2B
END   
HET    CB4             37
HETNAM     CB4 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-
HETNAM   2 CB4 4-THIAZOLEACETYL]AMINO]METHANEBORONATE
FORMUL      CB4    C10 H15 B1 N4 O6 S1

RESIDUE   CB5     45
CONECT      B25    4 B30  B26  C21  H25
CONECT      H7     1 B7
CONECT      H24    1 B24
CONECT      H29    1 B29
CONECT      H25    1 B25
CONECT      H30    1 B30
CONECT      H32    1 B32
CONECT      H31    1 B31
CONECT      H26    1 B26
CONECT      H22    1 C22
CONECT      H27    1 B27
CONECT      H8     1 B8
CONECT      H4     1 B4
CONECT      H9     1 B9
CONECT      H5     1 B5
CONECT      H12    1 B12
CONECT      H11    1 B11
CONECT      H6     1 B6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H28    1 B28
CONECT      H21    1 C21
CONECT      H10    1 B10
END   
HET    CB5             45
HETNAM     CB5 COBALT BIS(1,2-DICARBOLLIDE)
FORMUL      CB5    C4 H22 B18 Co1

RESIDUE   CB6     42
CONECT      CAK    3 CAT  CAS  HAK
CONECT      CAT    3 CAK  CAI  CAU
CONECT      CAI    3 CAT  CAH  HAI
CONECT      CAH    3 CAI  CAR  CAA
CONECT      CAR    3 CAH  CAJ  HAR
CONECT      CAJ    3 CAR  CAU  HAJ
CONECT      CAU    3 CAT  CAJ  SAO
CONECT      SAO    2 CAU  CAS
CONECT      CAS    3 CAK  SAO  CAL
CONECT      CAL    4 CAS  OAN HAL1 HAL2
CONECT      OAN    2 CAL  CAQ
CONECT      CAQ    3 OAN  CAG  CAW
CONECT      CAG    3 CAQ  CAX  HAG
CONECT      CAX    4 CAG  CAP  OAF  CAM
CONECT      CAP    3 CAX  OAC  OAB
CONECT      OAC    1 CAP
CONECT      OAB    2 CAP  HAB
CONECT      OAF    2 CAX  HAF
CONECT      CAM    4 CAX  CAV HAM1 HAM2
CONECT      CAV    4 CAM  OAD  CAW  HAV
CONECT      OAD    2 CAV  HAD
CONECT      CAW    4 CAQ  CAV  OAE  HAW
CONECT      OAE    2 CAW  HAE
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAG    1 CAG
CONECT      HAW    1 CAW
CONECT      HAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAB    1 OAB
CONECT      HAV    1 CAV
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    CB6             42
HETNAM     CB6 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophe
HETNAM   2 CB6 n-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
FORMUL      CB6    C17 H18 O6 S1

RESIDUE   CB7     55
CONECT      CAO    3 CBB  CAZ  HAO
CONECT      CBB    3 CAO  CAK  CBD
CONECT      CAK    3 CBB  CAG  HAK
CONECT      CAG    3 CAK  SAU  HAG
CONECT      SAU    2 CAG  CBD
CONECT      CBD    3 CBB  SAU  CAM
CONECT      CAM    3 CBD  CAI  HAM
CONECT      CAI    3 CAM  CAZ  HAI
CONECT      CAZ    3 CAO  CAI  CAQ
CONECT      CAQ    4 CAZ  CAW HAQ1 HAQ2
CONECT      CAW    3 CAQ  CBG  CAX
CONECT      CBG    4 CAW  CAV  OAE  CAR
CONECT      CAV    3 CBG  OAB  OAA
CONECT      OAB    1 CAV
CONECT      OAA    2 CAV  HAA
CONECT      OAE    2 CBG  HAE
CONECT      CAR    4 CBG  CBE HAR1 HAR2
CONECT      CBE    4 CAR  OAC  CBF  HBE
CONECT      OAC    2 CBE  HAC
CONECT      CBF    4 CBE  OAD  CAX  HBF
CONECT      OAD    2 CBF  HAD
CONECT      CAX    3 CAW  CBF  OAS
CONECT      OAS    2 CAX  CAP
CONECT      CAP    4 OAS  CAY HAP1 HAP2
CONECT      CAY    3 CAP  CAN  CAH
CONECT      CAN    3 CAY  CBA  HAN
CONECT      CBA    3 CAN  CAJ  CBC
CONECT      CAJ    3 CBA  CAF  HAJ
CONECT      CAF    3 CAJ  SAT  HAF
CONECT      SAT    2 CAF  CBC
CONECT      CBC    3 CBA  SAT  CAL
CONECT      CAL    3 CBC  CAH  HAL
CONECT      CAH    3 CAY  CAL  HAH
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAE    1 OAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAA    1 OAA
CONECT      HBE    1 CBE
CONECT      HAC    1 OAC
CONECT      HBF    1 CBF
CONECT      HAD    1 OAD
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    CB7             55
HETNAM     CB7 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]
HETNAM   2 CB7 THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-C
HETNAM   3 CB7 ARBOXYLATE
FORMUL      CB7    C25 H22 O6 S2

RESIDUE   CB8     49
CONECT      CAV    3 CBB  CAU  OAQ
CONECT      CBB    4 CAV  OAD  CBA  HBB
CONECT      OAD    2 CBB  HAD
CONECT      CBA    4 CBB  OAC  CAP  HBA
CONECT      OAC    2 CBA  HAC
CONECT      CAP    4 CBA  CBC HAP1 HAP2
CONECT      CBC    4 CAP  CAT  OAE  CAU
CONECT      CAT    3 CBC  OAB  OAA
CONECT      OAB    2 CAT  HAB
CONECT      OAA    1 CAT
CONECT      OAE    2 CBC  HAE
CONECT      CAU    3 CAV  CBC  CAO
CONECT      CAM    3 CAY  CAX  HAM
CONECT      CAY    3 CAM  CAK  CAZ
CONECT      CAK    3 CAY  CAF  HAK
CONECT      CAF    3 CAK  CAG  HAF
CONECT      CAG    3 CAF  CAL  HAG
CONECT      CAL    3 CAG  CAZ  HAL
CONECT      CAZ    3 CAY  CAL  SAS
CONECT      SAS    2 CAZ  CAX
CONECT      CAX    3 CAM  SAS  CAN
CONECT      CAN    4 CAX  OAQ HAN1 HAN2
CONECT      OAQ    2 CAV  CAN
CONECT      CAO    4 CAU  CAW HAO1 HAO2
CONECT      CAW    3 CAO  CAJ  SAR
CONECT      CAJ    3 CAW  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  SAR  HAI
CONECT      SAR    2 CAW  CAI
CONECT      HBB    1 CBB
CONECT      HAD    1 OAD
CONECT      HBA    1 CBA
CONECT      HAC    1 OAC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAE    1 OAE
CONECT      HAB    1 OAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    CB8             49
HETNAM     CB8 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHY
HETNAM   2 CB8 DROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
FORMUL      CB8    C21 H20 O6 S2

RESIDUE   CB9     46
CONECT      C      3 O    CA   H
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAP  SAQ  HB
CONECT      CAA    4 CAZ  HAA HAAA HAAB
CONECT      CAB    4 CAZ  HAB HABA HABB
CONECT      OAD    1 CAR
CONECT      OAE    1 CAS
CONECT      OAF    1 CAT
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAS HOAH
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CAU  HAM
CONECT      CAN    3 CAL  CAU  HAN
CONECT      NAP    3 CB   CAX HNAP
CONECT      SAQ    2 CB   CAZ
CONECT      CAR    3 OAD  OAG  CAX
CONECT      CAS    3 OAE  OAH  CAY
CONECT      CAT    3 N    OAF  CAY
CONECT      CAU    3 CAM  CAN  CAY
CONECT      CAX    4 NAP  CAR  CAZ  HAX
CONECT      CAY    4 CAS  CAT  CAU  HAY
CONECT      CAZ    4 CAA  CAB  SAQ  CAX
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAP    1 NAP
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
END   
HET    CB9             46
HETSYN     CB9 Bound form of Carbenicillin
HETNAM     CB9 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino
HETNAM   2 CB9 }-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyli
HETNAM   3 CB9 c acid
FORMUL      CB9    C17 H20 N2 O6 S1

RESIDUE   CBA     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 N1   C5   H6
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C5A  P
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    OA   CB   C
CONECT      OA     2 CA   HOA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C    HOT
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HOA    1 OA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HOT    1 OT
CONECT     HOD2    1 OD2
END   
HET    CBA             43
HETNAM     CBA N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE
FORMUL      CBA    C12 H17 N2 O11 P1

RESIDUE   CBB     63
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C10
CONECT      C8     3 N7   C9   C31
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    3 C10  C14  C18
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H161
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    3 C11  C17 H118
CONECT      C19    3 C17  N20  N21
CONECT      N20    3 C19 H201 H202
CONECT      N21    2 C19  H21
CONECT      C31    3 C8   O32  O49
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34 H331 H332
CONECT      C34    4 C33  C37  C41 H334
CONECT      C37    4 C34  C38  H37 H371
CONECT      C38    4 C37  C39  H38 H381
CONECT      C39    4 C38  C40  H39 H391
CONECT      C40    4 C39  C41  C42  H40
CONECT      C41    4 C34  C40 H411 H412
CONECT      C42    3 C40  N43  N44
CONECT      N43    3 C42 H431 H432
CONECT      N44    2 C42  H44
CONECT      O49    1 C31
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT     H118    1 C18
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H21    1 N21
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H334    1 C34
CONECT      H37    1 C37
CONECT     H371    1 C37
CONECT      H38    1 C38
CONECT     H381    1 C38
CONECT      H39    1 C39
CONECT     H391    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H44    1 N44
END   
HET    CBB             63
HETNAM     CBB 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 
HETNAM   2 CBB 3-CARBAMIMIDOYL-BENZYLESTER
FORMUL      CBB    C25 H31 N5 O2

RESIDUE   CBC     37
CONECT      F49    1 C46
CONECT      C46    4 F49  F50  F51  C41
CONECT      F50    1 C46
CONECT      F51    1 C46
CONECT      C41    3 C46  C42  C40
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C41  C45  S1
CONECT      S1     4 C40  O38  O39  N33
CONECT      O38    1 S1
CONECT      O39    1 S1
CONECT      N33    3 S1   N32  H33
CONECT      N32    3 N33  C39  H32
CONECT      C39    3 N32  O37  C54
CONECT      O37    1 C39
CONECT      C54    3 C39  C53  O40
CONECT      C53    3 C54  C50  H53
CONECT      O40    2 C54  C51
CONECT      C51    3 O40  C50  C52
CONECT      C50    3 C53  C51  C49
CONECT      C49    3 C50  C48  H49
CONECT      C52    3 C51  C47  H52
CONECT      C47    3 C52  C48  H47
CONECT      C48    3 C49  C47  CL1
CONECT      CL1    1 C48
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H33    1 N33
CONECT      H32    1 N32
CONECT      H53    1 C53
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H47    1 C47
END   
HET    CBC             37
HETNAM     CBC N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)B
HETNAM   2 CBC ENZENESULFONOHYDRAZIDE
FORMUL      CBC    C16 H10 Cl1 F3 N2 O4 S1

RESIDUE   CBD     71
CONECT      C1     3 SA   C2   C14
CONECT      SA     4 C1   O1A  O2A  O3A
CONECT      O1A    1 SA
CONECT      O2A    1 SA
CONECT      O3A    2 SA  HOA3
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C3   C11  C13
CONECT      C13    3 C12  C14  NB
CONECT      C14    3 C1   C13  H14
CONECT      NB     3 C13  CB5  HNB
CONECT      CB1    3 SB   CB2  CB6
CONECT      SB     4 CB1  O1B  O2B  O3B
CONECT      O1B    1 SB
CONECT      O2B    1 SB
CONECT      O3B    2 SB  HOB3
CONECT      CB2    3 CB1  CB3  NC
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 NB   CB4  CB6
CONECT      CB6    3 CB1  CB5  HB6
CONECT      NC     3 CB2  CC6  HNC
CONECT      NC1    2 CC2  CC6
CONECT      CC2    3 NC1  CL   NC3
CONECT      CL     1 CC2
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  NC5  ND
CONECT      NC5    2 CC4  CC6
CONECT      CC6    3 NC   NC1  NC5
CONECT      ND     3 CC4  CD2  HND
CONECT      CD1    3 SD   CD2  CD6
CONECT      SD     4 CD1  O1D  O2D  O3D
CONECT      O1D    1 SD
CONECT      O2D    1 SD
CONECT      O3D    2 SD  HOD3
CONECT      CD2    3 ND   CD1  CD3
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CD3  CD5  HD4
CONECT      CD5    3 CD4  CD6  HD5
CONECT      CD6    3 CD1  CD5  HD6
CONECT     HOA3    1 O3A
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      HNB    1 NB
CONECT     HOB3    1 O3B
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HNC    1 NC
CONECT      HND    1 ND
CONECT     HOD3    1 O3D
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HD6    1 CD6
END   
HET    CBD             71
HETNAM     CBD CIBACRON BLUE
FORMUL      CBD    C29 H20 Cl1 N7 O11 S3

RESIDUE   CBE     29
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   S4   C8
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C2   C6
CONECT      C8     3 C3   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CBE             29
HETSYN     CBE 5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID; CARBO
HETSYN   2 CBE XIN; CBX
HETNAM     CBE 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMI
HETNAM   2 CBE DE
FORMUL      CBE    C12 H13 N1 O2 S1

RESIDUE   CBF     28
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C7   C2
CONECT      O1     2 C1   HO1
CONECT      C7     3 C1   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    CBF             28
HETNAM     CBF C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CBF    C7 H13 N1 O7

RESIDUE   CBG     10
CONECT      C1     3 O1   C2   H11
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    CBG             10
HETNAM     CBG PROPANAL
FORMUL      CBG    C3 H6 O1

RESIDUE   CBH     32
CONECT      O11    2 C12  H11
CONECT      C12    3 O11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  N15  C16  H14
CONECT      N15    3 C14 H151 H152
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  S18 H171 H172
CONECT      S18    2 C17  C19
CONECT      C19    4 S18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H102
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23  H24
CONECT      H11    1 O11
CONECT      H14    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H102    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 O24
END   
HET    CBH             32
HETNAM     CBH S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
FORMUL      CBH    C9 H17 N1 O4 S1

RESIDUE   CBI     45
CONECT      C1     4 C2   O5   O4'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1   C4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    CBI             45
HETNAM     CBI CELLOBIOSE
FORMUL      CBI    C12 H22 O11

RESIDUE   CBJ     38
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N12
CONECT      C3     3 C2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   BR8  C9
CONECT      BR8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  N12
CONECT      N12    3 C2   C11  C13
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C22
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20  C22
CONECT      C22    3 C17  O21  C23
CONECT      C23    3 C14  C22  C24
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO26    1 O26
END   
HET    CBJ             38
HETNAM     CBJ 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]
HETNAM   2 CBJ -2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      CBJ    C18 H12 Br1 N1 O6

RESIDUE   CBK     45
CONECT      C1     4 C2   O5   O4'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1   C4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    CBK             45
HETNAM     CBK 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose
FORMUL      CBK    C12 H22 O11

RESIDUE   CBL     38
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O18  O19
CONECT      N11    3 C1   C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12 CL14 H131 H132
CONECT     CL14    1 C13
CONECT      C15    4 N11  C16 H151 H152
CONECT      C16    4 C15 CL17 H161 H162
CONECT     CL17    1 C16
CONECT      O18    1 C10
CONECT      O19    2 C10  HO9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO9    1 O19
END   
HET    CBL             38
HETNAM     CBL CHLORAMBUCIL
FORMUL      CBL    C14 H19 Cl2 N1 O2

RESIDUE   CBM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O2
END   
HET    CBM              8
HETNAM     CBM CARBOXYMETHYL GROUP
FORMUL      CBM    C2 H4 O2

RESIDUE   CBN     86
CONECT      C7     4 O1   H71  H72  H73
CONECT      C8     4 C24  H81  H82  H83
CONECT      C12    4 C24 H121 H122 H123
CONECT      C13    4 C21  C24  O1   H13
CONECT      C21    4 C13  C22  O2   H21
CONECT      C22    4 C21  C23  O11  H22
CONECT      C23    4 C22  O3   O4   H23
CONECT      C24    4 C8   C12  C13  O3
CONECT      CL1    1 C28
CONECT      C27    3 C28  C35  O4
CONECT      C28    3 CL1  C27  C4
CONECT      C4     3 C28  C32  O6
CONECT      C11    3 C31  O6   O7
CONECT      C31    3 C11  C9   N1
CONECT      C9     3 C31  C32  O5
CONECT      C32    3 C4   C9   C33
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      C14    3 C15  N1   O8
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  O9
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C25    4 C17  C26 H251 H252
CONECT      C26    3 C25  C29  H26
CONECT      C29    3 C26  C30  C34
CONECT      C30    4 C29 H301 H302 H303
CONECT      C34    4 C29 H341 H342 H343
CONECT      N1     3 C31  C14  HN1
CONECT      O1     2 C7   C13
CONECT      O2     2 C21  C10
CONECT      O3     2 C23  C24
CONECT      O4     2 C23  C27
CONECT      O5     2 C9   H5
CONECT      O6     2 C4   C11
CONECT      O7     1 C11
CONECT      O8     1 C14
CONECT      O9     2 C18  H9
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N2   C10
CONECT      N2     3 C3   C5   HN2
CONECT      C5     3 C1   N2   C6
CONECT      C6     4 C5   H61  H62  H63
CONECT      C10    3 O2   C3   O10
CONECT      O10    1 C10
CONECT      O11    2 C22  H11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HN1    1 N1
CONECT      H5     1 O5
CONECT      H9     1 O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 O11
END   
HET    CBN             86
HETNAM     CBN CLOROBIOCIN
FORMUL      CBN    C35 H37 Cl1 N2 O11

RESIDUE   CBO     91
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C24  C25
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C26
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C8   C13  C15  C27
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C28
CONECT      C18    4 C13  C17  C20  H18
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C33  C34
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C17  C22 H231 H232
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C4  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C14 H271 H272 H273
CONECT      C28    4 C17 H281 H282 H283
CONECT      C29    3 C30  O3   O29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O32  O33
CONECT      C33    3 C21  O34  O35
CONECT      C34    4 C21 H341 H342 H343
CONECT      O3     2 C3   C29
CONECT      O11    1 C11
CONECT      O29    1 C29
CONECT      O32    1 C32
CONECT      O33    2 C32  H33
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H33    1 O33
CONECT      H35    1 O35
END   
HET    CBO             91
HETNAM     CBO CARBENOXOLONE
FORMUL      CBO    C34 H50 O7

RESIDUE   CBP     48
CONECT      O1     2 N2  HO1I
CONECT      N2     3 O1   C3  HN21
CONECT      C3     3 N2   O4   C5
CONECT      O4     1 C3
CONECT      C5     4 C3   C6  HC51 HC52
CONECT      C6     4 C5   C7   C11  S12
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   O9  HC81 HC82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      S12    4 C6   O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 S12  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      O21    2 C18  C22
CONECT      C22    3 O21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 CL28
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26 H271
CONECT     CL28    1 C25
CONECT     HO1I    1 O1
CONECT     HN21    1 N2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
END   
HET    CBP             48
HETNAM     CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-
HETNAM   2 CBP PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
FORMUL      CBP    C19 H20 Cl1 N1 O6 S1

RESIDUE   CBQ     26
CONECT      O1     2 P1   HO1
CONECT      P1     4 O1   O2   O3   C1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      C1     4 P1   N1   P2   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C6
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      P2     4 C1   O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     2 P2   HO6
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    CBQ             26
HETSYN     CBQ [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPH
HETSYN   2 CBQ ONATE
HETNAM     CBQ [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHO
HETNAM   2 CBQ NIC ACID
FORMUL      CBQ    C6 H9 Cl1 N2 O6 P2

RESIDUE   CBR     34
CONECT      BR     1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 BR   C6   C4
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CBR             34
HETNAM     CBR 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CBR    C9 H13 Br1 N3 O7 P1

RESIDUE   CBS     57
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  N2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H61A H62A
CONECT      C7A    3 C8A  N2A  O7A
CONECT      C8A    4 C7A H81A H82A H83A
CONECT      N2A    3 C2A  C7A HN2A
CONECT      O1A    2 C1A  C4B
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      O7A    1 C7A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  N2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H61B H62B
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B H81B H82B H83B
CONECT      N2B    3 C2B  C7B HN2B
CONECT      O1B    2 C1B HO1B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      O7B    1 C7B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H61A    1 C6A
CONECT     H62A    1 C6A
CONECT     H81A    1 C8A
CONECT     H82A    1 C8A
CONECT     H83A    1 C8A
CONECT     HN2A    1 N2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H61B    1 C6B
CONECT     H62B    1 C6B
CONECT     H81B    1 C8B
CONECT     H82B    1 C8B
CONECT     H83B    1 C8B
CONECT     HN2B    1 N2B
CONECT     HO1B    1 O1B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
END   
HET    CBS             57
HETNAM     CBS DI(N-ACETYL-D-GLUCOSAMINE)
FORMUL      CBS    C16 H28 N2 O11

RESIDUE   CBT     35
CONECT      CL3    1 C29
CONECT      C29    3 CL3  C28  C27
CONECT      C28    3 C29  C26  H28
CONECT      C26    3 C28  C22  H26
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C27  C22  H25
CONECT      C22    3 C26  C25  C17
CONECT      C17    4 C22  N13 H171 H172
CONECT      N13    3 C17  C16  C1
CONECT      C16    3 N13  N18  N19
CONECT      N18    2 C16  N20
CONECT      N20    3 N18  N21  H20
CONECT      N21    2 N20  N19
CONECT      N19    2 C16  N21
CONECT      C1     4 N13  C2   H11  H12
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   CL8  C6
CONECT      CL8    1 C7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C2   C6   H4
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 N20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
END   
HET    CBT             35
HETNAM     CBT N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
FORMUL      CBT    C15 H13 Cl2 N5

RESIDUE   CBU     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   OXT  H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O6     2 C6   HE
CONECT      OXT    2 C5   HOT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 O2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT      HOT    1 OXT
CONECT      HE     1 O6
END   
HET    CBU             24
HETNAM     CBU (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL
FORMUL      CBU    C6 H12 O6

RESIDUE   CBV     35
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H6     1 C6
END   
HET    CBV             35
HETNAM     CBV 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      CBV    C9 H13 Br1 N3 O8 P1

RESIDUE   CBW     80
CONECT      C1     4 C2   C10 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C24  C25
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9   C14  C26
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C8   C13  C15  C27
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C23  C28
CONECT      C18    4 C13  C17  C20  H18
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C33  C34
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C17  C22 H231 H232
CONECT      C24    4 C4  H241 H242 H243
CONECT      C25    4 C4  H251 H252 H253
CONECT      C26    4 C8  H261 H262 H263
CONECT      C27    4 C14 H271 H272 H273
CONECT      C28    4 C17 H281 H282 H283
CONECT      C33    3 C21  O34  O35
CONECT      C34    4 C21 H341 H342 H343
CONECT      O3     2 C3   HA
CONECT      O11    1 C11
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H9     1 C9
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 O35
END   
HET    CBW             80
HETNAM     CBW (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC
HETNAM   2 CBW  ACID
FORMUL      CBW    C30 H46 O4

RESIDUE   CBX      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    CBX              5
HETNAM     CBX CARBOXY GROUP
FORMUL      CBX    C1 H2 O2

RESIDUE   CBY    140
CONECT      N59    3 C57  C71 HN59
CONECT      C57    3 N59  O58  C56
CONECT      O58    1 C57
CONECT      C56    4 C57  C55  H56 H56A
CONECT      C55    4 C56  C17  H55 H55A
CONECT      C17    4 C55  C54  C18  C16
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C18  N24  C1   H19
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 HN62 HN6A
CONECT      O63    1 C61
CONECT      C16    3 C17  N24  C15
CONECT      N24    3 C19  C16  CO
CONECT      C15    3 C16  C53  C14
CONECT      C53    4 C15  H53 H53A H53B
CONECT      C14    3 C15  C13  N23
CONECT      C13    4 C14  C48  C12  H13
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    3 C49  N52  O51
CONECT      N52    3 C50 HN52 HN5B
CONECT      O51    1 C50
CONECT      C12    4 C13  C46  C47  C11
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C11    3 C12  N23  C10
CONECT      N23    3 C14  C11  CO
CONECT      C10    3 C11  C9  H311
CONECT      C9     3 C10  C8   N22
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  N45  O44
CONECT      N45    3 C43 HN45 HN4A
CONECT      O44    1 C43
CONECT      C7     4 C8   C36  C37  C6
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  N40  O39
CONECT      N40    3 C38 HN40 HN4B
CONECT      O39    1 C38
CONECT      C6     3 C7   N22  C5
CONECT      N22    3 C9   C6   CO
CONECT      C5     3 C6   C35  C4
CONECT      C35    4 C5   H35 H35A H35B
CONECT      C4     3 C5   C3   N21
CONECT      C3     4 C4   C30  C2   H3
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 HN33 HN3A
CONECT      O34    1 C32
CONECT      C2     4 C3   C25  C1   C26
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C1     4 C19  C2   C20  N21
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 C4   C1   CO
CONECT      CO     4 N24  N23  N22  N21
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      C71    4 N59  C72  H67  H68
CONECT      C72    4 C71  C73  O8   H69
CONECT      C73    4 C72  H70  H71  H72
CONECT      O8     2 C72  H73
CONECT     HN59    1 N59
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H13    1 C13
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     HN52    1 N52
CONECT     HN5B    1 N52
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT     H311    1 C10
CONECT      H8     1 C8
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT     HN4A    1 N45
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN40    1 N40
CONECT     HN4B    1 N40
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H67    1 C71
CONECT      H68    1 C71
CONECT      H69    1 C72
CONECT      H70    1 C73
CONECT      H71    1 C73
CONECT      H72    1 C73
CONECT      H73    1 O8
END   
HET    CBY            140
HETNAM     CBY COB(II)INAMIDE
FORMUL      CBY    C48 H72 Co1 N11 O8 1+

RESIDUE   CBZ     18
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    C1'
CONECT      C1'    4 O2   C1  H1'1 H1'2
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 C
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CBZ             18
HETNAM     CBZ CARBOBENZOXY GROUP
FORMUL      CBZ    C8 H8 O2

RESIDUE   CC0     81
CONECT      P1     4 OR1  OR2  O10  C8
CONECT      OR1    2 P1   HR1
CONECT      OR2    1 P1
CONECT      O10    2 P1   H10
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C3  HN11
CONECT      C0     4 C3   N2   C4  HC01
CONECT      C3     3 N1   C0   O2
CONECT      O2     1 C3
CONECT      N2     3 C0   C12 HN21
CONECT      C4     4 C0   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C7     3 C5   C9  HC71
CONECT      C8     3 P1   C6   C10
CONECT      C9     3 C7   C10 HC91
CONECT      C10    3 C8   C9   O3
CONECT      O3     2 C10  C28
CONECT      C11    4 C1  H111 H112 H113
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      O5     2 C17  C20
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT      C28    4 O3   C29 H281 H282
CONECT      C29    3 C28  O7   O8
CONECT      O7     1 C29
CONECT      O8     2 C29  HXT
xxCONECT      HR1    1 OR1
xxCONECT      H10    1 O10
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HC01    1 C0
CONECT     HN21    1 N2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HXT    1 O8
END   
HET    CC0             81
HETNAM     CC0 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY
HETNAM   2 CC0 -PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-AC
HETNAM   3 CC0 ETIC ACID
FORMUL      CC0    C29 H38 N3 O10 P1

RESIDUE   CC1     86
CONECT      C1     4 N1   C11  C14 HC11
CONECT      N1     3 C1   C2  HN11
CONECT      C2     3 N1   CO   O3
CONECT      CO     4 C2   N2   C4  HCO1
CONECT      N2     3 CO   C12 HN21
CONECT      C12    3 N2   C13  O4
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     1 C12
CONECT      C4     4 CO   C5  HC41 HC42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C8  HC61
CONECT      C8     3 C6   P2   C10
CONECT      P2     4 C8   OR1  OR2  OR3
CONECT      OR1    2 P2  HR11
CONECT      OR2    1 P2
CONECT      OR3    2 P2  HR31
CONECT      C10    3 C8   P1   C9
CONECT      P1     4 C10  OR4  OR5  OR6
CONECT      OR4    2 P1  HR41
CONECT      OR5    2 P1  HR51
CONECT      OR6    1 P1
CONECT      C9     3 C10  C7  HC91
CONECT      C7     3 C5   C9  HC71
CONECT      O3     1 C2
CONECT      C11    4 C1   C30 H111 H112
CONECT      C30    4 C11  C28 H301 H302
CONECT      C28    4 C30  C31 H281 H282
CONECT      C31    4 C28  C19 H311 H312
CONECT      C19    3 C31  C18  C14
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C18  O5   C16
CONECT      O5     2 C17  C20
CONECT      C20    4 O5   C21 H201 H202
CONECT      C21    4 C20  C22  C26 H211
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C21  C25 H261 H262
CONECT      C16    3 C17  C15  C27
CONECT      C15    3 C16  C14 H151
CONECT      C14    3 C1   C19  C15
CONECT      C27    3 C16  N3   O6
CONECT      N3     3 C27 HN31 HN32
CONECT      O6     1 C27
CONECT     HC11    1 C1
CONECT     HN11    1 N1
CONECT     HCO1    1 CO
CONECT     HN21    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC61    1 C6
xxCONECT     HR11    1 OR1
xxCONECT     HR31    1 OR3
xxCONECT     HR41    1 OR4
xxCONECT     HR51    1 OR5
CONECT     HC91    1 C9
CONECT     HC71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H151    1 C15
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CC1             86
HETNAM     CC1 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,
HETNAM   2 CC1 7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHY
HETNAM   3 CC1 L]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
FORMUL      CC1    C30 H41 N3 O10 P2

RESIDUE   CC2     43
CONECT      C1     3 C2   C6   C11
CONECT      O1     2 C10  HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C3   C8
CONECT      C3     3 C2   O2   C4
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      O7     1 C8
CONECT      C8     3 O2   O7   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 O1   C4   C9
CONECT      C11    4 C1   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    4 C9   C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C23
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    CC2             43
HETNAM     CC2 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chr
HETNAM   2 CC2 omen-2-one
FORMUL      CC2    C22 H18 O3

RESIDUE   CC3     48
CONECT      O27    1 C26
CONECT      C26    3 O27  C28  N25
CONECT      C28    4 C26  C30  C29  H28
CONECT      C30    4 C28  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      N25    3 C26  C21 HN25
CONECT      C21    3 N25  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N18
CONECT      N18    3 C19  C16 HN18
CONECT      C16    3 N18  N15  N17
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      N17    2 C16  C12
CONECT      C12    3 C13  N17  N11
CONECT      N11    3 C12  C1  HN11
CONECT      C1     3 N11  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   F10  F9   F8
CONECT      F10    1 C7
CONECT      F9     1 C7
CONECT      F8     1 C7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN25    1 N25
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN18    1 N18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CC3             48
HETNAM     CC3 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-
HETNAM   2 CC3 YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
FORMUL      CC3    C21 H18 F3 N5 O1

RESIDUE   CC4     13
CONECT      C4     3 O1   C2   OXT
CONECT      O1     1 C4
CONECT      C2     3 C4   C3   C1
CONECT      C3     3 C2  H31C H32C
CONECT      C1     4 C2   SE  H11C H12C
CONECT      SE     2 C1   HSE
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HSE    1 SE
CONECT      OXT    2 C4   HXT
CONECT      HXT    1 OXT
END   
HET    CC4             13
HETNAM     CC4 2-(SELANYLMETHYL)PROP-2-ENOIC ACID
FORMUL      CC4    C4 H6 O2 Se1

RESIDUE   CC5     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2'  HA
CONECT      O3'    2 C3'  HB
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CC5             28
HETNAM     CC5 BETA-D-ERYTHROFURANOSYL-ADENOSINE
FORMUL      CC5    C9 H11 N5 O3

RESIDUE   CC7     32
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O2P  O1P  O3'
CONECT      O2P    2 P   HO2P
CONECT      O1P    1 P
CONECT      O3'    2 P    C3'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    CC7             32
HETNAM     CC7 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetr
HETNAM   2 CC7 ahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimi
HETNAM   3 CC7 din-2(1H)-one
FORMUL      CC7    C9 H12 N3 O7 P1

RESIDUE   CC8     15
CONECT      O1     1 C4
CONECT      C4     3 O1   C2   OXT
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   S   H11C H12C
CONECT      S      2 C1   H
CONECT      C3     4 C2  H31C H32C H33C
CONECT      OXT    2 C4   HXT
CONECT      H2     1 C2
CONECT      HXT    1 OXT
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H      1 S
END   
HET    CC8             15
HETNAM     CC8 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
FORMUL      CC8    C4 H8 O2 S1

RESIDUE   CCA     44
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    4 C10  C14  C24  H13
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H13    1 N12
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    CCA             44
HETSYN     CCA COCAINE
HETNAM     CCA 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARB
HETNAM   2 CCA OXYLIC ACID METHYL ESTER
FORMUL      CCA    C17 H22 N1 O4 1+

RESIDUE   CCB     29
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   O3   H2
CONECT      O3     1 C2
CONECT      C5     4 N1   C7   C10  H5
CONECT      C6     4 N1   C20  C22  H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C20    4 C6   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C6   C21 H221 H222
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    CCB             29
HETSYN     CCB N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
HETNAM     CCB CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE
FORMUL      CCB    C10 H17 N1 O1

RESIDUE   CCC     37
CONECT      PC     4 O1C  O2C  O3'  O2'
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PC   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 PC   C2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOC2    1 O2C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CCC             37
HETNAM     CCC CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
FORMUL      CCC    C9 H13 N3 O10 P2

RESIDUE   CCD     30
CONECT      O7     2 C5   HO7
CONECT      C5     4 O7   C6   C4   HXT
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C9   C10  C8
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1   H81  H82  H83
CONECT      HO7    1 O7
CONECT      HXT    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CCD             30
HETNAM     CCD (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
FORMUL      CCD    C8 H20 N1 O1 1+

RESIDUE   CCE     25
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   O7   N6
CONECT      O7     1 C5
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H101 H102 H103
CONECT      N6     3 C5  H6N1 H6N2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    CCE             25
HETSYN     CCE CARBAMYL-CHOLINE
HETNAM     CCE 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM
FORMUL      CCE    C6 H15 N2 O2 1+

RESIDUE   CCH     73
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OBB  HAB
CONECT      OBB    1 CAB
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO1D    1 O1D
END   
HET    CCH             73
HETSYN     CCH CLOROCRUORO HEM
HETNAM     CCH [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-POR
HETNAM   2 CCH PHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON
FORMUL      CCH    C33 H30 Fe1 N4 O5

RESIDUE   CCI    120
CONECT      C1D    4 C2D  OCD  OD   H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  OD   H5D
CONECT      C6D    4 C5D H6D1 H6D2 H6D3
CONECT      OCD    2 C1D  C4C
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D  C7D
CONECT      O4D    2 C4D HOD4
CONECT      OD     2 C1D  C5D
CONECT      C7D    4 O3D H7D1 H7D2 H7D3
CONECT      C3C    3 C4C  C2C  I
CONECT      C4C    3 OCD  C3C  C5C
CONECT      C5C    3 C4C  C6C  O5C
CONECT      C6C    3 C5C  C1C  O6C
CONECT      C1C    3 C6C  C2C  CBC
CONECT      C2C    3 C3C  C1C  C7C
CONECT      I      1 C3C
CONECT      O5C    2 C5C  C8C
CONECT      C8C    4 O5C H8C1 H8C2 H8C3
CONECT      O6C    2 C6C  C9C
CONECT      C9C    4 O6C H9C1 H9C2 H9C3
CONECT      C7C    4 C2C H7C1 H7C2 H7C3
CONECT      CBC    3 C1C  OBC  SBC
CONECT      OBC    1 CBC
CONECT      SBC    2 CBC  C4B
CONECT      C1B    4 C2B  OAB  OB   H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 SBC  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  OB   H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      OAB    2 C1B  NAB
CONECT      O3B    2 C3B HOB3
CONECT      OB     2 C1B  C5B
CONECT      C1A    4 C2A  ORA  OA   H1A
CONECT      C2A    4 C1A  C3A  OEA  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  NAB  H4A
CONECT      C5A    4 C4A  C6A  OA   H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      ORA    2 C1A  CAN
CONECT      OEA    2 C2A  C1E
CONECT      O3A    2 C3A HOA3
CONECT      NAB    3 OAB  C4A  HAB
CONECT      OA     2 C1A  C5A
CONECT      CAN    4 ORA HAN1 HAN2 HAN3
CONECT      C1E    4 OEA  C2E  OE   H1E
CONECT      C2E    4 C1E  C3E H2E1 H2E2
CONECT      C3E    4 C2E  C4E  O3E  H3E
CONECT      C4E    4 C3E  C5E  N4E  H4E
CONECT      C5E    4 C4E  OE  H5E1 H5E2
CONECT      O3E    2 C3E  C6E
CONECT      C6E    4 O3E H6E1 H6E2 H6E3
CONECT      N4E    3 C4E  C7E HNE2
CONECT      C7E    4 N4E  C8E H7E1 H7E2
CONECT      C8E    4 C7E H8E1 H8E2 H8E3
CONECT      OE     2 C1E  C5E
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     H6D3    1 C6D
CONECT     HOD2    1 O2D
CONECT     HOD4    1 O4D
CONECT     H7D1    1 C7D
CONECT     H7D2    1 C7D
CONECT     H7D3    1 C7D
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT     H9C3    1 C9C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     HOB3    1 O3B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     HOA3    1 O3A
CONECT      HAB    1 NAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H1E    1 C1E
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H6E3    1 C6E
CONECT     HNE2    1 N4E
CONECT     H7E1    1 C7E
CONECT     H7E2    1 C7E
CONECT     H8E1    1 C8E
CONECT     H8E2    1 C8E
CONECT     H8E3    1 C8E
END   
HET    CCI            120
HETNAM     CCI CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
FORMUL      CCI    C38 H61 I1 N2 O17 S1

RESIDUE   CCK     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N15
CONECT      C6     3 N1   C5   H6
CONECT      N13    3 C3   C17  N20
CONECT      N15    3 C5   C26  C29
CONECT      C17    3 N13  C18  C38
CONECT      C18    3 C17  C19  C35
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 N13  C19
CONECT      C26    3 N15  C27  H26
CONECT      C27    3 C26  C28  C57
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 N15  C28  H29
CONECT      C35    3 C18  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  N44
CONECT      C38    3 C17  C37  H38
CONECT      N44    3 C37  C46 HN44
CONECT      C46    4 N44  C48  C51  H46
CONECT      C48    4 C46  H48 H48A H48B
CONECT      C51    4 C46  H51 H51A H51B
CONECT      C57    4 C27  C59  H57 H57A
CONECT      C59    3 C57  O61  O63
CONECT      O61    1 C59
CONECT      O63    2 C59 HO63
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN44    1 N44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO63    1 O63
END   
HET    CCK             48
HETNAM     CCK [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin
HETNAM   2 CCK -2-yl)-1H-pyrrol-3-yl]acetic acid
FORMUL      CCK    C20 H20 N6 O2

RESIDUE   CCL     40
CONECT      CAK    4 CAG  CAR HAK1 HAK2
CONECT      CAG    4 CAK  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAL HAH1 HAH2
CONECT      CAL    4 CAH  CAR HAL1 HAL2
CONECT      CAR    4 CAK  CAL  OAN  HAR
CONECT      OAN    2 CAR  CAP
CONECT      CAP    3 OAN  OAC  NAM
CONECT      OAC    1 CAP
CONECT      NAM    3 CAP  CAI HNAM
CONECT      CAI    4 NAM  CAE HAI1 HAI2
CONECT      CAE    4 CAI  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CB  HAF1 HAF2
CONECT      CB     4 CAF  CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAR    1 CAR
CONECT     HNAM    1 NAM
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    CCL             40
HETNAM     CCL N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE
FORMUL      CCL    C12 H22 N2 O4

RESIDUE   CCM     21
CONECT      CH2    4 CA  HH21 HH22 HH23
CONECT      CA     4 CH2  CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CB2    4 CA   CG2 HB21 HB22
CONECT      CG1    4 CB1  CG2 HG11 HG12
CONECT      CG2    4 CB2  CG1 HG21 HG22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HXT    1 OXT
END   
HET    CCM             21
HETNAM     CCM 1-METHYL-1-CARBOXY-CYCLOPENTANE
FORMUL      CCM    C7 H12 O2

RESIDUE   CCN      6
CONECT      N      1 C1
CONECT      C1     2 N    C2
CONECT      C2     4 C1   H21  H22  H23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CCN              6
HETNAM     CCN ACETONITRILE
FORMUL      CCN    C2 H3 N1

RESIDUE   CCO     24
CONECT      C1     3 C2   C6   C1A
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C1   C5   HC6
CONECT      CL5    1 C5
CONECT      O1     2 C2A  N2
CONECT      C2A    3 O1   S3   N3
CONECT      S3     2 C2A  C1B
CONECT      N3     2 C2A  C1A
CONECT      C1A    3 C1   N3   N2
CONECT      N2     2 O1   C1A
CONECT      C1B    4 S3   C   H1B1 H1B2
CONECT      C      3 C1B  O2   O3
CONECT      O2     2 C    HO2
CONECT      O3     1 C
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      HO2    1 O2
END   
HET    CCO             24
HETNAM     CCO CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
FORMUL      CCO    C10 H7 Cl1 N2 O3 S1

RESIDUE   CCP     19
CONECT      P      4 O1P  O2P  O3P  C1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1     4 P    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CCP             19
HETNAM     CCP BUTYLPHOSPHONATE
FORMUL      CCP    C4 H11 O3 P1

RESIDUE   CCQ    107
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1P
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     4 C4   C5C  C5B  C5A
CONECT      C5C    4 N5  H5C1 H5C2 H5C3
CONECT      C5B    4 N5  H5B1 H5B2 H5B3
CONECT      C5A    4 N5  H5A1 H5A2 H5A3
CONECT      O3     2 C3   HO3
CONECT      S1P    2 C1   C2P
CONECT      C2P    4 S1P  C3P  H11  H12
CONECT      C3P    4 C2P  N4P  H31  H32
CONECT      N4P    3 C3P  C5P  HN4
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6P    4 C5P  C7P  H61  H62
CONECT      C7P    4 C6P  N8P  H71  H72
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H10
CONECT      OAP    2 CAP  H1
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5D
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5D    2 P1A  C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      O7A    1 P3D
CONECT      O8A    2 P3D  HO8
CONECT      O9A    2 P3D  HO9
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D  H4
CONECT      C1D    4 C2D  O4D  N9A  H1'
CONECT      O4D    2 C4D  C1D
CONECT      N9A    3 C1D  C4A  C8A
CONECT      C4A    3 N9A  C5X  N3A
CONECT      C5X    3 C4A  N7A  C6A
CONECT      N7A    2 C5X  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C6A    3 C5X  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C4A  C2A
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      HO3    1 O3
CONECT      H11    1 C2P
CONECT      H12    1 C2P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      HN4    1 N4P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      HN8    1 N8P
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H2'    1 C2D
CONECT      H4     1 O2D
CONECT      H1'    1 C1D
CONECT      H8     1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
END   
HET    CCQ            107
HETSYN     CCQ O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-O
HETSYN   2 CCQ XO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3
HETSYN   3 CCQ -HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIO
HETSYN   4 CCQ XO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSIN
HETSYN   5 CCQ E
HETNAM     CCQ L-CARNITINYL-COA INNER SALT
FORMUL      CCQ    C28 H49 N8 O18 P3 S1

RESIDUE   CCR     81
CONECT      S20    4 O21  O22  C11  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C11    3 S20  C12  C16
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O11
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15  C10
CONECT      C17    4 C12 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C10    4 C16 H101 H102 H103
CONECT      O11    2 C14  C19
CONECT      C19    4 O11 H191 H192 H193
CONECT      N23    3 S20  C30 H231
CONECT      C30    4 N23  C35  C31 H301
CONECT      C35    3 C30  O36  N40
CONECT      O36    1 C35
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 H341
CONECT      N40    3 C35  C41 H401
CONECT      C41    4 N40  C42  C44 H411
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C51 H441 H442
CONECT      C51    3 C44  C52  C56
CONECT      C52    3 C51  C53 H521
CONECT      C56    3 C51  C55 H561
CONECT      C53    3 C52  C54 H531
CONECT      C55    3 C56  C54 H551
CONECT      C54    3 C53  C55  C57
CONECT      C57    3 C54  N59  N58
CONECT      N59    2 C57 H591
CONECT      N58    3 C57 H581 H582
CONECT      N60    3 C42  C61  C65
CONECT      C61    4 N60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 N60  C64 H651 H652
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H231    1 N23
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 O34
CONECT     H401    1 N40
CONECT     H411    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H521    1 C52
CONECT     H561    1 C56
CONECT     H531    1 C53
CONECT     H551    1 C55
CONECT     H591    1 N59
CONECT     H581    1 N58
CONECT     H582    1 N58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
END   
HET    CCR             81
HETSYN     CCR CRC200 (CHIRON-BEHRING)
HETNAM     CCR [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPAR
HETNAM   2 CCR TYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE
FORMUL      CCR    C29 H39 N5 O7 S1

RESIDUE   CCS     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ1  OZ2
CONECT      OZ1    1 CE
CONECT      OZ2    2 CE   HZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ2    1 OZ2
CONECT      HXT    1 OXT
END   
HET    CCS             20
HETNAM     CCS CARBOXYMETHYLATED CYSTEINE
FORMUL      CCS    C5 H9 N1 O4 S1

RESIDUE   CCT     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      C12    2 C2   N13
CONECT      N13    1 C12
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  C25
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C19 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CCT             41
HETNAM     CCT 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}TH
HETNAM   2 CCT IOPHENE-2-CARBOXYLIC ACID
FORMUL      CCT    C19 H14 N2 O4 S2

RESIDUE   CCU     16
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 O4   O3   C5
CONECT      O4     1 C6
CONECT      O3     2 C6   HO3
CONECT      C5     3 C4   C6   H5
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    CCU             16
HETSYN     CCU CIS,CIS-MUCONIC ACID
HETNAM     CCU (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID
FORMUL      CCU    C6 H6 O4

RESIDUE   CCV     29
CONECT      N1     3 C1   C5   H1
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 N1   C3   C11
CONECT      C11    4 C5   C12 H112 H111
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O3  H132 H131
CONECT      C14    4 C12  O4  H142 H141
CONECT      O3     2 C13  H3
CONECT      O4     2 C14  H4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H3     1 O3
CONECT      H4     1 O4
END   
HET    CCV             29
HETSYN     CCV 6-(DIHYDROXY-ISOBUTYL)-THYMINE
HETNAM     CCV 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3
HETNAM   2 CCV H)-PYRIMIDINEDIONE
FORMUL      CCV    C9 H14 N2 O4

RESIDUE   CCX     63
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   N9
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C11
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C1   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C2   C8   HN9
CONECT      C10    4 C7   C13  H10 H10A
CONECT      C11    2 C5   N12
CONECT      N12    1 C11
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N20  H15 H15A
CONECT      C16    4 C17  C18  H16 H16A
CONECT      C17    4 C16  C19  N22  H17
CONECT      C18    4 C16  N20  H18 H18A
CONECT      C19    4 C17  C21  H19 H19A
CONECT      N20    3 C15  C18  C21
CONECT      C21    4 C19  N20  H21 H21A
CONECT      N22    3 C17  C23 HN22
CONECT      C23    3 N22  C24  O35
CONECT      C24    3 C23  C28  C29
CONECT      C25    3 C26  C27  H25
CONECT      C26    3 C25  C28  C30
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C24  C26  N32
CONECT      C29    3 C24  C27  H29
CONECT      C30    3 C26  C31  C33
CONECT      C31    3 C30  N32  H31
CONECT      N32    3 C28  C31 HN32
CONECT      C33    2 C30  N34
CONECT      N34    1 C33
CONECT      O35    1 C23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN32    1 N32
END   
HET    CCX             63
HETSYN     CCX 3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-i
HETSYN   2 CCX ndol-3-yl)-butyl]-piperidin-4-yl}-amide
HETNAM     CCX 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-
HETNAM   2 CCX 4-yl}-1H-indole-7-carboxamide
FORMUL      CCX    C28 H28 N6 O1

RESIDUE   CCY     41
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  SG  HB11 HB12
CONECT      SG     2 CB1  HSG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      OXT    2 C3   HXT
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HSG    1 SG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    CCY             41
HETNAM     CCY 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ET
HETNAM   2 CCY HANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
FORMUL      CCY    C14 H19 N3 O4 S1

RESIDUE   CCZ     35
CONECT      P      4 C8   OP1  OP2  OP3
CONECT      C1     3 N1   C2   N2
CONECT      N1     2 C1   HN1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C1   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 P    C5   H8   H8A
CONECT      C01    3 C02  C06  OP2
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      OP1    1 P
CONECT      OP2    2 P    C01
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
xxCONECT     HOP3    1 OP3
END   
HET    CCZ             35
HETSYN     CCZ phenyl Benzamidine Phosphonate
HETNAM     CCZ phenyl (4-carbamimidoylbenzyl)phosphonate
FORMUL      CCZ    C14 H15 N2 O3 P1

RESIDUE    CD      1
END   
HET    CD               1
HETNAM     CD  CADMIUM ION
FORMUL      CD     Cd1 2+

RESIDUE   CD1      4
CONECT      CD     1 O1
CONECT      O1     3 CD  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    CD1              4
HETNAM     CD1 CADMIUM ION, 1 WATER COORDINATED
FORMUL      CD1    Cd1 H2 O1 2+

RESIDUE   CD2     44
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C5   C9
CONECT      C11    3 C8   N12  C16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C18  N19
CONECT      C18    3 C17  C21  H18
CONECT      N19    2 C17  N20
CONECT      N20    3 N19  C21  C24
CONECT      C21    3 C18  N20  C22
CONECT      C22    3 C21  O25  O27
CONECT      C23    4 C24  N26  H23 H23A
CONECT      C24    4 N20  C23  H24 H24A
CONECT      O25    2 C22 HO25
CONECT      N26    3 C23 HN26 HN2A
CONECT      O27    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
END   
HET    CD2             44
HETNAM     CD2 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-p
HETNAM   2 CD2 yrazole-5-carboxylic acid
FORMUL      CD2    C20 H17 N5 O2

RESIDUE   CD3     10
CONECT      CD     3 O1   O2   O3
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    CD3             10
HETNAM     CD3 CADMIUM ION, 3 WATERS COORDINATED
FORMUL      CD3    Cd1 H6 O3 2+

RESIDUE   CD4    210
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   C9   H16  H17
CONECT      C9     4 C8   C10  H18  H19
CONECT      C10    4 C9   C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      C12    4 C11  C13  H24  H25
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    3 C13  O1   O2
CONECT      O1     1 C14
CONECT      O2     2 C14  C15
CONECT      C15    4 O2   C16  C28  H28
CONECT      C16    4 C15  O3   H29  H30
CONECT      O3     2 C16  C17
CONECT      C17    3 O3   O4   C18
CONECT      O4     1 C17
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    4 C24  C26  H45  H46
CONECT      C26    4 C25  C27  H47  H48
CONECT      C27    4 C26  C60  H49  H50
CONECT      C28    4 C15  O5   H51  H52
CONECT      O5     2 C28  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1  H125
CONECT      O7     1 P1
CONECT      O8     2 P1   C29
CONECT      C29    4 O8   C30  H53  H54
CONECT      C30    4 C29  O9   C31  H55
CONECT      O9     2 C30  H56
CONECT      C31    4 C30  O10  H57  H58
CONECT      O10    2 C31  P2
CONECT      P2     4 O10  O11  O12  O13
CONECT      O11    2 P2  H126
CONECT      O12    1 P2
CONECT      O13    2 P2   C32
CONECT      C32    4 O13  C33  H59  H60
CONECT      C33    4 C32  C34  O16  H61
CONECT      C34    4 C33  O14  H62  H63
CONECT      O14    2 C34  C35
CONECT      C35    3 O14  O15  C36
CONECT      O15    1 C35
CONECT      C36    4 C35  C37  H64  H65
CONECT      C37    4 C36  C38  H66  H67
CONECT      C38    4 C37  C39  H68  H69
CONECT      C39    4 C38  C40  H70  H71
CONECT      C40    4 C39  C41  H72  H73
CONECT      C41    4 C40  C42  H74  H75
CONECT      C42    4 C41  C43  H76  H77
CONECT      C43    4 C42  C44  H78  H79
CONECT      C44    4 C43  C45  H80  H81
CONECT      C45    4 C44  C63  H82  H83
CONECT      O16    2 C33  C46
CONECT      C46    3 O16  O17  C47
CONECT      O17    1 C46
CONECT      C47    4 C46  C48  H84  H85
CONECT      C48    4 C47  C49  H86  H87
CONECT      C49    4 C48  C50  H88  H89
CONECT      C50    4 C49  C51  H90  H91
CONECT      C51    4 C50  C52  H92  H93
CONECT      C52    4 C51  C53  H94  H95
CONECT      C53    4 C52  C54  H96  H97
CONECT      C54    4 C53  C55  H98  H99
CONECT      C55    4 C54  C56 H100 H101
CONECT      C56    4 C55  C57 H102 H103
CONECT      C57    4 C56  C58 H104 H105
CONECT      C58    4 C57  C59 H106 H107
CONECT      C59    4 C58 H108 H109 H110
CONECT      C60    4 C27  C61 H111 H112
CONECT      C61    4 C60  C62 H113 H114
CONECT      C62    4 C61 H115 H116 H117
CONECT      C63    4 C45  C64 H118 H119
CONECT      C64    4 C63  C65 H120 H121
CONECT      C65    4 C64 H122 H123 H124
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C26
CONECT      H49    1 C27
CONECT      H50    1 C27
CONECT      H51    1 C28
CONECT      H52    1 C28
CONECT      H53    1 C29
CONECT      H54    1 C29
CONECT      H55    1 C30
CONECT      H56    1 O9
CONECT      H57    1 C31
CONECT      H58    1 C31
CONECT      H59    1 C32
CONECT      H60    1 C32
CONECT      H61    1 C33
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H64    1 C36
CONECT      H65    1 C36
CONECT      H66    1 C37
CONECT      H67    1 C37
CONECT      H68    1 C38
CONECT      H69    1 C38
CONECT      H70    1 C39
CONECT      H71    1 C39
CONECT      H72    1 C40
CONECT      H73    1 C40
CONECT      H74    1 C41
CONECT      H75    1 C41
CONECT      H76    1 C42
CONECT      H77    1 C42
CONECT      H78    1 C43
CONECT      H79    1 C43
CONECT      H80    1 C44
CONECT      H81    1 C44
CONECT      H82    1 C45
CONECT      H83    1 C45
CONECT      H84    1 C47
CONECT      H85    1 C47
CONECT      H86    1 C48
CONECT      H87    1 C48
CONECT      H88    1 C49
CONECT      H89    1 C49
CONECT      H90    1 C50
CONECT      H91    1 C50
CONECT      H92    1 C51
CONECT      H93    1 C51
CONECT      H94    1 C52
CONECT      H95    1 C52
CONECT      H96    1 C53
CONECT      H97    1 C53
CONECT      H98    1 C54
CONECT      H99    1 C54
CONECT     H100    1 C55
CONECT     H101    1 C55
CONECT     H102    1 C56
CONECT     H103    1 C56
CONECT     H104    1 C57
CONECT     H105    1 C57
CONECT     H106    1 C58
CONECT     H107    1 C58
CONECT     H108    1 C59
CONECT     H109    1 C59
CONECT     H110    1 C59
CONECT     H111    1 C60
CONECT     H112    1 C60
CONECT     H113    1 C61
CONECT     H114    1 C61
CONECT     H115    1 C62
CONECT     H116    1 C62
CONECT     H117    1 C62
CONECT     H118    1 C63
CONECT     H119    1 C63
CONECT     H120    1 C64
CONECT     H121    1 C64
CONECT     H122    1 C65
CONECT     H123    1 C65
CONECT     H124    1 C65
xxCONECT     H125    1 O6
xxCONECT     H126    1 O11
END   
HET    CD4            210
HETSYN     CD4 tetramyristoyl-cardiolipin
HETNAM     CD4 (2R,5R,11R,14R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2
HETNAM   2 CD4 ,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-di
HETNAM   3 CD4 phosphatriacont-1-yl tetradecanoate
FORMUL      CD4    C65 H126 O17 P2

RESIDUE   CD5     16
CONECT      O1     3 CD  HO11 HO12
CONECT      O2     3 CD  HO21 HO22
CONECT      O3     3 CD  HO31 HO32
CONECT      O4     3 CD  HO41 HO42
CONECT      O5     3 CD  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CD5             16
HETNAM     CD5 CADMIUM ION, 5 WATERS COORDINATED
FORMUL      CD5    Cd1 H10 O5 2+

RESIDUE   CD6     39
CONECT      CAA    3 CAW  HAA HAAA
CONECT      OAE    2 CAX HOAE
CONECT      OAF    1 CAY
CONECT      OAG    1 CAZ
CONECT      OAH    1 CAX
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    3 CAK  CBB  HAM
CONECT      CAN    4 SAU  CAW  HAN HANA
CONECT      CAP    4 CAY  CBB  HAP HAPA
CONECT      NAQ    2 CBA  CBD
CONECT      NAS    3 CAY  CBE HNAS
CONECT      SAU    2 CAN  CBD
CONECT      CAW    3 CAA  CAN  CBA
CONECT      CAX    3 OAE  OAH  CBA
CONECT      CAY    3 OAF  CAP  NAS
CONECT      CAZ    3 OAG  CBE  HAZ
CONECT      CBA    3 NAQ  CAW  CAX
CONECT      CBB    3 CAL  CAM  CAP
CONECT      CBD    4 NAQ  SAU  CBE  HBD
CONECT      CBE    4 NAS  CAZ  CBD  HBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
END   
HET    CD6             39
HETNAM     CD6 (2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino
HETNAM   2 CD6 ]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CD6    C16 H16 N2 O4 S1

RESIDUE   CD8     40
CONECT      CAA    3 CAX  HAA HAAA
CONECT      CAC    4 OAT  HAC HACA HACB
CONECT      OAF    1 CAY
CONECT      OAG    1 CAZ
CONECT      OAH    1 CBA
CONECT      OAI    2 CAY HOAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAN    3 CAL  CBC  HAN
CONECT      CAO    4 SAV  CAX  HAO HAOA
CONECT      NAQ    2 CBB  CBE
CONECT      NAS    3 CAZ  CBF HNAS
CONECT      OAT    2 CAC  CBF
CONECT      SAV    2 CAO  CBE
CONECT      CAX    3 CAA  CAO  CBB
CONECT      CAY    3 OAF  OAI  CBB
CONECT      CAZ    3 OAG  NAS  CBC
CONECT      CBA    3 OAH  CBF  HBA
CONECT      CBB    3 NAQ  CAX  CAY
CONECT      CBC    3 CAM  CAN  CAZ
CONECT      CBE    4 NAQ  SAV  CBF  HBE
CONECT      CBF    4 NAS  OAT  CBA  CBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT      HBA    1 CBA
CONECT      HBE    1 CBE
END   
HET    CD8             40
HETNAM     CD8 (2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-m
HETNAM   2 CD8 ethylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic aci
HETNAM   3 CD8 d
FORMUL      CD8    C16 H16 N2 O5 S1

RESIDUE   CD9     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3  CL24
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H17  H27
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12 H111 H211
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  O23 H122 H222
CONECT      O23    2 C15  C22
CONECT     CL24    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     HO19    1 O19
END   
HET    CD9             36
HETNAM     CD9 5-[(6-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,
HETNAM   2 CD9 3-benzodioxole-4-carboxylic acid
FORMUL      CD9    C17 H12 Cl1 N1 O5

RESIDUE   CDA     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C21  C25
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H50    1 C50
END   
HET    CDA             50
HETNAM     CDA 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDA }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-6-PYRIDINYL)METHY
HETNAM   3 CDA L]ACETAMIDE
FORMUL      CDA    C20 H19 F3 N6 O2

RESIDUE   CDB     55
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C11    4 C2   C12  F13  F1
CONECT      C12    4 C11  N18 H121 H122
CONECT      F13    1 C11
CONECT      F1     1 C11
CONECT      N18    3 C12  C21  H18
CONECT      C21    3 N18  C22  N26
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C21  C25  H26
CONECT      O28    1 C22
CONECT      C29    4 C24 H291 H292 H293
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  N46
CONECT      C43    3 C40  C44  F47
CONECT      C44    3 C43  C45  C1
CONECT      C45    3 C44  C50  H45
CONECT      N46    2 C40  C50
CONECT      F47    1 C43
CONECT      C50    3 C45  N46  H50
CONECT      C1     4 C44  H11  H12  H13
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H45    1 C45
CONECT      H50    1 C50
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CDB             55
HETNAM     CDB 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ETHYL]AMINO
HETNAM   2 CDB }-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUORO-3-METHYL-6-PYRIDI
HETNAM   3 CDB NYL)METHYL]ACETAMIDE
FORMUL      CDB    C21 H23 F3 N6 O2 2+

RESIDUE   CDC     57
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   C14
CONECT      O2B    1 PB
CONECT      O3B    1 PB
CONECT      C14    4 O1B  C15 H141 H142
CONECT      C15    4 C14  N11 H151 H152
CONECT      N11    4 C15  C16  C17  C18
CONECT      C16    4 N11 H161 H162 H163
CONECT      C17    4 N11 H171 H172 H173
CONECT      C18    4 N11 H181 H182 H183
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CDC             57
HETNAM     CDC [2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONI
HETNAM   2 CDC UM
FORMUL      CDC    C14 H26 N4 O11 P2

RESIDUE   CDD     49
CONECT      C1     3 N2   C6   H1
CONECT      N2     3 C1   C3   O1
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   C12  F13  F14
CONECT      C12    4 C11  N15 H121 H122
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C12  C18  H15
CONECT      C18    3 N15  C19  N23
CONECT      C19    3 C18  N20  O42
CONECT      N20    3 C19  C21  C24
CONECT      C21    3 N20  C22 CL43
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    4 N20  C25 H241 H242
CONECT      C25    3 C24  N28  O44
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    3 C29  C33  C37
CONECT      C33    3 C30  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C2   H35
CONECT      C2     3 C35  C37  H2
CONECT      C37    3 C30  C2   F1
CONECT      O42    1 C19
CONECT     CL43    1 C21
CONECT      O44    1 C25
CONECT      F1     1 C37
CONECT      O1     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 N15
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H2     1 C2
END   
HET    CDD             49
HETNAM     CDD 2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETH
HETNAM   2 CDD YL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)MET
HETNAM   3 CDD HYL]ACETAMIDE
FORMUL      CDD    C20 H17 Cl1 F3 N5 O3

RESIDUE   CDE     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    CDE             19
HETNAM     CDE 1,2-DIMETHYL-PROPYLAMINE
FORMUL      CDE    C5 H13 N1

RESIDUE   CDF     40
CONECT      O3B    1 PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H41N H42N
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   H5
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CDF             40
HETNAM     CDF 4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-AL
HETNAM   2 CDF PHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
FORMUL      CDF    C9 H15 N3 O11 P2

RESIDUE   CDG     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7  H9C1 H9C2 H9C3
CONECT      O1     2 C1   C10
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    2 C8   H8A
CONECT      O8B    1 C8
CONECT      C10    4 O1  H101 H102 H103
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H8A    1 O8A
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CDG             34
HETNAM     CDG METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDENE]-BETA-D-GALACTOP
HETNAM   2 CDG YRANOSIDE
FORMUL      CDG    C10 H16 O8

RESIDUE   CDH     47
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  C32  N29  H30
CONECT      C32    3 C30  C37  C33
CONECT      C37    3 C32 H371 H372
CONECT      C33    4 C32 H331 H332 H333
CONECT      N29    3 C30  C13  H29
CONECT      C13    3 N29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N30 H121
CONECT      C16    4 C12  S   H161 H162
CONECT      S      2 C16  HS
CONECT      N30    3 C12  C25 H30N
CONECT      C25    3 N30  O25  C24
CONECT      O25    1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N31  C20 H211
CONECT      N31    3 C21 H311 H312
CONECT      C20    3 C21  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  H21
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H29    1 N29
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS     1 S
CONECT     H30N    1 N30
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H21    1 O21
END   
HET    CDH             47
HETNAM     CDH D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
FORMUL      CDH    C14 H23 N3 O6 S1

RESIDUE   CDI     28
CONECT      C4     4 C3   O2  HC41 HC42
CONECT      C3     4 C4   OB4  C2   C5
CONECT      OB4    2 C3   PB
CONECT      PB     4 OB4  OB2  OB3  OB1
CONECT      OB2    2 PB  HB2O
CONECT      OB3    1 PB
CONECT      PA     4 OA3  OA1  OA2  OB1
CONECT      OA3    2 PA   C1
CONECT      OA1    2 PA  HA1O
CONECT      OA2    1 PA
CONECT      C1     4 OA3  C2  HC11 HC12
CONECT      C2     4 C3   C1   O1   HC2
CONECT      O1     2 C2   HO1
CONECT      C5     4 C3  HC51 HC52 HC53
CONECT      O2     2 C4   HO2
CONECT      OB1    2 PB   PA
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT     HB2O    1 OB2
xxCONECT     HA1O    1 OA1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT      HO2    1 O2
END   
HET    CDI             28
HETNAM     CDI 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE
FORMUL      CDI    C5 H12 O9 P2

RESIDUE   CDK     50
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    3 C17  N4   C15
CONECT      N4     3 C16  C13  C14
CONECT      C13    4 N4  H131 H132 H133
CONECT      C14    3 N4   O3   S1
CONECT      O3     1 C14
CONECT      S1     2 C14  C15
CONECT      C15    3 C16  S1   C
CONECT      C      3 C15  N    C12
CONECT      N      2 C    C1
CONECT      C12    3 C    C11  H12
CONECT      C11    3 C12  N3   H11
CONECT      N3     2 C11  C1
CONECT      C1     3 N    N3   N1
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C9   C3
CONECT      C9     3 C2   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   S
CONECT      S      4 C5   O1   O2   N2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 S    C6   H2
CONECT      C6     4 N2   C7  H61C H62C
CONECT      C7     4 C6   O   H71C H72C
CONECT      O      2 C7   C8
CONECT      C8     4 O   H81C H82C H83C
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H2     1 N2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    CDK             50
HETNAM     CDK 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRI
HETNAM   2 CDK MIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE
FORMUL      CDK    C18 H21 N5 O4 S2

RESIDUE   CDL    256
CONECT      C1     4 O1   CA2  CB2  H1
CONECT      O1     2 C1  H1O1
CONECT      CA2    4 C1   OA2 HA22 HA21
CONECT      OA2    2 CA2  PA1
CONECT      PA1    4 OA2  OA3  OA4  OA5
CONECT      OA3    1 PA1
CONECT      OA4    1 PA1
CONECT      OA5    2 PA1  CA3
CONECT      CA3    4 OA5  CA4 HA32 HA31
CONECT      CA4    4 CA3  OA6  CA6  HA4
CONECT      OA6    2 CA4  CA5
CONECT      CA5    3 OA6  OA7  C11
CONECT      OA7    1 CA5
CONECT      C11    4 CA5  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26 H273 H272 H271
CONECT      CA6    4 CA4  OA8 HA62 HA61
CONECT      OA8    2 CA6  CA7
CONECT      CA7    3 OA8  OA9  C31
CONECT      OA9    1 CA7
CONECT      C31    4 CA7  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46 H473 H472 H471
CONECT      CB2    4 C1   OB2 HB22 HB21
CONECT      OB2    2 CB2  PB2
CONECT      PB2    4 OB2  OB3  OB4  OB5
CONECT      OB3    1 PB2
CONECT      OB4    1 PB2
CONECT      OB5    2 PB2  CB3
CONECT      CB3    4 OB5  CB4 HB32 HB31
CONECT      CB4    4 CB3  OB6  CB6  HB4
CONECT      OB6    2 CB4  CB5
CONECT      CB5    3 OB6  OB7  C51
CONECT      OB7    1 CB5
CONECT      C51    4 CB5  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53  C55 H542 H541
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59 H582 H581
CONECT      C59    4 C58  C60 H592 H591
CONECT      C60    4 C59  C61 H602 H601
CONECT      C61    4 C60  C62 H612 H611
CONECT      C62    4 C61  C63 H622 H621
CONECT      C63    4 C62  C64 H632 H631
CONECT      C64    4 C63  C65 H642 H641
CONECT      C65    4 C64  C66 H652 H651
CONECT      C66    4 C65  C67 H662 H661
CONECT      C67    4 C66 H673 H672 H671
CONECT      CB6    4 CB4  OB8 HB62 HB61
CONECT      OB8    2 CB6  CB7
CONECT      CB7    3 OB8  OB9  C71
CONECT      OB9    1 CB7
CONECT      C71    4 CB7  C72 H712 H711
CONECT      C72    4 C71  C73 H722 H721
CONECT      C73    4 C72  C74 H732 H731
CONECT      C74    4 C73  C75 H742 H741
CONECT      C75    4 C74  C76 H752 H751
CONECT      C76    4 C75  C77 H762 H761
CONECT      C77    4 C76  C78 H772 H771
CONECT      C78    4 C77  C79 H782 H781
CONECT      C79    4 C78  C80 H792 H791
CONECT      C80    4 C79  C81 H802 H801
CONECT      C81    4 C80  C82 H812 H811
CONECT      C82    4 C81  C83 H822 H821
CONECT      C83    4 C82  C84 H832 H831
CONECT      C84    4 C83  C85 H842 H841
CONECT      C85    4 C84  C86 H852 H851
CONECT      C86    4 C85  C87 H862 H861
CONECT      C87    4 C86 H873 H872 H871
CONECT      H1     1 C1
CONECT     H1O1    1 O1
CONECT     HA22    1 CA2
CONECT     HA21    1 CA2
CONECT     HA32    1 CA3
CONECT     HA31    1 CA3
CONECT      HA4    1 CA4
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     HA62    1 CA6
CONECT     HA61    1 CA6
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H473    1 C47
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     HB22    1 CB2
CONECT     HB21    1 CB2
CONECT     HB32    1 CB3
CONECT     HB31    1 CB3
CONECT      HB4    1 CB4
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H602    1 C60
CONECT     H601    1 C60
CONECT     H612    1 C61
CONECT     H611    1 C61
CONECT     H622    1 C62
CONECT     H621    1 C62
CONECT     H632    1 C63
CONECT     H631    1 C63
CONECT     H642    1 C64
CONECT     H641    1 C64
CONECT     H652    1 C65
CONECT     H651    1 C65
CONECT     H662    1 C66
CONECT     H661    1 C66
CONECT     H673    1 C67
CONECT     H672    1 C67
CONECT     H671    1 C67
CONECT     HB62    1 CB6
CONECT     HB61    1 CB6
CONECT     H712    1 C71
CONECT     H711    1 C71
CONECT     H722    1 C72
CONECT     H721    1 C72
CONECT     H732    1 C73
CONECT     H731    1 C73
CONECT     H742    1 C74
CONECT     H741    1 C74
CONECT     H752    1 C75
CONECT     H751    1 C75
CONECT     H762    1 C76
CONECT     H761    1 C76
CONECT     H772    1 C77
CONECT     H771    1 C77
CONECT     H782    1 C78
CONECT     H781    1 C78
CONECT     H792    1 C79
CONECT     H791    1 C79
CONECT     H802    1 C80
CONECT     H801    1 C80
CONECT     H812    1 C81
CONECT     H811    1 C81
CONECT     H822    1 C82
CONECT     H821    1 C82
CONECT     H832    1 C83
CONECT     H831    1 C83
CONECT     H842    1 C84
CONECT     H841    1 C84
CONECT     H852    1 C85
CONECT     H851    1 C85
CONECT     H862    1 C86
CONECT     H861    1 C86
CONECT     H873    1 C87
CONECT     H872    1 C87
CONECT     H871    1 C87
END   
HET    CDL            256
HETSYN     CDL DIPHOSPHATIDYL GLYCEROL; BIS-(1,2-DIACYL-SN-GLYCERO-3-P
HETSYN   2 CDL HOSPHO)-1',3'-SN-GLYCEROL
HETNAM     CDL CARDIOLIPIN
FORMUL      CDL    C81 H156 O17 P2 2-

RESIDUE   CDM     58
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1M
CONECT      C1M    4 O3B  C2M H1M1 H1M2
CONECT      C2M    4 C1M  O2M  C3M H2M1
CONECT      O2M    2 C2M H2M2
CONECT      C3M    4 C2M  C4M  C5M  O3M
CONECT      C4M    4 C3M  O4M H4M1 H4M2
CONECT      C5M    4 C3M H5M1 H5M2 H5M3
CONECT      O3M    2 C3M  H3M
CONECT      O4M    2 C4M  H4M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 O2M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3M    1 O3M
CONECT      H4M    1 O4M
END   
HET    CDM             58
HETNAM     CDM 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
FORMUL      CDM    C14 H25 N3 O14 P2

RESIDUE   CDN    197
CONECT      PB2    4 OB5  OB2  OB3  OB4
CONECT      O1     2 C1  HO11
CONECT      OB5    2 PB2  CB3
CONECT      OB2    2 PB2  CB2
CONECT      OB3    2 PB2 HB31
CONECT      OB4    1 PB2
CONECT      CB2    4 OB2  C1  HB21 HB22
CONECT      C1     4 O1   CB2  CA2 HC11
CONECT      CB3    4 OB5  CB4 HB32 HB33
CONECT      CB4    4 CB3  CB6  OB6 HB41
CONECT      CB6    4 CB4  OB8 HB61 HB62
CONECT      OB8    2 CB6  CB7
CONECT      OB9    2 CB7 HB91
CONECT      CB7    4 OB8  OB9  C71 HB71
CONECT      C71    4 CB7  C72 H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 C74 H751 H752 H753
CONECT      OB6    2 CB4  CB5
CONECT      OB7    2 CB5 HB7O
CONECT      CB5    4 OB6  OB7  C51 HB51
CONECT      C51    4 CB5  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C59  C61 H601 H602
CONECT      C61    4 C60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63 H641 H642 H643
CONECT      PA1    4 OA5  OA2  OA4  OA3
CONECT      OA5    2 PA1  CA3
CONECT      OA2    2 PA1  CA2
CONECT      OA4    1 PA1
CONECT      OA3    2 PA1 HA3O
CONECT      CA2    4 C1   OA2 HA21 HA22
CONECT      CA3    4 OA5  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA6  OA6 HA41
CONECT      CA6    4 CA4  OA8 HA61 HA62
CONECT      OA8    2 CA6  CA7
CONECT      OA9    2 CA7 HA91
CONECT      CA7    4 OA8  OA9  C31 HA71
CONECT      C31    4 CA7  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      OA6    2 CA4  CA5
CONECT      OA7    2 CA5 HA7O
CONECT      CA5    4 OA6  OA7  C11 HA51
CONECT      C11    4 CA5  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT     HO11    1 O1
xxCONECT     HB31    1 OB3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HC11    1 C1
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT     HB41    1 CB4
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB91    1 OB9
CONECT     HB71    1 CB7
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT     HB7O    1 OB7
CONECT     HB51    1 CB5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
xxCONECT     HA3O    1 OA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA91    1 OA9
CONECT     HA71    1 CA7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     HA7O    1 OA7
CONECT     HA51    1 CA5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    CDN            197
HETNAM     CDN CARDIOLIPIN
FORMUL      CDN    C58 H120 O17 P2

RESIDUE   CDO     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N11  H71  H72
CONECT      C8     3 C2   N9   N10
CONECT      N9     2 C8   HN9
CONECT      N10    3 C8  H101 H102
CONECT      N11    3 C7   C12  H11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  C15  N18  H13
CONECT      O14    1 C12
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C13  C17  C19
CONECT      C19    3 N18  C20  O21
CONECT      C20    4 C19  N22  C27  H20
CONECT      O21    1 C19
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H25
CONECT      O26    1 C24
CONECT      C27    4 C20  C28 H271 H272
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CDO             65
HETNAM     CDO 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLC
HETNAM   2 CDO ARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-
HETNAM   3 CDO 2-YLAMINO)ACETIC ACID
FORMUL      CDO    C23 H32 N6 O4

RESIDUE   CDP     40
CONECT      O3B    2 PB   HO3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3B
END   
HET    CDP             40
HETNAM     CDP CYTIDINE-5'-DIPHOSPHATE
FORMUL      CDP    C9 H15 N3 O11 P2

RESIDUE   CDQ     39
CONECT      C1     3 C2   C6  CL25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O24
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  H23 H23A
CONECT      O24    2 C15  C23
CONECT     CL25    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    CDQ             39
HETNAM     CDQ 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,
HETNAM   2 CDQ 3-dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      CDQ    C18 H14 Cl1 N1 O5

RESIDUE   CDR     21
CONECT      OGL    2 C1   HOG
CONECT      C1     4 OGL  C2   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O1   C6   H5
CONECT      O1     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HOG    1 OGL
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CDR             21
HETNAM     CDR 2,3-DIDEOXYFUCOSE
FORMUL      CDR    C6 H12 O3

RESIDUE   CDS     53
CONECT      O23    1 C22
CONECT      C22    3 O23  C24  N21
CONECT      C24    3 C22  C28  N25
CONECT      C28    3 C24  N32  C29
CONECT      N32    2 C28  C31
CONECT      C31    3 N32  N33  S30
CONECT      N33    3 C31 H331 H332
CONECT      S30    2 C31  C29
CONECT      C29    3 C28  S30  H29
CONECT      N25    2 C24  O26
CONECT      O26    2 N25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      N21    3 C22  C7  HN21
CONECT      C7     4 N21  C8   C6   H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      C6     4 C7   S1   N5   H6
CONECT      S1     2 C6   C2
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 N5   C10  C3
CONECT      C10    3 C4   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10 HO11
CONECT      C3     3 C4   C2   C13
CONECT      C2     4 S1   C3   H21  H22
CONECT      C13    3 C3   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  S16
CONECT      C19    3 C15  C20  N18
CONECT      C20    4 C19 H201 H202 H203
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  S16  H17
CONECT      S16    2 C15  C17
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H29    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN21    1 N21
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT     HO11    1 O11
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H17    1 C17
END   
HET    CDS             53
HETNAM     CDS (2R)-2-[(1R)-1-{[(2Z)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(M
HETNAM   2 CDS ETHOXYIMINO)ACETYL]AMINO}-2-OXOETHYL]-5-[(Z)-2-(4-METHY
HETNAM   3 CDS L-1,3-THIAZOL-5-YL)VINYL]-3,6-DIHYDRO-2H-1,3-THIAZINE-4
HETNAM   4 CDS -CARBOXYLIC ACID
FORMUL      CDS    C19 H20 N6 O5 S3

RESIDUE   CDT     24
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    CDT             24
HETSYN     CDT N-CARBAMYL-D-METHIONINE
HETNAM     CDT 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDT    C6 H12 N2 O3 S1

RESIDUE   CDU     54
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   N1  HC51
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C5   C8   HN1
CONECT      C8     3 N1   O    N2
CONECT      O      1 C8
CONECT      N2     3 C8   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CDU             54
HETNAM     CDU N-CYCLOHEXYL-N'-DECYLUREA
FORMUL      CDU    C17 H34 N2 O1

RESIDUE   CDV     23
CONECT      NT     3 CT   HT1  HT2
CONECT      CT     3 NT   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HT1    1 NT
CONECT      HT2    1 NT
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CDV             23
HETSYN     CDV N-CARBAMYL-D-VALINE
HETNAM     CDV 3-METHYL-2-UREIDO-BUTYRIC ACID
FORMUL      CDV    C6 H12 N2 O3

RESIDUE   CDW     32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  H21  H22
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5  H41C
CONECT      C6     4 N1   N3   C5   H6
CONECT      C5     3 C4   C6  H51C
CONECT      OP3    2 P    HP3
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H6     1 C6
CONECT     H41C    1 C4
CONECT     H51C    1 C5
END   
HET    CDW             32
HETNAM     CDW (4R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURAN
HETNAM   2 CDW OSYL)-1,3-DIAZABICYCLO[2.2.0]HEX-5-EN-2-ONE
FORMUL      CDW    C9 H13 N2 O7 P1

RESIDUE   CDX     35
CONECT      OAO    1 CAP
CONECT      CAP    3 OAO  NAI  CAQ
CONECT      NAI    3 CAP  CAC  HAI
CONECT      CAC    3 NAI  OAB  CAD
CONECT      OAB    1 CAC
CONECT      CAD    4 CAC  NAJ HAD1 HAD2
CONECT      CAQ    4 CAP  NAJ HAQ1 HAQ2
CONECT      NAJ    3 CAD  CAQ  CAK
CONECT      CAK    4 NAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAE  NAM  HAL
CONECT      CAE    4 CAL HAE1 HAE2 HAE3
CONECT      NAM    3 CAL  CAR  CAF
CONECT      CAR    4 NAM  CAS HAR1 HAR2
CONECT      CAS    3 CAR  OAT  NAN
CONECT      OAT    1 CAS
CONECT      NAN    3 CAS  CAG  HAN
CONECT      CAG    3 NAN  CAF  OAH
CONECT      CAF    4 NAM  CAG HAF1 HAF2
CONECT      OAH    1 CAG
CONECT      HAI    1 NAI
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAL    1 CAL
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAN    1 NAN
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
END   
HET    CDX             35
HETSYN     CDX ICRF-187
HETNAM     CDX (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIO
HETNAM   2 CDX NE
FORMUL      CDX    C11 H16 N4 O4

RESIDUE   CDY     30
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' HC31 HC32
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HO5    1 O5'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      H4'    1 C4'
CONECT     HC31    1 C3'
CONECT     HC32    1 C3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CDY             30
HETNAM     CDY 2-CHLORODIDEOXYADENOSINE
FORMUL      CDY    C10 H12 Cl1 N5 O2

RESIDUE   CDZ     65
CONECT      CAC    4 CAT  HAC HACA HACB
CONECT      CAT    3 CAC  CAD  CAN
CONECT      CAD    4 CAT  HAD HADA HADB
CONECT      CAN    3 CAT  CAQ  HAN
CONECT      CAQ    4 CAN  CBC  HAQ HAQA
CONECT      CBC    4 CAQ  CAR  CAW  CAY
CONECT      CAR    4 CBC  CAO  HAR HARA
CONECT      CAO    3 CAR  CAU  HAO
CONECT      CAU    3 CAO  CAF  CAE
CONECT      CAF    4 CAU  HAF HAFA HAFB
CONECT      CAE    4 CAU  HAE HAEA HAEB
CONECT      CAW    3 CBC  OAJ  CAZ
CONECT      OAJ    2 CAW  H36
CONECT      CAY    3 CBC  OAL  CBA
CONECT      OAL    1 CAY
CONECT      CBA    3 CAY  CAV  CAX
CONECT      CAV    3 CBA  OAI  CBB
CONECT      OAI    1 CAV
CONECT      CBB    4 CAV  CAH  CAG  HBB
CONECT      CAH    4 CBB  HAH HAHA HAHB
CONECT      CAG    4 CBB  HAG HAGA HAGB
CONECT      CAX    3 CBA  OAK  CAZ
CONECT      OAK    2 CAX HOAK
CONECT      CAZ    3 CAW  CAX  CAP
CONECT      CAP    4 CAZ  CAM  HAP HAPA
CONECT      CAM    3 CAP  CAS  HAM
CONECT      CAS    3 CAM  CAB  CAA
CONECT      CAB    4 CAS  HAB HABA HABB
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAO    1 CAO
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HBB    1 CBB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HOAK    1 OAK
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAM    1 CAM
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      H36    1 OAJ
END   
HET    CDZ             65
HETNAM     CDZ 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-me
HETNAM   2 CDZ thylpropanoyl)cyclohexa-2,4-dien-1-one
FORMUL      CDZ    C25 H36 O4

RESIDUE    CE      1
END   
HET    CE               1
HETNAM     CE  CERIUM (III) ION
FORMUL      CE     Ce1 3+

RESIDUE   CE0     59
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   C8
CONECT      OXT    2 C    HXT
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   H3' H3'A H3'B
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4' HO4B
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  N16  C14  H13
CONECT      N16    3 C13  O17 HN16
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C14    4 C13  C15  N19  H14
CONECT      C15    4 C14  S16  H15 H15A
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 HN18 HN1A
CONECT      N19    2 C14  C17
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT     HO4B    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
END   
HET    CE0             59
HETNAM     CE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-
HETNAM   2 CE0 2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methox
HETNAM   3 CE0 yamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2
HETNAM   4 CE0 H-1,3-thiazine-4-carboxylic acid
FORMUL      CE0    C17 H26 N6 O8 S2

RESIDUE   CE1     95
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  H37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 O37
END   
HET    CE1             95
HETSYN     CE1 THESIT
HETNAM     CE1 O-DODECANYL OCTAETHYLENE GLYCOL
FORMUL      CE1    C28 H58 O9

RESIDUE   CE2     31
CONECT      C12    4 C7  H121 H122 H123
CONECT      C7     4 C12  C5   C13  C14
CONECT      C5     3 C7   C3   O8
CONECT      C3     3 C5   C2   C6
CONECT      C2     3 C3   O4   N1
CONECT      O4     1 C2
CONECT      N1     2 C2   O8
CONECT      O8     2 C5   N1
CONECT      C6     4 C3   C11  H61  H62
CONECT      C11    4 C6   C25  N24  H11
CONECT      C25    3 C11  O28  O27
CONECT      O28    1 C25
CONECT      O27    1 C25
CONECT      N24    4 C11 H241 H242 H243
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H243    1 N24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CE2             31
HETSYN     CE2 (S)-ATPA, (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZO
HETSYN   2 CE2 L-4-YL)PROPIONIC ACID
HETNAM     CE2 3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
FORMUL      CE2    C10 H15 N2 O4 1-

RESIDUE   CE3     47
CONECT      C      4 C1   S    N    HC
CONECT      C1     4 C    C5   N1   H1
CONECT      S      2 C    C2
CONECT      C2     4 S    C3   H21  H22
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   N    C12
CONECT      N      3 C    C4   C5
CONECT      C5     3 C1   N    O
CONECT      O      1 C5
CONECT      N1     3 C1   C6   HN1
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   N2   C14
CONECT      N2     2 C7   O1
CONECT      O1     2 N2   C8
CONECT      C8     4 O1   H81  H82  H83
CONECT      C14    3 C7   N3   C13
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   N4   S1
CONECT      N4     3 C15  H41  H42
CONECT      S1     2 C15  C13
CONECT      C13    3 C14  S1   H13
CONECT      C9     4 C3   O3   H91  H92
CONECT      O3     2 C9   C10
CONECT      C10    3 O3   O4   C11
CONECT      O4     1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C4   O5   O6
CONECT      O5     1 C12
CONECT      O6     2 C12  HO6
CONECT      HC     1 C
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H13    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
END   
HET    CE3             47
HETSYN     CE3 CEFOTAXIME
HETNAM     CE3 (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thi
HETNAM   2 CE3 azol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-
HETNAM   3 CE3 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      CE3    C16 H17 N5 O7 S2

RESIDUE   CE5    108
CONECT      O2E    2 C2E HO2E
CONECT      C2E    4 O2E  C3E  C1E  H2E
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C4E HO4E
CONECT      C5E    4 C4E  C6E  O5E  H5E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O6E    2 C6E HO6E
CONECT      O5E    2 C5E  C1E
CONECT      C1E    4 C2E  O5E  O4D  H1E
CONECT      O4D    2 C1E  C4D
CONECT      C4D    4 O4D  C5D  C3D  H4D
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C5D  C1D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O6D    2 C6D HO6D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C1D    4 O5D  C2D  O4C  H1D
CONECT      O4C    2 C1D  C4C
CONECT      C4C    4 O4C  C5C  C3C  H4C
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C5C  C1C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6C    2 C6C HO6C
CONECT      C3C    4 C4C  O3C  C2C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C2C    4 C3C  O2C  C1C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C1C    4 O5C  C2C  O4B  H1C
CONECT      O4B    2 C1C  C4B
CONECT      C4B    4 O4B  C5B  C3B  H4B
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C5B  C1B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HO6B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O5B  C2B  O4A  H1B
CONECT      O4A    2 C1B  C4A
CONECT      C4A    4 O4A  C3A  C5A  H4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT     HO2E    1 O2E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO6E    1 O6E
CONECT      H1E    1 C1E
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO6D    1 O6D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO6C    1 O6C
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H1C    1 C1C
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO6B    1 O6B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
END   
HET    CE5            108
HETNAM     CE5 CELLOPENTAOSE
FORMUL      CE5    C30 H52 O26

RESIDUE   CE6    129
CONECT      C1A    4 C2A  O5A  O1A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C4C  C1D
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C4D  C1E
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      O2F    2 C2F HO2F
CONECT      C2F    4 O2F  C3F  C1F  H2F
CONECT      C3F    4 C2F  O3F  C4F  H3F
CONECT      O3F    2 C3F HO3F
CONECT      C4F    4 C3F  O4F  C5F  H4F
CONECT      O4F    2 C4F HO4F
CONECT      C5F    4 C4F  C6F  O5F  H5F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      O6F    2 C6F HO6F
CONECT      O5F    2 C5F  C1F
CONECT      C1F    4 C2F  O5F  O4E  H1F
CONECT      O4E    2 C1F  C4E
CONECT      C4E    4 O4E  C5E  C3E  H4E
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      O5E    2 C5E  C1E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O6E    2 C6E HO6E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C1E    4 O4D  O5E  C2E  H1E
CONECT      O1A    2 C1A HO1A
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
CONECT     HO2F    1 O2F
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT     HO3F    1 O3F
CONECT      H4F    1 C4F
CONECT     HO4F    1 O4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     HO6F    1 O6F
CONECT      H1F    1 C1F
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO6E    1 O6E
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H1E    1 C1E
CONECT     HO1A    1 O1A
END   
HET    CE6            129
HETNAM     CE6 CELLOHEXAOSE
FORMUL      CE6    C36 H62 O31

RESIDUE   CE8    171
CONECT      O2H    2 C2H HO2H
CONECT      C2H    4 O2H  C3H  C1H  H2H
CONECT      C3H    4 C2H  O3H  C4H  H3H
CONECT      O3H    2 C3H HO3H
CONECT      C4H    4 C3H  O4H  C5H  H4H
CONECT      O4H    2 C4H HO4H
CONECT      C5H    4 C4H  C6H  O5H  H5H
CONECT      C6H    4 C5H  O6H H6H1 H6H2
CONECT      O6H    2 C6H HO6H
CONECT      O5H    2 C5H  C1H
CONECT      C1H    4 C2H  O5H  O4G  H1H
CONECT      O4G    2 C1H  C4G
CONECT      C4G    4 O4G  C5G  C3G  H4G
CONECT      C5G    4 C4G  O5G  C6G  H5G
CONECT      O5G    2 C5G  C1G
CONECT      C6G    4 C5G  O6G H6G1 H6G2
CONECT      O6G    2 C6G HO6G
CONECT      C3G    4 C4G  O3G  C2G  H3G
CONECT      O3G    2 C3G HO3G
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C1G    4 O5G  C2G  O4F  H1G
CONECT      O4F    2 C1G  C4F
CONECT      C4F    4 O4F  C5F  C3F  H4F
CONECT      C5F    4 C4F  O5F  C6F  H5F
CONECT      O5F    2 C5F  C1F
CONECT      C6F    4 C5F  O6F H6F1 H6F2
CONECT      O6F    2 C6F HO6F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3F
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2F
CONECT      C1F    4 O5F  C2F  O4E  H1F
CONECT      O4E    2 C1F  C4E
CONECT      C4E    4 O4E  C5E  C3E  H4E
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      O5E    2 C5E  C1E
CONECT      C6E    4 C5E  O6E H6E1 H6E2
CONECT      O6E    2 C6E HO6E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C1E    4 O5E  C2E  O4D  H1E
CONECT      O4D    2 C1E  C4D
CONECT      C4D    4 O4D  C5D  C3D  H4D
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C5D  C1D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O6D    2 C6D HO6D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C1D    4 O5D  C2D  O4C  H1D
CONECT      O4C    2 C1D  C4C
CONECT      C4C    4 O4C  C5C  C3C  H4C
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C5C  C1C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6C    2 C6C HO6C
CONECT      C3C    4 C4C  O3C  C2C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C2C    4 C3C  O2C  C1C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C1C    4 O5C  C2C  O4B  H1C
CONECT      O4B    2 C1C  C4B
CONECT      C4B    4 O4B  C5B  C3B  H4B
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C5B  C1B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HO6B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O5B  C2B  O4A  H1B
CONECT      O4A    2 C1B  C4A
CONECT      C4A    4 O4A  C3A  C5A  H4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      O5A    2 C1A  C5A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT     HO2H    1 O2H
CONECT      H2H    1 C2H
CONECT      H3H    1 C3H
CONECT     HO3H    1 O3H
CONECT      H4H    1 C4H
CONECT     HO4H    1 O4H
CONECT      H5H    1 C5H
CONECT     H6H1    1 C6H
CONECT     H6H2    1 C6H
CONECT     HO6H    1 O6H
CONECT      H1H    1 C1H
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     HO6G    1 O6G
CONECT      H3G    1 C3G
CONECT     HO3G    1 O3G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H1G    1 C1G
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     HO6F    1 O6F
CONECT      H3F    1 C3F
CONECT     HO3F    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2F    1 O2F
CONECT      H1F    1 C1F
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     HO6E    1 O6E
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H1E    1 C1E
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HO6D    1 O6D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO6C    1 O6C
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H1C    1 C1C
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO6B    1 O6B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
END   
HET    CE8            171
HETNAM     CE8 CELLOOCTAOSE
FORMUL      CE8    C48 H82 O41

RESIDUE   CE9    102
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38  OXT H391 H392
CONECT      OXT    2 C39  HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HXT    1 OXT
END   
HET    CE9            102
HETSYN     CE9 POLYDOCANOL; THESIT
HETNAM     CE9 DODECYL NONA ETHYLENE GLYCOL ETHER
FORMUL      CE9    C30 H62 O10

RESIDUE   CEA     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   O1
CONECT      O1     2 SG   HO1
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CEA             15
HETSYN     CEA CYSTEINE SULFENIC ACID
HETNAM     CEA S-HYDROXY-CYSTEINE
FORMUL      CEA    C3 H7 N1 O3 S1

RESIDUE   CEB     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CEB             32
HETSYN     CEB DG-420314
HETNAM     CEB 2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CEB 3,5-TRIAZINE
FORMUL      CEB    C10 H15 Cl1 N6

RESIDUE   CEC     12
CONECT      C1     3 O1   N1   H11
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   CL1  H31  H32
CONECT      CL1    1 C3
CONECT      H11    1 C1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CEC             12
HETNAM     CEC CHLOROETHYLCARBAMOYL GROUP
FORMUL      CEC    C3 H6 Cl1 N1 O1

RESIDUE   CED     38
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO4    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CED             38
HETSYN     CED DEGRADED CEPHALORIDINE, open form
HETNAM     CED 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL
HETNAM   2 CED ]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CED    C14 H16 N2 O4 S2

RESIDUE   CEE     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2'  H1' H1'A
CONECT      C2'    4 C1'  CL1  H2' H2'A
CONECT      CL1    1 C2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
END   
HET    CEE             18
HETNAM     CEE (2-chloroethyl)benzene
FORMUL      CEE    C8 H9 Cl1

RESIDUE   CEF     49
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O2' H3'1 H3'2
CONECT      C2'    3 O1'  O2'  C1'
CONECT      O1'    1 C2'
CONECT      O2'    2 C3'  C2'
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN2
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H88
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17 HN81 HN82
CONECT      N19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      HO4    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H88    1 C8
CONECT      HN1    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT     HN81    1 N18
CONECT     HN82    1 N18
CONECT      HN2    1 N5
END   
HET    CEF             49
HETNAM     CEF CEFOTAXIME GROUP
FORMUL      CEF    C16 H19 N5 O7 S2

RESIDUE   CEG     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6A  H6B
CONECT      C7     4 C8   C9   O4   O6
CONECT      C8     3 C7   O8A  O8B
CONECT      C9     4 C7   H9A  H9B  H9C
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C7
CONECT      O8A    1 C8
CONECT      O8B    2 C8  HOB8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H9C    1 C9
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HOB8    1 O8B
END   
HET    CEG             31
HETNAM     CEG 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE
FORMUL      CEG    C9 H14 O8

RESIDUE   CEH     94
CONECT      S1     2 C1   C4
CONECT      C1     4 S1   C2   H11 H12A
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   N1   C6
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 S1   N1   C7   H4
CONECT      C5     4 C2   C17  H51  H52
CONECT      C6     3 C3   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      O3     1 C8
CONECT      N2     3 C7   C9   HN2
CONECT      C7     4 C4   N2   C8   H7
CONECT      C8     3 O3   C7   O13
CONECT      C9     3 N2   C10  O11
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O11    1 C9
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    4 C17  C19  N4   H18
CONECT      C19    3 C18  O4   N3
CONECT      N4     3 C18  C24  HN4
CONECT      O4     1 C19
CONECT      N3     3 C19  C27  HN3
CONECT      C24    3 N4   O7   C20
CONECT      O7     1 C24
CONECT      C20    4 C24  C21 H201 H202
CONECT      C25    4 C30 H251 H252 H253
CONECT      C27    4 N3   C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  O8   N6
CONECT      O8     1 C29
CONECT      N6     3 C29  C30  HN6
CONECT      C30    4 C25  N6   C31  H30
CONECT      C31    3 C30  O9   O10
CONECT      O9     1 C31
CONECT      O10    2 C31 HO10
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  N5   H22
CONECT      C23    3 C22  O5   O6
CONECT      N5     3 C22  C26  HN5
CONECT      C26    3 N5   C32  O12
CONECT      O5     2 C23  HO5
CONECT      O6     1 C23
CONECT      O13    2 C8  HO13
CONECT      C32    4 C26 H321 H322 H323
CONECT      O12    1 C26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      HN4    1 N4
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN6    1 N6
CONECT      H30    1 C30
CONECT     HO10    1 O10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT     HO13    1 O13
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    CEH             94
HETSYN     CEH CEPHALOSPORIN ANALOG
HETNAM     CEH 5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[
HETNAM   2 CEH 1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PR
HETNAM   3 CEH OPYL}-2-(CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-
HETNAM   4 CEH 2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEH    C32 H42 N6 O13 S1

RESIDUE   CEI     52
CONECT      O33    1 C2
CONECT      C2     3 O33  C10  N1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C9   HN1
CONECT      C9     3 N1   C8   N4
CONECT      C8     3 C9   C26  N7
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   C19
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C9   C5
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  H25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    CEI             52
HETSYN     CEI COELENTERAMIDE
HETNAM     CEI N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDRO
HETNAM   2 CEI XYPHENYL)ACETAMIDE
FORMUL      CEI    C25 H21 N3 O3

RESIDUE   CEJ     13
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      O3     1 C2
CONECT      C2     3 C1   O3   C10
CONECT      C7     3 C5   O8   C10
CONECT      C5     4 C1   C7  H5C1 H5C2
CONECT      O8     1 C7
CONECT      C10    4 C2   C7  H101 H102
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    CEJ             13
HETNAM     CEJ CYCLOPENTANE-1,3-DIONE
FORMUL      CEJ    C5 H6 O2

RESIDUE   CEK     59
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   O18
CONECT      C6     4 C5   C7   C12  C17
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O19
CONECT      O10    2 C7   C11
CONECT      C11    3 O10  C12  C13
CONECT      C12    3 C6   C11  C16
CONECT      C13    3 C11  C14  C23
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O20
CONECT      C17    4 C6   H17 H17A H17B
CONECT      O18    1 C5
CONECT      O19    2 C9  HO19
CONECT      O20    2 C16 HO20
CONECT      O21    2 C14  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    3 C13  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  C36
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C28  C35  H36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H8     1 C8
END   
HET    CEK             59
HETSYN     CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(nap
HETSYN   2 CEK hthalen-1-ylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan
HETSYN   3 CEK -4-carboxamide
HETNAM     CEK (9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-N-(1-n
HETNAM   2 CEK aphthylmethyl)-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-ca
HETNAM   3 CEK rboxamide
FORMUL      CEK    C28 H23 N1 O7

RESIDUE   CEL     40
CONECT      S1     4 C15  N3   O2   O1
CONECT      C15    3 S1   C14  C16
CONECT      C14    3 C15  C13 H14C
CONECT      C13    3 C14  C12 H13C
CONECT      C12    3 C13  C17  N2
CONECT      C17    3 C12  C16 H17C
CONECT      C16    3 C15  C17 H16C
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C5   C2
CONECT      C5     3 C3   C10  C6
CONECT      C10    3 C5   C9  H10C
CONECT      C9     3 C10  C8   HC9
CONECT      C8     3 C9   C11  C7
CONECT      C11    4 C8  H111 H112 H113
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C5   C7   HC6
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C4   N1
CONECT      C4     4 C1   F3   F2   F1
CONECT      F3     1 C4
CONECT      F2     1 C4
CONECT      F1     1 C4
CONECT      N1     2 N2   C1
CONECT      N3     3 S1  HN31 HN32
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT     H14C    1 C14
CONECT     H13C    1 C13
CONECT     H17C    1 C17
CONECT     H16C    1 C16
CONECT     H10C    1 C10
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC2    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CEL             40
HETSYN     CEL CELECOXIB
HETNAM     CEL 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-
HETNAM   2 CEL YL]BENZENESULFONAMIDE
FORMUL      CEL    C17 H14 F3 N3 O2 S1

RESIDUE   CEM     25
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C9   H2
CONECT      C3     4 C2   N4   C12  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    3 C9   O11  H10
CONECT      O11    1 C10
CONECT      C12    3 C3   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO14    1 O14
END   
HET    CEM             25
HETNAM     CEM N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENY
HETNAM   2 CEM L)AMINE
FORMUL      CEM    C8 H11 N1 O5

RESIDUE   CEN     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   C10
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N14  HC7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      C13    4 C3   O3  H131 H132
CONECT      N14    3 C7   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C5  H171 H172
CONECT      C1     3 O2   O3   C
CONECT      O2     1 C1
CONECT      O3     2 C13  C1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C5     4 C17  C9  HC51 HC52
CONECT      C9     4 C5   C11 HC91 HC92
CONECT      C11    3 C9   O    O1
CONECT      O      2 C11  HO
CONECT      O1     1 C11
CONECT      C10    3 C4   O4   O5
CONECT      O4     2 C10  HO4
CONECT      O5     1 C10
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO     1 O
CONECT      HO4    1 O4
END   
HET    CEN             44
HETSYN     CEN GLUTARYL 7-AMINO CEPHALOSPORANIC ACID
HETNAM     CEN 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID
FORMUL      CEN    C15 H18 N2 O8 S1

RESIDUE   CEO     36
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   HC6
CONECT      C7     4 C6   C8   N10  HC7
CONECT      C8     3 C7   O9   HC8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CEO             36
HETSYN     CEO HYDROLYZED CEPHALOTHIN
HETNAM     CEO 5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ET
HETNAM   2 CEO HYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      CEO    C14 H14 N2 O4 S2

RESIDUE   CEP     44
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   C2' H3'1 H3'2
CONECT      C2'    3 C3'  O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  C1'
CONECT      C1'    4 O2' H1'1 H1'2 H1'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4'  HO4
CONECT      N5     3 C4   C6   HN2
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H88
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  HN1
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      HO4    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H88    1 C8
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N5
END   
HET    CEP             44
HETNAM     CEP CEPHALOTHIN GROUP
FORMUL      CEP    C16 H18 N2 O6 S2

RESIDUE   CEQ     20
CONECT      SI1    4 C2   C3   C4   C5
CONECT      C2     4 SI1  H21  H22  H23
CONECT      C3     4 SI1  H31  H32  H33
CONECT      C4     4 SI1  H41  H42  H43
CONECT      C5     4 SI1  C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CEQ             20
HETNAM     CEQ ETHYL-TRIMETHYL-SILANE
FORMUL      CEQ    C5 H14 Si1

RESIDUE   CER     35
CONECT      C1     3 N1   C2   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H21  H22
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     3 O1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    4 C11 H121 H122 H123
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    CER             35
HETSYN     CER CERULENIN
HETNAM     CER (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMI
HETNAM   2 CER DE
FORMUL      CER    C12 H19 N1 O3

RESIDUE   CES     43
CONECT      C14    3 O15  C19  C13
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C14  C17  H19
CONECT      C18    4 O17 H183 H182 H181
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 C14  N16  C11
CONECT      C4'    3 O4A  O4B  C4
CONECT      O4A    2 C4'  H4O
CONECT      O4B    1 C4'
CONECT      O9     1 C8
CONECT      C8     3 O9   C7   O9A
CONECT      C3'    4 C3  H3'3 H3'2 H3'1
CONECT      C3     3 C3'  C2   C4
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 C4'  C3   N5
CONECT      C7     4 C8   C6   N10  H7
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 C13  N10  O12
CONECT      O12    1 C11
CONECT      O9A    2 C8   HO9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H4O    1 O4A
CONECT     H3'3    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'1    1 C3'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      HO9    1 O9A
END   
HET    CES             43
HETSYN     CES CEFUROXIME (INHIBITION FORM)
HETNAM     CES 2-[CARBOXY-(2-FURAN-2-YL-2-METHOXYIMINO-ACETYLAMINO)-ME
HETNAM   2 CES THYL]-5-METHYL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLI
HETNAM   3 CES C ACID
FORMUL      CES    C15 H17 N3 O7 S1

RESIDUE   CET     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   CL2  N3
CONECT      CL2    1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N13
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  C12
CONECT      C9     2 C8   N9
CONECT      N9     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      N13    3 C6   C14  HN3
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN3    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    CET             32
HETSYN     CET DG-420315
HETNAM     CET 2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYLAMINO)-1,
HETNAM   2 CET 3,5-TRIAZINE
FORMUL      CET    C10 H15 Cl1 N6

RESIDUE   CEV     36
CONECT      O1     2 C3   C84
CONECT      C3     4 O1   C5   H3   H3A
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      N49    3 C57 HN49 HN4A
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 O1   C82  O88
CONECT      O88    1 C84
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT     HN49    1 N49
CONECT     HN4A    1 N49
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
END   
HET    CEV             36
HETNAM     CEV ethyl (4R)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pentano
HETNAM   2 CEV ate
FORMUL      CEV    C11 H20 N2 O3

RESIDUE   CEW     45
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   H3' H3'A H3'B
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4' HO4B
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    4 S16  N18  N19  H17
CONECT      N18    3 C17 HN18 HN1A
CONECT      N19    3 C14  C17 HN19
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT     HO4B    1 O4B
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN19    1 N19
END   
HET    CEW             45
HETNAM     CEW (2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-
HETNAM   2 CEW 4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3
HETNAM   3 CEW ,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      CEW    C14 H19 N5 O5 S2

RESIDUE   CEX    108
CONECT      C1A    4 O1A  C2A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      C1B    4 C2B  O4A  O5B  H1B
CONECT      C1C    4 C2C  O4B  O5C  H1C
CONECT      C1D    4 C2D  O4C  O5D  H1D
CONECT      C1E    4 C2E  O4D  O5E  H1E
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C1B  C4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1C  C4B
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1D  C4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1E  C4D
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C4E HO4E
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C1C  C5C
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      O5E    2 C1E  C5E
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O6A    2 C6A HO6A
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O6C    2 C6C HO6C
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O6E    2 C6E HO6E
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO6A    1 O6A
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO6C    1 O6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO6E    1 O6E
END   
HET    CEX            108
HETSYN     CEX maltopentaose
HETNAM     CEX alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 CEX ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos
HETNAM   3 CEX yl-(1->4)-alpha-D-glucopyranose
FORMUL      CEX    C30 H52 O26

RESIDUE   CEY    129
CONECT      C1A    4 O1A  C2A  O5A  H1A
CONECT      O1A    2 C1A HO1A
CONECT      C1B    4 C2B  O4A  O5B  H1B
CONECT      C1C    4 C2C  O4B  O5C  H1C
CONECT      C1D    4 C2D  O4C  O5D  H1D
CONECT      C1E    4 C2E  O4D  O5E  H1E
CONECT      C1F    4 C2F  O4E  O5F  H1F
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C2F    4 C1F  O2F  C3F  H2F
CONECT      O2F    2 C2F HO2F
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C3F    4 C2F  O3F  C4F  H3F
CONECT      O3F    2 C3F HO3F
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C1B  C4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1C  C4B
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1D  C4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1E  C4D
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C1F  C4E
CONECT      C4F    4 C3F  O4F  C5F  H4F
CONECT      O4F    2 C4F HO4F
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C1C  C5C
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      O5E    2 C1E  C5E
CONECT      C5F    4 C4F  O5F  C6F  H5F
CONECT      O5F    2 C1F  C5F
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O6A    2 C6A HO6A
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O6C    2 C6C HO6C
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O6E    2 C6E HO6E
CONECT      C6F    4 C5F  O6F  H6F H6FA
CONECT      O6F    2 C6F HO6F
CONECT      H1A    1 C1A
CONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H2F    1 C2F
CONECT     HO2F    1 O2F
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H3F    1 C3F
CONECT     HO3F    1 O3F
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT      H4E    1 C4E
CONECT      H4F    1 C4F
CONECT     HO4F    1 O4F
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H5F    1 C5F
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO6A    1 O6A
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO6C    1 O6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO6E    1 O6E
CONECT      H6F    1 C6F
CONECT     H6FA    1 C6F
CONECT     HO6F    1 O6F
END   
HET    CEY            129
HETSYN     CEY maltohexaose
HETNAM     CEY alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 CEY ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos
HETNAM   3 CEY yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy
HETNAM   4 CEY ranose
FORMUL      CEY    C36 H62 O31

RESIDUE   CF0      5
CONECT      C1     4 F1   H1   H2   H3
CONECT      F1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    CF0              5
HETSYN     CF0 Fluoro methyl group
HETNAM     CF0 fluoromethane
FORMUL      CF0    C1 H3 F1

RESIDUE   CF1     34
CONECT      O23    2 C23 HO23
CONECT      C23    3 O23  O24  C21
CONECT      O24    1 C23
CONECT      C21    3 C23  C5   C7
CONECT      C5     3 C21  C4   H5
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C2
CONECT      C2     4 O1   H2   H2A  H2B
CONECT      C3     3 C4   C8   H3
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C21  C8   N1
CONECT      N1     3 C7   C9   HN1
CONECT      C9     3 N1   C10  C15
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C9   C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    4 C13  F1   F3   F2
CONECT      F1     1 C14
CONECT      F3     1 C14
CONECT      F2     1 C14
CONECT     HO23    1 O23
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    CF1             34
HETNAM     CF1 2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-5-methoxy
HETNAM   2 CF1 benzoic acid
FORMUL      CF1    C15 H11 Cl1 F3 N1 O3

RESIDUE   CF2     68
CONECT      O6A    1 C6A
CONECT      C6A    3 O6A  N1A C5AA
CONECT      N1A    3 C6A  C2A  HA'
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A HA'1 HA'2
CONECT      N3A    2 C2A C4AA
CONECT     C5AA    3 C6A C4AA  N7A
CONECT     C4AA    3 N3A C5AA  N9A
CONECT      N7A    2C5AA  C8A
CONECT      C8A    3 N7A  N9A  HAA
CONECT      N9A    3C4AA  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A  HAB
CONECT     C2'A    4C1'A C3'A HAA1 HAA2
CONECT     C3'A    4C2'A O3'A C4'A  HAC
CONECT     O3'A    2C3'A  HAD
CONECT     O4'A    2C1'A C4'A
CONECT     C4'A    4C3'A O4'A C5'A  HAE
CONECT     C5'A    4C4'A  O1' HAB1 HAB2
CONECT      O1'    2C5'A  C5'
CONECT      C5'    3 O1'  O2'  N1'
CONECT      O2'    1 C5'
CONECT      N1'    3 C5'  C4'  H1'
CONECT      C4'    4 N1'  C1' H4'1 H4'2
CONECT      C1'    4 C4'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C9A  C10
CONECT      C9A    3 N10  C5A  C9
CONECT      C5A    3 C9A  C6   N5
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      N5     2 C5A  C4A
CONECT      C4A    3 N5   C4   C10
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C10    3 N10  C4A  N1
CONECT      N1     2 C10  C2
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      HA'    1 N1A
CONECT     HA'1    1 N2A
CONECT     HA'2    1 N2A
CONECT      HAA    1 C8A
CONECT      HAB    1C1'A
CONECT     HAA1    1C2'A
CONECT     HAA2    1C2'A
CONECT      HAC    1C3'A
CONECT      HAD    1O3'A
CONECT      HAE    1C4'A
CONECT     HAB1    1C5'A
CONECT     HAB2    1C5'A
CONECT      H1'    1 N1'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H3     1 N3
END   
HET    CF2             68
HETNAM     CF2 2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobe
HETNAM   2 CF2 nzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
FORMUL      CF2    C25 H26 N10 O7

RESIDUE   CF3     39
CONECT      C4     3 C2   C14  H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C14  H5
CONECT      C14    3 C4   C5   N1
CONECT      N1     3 C14  C12  HN1
CONECT      C12    3 N1   O1   C10
CONECT      O1     1 C12
CONECT      C10    4 C12  C8  H101 H102
CONECT      C8     4 C10  C6   H81  H82
CONECT      C6     4 C8   C7   H61  H62
CONECT      C7     4 C6   C9   H71  H72
CONECT      C9     4 C7   C11  H91  H92
CONECT      C11    4 C9   C13 H111 H112
CONECT      C13    3 C11  O2   C15
CONECT      O2     1 C13
CONECT      C15    4 C13  F3   F1   F2
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    CF3             39
HETNAM     CF3 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE
FORMUL      CF3    C15 H18 F3 N1 O2

RESIDUE   CF4     45
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C10
CONECT      C4A    3 C4   C10  N5
CONECT      C10    3 N1   C4A  N10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N1' H4'1 H4'2
CONECT      N1'    3 C4'  C5'  H1'
CONECT      C5'    3 N1'  O1'  O2'
CONECT      O1'    2 C5'  HA
CONECT      O2'    1 C5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H1'    1 N1'
CONECT      HA     1 O1'
END   
HET    CF4             45
HETNAM     CF4 [4-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-
HETNAM   2 CF4 10(2H)-yl)butyl]carbamic acid
FORMUL      CF4    C17 H19 N5 O4

RESIDUE   CF5     41
CONECT      O1P    1 P
CONECT      P      4 O1P  O3P  O2P  O5S
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT      O5S    2 P    C5S
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C5S  C3S  O4S  H4S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      O3S    2 C3S  H1
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 O4S  C2S  N3   H1S
CONECT      C2S    4 C3S  C1S  O2S  H2S
CONECT      O2S    2 C2S  H3
CONECT      N3     3 C1S  C2   C10
CONECT      C2     3 N3   N1   H2
CONECT      C10    3 N3   N4   C9
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     3 C10  C8   N1
CONECT      N1     2 C2   C9
CONECT      O8     2 C8   HO8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT      H1     1 O3S
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT      H3     1 O2S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
END   
HET    CF5             41
HETNAM     CF5 COFORMYCIN 5'-PHOSPHATE
FORMUL      CF5    C11 H17 N4 O8 P1

RESIDUE   CF9     34
CONECT      O50    1 N48
CONECT      N48    3 O50  O52  C41
CONECT      O52    1 N48
CONECT      C41    3 N48  C39  C43
CONECT      C39    3 C41  C37  H1
CONECT      C37    3 C39  C35  H2
CONECT      C43    3 C41  C45  H3
CONECT      C45    3 C43  C35  H4
CONECT      C35    3 C37  C45  C31
CONECT      C31    3 C35  O33  O29
CONECT      O33    1 C31
CONECT      O29    2 C31  C13
CONECT      C13    3 O29  C3   C14
CONECT      C3     3 C13  C4   C2
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C6   C2   C22
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  C16  H9
CONECT      C16    3 C15  C2   O24
CONECT      C2     3 C3   C1   C16
CONECT      O24    2 C16  C22
CONECT      C22    3 C1   O24  O27
CONECT      O27    1 C22
CONECT      H1     1 C39
CONECT      H2     1 C37
CONECT      H3     1 C43
CONECT      H4     1 C45
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C14
CONECT      H9     1 C15
END   
HET    CF9             34
HETNAM     CF9 2-oxo-2H-naphtho[1,8-bc]furan-6-yl 4-nitrobenzoate
FORMUL      CF9    C18 H9 N1 O6

RESIDUE   CFA     19
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1' H2C1 H2C2
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CL3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  CL4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      CL3    1 C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      O1'    2 C2   C1'
CONECT      CL4    1 C4'
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1     1 O1
END   
HET    CFA             19
HETSYN     CFA 2,4-DICHLOROPHENOXYACETIC ACID
HETNAM     CFA (2,4-DICHLOROPHENOXY)ACETIC ACID
FORMUL      CFA    C8 H6 Cl2 O3

RESIDUE   CFB     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  F    C1'  H2'
CONECT      F      1 C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   CL   N1
CONECT      CL     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    CFB             31
HETSYN     CFB CLOFARABINE
HETNAM     CFB 2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-ARABINOFURANOSYL)-9H-
HETNAM   2 CFB PURIN-6-AMINE
FORMUL      CFB    C10 H11 Cl1 F1 N5 O3

RESIDUE   CFC     34
CONECT      C1     4 C2   C5   C11  FE
CONECT      C2     4 C1   C3   FE   H2
CONECT      C3     4 C2   C4   FE   H3
CONECT      C4     4 C3   C5   FE   H4
CONECT      C5     4 C1   C4   FE   H5
CONECT      C6     4 C7   C10  FE   C14
CONECT      C7     4 C6   C8   FE   H7
CONECT      C8     4 C7   C9   FE   H8
CONECT      C9     4 C8   C10  FE   H9
CONECT      C10    4 C6   C9   FE   H10
CONECT      O1     1 C11
CONECT      O2     2 C14  HO2
CONECT      C11    3 C1   O1   N1
CONECT      O3     1 C14
CONECT      N1     3 C11  C12  C13
CONECT      C12    4 N1  H121 H122 H123
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    3 C6   O2   O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    CFC             34
HETNAM     CFC 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE
FORMUL      CFC    C14 H15 Fe1 N1 O3

RESIDUE   CFD     25
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB2  CB1  HA
CONECT      C      3 O    CD   H
CONECT      O      1 C
CONECT      CB2    4 CA   HB2 HB2A HB2B
CONECT      CB1    3 CA   CG1  CG2
CONECT      CG1    3 CB1  CD  H1G1
CONECT      CG2    4 CB1  HG2 HG2A HG2B
CONECT      CD     4 C    CG1  CE   HD
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     H1G1    1 CG1
CONECT      HD     1 CD
CONECT      HNA    1 N
CONECT      H      1 C
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
END   
HET    CFD             25
HETNAM     CFD (2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
FORMUL      CFD    C8 H15 N1 O1

RESIDUE   CFE     36
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C10  C1S
CONECT      N4     2 C5   C10
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N3   N4   C9
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      C3S    4 C2S  O3S  C4S  H3S
CONECT      O3S    2 C3S HO3S
CONECT      C4S    4 C3S  O4S  C5S  H4S
CONECT      O4S    2 C1S  C4S
CONECT      C5S    4 C4S  O5S  H5S H5SA
CONECT      O5S    2 C5S HO5S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
CONECT      H3S    1 C3S
CONECT     HO3S    1 O3S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
CONECT     HO5S    1 O5S
END   
HET    CFE             36
HETSYN     CFE Coformycin
HETNAM     CFE (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4
HETNAM   2 CFE ,5-d][1,3]diazepin-8-ol
FORMUL      CFE    C11 H16 N4 O5

RESIDUE   CFF     24
CONECT      N1     3 C2   C10  C6
CONECT      C2     3 N1   N3   O11
CONECT      C10    4 N1  H101 H102 H103
CONECT      C6     3 N1   C5   O13
CONECT      N3     3 C2   C12  C4
CONECT      O11    1 C2
CONECT      C12    4 N3  H121 H122 H123
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     2 C4   C8
CONECT      O13    1 C6
CONECT      N7     3 C5   C8   C14
CONECT      C8     3 N9   N7   H81
CONECT      C14    4 N7  H141 H142 H143
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H81    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    CFF             24
HETSYN     CFF 3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
HETNAM     CFF CAFFEINE
FORMUL      CFF    C8 H10 N4 O2

RESIDUE   CFH     12
CONECT      F7     1 C1
CONECT      C1     4 F7   F5   F6   C2
CONECT      F5     1 C1
CONECT      F6     1 C1
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   HO4
CONECT      C3     4 C2   F10  F8   F9
CONECT      F10    1 C3
CONECT      F8     1 C3
CONECT      F9     1 C3
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    CFH             12
HETNAM     CFH 1,1,1,3,3,3-hexafluoropropan-2-ol
FORMUL      CFH    C3 H2 F6 O1

RESIDUE   CFI     16
CONECT      O01    1 N02
CONECT      N02    2 O01  N03
CONECT      N03    3 N02  O04  C05
CONECT      O04    2 N03  H1
CONECT      C05    3 N03  C06  C10
CONECT      C06    3 C05  C07  H2
CONECT      C07    3 C06  C08  H3
CONECT      C08    3 C07  C09  H4
CONECT      C09    3 C08  C10  H5
CONECT      C10    3 C05  C09  H6
CONECT      H1     1 O04
CONECT      H2     1 C06
CONECT      H3     1 C07
CONECT      H4     1 C08
CONECT      H5     1 C09
CONECT      H6     1 C10
END   
HET    CFI             16
HETNAM     CFI 1-hydroxy-2-oxo-1-phenylhydrazine
FORMUL      CFI    C6 H6 N2 O2

RESIDUE   CFK     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   S11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N15
CONECT      C10    3 C9   S11  C12
CONECT      S11    2 C7   C10
CONECT      C12    3 C10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 HN14 HN1A
CONECT      N15    3 C9   C16 HN15
CONECT      C16    3 N15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16 HN18 HN1B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT     HN15    1 N15
CONECT     HN18    1 N18
CONECT     HN1B    1 N18
END   
HET    CFK             29
HETNAM     CFK 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
FORMUL      CFK    C12 H11 N3 O2 S1

RESIDUE   CFL     34
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  F    H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C2'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CFL             34
HETSYN     CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
HETNAM     CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 CFL ofuranosyl)pyrimidin-2(1H)-one
FORMUL      CFL    C9 H13 F1 N3 O7 P1

RESIDUE   CFM     17
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE2    3 S1A  S2A  S2B
CONECT      FE3    3 S4A  S2A  S5
CONECT      FE4    3 S1A  S4A  S3A
CONECT      FE5    3 S3A  S1B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S3B  S4B  S5
CONECT      MO1    3 S1B  S3B  S4B
CONECT      S1A    3 FE1  FE2  FE4
CONECT      S4A    3 FE1  FE3  FE4
CONECT      S3A    2 FE4  FE5
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S1B    3 FE5  FE6  MO1
CONECT      S2B    2 FE2  FE6
CONECT      S3B    3 FE6  FE7  MO1
CONECT      S4B    3 FE5  FE7  MO1
CONECT      S5     2 FE3  FE7
END   
HET    CFM             17
HETNAM     CFM FE-MO-S CLUSTER
FORMUL      CFM    Fe7 Mo1 S9

RESIDUE   CFN     18
CONECT      S3A    2 FE4  FE5
CONECT      FE4    4 S3A  S1A  S4A  NX
CONECT      S1A    3 FE4  FE2  FE1
CONECT      S4A    3 FE4  FE3  FE1
CONECT      FE3    4 S4A  S2A  S5A  NX
CONECT      S2A    3 FE3  FE2  FE1
CONECT      FE7    4 S4B  S3B  S5A  NX
CONECT      S4B    3 FE7  MO1  FE5
CONECT      MO1    3 S4B  S1B  S3B
CONECT      S1B    3 MO1  FE6  FE5
CONECT      FE6    4 S1B  S2B  S3B  NX
CONECT      FE2    4 S1A  S2A  S2B  NX
CONECT      FE1    3 S1A  S4A  S2A
CONECT      FE5    4 S3A  S4B  S1B  NX
CONECT      S2B    2 FE6  FE2
CONECT      S3B    3 FE7  MO1  FE6
CONECT      S5A    2 FE3  FE7
END   
HET    CFN             18
HETNAM     CFN FE(7)-MO-S(9)-N CLUSTER
FORMUL      CFN    Fe7 Mo1 N1 S9

RESIDUE   CFO      4
CONECT      CL     1 FE2
CONECT      FE2    2 CL   O
CONECT      O      2 FE2  FE1
CONECT      FE1    1 O
END   
HET    CFO              4
HETNAM     CFO CHLORO DIIRON-OXO MOIETY
FORMUL      CFO    Cl1 Fe2 O1

RESIDUE   CFP     13
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL6  N1
CONECT      CL6    1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   F2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      F2     1 C2
CONECT      HN9    1 N9
CONECT      H8     1 C8
END   
HET    CFP             13
HETNAM     CFP 6-CHLORO-2-FLUOROPURINE
FORMUL      CFP    C5 H2 Cl1 F1 N4

RESIDUE   CFQ     40
CONECT      AS     4 C1   C2   C3   C4
CONECT      C1     4 AS  H1C1 H1C2 H1C3
CONECT      C2     4 AS  H2C1 H2C2 H2C3
CONECT      C3     4 AS  H3C1 H3C2 H3C3
CONECT      C4     4 AS   C5  H4C1 H4C2
CONECT      C5     4 C4   O1  H5C1 H5C2
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C14  C7   H6
CONECT      C14    4 C6   F1   F2   F3
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N2     3 C8   O2   O3
CONECT      O2     2 N2   H2
CONECT      O3     1 N2
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 O2
END   
HET    CFQ             40
HETNAM     CFQ 1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
FORMUL      CFQ    C13 H19 As1 F3 N1 O3 2+

RESIDUE   CFS     36
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2  HZ1  HZ2
CONECT      CH     4 CA   OH1  CM   HCH
CONECT      OH1    2 CH   HH1
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HCH    1 CH
CONECT      HH1    1 OH1
CONECT      HXT    1 OXT
END   
HET    CFS             36
HETNAM     CFS 4-AMINO-5-CYCLOHEXYL-2,2-DIFLUORO-3-HYDROXY-PENTANOIC A
HETNAM   2 CFS CID
FORMUL      CFS    C11 H19 F2 N1 O3

RESIDUE   CFT      5
CONECT      C1     4 FB1  FB2  FB3  H1
CONECT      FB1    1 C1
CONECT      FB2    1 C1
CONECT      FB3    1 C1
CONECT      H1     1 C1
END   
HET    CFT              5
HETNAM     CFT TRIFLUOROMETHANE
FORMUL      CFT    C1 H1 F3

RESIDUE   CFV     32
CONECT      OAN    2 PAM HOAN
CONECT      PAM    4 OAN  OAO  OAP  CAL
CONECT      OAO    1 PAM
CONECT      OAP    2 PAM HOAP
CONECT      CAL    4 PAM  OAK  HAL HALA
CONECT      OAK    2 CAL  CAJ
CONECT      CAJ    4 OAK  CAQ  CAA  HAJ
CONECT      CAQ    4 CAJ  OAR  HAQ HAQA
CONECT      OAR    2 CAQ HOAR
CONECT      CAA    4 CAJ  NAB  HAA HAAA
CONECT      NAB    3 CAA  CAC  CAH
CONECT      CAC    3 NAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  NAF  NAG
CONECT      NAF    3 CAE HNAF HNAA
CONECT      NAG    2 CAE  CAH
CONECT      CAH    3 NAB  NAG  OAI
CONECT      OAI    1 CAH
xxCONECT     HOAN    1 OAN
xxCONECT     HOAP    1 OAP
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
END   
HET    CFV             32
HETNAM     CFV [(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan
HETNAM   2 CFV -2-yl]oxymethylphosphonic acid
FORMUL      CFV    C8 H14 N3 O6 P1

RESIDUE   CFX     45
CONECT      C4     3 O5   N1   C3
CONECT      O5     1 C4
CONECT      N1     3 C4   C2   C11
CONECT      C2     4 N1   S8   C3   HC2
CONECT      S8     2 C2   C9
CONECT      C9     4 S8   C10 HC91 HC92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 N1   C10  C12
CONECT      C15    4 C10  O30 H151 H152
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  HXT
CONECT      C3     4 C4   C2   O16  N18
CONECT      O16    2 C3   C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      N18    3 C3   C19  H18
CONECT      C19    3 N18  O21  C20
CONECT      O21    1 C19
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    3 C20  S24  C27
CONECT      S24    2 C23  C25
CONECT      C25    3 S24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C23  C26  H27
CONECT      O30    2 C15  C31
CONECT      C31    3 O30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31 H331 H332
CONECT      HC2    1 C2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HXT    1 O14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 N33
CONECT     H332    1 N33
END   
HET    CFX             45
HETNAM     CFX CEFOXITIN
FORMUL      CFX    C16 H17 N3 O7 S2

RESIDUE   CFY     55
CONECT      N      3 CA1  HN1  HN2
CONECT      CA1    4 N    C1   CB1  HA1
CONECT      C1     4 CA1  O1   N2   SG
CONECT      O1     2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CD2  HE2
CONECT      CD2    3 CG1  CE2  HD2
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  N3   N4
CONECT      CB2    4 CA2  SG  HB21 HB22
CONECT      SG     2 C1   CB2
CONECT      N3     2 C2   CA3
CONECT      CA3    3 N3   C3   CB3
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB3    3 CA3  CG2 HB31
CONECT      CG2    3 CB3  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OH
CONECT      OH     2 CZ2  HOH
CONECT      N4     3 C2   C3   CA4
CONECT      CA4    4 N4   C   HA41 HA42
CONECT      C      3 CA4  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT      HO1    1 O1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HOH    1 OH
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HXT    1 OXT
END   
HET    CFY             55
HETSYN     CFY CHROMOPHORE (PHE-CYS-TYR-GLY)
HETNAM     CFY [(4Z)-2-{(2R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-
HETNAM   2 CFY 2,5-dihydro-1,3-thiazol-4-yl}-4-(4-hydroxybenzylidene)-
HETNAM   3 CFY 5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
FORMUL      CFY    C23 H22 N4 O5 S1

RESIDUE   CFZ     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    CFZ             34
HETNAM     CFZ 2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
FORMUL      CFZ    C9 H13 F1 N3 O7 P1

RESIDUE    CG     31
CONECT      C1     3 C2   C9   H11
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   N6   N7
CONECT      N6     2 C5  HN61
CONECT      N7     3 C5  HN71 HN72
CONECT      C8     3 C4   C9   H81
CONECT      C9     3 C1   C8   H91
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C2   C11  N13
CONECT      N13    2 C12  N14
CONECT      N14    3 N13  C15 H141
CONECT      C15    3 N14  N16  N17
CONECT      N16    2 C15 H161
CONECT      N17    3 C15 H171 H172
CONECT      H11    1 C1
CONECT     HN61    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 N14
CONECT     H161    1 N16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    CG              31
HETNAM     CG  4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRAZONE
FORMUL      CG     C11 H14 N6

RESIDUE   CG1     41
CONECT      OP3    2 P    C
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      C      4 OP3  H    HA   HB
xxCONECT     HOP1    1 OP1
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
END   
HET    CG1             41
HETNAM     CG1 5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine
FORMUL      CG1    C11 H16 N5 O8 P1

RESIDUE   CG2     65
CONECT      N1G    3 C2G  C6G HNG1
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H2G1 H2G2
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  CA'
CONECT      CA'    4 N9G  CB'  OD'  HC'
CONECT      CB'    4 CA'  OB'  CC'  HCA
CONECT      OB'    2 CB'  HO'
CONECT      CC'    4 CB'  OC'  CD'  HCB
CONECT      OC'    2 CC'  HOA
CONECT      CD'    4 CC'  OD'  CE'  HCC
CONECT      OD'    2 CA'  CD'
CONECT      CE'    4 CD'  OE' HC'1 HC'2
CONECT      OE'    2 CE'  P
CONECT      P      4 OE'  O1P  O2P  O2'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 C5'  HOB
CONECT      C5'    4 O5'  C4' HCA1 HCA2
CONECT      C4'    4 C5'  O4'  C3'  HCD
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HCE
CONECT      O3'    2 C3'  HOC
CONECT      C2'    4 C3'  O2'  C1'  HCG
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N1U  HCF
CONECT      N1U    3 C1'  C2U  C6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    2 C2U  C4U
CONECT      C4U    3 N3U  C5U  N4C
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      N4C    3 C4U H4C1 H4C2
CONECT     HNG1    1 N1G
CONECT     H2G1    1 N2G
CONECT     H2G2    1 N2G
CONECT      H8G    1 C8G
CONECT      HC'    1 CA'
CONECT      HCA    1 CB'
CONECT      HO'    1 OB'
CONECT      HCB    1 CC'
CONECT      HOA    1 OC'
CONECT      HCC    1 CD'
CONECT     HC'1    1 CE'
CONECT     HC'2    1 CE'
xxCONECT      H2P    1 O2P
CONECT      HOB    1 O5'
CONECT     HCA1    1 C5'
CONECT     HCA2    1 C5'
CONECT      HCD    1 C4'
CONECT      HCE    1 C3'
CONECT      HOC    1 O3'
CONECT      HCG    1 C2'
CONECT      HCF    1 C1'
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
END   
HET    CG2             65
HETNAM     CG2 CYTIDYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      CG2    C19 H25 N8 O12 P1

RESIDUE   CG3     16
CONECT      NBG    3 OBH  OBI  CBB
CONECT      OBH    2 NBG  HBO
CONECT      OBI    1 NBG
CONECT      CBB    3 NBG  CAW  CBA
CONECT      CAW    3 CBB  CAX  OAO
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      OAO    2 CAW  HAO
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAO    1 OAO
CONECT      HBO    1 OBH
END   
HET    CG3             16
HETNAM     CG3 HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM
FORMUL      CG3    C6 H6 N1 O3 1+

RESIDUE   CGA     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   CD   H8   H9
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   C2
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 OE2  C1   H10  H11
CONECT      O1     1 C1
CONECT      O2     2 C1   H12
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    CGA             25
HETNAM     CGA CARBOXYMETHYLATED GLUTAMIC ACID
FORMUL      CGA    C7 H11 N1 O6

RESIDUE   CGB     25
CONECT      O2     2 C2   HO
CONECT      C2     4 O2   N1   C8   C3
CONECT      N1     3 C2   C6   H1
CONECT      C8     4 C2   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 N1   C7   C5   H6
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C6   C4   O5   H5
CONECT      O5     2 C5   HC
CONECT      HO     1 O2
CONECT      H1     1 N1
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      HC     1 O5
END   
HET    CGB             25
HETSYN     CGB (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETR
HETSYN   2 CGB OL
HETNAM     CGB CALYSTEGINE B2
FORMUL      CGB    C7 H13 N1 O4

RESIDUE   CGE     37
CONECT      C      3 O    CA   OAM
CONECT      N      3 CA   CAK  CAL
CONECT      O      1 C
CONECT      CL1    1 CAP
CONECT      CA     4 C    N    CAS  HA
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAD    3 CAE  CAG  HAD
CONECT      CAE    3 CAD  CAH  HAE
CONECT      CAF    3 CAI  SAN  HAF
CONECT      CAG    3 CAD  CAP  HAG
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAI    3 CAF  CAQ  HAI
CONECT      CAJ    4 CAK  CAR  HAJ HAJA
CONECT      CAK    4 N    CAJ  HAK HAKA
CONECT      CAL    4 N    CAQ  HAL HALA
CONECT      OAM    2 C    CAA
CONECT      SAN    2 CAF  CAR
CONECT      CAP    3 CL1  CAG  CAS
CONECT      CAQ    3 CAI  CAL  CAR
CONECT      CAR    3 CAJ  SAN  CAQ
CONECT      CAS    3 CA   CAH  CAP
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    CGE             37
HETSYN     CGE methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]py
HETSYN   2 CGE ridin-5(4H)-yl)ethanoate
HETNAM     CGE Clopidogrel
FORMUL      CGE    C16 H16 Cl1 N1 O2 S1

RESIDUE   CGF     31
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C7   N1   C2
CONECT      C7     4 C1   N7   O7   H7
CONECT      N7     3 C7  HN71 HN72
CONECT      O7     2 C7   HO7
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    CGF             31
HETNAM     CGF C-(1-AZIDO-ALPHA-D-GLUCOPYRANOSYL) FORMAMIDE
FORMUL      CGF    C7 H14 N4 O6

RESIDUE   CGH     29
CONECT      C14    3 O32  C5   OXT
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C50  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C52  H46 H46A
CONECT      C52    4 C46  C51  H52 H52A
CONECT      C51    4 C52  C50  H51 H51A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    CGH             29
HETNAM     CGH N-cycloheptylglycine
FORMUL      CGH    C9 H17 N1 O2

RESIDUE   CGK     70
CONECT      O      2 CX   H1
CONECT      CX     4 O    CY   O1   SX
CONECT      CY     4 CX   CT   H2   H3
CONECT      CT     4 CY   CI   H4   H5
CONECT      CI     3 CT   OI2  OI1
CONECT      OI2    2 CI   H6
CONECT      OI1    1 CI
CONECT      O1     2 CX   C2
CONECT      C2     4 O1   C1   C3   H7
CONECT      C1     4 C2   SX   O3   H8
CONECT      SX     2 CX   C1
CONECT      C3     4 C2   O2   C4   H9
CONECT      O2     2 C3   H10
CONECT      C4     4 C3   O3   C5   H11
CONECT      O3     2 C1   C4
CONECT      C5     4 C4   O4   H12  H13
CONECT      O4     2 C5   P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     2 P1   H14
CONECT      O6     1 P1
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O9   O8   O10
CONECT      O9     1 P2
CONECT      O8     2 P2   H15
CONECT      O10    2 P2   CA1
CONECT      CA1    4 O10  CA2  H16  H17
CONECT      CA2    4 CA1  OA3  CA3  H18
CONECT      OA3    2 CA2  CA5
CONECT      CA5    4 OA3  CA4  N9A  H19
CONECT      CA4    4 CA5  OA2  CA3  H20
CONECT      OA2    2 CA4  H21
CONECT      CA3    4 CA2  CA4  OA1  H22
CONECT      OA1    2 CA3  H23
CONECT      N9A    3 CA5  C4A  C8A
CONECT      C4A    3 N9A  C5M  N3A
CONECT      C5M    3 C4A  N7A  C6A
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N9A  N7A  H24
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H25
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5M  N1A  N6A
CONECT      N6A    3 C6A  H26  H27
CONECT      H1     1 O
CONECT      H2     1 CY
CONECT      H3     1 CY
CONECT      H4     1 CT
CONECT      H5     1 CT
CONECT      H6     1 OI2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C3
CONECT      H10    1 O2
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C5
xxCONECT      H14    1 O5
xxCONECT      H15    1 O8
CONECT      H16    1 CA1
CONECT      H17    1 CA1
CONECT      H18    1 CA2
CONECT      H19    1 CA5
CONECT      H20    1 CA4
CONECT      H21    1 OA2
CONECT      H22    1 CA3
CONECT      H23    1 OA1
CONECT      H24    1 C8A
CONECT      H25    1 C2A
CONECT      H26    1 N6A
CONECT      H27    1 N6A
END   
HET    CGK             70
HETNAM     CGK 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-
HETNAM   2 CGK (6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-
HETNAM   3 CGK yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]
HETNAM   4 CGK oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxat
HETNAM   5 CGK hiol-2-yl]propanoic acid
FORMUL      CGK    C19 H27 N5 O16 P2 S1

RESIDUE   CGL     49
CONECT      N      3 CA   H    HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SG2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB12 HB13
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB22 HB23
CONECT      SG2    2 SG   CB2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      H      1 N
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    CGL             49
HETNAM     CGL CYSTINE-GLUTATHIONE
FORMUL      CGL    C13 H22 N4 O8 S2

RESIDUE   CGN     15
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   N    OE1
CONECT      N      3 CD   CA   HN
CONECT      OE1    1 CD
CONECT      C      3 CA   O    H
CONECT      CA     4 CB   N    C    HA
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HN     1 N
CONECT      H      1 C
CONECT      HA     1 CA
END   
HET    CGN             15
HETNAM     CGN 5-OXO-PYRROLIDINE-2-CARBALDEHYDE
FORMUL      CGN    C5 H7 N1 O2

RESIDUE   CGO     70
CONECT      OAA    2 SAD  NAA
CONECT      CAB    3 CBP  CBT  HAB
CONECT      OAC    1 SAD
CONECT      SAD    4 OAA  OAC  OAE  CAI
CONECT      OAE    1 SAD
CONECT      CAF    3 CAG  CAK  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 SAD  CAH  CAJ
CONECT      CAJ    3 CAI  CAO  HAJ
CONECT      CAK    3 CAF  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAH  CAL  CAN
CONECT      CAN    3 CAM  CAO  NAV
CONECT      CAO    3 CAJ  CAN  NAP
CONECT      NAP    2 CAO  NAQ
CONECT      NAQ    2 NAP  CAR
CONECT      CAR    3 NAQ  CAS  CAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAY  HAT
CONECT      OAU    2 SBC  NAU
CONECT      NAV    3 CAN HNAV HNAA
CONECT      CAW    3 CAR  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  CAZ
CONECT      CAZ    3 CAY  CBA  CBG
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CBI  HBB
CONECT      SBC    4 OAU  OBE  OBF  CBR
CONECT      NBD    3 CBM HNBD HNBA
CONECT      OBE    1 SBC
CONECT      OBF    1 SBC
CONECT      CBG    3 CAZ  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBB  CBH  NBJ
CONECT      NBJ    2 CBI  NBK
CONECT      NBK    2 NBJ  CBL
CONECT      CBL    3 NBK  CBM  CBQ
CONECT      CBM    3 NBD  CBL  CBN
CONECT      CBN    3 CBM  CBO  CBS
CONECT      CBO    3 CBN  CBP  HBO
CONECT      CBP    3 CAB  CBO  HBP
CONECT      CBQ    3 CBL  CBR  HBQ
CONECT      CBR    3 SBC  CBQ  CBS
CONECT      CBS    3 CBN  CBR  CBT
CONECT      CBT    3 CAB  CBS  HBT
CONECT      NAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      NAU    1 OAU
CONECT     HNAV    1 NAV
CONECT     HNAA    1 NAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HNBD    1 NBD
CONECT     HNBA    1 NBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBT    1 CBT
END   
HET    CGO             70
HETSYN     CGO congo red
HETNAM     CGO sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-
HETNAM   2 CGO diyl)bis(4-aminonaphthalene-1-sulfonate)
FORMUL      CGO    C32 H22 N6 Na2 O6 S2

RESIDUE   CGP     63
CONECT      P      4 O1P  O2P  O3B  O5D
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5B    2 C5X HO5C
CONECT      C5X    4 O5B  C4X H51C H52C
CONECT      C4X    4 C5X  O4B  C3X  H4B
CONECT      O4B    2 C4X  C1X
CONECT      C3X    4 C4X  O3B  C2X  H3B
CONECT      O3B    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4B  C2X  N1C  H1B
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5D    2 P    C5D
CONECT      C5D    4 O5D  C4D H51G H52G
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3G
CONECT      C2D    4 C3D  C1D H21G H22G
CONECT      C1D    4 O4D  C2D  N9G  H1D
CONECT      N9G    3 C1D  C8G  C4G
CONECT      C8G    3 N9G  N7G  H8G
CONECT      N7G    2 C8G  C5G
CONECT      C5G    3 N7G  C6G  C4G
CONECT      C6G    3 C5G  O6G  N1G
CONECT      O6G    1 C6G
CONECT      N1G    3 C6G  C2G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN1G HN2G
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N9G  C5G  N3G
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5B
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4B    1 C4X
CONECT      H3B    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1B    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51G    1 C5D
CONECT     H52G    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3G    1 O3D
CONECT     H21G    1 C2D
CONECT     H22G    1 C2D
CONECT      H1D    1 C1D
CONECT      H8G    1 C8G
CONECT      H1G    1 N1G
CONECT     HN1G    1 N2G
CONECT     HN2G    1 N2G
END   
HET    CGP             63
HETNAM     CGP 2'-DEOXYCYTIDINE-2'-DEOXYGUANOSINE-3',5'-MONOPHOSPHATE
FORMUL      CGP    C19 H25 N8 O10 P1

RESIDUE   CGQ     48
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C3   N8   H71
CONECT      N8     2 C7   N12
CONECT      C9     3 C1   N10  N11
CONECT      N10    3 C9  H101 H102
CONECT      N11    3 C9  H111 H112
CONECT      N12    3 N8   C13 H121
CONECT      C13    3 N12  N15  N19
CONECT      N15    3 C13 H151 H152
CONECT      N19    3 C13  N20 H191
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22 H211
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26 H271
CONECT      C28    3 C26  N29  N30
CONECT      N29    3 C28 H291 H292
CONECT      N30    3 C28 H301 H302
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 N12
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H191    1 N19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    CGQ             48
HETSYN     CGQ CGP40215A, BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] C
HETSYN   2 CGQ ARBONIMIDIC DIHYDRAZIDE
HETNAM     CGQ 3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[A
HETNAM   2 CGQ MINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM
FORMUL      CGQ    C17 H22 N9 3+

RESIDUE   CGR     59
CONECT      O2B    2 PB  HO2B
CONECT      PB     4 O2B  O1B  O3  O5'R
CONECT      O1B    1 PB
CONECT      O3     2 PB   PA
CONECT      PA     4 O3   O2A  O1A  O5'
CONECT      O2A    1 PA
CONECT      O1A    2 PA  HO1A
CONECT     O5'R    2 PB  C5'R
CONECT     C5'R    4O5'R C4'R  H51  H52
CONECT     C4'R    4C5'R O4'R C3'R HC4'
CONECT     O4'R    2C4'R C1'R
CONECT     C1'R    4O4'R C2'R  N7  HC1'
CONECT     C2'R    4C1'R O2'R C3'R HC2'
CONECT     O2'R    2C2'R  HO2
CONECT     C3'R    4C4'R C2'R O3'R HC3'
CONECT     O3'R    2C3'R  HO3
CONECT      N7     3C1'R  C8   C5A
CONECT      C8     4 N7   N9   H81  H82
CONECT      N9     3 C8   C1'  C4A
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4A    3 N9   C5A  N3A
CONECT      C5A    3 N7   C4A  C6A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A H2A1 H2A2
CONECT      N1A    3 C2A  C6A HN1A
CONECT      C6A    3 C5A  N1A  O6A
CONECT      O6A    1 C6A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT      H51    1C5'R
CONECT      H52    1C5'R
CONECT     HC4'    1C4'R
CONECT     HC1'    1C1'R
CONECT     HC2'    1C2'R
CONECT      HO2    1O2'R
CONECT     HC3'    1C3'R
CONECT      HO3    1O3'R
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     HN1A    1 N1A
END   
HET    CGR             59
HETSYN     CGR CYCLIC GDP-RIBOSE
HETNAM     CGR CYCLIC GUANOSINE DIPHOSPHATE-RIBOSE
FORMUL      CGR    C15 H23 N5 O14 P2

RESIDUE   CGS     50
CONECT      N1     3 CC   CA   S4
CONECT      CC     4 N1   C5   HC1  HC2
CONECT      CA     4 N1   C34  CB   HA
CONECT      S4     4 N1   C17  O32  O33
CONECT      C5     3 CC   CD   CY
CONECT      CD     3 C5   CE   HD
CONECT      CE     3 CD   CZ   HE
CONECT      CZ     3 CE   N11  HZ
CONECT      N11    2 CZ   CY
CONECT      CY     3 C5   N11  HY
CONECT      C17    3 S4   CE2  CE1
CONECT      CE2    3 C17  CD2  HE2
CONECT      CD2    3 CE2  C20  HD2
CONECT      C20    3 CD2  CD1  O27
CONECT      CD1    3 C20  CE1  HD1
CONECT      CE1    3 C17  CD1  HE1
CONECT      O27    2 C20  COM
CONECT      COM    4 O27 HOM1 HOM2 HOM3
CONECT      O32    1 S4
CONECT      O33    1 S4
CONECT      C34    3 CA   N35  O47
CONECT      N35    3 C34  O48  H49
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      O47    1 C34
CONECT      O48    2 N35  H50
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HA     1 CA
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HY     1 CY
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HOM1    1 COM
CONECT     HOM2    1 COM
CONECT     HOM3    1 COM
CONECT      H49    1 N35
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      H50    1 O48
END   
HET    CGS             50
HETSYN     CGS CGS-27023A
HETNAM     CGS N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)A
HETNAM   2 CGS MINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE
FORMUL      CGS    C18 H23 N3 O5 S1

RESIDUE   CGT     47
CONECT      C1     4 S1   C2   C7   H1
CONECT      S1     2 C1   C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C7   C6   H5
CONECT      C7     4 C1   C5  H7C1 H7C2
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      CB     4 CG   C13 HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C13    3 S1   CB   N17
CONECT      N17    2 C13  O18
CONECT      O18    2 N17  S19
CONECT      S19    4 O18  O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H22    1 O22
END   
HET    CGT             47
HETSYN     CGT (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCL
HETSYN   2 CGT OHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     CGT CARBA-GLUCOTROPAEOLIN
FORMUL      CGT    C15 H21 N1 O8 S2

RESIDUE   CGU     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    3 CG  OE11 OE12
CONECT      CD2    3 CG  OE21 OE22
CONECT     OE11    1 CD1
CONECT     OE12    2 CD1 HE12
CONECT     OE21    1 CD2
CONECT     OE22    2 CD2 HE22
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HE12    1OE12
CONECT     HE22    1OE22
END   
HET    CGU             22
HETNAM     CGU GAMMA-CARBOXY-GLUTAMIC ACID
FORMUL      CGU    C6 H9 N1 O6

RESIDUE    CH     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CH              36
HETNAM     CH  N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      CH     C9 H15 N3 O8 P1 1+

RESIDUE   CH0    216
CONECT      C1     4 O1   C2   O5  H114
CONECT      O1     2 C1   C34
CONECT      C2     4 C1   O2   C3   H1
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C4   C55
CONECT      C5     4 C4   O5   C6   H6
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H7   H8
CONECT      O6     2 C6   H9
CONECT      C7     4 C8   C12  H10  H11
CONECT      C8     4 C7   C9   O8   H12
CONECT      C9     4 C8   C10  H13  H14
CONECT      C10    4 C9   C11  C13  H15
CONECT      C11    4 C10  C12  C16  C24
CONECT      C12    4 C7   C11  H16  H17
CONECT      C13    4 C10  C14  H18  H19
CONECT      C14    4 C13  C15  O7   H20
CONECT      C15    4 C14  C16  C17  H21
CONECT      C16    4 C11  C15  C20  H22
CONECT      C17    4 C15  C18  C21  H23
CONECT      C18    4 C17  C19  C23  C25
CONECT      C19    4 C18  C20  O9   H24
CONECT      C20    4 C16  C19  H25  H26
CONECT      C21    4 C17  C22  H27  H28
CONECT      C22    4 C21  C23  H29  H30
CONECT      C23    4 C18  C22  C26  H31
CONECT      C24    4 C11  H32  H33  H34
CONECT      C25    4 C18  H35  H36  H37
CONECT      O7     2 C14  C33
CONECT      O8     2 C8   C35
CONECT      C26    4 C23  C27  C30  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C27  C29  H41  H42
CONECT      C29    4 C28  H43  H44  H45
CONECT      C30    4 C26  H46  H47  H48
CONECT      O9     2 C19  C31
CONECT      C31    4 O9   C32  H49  H50
CONECT      C32    4 C31  O11  H51  H52
CONECT      C33    4 O7   C34  H53  H54
CONECT      C34    4 O1   C33  H55  H56
CONECT      C35    4 O8   C36  H57  H58
CONECT      C36    4 C35  O10  H59  H60
CONECT      O10    2 C36  C43
CONECT      O11    2 C32  C37
CONECT      C37    4 O11  C38  O12  H61
CONECT      C38    4 C37  C39  O15  H62
CONECT      O12    2 C37  C40
CONECT      C39    4 C38  C41  O16  H63
CONECT      C40    4 O12  C41  C42  H64
CONECT      C41    4 C39  C40  O13  H65
CONECT      O13    2 C41  C56
CONECT      C42    4 C40  O14  H66  H67
CONECT      O14    2 C42  H68
CONECT      O15    2 C38  H69
CONECT      O16    2 C39  H70
CONECT      C43    4 O10  O17  C44  H71
CONECT      O17    2 C43  C46
CONECT      C44    4 C43  C45  O20  H72
CONECT      C45    4 C44  C47  O21  H73
CONECT      C46    4 O17  C47  C48  H74
CONECT      C47    4 C45  C46  O18  H75
CONECT      O18    2 C47  C49
CONECT      C48    4 C46  O19  H76  H77
CONECT      O19    2 C48  H78
CONECT      O20    2 C44  H79
CONECT      O21    2 C45  H80
CONECT      C49    4 O18  O22  C50  H81
CONECT      O22    2 C49  C52
CONECT      C50    4 C49  C51  O25  H82
CONECT      C51    4 C50  C53  O26  H83
CONECT      C52    4 O22  C53  C54  H84
CONECT      C53    4 C51  C52  O23  H85
CONECT      O23    2 C53  H86
CONECT      C54    4 C52  O24  H87  H88
CONECT      O24    2 C54  H89
CONECT      O25    2 C50  H90
CONECT      O26    2 C51  H91
CONECT      H1     1 C2
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      C55    4 O4   O27  C60  H92
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 O6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C10
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C25
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 C26
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C29
CONECT      H44    1 C29
CONECT      H45    1 C29
CONECT      H46    1 C30
CONECT      H47    1 C30
CONECT      H48    1 C30
CONECT      H49    1 C31
CONECT      H50    1 C31
CONECT      H51    1 C32
CONECT      H52    1 C32
CONECT      H53    1 C33
CONECT      H54    1 C33
CONECT      H55    1 C34
CONECT      H56    1 C34
CONECT      H57    1 C35
CONECT      H58    1 C35
CONECT      H59    1 C36
CONECT      H60    1 C36
CONECT      H61    1 C37
CONECT      H62    1 C38
CONECT      H63    1 C39
CONECT      H64    1 C40
CONECT      H65    1 C41
CONECT      C56    4 O13  O32  C65  H93
CONECT      H66    1 C42
CONECT      H67    1 C42
CONECT      H68    1 O14
CONECT      H69    1 O15
CONECT      H70    1 O16
CONECT      H71    1 C43
CONECT      H72    1 C44
CONECT      H73    1 C45
CONECT      H74    1 C46
CONECT      H75    1 C47
CONECT      H76    1 C48
CONECT      H77    1 C48
CONECT      H78    1 O19
CONECT      H79    1 O20
CONECT      H80    1 O21
CONECT      H81    1 C49
CONECT      H82    1 C50
CONECT      H83    1 C51
CONECT      H84    1 C52
CONECT      H85    1 C53
CONECT      H86    1 O23
CONECT      H87    1 C54
CONECT      H88    1 C54
CONECT      H89    1 O24
CONECT      H90    1 O25
CONECT      H91    1 O26
CONECT      O27    2 C55  C57
CONECT      C57    4 O27  C58  C61  H94
CONECT      C58    4 C57  C59  O30  H95
CONECT      C59    4 C58  C60  O29  H96
CONECT      C60    4 C55  C59  O28  H97
CONECT      O28    2 C60  H98
CONECT      O29    2 C59  H99
CONECT      O30    2 C58 H100
CONECT      C61    4 C57  O31 H101 H102
CONECT      O31    2 C61 H103
CONECT      O32    2 C56  C62
CONECT      C62    4 O32  C63  C66 H104
CONECT      C63    4 C62  C64  O35 H105
CONECT      C64    4 C63  C65  O34 H106
CONECT      C65    4 C56  C64  O33 H107
CONECT      O33    2 C65 H108
CONECT      O34    2 C64 H109
CONECT      O35    2 C63 H110
CONECT      C66    4 C62  O36 H111 H112
CONECT      O36    2 C66 H113
CONECT      H92    1 C55
CONECT      H93    1 C56
CONECT      H94    1 C57
CONECT      H95    1 C58
CONECT      H96    1 C59
CONECT      H97    1 C60
CONECT      H98    1 O28
CONECT      H99    1 O29
CONECT     H100    1 O30
CONECT     H101    1 C61
CONECT     H102    1 C61
CONECT     H103    1 O31
CONECT     H104    1 C62
CONECT     H105    1 C63
CONECT     H106    1 C64
CONECT     H107    1 C65
CONECT     H108    1 O33
CONECT     H109    1 O34
CONECT     H110    1 O35
CONECT     H111    1 C66
CONECT     H112    1 C66
CONECT     H113    1 O36
CONECT     H114    1 C1
END   
HET    CH0            216
HETSYN     CH0 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane
HETNAM     CH0 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alph
HETNAM   2 CH0 a)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-gluco
HETNAM   3 CH0 pyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-
HETNAM   4 CH0 glucopyranosyl-beta-D-glucopyranoside
FORMUL      CH0    C66 H114 O36

RESIDUE   CH1     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4' H3'2  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H3'2    1 C3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CH1             44
HETNAM     CH1 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CH1    C9 H16 N3 O13 P3

RESIDUE   CH2      3
CONECT      C      2 H1   H2
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    CH2              3
HETNAM     CH2 METHYLENE GROUP
FORMUL      CH2    C1 H2

RESIDUE   CH3      5
CONECT      C      4 HC1  HC2  HC3  HC4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HC4    1 C
END   
HET    CH3              5
HETNAM     CH3 METHYL GROUP
FORMUL      CH3    C1 H4

RESIDUE   CH4     33
CONECT      CA     4 CB1  CB2  C    HA
CONECT      CB1    4 CA   NG1 HB12 HB13
CONECT      NG1    3 CB1  CD1  HG1
CONECT      CD1    4 NG1  CE1 HD12 HD13
CONECT      CE1    4 CD1  NZ1 HE12 HE13
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CB2    4 CA   NG2 HB22 HB23
CONECT      NG2    3 CB2  CD2  HG2
CONECT      CD2    4 NG2  CE2 HD22 HD23
CONECT      CE2    4 CD2  NZ2 HE22 HE23
CONECT      NZ2    3 CE2 HZ21 HZ22
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA     1 CA
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HG1    1 NG1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG2    1 NG2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H      1 C
END   
HET    CH4             33
HETNAM     CH4 3-[(2-AMINOETHYL)AMINO]-2-{[(2-AMINOETHYL)AMINO]METHYL}
HETNAM   2 CH4 PROPANAL
FORMUL      CH4    C8 H20 N4 O1

RESIDUE   CH5     37
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT      H2P    1 O2P
END   
HET    CH5             37
HETSYN     CH5 GLYCERO-3-PHOSPHOCHOLINE
HETNAM     CH5 2-(((R)-2,3-DIHYDROXYPROPYL)PHOSPHORYLOXY)-N,N,N-TRIMET
HETNAM   2 CH5 HYLETHANAMINIUM
FORMUL      CH5    C8 H21 N1 O6 P1 1+

RESIDUE   CH6     43
CONECT      N1     3 CA1 HN11 HN12
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      SD     2 CE   CG1
CONECT      CG1    4 SD   CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CH6             43
HETSYN     CH6 CHROMOPHORE (MET-TYR-GLY)
HETNAM     CH6 {(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-h
HETNAM   2 CH6 ydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol
HETNAM   3 CH6 -1-yl}acetic acid
FORMUL      CH6    C16 H19 N3 O4 S1

RESIDUE   CH7     41
CONECT      NZ     2 CA1  CE
CONECT      CA1    3 NZ   CB   C1
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE  HD1A HD2A
CONECT      CE     4 NZ   CD  HE1A HE2A
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CH7             41
HETSYN     CH7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CH7 [(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHY
HETNAM   2 CH7 DROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC AC
HETNAM   3 CH7 ID
FORMUL      CH7    C17 H17 N3 O4

RESIDUE   CH8     24
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  OAK
CONECT      OAK    2 CAN  CAO
CONECT      CAO    3 OAK  CAI  CAM
CONECT      CAI    3 CAO  CAH  HAI
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAL    3 CAH  CL1  CAJ
CONECT      CL1    1 CAL
CONECT      CAJ    3 CAL  CAM  HAJ
CONECT      CAM    3 CAO  CAJ  OAA
CONECT      OAA    2 CAM  HAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAA    1 OAA
CONECT      HAH    1 CAH
END   
HET    CH8             24
HETNAM     CH8 5-CHLORO-2-PHENOXYPHENOL
FORMUL      CH8    C12 H9 Cl1 O2

RESIDUE   CHA     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    4 C3   C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
END   
HET    CHA             30
HETNAM     CHA 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE
FORMUL      CHA    C9 H19 N1 O1

RESIDUE   CHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    CHB             16
HETNAM     CHB 3-CHLORO-4-HYDROXYBENZOIC ACID
FORMUL      CHB    C7 H5 Cl1 O3

RESIDUE   CHC     74
CONECT      C1     4 C2   C10 HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C10  HC5
CONECT      C6     4 C5   C7   C26  HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22 H20C
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  OT1  OT2
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 C6   C25 H261 H262
CONECT      OT1    2 C24 HT1O
CONECT      OT2    1 C24
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H20C    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HT1O    1 OT1
END   
HET    CHC             74
HETNAM     CHC 6-ETHYL-CHENODEOXYCHOLIC ACID
FORMUL      CHC    C26 H44 O4

RESIDUE   CHD     69
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 O26
END   
HET    CHD             69
HETNAM     CHD CHOLIC ACID
FORMUL      CHD    C24 H40 O5

RESIDUE   CHF     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    CHF             37
HETNAM     CHF CYCLOHEXYLFLUOROSTATONE
FORMUL      CHF    C11 H19 F2 N1 O4

RESIDUE   CHG     26
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 CA   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOXT    1 OXT
END   
HET    CHG             26
HETNAM     CHG CYCLOHEXYL-GLYCINE
FORMUL      CHG    C8 H15 N1 O2

RESIDUE   CHH     28
CONECT      O7     1 C5
CONECT      C5     3 O7   C6   C4
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C9   C10  C8
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1   H81  H82  H83
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CHH             28
HETSYN     CHH 4-KETOAMYLTRIMETHYLAMMONIUM
HETNAM     CHH N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      CHH    C8 H18 N1 O1 1+

RESIDUE   CHI     54
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HN1
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HN2
CONECT      C10    4 N2   C11  C17 H101
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  C16
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O3   C15  H14
CONECT      O3     2 C14  HO3
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N3   C15 H161 H162
CONECT      C17    4 C10  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  F1   C22
CONECT      F1     1 C21
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C18  C22 H231
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HO3    1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
END   
HET    CHI             54
HETNAM     CHI 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL
HETNAM   2 CHI )-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
FORMUL      CHI    C23 H23 Cl1 F1 N3 O3

RESIDUE   CHJ     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   O13  C3
CONECT      O13    2 C2   C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  O20  C16
CONECT      O20    2 C15  H2
CONECT      C16    3 C15  C17  H3
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C14  C18  H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H7
CONECT      C7     3 C5   C12  C8
CONECT      C12    4 C7   H8   H9   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C4   C9
CONECT      H1     1 C1
CONECT      H2     1 O20
CONECT      H3     1 C16
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C8
END   
HET    CHJ             32
HETNAM     CHJ 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
FORMUL      CHJ    C16 H11 Cl1 O4

RESIDUE   CHK     55
CONECT      OX1    1 CX1
CONECT      CX1    3 OX1  CX2  NX1
CONECT      CX2    4 CX1  CX3 HX21 HX22
CONECT      CX3    4 CX2  CX4  CX8  H1
CONECT      CX4    4 CX3  CX5 HX41 HX42
CONECT      CX5    4 CX4  CX6 HX51 HX52
CONECT      CX6    4 CX5  CX7 HX61 HX62
CONECT      CX7    4 CX6  CX8 HX71 HX72
CONECT      CX8    4 CX3  CX7 HX81 HX82
CONECT      NX1    3 CX1  CX9  CXB
CONECT      CX9    4 NX1  CXA HX91 HX92
CONECT      CXA    4 CX9  OX2 HXA1 HXA2
CONECT      OX2    2 CXA  HX2
CONECT      CXB    4 NX1  CXC HXB1 HXB2
CONECT      CXC    4 CXB  OX3  CXD  HXC
CONECT      OX3    2 CXC  HX3
CONECT      CXD    4 CXC  OX4  CXE  HXD
CONECT      OX4    2 CXD  HX4
CONECT      CXE    4 CXD  OX5  CXF  HXE
CONECT      OX5    2 CXE  HX5
CONECT      CXF    4 CXE  OX6  CXG  HXF
CONECT      OX6    2 CXF  HX6
CONECT      CXG    4 CXF  OX7 HXG1 HXG2
CONECT      OX7    2 CXG  HX7
CONECT     HX21    1 CX2
CONECT     HX22    1 CX2
CONECT      H1     1 CX3
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HX71    1 CX7
CONECT     HX72    1 CX7
CONECT     HX81    1 CX8
CONECT     HX82    1 CX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT     HXA1    1 CXA
CONECT     HXA2    1 CXA
CONECT      HX2    1 OX2
CONECT     HXB1    1 CXB
CONECT     HXB2    1 CXB
CONECT      HXC    1 CXC
CONECT      HX3    1 OX3
CONECT      HXD    1 CXD
CONECT      HX4    1 OX4
CONECT      HXE    1 CXE
CONECT      HX5    1 OX5
CONECT      HXF    1 CXF
CONECT      HX6    1 OX6
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT      HX7    1 OX7
END   
HET    CHK             55
HETSYN     CHK C-HEGA-8, CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
HETNAM     CHK 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-X
HETNAM   2 CHK YLO-HEXITOL
FORMUL      CHK    C16 H31 N1 O7

RESIDUE   CHL    136
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    3 C2C  OMC  HMC
CONECT      OMC    1 CMC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CHL            136
HETNAM     CHL CHLOROPHYLL B
FORMUL      CHL    C55 H70 Mg1 N4 O6 2+

RESIDUE   CHM     10
CONECT      C1     4 C2   CL1  H11  H12
CONECT      C2     3 C1   C3   O
CONECT      C3     4 C2   CL3  H31  H32
CONECT      O      1 C2
CONECT      CL1    1 C1
CONECT      CL3    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CHM             10
HETSYN     CHM CHLOROMETYL-KETONE
HETNAM     CHM 1,3-DICHLORO-PROPAN-2-ONE
FORMUL      CHM    C3 H4 Cl2 O1

RESIDUE   CHN     25
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C7   C3   H21
CONECT      C7     4 C2   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   N2   H51
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31  H32
CONECT      N2     3 C5  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CHN             25
HETNAM     CHN 4-AMINOMETHYL-CYCLOHEXYLAMINE
FORMUL      CHN    C7 H16 N2

RESIDUE   CHO     75
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O24  N25
CONECT      O24    1 C24
CONECT      N25    3 C24  C26  HN
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    3 C26  OT1  OT2
CONECT      OT1    1 C27
CONECT      OT2    2 C27  HOT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN     1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HOT    1 OT2
END   
HET    CHO             75
HETNAM     CHO GLYCOCHENODEOXYCHOLIC ACID
FORMUL      CHO    C26 H43 N1 O5

RESIDUE   CHP     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   CL3  C4
CONECT      CL3    1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HC2    1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CHP             21
HETNAM     CHP 3-CHLORO-4-HYDROXYPHENYLGLYCINE
FORMUL      CHP    C8 H8 Cl1 N1 O3

RESIDUE   CHQ     31
CONECT      N      3 CA   CP   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NP
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      ND1    3 CE1  CG   HD1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 NE2  CG   HD2
CONECT      CG     3 CB   ND1  CD2
CONECT      NP     3 C    CAP  CDP
CONECT      CAP    4 NP   CP   CBP  HAP
CONECT      CP     3 N    CAP  OP
CONECT      OP     1 CP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
END   
HET    CHQ             31
HETSYN     CHQ (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2
HETSYN   2 CHQ -A]PYRAZINE-1,4-DIONE
HETNAM     CHQ CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR
FORMUL      CHQ    C11 H14 N4 O2

RESIDUE   CHR     81
CONECT      C1     3 C2   C9   C12
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   O2   C5   C33
CONECT      O2     2 C4   C5
CONECT      C5     4 C4   O2   C6   H5
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    4 C9   O1   C11  H10
CONECT      O1     2 C10  C13
CONECT      C11    4 C10  O6   C12  H11
CONECT      O6     2 C11  C20
CONECT      C12    3 C1   C11  H12
CONECT      C13    4 O1   O3   C14  H13
CONECT      O3     2 C13  C17
CONECT      C14    4 C13  N1   C15  H14
CONECT      N1     3 C14  C19  HN1
CONECT      C19    4 N1  H191 H192 H193
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C15  O5   C17  H16
CONECT      O5     2 C16  HO5
CONECT      C17    4 O3   C16  C18  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C20    3 O6   O7   C21
CONECT      O7     1 C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  O9   C23
CONECT      O9     2 C22  HO9
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C21  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O8   C29
CONECT      O8     2 C28  C31
CONECT      C31    4 O8  H311 H312 H313
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C32
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C4   O10  C35  H33
CONECT      O10    2 C33  C34
CONECT      C34    3 O10  O11  O12
CONECT      O11    1 C34
CONECT      O12    2 C34  C35
CONECT      C35    4 C33  O12 H351 H352
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN1    1 N1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O9
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CHR             81
HETSYN     CHR NCS-CHROMOPHORE
HETNAM     CHR NEOCARZINOSTATIN-CHROMOPHORE
FORMUL      CHR    C35 H33 N1 O12

RESIDUE   CHS     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    CHS             36
HETNAM     CHS 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
FORMUL      CHS    C11 H21 N1 O3

RESIDUE   CHT     21
CONECT      C4     4 C5   O6  HC41 HC42
CONECT      C5     4 C4   N1  HC51 HC52
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT      O6     2 C4   HO6
CONECT      N1     4 C5   C6   C7   C8
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO6    1 O6
END   
HET    CHT             21
HETNAM     CHT CHOLINE ION
FORMUL      CHT    C5 H14 N1 O1 1+

RESIDUE   CHV     30
CONECT      C1     3 O11  C2   O6
CONECT      O11    1 C1
CONECT      C2     3 C1   O13  C3
CONECT      O13    2 C2   C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  O20  C16
CONECT      O20    2 C15  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C14  C18  H4
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   O6   C7
CONECT      O6     2 C1   C5
CONECT      C7     3 C5   C8   H6
CONECT      C8     3 C7   O12  C9
CONECT      O12    2 C8   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C4   C9   H9
CONECT      H1     1 O20
CONECT      H2     1 C16
CONECT      H3     1 C18
CONECT      H4     1 C19
CONECT      H5     1 C3
CONECT      H6     1 C7
CONECT      H7     1 O12
CONECT      H8     1 C9
CONECT      H9     1 C10
END   
HET    CHV             30
HETNAM     CHV 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-on
HETNAM   2 CHV e
FORMUL      CHV    C15 H9 Cl1 O5

RESIDUE   CHW     49
CONECT      OAA    2 CAB HOAA
CONECT      CAB    3 OAA  CAC  CAO
CONECT      CAC    3 CAB  CAD  CAP
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAR
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAH1
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  CAS
CONECT      CAK    4 CAJ  OAL  CAT  HAK
CONECT      OAL    2 CAK HOAL
CONECT      OAM    1 CAN
CONECT      CAN    3 OAM  CAO  HAN
CONECT      CAO    3 CAB  CAN  CAU
CONECT      CAP    3 CAC  OAQ  CAV
CONECT      OAQ    2 CAP HOAQ
CONECT      CAR    4 CAF  HAR HARA HARB
CONECT      CAS    4 CAJ  HAS HASA HASB
CONECT      CAT    4 CAK  HAT HATA HATB
CONECT      CAU    3 CAO  CAV  CAX
CONECT      CAV    3 CAP  CAU CLAW
CONECT     CLAW    1 CAV
CONECT      CAX    4 CAU  HAX HAXA HAXB
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HOAL    1 OAL
CONECT      HAN    1 CAN
CONECT     HOAQ    1 OAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
END   
HET    CHW             49
HETNAM     CHW 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dime
HETNAM   2 CHW thylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
FORMUL      CHW    C19 H25 Cl1 O4

RESIDUE   CHX     18
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CHX             18
HETNAM     CHX CYCLOHEXANE
FORMUL      CHX    C6 H12

RESIDUE   CHZ     26
CONECT      OAA    1 CAM
CONECT      CAM    3 OAA  CAO  CAP
CONECT      CAO    3 CAM  CAI  CAQ
CONECT      CAI    3 CAO  CAE  HAI
CONECT      CAE    3 CAI  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  OAC  CAQ
CONECT      OAC    2 CAK HOAC
CONECT      CAQ    3 CAO  CAK  CAN
CONECT      CAN    3 CAQ  OAB  CAR
CONECT      OAB    1 CAN
CONECT      CAR    3 CAN  CAP  CAL
CONECT      CAP    3 CAM  CAR  CAJ
CONECT      CAJ    3 CAP  CAF  HAJ
CONECT      CAF    3 CAJ  CAH  HAF
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAL    3 CAR  CAH  OAD
CONECT      OAD    2 CAL HOAD
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
END   
HET    CHZ             26
HETSYN     CHZ Chrysazin
HETNAM     CHZ 1,8-dihydroxyanthracene-9,10-dione
FORMUL      CHZ    C14 H8 O4

RESIDUE   CI1     56
CONECT      O32    1 S30
CONECT      S30    4 O32  O31  CP   NJ
CONECT      O31    1 S30
CONECT      CP     4 S30  CGB HP1C HP2C
CONECT      CGB    3 CP   CD2  CD1
CONECT      CD2    3 CGB  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CGB  CE1  HD1
CONECT      NJ     3 S30  CI   CH
CONECT      CI     4 NJ   CK  HI1C HI2C
CONECT      CK     4 CI   CG  HK1C HK2C
CONECT      CG     4 CK   CF  HG1C HG2C
CONECT      CH     4 NJ   CF  HH1C HH2C
CONECT      CF     4 CG   CH   CB   CO
CONECT      CB     3 CF   O13  CM
CONECT      O13    1 CB
CONECT      CM     3 CB   CA   HM
CONECT      CA     3 CM   O14  CE
CONECT      O14    2 CA   H14
CONECT      CE     3 CA   OAN  OAO
CONECT      OAN    2 CE   HAN
CONECT      OAO    1 CE
CONECT      CO     4 CF   CGA HO1C HO2C
CONECT      CGA    3 CO   CDB  CDA
CONECT      CDB    3 CGA  CEB  HDB
CONECT      CEB    3 CDB  CZB  HEB
CONECT      CDA    3 CGA  CEA  HDA
CONECT      CEA    3 CDA  CZB  HEA
CONECT      CZB    3 CEB  CEA  CL
CONECT      CL     1 CZB
CONECT     HP1C    1 CP
CONECT     HP2C    1 CP
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT     HI1C    1 CI
CONECT     HI2C    1 CI
CONECT     HH1C    1 CH
CONECT     HH2C    1 CH
CONECT     HK1C    1 CK
CONECT     HK2C    1 CK
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HO1C    1 CO
CONECT     HO2C    1 CO
CONECT      HM     1 CM
CONECT      H14    1 O14
CONECT      HAN    1 OAN
CONECT      HDB    1 CDB
CONECT      HDA    1 CDA
CONECT      HEB    1 CEB
CONECT      HEA    1 CEA
END   
HET    CI1             56
HETNAM     CI1 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piper
HETNAM   2 CI1 idin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
FORMUL      CI1    C23 H24 Cl1 N1 O6 S1

RESIDUE   CI2     55
CONECT      C1     4 C2   H24  H25  H26
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   C22  H27
CONECT      C5     4 C4   C6   H28  H29
CONECT      C6     4 C5   C7   H30  H31
CONECT      C7     4 C6   C8   C22  H32
CONECT      C8     4 C7   C9   C19  H33
CONECT      C9     4 C8   C10  H34  H35
CONECT      C10    4 C9   C11  H36  H37
CONECT      C11    4 C10  C12  C17  H38
CONECT      C12    4 C11  C13  H39  H40
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C11  C16  C18  C19
CONECT      C18    4 C17  H45  H46  H47
CONECT      C19    4 C8   C17  C20  H48
CONECT      C20    4 C19  C21  H49  H50
CONECT      C21    4 C20  C22  H51  H52
CONECT      C22    4 C4   C7   C21  C23
CONECT      C23    4 C22  H53  H54  H55
CONECT      H24    1 C1
CONECT      H25    1 C1
CONECT      H26    1 C1
CONECT      H27    1 C4
CONECT      H28    1 C5
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H31    1 C6
CONECT      H32    1 C7
CONECT      H33    1 C8
CONECT      H34    1 C9
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 C10
CONECT      H38    1 C11
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C18
CONECT      H46    1 C18
CONECT      H47    1 C18
CONECT      H48    1 C19
CONECT      H49    1 C20
CONECT      H50    1 C20
CONECT      H51    1 C21
CONECT      H52    1 C21
CONECT      H53    1 C23
CONECT      H54    1 C23
CONECT      H55    1 C23
END   
HET    CI2             55
HETNAM     CI2 (5BETA)-PREGNANE-3,20-DIONE
FORMUL      CI2    C21 H32 O2

RESIDUE   CI3     53
CONECT      CL     1 CZB
CONECT      CZB    3 CL   CEA  CEB
CONECT      CEA    3 CZB  CDA  HEA
CONECT      CDA    3 CEA  CGA  HDA
CONECT      CEB    3 CZB  CDB  HEB
CONECT      CDB    3 CEB  CGA  HDB
CONECT      CGA    3 CDA  CDB  CO
CONECT      CO     4 CGA  CF  HO1C HO2C
CONECT      CF     4 CO   CH   CB   CG
CONECT      CH     4 CF   NJ  HH1C HH2C
CONECT      CB     3 CF   O13  CM
CONECT      O13    1 CB
CONECT      CM     3 CB   CA   HM
CONECT      CA     3 CM   O14  CE
CONECT      O14    2 CA   H14
CONECT      CE     3 CA   OAO  OAN
CONECT      CG     4 CF   CK  HG1C HG2C
CONECT      OAO    1 CE
CONECT      OAN    2 CE   HAN
CONECT      CK     4 CG   CI  HK1C HK2C
CONECT      CI     4 CK   NJ  HI1C HI2C
CONECT      NJ     3 CH   CI   CP
CONECT      CP     4 NJ   CGB HP1C HP2C
CONECT      CGB    3 CP   CD1  CD2
CONECT      CD1    3 CGB  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CGB  CE2  HD2
CONECT      HEB    1 CEB
CONECT      HEA    1 CEA
CONECT      HDB    1 CDB
CONECT      HDA    1 CDA
CONECT     HO1C    1 CO
CONECT     HO2C    1 CO
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HH1C    1 CH
CONECT     HH2C    1 CH
CONECT      HM     1 CM
CONECT      H14    1 O14
CONECT      HAN    1 OAN
CONECT     HK1C    1 CK
CONECT     HK2C    1 CK
CONECT     HI1C    1 CI
CONECT     HI2C    1 CI
CONECT     HP1C    1 CP
CONECT     HP2C    1 CP
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
END   
HET    CI3             53
HETNAM     CI3 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]
HETNAM   2 CI3 -2-hydroxy-4-oxobut-2-enoic acid
FORMUL      CI3    C23 H24 Cl1 N1 O4

RESIDUE   CI4     32
CONECT      CL     1 CAP
CONECT      CA0    4 CAH  NAV  HA0 HA0A
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAO HOAD
CONECT      FAE    1 CAN
CONECT      CAG    3 CAJ  CAM  HAG
CONECT      CAH    3 CA0  CAI  CAN
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAP  CAQ  HAK
CONECT      CAM    3 OAC  CAG  CAO
CONECT      CAN    3 FAE  CAH  CAP
CONECT      CAO    3 OAD  CAM  CAU
CONECT      CAP    3 CL   CAK  CAN
CONECT      CAQ    3 CAI  CAK  HAQ
CONECT      CAR    4 CAT  NAV  HAR HARA
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAJ  CAR  CAU
CONECT      CAU    3 CAO  CAS  CAT
CONECT      NAV    3 CA0  CAR  CAS
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    CI4             32
HETSYN     CI4 XZ-116
HETNAM     CI4 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1
HETNAM   2 CI4 H-isoindol-1-one
FORMUL      CI4    C15 H11 Cl1 F1 N1 O3

RESIDUE   CI9     98
CONECT      OAA    2 CBN  HAA
CONECT      CBN    3 OAA  OAG  CAZ
CONECT      OAG    1 CBN
CONECT      CAZ    4 CBN  CBB HAZ1 HAZ2
CONECT      CBB    4 CAZ  CBW HBB1 HBB2
CONECT      CBW    4 CBB  CBP  NBI  HBW
CONECT      CBP    3 CBW  OAI  OAC
CONECT      OAI    2 CBP  HAI
CONECT      OAC    1 CBP
CONECT      NBI    3 CBW  CBQ  HBI
CONECT      CBQ    3 NBI  OAD  N
CONECT      OAD    1 CBQ
CONECT      N      3 CBQ  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CAP HB1C HB2C
CONECT      CAP    4 CB   CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBC HAQ1 HAQ2
CONECT      CBC    4 CAQ  NBX HBC1 HBC2
CONECT      NBX    3 CBC  CAO  NBF
CONECT      CAO    3 NBX  CBR  HAO
CONECT      NBF    2 NBX  NBE
CONECT      NBE    2 NBF  CBR
CONECT      CBR    3 CAO  NBE  CBD
CONECT      CBD    4 CBR  OBM HBD1 HBD2
CONECT      OBM    2 CBD  CAY
CONECT      CAY    4 OBM  CAX HAY1 HAY2
CONECT      CAX    4 CAY  OBL HAX1 HAX2
CONECT      OBL    2 CAX  CAW
CONECT      CAW    4 OBL  CAV HAW1 HAW2
CONECT      CAV    4 CAW  OBK HAV1 HAV2
CONECT      OBK    2 CAV  CAU
CONECT      CAU    4 OBK  CAT HAU1 HAU2
CONECT      CAT    4 CAU  OBJ HAT1 HAT2
CONECT      OBJ    2 CAT  CAS
CONECT      CAS    4 OBJ  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NBG HAR1 HAR2
CONECT      NBG    3 CAR  CBT  HBG
CONECT      CBT    3 NBG  CAM  CBU
CONECT      CAM    3 CBT  CAL  HAM
CONECT      CAL    3 CAM  CBS  HAL
CONECT      CBS    3 CAL  NBY  CAN
CONECT      NBY    3 CBS  OAJ  OAE
CONECT      OAJ    2 NBY  HAJ
CONECT      OAE    2 NBY  HAE
CONECT      CAN    3 CBS  CBU  HAN
CONECT      CBU    3 CBT  CAN  NBZ
CONECT      NBZ    3 CBU  OAK  OAF
CONECT      OAK    2 NBZ  HAK
CONECT      OAF    2 NBZ  HAF
CONECT      HAA    1 OAA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBW    1 CBW
CONECT      HBI    1 NBI
CONECT      HAI    1 OAI
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HAO    1 CAO
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBG    1 NBG
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAE    1 OAE
CONECT      HAJ    1 OAJ
CONECT      HAK    1 OAK
CONECT      HAF    1 OAF
END   
HET    CI9             98
HETNAM     CI9 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO
HETNAM   2 CI9 }-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-
HETNAM   3 CI9 1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
FORMUL      CI9    C29 H46 N8 O15

RESIDUE   CIA     48
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C7   C5
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   C13
CONECT      N9     3 C8   C5   HN9
CONECT      C5     3 C6   N9   C4
CONECT      C4     3 C3   C5   H4
CONECT      C13    4 C8   N12  C22  H13
CONECT      N12    3 C13  C17  C11
CONECT      C17    3 N12  O20  C16
CONECT      O20    1 C17
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C16  C31  C18
CONECT      C31    3 N15  O32  C11
CONECT      O32    1 C31
CONECT      C11    4 N12  C31  C10  H11
CONECT      C10    4 C7   C11 H101 H102
CONECT      C18    4 N15 H181 H182 H183
CONECT      C22    3 C13  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O30  C24
CONECT      O30    2 C25  C29
CONECT      C29    4 O30  O28 H291 H292
CONECT      O28    2 C29  C24
CONECT      C24    3 C25  O28  C23
CONECT      C23    3 C22  C24  H23
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H23    1 C23
END   
HET    CIA             48
HETSYN     CIA TADALAFIL, CIALIS
HETNAM     CIA 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYD
HETNAM   2 CIA RO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE
FORMUL      CIA    C22 H19 N3 O4

RESIDUE   CIB     64
CONECT      N1     3 CA1  C10  HN1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C10    3 N1   C25  O28
CONECT      C25    4 C10 H251 H252 H253
CONECT      O28    1 C10
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  C19 HG31 HG32
CONECT      CE3    4 C19 HE31 HE32 HE33
CONECT      C19    4 CG3  CE3 H191 H192
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      H3     1 C3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIB             64
HETSYN     CIB CALPAIN IHIBITOR I
HETNAM     CIB 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENT
HETNAM   2 CIB YLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
FORMUL      CIB    C20 H37 N3 O4

RESIDUE   CIC    103
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1P
CONECT      C1P    4 S1P  C1   H11  H12
CONECT      C1     4 C1P  C2  H111 H123
CONECT      C2     4 C1   O2   C3   C4
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   O51  O52
CONECT      O51    1 C5
CONECT      O52    2 C5  HO52
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT     H111    1 C1
CONECT     H123    1 C1
CONECT      HO2    1 O2
CONECT     HO32    1 O32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO52    1 O52
END   
HET    CIC            103
HETNAM     CIC CITRYL-THIOETHER-COENZYME *A
FORMUL      CIC    C27 H44 N7 O21 P3 S1

RESIDUE   CID     39
CONECT      C20    3 C18  C21  C22
CONECT      C18    4 C20  O16 H181 H182
CONECT      O16    2 C18  N11
CONECT      N11    2 O16  C10
CONECT      C10    3 N11  C2   H10
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21 CL26  C25
CONECT     CL26    1 C23
CONECT      C25    3 C23 CL27  C24
CONECT     CL27    1 C25
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C20  C24  H22
CONECT      N5     3 C9   C2   C11
CONECT      C9     3 N5   N4   S14
CONECT      N4     2 C9   C1
CONECT      C1     3 N4   C2   C3
CONECT      C2     3 C10  N5   C1
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C13  H8
CONECT      C13    3 C8   C17  H13
CONECT      C17    3 C13 CL19  C12
CONECT     CL19    1 C17
CONECT      C12    3 C17  C7   H12
CONECT      C7     3 C3   C12  H7
CONECT      C11    3 N5   C15  H11
CONECT      S14    2 C9   C15
CONECT      C15    3 C11  S14  H15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
END   
HET    CID             39
HETNAM     CID 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALD
HETNAM   2 CID EHYDE O-(3,4-DICHLOROBENZYL)OXIME
FORMUL      CID    C19 H12 Cl3 N3 O1 S1

RESIDUE   CIE     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   S11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S11    4 C2   OBA  OBB  N12
CONECT      OBA    1 S11
CONECT      OBB    1 S11
CONECT      N12    3 S11  C13  H12
CONECT      C13    3 N12  O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  C2'  H14
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N14  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3' CL4'  C5'
CONECT     CL4'    1 C4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 N1'  C5'  O7'
CONECT      O7'    2 C6'  C8'
CONECT      C8'    4 O7' H8'1 H8'2 H8'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT      H5'    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CIE             42
HETSYN     CIE CHLORIMURON ETHYL
HETNAM     CIE 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]
HETNAM   2 CIE AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
FORMUL      CIE    C15 H15 Cl1 N4 O6 S1

RESIDUE   CIG     12
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  N08
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  H05
CONECT      C06    3 C05  CL1  N08
CONECT      CL1    1 C06
CONECT      N08    2 C02  C06
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H03    1 C03
CONECT      H05    1 C05
END   
HET    CIG             12
HETNAM     CIG 2-AMINO-6-CHLOROPYRAZINE
FORMUL      CIG    C4 H4 Cl1 N3

RESIDUE   CIH     35
CONECT     CLAE    1 CAS
CONECT      CAS    3CLAE  CAJ  CAV
CONECT      CAJ    3 CAS  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CAL  HAI
CONECT      CAL    3 CAI  CAV  HAL
CONECT      CAV    3 CAS  CAL  CAW
CONECT      CAW    3 CAV  CAT  CAM
CONECT      CAT    3 CAW  CAN CLAF
CONECT      CAN    3 CAT  CAU  HAN
CONECT     CLAF    1 CAT
CONECT      CAM    3 CAW  CAK  HAM
CONECT      CAK    3 CAM  CAU  HAK
CONECT      CAU    3 CAN  CAK  NAO
CONECT      NAO    3 CAU  CAQ HNAO
CONECT      CAQ    3 NAO  OAC  CAR
CONECT      OAC    1 CAQ
CONECT      CAR    3 CAQ  CAG  CAP
CONECT      CAG    2 CAR  NAA
CONECT      NAA    1 CAG
CONECT      CAP    3 CAR  CAB  OAD
CONECT      CAB    4 CAP  HAB HABA HABB
CONECT      OAD    2 CAP HOAD
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT     HNAO    1 NAO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
END   
HET    CIH             35
HETNAM     CIH (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybu
HETNAM   2 CIH t-2-enamide
FORMUL      CIH    C17 H12 Cl2 N2 O2

RESIDUE   CII     47
CONECT      O1     1 C8
CONECT      C8     3 O1   C9   N3
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N3     3 C8   C7   H3
CONECT      C7     4 N3   C15  C6   H7
CONECT      C15    4 C7   C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C6     3 C7   O2   N2
CONECT      O2     1 C6
CONECT      N2     3 C6   C5   HA
CONECT      C5     3 N2   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   HB
CONECT      C4     3 C5   C3   H4
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      HB     1 C3
END   
HET    CII             47
HETNAM     CII N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cycloh
HETNAM   2 CII exanecarboxamide
FORMUL      CII    C17 H25 N3 O2

RESIDUE   CIJ     31
CONECT      CL     1 CAP
CONECT      OAA    1 CAR
CONECT      OAB    1 CAS
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAO HOAD
CONECT      FAE    1 CAN
CONECT      CAG    3 CAJ  CAM  HAG
CONECT      CAH    3 CAI  CAN  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAK    3 CAP  CAQ  HAK
CONECT      CAL    4 CAQ  NAV  HAL HALA
CONECT      CAM    3 OAC  CAG  CAO
CONECT      CAN    3 FAE  CAH  CAP
CONECT      CAO    3 OAD  CAM  CAU
CONECT      CAP    3 CL   CAK  CAN
CONECT      CAQ    3 CAI  CAK  CAL
CONECT      CAR    3 OAA  CAT  NAV
CONECT      CAS    3 OAB  CAU  NAV
CONECT      CAT    3 CAJ  CAR  CAU
CONECT      CAU    3 CAO  CAS  CAT
CONECT      NAV    3 CAL  CAR  CAS
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    CIJ             31
HETNAM     CIJ 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-
HETNAM   2 CIJ 1,3(2H)-dione
FORMUL      CIJ    C15 H9 Cl1 F1 N1 O4

RESIDUE   CIL     50
CONECT      C1     4 C2   C3   H11 H12A
CONECT      C2     4 C1   C3   C6   H2
CONECT      C3     4 C1   C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     3 C2   N7   O10
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C14  H9
CONECT      O10    1 C6
CONECT      C11    3 C8   O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C9   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  S   H171 H172
CONECT      C18    4 C19  S   H181 H182
CONECT      C19    4 C18  C20  N21  H19
CONECT      C20    3 C19  O22  O23
CONECT      O22    2 C20  H22
CONECT      O23    1 C20
CONECT      N21    3 C19 H211 H122
CONECT      S      2 C17  C18
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H22    1 O22
CONECT     H211    1 N21
CONECT     H122    1 N21
END   
HET    CIL             50
HETNAM     CIL CILASTATIN
FORMUL      CIL    C16 H26 N2 O5 S1

RESIDUE   CIN     22
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   C2'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O1'  O2'
CONECT      C4'    3 C4   O3'  O4'
CONECT      O1'    1 C3'
CONECT      O2'    2 C3'  HO2
CONECT      O3'    1 C4'
CONECT      O4'    2 C4'  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HO4    1 O4'
END   
HET    CIN             22
HETNAM     CIN 4-CARBOXYCINNAMIC ACID
FORMUL      CIN    C10 H8 O4

RESIDUE   CIO     50
CONECT      O25    2 C23  H25
CONECT      C23    3 O25  O24  C4
CONECT      O24    1 C23
CONECT      C4     4 C23  C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   C21  C7
CONECT      C21    2 C1   N22
CONECT      N22    1 C21
CONECT      C7     3 C1   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C10  C20  O14
CONECT      C20    3 C7   C13  H20
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      H25    1 O25
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CIO             50
HETSYN     CIO CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLO
HETSYN   2 CIO HEXANECARBOXYLIC ACID
HETNAM     CIO CILOMILAST
FORMUL      CIO    C20 H25 N1 O4

RESIDUE   CIP     28
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      C7     4 C2   P    H71  H72
CONECT      O1     2 C1   P
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P      4 C7   O1   O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
END   
HET    CIP             28
HETNAM     CIP INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
FORMUL      CIP    C7 H13 O7 P1

RESIDUE   CIQ     84
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CBI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAD
CONECT      C5     3 C4   C6   CAE
CONECT      C6     3 N1   C5   NAX
CONECT      CAA    4 OAY  HAA HAAA HAAB
CONECT      CAB    4 CBG  HAB HABA HABB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAD    3 C4   CBB  HAD
CONECT      CAE    3 C5   CBA  HAE
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CAF  CAM  HAG HAGA
CONECT      CAH    4 CAF  CAN  HAH HAHA
CONECT      CAI    4 CAJ  CAQ  HAI HAIA
CONECT      CAJ    4 CAI  CAR  HAJ HAJA
CONECT      CAK    4 CAL  CAS  HAK HAKA
CONECT      CAL    4 CAK  OAZ  HAL HALA
CONECT      CAM    4 CAG  CBI  HAM HAMA
CONECT      CAN    4 CAH  CBI  HAN HANA
CONECT      CAO    4 CAT  CBH  HAO HAOA
CONECT      CAP    4 CAU  CBH  HAP HAPA
CONECT      CAQ    4 CAI  NBJ  HAQ HAQA
CONECT      CAR    4 CAJ  NBJ  HAR HARA
CONECT      CAS    4 CAK  NBJ  HAS HASA
CONECT      CAT    4 CAO  NBK  HAT HATA
CONECT      CAU    4 CAP  NBK  HAU HAUA
CONECT      NAX    3 C6   CBH HNAX
CONECT      OAY    2 CAA  CBA
CONECT      OAZ    2 CAL  CBB
CONECT      CBA    3 CAE  OAY  CBB
CONECT      CBB    3 CAD  OAZ  CBA
CONECT      CBG    4 CAB  CAC  NBK  HBG
CONECT      CBH    4 CAO  CAP  NAX  HBH
CONECT      CBI    4 C2   CAM  CAN  HBI
CONECT      NBJ    3 CAQ  CAR  CAS
CONECT      NBK    3 CAT  CAU  CBG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAX    1 NAX
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    CIQ             84
HETNAM     CIQ 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-
HETNAM   2 CIQ yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
FORMUL      CIQ    C30 H47 N5 O2

RESIDUE   CIR     25
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7  HN81 HN82
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    CIR             25
HETNAM     CIR CITRULLINE
FORMUL      CIR    C6 H13 N3 O3

RESIDUE   CIS    152
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   O1   C1   H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   C    N    H1
CONECT      C      4 C1   O    H1A  H2A
CONECT      O      2 C    C43
CONECT      C43    4 O    C44  O6   H43
CONECT      C44    4 C43  O3   C45  H44
CONECT      O3     2 C44  HO3
CONECT      O6     2 C43  C47
CONECT      C47    4 O6   C48  C46  H47
CONECT      C48    4 C47  O7  H481 H482
CONECT      O7     2 C48  HO7
CONECT      C46    4 C47  O5   C45  H46
CONECT      O5     2 C46  HO5
CONECT      C45    4 C44  C46  O4   H45
CONECT      O4     2 C45  S
CONECT      S      4 O4   O10  O9   O8
CONECT      O10    2 S    H10
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      HO3    1 O3
CONECT      H47    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      HO7    1 O7
CONECT      H46    1 C46
CONECT      HO5    1 O5
CONECT      H45    1 C45
CONECT      H10    1 O10
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    CIS            152
HETSYN     CIS (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRA
HETSYN   2 CIS NOSYL]-2-AMINO-OCTADECENE-3-OL; CIS-TETRACOSENOYL SULFA
HETSYN   3 CIS TIDE
HETNAM     CIS (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GAL
HETNAM   2 CIS ACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-EN
HETNAM   3 CIS AMIDE
FORMUL      CIS    C48 H91 N1 O11 S1

RESIDUE   CIT     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    CIT             21
HETNAM     CIT CITRIC ACID
FORMUL      CIT    C6 H8 O7

RESIDUE   CIU     34
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   N1  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      N1     3 C3   C7   HN1
CONECT      C7     3 N1   O2   N2
CONECT      O2     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   C9   C13
CONECT      I4     1 C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 I4   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    CIU             34
HETNAM     CIU N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
FORMUL      CIU    C13 H17 I1 N2 O1

RESIDUE   CIW     36
CONECT      C1     3 C2   C6  CL24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C4   C8   C11
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  O23  H22 H22A
CONECT      O23    2 C15  C22
CONECT     CL24    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 O20
END   
HET    CIW             36
HETNAM     CIW 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,
HETNAM   2 CIW 3-benzodioxole-4-carboxylic acid
FORMUL      CIW    C17 H12 Cl1 N1 O5

RESIDUE   CIX     77
CONECT      C1     3 C2   C6   H38
CONECT      C2     3 C1   C3   H39
CONECT      C3     3 C2   C4   H40
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H42
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H36  H37
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H35
CONECT      C12    4 N11  C17  C13  H25
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      C13    4 C12  C14  H26  H27
CONECT      C14    4 C13  C15  C16  H28
CONECT      C15    4 C14  H32  H33  H34
CONECT      C16    4 C14  H29  H30  H31
CONECT      N19    3 C17  C20  H24
CONECT      C20    4 N19  C25  C21  H14
CONECT      C25    3 C20  O26  N27
CONECT      O26    1 C25
CONECT      C21    4 C20  C22  H15  H16
CONECT      C22    4 C21  C23  C24  H17
CONECT      C23    4 C22  H21  H22  H23
CONECT      C24    4 C22  H18  H19  H20
CONECT      C28    4 C29  N27  B33  H10
CONECT      C29    4 C28  C30  H8   H9
CONECT      C30    4 C29  C31  C32  H4
CONECT      C31    4 C30  H1   H2   H3
CONECT      C32    4 C30  H5   H6   H7
CONECT      N27    3 C25  C28  H13
CONECT      B33    3 C28  O34  O35
CONECT      O34    2 B33  H12
CONECT      O35    2 B33  H11
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      H40    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C5
CONECT      H36    1 C7
CONECT      H37    1 C7
CONECT      H35    1 N11
CONECT      H25    1 C12
CONECT      H26    1 C13
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H24    1 N19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H10    1 C28
CONECT      H8     1 C29
CONECT      H9     1 C29
CONECT      H4     1 C30
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H13    1 N27
CONECT      H12    1 O34
CONECT      H11    1 O35
END   
HET    CIX             77
HETSYN     CIX MG262
HETNAM     CIX N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxybo
HETNAM   2 CIX ranyl)-3-methylbutyl]-L-leucinamide
FORMUL      CIX    C25 H42 B1 N3 O6

RESIDUE   CIY     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O9   H9
CONECT      O9     1 C9
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
END   
HET    CIY             23
HETSYN     CIY Coniferaldehyde
HETNAM     CIY (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
FORMUL      CIY    C10 H10 O3

RESIDUE   CJB     33
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      C2     3 N1   O2   N3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    CJB             33
HETSYN     CJB 1-D-glucopyranosyl-uracil
HETNAM     CJB 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione
FORMUL      CJB    C10 H14 N2 O7

RESIDUE   CJC     49
CONECT      O47    1 C28
CONECT      C28    3 O47  C27  N29
CONECT      C27    3 C28  N26  H1
CONECT      N29    3 C28  C22  H2
CONECT      C22    3 N29  C23  C21
CONECT      C23    3 C22  N26  N24
CONECT      N26    2 C27  C23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C20  H3
CONECT      C20    3 C25  C21  S19
CONECT      C21    3 C22  C20  H4
CONECT      S19    2 C20  C10
CONECT      C10    3 S19  N9   N11
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   N13  C3
CONECT      N13    3 C8   C14  C17
CONECT      C14    4 N13  C15  H5   H6
CONECT      C15    4 C14  C16  H7   H8
CONECT      C16    4 C15  N18  C17  H9
CONECT      N18    3 C16  H10  H11
CONECT      C17    4 N13  C16  H13  H14
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   N11  N1
CONECT      N11    2 C10  C2
CONECT      N1     3 C2   C5   H15
CONECT      C5     3 N1   C4   C6
CONECT      C4     3 C3   C5   CL1
CONECT      CL1    1 C4
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C6   H18  H19  H20
CONECT      H1     1 C27
CONECT      H2     1 N29
CONECT      H3     1 C25
CONECT      H4     1 C21
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 N18
CONECT      H11    1 N18
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 N1
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C7
END   
HET    CJC             49
HETNAM     CJC 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H
HETNAM   2 CJC -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyr
HETNAM   3 CJC azin-2(1H)-one
FORMUL      CJC    C19 H19 Cl1 N8 O1 S1

RESIDUE   CJH     42
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAO    4 CAA  OAQ  HAO HAOA
CONECT      OAQ    2 CAO  CAV
CONECT      CAV    3 OAQ  CAN  CAH
CONECT      CAN    3 CAV  CAX  HAN
CONECT      CAH    3 CAV  CAG  HAH
CONECT      CAG    3 CAH  CAK  HAG
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAX    3 CAN  CAK  CAW
CONECT      CAW    3 CAX  CAM  CAL
CONECT      CAM    3 CAW  CAJ  HAM
CONECT      CAJ    3 CAM  CAU  HAJ
CONECT      CAL    3 CAW  CAI  HAL
CONECT      CAI    3 CAL  CAU  HAI
CONECT      CAU    3 CAJ  CAI  NAP
CONECT      NAP    3 CAU  CAS HNAP
CONECT      CAS    3 NAP  OAD  CAT
CONECT      OAD    1 CAS
CONECT      CAT    3 CAS  CAF  CAR
CONECT      CAF    2 CAT  NAC
CONECT      NAC    1 CAF
CONECT      CAR    3 CAT  CAB  OAE
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAE    2 CAR HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT     HNAP    1 NAP
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
END   
HET    CJH             42
HETNAM     CJH (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-
HETNAM   2 CJH enamide
FORMUL      CJH    C19 H18 N2 O3

RESIDUE   CJO     44
CONECT      N1     3 CA1  HN1 HN1A
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1  HG1 HG1A HG1B
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  N2   N3   HC1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  OXT  O3
CONECT      OXT    2 C3  HOXT
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      O3     1 C3
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT     HOG1    1 OG1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT     HOXT    1 OXT
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HC1    1 C1
CONECT      HN2    1 N2
END   
HET    CJO             44
HETNAM     CJO [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydro
HETNAM   2 CJO xybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
FORMUL      CJO    C15 H21 N3 O5

RESIDUE   CJZ     28
CONECT      OAA    2 CAM HOAA
CONECT      OAB    1 CAM
CONECT      OAC    2 CAQ HOAC
CONECT     CLAD    1 CAO
CONECT     CLAE    1 CAP
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAN  CAO  HAJ
CONECT      CAK    3 CAN  CAP  HAK
CONECT      NAL    3 CAN  CAR HNAL
CONECT      CAM    3 OAA  OAB  CAS
CONECT      CAN    3 CAJ  CAK  NAL
CONECT      CAO    3CLAD  CAJ  CAQ
CONECT      CAP    3CLAE  CAK  CAQ
CONECT      CAQ    3 OAC  CAO  CAP
CONECT      CAR    3 CAH  NAL  CAS
CONECT      CAS    3 CAI  CAM  CAR
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
END   
HET    CJZ             28
HETNAM     CJZ 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
FORMUL      CJZ    C13 H9 Cl2 N1 O3

RESIDUE   CK1     19
CONECT     CL7A    1 C3A
CONECT      C3A    3CL7A  C4A  S2A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      S2A    2 C3A  C1A
CONECT      C1A    3 S2A CL6A  C5A
CONECT     CL6A    1 C1A
CONECT      C5A    3 C4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK1             19
HETSYN     CK1 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK1 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
FORMUL      CK1    C8 H5 Cl2 N3 S1

RESIDUE   CK2     24
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  HN71 HN72
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    CK2             24
HETSYN     CK2 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
HETNAM     CK2 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
FORMUL      CK2    C9 H10 N4 S1

RESIDUE   CK3     28
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      C3A    3 C7A  S4A  N2A
CONECT      S4A    2 C3A  C5A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C5A    3 S4A  C1A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   O10
CONECT      O10    2 N9   H10
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    CK3             28
HETNAM     CK3 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-
HETNAM   2 CK3 HYDROXYIMIDOFORMAMIDE
FORMUL      CK3    C10 H11 N5 O1 S1

RESIDUE   CK4     37
CONECT      F8B    1 C7B
CONECT      C7B    4 F8B  F1B  F9B  C4B
CONECT      F1B    1 C7B
CONECT      F9B    1 C7B
CONECT      C4B    3 C7B  C5B  C3B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C6B  C2B  N7
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   C5A
CONECT      C5A    3 C4   S4A  C1A
CONECT      S4A    2 C5A  C3A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK4             37
HETSYN     CK4 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLU
HETSYN   2 CK4 OROMETHYL-PHENYL)-AMINE
HETNAM     CK4 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL
HETNAM   2 CK4 )PHENYL]PYRIMIDIN-2-AMINE
FORMUL      CK4    C16 H13 F3 N4 S1

RESIDUE   CK5     35
CONECT      O7B    2 C3B  H7B
CONECT      C3B    3 O7B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C2B  C6B  N7
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      N7     3 C1B  C2   HN7
CONECT      C2     3 N7   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  C6A  N2A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C5A  C3A
CONECT      C3A    3 S4A  N2A  C7A
CONECT      N2A    2 C1A  C3A
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      H7B    1 O7B
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
END   
HET    CK5             35
HETNAM     CK5 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-P
HETNAM   2 CK5 HENOL
FORMUL      CK5    C15 H14 N4 O1 S1

RESIDUE   CK6     37
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C1A    3 C6A  N2A  C5A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  N7A  S4A
CONECT      N7A    3 C3A  C8A  H7A
CONECT      C8A    4 N7A H8A1 H8A2 H8A3
CONECT      C5A    3 C1A  S4A  C4
CONECT      S4A    2 C3A  C5A
CONECT      C4     3 C5A  C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N7
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C3B  C5B  O7B
CONECT      O7B    2 C4B  H7B
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H7A    1 N7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H7B    1 O7B
END   
HET    CK6             37
HETNAM     CK6 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-
HETNAM   2 CK6 YLAMINO]-PHENOL
FORMUL      CK6    C15 H15 N5 O1 S1

RESIDUE   CK7     35
CONECT      N7A    3 C3A H7A1 H7A2
CONECT      C3A    3 N7A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C6A  C5A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      S4A    2 C3A  C5A
CONECT      C5A    3 C1A  S4A  C4
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  N7B  C4B
CONECT      N7B    3 C3B  O8B  O9B
CONECT      O8B    1 N7B
CONECT      O9B    1 N7B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  H5B
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H6B    1 C6B
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
END   
HET    CK7             35
HETNAM     CK7 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-N
HETNAM   2 CK7 ITRO-PHENYL)-AMINE
FORMUL      CK7    C14 H12 N6 O2 S1

RESIDUE   CK8     42
CONECT      C6     3 N1   C5   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C5A
CONECT      C5     3 C6   C4   H5
CONECT      C5A    3 C4   C1A  S4A
CONECT      C1A    3 C5A  N2A  C6A
CONECT      N2A    2 C1A  C3A
CONECT      C3A    3 N2A  S4A  C7A
CONECT      S4A    2 C5A  C3A
CONECT      C6A    4 C1A H6A1 H6A2 H6A3
CONECT      C7A    4 C3A H7A1 H7A2 H7A3
CONECT      N7     3 C2   C1B  HN7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  N7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N7B    3 C4B  C8B  C9B
CONECT      C8B    4 N7B H8B1 H8B2 H8B3
CONECT      C9B    4 N7B H9B1 H9B2 H9B3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      HN7    1 N7
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
END   
HET    CK8             42
HETNAM     CK8 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-
HETNAM   2 CK8 DIMETHYL-BENZENE-1,4-DIAMINE
FORMUL      CK8    C17 H19 N5 S1

RESIDUE   CK9     53
CONECT      O27    2 C24  H27
CONECT      C24    3 O27  C23  C19
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C4   H17
CONECT      C4     3 N17  C5   N1
CONECT      C5     3 C4   N9   C6
CONECT      N9     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N7   N3
CONECT      N7     3 C8   C6   C10
CONECT      C10    4 N7   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      N3     2 C6   C2
CONECT      C2     3 N3   N1   N13
CONECT      N1     2 C4   C2
CONECT      N13    3 C2   C14  H13
CONECT      C14    4 N13  C25  C15  H14
CONECT      C25    4 C14  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  H16
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 N17
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 O16
END   
HET    CK9             53
HETSYN     CK9 OLOMOUCINE II
HETNAM     CK9 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPY
HETNAM   2 CK9 L-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
FORMUL      CK9    C19 H26 N6 O2

RESIDUE   CKB     36
CONECT      C2     3 N1   N3   O2
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   N1   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   HN3
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
END   
HET    CKB             36
HETSYN     CKB 1-D-glucopyranosyl-thymine
HETNAM     CKB 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-d
HETNAM   2 CKB ione
FORMUL      CKB    C11 H16 N2 O7

RESIDUE   CKE     65
CONECT      C11    3 C12  C07  N08
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N19
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      C24    4 N19  C23 H241 H242
CONECT      C27    4 C25  C29 H271 H272
CONECT      C30    4 C28  C29 H301 H302
CONECT      C31    4 N22 H311 H312 H313
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  N05  N08
CONECT      N05    2 C04  C06
CONECT      C06    3 N01  N05  C09
CONECT      C07    3 C11  C03  H07
CONECT      N08    3 C11  C04  C25
CONECT      N10    3 C09 H101 H102
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C16  C20  C24
CONECT      N22    3 C21  C31  C23
CONECT      C23    4 C24  N22 H231 H232
CONECT      C25    4 C27  N08  C26  H25
CONECT      C26    4 C25  C28 H261 H262
CONECT      C28    4 C30  C26 H281 H282
CONECT      C29    4 C27  C30 H291 H292
CONECT      C09    4 C06  N10 H091 H092
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H02    1 C02
CONECT      H07    1 C07
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H091    1 C09
CONECT     H092    1 C09
END   
HET    CKE             65
HETNAM     CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H
HETNAM   2 CKE -pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
FORMUL      CKE    C25 H34 N6

RESIDUE   CKG     55
CONECT      O9     1 C8
CONECT      C8     3 O9   N24  C5
CONECT      N24    3 C8  H241 H242
CONECT      C5     3 C8   C4   N6
CONECT      C4     3 C5   C2   C3
CONECT      C2     4 C4   C1  H21C H22C
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C17  C3
CONECT      C17    4 N7   C25 H171 H172
CONECT      C25    4 C17  C30  C26  H25
CONECT      C30    4 C25  C29 H301 H302
CONECT      C29    4 C30  N28 H291 H292
CONECT      N28    3 C29  C27  H28
CONECT      C27    4 N28  C26 H271 H272
CONECT      C26    4 C25  C27 H261 H262
CONECT      C3     3 C4   N7   C11
CONECT      C11    3 C3   N18  C10
CONECT      N18    2 C11  C12
CONECT      C12    3 N18  N13  N15
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C10  H14
CONECT      C10    3 C11  C14  C1
CONECT      C1     4 C2   C10 H11C H12C
CONECT      N15    2 C12  C16
CONECT      C16    3 N15  C23  C19
CONECT      C23    3 C16  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C16  C20  H19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H28    1 N28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
END   
HET    CKG             55
HETNAM     CKG 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YL
HETNAM   2 CKG METHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CAR
HETNAM   3 CKG BOXAMIDE
FORMUL      CKG    C22 H25 N7 O1

RESIDUE   CKH     39
CONECT      CAQ    4 CAP  H1   H2   H3
CONECT      CAP    3 CAQ  NAO  CAD
CONECT      NAO    3 CAP  CAN  H4
CONECT      CAN    3 NAO  CAM  CAC
CONECT      CAM    3 CAN  CAL  H5
CONECT      CAL    3 CAM  CAA  H6
CONECT      CAA    3 CAL  CAB  H7
CONECT      CAB    3 CAA  CAC  H8
CONECT      CAC    3 CAN  CAB  CAD
CONECT      CAD    3 CAP  CAC  CAE
CONECT      CAE    4 CAD  CAF  H9   H10
CONECT      CAF    4 CAE  NAG  H11  H12
CONECT      NAG    3 CAF  CAH  H13
CONECT      CAH    3 NAG  OAR  CAI
CONECT      OAR    1 CAH
CONECT      CAI    3 CAH  CAJ  CAS
CONECT      CAJ    3 CAI  CAK  H14
CONECT      CAK    3 CAJ  CAU  H15
CONECT      CAU    3 CAK  CAT  H16
CONECT      CAT    3 CAU  CAS  H17
CONECT      CAS    3 CAI  CAT  FAV
CONECT      FAV    1 CAS
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAQ
CONECT      H4     1 NAO
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAA
CONECT      H8     1 CAB
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 NAG
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAU
CONECT      H17    1 CAT
END   
HET    CKH             39
HETNAM     CKH 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
FORMUL      CKH    C18 H17 F1 N2 O1

RESIDUE   CKI     30
CONECT      C1     3 N2   C9   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 CL5  C6   C10
CONECT      CL5    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      S      4 C8   O1S  O2S  N1'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1'    3 S    C1'  HN1
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    CKI             30
HETNAM     CKI N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
FORMUL      CKI    C11 H12 Cl1 N3 O2 S1

RESIDUE   CKJ     58
CONECT      C      3 C06  C10  H
CONECT      F      1 C09
CONECT      N      2 N02  C31
CONECT      C01    4 C32  C33  C35  H01
CONECT      N01    3 C02  C25 HN01
CONECT      C02    4 N01  C03  H02 H02A
CONECT      N02    3 N    C28  C32
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  H05 H05A H05B
CONECT      C06    3 C    C07  C31
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 F    C08  C10
CONECT      C10    3 C    C09  H10
CONECT      C23    3 N24  C27  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N01  N24  N26
CONECT      N26    2 C25  C28
CONECT      C27    3 C23  C28  C31
CONECT      C28    3 N02  N26  C27
CONECT      C31    3 N    C06  C27
CONECT      C32    4 C01  N02  H32 H32A
CONECT      C33    4 C01  C38  H33 H33A
CONECT      C35    4 C01  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  N39  H37
CONECT      C38    4 C33  C37  H38 H38A
CONECT      N39    3 C37 HN39 HN3A
CONECT      H      1 C
CONECT      H01    1 C01
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     H05B    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H23    1 C23
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
END   
HET    CKJ             58
HETNAM     CKJ 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluoro
HETNAM   2 CKJ phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
FORMUL      CKJ    C22 H29 F1 N6

RESIDUE   CKK     66
CONECT      N14    3 C15  C12 HN14
CONECT      C17    3 C16  C21  F18
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 N14  C16  C19
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C17  C20  O22
CONECT      C23    3 C27  O22  N24
CONECT      C12    3 N14  N11  O13
CONECT      C27    3 C23  N28  C31
CONECT      C33    4 N34  C38  H33 H33A
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C12  C9  HN11
CONECT      O13    1 C12
CONECT      F18    1 C17
CONECT      O22    2 C21  C23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  N28
CONECT      N28    3 C27  N26  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C27  C30  C32
CONECT      C32    4 C31  N34  H32 H32A
CONECT      N34    3 C33  C32  C35
CONECT      C35    4 N34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  N39  H37
CONECT      C38    4 C33  C37  H38 H38A
CONECT      N39    3 C37 HN39 HN3A
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN11    1 N11
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
END   
HET    CKK             66
HETNAM     CKK N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f]
HETNAM   2 CKK [1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4
HETNAM   3 CKK -fluorophenyl)acetamide
FORMUL      CKK    C27 H27 F2 N7 O3

RESIDUE   CKP     28
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O1
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      O2     2 C5   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O2   C4   O5   C6
CONECT      O5     2 C2   C5
CONECT      C6     3 C5   O6B  O6A
CONECT      O6B    2 C6   H6B
CONECT      O6A    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6B    1 O6B
END   
HET    CKP             28
HETSYN     CKP 2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM
HETNAM     CKP (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHY
HETNAM   2 CKP L]TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      CKP    C6 H11 O10 P1

RESIDUE   CKR     43
CONECT      N2     2 C3   C1
CONECT      C3     3 N2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O1   N7
CONECT      O1     1 C6
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N22  N9
CONECT      N22    3 C8  HN22 HN2A
CONECT      N9     2 C8   C10
CONECT      C10    3 C5   N9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C3   C11  N13
CONECT      N13    3 C12  C1  HN13
CONECT      C1     3 N2   N13  N14
CONECT      N14    3 C1   C2  HN14
CONECT      C2     4 N14  C7   H2   H2A
CONECT      C7     4 C2   H7   H7A  N71
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN14    1 N14
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      N71    3 C7  C121  C15
CONECT     C121    4 N71  C13  H13  H14
CONECT      C13    4C121  O2   H15  H16
CONECT      O2     2 C13  C14
CONECT      C14    4 O2   C15  H17  H18
CONECT      C15    4 N71  C14  H19  H20
CONECT      H13    1C121
CONECT      H14    1C121
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
END   
HET    CKR             43
HETSYN     CKR 6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihy
HETSYN   2 CKR dro-1H-imidazo[4,5-G]quinazolin
HETNAM     CKR 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H
HETNAM   2 CKR -imidazo[4,5-g]quinazolin-8-one
FORMUL      CKR    C15 H19 N7 O2

RESIDUE    CL      1
END   
HET    CL               1
HETNAM     CL  CHLORIDE ION
FORMUL      CL     Cl1 1-

RESIDUE   CL1    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL1            137
HETNAM     CL1 ALPHA CHLOROPHYLL A
FORMUL      CL1    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL2    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CL2            137
HETNAM     CL2 BETA CHLOROPHYLL A
FORMUL      CL2    C55 H72 Mg1 N4 O5 2+

RESIDUE   CL3     43
CONECT      O32    1 C27
CONECT      N1     2 N2   C6
CONECT      N2     3 N1   C3   C7
CONECT      C3     3 N2   C4   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C10
CONECT      C7     3 N2   N8   C11
CONECT      N8     2 C7   N9
CONECT      N9     2 C3   N8
CONECT      C10    3 C6   C17  C21
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  H21
CONECT      N22    3 C13  C23  C27
CONECT      C23    4 N22 H231 H232 H233
CONECT      C27    3 O32  N22  C28
CONECT      C28    4 C27 H281 H282 H283
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    CL3             43
HETNAM     CL3 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-
HETNAM   2 CL3 3-YL)PHENYL]ACETAMIDE
FORMUL      CL3    C20 H17 N5 O1

RESIDUE   CL4     53
CONECT      C1     3 C2   C4   HC1
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C30  HN3
CONECT      C4     3 C1   C5   HC4
CONECT      C5     4 C4   O6   C7   HC5
CONECT      O6     2 C5   C11
CONECT      C7     4 C5   O8   C9   HC7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   O10  C11  HC9
CONECT      O10    2 C9   H10
CONECT      C11    4 O6   C9   N12  H11
CONECT      N12    3 C11  C13  C21
CONECT      C13    3 N12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C21
CONECT      C16    3 C15  N17  N18
CONECT      N17    3 C16 H171 H172
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N12  C15  N20
CONECT      C22    3 C23  C27  O29
CONECT      C23    3 C22  C24  O28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C30
CONECT      O28    2 C23  H28
CONECT      O29    2 C22  H29
CONECT      C30    3 N3   C27  O31
CONECT      O31    1 C30
CONECT      N32    3 C25  O33  O34
CONECT      O33    1 N32
CONECT      O34    1 N32
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN3    1 N3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HO8    1 O8
CONECT      HC9    1 C9
CONECT      H10    1 O10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 O28
CONECT      H29    1 O29
END   
HET    CL4             53
HETNAM     CL4 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-F
HETNAM   2 CL4 URAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
FORMUL      CL4    C19 H19 N7 O8

RESIDUE   CL5     18
CONECT      C7     3 C6   O8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      O8     1 C7
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C12  H31  H32
CONECT      C12    3 C3   O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12 HO14
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HO14    1 O14
END   
HET    CL5             18
HETSYN     CL5 FRAGMENT OF CLAVULANIC ACID
HETNAM     CL5 N-(3-OXOPROPYL)GLYCINE
FORMUL      CL5    C5 H9 N1 O3

RESIDUE   CL6     42
CONECT     CLAY    1 CAX
CONECT      CAX    3CLAY  CAV  CAW
CONECT      CAV    3 CAX  CAT  HAV
CONECT      CAT    3 CAV  CAS  HAT
CONECT      CAS    3 CAT  CAU  HAS
CONECT      CAU    3 CAS  CAW  HAU
CONECT      CAW    3 CAX  CAU  CAR
CONECT      CAR    4 CAW  CAC  NAO  CAL
CONECT      CAC    3 CAR  CAE  CAA
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAD  HAF
CONECT      CAD    3 CAF  CAB  HAD
CONECT      CAB    3 CAD  CAA  HAB
CONECT      CAA    3 CAC  CAB  HAA
CONECT      NAO    3 CAR  CAM  CAP
CONECT      CAM    3 NAO  NAN  HAM
CONECT      NAN    2 CAM  CAQ
CONECT      CAQ    3 NAN  CAP  HAQ
CONECT      CAP    3 NAO  CAQ  HAP
CONECT      CAL    3 CAR  CAK  CAJ
CONECT      CAK    3 CAL  CAI  HAK
CONECT      CAI    3 CAK  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAL  CAH  HAJ
CONECT      HAV    1 CAV
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    CL6             42
HETSYN     CL6 CLOTRIMAZOLE
HETNAM     CL6 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE
FORMUL      CL6    C22 H17 Cl1 N2

RESIDUE   CL7    135
CONECT      O1A    1 CGA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    2 CGA  C1
CONECT      C1     4 O2A  C2  H11C H12C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   C4
CONECT      C5     4 C3   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C14    4 C13 H141 H142 H143
CONECT      C9     4 C8  H91C H92C H93C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      C2A    4 CAA  C1A  C3A  H2A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  CBD  C4D
CONECT      CBD    4 CHA  CGD  CAD  HBD
CONECT      CGD    3 CBD  O2D  O1D
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      O1D    1 CGD
CONECT      C3A    4 C2A  CMA  C4A  H3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  MG
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  NB   C2B
CONECT      NB     3 C1B  MG   C4B
CONECT      MG     4 NA   NB   ND   NC
CONECT      ND     3 MG   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  OBB  HAB
CONECT      OBB    1 CAB
CONECT      C4B    3 NB   C3B  CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 MG   C1C  C4C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    3 CBD  C3D  OBD
CONECT      OBD    1 CAD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHC    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAB    1 CAB
END   
HET    CL7            135
HETNAM     CL7 CHLOROPHYLL D
FORMUL      CL7    C54 H70 Mg1 N4 O6

RESIDUE   CL8     43
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H41C H42C
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O4     2 C4   C12
CONECT      O15    1 C15
CONECT      C15    3 O15  O16  C14
CONECT      O16    2 C15  H16
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    3 O4   C13  O12
CONECT      O12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H16    1 O16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CL8             43
HETNAM     CL8 CHLORAMPHENICOL SUCCINATE
FORMUL      CL8    C15 H16 Cl2 N2 O8

RESIDUE   CL9     31
CONECT      C2     3 CL   N3   N1
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      C8     3 N9   N7   H8
CONECT      CL     1 C2
CONECT      N3     2 C2   C4
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C2   C6
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    CL9             31
HETNAM     CL9 2-chloro-2'-deoxyadenosine
FORMUL      CL9    C10 H12 Cl1 N5 O3

RESIDUE   CLA    137
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CLA            137
HETNAM     CLA CHLOROPHYLL A
FORMUL      CLA    C55 H72 Mg1 N4 O5 2+

RESIDUE   CLB     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLB             42
HETNAM     CLB D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
FORMUL      CLB    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLC     32
CONECT      O1     1 C11
CONECT      O2     2 C21  HA
CONECT      N2     3 C11  C22  H2
CONECT      O4     2 C50  H4
CONECT      C11    3 O1   N2   C12
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 O2   C22 H211 H212
CONECT      C50    4 O4   C22  C1   H50
CONECT      C22    4 N2   C21  C50  H22
CONECT      C1     3 C50  C2   C6
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C4   O5   O6
CONECT      O5     1 N4
CONECT      O6     1 N4
CONECT      HA     1 O2
CONECT      H2     1 N2
CONECT      H4     1 O4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H50    1 C50
CONECT      H22    1 C22
CONECT      HB     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CLC             32
HETNAM     CLC N-ACETYL-P-NITROPHENYLSERINOL
FORMUL      CLC    C11 H14 N2 O5

RESIDUE   CLD     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB3  HB2  HB3
CONECT      OB3    2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N9     3 C8   C10  HN9
CONECT      C8     4 N9   C7   B    H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   CL4
CONECT      CL4    1 C4
CONECT      OB1    2 B   HOB1
CONECT      OB2    2 B   HOB2
CONECT      B      4 OB3  C8   OB1  OB2
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HOB1    1 OB1
CONECT     HOB2    1 OB2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CLD             42
HETNAM     CLD D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
FORMUL      CLD    C13 H19 B1 Cl1 N2 O6 1-

RESIDUE   CLE     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C   HN21 HN22
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CLE             23
HETNAM     CLE LEUCINE AMIDE
FORMUL      CLE    C6 H14 N2 O1

RESIDUE   CLF     15
CONECT      FE1    3 S1   S2A  S3A
CONECT      FE2    3 S1   S2A  S4A
CONECT      FE3    3 S2A  S4A  S3A
CONECT      FE4    3 S1   S4A  S3A
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      FE5    3 S1   S2B  S4B
CONECT      FE6    3 S1   S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1   S3B  S4B
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLF             15
HETNAM     CLF FE(8)-S(7) CLUSTER
FORMUL      CLF    Fe8 S7

RESIDUE   CLG     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     4 CK   OM   HL1  HL2
CONECT      OM     2 CL   NM
CONECT      NM     3 OM  HNM1 HNM2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT     HNM1    1 NM
CONECT     HNM2    1 NM
CONECT      HXT    1 OXT
END   
HET    CLG             39
HETNAM     CLG 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXA
HETNAM   2 CLG NOIC ACID
FORMUL      CLG    C10 H20 N4 O5

RESIDUE   CLH     35
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     3 NZ   OI   CI
CONECT      OI     1 CH
CONECT      CI     4 CH   NJ   HI1  HI2
CONECT      NJ     3 CI   CK   HNJ
CONECT      CK     3 NJ   OL   CL
CONECT      OL     1 CK
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CL     3 CK   OM   HL
CONECT      OM     1 CL
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HNJ    1 NJ
CONECT      HL     1 CL
CONECT      HXT    1 OXT
END   
HET    CLH             35
HETNAM     CLH 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC 
HETNAM   2 CLH ACID
FORMUL      CLH    C10 H17 N3 O5

RESIDUE   CLI     28
CONECT      O19    2 C16  H19
CONECT      C16    3 O19  O18  C12
CONECT      O18    1 C16
CONECT      C12    4 C16  C6  H121 H122
CONECT      C6     4 C12  C2   H61  H62
CONECT      C2     3 C6   C1   C5
CONECT      C1     3 C2   C3   C4
CONECT      C5     3 C2   C11  N7
CONECT      C11    3 C5   O14  O15
CONECT      O14    2 C11  H14
CONECT      O15    1 C11
CONECT      N7     3 C5   C3   HN7
CONECT      C3     3 C1   N7   C8
CONECT      C8     3 C3   C13  HC8
CONECT      C13    3 C8  CL17  C9
CONECT     CL17    1 C13
CONECT      C9     3 C13  C4   HC9
CONECT      C4     3 C1   C9  CL10
CONECT     CL10    1 C4
CONECT      H19    1 O19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H14    1 O14
CONECT      HN7    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
END   
HET    CLI             28
HETSYN     CLI MDL-29951
HETNAM     CLI 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC
HETNAM   2 CLI  ACID
FORMUL      CLI    C12 H9 Cl2 N1 O4

RESIDUE   CLJ    132
CONECT      C1     3 O1   C2   C6
CONECT      I1     1 C19
CONECT      N1     3 C2   C7   HN1
CONECT      O1     1 C1
CONECT      S1     2 S2   C17
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 O12  C35  HN2
CONECT      O2     1 C7
CONECT      S2     2 S1   S3
CONECT      C3     3 C2   C4   C15
CONECT      O3     2 C7   C8
CONECT      S3     2 S2   C18
CONECT      C4     3 C3   C5   C16
CONECT      O4     2 C5   HO4
CONECT      S4     2 C27  C29
CONECT      C5     4 C4   O4   C6   C9
CONECT      O5     2 C15  C37
CONECT      C6     4 C1   C5   H6   H6A
CONECT      O6     2 C20  C41
CONECT      C7     3 N1   O2   O3
CONECT      O7     2 C21  C25
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      O8     2 C22  C26
CONECT      C9     2 C5   C10
CONECT      O9     1 C27
CONECT      C10    2 C9   C11
CONECT      O10    2 C30  C31
CONECT      C11    3 C10  C12  H11
CONECT      O11    2 C33 HO11
CONECT      C12    3 C11  C13  H12
CONECT      O12    2 N2   C31
CONECT      C13    2 C12  C14
CONECT      O13    2 C36  C37
CONECT      C14    2 C13  C15
CONECT      O14    2 C38 HO14
CONECT      C15    4 C3   O5   C14  H15
CONECT      O15    2 C39 HO15
CONECT      C16    3 C4   C17  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S3   H18 H18A H18B
CONECT      C19    3 I1   C20  C24
CONECT      C20    3 O6   C19  C21
CONECT      C21    3 O7   C20  C22
CONECT      C22    3 O8   C21  C23
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C19  C23  C28
CONECT      C25    4 O7   H25 H25A H25B
CONECT      C26    4 O8   H26 H26A H26B
CONECT      C27    3 S4   O9   C23
CONECT      C28    4 C24  H28 H28A H28B
CONECT      C29    4 S4   C30  C33  H29
CONECT      C30    4 O10  C29  C34  H30
CONECT      C31    4 O10  O12  C32  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 O11  C29  C32  H33
CONECT      C34    4 C30  H34 H34A H34B
CONECT      C35    4 N2   C36  C39  H35
CONECT      C36    4 O13  C35  C40  H36
CONECT      C37    4 O5   O13  C38  H37
CONECT      C38    4 O14  C37  C39  H38
CONECT      C39    4 O15  C35  C38  H39
CONECT      C40    4 C36  H40 H40A H40B
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      C41    4 O6   O16  C42  H47
CONECT      O16    2 C41  C44
CONECT      C42    4 C41  C43  O17  H48
CONECT      C43    4 C42  C45  O19  H49
CONECT      C44    4 O16  C45  C47  H50
CONECT      C45    4 C43  C44  O18  H51
CONECT      O17    2 C42  H52
CONECT      O18    2 C45  H53
CONECT      O19    2 C43  C46
CONECT      C46    4 O19  H54  H55  H56
CONECT      H47    1 C41
CONECT      H48    1 C42
CONECT      H49    1 C43
CONECT      C47    4 C44  H57  H58  H59
CONECT      H50    1 C44
CONECT      H51    1 C45
CONECT      H52    1 O17
CONECT      H53    1 O18
CONECT      H54    1 C46
CONECT      H55    1 C46
CONECT      H56    1 C46
CONECT      H57    1 C47
CONECT      H58    1 C47
CONECT      H59    1 C47
END   
HET    CLJ            132
HETSYN     CLJ S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[
HETSYN   2 CLJ [(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-
HETSYN   3 CLJ (2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo
HETSYN   4 CLJ [7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-ox
HETSYN   5 CLJ an-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,
HETSYN   6 CLJ 3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl
HETSYN   7 CLJ ]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
HETNAM     CLJ Calicheamicin alpha3I
FORMUL      CLJ    C47 H59 I1 N2 O19 S4

RESIDUE   CLK     32
CONECT      C1     4CL1A CL1B  C2   H1
CONECT     CL1A    1 C1
CONECT     CL1B    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9  H9N1 H9N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLK             32
HETNAM     CLK ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
FORMUL      CLK    C11 H14 Cl2 N2 O3

RESIDUE   CLL    123
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    3 C29  O1   O2
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      O1     1 C28
CONECT      O2     2 C3   C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    CLL            123
HETNAM     CLL CHOLESTERYL LINOLEATE
FORMUL      CLL    C45 H76 O2

RESIDUE   CLM     32
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CLM             32
HETNAM     CLM CHLORAMPHENICOL
FORMUL      CLM    C11 H12 Cl2 N2 O5

RESIDUE   CLN     76
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    4 C1C  C3C  CMC  S
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  S    HBC
CONECT      S      2 C2C  CBC
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CLN             76
HETNAM     CLN SULFUR SUBSTITUTED PROTOPORPHYRIN IX
FORMUL      CLN    C34 H32 Fe1 N4 O4 S1

RESIDUE   CLO      1
END   
HET    CLO              1
HETNAM     CLO CHLORO GROUP
FORMUL      CLO    Cl1

RESIDUE   CLP     16
CONECT      FE1    3 S1A  S2A  S3A
CONECT      FE2    3 S1A  S2A  S4A
CONECT      FE3    3 S2A  S4A  S3A
CONECT      FE4    3 S1A  S4A  S3A
CONECT      S1A    4 FE1  FE2  FE4  S1B
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S4A    3 FE2  FE3  FE4
CONECT      S3A    3 FE1  FE3  FE4
CONECT      FE5    3 S1B  S2B  S4B
CONECT      FE6    3 S1B  S2B  S3B
CONECT      FE7    3 S2B  S3B  S4B
CONECT      FE8    3 S1B  S3B  S4B
CONECT      S1B    4 S1A  FE5  FE6  FE8
CONECT      S2B    3 FE5  FE6  FE7
CONECT      S3B    3 FE6  FE7  FE8
CONECT      S4B    3 FE5  FE7  FE8
END   
HET    CLP             16
HETNAM     CLP FE-S CLUSTER
FORMUL      CLP    Fe8 S8

RESIDUE   CLQ     48
CONECT      CL     1 C7
CONECT      N1     2 C1   C9
CONECT      C1     3 N1   C2   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 CL   C6   C8
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 N1   C4   C8
CONECT      N2     3 C3   C10 HN21
CONECT      C10    4 N2   C11  C18 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  C16
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 N3   C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C10 H181 H182 H183
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT     HN21    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLQ             48
HETSYN     CLQ CHLOROQUINE
HETNAM     CLQ N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-D
HETNAM   2 CLQ IAMINE
FORMUL      CLQ    C18 H26 Cl1 N3

RESIDUE   CLR     74
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C3   H1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H1     1 O1
END   
HET    CLR             74
HETNAM     CLR CHOLESTEROL
FORMUL      CLR    C27 H46 O1

RESIDUE   CLS     42
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O20 H3'1 H3'2
CONECT      O20    2 C3'  C21
CONECT      C21    3 O20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO4    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    CLS             42
HETSYN     CLS 3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5
HETSYN   2 CLS -THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     CLS CEPHALOTHIN
FORMUL      CLS    C16 H16 N2 O6 S2

RESIDUE   CLT     24
CONECT      CA     4 CB1  CB2  HA1  HA2
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      CB2    3 CA   OG1  OG2
CONECT      OG1    1 CB2
CONECT      OG2    2 CB2  HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HO2    1 OG2
END   
HET    CLT             24
HETSYN     CLT GAMMA-PHENYL-BUTYRIC ACID
HETNAM     CLT 4-PHENYL-BUTANOIC ACID
FORMUL      CLT    C10 H12 O2

RESIDUE   CLU     23
CONECT      CL1    1 CAL
CONECT      CAM    3 CAE  CAN  CL2
CONECT      CAE    3 CAM  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAL  HAD
CONECT      CAN    3 CAM  CAL  NAJ
CONECT      CAL    3 CL1  CAD  CAN
CONECT      CL2    1 CAM
CONECT      NAJ    2 CAN  CAK
CONECT      CAK    3 NAJ  NAI  NAH
CONECT      NAI    3 CAK  CAG HNAI
CONECT      CAG    4 NAI  CAF HAG1 HAG2
CONECT      CAF    4 CAG  NAH HAF1 HAF2
CONECT      NAH    3 CAK  CAF HNAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HNAI    1 NAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HNAH    1 NAH
END   
HET    CLU             23
HETSYN     CLU CLONIDINE
HETNAM     CLU 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE
FORMUL      CLU    C9 H9 Cl2 N3

RESIDUE   CLV     24
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   H1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   HA2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      H1     1 C1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    CLV             24
HETSYN     CLV CHROMOPHORE (ALA-PHE-GLY)
HETNAM     CLV {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZ
HETNAM   2 CLV OL-1-YL}ACETIC ACID
FORMUL      CLV    C7 H11 N3 O3

RESIDUE   CLW     15
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   CL1
CONECT      CL1    1 C6
CONECT      O1     2 C3   C7
CONECT      C7     3 O1   N1   O2
CONECT      N1     3 C4   C7  HN11
CONECT      O2     1 C7
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     HN11    1 N1
END   
HET    CLW             15
HETSYN     CLW 5-CHLORO-2-BENZOXAZOLONE
HETNAM     CLW CHLORZOXAZONE
FORMUL      CLW    C7 H4 Cl1 N1 O2

RESIDUE   CLX      7
CONECT      C1     4 C    CL1  CL2  CL3
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      CL3    1 C1
CONECT      H      1 C
END   
HET    CLX              7
HETNAM     CLX TRI-CHLORO-ACETALDEHYDE
FORMUL      CLX    C2 H1 Cl3 O1

RESIDUE   CLY     60
CONECT      O4     2 C1   HO4
CONECT      C1     4 O4   C2   C5   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C7   H4
CONECT      O5     2 C4   C5
CONECT      C5     4 C1   O5   S1   H5
CONECT      O6     2 C2   HO6
CONECT      O7     2 C3   HO7
CONECT      S1     2 C5   C6
CONECT      C6     4 S1   H61  H62  H63
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     4 C7   C9   CL1  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      CL1    1 C8
CONECT      N1     3 C7   C10  HN1
CONECT      C10    3 N1   O8   C11
CONECT      O8     1 C10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C13  N2  H141 H142
CONECT      N2     3 C11  C14  C15
CONECT      C15    4 N2  H151 H152 H153
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CLY             60
HETNAM     CLY CLINDAMYCIN
FORMUL      CLY    C18 H33 Cl1 N2 O5 S1

RESIDUE   CLZ     24
CONECT      C1     3 N2   N5   C9
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N6
CONECT      N4     2 C3   C10
CONECT      N5     3 C1   H51  H52
CONECT      N6     3 C3   H61  H62
CONECT      C7     3 C8   C12  N13
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C7  H131 H132
CONECT      CL     3 C8   O1   O2
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      H51    1 N5
CONECT      H52    1 N5
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    CLZ             24
HETNAM     CLZ 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
FORMUL      CLZ    C8 H8 Cl1 N5 O2

RESIDUE    CM      8
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO2    1 O2
END   
HET    CM               8
HETNAM     CM  CARBOXYMETHYL GROUP
FORMUL      CM     C2 H4 O2

RESIDUE   CM0     41
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O5'    2 P    C5'
CONECT      O3P    2 P    H3P
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      N1     3 C2   C6   C1'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C2     3 N1   O2   N3
CONECT      C5     3 C4   C6   O5
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C8   O5  H7C1 H7C2
CONECT      C8     3 C7   O8   O9
CONECT      O5     2 C5   C7
CONECT      O8     2 C8   H8
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O2'    2 C2'  HA
CONECT      O9     1 C8
CONECT      O3'    2 C3'  HB
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 O8
CONECT      HA     1 O2'
CONECT      HB     1 O3'
END   
HET    CM0             41
HETNAM     CM0 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
FORMUL      CM0    C11 H15 N2 O12 P1

RESIDUE   CM1    105
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    3 C8   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C23  C25  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    4 C25  O28  N29  H27
CONECT      O28    2 C27  H28
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    2 C55  H56
CONECT      O57    1 C55
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H56    1 O56
END   
HET    CM1            105
HETNAM     CM1 CARBOXYMYCOBACTIN S
FORMUL      CM1    C36 H51 Fe1 N5 O12

RESIDUE   CM2    102
CONECT      FE     4 O2   O36  O44  O46
CONECT      O2     2 FE   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    4 C8   N11  O14  H10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C25 H221 H222
CONECT      C25    4 C22  C27 H251 H252
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 FE   N35
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  N43 H421 H422
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 FE   N43
CONECT      C45    4 N43  O46  C47  H45
CONECT      O46    2 FE   C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    3 C54  O56  O57
CONECT      O56    1 C55
CONECT      O57    2 C55  H57
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H57    1 O57
END   
HET    CM2            102
HETNAM     CM2 CARBOXYMYCOBACTIN T
FORMUL      CM2    C35 H49 Fe1 N5 O12

RESIDUE   CM3     67
CONECT      C1     4 C2   C12  C14  H1
CONECT      C2     4 C1   O3   C21  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   F10  C11
CONECT      F10    1 C9
CONECT      C11    3 C4   C9   C12
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C1   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C17  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    2 C24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 N30  C34 H351 H352
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    CM3             67
HETNAM     CM3 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(
HETNAM   2 CM3 2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM3    C29 H32 F1 N1 O4

RESIDUE   CM4     64
CONECT      C1     4 C2   C11  C13  H1
CONECT      C2     4 C1   O3   C20  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C1   C10  C12  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C1   C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C18
CONECT      O17    2 C16  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C33
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N29  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    CM4             64
HETNAM     CM4 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLI
HETNAM   2 CM4 DIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
FORMUL      CM4    C28 H31 N1 O4

RESIDUE   CM5     76
CONECT      C7     4 C8   C6   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C6  H111 H112
CONECT      C6     4 C7   C11  C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2  H31A H32A
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   O12  H11  H12
CONECT      O12    2 C1   C13
CONECT      C13    4 O12  C18  O14  H13
CONECT      C18    4 C13  O22  C17  H18
CONECT      O22    2 C18  H22
CONECT      C17    4 C18  O21  C16  H17
CONECT      O21    2 C17  H21
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C19  C16  H15
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      C16    4 C17  C15  O23  H16
CONECT      O23    2 C16  C24
CONECT      C24    4 O23  O25  C29  H24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C30  C27  H26
CONECT      C30    4 C26  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      C27    4 C26  O32  C28  H27
CONECT      O32    2 C27  H32
CONECT      C28    4 C27  O33  C29  H28
CONECT      O33    2 C28  H33
CONECT      C29    4 C24  C28  O34  H29
CONECT      O34    2 C29  H34
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H22    1 O22
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT      H27    1 C27
CONECT      H32    1 O32
CONECT      H28    1 C28
CONECT      H33    1 O33
CONECT      H29    1 C29
CONECT      H34    1 O34
END   
HET    CM5             76
HETSYN     CM5 5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GL
HETSYN   2 CM5 UCOPYRANOSIDE; CYMAL-5
HETNAM     CM5 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
FORMUL      CM5    C23 H42 O11

RESIDUE   CM6     44
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C7
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C1   N3   C14  H7
CONECT      N3     3 C7   S1   HA
CONECT      S1     4 N3   O2   O3   C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N4   C13
CONECT      N4     2 C12  S2
CONECT      S2     2 N4   N5
CONECT      N5     2 S2   C13
CONECT      C13    3 C8   C12  N5
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HA     1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CM6             44
HETNAM     CM6 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PH
HETNAM   2 CM6 ENYL-N-PYRIDIN-4-YLACETAMIDE
FORMUL      CM6    C19 H15 N5 O3 S2

RESIDUE   CM7     79
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    3 C02  C04  C17
CONECT      C04    3 C03  N05  H04
CONECT      N05    3 C04  C06  C18
CONECT      C06    4 N05  C07 H061 H062
CONECT      C07    4 C06  S08 H071 H072
CONECT      S08    4 C07  O09  O10  N11
CONECT      O09    1 S08
CONECT      O10    1 S08
CONECT      N11    3 S08  C12  C13
CONECT      C12    4 N11 H121 H122 H123
CONECT      C13    3 N11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C03  C16  C18
CONECT      C18    3 N05  C13  C17
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C30  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C22  O31  C32  H30
CONECT      O31    2 C30  H31
CONECT      C32    4 C30  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C39  F42  F43  F44
CONECT      F42    1 C41
CONECT      F43    1 C41
CONECT      F44    1 C41
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H04    1 C04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    CM7             79
HETNAM     CM7 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be
HETNAM   2 CM7 nzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2
HETNAM   3 CM7 ,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-diox
HETNAM   4 CM7 ide
FORMUL      CM7    C32 H35 F3 N4 O4 S1

RESIDUE   CM8     80
CONECT      C02    4 C01 H021 H022 H023
CONECT      C01    4 C02  N03 H011 H012
CONECT      C06    4 C07  C31 H061 H062
CONECT      C07    4 C06  S08 H071 H072
CONECT      S08    4 C07  O10  O09  N11
CONECT      O10    1 S08
CONECT      O09    1 S08
CONECT      N11    3 S08  C12  C13
CONECT      C12    4 N11  C31 H121 H122
CONECT      C13    3 N11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N03
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C15  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C30  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C30    4 C22  O31  C32  H30
CONECT      O31    2 C30  H31
CONECT      C32    4 C30  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C31    4 C06  C12 H311 H312
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C39  F44  F43  F42
CONECT      F44    1 C41
CONECT      F43    1 C41
CONECT      N03    3 C01  C17  H03
CONECT      F42    1 C41
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H023    1 C02
CONECT      H03    1 N03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    CM8             80
HETNAM     CM8 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be
HETNAM   2 CM8 nzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5
HETNAM   3 CM8 -(ethylamino)benzamide
FORMUL      CM8    C31 H37 F3 N4 O4 S1

RESIDUE   CM9     51
CONECT      O1     1 C8
CONECT      C8     3 O1   C9   N3
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C9   C14 H151 H152
CONECT      N3     3 C8   C7   H3
CONECT      C7     4 N3   C16  C6   H7
CONECT      C16    4 C7   C17 H161 H162
CONECT      C17    4 C16  S   H171 H172
CONECT      S      2 C17  C18
CONECT      C18    4 S   H181 H182 H183
CONECT      C6     3 C7   O2   N2
CONECT      O2     1 C6
CONECT      N2     3 C6   C5   H2
CONECT      C5     3 N2   C1   C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   N1   HA
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   HB
CONECT      C4     3 C5   C3   H4
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 N2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HA     1 C2
CONECT      HB     1 C3
END   
HET    CM9             51
HETNAM     CM9 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YL
HETNAM   2 CM9 CARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
FORMUL      CM9    C18 H27 N3 O2 S1

RESIDUE   CMA     35
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      N      3 CA   C1   H
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HH21
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H      1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HXT    1 OXT
END   
HET    CMA             35
HETNAM     CMA N2-(CARBOXYETHYL)-L-ARGININE
FORMUL      CMA    C9 H18 N4 O4

RESIDUE   CMB     54
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C18  C24 H251
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  CL1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  CL2
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    2 C31  H32
CONECT      CL1    1 C27
CONECT      CL2    1 C29
CONECT      O45    1 C11
CONECT      N53    3 C31 H531 H532
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 N32
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT      HC2    1 C2
END   
HET    CMB             54
HETNAM     CMB 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-meth
HETNAM   2 CMB yl-1H-indole-2-carboxamide
FORMUL      CMB    C25 H22 Cl2 N4 O1

RESIDUE   CMC     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     4 S1P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2  HO22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HO22    1 O22
END   
HET    CMC             90
HETNAM     CMC CARBOXYMETHYL COENZYME *A
FORMUL      CMC    C23 H38 N7 O18 P3 S1

RESIDUE   CMD     80
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23  C73  H33
CONECT      C23    4 C33  O16 H231 H232
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      C73    2 C33  N73
CONECT      N73    1 C73
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H33    1 C33
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    CMD             80
HETNAM     CMD 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      CMD    C32 H34 N2 O12

RESIDUE   CME     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   HE2  HE3
CONECT      CZ     4 CE   OH   HZ2  HZ3
CONECT      OH     2 CZ   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    CME             22
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE
FORMUL      CME    C5 H11 N1 O3 S2

RESIDUE   CMF     63
CONECT      C24    4 C26  N2  H241 H242
CONECT      C26    4 C24  O4  H261 H262
CONECT      O4     2 C26  C27
CONECT      C27    4 O4   C25 H271 H272
CONECT      C25    4 C27  N2  H251 H252
CONECT      N2     3 C24  C25  C23
CONECT      C23    3 N2   O3   C22
CONECT      O3     1 C23
CONECT      C22    4 C23  N1  H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CMF             63
HETNAM     CMF 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1
HETNAM   2 CMF H-INDOLE-6-CARBOXYLIC ACID
FORMUL      CMF    C27 H30 N2 O4

RESIDUE   CMG     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10  H92  H91
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N2     3 C2   H22  H21
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C10  C14 H152 H151
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
END   
HET    CMG             35
HETNAM     CMG 6-O-CYCLOHEXYLMETHYL GUANINE
FORMUL      CMG    C12 H17 N5 O1

RESIDUE   CMH     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      CM     4 HG   HM1  HM2  HM3
CONECT      HG     2 SG   CM
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CMH             18
HETNAM     CMH S-(METHYLMERCURY)-L-CYSTEINE
FORMUL      CMH    C4 H9 Hg1 N1 O2 S1

RESIDUE   CMI     60
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C26  C30
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C18  C24  H25
CONECT      C26    3 C14  C27  H26
CONECT      C27    3 C26  C28  C33
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C37
CONECT      C30    3 C14  C29  H30
CONECT      C31    3 C24  N32  N53
CONECT      N32    3 C31 H321 H322
CONECT      C33    4 C27 H331 H332 H333
CONECT      C37    4 C29 H371 H372 H373
CONECT      O45    1 C11
CONECT      N53    2 C31  H53
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H53    1 N53
END   
HET    CMI             60
HETNAM     CMI 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXY
HETNAM   2 CMI LIC ACID 3,5-DIMETHYL-BENZYLAMIDE
FORMUL      CMI    C27 H28 N4 O1

RESIDUE   CMJ    131
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C43    4 C42  H43 H43A H43B
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C41    4 C42  C40  H41 H41A
CONECT      C40    4 C41  C39  H40 H40A
CONECT      C39    4 C40  C38  H39 H39A
CONECT      C38    4 C39  C37  H38 H38A
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    4 C37  C35  H36 H36A
CONECT      C35    4 C36  C34  H35 H35A
CONECT      C34    4 C35  C33  H34 H34A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C27  H28 H28A
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C19  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    CMJ            131
HETNAM     CMJ (20S)-20-methyldotetracontane
FORMUL      CMJ    C43 H88

RESIDUE   CMK     62
CONECT      N1C    3 C2C  C6C  C1'
CONECT      C2C    3 N1C  N3C  O2C
CONECT      N3C    2 C2C  C4C
CONECT      C4C    3 N3C  C5C  N4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 N1C  C5C  H6C
CONECT      O2C    1 C2C
CONECT      N4C    3 C4C H4C1 H4C2
CONECT      C1'    4 N1C  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HB
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O2
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O6     2 C2   C6
CONECT      C2     4 O6   O2   C3   C1
CONECT      O2     2 PA   C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 O6   C5   C7   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C1     3 C2   O1X  O1Y
CONECT      O1X    2 C1   H1X
CONECT      O1Y    1 C1
CONECT      O5     2 C5   HD
CONECT      C8     4 C7   O8  H8C1 H8C2
CONECT      O8     2 C8   H8
CONECT      O7     2 C7   HE
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H4C1    1 N4C
CONECT     H4C2    1 N4C
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO1A    1 O1A
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1X    1 O1X
CONECT      HD     1 O5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H8     1 O8
CONECT      HE     1 O7
END   
HET    CMK             62
HETSYN     CMK CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
HETNAM     CMK CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO
HETNAM   2 CMK -PYRANOSONIC ACID
FORMUL      CMK    C17 H26 N3 O15 P1

RESIDUE   CML     26
CONECT      O5     1 C4
CONECT      C4     3 O5   O4   C3
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   SG   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      SG     2 C2   CB
CONECT      CB     4 SG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H1   HN2
CONECT      OXT    2 C    HXT
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H1     1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    CML             26
HETNAM     CML (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedio
HETNAM   2 CML ic acid
FORMUL      CML    C7 H11 N1 O6 S1

RESIDUE   CMM     76
CONECT      O13    1 C11
CONECT      C11    3 O13  O12  C10
CONECT      O12    2 C11  H12
CONECT      C10    3 C11  O14  C7
CONECT      O14    1 C10
CONECT      C7     3 C10  C8   C3
CONECT      C8     3 C7   N9   H8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C8   C4   H9
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C15
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  C23
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25  N29  H24
CONECT      C25    3 C24  O26  O28
CONECT      O26    2 C25  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    1 C25
CONECT      N29    3 C24  C30  H29
CONECT      C30    3 N29  O38  C31
CONECT      O38    1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C37  H32
CONECT      C33    4 C32  N34 H331 H332
CONECT      C37    4 C32  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  N34 H351 H352
CONECT      N34    3 C33  C35  C39
CONECT      C39    3 N34  N41  N40
CONECT      N41    2 C39  H41
CONECT      N40    3 C39 H401 H402
CONECT      H12    1 O12
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H29    1 N29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H41    1 N41
CONECT     H401    1 N40
CONECT     H402    1 N40
END   
HET    CMM             76
HETNAM     CMM 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4
HETNAM   2 CMM -[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC AC
HETNAM   3 CMM ID METHYL ESTER
FORMUL      CMM    C30 H35 N5 O6

RESIDUE   CMN     25
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H62  H61
CONECT      C7     3 C1   C5   H7
CONECT      N1     3 C1   H12  H11
CONECT      O2     2 C2  H2O1
CONECT      O3     2 C3  H3O1
CONECT      O4     2 C4  H4O1
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT     H2O1    1 O2
CONECT     H3O1    1 O3
CONECT     H4O1    1 O4
CONECT      H6     1 O6
END   
HET    CMN             25
HETNAM     CMN (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1
HETNAM   2 CMN ,2,3-TRIOL
FORMUL      CMN    C7 H13 N1 O4

RESIDUE   CMO      2
CONECT      C      1 O
CONECT      O      1 C
END   
HET    CMO              2
HETNAM     CMO CARBON MONOXIDE
FORMUL      CMO    C1 O1

RESIDUE   CMP     34
CONECT      P      4 O1P  O2P  O5'  O3'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    CMP             34
HETSYN     CMP CYCLIC AMP; CAMP
HETNAM     CMP ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE
FORMUL      CMP    C10 H12 N5 O6 P1

RESIDUE   CMQ     63
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   N1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   C9   HN1
CONECT      C9     4 N1   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C10    3 C9   O3   N2
CONECT      O3     1 C10
CONECT      N2     3 C10  C15  HN2
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O4   C24  H16
CONECT      O4     2 C16  HO4
CONECT      C24    4 C16 H241 H242 H243
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C21  O5   C22
CONECT      O5     2 C23  HO5
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C18  C22  H20
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HO5    1 O5
CONECT      H22    1 C22
CONECT      H20    1 C20
END   
HET    CMQ             63
HETNAM     CMQ N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HY
HETNAM   2 CMQ DROXYBENZYL)PROPYL]-L-LEUCINAMIDE
FORMUL      CMQ    C24 H32 N2 O5

RESIDUE   CMR     36
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    CMR             36
HETNAM     CMR 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      CMR    C10 H16 N3 O6 P1

RESIDUE   CMS     17
CONECT      C1     3 N1   N3   O3
CONECT      C2     4 N3   H21  H22  H23
CONECT      C3     4 C4   N3   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C1   C2   C3
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      O3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
END   
HET    CMS             17
HETNAM     CMS CARBAMOYL SARCOSINE
FORMUL      CMS    C4 H8 N2 O3

RESIDUE   CMT     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    C1
CONECT      C1     4 OXT  H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CMT             17
HETNAM     CMT O-METHYLCYSTEINE
FORMUL      CMT    C4 H9 N1 O2 S1

RESIDUE   CMU     27
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C15
CONECT      C3     3 C2   C4   N11
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 N5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 N5   C8   N10
CONECT      N10    2 C9   H10
CONECT      N11    3 C3   C12  HN1
CONECT      C12    3 N11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  HN2
CONECT      C15    3 C2   N14  O16
CONECT      O16    1 C15
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 N10
CONECT      HN1    1 N11
CONECT      HN2    1 N14
END   
HET    CMU             27
HETSYN     CMU 5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2
HETSYN   2 CMU ,4(1H,3H)-DIONE
HETNAM     CMU 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
FORMUL      CMU    C9 H11 Cl1 N4 O2

RESIDUE   CMV     63
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      C2     3 C12  O1   O2
CONECT      C6     4 C1   C12  C16  S1
CONECT      C12    4 C2   C6   N3   H12
CONECT      C13    4 C14  N3   S1   H13
CONECT      C14    4 C13  C15  N1   H14
CONECT      C15    3 C14  O4   H15
CONECT      C16    4 C6   H16 H16A H16B
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      N3     3 C12  C13  HN3
CONECT      S1     2 C6   C13
CONECT      O4     1 C15
CONECT      N1     3 C14  CAL  HN1
CONECT      CAL    3 N1   OAV  CAM
CONECT      OAV    1 CAL
CONECT      CAM    4 CAL  CAW  NAN  HAM
CONECT      CAW    3 CAM  CBD  CBC
CONECT      CBD    3 CAW  CBG  HBD
CONECT      CBG    3 CBD  CBH  HBG
CONECT      CBH    3 CBG  CBF  HBH
CONECT      CBF    3 CBH  CBC  HBF
CONECT      CBC    3 CAW  CBF  HBC
CONECT      NAN    3 CAM  NAG HNAN
CONECT      NAG    3 NAN  CAE  CAQ
CONECT      CAE    3 NAG  OAS  CAI
CONECT      OAS    1 CAE
CONECT      CAQ    4 NAG  CAU  HAQ HAQA
CONECT      CAU    4 CAQ  NAO  HAU HAUA
CONECT      NAO    3 CAU  CAI  CBB
CONECT      CAI    3 CAE  NAO  OAT
CONECT      OAT    1 CAI
CONECT      CBB    4 NAO  CBE  HBB HBBA
CONECT      CBE    4 CBB  HBE HBEA HBEB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HAM    1 CAM
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBF    1 CBF
CONECT      HBC    1 CBC
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
END   
HET    CMV             63
HETNAM     CMV (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin
HETNAM   2 CMV -1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dime
HETNAM   3 CMV thyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      CMV    C22 H29 N5 O6 S1

RESIDUE   CMW     43
CONECT      O4     1 C6
CONECT      C6     3 O4   N2   O1
CONECT      N2     3 C6   C5   H2
CONECT      C5     3 N2   C4   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   HA
CONECT      C1     3 C5   C2   H1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   N3  H91C H92C
CONECT      N3     3 C9   S    HB
CONECT      S      4 N3   O3   O2   C10
CONECT      O3     1 S
CONECT      O2     1 S
CONECT      C10    3 S    C16  C11
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C15  C14  C12
CONECT      C14    4 C13 H141 H142 H143
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HB     1 N3
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 C12
END   
HET    CMW             43
HETNAM     CMW 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylc
HETNAM   2 CMW arbamate
FORMUL      CMW    C16 H19 N3 O4 S1

RESIDUE   CMX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O22
END   
HET    CMX             89
HETNAM     CMX CARBOXYMETHYLDETHIA COENZYME *A
FORMUL      CMX    C23 H38 N7 O18 P3

RESIDUE   CMY     27
CONECT      O1Y    2 C1Y  H1Y
CONECT      C1Y    3 O1Y  N1Y  O1
CONECT      N1Y    3 C1Y  C2Y  H1
CONECT      C2Y    4 N1Y  C3Y H2Y1 H2Y2
CONECT      C3Y    4 C2Y  C4Y H3Y1 H3Y2
CONECT      C4Y    4 C3Y  C5Y H4Y1 H4Y2
CONECT      C5Y    4 C4Y  C6Y H5Y1 H5Y2
CONECT      C6Y    4 C5Y  C7Y H6Y1 H6Y2
CONECT      C7Y    4 C6Y  N2Y H7Y1 H7Y2
CONECT      N2Y    3 C7Y  H11  H12
CONECT      O1     1 C1Y
CONECT      H1Y    1 O1Y
CONECT      H1     1 N1Y
CONECT     H2Y1    1 C2Y
CONECT     H2Y2    1 C2Y
CONECT     H3Y1    1 C3Y
CONECT     H3Y2    1 C3Y
CONECT     H4Y1    1 C4Y
CONECT     H4Y2    1 C4Y
CONECT     H5Y1    1 C5Y
CONECT     H5Y2    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H7Y1    1 C7Y
CONECT     H7Y2    1 C7Y
CONECT      H11    1 N2Y
CONECT      H12    1 N2Y
END   
HET    CMY             27
HETNAM     CMY (6-AMINOHEXYL)CARBAMIC ACID
FORMUL      CMY    C7 H16 N2 O2

RESIDUE   CMZ     42
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   O8   C19
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C10  N13 H121 H122
CONECT      N13    3 C12  C14  C18
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 N13  C17 H181 H182
CONECT      C19    3 C2   C7   H19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
END   
HET    CMZ             42
HETSYN     CMZ (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
HETNAM     CMZ (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-o
HETNAM   2 CMZ l
FORMUL      CMZ    C15 H23 N1 O3

RESIDUE    CN      3
CONECT      C1     2 N1   H1
CONECT      N1     1 C1
CONECT      H1     1 C1
END   
HET    CN               3
HETNAM     CN  CYANIDE
FORMUL      CN     C1 H1 N1

RESIDUE   CN1     24
CONECT      FE2    4 O23  O2A  O2B  O2U
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  O23
CONECT      O23    3 FE2  FE3  O3U
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  H12
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H12    1 O12
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CN1             24
HETNAM     CN1 OXO-IRON CLUSTER 2
FORMUL      CN1    Fe3 H9 O12

RESIDUE   CN2     55
CONECT      O4     1 C12
CONECT      C12    3 O4   C13  N1
CONECT      C13    4 C12  S1  H131 H132
CONECT      S1     2 C13  HS1
CONECT      N1     3 C12  C11  HN1
CONECT      C11    4 N1   C14  C10  H11
CONECT      C14    3 C11  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     3 C9   C7   C22
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C3   O3
CONECT      C3     3 C5   C1   O2
CONECT      C1     3 C3   O1   C22
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   H21  H22  H23
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H61  H62  H63
CONECT      C22    3 C8   C1   C21
CONECT      C21    3 C14  C22  C20
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C16  O6
CONECT      C16    3 C15  C17  O5
CONECT      O5     1 C16
CONECT      O6     2 C17  C18
CONECT      C18    4 O6  H181 H182 H183
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HS1    1 S1
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    CN2             55
HETNAM     CN2 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRA
HETNAM   2 CN2 HYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
FORMUL      CN2    C22 H25 N1 O6 S1

RESIDUE   CN3    123
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    2 P   HO12
CONECT      O13    2 P    CC
CONECT      O14    1 P
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32  H67
CONECT      C33    4 C32  H33 H33A  H68
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    1 P'
CONECT      O3'    2 P'   CA
CONECT      O4'    2 P'  HO4'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  O51  H2'
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C4A  H49 H49A
CONECT      C4A    4 C49  C4B  H4A H4AA
CONECT      C4B    4 C4A  H4B H4BA H4BB
CONECT      O51    2 C2'  C51
CONECT      O52    1 C51
CONECT      C51    3 O51  O52  C52
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C56  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  H59 H59A H59B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
xxCONECT     HO4'    1 O4'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      H67    1 C32
CONECT      H68    1 C33
END   
HET    CN3            123
HETSYN     CN3 CARDIOLIPIN
HETNAM     CN3 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-
HETNAM   2 CN3 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p
HETNAM   3 CN3 entaoxa-5,11-diphosphanonadec-1-yl undecanoate
FORMUL      CN3    C36 H68 O17 P2

RESIDUE   CN5     93
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    2 P   HO12
CONECT      O13    2 P    CC
CONECT      O14    1 P
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C3A  H39 H39A
CONECT      C3A    4 C39  C3B H3AA H3AB
CONECT      C3B    4 C3A  C3C  H3B H3BA
CONECT      C3C    4 C3B  C3D  H3C H3CA
CONECT      C3D    4 C3C  C3E  H3D H3DA
CONECT      C3E    4 C3D  C3F  H3E H3EA
CONECT      C3F    4 C3E  H3F H3FA H3FB
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    1 P'
CONECT      O3'    2 P'   CA
CONECT      O4'    2 P'  HO4'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  H42 H42A H42B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H3AA    1 C3A
CONECT     H3AB    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT      H3F    1 C3F
CONECT     H3FA    1 C3F
CONECT     H3FB    1 C3F
xxCONECT     HO4'    1 O4'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
END   
HET    CN5             93
HETSYN     CN5 CARDIOLIPIN
HETNAM     CN5 (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,1
HETNAM   2 CN5 2,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
FORMUL      CN5    C26 H52 O13 P2

RESIDUE   CN6    108
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    CC
CONECT      O14    2 P   HO14
CONECT      C1     4 O11  C2   H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33  H32  H57
CONECT      C33    4 C32  H33 H33A  H58
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      P'     4 O1'  O2'  O3'  O4'
CONECT      O1'    2 P'   C1'
CONECT      O2'    2 P'  HO2'
CONECT      O3'    2 P'   CA
CONECT      O4'    1 P'
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  O51  H2'
CONECT      C3'    4 C2'  O41  H3' H3'A
CONECT      O41    2 C3'  C41
CONECT      O42    1 C41
CONECT      C41    3 O41  O42  C42
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C4A  H49 H49A
CONECT      C4A    4 C49  C4B  H4A H4AA
CONECT      C4B    4 C4A  H4B H4BA H4BB
CONECT      O51    2 C2'  C51
CONECT      O52    1 C51
CONECT      C51    3 O51  O52  C52
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  H54 H54A H54B
CONECT      CA     4 O3'  CB   HA   HAA
CONECT      CB     4 CA   OA   CC   HB
CONECT      OA     2 CB   HOA
CONECT      CC     4 O13  CB   HC   HCA
xxCONECT     HO14    1 O14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
xxCONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HOA    1 OA
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      H57    1 C32
CONECT      H58    1 C33
END   
HET    CN6            108
HETNAM     CN6 (2R,5R,11S,14R)-2-(butanoyloxy)-5,8,11-trihydroxy-5,11-
HETNAM   2 CN6 dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-p
HETNAM   3 CN6 entaoxa-5,11-diphosphanonadec-1-yl undecanoate
FORMUL      CN6    C31 H58 O17 P2

RESIDUE   CNA     74
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA   H1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  H8
CONECT      C1B    4 O4B  C2B  N9A  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H11  H12
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H13
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   H14
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H15  H16
CONECT      C4D    4 C5D  C4'  C3D  H17
CONECT      C4'    4 C4D  C1D  H18  H19
CONECT      C3D    4 C4D  O3D  C2D  H20
CONECT      O3D    2 C3D  H21
CONECT      C2D    4 C3D  O2D  C1D  H22
CONECT      O2D    2 C2D  H23
CONECT      C1D    4 C4'  C2D  N1N  H24
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H25
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N  H26  H27
CONECT      C4N    3 C3N  C5N  H28
CONECT      C5N    3 C4N  C6N  H29
CONECT      C6N    3 N1N  C5N  H30
CONECT      H1     1 O1A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 O2B
CONECT      H9     1 C1B
CONECT      H10    1 C8A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C2A
xxCONECT      H14    1 O2N
CONECT      H15    1 C5D
CONECT      H16    1 C5D
CONECT      H17    1 C4D
CONECT      H18    1 C4'
CONECT      H19    1 C4'
CONECT      H20    1 C3D
CONECT      H21    1 O3D
CONECT      H22    1 C2D
CONECT      H23    1 O2D
CONECT      H24    1 C1D
CONECT      H25    1 C2N
CONECT      H26    1 N7N
CONECT      H27    1 N7N
CONECT      H28    1 C4N
CONECT      H29    1 C5N
CONECT      H30    1 C6N
END   
HET    CNA             74
HETNAM     CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      CNA    C22 H30 N7 O13 P2 1+

RESIDUE   CNB     22
CONECT      FE1    4 O13  O12  O1A  O1B
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE1  FE3
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      O2U    2 FE2  H2U
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
CONECT      H2U    1 O2U
END   
HET    CNB             22
HETNAM     CNB OXO-IRON CLUSTER 1
FORMUL      CNB    Fe3 H8 O11

RESIDUE   CNC    181
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      N1A    1 C1A
CONECT      C1A    2 CO   N1A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
END   
HET    CNC            181
HETNAM     CNC CO-CYANOCOBALAMIN
FORMUL      CNC    C63 H88 Co1 N14 O14 P1 1+

RESIDUE   CND     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C1N  H1D
CONECT      C1N    3 C1D  C2N  C6N
CONECT      C2N    3 C1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  N5N  H4N
CONECT      N5N    3 C4N  C6N  H5N
CONECT      C6N    3 C1N  N5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 N5N
CONECT      H6N    1 C6N
END   
HET    CND             71
HETNAM     CND 5-BETA-D-RIBOFURANOSYLNICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      CND    C21 H27 N7 O14 P2

RESIDUE   CNE     80
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  C20  O8
CONECT      C20    3 C25  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C24  C22  H23
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O7   O6
CONECT      O7     2 C28  C29
CONECT      O6     1 C28
CONECT      C29    4 O7  H291 H292 H293
CONECT      O8     2 C25  C30
CONECT      C30    4 O8   C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  N2   O5
CONECT      N2     3 C18  C14  HN2
CONECT      O5     1 C18
CONECT      C14    4 N2   C13  C15  H14
CONECT      C13    3 C14  O4   N1
CONECT      C15    4 C14  C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      O4     1 C13
CONECT      N1     3 C13  C10  HN1
CONECT      C10    4 N1   C9   C11  H10
CONECT      C9     3 C10  C8   O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     2 C12  HO2
CONECT      O3     1 C12
CONECT      C8     4 C9   S1   H81  H82
CONECT      O1     1 C9
CONECT      S1     2 C8   C7
CONECT      C7     4 S1   C6   H71  H72
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   F1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   CL1
CONECT      F1     1 C5
CONECT      CL1    1 C1
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    CNE             80
HETNAM     CNE (3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ET
HETNAM   2 CNE HOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-
HETNAM   3 CNE D-VALYL]AMINO}-4-OXOPENTANOIC ACID
FORMUL      CNE    C31 H36 Cl1 F1 N2 O8 S1

RESIDUE   CNF     24
CONECT      OU     3 FE1  FE2  FE3
CONECT      O3A    2 FE3  H3A
CONECT      O3B    2 FE3  H3B
CONECT      O3U    2 FE3  H3U
CONECT      O23    2 FE2  FE3
CONECT      O13    2 FE3  H13
CONECT      O12    2 FE1  FE2
CONECT      O1A    2 FE1  H1A
CONECT      O1B    2 FE1  H1B
CONECT      O1U    2 FE1  H1U
CONECT      O2A    2 FE2  H2A
CONECT      O2B    2 FE2  H2B
CONECT      H3A    1 O3A
CONECT      H3B    1 O3B
CONECT      H3U    1 O3U
CONECT      H13    1 O13
CONECT      H1A    1 O1A
CONECT      H1B    1 O1B
CONECT      H1U    1 O1U
CONECT      H2A    1 O2A
CONECT      H2B    1 O2B
END   
HET    CNF             24
HETNAM     CNF OXO-IRON CLUSTER 3
FORMUL      CNF    Fe3 H9 O12

RESIDUE   CNG     32
CONECT      C14    3 O32  C5   OXT
CONECT      O32    1 C14
CONECT      C5     4 C14  N21  H5   H5A
CONECT      N21    3 C5   C49 HN21
CONECT      C49    4 N21  C48  C42  H49
CONECT      C48    4 C49  C47  H48 H48A
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C45  H46 H46A
CONECT      C45    4 C46  C44  H45 H45A
CONECT      C44    4 C45  C43  H44 H44A
CONECT      C43    4 C44  C42  H43 H43A
CONECT      C42    4 C49  C43  H42 H42A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HN21    1 N21
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      OXT    2 C14  HXT
CONECT      HXT    1 OXT
END   
HET    CNG             32
HETNAM     CNG N-cyclooctylglycine
FORMUL      CNG    C10 H19 N1 O2

RESIDUE   CNH     13
CONECT      C1     4 C2   C3   C4   O6
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      C3     4 C1  HC31 HC32 HC33
CONECT      C4     2 C1   N5
CONECT      O6     2 C1   HO6
CONECT      N5     1 C4
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT      HO6    1 O6
END   
HET    CNH             13
HETSYN     CNH ACETONE CYANOHYDRIN
HETNAM     CNH 2-HYDROXY-2-METHYLPROPANENITRILE
FORMUL      CNH    C4 H7 N1 O1

RESIDUE   CNI     19
CONECT      C1     3 C2   O1   N1
CONECT      C2     3 C1   O2   N2
CONECT      C3     3 C4   C5   N1
CONECT      C4     3 C3   C6   N2
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C7   C
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     2 C2   C4
CONECT      N1     2 C1   C3
CONECT      C7     3 C5   C8   N3
CONECT      N3     3 C7   O3   O5
CONECT      O3     1 N3
CONECT      O5     1 N3
CONECT      C      2 C8   N17
CONECT      N17    1 C
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CNI             19
HETNAM     CNI 7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile
FORMUL      CNI    C9 H2 N4 O4

RESIDUE   CNL     29
CONECT      C1     4 C2   C6   C7   O
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   H71  H72  H73
CONECT      C8     4 C4   C9   C10  O
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      O      2 C1   C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CNL             29
HETSYN     CNL 1,8-CINEOLE
HETNAM     CNL 1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
FORMUL      CNL    C10 H18 O1

RESIDUE   CNM      9
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   HN1  HN2
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    CNM              9
HETNAM     CNM ACETAMIDE
FORMUL      CNM    C2 H5 N1 O1

RESIDUE   CNN      5
CONECT      N1     3 C   HN11 HN12
CONECT      C      2 N1   N2
CONECT      N2     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CNN              5
HETNAM     CNN CYANAMIDE
FORMUL      CNN    C1 H2 N2

RESIDUE   CNO     72
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C6   O7
CONECT      C5     4 C4  HC51 HC52 H53C
CONECT      C6     4 C4  HC61 HC62 HC63
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C11
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C13 H10C
CONECT      C11    3 C8   C12 H11C
CONECT      C12    3 C11  C13 H12C
CONECT      C13    3 C10  C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H17N
CONECT      C18    3 N17  C19  C20
CONECT      C19    3 C18  C23 H19C
CONECT      C20    3 C18  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C21  C23 H22C
CONECT      C23    3 C19  C22  N24
CONECT      N24    3 C23  C25 H24N
CONECT      C25    3 N24  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30 H29C
CONECT      C30    3 C29  C33 H30C
CONECT      C31    3 C28  C32 H31C
CONECT      C32    3 C31  C33 H32C
CONECT      C33    3 C30  C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C35  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 H40O
CONECT      HO2    1 O2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     H53C    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H12C    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H17N    1 N17
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT     H24N    1 N24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H29C    1 C29
CONECT     H30C    1 C30
CONECT     H31C    1 C31
CONECT     H32C    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H40O    1 O40
END   
HET    CNO             72
HETNAM     CNO 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETY
HETNAM   2 CNO LAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROP
HETNAM   3 CNO IONIC ACID
FORMUL      CNO    C30 H32 N2 O8

RESIDUE   CNP     46
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   C12  C3   O6
CONECT      C12    4 C2   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    CNP             46
HETNAM     CNP 2-PROPENYL-N-ACETYL-NEURAMIC ACID
FORMUL      CNP    C14 H23 N1 O8

RESIDUE   CNQ     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C4   C9
CONECT      C11    3 C5   N12  O13
CONECT      N12    3 C11 H121 H122
CONECT      O13    1 C11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18 CL24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT     CL24    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    CNQ             30
HETSYN     CNQ 2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
HETNAM     CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
FORMUL      CNQ    C15 H10 Cl1 N3 O1

RESIDUE   CNR     11
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   CL   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      CL     1 C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HO1B    1 O1B
END   
HET    CNR             11
HETSYN     CNR 2-MONOCHLOROPRAPANATE
HETNAM     CNR (2S)-2-CHLOROPROPANOIC ACID
FORMUL      CNR    C3 H5 Cl1 O2

RESIDUE   CNS     74
CONECT      C24    4 C23 H241 H242 H243
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  O2   H91  H92
CONECT      O2     2 C9   C8
CONECT      C8     3 O2   C7   O1
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      O1     1 C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   H51  H52
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    CNS             74
HETNAM     CNS HEXADECYL OCTANOATE
FORMUL      CNS    C24 H48 O2

RESIDUE   CNT     27
CONECT      N      3 CM   CA   H
CONECT      CM     4 N   HMC1 HMC2 HMC3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD2  CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CL   CZ
CONECT      CL     1 CE2
CONECT      CZ     3 CE2  OH   CD1
CONECT      OH     2 CZ   HH
CONECT      CD1    3 CZ   CE1  HD1
CONECT      CE1    3 CG   CD1  HE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
END   
HET    CNT             27
HETSYN     CNT N-METHYL-3-CHLORO-TYROSINE
HETNAM     CNT N-METHYL-META-CHLORO-TYROSINE
FORMUL      CNT    C10 H12 Cl1 N1 O3

RESIDUE   CNU     35
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C52
CONECT      C52    2 C5   N53
CONECT      N53    1 C52
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    CNU             35
HETSYN     CNU 5-cyano-UMP; 5-cyanouridine 5'-(dihydrogen phosphate)
HETNAM     CNU 5-CYANO-URIDINE-5'-MONOPHOSPHATE
FORMUL      CNU    C10 H12 N3 O9 P1

RESIDUE   CNV      9
CONECT      NAB    1 CAC
CONECT      CAC    2 NAB  CAD
CONECT      CAD    4 CAC  CAA  HAD  HXT
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HXT    1 CAD
END   
HET    CNV              9
HETNAM     CNV propanenitrile
FORMUL      CNV    C3 H5 N1

RESIDUE   CNW     35
CONECT      NAX    3 CBC HAX1 HAX2
CONECT      CBC    3 NAX  OAD  CBF
CONECT      OAD    1 CBC
CONECT      CBF    3 CBC  CAQ  CBG
CONECT      CAQ    3 CBF  CBH  HAQ
CONECT      CBG    3 CBF  OAE  OBB
CONECT      OAE    1 CBG
CONECT      OBB    2 CBG  CBI
CONECT      CBI    3 OBB  CAP  CBH
CONECT      CAP    3 CBI  CBE  HAP
CONECT      CBH    3 CAQ  CBI  CAN
CONECT      CAN    3 CBH  CAM  HAN
CONECT      CAM    3 CAN  CBE  HAM
CONECT      CBE    3 CAP  CAM  NBP
CONECT      NBP    3 CBE  CAS  CAR
CONECT      CAS    4 NBP  CAB HAS1 HAS2
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAR    4 NBP  CAA HAR1 HAR2
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT     HAX1    1 NAX
CONECT     HAX2    1 NAX
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    CNW             35
HETNAM     CNW 7-diethylamino-2-oxo-chromene-3-carboxamide
FORMUL      CNW    C14 H16 N2 O3

RESIDUE   CNX     21
CONECT      N1     1 C1
CONECT      C1     2 N1   C2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    CNX             21
HETSYN     CNX 1-cyanohexane
HETNAM     CNX heptanenitrile
FORMUL      CNX    C7 H13 N1

RESIDUE   CNY     85
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21  C53  H1
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H2
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H3
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H4
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H5
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 N21  C43 H531 H532
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H6
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H7
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 H21A  H22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H1     1 N21
CONECT      H31    1 C31
CONECT      H2     1 O31
CONECT      H41    1 C41
CONECT      H3     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H4     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H5     1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H6     1 O34
CONECT      H44    1 C44
CONECT      H7     1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H21A    1 N64
CONECT      H22    1 N64
END   
HET    CNY             85
HETSYN     CNY CYCLIC NEOMYCIN
HETNAM     CNY 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXA
HETNAM   2 CNY DECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZ
HETNAM   3 CNY ACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSID
HETNAM   4 CNY E
FORMUL      CNY    C23 H44 N6 O12

RESIDUE    CO      1
END   
HET    CO               1
HETNAM     CO  COBALT (II) ION
FORMUL      CO     Co1 2+

RESIDUE   CO1     73
CONECT      O24    2 C22  H24
CONECT      C22    4 O24  C18  C19  H22
CONECT      C18    4 C22  C14 H181 H182
CONECT      C14    3 C18  C9   C7
CONECT      C9     3 C14  C4   H9
CONECT      C4     4 C9   C1   H41  H42
CONECT      C1     4 C4   C3   C2   H1
CONECT      C3     4 C1   C8   C7   H3
CONECT      C8     4 C3   C11  H81  H82
CONECT      C11    4 C8   C5  H111 H112
CONECT      C5     4 C11  C12  C10  C2
CONECT      C12    4 C5  H121 H122 H123
CONECT      C10    4 C5   C13  C17  H10
CONECT      C13    4 C10  C6  H131 H132
CONECT      C6     4 C13  C2   H61  H62
CONECT      C2     4 C1   C5   C6   H2
CONECT      C17    4 C10  C21  C20  H17
CONECT      C21    4 C17 H211 H212 H213
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  C25 H231 H232
CONECT      C25    4 C23  O27  C26  H25
CONECT      O27    2 C25  C26
CONECT      C26    4 C25  O27  C28  C29
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    4 C26 H291 H292 H293
CONECT      C7     4 C14  C3   C16  C15
CONECT      C16    4 C7  H161 H162 H163
CONECT      C15    4 C7   C19 H151 H152
CONECT      C19    4 C22  C15 H191 H192
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H9     1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    CO1             73
HETSYN     CO1 24,25(S)-EPOXYCHOLESTEROL
HETNAM     CO1 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DI
HETNAM   2 CO1 METHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYD
HETNAM   3 CO1 RO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
FORMUL      CO1    C27 H44 O2

RESIDUE   CO2      3
CONECT      C      2 O1   O2
CONECT      O1     1 C
CONECT      O2     1 C
END   
HET    CO2              3
HETNAM     CO2 CARBON DIOXIDE
FORMUL      CO2    C1 O2

RESIDUE   CO3      4
CONECT      C      3 O1   O2   O3
CONECT      O1     1 C
CONECT      O2     1 C
CONECT      O3     1 C
END   
HET    CO3              4
HETNAM     CO3 CARBONATE ION
FORMUL      CO3    C1 O3 2-

RESIDUE   CO4     52
CONECT      N2'    3 C2D H2'1 H2'2
CONECT      C2D    3 N2'  N3'  N1'
CONECT      N3'    2 C2D  C4D
CONECT      C4D    3 N3'  N4'  C4A
CONECT      N4'    3 C4D H4'1 H4'2
CONECT      C4A    3 C4D  C5D  C8A
CONECT      C5D    3 C4A  C6D  C51
CONECT      C6D    3 C5D  C7'  C8'
CONECT      C7'    3 C6D  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 C4A  N8'  N1'
CONECT      N1'    2 C2D  C8A
CONECT      C8'    4 C6D  N9' H8'1 H8'2
CONECT      N9'    3 C8'  C1'  C9'
CONECT      C1'    3 N9'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O5'  C4'
CONECT      O5'    2 C5'  C5B
CONECT      C5B    4 O5' H5B1 H5B2 H5B3
CONECT      C4'    3 C5'  O4'  C3'
CONECT      O4'    2 C4'  C4B
CONECT      C4B    4 O4' H4B1 H4B2 H4B3
CONECT      C3'    3 C4'  O3'  C2'
CONECT      O3'    2 C3'  C3B
CONECT      C3B    4 O3' H3B1 H3B2 H3B3
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    4 N9' H9'1 H9'2 H9'3
CONECT      C51    4 C5D H511 H512 H513
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H6'    1 C6'
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      H2'    1 C2'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    CO4             52
HETNAM     CO4 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILI
HETNAM   2 CO4 NO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      CO4    C19 H24 N6 O3

RESIDUE   CO5     16
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT      O4     3 CO  HO41 HO42
CONECT      O5     3 CO  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    CO5             16
HETNAM     CO5 COBALT ION,5 WATERS COORDINATED
FORMUL      CO5    Co1 H10 O5 3+

RESIDUE   CO6     95
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      O1     1 C1
CONECT      C1     3 S1P  O1   C3
CONECT      C2     4 C3   H11  H12  H13
CONECT      C3     4 C1   C2   C4   H4
CONECT      C4     4 C3   H41  H42  H43
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H1     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C2
CONECT      H4     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    CO6             95
HETSYN     CO6 IB-CO6
HETNAM     CO6 ISOBUTYRYL-COENZYME A
FORMUL      CO6    C25 H42 N7 O17 P3 S1

RESIDUE   CO7     93
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1
CONECT      C2     3 C1   C3   HA2
CONECT      C3     3 C2   C4   HA3
CONECT      C4     4 C3   HA4 HA4A HA4B
CONECT      S1     2 C1   C5
CONECT      C5     4 S1   C6   HP1 HP1A
CONECT      C6     4 C5   N1   HP2 HP2A
CONECT      N1     3 C6   C7   H39
CONECT      C7     3 N1   O2   C8
CONECT      O2     1 C7
CONECT      C8     4 C7   C9   HP4 HP4A
CONECT      C9     4 C8   N2   HP5 HP5A
CONECT      N2     3 C9   C10  H40
CONECT      C10    3 N2   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  O4   C12  HP7
CONECT      O4     2 C11 HOP3
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12  HP8 HP8A HP8B
CONECT      C14    4 C12  HP9 HP9A HP9B
CONECT      C15    4 C12  O5   HPB HPBA
CONECT      O5     2 C15  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1  HO22
CONECT      O8     2 P1   P2
CONECT      P2     4 O8   O9   O10  O11
CONECT      O9     1 P2
CONECT      O10    2 P2  HO12
CONECT      O11    2 P2   C16
CONECT      C16    4 O11  C17  H5' H5'A
CONECT      C17    4 C16  C18  O17  H4'
CONECT      C18    4 C17  O12  C19  H3'
CONECT      O12    2 C18 HO3'
CONECT      C19    4 C18  O13  C20  H2'
CONECT      O13    2 C19  P3
CONECT      P3     4 O13  O14  O15  O16
CONECT      O14    2 P3  HO33
CONECT      O15    1 P3
CONECT      O16    2 P3  HO31
CONECT      O17    2 C17  C20
CONECT      C20    4 C19  O17  N3   H1'
CONECT      N3     3 C20  C21  C23
CONECT      C21    3 N3   N4   C24
CONECT      N4     2 C21  C22
CONECT      C22    3 N4   N6   H2
CONECT      C23    3 N3   N5   H8
CONECT      N5     2 C23  C24
CONECT      C24    3 C21  N5   C25
CONECT      C25    3 C24  N6   N7
CONECT      N6     2 C22  C25
CONECT      N7     3 C25  HN6 HN6A
CONECT      HA2    1 C2
CONECT      HA3    1 C3
CONECT      HA4    1 C4
CONECT     HA4A    1 C4
CONECT     HA4B    1 C4
CONECT      HP1    1 C5
CONECT     HP1A    1 C5
CONECT      HP2    1 C6
CONECT     HP2A    1 C6
CONECT      HP4    1 C8
CONECT     HP4A    1 C8
CONECT      HP5    1 C9
CONECT     HP5A    1 C9
CONECT      HP7    1 C11
CONECT     HOP3    1 O4
CONECT      HP8    1 C13
CONECT     HP8A    1 C13
CONECT     HP8B    1 C13
CONECT      HP9    1 C14
CONECT     HP9A    1 C14
CONECT     HP9B    1 C14
CONECT      HPB    1 C15
CONECT     HPBA    1 C15
xxCONECT     HO22    1 O7
xxCONECT     HO12    1 O10
CONECT      H5'    1 C16
CONECT     H5'A    1 C16
CONECT      H4'    1 C17
CONECT      H3'    1 C18
CONECT     HO3'    1 O12
CONECT      H2'    1 C19
xxCONECT     HO33    1 O14
xxCONECT     HO31    1 O16
CONECT      H1'    1 C20
CONECT      H2     1 C22
CONECT      H8     1 C23
CONECT      HN6    1 N7
CONECT     HN6A    1 N7
CONECT      H39    1 N1
CONECT      H40    1 N2
END   
HET    CO7             93
HETNAM     CO7 S-{(9R,13R,15S)-17-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9
HETNAM   2 CO7 -yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-9,
HETNAM   3 CO7 13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo
HETNAM   4 CO7 -12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl
HETNAM   5 CO7 }(2E)-but-2-enethioate
FORMUL      CO7    C25 H40 N7 O17 P3 S1

RESIDUE   CO8    107
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    CO8            107
HETNAM     CO8 OCTANOYL-COENZYME A
FORMUL      CO8    C29 H50 N7 O17 P3 S1

RESIDUE   CO9     57
CONECT      C1     4 C2  H11A  H12  H13
CONECT      N1     3 C2  HN11 HN12
CONECT      O1     1 C5
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     2 C3   C4
CONECT      O2     1 C10
CONECT      C3     3 C2   N2   O5
CONECT      N3     3 C5   C6   C9
CONECT      O3     2 C21  HO3
CONECT      C4     3 N2   C5   C22
CONECT      N4     3 C10  C11  HN4
CONECT      O4     1 C21
CONECT      C5     3 O1   N3   C4
CONECT      N5     3 C14  C15  HN5
CONECT      O5     2 C3   C22
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N3   C8   C10  H9
CONECT      C10    3 O2   N4   C9
CONECT      C11    4 N4   C12  C21  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 N5   C13  H14
CONECT      C15    3 N5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C15  C19
CONECT      C21    3 O3   O4   C11
CONECT      C22    3 C4   O5   H22
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
END   
HET    CO9             57
HETNAM     CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-P
HETNAM   2 CO9 ROLYL-L-TRYPTOPHAN
FORMUL      CO9    C22 H25 N5 O5

RESIDUE   COA     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COA             84
HETNAM     COA COENZYME A
FORMUL      COA    C21 H36 N7 O16 P3 S1

RESIDUE   COB    183
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    3 N24  C1   C18
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C1A    4 CO  H1A1 H1A2 H1A3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
END   
HET    COB            183
HETNAM     COB CO-METHYLCOBALAMIN
FORMUL      COB    C63 H91 Co1 N13 O14 P1 1+

RESIDUE   COC     43
CONECT      C1     4 O5   H2   H3   H4
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C10  C29  H9
CONECT      C10    4 C8   N12  C18  H11
CONECT      N12    3 C10  C14  C24
CONECT      C14    4 N12  H15  H16  H17
CONECT      C18    4 C10  C21  H19  H20
CONECT      C21    4 C18  C24  H22  H23
CONECT      C24    4 N12  C21  C26  H25
CONECT      C26    4 C24  C29  H27  H28
CONECT      C29    4 C8   C26  O1   H30
CONECT      O1     2 C29  C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C13
CONECT      C5     3 C4   C7   H6
CONECT      C7     3 C5   C9   H8
CONECT      C9     3 C7   C11  H10
CONECT      C11    3 C9   C13  H12
CONECT      C13    3 C4   C11  H14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H25    1 C24
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H30    1 C29
CONECT      H6     1 C5
CONECT      H8     1 C7
CONECT      H10    1 C9
CONECT      H12    1 C11
CONECT      H14    1 C13
END   
HET    COC             43
HETNAM     COC COCAINE
FORMUL      COC    C17 H21 N1 O4

RESIDUE   COD     79
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     2 C5   C9
CONECT      C9     3 N8   N10  HC9
CONECT      N10    3 C4   C9   C11
CONECT      C11    4 N10  C12  O17 HC11
CONECT      C12    4 C11  O13  C14 HC12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  O15  C16 HC14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  O17  C18 HC16
CONECT      O17    2 C11  C16
CONECT      C18    4 C16  O19 H181 H182
CONECT      O19    2 C18  P20
CONECT      P20    4 O19  O21  O22  O23
CONECT      O21    2 P20 HO21
CONECT      O22    1 P20
CONECT      O23    2 P20  P24
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 HO25
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34 HC32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S44 H431 H432
CONECT      S44    2 C43 HS44
CONECT      HC2    1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HO13    1 O13
CONECT     HC14    1 C14
CONECT     HO15    1 O15
CONECT     HC16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HO21    1 O21
xxCONECT     HO25    1 O25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HN41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HS44    1 S44
END   
HET    COD             79
HETNAM     COD DEPHOSPHO COENZYME A
FORMUL      COD    C21 H35 N7 O13 P2 S1

RESIDUE   COE     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   O8   H7
CONECT      O8     2 C7   C8A
CONECT      C8A    3 N1   C4A  O8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C10  C14
CONECT      C10    4 N10 H101 H102 H103
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    COE             54
HETNAM     COE FURO[2,3D]PYRIMIDINE ANTIFOLATE
FORMUL      COE    C20 H22 N6 O6

RESIDUE   COF     92
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1I
CONECT      C1I    4 S1P  C2I HI11 HI12
CONECT      C2I    3 C1I  O1I  C3I
CONECT      O1I    1 C2I
CONECT      C3I    4 C2I  F1I  F2I  F3I
CONECT      F1I    1 C3I
CONECT      F2I    1 C3I
CONECT      F3I    1 C3I
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HI11    1 C1I
CONECT     HI12    1 C1I
END   
HET    COF             92
HETNAM     COF TRIFLUOROACETONYL COENZYME A
FORMUL      COF    C24 H37 F3 N7 O17 P3 S1

RESIDUE   COG     46
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7B  N6'
CONECT      C7B    3 C6B  C8'  H7'
CONECT      C8A    3 C4A  N1'  C8'
CONECT      C21    4 O2' H211 H212 H213
CONECT      C7'    4 C1'  N6' H7'1 H7'2
CONECT      C61    4 N6' H611 H612 H613
CONECT      C1'    3 C7'  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C51    4 O5' H511 H512 H513
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      C8'    3 C7B  C8A  H8'
CONECT      O2'    2 C21  C2'
CONECT      O5'    2 C5'  C51
CONECT      N6'    3 C6B  C7'  C61
CONECT      H5'    1 C5B
CONECT      H7'    1 C7B
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H6'    1 C6'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H8'    1 C8'
END   
HET    COG             46
HETNAM     COG 2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COG QUINAZOLINE
FORMUL      COG    C18 H21 N5 O2

RESIDUE   COH     75
CONECT      CO     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 CO   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 CO   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 CO   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 CO   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    COH             75
HETNAM     COH PROTOPORPHYRIN IX CONTAINING CO
FORMUL      COH    C34 H32 Co1 N4 O4

RESIDUE   COI     19
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    COI             19
HETSYN     COI alpha-ketoisocaproic acid
HETNAM     COI 2-OXO-4-METHYLPENTANOIC ACID
FORMUL      COI    C6 H10 O3

RESIDUE   COJ    123
CONECT      O44    1 C43
CONECT      C13    4 C48  C14  C12  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50  H52
CONECT      C14    3 C13  C15  N23
CONECT      C43    3 O44  O45  C42
CONECT      O45    2 C43  H45
CONECT      C9     3 C10  N22  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C13  C11  C46  C47
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C18    4 C60  C19  C17  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  O62
CONECT      O63    2 C61  H63
CONECT      O62    1 C61
CONECT      C19    4 C18  N24  C1   H19
CONECT      O58    1 C57
CONECT      C15    3 C14  C16  C64
CONECT      O59    2 C57  H59
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C18  C16  C54  C55
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 O58  O59  C56
CONECT      C42    4 C43  C41 H421 H422
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C27  C2  H261 H262
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  H29
CONECT      C3     4 C30  C2   C4   H31
CONECT      C30    4 C3   C31 H301 H302
CONECT      C2     4 C25  C26  C3   C1
CONECT      C64    4 C15 H641 H642 H643
CONECT      N21    3 C1   C4   H21
CONECT      N22    2 C9   C6
CONECT      N23    2 C14  C11
CONECT      N24    2 C19  C16
CONECT      C1     4 C19  C2   N21  C20
CONECT      C20    4 C1  H201 H202 H203
CONECT      C31    4 C30  C32 H311 H312
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C38  C7  H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      C8     4 C9   C41  C7   H8
CONECT      C41    4 C42  C8  H411 H412
CONECT      C7     4 C36  C37  C8   C6
CONECT      C32    3 C31  O34  O33
CONECT      O34    2 C32  H34
CONECT      O33    1 C32
CONECT      C4     3 C3   N21  C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C7   C5
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H52    1 O52
CONECT      H45    1 O45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H63    1 O63
CONECT      H19    1 C19
CONECT      H59    1 O59
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 O29
CONECT      H31    1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT      H21    1 N21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H34    1 O34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    COJ            123
HETNAM     COJ HYDROGENOBYRINIC ACID
FORMUL      COJ    C45 H60 N4 O14

RESIDUE   COK     92
CONECT      N6A    3 C6A HN61 HN62
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  O4B  C2B  H1'
CONECT      O4B    2 C1B  C4B
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O8A  O9A  O7A
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O7A    2 P3B  HO7
CONECT      C4B    4 O4B  C3B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S49
CONECT      S49    2 S1P  C50
CONECT      C50    4 S49  C51 H501 H502
CONECT      C51    4 C50  O52 H511 H512
CONECT      O52    2 C51  H52
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C2A
CONECT      H8     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO9    1 O9A
xxCONECT      HO7    1 O7A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 O52
END   
HET    COK             92
HETSYN     COK S-(THIOETHYLHYDROXY)COENZYME A
HETNAM     COK [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 COK HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-
HETNAM   3 COK 4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPRO
HETNAM   4 COK PYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHA
HETNAM   5 COK TE
FORMUL      COK    C23 H40 N7 O17 P3 S2

RESIDUE   COL     27
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 S1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 O17
CONECT      H19    1 N19
CONECT      H22    1 O22
END   
HET    COL             27
HETNAM     COL 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-
HETNAM   2 COL 3-CARBOXYLIC ACID
FORMUL      COL    C10 H9 N1 O5 S2

RESIDUE   COM     13
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   S2   H21  H22
CONECT      S1     2 C1   HS1
CONECT      S2     4 C2   O1S  O2S  O3S
CONECT      O1S    1 S2
CONECT      O2S    1 S2
CONECT      O3S    2 S2  HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
CONECT     HOS3    1 O3S
END   
HET    COM             13
HETNAM     COM 1-THIOETHANESULFONIC ACID
FORMUL      COM    C2 H6 O3 S2

RESIDUE   CON     17
CONECT      CO     4 N1   N2   N3   N4
CONECT      N1     4 CO  HN11 HN12 HN13
CONECT      N2     4 CO  HN21 HN22 HN23
CONECT      N3     4 CO  HN31 HN32 HN33
CONECT      N4     4 CO  HN41 HN42 HN43
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    CON             17
HETNAM     CON COBALT TETRAAMMINE ION
FORMUL      CON    Co1 H12 N4 3+

RESIDUE   COO     93
CONECT      C13    4 C11  O1   C1   H13
CONECT      C11    4 C13  C14  C12  C15
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      O6A    2 C12  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H5A
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O2A  O1A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A  H1A
CONECT      O5X    2 P1A  C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H3X
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O9A  O7A  O8A
CONECT      O9A    1 P3X
CONECT      O7A    2 P3X  H7A
CONECT      O8A    2 P3X  H2
CONECT      C2X    4 C3X  O2X  C1X  H2X
CONECT      O2X    2 C2X  H1
CONECT      C1X    4 O4X  C2X  N9A  H1X
CONECT      N9A    3 C1X  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      O1     2 C13  HO1
CONECT      C1     3 C13  O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     4 C5   S1   H61  H62
CONECT      S1     2 C6   C7
CONECT      C7     3 S1   O4   C8
CONECT      O4     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C15    4 C11 H151 H152 H153
CONECT      HO1    1 O1
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT      H5A    1 O5A
xxCONECT      H1A    1 O1A
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2X    1 C2X
CONECT      H1     1 O2X
CONECT      H3X    1 C3X
xxCONECT      H7A    1 O7A
CONECT      H2     1 O8A
END   
HET    COO             93
HETNAM     COO CROTONYL COENZYME A
FORMUL      COO    C25 H40 N7 O17 P3 S1

RESIDUE   COP     69
CONECT      C3     3 N4   N3   N2
CONECT      C1     3 C10  N2   N1
CONECT      C10    3 C1   C5   N9
CONECT      C8     3 C7   C11  N9
CONECT      C7     3 C8   N6   H7
CONECT      C5     3 C10  N4   N6
CONECT      C11    4 C8   N12 H111 H112
CONECT      C13    3 C18  C14  N12
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C19
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C19    3 C16  N20  O19
CONECT      C21    4 C24  C27  N20  H21
CONECT      C24    3 C21  O24  O25
CONECT      C27    4 C21  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N30 H291 H292
CONECT      N4     2 C3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      N2     2 C3   C1
CONECT      N1     3 C1  HN11 HN12
CONECT      N9     2 C10  C8
CONECT      N6     2 C7   C5
CONECT      N12    3 C11  C13  HN2
CONECT      N20    3 C19  C21  HN0
CONECT      O19    1 C19
CONECT      O24    1 C24
CONECT      O25    2 C24  HO5
CONECT      N30    3 C29  C31  HN3
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C38  C34
CONECT      C38    3 C33  C37  C39
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  HO1
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N12
CONECT      HN0    1 N20
CONECT      HO5    1 O25
CONECT      HN3    1 N30
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      HO1    1 O41
END   
HET    COP             69
HETSYN     COP PT523
HETNAM     COP N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AM
HETNAM   2 COP INO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID
FORMUL      COP    C27 H27 N9 O6

RESIDUE   COQ     45
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' H9'1 H9'2
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    COQ             45
HETNAM     COQ 2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]
HETNAM   2 COQ PYRIDO[2,3-D]PYRIMIDINE
FORMUL      COQ    C17 H20 N6 O2

RESIDUE   COR     42
CONECT      C1     4 C2   C1A  H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     4 C4   C1B  H51  H52
CONECT      C1A    3 C1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1B    3 C5   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    COR             42
HETNAM     COR 2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPENTANE
FORMUL      COR    C17 H22 N2 O1

RESIDUE   COS     85
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  S'P
CONECT      S'P    2 S1P HS'P
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HS'P    1 S'P
END   
HET    COS             85
HETNAM     COS COENZYME A PERSULFIDE
FORMUL      COS    C21 H36 N7 O16 P3 S2

RESIDUE   COT    111
CONECT      C1T    4 CGT  C2T H1T1 H1T2
CONECT      CGT    3 C1T  C11  C14
CONECT      C11    3 CGT  C12  C13
CONECT      C12    3 C11  N11  C15
CONECT      C13    3 C11  C16  HE3
CONECT      C14    3 CGT  N11  HD1
CONECT      N11    3 C12  C14  HNE
CONECT      C15    3 C12  C17  HZ2
CONECT      C16    3 C13  C17  HZ3
CONECT      C17    3 C15  C16  HH2
CONECT      S      2 C6T  C1P
CONECT      C6T    4 S    C4T H6T1 H6T2
CONECT      C4T    3 C6T  O5T  N3T
CONECT      O5T    1 C4T
CONECT      N3T    3 C4T  C2T HN3T
CONECT      C2T    4 C1T  N3T H2T1 H2T2
CONECT      O11    2 PB   CGP
CONECT      PB     4 O11  O12  O13  O14
CONECT      O12    2 PB   HOB
CONECT      O13    1 PB
CONECT      O14    2 PB   PA
CONECT      O3B    2 C3B  PC
CONECT      PA     4 O14  O15  O16  O5B
CONECT      O15    1 PA
CONECT      O16    2 PA   HOA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B HC51 HC52
CONECT      C4B    4 C5B  C3B  O4B  HC4
CONECT      C3B    4 O3B  C4B  C2B  HC3
CONECT      O2B    2 C2B  HO2
CONECT      O4B    2 C4B  C1B
CONECT      PC     4 O3B  O17  O18  O19
CONECT      O17    2 PC  HOC1
CONECT      O18    2 PC  HOC2
CONECT      O19    1 PC
CONECT      C2B    4 C3B  O2B  C1B  HC2
CONECT      C1B    4 O4B  C2B  N9A  HC1
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HC8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A HCA2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3P    3 C4P  C2P  HN3
CONECT      C4P    3 N3P  O5P  C6P
CONECT      O5P    1 C4P
CONECT      C6P    4 C4P  C7P H6P1 H6P2
CONECT      C7P    4 C6P  N8P H7P1 H7P2
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  OAP  CBP
CONECT      OAP    1 C9P
CONECT      CBP    4 C9P  OCP  CDP H11P
CONECT      OCP    2 CBP HO12
CONECT      CDP    4 CBP  CGP  CEP  CFP
CONECT      CGP    4 O11  CDP H161 H162
CONECT      CEP    4 CDP H141 H142 H143
CONECT      CFP    4 CDP H151 H152 H153
CONECT      C2P    4 N3P  C1P H2P1 H2P2
CONECT      C1P    4 S    C2P H1P1 H1P2
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT      HE3    1 C13
CONECT      HD1    1 C14
CONECT      HNE    1 N11
CONECT      HZ2    1 C15
CONECT      HZ3    1 C16
CONECT      HH2    1 C17
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     HN3T    1 N3T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
xxCONECT      HOB    1 O12
xxCONECT      HOA    1 O16
CONECT     HC51    1 C5B
CONECT     HC52    1 C5B
CONECT      HC4    1 C4B
CONECT      HC3    1 C3B
CONECT      HO2    1 O2B
xxCONECT     HOC1    1 O17
xxCONECT     HOC2    1 O18
CONECT      HC2    1 C2B
CONECT      HC1    1 C1B
CONECT      HC8    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     HCA2    1 C2A
CONECT      HN3    1 N3P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      HN8    1 N8P
CONECT     H11P    1 CBP
CONECT     HO12    1 OCP
CONECT     H161    1 CGP
CONECT     H162    1 CGP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H151    1 CFP
CONECT     H152    1 CFP
CONECT     H153    1 CFP
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
END   
HET    COT            111
HETNAM     COT COA-S-ACETYL TRYPTAMINE
FORMUL      COT    C33 H48 N9 O17 P3 S1

RESIDUE   COU     17
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    COU             17
HETSYN     COU 2H-1-BENZOPYRAN-2-ONE
HETNAM     COU COUMARIN
FORMUL      COU    C9 H6 O2

RESIDUE   COV     76
CONECT      C1     4 C2   C10  O1   H1
CONECT      C20    4 C17  C21  C22  O21
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C25    4 C26  C27  C24  O25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C20  C13  C16  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      O3     2 C3   HO3
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C28    4 C23  O21  H28 H28A
CONECT      O1     2 C1   HO1
CONECT      O21    2 C20  C28
CONECT      O25    2 C25 HO25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HO1    1 O1
CONECT     HO25    1 O25
END   
HET    COV             76
HETNAM     COV (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2
HETNAM   2 COV -methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoa
HETNAM   3 COV ndrosta-5,7,10-triene-1,3-diol
FORMUL      COV    C28 H44 O4

RESIDUE   COW     98
CONECT      O31    1 P3
CONECT      P3     4 O31  O33  O32  O3'
CONECT      O33    2 P3  HO33
CONECT      O32    2 P3  HO32
CONECT      O3'    2 P3   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  N9   O4'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2  HO21
CONECT      O22    1 P2
CONECT      O7     2 P2   C8B
CONECT      C8B    4 O7   C8A  H8B H8BA
CONECT      C8A    4 C8B  C89  C88  C87
CONECT      C89    4 C8A  H89 H89A H89B
CONECT      C88    4 C8A  H88 H88A H88B
CONECT      C87    4 C8A  O83  C86  H87
CONECT      O83    2 C87 HO83
CONECT      C86    3 C87  O82  N82
CONECT      O82    1 C86
CONECT      N82    3 C86  C85 HN82
CONECT      C85    4 N82  C84  H85 H85A
CONECT      C84    4 C85  C83  H84 H84A
CONECT      C83    3 C84  O81  N81
CONECT      O81    1 C83
CONECT      N81    3 C83  C82 HN81
CONECT      C82    4 N81  C81  H82 H82A
CONECT      C81    4 C82  S    H81 H81A
CONECT      S      2 C81  C78
CONECT      C78    3 S    O79  C77
CONECT      O79    1 C78
CONECT      C77    3 C78  C72  C76
CONECT      C72    3 C77  N71  C73
CONECT      N71    3 C72 HN71 HN7A
CONECT      C76    3 C77  C75  H76
CONECT      C75    3 C76  C74  H75
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C72  C74  H73
xxCONECT     HO33    1 O33
xxCONECT     HO32    1 O32
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO11    1 O11
xxCONECT     HO21    1 O21
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT     H89B    1 C89
CONECT      H88    1 C88
CONECT     H88A    1 C88
CONECT     H88B    1 C88
CONECT      H87    1 C87
CONECT     HO83    1 O83
CONECT     HN82    1 N82
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT     HN81    1 N81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     HN71    1 N71
CONECT     HN7A    1 N71
CONECT      H76    1 C76
CONECT      H75    1 C75
CONECT      H74    1 C74
CONECT      H73    1 C73
END   
HET    COW             98
HETNAM     COW Anthraniloyl-coenzyme A
FORMUL      COW    C28 H41 N8 O17 P3 S1

RESIDUE   COX     36
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   O3
CONECT      C9     4 C8   H91  H92  H93
CONECT      O3     2 C8   N2
CONECT      N2     2 O3   C10
CONECT      C10    3 C7   N2   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    COX             36
HETSYN     COX VALDECOXIB
HETNAM     COX 4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
FORMUL      COX    C16 H14 N2 O3 S1

RESIDUE   COY    212
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     4 N22  C5   C7   H66
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 N23  C10  C12 H111
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    4 N24  C15  C17 H116
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18 H119
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     2 P   HOP5
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R HOR7
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R HOR8
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  C5M  C6B
CONECT      C5M    4 C5B HM51 HM52 HM53
CONECT      C6B    3 C5B  C6M  C7B
CONECT      C6M    4 C6B HM61 HM62 HM63
CONECT      C7B    3 C8B  C6B  H7B
CONECT      C71    4 C72  N9A H711 H712
CONECT      C72    4 C71  C73 H721 H722
CONECT      C73    4 C72  C74 H731 H732
CONECT      C74    4 C73  C75 H741 H742
CONECT      C75    4 CO   C74 H751 H752
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  C5A  N1A
CONECT      C5A    3 C6A  N7A  C4A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C71  C8A  C4A
CONECT      C4A    3 C5A  N9A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H66    1 C6
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H116    1 C16
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H119    1 C19
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
xxCONECT     HOP5    1 O5
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT     HOR7    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HOR8    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT     HM61    1 C6M
CONECT     HM62    1 C6M
CONECT     HM63    1 C6M
CONECT      H7B    1 C7B
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
END   
HET    COY            212
HETNAM     COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
FORMUL      COY    C72 H106 Co1 N18 O14 P1 1+

RESIDUE   COZ     84
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  HS1
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      HS1    1 S1P
END   
HET    COZ             84
HETNAM     COZ COENZYME A
FORMUL      COZ    C21 H36 N7 O16 P3 S1

RESIDUE    CP     12
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O    O4P
CONECT      O      1 C
CONECT      O4P    2 C    P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CP              12
HETNAM     CP  PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
FORMUL      CP     C1 H4 N1 O5 P1

RESIDUE   CP0     81
CONECT      N1     2 C13  C2
CONECT      N4     3 C3   C23  C5
CONECT      O1     1 C37
CONECT      O2     2 C10  C37
CONECT      O18    1 C23
CONECT      O19    2 C17  C21
CONECT      O22    1 C21
CONECT      O23    2 C20  H23
CONECT      C13    3 N1   C8   C12
CONECT      C10    3 O2   C9   C11
CONECT      C14    3 C3   C15  H14
CONECT      C6     3 C7   C2   C5
CONECT      C8     3 C13  C7   C9
CONECT      C7     3 C6   C8   C31
CONECT      C37    3 O1   O2   N2
CONECT      C3     3 N4   C14  C2
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C2     3 N1   C6   C3
CONECT      C16    3 C15  C23  C17
CONECT      C15    3 C14  C16  C20
CONECT      C23    3 N4   O18  C16
CONECT      C17    4 O19  C16 H171 H172
CONECT      C5     4 N4   C6   H51  H52
CONECT      C21    3 O19  O22  C20
CONECT      C28    4 C20  C33 H281 H282
CONECT      C20    4 O23  C15  C21  C28
CONECT      C31    4 C7   C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C28 H331 H332 H333
CONECT      N2     3 C37  C22  C26
CONECT      N3     3 C24  C29  C35
CONECT      C25    4 C24  C26 H251 H252
CONECT      C22    4 N2   C36 H221 H222
CONECT      C24    4 N3   C25  C36  H24
CONECT      C26    4 N2   C25 H261 H262
CONECT      C29    4 N3   C34 H291 H292
CONECT      C34    4 C29  C30 H341 H342
CONECT      C35    4 N3   C27 H351 H352
CONECT      C27    4 C35  C30 H271 H272
CONECT      C30    4 C34  C27 H301 H302
CONECT      C36    4 C22  C24 H11A H12A
CONECT      H23    1 O23
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H11A    1 C36
CONECT     H12A    1 C36
END   
HET    CP0             81
HETSYN     CP0 IRINOTECAN, CPT-11
HETNAM     CP0 (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAH
HETNAM   2 CP0 YDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL
HETNAM   3 CP0  1,4'-BIPIPERIDINE-1'-CARBOXYLATE
FORMUL      CP0    C33 H38 N4 O6

RESIDUE   CP1     37
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C1'  H1'
CONECT      C1'    4 N1' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CP1             37
HETNAM     CP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CP1    C11 H17 N5 O4

RESIDUE   CP2     11
CONECT      CL1    1 C2
CONECT      C2     4 CL1  C3  HC21 HC22
CONECT      C3     4 C2   C4   CL5 HC31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      CL5    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    CP2             11
HETNAM     CP2 1,2-DICHLORO-PROPANE
FORMUL      CP2    C3 H6 Cl2

RESIDUE   CP3     92
CONECT      O2R    2 C63  HOR
CONECT      C63    3 O2R  O1R  C62
CONECT      O1R    1 C63
CONECT      C62    4 C63  C61 H621 H622
CONECT      C61    4 C62  C18 H611 H612
CONECT      C18    3 C61  C19  C17
CONECT      C19    3 C18  N24  C20
CONECT      N24    3 C19  C16  HN4
CONECT      C20    4 C19  C1  H201 H202
CONECT      C1     3 C20  N21  C2
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17 H861 H862 H863
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  HN3
CONECT      C13    3 C14  C51  C12
CONECT      C51    4 C13  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O2M  O1M
CONECT      O2M    2 C53  HOM
CONECT      O1M    1 C53
CONECT      C12    3 C13  C81  C11
CONECT      C81    4 C12 H811 H812 H813
CONECT      C11    3 N23  C12  C10
CONECT      C10    4 C11  C6  H101 H102
CONECT      C6     3 C10  N22  C7
CONECT      N22    3 C6   C9   HN2
CONECT      C7     3 C6   C7A  C8
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C8     3 C7   C41  C9
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O28  O18
CONECT      O28    2 C43  HO8
CONECT      O18    1 C43
CONECT      C9     3 N22  C8   C5
CONECT      C5     4 C9   C4   H51  H52
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C1   C4   HN1
CONECT      C3     3 C4   C2   C31
CONECT      C2     3 C1   C3   C2A
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O13  O23
CONECT      O13    1 C33
CONECT      O23    2 C33  HO3
CONECT      HOR    1 O2R
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HN4    1 N24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N23
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      HOM    1 O2M
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N22
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HO8    1 O28
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N21
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HO3    1 O23
END   
HET    CP3             92
HETNAM     CP3 COPROPORPHYRIN III
FORMUL      CP3    C36 H44 N4 O8

RESIDUE   CP4     58
CONECT      C0     3 C1   C2   C3
CONECT      C1     3 C0   N4   C5
CONECT      C2     3 C0   C6   H2
CONECT      C3     3 C0   C7   H3
CONECT      N4     3 C1   C6   HN4
CONECT      C5     3 C1   C8   H5
CONECT      C6     3 C2   N4   C9
CONECT      C7     3 C3   C8  CL10
CONECT      C8     3 C5   C7   H8
CONECT      C9     3 C6   N11  O12
CONECT     CL10    1 C7
CONECT      N11    3 C9   C13  H11
CONECT      O12    1 C9
CONECT      C13    4 N11  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  O24
CONECT      C23    3 C22  N25  C26
CONECT      O24    1 C22
CONECT      N25    3 C23  C27  H25
CONECT      C26    3 C23  C28  H26
CONECT      C27    3 N25  C28  C29
CONECT      C28    3 C26  C27  C30
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31 CL33
CONECT     CL33    1 C32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    CP4             58
HETSYN     CP4 CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ET
HETSYN   2 CP4 HOXY)ETHANE
HETNAM     CP4 BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLEN
HETNAM   2 CP4 E GLYCOL
FORMUL      CP4    C24 H24 Cl2 N4 O4

RESIDUE   CP5     21
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   C9
CONECT      C8     3 C7   O1   H8
CONECT      C9     3 C7   O4   O5
CONECT      O1     2 C8   P1
CONECT      P1     3 O1   O2   O3
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     1 C9
CONECT      O5     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
END   
HET    CP5             21
HETNAM     CP5 (2Z)-3-{[OXIDO(OXO)PHOSPHINO]OXY}-2-PHENYLACRYLATE
FORMUL      CP5    C9 H6 O5 P1 1-

RESIDUE   CP6     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      CL1    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP6             30
HETSYN     CP6 PYRIMETHAMINE
HETNAM     CP6 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE
FORMUL      CP6    C12 H13 Cl1 N4

RESIDUE   CP7     30
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   N13
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    3 C3  H131 H132
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    CP7             30
HETNAM     CP7 6-ETHYL-5-PHENYLPYRIMIDINE-2,4-DIAMINE
FORMUL      CP7    C12 H14 N4

RESIDUE   CP8     46
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   S7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     4 C2   S7  H6C1 H6C2
CONECT      S7     4 N3   C6   O11  O12
CONECT      C8     4 N3  H8C1 H8C2 H8C3
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C5   C9   C13
CONECT      O11    1 S7
CONECT      O12    1 S7
CONECT      C13    4 C10  C14  O15  H13
CONECT      C14    4 C13  N16 H141 H142
CONECT      O15    2 C13  C17
CONECT      N16    3 C14  C18  C19
CONECT      C17    4 O15  C19 H171 H172
CONECT      C18    4 N16  C20 H181 H182
CONECT      C19    3 N16  C17  O21
CONECT      C20    3 C18  C22  C23
CONECT      O21    1 C19
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C20  C25  H23
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C24  C25  H26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    CP8             46
HETSYN     CP8 CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DI
HETSYN   2 CP8 HYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE
HETNAM     CP8 2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-
HETNAM   2 CP8 ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID
FORMUL      CP8    C19 H20 N2 O4 S1

RESIDUE   CP9     43
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   O27
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C14  C18  C21
CONECT      C18    3 N17  N19  C26
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  C25
CONECT      C21    3 N17  C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      C26    4 C18 H261 H262 H263
CONECT      O27    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    CP9             43
HETSYN     CP9 CP-94,707
HETNAM     CP9 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BE
HETNAM   2 CP9 NZOTHIAZOL-2-ONE
FORMUL      CP9    C21 H16 N4 O1 S1

RESIDUE   CPA     62
CONECT      P      4 O1P  O2P  O3D  O5B
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5D    2 C5X HO5C
CONECT      C5X    4 O5D  C4X H51C H52C
CONECT      C4X    4 C5X  O4D  C3X  H4D
CONECT      O4D    2 C4X  C1X
CONECT      C3X    4 C4X  O3D  C2X  H3D
CONECT      O3D    2 P    C3X
CONECT      C2X    4 C3X  C1X H21C H22C
CONECT      C1X    4 O4D  C2X  N1C  H1D
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  N3C  O2C
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  CC5  N4C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      O2C    1 CC2
CONECT      N4C    3 CC4 H41C H42C
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  C1B H21A H22A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
xxCONECT     HOP2    1 O2P
CONECT     HO5C    1 O5D
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4D    1 C4X
CONECT      H3D    1 C3X
CONECT     H21C    1 C2X
CONECT     H22C    1 C2X
CONECT      H1D    1 C1X
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT     H21A    1 C2B
CONECT     H22A    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
END   
HET    CPA             62
HETNAM     CPA 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
FORMUL      CPA    C19 H25 N8 O9 P1

RESIDUE   CPB     48
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C16  C12
CONECT      C16    4 N1   C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13  C8  H141
CONECT      C13    4 C14  C12  O3  H131
CONECT      C12    4 N1   C13 H121 H122
CONECT      C8     3 C14  C9   C7
CONECT      C9     3 C8   O1   C10
CONECT      O1     2 C9   C2
CONECT      C2     3 O1   C3   C21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   O4   C10
CONECT      O4     1 C4
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C8   C6   O7
CONECT      O7     2 C7   HO7
CONECT      C21    3 C2   C22  C26
CONECT      C22    3 C21  CL1  C23
CONECT      CL1    1 C22
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      O3     2 C13  HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H31    1 C3
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      HO7    1 O7
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      HO3    1 O3
END   
HET    CPB             48
HETSYN     CPB FLAVOPIRIDOL
HETNAM     CPB 2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL
HETNAM   2 CPB -PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
FORMUL      CPB    C21 H20 Cl1 N1 O5

RESIDUE   CPC     20
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    CB   CG1  C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CA   CB  HG13 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPC             20
HETNAM     CPC 2-METHYL-1-METHYLAMINO-CYCLOPROPANE CARBOXYLIC ACID
FORMUL      CPC    C6 H11 N1 O2

RESIDUE   CPD     84
CONECT      C1     4 C2   CL1  CL2  H1
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   O2   H41  H42
CONECT      C5     4 C3   C6   O5   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  N2
CONECT      C12    4 C13  P   H121 H122
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  N3
CONECT      C19    3 C20  N3   O8
CONECT      C20    4 C19  F1   F2   F3
CONECT      C21    3 N4   N5   O7
CONECT      C22    4 C23  N5  H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C25  N4  H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N6  H261 H262
CONECT      C27    4 N6  H271 H272 H273
CONECT      C28    4 N6  H281 H282 H283
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C11  O3   O4
CONECT      N3     3 C18  C19  HN3
CONECT      N4     3 C21  C24  P
CONECT      N5     3 C21  C22  HN5
CONECT      N6     3 C26  C27  C28
CONECT      O1     1 C2
CONECT      O2     2 C4   HO2
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT      O5     2 C5   P
CONECT      O6     1 P
CONECT      O7     1 C21
CONECT      O8     1 C19
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      F1     1 C20
CONECT      F2     1 C20
CONECT      F3     1 C20
CONECT      P      4 C12  N4   O5   O6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HO2    1 O2
END   
HET    CPD             84
HETNAM     CPD [1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-UREIDO]-[4-(2,2,2-T
HETNAM   2 CPD RIFLUORO-ACETYLAMINO)-BENZYL]PHOSPHINIC ACID-2-(2,2-DIH
HETNAM   3 CPD YDRO-ACETYLAMINO)-3-HYDROXY-1-(4-NITROPHENYL)-PROPYL ES
HETNAM   4 CPD TER
FORMUL      CPD    C28 H36 Cl2 F3 N6 O8 P1

RESIDUE   CPF     42
CONECT      O2     2 C3   HO2
CONECT      C3     3 O2   O1   C2
CONECT      O1     1 C3
CONECT      C2     3 C3   C1   C4
CONECT      C1     3 C2   N1   H1
CONECT      N1     3 C1   C10  C11
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   N2   C7
CONECT      N2     3 C8   C17  C14
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C15  HN3
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 N2   C15 H141 H142
CONECT      C7     3 C8   F1   C6
CONECT      F1     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C2   C5   O3
CONECT      O3     1 C4
CONECT      C11    4 N1   C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CPF             42
HETSYN     CPF ciprofloxacin
HETNAM     CPF 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYD
HETNAM   2 CPF ROQUINOLINE-3-CARBOXYLIC ACID
FORMUL      CPF    C17 H18 F1 N3 O3

RESIDUE   CPG     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOP2
CONECT      O3A    2 PA  HOP3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2A
xxCONECT     HOP3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    CPG             38
HETNAM     CPG GUANOSINE-5'-PHOSPHATE
FORMUL      CPG    C10 H14 N5 O8 P1

RESIDUE   CPH     54
CONECT      C1     3 O1   C2   C9A
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H4   H4A
CONECT      C5     3 C6   C5A  H5
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C8   CC7
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C9     3 O9   C8A  C9A
CONECT      O9     2 C9   HO9
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 C1'  CME
CONECT      C10    3 C4A  C5A  H10
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 C4   C10  C9A
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      C5A    3 C5   C10  C8A
CONECT      C8A    3 C8   C9   C5A
CONECT      C9A    3 C1   C9   C4A
CONECT      CC7    4 C7   HC7 HC7A HC7B
CONECT      O6     2 C6   HO6
CONECT      O2     2 C2   HO2
CONECT      CME    4 O1'  HME HMEA HMEB
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      HC7    1 CC7
CONECT     HC7A    1 CC7
CONECT     HC7B    1 CC7
CONECT      HO6    1 O6
CONECT      HO2    1 O2
CONECT      HME    1 CME
CONECT     HMEA    1 CME
CONECT     HMEB    1 CME
END   
HET    CPH             54
HETSYN     CPH None
HETNAM     CPH (1S)-5-deoxy-1-O-methyl-1-C-[(2R,3S)-3,5,7,10-tetrahydr
HETNAM   2 CPH oxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-D-
HETNAM   3 CPH xylulose
FORMUL      CPH    C21 H24 O9

RESIDUE   CPI     20
CONECT      N      3 CE   CA   H
CONECT      CE     4 N    CD   HE2  HE3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    CPI             20
HETNAM     CPI 6-CARBOXYPIPERIDINE
FORMUL      CPI    C6 H11 N1 O2

RESIDUE   CPJ     54
CONECT      O31    2 C29  H31
CONECT      C29    3 O31  O30  C26
CONECT      O30    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  H17
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12  H14
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      H31    1 O31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 N14
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO8    1 O8
END   
HET    CPJ             54
HETNAM     CPJ BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCA
HETNAM   2 CPJ RBAMOYL}-ETHANE
FORMUL      CPJ    C16 H24 N2 O12

RESIDUE   CPK     58
CONECT      O30    2 C29  H30
CONECT      C29    3 O30  O31  C26
CONECT      O31    1 C29
CONECT      C26    4 C29  O27  C32  O25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C23 H281 H282
CONECT      C32    4 C26 H321 H322 H323
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C28  C24  O22  H23
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  O21  N17
CONECT      O21    1 C20
CONECT      N17    3 C20  C16  C18
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N14 H191 H192
CONECT      N14    3 C15  C19  C12
CONECT      C12    3 N14  O13  O11
CONECT      O13    1 C12
CONECT      O11    2 C12  C3
CONECT      C3     4 O11  C2   C4   H3
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C6
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O1   O5   C10  C7
CONECT      C10    4 C6  H101 H102 H103
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      H30    1 O30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO9    1 O9
END   
HET    CPK             58
HETNAM     CPK BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCAR
HETNAM   2 CPK BONYL}-PIPERAZINE
FORMUL      CPK    C18 H26 N2 O12

RESIDUE   CPL    132
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    CPL            132
HETSYN     CPL PALMITOYL-LINOLEOYL PHOSPHATIDYLCHOLINE
HETNAM     CPL 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      CPL    C42 H80 N1 O8 P1

RESIDUE   CPM     32
CONECT      CA1    4 CA   S   HA11 HA12
CONECT      CA     4 CA1  C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      S      4 CA1  N1   N2   CM
CONECT      N1     2 S    HN1
CONECT      N2     2 S    HN2
CONECT      CM     4 S    HM1  HM2  HM3
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    CPM             32
HETNAM     CPM S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
FORMUL      CPM    C11 H16 N2 O2 S1

RESIDUE   CPN     35
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    CPN             35
HETNAM     CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
FORMUL      CPN    C10 H16 N5 O4 1+

RESIDUE   CPO    108
CONECT      C1     3 C2   O1   N3
CONECT      C2     4 C1   C3   N2   H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C5   C6   O2
CONECT      C6     3 N1   O3   C16
CONECT      O1     1 C1
CONECT      N2     3 C2   C7  HN21
CONECT      O2     2 N1   FE
CONECT      O3     2 C6   FE
CONECT      C7     3 N2   C8   O4
CONECT      C8     4 C7   C9   N3   H81
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N4  H111 H112
CONECT      O4     1 C7
CONECT      N3     3 C1   C8  HN31
CONECT      C12    4 C13 H121 H122 H123
CONECT      C13    3 C12  C14  C16
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O5  H151 H152
CONECT      O5     2 C15  H05
CONECT      C16    3 C6   C13 H161
CONECT      N4     3 C11  C17  O7
CONECT      C17    3 N4   C18  O8
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20  CJ'
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O6  H211 H212
CONECT      O6     2 C21  C23
CONECT      O7     2 FE   N4
CONECT      O8     2 FE   C17
CONECT      C23    3 O6   C24  O10
CONECT      C24    4 C23  C25  N6  H241
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N5  H271 H272
CONECT      N5     3 C27  C28  O11
CONECT      C28    3 N5   C29  O12
CONECT      C29    3 C28  C30 H292
CONECT      C30    3 C29  C31  C33
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  O9  H321 H322
CONECT      O9     2 C32  H09
CONECT      O10    1 C23
CONECT      O11    2 FE   N5
CONECT      O12    2 FE   C28
CONECT      C33    4 C30 H331 H332 H333
CONECT      N6     3 C24  C34 HN61
CONECT      C34    3 N6   O13  C35
CONECT      O13    1 C34
CONECT      C35    4 C34 H351 H352 H353
CONECT      CJ'    4 C19 H191 H192 H193
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN31    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H05    1 O5
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H09    1 O9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     HN61    1 N6
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H191    1 CJ'
CONECT     H192    1 CJ'
CONECT     H193    1 CJ'
END   
HET    CPO            108
HETNAM     CPO COPROGEN
FORMUL      CPO    C35 H53 Fe1 N6 O13

RESIDUE   CPP     20
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   C4'  H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1'    4 C2'  C3'  C4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C1'  C2' H3'1 H3'2
CONECT      C4'    4 C2   C1' H4'1 H4'2
CONECT      O1     1 C1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    CPP             20
HETNAM     CPP 2-CYCLOPROPYLMETHYLENEPROPANAL
FORMUL      CPP    C7 H12 O1

RESIDUE   CPQ    135
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C2   C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C57 H231 H232
CONECT      O2     2 C13  HO2
CONECT      O4     2 C4   HO4
CONECT      C57    3 C23  N59  O58
CONECT      N59    3 C57  C74  C68
CONECT      C74    4 N59  C75 H741 H742
CONECT      C75    4 C74  C76 H751 H752
CONECT      C76    4 C75  N77 H761 H762
CONECT      N77    3 C76  C78 H771
CONECT      C78    3 N77  C80  O79
CONECT      C80    4 C78  O86  C81 H801
CONECT      O86    2 C80 H861
CONECT      C81    4 C80  O87  C82 H811
CONECT      O87    2 C81 H871
CONECT      C82    4 C81  O88  C83 H821
CONECT      O88    2 C82 H881
CONECT      C83    4 C82  O89  C84 H831
CONECT      O89    2 C83 H891
CONECT      C84    4 C83  O85 H841 H842
CONECT      O85    2 C84 H851
CONECT      O79    1 C78
CONECT      C68    4 N59  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  N71 H701 H702
CONECT      N71    3 C70  C72 H711
CONECT      C72    3 N71  C90  O73
CONECT      C90    4 C72  O96  C91 H901
CONECT      O96    2 C90 H961
CONECT      C91    4 C90  O97  C92 H911
CONECT      O97    2 C91 H971
CONECT      C92    4 C91  O98  C93 H921
CONECT      O98    2 C92 H981
CONECT      C93    4 C92  O99  C94 H931
CONECT      O99    2 C93 H991
CONECT      C94    4 C93  O95 H941 H942
CONECT      O95    2 C94 H951
CONECT      O73    1 C72
CONECT      O58    1 C57
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H771    1 N77
CONECT     H801    1 C80
CONECT     H861    1 O86
CONECT     H811    1 C81
CONECT     H871    1 O87
CONECT     H821    1 C82
CONECT     H881    1 O88
CONECT     H831    1 C83
CONECT     H891    1 O89
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H851    1 O85
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 N71
CONECT     H901    1 C90
CONECT     H961    1 O96
CONECT     H911    1 C91
CONECT     H971    1 O97
CONECT     H921    1 C92
CONECT     H981    1 O98
CONECT     H931    1 C93
CONECT     H991    1 O99
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 O95
END   
HET    CPQ            135
HETSYN     CPQ DEOXY-BIGCHAP
HETNAM     CPQ N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE
FORMUL      CPQ    C42 H75 N3 O15

RESIDUE   CPR     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   CL   N1
CONECT      CL     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    CPR             36
HETNAM     CPR 6-CHLOROPURINE RIBOSIDE, 5'-MONOPHOSPHATE
FORMUL      CPR    C10 H13 Cl1 N4 O7 P1 1+

RESIDUE   CPS    100
CONECT      C1     4 C2   C12  H1   H1A
CONECT      C2     4 C1   C11  C15  C19
CONECT      C3     4 C4   C19  H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   C9   C10
CONECT      C6     4 C5   C7   C18  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C5   C8   C20  H9
CONECT      C10    4 C5   H10 H10A H10B
CONECT      C11    4 C2   H11 H11A H11B
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C2   C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  O3   H17
CONECT      C18    4 C6   C17  C19  H18
CONECT      C19    4 C2   C3   C18  H19
CONECT      C20    4 C9   C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  N1   O1
CONECT      C25    4 C26  N1   H25 H25A
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      C28    4 N2   H28 H28A H28B
CONECT      C29    4 N2   H29 H29A H29B
CONECT      C30    4 C31  N2   H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  S    H32 H32A
CONECT      N1     3 C24  C25  HN1
CONECT      N2     4 C27  C28  C29  C30
CONECT      O1     1 C24
CONECT      O2     2 C13  HO2
CONECT      O3     2 C17  HO3
CONECT      O4     2 C4   HO4
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O1S    1 S
CONECT      S      4 C32  O2S  O3S  O1S
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H272    1 C27
CONECT     H262    1 C26
END   
HET    CPS            100
HETSYN     CPS CHAPS
HETNAM     CPS 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONA
HETNAM   2 CPS TE
FORMUL      CPS    C32 H58 N2 O7 S1

RESIDUE   CPT     11
CONECT      PT1    4 N1   N2   CL2  CL1
CONECT      N1     4 PT1  H11  H12  H13
CONECT      N2     4 PT1  H21  H22  H23
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      CL2    1 PT1
CONECT      CL1    1 PT1
CONECT      H13    1 N1
CONECT      H23    1 N2
END   
HET    CPT             11
HETSYN     CPT diammine(dichloro)platinum
HETNAM     CPT Cisplatin
FORMUL      CPT    Cl2 H6 N2 Pt1

RESIDUE   CPU     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      N1     3 C9   C10  HN1
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 N1   C8   H92  H91
CONECT      C10    3 N1   O1   N2
CONECT      O1     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CPU             43
HETNAM     CPU N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
FORMUL      CPU    C16 H24 N2 O1

RESIDUE   CPV     48
CONECT      C      3 O    CA'  OXT
CONECT      N      3 CA   HN   H2
CONECT      O      1 C
CONECT      CA     4 N    CB   CH   H3
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CH     4 CA   OH   CB1  HH
CONECT      OH     2 CH   HOH
CONECT      CZ     4 CE1  CE2  HZ   HZA
CONECT      CA'    4 C    CB'  CB1  HA'
CONECT      CB'    4 CA'  CG1  CG2  H12
CONECT      CB1    4 CH   CA'  HB1 HB1A
CONECT      CD1    4 CG   CE1  HD1 HD1A
CONECT      CD2    4 CG   CE2  HD2 HD2A
CONECT      CE1    4 CZ   CD1  HE1 HE1A
CONECT      CE2    4 CZ   CD2  HE2 HE2A
CONECT      CG1    4 CB'  HG1 HG1A  H25
CONECT      CG2    4 CB'  HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      H3     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HH     1 CH
CONECT      HOH    1 OH
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HA'    1 CA'
CONECT      H12    1 CB'
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H25    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    CPV             48
HETSYN     CPV (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet
HETSYN   2 CPV hyl)hexanoic acid
HETNAM     CPV 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACI
HETNAM   2 CPV D
FORMUL      CPV    C15 H29 N1 O3

RESIDUE   CPW     30
CONECT      C1     4 N1   C9   H11  H12
CONECT      N1     3 C1   C2   C3
CONECT      C2     3 N1   N2   O1
CONECT      N2     3 C2   C5   HN2
CONECT      C3     3 N1   C4   C6
CONECT      O1     1 C2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 N2   C4   O2
CONECT      O2     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      C9     4 C1   C10  N3   H9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  HO3
CONECT      O4     1 C10
CONECT      N3     3 C9  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CPW             30
HETNAM     CPW (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[
HETNAM   2 CPW E]PYRIMIDIN-1-YL) PROIONIC ACID
FORMUL      CPW    C10 H13 N3 O4

RESIDUE   CPX     70
CONECT      O27    1 C26
CONECT      C17    4 C16  C12 H171 H172
CONECT      C16    4 C17  C12 H161 H162
CONECT      C12    4 C17  C16  C10  H12
CONECT      C26    3 O27  N4   N3
CONECT      N4     3 C26  C29  HN4
CONECT      C29    4 N4   C30  C28  H29
CONECT      C30    4 C29  C32 H301 H302
CONECT      C32    4 C30  C31 H321 H322
CONECT      C31    4 C32  C28 H311 H312
CONECT      C28    4 C29  C31 H281 H282
CONECT      N3     3 C26  C13  HN3
CONECT      C13    4 N3   C19  C14  H13
CONECT      C19    4 C13  C22  C18  H19
CONECT      C22    4 C19 H221 H222 H223
CONECT      C18    4 C19 H181 H182 H183
CONECT      C14    3 C13  O15  N2
CONECT      O15    1 C14
CONECT      N2     3 C14  C6   C7
CONECT      C6     4 N2   C8   C25  H6
CONECT      C8     4 C6   C9   N1   H8
CONECT      C9     4 C8   C7   H91  H92
CONECT      C7     4 N2   C9   H71  H72
CONECT      N1     3 C8   C10  HN1
CONECT      C10    3 C12  N1   O11
CONECT      O11    1 C10
CONECT      C25    4 C6   C24  C23  C20
CONECT      C24    3 C25  O5   H24
CONECT      O5     1 C24
CONECT      C23    4 C25  C21 H231 H232
CONECT      C21    4 C23  C20 H211 H212
CONECT      C20    4 C25  C21 H201 H202
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H12    1 C12
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    CPX             70
HETNAM     CPX N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO
HETNAM   2 CPX }-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDIN
HETNAM   3 CPX YL]CYCLOPROPANECARBOXAMIDE
FORMUL      CPX    C24 H38 N4 O4

RESIDUE   CPY     43
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2 HCZ1 HCZ2
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   N1   HM1  HM2
CONECT      N1     3 CM   C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HCZ1    1 CZ
CONECT     HCZ2    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    CPY             43
HETNAM     CPY 1-(3-AMINO-4-CYCLOHEXYL-2-HYDROXYBUTYL)PYRIDIN-2(1H)-ON
HETNAM   2 CPY E
FORMUL      CPY    C15 H24 N2 O2

RESIDUE   CPZ     19
CONECT      C11    3 C10  C6   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   CL
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C4
CONECT      C4     3 C6   C2   N3
CONECT      C2     3 C4   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 N1   N3   H5
CONECT      N3     3 C4   C5   HN3
CONECT      CL     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    CPZ             19
HETNAM     CPZ 4-(4-CHLOROPHENYL)IMIDAZOLE
FORMUL      CPZ    C9 H7 Cl1 N2

RESIDUE   CQ0     50
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAQ
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAR
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAC  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  NAJ  NAM
CONECT      NAJ    3 CAI  CAK  CAO
CONECT      CAK    3 NAJ  CAL  HAK
CONECT      CAL    3 CAG  CAK  HAL
CONECT      NAM    2 CAI  NAN
CONECT      NAN    2 NAM  CAO
CONECT      CAO    3 NAJ  NAN  CAP
CONECT      CAP    4 CAO  CAX  CAY  CAZ
CONECT      CAQ    4 CAB  HAQ HAQA HAQB
CONECT      CAR    3 CAE  NAS  OAW
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    4 NAS  CAU  CAV  HAT
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAT  CAU  HAV HAVA
CONECT      OAW    1 CAR
CONECT      CAX    4 CAP  HAX HAXA HAXB
CONECT      CAY    4 CAP  HAY HAYA HAYB
CONECT      CAZ    4 CAP  HAZ HAZA HAZB
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HNAS    1 NAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    CQ0             50
HETNAM     CQ0 3-(3-tert-butyl[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cy
HETNAM   2 CQ0 clopropyl-4-methylbenzamide
FORMUL      CQ0    C21 H24 N4 O1

RESIDUE   CQ1     41
CONECT      NY     1 NX
CONECT      NX     2 NY   NW
CONECT      NW     2 NX   CZ
CONECT      CZ     3 NW   CE1  CE2
CONECT      CE1    3 CZ   CD1  H2
CONECT      CD1    3 CE1  CG2  H3
CONECT      CE2    3 CZ   CD2  H4
CONECT      CD2    3 CE2  CG2  H5
CONECT      CG2    3 CD1  CD2  CB2
CONECT      CB2    3 CG2  CA2  H7
CONECT      CA2    3 CB2  N2   C2
CONECT      N2     2 CA2  C1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  C1
CONECT      CA3    4 N3   C3   H8   H9
CONECT      C3     3 CA3  O3   O1
CONECT      O3     2 C3   H12
CONECT      C1     3 N2   N3   CA1
CONECT      CA1    4 C1   N1   CB1  H14
CONECT      N1     3 CA1  H15  H16
CONECT      CB1    4 CA1  CG1  OG1  H18
CONECT      CG1    4 CB1  H19  H20  H21
CONECT      OG1    2 CB1  H22
CONECT      H2     1 CE1
CONECT      H3     1 CD1
CONECT      H4     1 CE2
CONECT      H5     1 CD2
CONECT      H7     1 CB2
CONECT      H8     1 CA3
CONECT      H9     1 CA3
CONECT      O1     1 C3
CONECT      H12    1 O3
CONECT      H14    1 CA1
CONECT      H15    1 N1
CONECT      H16    1 N1
CONECT      H18    1 CB1
CONECT      H19    1 CG1
CONECT      H20    1 CG1
CONECT      H21    1 CG1
CONECT      H22    1 OG1
END   
HET    CQ1             41
HETSYN     CQ1 PEPTIDE DERIVED CHROMOPHORE
HETNAM     CQ1 [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidoben
HETNAM   2 CQ1 zylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic aci
HETNAM   3 CQ1 d
FORMUL      CQ1    C15 H16 N6 O4

RESIDUE   CQ2     41
CONECT      CG1    4 CB1  H1   H2   H3
CONECT      CB1    4 CG1  OG1  CA1  H4
CONECT      OG1    2 CB1  H5
CONECT      CA1    4 CB1  N1   C1   H6
CONECT      N1     3 CA1  H7   H8
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   CA3  C2
CONECT      CA3    4 N3   C3   H13  H14
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CB2    3 CA2  CG2  H20
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CD2    3 CG2  CE2  H21
CONECT      CE2    3 CD2  CZ   H22
CONECT      CZ     3 CE2  NH   CE1
CONECT      NH     3 CZ   H23  H24
CONECT      CE1    3 CZ   CD1  H25
CONECT      CD1    3 CG2  CE1  H26
CONECT      H1     1 CG1
CONECT      H2     1 CG1
CONECT      H3     1 CG1
CONECT      H4     1 CB1
CONECT      H5     1 OG1
CONECT      H6     1 CA1
CONECT      H7     1 N1
CONECT      H8     1 N1
CONECT      H13    1 CA3
CONECT      H14    1 CA3
CONECT      O1     2 C3   H9
CONECT      H20    1 CB2
CONECT      H21    1 CD2
CONECT      H22    1 CE2
CONECT      H23    1 NH
CONECT      H24    1 NH
CONECT      H25    1 CE1
CONECT      H26    1 CD1
CONECT      H9     1 O1
END   
HET    CQ2             41
HETSYN     CQ2  PEPTIDE DERIVED CHROMOPHORE 
HETNAM     CQ2 {(4Z)-4-(4-aminobenzylidene)-2-[(1R,2R)-1-amino-2-hydro
HETNAM   2 CQ2 xypropyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic aci
HETNAM   3 CQ2 d
FORMUL      CQ2    C15 H18 N4 O4

RESIDUE   CQA     47
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   N2
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N1   H9
CONECT      N1     2 C5   C9
CONECT      CL     1 C1
CONECT      N2     3 C7   C10  HN2
CONECT      C10    3 N2   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      O      2 C13  HO
CONECT      C16    4 C14  N3  H161 H162
CONECT      N3     3 C16  C17  C19
CONECT      C17    4 N3   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      HO     1 O
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CQA             47
HETSYN     CQA AMODIAQUINE, FLAVOQUINE
HETNAM     CQA 4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHY
HETNAM   2 CQA L]PHENOL
FORMUL      CQA    C20 H22 Cl1 N3 O1

RESIDUE   CQL     18
CONECT      OAA    2 CAJ HOAA
CONECT     CLAB    1 CAI
CONECT      IAC    1 CAK
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  NAH  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAI  CAK  HAG
CONECT      NAH    2 CAE  CAM
CONECT      CAI    3CLAB  CAG  CAL
CONECT      CAJ    3 OAA  CAK  CAM
CONECT      CAK    3 IAC  CAG  CAJ
CONECT      CAL    3 CAF  CAI  CAM
CONECT      CAM    3 NAH  CAJ  CAL
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    CQL             18
HETSYN     CQL Clioquinol
HETNAM     CQL 5-chloro-7-iodoquinolin-8-ol
FORMUL      CQL    C9 H5 Cl1 I1 N1 O1

RESIDUE   CQP     51
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C29
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C10  C31  H8
CONECT      C10    4 C8   N10 H101 H102
CONECT      N10    3 C10  C13  H10
CONECT      C13    4 N10  C14  C31  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      C29    3 C5   C30  H29
CONECT      C31    4 C8   C13 H311 H312
CONECT      C30    3 C2   C29  H30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H30    1 C30
END   
HET    CQP             51
HETNAM     CQP (4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANE
HETNAM   2 CQP SULFONYL)ISOQUINOLINE
FORMUL      CQP    C21 H22 Cl1 N3 O3 S1

RESIDUE   CQQ     66
CONECT      C01    3 N02  C06  H1
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  H2
CONECT      C04    3 C03  C05  H3
CONECT      C05    3 C04  C06  H4
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N08  C09
CONECT      N08    2 C07  C12
CONECT      C09    3 C07  C10  H5
CONECT      C10    3 C09  N11  H6
CONECT      N11    2 C10  C12
CONECT      C12    3 N08  N11  N13
CONECT      N13    3 C12  C14  H7
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C14  C19  H8
CONECT      C16    3 C14  C17  H9
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C15  C18  N20
CONECT      N20    3 C19  C21  H12
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C26
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C28  H14
CONECT      C26    3 C23  C27  H15
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C25  C27  N29
CONECT      N29    3 C28  C30  H17
CONECT      C30    3 N29  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  C33  H18  H19
CONECT      C33    4 C32  C34  H20  H30
CONECT      C34    4 C33  N35  H21  H22
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 N35  H24  H25  H26
CONECT      C37    4 N35  H27  H28  H29
CONECT      H1     1 C01
CONECT      H2     1 C03
CONECT      H3     1 C04
CONECT      H4     1 C05
CONECT      H5     1 C09
CONECT      H6     1 C10
CONECT      H7     1 N13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 N20
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
CONECT      H17    1 N29
CONECT      H18    1 C32
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C36
CONECT      H27    1 C37
CONECT      H28    1 C37
CONECT      H29    1 C37
CONECT      H30    1 C33
END   
HET    CQQ             66
HETNAM     CQQ 4-{[4-(dimethylamino)butanoyl]amino}-N-(3-{[4-(pyridin-
HETNAM   2 CQQ 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
FORMUL      CQQ    C28 H29 N7 O2

RESIDUE   CQR     33
CONECT      N      3 CA1  HN1  HN2
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    CQR             33
HETSYN     CQR CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CQR [(4Z)-2-(AMINOMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,
HETNAM   2 CQR 5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CQR    C13 H13 N3 O4

RESIDUE   CQU     35
CONECT      N3     3 C7   C1   HN3
CONECT      C7     3 N3   C13  C12
CONECT      C6     3 C2   C11  H6
CONECT      C13    3 C7   C16  H13
CONECT      C21    3 C22  N18  N20
CONECT      C8     3 N10  N4   H8
CONECT      C16    3 C13  C19  H16
CONECT      C19    3 C16  C15  H19
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N18    3 C21  C14 HN18
CONECT      N20    2 C21  N17
CONECT      N17    2 N20  C14
CONECT      C14    3 N18  N17  C12
CONECT      C12    3 C7   C14  C15
CONECT      C15    3 C19  C12  H15
CONECT      C1     3 N3   C2   N4
CONECT      C2     3 C6   C1   C5
CONECT      C5     3 C2   N9   N10
CONECT      N9     3 C5   C11  HN9
CONECT      C11    3 C6   N9   H11
CONECT      N10    2 C8   C5
CONECT      N4     2 C8   C1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN18    1 N18
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H11    1 C11
END   
HET    CQU             35
HETNAM     CQU N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo
HETNAM   2 CQU [2,3-d]pyrimidin-4-amine
FORMUL      CQU    C15 H13 N7

RESIDUE   CQW     30
CONECT      C7     3 C13  N5   N8
CONECT      C9     3 N8   N11  H9
CONECT      C13    3 C7   C2   C12
CONECT      C21    3 C18  C27  N22
CONECT      N5     3 C7   C3   HN5
CONECT      C18    4 C21  C15  H18 H18A
CONECT      CL1    1 C2
CONECT      C2     3 C13  CL1  C3
CONECT      C3     3 N5   C2   H3
CONECT      N8     2 C7   C9
CONECT      C12    3 C13  N11  N14
CONECT      N11    2 C9   C12
CONECT      N14    3 C12  C28  C15
CONECT      C28    4 N14  C27  H28 H28A
CONECT      C27    3 C21  C28  N26
CONECT      N26    2 C27  C24
CONECT      C24    3 N26  N22  H24
CONECT      N22    3 C21  C24 HN22
CONECT      C15    4 C18  N14  H15 H15A
CONECT      H9     1 C9
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H3     1 C3
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H24    1 C24
CONECT     HN22    1 N22
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    CQW             30
HETNAM     CQW 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-te
HETNAM   2 CQW trahydro-1H-imidazo[4,5-c]pyridine
FORMUL      CQW    C12 H11 Cl1 N6

RESIDUE    CR      1
END   
HET    CR               1
HETNAM     CR  CHROMIUM ION
FORMUL      CR     Cr1 3+

RESIDUE   CR0     40
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C1     4 CA1  N2   N3   OE1
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   H3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      OE1    2 C1   HE1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H3     1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE1    1 OE1
END   
HET    CR0             40
HETSYN     CR0 1-(2-ETHANONE)-2-HYDROXY-2-(1-AMINO-2-METHYL-2-ETHANOL)
HETSYN   2 CR0 -4-(2-DIMETHYL)ETHANE-IMIDAZOLINE-5-ONE; CHROMOPHORE (T
HETSYN   3 CR0 HR-LEU-GLY)
HETNAM     CR0 [2-(1-AMINO-2-HYDROXYPROPYL)-2-HYDROXY-4-ISOBUTYL-5-OXO
HETNAM   2 CR0 -2,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETALDEHYDE
FORMUL      CR0    C12 H21 N3 O4

RESIDUE   CR1     31
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   H11
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR1             31
HETNAM     CR1 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCOPYRANOSE
FORMUL      CR1    C8 H15 N1 O7

RESIDUE   CR2     33
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    CR2             33
HETSYN     CR2 CHROMOPHORE (GLY-TYR-GLY)
HETNAM     CR2 {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-
HETNAM   2 CR2 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      CR2    C13 H13 N3 O4

RESIDUE   CR3     46
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   CN4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8  HCN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C2B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      C1B    4 C2B  C5B  H1A  H1B
CONECT      C2B    4 O5'  C1B  C3B  H2A
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C1B  C4B  H5A  H5B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HCN4    1 CN4
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1A    1 C1B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
END   
HET    CR3             46
HETSYN     CR3 CRA_10433
HETNAM     CR3 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTY
HETNAM   2 CR3 LOXY)BENZENOLATE
FORMUL      CR3    C20 H21 N3 O2

RESIDUE   CR4     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6' HC5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC5'    1 C5'
END   
HET    CR4             31
HETSYN     CR4 CRA_1144
HETNAM     CR4 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENO
HETNAM   2 CR4 LATE
FORMUL      CR4    C14 H12 N4 O1

RESIDUE   CR5     24
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    C1  HA11 HA12
CONECT      C1     4 CA1  N2   N3   O4
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   HO2
CONECT      CA2    3 N2   C2   O5
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O3   OXT
CONECT      O3     1 C
CONECT      O4     2 C1   HO4
CONECT      O5     1 CA2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    CR5             24
HETNAM     CR5 (2R)-2-(AMINOMETHYL)-2,4-DIHYDROXY-5-OXO-3-(2-OXOETHYL)
HETNAM   2 CR5 -2,5-DIHYDRO-1H-IMIDAZOL-3-IUM
FORMUL      CR5    C6 H10 N3 O5 1+

RESIDUE   CR6     34
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CR6             34
HETNAM     CR6 1-DEOXY-1-ACETYLAMINO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAM
HETNAM   2 CR6 IDE
FORMUL      CR6    C9 H16 N2 O7

RESIDUE   CR7     47
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD  HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O1
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CD     4 CG1  CE  HD1A HD2A
CONECT      CE     4 CD   NZ  HE1A HE2A
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      O1     2 C3   HO1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HO1    1 O1
END   
HET    CR7             47
HETSYN     CR7 CHROMOPHORE (LYS-TYR-GLY)
HETNAM     CR7 [(4Z)-2-[(1S)-1,5-DIAMINOPENTYL]-4-(4-HYDROXYBENZYLIDEN
HETNAM   2 CR7 E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      CR7    C17 H22 N4 O4

RESIDUE   CR8     42
CONECT      C1     3 C2   C4   O3
CONECT      C2     3 C1   C6   H2
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C12  N15
CONECT      C10    3 N11  N22  H10
CONECT      O3     1 C1
CONECT      N11    2 C10  C23
CONECT      C12    3 C9   N13  O25
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  N15  C16
CONECT      N15    2 C9   C14
CONECT      C20    4 C21  C16 H201 H202
CONECT      C21    3 C20  N22  C23
CONECT      N22    3 C10  C21  H22
CONECT      C23    3 N11  C21  H23
CONECT      O25    1 C12
CONECT      N      3 C16  H1   H2A
CONECT      C16    4 C14  C20  N    H16
CONECT      C      3 C17  OXT  O19
CONECT      C17    4 N13  C   H171 H172
CONECT      OXT    2 C    HXT
CONECT      O19    1 C
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H1     1 N
CONECT      H2A    1 N
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HXT    1 OXT
END   
HET    CR8             42
HETSYN     CR8 CHROMOPHORE (HIS-TYR-GLY)
HETNAM     CR8 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)
HETNAM   2 CR8 -4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDA
HETNAM   3 CR8 ZOL-5-OLATE
FORMUL      CR8    C17 H16 N5 O4 1-

RESIDUE   CR9     51
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  HH11 HH12
CONECT      N2     3 C7  HH21 HH22
CONECT      N3     3 C4   C8   HN3
CONECT      N4     2 C5   C8
CONECT      C8     3 N3   N4   C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    1 C6'
CONECT      O5'    2 C5'  C6B
CONECT      C1B    4 C2B  C6B  C1A  H1B
CONECT      C2B    4 C1B  C3B  H2A  H2B
CONECT      C3B    4 C2B  C4B  H3A  H3B
CONECT      C4B    4 C3B  C5B  H4A  H4B
CONECT      C5B    4 C4B  C6B  H5A  H5B
CONECT      C6B    4 O5'  C1B  C5B  H6B
CONECT      C1A    4 C1B H1AA H1AB H1AC
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      HN3    1 N3
CONECT     HC2'    1 C2'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT      H1B    1 C1B
CONECT      H2A    1 C2B
CONECT      H2B    1 C2B
CONECT      H3A    1 C3B
CONECT      H3B    1 C3B
CONECT      H4A    1 C4B
CONECT      H4B    1 C4B
CONECT      H5A    1 C5B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT     H1AC    1 C1A
END   
HET    CR9             51
HETSYN     CR9 CRA_11092
HETNAM     CR9 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-Y
HETNAM   2 CR9 L}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE
FORMUL      CR9    C21 H23 F1 N4 O2

RESIDUE   CRA     35
CONECT      N1     3 C9  H1N1 H2N1
CONECT      C2     4 O2   C1   C3   H21
CONECT      O2     2 C2  H1O2
CONECT      C4     4 C5   C3   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1     4 C2   O5   N2   C9
CONECT      C3     4 C2   C4   O3   H31
CONECT      O3     2 C3  H1O3
CONECT      O4     2 C4  H1O4
CONECT      O5     2 C5   C1
CONECT      N2     3 C1   C7  H1N2
CONECT      O6     2 C6  H1O6
CONECT      C7     3 N2   O7   O8
CONECT      O7     1 C7
CONECT      C8     4 O8   H81  H82  H83
CONECT      O8     2 C7   C8
CONECT      C9     3 N1   C1   O9
CONECT      O9     1 C9
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H21    1 C2
CONECT     H1O2    1 O2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT     H1O3    1 O3
CONECT     H1O4    1 O4
CONECT     H1N2    1 N2
CONECT     H1O6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    CRA             35
HETNAM     CRA 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANO
HETNAM   2 CRA SONAMIDE
FORMUL      CRA    C9 H16 N2 O8

RESIDUE   CRB     32
CONECT      C1     3 O11  O12  C2
CONECT      O11    2 C1   HOB
CONECT      O12    1 C1
CONECT      C2     4 C1   O2   C3   C8
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   P1   H71  H72
CONECT      C8     4 C2   C6   H81  H82
CONECT      P1     4 C7   O91  O92  O93
CONECT      O91    1 P1
CONECT      O92    2 P1  HOP2
CONECT      O93    2 P1  HOP3
CONECT      HOB    1 O11
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O92
xxCONECT     HOP3    1 O93
END   
HET    CRB             32
HETSYN     CRB CARBAPHOSPHONATE
HETNAM     CRB [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,
HETNAM   2 CRB 3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
FORMUL      CRB    C8 H15 O8 P1

RESIDUE   CRC     32
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    CRC             32
HETNAM     CRC CAPRIC ACID
FORMUL      CRC    C10 H20 O2

RESIDUE   CRD     11
CONECT      CC1    4 CC2 HC11 HC12 HC13
CONECT      CC2    3 CC1  CC3  HC2
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  OC1  HC4
CONECT      OC1    1 CC4
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT     HC13    1 CC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
END   
HET    CRD             11
HETSYN     CRD CROTONALDEHYDE
HETNAM     CRD (2E)-BUT-2-ENAL
FORMUL      CRD    C4 H6 O1

RESIDUE   CRE     39
CONECT      C1     4 C2   C12  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   C6   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    CRE             39
HETSYN     CRE 8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
HETNAM     CRE GERMACRENE A
FORMUL      CRE    C15 H24

RESIDUE   CRF     43
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HOG
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  NE1  HD1
CONECT      CD2    3 CG2  CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HOG    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      OXT    2 C3   HXT
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    CRF             43
HETNAM     CRF [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-indol-3
HETNAM   2 CRF -ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acet
HETNAM   3 CRF ic acid
FORMUL      CRF    C17 H18 N4 O4

RESIDUE   CRG     36
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HG1O
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD2  ND1
CONECT      CD2    3 CG2  NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      ND1    2 CG2  CE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG1O    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    CRG             36
HETNAM     CRG [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(3H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CRG ENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRG    C12 H15 N5 O4

RESIDUE   CRH     52
CONECT      C1     3 C2   C13  O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C14  H41  H42
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C12  O8
CONECT      C9     3 C12  C13  O9
CONECT      C10    3 C11  C14  H10
CONECT      C11    3 C5   C10  C12
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C10  C13
CONECT      C15    4 C7  H151 H152 H153
CONECT      O1     1 C1
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      C1'    4 C3   C2'  O1'  H1'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C4M  O4'  H4'
CONECT      C1M    4 O1' H1'1 H1'2 H1'3
CONECT      C4M    4 C4' H4'1 H4'2 H4'3
CONECT      O1'    2 C1'  C1M
CONECT      O2'    1 C2'
CONECT      O3'    2 C3'  HO3
CONECT      O4'    2 C4'  HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H1'1    1 C1M
CONECT     H1'2    1 C1M
CONECT     H1'3    1 C1M
CONECT     H4'1    1 C4M
CONECT     H4'2    1 C4M
CONECT     H4'3    1 C4M
CONECT      HO3    1 O3'
CONECT      HO4    1 O4'
END   
HET    CRH             52
HETNAM     CRH 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 CRH OXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
FORMUL      CRH    C21 H24 O7

RESIDUE   CRI     54
CONECT      N      3 OH   C    HN
CONECT      OH     2 N    HO1
CONECT      O      1 C
CONECT      C      3 N    O    C2
CONECT      C1     3 C2   C6   H7
CONECT      C2     3 C    C1   C3
CONECT      C3     3 C2   C4   H8
CONECT      C4     3 C3   C5   H9
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H10
CONECT      C11    3 C5   C12  C16
CONECT      C12    3 C11  C13  H17
CONECT      C13    3 C12  C14  N31
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  H19
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  C27
CONECT      C23    4 N22  H24  H25  H26
CONECT      C27    4 N22  H28  H29  H30
CONECT      N31    3 C13  C33  H32
CONECT      C33    3 N31  O34  C40
CONECT      O34    1 C33
CONECT      C35    3 C36  C40  H43
CONECT      C36    3 C35  C37  H44
CONECT      C37    3 C36  C38  C45
CONECT      C38    3 C37  C39  H41
CONECT      C39    3 C38  C40  H42
CONECT      C40    3 C33  C35  C39
CONECT      C45    4 C37  H46  H47  H48
CONECT      HN     1 N
CONECT      HO1    1 OH
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C6
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C23
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H32    1 N31
CONECT      H43    1 C35
CONECT      H44    1 C36
CONECT      H41    1 C38
CONECT      H42    1 C39
CONECT      H46    1 C45
CONECT      H47    1 C45
CONECT      H48    1 C45
END   
HET    CRI             54
HETNAM     CRI 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC AC
HETNAM   2 CRI ID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE
FORMUL      CRI    C24 H23 N3 O4

RESIDUE   CRJ     55
CONECT      C2     3 C1   C3   F7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C5   N9   C10  H8
CONECT      F7     1 C2
CONECT      N9     3 C8   C11  HN9
CONECT      C10    4 C8   F29  F30  F31
CONECT      C11    4 N9   C12  C13  H11
CONECT      C12    3 C11  N16  O17
CONECT      C13    4 C11  S14 H131 H132
CONECT      S14    4 C13  C15  O27  O28
CONECT      C15    4 S14  C18 H151 H152
CONECT      N16    3 C12  C24 HN16
CONECT      O17    1 C12
CONECT      C18    4 C15  C19  N22  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C18  C21 HN22
CONECT      O23    1 C21
CONECT      C24    4 N16  C25  C26  C32
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C24  C25 H261 H262
CONECT      O27    1 S14
CONECT      O28    1 S14
CONECT      F29    1 C10
CONECT      F30    1 C10
CONECT      F31    1 C10
CONECT      N33    1 C32
CONECT      C32    2 C24  N33
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN22    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    CRJ             55
HETSYN     CRJ N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANE
HETSYN   2 CRJ SULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYL
HETSYN   3 CRJ AMINO]-PROPIONAMIDE
HETNAM     CRJ N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]M
HETNAM   2 CRJ ETHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROP
HETNAM   3 CRJ HENYL)ETHYL]-L-ALANINAMIDE
FORMUL      CRJ    C20 H22 F4 N4 O4 S1

RESIDUE   CRK     38
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  N3   O2
CONECT      C3     3 CA3  O3   H3
CONECT      CA1    3 C1   CB   O1
CONECT      CA2    3 C2   CB2  N2
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      CB     4 CA1  CG   HB1 HB2A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CZ     3 CE2  CE1  OH
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      O1     1 CA1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      OH     1 CZ
CONECT      SD     2 CE   CG
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB
CONECT     HB2A    1 CB
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
END   
HET    CRK             38
HETNAM     CRK 4-{(Z)-[2-[3-(METHYLSULFANYL)PROPANOYL]-5-OXO-1-(2-OXOE
HETNAM   2 CRK THYL)-1,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE]METHYL}BENZENOL
HETNAM   3 CRK ATE
FORMUL      CRK    C16 H15 N2 O4 S1 1-

RESIDUE   CRL     58
CONECT      N1     3 C1   C6   HN1
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C5
CONECT      C2     4 N2   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 N2   C4   H51  H52
CONECT      C6     4 N1   C7   C14  H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     4 N3   C9   C10  C13
CONECT      C9     2 C8   N4
CONECT      N4     1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  S1  H111 H112
CONECT      S1     4 C11  O4   O5   C12
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C12    4 S1   C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    4 C6   SI1 H141 H142
CONECT      SI1    4 C14  C15  C16  C17
CONECT      C15    4 SI1 H151 H152 H153
CONECT      C16    4 SI1 H161 H162 H163
CONECT      C17    4 SI1 H171 H172 H173
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    CRL             58
HETNAM     CRL N-{(1R)-2-[(4-CYANO-1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-
HETNAM   2 CRL 4-YL)AMINO]-2-OXO-1-[(TRIMETHYLSILYL)METHYL]ETHYL}MORPH
HETNAM   3 CRL OLINE-4-CARBOXAMIDE
FORMUL      CRL    C17 H30 N4 O5 S1 Si1

RESIDUE   CRM     45
CONECT      C2     3 O15  N3   N1
CONECT      O15    1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N10  C5
CONECT      N10    3 C4   C17  C9
CONECT      C17    4 N10  C18 H171 H172
CONECT      C18    4 C17  C20  O19  H18
CONECT      C20    4 C18  C22  O21  H20
CONECT      C22    4 C20  C25  O23  H22
CONECT      C25    4 C22  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT      O23    2 C22  H23
CONECT      O21    2 C20  H21
CONECT      O19    2 C18  H19
CONECT      C9     3 N10  O16  C8
CONECT      O16    1 C9
CONECT      C8     3 C9   C11  N7
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O28  O27
CONECT      O28    2 C13  H28
CONECT      O27    1 C13
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O14  N1
CONECT      O14    1 C6
CONECT      N1     3 C2   C6   H1
CONECT      H3     1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H28    1 O28
CONECT      H1     1 N1
END   
HET    CRM             45
HETSYN     CRM CARBOXYETHYLLUMAZINE
HETNAM     CRM 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIO
HETNAM   2 CRM XO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID
FORMUL      CRM    C14 H18 N4 O9

RESIDUE   CRN     18
CONECT      O9     2 C7   HO9
CONECT      C7     3 O9   O8   C5
CONECT      O8     1 C7
CONECT      C5     4 C7   N1   H51  H52
CONECT      N1     3 C5   C4   C2
CONECT      C4     4 N1   H41  H42  H43
CONECT      C2     3 N1   N6   N3
CONECT      N6     2 C2   HN6
CONECT      N3     3 C2  HN31 HN32
CONECT      HO9    1 O9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN6    1 N6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    CRN             18
HETSYN     CRN CREATINE
HETNAM     CRN N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
FORMUL      CRN    C4 H9 N3 O2

RESIDUE   CRO     40
CONECT      N1     3 CA1 HN11  H2
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT      H2     1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    CRO             40
HETSYN     CRO PEPTIDE DERIVED CHROMOPHORE
HETNAM     CRO {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl
HETNAM   2 CRO idene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      CRO    C15 H17 N3 O5

RESIDUE   CRP     38
CONECT      CL0    1 C4'
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 CL0  C3'  C5'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1'  C8'  N    H7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N      3 C7'  C    HN
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   C3   C5
CONECT      C2     4 C1   C3   CL1  CL2
CONECT      C3     4 C1   C2   C4   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      CL1    1 C2
CONECT      CL2    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    CRP             38
HETSYN     CRP CARPROPAMID
HETNAM     CRP ((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]
HETNAM   2 CRP -1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE
FORMUL      CRP    C15 H18 Cl3 N1 O1

RESIDUE   CRQ     41
CONECT      N      2 CA1  HN1
CONECT      CA1    3 N    CB1  C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD3 HG11 HG12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE1    1 CD3
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  OE1  NE1
CONECT      NE1    3 CD3 HE11 HE12
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT      HXT    1 OXT
END   
HET    CRQ             41
HETSYN     CRQ CHROMOPHORE (GLN-TYR-GLY)
HETNAM     CRQ [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDEN
HETNAM   2 CRQ E)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
FORMUL      CRQ    C16 H16 N4 O5

RESIDUE   CRR     44
CONECT      C5     3 C4   C20  C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C20  H1
CONECT      C20    3 C5   C1   N3
CONECT      N3     3 C20  C19  HN3
CONECT      C19    3 N3   C6   H19
CONECT      C6     3 C5   C19  C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C36  N1
CONECT      C36    3 C8   O39  O40
CONECT      O39    1 C36
CONECT      O40    2 C36 HO40
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   C35  C10
CONECT      C35    3 C9   O37  O38
CONECT      O37    1 C35
CONECT      O38    2 C35 HO38
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N2
CONECT      N2     3 C17  C18  HN2
CONECT      C18    3 C11  N2   H18
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     HO40    1 O40
CONECT      HN1    1 N1
CONECT     HO38    1 O38
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
END   
HET    CRR             44
HETSYN     CRR CHROMOPYRROLIC ACID
HETNAM     CRR 3,4-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
FORMUL      CRR    C22 H15 N3 O4

RESIDUE   CRS     16
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
END   
HET    CRS             16
HETNAM     CRS M-CRESOL
FORMUL      CRS    C7 H8 O1

RESIDUE   CRT    104
CONECT      C1M    4 O1  H1M1 H1M2 H1M3
CONECT      O1     2 C1M  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H23
CONECT      C3     4 C1  H31A H32A  H33
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  C40  O2
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      O2     2 C38  C2M
CONECT      C2M    4 O2  H2M1 H2M2 H2M3
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
END   
HET    CRT            104
HETSYN     CRT RHODOVIOLASCIN
HETNAM     CRT SPIRILLOXANTHIN
FORMUL      CRT    C42 H60 O2

RESIDUE   CRU     40
CONECT      OE1    1 CD3
CONECT      CD3    3 OE1  OE2  CG1
CONECT      OE2    2 CD3 HE21
CONECT      CG1    4 CD3  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    3 CB1  N    C1
CONECT      N      2 CA1  HN1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  HB1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG2  CE2  HD2
CONECT      OXT    2 C    HXT
CONECT     HE21    1 OE2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HN1    1 N
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB1    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    CRU             40
HETSYN     CRU CHROMOPHORE (GLU-TYR-GLY)
HETNAM     CRU 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OX
HETNAM   2 CRU O-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID
FORMUL      CRU    C16 H15 N3 O6

RESIDUE   CRV     59
CONECT      C1     4 C2   F5   F6   F7
CONECT      C2     4 C1   N3   C4   H2
CONECT      N3     3 C2   C8   HN3
CONECT      C4     3 C2   C20  C24
CONECT      F5     1 C1
CONECT      F6     1 C1
CONECT      F7     1 C1
CONECT      C8     4 N3   C9   C10  H8
CONECT      C9     3 C8   N13  O14
CONECT      C10    4 C8   S11 H101 H102
CONECT      S11    4 C10  C12  O32  O33
CONECT      C12    4 S11  C26 H121 H122
CONECT      N13    3 C9   C15 HN13
CONECT      O14    1 C9
CONECT      C15    4 N13  C18  C19  C16
CONECT      N17    3 C16 H171 H172
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      C20    3 C4   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C4   C23  H24
CONECT      O25    2 C22 HO25
CONECT      C26    3 C12  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O32    1 S11
CONECT      O33    1 S11
CONECT      C16    4 C15  N17 H161 H162
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN13    1 N13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    CRV             59
HETNAM     CRV N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-
HETNAM   2 CRV [(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANI
HETNAM   3 CRV NAMIDE
FORMUL      CRV    C22 H26 F3 N3 O4 S1

RESIDUE   CRW     25
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
END   
HET    CRW             25
HETSYN     CRW CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRW [2-(1-AMINOETHYL)-4-METHYLENE-5-OXO-4,5-DIHYDRO-1H-IMID
HETNAM   2 CRW AZOL-1-YL]ACETIC ACID
FORMUL      CRW    C8 H11 N3 O3

RESIDUE   CRX     28
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     4 CA1  N2   N3   O1
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    3 CA2 HB21 HB22
CONECT      O1     2 C1   HO1
CONECT      OXT    2 C3   HXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN2    1 N2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CRX             28
HETSYN     CRX CHROMOPHORE (ALA-SER-GLY)
HETNAM     CRX [2-(1-AMINOETHYL)-2-HYDROXY-4-METHYLENE-5-OXOIMIDAZOLID
HETNAM   2 CRX IN-1-YL]ACETIC ACID
FORMUL      CRX    C8 H13 N3 O4

RESIDUE   CRY     14
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 O2   C1   C3   H21
CONECT      C3     4 O3   C2   H31  H32
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    CRY             14
HETSYN     CRY GLYCEROL
HETNAM     CRY PROPANE-1,2,3-TRIOL
FORMUL      CRY    C3 H8 O3

RESIDUE   CRZ     34
CONECT      O19    2 C1   H19
CONECT      C1     3 O19  O18  C2
CONECT      O18    1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   C17  C7
CONECT      C17    3 C6   C16  H17
CONECT      C7     3 C6   C14  C8
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H19    1 O19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    CRZ             34
HETSYN     CRZ CARBAZOLE BUTANOIC ACID
HETNAM     CRZ 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID
FORMUL      CRZ    C16 H15 N1 O2

RESIDUE    CS      1
END   
HET    CS               1
HETNAM     CS  CESIUM ION
FORMUL      CS     Cs1 1+

RESIDUE   CS0     21
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2   H1   H1A
CONECT      C2     4 C1   O2   H2   H2A
CONECT      O2     2 C2   HO2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CS0             21
HETNAM     CS0 S-(2-HYDROXYETHYL)-L-CYSTEINE
FORMUL      CS0    C5 H11 N1 O3 S1

RESIDUE   CS1     27
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     3 SD   C5   C1
CONECT      C5     3 CE   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 CE   C2   N1
CONECT      N1     3 C1  HN11 HN12
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CS1             27
HETSYN     CS1 3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
HETNAM     CS1 S-(2-ANILINYL-SULFANYL)-CYSTEINE
FORMUL      CS1    C9 H12 N2 O2 S2

RESIDUE   CS2     25
CONECT      C2     4 C3   C1   O2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 C2   O1A  O1B
CONECT      O1B    1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HO1A    1 O1A
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    CS2             25
HETSYN     CS2 D-MANNONATE
HETNAM     CS2 D-MANNONIC ACID
FORMUL      CS2    C6 H12 O7

RESIDUE   CS3     29
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1H
CONECT      C1H    4 SG   C1I H1H1 H1H2
CONECT      C1I    4 C1H  C1L H1I1 H1I2
CONECT      C1L    3 C1I  O1C  C1M
CONECT      O1C    1 C1L
CONECT      C1M    3 C1L  C1G  S1K
CONECT      C1G    3 C1M  C1E  H1G
CONECT      S1K    2 C1M  C1F
CONECT      C1F    3 S1K  C1E  H1F
CONECT      C1E    3 C1G  C1F  H1E
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1H1    1 C1H
CONECT     H1H2    1 C1H
CONECT     H1I1    1 C1I
CONECT     H1I2    1 C1I
CONECT      H1G    1 C1G
CONECT      H1F    1 C1F
CONECT      H1E    1 C1E
END   
HET    CS3             29
HETSYN     CS3 (R)-2-AMINO-3-(3-OXO-3-(THIOPHEN-2-YL)PROPYLTHIO)PROPAN
HETSYN   2 CS3 OIC ACID
HETNAM     CS3 S-[3-OXO-3-(2-THIENYL)PROPYL]-L-CYSTEINE
FORMUL      CS3    C10 H13 N1 O3 S2

RESIDUE   CS4     32
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1J
CONECT      C1J    4 SG   C1K H1J1 H1J2
CONECT      C1K    4 C1J  C1N H1K1 H1K2
CONECT      C1N    3 C1K  O1C  C1Q
CONECT      O1C    1 C1N
CONECT      C1Q    3 C1N  C1I  C1H
CONECT      C1I    3 C1Q  C1P  H1I
CONECT      C1H    3 C1Q  C1G  H1H
CONECT      C1G    3 C1H  C1O  H1G
CONECT      C1O    3 C1G CL1D  C1P
CONECT     CL1D    1 C1O
CONECT      C1P    3 C1I  C1O CL1E
CONECT     CL1E    1 C1P
CONECT      O      1 C
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1J1    1 C1J
CONECT     H1J2    1 C1J
CONECT     H1K1    1 C1K
CONECT     H1K2    1 C1K
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1G    1 C1G
END   
HET    CS4             32
HETSYN     CS4 (R)-2-AMINO-3-(3-(3,4-DICHLOROPHENYL)-3-OXOPROPYLTHIO)P
HETSYN   2 CS4 ROPANOIC ACID
HETNAM     CS4 S-[3-(3,4-DICHLOROPHENYL)-3-OXOPROPYL]-L-CYSTEINE
FORMUL      CS4    C12 H13 Cl2 N1 O3 S1

RESIDUE   CS5     83
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C33
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N1   O1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C7
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C4   N2   O2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O3   C18  H16
CONECT      C17    4 C15  C21 H171 H172
CONECT      O3     2 C16  HO3
CONECT      C18    4 C16  N3  H181 H182
CONECT      N3     3 C18  C19  HN3
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    3 C19  C27  C31
CONECT      C21    3 C17  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F2
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  F1
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C20  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  O4
CONECT      C31    3 C20  C30  H31
CONECT      O4     2 C30  C32
CONECT      C32    4 O4  H321 H322 H323
CONECT      C33    4 C2  H331 H332 H333
CONECT      F2     1 C23
CONECT      F1     1 C25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    CS5             83
HETNAM     CS5 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METH
HETNAM   2 CS5 OXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALA
HETNAM   3 CS5 MIDE
FORMUL      CS5    C33 H41 F2 N3 O4

RESIDUE   CS7     87
CONECT      F1     1 C10
CONECT      F2     1 C12
CONECT      N1     3 C1   C21  HN1
CONECT      C1     4 N1   C2   C7   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   N2   C6   H3
CONECT      O1     2 C2   HO1
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   H41  H42
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C3   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 F1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 F2   C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C14  N3   O3
CONECT      C21    3 N1   C18  O2
CONECT      O2     1 C21
CONECT      C22    4 C16 H221 H222 H223
CONECT      N3     3 C20  C30  C33
CONECT      O3     1 C20
CONECT      O4     2 C5   C23
CONECT      C23    4 O4   C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 N3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 N3   C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    CS7             87
HETNAM     CS7 N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-
HETNAM   2 CS7 (3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPRO
HETNAM   3 CS7 PYLISOPHTHALAMIDE
FORMUL      CS7    C35 H43 F2 N3 O4

RESIDUE   CS8    105
CONECT      OAP    2 CAP  H10
CONECT      CAP    4 OAP  C9P  CBP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  S3' H2'1 H2'2
CONECT      S3'    2 C2'  C4'
CONECT      C4'    4 S3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O9A    2 P3B  HO9
CONECT      H10    1 OAP
CONECT      H1     1 CAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO5    1 O5A
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H8     1 C8A
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO9    1 O9A
END   
HET    CS8            105
HETNAM     CS8 3-THIAOCTANOYL-COENZYME A
FORMUL      CS8    C28 H48 N7 O17 P3 S2

RESIDUE   CS9     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N1   O1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C7
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C30    4 C2  H301 H302 H303
CONECT      C14    3 C4   N2   O2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O3   C27  H16
CONECT      C17    4 C15  C19 H171 H172
CONECT      O3     2 C16  HO3
CONECT      C19    3 C17  C21  C25
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  F2
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C19  C24  H25
CONECT      F2     1 C22
CONECT      F1     1 C24
CONECT      C26    4 C18  C20  O4   H26
CONECT      C18    4 C26  N3  H181 H182
CONECT      N3     3 C18  C27  HN3
CONECT      C20    4 C26  C27 H201 H202
CONECT      C27    4 C16  N3   C20  H27
CONECT      O4     2 C26  C31
CONECT      C31    3 O4   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    CS9             84
HETNAM     CS9 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)
HETNAM   2 CS9 -4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLI
HETNAM   3 CS9 SOPHTHALAMIDE
FORMUL      CS9    C34 H41 F2 N3 O4

RESIDUE   CSA     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      SG     2 CB   C3
CONECT      C3     4 SG   C2   H31  H32
CONECT      C2     3 C3   O4   C1
CONECT      O4     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HXT    1 OXT
END   
HET    CSA             22
HETNAM     CSA S-ACETONYLCYSTEINE
FORMUL      CSA    C6 H11 N1 O3 S1

RESIDUE   CSB     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   PB
CONECT      PB     1 SG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    CSB             14
HETNAM     CSB CYS BOUND TO LEAD ION
FORMUL      CSB    C3 H6 N1 O2 Pb1 S1 1+

RESIDUE   CSC     50
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H11  H12
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   O1  H3'1 H3'2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17  C18  H16
CONECT      N17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      O1     2 C3'  C1
CONECT      C1     3 O1   O2   C20
CONECT      O2     1 C1
CONECT      C20    4 C1  H201 H202 H203
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4A    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H173    1 N17
CONECT      H20    1 O20
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CSC             50
HETSYN     CSC CEPHALOSPORIN C
HETNAM     CSC 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO
HETNAM   2 CSC [4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM
FORMUL      CSC    C16 H22 N3 O8 S1 1+

RESIDUE   CSD     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD1  OD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SG
CONECT      OD2    2 SG   HD2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSD             16
HETSYN     CSD S-CYSTEINESULFINIC ACID; S-SULFINOCYSTEINE
HETNAM     CSD 3-SULFINOALANINE
FORMUL      CSD    C3 H7 N1 O4 S1

RESIDUE   CSE     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      SE     2 CB   HE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HXT    1 OXT
END   
HET    CSE             14
HETNAM     CSE SELENOCYSTEINE
FORMUL      CSE    C3 H7 N1 O2 Se1

RESIDUE   CSF     72
CONECT      C5A    4 C4A  C6A  N5A  H5A
CONECT      C4A    4 C5A  C3A  O4A  H4A
CONECT      C2A    4 O6A  C3A  C1A  O1A
CONECT      O6A    2 C2A  C6A
CONECT      C6A    4 C5A  O6A  C7A  H6A
CONECT      C3A    4 C4A  C2A  F3A  H3A
CONECT      O4A    2 C4A  H4
CONECT      N5A    3 C5A  C10  H3
CONECT      C7A    4 C6A  C8A  O7A  H7A
CONECT      C8A    4 C7A  C9A  O8A  H8A
CONECT      C9A    4 C8A  O9A H9A1 H9A2
CONECT      O9A    2 C9A  H9A
CONECT      O8A    2 C8A  H2
CONECT      O7A    2 C7A  H1
CONECT      C1A    3 C2A  OBA  OAA
CONECT      OBA    2 C1A  HBA
CONECT      OAA    1 C1A
CONECT      O1A    2 C2A  PA
CONECT      O2A    1 PA
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 N1   C5   H6
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2'  H8
CONECT      N4     3 C4   H41  H42
CONECT      O2     1 C2
CONECT      O3A    2 PA   H5
CONECT      C10    3 N5A  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      F3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
CONECT      H3A    1 C3A
CONECT      H4     1 O4A
CONECT      H3     1 N5A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT      H9A    1 O9A
CONECT      H2     1 O8A
CONECT      H1     1 O7A
CONECT      HBA    1 OBA
CONECT      H7     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO3'    1 O3'
CONECT      H8     1 O2'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 O3A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CSF             72
HETSYN     CSF CMP-3FNEUAC
HETNAM     CSF CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC 
HETNAM   2 CSF ACID
FORMUL      CSF    C20 H30 F1 N4 O16 P1

RESIDUE   CSG     46
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
END   
HET    CSG             46
HETSYN     CSG 2'-amino-2'-deoxycytidine-5'-triphosphate
HETNAM     CSG 2'-amino-2'-deoxycytidine 5'-(tetrahydrogen triphosphat
HETNAM   2 CSG e)
FORMUL      CSG    C9 H17 N4 O13 P3

RESIDUE   CSH     37
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    CSH             37
HETNAM     CSH [2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL
HETNAM   2 CSH )-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSH    C11 H17 N5 O4

RESIDUE   CSI     27
CONECT      NE     3 CD2  CD1  HE
CONECT      CD2    3 NE   NH   NG2
CONECT      CD1    4 NE   CG1 HD13 HD12
CONECT      NH     2 CD2  HH
CONECT      CB     4 CG1  NG2  CA   HB
CONECT      CG1    4 CD1  CB  HG13 HG12
CONECT      NG2    3 CD2  CB   HG2
CONECT      N      3 CA   H    C7
CONECT      CA     4 CB   N    C    HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HE     1 NE
CONECT     HD13    1 CD1
CONECT     HD12    1 CD1
CONECT      HH     1 NH
CONECT      HB     1 CB
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 NG2
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HXT    1 OXT
CONECT      O3     1 C7
CONECT      O4     2 H12  C7
CONECT      H12    1 O4
CONECT      C7     3 N    O3   O4
END   
HET    CSI             27
HETNAM     CSI AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
FORMUL      CSI    C7 H12 N4 O4

RESIDUE   CSJ     28
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   CO
CONECT      CO     3 SG   O2   C1
CONECT      O2     1 CO
CONECT      C1     3 CO   C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CSJ             28
HETNAM     CSJ S-[(2-aminophenyl)carbonyl]-L-cysteine
FORMUL      CSJ    C10 H12 N2 O3 S1

RESIDUE   CSK     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG  HB1C HB2C
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   CM
CONECT      CM     4 SE  HM1C HM2C HM3C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
END   
HET    CSK             18
HETNAM     CSK S-(methylselanyl)-L-cysteine
FORMUL      CSK    C4 H9 N1 O2 S1 Se1

RESIDUE   CSL     38
CONECT      P      4 O2P  O1P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      CA'    4SE2' HA'1 HA'2 HA'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    CSL             38
HETSYN     CSL (D)-2'-DEOXY-2'-SE-METHYLCYTIDINE-5'-PHOSPHATE
HETNAM     CSL (D)-2'-METHYLSELENYL-2'-DEOXYCYTIDINE-5'-PHOSPHATE
FORMUL      CSL    C10 H16 N3 O7 P1 Se1

RESIDUE   CSM     42
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2A  C3'  H2'
CONECT      O2A    2 C2'  C6'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 O2A  C4'  C7'  H6'
CONECT      C7'    4 C6'  O8'  H7' H7'A
CONECT      O8'    2 C7'  C9'
CONECT      C9'    4 O8'  H9' H9'A H9'B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT     H9'B    1 C9'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    CSM             42
HETNAM     CSM 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alph
HETNAM   2 CSM a-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      CSM    C12 H17 N2 O10 P1

RESIDUE   CSN     20
CONECT      S1     4 O4   O3   O2   O1
CONECT      O4     2 S1   C1
CONECT      O3     1 S1
CONECT      O2     1 S1
CONECT      O1     2 S1   HO1
CONECT      O7     2 C2   HO7
CONECT      O6     1 N1
CONECT      O5     1 N1
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 O6   O5   C5
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 O4   C6   C2
CONECT      C4     3 C3   C5   H4
CONECT      C2     3 O7   C3   C1
CONECT      C5     3 C6   N1   C4
CONECT      HO1    1 O1
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    CSN             20
HETNAM     CSN N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
FORMUL      CSN    C6 H5 N1 O7 S1

RESIDUE   CSO     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   OD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     2 SG   HD
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD     1 OD
END   
HET    CSO             15
HETNAM     CSO S-HYDROXYCYSTEINE
FORMUL      CSO    C3 H7 N1 O3 S1

RESIDUE   CSP     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 SG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    CSP             19
HETNAM     CSP S-PHOSPHOCYSTEINE
FORMUL      CSP    C3 H8 N1 O5 P1 S1

RESIDUE   CSQ     61
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   C5   H3
CONECT      O4     2 C3   C9
CONECT      C5     4 C3   O6   C7   H5
CONECT      O6     2 C5   P18
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 O4   C7   N10  H9
CONECT      N10    3 C9   C11  C15
CONECT      C11    3 N10  N12  O16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  H15
CONECT      O16    1 C11
CONECT      N17    3 C13 HN17 HN1A
CONECT      P18    4 O6   O19  S20  O21
CONECT      O19    1 P18
CONECT      S20    2 P18 HS20
CONECT      O21    2 P18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23  C29
CONECT      C25    4 C23  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 O24  C27  N30  H29
CONECT      N30    3 C29  C31  C35
CONECT      C31    3 N30  N32  O36
CONECT      N32    3 C31  C33 HN32
CONECT      C33    3 N32  C34  O37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N30  C34  H35
CONECT      O36    1 C31
CONECT      O37    1 C33
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HS20    1 S20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN32    1 N32
END   
HET    CSQ             61
HETNAM     CSQ O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-
HETNAM   2 CSQ hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,
HETNAM   3 CSQ 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3
HETNAM   4 CSQ ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (R)-p
HETNAM   5 CSQ hosphorothioate
FORMUL      CSQ    C18 H24 N5 O12 P1 S1

RESIDUE   CSR     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      AS     4 SG   O1   O2   O3
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      O3     1 AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CSR             19
HETNAM     CSR S-ARSONOCYSTEINE
FORMUL      CSR    C3 H8 As1 N1 O5 S1

RESIDUE   CSS     15
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   HD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 SD
CONECT      HXT    1 OXT
END   
HET    CSS             15
HETNAM     CSS S-MERCAPTOCYSTEINE
FORMUL      CSS    C3 H7 N1 O2 S2

RESIDUE   CSU     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   S
CONECT      S      4 SG   OD1  OD2  OD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 S
CONECT      OD2    2 S    HD2
CONECT      OD3    1 S
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    CSU             18
HETNAM     CSU CYSTEINE-S-SULFONIC ACID
FORMUL      CSU    C3 H7 N1 O5 S2

RESIDUE   CSV     61
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   C5   H3
CONECT      O4     2 C3   C9
CONECT      C5     4 C3   O6   C7   H5
CONECT      O6     2 C5   P18
CONECT      C7     4 C5   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 O4   C7   N10  H9
CONECT      N10    3 C9   C11  C15
CONECT      C11    3 N10  N12  O16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  N17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  H15
CONECT      O16    1 C11
CONECT      N17    3 C13 HN17 HN1A
CONECT      P18    4 O6   O19  S20  O21
CONECT      O19    1 P18
CONECT      S20    2 P18 HS20
CONECT      O21    2 P18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O24  C25  H23
CONECT      O24    2 C23  C29
CONECT      C25    4 C23  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 O24  C27  N30  H29
CONECT      N30    3 C29  C31  C35
CONECT      C31    3 N30  N32  O36
CONECT      N32    3 C31  C33 HN32
CONECT      C33    3 N32  C34  O37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N30  C34  H35
CONECT      O36    1 C31
CONECT      O37    1 C33
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HS20    1 S20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN32    1 N32
END   
HET    CSV             61
HETNAM     CSV O-[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-
HETNAM   2 CSV hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] O-{[(2R,
HETNAM   3 CSV 3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3
HETNAM   4 CSV ,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (S)-p
HETNAM   5 CSV hosphorothioate
FORMUL      CSV    C18 H24 N5 O12 P1 S1

RESIDUE   CSW     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     4 CB   OD1  OD2  HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OD1    1 SG
CONECT      OD2    1 SG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CSW             16
HETSYN     CSW CYSTEINE SULFINIC ACID
HETNAM     CSW CYSTEINE-S-DIOXIDE
FORMUL      CSW    C3 H7 N1 O4 S1

RESIDUE   CSX     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     3 CB   OD   HG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD     1 SG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CSX             15
HETNAM     CSX S-OXY CYSTEINE
FORMUL      CSX    C3 H7 N1 O3 S1

RESIDUE   CSY     41
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  OG2 HB11 HB12
CONECT      OG2    2 CB1  HOG
CONECT      CB2    4 CA2  CG  HB21 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOG    1 OG2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
END   
HET    CSY             41
HETSYN     CSY CHROMOPHORE (SER-TYR-GLY)
HETNAM     CSY [4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1-METHYL-ETHYL)-5-OX
HETNAM   2 CSY O-IMIDAZOLIDIN-1-YL]-ACETIC ACID
FORMUL      CSY    C14 H19 N3 O5

RESIDUE   CSZ     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SE
CONECT      SE     2 SG   HE
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HE     1 SE
END   
HET    CSZ             15
HETNAM     CSZ S-SELANYL CYSTEINE
FORMUL      CSZ    C3 H7 N1 O2 S1 Se1

RESIDUE   CT0     29
CONECT      O      1 C1
CONECT      C1     3 O    N2   C6
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N    S
CONECT      N      2 C3   C4
CONECT      S      2 C3   C5
CONECT      C5     3 S    C4   H5
CONECT      C4     3 N    C5   H4
CONECT      O2     1 C6
CONECT      C6     3 C1   O2   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   C10  H8
CONECT      C9     4 C8   C12  H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C9   C11 H121 H122
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    CT0             29
HETNAM     CT0 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE
FORMUL      CT0    C10 H13 N3 O2 S1

RESIDUE   CT1     49
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      O7     1 C6
CONECT      N8     3 C9   C5   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C6     3 O7   C5   H6
CONECT      C5     4 C4   N8   C6   H5
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    CT1             49
HETNAM     CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTY
HETNAM   2 CT1 L]CARBAMATE
FORMUL      CT1    C18 H27 N1 O3

RESIDUE   CT2     50
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N8   C6   H5
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   C12
CONECT      C12    4 O11  C13  C20  C23
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C12  C22 H231 H232
CONECT      C6     3 C5   O7   H6
CONECT      O7     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H6     1 C6
END   
HET    CT2             50
HETNAM     CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMA
HETNAM   2 CT2 TE
FORMUL      CT2    C19 H27 N1 O3

RESIDUE   CT3     66
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1X    1 O1X
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    CT3             66
HETSYN     CT3 Beta-CELLOTRIOSE
HETNAM     CT3 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 CT3 4)-beta-D-glucopyranose
FORMUL      CT3    C18 H32 O16

RESIDUE   CT4     23
CONECT      N      3 C    C1   HN
CONECT      C      3 N    N1   N2
CONECT      N1     3 C    C3   HN1
CONECT      N2     2 C    N5
CONECT      C1     4 N    C2   H1   H1A
CONECT      C2     3 C1   S    C5
CONECT      C3     4 N1   H3   H3A  H3B
CONECT      S      2 C2   C4
CONECT      C4     3 S    N4   CL
CONECT      N4     2 C4   C5
CONECT      C5     3 C2   N4   H5
CONECT      CL     1 C4
CONECT      N5     3 N2   O1   O2
CONECT      O1     1 N5
CONECT      O2     1 N5
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
END   
HET    CT4             23
HETNAM     CT4 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitrog
HETNAM   2 CT4 uanidine
FORMUL      CT4    C6 H8 Cl1 N5 O2 S1

RESIDUE   CT5     46
CONECT      C15    3 C12  C8   H15
CONECT      C12    3 C15  O17  C16
CONECT      O17    2 C12  C17
CONECT      O18    2 C16  C18
CONECT      C16    3 C12  O18  C22
CONECT      C22    3 C16  C20  H22
CONECT      C20    3 C22  C8   H20
CONECT      C8     3 C15  C20  C4
CONECT      C4     3 C8   C1   C2
CONECT      C1     3 C4   C7   N5
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      N5     2 C1   N3
CONECT      C2     3 C4   N3   C6
CONECT      N3     3 N5   C2   H3
CONECT      C6     3 C2   C10  C9
CONECT      C10    3 C6   C14  H10
CONECT      C14    3 C10  C26  C13
CONECT      C26    4 C14  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C13    3 C14  O25  C11
CONECT      C17    4 O17  C18 H171 H172
CONECT      O25    2 C13  H25
CONECT      C11    3 C13  C9   H11
CONECT      C18    4 O18  C17 H181 H182
CONECT      C9     3 C6   C11  O24
CONECT      O24    2 C9   H24
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H25    1 O25
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 O24
END   
HET    CT5             46
HETNAM     CT5 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYR
HETNAM   2 CT5 AZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
FORMUL      CT5    C20 H20 N2 O4

RESIDUE   CT6     39
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     3 N2   C12  H3
CONECT      C12    3 N3   C11  H12
CONECT      C10    3 N2   C11  N1
CONECT      C11    3 C12  C10  H11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT6             39
HETNAM     CT6 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT6 -4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMIN
HETNAM   3 CT6 E
FORMUL      CT6    C18 H15 Br1 N5 1+

RESIDUE   CT7     32
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   C16  C20
CONECT      O2     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   HN5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   C12
CONECT      N1     2 C10  C7
CONECT      C11    3 N3   C12  H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   CL1
CONECT      CL1    1 C7
CONECT      C12    3 C10  C11  H12
CONECT      C20    4 S1  H201 H202 H203
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    CT7             32
HETNAM     CT7 (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFO
HETNAM   2 CT7 NYLPHENYL)AMINE
FORMUL      CT7    C13 H11 Cl1 N4 O2 S1

RESIDUE   CT8     38
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N2   N4
CONECT      N2     3 C9   N3   C10
CONECT      N3     3 N2   C12  H3
CONECT      C12    3 N3   N11  H12
CONECT      C10    3 N2   N1   N11
CONECT      N1     2 C7   C10
CONECT      N4     3 C9   C13  HA
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   H16
CONECT      N5     2 C16  C17
CONECT      C17    3 N5   C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      N11    2 C12  C10
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      HA     1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    CT8             38
HETSYN     CT8 TRIAZOLOPYRIMIDINE
HETNAM     CT8 (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN
HETNAM   2 CT8 -4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN
HETNAM   3 CT8 -7-AMINE
FORMUL      CT8    C17 H14 Br1 N6 1+

RESIDUE   CT9     66
CONECT      N8     3 C4  HN81 HN82
CONECT      C61    4 N6  H611 H612 H613
CONECT      S1     4 N6   O2   C16  O3
CONECT      N6     3 C61  S1   C62
CONECT      C62    4 N6  H621 H622 H623
CONECT      O2     1 S1
CONECT      C4     4 N8   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   N7   H1
CONECT      N7     3 C1   C7   HN7
CONECT      C7     3 N7   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      N1     2 C7   C10
CONECT      C10    3 N1   C11  N2
CONECT      C11    3 C10  C20  C12
CONECT      C20    4 C11  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C12    3 C11  N3   H12
CONECT      N2     3 C10  N3   C9
CONECT      N3     2 C12  N2
CONECT      C9     3 C8   N2   N5
CONECT      N5     3 C9   C13  HN5
CONECT      C13    3 N5   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S1   C17  C15
CONECT      O3     1 S1
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    CT9             66
HETNAM     CT9 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO
HETNAM   2 CT9 [1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAM
HETNAM   3 CT9 IDE
FORMUL      CT9    C23 H33 N7 O2 S1

RESIDUE   CTA     98
CONECT      C1     3 C2   N22  O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N5   C24  H4
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   C7   O32
CONECT      C7     4 C6   N8   C33  H7
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  O40
CONECT      C10    3 C9   C11  O41
CONECT      C11    4 C10  N12  C42  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  O49
CONECT      C14    4 C13  C15  N18  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C14  C17  C19
CONECT      C19    3 N18  C20  O50
CONECT      C20    4 C19  C21  N51  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C1   C21  H22
CONECT      O23    1 C1
CONECT      C24    4 C4   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  H31
CONECT      O32    1 C6
CONECT      C33    4 C7   C34 H331 H332
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 C9
CONECT      O41    1 C10
CONECT      C42    4 C11  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  N45 H441 H442
CONECT      N45    3 C44  C46  H45
CONECT      C46    3 N45  N47  N48
CONECT      N47    3 C46 H471 H472
CONECT      N48    2 C46  H48
CONECT      O49    1 C13
CONECT      O50    1 C19
CONECT      N51    3 C20  C52  H51
CONECT      C52    3 N51  O53  H52
CONECT      O53    1 C52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 N45
CONECT     H471    1 N47
CONECT     H472    1 N47
CONECT      H48    1 N48
CONECT      H51    1 N51
CONECT      H52    1 C52
END   
HET    CTA             98
HETNAM     CTA CYCLOTHEONAMIDE A
FORMUL      CTA    C36 H45 N9 O8

RESIDUE   CTB     23
CONECT      B      3 O1   O2   C3
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C3     4 B    N4   H31  H32
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S1   H11
CONECT      S1     2 C8   C11
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 N4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    CTB             23
HETNAM     CTB N-2-THIOPHEN-2-YL-ACETAMIDE BORONIC ACID
FORMUL      CTB    C7 H10 B1 N1 O3 S1

RESIDUE   CTC     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    3 C2   O2'  N2'
CONECT      O2'    1 C2'
CONECT      N2'    3 C2' HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C4'  C4D
CONECT      C4'    4 N4  H4'1 H4'2 H4'3
CONECT      C4D    4 N4  H4A1 H4A2 H4A3
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  C5A  H51  H52
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  O6   C6'  C6A
CONECT      O6     2 C6   HO6
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  HO1
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  HO2
CONECT      C4B    4 C1   C4A  C12  O4B
CONECT      O4B    2 C4B  HO4
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H4A1    1 C4D
CONECT     H4A2    1 C4D
CONECT     H4A3    1 C4D
CONECT      H4A    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O10
CONECT      HO2    1 O12
CONECT      HO4    1 O4B
END   
HET    CTC             56
HETNAM     CTC 7-CHLOROTETRACYCLINE
FORMUL      CTC    C22 H23 Cl1 N2 O8

RESIDUE   CTD     31
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    CTD             31
HETNAM     CTD 3-DEAZACYTIDINE
FORMUL      CTD    C10 H14 N2 O5

RESIDUE   CTE     27
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  CL
CONECT      CL     1 CZ2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    CTE             27
HETNAM     CTE 7-CHLOROTRYPTOPHAN
FORMUL      CTE    C11 H11 Cl1 N2 O2

RESIDUE   CTF     56
CONECT      C1     3 C2   O3   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      S1     4 O1   O2   N1   O3
CONECT      N1     3 S1   HN1 HN1A
CONECT      O3     2 C1   S1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C2   C7
CONECT      C7     4 O4   H7   H7A  H7B
CONECT      C8     4 C4   C9   C12  H8
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C5   C10  H11 H11A
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C9   C14  C19  H15
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  C18  C20  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C15  C18  H19 H19A
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    2 C20  N2
CONECT      N2     1 C21
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    CTF             56
HETSYN     CTF 2-methoxy-17beta-cyanomethylestra-1,3,5,(10)-trien-3-O-
HETSYN   2 CTF sulfamate, 19-Norpregna-1,3,5(10)-triene-21-nitrile,3-[
HETSYN   3 CTF (aminosulfonyl)oxy]-2-methoxy
HETNAM     CTF (17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trie
HETNAM   2 CTF n-3-yl sulfamate
FORMUL      CTF    C21 H28 N2 O4 S1

RESIDUE   CTG     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     4 N1   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C6   C4   C5M  O5
CONECT      C5M    4 C5   H71  H72  H73
CONECT      O5     2 C5   HO5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HO5    1 O5
CONECT      H3     1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HOP2    1 OP2
END   
HET    CTG             40
HETNAM     CTG (5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHYMIDINE-5'-MONOPHOSP
HETNAM   2 CTG HATE
FORMUL      CTG    C10 H17 N2 O10 P1

RESIDUE   CTH     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CL2 HG22 HG23
CONECT      CL2    1 CG2
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
END   
HET    CTH             17
HETNAM     CTH 4-CHLOROTHREONINE
FORMUL      CTH    C4 H8 Cl1 N1 O3

RESIDUE   CTI     44
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C23  H4
CONECT      C5     3 C2   C6   N9
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C5   C12  C13
CONECT      C10    3 C6   C11  C16
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 N9   C11  H12
CONECT      C13    4 N9   H13 H13A H13B
CONECT      C14    3 C15  C17  O20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    3 C11  C14  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O20    2 C14  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      C22    3 C1   C23  O24
CONECT      C23    3 C4   C22  O26
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  O26  H25 H25A
CONECT      O26    2 C23  C25
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    CTI             44
HETSYN     CTI chelerythrine
HETNAM     CTI 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanth
HETNAM   2 CTI ridin-12-ium
FORMUL      CTI    C21 H18 N1 O4 1+

RESIDUE   CTJ     62
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C4   C3'
CONECT      C4     3 C3   N5   C4'
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 S1   N5   CA   H6
CONECT      CA     4 C    C6   N10  HA
CONECT      N10    3 CA   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  N16
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      N16    2 C13  O17
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      O17    2 N16  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      N18    3 C17 HN18 HN1A
CONECT      C19    4 C18  H19 H19A H19B
CONECT      N19    2 C14  C17
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    3 C18  O2A  O2B
CONECT      O2A    2 C21 HO2A
CONECT      O2B    1 C21
CONECT      C3'    4 C3   H3' H3'A  N6
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4' HO4A
CONECT      O4B    1 C4'
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT     HN10    1 N10
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HO4A    1 O4A
CONECT      N6     3 C3'  C26  C22
CONECT      C26    3 N6   C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 N6   C23  H22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    CTJ             62
HETNAM     CTJ 1-({(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-
HETNAM   2 CTJ 2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-2-oxo
HETNAM   3 CTJ ethyl]-4-carboxy-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl
HETNAM   4 CTJ )pyridinium
FORMUL      CTJ    C22 H25 N6 O7 S2 1+

RESIDUE   CTL     25
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   N12  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      O11    2 C1   H11
CONECT      N12    3 C2  H121 H122
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    CTL             25
HETSYN     CTL CIS-(1R,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHA
HETSYN   2 CTL LENE, CIS-(1R,2S)-2-AMINO-1-TETRALOL
HETNAM     CTL CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      CTL    C10 H13 N1 O1

RESIDUE   CTM     51
CONECT      N1     2 C2   C4
CONECT      C2     3 N1   S3   C9
CONECT      S3     2 C2   C5
CONECT      C4     3 N1   C5   C17
CONECT      C5     3 S3   C4   H5
CONECT      C6     3 C11  O13  O20
CONECT      C7     3 C8   C10  C14
CONECT      C8     4 C7   C11  H8   H8A
CONECT      C9     3 C2   C15  C16
CONECT      C10    3 C7   C12  C27
CONECT      C11    4 C6   C8   O26  H11
CONECT      C12    3 C10  C18  H12
CONECT      O13    1 C6
CONECT      C14    3 C7   C22  H14
CONECT      C15    3 C9   C23  H15
CONECT      C16    3 C9   C24  H16
CONECT      C17    4 C4   O19  H17 H17A
CONECT      C18    3 C12  O19  C22
CONECT      O19    2 C17  C18
CONECT      O20    2 C6  HO20
CONECT      C21    3 C23  C24 CL25
CONECT      C22    3 C14  C18  H22
CONECT      C23    3 C15  C21  H23
CONECT      C24    3 C16  C21  H24
CONECT     CL25    1 C21
CONECT      O26    2 C11  C28
CONECT      C27    4 C10  H27 H27A H27B
CONECT      C28    4 O26  C29  H28 H28A
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    CTM             51
HETSYN     CTM 3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl
HETSYN   2 CTM -phenyl}-2-(S)-ethoxy-propionic acid
HETNAM     CTM (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy
HETNAM   2 CTM }-2-methylphenyl)-2-ethoxypropanoic acid
FORMUL      CTM    C22 H22 Cl1 N1 O4 S1

RESIDUE   CTN     30
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    CTN             30
HETSYN     CTN CYTIDINE
HETNAM     CTN 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
FORMUL      CTN    C9 H13 N3 O5

RESIDUE   CTO     84
CONECT      C11    4 C21  O51  O42  H11
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21  C71  HNL
CONECT      C71    3 N21  O71  C81
CONECT      O71    1 C71
CONECT      C81    4 C71 H811 H812 H813
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  HOV
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  HO4
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  HO6
CONECT      C12    4 C22  O52  O43  H12
CONECT      C22    4 C12  N22  C32  H22
CONECT      N22    3 C22  C72  HNM
CONECT      C72    3 N22  O72  C82
CONECT      O72    1 C72
CONECT      C82    4 C72 H821 H822 H823
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32  HOW
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C11  C42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62  HO2
CONECT      C13    4 O13  C23  O53  H13
CONECT      O13    2 C13  HOD
CONECT      C23    4 C13  N23  C33  H23
CONECT      N23    3 C23  C73  HNN
CONECT      C73    3 N23  O73  C83
CONECT      O73    1 C73
CONECT      C83    4 C73 H831 H832 H833
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  HOX
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C12  C43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63  HO3
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      HNL    1 N21
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H31    1 C31
CONECT      HOV    1 O31
CONECT      H41    1 C41
CONECT      HO4    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      HO6    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      HNM    1 N22
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H32    1 C32
CONECT      HOW    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      HO2    1 O62
CONECT      H13    1 C13
CONECT      HOD    1 O13
CONECT      H23    1 C23
CONECT      HNN    1 N23
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT      H33    1 C33
CONECT      HOX    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      HO3    1 O63
END   
HET    CTO             84
HETSYN     CTO CHITOTRIOSE
HETNAM     CTO TRIACETYLCHITOTRIOSE
FORMUL      CTO    C24 H41 N3 O16

RESIDUE   CTP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    CTP             45
HETNAM     CTP CYTIDINE-5'-TRIPHOSPHATE
FORMUL      CTP    C9 H16 N3 O14 P3

RESIDUE   CTR     66
CONECT      C1A    4 C2A  O5A  O4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  O1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O1C    2 C1C HO1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HO1C    1 O1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
END   
HET    CTR             66
HETSYN     CTR Dextrin
HETNAM     CTR CELLOTRIOSE
FORMUL      CTR    C18 H32 O16

RESIDUE   CTS     28
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N    H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      N      3 C1   C5   C8
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N    C7   H81  H82
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    CTS             28
HETSYN     CTS (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
HETNAM     CTS CASTANOSPERMINE
FORMUL      CTS    C8 H15 N1 O4

RESIDUE   CTT     87
CONECT      O1B    2 C1B HO1B
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      C5B    4 O5B  C6B  C4B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      O4B    2 C4B  C1C
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      O5C    2 C1C  C5C
CONECT      C5C    4 O5C  C6C  C4C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O6C    2 C6C HO6C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      O4C    2 C4C  C1D
CONECT      C1D    4 O4C  C2D  O5D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      O5D    2 C1D  C5D
CONECT      C5D    4 O5D  C6D  C4D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      O4D    2 C4D  C1E
CONECT      C1E    4 O4D  C2E  O5E  H1E
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C4E HO4E
CONECT      O5E    2 C1E  C5E
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O6E    2 C6E HO6E
CONECT     HO1B    1 O1B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H4B    1 C4B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO6C    1 O6C
CONECT      H4C    1 C4C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H4D    1 C4D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO6E    1 O6E
END   
HET    CTT             87
HETSYN     CTT CELLOTETRAOSE
HETNAM     CTT beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->
HETNAM   2 CTT 4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
FORMUL      CTT    C24 H42 O21

RESIDUE   CTV     26
CONECT      C1     4 C3   H1   H1A  H15
CONECT      N1     1 C10
CONECT      C2     4 C3   H2   H2A  H2B
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C10  H8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    2 N1   C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H15    1 C1
END   
HET    CTV             26
HETSYN     CTV citralva
HETNAM     CTV (2Z)-3,7-dimethylocta-2,6-dienenitrile
FORMUL      CTV    C10 H15 N1

RESIDUE   CTX     57
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   C20  HB1  HB2
CONECT      OL     2 CA1  C1
CONECT      CA1    4 OL   CB1 HA11 HA12
CONECT      CB1    4 CA1  NI  HB11 HB12
CONECT      C1     3 OL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   C20
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 CB   C7   C18
CONECT      NI     3 CB1  C21  C22
CONECT      C21    4 NI  H211 H212 H213
CONECT      C22    4 NI  H221 H222 H223
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    CTX             57
HETSYN     CTX TRANS FORM OF TAMOXIFEN
HETNAM     CTX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY
HETNAM   2 CTX LETHANAMINE
FORMUL      CTX    C26 H29 N1 O1

RESIDUE   CTY    121
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6   C38
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      C38    4 O10 H381 H382 H383
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    CTY            121
HETNAM     CTY CLARITHROMYCIN
FORMUL      CTY    C38 H69 N1 O13

RESIDUE   CTZ     54
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   H33
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
END   
HET    CTZ             54
HETSYN     CTZ 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PH
HETSYN   2 CTZ ENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CTZ C2-HYDROXY-COELENTERAZINE
FORMUL      CTZ    C26 H21 N3 O4

RESIDUE    CU      1
END   
HET    CU               1
HETNAM     CU  COPPER (II) ION
FORMUL      CU     Cu1 2+

RESIDUE   CU1      1
END   
HET    CU1              1
HETNAM     CU1 COPPER (I) ION
FORMUL      CU1    Cu1 1+

RESIDUE   CU3      1
END   
HET    CU3              1
HETNAM     CU3 COPPER (III) ION
FORMUL      CU3    Cu1 3+

RESIDUE   CU9     96
CONECT      N1     4 C2   C6   C43  C47
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 N1   C5   C36  H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   O37
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  O39
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C18  N20  C24  H19
CONECT      N20    4 C19  C21  C44  C45
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  O40
CONECT      C27    3 C26  C28  O42
CONECT      C28    3 C24  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    3 O29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    4 C6   C33  H36 H36A
CONECT      O37    2 C8   C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      O39    2 C13  C48
CONECT      O40    2 C26  C41
CONECT      C41    4 O40  H41 H41A H41B
CONECT      O42    2 C27  C46
CONECT      C43    4 N1   H43 H43A H43B
CONECT      C44    4 N20  H44 H44A H44B
CONECT      C45    4 N20  H45 H45A H45B
CONECT      C46    4 O42  H46 H46A H46B
CONECT      C47    4 N1   H47 H47A H47B
CONECT      C48    4 O39  H48 H48A H48B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    CU9             96
HETSYN     CU9 metocurine
HETNAM     CU9 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocurar
HETNAM   2 CU9 an-2,2'-diium
FORMUL      CU9    C40 H48 N2 O6 2+

RESIDUE   CUA      2
CONECT      CU1    1 CU2
CONECT      CU2    1 CU1
END   
HET    CUA              2
HETNAM     CUA DINUCLEAR COPPER ION
FORMUL      CUA    Cu2

RESIDUE   CUB     20
CONECT      C3Z    4 C2Z  C4Z  H31  H32
CONECT      C2Z    4 C3Z  C1Z  H21  H22
CONECT      C1Z    4 C2Z  NZ   H11  H12
CONECT      NZ     3 C1Z  CU   CZ
CONECT      CU     1 NZ
CONECT      MO     4 S    CZ   OM2  OM1
CONECT      S      2 MO   CZ
CONECT      CZ     4 NZ   MO   S    OM2
CONECT      OM2    2 MO   CZ
CONECT      C4Z    4 C3Z  H41  H42  H43
CONECT      OM1    1 MO
CONECT      H31    1 C3Z
CONECT      H32    1 C3Z
CONECT      H21    1 C2Z
CONECT      H22    1 C2Z
CONECT      H11    1 C1Z
CONECT      H12    1 C1Z
CONECT      H41    1 C4Z
CONECT      H42    1 C4Z
CONECT      H43    1 C4Z
END   
HET    CUB             20
HETNAM     CUB CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
FORMUL      CUB    C5 H9 Cu1 Mo1 N1 O2 S1 5+

RESIDUE   CUC     26
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 CA   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOXT    1 OXT
END   
HET    CUC             26
HETNAM     CUC CYCLOHEXYLGLYCYL 
FORMUL      CUC    C8 H15 N1 O2

RESIDUE   CUD     24
CONECT      C2     3 N1   N3   O2
CONECT      C4     3 C5   N4   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   N1   HB   HBA
CONECT      N1     3 C2   C6   CB
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C2   C4
CONECT      O2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    CUD             24
HETNAM     CUD 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine
FORMUL      CUD    C7 H10 N4 O3

RESIDUE   CUE     28
CONECT      OAA    1 CAN
CONECT      OAB    2 CAL  H1
CONECT      OAC    2 CAM  H2
CONECT      CAD    3 CAF  CAL  H3
CONECT      CAE    3 CAG  CAM  H4
CONECT      CAF    3 CAD  CAQ  H5
CONECT      CAG    3 CAE  CAR  H6
CONECT      CAH    3 CAL  CAO  H7
CONECT      CAI    3 CAM  CAP  H8
CONECT      OAJ    2 CAN  CAO
CONECT      OAK    2 CAP  CAS
CONECT      CAL    3 OAB  CAD  CAH
CONECT      CAM    3 OAC  CAE  CAI
CONECT      CAN    3 OAA  OAJ  CAT
CONECT      CAO    3 CAH  OAJ  CAQ
CONECT      CAP    3 CAI  OAK  CAR
CONECT      CAQ    3 CAF  CAO  CAS
CONECT      CAR    3 CAG  CAP  CAT
CONECT      CAS    3 OAK  CAQ  CAT
CONECT      CAT    3 CAN  CAR  CAS
CONECT      H1     1 OAB
CONECT      H2     1 OAC
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAG
CONECT      H7     1 CAH
CONECT      H8     1 CAI
END   
HET    CUE             28
HETSYN     CUE 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
HETNAM     CUE Coumestrol
FORMUL      CUE    C15 H8 O5

RESIDUE   CUF     83
CONECT      C1     3 O1   C2   C6
CONECT      F1     1 C11
CONECT      N1     3 CU1  C7   C8
CONECT      O1     2 C1   CU1
CONECT      CU1    4 N1   O1   N2   O2
CONECT      C2     3 C1   C3   H1
CONECT      F2     1 C10
CONECT      N2     3 CU1  C13  C14
CONECT      O2     2 CU1  C20
CONECT      C3     3 C2   O3   C4
CONECT      N3     3 C22  C23  C27
CONECT      O3     2 C3   C21
CONECT      C4     3 C3   C5   H2
CONECT      N4     3 C29  C30  C34
CONECT      O4     2 C18  C28
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 N1   C6   H4
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 F2   C9   C11
CONECT      C11    3 F1   C10  C12
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 N2   C8   C12
CONECT      C14    3 N2   C15  H7
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 O4   C17  C19
CONECT      C19    3 C18  C20  H10
CONECT      C20    3 O2   C15  C19
CONECT      C21    4 O3   C22  H11  H12
CONECT      C22    4 N3   C21  H13  H14
CONECT      C23    4 N3   C24  H15  H16
CONECT      C24    4 C23  C25  H17  H18
CONECT      C25    4 C24  C26  H19  H20
CONECT      C26    4 C25  C27  H21  H22
CONECT      C27    4 N3   C26  H23  H24
CONECT      C28    4 O4   C29  H25  H26
CONECT      C29    4 N4   C28  H27  H28
CONECT      C30    4 N4   C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C31  C33  H33  H34
CONECT      C33    4 C32  C34  H35  H36
CONECT      C34    4 N4   C33  H37  H38
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C7
CONECT      H5     1 C9
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
END   
HET    CUF             83
HETSYN     CUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5
HETSYN   2 CUF -difluoro-1,2-phenylenediamine-Copper (II)
HETNAM     CUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa
HETNAM   2 CUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol
HETNAM   3 CUF ato-kappaO}(2-)]copper (II)
FORMUL      CUF    C34 H38 Cu1 F2 N4 O4

RESIDUE   CUK      6
CONECT      S1     4 CU1  CU2  CU3  CU4
CONECT      CU1    2 S1   S2
CONECT      S2     2 CU1  CU4
CONECT      CU2    1 S1
CONECT      CU3    1 S1
CONECT      CU4    2 S1   S2
END   
HET    CUK              6
HETNAM     CUK [4Cu:2S] cluster
FORMUL      CUK    Cu4 S2

RESIDUE   CUL      3
CONECT      CU     2 CL1  CL2
CONECT      CL1    1 CU
CONECT      CL2    1 CU
END   
HET    CUL              3
HETNAM     CUL COPPER (II) CHLORIDE
FORMUL      CUL    Cl2 Cu1

RESIDUE   CUM      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUM              6
HETNAM     CUM CU(I)-S-MO(VI)(=O)OH CLUSTER
FORMUL      CUM    Cu1 H1 Mo1 O2 S1 7+

RESIDUE   CUN      6
CONECT      CU     1 S
CONECT      S      2 CU   MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    2 MO   HO2
CONECT      OM1    1 MO
CONECT      HO2    1 OM2
END   
HET    CUN              6
HETNAM     CUN CU(I)-S-MO(IV)(=O)OH CLUSTER
FORMUL      CUN    Cu1 H1 Mo1 O2 S1 5+

RESIDUE   CUO      4
CONECT      CU1    2 O1   O2
CONECT      CU2    2 O1   O2
CONECT      O1     2 CU1  CU2
CONECT      O2     2 CU1  CU2
END   
HET    CUO              4
HETSYN     CUO CU-O2-CU LINKAGE
HETNAM     CUO CU2-O2 CLUSTER
FORMUL      CUO    Cu2 O2

RESIDUE   CUP     34
CONECT      O3     1 C8
CONECT      C8     3 O3   O2   C9
CONECT      O2     2 C8   CU1
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    CUP             34
HETNAM     CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II)
FORMUL      CUP    C16 H13 Cu1 N1 O3

RESIDUE   CUS     33
CONECT      O2     2 C8   CU1
CONECT      C8     3 O2   O3   C9
CONECT      O3     1 C8
CONECT      C9     4 C8   C10  N1   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C16  C12  H11
CONECT      C16    4 C11 H161 H162 H163
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C9   CU1  C1
CONECT      CU1    3 O2   N1   O1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O1   C6
CONECT      O1     2 CU1  C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
END   
HET    CUS             33
HETNAM     CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)
FORMUL      CUS    C13 H15 Cu1 N1 O3

RESIDUE   CUZ      5
CONECT      CU1    3 CU3  CU4  S1
CONECT      CU2    3 CU3  CU4  S1
CONECT      CU3    4 CU1  CU2  CU4  S1
CONECT      CU4    4 CU1  CU2  CU3  S1
CONECT      S1     4 CU1  CU2  CU3  CU4
END   
HET    CUZ              5
HETNAM     CUZ (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
FORMUL      CUZ    Cu4 S1

RESIDUE   CV1     57
CONECT      N1     3 C2   C6   C1D
CONECT      BR1    1 C8
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 BR1  N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H1B
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA   H2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H1'    1 C1'
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
END   
HET    CV1             57
HETSYN     CV1 8-BROMO-CYCLIC-ADP-RIBOSE
HETNAM     CV1 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,
HETNAM   2 CV1 15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1
HETNAM   3 CV1 -azonia-8,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^
HETNAM   4 CV1 .0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate
HETNAM   5 CV1  8,10-dioxide
FORMUL      CV1    C15 H21 Br1 N5 O13 P2 1+

RESIDUE   CVB     23
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  CP4 HC31
CONECT      CP4    3 CP3  CX1  CP5
CONECT      CX1    3 CP4  CX2 HX11
CONECT      CX2    3 CX1  CX3 HX21
CONECT      CX3    3 CX2  OX1  OX2
CONECT      OX1    2 CX3  H11
CONECT      OX2    1 CX3
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC31    1 CP3
CONECT     HX11    1 CX1
CONECT     HX21    1 CX2
CONECT      H11    1 OX1
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    CVB             23
HETNAM     CVB 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
FORMUL      CVB    C9 H9 B1 O4

RESIDUE   CVD     56
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   C15  HA
CONECT      C2     4 C1   O2  H21C H22C
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C14  C4
CONECT      C14    3 C3   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C6   H12
CONECT      C6     3 C12  C4   N1
CONECT      C4     3 C3   C6   C5
CONECT      C5     3 C4   C8   C7
CONECT      C8     3 C5   C11  H8
CONECT      C11    3 C8   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C7   H91
CONECT      C7     3 C5   C9   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C15    4 C1   N2  H151 H152
CONECT      N2     3 C15  C16  H2
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  C18
CONECT      C18    3 O3   C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  O4
CONECT      O4     2 C19  C24
CONECT      C24    4 O4  H241 H242 H243
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H2     1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN1    1 N1
END   
HET    CVD             56
HETSYN     CVD CARVEDILOL
HETNAM     CVD (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETH
HETNAM   2 CVD YLAMINO]PROPAN-2-OL
FORMUL      CVD    C24 H26 N2 O4

RESIDUE   CVI     58
CONECT      C1     3 C2   C8   C14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      C24    4 N3  H241 H242 H243
CONECT      C25    4 N3  H251 H252 H253
CONECT      N1     3 C5   C20  C21
CONECT      N2     3 C11  C22  C23
CONECT      N3     3 C17  C24  C25
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    CVI             58
HETNAM     CVI CRYSTAL VIOLET
FORMUL      CVI    C25 H30 N3 1+

RESIDUE   CVM     73
CONECT      C1     4 C2   O12 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C6  H41C H42C
CONECT      C6     4 C4   C7   C11  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      O12    2 C1   C13
CONECT      C13    4 O12  O14  C18  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17  O23  H16
CONECT      C17    4 C16  C18  O21  H17
CONECT      C18    4 C13  C17  O22  H18
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    2 C17  H21
CONECT      O22    2 C18  H22
CONECT      O23    2 C16  C24
CONECT      C24    4 O23  O25  C29  H24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  C30  H26
CONECT      C27    4 C26  C28  O32  H27
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C24  C28  O34  H29
CONECT      C30    4 C26  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      O32    2 C27  H32
CONECT      O33    2 C28  H33
CONECT      O34    2 C29  H34
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H21    1 O21
CONECT      H22    1 O22
CONECT      H20    1 O20
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H28    1 C28
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H34    1 O34
CONECT      H31    1 O31
END   
HET    CVM             73
HETSYN     CVM 4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLU
HETSYN   2 CVM COPYRANOSIDE
HETNAM     CVM CYMAL-4
FORMUL      CVM    C22 H40 O11

RESIDUE   CVR     58
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     2 C6   HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5D
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      C1D    4 N1   C2D  C4X  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4D    4 C3D  C4X  C5D  H4D
CONECT      C4X    4 C1D  C4D  H4X H4XA
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PB   C5D
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2B    1 O2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT      H4D    1 C4D
CONECT      H4X    1 C4X
CONECT     H4XA    1 C4X
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
END   
HET    CVR             58
HETNAM     CVR Cyclic adenosine 5'-diphosphocarbocyclic ribose
FORMUL      CVR    C16 H23 N5 O12 P2

RESIDUE   CVU     24
CONECT      C5     4 C4   O5   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      O2     1 C2
CONECT      C2     3 C3   O2   C1
CONECT      O5     2 C5   HO5
CONECT      C1     4 C2   O1   H1   HC1
CONECT      O1     2 C1   HO1
CONECT      C6     4 C5   H61  H62  O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      O6     2 C6   HO6
CONECT      HO6    1 O6
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HC1    1 C1
END   
HET    CVU             24
HETNAM     CVU L-Fuculose open form
FORMUL      CVU    C6 H12 O6

RESIDUE   CVX     22
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   O3  H21C H22C
CONECT      O3     2 C2   P
CONECT      P      4 O3   C1   O2   OX0
CONECT      C1     4 P   H11C H12C H13C
CONECT      O2     1 P
CONECT      OX0    2 P    HX0
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
xxCONECT      HX0    1 OX0
END   
HET    CVX             22
HETNAM     CVX O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      CVX    C5 H13 O3 P1

RESIDUE   CW1     98
CONECT      OAH    1 CAL
CONECT      CAL    3 OAH  OAX  HAL
CONECT      OAX    2 CAL  CAN
CONECT      CAN    4 OAX  CAQ  HAN HANA
CONECT      CAQ    4 CAN  CBR  HAQ HAQA
CONECT      CBR    4 CAQ  CAG  OBC  CBM
CONECT      CAG    4 CBR  HAG HAGA HAGB
CONECT      OBC    2 CBR  CBT
CONECT      CBT    4 OBC  CBK  OBB  CBN
CONECT      CBK    4 CBT  OAY  CAT  HBK
CONECT      OAY    2 CBK  CBL
CONECT      CAT    4 CBK  OAV  HAT HATA
CONECT      OAV    2 CAT  CAA
CONECT      CAA    4 OAV  HAA HAAA HAAB
CONECT      OBB    2 CBT  CBM
CONECT      CBM    4 CBR  OBB  OAZ  HBM
CONECT      OAZ    2 CBM  CBN
CONECT      CBN    4 CBT  OAZ  CBI  HBN
CONECT      CBI    4 CBN  OAI  CBL  HBI
CONECT      OAI    2 CBI HOAI
CONECT      CBL    4 OAY  CBI  OBA  HBL
CONECT      OBA    2 CBL  CBQ
CONECT      CBQ    4 OBA  CBF  CBJ  HBQ
CONECT      CBF    3 CBQ  CBD  CBO
CONECT      CBD    3 CBF  CBG  CAO
CONECT      CBG    4 CBD  CAD  CAC  HBG
CONECT      CAD    4 CBG  HAD HADA HADB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAO    4 CBD  CAP  HAO HAOA
CONECT      CAP    4 CAO  CBO  HAP HAPA
CONECT      CBO    4 CBF  CAP  CAF  CAM
CONECT      CAF    4 CBO  HAF HAFA HAFB
CONECT      CAM    3 CBO  CBE  HAM
CONECT      CBE    3 CAM  CBS  CBP
CONECT      CBS    4 CBE  CAU  OAK  CAS
CONECT      CAU    4 CBS  OAW  HAU HAUA
CONECT      OAW    2 CAU  CAB
CONECT      CAB    4 OAW  HAB HABA HABB
CONECT      OAK    2 CBS HOAK
CONECT      CAS    4 CBS  CAR  HAS HASA
CONECT      CAR    4 CAS  CBP  HAR HARA
CONECT      CBP    4 CBE  CAR  CBH  HBP
CONECT      CBH    4 CBP  CAE  CBJ  HBH
CONECT      CAE    4 CBH  HAE HAEA HAEB
CONECT      CBJ    4 CBQ  CBH  OAJ  HBJ
CONECT      OAJ    2 CBJ HOAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HBK    1 CBK
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBI    1 CBI
CONECT     HOAI    1 OAI
CONECT      HBL    1 CBL
CONECT      HBQ    1 CBQ
CONECT      HBG    1 CBG
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAM    1 CAM
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAK    1 OAK
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBP    1 CBP
CONECT      HBH    1 CBH
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HBJ    1 CBJ
CONECT     HOAJ    1 OAJ
END   
HET    CW1             98
HETNAM     CW1 Cotylenin A
FORMUL      CW1    C34 H52 O12

RESIDUE   CW7     94
CONECT      C1     4 O1   CBG  H1   H1A
CONECT      O1     2 C1   CBG
CONECT      CAA    3 CAB  HAA HAAA
CONECT      CAB    3 CAA  CAC  CAO
CONECT      CAC    4 CAB  CAD  CAG  HAC
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  CBO  OBR
CONECT      CAG    4 CAC  CAF  CAH  HAG
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAM  CBN
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    3 CAK  CAM  CBK
CONECT      CAM    3 CAI  CAL  CAN
CONECT      CAN    4 CAM  CAO  OAQ  HAN
CONECT      CAO    4 CAB  CAN  OAP  HAO
CONECT      OAP    2 CAO HOAP
CONECT      OAQ    2 CAN  CAR
CONECT      CAR    4 OAQ  CAS  OAW  HAR
CONECT      CAS    4 CAR  CAT  OBJ  H21
CONECT      CAT    4 CAS  CAU  OBC  HAT
CONECT      CAU    4 CAT  CAV  OBA  OBE
CONECT      CAV    4 CAU  OAW  CAX  HAV
CONECT      OAW    2 CAR  CAV
CONECT      CAX    4 CAV  OAY  HAX HAXA
CONECT      OAY    2 CAX  CAZ
CONECT      CAZ    4 OAY  HAZ HAZA HAZB
CONECT      OBA    2 CAU  CBB
CONECT      CBB    4 OBA  OBC  CBD  HBB
CONECT      OBC    2 CAT  CBB
CONECT      CBD    4 CBB  OBE  CBF  CBG
CONECT      OBE    2 CAU  CBD
CONECT      CBF    4 CBD  HBF HBFA HBFB
CONECT      CBG    4 C1   O1   CBD  HBG
CONECT      OBJ    2 CAS  H34
CONECT      CBK    4 CAL  CBL  CBM  HBK
CONECT      CBL    4 CBK  HBL HBLA HBLB
CONECT      CBM    4 CBK  HBM HBMA HBMB
CONECT      CBN    4 CAI  HBN HBNA HBNB
CONECT      CBO    4 CAF  OBP  HBO HBOA
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  HBQ HBQA HBQB
CONECT      OBR    2 CAF HOBR
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HOAP    1 OAP
CONECT      HAR    1 CAR
CONECT      H21    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBG    1 CBG
CONECT      H34    1 OBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HBLB    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT     HBMB    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HBNB    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT     HOBR    1 OBR
END   
HET    CW7             94
HETSYN     CW7 (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hy
HETSYN   2 CW7 droxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3
HETSYN   3 CW7 ,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-
HETSYN   4 CW7 1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-y
HETSYN   5 CW7 l)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta
HETSYN   6 CW7 [a,d][8]annulene-1,5-diol
HETNAM     CW7 Cotylenin A
FORMUL      CW7    C33 H50 O11

RESIDUE   CWB     47
CONECT      O13    1 C12
CONECT      C12    3 O13  C14  N11
CONECT      C14    3 C12  C23  N15
CONECT      C23    3 C14  C22  C18
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N16
CONECT      N16    3 C18  C17  N15
CONECT      C17    4 N16 H171 H172 H173
CONECT      N15    2 C14  N16
CONECT      N11    3 C12  C09  H11
CONECT      C09    4 N11  C10  C08  H09
CONECT      C10    4 C09  C03 H101 H102
CONECT      C03    4 C10  N02  C04  H03
CONECT      C08    4 C09  C07 H081 H082
CONECT      C07    4 C08  N02  C06  H07
CONECT      N02    3 C03  C07  C01
CONECT      C01    4 N02 H011 H012 H013
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    4 C06  C04 H051 H052
CONECT      C04    4 C03  C05 H041 H042
CONECT      H11    1 N11
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H03    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
END   
HET    CWB             47
HETSYN     CWB GRANISETRON
HETNAM     CWB 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3
HETNAM   2 CWB -yl]indazole-3-carboxamide
FORMUL      CWB    C18 H24 N4 O1

RESIDUE   CWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   HN8 HN8A
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9   H81
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H81    1 O92
END   
HET    CWD             23
HETSYN     CWD chlorowillardiine
HETNAM     CWD 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-
HETNAM   2 CWD alanine
FORMUL      CWD    C7 H8 Cl1 N3 O4

RESIDUE   CWR     19
CONECT      C1     4 N2   N3   H11  H12
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      OXT    2 C3   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HXT    1 OXT
CONECT     HB23    1 CB2
END   
HET    CWR             19
HETSYN     CWR (ALA-SER-GLY) CHROMOPHORE
HETNAM     CWR (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic aci
HETNAM   2 CWR d
FORMUL      CWR    C6 H8 N2 O3

RESIDUE   CWS     21
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      C11    4 C6  H111 H112 H113
CONECT      NA4    3 C4  HA41 HA42
CONECT      H2     1 C2
CONECT     HA41    1 NA4
CONECT     HA42    1 NA4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
END   
HET    CWS             21
HETNAM     CWS 6-METHYLQUINAZOLIN-4-AMINE
FORMUL      CWS    C9 H9 N3

RESIDUE   CWT     38
CONECT      CAA    4 CAF HAA1 HAA2 HAA3
CONECT      CAE    4 CAF HAE1 HAE2 HAE3
CONECT      CAF    4 CAA  CAE  NAG  HAF
CONECT      NAG    3 CAF  CAH  HAG
CONECT      CAH    3 NAG  NAI  NAL
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  CAN
CONECT      CAK    3 CAJ  NAL  OAM
CONECT      NAL    3 CAH  CAK  C21
CONECT      OAM    1 CAK
CONECT      CAN    3 CAJ  CAO  HAN
CONECT      CAO    3 CAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  OAU
CONECT      CAR    3 CAQ  CAS  OAW
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAO  CAS  HAT
CONECT      C21    4 NAL H211 H212 H213
CONECT      OAU    2 CAQ  CAV
CONECT      CAV    4 OAU  OAW HAV1 HAV2
CONECT      OAW    2 CAR  CAV
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAG    1 NAG
CONECT      HAN    1 CAN
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
END   
HET    CWT             38
HETSYN     CWT Leucettine L4
HETNAM     CWT (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(pr
HETNAM   2 CWT opan-2-ylamino)imidazol-4-one
FORMUL      CWT    C15 H17 N3 O3

RESIDUE   CWU     39
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C14
CONECT      C9     3 C4   C8   C16
CONECT      C10    3 C5   C7   C18
CONECT      C11    3 C6   C12  O21
CONECT      C12    3 C7   C11  O22
CONECT      C13    3 C7   O19  O20
CONECT      C14    4 C8   C17 H141 H142
CONECT      C15    4 O21  O22 H151 H152
CONECT      C16    4 C9   C17  C18  H16
CONECT      C17    4 C14  C16  O23  H17
CONECT      C18    4 C10  C16 H181 H182
CONECT      O19    2 C13  H19
CONECT      O20    1 C13
CONECT      O21    2 C11  C15
CONECT      O22    2 C12  C15
CONECT      O23    2 C17  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
CONECT      H17    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 O23
END   
HET    CWU             39
HETNAM     CWU 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl
HETNAM   2 CWU ]-1,3-benzodioxole-4-carboxylic acid
FORMUL      CWU    C18 H16 O5

RESIDUE   CX1     80
CONECT      C40    3 C41  C39  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  O47  C43
CONECT      O47    2 C42 HO47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C39  H44
CONECT      C39    3 C40  C44  C24
CONECT      C24    4 C39  C23  H24 H24A
CONECT      C23    4 C24  C25  N22  H23
CONECT      C25    3 C23  O26  O27
CONECT      O26    2 C25 HO26
CONECT      O27    1 C25
CONECT      N22    3 C23  C20 HN22
CONECT      C20    3 N22  O21  C18
CONECT      O21    1 C20
CONECT      C18    4 C20  C19  N16  H18
CONECT      C19    4 C18  C33  H19 H19A
CONECT      C33    3 C19  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      N16    3 C18  C17  C14
CONECT      C17    4 N16  H17 H17A H17B
CONECT      C14    3 N16  O15  C12
CONECT      O15    1 C14
CONECT      C12    4 C14  C13  N10  H12
CONECT      C13    4 C12  C28  H13 H13A
CONECT      C28    3 C13  C29  N32
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 N30  N32  H31
CONECT      N32    2 C28  C31
CONECT      N10    3 C12  C9  HN10
CONECT      C9     3 N10  O11  O8
CONECT      O11    1 C9
CONECT      O8     2 C9   C7
CONECT      C7     4 O8   C5   H7   H7A
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HO47    1 O47
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT     HN22    1 N22
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     HN10    1 N10
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN30    1 N30
END   
HET    CX1             80
HETNAM     CX1 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylala
HETNAM   2 CX1 nyl-L-tyrosine
FORMUL      CX1    C33 H35 N5 O7

RESIDUE   CX2     42
CONECT      P      4 N4'  O5'  OP1  OP3
CONECT      S      2 C8'  HS
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      N4'    3 P    C7' HN4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7'    4 N4'  C8'  H7' H7'A
CONECT      C8'    4 S    C7'  H8' H8'A
CONECT      OP1    1 P
CONECT      HS     1 S
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    CX2             42
HETNAM     CX2 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosp
HETNAM   2 CX2 horyl}cytidine
FORMUL      CX2    C11 H19 N4 O6 P1 S1

RESIDUE   CX4     28
CONECT      CAF    4 CAG  CAP  HAF HAFA
CONECT      CAG    4 CAF  CAP  HAG HAGA
CONECT      CAP    4 CAF  CAG  CAH  HAP
CONECT      CAH    4 CAP  NAK  HAH HAHA
CONECT      NAK    3 CAH  C6  HNAK
CONECT      C6     3 NAK  C5   N1
CONECT      C5     3 C6   CAD  C4
CONECT      CAD    3 C5   CAB  HAD
CONECT      CAB    3 CAD  CAL  HAB
CONECT      CAL    3 CAB CLAA  CAE
CONECT     CLAA    1 CAL
CONECT      CAE    3 CAL  C4   HAE
CONECT      C4     3 C5   CAE  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAP    1 CAP
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAK    1 NAK
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      H2     1 C2
END   
HET    CX4             28
HETNAM     CX4 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
FORMUL      CX4    C12 H12 Cl1 N3

RESIDUE   CX5     33
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C6     3 C4   C5   N1
CONECT      C7     3 C8   N1   H4
CONECT      C8     3 C7   N2   H5
CONECT      C9     3 C2   N3   O1
CONECT      C11    4 C10  N3   H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C14    4 C13  C10  H10  H11
CONECT      C5     3 C1   C6   N2
CONECT      N1     2 C6   C7
CONECT      N2     2 C8   C5
CONECT      C10    4 C11  C14  H12  H13
CONECT      N3     3 C9   C11  C12
CONECT      C12    4 C13  N3   H14  H15
CONECT      O1     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
END   
HET    CX5             33
HETNAM     CX5 piperidin-1-yl(quinoxalin-6-yl)methanone
FORMUL      CX5    C14 H15 N3 O1

RESIDUE   CX6     31
CONECT      O1     2 C1   C7
CONECT      O2     1 C5
CONECT      N1     3 C1   C4   C5
CONECT      C1     4 O1   N1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 O2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 O1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O3
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C6   C10  H11
CONECT      O3     2 C9   C13
CONECT      O4     2 C10  C12
CONECT      C12    4 O4   C13 H121 H122
CONECT      C13    4 O3   C12 H131 H132
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    CX6             31
HETNAM     CX6 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2
HETNAM   2 CX6 ,1-B][1,3]BENZOXAZIN-11-ONE
FORMUL      CX6    C13 H13 N1 O4

RESIDUE   CX9     46
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N1     3 C6   C2   CAK
CONECT      N7     3 C5   CAA  C8
CONECT      C4     3 C5   N9   N3
CONECT      CAA    4 N7   HAA HAAA HAAB
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3   HAC HACA HACB
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAK    4 N1   CAL  HAK HAKA
CONECT      CAL    4 CAK  CA0  HAL HALA
CONECT      CA0    4 CAL  N10  HA0 HA0A
CONECT      N10    3 CA0  CAP  CAR
CONECT      CAP    3 N10  OAF  CAV
CONECT      CAR    3 N10  NAZ  OAH
CONECT      OAF    1 CAP
CONECT      CAV    3 CAP  NAX  CAT
CONECT      NAX    2 CAV  CAJ
CONECT      CAT    3 CAV  NAN  NAZ
CONECT      CAJ    3 NAX  NAN  HAJ
CONECT      NAN    3 CAT  CAJ HNAN
CONECT      NAZ    3 CAR  CAT  CAD
CONECT      CAD    4 NAZ  HAD HADA HADB
CONECT      OAH    1 CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      H8     1 C8
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    CX9             46
HETSYN     CX9 BISDIONIN F; 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,
HETSYN   2 CX9 6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO
HETSYN   3 CX9 -1H-PURINE-2,6-DIONE
HETNAM     CX9 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PRO
HETNAM   2 CX9 PYL]PURINE-2,6-DIONE
FORMUL      CX9    C16 H18 N8 O4

RESIDUE   CXA     28
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14  N17 HC13
CONECT      C14    3 C13  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      N17    3 C13  S18 HN17
CONECT      S18    4 N17  N19  O20  O21
CONECT      N19    3 S18 H191 H192
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC13    1 C13
CONECT     HO15    1 O15
CONECT     HN17    1 N17
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    CXA             28
HETNAM     CXA PHENYLALANINE-N-SULFONAMIDE
FORMUL      CXA    C9 H12 N2 O4 S1

RESIDUE   CXB     28
CONECT      C18    4 O17 H181 H182 H183
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C13    3 N16  C11  C14
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C7   H10
CONECT      C7     4 N10  B    H71  H72
CONECT      B      3 C7   OB1  OB2
CONECT      OB1    2 B    HB1
CONECT      OB2    2 B    HB2
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  H11  H12
CONECT      N19    2 C14  C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HB1    1 OB1
CONECT      HB2    1 OB2
CONECT      H15    1 C15
CONECT      H11    1 N18
CONECT      H12    1 N18
END   
HET    CXB             28
HETNAM     CXB [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]ME
HETNAM   2 CXB THYLBORONIC ACID
FORMUL      CXB    C7 H11 B1 N4 O4 S1

RESIDUE   CXD     38
CONECT      F01    1 C02
CONECT      C02    3 F01  C03  C18
CONECT      C03    3 C02  C04  C14
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  H05
CONECT      C06    3 N05  O07  C08
CONECT      O07    1 C06
CONECT      C08    3 C06  N09  C12
CONECT      N09    3 C08  C10  H09
CONECT      C10    3 N09  N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 C08  N11  CL1
CONECT      CL1    1 C12
CONECT      C14    3 C03  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  CL2  C18
CONECT      CL2    1 C16
CONECT      C18    3 C02  C16  O19
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CL3  C24
CONECT      CL3    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C28  C26
CONECT      C28    3 C20  C25  H28
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H14    1 C14
CONECT      H05    1 N05
CONECT      H09    1 N09
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H24    1 C24
END   
HET    CXD             38
HETNAM     CXD 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen
HETNAM   2 CXD oxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxam
HETNAM   3 CXD ide
FORMUL      CXD    C18 H10 Cl3 F1 N4 O2

RESIDUE   CXE     68
CONECT      C1     4 C2  H011 H012 H013
CONECT      C2     4 C1   C3  H021 H022
CONECT      C3     4 C2   C4  H031 H032
CONECT      C4     4 C3   C5  H041 H042
CONECT      C5     4 C4   C6  H051 H052
CONECT      C6     4 C5   C7  H061 H062
CONECT      C7     4 C6   C8  H071 H072
CONECT      C8     4 C7   C9  H081 H082
CONECT      C9     4 C8   C10 H091 H092
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  H26
CONECT     H011    1 C1
CONECT     H012    1 C1
CONECT     H013    1 C1
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H051    1 C5
CONECT     H052    1 C5
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H081    1 C8
CONECT     H082    1 C8
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 O26
END   
HET    CXE             68
HETNAM     CXE PENTAETHYLENE GLYCOL MONODECYL ETHER
FORMUL      CXE    C20 H42 O6

RESIDUE   CXF     22
CONECT      C1     4 C2   C6   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 N8   O9   H7
CONECT      O9     1 C7
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN8    1 N8
CONECT      H7     1 C7
END   
HET    CXF             22
HETNAM     CXF CYCLOHEXYLFORMAMIDE
FORMUL      CXF    C7 H13 N1 O1

RESIDUE   CXG    106
CONECT      CAA    4 C1   C24 HAA1 HAA2
CONECT      CBK    3 OAI  N    C1
CONECT      OAI    1 CBK
CONECT      N      3 CBK  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CAE  CG2
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CAE    4 CB  HAE1 HAE2 HAE3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    C9   HBG
CONECT      CBA    4 CBO  C1  HBA1 HBA2
CONECT      CBO    3 CBA  CAT  CAU
CONECT      CAT    3 CBO  CAP  HAT
CONECT      CAP    3 CAT  CAN  HAP
CONECT      CAN    3 CAP  CAQ  HAN
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 CBO  CAQ  HAU
CONECT      OAM    2 C1   HAM
CONECT      CBC    4 NBW  C24 HBC1 HBC2
CONECT      NBW    3 CBC  NBH  CBB
CONECT      NBH    3 NBW  CBN  HBH
CONECT      CBN    3 NBH  OAL  CBV
CONECT      OAL    1 CBN
CONECT      CBV    4 CBN  CBY  NBF  HBV
CONECT      CBY    4 CBV  CAF  CAG  CAH
CONECT      CAF    4 CBY HAF1 HAF2 HAF3
CONECT      CAG    4 CBY HAG1 HAG2 HAG3
CONECT      CAH    4 CBY HAH1 HAH2 HAH3
CONECT      NBF    3 CBV  CBL  HBF
CONECT      CBL    3 NBF  OAJ  OBJ
CONECT      OAJ    1 CBL
CONECT      OBJ    2 CBL  CAB
CONECT      CAB    4 OBJ HAB1 HAB2 HAB3
CONECT      CBB    4 NBW  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAW  CAX
CONECT      CAW    3 CBP  CAY  HAW
CONECT      CAY    3 CAW  CBQ  HAY
CONECT      CAX    3 CBP  CAZ  HAX
CONECT      CAZ    3 CAX  CBQ  HAZ
CONECT      CBQ    3 CAY  CAZ  CBR
CONECT      CBR    3 CBQ  CAV  C53
CONECT      CAV    3 CBR  CAR  HAV
CONECT      C1     4 CAA  CBK  CBA  OAM
CONECT      CAR    3 CAV  CAO  HAR
CONECT      C9     4 NBG H91C H92C H93C
CONECT      CAO    3 CAR  CAS  HAO
CONECT      C24    4 CAA  CBC H241 H242
CONECT      CAS    3 CAO  C53  HAS
CONECT      C53    3 CBR  CAS  H53
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBG    1 NBG
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAM    1 OAM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBH    1 NBH
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBV    1 CBV
CONECT      HBF    1 NBF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      H53    1 C53
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
END   
HET    CXG            106
HETNAM     CXG METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY
HETNAM   2 CXG LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY
HETNAM   3 CXG LMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3
HETNAM   4 CXG ,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
FORMUL      CXG    C40 H55 N5 O6

RESIDUE   CXL     19
CONECT      C1     4 C2   C6   O    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      O      2 C1   HO
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO     1 O
END   
HET    CXL             19
HETNAM     CXL CYCLOHEXANOL
FORMUL      CXL    C6 H12 O1

RESIDUE   CXM     23
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     3 N    ON1  ON2
CONECT      ON1    1 CN
CONECT      ON2    2 CN   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO2    1 ON2
CONECT      HXT    1 OXT
END   
HET    CXM             23
HETNAM     CXM N-CARBOXYMETHIONINE
FORMUL      CXM    C6 H11 N1 O4 S1

RESIDUE   CXN     47
CONECT      C1     3 O1   C2   N7
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N7   S4   H3
CONECT      N7     3 C1   C3   C6
CONECT      C6     4 N7   C8   C5   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    2 C8   H81
CONECT      O82    1 C8
CONECT      C5     4 C6   C51  C52  S4
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      S4     2 C3   C5
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      N25    2 O24  C26
CONECT      O24    2 N25  C23
CONECT      C23    3 C22  O24  C27
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23 H271 H272 H273
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  CL   C30
CONECT      CL     1 C29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 O81
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HN2    1 N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    CXN             47
HETSYN     CXN [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
HETNAM     CXN CLOXACILLIN
FORMUL      CXN    C19 H18 Cl1 N3 O5 S1

RESIDUE   CXO     16
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     3 C2   C6   O1
CONECT      O1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CXO             16
HETNAM     CXO CYCLOHEXANE-1,2-DIONE
FORMUL      CXO    C6 H8 O2

RESIDUE   CXP     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
END   
HET    CXP             27
HETNAM     CXP CYCLOHEXANE PROPIONIC ACID
FORMUL      CXP    C9 H16 O2

RESIDUE   CXR     56
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O3A  O1B  O5D
CONECT      O3A    2 PB   PA
CONECT      O1B    2 PB   H1B
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D  H11  H12
CONECT      C4D    4 C5D  C3D  O4D  H4'
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D  H2
CONECT      C2D    4 C3D  O2D  C1D  H1
CONECT      O2D    2 C2D  H2'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H1'
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   N6   C5
CONECT      N6     2 C6   HN6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  C4'  O3'  H6
CONECT      C4'    4 O4'  C3'  C5'  H5
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O3A  O5'  O2A  O1A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   H1A
CONECT      HN6    1 N6
CONECT      O3'    2 C3'  H7
xxCONECT      H1B    1 O1B
CONECT      H11    1 C5D
CONECT      H12    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
CONECT      H2     1 O3D
CONECT      H1     1 C2D
CONECT      H2'    1 O2D
CONECT      H1'    1 C1D
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H6     1 C3'
CONECT      H5     1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
CONECT      H7     1 O3'
END   
HET    CXR             56
HETSYN     CXR CYCLIC ADP-RIBOSE
HETNAM     CXR CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE
FORMUL      CXR    C15 H21 N5 O13 P2

RESIDUE   CXS     33
CONECT      S      4 O1   O2   O3   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N    H31  H32
CONECT      N      3 C3   C4   HN
CONECT      C4     4 N    C5   C9   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C4   C8   H91  H92
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    CXS             33
HETNAM     CXS 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
FORMUL      CXS    C9 H19 N1 O3 S1

RESIDUE   CXT     97
CONECT      C1     4 C2   O1   O2   H1
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     4 C2   C4   O4   H3
CONECT      C4     4 C3   C5   O5   H4
CONECT      C5     4 C4   C6   O1   H5
CONECT      C6     4 C5   O12  H61  H62
CONECT      C7     3 C8   O3   O13
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   C5
CONECT      O2     2 C1   C22
CONECT      O3     2 C2   C7
CONECT      O13    1 C7
CONECT      O4     2 C3   S1
CONECT      S1     4 O4   O6   O7   O8
CONECT      O6     2 S1   H6
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      O5     2 C4   S2
CONECT      S2     4 O5   O9   O10  O11
CONECT      O9     1 S2
CONECT      O10    2 S2   H10
CONECT      O11    1 S2
CONECT      O12    2 C6  H121
CONECT      C21    4 C22  C30 H211 H212
CONECT      C22    4 O2   C21  C23  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C37  C38
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C34  C35
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C21  C25  C29  C39
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C36  H33
CONECT      C34    4 C28  C33 H341 H342
CONECT      C35    4 C28  C36  O21  H35
CONECT      C36    3 C33  C35  C40
CONECT      C37    3 C24  O22  O23
CONECT      O22    2 C37  HB
CONECT      O23    1 C37
CONECT      C38    3 C24  O24  O25
CONECT      O24    2 C38  H24
CONECT      O25    1 C38
CONECT      C39    4 C30 H391 H392 H393
CONECT      C40    3 C36 H401 H402
CONECT      O21    2 C35  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 O6
CONECT      H10    1 O10
CONECT     H121    1 O12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      HB     1 O22
CONECT      H24    1 O24
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H21    1 O21
END   
HET    CXT             97
HETNAM     CXT CARBOXYATRACTYLOSIDE
FORMUL      CXT    C31 H46 O18 S2

RESIDUE   CXU     49
CONECT      CL     1 C29
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C51  C52
CONECT      C6     4 C5   N7   C8   H6
CONECT      N7     3 C3   C6   HN7
CONECT      C8     3 C6   O81  O82
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  N25
CONECT      N25    2 O24  C26
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 CL   C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C51    4 C5   H51 H51A H51B
CONECT      C52    4 C5   H52 H52A H52B
CONECT      O81    2 C8  HO81
CONECT      O82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT     HO81    1 O81
END   
HET    CXU             49
HETSYN     CXU (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox
HETSYN   2 CXU azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-
HETSYN   3 CXU thiazolidine-4-carboxylic acid
HETNAM     CXU CLOXACILLIN (OPEN FORM)
FORMUL      CXU    C19 H20 Cl1 N3 O5 S1

RESIDUE   CXV     49
CONECT      CL     1 C29
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C51  C52
CONECT      C6     4 C5   N7   C8   H6
CONECT      N7     3 C3   C6   HN7
CONECT      C8     3 C6   O81  O82
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  N25
CONECT      N25    2 O24  C26
CONECT      C26    3 C22  N25  C28
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 CL   C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C51    4 C5   H51 H51A H51B
CONECT      C52    4 C5   H52 H52A H52B
CONECT      O81    2 C8  HO81
CONECT      O82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT     HO81    1 O81
END   
HET    CXV             49
HETSYN     CXV CLOXACILLIN open form (1R form)
HETNAM     CXV (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-ox
HETNAM   2 CXV azol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-
HETNAM   3 CXV thiazolidine-4-carboxylic acid
FORMUL      CXV    C19 H20 Cl1 N3 O5 S1

RESIDUE   CXW     54
CONECT      O22    2 C22  H1
CONECT      C22    3 O22  C23  C21
CONECT      C23    3 C22  C24  H2
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C24  C26  H4
CONECT      C26    3 C25  C21  H5
CONECT      C21    3 C22  C26  C13
CONECT      C13    4 C21  N12  H6   H7
CONECT      N12    3 C13  C11  H8
CONECT      C11    4 N12  C10  H10  H11
CONECT      C10    4 C11  O09  H12  H13
CONECT      O09    2 C10  C4'
CONECT      C4'    4 O09  C5'  C3'  H14
CONECT      C5'    4 C4'  N1'  H15  H16
CONECT      N1'    3 C5'  C2'  H17
CONECT      C2'    4 N1'  C3'  H19  H20
CONECT      C3'    4 C4'  C2'  C08  H21
CONECT      C08    4 C3'  C06  H22  H23
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H24
CONECT      C04    3 C05  C07  C03
CONECT      C07    4 C04  H25  H26  H27
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H28  H29
CONECT      C03    3 C04  C02  H30
CONECT      H1     1 O22
CONECT      H2     1 C23
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C26
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 N12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 N1'
CONECT      H19    1 C2'
CONECT      H20    1 C2'
CONECT      H21    1 C3'
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C05
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 N02
CONECT      H29    1 N02
CONECT      H30    1 C03
END   
HET    CXW             54
HETNAM     CXW 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methy
HETNAM   2 CXW l]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
FORMUL      CXW    C20 H28 N4 O2

RESIDUE   CXX     45
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     4 C6   C13  H51  H52
CONECT      C6     4 C5   C12  H61  H62
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C13    3 C4   C5   C14
CONECT      C14    3 C1   C13  N1
CONECT      C17    4 C16  N2  H171 H172
CONECT      C18    4 N2  H181 H182 H183
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C6   C11  C7
CONECT      C15    4 C16  N1  H151 H152
CONECT      C16    4 C17  C15 H161 H162
CONECT      C19    4 N2  H191 H192 H193
CONECT      N1     3 C11  C14  C15
CONECT      N2     3 C17  C18  C19
CONECT      CL2    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H52    1 C5
CONECT      H62    1 C6
END   
HET    CXX             45
HETSYN     CXX 3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-d
HETSYN   2 CXX ibenz[b,f]azepine
HETNAM     CXX 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPRO
HETNAM   2 CXX PAN-1-AMINE
FORMUL      CXX    C19 H23 Cl1 N2

RESIDUE   CXY     57
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O1'  O3A
CONECT      O2B    2 PB   H2B
CONECT      O1'    2 PB   C1'
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  H4
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  H7
CONECT      C1D    4 O4D  C2D  N1   H1D
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      N4     3 C4  HN41 HN42
CONECT      O2     1 C2
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5D  H5B
CONECT      O2'    2 C2'  H3
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C4'  H1
CONECT      O5'    2 C1'  C5'
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H4     1 O3D
CONECT      H2D    1 C2D
CONECT      H7     1 O2D
CONECT      H1D    1 C1D
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5D    1 C5'
CONECT      H5B    1 C5'
CONECT      H3     1 O2'
CONECT      H2     1 O3'
CONECT      H1     1 O4'
END   
HET    CXY             57
HETNAM     CXY CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      CXY    C14 H23 N3 O15 P2

RESIDUE   CXZ     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C7   HN1
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N2   H8   H8A
CONECT      N2     3 C8   C9   C12
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    4 C9   O1   H10 H10A
CONECT      O1     2 C10  C11
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 N2   C11  H12 H12A
CONECT      C13    3 C4   N3   C14
CONECT      N3     2 C13  O2
CONECT      O2     2 C3   N3
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  CL
CONECT      C17    3 C16  C18  O4
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  O3
CONECT      O3     2 C19  HO3
CONECT      O4     2 C17  HO4
CONECT      CL     1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    CXZ             47
HETNAM     CXZ 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzis
HETNAM   2 CXZ oxazol-3-yl}benzene-1,3-diol
FORMUL      CXZ    C19 H20 Cl1 N3 O4

RESIDUE   CY0     50
CONECT      CAI    3 CAF  CAX  HAI
CONECT      CAF    3 CAI  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      CAJ    3 CAG  CAX  HAJ
CONECT      CAX    3 CAI  CAJ  NAT
CONECT      NAT    3 CAX  C6   HAT
CONECT      C6     3 NAT  C5   N1
CONECT      C5     3 C6   CAM  C4
CONECT      CAM    3 C5   CAY  HAM
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   CAL
CONECT      CAL    3 C4   CAK  HAL
CONECT      CAK    3 CAL  CAY  HAK
CONECT      CAY    3 CAM  CAK  NAS
CONECT      NAS    3 CAY  CAW  HAS
CONECT      CAW    3 NAS  OAC  CAO
CONECT      OAC    1 CAW
CONECT      CAO    4 CAW  CAN HAO1 HAO2
CONECT      CAN    4 CAO  SAU HAN1 HAN2
CONECT      SAU    2 CAN  CB
CONECT      CB     4 SAU  CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HOT
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAT    1 NAT
CONECT      HAM    1 CAM
CONECT      H2     1 C2
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HOT    1 OXT
END   
HET    CY0             50
HETNAM     CY0 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-C
HETNAM   2 CY0 YSTEINE
FORMUL      CY0    C20 H21 N5 O3 S1

RESIDUE   CY1     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   OAC  CM
CONECT      OAC    1 CZ
CONECT      CM     4 CZ   HM1  HM2  HM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    CY1             24
HETNAM     CY1 ACETAMIDOMETHYLCYSTEINE
FORMUL      CY1    C6 H12 N2 O3 S1

RESIDUE   CY3     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      N1     3 C   HN11 HN12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    CY3             15
HETNAM     CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE
FORMUL      CY3    C3 H8 N2 O1 S1

RESIDUE   CY4     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CA1
CONECT      CA1    3 SG   CA2  OA1
CONECT      CA2    4 CA1  CA3 HA22 HA23
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA32 HA33
CONECT      CA4    4 CA3 HA41 HA42 HA43
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
CONECT      HXT    1 OXT
END   
HET    CY4             25
HETNAM     CY4 S-BUTYRYL-CYSTEIN
FORMUL      CY4    C7 H13 N1 O3 S1

RESIDUE   CY6     82
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     3 C5   O7   C10
CONECT      O7     2 C6   N8
CONECT      N8     2 O7   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C6   C9   H10
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C14  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C40  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C32  C41 H401 H402
CONECT      C41    4 C40  C42  C45  H41
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C45  H44
CONECT      C45    3 C41  N44  O46
CONECT      O46    1 C45
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 N44
END   
HET    CY6             82
HETNAM     CY6 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROL
HETNAM   2 CY6 IDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC
HETNAM   3 CY6 -8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
FORMUL      CY6    C29 H42 N4 O7

RESIDUE   CY7     83
CONECT      CAN    3 CAL  CBK  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  NAZ  HAM
CONECT      NAZ    2 CAM  CBK
CONECT      CBK    3 CAN  NAZ  CAV
CONECT      CAV    4 CBK  OBE HAV1 HAV2
CONECT      OBE    2 CAV  CBN
CONECT      CBN    3 OBE  CBJ  CAP
CONECT      CBJ    3 CBN  CAR  CLA
CONECT      CAR    3 CBJ  CBI  HAR
CONECT      CLA    1 CBJ
CONECT      CAP    3 CBN  CAO  HAP
CONECT      CAO    3 CAP  CBI  HAO
CONECT      CBI    3 CAR  CAO  NBC
CONECT      NBC    2 CBI  CBP
CONECT      CBP    3 NBC  CBR  CBL
CONECT      CBR    3 CBP  CAS  CBQ
CONECT      CAS    3 CBR  CBM  HAS
CONECT      CBL    3 CBP  CAJ  CAQ
CONECT      CAJ    2 CBL  NAD
CONECT      NAD    1 CAJ
CONECT      CAQ    3 CBL  NBA  HAQ
CONECT      NBA    3 CAQ  CBQ  HBA
CONECT      CBQ    3 CBR  NBA  CAT
CONECT      CAT    3 CBQ  CBO  HAT
CONECT      CBO    3 CAT  OBD  CBM
CONECT      OBD    2 CBO  CAU
CONECT      CAU    4 OBD  CAA HAU1 HAU2
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CBM    3 CAS  CBO  NBB
CONECT      NBB    3 CBM  CBH  HBB
CONECT      CBH    3 NBB  OAG  CAX
CONECT      OAG    1 CBH
CONECT      CAX    4 CBH  CBT HAX1 HAX2
CONECT      CBT    4 CAX  CAY  SG   HBT
CONECT      CAY    4 CBT  NBU HAY1 HAY2
CONECT      NBU    3 CAY  CAB  CAC
CONECT      CAB    4 NBU HAB1 HAB2 HAB3
CONECT      CAC    4 NBU HAC1 HAC2 HAC3
CONECT      SG     2 CBT  CB
CONECT      CB     4 SG   CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HOT
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HBA    1 NBA
CONECT      HAT    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBB    1 NBB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HBT    1 CBT
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HOT    1 OXT
END   
HET    CY7             83
HETNAM     CY7 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PH
HETNAM   2 CY7 ENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]A
HETNAM   3 CY7 MINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE
FORMUL      CY7    C33 H36 Cl1 N7 O5 S1

RESIDUE   CY9     74
CONECT      C1     3 O1   N2   C9
CONECT      C5     4 C4   C6   C11  H5
CONECT      C4     4 C5   C3   C9   H4
CONECT      C3     4 C4   C10  N2   H3
CONECT      O1     1 C1
CONECT      C6     3 C5   C12  C7
CONECT      C25    3 C26  C24  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C24    3 C25  C29  C10
CONECT      C10    4 C3   C24  H10 H10A
CONECT      N2     3 C1   C3   HN2
CONECT      C9     4 C1   C4   C8   C21
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    3 C6   H12 H12A
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C9   C7   C13  H8
CONECT      C13    3 C8   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C22  C17  H16
CONECT      C22    4 C16  H22 H22A H22B
CONECT      C17    3 C16  O17  C18
CONECT      O17    1 C17
CONECT      C18    4 C17  O18  C23  C19
CONECT      O18    2 C18 HO18
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C9   C20  O21  H21
CONECT      O21    2 C21  C30
CONECT      C30    3 O21  C31  O30
CONECT      C31    4 C30  H31 H31A H31B
CONECT      O30    1 C30
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HO18    1 O18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    CY9             74
HETSYN     CY9 Cytochalasin D
HETNAM     CY9 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,1
HETNAM   2 CY9 2-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-
HETNAM   3 CY9 2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundec
HETNAM   4 CY9 a[d]isoindol-15-yl acetate
FORMUL      CY9    C30 H37 N1 O6

RESIDUE   CYA      2
END   
HET    CYA              2
HETNAM     CYA TWO OXYGEN ATOMS BOUND TO SG OF CYS
FORMUL      CYA    O2

RESIDUE   CYB     82
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    4 CHB  NB   C2B  H1B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    4 NC   C3C  CHD  H4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    4 C4C  C1D HHD1 HHD2
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT      HB     1 NB
CONECT      H1B    1 C1B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HHD1    1 CHD
CONECT     HHD2    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CYB             82
HETNAM     CYB PHYCOUROBILIN
FORMUL      CYB    C32 H40 N4 O6

RESIDUE   CYC     83
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 NA   C3A  CHB
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CHB    3 C4A  C1B  HHB
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    4 C1C  C3C  CMC  H2C
CONECT      C3C    4 C2C  C4C  CAC  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      OC     1 C1C
CONECT      CHD    3 C4C  C1D  HHD
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HHB    1 CHB
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HC     1 NC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HHD    1 CHD
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    CYC             83
HETNAM     CYC PHYCOCYANOBILIN
FORMUL      CYC    C33 H40 N4 O6

RESIDUE   CYD     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 SG   C2   H11  H12
CONECT      N1     3 C5  HN11 HN12
CONECT      C5     4 N1   C4   C6   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C1   C3   O1
CONECT      O1     1 C2
CONECT      C6     3 C5   OT3  OT4
CONECT      OT3    2 C6   HT3
CONECT      OT4    1 C6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HT3    1 OT3
END   
HET    CYD             33
HETNAM     CYD 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID
FORMUL      CYD    C9 H16 N2 O5 S1

RESIDUE   CYE    124
CONECT      N16    3 C2   H55  H56
CONECT      C2     4 N16  C3   H2   H3
CONECT      C3     4 C2   C39  H4   H5
CONECT      C39    4 C3   N14  H43  H44
CONECT      N14    3 C39  C38  C40
CONECT      C38    3 N14  C36  H42
CONECT      C36    3 C38  N13  C37
CONECT      N13    3 C36  C35  H40
CONECT      C35    3 N13  O7   C34
CONECT      O7     1 C35
CONECT      C34    3 C35  C31  N12
CONECT      C31    3 C34  C30  H35
CONECT      C30    3 C31  N11  C32
CONECT      N11    3 C30  C29  H34
CONECT      C29    3 N11  O6   C28
CONECT      O6     1 C29
CONECT      C28    3 C29  C25  N10
CONECT      C25    3 C28  C24  H29
CONECT      C24    3 C25  N9   C26
CONECT      N9     3 C24  C23  H28
CONECT      C23    3 N9   O5   C41
CONECT      O5     1 C23
CONECT      C41    4 C23  C21  H45  H46
CONECT      C21    4 C41  C20  H26  H27
CONECT      C20    4 C21  N8   H24  H25
CONECT      N8     3 C20  C22  H23
CONECT      C22    3 N8   O4   C19
CONECT      O4     1 C22
CONECT      C19    3 C22  C16  N7
CONECT      C16    3 C19  C15  H17
CONECT      C15    3 C16  N6   C17
CONECT      N6     3 C15  C14  H16
CONECT      C14    3 N6   O3   C13
CONECT      O3     1 C14
CONECT      C13    3 C14  C10  N5
CONECT      C10    3 C13  C9   H11
CONECT      C9     3 C10  N4   C11
CONECT      N4     3 C9   C8   H10
CONECT      C8     3 N4   O2   C7
CONECT      O2     1 C8
CONECT      C7     3 C8   N2   N3
CONECT      N2     2 C7   C4
CONECT      C4     3 N2   N15  C5
CONECT      N15    3 C4   C44  H51
CONECT      C44    3 N15  O8   C45
CONECT      O8     1 C44
CONECT      C45    4 C44  C43  H52  H53
CONECT      C43    4 C45  C42  H49  H50
CONECT      C42    4 C43  N1   H47  H48
CONECT      N1     3 C42  C1   H1
CONECT      C1     3 N1   O1   C40
CONECT      O1     1 C1
CONECT      C40    3 N14  C1   C37
CONECT      C37    3 C36  C40  H41
CONECT      C5     3 C4   N3   H6
CONECT      N3     3 C7   C5   C6
CONECT      C6     4 N3   H7   H8   H9
CONECT      C11    3 C9   N5   H12
CONECT      N5     3 C13  C11  C12
CONECT      C12    4 N5   H13  H14  H15
CONECT      C17    3 C15  N7   H18
CONECT      N7     3 C19  C17  C18
CONECT      C18    4 N7   H19  H20  H22
CONECT      C26    3 C24  N10  H30
CONECT      N10    4 C28  C26  C27  H21
CONECT      C27    4 N10  H31  H32  H33
CONECT      C32    3 C30  N12  H36
CONECT      N12    3 C34  C32  C33
CONECT      C33    4 N12  H37  H38  H39
CONECT      H55    1 N16
CONECT      H56    1 N16
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H43    1 C39
CONECT      H44    1 C39
CONECT      H42    1 C38
CONECT      H40    1 N13
CONECT      H35    1 C31
CONECT      H34    1 N11
CONECT      H29    1 C25
CONECT      H28    1 N9
CONECT      H45    1 C41
CONECT      H46    1 C41
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H23    1 N8
CONECT      H17    1 C16
CONECT      H16    1 N6
CONECT      H11    1 C10
CONECT      H10    1 N4
CONECT      H51    1 N15
CONECT      H52    1 C45
CONECT      H53    1 C45
CONECT      H49    1 C43
CONECT      H50    1 C43
CONECT      H47    1 C42
CONECT      H48    1 C42
CONECT      H1     1 N1
CONECT      H41    1 C37
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H22    1 C18
CONECT      H30    1 C26
CONECT      H21    1 N10
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H36    1 C32
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
END   
HET    CYE            124
HETNAM     CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,
HETNAM   2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45
HETNAM   3 CYE ,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10
HETNAM   4 CYE ,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52
HETNAM   5 CYE ),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODE
HETNAM   6 CYE CAENE
FORMUL      CYE    C45 H55 N16 O8 1+

RESIDUE   CYF     59
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  NL
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      NL     3 C17  CL   HNL
CONECT      CL     3 NL   OL   CAL
CONECT      OL     1 CL
CONECT      CAL    4 CL   SG  HAL3 HAL2
CONECT      SG     2 CAL  CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C      3 CA   O    NT
CONECT      NT     3 C   HNT1 HNT2
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HO5    1 O5
CONECT      HNL    1 NL
CONECT     HAL3    1 CAL
CONECT     HAL2    1 CAL
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    CYF             59
HETNAM     CYF 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2
HETNAM   2 CYF -(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC A
HETNAM   3 CYF CID
FORMUL      CYF    C25 H23 N3 O7 S1

RESIDUE   CYG     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB13 HB12
CONECT      CG1    4 CB1  CD1 HG13 HG12
CONECT      CD1    3 SG   CG1  OE2
CONECT      OE2    1 CD1
CONECT      C1     3 CA1  O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB13    1 CB1
CONECT     HB12    1 CB1
CONECT     HG13    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CYG             30
HETNAM     CYG 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC 
HETNAM   2 CYG ACID
FORMUL      CYG    C8 H14 N2 O5 S1

RESIDUE   CYH     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYH             17
HETNAM     CYH CYCLOHEXANONE
FORMUL      CYH    C6 H10 O1

RESIDUE   CYI     19
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N    H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N      2 C4   C
CONECT      C      1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    CYI             19
HETNAM     CYI CYCLOHEXYL ISOCYANIDE
FORMUL      CYI    C7 H11 N1

RESIDUE   CYJ     52
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   N6  H7C1 H7C2
CONECT      N6     3 C7   C5   H6
CONECT      C5     4 N6   C4  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 N6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 O1
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    CYJ             52
HETSYN     CYJ 2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-ME
HETSYN   2 CYJ THYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
HETNAM     CYJ (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)P
HETNAM   2 CYJ IPERIDIN-3-YLIDENE]-L-LYSINE
FORMUL      CYJ    C16 H27 N3 O6

RESIDUE   CYK     34
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C5     3 O3   N1   C6
CONECT      C4     3 C3   O2   O1
CONECT      O3     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 C2   C4   N1   H3
CONECT      O2     2 C4   HO2
CONECT      O1     1 C4
CONECT      C1     4 C2   S    H1   H1A
CONECT      S      2 C1   HS
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HS     1 S
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    CYK             34
HETNAM     CYK N-hexanoyl-L-homocysteine
FORMUL      CYK    C10 H19 N1 O3 S1

RESIDUE   CYL     25
CONECT      C1     4 C2   N1   C7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C7     3 C1   C5   H7
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HO6    1 O6
END   
HET    CYL             25
HETNAM     CYL VALIENAMINE
FORMUL      CYL    C7 H13 N1 O4

RESIDUE   CYM     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    CYM             17
HETNAM     CYM S-METHYLCYSTEINE
FORMUL      CYM    C4 H9 N1 O2 S1

RESIDUE   CYN      2
CONECT      C      1 N
CONECT      N      1 C
END   
HET    CYN              2
HETNAM     CYN CYANIDE ION
FORMUL      CYN    C1 N1 1-

RESIDUE   CYO      3
END   
HET    CYO              3
HETNAM     CYO OXYGENS BOUND TO CYS SG
FORMUL      CYO    O3

RESIDUE   CYP     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      O12    2 C1   HO2
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O12
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    CYP             62
HETNAM     CYP 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHR
HETNAM   2 CYP ENE
FORMUL      CYP    C24 H27 N3 O7 S1

RESIDUE   CYQ     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   P    HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 CD   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    CYQ             22
HETSYN     CYQ S-METHYL PHOSPHOCYSTEINE
HETNAM     CYQ 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID
FORMUL      CYQ    C4 H10 N1 O5 P1 S1

RESIDUE   CYR     37
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N2   C3   HC2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N7   SG
CONECT      N7     3 C7  HN71 HN72
CONECT      SG     2 C7   CB
CONECT      CB     4 SG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    CYR             37
HETSYN     CYR L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
HETNAM     CYR N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)ME
HETNAM   2 CYR THYL]-L-ORNITHINATE
FORMUL      CYR    C9 H19 N4 O4 S1 1+

RESIDUE   CYS     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    CYS             14
HETNAM     CYS CYSTEINE
FORMUL      CYS    C3 H7 N1 O2 S1

RESIDUE   CYT     13
CONECT      N3     3 C4   C2   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N1     2 C2   C6
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    CYT             13
HETSYN     CYT CYTOSINE
HETNAM     CYT 6-AMINOPYRIMIDIN-2(1H)-ONE
FORMUL      CYT    C4 H5 N3 O1

RESIDUE   CYU    151
CONECT      P1     4 O4   O5   O6   O7
CONECT      O1     2 C11  HO1
CONECT      O2     2 C13  HO2
CONECT      O3     2 C15  C45
CONECT      O4     2 P1   C17
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 C16  C19
CONECT      O9     2 C21  HO9
CONECT      O10    2 C19  C23
CONECT      O11    2 C29  C28
CONECT      N1     1 C1
CONECT      N2     2 C27  C29
CONECT      C1     2 N1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C50
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C49
CONECT      C8     3 C7   C9   C48
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C47  H10
CONECT      C11    4 O1   C10  C12  H11
CONECT      C12    4 C11  C13  C46  H12
CONECT      C13    4 O2   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 O3   C14  C16  H15
CONECT      C16    4 O8   C15  C17  H16
CONECT      C17    4 O4   C16  C18  H17
CONECT      C18    4 C17  C19  C43  C44
CONECT      C19    4 O8   O10  C18  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 O9   C20  C22  H21
CONECT      C22    4 C21  C23  C42  H22
CONECT      C23    4 O10  C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N2   C26  C28
CONECT      C29    3 O11  N2   C30
CONECT      C28    3 O11  C27  H28
CONECT      C30    4 C29  C31  C41  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N3  H321 H322
CONECT      C41    4 C30 H411 H412 H413
CONECT      C42    4 C22 H421 H422 H423
CONECT      C43    4 C18 H431 H432 H433
CONECT      C44    4 C18 H441 H442 H443
CONECT      C45    4 O3  H451 H452 H453
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C10 H471 H472 H473
CONECT      C48    4 C8  H481 H482 H483
CONECT      C49    4 C7  H491 H492 H493
CONECT      C50    4 C3  H501 H502 H503
CONECT      C33    3 C34  N3   O12
CONECT      C34    4 C33  C35  O13  H34
CONECT      C35    4 C34  C36  O14  H35
CONECT      C36    4 C35  C37  N4   H36
CONECT      C37    4 C36  O15 H371 H372
CONECT      C38    4 O15 H381 H382 H383
CONECT      C39    4 N4  H391 H392 H393
CONECT      C40    4 N4  H401 H402 H403
CONECT      N3     3 C32  C33  HN3
CONECT      N4     3 C36  C39  C40
CONECT      O12    1 C33
CONECT      O13    2 C34 HO13
CONECT      O14    2 C35 HO14
CONECT      O15    2 C37  C38
CONECT      HO1    1 O1
CONECT      HO2    1 O2
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N3
CONECT     HO13    1 O13
CONECT     HO14    1 O14
END   
HET    CYU            151
HETNAM     CYU CALYCULIN A
FORMUL      CYU    C50 H81 N4 O15 P1

RESIDUE   CYV     99
CONECT      O43    1 C42
CONECT      C42    3 O43  O44  N41
CONECT      O44    2 C42  C46
CONECT      C46    4 O44  C49  C48  C47
CONECT      C49    4 C46 H491 H492 H493
CONECT      C48    4 C46 H481 H482 H483
CONECT      C47    4 C46 H471 H472 H473
CONECT      N41    3 C42  C39 HN41
CONECT      C39    4 N41  C40  C37  H39
CONECT      C40    4 C39  O45 H401 H402
CONECT      O45    2 C40 HO45
CONECT      C37    3 C39  O38  N36
CONECT      O38    1 C37
CONECT      N36    3 C37  C32 HN36
CONECT      C32    4 N36  C33  C30  H32
CONECT      C33    4 C32  C35  C34  H33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      C30    3 C32  O31  C29
CONECT      O31    1 C30
CONECT      C29    4 C30  C22 H291 H292
CONECT      C22    4 C29  C23  C21  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C21    3 C22  O28  N20
CONECT      O28    1 C21
CONECT      N20    3 C21  C12 HN20
CONECT      C12    4 N20  C5   C19  H12
CONECT      C5     4 C12  C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O11  O8
CONECT      O11    2 C7   C9
CONECT      C9     4 O11  C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O8     1 C7
CONECT      C19    4 C12  C13 H191 H192
CONECT      C13    4 C19  C14  C17  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 C13  N16  O18
CONECT      O18    1 C17
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     HN41    1 N41
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     HO45    1 O45
CONECT     HN36    1 N36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN20    1 N20
CONECT      H12    1 C12
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
END   
HET    CYV             99
HETNAM     CYV ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SE
HETNAM   2 CYV RYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPT
HETNAM   3 CYV ANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
FORMUL      CYV    C32 H54 N4 O9

RESIDUE   CYW     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   C1
CONECT      HN     1 N
CONECT      C1     3 SG   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      OXT    2 C    HXT
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HXT    1 OXT
END   
HET    CYW             23
HETSYN     CYW lactoylglutathione
HETNAM     CYW S-[(2R)-2-hydroxypropanoyl]-L-cysteine
FORMUL      CYW    C6 H11 N1 O4 S1

RESIDUE   CYX     19
CONECT      C1     3 C2   O3   H11
CONECT      C2     3 C1   C4   C5
CONECT      O3     1 C1
CONECT      C4     3 C2   H41  H42
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   P7   H61  H62
CONECT      P7     4 C6   O8   O9   O10
CONECT      O8     2 P7   H81
CONECT      O9     2 P7   H91
CONECT      O10    1 P7
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H81    1 O8
xxCONECT      H91    1 O9
END   
HET    CYX             19
HETNAM     CYX (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
FORMUL      CYX    C5 H9 O4 P1

RESIDUE   CYY     25
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     3 C1  HN11 HN12
CONECT      N3     3 C3  HN31 HN32
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    CYY             25
HETNAM     CYY 2-DEOXYSTREPTAMINE
FORMUL      CYY    C6 H14 N2 O3

RESIDUE   CYZ     40
CONECT      C1     4 C2   C6   C8  H11A
CONECT      C2     4 C1   C3   C7   H21
CONECT      C3     3 C2   C4  H31A
CONECT      C4     3 C3   C5   H41
CONECT      C5     4 C4   C6   C7   H51
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C2   C5   H71  H72
CONECT      C8     4 C1   N1   N2   H81
CONECT      N1     3 C8   S1   HN1
CONECT      S1     4 N1   C9   O1   O2
CONECT      C9     3 S1   C10  C11
CONECT      C10    3 C9   N2   C14
CONECT      N2     3 C8   C10  HN2
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C10  C13  H14
CONECT      CL     1 C13
CONECT      S2     4 C12  O3   O4   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   H31  H32
CONECT     H11A    1 C1
CONECT      H21    1 C2
CONECT     H31A    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H31    1 N3
CONECT      H32    1 N3
END   
HET    CYZ             40
HETSYN     CYZ 3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H
HETSYN   2 CYZ -1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
HETNAM     CYZ CYCLOTHIAZIDE
FORMUL      CYZ    C14 H16 Cl1 N3 O4 S2

RESIDUE   CZ0     29
CONECT      C1     3 C2   C4   H1
CONECT      N1     3 O2   C3   O3
CONECT      C2     3 C1   C3   O15
CONECT      O2     1 N1
CONECT      C3     3 N1   C2   C6
CONECT      O3     1 N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C10  H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C7   C9   O11
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  O16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C17
CONECT      O15    2 C2  HO15
CONECT      O16    1 C12
CONECT      C17    4 C14  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     HO15    1 O15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    CZ0             29
HETNAM     CZ0 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one
FORMUL      CZ0    C14 H9 N1 O5

RESIDUE   CZ2     18
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   AS
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      AS     3 SG   O1   O2
CONECT      O1     2 AS   HO1
CONECT      O2     2 AS   HO2
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    CZ2             18
HETSYN     CZ2 THIARSA DIHYDROXY CYSTEINE
HETNAM     CZ2 S-(DIHYDROXYARSINO)CYSTEINE
FORMUL      CZ2    C3 H8 As1 N1 O4 S1

RESIDUE   CZ3    128
CONECT      CAU    3 CAQ  CCA  HAU
CONECT      CAQ    3 CAU  CAO  HAQ
CONECT      CAO    3 CAQ  CAR  HAO
CONECT      CAR    3 CAO  CAV  HAR
CONECT      CAV    3 CAR  CCA  HAV
CONECT      CCA    3 CAU  CAV  SBU
CONECT      SBU    2 CCA  CCC
CONECT      CCC    3 SBU  NBK  NCO
CONECT      NBK    2 CCC  NBI
CONECT      NBI    2 NBK  NBM
CONECT      NBM    2 NBI  NCO
CONECT      NCO    3 CCC  NBM  CBG
CONECT      CBG    4 NCO  CCI  HBG HBGA
CONECT      CCI    4 CBG  CBC  NCM  HCI
CONECT      CBC    4 CCI  CBA  HBC HBCA
CONECT      CBA    4 CBC  CBE  HBA HBAA
CONECT      CBE    4 CBA  NCM  HBE HBEA
CONECT      NCM    3 CCI  CBE  CBY
CONECT      CBY    3 NCM  OAI  CCK
CONECT      OAI    1 CBY
CONECT      CCK    4 CBY  NBO  CCG  HCK
CONECT      NBO    3 CCK  C   HNBO
CONECT      C      3 NBO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   HB   HBB  HBD
CONECT      N      3 CA   CAA  HN
CONECT      CAA    4 N    HAA HAAA HAAB
CONECT      CCG    4 CCK  CAE  OBS  HCG
CONECT      CAE    4 CCG  HAE HAEA HAEB
CONECT      OBS    2 CCG  CAY
CONECT      CAY    4 OBS  CAM  HAY HAYA
CONECT      CAM    2 CAY  CAK
CONECT      CAK    2 CAM  CAL
CONECT      CAL    2 CAK  CAN
CONECT      CAN    2 CAL  CAZ
CONECT      CAZ    4 CAN  OBT  HAZ HAZA
CONECT      OBT    2 CAZ  CCH
CONECT      CCH    4 OBT  CAF  CCL  HCH
CONECT      CAF    4 CCH  HAF HAFA HAFB
CONECT      CCL    4 CCH  NBP  CBZ  HCL
CONECT      NBP    3 CCL  CBX HNBP
CONECT      CBX    3 NBP  OAH  CCF
CONECT      OAH    1 CBX
CONECT      CCF    4 CBX  CAD  NBR  HCF
CONECT      CAD    4 CCF  HAD HADA HADB
CONECT      NBR    3 CCF  CAB HNBR
CONECT      CAB    4 NBR  HAB HABA HABB
CONECT      CBZ    3 CCL  OAJ  NCN
CONECT      OAJ    1 CBZ
CONECT      NCN    3 CBZ  CBF  CCJ
CONECT      CBF    4 NCN  CBB  HBF HBFA
CONECT      CBB    4 CBF  CBD HBBA HBBB
CONECT      CBD    4 CBB  CCJ HBDA HBDB
CONECT      CCJ    4 NCN  CBD  CBH  HCJ
CONECT      CBH    4 CCJ  NCP  HBH HBHA
CONECT      NCP    3 CBH  NBN  CCD
CONECT      NBN    2 NCP  NBJ
CONECT      NBJ    2 NBN  NBL
CONECT      NBL    2 NBJ  CCD
CONECT      CCD    3 NCP  NBL  SBV
CONECT      SBV    2 CCD  CCB
CONECT      CCB    3 SBV  CAW  CAX
CONECT      CAW    3 CCB  CAS  HAW
CONECT      CAS    3 CAW  CAP  HAS
CONECT      CAP    3 CAS  CAT  HAP
CONECT      CAT    3 CAP  CAX  HAT
CONECT      CAX    3 CCB  CAT  HAX
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HCI    1 CCI
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HCK    1 CCK
CONECT     HNBO    1 NBO
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBB    1 CB
CONECT      HBD    1 CB
CONECT      HN     1 N
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HCG    1 CCG
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HCH    1 CCH
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HCL    1 CCL
CONECT     HNBP    1 NBP
CONECT      HCF    1 CCF
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNBR    1 NBR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HCJ    1 CCJ
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT      HAX    1 CAX
END   
HET    CZ3            128
HETNAM     CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-meth
HETNAM   2 CZ3 yl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine
HETNAM   3 CZ3 -1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazo
HETNAM   4 CZ3 le]
FORMUL      CZ3    C46 H60 N14 O6 S2

RESIDUE   CZ6     53
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CBA  HAC HACA HACB
CONECT      CAD    4 CBB  HAD HADA HADB
CONECT      CAE    4 CBB  HAE HAEA HAEB
CONECT      NAF    3 CAW HNAF HNAA
CONECT      OAG    1 CAT
CONECT      OAH    1 CAU
CONECT      OAI    1 CAT
CONECT      CAJ    3 SAS  CAX  HAJ
CONECT      CAK    4 NAO  BAY  HAK HAKA
CONECT      CAL    4 CAY  CBA  HAL HALA
CONECT      NAM    2 OAP  CAV
CONECT      NAN    3 CAW  CAX HNAN
CONECT      NAO    3 CAK  CAU HNAO
CONECT      OAP    2 NAM  CBB
CONECT      OAQ    2 BAY  CAY
CONECT      OAR    2 BAY  CBA
CONECT      SAS    2 CAJ  CAW
CONECT      CAT    3 OAG  OAI  CBB
CONECT      CAU    3 OAH  NAO  CAV
CONECT      CAV    3 NAM  CAU  CAX
CONECT      CAW    3 NAF  NAN  SAS
CONECT      CAX    3 CAJ  NAN  CAV
CONECT      BAY    3 CAK  OAQ  OAR
CONECT      CAY    4 CAA  CAB  CAL  OAQ
CONECT      CBA    4 CAC  CAL  OAR  HBA
CONECT      CBB    4 CAD  CAE  OAP  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
CONECT      HBA    1 CBA
END   
HET    CZ6             53
HETNAM     CZ6 2-({[(1Z)-1-(2-amino-3H-1,3-thiazol-1-ium-4-yl)-2-oxo-2
HETNAM   2 CZ6 -({[(6S)-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methyl
HETNAM   3 CZ6 }amino)ethylidene]amino}oxy)-2-methylpropanoate
FORMUL      CZ6    C16 H25 B1 N4 O6 S1

RESIDUE   CZ7     47
CONECT      C      3 O    CA   NAQ
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CAX  HA
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAT
CONECT      OAD    1 CAU
CONECT      OAE    1 CAV
CONECT      OAF    2 CAW HOAF
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    4 CAA  NBA  HAM HAMA
CONECT      CAN    4 NAQ  BAY  HAN HANA
CONECT      CAO    3 CAP  NBA  HAO
CONECT      CAP    3 CAO  NBB  HAP
CONECT      NAQ    3 C    CAN HNAQ
CONECT      CAT    3 N    OAC  NBB
CONECT      CAU    3 OAD  CAV  NBA
CONECT      CAV    3 OAE  CAU  NBB
CONECT      CAW    3 OAF  CAI  CAJ
CONECT      CAX    3 CA   CAK  CAL
CONECT      BAY    3 OAG  OAH  CAN
CONECT      NBA    3 CAM  CAO  CAU
CONECT      NBB    3 CAP  CAT  CAV
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    CZ7             47
HETNAM     CZ7 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)
HETNAM   2 CZ7 -yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}met
HETNAM   3 CZ7 hyl)boronic acid
FORMUL      CZ7    C16 H19 B1 N4 O7

RESIDUE   CZ8     55
CONECT      C      3 O    CA   NAS
CONECT      N      3 CA   CAV  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAN  HB   HBA
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAV
CONECT      OAD    1 CAW
CONECT      OAE    1 CAX
CONECT      OAF    2 CAY HOAF
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAI    3 CAK  CAY  HAI
CONECT      CAJ    3 CAL  CAY  HAJ
CONECT      CAK    3 CAI  CAZ  HAK
CONECT      CAL    3 CAJ  CAZ  HAL
CONECT      CAM    4 CAA  NBC  HAM HAMA
CONECT      CAN    4 CB   CAZ  HAN HANA
CONECT      CAP    4 NAS  BAY  HAP HAPA
CONECT      CAQ    4 CAR  NBC  HAQ HAQA
CONECT      CAR    4 CAQ  NBD  HAR HARA
CONECT      NAS    3 C    CAP HNAS
CONECT      CAV    3 N    OAC  NBD
CONECT      CAW    3 OAD  CAX  NBC
CONECT      CAX    3 OAE  CAW  NBD
CONECT      BAY    3 OAG  OAH  CAP
CONECT      CAY    3 OAF  CAI  CAJ
CONECT      CAZ    3 CAK  CAL  CAN
CONECT      NBC    3 CAM  CAQ  CAW
CONECT      NBD    3 CAR  CAV  CAX
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
END   
HET    CZ8             55
HETNAM     CZ8 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]a
HETNAM   2 CZ8 mino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic 
HETNAM   3 CZ8 acid
FORMUL      CZ8    C18 H25 B1 N4 O7

RESIDUE   CZ9     52
CONECT      C      3 O    CA   NAR
CONECT      N      3 CA   CAU  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAC    1 CAU
CONECT      OAD    1 CAV
CONECT      OAE    1 CAW
CONECT      OAG    2 BAY HOAG
CONECT      OAH    2 BAY HOAH
CONECT      CAM    4 CAA  NBB  HAM HAMA
CONECT      CAN    4 NAR  BAY  HAN HANA
CONECT      CAO    4 CAP  NBB  HAO HAOA
CONECT      CAP    4 CAO  NBC  HAP HAPA
CONECT      NAR    3 C    CAN HNAR
CONECT      CAU    3 N    OAC  NBC
CONECT      CAV    3 OAD  CAW  NBB
CONECT      CAW    3 OAE  CAV  NBC
CONECT      BAY    3 OAG  OAH  CAN
CONECT      NBB    3 CAM  CAO  CAV
CONECT      NBC    3 CAP  CAU  CAW
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    CZ9             52
HETNAM     CZ9 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxo
HETNAM   2 CZ9 piperazin-1-yl)carbonyl]-D-tyrosinamide
FORMUL      CZ9    C17 H23 B1 N4 O7

RESIDUE   CZA     45
CONECT      O2     1 C6
CONECT      C6     3 O2   C3   C5
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C5     4 C6   C7   N1   H5
CONECT      C7     4 C5   C15  C8   H7
CONECT      C15    3 C7   C16  C14
CONECT      C16    3 C15  N2  H161
CONECT      N2     3 C16  C17  HN2
CONECT      C17    3 N2   C14  C18
CONECT      C14    3 C15  C17  C13
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C13  H20
CONECT      C13    3 C14  C20  C12
CONECT      C12    4 C13  C8  H121 H122
CONECT      C8     4 C7   C12  C9   H8
CONECT      C9     4 C8   C10  C11  N1
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N1     3 C5   C9   C4
CONECT      C4     3 C3   N1   O3
CONECT      O3     2 C4   HO3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H161    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    CZA             45
HETNAM     CZA (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A
HETNAM   2 CZA ,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,
HETNAM   3 CZA 5,6-CD]INDOL-11-ONE
FORMUL      CZA    C20 H20 N2 O3

RESIDUE   CZB     56
CONECT      O18    1 C3
CONECT      C3     3 O18  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O33  C10
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13 BR17  C15
CONECT     BR17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
CONECT      H34    1 O34
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    CZB             56
HETSYN     CZB BR-COELENETERAZINE
HETNAM     CZB (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-H
HETNAM   2 CZB YDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ON
HETNAM   3 CZB E
FORMUL      CZB    C26 H22 Br1 N3 O4

RESIDUE   CZH     55
CONECT      N1     2 C2   C9
CONECT      C2     4 N1   C3   C10  O33
CONECT      C3     3 C2   N4   O18
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   N7   C19
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C26
CONECT      C9     3 N1   N4   C8
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C3
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  H25
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 O34
END   
HET    CZH             55
HETSYN     CZH 8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROX
HETSYN   2 CZH Y-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
HETNAM     CZH C2-HYDROPEROXY-COELENTERAZINE
FORMUL      CZH    C26 H21 N3 O5

RESIDUE   CZI     56
CONECT      I      1 C14
CONECT      C14    3 I    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C2  H101 H102
CONECT      C2     4 C10  O33  N1   C3
CONECT      O33    2 C2   O34
CONECT      O34    2 O33  H34
CONECT      N1     2 C2   C9
CONECT      C9     3 N1   N4   C8
CONECT      N4     3 C9   C3   C5
CONECT      C3     3 C2   N4   O18
CONECT      O18    1 C3
CONECT      C5     3 N4   C6   H5
CONECT      C8     4 C9   C26  N7   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C19
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  O25
CONECT      O25    2 C22  H25
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H34    1 O34
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HN7    1 N7
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    CZI             56
HETSYN     CZI I-COELENETERAZINE
HETNAM     CZI (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IO
HETNAM   2 CZI DOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE
FORMUL      CZI    C26 H22 I1 N3 O4

RESIDUE   CZL     23
CONECT      FE8    4 FE6  S1B  S3B  S4B
CONECT      S1A    4 FE1  FE2  FE4 HS1A
CONECT      S1B    4 FE5  FE6  FE8 HS1B
CONECT      S2A    4 FE1  FE2  FE3 HS2A
CONECT      S2B    2 FE2  FE6
CONECT      S3A    2 FE4  FE5
CONECT      S3B    4 FE6  FE7  FE8 HS3B
CONECT      S4A    4 FE1  FE3  FE4 HS4A
CONECT      S4B    4 FE5  FE7  FE8 HS4B
CONECT      S5A    2 FE3  FE7
CONECT     HS1A    1 S1A
CONECT     HS1B    1 S1B
CONECT     HS2A    1 S2A
CONECT     HS3B    1 S3B
CONECT     HS4A    1 S4A
CONECT     HS4B    1 S4B
END   
HET    CZL             23
HETNAM     CZL L-Cluster (Fe8S9)
FORMUL      CZL    Fe8 H6 S9

RESIDUE   CZM     46
CONECT      OA     2 CA2  HOA
CONECT      CA2    3 OA   CA3  CA1
CONECT      CA3    3 CA2  CA4  CA7
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA2  CA6  CA
CONECT      CA     3 CA1  NA   HA
CONECT      NA     2 CA   CC1
CONECT      CC1    3 NA   CC6  CC2
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CC5    3 CC6  CC4  HC5
CONECT      CC4    3 CC5  CC3  HC4
CONECT      CC3    3 CC4  CC2  HC3
CONECT      CC2    3 CC1  CC3  NB
CONECT      NB     2 CC2  CB
CONECT      CB     3 NB   CB1  HB
CONECT      CB1    3 CB   CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB4  CB2  CB7
CONECT      CB2    3 CB1  CB3  OB
CONECT      OB     2 CB2  HOB
CONECT      CB7    4 CB3 HB71 HB72 HB73
CONECT      CA7    4 CA3 HA71 HA72 HA73
CONECT      HOA    1 OA
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
CONECT      HC5    1 CC5
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HB     1 CB
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HOB    1 OB
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB73    1 CB7
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
END   
HET    CZM             46
HETSYN     CZM 3,3'-ME2-SALOPHEN
HETNAM     CZM 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-
HETNAM   2 CZM DIAMINE'
FORMUL      CZM    C22 H20 N2 O2

RESIDUE   CZN     62
CONECT      O21    1 C3
CONECT      C3     3 O21  N4   C2
CONECT      N4     3 C3   C5   C9
CONECT      C5     3 N4   C6   H5
CONECT      C9     3 N4   C8   N1
CONECT      C8     4 C9   N7   C29  H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 C5   N7   C22
CONECT      C22    3 C6   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O28    2 C25  H28
CONECT      C29    4 C8   C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N1     2 C9   C2
CONECT      C2     4 C3   N1   O36  C10
CONECT      O36    2 C2   O37
CONECT      O37    2 O36  H37
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 O28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 O37
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    CZN             62
HETSYN     CZN N-COELENETERAZINE
HETNAM     CZN (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2
HETNAM   2 CZN -NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)
HETNAM   3 CZN -ONE
FORMUL      CZN    C30 H25 N3 O4

RESIDUE   CZO     45
CONECT      N1     3 CA1  HN1 HN1A
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1  HG1 HG1A HG1B
CONECT      OG1    2 CB1 HOG1
CONECT      C1     4 CA1  N2   N3   O
CONECT      N2     3 C1   CA2  HN2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      O      2 C1   HO
CONECT      OXT    2 C3  HOXT
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT     HOG1    1 OG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
CONECT      HO     1 O
END   
HET    CZO             45
HETNAM     CZO [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-
HETNAM   2 CZO 4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
FORMUL      CZO    C15 H21 N3 O6

RESIDUE   CZP     60
CONECT      O25    2 C22  H25
CONECT      C22    3 O25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  C6
CONECT      C6     3 C19  N7   C5
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C26  C9   H8
CONECT      C26    4 C8   C27 H261 H262
CONECT      C27    4 C26  C28  C31  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C27  C30 H311 H312
CONECT      C9     3 C8   N4   N1
CONECT      N4     3 C9   C5   C3
CONECT      C5     3 C6   N4   H5
CONECT      N1     2 C9   C2
CONECT      C2     4 N1   C3   O32  C10
CONECT      C3     3 N4   C2   O18
CONECT      O18    1 C3
CONECT      O32    2 C2   O1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14  H17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 O32  HO1
CONECT      H25    1 O25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
END   
HET    CZP             60
HETSYN     CZP CP-COELENETERAZINE
HETNAM     CZP (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBE
HETNAM   2 CZP NZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRA
HETNAM   3 CZP ZIN-3(2H)-ONE
FORMUL      CZP    C25 H27 N3 O5

RESIDUE   CZZ     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   SG  HCB1 HCB2
CONECT      SG     2 CB   AS
CONECT      AS     2 SG   O1
CONECT      O1     2 AS   HO1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    CZZ             16
HETNAM     CZZ THIARSAHYDROXY-CYSTEINE
FORMUL      CZZ    C3 H7 As1 N1 O3 S1

RESIDUE   D01     48
CONECT      N1     3 C1   C8   HN1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   S1
CONECT      S1     4 C8   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C9   C20
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      N3     3 C10  C11  C19
CONECT      C11    3 N3   O3   C12
CONECT      O3     1 C11
CONECT      C12    3 C11  C13  S2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  S2   C16
CONECT      S2     2 C12  C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N4   H18
CONECT      N4     3 C14  C18  O4
CONECT      O4     1 N4
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 N2   C19 H201 H202
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    D01             48
HETSYN     D01 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CAR
HETSYN   2 D01 BONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
HETNAM     D01 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}
HETNAM   2 D01 CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE
FORMUL      D01    C20 H17 Cl1 N4 O4 S2

RESIDUE   D02     29
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      NAB    3 SAW HNAB HNAA
CONECT      OAC    1 CAN
CONECT      OAD    1 SAW
CONECT      OAE    1 SAW
CONECT      FAF    1 CAP
CONECT      FAG    1 CAQ
CONECT      FAH    1 CAR
CONECT      FAI    1 CAS
CONECT      CAJ    3 CAO  NAV  HAJ
CONECT      NAK    2 NAL  CAO
CONECT      NAL    2 NAK  NAV
CONECT      OAM    2 CAA  CAN
CONECT      CAN    3 OAC  OAM  CAO
CONECT      CAO    3 CAJ  NAK  CAN
CONECT      CAP    3 FAF  CAR  CAT
CONECT      CAQ    3 FAG  CAS  CAT
CONECT      CAR    3 FAH  CAP  CAU
CONECT      CAS    3 FAI  CAQ  CAU
CONECT      CAT    3 CAP  CAQ  NAV
CONECT      CAU    3 CAR  CAS  SAW
CONECT      NAV    3 CAJ  NAL  CAT
CONECT      SAW    4 NAB  OAD  OAE  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAJ    1 CAJ
END   
HET    D02             29
HETNAM     D02 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2
HETNAM   2 D02 ,3-triazole-4-carboxylate
FORMUL      D02    C10 H6 F4 N4 O4 S1

RESIDUE   D04     39
CONECT      NAA    3 SAY HNAA HNAB
CONECT      OAB    1 SAY
CONECT      OAC    1 SAY
CONECT      FAD    1 CAP
CONECT      FAE    1 CAQ
CONECT      FAF    1 CAR
CONECT      FAG    1 CAS
CONECT      CAH    3 CAT  NAX  HAH
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAJ    4 CAI  CAL  HAJ HAJA
CONECT      CAK    4 CAI  CAM  HAK HAKA
CONECT      CAL    4 CAJ  CAW  HAL HALA
CONECT      CAM    4 CAK  CAW  HAM HAMA
CONECT      NAN    2 NAO  CAT
CONECT      NAO    2 NAN  NAX
CONECT      CAP    3 FAD  CAR  CAU
CONECT      CAQ    3 FAE  CAS  CAU
CONECT      CAR    3 FAF  CAP  CAV
CONECT      CAS    3 FAG  CAQ  CAV
CONECT      CAT    3 CAH  NAN  CAW
CONECT      CAU    3 CAP  CAQ  NAX
CONECT      CAV    3 CAR  CAS  SAY
CONECT      CAW    4 CAL  CAM  CAT  HAW
CONECT      NAX    3 CAH  NAO  CAU
CONECT      SAY    4 NAA  OAB  OAC  CAV
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAW    1 CAW
END   
HET    D04             39
HETNAM     D04 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetraflu
HETNAM   2 D04 orobenzenesulfonamide
FORMUL      D04    C14 H14 F4 N4 O2 S1

RESIDUE   D05     45
CONECT      N8     3 C7   C9   HN8
CONECT      C7     3 N8   N6   C20
CONECT      N6     2 C7   C5
CONECT      C5     3 N6   C4   N1
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 N8   C4   O9
CONECT      N1     3 C5   N2   C11
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   C1
CONECT      O9     1 C9
CONECT      C11    3 N1   C16  C12
CONECT      C16    3 C11  C15 CL16
CONECT      C12    3 C11  C13 CL12
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13 CL14
CONECT     CL14    1 C14
CONECT      C1     4 C3   C2   H11  H12
CONECT      C2     4 C1   H21 H22A H23A
CONECT      C20    4 C7   C21 H201 H202
CONECT     CL16    1 C16
CONECT     CL12    1 C12
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O23    2 C23  H23
CONECT      O24    2 C24  H24
CONECT      HN8    1 N8
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H23    1 O23
CONECT      H24    1 O24
END   
HET    D05             45
HETSYN     D05 DIN-232305
HETNAM     D05 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENY
HETNAM   2 D05 L)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE
FORMUL      D05    C20 H15 Cl3 N4 O3

RESIDUE   D09     38
CONECT      C'1    3 C'2  C'6  C11
CONECT      C'2    3 C'1  C'3  O13
CONECT      C'3    3 C'2  C'4  H'3
CONECT      C'4    3 C'3  C'5  H'4
CONECT      C'5    3 C'4  C'6  H'5
CONECT      C'6    3 C'1  C'5  H'6
CONECT      N1'    2 C2'  C8'
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    3 C'1  C10  C9'
CONECT      C13    4 O13  H13 H13A H13B
CONECT      O13    2 C'2  C13
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C8'
CONECT      C6'    3 C5'  C7'  C9'
CONECT      C7'    3 C6'  O8'  H7'
CONECT      C8'    3 N1'  C5'  O8'
CONECT      O8'    2 C7'  C8'
CONECT      C9'    3 C11  C6'  H9'
CONECT      H'3    1 C'3
CONECT      H'4    1 C'4
CONECT      H'5    1 C'5
CONECT      H'6    1 C'6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H7'    1 C7'
CONECT      H9'    1 C9'
END   
HET    D09             38
HETNAM     D09 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]py
HETNAM   2 D09 rimidine-2,4-diamine
FORMUL      D09    C16 H16 N4 O2

RESIDUE   D0M     19
CONECT      N1     3 C1   H1   H13
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C1   C5   H8   H9
CONECT      C5     4 C4   H10  H11  H12
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N1
END   
HET    D0M             19
HETNAM     D0M pentan-3-amine
FORMUL      D0M    C5 H13 N1

RESIDUE   D0R     86
CONECT      C21    3 N74  O76  N20
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77  H75 H75A
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85  H86 H86A H86B
CONECT      C90    4 C85  H90 H90A H90B
CONECT      C95    4 N74  H95 H95A H95B
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C18  C62  H19
CONECT      C18    3 C19  O61  N58
CONECT      O61    1 C18
CONECT      C62    4 C19  C64  C68  H62
CONECT      C64    4 C62  H64 H64A H64B
CONECT      C68    4 C62  H68 H68A H68B
CONECT      N11    3 C12 HN11 HN1A
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C44  N58  H15
CONECT      C26    4 C12  C28  H26 H26A
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13 HO41
CONECT      C44    4 C15  C45  H44 H44A
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C18  C15 HN58
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT     H86B    1 C86
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT     H90B    1 C90
CONECT      H95    1 C95
CONECT     H95A    1 C95
CONECT     H95B    1 C95
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HO41    1 O41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     HN58    1 N58
CONECT     HN1A    1 N11
END   
HET    D0R             86
HETSYN     D0R desthiazolylmethyloxycarbonyl ritonavir
HETNAM     D0R N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]
HETNAM   2 D0R -N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}
HETNAM   3 D0R carbamoyl)-L-valinamide
FORMUL      D0R    C32 H45 N5 O3 S1

RESIDUE   D0T     68
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O7
CONECT      C12    3 C8   C11  O6
CONECT      C13    3 C7   N1   O3
CONECT      C14    3 C8   O1   O4
CONECT      C15    3 C27  O2   O5
CONECT      C16    3 C17  C18  H7
CONECT      C17    3 C16  C19  H8
CONECT      C18    3 C16  C20  H9
CONECT      C19    3 C17  C22  H10
CONECT      C20    3 C18  C22  H11
CONECT      C21    4 C23  O6   H12  H13
CONECT      C22    3 C19  C20  C28
CONECT      C23    4 C21  C29  O7   H14
CONECT      C24    4 C9   N2   H15  H16
CONECT      C25    4 C10  N2   H17  H18
CONECT      C26    4 N2   H19  H20  H21
CONECT      C27    4 C15  C29  H22  H23
CONECT      C28    4 C22  N1   H24  H25
CONECT      C29    4 C23  C27  H26  H27
CONECT      N1     3 C13  C28  H28
CONECT      N2     3 C24  C25  C26
CONECT      O1     1 C14
CONECT      O2     2 C15  H30
CONECT      O3     1 C13
CONECT      O4     2 C14  H31
CONECT      O5     1 C15
CONECT      O6     2 C12  C21
CONECT      O7     2 C11  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C19
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 N1
CONECT      H30    1 O2
CONECT      H31    1 O4
END   
HET    D0T             68
HETNAM     D0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylm
HETNAM   2 D0T ethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro
HETNAM   3 D0T -1,4-benzodioxine-5-carboxylic acid
FORMUL      D0T    C29 H30 N2 O7

RESIDUE   D10     32
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    D10             32
HETNAM     D10 DECANE
FORMUL      D10    C10 H22

RESIDUE   D11     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   P
CONECT      P      4 OG1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    D11             22
HETSYN     D11 O-PHOSPHONO-D-THREONINE
HETNAM     D11 D-PHOSPHOTHREONINE
FORMUL      D11    C4 H10 N1 O6 P1

RESIDUE   D12     38
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D12             38
HETNAM     D12 DODECANE
FORMUL      D12    C12 H26

RESIDUE   D13     43
CONECT      C1     3 N2   N5   C18
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   N5   C12
CONECT      N5     3 C1   C4   HN5
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  I14  C15
CONECT      I14    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  S24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    3 C21  O24  C25
CONECT      O24    1 S24
CONECT      C25    4 S24 H251 H252 H253
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    D13             43
HETNAM     D13 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IM
HETNAM   2 D13 IDAZOL-4-YL]-PYRIDINE
FORMUL      D13    C21 H16 I1 N3 O1 S1

RESIDUE   D14     66
CONECT      C1     3 C2   C6   C10
CONECT      CL1    1 C9
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C12
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL1  C8   C10
CONECT      C10    3 C1   C9   H10
CONECT      C12    3 C4   N13  O15
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C16  C20  H14
CONECT      O15    1 C12
CONECT      C16    4 C14  C17  N26  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18  C24
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C14  C19  H20 H20A
CONECT      N26    3 C16  C27 HN26
CONECT      C27    3 N26  C28  O29
CONECT      C28    3 C27  N30  S33
CONECT      O29    1 C27
CONECT      N30    2 C28  C31
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  S33  C34
CONECT      S33    2 C28  C32
CONECT      C34    4 C32  N35  H34 H34A
CONECT      N35    3 C34  C36  C37
CONECT      C36    4 C31  N35  H36 H36A
CONECT      C37    4 N35  H37 H37A H37B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      C24    3 C18  O3   N6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN26    1 N26
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      O3     1 C24
CONECT      N6     3 C24  C25  C26
CONECT      C25    4 N6   H24  H25  H26
CONECT      C26    4 N6   H27  H28  H29
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C26
END   
HET    D14             66
HETNAM     D14 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-met
HETNAM   2 D14 hyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carb
HETNAM   3 D14 onyl]amino}cyclohexyl]isoquinoline-3-carboxamide
FORMUL      D14    C26 H29 Cl1 N6 O3 S1

RESIDUE   D15     54
CONECT      CAO    3 CAY  CBB  HAO
CONECT      CAY    3 CAO  CL1  CAI
CONECT      CL1    1 CAY
CONECT      CAI    3 CAY  CAH  HAI
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAL    3 CAH  CBB  HAL
CONECT      CBB    3 CAO  CAL  CBF
CONECT      CBF    4 CBB  CAR  CAX  HBF
CONECT      CAR    4 CBF  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  NAA HAQ1 HAQ2
CONECT      NAA    3 CAQ HAA1 HAA2
CONECT      CAX    3 CBF  OAC  NAT
CONECT      OAC    1 CAX
CONECT      NAT    3 CAX  CAZ  HAT
CONECT      CAZ    3 NAT  CAP  CAM
CONECT      CAP    3 CAZ  CBE  HAP
CONECT      CBE    3 CAP  CBD  CBC
CONECT      CAM    3 CAZ  CAN  HAM
CONECT      CAN    3 CAM  CBD  HAN
CONECT      CBD    3 CBE  CAN  NAV
CONECT      NAV    3 CBD  NAS  HAV
CONECT      NAS    2 NAV  CBC
CONECT      CBC    3 CBE  NAS  NAU
CONECT      NAU    3 CBC  CAW  HAU
CONECT      CAW    3 NAU  OAB  CBA
CONECT      OAB    1 CAW
CONECT      CBA    3 CAW  CAJ  CAK
CONECT      CAJ    3 CBA  CAF  HAJ
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CBA  CAG  HAK
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HBF    1 CBF
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAT    1 NAT
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAV    1 NAV
CONECT      HAU    1 NAU
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    D15             54
HETNAM     D15 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1
HETNAM   2 D15 H-indazol-3-yl)benzamide
FORMUL      D15    C24 H22 Cl1 N5 O2

RESIDUE   D16     54
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 S13  C16  C
CONECT      S13    2 C11  C14
CONECT      C14    3 N10  S13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N10 HP11 HP12 HP13
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HP13    1 CP1
END   
HET    D16             54
HETSYN     D16 ZD1694; Raltitrexed
HETNAM     D16 TOMUDEX
FORMUL      D16    C21 H22 N4 O6 S1

RESIDUE   D17     55
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   HE2
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   CAU  H
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  NAY HAN1 HAN2
CONECT      NAY    3 CAN  CAA  HAY
CONECT      CAA    3 NAY  CAC  CAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAH    3 CAF  CAI HAH1
CONECT      CAI    3 CAH  SBG  CAK
CONECT      SBG    2 CAI  CAL
CONECT      CAL    3 SBG  SBH  NAX
CONECT      SBH    1 CAL
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CAK    3 CAI  NAX  OBE
CONECT      OBE    1 CAK
CONECT      HE2    1 OE2
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAY    1 NAY
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAH1    1 CAH
CONECT      HAX    1 NAX
END   
HET    D17             55
HETNAM     D17 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylide
HETNAM   2 D17 ne)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutam
HETNAM   3 D17 ic acid
FORMUL      D17    C23 H21 N3 O6 S2

RESIDUE   D18     61
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8' H9'1 H9'2 H9'3
CONECT      CAX    4 C8' H1'1 H1'2 H1'3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
CONECT     H1'3    1 CAX
END   
HET    D18             61
HETSYN     D18 FURAMIDINE DERIVATIVE
HETNAM     D18 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
FORMUL      D18    C24 H32 N4 O1

RESIDUE   D19     57
CONECT      C10    4 C9   C8  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C10  C9   N2   H8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     4 N2   N1   C4   H7
CONECT      N1     3 C7  HN11 HN12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   CB   O1
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 CB'  O1   C1'
CONECT      O1     2 CA   CA'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N1'  N2'  H7'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      N2'    3 C7'  C8' HN2'
CONECT      C8'    4 N2'  C9'  CAX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C8'  C9' H1'1 H1'2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT     HN2'    1 N2'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H1'1    1 CAX
CONECT     H1'2    1 CAX
END   
HET    D19             57
HETSYN     D19 FURAMIDINE DERIVATIVE
HETNAM     D19 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D19    C24 H28 N4 O1

RESIDUE   D1A     45
CONECT      O3     1 N7
CONECT      N7     3 O3   O2   C3
CONECT      O2     1 N7
CONECT      C3     3 N7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HA
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C4   C7   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HB
CONECT      C10    3 N2   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C13  C17  N3
CONECT      C17    4 C16 H171 H172 H173
CONECT      N3     2 C16  N4
CONECT      N4     3 N3   C18  H4N
CONECT      C18    3 N4   N6   N5
CONECT      N6     3 C18 H61N H62N
CONECT      N5     2 C18  H5N
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HB     1 N2
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H5N    1 N5
CONECT      H4N    1 N4
END   
HET    D1A             45
HETNAM     D1A N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phen
HETNAM   2 D1A yl]-7-nitro-1H-indole-2-carboxamide
FORMUL      D1A    C18 H17 N7 O3

RESIDUE   D1B     42
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C21 H221 H222
CONECT      N23    2 C21  H23
CONECT      C24    3 C18  N25  N26
CONECT      N25    2 C24  H25
CONECT      N26    3 C24 H261 H262
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 N23
CONECT      H25    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    D1B             42
HETNAM     D1B 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZI
HETNAM   2 D1B MIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
FORMUL      D1B    C19 H16 N6 S1

RESIDUE   D1C     48
CONECT      FAS    1 CAQ
CONECT      CAQ    3 FAS  CAR  CAP
CONECT      CAR    3 CAQ  CAM  H1
CONECT      CAM    3 CAR  FAT  CAN
CONECT      FAT    1 CAM
CONECT      CAN    3 CAM  FAU  CAO
CONECT      FAU    1 CAN
CONECT      CAO    3 CAN  CAP  H2
CONECT      CAP    3 CAQ  CAO  CAV
CONECT      CAV    4 CAP  CAW  H3   H4
CONECT      CAW    4 CAV  NAY  CAX  H5
CONECT      NAY    3 CAW  H6   H7
CONECT      CAX    4 CAW  NAZ  H9   H10
CONECT      NAZ    3 CAX  SBA  H11
CONECT      SBA    4 NAZ  OBB  OBC  NAL
CONECT      OBB    1 SBA
CONECT      OBC    1 SBA
CONECT      NAL    3 SBA  CAA  H12
CONECT      CAA    4 NAL  CAB  H13  H14
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  H15
CONECT      CAD    3 CAC  CAE  H16
CONECT      CAE    3 CAD  SAH  CAF
CONECT      SAH    4 CAE  OAJ  OAK  NAI
CONECT      OAJ    1 SAH
CONECT      OAK    1 SAH
CONECT      NAI    3 SAH  H17  H18
CONECT      CAF    3 CAE  CAG  H19
CONECT      CAG    3 CAB  CAF  H20
CONECT      H1     1 CAR
CONECT      H2     1 CAO
CONECT      H3     1 CAV
CONECT      H4     1 CAV
CONECT      H5     1 CAW
CONECT      H6     1 NAY
CONECT      H7     1 NAY
CONECT      H9     1 CAX
CONECT      H10    1 CAX
CONECT      H11    1 NAZ
CONECT      H12    1 NAL
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAC
CONECT      H16    1 CAD
CONECT      H17    1 NAI
CONECT      H18    1 NAI
CONECT      H19    1 CAF
CONECT      H20    1 CAG
END   
HET    D1C             48
HETNAM     D1C 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulf
HETNAM   2 D1C amoyl}amino)methyl]benzenesulfonamide
FORMUL      D1C    C16 H19 F3 N4 O4 S2

RESIDUE   D1D     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 S1   C4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D1D             16
HETNAM     D1D (4S,5S)-1,2-DITHIANE-4,5-DIOL
FORMUL      D1D    C4 H8 O2 S2

RESIDUE   D1F     50
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1F             50
HETNAM     D1F 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-
HETNAM   2 D1F 2,4(1H,3H)-dione
FORMUL      D1F    C17 H24 N2 O7

RESIDUE   D1G     29
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  C12
CONECT      C11    4 N_2 H111 H112 H113
CONECT      C12    4 N_2 H121 H122 H123
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D1G             29
HETNAM     D1G N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D1G    C12 H14 N2 O1

RESIDUE   D1H     46
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   CAA  C8
CONECT      CAA    4 N7  HAA1 HAA2 HAA3
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3  HAC1 HAC2 HAC3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   CAK
CONECT      CAK    4 N1   CAL HAK1 HAK2
CONECT      CAL    4 CAK  NBB HAL1 HAL2
CONECT      NBB    3 CAL  CAP  CAR
CONECT      CAP    3 NBB  OAF  CAV
CONECT      OAF    1 CAP
CONECT      CAV    3 CAP  NAX  CAT
CONECT      NAX    3 CAV  CAB  CAJ
CONECT      CAB    4 NAX HAB1 HAB2 HAB3
CONECT      CAJ    3 NAX  NAN  HAJ
CONECT      NAN    2 CAJ  CAT
CONECT      CAT    3 CAV  NAN  NAZ
CONECT      NAZ    3 CAT  CAD  CAR
CONECT      CAD    4 NAZ HAD1 HAD2 HAD3
CONECT      CAR    3 NBB  NAZ  OAH
CONECT      OAH    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H8     1 C8
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
END   
HET    D1H             46
HETSYN     D1H 1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
HETNAM     D1H 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PUR
HETNAM   2 D1H INE-2,6-DIONE)
FORMUL      D1H    C16 H18 N8 O4

RESIDUE   D1I     50
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C4   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 O5   C7   C9
CONECT      C9     4 C8   C10  H19  H29
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11 H110 H210
CONECT      C11    4 C10  C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12 H113 H213 H313
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H16' H26'
CONECT      O6'    2 C6' HO6'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H1'    1 C1'
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H313    1 C13
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H16'    1 C6'
CONECT     H26'    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1I             50
HETNAM     D1I 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-
HETNAM   2 D1I 2(3H)-one
FORMUL      D1I    C17 H24 N2 O7

RESIDUE   D1J     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C10  H19  H29
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11 H110 H210
CONECT      C11    4 C10 H111 H211 H311
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H16' H26'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H1'    1 C1'
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H311    1 C11
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H16'    1 C6'
CONECT     H26'    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1J             44
HETNAM     D1J 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-
HETNAM   2 D1J 2,4(1H,3H)-dione
FORMUL      D1J    C15 H20 N2 O7

RESIDUE   D1K     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C4   C8
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 O5   C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1K             44
HETNAM     D1K 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-
HETNAM   2 D1K 2(3H)-one
FORMUL      D1K    C15 H20 N2 O7

RESIDUE   D1L     33
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   C2A  O2   H2
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   O8
CONECT      O8     2 C8   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11 CL12  C13
CONECT     CL12    1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13 CL14
CONECT     CL14    1 C14
CONECT      H1A    1 O1A
CONECT      H2     1 C2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    D1L             33
HETNAM     D1L 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
FORMUL      D1L    C15 H12 Cl2 O4

RESIDUE   D1M     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     2 C5   C8
CONECT      C8     2 C7   H8
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    D1M             35
HETNAM     D1M 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H
HETNAM   2 D1M )-dione
FORMUL      D1M    C12 H14 N2 O7

RESIDUE   D1N     20
CONECT      O2     2 C2   HO2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C1   C9
CONECT      C1     3 C2   C10  O1
CONECT      O1     2 C1   HO1
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    D1N             20
HETSYN     D1N 1,2-DIHYDROXYNAPHTHALENE
HETNAM     D1N NAPHTHALENE-1,2-DIOL
FORMUL      D1N    C10 H8 O2

RESIDUE   D1P     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    D1P             24
HETSYN     D1P ABASIC DEOXYRIBOSE
HETNAM     D1P 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      D1P    C5 H11 O7 P1

RESIDUE   D1Q     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   C10  O18
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C9
CONECT      N19    3 C13  C20 HN19
CONECT      C20    3 N19  C21  O22
CONECT      C21    3 C20  N26  S29
CONECT      O22    1 C20
CONECT      C23    3 C15  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      N26    2 C21  C27
CONECT      C27    3 N26  C28  C33
CONECT      C28    3 C27  S29  C30
CONECT      S29    2 C21  C28
CONECT      C30    4 C28  N31  H30 H30A
CONECT      N31    3 C30  C32  C34
CONECT      C32    4 N31  C33  H32 H32A
CONECT      C33    4 C27  C32  H33 H33A
CONECT      C34    4 N31  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT     HO24    1 O24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    D1Q             63
HETNAM     D1Q 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propa
HETNAM   2 D1Q n-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2
HETNAM   3 D1Q -yl]carbonyl}amino)benzoic acid
FORMUL      D1Q    C26 H27 Cl1 N4 O4 S1

RESIDUE   D1R     81
CONECT      C39    4 C40  N3  H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      N4     3 C40  C33  C49
CONECT      C33    4 N4  H331 H332 H333
CONECT      C49    4 N4   C48 H491 H492
CONECT      C48    4 C49  N3  H481 H482
CONECT      N3     3 C39  C48  C8
CONECT      C8     3 N3   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9   HN1
CONECT      C9     4 N1   C10  C17  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18  HN2
CONECT      C18    4 N2   C19  C27  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C18  C28 H271 H272
CONECT      C28    4 C27  S1  H281 H282
CONECT      S1     4 C28  O4   O5   CAB
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      CAB    3 S1   CAA  CAD
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAD  HAF
CONECT      CAD    3 CAB  CAF  HAD
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
END   
HET    D1R             81
HETNAM     D1R NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHE
HETNAM   2 D1R NYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAM
HETNAM   3 D1R IDE
FORMUL      D1R    C32 H40 N4 O4 S1

RESIDUE   D1S     95
CONECT      CAA    4 OBA H1AA H2AA H3AA
CONECT      CAB    4 OBB H1AB H2AB H3AB
CONECT      CAC    4 CBE H1AC H2AC H3AC
CONECT      CAD    4 CBF H1AD H2AD H3AD
CONECT      CAE    4 CBM H1AE H2AE H3AE
CONECT      CAF    4 CBN H1AF H2AF H3AF
CONECT      CAG    4 NBS H1AG H2AG H3AG
CONECT      CAH    4 NBS H1AH H2AH H3AH
CONECT      NAI    3 CBD H1AI H2AI
CONECT      OAJ    1 CBD
CONECT      OAK    1 CBG
CONECT      OAL    1 CBK
CONECT      OAM    1 CBL
CONECT      OAN    2 CBP HOAN
CONECT      CAO    3 CAP  CAQ  HAO
CONECT      CAP    3 CAO  CBE  HAP
CONECT      CAQ    3 CAO  CBO  HAQ
CONECT      CAR    3 CBF  CBN  HAR
CONECT      CAS    3 CBH  CBK  HAS
CONECT      CAT    4 CAU  CAV H1AT H2AT
CONECT      CAU    4 CAT  NAY H1AU H2AU
CONECT      CAV    4 CAT  NBS H1AV H2AV
CONECT      CAW    4 CBI  CBM H1AW H2AW
CONECT      CAX    4 CBM  CBQ H1AX H2AX
CONECT      NAY    3 CAU  CBJ HNAY
CONECT      NAZ    3 CBG  CBH HNAZ
CONECT      OBA    2 CAA  CBO
CONECT      OBB    2 CAB  CBQ
CONECT      OBC    2 CBD  CBR
CONECT      CBD    3 NAI  OAJ  OBC
CONECT      CBE    3 CAC  CAP  CBG
CONECT      CBF    3 CAD  CAR  CBR
CONECT      CBG    3 OAK  NAZ  CBE
CONECT      CBH    3 CAS  NAZ  CBL
CONECT      CBI    3 CAW  CBJ  CBL
CONECT      CBJ    3 NAY  CBI  CBK
CONECT      CBK    3 OAL  CAS  CBJ
CONECT      CBL    3 OAM  CBH  CBI
CONECT      CBM    4 CAE  CAW  CAX  HBM
CONECT      CBN    4 CAF  CAR  CBP  HBN
CONECT      CBO    4 CAQ  OBA  CBR  HBO
CONECT      CBP    4 OAN  CBN  CBQ  HBP
CONECT      CBQ    4 CAX  OBB  CBP  HBQ
CONECT      CBR    4 OBC  CBF  CBO  HBR
CONECT      NBS    3 CAG  CAH  CAV
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     H1AE    1 CAE
CONECT     H2AE    1 CAE
CONECT     H3AE    1 CAE
CONECT     H1AF    1 CAF
CONECT     H2AF    1 CAF
CONECT     H3AF    1 CAF
CONECT     H1AG    1 CAG
CONECT     H2AG    1 CAG
CONECT     H3AG    1 CAG
CONECT     H1AH    1 CAH
CONECT     H2AH    1 CAH
CONECT     H3AH    1 CAH
CONECT     H1AI    1 NAI
CONECT     H2AI    1 NAI
CONECT     HOAN    1 OAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
END   
HET    D1S             95
HETNAM     D1S (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino
HETNAM   2 D1S )propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tet
HETNAM   3 D1S ramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21
HETNAM   4 D1S ),4,6,10,18-pentaen-9-yl carbamate
FORMUL      D1S    C33 H50 N4 O8

RESIDUE   D1T     33
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    D1T             33
HETNAM     D1T DECANE-1-THIOL
FORMUL      D1T    C10 H22 S1

RESIDUE   D1U     53
CONECT      CAA    4 SAS  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      NAD    3 CAT HNAD HNAA
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      FAG    1 CBD
CONECT      FAH    1 CBD
CONECT      FAI    1 CBD
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAK    3 CAJ  CAX  HAK
CONECT      CAL    3 CAV  CAW  HAL
CONECT      CAM    4 CAN  NAR  HAM HAMA
CONECT      CAN    4 CAM  SAS  HAN HANA
CONECT      CAO    4 CAU  CBC  HAO HAOA
CONECT      CAP    4 CAY  CBC  HAP HAPA
CONECT      NAQ    2 CAZ  NBB
CONECT      NAR    3 CAM  CAW HNAR
CONECT      SAS    2 CAA  CAN
CONECT      CAT    3 NAD  OAE  CAX
CONECT      CAU    3 OAF  CAO  CBA
CONECT      CAV    3 CAJ  CAL  NBB
CONECT      CAW    3 CAL  NAR  CAX
CONECT      CAX    3 CAK  CAT  CAW
CONECT      CAY    3 CAP  CBA  NBB
CONECT      CAZ    3 NAQ  CBA  CBD
CONECT      CBA    3 CAU  CAY  CAZ
CONECT      NBB    3 NAQ  CAV  CAY
CONECT      CBC    4 CAB  CAC  CAO  CAP
CONECT      CBD    4 FAG  FAH  FAI  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
END   
HET    D1U             53
HETNAM     D1U 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra
HETNAM   2 D1U hydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amin
HETNAM   3 D1U o}benzamide
FORMUL      D1U    C20 H23 F3 N4 O2 S1

RESIDUE   D1V     18
CONECT      O4     1 C3
CONECT      C3     3 O4   C4   N2
CONECT      C4     3 C3   C1   C5
CONECT      C1     3 C4   N1   C8
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   S1   N2
CONECT      S1     2 C2   HS1
CONECT      N2     3 C3   C2   HN2
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      HS1    1 S1
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    D1V             18
HETSYN     D1V 2-sulfanylquinazolin-4(3H)-one
HETNAM     D1V 2-mercapto(3H)quinazolinone
FORMUL      D1V    C8 H6 N2 O1 S1

RESIDUE   D1X     16
CONECT      OAA    2 CAH HOAA
CONECT      OAB    1 CAK
CONECT      OAC    1 CAH
CONECT      OAD    1 CAI
CONECT      CAE    3 CAI  CAJ  HAE
CONECT      CAF    4 CAJ  CAK  HAF HAFA
CONECT      NAG    3 CAI  CAK HNAG
CONECT      CAH    3 OAA  OAC  CAJ
CONECT      CAI    3 OAD  CAE  NAG
CONECT      CAJ    3 CAE  CAF  CAH
CONECT      CAK    3 OAB  CAF  NAG
CONECT     HOAA    1 OAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
END   
HET    D1X             16
HETNAM     D1X 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
FORMUL      D1X    C6 H5 N1 O4

RESIDUE   D20     36
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C    C2   H1
CONECT      C      3 C1   O    O9
CONECT      O      1 C
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N5  H4C1 H4C2
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   N61  N62
CONECT      N61    3 C6   C7   H61
CONECT      N62    2 C6   H62
CONECT      C7     4 N61  C10 H7C1 H7C2
CONECT      C8     4 O10 H8C1 H8C2 H8C3
CONECT      O9     2 C    H9
CONECT      O10    2 C8   C10
CONECT      C10    4 C7   O10 H101 H102
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H9     1 O9
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 N5
CONECT      H61    1 N61
CONECT      H62    1 N62
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    D20             36
HETNAM     D20 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
FORMUL      D20    C9 H20 N4 O3

RESIDUE   D22     52
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      C10    4 C11  N9   H10 H10A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      N9     3 C8   C10  HN9
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN9    1 N9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    D22             52
HETSYN     D22 Dioctylamine
HETNAM     D22 N-octyloctan-1-amine
FORMUL      D22    C16 H35 N1

RESIDUE   D23     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      N7     3 C2  HN71 HN72
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C8   C12  H13
CONECT      N14    2 C11  C15
CONECT      C15    3 N14  N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  N18
CONECT      N18    3 C17  C19  H18
CONECT      C19    4 N18  C20  C21  C22
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      C23    4 C15  F24  F25  F26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      F26    1 C23
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    D23             45
HETSYN     D23 DIN-234325
HETNAM     D23 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUI
HETNAM   2 D23 NAZOLIN-4-AMINE
FORMUL      D23    C19 H19 F3 N4

RESIDUE   D24     61
CONECT      C7     4 N2   N1   C4   H7
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7  H11A H12A
CONECT      C8     4 N2   C9   C12  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7'
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' H1'1 H1'2
CONECT      C8'    4 N2'  C9'  CCX  H8'
CONECT      C9'    3 C8'  CAX  H9'
CONECT      CAX    3 C9'  CBX H10'
CONECT      CBX    3 CAX  CCX H11'
CONECT      CCX    3 C8'  CBX H12'
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     H11A    1 N1
CONECT     H12A    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     HN2'    1 N2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT     H10'    1 CAX
CONECT     H11'    1 CBX
CONECT     H12'    1 CCX
END   
HET    D24             61
HETNAM     D24 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL
HETNAM   2 D24 ]-PHEN-1-YL]FURAN
FORMUL      D24    C28 H28 N4 O1

RESIDUE   D25     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C12  H4
CONECT      C6     3 C1   N10  H6
CONECT      O10    2 C3   N11
CONECT      N11    2 O10  C12
CONECT      C12    3 C4   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N6     2 C2   N10
CONECT      N10    3 C6   N6   H10
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D25             25
HETNAM     D25 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
FORMUL      D25    C12 H9 N3 O1

RESIDUE   D26     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   S3   C4
CONECT      C6     3 C1   N10  H6
CONECT      N11    2 C12  C4
CONECT      C12    3 N11  C13  S3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N6     2 C2   N10
CONECT      S3     2 C3   C12
CONECT      C4     3 C3   N11  H4
CONECT      N10    3 C6   N6   H10
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D26             25
HETNAM     D26 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
FORMUL      D26    C12 H9 N3 S1

RESIDUE   D27     41
CONECT      C1     3 C2   C3   C18
CONECT      C2     3 C1   N4   C20
CONECT      C3     3 C1   O11  O15
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   O12
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C9   C10  O17
CONECT      C8     3 C6   C13  H8
CONECT      C9     3 C7   C14  O19
CONECT      C10    3 C7   C13  H10
CONECT      O11    1 C3
CONECT      O12    1 C5
CONECT      C13    3 C8   C10  C16
CONECT      C14    3 C9   C16  H14
CONECT      O15    2 C3   H15
CONECT      C16    3 C13  C14  H16
CONECT      O17    2 C7   C21
CONECT      C18    3 C1   C23  H18
CONECT      O19    2 C9   C22
CONECT      C20    3 C2   C24  H20
CONECT      C21    4 O17 H211 H212 H213
CONECT      C22    4 O19 H221 H222 H223
CONECT      C23    3 C18  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H20    1 C20
CONECT      H15    1 O15
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
END   
HET    D27             41
HETNAM     D27 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benz
HETNAM   2 D27 oic acid
FORMUL      D27    C18 H17 N1 O5

RESIDUE   D28     37
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     2 C1   C7
CONECT      C4     3 C1   S8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C10  H6
CONECT      C7     3 N3   S8   N11
CONECT      S8     2 C4   C7
CONECT      C9     3 C5   C12  C13
CONECT      C10    3 C6   C12  H10
CONECT      N11    3 C7   C14  H11
CONECT      C12    3 C9   C10  F15
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 N11  C16  C17
CONECT      F15    1 C12
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C14  C19  H17
CONECT      C18    3 C16  C20  O21
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  C22
CONECT      O21    2 C18  H21
CONECT      C22    3 C20  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 O21
CONECT      H23    1 O23
END   
HET    D28             37
HETNAM     D28 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}
HETNAM   2 D28 -2-hydroxybenzoic acid
FORMUL      D28    C17 H13 F1 N2 O3 S1

RESIDUE   D2A     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C25
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N14  N17
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  N17  C18
CONECT      N17    3 C13  C16  H17
CONECT      C18    3 C16  C21  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  N23  N24
CONECT      N23    3 C22 H231 H232
CONECT      N24    2 C22  H24
CONECT      C25    3 C6   N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25  H27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 N24
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H27    1 N27
END   
HET    D2A             45
HETSYN     D2A DB921
HETNAM     D2A 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE
FORMUL      D2A    C21 H18 N6

RESIDUE   D2B     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAE
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAU  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 OAP  CAS  HAK
CONECT      CAL    4 CAY  HAL HALA HALB
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAK
CONECT      CAQ    3 CAF  CAV  CAY
CONECT      CAS    3 C5   CAF  CAK
CONECT      CAU    3 CAI  OAO  CAV
CONECT      CAV    3 CAJ  CAQ  CAU
CONECT      CAY    4 CAC  CAL  CAQ  HAY
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAY    1 CAY
END   
HET    D2B             44
HETNAM     D2B 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[
HETNAM   2 D2B 2,3-d]pyrimidine-2,4-diamine
FORMUL      D2B    C18 H20 N4 O2

RESIDUE   D2C     56
CONECT      C1     4 N1  H11A H12A  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     3 C3   O1   C20
CONECT      O1     1 C4
CONECT      C5     4 C3   C6   C18  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C16  H7
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O3   C14
CONECT      O3     2 C13  HO3
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C15  HO4
CONECT      C16    4 C7   C15  C17  H16
CONECT      C17    4 C16  O5   C18  H17
CONECT      O5     2 C17  HO5
CONECT      C18    4 C5   C17  C19  H18
CONECT      C19    3 C18  O6   C20
CONECT      O6     1 C19
CONECT      C20    4 C4   C19  C21  H20
CONECT      C21    3 C20  O7   N2
CONECT      O7     1 C21
CONECT      N2     3 C21 HN21 HN22
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT      H15    1 C15
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    D2C             56
HETNAM     D2C (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETH
HETNAM   2 D2C YLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5
HETNAM   3 D2C ,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      D2C    C21 H25 Cl1 N2 O7

RESIDUE   D2D     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAQ  CAS  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 OAP  CAS  HAJ
CONECT      CAK    4 CAA  CAL  C19  HAK
CONECT      CAL    4 CAK  CAQ  HAL HALA
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAJ
CONECT      CAQ    3 CAE  CAL  CAV
CONECT      CAS    3 C5   CAE  CAJ
CONECT      CAU    3 CAH  OAO  CAV
CONECT      CAV    3 CAI  CAQ  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      C19    4 CAK  H20  H21  H22
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H22    1 C19
END   
HET    D2D             47
HETNAM     D2D 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo
HETNAM   2 D2D [2,3-d]pyrimidine-2,4-diamine
FORMUL      D2D    C19 H22 N4 O2

RESIDUE   D2E     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAB
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAO
CONECT      C5     3 C4   C6   CAR
CONECT      C6     3 N1   C5   NAC
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      NAB    3 C2  HNAB HNAA
CONECT      NAC    3 C6  HNAC HNAD
CONECT      CAD    3 CAP  CAR  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 OAO  CAR  HAI
CONECT      CAJ    4 CAK  CAX  HAJ HAJA
CONECT      CAK    4 CAJ  CAX  HAK HAKA
CONECT      OAN    2 CAA  CAT
CONECT      OAO    2 C4   CAI
CONECT      CAP    3 CAD  CAU  CAX
CONECT      CAR    3 C5   CAD  CAI
CONECT      CAT    3 CAG  OAN  CAU
CONECT      CAU    3 CAH  CAP  CAT
CONECT      CAX    4 CAJ  CAK  CAP  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAC    1 NAC
CONECT     HNAD    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAX    1 CAX
END   
HET    D2E             42
HETNAM     D2E 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,
HETNAM   2 D2E 3-d]pyrimidine-2,4-diamine
FORMUL      D2E    C18 H18 N4 O2

RESIDUE   D2F     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAQ
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAR  CAT  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 OAQ  CAT  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAR  HAM HAMA
CONECT      OAP    2 CAB  CAV
CONECT      OAQ    2 C4   CAJ
CONECT      CAR    3 CAE  CAM  CAW
CONECT      CAT    3 C5   CAE  CAJ
CONECT      CAV    3 CAH  OAP  CAW
CONECT      CAW    3 CAI  CAR  CAV
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    D2F             47
HETNAM     D2F 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyr
HETNAM   2 D2F imidine-2,4-diamine
FORMUL      D2F    C19 H22 N4 O2

RESIDUE   D2G     26
CONECT      C_1    3 C_2  C_5  C_6
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  C_4  H_3
CONECT      C_4    3 C_3  N_1  H_4
CONECT      N_1    2 C_4  C_5
CONECT      C_5    3 C_1  N_1  H_5
CONECT      C_6    3 C_1  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10  C11  H1
CONECT      C11    4 N_2 H111 H112 H113
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_5    1 C_5
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 N_2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    D2G             26
HETNAM     D2G N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D2G    C11 H12 N2 O1

RESIDUE   D2H     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   OAP
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAU  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 OAP  CAS  HAK
CONECT      CAL    4 CAA  CAY  HAL HALA
CONECT      OAO    2 CAB  CAU
CONECT      OAP    2 C4   CAK
CONECT      CAQ    3 CAF  CAV  CAY
CONECT      CAS    3 C5   CAF  CAK
CONECT      CAU    3 CAI  OAO  CAV
CONECT      CAV    3 CAJ  CAQ  CAU
CONECT      CAY    4 CAC  CAL  CAQ  HAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAY    1 CAY
END   
HET    D2H             47
HETNAM     D2H 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]f
HETNAM   2 D2H uro[2,3-d]pyrimidine-2,4-diamine
FORMUL      D2H    C19 H22 N4 O2

RESIDUE   D2J     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      OAE    1 CAV
CONECT      OAF    2 CAV  H27
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBC  HAH
CONECT      CAI    3 NAQ  CBA  HAI
CONECT      CAJ    3 CAZ  CBB  HAJ
CONECT      CAK    4 CAL  CAM  HAK HAKA
CONECT      CAL    4 CAK  CAN  HAL HALA
CONECT      CAM    4 CAK  CAO  HAM HAMA
CONECT      CAN    4 CAL  OAU  HAN HANA
CONECT      CAO    4 CAM  CAV  HAO HAOA
CONECT      CAP    4 CBA  CBB  HAP HAPA
CONECT      NAQ    2 C4   CAI
CONECT      OAT    2 CAA  CBC
CONECT      OAU    2 CAN  CAZ
CONECT      CAV    3 OAE  OAF  CAO
CONECT      CAY    3 C5   CAB  CBA
CONECT      CAZ    3 CAG  CAJ  OAU
CONECT      CBA    3 CAI  CAP  CAY
CONECT      CBB    3 CAJ  CAP  CBC
CONECT      CBC    3 CAH  OAT  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      H27    1 OAF
END   
HET    D2J             58
HETNAM     D2J 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)
HETNAM   2 D2J methyl]-4-methoxyphenoxy}hexanoic acid
FORMUL      D2J    C22 H27 N5 O4

RESIDUE   D2K     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAP
CONECT      C5     3 C4   C6   CAZ
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAS  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      OAF    1 CAV
CONECT      CAG    3 CAH  CAX  HAG
CONECT      CAH    3 CAG  CBC  HAH
CONECT      CAI    3 NAP  CBA  HAI
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    4 CAA  OAT  HAK HAKA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  OAU  HAM HAMA
CONECT      CAN    4 CAL  CAV  HAN HANA
CONECT      CAO    4 CBA  CBB  HAO HAOA
CONECT      NAP    2 C4   CAI
CONECT      OAS    2 CAB  CBC
CONECT      OAT    2 CAK  CAV
CONECT      OAU    2 CAM  CAX
CONECT      CAV    3 OAF  CAN  OAT
CONECT      CAX    3 CAG  CAJ  OAU
CONECT      CAZ    3 C5   CAC  CBA
CONECT      CBA    3 CAI  CAO  CAZ
CONECT      CBB    3 CAJ  CAO  CBC
CONECT      CBC    3 CAH  OAS  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    D2K             58
HETNAM     D2K ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2K -6-yl)methyl]-4-methoxyphenoxy}butanoate
FORMUL      D2K    C22 H27 N5 O4

RESIDUE   D2M     40
CONECT      O29    2 C28 HO29
CONECT      C28    3 O29  C26  C24
CONECT      C26    3 C28  O32  C23
CONECT      O32    2 C26  C34
CONECT      C34    4 O32  H34 H34A H34B
CONECT      C23    3 C26  C21  H23
CONECT      C21    3 C23  C22  O20
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C28  C22  O31
CONECT      O31    2 C24  C33
CONECT      C33    4 O31  H33 H33A H33B
CONECT      O20    2 C21  C3
CONECT      C3     3 O20  C4   C2
CONECT      C4     3 C3   O10  C5
CONECT      O10    2 C4   C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O15
CONECT      O15    2 C2   C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT     HO29    1 O29
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    D2M             40
HETNAM     D2M 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
FORMUL      D2M    C16 H18 O6

RESIDUE   D2N     64
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAR
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAU  HAB HABA HABB
CONECT      CAC    4 CBB  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      OAF    1 CAX
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBE  HAH
CONECT      CAI    3 NAR  CBC  HAI
CONECT      CAJ    3 CAZ  CBD  HAJ
CONECT      CAK    4 CAA  OAV  HAK HAKA
CONECT      CAL    4 CAM  CAN  HAL HALA
CONECT      CAM    4 CAL  CAO  HAM HAMA
CONECT      CAN    4 CAL  CAP  HAN HANA
CONECT      CAO    4 CAM  OAW  HAO HAOA
CONECT      CAP    4 CAN  CAX  HAP HAPA
CONECT      CAQ    4 CBC  CBD  HAQ HAQA
CONECT      NAR    2 C4   CAI
CONECT      OAU    2 CAB  CBE
CONECT      OAV    2 CAK  CAX
CONECT      OAW    2 CAO  CAZ
CONECT      CAX    3 OAF  CAP  OAV
CONECT      CAZ    3 CAG  CAJ  OAW
CONECT      CBB    3 C5   CAC  CBC
CONECT      CBC    3 CAI  CAQ  CBB
CONECT      CBD    3 CAJ  CAQ  CBE
CONECT      CBE    3 CAH  OAU  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    D2N             64
HETNAM     D2N ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2N -6-yl)methyl]-4-methoxyphenoxy}hexanoate
FORMUL      D2N    C24 H31 N5 O4

RESIDUE   D2O     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAK  CAW  HAJ
CONECT      CAK    3 CAJ  CBC  HAK
CONECT      CAL    3 NAQ  CAY  HAL
CONECT      CAM    3 CAW  CAZ  HAM
CONECT      CAN    4 CAO  OAU  HAN HANA
CONECT      CAO    4 CAN  CAV  HAO HAOA
CONECT      CAP    4 CAY  CAZ  HAP HAPA
CONECT      NAQ    2 C4   CAL
CONECT      OAT    2 CAA  CBC
CONECT      OAU    2 CAN  CAW
CONECT      CAV    3 CAH  CAI  CAO
CONECT      CAW    3 CAJ  CAM  OAU
CONECT      CAY    3 CAL  CAP  CBB
CONECT      CAZ    3 CAM  CAP  CBC
CONECT      CBB    3 C5   CAB  CAY
CONECT      CBC    3 CAK  OAT  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    D2O             56
HETNAM     D2O 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2
HETNAM   2 D2O ,3-d]pyrimidine-2,4-diamine
FORMUL      D2O    C24 H25 N5 O2

RESIDUE   D2P     12
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   CL1  H3
CONECT      C4     4 C3   CL5 H4C1 H4C2
CONECT      CL5    1 C4
CONECT      CL1    1 C3
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    D2P             12
HETNAM     D2P (2S)-2,3-DICHLOROPROPAN-1-OL
FORMUL      D2P    C3 H6 Cl2 O1

RESIDUE   D2Q     61
CONECT      C1     4 C2   O47  H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C26  C44  H3   H3A
CONECT      C1'    3C2'A C6'A  C61
CONECT      N1'    2 C2'  C8A
CONECT      C2'    3 N1'  N2'  N3'
CONECT     C2'A    3 C1'  O2'  C3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      O2'    2C2'A  C21
CONECT      C21    4 O2'  C26  H21 H21A
CONECT      C26    4 C3   C21  H26 H26A
CONECT      C3'    3C2'A C4'A  H3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C4A
CONECT     C4'A    3 C3' C5'A  H4'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C44    4 C3   C45  H44 H44A
CONECT      C45    3 C44  O46  O47
CONECT      O46    1 C45
CONECT      O47    2 C1   C45
CONECT      C4A    3 C4'  C5'  C8A
CONECT      C5'    3 C4A  C51  C6'
CONECT     C5'A    3C4'A  O5' C6'A
CONECT      O5'    2C5'A  C5A
CONECT      C51    4 C5'  H51 H51A H51B
CONECT      C5A    4 O5'  H5A H5AA H5AB
CONECT      C6'    3 C5'  C61  C7'
CONECT     C6'A    3 C1' C5'A  H6'
CONECT      C61    4 C1'  C6'  H61 H61A
CONECT      C7'    3 C6'  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 N1'  C4A  N8'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1C4'A
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H6'    1C6'A
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H7'    1 C7'
END   
HET    D2Q             61
HETNAM     D2Q ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin
HETNAM   2 D2Q -6-yl)methyl]-4-methoxyphenoxy}pentanoate
FORMUL      D2Q    C23 H29 N5 O4

RESIDUE   D2R     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAQ
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAT  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      OAE    1 CAU
CONECT      OAF    2 CAU HOAF
CONECT      CAG    2 CAH  CAM
CONECT      CAH    2 CAG  CAZ
CONECT      CAI    3 CAJ  CAY  HAI
CONECT      CAJ    3 CAI  CAZ  HAJ
CONECT      CAK    3 NAQ  CBA  HAK
CONECT      CAL    3 CAY  CBB  HAL
CONECT      CAM    4 CAG  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAU  HAO HAOA
CONECT      CAP    4 CBA  CBB  HAP HAPA
CONECT      NAQ    2 C4   CAK
CONECT      OAT    2 CAA  CAY
CONECT      CAU    3 OAE  OAF  CAO
CONECT      CAX    3 C5   CAB  CBA
CONECT      CAY    3 CAI  CAL  OAT
CONECT      CAZ    3 CAH  CAJ  CBB
CONECT      CBA    3 CAK  CAP  CAX
CONECT      CBB    3 CAL  CAP  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT     HOAF    1 OAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    D2R             53
HETSYN     D2R 2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-m
HETSYN   2 D2R ethoxybenzyl]pyrido[2,3-d]pyrimidine
HETNAM     D2R 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)
HETNAM   2 D2R methyl]-4-methoxyphenyl}hex-5-ynoic acid
FORMUL      D2R    C22 H23 N5 O3

RESIDUE   D2S     28
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C2   HO1
CONECT      S1     2 S2   C3
CONECT      C2     3 C1   O1   C3
CONECT      S2     2 S1   C9
CONECT      C3     3 S1   C2   C4
CONECT      O3     2 C6   HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C8   H9
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C12  HO5
CONECT      C6     3 C1   O3   C5
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 O4   C7   C9
CONECT      C9     3 S2   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O5   C7   C11
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 O4
CONECT      H7     1 C7
END   
HET    D2S             28
HETSYN     D2S 4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
HETNAM     D2S 4,4'-disulfanediyldibenzene-1,3-diol
FORMUL      D2S    C12 H10 O4 S2

RESIDUE   D2V     73
CONECT      C1B    4 C1W  H1B H1BA H1BB
CONECT      C1W    4 C1B  C1C  C1X  H1W
CONECT      C1C    4 C1W  H1C H1CA H1CB
CONECT      C1X    4 C1W  C1D  C1J  H1X
CONECT      C1D    4 C1X  H1D H1DA H1DB
CONECT      C1J    3 C1X  C1K  H1J
CONECT      C1K    3 C1J  C1Y  H1K
CONECT      C1Y    4 C1K  C1E  C2B  H1Y
CONECT      C1E    4 C1Y  H1E H1EA H1EB
CONECT      C2B    4 C1Y  C1Q  C2C  H2B
CONECT      C1Q    4 C2B  C1P  H1Q H1QA
CONECT      C1P    4 C1Q  C2A  H1P H1PA
CONECT      C2A    4 C1P  C2C  C1V  H2A
CONECT      C2C    4 C2B  C2A  C1F  C1R
CONECT      C1F    4 C2C  H1F H1FA H1FB
CONECT      C1R    4 C2C  C1L  H1R H1RA
CONECT      C1L    4 C1R  C1M  H1L H1LA
CONECT      C1M    4 C1L  C1V  H1M H1MA
CONECT      C1V    3 C2A  C1M  C1I
CONECT      C1I    3 C1V  C1H  H1I
CONECT      C1H    3 C1I  C1U  H1H
CONECT      C1U    3 C1H  C1S  C1T
CONECT      C1S    4 C1U  C1Z  H1S H1SA
CONECT      C1Z    4 C1S  O1G  C1O  H1Z
CONECT      O1G    2 C1Z HO1G
CONECT      C1O    4 C1Z  C1N  H1O H1OA
CONECT      C1N    4 C1O  C1T  H1N H1NA
CONECT      C1T    3 C1U  C1N  C1A
CONECT      C1A    3 C1T  H1A H1AA
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1W    1 C1W
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1X    1 C1X
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT      H1Y    1 C1Y
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     H1EB    1 C1E
CONECT      H2B    1 C2B
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H2A    1 C2A
CONECT      H1F    1 C1F
CONECT     H1FA    1 C1F
CONECT     H1FB    1 C1F
CONECT      H1R    1 C1R
CONECT     H1RA    1 C1R
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT      H1Z    1 C1Z
CONECT     HO1G    1 O1G
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1N    1 C1N
CONECT     H1NA    1 C1N
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
END   
HET    D2V             73
HETSYN     D2V Vitamin D2, Ergocalciferol, Deltalin
HETNAM     D2V (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
FORMUL      D2V    C28 H44 O1

RESIDUE   D2X     44
CONECT      OAJ    2 PAW HOAJ
CONECT      PAW    4 OAJ  OAZ  OAX  OAV
CONECT      OAZ    2 PAW HOAZ
CONECT      OAX    1 PAW
CONECT      OAV    2 PAW  PAU
CONECT      PAU    4 OAV  OAI  OAY  OAT
CONECT      OAI    2 PAU HOAI
CONECT      OAY    1 PAU
CONECT      OAT    2 PAU  CAS
CONECT      CAS    4 OAT  CAR  HAS HASA
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAQ    3 CAR  CAH  SAP
CONECT      CAH    3 CAQ  CAB  NAG
CONECT      CAB    4 CAH  HAB HABA HABB
CONECT      SAP    2 CAQ  CAO
CONECT      CAO    3 SAP  NAG  HAO
CONECT      NAG    3 CAH  CAO  CAF
CONECT      CAF    4 NAG  CAE  HAF HAFA
CONECT      CAE    3 CAF  CAN  CAD
CONECT      CAN    3 CAE  NAM  HAN
CONECT      NAM    2 CAN  CAL
CONECT      CAL    3 NAM  CAK  NAC
CONECT      CAK    4 CAL  HAK HAKA HAKB
CONECT      NAC    2 CAL  CAD
CONECT      CAD    3 CAE  NAC  OAA
CONECT      OAA    2 CAD  H19
xxCONECT     HOAJ    1 OAJ
xxCONECT     HOAZ    1 OAZ
xxCONECT     HOAI    1 OAI
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAO    1 CAO
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      H19    1 OAA
END   
HET    D2X             44
HETNAM     D2X 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)
HETNAM   2 D2X -hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,
HETNAM   3 D2X 3-thiazol-3-ium
FORMUL      D2X    C12 H18 N3 O8 P2 S1 1+

RESIDUE    D3     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1A  H1'
CONECT      N1A    3 C1'  C2A  C5A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  C1B
CONECT      C5A    3 N1A  C4A  H5A
CONECT      C1B    3 C4A  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  N
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N      3 C3B  C    HN
CONECT      C      3 N    O    C1C
CONECT      O      1 C
CONECT      C1C    3 C    C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C  C5C  H4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H2A    1 C2A
CONECT      H5A    1 C5A
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    D3              54
HETNAM     D3  1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLI
HETNAM   2 D3  MIDAZOLE
FORMUL      D3     C21 H22 N3 O7 P1

RESIDUE   D30     69
CONECT      C2     3 C6   C5   C1
CONECT      C3     3 C8   C1   S7
CONECT      C6     4 C2   C12  H6   H6A
CONECT      C7     4 O1   C11  H7   H7A
CONECT      C9     4 C12  C4   H9   H9A
CONECT      C10    3 C5   C8   H10
CONECT      C20    3 C16  C23  H20
CONECT      C21    4 C19  C22  H21 H21A
CONECT      C26    3 C27  C28  O25
CONECT      C27    3 C26  C29  H27
CONECT      C28    3 C26  C30  H28
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C29  C30  C32
CONECT      C32    4 C31  F35  F33  F34
CONECT      O21    1 C17
CONECT      C17    3 O21  O22  C14
CONECT      O22    2 C17 HO22
CONECT      C14    4 C17  O11  H14 H14A
CONECT      O11    2 C14  C5
CONECT      C5     3 C2   C10  O11
CONECT      C8     3 C3   C10  H8
CONECT      C12    4 C6   C9   H12 H12A
CONECT      C4     4 C9   C1   H4   H4A
CONECT      C1     3 C2   C3   C4
CONECT      S7     2 C3   C13
CONECT      C13    3 S7   C16  C15
CONECT      C16    3 C20  C13  H16
CONECT      C15    3 C13  O1   C18
CONECT      O1     2 C7   C15
CONECT      C11    2 C7   C19
CONECT      C19    2 C21  C11
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C18    3 C15  C23  H18
CONECT      C23    3 C20  C18  C24
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C26  C24
CONECT      F35    1 C32
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     HO22    1 O22
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    D30             69
HETNAM     D30 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phen
HETNAM   2 D30 oxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthale
HETNAM   3 D30 n-1-yl)oxy]acetic acid
FORMUL      D30    C31 H29 F3 O5 S1

RESIDUE   D31     62
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C6   C10  H3
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   C20
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C3   C9  H101 H102
CONECT      C20    4 N8   C21 H201 H202
CONECT      C21    3 C20  N24  O53
CONECT      N24    3 C21  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C33
CONECT      C31    3 C29  C32  N55
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C30  C32  O54
CONECT      N34    3 C35  N55  H34
CONECT      C35    3 C32  N34  C36
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C36  C40 H411 H412
CONECT      O53    1 C21
CONECT      O54    1 C33
CONECT      N55    2 C31  N34
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 N34
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    D31             62
HETSYN     D31 DIN-101312
HETNAM     D31 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO
HETNAM   2 D31 -2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE
FORMUL      D31    C24 H31 N5 O2

RESIDUE   D32     59
CONECT      O22    2 C17 HO22
CONECT      C17    3 O22  O21  C14
CONECT      O21    1 C17
CONECT      C14    4 C17  O11  H14 H14A
CONECT      O11    2 C14  C5
CONECT      C5     3 O11  C10  C2
CONECT      C10    3 C5   C8   H10
CONECT      C8     3 C10  C3   H8
CONECT      C2     3 C5   C6   C1
CONECT      C6     4 C2   H6   H6A  H6B
CONECT      C1     3 C2   C4   C3
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      C3     3 C8   C1   S7
CONECT      S7     2 C3   C13
CONECT      C13    3 S7   C16  C15
CONECT      C16    3 C13  C20  H16
CONECT      C20    3 C16  C23  H20
CONECT      C15    3 C13  O1   C18
CONECT      O1     2 C15  C7
CONECT      C7     4 O1   C11  H7   H7A
CONECT      C11    2 C7   C19
CONECT      C19    2 C11  H19
CONECT      C18    3 C15  C23  H18
CONECT      C23    3 C20  C18  C24
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24  C26
CONECT      C26    3 O25  C28  C27
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C31  H30
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C30  C29  C32
CONECT      C32    4 C31  F34  F35  F33
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      F33    1 C32
CONECT     HO22    1 O22
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    D32             59
HETNAM     D32 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluor
HETNAM   2 D32 omethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic a
HETNAM   3 D32 cid
FORMUL      D32    C27 H23 F3 O5 S1

RESIDUE   D33     30
CONECT      C4     3 C5   N3   H44
CONECT      C5     3 C4   N1   H55
CONECT      C2     3 N1   N3   H22
CONECT      N1     3 C5   C2   C1'
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      N3     2 C4   C2
CONECT      C2'    4 C1'  C3' H22' H12'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H55    1 C5
CONECT      H22    1 C2
CONECT      H44    1 C4
CONECT     H22'    1 C2'
CONECT     H12'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    D33             30
HETNAM     D33 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 D33 -1H-imidazole
FORMUL      D33    C8 H13 N2 O6 P1

RESIDUE   D34     63
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C11  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C8   C10  H11  H12
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CBX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 C8'  CAX H1'1 H1'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
END   
HET    D34             63
HETNAM     D34 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D34    C26 H32 N4 O1

RESIDUE   D35     75
CONECT      C7     4 N2   N1   C4   H77
CONECT      N2     3 C7   C8   HN2
CONECT      N1     3 C7   HN1 HN2A
CONECT      C8     4 N2   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  H01  H02
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C8   C12  H31  H32
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C7   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C1   O1   CB
CONECT      O1     2 CA   CA'
CONECT      CB     3 CA   CB'  HB
CONECT      CB'    3 CB   CA'  HB'
CONECT      CA'    3 O1   CB'  C1'
CONECT      C1'    3 CA'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  N2'  N1'  H7B
CONECT      N2'    3 C7'  C8' HN2'
CONECT      N1'    3 C7' HN'1 HN'2
CONECT      C8'    4 N2'  C9'  CDX  H8'
CONECT      C9'    4 C8'  CAX H9'1 H9'2
CONECT      CAX    4 C9'  CBX H0'1 H0'2
CONECT      CBX    4 CAX  CCX H1'1 H1'2
CONECT      CCX    4 CBX  CDX H2'1 H2'2
CONECT      CDX    4 C8'  CCX H3'1 H3'2
CONECT      H77    1 C7
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H01    1 C10
CONECT      H02    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HB'    1 CB'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7B    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H0'1    1 CAX
CONECT     H0'2    1 CAX
CONECT     H1'1    1 CBX
CONECT     H1'2    1 CBX
CONECT     H2'1    1 CCX
CONECT     H2'2    1 CCX
CONECT     H3'1    1 CDX
CONECT     H3'2    1 CDX
END   
HET    D35             75
HETNAM     D35 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
FORMUL      D35    C30 H40 N4 O1

RESIDUE   D36     59
CONECT      S      4 C1   N1   O1   O2
CONECT      C1     4 S    H1   H1A  H1B
CONECT      N1     3 S    C2   C4
CONECT      O1     1 S
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 C3   HN2 HN2A
CONECT      O2     1 S
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     3 C7   C8   HN3
CONECT      C4     3 N1   C5   N8
CONECT      N4     2 C8   C9
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 N6   C9   C10
CONECT      C6     3 C5   C7   H6
CONECT      N6     2 N5   C17
CONECT      C7     3 N3   C6   C20
CONECT      N7     2 C8   C19
CONECT      C8     3 N3   N4   N7
CONECT      N8     2 C4   C20
CONECT      C9     3 N4   N5   C18
CONECT      C10    4 N5   C11  C16  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C10  C15  H16 H16A
CONECT      C17    3 N6   C18  H17
CONECT      C18    3 C9   C17  C19
CONECT      C19    3 N7   C18  H19
CONECT      C20    3 C7   N8   H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    D36             59
HETNAM     D36 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d
HETNAM   2 D36 ]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
FORMUL      D36    C20 H28 N8 O2 S1

RESIDUE   D37     51
CONECT      N1     3 S    C2   HN1
CONECT      N3     2 C6   C7
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C18  N2
CONECT      C6     3 N3   N2   N6
CONECT      C7     3 N3   C16  N4
CONECT      C8     4 N4   C14  C9   H8
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C15    3 C16  N5   H15
CONECT      C17    3 N6   C16  H17
CONECT      O2     1 S
CONECT      S      4 N1   O2   O1   C1
CONECT      O1     1 S
CONECT      C1     4 S    H1   H1A  H1B
CONECT      C2     3 N1   N7   C3
CONECT      N7     2 C2   C18
CONECT      C18    3 C5   N7   H18
CONECT      C3     3 C4   C2   H3
CONECT      N2     3 C5   C6   HN2
CONECT      N6     2 C6   C17
CONECT      C16    3 C7   C15  C17
CONECT      N5     2 C15  N4
CONECT      N4     3 C7   C8   N5
CONECT      C14    4 C8   C13  H14 H14A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    D37             51
HETNAM     D37 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)a
HETNAM   2 D37 mino]pyridin-2-yl}methanesulfonamide
FORMUL      D37    C18 H23 N7 O2 S1

RESIDUE   D38     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      C10    4 C5   N11  H10 H10A
CONECT      N11    3 C10  C12  N15
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  N14  C16
CONECT      N14    2 C13  N15
CONECT      N15    2 N11  N14
CONECT      C16    4 C13  C17  H16 H16A
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    3 C17  N22  O27
CONECT      N22    3 C21  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      O27    1 C21
CONECT      C28    4 C23  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31 HN32 HN3A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    D38             63
HETNAM     D38 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-y
HETNAM   2 D38 l]methyl}-3-methylbutanoyl]-L-lysine
FORMUL      D38    C22 H31 N5 O5

RESIDUE   D3A     69
CONECT      C37    4 O36  H1   H2   H3
CONECT      O36    2 C37  C21
CONECT      C21    3 O36  C20  C8
CONECT      C20    3 C21  O34  C19
CONECT      O34    2 C20  C35
CONECT      C35    4 O34  H4   H5   H6
CONECT      C19    3 C20  C18  H7
CONECT      C18    3 C19  C17  H8
CONECT      C17    3 C18  C8   H9
CONECT      C8     3 C21  C17  C7
CONECT      C7     4 C8   C1   O6   H10
CONECT      C1     3 C7   C2   C16
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   C9   H11
CONECT      C4     3 C5   C10  N3
CONECT      C10    3 C4   C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  N3   H14
CONECT      N3     3 C4   C12  C2
CONECT      C2     3 C1   N3   C13
CONECT      C13    3 C2   C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  CL1
CONECT      C16    3 C1   C15  H17
CONECT      CL1    1 C15
CONECT      C9     4 C5   C22  H18  H19
CONECT      C22    3 C9   O24  N23
CONECT      O24    1 C22
CONECT      N23    3 C22  C25  C29
CONECT      C25    4 N23  C26  H20  H21
CONECT      C26    4 C25  C27  H22  H23
CONECT      C27    4 C26  C28  C30  H24
CONECT      C28    4 C27  C29  H25  H26
CONECT      C29    4 N23  C28  H27  H28
CONECT      C30    4 C27  C31  H29  H30
CONECT      C31    3 C30  O32  O33
CONECT      O32    2 C31  H31
CONECT      O33    1 C31
CONECT      H1     1 C37
CONECT      H2     1 C37
CONECT      H3     1 C37
CONECT      H4     1 C35
CONECT      H5     1 C35
CONECT      H6     1 C35
CONECT      H7     1 C19
CONECT      H8     1 C18
CONECT      H9     1 C17
CONECT      H10    1 C7
CONECT      H11    1 C5
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 O32
END   
HET    D3A             69
HETSYN     D3A 2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H
HETSYN   2 D3A -pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperid
HETSYN   3 D3A inyl)acetic acid
HETNAM     D3A (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyr
HETNAM   2 D3A rolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl
HETNAM   3 D3A )acetic acid
FORMUL      D3A    C29 H31 Cl1 N2 O6

RESIDUE   D3E     58
CONECT      F25    1 C21
CONECT      C21    4 F25  F23  F24  C2
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      C2     4 C21  C1   O22  C3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O22    2 C2  HO22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   C9
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C9     3 C6   O11  N10
CONECT      O11    1 C9
CONECT      N10    3 C9   C12  C15
CONECT      C12    4 N10  C14  C13  H12
CONECT      C14    4 C12  C13  H14 H14A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C15    4 N10  C20  C16  H15
CONECT      C20    4 C15  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  C26  H18
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C26    3 C18  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  N28  H29
CONECT      N28    2 C29  C27
CONECT      C27    3 C26  N28  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HO22    1 O22
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
END   
HET    D3E             58
HETNAM     D3E N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S
HETNAM   2 D3E )-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
FORMUL      D3E    C24 H27 F3 N2 O2

RESIDUE   D3F     35
CONECT      C1     3 C2   C6   CL2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      S1     4 C4   O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  N2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N1
CONECT      N1     3 C13  O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C14    4 C11  F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      N2     3 C9   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      CL1    1 C3
CONECT      CL2    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    D3F             35
HETSYN     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETSYN   2 D3F -(TRIFLUOROMETHYL) BENZENE
HETNAM     D3F 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5
HETNAM   2 D3F -(TRIFLUOROMETHYL)BENZENE
FORMUL      D3F    C14 H7 Cl2 F3 N2 O6 S1

RESIDUE   D3G     23
CONECT      C_1    3 C_2  C_5  H_1
CONECT      C_2    3 C_1  C_3  H_2
CONECT      C_3    3 C_2  N_1  H_3
CONECT      N_1    2 C_3  C_4
CONECT      C_4    3 N_1  C_5  H_4
CONECT      C_5    3 C_1  C_4  C_6
CONECT      C_6    3 C_5  C_7  O_1
CONECT      C_7    3 C_6  C_8  H_7
CONECT      C_8    3 C_7  C_9  H_8
CONECT      C_9    3 C_8  O_1  C10
CONECT      O_1    2 C_6  C_9
CONECT      C10    4 C_9  N_2 H101 H102
CONECT      N_2    3 C10 H_21 H_22
CONECT      H_1    1 C_1
CONECT      H_2    1 C_2
CONECT      H_3    1 C_3
CONECT      H_4    1 C_4
CONECT      H_7    1 C_7
CONECT      H_8    1 C_8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H_21    1 N_2
CONECT     H_22    1 N_2
END   
HET    D3G             23
HETNAM     D3G (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
FORMUL      D3G    C10 H10 N2 O1

RESIDUE   D3M     19
CONECT      CL1    1 C5
CONECT      CL2    1 C2
CONECT      C1     3 C2   C6   C7
CONECT      O1     2 C7   HO1
CONECT      C2     3 CL2  C1   C3
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C6   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 CL1  C4   C6
CONECT      C6     3 C1   O3   C5
CONECT      C7     3 C1   O1   O2
CONECT      C8     4 O3   H8   H8A  H8B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    D3M             19
HETSYN     D3M Dicamba
HETNAM     D3M 3,6-dichloro-2-methoxybenzoic acid
FORMUL      D3M    C8 H6 Cl2 O3

RESIDUE   D3N     43
CONECT      O1P    2 P    H1
CONECT      P      4 O1P  O2P  O5'  OP3
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  C1'  H8   H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 N3   C5   C13
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   H12
CONECT      C8     3 C7   C9   H13
CONECT      C9     3 C8   C10  H14
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C13    3 C4   C12  H17
CONECT      H1     1 O1P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 C2'
CONECT      H10    1 C1'
CONECT      H11    1 N3
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      OP3    2 P    H2
CONECT      H2     1 OP3
END   
HET    D3N             43
HETNAM     D3N 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 D3N -1H-perimidin-2(3H)-one
FORMUL      D3N    C16 H17 N2 O7 P1

RESIDUE   D3O      4
CONECT      O      3 D1   D2   D3
CONECT      D1     1 O
CONECT      D2     1 O
CONECT      D3     1 O
END   
HET    D3O              4
HETSYN     D3O perdeuterated oxonium
HETNAM     D3O trideuteriooxidanium
FORMUL      D3O    O1 1+

RESIDUE   D3P     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H5     1 O5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D3P             22
HETNAM     D3P (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      D3P    C8 H9 N1 O4

RESIDUE   D3T     45
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   HO1
CONECT      O3G    2 PG  HOG3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOB2    1 O2B
xxCONECT     HOG3    1 O3G
xxCONECT      HO1    1 O2G
END   
HET    D3T             45
HETNAM     D3T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
FORMUL      D3T    C10 H17 N2 O13 P3

RESIDUE   D3X     57
CONECT      C1     4 C2   O8   O10  H1
CONECT      N1     3 C3   O11  HN1
CONECT      O1     1 C3
CONECT      S1     4 N2   O2   O3   C12
CONECT      C2     4 C1   O4   C7   H2
CONECT      N2     3 S1   C9   C10
CONECT      O2     1 S1
CONECT      C3     3 N1   O1   C10
CONECT      O3     1 S1
CONECT      C4     4 C5   O9   H4   H4A
CONECT      O4     2 C2   HO4
CONECT      C5     4 C4   C6   O8   H5
CONECT      O5     2 C7   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C2   O5   C6   H7
CONECT      O7     2 C16  C17
CONECT      C8     4 C9   O10  H8   H8A
CONECT      O8     2 C1   C5
CONECT      C9     4 N2   C8   H9   H9A
CONECT      O9     2 C4   HO9
CONECT      C10    4 N2   C3   H10 H10A
CONECT      O10    2 C1   C8
CONECT      C11    3 C14  C16  H11
CONECT      O11    2 N1  HO11
CONECT      C12    3 S1   C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C12  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 O7   C11  C15
CONECT      C17    4 O7   H17 H17A H17B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    D3X             57
HETNAM     D3X N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,
HETNAM   2 D3X 5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-
HETNAM   3 D3X pyran-2-yl]oxy}ethyl)amino}acetamide
FORMUL      D3X    C17 H26 N2 O11 S1

RESIDUE   D3Z     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
END   
HET    D3Z             28
HETNAM     D3Z 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-d
HETNAM   2 D3Z ione
FORMUL      D3Z    C9 H12 N2 O5

RESIDUE   D42     54
CONECT      C1     4 C2   N6   H11  H12
CONECT      C2     4 C1   N3  H21A  H22
CONECT      N3     3 C2   C4   N19
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C1   C5   C15
CONECT      C15    4 N6  H151 H152 H153
CONECT      N19    3 N3   C20  H19
CONECT      C20    3 N19  N21  O47
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C22  C26  C33
CONECT      C31    3 C26  C32  N34
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C27  C32  O50
CONECT      N34    2 C31  N35
CONECT      N35    3 N34  C36  H35
CONECT      C36    3 C32  N35  C37
CONECT      C37    3 C36  S38  C41
CONECT      S38    2 C37  C39
CONECT      C39    3 S38  N40  C46
CONECT      N40    2 C39  C41
CONECT      C41    3 C37  N40  C42
CONECT      C42    4 C41 H421 H422 H423
CONECT      C46    4 C39 H461 H462 H463
CONECT      O47    1 C20
CONECT      O50    1 C33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H35    1 N35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    D42             54
HETSYN     D42 DPH-042562
HETNAM     D42 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO
HETNAM   2 D42 [1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA
FORMUL      D42    C21 H23 N7 O2 S1

RESIDUE   D44     38
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C12
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   C9   C5
CONECT      C9     3 C4   C8   H2
CONECT      C8     3 C9   C7   H3
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C4   C6   C10
CONECT      C10    4 C5   C11  H6   H7
CONECT      C11    4 C10  H8   H9   H10
CONECT      C12    4 C2   S13  H11  H12
CONECT      S13    2 C12  C14
CONECT      C14    3 S13  N18  N15
CONECT      N18    3 C14  C17  H13
CONECT      C17    3 N18  N22  C16
CONECT      N22    2 C17  C21
CONECT      C21    3 N22  C20  H14
CONECT      C20    3 C21  C19  H15
CONECT      C19    3 C20  C16  H16
CONECT      C16    3 C17  C19  N15
CONECT      N15    2 C14  C16
CONECT      H1     1 N3
CONECT      H2     1 C9
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 N18
CONECT      H14    1 C21
CONECT      H15    1 C20
CONECT      H16    1 C19
END   
HET    D44             38
HETNAM     D44 N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfa
HETNAM   2 D44 nyl)acetamide
FORMUL      D44    C16 H16 N4 O1 S1

RESIDUE   D46     48
CONECT      C1     3 C2   C6   H1
CONECT      CL1    1 C17
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    3 C9   S16  C19
CONECT      O11    1 C9
CONECT      N12    3 C4   C13 HN12
CONECT      C13    3 N12  C14  O15
CONECT      C14    3 C13  N20  S23
CONECT      O15    1 C13
CONECT      S16    2 C10  C17
CONECT      C17    3 CL1  S16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C10  C18  H19
CONECT      N20    2 C14  C21
CONECT      C21    3 N20  C22  C27
CONECT      C22    3 C21  S23  C24
CONECT      S23    2 C14  C22
CONECT      C24    4 C22  N25  H24 H24A
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C21  C26  H27 H27A
CONECT      C28    4 N25  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT     HN12    1 N12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    D46             48
HETNAM     D46 N-[2-({[(5-chlorothiophen-2-yl)carbonyl]amino}methyl)ph
HETNAM   2 D46 enyl]-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]py
HETNAM   3 D46 ridine-2-carboxamide
FORMUL      D46    C20 H19 Cl1 N4 O2 S2

RESIDUE   D4D     38
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    1 PB
CONECT      O3B    2 PB  H3BO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2' H3'C
CONECT      C2'    3 C3'  C1' H2'C
CONECT      C1'    4 O4'  C2'  N1  H1'C
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H66
xxCONECT     H2AO    1 O2A
xxCONECT     H1BO    1 O1B
xxCONECT     H3BO    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H2'C    1 C2'
CONECT     H1'C    1 C1'
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H66    1 C6
END   
HET    D4D             38
HETNAM     D4D 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-DIPHOSPHATE
FORMUL      D4D    C10 H14 N2 O10 P2

RESIDUE   D4G     22
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   N_1  H2
CONECT      N_1    2 C2   C1
CONECT      C1     3 N_1  C5   H1
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C3   C5   S_1
CONECT      S_1    2 C4   S_2
CONECT      S_2    2 S_1  C6
CONECT      C6     3 S_2  C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N_2  H8
CONECT      N_2    2 C8   C9
CONECT      C9     3 N_2  C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    D4G             22
HETNAM     D4G 4,4'-DIPYRIDYL DISULFIDE
FORMUL      D4G    C10 H8 N2 S2

RESIDUE   D4M     33
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
END   
HET    D4M             33
HETSYN     D4M 2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE,
HETSYN   2 D4M  2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE
HETNAM     D4M [(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-
HETNAM   2 D4M YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      D4M    C10 H13 N2 O7 P1

RESIDUE   D4N     56
CONECT      O1     1 C3
CONECT      C1     4 C3   C6   C14  C23
CONECT      C2     4 C5   F4   F1   F3
CONECT      C3     3 O1   C1   N1
CONECT      C5     4 C2   C7   C8   O6
CONECT      C6     4 C1   C14  H6   H6A
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C1   C6   H14 H14A
CONECT      C18    4 N17  C19  H18 H18A
CONECT      F4     1 C2
CONECT      F1     1 C2
CONECT      F3     1 C2
CONECT      O6     2 C5   HO6
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 C18  S14  C22
CONECT      C22    4 N17  C68  C21  H22
CONECT      C68    4 C22  H68 H68A H68B
CONECT      C21    4 C22  N20  H21 H21A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C21  C19  C23
CONECT      C23    4 C1   N20  H23 H23A
CONECT      N1     3 C3   HN1 HN1A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HO6    1 O6
CONECT      H22    1 C22
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    D4N             56
HETNAM     D4N 1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy
HETNAM   2 D4N -1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cy
HETNAM   3 D4N clopropanecarboxamide
FORMUL      D4N    C19 H26 F3 N3 O4 S1

RESIDUE   D4P     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    D4P             21
HETNAM     D4P (2S)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      D4P    C8 H9 N1 O3

RESIDUE   D4T     43
CONECT      PC     4 O1C  O2C  O3C  O7'
CONECT      O1C    2 PC  H1CO
CONECT      O2C    2 PC  H2CO
CONECT      O3C    1 PC
CONECT      O7'    2 PC   PB
CONECT      PB     4 O7'  O1B  O2B  O6'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  H2BO
CONECT      O6'    2 PB   PA
CONECT      PA     4 O6'  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2' H1'C
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H66
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  HCA1 HCA2 HCA3
CONECT      C2'    3 C1'  C3' H2'C
CONECT      C3'    3 C4'  C2' H3'C
xxCONECT     H1CO    1 O1C
xxCONECT     H2CO    1 O2C
xxCONECT     H2BO    1 O2B
xxCONECT     H2AO    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      H66    1 C6
CONECT      HN3    1 N3
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H2'C    1 C2'
CONECT     H3'C    1 C3'
END   
HET    D4T             43
HETNAM     D4T 2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-TRIPHOSPHATE
FORMUL      D4T    C10 H15 N2 O13 P3

RESIDUE   D50     60
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C6
CONECT      C2     4 C1   C3   C4   H2
CONECT      N2     3 C8   HN2 HN2A
CONECT      O2     2 C7   HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 C13  C14
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     2 C23  HO4
CONECT      C5     4 N1   C4   C23  H5
CONECT      O5     1 C23
CONECT      C6     3 N1   O1   C7
CONECT      C7     4 O2   C6   C8   H7
CONECT      C8     4 N2   C7   C9   H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O3   C12  C21
CONECT      C14    4 O3   C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C10  C21  H22
CONECT      C23    3 O4   C5   O5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    D50             60
HETSYN     D50 Bestatin derivative 7d
HETNAM     D50 N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybut
HETNAM   2 D50 anoyl}-L-leucine
FORMUL      D50    C23 H30 N2 O5

RESIDUE   D53     27
CONECT      CAD    3 CAE  CAF  H1
CONECT      CAE    3 CAD  CAG  H2
CONECT      CAF    3 CAD  CAH  H3
CONECT      CAG    3 CAE  CAM  H4
CONECT      CAH    3 CAF  CAM  H5
CONECT      CAI    4 CAJ  NAL  H6   H7
CONECT      CAJ    4 CAI  SAN  H8   H9
CONECT      CAK    4 CAM  NAL  H10  H11
CONECT      CAM    3 CAG  CAH  CAK
CONECT      NAL    3 CAI  CAK  H12
CONECT      OAA    1 SAN
CONECT      OAB    1 SAN
CONECT      OAC    2 SAN  H13
CONECT      SAN    4 CAJ  OAA  OAB  OAC
CONECT      H1     1 CAD
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAG
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 NAL
CONECT      H13    1 OAC
END   
HET    D53             27
HETNAM     D53 2-(benzylamino)ethanesulfonic acid
FORMUL      D53    C9 H13 N1 O3 S1

RESIDUE   D54     20
CONECT      OAA    1 CAE
CONECT      OAB    2 CAF HOAB
CONECT      OAC    1 CAI
CONECT      OAD    1 CAJ
CONECT      CAE    3 OAA  CAF  HAE
CONECT      CAF    4 OAB  CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  OAK  HAG
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 OAC  CAH  CAJ
CONECT      CAJ    3 OAD  CAI  OAL
CONECT      OAK    2 CAG HOAK
CONECT      OAL    2 CAJ HOAL
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
END   
HET    D54             20
HETSYN     D54 5-keto-4-deoxy-D-Galacturonate
HETNAM     D54 4-deoxy-L-threo-hex-5-ulosuronic acid
FORMUL      D54    C6 H8 O6

RESIDUE   D55     55
CONECT      C3     4 C2   O8  H3C1 H3C2
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C5     4 C6   O3  H5C1 H5C2
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C9     3 C8   C11  H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C31  O3
CONECT      C31    3 C7   C12  H31
CONECT      C12    3 C31  N13  C11
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      C28    3 C20  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      O3     2 C5   C7
CONECT      C30    3 C16  C28  H30
CONECT      O8     2 C3   C11
CONECT      C11    3 C9   C12  O8
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT      H9     1 C9
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    D55             55
HETNAM     D55 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbe
HETNAM   2 D55 nzamide
FORMUL      D55    C21 H28 N2 O4

RESIDUE   D56     63
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C7     3 N1   C8   C31
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL   C11
CONECT      CL     1 C9
CONECT      C11    3 C9   C12  O12
CONECT      C12    3 C11  N13  C31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C10    4 C13 H101 H102 H103
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      C28    3 C20  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C16  C28  H30
CONECT      C31    3 C7   C12  H31
CONECT      O12    2 C11  C13
CONECT      C13    4 C10  O12 H131 H132
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    D56             63
HETNAM     D56 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl
HETNAM   2 D56 phenyl)-3,5-dimethylbenzamide
FORMUL      D56    C24 H32 Cl1 N3 O3

RESIDUE   D5C     53
CONECT      FBE    1 CBD
CONECT      CBD    4 FBE  FBF  FBG  CBB
CONECT      FBF    1 CBD
CONECT      FBG    1 CBD
CONECT      CBB    3 CBD  CBC  CBA
CONECT      CBC    3 CBB  CAX  H1
CONECT      CBA    3 CBB  CAZ  H2
CONECT      CAZ    3 CBA  CAY  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CBC  CAY  CAU
CONECT      CAU    3 CAX  CAV  CAT
CONECT      CAV    3 CAU  CAW  H5
CONECT      CAW    3 CAV  CAR  H6
CONECT      CAT    3 CAU  CAS  H7
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAW  CAS  CAP
CONECT      CAP    3 CAR  OAQ  NAO
CONECT      OAQ    1 CAP
CONECT      NAO    3 CAP  CAN  H9
CONECT      CAN    4 NAO  CAL  H10  H11
CONECT      CAL    4 CAN  CAK  H12  H13
CONECT      CAK    4 CAL  NAM  CAJ  H14
CONECT      NAM    3 CAK  H15  H16
CONECT      CAJ    4 CAK  CAD  H18  H19
CONECT      CAD    3 CAJ  CAE  CAC
CONECT      CAE    3 CAD  FAG  CAF
CONECT      FAG    1 CAE
CONECT      CAF    3 CAE  CAA  H20
CONECT      CAA    3 CAF  FAH  CAB
CONECT      FAH    1 CAA
CONECT      CAB    3 CAA  FAI  CAC
CONECT      FAI    1 CAB
CONECT      CAC    3 CAD  CAB  H21
CONECT      H1     1 CBC
CONECT      H2     1 CBA
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H5     1 CAV
CONECT      H6     1 CAW
CONECT      H7     1 CAT
CONECT      H8     1 CAS
CONECT      H9     1 NAO
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAK
CONECT      H15    1 NAM
CONECT      H16    1 NAM
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H20    1 CAF
CONECT      H21    1 CAC
END   
HET    D5C             53
HETNAM     D5C N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-3'-(tri
HETNAM   2 D5C fluoromethyl)biphenyl-4-carboxamide
FORMUL      D5C    C24 H20 F6 N2 O1

RESIDUE   D5G     49
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAV    3 CAK  CAL  NAP
CONECT      NAP    3 CAV  CAU  HAP
CONECT      CAU    3 NAP  SAG  N
CONECT      SAG    1 CAU
CONECT      N      3 CAU  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      C      3 CA   O    NAQ
CONECT      O      1 C
CONECT      NAQ    3 C    CAZ  HAQ
CONECT      CAZ    4 NAQ  CAX  CAN  HAZ
CONECT      CAX    4 CAZ  OAF HAX1 HAX2
CONECT      OAF    2 CAX  CAM
CONECT      CAN    4 CAZ  CAM HAN1 HAN2
CONECT      CAM    4 OAF  CAN  OAE  HAM
CONECT      OAE    2 CAM  HAE
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAP    1 NAP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HAQ    1 NAQ
CONECT      HAZ    1 CAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAE    1 OAE
END   
HET    D5G             49
HETSYN     D5G SNJ-1715
HETNAM     D5G (2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO
HETNAM   2 D5G -2-HYDROXY-3-FURANYL)PENTANAMIDE
FORMUL      D5G    C17 H25 N3 O3 S1

RESIDUE   D5I     43
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N13
CONECT      C3     4 C2   C4   C11  C8
CONECT      C4     4 C3   C5   H1   H2
CONECT      C5     4 C4   C12  C6   H3
CONECT      C12    4 C5   C10  H4   H5
CONECT      C10    4 C12  C11  C9   H6
CONECT      C11    4 C3   C10  H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C9   C8   H11
CONECT      C9     4 C10  C7   H12  H13
CONECT      C8     4 C3   C7   H14  H15
CONECT      N13    3 C2   N14  H16
CONECT      N14    3 N13  C15  H17
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  H20
CONECT      C22    3 C17  C21  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 N13
CONECT      H17    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
END   
HET    D5I             43
HETNAM     D5I N'-(1-adamantylcarbonyl)pyridine-4-carbohydrazide
FORMUL      D5I    C17 H21 N3 O2

RESIDUE   D5M     36
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    D5M             36
HETNAM     D5M 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      D5M    C10 H14 N5 O6 P1

RESIDUE   D5X     25
CONECT      O3P    2 P    H1
CONECT      P      4 O3P  O2P  O1P  O5
CONECT      O2P    1 P
CONECT      O1P    2 P    H2
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H3   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   O3'  C2
CONECT      O3     2 C3   H7
CONECT      O3'    2 C3   H8
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   H9   H10  H11
CONECT      H1     1 O3P
CONECT      H2     1 O1P
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 O3
CONECT      H8     1 O3'
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
END   
HET    D5X             25
HETNAM     D5X (2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate
FORMUL      D5X    C5 H11 O8 P1

RESIDUE   D61     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C4   C9   H10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  O20  C36  H19
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      C36    4 C19  O37  C42  H36
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    3 C38  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39  H41
CONECT      C42    3 C36  O43  O44
CONECT      O43    1 C42
CONECT      O44    2 C42  H44
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 O41
CONECT      H44    1 O44
END   
HET    D61             85
HETNAM     D61 (2R,3R)-2-(carboxymethoxy)-4-{[5-(naphthalen-2-yl)penty
HETNAM   2 D61 l]amino}-3-{[5-(naphthalen-2-yl)pentyl]oxy}-4-oxobutano
HETNAM   3 D61 ic acid
FORMUL      D61    C36 H41 N1 O7

RESIDUE   D63     44
CONECT      NAA    3 CAR HNAA HNAB
CONECT      NAB    2 CAR HNAC
CONECT      NAC    3 CAS HNAD HNAE
CONECT      OAD    1 CAS
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  CAZ  HAN
CONECT      CAO    3 CAU  CBA  HAO
CONECT      NAP    3 CAY  CAZ HNAP
CONECT      NAQ    2 CAY  CBA
CONECT      CAR    3 NAA  NAB  CAU
CONECT      CAS    3 NAC  OAD  CAT
CONECT      CAT    3 CAE  CAF  CAS
CONECT      CAU    3 CAM  CAO  CAR
CONECT      CAV    3 CAG  CAH  CAW
CONECT      CAW    3 CAI  CAJ  CAV
CONECT      CAX    3 CAK  CAL  CAY
CONECT      CAY    3 NAP  NAQ  CAX
CONECT      CAZ    3 CAN  NAP  CBA
CONECT      CBA    3 CAO  NAQ  CAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAC
CONECT     HNAE    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
END   
HET    D63             44
HETNAM     D63 4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-car
HETNAM   2 D63 boxamide
FORMUL      D63    C21 H17 N5 O1

RESIDUE   D64     33
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  H7N1 H7N2
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  CAP
CONECT      C13    3 C2   C12  H13
CONECT      N14    3 C5  H141 H142
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C26  C22  CAC
CONECT      C22    3 C27  C23  H22
CONECT      C23    3 C22  CAP  H23
CONECT      CAP    3 C12  C23  C25
CONECT      C25    3 C26  CAP  H25
CONECT      CAC    4 C27 HAC1 HAC2 HAC3
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H9     1 C9
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    D64             33
HETNAM     D64 6-(4-methylphenyl)quinazoline-2,4-diamine
FORMUL      D64    C15 H14 N4

RESIDUE   D66     50
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C7   HN1 HN1A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C17
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C8   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C9
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 C15
CONECT      C5     3 C4   C6   C16
CONECT      O5     2 C15  HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N1   C6   C8   H7
CONECT      C8     4 O2   C7   C9   H8
CONECT      C9     3 N2   O3   C8
CONECT      C10    4 N2   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    3 O4   O5   C10
CONECT      C16    3 C5   C17  H16
CONECT      C17    3 C2   C16  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    D66             50
HETSYN     D66 Bestatin-derivative 7c
HETNAM     D66 N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoy
HETNAM   2 D66 l]-L-leucine
FORMUL      D66    C17 H26 N2 O5

RESIDUE   D67     37
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C16
CONECT      N1     3 C2   C7   HN1
CONECT      C2     3 C1   N1   C3
CONECT      F2     1 C16
CONECT      N2     3 N3   C7   C11
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C16
CONECT      N3     2 N2   C12
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C13
CONECT      N4     2 C11  C12
CONECT      C5     3 C4   C6   C16
CONECT      F5     1 C13
CONECT      N5     2 C9   C11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N5   C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 N2   N4   N5
CONECT      C12    3 N3   N4   C13
CONECT      C13    4 F4   F5   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C16    4 F1   F2   F3   C5
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    D67             37
HETNAM     D67 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)ph
HETNAM   2 D67 enyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
FORMUL      D67    C15 H12 F5 N5

RESIDUE   D6G     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    D6G             28
HETSYN     D6G 2-deoxy-alpha-D-glucopyranose 6-phosphate
HETNAM     D6G 2-deoxy-6-O-phosphono-alpha-D-arabino-hexopyranose
FORMUL      D6G    C6 H13 O8 P1

RESIDUE   D6M     66
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C12
CONECT      N03    3 C02  C04  H03
CONECT      C04    4 N03  C05  C09  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  O08  OXT
CONECT      O08    1 C07
CONECT      C09    3 C04  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09  H11
CONECT      C12    4 C02  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      OXT    2 C07  HX0
CONECT      H03    1 N03
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HX0    1 OXT
CONECT      H11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    D6M             66
HETNAM     D6M N-hexadecanoyl-L-glutamic acid
FORMUL      D6M    C21 H39 N1 O5

RESIDUE   D6P     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   C7   H6
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      C7     3 C6   P    H7
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H7     1 C7
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    D6P             30
HETSYN     D6P 2-DEOXY-D-GLUCITOL 6-(E)-VINYLHOMOPHOSPHONATE
HETNAM     D6P (3,4,5,7-TETRAHYDROXY-HEPT-1-ENYL)-PHOSPHONIC ACID
FORMUL      D6P    C7 H15 O7 P1

RESIDUE   D71     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   N13  N4
CONECT      C5     3 C6   N4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C14    3 N13  O52  N15
CONECT      O56    1 N54
CONECT      N54    3 O56  O58  C40
CONECT      O58    1 N54
CONECT      C40    3 N54  C39  C41
CONECT      C39    3 C40  C22  H39
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C22  H43
CONECT      C22    3 C39  C43  N13
CONECT      N13    3 C3   C14  C22
CONECT      N4     2 C3   C5
CONECT      O52    1 C14
CONECT      N15    3 C14  C16  C24
CONECT      C16    3 C2   N15  O50
CONECT      O50    1 C16
CONECT      C24    4 N15  C26  H24 H24A
CONECT      C26    3 C24  C32  C28
CONECT      C32    3 C26  C31  H32
CONECT      C31    3 C32  N30  H31
CONECT      N30    2 C31  C29
CONECT      C29    3 N30  C28  H29
CONECT      C28    3 C26  C29  H28
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    D71             41
HETNAM     D71 1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]py
HETNAM   2 D71 rimidine-2,4(1H,3H)-dione
FORMUL      D71    C19 H13 N5 O4

RESIDUE   D72     37
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6  CL24
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   CL8
CONECT      C5     3 C2   C4   O9
CONECT      C6     3 C2   C3   O10
CONECT      C7     3 C3   C11  H7
CONECT      CL8    1 C4
CONECT      O9     2 C5   C17
CONECT      O10    2 C6   C13
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  O15  O16
CONECT      C13    4 O10  C11  C14  H13
CONECT      C14    4 C13  F21  F22  F23
CONECT      O15    2 C12 H131
CONECT      O16    1 C12
CONECT      C17    4 O9   C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      F21    1 C14
CONECT      F22    1 C14
CONECT      F23    1 C14
CONECT     CL24    1 C2
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     H131    1 O15
END   
HET    D72             37
HETNAM     D72 (2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethy
HETNAM   2 D72 l)-2H-chromene-3-carboxylic acid
FORMUL      D72    C15 H13 Cl2 F3 O4

RESIDUE   D76     59
CONECT      CZ7    4 NZ2 HZ71 HZ72 HZ73
CONECT      NZ2    3 CZ7  CZ3  CZ4
CONECT      CZ3    4 NZ2  CZ2 HZ31 HZ32
CONECT      CZ4    4 NZ2  CZ5 HZ41 HZ42
CONECT      CZ5    4 CZ4  CZ6 HZ51 HZ52
CONECT      CZ6    3 CZ5  CZ2  NZ1
CONECT      CZ2    3 CZ3  CZ6  SZ1
CONECT      NZ1    2 CZ6  CZ1
CONECT      CZ1    3 NZ1  SZ1  CC1
CONECT      SZ1    2 CZ2  CZ1
CONECT      CC1    3 CZ1  OC1  NP2
CONECT      OC1    1 CC1
CONECT      NP2    3 CC1  CP3  CP2
CONECT      CP3    4 NP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  NP1 HP41 HP42
CONECT      CP2    4 NP2  CC2  CP1  HP2
CONECT      CC2    3 CP2  OC2  NC2
CONECT      OC2    1 CC2
CONECT      NC2    3 CC2 HC21 HC22
CONECT      CP1    4 CP2  NP1 HP11 HP12
CONECT      NP1    3 CP4  CP1  S1
CONECT      S1     4 NP1  O1   O2   CN1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      CN1    3 S1   CN2  C10
CONECT      CN2    3 CN1  CN3  HN2
CONECT      CN3    3 CN2  CN4  HN3
CONECT      CN4    3 CN3  CN5  CN9
CONECT      CN5    3 CN4  CN6  HN5
CONECT      CN9    3 CN4  C10  CN8
CONECT      C10    3 CN1  CN9  H10
CONECT      CN8    3 CN9  CN7  HN8
CONECT      CN7    3 CN8  CN6  HN7
CONECT      CN6    3 CN5  CN7  CL1
CONECT      CL1    1 CN6
CONECT     HZ71    1 CZ7
CONECT     HZ72    1 CZ7
CONECT     HZ73    1 CZ7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HZ41    1 CZ4
CONECT     HZ42    1 CZ4
CONECT     HZ51    1 CZ5
CONECT     HZ52    1 CZ5
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP2    1 CP2
CONECT     HC21    1 NC2
CONECT     HC22    1 NC2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HN2    1 CN2
CONECT      HN3    1 CN3
CONECT      HN5    1 CN5
CONECT      H10    1 C10
CONECT      HN8    1 CN8
CONECT      HN7    1 CN7
END   
HET    D76             59
HETSYN     D76 1-[6-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO(5,4-C)PYRIDIN-2-
HETSYN   2 D76 YL] CARBONYL-2-CARBAMOYL-4-(6-CHLORONAPHTH-2-YLSULPHONY
HETSYN   3 D76 L)PIPERAZINE
HETNAM     D76 (2R)-4-[(6-CHLORO-2-NAPHTHYL)SULFONYL]-1-[(5-METHYL-4,5
HETNAM   2 D76 ,6,7-TETRAHYDRO[1,3]THIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONY
HETNAM   3 D76 L]PIPERAZINE-2-CARBOXAMIDE
FORMUL      D76    C23 H24 Cl1 N5 O4 S2

RESIDUE   D78     82
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O19  C7
CONECT      O19    2 C2   C18
CONECT      C18    4 O19  H18 H18A H18B
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      C29    4 C21  O28  C25  H29
CONECT      O28    2 C29  C26
CONECT      C26    3 O28  O27  N24
CONECT      O27    1 C26
CONECT      C25    4 C29  N24  H25 H25A
CONECT      N24    3 C26  C25  C43
CONECT      C43    3 N24  C44  C42
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C45  C41  H40
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C40  C42  C46
CONECT      C46    4 C41  F1   F2   F3
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      F3     1 C46
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H40    1 C40
CONECT      H42    1 C42
END   
HET    D78             82
HETSYN     D78 (5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl
HETSYN   2 D78 )sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-3-[3-(tri
HETSYN   3 D78 fluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
HETNAM     D78 (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl
HETNAM   2 D78 ](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3
HETNAM   3 D78 -[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide
FORMUL      D78    C32 H36 F3 N3 O7 S1

RESIDUE   D7A     45
CONECT      CAB    4 OAR  H1   H2   H3
CONECT      OAR    2 CAB  CAX
CONECT      CAX    3 OAR  CAM  CAW
CONECT      CAM    3 CAX  CAT  H4
CONECT      CAW    3 CAX  OAQ  CAL
CONECT      OAQ    2 CAW  CAA
CONECT      CAA    4 OAQ  H5   H6   H7
CONECT      CAL    3 CAW  CAG  H8
CONECT      CAG    3 CAL  CAT  H9
CONECT      CAT    3 CAM  CAG  CAO
CONECT      CAO    4 CAT  CAN  H10  H11
CONECT      CAN    4 CAO  NAP  H12  H13
CONECT      NAP    3 CAN  CAS  H14
CONECT      CAS    3 NAP  OAD  CAU
CONECT      OAD    1 CAS
CONECT      CAU    3 CAS  CAI  CAH
CONECT      CAI    3 CAU  CAK  H15
CONECT      CAK    3 CAI  CAV  H16
CONECT      CAH    3 CAU  CAJ  H17
CONECT      CAJ    3 CAH  CAV  H18
CONECT      CAV    3 CAK  CAJ  SAY
CONECT      SAY    4 CAV  OAE  OAF  NAC
CONECT      OAE    1 SAY
CONECT      OAF    1 SAY
CONECT      NAC    3 SAY  H19  H20
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAM
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAL
CONECT      H9     1 CAG
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAN
CONECT      H13    1 CAN
CONECT      H14    1 NAP
CONECT      H15    1 CAI
CONECT      H16    1 CAK
CONECT      H17    1 CAH
CONECT      H18    1 CAJ
CONECT      H19    1 NAC
CONECT      H20    1 NAC
END   
HET    D7A             45
HETNAM     D7A N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
FORMUL      D7A    C17 H20 N2 O5 S1

RESIDUE   D7G     72
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C3   C4   H51  H52
CONECT      C6     4 C1   N2   C19  H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   N3   C15  H8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   O4   O5
CONECT      O4     1 C9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  C12
CONECT      C12    4 O6   C13 H121 H122
CONECT      C13    4 C12  O7  H131 H132
CONECT      O7     2 C13  C14
CONECT      C14    4 O7  H141 H142 H143
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C6   C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    D7G             72
HETSYN     D7G SNJ-1945
HETNAM     D7G ((1S)-1-((((1S)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2,3-DIOXO
HETNAM   2 D7G PROPYL)AMINO)CARBONYL)-3-METHYLBUTYL)CARBAMIC ACID 5-ME
HETNAM   3 D7G THOXY-3-OXAPENTYL ESTER
FORMUL      D7G    C25 H37 N3 O7

RESIDUE   D7K     67
CONECT      PA     4 O1A  O2A  O3A  O01
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O1B    2 PB  HO1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      O3A    2 PA   PB
CONECT      O01    2 PA   C01
CONECT      C01    4 O01  C05  H01 H01A
CONECT      C05    4 C01  C04  H05 H05A
CONECT      C04    3 C05  C03  S1
CONECT      C03    3 C04  CM4  N3
CONECT      CM4    4 C03  HM4 HM4A HM4B
CONECT      S1     2 C04  C02
CONECT      C02    3 S1   N3   C7
CONECT      N3     3 C03  C02  C7,
CONECT      C7,    4 N3   C5,  H7, H7,A
CONECT      C5,    3 C7,  C6,  C4,
CONECT      C6,    3 C5,  N1,  H6,
CONECT      C4,    3 C5,  N4,  N3,
CONECT      N4,    3 C4, HN4, HN4A
CONECT      N3,    2 C4,  C2,
CONECT      C2,    3 N3,  N1,  CM2
CONECT      N1,    2 C6,  C2,
CONECT      CM2    4 C2,  HM2 HM2A HM2B
CONECT      O12    1 P8
CONECT      P8     4 O12  O11  O9   C7
CONECT      O11    2 P8  HO11
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C7     4 C02  P8   O7   C2
CONECT      O7     2 C7   HO7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
CONECT      H7,    1 C7,
CONECT     H7,A    1 C7,
CONECT      H6,    1 C6,
CONECT     HN4,    1 N4,
CONECT     HN4A    1 N4,
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
xxCONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    D7K             67
HETNAM     D7K 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydro
HETNAM   2 D7K xy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[
HETNAM   3 D7K (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl
HETNAM   4 D7K -1,3-thiazol-3-ium
FORMUL      D7K    C20 H28 N4 O11 P3 S1 1+

RESIDUE   D7P     51
CONECT      N1'    3 C   H1'1 H1'2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    3 CB'  CD1  CD2
CONECT      CD1    3 CG'  CE1  HD1
CONECT      CE1    3 CD1  CZ'  HE1
CONECT      CZ'    3 CE1  CE2  HZ'
CONECT      CE2    3 CZ'  CD2  HE2
CONECT      CD2    3 CG'  CE2  HD2
CONECT      N      3 C'   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1'  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE  HD1A HD2A
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NH2    2 CZ   HH2
CONECT      NO     3 NH1  O2   O3
CONECT      O2     2 NO   HO2
CONECT      O3     2 NO   HO3
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ'    1 CZ'
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT     HD2A    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    D7P             51
HETSYN     D7P D-PHENYLALANINE-D-NITROARGININE AMIDE
HETNAM     D7P D-PHENYLALANYL-N~5~-[(2,2-DIHYDROXYHYDRAZINO)(IMINO)MET
HETNAM   2 D7P HYL]-D-ORNITHINAMIDE
FORMUL      D7P    C15 H25 N7 O4

RESIDUE   D7S     72
CONECT      O3     2 C27  H1
CONECT      C27    3 O3   O2   C25
CONECT      O2     1 C27
CONECT      C25    4 C27  C26  C24  H2
CONECT      C26    4 C25  H3   H4   H5
CONECT      C24    4 C25  C23  H6   H7
CONECT      C23    4 C24  C22  H8   H9
CONECT      C22    4 C23  C20  H10  H11
CONECT      C20    4 C22  C21  C17  H12
CONECT      C21    4 C20  H13  H14  H15
CONECT      C17    4 C20  C16  C13  H16
CONECT      C16    4 C17  C15  H17  H18
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C8   C13  H21
CONECT      C8     3 C14  C7   C9
CONECT      C7     3 C8   C6   H22
CONECT      C6     4 C7   C5   H23  H24
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H25  H26  H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C11    4 C12  C9   H30  H31
CONECT      C9     4 C8   C11  C10  H32
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H33  H34
CONECT      C19    4 C10  H35  H36  H37
CONECT      C5     4 C6   C10  C4   H38
CONECT      C4     4 C5   C3   H39  H40
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H41  H42
CONECT      H1     1 O3
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C14
CONECT      H22    1 C7
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C9
CONECT      H33    1 C1
CONECT      H34    1 C1
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C5
CONECT      H39    1 C4
CONECT      H40    1 C4
CONECT      H41    1 C2
CONECT      H42    1 C2
END   
HET    D7S             72
HETSYN     D7S (25S)-delta7-dafachronic acid
HETNAM     D7S (5beta,14beta,17alpha,25S)-3-oxocholest-7-en-26-oic aci
HETNAM   2 D7S d
FORMUL      D7S    C27 H42 O3

RESIDUE   D7V     42
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C3
CONECT      O1     2 C13  C14
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      C3     4 N1   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C15
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    4 O1   C12  H13 H13A
CONECT      C14    3 O1   C15  C16
CONECT      C15    3 C6   C14  C19
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    D7V             42
HETNAM     D7V (3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl
HETNAM   2 D7V propan-1-amine
FORMUL      D7V    C19 H21 N1 O1

RESIDUE   D83     46
CONECT      NAA    2 CAR HNAA
CONECT      NAB    3 CAS HNAB HNAC
CONECT      NAC    3 CAR HNAD HNAE
CONECT      NAD    2 CAS HNAF
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  CAZ  HAN
CONECT      CAO    3 CAU  CBA  HAO
CONECT      CAP    3 CAY  CAZ  HAP
CONECT      NAQ    3 CAY  CBA HNAQ
CONECT      CAR    3 NAA  NAC  CAT
CONECT      CAS    3 NAB  NAD  CAU
CONECT      CAT    3 CAE  CAF  CAR
CONECT      CAU    3 CAM  CAO  CAS
CONECT      CAV    3 CAG  CAH  CAW
CONECT      CAW    3 CAI  CAJ  CAV
CONECT      CAX    3 CAK  CAL  CAY
CONECT      CAY    3 CAP  NAQ  CAX
CONECT      CAZ    3 CAN  CAP  CBA
CONECT      CBA    3 CAO  NAQ  CAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAB
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAC
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    D83             46
HETNAM     D83 2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximi
HETNAM   2 D83 damide
FORMUL      D83    C22 H19 N5

RESIDUE   D88     65
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      O02    2 CAX  C01
CONECT      CAC    4 CAM  NBH HAC1 HAC2
CONECT      NAD    1 CAG
CONECT      CL1    1 CAY
CONECT      CL2    1 CAI
CONECT      CAG    2 NAD  CBA
CONECT      CAH    3 NAT  CBA  HAH
CONECT      CAI    3 CL2  CAY  CAZ
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    3 CBD  CBF  HAK
CONECT      CAL    3 CBC  CBG  HAL
CONECT      CAM    4 CAC  CAN HAM1 HAM2
CONECT      CAN    4 CAM  OAW HAN1 HAN2
CONECT      CAO    4 NBI HAO1 HAO2 HAO3
CONECT      CAP    4 CAR  NBH HAP1 HAP2
CONECT      CAQ    4 CAS  NBH HAQ1 HAQ2
CONECT      CAR    4 CAP  NBI HAR1 HAR2
CONECT      CAS    4 CAQ  NBI HAS1 HAS2
CONECT      NAT    2 CAH  CBF
CONECT      NAU    3 CBB  CBE  HAU
CONECT      OAV    2 CAA  CBC
CONECT      OAW    2 CAN  CBD
CONECT      CAX    3 O02  CAJ  CAY
CONECT      CAY    3 CL1  CAI  CAX
CONECT      CAZ    3 CAI  CBB  HAZ
CONECT      CBA    3 CAG  CAH  CBE
CONECT      CBB    3 CAJ  NAU  CAZ
CONECT      CBC    3 CAL  OAV  CBD
CONECT      CBD    3 CAK  OAW  CBC
CONECT      CBE    3 NAU  CBA  CBG
CONECT      CBF    3 CAK  NAT  CBG
CONECT      CBG    3 CAL  CBE  CBF
CONECT      NBH    3 CAC  CAP  CAQ
CONECT      NBI    3 CAO  CAR  CAS
CONECT      C01    4 O02 H011 H012 H013
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT      HAZ    1 CAZ
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 NAU
END   
HET    D88             65
HETNAM     D88 4-[(3,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-
HETNAM   2 D88 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril
HETNAM   3 D88 e
FORMUL      D88    C26 H29 Cl2 N5 O3

RESIDUE   D8G     37
CONECT      OAC    1 CAQ
CONECT      CAQ    3 OAC  CAU  NAW
CONECT      CAU    3 CAQ  NAV  CAR
CONECT      NAV    3 CAU  CAB  CAS
CONECT      CAB    4 NAV  HAB HABA HABB
CONECT      CAS    3 NAV  CAJ  CAT
CONECT      CAJ    3 CAS  CAN  HAJ
CONECT      CAN    3 CAJ  CAA  SAM
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      SAM    2 CAN  CAT
CONECT      CAT    3 CAS  SAM  CAR
CONECT      CAR    3 CAU  CAT  CAI
CONECT      CAI    3 CAR  NAL  HAI
CONECT      NAL    2 CAI  NAW
CONECT      NAW    3 CAQ  NAL  CAK
CONECT      CAK    4 NAW  CAP  HAK HAKA
CONECT      CAP    3 CAK  CAH  CAO
CONECT      CAH    3 CAP  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAO    3 CAP  CAG  FAD
CONECT      FAD    1 CAO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    D8G             37
HETNAM     D8G 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2
HETNAM   2 D8G ',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
FORMUL      D8G    C17 H14 F1 N3 O1 S1

RESIDUE   D8I     31
CONECT      CAA    4 OAM  H1   H2   H3
CONECT      OAM    2 CAA  CAO
CONECT      CAO    3 OAM  CAH  CAG
CONECT      CAH    3 CAO  CAN  H4
CONECT      CAG    3 CAO  CAE  H5
CONECT      CAE    3 CAG  CAF  H6
CONECT      CAF    3 CAE  CAN  H7
CONECT      CAN    3 CAH  CAF  CAJ
CONECT      CAJ    4 CAN  NAL  H8   H9
CONECT      NAL    3 CAJ  CAI  H10
CONECT      CAI    4 NAL  CAK  H12  H13
CONECT      CAK    4 CAI  SAP  H14  H15
CONECT      SAP    4 CAK  OAD  OAC  OAB
CONECT      OAD    1 SAP
CONECT      OAC    1 SAP
CONECT      OAB    2 SAP  H11
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAG
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 NAL
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAK
CONECT      H15    1 CAK
CONECT      H11    1 OAB
END   
HET    D8I             31
HETNAM     D8I 2-[(3-methoxybenzyl)amino]ethanesulfonic acid
FORMUL      D8I    C10 H15 N1 O4 S1

RESIDUE   D8T     21
CONECT      OAA    1 CAD
CONECT      OAB    2 CAF HOAB
CONECT      OAC    2 CAG HOAC
CONECT      CAD    3 OAA  CAE  OAJ
CONECT      CAE    4 CAD  CAF  OAK  HAE
CONECT      CAF    4 OAB  CAE  CAG  HAF
CONECT      CAG    4 OAC  CAF  CAH  HAG
CONECT      CAH    4 CAG  OAI  HAH HAHA
CONECT      OAI    2 CAH HOAI
CONECT      OAJ    2 CAD HOAJ
CONECT      OAK    2 CAE HOAK
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT     HOAK    1 OAK
END   
HET    D8T             21
HETNAM     D8T D-arabinonic acid
FORMUL      D8T    C5 H10 O6

RESIDUE   D8U      1
END   
HET    D8U              1
HETNAM     D8U deuterium(1+)
FORMUL      D8U     1+

RESIDUE   D8W     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      S1     4 C6   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C7   HN1
CONECT      C7     3 N1   S2   N2
CONECT      S2     2 C7   C8
CONECT      N2     2 C7   N3
CONECT      N3     2 N2   C8
CONECT      C8     3 S2   N3   S3
CONECT      S3     4 C8   O3   O4   N4
CONECT      O3     1 S3
CONECT      O4     1 S3
CONECT      N4     3 S3   HN4 HN4A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    D8W             27
HETNAM     D8W 5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonami
HETNAM   2 D8W de
FORMUL      D8W    C8 H8 N4 O4 S3

RESIDUE   D8X     34
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H3   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   O3'  C2
CONECT      O3     2 C3   H7
CONECT      O3'    2 C3   H8
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   C1'  H9   H10
CONECT      C1'    4 C1   C2'  C22  H11
CONECT      C2'    4 C1'  H12  H13  H14
CONECT      C22    4 C1'  H15  H16  H17
CONECT      H1     1 O1P
CONECT      H2     1 O2P
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 O3
CONECT      H8     1 O3'
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 C2'
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
END   
HET    D8X             34
HETNAM     D8X (2S)-2,3,3-trihydroxy-6-methyl-4-oxoheptyl dihydrogen p
HETNAM   2 D8X hosphate
FORMUL      D8X    C8 H17 O8 P1

RESIDUE   D8Y     29
CONECT      C1     3 N1   C5   H1
CONECT      N1     2 C1   C2
CONECT      CL1    1 C12
CONECT      C2     3 N1   N2   C3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C3   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 CL1  C11  C13
CONECT      C13    3 C8   C12  H13
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    D8Y             29
HETNAM     D8Y 3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
FORMUL      D8Y    C13 H13 Cl1 N2

RESIDUE   D90     52
CONECT      C1     3 N1   C2   C3
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C2
CONECT      CL1    1 C9
CONECT      C2     3 C1   O1   NP1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 N1   C4   C7
CONECT      C6     3 C4   C9   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL1  C6   C8
CONECT      C10    3 C11  C13  H10
CONECT      C11    3 C10  CP2  H11
CONECT      C13    3 C10  C15  H13
CONECT      C15    3 C13  CP1  H15
CONECT      CC1    3 OC1  NP2  CZ1
CONECT      OC1    1 CC1
CONECT      CP1    3 C15  NP1  CP2
CONECT      NP1    3 C2   CP1 HNP1
CONECT      CP2    3 C11  CP1  NP2
CONECT      NP2    3 CC1  CP2 HNP2
CONECT      CZ1    3 CC1  NZ1  SZ1
CONECT      NZ1    2 CZ1  CZ6
CONECT      SZ1    2 CZ1  CZ2
CONECT      CZ2    3 SZ1  CZ3  CZ6
CONECT      NZ2    3 CZ3  CZ4  CZ7
CONECT      CZ3    4 CZ2  NZ2  HZ3 HZ3A
CONECT      CZ4    4 NZ2  CZ5  HZ4 HZ4A
CONECT      CZ5    4 CZ4  CZ6  HZ5 HZ5A
CONECT      CZ6    3 NZ1  CZ2  CZ5
CONECT      CZ7    4 NZ2  HZ7 HZ7A HZ7B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HNP1    1 NP1
CONECT     HNP2    1 NP2
CONECT      HZ3    1 CZ3
CONECT     HZ3A    1 CZ3
CONECT      HZ4    1 CZ4
CONECT     HZ4A    1 CZ4
CONECT      HZ5    1 CZ5
CONECT     HZ5A    1 CZ5
CONECT      HZ7    1 CZ7
CONECT     HZ7A    1 CZ7
CONECT     HZ7B    1 CZ7
END   
HET    D90             52
HETNAM     D90 N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5
HETNAM   2 D90 -methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-
HETNAM   3 D90 2-carboxamide
FORMUL      D90    C23 H20 Cl1 N5 O2 S1

RESIDUE   D91     64
CONECT      C18    4 C19  N17  C7   H18
CONECT      C19    4 C18  N12 H191 H192
CONECT      N17    3 C18  C16  C20
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N12 H151 H152
CONECT      N12    3 C19  C15  S11
CONECT      S11    4 N12  O13  O14  C8
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C8     3 S11  C9   N7
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL   C1
CONECT      CL     1 C6
CONECT      C3     3 C4   N7   C2
CONECT      N7     3 C8   C3   HN7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C20    3 N17  O22  C21
CONECT      O22    1 C20
CONECT      C21    3 C20  N23  N27
CONECT      N23    2 C21  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C21  C26
CONECT      C28    3 C25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C7     4 C18  C10  H71  H72
CONECT      C10    4 C7   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    D91             64
HETSYN     D91 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[
HETSYN   2 D91 [5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
HETNAM     D91 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-Y
HETNAM   2 D91 L)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE
FORMUL      D91    C26 H27 Cl1 N6 O3 S1

RESIDUE   D92     58
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  N11  C13
CONECT      N11    3 C12  C10 HN11
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H14
CONECT      C10    3 N11  C14  C9
CONECT      C9     3 C10  O19  N7
CONECT      O19    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     4 N7   C6   C2   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C1   C3   N8   H2
CONECT      N8     3 C2   C20  HN8
CONECT      C20    3 N8   O31  C21
CONECT      O31    1 C20
CONECT      C21    3 C20  S25  N22
CONECT      S25    2 C21  C24
CONECT      C24    3 S25  C26  C23
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C30  C28
CONECT      C30    4 N27 H301 H302 H303
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C23 H291 H292
CONECT      C23    3 C24  C29  N22
CONECT      N22    2 C21  C23
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    D92             58
HETSYN     D92 (-)-CIS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL
HETSYN   2 D92 -4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL
HETSYN   3 D92 ]-1,2-CYCLOHEXANEDIAMINE
HETNAM     D92 N-((1R,2S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX
HETNAM   2 D92 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-
HETNAM   3 D92 2-CARBOXAMIDE
FORMUL      D92    C23 H26 Cl1 N5 O2 S1

RESIDUE   D93     58
CONECT      CL1    1 C16
CONECT      C16    3 CL1  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C18  N11  C13
CONECT      N11    3 C12  C10 HN11
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C12  C15  C14
CONECT      C14    3 C13  C10  H14
CONECT      C10    3 N11  C14  C9
CONECT      C9     3 C10  O19  N7
CONECT      O19    1 C9
CONECT      N7     3 C9   C1   HN7
CONECT      C1     4 N7   C6   C2   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C1   C3   N8   H2
CONECT      N8     3 C2   C20  HN8
CONECT      C20    3 N8   O31  C21
CONECT      O31    1 C20
CONECT      C21    3 C20  S25  N22
CONECT      S25    2 C21  C24
CONECT      C24    3 S25  C26  C23
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C30  C28
CONECT      C30    4 N27 H301 H302 H303
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C23 H291 H292
CONECT      C23    3 C24  C29  N22
CONECT      N22    2 C21  C23
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    D93             58
HETSYN     D93 TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4
HETSYN   2 D93 ,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-
HETSYN   3 D93 1,2-CYCLOHEXANEDIAMINE
HETNAM     D93 N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEX
HETNAM   2 D93 YL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-
HETNAM   3 D93 2-CARBOXAMIDE
FORMUL      D93    C23 H26 Cl1 N5 O2 S1

RESIDUE   D94     68
CONECT      N5     3 C3   HN5 HN5A
CONECT      C3     3 N5   C4   N1
CONECT      C4     3 C3   N2   C6
CONECT      N2     3 C4   C2   C5
CONECT      C2     3 N2   C1   H2
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C3   C1
CONECT      C5     3 N2   C22  N3
CONECT      C22    4 C5   C23  C25  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N6   C25  H24
CONECT      N6     3 C24  C26  C29
CONECT      C26    4 N6   C27  H26 H26A
CONECT      C27    4 C26  N7   H27 H27A
CONECT      N7     3 C27  C30  C28
CONECT      C30    4 N7   H30 H30A H30B
CONECT      C28    4 N7   C29  H28 H28A
CONECT      C29    4 N6   C28  H29 H29A
CONECT      C25    4 C22  C24  H25 H25A
CONECT      N3     2 C5   C6
CONECT      C6     3 C4   N3   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C12  H8
CONECT      C12    3 C8   C11  N4
CONECT      C11    3 C12  C9   C15
CONECT      C9     3 C11  C10  H9
CONECT      C10    3 C7   C9   H10
CONECT      N4     2 C12  C13
CONECT      C13    3 N4   C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C13  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    D94             68
HETNAM     D94 3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-pheny
HETNAM   2 D94 lquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
FORMUL      D94    C30 H31 N7

RESIDUE   D98     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   OAE
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C25
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N14  N17
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  N17  C18
CONECT      N17    2 C13  C16
CONECT      C18    3 C16  C21  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  N24  N23
CONECT      N24    3 C22 H241 H242
CONECT      N23    2 C22  H23
CONECT      C25    3 C6   N26  N27
CONECT      N26    2 C25  H26
CONECT      N27    3 C25 H271 H272
CONECT      OAE    2 C2   HAE
CONECT      H1     1 C1
CONECT      HAE    1 OAE
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 N14
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H26    1 N26
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    D98             46
HETNAM     D98 2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMI
HETNAM   2 D98 DAZOLE-5-CARBOXIMIDAMIDE
FORMUL      D98    C21 H18 N6 O1

RESIDUE   D99     71
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   C14  C24
CONECT      O1     2 C7   HO1
CONECT      CL1    1 C9
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C17  C18  C22
CONECT      O2     1 C14
CONECT      CL2    1 C4
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C17
CONECT      C4     3 CL2  C3   C5
CONECT      O4     1 C23
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C23  HO5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O1   C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 CL1  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 N1   O2   C15
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 N2   O3   C16
CONECT      C18    4 N2   C19  H18 H18A
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N2   C21  H22 H22A
CONECT      C23    3 O4   O5   C19
CONECT      C24    4 N1   C25  H24 H24A
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HO5    1 O5
END   
HET    D99             71
HETNAM     D99 (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)me
HETNAM   2 D99 thyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}pi
HETNAM   3 D99 peridine-3-carboxylic acid
FORMUL      D99    C28 H34 Cl2 N2 O5

RESIDUE   D9A     73
CONECT      C1     3 C2   C7   C11
CONECT      CL1    1 C10
CONECT      C2     3 C1   N3   C8
CONECT      N3     3 C2   C4   C23
CONECT      C4     3 N3   C5   O22
CONECT      C5     4 C4   O6   C28  H5
CONECT      O6     2 C5   C7
CONECT      C7     4 C1   O6   C12  H7
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL1  C9   C11
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O18
CONECT      C17    3 C12  C16  O20
CONECT      O18    2 C16  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      O22    1 C4
CONECT      C23    4 N3   C24  H23 H23A
CONECT      C24    4 C23  C25  C26  C27
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  H26 H26A H26B
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C5   C29  H28 H28A
CONECT      C29    3 C28  N30  O36
CONECT      N30    3 C29  C31 HN30
CONECT      C31    4 N30  C32  C38  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    3 C32  O34  O35
CONECT      O34    2 C33  H34
CONECT      O35    1 C33
CONECT      O36    1 C29
CONECT      C38    3 C31  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 O34
CONECT      H40    1 O40
END   
HET    D9A             73
HETNAM     D9A N-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dim
HETNAM   2 D9A ethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-
HETNAM   3 D9A 3-yl]acetyl}-L-aspartic acid
FORMUL      D9A    C28 H33 Cl1 N2 O9

RESIDUE   D9G     52
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    4 CAN  CAS  CAA  CAP
CONECT      CAS    4 NAO HAS1 HAS2 HAS3
CONECT      CAA    4 NAO HAA1 HAA2 HAA3
CONECT      CAP    4 NAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  OAB  OAR
CONECT      OAB    1 CAQ
CONECT      OAR    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
END   
HET    D9G             52
HETNAM     D9G N-DODECYL-N,N-DIMETHYLGLYCINATE
FORMUL      D9G    C16 H33 N1 O2

RESIDUE   D9H     35
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  C15 HN11
CONECT      N12    2 C10  C13
CONECT      C13    3 N12 CL13  N14
CONECT     CL13    1 C13
CONECT      N14    2 C8   C13
CONECT      C15    4 N11  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16 HO17
CONECT      HN1    1 N1
CONECT     HN11    1 N11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN7    1 N7
CONECT     HO17    1 O17
CONECT     HN1A    1 N1
END   
HET    D9H             35
HETNAM     D9H 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-
HETNAM   2 D9H yl}amino)benzenesulfonamide
FORMUL      D9H    C11 H13 Cl1 N6 O3 S1

RESIDUE   D9Z     22
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N3   C8
CONECT      O1     1 S1
CONECT      N3     3 S1   HN3 HN3A
CONECT      C8     3 S1   S2   N2
CONECT      S2     2 C8   C7
CONECT      N2     2 C8   N1
CONECT      N1     2 N2   C7
CONECT      C7     3 S2   N1   C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      CL1    1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    D9Z             22
HETNAM     D9Z 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
FORMUL      D9Z    C8 H6 Cl1 N3 O2 S2

RESIDUE    DA     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    DA              36
HETNAM     DA  2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
FORMUL      DA     C10 H14 N5 O6 P1

RESIDUE   DA1     15
CONECT      N1     2 C7   C4
CONECT      C7     3 N1   N2   C2
CONECT      N2     3 C7  HN21 HN22
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   N3   C4
CONECT      N3     3 C5  HN31 HN32
CONECT      C4     3 N1   C5   H4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
END   
HET    DA1             15
HETNAM     DA1 PYRIDINE-2,5-DIAMINE
FORMUL      DA1    C5 H7 N3

RESIDUE   DA2     32
CONECT      C1     4 NH1 HC11 HC12 HC13
CONECT      C2     4 NH1 HC21 HC22 HC23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HNH2
CONECT      NH1    3 C1   C2   CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT      HXT    1 OXT
END   
HET    DA2             32
HETSYN     DA2 ADMA
HETNAM     DA2 NG,NG-DIMETHYL-L-ARGININE
FORMUL      DA2    C8 H18 N4 O2

RESIDUE   DA3     24
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 N2   C4
CONECT      O4     1 C7
CONECT      N2     2 O3   C6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 O3   C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 O4   C6   O5
CONECT      O5     2 C7   HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    DA3             24
HETNAM     DA3 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPAN
HETNAM   2 DA3 OIC ACID
FORMUL      DA3    C7 H10 N2 O5

RESIDUE   DA4     19
CONECT      N1     3 S2   HN1 HN1A
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    2 C7   C12
CONECT      C12    2 C11  H12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    DA4             19
HETNAM     DA4 3-ethynylbenzenesulfonamide
FORMUL      DA4    C8 H7 N1 O2 S1

RESIDUE   DA5     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C5
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA5             45
HETSYN     DA5 5BR20686
HETNAM     DA5 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA5 AMIDE
FORMUL      DA5    C18 H21 Br1 N4 O1 2+

RESIDUE   DA6     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   BR
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     4 C9  HN91 HN92 HN93
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      BR     1 C6
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2 HND1
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    3 CD3  CD7  CD8
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN93    1 N9
CONECT      H10    1 N10
CONECT     HND1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DA6             45
HETSYN     DA6 6BR20686
HETNAM     DA6 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOX
HETNAM   2 DA6 AMIDE
FORMUL      DA6    C18 H21 Br1 N4 O1 2+

RESIDUE   DA7     43
CONECT      C8     3 C7   C13  H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   F    C14
CONECT      F      1 C5
CONECT      N10    2 C14  C12
CONECT      C4     3 C3   C12  C15
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C11  H1
CONECT      C13    3 C8   C14  C9
CONECT      C14    3 C5   N10  C13
CONECT      C12    3 N10  C4   C11
CONECT      C11    3 C1   C12  C9
CONECT      C9     3 C13  C11  N9
CONECT      N9     3 C9  HN91 HN92
CONECT      C15    3 C4   O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19 H201 H202 H203
CONECT      C21    4 N19 H211 H212 H213
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    DA7             43
HETNAM     DA7 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-C
HETNAM   2 DA7 ARBOXAMIDE
FORMUL      DA7    C18 H19 F1 N4 O1

RESIDUE   DA8     67
CONECT      C16    4 C15  H16  C19 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  O1   H11 H11A
CONECT      O1     2 C11  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   C1F
CONECT      C1F    4 O2   O5F  C2F  H1F
CONECT      O5F    2 C1F  C5F
CONECT      C5F    4 O5F  C6F  C4F  H5F
CONECT      C6F    4 C5F  H6F H6FA H6FB
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F HO4F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3F
CONECT      C2F    4 C1F  C3F  O2F  H2F
CONECT      O2F    2 C2F HO2F
CONECT      H16    1 C16
CONECT      C19    4 C16  H34  C20  H35
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H1F    1 C1F
CONECT      H5F    1 C5F
CONECT      H6F    1 C6F
CONECT     H6FA    1 C6F
CONECT     H6FB    1 C6F
CONECT      H4F    1 C4F
CONECT     HO4F    1 O4F
CONECT      H3F    1 C3F
CONECT     HO3F    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2F    1 O2F
CONECT      H34    1 C19
CONECT      C20    4 C19  H36  H37  H38
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C20
END   
HET    DA8             67
HETSYN     DA8 Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3
HETNAM     DA8 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-be
HETNAM   2 DA8 ta-D-xylo-hexopyranoside
FORMUL      DA8    C20 H38 O9

RESIDUE   DA9     18
CONECT      N1     2 N2   N10
CONECT      N2     2 N1   C3
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     2 C8   HS9
CONECT      N10    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HS9    1 S9
END   
HET    DA9             18
HETNAM     DA9 2-azido-N-(2-sulfanylethyl)ethanamide
FORMUL      DA9    C4 H8 N4 O1 S1

RESIDUE   DAA     39
CONECT      CA     4 C    CB  HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C    HI2
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCD1 HCD2
CONECT      CE     4 CD   CZ  HCE1 HCE2
CONECT      CZ     4 CE   CH   N1   HCZ
CONECT      CH     4 CZ   CS   N2   HCH
CONECT      CS     4 CH  HCS1 HCS2 HCS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      CN1    3 N1   O11  O12
CONECT      O11    2 CN1  AL
CONECT      O12    1 CN1
CONECT      N2     3 CH  HN21 HN22
CONECT      AL     4 O11  F1   F2   F3
CONECT      F1     1 AL
CONECT      F2     1 AL
CONECT      F3     1 AL
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HI2    1 OI2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HCZ    1 CZ
CONECT      HCH    1 CH
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DAA             39
HETNAM     DAA 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUO
HETNAM   2 DAA RIDE
FORMUL      DAA    C10 H19 Al1 F3 N2 O4 1-

RESIDUE   DAB     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      ND     3 CG   HD1  HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      HXT    1 OXT
END   
HET    DAB             18
HETNAM     DAB 2,4-DIAMINOBUTYRIC ACID
FORMUL      DAB    C4 H10 N2 O2

RESIDUE   DAC     43
CONECT      C1     3 O1   C2   S
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      S      2 C1   C1'
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1'  N3' H2'1 H2'2
CONECT      N3'    3 C2'  C4'  HN'
CONECT      C4'    3 N3'  O4'  C5'
CONECT      O4'    1 C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HN'    1 N3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DAC             43
HETNAM     DAC 2-DECENOYL N-ACETYL CYSTEAMINE
FORMUL      DAC    C14 H25 N1 O2 S1

RESIDUE   DAD     45
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAD             45
HETNAM     DAD 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
FORMUL      DAD    C10 H16 N5 O11 P3

RESIDUE   DAE     38
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    DAE             38
HETNAM     DAE O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFL
HETNAM   2 DAE UORIDE
FORMUL      DAE    C8 H10 Be1 F3 N3 O11 P2 1-

RESIDUE   DAF     39
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   H4
CONECT      N4     3 C4   C1H  HN4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   H6   H6A
CONECT      C1H    4 N4   C2H  C6H  H1H
CONECT      C2H    4 C1H  O2H  C3H  H2H
CONECT      O2H    2 C2H HO2H
CONECT      C3H    4 C2H  O3H  C4H  H3H
CONECT      O3H    2 C3H HO3H
CONECT      C4H    3 C3H  O4H  C5H
CONECT      O4H    1 C4H
CONECT      C5H    3 C4H  C6H  C7H
CONECT      C6H    3 C1H  C5H  H6H
CONECT      C7H    3 C5H  O7H  H7H
CONECT      O7H    1 C7H
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1H    1 C1H
CONECT      H2H    1 C2H
CONECT     HO2H    1 O2H
CONECT      H3H    1 C3H
CONECT     HO3H    1 O3H
CONECT      H6H    1 C6H
CONECT      H7H    1 C7H
END   
HET    DAF             39
HETNAM     DAF 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo
HETNAM   2 DAF cyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranos
HETNAM   3 DAF e
FORMUL      DAF    C13 H17 N1 O8

RESIDUE   DAG     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      N4     3 C4  HN41 HN42
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DAG             24
HETNAM     DAG 4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE
FORMUL      DAG    C6 H13 N1 O4

RESIDUE   DAH     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OE2
CONECT      CZ     3 CE1  CE2  OZ
CONECT      OE2    2 CE2  HE2
CONECT      OZ     2 CZ   HZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 OE2
CONECT      HZ     1 OZ
CONECT      HXT    1 OXT
END   
HET    DAH             25
HETSYN     DAH L-DOPA
HETNAM     DAH 3,4-DIHYDROXYPHENYLALANINE
FORMUL      DAH    C9 H11 N1 O4

RESIDUE   DAI     53
CONECT      O23    1 C24
CONECT      C24    3 O23  C28  N25
CONECT      C28    4 C24  C13  C27  H28
CONECT      C13    4 C28  C15  C12  H13
CONECT      C15    3 C13  C16  C14
CONECT      C16    3 C15  C17  C10
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  H14
CONECT      C12    3 C13  C11  C6
CONECT      C11    3 C12  C9   C10
CONECT      C9     3 C11  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C12  C7   H6
CONECT      C27    4 C28  C10  C26  H27
CONECT      C10    4 C16  C11  C27  C5
CONECT      C5     4 C10  O4   H51  H52
CONECT      O4     2 C5   HO4
CONECT      C26    3 C27  O22  N25
CONECT      O22    1 C26
CONECT      N25    3 C24  C26  C21
CONECT      C21    4 N25  C20 H211 H212
CONECT      C20    4 C21  C3  H201 H202
CONECT      C3     4 C20  C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H27    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    DAI             53
HETSYN     DAI (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-A
HETSYN   2 DAI ZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
HETNAM     DAI (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO
HETNAM   2 DAI -4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE
FORMUL      DAI    C24 H25 N1 O3

RESIDUE   DAJ     34
CONECT      C1     4 C2   C4   H11  H12
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     4 C2   HN1  HN2  HN3
CONECT      C3     4 C2   N2   H31  H32
CONECT      N2     3 C3   C4   C12
CONECT      C4     3 C1   N2   C9
CONECT      C12    3 N2   C11  C5
CONECT      C11    3 C12  C8   C9
CONECT      O1     1 C5
CONECT      C5     3 C12  O1   C6
CONECT      C6     3 C5   C13  C7
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     3 C6   N3   C8
CONECT      N3     3 C7   HN4  HN5
CONECT      O2     1 C8
CONECT      C8     3 C11  C7   O2
CONECT      C9     3 C4   C11  C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HN3    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN4    1 N3
CONECT      HN5    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DAJ             34
HETNAM     DAJ DECARBAMOYL-2,7-DIAMINOMITOSENE
FORMUL      DAJ    C13 H16 N3 O2 1+

RESIDUE   DAK    108
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3  H22A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4' H1'1
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CP9
CONECT      CP8    4 CP9  CPA  CPB  CP7
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CP7    4 CP8  OP3  CP6 HP71
CONECT      OP3    2 CP7 HO31
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HN21
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HN11
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CD1
CONECT      CD7    3 CD6  CD8  ND1
CONECT      CD6    3 CD7  CD5 HD61
CONECT      CD5    3 CD6  CD4 HD51
CONECT      CD4    3 CD5  CD9  CD3
CONECT      CD9    3 CD4  CD8 HD91
CONECT      CD8    3 CD7  CD9 HD81
CONECT      ND1    3 CD7  CDA  CDB
CONECT      CDA    4 ND1 HDA1 HDA2 HDA3
CONECT      CDB    4 ND1 HDB1 HDB2 HDB3
CONECT      CD3    3 CD4  CD2 HD31
CONECT      CD2    3 CD3  CD1 HD21
CONECT      CD1    3 S    CD2  OD1
CONECT      OD1    1 CD1
CONECT     H22A    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H81    1 C8
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO21    1 O2'
CONECT     H3'1    1 C3'
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT     HP71    1 CP7
CONECT     HO31    1 OP3
CONECT     HN21    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HN11    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HD61    1 CD6
CONECT     HD51    1 CD5
CONECT     HD91    1 CD9
CONECT     HD81    1 CD8
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HDA3    1 CDA
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
CONECT     HDB3    1 CDB
CONECT     HD31    1 CD3
CONECT     HD21    1 CD2
END   
HET    DAK            108
HETNAM     DAK 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
FORMUL      DAK    C32 H47 N8 O17 P3 S1

RESIDUE   DAL     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    DAL             13
HETNAM     DAL D-ALANINE
FORMUL      DAL    C3 H7 N1 O2

RESIDUE   DAM     14
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DAM             14
HETNAM     DAM N-METHYL-ALPHA-BETA-DEHYDROALANINE
FORMUL      DAM    C4 H7 N1 O2

RESIDUE   DAN     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    DAN             37
HETNAM     DAN 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID
FORMUL      DAN    C11 H17 N1 O8

RESIDUE   DAO     38
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DAO             38
HETNAM     DAO LAURIC ACID
FORMUL      DAO    C12 H24 O2

RESIDUE   DAP     36
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   C1'
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C6   N2   N3
CONECT      N2     2 C10  HN2
CONECT      N3     3 C10 HN31 HN32
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C11
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C11    3 C4'  N4   N5
CONECT      N4     2 C11  HN4
CONECT      N5     3 C11 HN51 HN52
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    DAP             36
HETNAM     DAP 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE
FORMUL      DAP    C16 H15 N5

RESIDUE   DAQ     41
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 C1   CA3 HNA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
CONECT      CA3    4 NA3  CA2 HA31 HA32
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DAQ             41
HETNAM     DAQ O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIF
HETNAM   2 DAQ LUORIDE
FORMUL      DAQ    C9 H12 Be1 F3 N3 O11 P2

RESIDUE   DAR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    DAR             27
HETNAM     DAR D-ARGININE
FORMUL      DAR    C6 H15 N4 O2 1+

RESIDUE   DAS     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    DAS             16
HETNAM     DAS D-ASPARTIC ACID
FORMUL      DAS    C4 H7 N1 O4

RESIDUE   DAT     41
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DAT             41
HETSYN     DAT DADP
HETNAM     DAT 2'-DEOXYADENOSINE-5'-DIPHOSPHATE
FORMUL      DAT    C10 H15 N5 O9 P2

RESIDUE   DAU     62
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5  HC61 HC62
CONECT      C5     4 C6   O5   C4   HC5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   HC4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   HC3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   HC2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   HC1
CONECT      O1     2 C1   P2
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  H4PO
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   H2PO
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 O4'  C2'  N11 H1'C
CONECT      N11    3 C1'  C61  C21
CONECT      C61    3 N11  C51 H61C
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 H31N
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
CONECT      HO6    1 O6
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC1    1 C1
xxCONECT     H4PO    1 O4P
xxCONECT     H2PO    1 O2P
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT     H1'C    1 C1'
CONECT     H61C    1 C61
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H31N    1 N31
END   
HET    DAU             62
HETNAM     DAU 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE
FORMUL      DAU    C16 H26 N2 O16 P2

RESIDUE   DAV     20
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     4 CD   HT1  HT2  HT3
CONECT      C      3 OT1  OT2  CA
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT     HOT1    1 OT1
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HT1    1 NE
CONECT      HT2    1 NE
CONECT      HT3    1 NE
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
END   
HET    DAV             20
HETNAM     DAV DELTA-AMINO VALERIC ACID
FORMUL      DAV    C5 H12 N1 O2 1+

RESIDUE   DAW     57
CONECT      N1     3 S1   HN1 HN1A
CONECT      N3     2 C16  N4
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   O3   N2
CONECT      C8     4 C15  N2   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C8   C16  N5
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 C6   S1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      C16    3 N3   C15  H16
CONECT      N4     2 N3   N5
CONECT      N5     3 C15  N4   C17
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  S2   H21 H21A
CONECT      C18    3 C17  O4   N6
CONECT      O4     1 C18
CONECT      N6     3 C18  C19  HN6
CONECT      C19    4 C20  N6   H19 H19A
CONECT      S2     2 C21  HS2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HS2    1 S2
END   
HET    DAW             57
HETNAM     DAW N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1
HETNAM   2 DAW ,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
FORMUL      DAW    C21 H24 N6 O4 S2

RESIDUE   DAX     45
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  CD1
CONECT      C5     3 C6   C14  BR
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  H8
CONECT      C9     3 N9   C11  C13
CONECT      N9     3 C9   H91  H92
CONECT      N10    3 C12  C14  H10
CONECT      C11    3 C1   C9   C12
CONECT      C12    3 C4   N10  C11
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C5   N10  C13
CONECT      CD1    3 C4   OD1  ND1
CONECT      OD1    1 CD1
CONECT      ND1    3 CD1  CD2  HD1
CONECT      BR     1 C5
CONECT      CD2    4 ND1  CD3 HD21 HD22
CONECT      CD3    4 CD2  ND2 HD31 HD32
CONECT      ND2    4 CD3  CD7  CD8  HD2
CONECT      CD7    4 ND2 HD71 HD72 HD73
CONECT      CD8    4 ND2 HD81 HD82 HD83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      H10    1 N10
CONECT      HD1    1 ND1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HD2    1 ND2
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
CONECT     HD81    1 CD8
CONECT     HD82    1 CD8
CONECT     HD83    1 CD8
END   
HET    DAX             45
HETNAM     DAX 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CAR
HETNAM   2 DAX BOXAMIDE
FORMUL      DAX    C18 H21 Br1 N4 O1 2+

RESIDUE   DAY     72
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C11  HO1
CONECT      C2     3 C1   C3   C22
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C28
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 O1   C9   C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  C30  H16
CONECT      C17    4 C13  C16  C20  O2
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    3 C17  C21  O3
CONECT      C21    4 C20  O4   H21 H21A
CONECT      N1     3 C3   N2   C24
CONECT      O2     2 C17  HO2
CONECT      O3     1 C20
CONECT      O4     2 C21  HO4
CONECT      C22    3 C2   N2   H22
CONECT      N2     2 N1   C22
CONECT      C23    3 C24  C25  H23
CONECT      C24    3 N1   C23  C27
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C29  H26
CONECT      C27    3 C24  C29  H27
CONECT      C29    3 C26  C27  H29
CONECT      C28    4 C6   H28 H28A H28B
CONECT      C30    4 C16  H30 H30A H30B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H1A    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    DAY             72
HETSYN     DAY Deacylcortivazol; 11beta,17,21-Trihydroxy-6,16alpha-dim
HETSYN   2 DAY ethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-2
HETSYN   3 DAY 0-one; 2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one, 11
HETSYN   4 DAY ,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alp
HETSYN   5 DAY ha)-(9CI); 6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TR
HETSYN   6 DAY IOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO
HETNAM     DAY 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,
HETNAM   2 DAY 5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b
HETNAM   3 DAY ,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]inda
HETNAM   4 DAY zol-1-yl]-2-hydroxyethanone
FORMUL      DAY    C30 H36 N2 O4

RESIDUE   DAZ      7
CONECT      ZN     2 N1   N2
CONECT      N1     3 ZN   H11  H12
CONECT      N2     3 ZN   H21  H22
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DAZ              7
HETNAM     DAZ diaminozinc
FORMUL      DAZ    H4 N2 Zn1

RESIDUE   DB0     38
CONECT      CAL    3 CAM  CAS  CAG
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAU  HAN
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAL  CAT  OAR
CONECT      OAR    2 CAS  CAQ
CONECT      CAQ    3 OAR  CAP  CAJ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAH  HAO
CONECT      CAH    3 CAO  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAQ  CAI  CAK
CONECT      CAK    3 CAJ  CAG  HAK
CONECT      CAG    3 CAL  CAK  CAF
CONECT      CAF    4 CAG  NAB HAF1 HAF2
CONECT      NAB    3 CAF  CAA  CAC
CONECT      CAA    4 NAB HAA1 HAA2 HAA3
CONECT      CAC    4 NAB  CAD HAC1 HAC2
CONECT      CAD    2 CAC  CAE
CONECT      CAE    2 CAD  HAE
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAE    1 CAE
END   
HET    DB0             38
HETNAM     DB0 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YN
HETNAM   2 DB0 YLAMINE
FORMUL      DB0    C19 H17 N1 O1

RESIDUE   DB1     18
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O7     1 C19
CONECT      N1     3 C19 HN11 HN12
CONECT      C1     3 O1   C4   C16
CONECT      C4     3 O4   C1   C7
CONECT      C7     3 C4   C10  H7
CONECT      C10    3 C7   C13  H10
CONECT      C13    3 C10  C16  H13
CONECT      C16    3 C1   C13  C19
CONECT      C19    3 O7   N1   C16
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    DB1             18
HETSYN     DB1 TRENCAM-3,2-HOPO
HETNAM     DB1 2,3-DIHYDROXYBENZAMIDE
FORMUL      DB1    C7 H7 N1 O3

RESIDUE   DB3    137
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
END   
HET    DB3            137
HETNAM     DB3 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)
HETNAM   2 DB3 -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      DB3    C44 H83 N1 O9

RESIDUE   DB6    137
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C6A HO5A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 O5A  C5M H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
END   
HET    DB6            137
HETNAM     DB6 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3
HETNAM   2 DB6 ,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
FORMUL      DB6    C44 H83 N1 O9

RESIDUE   DB7     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 C1   O12  O10
CONECT      C8     3 C2   O9   O11
CONECT      C13    4 C14  O9   H5   H6
CONECT      C14    4 C13  C15  H7   H8
CONECT      C15    4 C14  C16  H9   H10
CONECT      C16    4 C15  H11  H12  H13
CONECT      O9     2 C8   C13
CONECT      O11    1 C8
CONECT      O12    1 C7
CONECT      O10    2 C7   C17
CONECT      C17    4 O10  C18  H14  H15
CONECT      C18    4 C17  C19  H16  H17
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  H20  H21  H22
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C20
END   
HET    DB7             42
HETSYN     DB7 Dibutyl phthalate
HETNAM     DB7 dibutyl benzene-1,2-dicarboxylate
FORMUL      DB7    C16 H22 O4

RESIDUE   DB8     65
CONECT      CAA    4 OAV  HAA HAAA HAAB
CONECT      O02    2 CAX  C01
CONECT      CAC    4 CAM  NBH  HAC HACA
CONECT      NAD    1 CAG
CONECT      CL1    1 CAY
CONECT      CL2    1 CAZ
CONECT      CAG    2 NAD  CBA
CONECT      CAH    3 NAT  CBA  HAH
CONECT      CAI    3 CAY  CAZ  HAI
CONECT      CAJ    3 CAX  CBB  HAJ
CONECT      CAK    3 CBD  CBF  HAK
CONECT      CAL    3 CBC  CBG  HAL
CONECT      CAM    4 CAC  CAN  HAM HAMA
CONECT      CAN    4 CAM  OAW  HAN HANA
CONECT      CAO    4 NBI  HAO HAOA HAOB
CONECT      CAP    4 CAR  NBH  HAP HAPA
CONECT      CAQ    4 CAS  NBH  HAQ HAQA
CONECT      CAR    4 CAP  NBI  HAR HARA
CONECT      CAS    4 CAQ  NBI  HAS HASA
CONECT      NAT    2 CAH  CBF
CONECT      NAU    3 CBB  CBE HNAU
CONECT      OAV    2 CAA  CBC
CONECT      OAW    2 CAN  CBD
CONECT      CAX    3 O02  CAJ  CAY
CONECT      CAY    3 CL1  CAI  CAX
CONECT      CAZ    3 CL2  CAI  CBB
CONECT      CBA    3 CAG  CAH  CBE
CONECT      CBB    3 CAJ  NAU  CAZ
CONECT      CBC    3 CAL  OAV  CBD
CONECT      CBD    3 CAK  OAW  CBC
CONECT      CBE    3 NAU  CBA  CBG
CONECT      CBF    3 CAK  NAT  CBG
CONECT      CBG    3 CAL  CBE  CBF
CONECT      NBH    3 CAC  CAP  CAQ
CONECT      NBI    3 CAO  CAR  CAS
CONECT      C01    4 O02  H01 H01A H01B
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAU    1 NAU
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
END   
HET    DB8             65
HETSYN     DB8 Bosutinib
HETNAM     DB8 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-
HETNAM   2 DB8 (4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitril
HETNAM   3 DB8 e
FORMUL      DB8    C26 H29 Cl2 N5 O3

RESIDUE   DB9     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C2   N14  N15
CONECT      N14    3 C13 H141 H142
CONECT      N15    2 C13 HN15
CONECT      C16    3 C11  N17  N20
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  N20  C21
CONECT      N20    2 C16  C19
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C18  C23  H24
CONECT      C25    3 C23  N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25 HN27
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     HN15    1 N15
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     HN27    1 N27
END   
HET    DB9             45
HETNAM     DB9 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZO
HETNAM   2 DB9 LE-6-CARBOXIMIDAMIDE
FORMUL      DB9    C21 H18 N6

RESIDUE   DBA     25
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   O1'  H21  H22
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  CM2
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  CM6
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O1'    2 C2   C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      HO2    1 O2
END   
HET    DBA             25
HETNAM     DBA (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
FORMUL      DBA    C10 H12 O3

RESIDUE   DBB     16
CONECT      N      3 CA   H    H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    DBB             16
HETNAM     DBB D-ALPHA-AMINOBUTYRIC ACID
FORMUL      DBB    C4 H9 N1 O2

RESIDUE   DBC     20
CONECT      O4     2 C5   HO4
CONECT      C5     4 O4   O3   O2   H5
CONECT      O3     2 C5   C3
CONECT      O2     2 C5   C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 C4   HS4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS4    1 S4
END   
HET    DBC             20
HETNAM     DBC (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
FORMUL      DBC    C5 H10 O3 S2

RESIDUE   DBD     45
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   C19  H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   C9   N13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C8   C14  H13
CONECT      C14    3 N13  C15  O18
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  H17
CONECT      O18    1 C14
CONECT      C19    4 C2   O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    3 O20  C22  N25
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  S24  C29
CONECT      S24    4 C23  N25  O30  O31
CONECT      N25    2 C21  S24
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C23  C28  H29
CONECT      O30    1 S24
CONECT      O31    1 S24
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H17    1 O17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    DBD             45
HETNAM     DBD 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OX
HETNAM   2 DBD ALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXY
HETNAM   3 DBD LIC ACID
FORMUL      DBD    C18 H14 N2 O9 S2

RESIDUE   DBE     26
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C12  H4
CONECT      C10    3 C1   C12  H10
CONECT      C1     3 C10  C6   H1
CONECT      C6     3 C5   C1   O23
CONECT      C12    3 C4   C10  C11
CONECT      O10    1 C11
CONECT      C11    3 C12  O10  C13
CONECT      C13    3 C11  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  O24
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      O23    2 C6   H23
CONECT      O24    2 C16  H24
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H23    1 O23
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H24    1 O24
END   
HET    DBE             26
HETNAM     DBE bis(4-hydroxyphenyl)methanone
FORMUL      DBE    C13 H10 O3

RESIDUE   DBF     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O      2 C3   C8
CONECT      C7     3 C8   C12  C14
CONECT      C8     3 O    C7   C9
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O1     1 C13
CONECT      C13    3 C2   O1   O2
CONECT      O2     2 C13  HO2
CONECT      O3     2 C14  HO3
CONECT      C14    3 C7   O3   O4
CONECT      O4     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DBF             27
HETNAM     DBF DIBENZOFURAN-4,6-DICARBOXYLIC ACID
FORMUL      DBF    C14 H8 O5

RESIDUE   DBG     74
CONECT      C22    3 C21  C17  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C22  C18  C16
CONECT      C16    3 C17  O16  C13
CONECT      O16    1 C16
CONECT      C15    3 N15  C14  C10
CONECT      N15    3 C15 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C16  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  N3G
CONECT      N3G    3 C10  PG  HNG3
CONECT      PG     4 N3G  O1G  O2G  N3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    2 PB  HOB1
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HNG3    1 N3G
xxCONECT     HOG1    1 O1G
CONECT     HNB3    1 N3B
xxCONECT     HOB1    1 O1B
xxCONECT     HOA1    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    DBG             74
HETSYN     DBG DABP-GPPNHP
HETNAM     DBG 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHO
HETNAM   2 DBG SPHONIC ACID-GUANYLATE ESTER
FORMUL      DBG    C23 H27 N8 O13 P3

RESIDUE   DBH     17
CONECT      O17    2 C21 HO17
CONECT      C21    3 O17  O9   C18
CONECT      O9     1 C21
CONECT      C18    3 C21  C15  C3
CONECT      C15    3 C18  C12 HC15
CONECT      C12    3 C15  C9  HC12
CONECT      C3     3 C18  O3   C6
CONECT      O3     2 C3   HO3
CONECT      C6     3 C3   C9   O6
CONECT      C9     3 C12  C6   HC9
CONECT      O6     2 C6   HO6
CONECT     HO17    1 O17
CONECT     HC15    1 C15
CONECT     HC12    1 C12
CONECT      HO3    1 O3
CONECT      HC9    1 C9
CONECT      HO6    1 O6
END   
HET    DBH             17
HETNAM     DBH 2,3-DIHYDROXY-BENZOIC ACID
FORMUL      DBH    C7 H6 O4

RESIDUE   DBI     43
CONECT      P      4 O1P  O2P  O3'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3'    2 P    C3'
CONECT      O5'    2 C5'  HO5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C8   C2
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  C5
CONECT      C11    4 C6  H111 H112 H113
CONECT      C10    4 C5  H101 H102 H103
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C9   H4
CONECT      C9     3 C8   C4   N3
CONECT      N3     2 C9   C2
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      O3P    2 P    HO3
xxCONECT      HO2    1 O2P
CONECT      HO5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT     HO21    1 O2'
CONECT      H3'    1 C3'
xxCONECT      HO3    1 O3P
END   
HET    DBI             43
HETSYN     DBI DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
HETNAM     DBI PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y
HETNAM   2 DBI L)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] EST
HETNAM   3 DBI ER
FORMUL      DBI    C14 H19 N2 O7 P1

RESIDUE   DBJ     22
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H2   H3
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   O5   C9
CONECT      O5     2 C4   C5
CONECT      C5     4 O5   C7   H4   H5
CONECT      C7     4 C5   O8   H6   H7
CONECT      O8     2 C7   C9
CONECT      C9     3 C4   O8   C10
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C3   C11  H10
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
END   
HET    DBJ             22
HETNAM     DBJ 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
FORMUL      DBJ    C9 H10 O3

RESIDUE   DBK     96
CONECT      C1     4 C2   C5   C10  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C4     3 C3   C5   C26
CONECT      O4     1 C21
CONECT      C5     3 C1   C4   C6
CONECT      O5     2 C6   C12
CONECT      C6     4 C5   O5   C7   H6
CONECT      O6     2 C7   HO6
CONECT      C7     4 C6   O6   C8   C11
CONECT      O7     2 C8   C27
CONECT      C8     4 C7   O7   C9   H8
CONECT      O8     1 C27
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C10  C32
CONECT      C10    4 C1   C9   O9   C31
CONECT      O10    1 C32
CONECT      C11    4 C7   O11  C12  C34
CONECT      O11    2 C11 HO11
CONECT      C12    3 O5   C11  O12
CONECT      O12    1 C12
CONECT      C21    3 O3   O4   C22
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C4   H26 H26A H26B
CONECT      C27    3 O7   O8   C28
CONECT      C28    4 C27  C35  H28 H28A
CONECT      C31    4 C10  H31 H31A H31B
CONECT      C32    3 O9   O10  C33
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C11  H34 H34A H34B
CONECT      C35    4 C28  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  H44 H44A H44B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO11    1 O11
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
END   
HET    DBK             96
HETNAM     DBK (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-
HETNAM   2 DBK 3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo
HETNAM   3 DBK -2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-
HETNAM   4 DBK yl dodecanoate
FORMUL      DBK    C34 H52 O10

RESIDUE   DBM     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C6'  C4'  H1
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H5'    1 O5'
CONECT      H1     1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
END   
HET    DBM             36
HETNAM     DBM 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
FORMUL      DBM    C12 H16 N4 O4

RESIDUE   DBN     50
CONECT      C27    4 C28  N22 H271 H272
CONECT      C28    4 C27  N23 H281 H282
CONECT      C29    4 C30  N25 H291 H292
CONECT      C30    4 C29  N26 H301 H302
CONECT      C1     3 S2   C5   C15
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   N7   N10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   N10  C14
CONECT      N10    3 C6   C9   H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  N22  N23
CONECT      N22    3 C27  C21  H22
CONECT      N23    2 C28  C21
CONECT      C24    3 C18  N25  N26
CONECT      N25    3 C29  C24  H25
CONECT      N26    2 C30  C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT      H25    1 N25
END   
HET    DBN             50
HETSYN     DBN DB819
HETNAM     DBN 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1
HETNAM   2 DBN H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE
FORMUL      DBN    C23 H20 N6 S1

RESIDUE   DBO     70
CONECT      N1     3 C3   C45  HN1
CONECT      C3     4 N1   C5   C31  H3
CONECT      C5     4 C3   O7   C9   H5
CONECT      O7     2 C5   HO7
CONECT      C9     4 C5   N12  H91  H92
CONECT      N12    3 C9   C14  H12
CONECT      C14    4 N12  C17 H141 H142
CONECT      C17    3 C14  C18  C25
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  C27
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C25  H23
CONECT      C25    3 C17  C23  H25
CONECT      C27    4 C20 H271 H272 H273
CONECT      C31    4 C3   C34 H311 H312
CONECT      C34    3 C31  C35  C43
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C39  C43  H41
CONECT      C43    3 C34  C41  H43
CONECT      C45    3 N1   O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  C62
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C51  C58
CONECT      C51    3 C50  C52  O60
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C56  H54
CONECT      C56    3 C54  C58  H56
CONECT      C58    3 C50  C56  H58
CONECT      O60    2 C51  C61
CONECT      C61    3 O60  C62  C69
CONECT      C62    3 C47  C61  C63
CONECT      C63    3 C62  C65  H63
CONECT      C65    3 C63  C67  H65
CONECT      C67    3 C65  C69  H67
CONECT      C69    3 C61  C67  H69
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H48    1 C48
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
END   
HET    DBO             70
HETNAM     DBO N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]
HETNAM   2 DBO PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
FORMUL      DBO    C33 H32 N2 O3

RESIDUE   DBP     19
CONECT      N      3 CB   HN1 HN21
CONECT      CB     4 N    CG  HB11 HB21
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ  HC11
CONECT      CD2    3 CG   CE2 HC21
CONECT      CE2    3 CD2  CZ   NE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT      NE2    3 CE2 HE21 HE22
CONECT      HN1    1 N
CONECT     HN21    1 N
CONECT     HB11    1 CB
CONECT     HB21    1 CB
CONECT     HD11    1 CD1
CONECT     HC11    1 CE1
CONECT     HC21    1 CD2
CONECT     HCZ1    1 CZ
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DBP             19
HETNAM     DBP 1,3-DIAMINOBENZYL PHENYLALANINE
FORMUL      DBP    C7 H10 N2

RESIDUE   DBQ     29
CONECT      O1     1 C5
CONECT      C5     3 O1   N2   C4
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4   C1   HN1
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C8
CONECT      C8     3 C7   C3   C9
CONECT      C9     3 C8   N4   C10
CONECT      N4     2 C9   C11
CONECT      C11    3 N4   N5   N3
CONECT      N5     3 C11 HN51 HN52
CONECT      N3     3 C11  C10  HN3
CONECT      C10    3 C9   N3   O2
CONECT      O2     1 C10
CONECT      HN2    1 N2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN3    1 N3
END   
HET    DBQ             29
HETNAM     DBQ DEBROMOHYMENIALDISINE
FORMUL      DBQ    C11 H11 N5 O2

RESIDUE   DBR     71
CONECT      C1     4 C2   C5  H11A H12A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8  H31A  H32
CONECT      C4     4 C2   C9   H41  H42
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H61  H62
CONECT      C7     4 C5   C9   H71  H72
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C11
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C9   N12  O17
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N31 H161 H162
CONECT      O17    1 C11
CONECT      N31    3 C16  S33  H31
CONECT      S33    4 N31  O32  O34  C18
CONECT      O32    1 S33
CONECT      O34    1 S33
CONECT      N28    3 C27  C28  C29
CONECT      C18    3 S33  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C18  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N28  C22  C26
CONECT      C28    4 N28 H281 H282 H283
CONECT      C29    4 N28 H291 H292 H293
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 N31
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    DBR             71
HETNAM     DBR ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DBR E-1-SULFONYLAMINO-BUTYL-AMIDE
FORMUL      DBR    C27 H37 N3 O3 S1

RESIDUE   DBS     28
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C7   C1
CONECT      C7     3 C4   C10  HC7
CONECT      C1     3 C4   O1   C16
CONECT      O1     2 C1   HO1
CONECT      C16    3 C1   C13  C19
CONECT      C13    3 C16  C10 HC13
CONECT      C10    3 C7   C13 HC10
CONECT      C19    3 C16  O7   N1
CONECT      O7     1 C19
CONECT      N1     3 C19  C22  HN1
CONECT      C22    4 N1   C28  C25 HC22
CONECT      C28    4 C22  O13 H281 H282
CONECT      O13    2 C28 HO13
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25 HO15
CONECT      HO4    1 O4
CONECT      HC7    1 C7
CONECT      HO1    1 O1
CONECT     HC13    1 C13
CONECT     HC10    1 C10
CONECT      HN1    1 N1
CONECT     HC22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HO13    1 O13
CONECT     HO15    1 O15
END   
HET    DBS             28
HETSYN     DBS 2,3,-DIHYDROXYBENZOYLSERINE
HETNAM     DBS 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID
FORMUL      DBS    C10 H11 N1 O6

RESIDUE   DBT     36
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C5   C7
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C7A  N3
CONECT      C7A    3 C4A  S1   C7
CONECT      S1     2 C7A  C2
CONECT      C2     3 S1   N3   H2
CONECT      N3     2 C4A  C2
CONECT      C7     3 C6   C7A  O7
CONECT      O7     1 C7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DBT             36
HETNAM     DBT 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      DBT    C14 H17 N1 O3 S1

RESIDUE   DBU     14
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    DBU             14
HETSYN     DBU Z-DEHYDROBUTYRINE
HETNAM     DBU (2Z)-2-AMINOBUT-2-ENOIC ACID
FORMUL      DBU    C4 H7 N1 O2

RESIDUE   DBV     79
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CMA
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C4A    3 NA   C3A  CHA
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    3 CAA HBA1 HBA2
CONECT      OA     1 C1A
CONECT      CHA    3 C4A  C1B HHA1
CONECT      CAA    3 C3A  CBA HAA1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C4B  C1C HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB H2B1
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHB  NC   C2C
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC H2C1
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      OD     1 C4D
CONECT      HNA    1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT      HNB    1 NB
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     H2B1    1 O2B
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     H2C1    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
END   
HET    DBV             79
HETNAM     DBV 15,16-DIHYDROBILIVERDIN
FORMUL      DBV    C33 H36 N4 O6

RESIDUE   DBW     38
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  C11
CONECT      C6     4 C2   C12  H6   H6A
CONECT      C7     4 N3   C13  H7   H7A
CONECT      C8     3 N3   C11  H8
CONECT      C9     3 C4   C13  C14
CONECT      C10    4 C5   C15  H10 H10A
CONECT      C11    3 C5   C8   H11
CONECT      C12    3 C6   C15  O16
CONECT      C13    3 C7   C9   C17
CONECT      C14    3 C9   C18  H14
CONECT      C15    3 C10  C12  O19
CONECT      O16    2 C12  C20
CONECT      C17    3 C13  C21  O22
CONECT      C18    3 C14  C21  H18
CONECT      O19    2 C15  C20
CONECT      C20    4 O16  O19  H20 H20A
CONECT      C21    3 C17  C18  O23
CONECT      O22    2 C17 HO22
CONECT      O23    2 C21 HO23
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT     H10A    1 C10
CONECT      H6A    1 C6
CONECT      H7A    1 C7
END   
HET    DBW             38
HETNAM     DBW 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoqu
HETNAM   2 DBW inoline-9,10-diol
FORMUL      DBW    C18 H15 N1 O4

RESIDUE   DBX     18
CONECT      C1     3 S1   C2   C3
CONECT      O1     1 S1
CONECT      S1     4 C1   O1   O2   O3
CONECT      C2     3 C1   O4   C6
CONECT      O2     2 S1   HO2
CONECT      C3     3 C1   C5   H3
CONECT      O3     1 S1
CONECT      C4     3 C5   C6   H4
CONECT      O4     2 C2   HO4
CONECT      C5     3 C3   C4   O5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C2   C4   H6
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H6     1 C6
END   
HET    DBX             18
HETNAM     DBX 2,5-dihydroxybenzenesulfonic acid
FORMUL      DBX    C6 H6 O5 S1

RESIDUE   DBY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   BR1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   BR2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      BR1    1 CE1
CONECT      BR2    1 CE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DBY             24
HETNAM     DBY 3,5 DIBROMOTYROSINE
FORMUL      DBY    C9 H9 Br2 N1 O3

RESIDUE   DBZ     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     3 CB   CD2  HNG
CONECT      CD2    3 NG   OD2  C1
CONECT      OD2    1 CD2
CONECT      C1     3 CD2  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C      3 CA   O1   O
CONECT      O1     1 C
CONECT      O      2 C    HO
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HNG    1 NG
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO     1 O
END   
HET    DBZ             27
HETNAM     DBZ 3-(BENZOYLAMINO)-L-ALANINE
FORMUL      DBZ    C10 H12 N2 O3

RESIDUE    DC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DC              34
HETNAM     DC  2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DC     C9 H14 N3 O7 P1

RESIDUE   DC0     43
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   N2   H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     4 C3   C5   C6   H7
CONECT      C5     4 C4   H8   H9   H10
CONECT      C6     4 C4   H11  H12  H13
CONECT      N2     3 C2   C7   H14
CONECT      C7     4 N2   C    C9   H15
CONECT      C      3 C7   O    OXT
CONECT      O      1 C
CONECT      C9     4 C7   C10  H16  H17
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H18
CONECT      C12    3 C10  C14  H19
CONECT      C13    3 C11  C15  H20
CONECT      C14    3 C12  C15  H21
CONECT      C15    3 C13  C14  H22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 N2
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    DC0             43
HETNAM     DC0 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
FORMUL      DC0    C15 H24 N2 O2

RESIDUE   DC2     25
CONECT      O1     1 C2
CONECT      CL1    1 C11
CONECT      C2     3 O1   C4   OXT
CONECT      CL2    1 C12
CONECT      C4     4 C2   N    C9   H4
CONECT      N      3 C4   C6   H2
CONECT      C6     3 N    O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C4   S10  H9   H9A
CONECT      S10    2 C9   C11
CONECT      C11    4 CL1  S10  C12  H11
CONECT      C12    4 CL2  C11  H12 H12A
CONECT      OXT    2 C2  HOXT
CONECT      H4     1 C4
CONECT      H2     1 N
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HOXT    1 OXT
END   
HET    DC2             25
HETNAM     DC2 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine
FORMUL      DC2    C7 H11 Cl2 N1 O3 S1

RESIDUE   DC3     45
CONECT      FAG    1 CAE
CONECT      CAE    3 FAG  CAF  CAD
CONECT      CAF    3 CAE  CAA  H1
CONECT      CAA    3 CAF  FAH  CAB
CONECT      FAH    1 CAA
CONECT      CAB    3 CAA  FAI  CAC
CONECT      FAI    1 CAB
CONECT      CAC    3 CAB  CAD  H2
CONECT      CAD    3 CAE  CAC  CAJ
CONECT      CAJ    4 CAD  CAK  H3   H4
CONECT      CAK    4 CAJ  NAM  CAL  H5
CONECT      NAM    3 CAK  H6   H7
CONECT      CAL    4 CAK  CAN  H9   H10
CONECT      CAN    4 CAL  NAO  H11  H12
CONECT      NAO    3 CAN  CAP  NAS
CONECT      CAP    3 NAO  CAQ  H13
CONECT      NAS    2 NAO  NAR
CONECT      NAR    2 NAS  CAQ
CONECT      CAQ    3 CAP  NAR  CAT
CONECT      CAT    3 CAQ  CAY  CAU
CONECT      CAY    3 CAT  CAX  H14
CONECT      CAX    3 CAY  CAZ  CAW
CONECT      CAZ    4 CAX  H15  H16  H17
CONECT      CAW    3 CAX  CAV  H18
CONECT      CAV    3 CAW  CAU  H19
CONECT      CAU    3 CAT  CAV  H20
CONECT      H1     1 CAF
CONECT      H2     1 CAC
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAK
CONECT      H6     1 NAM
CONECT      H7     1 NAM
CONECT      H9     1 CAL
CONECT      H10    1 CAL
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAY
CONECT      H15    1 CAZ
CONECT      H16    1 CAZ
CONECT      H17    1 CAZ
CONECT      H18    1 CAW
CONECT      H19    1 CAV
CONECT      H20    1 CAU
END   
HET    DC3             45
HETNAM     DC3 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,
HETNAM   2 DC3 4,5-trifluorophenyl)butan-2-amine
FORMUL      DC3    C19 H19 F3 N4

RESIDUE   DC4     21
CONECT      CAH    3 CAN  CAJ  HAH
CONECT      CAN    3 CAH  CAM  CAL
CONECT      CAM    3 CAN  CAF  CAK
CONECT      CAF    3 CAM  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAE    3 CAB  CAK  HAE
CONECT      CAK    3 CAM  CAE  OAI
CONECT      OAI    2 CAK  CAL
CONECT      CAL    3 CAN  OAI  CAG
CONECT      CAG    3 CAL  CAD  HAG
CONECT      CAD    3 CAG  CAJ  HAD
CONECT      CAJ    3 CAH  CAD  CL1
CONECT      CL1    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
END   
HET    DC4             21
HETNAM     DC4 2-CHLORODIBENZOFURAN
FORMUL      DC4    C12 H7 Cl1 O1

RESIDUE   DC5     22
CONECT      CA1    3 CA6  CA2  CB1
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CB1    3 CA1  CB2  CB6
CONECT      CB2    3 CB1  CB3  CL1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CL6
CONECT      CL6    1 CB6
CONECT      CL1    1 CB2
CONECT      HA2    1 CA2
CONECT      HA6    1 CA6
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
END   
HET    DC5             22
HETNAM     DC5 2,6-DICHLOROBIPHENYL
FORMUL      DC5    C12 H8 Cl2

RESIDUE   DC8     39
CONECT      C4     3 C17  C3   O5
CONECT      C6     4 C8   O5   C19  H6
CONECT      C8     4 C6   C10  C15  H8
CONECT      C10    4 C8   C11 H101 H102
CONECT      C15    4 C8   C17  C14  H15
CONECT      C17    3 C4   C15  C18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  O23
CONECT      C24    3 C22  C25  H24
CONECT      C1     3 C2   C18  O26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O5     2 C4   C6
CONECT      C11    4 C10  F12  F13  C14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      C14    4 C15  C11 H141 H142
CONECT      C18    3 C17  C1   H18
CONECT      C19    3 C6   C20  C25
CONECT      O23    2 C22 HO23
CONECT      C25    3 C24  C19  H25
CONECT      O26    2 C1  HO26
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT     HO23    1 O23
CONECT      H25    1 C25
CONECT     HO26    1 O26
END   
HET    DC8             39
HETNAM     DC8 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,
HETNAM   2 DC8 4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      DC8    C18 H16 F2 O3

RESIDUE   DCA     83
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  H21  H22  H23
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H23    1 C2P
END   
HET    DCA             83
HETNAM     DCA DESULFO-COENZYME A
FORMUL      DCA    C21 H36 N7 O16 P3

RESIDUE   DCB     58
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  F2A HC2A
CONECT      C3A    4 C2A  C4A  O3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A  O6A H6A1 HCA2
CONECT      O1A    2 C1A  C1
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B HC1B
CONECT      C2B    4 C1B  C3B  O2B HC2B
CONECT      C3B    4 C2B  C4B  O3B HC3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1     3 O1A  C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N6
CONECT      N4     3 C4   O41  O42
CONECT      N6     3 C6   O61  O62
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     HCA2    1 C6A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT     HC1B    1 C1B
CONECT     HC2B    1 C2B
CONECT     HC3B    1 C3B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
END   
HET    DCB             58
HETSYN     DCB 2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE
HETNAM     DCB 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE
FORMUL      DCB    C18 H23 F1 N2 O14

RESIDUE   DCC    119
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      C10    4 C11  CA9 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPA
CONECT      CPA    4 O7   CPB HPA1 HPA2
CONECT      CPB    4 CPA  CP8  CP7  CP9
CONECT      CP8    4 CPB  OP3  CP6  HP8
CONECT      CP7    4 CPB HP71 HP72 HP73
CONECT      CP9    4 CPB HP91 HP92 HP93
CONECT      OP3    2 CP8  HP3
CONECT      CP6    3 CP8  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CA1    3 S    CA2  OA1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      OA1    1 CA1
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 C10  CA8 HA91 HA92
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT      HP8    1 CP8
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP73    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
END   
HET    DCC            119
HETNAM     DCC DODECYL-COA
FORMUL      DCC    C33 H58 N7 O17 P3 S1

RESIDUE   DCD     19
CONECT      C5     4 C3  H5C1 H5C2 H5C3
CONECT      C3     4 C5   N1  H3C1 H3C2
CONECT      N1     3 C3   C1   C2
CONECT      C1     3 N1   S2   S1
CONECT      S2     1 C1
CONECT      S1     2 C1   HS
CONECT      C2     4 N1   C4  H2C1 H2C2
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HS     1 S1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    DCD             19
HETNAM     DCD DIETHYLCARBAMODITHIOIC ACID
FORMUL      DCD    C5 H11 N1 S2

RESIDUE   DCE      8
CONECT      CL1    1 C1
CONECT      C1     4 CL1  C2   H11  H12
CONECT      C2     4 C1   CL2  H21  H22
CONECT      CL2    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    DCE              8
HETSYN     DCE ETHYLENE DICHLORIDE
HETNAM     DCE 1,2-DICHLOROETHANE
FORMUL      DCE    C2 H4 Cl2

RESIDUE   DCF     35
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C10  C1S
CONECT      C9     3 N1   C10  C8
CONECT      C10    3 N3   C9   N4
CONECT      N4     2 C10  C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C9   C7   O8   H8
CONECT      O8     2 C8   HO8
CONECT      C2S    4 C3S  C1S H2S1 H2S2
CONECT      C3S    4 C2S  O3S  C4S  H3S
CONECT      O3S    2 C3S  HO3
CONECT      O5S    2 C5S  HO5
CONECT      C5S    4 O5S  C4S H5S1 H5S2
CONECT      C4S    4 C3S  C5S  O4S  H4S
CONECT      O4S    2 C4S  C1S
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT      H3S    1 C3S
CONECT      HO3    1 O3S
CONECT      HO5    1 O5S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H4S    1 C4S
CONECT      H1S    1 C1S
END   
HET    DCF             35
HETNAM     DCF 2'-DEOXYCOFORMYCIN
FORMUL      DCF    C11 H16 N4 O4

RESIDUE   DCG     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DCG             37
HETNAM     DCG 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DCG    C10 H14 N5 O7 P1

RESIDUE   DCH     63
CONECT      CZ     4 NZ1  NZ2  C11  HZ
CONECT      NZ1    3 CZ  HZ11 HZ12
CONECT      NZ2    3 CZ  HZ21 HZ22
CONECT      C11    3 CZ   C12  C1A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CA1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C1A  H19
CONECT      C1A    3 C11  C19  H1A
CONECT      CA1    4 C15  CA2 HA11 HA12
CONECT      CA2    4 CA1  CA3  C21  HA2
CONECT      CA3    3 CA2  OA3  OA4
CONECT      OA3    1 CA3
CONECT      OA4    2 CA3  CA5
CONECT      CA5    4 OA4  CA6 HA51 HA52
CONECT      CA6    4 CA5 HA61 HA62 HA63
CONECT      C21    3 CA2  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  OB
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      OB     2 C24  C31
CONECT      C31    4 OB   C32  C35  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C31  C34 H351 H352
CONECT      HZ     1 CZ
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H1A    1 C1A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA63    1 CA6
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    DCH             63
HETNAM     DCH 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHY
HETNAM   2 DCH L ESTER
FORMUL      DCH    C26 H31 N3 O3

RESIDUE   DCI     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  HD1  HD2  HD3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
END   
HET    DCI             19
HETSYN     DCI LEUCINOL
HETNAM     DCI 2-METHYL-BUTYLAMINE
FORMUL      DCI    C5 H13 N1

RESIDUE   DCJ     42
CONECT      O4     1 C7
CONECT      C7     3 O4   O3   C6
CONECT      O3     2 C7   HO3
CONECT      C6     3 C7   C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C1   C3
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H2
CONECT      O1     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   N2
CONECT      N2     3 C4   C8   N3
CONECT      C8     3 N2   C9   H8
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   C9
CONECT      C9     3 C8   N4   C10
CONECT      C10    4 C9   N5  H101 H102
CONECT      N5     4 C10  C13  C14  C11
CONECT      C13    4 N5  H131 H132 H133
CONECT      C14    4 N5  H141 H142 H143
CONECT      C11    4 N5   C12 H111 H112
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    DCJ             42
HETSYN     DCJ HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
HETNAM     DCJ N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL
HETNAM   2 DCJ )METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM
FORMUL      DCJ    C14 H18 N5 O5 1+

RESIDUE   DCK     27
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    4 C01  C03  C04  C05
CONECT      C03    4 N02  H03 H03A H03B
CONECT      C04    4 N02  H04 H04A H04B
CONECT      C05    4 N02  C06  H05 H05A
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06 HO07
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    3 C08  O10  O11
CONECT      O10    1 C09
CONECT      O11    2 C09 HO11
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT     H04B    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     HO07    1 O07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HO11    1 O11
END   
HET    DCK             27
HETSYN     DCK D-carnitine
HETNAM     DCK (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminiu
HETNAM   2 DCK m
FORMUL      DCK    C7 H16 N1 O3 1+

RESIDUE   DCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DCL             23
HETSYN     DCL LEUCINOL
HETNAM     DCL 2-AMINO-4-METHYL-PENTAN-1-OL
FORMUL      DCL    C6 H15 N1 O1

RESIDUE   DCM     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    DCM             34
HETNAM     DCM 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DCM    C9 H14 N3 O7 P1

RESIDUE   DCN     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3  CL14
CONECT      C6     3 C1   C5   O17
CONECT      C5     3 C6   C4   O7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12 CL15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  O7
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O7     2 C5   C8
CONECT     CL14    1 C2
CONECT     CL15    1 C11
CONECT      O17    2 C6   H17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 O17
END   
HET    DCN             24
HETNAM     DCN DICLOSAN
FORMUL      DCN    C12 H8 Cl2 O2

RESIDUE   DCO     17
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   P1   H31  H32
CONECT      P1     4 C3   O3   O4   O5
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      C4     3 C2   CL1  CL2
CONECT      CL1    1 C4
CONECT      CL2    1 C4
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    DCO             17
HETNAM     DCO 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
FORMUL      DCO    C4 H5 Cl2 O5 P1

RESIDUE   DCP     44
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCP             44
HETNAM     DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
FORMUL      DCP    C9 H16 N3 O13 P3

RESIDUE   DCQ     53
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4   H4M H4MA H4MB
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C1     3 C2   C1M  C6
CONECT      C1M    4 C1   H1M H1MA H1MB
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     H1MB    1 C1M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    DCQ             53
HETSYN     DCQ decylubiquinone
HETNAM     DCQ 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-d
HETNAM   2 DCQ ione
FORMUL      DCQ    C19 H30 O4

RESIDUE   DCR     62
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    DCR             62
HETNAM     DCR icosanoic acid
FORMUL      DCR    C20 H40 O2

RESIDUE   DCS     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    DCS             38
HETSYN     DCS D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     DCS D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 DCS METHYL]-N,O-CYCLOSERYLAMIDE
FORMUL      DCS    C11 H16 N3 O7 P1

RESIDUE   DCT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DCT             43
HETNAM     DCT 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
FORMUL      DCT    C9 H16 N3 O12 P3

RESIDUE   DCU     80
CONECT      C2     4 C3   N23 H21A  H22
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C13  C14  C15
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
CONECT      C15    4 N12 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N36
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  C30
CONECT      N23    3 C2   C22  C24
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C17  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  N37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C30    3 C22  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C20 H361 H362
CONECT      N37    3 C27 H371 H372
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    DCU             80
HETSYN     DCU DECIDIUM
HETNAM     DCU 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHE
HETNAM   2 DCU NANTHRIDINIUM
FORMUL      DCU    C32 H44 N4 2+

RESIDUE   DCV     34
CONECT      C1     3 N1   O1   C5
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 CAG
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      CL2    1 CAH
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   PA1  CAC  H4
CONECT      C5     4 C1   H5   H5A  H5B
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      CAC    3 C4   CAD  CAE
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CL1  CAE  CAH
CONECT      CAH    3 CL2  CAF  CAG
CONECT      OP1    2 PA1 HOP1
CONECT      OP2    2 PA1 HOP2
CONECT      OP3    1 PA1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    DCV             34
HETNAM     DCV [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)pr
HETNAM   2 DCV opyl]phosphonic acid
FORMUL      DCV    C11 H14 Cl2 N1 O5 P1

RESIDUE   DCW     40
CONECT      N1     3 C1   C2   H1
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   N2
CONECT      C2     4 N1   C3   C7   H2
CONECT      N2     3 C1   C8   HA
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C7     4 C2   C6  H71C H72C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C8     4 N2   C9   C13  H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C13    4 C8   C12 H131 H132
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    DCW             40
HETNAM     DCW DICYCLOHEXYLUREA
FORMUL      DCW    C13 H24 N2 O1

RESIDUE   DCX     41
CONECT      C3     4 P1   H31  H32  H33
CONECT      O4     1 P1
CONECT      C6     4 C7   C4   H61  H62
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C6   C8   H71  H72
CONECT      C4     4 C6   P1   H41  H42
CONECT      P1     4 C3   O4   C4   C2
CONECT      C2     4 P1   H21  H22  H23
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DCX             41
HETSYN     DCX DIMETHYLDECYLPHOSPHINE OXIDE
HETNAM     DCX DECYL(DIMETHYL)PHOSPHINE OXIDE
FORMUL      DCX    C12 H27 O1 P1

RESIDUE   DCY     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    DCY             14
HETNAM     DCY D-CYSTEINE
FORMUL      DCY    C3 H7 N1 O2 S1

RESIDUE   DCZ     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO51
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO51    1 O5'
END   
HET    DCZ             29
HETNAM     DCZ 2'-DEOXYCYTIDINE
FORMUL      DCZ    C9 H13 N3 O4

RESIDUE   DD1     52
CONECT      F58    1 C1
CONECT      C1     3 F58  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C13
CONECT      C13    4 C2   N15  H13 H13A
CONECT      N15    3 C13  C21  C17
CONECT      C21    4 N15  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  C28  H19
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 N15  C18  H17 H17A
CONECT      C28    4 C19  O30  H28 H28A
CONECT      O30    2 C28  C32
CONECT      C32    3 O30  C38  C34
CONECT      C38    3 C32  C45  C37
CONECT      C45    3 C38  N54  N46
CONECT      N54    3 C45 HN54 HN5A
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  N56  N48
CONECT      N56    3 C47 HN56 HN5B
CONECT      N48    2 C47  C37
CONECT      C37    3 C38  N48  C36
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C32  C35  H34
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN54    1 N54
CONECT     HN5A    1 N54
CONECT     HN56    1 N56
CONECT     HN5B    1 N56
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    DD1             52
HETNAM     DD1 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazolin
HETNAM   2 DD1 e-2,4-diamine
FORMUL      DD1    C21 H24 F1 N5 O1

RESIDUE   DD2     52
CONECT      C1     3 C2   C6   CL8
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      C9     4 C2   N10  H9   H9A
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C15    4 C14  N10  H15 H15A
CONECT      O17    2 C18  C16
CONECT      C18    3 O17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N27
CONECT      C24    3 C23  N29  N25
CONECT      C26    3 N25  N28  N27
CONECT      CL8    1 C1
CONECT      CL7    1 C6
CONECT      N10    3 C9   C11  C15
CONECT      C13    4 C14  C12  C16  H13
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C16    4 O17  C13  H16 H16A
CONECT      C23    3 C18  C22  C24
CONECT      N29    3 C24 HN29 HN2A
CONECT      N25    2 C24  C26
CONECT      N28    3 C26 HN28 HN2B
CONECT      N27    2 C22  C26
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT     HN28    1 N28
CONECT     HN2B    1 N28
END   
HET    DD2             52
HETNAM     DD2 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinaz
HETNAM   2 DD2 oline-2,4-diamine
FORMUL      DD2    C21 H23 Cl2 N5 O1

RESIDUE   DD3     37
CONECT      C14    3 C12  C15  C19
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C12    4 C14  C13  O11  H12
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  CL2
CONECT      C15    3 C14  C16  H15
CONECT      N3     2 C4   C2
CONECT      C10    3 C5   C9   O11
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 N3   C5   N22
CONECT      C19    3 C14  C18  H19
CONECT      C9     3 C10  C8   H9
CONECT      CL2    1 C16
CONECT      C18    3 C17  C19  H18
CONECT      O11    2 C12  C10
CONECT      C6     3 C7   C5   N1
CONECT      N1     2 C6   C2
CONECT      N22    3 C4  HN22 HN2A
CONECT      C2     3 N3   N1   N21
CONECT      N21    3 C2  HN21 HN2B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN21    1 N21
CONECT     HN2B    1 N21
END   
HET    DD3             37
HETNAM     DD3 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamin
HETNAM   2 DD3 e
FORMUL      DD3    C16 H15 Cl1 N4 O1

RESIDUE   DD9     29
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    DD9             29
HETNAM     DD9 nonane
FORMUL      DD9    C9 H20

RESIDUE   DDA     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDA             22
HETSYN     DDA 2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DDA 2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DDA    C6 H12 O4

RESIDUE   DDB     25
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      C1     4 O5   O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C3M  C4
CONECT      O3     2 C3   HO3
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DDB             25
HETSYN     DDB 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE
HETNAM     DDB 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE
FORMUL      DDB    C7 H14 O4

RESIDUE   DDC     30
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O3
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      O2     2 C1   HO2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    DDC             30
HETSYN     DDC 5,4'-DIDEOXYFLAVANONE
HETNAM     DDC 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE
FORMUL      DDC    C15 H12 O3

RESIDUE   DDD     39
CONECT      O31    2 C3  HO31
CONECT      C3     3 O31  O32  CA4
CONECT      O32    1 C3
CONECT      CA4    4 C3   CB2  N3   HA4
CONECT      CB2    4 CA4  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1 HG21 HG22
CONECT      CD1    3 CG2  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA3  CA2
CONECT      CA3    4 N2   N3  HA31 HA32
CONECT      N3     3 CA4  CA3  CD2
CONECT      CD2    4 N3   SD  HD21 HD22
CONECT      SD     2 CD2  CB1
CONECT      CB1    4 SD   CA2 HB11 HB12
CONECT      CA2    4 N2   CB1  C2   HA2
CONECT      C2     3 CA2  O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   CA1  HN1
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT     HO31    1 O31
CONECT      HA4    1 CA4
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA2    1 CA2
CONECT      HN1    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HO11    1 O11
END   
HET    DDD             39
HETNAM     DDD (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THI
HETNAM   2 DDD A-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID
FORMUL      DDD    C12 H17 N3 O6 S1

RESIDUE   DDE     45
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  CAT
CONECT      NE2    3 CD2  CE1  HE2
CONECT      NAD    3 CBI HAD1 HAD2
CONECT      CBI    3 NAD  OAG  CBW
CONECT      OAG    1 CBI
CONECT      CBW    4 CBI  NCB  CAU  HBW
CONECT      NCB    4 CBW  CAB  CAC  CAA
CONECT      CAB    4 NCB HAB1 HAB2 HAB3
CONECT      CAC    4 NCB HAC1 HAC2 HAC3
CONECT      CAA    4 NCB HAA1 HAA2 HAA3
CONECT      CAU    4 CBW  CAT HAU3 HAU2
CONECT      CAT    4 CE1  CAU HAT2 HAT3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 NE2
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HBW    1 CBW
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAU3    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HXT    1 OXT
END   
HET    DDE             45
HETSYN     DDE DIPHTHAMIDE; 2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROP
HETSYN   2 DDE YL)HISTIDINE
HETNAM     DDE {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CAR
HETNAM   2 DDE BAMOYL-PROPYL}-TRIMETHYL-AMMONIUM
FORMUL      DDE    C13 H24 N5 O3 1+

RESIDUE   DDF     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     4 C4A  C6   H51  H52
CONECT      C6     4 C5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14 H101 H102
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DDF             57
HETNAM     DDF 5,10-DIDEAZATETRAHYDROFOLIC ACID
FORMUL      DDF    C21 H25 N5 O6

RESIDUE   DDG     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DDG             36
HETNAM     DDG 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      DDG    C10 H14 N5 O6 P1

RESIDUE   DDH     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA HO2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  OCB  CBB
CONECT      OCB    2 CAB HOCB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  OCC  CBC
CONECT      OCC    1 CAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HOCB    1 OCB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO1D    1 O1D
END   
HET    DDH             77
HETSYN     DDH DIACETYLDEUTEROHEME
HETNAM     DDH [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2
HETNAM   2 DDH ,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON
FORMUL      DDH    C34 H32 Fe1 N4 O6

RESIDUE   DDI     70
CONECT      N      3 C27  HN1  HN2
CONECT      C27    4 N    C28  C26  H27
CONECT      C28    4 C27  O4   C29  H28
CONECT      O4     2 C28  HO4
CONECT      C29    4 C28  O5   C30  H29
CONECT      O5     2 C29  HO5
CONECT      C30    4 C29  C31  O7   H30
CONECT      C31    4 C30  O6  H31A H31B
CONECT      O6     2 C31  HO6
CONECT      O7     2 C30  C26
CONECT      C26    4 C27  O7   O3   H26
CONECT      O3     2 C26  C25
CONECT      C25    4 O3   C24  C9   H25
CONECT      C24    4 C25  C12 H24A H24B
CONECT      C12    4 C24  C11  C13  H12
CONECT      C11    4 C12  C23  C9   H11
CONECT      C23    3 C11  C22  C14
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  C16
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C23  C15  C13
CONECT      C13    3 C12  C14  O2
CONECT      O2     1 C13
CONECT      C9     4 C25  C11  C10  C8
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     3 C9   C7   O1
CONECT      O1     1 C8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO4    1 O4
CONECT      H29    1 C29
CONECT      HO5    1 O5
CONECT      H30    1 C30
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      HO6    1 O6
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    DDI             70
HETNAM     DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTH
HETNAM   2 DDI ALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANO
HETNAM   3 DDI SYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)
HETNAM   4 DDI -(9CI)
FORMUL      DDI    C31 H31 N1 O7

RESIDUE   DDJ     34
CONECT      NAA    3 CAG HNAA HNAB
CONECT      OAB    2 CAK  CAP
CONECT      OAC    2 CAF  CAQ
CONECT      CAD    3 CAK  CAL  HAD
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 OAC  CAE  CAG
CONECT      CAG    3 NAA  CAF  CAJ
CONECT      CAH    3 CAE  CAI  CAL
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAG  CAI  HAJ
CONECT      CAK    3 OAB  CAD  CAM
CONECT      CAL    3 CAD  CAH  CAO
CONECT      CAM    3 CAK  CAN  NAR
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAL  CAN  HAO
CONECT      CAP    4 OAB  HAP HAPA HAPB
CONECT      CAQ    4 OAC  HAQ HAQA HAQB
CONECT      NAR    3 CAM HNAR HNAC
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HNAR    1 NAR
CONECT     HNAC    1 NAR
END   
HET    DDJ             34
HETSYN     DDJ o-Dianisidine
HETNAM     DDJ 3,3'-dimethoxybiphenyl-4,4'-diamine
FORMUL      DDJ    C14 H16 N2 O2

RESIDUE   DDK     29
CONECT      OAB    1 CAK
CONECT      CAK    3 OAB  OAC  CAL
CONECT      OAC    2 CAK  H1
CONECT      CAL    4 CAK  CAF  CAJ  H2
CONECT      CAF    4 CAL  SED  H3   H4
CONECT      SED    2 CAF  H5
CONECT      CAJ    4 CAL  CAI  H6   H7
CONECT      CAI    4 CAJ  CAH  H8   H9
CONECT      CAH    4 CAI  CAG  H10  H11
CONECT      CAG    4 CAH  CAE  H12  H13
CONECT      CAE    4 CAG  NAA  H14  H15
CONECT      NAA    3 CAE  H16  H17
CONECT      H1     1 OAC
CONECT      H2     1 CAL
CONECT      H3     1 CAF
CONECT      H4     1 CAF
CONECT      H5     1 SED
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAG
CONECT      H13    1 CAG
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 NAA
CONECT      H17    1 NAA
END   
HET    DDK             29
HETNAM     DDK (2R)-7-amino-2-(selanylmethyl)heptanoic acid
FORMUL      DDK    C8 H17 N1 O2 Se1

RESIDUE   DDL     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DDL             22
HETSYN     DDL 2,6-DIDEOXY-BETA-D-TALOSE
HETNAM     DDL 2,6-DIDEOXY-BETA-D-GALACTOSE
FORMUL      DDL    C6 H12 O4

RESIDUE   DDM     24
CONECT      C2     4 C3   C1   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C1     4 C2   N5  HC11 HC12
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   N5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N5     3 C1   C5   HN5
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      HO6    1 O6
END   
HET    DDM             24
HETSYN     DDM 1,5-DIDEOXY-1,5-IMINO-D-MANNITOL
HETNAM     DDM 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL
FORMUL      DDM    C6 H13 N1 O4

RESIDUE   DDN     35
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P    H1P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT      H1P    1 OP1
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DDN             35
HETSYN     DDN ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYR
HETSYN   2 DDN IMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN
HETSYN   3 DDN  PHOSPHATE
HETNAM     DDN 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DDN    C9 H15 N2 O8 P1

RESIDUE   DDO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   OZ   HE1  HE2
CONECT      OZ     2 CE   HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HOZ    1 OZ
CONECT      HXT    1 OXT
END   
HET    DDO             23
HETNAM     DDO 6-HYDROXY-D-NORLEUCINE
FORMUL      DDO    C6 H13 N1 O3

RESIDUE   DDP     16
CONECT      C5     3 N7   C4   C6
CONECT      N7     3 C5   H71  H72
CONECT      C4     3 C5   N3   O9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   H61
CONECT      O9     2 C4   H91
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H61    1 O6
CONECT      H91    1 O9
END   
HET    DDP             16
HETNAM     DDP 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE
FORMUL      DDP    C4 H6 N4 O2

RESIDUE   DDQ     41
CONECT      N1     4 O1   CM1  CM2  C1
CONECT      O1     1 N1
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DDQ             41
HETNAM     DDQ DECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DDQ    C12 H27 N1 O1

RESIDUE   DDR     72
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O52
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O52    2 C21  C52
CONECT      C52    4 O52  C53  C51  H52
CONECT      C53    4 C52  O53 H531 H532
CONECT      O53    2 C53 HO53
CONECT      C51    4 C52  O51 H511 H512
CONECT      O51    2 C51  C1
CONECT      C1     3 O51  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51 H52A
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO53    1 O53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    DDR             72
HETSYN     DDR 1,2-DIDECANOYL-SN-GLYCEROL
HETNAM     DDR (2S)-3-hydroxypropane-1,2-diyl didecanoate
FORMUL      DDR    C23 H44 O5

RESIDUE   DDS     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    DDS             45
HETNAM     DDS 2',3'-dideoxyadenosine triphosphate
FORMUL      DDS    C10 H16 N5 O11 P3

RESIDUE   DDT     78
CONECT      C1     3 C2   C8A  N1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C4A  HC4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   S
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C8A  HC8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      C10    4 N1  H101 H102 H103
CONECT      N1     3 C1   C9   C10
CONECT      C11    4 C12  C13  N   HC11
CONECT      C12    3 C11  OC1  OC2
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18  O
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C14  C18 HC19
CONECT      S      4 C5   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 C11  S    H
CONECT      OC1    1 C12
CONECT      OC2    2 C12  HXT
CONECT      O      2 C17  S'
CONECT      S'     4 O    O1'  O2'  C5'
CONECT      O1'    1 S'
CONECT      O2'    1 S'
CONECT      C1'    3 C2'  C8X  N1'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C4X H4'1
CONECT      C4X    3 C4'  C5'  C8X
CONECT      C5'    3 S'   C4X  C6'
CONECT      C6'    3 C5'  C7' H6'1
CONECT      C7'    3 C6'  C8' H7'1
CONECT      C8'    3 C7'  C8X H8'1
CONECT      C8X    3 C1'  C4X  C8'
CONECT      C9'    4 N1' H9'1 H9'2 H9'3
CONECT      CA'    4 N1'  HB1  HB2  HB3
CONECT      N1'    3 C1'  C9'  CA'
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT      H      1 N
CONECT      HXT    1 OC2
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H7'1    1 C7'
CONECT     H8'1    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HB1    1 CA'
CONECT      HB2    1 CA'
CONECT      HB3    1 CA'
END   
HET    DDT             78
HETNAM     DDT N,O-DIDANSYL-L-TYROSINE
FORMUL      DDT    C33 H33 N3 O7 S2

RESIDUE   DDU     27
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DDU             27
HETNAM     DDU 2'-5'DIDEOXYURIDINE
FORMUL      DDU    C9 H12 N2 O4

RESIDUE   DDW     29
CONECT      C2     4 C3   N1   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      N1     3 C2   H11  H12
CONECT      C7     4 C6   C10  C8   H14
CONECT      C10    3 C7   O12  O11
CONECT      O12    2 C10  H15
CONECT      O11    1 C10
CONECT      C8     4 C7   S9   H16  H17
CONECT      S9     2 C8   H18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H14    1 C7
CONECT      H15    1 O12
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 S9
END   
HET    DDW             29
HETNAM     DDW (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
FORMUL      DDW    C8 H17 N1 O2 S1

RESIDUE   DDX     21
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1'    2 C1' HO1'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO1'    1 O1'
END   
HET    DDX             21
HETNAM     DDX 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
FORMUL      DDX    C5 H9 O6 P1

RESIDUE   DDY     38
CONECT      C4     3 C5   N4   N3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      C2     3 O2   N1   N3
CONECT      C5     3 C4   C6   H5
CONECT      O2     1 C2
CONECT      O3B    1 PB
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C2   C1'  C6
CONECT      C6     3 C5   N1   H6
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      H5     1 C5
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DDY             38
HETSYN     DDY DDCDP
HETNAM     DDY 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE
FORMUL      DDY    C9 H15 N3 O9 P2

RESIDUE   DDZ     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OG1    2 CB   HG1
CONECT      OG2    2 CB   HG2
CONECT      CB     4 CA   OG1  OG2  HB
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
CONECT      HG2    1 OG2
END   
HET    DDZ             15
HETSYN     DDZ 3-HYDROXY-L-SERINE
HETNAM     DDZ 3,3-DIHYDROXY L-ALANINE
FORMUL      DDZ    C3 H7 N1 O4

RESIDUE   DE1     33
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    DE1             33
HETNAM     DE1 DECAN-1-OL
FORMUL      DE1    C10 H22 O1

RESIDUE   DE3     31
CONECT      CAA    3 CAB  CAC  CAH
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAC    3 CAA  CAF  HAC
CONECT      CAD    3 CAB  CAE  CAG
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAG    4 CAD  HAG HAGA HAGB
CONECT      CAH    3 CAA  NAM  OAN
CONECT      CAI    4 CAK  HAI HAIA  H16
CONECT      CAJ    4 CAL  NAM  HAJ HAJA
CONECT      CAK    4 CAI  NAM  HAK  H17
CONECT      CAL    4 CAJ  HAL HALA HALB
CONECT      NAM    3 CAH  CAJ  CAK
CONECT      OAN    1 CAH
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      H16    1 CAI
CONECT      H17    1 CAK
END   
HET    DE3             31
HETNAM     DE3 N,N-diethyl-3-methylbenzamide
FORMUL      DE3    C12 H17 N1 O1

RESIDUE   DEA     29
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 N9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    3 C3'  O    OXT
CONECT      O      1 C4'
CONECT      OXT    2 C4'  HXT
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      HXT    1 OXT
END   
HET    DEA             29
HETNAM     DEA D-ERITADENINE
FORMUL      DEA    C9 H11 N5 O4

RESIDUE   DEB     65
CONECT      C1     3 C2   O16  O17
CONECT      C2     4 C1   C3   C18  H2
CONECT      C3     4 C2   C4   O19  H3
CONECT      C4     4 C3   C5   C20  H4
CONECT      C5     4 C4   C6   O21  H5
CONECT      C6     4 C5   C7   C22  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C23  H8
CONECT      C9     3 C8   C10  O24
CONECT      C10    4 C9   C11  C25  H10
CONECT      C11    4 C10  C12  O26  H11
CONECT      C12    4 C11  C13  C27  H12
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O16    2 C1   C13
CONECT      O17    1 C1
CONECT      C18    4 C2  H181 H182 H183
CONECT      O19    2 C3   HO9
CONECT      C20    4 C4  H201 H202 H203
CONECT      O21    2 C5   HO1
CONECT      C22    4 C6  H221 H222 H223
CONECT      C23    4 C8  H231 H232 H233
CONECT      O24    1 C9
CONECT      C25    4 C10 H251 H252 H253
CONECT      O26    2 C11  HO6
CONECT      C27    4 C12 H271 H272 H273
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO9    1 O19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO1    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HO6    1 O26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    DEB             65
HETNAM     DEB 6-DEOXYERYTHRONOLIDE B
FORMUL      DEB    C21 H38 O6

RESIDUE   DEC     32
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O3   O4
CONECT      O3     1 C10
CONECT      O4     2 C10  HO4
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    DEC             32
HETNAM     DEC SEBACIC ACID
FORMUL      DEC    C10 H18 O4

RESIDUE   DED     27
CONECT      O1     2 P4   HO1
CONECT      O2     1 P4
CONECT      O3     2 P4   HO3
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     1 P8
CONECT      O7     2 P8   HO7
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C14
CONECT      C13    4 N12 H131 H132 H133
CONECT      C14    4 N12 H141 H142 H143
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
xxCONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DED             27
HETNAM     DED 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
FORMUL      DED    C4 H13 N1 O7 P2

RESIDUE   DEE     24
CONECT      O7     1 C6
CONECT      C6     3 O7   O8   C1
CONECT      O8     2 C6   C11
CONECT      C11    4 O8   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C1     3 C6   C4   C5
CONECT      C4     3 C1   C9   N3
CONECT      C9     4 C4   H91  H92  H93
CONECT      C5     3 C1   C10  N2
CONECT      C10    4 C5  H101 H102 H103
CONECT      N2     3 C5   N3   HN2
CONECT      N3     2 C4   N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
END   
HET    DEE             24
HETNAM     DEE 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
FORMUL      DEE    C8 H12 N2 O2

RESIDUE   DEF     95
CONECT      O11    2 FE   N11
CONECT      O12    2 FE   C11
CONECT      O21    2 FE   N21
CONECT      O22    2 FE   C21
CONECT      O31    2 FE   N31
CONECT      O32    2 FE   C31
CONECT      N11    3 O11  C11  C39
CONECT      C11    3 O12  N11  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O13  N12
CONECT      O13    1 C14
CONECT      N12    3 C14  C15 H12N
CONECT      C15    4 N12  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C18    4 C17  C19 H181 H182
CONECT      C17    4 C16  C18 H171 H172
CONECT      C19    4 C18  N21 H191 H192
CONECT      N21    3 O21  C19  C21
CONECT      C21    3 O22  N21  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O23  N22
CONECT      O23    1 C24
CONECT      N22    3 C24  C25 H22N
CONECT      C25    4 N22  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N31 H291 H292
CONECT      N31    3 O31  C29  C31
CONECT      C31    3 O32  N31  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C39    4 N11  C40 H391 H392
CONECT      C33    4 C32 H331 H332 H333
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  O45 H44N
CONECT      O45    2 N44  S46
CONECT      S46    4 O45  O47  O48  C49
CONECT      O47    1 S46
CONECT      O48    1 S46
CONECT      C49    4 S46 H491 H492 H493
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H12N    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H22N    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H44N    1 N44
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    DEF             95
HETNAM     DEF DEFEROXAMINE MESYLATE FE(III) COMPLEX
FORMUL      DEF    C27 H49 Fe1 N6 O11 S1

RESIDUE   DEG     36
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C2     4 O2   C3   C1   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1     2 C1'  C1
CONECT      C1     4 C2   O5   O1   H1
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
END   
HET    DEG             36
HETSYN     DEG BUTYL-A-D-MANNOSE
HETNAM     DEG BUTYL ALPHA-D-MANNOPYRANOSIDE
FORMUL      DEG    C10 H20 O6

RESIDUE   DEH     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C5   O4
CONECT      C5     3 C3   C8   O6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  C1
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C14  C13
CONECT      C14    3 N12  C16  C1
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C25  C18
CONECT      C25    3 C17  C24  H25
CONECT      C24    3 C25  C21  H24
CONECT      C21    3 C24  O22  C19
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      C19    3 C21  O20  C18
CONECT      O20    2 C19 HO20
CONECT      C18    3 C17  C19  C13
CONECT      C1     3 C2   C9   C14
CONECT      C13    3 N12  C18  H13
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      O4     2 C3   HO4
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO20    1 O20
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO4    1 O4
END   
HET    DEH             42
HETNAM     DEH 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]
HETNAM   2 DEH isoquinolinium
FORMUL      DEH    C19 H18 N1 O4 1+

RESIDUE   DEI     14
CONECT      CAA    4 SAF  HAA HAAA HAAB
CONECT      SAF    2 CAA  CAE
CONECT      CAE    3 SAF  CAH  HAE
CONECT      CAH    3 CAE  CAG  OAD
CONECT      CAG    3 CAH  OAB  OAC
CONECT      OAB    2 CAG HOAB
CONECT      OAC    1 CAG
CONECT      OAD    2 CAH HOAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
CONECT     HOAD    1 OAD
END   
HET    DEI             14
HETNAM     DEI (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid
FORMUL      DEI    C4 H6 O3 S1

RESIDUE   DEL     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    DEL             44
HETNAM     DEL 4-DEOXYLACTOSE
FORMUL      DEL    C12 H22 O10

RESIDUE   DEM     37
CONECT      CM     4 O1   O5  HCM1 HCM2
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O1     2 CM   C1
CONECT      O5     2 CM   HO5
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO5    1 O5
END   
HET    DEM             37
HETNAM     DEM DECYLOXY-METHANOL
FORMUL      DEM    C11 H24 O2

RESIDUE   DEN     17
CONECT      C1     4 C2   C8   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    DEN             17
HETNAM     DEN INDENE
FORMUL      DEN    C9 H8

RESIDUE   DEO     60
CONECT      N1     3 C1   C8   C9
CONECT      C1     3 N1   C2   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   C3   O1
CONECT      O1     1 C8
CONECT      O2     1 C1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C28  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O3   C14
CONECT      O3     1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O4
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O4     2 C23  C26
CONECT      C26    4 O4   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C11  O5   O6
CONECT      O5     2 C28  HO5
CONECT      O6     1 C28
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO5    1 O5
END   
HET    DEO             60
HETNAM     DEO 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(
HETNAM   2 DEO 4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
FORMUL      DEO    C28 H25 N1 O6

RESIDUE   DEP     19
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C4   O2   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   P
CONECT      O2     2 C3   P
CONECT      O3     1 P
CONECT      P      4 O1   O2   O3   HP1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HP1    1 P
END   
HET    DEP             19
HETNAM     DEP DIETHYL PHOSPHONATE
FORMUL      DEP    C4 H11 O3 P1

RESIDUE   DEQ     74
CONECT      C1     3 C2   C5   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C6   H41
CONECT      C5     3 C1   C6   N1
CONECT      C6     3 C4   C5   C7
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   N1   C30
CONECT      N1     3 C5   C9   C28
CONECT      C10    3 C11  C14  C15
CONECT      C11    3 C10  N2   C18
CONECT      N2     3 C11  C12  C19
CONECT      C12    3 N2   C13  C29
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C10  C13  N3
CONECT      C15    3 C10  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C11  C17 H181
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N1   C27 H281 H282
CONECT      C30    4 C9  H301 H302 H303
CONECT      C29    4 C12 H291 H292 H293
CONECT      N4     3 C7  HN41 HN42
CONECT      N3     3 C14 HN31 HN32
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H81    1 C8
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DEQ             74
HETSYN     DEQ DEQUADIN
HETNAM     DEQ DEQUALINIUM
FORMUL      DEQ    C30 H40 N4 2+

RESIDUE   DER     22
CONECT      OH2    2 C1   HOH
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HP2
CONECT      O3P    2 P    HP3
CONECT      HOH    1 OH2
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 O2P
xxCONECT      HP3    1 O3P
END   
HET    DER             22
HETNAM     DER D-4-PHOSPHOERYTHRONIC ACID
FORMUL      DER    C4 H9 O8 P1

RESIDUE   DES     40
CONECT      CP9    4 CP8 HP91 HP92 HP93
CONECT      CP8    4 CP9  CP7 HP81 HP82
CONECT      CP7    3 CP8  CP6  C7
CONECT      CP6    3 CP7  CP1  CP5
CONECT      CP1    3 CP6  CP2  HP1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  OP3  CP4
CONECT      OP3    2 CP3 HOP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP6  CP4  HP5
CONECT      C7     3 CP7  C6   C8
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT      HP1    1 CP1
CONECT      HP2    1 CP2
CONECT     HOP3    1 OP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DES             40
HETNAM     DES DIETHYLSTILBESTROL
FORMUL      DES    C18 H20 O2

RESIDUE   DET     44
CONECT      N      4 O    CM1  CM2  C1
CONECT      O      1 N
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    DET             44
HETNAM     DET UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
FORMUL      DET    C13 H29 N1 O1

RESIDUE   DEU     67
CONECT      CMB    4 C3B HMB1 HMB2 HMB3
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      C2A    3 CAA  C3A  C1A
CONECT      C3A    3 CMA  C2A  C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C4A  C1A  CO
CONECT      C1A    3 C2A  NA   CHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 CMB  C2B  C4B
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  CO
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 CMC  C2C  C4C
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  CO
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 CMD  C1D  C3D
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C4D    3 C3D  ND   CHA
CONECT      ND     3 C1D  C4D  CO
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CO     4 NA   NB   NC   ND
CONECT      O2D    2 CGD  H2D
CONECT      O2A    2 CGA  H2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT      HHD    1 CHD
CONECT      HHA    1 CHA
CONECT      H2D    1 O2D
CONECT      H2A    1 O2A
END   
HET    DEU             67
HETNAM     DEU CO(III)-(DEUTEROPORPHYRIN IX)
FORMUL      DEU    C30 H28 Co1 N4 O4 5+

RESIDUE   DEX     57
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  F1
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H211 H221
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H511 H521
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H811 H821 H831
CONECT      C19    4 C10 H911 H921 H931
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H112 H122
CONECT      C22    4 C16 H212 H222 H232
CONECT      F1     1 C9
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H211    1 C12
CONECT     H221    1 C12
CONECT      H14    1 C14
CONECT     H511    1 C15
CONECT     H521    1 C15
CONECT      H16    1 C16
CONECT     H811    1 C18
CONECT     H821    1 C18
CONECT     H831    1 C18
CONECT     H911    1 C19
CONECT     H921    1 C19
CONECT     H931    1 C19
CONECT     H112    1 C21
CONECT     H122    1 C21
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H232    1 C22
CONECT      HO2    1 O2
CONECT      H3     1 O3
CONECT      H5     1 O5
END   
HET    DEX             57
HETSYN     DEX 9A-FLUORO-16BETA-METHYLPREDNISOLONE
HETNAM     DEX DEXAMETHASONE
FORMUL      DEX    C22 H29 F1 O5

RESIDUE   DEY     61
CONECT      O32    1 S36
CONECT      S36    4 O32  O31  C9   N26
CONECT      O31    1 S36
CONECT      C9     3 S36  C5   C7
CONECT      C5     3 C9   C8   H5
CONECT      C8     3 C5   O34  C3
CONECT      O34    2 C8   C22
CONECT      C22    4 O34  C17  C16  H22
CONECT      C17    4 C22  H17 H17A H17B
CONECT      C16    3 C22  O30  N28
CONECT      O30    1 C16
CONECT      N28    3 C16 HN28 HN2A
CONECT      C3     3 C8   C2   H3
CONECT      N26    3 S36  C14 HN26
CONECT      C14    3 N26  N24  C12
CONECT      N24    2 C14  C7
CONECT      C7     3 C9   N24  C2
CONECT      C2     3 C3   C7   H2
CONECT      C12    3 C14  C13  C15
CONECT      C13    3 C12  O33  C11
CONECT      O33    2 C13 HO33
CONECT      C15    3 C12  O29  N27
CONECT      O29    1 C15
CONECT      N27    3 C15  C21  N25
CONECT      C21    4 N27  C20  H21 H21A
CONECT      C20    4 C21  C23  H20 H20A
CONECT      C23    4 C20  C19  C18  H23
CONECT      C19    4 C23  H19 H19A H19B
CONECT      C18    4 C23  H18 H18A H18B
CONECT      N25    2 N27  C11
CONECT      C11    3 C13  N25  C10
CONECT      C10    3 C11  C4   S35
CONECT      C4     3 C10  C1   H4
CONECT      S35    2 C10  C6
CONECT      C6     3 S35  C1   H6
CONECT      C1     3 C4   C6   H1
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H3     1 C3
CONECT     HN26    1 N26
CONECT      H2     1 C2
CONECT     HO33    1 O33
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    DEY             61
HETSYN     DEY (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHE
HETSYN   2 DEY N-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BE
HETSYN   3 DEY NZOTHIADIAZIN-7-YL}OXY)PROPANAMIDE
HETNAM     DEY (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophe
HETNAM   2 DEY n-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-
HETNAM   3 DEY benzothiadiazin-7-yl}oxy)propanamide
FORMUL      DEY    C23 H25 N5 O6 S2

RESIDUE   DEZ     22
CONECT      OH2    1 C1
CONECT      C1     3 OH2  OH1  C2
CONECT      OH1    2 C1   HH1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HH1    1 OH1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    DEZ             22
HETNAM     DEZ 4-PHOSPHO-D-ERYTHRONATE
FORMUL      DEZ    C4 H9 O8 P1

RESIDUE   DF0     28
CONECT      O      1 C7
CONECT      C7     3 O    O1   C6
CONECT      O1     2 C7   H1
CONECT      C6     4 C7   C4   H2   H3
CONECT      C4     3 C6   C5   C3
CONECT      C5     3 C4   C    H4
CONECT      C      3 C5   F    C1
CONECT      F      1 C
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C    C2   C8
CONECT      C8     3 C1   C13  C9
CONECT      C13    3 C8   C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      H1     1 O1
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C9
END   
HET    DF0             28
HETSYN     DF0 Des-methylflurbiprofen
HETNAM     DF0 (2-fluorobiphenyl-4-yl)acetic acid
FORMUL      DF0    C14 H11 F1 O2

RESIDUE   DF1     46
CONECT      C17    3 C18  C15  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C17  C21  C7
CONECT      C7     3 C15  C6   C8
CONECT      C6     3 C7   C4   C5
CONECT      C4     3 C6   N10  N3
CONECT      N10    3 C4   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C14  O13  H12
CONECT      C14    4 C12 H141 H142 H143
CONECT      O13    2 C12  H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C5
CONECT      C5     3 C6   N1   N9
CONECT      N9     3 C5   C8   H9
CONECT      C8     3 C7   N9   C16
CONECT      C16    3 C8   C22  C26
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 O13
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    DF1             46
HETNAM     DF1 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)A
HETNAM   2 DF1 MINO]PROPAN-2-OL
FORMUL      DF1    C21 H20 N4 O1

RESIDUE   DF2     47
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C26    4 O27  C23 H261 H262
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      O27    2 C26  H27
CONECT      N9     3 C4   C8   HN1
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C26  C8   O24  H23
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT      HN1    1 N9
END   
HET    DF2             47
HETNAM     DF2 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D
HETNAM   2 DF2 ]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
FORMUL      DF2    C21 H20 N4 O2

RESIDUE   DF3     63
CONECT      OAA    1 CBB
CONECT      OAB    1 CBC
CONECT      FAC    1 CBM
CONECT      FAD    1 CBM
CONECT      FAE    1 CBM
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAH  CAM  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    3 CAF  CBE  HAI
CONECT      CAJ    3 CAF  CBF  HAJ
CONECT      CAK    3 CAL  CBD  HAK
CONECT      CAL    3 CAK  CBG  HAL
CONECT      CAM    3 CAG  CBJ  HAM
CONECT      CAN    3 CAH  CBK  HAN
CONECT      CAO    3 CBD  CBH  HAO
CONECT      CAP    3 CBE  CBF  HAP
CONECT      CAQ    3 CBI  NBL  HAQ
CONECT      CAR    4 CAU  NAW  HAR HARA
CONECT      CAS    4 CAT  OAY  HAS HASA
CONECT      CAT    4 CAS  OAZ  HAT HATA
CONECT      CAU    4 CAR  NBL  HAU HAUA
CONECT      CAV    4 SBA  CBB  HAV HAVA
CONECT      NAW    3 CAR  CBC HNAW
CONECT      NAX    3 CBB  CBD HNAX
CONECT      OAY    2 CAS  CBG
CONECT      OAZ    2 CAT  CBH
CONECT      SBA    2 CAV  CBI
CONECT      CBB    3 OAA  CAV  NAX
CONECT      CBC    3 OAB  NAW  CBE
CONECT      CBD    3 CAK  CAO  NAX
CONECT      CBE    3 CAI  CAP  CBC
CONECT      CBF    3 CAJ  CAP  CBM
CONECT      CBG    3 CAL  OAY  CBH
CONECT      CBH    3 CAO  OAZ  CBG
CONECT      CBI    3 CAQ  SBA  CBJ
CONECT      CBJ    3 CAM  CBI  CBK
CONECT      CBK    3 CAN  CBJ  NBL
CONECT      NBL    3 CAQ  CAU  CBK
CONECT      CBM    4 FAC  FAD  FAE  CBF
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
END   
HET    DF3             63
HETNAM     DF3 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-o
HETNAM   2 DF3 xoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluorometh
HETNAM   3 DF3 yl)benzamide
FORMUL      DF3    C28 H24 F3 N3 O4 S1

RESIDUE   DF6     57
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   N6   C30
CONECT      C7     3 C8   N6   H2
CONECT      C8     3 C7   C9   H3
CONECT      C13    3 C14  C12  H4
CONECT      C21    4 C22  C19  H5   H6
CONECT      C22    3 C21  C27  C23
CONECT      C24    3 C25  C23  H7
CONECT      C26    3 C27  C25  H8
CONECT      C28    3 C14  C29  H9
CONECT      O20    1 C19
CONECT      C19    3 C21  O20  N18
CONECT      C27    3 C22  C26  H10
CONECT      C25    3 C24  C26  H11
CONECT      C23    3 C22  C24  H12
CONECT      N18    3 C19  C16  H13
CONECT      C16    3 N18  S17  N15
CONECT      S17    1 C16
CONECT      N15    3 C16  C14  H14
CONECT      C14    3 C13  C28  N15
CONECT      C12    3 C13  C11  H15
CONECT      C29    3 C28  C11  H16
CONECT      C11    3 C12  C29  O10
CONECT      O10    2 C11  C9
CONECT      C9     3 C8   O10  C30
CONECT      N6     2 C5   C7
CONECT      C30    3 C5   C9   C31
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  O33  C3
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  H18  H19  H20
CONECT      C3     3 C4   C32  O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H21  H22  H23
CONECT      H1     1 C4
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C13
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C24
CONECT      H8     1 C26
CONECT      H9     1 C28
CONECT      H10    1 C27
CONECT      H11    1 C25
CONECT      H12    1 C23
CONECT      H13    1 N18
CONECT      H14    1 N15
CONECT      H15    1 C12
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C34
CONECT      H21    1 C1
CONECT      H22    1 C1
CONECT      H23    1 C1
END   
HET    DF6             57
HETNAM     DF6 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamoth
HETNAM   2 DF6 ioyl)-2-phenylacetamide
FORMUL      DF6    C26 H23 N3 O4 S1

RESIDUE   DF9     49
CONECT      N6     3 C6   HN6 HN6A
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      N1'    3 C10  C2'  C1'
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 N1'  C4'  H1' H1'A
CONECT      C4'    4 C3'  C1'  C5'  H4'
CONECT      C5'    4 C4'  S6'  H5' H5'A
CONECT      S6'    2 C5'  C7'
CONECT      C7'    4 S6'  C21  H7' H7'A
CONECT      C21    3 C7'  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    DF9             49
HETNAM     DF9 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met
HETNAM   2 DF9 hyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
FORMUL      DF9    C19 H23 N5 O1 S1

RESIDUE   DFA     28
CONECT      C8     3 O11  C11  O1'
CONECT      O11    1 C8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 C16  C12  C11
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C13  H12
CONECT      C11    4 C8   C3   C10  H11
CONECT      O1'    2 C8   H1'
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H1'    1 O1'
END   
HET    DFA             28
HETNAM     DFA DIPHENYLACETIC ACID
FORMUL      DFA    C14 H12 O2

RESIDUE   DFB     16
CONECT      O1     2 C7   HO1
CONECT      C7     4 O1   C1  HC71 HC72
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C2   C4   F3
CONECT      F3     1 C3
CONECT      HO1    1 O1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    DFB             16
HETNAM     DFB 2,3-DIFLUOROBENZYL ALCOHOL
FORMUL      DFB    C7 H6 F2 O1

RESIDUE   DFC     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DFC             34
HETNAM     DFC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
FORMUL      DFC    C9 H14 N3 O7 P1

RESIDUE   DFD     35
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   O2   H21  H22
CONECT      O2     2 C2   C1
CONECT      C1     3 O2   O1   H1
CONECT      O1     1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
END   
HET    DFD             35
HETNAM     DFD DECYL FORMATE
FORMUL      DFD    C11 H22 O2

RESIDUE   DFE     15
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  FAB  FAC  OAH
CONECT      FAB    1 CAI
CONECT      FAC    1 CAI
CONECT      OAH    2 CAI  CAG
CONECT      CAG    4 OAH  CAJ HAG1 HAG2
CONECT      CAJ    4 CAG  FAE  FAF  FAD
CONECT      FAE    1 CAJ
CONECT      FAF    1 CAJ
CONECT      FAD    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    DFE             15
HETNAM     DFE 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
FORMUL      DFE    C4 H5 F5 O1

RESIDUE   DFG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DFG             37
HETNAM     DFG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE
FORMUL      DFG    C10 H14 N5 O7 P1

RESIDUE   DFH     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   O15  C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      O15    2 C7   H9
CONECT      C14    4 C7   H10  H11  H12
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C11  C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 O15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C12
END   
HET    DFH             29
HETNAM     DFH 1,1-diphenylethanol
FORMUL      DFH    C14 H14 O1

RESIDUE   DFI     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DFI             29
HETNAM     DFI 2,2-DIFLUOROSTATINE
FORMUL      DFI    C8 H15 F2 N1 O3

RESIDUE   DFJ     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C2   P12  F13  F14
CONECT      P12    4 C11  O15  O16  O17
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      O15    2 P12  H15
CONECT      O16    2 P12  H16
CONECT      O17    1 P12
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C37 H351 H352
CONECT      C37    3 C35  C56  C60
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C56    3 C37  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  C65
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C37  C59  H60
CONECT      C65    4 C58  F66  F67  P68
CONECT      F66    1 C65
CONECT      F67    1 C65
CONECT      P68    4 C65  O69  O70  O71
CONECT      O69    1 P68
CONECT      O70    2 P68  H70
CONECT      O71    2 P68  H71
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT      H60    1 C60
xxCONECT      H70    1 O70
xxCONECT      H71    1 O71
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    DFJ             75
HETNAM     DFJ N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENY
HETNAM   2 DFJ LALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMI
HETNAM   3 DFJ DE
FORMUL      DFJ    C28 H29 F4 N3 O9 P2

RESIDUE   DFK     64
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      N2     3 C1   CA2  CD3
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 N2   CG2 HD31 HD32
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     4 CA3  O3   CH2  H3
CONECT      O3     2 C3   HO3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD4 HG31 HG32
CONECT      CD4    4 CG3  NE  HD41 HD42
CONECT      NE     3 CD4  CZ3  HNE
CONECT      CZ3    3 NE   NH1  NH2
CONECT      NH1    2 CZ3 HNH1
CONECT      NH2    3 CZ3 HN21 HN22
CONECT      CH2    4 C3  HH21 HH22 HH23
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    DFK             64
HETSYN     DFK D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE
HETNAM     DFK D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO
HETNAM   2 DFK }-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE
FORMUL      DFK    C21 H34 N6 O3

RESIDUE   DFL     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O4     2 C13  HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO4    1 O4
END   
HET    DFL             30
HETSYN     DFL 4'-HYDROXYFLAVANONE
HETNAM     DFL 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFL    C15 H12 O3

RESIDUE   DFM     57
CONECT      C1     4 C11  F66  F67  P68
CONECT      O6     2 P68  HO6
CONECT      O7     2 P68  HO7
CONECT      O9     1 P68
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    4 C67 H711 H712 H713
CONECT      F66    1 C1
CONECT      F67    1 C1
CONECT      P68    4 C1   O6   O7   O9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
END   
HET    DFM             57
HETSYN     DFM DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
HETNAM     DFM N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L
HETNAM   2 DFM -PHENYLALANINAMIDE
FORMUL      DFM    C21 H24 F2 N3 O6 P1

RESIDUE   DFN     50
CONECT      C28    4 N22 H281 H282 H283
CONECT      N22    3 C28  C48  C21
CONECT      C48    3 N22  C19  H48
CONECT      C21    3 N22  C24  C20
CONECT      C24    3 C21  C31  H24
CONECT      C31    3 C24  C29  H31
CONECT      C29    3 C31  F39  C23
CONECT      F39    1 C29
CONECT      C20    3 C21  C23  C19
CONECT      C23    3 C29  C20  H23
CONECT      C19    3 C48  C20  C01
CONECT      C01    3 C19  C02  C05
CONECT      C02    3 C01  C03  C08
CONECT      C03    3 C02  O06  N04
CONECT      O06    1 C03
CONECT      N04    3 C03  C05  H04
CONECT      C05    3 C01  N04  O07
CONECT      O07    1 C05
CONECT      C08    3 C02  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  N15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      N15    3 C10  C26  H15
CONECT      C26    4 N15  C34 H261 H262
CONECT      C34    4 C26  O41  C40  H34
CONECT      O41    2 C34  H41
CONECT      C40    4 C34  O45 H401 H402
CONECT      O45    2 C40  H45
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H48    1 C48
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H04    1 N04
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H34    1 C34
CONECT      H41    1 O41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H45    1 O45
END   
HET    DFN             50
HETNAM     DFN 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-
HETNAM   2 DFN METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
FORMUL      DFN    C22 H20 F1 N3 O4

RESIDUE   DFO     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH1  OH2  CM
CONECT      OH1    2 CH   HH1
CONECT      OH2    2 CH   HH2
CONECT      CM     4 CH   F1   F2   C
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    DFO             30
HETNAM     DFO 2,2-DIFLUORO-3-HYDROSTATINE
FORMUL      DFO    C8 H15 F2 N1 O4

RESIDUE   DFP     25
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C1'    4 C2'  C3'  O2P  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      P      4 O1P  O2P  O3P  HP1
CONECT      O1P    2 C1   P
CONECT      O2P    2 C1'  P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HP1    1 P
END   
HET    DFP             25
HETNAM     DFP DIISOPROPYL PHOSPHONATE
FORMUL      DFP    C6 H15 O3 P1

RESIDUE   DFQ     45
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C4   HN2
CONECT      C4     3 N2   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C17  H11
CONECT      C12    3 C8   N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 C10  N13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  O18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 C19  C22  C28
CONECT      C22    3 C21 CL23  C24
CONECT     CL23    1 C22
CONECT      C24    3 C22  F25  C26
CONECT      F25    1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C21  C27 CL29
CONECT     CL29    1 C28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    DFQ             45
HETSYN     DFQ (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]
HETSYN   2 DFQ -quinolin-3-yl}-n-methyl-acrylamide
HETNAM     DFQ (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]q
HETNAM   2 DFQ uinolin-3-yl}-N-methylprop-2-enamide
FORMUL      DFQ    C21 H17 Cl2 F1 N2 O2

RESIDUE   DFR     26
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   O1   O4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C1   O6   H61  H62
CONECT      C7     4 C3   H71  H72  H73
CONECT      O1     2 C1   C4
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    DFR             26
HETNAM     DFR 3-DEOXY-3-METHYL-D-FRUCTOSE
FORMUL      DFR    C7 H14 O5

RESIDUE   DFS     42
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   N3   N9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C1   C5   H2
CONECT      N7     3 C1   C8   H3
CONECT      C8     3 N7   N9   H4
CONECT      N9     2 C2   C8
CONECT      N10    3 C5   C11  H6
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  F20
CONECT      C15    3 C14  C16  N21
CONECT      C16    3 C15  C17  H7
CONECT      C17    3 C16  C18  H8
CONECT      C18    3 C12  C17  F19
CONECT      F19    1 C18
CONECT      F20    1 C14
CONECT      N21    3 C15  S22  H9
CONECT      S22    4 N21  C23  O26  O27
CONECT      C23    4 S22  C24  H10  H11
CONECT      C24    4 C23  C25  H12  H13
CONECT      C25    4 C24  H14  H15  H16
CONECT      O26    1 S22
CONECT      O27    1 S22
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 N7
CONECT      H4     1 C8
CONECT      H6     1 N10
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 N21
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C25
CONECT      H16    1 C25
END   
HET    DFS             42
HETNAM     DFS 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(prop
HETNAM   2 DFS ylsulfonyl)amino]benzamide
FORMUL      DFS    C16 H15 F2 N5 O3 S1

RESIDUE   DFT     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  C1   H1'
CONECT      C2     3 C3   F2   C1
CONECT      C4     3 C5   F4   C3
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 C5   C1   H6
CONECT      F4     1 C4
CONECT      C3     3 C2   C4   H3
CONECT      F2     1 C2
CONECT      C1     3 C1'  C2   C6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT      H3     1 C3
END   
HET    DFT             36
HETNAM     DFT 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-
HETNAM   2 DFT 5'MONOPHOSPHATE
FORMUL      DFT    C12 H15 F2 O6 P1

RESIDUE   DFU     23
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HN5    1 N5
END   
HET    DFU             23
HETSYN     DFU DEOXYFUCONOJIRIMYCIN
HETNAM     DFU (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL
FORMUL      DFU    C6 H13 N1 O3

RESIDUE   DFV     31
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C5   C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O4
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     1 C7
CONECT      O3     2 C1   HO3
CONECT      O4     2 C13  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFV             31
HETSYN     DFV 5-DEOXYFLAVANONE
HETNAM     DFV 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE
FORMUL      DFV    C15 H12 O4

RESIDUE   DFW     41
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    3 C8   O24  O3
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    1 C23
CONECT      O3     2 C23  H3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H3     1 O3
END   
HET    DFW             41
HETNAM     DFW N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
FORMUL      DFW    C20 H15 N3 O3

RESIDUE   DFX     18
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      F2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DFX             18
HETNAM     DFX 1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
FORMUL      DFX    C5 H9 F1 O3

RESIDUE   DFY     45
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   CAA
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      CAA    4 N9  HAA1 HAA2 HAA3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    DFY             45
HETNAM     DFY (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
FORMUL      DFY    C21 H19 N3 O2

RESIDUE   DFZ     43
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  N90  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N90
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N90    3 C10  C6   H90
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H90    1 N90
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
END   
HET    DFZ             43
HETNAM     DFZ 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      DFZ    C20 H18 N4 O1

RESIDUE    DG     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DG              37
HETNAM     DG  2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DG     C10 H14 N5 O7 P1

RESIDUE   DG0     43
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C4'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      O5     2 C1   C5
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5' O61' O62'
CONECT     O61'    2 C6' H61'
CONECT     O62'    1 C6'
CONECT      O5'    2 C1'  C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HO61    1 O61
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H61'    1O61'
END   
HET    DG0             43
HETSYN     DG0 DIGALACTURONIC ACID
HETNAM     DG0 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranur
HETNAM   2 DG0 onic acid
FORMUL      DG0    C12 H18 O13

RESIDUE   DG1     89
CONECT      CAT    3 CAR  CBN  HAT
CONECT      CAR    3 CAT  NAZ  HAR
CONECT      NAZ    2 CAR  CAS
CONECT      CAS    3 NAZ  CAU  HAS
CONECT      CAU    3 CAS  CBN  HAU
CONECT      CBN    3 CAT  CAU  CBK
CONECT      CBK    3 CBN  OAD  CBT
CONECT      OAD    1 CBK
CONECT      CBT    4 CBK  CBL  CAO  HBT
CONECT      CBL    3 CBT  CAQ  CBJ
CONECT      CAQ    3 CBL  NBZ  HAQ
CONECT      CBJ    3 CBL  OAC  NAA
CONECT      OAC    1 CBJ
CONECT      NAA    3 CBJ HAA1 HAA2
CONECT      CAO    3 CBT  CAP  HAO
CONECT      CAP    3 CAO  NBZ  HAP
CONECT      NBZ    3 CAQ  CAP  C1'
CONECT      C1'    4 NBZ  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAM  OAF  OBI
CONECT      OAM    2 PCC HOAM
CONECT      OAF    1 PCC
CONECT      OBI    2 PCC  PCD
CONECT      PCD    4 OBI  OAN  OAG  OBE
CONECT      OAN    2 PCD HOAN
CONECT      OAG    1 PCD
CONECT      OBE    2 PCD  CAY
CONECT      CAY    4 OBE  CBV HAY1 HAY2
CONECT      CBV    4 CAY  OBG  CBS  HBV
CONECT      OBG    2 CBV  CBY
CONECT      CBS    4 CBV  OAJ  CBW  HBS
CONECT      OAJ    2 CBS HOAJ
CONECT      CBW    4 CBS  OBH  CBY  HBW
CONECT      OBH    2 CBW  PCB
CONECT      PCB    4 OBH  OAK  OAL  OAE
CONECT      OAK    2 PCB HOAK
CONECT      OAL    2 PCB HOAL
CONECT      OAE    1 PCB
CONECT      CBY    4 OBG  CBW  N9   HBY
CONECT      N9     3 CBY  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT      HBT    1 CBT
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOAM    1 OAM
xxCONECT     HOAN    1 OAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT     HOAJ    1 OAJ
CONECT      HBW    1 CBW
xxCONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
CONECT      HBY    1 CBY
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    DG1             89
HETSYN     DG1 {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOY
HETSYN   2 DG1 LPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}ME
HETSYN   3 DG1 THYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY
HETSYN   4 DG1 -4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN
HETSYN   5 DG1  DIPHOSPHATE
HETNAM     DG1 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT
HETNAM   2 DG1 IDE
FORMUL      DG1    C27 H33 N8 O18 P3

RESIDUE   DG2     23
CONECT      C3     4 C4   O2   C7   H3
CONECT      C4     4 C3   O5   H41  H42
CONECT      O2     2 C3   P1
CONECT      O5     2 C4   P6
CONECT      O7     2 C7   H7
CONECT      O8     1 C7
CONECT      O9     2 P1   H9
CONECT      O10    2 P1   H10
CONECT      O11    1 P1
CONECT      P1     4 O2   O9   O10  O11
CONECT      C7     3 C3   O7   O8
CONECT      P6     4 O5   O15  O14  O13
CONECT      O15    1 P6
CONECT      O14    2 P6   H14
CONECT      O13    2 P6   H13
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 O7
CONECT      H9     1 O9
xxCONECT      H10    1 O10
xxCONECT      H14    1 O14
xxCONECT      H13    1 O13
END   
HET    DG2             23
HETNAM     DG2 2,3-DIPHOSPHOGLYCERIC ACID
FORMUL      DG2    C3 H8 O10 P2

RESIDUE   DG3     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DG3             46
HETNAM     DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DG3    C10 H16 N5 O12 P3

RESIDUE   DG6     30
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DG6             30
HETNAM     DG6 2-DEOXY-GLUCITOL-6-PHOSPHATE
FORMUL      DG6    C6 H15 O8 P1

RESIDUE   DG7     65
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBI  HAB HABA HABB
CONECT      CAC    4 CBI  HAC HACA HACB
CONECT      CAD    4 CBI  HAD HADA HADB
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  NAS  HAG
CONECT      CAH    3 CAF  CBB  HAH
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAI  CBD  HAK
CONECT      CAL    3 CAJ  CBD  HAL
CONECT      CAM    3 NAS  CBB  HAM
CONECT      CAN    3 SAY  CBC  HAN
CONECT      CAO    3 CBE  CBF  HAO
CONECT      CAP    4 CAQ  OAX  HAP HAPA
CONECT      CAQ    4 CAP  CBC  HAQ HAQA
CONECT      CAR    4 OAX  CBB  HAR HARA
CONECT      NAS    2 CAG  CAM
CONECT      NAT    2 CBC  CBG
CONECT      NAU    2 CBF  NBH
CONECT      NAV    3 CAZ  CBE HNAV
CONECT      NAW    3 CAZ  CBG HNAW
CONECT      OAX    2 CAP  CAR
CONECT      SAY    2 CAN  CBG
CONECT      CAZ    3 OAE  NAV  NAW
CONECT      CBA    3 CAA  CAI  CAJ
CONECT      CBB    3 CAH  CAM  CAR
CONECT      CBC    3 CAN  CAQ  NAT
CONECT      CBD    3 CAK  CAL  NBH
CONECT      CBE    3 CAO  NAV  NBH
CONECT      CBF    3 CAO  NAU  CBI
CONECT      CBG    3 NAT  NAW  SAY
CONECT      NBH    3 NAU  CBD  CBE
CONECT      CBI    4 CAB  CAC  CAD  CBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    DG7             65
HETSYN     DG7 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr
HETSYN   2 DG7 idin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
HETNAM     DG7 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 DG7 4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
FORMUL      DG7    C26 H30 N6 O2 S1

RESIDUE   DG8     63
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  C3'  O4'  H5
CONECT      C3'    4 C4'  C2'  O3'  H6
CONECT      C2'    4 C3'  C1'  H7   H8
CONECT      C1'    4 C2'  O4'  N9   H9
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   N24
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H11  H12
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N24    3 C8   C25  H13
CONECT      C25    3 N24  C30  C26
CONECT      C30    3 C25  C35  C31
CONECT      C35    3 C30  C34  C28
CONECT      C34    3 C35  C38  C33
CONECT      C38    3 C34  C37  C39
CONECT      C37    3 C38  C36  H14
CONECT      C36    3 C37  C28  H15
CONECT      C28    3 C35  C36  C27
CONECT      C27    3 C28  C26  H16
CONECT      C26    3 C25  C27  H17
CONECT      C39    3 C38  C40  H18
CONECT      C40    3 C39  C41  H19
CONECT      C41    3 C40  C33  H20
CONECT      C33    3 C34  C41  C32
CONECT      C32    3 C33  C31  H21
CONECT      C31    3 C30  C32  H22
CONECT      O3'    2 C3'  H23
CONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 C2'
CONECT      H8     1 C2'
CONECT      H9     1 C1'
CONECT      H10    1 N1
CONECT      H11    1 N2
CONECT      H12    1 N2
CONECT      H13    1 N24
CONECT      H14    1 C37
CONECT      H15    1 C36
CONECT      H16    1 C27
CONECT      H17    1 C26
CONECT      H18    1 C39
CONECT      H19    1 C40
CONECT      H20    1 C41
CONECT      H21    1 C32
CONECT      H22    1 C31
CONECT      H23    1 O3'
CONECT      O3P    2 P    H25
xxCONECT      H25    1 O3P
END   
HET    DG8             63
HETNAM     DG8 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen ph
HETNAM   2 DG8 osphate)
FORMUL      DG8    C26 H23 N6 O7 P1

RESIDUE   DG9     96
CONECT      C      4 C1   CA   S1P  H
CONECT      N      3 S    C3   HN
CONECT      S      4 N    C1   O2P  O3P
CONECT      C1     4 C    S    H1   H1A
CONECT      N1     2 C2   C6
CONECT      O1     2 C3'  HO1
CONECT      C2     3 N1   N3   H2
CONECT      N2     3 CA   HN2 HN2A
CONECT      O2     2 C2'  HO2
CONECT      C3     4 N    C4'  H3   H3A
CONECT      N3     2 C2   C4
CONECT      O3     1 P2A
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N2   CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      S1P    2 C    C2P
CONECT      C2'    4 O2   C1'  C3'  H2'
CONECT      P2A    3 O3   O4A  O6A
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      O2P    1 S
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      O3P    1 S
CONECT      C4'    4 C3   C3'  O4'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O4A    1 P2A
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      N8P    3 C7P  C9P HN8P
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      H      1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3'    1 C3'
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4'    1 C4'
CONECT     HN4P    1 N4P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    DG9             96
HETNAM     DG9 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dim
HETNAM   2 DG9 ethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alany
HETNAM   3 DG9 l}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-
HETNAM   4 DG9 5'-deoxyadenosine
FORMUL      DG9    C27 H46 N9 O11 P1 S2

RESIDUE   DGA    120
CONECT      CA1    3 CA2  OA1  OG1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 CA8  CAA HA91 HA92
CONECT      CAA    4 CA9  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      OA1    1 CA1
CONECT      CB1    3 CB2  OB1  OG2
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  CB4 HB31 HB32
CONECT      CB4    4 CB3  CB5 HB41 HB42
CONECT      CB5    4 CB4  CB6 HB51 HB52
CONECT      CB6    4 CB5  CB7 HB61 HB62
CONECT      CB7    4 CB6  CB8 HB71 HB72
CONECT      CB8    4 CB7  CB9 HB81 HB82
CONECT      CB9    4 CB8  CAB HB91 HB92
CONECT      CAB    4 CB9  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      OB1    1 CB1
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2  OXT HG31 HG32
CONECT      OXT    2 CG3  HXT
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB91    1 CB9
CONECT     HB92    1 CB9
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HXT    1 OXT
END   
HET    DGA            120
HETNAM     DGA DIACYL GLYCEROL
FORMUL      DGA    C39 H76 O5

RESIDUE   DGB     60
CONECT      CAK    3 CAF  CBA  HAK
CONECT      CAF    3 CAK  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAL  HAG
CONECT      CAL    3 CAG  CBA  HAL
CONECT      CBA    3 CAK  CAL  CAY
CONECT      CAY    3 CBA  OAB  NBC
CONECT      OAB    1 CAY
CONECT      NBC    3 CAY  CAU  CAT
CONECT      CAU    4 NBC  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CBB HAS1 HAS2
CONECT      CAT    4 NBC  CAR HAT1 HAT2
CONECT      CAR    4 CAT  CBB HAR1 HAR2
CONECT      CBB    4 CAS  CAR  CAQ  HBB
CONECT      CAQ    4 CBB  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAP HAN1 HAN2
CONECT      CAP    4 CAN  NAW HAP1 HAP2
CONECT      NAW    3 CAP  CAX  HAW
CONECT      CAX    3 NAW  OAA  CAC
CONECT      OAA    1 CAX
CONECT      CAC    4 CAX  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAZ HAD1 HAD2
CONECT      CAZ    3 CAD  CAJ  CAM
CONECT      CAJ    3 CAZ  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  NAV  HAI
CONECT      NAV    2 CAI  CAM
CONECT      CAM    3 CAZ  NAV  HAM
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBB    1 CBB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAW    1 NAW
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    DGB             60
HETSYN     DGB FK-866
HETNAM     DGB N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROP
HETNAM   2 DGB ANAMIDE
FORMUL      DGB    C24 H31 N3 O2

RESIDUE   DGC     20
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      O1     2 C1   HA
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      H6A    1 O6A
CONECT      HA     1 O1
END   
HET    DGC             20
HETNAM     DGC 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
FORMUL      DGC    C6 H8 O6

RESIDUE   DGD    162
CONECT      C1A    3 C2A  O1A  O1G
CONECT      C2A    4 C1A  C3A HA21 HA22
CONECT      C3A    4 C2A  C4A HA31 HA32
CONECT      C4A    4 C3A  C5A HA41 HA42
CONECT      C5A    4 C4A  C6A HA51 HA52
CONECT      C6A    4 C5A  C7A HA61 HA62
CONECT      C7A    4 C6A  C8A HA71 HA72
CONECT      C8A    4 C7A  C9A HA81 HA82
CONECT      C9A    4 C8A  CAA HA91 HA92
CONECT      CAA    4 C9A  CBA HAT1 HAT2
CONECT      CBA    4 CAA  CCA HAE1 HAE2
CONECT      CCA    4 CBA  CDA HAW1 HAW2
CONECT      CDA    4 CCA  CEA HAH1 HAH2
CONECT      CEA    4 CDA  CFA HAF1 HAF2
CONECT      CFA    4 CEA  CGA HAN1 HAN2
CONECT      CGA    4 CFA  CHA HAS1 HAS2
CONECT      CHA    4 CGA  CIA HAV1 HAV2
CONECT      CIA    4 CHA HAG1 HAG2 HAG3
CONECT      O1A    1 C1A
CONECT      C1B    3 C2B  O1B  O2G
CONECT      C2B    4 C1B  C3B HB21 HB22
CONECT      C3B    4 C2B  C4B HB31 HB32
CONECT      C4B    4 C3B  C5B HB41 HB42
CONECT      C5B    4 C4B  C6B HB51 HB52
CONECT      C6B    4 C5B  C7B HB61 HB62
CONECT      C7B    4 C6B  C8B HB71 HB72
CONECT      C8B    4 C7B  C9B HB81 HB82
CONECT      C9B    4 C8B  CAB HB91 HB92
CONECT      CAB    4 C9B  CBB HBT1 HBT2
CONECT      CBB    4 CAB  CCB HBE1 HBE2
CONECT      CCB    4 CBB  CDB HBW1 HBW2
CONECT      CDB    4 CCB  CEB HBH1 HBH2
CONECT      CEB    4 CDB  CFB HBF1 HBF2
CONECT      CFB    4 CEB  CGB HBN1 HBN2
CONECT      CGB    4 CFB  CHB HBS1 HBS2
CONECT      CHB    4 CGB  CIB HBV1 HBV2
CONECT      CIB    4 CHB HBG1 HBG2 HBG3
CONECT      O1B    1 C1B
CONECT      O1G    2 C1A  C1G
CONECT      C1G    4 O1G  C2G HG11 HG12
CONECT      C2G    4 C1G  O2G  C3G  HG2
CONECT      O2G    2 C1B  C2G
CONECT      C3G    4 C2G  O3G HG31 HG32
CONECT      O3G    2 C3G  C1D
CONECT      C1D    4 O3G  C2D  O6D  HD1
CONECT      C2D    4 C1D  O2D  C3D  HD2
CONECT      O2D    2 C2D HO2D
CONECT      C3D    4 C2D  O3D  C4D  HD3
CONECT      O3D    2 C3D HO3D
CONECT      C4D    4 C3D  O4D  C5D  HD4
CONECT      O4D    2 C4D HO4D
CONECT      C5D    4 C4D  C6D  O6D  HD5
CONECT      O5D    2 C6D  C1E
CONECT      C6D    4 C5D  O5D HD61 HD62
CONECT      O6D    2 C1D  C5D
CONECT      C1E    4 O5D  C2E  O6E  HE1
CONECT      C2E    4 C1E  O2E  C3E  HE2
CONECT      O2E    2 C2E HO2E
CONECT      C3E    4 C2E  O3E  C4E  HE3
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  HE4
CONECT      O4E    2 C4E HO4E
CONECT      C5E    4 C4E  O6E  C6E  HE5
CONECT      O6E    2 C1E  C5E
CONECT      C6E    4 C5E  O5E HE61 HE62
CONECT      O5E    2 C6E HO5E
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA31    1 C3A
CONECT     HA32    1 C3A
CONECT     HA41    1 C4A
CONECT     HA42    1 C4A
CONECT     HA51    1 C5A
CONECT     HA52    1 C5A
CONECT     HA61    1 C6A
CONECT     HA62    1 C6A
CONECT     HA71    1 C7A
CONECT     HA72    1 C7A
CONECT     HA81    1 C8A
CONECT     HA82    1 C8A
CONECT     HA91    1 C9A
CONECT     HA92    1 C9A
CONECT     HAT1    1 CAA
CONECT     HAT2    1 CAA
CONECT     HAE1    1 CBA
CONECT     HAE2    1 CBA
CONECT     HAW1    1 CCA
CONECT     HAW2    1 CCA
CONECT     HAH1    1 CDA
CONECT     HAH2    1 CDA
CONECT     HAF1    1 CEA
CONECT     HAF2    1 CEA
CONECT     HAN1    1 CFA
CONECT     HAN2    1 CFA
CONECT     HAS1    1 CGA
CONECT     HAS2    1 CGA
CONECT     HAV1    1 CHA
CONECT     HAV2    1 CHA
CONECT     HAG1    1 CIA
CONECT     HAG2    1 CIA
CONECT     HAG3    1 CIA
CONECT     HB21    1 C2B
CONECT     HB22    1 C2B
CONECT     HB31    1 C3B
CONECT     HB32    1 C3B
CONECT     HB41    1 C4B
CONECT     HB42    1 C4B
CONECT     HB51    1 C5B
CONECT     HB52    1 C5B
CONECT     HB61    1 C6B
CONECT     HB62    1 C6B
CONECT     HB71    1 C7B
CONECT     HB72    1 C7B
CONECT     HB81    1 C8B
CONECT     HB82    1 C8B
CONECT     HB91    1 C9B
CONECT     HB92    1 C9B
CONECT     HBT1    1 CAB
CONECT     HBT2    1 CAB
CONECT     HBE1    1 CBB
CONECT     HBE2    1 CBB
CONECT     HBW1    1 CCB
CONECT     HBW2    1 CCB
CONECT     HBH1    1 CDB
CONECT     HBH2    1 CDB
CONECT     HBF1    1 CEB
CONECT     HBF2    1 CEB
CONECT     HBN1    1 CFB
CONECT     HBN2    1 CFB
CONECT     HBS1    1 CGB
CONECT     HBS2    1 CGB
CONECT     HBV1    1 CHB
CONECT     HBV2    1 CHB
CONECT     HBG1    1 CIB
CONECT     HBG2    1 CIB
CONECT     HBG3    1 CIB
CONECT     HG11    1 C1G
CONECT     HG12    1 C1G
CONECT      HG2    1 C2G
CONECT     HG31    1 C3G
CONECT     HG32    1 C3G
CONECT      HD1    1 C1D
CONECT      HD2    1 C2D
CONECT     HO2D    1 O2D
CONECT      HD3    1 C3D
CONECT     HO3D    1 O3D
CONECT      HD4    1 C4D
CONECT     HO4D    1 O4D
CONECT      HD5    1 C5D
CONECT     HD61    1 C6D
CONECT     HD62    1 C6D
CONECT      HE1    1 C1E
CONECT      HE2    1 C2E
CONECT     HO2E    1 O2E
CONECT      HE3    1 C3E
CONECT     HO3E    1 O3E
CONECT      HE4    1 C4E
CONECT     HO4E    1 O4E
CONECT      HE5    1 C5E
CONECT     HE61    1 C6E
CONECT     HE62    1 C6E
CONECT     HO5E    1 O5E
END   
HET    DGD            162
HETNAM     DGD DIGALACTOSYL DIACYL GLYCEROL (DGDG)
FORMUL      DGD    C51 H96 O15

RESIDUE   DGG    125
CONECT      C16    4 C15 H161 H162 H163
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  HC91 HC92
CONECT      C8     4 C9   C7  HC81 HC82
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C4  HC51 HC52
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   O17
CONECT      O1     1 C1
CONECT      O17    2 C1   C17
CONECT      C17    4 O17  C19 H171 H172
CONECT      C19    4 C17  O19  C18 H191
CONECT      O19    2 C19  C21
CONECT      C21    3 O19  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C39 H291
CONECT      C30    4 C29  C39  C31 H301
CONECT      C39    4 C29  C30 H391 H392
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      C18    4 C19  OP2 H181 H182
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 C18  P
CONECT      OP3    1 P
CONECT      OP4    2 P    C40
CONECT      C40    4 OP4  C41 H401 H402
CONECT      C41    4 C40  O42  C43 H411
CONECT      O42    2 C41 H421
CONECT      C43    4 C41  O44 H431 H432
CONECT      O44    2 C43 H441
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT     HOP1    1 OP1
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H421    1 O42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 O44
END   
HET    DGG            125
HETNAM     DGG 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCT
HETNAM   2 DGG ANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
FORMUL      DGG    C39 H75 O10 P1

RESIDUE   DGH     21
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    C1   HB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   HD
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HE
CONECT      C5     3 C4   C6   HF
CONECT      C6     3 C1   C5   HC
CONECT      OXT    2 C    HG
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA     1 C2
CONECT      HD     1 C3
CONECT      HE     1 O4
CONECT      HF     1 C5
CONECT      HC     1 C6
CONECT      HG     1 OXT
END   
HET    DGH             21
HETNAM     DGH (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
FORMUL      DGH    C8 H9 N1 O3

RESIDUE   DGI     42
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    DGI             42
HETNAM     DGI 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
FORMUL      DGI    C10 H15 N5 O10 P2

RESIDUE   DGJ     24
CONECT      C1     4 C2   N5   H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C1   C5   HN5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    DGJ             24
HETSYN     DGJ 1-deoxygalactonojirimycin
HETNAM     DGJ (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
FORMUL      DGJ    C6 H13 N1 O4

RESIDUE   DGL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    DGL             19
HETNAM     DGL D-GLUTAMIC ACID
FORMUL      DGL    C5 H9 N1 O4

RESIDUE   DGM     22
CONECT      C1     3 C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DGM             22
HETNAM     DGM D-GLUCOPYRANOSYLIUM
FORMUL      DGM    C6 H11 O5 1+

RESIDUE   DGN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    DGN             20
HETNAM     DGN D-GLUTAMINE
FORMUL      DGN    C5 H10 N2 O3

RESIDUE   DGP     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    DGP             37
HETNAM     DGP 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      DGP    C10 H14 N5 O7 P1

RESIDUE   DGS     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O3   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   S
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O7     2 S    HO7
CONECT      O8     1 S
CONECT      O9     1 S
CONECT      S      4 O2   O7   O8   O9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    DGS             25
HETNAM     DGS 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE
FORMUL      DGS    C6 H10 O8 S1

RESIDUE   DGT     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG  HO1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H16
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
xxCONECT     HO1B    1 O1B
xxCONECT     HO1A    1 O1A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H16    1 N1
END   
HET    DGT             47
HETNAM     DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
FORMUL      DGT    C10 H16 N5 O13 P3

RESIDUE   DGU     23
CONECT      OAA    1 CAE
CONECT      OAB    2 CAF HOAB
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      CAE    3 OAA  CAF  HAE
CONECT      CAF    4 OAB  CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  OAK  HAG
CONECT      CAH    4 CAG  CAI  OAL  HAH
CONECT      CAI    4 OAC  CAH  CAJ  HAI
CONECT      CAJ    3 OAD  CAI  OAM
CONECT      OAK    2 CAG HOAK
CONECT      OAL    2 CAH HOAL
CONECT      OAM    1 CAJ
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
END   
HET    DGU             23
HETSYN     DGU D-Galacturonate
HETNAM     DGU D-galacturonic acid
FORMUL      DGU    C6 H10 O7

RESIDUE   DGX    119
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C1X
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  O14  C15
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C1X    4 O3   C2X  O5X  H1X
CONECT      C1Y    4 C2Y  O4X  O5Y  H1Y
CONECT      C1Z    4 C2Z  O4Y  O5Z  H1Z
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20  O21  H21 H21A
CONECT      O21    2 C21  C23
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 O21  C22  O23
CONECT      O23    1 C23
CONECT      C2X    4 C1X  C3X  H2X H2XA
CONECT      C2Y    4 C1Y  C3Y  H2Y H2YA
CONECT      C2Z    4 C1Z  C3Z  H2Z H2ZA
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      C3Y    4 C2Y  O3Y  C4Y  H3Y
CONECT      O3Y    2 C3Y HO3Y
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z HO3Z
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1Y  C4X
CONECT      C4Y    4 C3Y  O4Y  C5Y  H4Y
CONECT      O4Y    2 C1Z  C4Y
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z HO4Z
CONECT      C5X    4 C4X  O5X  C6X  H5X
CONECT      O5X    2 C1X  C5X
CONECT      C5Y    4 C4Y  O5Y  C6Y  H5Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C5Z    4 C4Z  O5Z  C6Z  H5Z
CONECT      O5Z    2 C1Z  C5Z
CONECT      C6X    4 C5X  H6X H6XA H6XB
CONECT      C6Y    4 C5Y  H6Y H6YA H6YB
CONECT      C6Z    4 C5Z  H6Z H6ZA H6ZB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
CONECT      H1Z    1 C1Z
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H2X    1 C2X
CONECT     H2XA    1 C2X
CONECT      H2Y    1 C2Y
CONECT     H2YA    1 C2Y
CONECT      H2Z    1 C2Z
CONECT     H2ZA    1 C2Z
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
CONECT      H3Y    1 C3Y
CONECT     HO3Y    1 O3Y
CONECT      H3Z    1 C3Z
CONECT     HO3Z    1 O3Z
CONECT      H4X    1 C4X
CONECT      H4Y    1 C4Y
CONECT      H4Z    1 C4Z
CONECT     HO4Z    1 O4Z
CONECT      H5X    1 C5X
CONECT      H5Y    1 C5Y
CONECT      H5Z    1 C5Z
CONECT      H6X    1 C6X
CONECT     H6XA    1 C6X
CONECT     H6XB    1 C6X
CONECT      H6Y    1 C6Y
CONECT     H6YA    1 C6Y
CONECT     H6YB    1 C6Y
CONECT      H6Z    1 C6Z
CONECT     H6ZA    1 C6Z
CONECT     H6ZB    1 C6Z
END   
HET    DGX            119
HETNAM     DGX DIGOXIN
FORMUL      DGX    C41 H64 O14

RESIDUE   DGY     13
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   H3
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   H4
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 O4
END   
HET    DGY             13
HETNAM     DGY (2R)-2,3-DIHYDROXYPROPANOIC ACID
FORMUL      DGY    C3 H6 O4

RESIDUE   DGZ    141
CONECT      C1     2 C2   H1
CONECT      N1     3 C6   C7   HN1
CONECT      O1     1 C6
CONECT      C2     2 C1   C3
CONECT      N2     3 C11  C12  HN2
CONECT      O2     1 C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C13  C28  HN3
CONECT      O3     1 C19
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C33  C34  HN4
CONECT      O4     1 C28
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C35  C47  HN5
CONECT      O5     2 C29  C30
CONECT      C6     3 N1   O1   C5
CONECT      N6     3 C49  HN6 HN6A
CONECT      O6     2 C31  C32
CONECT      C7     4 N1   C8   H7   H7A
CONECT      N7     3 C57  HN7 HN7A
CONECT      O7     1 C34
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     1 C47
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C48  HO9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    1 C57
CONECT      C11    4 N2   C10  C57  H11
CONECT      C12    3 N2   O2   C13
CONECT      C13    4 N3   C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  C27
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 O3   C18  C20
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C18  C27  H26
CONECT      C27    3 C15  C26  H27
CONECT      C28    3 N3   O4   C29
CONECT      C29    4 O5   C28  H29 H29A
CONECT      C30    4 O5   C31  H30 H30A
CONECT      C31    4 O6   C30  H31 H31A
CONECT      C32    4 O6   C33  H32 H32A
CONECT      C33    4 N4   C32  H33 H33A
CONECT      C34    3 N4   O7   C35
CONECT      C35    4 N5   C34  C36  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C46
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  C46
CONECT      C46    3 C37  C45  H46
CONECT      C47    3 N5   O8   C48
CONECT      C48    4 O9   C47  C49  H48
CONECT      C49    4 N6   C48  C50  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    3 C50  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      C57    3 N7   O10  C11
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
END   
HET    DGZ            141
HETNAM     DGZ N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-c
HETNAM   2 DGZ arbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-
HETNAM   3 DGZ tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentaco
HETNAM   4 DGZ san-25-yl)hex-5-ynamide
FORMUL      DGZ    C57 H67 N7 O10

RESIDUE   DH1     47
CONECT      C16    4 O1  H161 H162 H163
CONECT      O1     2 C16  C2'
CONECT      C2'    3 O1   C3'  C1'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C52
CONECT      C52    4 O5'  C1  H521 H522
CONECT      C1     4 C52  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     2 C8   HO9
CONECT      O10    1 C8
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C1'    3 C2'  C6'  C51
CONECT      C51    4 C1'  C5  H511 H512
CONECT      C5     3 C51  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N4
CONECT      N4     3 C4  HN41 HN42
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT      H6'    1 C6'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DH1             47
HETNAM     DH1 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PY
HETNAM   2 DH1 RIMIDINE
FORMUL      DH1    C17 H22 N4 O4

RESIDUE   DH2     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   HB
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  HD
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   HC
CONECT      O30    2 C2   HA
CONECT      H1     1 C1
CONECT      HB     1 C5
CONECT      HD     1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      HC     1 O29
CONECT      HA     1 O30
END   
HET    DH2             34
HETSYN     DH2 (2S,3S)-TRANS-DIHYDROQUERCETIN
HETNAM     DH2 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DH2 HYDRO-4H-CHROMEN-4-ONE
FORMUL      DH2    C15 H12 O7

RESIDUE   DH3     49
CONECT      N4     3 C4  HN41 HN42
CONECT      C4     3 N4   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C51
CONECT      C51    4 C5   C1' H511 H512
CONECT      C1'    3 C51  C6'  C2'
CONECT      C6'    3 C1'  C52  H6'
CONECT      C52    3 C6'  C53  C4'
CONECT      C53    2 C52  C54
CONECT      C54    2 C53  C1
CONECT      C1     4 C54  C3   H11  H12
CONECT      C3     4 C1   C7   H31  H32
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     3 C7   O10  O9
CONECT      O10    1 C8
CONECT      O9     2 C8   HO9
CONECT      C4'    3 C52  O5   C3'
CONECT      O5     2 C4'  C5'
CONECT      C5'    4 O5  H5'1 H5'2 H5'3
CONECT      C3'    3 C4'  O4   C2'
CONECT      O4     2 C3'  C4B
CONECT      C4B    4 O4  H4'1 H4'2 H4'3
CONECT      C2'    3 C1'  C3'  H2'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H6'    1 C6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H4'1    1 C4B
CONECT     H4'2    1 C4B
CONECT     H4'3    1 C4B
CONECT      H2'    1 C2'
END   
HET    DH3             49
HETNAM     DH3 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNY
HETNAM   2 DH3 L)]BENZYL PYRIMIDINE
FORMUL      DH3    C19 H22 N4 O4

RESIDUE   DH4     47
CONECT      C      3 O    CA   H1
CONECT      N      2 CA   CAC
CONECT      O      1 C
CONECT      CA     4 C    N    H2   C6
CONECT      CAC    3 N    NAL  H4
CONECT      CAE    4 CAF  CAG  H5   H6
CONECT      CAF    4 CAE  CAH  H7   H8
CONECT      CAG    4 CAE  CAI  H9   H10
CONECT      CAH    4 CAF  CAJ  H11  H12
CONECT      CAI    4 CAG  NAL  H13  H14
CONECT      CAJ    4 CAH  NAL  H15  H16
CONECT      NAL    3 CAC  CAI  CAJ
CONECT      H1     1 C
CONECT      H2     1 CA
CONECT      H4     1 CAC
CONECT      H5     1 CAE
CONECT      H6     1 CAE
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAG
CONECT      H11    1 CAH
CONECT      H12    1 CAH
CONECT      H13    1 CAI
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      N1     3 C3   C6   H3
CONECT      C3     4 N1   C4   H18  C5
CONECT      C4     4 C3   S1   C1   C2
CONECT      S1     2 C4   C6
CONECT      C6     4 CA   N1   S1   H24
CONECT      H3     1 N1
CONECT      H18    1 C3
CONECT      H24    1 C6
CONECT      C1     4 C4   H17  H20  H21
CONECT      C2     4 C4   H22  H23  H25
CONECT      H17    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H25    1 C2
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   H26
CONECT      O2     1 C5
CONECT      H26    1 O1
END   
HET    DH4             47
HETSYN     DH4 Mecillinam, bound form
HETNAM     DH4 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethy
HETNAM   2 DH4 l]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      DH4    C15 H25 N3 O3 S1

RESIDUE   DH7     76
CONECT      C1     4 C24  H1   H2   H3
CONECT      C2     4 C24  H4   H5   H6
CONECT      C3     4 C25  H7   H8   H9
CONECT      C4     4 C26  H10  H11  H12
CONECT      C5     4 C27  H13  H14  H15
CONECT      C6     4 C28  H16  H17  H18
CONECT      C7     4 C29  H19  H20  H21
CONECT      C8     3 C9   C10  H22
CONECT      C9     3 C8   C11  H23
CONECT      C10    2 C8   C26
CONECT      C11    2 C9   C27
CONECT      C12    3 C16  C24  H24
CONECT      C13    3 C17  C25  H25
CONECT      C14    3 C18  C28  H26
CONECT      C15    3 C19  C29  H27
CONECT      C16    4 C12  C22  H28  H29
CONECT      C17    4 C13  C23  H30  H31
CONECT      C18    4 C14  C20  H32  H33
CONECT      C19    4 C15  C21  H34  H35
CONECT      C20    4 C18  C26  H36  H37
CONECT      C21    4 C19  C27  H38  H39
CONECT      C22    4 C16  C28  H40  H41
CONECT      C23    4 C17  C29  H42  H43
CONECT      C24    3 C1   C2   C12
CONECT      C25    3 C3   C13  C30
CONECT      C26    3 C4   C10  C20
CONECT      C27    3 C5   C11  C21
CONECT      C28    3 C6   C14  C22
CONECT      C29    3 C7   C15  C23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      C30    4 C25  H44  H45  H46
CONECT      H44    1 C30
CONECT      H45    1 C30
CONECT      H46    1 C30
END   
HET    DH7             76
HETSYN     DH7 dehydrosqualene
HETNAM     DH7 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,
HETNAM   2 DH7 6,10,11,13,14,18,22-octaene
FORMUL      DH7    C30 H46

RESIDUE   DH8     71
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBG
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      OAC    1 CAT
CONECT      CAH    3 CAA  CAU  HAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAN    4 CBC  CBD  HAN HANA
CONECT      CAO    4 CBF  CBK  HAO HAOA
CONECT      NAP    3 CAV  CAW HNAP
CONECT      OAQ    2 CAT  CBH
CONECT      CAT    3 CAB  OAC  OAQ
CONECT      CAU    3 CAH  CBC  CBG
CONECT      CAV    4 NAP  CBD  CBK  HAV
CONECT      CAW    3 CAK  NAP  CAX
CONECT      CAX    3 CAL  CAW  CBK
CONECT      CBC    4 CAN  CAU  CBI  HBC
CONECT      CBD    4 CAN  CAV  NBJ  HBD
CONECT      CBF    4 CAO  CBI  NBJ  HBF
CONECT      CBG    4 O1   CAU  NBJ  HBG
CONECT      CBH    4 OAQ  CBI  CBK  HBH
CONECT      CBI    4 CBC  CBF  CBH  HBI
CONECT      NBJ    3 CBD  CBF  CBG
CONECT      CBK    4 CAO  CAV  CAX  CBH
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAV    1 CAV
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
END   
HET    DH8             71
HETNAM     DH8 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyrano
HETNAM   2 DH8 syloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
FORMUL      DH8    C27 H34 N2 O8

RESIDUE   DH9     91
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C2' H171 H172
CONECT      C2'    4 C17  C1'  C3'  H2'
CONECT      C1'    3 C2'  O1'  O2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  O4'  C6'  H5'
CONECT      O4'    2 C5'  C23
CONECT      C23    3 O4'  O5'  C24
CONECT      O5'    1 C23
CONECT      C24    4 C23  C26  N1'  H24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      N1'    3 C24  C25 HN1'
CONECT      C25    3 N1'  O6'  H25
CONECT      O6'    1 C25
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9'  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5'    1 C5'
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN1'    1 N1'
CONECT      H25    1 C25
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DH9             91
HETNAM     DH9 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXY
HETNAM   2 DH9 HEXADECANOIC ACID
FORMUL      DH9    C29 H55 N1 O6

RESIDUE   DHA     11
CONECT      N      3 CA   H    H2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
END   
HET    DHA             11
HETSYN     DHA 2,3-DIDEHYDROALANINE
HETNAM     DHA 2-AMINO-ACRYLIC ACID
FORMUL      DHA    C3 H5 N1 O2

RESIDUE   DHB     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    DHB             17
HETNAM     DHB 3,4-DIHYDROXYBENZOIC ACID
FORMUL      DHB    C7 H6 O4

RESIDUE   DHC     21
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C1'  HC3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4'  H4'
CONECT      O3'    2 C3'  H3'
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H4'    1 O4'
CONECT      H3'    1 O3'
CONECT      HO2    1 O2
END   
HET    DHC             21
HETSYN     DHC 3,4-DIHYDROXYCINNAMIC ACID
HETNAM     DHC CAFFEIC ACID
FORMUL      DHC    C9 H8 O4

RESIDUE   DHD     15
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   O51  O52
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      O51    2 C5   HO5
CONECT      O52    1 C5
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O12
CONECT      HO5    1 O51
END   
HET    DHD             15
HETNAM     DHD 2,4-DIOXO-PENTANEDIOIC ACID
FORMUL      DHD    C5 H4 O6

RESIDUE   DHE     81
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  OMB  C3B
CONECT      OMB    1 C2B
CONECT      C3B    4 C2B  CGB  CAB  C4B
CONECT      CGB    4 C3B HGB1 HGB2 HGB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    3 CAB  O1B  O2B
CONECT      O1B    1 CBB
CONECT      O2B    2 CBB  H2B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  OMC  C3C
CONECT      OMC    1 C2C
CONECT      C3C    4 C2C  CGC  CAC  C4C
CONECT      CGC    4 C3C HGC1 HGC2 HGC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    3 CAC  O1C  O2C
CONECT      O1C    1 CBC
CONECT      O2C    2 CBC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HGB1    1 CGB
CONECT     HGB2    1 CGB
CONECT     HGB3    1 CGB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      H2B    1 O2B
CONECT     HGC1    1 CGC
CONECT     HGC2    1 CGC
CONECT     HGC3    1 CGC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      H2C    1 O2C
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    DHE             81
HETNAM     DHE HEME D
FORMUL      DHE    C34 H32 Fe1 N4 O10

RESIDUE   DHF     53
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DHF             53
HETNAM     DHF DIHYDROFOLIC ACID
FORMUL      DHF    C19 H21 N7 O6

RESIDUE   DHG     70
CONECT      C1     3 C2   O1   N
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      O1     1 C1
CONECT      N      3 C1   CH2  HN
CONECT      CH1    4 CH2  O3P HH11 HH12
CONECT      CH2    4 N    CH1  CH3  HH2
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    4 CH3  CH5 HH41 HH42
CONECT      CH5    4 CH4  CH6 HH51 HH52
CONECT      CH6    4 CH5 HH61 HH62 HH63
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 CH1  P
CONECT      P      4 O1P  O2P  O3P  OG1
CONECT      OG1    2 P    CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2 HG21 HG22
CONECT      OG2    2 CG2 HOG2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN     1 N
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT      HH2    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH41    1 CH4
CONECT     HH42    1 CH4
CONECT     HH51    1 CH5
CONECT     HH52    1 CH5
CONECT     HH61    1 CH6
CONECT     HH62    1 CH6
CONECT     HH63    1 CH6
xxCONECT     HOP2    1 O2P
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HOG2    1 OG2
END   
HET    DHG             70
HETNAM     DHG PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ES
HETNAM   2 DHG TER
FORMUL      DHG    C20 H42 N1 O6 P1

RESIDUE   DHH     27
CONECT      NP1    3 C02 HP11 HP12
CONECT      C02    4 NP1  C03  C06  H02
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H04
CONECT      O05    1 C03
CONECT      C06    4 C02  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  O1   O2   H10
CONECT      O1     2 C10  HO1
CONECT      O2     2 C10  HO2
CONECT     HP11    1 NP1
CONECT     HP12    1 NP1
CONECT      H02    1 C02
CONECT      H04    1 O04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DHH             27
HETNAM     DHH (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID
FORMUL      DHH    C7 H15 N1 O4

RESIDUE   DHI     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    DHI             21
HETNAM     DHI D-HISTIDINE
FORMUL      DHI    C6 H10 N3 O2 1+

RESIDUE   DHJ     26
CONECT      O2     1 C3
CONECT      C3     3 O2   O4   C1
CONECT      O4     2 C3   HO4
CONECT      C1     4 C3   C7   H2   H1
CONECT      C7     4 C1   P1   H3   H7
CONECT      P1     4 C7   O6   O7   C6
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      C6     4 P1   C5   H61  H62
CONECT      C5     3 C6   O5   C4
CONECT      O5     1 C5
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   HO3
CONECT      HO4    1 O4
CONECT      H2     1 C1
CONECT      H3     1 C7
xxCONECT      HO7    1 O7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H7     1 C7
END   
HET    DHJ             26
HETSYN     DHJ 4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
HETNAM     DHJ 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC AC
HETNAM   2 DHJ ID
FORMUL      DHJ    C7 H11 O7 P1

RESIDUE   DHK     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   C6   O5   H5
CONECT      C1     4 C2   C6   C    H1
CONECT      C6     4 C5   C1  H6C1 H6C2
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HC
CONECT      O5     2 C5   HB
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HC     1 O2
CONECT      HB     1 O5
END   
HET    DHK             22
HETNAM     DHK 3-DEHYDROSHIKIMATE
FORMUL      DHK    C7 H10 O5

RESIDUE   DHL     11
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HS     1 SG
END   
HET    DHL             11
HETSYN     DHL 2,3-DESHYDROLANTHIONINE
HETNAM     DHL 2-AMINO-ETHANETHIOL
FORMUL      DHL    C2 H7 N1 S1

RESIDUE   DHM     31
CONECT      C7     3 C6   H72  H71
CONECT      C6     3 C7   C5   H61
CONECT      C5     4 C6   C4   C10  H5
CONECT      C4     4 C5   C3   H42  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     4 C2   C8   C9   O1
CONECT      C8     4 C1   H83  H82  H81
CONECT      C9     4 C1   H93  H92  H91
CONECT      C10    4 C5  H103 H102 H101
CONECT      O1     2 C1   H1
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H61    1 C6
CONECT      H5     1 C5
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H1     1 O1
END   
HET    DHM             31
HETNAM     DHM 2,6-DIMETHYL-7-OCTEN-2-OL
FORMUL      DHM    C10 H20 O1

RESIDUE   DHN     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   OG   HD1  HD2
CONECT      OG     2 CD   HOG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HOG    1 OG
CONECT      HXT    1 OXT
END   
HET    DHN             20
HETNAM     DHN 5-HYDROXY NORVALINE
FORMUL      DHN    C5 H11 N1 O3

RESIDUE   DHO     68
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   HC7  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24  H26
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HC7    1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 O26
END   
HET    DHO             68
HETNAM     DHO DEOXYCHOLIC ACID
FORMUL      DHO    C24 H40 O4

RESIDUE   DHP     41
CONECT      N1     3 C2   C3   HN1
CONECT      C1     3 O3   C2   C4
CONECT      O3     2 C1   HO3
CONECT      C2     3 N1   C1   O2
CONECT      O2     1 C2
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     3 C1   C3   C5
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DHP             41
HETNAM     DHP 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE
FORMUL      DHP    C14 H23 N1 O3

RESIDUE   DHQ     23
CONECT      C1     3 O    N2   C8A
CONECT      O      1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C4A  H41  H42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C5   H91  H92  H93
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DHQ             23
HETNAM     DHQ 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
FORMUL      DHQ    C10 H11 N1 O1

RESIDUE   DHR     18
CONECT      N2     1 C2
CONECT      C2     2 N2   C1
CONECT      C3     3 C4   C8   C1
CONECT      C4     3 C3   C5   H4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   H6
CONECT      C1     4 C2   C3   O1   H1
CONECT      O1     2 C1   HO1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    DHR             18
HETNAM     DHR (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
FORMUL      DHR    C8 H7 N1 O2

RESIDUE   DHS     22
CONECT      N      3 C3   HN1  HN2
CONECT      C1     3 C6   C7   C2
CONECT      C3     4 N    C4   C2   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     1 C7
CONECT      O5     1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    DHS             22
HETNAM     DHS 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
FORMUL      DHS    C7 H10 N1 O4 1-

RESIDUE   DHT     51
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    DHT             51
HETNAM     DHT 5-ALPHA-DIHYDROTESTOSTERONE
FORMUL      DHT    C19 H30 O2

RESIDUE   DHU     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    DHU             36
HETNAM     DHU 5,6-DIHYDROURIDINE-5'-PHOSPHATE
FORMUL      DHU    C9 H15 N2 O9 P1

RESIDUE   DHV     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  OG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG3    2 CB  HOG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOG3    1 OG3
CONECT      HXT    1 OXT
END   
HET    DHV             20
HETSYN     DHV D-beta-hydroxyvaline
HETNAM     DHV 3-hydroxy-D-valine
FORMUL      DHV    C5 H11 N1 O3

RESIDUE   DHY     20
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DHY             20
HETNAM     DHY 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      DHY    C8 H8 O4

RESIDUE   DHZ     30
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    DHZ             30
HETNAM     DHZ 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
FORMUL      DHZ    C9 H14 N2 O5

RESIDUE    DI     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    DI              35
HETNAM     DI  2'-DEOXYINOSINE-5'-MONOPHOSPHATE
FORMUL      DI     C10 H13 N4 O7 P1

RESIDUE   DI1     71
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04  C08
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  C09
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 N03  C07 H081 H082
CONECT      C09    4 N06  C10 H091 H092
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    4 C15  F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      C20    3 C13  N21  O40
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    3 C25  C28  O29
CONECT      C28    3 C22  C27  H28
CONECT      O29    2 C27  C30
CONECT      C30    3 O29  C31  C39
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 C33  C35  C39
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    3 C35  N37  O38
CONECT      N37    3 C33  C36  H37
CONECT      O38    1 C36
CONECT      C39    3 C30  C34  H39
CONECT      O40    1 C20
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 C31
CONECT      H39    1 C39
CONECT      H32    1 C32
CONECT      H37    1 N37
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    DI1             71
HETNAM     DI1 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo
HETNAM   2 DI1 -2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluorometh
HETNAM   3 DI1 yl)benzamide
FORMUL      DI1    C30 H31 F3 N4 O3

RESIDUE   DI2     64
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      C6     4 C7   C8   N2   H6
CONECT      C7     3 C6   N    O2
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      C11    3 C13  N2   O3
CONECT      C12    4 C13  C20 H121 H122
CONECT      C13    4 C11  C12  N3   H13
CONECT      C14    3 C15  N3   O4
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C12  C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      N      3 C    C7   HN
CONECT      N1     3 C5  HN11 HN12
CONECT      N2     3 C6   C10  C11
CONECT      N3     3 C13  C14  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C7
CONECT      O3     1 C11
CONECT      O4     1 C14
CONECT      H      1 C
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI2             64
HETNAM     DI2 AC-(D)PHE-PRO-BOROLYS-OH
FORMUL      DI2    C21 H33 B1 N4 O5

RESIDUE   DI3     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   N1   N2
CONECT      C7     4 C8   C9   N3   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N3  H111 H112
CONECT      C12    3 C14  N3   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N4   H14
CONECT      C15    3 C16  N4   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     2 C6   HN1
CONECT      N2     3 C6  HN21 HN22
CONECT      N3     3 C7   C11  C12
CONECT      N4     3 C14  C15  HN4
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI3             67
HETNAM     DI3 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
FORMUL      DI3    C22 H34 B1 N5 O5

RESIDUE   DI4     67
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C9   N2   H7
CONECT      C8     3 C7   N    O2
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N2  H111 H112
CONECT      C12    3 C14  N2   O3
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N3   H14
CONECT      C15    3 C16  N3   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    C8   HN
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C7   C11  C12
CONECT      N3     3 C14  C15  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C8
CONECT      O3     1 C12
CONECT      O4     1 C15
CONECT      H      1 C
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI4             67
HETNAM     DI4 AC-(D)PHE-PRO-BOROHOMOLYS-OH
FORMUL      DI4    C22 H35 B1 N4 O5

RESIDUE   DI5     61
CONECT      B1     3 C    O    O1
CONECT      C      4 B1   C2   N    H
CONECT      C2     4 C    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N1   H41  H42
CONECT      C6     3 C5   N    O2
CONECT      C5     4 C6   C7   N2   H5
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      C10    3 C12  N2   O3
CONECT      C11    4 C12  C19 H111 H112
CONECT      C12    4 C10  C11  N3   H12
CONECT      C13    3 C14  N3   O4
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C11  C18  C20
CONECT      C20    3 C15  C19  H20
CONECT      N      3 C    C6   HN
CONECT      N1     3 C4  HN11 HN12
CONECT      N2     3 C5   C9   C10
CONECT      N3     3 C12  C13  HN3
CONECT      O      2 B1   HO
CONECT      O1     2 B1   HO1
CONECT      O2     1 C6
CONECT      O3     1 C10
CONECT      O4     1 C13
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN3    1 N3
CONECT      HO     1 O
CONECT      HO1    1 O1
END   
HET    DI5             61
HETNAM     DI5 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
FORMUL      DI5    C20 H31 B1 N4 O5

RESIDUE   DI6     20
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   N4   C6   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O5
CONECT      O5     1 C5
CONECT      C6     4 C3   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HO10    1 O10
END   
HET    DI6             20
HETNAM     DI6 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID
FORMUL      DI6    C6 H8 N2 O4

RESIDUE   DI9     35
CONECT      CAB    4 CAJ  CAC HAB1 HAB2
CONECT      CAJ    4 CAB  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAC HAL1 HAL2
CONECT      CAC    4 CAB  CAL  OAD  HAC
CONECT      OAD    2 CAC  PAE
CONECT      PAE    4 OAD  NAM  OAA  OAF
CONECT      NAM    3 PAE HAM1 HAM2
CONECT      OAA    1 PAE
CONECT      OAF    2 PAE  CAG
CONECT      CAG    4 OAF  CAH  CAN  HAG
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAO HAI1 HAI2
CONECT      CAO    4 CAI  CAN HAO1 HAO2
CONECT      CAN    4 CAG  CAO HAN1 HAN2
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAC    1 CAC
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT      HAG    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
END   
HET    DI9             35
HETNAM     DI9 DICYCLOPENTYL PHOSPHORAMIDATE
FORMUL      DI9    C10 H20 N1 O3 P1

RESIDUE   DIA     30
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N8  HC81 HC82
CONECT      N8     3 C8  HN81 HN82
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIA             30
HETSYN     DIA 1,8-DIAMINOOCTANE; OCTAMETHYLENEDIAMINE; 1,8-OCTANEDIAM
HETSYN   2 DIA INE
HETNAM     DIA OCTANE 1,8-DIAMINE
FORMUL      DIA    C8 H20 N2

RESIDUE   DIB     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE1  CE2
CONECT      CE1    4 ND  HE11 HE12 HE13
CONECT      CE2    4 ND  HE21 HE22 HE23
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
END   
HET    DIB             21
HETNAM     DIB 3-AMINO-(DIMETHYLPROPYLAMINE)
FORMUL      DIB    C5 H14 N2

RESIDUE   DIC     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O7   O1
CONECT      O7     1 C7
CONECT      C8     3 C3   C9   CL1
CONECT      C9     3 C8   O1   CL2
CONECT      O1     2 C7   C9
CONECT      CL1    1 C8
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DIC             17
HETNAM     DIC 3,4-DICHLOROISOCOUMARIN
FORMUL      DIC    C9 H4 Cl2 O2

RESIDUE   DID     52
CONECT      C4     3 C5   C3   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 C4   N1   N2
CONECT      N1     3 C9  HN11 HN12
CONECT      N2     2 C9   HN2
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C10  H81  H82
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C8' H111 H112
CONECT      C8'    4 C11  C7' H8'1 H8'2
CONECT      C7'    4 C8'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C1'
CONECT      C1'    3 O1'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  C9'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C9'    3 C4'  N1'  N2'
CONECT      N1'    3 C9' H1'1 H1'2
CONECT      N2'    2 C9'  H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H1     1 N2'
END   
HET    DID             52
HETNAM     DID 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
FORMUL      DID    C20 H26 N4 O2

RESIDUE   DIE     25
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C9     4 C10  C6   H9   H9A
CONECT      C6     3 C9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C1     3 C6   C2   O1
CONECT      O1     2 C1   HO1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HO1    1 O1
END   
HET    DIE             25
HETNAM     DIE 2,6-diethylphenol
FORMUL      DIE    C10 H14 O1

RESIDUE   DIF     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3   C8   HN1
CONECT      C7     3 C8   C12  C13
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C7   C14 H131 H132
CONECT      C14    3 C13  O1   O2
CONECT      O1     2 C14  HO1
CONECT      O2     1 C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO1    1 O1
END   
HET    DIF             30
HETSYN     DIF DICLOFENAC
HETNAM     DIF 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID
FORMUL      DIF    C14 H11 Cl2 N1 O2

RESIDUE   DIG     24
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   N5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C2   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DIG             24
HETNAM     DIG 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
FORMUL      DIG    C6 H13 N1 O4

RESIDUE   DIH     38
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    4 C4'  N1' H6'1 H6'2
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C6'  C2'  C10  H1'
CONECT      C10    4 N1'  C9  H101 H102
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     4 N7   C6   C4   H5
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     4 C9   C5   N3   H4
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
END   
HET    DIH             38
HETSYN     DIH 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-H,
HETSYN   2 DIH  (3R,4R)-N-[9-DEAZAHYPOXANTHIN-9-YL)METHYL]-4-HYDROXYME
HETSYN   3 DIH THYL-PYRROLIDIN-3-OL
HETNAM     DIH 3-HYDROXY-4-HYDROXYMETHYL-1-(4-OXO-4,4A,5,7A-TETRAHYDRO
HETNAM   2 DIH -3H-PYRROLO[3,2-D]PYRIMIDIN-7-YLMETHYL)-PYRROLIDINIUM
FORMUL      DIH    C12 H19 N4 O3 1+

RESIDUE   DII     28
CONECT      P1     4 O1   O2   O3   C7
CONECT      O1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      O3     2 P1   C4
CONECT      C4     4 O3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 P1   H71  H72  H73
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    DII             28
HETNAM     DII METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
FORMUL      DII    C7 H17 O3 P1

RESIDUE   DIK     46
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C9   C11  N1
CONECT      N1     3 C12  C13  HN1
CONECT      C13    3 N1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O3   O4
CONECT      O3     1 C17
CONECT      O4     2 C17  HO4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      C18    4 C2   H21  H22  H23
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN1    1 N1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HO4    1 O4
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C18
END   
HET    DIK             46
HETNAM     DIK 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxop
HETNAM   2 DIK entanoic acid
FORMUL      DIK    C18 H23 N1 O4

RESIDUE   DIL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    DIL             22
HETNAM     DIL D-ISOLEUCINE
FORMUL      DIL    C6 H13 N1 O2

RESIDUE   DIM     46
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   H1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   N2   C4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   N3   C6
CONECT      N3     3 C3   C4   C5
CONECT      C4     3 C2   N3   H4
CONECT      C5     4 N3   H51  H52  H53
CONECT      C6     3 C3   O2   N4
CONECT      O2     1 C6
CONECT      N4     3 C6   C7   HN4
CONECT      C7     3 N4   N5   C9
CONECT      N5     2 C7   C8
CONECT      C8     3 N5   N6   C11
CONECT      N6     3 C8   C9   C10
CONECT      C9     3 C7   N6   H9
CONECT      C10    4 N6  H101 H102 H103
CONECT      C11    3 C8   O3   N7
CONECT      O3     1 C11
CONECT      N7     3 C11  C12  HN7
CONECT      C12    4 N7   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  N9   N8
CONECT      N9     3 C14 HN91 HN92
CONECT      N8     3 C14 HN81 HN82
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN7    1 N7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DIM             46
HETNAM     DIM DIIMIDAZOLE LEXITROPSIN
FORMUL      DIM    C14 H20 N9 O3 1+

RESIDUE   DIN     20
CONECT      C1     3 C2   C8   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C10  H5
CONECT      C6     3 O1   C9   C10
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C1   C7   H8
CONECT      O1     2 C6   HO1
CONECT      O2     2 C3   HO2
CONECT      C9     3 C6   C7   H9
CONECT      C10    3 C1   C5   C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H9     1 C9
END   
HET    DIN             20
HETNAM     DIN 1,6-DIHYDROXY NAPHTHALENE
FORMUL      DIN    C10 H8 O2

RESIDUE   DIO     14
CONECT      C1     4 C1'  O1   H11  H12
CONECT      C2     4 C2'  O1   H21  H22
CONECT      C1'    4 C1   O1' H1'1 H1'2
CONECT      C2'    4 C2   O1' H2'1 H2'2
CONECT      O1     2 C1   C2
CONECT      O1'    2 C1'  C2'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    DIO             14
HETNAM     DIO 1,4-DIETHYLENE DIOXIDE
FORMUL      DIO    C4 H8 O2

RESIDUE   DIP     34
CONECT      N      3 C1   C1'  HN
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    DIP             34
HETNAM     DIP DIPENTYLAMINE
FORMUL      DIP    C10 H23 N1

RESIDUE   DIQ     33
CONECT      N1     3 CM   C2   C8
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      C2     4 N1   C    C3   H2
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      C3     4 C2   C3A  H31  H32
CONECT      C3A    4 C3   C4   C7A  H3A
CONECT      C4     4 C3A  C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C7A  H71  H72
CONECT      C7A    4 C3A  C7   C8   H7A
CONECT      C8     4 N1   C7A  H81  H82
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H3A    1 C3A
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H7A    1 C7A
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HXT    1 OXT
END   
HET    DIQ             33
HETNAM     DIQ 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
FORMUL      DIQ    C11 H19 N1 O2

RESIDUE   DIR     21
CONECT      CA     4 CB   N    C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      NG     3 CB   CD   HG
CONECT      CD     3 NG   NH1  NH2
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      NH1    2 CD   OH1
CONECT      NH2    3 CD  HH21 HH22
CONECT      OH1    2 NH1  HH1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG     1 NG
CONECT      HXT    1 OXT
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HH1    1 OH1
END   
HET    DIR             21
HETSYN     DIR DINOR-N(OMEGA)-HYDROXY-L-ARGININE
HETNAM     DIR 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE
FORMUL      DIR    C4 H10 N4 O3

RESIDUE   DIS      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    DIS              3
HETNAM     DIS DISORDERED SOLVENT
FORMUL      DIS    H2 O1

RESIDUE   DIT    104
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  COX  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    3 CKX  CMX  CQX
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX  CPX H24X
CONECT      CPX    4 COX  CQX HX51 HX52
CONECT      CQX    4 NLX  CPX HX61 HX62
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     H24X    1 COX
CONECT     HX51    1 CPX
CONECT     HX52    1 CPX
CONECT     HX61    1 CQX
CONECT     HX62    1 CQX
END   
HET    DIT            104
HETNAM     DIT DITERCALINIUM
FORMUL      DIT    C46 H50 N6 O2 2+

RESIDUE   DIU     16
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    H2
CONECT      O3     2 C2   H3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 O3   C1   C3
CONECT      C3     3 C2   C4   I1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I2
CONECT      C6     3 C1   C5   H6
CONECT      I1     1 C3
CONECT      I2     1 C5
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DIU             16
HETSYN     DIU 2-HYDROXY-3,5-DIIODOBENZOIC ACID
HETNAM     DIU 2-HYDROXY-3,5-DIIODO-BENZOIC ACID
FORMUL      DIU    C7 H4 I2 O3

RESIDUE   DIV     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG1 HB11 HB12
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HXT    1 OXT
END   
HET    DIV             19
HETNAM     DIV D-ISOVALINE
FORMUL      DIV    C5 H11 N1 O2

RESIDUE   DIW     61
CONECT      C      3 C3   C30  H
CONECT      C2     3 C3   C9   C32
CONECT      C3     3 C    C2   N7
CONECT      N7     3 C3   C8   C29
CONECT      C8     3 N7   C9   C10
CONECT      C9     4 C2   C8   C27  C28
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  N16  C19
CONECT      N16    3 C15  C17  C23
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      C23    4 N16  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  S26  H25 H25A
CONECT      S26    4 C25  O30  O31  O32
CONECT      C27    4 C9   H27 H27A H27B
CONECT      C28    4 C9   H28 H28A H28B
CONECT      C29    4 N7   H29 H29A H29B
CONECT      C30    3 C    C31  H30
CONECT      O30    2 S26 HO30
CONECT      C31    3 C30  C32  H31
CONECT      O31    1 S26
CONECT      C32    3 C2   C31  H32
CONECT      O32    1 S26
CONECT      H      1 C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    DIW             61
HETNAM     DIW 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dih
HETNAM   2 DIW ydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
FORMUL      DIW    C26 H29 N2 O3 S1 1+

RESIDUE   DIX     29
CONECT      N      3 CM   C3   HN
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      C3     4 N    C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C1'  H11  H12
CONECT      C1'    4 C1   C2'  C5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 C1'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    DIX             29
HETNAM     DIX METHYL(CYCLOPENTYL-PROPYL)AMINE
FORMUL      DIX    C9 H19 N1

RESIDUE   DIY     29
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C6     4 N1   C5   H61  H62
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C6   C4   C1'  H5
CONECT      C1'    4 C5   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    DIY             29
HETNAM     DIY 5-BUTYLPIPERIDINE
FORMUL      DIY    C9 H19 N1

RESIDUE   DIZ     47
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   N1   H7
CONECT      C8     3 C7   O1   O2
CONECT      O1     1 C8
CONECT      O2     2 C8   HO2
CONECT      N1     3 C7   C9   C17
CONECT      C9     3 N1   O3   C10
CONECT      O3     1 C9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  I1   C13
CONECT      I1     1 C12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N2
CONECT      N2     3 C15  C16  HN2
CONECT      C16    3 N2   O4   C17
CONECT      O4     1 C16
CONECT      C17    4 N1   C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL2  C22
CONECT      CL2    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DIZ             47
HETSYN     DIZ DI-CHLORO-BENZO-DIAZEPINE
HETNAM     DIZ (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,
HETNAM   2 DIZ 2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID
FORMUL      DIZ    C23 H15 Cl2 I1 N2 O4

RESIDUE   DJF     61
CONECT      B      4 O1   C12  O2'  O3'
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     2 C2   C6
CONECT      O1     2 B    C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 O1   C11  H10 H10A
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 B    C11  C16
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  O17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 B    C2'
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20 HO21
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 B    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H2'    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    DJF             61
HETNAM     DJF [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylprop
HETNAM   2 DJF oxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-
HETNAM   3 DJF 3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien
HETNAM   4 DJF e]-8-yl]methyl dihydrogen phosphate
FORMUL      DJF    C20 H24 B1 N5 O10 P1 1-

RESIDUE   DJK     36
CONECT      C51    3 C11 H511 H512
CONECT      C11    3 C51  C10 H111
CONECT      C10    3 C11  O61  N11
CONECT      O61    1 C10
CONECT      N11    3 C10  C9  HN11
CONECT      C9     3 N11  C8   C13
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C9   C17  H13
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C7   N2
CONECT      C7     3 C8   C18  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C18  C19
CONECT      N1     3 C6   C5   HN1
CONECT      C5     3 N1   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C3   H22
CONECT      C3     3 C4   C22  BR
CONECT      BR     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H111    1 C11
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DJK             36
HETNAM     DJK N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
FORMUL      DJK    C17 H13 Br1 N4 O1

RESIDUE   DJL     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C30
CONECT      C13    3 C8   C12  F23
CONECT      CL1    1 C9
CONECT      N20    4 C30 HN20 HN2A HN2B
CONECT      C22    4 C23  H22 H22A H22B
CONECT      C23    4 C22  C30  H23 H23A
CONECT      F23    1 C13
CONECT      C30    4 C12  N20  C23  H30
CONECT      H30    1 C30
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT     HN2B    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    DJL             35
HETNAM     DJL (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-amin
HETNAM   2 DJL ium
FORMUL      DJL    C15 H16 Cl1 F1 N1 O1 1+

RESIDUE   DJN     30
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N2
CONECT      C8     4 C7   H1   H2   H3
CONECT      N2     3 C7   C2   H4
CONECT      C2     4 N2   C3   C1   H5
CONECT      C3     4 C2   O3   C4   H6
CONECT      O3     2 C3   H7
CONECT      C4     4 C3   O4   C5   H8
CONECT      O4     2 C4   H9
CONECT      C5     4 C4   C6   N5   H10
CONECT      C6     4 C5   O6   H11  H12
CONECT      O6     2 C6   H13
CONECT      N5     3 C5   C1   H14
CONECT      C1     4 C2   N5   H16  H17
CONECT      H1     1 C8
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 N2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 O4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O6
CONECT      H14    1 N5
CONECT      H16    1 C1
CONECT      H17    1 C1
END   
HET    DJN             30
HETSYN     DJN 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin, DGJNAc
HETNAM     DJN N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid
HETNAM   2 DJN in-3-yl]acetamide
FORMUL      DJN    C8 H16 N2 O4

RESIDUE   DJR     77
CONECT      C      4 C27  C1   C5   H
CONECT      O      2 C27  C3
CONECT      C27    4 C    O    O9   H27
CONECT      O9     2 C27  C2
CONECT      C2     4 O9   C1   H21 H22A
CONECT      C1     4 C    C2  H11A H12A
CONECT      C3     4 O    C5   H31  H32
CONECT      C5     4 C    C3   O4   H5
CONECT      O4     2 C5   C4
CONECT      C4     3 O4   O5   N1
CONECT      O5     1 C4
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C8   C7   H6
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C11  C10
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C12  H14
CONECT      C12    3 C14  C10  H12
CONECT      C10    3 C9   C12  H10
CONECT      C7     4 C6   O6   C15  H7
CONECT      O6     2 C7   HO6
CONECT      C15    4 C7   N2  H151 H152
CONECT      N2     3 C15  S    C16
CONECT      S      4 N2   O8   O7   C18
CONECT      O8     1 S
CONECT      O7     1 S
CONECT      C18    3 S    C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  O1   C20
CONECT      O1     2 C21  C26
CONECT      C26    4 O1  H261 H262 H263
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  C25  C24  H17
CONECT      C25    4 C17 H251 H252 H253
CONECT      C24    4 C17 H241 H242 H243
CONECT      H      1 C
CONECT      H27    1 C27
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    DJR             77
HETNAM     DJR (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-
HETNAM   2 DJR BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]
HETNAM   3 DJR AMINO}PROPYL]CARBAMATE
FORMUL      DJR    C28 H38 N2 O8 S1

RESIDUE   DJT     60
CONECT      C1     4 C2   N10  C13  H1
CONECT      C2     3 C1   N3   O6
CONECT      CL2    1 C16
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C7   C8
CONECT      C5     3 C4   N9   H5
CONECT      O6     1 C2
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C4   C7   H8   H8A
CONECT      N9     2 C5   HN9
CONECT      N10    3 C1   C11  C24
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  S14  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      S14    4 C12  C15  O22  O23
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 CL2  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O22    1 S14
CONECT      O23    1 S14
CONECT      C24    3 N10  O25  C27
CONECT      O25    1 C24
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 C24  C26  C28  C33
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    3 C30  C34  H29
CONECT      C30    3 C29  C31  F35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C27  C32  C34
CONECT      C34    3 C29  C33  H34
CONECT      F35    1 C30
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      HN9    1 N9
END   
HET    DJT             60
HETNAM     DJT (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl
HETNAM   2 DJT )cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyr
HETNAM   3 DJT rolidine-2-carboxamide
FORMUL      DJT    C25 H25 Cl1 F1 N3 O4 S1

RESIDUE   DJZ     64
CONECT      O1     2 C2   C8
CONECT      C2     3 O1   N3   C7
CONECT      N3     2 C2   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N4   C7   H5
CONECT      C6     3 N3   N4   N17
CONECT      C7     3 C2   C5   H7
CONECT      C8     3 O1   C9   C13
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C9   H15 H15A H15B
CONECT      C16    2 C11  N24
CONECT      N17    3 C6   C18 HN17
CONECT      C18    4 N17  C19  C23  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22  C25
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      N24    1 C16
CONECT      C25    4 N21  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  S32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      S32    4 C29  O33  O34  C35
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C35    4 S32  H35 H35A H35B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    DJZ             64
HETNAM     DJZ 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperi
HETNAM   2 DJZ din-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
FORMUL      DJZ    C26 H29 N5 O3 S1

RESIDUE   DK1     21
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   N1   C3
CONECT      N1     2 C1   C10
CONECT      C10    3 N1   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    1 C8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   CL1  C5
CONECT      CL1    1 C6
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   O3   C3
CONECT      O3     2 C4   HO3
CONECT      C3     3 C1   C4   H3
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      H3     1 C3
END   
HET    DK1             21
HETSYN     DK1 DCKA, 5,7-DICHLOROKYNURENIC ACID
HETNAM     DK1 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID
FORMUL      DK1    C10 H5 Cl2 N1 O3

RESIDUE   DK2     39
CONECT      O11    1 C7
CONECT      C7     3 O11  C5   N8
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   C9
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C23
CONECT      C23    3 C2   O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 C4   N8   O10
CONECT      O10    1 C9
CONECT      C12    4 N8   C13  C16  H12
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13 HO14
CONECT      O15    1 C13
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O26  C21
CONECT      O26    2 C20 HO26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     HO24    1 O24
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO26    1 O26
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DK2             39
HETNAM     DK2 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOIS
HETNAM   2 DK2 OINDOLINE-5-CARBOXYLIC ACID
FORMUL      DK2    C18 H13 N1 O7

RESIDUE   DK3     42
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 O1   H13 H13A H13B
CONECT      C11    4 C12  C10  H11 H11A
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C13  C1
CONECT      O2     1 C1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    DK3             42
HETNAM     DK3 methyl (3S)-3-hydroxydodecanoate
FORMUL      DK3    C13 H26 O3

RESIDUE   DK4     32
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   F8   C9
CONECT      F8     1 C8
CONECT      C9     3 N2   C8   O9
CONECT      O9     1 C9
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
END   
HET    DK4             32
HETNAM     DK4 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyri
HETNAM   2 DK4 midine-2,4(1H,3H)-dione
FORMUL      DK4    C10 H12 F2 N2 O6

RESIDUE   DK5     44
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C9   C10
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   C11  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      C11    3 N3   O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    DK5             44
HETNAM     DK5 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4
HETNAM   2 DK5 -[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
FORMUL      DK5    C17 H18 F1 N3 O5

RESIDUE   DKA     32
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO2    1 O2
END   
HET    DKA             32
HETNAM     DKA DECANOIC ACID
FORMUL      DKA    C10 H20 O2

RESIDUE   DKD     48
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAX    3 CAK  CAL  CAS
CONECT      CAS    4 CAX  CAZ  HAS HASA
CONECT      CAZ    4 CAS  CAU  OAT  HAZ
CONECT      CAU    3 CAZ  OAB  OAA
CONECT      OAB    1 CAU
CONECT      OAA    2 CAU HOAA
CONECT      OAT    2 CAZ  CAY
CONECT      CAY    3 OAT  CAP  CAO
CONECT      CAP    3 CAY  CAN  HAP
CONECT      CAN    3 CAP  CAW  HAN
CONECT      CAO    3 CAY  CAM  HAO
CONECT      CAM    3 CAO  CAW  HAM
CONECT      CAW    3 CAN  CAM  CAR
CONECT      CAR    4 CAW  CAQ  HAR HARA
CONECT      CAQ    4 CAR  CAV  HAQ HAQA
CONECT      CAV    3 CAQ  CAI  CAJ
CONECT      CAI    3 CAV  CAE  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAV  CAF  HAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAZ    1 CAZ
CONECT     HOAA    1 OAA
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
END   
HET    DKD             48
HETNAM     DKD (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
FORMUL      DKD    C23 H22 O3

RESIDUE   DKI     41
CONECT      FAF    1 CAU
CONECT      CAU    3 FAF  CAI  CAZ
CONECT      CAI    3 CAU  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAJ  FAG  CAZ
CONECT      FAG    1 CAV
CONECT      CAZ    3 CAU  CAV  NAQ
CONECT      NAQ    3 CAZ  CAS  HAQ
CONECT      CAS    3 NAQ  SAE  NBA
CONECT      SAE    1 CAS
CONECT      NBA    3 CAS  NAP  CAT
CONECT      NAP    2 NBA  CAX
CONECT      CAT    3 NBA  NAA  NAO
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      NAO    2 CAT  CAX
CONECT      CAX    3 NAP  NAO  NAR
CONECT      NAR    3 CAX  CAW  HAR
CONECT      CAW    3 NAR  CAL  CAK
CONECT      CAL    3 CAW  CAN  HAL
CONECT      CAN    3 CAL  CAY  HAN
CONECT      CAK    3 CAW  CAM  HAK
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAY    3 CAN  CAM  SBB
CONECT      SBB    4 CAY  OAC  OAD  NAB
CONECT      OAC    1 SBB
CONECT      OAD    1 SBB
CONECT      NAB    3 SBB HAB1 HAB2
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 NAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAR    1 NAR
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    DKI             41
HETSYN     DKI CDK 1/2 INHIBITOR
HETNAM     DKI 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLU
HETNAM   2 DKI OROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
FORMUL      DKI    C15 H13 F2 N7 O2 S2

RESIDUE   DKK     51
CONECT      C1     3 N2   N3   N4
CONECT      O5     2 N4   C6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N21
CONECT      C19    2 C13  N20
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C30  C26  H31
CONECT      N2     2 C1   HN2
CONECT      N3     3 C1   HN3 HN3A
CONECT      N4     3 C1   O5   HN4
CONECT      C6     4 O5   C7   H6   H6A
CONECT      N8     3 C7   C9   HN8
CONECT      O10    1 C9
CONECT      C17    3 C12  C16  F18
CONECT      F18    1 C17
CONECT      N20    1 C19
CONECT      N21    3 C16  C22 HN21
CONECT      C23    4 C22  F24  F25  C26
CONECT      F24    1 C23
CONECT      F25    1 C23
CONECT      C26    3 C31  C23  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C30  C28  H29
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN8    1 N8
CONECT     HN21    1 N21
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    DKK             51
HETNAM     DKK N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difl
HETNAM   2 DKK uoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamid
HETNAM   3 DKK e
FORMUL      DKK    C19 H20 F3 N7 O2

RESIDUE   DKT    112
CONECT      N      3 CC1  CA1  HN
CONECT      CC1    3 N    OC2  O12
CONECT      OC2    2 CC1  CC2
CONECT      CC2    4 OC2  CC3 HC21 HC22
CONECT      CC3    3 CC2  C2   C5
CONECT      C2     3 CC3  C3   H2
CONECT      C3     3 C2   C1   H3
CONECT      C1     3 C3   C4   H1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 CC3  C4   H5
CONECT      O12    1 CC1
CONECT      CA1    4 N    CB1  C7   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CD2    4 CG1  CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ1 HE11 HE12
CONECT      CE2    4 CD2  CZ1 HE21 HE22
CONECT      CZ1    4 CE1  CE2 HZ11 HZ12
CONECT      C6     3 O    C7   N1
CONECT      O      1 C6
CONECT      C7     3 CA1  C6   O1
CONECT      O1     1 C7
CONECT      N1     3 C6   CA2  HN1
CONECT      CA2    4 N1   CB2  C8   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3 HG21 HG22
CONECT      CD3    4 CG2  NE3 HD31 HD32
CONECT      NE3    3 CD3  CZ2  HNE
CONECT      CZ2    3 NE3  NH1  NH2
CONECT      NH1    3 CZ2 HH11 HH12
CONECT      NH2    2 CZ2 HH21
CONECT      C8     3 CA2  O2   N2
CONECT      O2     1 C8
CONECT      N2     3 C8   CA3  HN2
CONECT      CA3    4 N2   C9   CB3  HA3
CONECT      C9     3 CA3  O3   N3
CONECT      O3     1 C9
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD4 HG31 HG32
CONECT      CD4    3 CG3  OE4  OE5
CONECT      OE4    2 CD4  HOE
CONECT      OE5    1 CD4
CONECT      N3     3 C9   CA4  HN3
CONECT      CA4    4 N3   CB4  C10  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    4 CB4  CD5  CD6  HG4
CONECT      CD5    4 CG4  CE6 HD51 HD52
CONECT      CD6    4 CG4  CE7 HD61 HD62
CONECT      CE6    4 CD5  CZ3 HE61 HE62
CONECT      CE7    4 CD6  CZ3 HE71 HE72
CONECT      CZ3    4 CE6  CE7 HZ31 HZ32
CONECT      C10    3 CA4  OT   OXT
CONECT      OT     1 C10
CONECT      OXT    2 C10  HXT
CONECT      HN     1 N
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HZ11    1 CZ1
CONECT     HZ12    1 CZ1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HNE    1 NE3
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT      HN2    1 N2
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HOE    1 OE4
CONECT      HN3    1 N3
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT      HG4    1 CG4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HE61    1 CE6
CONECT     HE62    1 CE6
CONECT     HE71    1 CE7
CONECT     HE72    1 CE7
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT      HXT    1 OXT
END   
HET    DKT            112
HETNAM     DKT 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2
HETNAM   2 DKT -OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBO
HETNAM   3 DKT XY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
FORMUL      DKT    C38 H57 N7 O10

RESIDUE   DKX     32
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C9   C10  HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   O9
CONECT      O9     1 C9
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N2
END   
HET    DKX             32
HETNAM     DKX 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,
HETNAM   2 DKX 4(1H,3H)-dione
FORMUL      DKX    C10 H13 F1 N2 O6

RESIDUE   DKY     45
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C9   C10
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   C11  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      C11    3 N3   O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    DKY             45
HETNAM     DKY 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylca
HETNAM   2 DKY rbonyl)amino]pyrimidin-2(1H)-one
FORMUL      DKY    C17 H18 F1 N3 O6

RESIDUE   DKZ     33
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   C10
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C9   C10
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      N3     3 C9   HN3 HN3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   N3   C8
CONECT      C10    3 N1   N2   O10
CONECT      O10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    DKZ             33
HETNAM     DKZ 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrim
HETNAM   2 DKZ idin-2(1H)-one
FORMUL      DKZ    C10 H14 F1 N3 O5

RESIDUE   DL4     72
CONECT      O3     2 C27  HO3
CONECT      C27    3 O3   O2   C25
CONECT      O2     1 C27
CONECT      C25    4 C27  C26  C24  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C8   C13  H14
CONECT      C8     4 C14  C7   C9   H8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HO3    1 O3
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    DL4             72
HETNAM     DL4 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
FORMUL      DL4    C27 H42 O3

RESIDUE   DL6     32
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   C8   O7
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     2 C8   N3
CONECT      N3     2 N2   N4
CONECT      N4     1 N3
CONECT      O7     1 C7
CONECT      O5     2 C5   C1
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    DL6             32
HETSYN     DL6 N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE
HETNAM     DL6 2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXY
HETNAM   2 DL6 METHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE
FORMUL      DL6    C8 H14 N4 O6

RESIDUE   DL7     72
CONECT      O3     1 C27
CONECT      C27    3 O3   O2   C25
CONECT      O2     2 C27  HO2
CONECT      C25    4 C27  C26  C24  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C8   C13  H14
CONECT      C8     3 C14  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H1   H1A
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C5     4 C6   C10  C4   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   O1   C2
CONECT      O1     1 C3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      HO2    1 O2
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    DL7             72
HETNAM     DL7 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic aci
HETNAM   2 DL7 d
FORMUL      DL7    C27 H42 O3

RESIDUE   DL8     46
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C10
CONECT      C10    3 C11  C9   N4
CONECT      C9     3 C10  N2   H9
CONECT      N4     2 C10  N3
CONECT      N3     2 N4   N2
CONECT      N2     3 C9   N3   C8
CONECT      C8     4 N2   C7   H81  H82
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DL8             46
HETNAM     DL8 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCO
HETNAM   2 DL8 PYRANOSYLAMINE
FORMUL      DL8    C16 H20 N4 O6

RESIDUE   DLA     12
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C2   HO3
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 O3   C1   C3   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DLA             12
HETNAM     DLA D-LACTIC ACID
FORMUL      DLA    C3 H6 O3

RESIDUE   DLD     65
CONECT      O11    2 C12  C1B
CONECT      C12    4 O11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    2 C13  N15
CONECT      N15    2 N14  N16
CONECT      N16    1 N15
CONECT      C1A    4 C2A  O4B  O5A  H1A
CONECT      C1B    4 O11  C2B  O5B  H1B
CONECT      C2A    4 C1A  N2A  C3A  H2A
CONECT      N2A    3 C2A  C7A HN2A
CONECT      C2B    4 C1B  N2B  C3B  H2B
CONECT      N2B    3 C2B  C7B HN2B
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1A  C4B
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O6A    2 C6A HO6A
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      C7A    3 N2A  O7A  C8A
CONECT      O7A    1 C7A
CONECT      C7B    3 N2B  O7B  C8B
CONECT      O7B    1 C7B
CONECT      C8A    4 C7A  H8A H8AA H8AB
CONECT      C8B    4 C7B  H8B H8BA H8BB
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT     HN2A    1 N2A
CONECT      H2B    1 C2B
CONECT     HN2B    1 N2B
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO6A    1 O6A
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT     H8BB    1 C8B
END   
HET    DLD             65
HETNAM     DLD 2-azidoethyl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deo
HETNAM   2 DLD xy-beta-D-galactopyranosyl]-2-deoxy-beta-D-glucopyranos
HETNAM   3 DLD ide
FORMUL      DLD    C18 H31 N5 O11

RESIDUE   DLE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    DLE             22
HETNAM     DLE D-LEUCINE
FORMUL      DLE    C6 H13 N1 O2

RESIDUE   DLF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DLF             22
HETNAM     DLF 2-DEOXY-ALPHA-L-FUCOPYRANOSIDE
FORMUL      DLF    C6 H12 O4

RESIDUE   DLG     41
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    DLG             41
HETSYN     DLG 2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
HETNAM     DLG HEXYL 3-DEOXY-BETA-D-GALACTOPYRANOSE
FORMUL      DLG    C12 H24 O5

RESIDUE   DLI     50
CONECT      C4     3 C5   C3   F10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   F13
CONECT      C7     4 C8   C3   C9   H7
CONECT      C8     4 C7   N11  H81  H82
CONECT      C10    4 S1  H101 H102 H103
CONECT      C17    3 N16  N18  H17
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C19  C23  C27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  C27  S1
CONECT      C1     3 C6   C2   F15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C7   C2
CONECT      C9     4 C7   C12  N22  H9
CONECT      F10    1 C4
CONECT      N11    3 C8   C12  C14
CONECT      C12    4 C9   N11 H121 H122
CONECT      F13    1 C6
CONECT      C14    3 C20  N11  N16
CONECT      F15    1 C1
CONECT      N16    2 C17  C14
CONECT      N18    2 C17  C19
CONECT      C19    3 C20  C21  N18
CONECT      N22    3 C9  H221 H222
CONECT      C23    3 C21  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C27    3 C21  C26  H27
CONECT      S1     4 C10  C26  O2   O1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    DLI             50
HETNAM     DLI (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-
HETNAM   2 DLI 4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
FORMUL      DLI    C21 H19 F3 N4 O2 S1

RESIDUE   DLL     52
CONECT      O      1 CAZ
CONECT      CB     4 CG   CAZ HB1C HB2C
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  HZ
CONECT      P      4 O2P  O3P  O1P  O5'
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O1P    2 P    CAZ
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      CAZ    3 O    CB   O1P
CONECT      N6     3 C6  H61N H62N
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      N1     2 C6   C2
CONECT      C3'    4 O3'  C2'  C4'  HA
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 O3'
CONECT      HA     1 C3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
END   
HET    DLL             52
HETNAM     DLL 5'-O-[HYDROXY(PHENYLACETYL)PHOSPHORYL]ADENOSINE
FORMUL      DLL    C18 H20 N5 O8 P1

RESIDUE   DLN     37
CONECT      C20    4 C19 H201 H202 H203
CONECT      C19    4 C20  C21  N7   H19
CONECT      C21    4 C19 H211 H212 H213
CONECT      N7     3 C19  N8   C3
CONECT      N8     2 N7   CAI
CONECT      C3     3 N7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N6   H1
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C3   C5   CAI
CONECT      C11    2 C12  CAM
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O18
CONECT      O18    2 C14  H18
CONECT      CAI    3 N8   C4   CAM
CONECT      CAM    2 C11  CAI
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1     1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H18    1 O18
END   
HET    DLN             37
HETNAM     DLN 3-{[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimid
HETNAM   2 DLN in-3-yl]ethynyl}phenol
FORMUL      DLN    C16 H15 N5 O1

RESIDUE   DLP    134
CONECT      C1     4 C2   O3P HC11 HC12
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      C4     4 C5   O4P HC41 HC42
CONECT      C5     4 C4   N   HC51 HC52
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      C8     4 N   HC81 HC82 HC83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    DLP            134
HETSYN     DLP DI-LINOLEOYL-3-SN-PHOSPHATIDYLCHOLINE
HETNAM     DLP 1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      DLP    C44 H80 N1 O8 P1

RESIDUE   DLS     34
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      C1     3 C2   O1   N
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      OH     1 CH
CONECT      CH     3 NZ   CH3  OH
CONECT      OXT    2 C    HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H      1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      HXT    1 OXT
END   
HET    DLS             34
HETNAM     DLS DI-ACETYL-LYSINE
FORMUL      DLS    C10 H18 N2 O4

RESIDUE   DLU     49
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    1 CAS
CONECT      OAD    1 CAZ
CONECT      OAE    2 CAW  H20
CONECT      FAF    1 CAT
CONECT      FAG    1 CAU
CONECT      CAH    3 CAI  CAT  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAJ    3 CAT  CAU  HAJ
CONECT      CAK    3 CAX  NBD  HAK
CONECT      CAL    4 CAM  OAQ  HAL HALA
CONECT      CAM    4 CAL  CBA  HAM HAMA
CONECT      CAN    4 NAP  CAV  HAN HANA
CONECT      CAO    4 CBB  NBD  HAO HAOA
CONECT      NAP    3 CAN  CAR HNAP
CONECT      OAQ    2 CAL  CBB
CONECT      CAR    3 OAB  NAP  CAX
CONECT      CAS    3 OAC  CAY  NBC
CONECT      CAT    3 FAF  CAH  CAJ
CONECT      CAU    3 FAG  CAJ  CAV
CONECT      CAV    3 CAI  CAN  CAU
CONECT      CAW    3 OAE  CAY  CAZ
CONECT      CAX    3 CAK  CAR  CAZ
CONECT      CAY    3 CAS  CAW  NBD
CONECT      CAZ    3 OAD  CAW  CAX
CONECT      CBA    4 CAA  CAM  NBC  HBA
CONECT      CBB    4 CAO  OAQ  NBC  HBB
CONECT      NBC    3 CAS  CBA  CBB
CONECT      NBD    3 CAK  CAO  CAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      H20    1 OAE
END   
HET    DLU             49
HETSYN     DLU Dolutegravir
HETNAM     DLU (4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8
HETNAM   2 DLU -dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyr
HETNAM   3 DLU azino[2,1-b][1,3]oxazine-9-carboxamide
FORMUL      DLU    C20 H19 F2 N3 O5

RESIDUE   DLY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    DLY             24
HETNAM     DLY D-LYSINE
FORMUL      DLY    C6 H14 N2 O2

RESIDUE   DLZ     41
CONECT      C7     4 C7A  H7   H7A  H7B
CONECT      C7A    3 C7   C5A  N8
CONECT      C5A    3 C7A  C6   N5
CONECT      C6     4 C5A  H6   H6A  H6B
CONECT      N5     2 C5A  C4A
CONECT      C4A    3 N5   C4   C8
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C2   C8
CONECT      C8     3 C4A  N1   N8
CONECT      N8     3 C7A  C8   C1'
CONECT      C1'    4 N8   C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    DLZ             41
HETSYN     DLZ 6,7-dimethyl-8-(1'-D-ribityl) lumazine
HETNAM     DLZ 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8
HETNAM   2 DLZ (2H)-yl)-D-ribitol
FORMUL      DLZ    C13 H18 N4 O6

RESIDUE   DM0     36
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   CM1  CM2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ   HH1 HH1A HH1B
CONECT      CH2    4 NZ   HH2 HH2A HH2B
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CM1    4 N    HM1 HM1A HM1B
CONECT      CM2    4 N    HM2 HM2A HM2B
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT     HH1B    1 CH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT     HH2B    1 CH2
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HXT    1 OXT
END   
HET    DM0             36
HETNAM     DM0 N~2~,N~2~,N~6~,N~6~-tetramethyl-L-lysine
FORMUL      DM0    C10 H22 N2 O2

RESIDUE   DM1     67
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM1             67
HETSYN     DM1 DAUNORUBICIN
HETNAM     DM1 DAUNOMYCIN
FORMUL      DM1    C27 H29 N1 O10

RESIDUE   DM2     68
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM2             68
HETSYN     DM2 ADRIAMYCIN
HETNAM     DM2 DOXORUBICIN
FORMUL      DM2    C27 H29 N1 O11

RESIDUE   DM3     66
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM3             66
HETNAM     DM3 6-DEOXYDAUNOMYCIN
FORMUL      DM3    C27 H29 N1 O9

RESIDUE   DM4     64
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM4             64
HETNAM     DM4 1-O-DEMETHYL-6-DEOXYDOXORUBICIN
FORMUL      DM4    C26 H27 N1 O10

RESIDUE   DM5     63
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    DM5             63
HETSYN     DM5 4-DEMETHOXY-DAUNORUBICIN
HETNAM     DM5 IDARUBICIN
FORMUL      DM5    C26 H27 N1 O9

RESIDUE   DM6     69
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O4'    2 C4' HO'4
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO'4    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM6             69
HETSYN     DM6 4'-EPIADRIAMYCIN
HETNAM     DM6 4'-EPIDOXORUBICIN
FORMUL      DM6    C27 H30 N1 O11 1+

RESIDUE   DM7     68
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C20 H101 H102
CONECT      C11    3 C18  C20  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13  O14 H141 H142
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O11    2 C11 HO11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      O14    2 C14 HO14
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  I4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      N3'    4 C3' HN'1 HN'2 HN'3
CONECT      I4'    1 C4'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO11    1 O11
CONECT     HO14    1 O14
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT     HN'3    1 N3'
END   
HET    DM7             68
HETSYN     DM7 4'-DEOXY-4'-IODOADRIAMYCIN
HETNAM     DM7 4'-DEOXY-4'-IODODOXORUBICIN
FORMUL      DM7    C27 H29 I1 N1 O10 1+

RESIDUE   DM8     67
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C20  O6
CONECT      C7     4 C8   C20  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 C18  C19  O11
CONECT      C12    3 C15  C18  O12
CONECT      C13    3 C9   C14  O13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      O4     2 C4   C21
CONECT      O5     1 C5
CONECT      O6     2 C6   H6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   H9
CONECT      O11    2 C11  H11
CONECT      O12    1 C12
CONECT      O13    1 C13
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  BR   H2'
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      BR     1 C2'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H6     1 O6
CONECT      H9     1 O9
CONECT      H11    1 O11
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HO4'    1 O4'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
END   
HET    DM8             67
HETSYN     DM8 WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE
HETNAM     DM8 2'-BROMO-4'-EPIDAUNORUBICIN
FORMUL      DM8    C27 H28 Br1 N1 O10

RESIDUE   DM9     83
CONECT      C1     3 C2   C15  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C16
CONECT      O4     2 C4   C21
CONECT      C5     3 O5   C16  C17
CONECT      O5     2 C5   HO5
CONECT      C6     3 O6   C17  C20
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C8   C20  H7
CONECT      O7     2 C7   C1'
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  C13
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C19 H101 H102
CONECT      C11    3 O11  C18  C19
CONECT      O11    2 C11 HO11
CONECT      C12    3 O12  C15  C18
CONECT      O12    2 C12 HO12
CONECT      C13    3 C9   O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C1   C12  C16
CONECT      C16    3 C4   C5   C15
CONECT      C17    3 C5   C6   C18
CONECT      C18    3 C11  C12  C17
CONECT      C19    3 C10  C11  C20
CONECT      C20    3 C6   C7   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C31  C41
CONECT      C31    4 N3'  O31 H311 H312
CONECT      O31    2 C31 HO31
CONECT      C41    4 N3'  C42 H411 H412
CONECT      C42    4 C41  O42 H421 H422
CONECT      O42    2 C42  C43
CONECT      C43    4 O42 H431 H432 H433
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO31    1 O31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    DM9             83
HETNAM     DM9 N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN
FORMUL      DM9    C31 H39 N1 O12

RESIDUE   DMA     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DMA             26
HETNAM     DMA DIMETHYLALLYL DIPHOSPHATE
FORMUL      DMA    C5 H12 O7 P2

RESIDUE   DMB     34
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CM3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  CM5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CM3    4 C3' HM31 HM32 HM33
CONECT      CM5    4 C5' HM51 HM52 HM53
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    DMB             34
HETNAM     DMB 2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      DMB    C15 H14 N2 O3

RESIDUE   DMC     37
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     3 C    CB1  CB2
CONECT      CB1    3 CA   CG   HB1
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  OH
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  N
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      OH     2 CD1  HO
CONECT      N      3 CZ   CH1  CH2
CONECT      CH1    4 N    CM1 HH11 HH12
CONECT      CH2    4 N    CM2 HH21 HH22
CONECT      CM1    4 CH1 HM11 HM12 HM13
CONECT      CM2    4 CH2 HM21 HM22 HM23
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HO     1 OH
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HXT    1 OXT
END   
HET    DMC             37
HETSYN     DMC PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID
HETNAM     DMC 3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC 
HETNAM   2 DMC ACID
FORMUL      DMC    C14 H19 N1 O3

RESIDUE   DMD     21
CONECT      N3     3 C2   C3A HN31
CONECT      N1     2 C2   C7A
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT     HN31    1 N3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    DMD             21
HETNAM     DMD 5,6-DIMETHYLBENZIMIDAZOLE
FORMUL      DMD    C9 H10 N2

RESIDUE   DME     56
CONECT      N1     4 C2   C13  C14  C15
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    4 C11  C16  C17  C18
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H151 H152 H153
CONECT      C16    4 N12 H161 H162 H163
CONECT      C17    4 N12 H171 H172 H173
CONECT      C18    4 N12 H181 H182 H183
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DME             56
HETNAM     DME DECAMETHONIUM ION
FORMUL      DME    C16 H38 N2 2+

RESIDUE   DMF     12
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      C      3 O    N    HC
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HC     1 C
END   
HET    DMF             12
HETNAM     DMF DIMETHYLFORMAMIDE
FORMUL      DMF    C3 H7 N1 O1

RESIDUE   DMG     16
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      3 CA   C4   C5
CONECT      C4     4 N    H41  H42  H43
CONECT      C5     4 N    H51  H52  H53
CONECT      HXT    1 OXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    DMG             16
HETSYN     DMG DIMETHYLGLYCINE
HETNAM     DMG N,N-DIMETHYLGLYCINE
FORMUL      DMG    C4 H9 N1 O2

RESIDUE   DMH     23
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE1  CE2
CONECT      CE1    4 ND2 HE11 HE12 HE13
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    DMH             23
HETNAM     DMH N4,N4-DIMETHYL-ASPARAGINE
FORMUL      DMH    C6 H12 N2 O3

RESIDUE   DMI     16
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   CM2  N3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      N3     3 C2   CM3  C4
CONECT      CM3    4 N3  HM31 HM32 HM33
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    DMI             16
HETNAM     DMI 2,3-DIMETHYLIMIDAZOLIUM ION
FORMUL      DMI    C5 H9 N2 1+

RESIDUE   DMJ     24
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N5   H11  H12
CONECT      N5     3 C1   C5   HN5
CONECT      C5     4 C4   N5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    DMJ             24
HETNAM     DMJ 1-DEOXYMANNOJIRIMYCIN
FORMUL      DMJ    C6 H13 N1 O4

RESIDUE   DMK     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    3 CB   OD1  OD2
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      OD1    2 CG1  HD1
CONECT      OD2    1 CG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HD1    1 OD1
CONECT      HO1    1 OXT
END   
HET    DMK             22
HETNAM     DMK 3,3-DIMETHYL ASPARTIC ACID
FORMUL      DMK    C6 H11 N1 O4

RESIDUE   DML      8
CONECT      CM1    3HM11 HM12 HM13
CONECT      CM2    3HM21 HM22 HM23
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    DML              8
HETNAM     DML TERMINAL DIMETHYL
FORMUL      DML    C2 H6

RESIDUE   DMM     83
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C33  C53
CONECT      C33    4 N3'  C23 H331 H332
CONECT      C23    4 C33  O16  O23  H23
CONECT      O16    2 C23  C63
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      O23    2 C23  C73
CONECT      C73    4 O23 H731 H732 H733
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H23    1 C23
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
END   
HET    DMM             83
HETNAM     DMM 3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN
FORMUL      DMM    C32 H37 N1 O13

RESIDUE   DMN     10
CONECT      N1     3 C2   C3   HN1
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DMN             10
HETNAM     DMN DIMETHYLAMINE
FORMUL      DMN    C2 H7 N1

RESIDUE   DMO     24
CONECT      CAO    4 CO   NO   CBO  C
CONECT      CO     4 CAO  F1   F2  HCO1
CONECT      NO     3 CAO HNO1 HNO2
CONECT      CBO    4 CAO  CGO HBO1 HBO2
CONECT      CGO    4 CBO  CDO HGO1 HGO2
CONECT      CDO    4 CGO  NEO HDO1 HDO2
CONECT      NEO    3 CDO HEO1 HEO2
CONECT      C      3 CAO  O    OH
CONECT      O      1 C
CONECT      OH     2 C    HXT
CONECT      F1     1 CO
CONECT      F2     1 CO
CONECT     HCO1    1 CO
CONECT     HNO1    1 NO
CONECT     HNO2    1 NO
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HGO1    1 CGO
CONECT     HGO2    1 CGO
CONECT     HDO1    1 CDO
CONECT     HDO2    1 CDO
CONECT     HEO1    1 NEO
CONECT     HEO2    1 NEO
CONECT      HXT    1 OH
END   
HET    DMO             24
HETNAM     DMO ALPHA-DIFLUOROMETHYLORNITHINE
FORMUL      DMO    C6 H12 F2 N2 O2

RESIDUE   DMP     80
CONECT      C1     3 N2   N7   O1
CONECT      C3     4 C4   C30  N2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C60  N7   H6
CONECT      C20    4 C21  N2  H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  O27 H271 H272
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C60    4 C6   C61 H601 H602
CONECT      C61    3 C60  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C70    4 C71  N7  H701 H702
CONECT      C71    3 C70  C72  C76
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  C77
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75  H76
CONECT      C77    4 C74  O77 H771 H772
CONECT      N2     3 C1   C3   C20
CONECT      N7     3 C1   C6   C70
CONECT      O1     1 C1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O27    2 C27 HO27
CONECT      O77    2 C77 HO77
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     HO27    1 O27
CONECT     HO77    1 O77
END   
HET    DMP             80
HETSYN     DMP DMP323(INHIBITOR OF DUPONT MERCK)
HETNAM     DMP [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMP S(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7
HETNAM   3 DMP -BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE
FORMUL      DMP    C35 H38 N2 O5

RESIDUE   DMQ     76
CONECT      C1     3 O1   N2   N7
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      C7     4 N7   C70 H71A  H72
CONECT      N7     3 C1   C6   C7
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C28  H23
CONECT      C28    3 C23  N29  C29
CONECT      N29    3 C28 HN21 HN22
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  N79  C77
CONECT      N79    3 C72 HN71 HN72
CONECT      C77    3 C72  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN21    1 N29
CONECT     HN22    1 N29
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT     HN71    1 N79
CONECT     HN72    1 N79
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    DMQ             76
HETSYN     DMQ DMP450(INHIBITOR OF DUPONT MERCK)
HETNAM     DMQ [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 DMQ S(HYDROXY)-1,3-BIS([(3-AMINO)PHENYL]METHYL)-4,7-BIS(PHE
HETNAM   3 DMQ NYLMETHYL)-2H-1,3-DIAZEPINONE
FORMUL      DMQ    C33 H36 N4 O3

RESIDUE   DMR     15
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    2 C4  HO41
CONECT      O4B    1 C4
CONECT     HO11    1 O1B
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HO41    1 O4A
END   
HET    DMR             15
HETSYN     DMR D-Malate
HETNAM     DMR 2-HYDROXY-SUCCINIC ACID
FORMUL      DMR    C4 H6 O5

RESIDUE   DMS     10
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DMS             10
HETNAM     DMS DIMETHYL SULFOXIDE
FORMUL      DMS    C2 H6 O1 S1

RESIDUE   DMT     36
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB   CD1  CD2  CD3
CONECT      CD1    4 CG2  CE  HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CE     3 CD1  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    DMT             36
HETNAM     DMT 3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
FORMUL      DMT    C11 H21 N1 O3

RESIDUE   DMU     75
CONECT      C1     4 C2   C6   O49  H1
CONECT      C2     4 C1   C3   O55  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H5
CONECT      O7     2 C3   C10
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  H6   H7
CONECT      C19    4 C18  C22  H8   H9
CONECT      C22    4 C19  C25  H10  H11
CONECT      C25    4 C22  C28  H12  H13
CONECT      C28    4 C25  C31  H14  H15
CONECT      C31    4 C28  C34  H16  H17
CONECT      C34    4 C31  C37  H18  H19
CONECT      C37    4 C34  C40  H20  H21
CONECT      C40    4 C37  C43  H22  H23
CONECT      C43    4 C40  H24  H25  H26
CONECT      O49    2 C1   H27
CONECT      O55    2 C2   H28
CONECT      C57    4 C4   O61  H29  H30
CONECT      O61    2 C57  H31
CONECT      C5     4 C7   C10  O3   H32
CONECT      C7     4 C5   C8   O4   H33
CONECT      C8     4 C7   C9   O2   H34
CONECT      C9     4 C8   O1   C11  H35
CONECT      O1     2 C9   C10
CONECT      C10    4 O7   C5   O1   H36
CONECT      O2     2 C8   H37
CONECT      O3     2 C5   H38
CONECT      O4     2 C7   H39
CONECT      C11    4 C9   O6   H40  H41
CONECT      O6     2 C11  H42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C28
CONECT      H15    1 C28
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C37
CONECT      H21    1 C37
CONECT      H22    1 C40
CONECT      H23    1 C40
CONECT      H24    1 C43
CONECT      H25    1 C43
CONECT      H26    1 C43
CONECT      H27    1 O49
CONECT      H28    1 O55
CONECT      H29    1 C57
CONECT      H30    1 C57
CONECT      H31    1 O61
CONECT      H32    1 C5
CONECT      H33    1 C7
CONECT      H34    1 C8
CONECT      H35    1 C9
CONECT      H36    1 C10
CONECT      H37    1 O2
CONECT      H38    1 O3
CONECT      H39    1 O4
CONECT      H40    1 C11
CONECT      H41    1 C11
CONECT      H42    1 O6
END   
HET    DMU             75
HETSYN     DMU DECYLMALTOSIDE
HETNAM     DMU DECYL-BETA-D-MALTOPYRANOSIDE
FORMUL      DMU    C22 H42 O11

RESIDUE   DMV     22
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   C32  C4   O31
CONECT      C32    4 C3  H323 H322 H321
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   H53  H52  H51
CONECT      O11    2 C1   H1O
CONECT      O12    1 C1
CONECT      O21    2 C2   H21
CONECT      O31    2 C3   H31
CONECT      H2     1 C2
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H1O    1 O11
CONECT      H21    1 O21
CONECT      H31    1 O31
END   
HET    DMV             22
HETNAM     DMV 2,3-DIHYDROXY-VALERIANIC ACID
FORMUL      DMV    C6 H12 O4

RESIDUE   DMW     24
CONECT      C5     3 C5M  C4   C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     3 C4   C2   C3A
CONECT      C2     3 C3   C1   C3D
CONECT      C1     3 C2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C5   C1   C6M
CONECT      C3A    3 C3   C3B  H3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C2   C3C  H3D
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DMW             24
HETNAM     DMW 2,3-DIMETHYL-1,4-NAPHTHOQUINONE
FORMUL      DMW    C12 H10 O2

RESIDUE   DMX     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     4 C7   C9   C12  C13
CONECT      C9     4 N8   C17  H91  H92
CONECT      C10    4 S11  C17 H101 H102
CONECT      S11    4 C10  O14  O15  O16
CONECT      C12    4 N8  H121 H122 H123
CONECT      C13    4 N8  H131 H132 H133
CONECT      O14    1 S11
CONECT      O15    1 S11
CONECT      O16    1 S11
CONECT      C17    4 C9   C10 H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    DMX             36
HETNAM     DMX 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
FORMUL      DMX    C12 H19 N1 O3 S1

RESIDUE   DMY     62
CONECT      C1     3 O1   N1   H1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C7
CONECT      N2     3 C4   C5   C6
CONECT      C5     3 C2   N2   H5
CONECT      C6     4 N2   H61  H62  H63
CONECT      C7     3 C4   O2   N3
CONECT      O2     1 C7
CONECT      N3     3 C7   C8   HN3
CONECT      C8     3 N3   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   C13
CONECT      N4     3 C10  C11  C12
CONECT      C11    3 C8   N4   H11
CONECT      C12    4 N4  H121 H122 H123
CONECT      C13    3 C10  O3   N5
CONECT      O3     1 C13
CONECT      N5     3 C13  C14  HN5
CONECT      C14    3 N5   C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N6   C19
CONECT      N6     3 C16  C17  C18
CONECT      C17    3 C14  N6   H17
CONECT      C18    4 N6  H181 H182 H183
CONECT      C19    3 C16  O4   N7
CONECT      O4     1 C19
CONECT      N7     3 C19  C20  HN7
CONECT      C20    4 N7   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  N8   N9
CONECT      N8     2 C22  HN8
CONECT      N9     3 C22 HN91 HN92
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    DMY             62
HETSYN     DMY DISTAMYCIN; STALLIMYCIN
HETNAM     DMY DISTAMYCIN A
FORMUL      DMY    C22 H27 N9 O4

RESIDUE   DMZ     40
CONECT      C18    3 C19  C17  H18
CONECT      C19    3 C18  C20  C41
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C21  C17  S2
CONECT      C17    3 C18  C16  H17
CONECT      C41    4 C19 H411 H412 H413
CONECT      S2     4 C16  O3   O4   N6
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N6     3 S2   C31  C22
CONECT      C31    4 N6  H311 H312 H313
CONECT      C22    3 N6   C23  N8
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N7   H24
CONECT      N7     2 C24  N8
CONECT      N8     3 C22  N7   C25
CONECT      C25    3 N8   C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    DMZ             40
HETSYN     DMZ DIMETHYLSULFAPHENAZOLE
HETNAM     DMZ 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESU
HETNAM   2 DMZ LFONAMIDE
FORMUL      DMZ    C17 H17 N3 O2 S1

RESIDUE    DN     23
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'2
CONECT      C1'    4 O4'  C2'  H1' H1'2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'2    1 C2'
END   
HET    DN              23
HETNAM     DN  UNKNOWN 2'-DEOXYNUCLEOTIDE
FORMUL      DN     C5 H11 O6 P1

RESIDUE   DN1     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14  H13 H13D
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  H37
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13D    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H37    1 O37
END   
HET    DN1             70
HETSYN     DN1 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN1 3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN1 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN1 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE
HETNAM   4 DN1 NE-2-CARBOXYLIC ACID
FORMUL      DN1    C26 H31 F2 N3 O7 S1

RESIDUE   DN2     70
CONECT      N1     3 C2   C24  H1
CONECT      C2     4 N1   C1   C22  C23
CONECT      C1     3 C2   O2   N3
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H3
CONECT      C4     4 N3   C5   C9   H4
CONECT      C5     4 C4   C8  H5C1 H5C2
CONECT      C6     4 C8  H6C1 H6C2 H6C3
CONECT      C7     4 C8  H7C1 H7C2 H7C3
CONECT      C8     4 C5   C6   C7   H8
CONECT      C9     3 C4   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  F15  F16  H14
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C17    4 C12  C18  O21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      O21    2 C17  H21
CONECT      C22    4 C2   C30 H221 H222
CONECT      C23    4 C2   C25 H231 H232
CONECT      C24    3 N1   C25  C26
CONECT      C25    3 C23  C24  C27
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      C30    3 C22  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  S33  H32
CONECT      S33    2 C32  C34
CONECT      C34    3 C30  S33  C35
CONECT      C35    3 C34  O36  O37
CONECT      O36    2 C35  H36
CONECT      O37    1 C35
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H36    1 O36
END   
HET    DN2             70
HETSYN     DN2 PEPTIDOMIMETIC INHIBITOR
HETNAM     DN2 3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)-CARBOXY(HYDROXY)MET
HETNAM   2 DN2 HYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}A
HETNAM   3 DN2 MINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHE
HETNAM   4 DN2 NE-2-CARBOXYLIC ACID
FORMUL      DN2    C26 H31 F2 N3 O7 S1

RESIDUE   DN3     42
CONECT      O14    1 C13
CONECT      C13    3 O14  C15  N12
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H1
CONECT      C17    3 C16  C18  H2
CONECT      C18    3 C17  C19  H3
CONECT      C19    3 C18  C21  C20
CONECT      C21    4 C19  N22  H4   H5
CONECT      N22    3 C21  C23  C24
CONECT      C23    4 N22  H7   H8   H9
CONECT      C24    4 N22  H10  H11  H12
CONECT      C20    3 C15  C19  H13
CONECT      N12    3 C13  C10  H14
CONECT      C10    3 N12  C11  C9
CONECT      C11    3 C10  C6   H15
CONECT      C6     3 C11  C7   C2
CONECT      C7     3 C6   C8   H16
CONECT      C8     3 C7   C9   H17
CONECT      C9     3 C10  C8   H18
CONECT      C2     3 C6   N1   N3
CONECT      N1     3 C2   N5   H19
CONECT      N5     2 N1   N4
CONECT      N4     2 N5   N3
CONECT      N3     2 C2   N4
CONECT      H1     1 C16
CONECT      H2     1 C17
CONECT      H3     1 C18
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C20
CONECT      H14    1 N12
CONECT      H15    1 C11
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 N1
END   
HET    DN3             42
HETNAM     DN3 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl
HETNAM   2 DN3 ]benzamide
FORMUL      DN3    C17 H18 N6 O1

RESIDUE   DN4     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H1
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H2   H3
CONECT      C4B    4 C5B  O4B  C3B  H4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H5
CONECT      O3B    2 C3B  H6
CONECT      C2B    4 C3B  O2B  C1B  H7
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H8
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H9
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  H10  H11
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H12
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D  H14  H15
CONECT      C4D    4 C5D  O4D  C3D  H16
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H17
CONECT      O3D    2 C3D  H18
CONECT      C2D    4 C3D  O2D  C1D  H19
CONECT      O2D    2 C2D  H20
CONECT      C1D    4 O4D  C2D  N1N  H21
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H22
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  O8N
CONECT      O7N    1 C7N
CONECT      C4N    3 C3N  C5N  H23
CONECT      C5N    3 C4N  C6N  H24
CONECT      C6N    3 N1N  C5N  H25
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B  H26
CONECT      O3X    2 P2B  H27
CONECT      O8N    2 C7N  H28
CONECT      H1     1 O2A
CONECT      H2     1 C5B
CONECT      H3     1 C5B
CONECT      H4     1 C4B
CONECT      H5     1 C3B
CONECT      H6     1 O3B
CONECT      H7     1 C2B
CONECT      H8     1 C1B
CONECT      H9     1 C8A
CONECT      H10    1 N6A
CONECT      H11    1 N6A
CONECT      H12    1 C2A
CONECT      H14    1 C5D
CONECT      H15    1 C5D
CONECT      H16    1 C4D
CONECT      H17    1 C3D
CONECT      H18    1 O3D
CONECT      H19    1 C2D
CONECT      H20    1 O2D
CONECT      H21    1 C1D
CONECT      H22    1 C2N
CONECT      H23    1 C4N
CONECT      H24    1 C5N
CONECT      H25    1 C6N
xxCONECT      H26    1 O2X
xxCONECT      H27    1 O3X
CONECT      H28    1 O8N
END   
HET    DN4             75
HETSYN     DN4 Nicotinic acid adenine dinucleotide phosphate
HETNAM     DN4 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos
HETNAM   2 DN4 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,
HETNAM   3 DN4 3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxida
HETNAM   4 DN4 nyl)oxolan-2-yl]methyl phosphate
FORMUL      DN4    C21 H27 N6 O18 P3

RESIDUE   DN6     34
CONECT      F24    1 C7
CONECT      C7     4 F24  F22  F23  C6
CONECT      F22    1 C7
CONECT      F23    1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H2
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C8     3 C4   O21  N9
CONECT      O21    1 C8
CONECT      N9     3 C8   C10  H5
CONECT      C10    3 N9   C15  C11
CONECT      C15    3 C10  C14  H6
CONECT      C14    3 C15  C13  H7
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C13  C11  C16
CONECT      C11    3 C10  C12  H9
CONECT      C16    3 C12  N20  N17
CONECT      N20    3 C16  N19  H10
CONECT      N19    2 N20  N18
CONECT      N18    2 N19  N17
CONECT      N17    2 C16  N18
CONECT      H1     1 C1
CONECT      H2     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 N9
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C11
CONECT      H10    1 N20
END   
HET    DN6             34
HETNAM     DN6 N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benza
HETNAM   2 DN6 mide
FORMUL      DN6    C15 H10 F3 N5 O1

RESIDUE   DN8     31
CONECT      O21    1 C7
CONECT      C7     3 O21  C4   N8
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   BR1  C1
CONECT      BR1    1 C6
CONECT      C1     3 C2   C6   H4
CONECT      N8     3 C7   C9   H5
CONECT      C9     3 N8   C14  C10
CONECT      C14    3 C9   C13  H6
CONECT      C13    3 C14  C12  H7
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  C15
CONECT      C10    3 C9   C11  H9
CONECT      C15    3 C11  N19  N16
CONECT      N19    3 C15  N18  H10
CONECT      N18    2 N19  N17
CONECT      N17    2 N18  N16
CONECT      N16    2 C15  N17
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C1
CONECT      H5     1 N8
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 N19
END   
HET    DN8             31
HETNAM     DN8 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
FORMUL      DN8    C14 H10 Br1 N5 O1

RESIDUE   DNA     23
CONECT      O1A    1 C1J
CONECT      O1B    2 C1J HO1B
CONECT      O1C    2 C1K HO1C
CONECT      O1D    2 C1M HO1D
CONECT      C1E    3 C1F  C1G  H1E
CONECT      C1F    3 C1E  C1H  H1F
CONECT      C1G    3 C1E  C1N  H1G
CONECT      C1H    3 C1F  C1O  H1H
CONECT      C1I    3 C1K  C1L  H1I
CONECT      C1J    3 O1A  O1B  C1L
CONECT      C1K    3 O1C  C1I  C1N
CONECT      C1L    3 C1I  C1J  C1M
CONECT      C1M    3 O1D  C1L  C1O
CONECT      C1N    3 C1G  C1K  C1O
CONECT      C1O    3 C1H  C1M  C1N
CONECT     HO1B    1 O1B
CONECT     HO1C    1 O1C
CONECT     HO1D    1 O1D
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
END   
HET    DNA             23
HETSYN     DNA 1,4-dihydroxynaphthalene-2-carboxylic acid
HETNAM     DNA 1,4-dihydroxy-2-naphthoic acid
FORMUL      DNA    C11 H8 O4

RESIDUE   DNB     34
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  N4'  C1   H1'
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   N3   C2
CONECT      N3     3 C3   HN3 HN3A
CONECT      C2     3 C1   C3   H2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     HN4'    1 N4'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H2     1 C2
CONECT      N4     3 C4   HN4 HN4A
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    DNB             34
HETSYN     DNB Diaminophenyl iminoribitol
HETNAM     DNB (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)py
HETNAM   2 DNB rrolidine-3,4-diol
FORMUL      DNB    C11 H17 N3 O3

RESIDUE   DNC     18
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   O3   O4
CONECT      O3     1 N1
CONECT      O4     1 N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   C6
CONECT      N2     3 C5   O5   O6
CONECT      O5     1 N2
CONECT      O6     1 N2
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    DNC             18
HETNAM     DNC 3,5-DINITROCATECHOL
FORMUL      DNC    C6 H4 N2 O6

RESIDUE   DND     71
CONECT      PN     4 O11  O12  O3P  O5D
CONECT      O11    1 PN
CONECT      O12    2 PN  HPNO
CONECT      O3P    2 PN   PA
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5N1 H5N2
CONECT      C4D    4 C5D  O4D  C3D H4N1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3NC
CONECT      O3D    2 C3D H3NO
CONECT      C2D    4 C3D  O2D  C1D  H2B
CONECT      O2D    2 C2D H2'O
CONECT      C1D    4 O4D  C2D  N1N H1NC
CONECT      N1N    3 C1D  C6N  C2N
CONECT      C6N    3 N1N  C5N H6NC
CONECT      C5N    3 C6N  C4N H5NC
CONECT      C4N    3 C5N  C3N H4NC
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    3 N1N  C3N H2NC
CONECT      C7N    3 C3N  O7N  O8N
CONECT      O7N    2 C7N H7NO
CONECT      O8N    1 C7N
CONECT      PA     4 O3P  O13  O14  O5B
CONECT      O13    1 PA
CONECT      O14    2 PA  HPAO
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  HB4
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B H3AC
CONECT      O3B    2 C3B  HB3
CONECT      C2B    4 C3B  O2B  C1B  HB2
CONECT      O2B    2 C2B  HBO
CONECT      C1B    4 O4B  C2B  N9A  HB1
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H2AC
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A H8AC
CONECT      N6A    3 C6A HN61 HN62
xxCONECT     HPNO    1 O12
CONECT     H5N1    1 C5D
CONECT     H5N2    1 C5D
CONECT     H4N1    1 C4D
CONECT     H3NC    1 C3D
CONECT     H3NO    1 O3D
CONECT      H2B    1 C2D
CONECT     H2'O    1 O2D
CONECT     H1NC    1 C1D
CONECT     H6NC    1 C6N
CONECT     H5NC    1 C5N
CONECT     H4NC    1 C4N
CONECT     H2NC    1 C2N
CONECT     H7NO    1 O7N
xxCONECT     HPAO    1 O14
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      HB4    1 C4B
CONECT     H3AC    1 C3B
CONECT      HB3    1 O3B
CONECT      HB2    1 C2B
CONECT      HBO    1 O2B
CONECT      HB1    1 C1B
CONECT     H2AC    1 C2A
CONECT     H8AC    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
END   
HET    DND             71
HETSYN     DND DEAMIDO-NAD+
HETNAM     DND NICOTINIC ACID ADENINE DINUCLEOTIDE
FORMUL      DND    C21 H27 N6 O15 P2 1+

RESIDUE   DNE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HO1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HO1    1 OXT
END   
HET    DNE             22
HETNAM     DNE D-NORLEUCINE
FORMUL      DNE    C6 H13 N1 O2

RESIDUE   DNF     17
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DNF             17
HETNAM     DNF 2,4-DINITROPHENOL
FORMUL      DNF    C6 H4 N2 O5

RESIDUE   DNG     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   H
CONECT      O      1 C
CONECT      C1     3 N    O1   HC1
CONECT      O1     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HC1    1 C1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HXT    1 OXT
END   
HET    DNG             24
HETNAM     DNG N-FORMYL-D-NORLEUCINE
FORMUL      DNG    C7 H13 N1 O3

RESIDUE   DNH     22
CONECT      C7     4 C8   C5   H71  H72
CONECT      C8     4 C7   C6   H81  H82
CONECT      C3     4 C4   C5   N1   H3
CONECT      C4     4 C3   C6   N2   H4
CONECT      C5     4 C7   C3   H51  H52
CONECT      C6     4 C8   C4   H61  H62
CONECT      N1     3 C3   H11  H12
CONECT      N2     3 C4   H21  H22
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    DNH             22
HETNAM     DNH 1R,2R-DIAMINOCYCLOHEXANE
FORMUL      DNH    C6 H14 N2

RESIDUE   DNJ     24
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN5    1 N5
END   
HET    DNJ             24
HETNAM     DNJ 1-DEOXY-NOJIRIMYCIN
FORMUL      DNJ    C6 H13 N1 O4

RESIDUE   DNL     21
CONECT      CA     4 C    CB   HA2  HA
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      HA2    1 CA
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    DNL             21
HETSYN     DNL ALPHA-DEAMINO-LYSINAL
HETNAM     DNL 6-AMINO-HEXANAL
FORMUL      DNL    C6 H13 N1 O1

RESIDUE   DNM     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      1 C
CONECT      C1     4 N    H1   H1A  H1B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN     1 N
CONECT      HXT    1 OXT
END   
HET    DNM             25
HETNAM     DNM N-methyl-D-norleucine
FORMUL      DNM    C7 H15 N1 O2

RESIDUE   DNN     33
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7  HN71 HN72
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DNN             33
HETNAM     DNN 7,8-DIAMINO-NONANOIC ACID
FORMUL      DNN    C9 H20 N2 O2

RESIDUE   DNO     24
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    DNO             24
HETNAM     DNO D-mannose
FORMUL      DNO    C6 H12 O6

RESIDUE   DNP     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     4 CB   HG1  HG2  HG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HG3    1 NG
CONECT      HXT    1 OXT
END   
HET    DNP             16
HETNAM     DNP 3-AMINO-ALANINE
FORMUL      DNP    C3 H9 N2 O2 1+

RESIDUE   DNQ     20
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      C1     3 O1   C2   N1
CONECT      C2     3 O2   C1   N2
CONECT      N1     2 C1   C3
CONECT      N2     2 C2   C4
CONECT      C3     3 N1   C4   C5
CONECT      C4     3 N2   C3   C6
CONECT      C5     3 C3   C7   H51
CONECT      C6     3 C4   C8   H61
CONECT      C7     3 C5   C8   N3
CONECT      C8     3 C6   C7   N4
CONECT      N3     3 C7   O3   O5
CONECT      N4     3 C8   O4   O6
CONECT      O3     1 N3
CONECT      O4     1 N4
CONECT      O5     1 N3
CONECT      O6     1 N4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    DNQ             20
HETSYN     DNQ DNQX
HETNAM     DNQ 6,7-DINITROQUINOXALINE-2,3-DIONE
FORMUL      DNQ    C8 H2 N4 O6

RESIDUE   DNR     35
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DNR             35
HETNAM     DNR 2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
FORMUL      DNR    C9 H15 N3 O7 P1 1+

RESIDUE   DNS     51
CONECT      C1     4 N1  H11A  H12  H13
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     3 N1   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   S    C9
CONECT      S      4 C8   OA   OB   NZ
CONECT      OA     1 S
CONECT      OB     1 S
CONECT      NZ     3 S    CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C3   C7   C11
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    DNS             51
HETSYN     DNS DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE
HETNAM     DNS N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE
FORMUL      DNS    C18 H25 N3 O4 S1

RESIDUE   DNT     38
CONECT      C13    4 C12 H131 H132 H133
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C10  C6   H7
CONECT      C10    4 C7  H101 H102 H103
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C6   C4   H5
CONECT      N4     3 C4   O61  O41
CONECT      O61    1 N4
CONECT      O41    1 N4
CONECT      N6     3 C2   O62  O42
CONECT      O62    1 N6
CONECT      O42    1 N6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    DNT             38
HETNAM     DNT 2-[1-METHYLHEXYL]-4,6-DINITROPHENOL
FORMUL      DNT    C13 H18 N2 O5

RESIDUE   DNX     17
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O31  O32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O31    1 N3
CONECT      O32    1 N3
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    DNX             17
HETNAM     DNX 3,4-dinitrophenol
FORMUL      DNX    C6 H4 N2 O5

RESIDUE   DO2     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   O4   O5
CONECT      CE     3 CD   OE1  HE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OE1    1 CE
CONECT      OXT    1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      O4     2 CD   H10
CONECT      O5     2 CD   H11
CONECT      HE     1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H10    1 O4
CONECT      H11    1 O5
END   
HET    DO2             23
HETNAM     DO2 5,5-dihydroxy-6-oxo-L-norleucine
FORMUL      DO2    C6 H11 N1 O5

RESIDUE   DO3     60
CONECT      N1     3 C1   C8   C10
CONECT      N2     3 C2   C3   C12
CONECT      N3     3 C4   C5   C14
CONECT      N4     3 C6   C7   C16
CONECT      O1     2 C9   HO1
CONECT      O3     2 C11  HO3
CONECT      O5     2 C13  HO5
CONECT      O7     2 C15  HO7
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     4 N2   C1  HC21 HC22
CONECT      C3     4 N2   C4  HC31 HC32
CONECT      C4     4 N3   C3  HC41 HC42
CONECT      C5     4 N3   C6  HC51 HC52
CONECT      C6     4 N4   C5  HC61 HC62
CONECT      C7     4 N4   C8  HC71 HC72
CONECT      C8     4 N1   C7  HC81 HC82
CONECT      C9     3 O1   C10  O2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C11    3 O3   C12  O4
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    3 O5   C14  O6
CONECT      C14    4 N3   C13 H141 H142
CONECT      C15    4 O7   C16  C17  HA
CONECT      C16    4 N4   C15 H161 H162
CONECT      C17    4 C15 H171 H172 H173
CONECT      O2     1 C9
CONECT      O4     1 C11
CONECT      O6     1 C13
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    DO3             60
HETNAM     DO3 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECAN
HETNAM   2 DO3 E 1,4,7-TRIACETIC ACID
FORMUL      DO3    C17 H32 N4 O7

RESIDUE   DO4     15
CONECT      O3     1 C5
CONECT      C5     3 O3   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C3   O5   C1
CONECT      O5     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    DO4             15
HETNAM     DO4 2,5-DIOXOPENTANOIC ACID
FORMUL      DO4    C5 H6 O4

RESIDUE   DO8     35
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O    H81  H82
CONECT      P1     4 O2P  O3P  O    O1P
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O      2 C8   P1
CONECT      O1P    1 P1
CONECT      O2     2 C2   HO2
CONECT      H1A    1 O1A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO2    1 O2
END   
HET    DO8             35
HETNAM     DO8 3-DEOXY-D-MANNO-2-OCTULOSONATE-8-PHOSPHATE
FORMUL      DO8    C8 H15 O11 P1

RESIDUE   DOA     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   HA1  HA2
CONECT      C2     4 CA   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   CA2 H101 H102
CONECT      CA2    4 C10  C   HA21 HA22
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HXT    1 OXT
END   
HET    DOA             40
HETNAM     DOA 12-AMINO-DODECANOIC ACID
FORMUL      DOA    C12 H25 N1 O2

RESIDUE   DOB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    DOB             17
HETNAM     DOB 2,4-DIHYDROXYBENZOIC ACID
FORMUL      DOB    C7 H6 O4

RESIDUE   DOC     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DOC             33
HETNAM     DOC 2',3'-DIDEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      DOC    C9 H14 N3 O6 P1

RESIDUE   DOD      3
CONECT      O      2 D1   D2
CONECT      D1     1 O
CONECT      D2     1 O
END   
HET    DOD              3
HETNAM     DOD DEUTERATED WATER
FORMUL      DOD    O1

RESIDUE   DOE     84
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C25  N5   O9
CONECT      C25    4 C24  S1  H251 H252
CONECT      C26    4 C27  S1  H261 H262
CONECT      C27    4 C26  O10 H271 H272
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  C24  HN5
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO1
CONECT      O5     1 C14
CONECT      O6     2 C14  HO4
CONECT      O7     1 C16
CONECT      O8     2 C16  HO3
CONECT      O9     1 C24
CONECT      O10    2 C27  H10
CONECT      S1     2 C25  C26
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN5    1 N5
CONECT      H10    1 O10
CONECT      HO1    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O8
CONECT      HO4    1 O6
END   
HET    DOE             84
HETNAM     DOE (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4
HETNAM   2 DOE ,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE
FORMUL      DOE    C27 H41 N5 O10 S1

RESIDUE   DOF     71
CONECT      C1     4 C2   C17  N1   HC1
CONECT      C2     4 C1   N2  HC21 HC22
CONECT      C3     4 C4   N2  HC31 HC32
CONECT      C4     4 C3   N3  HC41 HC42
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      C6     4 C5   N4  HC61 HC62
CONECT      C7     4 C8   N4  HC71 HC72
CONECT      C8     4 C7   N1  HC81 HC82
CONECT      C9     4 C10  N1  HC91 HC92
CONECT      C10    3 C9   O1   O2
CONECT      C11    4 C12  N2  H111 H112
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C14  N3  H131 H132
CONECT      C14    3 C13  O5   O6
CONECT      C15    4 C16  N4  H151 H152
CONECT      C16    3 C15  O7   O8
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N5
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C1   C8   C9
CONECT      N2     3 C2   C3   C11
CONECT      N3     3 C4   C5   C13
CONECT      N4     3 C6   C7   C15
CONECT      N5     3 C21  O9   O10
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      O3     1 C12
CONECT      O4     2 C12  HO3
CONECT      O5     1 C14
CONECT      O6     2 C14  HO1
CONECT      O7     1 C16
CONECT      O8     2 C16  HO4
CONECT      O9     1 N5
CONECT      O10    1 N5
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO1    1 O6
CONECT      HO2    1 O2
CONECT      HO3    1 O4
CONECT      HO4    1 O8
END   
HET    DOF             71
HETNAM     DOF (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,
HETNAM   2 DOF N',N'',N'''-TETRAACETATE
FORMUL      DOF    C23 H33 N5 O10

RESIDUE   DOG     62
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 H12O
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C8   C11  C10  HC9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C10    4 C9   C19  C5   C1
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   O32  C2   HC3
CONECT      O32    2 C3  H32O
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H12    1 C12
CONECT     H12O    1 O12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     H32O    1 O32
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
END   
HET    DOG             62
HETSYN     DOG 4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCL
HETSYN   2 DOG OPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DOG DIGOXIGENIN
FORMUL      DOG    C23 H34 O5

RESIDUE   DOH     17
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   OG1  HB
CONECT      CG     3 CB   OD1  OD2
CONECT      OG1    2 CB   HG1
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HD2    1 OD2
END   
HET    DOH             17
HETNAM     DOH BETA-HYDROXY ASPARTIC ACID
FORMUL      DOH    C4 H7 N1 O5

RESIDUE   DOI     40
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      O5'    2 PA   C5'
CONECT      P6     4 O16  O26  O36  O6
CONECT      O16    1 P6
CONECT      O26    2 P6   H26
CONECT      O36    2 P6   H36
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 P6   C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
xxCONECT      H26    1 O26
xxCONECT      H36    1 O36
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    DOI             40
HETSYN     DOI 2'-DEOXY-IMP
HETNAM     DOI 9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 DOI -6-(PHOSPHONOOXY)-9H-PURINE
FORMUL      DOI    C10 H14 N4 O10 P2

RESIDUE   DOL     98
CONECT      O7     1 C6
CONECT      C6     3 O7   N5   C8
CONECT      N5     3 C6   C4   C1
CONECT      C4     4 N5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC3A
CONECT      C2     4 C3   S39  C1   HC2
CONECT      S39    4 C2   O41  O40  C42
CONECT      O41    1 S39
CONECT      O40    1 S39
CONECT      C42    4 S39  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    3 C43  C47  C45
CONECT      C47    4 N44  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C1     4 N5   C2   C37  HC1
CONECT      C8     3 C6   C12  N9
CONECT      C12    3 C8   O11 HC12
CONECT      O11    2 C12  C10
CONECT      N9     2 C8   C10
CONECT      C10    3 O11  N9   C13
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  O18  C19 HC17
CONECT      O18    2 C17 HO18
CONECT      C19    3 C17  C20 HC19
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26 HN25
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    3 C26  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    4 C29  C31  C32 HC30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  O36 HC32
CONECT      C33    4 C32  C35  C34 HC33
CONECT      C35    4 C33 H351 H352 H353
CONECT      C34    4 C33 H341 H342 H343
CONECT      O36    2 C32  C37
CONECT      C37    3 C1   O36  O38
CONECT      O38    1 C37
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC3A    1 C3
CONECT      HC2    1 C2
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HC1    1 C1
CONECT     HC12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HO18    1 O18
CONECT     HC19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN25    1 N25
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    DOL             98
HETSYN     DOL DALFOPRISTIN
HETNAM     DOL 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROP
HETNAM   2 DOL YL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23
HETNAM   3 DOL .2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8
HETNAM   4 DOL ,14,23-TETRAONE
FORMUL      DOL    C34 H50 N4 O9 S1

RESIDUE   DOM     44
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    DOM             44
HETNAM     DOM 2'-DEOXYMALTOSE
FORMUL      DOM    C12 H22 O10

RESIDUE   DON     23
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   C1E  HB2  HB3
CONECT      C1E    4 CB   C1D H1E1 H1E2
CONECT      C1D    3 C1E  O1J  C1C
CONECT      O1J    1 C1D
CONECT      C1C    4 C1D  N1B H1C1 H1C2
CONECT      N1B    2 C1C  N1A
CONECT      N1A    2 N1B H1A1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H1A1    1 N1A
END   
HET    DON             23
HETSYN     DON (S)-2-AMINO-6-DIAZENYL-5-OXOHEXANOIC ACID
HETNAM     DON 6-DIAZENYL-5-OXO-L-NORLEUCINE
FORMUL      DON    C6 H11 N3 O3

RESIDUE   DOP     56
CONECT      P      4 O1   O1'  O2   O3
CONECT      O1     2 P    C1
CONECT      O1'    2 P    C1'
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
END   
HET    DOP             56
HETNAM     DOP DIOCTYLPHOSPHATE
FORMUL      DOP    C16 H35 O4 P1

RESIDUE   DOQ     43
CONECT      OAD    1 CAQ
CONECT      CAQ    3 OAD  OAG  CAS
CONECT      OAG    2 CAQ  HAG
CONECT      CAS    4 CAQ  CAB  CAK  HAS
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAK    3 CAS  CAI  HAK
CONECT      CAI    3 CAK  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    3 CAJ  CAA  CAT
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAT    4 CAP  CAL  CB   HAT
CONECT      CAL    4 CAT  N   HAL1 HAL2
CONECT      N      3 CAL  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CAT  CA   CG   HB
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      HAG    1 OAG
CONECT      HAS    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAT    1 CAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    DOQ             43
HETSYN     DOQ (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-ME
HETSYN   2 DOQ THYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID; DO
HETSYN   3 DOQ MOIC ACID
HETNAM     DOQ (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1
HETNAM   2 DOQ ,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID
FORMUL      DOQ    C15 H21 N1 O6

RESIDUE   DOR     17
CONECT      O2     1 C2
CONECT      C2     3 O2   N1   N3
CONECT      N1     3 C2   C6   HN1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   C7   H6
CONECT      C7     3 C6   O72  O71
CONECT      O72    2 C7   H72
CONECT      O71    1 C7
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H72    1 O72
END   
HET    DOR             17
HETSYN     DOR DIHYDROOROTIC ACID
HETNAM     DOR (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
FORMUL      DOR    C5 H6 N2 O4

RESIDUE   DOS     49
CONECT      N2     3 OS   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      CG     3 ND1  CD2  HG
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 OS   C8   C12
CONECT      N26    3 OS   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 OS   C32  C36
CONECT      ND1    3 OS   CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HG     1 CG
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    DOS             49
HETNAM     DOS DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      DOS    C23 H19 N6 Os1 2+

RESIDUE   DOT     60
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG  HOG1
CONECT      O2G    1 PG
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  H2B  H2D
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOG1    1 O1G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H2B    1 N2'
CONECT      H2D    1 N2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    DOT             60
HETNAM     DOT 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE
FORMUL      DOT    C17 H21 N6 O13 P3

RESIDUE   DOX     14
CONECT      C1     4 C2   O2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   H31  H32
CONECT      C4     4 C3   O2   H41  H42
CONECT      O2     2 C1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DOX             14
HETNAM     DOX DIOXANE
FORMUL      DOX    C4 H8 O2

RESIDUE   DOY     37
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S4   C20
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C12  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C5   C13  H12 H12A
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  C20
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      C20    3 C3   N15  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C1   C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO18    1 O18
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DOY             37
HETNAM     DOY [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2
HETNAM   2 DOY H)-yl]acetic acid
FORMUL      DOY    C17 H15 N1 O3 S1

RESIDUE   DOZ     12
CONECT      ZN     2 N2   O4
CONECT      N2     3 ZN   C6   C8
CONECT      O4     2 ZN   H4
CONECT      C6     4 N2   H61  H62  H63
CONECT      C8     4 N2   H81  H82  H83
CONECT      H4     1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    DOZ             12
HETSYN     DOZ zinc hydroxide dimethylazanide
HETNAM     DOZ (dimethylamino)(hydroxy)zinc'
FORMUL      DOZ    C2 H7 N1 O1 Zn1

RESIDUE   DP0     54
CONECT      C1     4 C2   C6   C7   C8
CONECT      O1     1 C8
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C3   C4   C5
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     2 C7   C20
CONECT      C4     4 N2   C9   C10  H4
CONECT      N4     3 C8   HN4 HN4A
CONECT      C5     4 N2   C11  C12  H5
CONECT      C6     3 C1   C13  C14
CONECT      C7     3 C1   N3   C15
CONECT      C8     3 C1   O1   N4
CONECT      C9     4 C4   H9   H9A  H9B
CONECT      C10    4 C4   H10 H10A H10B
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C12    4 C5   H12 H12A H12B
CONECT      C13    3 C6   C16  H13
CONECT      C14    3 C6   C17  H14
CONECT      C15    3 C7   C18  H15
CONECT      C16    3 C13  C19  H16
CONECT      C17    3 C14  C19  H17
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C16  C17  H19
CONECT      C20    3 N3   C21  H20
CONECT      C21    3 C18  C20  H21
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    DP0             54
HETSYN     DP0 (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)bu
HETSYN   2 DP0 tanamide
HETNAM     DP0 Disopyramide
FORMUL      DP0    C21 H29 N3 O1

RESIDUE   DP1     44
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N'
CONECT      O      1 C
CONECT      N'     3 C    CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CA'  C1  HB'1 HB'2
CONECT      C1     4 CB'  N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    DP1             44
HETNAM     DP1 L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE
FORMUL      DP1    C10 H22 N8 O4

RESIDUE   DP2     52
CONECT      N1     3 O2   O3   NH1
CONECT      O2     2 N1   HO2
CONECT      O3     2 N1   HO3
CONECT      N      3 CA   C'   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   N2   O
CONECT      N2     3 C   HN21 HN22
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 N1   CZ   HH1
CONECT      NH2    2 CZ   HH2
CONECT      N'     3 CA' HN'1 HN'2
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 N    CA'  O'
CONECT      O'     1 C'
CONECT      CB'    4 CA'  CG' HB'1 HB'2
CONECT      CG'    4 CB'  CD' HG'1 HG'2
CONECT      CD'    4 CG'  CE' HD'1 HD'2
CONECT      CE'    4 CD'  NZ' HE'1 HE'2
CONECT      NZ'    3 CE' HZ'1 HZ'2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      HA'    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HE'1    1 CE'
CONECT     HE'2    1 CE'
CONECT     HZ'1    1 NZ'
CONECT     HZ'2    1 NZ'
END   
HET    DP2             52
HETSYN     DP2 D-LYSINE-D-NITROARGININE AMIDE
HETNAM     DP2 L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL
HETNAM   2 DP2 ]-L-ORNITHINAMIDE
FORMUL      DP2    C12 H28 N8 O4

RESIDUE   DP3     38
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C2'    4 N2'  C1'  H11  H12
CONECT      C1'    4 C2'  N1' H1'1 H1'2
CONECT      N1'    3 C1'  C    H1'
CONECT      C      4 N1'  CA   H1   H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   HH2
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 N1'
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
END   
HET    DP3             38
HETNAM     DP3 N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITRO
HETNAM   2 DP3 GUANIDINE
FORMUL      DP3    C8 H21 N7 O2

RESIDUE   DP4     40
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   SI
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 SI  HC71 HC72 HC73
CONECT      C8     4 SI  HC81 HC82 HC83
CONECT      SI     4 C4   C7   C8   C9
CONECT      C9     4 SI   C10  C13  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N1  H111 H112
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C9   C12 H131 H132
CONECT      N1     4 C11  C12  O1   C14
CONECT      O1     1 N1
CONECT      C14    4 N1  H141 H142 H143
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DP4             40
HETNAM     DP4 (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidine 1-
HETNAM   2 DP4 oxide
FORMUL      DP4    C14 H23 N1 O1 Si1

RESIDUE   DP5     66
CONECT      C1A    4 C2A  O5A  S4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  S4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      S4A    2 C4A HS4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O5B  S4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  S4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      S4B    2 C1A  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    4 C2C  S1C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  S4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      S1C    2 C1C HS1C
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      S4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HS4A    1 S4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HS1C    1 S1C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
END   
HET    DP5             66
HETNAM     DP5 1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMER
HETNAM   2 DP5 CAPTO-BETA-D-GLUCOPYRANOSYL-(1-4)-S-1,4-DIMERCAPTO-BETA
HETNAM   3 DP5 -D-GLUCOPYRANOSE
FORMUL      DP5    C18 H32 O12 S4

RESIDUE   DP6     32
CONECT      C3A    4 C3  H3A1 H3A2 H3A3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 C3  HO3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      PB     4 O1B  O2B  O3B  O6
CONECT      O6     2 PB   PA
CONECT      PA     4 O1A  O2A  O6   O5
CONECT      O5     2 PA   C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C3A  O3A  C4   C2
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
xxCONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    DP6             32
HETNAM     DP6 (3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]
HETNAM   2 DP6 OXY}-3-METHYLPENTANOIC ACID
FORMUL      DP6    C6 H14 O10 P2

RESIDUE   DP7     66
CONECT      C1     4 B2   C3   N1   H1
CONECT      B2     3 C1   O1   O2
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N2   H51  H52
CONECT      C6     3 N2   N3   N4
CONECT      C7     4 C8   C9   N5   H7
CONECT      C8     3 C7   N1   O3
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  N5  H111 H112
CONECT      C12    3 C14  N5   O4
CONECT      C13    4 C14  C21 H131 H132
CONECT      C14    4 C12  C13  N6   H14
CONECT      C15    3 C16  N6   O5
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C1   C8   HN1
CONECT      N2     3 C5   C6   HN2
CONECT      N3     3 C6  HN31 HN32
CONECT      N4     2 C6   HN4
CONECT      N5     3 C7   C11  C12
CONECT      N6     3 C14  C15  HN6
CONECT      O1     2 B2   HO1
CONECT      O2     2 B2   HO2
CONECT      O3     1 C8
CONECT      O4     1 C12
CONECT      O5     1 C15
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    DP7             66
HETNAM     DP7 AC-(D)PHE-PRO-BOROARG-OH
FORMUL      DP7    C21 H33 B1 N6 O5

RESIDUE   DP9     45
CONECT      NH2    2 CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    3 CZ   NO   HH1
CONECT      NO     3 NH1  O2   O3
CONECT      O2     1 NO
CONECT      O3     1 NO
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N2'
CONECT      O      1 C
CONECT      N2'    3 C    CG'  H2'
CONECT      CG'    4 N2'  CD'  CB'  HG'
CONECT      CD'    4 CG'  N'  HD'1 HD'2
CONECT      N'     3 CD'  CA'  HN'
CONECT      CA'    4 N'   C'   CB'  HA'
CONECT      C'     3 CA'  O'   N1'
CONECT      O'     1 C'
CONECT      N1'    3 C'  H1'1 H1'2
CONECT      CB'    4 CG'  CA' HB'1 HB'2
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HNE    1 NE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2'    1 N2'
CONECT      HG'    1 CG'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT      HN'    1 N'
CONECT      HA'    1 CA'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
END   
HET    DP9             45
HETNAM     DP9 L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE
FORMUL      DP9    C11 H22 N8 O4

RESIDUE   DPA     34
CONECT      C1     3 C2   O1   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N7
CONECT      C8     3 C9   N7   O8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9  H101 H102
CONECT      C11    4 O4  H111 H112 H113
CONECT      C12    4 O5  H121 H122 H123
CONECT      C13    4 O9  H131 H132 H133
CONECT      N7     3 C7   C8   HN7
CONECT      O1     1 C1
CONECT      O4     2 C4   C11
CONECT      O5     2 C5   C12
CONECT      O8     1 C8
CONECT      O9     2 C9   C13
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN7    1 N7
END   
HET    DPA             34
HETNAM     DPA 4,5-DIMETHOXY-N-(2'-METHOXYPROPENOYL ANTHRANILATE)
FORMUL      DPA    C13 H15 N1 O5

RESIDUE   DPB     47
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   C6'
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C2     3 N1   N3   O2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   C5M
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  C6'
CONECT      C6'    4 C7   O5'  O3'  P
CONECT      O3'    2 C3'  C6'
CONECT      P      4 C6'  OP2  OP1  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DPB             47
HETSYN     DPB DPB-T
HETNAM     DPB (S)-1-[2'-DEOXY-3',5'-O-(1-PHOSPHONO)BENZYLIDENE-B-D-TH
HETNAM   2 DPB REO-PENTOFURANOSYL]THYMINE
FORMUL      DPB    C17 H19 N2 O8 P1

RESIDUE   DPC     55
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81  CG  H821 H822
CONECT      CG     3 C82  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4  HNE1 HNE2
CONECT      HO1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    DPC             55
HETNAM     DPC 5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,
HETNAM   2 DPC 6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DPC    C20 H27 N3 O5

RESIDUE   DPD     86
CONECT      C11    3 C12  C16  C1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    3 C22  C26  C1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C1     4 C11  C21  C2   H1
CONECT      C2     4 C1   C3  H22A  H21
CONECT      C3     4 C2   N4  H32A  H31
CONECT      N4     3 C3   C5   H4
CONECT      C5     4 N4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   N8   H72  H71
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C19  C31  H9
CONECT      C19    4 C9  H193 H192 H191
CONECT      C31    3 C9   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O3
CONECT      C34    3 C33  C35  O4
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      O3     2 C33  C41
CONECT      C41    4 O3   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43 H443 H442 H441
CONECT      O4     2 C34  C51
CONECT      C51    4 O4   C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54 H532 H531
CONECT      C54    4 C53 H543 H542 H541
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT     H32A    1 C3
CONECT      H31    1 C3
CONECT      H4     1 N4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT     H532    1 C53
CONECT     H531    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
END   
HET    DPD             86
HETNAM     DPD N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL
HETNAM   2 DPD )-ETHYL]-PROPYLENEDIAMINE
FORMUL      DPD    C34 H48 N2 O2

RESIDUE   DPE     42
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      P      4 C1   O1P  O2P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    CM
CONECT      CM     4 O2P  HM1  HM2  HM3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HP1    1 P
END   
HET    DPE             42
HETNAM     DPE N-UNDECANYLPHOSPHONATE METHYL ESTER GROUP
FORMUL      DPE    C12 H27 O2 P1

RESIDUE   DPF     20
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C4   H11  H12
CONECT      C4     4 C1   H41  H42  H43
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    DPF             20
HETNAM     DPF DIETHYL HYDROGEN PHOSPHATE
FORMUL      DPF    C4 H11 O4 P1

RESIDUE   DPG    155
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O6   H41  H42
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C11    4 C12  O1  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H541 H542 H543
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 C4   P1
CONECT      O7     2 C5   HO7
CONECT      O8     2 C6   P2
CONECT      O9     1 P2
CONECT      O10    2 P2   HO0
CONECT      O11    2 P2   HO1
CONECT      P1     4 O3   O4   O5   O6
CONECT      P2     4 O8   O9   O10  O11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
xxCONECT      HO5    1 O5
CONECT      HO7    1 O7
xxCONECT      HO0    1 O10
xxCONECT      HO1    1 O11
END   
HET    DPG            155
HETSYN     DPG DPHPG
HETNAM     DPG PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-TETRAMETHYL-HEXADECY
HETNAM   2 DPG LOXY)-PROPYL ESTER 2-HYDROXO-3-PHOSPHONOOXY-PROPYL ESTE
HETNAM   3 DPG R
FORMUL      DPG    C46 H96 O11 P2

RESIDUE   DPH     24
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      CA     4 CM   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    DPH             24
HETNAM     DPH DEAMINO-METHYL-PHENYLALANINE
FORMUL      DPH    C10 H12 O2

RESIDUE   DPJ     20
CONECT      O4     2 P2   HO4
CONECT      P2     4 O4   S1   O3   O5
CONECT      S1     1 P2
CONECT      O3     2 P2   C7
CONECT      C7     4 O3   C9   H71  H72
CONECT      C9     4 C7   H91  H92  H93
CONECT      O5     2 P2   C6
CONECT      C6     4 O5   C8   H61  H62
CONECT      C8     4 C6   H81  H82  H83
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    DPJ             20
HETNAM     DPJ O,O-DIETHYL HYDROGEN THIOPHOSPHATE
FORMUL      DPJ    C4 H11 O3 P1 S1

RESIDUE   DPK     33
CONECT      C12    3 C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C10  C9N  C8
CONECT      C9N    4 N9  H9N1 H9N2 H9N3
CONECT      C8     4 N9   C8C  C7   H8
CONECT      C8C    4 C8  H8C1 H8C2 H8C3
CONECT      C7     4 C8   C1  H7C1 H7C2
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H9N3    1 C9N
CONECT      H8     1 C8
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    DPK             33
HETSYN     DPK N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMI
HETSYN   2 DPK NE
HETNAM     DPK DEPRENYL
FORMUL      DPK    C13 H19 N1

RESIDUE   DPL     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   OG1
CONECT      CD     4 N    CG   HD3  HD2
CONECT      OG1    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HXT    1 OXT
END   
HET    DPL             16
HETNAM     DPL 4-OXOPROLINE
FORMUL      DPL    C5 H7 N1 O3

RESIDUE   DPM     54
CONECT      C1A    3 C2A  CHA  NA
CONECT      C2A    3 C1A  C3A  C5A
CONECT      C3A    3 C2A  C4A  C7A
CONECT      C4A    3 C3A  NA   CHB
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O1A  O2A
CONECT      C7A    4 C3A  C8A H7A1 H7A2
CONECT      C8A    4 C7A  C9A H8A1 H8A2
CONECT      C9A    3 C8A  O3A  O4A
CONECT      CHA    4 C1A HCA1 HCA2 HCA3
CONECT      NA     3 C1A  C4A  H10
CONECT      O1A    1 C6A
CONECT      O2A    2 C6A HOA2
CONECT      O3A    1 C9A
CONECT      O4A    2 C9A HOA4
CONECT      C1B    3 C2B  CHB  NB
CONECT      C2B    3 C1B  C3B  C5B
CONECT      C3B    3 C2B  C4B  C7B
CONECT      C4B    3 C3B  NB  H4B1
CONECT      C5B    4 C2B  C6B H5B1 H5B2
CONECT      C6B    3 C5B  O1B  O2B
CONECT      C7B    4 C3B  C8B H7B1 H7B2
CONECT      C8B    4 C7B  C9B H8B1 H8B2
CONECT      C9B    3 C8B  O3B  O4B
CONECT      CHB    4 C4A  C1B HCB1 HCB2
CONECT      NB     3 C1B  C4B  H22
CONECT      O1B    1 C6B
CONECT      O2B    2 C6B HOB2
CONECT      O3B    1 C9B
CONECT      O4B    2 C9B HOB4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     HCA1    1 CHA
CONECT     HCA2    1 CHA
CONECT     HCA3    1 CHA
CONECT      H10    1 NA
CONECT     HOA2    1 O2A
CONECT     HOA4    1 O4A
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     HCB1    1 CHB
CONECT     HCB2    1 CHB
CONECT      H22    1 NB
CONECT     HOB2    1 O2B
CONECT     HOB4    1 O4B
END   
HET    DPM             54
HETSYN     DPM DIPYRROMETHANE COFACTOR
HETNAM     DPM 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H
HETNAM   2 DPM -pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]p
HETNAM   3 DPM ropanoic acid
FORMUL      DPM    C20 H24 N2 O8

RESIDUE   DPN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    DPN             23
HETNAM     DPN D-PHENYLALANINE
FORMUL      DPN    C9 H11 N1 O2

RESIDUE   DPO      9
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     2 P1   P2
CONECT      P2     4 O4   O5   O6   O7
CONECT      O5     1 P2
CONECT      O6     1 P2
CONECT      O7     1 P2
END   
HET    DPO              9
HETNAM     DPO DIPHOSPHATE
FORMUL      DPO    O7 P2 4-

RESIDUE   DPP     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   NG   HB2  HB3
CONECT      NG     3 CB   HG1  HG2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HXT    1 OXT
END   
HET    DPP             15
HETNAM     DPP DIAMINOPROPANOIC ACID
FORMUL      DPP    C3 H8 N2 O2

RESIDUE   DPQ     25
CONECT      OE2    1 CE2
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 OE2  CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    DPQ             25
HETNAM     DPQ (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROP
HETNAM   2 DPQ ANOIC ACID
FORMUL      DPQ    C9 H11 N1 O4

RESIDUE   DPR     17
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    DPR             17
HETNAM     DPR D-PROLINE
FORMUL      DPR    C5 H9 N1 O2

RESIDUE   DPS     65
CONECT      N1     3 C1   C15  C18
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      N7     3 C23  C27  HN7
CONECT      C8     4 N    C20  C9   H8
CONECT      C10    3 C12  C19  H10
CONECT      C11    4 C7   C13  C16  H11
CONECT      C12    3 C10  C14  H12
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 N1   C2   C6
CONECT      C6     3 C5   C1   H6
CONECT      S      4 C4   O1   O2   N
CONECT      C7     4 C11  C18  H71  H72
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 N1   C13 H151 H152
CONECT      C18    4 N1   C7  H181 H182
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C11  C14  C17
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C10  C17  H19
CONECT      N      3 C8   S    HN
CONECT      C20    4 C8   C28 H201 H202
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N7   C22  C24
CONECT      C24    3 C23  C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 C20  C24  C27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN     1 N
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO4    1 O4
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    DPS             65
HETNAM     DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZEN
HETNAM   2 DPS ESULFONYLAMINO]-PROPIONIC ACID
FORMUL      DPS    C28 H29 N3 O4 S1

RESIDUE   DPT     28
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C11
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  C1A
CONECT      C1A    3 N1   C4A  C10
CONECT      C11    4 C4  H111 H112 H113
CONECT      C12    4 C7  H121 H122 H123
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DPT             28
HETNAM     DPT 4,7-DIMETHYL-[1,10]PHENANTHROLINE
FORMUL      DPT    C14 H12 N2

RESIDUE   DPU     41
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    2 C    HO1
CONECT      OI2    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE   CH   N1   HZ
CONECT      CH     4 CZ   CS   N2   HH
CONECT      CS     4 CH   HS1  HS2  HS3
CONECT      N1     3 CZ   CN1  HN1
CONECT      N2     3 CH  HN21 HN22
CONECT      CN1    3 N1   O12  O1B
CONECT      O12    1 CN1
CONECT      O2B    1 PB
CONECT      PB     4 O2B  O1B  O3B  O2A
CONECT      O1B    2 CN1  PB
CONECT      O3B    2 PB   HO3
CONECT      O2A    2 PB   HO2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 OI1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ     1 CZ
CONECT      HH     1 CH
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      HO3    1 O3B
xxCONECT      HO2    1 O2A
END   
HET    DPU             41
HETNAM     DPU MIXED CARBAMIC PHOSPHORIC ACID ANHYDRIDE OF 7,8-DIAMINO
HETNAM   2 DPU NONANIC ACID
FORMUL      DPU    C10 H21 N2 O7 P1

RESIDUE   DPV     61
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C15  H3   H3A
CONECT      C4     4 C5   O4P  H4   H4A
CONECT      C5     4 N    C4   H5   H5A
CONECT      C6     4 N    H6   H6A  H6B
CONECT      C7     4 N    H7   H7A  H7B
CONECT      C8     4 N    H8   H8A  H8B
CONECT      C15    4 C3   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O1P    1 P
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O2P    1 P
CONECT      O3P    2 P    C1
CONECT      O4P    2 P    C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    DPV             61
HETSYN     DPV dodecylphosphocholine
HETNAM     DPV dodecyl 2-(trimethylammonio)ethyl phosphate
FORMUL      DPV    C17 H38 N1 O4 P1

RESIDUE   DPW     55
CONECT      C1     4 N    H1   H1A  H1B
CONECT      C2     4 N    H2   H2A  H2B
CONECT      C3     4 N    H3   H3A  H3B
CONECT      C4     4 C5   N    H4   H4A
CONECT      C5     4 C4   O1   H5   H5A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C6     4 C7   O2   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      O3     1 P
CONECT      P      4 O3   O4   O1   O2
CONECT      O4     1 P
CONECT      O1     2 C5   P
CONECT      N      4 C1   C2   C3   C4
CONECT      O2     2 C6   P
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    DPW             55
HETNAM     DPW decyl 2-trimethylazaniumylethyl phosphate
FORMUL      DPW    C15 H34 N1 O4 P1

RESIDUE   DPX     46
CONECT      C4     3 C5   C15  N3
CONECT      C5     3 C4   C16  S1
CONECT      O21    2 P19  HOL
CONECT      O22    2 P23  P19
CONECT      O26    2 P23  HOQ
CONECT      O25    1 P23
CONECT      O24    2 P23  HOO
CONECT      P23    4 O22  O26  O25  O24
CONECT      P19    4 O21  O22  O20  O18
CONECT      O20    1 P19
CONECT      O18    2 P19  C17
CONECT      C17    4 O18  C16 H171 H172
CONECT      C16    4 C5   C17  O27  H16
CONECT      C15    4 C4  H151 H152 H153
CONECT      N3     3 C4   C6   HN3
CONECT      O27    2 C16  HOR
CONECT      S1     2 C5   HS1
CONECT      C6     4 N3   C7   H61  H62
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C14
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  H12
CONECT      N13    3 C8  HND1 HND2
CONECT      C14    4 C10 H141 H142 H143
xxCONECT      HOL    1 O21
xxCONECT      HOQ    1 O26
xxCONECT      HOO    1 O24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      HOR    1 O27
CONECT      HS1    1 S1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT     HND1    1 N13
CONECT     HND2    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DPX             46
HETNAM     DPX MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]
HETNAM   2 DPX -2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER
FORMUL      DPX    C11 H20 N4 O8 P2 S1

RESIDUE   DPY     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C7   N3
CONECT      C7     3 C2   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C8   C5
CONECT      C8     3 C4   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   H82
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H72    1 O72
CONECT      H82    1 O82
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DPY             38
HETNAM     DPY 2-DEOXYRIBOFURANOSYL-PYRIDINE-2,6-DICARBOXYLIC ACID-5'-
HETNAM   2 DPY MONOPHOSPHATE
FORMUL      DPY    C12 H14 N1 O10 P1

RESIDUE   DPZ     22
CONECT      N1     3 C2   N12  H1
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C9
CONECT      C5     3 C4   C6   N14
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 N1   C10  H12
CONECT      N13    3 C7  H131 H132
CONECT      N14    3 C5  H141 H142
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 N12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    DPZ             22
HETNAM     DPZ 3,5-DIAMINOPHTHALHYDRAZIDE
FORMUL      DPZ    C8 H8 N4 O2

RESIDUE   DQ1     58
CONECT      C1     3 N1   C2   N2
CONECT      N1     2 C1   C12
CONECT      O1     2 C5   C16
CONECT      C2     3 C1   C20  C22
CONECT      N2     3 C1   HN2 HN2A
CONECT      O2     2 C6   C15
CONECT      C3     3 C4   C19  C22
CONECT      N3     3 C12  HN3 HN3A
CONECT      O3     1 C9
CONECT      C4     4 C3   N4   H4   H4A
CONECT      N4     3 C4   C13  HN4
CONECT      O4     2 C9   C11
CONECT      C5     4 O1   H5   H5A  H5B
CONECT      N5     2 C12  C20
CONECT      C6     4 O2   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 O3   O4   C8
CONECT      C10    4 C11  H10 H10A H10B
CONECT      C11    4 O4   C10  H11 H11A
CONECT      C12    3 N1   N3   N5
CONECT      C13    3 N4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 O1   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C3   C21  H19
CONECT      C20    3 C2   N5   C21
CONECT      C21    3 C19  C20  H21
CONECT      C22    3 C2   C3   H22
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DQ1             58
HETNAM     DQ1 ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-
HETNAM   2 DQ1 2-methoxyphenoxy)butanoate
FORMUL      DQ1    C22 H27 N5 O4

RESIDUE   DQ6     52
CONECT      CAA    4 CAV HAA1 HAA2 HAA3
CONECT      CAV    3 CAA  CAR  CAL
CONECT      CAR    3 CAV  CAY  HAR
CONECT      CAL    3 CAV  CAK  HAL
CONECT      CAK    3 CAL  CAQ  HAK
CONECT      CAQ    3 CAK  CAY  HAQ
CONECT      CAY    3 CAR  CAQ  CBA
CONECT      CBA    4 CAY  CAX  CAT  CAW
CONECT      CAX    3 CBA  CAO  CAP
CONECT      CAO    3 CAX  CAI  HAO
CONECT      CAI    3 CAO  CAF  HAI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAJ    3 CAF  CAP  HAJ
CONECT      CAP    3 CAX  CAJ  HAP
CONECT      CAT    4 CBA  CB  HAT1 HAT2
CONECT      CB     4 CAT  CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CAW    3 CBA  CAM  CAN
CONECT      CAM    3 CAW  CAG  HAM
CONECT      CAG    3 CAM  CAE  HAG
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAH    3 CAE  CAN  HAH
CONECT      CAN    3 CAW  CAH  HAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    DQ6             52
HETNAM     DQ6 (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A
HETNAM   2 DQ6 CID
FORMUL      DQ6    C24 H25 N1 O2

RESIDUE   DQ7     52
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAT HB1C HB2C
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CAO    3 CAW  CAI  HAO
CONECT      CAW    3 CAO  CAP  HAW
CONECT      CAP    3 CAW  CAJ  HAP
CONECT      CAJ    3 CAP  CAE  HAJ
CONECT      CAE    3 CAJ  CAI  HAE
CONECT      CAI    3 CAO  CAE  CAZ
CONECT      CAF    3 CAL  CAK  HAF
CONECT      CAL    3 CAF  CAR  HAL
CONECT      CAR    3 CAL  CAX  HAR
CONECT      CAX    3 CAR  CAQ  HAX
CONECT      CAQ    3 CAX  CAK  HAQ
CONECT      CAK    3 CAF  CAQ  CAZ
CONECT      CAN    3 CAH  CAV  HAN
CONECT      CAH    3 CAN  CAD  CAA
CONECT      CAD    3 CAH  CAG  HAD
CONECT      CAG    3 CAD  CAM  HAG
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAV    3 CAN  CAM  CAZ
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      CAT    4 CB   CAZ HAT1 HAT2
CONECT      CAZ    4 CAI  CAK  CAV  CAT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
END   
HET    DQ7             52
HETNAM     DQ7 (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC A
HETNAM   2 DQ7 CID
FORMUL      DQ7    C24 H25 N1 O2

RESIDUE   DQ8     49
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAU    3 CAA  OAC  CAV
CONECT      OAC    1 CAU
CONECT      CAV    3 CAU  CAQ  CAK
CONECT      CAQ    3 CAV  CAY  HAQ
CONECT      CAK    3 CAV  CAJ  HAK
CONECT      CAJ    3 CAK  CAP  HAJ
CONECT      CAP    3 CAJ  CAY  HAP
CONECT      CAY    3 CAQ  CAP  CAZ
CONECT      CAZ    4 CAY  CAX  SAT  CAW
CONECT      CAX    3 CAZ  CAN  CAO
CONECT      CAN    3 CAX  CAH  HAN
CONECT      CAH    3 CAN  CAE  HAH
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAI    3 CAE  CAO  HAI
CONECT      CAO    3 CAX  CAI  HAO
CONECT      SAT    2 CAZ  CAS
CONECT      CAS    4 SAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NAB HAR1 HAR2
CONECT      NAB    3 CAR HAB1 HAB2
CONECT      CAW    3 CAZ  CAL  CAM
CONECT      CAL    3 CAW  CAF  HAL
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAD    3 CAF  CAG  HAD
CONECT      CAG    3 CAD  CAM  HAG
CONECT      CAM    3 CAW  CAG  HAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
END   
HET    DQ8             49
HETNAM     DQ8 1-(3-{[(2-aminoethyl)sulfanyl](diphenyl)methyl}phenyl)e
HETNAM   2 DQ8 thanone
FORMUL      DQ8    C23 H23 N1 O1 S1

RESIDUE   DQA     23
CONECT      C1     4 C2   C6   C    O6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   O5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O5     1 C5
CONECT      O6     2 C1   HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO6    1 O6
END   
HET    DQA             23
HETSYN     DQA 3-DEHYDROQUINIC ACID
HETNAM     DQA 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID
FORMUL      DQA    C7 H10 O6

RESIDUE   DQB     50
CONECT      C11    3 C12  C16  N10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C14  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N10    3 C11  C9   H10
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C4A  OA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      OA4    1 C4
CONECT      NA2    3 C2  HA21 HA22
CONECT      C9     4 N10  C6   H91  H92
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      H10    1 N10
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    DQB             50
HETNAM     DQB 4-[(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)METHY
HETNAM   2 DQB L]AMINO}BENZOYL)AMINO]BUTANOIC ACID
FORMUL      DQB    C20 H21 N5 O4

RESIDUE   DQH     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    4 C9   C11  O27  H10
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  H23
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   H29
CONECT      O30    2 C2   H30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      H29    1 O29
CONECT      H30    1 O30
END   
HET    DQH             34
HETSYN     DQH (2R,3R)-TRANS-DIHYDROQUERCETIN
HETNAM     DQH (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DI
HETNAM   2 DQH HYDRO-4H-CHROMEN-4-ONE
FORMUL      DQH    C15 H12 O7

RESIDUE   DQN     24
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C1   C5   C6M
CONECT      C6M    4 C6  H6M1 H6M2 H6M3
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    DQN             24
HETNAM     DQN DUROQUINONE
FORMUL      DQN    C10 H12 O2

RESIDUE   DQO     53
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N11
CONECT      N9     3 C4   C40  C44
CONECT      C10    3 C2   C20  C24
CONECT      N11    3 C6   C12  C19
CONECT      C12    3 N11  N13  O18
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C1   N13 H141 H142
CONECT      O18    1 C12
CONECT      C19    3 N11  C28  C32
CONECT      C20    3 C10  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  F37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C10  C23  F36
CONECT      C28    3 C19  C29 CL39
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C19  C31 CL38
CONECT      F36    1 C24
CONECT      F37    1 C22
CONECT     CL38    1 C32
CONECT     CL39    1 C28
CONECT      C40    4 N9   C41 H401 H402
CONECT      C41    4 C40  N42 H411 H412
CONECT      N42    3 C41  C43 H421
CONECT      C43    4 N42  C44 H431 H432
CONECT      C44    4 N9   C43 H441 H442
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
END   
HET    DQO             53
HETNAM     DQO 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZ
HETNAM   2 DQO IN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE
FORMUL      DQO    C24 H20 Cl2 F2 N4 O1

RESIDUE   DQQ     24
CONECT      N1     3 C1   C4   HN1
CONECT      C1     4 N1   C2   C5   H1
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 N1   C3   C6   H4
CONECT      C5     4 C1   O3   H51  H52
CONECT      C6     4 C4   O4   H61  H62
CONECT      O1     2 C2   HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C6   HO4
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    DQQ             24
HETNAM     DQQ 2,5-DIDEOXY-2,5-IMINO-D-MANNITOL
FORMUL      DQQ    C6 H13 N1 O4

RESIDUE   DQR     66
CONECT      C1     4 C2   O1   O5   H1
CONECT      C10    4 C20  O10 H101 H102
CONECT      C11    4 C21  O11 H111 H112
CONECT      C2     4 C1   C3   O2   H7
CONECT      C20    4 C10  C30  O1   O20
CONECT      C21    4 C11  C31  O10  O21
CONECT      C3     4 C2   C4   O3   H8
CONECT      C30    4 C20  C40  O30  H30
CONECT      C31    4 C21  C41  O31  H31
CONECT      C4     4 C3   C5   O4   H9
CONECT      C40    4 C30  C50  O40  H40
CONECT      C41    4 C31  C51  O41  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C50    4 C40  C60  O20  H50
CONECT      C51    4 C41  C61  O21  H51
CONECT      C6     4 C5   O6  H61A  H62
CONECT      C60    4 C50  O60 H601 H602
CONECT      C61    4 C51  O61 H611 H612
CONECT      O1     2 C1   C20
CONECT      O10    2 C10  C21
CONECT      O11    2 C11  H11
CONECT      O2     2 C2   HO2
CONECT      O20    2 C20  C50
CONECT      O21    2 C21  C51
CONECT      O3     2 C3   HO3
CONECT      O30    2 C30  H3
CONECT      O31    2 C31  H6
CONECT      O4     2 C4   HO4
CONECT      O40    2 C40  H2
CONECT      O41    2 C41  H4
CONECT      O5     2 C1   C5
CONECT      O60    2 C60  H60
CONECT      O61    2 C61  H61
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C2
CONECT      H8     1 C3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H9     1 C4
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H5     1 C5
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H11    1 O11
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H3     1 O30
CONECT      H6     1 O31
CONECT      HO4    1 O4
CONECT      H2     1 O40
CONECT      H4     1 O41
CONECT      H60    1 O60
CONECT      H61    1 O61
CONECT      HO6    1 O6
END   
HET    DQR             66
HETSYN     DQR 1-KESTOSE
HETNAM     DQR beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl al
HETNAM   2 DQR pha-D-glucopyranoside
FORMUL      DQR    C18 H32 O16

RESIDUE   DQT     58
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CME
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   CA1
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3   CB1  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CA1    3 O2   OA1  CA2
CONECT      OA1    1 CA1
CONECT      CA2    3 CA1  CA3  CA7
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  CA8
CONECT      CA6    3 CA5  CA7  HA6
CONECT      CA7    3 CA2  CA6  HA7
CONECT      CA8    4 CA5  HA8 HA8A HA8B
CONECT      CB1    3 N3   OB1  CB2
CONECT      OB1    1 CB1
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  CB8
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT      CB8    4 CB5  HB8 HB8A HB8B
CONECT      CME    4 O1   HME HMEA HMEB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HA8    1 CA8
CONECT     HA8A    1 CA8
CONECT     HA8B    1 CA8
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
CONECT      HB8    1 CB8
CONECT     HB8A    1 CB8
CONECT     HB8B    1 CB8
CONECT      HME    1 CME
CONECT     HMEA    1 CME
CONECT     HMEB    1 CME
END   
HET    DQT             58
HETSYN     DQT methyl 3-deoxy-2-O-4-toluoyl-3-(4-toluoyl)amino-beta-D-
HETSYN   2 DQT talopyranoside
HETNAM     DQT methyl 3-deoxy-2-O-(4-methylbenzoyl)-3-[(4-methylbenzoy
HETNAM   2 DQT l)amino]-beta-D-talopyranoside
FORMUL      DQT    C23 H27 N1 O7

RESIDUE   DQU     21
CONECT      C6     3 N4   C1   C5
CONECT      N4     3 C6  HN41 HN42
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     2 C7   HO1
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      H5     1 C5
END   
HET    DQU             21
HETSYN     DQU 2,6-DIAMINOQUINAZOLIN-4(3H)-ONE
HETNAM     DQU 2,6-DIAMINO-3H-QUINAZOLIN-4-ONE
FORMUL      DQU    C8 H8 N4 O1

RESIDUE   DQX     64
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C8
CONECT      C3     3 C2   C4   C48
CONECT      C4     3 C3   C5   F47
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C2   C7   H8
CONECT      C10    3 C7   C11  C22
CONECT      C11    3 C10  N12  C17
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C24
CONECT      C14    3 C13  N16  H14
CONECT      N16    2 C14  C17
CONECT      C17    3 C11  N16  C18
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C22  H20
CONECT      C22    3 C10  C20  H22
CONECT      C24    3 C13  C25  C29
CONECT      C25    3 C24  N27  H25
CONECT      N27    3 C25  N28  C31
CONECT      N28    2 N27  C29
CONECT      C29    3 C24  N28  H29
CONECT      C31    4 N27  C33  C44  H31
CONECT      C33    4 C31  C36  H33 H33A
CONECT      C36    4 C33  N39  H36 H36A
CONECT      N39    3 C36  C41 HN39
CONECT      C41    4 N39  C44  H41 H41A
CONECT      C44    4 C31  C41  H44 H44A
CONECT      F47    1 C4
CONECT      C48    4 C3   N51  H48 H48A
CONECT      N51    3 C48  C52  C62
CONECT      C52    4 N51  C55  H52 H52A
CONECT      C55    4 C52  O58  H55 H55A
CONECT      O58    2 C55  C59
CONECT      C59    4 O58  C62  H59 H59A
CONECT      C62    4 N51  C59  H62 H62A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HN39    1 N39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H62    1 C62
CONECT     H62A    1 C62
END   
HET    DQX             64
HETNAM     DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-pi
HETNAM   2 DQX peridin-4-yl-1H-pyrazol-4-yl)quinoxaline
FORMUL      DQX    C27 H28 F2 N6 O1

RESIDUE   DQY     20
CONECT      S      4 C3   CM1  CM2  HS
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C1   HO2
CONECT      C3     4 S    C2   H3   H3A
CONECT      CM1    4 S    HM1 HM1A HM1B
CONECT      CM2    4 S    HM2 HM2A HM2B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HS     1 S
END   
HET    DQY             20
HETNAM     DQY 3-(dimethyl-lambda~4~-sulfanyl)propanoic acid
FORMUL      DQY    C5 H12 O2 S1

RESIDUE   DR0     33
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  NAD HAE1 HAE2
CONECT      NAD    4 CAE  CAC  CAK  CAB
CONECT      CAC    4 NAD HAC1 HAC2 HAC3
CONECT      CAK    4 NAD HAK1 HAK2 HAK3
CONECT      CAB    4 NAD  OAA HAB1 HAB2
CONECT      OAA    2 CAB  HAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HAA    1 OAA
END   
HET    DR0             33
HETNAM     DR0 N-(HYDROXYMETHYL)-N,N-DIMETHYLHEXAN-1-AMINIUM
FORMUL      DR0    C9 H22 N1 O1 1+

RESIDUE   DR1     30
CONECT      C1     3 C2   C17  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   N8   C15
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C7   C14  N16
CONECT      N16    3 C15  C17  C18
CONECT      C17    3 C1   C5   N16
CONECT      C18    4 N16 H181 H182 H183
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    DR1             30
HETSYN     DR1 CRYPTOLEPINE
HETNAM     DR1 5-METHYL-5H-INDOLO[3,2-B]QUINOLINE
FORMUL      DR1    C16 H12 N2

RESIDUE   DR2     71
CONECT      OAZ    2 CBV  HAZ
CONECT      CBV    4 OAZ  CBS  CBU  HBV
CONECT      CBS    4 CBV  NAX  CBI  HBS
CONECT      NAX    3 CBS  CBF  HAX
CONECT      CBF    3 NAX  CAB  OAD
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      OAD    1 CBF
CONECT      CBI    4 CBS  OAH  OBA  HBI
CONECT      OAH    2 CBI  HAH
CONECT      OBA    2 CBI  CBK
CONECT      CBK    4 OBA  CAV  CBU  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      OAG    2 CAV  HAG
CONECT      CBU    4 CBV  CBK  O1'  HBU
CONECT      O1'    2 CBU  C1'
CONECT      C1'    4 O1'  O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  CBQ
CONECT      CBQ    4 O2'  OBB  CBO  HBQ
CONECT      OBB    2 CBQ  CBH
CONECT      CBH    4 OBB  CAC  CBL  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      CBL    4 CBH  OAI  CBN  HBL
CONECT      OAI    2 CBL  HAI
CONECT      CBN    4 CBL  OAK  CBO  HBN
CONECT      OAK    2 CBN  HAK
CONECT      CBO    4 CBQ  CBN  OAL  HBO
CONECT      OAL    2 CBO  HAL
CONECT      HAZ    1 OAZ
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT      HAX    1 NAX
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBI    1 CBI
CONECT      HAH    1 OAH
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAG    1 OAG
CONECT      HBU    1 CBU
CONECT      H1'    1 C1'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      HBQ    1 CBQ
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBL    1 CBL
CONECT      HAI    1 OAI
CONECT      HBN    1 CBN
CONECT      HAK    1 OAK
CONECT      HBO    1 CBO
CONECT      HAL    1 OAL
END   
HET    DR2             71
HETSYN     DR2 H TYPE II TRISACCHARIDE
HETNAM     DR2 6-DEOXY-ALPHA-L-IDOPYRANOSYL-(1->2)-ALPHA-D-GLUCOPYRANO
HETNAM   2 DR2 SYL-(1->4)-2-(ACETYLAMINO)-2-DEOXY-BETA-L-GULOPYRANOSE
FORMUL      DR2    C20 H35 N1 O15

RESIDUE   DR3     71
CONECT      OAL    2 CBO  HAL
CONECT      CBO    4 OAL  CBN  CBQ  HBO
CONECT      CBN    4 CBO  OAK  CBL  HBN
CONECT      OAK    2 CBN  HAK
CONECT      CBL    4 CBN  OAI  CBH  HBL
CONECT      OAI    2 CBL  HAI
CONECT      CBH    4 CBL  CAC  OBB  HBH
CONECT      CAC    4 CBH HAC1 HAC2 HAC3
CONECT      OBB    2 CBH  CBQ
CONECT      CBQ    4 CBO  OBB  O2'  HBQ
CONECT      O2'    2 CBQ  C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  O1'  H1'
CONECT      O1'    2 C1'  CBV
CONECT      CBV    4 O1'  CBU  CBS  HBV
CONECT      CBU    4 CBV  OAE  CBK  HBU
CONECT      OAE    2 CBU  HAE
CONECT      CBK    4 CBU  CAV  OBA  HBK
CONECT      CAV    4 CBK  OAG HAV1 HAV2
CONECT      OAG    2 CAV  HAG
CONECT      OBA    2 CBK  CBI
CONECT      CBI    4 OBA  OAH  CBS  HBI
CONECT      OAH    2 CBI  HAH
CONECT      CBS    4 CBV  CBI  NAX  HBS
CONECT      NAX    3 CBS  CBF  HAX
CONECT      CBF    3 NAX  CAB  OAD
CONECT      CAB    4 CBF HAB1 HAB2 HAB3
CONECT      OAD    1 CBF
CONECT      HAL    1 OAL
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT      HAK    1 OAK
CONECT      HBL    1 CBL
CONECT      HAI    1 OAI
CONECT      HBH    1 CBH
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBQ    1 CBQ
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      H1'    1 C1'
CONECT      HBV    1 CBV
CONECT      HBU    1 CBU
CONECT      HAE    1 OAE
CONECT      HBK    1 CBK
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAG    1 OAG
CONECT      HBI    1 CBI
CONECT      HAH    1 OAH
CONECT      HBS    1 CBS
CONECT      HAX    1 NAX
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    DR3             71
HETSYN     DR3 H TYPE I TRISACCHARIDE
HETNAM     DR3 6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactop
HETNAM   2 DR3 yranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyr
HETNAM   3 DR3 anose
FORMUL      DR3    C20 H35 N1 O15

RESIDUE   DR4     54
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      OAP    2 CAA  CAS
CONECT      CAS    3 OAP  OAB  CAO
CONECT      OAB    1 CAS
CONECT      CAO    4 CAS  CAL HAO1 HAO2
CONECT      CAL    4 CAO  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAM HAK1 HAK2
CONECT      CAM    4 CAK  O1  HAM1 HAM2
CONECT      O1     2 CAM  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DR4             54
HETSYN     DR4 GALACTOSE GREASE
HETNAM     DR4 METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE
FORMUL      DR4    C16 H30 O8

RESIDUE   DR5     48
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   CAX
CONECT      CAX    4 O1   CAS  CAU  HAX
CONECT      CAS    4 CAX  OAH  CAR  HAS
CONECT      OAH    2 CAS  HAH
CONECT      CAR    4 CAS  OAG  CAV  HAR
CONECT      OAG    2 CAR  HAG
CONECT      CAV    4 CAR  OAK  OAM  HAV
CONECT      OAK    2 CAV  CAA
CONECT      CAA    4 OAK HAA1 HAA2 HAA3
CONECT      OAM    2 CAV  CAU
CONECT      CAU    4 CAX  OAM  CAJ  HAU
CONECT      CAJ    4 CAU  OAC HAJ1 HAJ2
CONECT      OAC    2 CAJ  HAC
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HAX    1 CAX
CONECT      HAS    1 CAS
CONECT      HAH    1 OAH
CONECT      HAR    1 CAR
CONECT      HAG    1 OAG
CONECT      HAV    1 CAV
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAU    1 CAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAC    1 OAC
END   
HET    DR5             48
HETSYN     DR5 BETA-METHYLLACTOSIDE
HETNAM     DR5 METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE
FORMUL      DR5    C13 H24 O11

RESIDUE   DR6    247
CONECT      CAA    4 CAT  HA1  HA2  HA3
CONECT      CAT    4 CAA  CAS  CAZ  CAU
CONECT      CAS    4 CAT  H1S  H2S H3SA
CONECT      CAZ    4 CAT H1ZA H2ZA  H3Z
CONECT      CAU    4 CAT  CAV H1UA H2UA
CONECT      CAV    4 CAU  CAB  CBA  CAW
CONECT      CAB    4 CAV  H1B  H2B  H3B
CONECT      CBA    4 CAV  HB1  HB2  HB3
CONECT      CAW    3 CAV  CAX  CAC
CONECT      CAX    3 CAW  CAY H1XA
CONECT      CAY    3 CAX  CAE  H1Y
CONECT      CAC    3 CAW  CAD  H1C
CONECT      CAD    3 CAC  CAE  H1D
CONECT      CAE    3 CAY  CAD  OAF
CONECT      OAF    2 CAE  CAG
CONECT      CAG    4 OAF  CAH  H1G  H2G
CONECT      CAH    4 CAG  OAI  H1   H2
CONECT      OAI    2 CAH  CAJ
CONECT      CAJ    4 OAI  CAK  H1J  H2J
CONECT      CAK    4 CAJ  OAL  HK  H2KA
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  CAN  H1M  H2M
CONECT      CAN    4 CAM  OAO H1NA H2NA
CONECT      OAO    2 CAN  CAP
CONECT      CAP    4 OAO  CAQ  H1P  H2P
CONECT      CAQ    4 CAP  OAR H1QA H2QA
CONECT      OAR    2 CAQ  CA1
CONECT      CA1    4 OAR  CA2  H11  H12
CONECT      CA2    4 CA1  OA3  H21  H22
CONECT      OA3    2 CA2  CA4
CONECT      CA4    4 OA3  CA5  H14  H24
CONECT      CA5    4 CA4  OA6  H15  H25
CONECT      OA6    2 CA5  CA7
CONECT      CA7    4 OA6  CA8  H17  H27
CONECT      CA8    4 CA7  OBA  H18  H28
CONECT      OBA    2 CA8  CBB
CONECT      CBB    4 OBA  CBC  HAB  HBB
CONECT      CBC    4 CBB  OBD  HAC  HBC
CONECT      OBD    2 CBC  CBE
CONECT      CBE    4 OBD  CBF  H1E  H2E
CONECT      CBF    4 CBE  OBG  H1F  H2F
CONECT      OBG    2 CBF  CBH
CONECT      CBH    4 OBG  CBI  H1H  H2H
CONECT      CBI    4 CBH  OBJ  H1I  H2I
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    4 OBJ  CBL  H1K  H2K
CONECT      CBL    4 CBK  OBM  H1L  H2L
CONECT      OBM    2 CBL  CBN
CONECT      CBN    4 OBM  CBO  H1N  H2N
CONECT      CBO    4 CBN  OBP  H1O  H2O
CONECT      OBP    2 CBO  CBQ
CONECT      CBQ    4 OBP  CBR  H1Q  H2Q
CONECT      CBR    4 CBQ  OBS  H1R  H2R
CONECT      OBS    2 CBR  CBT
CONECT      CBT    4 OBS  CBU  H1T  H2T
CONECT      CBU    4 CBT  OBV  H1U  H2U
CONECT      OBV    2 CBU  CBW
CONECT      CBW    4 OBV  CBX  H1W  H2W
CONECT      CBX    4 CBW  OBY  H1X  H2X
CONECT      OBY    2 CBX  CBZ
CONECT      CBZ    4 OBY  CCA  H1Z  H2Z
CONECT      CCA    4 CBZ  OCB  H4A  H5A
CONECT      OCB    2 CCA  CCC
CONECT      CCC    4 OCB  CCD  HC4  HC5
CONECT      CCD    4 CCC  OCE  H4D  H5D
CONECT      OCE    2 CCD  CCF
CONECT      CCF    4 OCE  CCG  H3F  H4F
CONECT      CCG    4 CCF  OCH  H3G  H4G
CONECT      OCH    2 CCG  CCI
CONECT      CCI    4 OCH  CCJ  H3I  H4I
CONECT      CCJ    4 CCI  OCK  H3J  H4J
CONECT      OCK    2 CCJ  CCL
CONECT      CCL    4 OCK  CCM  H3L  H4L
CONECT      CCM    4 CCL  OCN  H3M  H4M
CONECT      OCN    2 CCM  CCO
CONECT      CCO    4 OCN  CCP  H3O  H4O
CONECT      CCP    4 CCO  OCQ  H3P  H4P
CONECT      OCQ    2 CCP  CCR
CONECT      CCR    4 OCQ  CCS  H3R  H4R
CONECT      CCS    4 CCR  OCT  H3S  H4S
CONECT      OCT    2 CCS  CCU
CONECT      CCU    4 OCT  CCV  H3U  H4U
CONECT      CCV    4 CCU  OCW  H3V  H4V
CONECT      OCW    2 CCV  CCX
CONECT      CCX    4 OCW  CCY  H3X  H3Y
CONECT      CCY    4 CCX  OCZ HCY1 HCY2
CONECT      OCZ    2 CCY  CDA
CONECT      CDA    4 OCZ  CDB  H6A  H6B
CONECT      CDB    4 CDA  ODC HDA1 HDA2
CONECT      ODC    2 CDB  CDD
CONECT      CDD    4 ODC  CDE HDB1 HDB2
CONECT      CDE    4 CDD  ODF HDC1 HDC2
CONECT      ODF    2 CDE  CDG
CONECT      CDG    4 ODF  CDH HDD1 HDD2
CONECT      CDH    4 CDG  ODI HZH1 HZH2
CONECT      ODI    2 CDH  CDJ
CONECT      CDJ    4 ODI  CDK HDE1 HDE2
CONECT      CDK    4 CDJ  ODL HDF1 HDF2
CONECT      ODL    2 CDK  CDM
CONECT      CDM    4 ODL  CDN HDG1 HDG2
CONECT      CDN    4 CDM  ODO HDH1 HDH2
CONECT      ODO    2 CDN  CDP
CONECT      CDP    4 ODO  CDQ HDI1 HDI2
CONECT      CDQ    4 CDP  ODR HDJ1 HDJ2
CONECT      ODR    2 CDQ HDK1
CONECT      HA1    1 CAA
CONECT      HA2    1 CAA
CONECT      HA3    1 CAA
CONECT      H1S    1 CAS
CONECT      H2S    1 CAS
CONECT     H3SA    1 CAS
CONECT     H1ZA    1 CAZ
CONECT     H2ZA    1 CAZ
CONECT      H3Z    1 CAZ
CONECT     H1UA    1 CAU
CONECT     H2UA    1 CAU
CONECT      H1B    1 CAB
CONECT      H2B    1 CAB
CONECT      H3B    1 CAB
CONECT      HB1    1 CBA
CONECT      HB2    1 CBA
CONECT      HB3    1 CBA
CONECT     H1XA    1 CAX
CONECT      H1Y    1 CAY
CONECT      H1C    1 CAC
CONECT      H1D    1 CAD
CONECT      H1G    1 CAG
CONECT      H2G    1 CAG
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H1J    1 CAJ
CONECT      H2J    1 CAJ
CONECT      HK     1 CAK
CONECT     H2KA    1 CAK
CONECT      H1M    1 CAM
CONECT      H2M    1 CAM
CONECT     H1NA    1 CAN
CONECT     H2NA    1 CAN
CONECT      H1P    1 CAP
CONECT      H2P    1 CAP
CONECT     H1QA    1 CAQ
CONECT     H2QA    1 CAQ
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H21    1 CA2
CONECT      H22    1 CA2
CONECT      H14    1 CA4
CONECT      H24    1 CA4
CONECT      H15    1 CA5
CONECT      H25    1 CA5
CONECT      H17    1 CA7
CONECT      H27    1 CA7
CONECT      H18    1 CA8
CONECT      H28    1 CA8
CONECT      HAB    1 CBB
CONECT      HBB    1 CBB
CONECT      HAC    1 CBC
CONECT      HBC    1 CBC
CONECT      H1E    1 CBE
CONECT      H2E    1 CBE
CONECT      H1F    1 CBF
CONECT      H2F    1 CBF
CONECT      H1H    1 CBH
CONECT      H2H    1 CBH
CONECT      H1I    1 CBI
CONECT      H2I    1 CBI
CONECT      H1K    1 CBK
CONECT      H2K    1 CBK
CONECT      H1L    1 CBL
CONECT      H2L    1 CBL
CONECT      H1N    1 CBN
CONECT      H2N    1 CBN
CONECT      H1O    1 CBO
CONECT      H2O    1 CBO
CONECT      H1Q    1 CBQ
CONECT      H2Q    1 CBQ
CONECT      H1R    1 CBR
CONECT      H2R    1 CBR
CONECT      H1T    1 CBT
CONECT      H2T    1 CBT
CONECT      H1U    1 CBU
CONECT      H2U    1 CBU
CONECT      H1W    1 CBW
CONECT      H2W    1 CBW
CONECT      H1X    1 CBX
CONECT      H2X    1 CBX
CONECT      H1Z    1 CBZ
CONECT      H2Z    1 CBZ
CONECT      H4A    1 CCA
CONECT      H5A    1 CCA
CONECT      HC4    1 CCC
CONECT      HC5    1 CCC
CONECT      H4D    1 CCD
CONECT      H5D    1 CCD
CONECT      H3F    1 CCF
CONECT      H4F    1 CCF
CONECT      H3G    1 CCG
CONECT      H4G    1 CCG
CONECT      H3I    1 CCI
CONECT      H4I    1 CCI
CONECT      H3J    1 CCJ
CONECT      H4J    1 CCJ
CONECT      H3L    1 CCL
CONECT      H4L    1 CCL
CONECT      H3M    1 CCM
CONECT      H4M    1 CCM
CONECT      H3O    1 CCO
CONECT      H4O    1 CCO
CONECT      H3P    1 CCP
CONECT      H4P    1 CCP
CONECT      H3R    1 CCR
CONECT      H4R    1 CCR
CONECT      H3S    1 CCS
CONECT      H4S    1 CCS
CONECT      H3U    1 CCU
CONECT      H4U    1 CCU
CONECT      H3V    1 CCV
CONECT      H4V    1 CCV
CONECT      H3X    1 CCX
CONECT      H3Y    1 CCX
CONECT     HCY1    1 CCY
CONECT     HCY2    1 CCY
CONECT      H6A    1 CDA
CONECT      H6B    1 CDA
CONECT     HDA1    1 CDB
CONECT     HDA2    1 CDB
CONECT     HDB1    1 CDD
CONECT     HDB2    1 CDD
CONECT     HDC1    1 CDE
CONECT     HDC2    1 CDE
CONECT     HDD1    1 CDG
CONECT     HDD2    1 CDG
CONECT     HZH1    1 CDH
CONECT     HZH2    1 CDH
CONECT     HDE1    1 CDJ
CONECT     HDE2    1 CDJ
CONECT     HDF1    1 CDK
CONECT     HDF2    1 CDK
CONECT     HDG1    1 CDM
CONECT     HDG2    1 CDM
CONECT     HDH1    1 CDN
CONECT     HDH2    1 CDN
CONECT     HDI1    1 CDP
CONECT     HDI2    1 CDP
CONECT     HDJ1    1 CDQ
CONECT     HDJ2    1 CDQ
CONECT     HDK1    1 ODR
END   
HET    DR6            247
HETSYN     DR6 OCTYLPHENOXYPOLYETHOXYETHANOL, ALKYLPHENOL-HYDROXYPOLYO
HETSYN   2 DR6 XYETHEYLENE, TRITON X-305, ANAPOE-305
HETNAM     DR6 ALPHA-[4-(1,1,3,3 - TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDR
HETNAM   2 DR6 OXY-POLY(OXY-1,2-ETHANEDIYL)
FORMUL      DR6    C74 H142 O31

RESIDUE   DR7    103
CONECT      CAA    4 OBI HAA1 HAA2 HAA3
CONECT      OBI    2 CAA  CBK
CONECT      CBK    3 OBI  OAI  N
CONECT      OAI    1 CBK
CONECT      N      3 CBK  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAE  CG2  CG1
CONECT      CAE    4 CB  HAE1 HAE2 HAE3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   O    NBG
CONECT      O      1 C
CONECT      NBG    3 C    CBT  HBG
CONECT      CBT    4 NBG  CBA  CBS  HBT
CONECT      CBA    4 CBT  CBO HBA1 HBA2
CONECT      CBO    3 CBA  CAT  CAU
CONECT      CAT    3 CBO  CAP  HAT
CONECT      CAP    3 CAT  CAN  HAP
CONECT      CAN    3 CAP  CAQ  HAN
CONECT      CAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 CBO  CAQ  HAU
CONECT      CBS    4 CBT  OAM  CBC  HBS
CONECT      OAM    2 CBS  HAM
CONECT      CBC    4 CBS  NBW HBC1 HBC2
CONECT      NBW    3 CBC  NBH  CBB
CONECT      NBH    3 NBW  CBN  HBH
CONECT      CBN    3 NBH  OAL  CBV
CONECT      OAL    1 CBN
CONECT      CBV    4 CBN  CBY  NBF  HBV
CONECT      CBY    4 CBV  CAH  CAF  CAG
CONECT      CAH    4 CBY HAH1 HAH2 HAH3
CONECT      CAF    4 CBY HAF1 HAF2 HAF3
CONECT      CAG    4 CBY HAG1 HAG2 HAG3
CONECT      NBF    3 CBV  CBL  HBF
CONECT      CBL    3 NBF  OAJ  OBJ
CONECT      OAJ    1 CBL
CONECT      OBJ    2 CBL  CAB
CONECT      CAB    4 OBJ HAB1 HAB2 HAB3
CONECT      CBB    4 NBW  CBP HBB1 HBB2
CONECT      CBP    3 CBB  CAW  CAX
CONECT      CAW    3 CBP  CAY  HAW
CONECT      CAY    3 CAW  CBQ  HAY
CONECT      CAX    3 CBP  CAZ  HAX
CONECT      CAZ    3 CAX  CBQ  HAZ
CONECT      CBQ    3 CAY  CAZ  CBR
CONECT      CBR    3 CBQ  CAV  NBD
CONECT      CAV    3 CBR  CAR  HAV
CONECT      CAR    3 CAV  CAO  HAR
CONECT      CAO    3 CAR  CAS  HAO
CONECT      CAS    3 CAO  NBD  HAS
CONECT      NBD    2 CBR  CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBG    1 NBG
CONECT      HBT    1 CBT
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT      HBS    1 CBS
CONECT      HAM    1 OAM
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBH    1 NBH
CONECT      HBV    1 CBV
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HBF    1 NBF
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
END   
HET    DR7            103
HETSYN     DR7 ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TER
HETSYN   2 DR7 T-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL
HETSYN   3 DR7 )-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE
HETNAM     DR7 (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,
HETNAM   2 DR7 11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]MET
HETNAM   3 DR7 HYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL
HETNAM   4 DR7  ESTER
FORMUL      DR7    C38 H52 N6 O7

RESIDUE   DR8     23
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAI    2 CAJ  CAH
CONECT      CAH    2 CAI  CAG
CONECT      CAG    2 CAH  CAF
CONECT      CAF    2 CAG  CAE
CONECT      CAE    2 CAF  CAD
CONECT      CAD    2 CAE  NAC
CONECT      NAC    4 CAD  CAK  CAA  CAB
CONECT      CAK    4 NAC HAK1 HAK2 HAK3
CONECT      CAA    4 NAC HAA1 HAA2 HAA3
CONECT      CAB    4 NAC HAB1 HAB2 HAB3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    DR8             23
HETNAM     DR8 N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM
FORMUL      DR8    C10 H12 N1 1+

RESIDUE   DR9    126
CONECT      CBX    4 CBV HBX1 HBX2 HBX3
CONECT      CBV    4 CBX  CBS HBV1 HBV2
CONECT      CBS    4 CBV  CBH HBS1 HBS2
CONECT      CBH    4 CBS  CAQ HBH1 HBH2
CONECT      CAQ    4 CBH  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    3 CAE  OAA  OAC
CONECT      OAA    1 CAD
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CBE HAB1 HAB2
CONECT      CBE    4 CAB  CBK  OBD  HBE
CONECT      CBK    4 CBE  OBL HBK1 HBK2
CONECT      OBL    2 CBK  PBM
CONECT      PBM    4 OBL  OBU  OBF  OBN
CONECT      OBU    1 PBM
CONECT      OBF    2 PBM  HBF
CONECT      OBN    2 PBM  CBO
CONECT      CBO    4 OBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  OBG  CBQ  HBP
CONECT      OBG    2 CBP  HBG
CONECT      CBQ    4 CBP  OBR HBQ1 HBQ2
CONECT      OBR    2 CBQ  HBR
CONECT      OBD    2 CBE  CBC
CONECT      CBC    3 OBD  OBJ  CBB
CONECT      OBJ    1 CBC
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CBI HAR1 HAR2
CONECT      CBI    4 CAR  CBT HBI1 HBI2
CONECT      CBT    4 CBI  CBW HBT1 HBT2
CONECT      CBW    4 CBT  CBY HBW1 HBW2
CONECT      CBY    4 CBW HBY1 HBY2 HBY3
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBX3    1 CBX
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HBE    1 CBE
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
xxCONECT      HBF    1 OBF
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT      HBP    1 CBP
CONECT      HBG    1 OBG
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT      HBR    1 OBR
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBY3    1 CBY
END   
HET    DR9            126
HETSYN     DR9 (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETSYN   2 DR9 ORYL]OXY}-2-[(9E)-HEXADEC-9-ENOYLOXY]PROPYL (9E)-OCTADE
HETSYN   3 DR9 C-9-ENOATE
HETNAM     DR9 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL 
HETNAM   2 DR9 GLYCEROL
FORMUL      DR9    C40 H75 O10 P1

RESIDUE   DRA    106
CONECT      O4     2 C4   HO4
CONECT      C4     3 O4   C3   C16
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C16    3 C4   C15  C5
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H1
CONECT      C5     3 C16  O5   C17
CONECT      O5     1 C5
CONECT      C17    3 C5   C18  C6
CONECT      C18    3 C17  C12  C11
CONECT      C12    3 C15  C18  O12
CONECT      O12    1 C12
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C20    3 C6   C19  C7
CONECT      C19    3 C20  C11  C10
CONECT      C11    3 C18  C19  H11
CONECT      C10    4 C19  O10  C9   H10
CONECT      O10    2 C10  HO0
CONECT      C9     4 C10  O9   C13  C8
CONECT      O9     2 C9   HO9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C20  C8   O7   H7
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      O4'    2 C4'  C31
CONECT      C31    4 O4'  C32  O11  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  O16  C35  H33
CONECT      O16    2 C33 HO16
CONECT      O11    2 C31  C34
CONECT      C34    4 O11  C36  C35  H34
CONECT      C36    4 C34 H361 H362 H363
CONECT      C35    4 C33  C34  O13  H35
CONECT      O13    2 C35  C37
CONECT      C37    4 O13  O14  C38  H37
CONECT      O14    2 C37  C39
CONECT      C39    4 O14  C41  C42  H39
CONECT      C41    4 C39 H411 H412 H413
CONECT      C38    4 C37  C40 H381 H382
CONECT      C40    4 C38  C42 H401 H402
CONECT      C42    3 C39  C40  O15
CONECT      O15    1 C42
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO0    1 O10
CONECT      HO9    1 O9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     HO16    1 O16
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    DRA            106
HETNAM     DRA 11-DEOXY-BETA-RHODOMYCIN
FORMUL      DRA    C40 H51 N1 O14

RESIDUE   DRB    116
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  C20
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C39
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H383 H382 H381
CONECT      C39    4 C22  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C48 H462 H461
CONECT      O47    1 C48
CONECT      C48    3 C46  O47  N49
CONECT      N49    3 C48  C53  H49
CONECT      C50    4 C51  C57  C58  H50
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53  C59  H52
CONECT      C53    4 N49  C52  C54  H53
CONECT      C54    4 C53  C55  C58  H54
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57  C59  H56
CONECT      C57    4 C50  C56 H572 H571
CONECT      C58    4 C50  C54 H582 H581
CONECT      C59    4 C52  C56 H592 H591
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H49    1 N49
CONECT      H50    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT      H56    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
END   
HET    DRB            116
HETNAM     DRB DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C
HETNAM   2 DRB 9-ADAMANTANE RUTHENIUM (II)
FORMUL      DRB    C50 H57 N7 O1 Ru1 2+

RESIDUE   DRC     48
CONECT      O24    2 C21  C23
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 O24  C20 H211 H212
CONECT      C22    4 C23  N19 H221 H222
CONECT      C23    4 O24  C22 H231 H232
CONECT      N19    3 C20  C22  C18
CONECT      C18    4 N19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C15  H16
CONECT      C15    3 N16  O15  C4
CONECT      O15    1 C15
CONECT      N9     3 C9  HN91 HN92
CONECT      C4     3 C15  C3   C12
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C11  HC1
CONECT      C11    3 C1   C12  C9
CONECT      C12    3 C4   C11  N10
CONECT      C9     3 N9   C11  C13
CONECT      C13    3 C9   C14  C8
CONECT      C14    3 C13  N10  C5
CONECT      N10    2 C12  C14
CONECT      C8     3 C13  C7   HC8
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      C5     3 C14  C6   HC5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      HC3    1 C3
CONECT      HC2    1 C2
CONECT      HC1    1 C1
CONECT      HC8    1 C8
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
END   
HET    DRC             48
HETNAM     DRC 9-AMINO-N-[2-(4-MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMID
HETNAM   2 DRC E
FORMUL      DRC    C20 H22 N4 O2

RESIDUE   DRD     76
CONECT      CAV    3 CAY  CBA  HAV
CONECT      CAY    3 CAV  CAX  HAY
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAZ  HAW
CONECT      CAZ    3 CAW  CBA  HAZ
CONECT      CBA    3 CAV  CAZ  CBB
CONECT      CBB    3 CBA  OBO  CBC
CONECT      OBO    1 CBB
CONECT      CBC    3 CBB  CBH  CBD
CONECT      CBH    3 CBC  CBE  HBH
CONECT      CBD    3 CBC  CBG  HBD
CONECT      CBG    3 CBD  CBF  HBG
CONECT      CBF    3 CBG  CBK  CBE
CONECT      CBK    3 CBF  CBL  CAE
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM HBN1 HBN2 HBN3
CONECT      CBE    3 CBH  CBF  CBI
CONECT      CBI    3 CBE  CBJ  HBI
CONECT      CBJ    3 CBI  CAE  HBJ
CONECT      CAE    3 CBK  CBJ  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    4 OAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB  NAT HAA1 HAA2
CONECT      NAT    3 CAA  CAU  CAO
CONECT      CAU    3 NAT  CAM  HAU
CONECT      CAM    3 CAU  CAN  HAM
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 NAT  CAN  CAR
CONECT      CAR    3 CAO  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAS  HAP
CONECT      CAS    3 CAN  CAP  OAF
CONECT      OAF    2 CAS  CAG
CONECT      CAG    4 OAF  CAL  CAK  CAH
CONECT      CAL    4 CAG HAL1 HAL2 HAL3
CONECT      CAK    4 CAG HAK1 HAK2 HAK3
CONECT      CAH    3 CAG  OAJ  OAI
CONECT      OAJ    2 CAH  HAJ
CONECT      OAI    1 CAH
CONECT      HAJ    1 OAJ
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HBJ    1 CBJ
CONECT      HBI    1 CBI
CONECT      HBH    1 CBH
CONECT      HBD    1 CBD
CONECT      HBG    1 CBG
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBN3    1 CBN
CONECT      HAZ    1 CAZ
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
END   
HET    DRD             76
HETSYN     DRD 2-{1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1
HETSYN   2 DRD H-INDOL-4-YLOXY}-2-METHYLPROPIONIC ACID
HETNAM     DRD 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H
HETNAM   2 DRD -INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID
FORMUL      DRD    C35 H35 N1 O5

RESIDUE   DRE     44
CONECT      NAA    3 CAB HAA1 HAA2
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  NAH HAG1 HAG2
CONECT      NAH    3 CAG  CAI  HAH
CONECT      CAI    4 NAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    3 CAN HAO1 HAO2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 NAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 NAO
CONECT     HAO2    1 NAO
END   
HET    DRE             44
HETSYN     DRE BIS(HEXAMETHYLENE)TRIAMINE
HETNAM     DRE N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE
FORMUL      DRE    C12 H29 N3

RESIDUE   DRF     56
CONECT      O45    2 C44  H45
CONECT      C44    3 O45  O55  C41
CONECT      O55    1 C44
CONECT      C41    4 C44  O46  C40  H41
CONECT      O46    2 C41  C48
CONECT      C48    4 O46  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      C40    4 C41  C33 H401 H402
CONECT      C33    3 C40  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C30  H35
CONECT      C30    3 C35  O27  C31
CONECT      O27    2 C30  C24
CONECT      C24    4 O27  C23 H241 H242
CONECT      C23    4 C24  N22 H231 H232
CONECT      N22    3 C23  C11  C3
CONECT      C11    3 N22  C16  C12
CONECT      C16    3 C11  O21  C15
CONECT      O21    2 C16  C4
CONECT      C4     3 O21  C3   C5
CONECT      C3     3 N22  C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  H32
CONECT      H45    1 O45
CONECT      H41    1 C41
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    DRF             56
HETSYN     DRF RAGAGLITAZAR
HETNAM     DRF (2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHEN
HETNAM   2 DRF YL}PROPANOIC ACID
FORMUL      DRF    C25 H25 N1 O5

RESIDUE   DRG     26
CONECT      C4     3 C14  C3   HC4
CONECT      C14    3 C4   C5   C13
CONECT      C5     4 C14  C6  HC51 HC52
CONECT      C6     4 C5   C11 HC61 HC62
CONECT      C11    3 C6   C7   C12
CONECT      C7     3 C11  C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 H10C
CONECT      C12    3 C11  C10  C13
CONECT      C13    3 C14  C12  N1
CONECT      N1     2 C13  N2
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   N3
CONECT      N3     3 C3  HN31 HN32
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    DRG             26
HETNAM     DRG 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
FORMUL      DRG    C12 H11 N3

RESIDUE   DRH     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRH             69
HETNAM     DRH (2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRH ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRH    C27 H36 N2 O4

RESIDUE   DRI     25
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C5     4 C4   O5   C6   H5
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   CME
CONECT      CME    4 O4   H41  H42  H43
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    DRI             25
HETSYN     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-MANNOSE
HETNAM     DRI 4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOSE
FORMUL      DRI    C7 H14 O4

RESIDUE   DRJ     69
CONECT      CAB    4 CAO HAB1 HAB2 HAB3
CONECT      CAO    4 CAB  CBG HAO1 HAO2
CONECT      CBG    4 CAO  CAZ  CAC  OAX
CONECT      CAZ    3 CBG  OAE  OAD
CONECT      OAE    2 CAZ HOAE
CONECT      OAD    1 CAZ
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      OAX    2 CBG  CBB
CONECT      CBB    3 OAX  CAK  CAJ
CONECT      CAK    3 CBB  CAI  HAK
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CBB  CAH  HAJ
CONECT      CAH    3 CAJ  CBA  HAH
CONECT      CBA    3 CAI  CAH  CAT
CONECT      CAT    4 CBA  CAV HAT1 HAT2
CONECT      CAV    4 CAT  NBF HAV1 HAV2
CONECT      NBF    3 CAV  CAU  CBC
CONECT      CAU    4 NBF  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAA HAN1 HAN2
CONECT      CAA    4 CAN HAA1 HAA2 HAA3
CONECT      CBC    3 NBF  OAY  NAW
CONECT      OAY    2 CBC  CBE
CONECT      CBE    3 OAY  CAM  CBD
CONECT      CAM    3 CBE  CAG  HAM
CONECT      CAG    3 CAM  CAF  HAG
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAL    3 CAF  CBD  HAL
CONECT      CBD    3 CBE  CAL  NAW
CONECT      NAW    2 CBC  CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HOAE    1 OAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
END   
HET    DRJ             69
HETNAM     DRJ (2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PH
HETNAM   2 DRJ ENOXY)-2-METHYLBUTANOIC ACID
FORMUL      DRJ    C27 H36 N2 O4

RESIDUE   DRK     46
CONECT      OAA    1 CAS
CONECT      CAS    3 OAA  NAP  CAV
CONECT      NAP    2 CAS  CAW
CONECT      CAW    3 NAP  CAH  CAZ
CONECT      CAH    3 CAW  CAE  HAH
CONECT      CAE    3 CAH  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAG  CAZ  HAK
CONECT      CAZ    3 CAW  CAK  CAV
CONECT      CAV    3 CAS  CAZ  CAT
CONECT      CAT    3 CAV  NAQ  CAU
CONECT      NAQ    3 CAT  CAX HNAQ
CONECT      CAX    3 NAQ  CAI  CAY
CONECT      CAI    3 CAX  CAD  HAI
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAJ    3 CAF  CAY  HAJ
CONECT      CAY    3 CAX  CAJ  CAU
CONECT      CAU    3 CAT  CAY  NAO
CONECT      NAO    3 CAU  OAR HNAO
CONECT      OAR    2 NAO  CAM
CONECT      CAM    4 OAR  CAN  HAM HAMA
CONECT      CAN    4 CAM  CBA  HAN HANA
CONECT      CBA    4 CAN  OAC  CAL  HBA
CONECT      OAC    2 CBA HOAC
CONECT      CAL    4 CBA  OAB  HAL HALA
CONECT      OAB    2 CAL HOAB
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HNAO    1 NAO
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HBA    1 CBA
CONECT     HOAC    1 OAC
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HOAB    1 OAB
CONECT     HNAQ    1 NAQ
END   
HET    DRK             46
HETSYN     DRK Indirubin_E804
HETNAM     DRK 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-bii
HETNAM   2 DRK ndol-2'-one
FORMUL      DRK    C20 H19 N3 O4

RESIDUE   DRL     22
CONECT      C1A    4 C1I  H1A H1AA H1AB
CONECT      C1I    3 C1A  N1G  N1F
CONECT      N1G    2 C1I  C1J
CONECT      C1J    3 N1G  C1D  C1K
CONECT      C1D    4 C1J  C1C  H1D H1DA
CONECT      C1C    4 C1D  S1H  H1C H1CA
CONECT      S1H    2 C1C  C1E
CONECT      C1E    4 S1H  C1K  H1E H1EA
CONECT      C1K    3 C1J  C1E  C1L
CONECT      C1L    3 C1K  O1B  N1F
CONECT      O1B    1 C1L
CONECT      N1F    3 C1I  C1L HN1F
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     HN1F    1 N1F
END   
HET    DRL             22
HETNAM     DRL 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimid
HETNAM   2 DRL in-4-one
FORMUL      DRL    C8 H10 N2 O1 S1

RESIDUE   DRM     34
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  C6'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      C6'    4 P    O5' H6'1 H6'2
CONECT      O5'    2 C6'  C5'
CONECT      C5'    4 O5'  C4'  C1'  H5'
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C5'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    DRM             34
HETSYN     DRM 1-TRANS-(2-PHOSPHONOMETHOXYCYCLOPENTYL)URACIL, PMCP-U
HETNAM     DRM {[(1R,2S)-2-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CY
HETNAM   2 DRM CLOPENTYL]OXY}METHYLPHOSPHONIC ACID
FORMUL      DRM    C10 H15 N2 O6 P1

RESIDUE   DRN     56
CONECT      CBD    3 NBC  SAT  NAB
CONECT      NBC    2 CBD  HBC
CONECT      CBF    4 CBE  CA0 HBF1 HBF2
CONECT      CBE    4 CBF  SAT HBE1 HBE2
CONECT      CAY    4 NAH HAY1 HAY2 HAY3
CONECT      NAH    3 CAY  CAW  CAE
CONECT      CAW    3 NAH  CAG  HAW
CONECT      CAE    3 NAH  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 CAW  CAD  CAI
CONECT      CAI    3 CAG  CAT  CAJ
CONECT      CAT    3 CAI  OAZ  NAU
CONECT      OAZ    1 CAT
CONECT      NAU    3 CAT  CAV  HAU
CONECT      CAV    3 NAU  OAX  CAJ
CONECT      OAX    1 CAV
CONECT      CAJ    3 CAI  CAV  CAK
CONECT      CAK    3 CAJ  CAM  CAL
CONECT      CAM    3 CAK  CAP  CAN
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAM  CAS  NAO
CONECT      NAO    3 CAN  CAL  CA0
CONECT      CAL    3 CAK  NAO  HAL
CONECT      CA0    4 CBF  NAO HA01 HA02
CONECT      SAT    2 CBD  CBE
CONECT      NAB    3 CBD HAB1 HAB2
CONECT      HBC    1 NBC
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HAW    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAU    1 NAU
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
END   
HET    DRN             56
HETNAM     DRN BISINDOLYLMALEIMIDE IX
FORMUL      DRN    C25 H23 N5 O2 S1

RESIDUE   DRO     72
CONECT      CBF    3 CBG  CBE  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBE  HBJ
CONECT      CBE    3 CBF  CBJ  NBB
CONECT      NBB    3 CBE  CBD  CBA
CONECT      CBD    3 NBB  CBK  CBO
CONECT      CBK    3 CBD  CBL  HBK
CONECT      CBL    3 CBK  CBM  HBL
CONECT      CBM    3 CBL  CBN  HBM
CONECT      CBN    3 CBM  CBO  HBN
CONECT      CBO    3 CBD  CBN  HBO
CONECT      CBA    3 NBB  OBC  CAH
CONECT      OBC    1 CBA
CONECT      CAH    3 CBA  NAG  CAI
CONECT      NAG    2 CAH  NAF
CONECT      CAI    3 CAH  CL1  CAJ
CONECT      CL1    1 CAI
CONECT      CAJ    3 CAI  CAK  NAF
CONECT      CAK    4 CAJ HAK1 HAK2 HAK3
CONECT      NAF    3 NAG  CAJ  CAE
CONECT      CAE    3 NAF  CAA  CAD
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAY  HAC
CONECT      CAY    3 CAC  CAD  HAY
CONECT      CAD    3 CAE  CAY  CAL
CONECT      CAL    3 CAD  OAN  NAM
CONECT      OAN    1 CAL
CONECT      NAM    3 CAL  CAQ  CAO
CONECT      CAQ    4 NAM  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  CAW  CAS
CONECT      CAW    3 CAR  CAV  HAW
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAR  CAT  CAP
CONECT      CAP    4 CAS  CAO HAP1 HAP2
CONECT      CAO    4 NAM  CAP  CAX  HAO
CONECT      CAX    4 CAO  NAZ HAX1 HAX2
CONECT      NAZ    3 CAX HAZ1 HAZ2
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBO    1 CBO
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAY    1 CAY
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
END   
HET    DRO             72
HETNAM     DRO 1-(2-{[(3S)-3-(aminomethyl)-3,4-dihydroisoquinolin-2(1H
HETNAM   2 DRO )-yl]carbonyl}phenyl)-4-chloro-5-methyl-N,N-diphenyl-1H
HETNAM   3 DRO -pyrazole-3-carboxamide
FORMUL      DRO    C34 H30 Cl1 N5 O2

RESIDUE   DRP     32
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    DRP             32
HETNAM     DRP 2-DEOXYRIBOFURANOSYL-PYRIDINE-5'-MONOPHOSPHATE
FORMUL      DRP    C10 H14 N1 O6 P1

RESIDUE   DRQ     54
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAC  HAU
CONECT      CAC    3 CAU  CAD  CAA
CONECT      CAD    3 CAC  CAT  HAD
CONECT      CAT    3 CAD  CAS  CAF
CONECT      CAS    4 CAT  CAR  CAI  HAS
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAP  CAM  CAJ
CONECT      CAP    4 CAO HAP1 HAP2 HAP3
CONECT      CAM    4 CAO  OAN  CAL  HAM
CONECT      OAN    2 CAM HOAN
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAO  CAK  CAI  HAJ
CONECT      CAI    4 CAS  CAJ  CAH  HAI
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    3 CAT  CAG  CAE
CONECT      CAE    3 CAF  CAA  HAE
CONECT      CAA    3 CAC  CAE  OAB
CONECT      OAB    2 CAA HOAB
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT      HAD    1 CAD
CONECT      HAS    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT      HAM    1 CAM
CONECT     HOAN    1 OAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    DRQ             54
HETNAM     DRQ (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,
HETNAM   2 DRQ 5(10)-TRIENE-3,17-DIOL
FORMUL      DRQ    C22 H30 O2

RESIDUE   DRR    100
CONECT      CBR    4 CBQ  HBR HBRA HBRB
CONECT      CBQ    4 CBR  CBO  HBQ HBQA
CONECT      CBO    4 CBQ  CBP  CBN  HBO
CONECT      CBP    4 CBO  HBP HBPA HBPB
CONECT      CBN    4 CBO  NBM  CBS  HBN
CONECT      NBM    3 CBN  CBK HNBM
CONECT      CBK    3 NBM  OBL  CBA
CONECT      OBL    1 CBK
CONECT      CBS    3 CBN  OBT  NBU
CONECT      OBT    1 CBS
CONECT      NBU    3 CBS  CBV HNBU
CONECT      CBV    4 NBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBJ  HBW HBWA
CONECT      CBJ    4 CBW  OBI  HBJ HBJA
CONECT      OBI    2 CBJ  CBH
CONECT      CBH    3 OBI  CBG  CBE
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBC  HBF
CONECT      CBE    3 CBH  CBD  HBE
CONECT      CBD    3 CBE  CBC  HBD
CONECT      CBC    3 CBF  CBD  CBB
CONECT      CBB    4 CBC  CBA  HBB HBBA
CONECT      CBA    4 CBK  CBB  NAZ  HBA
CONECT      NAZ    3 CBA  CAX HNAZ
CONECT      CAX    3 NAZ  OAY  CAN
CONECT      OAY    1 CAX
CONECT      CAN    4 CAX  CAO  NAM  HAN
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    3 CAO  CAR  CAQ
CONECT      CAR    3 CAP  CAT  HAR
CONECT      CAT    3 CAR  CAU  HAT
CONECT      CAQ    3 CAP  CAS  HAQ
CONECT      CAS    3 CAQ  CAU  HAS
CONECT      CAU    3 CAT  CAS  OAV
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CAC  HAW HAWA
CONECT      CAC    4 CAW  CAB  HAC HACA
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAA    4 CAB  CAD  HAA HAAA
CONECT      CAD    3 CAA  OAE  N
CONECT      OAE    1 CAD
CONECT      N      3 CAD  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      NAM    3 CAN  C   HNAM
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HBPB    1 CBP
CONECT      HBN    1 CBN
CONECT     HNBM    1 NBM
CONECT     HNBU    1 NBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBG    1 CBG
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT      HBD    1 CBD
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBA    1 CBA
CONECT     HNAZ    1 NAZ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNAM    1 NAM
END   
HET    DRR            100
HETNAM     DRR (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methyl
HETNAM   2 DRR propyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptad
HETNAM   3 DRR eca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diaz
HETNAM   4 DRR abicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxam
HETNAM   5 DRR ide
FORMUL      DRR    C37 H51 N5 O7

RESIDUE   DRS     52
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAX    4 CAA  CAB  CAZ  HAX
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAZ    4 CAX  CAU  NAP  HAZ
CONECT      CAU    3 CAZ  OAE  N
CONECT      OAE    1 CAU
CONECT      N      3 CAU  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE2  CE1  OH
CONECT      OH     2 CZ   CAM
CONECT      CAM    4 OH   CAK  HAM HAMA
CONECT      CAK    4 CAM  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAN  HAL HALA
CONECT      CAN    4 CAL  CAS  HAN HANA
CONECT      CAS    3 CAN  OAC  NAP
CONECT      OAC    1 CAS
CONECT      NAP    3 CAZ  CAS HNAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAX    1 CAX
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAZ    1 CAZ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
END   
HET    DRS             52
HETNAM     DRS (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazab
HETNAM   2 DRS icyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic
HETNAM   3 DRS  acid
FORMUL      DRS    C19 H26 N2 O5

RESIDUE   DRT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    DRT             36
HETNAM     DRT 2'-DEOXY-L-RIBO-FURANOSYL THYMINE-5'-MONOPHOSPHATE
FORMUL      DRT    C10 H15 N2 O8 P1

RESIDUE   DRU     49
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  N13  H8
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H13
CONECT      C34    3 C33  C35  H14
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  N37  H16
CONECT      N37    3 RU   C32  C36
CONECT      CG     3 CD2  ND1  H17
CONECT      CD2    3 CG   NE2  H18
CONECT      ND1    3 RU   CG   CE1
CONECT      CE1    3 ND1  NE2  H19
CONECT      NE2    2 CD2  CE1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C33
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 CG
CONECT      H18    1 CD2
CONECT      H19    1 CE1
END   
HET    DRU             49
HETNAM     DRU DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      DRU    C23 H19 N6 Ru1 2+

RESIDUE   DRV     44
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    HA   HAA
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    SBA HNAO
CONECT      SBA    4 NAO  OAD  OAE  O5'
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      O5'    2 SBA  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      H8     1 C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HNAO    1 NAO
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    DRV             44
HETNAM     DRV [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 DRV etrahydrofuran-2-yl]methyl (aminoacetyl)sulfamate
FORMUL      DRV    C12 H17 N7 O7 S1

RESIDUE   DRW     53
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      NAC    3 SBA HNAC HNAA
CONECT      OAD    1 CAJ
CONECT      OAE    2 CAR HOAE
CONECT      OAF    1 SBA
CONECT      OAG    1 SBA
CONECT      OAH    1 CAR
CONECT      OAI    2 CAT HOAI
CONECT      CAJ    3 OAD  CAX  HAJ
CONECT      CAK    4 NAO  CAW  HAK HAKA
CONECT      CAL    4 NAP  CAV  HAL HALA
CONECT      CAM    4 CAV  CAW  HAM HAMA
CONECT      NAN    2 CAS  CAY
CONECT      NAO    3 CAK  CAV HNAO
CONECT      NAP    3 CAL  SBA HNAP
CONECT      SAQ    2 CAW  CAZ
CONECT      CAR    3 OAE  OAH  CAS
CONECT      CAS    3 NAN  CAR  CAZ
CONECT      CAT    4 CAA  OAI  CAX  HAT
CONECT      CAU    4 CAB  CAY  CAZ  HAU
CONECT      CAV    4 CAL  CAM  NAO  HAV
CONECT      CAW    4 CAK  CAM  SAQ  HAW
CONECT      CAX    4 CAJ  CAT  CAY  HAX
CONECT      CAY    4 NAN  CAU  CAX  HAY
CONECT      CAZ    4 SAQ  CAS  CAU  HAZ
CONECT      SBA    4 NAC  OAF  OAG  NAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HOAE    1 OAE
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAO    1 NAO
CONECT     HNAP    1 NAP
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
END   
HET    DRW             53
HETSYN     DRW Doripenem(open form)
HETNAM     DRW (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-meth
HETNAM   2 DRW yl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-y
HETNAM   3 DRW l}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      DRW    C15 H26 N4 O6 S2

RESIDUE   DRX     43
CONECT      CAO    3 CAP  CAZ  CAN
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CLR  CBB
CONECT      CLR    1 CAQ
CONECT      CBB    3 CAQ  CBA  HBB
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      CAZ    3 CAO  CBA  SBC
CONECT      SBC    2 CAZ  CAY
CONECT      CAY    3 SBC  CAN  HAY
CONECT      CAN    3 CAO  CAY  CAM
CONECT      CAM    4 CAN  PAD  CAL  HAM
CONECT      PAD    4 CAM  OAB  OAE  OAC
CONECT      OAB    2 PAD HOAB
CONECT      OAE    1 PAD
CONECT      OAC    2 PAD HOAC
CONECT      CAL    3 CAM  OAX  NAK
CONECT      OAX    1 CAL
CONECT      NAK    3 CAL  CAW HNAK
CONECT      CAW    3 NAK  CAV  CAJ
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    3 CAV  CAT  CAH
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAF  HAS
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAU  CAG  CAI
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAW  CAI  HAJ
CONECT      HAP    1 CAP
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAY    1 CAY
CONECT      HAM    1 CAM
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HNAK    1 NAK
CONECT      HAV    1 CAV
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    DRX             43
HETNAM     DRX [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO
HETNAM   2 DRX )-2-OXOETHYL]PHOSPHONIC ACID
FORMUL      DRX    C20 H15 Cl1 N1 O4 P1 S1

RESIDUE   DRY     70
CONECT      CAO    3 CAR  CAT  HAO
CONECT      CAR    3 CAO  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAS  HAP
CONECT      CAS    3 CAP  CAT  HAS
CONECT      CAT    3 CAO  CAS  CAU
CONECT      CAU    3 CAT  OBH  CAV
CONECT      OBH    1 CAU
CONECT      CAV    3 CAU  CBA  CAW
CONECT      CBA    3 CAV  CAX  HBA
CONECT      CAW    3 CAV  CAZ  HAW
CONECT      CAZ    3 CAW  CAY  HAZ
CONECT      CAY    3 CAZ  CBD  CAX
CONECT      CBD    3 CAY  CBE  CAE
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF HBG1 HBG2 HBG3
CONECT      CAX    3 CBA  CAY  CBB
CONECT      CBB    3 CAX  CBC  HBB
CONECT      CBC    3 CBB  CAE  HBC
CONECT      CAE    3 CBD  CBC  OAD
CONECT      OAD    2 CAE  CAC
CONECT      CAC    4 OAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB  NAM HAA1 HAA2
CONECT      NAM    3 CAA  CAN  CAH
CONECT      CAN    3 NAM  CAF  HAN
CONECT      CAF    3 CAN  CAG  HAF
CONECT      CAG    3 CAF  CAL  CAH
CONECT      CAL    3 CAG  CAI  HAL
CONECT      CAH    3 NAM  CAG  CAK
CONECT      CAK    3 CAH  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAL  CAJ  OBI
CONECT      OBI    2 CAI  CBJ
CONECT      CBJ    4 OBI  CBK HBJ1 HBJ2
CONECT      CBK    3 CBJ  OBM  OBL
CONECT      OBM    2 CBK  HBM
CONECT      OBL    1 CBK
CONECT      HBM    1 OBM
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBG3    1 CBG
CONECT      HAS    1 CAS
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
END   
HET    DRY             70
HETSYN     DRY {1-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPYL]-1H-
HETSYN   2 DRY INDOL-5-YLOXY}-ACETIC ACID
HETNAM     DRY [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-I
HETNAM   2 DRY NDOL-5-YL)OXY]ACETIC ACID
FORMUL      DRY    C33 H31 N1 O5

RESIDUE   DRZ     24
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4'O
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    3 C2'  O1   H1'
CONECT      O1     1 C1'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H4'O    1 O4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT     HO3'    1 O3'
END   
HET    DRZ             24
HETNAM     DRZ 3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHATE
FORMUL      DRZ    C5 H11 O7 P1

RESIDUE   DS2     70
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  HO1
CONECT      C2     3 C1   C3   C34
CONECT      O2     1 C64
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C26  C28  C38
CONECT      C28    3 C27  C29  O42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C2   H34 H34A H34B
CONECT      C38    4 C27  H38 H38A H38B
CONECT      O42    2 C28  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C44  C50  C54  C58
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C54    4 C48  H54 H54A H54B
CONECT      C58    4 C48  H58 H58A H58B
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    3 O1   O2   C63
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
END   
HET    DS2             70
HETNAM     DS2 {4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-meth
HETNAM   2 DS2 ylphenyl)pentan-3-yl]-2-methylphenoxy}acetic acid
FORMUL      DS2    C27 H38 O5

RESIDUE   DS3     79
CONECT      C1     3 C2   C6   O62
CONECT      O1     1 C67
CONECT      C2     3 C1   C3   C34
CONECT      O2     2 C67  HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C26  C28  C38
CONECT      C28    3 C27  C29  O42
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C2   H34 H34A H34B
CONECT      C38    4 C27  H38 H38A H38B
CONECT      O42    2 C28  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C44  C50  C54  C58
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C54    4 C48  H54 H54A H54B
CONECT      C58    4 C48  H58 H58A H58B
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    4 C63  C65  H64 H64A
CONECT      C65    4 C64  C66  H65 H65A
CONECT      C66    4 C65  C67  H66 H66A
CONECT      C67    3 O1   O2   C66
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
END   
HET    DS3             79
HETNAM     DS3 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-me
HETNAM   2 DS3 thylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
FORMUL      DS3    C30 H44 O5

RESIDUE   DS4     73
CONECT      C1     3 C2   C6   C51
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H4   H5
CONECT      C13    4 C10  C14  H6   H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C20    4 C12  H11  H12  H13
CONECT      C26    3 C11  C27  H14
CONECT      C27    3 C26  C28  C9
CONECT      C28    3 C27  C29  C8
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C11  C29  H16
CONECT      C34    4 C2   H17  H18  H19
CONECT      C9     4 C27  H20  H21  H22
CONECT      C8     3 C28  C43  H23
CONECT      C43    3 C8   C44  H24
CONECT      C44    4 C43  O47  C7   C15
CONECT      O47    2 C44  H25
CONECT      C7     4 C44  F5   F6   F4
CONECT      F5     1 C7
CONECT      C15    4 C44  F2   F3   F1
CONECT      F2     1 C15
CONECT      F3     1 C15
CONECT      F1     1 C15
CONECT      F6     1 C7
CONECT      F4     1 C7
CONECT      C50    3 C51  C55  H26
CONECT      C51    3 C1   C50  C52
CONECT      C52    3 C51  C53  H27
CONECT      C53    3 C52  C54  F60
CONECT      C54    3 C53  C55  C56
CONECT      C55    3 C50  C54  H28
CONECT      C56    4 C54  C57  H29  H30
CONECT      C57    3 C56  O58  O59
CONECT      O58    1 C57
CONECT      O59    2 C57  H31
CONECT      F60    1 C53
CONECT      H1     1 C3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C34
CONECT      H18    1 C34
CONECT      H19    1 C34
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C8
CONECT      H24    1 C43
CONECT      H25    1 O47
CONECT      H26    1 C50
CONECT      H27    1 C52
CONECT      H28    1 C55
CONECT      H29    1 C56
CONECT      H30    1 C56
CONECT      H31    1 O59
END   
HET    DS4             73
HETNAM     DS4 [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifl
HETNAM   2 DS4 uoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}
HETNAM   3 DS4 pentan-3-yl)biphenyl-4-yl]acetic acid
FORMUL      DS4    C32 H31 F7 O3

RESIDUE   DS5     72
CONECT      C1     3 C2   O2   C6
CONECT      O1     2 C15  H1
CONECT      C2     3 C1   C3   C24
CONECT      O2     2 C1   C25
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 C4   C8   C20  C22
CONECT      C8     3 C7   C9   C19
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10  H6   H7   H8
CONECT      C12    3 C10  C13  C18
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    4 O1   C14  C16  C17
CONECT      C16    4 C15  F1   F2   F3
CONECT      C17    4 C15  F4   F5   F6
CONECT      C18    3 C12  C19  H9
CONECT      C20    4 C7   C21  H10  H11
CONECT      C26    4 C27  C25  O3   H12
CONECT      C27    4 C26  C28  H13  H14
CONECT      C28    4 C27  C29  H15  H16
CONECT      C29    3 C28  O5   O4
CONECT      C22    4 C7   C23  H17  H18
CONECT      C21    4 C20  H19  H20  H21
CONECT      C23    4 C22  H22  H23  H24
CONECT      C19    3 C8   C18  H25
CONECT      C24    4 C2   H26  H27  H28
CONECT      C25    4 O2   C26  H29  H30
CONECT      F1     1 C16
CONECT      F2     1 C16
CONECT      F3     1 C16
CONECT      F4     1 C17
CONECT      F5     1 C17
CONECT      F6     1 C17
CONECT      O3     2 C26  H31
CONECT      O5     1 C29
CONECT      O4     2 C29  H32
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C18
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C19
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C24
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 O3
CONECT      H32    1 O4
END   
HET    DS5             72
HETNAM     DS5 (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[4,4,4-trif
HETNAM   2 DS5 luoro-3-hydroxy-3-(trifluoromethyl)but-1-yn-1-yl]phenyl
HETNAM   3 DS5 }pentan-3-yl)phenoxy]pentanoic acid
FORMUL      DS5    C29 H32 F6 O5

RESIDUE   DS6     82
CONECT      C1     3 C2   C6   O62
CONECT      O1     2 C64  HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C34
CONECT      C7     4 C28  C43  H7   H7A
CONECT      C8     4 C48  H8   H8A  H8B
CONECT      C9     4 C27  H9   H9A  H9B
CONECT      C10    4 C4   C11  C12  C13
CONECT      C11    3 C10  C26  C30
CONECT      C12    4 C10  C20  H12 H12A
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C48  H15 H15A H15B
CONECT      C16    3 O2   C17  O71
CONECT      C17    4 C16  C67  H17 H17A
CONECT      C18    4 C48  H18 H18A H18B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C26    3 C11  C27  H26
CONECT      C27    3 C9   C26  C28
CONECT      C28    3 C7   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C11  C29  H30
CONECT      C34    4 C6   H34 H34A H34B
CONECT      C43    4 C7   C44  H43 H43A
CONECT      C44    4 C43  O47  C48  H44
CONECT      O47    2 C44 HO47
CONECT      C48    4 C8   C15  C18  C44
CONECT      O62    2 C1   C63
CONECT      C63    4 O62  C64  H63 H63A
CONECT      C64    4 O1   C63  C67  H64
CONECT      C67    4 C17  C64  H67 H67A
CONECT      O71    2 C16 HO71
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     HO47    1 O47
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     HO71    1 O71
END   
HET    DS6             82
HETNAM     DS6 (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylp
HETNAM   2 DS6 entyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pent
HETNAM   3 DS6 anoic acid
FORMUL      DS6    C31 H46 O5

RESIDUE   DSA     60
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  O22
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C25  O24
CONECT      C25    3 C20  C24  H25
CONECT      C18    3 C19  C16  N17
CONECT      C19    3 C20  C18  H19
CONECT      C16    3 C18  N12  O16
CONECT      C6     3 C7   C5   O6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N12
CONECT      C11    4 C10  N12 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C26    4 O22 H261 H262 H263
CONECT      C27    4 O23 H271 H272 H273
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C14  N1
CONECT      C14    3 C2   O15  O14
CONECT      C28    4 O24 H281 H282 H283
CONECT      C15    4 O15 H151 H152 H153
CONECT      N17    3 C21  C18  H17
CONECT      N12    3 C16  C8   C11
CONECT      N1     3 C5   C2   H1
CONECT      O24    2 C24  C28
CONECT      O16    1 C16
CONECT      O6     2 C6   H6
CONECT      O22    2 C22  C26
CONECT      O23    2 C23  C27
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 N17
CONECT      H1     1 N1
CONECT      H6     1 O6
END   
HET    DSA             60
HETSYN     DSA (+)DUOCARMYCIN SA
HETNAM     DSA 4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHOXY-1H-INDOLE-2-CARB
HETNAM   2 DSA ONYL)-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOX
HETNAM   3 DSA YLIC ACID METHYL ESTER
FORMUL      DSA    C25 H25 N3 O7

RESIDUE   DSB     30
CONECT      C1     3 O2   C2   O1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C5     4 C6   C4   H51  H52
CONECT      O1     2 C1   H11
CONECT      C6     4 C5   C7   H61  H62
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10 H111
CONECT      O12    1 C10
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C3   C5   O4
CONECT      O4     1 C4
CONECT      O7     1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 O11
END   
HET    DSB             30
HETNAM     DSB 4,7-DIOXOSEBACIC ACID
FORMUL      DSB    C10 H14 O6

RESIDUE   DSC     41
CONECT      S      4 O1S  O2S  O3S  C1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    DSC             41
HETNAM     DSC DODECANESULFONATE ION
FORMUL      DSC    C12 H25 O3 S1 1-

RESIDUE   DSD     36
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   N7   H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      N7     3 C7   C    HN7
CONECT      C      3 N7   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N8     3 C8  HN81 HN82
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN7    1 N7
CONECT      HXT    1 OXT
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    DSD             36
HETNAM     DSD 7-(CARBOXYAMINO)-8-AMINO-NONANOIC ACID
FORMUL      DSD    C10 H20 N2 O4

RESIDUE   DSE     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HG     1 OG
END   
HET    DSE             17
HETNAM     DSE N-METHYL-D-SERINE
FORMUL      DSE    C4 H9 N1 O3

RESIDUE   DSF     12
CONECT      FAA    1 CAH
CONECT      FAB    1 CAH
CONECT      FAC    1 CAI
CONECT      FAD    1 CAJ
CONECT      FAE    1 CAJ
CONECT      FAF    1 CAJ
CONECT      OAG    2 CAH  CAI
CONECT      CAH    4 FAA  FAB  OAG  HAH
CONECT      CAI    4 FAC  OAG  CAJ  HAI
CONECT      CAJ    4 FAD  FAE  FAF  CAI
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    DSF             12
HETSYN     DSF DESFLURANE
HETNAM     DSF (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane
FORMUL      DSF    C3 H2 F6 O1

RESIDUE   DSG     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    DSG             17
HETNAM     DSG D-ASPARAGINE
FORMUL      DSG    C4 H8 N2 O3

RESIDUE   DSH     43
CONECT      N      3 CA   HN   HNA
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 N    CB   HA   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CG   C5'
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CA
CONECT      HBA    1 CB
END   
HET    DSH             43
HETNAM     DSH 5'-S-(3-aminopropyl)-5'-thioadenosine
FORMUL      DSH    C13 H20 N6 O3 S1

RESIDUE   DSI     48
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  N17
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C18    3 C19  N17  C16
CONECT      C19    3 C20  C18  H19
CONECT      N17    3 C21  C18  H17
CONECT      C16    3 C18  O16  N12
CONECT      O16    1 C16
CONECT      C6     3 C7   O6   C5
CONECT      C7     3 C6   C8   H7
CONECT      O6     2 C6   H6
CONECT      C8     3 C7   N12  C9
CONECT      N12    3 C16  C8   C11
CONECT      C11    4 N12  C10 H111 H112
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C9     3 C8   C10  C4
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C14
CONECT      N1     3 C5   C2   H1
CONECT      C14    3 C2   O15  O14
CONECT      O15    2 C14  C15
CONECT      O14    1 C14
CONECT      C15    4 O15 H151 H152 H153
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H17    1 N17
CONECT      H7     1 C7
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    DSI             48
HETSYN     DSI (+)DUOCARMYCIN SA-INDOLE
HETNAM     DSI 4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TET
HETNAM   2 DSI RAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL 
HETNAM   3 DSI ESTER
FORMUL      DSI    C22 H19 N3 O4

RESIDUE   DSK     47
CONECT      OAA    2 CAJ HOAA
CONECT      OAB    2 CAK HOAB
CONECT      OAC    2 CAN HOAC
CONECT      OAD    2 CAO HOAD
CONECT      OAE    2 CAP HOAE
CONECT      OAF    2 CAQ HOAF
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAS HOAH
CONECT      OAI    2 CAT HOAI
CONECT      CAJ    4 OAA  CAN  HAJ HAJA
CONECT      CAK    4 OAB  CAU  HAK HAKA
CONECT      CAL    4 CAO  SAV  HAL HALA
CONECT      CAM    4 CAP  SAV  HAM HAMA
CONECT      CAN    4 OAC  CAJ  CAQ  HAN
CONECT      CAO    4 OAD  CAL  CAR  HAO
CONECT      CAP    4 OAE  CAM  CAT  HAP
CONECT      CAQ    4 OAF  CAN  CAS  HAQ
CONECT      CAR    4 OAG  CAO  CAS  HAR
CONECT      CAS    4 OAH  CAQ  CAR  HAS
CONECT      CAT    4 OAI  CAP  CAU  HAT
CONECT      CAU    4 CAK  CAT  SAV  HAU
CONECT      SAV    3 CAL  CAM  CAU
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    DSK             47
HETNAM     DSK (2R,3S,4S)-1-[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyh
HETNAM   2 DSK eptyl]-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophe
HETNAM   3 DSK nium (non-preferred name)
FORMUL      DSK    C12 H25 O9 S1 1+

RESIDUE   DSL    138
CONECT      C06    4 C07 H061 H062 H063
CONECT      C07    3 C06  C08  C09
CONECT      C08    4 C07 H081 H082 H083
CONECT      C09    3 C07  C10  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    3 C27  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    3 C32  C35  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    3 C37  C40  H39
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  C44
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    3 C42  C45  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    3 C46  C48  C49
CONECT      C48    4 C47 H481 H482 H483
CONECT      C49    3 C47  C50  H49
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    3 C51  C53  C54
CONECT      C53    4 C52 H531 H532 H533
CONECT      C54    3 C52  C55  H54
CONECT      C55    4 C54  O56 H551 H552
CONECT      O56    2 C55  P57
CONECT      P57    4 O56  O58  O59  O60
CONECT      O58    1 P57
CONECT      O59    2 P57  H59
CONECT      O60    2 P57  H60
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H54    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
xxCONECT      H60    1 O60
xxCONECT      H59    1 O59
END   
HET    DSL            138
HETNAM     DSL MONO-TRANS, OCTA-CIS DECAPRENYL-PHOSPHATE
FORMUL      DSL    C50 H83 O4 P1

RESIDUE   DSM     42
CONECT      C18    4 N2  H181 H182 H183
CONECT      N2     3 C18  C17  HN2
CONECT      C17    4 N2   C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N1  H151 H152
CONECT      N1     3 C15  C14  C11
CONECT      C14    3 N1   C1   C13
CONECT      C1     3 C14  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C13  H4
CONECT      C13    3 C14  C4   C5
CONECT      C5     4 C13  C6   H51  H52
CONECT      C6     4 C5   C12  H61  H62
CONECT      C12    3 C6   C11  C7
CONECT      C11    3 N1   C12  C10
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN2    1 N2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    DSM             42
HETNAM     DSM 3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPR
HETNAM   2 DSM OPAN-1-AMINE
FORMUL      DSM    C18 H22 N2

RESIDUE   DSN     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
END   
HET    DSN             14
HETNAM     DSN D-SERINE
FORMUL      DSN    C3 H7 N1 O3

RESIDUE   DSO     83
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C2     4 C1   C3   C4   H2C
CONECT      C3     4 C2   C8  H3C1 H3C2
CONECT      C4     4 C2   C9  H4C1 H4C2
CONECT      C5     4 C1   C6   C7   H5C
CONECT      C6     4 C5   C8  H6C1 H6C2
CONECT      C7     4 C5   C9  H7C1 H7C2
CONECT      C8     4 C3   C6   C10  H8C
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9  H101 H102
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    4 N21 H231 H232 H233
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  S36  H34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2C    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5C    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
END   
HET    DSO             83
HETNAM     DSO ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALEN
HETNAM   2 DSO E-1-SULFONYLAMINO-OCTYL-AMIDE
FORMUL      DSO    C31 H45 N3 O3 S1

RESIDUE   DSP     16
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    DSP             16
HETNAM     DSP D-ASPARTIC ACID
FORMUL      DSP    C4 H7 N1 O4

RESIDUE   DSR     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H4S    1 S4
END   
HET    DSR             22
HETNAM     DSR 2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRANOSIDE
FORMUL      DSR    C6 H12 O3 S1

RESIDUE   DSS     14
CONECT      S      3 O    C1   C2
CONECT      O      1 S
CONECT      C1     4 S    H11  H12  H13
CONECT      C2     4 S    S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    DSS             14
HETNAM     DSS METHYL METHYLSULFINYLMETHYL SULFIDE
FORMUL      DSS    C3 H8 O1 S2

RESIDUE   DST     28
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O6   O5   O2
CONECT      O6     2 P1   HO6
CONECT      O5     1 P1
CONECT      O2     2 P1   P3
CONECT      P3     4 O2   O8   O7   S9
CONECT      O8     2 P3   HO8
CONECT      O7     1 P3
CONECT      S9     2 P3   C10
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    DST             28
HETNAM     DST DIMETHYLALLYL S-THIOLODIPHOSPHATE
FORMUL      DST    C5 H14 O6 P2 S1

RESIDUE   DSU     74
CONECT      O1N    1 C1N
CONECT      C1N    3 O1N  C2N  O6'
CONECT      C2N    4 C1N  C3N H2N1 H2N2
CONECT      C3N    4 C2N  C4N H3N1 H3N2
CONECT      C4N    4 C3N  C5N H4N1 H4N2
CONECT      C5N    4 C4N  C6N H5N1 H5N2
CONECT      C6N    4 C5N  C7N H6N1 H6N2
CONECT      C7N    4 C6N  C8N H7N1 H7N2
CONECT      C8N    4 C7N  C9N H8N1 H8N2
CONECT      C9N    4 C8N  C10 H9N1 H9N2
CONECT      C10    4 C9N H101 H102 H103
CONECT      O6'    2 C1N  C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O2'  C4'  H5'
CONECT      O2'    2 C5'  C2'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H6
CONECT      C2'    4 O2'  C3'  C1'  O1
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      O1'    2 C1'  H1'
CONECT      O1     2 C2'  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   O6   C4   H5
CONECT      O6     2 C5   C6
CONECT      C6     4 O6   H61  H62  H63
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT     H7N1    1 C7N
CONECT     H7N2    1 C7N
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H9N1    1 C9N
CONECT     H9N2    1 C9N
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 O4'
CONECT      H3'    1 C3'
CONECT      H6     1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1'    1 O1'
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    DSU             74
HETNAM     DSU ((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3
HETNAM   2 DSU S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PY
HETNAM   3 DSU RAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
FORMUL      DSU    C22 H40 O12

RESIDUE   DSV     41
CONECT      C1     3 C2   C6   S21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S10
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S10    2 C3   C11
CONECT      C11    3 S10  C12  CY1
CONECT      C12    3 C4   C11  CY2
CONECT      CY1    3 C11  CZ1  HY1
CONECT      CZ1    3 CY1  CZ2  HZ1
CONECT      CZ2    3 CZ1  CY2  HZ2
CONECT      CY2    3 C12  CZ2  HY2
CONECT      S21    4 C1   O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21  C10 HN24
CONECT      C10    4 N24  CBC  C37  H10
CONECT      CBC    4 C10  CC1  CC2  HBC
CONECT      CC1    4 CBC  HC1 HC1A HC1B
CONECT      CC2    4 CBC  HC2 HC2A HC2B
CONECT      C37    3 C10  O39  O40
CONECT      O39    1 C37
CONECT      O40    2 C37 HO40
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HY1    1 CY1
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HY2    1 CY2
CONECT     HN24    1 N24
CONECT      HC1    1 CC1
CONECT     HC1A    1 CC1
CONECT     HC1B    1 CC1
CONECT      HBC    1 CBC
CONECT      HC2    1 CC2
CONECT     HC2A    1 CC2
CONECT     HC2B    1 CC2
CONECT      H10    1 C10
CONECT     HO40    1 O40
END   
HET    DSV             41
HETNAM     DSV N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine
FORMUL      DSV    C17 H17 N1 O4 S2

RESIDUE   DSX     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C4   C13 H101 H102
CONECT      C13    4 C10  C14  N18  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  HN6
CONECT      C17    4 N16 H171 H172 H173
CONECT      N18    3 C13  C19  HN8
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  C27  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C27    4 C21  C28  C35  H27
CONECT      C28    4 C27  S29 H281 H282
CONECT      S29    2 C28  C30
CONECT      C30    3 S29  S31  C34
CONECT      S31    2 C30  C32
CONECT      C32    3 S31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      C35    3 C27  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  O38  HN7
CONECT      O38    2 N37  HO8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      HN6    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN8    1 N18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      HN7    1 N37
CONECT      HO8    1 O38
END   
HET    DSX             63
HETSYN     DSX BB-99
HETNAM     DSX BATIMASTAT
FORMUL      DSX    C23 H31 N3 O4 S2

RESIDUE   DSY     30
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      O3S    1 S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HOS2    1 O2S
END   
HET    DSY             30
HETNAM     DSY 5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
FORMUL      DSY    C12 H13 N1 O3 S1

RESIDUE   DSZ     50
CONECT      C      3 O    CA   NAT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  SBE
CONECT      NAT    3 C    SBE HNAT
CONECT      OAX    1 SBE
CONECT      OAY    1 SBE
CONECT      SBE    4 O5'  NAT  OAX  OAY
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HNAT    1 NAT
CONECT     HOD1    1 OD1
END   
HET    DSZ             50
HETNAM     DSZ 5'-O-(L-alpha-aspartylsulfamoyl)adenosine
FORMUL      DSZ    C14 H19 N7 O9 S1

RESIDUE    DT     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
END   
HET    DT              36
HETNAM     DT  THYMIDINE-5'-MONOPHOSPHATE
FORMUL      DT     C10 H15 N2 O8 P1

RESIDUE   DT1     50
CONECT      O3     1 S1
CONECT      S1     4 O3   O2   N6   C16
CONECT      O2     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      C20    4 O1   C1  H201 H202
CONECT      O1     2 C7   C20
CONECT      C1     4 C20  C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT1             50
HETNAM     DT1 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDI
HETNAM   2 DT1 N-7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT1    C18 H22 N6 O3 S1

RESIDUE   DT2     48
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT2             48
HETNAM     DT2 4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-
HETNAM   2 DT2 7-YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT2    C17 H21 N7 O2 S1

RESIDUE   DT3     20
CONECT      C2     4 C3   O3   C1   H2
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   S2   H41  H42
CONECT      S2     4 C4   O4   O5   O6
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    DT3             20
HETNAM     DT3 (2S,3S)-2,3-DIHYDROXY-4-SULFANYLBUTANE-1-SULFONATE
FORMUL      DT3    C4 H9 O5 S2 1-

RESIDUE   DT4     50
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   N6   C16
CONECT      O3     1 S1
CONECT      N6     3 S1  H6N1 H6N2
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C18  N5
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   C11
CONECT      C11    3 N3   N4   H11
CONECT      C10    3 N2   N4   N1
CONECT      N4     2 C11  C10
CONECT      N1     2 C10  C7
CONECT      C7     3 N1   C8   N7
CONECT      C8     3 C9   C7   H8
CONECT      N7     3 C7   C1   H7
CONECT      C1     4 N7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   N8   C5   H4
CONECT      N8     3 C4  H8N1 H8N2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT4             50
HETNAM     DT4 4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]P
HETNAM   2 DT4 YRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE
FORMUL      DT4    C17 H22 N8 O2 S1

RESIDUE   DT5     47
CONECT      N6     3 S1   H6   H7
CONECT      S1     4 N6   O2   O3   C16
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C16    3 S1   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  N5
CONECT      N5     3 C13  C9   H5
CONECT      C9     3 N5   N2   C8
CONECT      N2     3 C9   C10  N3
CONECT      C10    3 N2   N1   N4
CONECT      N1     2 C10  C7
CONECT      N4     2 C10  C11
CONECT      C11    3 N4   N3   H11
CONECT      N3     2 N2   C11
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 N1   C8   O1
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H6     1 N6
CONECT      H7     1 N6
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    DT5             47
HETNAM     DT5 4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-
HETNAM   2 DT5 YL]AMINO}BENZENESULFONAMIDE
FORMUL      DT5    C17 H20 N6 O3 S1

RESIDUE   DT6     36
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C4   C9   HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N3   C5   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O8     1 C9
CONECT      C9     3 N3   O8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    DT6             36
HETNAM     DT6 2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose
FORMUL      DT6    C10 H18 N2 O6

RESIDUE   DT7     34
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      CAB    4 OAL  HAB HABA HABB
CONECT      NAD    3 SAS HNAD HNAA
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAM  CAN  HAG
CONECT      CAH    3 CAO  CAP  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  NAR  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      OAL    2 CAB  CAO
CONECT      CAM    3 CAG  CAI  CAP
CONECT      CAN    3 CAG  OAK  CAO
CONECT      CAO    3 CAH  OAL  CAN
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAJ  CAQ  SAS
CONECT      SAS    4 NAD  OAE  OAF  NAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    DT7             34
HETNAM     DT7 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
FORMUL      DT7    C11 H16 N2 O4 S1

RESIDUE   DT8     68
CONECT      O34    1 C21
CONECT      C21    3 O34  N35  C17
CONECT      N35    3 C21  C37  C36
CONECT      C37    4 N35 H371 H372 H373
CONECT      C36    4 N35 H361 H362 H363
CONECT      C17    4 C21  C18  C16  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C13 H191 H192
CONECT      C13    4 C19  N12  C15  H13
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O14  C8
CONECT      O14    1 C11
CONECT      C8     3 C11  N7   C9
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C1
CONECT      CL1    1 C2
CONECT      C9     3 C8   C6   H9
CONECT      C6     3 C5   C9   C1
CONECT      C1     3 C2   C6   H1
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C13  C16  N20  H15
CONECT      N20    3 C15  C22 HN20
CONECT      C22    3 N20  O32  C23
CONECT      O32    1 C22
CONECT      C23    3 C22  S27  N24
CONECT      S27    2 C23  C26
CONECT      C26    3 S27  C28  C25
CONECT      C28    4 C26  N29 H281 H282
CONECT      N29    3 C28  C33  C30
CONECT      C33    4 N29 H331 H332 H333
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C25 H311 H312
CONECT      C25    3 C26  C31  N24
CONECT      N24    2 C23  C25
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT     HN12    1 N12
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     HN20    1 N20
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    DT8             68
HETSYN     DT8 (1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIM
HETSYN   2 DT8 ETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOL
HETSYN   3 DT8 O[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
HETNAM     DT8 N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(D
HETNAM   2 DT8 IMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDR
HETNAM   3 DT8 OTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE
FORMUL      DT8    C26 H31 Cl1 N6 O3 S1

RESIDUE   DT9     37
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      CAB    4 OAL  HAB HABA HABB
CONECT      CAC    4 CAQ  HAC HACA HACB
CONECT      NAD    3 SAS HNAD HNAA
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAM  CAN  HAG
CONECT      CAH    3 CAO  CAP  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  NAR  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      OAL    2 CAB  CAO
CONECT      CAM    3 CAG  CAI  CAP
CONECT      CAN    3 CAG  OAK  CAO
CONECT      CAO    3 CAH  OAL  CAN
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAC  CAP  NAR  HAQ
CONECT      NAR    3 CAJ  CAQ  SAS
CONECT      SAS    4 NAD  OAE  OAF  NAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    DT9             37
HETNAM     DT9 (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1
HETNAM   2 DT9 H)-sulfonamide
FORMUL      DT9    C12 H18 N2 O4 S1

RESIDUE   DTA     62
CONECT      N62    3 C62 H621 H622
CONECT      C62    3 N62  N12  C52
CONECT      N12    2 C62  C22
CONECT      C22    3 N12  N32  H22
CONECT      N32    2 C22  C42
CONECT      C42    3 N32  C52  N92
CONECT      C52    3 C62  C42  N72
CONECT      N72    2 C52  C82
CONECT      C82    3 N72  N92  H82
CONECT      N92    3 C42  C82  C1'
CONECT      C1'    4 N92  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  S5' H5'1 H5'2
CONECT      S5'    2 C5'  S5R
CONECT      S5R    2 S5'  C5R
CONECT      C5R    4 S5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C2R    4 C3R  O2R  C1R  H2R
CONECT      O2R    2 C2R HO2R
CONECT      C1R    4 O4R  C2R  N91  H1R
CONECT      N91    3 C1R  C81  C41
CONECT      C81    3 N91  N71  H81
CONECT      N71    2 C81  C51
CONECT      C51    3 N71  C41  C61
CONECT      C41    3 N91  C51  N31
CONECT      N31    2 C41  C21
CONECT      C21    3 N31  N11  H21
CONECT      N11    2 C21  C61
CONECT      C61    3 C51  N11  N61
CONECT      N61    3 C61 H611 H612
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H22    1 C22
CONECT      H82    1 C82
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H2R    1 C2R
CONECT     HO2R    1 O2R
CONECT      H1R    1 C1R
CONECT      H81    1 C81
CONECT      H21    1 C21
CONECT     H611    1 N61
CONECT     H612    1 N61
END   
HET    DTA             62
HETSYN     DTA DI-(5'-THIOADENOSINE)
HETNAM     DTA (2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE
HETNAM   2 DTA )]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL
HETNAM   3 DTA ]
FORMUL      DTA    C20 H24 N10 O6 S2

RESIDUE   DTB     33
CONECT      CN     3 O    N2   N1
CONECT      O      1 CN
CONECT      N2     3 CN   CR   HN2
CONECT      CR     4 N2   CS   CE   HCR
CONECT      CS     4 CR   N1   CT   HCS
CONECT      N1     3 CN   CS   HN1
CONECT      CT     4 CS  HCT1 HCT2 HCT3
CONECT      CE     4 CR   CD  HCE1 HCE2
CONECT      CD     4 CE   CG  HCD1 HCD2
CONECT      CG     4 CD   CB  HCG1 HCG2
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CA     4 CB   C   HCA1 HCA2
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    1 C
CONECT      OI2    2 C   HOI2
CONECT      HN2    1 N2
CONECT      HCR    1 CR
CONECT      HCS    1 CS
CONECT      HN1    1 N1
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HOI2    1 OI2
END   
HET    DTB             33
HETSYN     DTB D-DETHIOBIOTIN
HETNAM     DTB 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID
FORMUL      DTB    C10 H18 N2 O3

RESIDUE   DTC     37
CONECT      O5     2 C10  C6
CONECT      C10    3 O5   C9   C4
CONECT      C9     3 C10  C8   C1
CONECT      C8     3 C9   O17  C7
CONECT      O17    1 C8
CONECT      C7     4 C8   C15  C6   HC7
CONECT      C15    4 C7   C13 H151 H152
CONECT      C6     3 O5   C7   O16
CONECT      O16    1 C6
CONECT      C1     3 C9   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C10  C3   HC4
CONECT      C5     3 C20  C16  HC5
CONECT      C20    3 C5   C19  C14
CONECT      C19    3 C20  C18  O21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C5   C17  H16
CONECT      O21    2 C19  C12
CONECT      C12    3 O21  O32  C13
CONECT      O32    1 C12
CONECT      C13    4 C15  C12  C14  H13
CONECT      C14    3 C20  C13  O38
CONECT      O38    1 C14
CONECT      HC7    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    DTC             37
HETSYN     DTC DICOUMAROL
HETNAM     DTC BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]
FORMUL      DTC    C19 H12 O6

RESIDUE   DTD     16
CONECT      S1     2 C1   S4
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 S1   C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    DTD             16
HETNAM     DTD DITHIANE DIOL
FORMUL      DTD    C4 H8 O2 S2

RESIDUE   DTE     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CZ2    3 CE2  CH2  CL
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      O      1 C
CONECT      CL     1 CZ2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
END   
HET    DTE             27
HETNAM     DTE 7-CL-D-TRYPTOPHAN
FORMUL      DTE    C11 H11 Cl1 N2 O2

RESIDUE   DTF     94
CONECT      CBR    3 CAU  CBQ  CBP
CONECT      CAU    3 CBR  CAL HAU1
CONECT      CAL    3 CAU  CAK HAL1
CONECT      CAK    3 CAL  CAS HAK1
CONECT      CAS    3 CAK  CBQ HAS1
CONECT      CBQ    3 CBR  CAS  CAT
CONECT      CAT    3 CBQ  CAM HAT1
CONECT      CAM    3 CAT  CAP HAM1
CONECT      CAP    3 CAM  CBP HAP1
CONECT      CBP    3 CBR  CAP  CBE
CONECT      CBE    4 CBP  CBT HBE1 HBE2
CONECT      CBT    4 CBE  CAY  CBB HBT1
CONECT      CAY    4 CBT  CAI HAY1 HAY2
CONECT      CAI    3 CAY  CAJ HAI1
CONECT      CAJ    3 CAI  CBS HAJ1
CONECT      CBB    4 CBT  NBG HBB1 HBB2
CONECT      NBG    3 CBB  C    HAA
CONECT      C      3 NBG  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   HAE  HAD
CONECT      N      3 CA   CBM  HAB
CONECT      CBM    3 N    OAE  CBV
CONECT      OAE    1 CBM
CONECT      CBV    4 CBM  CAZ  CBA  NBI
CONECT      CAZ    4 CBV  CAW HAZ1 HAZ2
CONECT      CAW    4 CAZ  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAX HAV1 HAV2
CONECT      CAX    4 CAV  CBA HAX1 HAX2
CONECT      CBA    4 CBV  CAX HBA1 HBA2
CONECT      NBI    3 CBV  CBK  HAC
CONECT      CBK    3 NBI  OAC  CBC
CONECT      OAC    1 CBK
CONECT      CBC    4 CBK  CBS HBC1 HBC2
CONECT      CBS    4 CAJ  CBC  CBO HBS1
CONECT      CBO    3 CBS  CAR  CAQ
CONECT      CAR    3 CBO  CAO HAR1
CONECT      CAO    3 CAR  CBN HAO1
CONECT      CAQ    3 CBO  CAN HAQ1
CONECT      CAN    3 CAQ  CBN HAN1
CONECT      CBN    3 CAO  CAN  CBF
CONECT      CBF    4 CBN  PBW HBF1 HBF2
CONECT      PBW    4 CBF  OAG  OAH  OAF
CONECT      OAG    1 PBW
CONECT      OAH    2 PBW  HAH
CONECT      OAF    2 PBW  HAF
CONECT     HAU1    1 CAU
CONECT     HAL1    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAM1    1 CAM
CONECT     HAP1    1 CAP
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBT1    1 CBT
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAI1    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAA    1 NBG
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAE    1 ND2
CONECT      HAD    1 ND2
CONECT      HAB    1 N
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HAC    1 NBI
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBS1    1 CBS
CONECT     HAR1    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAN1    1 CAN
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
xxCONECT      HAH    1 OAH
xxCONECT      HAF    1 OAF
END   
HET    DTF             94
HETNAM     DTF 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYL
HETNAM   2 DTF METHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11
HETNAM   3 DTF -EN-10-YL]BENZYLPHOSPHONIC ACID
FORMUL      DTF    C37 H45 N4 O7 P1

RESIDUE   DTG     20
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB   H11  H12  H13
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CG3    4 CB   H31  H32  H33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 CG1
CONECT      H12    1 CG1
CONECT      H13    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      H31    1 CG3
CONECT      H32    1 CG3
CONECT      H33    1 CG3
CONECT      HXT    1 OXT
END   
HET    DTG             20
HETNAM     DTG DES-AMINO T-BUTYL GLYCINE
FORMUL      DTG    C6 H12 O2

RESIDUE   DTH     17
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    DTH             17
HETNAM     DTH D-THREONINE
FORMUL      DTH    C4 H9 N1 O3

RESIDUE   DTI     15
CONECT      N10    3 C9   C11  C5
CONECT      C9     3 N10  C14  C1
CONECT      S13    2 C11  C14
CONECT      C11    3 N10  S13  H11
CONECT      C14    3 C9   S13  H14
CONECT      C1     4 C9   H13  H12 H11A
CONECT      C5     4 N10  H53  H52  H51
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT     H11A    1 C1
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
END   
HET    DTI             15
HETNAM     DTI 3,4-DIMETHYLTHIAZOLIUM ION
FORMUL      DTI    C5 H8 N1 S1 1+

RESIDUE   DTL     18
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4  H4C1 H4C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   H4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H1     1 O1
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      H4     1 O4
END   
HET    DTL             18
HETNAM     DTL D-TREITOL
FORMUL      DTL    C4 H10 O4

RESIDUE   DTM     49
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4A  N3'  N4'
CONECT      C4A    3 C4B  C5B  C8A
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C6B    3 C5B  C7'  N9'
CONECT      C7'    3 C6B  N8'  H7'
CONECT      C8A    3 C4A  N1'  N8'
CONECT      C9'    4 C1'  N9' HC91 HC92
CONECT      C1'    3 C9'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C31    4 O3' H311 H312 H313
CONECT      C41    4 O4' H411 H412 H413
CONECT      C51    4 O5' H511 H512 H513
CONECT      CN'    4 N9' HCN1 HCN2 HCN3
CONECT      N1'    2 C2B  C8A
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N8'    2 C7'  C8A
CONECT      N9'    3 C6B  C9'  CN'
CONECT      O3'    2 C3'  C31
CONECT      O4'    2 C4'  C41
CONECT      O5'    2 C5'  C51
CONECT      H5'    1 C5B
CONECT      H7'    1 C7'
CONECT     HC91    1 C9'
CONECT     HC92    1 C9'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HCN1    1 CN'
CONECT     HCN2    1 CN'
CONECT     HCN3    1 CN'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    DTM             49
HETNAM     DTM 2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAM
HETNAM   2 DTM INO]PYRIDO[2,3-D]PYRIMIDINE
FORMUL      DTM    C18 H22 N6 O3

RESIDUE   DTN      6
CONECT      S1     3 O1   O2   S2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     3 S1   O3   O4
CONECT      O3     1 S2
CONECT      O4     1 S2
END   
HET    DTN              6
HETNAM     DTN DITHIONITE
FORMUL      DTN    O4 S2 2-

RESIDUE   DTO     19
CONECT      S1     2 O1   C1
CONECT      O1     2 S1   H1
CONECT      C1     4 S1   C2   H12  H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2  H2O1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3  H3O1
CONECT      C4     4 C3   S4   H42  H41
CONECT      S4     2 C4   H4S
CONECT      H1     1 O1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT     H2O1    1 O2
CONECT      H3     1 C3
CONECT     H3O1    1 O3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H4S    1 S4
END   
HET    DTO             19
HETNAM     DTO 1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
FORMUL      DTO    C4 H10 O3 S2

RESIDUE   DTP     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    DTP             46
HETNAM     DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
FORMUL      DTP    C10 H16 N5 O12 P3

RESIDUE   DTQ     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N12
CONECT      C7     3 C4   C8   H71
CONECT      C8     3 C7   C9   O26
CONECT      C9     3 C8   C10  O31
CONECT      C10    3 C5   C9  H101
CONECT      N12    3 C6   C14 H121
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      O21    2 C16 H211
CONECT      O26    2 C8   C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O31    2 C9   C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 O21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    DTQ             37
HETNAM     DTQ 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      DTQ    C16 H15 N3 O3

RESIDUE   DTR     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    DTR             27
HETNAM     DTR D-TRYPTOPHAN
FORMUL      DTR    C11 H12 N2 O2

RESIDUE   DTT     18
CONECT      S1     2 C1   HS1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   H41  H42
CONECT      S4     2 C4   HS2
CONECT      HS1    1 S1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HS2    1 S4
END   
HET    DTT             18
HETSYN     DTT 1,4-DITHIOTHREITOL
HETNAM     DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE
FORMUL      DTT    C4 H10 O2 S2

RESIDUE   DTU     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTU             18
HETNAM     DTU (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTU    C4 H10 O2 S2

RESIDUE   DTV     18
CONECT      S1     2 C1   H1
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   S4  H4C1 H4C2
CONECT      S4     2 C4   H4
CONECT      H1     1 S1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 S4
END   
HET    DTV             18
HETNAM     DTV (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL
FORMUL      DTV    C4 H10 O2 S2

RESIDUE   DTX     61
CONECT      O23    1 C23
CONECT      C23    3 O23  C22  O21
CONECT      C22    3 C23  C20  H22
CONECT      O21    2 C23  C21
CONECT      C21    4 O21  C20 H211 H212
CONECT      C20    3 C22  C21  C17
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  O14  C8
CONECT      C15    4 C16  C14 H151 H152
CONECT      O14    2 C14 H14O
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C9     4 C11  C8   C10  HC9
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C19    4 C10 H191 H192 H193
CONECT      C5     4 C10  C6   C4   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2   O32  HC3
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      O32    2 C3  H32O
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H14O    1 O14
CONECT      HC8    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC9    1 C9
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC3    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H32O    1 O32
END   
HET    DTX             61
HETSYN     DTX 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPEN
HETSYN   2 DTX TA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
HETNAM     DTX DIGITOXIGENIN
FORMUL      DTX    C23 H34 O4

RESIDUE   DTY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    DTY             24
HETNAM     DTY D-TYROSINE
FORMUL      DTY    C9 H11 N1 O3

RESIDUE   DTZ      5
CONECT      S1     2 ZN   H1
CONECT      ZN     2 S1   S2
CONECT      S2     2 ZN   H2
CONECT      H1     1 S1
CONECT      H2     1 S2
END   
HET    DTZ              5
HETNAM     DTZ zinc(II)hydrogensulfide
FORMUL      DTZ    H2 S2 Zn1

RESIDUE    DU     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    DU              33
HETNAM     DU  2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      DU     C9 H13 N2 O8 P1

RESIDUE   DU2     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  N25  N28
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    3 C24  C27  C29
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C3'    4 C2'  C4'  O41  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O41    2 C3' HO41
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C5' HN5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO41    1 O41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    DU2             52
HETNAM     DU2 2',5'-dideoxy-5'-{[(R)-(1-methyl-1H-imidazol-2-yl)(phen
HETNAM   2 DU2 yl)methyl]amino}uridine
FORMUL      DU2    C20 H23 N5 O4

RESIDUE   DU3     52
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C5' HN5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
CONECT      HN3    1 N3
END   
HET    DU3             52
HETNAM     DU3 2',5'-dideoxy-5'-[(diphenylmethyl)amino]uridine
FORMUL      DU3    C22 H23 N3 O4

RESIDUE   DU4     55
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 C18  C24  N5'  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C41    4 N5'  H41 H41A H41B
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 C17  C41  C5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    DU4             55
HETNAM     DU4 2',5'-dideoxy-5'-[(diphenylmethyl)(methyl)amino]uridine
FORMUL      DU4    C23 H25 N3 O4

RESIDUE   DUA     62
CONECT      N1     3 C2   C6   C1'
CONECT      O1     2 C3'  HO1
CONECT      C2     3 N1   O2   N3
CONECT      N2     3 C17  C5'  HN2
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C17    4 N2   C18  C24  C30
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H19    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN3    1 N3
END   
HET    DUA             62
HETNAM     DUA 2',5'-dideoxy-5'-(tritylamino)uridine
FORMUL      DUA    C28 H27 N3 O4

RESIDUE   DUC     14
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    DUC             14
HETSYN     DUC DIHYDROURACIL
HETNAM     DUC DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      DUC    C4 H6 N2 O2

RESIDUE   DUD     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    DUD             38
HETNAM     DUD DEOXYURIDINE-5'-DIPHOSPHATE
FORMUL      DUD    C9 H14 N2 O11 P2

RESIDUE   DUM      1
END   
HET    DUM              1
HETNAM     DUM DUMMY ATOMS
FORMUL      DUM    X1

RESIDUE   DUN     39
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HA
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      PB     4 O1B  O2B  O3B  N3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      N3A    3 PA   PB   H3A
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
CONECT      H3A    1 N3A
END   
HET    DUN             39
HETSYN     DUN 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHO
HETSYN   2 DUN SPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-
HETNAM     DUN 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE
FORMUL      DUN    C9 H15 N3 O10 P2

RESIDUE   DUO     64
CONECT      N1     3 C2   C5   H1
CONECT      C2     4 N1   C3   C33  C34
CONECT      C3     3 C2   C4   O32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   O31
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C4   C8   C11
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C8   C12  C14
CONECT      C14    3 N13  C15  O30
CONECT      C15    3 C14  C16  N23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O28
CONECT      C22    3 C17  C21  N23
CONECT      N23    3 C15  C22  H23
CONECT      O24    2 C19  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      O26    2 C20  C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O28    2 C21  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      O30    1 C14
CONECT      O31    2 C6   H31
CONECT      O32    1 C3
CONECT      C33    4 C2  H331 H332 H333
CONECT      C34    3 C2   O35  O36
CONECT      O35    1 C34
CONECT      O36    2 C34  C37
CONECT      C37    4 O36 H371 H372 H373
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    DUO             64
HETSYN     DUO DUOCARMYCIN A
HETNAM     DUO 4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,6-TRIMETHOXY-1H-IND
HETNAM   2 DUO OLE-2-CARBONYL)-1,2,3,6,7,8-HEXAHYDRO-3,6-DIAZA-AS-INDA
HETNAM   3 DUO CENE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      DUO    C26 H27 N3 O8

RESIDUE   DUP     44
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H1
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  N3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      N3A    3 PA   PB   H3A
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   H3G
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
CONECT      H3A    1 N3A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
END   
HET    DUP             44
HETNAM     DUP 2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
FORMUL      DUP    C9 H16 N3 O13 P3

RESIDUE   DUQ     69
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C1  H1'1 H1'2
CONECT      C1     4 C1'  C38  C4'  H1
CONECT      C38    3 C1   N34  O38
CONECT      N34    3 C38  C39  H34
CONECT      C39    4 N34  C40 H391 H392
CONECT      C40    4 C39  O37 H401 H402
CONECT      O37    2 C40  H37
CONECT      O38    1 C38
CONECT      C4'    4 C1   C5' H4'1 H4'2
CONECT      C5'    4 C4'  O1  H5'1 H5'2
CONECT      O1     2 C5'  C17
CONECT      C17    4 O1   C30  C24  C18
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  HA
CONECT      C35    3 C30  C34  H35
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1     1 C1
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H34    1 N34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H37    1 O37
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      HA     1 C34
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    DUQ             69
HETSYN     DUQ 5'-TRITYLATED DEOXYURIDINE ANALOGUE
HETNAM     DUQ (2S)-2-[(2,4-dioxopyrimidin-1-yl)methyl]-N-(2-hydroxyet
HETNAM   2 DUQ hyl)-4-trityloxy-butanamide
FORMUL      DUQ    C30 H31 N3 O5

RESIDUE   DUR     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    DUR             28
HETNAM     DUR 2'-DEOXYURIDINE
FORMUL      DUR    C9 H12 N2 O5

RESIDUE   DUT     43
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    DUT             43
HETNAM     DUT DEOXYURIDINE-5'-TRIPHOSPHATE
FORMUL      DUT    C9 H15 N2 O14 P3

RESIDUE   DUX     60
CONECT      F3'    1 C3'
CONECT      C3'    4 F3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  C17
CONECT      C17    4 O5'  C30  C24  C18
CONECT      C30    3 C17  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C24    3 C17  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    DUX             60
HETSYN     DUX 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURA
HETSYN   2 DUX N-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     DUX 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
FORMUL      DUX    C28 H25 F1 N2 O4

RESIDUE   DUZ     50
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C25  C29  H30
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H30    1 C30
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    DUZ             50
HETNAM     DUZ 5-(benzylcarbamoyl)-2'-deoxyuridine 5'-(dihydrogen phos
HETNAM   2 DUZ phate)
FORMUL      DUZ    C17 H20 N3 O9 P1

RESIDUE   DVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    DVA             19
HETNAM     DVA D-VALINE
FORMUL      DVA    C5 H11 N1 O2

RESIDUE   DVC     27
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N3   C4   C3M
CONECT      N3     3 C3   HN3 HN3A
CONECT      C4     4 C3   O4   C5   O41
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      O41    2 C4  HO41
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT     HO41    1 O41
END   
HET    DVC             27
HETNAM     DVC (2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
FORMUL      DVC    C7 H15 N1 O4

RESIDUE   DVN     64
CONECT      O3'    2 C3'  H1
CONECT      C3'    4 O3'  C2'  C4'  H2
CONECT      C2'    4 C3'  O2'  C1'  H3
CONECT      O2'    2 C2'  H4
CONECT      C1'    4 C2'  O1'  O4'  H5
CONECT      O1'    2 C1'  H6
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  PBM
CONECT      PBM    4 O5'  OAK  OAC  OAY
CONECT      OAK    2 PBM  H10
CONECT      OAC    1 PBM
CONECT      OAY    2 PBM  PBN
CONECT      PBN    4 OAY  OAL  OAD  OAU
CONECT      OAL    2 PBN  H11
CONECT      OAD    1 PBN
CONECT      OAU    2 PBN  CAP
CONECT      CAP    4 OAU  CBH  H12  H13
CONECT      CBH    4 CAP  OAW  CBF  H14
CONECT      OAW    2 CBH  CBJ
CONECT      CBF    4 CBH  OAH  CBI  H15
CONECT      OAH    2 CBF  H16
CONECT      CBI    4 CBF  OAX  CBJ  H17
CONECT      OAX    2 CBI  PBL
CONECT      PBL    4 OAX  OAI  OAJ  OAB
CONECT      OAI    2 PBL  H18
CONECT      OAJ    1 PBL
CONECT      OAB    2 PBL  H19
CONECT      CBJ    4 OAW  CBI  N9   H20
CONECT      N9     3 CBJ  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 O3'
CONECT      H2     1 C3'
CONECT      H3     1 C2'
CONECT      H4     1 O2'
CONECT      H5     1 C1'
CONECT      H6     1 O1'
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
xxCONECT      H10    1 OAK
xxCONECT      H11    1 OAL
CONECT      H12    1 CAP
CONECT      H13    1 CAP
CONECT      H14    1 CBH
CONECT      H15    1 CBF
CONECT      H16    1 OAH
CONECT      H17    1 CBI
xxCONECT      H18    1 OAI
xxCONECT      H19    1 OAB
CONECT      H20    1 CBJ
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    DVN             64
HETNAM     DVN [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phos
HETNAM   2 DVN phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,
HETNAM   3 DVN 3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrog
HETNAM   4 DVN en phosphate
FORMUL      DVN    C15 H24 N5 O17 P3

RESIDUE   DVP     56
CONECT      CAY    4 OAX HAY1 HAY2 HAY3
CONECT      OAX    2 CAY  CAW
CONECT      CAW    3 OAX  OBF  CAV
CONECT      OBF    1 CAW
CONECT      CAV    4 CAW  CAU  CAI  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  NAG HAT1 HAT2
CONECT      CAI    4 CAV  CAH HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAT  CAH  CAF
CONECT      CAF    3 NAG  OAA  CAE
CONECT      OAA    1 CAF
CONECT      CAE    3 CAF  CAS  CAD
CONECT      CAS    3 CAE  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAQ  HAC
CONECT      CAQ    3 CAR  CAC  N10
CONECT      N10    3 CAQ  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   C7   N5
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C6   C4A
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DVP             56
HETSYN     DVP 1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}
HETSYN   2 DVP -PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
HETNAM     DVP METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BE
HETNAM   2 DVP NZOYL)PIPERIDINE-4-CARBOXYLATE
FORMUL      DVP    C21 H24 N8 O3

RESIDUE   DVR     41
CONECT      S1     4 C2   O1A  O1B  HS1
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   N5   C4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   ND2
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   O8   HC8
CONECT      C9     3 C7   CG   HC9
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N12  O12
CONECT      N12    3 C12 H121 H122
CONECT      O12    1 C12
CONECT      O8     1 C8
CONECT      C4A    3 C4   O4A  O4B
CONECT      O4A    2 C4A  HXT
CONECT      O4B    1 C4A
CONECT      O1A    1 S1
CONECT      O1B    1 S1
CONECT      CG     3 C9   CD1  ND2
CONECT      CD1    3 CG   CE1  HD1
CONECT      ND2    3 C6   CG   CE2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 ND2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      HS1    1 S1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN5    1 N5
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      HXT    1 O4A
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HCZ    1 CZ
END   
HET    DVR             41
HETNAM     DVR 3-(4-CARBAMOYL-1-CARBOXY-2-METHYLSULFONYL-BUTA-1,3-DIEN
HETNAM   2 DVR YLAMINO)-INDOLIZINE-2-CARBOXYLIC ACID
FORMUL      DVR    C16 H15 N3 O6 S1

RESIDUE   DVT     38
CONECT      O28    1 V10
CONECT      O18    2 V10  V3
CONECT      O15    2 V10  V1
CONECT      O5     1 V1
CONECT      O27    2 V10  V9
CONECT      O4     2 V1   V9
CONECT      O8     3 V9   V7   V2
CONECT      O26    1 V9
CONECT      O24    3 V9   V7   V8
CONECT      O11    2 V7   V5
CONECT      O25    1 V7
CONECT      O21    2 V7   V6
CONECT      O19    2 V6   V4
CONECT      O22    1 V6
CONECT      O6     2 V6   V5
CONECT      O20    2 V6   V8
CONECT      O23    2 V10  V8
CONECT      O16    2 V5   V2
CONECT      O14    1 V5
CONECT      O1     2 V1   V2
CONECT      O17    3 V8   V4   V3
CONECT      O13    2 V5   V4
CONECT      O12    1 V4
CONECT      O9     3 V2   V4   V3
CONECT      O3     2 V1   V3
CONECT      O10    1 V3
END   
HET    DVT             38
HETNAM     DVT DECAVANADATE
FORMUL      DVT    O28 V10 6-

RESIDUE   DW0     49
CONECT      N1     3 C2   C6   CAK
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   CAC
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   CAA
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      N10    3 CA0  CAP  CAR
CONECT      CA0    4 N10  CAL  HA0 HA0A
CONECT      CAA    4 N7   HAA HAAA HAAB
CONECT      CAB    4 NAX  HAB HABA HABB
CONECT      CAC    4 N3   HAC HACA HACB
CONECT      CAD    4 NAZ  HAD HADA HADB
CONECT      OAF    1 CAP
CONECT      OAH    1 CAR
CONECT      CAJ    3 NAN  NAX  HAJ
CONECT      CAK    4 N1   CAL  HAK HAKA
CONECT      CAL    4 CA0  CAK  HAL HALA
CONECT      NAN    2 CAJ  CAT
CONECT      CAP    3 N10  OAF  CAV
CONECT      CAR    3 N10  OAH  NAZ
CONECT      CAT    3 NAN  CAV  NAZ
CONECT      CAV    3 CAP  CAT  NAX
CONECT      NAX    3 CAB  CAJ  CAV
CONECT      NAZ    3 CAD  CAR  CAT
CONECT      H8     1 C8
CONECT      HA0    1 CA0
CONECT     HA0A    1 CA0
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    DW0             49
HETSYN     DW0 BISDIONIN C; 1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRA
HETSYN   2 DW0 HYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAH
HETSYN   3 DW0 YDRO-1H-PURINE-2,6-DIONE
HETNAM     DW0 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PU
HETNAM   2 DW0 RINE-2,6-DIONE)
FORMUL      DW0    C17 H20 N8 O4

RESIDUE   DW1     44
CONECT      O11    1 C10
CONECT      C10    2 O11  RU
CONECT      RU     4 C10  C13  N20  N18
CONECT      C12    3 C13  C17  H12
CONECT      C13    4 RU   C12  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N20    3 RU   C6   C7
CONECT      C6     3 N20  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      N18    3 RU   C22  C21
CONECT      C22    3 N18  C27  C23
CONECT      C27    3 C22  C26  C28
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  O15
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O15    2 C25 HO15
CONECT      C28    3 C27  C21  C29
CONECT      C21    3 N18  C28  C7
CONECT      C7     3 N20  C21  C3
CONECT      C3     3 C4   C7   C2
CONECT      C29    3 C28  C2   C30
CONECT      C2     3 C3   C29  C1
CONECT      C30    3 C29  O8   N19
CONECT      O8     1 C30
CONECT      N19    3 C30  C1  HN19
CONECT      C1     3 C2   N19  O9
CONECT      O9     1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO15    1 O15
CONECT     HN19    1 N19
END   
HET    DW1             44
HETNAM     DW1 Ruthenium pyridocarbazole
FORMUL      DW1    C23 H13 N3 O4 Ru1

RESIDUE   DW2     44
CONECT      O11    1 C10
CONECT      C10    2 O11 RU18
CONECT      C12    4RU18  C13  C17 H121
CONECT      C13    4RU18  C12  C14 H131
CONECT      C14    4RU18  C13  C16 H141
CONECT      C16    4RU18  C14  C17 H161
CONECT      C17    4RU18  C12  C16  H13
CONECT      N21    3RU18  C6   C7
CONECT      C6     3 N21  C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      N19    3RU18  C23  C22
CONECT      C23    3 N19  C28  C24
CONECT      C28    3 C23  C27  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  O15
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      O15    2 C26  H15
CONECT      C29    3 C28  C22  C30
CONECT      C22    3 N19  C29  C7
CONECT      C7     3 N21  C22  C3
CONECT      C3     3 C4   C7   C2
CONECT      C30    3 C29  C2   C31
CONECT      C2     3 C3   C30  C1
CONECT      C31    3 C30  O8   N20
CONECT      O8     1 C31
CONECT      N20    3 C31  C1   H20
CONECT      C1     3 C2   N20  O9
CONECT      O9     1 C1
CONECT      H20    1 N20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H15    1 O15
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H121    1 C12
CONECT     H161    1 C16
CONECT      H13    1 C17
END   
HET    DW2             44
HETNAM     DW2 RU-PYRIDOCARBAZOLE-2
FORMUL      DW2    C23 H13 N3 O4 Ru1

RESIDUE   DWA     45
CONECT      C15    4 O14  H1   H2   H3
CONECT      O14    2 C15  C2
CONECT      C2     3 O14  C3   C1
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C1     3 C2   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C5   C19  N16  C8
CONECT      C19    4 C7   O18  H8   H9
CONECT      O18    2 C19  C17
CONECT      C17    3 O18  N16  N20
CONECT      N16    2 C7   C17
CONECT      N20    3 C17  H10  H11
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C13  C11  C21
CONECT      C21    3 C12  C26  C22
CONECT      C26    3 C21  C25  H16
CONECT      C25    3 C26  C24  H17
CONECT      C24    3 C25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  F27
CONECT      F27    1 C22
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C6
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 N20
CONECT      H11    1 N20
CONECT      H12    1 C13
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C24
END   
HET    DWA             45
HETNAM     DWA (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphe
HETNAM   2 DWA nyl)-4,5-dihydro-1,3-oxazol-2-amine
FORMUL      DWA    C21 H18 F1 N3 O2

RESIDUE   DWB     45
CONECT      F26    1 C20
CONECT      C20    3 F26  C21  C14
CONECT      C21    3 C20  C22  H1
CONECT      C22    3 C21  C23  H2
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C23  C14  H3
CONECT      C14    3 C20  C24  C12
CONECT      C12    3 C14  C13  C11
CONECT      C13    3 C12  C8   H4
CONECT      C8     3 C13  C9   C7
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C8   C10  O25
CONECT      O25    2 C9   C4
CONECT      C4     3 O25  C3   C5
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C3   C1   H8
CONECT      C1     3 C2   O28  C6
CONECT      O28    2 C1   C29
CONECT      C29    4 O28  H9   H10  H11
CONECT      C6     3 C1   C5   H12
CONECT      C5     3 C4   C6   C7
CONECT      C7     4 C8   C5   C18  N15
CONECT      C18    4 C7   O17  H13  H14
CONECT      O17    2 C18  C16
CONECT      C16    3 O17  N19  N15
CONECT      N19    3 C16  H15  H16
CONECT      N15    2 C7   C16
CONECT      H1     1 C21
CONECT      H2     1 C22
CONECT      H3     1 C24
CONECT      H4     1 C13
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 C29
CONECT      H10    1 C29
CONECT      H11    1 C29
CONECT      H12    1 C6
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 N19
CONECT      H16    1 N19
END   
HET    DWB             45
HETNAM     DWB (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-o
HETNAM   2 DWB xazole-4,9'-xanthen]-2-amine
FORMUL      DWB    C22 H16 Cl1 F1 N2 O3

RESIDUE   DWC     40
CONECT      O9     1 C1
CONECT      C1     3 O9   C2   N20
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N21  H6
CONECT      C7     3 C3   N21  C22
CONECT      N21    3 C6   C7   OS
CONECT      C22    3 C7   N19  C29
CONECT      N19    3 C22  OS   C23
CONECT      C17    3 OS   C16  C12
CONECT      C16    3 OS   C17  C14
CONECT      C14    3 OS   C16  C13
CONECT      C13    3 OS   C14  C12
CONECT      C12    4 OS   C17  C13  H12
CONECT      C10    2 OS   O11
CONECT      O11    1 C10
CONECT      N20    3 C1   C31 HN20
CONECT      C31    3 N20  O8   C30
CONECT      O8     1 C31
CONECT      C30    3 C2   C31  C29
CONECT      C29    3 C22  C30  C28
CONECT      C28    3 C29  C23  C27
CONECT      C23    3 N19  C28  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O15  C27
CONECT      O15    2 C26 HO15
CONECT      C27    3 C28  C26  H27
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO15    1 O15
CONECT      H27    1 C27
END   
HET    DWC             40
HETNAM     DWC PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX
FORMUL      DWC    C23 H9 N3 O4 Os1 2+

RESIDUE   DWD     52
CONECT      C26    3 N27  C15  H1
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  N29  H2
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C15  H3
CONECT      C15    3 C26  C30  C1
CONECT      C1     3 C15  C6   C2
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   C10
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C5   C3   O7
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C11  C9
CONECT      C11    3 C8   C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  O16  C14
CONECT      O16    2 C13  C22
CONECT      C22    4 O16  C23  H9   H10
CONECT      C23    4 C22  C25  C24  H11
CONECT      C25    4 C23  H12  H13  H14
CONECT      C24    4 C23  H15  H16  H17
CONECT      C14    3 C13  C9   H18
CONECT      C9     3 C8   C14  C10
CONECT      C10    4 C5   C9   C17  N20
CONECT      C17    4 C10  O18  H19  H20
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  N21  N20
CONECT      N21    3 C19  H21  H22
CONECT      N20    2 C10  C19
CONECT      H1     1 C26
CONECT      H2     1 C28
CONECT      H3     1 C30
CONECT      H4     1 C6
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C23
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C24
CONECT      H18    1 C14
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 N21
CONECT      H22    1 N21
END   
HET    DWD             52
HETNAM     DWD (4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-
HETNAM   2 DWD oxazole-4,9'-xanthen]-2-amine
FORMUL      DWD    C23 H22 N4 O3

RESIDUE   DWH     37
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N14
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  N12
CONECT      N11    3 C10  C15 HN11
CONECT      N12    2 C10  C13
CONECT      C13    3 N12 CL13  N14
CONECT     CL13    1 C13
CONECT      N14    2 C8   C13
CONECT      C15    4 N11  C16  H15 H15A
CONECT      C16    3 C15  O17  O18
CONECT      C17    4 O17  H17 H17A H17B
CONECT      O17    2 C16  C17
CONECT      O18    1 C16
CONECT     HN11    1 N11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN1A    1 N1
END   
HET    DWH             37
HETNAM     DWH methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-t
HETNAM   2 DWH riazin-2-yl}glycinate
FORMUL      DWH    C12 H13 Cl1 N6 O4 S1

RESIDUE   DWN     59
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   C3
CONECT      C5     4 C4   C6   O5   H1
CONECT      C6     4 C5   H2   H3   H4
CONECT      O5     2 C5   C1
CONECT      C3     4 C4   N3   C2   H5
CONECT      N3     3 C3   H6   H7
CONECT      C2     4 C3   C1   H9   H10
CONECT      C1     4 O5   C2   O1   H11
CONECT      O1     2 C1   P2
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      O3P    2 P2   H12
CONECT      O4P    1 P2
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5X
CONECT      O1P    2 P    H13
CONECT      O2P    1 P
CONECT      O5X    2 P    C5X
CONECT      C5X    4 O5X  C4X  H14  H15
CONECT      C4X    4 C5X  O4X  C3X  H16
CONECT      O4X    2 C4X  C1X
CONECT      C3X    4 C4X  O3X  C2X  H17
CONECT      O3X    2 C3X  H18
CONECT      C2X    4 C3X  C1X  H19  H20
CONECT      C1X    4 O4X  C2X  N11  H21
CONECT      N11    3 C1X  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H22
CONECT      C61    3 N11  C51  H23
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51  H24  H25  H26
CONECT      C41    3 N31  C51  O41
CONECT      O41    1 C41
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C3
CONECT      H6     1 N3
CONECT      H7     1 N3
CONECT      H9     1 C2
CONECT      H10    1 C2
CONECT      H11    1 C1
xxCONECT      H12    1 O3P
xxCONECT      H13    1 O1P
CONECT      H14    1 C5X
CONECT      H15    1 C5X
CONECT      H16    1 C4X
CONECT      H17    1 C3X
CONECT      H18    1 O3X
CONECT      H19    1 C2X
CONECT      H20    1 C2X
CONECT      H21    1 C1X
CONECT      H22    1 N31
CONECT      H23    1 C61
CONECT      H24    1 C5A
CONECT      H25    1 C5A
CONECT      H26    1 C5A
END   
HET    DWN             59
HETNAM     DWN (2R,4S,6R)-4-amino-6-methyl-5-oxotetrahydro-2H-pyran-2-
HETNAM   2 DWN yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihy
HETNAM   3 DWN dropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihyd
HETNAM   4 DWN rogen diphosphate
FORMUL      DWN    C16 H25 N3 O13 P2

RESIDUE   DWV     37
CONECT      CAK    4 CAI  NAV  H1   H2
CONECT      CAI    4 CAK  NAU  H3   H4
CONECT      NAU    3 CAI  CAA  CAJ
CONECT      CAA    4 NAU  H6   H7   H8
CONECT      CAJ    4 NAU  CAL  H9   H10
CONECT      CAL    4 CAJ  NAV  H11  H12
CONECT      NAV    3 CAK  CAL  CAR
CONECT      CAR    3 NAV  SAN  NAM
CONECT      SAN    2 CAR  CAT
CONECT      NAM    2 CAR  CAS
CONECT      CAS    3 NAM  OAB  CAT
CONECT      OAB    1 CAS
CONECT      CAT    3 SAN  CAS  CAE
CONECT      CAE    3 CAT  CAO  H13
CONECT      CAO    3 CAE  CAH  CAF
CONECT      CAH    3 CAO  CAQ  H15
CONECT      CAQ    3 CAH  CLD  CAP
CONECT      CLD    1 CAQ
CONECT      CAP    3 CAQ  CLC  CAG
CONECT      CLC    1 CAP
CONECT      CAG    3 CAP  CAF  H16
CONECT      CAF    3 CAO  CAG  H17
CONECT      H1     1 CAK
CONECT      H2     1 CAK
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAJ
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAL
CONECT      H13    1 CAE
CONECT      H15    1 CAH
CONECT      H16    1 CAG
CONECT      H17    1 CAF
END   
HET    DWV             37
HETNAM     DWV (5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1
HETNAM   2 DWV -yl)-1,3-thiazol-4(5H)-one
FORMUL      DWV    C15 H15 Cl2 N3 O1 S1

RESIDUE   DWW     51
CONECT      CBB    3 CAV  C1   C5
CONECT      CAV    4 CBB  NAS  H4   H5
CONECT      NAS    3 CAV  CAT  CAR
CONECT      CAT    4 NAS  CAU  H7   H8
CONECT      CAU    4 CAT  NAP  H9   H10
CONECT      CAR    4 NAS  CAQ  H11  H12
CONECT      CAQ    4 CAR  NAP  H13  H14
CONECT      NAP    3 CAU  CAQ  CAJ
CONECT      CAJ    3 NAP  SAI  NAK
CONECT      SAI    2 CAJ  CAH
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  OAO  CAH
CONECT      OAO    1 CAL
CONECT      CAH    3 SAI  CAL  CAG
CONECT      CAG    3 CAH  CAF  H15
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H17
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H24
CONECT      CAE    3 CAF  CAD  H25
CONECT      H4     1 CAV
CONECT      H5     1 CAV
CONECT      H7     1 CAT
CONECT      H8     1 CAT
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAG
CONECT      H17    1 CAA
CONECT      H24    1 CAD
CONECT      H25    1 CAE
CONECT      C1     3 CBB  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H6
CONECT      C5     3 CBB  C4   B1
CONECT      B1     3 C5   O1   O2
CONECT      O1     2 B1   H16
CONECT      O2     2 B1   H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C4
CONECT      H16    1 O1
CONECT      H18    1 O2
END   
HET    DWW             51
HETNAM     DWW [2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWW dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWW ic acid
FORMUL      DWW    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWX     51
CONECT      OBD    2 BBC  H1
CONECT      BBC    3 OBD  OBE  CAZ
CONECT      OBE    2 BBC  H2
CONECT      CAZ    3 BBC  CBA  CAY
CONECT      CBA    3 CAZ  CBB  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CAY  CAW  H5
CONECT      CAW    3 CAX  CBB  H6
CONECT      CBB    3 CBA  CAW  CAV
CONECT      CAV    4 CBB  NAS  H7   H8
CONECT      NAS    3 CAV  CAT  CAR
CONECT      CAT    4 NAS  CAU  H10  H11
CONECT      CAU    4 CAT  NAP  H12  H13
CONECT      CAR    4 NAS  CAQ  H14  H15
CONECT      CAQ    4 CAR  NAP  H16  H17
CONECT      NAP    3 CAU  CAQ  CAJ
CONECT      CAJ    3 NAP  SAI  NAK
CONECT      SAI    2 CAJ  CAH
CONECT      NAK    2 CAJ  CAL
CONECT      CAL    3 NAK  OAO  CAH
CONECT      OAO    1 CAL
CONECT      CAH    3 SAI  CAL  CAG
CONECT      CAG    3 CAH  CAF  H18
CONECT      CAF    3 CAG  CAA  CAE
CONECT      CAA    3 CAF  CAB  H20
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H21
CONECT      CAE    3 CAF  CAD  H22
CONECT      H1     1 OBD
CONECT      H2     1 OBE
CONECT      H3     1 CBA
CONECT      H4     1 CAY
CONECT      H5     1 CAX
CONECT      H6     1 CAW
CONECT      H7     1 CAV
CONECT      H8     1 CAV
CONECT      H10    1 CAT
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAU
CONECT      H14    1 CAR
CONECT      H15    1 CAR
CONECT      H16    1 CAQ
CONECT      H17    1 CAQ
CONECT      H18    1 CAG
CONECT      H20    1 CAA
CONECT      H21    1 CAD
CONECT      H22    1 CAE
END   
HET    DWX             51
HETNAM     DWX [3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWX dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWX ic acid
FORMUL      DWX    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWY     51
CONECT      CAA    3 CAB  CAF  H1
CONECT      CAB    3 CAA  CLN  CAC
CONECT      CLN    1 CAB
CONECT      CAC    3 CAB  CLM  CAD
CONECT      CLM    1 CAC
CONECT      CAD    3 CAC  CAE  H2
CONECT      CAE    3 CAD  CAF  H3
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  H4
CONECT      CAH    3 CAG  SAI  CAL
CONECT      SAI    2 CAH  CAJ
CONECT      CAL    3 CAH  OAO  NAK
CONECT      OAO    1 CAL
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 SAI  NAK  NAP
CONECT      NAP    3 CAJ  CAU  CAQ
CONECT      CAU    4 NAP  CAT  H6   H7
CONECT      CAT    4 CAU  NAS  H8   H9
CONECT      CAQ    4 NAP  CAR  H10  H11
CONECT      CAR    4 CAQ  NAS  H12  H13
CONECT      NAS    3 CAT  CAR  CAV
CONECT      CAV    4 NAS  CBB  H15  H16
CONECT      CBB    3 CAV  CAW  CBA
CONECT      CAW    3 CBB  CAX  H17
CONECT      CAX    3 CAW  CAY  H18
CONECT      CAY    3 CAX  BBC  CAZ
CONECT      BBC    3 CAY  OBE  OBD
CONECT      OBE    2 BBC  H19
CONECT      OBD    2 BBC  H20
CONECT      CAZ    3 CAY  CBA  H21
CONECT      CBA    3 CBB  CAZ  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAG
CONECT      H6     1 CAU
CONECT      H7     1 CAU
CONECT      H8     1 CAT
CONECT      H9     1 CAT
CONECT      H10    1 CAQ
CONECT      H11    1 CAQ
CONECT      H12    1 CAR
CONECT      H13    1 CAR
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAW
CONECT      H18    1 CAX
CONECT      H19    1 OBE
CONECT      H20    1 OBD
CONECT      H21    1 CAZ
CONECT      H22    1 CBA
END   
HET    DWY             51
HETNAM     DWY [4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihy
HETNAM   2 DWY dro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boron
HETNAM   3 DWY ic acid
FORMUL      DWY    C21 H20 B1 Cl2 N3 O3 S1

RESIDUE   DWZ     53
CONECT      CBE    4 NBC  HBE HBEA HBEB
CONECT      NBC    3 CBE  CBD  C
CONECT      CBD    4 NBC  HBD HBDA HBDB
CONECT      C      3 NBC  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      N      3 CA   CD   HN
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   SAK  HG
CONECT      SAK    2 CG   CAI
CONECT      CAI    4 SAK  CAH  CAL  HAI
CONECT      CAH    4 CAI  CAS  CAD  HAH
CONECT      CAS    4 CAH  HAS HASA HASB
CONECT      CAL    3 CAI  CAM  NAJ
CONECT      CAM    3 CAL  OAT  OAU
CONECT      OAT    1 CAM
CONECT      OAU    2 CAM HOAU
CONECT      NAJ    2 CAL  CAD
CONECT      CAD    4 CAH  NAJ  CAB  HAD
CONECT      CAB    4 CAD  CAE  CAA  HAB
CONECT      CAE    4 CAB  CAF  OAG  HAE
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      OAG    2 CAE HOAG
CONECT      CAA    3 CAB  OAC  HAA
CONECT      OAC    1 CAA
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HN     1 N
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT     HOAU    1 OAU
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAG    1 OAG
CONECT      HAA    1 CAA
END   
HET    DWZ             53
HETNAM     DWZ (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-
HETNAM   2 DWZ 3-yl]sulfanyl}-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-m
HETNAM   3 DWZ ethyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      DWZ    C17 H27 N3 O5 S1

RESIDUE   DX1     36
CONECT      C5     3 C6   N4   C13
CONECT      N7     2 C6   C8
CONECT      C2     3 N1   N12  C3
CONECT      N1     2 C2   C10
CONECT      C6     3 C5   N7   C16
CONECT      N11    3 C10 HN11 HN1A
CONECT      C10    3 N1   N11  N9
CONECT      N12    3 C2  HN12 HN1B
CONECT      N9     2 C10  C8
CONECT      C8     3 N7   N9   C3
CONECT      C16    4 C6   C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   C8   N4
CONECT      C13    4 C5   C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    DX1             36
HETNAM     DX1 6,7-bis(1-methylethyl)pteridine-2,4-diamine
FORMUL      DX1    C12 H18 N6

RESIDUE   DX2     30
CONECT      C4     3 N3   C4A  N4
CONECT      C6     3 C7   CAN  N5
CONECT      C7     3 C6   N8   NAB
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAN    3 C6   CAG  CAH
CONECT      N5     2 C6   C4A
CONECT      C4A    3 C4   N5   C8A
CONECT      N4     3 C4   HN4 HN4A
CONECT      C2     3 N1   N2   N3
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     2 C7   C8A
CONECT      NAB    3 C7  HNAB HNAA
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    DX2             30
HETNAM     DX2 6-phenylpteridine-2,4,7-triamine
FORMUL      DX2    C12 H11 N7

RESIDUE   DX3     29
CONECT      C4     3 C5   N3   NAI
CONECT      C5     3 C4   C6   NAF
CONECT      C6     3 C5   N1   NAE
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NAI    3 C4   CAO HNAI
CONECT      CAO    4 NAI  CAB  CAC  CAJ
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAC    4 CAO  HAC HACA HACB
CONECT      CAJ    3 CAO  CAA  NAF
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      NAF    2 C5   CAJ
CONECT      C2     3 N1   N3   NAD
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT     HNAI    1 NAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
END   
HET    DX3             29
HETNAM     DX3 6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine
FORMUL      DX3    C9 H14 N6

RESIDUE   DX4     16
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   S6
CONECT      C8     3 N9   N7   H8
CONECT      N1     3 C6   C2   H5
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N2   N3
CONECT      N9     3 C4   C8   HN9
CONECT      N7     2 C5   C8
CONECT      S6     1 C6
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN9    1 N9
CONECT      H5     1 N1
END   
HET    DX4             16
HETNAM     DX4 2-amino-1,9-dihydro-6H-purine-6-thione
FORMUL      DX4    C5 H5 N5 S1

RESIDUE   DX5     27
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    DX5             27
HETSYN     DX5 D-HYLITOL-5-PHOSPHATE
HETNAM     DX5 D-XYLITOL-5-PHOSPHATE
FORMUL      DX5    C5 H13 O8 P1

RESIDUE   DX6     33
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAN    3 CAF  CAG  CAI
CONECT      CAI    4 CAN  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAP  HAJ HAJA
CONECT      CAP    3 CAJ  CAH  CAS
CONECT      CAH    3 CAP  NAL  HAH
CONECT      NAL    3 CAH  CAR HNAL
CONECT      CAR    3 NAL  NAK  CAS
CONECT      NAK    2 CAR  CAO
CONECT      CAS    3 CAP  CAR  CAQ
CONECT      CAQ    3 CAS  OAB  NAM
CONECT      OAB    1 CAQ
CONECT      NAM    3 CAQ  CAO HNAM
CONECT      CAO    3 NAK  NAM  NAA
CONECT      NAA    3 CAO HNAA HNAB
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HNAL    1 NAL
CONECT     HNAM    1 NAM
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    DX6             33
HETNAM     DX6 2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2,3-d]
HETNAM   2 DX6 pyrimidin-4-one
FORMUL      DX6    C14 H14 N4 O1

RESIDUE   DX7     28
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAN    3 CAH  CAI  CAP
CONECT      CAP    3 CAN  NAL  CAO
CONECT      NAL    3 CAP  CAR HNAL
CONECT      CAR    3 NAL  NAJ  CAS
CONECT      NAJ    2 CAR  CAM
CONECT      CAM    3 NAJ  NAB  NAK
CONECT      NAB    3 CAM HNAB HNAA
CONECT      NAK    3 CAM  CAQ HNAK
CONECT      CAQ    3 NAK  OAC  CAS
CONECT      OAC    1 CAQ
CONECT      CAS    3 CAR  CAQ  CAO
CONECT      CAO    3 CAP  CAS  CAD
CONECT      CAD    2 CAO  NAA
CONECT      NAA    1 CAD
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAL    1 NAL
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HNAK    1 NAK
END   
HET    DX7             28
HETNAM     DX7 2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyr
HETNAM   2 DX7 imidine-5-carbonitrile
FORMUL      DX7    C13 H9 N5 O1

RESIDUE   DX8     32
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      OAM    2 CAA  CAO
CONECT      CAO    3 OAM  CAG  CAF
CONECT      CAG    3 CAO  CAI  HAG
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAF    3 CAO  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAI  CAH  CAR
CONECT      CAR    3 CAP  NAL  CAQ
CONECT      NAL    3 CAR  CAT HNAL
CONECT      CAT    3 NAL  NAJ  CAU
CONECT      NAJ    2 CAT  CAN
CONECT      CAN    3 NAJ  NAC  NAK
CONECT      NAC    3 CAN HNAC HNAA
CONECT      NAK    3 CAN  CAS HNAK
CONECT      CAS    3 NAK  OAD  CAU
CONECT      OAD    1 CAS
CONECT      CAU    3 CAT  CAS  CAQ
CONECT      CAQ    3 CAR  CAU  CAE
CONECT      CAE    2 CAQ  NAB
CONECT      NAB    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAL    1 NAL
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAK    1 NAK
END   
HET    DX8             32
HETNAM     DX8 2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-pyrrol
HETNAM   2 DX8 o[2,3-d]pyrimidine-5-carbonitrile
FORMUL      DX8    C14 H11 N5 O2

RESIDUE   DX9     61
CONECT      C12    3 C13  C8   H12
CONECT      C13    3 C12  C11  C14
CONECT      C11    3 C13  C10  H11
CONECT      C10    3 C11  C7   H10
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C9   C2
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C12  C7   C9
CONECT      C2     3 C4   N2   N1
CONECT      N2     2 C2  HN21
CONECT      N1     3 C2  HN12 HN11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C22    3 O23  O24  C15
CONECT      O23    1 C22
CONECT      O24    2 C22  HO4
CONECT      C15    4 C14  C22  C16  H15
CONECT      N28    3 C27  C29  C31
CONECT      C27    4 N28  C26 H227 H127
CONECT      C26    4 C27  C30  O25  H26
CONECT      C30    4 C26  C29 H130 H230
CONECT      C29    4 N28  C30 H129 H229
CONECT      C31    3 N28  N32  C33
CONECT      N32    2 C31 HN31
CONECT      C33    4 C31 H331 H332 H333
CONECT      C21    3 C20  C16  H21
CONECT      C20    3 C21  C19  H20
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  O25
CONECT      O25    2 C26  C19
CONECT      C16    3 C15  C21  C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     H227    1 C27
CONECT     HN21    1 N2
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO4    1 O24
CONECT      H15    1 C15
CONECT     H127    1 C27
CONECT     H130    1 C30
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     HN31    1 N32
CONECT     H230    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H26    1 C26
END   
HET    DX9             61
HETSYN     DX9 DX9056A
HETNAM     DX9 (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[
HETNAM   2 DX9 (1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic 
HETNAM   3 DX9 acid
FORMUL      DX9    C26 H28 N4 O3

RESIDUE   DXA     61
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C6'
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1'  H11  H12  H13
CONECT      C6'    4 C7   C7'  C8'  H6'
CONECT      C1'    4 C3   O1'  C2'  H1'
CONECT      O1'    2 CME  C1'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  H51  H52  H53
CONECT      C7'    4 C6'  H71  H72  H73
CONECT      C8'    4 C6'  C9'  H81  H82
CONECT      C9'    4 C8'  H91  H92  H93
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H11    1 CME
CONECT      H12    1 CME
CONECT      H13    1 CME
CONECT      H6'    1 C6'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H53    1 C5'
CONECT      H71    1 C7'
CONECT      H72    1 C7'
CONECT      H73    1 C7'
CONECT      H81    1 C8'
CONECT      H82    1 C8'
CONECT      H91    1 C9'
CONECT      H92    1 C9'
CONECT      H93    1 C9'
END   
HET    DXA             61
HETNAM     DXA 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXA OXYPENTYL)-8,9-DIHYDROXY-7-(SEC-BUTYL)-ANTHRACENE
FORMUL      DXA    C24 H30 O7

RESIDUE   DXB     52
CONECT      C1     3 O1   C9A  C2
CONECT      O1     1 C1
CONECT      C9A    3 C1   C4A  C9
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1S  H3
CONECT      C4     4 C3   C4A  H4A  H4E
CONECT      C4A    3 C9A  C4   C10
CONECT      C10    3 C4A  C5A  H10
CONECT      C5A    3 C10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CC7  C8
CONECT      CC7    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   O8   C8A
CONECT      O8     2 C8   HO8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     3 C9A  C8A  O9
CONECT      O9     2 C9   HO9
CONECT      CME    4 O1S HM11 HM12 HM13
CONECT      C1S    4 C3   O1S  C2S  HS1
CONECT      O1S    2 CME  C1S
CONECT      C2S    3 C1S  O2S  C3S
CONECT      O2S    1 C2S
CONECT      C3S    4 C2S  O3S  C4S  HS3
CONECT      O3S    2 C3S  HO3
CONECT      C4S    4 C3S  O4S  C5S  HS4
CONECT      O4S    2 C4S  HO4
CONECT      C5S    4 C4S HM51 HM52 HM53
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4A    1 C4
CONECT      H4E    1 C4
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HM71    1 CC7
CONECT     HM72    1 CC7
CONECT     HM73    1 CC7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HM11    1 CME
CONECT     HM12    1 CME
CONECT     HM13    1 CME
CONECT      HS1    1 C1S
CONECT      HS3    1 C3S
CONECT      HO3    1 O3S
CONECT      HS4    1 C4S
CONECT      HO4    1 O4S
CONECT     HM51    1 C5S
CONECT     HM52    1 C5S
CONECT     HM53    1 C5S
END   
HET    DXB             52
HETNAM     DXB 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDR
HETNAM   2 DXB OXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE
FORMUL      DXB    C21 H24 O7

RESIDUE   DXC     68
CONECT      C1     4 C2   C6   O2   H1
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   C10  C18
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C1   C5   H62  H61
CONECT      C7     4 C3   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C4   C9   C14  H10
CONECT      C11    4 C9   C12  C15  H11
CONECT      C12    4 C11  C13  C17  C20
CONECT      C13    4 C12  C14  O1   H13
CONECT      C14    4 C10  C13 H142 H141
CONECT      C15    4 C11  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C12  C16  C19  H17
CONECT      C18    4 C4  H183 H182 H181
CONECT      C19    4 C17  C21  C24  H19
CONECT      O1     2 C13 H1O1
CONECT      O2     2 C1   H2
CONECT      C20    4 C12 H203 H202 H201
CONECT      C21    4 C19  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    3 C22  O3   O4
CONECT      O3     1 C23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C19 H243 H242 H241
CONECT      H1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT      H19    1 C19
CONECT     H1O1    1 O1
CONECT      H2     1 O2
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      HO4    1 O4
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
END   
HET    DXC             68
HETSYN     DXC DEOXYCHOLIC ACID
HETNAM     DXC (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
FORMUL      DXC    C24 H40 O4

RESIDUE   DXD     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXD             26
HETNAM     DXD (1S,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXD    C6 H13 O6 P1

RESIDUE   DXE     16
CONECT      C4     4 O2   H41  H42  H43
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    DXE             16
HETNAM     DXE 1,2-DIMETHOXYETHANE
FORMUL      DXE    C4 H10 O2

RESIDUE   DXF     47
CONECT      C      3 O    CA   H1
CONECT      N      3 CA   CAW  H3
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   NAP  SAT  H6
CONECT      CAA    4 OAQ  H7   H8   H9
CONECT      NAB    3 CAU  H10  H11
CONECT      OAD    1 CAU
CONECT      OAE    2 CAV  H12
CONECT      OAF    1 CAW
CONECT      OAG    1 CAV
CONECT      CAI    3 CAJ  CAK  H13
CONECT      CAJ    3 CAI  OAS  H14
CONECT      CAK    3 CAI  CBA  H15
CONECT      CAL    4 OAR  CAX  H16  H2
CONECT      CAM    4 SAT  CAX  H17  H18
CONECT      NAN    2 OAQ  CAY
CONECT      NAP    3 CB   CAZ  H4
CONECT      OAQ    2 CAA  NAN
CONECT      OAR    2 CAL  CAU
CONECT      OAS    2 CAJ  CBA
CONECT      SAT    2 CB   CAM
CONECT      CAU    3 NAB  OAD  OAR
CONECT      CAV    3 OAE  OAG  CAZ
CONECT      CAW    3 N    OAF  CAY
CONECT      CAX    3 CAL  CAM  CAZ
CONECT      CAY    3 NAN  CAW  CBA
CONECT      CAZ    3 NAP  CAV  CAX
CONECT      CBA    3 CAK  OAS  CAY
CONECT      H1     1 C
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NAB
CONECT      H11    1 NAB
CONECT      H12    1 OAE
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAL
CONECT      H17    1 CAM
CONECT      H18    1 CAM
CONECT      H2     1 CAL
CONECT      H4     1 NAP
END   
HET    DXF             47
HETSYN     DXF Cefuroxime, bound form
HETNAM     DXF (2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan
HETNAM   2 DXF -2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-di
HETNAM   3 DXF hydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      DXF    C16 H18 N4 O8 S1

RESIDUE   DXG     21
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     2 C5  HO51
CONECT      C5     4 C4   O5   C6   H51
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO51    1 O5
CONECT      H51    1 C5
END   
HET    DXG             21
HETNAM     DXG 4-DEOXYGLUCARATE
FORMUL      DXG    C6 H8 O7 2-

RESIDUE   DXI     66
CONECT      O1     2 C20  C21
CONECT      O2     2 C17  C23
CONECT      O3     2 C21  C22
CONECT      O4     2 C23  C30
CONECT      O5     2 C25  C32
CONECT      O6     2 C18  HO6
CONECT      O7     2 C19  HO7
CONECT      O8     2 C24  HO8
CONECT      O9     2 C26  HO9
CONECT      O10    2 C27 HO10
CONECT      O11    2 C28 HO11
CONECT      O12    2 C29 HO12
CONECT      O13    2 C31 HO13
CONECT      O14    2 C32 HO14
CONECT      O15    2 C33 HO15
CONECT      O16    2 C34 HO16
CONECT      C17    4 O2   C18  C20  H17
CONECT      C18    4 O6   C17  C19  H18
CONECT      C19    4 O7   C18  C21  H19
CONECT      C20    4 O1   C17  C31  H20
CONECT      C21    4 O1   O3   C19  H21
CONECT      C22    4 O3   C24  C25  H22
CONECT      C23    4 O2   O4   C26  H23
CONECT      C24    4 O8   C22  C29  H24
CONECT      C25    4 O5   C22  C33  H25
CONECT      C26    4 O9   C23  C27  H26
CONECT      C27    4 O10  C26  C28  H27
CONECT      C28    4 O11  C27  C30  H28
CONECT      C29    4 O12  C24  C32  H29
CONECT      C30    4 O4   C28  C34  H30
CONECT      C31    4 O13  C20  H31 H31A
CONECT      C32    4 O5   O14  C29  H32
CONECT      C33    4 O15  C25  H33 H33A
CONECT      C34    4 O16  C30  H34 H34A
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT     HO16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    DXI             66
HETNAM     DXI beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl-(1
HETNAM   2 DXI ->4)-alpha-D-glucopyranose
FORMUL      DXI    C18 H32 O16

RESIDUE   DXL     20
CONECT      OAA    2 CAF HOAA
CONECT      OAB    2 CAG HOAB
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    1 CAF
CONECT      CAF    3 OAA  OAE  CAG
CONECT      CAG    4 OAB  CAF  CAH  HAG
CONECT      CAH    4 CAG  CAI  OAL  HAH
CONECT      CAI    4 OAC  CAH  CAJ  HAI
CONECT      CAJ    3 OAD  CAI  OAK
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAH HOAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAL    1 OAL
END   
HET    DXL             20
HETSYN     DXL m-Xylarate
HETNAM     DXL D-xylaric acid
FORMUL      DXL    C5 H8 O7

RESIDUE   DXN     26
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C1'    4 C6'  O6'  C2'  H1'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      O6'    2 C1'  H7'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H7'    1 O6'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    DXN             26
HETNAM     DXN (1R,3S,4R)-4-(PHOSPHOOXYMETHYL)-CYCLOPENTANE-1,3-DIOL
FORMUL      DXN    C6 H13 O6 P1

RESIDUE   DXP     24
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O2P  O1P  O3P
CONECT      O2P    2 P   HOP2
CONECT      O1P    2 P   HOP1
CONECT      O3P    1 P
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP1    1 O1P
END   
HET    DXP             24
HETNAM     DXP 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
FORMUL      DXP    C5 H11 O7 P1

RESIDUE   DXQ     78
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NBI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 N1   C5   NAV
CONECT      CAA    4 OAW  HAA HAAA HAAB
CONECT      CAB    4 NBF  HAB HABA HABB
CONECT      CAC    4 NBF  HAC HACA HACB
CONECT      CAD    4 NBG  HAD HADA HADB
CONECT      CAE    4 NBH  HAE HAEA HAEB
CONECT      CAF    3 C4   CAZ  HAF
CONECT      CAG    3 C5   CAY  HAG
CONECT      CAH    4 CAJ  CAM  HAH HAHA
CONECT      CAI    4 CAN  CAO  HAI HAIA
CONECT      CAJ    4 CAH  OAX  HAJ HAJA
CONECT      CAK    4 CAP  CBE  HAK HAKA
CONECT      CAL    4 CAQ  CBE  HAL HALA
CONECT      CAM    4 CAH  NBF  HAM HAMA
CONECT      CAN    4 CAI  NBG  HAN HANA
CONECT      CAO    4 CAI  NBI  HAO HAOA
CONECT      CAP    4 CAK  NBH  HAP HAPA
CONECT      CAQ    4 CAL  NBH  HAQ HAQA
CONECT      CAR    4 CAS  NBG  HAR HARA
CONECT      CAS    4 CAR  NBI  HAS HASA
CONECT      NAV    3 C6   CBE HNAV
CONECT      OAW    2 CAA  CAY
CONECT      OAX    2 CAJ  CAZ
CONECT      CAY    3 CAG  OAW  CAZ
CONECT      CAZ    3 CAF  OAX  CAY
CONECT      CBE    4 CAK  CAL  NAV  HBE
CONECT      NBF    3 CAB  CAC  CAM
CONECT      NBG    3 CAD  CAN  CAR
CONECT      NBH    3 CAE  CAP  CAQ
CONECT      NBI    3 C2   CAO  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAV    1 NAV
CONECT      HBE    1 CBE
END   
HET    DXQ             78
HETNAM     DXQ 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-
HETNAM   2 DXQ diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-a
HETNAM   3 DXQ mine
FORMUL      DXQ    C26 H43 N7 O2

RESIDUE   DXR     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 N1   C5   NAJ
CONECT      NAG    3 C4  HNAG HNAA
CONECT      CAH    3 C5   NAI  CAO
CONECT      NAI    2 CAH  NAJ
CONECT      NAJ    3 C6   NAI  CAK
CONECT      CAK    4 NAJ  CAL  CAM  CAN
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    4 CAK  HAM HAMA HAMB
CONECT      CAN    4 CAK  HAN HANA HANB
CONECT      CAO    4 CAH  CAP  HAO HAOA
CONECT      CAP    3 CAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS BRAV
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAP  CAT  HAU
CONECT     BRAV    1 CAR
CONECT      H2     1 C2
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    DXR             40
HETNAM     DXR 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimi
HETNAM   2 DXR din-4-amine
FORMUL      DXR    C16 H18 Br1 N5

RESIDUE   DXT     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      O21    1 C21
CONECT      C21    3 C2   O21  N21
CONECT      N21    3 C21 H211 H212
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C41  C42
CONECT      C41    4 N4  H411 H412 H413
CONECT      C42    4 N4  H421 H422 H423
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  O5   C5A  H5
CONECT      O5     2 C5   HO5
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  C61  C6A  H6
CONECT      C61    4 C6  H611 H612 H613
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  H10
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  H12
CONECT      C4B    4 C1   C4A  C12  O13
CONECT      O13    2 C4B  H13
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H13    1 O13
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H4A    1 C4A
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H5A    1 C5A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
END   
HET    DXT             56
HETSYN     DXT DOXYTETRACYCLINE, DOXYCYCLINE
HETNAM     DXT (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A
HETNAM   2 DXT -PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-
HETNAM   3 DXT OCTAHYDROTETRACENE-2-CARBOXAMIDE
FORMUL      DXT    C22 H24 N2 O8

RESIDUE   DXW     50
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C07    4 C04  H5   H6   H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C3'  H8   H9
CONECT      C3'    4 C08  C4'  C2'  H10
CONECT      C4'    4 C3'  C5'  O09  H11
CONECT      C5'    4 C4'  N1'  H12  H13
CONECT      N1'    3 C5'  C2'  H14
CONECT      C2'    4 C3'  N1'  H16  H17
CONECT      O09    2 C4'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  N12  H20  H21
CONECT      N12    3 C11  C13  H22
CONECT      C13    4 N12  C22  H24  H25
CONECT      C22    3 C13  O21  C25
CONECT      O21    2 C22  C23
CONECT      C23    3 O21  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C22  C24  H28
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C3'
CONECT      H11    1 C4'
CONECT      H12    1 C5'
CONECT      H13    1 C5'
CONECT      H14    1 N1'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 N12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
END   
HET    DXW             50
HETNAM     DXW 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrol
HETNAM   2 DXW idin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      DXW    C18 H26 N4 O2

RESIDUE   DXX     14
CONECT      C1     3 O1   OXT  CA
CONECT      O1     2 C1   H1
CONECT      OXT    1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      H1     1 O1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO2    1 O2
END   
HET    DXX             14
HETNAM     DXX METHYLMALONIC ACID
FORMUL      DXX    C4 H6 O4

RESIDUE   DXY     60
CONECT      OE1    2 CD  HOE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   H1G  H2G
CONECT      CB     4 CG   CA   H1B  H2B
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      N      3 CA   CAY  HN
CONECT      CAY    3 N    OAF  CBB
CONECT      OAF    1 CAY
CONECT      CBB    3 CAY  CAK  CAJ
CONECT      CAK    3 CBB  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAJ    3 CBB  CAL  HAJ
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CBC    3 CAM  CAL  CBG
CONECT      CBG    4 CBC  SAV  CAQ  HBG
CONECT      SAV    2 CBG  CAA
CONECT      CAA    4 SAV H1AA H2AA H3AA
CONECT      CAQ    4 CBG  CAN H1AQ H2AQ
CONECT      CAN    4 CAQ  CAP H1AN H2AN
CONECT      CAP    4 CAN  CBD H1AP H2AP
CONECT      CBD    3 CAP  CBE  CBA
CONECT      CBE    3 CBD  OAG  NAU
CONECT      OAG    1 CBE
CONECT      NAU    3 CBE  CAZ HNAU
CONECT      CAZ    3 NAU  NAB  NAS
CONECT      NAB    3 CAZ H1AB H2AB
CONECT      NAS    2 CAZ  CBA
CONECT      CBA    3 CBD  NAS  NAC
CONECT      NAC    3 CBA H1AC H2AC
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBG    1 CBG
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     HNAU    1 NAU
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     HOE1    1 OE1
CONECT     HOXT    1 OXT
END   
HET    DXY             60
HETNAM     DXY N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5
HETNAM   2 DXY -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami
HETNAM   3 DXY c acid
FORMUL      DXY    C21 H27 N5 O6 S1

RESIDUE   DXZ     60
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD  HOE2
CONECT      CG     4 CD   CB   H1G  H2G
CONECT      CB     4 CG   CA   H1B  H2B
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      N      3 CA   CAY  HN
CONECT      CAY    3 N    OAF  CBB
CONECT      OAF    1 CAY
CONECT      CBB    3 CAY  CAK  CAJ
CONECT      CAK    3 CBB  CAM  HAK
CONECT      CAM    3 CAK  CBC  HAM
CONECT      CAJ    3 CBB  CAL  HAJ
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CBC    3 CAM  CAL  CBG
CONECT      CBG    4 CBC  SAV  CAQ  HBG
CONECT      SAV    2 CBG  CAA
CONECT      CAA    4 SAV H1AA H2AA H3AA
CONECT      CAQ    4 CBG  CAN H1AQ H2AQ
CONECT      CAN    4 CAQ  CAP H1AN H2AN
CONECT      CAP    4 CAN  CBD H1AP H2AP
CONECT      CBD    3 CAP  CBE  CBA
CONECT      CBE    3 CBD  OAG  NAU
CONECT      OAG    1 CBE
CONECT      NAU    3 CBE  CAZ HNAU
CONECT      CAZ    3 NAU  NAB  NAS
CONECT      NAB    3 CAZ H1AB H2AB
CONECT      NAS    2 CAZ  CBA
CONECT      CBA    3 CBD  NAS  NAC
CONECT      NAC    3 CBA H1AC H2AC
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HBG    1 CBG
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     HNAU    1 NAU
CONECT     H1AB    1 NAB
CONECT     H2AB    1 NAB
CONECT     H1AC    1 NAC
CONECT     H2AC    1 NAC
CONECT     HOE2    1 OE2
CONECT     HOXT    1 OXT
END   
HET    DXZ             60
HETNAM     DXZ N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5
HETNAM   2 DXZ -yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutami
HETNAM   3 DXZ c acid
FORMUL      DXZ    C21 H27 N5 O6 S1

RESIDUE   DY6     51
CONECT      N1     3 S2   C3   C4
CONECT      S2     4 N1   C5   O6   O7
CONECT      C3     4 N1   C8   H3   H3A
CONECT      C4     4 N1   C9   H4   H4A
CONECT      C5     3 S2   C10  C11
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      C8     3 C3   C12  C13
CONECT      C9     4 C4   C12  H9   H9A
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C5   C15  H11
CONECT      C12    3 C8   C9   C16
CONECT      C13    3 C8   C17  H13
CONECT      C14    3 C10  C18  C19
CONECT      C15    3 C11  C19  H15
CONECT      C16    3 C12  C20  H16
CONECT      C17    3 C13  C20  H17
CONECT      C18    3 C14  N21  O22
CONECT      C19    3 C14  C15  H19
CONECT      C20    3 C16  C17  H20
CONECT      N21    3 C18  C23 HN21
CONECT      O22    1 C18
CONECT      C23    3 N21  C24  C25
CONECT      C24    3 C23  C26  C27
CONECT      C25    3 C23  C28  H25
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 C24  O30  O31
CONECT      C28    3 C25  C29  H28
CONECT      C29    3 C26  C28  H29
CONECT      O30    2 C27 HO30
CONECT      O31    1 C27
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO30    1 O30
END   
HET    DY6             51
HETNAM     DY6 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]
HETNAM   2 DY6 carbonyl}amino)benzoic acid
FORMUL      DY6    C23 H20 N2 O5 S1

RESIDUE   DYB     26
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      OE3    2 BD   CZ3
CONECT      CZ3    4 CZ2  OE3 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     4 CZ1  CQ   HH2  HH3
CONECT      CQ     4 CH   CI   HQ2  HQ3
CONECT      CI     4 CQ   NK   HI2  HI3
CONECT      NK     4 CI   HK1  HK2  HK3
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HK1    1 NK
CONECT      HK2    1 NK
CONECT      HK3    1 NK
END   
HET    DYB             26
HETNAM     DYB 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
FORMUL      DYB    C6 H15 B1 N1 O3 1+

RESIDUE   DYG     39
CONECT      N      3 CA1  HN1  HN2
CONECT      OD2    2 CG1  HD2
CONECT      OD1    1 CG1
CONECT      CG1    3 OD2  OD1  CB1
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  H1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB2    1 CB2
CONECT      H1     1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
END   
HET    DYG             39
HETSYN     DYG CHROMOPHORE (ASP-TYR-GLY)
HETNAM     DYG (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphe
HETNAM   2 DYG nyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid
FORMUL      DYG    C15 H15 N3 O6

RESIDUE   DYH     41
CONECT      CAA    4 NH   HAA HAAA HAAB
CONECT      NH     3 CAA  CAH  HNH
CONECT      CAH    4 NH   CAG  CAI  HAH
CONECT      CAG    4 CAH  OAC  CAP  HAG
CONECT      OAC    2 CAG HOAC
CONECT      CAP    4 CAG  OAQ  HAP HAPA
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  CAI  HAR
CONECT      CAS    4 CAR  CAK  HAS HASA
CONECT      CAI    4 CAH  CAR  OAJ  HAI
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 CAS  OAJ  CAE  CB
CONECT      CAE    3 CAK  OAB  OAF
CONECT      OAB    2 CAE HOAB
CONECT      OAF    1 CAE
CONECT      CB     4 CAK  CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      N      3 CA   HN   HNA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HNH    1 NH
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAI    1 CAI
CONECT     HOAB    1 OAB
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    DYH             41
HETNAM     DYH (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hy
HETNAM   2 DYH droxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-ca
HETNAM   3 DYH rboxylic acid
FORMUL      DYH    C12 H20 N2 O7

RESIDUE   DYM     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   O7   H6
CONECT      C7     4 C8   O7   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C6   C7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      H1A    1 O1A
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    DYM             37
HETSYN     DYM 2,3-DIHYDROXYPROPYL ETHER MIMETIC
HETNAM     DYM 6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDR
HETNAM   2 DYM OXY-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      DYM    C11 H17 N1 O8

RESIDUE   DYN    107
CONECT      PV     4 O1V  O2V  O3E  O5C
CONECT      PY     4 O1Y  O2Y  O3C  O5D
CONECT      PZ     4 O1Z  O2Z  O3D  O5B
CONECT      C1A    4 C2A  O3E  H1A H1AA
CONECT      N1C    3 C2C  C6C  C7C
CONECT      C1D    4 C2D  O4D  N9N  H1D
CONECT      N1I    2 C2I  C6I
CONECT      N1N    3 C2N  C6N HN1N
CONECT      O1V    1 PV
CONECT      O1Y    2 PY  HO1Y
CONECT      O1Z    1 PZ
CONECT      C2A    4 C1A  C3A  H2A H2AA
CONECT      C2B    4 C3B  O60  H2B H2BA
CONECT      C2C    4 N1C  C3C  H2C H2CA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  C6D
CONECT      C2I    3 N1I  N3I  H2I
CONECT      C2N    3 N1N  N2N  N3N
CONECT      N2N    3 C2N HN2N HN2A
CONECT      O2V    2 PV  HO2V
CONECT      O2Y    1 PY
CONECT      O2Z    2 PZ  HO2Z
CONECT      C3A    4 C2A  O59  H3A H3AA
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 PY   C3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 PZ   C3D
CONECT      O3E    2 PV   C1A
CONECT      N3I    2 C2I  C4I
CONECT      N3N    2 C2N  C4N
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      C4C    4 C3C  C5C  C7C  H4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4I    3 N3I  C5I  C9I
CONECT      C4N    3 N3N  C5N  N9N
CONECT      O59    2 C3A HO59
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PZ   C5B
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PV   C5C
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PY   C5D
CONECT      C5I    3 C4I  C6I  N7I
CONECT      C5N    3 C4N  C6N  N7N
CONECT      O60    2 C2B HO60
CONECT      C6C    4 N1C  C9I  H6C H6CA
CONECT      C6D    4 O2D  H6D H6DA H6DB
CONECT      C6I    3 N1I  C5I  N6I
CONECT      N6I    3 C6I HN6I HN6A
CONECT      C6N    3 N1N  C5N  O6N
CONECT      O6N    1 C6N
CONECT      C7C    4 N1C  C4C  H7C H7CA
CONECT      N7I    3 C5I  C8I HN7I
CONECT      N7N    2 C5N  C8N
CONECT      C8I    3 N7I  C9I  H8I
CONECT      C8N    3 N7N  N9N  H8N
CONECT      C9I    3 C4I  C6C  C8I
CONECT      N9N    3 C1D  C4N  C8N
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT      H1D    1 C1D
CONECT     HN1N    1 N1N
xxCONECT     HO1Y    1 O1Y
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT      H2I    1 C2I
CONECT     HN2N    1 N2N
CONECT     HN2A    1 N2N
xxCONECT     HO2V    1 O2V
xxCONECT     HO2Z    1 O2Z
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT     HO59    1 O59
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HO60    1 O60
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     H6DB    1 C6D
CONECT     HN6I    1 N6I
CONECT     HN6A    1 N6I
CONECT      H7C    1 C7C
CONECT     H7CA    1 C7C
CONECT      H8I    1 C8I
CONECT      H8N    1 C8N
CONECT     HN7I    1 N7I
END   
HET    DYN            107
HETNAM     DYN 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimi
HETNAM   2 DYN din-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phos
HETNAM   3 DYN phoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphor
HETNAM   4 DYN yl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-
HETNAM   5 DYN methylguanosine
FORMUL      DYN    C30 H47 N10 O17 P3

RESIDUE   DYP     59
CONECT      CAY    4 CAX HAY1 HAY2 HAY3
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    3 CAX  OBF  CAV
CONECT      OBF    1 CAW
CONECT      CAV    4 CAW  CAU  CAI  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  NAG HAT1 HAT2
CONECT      CAI    4 CAV  CAH HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAT  CAH  CAF
CONECT      CAF    4 NAG  CAE HAF1 HAF2
CONECT      CAE    3 CAF  CAS  CAD
CONECT      CAS    3 CAE  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAQ  HAC
CONECT      CAQ    3 CAR  CAC  N10
CONECT      N10    3 CAQ  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   C7   N5
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C8A  C4   N5
CONECT      N5     2 C6   C4A
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    DYP             59
HETNAM     DYP 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL
HETNAM   2 DYP )PIPERIDIN-4-YL]PROPAN-1-ONE
FORMUL      DYP    C22 H28 N8 O1

RESIDUE   DYS     34
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CXP
CONECT      CXP    3 SG   CXH  CXQ
CONECT      CXH    3 CXP  CXN  HXH
CONECT      CXQ    3 CXP  OXF  CXO
CONECT      OXF    2 CXQ HOXF
CONECT      CXO    3 CXQ  OXE  CXG
CONECT      OXE    2 CXO HOXE
CONECT      CXG    3 CXO  CXN  HXG
CONECT      CXN    3 CXH  CXG  CXJ
CONECT      CXJ    4 CXN  CXI HXJ1 HXJ2
CONECT      CXI    4 CXJ  NXA HXI1 HXI2
CONECT      NXA    3 CXI HXA1 HXA2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXH    1 CXH
CONECT     HOXF    1 OXF
CONECT     HOXE    1 OXE
CONECT      HXG    1 CXG
CONECT     HXJ1    1 CXJ
CONECT     HXJ2    1 CXJ
CONECT     HXI1    1 CXI
CONECT     HXI2    1 CXI
CONECT     HXA1    1 NXA
CONECT     HXA2    1 NXA
END   
HET    DYS             34
HETNAM     DYS S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine
FORMUL      DYS    C11 H16 N2 O4 S1

RESIDUE   DYY     48
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAZ    3 CAY  OBA  CAM
CONECT      OBA    2 CAZ  CBB
CONECT      CBB    4 OBA  CAO  HBB HBBA
CONECT      CAO    4 CBB  OAN  HAO HAOA
CONECT      OAN    2 CAO  CAM
CONECT      CAM    3 CAZ  OAN  CAL
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CAX  HAK
CONECT      CAX    3 CAY  CAK  SAW
CONECT      SAW    4 CAX  OBD  OAJ  NAV
CONECT      OBD    1 SAW
CONECT      OAJ    1 SAW
CONECT      NAV    3 SAW  CAU  CAI
CONECT      CAU    4 NAV  CAT  HAU HAUA
CONECT      CAT    4 CAU  NAG  HAT HATA
CONECT      CAI    4 NAV  CAH  HAI HAIA
CONECT      CAH    4 CAI  NAG  HAH HAHA
CONECT      NAG    3 CAT  CAH  SAF
CONECT      SAF    4 NAG  OAS  OAB  CAE
CONECT      OAS    1 SAF
CONECT      OAB    1 SAF
CONECT      CAE    3 SAF  CAD  CAR
CONECT      CAD    3 CAE  FAA  CAC
CONECT      FAA    1 CAD
CONECT      CAC    3 CAD  CAP  HAC
CONECT      CAP    3 CAC  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAE  CAQ  FBC
CONECT      FBC    1 CAR
CONECT      HAY    1 CAY
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAC    1 CAC
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
END   
HET    DYY             48
HETNAM     DYY 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-ben
HETNAM   2 DYY zodioxin-6-ylsulfonyl)piperazine
FORMUL      DYY    C18 H18 F2 N2 O6 S2

RESIDUE   DZ1     33
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAN    3 CAA  CAH  CAT
CONECT      CAH    3 CAN  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAO    3 CAI  CAB  CAT
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAT    3 CAN  CAO  CAM
CONECT      CAM    3 CAT  OAC  NAL
CONECT      OAC    1 CAM
CONECT      NAL    3 CAM  CAR HNAL
CONECT      CAR    3 NAL  CAJ  CAK
CONECT      CAJ    3 CAR  CAP  HAJ
CONECT      CAP    3 CAJ BRAE  CAS
CONECT     BRAE    1 CAP
CONECT      CAS    3 CAP  OAD  CAQ
CONECT      OAD    2 CAS HOAD
CONECT      CAQ    3 CAS BRAF  CAK
CONECT     BRAF    1 CAQ
CONECT      CAK    3 CAR  CAQ  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAL    1 NAL
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAK    1 CAK
END   
HET    DZ1             33
HETNAM     DZ1 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
FORMUL      DZ1    C15 H13 Br2 N1 O2

RESIDUE   DZ2     27
CONECT      CAJ    3 CAQ  CAS  HAJ
CONECT      CAQ    3 CAJ BRAE  CAP
CONECT     BRAE    1 CAQ
CONECT      CAP    3 CAQ  OAB  CAR
CONECT      OAB    2 CAP HOAB
CONECT      CAR    3 CAP BRAF  CAK
CONECT     BRAF    1 CAR
CONECT      CAK    3 CAR  CAS  HAK
CONECT      CAS    3 CAJ  CAK  NAL
CONECT      NAL    3 CAS  CAM HNAL
CONECT      CAM    3 NAL  OAA  CAT
CONECT      OAA    1 CAM
CONECT      CAT    3 CAM  CAI  CAO
CONECT      CAI    3 CAT  CAN  HAI
CONECT      CAN    3 CAI CLAC  CAG
CONECT     CLAC    1 CAN
CONECT      CAG    3 CAN  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAT  CAH CLAD
CONECT     CLAD    1 CAO
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    DZ2             27
HETNAM     DZ2 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
FORMUL      DZ2    C13 H7 Br2 Cl2 N1 O2

RESIDUE   DZ3     34
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAN    3 CAA  CAJ  CAS
CONECT      CAJ    3 CAN  CAU  HAJ
CONECT      CAS    3 CAN  OAD  CAO
CONECT      OAD    2 CAS HOAD
CONECT      CAO    3 CAS  CAB  CAK
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      CAK    3 CAO  CAU  HAK
CONECT      CAU    3 CAJ  CAK  CAM
CONECT      CAM    3 CAU  OAC  NAL
CONECT      OAC    1 CAM
CONECT      NAL    3 CAM  CAR HNAL
CONECT      CAR    3 NAL  CAH  CAI
CONECT      CAH    3 CAR  CAP  HAH
CONECT      CAP    3 CAH BRAF  CAT
CONECT     BRAF    1 CAP
CONECT      CAT    3 CAP  OAE  CAQ
CONECT      OAE    2 CAT HOAE
CONECT      CAQ    3 CAT BRAG  CAI
CONECT     BRAG    1 CAQ
CONECT      CAI    3 CAR  CAQ  HAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAH    1 CAH
CONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
END   
HET    DZ3             34
HETNAM     DZ3 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylb
HETNAM   2 DZ3 enzamide
FORMUL      DZ3    C15 H13 Br2 N1 O3

RESIDUE   DZ4     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      PB     4 O1B  O2B  N3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    3 PA   PB  HN3A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3A    1 N3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    DZ4             47
HETNAM     DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 DZ4 osphoryl]amino}phosphoryl]adenosine
FORMUL      DZ4    C10 H17 N6 O11 P3

RESIDUE   DZ8     51
CONECT      C96    4 C94 H961 H962 H963
CONECT      C94    4 C96  C95  N94  H94
CONECT      C95    4 C94 H951 H952 H953
CONECT      N94    3 C94  C93 HN94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   F2   N1
CONECT      F2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C81
CONECT      C81    4 C8   C1' H811 H812
CONECT      C1'    3 C81  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C7'
CONECT      C7'    4 O3'  O1' H7'1 H7'2
CONECT      O1'    2 C7'  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  I
CONECT      I      1 C2'
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H94    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT     HN94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H3'    1 C3'
END   
HET    DZ8             51
HETNAM     DZ8 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(
HETNAM   2 DZ8 ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      DZ8    C19 H22 F1 I1 N6 O2

RESIDUE   DZ9     37
CONECT      CAL    3 CAR  CAS  HAL
CONECT      CAR    3 CAL  FAC  CAG
CONECT      FAC    1 CAR
CONECT      CAG    3 CAR  CAE  HAG
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAS    3 CAL  CAH  NAN
CONECT      NAN    3 CAS  CAQ HNAN
CONECT      CAQ    3 NAN  OAB  CAW
CONECT      OAB    1 CAQ
CONECT      CAW    3 CAQ  CAT  SAP
CONECT      CAT    3 CAW  NAA  CAX
CONECT      NAA    3 CAT HNAA HNAB
CONECT      SAP    2 CAW  CAY
CONECT      CAY    3 SAP  NAM  CAX
CONECT      NAM    2 CAY  CAU
CONECT      CAX    3 CAT  CAY  CAK
CONECT      CAK    3 CAX  CAJ  HAK
CONECT      CAJ    3 CAK  CAU  HAJ
CONECT      CAU    3 NAM  CAJ  CAV
CONECT      CAV    3 CAU  CAI  SAO
CONECT      CAI    3 CAV  CAD  HAI
CONECT      CAD    3 CAI  CAF  HAD
CONECT      CAF    3 CAD  SAO  HAF
CONECT      SAO    2 CAV  CAF
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HNAN    1 NAN
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    DZ9             37
HETNAM     DZ9 3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]
HETNAM   2 DZ9 pyridine-2-carboxamide
FORMUL      DZ9    C18 H12 F1 N3 O1 S2

RESIDUE   DZA     23
CONECT      O10    2 C09  H10
CONECT      C09    3 O10  O11  C08
CONECT      O11    1 C09
CONECT      C08    4 C09  C07 H081 H082
CONECT      C07    4 C08  C02 H071 H072
CONECT      C02    3 C07  O01  N03
CONECT      O01    1 C02
CONECT      N03    3 C02  N04  H03
CONECT      N04    3 N03  C06  C05
CONECT      C06    4 N04 H061 H062 H063
CONECT      C05    4 N04 H051 H052 H053
CONECT      H10    1 O10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H03    1 N03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
END   
HET    DZA             23
HETNAM     DZA DAMINOZIDE
FORMUL      DZA    C6 H12 N2 O3

RESIDUE   DZD     77
CONECT      O68    1 C66
CONECT      C66    3 O68  N67  C64
CONECT      N67    3 C66 HN67 HN6A
CONECT      C64    3 C66  C63  C65
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C63  C61  H62
CONECT      C61    3 C62  C60  H61
CONECT      C65    3 C64  C60  H65
CONECT      C60    3 C61  C65  C59
CONECT      C59    4 C60  N47  H59 H59A
CONECT      N47    3 C59  C48  C46
CONECT      C48    4 N47  C49  H48 H48A
CONECT      C49    4 C48  O50  C45  H49
CONECT      O50    2 C49 HO50
CONECT      C46    4 N47  C45  H46 H46A
CONECT      C45    4 C49  C46  C38  H45
CONECT      C38    4 C45  O35  H38 H38A
CONECT      O35    2 C38  P34
CONECT      P34    4 O35  O36  O37  C31
CONECT      O36    1 P34
CONECT      O37    2 P34 HO37
CONECT      C31    4 P34  P30  H31 H31A
CONECT      P30    4 C31  O32  O33  O29
CONECT      O32    2 P30 HO32
CONECT      O33    1 P30
CONECT      O29    2 P30  C20
CONECT      C20    4 O29  C17  H20 H20A
CONECT      C17    4 C20  C18  O16  H17
CONECT      C18    4 C17  O21  C19  H18
CONECT      O21    2 C18 HO21
CONECT      C19    4 C18  O20  C15  H19
CONECT      O20    2 C19 HO20
CONECT      C15    4 C19  O16  N9   H15
CONECT      O16    2 C17  C15
CONECT      N9     3 C15  C3   C8
CONECT      C3     3 N9   C2   N4
CONECT      C2     3 C3   N7   C1
CONECT      N7     2 C2   C8
CONECT      C8     3 N9   N7   H8
CONECT      C1     3 C2   N10  N6
CONECT      N10    3 C1  HN10 HN1A
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N4   H5
CONECT      N4     2 C3   C5
CONECT     HN67    1 N67
CONECT     HN6A    1 N67
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT      H65    1 C65
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     HO50    1 O50
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT      H38    1 C38
CONECT     H38A    1 C38
xxCONECT     HO37    1 O37
CONECT      H31    1 C31
CONECT     H31A    1 C31
xxCONECT     HO32    1 O32
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO21    1 O21
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H5     1 C5
END   
HET    DZD             77
HETNAM     DZD 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydro
HETNAM   2 DZD xypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(h
HETNAM   3 DZD ydroxy)phosphoryl]adenosine
FORMUL      DZD    C24 H33 N7 O11 P2

RESIDUE   DZE     36
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C14    4 C15  C16  C17  O13
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      O13    2 C14  C11
CONECT      C11    3 O13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C4  HN10
CONECT      C4     4 N10  C2   C5   H4
CONECT      C2     3 C4   C1   O3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O3     1 C2
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O8   O7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   H9   H9A  H9B
CONECT      O7     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN10    1 N10
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    DZE             36
HETNAM     DZE methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentano
HETNAM   2 DZE ate
FORMUL      DZE    C11 H19 N1 O5

RESIDUE   DZF     52
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    DZF             52
HETNAM     DZF 5-DEAZAFOLIC ACID
FORMUL      DZF    C20 H20 N6 O6

RESIDUE   DZG     52
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      OAS    2 CAA  CAV
CONECT      CAV    3 OAS  CAG  CAF
CONECT      CAG    3 CAV  CAI  HAG
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAF    3 CAV  CAH  HAF
CONECT      CAH    3 CAF  CAW  HAH
CONECT      CAW    3 CAI  CAH  SBC
CONECT      SBC    4 CAW  OAB  OAC  NBA
CONECT      OAB    1 SBC
CONECT      OAC    1 SBC
CONECT      NBA    3 SBC  CAP  CAO
CONECT      CAP    4 NBA  CAR  HAP HAPA
CONECT      CAR    4 CAP  NBB  HAR HARA
CONECT      CAO    4 NBA  CAQ  HAO HAOA
CONECT      CAQ    4 CAO  NBB  HAQ HAQA
CONECT      NBB    3 CAR  CAQ  SBD
CONECT      SBD    4 NBB  OAD  OAE  CAX
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAX    3 SBD  CAL  CAJ
CONECT      CAL    3 CAX  CAZ  HAL
CONECT      CAZ    3 CAL  OAU  CAY
CONECT      OAU    2 CAZ  CAN
CONECT      CAN    4 OAU  CAM  HAN HANA
CONECT      CAM    4 CAN  OAT  HAM HAMA
CONECT      OAT    2 CAM  CAY
CONECT      CAY    3 CAZ  OAT  CAK
CONECT      CAK    3 CAY  CAJ  HAK
CONECT      CAJ    3 CAX  CAK  HAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
END   
HET    DZG             52
HETNAM     DZG 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-meth
HETNAM   2 DZG oxyphenyl)sulfonyl]piperazine
FORMUL      DZG    C19 H22 N2 O7 S2

RESIDUE   DZM     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C3M
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP1    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HOP2    1 OP2
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 OP3
END   
HET    DZM             40
HETSYN     DZM 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETSYN   2 DZM -7-methyl-1H-imidazo[4,5-c]pyridin-4-amine
HETNAM     DZM 3-deaza-3-methyladenine
FORMUL      DZM    C12 H17 N4 O6 P1

RESIDUE   DZN     50
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C18
CONECT      C18    3 O1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  O24
CONECT      C23    3 C18  C22  H23
CONECT      O24    2 C22  C25
CONECT      C25    3 O24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C21  C26  O35
CONECT      O35    1 C27
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  O34  C32
CONECT      O34    2 C31  H34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H34    1 O34
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    DZN             50
HETSYN     DZN 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE
HETNAM     DZN DAIDZIN
FORMUL      DZN    C21 H20 O9

RESIDUE   DZO     38
CONECT      C4     3 C2   N3   H4
CONECT      C3     3 N4   C5   N1
CONECT      C2     3 C4   C1   C6
CONECT      C1     3 C2   N1   N2
CONECT      C10    3 C12  C9   H10
CONECT      C12    3 C10  CL1  C17
CONECT      CL1    1 C12
CONECT      C17    3 C12  C15  H17
CONECT      C15    3 C17  C16  H15
CONECT      C16    3 C15  C9   H16
CONECT      C9     3 C10  C16  N4
CONECT      N4     3 C3   C9   HN4
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N2   H7
CONECT      N1     2 C3   C1
CONECT      N2     3 C1   C7   N3
CONECT      N3     2 C4   N2
CONECT      C6     3 C2   C8   C13
CONECT      C8     3 C6   C11  H8
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C18  H14
CONECT      C18    3 C14  C11  H18
CONECT      C11    3 C8   C18  N5
CONECT      N5     3 C11  HN5 HN5A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    DZO             38
HETNAM     DZO 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyri
HETNAM   2 DZO midin-5-amine
FORMUL      DZO    C18 H14 Cl1 N5

RESIDUE   DZP     33
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C12  C13  N15
CONECT      C6     3 C7   C13  N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  CL
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C9   C13  H14
CONECT      N15    2 C5   C17
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    3 C17  N2   O1
CONECT      C20    4 N2  H201 H202 H203
CONECT      N2     3 C6   C18  C20
CONECT      O1     1 C18
CONECT      CL     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    DZP             33
HETNAM     DZP 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZ
HETNAM   2 DZP EPIN-2-ONE
FORMUL      DZP    C16 H13 Cl1 N2 O1

RESIDUE   DZY     20
CONECT      O11    2 C8   H1
CONECT      C8     3 O11  O10  C4
CONECT      O10    1 C8
CONECT      C4     4 C8   C1   H2   H3
CONECT      C1     3 C4   C3   N2
CONECT      C3     3 C1   C7   S6
CONECT      C7     4 C3   H4   H5   H6
CONECT      S6     2 C3   C5
CONECT      C5     3 S6   N2   C9
CONECT      N2     2 C1   C5
CONECT      C9     4 C5   H7   H8   H9
CONECT      H1     1 O11
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
END   
HET    DZY             20
HETNAM     DZY (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
FORMUL      DZY    C7 H9 N1 O2 S1

RESIDUE   DZZ     14
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   S1   O2   O1
CONECT      S1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   H21  H22  H23
xxCONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    DZZ             14
HETSYN     DZZ DIMETHYL THIOPHOSPHATE
HETNAM     DZZ O,O-DIMETHYL HYDROGEN THIOPHOSPHATE
FORMUL      DZZ    C2 H7 O3 P1 S1

RESIDUE     E     73
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C10  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     3 C2A  C12  H1
CONECT      C2A    3 C1   C3   H2A
CONECT      C3     3 C2A  C3A  H3
CONECT      C3A    3 C3   C4A  C13
CONECT      C4A    3 C3A  C5B  H4A
CONECT      C5B    3 C4A  C5M  H5B
CONECT      C5M    3 C5B  C6B  C14
CONECT      C6B    3 C5M  C6A  H6B
CONECT      C6A    3 C6B  C7   C15
CONECT      C7     4 C6A  O7   C8A  H7
CONECT      O7     2 C7   HO7
CONECT      C8A    4 C7   O8   C9   H8A
CONECT      O8     2 C8A  HO8
CONECT      C9     4 C8A  O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 N6   C9   C15  H10
CONECT      C11    3 C16  C17  H11
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C3A  C12  C14
CONECT      C14    3 C5M  C13  C16
CONECT      C15    3 C6A  C10  C16
CONECT      C16    3 C11  C14  C15
CONECT      C17    3 C11  C12  H17
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      H4A    1 C4A
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8A    1 C8A
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
END   
HET    E               73
HETNAM     E   N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA H
HETNAM   2 E   YDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHO
HETNAM   3 E   SPHATE
FORMUL      E      C30 H28 N5 O9 P1

RESIDUE   E02     35
CONECT      N1     3 C2   C5   C10
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT     CL21    1 C16
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    E02             35
HETNAM     E02 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonami
HETNAM   2 E02 de
FORMUL      E02    C15 H12 Cl1 N3 O3 S1

RESIDUE   E04     62
CONECT      O26    1 C20
CONECT      C20    3 O26  C21  O19
CONECT      C21    4 C20  C25  C24  C22
CONECT      C25    4 C21 H251 H252 H253
CONECT      C24    4 C21 H241 H242 H243
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C17 H231 H232
CONECT      C17    4 C23  O19  C13  C16
CONECT      O19    2 C20  C17
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C17  C15 H161 H162
CONECT      C8     4 C14  C9   C7   H8
CONECT      C9     4 C8   C11  C10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C27  C4
CONECT      C27    3 C3   O29  N28
CONECT      O29    1 C27
CONECT      N28    3 C27 H281 H282
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C8   C6   H71  H72
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    E04             62
HETNAM     E04 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'
HETNAM   2 E04 -DIMETHYL-6'OXO)TETRAHYDROPYRAN
FORMUL      E04    C25 H33 N1 O3

RESIDUE   E06     28
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      4 C3   O2   O1   OXO
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   F15  C13
CONECT      F15    1 C14
CONECT      C8     3 C7   F9   C11
CONECT      F9     1 C8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OXO    2 B    HXO
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      HXO    1 OXO
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    E06             28
HETNAM     E06 [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy
HETNAM   2 E06 droxy-boron
FORMUL      E06    C9 H11 B1 F2 N1 O4 1-

RESIDUE   E07     41
CONECT      O2     2 B    H2
CONECT      B      4 O2   O1   C3   OXT
CONECT      O1     2 B    H1
CONECT      C3     4 B    C16  N4   H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  C9
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C21  C17
CONECT      C21    3 C10  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C10  C18  H17
CONECT      OXT    2 B    HXT
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      HXT    1 OXT
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H4     1 N4
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    E07             41
HETNAM     E07 TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMI
HETNAM   2 E07 NO]ETHYL]BORON
FORMUL      E07    C16 H19 B1 N1 O4 1-

RESIDUE   E08     37
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      4 C3   O2   O1   OXT
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   C13  H14
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C18  C17  H9
CONECT      C18    4 C9  H181 H182 H183
CONECT      C17    4 C9  H171 H172 H173
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OXT    2 B    HXT
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
END   
HET    E08             37
HETNAM     E08 TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]
HETNAM   2 E08 ETHYL]BORON
FORMUL      E08    C12 H19 B1 N1 O4 1-

RESIDUE   E09     39
CONECT      C1     3 C2   C5   N1
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C6   N19
CONECT      C5     3 C1   C6   H51
CONECT      C6     3 C4   C5   O9
CONECT      O8     1 C2
CONECT      O9     1 C6
CONECT      N1     3 C1   C11  C12
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N1   C11 H121 H122
CONECT      C17    3 C3   C18  C20
CONECT      C18    3 C17  N19  C25
CONECT      N19    3 C4   C18  C31
CONECT      C20    4 C17  O21 H201 H202
CONECT      O21    2 C20  H21
CONECT      C25    4 C18  C26 H251 H252
CONECT      C26    4 C25  C7  H261 H262
CONECT      C7     4 C26  O1   H71  H72
CONECT      C31    4 N19 H311 H312 H313
CONECT      O1     2 C7   HO1
CONECT      H51    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HO1    1 O1
END   
HET    E09             39
HETNAM     E09 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-D
HETNAM   2 E09 IONE]-PROPANOL
FORMUL      E09    C15 H18 N2 O4

RESIDUE   E10     76
CONECT      C1     3 N2   C6   O7
CONECT      N2     3 C1   C3   H2
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C1
CONECT      C9     4 C3   C14 H9C1 H9C2
CONECT      C10    4 C4   C13  N17  H10
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C10  C24  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C29    3 N30  C34  O35
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C70 H411 H412
CONECT      C63    4 C24  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C41  C69 H701 H702
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    E10             76
HETNAM     E10 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E10 UINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE
FORMUL      E10    C28 H42 N4 O2

RESIDUE   E11     73
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAC
CONECT      C5     3 C4   C6   CAF
CONECT      C6     3 N1   C5   NAM
CONECT      CAC    3 C4   CAD  HAC
CONECT      CAD    3 CAC  CAE  OAL
CONECT      CAE    3 CAD  CAF  OAK
CONECT      CAF    3 C5   CAE  HAF
CONECT      OAK    2 CAE  CBJ
CONECT      OAL    2 CAD  CBI
CONECT      NAM    3 C6   CAV HNAM
CONECT      NAN    3 C2   CAO HNAN
CONECT      CAO    4 NAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CAU
CONECT      CAS    4 NAR  HAS HASA HASB
CONECT      CAU    4 NAR  HAU HAUA HAUB
CONECT      CAV    4 NAM  CAW  CBA  HAV
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBB
CONECT      CAZ    4 NAY  CBA  HAZ HAZA
CONECT      CBA    4 CAV  CAZ  HBA HBAA
CONECT      CBB    4 NAY  CBC  HBB HBBA
CONECT      CBC    3 CBB  CBD  CBH
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBC  CBG  HBH
CONECT      CBI    4 OAL  HBI HBIA HBIB
CONECT      CBJ    4 OAK  HBJ HBJA HBJB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT     HNAM    1 NAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT     HBJB    1 CBJ
END   
HET    E11             73
HETNAM     E11 N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)pr
HETNAM   2 E11 opyl]-6,7-dimethoxyquinazoline-2,4-diamine
FORMUL      E11    C27 H38 N6 O2

RESIDUE   E12     82
CONECT      C1     3 N2   O7   C6
CONECT      N2     3 C1   C3   H2
CONECT      O7     1 C1
CONECT      C4     3 C5   C10  C3
CONECT      C5     3 C4   C6   H5
CONECT      C14    4 C9   C13 H141 H142
CONECT      N17    3 C24  C10  H17
CONECT      C24    4 N17  C63 H241 H242
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C14  C3  H9C1 H9C2
CONECT      C10    4 C4   N17  C13  H10
CONECT      C13    4 C14  C10 H131 H132
CONECT      C63    4 C24  C64 H631 H632
CONECT      C29    3 N30  C34  O35
CONECT      C3     3 N2   C4   C9
CONECT      N30    3 C29  C31  H30
CONECT      C31    3 N30  C32  C36
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      O35    1 C29
CONECT      C36    4 C31  C39 H361 H362
CONECT      C37    4 C32  C38  N40  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C36  C38 H391 H392
CONECT      N40    3 C37  C41  H40
CONECT      C41    4 N40  C72 H411 H412
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  C67 H661 H662
CONECT      C67    4 C66  C68 H671 H672
CONECT      C68    4 C67  C69 H681 H682
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  C71 H701 H702
CONECT      C71    4 C70  C72 H711 H712
CONECT      C72    4 C41  C71 H721 H722
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 N17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    E12             82
HETNAM     E12 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-Q
HETNAM   2 E12 UINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
FORMUL      E12    C30 H46 N4 O2

RESIDUE   E13    103
CONECT      CB1    3 OA1  OA2  NAJ
CONECT      OA1    1 CB1
CONECT      OA2    2 CB1  CB2
CONECT      CB2    4 OA2  HB2 HB2A HB2B
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CB1  CBM HNAJ
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  HBL HBLA
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT     HNAJ    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E13            103
HETSYN     E13 KNI-10562
HETNAM     E13 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,
HETNAM   2 E13 5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phen
HETNAM   3 E13 ylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-p
HETNAM   4 E13 henylacetyl}-3-methyl-L-valinamide
FORMUL      E13    C37 H53 N5 O7 S1

RESIDUE   E14     94
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CBS    4 CAB  CAC  CBL  HBS
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CBL    4 CBS  NBB  HBL HBLA
CONECT      NBB    3 CBH  CBL HNBB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HBS    1 CBS
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBB    1 NBB
END   
HET    E14             94
HETSYN     E14 KNI-10673
HETNAM     E14 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E14 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E14 henyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thi
HETNAM   4 E14 azolidine-4-carboxamide
FORMUL      E14    C34 H49 N5 O5 S1

RESIDUE   E15     97
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  HBS
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HBS    1 CBS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    E15             97
HETSYN     E15 KNI-10681
HETNAM     E15 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E15 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E15 henyl-butanoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl
HETNAM   4 E15 ]-1,3-thiazolidine-4-carboxamide
FORMUL      E15    C35 H51 N5 O5 S1

RESIDUE   E16    100
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CBM HNAJ HNAA
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E16            100
HETSYN     E16 KNI-10683
HETNAM     E16 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-eth
HETNAM   2 E16 anoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-p
HETNAM   3 E16 henyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dim
HETNAM   4 E16 ethyl-1,3-thiazolidine-4-carboxamide
FORMUL      E16    C36 H53 N5 O5 S1

RESIDUE   E17    118
CONECT      CB1    3 OA1  CB0  NAJ
CONECT      OA1    1 CB1
CONECT      CB0    4 CB1  NB1  HB0 HB0A
CONECT      NB1    3 CB0  CA2  CA6
CONECT      OA4    2 CA3  CA5
CONECT      CA2    4 NB1  CA3  HA2 HA2A
CONECT      CA6    4 NB1  CA5  HA6 HA6A
CONECT      CA3    4 OA4  CA2  HA3 HA3A
CONECT      CA5    4 OA4  CA6  HA5 HA5A
CONECT      CBF    3 OAK  CBM  N
CONECT      NAJ    3 CB1  CBM HNAJ
CONECT      OAK    1 CBF
CONECT      CBM    4 CBF  NAJ  CBK  HBM
CONECT      CBK    3 CBM  CAX  CAY
CONECT      CAQ    3 CAT  CAU  HAQ
CONECT      CAT    3 CAQ  CAX  HAT
CONECT      CAU    3 CAQ  CAY  HAU
CONECT      CAX    3 CBK  CAT  HAX
CONECT      CAY    3 CBK  CAU  HAY
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAG  CG1  CG2
CONECT      CAG    4 CB   HAG HAGA HAGB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      CBI    3 OAN  CBN  NBR
CONECT      NBC    3 C    CBO HNBC
CONECT      OAN    1 CBI
CONECT      CBN    4 CBI  CBO  OAO  HBN
CONECT      CBJ    3 CBA  CAV  CAW
CONECT      CBA    4 CBJ  CBO  HBA HBAA
CONECT      CAP    3 CAR  CAS  HAP
CONECT      CBO    4 NBC  CBN  CBA  HBO
CONECT      OAO    2 CBN HOAO
CONECT      CAV    3 CBJ  CAR  HAV
CONECT      CAW    3 CBJ  CAS  HAW
CONECT      CAR    3 CAP  CAV  HAR
CONECT      CAS    3 CAP  CAW  HAS
CONECT      CBH    3 OAM  CBQ  NBB
CONECT      NBR    3 CBI  CBQ  CAZ
CONECT      OAM    1 CBH
CONECT      CBQ    4 CBH  NBR  CBU  HBQ
CONECT      CBU    4 CBQ  CAH  CAI  SBE
CONECT      CAZ    4 NBR  SBE  HAZ HAZA
CONECT      CAH    4 CBU  HAH HAHA HAHB
CONECT      CAI    4 CBU  HAI HAIA HAIB
CONECT      SBE    2 CBU  CAZ
CONECT      NBB    3 CBH  CBL HNBB
CONECT      CBL    4 NBB  CBS  CAA  HBL
CONECT      CBS    4 CBL  CAB  CAC  CAD
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBS  HAC HACA HACB
CONECT      CAD    4 CBS  HAD HADA HADB
CONECT      HB0    1 CB0
CONECT     HB0A    1 CB0
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HA6    1 CA6
CONECT     HA6A    1 CA6
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HNAJ    1 NAJ
CONECT      HBM    1 CBM
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HNBC    1 NBC
CONECT      HBN    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAP    1 CAP
CONECT      HBO    1 CBO
CONECT     HOAO    1 OAO
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HBQ    1 CBQ
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT     HNBB    1 NBB
CONECT      HBL    1 CBL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
END   
HET    E17            118
HETSYN     E17 KNI-10729
HETNAM     E17 N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2
HETNAM   2 E17 -trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hyd
HETNAM   3 E17 roxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-y
HETNAM   4 E17 lacetyl)amino]-2-phenylacetyl}-L-valinamide
FORMUL      E17    C42 H62 N6 O7 S1

RESIDUE   E18     38
CONECT      O20    1 S19
CONECT      S19    4 O20  O21  O22  O18
CONECT      O21    2 S19  H21
CONECT      O22    1 S19
CONECT      O18    2 S19  N17
CONECT      N17    2 O18  C13
CONECT      C13    3 N17  S1   CB
CONECT      S1     2 C13  C1
CONECT      C1     4 S1   C2  H11C H12C
CONECT      C2     4 C1   N18 H21C H22C
CONECT      N18    3 C2   C20  C19
CONECT      C20    4 N18 H201 H202 H203
CONECT      C19    4 N18 H191 H192 H193
CONECT      CB     4 C13  CG  HB1C HB2C
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      H21    1 O21
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
END   
HET    E18             38
HETNAM     E18 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANI
HETNAM   2 E18 MIDOTHIOATE
FORMUL      E18    C12 H18 N2 O4 S2

RESIDUE   E1B     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAV
CONECT      C5     3 C4   C6   CAY
CONECT      C6     3 N1   C5   H6
CONECT      CAA    2 CAD  HAA
CONECT      OAB    2 CAR HOAB
CONECT      OAC    1 CAR
CONECT      CAD    2 CAA  CAS
CONECT      CAE    3 CAG  CAH  HAE
CONECT      CAG    3 CAE  CAS  HAG
CONECT      CAH    3 CAE  CAT  HAH
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAJ    3 CAI  CAY  HAJ
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAM    3 CAU  CAW  HAM
CONECT      NAP    2 CAV  CAW
CONECT      NAQ    3 CAT  CAV HNAQ
CONECT      CAR    3 OAB  OAC  CAU
CONECT      CAS    3 CAD  CAG  CAL
CONECT      CAT    3 CAH  CAL  NAQ
CONECT      CAU    3 CAI  CAM  CAR
CONECT      CAV    3 C4   NAP  NAQ
CONECT      CAW    3 CAM  NAP  CAY
CONECT      CAY    3 C5   CAJ  CAW
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HAA    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAQ    1 NAQ
END   
HET    E1B             38
HETNAM     E1B 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-ca
HETNAM   2 E1B rboxylic acid
FORMUL      E1B    C20 H12 N4 O2

RESIDUE   E1E     37
CONECT      C2     3 C3   C22  H1
CONECT      C4     3 C5   C3   S6
CONECT      C5     3 C4   C1   H2
CONECT      CL1    1 C3
CONECT      C3     3 C2   C4   CL1
CONECT      S6     4 C4   O8   N11  O7
CONECT      O8     1 S6
CONECT      N11    3 S6   H3   H4
CONECT      O7     1 S6
CONECT      C22    3 C2   C1   C9
CONECT      C1     3 C5   C22  H5
CONECT      C9     3 C22  O12  C10
CONECT      O12    1 C9
CONECT      C10    4 C9   S13  H6   H7
CONECT      S13    2 C10  C14
CONECT      C14    3 S13  N17  N15
CONECT      N17    2 C14  C18
CONECT      C18    3 N17  C21  C19
CONECT      C21    4 C18  H8   H9   H10
CONECT      C19    3 C18  C16  H11
CONECT      C16    3 C19  N15  C20
CONECT      N15    2 C14  C16
CONECT      C20    4 C16  H12  H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 N11
CONECT      H4     1 N11
CONECT      H5     1 C1
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
END   
HET    E1E             37
HETNAM     E1E 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety
HETNAM   2 E1E l}benzenesulfonamide
FORMUL      E1E    C14 H14 Cl1 N3 O3 S2

RESIDUE   E1F     31
CONECT      O18    1 S16
CONECT      C13    3 C15  N10  H1
CONECT      C1     3 C21  C5   C6
CONECT      C2     3 CL1  C21  C3
CONECT      CL1    1 C2
CONECT      C21    3 C1   C2   H2
CONECT      C5     3 C1   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   S16
CONECT      S16    4 O18  C3   N19  O17
CONECT      N19    3 S16  H5   H6
CONECT      O17    1 S16
CONECT      C6     3 C1   O12  C7
CONECT      O12    1 C6
CONECT      C7     4 C6   S8   H7   H8
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   N11  N10
CONECT      N11    2 C9   C14
CONECT      C14    3 N11  C15  H9
CONECT      C15    3 C13  C14  H10
CONECT      N10    2 C13  C9
CONECT      H1     1 C13
CONECT      H2     1 C21
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 N19
CONECT      H6     1 N19
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C14
CONECT      H10    1 C15
END   
HET    E1F             31
HETNAM     E1F 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfo
HETNAM   2 E1F namide
FORMUL      E1F    C12 H10 Cl1 N3 O3 S2

RESIDUE   E1G     31
CONECT      O19    1 S17
CONECT      S17    4 O19  O18  N20  C4
CONECT      O18    1 S17
CONECT      N20    3 S17  H1   H2
CONECT      C4     3 S17  C5   C3
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C1   H4
CONECT      C1     3 C6   C2   H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   O13  C8
CONECT      O13    1 C7
CONECT      C8     4 C7   S9   H7   H8
CONECT      S9     2 C8   C10
CONECT      C10    3 S9   N12  N11
CONECT      N12    2 C10  C15
CONECT      C15    3 N12  C16  H9
CONECT      C16    3 C15  C14  H10
CONECT      C14    3 C16  N11  H11
CONECT      N11    2 C10  C14
CONECT      H1     1 N20
CONECT      H2     1 N20
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1
CONECT      H6     1 C3
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C14
END   
HET    E1G             31
HETNAM     E1G 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E1G    C12 H11 N3 O3 S2

RESIDUE   E1H      8
CONECT      N1     2 CA1 HN11
CONECT      CA1    3 N1   CB1 HA12
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT     HN11    1 N1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
END   
HET    E1H              8
HETNAM     E1H ETHANIMINE
FORMUL      E1H    C2 H5 N1

RESIDUE   E1P     28
CONECT      C3     4 C2   N1  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C2   C5  H1C1 H1C2
CONECT      C5     4 C1   C4  H5C1 H5C2
CONECT      C4     4 C5   N1  H4C1 H4C2
CONECT      N1     3 C3   C4   C6
CONECT      C6     3 N1   O2   C7
CONECT      O2     1 C6
CONECT      C7     3 C6   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9  H8C1 H8C2
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    E1P             28
HETNAM     E1P ETHYL OXO(PIPERIDIN-1-YL)ACETATE
FORMUL      E1P    C9 H15 N1 O3

RESIDUE   E1S     48
CONECT      C1     4 C2   C14  H1   H1A
CONECT      N1     3 C2   C35  HN1
CONECT      C2     3 C1   N1   O2
CONECT      O2     1 C2
CONECT      C3     4 C4   C35  H3   H3A
CONECT      N3     3 C13  HN3 HN3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O6   O7
CONECT      O5     1 C13
CONECT      O6     2 C5   HO6
CONECT      O7     1 C5
CONECT      C13    3 N3   O5   C35
CONECT      C14    4 C1   C15  H14 H14A
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C30  H17
CONECT      C18    3 C15  C31  H18
CONECT      C19    3 C20  S23  C30
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      S23    2 C19  C27
CONECT      C24    4 C27  H24 H24A H24B
CONECT      C27    3 C21  S23  C24
CONECT      C30    3 C17  C19  C31
CONECT      C31    3 C18  C30  H31
CONECT      C35    4 N1   C3   C13  H35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO6    1 O6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H31    1 C31
CONECT      H35    1 C35
END   
HET    E1S             48
HETNAM     E1S N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-a
HETNAM   2 E1S lpha-glutamine
FORMUL      E1S    C19 H22 N2 O4 S1

RESIDUE   E1X     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C10  C6
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O6     1 C6
CONECT      C6     3 N1   O6   C5
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    E1X             42
HETSYN     E1X N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE
HETNAM     E1X PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETR
HETNAM   2 E1X AHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHY
HETNAM   3 E1X L]ESTER
FORMUL      E1X    C12 H17 N4 O8 P1

RESIDUE   E20     57
CONECT      C1     3 C2   C6   O25
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   O24
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C4   C8   H91  H92
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    1 C7
CONECT      O25    2 C1   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C2   C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    E20             57
HETSYN     E20 E2020
HETNAM     E20 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERI
HETNAM   2 E20 DINE
FORMUL      E20    C24 H29 N1 O3

RESIDUE   E27     41
CONECT      N1     3 C2   C9   HN1
CONECT      C2     3 N1   N3   S14
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 N1   C4   C8
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    2 C2   C15
CONECT      C15    4 S14  C16  H15 H15A
CONECT      C16    3 C15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22 CL26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    4 C20  O25  O27  N28
CONECT      O25    1 S24
CONECT     CL26    1 C21
CONECT      O27    1 S24
CONECT      N28    3 S24 HN28 HN2A
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      HN1    1 N1
END   
HET    E27             41
HETNAM     E27 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ace
HETNAM   2 E27 tyl]benzenesulfonamide
FORMUL      E27    C18 H13 Cl1 N4 O3 S2

RESIDUE   E28     57
CONECT      O1     1 C16
CONECT      C16    3 O1   N5   C14
CONECT      N5     3 C16  C17  H14
CONECT      C17    4 N5   C18  H16  H15
CONECT      C18    3 C17  C25  C19
CONECT      C25    3 C18  C24  H23
CONECT      C24    3 C25  C23  H22
CONECT      C23    3 C24  O2   C20
CONECT      O2     2 C23  C22
CONECT      C22    4 O2   C21  H20  H21
CONECT      C21    4 C22  C20  H18  H19
CONECT      C20    3 C23  C21  C19
CONECT      C19    3 C18  C20  H17
CONECT      C14    3 C16  C13  N4
CONECT      C13    3 C14  C12  H12
CONECT      N4     3 C14  C15  H5
CONECT      C15    3 N4   C12  H13
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C12  N3   C9
CONECT      N3     3 C11  N2   H4
CONECT      N2     2 N3   C10
CONECT      C10    3 N2   C9   H11
CONECT      C9     3 C11  C10  C4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   C2   H6
CONECT      C5     3 C4   C6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C7     3 C6   C8   C2
CONECT      C8     4 C7   N1   H9   H10
CONECT      N1     3 C8   H1   H2
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H14    1 N5
CONECT      H16    1 C17
CONECT      H15    1 C17
CONECT      H23    1 C25
CONECT      H22    1 C24
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H17    1 C19
CONECT      H12    1 C13
CONECT      H5     1 N4
CONECT      H13    1 C15
CONECT      H4     1 N3
CONECT      H11    1 C10
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H1     1 N1
CONECT      H2     1 N1
END   
HET    E28             57
HETNAM     E28 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyr
HETNAM   2 E28 azol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-p
HETNAM   3 E28 yrrole-2-carboxamide
FORMUL      E28    C25 H22 F3 N5 O2

RESIDUE   E2B     61
CONECT      N30    3 C28 HN30 HN3A
CONECT      C9     4 C10  C15  C8   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C15    4 C9   C14  C16  H15
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C14    4 C15  C13  C18  C20
CONECT      C11    3 C10  C6   C1
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C28    3 N30  C24  O29
CONECT      C25    3 C24  C26  H25
CONECT      C6     3 C11  C7   C5
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    4 C14  C17  O19  H18
CONECT      C20    4 C14  H20 H20A H20B
CONECT      C24    3 C28  C25  C23
CONECT      C1     3 C11  C2   H1
CONECT      C26    3 C25  C27  H26
CONECT      C21    4 C17  C22  H21 H21A
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C22  H27
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C3     3 C5   C2   O4
CONECT      C22    3 C21  C23  C27
CONECT      C5     3 C6   C3   H5
CONECT      C2     3 C1   C3   H2
CONECT      O4     2 C3   HO4
CONECT      O29    1 C28
CONECT      O19    2 C18 HO19
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H1     1 C1
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT     HO19    1 O19
END   
HET    E2B             61
HETNAM     E2B 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-
HETNAM   2 E2B 1,3,5(10)-trien-16-yl]methyl}benzamide
FORMUL      E2B    C26 H31 N1 O3

RESIDUE   E2I     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   S21
CONECT      C13    4 C3   C15  H13 H13A
CONECT      C15    4 C13  C17  H15 H15A
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C19    4 C17  H19 H19A H19B
CONECT      S21    2 C6   C23
CONECT      C23    4 S21  C25  H23 H23A
CONECT      C25    3 C23  O27  C29
CONECT      O27    1 C25
CONECT      C29    3 C25  C31  C35
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  S42
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C29  C34  H35
CONECT      S42    4 C33  O44  O46  N48
CONECT      O44    1 S42
CONECT      O46    1 S42
CONECT      N48    3 S42 HN48 HN4A
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN48    1 N48
CONECT     HN4A    1 N48
END   
HET    E2I             43
HETNAM     E2I 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfo
HETNAM   2 E2I namide
FORMUL      E2I    C16 H19 N3 O3 S2

RESIDUE   E2M     71
CONECT      O1     2 C5   C6
CONECT      C1     4 C2   F6   F1   F2
CONECT      C2     3 C1   C3   C28
CONECT      C3     3 C2   S    C18
CONECT      C4     3 C5   S    C17
CONECT      C5     3 O1   C4   C14
CONECT      C6     4 O1   C7   H6   H6A
CONECT      F6     1 C1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      S      2 C3   C4
CONECT      C17    3 C4   C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C5   C15  H14
CONECT      C7     4 C6   C12  C8   H7
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C13  C9   H10
CONECT      C13    3 C10  O3   O2
CONECT      O3     2 C13  HO3
CONECT      O2     1 C13
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C18    3 C3   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C28  C21
CONECT      C28    3 C2   C20  C29
CONECT      C29    4 C28  F5   F4   F3
CONECT      F5     1 C29
CONECT      F4     1 C29
CONECT      F3     1 C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O5   N
CONECT      O5     1 C23
CONECT      N      3 C23  C27  C24
CONECT      C27    4 N    C26  H27 H27A
CONECT      C26    4 C27  O4   H26 H26A
CONECT      O4     2 C26  C25
CONECT      C25    4 O4   C24  H25 H25A
CONECT      C24    4 N    C25  H24 H24A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    E2M             71
HETNAM     E2M cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-y
HETNAM   2 E2M l]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]meth
HETNAM   3 E2M yl}cyclohexanecarboxylic acid
FORMUL      E2M    C29 H29 F6 N1 O5 S1

RESIDUE   E2P     54
CONECT      C1     4 C2   H13  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  H78  H79
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C9   C12  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O21  O20
CONECT      O21    1 C20
CONECT      O20    2 C20  HXT
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H78    1 C11
CONECT      H79    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HXT    1 O20
END   
HET    E2P             54
HETNAM     E2P PROSTAGLANDIN B2
FORMUL      E2P    C20 H30 O4

RESIDUE   E34     25
CONECT      O8     1 C4
CONECT      C4     3 O8   O7   C1
CONECT      O7     2 C4   C11
CONECT      C11    4 O7   C13  H1   H2
CONECT      C13    4 C11  H3   H4   H5
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   C6   H6
CONECT      C6     3 C3   C9   H7
CONECT      C9     3 C6   N12  C5
CONECT      N12    3 C9   H8   H9
CONECT      C5     3 C9   N10  C2
CONECT      N10    3 C5   H10  H11
CONECT      C2     3 C1   C5   H12
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 N12
CONECT      H9     1 N12
CONECT      H10    1 N10
CONECT      H11    1 N10
CONECT      H12    1 C2
END   
HET    E34             25
HETNAM     E34 ethyl 3,4-diaminobenzoate
FORMUL      E34    C9 H12 N2 O2

RESIDUE   E35     23
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C13
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H7
CONECT      C10    3 C08  C11  H8
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  H9
CONECT      C13    3 C06  C11  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 O09
CONECT      H8     1 C10
CONECT      H9     1 O12
CONECT      H10    1 C13
END   
HET    E35             23
HETNAM     E35 ethyl 3,5-dihydroxybenzoate
FORMUL      E35    C9 H10 O4

RESIDUE   E36     42
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   C13
CONECT      C6     3 O1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  S14
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 C8   N11  C13
CONECT      C13    3 C5   C12  H13
CONECT      S14    2 C10  C15
CONECT      C15    4 S14  C16  H15 H15A
CONECT      C16    3 C15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S24
CONECT      C21    3 C20  C22 CL26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      S24    4 C20  O25  O27  N28
CONECT      O25    1 S24
CONECT     CL26    1 C21
CONECT      O27    1 S24
CONECT      N28    3 S24 HN28 HN2A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
END   
HET    E36             42
HETNAM     E36 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimid
HETNAM   2 E36 azol-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E36    C17 H14 Cl1 N3 O5 S2

RESIDUE   E37     49
CONECT      O1     1 C6
CONECT      C6     3 O1   N1   C7
CONECT      N1     3 C6   H1   H2
CONECT      C7     4 C6   C8   N2   H3
CONECT      C8     4 C7   C9   H4   H5
CONECT      C9     4 C8   C10  H6   H7
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    2 C10  H8
CONECT      O4     1 C10
CONECT      N2     3 C7   C11  H9
CONECT      C11    3 N2   O2   C27
CONECT      O2     1 C11
CONECT      C27    3 C11  C28  C14
CONECT      C28    3 C27  C15  H10
CONECT      C15    3 C28  C16  H11
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C14  H12
CONECT      C14    3 C27  C17  H13
CONECT      C18    3 C16  C19  S7
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C29  C21
CONECT      C29    3 C20  S7   H15
CONECT      S7     2 C18  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  H17
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C21  C25  H20
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 O4E
CONECT      H9     1 N2
CONECT      H10    1 C28
CONECT      H11    1 C15
CONECT      H12    1 C17
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 C29
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
END   
HET    E37             49
HETNAM     E37 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutami
HETNAM   2 E37 ne
FORMUL      E37    C22 H20 N2 O4 S1

RESIDUE   E38     36
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   S10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9  BR14
CONECT      C9     3 C4   C8   H9
CONECT      S10    2 C2   C11
CONECT      C11    4 S10  C12  H11 H11A
CONECT      C12    3 C11  O13  C15
CONECT      O13    1 C12
CONECT     BR14    1 C8
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S21
CONECT      C18    3 C17  C19 CL23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      S21    4 C17  O22  O24  N25
CONECT      O22    1 S21
CONECT     CL23    1 C18
CONECT      O24    1 S21
CONECT      N25    3 S21 HN25 HN2A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      HN1    1 N1
END   
HET    E38             36
HETNAM     E38 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-ch
HETNAM   2 E38 lorobenzenesulfonamide
FORMUL      E38    C15 H11 Br1 Cl1 N3 O3 S2

RESIDUE   E3G     62
CONECT      C1'    4 C2'  O7'  O20  H1'
CONECT      C2'    4 C1'  C3'  O8'  H2'
CONECT      C3'    4 C2'  C4'  O9'  H3'
CONECT      C4'    4 C3'  C5'  O10  H4'
CONECT      C5'    4 C4'  C6'  O7'  H5'
CONECT      C6'    3 C5'  O11  O12
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O19
CONECT      C18    4 C13 H181 H182 H183
CONECT      O8'    2 C2'  HO8
CONECT      O9'    2 C3'  HO9
CONECT      O10    2 C4'  HO1
CONECT      O11    1 C6'
CONECT      O12    2 C6'  HO2
CONECT      O7'    2 C1'  C5'
CONECT      O20    2 C1'  C3
CONECT      O19    1 C17
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8'
CONECT      HO9    1 O9'
CONECT      HO1    1 O10
CONECT      HO2    1 O12
END   
HET    E3G             62
HETNAM     E3G ESTRONE BETA-D-GLUCURONIDE
FORMUL      E3G    C24 H30 O8

RESIDUE   E3O     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   H1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HA
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  H3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H12    1 C12
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H1     1 O1
CONECT      H8     1 C8
CONECT      HA     1 O2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H3     1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    E3O             45
HETNAM     E3O (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL
FORMUL      E3O    C18 H24 O3

RESIDUE   E3P     58
CONECT      C1     3 C2   O6   O7
CONECT      N1     3 C4   C6   HN1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C6
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C5   HN3 HN3A
CONECT      C4     4 N1   C3   C5   H4
CONECT      C5     3 N3   C4   O5
CONECT      O5     1 C5
CONECT      C6     3 N1   O2   C7
CONECT      O6     1 C1
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C1   HO7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C16  C36  C37
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C12  C17  C35
CONECT      C35    3 C19  C36  H35
CONECT      C36    3 C15  C35  H36
CONECT      C37    3 C15  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    E3P             58
HETNAM     E3P N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-
HETNAM   2 E3P glutamine
FORMUL      E3P    C26 H26 N2 O4

RESIDUE   E41     55
CONECT      O1     2 N1   H1O
CONECT      N1     3 O1   C    H1
CONECT      N      3 CA   S1   C18
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      S1     4 N    O3   O4   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C6     3 S1   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C11  H8
CONECT      C9     3 C6   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C8   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C17  C18 H161 H162
CONECT      C17    4 C16  C19  C20  H17
CONECT      C18    4 N    C16 H181 H182
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      H1     1 N1
CONECT      HA     1 CA
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1O    1 O1
END   
HET    E41             55
HETNAM     E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsul
HETNAM   2 E41 fonyl)-D-valinamide
FORMUL      E41    C20 H28 N2 O4 S1

RESIDUE   E46     47
CONECT      FAA    1 CBB
CONECT      CBB    4 FAA  FAB  FAC  OAT
CONECT      FAB    1 CBB
CONECT      FAC    1 CBB
CONECT      OAT    2 CBB  CAU
CONECT      CAU    3 OAT  CAI  CAE
CONECT      CAI    3 CAU  CAW  HAI
CONECT      CAE    3 CAU  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAW  HAF
CONECT      CAW    3 CAI  CAF  NBA
CONECT      NBA    3 CAW  NAP  CAY
CONECT      NAP    2 NBA  NAO
CONECT      NAO    2 NAP  CAX
CONECT      CAX    3 NAO  CAH  CAY
CONECT      CAH    3 CAX  CAG  HAH
CONECT      CAG    3 CAH  CAV  HAG
CONECT      CAY    3 NBA  CAX  NAQ
CONECT      NAQ    2 CAY  CAV
CONECT      CAV    3 CAG  NAQ  NAS
CONECT      NAS    3 CAV  CAN  HAS
CONECT      CAN    4 NAS  CAZ HAN1 HAN2
CONECT      CAZ    4 CAN  CAL  CAM  HAZ
CONECT      CAL    4 CAZ  CAJ HAL1 HAL2
CONECT      CAM    4 CAZ  CAK HAM1 HAM2
CONECT      CAK    4 CAM  NAR HAK1 HAK2
CONECT      NAR    3 CAK  CAJ  HAR
CONECT      CAJ    4 CAL  NAR HAJ1 HAJ2
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAS    1 NAS
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAR    1 NAR
END   
HET    E46             47
HETNAM     E46 N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)pheny
HETNAM   2 E46 l]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
FORMUL      E46    C18 H19 F3 N6 O1

RESIDUE   E49     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C12
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C4   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT     CL21    1 C16
END   
HET    E49             37
HETNAM     E49 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acety
HETNAM   2 E49 l}benzenesulfonamide
FORMUL      E49    C14 H14 Cl1 N3 O3 S2

RESIDUE   E4B     22
CONECT      C1     4 C6   H1   H2   H3
CONECT      C6     4 C1   O1   H4   H5
CONECT      O1     2 C6   C7
CONECT      C7     3 O1   O2   C9
CONECT      O2     1 C7
CONECT      C9     3 C7   C4   C5
CONECT      C4     3 C9   C2   H6
CONECT      C2     3 C4   C8   H7
CONECT      C8     3 C2   O3   C3
CONECT      O3     2 C8   H8
CONECT      C3     3 C8   C5   H9
CONECT      C5     3 C9   C3   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 O3
CONECT      H9     1 C3
CONECT      H10    1 C5
END   
HET    E4B             22
HETSYN     E4B Ethyl p-hydroxybenzoate
HETNAM     E4B ethyl 4-hydroxybenzoate
FORMUL      E4B    C9 H10 O3

RESIDUE   E4D     62
CONECT      C1     4 C2   S11  C12  H1
CONECT      C2     4 C1   O3   C19  H2
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   S11
CONECT      S11    2 C1   C10
CONECT      C12    3 C1   C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C17
CONECT      O16    2 C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    E4D             62
HETSYN     E4D COMPOUND 4-D
HETNAM     E4D (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHY
HETNAM   2 E4D DRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
FORMUL      E4D    C27 H29 N1 O4 S1

RESIDUE   E4H     49
CONECT      CAD    4 CAR HAD1 HAD2 HAD3
CONECT      CAR    4 CAD  CAL  CAT  HAR
CONECT      CAL    4 CAR  CAQ HAL1 HAL2
CONECT      CAQ    4 CAL  CAC  CAN  HAQ
CONECT      CAC    4 CAQ HAC1 HAC2 HAC3
CONECT      CAN    3 CAQ  OAF  CAI
CONECT      OAF    1 CAN
CONECT      CAI    3 CAN  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    4 CAJ  CAB  CAU  HAP
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAU    4 CAP  CAK  OAM  HAU
CONECT      CAK    4 CAU  CAA HAK1 HAK2
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      OAM    2 CAU  CAO
CONECT      CAO    3 OAM  OAG  CAS
CONECT      OAG    1 CAO
CONECT      CAS    4 CAO  CAE  CAT  HAS
CONECT      CAE    4 CAS HAE1 HAE2 HAE3
CONECT      CAT    4 CAR  CAS  OAH  HAT
CONECT      OAH    2 CAT HOAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAR    1 CAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAQ    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAU    1 CAU
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAS    1 CAS
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAT    1 CAT
CONECT     HOAH    1 OAH
END   
HET    E4H             49
HETNAM     E4H (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TE
HETNAM   2 E4H TRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
FORMUL      E4H    C17 H28 O4

RESIDUE   E4M     98
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C4A  OH4
CONECT      N5     3 C6   C10  C4A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   C7M  H7
CONECT      N8     3 C7   C8A  HN8
CONECT      C9     4 C6   N10  C9M  H9
CONECT      PA     4 O2A  O1A  O3A  O5J
CONECT      C10    3 N5   N10  H10
CONECT      N10    3 C9   C10  C14
CONECT      C11    3 C12  C16  CX1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O2A    2 PA   C27
CONECT      C1J    4 C2J  O4J  OX5  H1J
CONECT      O1A    2 PA  HO1A
CONECT      C2J    4 C1J  O2J  C3J  H2J
CONECT      O2J    2 C2J HO2J
CONECT      O3A    1 PA
CONECT      C3J    4 C2J  O3J  C4J  H3J
CONECT      O3J    2 C3J HO3J
CONECT      C4A    3 C4   N5   C8A
CONECT      C4J    4 C3J  O4J  C5J  H4J
CONECT      O4J    2 C1J  C4J
CONECT      C5J    4 C4J  O5J  H5J H5JA
CONECT      O5J    2 PA   C5J
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N1   N8   C4A
CONECT      C9M    4 C9   H9M H9MA H9MB
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      OH4    1 C4
CONECT      CX1    4 C11  CX2  HX1 HX1A
CONECT      CX2    4 CX1  OX2  CX3  HX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4  HX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 CX4  OX5  HX5 HX5A
CONECT      OX5    2 C1J  CX5
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      C27    4 O2A  C28  C31  H38
CONECT      H1J    1 C1J
xxCONECT     HO1A    1 O1A
CONECT      H2J    1 C2J
CONECT     HO2J    1 O2J
CONECT      H3J    1 C3J
CONECT     HO3J    1 O3J
CONECT      H4J    1 C4J
CONECT      H5J    1 C5J
CONECT     H5JA    1 C5J
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H9M    1 C9M
CONECT     H9MA    1 C9M
CONECT     H9MB    1 C9M
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HX1    1 CX1
CONECT     HX1A    1 CX1
CONECT      HX2    1 CX2
CONECT     HOX2    1 OX2
CONECT      HX3    1 CX3
CONECT     HOX3    1 OX3
CONECT      HX4    1 CX4
CONECT     HOX4    1 OX4
CONECT      HX5    1 CX5
CONECT     HX5A    1 CX5
CONECT      C28    4 C27  C29  H39  H40
CONECT      C29    4 C28  C30  H41  H42
CONECT      C30    3 C29  O13  O14
CONECT      O13    1 C30
CONECT      O14    2 C30  H43
CONECT      C31    3 C27  O15  O16
CONECT      O15    1 C31
CONECT      O16    2 C31  H44
CONECT      H38    1 C27
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C29
CONECT      H42    1 C29
CONECT      H43    1 O14
CONECT      H44    1 O16
END   
HET    E4M             98
HETNAM     E4M 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a
HETNAM   2 E4M ,7-hexahydro-8H-imidazo[1,5-f]pteridin-10-ium-8-yl]phen
HETNAM   3 E4M yl}-1-deoxy-5-O-{5-O-[(S)-{[(1S)-1,3-dicarboxypropyl]ox
HETNAM   4 E4M y}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol
FORMUL      E4M    C31 H44 N6 O16 P1 1+

RESIDUE   E4N     29
CONECT      N      4 C11  C21  C31  C41
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 N    C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    E4N             29
HETNAM     E4N TETRAETHYLAMMONIUM ION
FORMUL      E4N    C8 H20 N1 1+

RESIDUE   E4P     21
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   P
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    E4P             21
HETNAM     E4P ERYTHOSE-4-PHOSPHATE
FORMUL      E4P    C4 H9 O7 P1

RESIDUE   E50     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N1   C5   H6
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C5   C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S19
CONECT      C16    3 C15  C17 CL21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C15  O20  O22  N23
CONECT      O20    1 S19
CONECT     CL21    1 C16
CONECT      O22    1 S19
CONECT      N23    3 S19 HN23 HN2A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    E50             37
HETNAM     E50 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}ben
HETNAM   2 E50 zenesulfonamide
FORMUL      E50    C14 H14 Cl1 N3 O3 S2

RESIDUE   E52     65
CONECT      C1     3 C2   C6   O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N22  H7   H7A  H7B
CONECT      C8     3 C9   C10  N21
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  N20
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  N22  O25
CONECT      C15    3 C16  N20  H15
CONECT      C16    3 C15  C17  F
CONECT      C17    3 C11  C16  H17
CONECT      C18    3 C12  N22  O24
CONECT      F      1 C16
CONECT      N20    3 C10  C15  RU
CONECT      N21    3 C4   C8   RU
CONECT      N22    3 C7   C14  C18
CONECT      O23    2 C1  HO23
CONECT      O24    1 C18
CONECT      O25    1 C14
CONECT      C27    2 RU   O28
CONECT      O28    1 C27
CONECT      C29    4 RU   C30  C33  H20
CONECT      C30    4 RU   C29  C31  C34
CONECT      C31    4 RU   C30  C32  H21
CONECT      C32    4 RU   C31  C33  H22
CONECT      C33    4 RU   C29  C32  H23
CONECT      C34    3 C30  N39  O40
CONECT      C35    4 C36  C37  C38  N39
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C35  O41  H37 H37A
CONECT      C38    4 C35  O42  H38 H38A
CONECT      N39    3 C34  C35 HN39
CONECT      O40    1 C34
CONECT      O41    2 C37 HO41
CONECT      O42    2 C38 HO42
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HO23    1 O23
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT     HO41    1 O41
CONECT     HO42    1 O42
CONECT      H20    1 C29
CONECT      H21    1 C31
CONECT      H22    1 C32
CONECT      H23    1 C33
END   
HET    E52             65
HETNAM     E52 Methylated Ruthenium Pyridocarbazole
FORMUL      E52    C29 H23 F1 N4 O7 Ru1

RESIDUE   E55    215
CONECT      CAB    4 CAT HAB1 HAB2 HAB3
CONECT      CAT    4 CAB  CAZ HAT1 HAT2
CONECT      CAZ    4 CAT  CBF HAZ1 HAZ2
CONECT      CBF    4 CAZ  CBJ HBF1 HBF2
CONECT      CBJ    4 CBF  CBM HBJ1 HBJ2
CONECT      CBM    4 CBJ  CBP HBM1 HBM2
CONECT      CBP    4 CBM  CBR HBP1 HBP2
CONECT      CBR    4 CBP  CBU HBR1 HBR2
CONECT      CBU    4 CBR  CBY HBU1 HBU2
CONECT      CBY    4 CBU  CCD HBY1 HBY2
CONECT      CCD    4 CBY  CCV HCD1 HCD2
CONECT      CCV    3 CCD  OAG  CCH
CONECT      OAG    1 CCV
CONECT      CCH    4 CCV  CCX HCH1 HCH2
CONECT      CCX    3 CCH  OAI  N2
CONECT      OAI    1 CCX
CONECT      N2     3 CCX  C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   CCB
CONECT      CCB    4 O3   CBX HCB1 HCB2
CONECT      CBX    4 CCB  CBT HBX1 HBX2
CONECT      CBT    4 CBX  CBQ HBT1 HBT2
CONECT      CBQ    4 CBT  CBN HBQ1 HBQ2
CONECT      CBN    4 CBQ  CBK HBN1 HBN2
CONECT      CBK    4 CBN  CBG HBK1 HBK2
CONECT      CBG    4 CBK  CBA HBG1 HBG2
CONECT      CBA    4 CBG  CAU HBA1 HBA2
CONECT      CAU    4 CBA  CAC HAU1 HAU2
CONECT      CAC    4 CAU HAC1 HAC2 HAC3
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   PDJ
CONECT      PDJ    4 O1   OAM  OAN  OAJ
CONECT      OAM    2 PDJ  HAM
CONECT      OAN    2 PDJ  HAN
CONECT      OAJ    1 PDJ
CONECT      O5     2 C1   C5
CONECT      C5     4 C4   O5   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   CDC
CONECT      CDC    4 O6   OCR  CDE  HDC
CONECT      OCR    2 CDC  CDB
CONECT      CDB    4 OCR  CCI  CDI  HDB
CONECT      CCI    4 CDB  OCM HCI1 HCI2
CONECT      OCM    2 CCI  CAE
CONECT      CAE    4 OCM HAE1 HAE2 HAE3
CONECT      CDI    4 CDB  OCU  CDH  HDI
CONECT      OCU    2 CDI  PDK
CONECT      PDK    4 OCU  OAO  OAP  OAK
CONECT      OAO    2 PDK  HAO
CONECT      OAP    2 PDK  HAP
CONECT      OAK    1 PDK
CONECT      CDH    4 CDI  OCP  CDE  HDH
CONECT      OCP    2 CDH  CCC
CONECT      CCC    4 OCP  CCG HCC1 HCC2
CONECT      CCG    4 CCC  CCY HCG1 HCG2
CONECT      CCY    4 CCG  OCN  CCF  HCY
CONECT      OCN    2 CCY  CAF
CONECT      CAF    4 OCN HAF1 HAF2 HAF3
CONECT      CCF    4 CCY  CCA HCF1 HCF2
CONECT      CCA    4 CCF  CBW HCA1 HCA2
CONECT      CBW    4 CCA  CBH HBW1 HBW2
CONECT      CBH    4 CBW  CBB HBH1 HBH2
CONECT      CBB    4 CBH  CAV HBB1 HBB2
CONECT      CAV    4 CBB  CAD HAV1 HAV2
CONECT      CAD    4 CAV HAD1 HAD2 HAD3
CONECT      CDE    4 CDC  CDH  NCK  HDE
CONECT      NCK    3 CDE  CCW  HCK
CONECT      CCW    3 NCK  OAH  CCE
CONECT      OAH    1 CCW
CONECT      CCE    4 CCW  CBZ HCE1 HCE2
CONECT      CBZ    4 CCE  CBV HBZ1 HBZ2
CONECT      CBV    4 CBZ  CBS HBV1 HBV2
CONECT      CBS    4 CBV  CBO HBS1 HBS2
CONECT      CBO    4 CBS  CBL HBO1 HBO2
CONECT      CBL    4 CBO  CBI HBL1 HBL2
CONECT      CBI    4 CBL  CBD HBI1 HBI2
CONECT      CBD    4 CBI  CAX HBD1 HBD2
CONECT      CAX    4 CBD  CAR HAX1 HAX2
CONECT      CAR    3 CAX  CAQ  HAR
CONECT      CAQ    3 CAR  CAW  HAQ
CONECT      CAW    4 CAQ  CBC HAW1 HAW2
CONECT      CBC    4 CAW  CBE HBC1 HBC2
CONECT      CBE    4 CBC  CAY HBE1 HBE2
CONECT      CAY    4 CBE  CAS HAY1 HAY2
CONECT      CAS    4 CAY  CAA HAS1 HAS2
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT      HCK    1 NCK
CONECT      HDE    1 CDE
CONECT      HDC    1 CDC
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
xxCONECT      HAM    1 OAM
xxCONECT      HAN    1 OAN
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H3     1 C3
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HDB    1 CDB
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HDI    1 CDI
xxCONECT      HAO    1 OAO
xxCONECT      HAP    1 OAP
CONECT      HDH    1 CDH
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT      HCY    1 CCY
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
END   
HET    E55            215
HETSYN     E55 E5564, ERITORAN
HETNAM     E55 3-O-DECYL-2-DEOXY-6-O-{2-DEOXY-3-O-[(3R)-3-METHOXYDECYL
HETNAM   2 E55 ]-6-O-METHYL-2-[(11Z)-OCTADEC-11-ENOYLAMINO]-4-O-PHOSPH
HETNAM   3 E55 ONO-BETA-D-GLUCOPYRANOSYL}-2-[(3-OXOTETRADECANOYL)AMINO
HETNAM   4 E55 ]-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE
FORMUL      E55    C66 H126 N2 O19 P2

RESIDUE   E57     57
CONECT      O1     1 C8
CONECT      C8     3 O1   N1   C9
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C22  C3   H1
CONECT      C22    4 C7   O3   H25  H24
CONECT      O3     2 C22  H26
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C1   H7
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      C9     3 C8   C12  N2
CONECT      C12    3 C9   C11  H10
CONECT      C11    3 C12  C10  C13
CONECT      C10    3 C11  N2   H9
CONECT      N2     3 C9   C10  H2
CONECT      C13    3 C11  C16  N3
CONECT      C16    3 C13  C17  C15
CONECT      C17    4 C16  H12  H14  H13
CONECT      C15    3 C16  N4   H11
CONECT      N4     2 C15  C14
CONECT      C14    3 N4   N3   N5
CONECT      N3     2 C13  C14
CONECT      N5     3 C14  C18  H15
CONECT      C18    4 N5   C21  C19  H3
CONECT      C21    4 C18  O2   H21  H22
CONECT      O2     2 C21  H23
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  H19  H20  H18
CONECT      H8     1 N1
CONECT      H1     1 C7
CONECT      H25    1 C22
CONECT      H24    1 C22
CONECT      H26    1 O3
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H10    1 C12
CONECT      H9     1 C10
CONECT      H2     1 N2
CONECT      H12    1 C17
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H11    1 C15
CONECT      H15    1 N5
CONECT      H3     1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 O2
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H18    1 C20
END   
HET    E57             57
HETNAM     E57 N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-{[(2S)-
HETNAM   2 E57 1-hydroxybutan-2-yl]amino}-5-methylpyrimidin-4-yl)-1H-p
HETNAM   3 E57 yrrole-2-carboxamide
FORMUL      E57    C22 H26 Cl1 N5 O3

RESIDUE   E59     35
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   O7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   S9
CONECT      O7     1 C2
CONECT      C8     4 C4   H8   H8A  H8B
CONECT      S9     2 C6   C10
CONECT      C10    4 S9   C11  H10 H10A
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19 HN22 HN2A
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    E59             35
HETNAM     E59 4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]
HETNAM   2 E59 acetyl}benzenesulfonamide
FORMUL      E59    C13 H13 N3 O4 S2

RESIDUE   E5G     40
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   O5   C4   H4
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   C2   H7
CONECT      O3     2 C3   H8
CONECT      C2     4 C3   O2   C1   H9
CONECT      O2     2 C2   H10
CONECT      C1     4 O5   C2   O1   H11
CONECT      O1     2 C1   C15
CONECT      C15    4 O1   C14  H12  H13
CONECT      C14    4 C15  C13  H14  H15
CONECT      C13    4 C14  C12  H16  H17
CONECT      C12    4 C13  C11  H18  H19
CONECT      C11    4 C12  O11  H20  H21
CONECT      O11    2 C11  H22
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C2
CONECT      H10    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 O11
END   
HET    E5G             40
HETNAM     E5G 5-hydroxypentyl alpha-D-glucopyranoside
FORMUL      E5G    C11 H22 O7

RESIDUE   E63     54
CONECT      O      1 C1
CONECT      C1     3 O    C3   N1
CONECT      C3     3 C1   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C23  N3
CONECT      C23    3 C6   C2   H21
CONECT      C2     3 C3   C23  N2
CONECT      N2     3 C2   N1   H3
CONECT      N1     3 C1   N2   H2
CONECT      N3     3 C6   C7   H6
CONECT      C7     3 N3   N9   N4
CONECT      N9     2 C7   C22
CONECT      C22    3 N9   C15  H20
CONECT      C15    3 C22  N8   C8
CONECT      N8     3 C15  C16  H14
CONECT      C16    3 N8   C21  C17
CONECT      C21    3 C16  C20  H19
CONECT      C20    3 C21  C19  H18
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C19  C17  H16
CONECT      C17    3 C16  C18  H15
CONECT      C8     3 C15  N4   N5
CONECT      N4     2 C7   C8
CONECT      N5     3 C8   C9   H7
CONECT      C9     3 N5   C11  N6
CONECT      C11    3 C9   C10  H8
CONECT      C10    3 C11  N7   C12
CONECT      N7     2 C10  N6
CONECT      N6     3 C9   N7   H1
CONECT      C12    4 C10  C14  C13  H9
CONECT      C14    4 C12  C13  H12  H13
CONECT      C13    4 C12  C14  H11  H10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H21    1 C23
CONECT      H3     1 N2
CONECT      H2     1 N1
CONECT      H6     1 N3
CONECT      H20    1 C22
CONECT      H14    1 N8
CONECT      H19    1 C21
CONECT      H18    1 C20
CONECT      H17    1 C19
CONECT      H16    1 C18
CONECT      H15    1 C17
CONECT      H7     1 N5
CONECT      H8     1 C11
CONECT      H1     1 N6
CONECT      H9     1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H11    1 C13
CONECT      H10    1 C13
END   
HET    E63             54
HETNAM     E63 6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenyla
HETNAM   2 E63 mino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one
FORMUL      E63    C23 H21 N9 O1

RESIDUE   E64     55
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   N1
CONECT      O4     1 C4
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C6   O5   N2
CONECT      O5     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N3  H151 H152
CONECT      N3     3 C15  C16  HN3
CONECT      C16    3 N3   N4   N5
CONECT      N4     3 C16 HN41 HN42
CONECT      N5     3 C16 HN51 HN52
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    E64             55
HETNAM     E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]
HETNAM   2 E64 -GUANIDINE
FORMUL      E64    C15 H30 N5 O5 1+

RESIDUE   E65     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C12
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C13
CONECT      O10    1 C9
CONECT      C11    4 C4   H11 H11A H11B
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19 HN22 HN2A
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    E65             37
HETNAM     E65 4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzene
HETNAM   2 E65 sulfonamide
FORMUL      E65    C14 H15 N3 O3 S2

RESIDUE   E67     87
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAU
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAC
CONECT      C6     3 N1   C5   NAN
CONECT      CAA    3 CAB  CAF  OAK
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    3 C5   CAB  HAC
CONECT      CAF    3 C4   CAA  HAF
CONECT      OAK    2 CAA  CBB
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  HAM HAMA HAMB
CONECT      NAN    3 C6   CAO HNAN
CONECT      CAO    4 NAN  CAP  CAT  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CBH
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAO  CAS  HAT HATA
CONECT      NAU    3 C2   CAV HNAU
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBA
CONECT      CAZ    4 NAY  HAZ HAZA HAZB
CONECT      CBA    4 NAY  HBA HBAA HBAB
CONECT      CBB    4 OAK  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  NBG  HBF HBFA
CONECT      NBG    3 CBF HNBG HNBA
CONECT      CBH    4 NAR  CBI  HBH HBHA
CONECT      CBI    3 CBH  CBJ  CBN
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    3 CBK  CBM  HBL
CONECT      CBM    3 CBL  CBN  HBM
CONECT      CBN    3 CBI  CBM  HBN
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
END   
HET    E67             87
HETNAM     E67 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~
HETNAM   2 E67 2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-d
HETNAM   3 E67 iamine
FORMUL      E67    C31 H47 N7 O2

RESIDUE   E6C     50
CONECT      O1     2 C3   HO1
CONECT      C2     4 C3   C16  H21  H22
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C19  H7
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  HN1
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C2   O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  HO8
CONECT      C19    4 C7   C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      HN1    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    E6C             50
HETNAM     E6C N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-2-METHYL-
HETNAM   2 E6C BUTANE
FORMUL      E6C    C15 H28 N2 O5

RESIDUE   E70     43
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      OAS    2 CAA  CAV
CONECT      CAV    3 OAS  CAL  CAM
CONECT      CAL    3 CAV  CAN  HAL
CONECT      CAN    3 CAL  CAW  HAN
CONECT      CAM    3 CAV  CAO  HAM
CONECT      CAO    3 CAM  CAW  HAO
CONECT      CAW    3 CAN  CAO  SAZ
CONECT      SAZ    4 CAW  OAB  OAC  NAR
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      NAR    3 SAZ  CAX HNAR
CONECT      CAX    3 NAR  CAG  CAY
CONECT      CAG    3 CAX  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  NAP  HAF
CONECT      NAP    2 CAF  CAY
CONECT      CAY    3 CAX  NAP  NAQ
CONECT      NAQ    3 CAY  CAU HNAQ
CONECT      CAU    3 NAQ  CAJ  CAK
CONECT      CAJ    3 CAU  CAH  HAJ
CONECT      CAH    3 CAJ  CAT  HAH
CONECT      CAT    3 CAH  OAD  CAI
CONECT      OAD    2 CAT HOAD
CONECT      CAI    3 CAT  CAK  HAI
CONECT      CAK    3 CAU  CAI  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HNAR    1 NAR
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAQ    1 NAQ
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    E70             43
HETNAM     E70 N-{2-[(4-hydroxyphenyl)amino]pyridin-3-yl}-4-methoxyben
HETNAM   2 E70 zenesulfonamide
FORMUL      E70    C18 H17 N3 O4 S1

RESIDUE   E71     40
CONECT      F2     1 C6
CONECT      C6     3 F2   C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C9   C8
CONECT      C9     3 C7   O    C10
CONECT      O      2 C9   N1
CONECT      N1     2 O    C8
CONECT      C8     3 C7   N1   H5
CONECT      C10    3 C9   C16  C11
CONECT      C16    3 C10  N3   H8
CONECT      N3     3 C16  C15  H1
CONECT      C15    3 N3   C11  N2
CONECT      C11    3 C10  C15  C12
CONECT      N2     2 C15  C14
CONECT      C14    3 N2   C13  H7
CONECT      C13    3 C14  C12  C17
CONECT      C12    3 C11  C13  H6
CONECT      C17    3 C13  C21  C18
CONECT      C21    3 C17  C20  H12
CONECT      C20    3 C21  N4   H11
CONECT      N4     2 C20  C19
CONECT      C19    3 N4   C18  H10
CONECT      C18    3 C17  C19  H9
CONECT      H4     1 C5
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H5     1 C8
CONECT      H8     1 C16
CONECT      H1     1 N3
CONECT      H7     1 C14
CONECT      H6     1 C12
CONECT      H12    1 C21
CONECT      H11    1 C20
CONECT      H10    1 C19
CONECT      H9     1 C18
END   
HET    E71             40
HETNAM     E71 3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4
HETNAM   2 E71 -yl)-1H-pyrrolo[2,3-b]pyridine
FORMUL      E71    C21 H12 F2 N4 O1

RESIDUE   E72     91
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAU
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAF
CONECT      C5     3 C4   C6   CAC
CONECT      C6     3 N1   C5   NAN
CONECT      CAA    3 CAB  CAF  OAK
CONECT      CAB    3 CAA  CAC  OAL
CONECT      CAC    3 C5   CAB  HAC
CONECT      CAF    3 C4   CAA  HAF
CONECT      OAK    2 CAA  CBB
CONECT      OAL    2 CAB  CAM
CONECT      CAM    4 OAL  HAM HAMA HAMB
CONECT      NAN    3 C6   CAO HNAN
CONECT      CAO    4 NAN  CAP  CAT  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CBH
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAO  CAS  HAT HATA
CONECT      NAU    3 C2   CAV HNAU
CONECT      CAV    4 NAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAX  CAZ  CBA
CONECT      CAZ    4 NAY  HAZ HAZA HAZB
CONECT      CBA    4 NAY  HBA HBAA HBAB
CONECT      CBB    4 OAK  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  NBG  HBF HBFA
CONECT      NBG    3 CBF HNBG HNBA
CONECT      CBH    4 NAR  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  NBM  HBL HBLA
CONECT      NBM    3 CBL HNBM HNBB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HNBG    1 NBG
CONECT     HNBA    1 NBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBM    1 NBM
CONECT     HNBB    1 NBM
END   
HET    E72             91
HETNAM     E72 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin
HETNAM   2 E72 -4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazol
HETNAM   3 E72 ine-2,4-diamine
FORMUL      E72    C29 H52 N8 O2

RESIDUE   E75     48
CONECT      O2     2 C10  H10
CONECT      C10    4 O2   C9   C11  H9
CONECT      C9     4 C10  C8   H8   H7
CONECT      C8     4 C9   C7   H6   H5
CONECT      C11    4 C10  C12  H12  H11
CONECT      C12    4 C11  C7   H14  H13
CONECT      C7     4 C8   C12  N4   H4
CONECT      N4     3 C7   C4   H3
CONECT      C4     3 N4   N2   N3
CONECT      N2     2 C4   C3
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   C6   H1
CONECT      C6     3 C5   C3   H2
CONECT      C3     3 N2   C6   C2
CONECT      C2     3 C3   C13  C1
CONECT      C13    3 C2   C14  O1
CONECT      C14    4 C13  H16  H15  H17
CONECT      O1     2 C13  N1
CONECT      C1     3 C2   N1   C15
CONECT      N1     2 O1   C1
CONECT      C15    3 C1   C20  C16
CONECT      C20    3 C15  C19  H22
CONECT      C19    3 C20  C18  H21
CONECT      C18    3 C19  C17  H20
CONECT      C17    3 C18  C16  H19
CONECT      C16    3 C15  C17  H18
CONECT      H10    1 O2
CONECT      H9     1 C10
CONECT      H8     1 C9
CONECT      H7     1 C9
CONECT      H6     1 C8
CONECT      H5     1 C8
CONECT      H12    1 C11
CONECT      H11    1 C11
CONECT      H14    1 C12
CONECT      H13    1 C12
CONECT      H4     1 C7
CONECT      H3     1 N4
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H16    1 C14
CONECT      H15    1 C14
CONECT      H17    1 C14
CONECT      H22    1 C20
CONECT      H21    1 C19
CONECT      H20    1 C18
CONECT      H19    1 C17
CONECT      H18    1 C16
END   
HET    E75             48
HETNAM     E75 trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidi
HETNAM   2 E75 n-2-yl]amino}cyclohexanol
FORMUL      E75    C20 H22 N4 O2

RESIDUE   E7B    123
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   H30 H30A H30B
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   O2   C7   H6
CONECT      O2     2 C6   C10
CONECT      C7     4 C6   C25  C8   H7
CONECT      C25    4 C7   H25 H25A H25B
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 O2   C9   O1   C11
CONECT      O1     2 C10  C14
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C28  C14  H13
CONECT      C28    4 C13  H28 H28A H28B
CONECT      C14    4 O1   C13  C15  H14
CONECT      C15    4 C14  C26  C16  H15
CONECT      C26    4 C15  H26 H26A H26B
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  O4   C19  H18
CONECT      O4     2 C18  HO4
CONECT      C19    4 C18  C27  C20  H19
CONECT      C27    4 C19  H27 H27A H27B
CONECT      C20    3 C19  O13  C21
CONECT      O13    1 C20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O5   C23  H22
CONECT      O5     2 C22  HO5
CONECT      C23    4 C22  O6   C24  H23
CONECT      O6     2 C23  C29
CONECT      C29    4 O6   H29 H29A H29B
CONECT      C24    4 C23  C31  O7   H24
CONECT      C31    4 C24  C33  C32  H31
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O7     2 C24  C1'
CONECT      C1'    3 O7   O12  C2'
CONECT      O12    1 C1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O11  C4'  H3'
CONECT      O11    2 C3' HO11
CONECT      C4'    3 C3'  C7'  C5'
CONECT      C7'    3 C4'  O14  O9
CONECT      O14    1 C7'
CONECT      O9     2 C7'  HO9
CONECT      C5'    3 C4'  C41  C6'
CONECT      C41    4 C5'  H41 H41A H41B
CONECT      C6'    3 C5'  O10  O8
CONECT      O10    1 C6'
CONECT      O8     2 C6'  HO8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO11    1 O11
CONECT      HO9    1 O9
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      HO8    1 O8
END   
HET    E7B            123
HETNAM     E7B (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,
HETNAM   2 E7B 9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-diox
HETNAM   3 E7B aspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl
HETNAM   4 E7B -1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopro
HETNAM   5 E7B pyl]-3-methylbut-2-enedioic acid
FORMUL      E7B    C41 H68 O14

RESIDUE   E86     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11 CL13
CONECT     CL13    1 C12
CONECT      N14    2 C5   C15
CONECT      C15    3 C2   N14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C20 HN18
CONECT      C20    3 N18  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C27  C29  H25
CONECT      C27    4 C25  O28  H27 H27A
CONECT      O28    2 C27 HO28
CONECT      C29    3 C25  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN18    1 N18
END   
HET    E86             54
HETNAM     E86 4-{2-[(2-chlorophenyl)amino]-5-methylpyrimidin-4-yl}-N-
HETNAM   2 E86 [(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
FORMUL      E86    C24 H22 Cl1 N5 O2

RESIDUE   E89     42
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   O24  N8
CONECT      O24    1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N25  N10
CONECT      N25    3 C9  H251 H252
CONECT      N10    2 C9   C4
CONECT      C4     3 C3   N10  C5
CONECT      C5     3 C4   C14  C6
CONECT      C14    4 C5   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  O22  C18
CONECT      O22    2 C19  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C6     3 C5   N13  C1
CONECT      N13    2 C6   C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    3 C12  C1   H11
CONECT      C1     3 C2   C6   N11
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H11    1 N11
END   
HET    E89             42
HETNAM     E89 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMI
HETNAM   2 E89 DAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      E89    C18 H17 N5 O2

RESIDUE   E8U     23
CONECT      OAC    2 CAM  HAC
CONECT      CAM    4 OAC  CAF  CAG  HAM
CONECT      CAF    4 CAM  CAK HAF1 HAF2
CONECT      CAK    4 CAF  CAI HAK1 HAK2
CONECT      CAI    3 CAK  OAD  OAA
CONECT      OAD    1 CAI
CONECT      OAA    2 CAI  HAA
CONECT      CAG    4 CAM  CAL HAG1 HAG2
CONECT      CAL    3 CAG  CAJ  O10
CONECT      CAJ    3 CAL  OAE  OAB
CONECT      OAE    1 CAJ
CONECT      OAB    2 CAJ  HAB
CONECT      O10    1 CAL
CONECT      HAC    1 OAC
CONECT      HAM    1 CAM
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAA    1 OAA
CONECT      HAB    1 OAB
END   
HET    E8U             23
HETNAM     E8U (4R)-4-oxidanyl-2-oxidanylidene-heptanedioic acid
FORMUL      E8U    C7 H10 O6

RESIDUE   E90     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   C9   H8   H8A
CONECT      C9     3 C8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      S17    4 C14  O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 S17 HN20 HN2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
END   
HET    E90             31
HETNAM     E90 4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
FORMUL      E90    C12 H11 N3 O3 S2

RESIDUE   E94     64
CONECT      N3     1 C18
CONECT      C18    2 N3   C17
CONECT      C17    3 C18  C7   C9
CONECT      C7     3 C17  C3   C8
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      C9     3 C17  N1   S
CONECT      N1     3 C9   C10  H6
CONECT      C10    4 N1   C11  H7   H8
CONECT      C11    4 C10  N2   H9   H10
CONECT      N2     3 C11  C16  C12
CONECT      C16    4 N2   C15  H20  H19
CONECT      C15    4 C16  C14  H18  H17
CONECT      C14    4 C15  C13  H15  H16
CONECT      C13    4 C14  C12  H14  H13
CONECT      C12    4 N2   C13  H12  H11
CONECT      S      2 C9   C8
CONECT      C8     3 C7   S    C19
CONECT      C19    3 C8   C22  N4
CONECT      C22    3 C19  C21  H22
CONECT      C21    3 C22  N5   H21
CONECT      N5     2 C21  C20
CONECT      C20    3 N5   N4   N6
CONECT      N4     2 C19  C20
CONECT      N6     3 C20  C23  H23
CONECT      C23    3 N6   C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  O    C24
CONECT      O      2 C25  H25
CONECT      C24    3 C23  C25  H24
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 N1
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H20    1 C16
CONECT      H19    1 C16
CONECT      H18    1 C15
CONECT      H17    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H14    1 C13
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C12
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H23    1 N6
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 O
CONECT      H24    1 C24
END   
HET    E94             64
HETNAM     E94 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimid
HETNAM   2 E94 in-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-
HETNAM   3 E94 carbonitrile
FORMUL      E94    C28 H27 Cl1 N6 O1 S1

RESIDUE   E96     50
CONECT      OA     2 C1A  HOA
CONECT      C1A    3 OA   C2A  C4A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C6A  H3A
CONECT      C4A    3 C1A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C3A  C5A  C1B
CONECT      C1B    3 C6A  N2B  N3B
CONECT      N2B    3 C1B  C5B  H2B
CONECT      N3B    2 C1B  C4B
CONECT      C4B    3 N3B  C5B  C7B
CONECT      C5B    3 N2B  C4B  C6B
CONECT      C6B    3 C5B  C9B  H6B
CONECT      C7B    3 C4B  C8B  H7B
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9B    3 C6B  C8B  C9C
CONECT      C9C    3 C9B  C8C  C6C
CONECT      C8C    3 C9C  C7C  H8C
CONECT      C7C    3 C8C  C4C  H7C
CONECT      C6C    3 C9C  C5C  H6C
CONECT      C5C    3 C6C  C4C  N2C
CONECT      C4C    3 C7C  C5C  N3C
CONECT      N3C    2 C4C  C1C
CONECT      N2C    3 C5C  C1C  H2C
CONECT      C1C    3 N3C  N2C  C6D
CONECT      C6D    3 C1C  C5D  C3D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C1D  H4D
CONECT      C3D    3 C6D  C2D  H3D
CONECT      C2D    3 C3D  C1D  H2D
CONECT      C1D    3 C4D  C2D  OD
CONECT      OD     2 C1D  HOD
CONECT      HOA    1 OA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H2B    1 N2B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H8C    1 C8C
CONECT      H7C    1 C7C
CONECT      H6C    1 C6C
CONECT      H2C    1 N2C
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      HOD    1 OD
END   
HET    E96             50
HETNAM     E96 4-{[4-HYDROXY-PHENYL]-1H-BENZIMIDAZOLE-5-YL}-BENZIMIDAZ
HETNAM   2 E96 OLE-2-YL-[4-HYDROXY-BENZENE]
FORMUL      E96    C26 H18 N4 O2

RESIDUE   E97     84
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   N16
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   N18
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  N13
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  N15
CONECT      N13    3 C10  C14  H13
CONECT      C14    3 N13  N15  C19
CONECT      N15    2 C12  C14
CONECT      N16    2 C2   C17
CONECT      C17    3 N16  N18  C25
CONECT      N18    3 C6   C17  H18
CONECT      C19    3 C14  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  O36
CONECT      C23    3 C19  C24  H23
CONECT      C24    3 C22  C23  H24
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N35 H341 H342
CONECT      N35    3 C34  C43  C44
CONECT      O36    2 C22  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N40 H391 H392
CONECT      N40    3 C39  C41  C42
CONECT      C41    4 N40 H411 H412 H413
CONECT      C42    4 N40 H421 H422 H423
CONECT      C43    4 N35 H431 H432 H433
CONECT      C44    4 N35 H441 H442 H443
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    E97             84
HETNAM     E97 [3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[
HETNAM   2 E97 5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-
HETNAM   3 E97 AMINE
FORMUL      E97    C36 H40 N6 O2

RESIDUE   E9P     30
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   CAA H141 H142
CONECT      CAA    4 C14 HAA1 HAA2 HAA3
CONECT      O16    2 C2   H16
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H16    1 O16
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    E9P             30
HETNAM     E9P 5-ETHYL-2-PHENOXYPHENOL
FORMUL      E9P    C14 H14 O2

RESIDUE   E9Z     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAO
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 N1   C5   H6
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAC    3 CAE  CAS  HAC
CONECT      CAD    3 CAF  CAS  HAD
CONECT      CAE    3 CAC  CAT  HAE
CONECT      CAF    3 CAD  CAT  HAF
CONECT      CAH    4 CAI  OAP  HAH HAHA
CONECT      CAI    4 CAH  OAQ  HAI HAIA
CONECT      CAJ    4 CAK  CAW  HAJ HAJA
CONECT      CAK    4 CAJ  CAW  HAK HAKA
CONECT      NAN    3 C2   CAS HNAN
CONECT      NAO    3 C4   CAW HNAO
CONECT      OAP    2 CAA  CAH
CONECT      OAQ    2 CAI  CAT
CONECT      CAS    3 CAC  CAD  NAN
CONECT      CAT    3 CAE  CAF  OAQ
CONECT      CAW    4 CAJ  CAK  NAO  HAW
CONECT      CL5    1 C5
CONECT      H6     1 C6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
CONECT      HAW    1 CAW
END   
HET    E9Z             42
HETNAM     E9Z 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phen
HETNAM   2 E9Z yl]pyrimidine-2,4-diamine
FORMUL      E9Z    C16 H19 Cl1 N4 O2

RESIDUE   EA1     17
CONECT      N7     2 C8   C5
CONECT      C8     3 N7   N9   H8
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      N9     3 C8   C4   HN9
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C11
CONECT      C11    3 N6   C10  H11
CONECT      N1     3 C6   C10  C2
CONECT      C10    3 C11  N1   H10
CONECT      C2     3 N3   N1   H2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H2     1 C2
END   
HET    EA1             17
HETSYN     EA1 1,N6-ETHENOADENINE
HETNAM     EA1 3H-IMIDAZO[2,1-I]PURINE
FORMUL      EA1    C7 H5 N5

RESIDUE   EA2     21
CONECT      O1P    2 P1   H1P
CONECT      O2P    1 P1
CONECT      P1     4 O1P  O2P  O4P  O3P
CONECT      O4P    2 P1   P2
CONECT      O5P    2 P2   H5P
CONECT      O6P    1 P2
CONECT      P2     4 O4P  O5P  O6P  O7P
CONECT      O7P    2 P2   C1
CONECT      C1     4 O7P  C2   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2  HN31 HN32
CONECT      O3P    2 P1   H3P
xxCONECT      H1P    1 O1P
xxCONECT      H5P    1 O5P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
xxCONECT      H3P    1 O3P
END   
HET    EA2             21
HETNAM     EA2 AMINOETHANOLPYROPHOSPHATE
FORMUL      EA2    C2 H9 N1 O7 P2

RESIDUE   EA4     35
CONECT      C      3 O    CA   OAN
CONECT      N      3 CA   CAO  HN
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 CAI HAAA HAAB HAAC
CONECT      NAB    3 CAQ HNAB HNAA
CONECT      OAC    1 CAO
CONECT      CAE    3 CAG  CAQ  HAE
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    4 CAA  OAN  HAI HAIA
CONECT      CAK    4 NAM  CAR  HAK HAKA
CONECT      NAM    3 CAK  CAO HNAM
CONECT      OAN    2 C    CAI
CONECT      CAO    3 N    OAC  NAM
CONECT      CAQ    3 NAB  CAE  CAF
CONECT      CAR    3 CAG  CAH  CAK
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAM    1 NAM
END   
HET    EA4             35
HETNAM     EA4 ethyl N-[(4-aminobenzyl)carbamoyl]glycinate
FORMUL      EA4    C12 H17 N3 O3

RESIDUE   EA5     46
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  C   HN4A
CONECT      N4     3 CA  HN41 HN42
CONECT      CA     4 N4   C    CB   HA
CONECT      C      4 N4A  CA   H1   H2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    EA5             46
HETNAM     EA5 (4S)-4-AMINO-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M
HETNAM   2 EA5 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      EA5    C13 H22 N3 O7 P1

RESIDUE   EAA     31
CONECT      C1     3 O2   C2   C6
CONECT      O2     2 C1   C12
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   CL2  C4
CONECT      CL2    1 C3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C8  H111 H112
CONECT      C12    4 O2   C13 H121 H122
CONECT      C13    3 C12  O    OXT
CONECT      O      1 C13
CONECT      OXT    2 C13  HXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 OXT
END   
HET    EAA             31
HETNAM     EAA ETHACRYNIC ACID
FORMUL      EAA    C13 H12 Cl2 O4

RESIDUE   EAB     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     3 CA   CG2  CG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD2  CD1  HE
CONECT      CD1    3 CE   CG1  NG
CONECT      CG1    3 CB   CD1  HG1
CONECT      NG     2 CD1  NI
CONECT      NI     2 NG   CI
CONECT      CI     3 NI   CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  CM
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      CM     4 CK1  C    HM3  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HG2    1 CG2
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HG1    1 CG1
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HJ1    1 CJ1
CONECT      HM3    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    EAB             35
HETNAM     EAB (3-{(E)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A
HETNAM   2 EAB CID
FORMUL      EAB    C15 H15 N3 O2

RESIDUE   EAC     19
CONECT      C4     4 C9   H1   H2   H3
CONECT      C9     4 C4   O5   H4   H5
CONECT      O5     2 C9   C10
CONECT      C10    3 O5   O6   C15
CONECT      O6     1 C10
CONECT      C13    4 C14  H6   H7   H8
CONECT      C14    3 C13  O8   C15
CONECT      O8     1 C14
CONECT      C15    4 C10  C14  H9   H10
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C15
CONECT      H10    1 C15
END   
HET    EAC             19
HETNAM     EAC ethyl 3-oxobutanoate
FORMUL      EAC    C6 H10 O3

RESIDUE   EAD     90
CONECT      P1     4 O1   O2   O3   O7
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   O4   C3   H2
CONECT      O4     2 C2   C5
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 O4   C4   N1   H5
CONECT      N1     3 C5   C6   C10
CONECT      C6     3 N1   N2   H6
CONECT      N2     2 C6   C7
CONECT      C7     3 N2   C8   C10
CONECT      C8     3 C7   N3   N4
CONECT      N3     3 C8  HN31 HN32
CONECT      N4     2 C8   C9
CONECT      C9     3 N4   N5   H9
CONECT      N5     2 C9   C10
CONECT      C10    3 N1   C7   N5
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     1 P2
CONECT      O9     2 P2   HO9
CONECT      O10    2 P2   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O11  C13  H12
CONECT      O11    2 C12  C15
CONECT      C13    4 C12  O12  C14  H1
CONECT      O12    2 C13  H7
CONECT      C14    4 C13  O13  C15  H14
CONECT      O13    2 C14  H13
CONECT      C15    4 O11  C14  N6   H15
CONECT      N6     3 C15  C16  C21
CONECT      C16    3 N6   C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  O14  N7
CONECT      O14    1 C18
CONECT      N7     3 C18 HN71 HN72
CONECT      C19    4 C17  C20  C22  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N6   C20  H21
CONECT      C22    3 C19  O15  C25
CONECT      O15    1 C22
CONECT      N8     2 C23  C27
CONECT      C23    3 N8   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C22  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N8   C26  C28
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H9     1 C9
xxCONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT      H7     1 O12
CONECT      H14    1 C14
CONECT      H13    1 O13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    EAD             90
HETSYN     EAD 2-ETHYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLEO
HETSYN   2 EAD TIDE
HETNAM     EAD {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISON
HETNAM   2 EAD ICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURA
HETNAM   3 EAD N-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-
HETNAM   4 EAD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIP
HETNAM   5 EAD HOSPHATE
FORMUL      EAD    C29 H36 N8 O15 P2

RESIDUE   EAG     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C9
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      C9     4 O1   C10  H9   H9A
CONECT      C10    4 C9   N10  H10 H10A
CONECT      N10    3 C10 HN10 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
END   
HET    EAG             38
HETSYN     EAG 2-AMINOETHYL N-ACETYL-D-GLUCOSAMINE
HETNAM     EAG 2-aminoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyrano
HETNAM   2 EAG side
FORMUL      EAG    C10 H20 N2 O6

RESIDUE   EAH     55
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   O3   C6   H5
CONECT      O3     2 C5   HO3
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    EAH             55
HETNAM     EAH (5S,7E,9E,11Z,14Z)-5-hydroxyicosa-7,9,11,14-tetraenoic 
HETNAM   2 EAH acid
FORMUL      EAH    C20 H32 O3

RESIDUE   EAL     49
CONECT      O4     2 C9   H4
CONECT      O5     1 C9
CONECT      N2     3 C5   C8   C1
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 N2   C7  H8C1 H8C2
CONECT      C9     3 O4   O5   C5
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      O1     1 C1
CONECT      C1     3 N2   O1   C2
CONECT      C2     4 C1   C10  HA   N1
CONECT      C10    4 C2  H101 H102 H103
CONECT      HA     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      N1     3 C2   C4   H1
CONECT      C3     3 C4   O2   O3
CONECT      C4     4 N1   C3   C14  HB
CONECT      O2     2 C3   H2
CONECT      O3     1 C3
CONECT      C14    4 C4   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H1     1 N1
CONECT      H2     1 O2
CONECT      HB     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    EAL             49
HETSYN     EAL ENALAPRILAT INHIBITOR
HETNAM     EAL 1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANO
HETNAM   2 EAL YL)-L-PROLINE
FORMUL      EAL    C18 H24 N2 O5

RESIDUE   EAM     52
CONECT      CL     1 C10
CONECT      C10    3 CL   C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C6
CONECT      C6     3 C7   N2   C13
CONECT      N2     2 C6   C5
CONECT      C13    3 C6   C19  C14
CONECT      C19    3 C13  C18  N3
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C15  H17
CONECT      C15    3 C17  O2   C14
CONECT      O2     2 C15  C16
CONECT      C16    4 O2   H16 H16A H16B
CONECT      C14    3 C13  C15  H14
CONECT      N3     3 C19  C22  C20
CONECT      C22    3 N3   N5   C5
CONECT      N5     2 C22  N4
CONECT      N4     2 N5   C20
CONECT      C20    3 N3   N4   C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C5     4 N2   C22  C4   H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     3 C4   O1   N1
CONECT      O1     1 C3
CONECT      N1     3 C3   C2   HN1
CONECT      C2     4 N1   C1   H2   H2A
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    EAM             52
HETNAM     EAM 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4
HETNAM   2 EAM ]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetami
HETNAM   3 EAM de
FORMUL      EAM    C22 H22 Cl1 N5 O2

RESIDUE   EAP     14
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      O4     2 P    C1
CONECT      P      4 O1   O2   O3   O4
CONECT      C1     3 O4   C2   H11
CONECT      C2     3 C1   N3   H21
CONECT      N3     3 C2  HN31 HN32
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EAP             14
HETNAM     EAP 2-AMINO-VINYL-PHOSPHATE
FORMUL      EAP    C2 H6 N1 O4 P1

RESIDUE   EAT     32
CONECT      OAD    2 CAG  H1
CONECT      CAG    4 OAD  CAA  CAE  H2
CONECT      CAA    4 CAG  OAC  CAF  H3
CONECT      OAC    2 CAA  H4
CONECT      CAF    4 CAA  CAB  NAH  H5
CONECT      CAB    4 CAF  H6   H7   H8
CONECT      NAH    3 CAF  CAE  H9
CONECT      CAE    4 CAG  NAH  CAP  H11
CONECT      CAP    3 CAE  NAQ  NAO
CONECT      NAQ    3 CAP  CAM  H12
CONECT      CAM    3 NAQ  CAN  CAL
CONECT      CAN    3 CAM  CAI  H13
CONECT      CAI    3 CAN  CAJ  H14
CONECT      CAJ    3 CAI  CAK  H15
CONECT      CAK    3 CAJ  CAL  H16
CONECT      CAL    3 CAM  CAK  NAO
CONECT      NAO    2 CAP  CAL
CONECT      H1     1 OAD
CONECT      H2     1 CAG
CONECT      H3     1 CAA
CONECT      H4     1 OAC
CONECT      H5     1 CAF
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 NAH
CONECT      H11    1 CAE
CONECT      H12    1 NAQ
CONECT      H13    1 CAN
CONECT      H14    1 CAI
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
END   
HET    EAT             32
HETNAM     EAT (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolid
HETNAM   2 EAT ine-3,4-diol
FORMUL      EAT    C12 H15 N3 O2

RESIDUE   EB1     79
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C27  H25
CONECT      C27    4 C25  C26  C28  O3
CONECT      O1     2 C1   HO1
CONECT      C26    4 C27  C31 H261 H262
CONECT      C28    4 C27  C30 H281 H282
CONECT      O3     2 C27  HO3
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    4 C26 H311 H312 H313
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HO1    1 O1
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HO3    1 O3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    EB1             79
HETSYN     EB1 5-{2-[1-(6-ETHYL-6-HYDROXY-1-METHYL-OCTA-2,4-DIENYL)-7A
HETSYN   2 EB1 -METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYL
HETSYN   3 EB1 ENE-CYCLOHEXANE-1,3-DIOL; 22-24-DIENE-24A,26A,27A,TRIHO
HETSYN   4 EB1 MO-1ALPHA,25-DIHYDROXYVITAMIN D3
HETNAM     EB1 SEOCALCITOL
FORMUL      EB1    C30 H46 O3

RESIDUE   EB4     75
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N1     3 C19  C22  HN1
CONECT      C5     3 O5   C2   C8
CONECT      C4     3 O4   C1   C7
CONECT      C1     3 C4   C16  O1
CONECT      C2     3 C5   O2   C17
CONECT      C6     3 O6   C9   C3
CONECT      C8     3 C5   C11  H8
CONECT      N2     3 C23  C20  HN2
CONECT      C9     3 C6   C12  H9
CONECT      C10    3 C7   C13  H10
CONECT      O3     2 C3   HO3
CONECT      N3     3 C24  C21  HN3
CONECT      C16    3 C1   C13  C19
CONECT      C7     3 C4   C10  H7
CONECT      C3     3 C6   O3   C18
CONECT      C11    3 C8   C14  H11
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      C12    3 C9   C15  H12
CONECT      C15    3 C12  C18  H15
CONECT      C14    3 C11  C17  H14
CONECT      C13    3 C10  C16  H13
CONECT      O7     1 C19
CONECT      C19    3 N1   C16  O7
CONECT      C22    4 N1   C25  C28  H22
CONECT      C25    3 C22  O10  O15
CONECT      O10    1 C25
CONECT      O15    2 C25  C30
CONECT      C30    4 O15  C24  H30 H30A
CONECT      C24    4 N3   C30  C27  H24
CONECT      C21    3 N3   C18  O9
CONECT      C18    3 C3   C15  C21
CONECT      O9     1 C21
CONECT      C27    3 C24  O12  O14
CONECT      O12    1 C27
CONECT      C28    4 C22  O13  H28 H28A
CONECT      O13    2 C28  C26
CONECT      C26    3 O13  O11  C23
CONECT      O11    1 C26
CONECT      C23    4 N2   C26  C29  H23
CONECT      C29    4 C23  O14  H29 H29A
CONECT      O14    2 C27  C29
CONECT      C20    3 N2   O8   C17
CONECT      O8     1 C20
CONECT      C17    3 C2   C14  C20
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    EB4             75
HETSYN     EB4 Enterobactin
HETNAM     EB4 N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclodo
HETNAM   2 EB4 decane-3,7,11-triyl]tris(2,3-dihydroxybenzamide)
FORMUL      EB4    C30 H27 N3 O15

RESIDUE   EBC     22
CONECT      O10    1 C2
CONECT      C2     3 O10  C1   N3
CONECT      C1     4 C2   H1   I2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     4 N3   C5   H5   H6
CONECT      C5     4 C4   N6   H7   H8
CONECT      N6     3 C5   C7   H9
CONECT      C7     3 N6   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   H10  I    H12
CONECT      H1     1 C1
CONECT      I2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 N6
CONECT      H10    1 C8
CONECT      I      1 C8
CONECT      H12    1 C8
END   
HET    EBC             22
HETNAM     EBC N,N'-ethane-1,2-diylbis(2-iodoacetamide)
FORMUL      EBC    C6 H10 I2 N2 O2

RESIDUE   EBD     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAI
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C4   C6   CAX
CONECT      C6     3 N1   C5   H6
CONECT      NAG    3 C4   CAH HNAG
CONECT      CAH    3 NAG  NAP  CAS
CONECT      NAI    3 C2   CAJ HNAI
CONECT      CAJ    3 NAI  CAK  CAO
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAV
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAJ  CAN  HAO
CONECT      NAP    2 CAH  NAQ
CONECT      NAQ    3 NAP  CAR HNAQ
CONECT      CAR    3 NAQ  CAS  CAT
CONECT      CAS    3 CAH  CAR  HAS
CONECT      CAT    4 CAR  CAU  CAW  HAT
CONECT      CAU    4 CAT  CAW  HAU HAUA
CONECT      CAV    4 CAM  CAY  HAV HAVA
CONECT      CAW    4 CAT  CAU  HAW HAWA
CONECT      CAX    4 C5   HAX HAXA HAXB
CONECT      CAY    2 CAV  NAZ
CONECT      NAZ    1 CAY
CONECT      H6     1 C6
CONECT     HNAG    1 NAG
CONECT     HNAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAQ    1 NAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
END   
HET    EBD             45
HETNAM     EBD [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylp
HETNAM   2 EBD yrimidin-2-yl}amino)phenyl]acetonitrile
FORMUL      EBD    C19 H19 N7

RESIDUE   EBG     35
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O9  H101 H102
CONECT      O9     2 C9   C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    EBG             35
HETSYN     EBG 3,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EBG 2-HYDROXYMETHYL-6-(2-OXIRANYL-ETHOXY)-TETRAHYDRO-PYRAN-
HETNAM   2 EBG 3,4,5-TRIOL
FORMUL      EBG    C10 H18 O7

RESIDUE   EBH     12
CONECT      C02    4 C03  H1   H2   H3
CONECT      C03    4 C02  O04  C05  H4
CONECT      O04    2 C03  H5
CONECT      C05    4 C03  BR6  H6   H7
CONECT      BR6    1 C05
CONECT      H1     1 C02
CONECT      H2     1 C02
CONECT      H3     1 C02
CONECT      H4     1 C03
CONECT      H5     1 O04
CONECT      H6     1 C05
CONECT      H7     1 C05
END   
HET    EBH             12
HETNAM     EBH (2S)-1-bromopropan-2-ol
FORMUL      EBH    C3 H7 Br1 O1

RESIDUE   EBI     58
CONECT      N1     3 C2   N5   HN1
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 N1   C4
CONECT      N6     3 C2   C15  HN6
CONECT      C7     4 C4   C8   C9   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C7   C8   H9   H9A
CONECT      C10    3 C11  N14  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C15
CONECT      N14    3 C10  C13  N17
CONECT      C15    3 N6   C13  N16
CONECT      N16    2 C15  C18
CONECT      N17    2 N14  C18
CONECT      C18    3 N16  N17  N23
CONECT      C19    4 C20  N23  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  N23  C24  C27
CONECT      N23    3 C18  C19  C22
CONECT      C24    3 C22  N25  O26
CONECT      N25    3 C24  C28 HN25
CONECT      O26    1 C24
CONECT      C27    4 C22  H27 H27A H27B
CONECT      C28    3 N25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  N32  F34
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H33
CONECT      F34    1 C31
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      HN1    1 N1
END   
HET    EBI             58
HETSYN     EBI BMS-754807
HETNAM     EBI 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-
HETNAM   2 EBI f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methy
HETNAM   3 EBI l-L-prolinamide
FORMUL      EBI    C23 H24 F1 N9 O1

RESIDUE   EBM     25
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     4 N    C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EBM             25
HETNAM     EBM 2-iodo-N-(1-methylethyl)benzamide
FORMUL      EBM    C10 H12 I1 N1 O1

RESIDUE   EBN     87
CONECT      CBE    3 OBF  CBG  NBD
CONECT      OBF    1 CBE
CONECT      CBG    4 CBE  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  CBO
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CLL  CBM
CONECT      CLL    1 CBK
CONECT      CBM    3 CBK  CLN  CBO
CONECT      CLN    1 CBM
CONECT      CBO    3 CBH  CBM  HBO
CONECT      NBD    3 CBE  CAX HNBD
CONECT      CAX    4 NBD  CAV  CAY  HAX
CONECT      CAV    3 CAX  OAW  N
CONECT      OAW    1 CAV
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB HBAA HBAB
CONECT      CBB    4 CBA  NBC  HBB HBBA
CONECT      NBC    3 CBB HNBC HNBA
CONECT      N      3 CAV  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   HNZ HNZA
CONECT      CAA    4 CAB  CAJ  HAA HAAA
CONECT      CAB    4 CAA  NAC  CAG  HAB
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  NAE  NAF
CONECT      NAE    3 CAD HNAE HNAA
CONECT      NAF    2 CAD HNAF
CONECT      CAG    4 CAB  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  CAK  HAI
CONECT      CAJ    4 CAA  CAI  HAJ HAJA
CONECT      CAK    4 CAI  NAL  HAK HAKA
CONECT      NAL    3 C    CAK HNAL
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBO    1 CBO
CONECT     HNBD    1 NBD
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HNBC    1 NBC
CONECT     HNBA    1 NBC
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT     HNAF    1 NAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
END   
HET    EBN             87
HETSYN     EBN 3,4-dichlorophenylacetyl-Lys-Lys-GCMA
HETNAM     EBN (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclo
HETNAM   2 EBN hexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorop
HETNAM   3 EBN henyl)acetamido)hexanamide
FORMUL      EBN    C28 H46 Cl2 N8 O3

RESIDUE   EBP     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   P    H71  H72
CONECT      C8     4 C4   H81  H82  H83
CONECT      C9     4 C10  O1   H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C12  O2  H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      P      4 C7   O1   O2   O3
CONECT      O1     2 C9   P
CONECT      O2     2 C11  P
CONECT      O3     1 P
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    EBP             35
HETNAM     EBP DIETHYL 4-METHYLBENZYLPHOSPHONATE
FORMUL      EBP    C12 H19 O3 P1

RESIDUE   EBQ     35
CONECT      O17    2 C9   C16
CONECT      C9     4 O17  C16  C8   H9
CONECT      C16    4 O17  C9  H161 H162
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   O1   H7A  H7B
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H9     1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    EBQ             35
HETSYN     EBQ 3R,4-EPOXYBUTYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EBQ 2-[(2R)-OXIRAN-2-YL]ETHYL ALPHA-D-GLUCOPYRANOSIDE
FORMUL      EBQ    C10 H18 O7

RESIDUE   EBS     50
CONECT      C1     3 C2   C3   S9
CONECT      C2     3 C1   C4   N7
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   S26
CONECT      C6     3 C4   C5   H6
CONECT      N7     3 C2   C8   C24
CONECT      C8     3 N7   S9   N20
CONECT      S9     2 C1   C8
CONECT      C10    3 C11  C12  S18
CONECT      C11    3 C10  C13  N16
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  S23
CONECT      C15    3 C13  C14  H15
CONECT      N16    3 C11  C17  C21
CONECT      C17    3 N16  S18  N19
CONECT      S18    2 C10  C17
CONECT      N19    2 C17  N20
CONECT      N20    2 C8   N19
CONECT      C21    4 N16  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      S23    4 C14  O39  O48  O49
CONECT      C24    4 N7   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      S26    4 C5   O45  O46  O47
CONECT      O39    2 S23  H39
CONECT      O45    1 S26
CONECT      O46    1 S26
CONECT      O47    2 S26  H47
CONECT      O48    1 S23
CONECT      O49    1 S23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H39    1 O39
CONECT      H47    1 O47
END   
HET    EBS             50
HETNAM     EBS 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3
HETNAM   2 EBS H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
FORMUL      EBS    C18 H18 N4 O6 S4

RESIDUE   EBT     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAM  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      OAA    2 CAK HOAA
CONECT      OAB    1 CAM
CONECT      NAF    3 CAJ HNAF HNAA
CONECT      CAJ    4 NAF  CAK  CAL  HAJ
CONECT      CAK    4 OAA  CAJ  CAM  HAK
CONECT      CAL    4 CAJ  CAP  HAL HALA
CONECT      CAM    3 N    OAB  CAK
CONECT      CAP    3 CAL  CAR  CAS
CONECT      CAR    3 CAP  CAT  HAR
CONECT      CAS    3 CAP  CAU  HAS
CONECT      CAT    3 CAR  CAV  HAT
CONECT      CAU    3 CAS  CAV  HAU
CONECT      CAV    3 CAT  CAU  HAV
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT     HOAA    1 OAA
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT     HOXT    1 OXT
END   
HET    EBT             46
HETSYN     EBT Epibestatin
HETNAM     EBT N-[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucin
HETNAM   2 EBT e
FORMUL      EBT    C16 H24 N2 O4

RESIDUE   EBW     68
CONECT      C1     3 C2   C5   O1
CONECT      C2     4 C1   C6   H22  H21
CONECT      C5     4 C1   C13  H52  H51
CONECT      C6     4 C2   C7   H62  H61
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      N1     4 C17  C20  C21  C22
CONECT      N2     4 C10  C24  C25  C26
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C5   C14 H132 H131
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N1  H203 H202 H201
CONECT      C21    4 N1  H213 H212 H211
CONECT      C22    4 N1   C23 H222 H221
CONECT      C23    3 C22  C29  H23
CONECT      C24    4 N2   C27 H242 H241
CONECT      C25    4 N2  H253 H252 H251
CONECT      C26    4 N2  H263 H262 H261
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27 H282 H281
CONECT      C29    3 C23 H292 H291
CONECT      O1     1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H213    1 C21
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H263    1 C26
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H27    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
END   
HET    EBW             68
HETNAM     EBW 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENT
HETNAM   2 EBW YL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
FORMUL      EBW    C27 H38 N2 O1 2+

RESIDUE   EC2     56
CONECT      O23    2 C21  H23
CONECT      C21    3 O23  O22  C28
CONECT      O22    1 C21
CONECT      C28    4 C21  C29  N27  H28
CONECT      C29    4 C28  C6   S30  H29
CONECT      C6     3 C29  C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      S30    2 C29  C22
CONECT      N27    3 C28  C26  C22
CONECT      C26    3 N27  O26  C25
CONECT      O26    1 C26
CONECT      C22    3 S30  N27  C23
CONECT      C23    3 C22  C18  C24
CONECT      C18    4 C23  C20  C19  H18
CONECT      C20    4 C18  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      C24    3 C23  C25  C17
CONECT      C25    3 C26  C24  H25
CONECT      C17    4 C24  C16 H171 H172
CONECT      C16    3 C17  C7   C15
CONECT      C7     3 C16  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C16  C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H23    1 O23
END   
HET    EC2             56
HETNAM     EC2 (2R,3R)-8-CYCLOPROPYL-7-(NAPHTHALEN-1-YLMETHYL)-5-OXO-2
HETNAM   2 EC2 -PHENYL-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-C
HETNAM   3 EC2 ARBOXYLIC ACID
FORMUL      EC2    C28 H23 N1 O3 S1

RESIDUE   EC5     59
CONECT      O26    1 C26
CONECT      C26    3 O26  N27  C25
CONECT      N27    3 C26  C28  C22
CONECT      C28    4 N27  C29  C21  H28
CONECT      C29    4 C28  C6  H291 H292
CONECT      C6     3 C29  C5   C1
CONECT      C5     3 C6   C4   HA
CONECT      C4     3 C5   C3   HC
CONECT      C3     3 C4   C2   HD
CONECT      C2     3 C3   C1   HE
CONECT      C1     3 C6   C2   HB
CONECT      C21    3 C28  O23  O22
CONECT      O23    2 C21  H23
CONECT      O22    1 C21
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  C17
CONECT      C23    3 C24  C18  C22
CONECT      C18    4 C23  C20  C19  H18
CONECT      C20    4 C18  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      C22    3 N27  C23  S30
CONECT      S30    2 C22  O56
CONECT      O56    2 S30  H56
CONECT      C17    4 C24  C16 H171 H172
CONECT      C16    3 C17  C7   C15
CONECT      C7     3 C16  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C16  C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HA     1 C5
CONECT      HB     1 C1
CONECT      HC     1 C4
CONECT      HD     1 C3
CONECT      HE     1 C2
CONECT      H23    1 O23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H56    1 O56
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H28    1 C28
END   
HET    EC5             59
HETNAM     EC5 (2R)-2-[5-CYCLOPROPYL-6-(HYDROXYSULFANYL)-4-(NAPHTHALEN
HETNAM   2 EC5 -1-YLMETHYL)-2-OXOPYRIDIN-1(2H)-YL]-3-PHENYLPROPANOIC A
HETNAM   3 EC5 CID
FORMUL      EC5    C28 H25 N1 O4 S1

RESIDUE   ECA     69
CONECT      O20    2 C17  H20
CONECT      C17    3 O20  C18  C16
CONECT      C18    3 C17  O19  C13
CONECT      O19    2 C18  H19
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C11
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C2  H9C1 H9C2
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   C5
CONECT      C8     4 C4   N21 H8C1 H8C2
CONECT      N21    3 C8   C22  H21
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O31  C29
CONECT      O31    2 C28  H31
CONECT      C29    3 C24  C28  O30
CONECT      O30    2 C29  H30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N32 H7C1 H7C2
CONECT      N32    3 C7   C33  H32
CONECT      C33    3 N32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  O42  C40
CONECT      O42    2 C39  H42
CONECT      C40    3 C35  C39  O41
CONECT      O41    2 C40  H41
CONECT      H20    1 O20
CONECT      H19    1 O19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H10    1 N10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H21    1 N21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H30    1 O30
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H32    1 N32
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H42    1 O42
CONECT      H41    1 O41
END   
HET    ECA             69
HETNAM     ECA N,N',N''-[BENZENE-1,3,5-TRIYLTRIS(METHYLENE)]TRIS(2,3-D
HETNAM   2 ECA IHYDROXYBENZAMIDE)
FORMUL      ECA    C30 H27 N3 O9

RESIDUE   ECC     21
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HNE2 HNEA
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HNE2    1 NE2
CONECT     HNEA    1 NE2
END   
HET    ECC             21
HETNAM     ECC (4S)-4-amino-5-hydroxypentanamide
FORMUL      ECC    C5 H12 N2 O2

RESIDUE   ECD     23
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C06  H04 H04A
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    4 C06  C08  N12  H07
CONECT      C08    4 C07  N09  H08 H08A
CONECT      N09    3 C08  C10 HN09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 HN11 HN1A
CONECT      N12    3 C07  C10 HN12
CONECT     HO01    1 O01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     H08A    1 C08
CONECT     HN09    1 N09
CONECT     HN12    1 N12
END   
HET    ECD             23
HETNAM     ECD (4R)-4-(2-carboxyethyl)imidazolidin-2-iminium
FORMUL      ECD    C6 H12 N3 O2 1+

RESIDUE   ECG     31
CONECT      C21    4 C24  C18 H211 H212
CONECT      C24    4 C21  C26  N12  H24
CONECT      C26    4 C24  C29 H261 H262
CONECT      C29    4 C26  O1   C8   H29
CONECT      O1     2 C29  HO1
CONECT      C18    4 C21  C10 H181 H182
CONECT      C10    4 C18  N12  C8   H10
CONECT      N12    3 C24  C10  C14
CONECT      C8     4 C29  C10  C6   H8
CONECT      C6     3 C8   O5   O7
CONECT      O5     2 C6   C1
CONECT      C1     4 O5   H11  H12  H13
CONECT      O7     1 C6
CONECT      C14    4 N12 H141 H142 H143
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    ECG             31
HETSYN     ECG ECGONINE METHYL ESTER
HETNAM     ECG 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXY
HETNAM   2 ECG LIC ACID METHYL ESTER
FORMUL      ECG    C10 H17 N1 O3

RESIDUE   ECH     95
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C25  C29  C39  C40
CONECT      C31    4 C1   H31 H31A H31B
CONECT      C32    4 C1   H32 H32A H32B
CONECT      C33    4 C5   H33 H33A H33B
CONECT      C34    4 C9   H34 H34A H34B
CONECT      C35    4 C13  H35 H35A H35B
CONECT      C36    4 C18  H36 H36A H36B
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C26  H38 H38A H38B
CONECT      C39    4 C30  H39 H39A H39B
CONECT      C40    4 C30  H40 H40A H40B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    ECH             95
HETSYN     ECH echinenone
HETNAM     ECH beta,beta-caroten-4-one
FORMUL      ECH    C40 H54 O1

RESIDUE   ECL     39
CONECT      C1     3 C2   C8   C10
CONECT      N1     3 C3   C7   C19
CONECT      C2     3 C1   C13  H2
CONECT      CL2    1 C11
CONECT      C3     3 N1   N19  H3
CONECT      CL4    1 C14
CONECT      C5     3 C14  C21  H5
CONECT      C6     3 C7   N19  H6
CONECT      C7     3 N1   C6   H7
CONECT      C8     4 C1   O20  H8   H8A
CONECT      CL8    1 C16
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 CL2  C9   C13
CONECT      C13    3 C2   C11  H13
CONECT      C14    3 CL4  C5   C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 CL8  C15  C17
CONECT      C17    3 C16  C20  C21
CONECT      C19    4 N1   C20  H19 H19A
CONECT      N19    2 C3   C6
CONECT      C20    4 C17  C19  O20  H20
CONECT      O20    2 C8   C20
CONECT      C21    3 C5   C17  H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    ECL             39
HETSYN     ECL R-Econazole
HETNAM     ECL 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e
HETNAM   2 ECL thyl]-1H-imidazole
FORMUL      ECL    C18 H15 Cl3 N2 O1

RESIDUE   ECN     39
CONECT      C1     3 C2   C10  C8
CONECT      C2     3 C1   C13  H2
CONECT      CL4    1 C14
CONECT      C6     3 C7   N19  H6
CONECT      C7     3 C6   N1   H7
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C9   CL2  C13
CONECT      CL2    1 C11
CONECT      C14    3 CL4  C15  C5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  CL8
CONECT      C17    3 C16  C21  H17
CONECT      CL8    1 C16
CONECT      N19    2 C6   C3
CONECT      C19    4 C20  N1  H191 H192
CONECT      C20    4 C19  O20  C5   H20
CONECT      O20    2 C20  C8
CONECT      C5     3 C14  C20  C21
CONECT      N1     3 C7   C19  C3
CONECT      C3     3 N19  N1   H3
CONECT      C8     4 C1   O20 H8C1 H8C2
CONECT      C13    3 C2   C11  H13
CONECT      C21    3 C17  C5   H21
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
END   
HET    ECN             39
HETSYN     ECN S-Econazole
HETNAM     ECN 1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)E
HETNAM   2 ECN THYL]-1H-IMIDAZOLE
FORMUL      ECN    C18 H15 Cl3 N2 O1

RESIDUE   ECO     51
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   N19
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 H17O
CONECT      C18    4 C13 H181 H182 H183
CONECT      N19    2 C6   O19
CONECT      O19    2 N19  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    2 C20  H20
CONECT      O21    1 C20
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H17O    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
END   
HET    ECO             51
HETNAM     ECO ESTRADIOL-6 CARBOXYL-METHYL-OXIME
FORMUL      ECO    C20 H25 N1 O5

RESIDUE   ECQ     28
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  CG   NAH
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CD1    4 CG   CAE HD11 HD12
CONECT      CAE    4 CD1  NAH HAE1 HAE2
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      H      1 C
CONECT      HO     1 O
END   
HET    ECQ             28
HETNAM     ECQ (3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE
FORMUL      ECQ    C8 H16 N2 O2

RESIDUE   ECS     45
CONECT      C1     3 C10  C2   H1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C14  C7   C9   H8
CONECT      C9     4 C10  C11  C8   H9
CONECT      O17    2 C17  HA
CONECT      O3     2 C3   H3
CONECT      O2     2 C2   H2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 O17
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    ECS             45
HETNAM     ECS 2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE
FORMUL      ECS    C18 H24 O3

RESIDUE   ECT     97
CONECT      C1     4 C2   O27 H11A H12A
CONECT      C2     4 C1   C3   N22  H2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     3 C4   O7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   H11  H12  H13
CONECT      C14    3 C9   O15  C19
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C3   C14  C20
CONECT      C20    4 C19  C21  S    H20
CONECT      C21    4 C20  N22  C44  H21
CONECT      N22    3 C2   C21  C40
CONECT      S      2 C20  C23
CONECT      C23    4 S    C24 H231 H232
CONECT      C24    4 C23  C25  C28  N39
CONECT      C25    3 C24  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C1   C25
CONECT      C28    3 C24  C29  C36
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  O31  C33
CONECT      O31    2 C30  C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      C33    3 C30  O34  C35
CONECT      O34    2 C33  H34
CONECT      C35    3 C33  C36  H35
CONECT      C36    3 C28  C35  C37
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C24  C38  H39
CONECT      C40    4 N22  O40  C41  H40
CONECT      O40    2 C40  H42
CONECT      C41    4 C40  N42  C54  H41
CONECT      N42    3 C41  C43  C44
CONECT      C43    4 N42 H431 H432 H433
CONECT      C44    4 C21  N42  C45  H44
CONECT      C45    3 C44  C46  C53
CONECT      C46    3 C45  O47  C47
CONECT      O47    2 C46  H47
CONECT      C47    3 C46  O48  C50
CONECT      O48    2 C47  C49
CONECT      C49    4 O48 H491 H492 H493
CONECT      C50    3 C47  C51  C52
CONECT      C51    4 C50 H511 H512 H513
CONECT      C52    3 C50  C53  H52
CONECT      C53    3 C45  C52  C54
CONECT      C54    4 C41  C53 H541 H542
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 O34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H42    1 O40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H44    1 C44
CONECT      H47    1 O47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H52    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
END   
HET    ECT             97
HETNAM     ECT ECTEINASCIDIN 743
FORMUL      ECT    C39 H43 N3 O11 S1

RESIDUE   ECX     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SC   HB2  HB3
CONECT      SC     2 CB   CD
CONECT      CD     4 SC   CE   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HXT    1 OXT
END   
HET    ECX             20
HETNAM     ECX S-ethyl-L-cysteine
FORMUL      ECX    C5 H11 N1 O2 S1

RESIDUE   ED1    101
CONECT      NAE    1 CAK
CONECT      CAK    2 NAE  CBN
CONECT      CBN    3 CAK  CAQ  CAR
CONECT      CAQ    3 CBN  CAU  HAQ
CONECT      CAU    3 CAQ  CBQ  HAU
CONECT      CAR    3 CBN  CAV  HAR
CONECT      CAV    3 CAR  CBQ  HAV
CONECT      CBQ    3 CAU  CAV  NBW
CONECT      NBW    3 CBQ  CBH  CBF
CONECT      CBH    4 NBW  CBR  HBH HBHA
CONECT      CBR    3 CBH  NBY  CAW
CONECT      NBY    3 CBR  CAA  CAX
CONECT      CAA    4 NBY  HAA HAAA HAAB
CONECT      CAX    3 NBY  NBJ  HAX
CONECT      NBJ    2 CAX  CAW
CONECT      CAW    3 CBR  NBJ  HAW
CONECT      CBF    4 NBW  CBG  HBF HBFA
CONECT      CBG    4 CBF  NBX  HBG HBGA
CONECT      NBX    3 CBG  CBI  SCA
CONECT      CBI    4 NBX  CBU  HBI HBIA
CONECT      CBU    4 CBI  CBB  CBC  HBU
CONECT      CBB    4 CBU  CBD  HBB HBBA
CONECT      CBD    4 CBB  NBV  HBD HBDA
CONECT      NBV    3 CBD  CBM  CBE
CONECT      CBM    3 NBV  OBK  OAG
CONECT      OBK    2 CBM  CBZ
CONECT      CBZ    4 OBK  CAB  CAD  CAC
CONECT      CAB    4 CBZ  HAB HABA HABB
CONECT      CAD    4 CBZ  HAD HADA HADB
CONECT      CAC    4 CBZ  HAC HACA HACB
CONECT      OAG    1 CBM
CONECT      CBE    4 NBV  CBC  HBE HBEA
CONECT      CBC    4 CBU  CBE  HBC HBCA
CONECT      SCA    4 NBX  OAI  OAH  CBT
CONECT      OAI    1 SCA
CONECT      OAH    1 SCA
CONECT      CBT    3 SCA  CAT  CBS
CONECT      CAT    3 CBT  CAM  HAT
CONECT      CAM    3 CAT  CAL  HAM
CONECT      CAL    3 CAM  CAS  HAL
CONECT      CAS    3 CAL  CBS  HAS
CONECT      CBS    3 CBT  CAS  CBP
CONECT      CBP    3 CBS  CAY  CAP
CONECT      CAY    3 CBP  CBO  HAY
CONECT      CAP    3 CBP  CAN  HAP
CONECT      CAN    3 CAP  CAO  HAN
CONECT      CAO    3 CAN  CBO  HAO
CONECT      CBO    3 CAY  CAO  CBA
CONECT      CBA    4 CBO  CAZ  HBA HBAA
CONECT      CAZ    4 CBA  CBL  HAZ HAZA
CONECT      CBL    3 CAZ  OAF  OAJ
CONECT      OAF    1 CBL
CONECT      OAJ    2 CBL HOAJ
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBU    1 CBU
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HAT    1 CAT
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT      HAY    1 CAY
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HOAJ    1 OAJ
END   
HET    ED1            101
HETNAM     ED1 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(
HETNAM   2 ED1 2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]am
HETNAM   3 ED1 ino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid
FORMUL      ED1    C40 H48 N6 O6 S1

RESIDUE   ED2     62
CONECT      CAB    4 NBH  HAB HABA HABB
CONECT      NBH    3 CAB  CAQ  CBC
CONECT      CAQ    3 NBH  NAX  HAQ
CONECT      NAX    2 CAQ  CAP
CONECT      CAP    3 NAX  CBC  HAP
CONECT      CBC    3 NBH  CAP  CAW
CONECT      CAW    4 CBC  NBE  HAW HAWA
CONECT      NBE    3 CAW  CBB  CAT
CONECT      CBB    3 NBE  CAN  CAO
CONECT      CAN    3 CBB  CAL  HAN
CONECT      CAL    3 CAN  CAZ  HAL
CONECT      CAZ    3 CAL  CAF  CAM
CONECT      CAF    2 CAZ  NAC
CONECT      NAC    1 CAF
CONECT      CAM    3 CAZ  CAO  HAM
CONECT      CAO    3 CBB  CAM  HAO
CONECT      CAT    4 NBE  CAU  HAT HATA
CONECT      CAU    4 CAT  NBF  HAU HAUA
CONECT      NBF    3 CAU  SBI  CAV
CONECT      SBI    4 NBF  OAD  OAE  CBD
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT      CBD    3 SBI  CAS  NAY
CONECT      CAS    3 CBD  NBG  HAS
CONECT      NBG    3 CAS  CAA  CAR
CONECT      CAA    4 NBG  HAA HAAA HAAB
CONECT      CAR    3 NBG  NAY  HAR
CONECT      NAY    2 CBD  CAR
CONECT      CAV    4 NBF  CBA  HAV HAVA
CONECT      CBA    3 CAV  CAJ  CAK
CONECT      CAJ    3 CBA  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CBA  CAI  HAK
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAS    1 CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    ED2             62
HETNAM     ED2 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-
HETNAM   2 ED2 yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonam
HETNAM   3 ED2 ide
FORMUL      ED2    C25 H27 N7 O2 S1

RESIDUE   ED4     82
CONECT      NAF    1 CAJ
CONECT      CAJ    2 NAF  CBE
CONECT      CBE    3 CAJ  CAK  CAL
CONECT      CAK    3 CBE  CAM  HAK
CONECT      CAM    3 CAK  CBF  HAM
CONECT      CAL    3 CBE  CAN  HAL
CONECT      CAN    3 CAL  CBF  HAN
CONECT      CBF    3 CAM  CAN  NBK
CONECT      NBK    3 CBF  CAY  CAW
CONECT      CAY    4 NBK  CBG  HAY HAYA
CONECT      CBG    3 CAY  NBN  CAO
CONECT      NBN    3 CBG  CAB  CAP
CONECT      CAB    4 NBN  HAB HABA HABB
CONECT      CAP    3 NBN  NBA  HAP
CONECT      NBA    2 CAP  CAO
CONECT      CAO    3 CBG  NBA  HAO
CONECT      CAW    4 NBK  CAX  HAW HAWA
CONECT      CAX    4 CAW  NBL  HAX HAXA
CONECT      NBL    3 CAX  SBP  CAZ
CONECT      SBP    4 NBL  CBH  OAI  OAH
CONECT      CBH    3 SBP  NBB  CAR
CONECT      NBB    2 CBH  CAQ
CONECT      CAQ    3 NBB  NBM  HAQ
CONECT      NBM    3 CAQ  CAA  CAR
CONECT      CAA    4 NBM  HAA HAAA HAAB
CONECT      CAR    3 CBH  NBM  HAR
CONECT      OAI    1 SBP
CONECT      OAH    1 SBP
CONECT      CAZ    4 NBL  CBI  HAZ HAZA
CONECT      CBI    4 CAZ  CAT  CAS  HBI
CONECT      CAT    4 CBI  CAV  HAT HATA
CONECT      CAV    4 CAT  NBJ  HAV HAVA
CONECT      CAS    4 CBI  CAU  HAS HASA
CONECT      CAU    4 CAS  NBJ  HAU HAUA
CONECT      NBJ    3 CAV  CAU  CBD
CONECT      CBD    3 NBJ  OAG  OBC
CONECT      OAG    1 CBD
CONECT      OBC    2 CBD  CBO
CONECT      CBO    4 OBC  CAE  CAD  CAC
CONECT      CAE    4 CBO  HAE HAEA HAEB
CONECT      CAD    4 CBO  HAD HADA HADB
CONECT      CAC    4 CBO  HAC HACA HACB
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBI    1 CBI
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
END   
HET    ED4             82
HETNAM     ED4 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo
HETNAM   2 ED4 l-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)s
HETNAM   3 ED4 ulfonyl]amino}methyl)piperidine-1-carboxylate
FORMUL      ED4    C29 H40 N8 O4 S1

RESIDUE   ED5     85
CONECT      OAG    1 CBE
CONECT      CBE    3 OAG  OBD  NBL
CONECT      OBD    2 CBE  CBP
CONECT      CBP    4 OBD  CAC  CAD  CAE
CONECT      CAC    4 CBP  HAC HACA HACB
CONECT      CAD    4 CBP  HAD HADA HADB
CONECT      CAE    4 CBP  HAE HAEA HAEB
CONECT      NBL    3 CBE  CAX  CAW
CONECT      CAX    4 NBL  CAV  HAX HAXA
CONECT      CAV    4 CAX  CBK  HAV HAVA
CONECT      CAW    4 NBL  CAU  HAW HAWA
CONECT      CAU    4 CAW  CBK  HAU HAUA
CONECT      CBK    4 CAV  CAU  CBB  HBK
CONECT      CBB    4 CBK  NBN  HBB HBBA
CONECT      NBN    3 CBB  SBQ  CAZ
CONECT      SBQ    4 NBN  OAI  OAH  CBJ
CONECT      OAI    1 SBQ
CONECT      OAH    1 SBQ
CONECT      CBJ    3 SBQ  CAN  CBF
CONECT      CAN    3 CBJ  CAL  HAN
CONECT      CAL    3 CAN  CAK  HAL
CONECT      CAK    3 CAL  CAM  HAK
CONECT      CAM    3 CAK  CBF  HAM
CONECT      CBF    3 CBJ  CAM  CAA
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAZ    4 NBN  CAY  HAZ HAZA
CONECT      CAY    4 CAZ  NBM  HAY HAYA
CONECT      NBM    3 CAY  CBH  CBA
CONECT      CBH    3 NBM  CAQ  CAR
CONECT      CAQ    3 CBH  CAO  HAQ
CONECT      CAO    3 CAQ  CBG  HAO
CONECT      CAR    3 CBH  CAP  HAR
CONECT      CAP    3 CAR  CBG  HAP
CONECT      CBG    3 CAO  CAP  CAJ
CONECT      CAJ    2 CBG  NAF
CONECT      NAF    1 CAJ
CONECT      CBA    4 NBM  CBI  HBA HBAA
CONECT      CBI    3 CBA  CAS  NBO
CONECT      CAS    3 CBI  NBC  HAS
CONECT      NBC    2 CAS  CAT
CONECT      CAT    3 NBC  NBO  HAT
CONECT      NBO    3 CBI  CAT  CAB
CONECT      CAB    4 NBO  HAB HABA HABB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBK    1 CBK
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    ED5             85
HETNAM     ED5 tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazo
HETNAM   2 ED5 l-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]ami
HETNAM   3 ED5 no}methyl)piperidine-1-carboxylate
FORMUL      ED5    C32 H42 N6 O4 S1

RESIDUE   ED7     65
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAL  CBF
CONECT      CAL    3 CBA  CAJ  HAL
CONECT      CAJ    3 CAL  CAK  HAJ
CONECT      CAK    3 CAJ  CAQ  HAK
CONECT      CAQ    3 CAK  CBF  HAQ
CONECT      CBF    3 CBA  CAQ  SBJ
CONECT      SBJ    4 CBF  OAD  OAE  NBH
CONECT      OAD    1 SBJ
CONECT      OAE    1 SBJ
CONECT      NBH    3 SBJ  CAX  CAW
CONECT      CAX    4 NBH  CBC  HAX HAXA
CONECT      CBC    3 CAX  CAM  CAN
CONECT      CAM    3 CBC  CAH  HAM
CONECT      CAH    3 CAM  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAN    3 CBC  CAI  HAN
CONECT      CAW    4 NBH  CAV  HAW HAWA
CONECT      CAV    4 CAW  NBG  HAV HAVA
CONECT      NBG    3 CAV  CBD  CAY
CONECT      CBD    3 NBG  CAR  CAS
CONECT      CAR    3 CBD  CAO  HAR
CONECT      CAO    3 CAR  CBB  HAO
CONECT      CBB    3 CAO  CAF  CAP
CONECT      CAF    2 CBB  NAC
CONECT      NAC    1 CAF
CONECT      CAP    3 CBB  CAS  HAP
CONECT      CAS    3 CBD  CAP  HAS
CONECT      CAY    4 NBG  CBE  HAY HAYA
CONECT      CBE    3 CAY  CAT  NBI
CONECT      CAT    3 CBE  NAZ  HAT
CONECT      NAZ    2 CAT  CAU
CONECT      CAU    3 NAZ  NBI  HAU
CONECT      NBI    3 CBE  CAU  CAB
CONECT      CAB    4 NBI  HAB HABA HABB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    ED7             65
HETNAM     ED7 N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-
HETNAM   2 ED7 yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
FORMUL      ED7    C28 H29 N5 O2 S1

RESIDUE   ED8     62
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C37
CONECT      C03    4 N02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  O06  C36  H05
CONECT      O06    2 C05  C07
CONECT      C07    3 O06  C08  C35
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  N11  C34
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  H12
CONECT      N13    3 C12  C14  C34
CONECT      C14    3 N13  C15  S33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O17  C29
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    4 C24  F26  F27  F28
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      F28    1 C25
CONECT      C29    3 C16  C30  S33
CONECT      C30    3 C29  N31  O32
CONECT      N31    3 C30 HN31 HN3A
CONECT      O32    1 C30
CONECT      S33    2 C14  C29
CONECT      C34    3 C10  N13  C35
CONECT      C35    3 C07  C34  H35
CONECT      C36    4 C05  C37  H36 H36A
CONECT      C37    4 N02  C36  H37 H37A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    ED8             62
HETNAM     ED8 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl
HETNAM   2 ED8 }-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxa
HETNAM   3 ED8 mide
FORMUL      ED8    C26 H25 F3 N4 O3 S1

RESIDUE   EDA     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 N1   N6   C5
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  N6   H11
CONECT      N6     2 C6   C11
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EDA             38
HETNAM     EDA 3-[2-DEOXY-RIBOFURANOSYL]-3H-1,3,4,5A,8-PENTAAZA-AS-IND
HETNAM   2 EDA ACENE-5'-MONOPHOSPHATE
FORMUL      EDA    C12 H14 N5 O6 P1

RESIDUE   EDB     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL66
CONECT      C5     3 C4   C6  CL64
CONECT      C6     3 C1   C5   N42
CONECT      C13    3 C14  N17  C47
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  N36
CONECT      N16    3 C15  N17  C23
CONECT      N17    3 C13  N16 HN17
CONECT      C23    3 N16  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C56
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N36    2 C15  C38
CONECT      C38    3 N36  O40  N42
CONECT      O40    1 C38
CONECT      N42    3 C6   C38 HN42
CONECT      C45    3 S46  C49  H45
CONECT      S46    2 C45  C47
CONECT      C47    3 C13  S46  C48
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT      C56    4 C25  C58  H56 H56A
CONECT      C58    3 C56  O60  N62
CONECT      O60    1 C58
CONECT      N62    3 C58 HN62 HN6A
CONECT     CL64    1 C5
CONECT     CL66    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HN42    1 N42
CONECT      H45    1 C45
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
END   
HET    EDB             49
HETNAM     EDB 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-t
HETNAM   2 EDB hiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetami
HETNAM   3 EDB de
FORMUL      EDB    C22 H17 Cl2 N5 O2 S1

RESIDUE   EDC     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   N4   C5
CONECT      N4     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 N4   C8   H7
CONECT      C8     3 N3   C7   H8
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
END   
HET    EDC             36
HETSYN     EDC 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETSYN   2 EDC imidazo[1,2-c]pyrimidin-5(6H)-one
HETNAM     EDC N3,N4-ETHENO-2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      EDC    C11 H14 N3 O7 P1

RESIDUE   EDD     54
CONECT      C1     3 C2   C6   N21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    3 C13  N15  O19
CONECT      N15    3 C14 HN15 HN1A
CONECT      O19    1 C14
CONECT      N21    3 C1   N23  C26
CONECT      N23    3 N21  C24 HN23
CONECT      C24    3 N23  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N21  C25  N40
CONECT      C32    4 C24  C34  C36  C38
CONECT      C34    4 C32  H34 H34A H34B
CONECT      C36    4 C32  H36 H36A H36B
CONECT      C38    4 C32  H38 H38A H38B
CONECT      N40    2 C26  C42
CONECT      C42    3 N40  N43  O48
CONECT      N43    3 C42  C44 HN43
CONECT      C44    3 N43  C50  C54
CONECT      O48    1 C42
CONECT      C50    3 C44  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54 CL63
CONECT      C54    3 C44  C53 CL61
CONECT     CL61    1 C54
CONECT     CL63    1 C53
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HN43    1 N43
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
END   
HET    EDD             54
HETNAM     EDD 2-[3-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]im
HETNAM   2 EDD ino}-2,5-dihydro-1H-pyrazol-1-yl)phenyl]acetamide
FORMUL      EDD    C22 H23 Cl2 N5 O2

RESIDUE   EDE    114
CONECT      N1     3 C2   C30  H1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   O42  H3
CONECT      C4     3 C3   N5   O43
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 N5   C7   C45  H6
CONECT      C7     3 C6   N8   O44
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10  C47  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  N50  H13
CONECT      C14    4 C13  C15  O51  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O52
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C18  N20  O53
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  N54  N55
CONECT      C30    3 N1   C31  O41
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  N33  C34  H32
CONECT      N33    3 C32 H331 H332
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O40
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    2 C37  H40
CONECT      O41    1 C30
CONECT      O42    2 C3   H42
CONECT      O43    1 C4
CONECT      O44    1 C7
CONECT      C45    4 C6   N46 H451 H452
CONECT      N46    3 C45 H461 H462
CONECT      C47    3 C9   O48  O49
CONECT      O48    1 C47
CONECT      O49    2 C47  H49
CONECT      N50    3 C13 H501 H502
CONECT      O51    2 C14  H51
CONECT      O52    1 C16
CONECT      O53    1 C19
CONECT      N54    2 C29  H54
CONECT      N55    3 C29 H551 H552
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 O40
CONECT      H42    1 O42
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 N46
CONECT     H462    1 N46
CONECT      H49    1 O49
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      H51    1 O51
CONECT      H54    1 N54
CONECT     H551    1 N55
CONECT     H552    1 N55
END   
HET    EDE            114
HETNAM     EDE EDEINE B
FORMUL      EDE    C34 H59 N11 O10

RESIDUE   EDG     20
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  N4' H1'1 H1'2
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 N4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT     HN4'    1 N4'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    EDG             20
HETNAM     EDG 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL
FORMUL      EDG    C5 H11 N1 O3

RESIDUE   EDM     28
CONECT      C23    4 N21  H23 H23A H23B
CONECT      N21    3 C23  C25  C1
CONECT      C25    4 N21  H25 H25A H25B
CONECT      C1     3 N21  C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   S17  N4
CONECT      S17    4 C5   C29  O27  O19
CONECT      C29    4 S17  H29 H29A H29B
CONECT      O27    1 S17
CONECT      O19    1 S17
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   C13
CONECT      C13    3 C3   C15  H13
CONECT      C15    3 C13  H15 H15A
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    EDM             28
HETNAM     EDM 6-ethenyl-N,N-dimethyl-2-(methylsulfonyl)pyrimidin-4-am
HETNAM   2 EDM ine
FORMUL      EDM    C9 H13 N3 O2 S1

RESIDUE   EDN     12
CONECT      NAA    3 CAB HAA1 HAA2
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  NAD HAC1 HAC2
CONECT      NAD    3 CAC HAD1 HAD2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
END   
HET    EDN             12
HETSYN     EDN ETHYLENEDIAMINE
HETNAM     EDN ETHANE-1,2-DIAMINE
FORMUL      EDN    C2 H8 N2

RESIDUE   EDO     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EDO             10
HETSYN     EDO ETHYLENE GLYCOL
HETNAM     EDO 1,2-ETHANEDIOL
FORMUL      EDO    C2 H6 O2

RESIDUE   EDP     34
CONECT      C1     4 C2   C6   C12  C14
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   S9
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O7
CONECT      O7     1 C6
CONECT      O8     1 C2
CONECT      S9     1 C4
CONECT      C12    4 C1   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C1   C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    EDP             34
HETSYN     EDP Thiopental
HETNAM     EDP 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-
HETNAM   2 EDP 4,6(1H,5H)-dione
FORMUL      EDP    C11 H18 N2 O2 S1

RESIDUE   EDR     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      N2     4 C2   C7   C8   C9
CONECT      C7     4 N2   H71  H72  H73
CONECT      C8     4 N2   H81  H82  H83
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    EDR             28
HETNAM     EDR EDROPHONIUM ION
FORMUL      EDR    C10 H16 N1 O1 1+

RESIDUE   EDT     36
CONECT      O20    2 C5   H20
CONECT      C5     3 O20  O19  C4
CONECT      O19    1 C5
CONECT      C4     4 C5   N3  H041 H042
CONECT      N3     3 C4   C2   C6
CONECT      C2     4 N3   C1  H021 H022
CONECT      C1     3 C2   O18  O17
CONECT      O18    1 C1
CONECT      O17    2 C1   H17
CONECT      C6     4 N3   C7  H061 H062
CONECT      C7     4 C6   N8  H071 H072
CONECT      N8     3 C7   C9   C11
CONECT      C9     4 N8   C10 H091 H092
CONECT      C10    3 C9   O16  O15
CONECT      O16    2 C10  H16
CONECT      O15    1 C10
CONECT      C11    4 N8   C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H14
CONECT      H20    1 O20
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT      H17    1 O17
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H071    1 C7
CONECT     H072    1 C7
CONECT     H091    1 C9
CONECT     H092    1 C9
CONECT      H16    1 O16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 O14
END   
HET    EDT             36
HETNAM     EDT {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO
HETNAM   2 EDT }-ACETIC ACID
FORMUL      EDT    C10 H16 N2 O8

RESIDUE   EE2     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C13
CONECT      C8     3 C4   C9   C14
CONECT      C9     3 C8   C12  C15
CONECT      C10    3 C5   C7   C17
CONECT      C11    3 C6   C12  O28
CONECT      C12    3 C9   C11  O27
CONECT      C13    3 C7   C14  C19
CONECT      C14    3 C8   C13  H14
CONECT      C15    3 C9   O23  O25
CONECT      C16    3 C21  O24  O26
CONECT      C17    4 C10  C19 H171 H172
CONECT      C18    4 C20  O27 H181 H182
CONECT      C19    4 C13  C17  O29  H19
CONECT      C20    4 C18  C22  O28  H20
CONECT      C21    4 C16  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      O23    2 C15  H23
CONECT      O24    1 C16
CONECT      O25    1 C15
CONECT      O26    2 C16  H26
CONECT      O27    2 C12  C18
CONECT      O28    2 C11  C20
CONECT      O29    2 C19  H29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H23    1 O23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 O26
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H29    1 O29
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
END   
HET    EE2             49
HETNAM     EE2 (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-
HETNAM   2 EE2 2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benz
HETNAM   3 EE2 odioxine-5-carboxylic acid
FORMUL      EE2    C22 H20 O7

RESIDUE   EEA     70
CONECT      C1     4 C2   C12  H1   H2
CONECT      CL1    1 C20
CONECT      C2     4 C1   C3   H4   H5
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C6   C10  H13
CONECT      C12    3 C1   O2   N2
CONECT      N12    2 C5   O12
CONECT      O12    2 C3   N12
CONECT      C18    3 C9   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL1  C19  C21
CONECT      C21    3 C20  C22  H20
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C18  C22  H22
CONECT      N2     3 C12  C13  H6
CONECT      C13    4 N2   C14  C15  H14
CONECT      C14    3 C13  O1   N1
CONECT      O1     1 C14
CONECT      C15    4 C13  C16  H15  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    3 C16  O4   O4E
CONECT      O4     1 C17
CONECT      O4E    2 C17  H28
CONECT      N1     3 C14  C24  H3
CONECT      C24    4 N1   C28  C25  H23
CONECT      C28    3 C24  O9   N9
CONECT      O9     1 C28
CONECT      C25    4 C24  C26  H24  H25
CONECT      C26    4 C25  C27  H26  H27
CONECT      C27    3 C26  O8   O8E
CONECT      O8     1 C27
CONECT      O8E    2 C27  H29
CONECT      N9     3 C28  H10  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H6     1 N2
CONECT      H14    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H28    1 O4E
CONECT      H3     1 N1
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H29    1 O8E
CONECT      H10    1 N9
CONECT      H11    1 N9
END   
HET    EEA             70
HETNAM     EEA N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl
HETNAM   2 EEA }-L-alpha-glutamyl-L-alpha-glutamyl-amide
FORMUL      EEA    C28 H29 Cl1 N4 O8

RESIDUE   EEB     78
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 C2E  O1E  O2E
CONECT      C2E    4 O3   C1E  C3E  H2E
CONECT      C3E    4 C2E  C4E HE31 HE32
CONECT      C4E    4 C3E HE41 HE42 HE43
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H2E    1 C2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
CONECT     HE41    1 C4E
CONECT     HE42    1 C4E
CONECT     HE43    1 C4E
CONECT     HO2E    1 O2E
END   
HET    EEB             78
HETNAM     EEB URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOSAMINYL)BUTYRIC ACID
FORMUL      EEB    C21 H33 N3 O19 P2

RESIDUE   EEC     60
CONECT      O2     1 C11
CONECT      N3     2 O5   C16
CONECT      O5     2 N3   C27
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H16  H17
CONECT      C13    4 C12  C27  H18  H19
CONECT      C14    3 C16  C27  H20
CONECT      C16    3 N3   C14  C21
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H21
CONECT      C23    3 C22  C24  H22
CONECT      C24    3 C23  C25  H23
CONECT      C25    3 C24  C26  H24
CONECT      C26    3 C21  C25  H25
CONECT      C27    3 O5   C13  C14
CONECT      N2     3 C11  C7   H3
CONECT      C7     4 N2   C6   C8   H9
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    1 C10
CONECT      O4     2 C10  H8
CONECT      N1     3 C6   C2   H1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O9   N9
CONECT      O9     1 C1
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     3 C4   O8   O8E
CONECT      O8     1 C5
CONECT      O8E    2 C5   H26
CONECT      N9     3 C1   H14  H15
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C25
CONECT      H25    1 C26
CONECT      H3     1 N2
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H8     1 O4
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H26    1 O8E
CONECT      H14    1 N9
CONECT      H15    1 N9
END   
HET    EEC             60
HETNAM     EEC N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl
HETNAM   2 EEC -L-alpha-glutamyl-amide
FORMUL      EEC    C22 H26 N4 O8

RESIDUE   EED     51
CONECT      C9     4 C10  C8   C11  H9
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C8   C15  C13  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O17  C13  H17
CONECT      O17    2 C17 HO17
CONECT      C13    4 C14  C17  C18  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C9   C12  C19  H11
CONECT      C19    4 C11  O20 H191 H192
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    EED             51
HETNAM     EED (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHY
HETNAM   2 EED L)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EED    C20 H28 O3

RESIDUE   EEE     14
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   H21  H22  H23
CONECT      O1     1 C1
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    EEE             14
HETNAM     EEE ETHYL ACETATE
FORMUL      EEE    C4 H8 O2

RESIDUE   EEF     64
CONECT      C1     4 C2   C14  H1   H1A
CONECT      N1     3 C2   C3   HN1
CONECT      O1     1 C9
CONECT      C2     3 C1   N1   O2
CONECT      N2     3 C9   C10  HN2
CONECT      O2     1 C2
CONECT      C3     4 N1   C4   C9   H3
CONECT      N3     3 C13  HN3 HN3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C8   H5   H5A
CONECT      O5     1 C13
CONECT      O6     2 C8   H28
CONECT      O7     1 C8
CONECT      C8     3 C5   O6   O7
CONECT      C9     3 O1   N2   C3
CONECT      C10    4 N2   C11  C13  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C32  H12 H12A
CONECT      C13    3 N3   O5   C10
CONECT      C14    4 C1   C18  H14 H14A
CONECT      C15    3 C16  C18  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  C30
CONECT      C18    3 C14  C15  C31
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C27  H21
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C19  C22  H23
CONECT      C27    3 C21  C22  H27
CONECT      C30    3 C17  C31  H30
CONECT      C31    3 C18  C30  H31
CONECT      C32    3 C12  O33  O34
CONECT      O33    2 C32  H29
CONECT      O34    1 C32
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H28    1 O6
CONECT      H29    1 O33
END   
HET    EEF             64
HETNAM     EEF N-(3-biphenyl-4-ylpropanoyl)-L-alpha-glutamyl-L-alpha-g
HETNAM   2 EEF lutamyl-amide
FORMUL      EEF    C25 H29 N3 O7

RESIDUE   EEG     71
CONECT      O2     1 C11
CONECT      S7     2 C18  C29
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C27  H13 H13A
CONECT      C14    3 C17  C27  H14
CONECT      C15    3 C16  C28  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 S7   C16  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C13  C14  C28
CONECT      C28    3 C15  C27  H28
CONECT      C29    3 S7   C20  H29
CONECT      N2     3 C11  C7   HN2
CONECT      C7     4 N2   C6   C8   H7
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   O4E  O4
CONECT      O4E    1 C10
CONECT      O4     2 C10  H30
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O9   N9
CONECT      O9     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O8E  O8
CONECT      O8E    1 C5
CONECT      O8     2 C5   H31
CONECT      N9     3 C1   HN9 HN9A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H30    1 O4
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H31    1 O8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    EEG             71
HETNAM     EEG N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alph
HETNAM   2 EEG a-glutamyl-L-alpha-glutamyl-amide
FORMUL      EEG    C29 H31 N3 O7 S1

RESIDUE   EEM     50
CONECT      C2     3 N3   N1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  SE   H5' H5'A
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SE   HG   HGA
CONECT      SE     3 C5'  CG   CE
CONECT      CE     4 SE   HE   HEA  HEB
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C4   C1'  C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    EEM             50
HETSYN     EEM Se-ADENOSYLSELENOMETHIONINE
HETNAM     EEM [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-
HETNAM   2 EEM (6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-m
HETNAM   3 EEM ethyl-selanium
FORMUL      EEM    C15 H23 N6 O5 Se1 1+

RESIDUE   EES     27
CONECT      CL1    1 CAP
CONECT      CAP    3 CL1  CAR  NAS
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      CAN    3 CAJ  OAC  CAH
CONECT      OAC    2 CAN HOAC
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  NAL
CONECT      NAL    2 CAQ  NAS
CONECT      NAS    3 CAP  NAL  CAO
CONECT      CAO    3 NAS  CAF  CAG
CONECT      CAF    3 CAO  CAD  HAF
CONECT      CAD    3 CAF  CAM  HAD
CONECT      CAG    3 CAO  CAE  HAG
CONECT      CAE    3 CAG  CAM  HAE
CONECT      CAM    3 CAD  CAE  OAB
CONECT      OAB    2 CAM HOAB
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    EES             27
HETNAM     EES 3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
FORMUL      EES    C13 H9 Cl1 N2 O2

RESIDUE   EEU     89
CONECT      C1     2 C2   C21
CONECT      C2     2 C1   C3
CONECT      C3     4 C2   O1   C4   C10
CONECT      O1     2 C3   H1
CONECT      C4     4 C3   C5   H2   H3
CONECT      C5     4 C4   C6   H4   H5
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   C14  H7
CONECT      C8     4 C7   C9   H8   H9
CONECT      C9     4 C8   C17  H10  H11
CONECT      C10    4 C3   C6   C11  C12
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    4 C10  C13  H15  H16
CONECT      C13    4 C12  C14  H17  H18
CONECT      C14    4 C7   C13  C15  H19
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C20  H20
CONECT      C17    3 C9   C15  C18
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C18  O2   C20
CONECT      O2     2 C19  H22
CONECT      C20    3 C16  C19  H23
CONECT      C21    3 C1   C22  C23
CONECT      C22    3 C21  C24  H24
CONECT      C23    3 C21  C25  H25
CONECT      C24    3 C22  N1   C26
CONECT      C25    3 C23  N1   C27
CONECT      N1     2 C24  C25
CONECT      C26    4 C24  N2   H26  H27
CONECT      C27    4 C25  N3   H28  H29
CONECT      N2     3 C26  C28  C29
CONECT      N3     3 C27  C30  C31
CONECT      O3     1 C32
CONECT      O4     1 C33
CONECT      O5     2 C34  H32
CONECT      O6     2 C35  H33
CONECT      C28    4 N2   C32  H34  H35
CONECT      C29    4 N2   C33  H36  H37
CONECT      C30    4 N3   C34  H38  H39
CONECT      C31    4 N3   C35  H40  H41
CONECT      C32    3 O3   C28  O7
CONECT      C33    3 O4   C29  O8
CONECT      C34    3 O5   C30  O9
CONECT      C35    3 O6   C31  O10
CONECT      O7     2 C32  H42
CONECT      O8     2 C33  H43
CONECT      O9     1 C34
CONECT      O10    1 C35
CONECT      H1     1 O1
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 O2
CONECT      H23    1 C20
CONECT      H24    1 C22
CONECT      H25    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H32    1 O5
CONECT      H33    1 O6
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 O7
CONECT      H43    1 O8
END   
HET    EEU             89
HETNAM     EEU ESTRADIOL-PYRIDINIUM TETRAACETIC ACID
FORMUL      EEU    C35 H41 N3 O10

RESIDUE   EF1     64
CONECT      O23    1 C21
CONECT      C21    3 O23  O22  C20
CONECT      O22    2 C21  H1
CONECT      C20    4 C21  C24  C17  H2
CONECT      C24    4 C20  C25  H3   H4
CONECT      C25    4 C24  C26  H5   H6
CONECT      C26    4 C25  C27  H7   H8
CONECT      C27    4 C26  C28  H9   H10
CONECT      C28    4 C27  N29  H11  H12
CONECT      N29    3 C28  H13  H15
CONECT      C17    4 C20  P13  H16  H17
CONECT      P13    4 C17  O18  O19  C12
CONECT      O18    1 P13
CONECT      O19    2 P13  H18
CONECT      C12    4 P13  C14  N10  H19
CONECT      C14    4 C12  C16  C15  H20
CONECT      C16    4 C14  H21  H22  H23
CONECT      C15    4 C14  H24  H25  H26
CONECT      N10    3 C12  C9   H27
CONECT      C9     3 N10  O11  C8
CONECT      O11    1 C9
CONECT      C8     4 C9   C7   H28  H29
CONECT      C7     4 C8   C1   H30  H31
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H32
CONECT      C2     3 C1   C3   H33
CONECT      C3     3 C2   C4   H34
CONECT      C4     3 C3   C5   H35
CONECT      C5     3 C6   C4   H36
CONECT      H1     1 O22
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C27
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 N29
CONECT      H15    1 N29
CONECT      H16    1 C17
CONECT      H17    1 C17
xxCONECT      H18    1 O19
CONECT      H19    1 C12
CONECT      H20    1 C14
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 N10
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C7
CONECT      H31    1 C7
CONECT      H32    1 C6
CONECT      H33    1 C2
CONECT      H34    1 C3
CONECT      H35    1 C4
CONECT      H36    1 C5
END   
HET    EF1             64
HETSYN     EF1 EF6265
HETNAM     EF1 (2S)-7-amino-2-{[(R)-hydroxy{(1R)-2-methyl-1-[(3-phenyl
HETNAM   2 EF1 propanoyl)amino]propyl}phosphoryl]methyl}heptanoic acid
FORMUL      EF1    C21 H35 N2 O5 P1

RESIDUE   EF3     60
CONECT      C1     3 C2   N5   C14
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   C16
CONECT      C4     3 N3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     3 C7   C11  C22
CONECT      C7     3 C6   C8   O17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C10  C13  N15
CONECT      C13    3 C2   C12  H13
CONECT      C14    3 C1   N15  C26
CONECT      N15    2 C12  C14
CONECT      C16    4 N3   H16 H16A H16B
CONECT      O17    2 C7   C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C31  C32
CONECT      C22    4 C6   F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    3 C14  N27  H26
CONECT      N27    2 C26 HN27
CONECT      C28    4 N29  C32  H28 H28A
CONECT      N29    3 C28  C30  C33
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 N21  C30  H31 H31A
CONECT      C32    4 N21  C28  H32 H32A
CONECT      C33    4 N29  H33 H33A H33B
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    EF3             60
HETNAM     EF3 (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy
HETNAM   2 EF3 ]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4
HETNAM   3 EF3 -yl)methanimine
FORMUL      EF3    C23 H27 F3 N6 O1

RESIDUE   EFC     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   F2   H21  H22
CONECT      F2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HXT    1 OXT
END   
HET    EFC             21
HETNAM     EFC S,S-(2-FLUOROETHYL)THIOCYSTEINE
FORMUL      EFC    C5 H10 F1 N1 O2 S2

RESIDUE   EFE     36
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 FE3  C12  C14
CONECT      O1     2 C1   FE3
CONECT      S1     2 C12  C13
CONECT      C2     3 C1   C3   H2
CONECT      N2     4 FE3  C15  C17  C18
CONECT      S2     2 C15  C16
CONECT      C3     3 C2   C4   H3
CONECT      FE3    4 N1   O1   N2   O21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C12    3 N1   S1   C6
CONECT      C13    4 S1   C14  H13 H13A
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    4 N2   S2   C14  H15
CONECT      C16    4 S2   C17  H16 H16A
CONECT      C17    4 N2   C16  C19  H17
CONECT      C18    4 N2   H18 H18A H18B
CONECT      C19    3 C17  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 FE3  C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    EFE             36
HETNAM     EFE ENANTIO-PYOCHELIN FE(III)
FORMUL      EFE    C14 H14 Fe1 N2 O3 S2 2+

RESIDUE   EFG     39
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C10
CONECT      C10    3 N2   C9   H9
CONECT      C9     3 C10  N3   H10
CONECT      N3     3 C2   C9   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  F    C3'  H2'
CONECT      F      1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H1     1 N1
CONECT      H9     1 C10
CONECT      H10    1 C9
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    EFG             39
HETSYN     EFG 2'-F-N2,3-etheno-2'-deoxyarabinoguanosine
HETNAM     EFG 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETNAM   2 EFG yl)-1H-imidazo[2,1-b]purin-4(5H)-one
FORMUL      EFG    C12 H13 F1 N5 O7 P1

RESIDUE   EFO    130
CONECT      C1A    4 C10  H1   H2   H3
CONECT      C10    4 C1A  C11  C8   H4
CONECT      C11    4 C10  C12  O37  H5
CONECT      C12    4 C11  C1B  C13  H6
CONECT      C1B    4 C12  H7   H8   H9
CONECT      O37    2 C11  C36
CONECT      C36    3 O37  O36  C35
CONECT      O36    1 C36
CONECT      C35    3 C36  C34  H10
CONECT      C34    3 C35  C33  H11
CONECT      C33    4 C34  C3B  C32  H12
CONECT      C3B    4 C33  H13  H14  H15
CONECT      C32    4 C33  O32  C31  H16
CONECT      O32    2 C32  H17
CONECT      C31    4 C32  C3A  C30  H18
CONECT      C3A    4 C31  H19  H20  H21
CONECT      C30    3 C31  O30  C29
CONECT      O30    1 C30
CONECT      C29    4 C30  C2D  C28  H22
CONECT      C2D    4 C29  H23  H24  H25
CONECT      C28    4 C29  O28  C27  H26
CONECT      O28    2 C28  H27
CONECT      C27    4 C28  C2C  C26  H28
CONECT      C2C    4 C27  H29  H30  H31
CONECT      C26    3 C27  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C2B  O25  C24
CONECT      C2B    4 C25  H32  H33  H34
CONECT      O25    2 C25  H35
CONECT      C24    4 C25  O24  C23  H36
CONECT      O24    2 C24  H37
CONECT      C23    4 C24  C2A  C22  H38
CONECT      C2A    4 C23  H39  H40  H41
CONECT      C22    4 C23  C21  H42  H43
CONECT      C21    3 C22  C20  H44
CONECT      C20    3 C21  C19  H45
CONECT      C19    3 C20  C18  H46
CONECT      C18    3 C19  C17  H47
CONECT      C17    4 C18  C1C  C16  H48
CONECT      C1C    4 C17  C1D  H49  H50
CONECT      C1D    4 C1C  H51  H52  H53
CONECT      C16    4 C17  C15  H54  H55
CONECT      C15    4 C16  C13  H56  H57
CONECT      C13    4 C12  C15  O14  H58
CONECT      O14    2 C13  C8
CONECT      C8     4 C10  O14  O9   C7
CONECT      O9     2 C8   C4
CONECT      C7     4 C8   C6   H59  H60
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C51  C4   H63
CONECT      C51    4 C5   H64  H65  H66
CONECT      C4     4 O9   C5   C3   H67
CONECT      C3     4 C4   C2   H68  H69
CONECT      C2     4 C3   C1   O2   H70
CONECT      C1     4 C2   H71  H72  H73
CONECT      O2     2 C2   H74
CONECT      H1     1 C1A
CONECT      H2     1 C1A
CONECT      H3     1 C1A
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C1B
CONECT      H8     1 C1B
CONECT      H9     1 C1B
CONECT      H10    1 C35
CONECT      H11    1 C34
CONECT      H12    1 C33
CONECT      H13    1 C3B
CONECT      H14    1 C3B
CONECT      H15    1 C3B
CONECT      H16    1 C32
CONECT      H17    1 O32
CONECT      H18    1 C31
CONECT      H19    1 C3A
CONECT      H20    1 C3A
CONECT      H21    1 C3A
CONECT      H22    1 C29
CONECT      H23    1 C2D
CONECT      H24    1 C2D
CONECT      H25    1 C2D
CONECT      H26    1 C28
CONECT      H27    1 O28
CONECT      H28    1 C27
CONECT      H29    1 C2C
CONECT      H30    1 C2C
CONECT      H31    1 C2C
CONECT      H32    1 C2B
CONECT      H33    1 C2B
CONECT      H34    1 C2B
CONECT      H35    1 O25
CONECT      H36    1 C24
CONECT      H37    1 O24
CONECT      H38    1 C23
CONECT      H39    1 C2A
CONECT      H40    1 C2A
CONECT      H41    1 C2A
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C21
CONECT      H45    1 C20
CONECT      H46    1 C19
CONECT      H47    1 C18
CONECT      H48    1 C17
CONECT      H49    1 C1C
CONECT      H50    1 C1C
CONECT      H51    1 C1D
CONECT      H52    1 C1D
CONECT      H53    1 C1D
CONECT      H54    1 C16
CONECT      H55    1 C16
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C13
CONECT      H59    1 C7
CONECT      H60    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C5
CONECT      H64    1 C51
CONECT      H65    1 C51
CONECT      H66    1 C51
CONECT      H67    1 C4
CONECT      H68    1 C3
CONECT      H69    1 C3
CONECT      H70    1 C2
CONECT      H71    1 C1
CONECT      H72    1 C1
CONECT      H73    1 C1
CONECT      H74    1 O2
END   
HET    EFO            130
HETSYN     EFO (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E
HETSYN   2 EFO ,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-
HETSYN   3 EFO 6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nona
HETSYN   4 EFO methyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-diox
HETSYN   5 EFO abicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,
HETSYN   6 EFO 9,13-trione
HETNAM     EFO Oligomycin A
FORMUL      EFO    C45 H74 O11

RESIDUE   EFP     47
CONECT      C1     4 N3   C32  C45  H1
CONECT      N3     3 C1   C4   C30
CONECT      C4     3 N3   C6   H4
CONECT      C6     3 C4   N7   N29
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 N7   C10  O28
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    3 C10  C14  C26
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  O19  C24
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      C24    3 C18  C26  H24
CONECT      C26    3 C13  C24  H26
CONECT      O28    1 C9
CONECT      N29    2 C6   C30
CONECT      C30    3 N3   N29  H30
CONECT      C32    4 C1   C35  H32 H32A
CONECT      C35    4 C32  N37  C45  H35
CONECT      N37    3 C35  C39 HN37
CONECT      C39    3 N37  C40  O44
CONECT      C40    4 C39  H40 H40A H40B
CONECT      O44    1 C39
CONECT      C45    4 C1   C35  H45 H45A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     HN37    1 N37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H45    1 C45
CONECT     H45A    1 C45
END   
HET    EFP             47
HETNAM     EFP N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-
HETNAM   2 EFP 2-(4-methoxyphenyl)acetamide
FORMUL      EFP    C18 H22 N4 O3

RESIDUE   EFQ     41
CONECT      C1     4 N1   C4   C5   H1
CONECT      N1     3 C1   C2   C3
CONECT      O1     2 C7   HO1
CONECT      C2     3 N1   C6   H2
CONECT      N2     2 C3   C6
CONECT      O2     1 C8
CONECT      C3     3 N1   N2   H3
CONECT      N3     3 C6   C8   HN3
CONECT      O3     2 C15  C16
CONECT      C4     4 C1   C7   H4   H4A
CONECT      C5     4 C1   C7   H5   H5A
CONECT      C6     3 C2   N2   N3
CONECT      C7     4 O1   C4   C5   H7
CONECT      C8     3 O2   N3   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 O3   C13  C14
CONECT      C16    4 O3   H16 H16A H16B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    EFQ             41
HETNAM     EFQ N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-m
HETNAM   2 EFQ ethoxyphenyl)acetamide
FORMUL      EFQ    C16 H19 N3 O3

RESIDUE   EFS     14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C11    4 C12  O2  H111 H112
CONECT      O2     2 C11  P
CONECT      P      4 O2   O4   O1   O3
CONECT      O4     2 P    HO4
CONECT      O1     2 P    HO1
CONECT      O3     1 P
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      HO4    1 O4
xxCONECT      HO1    1 O1
END   
HET    EFS             14
HETNAM     EFS ETHYL DIHYDROGEN PHOSPHATE
FORMUL      EFS    C2 H7 O4 P1

RESIDUE   EFT     39
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   O14
CONECT      C3     3 C2   C9   H2
CONECT      C4     3 C1   C8   H3
CONECT      N5     3 N6   C9   H4
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   C10
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C3   N5   C8
CONECT      C10    4 C7   C11  C12  H5
CONECT      C11    4 C10  C15  H6   H7
CONECT      C12    2 C10  N13
CONECT      N13    1 C12
CONECT      O14    2 C2   H8
CONECT      C15    4 C11  C16  C20  H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C15  C19  H18  H19
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 N5
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
END   
HET    EFT             39
HETNAM     EFT (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanen
HETNAM   2 EFT itrile
FORMUL      EFT    C16 H19 N3 O1

RESIDUE   EFU     52
CONECT      C1     3 C2   C4   C6
CONECT      C2     3 C1   C3   O5
CONECT      C3     3 C2   C10  H1
CONECT      C4     3 C1   C9   H2
CONECT      O5     2 C2   H3
CONECT      C6     3 C1   N7   O8
CONECT      N7     3 C6   C21  C22
CONECT      O8     1 C6
CONECT      C9     3 C4   C10  C13
CONECT      C10    3 C3   C9   N11
CONECT      N11    3 C10  N12  H4
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C14
CONECT      C14    4 C13  C15  H5   H6
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C19  H7
CONECT      C17    3 C18  C19  H8
CONECT      C18    3 C17  C20  C29
CONECT      C19    3 C16  C17  H9
CONECT      C20    3 C15  C18  H10
CONECT      C21    4 N7   H11  H12  H13
CONECT      C22    4 N7   C23  H14  H15
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C27  H16
CONECT      C25    3 C26  C27  H17
CONECT      C26    3 C25  C28  H18
CONECT      C27    3 C24  C25  H19
CONECT      C28    3 C23  C26  H20
CONECT      C29    4 C18  H21  H22  H23
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 O5
CONECT      H4     1 N11
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 C29
END   
HET    EFU             52
HETNAM     EFU N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indaz
HETNAM   2 EFU ole-5-carboxamide
FORMUL      EFU    C24 H23 N3 O2

RESIDUE   EFZ     30
CONECT      CL     1 C4
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      O1     1 C14
CONECT      O2     2 C7   C14
CONECT      N      3 C1   C14  HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 O2   C6   C8   C13
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    4 C9   C11  C12 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C10  C11 H121 H122
CONECT      C13    4 F1   F2   F3   C7
CONECT      C14    3 O1   O2   N
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    EFZ             30
HETSYN     EFZ DMP-266; Efavirenz
HETNAM     EFZ (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4
HETNAM   2 EFZ -DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE
FORMUL      EFZ    C14 H9 Cl1 F3 N1 O2

RESIDUE   EG1     50
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4  H151 H152
CONECT      N4     3 C15 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    EG1             50
HETNAM     EG1 AMINOMETHYLENECARBONYLAMINODI(ETHYLOXY)ETHYLAMINOCARBON
HETNAM   2 EG1 YLBENZENESULFONAMIDE
FORMUL      EG1    C15 H24 N4 O6 S1

RESIDUE   EG2     43
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13 HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    EG2             43
HETNAM     EG2 AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLBENZENESULFONAMIDE
FORMUL      EG2    C13 H21 N3 O5 S1

RESIDUE   EG3     63
CONECT      S      4 O1   O2   N1   C4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O3   N2
CONECT      O3     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     4 C8   O4   H91  H92
CONECT      O4     2 C9   C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10  O5  H111 H112
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13 H121 H122
CONECT      C13    4 C12  N3  H131 H132
CONECT      N3     3 C13  C14  HN3
CONECT      C14    3 N3   O6   C15
CONECT      O6     1 C14
CONECT      C15    4 C14  N4   C16  H15
CONECT      N4     3 C15 HN41 HN42
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    EG3             63
HETNAM     EG3 PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAM
HETNAM   2 EG3 INOCARBONYLBENZENESULFONAMIDE
FORMUL      EG3    C22 H30 N4 O6 S1

RESIDUE   EGB     39
CONECT      OAD    2 CAR  HAD
CONECT      CAR    3 OAD  CAI  CAG
CONECT      CAI    3 CAR  CAS  HAI
CONECT      CAG    3 CAR  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAS    3 CAI  CAH  CAT
CONECT      CAT    4 CAS  CAQ  NAM  HAT
CONECT      CAQ    3 CAT  CAN  CAP
CONECT      CAN    3 CAQ  OAC  CAJ
CONECT      OAC    1 CAN
CONECT      CAJ    4 CAN  CAU HAJ1 HAJ2
CONECT      CAU    4 CAJ  CAA  CAB  CAK
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CAU HAB1 HAB2 HAB3
CONECT      CAK    4 CAU  CAP HAK1 HAK2
CONECT      CAP    3 CAQ  CAK  NAL
CONECT      NAL    3 CAP  CAO  HAL
CONECT      CAO    3 NAL  SAE  NAM
CONECT      SAE    1 CAO
CONECT      NAM    3 CAT  CAO  HAM
CONECT      HAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAT    1 CAT
CONECT      HAM    1 NAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAL    1 NAL
END   
HET    EGB             39
HETNAM     EGB (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,
HETNAM   2 EGB 7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE
FORMUL      EGB    C16 H18 N2 O2 S1

RESIDUE   EGC    100
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4  H31A  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      C14    4 C15  O13 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      C17    4 C18  O16 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      C20    4 C21  O19 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      C23    4 C24  O22 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    4 C27  O25 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      C29    3 C30  C34  O28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  C36  C37  C38
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35  C39 H381 H382
CONECT      C39    4 C38  C40  C41  C42
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT      C42    4 C39 H421 H422 H423
CONECT      O13    2 C12  C14
CONECT      O16    2 C15  C17
CONECT      O19    2 C18  C20
CONECT      O22    2 C21  C23
CONECT      O25    2 C24  C26
CONECT      O28    2 C27  C29
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    EGC            100
HETSYN     EGC TRITON X-100
HETNAM     EGC 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL
HETNAM   2 EGC )-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHO
HETNAM   3 EGC XY]-ETHOXY}-ETHOXY)-ETHANOL
FORMUL      EGC    C32 H58 O10

RESIDUE   EGD     15
CONECT      CG     4 CD   HG1  HG2  HG3
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    EGD             15
HETNAM     EGD N-ETHYLGUANIDINE
FORMUL      EGD    C3 H9 N3

RESIDUE   EGG     51
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   C11  H2
CONECT      C3     4 C2   C4   O17  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O18
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C3   C18
CONECT      C18    3 O17  C19  O23
CONECT      O18    2 C6  HO18
CONECT      C19    3 C18  C20  C24
CONECT      O19    2 C8  HO19
CONECT      C20    3 C19  C21  H20
CONECT      O20    2 C13 HO20
CONECT      C21    3 C20  C22  O24
CONECT      O21    2 C14 HO21
CONECT      C22    3 C21  C23  O25
CONECT      O22    2 C15 HO22
CONECT      C23    3 C22  C24  O26
CONECT      O23    1 C18
CONECT      C24    3 C19  C23  H24
CONECT      O24    2 C21 HO24
CONECT      O25    2 C22 HO25
CONECT      O26    2 C23 HO26
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT     HO20    1 O20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT     HO25    1 O25
CONECT     HO26    1 O26
END   
HET    EGG             51
HETSYN     EGG epigallocatechin 3-gallate
HETNAM     EGG (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di
HETNAM   2 EGG hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
FORMUL      EGG    C22 H18 O11

RESIDUE   EGL     10
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    EGL             10
HETNAM     EGL ETHYLENE GLYCOL
FORMUL      EGL    C2 H6 O2

RESIDUE   EGM     21
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C5
CONECT      O1     2 C7   H1
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H2
CONECT      C1     3 C6   C2   H3
CONECT      C2     3 C1   C8   C3
CONECT      C8     4 C2   C9   H4   H5
CONECT      C9     4 C8   H6   H7   H8
CONECT      C3     3 C2   C4   H9
CONECT      C4     3 C5   C3   H10
CONECT      H1     1 O1
CONECT      H2     1 C6
CONECT      H3     1 C1
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C3
CONECT      H10    1 C4
END   
HET    EGM             21
HETNAM     EGM 4-ethylbenzoic acid
FORMUL      EGM    C9 H10 O2

RESIDUE   EGR     24
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  O03  H4   H5
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  O05  C06
CONECT      O05    1 C04
CONECT      C06    3 C04  C07  C14
CONECT      C07    3 C06  C08  H6
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08  H7
CONECT      C10    3 C08  O11  C12
CONECT      O11    2 C10  H8
CONECT      C12    3 C10  O13  C14
CONECT      O13    2 C12  H9
CONECT      C14    3 C06  C12  H10
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C07
CONECT      H7     1 O09
CONECT      H8     1 O11
CONECT      H9     1 O13
CONECT      H10    1 C14
END   
HET    EGR             24
HETSYN     EGR ethyl gallate
HETNAM     EGR ethyl 3,4,5-trihydroxybenzoate
FORMUL      EGR    C9 H10 O5

RESIDUE   EGT     36
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   C11  HC2
CONECT      C3     4 C2   C4   O17  HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   O18
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   O19
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 O1   C5   C9
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O20
CONECT      C14    3 C13  C15  O21
CONECT      C15    3 C14  C16  O22
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C3   H17
CONECT      O18    2 C6   H18
CONECT      O19    2 C8   H19
CONECT      O20    2 C13  H20
CONECT      O21    2 C14  H21
CONECT      O22    2 C15  H22
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
CONECT      H19    1 O19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    EGT             36
HETSYN     EGT EPIGALLOCATECHIN
HETNAM     EGT 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL
FORMUL      EGT    C15 H14 O7

RESIDUE   EH5    110
CONECT      CA     4 CB   N2   C1   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      N2     3 CA   C5  HN21
CONECT      C1     4 CA   CB1  O1   H11
CONECT      CB1    4 C1   N1  HB11 HB12
CONECT      N1     3 CB1  C3   C2
CONECT      O1     2 C1  HO11
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   C27  H41  H42
CONECT      C2     3 N1   C6   O2
CONECT      C6     4 C2   C7   H61  H62
CONECT      O2     1 C2
CONECT      C7     4 C6   N3   H71  H72
CONECT      C5     3 N2   O3   C20
CONECT      O3     1 C5
CONECT      C10    3 C22  C26 H101
CONECT      C22    3 C10  C14 H221
CONECT      C14    3 C22  C18  C30
CONECT      C18    3 C14  C32  C9
CONECT      C32    3 C18  C26 H321
CONECT      C26    3 C10  C32 H261
CONECT      C30    3 C14  N3   O4
CONECT      N3     3 C7   C30  C9
CONECT      C9     3 C18  N3   O7
CONECT      O7     1 C9
CONECT      O4     1 C30
CONECT      C11    4 C23  C27 H111 H112
CONECT      C23    4 C11  C15 H231 H232
CONECT      C15    4 C23  C19  O5  H151
CONECT      C19    4 C15  C33  O8  H191
CONECT      C33    4 C19  C27 H331 H332
CONECT      C27    4 C4   C11  C33 H271
CONECT      O5     2 C15  C8
CONECT      C8     4 O5   O8   H81  H82
CONECT      O8     2 C19  C8
CONECT      C12    3 C24  C28  O10
CONECT      C24    3 C12  C16  O9
CONECT      C16    3 C24  C20 H161
CONECT      C20    3 C5   C16  C34
CONECT      C34    3 C20  C28 H341
CONECT      C28    3 C12  C34  O6
CONECT      O10    2 C12  C36
CONECT      O9     2 C24  C37
CONECT      O6     2 C28  C31
CONECT      C31    4 O6  H311 H312 H313
CONECT      C37    4 O9  H371 H372 H373
CONECT      C36    4 O10  C21 H361 H362
CONECT      C13    3 C25  C29 H131
CONECT      C25    3 C13  C17 H251
CONECT      C17    3 C25  C21 H171
CONECT      C21    3 C36  C17  C35
CONECT      C35    3 C21  C29 H351
CONECT      C29    3 C13  C35 H291
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT     HN21    1 N2
CONECT      H11    1 C1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HO11    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H221    1 C22
CONECT     H321    1 C32
CONECT     H261    1 C26
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H271    1 C27
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H161    1 C16
CONECT     H341    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H131    1 C13
CONECT     H251    1 C25
CONECT     H171    1 C17
CONECT     H351    1 C35
CONECT     H291    1 C29
END   
HET    EH5            110
HETNAM     EH5 N-(1-BENZYL-3-{[3-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)
HETNAM   2 EH5 -PROPIONYL]-[2-(HEXAHYDRO-BENZO[1,3]DIOXOL-5-YL)-ETHYL]
HETNAM   3 EH5 -AMINO}-2-HYDROXY-PROPYL)-4-BENZYLOXY-3,5-DIMETHOXY-BEN
HETNAM   4 EH5 ZAMIDE
FORMUL      EH5    C46 H51 N3 O10

RESIDUE   EH9     43
CONECT      C1     3 C2   N6   N24
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   N4   N13
CONECT      C5     3 N4   N6   H5
CONECT      C14    3 N13  N15  H14
CONECT      N4     2 C3   C5
CONECT      N6     2 C1   C5
CONECT      N13    3 C3   C14  C20
CONECT      N15    2 C2   C14
CONECT      C20    4 N13  C21  C36  H20
CONECT      C21    4 C20  C26 H211 H212
CONECT      N24    3 C1  H241 H242
CONECT      C26    4 C21  C28 H261 H262
CONECT      C28    4 C26  C30 H281 H282
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C34 H311 H312
CONECT      C34    4 C31 H341 H342 H343
CONECT      C36    4 C20  O38  C40  H36
CONECT      O38    2 C36 HO38
CONECT      C40    4 C36 H401 H402 H403
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H36    1 C36
CONECT     HO38    1 O38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    EH9             43
HETSYN     EH9 Erythro-9-[3-(2-hydroxynonyl)] adenine, EHNA
HETNAM     EH9 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
FORMUL      EH9    C14 H23 N5 O1

RESIDUE   EHA     70
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAL  HAR
CONECT      CAL    3 CAN  CAR  CAK
CONECT      CAK    3 CAL  OAM  CAH
CONECT      OAM    1 CAK
CONECT      CAH    3 CAK  CAG  CAI
CONECT      CAG    3 CAH  CAC  HAG
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAD  HAJ
CONECT      CAD    3 CAJ  CAE  CAC
CONECT      CAE    3 CAD  CBK  CAF
CONECT      CBK    4 CAE  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL HBM1 HBM2 HBM3
CONECT      CAC    3 CAG  CAD  CAB
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAE  CAA  OBJ
CONECT      OBJ    2 CAF  CBI
CONECT      CBI    4 OBJ  CBH HBI1 HBI2
CONECT      CBH    4 CBI  CBG HBH1 HBH2
CONECT      CBG    4 CBH  OBF HBG1 HBG2
CONECT      OBF    2 CBG  CAS
CONECT      CAS    3 OBF  CAX  CAT
CONECT      CAX    3 CAS  CAW  HAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  N
CONECT      CAW    3 CAX  CAV  CBA
CONECT      CBA    3 CAW  CAZ  HBA
CONECT      CAZ    3 CBA  N    HAZ
CONECT      N      3 CAV  CAZ  CA
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBM3    1 CBM
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO     1 O
END   
HET    EHA             70
HETSYN     EHA 2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]I
HETSYN   2 EHA NDOL-1-YL}ETHANOIC ACID
HETNAM     EHA (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-I
HETNAM   2 EHA NDOL-1-YL)ACETIC ACID
FORMUL      EHA    C33 H31 N1 O5

RESIDUE   EHB     29
CONECT      N      3 C3   C7   C11
CONECT      O      1 C9
CONECT      S      2 C4   C7
CONECT      C1     3 C2   C6   O13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N    C2   C4
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    S    C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O    C8   C10
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 N    C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O13    2 C1  HO13
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO13    1 O13
END   
HET    EHB             29
HETNAM     EHB (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-yliden
HETNAM   2 EHB e)propan-2-one
FORMUL      EHB    C12 H13 N1 O2 S1

RESIDUE   EHD     42
CONECT      O18    1 C14
CONECT      C14    3 O18  C15  N12
CONECT      C15    3 C14  C19  C16
CONECT      C19    4 C15  O22 H191 H192
CONECT      O22    2 C19  C20
CONECT      C20    3 O22  O23  C21
CONECT      O23    1 C20
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C13  H17
CONECT      C21    4 C20  C16  O24  C25
CONECT      O24    2 C21  H24
CONECT      C25    4 C21  C31 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      N12    3 C14  C11  C13
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   N10  C4
CONECT      N10    2 C5   C9
CONECT      C9     3 C8   N10  C13
CONECT      C13    3 C17  N12  C9
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    EHD             42
HETSYN     EHD CAMPTOTHECIN
HETNAM     EHD 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIB
HETNAM   2 EHD ENZO[B,H]FLUORENE-3,13-DIONE
FORMUL      EHD    C20 H16 N2 O4

RESIDUE   EHF     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H4
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   H5
CONECT      C11    3 C8   N12  C14
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 C9   N12  H6   H8
CONECT      C14    3 C11  C15  H7
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N12  C16  O18
CONECT      O18    1 C17
CONECT      C19    4 C16  O27  H9   H10
CONECT      C20    4 C15  C21  O24  C25
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H11
CONECT      O23    1 C21
CONECT      O24    2 C20  H12
CONECT      C25    4 C20  C26  H13  H14
CONECT      C26    4 C25  H15  H16  H17
CONECT      O27    2 C19  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 O22
CONECT      H12    1 O24
CONECT      H13    1 C25
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 O27
CONECT      H8     1 C13
END   
HET    EHF             45
HETSYN     EHF Camptothecin, open form
HETNAM     EHF (2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-9,11-dihydroi
HETNAM   2 EHF ndolizino[1,2-b]quinolin-7-yl]butanoic acid
FORMUL      EHF    C20 H18 N2 O5

RESIDUE   EHG     44
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N1   O6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C4   C2
CONECT      O6     2 C6   C1X
CONECT      C1X    4 O6   C2X H1X1 H1X2
CONECT      C2X    4 C1X  OX  H2X2 H2X1
CONECT      OX     2 C2X  HOX
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X2    1 C2X
CONECT     H2X1    1 C2X
CONECT      HOX    1 OX
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    EHG             44
HETNAM     EHG 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 EHG -6-(2-hydroxyethoxy)-9H-purin-2-amine
FORMUL      EHG    C12 H18 N5 O8 P1

RESIDUE   EHM     19
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
CONECT      HO4    1 O4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    EHM             19
HETSYN     EHM D-ERYTHRONOHYDROXAMATE
HETNAM     EHM (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE
FORMUL      EHM    C4 H9 N1 O5

RESIDUE   EHN      8
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   H4   H5   H6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
END   
HET    EHN              8
HETNAM     EHN ETHANE
FORMUL      EHN    C2 H6

RESIDUE   EHP     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OH
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH     2 CE2  HOH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HOH    1 OH
END   
HET    EHP             24
HETNAM     EHP 3-HYDROXYPHENYLALANINE
FORMUL      EHP    C9 H11 N1 O3

RESIDUE   EI1     33
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      CAK    4 CAA  CAP HAK1 HAK2
CONECT      CAP    3 CAK  CAR  NAS
CONECT      CAR    3 CAP  CAJ  CAQ
CONECT      CAJ    3 CAR  CAN  HAJ
CONECT      CAN    3 CAJ  OAC  CAH
CONECT      OAC    2 CAN HOAC
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  NAL
CONECT      NAL    2 CAQ  NAS
CONECT      NAS    3 CAP  NAL  CAO
CONECT      CAO    3 NAS  CAF  CAG
CONECT      CAF    3 CAO  CAD  HAF
CONECT      CAD    3 CAF  CAM  HAD
CONECT      CAM    3 CAD  OAB  CAE
CONECT      OAB    2 CAM HOAB
CONECT      CAE    3 CAM  CAG  HAE
CONECT      CAG    3 CAO  CAE  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    EI1             33
HETNAM     EI1 3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL
FORMUL      EI1    C15 H14 N2 O2

RESIDUE   EIC     52
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H1O1
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H1O1    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO2    1 O2
END   
HET    EIC             52
HETSYN     EIC 9,12-LINOLEIC ACID
HETNAM     EIC LINOLEIC ACID
FORMUL      EIC    C18 H32 O2

RESIDUE   EIM     78
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C1   C5   C9   C20
CONECT      C7     4 C5   C8   O31  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C6   C8   C19  H9
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  O22  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  O21  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  H18 H18A
CONECT      C19    4 C9   C23  C24  H19
CONECT      C20    4 C6   H20 H20A H20B
CONECT      O21    2 C16 HO21
CONECT      O22    2 C14 HO22
CONECT      C23    4 C19  H23 H23A H23B
CONECT      C24    4 C19  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C29  O30
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      O30    2 C27 HO30
CONECT      O31    2 C7   C33
CONECT      C33    4 O31  H33 H33A H33B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HO30    1 O30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    EIM             78
HETNAM     EIM (1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy
HETNAM   2 EIM -6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7
HETNAM   3 EIM -hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene
HETNAM   4 EIM -cyclohexane-1,3-diol
FORMUL      EIM    C28 H46 O4

RESIDUE   EIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
END   
HET    EIN             48
HETNAM     EIN (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 EIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      EIN    C17 H22 N1 O6 P1 S1

RESIDUE   EIP     29
CONECT      O1     2 P4   HO1
CONECT      O2     2 P4   HO2
CONECT      O3     1 P4
CONECT      P4     4 O1   O2   O3   O5
CONECT      O5     2 P4   P8
CONECT      O6     2 P8   HO6
CONECT      O7     1 P8
CONECT      P8     4 O5   O6   O7   O9
CONECT      O9     2 P8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  O15 H131 H132
CONECT      C14    4 C12 H141 H142 H143
CONECT      O15    2 C13  H15
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
xxCONECT      HO6    1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 O15
END   
HET    EIP             29
HETNAM     EIP 4-HYDROXY-3-METHYL BUTYL DIPHOSPHATE
FORMUL      EIP    C5 H14 O8 P2

RESIDUE   EIS    118
CONECT      C43    4 O    C44  O6   H1
CONECT      O      2 C43  C
CONECT      C44    4 C43  O3   C45  H2
CONECT      O3     2 C44  H3
CONECT      C45    4 C44  C46  O4   H4
CONECT      C46    4 C45  O5   C47  H5
CONECT      O5     2 C46  H6
CONECT      C47    4 C46  C48  O6   H7
CONECT      C48    4 C47  O7   H8   H9
CONECT      O7     2 C48  H10
CONECT      O6     2 C43  C47
CONECT      O1     2 C2   H11
CONECT      C2     4 O1   C1   C3   H12
CONECT      C1     4 C2   N    C    H13
CONECT      N      3 C1   C18  H14
CONECT      C      4 O    C1   H15  H16
CONECT      C3     3 C2   C4   H17
CONECT      C4     3 C3   C5   H20
CONECT      C5     4 C4   C6   H21  H22
CONECT      C6     4 C5   C7   H23  H24
CONECT      C7     4 C6   C8   H25  H26
CONECT      C8     4 C7   C9   H27  H28
CONECT      C9     4 C8   C10  H29  H30
CONECT      C10    4 C9   C11  H31  H32
CONECT      C11    4 C10  C12  H33  H34
CONECT      C12    4 C11  C13  H35  H36
CONECT      C13    4 C12  C14  H37  H38
CONECT      C14    4 C13  C15  H39  H40
CONECT      C15    4 C14  C16  H41  H42
CONECT      C16    4 C15  C17  H43  H44
CONECT      C17    4 C16  H45  H46  H47
CONECT      C29    4 C28  H48  H49  H50
CONECT      C28    4 C29  C27  H51  H52
CONECT      C27    4 C28  C26  H53  H54
CONECT      C26    4 C27  C25  H55  H56
CONECT      C25    4 C26  C24  H57  H58
CONECT      C24    4 C25  C23  H59  H60
CONECT      C23    4 C24  C22  H61  H62
CONECT      C22    4 C23  C21  H63  H64
CONECT      C21    4 C22  C20  H65  H66
CONECT      C20    4 C21  C19  H67  H68
CONECT      C19    4 C20  C18  H69  H70
CONECT      C18    3 N    C19  O2
CONECT      O2     1 C18
CONECT      S      4 O4   O10  O9   O8
CONECT      O4     2 C45  S
CONECT      O10    2 S    H18
CONECT      O9     1 S
CONECT      O8     1 S
CONECT      H1     1 C43
CONECT      H2     1 C44
CONECT      H3     1 O3
CONECT      H4     1 C45
CONECT      H5     1 C46
CONECT      H6     1 O5
CONECT      H7     1 C47
CONECT      H8     1 C48
CONECT      H9     1 C48
CONECT      H10    1 O7
CONECT      H11    1 O1
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 N
CONECT      H15    1 C
CONECT      H16    1 C
CONECT      H17    1 C3
CONECT      H20    1 C4
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C8
CONECT      H28    1 C8
CONECT      H29    1 C9
CONECT      H30    1 C9
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H35    1 C12
CONECT      H36    1 C12
CONECT      H37    1 C13
CONECT      H38    1 C13
CONECT      H39    1 C14
CONECT      H40    1 C14
CONECT      H41    1 C15
CONECT      H42    1 C15
CONECT      H43    1 C16
CONECT      H44    1 C16
CONECT      H45    1 C17
CONECT      H46    1 C17
CONECT      H47    1 C17
CONECT      H48    1 C29
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C28
CONECT      H52    1 C28
CONECT      H53    1 C27
CONECT      H54    1 C27
CONECT      H55    1 C26
CONECT      H56    1 C26
CONECT      H57    1 C25
CONECT      H58    1 C25
CONECT      H59    1 C24
CONECT      H60    1 C24
CONECT      H61    1 C23
CONECT      H62    1 C23
CONECT      H63    1 C22
CONECT      H64    1 C22
CONECT      H65    1 C21
CONECT      H66    1 C21
CONECT      H67    1 C20
CONECT      H68    1 C20
CONECT      H69    1 C19
CONECT      H70    1 C19
CONECT      H18    1 O10
END   
HET    EIS            118
HETNAM     EIS N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyr
HETNAM   2 EIS anosyl)oxy]octadec-4-en-2-yl}dodecanamide
FORMUL      EIS    C36 H69 N1 O11 S1

RESIDUE   EIT     50
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  ND' HC'1 HC'2
CONECT      ND'    3 CC'  CE'  CH'
CONECT      CE'    3 ND'  NF'  HE'
CONECT      NF'    2 CE'  CG'
CONECT      CG'    3 NF'  CH'  HG'
CONECT      CH'    3 ND'  CG'  HH'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT      HE'    1 CE'
CONECT      HG'    1 CG'
CONECT      HH'    1 CH'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    EIT             50
HETSYN     EIT 2'-O-[1-ETHYL-1H-IMIDAZOL)] THYMIDINE-5'-MONOPHOSPHATE
HETNAM     EIT ((3R,4R,5R)-4-(2-(1H-IMIDAZOL-1-YL)ETHOXY)-3-HYDROXY-5-
HETNAM   2 EIT (5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETR
HETNAM   3 EIT AHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      EIT    C15 H21 N4 O9 P1

RESIDUE   EJ4     57
CONECT      CAB    3 CAC  CAZ  OAA
CONECT      CAC    3 CAB  CAW  OAD
CONECT      CAE    4 CAF  CAV  OAD  H1
CONECT      CAF    3 CAE  CAG  NAN
CONECT      CAG    3 CAF  CAH  CAO
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  CAK  H3
CONECT      CAK    3 CAJ  CAL  H4
CONECT      CAL    3 CAK  CAM  H5
CONECT      CAM    3 CAH  CAL  NAN
CONECT      CAO    4 CAG  CAP  H6   H7
CONECT      CAP    4 CAO  CAR  CAV  OAQ
CONECT      CAR    4 CAP  NAS  CBA  H8
CONECT      CAT    4 CAU  NAS  H9   H10
CONECT      CAU    4 CAT  CAV  H11  H12
CONECT      CAV    4 CAE  CAP  CAU  CAW
CONECT      CAW    3 CAC  CAV  CAX
CONECT      CAX    3 CAW  CAY  CBA
CONECT      CAY    3 CAX  CAZ  H13
CONECT      CAZ    3 CAB  CAY  H14
CONECT      NAN    3 CAF  CAM  H15
CONECT      NAS    3 CAR  CAT  CBB
CONECT      OAA    2 CAB  H17
CONECT      OAD    2 CAC  CAE
CONECT      OAQ    2 CAP  H18
CONECT      CBA    4 CAR  CAX  H19  H20
CONECT      CBB    4 NAS  CBC  H21  H22
CONECT      CBC    4 CBB  CBD  CBE  H23
CONECT      CBD    4 CBC  CBE  H24  H25
CONECT      CBE    4 CBC  CBD  H26  H27
CONECT      H1     1 CAE
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAO
CONECT      H7     1 CAO
CONECT      H8     1 CAR
CONECT      H9     1 CAT
CONECT      H10    1 CAT
CONECT      H11    1 CAU
CONECT      H12    1 CAU
CONECT      H13    1 CAY
CONECT      H14    1 CAZ
CONECT      H15    1 NAN
CONECT      H17    1 OAA
CONECT      H18    1 OAQ
CONECT      H19    1 CBA
CONECT      H20    1 CBA
CONECT      H21    1 CBB
CONECT      H22    1 CBB
CONECT      H23    1 CBC
CONECT      H24    1 CBD
CONECT      H25    1 CBD
CONECT      H26    1 CBE
CONECT      H27    1 CBE
END   
HET    EJ4             57
HETSYN     EJ4 Naltrindole
HETNAM     EJ4 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-
HETNAM   2 EJ4 hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]ca
HETNAM   3 EJ4 rbazole-1,8a(9H)-diol
FORMUL      EJ4    C26 H26 N2 O3

RESIDUE   EJ5     36
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAR    3 CAH  CAO  CAI
CONECT      CAO    3 CAR  OAD  OAB
CONECT      OAD    2 CAO HOAD
CONECT      OAB    1 CAO
CONECT      CAI    3 CAR  CAG  HAI
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAQ    3 CAF  CAG  CAK
CONECT      CAK    4 CAQ  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAL  HAJ HAJA
CONECT      CAL    4 CAJ  CAT  HAL  H13
CONECT      CAT    3 CAL  CAS  CAU
CONECT      CAS    3 CAT  OAE  NAM
CONECT      OAE    2 CAS  H14
CONECT      NAM    2 CAS  CAP
CONECT      CAP    3 NAM  NAA  NAN
CONECT      NAA    3 CAP HNAA HNAB
CONECT      NAN    3 CAP  CAU HNAN
CONECT      CAU    3 CAT  NAN  OAC
CONECT      OAC    1 CAU
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAI    1 CAI
CONECT      H13    1 CAL
CONECT      H14    1 OAE
CONECT     HNAN    1 NAN
END   
HET    EJ5             36
HETNAM     EJ5 4-[3-(2-amino-4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl
HETNAM   2 EJ5 )propyl]benzoic acid
FORMUL      EJ5    C14 H15 N3 O4

RESIDUE   EJT     87
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   CE
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      CX1    4 OX1  CX2  OX5 HCX1
CONECT      OX1    2 CX1  CXE
CONECT      CX2    4 CX1  OX2  CX3 HCX2
CONECT      OX2    2 CX2 HOX2
CONECT      CX3    4 CX2  OX3  CX4 HCX3
CONECT      OX3    2 CX3 HOX3
CONECT      CX4    4 CX3  OX4  CX5 HCX4
CONECT      OX4    2 CX4 HOX4
CONECT      CX5    4 CX4  OX5  CX6 HCX5
CONECT      OX5    2 CX1  CX5
CONECT      CX6    4 CX5  OX6 HX61 HX62
CONECT      OX6    2 CX6 HOX6
CONECT      CB     4 NZ   CF  HCB1 HCB2
CONECT      NZ     2 CB   NZ2
CONECT      NZ2    2 NZ   NZ3
CONECT      NZ3    1 NZ2
CONECT      CF     3 CB   CD1  CD2
CONECT      CD1    3 CF   CE1 HCD1
CONECT      CE1    3 CD1  CZ   C
CONECT      CD2    3 CF   CE2 HCD2
CONECT      CE2    3 CD2  CZ   CX
CONECT      CZ     3 CE1  CE2  HCZ
CONECT      C      3 CE1  O    N
CONECT      O      1 C
CONECT      N      3 C    CG   HN
CONECT      CG     4 N    CD  HCG1 HCG2
CONECT      CD     4 CG   CE  HCDA HCDB
CONECT      CE     4 O1   CD  HCE1 HCE2
CONECT      CX     3 CE2  OX   NX
CONECT      OX     1 CX
CONECT      NX     3 CX   CXG  HNX
CONECT      CXG    4 NX   CXD HXG1 HXG2
CONECT      CXD    4 CXG  CXE HXD1 HXD2
CONECT      CXE    4 OX1  CXD HXE1 HXE2
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
CONECT     HCX1    1 CX1
CONECT     HCX2    1 CX2
CONECT     HOX2    1 OX2
CONECT     HCX3    1 CX3
CONECT     HOX3    1 OX3
CONECT     HCX4    1 CX4
CONECT     HOX4    1 OX4
CONECT     HCX5    1 CX5
CONECT     HX61    1 CX6
CONECT     HX62    1 CX6
CONECT     HOX6    1 OX6
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT      HCZ    1 CZ
CONECT      HN     1 N
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCDA    1 CD
CONECT     HCDB    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HNX    1 NX
CONECT     HXG1    1 CXG
CONECT     HXG2    1 CXG
CONECT     HXD1    1 CXD
CONECT     HXD2    1 CXD
CONECT     HXE1    1 CXE
CONECT     HXE2    1 CXE
END   
HET    EJT             87
HETNAM     EJT 1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZ
HETNAM   2 EJT IDO-BENZENE
FORMUL      EJT    C27 H41 N5 O14

RESIDUE   EJZ     17
CONECT      O1     1 C1
CONECT      C1     3 O1   O4   C2
CONECT      O4     2 C1   H3
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   N3   C5
CONECT      N3     3 C3   O6   O5
CONECT      O6     1 N3
CONECT      O5     1 N3
CONECT      N1     3 C2   C4   HN1
CONECT      C4     3 N1   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     3 C3   N2   O3
CONECT      O3     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 O4
END   
HET    EJZ             17
HETSYN     EJZ 5 Nitroorotic Acid
HETNAM     EJZ 5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox
HETNAM   2 EJZ ylic acid
FORMUL      EJZ    C5 H3 N3 O6

RESIDUE   EK0     29
CONECT      CL     1 C1
CONECT      C1     3 CL   C6   C2
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H7   H6
CONECT      C11    4 C10  C12  H9   H8
CONECT      C12    4 C11  C13  H11  H10
CONECT      C13    4 C12  C8   H12  H13
CONECT      C8     3 C9   C13  N2
CONECT      N2     3 C8   N1   H1
CONECT      N1     2 C7   N2
CONECT      H5     1 C6
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H7     1 C10
CONECT      H6     1 C10
CONECT      H9     1 C11
CONECT      H8     1 C11
CONECT      H11    1 C12
CONECT      H10    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H1     1 N2
END   
HET    EK0             29
HETNAM     EK0 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole
FORMUL      EK0    C13 H13 Cl1 N2

RESIDUE   EK1     69
CONECT      N81    2 C82  C86
CONECT      C82    3 N81  N83  C98
CONECT      N83    2 C82  C84
CONECT      C84    3 N83  C85  H1
CONECT      C85    3 C84  C86  H2
CONECT      C86    3 N81  C85  H3
CONECT      C99    3 C98  C22  H4
CONECT      C98    3 C82  C99  C19
CONECT      C19    3 C98  C17  H5
CONECT      C17    3 C19  C87  H6
CONECT      C87    3 C17  C22  C97
CONECT      C22    3 C99  C87  H7
CONECT      C97    3 C87  O99  N99
CONECT      O99    1 C97
CONECT      N99    3 C97  C15  H28
CONECT      C15    4 N99  C8   H8   H29
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   O3   C10
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13  H9   H30
CONECT      C13    4 C12  C14  H10  H31
CONECT      C14    4 C13  H11  H12  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C6   H15
CONECT      C6     3 C11  C5   C7
CONECT      C5     4 C6   C2   H16  H17
CONECT      C2     4 C5   C3   C1   H18
CONECT      C3     4 C2   C4   H19  H20
CONECT      C4     3 C3   C51  C55
CONECT      C51    3 C4   C52  H21
CONECT      C52    3 C51  C53  H22
CONECT      C53    3 C52  C54  H23
CONECT      C54    3 C53  C55  H24
CONECT      C55    3 C4   C54  H25
CONECT      C7     3 C8   C6   H26
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H27
CONECT      H1     1 C84
CONECT      H2     1 C85
CONECT      H3     1 C86
CONECT      H4     1 C99
CONECT      H5     1 C19
CONECT      H6     1 C17
CONECT      H7     1 C22
CONECT      H8     1 C15
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C5
CONECT      H17    1 C5
CONECT      H18    1 C2
CONECT      H19    1 C3
CONECT      H20    1 C3
CONECT      H21    1 C51
CONECT      H22    1 C52
CONECT      H23    1 C53
CONECT      H24    1 C54
CONECT      H25    1 C55
CONECT      H26    1 C7
CONECT      H27    1 O2
CONECT      H28    1 N99
CONECT      H29    1 C15
CONECT      H30    1 C12
CONECT      H31    1 C13
END   
HET    EK1             69
HETNAM     EK1 (2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzo
HETNAM   2 EK1 yl]amino}methyl)phenyl]propanoic acid
FORMUL      EK1    C31 H31 N3 O4

RESIDUE   EK2     42
CONECT      O1     1 C14
CONECT      C14    3 O1   N4   C12
CONECT      N4     3 C14  C18  C15
CONECT      C18    4 N4   C17  H16  H15
CONECT      C17    4 C18  O2   H14  H13
CONECT      O2     2 C17  C16
CONECT      C16    4 O2   C15  H11  H12
CONECT      C15    4 N4   C16  H10  H9
CONECT      C12    3 C14  C11  N3
CONECT      C11    3 C12  C10  H7
CONECT      N3     3 C12  C13  H2
CONECT      C13    3 N3   C10  H8
CONECT      C10    3 C11  C13  C9
CONECT      C9     3 C10  N2   C7
CONECT      N2     3 C9   N1   H1
CONECT      N1     2 N2   C8
CONECT      C8     3 N1   C7   H6
CONECT      C7     3 C9   C8   C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL2  C6
CONECT      CL2    1 C5
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H14    1 C17
CONECT      H13    1 C17
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H10    1 C15
CONECT      H9     1 C15
CONECT      H7     1 C11
CONECT      H2     1 N3
CONECT      H8     1 C13
CONECT      H1     1 N2
CONECT      H6     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C6
END   
HET    EK2             42
HETNAM     EK2 {4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2
HETNAM   2 EK2 -yl}(morpholin-4-yl)methanone
FORMUL      EK2    C18 H16 Cl2 N4 O2

RESIDUE   EK3     46
CONECT      F      1 C1
CONECT      C1     3 F    C6   C2
CONECT      C6     3 C1   C5   H5
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C8   C10
CONECT      C8     3 C9   N2   H6
CONECT      N2     3 C8   N1   H1
CONECT      N1     2 C7   N2
CONECT      C10    3 C9   C14  C11
CONECT      C14    3 C10  C13  H9
CONECT      C13    3 C14  N3   H8
CONECT      N3     2 C13  C12
CONECT      C12    3 N3   C11  N4
CONECT      C11    3 C10  C12  H7
CONECT      N4     3 C12  C15  H10
CONECT      C15    4 N4   C20  C16  H11
CONECT      C20    4 C15  C19  H20  H21
CONECT      C19    4 C20  C18  H19  H18
CONECT      C18    4 C19  C17  H17  H16
CONECT      C17    4 C18  C16  H15  H14
CONECT      C16    4 C15  C17  H13  H12
CONECT      H5     1 C6
CONECT      H4     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C8
CONECT      H1     1 N2
CONECT      H9     1 C14
CONECT      H8     1 C13
CONECT      H7     1 C11
CONECT      H10    1 N4
CONECT      H11    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C19
CONECT      H17    1 C18
CONECT      H16    1 C18
CONECT      H15    1 C17
CONECT      H14    1 C17
CONECT      H13    1 C16
CONECT      H12    1 C16
END   
HET    EK3             46
HETNAM     EK3 N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyri
HETNAM   2 EK3 din-2-amine
FORMUL      EK3    C20 H21 F1 N4

RESIDUE   EK4     51
CONECT      O1     1 C15
CONECT      C15    3 O1   N4   C13
CONECT      N4     3 C15  C16  H11
CONECT      C16    4 N4   C18  C17  H3
CONECT      C18    3 C16  C23  C19
CONECT      C23    3 C18  C22  H19
CONECT      C22    3 C23  C21  H18
CONECT      C21    3 C22  C20  H17
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C18  C20  H15
CONECT      C17    4 C16  O2   H12  H13
CONECT      O2     2 C17  H14
CONECT      C13    3 C15  C12  N3
CONECT      C12    3 C13  C11  H9
CONECT      N3     3 C13  C14  H2
CONECT      C14    3 N3   C11  H10
CONECT      C11    3 C12  C14  C10
CONECT      C10    3 C11  N2   C8
CONECT      N2     3 C10  N1   H1
CONECT      N1     2 N2   C9
CONECT      C9     3 N1   C8   H8
CONECT      C8     3 C10  C9   C4
CONECT      C4     3 C8   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   C1
CONECT      C1     4 C2   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H11    1 N4
CONECT      H3     1 C16
CONECT      H19    1 C23
CONECT      H18    1 C22
CONECT      H17    1 C21
CONECT      H16    1 C20
CONECT      H15    1 C19
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 O2
CONECT      H9     1 C12
CONECT      H2     1 N3
CONECT      H10    1 C14
CONECT      H1     1 N2
CONECT      H8     1 C9
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EK4             51
HETNAM     EK4 N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluorometh
HETNAM   2 EK4 yl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
FORMUL      EK4    C23 H19 F3 N4 O2

RESIDUE   EK5     49
CONECT      O1     1 C14
CONECT      C14    3 O1   N4   C12
CONECT      N4     3 C14  C15  H10
CONECT      C15    4 N4   C16  H12  H11
CONECT      C16    3 C15  C23  C17
CONECT      C23    3 C16  C22  H19
CONECT      C22    3 C23  C21  H18
CONECT      C21    3 C22  O2   C18
CONECT      O2     2 C21  C20
CONECT      C20    4 O2   C19  H17  H16
CONECT      C19    4 C20  C18  H15  H14
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C16  C18  H13
CONECT      C12    3 C14  C11  N3
CONECT      C11    3 C12  C10  H8
CONECT      N3     3 C12  C13  H2
CONECT      C13    3 N3   C10  H9
CONECT      C10    3 C11  C13  C9
CONECT      C9     3 C10  N2   C7
CONECT      N2     3 C9   N1   H1
CONECT      N1     2 N2   C8
CONECT      C8     3 N1   C7   H7
CONECT      C7     3 C9   C8   C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   CL
CONECT      CL     1 C1
CONECT      H10    1 N4
CONECT      H12    1 C15
CONECT      H11    1 C15
CONECT      H19    1 C23
CONECT      H18    1 C22
CONECT      H17    1 C20
CONECT      H16    1 C20
CONECT      H15    1 C19
CONECT      H14    1 C19
CONECT      H13    1 C17
CONECT      H8     1 C11
CONECT      H2     1 N3
CONECT      H9     1 C13
CONECT      H1     1 N2
CONECT      H7     1 C8
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    EK5             49
HETNAM     EK5 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1
HETNAM   2 EK5 -benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
FORMUL      EK5    C23 H19 Cl1 N4 O2

RESIDUE   EK6     65
CONECT      CL2    1 C27
CONECT      C27    3 CL2  C6   C26
CONECT      C6     3 C27  C5   C7
CONECT      C5     4 C6   N1   H1   H2
CONECT      N1     3 C5   C4   H3
CONECT      C4     4 N1   C3   H5   H6
CONECT      C3     3 C4   O2   O1
CONECT      O2     1 C3
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H7   H8
CONECT      C1     4 C2   H9   H10  H11
CONECT      C26    3 C27  C9   H12
CONECT      C9     3 C26  C8   C10
CONECT      C8     3 C9   C7   H13
CONECT      C7     3 C6   C8   H14
CONECT      C10    3 C9   C12  C11
CONECT      C12    3 C10  N3   C13
CONECT      N3     3 C12  N2   H15
CONECT      N2     2 N3   C11
CONECT      C11    3 C10  N2   H16
CONECT      C13    3 C12  C25  C14
CONECT      C25    3 C13  C15  H17
CONECT      C15    3 C25  N4   C16
CONECT      N4     3 C15  C14  H18
CONECT      C14    3 C13  N4   H19
CONECT      C16    3 C15  O3   N5
CONECT      O3     1 C16
CONECT      N5     3 C16  C17  H20
CONECT      C17    4 N5   C18  C19  H21
CONECT      C18    4 C17  O4   H22  H23
CONECT      O4     2 C18  H24
CONECT      C19    3 C17  C24  C20
CONECT      C24    3 C19  C23  H25
CONECT      C23    3 C24  CL1  C22
CONECT      CL1    1 C23
CONECT      C22    3 C23  F    C21
CONECT      F      1 C22
CONECT      C21    3 C22  C20  H26
CONECT      C20    3 C19  C21  H27
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 N1
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C1
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C26
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 N3
CONECT      H16    1 C11
CONECT      H17    1 C25
CONECT      H18    1 N4
CONECT      H19    1 C14
CONECT      H20    1 N5
CONECT      H21    1 C17
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 O4
CONECT      H25    1 C24
CONECT      H26    1 C21
CONECT      H27    1 C20
END   
HET    EK6             65
HETNAM     EK6 ethyl N-{2-chloro-4-[5-(5-{[(1S)-1-(3-chloro-4-fluoroph
HETNAM   2 EK6 enyl)-2-hydroxyethyl]carbamoyl}-1H-pyrrol-3-yl)-1H-pyra
HETNAM   3 EK6 zol-4-yl]benzyl}glycinate
FORMUL      EK6    C27 H26 Cl2 F1 N5 O4

RESIDUE   EK7     43
CONECT      N5     1 C19
CONECT      C19    2 N5   C1
CONECT      C1     3 C19  C2   S
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   C8   H4   H5
CONECT      C8     4 C9   C7   H2   H3
CONECT      C7     3 C8   C4   C6
CONECT      C4     3 C7   C3   N1
CONECT      C3     3 C2   C4   C16
CONECT      C16    3 C3   N4   S
CONECT      N4     3 C16  C18  C17
CONECT      C18    4 N4   H16  H15  H17
CONECT      C17    4 N4   H14  H12  H13
CONECT      S      2 C1   C16
CONECT      C6     3 C7   N2   H1
CONECT      N2     2 C6   C5
CONECT      C5     3 N2   N1   N3
CONECT      N1     2 C4   C5
CONECT      N3     3 C5   C10  H6
CONECT      C10    3 N3   C15  C11
CONECT      C15    3 C10  C14  H11
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  O    C11
CONECT      O      2 C12  H8
CONECT      C11    3 C10  C12  H7
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H16    1 C18
CONECT      H15    1 C18
CONECT      H17    1 C18
CONECT      H14    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H1     1 C6
CONECT      H6     1 N3
CONECT      H11    1 C15
CONECT      H10    1 C14
CONECT      H9     1 C13
CONECT      H8     1 O
CONECT      H7     1 C11
END   
HET    EK7             43
HETNAM     EK7 9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydr
HETNAM   2 EK7 othieno[3,4-h]quinazoline-7-carbonitrile
FORMUL      EK7    C19 H17 N5 O1 S1

RESIDUE   EK8     76
CONECT      N89    3 C80  C84  C98
CONECT      C80    4 N89  C81  H1   H2
CONECT      C81    4 C80  C82  H3   H4
CONECT      C82    4 C81  C83  H5   H6
CONECT      C83    4 C82  C84  H7   H8
CONECT      C84    4 N89  C83  H9   H10
CONECT      C99    3 C98  C22  H11
CONECT      C98    3 N89  C99  C19
CONECT      C19    3 C98  C17  H12
CONECT      C17    3 C19  C87  H13
CONECT      C87    3 C17  C22  C97
CONECT      C22    3 C99  C87  H14
CONECT      C97    3 C87  O99  N99
CONECT      O99    1 C97
CONECT      N99    3 C97  C15  H15
CONECT      C15    4 N99  C8   H16  H17
CONECT      C8     3 C15  C9   C7
CONECT      C9     3 C8   O3   C10
CONECT      O3     2 C9   C12
CONECT      C12    4 O3   C13  H18  H19
CONECT      C13    4 C12  C14  H20  H21
CONECT      C14    4 C13  H22  H23  H24
CONECT      C10    3 C9   C11  H25
CONECT      C11    3 C10  C6   H26
CONECT      C6     3 C11  C5   C7
CONECT      C5     4 C6   C2   H27  H28
CONECT      C2     4 C5   C3   C1   H29
CONECT      C3     4 C2   C4   H30  H31
CONECT      C4     3 C3   C51  C55
CONECT      C51    3 C4   C52  H32
CONECT      C52    3 C51  C53  H33
CONECT      C53    3 C52  C54  H34
CONECT      C54    3 C53  C55  H35
CONECT      C55    3 C4   C54  H36
CONECT      C7     3 C8   C6   H37
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H38
CONECT      H1     1 C80
CONECT      H2     1 C80
CONECT      H3     1 C81
CONECT      H4     1 C81
CONECT      H5     1 C82
CONECT      H6     1 C82
CONECT      H7     1 C83
CONECT      H8     1 C83
CONECT      H9     1 C84
CONECT      H10    1 C84
CONECT      H11    1 C99
CONECT      H12    1 C19
CONECT      H13    1 C17
CONECT      H14    1 C22
CONECT      H15    1 N99
CONECT      H16    1 C15
CONECT      H17    1 C15
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C5
CONECT      H28    1 C5
CONECT      H29    1 C2
CONECT      H30    1 C3
CONECT      H31    1 C3
CONECT      H32    1 C51
CONECT      H33    1 C52
CONECT      H34    1 C53
CONECT      H35    1 C54
CONECT      H36    1 C55
CONECT      H37    1 C7
CONECT      H38    1 O2
END   
HET    EK8             76
HETNAM     EK8 (2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}m
HETNAM   2 EK8 ethyl)-4-propoxyphenyl]propanoic acid
FORMUL      EK8    C32 H38 N2 O4

RESIDUE   EK9     52
CONECT      O2     1 C3
CONECT      C3     3 O2   N1   C4
CONECT      N1     3 C3   C2   H6
CONECT      C2     4 N1   C19  C1   H1
CONECT      C19    3 C2   C24  C20
CONECT      C24    3 C19  C23  H22
CONECT      C23    3 C24  C22  H21
CONECT      C22    3 C23  C21  H20
CONECT      C21    3 C22  C20  H19
CONECT      C20    3 C19  C21  H18
CONECT      C1     4 C2   O1   H4   H5
CONECT      O1     2 C1   H3
CONECT      C4     3 C3   C7   N2
CONECT      C7     3 C4   C6   H8
CONECT      C6     3 C7   C5   C8
CONECT      C5     3 C6   N2   H7
CONECT      N2     3 C4   C5   H2
CONECT      C8     3 C6   C11  N3
CONECT      C11    3 C8   C12  C10
CONECT      C12    4 C11  H12  H10  H11
CONECT      C10    3 C11  N4   H9
CONECT      N4     2 C10  C9
CONECT      C9     3 N4   N3   C13
CONECT      N3     2 C8   C9
CONECT      C13    3 C9   C18  C14
CONECT      C18    3 C13  C17  H17
CONECT      C17    3 C18  C16  H16
CONECT      C16    3 C17  C15  H15
CONECT      C15    3 C16  C14  H14
CONECT      C14    3 C13  C15  H13
CONECT      H6     1 N1
CONECT      H1     1 C2
CONECT      H22    1 C24
CONECT      H21    1 C23
CONECT      H20    1 C22
CONECT      H19    1 C21
CONECT      H18    1 C20
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H3     1 O1
CONECT      H8     1 C7
CONECT      H7     1 C5
CONECT      H2     1 N2
CONECT      H12    1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H9     1 C10
CONECT      H17    1 C18
CONECT      H16    1 C17
CONECT      H15    1 C16
CONECT      H14    1 C15
CONECT      H13    1 C14
END   
HET    EK9             52
HETNAM     EK9 N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpy
HETNAM   2 EK9 rimidin-4-yl)-1H-pyrrole-2-carboxamide
FORMUL      EK9    C24 H22 N4 O2

RESIDUE   EKB     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N1E
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C1K
CONECT      C5     3 C4   C6   C1H
CONECT      C6     3 N1   C5   N1F
CONECT      C1A    4 C1K  H1A H1AA H1AB
CONECT      C1B    4 O1O  H1B H1BA H1BB
CONECT      C1C    4 O1P  H1C H1CA H1CB
CONECT      C1D    4 O1Q  H1D H1DA H1DB
CONECT      N1E    3 C2  HN1E HN1A
CONECT      N1F    3 C6  HN1F HN1B
CONECT      C1G    2 C1H  C1L
CONECT      C1H    2 C5   C1G
CONECT      C1I    3 C1S  C1V  H1I
CONECT      C1J    3 C1S  C1W  H1J
CONECT      C1K    4 C4   C1A  H1K H1KA
CONECT      C1L    4 C1G  C1S  H1L H1LA
CONECT      O1O    2 C1B  C1V
CONECT      O1P    2 C1C  C1W
CONECT      O1Q    2 C1D  C1Y
CONECT      C1S    3 C1I  C1J  C1L
CONECT      C1V    3 C1I  O1O  C1Y
CONECT      C1W    3 C1J  O1P  C1Y
CONECT      C1Y    3 O1Q  C1V  C1W
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT     HN1E    1 N1E
CONECT     HN1A    1 N1E
CONECT     HN1F    1 N1F
CONECT     HN1B    1 N1F
CONECT      H1I    1 C1I
CONECT      H1J    1 C1J
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
END   
HET    EKB             47
HETNAM     EKB 6-ethyl-5-[3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]pyr
HETNAM   2 EKB imidine-2,4-diamine
FORMUL      EKB    C18 H22 N4 O3

RESIDUE   EKE     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      C      4 CA   O    CMK  H
CONECT      O      2 C    HO
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      H      1 C
CONECT      HO     1 O
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
END   
HET    EKE             23
HETSYN     EKE EPISULFIDE METHYLGLUTAMATE
HETNAM     EKE (4S,5R)-4-AMINO-5-HYDROXYHEXANOIC ACID
FORMUL      EKE    C6 H13 N1 O3

RESIDUE   EKO     39
CONECT      O      2 CB   CB2
CONECT      CL1    1 CD1
CONECT      CL2    1 CZ
CONECT      CL3    1 CZ2
CONECT      CB     4 O    CG   CB3  HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CL2  CE1  CE2
CONECT      CB2    4 O    CG2  HB2 HB2A
CONECT      CB3    4 CB   CG4  HB3 HB3A
CONECT      CD1    3 CL1  CG   CE1
CONECT      ND1    2 CE5  CG4
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD3    3 CE3  CG2  HD3
CONECT      CD4    3 CE4  CG2  HD4
CONECT      CD5    3 NE2  CG4  HD5
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      NE2    3 CD5  CE5 HNE2
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CE5    3 ND1  NE2  HE5
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CG4    3 CB3  ND1  CD5
CONECT      CZ2    3 CL3  CE3  CE4
CONECT      HB     1 CB
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HNE2    1 NE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
END   
HET    EKO             39
HETNAM     EKO 4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)e
HETNAM   2 EKO thyl]-1H-imidazole
FORMUL      EKO    C18 H15 Cl3 N2 O1

RESIDUE    EL     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C5   C8   C14
CONECT      C10    3 C8   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  C16
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C12  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 C13  N18  H19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 N18
CONECT      H19    1 C19
END   
HET    EL              34
HETNAM     EL  ELLIPTICINE
FORMUL      EL     C17 H15 N2 1+

RESIDUE   EL3     39
CONECT      CAI    4 CAO  CAM  HAI HAIA
CONECT      CAO    4 CAI  CAH  CAK  CAL
CONECT      CAH    4 CAO  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAM  HAG HAGA
CONECT      CAM    4 CAI  CAG  CAN  HAM
CONECT      CAN    4 CAM  CAC  CAD  CAJ
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      CAD    4 CAN  HAD HADA HADB
CONECT      CAJ    3 CAN  CAA  CAK
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAK    3 CAO  CAJ  CAE
CONECT      CAE    4 CAK  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAL  HAF HAFA
CONECT      CAL    4 CAO  CAF  CAB  HAL
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAL    1 CAL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    EL3             39
HETSYN     EL3 2,2,3,7R-tetramethyl-1R,8S-tricyclo-[6.2.1.0(4,8)]undec
HETSYN   2 EL3 -3-en
HETNAM     EL3 (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1
HETNAM   2 EL3 H-3a,6-methanoazulene
FORMUL      EL3    C15 H24

RESIDUE   ELA     54
CONECT      CA     4 C    C3   HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C3     4 CA   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HXT    1 OXT
END   
HET    ELA             54
HETNAM     ELA 9-OCTADECENOIC ACID
FORMUL      ELA    C18 H34 O2

RESIDUE   ELD     55
CONECT      C1     3 N1   O2   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ELD             55
HETSYN     ELD ELAIDOYLAMIDE
HETNAM     ELD (9E)-OCTADEC-9-ENAMIDE
FORMUL      ELD    C18 H35 N1 O1

RESIDUE   ELI     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C10
CONECT      C10    3 C3   O7   C15
CONECT      C11    3 C4   C14  O16
CONECT      C14    3 C11  C15  C17
CONECT      C15    3 C10  C14  C18
CONECT      O16    1 C11
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C23 H201 H202
CONECT      C23    4 C20  C26 H231 H232
CONECT      C26    4 C23  C43 H261 H262
CONECT      C43    3 C26  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HO45    1 O45
END   
HET    ELI             39
HETNAM     ELI 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANO
HETNAM   2 ELI IC ACID
FORMUL      ELI    C17 H18 O4

RESIDUE   ELJ     51
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   S1   N2
CONECT      N1     3 C1   C5   OS1
CONECT      C7     3 C8   C12  N2
CONECT      S1     2 C6   OS1
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C8   C10  H6
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C7   C11  H9
CONECT      C13    4 OS1  C14  C18  C19
CONECT      C14    4 OS1  C13  C15 H231
CONECT      C15    4 OS1  C14  C16 H211
CONECT      C16    4 OS1  C15  C17  C20
CONECT      C17    4 OS1  C16  C18 H221
CONECT      N2     3 C6   C7   H10
CONECT      C18    4 OS1  C13  C17  H24
CONECT      C19    4 C13  H14  H15  H16
CONECT      C20    4 C16  C21  C22  H17
CONECT      C21    4 C20  H18  H19  H20
CONECT      C22    4 C20  H21  H22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H10    1 N2
CONECT      CL1    1 OS1
CONECT     H211    1 C15
CONECT     H221    1 C17
CONECT     H231    1 C14
CONECT      H24    1 C18
END   
HET    ELJ             51
HETNAM     ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioam
HETNAM   2 ELJ ide)osmium(II)
FORMUL      ELJ    C22 H24 Cl1 N2 Os1 S1

RESIDUE   ELP     48
CONECT      C3     3 C2   C4   O1
CONECT      C2     3 C3   N1   C2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   HC6
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N2   H4A
CONECT      N2     2 C4A  C
CONECT      C      4 N2   CA1  CA2  P2
CONECT      CA1    4 C   HA11 HA12 HA13
CONECT      CA2    3 C    CB2  CB1
CONECT      P2     4 C    O6   O7   O8
CONECT      O6     1 P2
CONECT      O7     2 P2   HO7
CONECT      O8     2 P2   HO8
CONECT      O1     2 C3   HO1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD   HG2
CONECT      CD     3 CG2  CG1  HCD
CONECT      CG1    3 CD   CB1  HG1
CONECT      CB1    3 CA2  CG1  HB1
CONECT      HC6    1 C6
CONECT      H4A    1 C4A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      HO1    1 O1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      HB2    1 CB2
CONECT      HG2    1 CG2
CONECT      HCD    1 CD
CONECT      HG1    1 CG1
CONECT      HB1    1 CB1
END   
HET    ELP             48
HETNAM     ELP (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 ELP YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-PHENYLETHYLPHOSPHONI
HETNAM   3 ELP C ACID
FORMUL      ELP    C16 H20 N2 O8 P2

RESIDUE   ELV     54
CONECT      CAA    4 OAR  HAA HAAA HAAB
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAD    2 CAS HOAD
CONECT      OAE    1 CAZ
CONECT      OAF    2 CAP HOAF
CONECT      OAG    1 CAS
CONECT      FAH    1 CAU
CONECT     CLAI    1 CAT
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    3 CAX  CBB  HAN
CONECT      CAO    3 CAY  NBE  HAO
CONECT      CAP    4 OAF  CBD  HAP HAPA
CONECT      CAQ    4 CAV  CAW  HAQ HAQA
CONECT      OAR    2 CAA  CAX
CONECT      CAS    3 OAD  OAG  CAY
CONECT      CAT    3CLAI  CAK  CAU
CONECT      CAU    3 FAH  CAT  CAV
CONECT      CAV    3 CAL  CAQ  CAU
CONECT      CAW    3 CAM  CAQ  CAX
CONECT      CAX    3 CAN  OAR  CAW
CONECT      CAY    3 CAO  CAS  CAZ
CONECT      CAZ    3 OAE  CAY  CBA
CONECT      CBA    3 CAM  CAZ  CBB
CONECT      CBB    3 CAN  CBA  NBE
CONECT      CBC    4 CAB  CAC  CBD  HBC
CONECT      CBD    4 CAP  CBC  NBE  HBD
CONECT      NBE    3 CAO  CBB  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
END   
HET    ELV             54
HETSYN     ELV Elvitegravir, GS9137, JTK 303
HETNAM     ELV 6-(3-chloro-2-fluorobenzyl)-1-[(1S)-1-(hydroxymethyl)-2
HETNAM   2 ELV -methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-c
HETNAM   3 ELV arboxylic acid
FORMUL      ELV    C23 H23 Cl1 F1 N1 O5

RESIDUE   ELY     36
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ   CT1  HH1 HH1A
CONECT      CH2    4 NZ   CT2  HH2 HH2A
CONECT      CT1    4 CH1  HT1 HT1A HT1B
CONECT      CT2    4 CH2  HT2 HT2A HT2B
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT      HT1    1 CT1
CONECT     HT1A    1 CT1
CONECT     HT1B    1 CT1
CONECT      HT2    1 CT2
CONECT     HT2A    1 CT2
CONECT     HT2B    1 CT2
END   
HET    ELY             36
HETNAM     ELY N~6~,N~6~-diethyl-L-lysine
FORMUL      ELY    C10 H22 N2 O2

RESIDUE   EM1    125
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   N6   C7   H3
CONECT      C4     4 C2   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      N6     3 C3   C10  C11
CONECT      C7     4 C3   C12  C13  H7
CONECT      C8     4 C4   C14  H8   H8A
CONECT      O9     2 C4   C15
CONECT      C10    3 O5   N6   O16
CONECT      C11    4 N6   C17  H11 H11A
CONECT      C12    4 C7   H12 H12A H12B
CONECT      C13    3 C7   O18  C19
CONECT      C14    4 C8   H14 H14A H14B
CONECT      C15    3 O9   O20  C21
CONECT      O16    1 C10
CONECT      C17    4 C11  C84  H17 H17A
CONECT      O18    1 C13
CONECT      C19    4 C13  C23  C24  H19
CONECT      O20    1 C15
CONECT      C21    4 C15  C25  F25  C26
CONECT      C23    4 C19  H23 H23A H23B
CONECT      C24    4 C19  C28  H24 H24A
CONECT      C25    4 C21  H25 H25A H25B
CONECT      F25    1 C21
CONECT      C26    3 C21  O29  C30
CONECT      C28    4 C24  O32  C33  C34
CONECT      O29    1 C26
CONECT      C30    4 C26  C34  C35  H30
CONECT      O32    2 C28  C38
CONECT      C33    4 C28  H33 H33A H33B
CONECT      C34    4 C28  C30  O39  H34
CONECT      C35    4 C30  H35 H35A H35B
CONECT      C38    4 O32  H38 H38A H38B
CONECT      O39    2 C34  C42
CONECT      C42    4 O39  C44  O45  H42
CONECT      C44    4 C42  O48  C49  H44
CONECT      O45    2 C42  C50
CONECT      O48    2 C44 HO48
CONECT      C49    4 C44  N53  C54  H49
CONECT      C50    4 O45  C54  C55  H50
CONECT      N53    3 C49  C57  C58
CONECT      C54    4 C49  C50  H54 H54A
CONECT      C55    4 C50  H55 H55A H55B
CONECT      C57    4 N53  H57 H57A H57B
CONECT      C58    4 N53  H58 H58A H58B
CONECT      N71    3 C72 HN71 HN7A
CONECT      C72    3 N71  C73  C77
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  C78
CONECT      C77    3 C72  C76  H77
CONECT      C78    3 C76  C79  N82
CONECT      C79    3 C78  N80  H79
CONECT      N80    3 C79  N81  C83
CONECT      N81    2 N80  N82
CONECT      N82    2 C78  N81
CONECT      C83    4 N80  C84  H83 H83A
CONECT      C84    4 C17  C83  H84 H84A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     HO48    1 O48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT     HN71    1 N71
CONECT     HN7A    1 N71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H77    1 C77
CONECT      H79    1 C79
CONECT      H83    1 C83
CONECT     H83A    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
END   
HET    EM1            125
HETSYN     EM1 CEM-101
HETNAM     EM1 (3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophe
HETNAM   2 EM1 nyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-m
HETNAM   3 EM1 ethoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetr
HETNAM   4 EM1 adecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-
HETNAM   5 EM1 yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyr
HETNAM   6 EM1 anoside
FORMUL      EM1    C43 H65 F1 N6 O10

RESIDUE   EM7     34
CONECT      C13    4 N7  H131 H132 H133
CONECT      N7     3 C13  C12  H7
CONECT      C12    3 N7   O1   C5
CONECT      O1     1 C12
CONECT      C5     3 C12  N6   C4
CONECT      N6     2 C5   C2
CONECT      C4     3 C5   N8   N5
CONECT      N8     3 C4  H81N H82N
CONECT      N5     2 C4   C3
CONECT      C3     3 N5   C2   H3
CONECT      C2     3 N6   C3   C7
CONECT      C7     3 C2   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C6     3 C7   C11  H6
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C1
CONECT      C1     3 C9   N2   N1
CONECT      N2     2 C1   N3
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   N1
CONECT      N1     3 C1   N4   H1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H7     1 N7
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 N1
END   
HET    EM7             34
HETNAM     EM7 3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE
HETNAM   2 EM7 -2-CARBOXAMIDE
FORMUL      EM7    C13 H12 N8 O1

RESIDUE   EMA     40
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  C5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      C5'    4 PA   O5' H5'1 H5'2
CONECT      O5'    2 C5'  C4'
CONECT      C4'    4 O5'  C1' H4'1 H4'2
CONECT      C1'    4 C4'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    EMA             40
HETSYN     EMA 9-(2-PHOSPHONYLMETHOXYETHYL)ADENINE DIPHOSPHATE
HETNAM     EMA (ADENIN-9-YL-ETHOXYMETHYL)-HYDROXYPHOSPHINYL-DIPHOSPHAT
HETNAM   2 EMA E
FORMUL      EMA    C8 H14 N5 O10 P3

RESIDUE   EMB     16
CONECT      C1     4 C2   H13  H12  H11
CONECT      C2     4 C1   O1   H22  H21
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   H43  H42  H41
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 N1
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
END   
HET    EMB             16
HETNAM     EMB METHYL-CARBAMIC ACID ETHYL ESTER
FORMUL      EMB    C4 H9 N1 O2

RESIDUE   EMC      8
CONECT      HG     1 C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    EMC              8
HETNAM     EMC ETHYL MERCURY ION
FORMUL      EMC    C2 H5 Hg1 1+

RESIDUE   EMD     53
CONECT      S1     2 C2   C6
CONECT      C2     3 S1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   N4   H3
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     4 S1   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  N14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C11  C15  C18
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C10  C16 H171 H172
CONECT      C18    3 N14  O18  C19
CONECT      O18    1 C18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O21  C22
CONECT      O21    2 C21  C25
CONECT      C22    3 C21  O22  C23
CONECT      O22    2 C22  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 O21 H251 H252 H253
CONECT      C26    4 O22 H261 H262 H263
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    EMD             53
HETNAM     EMD 5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLI
HETNAM   2 EMD N-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE
FORMUL      EMD    C22 H23 N3 O4 S1

RESIDUE   EME     22
CONECT      C7     4 N2   H1   H2   H3
CONECT      N2     3 C7   CA   H4
CONECT      CA     4 N2   C    CB   H6
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CD   H9   H10
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   H11
CONECT      OXT    2 C    H12
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 N2
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG
CONECT      H11    1 OE1
CONECT      H12    1 OXT
END   
HET    EME             22
HETNAM     EME N-methyl-L-glutamic acid
FORMUL      EME    C6 H11 N1 O4

RESIDUE   EMF     33
CONECT      O9     1 C9
CONECT      C9     3 O9   O10  C8
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C8     4 C9   C14  C7   H8
CONECT      C14    4 C8   C7  H141 H142
CONECT      C7     4 C8   C14  C1   H7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C13
CONECT      C13    4 O3  H131 H132 H133
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O4
CONECT      O4     2 C4   HO4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO4    1 O4
END   
HET    EMF             33
HETNAM     EMF ethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropane
HETNAM   2 EMF carboxylate
FORMUL      EMF    C13 H16 O4

RESIDUE   EMH     70
CONECT      C4     3 C6   C2   H4
CONECT      C5     3 C6   C18  C3
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C2   C16
CONECT      C8     3 C7   C17  N9
CONECT      C10    3 C12  C11  N25
CONECT      C13    3 C15  C11  H13
CONECT      C15    3 C13  C14  C16
CONECT      C17    4 C8   C21  C22  C14
CONECT      C21    4 C17  H21 H21A H21B
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C26    4 C28  C27  N31  H26
CONECT      C28    4 C26  C30  H28 H28A
CONECT      N19    1 C18
CONECT      C18    2 C5   N19
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C3   C2   N9
CONECT      C2     3 C4   C7   C1
CONECT      N9     3 C8   C1   H9
CONECT      C14    3 C15  C17  C12
CONECT      C16    3 C7   C15  O20
CONECT      O20    1 C16
CONECT      C12    3 C10  C14  H12
CONECT      C11    3 C10  C13  C23
CONECT      C23    4 C24  C11  H23 H23A
CONECT      N25    3 C10  C29  C30
CONECT      C29    4 N25  C27  H29 H29A
CONECT      C27    4 C26  C29  H27 H27A
CONECT      C30    4 C28  N25  H30 H30A
CONECT      N31    3 C26  C32  C33
CONECT      C32    4 N31  C34  H32 H32A
CONECT      C34    4 C32  O36  H34 H34A
CONECT      O36    2 C34  C35
CONECT      C35    4 O36  C33  H35 H35A
CONECT      C33    4 N31  C35  H33 H33A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H9     1 N9
END   
HET    EMH             70
HETNAM     EMH 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-y
HETNAM   2 EMH l]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitr
HETNAM   3 EMH ile
FORMUL      EMH    C30 H34 N4 O2

RESIDUE   EMJ     47
CONECT      C2     3 C3   C7   O9
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   O10
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C2   C6   O11
CONECT      O8     1 C5
CONECT      O9     1 C2
CONECT      O10    2 C4   H2
CONECT      O11    2 C7   H3
CONECT      C12    4 C3   C13  H4   H25
CONECT      C13    4 C12  C14  H5   H26
CONECT      C14    4 C13  C15  H6   H7
CONECT      C15    4 C14  C16  H8   H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  C18  H12  H13
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  H16  H17
CONECT      C20    4 C19  C21  H18  H19
CONECT      C21    4 C20  C22  H20  H21
CONECT      C22    4 C21  H22  H23  H24
CONECT      H1     1 C6
CONECT      H2     1 O10
CONECT      H3     1 O11
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C12
CONECT      H26    1 C13
END   
HET    EMJ             47
HETNAM     EMJ 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
FORMUL      EMJ    C17 H26 O4

RESIDUE   EMK    162
CONECT      C1     3 C2   O70  O75
CONECT      F1     1 C84
CONECT      S1     4 C89  C92  O94  O95
CONECT      C2     4 C1   C3   C16  H2
CONECT      C3     4 C2   C4   O71  H3
CONECT      C4     4 C3   C5   C17  H4
CONECT      C5     4 C4   C6   O42  H5
CONECT      C6     4 C5   C7   C18  O72
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C19  H8
CONECT      C9     4 C8   N9   H9   H9A
CONECT      N9     3 C9   C12  C38
CONECT      C10    4 C21  O71  O78  H10
CONECT      C12    4 N9   C13  C20  H12
CONECT      C13    4 C12  C14  O73  H13
CONECT      C14    4 C13  C15  C23  O74
CONECT      C15    4 C14  C24  O75  H15
CONECT      C16    4 C2   H16 H16A H16B
CONECT      C17    4 C4   H17 H17A H17B
CONECT      C18    4 C6   H18 H18A H18B
CONECT      C19    4 C8   H19 H19A H19B
CONECT      C20    4 C12  H20 H20A H20B
CONECT      C21    4 C10  C26  H21 H21A
CONECT      C23    4 C14  H23 H23A H23B
CONECT      C24    4 C15  C25  H24 H351
CONECT      C25    4 C24  H25 H25A H381
CONECT      C26    4 C21  C28  C34  O76
CONECT      C28    4 C26  C30  O77  H28
CONECT      C30    4 C28  C32  O78  H30
CONECT      C32    4 C30  H32 H32A H32B
CONECT      C34    4 C26  H34 H34A H34B
CONECT      C35    4 O76  H35 H35A H35B
CONECT      C38    4 N9   H38 H38A H38B
CONECT      C39    4 C40  O41  O42  H39
CONECT      C40    4 C39  C43  O44  H40
CONECT      O41    2 C39  C47
CONECT      O42    2 C5   C39
CONECT      C43    4 C40  C45  N46  H43
CONECT      O44    2 C40 HO44
CONECT      C45    4 C43  C47  H45 H45A
CONECT      N46    3 C43  C50  C81
CONECT      C47    4 O41  C45  C48  H47
CONECT      C48    4 C47  H48 H48A H48B
CONECT      C50    4 N46  H50 H50A H50B
CONECT      O70    1 C1
CONECT      O71    2 C3   C10
CONECT      O72    2 C6  HO72
CONECT      O73    2 C13 HO73
CONECT      O74    2 C14 HO74
CONECT      O75    2 C1   C15
CONECT      O76    2 C26  C35
CONECT      O77    2 C28 HO77
CONECT      O78    2 C10  C30
CONECT      C81    4 N46  C82  H81 H81A
CONECT      N81    3 N82  C83  C93
CONECT      C82    4 C81  C94  H82 H82A
CONECT      N82    2 N81  N83
CONECT      C83    4 N81  C84  C85  H83
CONECT      N83    2 N82  C95
CONECT      C84    4 F1   C83  H84 H84A
CONECT      C85    4 C83  C86  O96  H85
CONECT      C86    3 C85  C87  C91
CONECT      C87    3 C86  C88  H87
CONECT      C88    3 C87  C89  H88
CONECT      C89    3 S1   C88  C90
CONECT      C90    3 C89  C91  H90
CONECT      C91    3 C86  C90  H91
CONECT      C92    4 S1   H92 H92A H92B
CONECT      C93    3 N81  C95  H93
CONECT      C94    4 C82  C95  H94 H94A
CONECT      O94    1 S1
CONECT      C95    3 N83  C93  C94
CONECT      O95    1 S1
CONECT      O96    2 C85 HO96
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H351    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H381    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT     HO44    1 O44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT     HO72    1 O72
CONECT     HO73    1 O73
CONECT     HO74    1 O74
CONECT     HO77    1 O77
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT      H87    1 C87
CONECT      H88    1 C88
CONECT      H90    1 C90
CONECT      H91    1 C91
CONECT      H92    1 C92
CONECT     H92A    1 C92
CONECT     H92B    1 C92
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT     H94A    1 C94
CONECT     HO96    1 O96
END   
HET    EMK            162
HETNAM     EMK (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-tri
HETNAM   2 EMK hydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-[(3,4,6-
HETNAM   3 EMK trideoxy-3-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2
HETNAM   4 EMK -[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl
HETNAM   5 EMK )propyl](methyl)amino}-beta-D-xylo-hexopyranosyl)oxy]-1
HETNAM   6 EMK -oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-
HETNAM   7 EMK 3-O-methyl-alpha-L-ribo-hexopyranoside
FORMUL      EMK    C52 H88 F1 N5 O15 S1

RESIDUE   EML     56
CONECT      C1     3 C7   C8   C10
CONECT      N1     3 C5   C11  HN1
CONECT      O1     2 C17  HO1
CONECT      S1     2 N6   C11
CONECT      C2     3 C3   N3   H2
CONECT      N2     2 C6   C9
CONECT      C3     3 C2   N7   C19
CONECT      N3     3 C2   C6   C7
CONECT      C4     4 N8   C16  H4   H5
CONECT      N4     3 N5   C10  HN4
CONECT      C5     3 N1   C6   N7
CONECT      N5     2 N4   C8
CONECT      C6     3 N2   N3   C5
CONECT      N6     2 S1   C14
CONECT      C7     3 C1   N3   C9
CONECT      N7     2 C3   C5
CONECT      C8     3 C1   N5   H8
CONECT      N8     3 C4   C13  C15
CONECT      C9     3 N2   C7   H9
CONECT      C10    3 C1   N4   H10
CONECT      C11    3 N1   S1   C12
CONECT      C12    3 C11  C14  H12
CONECT      C13    4 N8   C14  H13 H13A
CONECT      C14    3 N6   C12  C13
CONECT      C15    4 N8   C17  C18  C20
CONECT      C16    4 C4   H16 H16A  H15
CONECT      C17    4 O1   C15  H17 H17A
CONECT      C18    4 C15  H18 H18A H18B
CONECT      C19    4 C3   H19 H19A H19B
CONECT      C20    4 C15  H20 H20A H20B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    EML             56
HETSYN     EML SCH 1473759
HETNAM     EML 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a
HETNAM   2 EML ]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-met
HETNAM   3 EML hylpropan-1-ol
FORMUL      EML    C20 H26 N8 O1 S1

RESIDUE   EMM     14
CONECT      C1     3 N    C3   H1
CONECT      C2     4 N   H2C1 H2C2 H2C3
CONECT      C      3 O    N    OXT
CONECT      O      1 C
CONECT      N      3 C1   C2   C
CONECT      C3     3 C1  H3C1 H3C2
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      HXT    1 OXT
END   
HET    EMM             14
HETSYN     EMM N,N-ETHYLMETHYLCARBAMATE
HETNAM     EMM [METHYL(VINYL)AMINO]METHANOL
FORMUL      EMM    C4 H7 N1 O2

RESIDUE   EMN     37
CONECT      CAA    4 OAJ  HAA HAAA HAAB
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      NAD    3 CAM HNAD HNAA
CONECT      CAE    4 CAF  OAJ  HAE HAEA
CONECT      CAF    4 CAE  OAK  HAF HAFA
CONECT      CAG    4 OAL  CAM  HAG HAGA
CONECT      CAH    4 OAK  CAN  HAH HAHA
CONECT      CAI    4 OAL  CAN  HAI HAIA
CONECT      OAJ    2 CAA  CAE
CONECT      OAK    2 CAF  CAH
CONECT      OAL    2 CAG  CAI
CONECT      CAM    4 CAB  NAD  CAG  HAM
CONECT      CAN    4 CAC  CAH  CAI  HAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    EMN             37
HETNAM     EMN (2S)-1-{[(2S)-3-(2-methoxyethoxy)-2-methylpropyl]oxy}pr
HETNAM   2 EMN opan-2-amine
FORMUL      EMN    C10 H23 N1 O3

RESIDUE   EMO     30
CONECT      C1     3 O1   C2   C20
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9  H101 H102 H103
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17  H17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
CONECT      H17    1 O17
END   
HET    EMO             30
HETSYN     EMO EMODIN
HETNAM     EMO 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
FORMUL      EMO    C15 H10 O5

RESIDUE   EMP     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C7   N4   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 O3   H81  H82  H83
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C8
CONECT      N4     3 C4   C6   HN4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO1    1 O1
CONECT      HN4    1 N4
END   
HET    EMP             29
HETNAM     EMP 2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PEN
HETNAM   2 EMP TOPYRANOSIDE
FORMUL      EMP    C8 H17 N1 O3

RESIDUE   EMQ     65
CONECT      N1     3 C26  C27  HN1
CONECT      C2     3 C3   C5   C22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C4   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C11  C16  H9
CONECT      C10    4 C6   C11  O15  H10
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  O15  C26  H14
CONECT      O15    2 C10  C14
CONECT      C16    3 C9   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C2   F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      C26    4 N1   C14  H26 H26A
CONECT      C27    3 N1   N28  O29
CONECT      N28    3 C27  C30 HN28
CONECT      O29    1 C27
CONECT      C30    4 N28  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 N32  H34 H34A H34B
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    EMQ             65
HETNAM     EMQ 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-pheny
HETNAM   2 EMQ l-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyran
HETNAM   3 EMQ o[3,2-c]quinolin-2-yl]methyl}urea
FORMUL      EMQ    C25 H31 F3 N4 O2

RESIDUE   EMR     23
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C1'
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C1'    4 N4   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2' H2'1 H2'2
CONECT      N2'    3 C2' HN21 HN22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
END   
HET    EMR             23
HETNAM     EMR N-AMINOETHYLMORPHOLINE
FORMUL      EMR    C6 H14 N2 O1

RESIDUE   EMT     23
CONECT      SD     2 HG   CE1
CONECT      HG     2 SD   C1
CONECT      C1     4 HG   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      CE1    3 SD   CD1  CZ
CONECT      CD1    3 CE1  CG1  HD1
CONECT      CG1    3 CD1  CD2  HG1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CG
CONECT      CG     3 CZ   OD2  OD1
CONECT      OD2    2 CG   HO
CONECT      OD1    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HD1    1 CD1
CONECT      HG1    1 CG1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HO     1 OD2
END   
HET    EMT             23
HETNAM     EMT 2-(ETHYLMERCURI-THIO)-BENZOIC ACID
FORMUL      EMT    C9 H10 Hg1 O2 S1

RESIDUE   EMU     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N10    3 C6   C9   H10
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT      H9     1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H10    1 N10
END   
HET    EMU             28
HETSYN     EMU BENZYLAMINOPURINE
HETNAM     EMU N-BENZYL-9H-PURIN-6-AMINE
FORMUL      EMU    C12 H11 N5

RESIDUE   EN1     21
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   O4
CONECT      O2     2 C1   H81
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C7   HO3
CONECT      C4     3 C3   C5   C9
CONECT      O4     2 C2   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O3   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H81    1 O2
END   
HET    EN1             21
HETNAM     EN1 (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
FORMUL      EN1    C9 H8 O4

RESIDUE   ENA     73
CONECT      N1     3 C2   C6   C10
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O5'
CONECT      C2     3 N1   N3   H2
CONECT      O2     2 P1   P2
CONECT      P2     4 O2   O4   O5   O6
CONECT      N3     2 C2   C8
CONECT      O3     1 P1
CONECT      C4     3 N7   N9   H4
CONECT      O4     2 P2   C6'
CONECT      C5     3 C6   N7   C8
CONECT      O5     1 P2
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C9   HN6
CONECT      O6     1 P2
CONECT      N7     2 C4   C5
CONECT      C8     3 N3   C5   N9
CONECT      C9     3 N6   C10  H9
CONECT      N9     3 C4   C8   C1'
CONECT      C0'    4 C8'  O8'  C9'  H0'
CONECT      C1'    4 N9   C2'  O2'  H1'
CONECT      C10    3 N1   C9   H10
CONECT      N11    3 C12  C16  C9'
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  H16
CONECT      C17    3 C13  N17  O17
CONECT      N17    3 C17 HN17 HN1A
CONECT      O17    1 C17
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      O2'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O2'  C3'  C5'  H4'
CONECT      O4'    2 C2' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C6'    4 O4   C7'  H6' H6'A
CONECT      O6'    2 C7'  C9'
CONECT      C7'    4 C6'  O6'  C8'  H7'
CONECT      O7'    2 C8' HO7'
CONECT      C8'    4 C0'  C7'  O7'  H8'
CONECT      O8'    2 C0' HO8'
CONECT      C9'    4 C0'  N11  O6'  H9'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H0'    1 C0'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     HO7'    1 O7'
CONECT      H8'    1 C8'
CONECT     HO8'    1 O8'
CONECT      H9'    1 C9'
END   
HET    ENA             73
HETNAM     ENA ETHENO-NAD
FORMUL      ENA    C23 H27 N7 O14 P2

RESIDUE   ENB     82
CONECT      C1     4 C2   N1   C15  H1
CONECT      C2     3 C1   C26  H2
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   C4   O1
CONECT      C4     4 C3   N2   C5   H4
CONECT      O1     1 C3
CONECT      N2     3 C4   C11  HN2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N2   C12  O2
CONECT      C12    4 C11  N3   C20  H12
CONECT      O2     1 C11
CONECT      N3     3 C12  C13  HN3
CONECT      C13    3 N3   O3   O4
CONECT      O3     2 C13  C14
CONECT      O4     1 C13
CONECT      C14    4 O3   C23  C24  C25
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N4  H181 H182
CONECT      N4     3 C18  C19  HN4
CONECT      C19    3 C16  N4   O5
CONECT      O5     1 C19
CONECT      C20    4 C12  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C14 H231 H232 H233
CONECT      C24    4 C14 H241 H242 H243
CONECT      C25    4 C14 H251 H252 H253
CONECT      C26    3 C2   C27  H26
CONECT      C27    3 C26  O6   O7
CONECT      O6     2 C27  C28
CONECT      O7     1 C27
CONECT      C28    4 O6   C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN4    1 N4
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    ENB             82
HETSYN     ENB (E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METH
HETSYN   2 ENB YL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLI
HETSYN   3 ENB DIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     ENB ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VA
HETNAM   2 ENB LYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLI
HETNAM   3 ENB DIN-3-YL]PENT-2-ENOATE
FORMUL      ENB    C29 H42 N4 O7

RESIDUE   ENC     10
CONECT      C      2 N    H
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ENC             10
HETNAM     ENC ETHYL ISOCYANIDE
FORMUL      ENC    C3 H6 N1 1+

RESIDUE   END     48
CONECT      OAB    2 CAP  HAB
CONECT      CAP    4 OAB  CAF  CAS  HAP
CONECT      CAF    3 CAP  CAG  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAQ    4 CAG  OAM  CAT  HAQ
CONECT      OAM    2 CAQ  CAX
CONECT      CAX    4 OAM  CAR  CAV  HAX
CONECT      CAR    4 CAX  OAC  CAW  HAR
CONECT      OAC    2 CAR  HAC
CONECT      CAW    4 CAR  OAL  CAU  HAW
CONECT      OAL    2 CAW  CAH
CONECT      CAH    4 OAL  CAD HAH1 HAH2
CONECT      CAD    3 CAH  CAE  HAD
CONECT      CAE    3 CAD  CAJ  HAE
CONECT      CAJ    4 CAE  CAU HAJ1 HAJ2
CONECT      CAU    4 CAW  CAJ  OAO  HAU
CONECT      OAO    2 CAU  CAV
CONECT      CAV    4 CAX  OAO  CAK  HAV
CONECT      CAK    4 CAV  CAT HAK1 HAK2
CONECT      CAT    4 CAQ  CAK  OAN  HAT
CONECT      OAN    2 CAT  CAS
CONECT      CAS    4 CAP  OAN  CAI  HAS
CONECT      CAI    4 CAS  OAA HAI1 HAI2
CONECT      OAA    2 CAI  HAA
CONECT      HAA    1 OAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAV    1 CAV
CONECT      HAU    1 CAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAW    1 CAW
CONECT      HAR    1 CAR
CONECT      HAC    1 OAC
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAB    1 OAB
END   
HET    END             48
HETNAM     END 1,6:5,9:8,12:11,16-TETRAANHYDRO-2,3,4,10,13,14-HEXADEOX
HETNAM   2 END Y-D-GLYCERO-D-ALLO-D-GULO-HEPTADECA-2,13-DIENITOL
FORMUL      END    C17 H24 O7

RESIDUE   ENE     60
CONECT      OAB    2 CAT  HAB
CONECT      CAT    4 OAB  CAG  CAX  HAT
CONECT      CAG    3 CAT  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    4 CAF  CAY HAM1 HAM2
CONECT      CAY    4 CAM  OAR  CAU  HAY
CONECT      OAR    2 CAY  CAZ
CONECT      CAZ    4 OAR  CAN  CAV  HAZ
CONECT      CAN    4 CAZ  CBB HAN1 HAN2
CONECT      CBB    4 CAN  OAS  CBD  HBB
CONECT      OAS    2 CBB  CBA
CONECT      CBA    4 OAS  CAL  CBC  HBA
CONECT      CAL    4 CBA  CAE HAL1 HAL2
CONECT      CAE    3 CAL  CAD  HAE
CONECT      CAD    3 CAE  CAJ  HAD
CONECT      CAJ    4 CAD  OAO HAJ1 HAJ2
CONECT      OAO    2 CAJ  CBC
CONECT      CBC    4 CBA  OAO  CAW  HBC
CONECT      CAW    4 CBC  OAC  CBD  HAW
CONECT      OAC    2 CAW  HAC
CONECT      CBD    4 CBB  CAW  OAQ  HBD
CONECT      OAQ    2 CBD  CAV
CONECT      CAV    4 CAZ  OAQ  CAI  HAV
CONECT      CAI    3 CAV  CAH  HAI
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAU    4 CAY  CAH  OAP  HAU
CONECT      OAP    2 CAU  CAX
CONECT      CAX    4 CAT  OAP  CAK  HAX
CONECT      CAK    4 CAX  OAA HAK1 HAK2
CONECT      OAA    2 CAK  HAA
CONECT      HAA    1 OAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAX    1 CAX
CONECT      HAU    1 CAU
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAV    1 CAV
CONECT      HBD    1 CBD
CONECT      HAW    1 CAW
CONECT      HAC    1 OAC
CONECT      HBC    1 CBC
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAT    1 CAT
CONECT      HAB    1 OAB
END   
HET    ENE             60
HETNAM     ENE (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10
HETNAM   2 ENE ,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4
HETNAM   3 ENE ,9,20-TRIENITOL
FORMUL      ENE    C22 H30 O8

RESIDUE   ENH     24
CONECT      CL1    1 C11
CONECT      CL2    1 C12
CONECT      CL3    1 C5
CONECT      CL     1 C10
CONECT      CL8    1 C8
CONECT      CL9    1 C8
CONECT      C11    3 CL1  C12  C10
CONECT      C12    3 CL2  C11  C5
CONECT      C5     4 CL3  C12  C    C8
CONECT      C      4 C5   C9   C7   H1
CONECT      C9     4 C    C10  C6   H91
CONECT      C10    4 CL   C11  C9   C8
CONECT      C8     4 CL8  CL9  C5   C10
CONECT      N      3 C6   C7   CN
CONECT      C6     3 C9   N    O
CONECT      O      1 C6
CONECT      C7     3 C    N    O1
CONECT      O1     1 C7
CONECT      CN     4 N    H11  H12  H13
CONECT      H1     1 C
CONECT      H91    1 C9
CONECT      H11    1 CN
CONECT      H12    1 CN
CONECT      H13    1 CN
END   
HET    ENH             24
HETNAM     ENH 1,7,8,9,10,10-HEXACHLORO-4-METHYL-4-AZA-TRICYCLO[5.2.1.
HETNAM   2 ENH 0(2,6)]DEC-8-ENE-3,5-DIONE
FORMUL      ENH    C10 H5 Cl6 N1 O2

RESIDUE   ENL     23
CONECT      O2     1 C8
CONECT      C8     3 O2   O5   C4
CONECT      O5     2 C8   HO5
CONECT      C4     4 C8   C6   C3   H4
CONECT      C6     4 C4   C5   O1   H6
CONECT      C5     4 C6   C1   H5   H5A
CONECT      O1     2 C6   C2
CONECT      C3     4 C4   C7   C2   H3
CONECT      C7     3 C3   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HO3
CONECT      C2     4 O1   C3   C1   H2
CONECT      C1     4 C5   C2   H1   H1A
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    ENL             23
HETSYN     ENL Endothall
HETNAM     ENL (1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxyl
HETNAM   2 ENL ic acid
FORMUL      ENL    C8 H10 O5

RESIDUE   ENM     68
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C23  F2   C25
CONECT      F2     1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  F1   C27
CONECT      F1     1 C26
CONECT      C27    3 C26  C22  H27
CONECT      C22    3 C23  C27  C21
CONECT      C21    4 C22  O03 H211 H212
CONECT      O03    2 C21  C20
CONECT      C20    4 O03  C19 H201 H202
CONECT      C19    4 C20  C12 H191 H192
CONECT      C12    4 C19  C13  C11  C17
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C10 H141 H142
CONECT      C10    4 C14  C05  C09  H10
CONECT      C05    4 C10  C18  C06  C04
CONECT      C18    4 C05 H181 H182 H183
CONECT      C06    4 C05  C01 H061 H062
CONECT      C01    4 C06  C02 H011 H012
CONECT      C02    3 C01  O02  C03
CONECT      O02    1 C02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C05  C03  C07  H04
CONECT      C07    4 C04  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C10  C08  C11  H09
CONECT      C11    4 C12  C09  C15  H11
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16  O01  H17
CONECT      O01    2 C17 HO01
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H04    1 C04
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO01    1 O01
END   
HET    ENM             68
HETNAM     ENM (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)O
HETNAM   2 ENM XY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPEN
HETNAM   3 ENM TA[A]PHENANTHREN-3-ONE
FORMUL      ENM    C27 H36 F2 O3

RESIDUE   ENO     21
CONECT      O4     1 C2
CONECT      C9     3 C8   C4   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   O3
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      O3     2 C7   HO3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 O4   C3   C1
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O1
END   
HET    ENO             21
HETSYN     ENO HPP
HETNAM     ENO 3-(4-HYDROXY-PHENYL)PYRUVIC ACID
FORMUL      ENO    C9 H8 O4

RESIDUE   ENP     66
CONECT      P1     4 O1   O2   O5'  O3
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   C1
CONECT      N1     3 C6   C2   C9
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O5   O9'
CONECT      O4     2 P2   HO4
CONECT      O5     1 P2
CONECT      O9'    2 P2   C0'
CONECT      C0'    4 O9'  C9' H0'1 H0'2
CONECT      C9'    4 C0'  O8'  C8'  H9'
CONECT      O8'    2 C9'  C6'
CONECT      C8'    4 C9'  O7'  C7'  H8'
CONECT      O7'    2 C8' HO'7
CONECT      C7'    4 C8'  O6'  C6'  H7'
CONECT      O6'    2 C7' HO'6
CONECT      C6'    4 O8'  C7'  O6   H6'
CONECT      P3     4 O2'  O7   O8   O9
CONECT      O7     2 P3   HO7
CONECT      O8     2 P3   HO8
CONECT      O9     1 P3
CONECT      C1     3 N6   C9   H1
CONECT      C9     3 N1   C1   H9
CONECT      O6     2 C6'  HO6
xxCONECT      HO1    1 O1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
xxCONECT      HO4    1 O4
CONECT     H0'1    1 C0'
CONECT     H0'2    1 C0'
CONECT      H9'    1 C9'
CONECT      H8'    1 C8'
CONECT     HO'7    1 O7'
CONECT      H7'    1 C7'
CONECT     HO'6    1 O6'
CONECT      H6'    1 C6'
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      HO6    1 O6
END   
HET    ENP             66
HETNAM     ENP ETHENO-NADP
FORMUL      ENP    C17 H24 N5 O17 P3

RESIDUE   ENQ     60
CONECT      N1     3 C2   C6   C10
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O5'
CONECT      C2     3 N1   N3   H2
CONECT      O2     2 P1   P2
CONECT      P2     4 O2   O4   O5   O6
CONECT      N3     2 C2   C8
CONECT      O3     1 P1
CONECT      C4     3 N7   N9   H4
CONECT      O4     2 P2   C6'
CONECT      C5     3 C6   N7   C8
CONECT      O5     1 P2
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C9   HN6
CONECT      O6     1 P2
CONECT      N7     2 C4   C5
CONECT      O7     2 C9'  HO7
CONECT      C8     3 N3   C5   N9
CONECT      C9     3 N6   C10  H9
CONECT      N9     3 C4   C8   C1'
CONECT      C0'    4 C8'  O8'  C9'  H0'
CONECT      C1'    4 N9   C2'  O2'  H1'
CONECT      C10    3 N1   C9   H10
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      O2'    2 C1'  C4'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O2'  C3'  C5'  H4'
CONECT      O4'    2 C2' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C6'    4 O4   C7'  H6' H6'A
CONECT      O6'    2 C7'  C9'
CONECT      C7'    4 C6'  O6'  C8'  H7'
CONECT      O7'    2 C8' HO7'
CONECT      C8'    4 C0'  C7'  O7'  H8'
CONECT      O8'    2 C0' HO8'
CONECT      C9'    4 O7   C0'  O6'  H9'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H0'    1 C0'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H7'    1 C7'
CONECT     HO7'    1 O7'
CONECT      H8'    1 C8'
CONECT     HO8'    1 O8'
CONECT      H9'    1 C9'
CONECT      HO7    1 O7
END   
HET    ENQ             60
HETNAM     ENQ [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-imidazo[2,1-f]purin
HETNAM   2 ENQ -6-ium-3-yl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] 
HETNAM   3 ENQ [(2R,3S,4R,5R)-3,4-dihydroxy-5-oxidanidyl-oxolan-2-yl]m
HETNAM   4 ENQ ethyl phosphate
FORMUL      ENQ    C17 H22 N5 O14 P2 1-

RESIDUE   ENS     65
CONECT      C1     2 C11  N26
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C7  CL36
CONECT      C6     3 C5   N27  H6
CONECT      C7     3 C3   C5   C8
CONECT      C8     3 C7   C9   N27
CONECT      C9     3 C4   C8   N30
CONECT      C10    3 C23  N28  O32
CONECT      C11    3 C1   C12  C13
CONECT      C12    3 C11  N30  N31
CONECT      C13    3 C11  O33  O35
CONECT      C14    3 C25  N29  O34
CONECT      C15    4 C16  C19  H15 H15A
CONECT      C16    4 C15  C20  H16 H16A
CONECT      C17    4 C18  C21  H17 H17A
CONECT      C18    4 C17  C22  H18 H18A
CONECT      C19    4 C15  C23  H19 H19A
CONECT      C20    4 C16  N28  H20 H20A
CONECT      C21    4 C17  N29  H21 H21A
CONECT      C22    4 C18  N29  H22 H22A
CONECT      C23    4 C10  C19  N31  H23
CONECT      C24    4 O35  H24 H24A H24B
CONECT      C25    4 C14  N28  H25 H25A
CONECT      N26    1 C1
CONECT      N27    3 C6   C8  HN27
CONECT      N28    3 C10  C20  C25
CONECT      N29    3 C14  C21  C22
CONECT      N30    3 C9   C12  H29
CONECT      N31    3 C12  C23 HN31
CONECT      O32    1 C10
CONECT      O33    1 C13
CONECT      O34    1 C14
CONECT      O35    2 C13  C24
CONECT     CL36    1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT     HN31    1 N31
CONECT      H29    1 N30
END   
HET    ENS             65
HETSYN     ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3
HETSYN   2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-
HETSYN   3 ENS yl]amino}prop-2-enoate
HETNAM     ENS methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3
HETNAM   2 ENS -{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-
HETNAM   3 ENS yl]amino}acrylate
FORMUL      ENS    C25 H29 Cl1 N6 O4

RESIDUE   ENT     49
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N1
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C8   C3
CONECT      C8     4 C6   N2   H81  H82
CONECT      N2     3 C8   C9   C11
CONECT      C9     4 N2   C10  C7   H9
CONECT      C10    3 C9   O3   N3
CONECT      O3     1 C10
CONECT      N3     3 C10  C16  HN3
CONECT      C16    4 N3  H161 H162 H163
CONECT      C7     4 C9   C3   H71  H72
CONECT      C3     3 C1   C6   C7
CONECT      C11    3 N2   O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C15  C14  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C14    4 C12 H141 H142 H143
CONECT      C13    4 C12 H131 H132 H133
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    ENT             49
HETNAM     ENT 3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 ENT NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
FORMUL      ENT    C16 H23 N3 O6 S1

RESIDUE   ENV     47
CONECT      C2     3 C3   C4   O5
CONECT      C3     4 C2   F4   H3   H3A
CONECT      C4     4 C2   C6   H4   H4A
CONECT      F4     1 C3
CONECT      O5     1 C2
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C8   H10 H10A
CONECT      O11    1 C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      C8     4 C10  N2   H12  H13
CONECT      H10    1 C10
CONECT      N2     3 C8   C91  H14
CONECT      C91    3 N2  C101  O3
CONECT     C101    4 C91  C11  O4   H15
CONECT      C11    4C101  C12  C13  C14
CONECT      O3     1 C91
CONECT      O4     2C101  H16
CONECT      C12    4 C11  O51  H17  H18
CONECT      C13    4 C11  H19  H20  H21
CONECT      C14    4 C11  H22  H23  H24
CONECT      O51    2 C12  H25
CONECT      H4A    1 C4
CONECT      H7A    1 C7
CONECT     H10A    1 C10
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 N2
CONECT      H15    1C101
CONECT      H16    1 O4
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C14
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 O51
END   
HET    ENV             47
HETSYN     ENV Fluoroacetyl carba(dethia)-pantetheine
HETNAM     ENV (2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,
HETNAM   2 ENV 4-dihydroxy-3,3-dimethylbutanamide
FORMUL      ENV    C14 H25 F1 N2 O5

RESIDUE   ENW     45
CONECT      C2     3 C3   O4   O5
CONECT      C3     4 C2   F4   H3   H3A
CONECT      F4     1 C3
CONECT      O4     2 C2   C6
CONECT      O5     1 C2
CONECT      C6     4 O4   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C71  H10 H10A
CONECT      O11    1 C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      C71    4 C10  N2   H11  H12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      N2     3 C71  C8  H101
CONECT      C8     3 N2   C91  O41
CONECT     H101    1 N2
CONECT      C91    4 C8   O51 C101  H13
CONECT      O41    1 C8
CONECT      O51    2 C91  H14
CONECT     C101    4 C91  C11  C12  C13
CONECT      C11    4C101  O6   H15  H16
CONECT      C12    4C101  H17  H18  H19
CONECT      C13    4C101  H20  H21  H22
CONECT      O6     2 C11  H23
CONECT      H11    1 C71
CONECT      H12    1 C71
CONECT      H13    1 C91
CONECT      H14    1 O51
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 O6
END   
HET    ENW             45
HETSYN     ENW Fluoroacetyl oxa(dethia)-pantetheine
HETNAM     ENW 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-al
HETNAM   2 ENW anyl}amino)ethyl fluoroacetate
FORMUL      ENW    C13 H23 F1 N2 O6

RESIDUE   ENX     92
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   O29  H5
CONECT      C6     4 C5   C7  CL30  H6
CONECT      C7     4 C6   C8   O31  H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O45
CONECT      C10    4 C9   C11  O32  H10
CONECT      C11    4 C10  C12  O33  H11
CONECT      C12    4 C11  C13  C34  H12
CONECT      C13    3 C12  C14 CL35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  O37
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26  C38  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C40  H27
CONECT      C28    3 C27  O46  O47
CONECT      O29    2 C5   C42
CONECT     CL30    1 C6
CONECT      O31    2 C7   H31
CONECT      O32    2 C10  H32
CONECT      O33    2 C11  H33
CONECT      C34    4 C12 H341 H342 H343
CONECT     CL35    1 C13
CONECT      C36    4 C18 H361 H362 H363
CONECT      O37    1 C23
CONECT      C38    4 C25  C39  O41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C27  C39 H401 H402
CONECT      O41    2 C38  H41
CONECT      C42    3 O29  N43  O44
CONECT      N43    3 C42 H431 H432
CONECT      O44    1 C42
CONECT      O45    1 C9
CONECT      O46    1 C28
CONECT      O47    2 C28  H47
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H31    1 O31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 O41
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H47    1 O47
END   
HET    ENX             92
HETNAM     ENX ENACYLOXIN IIA
FORMUL      ENX    C33 H45 Cl2 N1 O11

RESIDUE   EO9     28
CONECT      F15    1 C14
CONECT      C14    3 F15  C13  C7
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C11  F9   C7
CONECT      F9     1 C8
CONECT      C7     3 C14  C8   C5
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C16  B    H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      B      4 C3   O1   O2   OXO
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      OXO    2 B    HXO
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXO    1 OXO
END   
HET    EO9             28
HETNAM     EO9 [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihy
HETNAM   2 EO9 droxy-boron
FORMUL      EO9    C9 H11 B1 F2 N1 O4 1-

RESIDUE   EOA     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   O1   H9
CONECT      O1     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
END   
HET    EOA             22
HETNAM     EOA N-PHENETHYL-FORMAMIDE
FORMUL      EOA    C9 H11 N1 O1

RESIDUE   EOB     36
CONECT      OAF    2 PAU  HAF
CONECT      PAU    4 OAF  OAE  OAC  CAM
CONECT      OAE    2 PAU  HAE
CONECT      OAC    1 PAU
CONECT      CAM    4 PAU  CAQ HAM1 HAM2
CONECT      CAQ    3 CAM  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  HAO
CONECT      CAS    3 NAO  CAL  CAJ
CONECT      CAL    3 CAS  CAT  HAL
CONECT      CAJ    3 CAS  CAI  HAJ
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAT    3 CAL  CAK  NAP
CONECT      NAP    3 CAT  CAR  HAP
CONECT      CAR    3 NAP  OAB  CAN
CONECT      OAB    1 CAR
CONECT      CAN    4 CAR  PAV HAN1 HAN2
CONECT      PAV    4 CAN  OAH  OAG  OAD
CONECT      OAH    2 PAV  HAH
CONECT      OAG    2 PAV  HAG
CONECT      OAD    1 PAV
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAO    1 NAO
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAP    1 NAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
xxCONECT      HAH    1 OAH
xxCONECT      HAG    1 OAG
END   
HET    EOB             36
HETSYN     EOB 2,2'-(1,3-PHENYLENEBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1DI
HETSYN   2 EOB YL)DIPHOSPHONIC ACID
HETNAM     EOB {1,3-PHENYLENEBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PHOS
HETNAM   2 EOB PHONIC ACID)
FORMUL      EOB    C10 H14 N2 O8 P2

RESIDUE   EOD     55
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O3   C13  H12
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EOD             55
HETSYN     EOD (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID, LEUKOTOXIN
HETSYN   2 EOD  B, (+-)-VERNOLIC ACID
HETNAM     EOD 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID
FORMUL      EOD    C18 H34 O3

RESIDUE   EOH      9
CONECT      C1     4 C2   O    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O      2 C1   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO     1 O
END   
HET    EOH              9
HETNAM     EOH ETHANOL
FORMUL      EOH    C2 H6 O1

RESIDUE   EOL     24
CONECT      C1     3 C2   C3   H1
CONECT      O1     2 C5   HO1
CONECT      C2     3 C1   C4   C7
CONECT      O2     2 C3   C10
CONECT      C3     3 C1   O2   C5
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 O1   C3   C6
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   H9   H9A
CONECT      C10    4 O2   H10 H10A H10B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EOL             24
HETSYN     EOL eugenol
HETNAM     EOL 2-methoxy-4-(prop-2-en-1-yl)phenol
FORMUL      EOL    C10 H12 O2

RESIDUE   EOM     12
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  OB' HA'1 HA'2
CONECT      OB'    2 CA'  CC'
CONECT      CC'    4 OB'  CD' HC'1 HC'2
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    EOM             12
HETNAM     EOM ETHYLOXYMETHOXYL
FORMUL      EOM    C3 H7 O2 1-

RESIDUE   EOP     32
CONECT      OAD    2 PAR  HAD
CONECT      PAR    4 OAD  OAH  OAG  CAL
CONECT      OAH    2 PAR  HAH
CONECT      OAG    1 PAR
CONECT      CAL    4 PAR  CAP HAL1 HAL2
CONECT      CAP    3 CAL  OAB  NAN
CONECT      OAB    1 CAP
CONECT      NAN    3 CAP  CAJ  HAN
CONECT      CAJ    4 NAN  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAM HAI1 HAI2
CONECT      NAM    3 CAI  CAO  HAM
CONECT      CAO    3 NAM  OAA  CAK
CONECT      OAA    1 CAO
CONECT      CAK    4 CAO  PAQ HAK1 HAK2
CONECT      PAQ    4 CAK  OAF  OAE  OAC
CONECT      OAF    2 PAQ  HAF
CONECT      OAE    2 PAQ  HAE
CONECT      OAC    1 PAQ
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAN    1 NAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAM    1 NAM
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
xxCONECT      HAF    1 OAF
xxCONECT      HAE    1 OAE
END   
HET    EOP             32
HETSYN     EOP 2,2'-(ETHANE-1,2-DIYLBIS(AZANEDIYL))BIS(2-OXOETHANE-2,1
HETSYN   2 EOP DIYL)DIPHOSPHONIC ACID
HETNAM     EOP {ETHANE-1,2-DIYLBIS[IMINO(2-OXOETHANE-2,1-DIYL)]}BIS(PH
HETNAM   2 EOP OSPHONIC ACID)
FORMUL      EOP    C6 H14 N2 O8 P2

RESIDUE   EOT     62
CONECT      C15    3 C16  C14  N3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      N3     3 C15  C18  HN3
CONECT      C18    3 N3   S1   N4
CONECT      S1     1 C18
CONECT      N4     3 C18  C19  HN4
CONECT      C19    4 N4   C20 H191 H192
CONECT      C20    4 C19  O9  H201 H202
CONECT      O9     2 C20  HO9
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     4 C11  C2   N1   H1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N1     3 C1   C9   C7
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   O7   O8
CONECT      O7     1 C10
CONECT      O8     2 C10  HO8
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     3 C7   O5   O6
CONECT      O5     1 C8
CONECT      O6     2 C8   HO6
CONECT      N2     3 C2   C5   C3
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   O3   O4
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     3 C3   O1   O2
CONECT      O1     1 C4
CONECT      O2     2 C4   HO2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO9    1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO8    1 O8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO6    1 O6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    EOT             62
HETNAM     EOT [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDRO
HETNAM   2 EOT XY-ETHYL)-THIOUREIDO]-PHENY}-ETHYL)-CARBOXYMETHYL-AMINO
HETNAM   3 EOT ]-ACETIC ACID
FORMUL      EOT    C20 H28 N4 O9 S1

RESIDUE   EOX      9
CONECT      O      2 C1   HO1
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HO1    1 O
END   
HET    EOX              9
HETNAM     EOX ETHYLOXY GROUP
FORMUL      EOX    C2 H6 O1

RESIDUE   EOZ     39
CONECT      OAD    2 PAX  HAD
CONECT      PAX    4 OAD  OAH  OAG  CAN
CONECT      OAH    2 PAX  HAH
CONECT      OAG    1 PAX
CONECT      CAN    4 PAX  CAS HAN1 HAN2
CONECT      CAS    3 CAN  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAU  HAP
CONECT      CAU    3 NAP  CAK  CAL
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    3 CAU  CAW  HAL
CONECT      CAW    3 CAL  CAR  CAM
CONECT      CAR    3 CAW  OAA  OAF
CONECT      OAA    2 CAR  HAA
CONECT      OAF    1 CAR
CONECT      CAM    3 CAW  CAV  HAM
CONECT      CAV    3 CAK  CAM  NAQ
CONECT      NAQ    3 CAV  CAT  HAQ
CONECT      CAT    3 NAQ  OAC  CAO
CONECT      OAC    1 CAT
CONECT      CAO    4 CAT  PAY HAO1 HAO2
CONECT      PAY    4 CAO  OAI  OAE  OAJ
CONECT      OAI    2 PAY  HAI
CONECT      OAE    2 PAY  HAE
CONECT      OAJ    1 PAY
xxCONECT      HAD    1 OAD
xxCONECT      HAH    1 OAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAA    1 OAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 NAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
xxCONECT      HAI    1 OAI
xxCONECT      HAE    1 OAE
END   
HET    EOZ             39
HETNAM     EOZ 3,5-BIS[(PHOSPHONOACETYL)AMINO]BENZOIC ACID
FORMUL      EOZ    C11 H14 N2 O10 P2

RESIDUE    EP     73
CONECT      C13    3 S1   C12  H13
CONECT      S1     2 C13  C15
CONECT      C15    3 S1   C16  N20
CONECT      C16    4 C15 H161 H162 H163
CONECT      N20    2 C15  C12
CONECT      C12    3 C13  N20  C10
CONECT      C10    3 C12  C5   H10
CONECT      C5     3 C10  C6   C3
CONECT      C6     4 C5   H61  H62  H63
CONECT      C3     4 C5   C21  O2   H3
CONECT      C21    4 C3   C24 H211 H212
CONECT      C24    4 C21  O26  C27  H24
CONECT      O26    2 C24  C27
CONECT      C27    4 C24  O26  C32  H27
CONECT      C32    4 C27  C35 H321 H322
CONECT      C35    4 C32  C38 H351 H352
CONECT      C38    4 C35  C41 H381 H382
CONECT      C41    4 C38  C43  C47  H41
CONECT      C43    4 C41 H431 H432 H433
CONECT      C47    4 C41  O49  C51  H47
CONECT      O49    2 C47  H49
CONECT      C51    4 C47  C53  C57  H51
CONECT      C53    4 C51 H531 H532 H533
CONECT      C57    3 C51  O58  C59
CONECT      O58    1 C57
CONECT      C59    4 C57  C64  C60  C68
CONECT      C64    4 C59 H641 H642 H643
CONECT      C60    4 C59 H601 H602 H603
CONECT      C68    4 C59  O70  C72  H68
CONECT      O70    2 C68  H70
CONECT      C72    4 C68  C75 H721 H722
CONECT      C75    3 C72  O2   O76
CONECT      O2     2 C3   C75
CONECT      O76    1 C75
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H10    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H47    1 C47
CONECT      H49    1 O49
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT      H68    1 C68
CONECT      H70    1 O70
CONECT     H721    1 C72
CONECT     H722    1 C72
END   
HET    EP              73
HETNAM     EP  EPOTHILONE A
FORMUL      EP     C26 H39 N1 O6 S1

RESIDUE   EP0     54
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   O4   N
CONECT      O4     1 C4
CONECT      C5     4 C6   O5   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O5     2 C1   C5
CONECT      N      3 C4   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      N2     3 C    CA1  CD3
CONECT      CA1    4 N2   C7   CB1  HA1
CONECT      C7     3 CA1  O3   OXT
CONECT      O3     1 C7
CONECT      CB1    4 CA1  CG3  HB1 HB1A
CONECT      CG3    4 CB1  CD3  HG3 HG3A
CONECT      CD3    4 N2   CG3  HD3 HD3A
CONECT      OXT    2 C7   HXT
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT      HXT    1 OXT
END   
HET    EP0             54
HETSYN     EP0 epoxy succinyl inhibitor
HETNAM     EP0 N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L
HETNAM   2 EP0 -proline
FORMUL      EP0    C17 H28 N2 O7

RESIDUE   EP1     36
CONECT      O2S    1 S
CONECT      S      4 O2S  O3S  O1S  C11
CONECT      O3S    1 S
CONECT      O1S    2 S    H1S
CONECT      C11    4 S    C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      N1     3 C9   C2   C6
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H1S    1 O1S
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    EP1             36
HETNAM     EP1 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC 
HETNAM   2 EP1 ACID
FORMUL      EP1    C9 H20 N2 O4 S1

RESIDUE   EP2     82
CONECT      CB     4 OXT  HB1  HB2  HB3
CONECT      OXT    2 CB   C
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      N1     3 CA1  C2   H1
CONECT      CA1    4 N1   C1  HA21  HA3
CONECT      C1     3 N    CA1  O1
CONECT      O1     1 C1
CONECT      N2     3 CA2  C11  H2
CONECT      CA2    4 N2   C2   CB1  HA
CONECT      C2     3 N1   CA2  O2
CONECT      O2     1 C2
CONECT      CB1    4 CA2  CG  HB21 HB31
CONECT      CG     4 CB1  CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      O11    1 C11
CONECT      C11    3 N2   O11  C21
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21  C31
CONECT      C31    4 C21  O21  C41  H31
CONECT      C41    3 C31  O41  N3
CONECT      O41    1 C41
CONECT      N3     3 C41  CA3  H3
CONECT      CA3    4 N3   C3   CB2  HA4
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB2    4 CA3  CG1 HB22 HB32
CONECT      CG1    4 CB2 CD11 CD21  HG1
CONECT     CD11    4 CG1 HD14 HD15 HD16
CONECT     CD21    4 CG1 HD24 HD25 HD26
CONECT      N4     3 C3   CA4  CD
CONECT      CA4    4 N4   C4   CB3  HA5
CONECT      C4     3 CA4  O4  OXT1
CONECT      O4     1 C4
CONECT      CB3    4 CA4  CG2 HB23 HB33
CONECT      CG2    4 CB3  CD   HG2  HG3
CONECT      CD     4 N4   CG2  HD2  HD3
CONECT     OXT1    2 C4   HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H1     1 N1
CONECT     HA21    1 CA1
CONECT      HA3    1 CA1
CONECT      H2     1 N2
CONECT      HA     1 CA2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H3     1 N3
CONECT      HA4    1 CA3
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG1    1 CG1
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      HA5    1 CA4
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1OXT1
END   
HET    EP2             82
HETSYN     EP2 NS-134
HETNAM     EP2 methyl N-[(2S)-4-{[(1S)-1-{[(2S)-2-carboxypyrrolidin-1-
HETNAM   2 EP2 yl]carbonyl}-3-methylbutyl]amino}-2-hydroxy-4-oxobutano
HETNAM   3 EP2 yl]-L-leucylglycylglycinate
FORMUL      EP2    C26 H41 N5 O10

RESIDUE   EP4     39
CONECT      CG     4 N2   H1   H2   H3
CONECT      N2     3 CG   CE   C5'
CONECT      CE     4 N2   H5   H6   H7
CONECT      C5'    4 N2   C4'  H8   H9
CONECT      C4'    4 C5'  O4'  C3'  H10
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H11
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H13  H14
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H15
CONECT      C2'    4 C1'  O2'  C3'  H16
CONECT      O2'    2 C2'  H17
CONECT      C3'    4 C4'  C2'  O3'  H18
CONECT      O3'    2 C3'  H19
CONECT      H1     1 CG
CONECT      H2     1 CG
CONECT      H3     1 CG
CONECT      H5     1 CE
CONECT      H6     1 CE
CONECT      H7     1 CE
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 C1'
CONECT      H12    1 C2
CONECT      H13    1 N6
CONECT      H14    1 N6
CONECT      H15    1 C8
CONECT      H16    1 C2'
CONECT      H17    1 O2'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
END   
HET    EP4             39
HETNAM     EP4 5'-deoxy-5'-(dimethylamino)adenosine
FORMUL      EP4    C12 H18 N6 O3

RESIDUE   EP6     83
CONECT      C2     3 N3   N1   H1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H2
CONECT      NAV    3 CBB  CBA  H3
CONECT      CBB    3 NAV  CAK  CBC
CONECT      CAK    3 CBB  CAI  H4
CONECT      CAI    3 CAK  CAZ  H5
CONECT      CAZ    3 CAI  CBO  CAM
CONECT      CBO    4 CAZ  CAD  CAE  CAC
CONECT      CAD    4 CBO  H6   H7   H8
CONECT      CAE    4 CBO  H9   H10  H11
CONECT      CAC    4 CBO  H12  H13  H14
CONECT      CAM    3 CAZ  CBC  H15
CONECT      CBC    3 CBB  CAM  NAW
CONECT      NAW    2 CBC  CBA
CONECT      CBA    3 NAV  NAW  CAN
CONECT      CAN    4 CBA  CAO  H17  H18
CONECT      CAO    4 CAN  CBG  H19  H20
CONECT      CBG    4 CAO  CAQ  CAP  H21
CONECT      CAQ    4 CBG  CBH  H22  H23
CONECT      CAP    4 CBG  CBH  H24  H25
CONECT      CBH    4 CAQ  CAP  NBM  H26
CONECT      NBM    3 CBH  CBF  CAR
CONECT      CBF    4 NBM  CAB  CAA  H28
CONECT      CAB    4 CBF  H29  H30  H31
CONECT      CAA    4 CBF  H32  H33  H34
CONECT      CAR    4 NBM  CBK  H35  H36
CONECT      CBK    4 CAR  OAX  CBI  H37
CONECT      OAX    2 CBK  CBL
CONECT      CBI    4 CBK  OAG  CBJ  H38
CONECT      OAG    2 CBI  H39
CONECT      CBJ    4 CBI  OAH  CBL  H40
CONECT      OAH    2 CBJ  H41
CONECT      CBL    4 OAX  CBJ  N9   H42
CONECT      N9     3 C4   C8   CBL
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6   H43  H44
CONECT      H1     1 C2
CONECT      H2     1 C8
CONECT      H3     1 NAV
CONECT      H4     1 CAK
CONECT      H5     1 CAI
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CBG
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CBH
CONECT      H28    1 CBF
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAA
CONECT      H33    1 CAA
CONECT      H34    1 CAA
CONECT      H35    1 CAR
CONECT      H36    1 CAR
CONECT      H37    1 CBK
CONECT      H38    1 CBI
CONECT      H39    1 OAG
CONECT      H40    1 CBJ
CONECT      H41    1 OAH
CONECT      H42    1 CBL
CONECT      H43    1 N6
CONECT      H44    1 N6
END   
HET    EP6             83
HETNAM     EP6 5'-[{cis-3-[2-(5-tert-butyl-1H-benzimidazol-2-yl)ethyl]
HETNAM   2 EP6 cyclobutyl}(propan-2-yl)amino]-5'-deoxyadenosine
FORMUL      EP6    C30 H42 N8 O3

RESIDUE   EP9     81
CONECT      C15    3 O5   O4   N3
CONECT      O5     1 C15
CONECT      O4     2 C15  C16
CONECT      C16    4 O4   C17  H16  H17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N3     3 C15  C14  H15
CONECT      C14    4 N3   C13  C23  H14
CONECT      C13    3 C14  O6   N2
CONECT      O6     1 C13
CONECT      C23    4 C14  C24  H23  H24
CONECT      C24    4 C23  C25  C26  H25
CONECT      C25    4 C24  H26  H27  H28
CONECT      C26    4 C24  H29  H30  H31
CONECT      N2     3 C13  C12  H13
CONECT      C12    4 N2   C11  C27  H12
CONECT      C11    3 C12  O7   N1
CONECT      O7     1 C11
CONECT      C27    4 C12  C28  H32  H33
CONECT      C28    4 C27  C29  C30  H34
CONECT      C29    4 C28  H35  H36  H37
CONECT      C30    4 C28  H38  H39  H40
CONECT      C1     4 O1   C2   C3   H43
CONECT      O1     2 C1   H41
CONECT      O2     1 C2
CONECT      C2     3 C1   O2   H42
CONECT      C3     4 C1   C4   N1   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O3   C9
CONECT      O3     2 C8   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N1     3 C11  C3   H11
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H15    1 N3
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C26
CONECT      H13    1 N2
CONECT      H12    1 C12
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C29
CONECT      H37    1 C29
CONECT      H38    1 C30
CONECT      H39    1 C30
CONECT      H40    1 C30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N1
CONECT      H41    1 O1
CONECT      H43    1 C1
CONECT      H42    1 C2
END   
HET    EP9             81
HETSYN     EP9 Z-Leu-Leu-TyrCOCHO, hemiketal form
HETNAM     EP9 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1
HETNAM   2 EP9 -(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide
FORMUL      EP9    C30 H41 N3 O7

RESIDUE   EPA     52
CONECT      C1     3 OA   OB   C2
CONECT      OA     2 C1   HOA
CONECT      OB     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      HOA    1 OA
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    EPA             52
HETNAM     EPA 5,8,11,14,17-EICOSAPENTAENOIC ACID
FORMUL      EPA    C20 H30 O2

RESIDUE   EPB     76
CONECT      O16    1 C16
CONECT      C51    4 C5  H511 H512 H513
CONECT      O41    2 C5   C4
CONECT      C5     4 C51  O41  C4   C6
CONECT      C4     4 O41  C5   C3   H4
CONECT      C16    3 O16  O1   C15
CONECT      O1     2 C16  C2
CONECT      C2     4 O1   C3   C20  H3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  N26  C24
CONECT      N26    2 C23  C25
CONECT      C25    3 N26  C27  S1
CONECT      C27    4 C25 H271 H272 H273
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C25  C24
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  O14  C13  H14
CONECT      O14    2 C14  H2
CONECT      C13    4 C14  C29  C30  C12
CONECT      C29    4 C13 H291 H292 H293
CONECT      C30    4 C13 H301 H302 H303
CONECT      C12    3 C13  O12  C11
CONECT      O12    1 C12
CONECT      C11    4 C12  C28  C10  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C10    4 C11  O10  C9   H1
CONECT      O10    2 C10  H10
CONECT      C9     4 C10  C91  C8   H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C5   C7   H61  H62
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H3     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H24    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H2     1 O14
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C10
CONECT      H10    1 O10
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    EPB             76
HETSYN     EPB EPOTHILONE B
HETNAM     EPB 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(
HETNAM   2 EPB 2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]H
HETNAM   3 EPB EPTADECANE-5,9-DIONE
FORMUL      EPB    C27 H41 N1 O6 S1

RESIDUE   EPC     38
CONECT      C      4 N2   P2   CA  H1C1
CONECT      N2     2 C    C4A
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O1   C4
CONECT      O1     2 C3   HO1
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N2   C4  H4A1
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5  HC61
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O3   O4   O5
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      P2     4 C    O7   O8   O6
CONECT      O7     1 P2
CONECT      O8     2 P2   HO8
CONECT      O6     2 P2   HO6
CONECT      CA     4 C   HCA1 HCA2 HCA3
CONECT     H1C1    1 C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO1    1 O1
CONECT     H4A1    1 C4A
CONECT     HC61    1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
xxCONECT      HO8    1 O8
xxCONECT      HO6    1 O6
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCA3    1 CA
END   
HET    EPC             38
HETNAM     EPC (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 EPC YL]PYRIDIN-4-YL}METHYLENE)AMINO]ETHYLPHOSPHONIC ACID
FORMUL      EPC    C10 H16 N2 O8 P2

RESIDUE   EPD     75
CONECT      C51    4 C5  H511 H512 H513
CONECT      C5     3 C51  C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C20  O1   H2
CONECT      C20    3 C2   C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  N26
CONECT      C24    3 C23  S1   H24
CONECT      S1     2 C24  C25
CONECT      C25    3 S1   C27  N26
CONECT      C27    4 C25 H271 H272 H273
CONECT      N26    2 C23  C25
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C91  C10  H9
CONECT      C91    4 C9  H911 H912 H913
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H3
CONECT      C11    4 C10  C28  C12  H11
CONECT      C28    4 C11 H281 H282 H283
CONECT      C12    3 C11  O12  C13
CONECT      O12    1 C12
CONECT      C13    4 C12  C30  C29  C14
CONECT      C30    4 C13 H301 H302 H303
CONECT      C29    4 C13 H291 H292 H293
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H1
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O16  O1
CONECT      O16    1 C16
CONECT      O1     2 C2   C16
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT      H10    1 C10
CONECT      H3     1 O10
CONECT      H11    1 C11
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H14    1 C14
CONECT      H1     1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EPD             75
HETNAM     EPD EPOTHILONE D
FORMUL      EPD    C27 H41 N1 O5 S1

RESIDUE   EPE     33
CONECT      N1     3 C2   C6   C9
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   S   H101 H102
CONECT      S      4 C10  O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HOS3    1 O3S
END   
HET    EPE             33
HETSYN     EPE HEPES
HETNAM     EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
FORMUL      EPE    C8 H18 N2 O4 S1

RESIDUE   EPG     32
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O8   H91  H92
CONECT      O8     2 C8   C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    EPG             32
HETSYN     EPG 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     EPG 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,
HETNAM   2 EPG 5-TRIOL
FORMUL      EPG    C9 H16 O7

RESIDUE   EPH    117
CONECT      C1     4 C2   O2   H11 H12A
CONECT      C2     4 C1   C37  O1   H2
CONECT      C4     3 O2   O4   C18
CONECT      O2     2 C1   C4
CONECT      O4     1 C4
CONECT      C18    4 C4   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C37    4 C2   O5  H371 H372
CONECT      O5     2 C37  P1
CONECT      C3     3 O1   O3   C5
CONECT      O1     2 C2   C3
CONECT      O3     1 C3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C35 H171 H172
CONECT      C35    4 C17  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1   HO6
CONECT      O7     1 P1
CONECT      O8     2 P1   C38
CONECT      C38    4 O8   C39 H381 H382
CONECT      C39    4 C38  N1  H391 H392
CONECT      N1     3 C39 HN11 HN12
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
xxCONECT      HO6    1 O6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    EPH            117
HETNAM     EPH L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPH
HETNAM   2 EPH ATIDYLETHANOLAMINE
FORMUL      EPH    C39 H68 N1 O8 P1

RESIDUE   EPI     23
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C1'  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 C4   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    EPI             23
HETNAM     EPI 4-ETHYLPIPERIDINE
FORMUL      EPI    C7 H15 N1

RESIDUE   EPJ     27
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5   N1   H6
CONECT      N1     3 C3   C6   HA
CONECT      C7     3 C1   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL   N2
CONECT      CL     1 C10
CONECT      N2     2 C10  C11
CONECT      C11    3 C7   N2   H11
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      HA     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    EPJ             27
HETSYN     EPJ (2R)-2-(6-CHLOROPYRIDIN-3-YL)-7-AZABICYCLO[2.2.1]HEPTAN
HETSYN   2 EPJ E
HETNAM     EPJ EPIBATIDINE
FORMUL      EPJ    C11 H13 Cl1 N2

RESIDUE   EPL     34
CONECT      O1     1 P
CONECT      P      4 O1   O2   O4   O3
CONECT      O2     2 P    C8
CONECT      C8     4 O2   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O4     2 P    C10
CONECT      C10    4 O4   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      O3     2 P    C4
CONECT      C4     3 O3   C2   C6
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C2   C1   H3
CONECT      C1     3 C3   O5   C5
CONECT      O5     2 C1   C7
CONECT      C7     4 O5   H71  H72  H73
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    EPL             34
HETNAM     EPL DIETHYL 4-METHOXYPHENYL PHOSPHATE
FORMUL      EPL    C11 H17 O5 P1

RESIDUE   EPM     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   H51  H52  H53
CONECT      N      3 C2   C6   HN
CONECT      C6     3 N    O3   C7
CONECT      O3     1 C6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN     1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    EPM             67
HETNAM     EPM N-PALMITOYL-L-METHIONINE
FORMUL      EPM    C21 H41 N1 O3 S1

RESIDUE   EPN     25
CONECT      C1     4 O17  C2   H11  H12
CONECT      O17    2 C1   H17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O18  H31  H32
CONECT      O18    2 C3   C8
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   N11  C6
CONECT      N11    3 C5   O14  O16
CONECT      O14    1 N11
CONECT      O16    1 N11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O18  C7   C9
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H17    1 O17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    EPN             25
HETNAM     EPN 3-(4-NITRO-PHENOXY)-PROPAN-1-OL
FORMUL      EPN    C9 H11 N1 O4

RESIDUE   EPO     13
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 C2   O2   C4   HO2
CONECT      C4     3 C3   O3   O5
CONECT      O3     1 C4
CONECT      O4     2 C1   H3
CONECT      H2     1 C2
CONECT      HO2    1 C3
CONECT      O5     2 C4   H4
CONECT      H3     1 O4
CONECT      H4     1 O5
END   
HET    EPO             13
HETNAM     EPO (2R,3R)-oxirane-2,3-dicarboxylic acid
FORMUL      EPO    C4 H4 O5

RESIDUE   EPQ     28
CONECT      NQ     3 CQA HNQ1 HNQ2
CONECT      CQA    4 NQ   CQB  CC   HQA
CONECT      CQB    4 CQA  CG  HQB1 HQB2
CONECT      CC     3 CQA  CMK  OQ
CONECT      CMK    4 CC   F1  HMK1 HMK2
CONECT      OE1    1 CD
CONECT      CD     3 OE1  CG   NE2
CONECT      CG     4 CQB  CD   HG1  HG2
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2 HH11 HH12 HH13
CONECT      CH2    4 NE2 HH21 HH22 HH23
CONECT      OQ     1 CC
CONECT     HNQ1    1 NQ
CONECT     HNQ2    1 NQ
CONECT      HQA    1 CQA
CONECT     HQB1    1 CQB
CONECT     HQB2    1 CQB
CONECT      F1     1 CMK
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
END   
HET    EPQ             28
HETNAM     EPQ (4S)-4-amino-6-fluoro-N,N-dimethyl-5-oxohexanamide
FORMUL      EPQ    C8 H15 F1 N2 O2

RESIDUE   EPR     34
CONECT      N      3 C11  C12  C13
CONECT      O      1 C11
CONECT      S      1 C12
CONECT      C1     3 C9   C8   C91
CONECT      O1     1 C14
CONECT      S1     2 C10  C12
CONECT      O2     2 C14  HO2
CONECT      C9     3 C1   C10  H9
CONECT      C10    3 S1   C9   C11
CONECT      C11    3 N    O    C10
CONECT      C12    3 N    S    S1
CONECT      C13    4 N    C14  H13 H13A
CONECT      C14    3 O1   O2   C13
CONECT      C8     3 C1   C16  H5
CONECT      C91    4 C1   H6   H7   H8
CONECT      C16    3 C8   C17  C15
CONECT      C17    3 C16  C18  H91
CONECT      C18    3 C17  C19  H10
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C15  H12
CONECT      C15    3 C16  C20 H131
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H5     1 C8
CONECT      H6     1 C91
CONECT      H7     1 C91
CONECT      H8     1 C91
CONECT      H91    1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT     H131    1 C15
END   
HET    EPR             34
HETSYN     EPR Epalrestat
HETNAM     EPR {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-
HETNAM   2 EPR thioxo-1,3-thiazolidin-3-yl}acetic acid
FORMUL      EPR    C15 H13 N1 O3 S2

RESIDUE   EPS     34
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   C7
CONECT      C7     3 O5   C8   C9
CONECT      C8     3 C7   H81  H82
CONECT      C9     3 C7   O91  O92
CONECT      O91    2 C9   H91
CONECT      O92    1 C9
CONECT      C10    3 C1   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 O91
CONECT      H12    1 O12
END   
HET    EPS             34
HETSYN     EPS 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE
HETNAM     EPS 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLO
HETNAM   2 EPS HEX-1-ENE-1-CARBOXYLIC ACID
FORMUL      EPS    C10 H13 O10 P1

RESIDUE   EPT     34
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO4    1 O4
END   
HET    EPT             34
HETNAM     EPT HEPTANYL-P-PHENOL
FORMUL      EPT    C13 H20 O1

RESIDUE   EPU     73
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  N3U  O2U
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4U    3 N3U  C5U  O4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      O2U    1 C2U
CONECT      O4U    1 C4U
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2U
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3U
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 PB   C1
CONECT      O3     2 C3   C2E
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      C1E    3 O1E  O2E  C2E
CONECT      O1E    1 C1E
CONECT      O2E    2 C1E HO2E
CONECT      C2E    3 O3   C1E  C3E
CONECT      C3E    3 C2E HE31 HE32
CONECT     HN3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2U    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3U    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2E    1 O2E
CONECT     HE31    1 C3E
CONECT     HE32    1 C3E
END   
HET    EPU             73
HETSYN     EPU ENOLPYRUVYL-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
HETNAM     EPU URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL) BUTYRIC ACI
HETNAM   2 EPU D
FORMUL      EPU    C20 H29 N3 O19 P2

RESIDUE   EPY     60
CONECT      S      2 C1A  C1C
CONECT      C2A    4 C3A  C1A  N1B H3A1
CONECT      C3A    3 C2A  N4A  O3A
CONECT      N4A    3 C3A  C5A HNA4
CONECT      C1A    4 S    C2A H1A1 H1A2
CONECT      C5A    4 N4A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O6A  O7A
CONECT      O6A    2 C6A HOA6
CONECT      O3A    1 C3A
CONECT      O7A    1 C6A
CONECT      O6B    2 C6B HOB6
CONECT      C6B    3 O6B  O7B  C5B
CONECT      O7B    1 C6B
CONECT      C5B    4 C6B  N5B  C4B H5B1
CONECT      N5B    3 C5B HN51 HN52
CONECT      C4B    4 C5B  C3B H4B1 H4B2
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    3 C3B  O2B  N1B
CONECT      O2B    1 C2B
CONECT      N1B    3 C2A  C2B HNB1
CONECT      C1C    4 S    C3C  C2C H1C1
CONECT      C3C    4 C1C  O2C H3C1 H3C2
CONECT      O2C    2 C3C HOC2
CONECT      C2C    4 C1C  O3C H2C1 H2C2
CONECT      O3C    2 C2C  C4C
CONECT      C4C    3 O3C  C9C  C5C
CONECT      C9C    3 C4C  C8C H9C1
CONECT      C8C    3 C9C  C7C H8C1
CONECT      C7C    3 C8C  C6C  N8C
CONECT      C6C    3 C7C  C5C H6C1
CONECT      C5C    3 C4C  C6C H5C1
CONECT      N8C    3 C7C  O8C  O9C
CONECT      O8C    1 N8C
CONECT      O9C    1 N8C
CONECT     H3A1    1 C2A
CONECT     HNA4    1 N4A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HOA6    1 O6A
CONECT     HOB6    1 O6B
CONECT     H5B1    1 C5B
CONECT     HN51    1 N5B
CONECT     HN52    1 N5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     HNB1    1 N1B
CONECT     H1C1    1 C1C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HOC2    1 O2C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H9C1    1 C9C
CONECT     H8C1    1 C8C
CONECT     H6C1    1 C6C
CONECT     H5C1    1 C5C
END   
HET    EPY             60
HETNAM     EPY 1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
FORMUL      EPY    C19 H26 N4 O10 S1

RESIDUE   EPZ     75
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PB
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C2E
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C1E    3 O1E  C2E  O2E
CONECT      O1E    2 C1E HO1E
CONECT      N1U    3 C1D  C2U  C6U
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 O3   C1E  C3E  H2E
CONECT      O2E    1 C1E
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  H3E H3EA H3EB
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT     HO1E    1 O1E
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT     H3EB    1 C3E
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
END   
HET    EPZ             75
HETNAM     EPZ (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)
HETNAM   2 EPZ -{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H
HETNAM   3 EPZ )-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydrox
HETNAM   4 EPZ y)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(
HETNAM   5 EPZ hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic ac
HETNAM   6 EPZ id
FORMUL      EPZ    C20 H31 N3 O19 P2

RESIDUE   EQH     45
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  C15
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  C05  H04
CONECT      C05    3 C04  C06  N14
CONECT      C06    3 C05  S07  C10
CONECT      S07    2 C06  C08
CONECT      C08    3 S07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C06  C09  C11
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      N14    2 C05  C15
CONECT      C15    3 C02  N14  C16
CONECT      C16    4 C15  C17  C24  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C23  H19
CONECT      C20    3 C19  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  H22
CONECT      C23    4 C19  C24 H231 H232
CONECT      C24    4 C16  C23 H241 H242
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 C04
CONECT      H08    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H22    1 O22
CONECT      H11    1 C11
CONECT      H09    1 C09
END   
HET    EQH             45
HETNAM     EQH cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-
HETNAM   2 EQH yl]cyclohexanecarboxylic acid
FORMUL      EQH    C18 H21 N3 O2 S1

RESIDUE   EQI     40
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   C11  H10 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    4 C4   C12  C19 H131
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQI             40
HETNAM     EQI EQUILIN
FORMUL      EQI    C18 H20 O2

RESIDUE   EQM    100
CONECT      BR     1 C22
CONECT      C1     4 O1   C2   C7   C25
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   N1   O2
CONECT      N2     3 N3   C9   C10
CONECT      O2     1 C2
CONECT      C3     4 N1   C4   C34  H3
CONECT      N3     3 N2   C12  HN3
CONECT      O3     1 C12
CONECT      C4     4 C3   C5   C6   C35
CONECT      N4     3 C13  C18  HN4
CONECT      O4     1 C18
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      N5     3 C34  C37  HN5
CONECT      O5     2 C18  C19
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      O6     1 C34
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N2   C8   H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    3 C10  C20  C24
CONECT      C12    3 N3   O3   C13
CONECT      C13    4 N4   C12  C14  H13
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    3 N4   O4   O5
CONECT      C19    4 O5   H19 H19A H19B
CONECT      C20    3 C11  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 BR   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  H24
CONECT      C25    4 C1   C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C33    3 C36  H33 H33A
CONECT      C34    3 C3   N5   O6
CONECT      C35    4 C4   H35 H35A H35B
CONECT      C36    3 C33  C37  H36
CONECT      C37    4 N5   C36  H37 H37A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    EQM            100
HETNAM     EQM methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[
HETNAM   2 EQM [(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)
HETNAM   3 EQM butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylm
HETNAM   4 EQM ethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-b
HETNAM   5 EQM utan-2-yl]carbamate
FORMUL      EQM    C36 H52 Br1 N5 O6

RESIDUE   EQN     51
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      OAE    1 CAR
CONECT      OAF    1 CAS
CONECT      OAG    2 CAR  H25
CONECT      CAH    3 CAJ  CAT  HAH
CONECT      CAI    3 CAK  CAT  HAI
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAL    3 CAM  CAV  HAL
CONECT      CAM    3 CAL  CAW  HAM
CONECT      CAN    3 CAV  CAX  HAN
CONECT      CAO    4 CAP  CAY  HAO HAOA
CONECT      CAP    4 CAO  CAZ  HAP HAPA
CONECT      NAQ    3 CAS  CAT HNAQ
CONECT      CAR    3 OAE  OAG  CAU
CONECT      CAS    3 OAF  NAQ  CAV
CONECT      CAT    3 CAH  CAI  NAQ
CONECT      CAU    3 CAJ  CAK  CAR
CONECT      CAV    3 CAL  CAN  CAS
CONECT      CAW    3 CAM  CAX  CAZ
CONECT      CAX    3 CAN  CAW  CAY
CONECT      CAY    4 CAA  CAB  CAO  CAX
CONECT      CAZ    4 CAC  CAD  CAP  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT      H25    1 OAG
END   
HET    EQN             51
HETNAM     EQN 4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2
HETNAM   2 EQN -yl)carbonyl]amino}benzoic acid
FORMUL      EQN    C22 H25 N1 O3

RESIDUE   EQO     55
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      CAB    4 CBE  HAB HABA HABB
CONECT      OAC    1 CAW
CONECT      OAD    2 CAW  H24
CONECT      CAE    2 CAF  CAX
CONECT      CAF    2 CAE  CAY
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBA  HAH
CONECT      CAI    3 CAV  CAX  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAN    3 CAL  CAY  HAN
CONECT      CAO    3 CAR  CAZ  HAO
CONECT      CAP    3 CAS  CAZ  HAP
CONECT      CAQ    3 CAT  CBA  HAQ
CONECT      CAR    3 CAO  CBB  HAR
CONECT      CAS    3 CAP  CBB  HAS
CONECT      CAT    3 CAQ  CBD  HAT
CONECT      CAU    3 CBA  CBC  HAU
CONECT      CAV    4 CAI  CBE  HAV HAVA
CONECT      CAW    3 OAC  OAD  CBB
CONECT      CAX    3 CAE  CAI  CBC
CONECT      CAY    3 CAF  CAM  CAN
CONECT      CAZ    3 CAG  CAO  CAP
CONECT      CBA    3 CAH  CAQ  CAU
CONECT      CBB    3 CAR  CAS  CAW
CONECT      CBC    3 CAU  CAX  CBD
CONECT      CBD    3 CAT  CBC  CBE
CONECT      CBE    4 CAA  CAB  CAV  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      H24    1 OAD
END   
HET    EQO             55
HETNAM     EQO 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronap
HETNAM   2 EQO hthalen-2-yl]ethenyl}benzoic acid
FORMUL      EQO    C29 H24 O2

RESIDUE   EQP     41
CONECT      P1     4 C2   O1P  O2P  O3P
CONECT      C2     4 P1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    EQP             41
HETNAM     EQP (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OC
HETNAM   2 EQP TOPYRANOSYL)PHOSPHONIC ACID
FORMUL      EQP    C10 H20 N1 O9 P1

RESIDUE   EQU     38
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C4   C12  C19
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C18  C26  C27
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      O26    1 C26
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    EQU             38
HETNAM     EQU EQUILENIN
FORMUL      EQU    C18 H18 O2

RESIDUE   ER3      1
END   
HET    ER3              1
HETNAM     ER3 ERBIUM (III) ION
FORMUL      ER3    Er1 3+

RESIDUE   ERA    120
CONECT      OA     2 CAA  HOA
CONECT      NB     3 CAB  CBB  HNB
CONECT      CAA    4 OA   CAB  HAA HAAA
CONECT      CAB    4 NB   CAA  CAC  HAB
CONECT      CAC    4 CAB  OAD  CAE  HAC
CONECT      OAD    2 CAC HOAD
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  HAP HAPA  CAQ
CONECT      OBA    1 CBB
CONECT      CBB    3 NB   OBA  CBC
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  CBG  HBF HBFA
CONECT      CBG    4 CBF  CBH  HBG HBGA
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  CBJ  HBI
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    3 CBO  CBQ  HBP
CONECT      CBQ    3 CBP  CBR  HBQ
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBU    4 CBV  CBT  HBU HBUA
CONECT      CBV    4 CBU  HBV HBVA  CBW
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      HOA    1 OA
CONECT      HNB    1 NB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      CBX    4 CBW  HBX HBX1 HBX2
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  HAS HAS1 HAS2
CONECT      HBX    1 CBX
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
END   
HET    ERA            120
HETNAM     ERA (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-
HETNAM   2 ERA yl]tricosa-7,15,17-trienamide
FORMUL      ERA    C41 H75 N1 O3

RESIDUE   ERB    117
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C24  C28  C29
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C30  H2
CONECT      O2     2 C1   C13
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C14
CONECT      C4     4 C3   C5   C31  H4
CONECT      O4     2 C14  C18
CONECT      C5     4 C4   C6   O7   H5
CONECT      O5     2 C16  C20
CONECT      C6     4 C5   C7   O10  C32
CONECT      O6     2 C17  HO6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C5   C22
CONECT      C8     4 C7   C9   C33  H8
CONECT      O8     2 C23  HO8
CONECT      C9     3 C8   C10  O11
CONECT      O9     2 C22  C26
CONECT      C10    4 C9   C11  C34  H10
CONECT      O10    2 C6  HO10
CONECT      C11    4 C10  C12  O12  H11
CONECT      O11    1 C9
CONECT      C12    4 C11  C13  C35  H12
CONECT      O12    2 C11 HO12
CONECT      C13    4 O2   C12  C36  H13
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 O5   C15  C17  C19
CONECT      C17    4 O6   C16  C18  H17
CONECT      C18    4 O4   C17  C21  H18
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 O5   H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    4 O7   O9   C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 N1   C23  C25  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 N1   H28 H28A H28B
CONECT      C29    4 N1   H29 H29A H29B
CONECT      C30    4 C2   H30 H30A H30B
CONECT      C31    4 C4   H31 H31A H31B
CONECT      C32    4 C6   H32 H32A H32B
CONECT      C33    4 C8   H33 H33A H33B
CONECT      C34    4 C10  H34 H34A H34B
CONECT      C35    4 C12  H35 H35A H35B
CONECT      C36    4 C13  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    ERB            117
HETSYN     ERB 12-deoxyerythromycin
HETNAM     ERB Erythromycin B
FORMUL      ERB    C37 H67 N1 O12

RESIDUE   ERC     59
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   C5   HN1
CONECT      O1     1 C1
CONECT      S1     2 C23  HS1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C11  C12  HN2
CONECT      O2     2 C6   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C10  HO3
CONECT      C4     3 C3   C5   C9
CONECT      O4     2 C18  C20
CONECT      C5     3 N1   C4   C6
CONECT      O5     2 C17  C21
CONECT      C6     3 O2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 O3   C9   C11  H10
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    4 N2   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 O4   C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 O4   H20 H20A H20B
CONECT      C21    4 O5   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 S1   C22  H23 H23A
CONECT      HN1    1 N1
CONECT      HS1    1 S1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    ERC             59
HETNAM     ERC 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfa
HETNAM   2 ERC nylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one
FORMUL      ERC    C23 H28 N2 O5 S1

RESIDUE   ERD     33
CONECT      O13    1 C9
CONECT      C9     3 O13  C10  C3
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C14  O12  H11
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O24  C18
CONECT      O24    2 C17 HO24
CONECT      C18    3 C17  O23  C19
CONECT      O23    2 C18 HO23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C11  C4
CONECT      C4     3 O12  C3   C5
CONECT      C3     3 C9   C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O29  C1
CONECT      O29    2 C6  HO29
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   O30
CONECT      O30    2 C2  HO30
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO24    1 O24
CONECT     HO23    1 O23
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT     HO29    1 O29
CONECT      H1     1 C1
CONECT     HO30    1 O30
END   
HET    ERD             33
HETNAM     ERD (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-
HETNAM   2 ERD 4H-CHROMEN-4-ONE
FORMUL      ERD    C15 H12 O6

RESIDUE   ERE     26
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C3A  N3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C5A  H5
CONECT      O5     2 C1   C5
CONECT      C3A    4 C3   H31  H32  H33
CONECT      N3     3 C3  HN31 HN32
CONECT      O4     2 C4   HO4
CONECT      C5A    4 C5   H51  H52  H53
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H31    1 C3A
CONECT      H32    1 C3A
CONECT      H33    1 C3A
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
END   
HET    ERE             26
HETSYN     ERE 4-EPI-VANCOSAMINE
HETNAM     ERE (1R,3S,4R,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a
HETNAM   2 ERE rabino-hexopyranose
FORMUL      ERE    C7 H15 N1 O3

RESIDUE   ERG     73
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C24 H281 H282 H283
CONECT      O1     2 C3   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HO1    1 O1
END   
HET    ERG             73
HETNAM     ERG ERGOSTEROL
FORMUL      ERG    C28 H44 O1

RESIDUE   ERI     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   CC3  C4
CONECT      O3     2 C3   HO3
CONECT      CC3    4 C3   H31  H32  H33
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CO4
CONECT      CME    4 CO4  H41  H42  H43
CONECT      CO4    3 O4   CME  OC4
CONECT      OC4    1 CO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO3    1 O3
CONECT      H31    1 CC3
CONECT      H32    1 CC3
CONECT      H33    1 CC3
CONECT      H4     1 C4
CONECT      H41    1 CME
CONECT      H42    1 CME
CONECT      H43    1 CME
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    ERI             30
HETNAM     ERI 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-BETA-L-ARABINO-HEXOPY
HETNAM   2 ERI RANOSE
FORMUL      ERI    C9 H16 O5

RESIDUE   ERM     78
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C13  H2
CONECT      O1     1 C16
CONECT      C10    3 C11  C9   H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 C13  C2   C9
CONECT      C15    4 N2   H6   H7   H8
CONECT      C16    3 O1   N3   C6
CONECT      C17    4 C18  O2   C26  N3
CONECT      C18    3 C17  O3   N4
CONECT      C19    4 C20  C27  N4   H9
CONECT      N2     3 C15  C4   C5
CONECT      C2     3 C1   C14  C3
CONECT      O2     2 C17  C25
CONECT      C20    3 C19  O4   N5
CONECT      C21    4 C22  N5   H11  H12
CONECT      C22    4 C21  C23  H13  H14
CONECT      C23    4 C22  C24  H15  H16
CONECT      C24    4 C23  C25  N5   H17
CONECT      C25    4 O2   C24  N4   O5
CONECT      C26    4 C17  H18  H19  H20
CONECT      C27    4 C19  C28  H21  H22
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H23
CONECT      C3     4 C2   C4   H24  H25
CONECT      N3     3 C16  C17  H26
CONECT      O3     1 C18
CONECT      C30    3 C29  C31  H27
CONECT      C31    3 C30  C32  H28
CONECT      C32    3 C31  C33  H29
CONECT      C33    3 C28  C32  H30
CONECT      C4     4 N2   C3   C8   H31
CONECT      N4     3 C18  C19  C25
CONECT      O4     1 C20
CONECT      C5     4 N2   C6   H32  H33
CONECT      N5     3 C20  C21  C24
CONECT      O5     2 C25  H34
CONECT      C6     4 C16  C5   C7   H35
CONECT      C7     3 C6   C8   H36
CONECT      C8     3 C4   C7   C9
CONECT      C9     3 C10  C14  C8
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C19
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C29
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 N3
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C4
CONECT      H32    1 C5
CONECT      H33    1 C5
CONECT      H34    1 O5
CONECT      H35    1 C6
CONECT      H36    1 C7
END   
HET    ERM             78
HETNAM     ERM Ergotamine
FORMUL      ERM    C33 H35 N5 O5

RESIDUE   ERN    121
CONECT      C9     4 C10  N2   C8   H9
CONECT      C10    4 C9   C34  C11  H10
CONECT      C12    4 C11  O11  C35  C13
CONECT      N2     3 C9  HN21 HN22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C11    4 C10  C12  O12  H11
CONECT      O12    2 C11 HO12
CONECT      O11    2 C12 HO11
CONECT      O2     2 C1   C13
CONECT      O1     1 C1
CONECT      C36    4 C37  C13 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C1     3 O2   O1   C2
CONECT      C2     4 C1   C30  C3   H2
CONECT      O10    2 C6  HO10
CONECT      C30    4 C2  H301 H302 H303
CONECT      C6     4 O10  C32  C7   C5
CONECT      C32    4 C6  H321 H322 H323
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C33  H8
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      C13    4 C12  O2   C36  H13
CONECT      O9     2 C22  C26
CONECT      O7     2 C5   C22
CONECT      O8     2 C23  HO8
CONECT      O3     2 C3   C14
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      O4     2 C14  C18
CONECT      N1     3 C24  C28  C29
CONECT      C4     4 C31  C5   C3   H4
CONECT      C31    4 C4  H311 H312 H313
CONECT      C5     4 C6   O7   C4   H5
CONECT      C22    4 O9   O7   C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 N1   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 N1  H281 H282 H283
CONECT      C29    4 N1  H291 H292 H293
CONECT      C3     4 C2   O3   C4   H3
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O5   C15  C19  C17
CONECT      C20    4 O5  H201 H202 H203
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 O6   C16  C18  H17
CONECT      C18    4 O4   C17  C21  H18
CONECT      C21    4 C18 H211 H212 H213
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT     HO11    1 O11
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H2     1 C2
CONECT     HO10    1 O10
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H13    1 C13
CONECT      HO8    1 O8
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    ERN            121
HETSYN     ERN ERYTHROMYCYLAMINE
HETNAM     ERN (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2
HETNAM   2 ERN S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHY
HETNAM   3 ERN DRO-2H-PYRAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[
HETNAM   4 ERN (2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDR
HETNAM   5 ERN O-2H-PYRAN-2-YL]OXY}-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTE
HETNAM   6 ERN TRADECAN-2-ONE
FORMUL      ERN    C37 H70 N2 O12

RESIDUE   ERO     19
CONECT      OAB    2 CAI  H1
CONECT      CAI    3 OAB  OAE  CAK
CONECT      OAE    1 CAI
CONECT      CAK    3 CAI  NAG  CAJ
CONECT      NAG    3 CAK  CAL  H9
CONECT      CAL    3 NAG  OAC  NAH
CONECT      OAC    1 CAL
CONECT      NAH    3 CAL  CAM  H2
CONECT      CAM    3 NAH  OAD  CAJ
CONECT      OAD    1 CAM
CONECT      CAJ    3 CAK  CAM  CAF
CONECT      CAF    3 CAJ  CAA  H4
CONECT      CAA    3 CAF  H6   H7
CONECT      H1     1 OAB
CONECT      H2     1 NAH
CONECT      H4     1 CAF
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H9     1 NAG
END   
HET    ERO             19
HETSYN     ERO 5-vinyl-orotic acid
HETNAM     ERO 5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carb
HETNAM   2 ERO oxylic acid
FORMUL      ERO    C7 H6 N2 O4

RESIDUE   ERT     80
CONECT      O11    2 C11  H11
CONECT      C11    3 O11  C18  C19
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C6   C5
CONECT      C6     3 C17  O6   C20
CONECT      O6     2 C6   HO6
CONECT      C5     3 C17  O5   C16
CONECT      O5     1 C5
CONECT      C16    3 C5   C4   C15
CONECT      C4     3 C16  O4   C3
CONECT      O4     2 C4   C40
CONECT      C40    4 O4  H401 H402 H403
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C15    3 C16  C1   C12
CONECT      C1     3 C2   C15  H2
CONECT      C12    3 C18  C15  O12
CONECT      O12    1 C12
CONECT      C19    3 C11  C10  C20
CONECT      C10    4 C19  C21  C9   H10
CONECT      C21    3 C10  O13  O10
CONECT      O13    1 C21
CONECT      O10    2 C21  C22
CONECT      C22    4 O10 H221 H222 H223
CONECT      C20    3 C6   C19  C7
CONECT      C7     4 C20  C8   O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C13  O9
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O9     2 C9   HO9
CONECT      O7     2 C7   C1'
CONECT      C1'    4 O7   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3'  C7'  C8'
CONECT      C7'    4 N3' H7'1 H7'2 H7'3
CONECT      C8'    4 N3' H8'1 H8'2 H8'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  H1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      H11    1 O11
CONECT      HO6    1 O6
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H2     1 C1
CONECT      H10    1 C10
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H4'    1 C4'
CONECT      H1     1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    ERT             80
HETSYN     ERT 4-METHOXY-E-RHODOMYCIN T
HETNAM     ERT METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DI
HETNAM   2 ERT OXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HE
HETNAM   3 ERT XOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXY
HETNAM   4 ERT LATE
FORMUL      ERT    C31 H37 N1 O11

RESIDUE   ERU     67
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O    N
CONECT      O      1 C1
CONECT      N      3 C1   HN   HNA
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    ERU             67
HETSYN     ERU Erucamide, erucylamide
HETNAM     ERU (13Z)-docos-13-enamide
FORMUL      ERU    C22 H43 N1 O1

RESIDUE   ERY    118
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  O13
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11 HO12
CONECT      O13    2 C12 HO13
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6  HO10
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ERY            118
HETNAM     ERY ERYTHROMYCIN A
FORMUL      ERY    C37 H67 N1 O13

RESIDUE   ES0     18
CONECT      NAA    3 CAH HNAA HNAB
CONECT      OAB    2 CAI HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      NAF    2 CAH  CAJ
CONECT      NAG    3 CAH  CAK HNAG
CONECT      CAH    3 NAA  NAF  NAG
CONECT      CAI    3 OAB  CAD  CAK
CONECT      CAJ    3 CAE  NAF  CAK
CONECT      CAK    3 NAG  CAI  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
END   
HET    ES0             18
HETNAM     ES0 2-amino-1H-benzimidazol-7-ol
FORMUL      ES0    C7 H7 N3 O1

RESIDUE   ES1     18
CONECT      O01    2 CAF HO01
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  NAH  HAE
CONECT      CAF    3 O01  CAD  CAL
CONECT      CAG    3 CAI  CAK  HAG
CONECT      NAH    2 CAE  CAM
CONECT      CAI    3 CAG  CAL  HAI
CONECT      CAJ    3 CAK  CAM  HAJ
CONECT      CAK    3 CAG  CAJ  HAK
CONECT      CAL    3 CAF  CAI  CAM
CONECT      CAM    3 NAH  CAJ  CAL
CONECT     HO01    1 O01
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    ES1             18
HETNAM     ES1 quinolin-4-ol
FORMUL      ES1    C9 H7 N1 O1

RESIDUE   ES2     17
CONECT      C10    3 C05  N09  C11
CONECT     CL01    1 C02
CONECT      C02    3CL01  C03  C11
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C10  C04  C06
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C07 HN09
CONECT      C11    3 C10  C02  H11
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     HN09    1 N09
CONECT      H11    1 C11
END   
HET    ES2             17
HETNAM     ES2 6-chloro-1,3-dihydro-2H-indol-2-one
FORMUL      ES2    C8 H6 Cl1 N1 O1

RESIDUE   ES3      9
CONECT     BR01    1 C02
CONECT      C02    3BR01  C03  N06
CONECT      C03    3 C02  N04  H03
CONECT      N04    3 C03  C05 HN04
CONECT      C05    3 N04  N06  H05
CONECT      N06    2 C02  C05
CONECT      H03    1 C03
CONECT     HN04    1 N04
CONECT      H05    1 C05
END   
HET    ES3              9
HETNAM     ES3 4-bromo-1H-imidazole
FORMUL      ES3    C3 H3 Br1 N2

RESIDUE   ES4     13
CONECT      C10    3 C02  C06  N09
CONECT     CL01    1 C02
CONECT      C02    3 C10 CL01  N03
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 C10  N05  N07
CONECT      N07    3 C06  C08 HN07
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C10  C08
CONECT      H04    1 C04
CONECT     HN07    1 N07
CONECT      H08    1 C08
END   
HET    ES4             13
HETNAM     ES4 6-chloro-9H-purine
FORMUL      ES4    C5 H3 Cl1 N4

RESIDUE   ES5     19
CONECT      C10    3 C05  C09  C11
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  C11
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C10  C04  N06
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C10  C08  H09
CONECT      C11    3 C10  C02  H11
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
END   
HET    ES5             19
HETNAM     ES5 quinolin-6-amine
FORMUL      ES5    C9 H8 N2

RESIDUE   ES6     15
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H5
CONECT      C04    3 C02  C05  C09
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  N08  H07
CONECT      N08    3 C07  C09 HN08
CONECT      C09    3 C04  N08  O10
CONECT      O10    1 C09
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN08    1 N08
CONECT      H5     1 O03
END   
HET    ES6             15
HETNAM     ES6 2-oxo-1,2-dihydropyridine-3-carboxylic acid
FORMUL      ES6    C6 H5 N1 O3

RESIDUE   ES7     20
CONECT      C10    3 N02  N09  N11
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C10  C01  C03
CONECT      C03    3 N02  C04  C08
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C03  C07  N09
CONECT      N09    2 C10  C08
CONECT      N11    3 C10 HN11 HN1A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
END   
HET    ES7             20
HETNAM     ES7 1-methyl-1H-benzimidazol-2-amine
FORMUL      ES7    C8 H9 N3

RESIDUE   ES9     15
CONECT      C10    3 C02  C09  H10
CONECT     CL01    1 C02
CONECT      C02    3 C10 CL01  C03
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  C09
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 C10  C05  N08
CONECT      H10    1 C10
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     HN06    1 N06
CONECT      H07    1 C07
END   
HET    ES9             15
HETNAM     ES9 5-chloro-1H-benzimidazole
FORMUL      ES9    C7 H5 Cl1 N2

RESIDUE   ESA     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S    H21  H22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      O3     1 S
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    ESA             12
HETNAM     ESA ETHANESULFONIC ACID
FORMUL      ESA    C2 H6 O3 S1

RESIDUE   ESB     31
CONECT      OX     1 CD1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C1     4 C2   N1   H1   H1A
CONECT      N1     2 C1   CE2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OX   CG   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 N1   CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C   HOXT
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT     HOXT    1 OXT
END   
HET    ESB             31
HETNAM     ESB 3-[(3E)-3-(ETHYLIMINO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIE
HETNAM   2 ESB N-1-YL]-L-ALANINE
FORMUL      ESB    C11 H14 N2 O4

RESIDUE   ESC     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C   HCA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CD     4 SD   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HCA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    ESC             23
HETNAM     ESC 2-AMINO-4-ETHYL SULFANYL BUTYRIC ACID
FORMUL      ESC    C6 H13 N1 O2 S1

RESIDUE   ESD     17
CONECT      N      3 CD   H    HN2
CONECT      CG     4 SB   CD   HG1  HG2
CONECT      SB     2 CG   CA
CONECT      CD     4 N    CG   HD2  HD1
CONECT      CA     4 SB   C    HA2  HA1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HXT    1 OXT
END   
HET    ESD             17
HETNAM     ESD (2-AMINO-ETHYLSULFANYL)-ACETIC ACID
FORMUL      ESD    C4 H9 N1 O2 S1

RESIDUE   ESG     53
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1  H23
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      C1'    4 C2'  H1' H1'A H1'B
CONECT      N1'    3 C2'  C3'  C6'
CONECT      O1'    1 C3'
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      C2'    4 C1'  N1'  H2' H2'A
CONECT      O2'    1 C6'
CONECT      C3'    3 N1'  O1'  C4'
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  SG2  H5'
CONECT      C6'    3 N1'  O2'  C5'
CONECT      CA1    4 C1   N1   CB1  H24
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 C5'  CB2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     H1'B    1 C1'
CONECT     HO11    1 O11
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HO32    1 O32
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H23    1 N1
CONECT      H24    1 CA1
END   
HET    ESG             53
HETNAM     ESG L-gamma-glutamyl-S-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-
HETNAM   2 ESG yl]-L-cysteinylglycine
FORMUL      ESG    C16 H24 N4 O8 S1

RESIDUE   ESH     63
CONECT      N1     2 C3   H20
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3   H12  H11
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H5
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H29
CONECT      C31    3 C32  C30  H28
CONECT      C30    3 C31  C26 CL30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H323 H322 H321
CONECT      C42    4 C18 H333 H332 H331
CONECT     CL30    1 C30
CONECT      H20    1 N1
CONECT      H12    1 N2
CONECT      H11    1 N2
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C32
CONECT      H28    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H323    1 C41
CONECT     H322    1 C41
CONECT     H321    1 C41
CONECT     H333    1 C42
CONECT     H332    1 C42
CONECT     H331    1 C42
END   
HET    ESH             63
HETNAM     ESH 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPRO
HETNAM   2 ESH PYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BE
HETNAM   3 ESH NZENECARBOXIMIDAMIDE
FORMUL      ESH    C26 H31 Cl1 N4 O1

RESIDUE   ESI     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   I9
CONECT      I9     1 C9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    ESI             21
HETNAM     ESI 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESI    C9 H8 I1 N2 S1 1+

RESIDUE   ESL     45
CONECT      C2     4 C3   C12  C21  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   O1   C8   H7
CONECT      O1     2 C7   HO1
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  HO3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C2   C16  C20
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    ESL             45
HETSYN     ESL 1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
HETNAM     ESL ESTRIOL
FORMUL      ESL    C18 H24 O3

RESIDUE   ESM     48
CONECT      C1     3 C10  C2   HC1
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17 H17C
CONECT      C18    4 C13 H181 H182 H183
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C14  C7   C9   HC8
CONECT      C9     4 C10  C11  C8   HC9
CONECT      O17    2 C17 H17O
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      HC1    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H17C    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H17O    1 O17
CONECT      HO3    1 O3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ESM             48
HETSYN     ESM 2-METHOXYESTRADIOL
HETNAM     ESM 1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER
FORMUL      ESM    C19 H26 O3

RESIDUE   ESO     47
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  O17
CONECT      O17    1 C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ESO             47
HETNAM     ESO O3-PHOSPHONOESTRONE
FORMUL      ESO    C18 H23 O5 P1

RESIDUE   ESP     20
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESP             20
HETNAM     ESP THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDINE
FORMUL      ESP    C8 H8 N3 S1 1+

RESIDUE   ESR     46
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   C13  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C16  H12
CONECT      C13    4 C4   C12  C19  H13
CONECT      C16    4 C12  C17  C24  H16
CONECT      C17    4 C16  C26  C27  C18
CONECT      C19    4 C13  C18 H191 H192
CONECT      C24    4 C16  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C17  C25  O26
CONECT      C27    4 C17 H271 H272 H273
CONECT      O1     1 C1
CONECT      C18    4 C17  C19 H181 H182
CONECT      O26    1 C26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    ESR             46
HETSYN     ESR (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE
HETSYN   2 ESR -3,17(2H,4H)-DIONE
HETNAM     ESR 5-ALPHA-ESTRAN-3,17-DIONE
FORMUL      ESR    C18 H26 O2

RESIDUE   EST     44
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    EST             44
HETNAM     EST ESTRADIOL
FORMUL      EST    C18 H24 O2

RESIDUE   ESX     21
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   S2   C5
CONECT      N1     3 C0  HH11 HH12
CONECT      N2     3 C0  HH21 HH22
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HH11    1 N1
CONECT     HH12    1 N1
CONECT     HH21    1 N2
CONECT     HH22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    ESX             21
HETNAM     ESX BENZO[B]THIOPHENE-2-CARBOXAMIDINE
FORMUL      ESX    C9 H9 N2 S1 1+

RESIDUE   ESY     86
CONECT      C1     3 C2   C43  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C42
CONECT      C5     4 C4   O6   H5   H5A
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   N8   O41
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C40  H9
CONECT      C10    3 C9   N11  O39
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C29  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  O28
CONECT      C19    4 C18  C20  O27  H19
CONECT      C20    4 C19  C21  C23  H20
CONECT      C21    3 C20  O22  H21
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C26  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C23  H26 H26A H26B
CONECT      O27    2 C19 HO27
CONECT      C29    3 C12  O30  O38
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32  H31 H31A
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O28    1 C18
CONECT      O38    1 C29
CONECT      O39    1 C10
CONECT      C40    4 C9   H40 H40A H40B
CONECT      O41    1 C7
CONECT      C42    3 C4   C43  H42
CONECT      C43    3 C1   C42  H43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    ESY             86
HETNAM     ESY benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S
HETNAM   2 ESY )-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate
FORMUL      ESY    C32 H43 N3 O8

RESIDUE    ET     44
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N23
CONECT      C4     3 C3   C14  H4
CONECT      N5     3 C6   C14  C21
CONECT      C6     3 N5   C11  C15
CONECT      C7     3 C8   C11  H7
CONECT      C8     3 C7   C9   N24
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C6   C7   C12
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 C1   C12  C14
CONECT      C14    3 C4   N5   C13
CONECT      C15    3 C6   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      N23    3 C3  H231 H232
CONECT      N24    3 C8  H241 H242
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    ET              44
HETNAM     ET  ETHIDIUM
FORMUL      ET     C21 H20 N3 1+

RESIDUE   ET0     29
CONECT      N1     3 C4   C3   HN1
CONECT      C4     3 N1   C8   C1
CONECT      C5     3 O2   O1   C9
CONECT      C6     3 C10  C1   H6
CONECT      C7     4 C9   C2   H7   H7A
CONECT      C8     3 C4   C11  H8
CONECT      C10    3 C6   C11  O3
CONECT      O2     1 C5
CONECT      O1     2 C5   HO1
CONECT      C9     4 C5   C7   H9   H9A
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 N1   C2   H3
CONECT      C1     3 C4   C6   C2
CONECT      C11    3 C8   C10  H11
CONECT      O3     2 C10  C12
CONECT      C12    4 O3   H12 H12A H12B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN1    1 N1
END   
HET    ET0             29
HETNAM     ET0 3-(5-methoxy-1H-indol-3-yl)propanoic acid
FORMUL      ET0    C12 H13 N1 O3

RESIDUE   ET1     46
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C16  H21
CONECT      N01    3 C02  C05  S15
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C12
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 N01  C04  C08
CONECT      C06    3 C07  C09  O10
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C05  C07  H08
CONECT      C09    3 C04  C06  H09
CONECT      O10    2 C06  C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      C12    4 C13  C03  H12 H12A
CONECT      C14    3 C13  O24  O25
CONECT      S15    4 N01  C16  O22  O23
CONECT      C16    3 C17  C21  S15
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  O26
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      O24    1 C14
CONECT      O25    2 C14 HO25
CONECT      O26    2 C19  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H02    1 C02
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     HO25    1 O25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    ET1             46
HETNAM     ET1 3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-y
HETNAM   2 ET1 l}propanoic acid
FORMUL      ET1    C19 H19 N1 O6 S1

RESIDUE   ET2     17
CONECT      NAA    3 CAI HNAA HNAB
CONECT      FAB    1 CAH
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAK  HAD
CONECT      CAE    3 CAH  CAJ  HAE
CONECT      NAF    3 CAI  CAJ HNAF
CONECT      NAG    2 CAI  CAK
CONECT      CAH    3 FAB  CAC  CAE
CONECT      CAI    3 NAA  NAF  NAG
CONECT      CAJ    3 CAE  NAF  CAK
CONECT      CAK    3 CAD  NAG  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAF    1 NAF
END   
HET    ET2             17
HETNAM     ET2 6-fluoro-1H-benzimidazol-2-amine
FORMUL      ET2    C7 H6 F1 N3

RESIDUE   ETA     11
CONECT      CA     4 N    CB   HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   O    HB1  HB2
CONECT      O      2 CB   HO
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
END   
HET    ETA             11
HETNAM     ETA ETHANOLAMINE
FORMUL      ETA    C2 H7 N1 O1

RESIDUE   ETB     80
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HO8A
CONECT      O9A    2 P3B HO9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A HO1A
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP HCP1 HCP2
CONECT      CDP    4 CBP HDP1 HDP2 HDP3
CONECT      CEP    4 CBP HEP1 HEP2 HEP3
CONECT      CAP    4 CBP  OAP  C9P  HAP
CONECT      OAP    2 CAP HOAP
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HN8P
CONECT      C7P    4 N8P  C6P H7P1 H7P2
CONECT      C6P    4 C7P  C5P H6P1 H6P2
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HN4P
CONECT      C3P    4 N4P H3P1 H3P2 H3P3
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HO8A    1 O8A
xxCONECT     HO9A    1 O9A
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HO1A    1 O1A
xxCONECT     HO5A    1 O5A
CONECT     HCP1    1 CCP
CONECT     HCP2    1 CCP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HDP3    1 CDP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT     HN8P    1 N8P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HN4P    1 N4P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
END   
HET    ETB             80
HETSYN     ETB [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p
HETSYN   2 ETB hosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-
HETSYN   3 ETB 2,2-dimethyl-4-{[3-(methylamino)-3-oxopropyl]amino}-4-o
HETSYN   4 ETB xobutyl dihydrogen diphosphate
HETNAM     ETB Ethyl Coenzyme A
FORMUL      ETB    C20 H34 N7 O16 P3

RESIDUE   ETC     48
CONECT      C22    4 C21 H221 H222 H223
CONECT      C21    4 C22  C11 H211 H212
CONECT      C11    4 C21  C12  C9   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C9     3 C11  C8   C10
CONECT      C8     3 C9   C14  C7
CONECT      C14    3 C8   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O25  C18
CONECT      O25    2 C17  H25
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C12  C14  C18
CONECT      C10    3 C9   C5   C1
CONECT      C5     3 C10  C6   C4
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C8   C6   C20  HC7
CONECT      C20    4 C7   C19 H201 H202
CONECT      C19    4 C20 H191 H192 H193
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C4   O23  C2
CONECT      O23    2 C3   H23
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C10  C2   HC1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H25    1 O25
CONECT      H18    1 C18
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HC4    1 C4
CONECT      H23    1 O23
CONECT      HC2    1 C2
CONECT      HC1    1 C1
END   
HET    ETC             48
HETNAM     ETC (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8
HETNAM   2 ETC -DIOL
FORMUL      ETC    C22 H24 O2

RESIDUE   ETD      4
CONECT      C10    2 C11  H10
CONECT      C11    2 C10  H11
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    ETD              4
HETNAM     ETD ETHENYLENE GROUP
FORMUL      ETD    C2 H2

RESIDUE   ETE     34
CONECT      OH2    2 C12  HO2
CONECT      C12    4 OH2  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  OH5 H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      OH5    2 C14  C25
CONECT      C15    4 C25  OH6 H151 H152
CONECT      C25    4 OH5  C15 H251 H252
CONECT      OH6    2 C15  C26
CONECT      C26    4 OH6 H261 H262 H263
CONECT      HO2    1 OH2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    ETE             34
HETNAM     ETE 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      ETE    C9 H20 O5

RESIDUE   ETF      9
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     4 C1   O    H21  H22
CONECT      O      2 C2   HO
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O
END   
HET    ETF              9
HETNAM     ETF TRIFLUOROETHANOL
FORMUL      ETF    C2 H3 F3 O1

RESIDUE   ETG     79
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    4 N21  H23 H23A H23B
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  O28  H27 H27A
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  S36 HN34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
END   
HET    ETG             79
HETNAM     ETG (3S,5S,7S)-N-(2-{2-[2-({[5-(dimethylamino)naphthalen-1-
HETNAM   2 ETG yl]sulfonyl}amino)ethoxy]ethoxy}ethyl)tricyclo[3.3.1.1~
HETNAM   3 ETG 3,7~]decane-1-carboxamide
FORMUL      ETG    C29 H41 N3 O5 S1

RESIDUE   ETH      7
CONECT      C1     3 C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETH              7
HETNAM     ETH ETHYL GROUP
FORMUL      ETH    C2 H5

RESIDUE   ETI      8
CONECT      C1     4 C2   I    H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      I      1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETI              8
HETNAM     ETI IODOETHANE
FORMUL      ETI    C2 H5 I1

RESIDUE   ETM     21
CONECT      SD     2 C1   HSD
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      C5     4 N1   H51  H52  H53
CONECT      HSD    1 SD
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    ETM             21
HETNAM     ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL
FORMUL      ETM    C5 H14 N1 S1 1+

RESIDUE   ETN     13
CONECT      N      3 C    C1   HN
CONECT      C      4 N    H1   H2   H3
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      HN     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    ETN             13
HETNAM     ETN METHYLETHYLAMINE
FORMUL      ETN    C3 H9 N1

RESIDUE   ETO     11
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CA     4 CB   O2   HA1  HA2
CONECT      O2     2 CA   C
CONECT      C      3 O2   O    H
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    ETO             11
HETNAM     ETO ETHOXYCARBONYL GROUP
FORMUL      ETO    C3 H6 O2

RESIDUE   ETP     41
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   C4
CONECT      N1     3 C3   S1   HN1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      S1     4 N1   O3   O4   C10
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      S3     2 C7   C10
CONECT      C7     3 S3   C8   HC7
CONECT      C8     3 C7   C9   S2
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 S1   S3   C9
CONECT      S2     4 C8   O6   O5   C11
CONECT      O6     1 S2
CONECT      O5     1 S2
CONECT      C11    3 S2   C16  C12
CONECT      C16    3 C11  C15 HC16
CONECT      C15    3 C16  C14 HC15
CONECT      C14    3 C15  C13 HC14
CONECT      C13    3 C14  C12 HC13
CONECT      C12    3 C11  C13 HC12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HN1    1 N1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT     HC16    1 C16
CONECT     HC15    1 C15
CONECT     HC14    1 C14
CONECT     HC13    1 C13
CONECT     HC12    1 C12
END   
HET    ETP             41
HETNAM     ETP 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLB
HETNAM   2 ETP ORONIC ACID
FORMUL      ETP    C16 H14 B1 N1 O6 S3

RESIDUE   ETQ     48
CONECT      C1     3 O1   C2   C7
CONECT      N1     3 C8   C9   HN1
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C4
CONECT      C2     3 C1   C3   C16
CONECT      N2     3 C10  C13  C14
CONECT      O2     2 C5   C6
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C8
CONECT      C4     3 CL1  C3   C5
CONECT      C5     3 O2   C4   C7
CONECT      C6     4 O2   H6   H6A  H6B
CONECT      C7     3 C1   C5   C8
CONECT      C8     3 N1   O3   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 N2   C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N2   C12  H13 H13A
CONECT      C14    4 N2   C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C2   C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    ETQ             48
HETNAM     ETQ 3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl
HETNAM   2 ETQ }-6-hydroxy-2-methoxybenzamide
FORMUL      ETQ    C17 H25 Cl1 N2 O3

RESIDUE   ETR     57
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      O      1 C15
CONECT      N      3 C15  C21  HN
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HN     1 N
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    ETR             57
HETNAM     ETR N-ETHYL RETINAMIDE
FORMUL      ETR    C22 H33 N1 O1

RESIDUE   ETS     35
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5   C18  HN4
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N14  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT      HN4    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ETS             35
HETSYN     ETS Dorzolamide
HETNAM     ETS (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIEN
HETNAM   2 ETS O(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      ETS    C10 H16 N2 O4 S3

RESIDUE   ETT     57
CONECT      C01    3 CAL  CAM  CBD
CONECT      C02    3 CAM  CAX  H02
CONECT      C03    4 CAI  CAQ  H03 H03A
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      OAC    1 CAO
CONECT      OAD    2 CAP HOAD
CONECT      OAE    2 CAK HOAE
CONECT      OAF    1 CAP
CONECT      OAG    2 CAS  H9
CONECT      OAH    2 CAT HOAH
CONECT      CAI    3 C03  CAJ  HAI
CONECT      OAI    2 CAU  H12
CONECT      CAJ    3 CAI  CAX  HAJ
CONECT      CAK    4 OAE  CAS  HAK HAKA
CONECT      CAL    3 C01  CAN  HAL
CONECT      CAM    3 C01  C02  HAM
CONECT      NAM    3 CAO  CAV HNAM
CONECT      CAN    3 CAL  CAX  HAN
CONECT      OAN    2 CAR  CAW
CONECT      CAO    3 CAB  OAC  NAM
CONECT      CAP    3 OAD  OAF  CAR
CONECT      CAQ    3 C03  CAR  CAT
CONECT      CAR    3 OAN  CAP  CAQ
CONECT      CAS    4 OAG  CAK  CAU  H20
CONECT      CAT    4 OAH  CAQ  CAV  HAT
CONECT      CAU    4 OAI  CAS  CAW  H22
CONECT      CAV    4 NAM  CAT  CAW  HAV
CONECT      CAW    4 OAN  CAU  CAV  HAW
CONECT      CAX    3 C02  CAJ  CAN
CONECT      CBD    4 C01  HBD HBDA HBDB
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      H9     1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      H12    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAM    1 NAM
CONECT      HAN    1 CAN
CONECT      H20    1 CAS
CONECT      HAT    1 CAT
CONECT      H22    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
END   
HET    ETT             57
HETNAM     ETT 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-(4-me
HETNAM   2 ETT thylphenyl)prop-2-en-1-yl]-D-glycero-D-galacto-non-2-en
HETNAM   3 ETT onic acid
FORMUL      ETT    C21 H27 N1 O8

RESIDUE   ETV     26
CONECT      O4     1 C9
CONECT      C9     3 O4   N5   N4
CONECT      N5     2 C9   C10
CONECT      C10    3 N5   N6   C11
CONECT      N6     3 C10 HN61 HN62
CONECT      C11    3 C10  F2   C12
CONECT      F2     1 C11
CONECT      C12    3 C11  N4   H12
CONECT      N4     3 C9   C12  C13
CONECT      C13    4 N4   O5   C14  H13
CONECT      O5     2 C13  C15
CONECT      C15    4 O5   C16  S2   H15
CONECT      C16    4 C15  O6  H161 H162
CONECT      O6     2 C16  HO6
CONECT      S2     2 C15  C14
CONECT      C14    4 C13  S2  H141 H142
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO6    1 O6
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    ETV             26
HETSYN     ETV 5-FLUORO-(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE; (-)-BETA-
HETSYN   2 ETV 2',3'-DIDEOXY-5-FLUORO-3'-THIACYTIDINE; EMTRICITABINE; 
HETSYN   3 ETV EMTRIVA
HETNAM     ETV 4-AMINO-5-FLUORO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATH
HETNAM   2 ETV IOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
FORMUL      ETV    C8 H10 F1 N3 O3 S1

RESIDUE   ETX     16
CONECT      C2     4 O2   C1   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 C1   HO1
CONECT      C1     4 C2   O1   H11  H12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    ETX             16
HETNAM     ETX 2-ETHOXYETHANOL
FORMUL      ETX    C4 H10 O2

RESIDUE   ETY     19
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   CG   H71  H72
CONECT      CG     3 C7   C3   C5
CONECT      C3     3 CG   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 CG   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   HO1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    ETY             19
HETNAM     ETY 4-ethylphenol
FORMUL      ETY    C8 H10 O1

RESIDUE   ETZ     15
CONECT      O1     2 C2   C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 O1   C1   H4   H5
CONECT      C3     4 O1   C4   H6   H7
CONECT      C4     4 C3   H8   H9   H10
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
END   
HET    ETZ             15
HETNAM     ETZ diethyl ether
FORMUL      ETZ    C4 H10 O1

RESIDUE    EU      1
END   
HET    EU               1
HETNAM     EU  EUROPIUM ION
FORMUL      EU     Eu1 2+

RESIDUE   EU3      1
END   
HET    EU3              1
HETNAM     EU3 EUROPIUM (III) ION
FORMUL      EU3    Eu1 3+

RESIDUE   EUD     41
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C3   C8   H2
CONECT      C3     4 C2   C4   C5   H33
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C2   C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    EUD             41
HETNAM     EUD EUDESMANE CATION
FORMUL      EUD    C15 H26

RESIDUE   EUG     24
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C10  H81
CONECT      C9     4 O3   H91  H92  H93
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   HO4
CONECT      C10    4 C8   H10  H11  H12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
END   
HET    EUG             24
HETSYN     EUG Isoeugenol
HETNAM     EUG 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
FORMUL      EUG    C10 H12 O2

RESIDUE   EUI     51
CONECT      O20    1 C18
CONECT      C18    3 O20  C15  N19
CONECT      C15    3 C18  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  F17  C11
CONECT      F17    1 C12
CONECT      C11    3 C12  F16  C10
CONECT      F16    1 C11
CONECT      C10    3 C15  C11  N9
CONECT      N9     3 C10  C5   H9
CONECT      C5     3 N9   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   I8   C1
CONECT      I8     1 C2
CONECT      C6     3 C5   F7   C1
CONECT      F7     1 C6
CONECT      C1     3 C2   C6   H1
CONECT      N19    3 C18  C23  C21
CONECT      C23    4 N19  C22 H231 H232
CONECT      C22    4 C23  C21  O24  C25
CONECT      C21    4 N19  C22 H211 H212
CONECT      O24    2 C22  H24
CONECT      C25    4 C22  C30  N26  H25
CONECT      C30    4 C25  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  N26 H271 H272
CONECT      N26    3 C25  C27  H26
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 N9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 O24
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    EUI             51
HETNAM     EUI [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AM
HETNAM   2 EUI INO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN
HETNAM   3 EUI -1-YL]METHANONE
FORMUL      EUI    C21 H21 F3 I1 N3 O2

RESIDUE   EUR     42
CONECT      O01    2 C02  H01
CONECT      C02    4 O01  C03 H021 H022
CONECT      C03    3 C02  N04  N08
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  CL1  C07
CONECT      CL1    1 C05
CONECT      C07    3 C05  N08  C09
CONECT      N08    3 C03  C07  H08
CONECT      C09    3 C07  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  C14  C29
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  CL2  C18
CONECT      CL2    1 C16
CONECT      C18    3 C16  O19  C29
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CL3  C24
CONECT      CL3    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24  C28  C26
CONECT      C28    3 C20  C25  H28
CONECT      C26    2 C25  N27
CONECT      N27    1 C26
CONECT      C29    3 C13  C18  F30
CONECT      F30    1 C29
CONECT      H01    1 O01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H08    1 N08
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT      H24    1 C24
END   
HET    EUR             42
HETNAM     EUR 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phen
HETNAM   2 EUR oxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-im
HETNAM   3 EUR idazole-5-carboxamide
FORMUL      EUR    C19 H12 Cl3 F1 N4 O3

RESIDUE   EV0     22
CONECT      O11    1 C3
CONECT      C3     3 O11  C1   N5
CONECT      C1     3 C3   C2   H1
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 N5   N7   N4
CONECT      N7     3 C6   HN7 HN7A
CONECT      N4     2 C6   C2
CONECT      C2     3 C1   N4   C8
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      H1     1 C1
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    EV0             22
HETNAM     EV0 2-amino-6-propylpyrimidin-4(3H)-one
FORMUL      EV0    C7 H11 N3 O1

RESIDUE   EV1     46
CONECT      C25    4 O24 H251 H252 H253
CONECT      O24    2 C25  C16
CONECT      C16    3 O24  C15  C17
CONECT      C15    3 C16  O22  C14
CONECT      O22    2 C15  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C11
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  N9   C3
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C2   H7
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C10  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O20  C6
CONECT      O20    2 C5   C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      C6     3 C5   C1   O18
CONECT      C1     3 C2   C6   H1
CONECT      O18    2 C6   C19
CONECT      C19    4 O18 H191 H192 H193
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    EV1             46
HETNAM     EV1 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE
FORMUL      EV1    C20 H21 N1 O4

RESIDUE   EV2     30
CONECT      N12    3 C10 HN12 HN1A
CONECT      C10    3 N12  N8   C9
CONECT      N8     2 C10  C6
CONECT      C6     3 N8   C4   C5
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C9     3 C10  N7   N11
CONECT      N7     2 C9   C5
CONECT      C5     3 C6   N7   C3
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      N11    3 C9   C16  C15
CONECT      C16    4 N11  C14  H16 H16A
CONECT      C14    4 C16  C13  H14 H14A
CONECT      C13    4 C14  C15  H13 H13A
CONECT      C15    4 N11  C13  H15 H15A
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    EV2             30
HETNAM     EV2 3-pyrrolidin-1-ylquinoxalin-2-amine
FORMUL      EV2    C12 H14 N4

RESIDUE   EV3     27
CONECT      C1     3 C2   C3  CL15
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   N7
CONECT      C6     3 C4   C5   N9
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C6   C8   C11
CONECT      N10    3 C8  HN10 HN1A
CONECT      C11    4 N9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13 HO14
CONECT     CL15    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO14    1 O14
END   
HET    EV3             27
HETNAM     EV3 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol
FORMUL      EV3    C10 H12 Cl1 N3 O1

RESIDUE   EV4     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N8
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL7
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C5
CONECT      N8     3 C2   C9   C12
CONECT      C9     3 N8   N10  N11
CONECT      N10    2 C3   C9
CONECT      N11    3 C9  HN11 HN1A
CONECT      C12    4 N8   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18  C19
CONECT      C18    4 N17  H18 H18A H18B
CONECT      C19    4 N17  C20  C24  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C19  C23  H24 H24A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    EV4             49
HETNAM     EV4 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-
HETNAM   2 EV4 N-methylbutanamide
FORMUL      EV4    C18 H25 Cl1 N4 O1

RESIDUE   EV5     52
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C1   C8   C12
CONECT      N10    3 C8  HN10 HN1A
CONECT     CL11    1 C4
CONECT      C12    4 N9   C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19 HN17
CONECT      O18    1 C16
CONECT      C19    4 N17  C20  H19 H19A
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C20  C24  H25 H25A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    EV5             52
HETNAM     EV5 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclo
HETNAM   2 EV5 hexylmethyl)pentanamide
FORMUL      EV5    C19 H27 Cl1 N4 O1

RESIDUE   EV6     57
CONECT      C1     3 C2   C6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   N10
CONECT      N9     3 C1   C8   C12
CONECT      N10    3 C8  HN10 HN1A
CONECT     CL11    1 C4
CONECT      C12    4 N9   C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16  C19 HN17
CONECT      O18    1 C16
CONECT      C19    4 N17  C20  C26  H19
CONECT      C20    4 C19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C28  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C20  C24  H25 H25A
CONECT      C26    4 C19  C27  C28  H26
CONECT      C27    4 C24  C26  H27 H27A
CONECT      C28    4 C22  C26  H28 H28A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    EV6             57
HETNAM     EV6 (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3
HETNAM   2 EV6 S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide
FORMUL      EV6    C22 H29 Cl1 N4 O1

RESIDUE   EVA     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAE  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   OG   HB
CONECT      CG     4 CB   CD1  OD2  HG
CONECT      OG     2 CB   HOG
CONECT      CAE    3 N    OAK  CD1
CONECT      OAJ    2 CD1 HOAJ
CONECT      OAK    1 CAE
CONECT      CD1    4 CG   CAE  OAJ  HD1
CONECT      OD2    2 CG  HOD2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HOG    1 OG
CONECT     HOAJ    1 OAJ
CONECT      HD1    1 CD1
CONECT     HOD2    1 OD2
CONECT     HOXT    1 OXT
END   
HET    EVA             22
HETNAM     EVA (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carbox
HETNAM   2 EVA ylic acid
FORMUL      EVA    C6 H9 N1 O6

RESIDUE   EVD     20
CONECT      N      3 S    HN   HNA
CONECT      O      2 C2   C8
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      C2     3 O    S    C3
CONECT      O2     1 S
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O    C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EVD             20
HETNAM     EVD 1-benzofuran-2-sulfonamide
FORMUL      EVD    C8 H7 N1 O3 S1

RESIDUE   EVE     20
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      N1     3 C2   C9   HN1
CONECT      O1     1 S
CONECT      C2     3 S    N1   N2
CONECT      N2     2 C2   C8
CONECT      O2     1 S
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 N1   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    EVE             20
HETNAM     EVE 1H-benzimidazole-2-sulfonamide
FORMUL      EVE    C7 H7 N3 O2 S1

RESIDUE   EVF     19
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   C2   O2
CONECT      O1     1 S
CONECT      S1     2 C2   C8
CONECT      C2     3 S    S1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 N3   C4   C8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    EVF             19
HETNAM     EVF 1,3-benzothiazole-2-sulfonamide
FORMUL      EVF    C7 H6 N2 O2 S2

RESIDUE   EVG     14
CONECT      O      2 C2   C5
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      C2     3 O    S    C3
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O    C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVG             14
HETNAM     EVG furan-2-sulfonamide
FORMUL      EVG    C4 H5 N1 O3 S1

RESIDUE   EVH     14
CONECT      S      4 O1   C2   O2   NH
CONECT      N1     3 C2   C5   HN1
CONECT      O1     1 S
CONECT      C2     3 S    N1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
CONECT      HN1    1 N1
END   
HET    EVH             14
HETNAM     EVH 1H-imidazole-2-sulfonamide
FORMUL      EVH    C3 H5 N3 O2 S1

RESIDUE   EVI     13
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      S1     2 C2   C5
CONECT      C2     3 S    S1   N3
CONECT      O2     1 S
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVI             13
HETNAM     EVI 1,3-thiazole-2-sulfonamide
FORMUL      EVI    C3 H4 N2 O2 S2

RESIDUE   EVJ     14
CONECT      S      4 O1   C2   O2   NH
CONECT      O1     1 S
CONECT      S1     2 C2   C5
CONECT      C2     3 S    S1   C3
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      NH     3 S    HNH HNHA
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HNH    1 NH
CONECT     HNHA    1 NH
END   
HET    EVJ             14
HETNAM     EVJ thiophene-2-sulfonamide
FORMUL      EVJ    C4 H5 N1 O2 S2

RESIDUE   EVP     74
CONECT      C1     4 O1   O2   H1   H1A
CONECT      O1     2 C1   C13
CONECT      C2     3 O2   C3   C13
CONECT      O2     2 C1   C2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C7   C8
CONECT      C4     3 C3   C5   C11
CONECT      O4     1 C7
CONECT      C5     4 C4   C6   C14  H5
CONECT      O5     2 C16  C20
CONECT      C6     4 C5   C7   C9   H6
CONECT      O6     2 C17  HO6
CONECT      C7     3 O3   O4   C6
CONECT      O7     2 C18  C21
CONECT      C8     4 O3   C9   H8   H8A
CONECT      O8     2 C10  C22
CONECT      C9     4 C6   C8   C10  H9
CONECT      O9     2 C22  C23
CONECT      C10    4 O8   C9   C11  H10
CONECT      O10    2 C24  C25
CONECT      C11    3 C4   C10  C12
CONECT      O11    2 C25  C26
CONECT      C12    3 C11  C13  H12
CONECT      O12    2 C27 HO12
CONECT      C13    3 O1   C2   C12
CONECT      O13    2 C28 HO13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O5   C15  C17
CONECT      C17    3 O6   C16  C18
CONECT      C18    3 O7   C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 O5   H20 H20A H20B
CONECT      C21    4 O7   H21 H21A H21B
CONECT      C22    4 O8   O9   C28  H22
CONECT      C23    4 O9   C24  C26  H23
CONECT      C24    4 O10  C23  H24 H24A
CONECT      C25    4 O10  O11  C29  H25
CONECT      C26    4 O11  C23  C27  H26
CONECT      C27    4 O12  C26  C28  H27
CONECT      C28    4 O13  C22  C27  H28
CONECT      C29    4 C25  H29 H29A H29B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    EVP             74
HETSYN     EVP Etoposide; VP-16
HETNAM     EVP (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo
HETNAM   2 EVP -5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1
HETNAM   3 EVP ,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyra
HETNAM   4 EVP noside
FORMUL      EVP    C29 H32 O13

RESIDUE   EVS     42
CONECT      CAA    4 CAE  HAA HAAA HAAB
CONECT      CAE    3 CAA  CAP  HAE
CONECT      CAP    3 CAE  CAK  CAV
CONECT      CAK    4 CAP  NAY  HAK HAKA
CONECT      NAY    3 CAK  CAX  CAW
CONECT      CAX    4 NAY  CAL  CAZ  HAX
CONECT      CAL    4 CAX  CAR  HAL HALA
CONECT      CAR    3 CAL  CAU  CAS
CONECT      CAU    3 CAR  CAJ  CAT
CONECT      CAJ    3 CAU  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAT    3 CAU  CAI  NAN
CONECT      NAN    3 CAT  CAS HNAN
CONECT      CAS    3 CAR  NAN  CAW
CONECT      CAW    4 NAY  CAS  CAM  HAW
CONECT      CAM    4 CAW  CAV  HAM HAMA
CONECT      CAV    4 CAP  CAM  CAZ  HAV
CONECT      CAZ    4 CAX  CAV  CAF  HAZ
CONECT      CAF    3 CAZ  OAC  HAF
CONECT      OAC    1 CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAX    1 CAX
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAN    1 NAN
CONECT      HAW    1 CAW
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAV    1 CAV
CONECT      HAZ    1 CAZ
CONECT      HAF    1 CAF
END   
HET    EVS             42
HETNAM     EVS 16-epi-Vellosimine
FORMUL      EVS    C19 H20 N2 O1

RESIDUE   EWA     34
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B    C16  H3
CONECT      B      3 C3   O2   O1
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C16    4 C3  H161 H162 H163
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   O15  C13
CONECT      O15    2 C14  C15
CONECT      C15    4 O15 H151 H152 H153
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C7   C11  O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    EWA             34
HETNAM     EWA [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BOR
HETNAM   2 EWA ONIC ACID
FORMUL      EWA    C11 H16 B1 N1 O5

RESIDUE   EWB     41
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C16  B    H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      B      4 C3   O1   O2   OXO
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      C7     3 C5   C8   C14
CONECT      C8     3 C7   C11  C9
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C7   C13  H14
CONECT      C9     4 C8   C17 H91C H92C
CONECT      C17    3 C9   C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      OXO    2 B    HX
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      HX     1 OXO
END   
HET    EWB             41
HETNAM     EWB [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydr
HETNAM   2 EWB oxy)borate(1-)
FORMUL      EWB    C16 H19 B1 N1 O4 1-

RESIDUE   EWQ     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O16
CONECT      C7     3 C2   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O12
CONECT      N10    3 C3   C9   C11
CONECT      C11    4 N10  H11 H11A H11B
CONECT      O12    1 C9
CONECT      C13    4 C7   H13 H13A H13B
CONECT      O14    2 C4   C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C6   C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    EWQ             32
HETNAM     EWQ 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      EWQ    C13 H15 N1 O3

RESIDUE   EXB     24
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C5   C1   N7
CONECT      C11    4 C10  C12  H11  H9
CONECT      C10    4 C11  N9   H10 H10A
CONECT      N9     3 C10  C1   C8
CONECT      C1     3 C2   C6   N9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C6   C8
CONECT      C12    3 C11  O    OXT
CONECT      O      1 C12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      OXT    2 C12  HXT
CONECT      H9     1 C11
CONECT      HXT    1 OXT
END   
HET    EXB             24
HETNAM     EXB 3-(1H-benzimidazol-1-yl)propanoic acid
FORMUL      EXB    C10 H10 N2 O2

RESIDUE   EXC     61
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   O18
CONECT      N4     3 C3   C5   C1'
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   O10
CONECT      N7     3 C1   C8   H26
CONECT      C8     3 N7   C9   C14
CONECT      C9     3 C8   O10  C11
CONECT      C1'    4 N4   C2'  O4'  H1'
CONECT      O10    2 C6   C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C8   C13  H14
CONECT      C15    4 C13  N16  C19  C20
CONECT      N16    3 C15  C17  O21
CONECT      C17    4 C12  N16  C22  C23
CONECT      O18    1 C3
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    4 C15  H20 H20A H20B
CONECT      O21    1 N16
CONECT      C22    4 C17  H22 H22A H22B
CONECT      C23    4 C17  H23 H23A H23B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H26    1 N7
END   
HET    EXC             61
HETSYN     EXC nitroxide spin-labeled nucleotide C-spin
HETNAM     EXC 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 EXC -8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrim
HETNAM   3 EXC ido[4',5':5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one rad
HETNAM   4 EXC ical
FORMUL      EXC    C21 H26 N4 O9 P1

RESIDUE   EXM     46
CONECT      C      3 C6   H1   H2
CONECT      C1     3 C2   C10  H1A
CONECT      O1     1 C3
CONECT      C2     3 C1   C3   H2A
CONECT      O2     1 C17
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C    C5   C7
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H211
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    3 O2   C13  C16
CONECT      C18    4 C13 H118 H218 H318
CONECT      C19    4 C10 H119 H219 H319
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H1A    1 C1
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
END   
HET    EXM             46
HETSYN     EXM Exemestane, aromasin
HETNAM     EXM (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-dien
HETNAM   2 EXM e-3,17-dione
FORMUL      EXM    C20 H24 O2

RESIDUE   EXO     23
CONECT      OBG    2 CBA  HBG
CONECT      CBA    4 OBG  CBB  CBF  HBA
CONECT      CBB    4 CBA  OBI  CBC  HBB
CONECT      OBI    2 CBB  HBI
CONECT      CBF    3 CBA  CBH  CBE
CONECT      CBH    3 CBF HBH1 HBH2
CONECT      CBE    4 CBF  CBD HBE1 HBE2
CONECT      CBD    4 CBE  OBK  CBC  HBD
CONECT      OBK    2 CBD  HBK
CONECT      CBC    4 CBB  CBD  OBJ  HBC
CONECT      OBJ    2 CBC  HBJ
CONECT      HBG    1 OBG
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBI    1 OBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBD    1 CBD
CONECT      HBK    1 OBK
CONECT      HBC    1 CBC
CONECT      HBJ    1 OBJ
END   
HET    EXO             23
HETNAM     EXO (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
FORMUL      EXO    C7 H12 O4

RESIDUE   EXT     39
CONECT      CAA    3 CAB  CAI  CAN
CONECT      CAB    3 CAA  NAW  HAB
CONECT      PAC    4 OAD  OAE  OAF  OAG
CONECT      OAD    2 PAC HOAD
CONECT      OAE    1 PAC
CONECT      OAF    2 PAC HOAF
CONECT      OAG    2 PAC  CAH
CONECT      CAH    4 OAG  CAI  HAH HAHA
CONECT      CAI    3 CAA  CAH  CAK
CONECT      NAJ    2 CAK  CAL
CONECT      CAK    3 CAI  NAJ  HAK
CONECT      CAL    3 NAJ  CAM  CAN
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      CAN    3 CAA  CAL  OAO
CONECT      OAO    2 CAN HOAO
CONECT      OAP    2 PAQ HOAP
CONECT      PAQ    4 OAP  OAR  OAS  OAT
CONECT      OAR    2 PAQ HOAR
CONECT      OAS    1 PAQ
CONECT      OAT    2 PAQ  CAU
CONECT      CAU    4 OAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  NAW  HAV HAVA
CONECT      NAW    2 CAB  CAV
CONECT      HAB    1 CAB
xxCONECT     HOAD    1 OAD
xxCONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HOAO    1 OAO
xxCONECT     HOAP    1 OAP
xxCONECT     HOAR    1 OAR
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    EXT             39
HETNAM     EXT {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imin
HETNAM   2 EXT o}methyl]pyridin-3-yl}methyl dihydrogen phosphate
FORMUL      EXT    C10 H16 N2 O9 P2

RESIDUE   EXY     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CF   HE2  HE3
CONECT      CF     4 CE   CH   OF   HF
CONECT      CH     4 CF   OF   HH1  HH2
CONECT      OF     2 CF   CH
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF     1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
END   
HET    EXY             27
HETSYN     EXY (2S)-2-amino-7,8-epoxy octanoic acid
HETNAM     EXY 6-[(2R)-oxiran-2-yl]-L-norleucine
FORMUL      EXY    C8 H15 N1 O3

RESIDUE   EY5    114
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   C13
CONECT      C13    4 O2   C36  C12  H21
CONECT      C36    4 C13  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C12    4 C13  C35  C11  H12
CONECT      C35    4 C12 H351 H352 H353
CONECT      C11    4 C12  O12  C10  H11
CONECT      O12    2 C11  HA
CONECT      C10    4 C11  C34  C9   H10
CONECT      C34    4 C10 H341 H342 H343
CONECT      C2     4 C1   C30  C3   H2
CONECT      C30    4 C2  H301 H302 H303
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C14
CONECT      C14    4 O3   O4   C15  H14
CONECT      O4     2 C14  C18
CONECT      C18    4 O4   C21  C17  H18
CONECT      C21    4 C18 H211 H212 H213
CONECT      C17    4 C18  O6   C16  H17
CONECT      O6     2 C17  H6
CONECT      C16    4 C17  C19  O5   C15
CONECT      C19    4 C16 H191 H192 H193
CONECT      O5     2 C16  H5
CONECT      C15    4 C14  C16 H151 H152
CONECT      C4     4 C3   C31  C5   H4
CONECT      C31    4 C4  H311 H312 H313
CONECT      C5     4 C4   C6   O7   HB
CONECT      C6     4 C5   C32  O10  C7
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6   HC
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C33  C9   H8
CONECT      C33    4 C8  H331 H332 H333
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      O7     2 C5   C22
CONECT      C22    4 O7   O9   C23  H22
CONECT      O9     2 C22  C26
CONECT      C26    4 O9   C27  C25  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  N1   C23  H24
CONECT      N1     3 C24  C29  C28
CONECT      C29    4 N1  H291 H292 H293
CONECT      C28    4 N1  H281 H282 H283
CONECT      C23    4 C22  C24  O8   H23
CONECT      O8     2 C23  HD
CONECT      H21    1 C13
CONECT      H2     1 C2
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H12    1 C12
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H11    1 C11
CONECT      HA     1 O12
CONECT      H10    1 C10
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H6     1 O6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 O5
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HB     1 C5
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HC     1 O10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HD     1 O8
END   
HET    EY5            114
HETNAM     EY5 Erythromycin D
FORMUL      EY5    C36 H65 N1 O12

RESIDUE   EYG     46
CONECT      C      3 O    CAG  OXT
CONECT      O      1 C
CONECT      N1     3 CA3 HN11 HN12
CONECT      C2     3 O2   N3   CAR
CONECT      O2     1 C2
CONECT      N3     3 C2   C13  CAG
CONECT      CB     4 CG   CA3  HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      C13    4 N3   O13  N23  CA3
CONECT      O13    2 C13 HO13
CONECT      N23    3 C13  CAR HN23
CONECT      CA3    4 N1   CB   C13  H13
CONECT      CAG    4 C    N3   HAG HAGA
CONECT      CAR    3 C2   N23  CB2
CONECT      CB2    3 CAR  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG2    3 CB2  CD1  CD2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HOH    1 OH
CONECT     HO13    1 O13
CONECT     HN23    1 N23
CONECT      H13    1 CA3
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    EYG             46
HETSYN     EYG CHROMOPHORE (MET-TYR-GLY)
HETNAM     EYG {(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hy
HETNAM   2 EYG droxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidi
HETNAM   3 EYG n-1-yl}acetic acid
FORMUL      EYG    C16 H21 N3 O5 S1

RESIDUE   EYK     26
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAL    4 CAA  CAB  CAC  CAK
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 CAL  HAC HACA HACB
CONECT      CAK    3 CAL  CAH  CAJ
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAH  OAD  CAF
CONECT      OAD    2 CAI HOAD
CONECT      CAF    3 CAI  CAG  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAJ    3 CAK  CAG  OAE
CONECT      OAE    2 CAJ HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HOAE    1 OAE
END   
HET    EYK             26
HETNAM     EYK 2-tert-butylbenzene-1,4-diol
FORMUL      EYK    C10 H14 O2

RESIDUE   EYS     15
CONECT      N      4 CA   H3   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SE     2 SG   HE
CONECT      SG     2 CB   SE
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      H3     1 N
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE     1 SE
CONECT      HC     1 C
END   
HET    EYS             15
HETNAM     EYS S-SELANYLCYSTEINAL
FORMUL      EYS    C3 H8 N1 O1 S1 Se1 1+

RESIDUE   EZ4     21
CONECT      OAA    2 CAG HOAA
CONECT      OAB    2 CAH HOAB
CONECT      OAC    1 NAD
CONECT      NAD    2 OAC  CAE
CONECT      CAE    3 NAD  CAF  OAK
CONECT      CAF    4 CAE  CAG  OAL  HAF
CONECT      CAG    4 OAA  CAF  CAH  HAG
CONECT      CAH    4 OAB  CAG  CAI  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI HOAJ
CONECT      OAK    1 CAE
CONECT      OAL    2 CAF HOAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HOAJ    1 OAJ
CONECT     HOAL    1 OAL
END   
HET    EZ4             21
HETNAM     EZ4 (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide
FORMUL      EZ4    C5 H9 N1 O6

RESIDUE   EZL     26
CONECT      N1     3 S1   HN1 HN1A
CONECT      C2     3 C3   N2   C7
CONECT      C3     3 C2   C4   S2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O3
CONECT      C8     4 O3   C9   H8   H8A
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S1     4 N1   O1   O2   C1
CONECT      C1     3 S1   N2   S2
CONECT      N2     2 C2   C1
CONECT      S2     2 C3   C1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O3     2 C5   C8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    EZL             26
HETSYN     EZL Ethoxzolamide
HETNAM     EZL 6-ethoxy-1,3-benzothiazole-2-sulfonamide
FORMUL      EZL    C9 H10 N2 O3 S2

RESIDUE   EZR     61
CONECT      C4     3 C7   C12  H4
CONECT      C5     3 C1   C14  H5
CONECT      C6     3 C1   C16  H6
CONECT      C7     3 C4   C17  H7
CONECT      C8     3 C15  C11  H8
CONECT      C10    3 C15  C2   C19
CONECT      C13    3 C14  C16  N27
CONECT      C15    3 C8   C10  N30
CONECT      C17    3 C7   C9   N32
CONECT      C20    3 C19  N27  N29
CONECT      C21    4 C23  N31  H21 H21A
CONECT      C22    4 C24  N31  H22 H22A
CONECT      C24    4 C22  N33  H24 H24A
CONECT      C26    4 O34  H26 H26A H26B
CONECT      C1     3 C5   C6   H1
CONECT      C2     3 C10  C3   H2
CONECT      C3     3 C2   C11  H3
CONECT      C9     3 C17  C18  H9
CONECT      C11    3 C8   C3   C12
CONECT      C12    3 C4   C11  C18
CONECT      C14    3 C5   C13  N29
CONECT      C16    3 C6   C13  N31
CONECT      C18    3 C9   C12  O34
CONECT      C19    3 C10  C20  N28
CONECT      C23    4 C21  N33  H23 H23A
CONECT      C25    4 N33  H25 H25A H25B
CONECT      N27    2 C13  C20
CONECT      N28    2 C19  N30
CONECT      N29    3 C20  C14 HN29
CONECT      N30    3 C15  N28 HN30
CONECT      N31    3 C21  C22  C16
CONECT      N32    3 C17 HN32 HN3A
CONECT      N33    3 C24  C23  C25
CONECT      O34    2 C26  C18
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN29    1 N29
CONECT     HN30    1 N30
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    EZR             61
HETNAM     EZR 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimida
HETNAM   2 EZR zol-2-yl]-1H-indazol-6-yl}aniline
FORMUL      EZR    C26 H27 N7 O1

RESIDUE   EZT     61
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    3 C9   C1   C5
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  C19
CONECT      O17    2 C17  H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C27
CONECT      C27    4 C26  F02  F03  F01
CONECT      F02    1 C27
CONECT      F03    1 C27
CONECT      F01    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    EZT             61
HETNAM     EZT (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}EST
HETNAM   2 EZT RA-1(10),2,4-TRIENE-3,17-DIOL
FORMUL      EZT    C27 H29 F3 O2

RESIDUE   EZV     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C5   N8   C10
CONECT      C10    3 C9   N11  N14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C15
CONECT      C13    3 C12  N14  C18
CONECT      N14    3 C10  C13 HN14
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  N20
CONECT      C19    3 C2   C27  C31
CONECT      N20    3 C18  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      C26    4 N23  H26 H26A H26B
CONECT      C27    3 C19  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C19  C30  H31
CONECT      N32    3 C29 HN32 HN3A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    EZV             57
HETNAM     EZV 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-
HETNAM   2 EZV 1H-indazol-6-yl}aniline
FORMUL      EZV    C25 H25 N7

RESIDUE     F      1
END   
HET    F                1
HETNAM     F   FLUORIDE ION
FORMUL      F      F1 1-

RESIDUE   F01     30
CONECT      O1     1 C6
CONECT      C6     3 O1   N1   N3
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   N2   C8
CONECT      N2     3 C7   HN2 HN2A
CONECT      C8     3 C7   F1   C9
CONECT      F1     1 C8
CONECT      C9     3 C8   N3   H9
CONECT      N3     3 C6   C9   C1
CONECT      C1     4 N3   O4   C2   H1
CONECT      O4     2 C1   C4
CONECT      C4     4 O4   C5   C3   H4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F01             30
HETSYN     F01 4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydr
HETSYN   2 F01 oxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one
HETNAM     F01 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl
HETNAM   2 F01 )oxolan-2-yl]-5-fluoro-pyrimidin-2-one
FORMUL      F01    C9 H12 F1 N3 O5

RESIDUE   F02     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C5   C8   C10
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 N7   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C2   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  N15 HN14
CONECT      N15    3 N14 HN15 HN1A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN14    1 N14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
END   
HET    F02             32
HETNAM     F02 4-(diethylamino)benzohydrazide
FORMUL      F02    C11 H17 N3 O1

RESIDUE   F03     24
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   N6   N15
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  N15
CONECT      N15    2 C5   C14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 N4
CONECT      H6     1 N6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    F03             24
HETNAM     F03 N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE
FORMUL      F03    C10 H9 N3 O2

RESIDUE   F04     26
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   N13
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 N3   C12
CONECT      C14    4 C12 H141 H142 H143
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    F04             26
HETNAM     F04 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE
FORMUL      F04    C11 H12 N2 O1

RESIDUE   F05     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   N8   H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 C4   N8   N10
CONECT      N10    3 C9  HN10 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      HN8    1 N8
END   
HET    F05             18
HETNAM     F05 2H-isoindol-1-amine
FORMUL      F05    C8 H8 N2

RESIDUE   F06     21
CONECT      C1     3 CL2  C3   C7
CONECT      CL2    1 C1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7   S9   H8   H8A
CONECT      S9     2 C8   C10
CONECT      C10    3 S9   N11  N12
CONECT      N11    3 C10 HN11 HN1A
CONECT      N12    2 C10 HN12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
END   
HET    F06             21
HETNAM     F06 2-chlorobenzyl carbamimidothioate
FORMUL      F06    C8 H9 Cl1 N2 S1

RESIDUE   F07     19
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    F07             19
HETNAM     F07 THIENO[3,2-C][1,6]NAPHTHYRIDINE
FORMUL      F07    C10 H6 N2 S1

RESIDUE   F08     33
CONECT      CAA    4 OAB  H1   H2   H3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    3 CAC  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  H4
CONECT      CAI    3 CAJ  CAH  H5
CONECT      CAF    3 CAE  CAG  H6
CONECT      CAG    3 CAF  CAH  H7
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    3 CAH  OAU  CAL
CONECT      OAU    2 CAK  CAT
CONECT      CAT    3 OAU  CAS  CAO
CONECT      CAS    3 CAT  CAR  H8
CONECT      CAR    3 CAS  CAQ  H9
CONECT      CAQ    3 CAR  CAP  H10
CONECT      CAP    3 CAQ  CAO  H11
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  OAN  CAL
CONECT      OAN    1 CAM
CONECT      CAL    3 CAK  CAM  H12
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAS
CONECT      H9     1 CAR
CONECT      H10    1 CAQ
CONECT      H11    1 CAP
CONECT      H12    1 CAL
END   
HET    F08             33
HETNAM     F08 methyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      F08    C17 H12 O4

RESIDUE   F09     30
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   OXT  H91  H92
CONECT      OXT    2 C9   HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    F09             30
HETNAM     F09 NONAN-1-OL
FORMUL      F09    C9 H20 O1

RESIDUE   F10     37
CONECT      N1     3 C17  C16  HN1
CONECT      O3     1 C16
CONECT      C10    3 C9   C4   H10
CONECT      C11    3 C12  C2   H11
CONECT      C9     3 C10  C8   H9
CONECT      C14    3 C15  C13  H14
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 N1   O3   C15
CONECT      C21    3 C22  C12  H21
CONECT      C22    3 C21  N23  H22
CONECT      C19    3 C18  C15  N20
CONECT      C12    3 C11  C21  C13
CONECT      C13    3 C14  C12  N20
CONECT      C2     3 C11  C4   N23
CONECT      C4     3 C10  C2   C5
CONECT      C5     3 C4   C7   F6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      F6     1 C5
CONECT      N20    3 C19  C13 HN20
CONECT      N23    2 C22  C2
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN20    1 N20
END   
HET    F10             37
HETNAM     F10 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4
HETNAM   2 F10 H-PYRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      F10    C18 H14 F1 N3 O1

RESIDUE   F11     71
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C10
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   C9   C17
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C2   C9   N11
CONECT      N11    3 C10  C25  H11
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C20  N36 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C24 H211 H212
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 N11  C24 H251 H252
CONECT      C26    3 C27  C31  N32
CONECT      C27    3 C26  C28  C35
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT      N32    2 C26  C33
CONECT      C33    3 N32  C34  C42
CONECT      C34    3 C33  C35  C39
CONECT      C35    3 C27  C34  N36
CONECT      N36    3 C19  C35  H36
CONECT      C39    3 C34  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C33  C41  H42
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H11    1 N11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 N36
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    F11             71
HETNAM     F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMI
HETNAM   2 F11 NE
FORMUL      F11    C31 H36 N4

RESIDUE   F12     19
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C3
CONECT      O8     2 C7   HO8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   H5
CONECT      S6     2 C5   C2
CONECT      C2     3 C3   S6   N1
CONECT      N1     3 C2   C13  HN1
CONECT      C13    3 N1   O14  C12
CONECT      O14    1 C13
CONECT      C12    4 C13 H121 H122 H123
CONECT      HO8    1 O8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    F12             19
HETNAM     F12 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
FORMUL      F12    C7 H7 N1 O3 S1

RESIDUE   F13     31
CONECT      F21    1 C16
CONECT      C16    3 F21  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C14  H19
CONECT      C14    3 C15  C19  C13
CONECT      C13    3 C14  O20  N12
CONECT      O20    1 C13
CONECT      N12    3 C13  C10 HN12
CONECT      C10    3 N12  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  C4
CONECT      C11    3 C10  C6   H11
CONECT      C4     3 C6   N5   N3
CONECT      N5     2 C4   N1
CONECT      N1     2 N5   N2
CONECT      N2     2 N1   N3
CONECT      N3     3 C4   N2   HN3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN12    1 N12
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HN3    1 N3
END   
HET    F13             31
HETNAM     F13 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
FORMUL      F13    C14 H10 F1 N5 O1

RESIDUE   F15     47
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   H22  H23
CONECT      C5     4 C4   C8   H24  H25
CONECT      C6     4 C7   C8   H26  H1
CONECT      C7     4 C6   C9   H27  H2
CONECT      C8     4 C5   C6   H28  H29
CONECT      C9     4 C7   C10  H30  H31
CONECT      C10    4 C9   C11  H33  H5
CONECT      C11    4 C10  C12  H34  H6
CONECT      C12    4 C11  C13  H36  H37
CONECT      C13    4 C12  C2   H3   H4
CONECT      C2     4 C13  C3   H7   H8
CONECT      C3     4 C2   C14  H9   H10
CONECT      C14    4 C3   C15  H11  H12
CONECT      C15    4 C14  H13  H14  H15
CONECT      HO2    1 O2
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C5
CONECT      H25    1 C5
CONECT      H26    1 C6
CONECT      H1     1 C6
CONECT      H27    1 C7
CONECT      H2     1 C7
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H33    1 C10
CONECT      H5     1 C10
CONECT      H34    1 C11
CONECT      H6     1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C15
END   
HET    F15             47
HETNAM     F15 PENTADECANOIC ACID
FORMUL      F15    C15 H30 O2

RESIDUE   F16     22
CONECT      C1     3 C3   S6   C10
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   N5   O9
CONECT      N5     3 C4   S6   H5
CONECT      S6     4 C1   N5   O7   O8
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      O9     1 C4
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O1
CONECT      C15    3 C10  C14  H15
CONECT      O1     2 C14  H1
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H1     1 O1
END   
HET    F16             22
HETNAM     F16 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
FORMUL      F16    C9 H7 N1 O4 S1

RESIDUE   F17     77
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H6
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    3 C20  O24  N25
CONECT      O24    1 C21
CONECT      N25    3 C21  C26  H25
CONECT      C26    4 N25  C27  C7   H26
CONECT      C27    3 C26  O30  N31
CONECT      O30    1 C27
CONECT      N31    3 C27  C32  H31
CONECT      C32    4 N31  C33  C35  H32
CONECT      C33    3 C32  O34  N40
CONECT      O34    1 C33
CONECT      C35    4 C32  C64 H351 H352
CONECT      N40    3 C33 H401 H402
CONECT      C43    3 C46  C50  C7
CONECT      C46    3 C43  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C43  C49  H50
CONECT      C7     4 C26  C43 H7C1 H7C2
CONECT      C71    3 C72  S75  C61
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  N74  O78
CONECT      N74    3 C73  S75  H74
CONECT      S75    4 C71  N74  O67  O77
CONECT      O67    1 S75
CONECT      O77    1 S75
CONECT      O78    1 C73
CONECT      C61    3 C71  C62  C66
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C35  C63  C65
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C61  C65  H66
CONECT      C8     3 C9   N1   O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   S1
CONECT      S1     4 C10  N1   O2   O3
CONECT      N1     3 C8   S1   HA
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H72    1 C72
CONECT      H74    1 N74
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H9     1 C9
CONECT      HA     1 N1
END   
HET    F17             77
HETSYN     F17 ISOTHIAZOLIDANONE ANALOGUE
HETNAM     F17 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHE
HETNAM   2 F17 NYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIH
HETNAM   3 F17 YDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE
FORMUL      F17    C32 H29 N5 O9 S2

RESIDUE   F18     26
CONECT      C3     3 C6   O3   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      O3     2 C3   H3
CONECT      C5     3 C2   C4   N9
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      N9     2 C5   N13
CONECT      N13    2 N9   C14
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  N16  N20
CONECT      N16    3 C19 H161 H162
CONECT      N20    3 C19  N17  H20
CONECT      N17    2 N20  C15
CONECT      C15    3 C14  N17  N18
CONECT      N18    3 C15 H181 H182
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H20    1 N20
CONECT     H181    1 N18
CONECT     H182    1 N18
END   
HET    F18             26
HETSYN     F18 CAN508
HETNAM     F18 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL
FORMUL      F18    C9 H10 N6 O1

RESIDUE   F19     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S11    4 C3   O12  O13  N1
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C16    4 O17  C18 H161 H162
CONECT      O17    2 C16  P
CONECT      C18    4 C16  N1  H181 H182
CONECT      N1     3 S11  C18  HA
CONECT      O20    1 P
CONECT      O21    2 P    H21
CONECT      P      4 O17  O20  O21  O22
CONECT      O22    2 P    H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 N1
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
END   
HET    F19             35
HETNAM     F19 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      F19    C12 H14 N1 O6 P1 S1

RESIDUE   F1A     26
CONECT      N      3 S    HN1  HN2
CONECT      S      4 N    O1   O2   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 C2  H71C H72C H73C
CONECT      C9     4 C6  H91C H92C H93C
CONECT      C8     4 C4  H81C H82C H83C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    F1A             26
HETNAM     F1A 2,4,6-trimethylbenzenesulfonamide
FORMUL      F1A    C9 H13 N1 O2 S1

RESIDUE   F1G     29
CONECT      F18    1 C15
CONECT      C15    4 F18  F16  F17  C12
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      C12    3 C15  C9   N13
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   N14  S11
CONECT      N14    3 C10  C19  N13
CONECT      C19    4 N14 H191 H192 H193
CONECT      N13    2 C12  N14
CONECT      S11    2 C10  C6
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 S11  C8   C5
CONECT      C5     3 C6   O7   N4
CONECT      O7     1 C5
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   HS1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C8
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
END   
HET    F1G             29
HETNAM     F1G 1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-C
HETNAM   2 F1G ARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
FORMUL      F1G    C10 H10 F3 N3 O1 S2

RESIDUE   F1H     44
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C15    3 C16  C20  C14
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C1   H13 H13A
CONECT      C14    4 C15  N11  H14 H14A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C7     4 C6   S8   H7   H7A
CONECT      C5     4 C6   C3   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C3     3 C5   O4   N2
CONECT      C1     4 C13  C9   N2   H1
CONECT      O4     1 C3
CONECT      S8     2 C7   HS8
CONECT      N2     3 C3   C1   HN2
CONECT      N11    3 C12  C14  C10
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      HS8    1 S8
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F1H             44
HETSYN     F1H N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide
HETNAM     F1H N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
FORMUL      F1H    C16 H24 N2 O1 S1

RESIDUE   F1I     52
CONECT      C28    4 O25  H28 H28A H28B
CONECT      C27    4 O26  H27 H27A H27B
CONECT      O25    2 C28  C20
CONECT      C16    3 C17  C15  O26
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 O25  C15  C19
CONECT      C15    3 C16  C20  C14
CONECT      C12    4 C13  N11  H12 H12A
CONECT      C13    4 C12  C1   H13 H13A
CONECT      C14    4 C15  N11  H14 H14A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C7     4 C6   S8   H7   H7A
CONECT      C5     4 C6   C3   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C3     3 C5   O4   N2
CONECT      C1     4 C13  C9   N2   H1
CONECT      O4     1 C3
CONECT      S8     2 C7   HS8
CONECT      N2     3 C3   C1   HN2
CONECT      N11    3 C12  C14  C10
CONECT      O26    2 C27  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      HS8    1 S8
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F1I             52
HETSYN     F1I N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-
HETSYN   2 F1I butyramide
HETNAM     F1I N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbut
HETNAM   2 F1I anamide
FORMUL      F1I    C18 H28 N2 O3 S1

RESIDUE   F1J     40
CONECT      C15    3 C5   O17  N16
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C8   H13
CONECT      C11    3 C12  C10  F14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C7
CONECT      C7     4 C8   N3   H7   H7A
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C15  C4   N6   H5
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C2   N6   H1   H1A
CONECT      O17    1 C15
CONECT      N16    3 C15  C18 HN16
CONECT      C18    4 N16  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19 HS20
CONECT      N6     3 C5   C1   HN6
CONECT      N3     3 C7   C4   C2
CONECT      F14    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HS20    1 S20
CONECT      HN6    1 N6
END   
HET    F1J             40
HETSYN     F1J 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-merc
HETSYN   2 F1J apto-ethyl)-amide
HETNAM     F1J (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2
HETNAM   2 F1J -carboxamide
FORMUL      F1J    C14 H20 F1 N3 O1 S1

RESIDUE   F1K     43
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  F25  C21
CONECT      C20    3 C21  C19  H20
CONECT      C12    4 C11  S13  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  N8   H10 H10A
CONECT      C7     3 C5   O9   N8
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C7   C4   N6   H5
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C2   N6   H1   H1A
CONECT      F25    1 C22
CONECT      C21    3 C22  C20  H21
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N3   H18 H18A
CONECT      N3     3 C4   C2   C18
CONECT      N6     3 C5   C1   HN6
CONECT      O9     1 C7
CONECT      N8     3 C10  C7   HN8
CONECT      S13    2 C12 HS13
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT     HS13    1 S13
END   
HET    F1K             43
HETSYN     F1K 4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(3-merc
HETSYN   2 F1K apto-propyl)-amide
HETNAM     F1K (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-
HETNAM   2 F1K 2-carboxamide
FORMUL      F1K    C15 H22 F1 N3 O1 S1

RESIDUE   F1L     52
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C26    4 O25  H26 H26A H26B
CONECT      C24    3 C23  O25  C19
CONECT      C23    3 C24  C22  O27
CONECT      C22    3 C23  C21  H22
CONECT      O25    2 C26  C24
CONECT      C20    3 C21  C19  H20
CONECT      C12    4 C11  S13  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C8   H10 H10A
CONECT      C8     3 C10  N7   O9
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C1   N7   H6
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT     BR29    1 C21
CONECT      C21    3 C22  C20 BR29
CONECT      O27    2 C28  C23
CONECT      C19    3 C24  C20  C18
CONECT      C18    4 C19  N3   H18 H18A
CONECT      N3     3 C4   C2   C18
CONECT      N7     3 C8   C6   HN7
CONECT      O9     1 C8
CONECT      S13    2 C12 HS13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT     HS13    1 S13
END   
HET    F1L             52
HETSYN     F1L N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-m
HETSYN   2 F1L ercapto-butyramide
HETNAM     F1L N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sul
HETNAM   2 F1L fanylbutanamide
FORMUL      F1L    C18 H27 Br1 N2 O3 S1

RESIDUE   F1M     67
CONECT      C1     3 C2   C    O9
CONECT      C2     3 C1   C5   O24
CONECT      C3     4 C    N    H3   H3A
CONECT      C7     3 C22  N10  O15
CONECT      C8     3 C11  C    H8
CONECT      C11    3 C8   C5   CL
CONECT      C13    4 N    C18  H13 H13A
CONECT      C14    4 C19  N    H14 H14A
CONECT      C16    3 C4   C25  H16
CONECT      C19    4 C14  C20  H19 H19A
CONECT      C20    4 C19  N10  C18  H20
CONECT      C22    4 C7   O21  H22 H22A
CONECT      C27    4 C30  O9   C29  H27
CONECT      C30    4 C27  H30 H30A H30B
CONECT      S      4 C4   O    O6   N12
CONECT      C      3 C1   C3   C8
CONECT      N      3 C3   C13  C14
CONECT      C4     3 C16  S    C17
CONECT      C5     3 C2   C11  H5
CONECT      O      1 S
CONECT      O6     1 S
CONECT      O9     2 C1   C27
CONECT      N10    3 C7   C20 HN10
CONECT      N12    3 S   HN12 HN1A
CONECT      O15    1 C7
CONECT      C17    3 C4   C26  H17
CONECT      C18    4 C13  C20  H18 H18A
CONECT      O21    2 C22  C23
CONECT      C23    3 O21  C25  C26
CONECT      O24    2 C2   C28
CONECT      CL     1 C11
CONECT      C25    3 C16  C23  H25
CONECT      C26    3 C17  C23  H26
CONECT      C28    4 O24  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    F1M             67
HETSYN     F1M N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin
HETSYN   2 F1M -4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
HETNAM     F1M N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper
HETNAM   2 F1M idin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
FORMUL      F1M    C24 H32 Cl1 N3 O6 S1

RESIDUE   F1N     70
CONECT      C31    4 O30  C33  C32  H31
CONECT      C28    3 C27  O34  C29
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27 CL36  C25
CONECT      C24    3 C23  C29  C25
CONECT      C23    4 C24  N20  H23 H23A
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C17    4 C22  C18  N4   H17
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C11    3 C12  C10  C6
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   S13
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   O5
CONECT      C3     4 C2   O5   H3   H3A
CONECT      C2     3 C3   N4   O1
CONECT     CL36    1 C26
CONECT      O34    2 C28  C35
CONECT      C35    4 O34  H35 H35A H35B
CONECT      C29    3 C28  C24  O30
CONECT      O30    2 C31  C29
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C25    3 C26  C24  H25
CONECT      N20    3 C23  C21  C19
CONECT      C21    4 C22  N20  H21 H21A
CONECT      C19    4 N20  C18  H19 H19A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N4     3 C17  C2   HN4
CONECT      O1     1 C2
CONECT      O5     2 C6   C3
CONECT      S13    4 C9   O15  O16  N14
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      N14    3 S13 HN14 HN1A
CONECT      H31    1 C31
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN4    1 N4
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
END   
HET    F1N             70
HETSYN     F1N N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin
HETSYN   2 F1N -4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
HETNAM     F1N N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piper
HETNAM   2 F1N idin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
FORMUL      F1N    C25 H34 Cl1 N3 O6 S1

RESIDUE   F1P     29
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C2   C6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H2P
CONECT      O3P    2 P1   H3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    F1P             29
HETSYN     F1P BETA-D-FRUCTOPYRANOSE-1-PHOSPHATE, ((2R,3S,4R,5R)-TETRA
HETSYN   2 F1P HYDRO-2,3,4,5-TETRAHYDROXY-2H-PYRAN-2-YL)METHYL DIHYDRO
HETSYN   3 F1P GEN PHOSPHATE
HETNAM     F1P 1-O-PHOSPHONO-BETA-D-FRUCTOPYRANOSE
FORMUL      F1P    C6 H13 O9 P1

RESIDUE   F1S     56
CONECT      C31    4 S30  H1   H2   H3
CONECT      S30    4 C31  O32  O33  N27
CONECT      O32    1 S30
CONECT      O33    1 S30
CONECT      N27    3 S30  C26  H4
CONECT      C26    3 N27  C25  C21
CONECT      C25    3 C26  C24  H5
CONECT      C21    3 C26  CL2  N22
CONECT      CL2    1 C21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H6
CONECT      C24    3 C25  C23  N28
CONECT      N28    3 C24  C2   H7
CONECT      C2     3 N28  N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H8
CONECT      C5     3 C6   C15  C4
CONECT      C15    4 C5   C16  C20  H9
CONECT      C16    4 C15  C17  H10  H11
CONECT      C17    4 C16  O18  H12  H13
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H14  H15
CONECT      C20    4 C15  C19  H16  H17
CONECT      C4     3 C5   C3   H18
CONECT      C3     3 C2   C4   C7
CONECT      C7     3 C3   N12  N8
CONECT      N12    2 C7   C11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C13  N10
CONECT      C13    4 C9   H19  H20  H21
CONECT      N10    2 C9   C11
CONECT      C11    3 N12  N10  N14
CONECT      N14    3 C11  H22  H23
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 N27
CONECT      H5     1 C25
CONECT      H6     1 C23
CONECT      H7     1 N28
CONECT      H8     1 C6
CONECT      H9     1 C15
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C4
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      H22    1 N14
CONECT      H23    1 N14
END   
HET    F1S             56
HETNAM     F1S N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetra
HETNAM   2 F1S hydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin
HETNAM   3 F1S -3-yl)methanesulfonamide
FORMUL      F1S    C20 H23 Cl1 N8 O3 S1

RESIDUE   F1X     29
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    F1X             29
HETSYN     F1X beta D-Fructose 1-phosphate
HETNAM     F1X 1-O-phosphono-beta-D-fructofuranose
FORMUL      F1X    C6 H13 O9 P1

RESIDUE   F20     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    3 C67  C74  C78
CONECT      C74    3 C71  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C76  C78  H77
CONECT      C78    3 C71  C77  H78
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT      H77    1 C77
CONECT      H78    1 C78
END   
HET    F20             67
HETSYN     F20 ISOTHIAZOLIDINONE ANALOG
HETNAM     F20 N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTH
HETNAM   2 F20 IAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
FORMUL      F20    C28 H28 N4 O6 S1

RESIDUE   F21     40
CONECT      C12    4 C13  N1  H121 H122
CONECT      C13    4 C12  S2  H131 H132
CONECT      S2     2 C13  C15
CONECT      C15    4 S2   C14 H151 H152
CONECT      C14    4 C15  N1  H141 H142
CONECT      N1     3 C12  C14  S1
CONECT      S1     4 N1   O2   O1   C7
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C7     3 S1   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C1   C10
CONECT      C1     4 C9   N2   H11  H12
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C11  C4   H3
CONECT      C11    4 C3   F1  H111 H112
CONECT      F1     1 C11
CONECT      C4     4 C3   C10  H41  H42
CONECT      C10    3 C9   C4   C5
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C7   C5   H6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    F21             40
HETSYN     F21 3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETR
HETSYN   2 F21 AHYDROISOQUINOLINE
HETNAM     F21 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,
HETNAM   2 F21 2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      F21    C14 H19 F1 N2 O2 S2

RESIDUE   F22     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  H15 H172
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    F22             56
HETNAM     F22 (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoi
HETNAM   2 F22 c acid
FORMUL      F22    C22 H32 O2

RESIDUE   F23     71
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   C5   H4A  H4B
CONECT      C5     4 C4   C6   H5A  H5B
CONECT      C6     4 C5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   C10  H9A  H9B
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO2    1 O2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    F23             71
HETNAM     F23 TRICOSANOIC ACID
FORMUL      F23    C23 H46 O2

RESIDUE   F24     53
CONECT      C1     4 C2   C4   C8   H1
CONECT      O1     1 C3
CONECT      C2     4 C1   C5   O6   H2
CONECT      O2     1 C8
CONECT      C3     3 O1   O4   C6
CONECT      C4     4 C1   O5   H4   H4A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C10  H5   H5A
CONECT      O5     2 C4   HO5
CONECT      C6     3 C3   C9   H6
CONECT      O6     2 C2   HO6
CONECT      C7     4 C14  H7   H7A  H7B
CONECT      C8     3 C1   O2   H8
CONECT      C9     3 C6   C12  C21
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C20  H11 H11A
CONECT      C12    3 C9   C14  H12
CONECT      C13    4 C18  H13 H13A H13B
CONECT      C14    3 C7   C12  C16
CONECT      C16    4 C14  C18  H16 H16A
CONECT      C18    4 C13  C16  C20  H18
CONECT      C20    4 C11  C18  H20 H20A
CONECT      C21    4 C9   H21 H21A H21B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    F24             53
HETSYN     F24 Antibiotic 1233A, Bound Form
HETNAM     F24 (7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethylt
HETNAM   2 F24 etradeca-2,4-dienoic acid
FORMUL      F24    C18 H30 O5

RESIDUE   F25     59
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H25
CONECT      C31    3 C32  C30  H26
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H28
CONECT      C25    3 C24  C26  H29
CONECT      C17    4 N19  C16  C18  H17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H142 H141
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     4 C4   N1   N2   H33
CONECT      N1     3 C3   H12  HN1
CONECT      N2     3 C3   H23  HN2
CONECT      C22    4 C20  C16  C10  H22
CONECT      C18    4 C17  F33  F32  H18
CONECT      F33    1 C18
CONECT      F32    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C32
CONECT      H26    1 C31
CONECT      H28    1 C26
CONECT      H29    1 C25
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H33    1 C3
CONECT      H12    1 N1
CONECT      HN1    1 N1
CONECT      H23    1 N2
CONECT      HN2    1 N2
CONECT      H22    1 C22
CONECT      H18    1 C18
END   
HET    F25             59
HETNAM     F25 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZ
HETNAM   2 F25 YL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMI
HETNAM   3 F25 DINE
FORMUL      F25    C24 H27 F3 N4 O1

RESIDUE   F27     48
CONECT      C12    4 C13  C29  H12 H12A
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  N16  O19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C15  C18
CONECT      C20    3 C18  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      C29    4 C12  C30  H29 H29A
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C33  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    F27             48
HETSYN     F27 6-(2-(3-(biphenyl-4-yl)propanoyl)oxazol-5-yl)picolinate
HETNAM     F27 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridin
HETNAM   2 F27 e-2-carboxylic acid
FORMUL      F27    C24 H18 N2 O4

RESIDUE   F29     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  C3
CONECT      N30    3 C27 H301 H302
CONECT      C3     4 N29  C7   H31  H32
CONECT      C7     3 C3   C17  H7
CONECT      C17    3 C7  H171 H172
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H7     1 C7
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    F29             45
HETSYN     F29 FR296110
HETNAM     F29 1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRA
HETNAM   2 F29 ZOLO[3,4-C]PYRIDAZIN-3-AMINE
FORMUL      F29    C21 H17 N7

RESIDUE   F2A     48
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    F2A             48
HETNAM     F2A 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)ph
HETNAM   2 F2A osphoryl]methyl}phosphoryl]adenosine
FORMUL      F2A    C11 H18 N5 O11 P3

RESIDUE   F2B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20  F21
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C19
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
END   
HET    F2B             34
HETNAM     F2B N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F2B    C14 H12 F2 N2 O3 S1

RESIDUE   F2C     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  N16  O19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C17  O19  C20
CONECT      O19    2 C15  C18
CONECT      C20    3 C18  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C22  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
END   
HET    F2C             50
HETSYN     F2C 6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate
HETNAM     F2C 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-car
HETNAM   2 F2C boxylic acid
FORMUL      F2C    C22 H22 N2 O4

RESIDUE   F2F     23
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  F2   CZ
CONECT      F2     1 CE2
CONECT      CZ     3 CE2  F1   CE1
CONECT      F1     1 CZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HXT    1 OXT
END   
HET    F2F             23
HETNAM     F2F 3,4-difluoro-L-phenylalanine
FORMUL      F2F    C9 H9 F2 N1 O2

RESIDUE   F2G     76
CONECT      O22    2 C21  H22
CONECT      C21    4 O22  O23  N1   H21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  C30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      N1     3 C21  C2   HN1
CONECT      C2     4 N1   C3   C6   H2
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C4     4 C3   H41  H42  H43
CONECT      C6     4 C2   O7   N8   H6
CONECT      O7     2 C6   HO7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   O12  N13  H11
CONECT      O12    2 C11  H12
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C19  C15  H14
CONECT      C19    4 C14  C31  O20  H19
CONECT      C31    4 C19 H311 H312 H313
CONECT      O20    2 C19  H20
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O17  O18  H16
CONECT      O17    2 C16  H17
CONECT      O18    2 C16  H18
CONECT      H22    1 O22
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H20    1 O20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    F2G             76
HETNAM     F2G 3-(2-{2-[(CYCLOHEXYLMETHOXY-HYDRO-METHYL)-AMINO]-1-HYDR
HETNAM   2 F2G OXY-3-METHYL-BUTYLAMINO}-1-HYDROXY-PROPYLAMINO)-PENTANE
HETNAM   3 F2G -1,1,4-TRIOL
FORMUL      F2G    C21 H45 N3 O7

RESIDUE   F2I     79
CONECT      N1     3 C8   C15  HN1
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C    O    N
CONECT      C7     4 C2   H71  H72  H73
CONECT      C8     3 N1   C4   O1
CONECT      C10    4 C13  N   H101 H102
CONECT      C13    4 C10  C14 H131 H132
CONECT      C15    4 N1   C17  C16  H15
CONECT      C17    4 C15  C28 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  I
CONECT      C26    3 C27  C31  F
CONECT      C28    3 C17  C27  C29
CONECT      C      3 C5   C6   C1
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O      1 C6
CONECT      N      3 C6   C10  C9
CONECT      C9     4 N    C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      O1     1 C8
CONECT      C16    4 C15  C18  O2   H16
CONECT      C18    4 C16  N2  H181 H182
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 C20  N2  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      I      1 C24
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F1
CONECT      C31    3 C26  C30  H31
CONECT      F      1 C26
CONECT      F1     1 C30
CONECT      O2     2 C16  HO2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HO2    1 O2
END   
HET    F2I             79
HETNAM     F2I N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODO
HETNAM   2 F2I BENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMID
HETNAM   3 F2I E
FORMUL      F2I    C32 H38 F2 I1 N3 O3

RESIDUE   F2N    106
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CCG    3 CCH  CCF  HCG
CONECT      CCH    3 CCG  CCI  HCH
CONECT      CCI    3 CCH  CCJ  HCI
CONECT      CCJ    3 CCI  CCK  HCJ
CONECT      CCK    3 CCJ  CCF  HCK
CONECT      CCF    3 CCG  CCK  CCD
CONECT      CCD    4 CCF  CCE HCD1 HCD2
CONECT      CCE    4 CCD  CCC HCE1 HCE2
CONECT      CCC    3 CCE  OCB  NBD
CONECT      OCB    1 CCC
CONECT      NBD    3 CCC  CBE  CBC
CONECT      CBE    3 NBD  CBL  CBF
CONECT      CBL    3 CBE  CBK  NBM
CONECT      CBK    3 CBL  CBI  HBK
CONECT      CBI    3 CBK  CBJ  CBG
CONECT      CBJ    4 CBI HBJ1 HBJ2 HBJ3
CONECT      CBG    3 CBI  CBH  CBF
CONECT      CBH    4 CBG HBH1 HBH2 HBH3
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBC    3 NBD  CBA  CBN
CONECT      CBA    3 CBC  OBB  NAZ
CONECT      OBB    1 CBA
CONECT      NAZ    3 CBA  CAY HNAZ
CONECT      CAY    3 NAZ  OAY  NAW
CONECT      OAY    1 CAY
CONECT      NAW    3 CAY  CBN HNAW
CONECT      CBN    3 CBC  NAW  NBM
CONECT      NBM    3 CBL  CBN  CBO
CONECT      CBO    4 NBM  CBP HBO1 HBO2
CONECT      CBP    4 CBO  OBQ  CBR  HBP
CONECT      OBQ    2 CBP HOBQ
CONECT      CBR    4 CBP  OBS  CBT  HBR
CONECT      OBS    2 CBR HOBS
CONECT      CBT    4 CBR  OBU  CBV  HBT
CONECT      OBU    2 CBT HOBU
CONECT      CBV    4 CBT  OBW HBV1 HBV2
CONECT      OBW    2 CBV  PBX
CONECT      PBX    4 OBW  OBY  OBZ  OCA
CONECT      OBY    1 PBX
CONECT      OBZ    2 PBX HOBZ
CONECT      OCA    2 PBX  PAA
CONECT      PAA    4 OCA  OAB  OAC  O5'
CONECT      OAB    1 PAA
CONECT      OAC    2 PAA HOAC
CONECT      O5'    2 PAA  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      H8     1 C8
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT      HBK    1 CBK
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBJ3    1 CBJ
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBH3    1 CBH
CONECT      HBF    1 CBF
CONECT     HNAZ    1 NAZ
CONECT     HNAW    1 NAW
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT      HBP    1 CBP
CONECT     HOBQ    1 OBQ
CONECT      HBR    1 CBR
CONECT     HOBS    1 OBS
CONECT      HBT    1 CBT
CONECT     HOBU    1 OBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
xxCONECT     HOBZ    1 OBZ
xxCONECT     HOAC    1 OAC
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    F2N            106
HETSYN     F2N 1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTI
HETSYN   2 F2N DE
HETNAM     F2N [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 F2N ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2
HETNAM   3 F2N ,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[
HETNAM   4 F2N G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN
HETNAM   5 F2N  DIPHOSPHATE
FORMUL      F2N    C36 H43 N9 O16 P2

RESIDUE   F2O      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    F2O              3
HETNAM     F2O MU-OXO-DIIRON(III)
FORMUL      F2O    Fe2 O1

RESIDUE   F2P     36
CONECT      P1     4 O1   O11  O12  O13
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HD
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   P6
CONECT      O11    2 P1   H11
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      P6     4 O6   O61  O62  O63
CONECT      O61    1 P6
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      HD     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    F2P             36
HETNAM     F2P 1,6-DI-O-PHOSPHONO-D-ALLITOL
FORMUL      F2P    C6 H16 O12 P2

RESIDUE   F2Y     24
CONECT      OXT    2 C    H1
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H8
CONECT      CE1    3 CD1  F1   CZ
CONECT      F1     1 CE1
CONECT      CD2    3 CG   CE2  H9
CONECT      CE2    3 CD2  F2   CZ
CONECT      F2     1 CE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H10
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD1
CONECT      H9     1 CD2
CONECT      H10    1 OH
END   
HET    F2Y             24
HETNAM     F2Y 3,5-difluoro-L-tyrosine
FORMUL      F2Y    C9 H9 F2 N1 O3

RESIDUE   F32     56
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  C10  H45
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      C7     3 C8   C24  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C18  S1
CONECT      C18    3 C9   C20  N1
CONECT      C20    3 C18  C24  H20
CONECT      C24    3 C7   C20  H24
CONECT      S1     2 C9   C10
CONECT      C10    3 N45  S1   N1
CONECT      N1     2 C18  C10
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H24    1 C24
END   
HET    F32             56
HETNAM     F32 (5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTH
HETNAM   2 F32 IAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-D
HETNAM   3 F32 IOXIDE
FORMUL      F32    C25 H21 N5 O3 S2

RESIDUE   F33     36
CONECT      O      1 C4
CONECT      C4     3 O    N    O10
CONECT      C1     4 O10  C2  H11C H12C
CONECT      N      3 C4   C5   C2
CONECT      C5     3 N    C10  C6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      O10    2 C4   C1
CONECT      C8     3 C9   C7   C11
CONECT      C11    3 C8   N2   N1
CONECT      N2     3 C11  C18  H2
CONECT      C18    3 N2   O1   C17
CONECT      O1     1 C18
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C18  C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C2     4 C1   N   H21C H22C
CONECT      C16    3 C17  C15  H16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    F33             36
HETNAM     F33 2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUIN
HETNAM   2 F33 AZOLIN-4-ONE
FORMUL      F33    C17 H13 N3 O3

RESIDUE   F34     30
CONECT      O8     1 C8
CONECT      C8     3 O8   C9   N2
CONECT      C9     4 C8  H91C H92C H93C
CONECT      N2     3 C8   C3   H2
CONECT      C3     4 N2   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HC
CONECT      C7     4 C6   N1  H71C H72C
CONECT      N1     3 C7   C2   H1
CONECT      C2     4 C3   N1  H21C H22C
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT      H6     1 C6
CONECT      HC     1 O6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 N1
END   
HET    F34             30
HETNAM     F34 N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide
FORMUL      F34    C8 H16 N2 O4

RESIDUE   F35     39
CONECT      O1     1 C2
CONECT      C2     3 O1   N    N1
CONECT      N      3 C2   C1   H
CONECT      C1     4 N    C   H11C H12C
CONECT      C      3 C1   O    N1
CONECT      O      1 C
CONECT      N1     3 C2   C    C3
CONECT      C3     4 N1   C4  H31C H32C
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   N3   N2
CONECT      N3     3 C10  C17  H3
CONECT      C17    3 N3   O2   C12
CONECT      O2     1 C17
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H      1 N
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    F35             39
HETNAM     F35 3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl
HETNAM   2 F35 ]imidazolidine-2,4-dione
FORMUL      F35    C18 H14 N4 O3

RESIDUE   F36     32
CONECT      O1     1 C13
CONECT      C13    3 O1   N1   C8
CONECT      N1     3 C13  C6   H1
CONECT      C6     3 N1   C3   N
CONECT      C3     3 C6   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C20  HA
CONECT      O      1 CAA
CONECT      C5     3 C4   C20  H5
CONECT      C4     3 C3   C5   H4
CONECT      N      2 C6   C7
CONECT      C7     3 N    C8   C12
CONECT      C20    3 C1   C5   CAA
CONECT      C8     3 C13  C7   C9
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      CAA    3 O    C20  C
CONECT      C      4 CAA  HC1  HC2  HC3
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    F36             32
HETNAM     F36 2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one
FORMUL      F36    C16 H12 N2 O2

RESIDUE   F37     39
CONECT      O      1 C2
CONECT      C2     3 O    N1   N
CONECT      N1     3 C2   C3   H1
CONECT      C3     3 N1   O1   C1
CONECT      O1     1 C3
CONECT      N      3 C2   C1   H
CONECT      C1     4 C3   N    C    C4
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   C10
CONECT      C10    3 C7   N3   N2
CONECT      N3     3 C10  C17  H3
CONECT      C17    3 N3   O2   C12
CONECT      O2     1 C17
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C17  C11  C13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 N1
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    F37             39
HETNAM     F37 (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)
HETNAM   2 F37 phenyl]imidazolidine-2,4-dione
FORMUL      F37    C18 H14 N4 O3

RESIDUE   F38     35
CONECT      OAD    1 S
CONECT      OAB    1 S
CONECT      CAF    3 CAG  C1   HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAJ    3 CAI  C1   HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  CAK
CONECT      CAK    3 CAH  N1   N
CONECT      CAT    3 CAS  CAO  N
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  N1   OAN
CONECT      N10    3 S   H101 H102
CONECT      N1     3 CAK  CAM  H1
CONECT      OAN    1 CAM
CONECT      N      2 CAK  CAT
CONECT      C      4 S    C1   HC1  HC2
CONECT      S      4 OAD  OAB  N10  C
CONECT      C1     3 CAF  CAJ  C
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      H1     1 N1
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    F38             35
HETNAM     F38 [4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesul
HETNAM   2 F38 fonamide
FORMUL      F38    C15 H13 N3 O3 S1

RESIDUE   F3A     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      F2A    1 C3A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   F1A  F2A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    F3A             48
HETNAM     F3A 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)p
HETNAM   2 F3A hosphoryl]methyl}(hydroxy)phosphoryl]adenosine
FORMUL      F3A    C11 H16 F2 N5 O11 P3

RESIDUE   F3B     12
CONECT      CL6    1 C6
CONECT      C6     3 CL6  C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   CL4  C3
CONECT      CL4    1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   CL2
CONECT      CL2    1 C2
END   
HET    F3B             12
HETNAM     F3B 1,3,5-trichloro-2,4,6-trifluorobenzene
FORMUL      F3B    C6 Cl3 F3

RESIDUE   F3F     33
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    2 CAF  CAH
CONECT      CAH    2 CAG  CAI
CONECT      CAI    3 CAH  OAM  CAJ
CONECT      OAM    2 CAI  CAL
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 OAM  CAK  CAN
CONECT      CAN    3 CAL  OAY  SAO
CONECT      OAY    1 CAN
CONECT      SAO    2 CAN  CAP
CONECT      CAP    3 SAO  NAT  NAQ
CONECT      NAT    3 CAP  CAS  HAT
CONECT      CAS    3 NAT  CAU  NAR
CONECT      CAU    4 CAS  FAW  FAX  FAV
CONECT      FAW    1 CAU
CONECT      FAX    1 CAU
CONECT      FAV    1 CAU
CONECT      NAR    2 CAS  NAQ
CONECT      NAQ    2 CAP  NAR
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 NAT
END   
HET    F3F             33
HETNAM     F3F S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYL
HETNAM   2 F3F ETHYNYL)FURAN-2-CARBOTHIOATE
FORMUL      F3F    C16 H8 F3 N3 O2 S1

RESIDUE   F3H     39
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  C6'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6'    4 C1'  O4'  H6' H6'A
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    F3H             39
HETSYN     F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(thymin-1-yl)-D-altr
HETSYN   2 F3H itol-5-dihydrogenphosphate
HETNAM     F3H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-
HETNAM   2 F3H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol
FORMUL      F3H    C11 H16 F1 N2 O8 P1

RESIDUE   F3M     23
CONECT      N      3 C4   HN   HNA
CONECT      C1     3 O1   C2   O2
CONECT      F1     1 C5
CONECT      O1     2 C1   CA
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C5
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C5
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    C3   C5   H4
CONECT      C5     4 F1   F2   F3   C4
CONECT      CA     4 O1   HA   HAA  HAB
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
END   
HET    F3M             23
HETNAM     F3M methyl 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-p
HETNAM   2 F3M entonate
FORMUL      F3M    C6 H10 F3 N1 O3

RESIDUE   F3P     43
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   F    H2
CONECT      C3     4 C2   C4   C10  O1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C3  H101 H102 H103
CONECT      F      1 C2
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      O1B    1 PB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    F3P             43
HETSYN     F3P 2-FLUOROLINALYL DIPHOSPHATE
HETNAM     F3P (1S)-1-[(1S)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 F3P EN DIPHOSPHATE
FORMUL      F3P    C10 H23 F1 O7 P2

RESIDUE   F3S      7
CONECT      FE1    3 S1   S2   S3
CONECT      FE3    3 S1   S3   S4
CONECT      FE4    3 S2   S3   S4
CONECT      S1     2 FE1  FE3
CONECT      S2     2 FE1  FE4
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
END   
HET    F3S              7
HETNAM     F3S FE3-S4 CLUSTER
FORMUL      F3S    Fe3 S4

RESIDUE   F3T     20
CONECT      N      3 C4   HN   HNA
CONECT      C1     3 O1   C2   O2
CONECT      F1     1 C5
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C5
CONECT      O2     1 C1
CONECT      C3     4 C2   O3   C4   H3
CONECT      F3     1 C5
CONECT      O3     2 C3   HO3
CONECT      C4     4 N    C3   C5   H4
CONECT      C5     4 F1   F2   F3   C4
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
END   
HET    F3T             20
HETNAM     F3T 4-amino-2,4,5-trideoxy-5,5,5-trifluoro-L-threo-pentonic
HETNAM   2 F3T  acid
FORMUL      F3T    C5 H8 F3 N1 O3

RESIDUE   F40     27
CONECT      O      1 C
CONECT      C      3 O    N    C3
CONECT      N      3 C    C1   H
CONECT      C1     3 N    C8   N1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C    C2   C4
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H      1 N
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    F40             27
HETNAM     F40 2-phenyl-3H-quinazolin-4-one
FORMUL      F40    C14 H10 N2 O1

RESIDUE   F41     37
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     4 N4   C8   H7   H7A
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C13  C18
CONECT      C18    4 O17  O19  H18 H18A
CONECT      O19    2 C14  C18
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    F41             37
HETNAM     F41 N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
FORMUL      F41    C14 H18 N2 O3

RESIDUE   F42     89
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C10
CONECT      C5     3 C4A  C5A  H5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   O8M  C9
CONECT      O8M    2 C8  HM81
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C1I
CONECT      C1I    4 O3P  C2I  C3I H1I1
CONECT      C2I    4 C1I H2I1 H2I2 H2I3
CONECT      C3I    3 C1I  O3I  N1H
CONECT      O3I    1 C3I
CONECT      N1H    3 C3I  C1H HNH1
CONECT      C1H    4 N1H  C2H  C3H H1H1
CONECT      C2H    3 C1H  O2U  O2T
CONECT      O2U    2 C2H  HXU
CONECT      O2T    1 C2H
CONECT      C3H    4 C1H  C4H H3H1 H3H2
CONECT      C4H    4 C3H  C5H H4H1 H4H2
CONECT      C5H    3 C4H  O5H  N1G
CONECT      O5H    1 C5H
CONECT      N1G    3 C5H  C1G HNG1
CONECT      C1G    4 N1G  C2G  C3G H1G1
CONECT      C2G    3 C1G  O2V  O2W
CONECT      O2V    2 C2G  HXV
CONECT      O2W    1 C2G
CONECT      C3G    4 C1G  C4G H3G1 H3G2
CONECT      C4G    4 C3G  C5G H4G1 H4G2
CONECT      C5G    3 C4G  O6G  O7G
CONECT      O6G    2 C5G  HXT
CONECT      O7G    1 C5G
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HC7    1 C7
CONECT     HM81    1 O8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
CONECT     H1I1    1 C1I
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT     HNH1    1 N1H
CONECT     H1H1    1 C1H
CONECT      HXU    1 O2U
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H4H1    1 C4H
CONECT     H4H2    1 C4H
CONECT     HNG1    1 N1G
CONECT     H1G1    1 C1G
CONECT      HXV    1 O2V
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H4G1    1 C4G
CONECT     H4G2    1 C4G
CONECT      HXT    1 O6G
END   
HET    F42             89
HETNAM     F42 COENZYME F420
FORMUL      F42    C29 H36 N5 O18 P1

RESIDUE   F43    111
CONECT      NI     4 NA   NB   NC   ND
CONECT      NA     3 NI   C1A  C4A
CONECT      CHA    4 C1A  C4D HHA1 HHA2
CONECT      C1A    3 NA   CHA  C2A
CONECT      C2A    4 C1A  C3A  C5A  C9A
CONECT      C3A    4 C2A  C4A  CAA  H3A
CONECT      C4A    4 NA   C3A  CHB  H4A
CONECT      C5A    4 C2A  C6A H5A1 H5A2
CONECT      C6A    3 C5A  O7A  N8A
CONECT      O7A    1 C6A
CONECT      N8A    3 C6A HN81 HN82
CONECT      C9A    4 C2A H9A1 H9A2 H9A3
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  ODA  OEA
CONECT      ODA    2 CCA  HOA
CONECT      OEA    1 CCA
CONECT      NB     3 NI   C1B  C4B
CONECT      CHB    4 C4A  C1B HHB1 HHB2
CONECT      C1B    4 NB   CHB  C2B  N5B
CONECT      C2B    4 C1B  C3B  C8B  C9B
CONECT      C3B    4 C2B  C4B  CAB  H3B
CONECT      C4B    4 NB   C3B  CHC  H4B
CONECT      N5B    3 C1B  C6B  HN5
CONECT      C6B    3 N5B  O7B  C8B
CONECT      O7B    1 C6B
CONECT      C8B    4 C2B  C6B H8B1 H8B2
CONECT      C9B    4 C2B H9B1 H9B2 H9B3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  ODB  OEB
CONECT      ODB    2 CCB  HOB
CONECT      OEB    1 CCB
CONECT      NC     3 NI   C1C  C4C
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 NC   CHC  C2C
CONECT      C2C    4 C1C  C3C  C5C  H2C
CONECT      C3C    4 C2C  C4C  C8C  H3C
CONECT      C4C    3 NC   C3C  CHD
CONECT      C5C    4 C2C  C6C H5C1 H5C2
CONECT      C6C    3 C5C  O7C  O8C
CONECT      O7C    2 C6C  HO7
CONECT      O8C    1 C6C
CONECT      C8C    4 C3C  C9C H8C1 H8C2
CONECT      C9C    4 C8C  CAC H9C1 H9C2
CONECT      CAC    3 C9C  OBC  OCC
CONECT      OBC    1 CAC
CONECT      OCC    2 CAC  HOC
CONECT      ND     3 NI   C1D  C4D
CONECT      CHD    3 C4C  C1D  C7D
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  C3D  C5D
CONECT      C3D    3 C2D  C4D  C9D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C5D    4 C2D  C6D H5D1 H5D2
CONECT      C6D    4 C5D  C7D H6D1 H6D2
CONECT      C7D    3 CHD  C6D  O8D
CONECT      O8D    1 C7D
CONECT      C9D    4 C3D  CAD H9D1 H9D2
CONECT      CAD    3 C9D  OBD  OCD
CONECT      OBD    1 CAD
CONECT      OCD    2 CAD  HOD
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HN81    1 N8A
CONECT     HN82    1 N8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HOA    1 ODA
CONECT     HHB1    1 CHB
CONECT     HHB2    1 CHB
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      HN5    1 N5B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HOB    1 ODB
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      HO7    1 O7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT      HOC    1 OCC
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     H9D1    1 C9D
CONECT     H9D2    1 C9D
CONECT      HOD    1 OCD
END   
HET    F43            111
HETNAM     F43 FACTOR 430
FORMUL      F43    C42 H49 N6 Ni1 O13

RESIDUE   F46     72
CONECT      OAA    1 CBD
CONECT      OAB    1 CBE
CONECT      FAC    1 CBH
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CBJ  HAG
CONECT      CAH    3 CAF  CBJ  HAH
CONECT      CAI    3 CAK  CBF  HAI
CONECT      CAJ    3 CAN  CBG  HAJ
CONECT      CAK    3 CAI  CBH  HAK
CONECT      CAL    3 CAM  CBI  HAL
CONECT      CAM    3 CAL  CBK  HAM
CONECT      CAN    3 CAJ  CBN  HAN
CONECT      CAO    3 CBF  CBL  HAO
CONECT      CAP    3 CBG  CBM  HAP
CONECT      CAQ    3 CBI  CBO  HAQ
CONECT      CAR    4 CAU  OBA  HAR HARA
CONECT      CAS    4 CAV  OBA  HAS HASA
CONECT      CAT    4 CAW  OBB  HAT HATA
CONECT      CAU    4 CAR  NBP  HAU HAUA
CONECT      CAV    4 CAS  NBP  HAV HAVA
CONECT      CAW    4 CAT  NBP  HAW HAWA
CONECT      CAX    4 OBC  CBK  HAX HAXA
CONECT      NAY    3 CBD  CBL HNAY
CONECT      NAZ    3 CBF  CBG HNAZ
CONECT      OBA    2 CAR  CAS
CONECT      OBB    2 CAT  CBI
CONECT      OBC    2 CAX  CBM
CONECT      CBD    3 OAA  NAY  CBJ
CONECT      CBE    3 OAB  CBN  CBO
CONECT      CBF    3 CAI  CAO  NAZ
CONECT      CBG    3 CAJ  CAP  NAZ
CONECT      CBH    3 FAC  CAK  CBL
CONECT      CBI    3 CAL  CAQ  OBB
CONECT      CBJ    3 CAG  CAH  CBD
CONECT      CBK    3 CAM  CAX  CBO
CONECT      CBL    3 CAO  NAY  CBH
CONECT      CBM    3 CAP  OBC  CBN
CONECT      CBN    3 CAN  CBE  CBM
CONECT      CBO    3 CAQ  CBE  CBK
CONECT      NBP    3 CAU  CAV  CAW
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
END   
HET    F46             72
HETNAM     F46 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,1
HETNAM   2 F46 1-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
FORMUL      F46    C33 H30 F1 N3 O5

RESIDUE   F47     36
CONECT      F24    1 C21
CONECT      N5     3 C6   C9   N4
CONECT      N7     2 C6   N8
CONECT      C18    3 C23  C1   C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C1     3 C18  C2   N4
CONECT      C2     3 C1   N3   H2
CONECT      C6     3 N5   N7   N3
CONECT      C11    3 C12  C16  C10
CONECT      C13    3 C12  C14  H13
CONECT      N3     2 C2   C6
CONECT      C15    3 C14  C16  H15
CONECT      C12    3 C11  C13  H12
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C14  H17
CONECT      C16    3 C11  C15  H16
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     3 N5   C10  N8
CONECT      N4     2 N5   C1
CONECT      N8     2 N7   C9
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F24  C22  C20
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H17    1 O17
CONECT      H15    1 C15
END   
HET    F47             36
HETNAM     F47 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]tri
HETNAM   2 F47 azin-3-yl]methyl]phenol
FORMUL      F47    C17 H12 F1 N5 O1

RESIDUE   F4C     50
CONECT      N1     3 C8   C2   N2
CONECT      N3     3 C6   C11  HN3
CONECT      C4     3 C10  N2   C3
CONECT      C5     4 C7   F1   F2   F3
CONECT      C6     3 N3   C1   O2
CONECT      C7     3 C5   C17  C9
CONECT      C8     3 N1   C13  C12
CONECT      C10    3 C4   C20  C21
CONECT      C13    3 C8   C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      C17    3 C7   C23  H17
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C10  C19  H21
CONECT      C22    3 C24  C9   H22
CONECT      C24    3 C22  C23  H24
CONECT      F4     1 C14
CONECT      C14    3 C15  F4   C16
CONECT      C16    3 C14  C12  H16
CONECT      C12    3 C8   C16  H12
CONECT      C2     3 N1   O1   C1
CONECT      O1     1 C2
CONECT      N2     2 N1   C4
CONECT      C18    3 C20  N4   H18
CONECT      C19    3 C21  N4   H19
CONECT      N4     2 C18  C19
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C6   C2   C3
CONECT      O2     1 C6
CONECT      C11    4 N3   C9   H11 H11A
CONECT      C9     3 C7   C22  C11
CONECT      C23    3 C17  C24  H23
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      F3     1 C5
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H23    1 C23
END   
HET    F4C             50
HETNAM     F4C 2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoro
HETNAM   2 F4C methyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
FORMUL      F4C    C24 H16 F4 N4 O2

RESIDUE   F4H     39
CONECT      P      4 O6'  O1P  O2P  O3P
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 P    C6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      O1P    2 P    H15
CONECT      O2P    1 P
CONECT      O3P    2 P    H16
xxCONECT      H15    1 O1P
xxCONECT      H16    1 O3P
END   
HET    F4H             39
HETNAM     F4H 1,5-anhydro-2,3-dideoxy-3-fluoro-2-(5-methyl-2,4-dioxo-
HETNAM   2 F4H 3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-mannitol
FORMUL      F4H    C11 H16 F1 N2 O8 P1

RESIDUE   F4M    100
CONECT      O96    1 C5
CONECT      C5     3 O96  N2   H2
CONECT      N2     3 C5   C6   C3
CONECT      C6     3 N2   C7   C9
CONECT      C7     3 C6   N4   N3
CONECT      N4     3 C7   C8   H1
CONECT      C8     3 N4   N6   N5
CONECT      N6     3 C8   H4   H5
CONECT      N5     2 C8   C9
CONECT      C9     3 C6   N5   O1
CONECT      O1     1 C9
CONECT      N3     3 C7   C2   H3
CONECT      C2     4 N3   C1   C3   H6
CONECT      C1     4 C2   H7   H8   H9
CONECT      C3     4 N2   C2   C4   H43
CONECT      C4     4 C3   C31  N1   H10
CONECT      C31    4 C4   H11  H12  H13
CONECT      N1     3 C4   C10  H14
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 C11  C13  H16
CONECT      C15    3 C10  C14  H17
CONECT      C14    3 C15  C13  H18
CONECT      C13    3 C12  C14  C16
CONECT      C16    4 C13  C17  H19  H44
CONECT      C17    4 C16  O16  C18  H20
CONECT      O16    2 C17  H45
CONECT      C18    4 C17  O15  C19  H21
CONECT      O15    2 C18  H22
CONECT      C19    4 C18  O14  C20  H23
CONECT      O14    2 C19  H24
CONECT      C20    4 C19  O2   H25  H26
CONECT      O2     2 C20  C21
CONECT      C21    4 O2   C22  O3   H27
CONECT      C22    4 C21  O13  C23  H28
CONECT      O13    2 C22  H29
CONECT      C23    4 C22  O12  C24  H30
CONECT      O12    2 C23  H31
CONECT      O3     2 C21  C24
CONECT      C24    4 C23  O3   C25  H32
CONECT      C25    4 C24  O4   H33  H34
CONECT      O4     2 C25  P
CONECT      P      4 O4   O5   O6   O7
CONECT      O5     1 P
CONECT      O6     2 P    H35
CONECT      O7     2 P    C26
CONECT      C26    4 O7   C30  C27  H36
CONECT      C30    3 C26  O10  O11
CONECT      O10    2 C30  H37
CONECT      O11    1 C30
CONECT      C27    4 C26  C28  H38  H39
CONECT      C28    4 C27  C29  H40  H41
CONECT      C29    3 C28  O9   O8
CONECT      O9     1 C29
CONECT      O8     2 C29  H42
CONECT      H2     1 C5
CONECT      H4     1 N6
CONECT      H5     1 N6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C4
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 N1
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C15
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 O15
CONECT      H23    1 C19
CONECT      H24    1 O14
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C22
CONECT      H29    1 O13
CONECT      H30    1 C23
CONECT      H31    1 O12
CONECT      H32    1 C24
CONECT      H33    1 C25
CONECT      H34    1 C25
xxCONECT      H35    1 O6
CONECT      H36    1 C26
CONECT      H37    1 O10
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C28
CONECT      H41    1 C28
CONECT      H42    1 O8
CONECT      H1     1 N4
CONECT      H3     1 N3
CONECT      H6     1 C2
CONECT      H43    1 C3
CONECT      H44    1 C16
CONECT      H45    1 O16
END   
HET    F4M            100
HETSYN     F4M N5-formyl-tetrahydromethanopterin
HETNAM     F4M 1-[4-({(1R)-1-[(6S,7R)-2-amino-5-formyl-7-methyl-4-oxo-
HETNAM   2 F4M 1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-
HETNAM   3 F4M 1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(h
HETNAM   4 F4M ydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol
FORMUL      F4M    C31 H45 N6 O17 P1

RESIDUE   F4P     47
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C15  C11  H16
CONECT      C17    3 C18  C8   H17
CONECT      C21    3 C20  C8   H21
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C18    3 C17  C19  H18
CONECT      C20    3 C21  C19  H20
CONECT      C5     3 N6   N4   H5
CONECT      C7     3 N6   N2   H7
CONECT      C11    3 C12  C16  C9
CONECT      C8     3 C17  C21  C9
CONECT      C14    3 C13  C15  F28
CONECT      C19    3 C18  C20  F27
CONECT      C1     3 N2   N24  O3
CONECT      C23    4 C22  N24  H23 H23A
CONECT      C25    4 C26  N24  H25 H25A
CONECT      C22    4 C23  N10  H22 H22A
CONECT      C26    4 C25  N10  H26 H26A
CONECT      C9     4 C11  C8   N10  H9
CONECT      N6     2 C5   C7
CONECT      N4     2 C5   N2
CONECT      N2     3 C7   C1   N4
CONECT      N24    3 C1   C23  C25
CONECT      N10    3 C22  C26  C9
CONECT      O3     1 C1
CONECT      F28    1 C14
CONECT      F27    1 C19
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H9     1 C9
END   
HET    F4P             47
HETNAM     F4P 1-[bis(4-fluorophenyl)methyl]-4-(1H-1,2,4-triazol-1-ylc
HETNAM   2 F4P arbonyl)piperazine
FORMUL      F4P    C20 H19 F2 N5 O1

RESIDUE   F4S      7
CONECT      S1     3 FE1  FE2  FE4
CONECT      FE1    2 S1   S2
CONECT      S2     3 FE1  FE2  FE3
CONECT      FE2    3 S1   S2   S3
CONECT      S3     3 FE2  FE3  FE4
CONECT      FE3    2 S2   S3
CONECT      FE4    2 S1   S3
END   
HET    F4S              7
HETSYN     F4S T-CLUSTER
HETNAM     F4S FE4-S3 CLUSTER
FORMUL      F4S    Fe4 S3

RESIDUE   F50      9
CONECT      C      3 O    OXT  CH3
CONECT      OX1    2 OXT  HX1
CONECT      O      1 C
CONECT      OXT    2 C    OX1
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      HX1    1 OX1
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    F50              9
HETNAM     F50 ETHANEPEROXOIC ACID
FORMUL      F50    C2 H4 O3

RESIDUE   F53     83
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C27  C29
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O8   O26  C31  H27
CONECT      C29    4 O8   C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    F53             83
HETNAM     F53 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-
HETNAM   2 F53 benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfo
HETNAM   3 F53 nyl}amino]-2-hydroxypropyl}carbamate
FORMUL      F53    C30 H42 N2 O8 S1

RESIDUE   F55     41
CONECT      C14    3 C13  C9   H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  CL1  C11
CONECT      CL1    1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F55             41
HETNAM     F55 N-{[(4-chlorophenyl)carbonyl]carbamoyl}-beta-D-glucopyr
HETNAM   2 F55 anosylamine
FORMUL      F55    C14 H17 Cl1 N2 O7

RESIDUE   F58     47
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    F58             47
HETNAM     F58 N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosyl
HETNAM   2 F58 amine
FORMUL      F58    C14 H24 N2 O7

RESIDUE   F59     51
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  C12
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F59             51
HETNAM     F59 N-[(biphenyl-4-ylcarbonyl)carbamoyl]-beta-D-glucopyrano
HETNAM   2 F59 sylamine
FORMUL      F59    C20 H22 N2 O7

RESIDUE   F5B     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
CONECT      H5     1 C5
END   
HET    F5B             12
HETNAM     F5B 1,2,3,4,5-pentafluorobenzene
FORMUL      F5B    C6 H1 F5

RESIDUE   F5H     42
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  C7'  H6'
CONECT      O6'    2 P    C6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
END   
HET    F5H             42
HETNAM     F5H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio
HETNAM   2 F5H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce
HETNAM   3 F5H ro-L-altro-heptitol
FORMUL      F5H    C12 H18 F1 N2 O8 P1

RESIDUE   F5M     45
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C3   C4
CONECT      C3     3 C2   O2   C11
CONECT      O3     1 C6
CONECT      C4     3 O2   C5   C9
CONECT      O4     1 C20
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C20  HO5
CONECT      C6     3 O3   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  NAB
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 O4   O5   C19
CONECT      NAB    3 C17  CAZ  CBC
CONECT      CAZ    3 NAB  CBA  OBK
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 NAB  CBB  OBJ
CONECT      OBJ    1 CBC
CONECT      OBK    1 CAZ
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    F5M             45
HETSYN     F5M fluorescein-5-maleimide
HETNAM     F5M 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-(6-hydroxy-3
HETNAM   2 F5M -oxo-3H-xanthen-9-yl)benzoic acid
FORMUL      F5M    C24 H13 N1 O7

RESIDUE   F5N     32
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N13
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   N6   H5
CONECT      N6     3 C5   C7   C11
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N6   C10  N12
CONECT      N12    2 C4   C11
CONECT      N13    3 C2   C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    F5N             32
HETNAM     F5N 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide
FORMUL      F5N    C15 H13 N3 O1

RESIDUE   F63     27
CONECT      O1     2 C4   C8
CONECT      N2     2 C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   H7
CONECT      C8     3 O1   O9   C12
CONECT      O9     2 C8   C10
CONECT      C10    3 O9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C13    4 C10  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  H15 H15A H15B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    F63             27
HETNAM     F63 N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine
FORMUL      F63    C11 H12 N2 O2

RESIDUE   F68     44
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C15  C13
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   HN2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    F68             44
HETNAM     F68 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyr
HETNAM   2 F68 anosylamine
FORMUL      F68    C15 H20 N2 O7

RESIDUE   F69     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C12
CONECT      C7     3 C1   C8   S11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   S11  H10
CONECT      S11    2 C7   C10
CONECT      C12    4 C6   O13  H12 H12A
CONECT      O13    2 C12 HO13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO13    1 O13
END   
HET    F69             23
HETNAM     F69 (2-thiophen-2-ylphenyl)methanol
FORMUL      F69    C11 H10 O1 S1

RESIDUE   F6A     39
CONECT      N      3 C8   C9   HN
CONECT      O      1 C8
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O    C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    F6A             39
HETNAM     F6A N-biphenyl-3-yl-2-(trifluoromethyl)benzamide
FORMUL      F6A    C20 H14 F3 N1 O1

RESIDUE   F6B     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F22
CONECT      F21    1 C16
CONECT      F22    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    F6B             34
HETNAM     F6B N-(2,6-DIFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      F6B    C14 H12 F2 N2 O3 S1

RESIDUE   F6F     32
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9   F10  F11
CONECT      F9     1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      C12    3 C4   N13  O14
CONECT      N13    3 C12  C15  H13
CONECT      O14    1 C12
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  P18
CONECT      P18    4 O17  O19  O20  O21
CONECT      O19    2 P18  H19
CONECT      O20    1 P18
CONECT      O21    2 P18  H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
xxCONECT      H19    1 O19
xxCONECT      H21    1 O21
END   
HET    F6F             32
HETSYN     F6F N-(4'-TRIFLUOROMETHOXYBENZOYL)-2-AMINO-1-ETHYLPHOSPHATE
HETSYN   2 F6F , F6
HETNAM     F6F 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN 
HETNAM   2 F6F PHOSPHATE
FORMUL      F6F    C10 H11 F3 N1 O6 P1

RESIDUE   F6H     42
CONECT      P      4 O6'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C2'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C1'    4 C2'  O5'  H1' H1'A
CONECT      C2'    4 N1   C1'  C3'  H2'
CONECT      C3'    4 C2'  F3'  C4'  H3'
CONECT      F3'    1 C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  C7'  H6'
CONECT      O6'    2 P    C6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    F6H             42
HETNAM     F6H 3,7-anhydro-1,5,6-trideoxy-5-fluoro-6-(5-methyl-2,4-dio
HETNAM   2 F6H xo-3,4-dihydropyrimidin-1(2H)-yl)-2-O-phosphono-D-glyce
HETNAM   3 F6H ro-L-allo-heptitol
FORMUL      F6H    C12 H18 F1 N2 O8 P1

RESIDUE   F6P     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    F6P             29
HETNAM     F6P FRUCTOSE-6-PHOSPHATE
FORMUL      F6P    C6 H13 O9 P1

RESIDUE   F6R     29
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C5   HC
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    HO2
CONECT      O3P    1 P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 O1
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT      HC     1 O5
xxCONECT      HO1    1 O1P
xxCONECT      HO2    1 O2P
END   
HET    F6R             29
HETNAM     F6R FRUCTOSE -6-PHOSPHATE
FORMUL      F6R    C6 H13 O9 P1

RESIDUE   F6Y     40
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C21  H4
CONECT      O2     2 C1   C5
CONECT      C5     4 O2   C6   C18  C19
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   C11
CONECT      O3     2 C9   HA
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C6   C11  O4
CONECT      O4     2 C12  C13
CONECT      C13    3 O4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O5   C16
CONECT      O5     2 C15  H5
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C5   C13  C17
CONECT      C19    3 C2   C5   C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  O6   O7
CONECT      O6     1 C22
CONECT      O7     2 C22  H71
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 O3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H5     1 O5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H71    1 O7
END   
HET    F6Y             40
HETNAM     F6Y 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE
HETNAM   2 F6Y NE]-6-CARBOXYLIC ACID
FORMUL      F6Y    C21 H12 O7

RESIDUE   F6Z     40
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   O2
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C21  C25
CONECT      O2     2 C1   C5
CONECT      C5     4 O2   C6   C18  C19
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   C11
CONECT      O3     2 C9   HA
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C6   C11  O4
CONECT      O4     2 C12  C13
CONECT      C13    3 O4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O5   C16
CONECT      O5     2 C15  H5
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C5   C13  C17
CONECT      C19    3 C2   C5   C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C4   C20  H21
CONECT      O6     1 C25
CONECT      C25    3 C4   O6   O7
CONECT      O7     2 C25  H71
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 O3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H5     1 O5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H71    1 O7
END   
HET    F6Z             40
HETNAM     F6Z 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHE
HETNAM   2 F6Z NE]-5-CARBOXYLIC ACID
FORMUL      F6Z    C21 H12 O7

RESIDUE   F70     34
CONECT      NAB    1 CAC
CONECT      CAC    2 NAB  CAD
CONECT      CAD    4 CAC  OAE  H1   H2
CONECT      OAE    2 CAD  CAF
CONECT      CAF    3 OAE  OAG  CAH
CONECT      OAG    1 CAF
CONECT      CAH    3 CAF  CAK  CAI
CONECT      CAK    3 CAH  CAL  H3
CONECT      CAL    3 CAK  CAM  H4
CONECT      CAI    3 CAH  CAJ  H5
CONECT      CAJ    3 CAI  CAM  H6
CONECT      CAM    3 CAL  CAJ  CAN
CONECT      CAN    3 CAM  OAO  CAX
CONECT      OAO    2 CAN  CAP
CONECT      CAP    3 OAO  CAQ  CAU
CONECT      CAQ    3 CAP  CAR  H7
CONECT      CAR    3 CAQ  CAS  H8
CONECT      CAS    3 CAR  CAT  H9
CONECT      CAT    3 CAS  CAU  H10
CONECT      CAU    3 CAP  CAT  CAV
CONECT      CAV    3 CAU  OAW  CAX
CONECT      OAW    1 CAV
CONECT      CAX    3 CAN  CAV  H11
CONECT      H1     1 CAD
CONECT      H2     1 CAD
CONECT      H3     1 CAK
CONECT      H4     1 CAL
CONECT      H5     1 CAI
CONECT      H6     1 CAJ
CONECT      H7     1 CAQ
CONECT      H8     1 CAR
CONECT      H9     1 CAS
CONECT      H10    1 CAT
CONECT      H11    1 CAX
END   
HET    F70             34
HETNAM     F70 cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate
FORMUL      F70    C18 H11 N1 O4

RESIDUE   F71     73
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C3
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C7
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C1   C3   H4
CONECT      C5     3 S1   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    F71             73
HETNAM     F71 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{
HETNAM   2 F71 [5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phe
HETNAM   3 F71 nylbutan-2-yl]benzamide
FORMUL      F71    C29 H33 N3 O6 S2

RESIDUE   F72     76
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 N11  C5   O9   O10
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    F72             76
HETNAM     F72 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexy
HETNAM   2 F72 lmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxyb
HETNAM   3 F72 enzamide
FORMUL      F72    C31 H35 N3 O5 S2

RESIDUE   F77     39
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N13
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C7   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      N13    3 C6   S14 HN13
CONECT      S14    4 N13  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 S14  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  F23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      F23    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HO12    1 O12
CONECT     HN13    1 N13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    F77             39
HETSYN     F77 3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZ
HETSYN   2 F77 OIC ACID
HETNAM     F77 3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBEN
HETNAM   2 F77 ZOIC ACID
FORMUL      F77    C16 H16 F1 N1 O4 S1

RESIDUE   F78     78
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    F78             78
HETNAM     F78 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul
HETNAM   2 F78 fonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzami
HETNAM   3 F78 de
FORMUL      F78    C33 H36 N2 O6 S1

RESIDUE   F79     45
CONECT      C1     3 C2   C6   N16
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      N16    3 C1   S17 HN16
CONECT      S17    4 N16  C18  O19  O20
CONECT      C18    3 S17  C21  C25
CONECT      O19    1 S17
CONECT      O20    1 S17
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C18  C24  H25
CONECT      F26    1 C23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HO15    1 O15
CONECT     HN16    1 N16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    F79             45
HETNAM     F79 2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]
HETNAM   2 F79 AMINO}BENZOIC ACID
FORMUL      F79    C17 H19 F1 N2 O5 S1

RESIDUE   F7A     40
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C8   C9   HN1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   O1   C3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    F7A             40
HETNAM     F7A N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide
FORMUL      F7A    C20 H14 F3 N1 O2

RESIDUE   F7L     38
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C13  H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F12
CONECT      F12    1 C11
CONECT      C13    4 C2   N14  H13 H13A
CONECT      N14    3 C13  C15  C18
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N14  C17  H18 H18A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    F7L             38
HETNAM     F7L (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-
HETNAM   2 F7L 2-ol
FORMUL      F7L    C14 H20 F1 N1 O2

RESIDUE   F83     40
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11 H12A
CONECT      C2     4 C1   N1   C10  H2
CONECT      N1     3 C2   C3   HN1
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   S1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C2   C9  H101 H102
CONECT      S1     4 C6   O2   O3   N2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      CL1    1 C14
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    F83             40
HETSYN     F83 3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3
HETSYN   2 F83 ,4-TETRAHYDROISOQUINOLINE
HETNAM     F83 (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRA
HETNAM   2 F83 HYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      F83    C16 H17 Cl1 N2 O3 S1

RESIDUE   F85     53
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12  C16  C17  C18
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C15  H18 H18A H18B
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    F85             53
HETNAM     F85 N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosy
HETNAM   2 F85 lamine
FORMUL      F85    C18 H26 N2 O7

RESIDUE   F89     61
CONECT      C1     3 O1A  N2   C1A
CONECT      O1A    1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C3M  N4
CONECT      C3M    4 C3  H3M1 H3M2 H3M3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C1B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C1B  H10
CONECT      C1B    3 C6A  C10  C1A
CONECT      C1A    3 C1   C4A  C1B
CONECT      C11    4 C9   N12 H111 H112
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  N   H191 H192
CONECT      C      3 C16  O    N
CONECT      O      1 C
CONECT      N      3 C19  C    CA
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN2    1 N2
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    F89             61
HETSYN     F89 FOLATE ANALOG 1843U89
HETNAM     F89 S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-
HETNAM   2 F89 9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
FORMUL      F89    C27 H24 N4 O6

RESIDUE   F8A     45
CONECT      F27    1 C24
CONECT      C24    4 F27  F25  F26  C19
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C17
CONECT      C17    4 C18  N9   H17 H17A
CONECT      N9     3 C17  C8   C1
CONECT      C8     3 N9   C16  C7
CONECT      C16    4 C8   C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C7   H13 H13A
CONECT      C7     3 C8   C13  C6
CONECT      C1     3 N9   C6   C2
CONECT      C6     3 C7   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C10
CONECT      C10    3 C2   O12  O11
CONECT      O12    2 C10 HO12
CONECT      O11    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO12    1 O12
END   
HET    F8A             45
HETNAM     F8A 9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-car
HETNAM   2 F8A bazole-8-carboxylic acid
FORMUL      F8A    C21 H18 F3 N1 O2

RESIDUE   F8E     32
CONECT      BR     1 C10
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 BR   C5   C9
CONECT      N12    3 C7   C13 HN12
CONECT      C13    3 N12  C14  N22
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 C14  N17  N20
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C13  C21
CONECT     HN17    1 N17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
END   
HET    F8E             32
HETNAM     F8E methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)
HETNAM   2 F8E benzoate
FORMUL      F8E    C14 H11 Br1 N4 O2

RESIDUE   F90     21
CONECT      C1     3 C2   C7   C12
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   HN5
CONECT      N6     3 C4   HN6 HN6A
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8  CL10  C11
CONECT     CL10    1 C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    F90             21
HETNAM     F90 4-chlorobenzyl carbamimidothioate
FORMUL      F90    C8 H9 Cl1 N2 S1

RESIDUE   F91     32
CONECT      C1     3 O2   C6   C13
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     3 C1   O5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C13
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C14  C18
CONECT      C13    3 C1   C9   H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    F91             32
HETNAM     F91 N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-am
HETNAM   2 F91 ine
FORMUL      F91    C14 H14 N2 O2

RESIDUE   F94     29
CONECT      CAK    3 CAL  CAH  H1
CONECT      CAL    3 CAK  OAS  CAM
CONECT      OAS    2 CAL  H2
CONECT      CAM    3 CAL  CAI  H3
CONECT      CAI    3 CAM  CAJ  H4
CONECT      CAJ    3 CAI  CAH  H5
CONECT      CAH    3 CAK  CAJ  CAF
CONECT      CAF    3 CAH  OAA  CAE
CONECT      OAA    2 CAF  CAB
CONECT      CAB    3 OAA  CAN  CAC
CONECT      CAN    3 CAB  CAO  H6
CONECT      CAO    3 CAN  OAR  CAP
CONECT      OAR    2 CAO  H7
CONECT      CAP    3 CAO  CAQ  H8
CONECT      CAQ    3 CAP  CAC  H9
CONECT      CAC    3 CAB  CAQ  CAD
CONECT      CAD    3 CAC  OAG  CAE
CONECT      OAG    1 CAD
CONECT      CAE    3 CAF  CAD  H10
CONECT      H1     1 CAK
CONECT      H2     1 OAS
CONECT      H3     1 CAM
CONECT      H4     1 CAI
CONECT      H5     1 CAJ
CONECT      H6     1 CAN
CONECT      H7     1 OAR
CONECT      H8     1 CAP
CONECT      H9     1 CAQ
CONECT      H10    1 CAE
END   
HET    F94             29
HETSYN     F94 7,3-dihydroxyflavone
HETNAM     F94 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one
FORMUL      F94    C15 H10 O4

RESIDUE   F98     24
CONECT      C1     3 N1   O1   C11
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H2   H2A
CONECT      O2     2 N1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   PA1  H4   H4A
CONECT      C11    4 C1   H11 H11A H11B
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1 HOP1
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1 HOP3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    F98             24
HETNAM     F98 3-[ethanoyl(hydroxy)amino]propylphosphonic acid
FORMUL      F98    C5 H12 N1 O5 P1

RESIDUE   F9A     40
CONECT      O      1 C8
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     3 C8   C9   HN1
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      N2     3 C15  C16  C17
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O    N1   C3
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 N2   C11  H15 H15A
CONECT      C16    4 N2   H16 H16A H16B
CONECT      C17    4 N2   H17 H17A H17B
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    F9A             40
HETNAM     F9A N-{3-[(dimethylamino)methyl]phenyl}-2-(trifluoromethyl)
HETNAM   2 F9A benzamide
FORMUL      F9A    C17 H17 F3 N2 O1

RESIDUE   F9F     33
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   F9F  F10  F11
CONECT      F9F    1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      S12    4 C4   N13  O21  O22
CONECT      N13    3 S12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17  H18
CONECT      O19    1 P17
CONECT      O20    2 P17  H20
CONECT      O21    1 S12
CONECT      O22    1 S12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
xxCONECT      H18    1 O18
xxCONECT      H20    1 O20
END   
HET    F9F             33
HETSYN     F9F N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLP
HETSYN   2 F9F HOSPHATE, F9
HETNAM     F9F 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DI
HETNAM   2 F9F HYDROGEN PHOSPHATE
FORMUL      F9F    C9 H11 F3 N1 O7 P1 S1

RESIDUE   F9J     50
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   N3
CONECT      N1     3 C4   N2   H1
CONECT      N2     2 C2   N1
CONECT      N3     3 C4   C5   HA
CONECT      C5     3 N3   N4   N5
CONECT      N4     2 C5   C6
CONECT      C6     3 N4   C7   N8
CONECT      C7     3 C6   C8   F2
CONECT      C8     3 C7   N5   O1
CONECT      N5     2 C5   C8
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C9   N6   N7
CONECT      N6     2 C11  C12
CONECT      C12    3 N6   C13  H12
CONECT      C13    3 C12  C14  F1
CONECT      C14    3 C13  N7   H14
CONECT      N7     2 C11  C14
CONECT      F1     1 C13
CONECT      F2     1 C7
CONECT      N8     3 C6   C15  C18
CONECT      C15    4 N8   C16 H151 H152
CONECT      C16    4 C15  O2  H161 H162
CONECT      O2     2 C16  C17
CONECT      C17    4 O2   C18 H171 H172
CONECT      C18    4 N8   C17 H181 H182
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      HA     1 N3
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    F9J             50
HETNAM     F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5
HETNAM   2 F9J -METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE
FORMUL      F9J    C18 H20 F2 N8 O2

RESIDUE   F9K    112
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C4   N9  H81C H82C
CONECT      N9     3 C8   C10  C11
CONECT      C10    4 C3   N9  H101 H102
CONECT      C11    3 N9   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  C15  C18  H14
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17  C45
CONECT      C17    4 N16  C18  C19  H17
CONECT      C18    4 C14  C17 H181 H182
CONECT      C19    3 C17  N20  O61
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22  C23  C26
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C21  C22 H231 H232
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C24 H251 H252
CONECT      C26    3 C21  N27  O60
CONECT      N27    3 C26  S28  H27
CONECT      S28    4 N27  C29  O58  O59
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  N36
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  F35
CONECT      C34    3 C29  C33  H34
CONECT      F35    1 C33
CONECT      N36    3 C30  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45  N47  H44
CONECT      C45    3 N16  C44  O46
CONECT      O46    1 C45
CONECT      N47    3 C44  C48  H47
CONECT      C48    3 N47  O49  C50
CONECT      O49    1 C48
CONECT      C50    4 C48  C51  C55  H50
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  N54 H531 H532
CONECT      N54    3 C53  C55  C57
CONECT      C55    3 C50  N54  O56
CONECT      O56    1 C55
CONECT      C57    4 N54 H571 H572 H573
CONECT      O58    1 S28
CONECT      O59    1 S28
CONECT      O60    1 C26
CONECT      O61    1 C19
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 N27
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H36    1 N36
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT      H47    1 N47
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
END   
HET    F9K            112
HETNAM     F9K (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERID
HETNAM   2 F9K INE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINY
HETNAM   3 F9K L-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADE
HETNAM   4 F9K CAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETR
HETNAM   5 F9K AAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 
HETNAM   6 F9K 4-FLUOROISOINDOLINE
FORMUL      F9K    C42 H51 F2 N7 O9 S1

RESIDUE    FA     51
CONECT      C2     3 N1   NA2  N3
CONECT      C4     3 C4A  N3   O4
CONECT      C4A    3 C4   C8A  N5
CONECT      C6     3 C7   C9   N5
CONECT      C7     3 C6   N8   H7
CONECT      C8A    3 C4A  N1   N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      C14    3 C13  C15  N10
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  C
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C      3 C11  NP1  O
CONECT      CA1    4 CT1  CB1  NP1  HA1
CONECT      CT1    3 CA1  O21  O11
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  OE2
CONECT      N1     3 C2   C8A  HN1
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      O4     1 C4
CONECT      N5     2 C4A  C6
CONECT      N8     2 C7   C8A
CONECT      N10    3 C9   C14  H10
CONECT      NP1    3 C    CA1  HNP
CONECT      O      1 C
CONECT      O21    2 CT1  H21
CONECT      O11    1 CT1
CONECT      OE1    2 CD1 HOE1
CONECT      OE2    1 CD1
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN1    1 N1
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H10    1 N10
CONECT      HNP    1 NP1
CONECT      H21    1 O21
CONECT     HOE1    1 OE1
END   
HET    FA              51
HETNAM     FA  FOLIC ACID
FORMUL      FA     C19 H19 N7 O6

RESIDUE   FA1     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA1             22
HETNAM     FA1 2,3 -ANHYDRO-QUINIC ACID
FORMUL      FA1    C7 H10 O5

RESIDUE   FA2     33
CONECT      P      4 OP1  OP2  O3'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O3'    2 P    C3'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H6A  H6B
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C4'    4 O4'  C3' H4'1 H4'2
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      O2'    2 C2' HO2'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT      H6A    1 N6
CONECT      H6B    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO2'    1 O2'
xxCONECT     HOP3    1 OP3
END   
HET    FA2             33
HETNAM     FA2 5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXYTETRAHYDROFURAN-3-YL
HETNAM   2 FA2  DIHYDROGEN PHOSPHATE
FORMUL      FA2    C9 H12 N5 O6 P1

RESIDUE   FA3     22
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      F1     1 C5
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     3 F1   C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C      3 O1   O2   C1
CONECT      O1     2 C    H1
CONECT      O30    2 C1   H30
CONECT      O2     1 C
CONECT      C1     4 C2   C6   C    O30
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H30    1 O30
END   
HET    FA3             22
HETNAM     FA3 2-ANHYDRO-3-FLUORO-QUINIC ACID
FORMUL      FA3    C7 H9 F1 O5

RESIDUE   FA4     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O19
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C20  C21  H18
CONECT      O19    1 C16
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    3 C18  N22  O33
CONECT      N22    3 C21  O32  H22
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25 H261 H262
CONECT      C27    4 C4   N28 H271 H272
CONECT      N28    3 C27  C29  H28
CONECT      C29    3 N28  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    2 C29  H31
CONECT      O32    2 N22  H32
CONECT      O33    1 C21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 N28
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H31    1 N31
CONECT      H32    1 O32
END   
HET    FA4             75
HETSYN     FA4 (2-(9-((R)-1-(HYDROXYCARBAMOYL)-5-AMINOPENTYLCARBAMOYL)
HETSYN   2 FA4 NONYL)BENZYL)GUANIDINE, GUANIDINOMETHYLBENZIL D-LYSINE 
HETSYN   3 FA4 HYDROXAMATE
HETNAM     FA4 SM-25453
FORMUL      FA4    C24 H42 N6 O3

RESIDUE   FA5     57
CONECT      C      3 O    CA   OP3
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    FA5             57
HETNAM     FA5 ADENOSINE-5'-[PHENYLALANINYL-PHOSPHATE]
FORMUL      FA5    C19 H23 N6 O8 P1

RESIDUE   FA6     25
CONECT      O2     1 C7
CONECT      C7     3 O2   O1   C1
CONECT      O1     2 C7   H1
CONECT      C1     4 C7   O3   C2   C6
CONECT      O3     2 C1   H3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N1   C4
CONECT      N1     2 C3   O6
CONECT      O6     2 N1   H6
CONECT      C4     4 C3   O4   C5   H4C
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   O5   C6   H5C
CONECT      O5     2 C5   H5
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H6     1 O6
CONECT      H4C    1 C4
CONECT      H4     1 O4
CONECT      H5C    1 C5
CONECT      H5     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    FA6             25
HETNAM     FA6 3-HYDROXYIMINO QUINIC ACID
FORMUL      FA6    C7 H11 N1 O6

RESIDUE   FA7     25
CONECT      C1     3 O    C2   OXT
CONECT      O      1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      OXT    2 C1   HXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HXT    1 OXT
END   
HET    FA7             25
HETNAM     FA7 (2Z,4E)-7-methylocta-2,4-dienoic acid
FORMUL      FA7    C9 H14 O2

RESIDUE   FA8     88
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HA
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  HB
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    4 C4   N5   C10  H4X
CONECT      N5     3 C4X  C5X  H5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HC
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HD
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HE
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 PA   P
CONECT      O2P    2 P   HOP2
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT      HA     1 O3B
CONECT      H2B    1 C2B
CONECT      HB     1 O2B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      H3     1 N3
CONECT      H4X    1 C4X
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H3'    1 C3'
CONECT      HD     1 O3'
CONECT      H4'    1 C4'
CONECT      HE     1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FA8             88
HETNAM     FA8 [[(2R,3S,4S)-5-[(4AS)-7,8-DIMETHYL-2,4-DIOXO-4A,5-DIHYD
HETNAM   2 FA8 ROBENZO[G]PTERIDIN-10-YL]-2,3,4-TRIHYDROXY-PENTOXY]-HYD
HETNAM   3 FA8 ROXY-PHOSPHORYL] [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3
HETNAM   4 FA8 ,4-DIHYDROXY-OXOLAN-2-YL]METHYL HYDROGEN PHOSPHATE
FORMUL      FA8    C27 H35 N9 O15 P2

RESIDUE   FA9    106
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C2   C10  H2
CONECT      C10    4 N1   C4A  N10  H3
CONECT      C4A    4 C4   C10  C3B  N5
CONECT      C3B    4 C4A  CB1  C2B  H4
CONECT      CB1    3 C3B  CB2  CB6
CONECT      CB2    3 CB1  CB3  H5
CONECT      CB3    3 CB2  CB4  H6
CONECT      CB4    3 CB3  CB5  H7
CONECT      CB5    3 CB4  CB6  H8
CONECT      CB6    3 CB1  CB5  H9
CONECT      C2B    4 C3B  C1B  H10  H11
CONECT      C1B    3 C2B  O1B  N5
CONECT      O1B    1 C1B
CONECT      N5     3 C4A  C1B  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H12
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7   H13  H14  H15
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8   H16  H17  H18
CONECT      C9     3 C8   C9A  H19
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2'  H20  H21
CONECT      C2'    4 C1'  O2'  C3'  H22
CONECT      O2'    2 C2'  H23
CONECT      C3'    4 C2'  O3'  C4'  H24
CONECT      O3'    2 C3'  H25
CONECT      C4'    4 C3'  O4'  C5'  H26
CONECT      O4'    2 C4'  H27
CONECT      C5'    4 C4'  O5'  H28  H29
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H30
CONECT      O3P    2 P    PA
CONECT      PA     4 O3P  O1A  O2A  OA5
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H31
CONECT      OA5    2 PA   CA5
CONECT      CA5    4 OA5  CA4  H32  H33
CONECT      CA4    4 CA5  OA4  CA3  H34
CONECT      OA4    2 CA4  CA1
CONECT      CA3    4 CA4  OA3  CA2  H35
CONECT      OA3    2 CA3  H36
CONECT      CA2    4 CA3  OA2  CA1  H37
CONECT      OA2    2 CA2  H38
CONECT      CA1    4 OA4  CA2  N9A  H39
CONECT      N9A    3 CA1  C8A  C4C
CONECT      C8A    3 N9A  N7A  H40
CONECT      N7A    2 C8A  C5C
CONECT      C5C    3 N7A  C4C  C6A
CONECT      C4C    3 N9A  C5C  N3A
CONECT      N3A    2 C4C  C2A
CONECT      C2A    3 N3A  N1A  H41
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5C  N1A  N6A
CONECT      N6A    3 C6A  H42  H43
CONECT      H1     1 N3
CONECT      H2     1 N1
CONECT      H3     1 C10
CONECT      H4     1 C3B
CONECT      H5     1 CB2
CONECT      H6     1 CB3
CONECT      H7     1 CB4
CONECT      H8     1 CB5
CONECT      H9     1 CB6
CONECT      H10    1 C2B
CONECT      H11    1 C2B
CONECT      H12    1 C6
CONECT      H13    1 C7M
CONECT      H14    1 C7M
CONECT      H15    1 C7M
CONECT      H16    1 C8M
CONECT      H17    1 C8M
CONECT      H18    1 C8M
CONECT      H19    1 C9
CONECT      H20    1 C1'
CONECT      H21    1 C1'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
CONECT      H24    1 C3'
CONECT      H25    1 O3'
CONECT      H26    1 C4'
CONECT      H27    1 O4'
CONECT      H28    1 C5'
CONECT      H29    1 C5'
xxCONECT      H31    1 O2A
CONECT      H32    1 CA5
CONECT      H33    1 CA5
CONECT      H34    1 CA4
CONECT      H35    1 CA3
CONECT      H36    1 OA3
CONECT      H37    1 CA2
CONECT      H38    1 OA2
CONECT      H39    1 CA1
CONECT      H40    1 C8A
CONECT      H41    1 C2A
CONECT      H42    1 N6A
CONECT      H43    1 N6A
xxCONECT      H30    1 O2P
END   
HET    FA9            106
HETNAM     FA9 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FA9 etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-1
HETNAM   3 FA9 0,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahy
HETNAM   4 FA9 dro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-t
HETNAM   5 FA9 rihydroxypentyl dihydrogen diphosphate
FORMUL      FA9    C36 H43 N9 O16 P2

RESIDUE   FAA    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C7P
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C7P    4 N5   C1P H7P1 H7P2
CONECT      C1P    3 C7P  C2P  C6P
CONECT      C2P    3 C1P  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  O4P  C5P
CONECT      O4P    2 C4P HOP4
CONECT      C5P    3 C4P  C6P  H5P
CONECT      C6P    3 C1P  C5P  H6P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT     HOP4    1 O4P
CONECT      H5P    1 C5P
CONECT      H6P    1 C6P
END   
HET    FAA            100
HETNAM     FAA N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAA    C34 H39 N9 O16 P2

RESIDUE   FAB     97
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  C2'
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2D H1'1 H1'2
CONECT      C2D    4 C1'  O2'  C3D  H2'
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C4D    4 C3D  O4'  C5D  H4'
CONECT      O4'    2 C4D HO4'
CONECT      C5D    4 C4D  O5' H5'1 H5'2
CONECT      O5'    2 C5D  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
CONECT      C2'    3 N5   O3'  C3'
CONECT      O3'    1 C2'
CONECT      C3'    4 C2'  C4'  C5'  H3'
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      C5'    4 C3' H51X H52X H5'3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H4'    1 C4D
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H51X    1 C5'
CONECT     H52X    1 C5'
CONECT     H5'3    1 C5'
END   
HET    FAB             97
HETNAM     FAB FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBUTYL KETONE
FORMUL      FAB    C31 H39 N9 O16 P2

RESIDUE   FAC     13
CONECT      C      4 O1   O2   C1   C2
CONECT      O1     2 C    H1
CONECT      O2     2 C    H2
CONECT      C1     4 C    F1   F2   F3
CONECT      C2     4 C    F4   F5   F6
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      F4     1 C2
CONECT      F5     1 C2
CONECT      F6     1 C2
CONECT      H1     1 O1
CONECT      H2     1 O2
END   
HET    FAC             13
HETSYN     FAC HEXAFLUOROACETONE HYDRATE
HETNAM     FAC 1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL
FORMUL      FAC    C3 H2 F6 O2

RESIDUE   FAD     86
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAD             86
HETNAM     FAD FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAD    C27 H33 N9 O15 P2

RESIDUE   FAE     87
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    3 C8A  C5A  H7A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3P    2 PA   P
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H7A    1 N7A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAE             87
HETNAM     FAE FLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE
FORMUL      FAE    C27 H34 N9 O15 P2 1+

RESIDUE   FAF     46
CONECT      CX     3 OX   CAX  NL
CONECT      OX     1 CX
CONECT      CAX    4 CX  HAX1 HAX2 HAX3
CONECT      NL     3 CX   CAL  HL
CONECT      CAL    4 NL   CBL  C    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CDL  CDM  HGL
CONECT      CDL    4 CGL HDL1 HDL2 HDL3
CONECT      CDM    4 CGL HDM1 HDM2 HDM3
CONECT      C      3 CAL  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CW   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CW     3 CA   OW   HW
CONECT      OW     1 CW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HL     1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HDL1    1 CDL
CONECT     HDL2    1 CDL
CONECT     HDL3    1 CDL
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     HDM3    1 CDM
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HW     1 CW
END   
HET    FAF             46
HETNAM     FAF 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENY
HETNAM   2 FAF L-ETHYL)-AMIDE
FORMUL      FAF    C17 H24 N2 O3

RESIDUE   FAG     76
CONECT      C3A    3 C3   C4A  CBA
CONECT      C3     4 C3A  C2A  H31  H32
CONECT      C2A    4 C3   C1  H2A1 H2A2
CONECT      C1     3 C2A  O1   CBA
CONECT      O1     1 C1
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   C8A
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8A    4 N7   C9   O7   H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C9   C9B  C6A  H9A
CONECT      C9B    3 C9A  C5M  CAA
CONECT      O7     2 C8A  C6A
CONECT      C6A    4 C9A  O7   O6A  H6A
CONECT      O6A    2 C6A  C5M
CONECT      C5M    3 C9B  O6A  C5B
CONECT      C5B    3 C5M  C4B  H5B
CONECT      C4B    3 C5B  O4   C4A
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C4A    3 C3A  C4B  CAA
CONECT      CAA    3 C9B  C4A  O10
CONECT      O10    2 CAA  C11
CONECT      C11    3 O10  O11  CBA
CONECT      O11    1 C11
CONECT      CBA    3 C3A  C1   C11
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
CONECT      H6A    1 C6A
CONECT      H5B    1 C5B
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      O3P    2 P   HOP3
xxCONECT     HOP3    1 O3P
END   
HET    FAG             76
HETNAM     FAG [1',2'-DIDEOXY[2-AMINO-5-([9-HYDROXY-AFLATOXINB2-8-YL]-
HETNAM   2 FAG FORMYL-AMINO)-6-OXO-1,6-IHYDRO-PYRIMIDIN-4-YLAMINO]-RIB
HETNAM   3 FAG OFURANOSE]-5-MONOPHOSPHATE GROUP
FORMUL      FAG    C27 H28 N5 O15 P1

RESIDUE   FAH      8
CONECT      C      3 O    CH3  OXT
CONECT      F      1 CH3
CONECT      O      1 C
CONECT      CH3    4 C    F    HH3 HH3A
CONECT      OXT    2 C   HOXT
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HOXT    1 OXT
END   
HET    FAH              8
HETNAM     FAH fluoroacetic acid
FORMUL      FAH    C2 H3 F1 O2

RESIDUE   FAI     39
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O3
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O3     2 P    C4
CONECT      C4     4 O3   C    H41  H42
CONECT      C      4 C4   O    C3   H
CONECT      O      2 C    C1
CONECT      C3     4 C    O3'  C2   H3
CONECT      O3'    2 C3  HO3'
CONECT      C2     4 C3   O2'  C1   H2
CONECT      O2'    2 C2  HO2'
CONECT      C1     4 O    C2   N    H1
CONECT      N      3 C1   C5   C7A
CONECT      C5     3 N    N1   H5
CONECT      N1     2 C5   C3A
CONECT      C3A    3 N1   C6   C7A
CONECT      C6     3 C3A  O5   N2
CONECT      O5     1 C6
CONECT      N2     3 C6  HN21 HN22
CONECT      C7A    3 N    C3A  N3
CONECT      N3     3 C7A  C8   HN3
CONECT      C8     3 N3   O6   H8
CONECT      O6     1 C8
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H      1 C
CONECT      H3     1 C3
CONECT     HO3'    1 O3'
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
END   
HET    FAI             39
HETNAM     FAI 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-
HETNAM   2 FAI 1H-imidazole-4-carboxamide
FORMUL      FAI    C10 H15 N4 O9 P1

RESIDUE   FAJ    106
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      C1     3 O1   N1   C4
CONECT      N1     3 C1   C2   H1
CONECT      C2     3 O2   N1   N2
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N4
CONECT      C4     4 C1   C3   C5   N3
CONECT      C5     4 C4   C6   C12  H4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  H7
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C6   C10  H9
CONECT      C12    4 C5   C13  H10  H11
CONECT      C13    4 C12  O3   N3   H12
CONECT      O3     2 C13  H13
CONECT      N3     3 C4   C13  C14
CONECT      C14    3 N3   C15  C21
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H15  H16  H17
CONECT      C18    3 C16  C19  C20
CONECT      C19    4 C18  H18  H19  H20
CONECT      C20    3 C18  C21  H21
CONECT      C21    3 C14  C20  N4
CONECT      N4     3 C3   C21  C22
CONECT      C22    4 N4   C23  H22  H23
CONECT      C23    4 C22  O4   C24  H24
CONECT      O4     2 C23  H25
CONECT      C24    4 C23  O5   C25  H26
CONECT      O5     2 C24  H27
CONECT      C25    4 C24  O6   C26  H28
CONECT      O6     2 C25  H29
CONECT      C26    4 C25  O7   H30  H31
CONECT      O7     2 C26  P1
CONECT      P1     4 O7   O8   O9   O10
CONECT      O8     1 P1
CONECT      O9     2 P1   H32
CONECT      O10    2 P1   P2
CONECT      P2     4 O10  O11  O12  O13
CONECT      O11    2 P2   H33
CONECT      O12    1 P2
CONECT      O13    2 P2   C27
CONECT      C27    4 O13  C28  H34  H35
CONECT      C28    4 C27  O14  C29  H36
CONECT      O14    2 C28  C31
CONECT      C29    4 C28  O15  C30  H37
CONECT      O15    2 C29  H38
CONECT      C30    4 C29  O16  C31  H39
CONECT      O16    2 C30  H40
CONECT      C31    4 O14  C30  N5   H41
CONECT      N5     3 C31  C32  C34
CONECT      C32    3 N5   N6   H42
CONECT      N6     2 C32  C33
CONECT      C33    3 N6   C34  C36
CONECT      C34    3 N5   C33  N7
CONECT      N7     2 C34  C35
CONECT      C35    3 N7   N8   H43
CONECT      N8     2 C35  C36
CONECT      C36    3 C33  N8   N9
CONECT      N9     3 C36  H44  H45
CONECT      H1     1 N1
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C9
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 O3
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 O4
CONECT      H26    1 C24
CONECT      H27    1 O5
CONECT      H28    1 C25
CONECT      H29    1 O6
CONECT      H30    1 C26
CONECT      H31    1 C26
xxCONECT      H32    1 O9
xxCONECT      H33    1 O11
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 O15
CONECT      H39    1 C30
CONECT      H40    1 O16
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C35
CONECT      H44    1 N9
CONECT      H45    1 N9
END   
HET    FAJ            106
HETSYN     FAJ FAD-PCPA Adduct
HETNAM     FAJ FAD-trans-2-Phenylcyclopropylamine Adduct
FORMUL      FAJ    C36 H43 N9 O16 P2

RESIDUE   FAL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FAL             53
HETNAM     FAL (2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FAL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAL    C21 H23 Cl2 N5 O2

RESIDUE   FAM     90
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    FAM             90
HETNAM     FAM ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLE
HETNAM   2 FAM X
FORMUL      FAM    C23 H38 F1 N8 O17 P3

RESIDUE   FAN     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   H7
CONECT      N1     3 C3   C7   HN1
CONECT      O1     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    FAN             16
HETNAM     FAN FORMANILIDE
FORMUL      FAN    C7 H7 N1 O1

RESIDUE   FAO     90
CONECT      PA     4 O1A  O2A O5A'  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT     O5A'    2 PA  C5A'
CONECT     C5A'    4O5A' C4A' HC1' HC2'
CONECT     C4A'    4C5A' O4A' C3A'  HC'
CONECT     O4A'    2C4A' C1A'
CONECT     C3A'    4C4A' O3A' C2A'  HCA
CONECT     O3A'    2C3A'  HO'
CONECT     C2A'    4C3A' O2A' C1A'  HCC
CONECT     O2A'    2C2A'  HOA
CONECT     C1A'    4O4A' C2A'  N9A  HCB
CONECT      N9A    3C1A'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  HA
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4N
CONECT      O4     1 C4
CONECT      C4N    4 C4   N5   C10  H4N
CONECT      N5     3 C4N  C5N  H5
CONECT      C5N    3 N5   C6   C9N
CONECT      C6     3 C5N  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C8   C9N  H9
CONECT      C9N    3 C5N  C9   N10
CONECT      N10    3 C9N  C10  C1'
CONECT      C10    4 N1   C4N  N10  H10
CONECT      C1'    4 N10  C2' H11' H12'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HD
CONECT      C5'    4 C4'  O5' H51' H52'
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 PA   P
xxCONECT      H2A    1 O2A
CONECT     HC1'    1C5A'
CONECT     HC2'    1C5A'
CONECT      HC'    1C4A'
CONECT      HCA    1C3A'
CONECT      HCB    1C1A'
CONECT      HO'    1O3A'
CONECT      HCC    1C2A'
CONECT      HOA    1O2A'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      HA     1 C2A
CONECT      H1     1 N1
CONECT      H10    1 C10
CONECT      H3     1 N3
CONECT      H4N    1 C4N
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H11'    1 C1'
CONECT     H12'    1 C1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT      H4'    1 C4'
CONECT      HD     1 O4'
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
xxCONECT      H1P    1 O1P
END   
HET    FAO             90
HETNAM     FAO [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FAO etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(4aS,10aR)-7,8
HETNAM   3 FAO -dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pte
HETNAM   4 FAO ridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diph
HETNAM   5 FAO osphate
FORMUL      FAO    C27 H37 N9 O15 P2

RESIDUE   FAP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   H1L
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   H7
CONECT      N16    3 C5   C17  H16
CONECT      C21    3 C22  C20  H21
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  H25
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27 H281 H282 H283
CONECT      C29    4 N27 H291 H292 H293
CONECT      O30    2 C25  H30
CONECT      H22    1 C22
CONECT      H1L    1 C1
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H7     1 N7
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 O30
END   
HET    FAP             53
HETNAM     FAP (2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FAP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FAP    C21 H23 F2 N5 O2

RESIDUE   FAQ     99
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5D
CONECT      C1B    3 S1P  C2B  O57
CONECT      C1D    4 C2D  O4D  N9A  H1D
CONECT      S1P    2 C1B  C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    3 C2B  C4B  C6B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  P3D
CONECT      P3D    4 O3D  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      N4P    3 C3P  C5P HN4P
CONECT      O57    1 C1B
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    3 C4B  C8B  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P1A  C5D
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6B    3 C3B  C7B  H6B
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3D HO7A
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3D
CONECT      C8B    3 C5B  C7B  H8B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1D  C4A  C8A
CONECT      O9A    2 P3D HO9A
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3D    1 C3D
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6B    1 C6B
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7B    1 C7B
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT     HN8P    1 N8P
xxCONECT     HO9A    1 O9A
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    FAQ             99
HETNAM     FAQ Phenylacetyl coenzyme A
FORMUL      FAQ    C29 H42 N7 O17 P3 S1

RESIDUE   FAR     41
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   C4
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C4     4 C3   H41  H42  H43
CONECT      C10    4 C8  H101 H102 H103
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    FAR             41
HETNAM     FAR FARNESYL
FORMUL      FAR    C15 H26

RESIDUE   FAS     86
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     2 C4X  C5X
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3     2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FAS             86
HETNAM     FAS ARABINO-FLAVIN-ADENINE DINUCLEOTIDE
FORMUL      FAS    C27 H33 N9 O15 P2

RESIDUE   FAT     50
CONECT      C1     3 OE1  OE2  C2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HE2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HE2    1 OE2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FAT             50
HETNAM     FAT 1-HEXYLDECANOIC ACID
FORMUL      FAT    C16 H32 O2

RESIDUE   FAV     38
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C12  C13  C19
CONECT      O1     2 C4   C7
CONECT      S1     2 C9   C11
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H4
CONECT      C7     4 O1   C8   H13  H14
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 S1   C5   C8
CONECT      C10    3 C8   C11  H5
CONECT      C11    3 S1   C10  C12
CONECT      C12    3 N1   O2   C11
CONECT      C13    3 N1   C14  C18
CONECT      C14    3 C13  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      C16    3 C15  C17  H8
CONECT      C17    3 C16  C18  H9
CONECT      C18    3 C13  C17  CL1
CONECT      C19    4 N1   H10  H11  H12
CONECT      CL1    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C16
CONECT      H9     1 C17
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C7
CONECT      H14    1 C7
END   
HET    FAV             38
HETNAM     FAV N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-
HETNAM   2 FAV carboxamide
FORMUL      FAV    C19 H14 Cl1 N1 O2 S1

RESIDUE   FAX     41
CONECT      OP3    1 P
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      N9     3 C4   C1'  HN9
CONECT      C1'    4 N9   C2'  C6'  H1
CONECT      C2'    4 C1'  C3'  H2A  H2B
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  C5'  C6'  H4
CONECT      C5'    4 C4'  O5'  H5   H5A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C1'  C4'  H6   H6A
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H1     1 C1'
CONECT      H2A    1 C2'
CONECT      H2B    1 C2'
CONECT      H3     1 C3'
CONECT      HO3    1 O3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H5A    1 C5'
CONECT      H6     1 C6'
CONECT      H6A    1 C6'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    FAX             41
HETNAM     FAX [(1R,2S,4R)-4-{[6-amino-5-(formylamino)pyrimidin-4-yl]a
HETNAM   2 FAX mino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate
FORMUL      FAX    C11 H18 N5 O6 P1

RESIDUE   FAY     85
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     2 C4X  C5X
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      O8     1 C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 PA  HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    3 C8   O8   H8M
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
xxCONECT     HO2A    1 O2A
xxCONECT     HO2P    1 O2P
END   
HET    FAY             85
HETSYN     FAY 8-FORMYL-FLAVIN-ADENINE DINUCLEOTIDE
HETNAM     FAY [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FAY etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-(8-formyl-7-met
HETNAM   3 FAY hyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-2,
HETNAM   4 FAY 3,4-trihydroxypentyl dihydrogen diphosphate
FORMUL      FAY    C27 H31 N9 O16 P2

RESIDUE   FAZ     48
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 C13  C14  C22
CONECT      O1     2 C5   C10
CONECT      S1     2 C7   C11
CONECT      C2     3 C1   C3   H1
CONECT      N2     3 C1   C20  H2
CONECT      O2     1 C13
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C20
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H4
CONECT      C7     3 S1   C4   C8
CONECT      C8     3 C7   C9   C12
CONECT      C9     4 C8   C10  H5   H6
CONECT      C10    4 O1   C9   H7   H8
CONECT      C11    3 S1   C12  C13
CONECT      C12    3 C8   C11  H9
CONECT      C13    3 N1   O2   C11
CONECT      C14    3 N1   C15  C19
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C14  C18  CL1
CONECT      C20    3 N2   O3   C21
CONECT      C21    4 C20  H14  H15  H16
CONECT      C22    4 N1   H17  H18  H19
CONECT      H1     1 C2
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C22
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      CL1    1 C19
END   
HET    FAZ             48
HETNAM     FAZ 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydro
HETNAM   2 FAZ thieno[3,2-d][1]benzoxepine-2-carboxamide
FORMUL      FAZ    C22 H19 Cl1 N2 O3 S1

RESIDUE    FB     41
CONECT      O12    1 C12
CONECT      C12    3 O12  C5A  H12
CONECT      C5A    3 C12  C5   H5A
CONECT      C5     3 C5A  C6   C4
CONECT      C6     4 C5   O6   N10  C7
CONECT      O6     2 C6   HO6
CONECT      N10    3 C6   C9   H10
CONECT      C9     3 N10  O9   C1
CONECT      O9     1 C9
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C1
CONECT      C1     4 C9   O2   N8   C1A
CONECT      N8     3 C1   C7   HN8
CONECT      C7     3 C6   N8   O7
CONECT      O7     1 C7
CONECT      C1A    4 C1   O1A  C2A  H1A
CONECT      O1A    2 C1A  H1O
CONECT      C2A    4 C1A  C2B  O2A  C3A
CONECT      C2B    4 C2A  HB1  HB2  HB3
CONECT      O2A    2 C2A  H2O
CONECT      C3A    4 C2A  O3A  HA1  HA2
CONECT      O3A    2 C3A  H3O
CONECT      H12    1 C12
CONECT      H5A    1 C5A
CONECT      HO6    1 O6
CONECT      H10    1 N10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN8    1 N8
CONECT      H1A    1 C1A
CONECT      H1O    1 O1A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      H2O    1 O2A
CONECT      HA1    1 C3A
CONECT      HA2    1 C3A
CONECT      H3O    1 O3A
END   
HET    FB              41
HETNAM     FB  5A-FORMYLBICYCLOMYCIN
FORMUL      FB     C13 H18 N2 O8

RESIDUE   FB0    102
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      PA     4 O1A  O2A  O3P O5'A
CONECT      N1     3 C2   C10  HN1
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C2A    3 N1A  N3A  HC2
CONECT      O2A    2 PA   H48
CONECT      N3     3 C2   C4   HN3
CONECT      N3A    2 C2A C4AA
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT     C4AA    3 N3A C5AA  N9A
CONECT      N5     3 C5A  HN5 HN5A
CONECT     C5AA    3C4AA  C6A  N7A
CONECT      C6     4 C7   C5A  H6   H6A
CONECT      C6A    3 N1A C5AA  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      C7     4 C6   C8   C7M  H7
CONECT      N7A    2C5AA  C8A
CONECT      C8     4 C7   C9   C8M  H8
CONECT      C8A    3 N7A  N9A  HC8
CONECT      C9     4 C8   C9A  H9   H9A
CONECT      N9A    3C4AA  C8A C1'A
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT      C10    4 N1   N10  H10 H10A
CONECT      N10    3 C1'  C10  C9A
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2A
CONECT      O2P    2 P    H49
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3A
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT      C4A    4 C4   H4A H4AA H4AB
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT      C5A    4 N5   C6   H5A H5AA
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    4 C9   N10 H9AA H9AB
CONECT      HN1    1 N1
CONECT      HC2    1 C2A
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HC8    1 C8A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HC1'    1C1'A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC2'    1C2'A
CONECT     HO2A    1O2'A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC3'    1C3'A
CONECT     HO3A    1O3'A
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC4'    1C4'A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT     H9AA    1 C9A
CONECT     H9AB    1 C9A
xxCONECT      H48    1 O2A
xxCONECT      H49    1 O2P
END   
HET    FB0            102
HETNAM     FB0 (2R,3S,4S)-5-({[(acetylcarbamoyl)amino]methyl}[(3S,4R)-
HETNAM   2 FB0 6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl
HETNAM   3 FB0  [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy
HETNAM   4 FB0 tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non
HETNAM   5 FB0 -preferred name)
FORMUL      FB0    C27 H49 N9 O15 P2

RESIDUE   FB1     17
CONECT      C4     3 C3   C5   H4
CONECT      CL1    1 C6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   S
CONECT      C6     3 CL1  C1   C5
CONECT      C5     3 C4   C6   H5
CONECT      S      4 C1   N    O1   O2
CONECT      N      3 S    H1N  H2N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1N    1 N
CONECT      H2N    1 N
END   
HET    FB1             17
HETNAM     FB1 2-CHLOROBENZENESULFONAMIDE
FORMUL      FB1    C6 H6 Cl1 N1 O2 S1

RESIDUE   FB2     17
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      S07    4 C04  O09  O08  NP0
CONECT      O09    1 S07
CONECT      O08    1 S07
CONECT      NP0    3 S07 HP01 HP02
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H06    1 C06
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     HP01    1 NP0
CONECT     HP02    1 NP0
END   
HET    FB2             17
HETNAM     FB2 benzenesulfonamide
FORMUL      FB2    C6 H7 N1 O2 S1

RESIDUE   FB4     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O17
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     CL14    1 C4
CONECT     CL15    1 C11
CONECT      N16    3 C9  HN16 HN1A
CONECT      O17    2 C2  HO17
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HO17    1 O17
END   
HET    FB4             26
HETNAM     FB4 2-(2-amino-4-chlorophenoxy)-5-chlorophenol
FORMUL      FB4    C12 H9 Cl2 N1 O2

RESIDUE   FB5     29
CONECT      B1     3 O1   O2   C5
CONECT      F1     1 C7
CONECT      N1     3 C3   HN1 HN1A
CONECT      O1     2 B1   HO1
CONECT      C2     3 C3   O3   O4
CONECT      F2     1 C7
CONECT      O2     2 B1   HO2
CONECT      C3     4 N1   C2   C6   C7
CONECT      O3     2 C2   HO3
CONECT      C4     4 C5   C8   H4   H4A
CONECT      O4     1 C2
CONECT      C5     4 B1   C4   H5   H5A
CONECT      C6     4 C3   C8   H6   H6A
CONECT      C7     4 F1   F2   C3   H7
CONECT      C8     4 C4   C6   H8   H8A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    FB5             29
HETNAM     FB5 2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
FORMUL      FB5    C7 H14 B1 F2 N1 O4

RESIDUE   FB6     29
CONECT      B1     3 O2   O3   C4
CONECT      C1     3 O1   C2   O4
CONECT      N1     3 C2   HN1 HN1A
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C5   C6
CONECT      O2     2 B1   HO2
CONECT      C3     4 C4   C7   H3   H3A
CONECT      O3     2 B1   HO3
CONECT      C4     4 B1   C3   H4   H4A
CONECT      O4     2 C1   HO4
CONECT      C5     4 C2   C7   H5   H15
CONECT      C6     4 C2   H6   H6A  H6B
CONECT      C7     4 C3   C5   H7   H16
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H15    1 C5
CONECT      H16    1 C7
END   
HET    FB6             29
HETNAM     FB6 6-(dihydroxyboranyl)-2-methyl-L-norleucine
FORMUL      FB6    C7 H16 B1 N1 O4

RESIDUE   FBA     18
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   N    H1   H2A
CONECT      N      4 C    HN1  HN2  HN3
CONECT      F      1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    FBA             18
HETNAM     FBA 4-FLUOROBENZYLAMINE
FORMUL      FBA    C7 H9 F1 N1 1+

RESIDUE   FBB     16
CONECT      F10    1 C5
CONECT      C5     3 F10  C6   C4
CONECT      C6     3 C5   C1   H1
CONECT      C1     3 C6   C2   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   S9   C2
CONECT      S9     2 C3   C8
CONECT      C8     3 S9   N11  N7
CONECT      N11    3 C8   H4   H5
CONECT      N7     2 C8   C2
CONECT      C2     3 C1   C3   N7
CONECT      H1     1 C6
CONECT      H2     1 C1
CONECT      H3     1 C4
CONECT      H4     1 N11
CONECT      H5     1 N11
END   
HET    FBB             16
HETNAM     FBB 6-fluoro-1,3-benzothiazol-2-amine
FORMUL      FBB    C7 H5 F1 N2 S1

RESIDUE   FBC     25
CONECT      FL1    1 C1
CONECT      C1     3 FL1  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   FL2  C4
CONECT      FL2    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C12
CONECT      C12    3 C3   C7   C11
CONECT      C7     3 C12  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  C
CONECT      C      3 C9   OC3  OC1
CONECT      OC3    1 C
CONECT      OC1    2 C    HC1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HC1    1 OC1
END   
HET    FBC             25
HETNAM     FBC 3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID
FORMUL      FBC    C13 H8 F2 O2

RESIDUE   FBD     46
CONECT      F21    1 C20
CONECT      C20    3 F21  C22  C19
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C17  H23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C23  C18  C16
CONECT      C16    4 C17  S15  H16 H16A
CONECT      S15    2 C16  C14
CONECT      C14    4 S15  C13  H14 H14A
CONECT      C13    4 C14  C24  N12  H13
CONECT      C24    3 C13  O25  O26
CONECT      O25    2 C24 HO25
CONECT      O26    1 C24
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O27  N10
CONECT      O27    1 C11
CONECT      N10    3 C11  C6  HN10
CONECT      C6     4 N10  C7   C5   H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C2     3 C4   O3   O1
CONECT      O3     2 C2   HO3
CONECT      O1     1 C2
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO25    1 O25
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
END   
HET    FBD             46
HETSYN     FBD (S)-2-(3-((R)-1-carboxy-2-(4-fluorobenzylthio)ethyl)ure
HETSYN   2 FBD ido)pentanedioic acid
HETNAM     FBD N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}ca
HETNAM   2 FBD rbamoyl)-L-glutamic acid
FORMUL      FBD    C16 H19 F1 N2 O7 S1

RESIDUE   FBE     17
CONECT      C      3 O    C1   O2
CONECT      O      1 C
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   N    H41  H42
CONECT      N      3 C4   HN1  HN2
CONECT      O2     2 C    H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H9     1 O2
END   
HET    FBE             17
HETNAM     FBE (3E)-5-aminopent-3-enoic acid
FORMUL      FBE    C5 H9 N1 O2

RESIDUE   FBF     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N8   N9
CONECT      N8     2 C7   HN8
CONECT      N9     3 C7   HN9 HN9A
CONECT      C10    4 C3   F11  F12  F13
CONECT      F11    1 C10
CONECT      F12    1 C10
CONECT      F13    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    FBF             20
HETNAM     FBF 4-(trifluoromethyl)benzenecarboximidamide
FORMUL      FBF    C8 H7 F3 N2

RESIDUE   FBG     21
CONECT      F14    1 C5
CONECT      C5     3 F14  C6   C4
CONECT      C6     3 C5   C1   H1
CONECT      C1     3 C6   C11  C2
CONECT      C11    3 C1   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C7   C2
CONECT      C7     4 C3   O8   H4   H5
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   O10  H6   H7
CONECT      O10    2 C9   C2
CONECT      C2     3 C1   C3   O10
CONECT      H1     1 C6
CONECT      H2     1 O12
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C9
CONECT      H7     1 C9
END   
HET    FBG             21
HETNAM     FBG 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid
FORMUL      FBG    C9 H7 F1 O4

RESIDUE   FBI     63
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      N3     3 C12  S1   C11
CONECT      C12    4 N3  H121 H122 H123
CONECT      S1     4 O1S  O2S  N3   C13
CONECT      C13    4 S1  H131 H132 H133
CONECT      C8     3 C10  N1   C81
CONECT      C10    3 C8   C9   C7
CONECT      C9     3 C10  N2   C91
CONECT      N2     2 C9   C11
CONECT      C11    3 N3   N2   N1
CONECT      N1     2 C8   C11
CONECT      C83    3 C82  C84  H83
CONECT      C82    3 C83  C81  H82
CONECT      C81    3 C8   C82  C86
CONECT      C86    3 C81  C85  H86
CONECT      C85    3 C86  C84  H85
CONECT      C84    3 C83  C85  F1
CONECT      F1     1 C84
CONECT      O1B    2 C1   H1B
CONECT      O1A    1 C1
CONECT      O3     2 C3   HO3
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C10  C6   H71  H72
CONECT      C91    4 C9   C92  C93  H91
CONECT      C92    4 C91 H921 H922 H923
CONECT      C93    4 C91 H931 H932 H933
CONECT      O5     2 C5   HO5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H83    1 C83
CONECT      H82    1 C82
CONECT      H86    1 C86
CONECT      H85    1 C85
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      HO5    1 O5
END   
HET    FBI             63
HETSYN     FBI ROSUVASTATIN
HETNAM     FBI 7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-M
HETNAM   2 FBI ETHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC A
HETNAM   3 FBI CID
FORMUL      FBI    C22 H30 F1 N3 O6 S1

RESIDUE   FBL     53
CONECT      C22    4 O21  C23 H221 H222
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   N5   N14
CONECT      C4     3 C3   N5   N7
CONECT      C3     3 C2   C4   H3
CONECT      N5     2 C6   C4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8  CL29
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13 CL30
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C17  C15  H16
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 C16  C20  N14
CONECT      C18    3 C17  C19  O21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C22  C18
CONECT      N7     3 C4   C8   H7
CONECT      N14    3 C6   C15  H14
CONECT     CL29    1 C9
CONECT     CL30    1 C12
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25 H271 H272 H273
CONECT      O28    2 C23  H28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H14    1 N14
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 O28
END   
HET    FBL             53
HETNAM     FBL (2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL
HETNAM   2 FBL }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FBL    C21 H23 Cl2 N5 O2

RESIDUE   FBN     58
CONECT      C1     3 N2   C6   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N11
CONECT      C6     3 C1   C5   N8
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   N10  H9
CONECT      N10    3 C1   C9   C15
CONECT      N11    3 C5  HN11 HN1A
CONECT      C15    4 N10  O16  C19  H15
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18  C27  H17
CONECT      C18    4 C17  C19  O21  H18
CONECT      C19    4 C15  C18  O23  H19
CONECT      O21    2 C18 HO21
CONECT      O23    2 C19 HO23
CONECT      C27    4 C17  N29  H27 H27A
CONECT      N29    3 C27  C32  N35
CONECT      C32    3 N29  C33  H32
CONECT      C33    3 C32  N34  C37
CONECT      N34    2 C33  N35
CONECT      N35    2 N29  N34
CONECT      C37    4 C33  N38  H37 H37A
CONECT      N38    3 C37  C41 HN38
CONECT      C41    3 N38  C42  O43
CONECT      C42    3 C41  C45  C49
CONECT      O43    1 C41
CONECT      C45    3 C42  C46  O52
CONECT      C46    3 C45  C47  O53
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  N54
CONECT      C49    3 C42  C48  H49
CONECT      O52    2 C45 HO52
CONECT      O53    2 C46 HO53
CONECT      N54    3 C48  O55  O56
CONECT      O55    1 N54
CONECT      O56    1 N54
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT     HO23    1 O23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT     HO52    1 O52
CONECT     HO53    1 O53
END   
HET    FBN             58
HETSYN     FBN N-[(1-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dih
HETSYN   2 FBN ydroxyoxolan-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]
HETSYN   3 FBN -2,3-dihydroxy-5-nitrobenzamide
HETNAM     FBN 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl
HETNAM   2 FBN ]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine
FORMUL      FBN    C20 H20 N10 O8

RESIDUE   FBO     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C9   C14 HN10
CONECT      O11    1 C9
CONECT      N12    3 C8  HN12 HN1A
CONECT      C13    4 C17  N18  H13 H13A
CONECT      C14    4 N10  C15  C30  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      N18    3 C13  C20 HN18
CONECT      C20    3 N18  O21  O22
CONECT      O21    2 C20  C23
CONECT      O22    1 C20
CONECT      C23    4 O21  C24  H23 H23A
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C14  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  O33 HN32
CONECT      O33    2 N32 HO33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN32    1 N32
CONECT     HO33    1 O33
END   
HET    FBO             62
HETNAM     FBO L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-ly
HETNAM   2 FBO sinamide
FORMUL      FBO    C23 H30 N4 O5

RESIDUE   FBP     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FBP             34
HETSYN     FBP FRUCTOSE-1,6-BISPHOSPHATE
HETNAM     FBP BETA-FRUCTOSE-1,6-DIPHOSPHATE
FORMUL      FBP    C6 H14 O12 P2

RESIDUE   FBQ     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 N1   C5   C28
CONECT      C7     3 C3   C8   F27
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C2   C9  HC01
CONECT      N11    3 C4  H111 H112
CONECT      C12    4 C5   S13 H121 H122
CONECT      S13    2 C12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C18  C20 HC91
CONECT      C20    3 C15  C19 HC02
CONECT      C21    4 C17  C22  O26  OS6
CONECT      C22    4 C21  F23  F24  F25
CONECT      F23    1 C22
CONECT      F24    1 C22
CONECT      F25    1 C22
CONECT      O26    2 C21 HO62
CONECT      F27    1 C7
CONECT      C28    4 C6  H281 H282 H283
CONECT      OS6    2 C21 H6SO
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC61    1 C16
CONECT     HC81    1 C18
CONECT     HC91    1 C19
CONECT     HC02    1 C20
CONECT     HO62    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H6SO    1 OS6
END   
HET    FBQ             47
HETSYN     FBQ 4-AMINO-5-FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHI
HETSYN   2 FBQ OMETHYL)QUINOLINE
HETNAM     FBQ 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]
HETNAM   2 FBQ THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL
FORMUL      FBQ    C20 H18 F4 N2 O2 S1

RESIDUE   FBR     39
CONECT      C1     4 C2   C8   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   BR7  C8
CONECT      BR7    1 C6
CONECT      C8     3 C1   C6   C9
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12 HO13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  C16
CONECT      C16    4 C1   C15 H161 H162
CONECT      C17    4 C1   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    FBR             39
HETNAM     FBR (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H
HETNAM   2 FBR -fluoren-3-one
FORMUL      FBR    C17 H19 Br1 O2

RESIDUE   FBS     17
CONECT      C01    3 C02  C06  F11
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C01
CONECT      HC2    1 C02
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBS             17
HETNAM     FBS 4-FLOUROBENZENESULFONAMIDE
FORMUL      FBS    C6 H6 F1 N1 O2 S1

RESIDUE   FBT     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  F11
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  F12
CONECT      C06    3 C01  C05  HC6
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C03
CONECT      F12    1 C05
CONECT      HC1    1 C01
CONECT      HC2    1 C02
CONECT      HC6    1 C06
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBT             17
HETNAM     FBT 2,6-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBT    C6 H5 F2 N1 O2 S1

RESIDUE   FBU     17
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  F12
CONECT      C03    3 C02  C04  HC3
CONECT      C04    3 C03  C05  S07
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  F11
CONECT      S07    4 C04  O08  O09  NP0
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      NP0    3 S07 HN01 HN02
CONECT      F11    1 C06
CONECT      F12    1 C02
CONECT      HC1    1 C01
CONECT      HC3    1 C03
CONECT      HC5    1 C05
CONECT     HN01    1 NP0
CONECT     HN02    1 NP0
END   
HET    FBU             17
HETNAM     FBU 3,5-DIFLUOROBENZENESULFONAMIDE
FORMUL      FBU    C6 H5 F2 N1 O2 S1

RESIDUE   FBV     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   H21N H22N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      F      1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    FBV             17
HETNAM     FBV 2-fluorobenzenesulfonamide
FORMUL      FBV    C6 H6 F1 N1 O2 S1

RESIDUE   FBW     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   H21N H22N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      F      1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    FBW             17
HETNAM     FBW 3-fluorobenzenesulfonamide
FORMUL      FBW    C6 H6 F1 N1 O2 S1

RESIDUE   FBZ     24
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    1 CAJ
CONECT      OAC    2 CAJ HOAC
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAK  HAH
CONECT      CAI    4 CAJ  CAL  HAI HAIA
CONECT      CAJ    3 OAB  OAC  CAI
CONECT      CAK    3 CAG  CAH  CAL
CONECT      CAL    4 CAA  CAI  CAK  HAL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
END   
HET    FBZ             24
HETNAM     FBZ (3S)-3-phenylbutanoic acid
FORMUL      FBZ    C10 H12 O2

RESIDUE   FC0     26
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   C1   H
CONECT      C1     3 N    O1   OX0
CONECT      O1     1 C1
CONECT      OX0    2 C1   HX0
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HX0    1 OX0
END   
HET    FC0             26
HETNAM     FC0 N-CARBOXY-L-PHENYLALANINE
FORMUL      FC0    C10 H11 N1 O4

RESIDUE   FC1     35
CONECT      O6     2 C2   C11
CONECT      S7     2 C3   C10
CONECT      C8     3 C3   C12  H8
CONECT      C9     3 C4   C12  H9
CONECT      C5     3 C2   C10  H5
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 O6   C5   C1
CONECT      C3     3 S7   C8   C1
CONECT      C4     3 C9   C1   H4
CONECT      C10    3 S7   C5   O13
CONECT      C17    4 N16 H171 H172 H173
CONECT      C18    4 N16 H181 H182 H183
CONECT      N16    3 C17  C18  C15
CONECT      C11    4 O6   C14 H111 H112
CONECT      C12    3 C8   C9   H12
CONECT      O13    1 C10
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FC1             35
HETNAM     FC1 THIOCOUMARIN
FORMUL      FC1    C14 H17 N1 O2 S1

RESIDUE   FC2     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C2
CONECT      CL2    1 C5
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    FC2             22
HETNAM     FC2 5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID
FORMUL      FC2    C11 H6 Cl2 O3

RESIDUE   FC3     25
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   CL1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    4 C2   F1   F2   F3
CONECT      F1     1 CL1
CONECT      F2     1 CL1
CONECT      F3     1 CL1
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FC3             25
HETNAM     FC3 5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID
FORMUL      FC3    C12 H7 F3 O3

RESIDUE   FC6     13
CONECT      N24    1 C24
CONECT      C24    2 N24  FE2
CONECT      C21    2 FE2  N25
CONECT      N25    1 C21
CONECT      C22    2 FE2  N22
CONECT      N22    1 C22
CONECT      C26    2 FE2  N21
CONECT      N21    1 C26
CONECT      C23    2 FE2  N23
CONECT      N23    1 C23
CONECT      C11    2 FE2  N11
CONECT      N11    1 C11
END   
HET    FC6             13
HETSYN     FC6 FERRI(III)HEXACYANIDE
HETNAM     FC6 HEXACYANOFERRATE(3-)
FORMUL      FC6    C6 Fe1 N6

RESIDUE   FC7     91
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAZ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CBG
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CBG
CONECT      OAA    2 CAB HOAA
CONECT      CAB    4 OAA  CAC  CAZ  HAB
CONECT      CAC    4 CAB  CAD  CAE  HAC
CONECT      CAD    4 CAC  HAD HADA HADB
CONECT      CAE    4 CAC  CAF  CAL  HAE
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  CAL  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  HAK HAKA HAKB
CONECT      CAL    3 CAE  CAH  CAM
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    4 CAM  CAO  CAP  CAY
CONECT      CAO    4 CAN  HAO HAOA HAOB
CONECT      CAP    4 CAN  OAQ  CAT  HAP
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAP  CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  CAY
CONECT      CAV    4 CAU  CAW  CAX  HAV
CONECT      CAW    4 CAV  HAW HAWA HAWB
CONECT      CAX    4 CAV  HAX HAXA HAXB
CONECT      CAY    3 CAN  CAU  CAZ
CONECT      CAZ    4 O1   CAB  CAY  HAZ
CONECT      CBG    4 O4   O6   CBH  CBI
CONECT      CBH    4 CBG  HBH HBHA HBHB
CONECT      CBI    4 CBG  HBI HBIA HBIB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAZ    1 CAZ
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
END   
HET    FC7             91
HETSYN     FC7 (1S,3aS,4R,5R,6R,7aS,10aS,10bR)-5-hydroxy-1-(methoxymet
HETSYN   2 FC7 hyl)-4,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,7a,8
HETSYN   3 FC7 ,9,10a,10b-dodecahydrocyclopenta[4',5']cycloocta[1',2':
HETSYN   4 FC7 4,5]cyclopenta[1,2-b]furan-6-yl 4,6-O-(1-methylethylide
HETSYN   5 FC7 ne)-alpha-D-glucopyranoside
HETNAM     FC7 Fusicoccin A-THF
FORMUL      FC7    C32 H50 O9

RESIDUE   FCA     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCA             23
HETNAM     FCA ALPHA-D-FUCOSE
FORMUL      FCA    C6 H12 O5

RESIDUE   FCB     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FCB             23
HETNAM     FCB BETA-D-FUCOSE
FORMUL      FCB    C6 H12 O5

RESIDUE   FCD     22
CONECT      OA     2 CA   CD
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HOB
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 OA   CG   C1
CONECT      OXT    1 C
CONECT      C1     3 CD   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL2
CONECT      CL2    1 C6
CONECT      HOB    1 OB
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    FCD             22
HETNAM     FCD 5-(2-CHLOROPHENYL)FURAN-2-CARBOXYLIC ACID
FORMUL      FCD    C11 H7 Cl1 O3

RESIDUE   FCE     91
CONECT      C1     3 O1   N7   C10
CONECT      N1     3 C4   C10  H1
CONECT      O1     1 C1
CONECT      C2     3 O2   N9   C11
CONECT      N2     3 C5   C11  H2
CONECT      O2     1 C2
CONECT      C3     3 O3   N5   C36
CONECT      N3     3 C7   C13  H4
CONECT      O3     2 C3   FE
CONECT      C4     3 N1   O4   C13
CONECT      N4     3 C8   C16  H5
CONECT      O4     1 C4
CONECT      C5     3 N2   O5   C14
CONECT      N5     3 C3   O10  C30
CONECT      O5     1 C5
CONECT      C6     3 N6   O6   C35
CONECT      N6     3 C6   O11  C32
CONECT      O6     2 C6   FE
CONECT      C7     3 N3   O7   C16
CONECT      N7     3 C1   C14  H7
CONECT      O7     1 C7
CONECT      C8     3 N4   C17  O17
CONECT      N8     3 C9   O14  C34
CONECT      O8     2 C9   FE
CONECT      C9     3 N8   O8   C37
CONECT      N9     3 C2   C17  H9
CONECT      C10    4 C1   N1   C18  H10
CONECT      O10    2 N5   FE
CONECT      C11    4 C2   N2   H11  H12
CONECT      O11    2 N6   FE
CONECT      C13    4 N3   C4   C21  H13
CONECT      C14    4 C5   N7   H14  H15
CONECT      O14    2 N8   FE
CONECT      C16    4 N4   C7   C24  H16
CONECT      C17    4 C8   N9   H17  H18
CONECT      O17    1 C8
CONECT      C18    4 C10  C25  H19  H20
CONECT      C21    4 C13  C27  H21  H22
CONECT      C24    4 C16  C29  H23  H24
CONECT      C25    4 C18  C30  H25  H26
CONECT      C27    4 C21  C32  H27  H28
CONECT      C29    4 C24  C34  H29  H30
CONECT      C30    4 N5   C25  H31  H32
CONECT      C32    4 N6   C27  H33  H34
CONECT      C34    4 N8   C29  H35  H36
CONECT      C35    4 C6   H37  H38  H39
CONECT      C36    4 C3   H40  H41  H42
CONECT      C37    4 C9   H43  H44  H45
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H4     1 N3
CONECT      H5     1 N4
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C35
CONECT      H39    1 C35
CONECT      H40    1 C36
CONECT      H41    1 C36
CONECT      H42    1 C36
CONECT      H43    1 C37
CONECT      H44    1 C37
CONECT      H45    1 C37
END   
HET    FCE             91
HETNAM     FCE FERRICHROME
FORMUL      FCE    C27 H42 Fe1 N9 O12

RESIDUE   FCF     39
CONECT      O40    2 C38 HO40
CONECT      C38    3 O40  O39  C5
CONECT      O39    1 C38
CONECT      C5     3 C38  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C17
CONECT      C2     3 C1   C3   H2
CONECT      C17    3 C3   N18  H17
CONECT      N18    2 C17  O21
CONECT      O21    2 N18  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  O27  H23 H23A
CONECT      O27    2 C23  N31
CONECT      N31    2 O27  C30
CONECT      C30    3 N31  C16  H30
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12  H13
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT     HO40    1 O40
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H30    1 C30
CONECT     HN13    1 N13
CONECT      H13    1 N11
CONECT      H15    1 C15
END   
HET    FCF             39
HETNAM     FCF 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-y
HETNAM   2 FCF l)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
FORMUL      FCF    C15 H14 N4 O6

RESIDUE   FCG    100
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H5
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H7
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B H111
CONECT      O2B    2 C2B H122
CONECT      C3B    4 C4B  C2B  O3B  H15
CONECT      O3B    2 C3B  H16
CONECT      O3P    2 PA   P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H3
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C10  C9A
CONECT      C10    4 N10  N1   C4X  H10
CONECT      N1     3 C10  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4X  H4
CONECT      O4     2 C4   HO4
CONECT      C4X    4 C10  C4   N5   C11
CONECT      N5     3 C4X  C5X  C13
CONECT      C9A    3 N10  C5X  C9
CONECT      C5X    3 N5   C9A  C6
CONECT      C9     3 C9A  C8   H9
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C11    4 C4X  C12 H141 H112
CONECT      C12    4 C11  C13 H121 H142
CONECT      C13    4 N5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C8     3 C9   C7   C8M
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H5     1 C4B
CONECT      H1'    1 C1B
CONECT      H7     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT     H111    1 C2B
CONECT     H122    1 O2B
CONECT      H15    1 C3B
CONECT      H16    1 O3B
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3     1 O4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H141    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H142    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
END   
HET    FCG            100
HETNAM     FCG (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FL
HETNAM   2 FCG AVIN-ADENINE DINUCLEOTIDE
FORMUL      FCG    C30 H43 N9 O16 P2

RESIDUE   FCH     48
CONECT      C11    4 C15  C18  H11 H11A
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C11  C13  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C11  C20  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  C18  H20 H20A
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FCH             48
HETNAM     FCH (2R,3S)-3-amino-1-[(cyclohexylmethyl)amino]-4-phenylbut
HETNAM   2 FCH an-2-ol
FORMUL      FCH    C17 H28 N2 O1

RESIDUE   FCI     95
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 C36  N5   O3
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 C35  N6   O6
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 C37  N8   O8
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   C38  N2   H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H141 H142
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H171 H172
CONECT      C18    4 C10  C25 H181 H182
CONECT      C21    4 C13  C27 H211 H212
CONECT      C24    4 C16  C29 H241 H242
CONECT      C25    4 C18  C30 H251 H252
CONECT      C27    4 C21  C32 H271 H272
CONECT      C29    4 C24  C34 H291 H292
CONECT      C30    4 C25  N5  H301 H302
CONECT      C32    4 C27  N6  H321 H322
CONECT      C34    4 C29  N8  H341 H342
CONECT      C35    4 C6  H351 H352 H353
CONECT      C36    4 C3  H361 H362 H363
CONECT      C37    4 C9  H371 H372 H373
CONECT      C38    4 C11  O18 H381 H382
CONECT      N1     3 C4   C10  HN1
CONECT      N2     3 C5   C11  HN2
CONECT      N3     3 C7   C13  HN3
CONECT      N4     3 C8   C16  HN4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  HN7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  HN9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   FE
CONECT      O7     1 C7
CONECT      O8     2 C9   FE
CONECT      O10    2 FE   N5
CONECT      O11    2 FE   N6
CONECT      O14    2 FE   N8
CONECT      O17    1 C8
CONECT      O18    2 C38  H18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H18    1 O18
END   
HET    FCI             95
HETNAM     FCI FERRICROCIN-IRON
FORMUL      FCI    C28 H44 Fe1 N9 O13

RESIDUE   FCK     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C38
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N18  C22  H7   H7A
CONECT      O39    1 C38
CONECT      C38    3 C5   O39  O40
CONECT      O40    2 C38 HO40
CONECT      C17    4 C3   N18  H17 H17A
CONECT      N18    3 C7   C17 HN18
CONECT      C22    4 C7   C23  H22 H22A
CONECT      C23    4 C22  O27  H23 H23A
CONECT      O27    2 C23  N31
CONECT      N31    2 O27  C30
CONECT      C30    3 N31  C16  H30
CONECT      C16    3 C30  N11  C15
CONECT      N11    3 C16  C12 H171
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  O33  N13
CONECT      O33    1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 N11  N13  O34
CONECT      O34    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO40    1 O40
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN13    1 N13
CONECT      H30    1 C30
CONECT     H171    1 N11
CONECT      H15    1 C15
END   
HET    FCK             43
HETNAM     FCK 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4
HETNAM   2 FCK -yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic a
HETNAM   3 FCK cid
FORMUL      FCK    C16 H18 N4 O5

RESIDUE   FCL     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CL1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CL1    1 CE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FCL             23
HETNAM     FCL 3-CHLORO-L-PHENYLALANINE
FORMUL      FCL    C9 H10 Cl1 N1 O2

RESIDUE   FCM     65
CONECT      C1     3 C2   C6   C15
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   O7
CONECT      C5     4 C4   C6   C9   C19
CONECT      C6     3 C1   C5   O14
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  C21
CONECT      C11    3 C10  C12  O35
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C9   C12  O20
CONECT      O14    1 C6
CONECT      C15    3 C1   C16  O17
CONECT      C16    4 C15  H5   H6   H7
CONECT      O17    1 C15
CONECT      O18    2 C2   H8
CONECT      C19    4 C5   H9   H10  H11
CONECT      O20    2 C13  H12
CONECT      C21    3 C10  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H13
CONECT      C24    4 N23  C25  H14  H15
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C37
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  F38
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 C25  C29  C34
CONECT      C31    3 C29  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C32  C34  H19
CONECT      C34    3 C30  C33  H20
CONECT      O35    2 C11  C36
CONECT      C36    4 O35  H21  H22  H23
CONECT      C37    4 C26  C39  H24  H25
CONECT      F38    1 C28
CONECT      C39    4 C37  H26  H27  H28
CONECT      H2     1 C3
CONECT      H4     1 C12
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C16
CONECT      H8     1 O18
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 O20
CONECT      H13    1 N23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C27
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H23    1 C36
CONECT      H24    1 C37
CONECT      H25    1 C37
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 C39
END   
HET    FCM             65
HETNAM     FCM (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)meth
HETNAM   2 FCM yl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydr
HETNAM   3 FCM odibenzo[b,d]furan-4-carboxamide
FORMUL      FCM    C30 H26 F1 N1 O7

RESIDUE   FCN     15
CONECT      C1     4 C2   O    P    H1
CONECT      C2     4 C1   C3   O    H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FCN             15
HETSYN     FCN 1,2-EPOXYPROPYLPHOSPHONIC ACID
HETNAM     FCN FOSFOMYCIN
FORMUL      FCN    C3 H7 O4 P1

RESIDUE   FCO      7
CONECT      FE     3 C1   C2   C3
CONECT      C1     2 FE   N1
CONECT      N1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     2 FE   O3
CONECT      O3     1 C3
END   
HET    FCO              7
HETNAM     FCO CARBONMONOXIDE-(DICYANO) IRON
FORMUL      FCO    C3 Fe1 N2 O1

RESIDUE   FCP     53
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 N2   N6   HL
CONECT      C5     3 C4   N6   N16
CONECT      C4     3 C5   C3   HB
CONECT      C3     3 C4   N2   N7
CONECT      C17    3 C22  C18  N16
CONECT      C18    3 C17  C19  HE
CONECT      C19    3 C18  C20  HF
CONECT      C20    3 C19  C21  O23
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   HD
CONECT      N16    3 C5   C17  HC
CONECT      C21    3 C22  C20  HA
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25  HA1  HB2
CONECT      C11    3 C10  C12  HH
CONECT      C10    3 C11  C9   HI
CONECT      C9     3 C10  C8   F14
CONECT      C8     3 N7   C9   C13
CONECT      C12    3 C11  C13  HJ
CONECT      C13    3 C8   C12  F15
CONECT      F14    1 C9
CONECT      F15    1 C13
CONECT      C25    4 C24  C26  O30  HG
CONECT      C26    4 C25  N27  HB1  HC2
CONECT      N27    3 C26  C28  C29
CONECT      C28    4 N27  HC1  HD2  HE3
CONECT      C29    4 N27  HD1  HE2  HF3
CONECT      O30    2 C25  HK
CONECT      H22    1 C22
CONECT      HL     1 C1
CONECT      HB     1 C4
CONECT      HE     1 C18
CONECT      HF     1 C19
CONECT      HD     1 N7
CONECT      HC     1 N16
CONECT      HA     1 C21
CONECT      HA1    1 C24
CONECT      HB2    1 C24
CONECT      HH     1 C11
CONECT      HI     1 C10
CONECT      HJ     1 C12
CONECT      HG     1 C25
CONECT      HB1    1 C26
CONECT      HC2    1 C26
CONECT      HC1    1 C28
CONECT      HD2    1 C28
CONECT      HE3    1 C28
CONECT      HD1    1 C29
CONECT      HE2    1 C29
CONECT      HF3    1 C29
CONECT      HK     1 O30
END   
HET    FCP             53
HETNAM     FCP (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL
HETNAM   2 FCP }AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL
FORMUL      FCP    C21 H23 F2 N5 O2

RESIDUE   FCR     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   F1   F2   F3
CONECT      O4     2 C4   H4
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
END   
HET    FCR             16
HETNAM     FCR ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL
FORMUL      FCR    C7 H5 F3 O1

RESIDUE   FCT     65
CONECT      O4     2 C1A  HO4
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      HO4    1 O4
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    FCT             65
HETNAM     FCT DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE
FORMUL      FCT    C18 H31 F1 O15

RESIDUE   FCX     89
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  F1   C2   H1
CONECT      F1     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H1     1 C1
CONECT      HO2    1 O2
END   
HET    FCX             89
HETNAM     FCX ALPHA-FLUORO-CARBOXYMETHYLDETHIA COENZYME A COMPLEX
FORMUL      FCX    C23 H37 F1 N7 O18 P3

RESIDUE   FCY     14
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    FCY             14
HETNAM     FCY FREE CYSTEINE
FORMUL      FCY    C3 H7 N1 O2 S1

RESIDUE   FD1     64
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72  C91 H711
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74 H401 H402
CONECT      C91    3 C71  O92  O93
CONECT      O92    2 C91 H921
CONECT      O93    1 C91
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H921    1 O92
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD1             64
HETNAM     FD1 N-ALPHA-(2-NAPHTHYLSULFONYL)-N-(3-AMIDINO-L-PHENYLALANI
HETNAM   2 FD1 NYL)-D-PIPECOLINIC ACID
FORMUL      FD1    C26 H28 N4 O5 S1

RESIDUE   FD2     67
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  C40 H721 H722
CONECT      C74    4 C75  C40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      C40    4 C72  C74  C48 H401
CONECT      C48    3 C40  O49  O55
CONECT      O49    1 C48
CONECT      O55    2 C48  C99
CONECT      C99    4 O55 H991 H992 H993
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 C40
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD2             67
HETNAM     FD2 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD2 YL)ISOPIPECOLINIC ACID METHYL ESTER
FORMUL      FD2    C27 H30 N4 O5 S1

RESIDUE   FD3     60
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74 H401
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H401    1 N40
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    FD3             60
HETNAM     FD3 N-ALPHA-(2-NAPHTHYLSULFONYL)-3-AMIDINO-L-PHENYLALANINE 
HETNAM   2 FD3 PIPERAZIDE
FORMUL      FD3    C24 H27 N5 O3 S1

RESIDUE   FD4     65
CONECT      C65    3 C66  C64  C34
CONECT      C66    3 C65  C61 H661
CONECT      C64    3 C65  C63 H641
CONECT      C63    3 C64  C62 H631
CONECT      C62    3 C63  C61 H621
CONECT      C61    3 C66  C62  C25
CONECT      C25    3 C61  N43  N54
CONECT      N43    3 C25 H431 H432
CONECT      N54    2 C25 H541
CONECT      C34    4 C65  C31 H341 H342
CONECT      C31    4 C34  C35  N29 H311
CONECT      C35    3 C31  O36  N81
CONECT      O36    1 C35
CONECT      N81    3 C35  C71  C75
CONECT      C71    4 N81  C72 H711 H712
CONECT      C72    4 C71  N40 H721 H722
CONECT      C74    4 C75  N40 H741 H742
CONECT      C75    4 N81  C74 H751 H752
CONECT      N40    3 C72  C74  C48
CONECT      N29    3 C31  S12 H291
CONECT      S12    4 N29  O32  O33  C2
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C2     3 S12  C3   C1
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C10  H41
CONECT      C9     3 C10  C1   C8
CONECT      C10    3 C4   C9   C5
CONECT      C1     3 C2   C9   H11
CONECT      C5     3 C10  C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C9   C7   H81
CONECT      C48    3 N40  O49  C55
CONECT      O49    1 C48
CONECT      C55    4 C48 H551 H552 H553
CONECT     H661    1 C66
CONECT     H641    1 C64
CONECT     H631    1 C63
CONECT     H621    1 C62
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT     H541    1 N54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H291    1 N29
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H11    1 C1
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
END   
HET    FD4             65
HETNAM     FD4 N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANIN
HETNAM   2 FD4 YL)-4-ACETYL-PIPERAZINE
FORMUL      FD4    C26 H29 N5 O4 S1

RESIDUE   FD5    131
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   OA1
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     2 C4A  C5A
CONECT      C6     3 C7   C5A  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      C01    3 CAA  CAC  SAK
CONECT      C1'    4 N10  C2'  H11  H12
CONECT      C10    3 N1   N10  C4A
CONECT      N10    3 C1'  C10  C9A
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H21
CONECT      O2'    2 C2'  H20
CONECT      O2P    2 P    H2P
CONECT      C3'    4 C2'  O3'  C4'  H31
CONECT      O3'    2 C3'  H30
CONECT      O3P    2 P    H3P
CONECT      C4'    4 C3'  O4'  C5'  H41
CONECT      O4'    2 C4'  H40
CONECT      C4A    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H51  H52
CONECT      O5'    2 P    C5'
CONECT      C5A    3 N5   C6   C9A
CONECT      C7M    4 C7   H71  H72  H73
CONECT      C8M    4 C8   H81  H82  H83
CONECT      C9A    3 C9   N10  C5A
CONECT      CA1    4 OA1  CBM  HA1  HA2
CONECT      OA1    2 N3   CA1
CONECT      CAA    3 C01  CAF  HAA
CONECT      CAC    3 C01  CAD  NAN
CONECT      CAD    3 CAC  CAE  OAX
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  CAJ
CONECT      CAG    3 CAE  CAH  NAP
CONECT      CAH    3 CAG  CAI  NAM
CONECT      CAI    3 CAH  CAJ  SAL
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      SAK    4 C01  OAO  OAP  OAQ
CONECT      SAL    4 CAI  OAR  OAS  OAT
CONECT      NAM    3 CAH  NAV HNAM
CONECT      NAN    3 CAC  NAU HNAN
CONECT      OAO    2 SAK HOAO
CONECT      NAP    3 CAG HNAP HNAA
CONECT      OAP    2 SAK HOAP
CONECT      OAQ    2 SAK HOAQ
CONECT      OAR    2 SAL HOAR
CONECT      OAS    2 SAL HOAS
CONECT      OAT    2 SAL HOAT
CONECT      NAU    3 NAN  CAX HNAU
CONECT      NAV    3 NAM  CAW HNAV
CONECT      CAW    3 NAV  CAY  CBC
CONECT      CAX    3 NAU  CBD  CBH
CONECT      OAX    2 CAD HOAX
CONECT      CAY    3 CAW  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  SBI
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CAW  CBB  HBC
CONECT      CBD    3 CAX  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  SBJ
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CAX  CBG  HBH
CONECT      SBI    4 CBA  OBK  OBL  CBM
CONECT      SBJ    4 CBF  OBN  OBO  CBP
CONECT      OBK    2 SBI HOBK
CONECT      OBL    2 SBI HOBL
CONECT      CBM    4 CA1  SBI  HBM HBMA
CONECT      OBN    2 SBJ HOBN
CONECT      OBO    2 SBJ HOBO
CONECT      CBP    4 SBJ  HBP HBPA HBPB
CONECT      HAA    1 CAA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HAJ    1 CAJ
CONECT     HOBK    1 OBK
CONECT     HOBL    1 OBL
CONECT     HNAM    1 NAM
CONECT      HBM    1 CBM
CONECT      HA1    1 CA1
CONECT     HBMA    1 CBM
CONECT     HNAN    1 NAN
CONECT     HOBN    1 OBN
CONECT     HOAO    1 OAO
CONECT     HOBO    1 OBO
CONECT     HOAP    1 OAP
CONECT      HBP    1 CBP
CONECT     HNAP    1 NAP
CONECT     HBPA    1 CBP
CONECT     HNAA    1 NAP
CONECT     HBPB    1 CBP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAT    1 OAT
CONECT     HNAU    1 NAU
CONECT     HNAV    1 NAV
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H21    1 C2'
CONECT      H31    1 C3'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H20    1 O2'
CONECT      H30    1 O3'
CONECT      H40    1 O4'
CONECT      H41    1 C4'
CONECT      H71    1 C7M
CONECT      H72    1 C7M
CONECT      H73    1 C7M
CONECT      H81    1 C8M
CONECT      H82    1 C8M
CONECT      H83    1 C8M
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HA2    1 CA1
END   
HET    FD5            131
HETSYN     FD5 FAD DERIVATIVE
HETNAM     FD5 [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)
HETNAM   2 FD5 -$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[
HETNAM   3 FD5 tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazin
HETNAM   4 FD5 yl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-di
HETNAM   5 FD5 methyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,
HETNAM   6 FD5 3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
FORMUL      FD5    C42 H54 N9 O21 P1 S4

RESIDUE   FD8     40
CONECT      N      3 C8   C9   HN
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C13  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C16
CONECT      C5     3 C4   C6   H5
CONECT      F5     1 C17
CONECT      C6     3 C5   C7   H6
CONECT      F6     1 C18
CONECT      C7     3 C2   C6   H7
CONECT      F7     1 C19
CONECT      C8     3 N    O1   C3
CONECT      F8     1 C20
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 O2   C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 F4   C15  C17
CONECT      C17    3 F5   C16  C18
CONECT      C18    3 F6   C17  C19
CONECT      C19    3 F7   C18  C20
CONECT      C20    3 F8   C15  C19
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    FD8             40
HETNAM     FD8 N-[3-(pentafluorophenoxy)phenyl]-2-(trifluoromethyl)ben
HETNAM   2 FD8 zamide
FORMUL      FD8    C20 H9 F8 N1 O2

RESIDUE   FDA     88
CONECT      PA     4 O1A  O2A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    3 C4   N5   C10
CONECT      N5     3 C4X  C5X  HN5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4X  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 PA   P
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FDA             88
HETNAM     FDA DIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FORMUL      FDA    C27 H35 N9 O15 P2

RESIDUE   FDC     50
CONECT      O1     3 FE1  C1   HO1
CONECT      O2     3 FE1  C5   HO2
CONECT      O3     4 FE1  FE2  C9   HO3
CONECT      O4     4 FE1  C3   FE2  HO4
CONECT      O5     3 FE1  C6   HO5
CONECT      O6     1 C5
CONECT      O7     1 C1
CONECT      O8     1 C6
CONECT      C1     4 O1   O7   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O4   C2   C4   C6
CONECT      C4     4 C3   C7   H41  H42
CONECT      C5     4 O2   O6   C8   H5
CONECT      C6     4 O5   O8   C3   H6
CONECT      C7     4 C4   O10  O12  H7
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 O3   C8   C10  C11
CONECT      O9     3 FE2  C12  HO9
CONECT      O10    3 FE2  C7  H10O
CONECT      O11    3 FE2  C11 H11O
CONECT      O12    1 C7
CONECT      C10    4 C9   C12 H101 H102
CONECT      C11    4 C9   O11  O13  H11
CONECT      C12    4 O9   C10  O14  H12
CONECT      O13    1 C11
CONECT      O14    1 C12
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H11O    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    FDC             50
HETSYN     FDC DINUCLEAR FERRIC CITRATE
HETNAM     FDC IRON(III) DICITRATE
FORMUL      FDC    C12 H22 Fe2 O14

RESIDUE   FDD     73
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD  H1D
CONECT      CBD    4 CGD  CAD HBD1 HBD2
CONECT      CAD    4 CBD  C3D HAD1 HAD2
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  CMD  C1D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C4D    3 C3D  CHA  ND
CONECT      CHA    3 C4D  C1A  HHA
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 C2D  ND   CHD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  CMF  C2C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C2C    3 C3C  CMC  C1C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      FE     4 ND   NA   NC   NB
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      NC     3 C4C  FE   C1C
CONECT      C1C    3 C2C  NC   CHC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  CME  C2B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NB     3 FE   C4B  C1B
CONECT      C1B    3 C2B  NB   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      H1D    1 O1D
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HHC    1 CHC
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HHB    1 CHB
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
END   
HET    FDD             73
HETNAM     FDD FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
FORMUL      FDD    C32 H32 Fe1 N4 O4 5+

RESIDUE   FDE     67
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  FE
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  CME  C4B
CONECT      CME    4 C3B HME1 HME2 HME3
CONECT      C4B    3 C3B  NB   CHC
CONECT      NB     3 C1B  C4B  FE
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  CMF  C4C
CONECT      CMF    4 C3C HMF1 HMF2 HMF3
CONECT      C4C    3 C3C  NC   CHD
CONECT      NC     3 C1C  C4C  FE
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C2D  CAD  C4D
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      C4D    3 CHA  C3D  ND
CONECT      ND     3 C1D  C4D  FE
CONECT      FE     4 NA   NB   NC   ND
CONECT      HHA    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT      H2B    1 C2B
CONECT     HME1    1 CME
CONECT     HME2    1 CME
CONECT     HME3    1 CME
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT     HMF1    1 CMF
CONECT     HMF2    1 CMF
CONECT     HMF3    1 CMF
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
END   
HET    FDE             67
HETNAM     FDE FE(III) DEUTEROPORPHYRIN IX
FORMUL      FDE    C30 H28 Fe1 N4 O4

RESIDUE   FDF     52
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 PA   C1
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C2     3 C1   C3   H2
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C3     3 C2   C4   C5
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  F2   H14 H14A
CONECT      C15    4 C13  F1   H15 H15A
CONECT      F1     1 C15
CONECT      F2     1 C14
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H2     1 C2
xxCONECT     HO3B    1 O3B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    FDF             52
HETNAM     FDF (2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-
HETNAM   2 FDF 2,6,10-trien-1-yl trihydrogen diphosphate
FORMUL      FDF    C15 H26 F2 O7 P2

RESIDUE   FDG     38
CONECT      P      4 O5'  OP1  OP3  OP2
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  F2'  C3'  H2'
CONECT      F2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    FDG             38
HETNAM     FDG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 FDG ofuranosyl)-7,9-dihydro-1H-purine-6,8-dione
FORMUL      FDG    C10 H13 F1 N5 O8 P1

RESIDUE   FDI     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N32
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O11  O12
CONECT      O11    2 C10  H11
CONECT      O12    1 C10
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14  C17  C24  H15
CONECT      O16    1 C14
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C24    4 C15  C26 H241 H242
CONECT      C26    4 C24 H261 H262 H263
CONECT      N32    3 C2   C33  H32
CONECT      C33    3 N32  C34  O38
CONECT      C34    4 C33 H341 H342 H343
CONECT      O38    1 C33
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H32    1 N32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    FDI             41
HETNAM     FDI 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC A
HETNAM   2 FDI CID
FORMUL      FDI    C15 H20 N2 O4

RESIDUE   FDL     48
CONECT      CAL    4 CAD  H1   H2   H3
CONECT      CAD    3 CAL  CAC  CAE
CONECT      CAC    3 CAD  CAB  H4
CONECT      CAB    3 CAC  OAK  OAA
CONECT      OAK    1 CAB
CONECT      OAA    2 CAB  CAF
CONECT      CAF    3 OAA  CAG  CAE
CONECT      CAG    3 CAF  CAJ  H5
CONECT      CAE    3 CAD  CAF  CAH
CONECT      CAH    3 CAE  CAI  H6
CONECT      CAI    3 CAH  CAJ  H7
CONECT      CAJ    3 CAG  CAI  NAM
CONECT      NAM    3 CAJ  C    H8
CONECT      C      3 NAM  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H9
CONECT      N      3 CA   H10  H11
CONECT      CB     4 CA   CAS  H13  H14
CONECT      CAS    4 CB   CAT  H15  H16
CONECT      CAT    4 CAS  CAU  H17  H18
CONECT      CAU    4 CAT  NAV  H19  H20
CONECT      NAV    3 CAU  CAW  H21
CONECT      CAW    3 NAV  OAY  CAX
CONECT      OAY    1 CAW
CONECT      CAX    4 CAW  H22  H23  H24
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAC
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 NAM
CONECT      H9     1 CA
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAT
CONECT      H18    1 CAT
CONECT      H19    1 CAU
CONECT      H20    1 CAU
CONECT      H21    1 NAV
CONECT      H22    1 CAX
CONECT      H23    1 CAX
CONECT      H24    1 CAX
END   
HET    FDL             48
HETNAM     FDL N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysina
HETNAM   2 FDL mide
FORMUL      FDL    C18 H23 N3 O4

RESIDUE   FDM     35
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5  HC61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5  HC71 HC72 HC73
CONECT      O4'    2 C1'  C4'
CONECT      F      1 C3'
CONECT      C1'    4 N1   O4'  C2' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 F    C2'  C4' H3'1
CONECT      C4'    4 O4'  C3'  C5' H4'1
CONECT      O5'    2 C5'  P1
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      P1     4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P1  HP31
CONECT      OP1    1 P1
CONECT      OP3    2 P1  HP21
CONECT     HC61    1 C6
CONECT     HN31    1 N3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HP31    1 OP2
xxCONECT     HP21    1 OP3
END   
HET    FDM             35
HETSYN     FDM PHOSPHORIC ACID MONO-[3-FLUORO-5-(5-METHYL-2,4-DIOXO-3,
HETSYN   2 FDM 4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYRO-FURAN-2-YLMETHYL
HETSYN   3 FDM ] ESTER
HETNAM     FDM 3'-FLUORO-3'-DEOXYTHYMIDINE MONOPHOSPHATE
FORMUL      FDM    C10 H14 F1 N2 O7 P1

RESIDUE   FDN     35
CONECT      F13    1 C13
CONECT      C13    3 F13  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  F11  C10
CONECT      F11    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C5
CONECT      C5     4 C8   C7   O4   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C6   N1
CONECT      C6     3 C5   N2   O6
CONECT      O6     1 C6
CONECT      N1     3 N2   C21  HN1
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    FDN             35
HETSYN     FDN 5-(2,4-DIFLUORO-PHENYL)-5-METHYL-3-PHENYLAMINO-OXAZOLID
HETSYN   2 FDN INE-2,4-DIONE
HETNAM     FDN (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZ
HETNAM   2 FDN OLIDINE-2,4-DIONE
FORMUL      FDN    C16 H12 F2 N2 O3

RESIDUE   FDP     34
CONECT      P1     4 O1P  O2P  O3P  O2
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 P1   C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDP             34
HETNAM     FDP FRUCTOSE-2,6-DIPHOSPHATE
FORMUL      FDP    C6 H14 O12 P2

RESIDUE   FDQ     32
CONECT      P1     4 O1P  O2P  O3P  C21
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      C21    4 P1   C2  H211 H212
CONECT      C2     4 C21  C3   O5   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    FDQ             32
HETNAM     FDQ D-GLUCO-2,5-ANHYDRO-1-DEOXY-1-PHOSPHONOHEXITOL-6-PHOSPH
HETNAM   2 FDQ ATE
FORMUL      FDQ    C6 H14 O10 P2

RESIDUE   FDR     24
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      OAB    1 CAL
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAJ  HAD HADA
CONECT      CAE    4 CAC  CAK  HAE HAEA
CONECT      NAF    2 CAI  CAM
CONECT      NAG    3 CAI  CAL HNAG
CONECT      SAH    2 CAJ  CAM
CONECT      CAI    3 CAA  NAF  NAG
CONECT      CAJ    3 CAD  SAH  CAK
CONECT      CAK    3 CAE  CAJ  CAN
CONECT      CAL    3 OAB  NAG  CAN
CONECT      CAM    3 NAF  SAH  CAN
CONECT      CAN    3 CAK  CAL  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HNAG    1 NAG
END   
HET    FDR             24
HETNAM     FDR 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,
HETNAM   2 FDR 3-d]pyrimidin-4-one
FORMUL      FDR    C10 H10 N2 O1 S1

RESIDUE   FDS     39
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FDS             39
HETNAM     FDS FLUORESCIN
FORMUL      FDS    C20 H14 O5

RESIDUE   FDT     28
CONECT      C1     3 C2   N8   H1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   O7   H3
CONECT      C5     4 C2   S6   C10  H5
CONECT      S6     2 C5   C11
CONECT      O7     1 C3
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   C11  C12
CONECT      C10    3 C5   C14  N16
CONECT      C11    3 S6   C9   H11
CONECT      C12    3 C9   O13  O15
CONECT      O13    2 C12  H13
CONECT      C14    3 C10  N18  H14
CONECT      O15    1 C12
CONECT      N16    2 C10  N17
CONECT      N17    2 N16  N18
CONECT      N18    3 C14  N17  C19
CONECT      C19    4 N18 H191 H192 H193
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 O13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    FDT             28
HETSYN     FDT 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1
HETSYN   2 FDT ,4]THIAZEPINE-3-CARBOXYLIC ACID, BRL42715, C6-(N1-METHY
HETSYN   3 FDT L-1,2,3-TRIAZOLYLMETHYLENE)PENEM
HETNAM     FDT (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DI
HETNAM   2 FDT HYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      FDT    C10 H10 N4 O3 S1

RESIDUE    FE      1
END   
HET    FE               1
HETNAM     FE  FE (III) ION
FORMUL      FE     Fe1 3+

RESIDUE   FE1     59
CONECT      OAZ    1 CAU
CONECT      CAU    3 OAZ  NAV  CAT
CONECT      NAV    3 CAU  CAW  CBA
CONECT      CAW    4 NAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBC HAX1 HAX2
CONECT      CBA    4 NAV  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CAX  CBB  CBD  HBC
CONECT      CBD    3 CBC  OBG  OBE
CONECT      OBG    1 CBD
CONECT      OBE    2 CBD  CBF
CONECT      CBF    4 OBE HBF1 HBF2 HBF3
CONECT      CAT    3 CAU  CAS  CAL
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAJ  HAR
CONECT      CAJ    3 CAR  CAK  N10
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAT  CAK  HAL
CONECT      N10    3 CAJ  CAB  C9
CONECT      CAB    4 N10 HAB1 HAB2 HAB3
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     3 C9   N5   C7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C8A  C4
CONECT      C8A    3 C4A  N8   N1
CONECT      N8     2 C8A  C7
CONECT      C7     3 C6   N8   H7
CONECT      C4     3 C4A  N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C8A  C2
CONECT      N2     3 C2  HN21 HN22
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBC    1 CBC
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    FE1             59
HETSYN     FE1 903R
HETNAM     FE1 METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)
HETNAM   2 FE1 AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
FORMUL      FE1    C22 H26 N8 O3

RESIDUE   FE2      1
END   
HET    FE2              1
HETNAM     FE2 FE (II) ION
FORMUL      FE2    Fe1 2+

RESIDUE   FE3     23
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   H1A  H2A
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG  CLD1  CE1
CONECT     CLD1    1 CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   OF1  OF2
CONECT      OF1    1 CF
CONECT      OF2    2 CF  HOF2
CONECT      HN     1 N
CONECT      H1A    1 CA
CONECT      H2A    1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HNA    1 N
CONECT     HOF2    1 OF2
END   
HET    FE3             23
HETNAM     FE3 4-(2-aminoethyl)-3-chlorobenzoic acid
FORMUL      FE3    C9 H10 Cl1 N1 O2

RESIDUE   FE9     66
CONECT      O2     1 C2
CONECT      C1F    2 FE   O1F
CONECT      O1F    1 C1F
CONECT      C2F    2 FE   O2F
CONECT      O2F    1 C2F
CONECT      C8     3 FE   O18  C7
CONECT      O18    1 C8
CONECT      C7     4 C8   C6   H8   H1
CONECT      C6     3 C7   N1   C5
CONECT      N1     3 FE   C6   C2
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H9   H10  H11
CONECT      C4     3 C5   C3   O3P
CONECT      C3     3 C4   C3M  C2
CONECT      C3M    4 C3   H12  H13  H14
CONECT      C2     3 O2   N1   C3
CONECT      O3P    2 C4   P1
CONECT      P1     4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H15
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H16  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9A  H19
CONECT      C2'    4 C1'  O2'  C3'  H20
CONECT      O2'    2 C2'  H21
CONECT      C3'    4 C4'  C2'  O3'  H22
CONECT      O3'    2 C3'  H23
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A  H24  H25
CONECT      N1A    3 C2A  C6A  H26
CONECT      C6A    3 N1A  O6A  C5A
CONECT      O6A    1 C6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H27
CONECT      H8     1 C7
CONECT      H9     1 C5M
CONECT      H10    1 C5M
CONECT      H11    1 C5M
CONECT      H12    1 C3M
CONECT      H13    1 C3M
CONECT      H14    1 C3M
xxCONECT      H15    1 O2P
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 C1'
CONECT      H20    1 C2'
CONECT      H21    1 O2'
CONECT      H22    1 C3'
CONECT      H23    1 O3'
CONECT      H24    1 N2A
CONECT      H25    1 N2A
CONECT      H26    1 N1A
CONECT      H27    1 C8A
CONECT      H1     1 C7
CONECT      O1     2 FE   H2
CONECT      S1     2 FE   HS1
CONECT      HS1    1 S1
CONECT      H2     1 O1
END   
HET    FE9             66
HETNAM     FE9 iron-guanylyl pyridinol cofactor
FORMUL      FE9    C21 H23 Fe1 N6 O13 P1 S1 4+

RESIDUE   FEA      6
CONECT      FE1    1 O
CONECT      FE2    2 O    NA
CONECT      O      2 FE1  FE2
CONECT      NA     2 FE2  NB
CONECT      NB     2 NA   NC
CONECT      NC     1 NB
END   
HET    FEA              6
HETNAM     FEA MONOAZIDO-MU-OXO-DIIRON
FORMUL      FEA    Fe2 N3 O1

RESIDUE   FEB     90
CONECT      N1     3 C2   C11  HN1
CONECT      C2     4 N1   C3   C5   H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      N9     3 C10  C20  HN9
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    3 N1   C10  O12
CONECT      O12    1 C11
CONECT      C13    4 C10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15 HN17 HN1A
CONECT      N18    3 C19  C38 HN18
CONECT      C19    4 N18  C20  C22  H19
CONECT      C20    3 N9   C19  O21
CONECT      O21    1 C20
CONECT      C22    4 C19  C23  H22 H22A
CONECT      C23    3 C22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 HN25 HN2A
CONECT      C26    4 C27  C29  H26 H26A
CONECT      C27    4 C26  C36  O37  H27
CONECT      C28    4 C29  C35  H28 H28A
CONECT      C29    4 C26  C28  H29 H29A
CONECT      C30    4 C31  H30 H30A H30B
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C28  C34  H35 H35A
CONECT      C36    4 C27  C38  H36 H36A
CONECT      O37    2 C27 HO37
CONECT      C38    3 N18  C36  O49
CONECT      O49    1 C38
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO37    1 O37
END   
HET    FEB             90
HETSYN     FEB Fellutamide B, bound form
HETNAM     FEB N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S
HETNAM   2 FEB )-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide
FORMUL      FEB    C27 H51 N5 O7

RESIDUE   FEC     85
CONECT      O1A    2 CGA  H1A
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C3A HAA1 HAA2
CONECT      C3A    3 CAA  C2A  C4A
CONECT      C2A    3 C3A  C1A  CMA
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 CHA  ND   C3D
CONECT      ND     3 C4D  C1D  FE
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  NC
CONECT      C3C    3 C4C  C2C  CMC
CONECT      C2C    3 C3C  C1C  CAC
CONECT      C1C    3 C2C  CHC  NC
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 CHC  C3B  NB
CONECT      C3B    3 C4B  C2B  CAB
CONECT      C2B    3 C3B  C1B  CMB
CONECT      C1B    3 C2B  NB   CHB
CONECT      NB     3 C4B  C1B  FE
CONECT      FE     4 ND   NB   NA   NC
CONECT      NA     3 C1A  FE   C4A
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      NC     3 C4C  C1C  FE
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB  H2B
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC  H2C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      H1A    1 O1A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HHC    1 CHC
CONECT      HHB    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2B    1 O2B
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H2C    1 O2C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
END   
HET    FEC             85
HETSYN     FEC FE-COPROPORPHYRIN III
HETNAM     FEC 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACI
HETNAM   2 FEC D FERROUS COMPLEX
FORMUL      FEC    C36 H36 Fe1 N4 O8 2+

RESIDUE   FED     89
CONECT      O2A    2 PA  HOA2
CONECT      PA     4 O2A  O1A  O5B  O3P
CONECT      O1A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 C2B  N9A  O4B  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H61A H62A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      O4B    2 C4B  C1B
CONECT      O3P    2 PA   P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  N10 H1'1 H1'2
CONECT      N10    3 C1'  C10  C9A
CONECT      C10    3 N10  N1   C4X
CONECT      N1     2 C10  C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C9A    3 N10  C9   C5X
CONECT      C9     3 C9A  C8   H9
CONECT      C8     3 C9   C8M  C7
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C7     3 C8   C7M  C6
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C6     3 C7   C5X  H6
CONECT      C5X    3 C9A  C6   N5
CONECT      N5     3 C5X  C4X  HN5
CONECT      C4X    4 C10  N5   O4X  C4
CONECT      O4X    2 C4X HO4X
CONECT      C4     3 C4X  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H9     1 C9
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT      H6     1 C6
CONECT      HN5    1 N5
CONECT     HO4X    1 O4X
CONECT      HN3    1 N3
END   
HET    FED             89
HETNAM     FED [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FED etrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-
HETNAM   3 FED 5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tet
HETNAM   4 FED rahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen dip
HETNAM   5 FED hosphate (non-preferred name)
FORMUL      FED    C27 H35 N9 O16 P2

RESIDUE   FEE    126
CONECT      N2     3 CAA  C2   HN2
CONECT      C3     4 C4   C2   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      CAW    4 CAX  CAV  HAW HAWA
CONECT      CAV    4 CAW  CAU  HAV HAVA
CONECT      CAU    4 CAV  CAT  HAU HAUA
CONECT      CAT    4 CAU  CAS  HAT HATA
CONECT      CAS    4 CAT  CAR  HAS HASA
CONECT      CAR    4 CAS  CAQ  HAR HARA
CONECT      CAQ    4 CAR  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAO  HAP HAPA
CONECT      CAO    4 CAP  CAN  HAO HAOA
CONECT      CAN    4 CAO  CAM  HAN HANA
CONECT      CAM    4 CAN  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAK  HAL HALA
CONECT      CAK    4 CAL  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  CAH  HAI HAIA
CONECT      CAH    4 CAI  CAG  HAH HAHA
CONECT      CAG    4 CAH  CAF  HAG HAGA
CONECT      CAF    4 CAG  CAE  HAF HAFA
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  CAC  HAD HADA
CONECT      CAC    4 CAD  CAB  HAC HACA
CONECT      CAB    4 CAC  CAA  HAB HABA
CONECT      CAA    3 N2   CAB  OAA
CONECT      OAA    1 CAA
CONECT      C2     4 N2   C3   C1   H2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  O6A  C2A H1AA
CONECT      O6A    2 C1A  C5M
CONECT      C5M    4 O6A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O5A H6AA H6AB
CONECT      O5A    2 C6A HO5A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H1AA    1 C1A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT     HO5A    1 O5A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
END   
HET    FEE            126
HETNAM     FEE N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2
HETNAM   2 FEE ,3-dihydroxyoctyl}tetracosanamide
FORMUL      FEE    C39 H77 N1 O9

RESIDUE   FEF     46
CONECT      OAV    1 CAT
CONECT      CAT    3 OAV  CAR  NAU
CONECT      CAR    3 CAT  CAS  CAI
CONECT      CAS    3 CAR  CAX  CAW
CONECT      CAX    3 CAS  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAW  HBA
CONECT      CAW    3 CAS  CBA  NAU
CONECT      NAU    3 CAT  CAW  HAU
CONECT      CAI    3 CAR  CAG  NAH
CONECT      CAG    3 CAI  CAD  NAJ
CONECT      CAD    3 CAG  CAC  CAE
CONECT      CAC    3 CAD  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAF  HAB
CONECT      CAF    3 CAB  CAE  HAF
CONECT      CAE    3 CAD  CAF  NAH
CONECT      NAH    3 CAI  CAE  HN1
CONECT      NAJ    2 CAG  OAK
CONECT      OAK    2 NAJ  CAL
CONECT      CAL    4 OAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  OAQ  CAO  HAN
CONECT      OAQ    2 CAN  HAQ
CONECT      CAO    4 CAN  OAP HAO1 HAO2
CONECT      OAP    2 CAO  HAP
CONECT      HAU    1 NAU
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 OAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAP    1 OAP
CONECT      HN1    1 NAH
END   
HET    FEF             46
HETNAM     FEF (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4
HETNAM   2 FEF -DIHYDROXYBUTYL]OXIME}
FORMUL      FEF    C20 H19 N3 O4

RESIDUE   FEG     60
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     2 C2   H25
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      C4     3 C3   C5   O3P
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   O28  O18
CONECT      O28    1 C8
CONECT      O18    2 C8   H20
CONECT      O3P    2 C4   P1
CONECT      P1     4 O3P  O1P  O2P  O5S
CONECT      O1P    1 P1
CONECT      O2P    2 P1   H24
CONECT      O5S    2 P1   C5S
CONECT      C5S    4 O5S  C4S  H5S H5SA
CONECT      C4S    4 C5S  C3S  O4S  H4S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      O3S    2 C3S HO3S
CONECT      C2S    4 C3S  O2S  C1S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      C1S    4 C2S  O4S  N9A  H23
CONECT      O4S    2 C4S  C1S
CONECT      N9A    3 C1S  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A HN1A
CONECT      C2A    3 N1A  N3A  N2A
CONECT      N3A    2 C4A  C2A
CONECT      N2A    3 C2A HN2A HN2B
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT     HO3S    1 O3S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
CONECT      H8A    1 C8A
CONECT     HN1A    1 N1A
CONECT     HN2A    1 N2A
CONECT     HN2B    1 N2A
CONECT      H20    1 O18
CONECT      H23    1 C1S
xxCONECT      H24    1 O2P
CONECT      H25    1 O2
END   
HET    FEG             60
HETNAM     FEG 5'-O-[(S)-{[2-(carboxymethyl)-6-hydroxy-3,5-dimethylpyr
HETNAM   2 FEG idin-4-yl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      FEG    C19 H23 N6 O11 P1

RESIDUE   FEL     10
CONECT      FE     3 O1   O2   O3
CONECT      O1     3 FE  HO11 HO12
CONECT      O2     3 FE  HO21 HO22
CONECT      O3     3 FE  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    FEL             10
HETNAM     FEL HYDRATED FE
FORMUL      FEL    Fe1 H6 O3 3+

RESIDUE   FEM     37
CONECT      C1     4 FE   C2   C5   C11
CONECT      C2     4 FE   C1   C3   H2
CONECT      C3     4 FE   C2   C4   H3
CONECT      C4     4 FE   C3   C5   H4
CONECT      C5     4 FE   C1   C4   H5
CONECT      C6     4 FE   C7   C10  H6
CONECT      C7     4 FE   C6   C8   H7
CONECT      C8     4 FE   C7   C9   H8
CONECT      C9     4 FE   C8   C10  H9
CONECT      C10    4 FE   C6   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C17
CONECT      C14    3 N13  C15  O18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 N13  C16  O19
CONECT      O18    1 C14
CONECT      O19    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    FEM             37
HETNAM     FEM N-(2-FERROCENYLETHYL)MALEIMIDE
FORMUL      FEM    C16 H17 Fe1 N1 O2

RESIDUE   FEN     62
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O    N
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      C1'    3 C2'  C6'  N
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O      1 C15
CONECT      N      3 C15  C1'  HN
CONECT      O4'    2 C4' HO4'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT     HO4'    1 O4'
END   
HET    FEN             62
HETNAM     FEN N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE
FORMUL      FEN    C26 H33 N1 O2

RESIDUE   FEO      3
CONECT      FE1    1 O
CONECT      FE2    1 O
CONECT      O      2 FE1  FE2
END   
HET    FEO              3
HETNAM     FEO MU-OXO-DIIRON
FORMUL      FEO    Fe2 O1

RESIDUE   FEP     50
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C13 HC41 HC42
CONECT      C5     4 C9   F1   F2   P1
CONECT      C6     3 C1   C7   C11
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C5   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C16  F3   F4   P2
CONECT      C13    3 C4   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      P1     4 C5   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FEP             50
HETNAM     FEP [(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PH
HETNAM   2 FEP ENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID
FORMUL      FEP    C18 H20 F4 O6 P2

RESIDUE   FER     24
CONECT      C4     3 C5   C3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C7
CONECT      C10    4 O3  H101 H102 H103
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    FER             24
HETSYN     FER FERULIC ACID
HETNAM     FER 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
FORMUL      FER    C10 H10 O4

RESIDUE   FES      4
CONECT      FE1    2 S1   S2
CONECT      FE2    2 S1   S2
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
END   
HET    FES              4
HETNAM     FES FE2/S2 (INORGANIC) CLUSTER
FORMUL      FES    Fe2 S2

RESIDUE   FEX     75
CONECT      C26    4 O2  H261 H262 H263
CONECT      O2     2 C26  C25
CONECT      C25    3 O2   O3   C24
CONECT      O3     1 C25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C22  N2
CONECT      C22    3 C21  C17  H22
CONECT      N2     3 C17  C15  C16
CONECT      C15    4 N2   C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C14  C10  C6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C6     3 C9   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   H8
CONECT      C1     3 C8   C4   N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H21 H22A  H23
CONECT      C3     4 N1  H31A H32A  H33
CONECT      C16    3 N2   O1   C27
CONECT      O1     1 C16
CONECT      C27    4 C16  C28  C32  HC1
CONECT      C28    4 C27  C29  H28  HC6
CONECT      C29    4 C28  C30  H29  HC5
CONECT      C30    4 C29  C31  H30  HC4
CONECT      C31    4 C30  C32  H31  HC3
CONECT      C32    4 C27  C31  H32  HC2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HC1    1 C27
CONECT      HC2    1 C32
CONECT      HC3    1 C31
CONECT      HC4    1 C30
CONECT      HC5    1 C29
CONECT      HC6    1 C28
END   
HET    FEX             75
HETSYN     FEX FEXARAMINE
HETNAM     FEX METHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BI
HETNAM   2 FEX PHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE
FORMUL      FEX    C32 H38 N2 O3

RESIDUE   FF0     48
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C40  H14 H14A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C14  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FF0             48
HETNAM     FF0 (2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan
HETNAM   2 FF0 -2-ol
FORMUL      FF0    C19 H26 N2 O1

RESIDUE   FF3     17
CONECT      N4     3 C1  HN41 HN42
CONECT      C1     3 N4   S1   N1
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C2
CONECT      C2     3 S1   N2   C3
CONECT      C3     4 C2   F1   F2   S2
CONECT      F1     1 C3
CONECT      F2     1 C3
CONECT      S2     4 C3   O1   O2   N3
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      N3     3 S2  HN31 HN32
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    FF3             17
HETNAM     FF3 1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESU
HETNAM   2 FF3 LFONAMIDE
FORMUL      FF3    C3 H4 F2 N4 O2 S2

RESIDUE   FFA     49
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C1   C5   C7   C19
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C17  C18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C6  H191 H192 H193
CONECT      O3     1 C3
CONECT      O17    2 C17 HO17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HO17    1 O17
END   
HET    FFA             49
HETSYN     FFA EPI-TESTOSTERONE
HETNAM     FFA (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN
HETNAM   2 FFA -3-ONE
FORMUL      FFA    C19 H28 O2

RESIDUE   FFB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19  F23
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C15  C19  F25
CONECT      F21    1 C16
CONECT      F22    1 C17
CONECT      F23    1 C18
CONECT      F24    1 C19
CONECT      F25    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
END   
HET    FFB             34
HETNAM     FFB N-(2,3,4,5,6-PENTAFLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FFB    C14 H9 F5 N2 O3 S1

RESIDUE   FFC     44
CONECT      O1A    2 C1A  H1
CONECT      C1A    4 O1A  C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO3A    1 O3A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HO6B    1 O6B
CONECT      H1     1 O1A
END   
HET    FFC             44
HETNAM     FFC 2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE
FORMUL      FFC    C12 H21 F1 O10

RESIDUE   FFD     33
CONECT      O3P    2 P   HOP3
CONECT      C      3 C1   C6   H
CONECT      C1     3 C    F    C3
CONECT      F      1 C1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C    C5   C1'
CONECT      C1'    4 C6   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O2P  O1P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
xxCONECT     HOP3    1 O3P
CONECT      H      1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    FFD             33
HETNAM     FFD (1R)-1,4-anhydro-2-deoxy-1-(3-fluorophenyl)-5-O-phospho
HETNAM   2 FFD no-D-erythro-pentitol
FORMUL      FFD    C11 H14 F1 O6 P1

RESIDUE   FFF     52
CONECT      PA     4 O1A  O2A  O5A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5A    2 PA   C1
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HOB3
CONECT      C1     4 O5A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    4 C11 H151 H152 H153
CONECT      C13    4 C7  H131 H132 H133
CONECT      C14    4 C3   F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FFF             52
HETNAM     FFF TRIFLUOROFURNESYL DIPHOSPHATE
FORMUL      FFF    C15 H25 F3 O7 P2

RESIDUE   FFG     73
CONECT      C13    3 C5   C6   C14
CONECT      C18    3 C12  C9   N35
CONECT      C17    3 C8   C14  C31
CONECT      C16    3 C20  C21  C25
CONECT      C15    3 C22  C12  C7
CONECT      C19    3 C11  C10  N38
CONECT      C20    3 C16  C23  N35
CONECT      C21    3 C16  C32  N33
CONECT      C22    3 C15  N34  N36
CONECT      C23    3 C20  N38  O40
CONECT      C24    3 N36  N37  O41
CONECT      C11    3 C19  C6   H11
CONECT      C12    3 C18  C15  H12
CONECT      C27    4 C25  N38  H27 H27A
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C8   H2
CONECT      C3     3 C7   C9   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C13  C10  H5
CONECT      C6     3 C13  C11  H6
CONECT      C7     3 C15  C3   H7
CONECT      C8     3 C17  C2   H8
CONECT      C9     3 C18  C3   H9
CONECT      C10    3 C19  C5   H10
CONECT      C14    3 C13  C17  C4
CONECT      C25    4 C16  C27  H25 H25A
CONECT      C26    4 C28  C30  H26 H26A
CONECT      C28    4 C26  N39  H28 H28A
CONECT      C29    4 C30  N39  H29 H29A
CONECT      C30    4 C26  C29  O42  H30
CONECT      C31    4 C17  N39  H31 H31A
CONECT      C32    4 C21  F43  F44  F45
CONECT      N33    2 C21  N35
CONECT      N34    2 C22  N37
CONECT      N35    3 C18  C20  N33
CONECT      N36    3 C22  C24 HN36
CONECT      N37    3 C24  N34 HN37
CONECT      N38    3 C19  C23  C27
CONECT      N39    3 C28  C29  C31
CONECT      O40    1 C23
CONECT      O41    1 C24
CONECT      O42    2 C30 HO42
CONECT      F43    1 C32
CONECT      F44    1 C32
CONECT      F45    1 C32
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN36    1 N36
CONECT     HN37    1 N37
CONECT     HO42    1 O42
END   
HET    FFG             73
HETSYN     FFG 6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4
HETSYN   2 FFG -yl)-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phen
HETSYN   3 FFG yl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[
HETSYN   4 FFG 3,4-c]pyridin-7-one
HETNAM     FFG (R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphenyl-4-
HETNAM   2 FFG yl)-1-(3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)pheny
HETNAM   3 FFG l)-3-(trifluoromethyl)-5,6-dihydro-1h-pyrazolo[3,4-c]py
HETNAM   4 FFG ridin-7(4h)-one
FORMUL      FFG    C32 H28 F3 N7 O3

RESIDUE   FFM     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   C3   SG   H1
CONECT      O1     2 C2   HO1
CONECT      P1     4 C2   O2   O3   O4
CONECT      C2     4 C1   O1   P1   H20
CONECT      O2     2 P1   HO2
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 C1   CB
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H20    1 C2
xxCONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO4    1 O4
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    FFM             29
HETNAM     FFM S-[(1R,2R)-2-hydroxy-1-methyl-2-phosphonoethyl]-L-cyste
HETNAM   2 FFM ine
FORMUL      FFM    C6 H14 N1 O6 P1 S1

RESIDUE   FFO     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   H22
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C5A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H23
CONECT      N8     3 C7   C8A  H24
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      C5A    3 N5   O5B  H5A
CONECT      O5B    1 C5A
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT      H5A    1 C5A
CONECT      H22    1 N3
CONECT      H23    1 C7
CONECT      H24    1 N8
END   
HET    FFO             57
HETSYN     FFO [6S]-5-FORMYL-TETRAHYDROFOLATE; 6S-FOLINIC ACID
HETNAM     FFO N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahyd
HETNAM   2 FFO ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      FFO    C20 H23 N7 O7

RESIDUE   FFP     13
CONECT      F1     1 C6
CONECT      C6     3 F1   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   F2   C1
CONECT      F2     1 C2
CONECT      C1     3 C6   C2   O
CONECT      O      2 C1   HO
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO     1 O
END   
HET    FFP             13
HETNAM     FFP 2,6-DIFLUOROPHENOL
FORMUL      FFP    C6 H4 F2 O1

RESIDUE   FFQ     17
CONECT      C1     4 C2   C3   H    H3B
CONECT      O1     2 C2   H2
CONECT      P1     4 C2   O2   O3   O4
CONECT      C2     4 C1   O1   P1   H1
CONECT      O2     2 P1   HO1
CONECT      C3     4 C1   H20  HO2  H3
CONECT      O3     1 P1
CONECT      O4     2 P1   H3A
CONECT      H      1 C1
CONECT      H2     1 O1
CONECT      H1     1 C2
xxCONECT      HO1    1 O2
CONECT      H20    1 C3
CONECT      HO2    1 C3
CONECT      H3     1 C3
xxCONECT      H3A    1 O4
CONECT      H3B    1 C1
END   
HET    FFQ             17
HETSYN     FFQ Fosfomycin, bound form
HETNAM     FFQ [(1R)-1-hydroxypropyl]phosphonic acid
FORMUL      FFQ    C3 H9 O4 P1

RESIDUE   FFT     47
CONECT      O3     2 P    H1
CONECT      P      4 O3   O1   O2   O
CONECT      O1     2 P    H2
CONECT      O2     1 P
CONECT      O      2 P    C14
CONECT      C14    4 O    C13  H3   H4
CONECT      C13    3 C14  C11  H5
CONECT      C11    3 C13  C12  C10
CONECT      C12    4 C11  H6   H7   H8
CONECT      C10    4 C11  C9   H9   H10
CONECT      C9     4 C10  C8   H11  H12
CONECT      C8     3 C9   C6   H13
CONECT      C6     3 C8   C7   C5
CONECT      C7     4 C6   H14  H15  H16
CONECT      C5     4 C6   C4   H17  H18
CONECT      C4     4 C5   C3   H19  H20
CONECT      C3     3 C4   C1   H21
CONECT      C1     3 C3   C2   C
CONECT      C2     4 C1   H22  H23  H24
CONECT      C      4 C1   H25  H26  H27
CONECT      H1     1 O3
CONECT      H2     1 O1
CONECT      H3     1 C14
CONECT      H4     1 C14
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C12
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C5
CONECT      H18    1 C5
CONECT      H19    1 C4
CONECT      H20    1 C4
CONECT      H21    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 C
END   
HET    FFT             47
HETSYN     FFT farnesyl monophosphate
HETNAM     FFT (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr
HETNAM   2 FFT ogen phosphate
FORMUL      FFT    C15 H27 O4 P1

RESIDUE   FFX     19
CONECT      F1     1 C1
CONECT      C1     4 F1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   F5   O5   H5
CONECT      F5     1 C5
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
END   
HET    FFX             19
HETNAM     FFX (2R,3S,5R,6S)-2,6-DIFLUOROOXANE-3,4,5-TRIOL
FORMUL      FFX    C5 H8 F2 O4

RESIDUE   FG1     53
CONECT      O30    2 C27  H30
CONECT      C27    3 O30  O28  C26
CONECT      O28    1 C27
CONECT      C26    3 C27  O29  N25
CONECT      O29    1 C26
CONECT      N25    3 C26  C22  H25
CONECT      C22    3 N25  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C22  C20  H21
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  N16 H171 H172
CONECT      N16    3 C17  C12  H16
CONECT      C12    3 N16  O13  C11
CONECT      O13    1 C12
CONECT      C11    4 C12  N10  C14  H11
CONECT      N10    3 C11  C8   H10
CONECT      C8     3 N10  O9   C7
CONECT      O9     1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   N5   H61  H62
CONECT      N5     3 C6   C3   HN5
CONECT      C3     3 N5   O4   C2
CONECT      O4     1 C3
CONECT      C2     4 C3   BR1 H21A  H22
CONECT      BR1    1 C2
CONECT      C14    4 C11  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      H30    1 O30
CONECT      H25    1 N25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT      H11    1 C11
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN5    1 N5
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
END   
HET    FG1             53
HETNAM     FG1 N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-H
HETNAM   2 FG1 YDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
FORMUL      FG1    C18 H23 Br1 N4 O7

RESIDUE   FG2     39
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAC    1 CAQ
CONECT      OAD    1 SAX
CONECT      OAE    1 SAX
CONECT      CAF    3 CAG  CAR  HAF
CONECT      CAG    3 CAF  CAT  HAG
CONECT      CAH    3 CAI  CAS  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 NAM  CAR  HAJ
CONECT      CAK    3 CAS  CAV  HAK
CONECT      CAL    3 CAU  CAV  HAL
CONECT      NAM    2 CAJ  CAT
CONECT      NAN    3 CAQ  SAX HNAN
CONECT      NAO    3 CAU  CAW HNAO
CONECT      OAP    2 CAA  CAS
CONECT      CAQ    3 OAC  NAN  CAU
CONECT      CAR    3 CAB  CAF  CAJ
CONECT      CAS    3 CAH  CAK  OAP
CONECT      CAT    3 CAG  NAM  SAX
CONECT      CAU    3 CAL  NAO  CAQ
CONECT      CAV    3 CAK  CAL  CAW
CONECT      CAW    3 CAI  NAO  CAV
CONECT      SAX    4 OAD  OAE  NAN  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
END   
HET    FG2             39
HETNAM     FG2 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-
HETNAM   2 FG2 2-carboxamide
FORMUL      FG2    C16 H15 N3 O4 S1

RESIDUE   FG3     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAX  CAZ
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAD    1 CAT
CONECT      OAE    1 SBB
CONECT      OAF    1 SBB
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAK    3 CAJ  CAZ  HAK
CONECT      CAL    3 NAP  CAU  HAL
CONECT      CAM    3 CAV  CAY  HAM
CONECT      CAN    3 CAX  CAY  HAN
CONECT      NAP    2 CAL  CAW
CONECT      NAQ    3 CAT  SBB HNAQ
CONECT      OAR    2 CAA  CAV
CONECT      CAT    3 OAD  NAQ  CAX
CONECT      CAU    3 CAB  CAH  CAL
CONECT      CAV    3 CAJ  CAM  OAR
CONECT      CAW    3 CAI  NAP  SBB
CONECT      CAX    3 N    CAN  CAT
CONECT      CAY    3 CAM  CAN  CAZ
CONECT      CAZ    3 N    CAK  CAY
CONECT      SBB    4 OAE  OAF  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAQ    1 NAQ
END   
HET    FG3             45
HETNAM     FG3 (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl
HETNAM   2 FG3 }-1H-indol-1-yl)acetic acid
FORMUL      FG3    C18 H17 N3 O6 S1

RESIDUE   FG4     45
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAW  CBA
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAP HAAA HAAB HAAC
CONECT      OAC    1 CAT
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAF    3 CAE  CAI  HAF
CONECT      CAG    3 CAJ  CAU  HAG
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAI    3 CAF  CAZ  HAI
CONECT      CAJ    3 CAG  CBA  HAJ
CONECT      CAK    3 CAU  CAY  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CAY  HAM
CONECT      CAN    4 OAQ  CAV  HAN HANA
CONECT      OAP    2 CAA  CAU
CONECT      OAQ    2 CAN  CAT
CONECT      OAR    2 CAV  CAZ
CONECT      CAT    3 OAC  OAQ  CAW
CONECT      CAU    3 CAG  CAK  OAP
CONECT      CAV    3 CAL  CAN  OAR
CONECT      CAW    3 N    CAM  CAT
CONECT      CAX    3 CAH  CAL  CAZ
CONECT      CAY    3 CAK  CAM  CBA
CONECT      CAZ    3 CAI  OAR  CAX
CONECT      CBA    3 N    CAJ  CAY
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HOXT    1 OXT
END   
HET    FG4             45
HETNAM     FG4 {2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-in
HETNAM   2 FG4 dol-1-yl}acetic acid
FORMUL      FG4    C21 H17 N1 O6

RESIDUE   FG5     47
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAV  CBA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      OAC    1 SBC
CONECT      OAD    1 SBC
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAJ  HAG
CONECT      CAH    3 CAK  CAU  HAH
CONECT      CAI    3 CAF  CAX  HAI
CONECT      CAJ    3 CAG  CAZ  HAJ
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CAL    3 CAU  CAY  HAL
CONECT      CAM    3 CAV  CAY  HAM
CONECT      CAN    3 CAW  CAX  HAN
CONECT      CAO    4 NAQ  CAV  HAO HAOA
CONECT      NAQ    3 CAO  SBC HNAQ
CONECT      OAR    2 CAA  CAU
CONECT      OAS    2 CAW  CAZ
CONECT      CAU    3 CAH  CAL  OAR
CONECT      CAV    3 N    CAM  CAO
CONECT      CAW    3 CAN  OAS  SBC
CONECT      CAX    3 CAI  CAN  CAZ
CONECT      CAY    3 CAL  CAM  CBA
CONECT      CAZ    3 CAJ  OAS  CAX
CONECT      CBA    3 N    CAK  CAY
CONECT      SBC    4 OAC  OAD  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
END   
HET    FG5             47
HETNAM     FG5 (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy
HETNAM   2 FG5 -1H-indol-1-yl)acetic acid
FORMUL      FG5    C20 H18 N2 O6 S1

RESIDUE   FG6     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAX  CBB
CONECT      O      2 C    HO
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      OAC    1 CAU
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAG    3 CAH  CAJ  HAG
CONECT      CAH    3 CAG  CAK  HAH
CONECT      CAI    3 CAL  CAV  HAI
CONECT      CAJ    3 CAG  CAY  HAJ
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CAL    3 CAI  CBB  HAL
CONECT      CAM    3 CAV  CAZ  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    3 CAX  CAZ  HAO
CONECT      NAQ    3 CAU  SBD HNAQ
CONECT      OAR    2 CAA  CAV
CONECT      OAS    2 CAW  CBA
CONECT      CAU    3 OAC  NAQ  CAX
CONECT      CAV    3 CAI  CAM  OAR
CONECT      CAW    3 CAN  OAS  SBD
CONECT      CAX    3 N    CAO  CAU
CONECT      CAY    3 CAJ  CAN  CBA
CONECT      CAZ    3 CAM  CAO  CBB
CONECT      CBA    3 CAK  OAS  CAY
CONECT      CBB    3 N    CAL  CAZ
CONECT      SBD    4 OAD  OAE  NAQ  CAW
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAQ    1 NAQ
END   
HET    FG6             46
HETNAM     FG6 {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-
HETNAM   2 FG6 indol-1-yl}acetic acid
FORMUL      FG6    C20 H16 N2 O7 S1

RESIDUE   FG7     23
CONECT      C1     3 N2   C3   C11
CONECT      N2     3 C1   HN2 HN2A
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   O6   O12
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C1   C10  H11
CONECT      O12    1 C5
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    FG7             23
HETNAM     FG7 ethyl 3-aminobenzoate
FORMUL      FG7    C9 H11 N1 O2

RESIDUE   FGA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    FGA             19
HETSYN     FGA D-GLUTAMIC ACID
HETNAM     FGA GAMMA-D-GLUTAMIC ACID
FORMUL      FGA    C5 H9 N1 O4

RESIDUE   FGG     65
CONECT      C01    4 O01  C02  H01 H01A
CONECT      F01    1 C02
CONECT      O01    2 C01  P02
CONECT      C02    3 C01  F01  C03
CONECT      P02    4 O01  O03  O06  O07
CONECT      C03    3 C02  C04  C16
CONECT      O03    2 P02  P04
CONECT      C04    4 C03  C05  H04 H04A
CONECT      P04    4 O03  O05  O08  O09
CONECT      C05    4 C04  C06  H05 H05A
CONECT      O05    1 P04
CONECT      C06    3 C05  C07  H06
CONECT      O06    1 P02
CONECT      C07    3 C06  C08  C17
CONECT      O07    2 P02 HO07
CONECT      C08    4 C07  C09  H08 H08A
CONECT      O08    2 P04 HO08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      O09    2 P04 HO09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C19  C20
CONECT      C16    4 C03  H16 H16A H16B
CONECT      C17    4 C07  H17 H17A H17B
CONECT      C18    4 C11  H18 H18A H18B
CONECT      C19    4 C15  H19 H19A H19B
CONECT      C20    4 C15  H20 H20A H20B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
xxCONECT     HO07    1 O07
CONECT      H08    1 C08
CONECT     H08A    1 C08
xxCONECT     HO08    1 O08
CONECT      H09    1 C09
CONECT     H09A    1 C09
xxCONECT     HO09    1 O09
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    FGG             65
HETSYN     FGG 2-fluoro-geranylgeranyl diphosphate
HETNAM     FGG (2Z,6E,10E)-2-fluoro-3,7,11,15-tetramethylhexadeca-2,6,
HETNAM   2 FGG 10,14-tetraen-1-yl trihydrogen diphosphate
FORMUL      FGG    C20 H35 F1 O7 P2

RESIDUE   FGL     13
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OG1    2 CB   HG1
CONECT      OG2    1 CB
CONECT      CB     3 CA   OG1  OG2
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    FGL             13
HETNAM     FGL 2-AMINOPROPANEDIOIC ACID
FORMUL      FGL    C3 H5 N1 O4

RESIDUE   FGM     60
CONECT      CBU    4 CBV  HBU HBUA HBUB
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBY  HBX HBXA
CONECT      CBY    4 CBX  CBZ  HBY HBYA
CONECT      CBZ    4 CBY  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 CCA  CCC  HCB HCBA
CONECT      CCC    4 CCB  CCD  HCC HCCA
CONECT      CCD    4 CCC  CCE  HCD HCDA
CONECT      CCE    4 CCD  OCF  CCG  HCE
CONECT      OCF    2 CCE HOCF
CONECT      CCG    4 CCE  CCH  CCQ  HCG
CONECT      CCH    4 CCG  CCI  HCH HCHA
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  CCL  HCK HCKA
CONECT      CCL    4 CCK  CCM  HCL HCLA
CONECT      CCM    4 CCL  HCM HCMA HCMB
CONECT      CCQ    3 CCG  OCR  OCS
CONECT      OCR    1 CCQ
CONECT      OCS    2 CCQ HOCS
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HBUB    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCE    1 CCE
CONECT     HOCF    1 OCF
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT     HCJA    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCKA    1 CCK
CONECT      HCL    1 CCL
CONECT     HCLA    1 CCL
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT     HCMB    1 CCM
CONECT     HOCS    1 OCS
END   
HET    FGM             60
HETNAM     FGM (2R,3R)-2-hexyl-3-hydroxytridecanoic acid
FORMUL      FGM    C19 H38 O3

RESIDUE   FGP     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  OG2  HB
CONECT      OG1    2 CB   HOG
CONECT      OG2    2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      P      4 OG2  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOG    1 OG1
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    FGP             20
HETNAM     FGP 2-AMINO-3-HYDROXY-3-PHOSPHONOOXY-PROPIONIC ACID
FORMUL      FGP    C3 H8 N1 O7 P1

RESIDUE   FGR     35
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3   C21 HN19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23  C19 HN24
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    2 P15 HO16
CONECT      O17    1 P15
CONECT      O18    2 P15 HO18
CONECT      C19    3 N24  O20  H19
CONECT      O20    1 C19
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN24    1 N24
xxCONECT     HO16    1 O16
xxCONECT     HO18    1 O18
CONECT      H19    1 C19
END   
HET    FGR             35
HETNAM     FGR N-(N-FORMYLGLYCYL)-5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAM
HETNAM   2 FGR INE
FORMUL      FGR    C8 H15 N2 O9 P1

RESIDUE   FGS     37
CONECT      O18    2 P15  H18
CONECT      P15    4 O18  O16  O17  O12
CONECT      O16    2 P15  H16
CONECT      O17    1 P15
CONECT      O12    2 P15  C10
CONECT      C10    4 O12  C7  H101 H102
CONECT      C7     4 C10  O4   C1   H7
CONECT      O4     2 C7   H4
CONECT      C1     4 C7   O6   C2   H1
CONECT      O6     2 C1   H6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   H8
CONECT      C3     4 C2   C19  N19  H3
CONECT      C19    4 C3   O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      N19    3 C3   C21  H19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
xxCONECT      H18    1 O18
xxCONECT      H16    1 O16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H4     1 O4
CONECT      H1     1 C1
CONECT      H6     1 O6
CONECT      H2     1 C2
CONECT      H8     1 O8
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H19    1 N19
CONECT      H20    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FGS             37
HETNAM     FGS 5-(ACETYLAMINO)-5-DEOXY-1-O-PHOSPHONO-L-IDITOL
FORMUL      FGS    C8 H18 N1 O9 P1

RESIDUE   FH3     49
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C17
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C16
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  N15
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H09
CONECT      N10    3 C09  C11  N12
CONECT      C11    4 N10 H111 H112 H113
CONECT      N12    2 N10  C13
CONECT      C13    3 C08  N12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      N15    2 C07  C16
CONECT      C16    3 C05  N15  C17
CONECT      C17    3 C02  C16  N18
CONECT      N18    3 C17  C19  C27
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21  C26  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  O25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O25    1 C23
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 N18  C26 H271 H272
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    FH3             49
HETNAM     FH3 (S)-N-((1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H
HETNAM   2 FH3 -imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)methyl)acet
HETNAM   3 FH3 amide
FORMUL      FH3    C18 H22 Cl1 N7 O1

RESIDUE   FH5     46
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C17
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C16
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  C08  N15
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H09
CONECT      N10    3 C09  C11  N12
CONECT      C11    4 N10 H111 H112 H113
CONECT      N12    2 N10  C13
CONECT      C13    3 C08  N12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      N15    2 C07  C16
CONECT      C16    3 C05  N15  C17
CONECT      C17    3 C02  C16  N18
CONECT      N18    3 C17  C19  C26
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  N21  C25  H20
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  O24
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    1 C22
CONECT      C25    4 C20  C26 H251 H252
CONECT      C26    4 N18  C25 H261 H262
CONECT      H03    1 C03
CONECT      H06    1 N06
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H20    1 C20
CONECT      H21    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FH5             46
HETNAM     FH5 (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-
HETNAM   2 FH5 imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide
FORMUL      FH5    C17 H20 Cl1 N7 O1

RESIDUE   FH7     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   OZ   CZ
CONECT      OZ     2 NE   H11
CONECT      CZ     3 NE   OH   HZ
CONECT      OH     1 CZ
CONECT      C      3 CA   O    OX0
CONECT      O      1 C
CONECT      OX0    2 C    HX0
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HZ     1 CZ
CONECT      HX0    1 OX0
CONECT      H11    1 OZ
END   
HET    FH7             24
HETNAM     FH7 N^5^-formyl-N^5^-hydroxy-D-ornithine
FORMUL      FH7    C6 H12 N2 O4

RESIDUE   FHA     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   F1A  H3A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    FHA             48
HETNAM     FHA 2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy
HETNAM   2 FHA )phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
FORMUL      FHA    C11 H17 F1 N5 O11 P3

RESIDUE   FHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   F3   C4
CONECT      F3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    FHB             16
HETNAM     FHB 3-FLUORO-4-HYDROXYBENZOIC ACID
FORMUL      FHB    C7 H5 F1 O3

RESIDUE   FHC     19
CONECT      C1     3 C7   C6   C2
CONECT      C7     3 C1   C8   HC7
CONECT      C8     3 C7   C9   F1
CONECT      C9     3 C8   O3   O2
CONECT      O3     1 C9
CONECT      O2     1 C9
CONECT      F1     1 C8
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   HO1
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C1   C3   HC2
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HC2    1 C2
END   
HET    FHC             19
HETSYN     FHC (E)-2-FLUORO-P-HYDROXYCINNAMATE
HETNAM     FHC 2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
FORMUL      FHC    C9 H6 F1 O3 1-

RESIDUE   FHF     55
CONECT      C      3 O    CA   CAY
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      OAD    1 CAI
CONECT      OAE    1 CAT
CONECT      OAG    2 NBA HOAG
CONECT      FAH    1 CAV
CONECT      CAI    3 OAD  NBA  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAK  CAW  HAM
CONECT      CAN    4 CAA  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAY  HAP HAPA
CONECT      CAQ    4 CAY  NBA  HAQ HAQA
CONECT      NAR    3 CAT  CAW HNAR
CONECT      CAT    3 N    OAE  NAR
CONECT      CAV    3 FAH  CAL  CAW
CONECT      CAW    3 CAM  NAR  CAV
CONECT      CAY    4 C    CAP  CAQ  HAY
CONECT      NBA    3 OAG  CAI  CAQ
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
CONECT      HAY    1 CAY
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    FHF             55
HETNAM     FHF N-((2R,4S)-2-butyl-4-(3-(2-fluorophenyl)ureido)-5-methy
HETNAM   2 FHF l-3-oxohexyl)-N-hydroxyformamide
FORMUL      FHF    C19 H28 F1 N3 O4

RESIDUE   FHG     49
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 P1   H1
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O1B    1 P2
CONECT      O2B    2 P2   H2
CONECT      C3B    4 P2   F2B  P3   H3
CONECT      F2B    1 C3B
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3   H4
CONECT      O2G    2 P3   H5
CONECT      O3G    1 P3
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H9
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H10  H11
CONECT      N1     3 C2   C6   H12
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H13
CONECT      C2'    4 C1'  C3'  H14  H15
CONECT      C3'    4 C4'  C2'  O3'  H16
CONECT      O3'    2 C3'  H17
CONECT      H1     1 O1A
CONECT      H2     1 O2B
CONECT      H3     1 C3B
CONECT      H4     1 O1G
CONECT      H5     1 O2G
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C1'
CONECT      H10    1 N2
CONECT      H11    1 N2
CONECT      H12    1 N1
CONECT      H13    1 C8
CONECT      H14    1 C2'
CONECT      H15    1 C2'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
END   
HET    FHG             49
HETNAM     FHG 2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](
HETNAM   2 FHG hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      FHG    C11 H17 F1 N5 O12 P3

RESIDUE   FHI     26
CONECT      FAT    1 CAN
CONECT      CAN    3 FAT  CAM  CAO
CONECT      CAM    3 CAN  CAF  HAM
CONECT      CAF    3 CAM  FAE  CAG
CONECT      FAE    1 CAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAO    3 CAN  CAH  CAP
CONECT      CAP    3 CAO  CAI  CAQ
CONECT      CAI    3 CAP  CAJ  HAI
CONECT      CAJ    3 CAI  CAC  CAK
CONECT      CAC    3 CAJ  OAD  OAB
CONECT      OAD    2 CAC  HAD
CONECT      OAB    1 CAC
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  IAS  CAK
CONECT      IAS    1 CAR
CONECT      CAK    3 CAJ  CAR  OAL
CONECT      OAL    2 CAK  HAL
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
CONECT      HAQ    1 CAQ
CONECT      HAL    1 OAL
END   
HET    FHI             26
HETSYN     FHI IODODIFLUNISAL
HETNAM     FHI 2',4'-DIFLUORO-4-HYDROXY-5-IODO-1,1'-BIPHENYL-3-CARBOXY
HETNAM   2 FHI LIC ACID
FORMUL      FHI    C13 H7 F2 I1 O3

RESIDUE   FHL     38
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   NZ
CONECT      C5     4 C4   O3  H5C1 H5C2
CONECT      O3     2 C5   H3
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 O2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 O3
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    FHL             38
HETSYN     FHL 2-AMINO-6-(3-CARBOXY-1-HYDROXYMETHYL-PROPYLIDENEAMINO)-
HETSYN   2 FHL HEXANOIC ACID
HETNAM     FHL (E)-N~6~-[3-CARBOXY-1-(HYDROXYMETHYL)PROPYLIDENE]-L-LYS
HETNAM   2 FHL INE
FORMUL      FHL    C11 H20 N2 O5

RESIDUE   FHM     42
CONECT      C17    3 C18  C16  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F19  C20
CONECT      F19    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  O14
CONECT      O14    2 C16  C13
CONECT      C13    4 O14  C11 H131 H132
CONECT      C11    4 C13  O11  C12  C10
CONECT      O11    2 C11  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N9     3 C10  C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N8   C4
CONECT      N8     3 C3   O2   O1
CONECT      O2     1 N8
CONECT      O1     1 N8
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   F2   F3   F1
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    FHM             42
HETNAM     FHM S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(
HETNAM   2 FHM TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
FORMUL      FHM    C17 H14 F4 N2 O5

RESIDUE   FHN     29
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C7   N    H5
CONECT      C7     4 C5   O7  H71C H72C
CONECT      O7     2 C7   H7
CONECT      N      4 C5   C1   HN1  HN2
CONECT      C1     4 C2   N    C6   H1
CONECT      C6     4 C1   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H7     1 O7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    FHN             29
HETNAM     FHN (2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PI
HETNAM   2 FHN PERIDINIUM
FORMUL      FHN    C7 H16 N1 O5 1+

RESIDUE   FHO     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   OZ   CZ
CONECT      OZ     2 NE   H2
CONECT      CZ     3 NE   OH   HZ
CONECT      OH     1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HZ     1 CZ
CONECT      HOT    1 OXT
CONECT      H2     1 OZ
END   
HET    FHO             24
HETNAM     FHO N^5^-FORMYL-N^5^-HYDROXY-L-ORNITHINE
FORMUL      FHO    C6 H12 N2 O4

RESIDUE   FHP     47
CONECT      C1     4 C2   O1   PA   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C14
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    4 C3  H151 H152 H153
CONECT      O1     2 C1   HO1
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      PA     4 C1   O1A  O2A  O3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO1    1 O1
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
END   
HET    FHP             47
HETSYN     FHP FARNESYL HYDROXYPHOSPHONATE
HETNAM     FHP 1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENE PHOSPHON
HETNAM   2 FHP IC ACID
FORMUL      FHP    C15 H27 O4 P1

RESIDUE   FHU     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     4 C4   C6   C1'  F5
CONECT      C6     4 N1   C5   O6   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      F5     1 C5
CONECT      O6     2 C6   HO6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HO6    1 O6
END   
HET    FHU             37
HETNAM     FHU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE-5'-MONOPHOSPHA
HETNAM   2 FHU TE
FORMUL      FHU    C9 H14 F1 N2 O10 P1

RESIDUE   FI0     44
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FI0             44
HETNAM     FI0 (2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylb
HETNAM   2 FI0 utan-2-ol
FORMUL      FI0    C15 H26 N2 O1

RESIDUE   FI1     68
CONECT      C1     3 C3   C8   H1
CONECT      C2     3 C4   C7   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C7   C9   H5
CONECT      C6     3 C8   C10  H6
CONECT      C7     3 C2   C5   C8
CONECT      C8     3 C1   C6   C7
CONECT      C9     3 C3   C5   S38
CONECT      C10    3 C4   C6  CL39
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C15  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C25  N29
CONECT      C15    3 C12  N29  O33
CONECT      C16    3 C26  N30  O34
CONECT      C17    3 C28  N31  O35
CONECT      C18    4 C19  C21  H18 H18A
CONECT      C19    4 C18  C26  H19 H19A
CONECT      C20    4 C25  C27  H20 H20A
CONECT      C21    4 C18  N30  H21 H21A
CONECT      C22    4 C25  N31  H22 H22A
CONECT      C23    4 C27  N29  H23 H23A
CONECT      C24    4 C27  N31  H24 H24A
CONECT      C25    4 C14  C20  C22  H25
CONECT      C26    4 C16  C19  N32  H26
CONECT      C27    4 C20  C23  C24  H27
CONECT      C28    4 C17  N30  H28 H28A
CONECT      N29    3 C14  C15  C23
CONECT      N30    3 C16  C21  C28
CONECT      N31    3 C17  C22  C24
CONECT      N32    3 C26  S38 HN32
CONECT      O33    1 C15
CONECT      O34    1 C16
CONECT      O35    1 C17
CONECT      O36    1 S38
CONECT      O37    1 S38
CONECT      S38    4 C9   N32  O36  O37
CONECT     CL39    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN32    1 N32
END   
HET    FI1             68
HETNAM     FI1 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihyd
HETNAM   2 FI1 ro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)
HETNAM   3 FI1 -yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
FORMUL      FI1    C28 H29 Cl1 N4 O5 S1

RESIDUE   FI4     46
CONECT      FAD    1 CAU
CONECT      CAU    3 FAD  CAL  CAX
CONECT      CAL    3 CAU  CAT  HAL
CONECT      CAT    3 CAL  FAC  CAH
CONECT      FAC    1 CAT
CONECT      CAH    3 CAT  CAK  HAH
CONECT      CAK    3 CAH  CAX  HAK
CONECT      CAX    3 CAU  CAK  OAS
CONECT      OAS    2 CAX  CAW
CONECT      CAW    3 OAS  NAP  NAO
CONECT      NAP    2 CAW  CBB
CONECT      NAO    2 CAW  CAZ
CONECT      CAZ    3 NAO  NAQ  CBC
CONECT      NAQ    3 CAZ  CAM HNAQ
CONECT      CAM    4 NAQ  CBD  HAM HAMA
CONECT      CBD    4 CAM  OAB  CAA  HBD
CONECT      OAB    2 CBD HOAB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      CBC    3 CAZ  CBB  CBA
CONECT      CBB    3 NAP  CBC  NAR
CONECT      NAR    3 CBB  NAN  H16
CONECT      NAN    2 NAR  CBA
CONECT      CBA    3 CBC  NAN  CAY
CONECT      CAY    3 CBA  CAV  CAJ
CONECT      CAV    3 CAY CLAE  CAI
CONECT     CLAE    1 CAV
CONECT      CAJ    3 CAY  CAG  HAJ
CONECT      CAG    3 CAJ  CAF  HAG
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAI    3 CAV  CAF  HAI
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HNAQ    1 NAQ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HBD    1 CBD
CONECT     HOAB    1 OAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      H16    1 NAR
END   
HET    FI4             46
HETNAM     FI4 (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-
HETNAM   2 FI4 pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol
FORMUL      FI4    C20 H16 Cl1 F2 N5 O2

RESIDUE   FIB     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   I1   C2
CONECT      I1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    FIB             12
HETNAM     FIB 1,2,3,4,5-pentafluoro-6-iodobenzene
FORMUL      FIB    C6 F5 I1

RESIDUE   FIC     19
CONECT      O12    2 C10 HO12
CONECT      C10    3 O12  O11  C2
CONECT      O11    1 C10
CONECT      C2     3 C10  N1   C3
CONECT      N1     3 C2   C8   HN1
CONECT      C3     3 C2   C9   H3
CONECT      C9     3 C3   C4   C8
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   F14  C6
CONECT      F14    1 C5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C9   C7
CONECT     HO12    1 O12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    FIC             19
HETNAM     FIC 5-fluoroindole-2-carboxylic acid
FORMUL      FIC    C9 H6 F1 N1 O2

RESIDUE   FID     30
CONECT      C2I    3 N4   N1I  O3I
CONECT      N4     3 C2I  C5   H4
CONECT      C5     3 N4   C7I  O6I
CONECT      C7I    4 C5   C12  C8I  N1I
CONECT      C12    3 C7I  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F17  C15
CONECT      F17    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  O10
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C19    3 C9   N21  O20
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      N1I    3 C2I  C7I  H1I
CONECT      O6I    1 C5
CONECT      O3I    1 C2I
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H1I    1 N1I
END   
HET    FID             30
HETSYN     FID FIDARESTAT
HETNAM     FID (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FID ZOLIDINE]-2',5'-DIONE
FORMUL      FID    C12 H10 F1 N3 O4

RESIDUE   FIF     21
CONECT      O6B    2 C6   H1
CONECT      C6     3 O6B  O6A  C5
CONECT      O6A    1 C6
CONECT      C5     4 C6   O5   C4   H2
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H3
CONECT      O4     2 C4   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      O3     2 C3   H6
CONECT      C2     4 C3   F2   C1   H7
CONECT      F2     1 C2
CONECT      C1     4 O5   C2   H8   H9
CONECT      H1     1 O6B
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 O4
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 C1
END   
HET    FIF             21
HETNAM     FIF 2-deoxy-2-fluoro-alpha-L-idopyranuronosyl fluoride, bou
HETNAM   2 FIF nd form
FORMUL      FIF    C6 H9 F1 O5

RESIDUE   FIH     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   S11  C14
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C7   C10
CONECT      F12    1 C2
CONECT      C14    3 C7   O15  O16
CONECT      O15    2 C14  H15
CONECT      O16    1 C14
CONECT      N17    3 C8   S18  H17
CONECT      S18    4 N17  C20  O26  O27
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 S18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C23 H251 H252 H253
CONECT      O26    1 S18
CONECT      O27    1 S18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 O15
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    FIH             40
HETSYN     FIH 5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC
HETSYN   2 FIH  ACI
HETNAM     FIH 5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}T
HETNAM   2 FIH HIOPHENE-2-CARBOXYLIC ACID
FORMUL      FIH    C18 H14 F1 N1 O4 S2

RESIDUE   FII     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C6   C10
CONECT      C6     4 C2   H61  H62  H63
CONECT      C10    3 C2   C11 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    3 C12  C18  C22
CONECT      C18    4 C15 H181 H182 H183
CONECT      C22    3 C15  C23 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C27 H241 H242
CONECT      C27    3 C24  C30  C34
CONECT      C30    4 C27 H301 H302 H303
CONECT      C34    3 C27  C35 H341
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  N42
CONECT      N42    3 O36  C43  HN1
CONECT      C43    3 N42  O44  C45
CONECT      O44    1 C43
CONECT      C45    4 C43  P46 H451 H452
CONECT      P46    4 C45  O49  O50  O51
CONECT      O49    1 P46
CONECT      O50    2 P46 H501
CONECT      O51    2 P46 H511
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HN1    1 N42
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     H501    1 O50
xxCONECT     H511    1 O51
END   
HET    FII             54
HETSYN     FII FPP ANALOG
HETNAM     FII [(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-M
HETNAM   2 FII ETHYL]-PHOSPHONIC ACID
FORMUL      FII    C17 H30 N1 O5 P1

RESIDUE   FIL     41
CONECT      O19    1 C18
CONECT      C18    3 O19  N20  O21
CONECT      N20    3 C18 H201 H202
CONECT      O21    2 C18  N2
CONECT      N2     2 O21  C1
CONECT      C1     3 N2   C17  C3
CONECT      C17    4 C1  H171 H172 H173
CONECT      C3     3 C1   C4   C16
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   C9
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      C9     3 C6   C16  O10
CONECT      C16    3 C3   C9   H16
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  C15  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C11  C14 H151 H152
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    FIL             41
HETSYN     FIL FILAMINAST
HETNAM     FIL (1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-(
HETNAM   2 FIL AMINOCARBONYL)OXIME
FORMUL      FIL    C15 H20 N2 O4

RESIDUE   FIN     48
CONECT      C14    3 C15  C2   C4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C1   O1
CONECT      C1     3 C17  C2   H1
CONECT      C2     3 C14  C1   H2
CONECT      O1     2 C17  C3
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C14  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      S1     4 C7   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C10  HN1
CONECT      C10    4 N1   C11  P1   H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      P1     4 C10  O4   O5   O6
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
END   
HET    FIN             48
HETNAM     FIN (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}
HETNAM   2 FIN -2-METHYLPROPYLPHOSPHONIC ACID
FORMUL      FIN    C17 H22 N1 O6 P1 S1

RESIDUE   FIO     27
CONECT      N10    3 C11 HN10  H2
CONECT      C11    4 N10  C12  C15  H11
CONECT      C12    3 C11  O14  OXT
CONECT      O14    1 C12
CONECT      C15    4 C11  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  N21
CONECT      C20    4 C19  F1   H20 H20A
CONECT      N21    2 C19 HN21
CONECT      F1     1 C20
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H2     1 N10
CONECT      OXT    2 C12  HXT
CONECT      HXT    1 OXT
END   
HET    FIO             27
HETNAM     FIO N~5~-[(1E)-2-fluoroethanimidoyl]-L-ornithine
FORMUL      FIO    C7 H14 F1 N3 O2

RESIDUE   FIP     31
CONECT      C3     3 C9   C2   C3P
CONECT      C9     3 C3   C8   C4
CONECT      C8     3 C9   N1   C7
CONECT      C4     3 C9   C5   H4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C8   C2   HN1
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 C4   C6   F
CONECT      C6     3 C7   C5   H6
CONECT      F      1 C5
CONECT      C3P    4 C3   C2P H3P1 H3P2
CONECT      C2P    4 C3P  C1P H2P1 H2P2
CONECT      C1P    4 C2P  OP4 H1P1 H1P2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      OP4    2 C1P  P
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
END   
HET    FIP             31
HETNAM     FIP 5-FLUOROINDOLE PROPANOL PHOSPHATE
FORMUL      FIP    C11 H13 F1 N1 O4 P1

RESIDUE   FIR     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      O10    2 C11  C9
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 O10  C16  C12
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F17
CONECT      C15    3 C16  C14  H15
CONECT      C9     4 O10  C19  C8I  H9
CONECT      C5     3 O6I  N4   C7I
CONECT      F17    1 C14
CONECT      O20    1 C19
CONECT      N21    3 C19 H211 H212
CONECT      C19    3 C9   O20  N21
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C9   C7I H8I1 H8I2
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
END   
HET    FIR             30
HETSYN     FIR FIDARESTAT(STEREOISOMER)
HETNAM     FIR (2R,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIR ZOLIDINE]-2',5'-DIONE
FORMUL      FIR    C12 H10 F1 N3 O4

RESIDUE   FIS     30
CONECT      O3I    1 C2I
CONECT      O6I    1 C5
CONECT      N1I    3 C2I  C7I  H1I
CONECT      C2I    3 O3I  N1I  N4
CONECT      N4     3 C2I  C5   HN4
CONECT      F17    1 C14
CONECT      C16    3 C11  C15  H16
CONECT      C11    3 C16  C12  O10
CONECT      C12    3 C11  C13  C7I
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 F17  C13  C15
CONECT      C15    3 C16  C14  H15
CONECT      O10    2 C11  C9
CONECT      C5     3 O6I  N4   C7I
CONECT      N21    3 C19 H211 H212
CONECT      O20    1 C19
CONECT      C19    3 N21  O20  C9
CONECT      C7I    4 N1I  C12  C5   C8I
CONECT      C8I    4 C7I  C9  H8I1 H8I2
CONECT      C9     4 O10  C19  C8I  H9
CONECT      H1I    1 N1I
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H8I1    1 C8I
CONECT     H8I2    1 C8I
CONECT      H9     1 C9
END   
HET    FIS             30
HETSYN     FIS FIDARESTAT(STEREOISOMER)
HETNAM     FIS (2S,4R)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDA
HETNAM   2 FIS ZOLIDINE]-2',5'-DIONE
FORMUL      FIS    C12 H10 F1 N3 O4

RESIDUE   FIT     63
CONECT      N1     3 C4   C3   HN1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C19  C20  HN2
CONECT      C4     4 N1   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O1     1 C3
CONECT      O2     1 C19
CONECT      C1     3 C2   C9   H1
CONECT      C3     3 N1   C2   O1
CONECT      C7     4 C6   C8   C13  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C4   C1   C8   C18
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C16  C17
CONECT      C13    4 C7   C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C12  C15  C19  H16
CONECT      C17    4 C12  H17 H17A H17B
CONECT      C18    4 C9   H18 H18A H18B
CONECT      C19    3 N2   O2   C16
CONECT      C20    4 N2   C21  C22  C23
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C20  H23 H23A H23B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    FIT             63
HETSYN     FIT FINASTERIDE
HETNAM     FIT (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-tert-butyl-4a,6a-dimeth
HETNAM   2 FIT yl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradeca
HETNAM   3 FIT hydro-1H-indeno[5,4-f]quinoline-7-carboxamide
FORMUL      FIT    C23 H36 N2 O2

RESIDUE   FIV     21
CONECT      O2     1 C11
CONECT      C11    3 O2   O1   C7
CONECT      O1     2 C11  H1
CONECT      C7     3 C11  C8   C5
CONECT      C8     3 C7   C3   H2
CONECT      C3     3 C8   C1   H3
CONECT      C5     3 C7   C2   H4
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C2   C10  H5
CONECT      C10    3 C6   C9   H6
CONECT      C9     3 C10  C4   H7
CONECT      C4     3 C9   C1   H8
CONECT      C1     3 C3   C2   C4
CONECT      H1     1 O1
CONECT      H2     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C10
CONECT      H7     1 C9
CONECT      H8     1 C4
END   
HET    FIV             21
HETSYN     FIV 2-naphthoic acid
HETNAM     FIV naphthalene-2-carboxylic acid
FORMUL      FIV    C11 H8 O2

RESIDUE   FIX     21
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   O6   H6
CONECT      O6     1 C6
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    FIX             21
HETSYN     FIX D-Fructuronate
HETNAM     FIX D-fructuronic acid
FORMUL      FIX    C6 H8 O7

RESIDUE   FJ1     27
CONECT      C01    4 C02  C04  H1   H2
CONECT      C02    4 C01  C03  C10  C11
CONECT      C03    4 C02  C06  H3   H4
CONECT      C04    3 C01  C05  O12
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C03  C05  N07
CONECT      N07    3 C06  N08  H5
CONECT      N08    2 N07  C09
CONECT      C09    3 C05  N08  C13
CONECT      C10    4 C02  H6   H7   H8
CONECT      C11    4 C02  H9   H10  H11
CONECT      O12    1 C04
CONECT      C13    4 C09  F14  F15  F16
CONECT      F14    1 C13
CONECT      F15    1 C13
CONECT      F16    1 C13
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 N07
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
END   
HET    FJ1             27
HETNAM     FJ1 6,6-dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-
HETNAM   2 FJ1 indazol-4-one
FORMUL      FJ1    C10 H11 F3 N2 O1

RESIDUE   FJA     59
CONECT      CAA    4 CAB  CAH  CAQ  HAA
CONECT      CAB    4 CAA  CAC  CAI  HAB
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  CAL  CAO
CONECT      CAF    3 CAE  CAG  CAN
CONECT      CAG    4 CAF  CAH  OAS  HAG
CONECT      CAH    4 CAA  CAG  OAR  HAH
CONECT      CAI    4 CAB  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAC  CAJ  CAP  HAK
CONECT      CAL    4 CAE  CAM  OAX  HAL
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAF  CAM  CAU
CONECT      CAO    4 CAE  HAO HAOA HAOB
CONECT      CAP    4 CAK  OAT  HAP HAPA
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      OAR    2 CAH HOAR
CONECT      OAS    2 CAG HOAS
CONECT      OAT    2 CAP  CAY
CONECT      CAU    4 CAN  CAV  CAW  H24
CONECT      CAV    4 CAU  HAV HAVA HAVB
CONECT      CAW    4 CAU  HAW HAWA  H30
CONECT      OAX    2 CAL HOAX
CONECT      CAY    4 OAT  HAY HAYA HAYB
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT      H24    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      H30    1 CAW
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
END   
HET    FJA             59
HETSYN     FJA (1S,4R,5R,6R,6aS,9S,9aE,10aR)-9-(methoxymethyl)-6,10a-d
HETSYN   2 FJA imethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydr
HETSYN   3 FJA odicyclopenta[a,d][8]annulene-1,4,5-triol
HETNAM     FJA Fusicoccin J aglycone
FORMUL      FJA    C21 H34 O4

RESIDUE   FJD     59
CONECT      CL1    1 C25
CONECT      C25    3 CL1  C24  S1
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C20  H22
CONECT      S1     2 C25  C20
CONECT      C20    3 C22  S1   C17
CONECT      C17    3 C20  O16  C10
CONECT      O16    2 C17  C4
CONECT      C10    3 C17  N9   H10
CONECT      N9     2 C10  C4
CONECT      C4     3 O16  N9   C1
CONECT      C1     4 C4   N3   C2   H1
CONECT      N3     3 C1   C7   C8
CONECT      C7     4 N3   C14  C5   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 N3   C15  H82  H81
CONECT      C5     4 C7   C2   C11  H5
CONECT      C2     4 C1   C5   C6   H2
CONECT      C6     3 C2   O13  N12
CONECT      O13    1 C6
CONECT      C11    3 C5   O18  N12
CONECT      O18    1 C11
CONECT      N12    3 C6   C11  C19
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    FJD             59
HETNAM     FJD 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3
HETNAM   2 FJD -OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR
HETNAM   3 FJD ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
FORMUL      FJD    C22 H28 Cl1 N4 O3 S1 1+

RESIDUE   FJP     47
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      CAC    4 CAR  HAC HACA HACB
CONECT      CAD    4 CAS  HAD HADA HADB
CONECT      OAE    1 PAT
CONECT      OAF    2 PAT HOAF
CONECT      OAG    2 PAT HOAG
CONECT      CAH    3 CAK  CAQ  HAH
CONECT      CAI    3 CAL  CAR  HAI
CONECT      CAJ    3 CAM  CAS  HAJ
CONECT      CAK    4 CAH  CAN  HAK HAKA
CONECT      CAL    4 CAI  CAO  HAL HALA
CONECT      CAM    4 CAJ  OAP  HAM HAMA
CONECT      CAN    4 CAK  CAR  HAN HANA
CONECT      CAO    4 CAL  CAS  HAO HAOA
CONECT      OAP    2 CAM  PAT
CONECT      CAQ    3 CAA  CAB  CAH
CONECT      CAR    3 CAC  CAI  CAN
CONECT      CAS    3 CAD  CAJ  CAO
CONECT      PAT    4 OAE  OAF  OAG  OAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
xxCONECT     HOAF    1 OAF
xxCONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    FJP             47
HETNAM     FJP (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydr
HETNAM   2 FJP ogen phosphate
FORMUL      FJP    C15 H27 O4 P1

RESIDUE   FJY     64
CONECT      C26    4 C27  N4   H1   H2
CONECT      C27    4 C26  O1   H3   H4
CONECT      O1     2 C27  C28
CONECT      C28    4 O1   C29  H5   H6
CONECT      C29    4 C28  N4   H7   H8
CONECT      N4     3 C26  C29  C22
CONECT      C22    3 N4   C23  C21
CONECT      C23    3 C22  C19  H9
CONECT      C19    3 C23  C18  N2
CONECT      C21    3 C22  C20  H10
CONECT      C20    3 C21  C18  H11
CONECT      C18    3 C19  C20  C17
CONECT      C17    4 C18  C24  C25  C16
CONECT      C24    4 C17  H12  H13  H14
CONECT      C25    4 C17  H15  H16  H17
CONECT      C16    4 C17  N2   H18  H19
CONECT      N2     3 C19  C16  C7
CONECT      C7     3 N2   C8   C1
CONECT      C8     3 C7   C11  C9
CONECT      C11    4 C8   H20  H21  H22
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H23
CONECT      C5     3 C6   C4   H24
CONECT      C4     3 C5   F1   C3
CONECT      F1     1 C4
CONECT      C3     3 C4   C2   H25
CONECT      C2     3 C1   C3   N1
CONECT      N1     2 C2   C9
CONECT      C9     3 C8   N1   C10
CONECT      C10    3 C9   C12  C15
CONECT      C12    3 C10  C13  H26
CONECT      C13    3 C12  C14  H27
CONECT      C14    3 C13  N3   H28
CONECT      N3     2 C14  C15
CONECT      C15    3 C10  N3   H29
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C27
CONECT      H4     1 C27
CONECT      H5     1 C28
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C23
CONECT      H10    1 C21
CONECT      H11    1 C20
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C6
CONECT      H24    1 C5
CONECT      H25    1 C3
CONECT      H26    1 C12
CONECT      H27    1 C13
CONECT      H28    1 C14
CONECT      H29    1 C15
END   
HET    FJY             64
HETNAM     FJY 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol
HETNAM   2 FJY -1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
FORMUL      FJY    C29 H29 F1 N4 O1

RESIDUE   FJZ     44
CONECT      C1     3 N1   C3   H1
CONECT      N1     2 C1   C2
CONECT      S1     1 C9
CONECT      C2     3 N1   N2   H2
CONECT      N2     3 C2   C3   HN2
CONECT      C3     3 C1   N2   C4
CONECT      N3     3 C7   C8   C9
CONECT      C4     4 C3   C5   C6   H4
CONECT      N4     3 C9   C10  HN4
CONECT      C5     4 C4   C7   H5   H5A
CONECT      C6     4 C4   C8   H6   H6A
CONECT      C7     4 N3   C5   H7   H7A
CONECT      C8     4 N3   C6   H8   H8A
CONECT      C9     3 S1   N3   N4
CONECT      C10    4 N4   C11  C12  H10
CONECT      C11    4 C10  C13  H11 H11A
CONECT      C12    4 C10  C14  H12 H12A
CONECT      C13    4 C11  C15  H13 H13A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C13  C14  H15 H15A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    FJZ             44
HETNAM     FJZ N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothio
HETNAM   2 FJZ amide
FORMUL      FJZ    C15 H24 N4 S1

RESIDUE   FK5    126
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      C8     3 C9   N7   O3
CONECT      C9     3 C8   C10  O4
CONECT      C10    4 C9   C11  O5   O6
CONECT      C11    4 C10  C12  C35  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  O7   H13
CONECT      C14    4 C13  C15  O5   H14
CONECT      C15    4 C14  C16  O8   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C36  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C37
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  C38  H21
CONECT      C22    3 C21  C23  O9
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  O10  H24
CONECT      C25    4 C24  C26  C41  H25
CONECT      C26    4 C25  C27  O1   H26
CONECT      C27    3 C26  C28  C42
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  O11  H31
CONECT      C32    4 C31  C33  O12  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 C11 H351 H352 H353
CONECT      C36    4 C17 H361 H362 H363
CONECT      C37    4 C19 H371 H372 H373
CONECT      C38    4 C21  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39 H401 H402
CONECT      C41    4 C25 H411 H412 H413
CONECT      C42    4 C27 H421 H422 H423
CONECT      C43    4 O7  H431 H432 H433
CONECT      C44    4 O8  H441 H442 H443
CONECT      C45    4 O11 H451 H452 H453
CONECT      N7     3 C2   C6   C8
CONECT      O1     2 C1   C26
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      O7     2 C13  C43
CONECT      O8     2 C15  C44
CONECT      O9     1 C22
CONECT      O10    2 C24 HO10
CONECT      O11    2 C31  C45
CONECT      O12    2 C32 HO12
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HO6    1 O6
CONECT     HO10    1 O10
CONECT     HO12    1 O12
END   
HET    FK5            126
HETSYN     FK5 K506
HETNAM     FK5 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
FORMUL      FK5    C44 H69 N1 O12

RESIDUE   FK9     43
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H61C H62C
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   S1  H91C H92C
CONECT      C13    4 C14  S1  H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      S1     2 C9   C13
CONECT      H6     1 O6
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    FK9             43
HETNAM     FK9 PROPYL THIOPROPYL ALPHA-D-MANNOPYRANOSIDE
FORMUL      FK9    C12 H24 O6 S1

RESIDUE   FKA    143
CONECT      O1     2 C1   C25
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C34  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O7   H12
CONECT      C13    4 C12  O5   C14  H13
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C34    4 C10 H341 H342 H343
CONECT      O7     2 C12  C42
CONECT      C42    4 O7  H421 H422 H423
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  C43
CONECT      C43    4 O8  H431 H432 H433
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C35  C17  H16
CONECT      C35    4 C16 H351 H352 H353
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18 H361 H362 H363
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C37  C21  H20
CONECT      C37    4 C20  C51 H371 H372
CONECT      C21    3 C20  O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O10  C24  H23
CONECT      O10    2 C23  HO0
CONECT      C24    4 C23  C40  C25  H24
CONECT      C40    4 C24 H401 H402 H403
CONECT      C25    4 O1   C24  C26  H25
CONECT      C26    3 C25  C41  C27
CONECT      C41    4 C26 H411 H412 H413
CONECT      C27    3 C26  C28  H27
CONECT      C28    4 C27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  O11  H30
CONECT      C31    4 C30  C32  O12  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32 H331 H332
CONECT      O11    2 C30  C44
CONECT      C44    4 O11 H441 H442 H443
CONECT      O12    2 C31  HO2
CONECT      C51    4 C37  O17 H511 H512
CONECT      O17    2 C51  C50
CONECT      C50    3 O17  O23  N2
CONECT      O23    1 C50
CONECT      N2     3 C50  C49  HN2
CONECT      C49    4 N2   C47 H491 H492
CONECT      C47    3 C49  C46  C48
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C39  H45
CONECT      C39    3 C45  C38  H39
CONECT      C38    3 C39  C48  H38
CONECT      C48    3 C47  C38  H48
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H14    1 C14
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      HO0    1 O10
CONECT      H24    1 C24
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H25    1 C25
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HO2    1 O12
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      HN2    1 N2
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H48    1 C48
END   
HET    FKA            143
HETNAM     FKA BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ES
HETNAM   2 FKA TER
FORMUL      FKA    C51 H76 N2 O14

RESIDUE   FKD     34
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1A  O1B
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT     HO1B    1 O1B
END   
HET    FKD             34
HETNAM     FKD 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyran
HETNAM   2 FKD osonic acid
FORMUL      FKD    C9 H15 F1 O9

RESIDUE   FKI     18
CONECT      N      3 CA   H2   H1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   F1   F2   HG
CONECT      F1     1 CG
CONECT      F2     1 CG
CONECT      CD     3 C    OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG     1 CG
CONECT      HE1    1 OE1
END   
HET    FKI             18
HETNAM     FKI 5,5-DI-FLUORO-2-KETO-3-AMINOPENTANOIC ACID
FORMUL      FKI    C5 H7 F2 N1 O3

RESIDUE   FKL     59
CONECT      N1     2 C4   C2
CONECT      N3     2 C6   C2
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N3   C5   N7
CONECT      C8     3 C9   O13  N7
CONECT      C10    3 C5   C9   H10
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 O22  N23  C16
CONECT      C24    4 C26  N23  C25  H24
CONECT      C26    4 C24  C25  H26 H26A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  C14
CONECT      C14    3 C15  C19  C9
CONECT      C9     3 C8   C10  C14
CONECT      O13    1 C8
CONECT      N7     3 C6   C8   C12
CONECT      C12    4 N7   H12 H12A H12B
CONECT      C2     3 N1   N3   N11
CONECT      N11    3 C2   C27 HN11
CONECT      C27    4 C28  N11  C32  H27
CONECT      C32    4 C27  C31  H32 H32A
CONECT      C31    4 C32  O30  H31 H31A
CONECT      O30    2 C31  C29
CONECT      C29    4 C28  O30  H29 H29A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HN11    1 N11
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    FKL             59
HETNAM     FKL N-cyclopropyl-4-methyl-3-[8-methyl-7-oxo-2-(tetrahydro-
HETNAM   2 FKL 2H-pyran-4-ylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6
HETNAM   3 FKL -yl]benzamide
FORMUL      FKL    C24 H27 N5 O3

RESIDUE   FKN     40
CONECT      C5     3 C6   C9   C1
CONECT      C6     3 C5   N7   N4
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C16  C14  H15
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  S26  C23
CONECT      C28    4 S26  H28 H28A H28B
CONECT      O29    1 S26
CONECT      S26    4 C22  C28  O29  O27
CONECT      O27    1 S26
CONECT      C19    3 C20 CL24  C18
CONECT     CL24    1 C19
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C9
CONECT      C9     3 C5   C18  N8
CONECT      C1     3 C5   N2   H1
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8   HN7
CONECT      N4     2 C6   C3
CONECT      C3     3 N4   N2   O10
CONECT      N2     2 C1   C3
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C16  C12
CONECT      C16    3 C15  C11  F25
CONECT      F25    1 C16
CONECT      C14    3 C13  C15  F17
CONECT      F17    1 C14
CONECT      C12    3 C13  C11  H12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT      H12    1 C12
END   
HET    FKN             40
HETNAM     FKN 3-[2-chloro-5-(methylsulfonyl)phenyl]-6-(2,4-difluoroph
HETNAM   2 FKN enoxy)-1H-pyrazolo[3,4-d]pyrimidine
FORMUL      FKN    C18 H11 Cl1 F2 N4 O3 S1

RESIDUE   FKO     36
CONECT      FAA    1 CAQ
CONECT      CAQ    3 FAA  CAG  CAT
CONECT      CAG    3 CAQ  CAC  HAG
CONECT      CAC    3 CAG  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAT    3 CAQ  CAI  OAP
CONECT      OAP    2 CAT  CAS
CONECT      CAS    3 OAP  CAM  CAK
CONECT      CAM    3 CAS  CAW  HAM
CONECT      CAK    3 CAS  CAL  HAK
CONECT      CAL    3 CAK  CAX  HAL
CONECT      CAX    3 CAL  CAW  CAV
CONECT      CAW    3 CAM  CAX  NAO
CONECT      NAO    2 CAW  NAN
CONECT      NAN    3 NAO  CAV HNAN
CONECT      CAV    3 CAX  NAN  CAU
CONECT      CAU    3 CAV  CAR  CAJ
CONECT      CAR    3 CAU  CLB  CAH
CONECT      CLB    1 CAR
CONECT      CAJ    3 CAU  CAF  HAJ
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAH  HAD
CONECT      CAH    3 CAR  CAD  HAH
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
END   
HET    FKO             36
HETNAM     FKO 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole
FORMUL      FKO    C19 H12 Cl1 F1 N2 O1

RESIDUE   FKP     89
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      N1     3 C25  C26  C29
CONECT      C26    4 N1   C27 H261 H262
CONECT      C27    4 C26  N2  H271 H272
CONECT      N2     3 C27  C28  C30
CONECT      C28    4 N2   C29 H281 H282
CONECT      C29    4 N1   C28 H291 H292
CONECT      C30    4 N2  H301 H302 H303
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    FKP             89
HETNAM     FKP METHYLPIPERAZINOFORSKOLIN
FORMUL      FKP    C30 H50 N2 O7

RESIDUE   FL1     64
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C29  H71  H72
CONECT      C29    4 C7   N2  H291 H292
CONECT      N2     3 C29  C8   HN2
CONECT      C8     3 N2   S2   N3
CONECT      S2     1 C8
CONECT      N3     3 C8   C9   HN3
CONECT      C9     3 N3   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C13  O3   O4
CONECT      O3     1 C15
CONECT      O4     2 C15  HO4
CONECT      C16    3 C12  C25  C27
CONECT      C17    3 C18  C27  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O6
CONECT      C20    3 C19  C28  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  O7
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C16  C24  C26
CONECT      C26    3 C21  C25  O5
CONECT      C27    3 C16  C17  C28
CONECT      C28    3 C20  C27  O5
CONECT      O5     2 C26  C28
CONECT      O6     1 C19
CONECT      O7     2 C22  HO7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO7    1 O7
END   
HET    FL1             64
HETSYN     FL1 (4-SULFAMOYLPHENYLETHYLTHIOUREIDO)FLUORESCEIN
HETNAM     FL1 5-{[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONOTHI
HETNAM   2 FL1 OYL]AMINO}-2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)BENZOIC A
HETNAM   3 FL1 CID
FORMUL      FL1    C29 H23 N3 O7 S2

RESIDUE   FL2     34
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  C16
CONECT      F      1 C11
CONECT      C16    4 O1  H161 H162 H163
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    FL2             34
HETNAM     FL2 FLURBIPROFEN METHYL ESTER
FORMUL      FL2    C16 H15 F1 O2

RESIDUE   FL4     37
CONECT      C4     3 C5   C3   F8
CONECT      C14    3 C13  N15  N18
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C10    3 O9   N11  N15
CONECT      C12    3 C13  N11  H12
CONECT      C13    3 C14  C12  C16
CONECT      C3     3 C4   C2   H3
CONECT      F8     1 C4
CONECT      C2     3 C3   F7   C1
CONECT      F7     1 C2
CONECT      C1     3 C6   C2   O9
CONECT      O9     2 C10  C1
CONECT      N11    2 C10  C12
CONECT      N15    2 C14  C10
CONECT      N18    3 C14  N17 HN18
CONECT      N17    2 N18  C16
CONECT      C16    3 C13  N17  C19
CONECT      C19    3 C16  C24  C20
CONECT      C24    3 C19  CL1  C23
CONECT      CL1    4 C24  HL1 HL1A HL1B
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT     HN18    1 N18
CONECT      HL1    1 CL1
CONECT     HL1A    1 CL1
CONECT     HL1B    1 CL1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    FL4             37
HETNAM     FL4 6-(2,4-difluorophenoxy)-3-(2-methylphenyl)-1H-pyrazolo[
HETNAM   2 FL4 3,4-d]pyrimidine
FORMUL      FL4    C18 H12 F2 N4 O1

RESIDUE   FL7     50
CONECT      C      3 O    CA   NAO
CONECT      N      2 CA   C13
CONECT      O      1 C
CONECT      CL     1 CAY
CONECT      CA     4 C    N    HA   HAA
CONECT      C13    3 N    CAE  CAV
CONECT      FAA    1 CAD
CONECT      CAC    3 CAD  CAJ  HAC
CONECT      CAD    3 FAA  CAC  CAE
CONECT      CAE    3 C13  CAD  CAL
CONECT      CAJ    3 CAC  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAE  CAK  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  NAO  CAV
CONECT      NAO    3 C    CAN  CAP
CONECT      CAP    4 NAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS  CAW
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      CAU    3 CAM  CAY  HAU
CONECT      CAV    3 C13  CAN  CAZ
CONECT      CAW    4 NAR  CAX  HAW HAWA
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      CAY    3 CL   CAU  CAZ
CONECT      CAZ    3 CAV  CAY  HAZ
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAC    1 CAC
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    FL7             50
HETNAM     FL7 Flurazepam
FORMUL      FL7    C21 H23 Cl1 F1 N3 O1

RESIDUE   FL8     32
CONECT      BR3    1 C3'
CONECT      BR5    1 C5'
CONECT      O1     2 C2   C8A
CONECT      C2     3 O1   C3   C1'
CONECT      C3     3 C2   C4   C3B
CONECT      C4     3 C3   C4A  O4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H51
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C8A  H81
CONECT      C8A    3 O1   C4A  C8
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 BR3  C2'  C4'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 BR5  C4'  C6'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      O4'    2 C4' H4'O
CONECT      C3B    4 C3  H3'1 H3'2 H3'3
CONECT      O4     1 C4
CONECT      O6     2 C6  HO61
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H2'1    1 C2'
CONECT     H6'1    1 C6'
CONECT     H4'O    1 O4'
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H3'3    1 C3B
CONECT     HO61    1 O6
END   
HET    FL8             32
HETNAM     FL8 6,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONE
FORMUL      FL8    C16 H10 Br2 O4

RESIDUE   FL9     31
CONECT      C2     3 C3   C21  O1
CONECT      C3     3 C2   C3A  O3
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C3A  C7   O1
CONECT      C21    3 C2   C1'  H21
CONECT      C1'    3 C21  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4'  BR1
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  BR2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      BR1    1 C3'
CONECT      BR2    1 C5'
CONECT      O1     2 C2   C7A
CONECT      O3     1 C3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4' HO4'
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H21    1 C21
CONECT      H6'    1 C6'
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    FL9             31
HETNAM     FL9 3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE
FORMUL      FL9    C15 H8 Br2 O6

RESIDUE   FLA     13
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   F1   F2   F3
CONECT      OXT    2 C    HXT
CONECT      F1     1 CB
CONECT      F2     1 CB
CONECT      F3     1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    FLA             13
HETNAM     FLA TRIFLUOROALANINE
FORMUL      FLA    C3 H4 F3 N1 O2

RESIDUE   FLB     32
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   O1   H4   H5
CONECT      C3     4 C4   O1   H6   H7
CONECT      C6     3 C5   C7   H8
CONECT      C5     3 C6   C10  O2
CONECT      C7     3 C6   C8   C11
CONECT      C4     4 C3   O2   H9   H10
CONECT      C10    3 C5   C9   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C10  C8   C12
CONECT      O1     2 C2   C3
CONECT      O2     2 C5   C4
CONECT      F6     1 C12
CONECT      C12    4 C9   F6   F4   F5
CONECT      F4     1 C12
CONECT      F5     1 C12
CONECT      C11    4 C7   F3   F2   F1
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C6
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C10
CONECT      H12    1 C8
END   
HET    FLB             32
HETNAM     FLB 1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
FORMUL      FLB    C12 H12 F6 O2

RESIDUE   FLC     18
CONECT      CAC    3 CA   OA1  OA2
CONECT      CA     4 CAC  CB   HA1  HA2
CONECT      CB     4 CA   CBC  CG   OHB
CONECT      CBC    3 CB   OB1  OB2
CONECT      CG     4 CB   CGC  HG1  HG2
CONECT      CGC    3 CG   OG1  OG2
CONECT      OA1    1 CAC
CONECT      OA2    1 CAC
CONECT      OB1    1 CBC
CONECT      OB2    1 CBC
CONECT      OG1    1 CGC
CONECT      OG2    1 CGC
CONECT      OHB    2 CB   HOB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOB    1 OHB
END   
HET    FLC             18
HETNAM     FLC CITRATE ANION
FORMUL      FLC    C6 H5 O7 3-

RESIDUE   FLD     98
CONECT      C1     3 N2   C17  H1
CONECT      N2     3 C1   C3   C19
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      N7     3 C13  C14  HN7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C11
CONECT      O10    2 C10  C18
CONECT      C11    3 C10  C15  H11
CONECT      C12    3 C4   C5   C17
CONECT      C13    3 C6   N7   C16
CONECT      C14    3 N7   C8   C15
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C1   C12  C16
CONECT      C18    4 O10 H181 H182 H183
CONECT      C19    4 N2   C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    4 C20  C22 HN21 HN22
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  COX H241 H242
CONECT      C1X    3 N2X  CHX  H1X
CONECT      N2X    3 C1X  C3X  CJX
CONECT      C3X    3 N2X  C4X  H3X
CONECT      C4X    3 C3X  CCX  H4X
CONECT      C5X    3 C6X  CCX  H5X
CONECT      C6X    3 C5X  CDX  H6X
CONECT      N7X    3 CDX  CEX HN7X
CONECT      C8X    3 C9X  CEX  H8X
CONECT      C9X    3 C8X  CAX  H9X
CONECT      CAX    3 C9X  OAX  CBX
CONECT      OAX    2 CAX  CIX
CONECT      CBX    3 CAX  CFX H11X
CONECT      CCX    3 C4X  C5X  CHX
CONECT      CDX    3 C6X  N7X  CGX
CONECT      CEX    3 N7X  C8X  CFX
CONECT      CFX    3 CBX  CEX  CGX
CONECT      CGX    3 CDX  CFX  CHX
CONECT      CHX    3 C1X  CCX  CGX
CONECT      CIX    4 OAX HX81 HX82 HX83
CONECT      CJX    4 N2X  CKX HX91 HX92
CONECT      CKX    4 CJX  NLX HX01 HX02
CONECT      NLX    4 CKX  CMX HN1X HN2X
CONECT      CMX    4 NLX  CNX HX21 HX22
CONECT      CNX    4 CMX  COX HX31 HX32
CONECT      COX    4 C24  CNX HX41 HX42
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H1X    1 C1X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     HN7X    1 N7X
CONECT      H8X    1 C8X
CONECT      H9X    1 C9X
CONECT     H11X    1 CBX
CONECT     HX81    1 CIX
CONECT     HX82    1 CIX
CONECT     HX83    1 CIX
CONECT     HX91    1 CJX
CONECT     HX92    1 CJX
CONECT     HX01    1 CKX
CONECT     HX02    1 CKX
CONECT     HN1X    1 NLX
CONECT     HN2X    1 NLX
CONECT     HX21    1 CMX
CONECT     HX22    1 CMX
CONECT     HX31    1 CNX
CONECT     HX32    1 CNX
CONECT     HX41    1 COX
CONECT     HX42    1 COX
END   
HET    FLD             98
HETSYN     FLD FLEXI-DI
HETNAM     FLD BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-
HETNAM   2 FLD DIAMINE
FORMUL      FLD    C42 H48 N6 O2 4+

RESIDUE   FLE     31
CONECT      N      3 CA   C2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      C2     3 N    O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   O8   C5
CONECT      O8     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O8   C6   H7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FLE             31
HETNAM     FLE FUROYL-LEUCINE
FORMUL      FLE    C11 H15 N1 O4

RESIDUE   FLF     30
CONECT      C1     3 C2   C6   C7
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O2     2 C7   HO2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N
CONECT      C7     3 C1   O1   O2
CONECT      N      3 C6   C1'  HN1
CONECT      C1'    3 N    C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C7'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C3'  F1   F2   F3
CONECT      F1     1 C7'
CONECT      F2     1 C7'
CONECT      F3     1 C7'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    FLF             30
HETSYN     FLF FLUFENAMIC ACID
HETNAM     FLF 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID
FORMUL      FLF    C14 H10 F3 N1 O2

RESIDUE   FLG     49
CONECT      S1     1 C21
CONECT      C21    3 S1   N1   N2
CONECT      N1     3 C21  C17  HN2
CONECT      C17    3 N1   C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O4   O5
CONECT      O4     2 C20  H4
CONECT      O5     1 C20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C4   C8
CONECT      C4     3 C9   O2   C5
CONECT      O2     2 C4   C3
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   O3
CONECT      O3     1 C6
CONECT      C11    3 C10  C3   C12
CONECT      C3     3 O2   C11  C2
CONECT      C2     3 C3   C1   H2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C1   H13
CONECT      C1     3 C2   C13  O1
CONECT      O1     2 C1   HO1
CONECT      N2     3 C21  C22  HN1
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      H18    1 C18
CONECT      H4     1 O4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN1    1 N2
CONECT      HO1    1 O1
CONECT      HN2    1 N1
END   
HET    FLG             49
HETNAM     FLG FLUORESCEINYLTHIOUREIDO
FORMUL      FLG    C23 H18 N2 O5 S1

RESIDUE   FLH      4
CONECT      C1     3 O1   H11  H12
CONECT      O1     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    FLH              4
HETSYN     FLH METHANAL, OXOMETHANE, OXYMETHYLENE, METHYLENE OXIDE, FO
HETSYN   2 FLH RMIC ALDEHYDE, METHYL ALDEHYDE
HETNAM     FLH FORMALDEHYDE
FORMUL      FLH    C1 H2 O1

RESIDUE   FLI    102
CONECT      C1     3 O1   C2   O30
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1P  H2
CONECT      C3     4 C2   C4   OA3  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   OA5  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   OA7  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  OA9  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  OB1  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  OB3  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  OB5  H15
CONECT      C16    3 C15  C17  C29
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C1P    4 C2   C2P  H1P H1PA
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  O30  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C16  H29 H29A H29B
CONECT      C2P    4 C1P  C3P  H2P H2PA
CONECT      O30    2 C1   C27
CONECT      C3P    4 C2P  C4P  H3P H3PA
CONECT      C4P    4 C3P  C5P  H4P H4PA
CONECT      C5P    4 C4P  C6P  H5P H5PA
CONECT      C6P    4 C5P  H6P H6PA H6PB
CONECT      OA3    2 C3  HOA3
CONECT      OA5    2 C5  HOA5
CONECT      OA7    2 C7  HOA7
CONECT      OA9    2 C9  HOA9
CONECT      OB1    2 C11 HOB1
CONECT      OB3    2 C13 HOB3
CONECT      OB5    2 C15 HOB5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4P    1 C4P
CONECT     H4PA    1 C4P
CONECT      H5P    1 C5P
CONECT     H5PA    1 C5P
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT     H6PB    1 C6P
CONECT     HOA3    1 OA3
CONECT     HOA5    1 OA5
CONECT     HOA7    1 OA7
CONECT     HOA9    1 OA9
CONECT     HOB1    1 OB1
CONECT     HOB3    1 OB3
CONECT     HOB5    1 OB5
END   
HET    FLI            102
HETSYN     FLI Filipin I
HETNAM     FLI (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3
HETNAM   2 FLI -hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxa
HETNAM   3 FLI cyclooctacosa-17,19,21,23,25-pentaen-2-one
FORMUL      FLI    C35 H58 O9

RESIDUE   FLL     60
CONECT      F2     1 C38
CONECT      C38    3 F2   C39  C37
CONECT      C39    3 C38  N23  H39
CONECT      N23    3 C39 RU20  C40
CONECT      N21    3RU20  C24  C25
CONECT      N16    3RU20  C11  C8
CONECT      C11    3 N16  C12  H11
CONECT      C12    3 C11  C10  H12
CONECT      C10    3 C12  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 N16  C9   C7
CONECT      C7     4 C8   N15  H7   H7A
CONECT      C13    2RU20  O14
CONECT      O14    1 C13
CONECT      N15    3RU20  C7   C18
CONECT      C18    3 N15  C19  C5
CONECT      C19    3 C18  C3   H19
CONECT      C3     3 C19  C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C5   H6
CONECT      C5     3 C18  C6   H5
CONECT     CL17    1RU20
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C40  C35
CONECT      C40    3 N23  C36  C24
CONECT      C35    3 C36  C34  C32
CONECT      C34    3 C35  N22  O42
CONECT      N22    3 C34  C33 HN22
CONECT      O42    1 C34
CONECT      C32    3 C35  C33  C31
CONECT      C33    3 N22  C32  O41
CONECT      O41    1 C33
CONECT      C31    3 C32  C24  C30
CONECT      C24    3 N21  C40  C31
CONECT      C30    3 C31  C25  C29
CONECT      C25    3 N21  C30  C26
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  O1   C27
CONECT      O1     2 C28  HO1
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H39    1 C39
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H37    1 C37
CONECT     HN22    1 N22
CONECT      H29    1 C29
CONECT      HO1    1 O1
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    FLL             60
HETNAM     FLL OCTAHEDRAL RU-PYRIDOCARBAZOLE
FORMUL      FLL    C30 H18 Cl1 F1 N5 O4 Ru1

RESIDUE   FLM     17
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   F8
CONECT      C4     4 C1  HC41 HC42 HC43
CONECT      C5     3 C2   C9   HC5
CONECT      N6     3 C2  HN61 HN62
CONECT      C7     3 C3   C9   HC7
CONECT      F8     1 C3
CONECT      C9     3 C5   C7   HC9
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC5    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
END   
HET    FLM             17
HETNAM     FLM 3-FLUORO-2-METHYL-ANILINE
FORMUL      FLM    C7 H8 F1 N1

RESIDUE   FLN     27
CONECT      O1     2 C8A  C2
CONECT      C8A    3 O1   C4A  C8
CONECT      C4A    3 C8A  C4   C5
CONECT      C4     3 C4A  C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 O1   C3   C1'
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4     1 C4
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C8A  C7   H8
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    FLN             27
HETSYN     FLN FLAVONE
HETNAM     FLN 2-PHENYL-4H-CHROMEN-4-ONE
FORMUL      FLN    C15 H10 O2

RESIDUE   FLO      1
END   
HET    FLO              1
HETNAM     FLO FLUORO GROUP
FORMUL      FLO    F1

RESIDUE   FLP     31
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O    O1
CONECT      O      1 C14
CONECT      O1     2 C14  HO1
CONECT      F      1 C11
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO1    1 O1
END   
HET    FLP             31
HETNAM     FLP FLURBIPROFEN
FORMUL      FLP    C15 H13 F1 O2

RESIDUE   FLQ     66
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     2 C6   HO3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    4 C9   C11  C5'  O8'
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 O4   N1   C1'
CONECT      C16    4 C17  C20 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N1  H191 H192
CONECT      O4     1 C14
CONECT      N1     3 C14  C19  HN1
CONECT      C1'    3 C14  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C9'
CONECT      C5'    3 C10  C4'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O8'    2 C10  C9'
CONECT      C9'    3 C4'  O8'  O9'
CONECT      O9'    1 C9'
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  HN2
CONECT      C22    3 N2   O5   C23
CONECT      O5     1 C22
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    FLQ             66
HETSYN     FLQ FLUORESCEIN ADDUCT
HETNAM     FLQ N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO
HETNAM   2 FLQ [2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
FORMUL      FLQ    C29 H28 N2 O7

RESIDUE   FLR     31
CONECT      C1     3 C    C2   H1
CONECT      C      3 C1   C5   H2
CONECT      C5     3 C    C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   C6
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  F
CONECT      C10    3 C11  C9   H6
CONECT      F      1 C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   C12
CONECT      C12    4 C9   C13  C14  H9
CONECT      C13    4 C12  H10  H11  H12
CONECT      C14    3 C12  O1   O
CONECT      O1     1 C14
CONECT      O      2 C14  H13
CONECT      H1     1 C1
CONECT      H2     1 C
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O
END   
HET    FLR             31
HETSYN     FLR Flurbirprofen, R-form
HETNAM     FLR (2R)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid
FORMUL      FLR    C15 H13 F1 O2

RESIDUE   FLS     47
CONECT      C1     4 C2   C3   N17  H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 C1   S4   H3   H3A
CONECT      C5     4 S4   H5   H5A  H5B
CONECT      C7     3 C8   N6   O16
CONECT      C8     3 C7   C9   O18
CONECT      O29    1 S4
CONECT      S4     4 C3   C5   O29  O28
CONECT      O28    1 S4
CONECT      N17    3 C1   C14 HN17
CONECT      C14    3 N17  N15  N13
CONECT      N15    2 C14  C10
CONECT      C10    3 N15  N6   C11
CONECT      N6     3 C7   C10  C20
CONECT      C20    4 N6   H20 H20A H20B
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 C10  C12  C9
CONECT      C9     3 C8   C11  H9
CONECT      O16    1 C7
CONECT      O18    2 C8   C19
CONECT      C19    3 O18  C25  C21
CONECT      C25    3 C19  F26  C24
CONECT      F26    1 C25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  F27  C22
CONECT      F27    1 C23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C19  C22  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    FLS             47
HETNAM     FLS 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(m
HETNAM   2 FLS ethylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-
HETNAM   3 FLS one
FORMUL      FLS    C18 H18 F2 N4 O4 S1

RESIDUE   FLT     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C1
CONECT      C1     4 OH   C2   F1   C3
CONECT      C2     3 C1   O3   O4
CONECT      F1     1 C1
CONECT      O1     2 C3  HO11
CONECT      O2     1 C3
CONECT      O3     2 C2  HO31
CONECT      O4     1 C2
CONECT      C3     3 C1   O1   O2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HO11    1 O1
CONECT     HO31    1 O3
CONECT      HXT    1 OXT
END   
HET    FLT             33
HETNAM     FLT FLUOROMALONYL TYROSINE
FORMUL      FLT    C12 H12 F1 N1 O7

RESIDUE   FLU     37
CONECT      C1     3 O1   C2   C13
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C7
CONECT      O3     1 C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  O4   O5
CONECT      O4     1 C20
CONECT      O5     2 C20  HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
END   
HET    FLU             37
HETSYN     FLU FLUORESCEIN
HETNAM     FLU 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID
FORMUL      FLU    C20 H12 O5

RESIDUE   FLV     21
CONECT      OAB    1 CAM
CONECT      CAM    3 OAB  CAN  CAJ
CONECT      CAN    3 CAM  CAH  CAO
CONECT      CAH    3 CAN  CAI  HAH
CONECT      CAI    3 CAH  OAC  CAF
CONECT      OAC    2 CAI  HAC
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAK    3 CAF  OAE  CAO
CONECT      OAE    2 CAK  HAE
CONECT      CAO    3 CAN  CAK  CAL
CONECT      CAL    3 CAO  OAA  CAG
CONECT      OAA    1 CAL
CONECT      CAG    3 CAL  CAJ  HAG
CONECT      CAJ    3 CAM  CAG  OAD
CONECT      OAD    2 CAJ  HAD
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAD    1 OAD
END   
HET    FLV             21
HETSYN     FLV 2,5,7-TRIHYDROXYNAPHTHOQUINONE
HETNAM     FLV FLAVIOLIN
FORMUL      FLV    C10 H6 O5

RESIDUE   FLW     49
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  F27  C16
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      C23    4 C19  C24  H23 H23A
CONECT      C29    4 N7   H29 H29A H29B
CONECT      F28    1 C13
CONECT      C13    3 C14  F28  C12
CONECT      F27    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  O11
CONECT      O11    2 C12  C9
CONECT      C9     3 O11  C10  C8
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C5   N1   H4
CONECT      N1     2 C4   C2
CONECT      C8     3 C9   O26  N7
CONECT      O26    1 C8
CONECT      N7     3 C29  C8   C6
CONECT      C6     3 C5   N7   N3
CONECT      N3     2 C6   C2
CONECT      C2     3 N1   N3   N18
CONECT      N18    3 C2   C19 HN18
CONECT      C19    4 C20  C23  N18  H19
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24 HO25
CONECT      O22    2 C21 HO22
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT     HO22    1 O22
END   
HET    FLW             49
HETNAM     FLW 6-(2,4-difluorophenoxy)-2-{[3-hydroxy-1-(2-hydroxyethyl
HETNAM   2 FLW )propyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLW    C19 H20 F2 N4 O4

RESIDUE   FLX     57
CONECT      N      3 C17  CA   HN
CONECT      C17    3 N    O5   C18
CONECT      O5     1 C17
CONECT      C18    3 C17  O6   C19
CONECT      O6     2 C18  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O6   C20  H21
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    C1   HN1
CONECT      C1     4 N1   C2   P1   H1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C6   C4
CONECT      C6     3 C3   C5   C7
CONECT      C5     3 C6   N2   C10
CONECT      C7     3 C6   C8   H7
CONECT      C4     3 C3   N2   H4
CONECT      N2     3 C5   C4   HN2
CONECT      C10    3 C5   C9   H10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1  HOP2
CONECT      O3     2 P1  HOP3
CONECT      HN     1 N
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
xxCONECT     HOP2    1 O2
xxCONECT     HOP3    1 O3
END   
HET    FLX             57
HETNAM     FLX N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-(R)-[1-AMINO-2(1H-I
HETNAM   2 FLX NDOL-3-YL)ETHYL]-PHOSPHONIC ACID
FORMUL      FLX    C21 H26 N3 O6 P1

RESIDUE   FLY     41
CONECT      C2     3 N1   C4   H2
CONECT      C3     3 C4   N8   N10
CONECT      N1     2 C2   C9
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O16
CONECT      C7     3 C6   O15  N8
CONECT      C9     3 N1   N10  N12
CONECT      C11    4 C13  C14  N12  H11
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C17    3 C18  C22  O16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  F24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F23
CONECT      F24    1 C20
CONECT      F23    1 C22
CONECT      O16    2 C6   C17
CONECT      O15    1 C7
CONECT      N8     3 C3   C7   C25
CONECT      C25    4 N8   H25 H25A H25B
CONECT      N10    2 C3   C9
CONECT      N12    3 C9   C11 HN12
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN12    1 N12
END   
HET    FLY             41
HETNAM     FLY 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amin
HETNAM   2 FLY o]pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLY    C17 H16 F2 N4 O2

RESIDUE   FLZ     46
CONECT      O11    2 C9   C12
CONECT      C10    3 C5   C9   H10
CONECT      C6     3 C5   N7   N3
CONECT      C5     3 C10  C6   C4
CONECT      C4     3 C5   N1   H4
CONECT      C2     3 N1   N3   N20
CONECT      C9     3 O11  C10  C8
CONECT      C12    3 O11  C15  C19
CONECT      C14    4 N7   H14 H14A H14B
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C15    3 C12  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      O13    1 C8
CONECT      C8     3 C9   O13  N7
CONECT      C19    3 C12  C18  H19
CONECT      N1     2 C4   C2
CONECT      N7     3 C6   C14  C8
CONECT      N3     2 C6   C2
CONECT      N20    3 C2   C21 HN20
CONECT      C21    4 C22  N20  C26  H21
CONECT      C26    4 C21  C25  H26 H26A
CONECT      C25    4 C26  O24  H25 H25A
CONECT      O24    2 C25  C23
CONECT      C23    4 C22  O24  H23 H23A
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    FLZ             46
HETNAM     FLZ 8-methyl-6-phenoxy-2-(tetrahydro-2H-pyran-4-ylamino)pyr
HETNAM   2 FLZ ido[2,3-d]pyrimidin-7(8H)-one
FORMUL      FLZ    C19 H20 N4 O3

RESIDUE   FM0     32
CONECT      OAA    1 CAP
CONECT      OAB    2 PAR HOAB
CONECT      OAC    2 PAS HOAC
CONECT      OAD    2 CAP HOAD
CONECT      OAE    2 CAQ HOAE
CONECT      OAF    2 PAR HOAF
CONECT      OAG    1 PAR
CONECT      OAH    1 PAS
CONECT      FAI    1 CAJ
CONECT      CAJ    4 FAI  CAQ  HAJ HAJA
CONECT      CAK    4 CAL  OAN  HAK HAKA
CONECT      CAL    4 CAK  CAQ  HAL HALA
CONECT      CAM    4 CAP  CAQ  HAM HAMA
CONECT      OAN    2 CAK  PAS
CONECT      OAO    2 PAR  PAS
CONECT      CAP    3 OAA  OAD  CAM
CONECT      CAQ    4 OAE  CAJ  CAL  CAM
CONECT      PAR    4 OAB  OAF  OAG  OAO
CONECT      PAS    4 OAC  OAH  OAN  OAO
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
xxCONECT     HOAF    1 OAF
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    FM0             32
HETSYN     FM0 6-fluoromevalonate 5-diphosphate
HETNAM     FM0 (3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phospho
HETNAM   2 FM0 nooxy)phosphoryl]oxy}pentanoic acid
FORMUL      FM0    C6 H13 F1 O10 P2

RESIDUE   FM1     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C66 HN61
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C66    4 N6  H661 H662 H663
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H663    1 C66
END   
HET    FM1             35
HETSYN     FM1 N7-METHYL-FORMYCIN A
HETNAM     FM1 2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRI
HETNAM   2 FM1 MIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM1    C11 H15 N5 O4

RESIDUE   FM2     36
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C5   N8   H7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C11    4 N1  H111 H112 H113
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    FM2             36
HETSYN     FM2 6-METHYL-FORMYCIN A
HETNAM     FM2 2-(7-AMINO-6-METHYL-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-5
HETNAM   2 FM2 -HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      FM2    C11 H16 N5 O4 1+

RESIDUE   FM4     20
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      C1     4 O    P    C2   H1
CONECT      C2     4 O    C1   C3   H2
CONECT      O2     1 P2
CONECT      P2     4 O2   O3   O4   O2P
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 P2   HO3
CONECT      O4     2 P2   HO4
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P    P2
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT     HO1P    1 O1P
END   
HET    FM4             20
HETNAM     FM4 [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic a
HETNAM   2 FM4 cid
FORMUL      FM4    C3 H8 O7 P2

RESIDUE   FM5     34
CONECT      CL2    1 C9
CONECT      C9     3 CL2  C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C8     3 C9   CL1  C7
CONECT      CL1    1 C8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C4
CONECT      C4     4 C6   PA1  C3   H4
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  HP1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    1 PA1
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2   O2   C1
CONECT      O2     2 N1  HO2C
CONECT      C1     3 N1   O1   C5
CONECT      O1     1 C1
CONECT      C5     4 C1  H51C H52C H53C
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     HO2C    1 O2
END   
HET    FM5             34
HETNAM     FM5 3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOS
HETNAM   2 FM5 PHONIC ACID
FORMUL      FM5    C11 H14 Cl2 N1 O5 P1

RESIDUE   FM6     41
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   CL2  C10
CONECT      CL2    1 C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C4
CONECT      C4     4 C6   PA1  C3   H4
CONECT      PA1    4 C4   OP1  OP3  OP2
CONECT      OP1    2 PA1  HP1
CONECT      OP3    2 PA1  HP3
CONECT      OP2    1 PA1
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2   O2   C1
CONECT      O2     2 N1   H2O
CONECT      C1     3 N1   O1   C12
CONECT      O1     1 C1
CONECT      C12    3 C1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H2O    1 O2
END   
HET    FM6             41
HETSYN     FM6 [3-[benzoyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl
HETSYN   2 FM6 ]phosphonic acid
HETNAM     FM6 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl(phenylcarbonyl
HETNAM   2 FM6 )amino]propyl]phosphonic acid
FORMUL      FM6    C16 H16 Cl2 N1 O5 P1

RESIDUE   FM7     56
CONECT      F1     1 C30
CONECT      C3     4 C2   C1  H31C H32C
CONECT      C30    4 F1   F2   F3   C20
CONECT      F2     1 C30
CONECT      F3     1 C30
CONECT      C20    3 C30  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C23  C19  N2
CONECT      N2     3 C18  C13  H2
CONECT      C13    3 N2   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  C4
CONECT      C4     3 C12  O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   O2   C2
CONECT      O2     2 N1   HA
CONECT      C2     4 C3   N1  H21C H22C
CONECT      C1     4 C3   PA1  C6   H1
CONECT      PA1    4 C1   OP3  OP2  OP1
CONECT      OP3    2 PA1  HP3
CONECT      OP2    1 PA1
CONECT      OP1    2 PA1  HP1
CONECT      C6     3 C1   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  CL2  C8
CONECT      CL2    1 C9
CONECT      C8     3 C9   CL1  C7
CONECT      CL1    1 C8
CONECT      C7     3 C6   C8   H7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H2     1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HA     1 O2
xxCONECT      HP3    1 OP3
xxCONECT      HP1    1 OP1
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
END   
HET    FM7             56
HETNAM     FM7 [(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-[[3-(triflu
HETNAM   2 FM7 oromethyl)phenyl]amino]phenyl]carbonyl-amino]propyl]pho
HETNAM   3 FM7 sphonic acid
FORMUL      FM7    C23 H20 Cl2 F3 N2 O5 P1

RESIDUE   FM8     50
CONECT      C1     3 N1   O1   C12
CONECT      N1     3 C1   C2   O2
CONECT      O1     1 C1
CONECT      CL1    1 C8
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 N3   C18  C20
CONECT      O2     2 N1   HO2
CONECT      CL2    1 C9
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 N2   C19
CONECT      C4     4 C3   C6   PA1  H4
CONECT      N4     2 C19  C20
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 CL1  C7   C9
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 N2   C13  H18 H18A
CONECT      C19    3 N3   N4   H19
CONECT      C20    3 N2   N4   H20
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    1 PA1
CONECT      OP2    2 PA1 HOP2
CONECT      OP3    2 PA1 HOP3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    FM8             50
HETNAM     FM8 [(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-tri
HETNAM   2 FM8 azol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
FORMUL      FM8    C19 H19 Cl2 N4 O5 P1

RESIDUE   FMA     94
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   C3'
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1B
CONECT      C10    3 N1   C4A  N10
CONECT      C1B    4 N10  C2B H1'1 H1'2
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B HO2'
CONECT      C3B    4 C2B  O3'  C4B  H3B
CONECT      O3'    2 C3B HO3'
CONECT      C4B    4 C3B  O4'  C5B  H4'
CONECT      O4'    2 C4B HO4'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1'    3 O1'  O2'  C2'
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2A
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C6   C2'  C4'  H3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6'  H5B  H5D
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C11 H9'1 H9'2
CONECT      C11    4 C9'  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN3    1 N3
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1B
CONECT     H1'2    1 C1B
CONECT      H2'    1 C2B
CONECT     HO2'    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4B
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     HO2A    1 O2'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    FMA             94
HETNAM     FMA 6-(3-TETRADECANOIC ACID) FLAVINE MONONUCLEOTIDE
FORMUL      FMA    C31 H47 N4 O11 P1

RESIDUE   FMB     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    FMB             31
HETNAM     FMB FORMYCIN B
FORMUL      FMB    C10 H12 N4 O5

RESIDUE   FMC     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 C4   N8   C1'
CONECT      C1'    4 C9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO5'    1 O5'
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    FMC             32
HETNAM     FMC (1S)-1-(7-amino-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-a
HETNAM   2 FMC nhydro-D-ribitol
FORMUL      FMC    C10 H13 N5 O4

RESIDUE   FMD     48
CONECT      F17    1 C1
CONECT      C1     3 F17  C2   C6
CONECT      C2     3 C1   C18  C3
CONECT      C18    2 C2   C19
CONECT      C19    2 C18  C20
CONECT      C20    4 C19  O27  C23  H20
CONECT      O27    2 C20  H27
CONECT      C23    4 C20  N28  C24  H23
CONECT      N28    3 C23 H281 H282
CONECT      C24    4 C23  O26  C25  H24
CONECT      O26    2 C24  H26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N9   C5
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 N9   O10  C7
CONECT      O10    1 C8
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C3   C8   C11
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  O21  C14
CONECT      O21    2 C13  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C12  C15  H16
CONECT      H20    1 C20
CONECT      H27    1 O27
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H24    1 C24
CONECT      H26    1 O26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN9    1 N9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H11    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
END   
HET    FMD             48
HETNAM     FMD 4-((3R,4S,5R)-4-AMINO-3,5-DIHYDROXY-HEX-1-YNYL)-5-FLUOR
HETNAM   2 FMD O-3-[1-(3-METHOXY-1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3
HETNAM   3 FMD -DIHYDRO-INDOL-2-ONE
FORMUL      FMD    C20 H20 F1 N3 O4

RESIDUE   FME     22
CONECT      N      3 CN   CA   H
CONECT      CN     3 N    O1   HCN
CONECT      O1     1 CN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HCN    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    FME             22
HETNAM     FME N-FORMYLMETHIONINE
FORMUL      FME    C6 H11 N1 O3 S1

RESIDUE   FMF     22
CONECT      C5     4 C4   C6   O    H5
CONECT      C2     4 F2   C3   C1   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O      2 C5   C1
CONECT      C1     4 C2   O    F1   H1
CONECT      F1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    FMF             22
HETSYN     FMF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE
HETNAM     FMF 2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE
FORMUL      FMF    C6 H10 F2 O4

RESIDUE   FMG     41
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      F1'    1 C2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C2'    4 F1'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H8     1 C8
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN1    1 N1
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    FMG             41
HETNAM     FMG 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin
HETNAM   2 FMG ofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
FORMUL      FMG    C11 H16 F1 N5 O7 P1 1+

RESIDUE   FMI     80
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      C2B    4 C1B  CLB  CMB  C3B
CONECT      CLB    4 C2B HLB1 HLB2 HLB3
CONECT      CMB    4 C2B  CNB HMB1 HMB2
CONECT      CNB    4 CMB HNB1 HNB2 HNB3
CONECT      C3B    3 C4B  C2B  OAB
CONECT      OAB    1 C3B
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     HLB3    1 CLB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HNB1    1 CNB
CONECT     HNB2    1 CNB
CONECT     HNB3    1 CNB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    FMI             80
HETNAM     FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER
FORMUL      FMI    C34 H36 Fe1 N4 O5 2+

RESIDUE   FMJ     31
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C8   C7
CONECT      C5     3 C2   N10  C11
CONECT      C6     3 C2   C12  O9
CONECT      C14    3 C8   C17  H14
CONECT      C16    3 N18  C11  H16
CONECT      N19    3 C15 HN19 HN1A
CONECT      C15    3 N19  N10  N18
CONECT      N10    2 C5   C15
CONECT      N18    2 C16  C15
CONECT      C11    3 C5   C16  H11
CONECT      C12    4 C6   H12 H12A H12B
CONECT      O9     2 C6   N4
CONECT      N4     2 C1   O9
CONECT      C8     3 C3   C14  H8
CONECT      C17    3 C14  C13  H17
CONECT      C13    3 C17  C7   H13
CONECT      C7     3 C3   C13  H7
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H7     1 C7
END   
HET    FMJ             31
HETNAM     FMJ 4-(5-methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
FORMUL      FMJ    C14 H12 N4 O1

RESIDUE   FMK     46
CONECT      C21    3 C20  C16  F22
CONECT      C20    3 C21  C19  H20
CONECT      C24    4 N10  H24 H24A H24B
CONECT      C18    3 C17  C19  H18
CONECT      C6     3 C8   N7   H6
CONECT      C2     4 C3   N1   C30  H2
CONECT      C3     4 C2   N25  H3   H3A
CONECT      C4     3 N1   N5   N7
CONECT      C11    3 C12  O14  N10
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C8   H13
CONECT      C16    3 C21  C17  O15
CONECT      C17    3 C18  C16  H17
CONECT      C8     3 C6   C13  C9
CONECT      C9     3 C8   N10  N5
CONECT      N1     3 C2   C4   HN1
CONECT      C19    3 C20  C18  F23
CONECT      F23    1 C19
CONECT      F22    1 C21
CONECT      O15    2 C12  C16
CONECT      O14    1 C11
CONECT      N10    3 C24  C11  C9
CONECT      N5     2 C4   C9
CONECT      N7     2 C6   C4
CONECT      C30    4 C2   H30 H30A H30B
CONECT      N25    3 C3   N29  N26
CONECT      N29    2 N25  C28
CONECT      C28    3 N29  N27  H28
CONECT      N27    2 C28  N26
CONECT      N26    2 N25  N27
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
END   
HET    FMK             46
HETNAM     FMK 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2
HETNAM   2 FMK H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H
HETNAM   3 FMK )-one
FORMUL      FMK    C18 H16 F2 N8 O2

RESIDUE   FML     41
CONECT      C1     3 N2   C5   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   O10  N4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C5   N4   N7
CONECT      C9     3 C5   N8   N12
CONECT      C11    3 C20  C24  O10
CONECT      C13    4 C14  C15  N12  H13
CONECT      C14    4 C13  S16  H14 H14A
CONECT      C15    4 C13  H15 H15A H15B
CONECT      F26    1 C22
CONECT      C22    3 F26  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C11  C21  H20
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  F25
CONECT      F25    1 C24
CONECT      O10    2 C3   C11
CONECT      N4     2 C3   C6
CONECT      N7     3 C6   N8   HN7
CONECT      N8     2 C9   N7
CONECT      N12    3 C9   C13 HN12
CONECT      S16    4 C14  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    4 S16  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      HN7    1 N7
CONECT     HN12    1 N12
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    FML             41
HETNAM     FML 6-(2,4-difluorophenoxy)-N-[(1S)-1-methyl-2-(methylsulfo
HETNAM   2 FML nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
FORMUL      FML    C15 H15 F2 N5 O3 S1

RESIDUE   FMM     66
CONECT      C1     4 S2  H11A  H12  H13
CONECT      S2     4 C1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     4 S2   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C9   C12
CONECT      C14    3 C12  C15  C40
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C39
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  C39
CONECT      N22    3 C21  C23  H22
CONECT      C23    3 N22  C24  C38
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C36
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C29  C33  H35
CONECT      C36    3 C26  CL3  C38
CONECT      CL3    1 C36
CONECT      C38    3 C23  C36  H38
CONECT      C39    3 C17  C21  C40
CONECT      C40    3 C14  C39  H40
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    FMM             66
HETNAM     FMM N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(M
HETNAM   2 FMM ETHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLIN
HETNAM   3 FMM AMINE
FORMUL      FMM    C29 H26 Cl1 F1 N4 O4 S1

RESIDUE   FMN     52
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FMN             52
HETSYN     FMN RIBOFLAVIN MONOPHOSPHATE
HETNAM     FMN FLAVIN MONONUCLEOTIDE
FORMUL      FMN    C17 H21 N4 O9 P1

RESIDUE   FMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  C9   H1'
CONECT      C9     3 C1'  N8   C4
CONECT      N8     2 C9   N7
CONECT      N7     3 N8   C5   HN7
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    FMP             37
HETNAM     FMP FORMYCIN-5'-MONOPHOSPHATE
FORMUL      FMP    C10 H14 N5 O7 P1

RESIDUE   FMQ     26
CONECT      F12    1 C9
CONECT      C9     3 F12  C8   C10
CONECT      C8     3 C9   C7   H1
CONECT      C7     3 C8   C6   H2
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C6   H4
CONECT      C6     3 C7   C11  N3
CONECT      N3     3 C6   C2   N4
CONECT      C2     3 N3   C13  C1
CONECT      C13    4 C2   H5   H6   H7
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C1   H8
CONECT      C1     3 C2   C5   C14
CONECT      C14    4 C1   O15  H9   H10
CONECT      O15    2 C14  H11
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C5
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 O15
END   
HET    FMQ             26
HETNAM     FMQ [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
FORMUL      FMQ    C11 H11 F1 N2 O1

RESIDUE   FMR     10
CONECT      C4     3 C3   O4A  O4B
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1A  O1B
CONECT      O4A    1 C4
CONECT      O4B    1 C4
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    FMR             10
HETNAM     FMR FUMARATE
FORMUL      FMR    C4 H2 O4 2-

RESIDUE   FMS     10
CONECT      C      4 F1   F2   F3   S
CONECT      F1     1 C
CONECT      F2     1 C
CONECT      F3     1 C
CONECT      S      4 C    N    O1   O2
CONECT      N      3 S    HN1  HN2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    FMS             10
HETNAM     FMS TRIFLUOROMETHANE SULFONAMIDE
FORMUL      FMS    C1 H2 F3 N1 O2 S1

RESIDUE   FMT      5
CONECT      C      3 O1   O2   H
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H      1 C
CONECT      HO2    1 O2
END   
HET    FMT              5
HETNAM     FMT FORMIC ACID
FORMUL      FMT    C1 H2 O2

RESIDUE   FMU     39
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   H3
CONECT      O2     1 C2
CONECT      C5     4 C5M  C6   C4   F
CONECT      C2     3 N1   N3   O2
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HB
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    HO1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      F      1 C5
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H3P    1 O3P
xxCONECT      HO1    1 O1P
END   
HET    FMU             39
HETNAM     FMU 5-FLUORO-5-METHYLURIDINE-5'-MONOPHOSPHATE
FORMUL      FMU    C10 H16 F1 N2 O9 P1

RESIDUE   FMV     72
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C20  O22  C23
CONECT      O22    2 C22  C25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 O22  C24  C26
CONECT      C26    4 C25  O26  C27  C28
CONECT      O26    2 C26 HO26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    FMV             72
HETNAM     FMV (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-met
HETNAM   2 FMV hylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-
HETNAM   3 FMV diol
FORMUL      FMV    C28 H40 O4

RESIDUE   FMX     46
CONECT      O6     1 C6
CONECT      C6     3 O6   N2   C5
CONECT      N2     3 C6   N1   C3
CONECT      N1     3 N2   C21 HN11
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C3     3 N2   O4   O3
CONECT      O4     2 C3   C5
CONECT      O3     1 C3
CONECT      C5     4 C6   O4   C7   C8
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT     HN11    1 N1
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    FMX             46
HETSYN     FMX 5-METHYL-5-(4-PHENOXYPHENYL)-3-(PHENYLAMINO)-2,4-OXAZOL
HETSYN   2 FMX IDINEDIONE
HETNAM     FMX FAMOXADONE
FORMUL      FMX    C22 H18 N2 O4

RESIDUE   FMY     64
CONECT      C01    3 C03  C23  H01
CONECT      C02    3 C04  C23  H02
CONECT      C03    3 C01  C26  H03
CONECT      C04    3 C02  C26  H04
CONECT      C05    3 N17  N30  H05
CONECT      C06    3 C22  C24  H06
CONECT      C07    3 C22  C25  H07
CONECT      C08    3 C24  C25  H08
CONECT      C09    4 C13  O20  H09 H09A
CONECT      C10    4 C14  O20  H10 H10A
CONECT      C11    4 C15  O21  H11 H11A
CONECT      C12    4 C16  O21  H12 H12A
CONECT      C13    4 C09  N28  H13 H13A
CONECT      C14    4 C10  N28  H14 H14A
CONECT      C15    4 C11  N29  H15 H15A
CONECT      C16    4 C12  N29  H16 H16A
CONECT      N17    2 C05  C27
CONECT      N18    2 C27  N30
CONECT      N19    2 C23  C31
CONECT      O20    2 C09  C10
CONECT      O21    2 C11  C12
CONECT      C22    3 C06  C07  F37
CONECT      C23    3 C01  C02  N19
CONECT      C24    3 C06  C08  C33
CONECT      C25    3 C07  C08  N28
CONECT      C26    3 C03  C04  N30
CONECT      C27    3 N17  N18  N29
CONECT      N28    3 C13  C14  C25
CONECT      N29    3 C15  C16  C27
CONECT      N30    3 C05  N18  C26
CONECT      C31    3 N19  N31  N32
CONECT      N31    3 C31  C35 HN31
CONECT      N32    2 C31  C33
CONECT      C33    3 C24  N32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N31  C34  H35
CONECT      F37    1 C22
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN31    1 N31
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    FMY             64
HETNAM     FMY N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(
HETNAM   2 FMY 1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)
HETNAM   3 FMY aniline
FORMUL      FMY    C26 H27 F1 N8 O2

RESIDUE   FMZ     55
CONECT      C14    4 C13  N1   C15  H14
CONECT      C6     4 C12  C16  C1   S1
CONECT      C12    4 C6   N3   C2   H12
CONECT      C13    4 C14  N3   S1   H13
CONECT      N1     3 C14  C3   HN1
CONECT      C3     3 N1   O3   CAK
CONECT      N3     3 C12  C13  HN3
CONECT      O1     2 C2   HO1
CONECT      C2     3 C12  O1   O2
CONECT      O2     1 C2
CONECT      C16    4 C6   H16 H16A H16B
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      S1     2 C6   C13
CONECT      C15    3 C14  O4   H15
CONECT      O4     1 C15
CONECT      O3     1 C3
CONECT      CAK    4 C3   NAL  CAS  HAK
CONECT      NAL    3 CAK  NAI HNAL
CONECT      NAI    3 NAL  CAU  CAM
CONECT      CAU    4 NAI  CAV  HAU HAUA
CONECT      CAV    4 CAU  NAO  HAV HAVA
CONECT      NAO    3 CAV  CAM HNAO
CONECT      CAM    3 NAI  NAO  OAR
CONECT      OAR    1 CAM
CONECT      CAS    3 CAK  CAZ  CBA
CONECT      CAZ    3 CAS  CBC  HAZ
CONECT      CBC    3 CAZ  CBD  HBC
CONECT      CBD    3 CBC  CBB  HBD
CONECT      CBB    3 CBD  CBA  HBB
CONECT      CBA    3 CAS  CBB  HBA
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H15    1 C15
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HNAO    1 NAO
CONECT      HAZ    1 CAZ
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
END   
HET    FMZ             55
HETNAM     FMZ (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoim
HETNAM   2 FMZ idazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-
HETNAM   3 FMZ thiazolidine-4-carboxylic acid
FORMUL      FMZ    C19 H25 N5 O5 S1

RESIDUE   FN5     69
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2P    2 P    C10
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O1P    2 P   HO1P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      C10    4 O2P  O9   C14  H14
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO1P    1 O1P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O9     2 C10  C11
CONECT      C11    4 O9   C12  C17  H15
CONECT      C12    4 C11  C13  N41  H16
CONECT      C13    4 C12  C14  O10  H17
CONECT      C14    4 C10  C13  F1   H18
CONECT      F1     1 C14
CONECT      O10    2 C13  H19
CONECT      N41    3 C12  C15  H20
CONECT      C15    3 N41  O11  C16
CONECT      O11    1 C15
CONECT      C16    4 C15  H21  H22  H23
CONECT      C17    4 C11  C18  O14  H24
CONECT      C18    4 C17  C19  O13  H25
CONECT      C19    4 C18  O12  H26  H27
CONECT      O12    2 C19  H28
CONECT      O13    2 C18  H29
CONECT      O14    2 C17  H30
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 O10
CONECT      H20    1 N41
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 O12
CONECT      H29    1 O13
CONECT      H30    1 O14
END   
HET    FN5             69
HETNAM     FN5 CMP-3F(a)-Neu5Ac
FORMUL      FN5    C19 H30 F1 N4 O14 P1

RESIDUE   FNA     30
CONECT      C1     3 C2   C3   H1
CONECT      N1     3 C4   C9   HN1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 N1   C2   C6
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C8   C9   C15
CONECT      C8     3 C7   C10  C14
CONECT      C9     3 N1   C7   C11
CONECT      C10    3 C8   C12 H110
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11 H112
CONECT      C13    3 C14  C16  H13
CONECT      C14    3 C8   C13  H14
CONECT      C15    3 C7   C16  H15
CONECT      C16    3 C13  C15  H16
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H110    1 C10
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    FNA             30
HETNAM     FNA N-phenylnaphthalen-1-amine
FORMUL      FNA    C16 H13 N1

RESIDUE   FNE      9
CONECT      NI     2 FE   S4
CONECT      C1     2 FE   O1
CONECT      C2     2 FE   O2
CONECT      C3     2 FE   O3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      S4     2 NI   FE
END   
HET    FNE              9
HETNAM     FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)
HETNAM   2 FNE NICKEL(II)](FE-NI)
FORMUL      FNE    C3 Fe1 Ni1 O3 S1

RESIDUE   FNF     64
CONECT      O1F    1 C1F
CONECT      C1F    3 O1F  N3Q  H1
CONECT      N3Q    3 C1F  C3Q  H2
CONECT      C3Q    4 N3Q  C2Q  C4Q  H3
CONECT      C2Q    4 C3Q  O2Q  C1Q  H4
CONECT      O2Q    2 C2Q  H5
CONECT      C4Q    4 C3Q  O4Q  C5Q  H6
CONECT      O4Q    2 C4Q  H7
CONECT      C5Q    4 C4Q  C6Q  O5Q  H8
CONECT      C6Q    4 C5Q  H9   H10  H11
CONECT      O5Q    2 C5Q  C1Q
CONECT      C1Q    4 C2Q  O5Q  O3B  H12
CONECT      O3B    2 C1Q  PB
CONECT      PB     4 O3B  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H13
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H14
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H15  H16
CONECT      C4'    4 C5'  O4'  C3'  H17
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H18
CONECT      O3'    2 C3'  H19
CONECT      C2'    4 C3'  C1'  H20  H21
CONECT      C1'    4 O4'  C2'  N1   H22
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H23
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H24  H25  H26
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   H27
CONECT      O4     1 C4
CONECT      H1     1 C1F
CONECT      H2     1 N3Q
CONECT      H3     1 C3Q
CONECT      H4     1 C2Q
CONECT      H5     1 O2Q
CONECT      H6     1 C4Q
CONECT      H7     1 O4Q
CONECT      H8     1 C5Q
CONECT      H9     1 C6Q
CONECT      H10    1 C6Q
CONECT      H11    1 C6Q
CONECT      H12    1 C1Q
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O2A
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C3'
CONECT      H19    1 O3'
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C1'
CONECT      H23    1 C6
CONECT      H24    1 C5M
CONECT      H25    1 C5M
CONECT      H26    1 C5M
CONECT      H27    1 N3
END   
HET    FNF             64
HETNAM     FNF (2R,3R,4S,5R,6R)-4-(formylamino)-3,5-dihydroxy-6-methyl
HETNAM   2 FNF tetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-met
HETNAM   3 FNF hyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrof
HETNAM   4 FNF uran-2-yl]methyl dihydrogen diphosphate (non-preferred 
HETNAM   5 FNF name)
FORMUL      FNF    C17 H27 N3 O15 P2

RESIDUE   FNG     40
CONECT      C1     4 O1   C2   O5   H11
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6  HO61
CONECT      C7     3 O1   C12  C8
CONECT      C12    3 C7   C11 H121
CONECT      C11    3 C12  C10  N16
CONECT      C10    3 C11  C9  H101
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C7   C9   H81
CONECT      N16    3 C11  O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      C13    3 C9   N15  O14
CONECT      N15    3 C13 H151 H152
CONECT      O14    1 C13
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO61    1 O6
CONECT     H121    1 C12
CONECT     H101    1 C10
CONECT      H81    1 C8
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    FNG             40
HETNAM     FNG 5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE
FORMUL      FNG    C13 H16 N2 O9

RESIDUE   FNH    109
CONECT      C1     3 O2   C3   N10
CONECT      O2     1 C1
CONECT      C3     4 C1   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6  H51A  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C25  H91  H92
CONECT      N10    3 C1   C11  H10
CONECT      C11    4 N10  C12  C18  H11
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C17    4 C12  C16 H171 H172
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      C18    3 C11  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C9   C24  C26
CONECT      C29    3 C21  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C33  C37  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      O36    1 C37
CONECT      C37    3 C32  O36  C43
CONECT      O38    1 C43
CONECT      N39    3 C40  C43  H39
CONECT      C40    4 N39  C41 H401 H402
CONECT      C41    3 C40  O42  N44
CONECT      O42    1 C41
CONECT      C43    3 C37  O38  N39
CONECT      N44    3 C41  C45  H44
CONECT      C45    4 N44  C46  C52  H45
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48  H47
CONECT      C51    3 C46  C50  H51
CONECT      C48    3 C47  C49  H48
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C48  C50  H49
CONECT      C52    3 C45  O53  O54
CONECT      O53    1 C52
CONECT      O54    2 C52  H54
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H39    1 N39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H51    1 C51
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H49    1 C49
CONECT      H54    1 O54
END   
HET    FNH            109
HETNAM     FNH (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-
HETNAM   2 FNH DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBON
HETNAM   3 FNH YL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACI
HETNAM   4 FNH D
FORMUL      FNH    C41 H55 N5 O8

RESIDUE   FNI     45
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   N11
CONECT      C10    3 C8   O22  N24
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  C19  O23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    1 C10
CONECT      O23    2 C18 HO23
CONECT      N24    3 C10  C25 HN24
CONECT      C25    3 N24  N26  C30
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  N28  H27
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO23    1 O23
CONECT     HN24    1 N24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    FNI             45
HETNAM     FNI 3-[(5-hydroxynaphthalen-2-yl)amino]-N-(pyrimidin-4-yl)f
HETNAM   2 FNI uro[2,3-c]pyridine-2-carboxamide
FORMUL      FNI    C22 H15 N5 O3

RESIDUE   FNK    102
CONECT      O      1 CA
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      N5     3 CA   C4X  C5X
CONECT      C6     3 C7   C5X  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      CA     3 O    N5   CB
CONECT      PA     4 O1A  O2A  O3P  O5B
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4X
CONECT      N10    3 C1'  C10  C9A
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      O3P    2 P    PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4X    3 C4   N5   C10
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5X    3 N5   C6   C9A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N7A    2 C5A  C8A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8A    3 N7A  N9A  H8A
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5X
CONECT      N9A    3 C1B  C4A  C8A
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    FNK            102
HETNAM     FNK [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt
HETNAM   2 FNK etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5
HETNAM   3 FNK -(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g
HETNAM   4 FNK ]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen 
HETNAM   5 FNK diphosphate
FORMUL      FNK    C32 H43 N9 O16 P2

RESIDUE   FNM     39
CONECT      N1     3 N2   C21  HN1
CONECT      N2     3 N1   C3   C6
CONECT      C3     3 N2   S3   N4
CONECT      S3     2 C3   C27
CONECT      N4     2 C3   C5
CONECT      C5     4 N4   C6   C7   C8
CONECT      C6     3 N2   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C21    3 N1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 S3   H27 H27A H27B
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    FNM             39
HETNAM     FNM (5S)-5-methyl-2-(methylsulfanyl)-5-phenyl-3-(phenylamin
HETNAM   2 FNM o)-3,5-dihydro-4H-imidazol-4-one
FORMUL      FNM    C17 H17 N3 O1 S1

RESIDUE   FNN     15
CONECT      F      1 C3
CONECT      N      3 O1   O2   C4
CONECT      O      2 C1   HO
CONECT      C1     3 O    C2   C6
CONECT      O1     1 N
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 N
CONECT      C3     3 F    C2   C4
CONECT      C4     3 N    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FNN             15
HETNAM     FNN 3-fluoro-4-nitrophenol
FORMUL      FNN    C6 H4 F1 N1 O3

RESIDUE   FNP     34
CONECT      C1     4 C8   F1   F2   P1
CONECT      C2     3 C3   C11  C12
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C2   C10  H11
CONECT      C12    4 C2   F3   F4   P2
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P1     4 C1   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      F3     1 C12
CONECT      F4     1 C12
CONECT      P2     4 C12  OP4  OP5  OP6
CONECT      OP4    1 P2
CONECT      OP5    2 P2   HO5
CONECT      OP6    2 P2   HO6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H11    1 C11
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HO5    1 OP5
xxCONECT      HO6    1 OP6
END   
HET    FNP             34
HETNAM     FNP {[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUO
HETNAM   2 FNP RO-METHYL}-PHOSPHONIC ACID
FORMUL      FNP    C12 H10 F4 O6 P2

RESIDUE   FNR     54
CONECT      C9A    3 N10  C5A  C9
CONECT      N10    3 C9A  CAA  C1'
CONECT      CAA    3 N10  N1   C4A
CONECT      N1     3 CAA  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 CAA  C4   N5
CONECT      N5     3 C4A  C5A  H5
CONECT      C5A    3 C9A  N5   C6
CONECT      C6     3 C5A  C7   H7
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H4
CONECT      O3'    2 C3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H2
CONECT      O4'    2 C4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    2 P    H1
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      HN1    1 N1
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H7     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H6     1 C2'
CONECT      H2'    1 O2'
CONECT      H4     1 C3'
CONECT      H3'    1 O3'
CONECT      H2     1 C4'
CONECT      H4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1     1 O1P
xxCONECT      H3P    1 O3P
END   
HET    FNR             54
HETSYN     FNR TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE
HETNAM     FNR 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[
HETNAM   2 FNR G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL
FORMUL      FNR    C17 H23 N4 O9 P1

RESIDUE   FNS     56
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     3 C4A  S    C5A
CONECT      S      4 N5   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HM71 HM72 HM73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HM81 HM82 HM83
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     HM71    1 C7M
CONECT     HM72    1 C7M
CONECT     HM73    1 C7M
CONECT     HM81    1 C8M
CONECT     HM82    1 C8M
CONECT     HM83    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FNS             56
HETNAM     FNS N-SULFO-FLAVIN MONONUCLEOTIDE
FORMUL      FNS    C17 H21 N4 O12 P1 S1

RESIDUE   FNT     31
CONECT      C1     3 C2   C6   H1
CONECT      CL1    1 C7
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 CL1  C2   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C12
CONECT      C08    4 C15  H08 H08A H08B
CONECT      C10    3 C3   C9   O19
CONECT      C12    3 C9   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 HN14
CONECT      C15    4 C08  N14  C16  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HO18
CONECT      O19    2 C10 HO19
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT     HO18    1 O18
END   
HET    FNT             31
HETNAM     FNT (2S)-2-{[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]a
HETNAM   2 FNT mino}propanoic acid
FORMUL      FNT    C13 H11 Cl1 N2 O4

RESIDUE   FNU     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N2   O2
CONECT      N2     3 C2   C4   HN2
CONECT      O2     1 C2
CONECT      N3     3 C6   HN3  H14
CONECT      C4     3 N2   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   F24
CONECT      C6     3 N1   N3   C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      F24    1 C5
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H14    1 N3
END   
HET    FNU             36
HETNAM     FNU 6-amino-5-fluorouridine 5'-(dihydrogen phosphate)
FORMUL      FNU    C9 H13 F1 N3 O9 P1

RESIDUE   FNZ     39
CONECT      C1     4 C2   C10  N2   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    2 C13  N1
CONECT      C17    3 N3   N4   H17
CONECT      C18    3 N2   N4   H18
CONECT      O2     2 C2   HA
CONECT      F7     1 C7
CONECT      N1     1 C16
CONECT      N2     3 C1   C18  N3
CONECT      N3     2 C17  N2
CONECT      N4     2 C17  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HA     1 O2
END   
HET    FNZ             39
HETNAM     FNZ 4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRI
HETNAM   2 FNZ AZOL-1-YL)PROPYL]BENZONITRILE
FORMUL      FNZ    C18 H15 F1 N4 O1

RESIDUE   FO1     43
CONECT      N1     2 C1   C13
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   HN3
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   H21
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C9   HC7
CONECT      C9     3 C7   O10  C11
CONECT      O10    2 C9  HC82
CONECT      C11    3 C9   C12  HC9
CONECT      C12    3 C5   C11  N3
CONECT      N3     3 C12  C13  C14
CONECT      C13    3 N1   C3   N3
CONECT      C14    4 N3   C15 HC11 HC12
CONECT      C15    4 C14  O3   C16 HC2'
CONECT      O3     2 C15 HO2'
CONECT      C16    4 C15  O4   C17 HC3'
CONECT      O4     2 C16 HO3'
CONECT      C17    4 C16  O5   C18 HC4'
CONECT      O5     2 C17 HO4'
CONECT      C18    4 C17  O6  HC51 HC52
CONECT      O6     2 C18 HO5'
CONECT      HN3    1 N2
CONECT      HC6    1 C6
CONECT     HC82    1 O10
CONECT      HC9    1 C11
CONECT     HC11    1 C14
CONECT     HC12    1 C14
CONECT     HC2'    1 C15
CONECT     HO2'    1 O3
CONECT     HC3'    1 C16
CONECT     HO3'    1 O4
CONECT     HC4'    1 C17
CONECT     HO4'    1 O5
CONECT     HC51    1 C18
CONECT     HC52    1 C18
CONECT     HO5'    1 O6
CONECT      H21    1 C4
CONECT      HC7    1 C7
END   
HET    FO1             43
HETSYN     FO1 7,8-didemethyl-8-hydroxy-5-deazariboflavin
HETNAM     FO1 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-
HETNAM   2 FO1 b]quinolin-10(2H)-yl)-D-ribitol
FORMUL      FO1    C16 H17 N3 O7

RESIDUE   FO5     35
CONECT      C      3 O    C1   N1
CONECT      N      1 C2
CONECT      O      1 C
CONECT      S      2 C10  C13
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C    C3   C7
CONECT      O1     2 N2   C8
CONECT      C2     2 N    C1
CONECT      N2     2 O1   C9
CONECT      C3     4 N1   C4   H3   H3A
CONECT      N3     2 C8   C9
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C8   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     3 O1   N3   C5
CONECT      C9     3 N2   N3   C10
CONECT      C10    3 S    C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 S    C12  H13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    FO5             35
HETNAM     FO5 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]pipe
HETNAM   2 FO5 ridin-1-yl}propanenitrile
FORMUL      FO5    C14 H14 N4 O2 S1

RESIDUE   FOA     12
CONECT      C1     3 C2   O6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O8   H5
CONECT      O6     1 C1
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO7    1 O7
END   
HET    FOA             12
HETNAM     FOA 2-FUROIC ACID
FORMUL      FOA    C5 H4 O3

RESIDUE   FOB     33
CONECT      CH3    4 C1   H1   H2   H3
CONECT      O2     2 N1   H4
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 CH3  N1   O1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   PA1  CG   H9
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  H10
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1  H11
CONECT      CG     3 C4   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CD2    3 CG   CE2  H13
CONECT      CE1    3 CD1  NZ   H14
CONECT      CE2    3 CD2  NZ   H15
CONECT      NZ     2 CE1  CE2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
xxCONECT      H10    1 OP1
xxCONECT      H11    1 OP3
CONECT      H12    1 CD1
CONECT      H13    1 CD2
CONECT      H14    1 CE1
CONECT      H15    1 CE2
END   
HET    FOB             33
HETNAM     FOB [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p
HETNAM   2 FOB hosphonic acid
FORMUL      FOB    C10 H15 N2 O5 P1

RESIDUE   FOC     25
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    FOC             25
HETNAM     FOC FUCITOL
FORMUL      FOC    C6 H14 O5

RESIDUE   FOE     40
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2  H11A H12A
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C6   C10
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 N4   C5   C7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C9   C13  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  F14
CONECT      F14    1 C13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HXT    1 OXT
END   
HET    FOE             40
HETNAM     FOE 2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N-
HETNAM   2 FOE ISOPROPYL-ACETAMIDE
FORMUL      FOE    C14 H19 F1 N2 O3 S1

RESIDUE   FOG     33
CONECT      C      3 O1   CA1  OXT
CONECT      O1     1 C
CONECT      CA1    4 C    CM   HA1  HA2
CONECT      CM     4 CA1  CH   HM   HM1
CONECT      CH     4 CM   OH   CA   HCH
CONECT      OH     2 CH   HO1
CONECT      CA     4 CH   N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA1
CONECT      HM     1 CM
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HCH    1 CH
CONECT      HO1    1 OH
CONECT      HM1    1 CM
CONECT      HA2    1 CA1
CONECT      HXT    1 OXT
END   
HET    FOG             33
HETNAM     FOG (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid
FORMUL      FOG    C12 H17 N1 O3

RESIDUE   FOH     42
CONECT      C1     4 C2   H11  H21  H31
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H13  H23  H33
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H18  H28  H38
CONECT      C9     3 C7   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H133 H132 H131
CONECT      C14    3 C12  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H31    1 C1
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H38    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
END   
HET    FOH             42
HETNAM     FOH FARNESOL
FORMUL      FOH    C15 H26 O1

RESIDUE   FOI     40
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   N14
CONECT      C8     3 C7   O9   C10
CONECT      O9     2 C4   C8
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    4 O12  H13 H13A H13B
CONECT      N14    3 C7   C15 HN14
CONECT      C15    4 N14  C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  N24
CONECT      N24    3 C23  O25 HN24
CONECT      O25    2 N24 HO25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN24    1 N24
CONECT     HO25    1 O25
CONECT      H15    1 C15
END   
HET    FOI             40
HETSYN     FOI (E)-methyl 3-(1-(hydroxyimino)-2,3-dihydro-1H-inden-5-y
HETSYN   2 FOI lamino)furo[2,3-c]pyridine-2-carboxylate
HETNAM     FOI methyl 3-{[(5S)-1-(hydroxyamino)-5H-inden-5-yl]amino}fu
HETNAM   2 FOI ro[2,3-c]pyridine-2-carboxylate
FORMUL      FOI    C18 H15 N3 O4

RESIDUE   FOK     63
CONECT      C1     4 O2   C2   C10  H1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   O3   C7   H6
CONECT      O3     2 C6   HO3
CONECT      C7     4 C6   O4   C8   H7
CONECT      O4     2 C7   C21
CONECT      C8     4 C7   O1   C9   C17
CONECT      O1     2 C8   C13
CONECT      C9     4 C8   O6   C10  C11
CONECT      O6     2 C9   HO6
CONECT      C10    4 C1   C5   C9   C20
CONECT      C11    3 C9   O7   C12
CONECT      O7     1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O1   C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C8  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C10 H201 H202 H203
CONECT      C21    3 O4   O5   C22
CONECT      O5     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    FOK             63
HETNAM     FOK FORSKOLIN
FORMUL      FOK    C22 H34 O7

RESIDUE   FOL     51
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    FOL             51
HETNAM     FOL FOLIC ACID
FORMUL      FOL    C19 H19 N7 O6

RESIDUE   FOM     21
CONECT      O2     2 N1   HO2
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 N1   O1   H1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   PA1  H41  H42
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    1 PA1
CONECT      OP2    2 PA1  HP2
CONECT      OP3    2 PA1  HP3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
END   
HET    FOM             21
HETSYN     FOM FOSMIDOMYCIN
HETNAM     FOM 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID
FORMUL      FOM    C4 H10 N1 O5 P1

RESIDUE   FON     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H61
CONECT      C7     4 C6   N8   H7  HC72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    3 N5   O3  HCP1
CONECT      O3     1 CP1
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H61    1 C6
CONECT      H7     1 C7
CONECT     HC72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
END   
HET    FON             57
HETSYN     FON [6R]-5-FORMYL-5,6,7,8-TETRAHYDROFOLATE; 6R-FOLINIC ACID
HETNAM     FON N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahy
HETNAM   2 FON dropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutam
HETNAM   3 FON ic acid
FORMUL      FON    C20 H23 N7 O7

RESIDUE   FOO     34
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      N      2 CA   H
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HA
CONECT      CB     3 CA   C7   HB
CONECT      OXT    1 C
CONECT      C7     3 C4   CB   H7
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3     1 O3
CONECT      H7     1 C7
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HA     1 O
END   
HET    FOO             34
HETNAM     FOO (3E)-4-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRI
HETNAM   2 FOO DIN-4-YL}-2-IMINOBUT-3-ENOIC ACID
FORMUL      FOO    C11 H13 N2 O7 P1

RESIDUE   FOP     15
CONECT      N4     4 C5   H41  H42  H43
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      O7     2 C6   HO7
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H43    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO7    1 O7
END   
HET    FOP             15
HETSYN     FOP F-LOOP OF VITAMIN B12
HETNAM     FOP 2-HYDROXY-PROPYL-AMMONIUM
FORMUL      FOP    C3 H10 N1 O1 1+

RESIDUE   FOQ     33
CONECT      CH3    4 C1   H1   H2   H3
CONECT      O2     2 N1   H4
CONECT      N1     3 O2   C1   C2
CONECT      C1     3 CH3  N1   O1
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   PA1  CG   H9
CONECT      PA1    4 C4   OP1  OP2  OP3
CONECT      OP1    2 PA1  H10
CONECT      OP2    1 PA1
CONECT      OP3    2 PA1  H11
CONECT      CG     3 C4   CD1  CD2
CONECT      CD1    3 CG   CE1  H12
CONECT      CD2    3 CG   CE2  H13
CONECT      CE1    3 CD1  NZ   H14
CONECT      CE2    3 CD2  NZ   H15
CONECT      NZ     2 CE1  CE2
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H4     1 O2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
xxCONECT      H10    1 OP1
xxCONECT      H11    1 OP3
CONECT      H12    1 CD1
CONECT      H13    1 CD2
CONECT      H14    1 CE1
CONECT      H15    1 CE2
END   
HET    FOQ             33
HETNAM     FOQ [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]p
HETNAM   2 FOQ hosphonic acid
FORMUL      FOQ    C10 H15 N2 O5 P1

RESIDUE   FOR      4
CONECT      C      3 O    H1   H2
CONECT      O      1 C
CONECT      H1     1 C
CONECT      H2     1 C
END   
HET    FOR              4
HETNAM     FOR FORMYL GROUP
FORMUL      FOR    C1 H2 O1

RESIDUE   FOS     28
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   O    H1   H2A
CONECT      O      2 C    C'
CONECT      C'     3 O    O'   N
CONECT      O'     1 C'
CONECT      N      3 C'   CM   HN
CONECT      CM     4 N    P    HM1  HM2
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FOS             28
HETNAM     FOS [[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE
FORMUL      FOS    C9 H12 N1 O5 P1

RESIDUE   FOT     15
CONECT      C2     3 O2   N3   N1
CONECT      C6     3 C5   N1   O6
CONECT      C5     3 C6   F5   C4
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      N1     3 C2   C6   HN1
CONECT      O6     1 C6
CONECT      F5     1 C5
CONECT      C4     3 C5   N3   C41
CONECT      C41    3 C4   O42  O41
CONECT      O42    1 C41
CONECT      O41    2 C41 HO41
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT     HO41    1 O41
END   
HET    FOT             15
HETSYN     FOT 5-FLUOROOROTIC ACID
HETNAM     FOT 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBO
HETNAM   2 FOT XYLIC ACID
FORMUL      FOT    C5 H3 F1 N2 O4

RESIDUE   FOU     17
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   N1   C4   H2
CONECT      N1     3 C1   C2   H3
CONECT      C2     3 N1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H4
CONECT      C3     4 N2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C1   C3   F1   H7
CONECT      F1     1 C4
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
END   
HET    FOU             17
HETSYN     FOU (5S,6R)-5-FLUORO-6-HYDROXY-PSEUDOURIDINE
HETNAM     FOU (5S,6R)-5-FLUORO-6-HYDROXYDIHYDROPYRIMIDINE-2,4(1H,3H)-
HETNAM   2 FOU DIONE
FORMUL      FOU    C4 H7 F1 N2 O3

RESIDUE   FOX     42
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    4 C4'  C1' H6'1 H6'2
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C6'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   H9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H9     1 N9
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H7     1 N7
CONECT      H8     1 C8
xxCONECT     HOP3    1 O3P
END   
HET    FOX             42
HETNAM     FOX ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYD
HETNAM   2 FOX ROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'-
HETNAM   3 FOX PHOSPHATE
FORMUL      FOX    C11 H18 N5 O7 P1

RESIDUE   FOZ     57
CONECT      C      3 N    O    C11
CONECT      N      3 C    CA   HN
CONECT      O      1 C
CONECT      N1     3 C2   C8A  HN1
CONECT      O1     1 CT
CONECT      C2     3 N1   N3   NA2
CONECT      O2     2 CT   HO2
CONECT      N3     2 C2   C4
CONECT      O3     1 CP1
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     3 C6   C4A  CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C9     4 C6   N10  H9   H9A
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CT     3 O1   O2   CA
CONECT      N10    3 C9   C14 HN10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CP1    3 O3   N5   HP1
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN1    1 N1
CONECT      HN8    1 N8
CONECT      HP1    1 CP1
CONECT      HO2    1 O2
CONECT     HOE2    1 OE2
END   
HET    FOZ             57
HETNAM     FOZ N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahyd
HETNAM   2 FOZ ropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
FORMUL      FOZ    C20 H23 N7 O7

RESIDUE   FP0     46
CONECT      C2     4 C3   C12  O1   H2
CONECT      C6     4 C5   C11  C7   C15
CONECT      C5     4 C6   C4   C12  C14
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C11    4 C6   C10  O1   H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   C16
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C12    4 C2   C5   C13  O2
CONECT      C13    4 C12  O2   H13 H13A
CONECT      O4     1 C17
CONECT      C17    3 O4   C18  O3
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O3     2 C3   C17
CONECT      O2     2 C12  C13
CONECT      O1     2 C2   C11
CONECT      C14    4 C5   H14 H14A H14B
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C15    4 C6   O12  H15 H15A
CONECT      O12    2 C15 HO12
CONECT      C16    4 C9   H16 H16A H16B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO12    1 O12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    FP0             46
HETSYN     FP0 15-decalonectrin
HETNAM     FP0 (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl ace
HETNAM   2 FP0 tate
FORMUL      FP0    C17 H24 O5

RESIDUE   FP1     20
CONECT      O1     2 N2   H1
CONECT      N2     3 O1   C6   H2
CONECT      C6     3 N2   C5   H6
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HA
CONECT      C1     3 C2   N1   HB
CONECT      N1     3 C5   C1   C7
CONECT      C7     4 N1  H7C1 H7C2 H7C3
CONECT      H1     1 O1
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      HB     1 C1
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    FP1             20
HETNAM     FP1 N-hydroxy-1-(1-methylpyridin-2(1H)-ylidene)methanamine
FORMUL      FP1    C7 H10 N2 O1

RESIDUE   FP2     13
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   F
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F      1 C2
CONECT      O      2 C1   HO
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 O
END   
HET    FP2             13
HETNAM     FP2 2-fluorophenol
FORMUL      FP2    C6 H5 F1 O1

RESIDUE   FP3     35
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O23
CONECT      N7     3 C4   C16  HN7
CONECT      C8     3 N9   C13  H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C11  C15
CONECT      C15    3 O14  C16  C17
CONECT      C16    3 N7   C12  C15
CONECT      C17    3 C15  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C17  C21
CONECT      O23    2 C6  HO23
CONECT      CL1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO23    1 O23
END   
HET    FP3             35
HETNAM     FP3 2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]
HETNAM   2 FP3 amino}phenol
FORMUL      FP3    C17 H11 Cl1 N4 O2

RESIDUE   FP4     47
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   N16
CONECT      C10    3 C8   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C10  C14
CONECT      N16    3 C9   C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N23
CONECT      C22    3 C17  C21  C25
CONECT      N23    3 C21  N24 HN23
CONECT      N24    2 N23  C25
CONECT      C25    3 C22  N24  C26
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 C28 HO29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
CONECT     HN23    1 N23
END   
HET    FP4             47
HETNAM     FP4 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}
HETNAM   2 FP4 -1H-indazol-3-yl)propan-1-ol
FORMUL      FP4    C21 H18 N6 O2

RESIDUE   FP5     26
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      3 C3   O1   O2
CONECT      C7     4 C5   CG  H71C H72C
CONECT      CG     3 C7   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      O1     2 B    HB1
CONECT      O2     2 B    HB2
CONECT      H4     1 N4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HB1    1 O1
CONECT      HB2    1 O2
END   
HET    FP5             26
HETNAM     FP5 PHENYLACETAMIDOMETHYL BORONIC ACID
FORMUL      FP5    C9 H12 B1 N1 O3

RESIDUE   FP6     16
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  NAG  HAB
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAF  HAD HADA
CONECT      CAE    4 CAC  NAG  HAE HAEA
CONECT      CAF    4 CAD  NAG  HAF HAFA
CONECT      NAG    3 CAB  CAE  CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
END   
HET    FP6             16
HETNAM     FP6 pyrrolidine-1-carbaldehyde
FORMUL      FP6    C5 H9 N1 O1

RESIDUE   FP9     17
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      FD     1 CG
CONECT      CG     4 CB   CD   FD   HG
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HXT    1 OXT
END   
HET    FP9             17
HETNAM     FP9 (4R)-4-fluoro-L-proline
FORMUL      FP9    C5 H8 F1 N1 O2

RESIDUE   FPA      8
CONECT      C1     4 F1   F2   C2   BR1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   H1
CONECT      BR1    1 C1
CONECT      H1     1 O2
END   
HET    FPA              8
HETNAM     FPA bromo(difluoro)acetic acid
FORMUL      FPA    C2 H1 Br1 F2 O2

RESIDUE   FPB     54
CONECT      O16    1 C12
CONECT      C12    3 O16  C11  N13
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  N18  C9   H10
CONECT      N18    3 C10 H181 H182
CONECT      C9     4 C10  C3  H9C1 H9C2
CONECT      C3     3 C9   C5   C2
CONECT      C5     3 C3   F8   C7
CONECT      F8     1 C5
CONECT      C7     3 C5   C6   H7
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C3   C4   H2
CONECT      N13    3 C12  C14  C19
CONECT      C14    4 N13  C21  C15  H14
CONECT      C21    4 C14  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 N13  C20 H191 H192
CONECT      C15    4 C14  N17 H151 H152
CONECT      N17    3 C15  C22  H17
CONECT      C22    3 N17  O1   C25
CONECT      O1     1 C22
CONECT      C25    3 C22  C27  C23
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C26  H28
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C23  H24
CONECT      C23    3 C25  C24  H23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    FPB             54
HETNAM     FPB N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYR
HETNAM   2 FPB ROLIDIN-2-YL}METHYL)BENZAMIDE
FORMUL      FPB    C22 H26 F1 N3 O2

RESIDUE   FPC     31
CONECT      O6     2 C6   P
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C2     4 C1   O2   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      C3     4 C2   O3   C4   H3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    FPC             31
HETNAM     FPC D-FRUCTOSE-6-PHOSPHATE (OPEN FORM)
FORMUL      FPC    C6 H15 O9 P1

RESIDUE   FPD     54
CONECT      O4     1 C11
CONECT      C11    3 O4   N2   C10
CONECT      N2     3 C11  C5   HN2
CONECT      C5     4 N2   C6   C4   O5
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C10  HN1
CONECT      C10    4 C11  N1   O7   C9
CONECT      O7     2 C10  HO7
CONECT      C4     4 C5   O3   C1   H4
CONECT      O3     2 C4   HO3
CONECT      C1     4 C4   C3   O2   C2
CONECT      C3     4 C1   H31  H32  H33
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      O5     2 C5   C7
CONECT      C7     4 O5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   C12  H9
CONECT      C12    4 C9   S1  H121 H122
CONECT      S1     2 C12  C
CONECT      C      3 S1   C54  C50
CONECT      C54    3 C    C53  H54
CONECT      C53    3 C54  C13  C52
CONECT      C13    3 C53  O8   H13
CONECT      O8     1 C13
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C    C51  H50
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H54    1 C54
CONECT      H13    1 C13
CONECT      H52    1 C52
CONECT      H51    1 C51
CONECT      H50    1 C50
END   
HET    FPD             54
HETNAM     FPD 5A-(3-FORMYLPHENYLSULFANYL)-DIHYDROBICYCLOMYCIN
FORMUL      FPD    C19 H24 N2 O8 S1

RESIDUE   FPE     17
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2'  C2
CONECT      O2'    1 C1
CONECT      C2     4 C1   O5   C3   H2
CONECT      O5     2 C2   P1
CONECT      P1     4 O5   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C3     4 C2   F1   H31  H32
CONECT      F1     1 C3
CONECT      HO1    1 O1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    FPE             17
HETNAM     FPE 3-FLUORO-2-(PHOSPHONOOXY)PROPANOIC ACID
FORMUL      FPE    C3 H6 F1 O6 P1

RESIDUE   FPF     52
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P1
CONECT      C2     3 C1   F    C3
CONECT      F      1 C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      P1     4 O1   O1A  O2A  O3A
CONECT      O1A    1 P1
CONECT      O2A    2 P1  HO2A
CONECT      O3A    2 P1   P2
CONECT      P2     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 P2  HO1B
CONECT      O2B    2 P2  HO2B
CONECT      O3B    1 P2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    FPF             52
HETNAM     FPF (2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-
HETNAM   2 FPF yl trihydrogen diphosphate
FORMUL      FPF    C15 H27 F1 O7 P2

RESIDUE   FPG     43
CONECT      C9     4 C7   H91  H92  H93
CONECT      C7     4 C9   C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C8     4 C7   H81  H82  H83
CONECT      C2     4 C1   F    C3   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C10    4 C3  H101 H102 H103
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      F      1 C2
CONECT      C3     4 C2   C10  C4   O1
CONECT      O1     2 C3   PA
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1B    1 O1B
END   
HET    FPG             43
HETNAM     FPG (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROG
HETNAM   2 FPG EN DIPHOSPHATE
FORMUL      FPG    C10 H23 F1 O7 P2

RESIDUE   FPH     35
CONECT      O12    2 N07  H12
CONECT      N07    3 O12  C01  C13
CONECT      C01    3 N07  C06  C02
CONECT      C06    3 C01  C05  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  N03  H04
CONECT      N03    2 C04  C02
CONECT      C02    3 C01  N03  C08
CONECT      C08    3 C02  C24  C13
CONECT      C24    3 C08  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  F32  C28
CONECT      F32    1 C27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C13    3 N07  C08  C14
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  N17  H18
CONECT      N17    2 C18  C16
CONECT      C16    3 N17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H12    1 O12
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    FPH             35
HETSYN     FPH 3-(4-FLUOROPHENYL)-1-HYDROXY-2-(PYRIDIN-4-YL)-1H-PYRROL
HETSYN   2 FPH O[3,2-B]PYRIDINE
HETNAM     FPH 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRI
HETNAM   2 FPH DIN-1-OL
FORMUL      FPH    C18 H12 F1 N3 O1

RESIDUE   FPI     19
CONECT      N      3 C2   C6   C7
CONECT      C2     4 N    C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N    C5   H61  H62
CONECT      C7     3 N    O    H7
CONECT      O      1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
END   
HET    FPI             19
HETNAM     FPI N-FORMYLPIPERIDINE
FORMUL      FPI    C6 H11 N1 O1

RESIDUE   FPK     19
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   CE
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CC   HB   HBA
CONECT      CC     4 CB   CD   HC   HCA
CONECT      CD     4 N    CC   HD   HDA
CONECT      CE     3 N    OE   HE
CONECT      OE     1 CE
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
END   
HET    FPK             19
HETNAM     FPK 1-formyl-L-proline
FORMUL      FPK    C6 H9 N1 O3

RESIDUE   FPL     24
CONECT      C      3 O    C1   C5
CONECT      F      1 C2
CONECT      O      2 C    HO
CONECT      C1     3 C    C2   H1
CONECT      O1     2 C5   C6
CONECT      C2     3 F    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    O1   C4
CONECT      C6     3 O1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    FPL             24
HETNAM     FPL 5-fluoro-2-phenoxyphenol
FORMUL      FPL    C12 H9 F1 O2

RESIDUE   FPM     34
CONECT      C2     3 C3   S1   C14
CONECT      C6     4 C5   C7   C61  H6
CONECT      C5     4 C6   N4   S1   H5
CONECT      C7     3 C6   N4   O7
CONECT      N4     3 C5   C7   C3
CONECT      C3     3 C2   N4   C31
CONECT      S1     2 C2   C5
CONECT      C31    3 C3   O32  O31
CONECT      O7     1 C7
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61 HO62
CONECT      C62    4 C61 H162 H262 H362
CONECT      C14    4 C2   C15  O18  H14
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C16  O18 H117 H217
CONECT      O18    2 C14  C17
CONECT      O32    2 C31 HO32
CONECT      O31    1 C31
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H61    1 C61
CONECT     HO62    1 O62
CONECT     H162    1 C62
CONECT     H262    1 C62
CONECT     H362    1 C62
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     HO32    1 O32
END   
HET    FPM             34
HETSYN     FPM Faropenem
HETNAM     FPM (5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-oxolan-2-yl]-4
HETNAM   2 FPM -thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FORMUL      FPM    C12 H15 N1 O5 S1

RESIDUE   FPN     13
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      F1     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    FPN             13
HETNAM     FPN 4-FLUOROPHENOL
FORMUL      FPN    C6 H5 F1 O1

RESIDUE   FPO      5
CONECT      P      4 O1   O2   O3   F
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      F      1 P
END   
HET    FPO              5
HETNAM     FPO FLUORO-PHOSPHITE ION
FORMUL      FPO    F1 O3 P1 2-

RESIDUE   FPP     52
CONECT      C1     4 O1   C2   H11 H12A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    FPP             52
HETNAM     FPP FARNESYL DIPHOSPHATE
FORMUL      FPP    C15 H28 O7 P2

RESIDUE   FPQ     57
CONECT      P      4 OX   O1P  O2P  O3P
CONECT      C1     4 C2   OY   H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      CX     4 OX   CY   HX   HXA
CONECT      OX     2 P    CX
CONECT      CY     4 CX   OY   CZ   HY
CONECT      OY     2 C1   CY
CONECT      CZ     3 CY   O1Z  O2Z
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      O1P    1 P
CONECT      O1Z    2 CZ   H1Z
CONECT      O2P    2 P    H2P
CONECT      O2Z    1 CZ
CONECT      O3P    2 P    H3P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HY     1 CY
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H1Z    1 O1Z
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    FPQ             57
HETNAM     FPQ (2R)-3-(phosphonooxy)-2-{[(2Z,6E)-3,7,11-trimethyldodec
HETNAM   2 FPQ a-2,6,10-trien-1-yl]oxy}propanoic acid
FORMUL      FPQ    C18 H31 O7 P1

RESIDUE   FPR     34
CONECT      N      3 CA   H    H2
CONECT      C      3 O    C11  CA
CONECT      O      1 C
CONECT      C5     3 C6   C41  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C41  H9
CONECT      C11    4 C    C21  H11 H11A
CONECT      OD2    2 CG   HD2
CONECT      C21    4 C11  C31  H21 H21A
CONECT      OD1    1 CG
CONECT      C31    4 C21  C41  H31 H31A
CONECT      C41    3 C5   C9   C31
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 OD2  OD1  CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HD2    1 OD2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FPR             34
HETNAM     FPR (3S)-3-amino-4-oxo-7-phenylheptanoic acid
FORMUL      FPR    C13 H17 N1 O3

RESIDUE   FPS     52
CONECT      C1     4 S1   C2   H11 H12A
CONECT      S1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C9     4 C8   H91  H92  H93
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      PA     4 S1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    FPS             52
HETSYN     FPS FARNESYL THIOPYROPHOSPHATE
HETNAM     FPS S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHY
HETNAM   2 FPS DROGEN THIODIPHOSPHATE
FORMUL      FPS    C15 H28 O6 P2 S1

RESIDUE   FPT     40
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     2 C4   N7
CONECT      N7     1 C7
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FPT             40
HETNAM     FPT N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOME
HETNAM   2 FPT THYL-PYRIDYL]-THIOUREA
FORMUL      FPT    C16 H16 F1 N5 O1 S1

RESIDUE   FPU     58
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 C7   C8
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C10
CONECT      N2     2 C15  C16
CONECT      O2     2 C10  C11
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C15  C17  HN3
CONECT      O3     2 C5   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C17  C18  HN4
CONECT      O4     1 C17
CONECT      C5     3 O3   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N1   C6   H7
CONECT      C8     3 N1   C4   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   O2   C9
CONECT      C11    4 O2   H11 H11A H11B
CONECT      C12    3 O3   C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N2   N3   C14
CONECT      C16    3 N2   C12  H16
CONECT      C17    3 N3   N4   O4
CONECT      C18    4 N4   C19  C20  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C18  C19  C21  H20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    FPU             58
HETNAM     FPU 1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[
HETNAM   2 FPU (1R,2S)-2-phenylcyclopropyl]urea
FORMUL      FPU    C26 H24 N4 O4

RESIDUE   FPW     62
CONECT      C1     3 C2   C6   O17
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C16
CONECT      C8     3 C7   N9   C15
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  O17
CONECT      C13    3 C14  C16  O18
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C8   C14  H15
CONECT      C16    3 C7   C13  H16
CONECT      O17    2 C1   C12
CONECT      O18    2 C13  C20
CONECT      O19    2 C14  C21
CONECT      C20    4 O18  H20 H20A H20B
CONECT      C21    4 O19  H21 H21A H21B
CONECT      N22    3 C4   C32 HN22
CONECT      N23    3 C24  C25  C26
CONECT      C24    3 N23  C27  O28
CONECT      C25    4 N23  C29  H25 H25A
CONECT      C26    3 N23  C30  H26
CONECT      C27    3 C24  C31  C32
CONECT      O28    1 C24
CONECT      C29    3 C25  C33  C34
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C27  C30  H31
CONECT      C32    3 N22  C27  O35
CONECT      C33    3 C29  C36  H33
CONECT      C34    3 C29  C37  H34
CONECT      O35    1 C32
CONECT      C36    3 C33  C38  H36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C36  C37  H38
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    FPW             62
HETNAM     FPW 1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-
HETNAM   2 FPW 2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
FORMUL      FPW    C29 H24 N4 O5

RESIDUE   FPX     61
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C19
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C13  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      C19    3 C5   C20  H19
CONECT      C20    3 C2   C19  C21
CONECT      C21    3 C20  C22  C38
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C35
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  N34
CONECT      N27    3 C26  C28 HN27
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N34    2 C26  C35
CONECT      C35    3 C23  N34  N36
CONECT      N36    3 C35  C37  C38
CONECT      C37    4 N36  H37 H37A H37B
CONECT      C38    3 C21  N36  O39
CONECT      O39    1 C38
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    FPX             61
HETNAM     FPX N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihyd
HETNAM   2 FPX ropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethy
HETNAM   3 FPX l)benzamide
FORMUL      FPX    C29 H22 F3 N5 O2

RESIDUE   FPY     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    FPY             14
HETSYN     FPY 5-FLUORO-4-(S)-HYDROXY-3,4-DIHYDROPYRIMIDINE
HETNAM     FPY (4S)-5-FLUORO-4-HYDROXY-3,4-DIHYDROPYRIMIDIN-2(1H)-ONE
FORMUL      FPY    C4 H5 F1 N2 O2

RESIDUE   FQP     29
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  O1  H7A1 H7A2
CONECT      O2     2 P1  HO21
CONECT      P1     4 O2   O1   O3   O
CONECT      O1     2 C7A  P1
CONECT      O3     1 P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2  HO51
CONECT      O6     2 P2  HO61
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT     HO21    1 O2
xxCONECT     HO51    1 O5
xxCONECT     HO61    1 O6
END   
HET    FQP             29
HETNAM     FQP 4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYR
HETNAM   2 FQP OPHOSPHATE
FORMUL      FQP    C6 H8 F3 N3 O7 P2

RESIDUE   FQX     20
CONECT      OAA    1 CAJ
CONECT      CAJ    3 OAA  CAK  NAG
CONECT      CAK    3 CAJ  OAB  NAH
CONECT      OAB    1 CAK
CONECT      NAH    3 CAK  CAN HNAH
CONECT      CAN    3 NAH  CAE  CAM
CONECT      CAE    3 CAN  CAO  HAE
CONECT      CAO    3 CAE  NAP  CAL
CONECT      NAP    3 CAO  OAC  OAI
CONECT      OAC    1 NAP
CONECT      OAI    2 NAP  NAF
CONECT      NAF    2 OAI  CAL
CONECT      CAL    3 CAO  NAF  CAD
CONECT      CAD    3 CAL  CAM  HAD
CONECT      CAM    3 CAN  CAD  NAG
CONECT      NAG    3 CAJ  CAM HNAG
CONECT     HNAH    1 NAH
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HNAG    1 NAG
END   
HET    FQX             20
HETNAM     FQX [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-
HETNAM   2 FQX oxide
FORMUL      FQX    C8 H4 N4 O4

RESIDUE   FR0     40
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   C6
CONECT      C3     3 C2   N4   C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   N10
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      N10    3 C5   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  S15  C18
CONECT      S15    2 C12  C16
CONECT      C16    3 S15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      C19    3 C16  N20  C23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  S22  N26
CONECT      S22    2 C21  C23
CONECT      C23    3 C19  S22  H23
CONECT      N26    2 C21  C27
CONECT      C27    3 N26  N28  N29
CONECT      N28    3 C27 H281 H282
CONECT      N29    3 C27 H291 H292
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    FR0             40
HETSYN     FR0 FR117016
HETNAM     FR0 N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL
HETNAM   2 FR0 )-1,3-THIAZOL-2-YL)GUANIDINE
FORMUL      FR0    C16 H15 N7 S2

RESIDUE   FR1     73
CONECT      C1     3 C2   C9   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   N5   O6
CONECT      N5     3 C4   C37  HN5
CONECT      O6     1 C4
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C23
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 N19  C22 H231 H232
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      C31    3 C27  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  F34  F35  F36
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      F36    1 C33
CONECT      C37    4 N5   C38 H371 H372
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38  H40
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HN5    1 N5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H40    1 O40
END   
HET    FR1             73
HETNAM     FR1 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL
HETNAM   2 FR1 -2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2
HETNAM   3 FR1 -METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID
FORMUL      FR1    C26 H33 F3 N4 O7

RESIDUE   FR2     36
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C28  H29
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    FR2             36
HETSYN     FR2 FR221647
HETNAM     FR2 1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-
HETNAM   2 FR2 4-CARBOXAMIDE
FORMUL      FR2    C14 H17 N3 O2

RESIDUE   FR3     42
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FR3             42
HETSYN     FR3 FR230513
HETNAM     FR3 1-((1R)-1-(HYDROXYMETHYL)-3-(1-NAPHTHYL)PROPYL)-1H-IMID
HETNAM   2 FR3 AZOLE-4-CARBOXAMIDE
FORMUL      FR3    C18 H19 N3 O2

RESIDUE   FR4     60
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR4             60
HETSYN     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-
HETSYN   2 FR4 1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE, FR233624
HETNAM     FR4 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMIN
HETNAM   2 FR4 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR4    C25 H27 N5 O3

RESIDUE   FR5     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14 H15O
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C12  H61  H62
CONECT      C9     3 C15  C17  H9
CONECT      C15    3 C9   C10  H15
CONECT      C10    3 C15  C16  N11
CONECT      C16    3 C10  C11  N13
CONECT      C11    3 C16  C17  H11
CONECT      C17    3 C9   C11  H17
CONECT      N11    2 C10  C12
CONECT      C12    3 C6   N11  N13
CONECT      N13    3 C16  C12  C7
CONECT      C7     4 N13  H71  H72  H73
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H15O    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FR5             66
HETSYN     FR5 FR235999
HETNAM     FR5 1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMI
HETNAM   2 FR5 DAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IM
HETNAM   3 FR5 IDAZOLE-4-CARBOXAMIDE
FORMUL      FR5    C27 H29 N7 O3

RESIDUE   FR6     45
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    3 C19  C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C2
CONECT      C29    3 C22  C28  C4
CONECT      C2     3 C28  C6   H2
CONECT      C4     3 C29  C7   H4
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR6             45
HETSYN     FR6 FR233623
HETNAM     FR6 1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-
HETNAM   2 FR6 IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR6    C19 H21 N3 O2

RESIDUE   FR7     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  C22  H21  H22
CONECT      C22    3 C2   C25  C29
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  CL1
CONECT      C29    3 C22  C28  CL2
CONECT      CL1    1 C28
CONECT      CL2    1 C29
CONECT      C9     4 C14  H91  H92  H93
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    FR7             39
HETSYN     FR7 FR239087
HETNAM     FR7 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPR
HETNAM   2 FR7 OPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR7    C15 H17 Cl2 N3 O2

RESIDUE   FR8     66
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C6   H41  H42
CONECT      C6     4 C4   C16  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C7   C9   C17
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      C16    4 C6   C17 H161 H162
CONECT      C17    4 C11  C16 H171 H172
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    FR8             66
HETSYN     FR8 FR235380
HETNAM     FR8 1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMIN
HETNAM   2 FR8 O]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR8    C27 H31 N5 O3

RESIDUE   FR9     59
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18  N22 H191 H192
CONECT      N22    3 C19  C27  C30
CONECT      C27    3 N22  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    3 N22  C29  C34
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N1
CONECT      C34    3 C30  C33  H34
CONECT      N1     3 C33  C2   HN1
CONECT      C2     3 N1   O1   N3
CONECT      O1     1 C2
CONECT      N3     3 C2   C6   HN3
CONECT      C6     4 N3   C11  H61  H62
CONECT      C7     3 C11  C15  H7
CONECT      C11    3 C6   C7   C9
CONECT      C9     3 C11  C12  H9
CONECT      C12    3 C9   C10  H12
CONECT      C10    3 C12  C15  H10
CONECT      C15    3 C7   C10  H2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H2     1 C15
END   
HET    FR9             59
HETSYN     FR9 FR236913
HETNAM     FR9 1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-
HETNAM   2 FR9 YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FR9    C24 H26 N6 O3

RESIDUE   FRA     54
CONECT      C22    4 C1  H221 H222 H223
CONECT      C1     3 C22  O3   N1
CONECT      O3     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   N5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N5     3 C5   C11  C8
CONECT      C11    3 N5   C10  O11
CONECT      C10    4 C11  C9   C12  H10
CONECT      C9     4 C10  C8   C15  H9
CONECT      C8     3 N5   C9   O8
CONECT      O11    1 C11
CONECT      O8     1 C8
CONECT      C12    4 C10  C17  C13  H12
CONECT      C17    4 C12  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13  C15 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C9   C16  C14  N15
CONECT      N15    3 C15  C18  HN5
CONECT      C18    3 N15  O18  O19
CONECT      O18    1 C18
CONECT      O19    2 C18  C19
CONECT      C19    4 O19  C20 H191 H192
CONECT      C20    3 C19  O20  O21
CONECT      O20    1 C20
CONECT      O21    2 C20  HO1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN5    1 N15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO1    1 O21
END   
HET    FRA             54
HETNAM     FRA [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.
HETNAM   2 FRA 2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
FORMUL      FRA    C21 H23 N3 O7

RESIDUE   FRB     69
CONECT      N1     2 C2   HN1
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  HN31 HN32
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C12  H5
CONECT      C6     4 C5   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C6   C10 H111 H112
CONECT      C12    3 C5   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C23
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C23    4 N18  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C20  C22  C24  H21
CONECT      C24    3 C21  N25  C28
CONECT      N25    3 C24  N26  H25
CONECT      N26    2 N25  C27
CONECT      C28    3 C24  C27  H28
CONECT      C27    3 N26  C28  C29
CONECT      C29    3 C27  C34  C30
CONECT      C34    3 C29 CL36  C33
CONECT     CL36    1 C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C34  C32 CL35
CONECT     CL35    1 C33
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H25    1 N25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    FRB             69
HETSYN     FRB SP2456
HETNAM     FRB 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZO
HETNAM   2 FRB L-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAM
HETNAM   3 FRB IDE
FORMUL      FRB    C25 H33 Cl2 N7 O2

RESIDUE   FRC     46
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   C3   C13
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 C1   N4   C8
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8  H101 H102
CONECT      C13    4 N2   C14  C18  H13
CONECT      C14    4 C13  O15  C9   H14
CONECT      O15    2 C14  HO
CONECT      C18    4 C13  C2  H181 H182
CONECT      C2     4 C18  O1   H21  H22
CONECT      C9     4 C14  H91  H92  H93
CONECT      O1     2 C2   C19
CONECT      C11    3 C17  C6   H11
CONECT      C17    3 C11  C12  H17
CONECT      C12    3 C17  C4   C7
CONECT      C4     3 C12  C15  C10
CONECT      C15    3 C4   C6   H15
CONECT      C6     3 C11  C15  H6
CONECT      C7     3 C12  C16  H7
CONECT      C16    3 C7   C19  H16
CONECT      C19    3 O1   C16  C10
CONECT      C10    3 C4   C19  H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO     1 O15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT      H10    1 C10
END   
HET    FRC             46
HETSYN     FRC FR247581
HETNAM     FRC 1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-
HETNAM   2 FRC 1H-IMIDAZONE-4-CARBOXAMIDE
FORMUL      FRC    C19 H21 N3 O3

RESIDUE   FRD     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   HC1  HC2  HC3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    FRD             23
HETNAM     FRD 1-PHENYL-2-AMINOPROPANE
FORMUL      FRD    C9 H13 N1

RESIDUE   FRE    106
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H4
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H3
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H2
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  HO7
CONECT      O8A    2 P3B  HO8
CONECT      O9A    1 P3B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP  H11  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C9
CONECT      C1     3 C2   C6   O12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1P  C8   O10
CONECT      O10    1 C9
CONECT      O11    2 C2  H111
CONECT      O12    2 C1  H112
CONECT      O13    2 C6   C13
CONECT      C13    4 O13 H131 H132 H133
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H3     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H2     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT      H11    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H6     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 O11
CONECT     H112    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    FRE            106
HETNAM     FRE FERULOYL COENZYME A
FORMUL      FRE    C31 H44 N7 O20 P3 S1

RESIDUE   FRF     44
CONECT      N      3 C1A  HN1  HN2
CONECT      C1A    4 N    CT   CB   H1A
CONECT      CT     4 C1A  N1  HTC1 HTC2
CONECT      CB     4 C1A  CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 CT   C2A  H1
CONECT      C2A    4 N1   CT1  CB1  H2A
CONECT      CT1    3 C2A  O    OXT
CONECT      O      1 CT1
CONECT      CB1    4 C2A  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD3  CD4
CONECT      CD3    3 CG1  CE3  HD3
CONECT      CD4    3 CG1  CE4  HD4
CONECT      CE3    3 CD3  CZ1  HE3
CONECT      CE4    3 CD4  CZ1  HE4
CONECT      CZ1    3 CE3  CE4  HZ1
CONECT      OXT    2 CT1  HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1A    1 C1A
CONECT     HTC1    1 CT
CONECT     HTC2    1 CT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H1     1 N1
CONECT      H2A    1 C2A
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ1    1 CZ1
CONECT      HXT    1 OXT
END   
HET    FRF             44
HETNAM     FRF PHE-REDUCED-PHE
FORMUL      FRF    C18 H22 N2 O2

RESIDUE   FRG     63
CONECT      N33    2 C31  H33
CONECT      C31    3 N33  N32  N29
CONECT      N32    3 C31 H321 H322
CONECT      N29    3 C31  C30  C28
CONECT      C30    4 N29  C24 H301 H302
CONECT      C28    4 N29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C24 H261 H262
CONECT      C24    4 C30  C26  C23  H24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    3 C23  O25  N21
CONECT      O25    1 C22
CONECT      N21    3 C22  C16  H21
CONECT      C16    4 N21  C17  C15  H16
CONECT      C17    3 C16  O19  O18
CONECT      O19    1 C17
CONECT      O18    2 C17  C20
CONECT      C20    4 O18 H201 H202 H203
CONECT      C15    4 C16  C12 H151 H152
CONECT      C12    3 C15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     2 C9   C7
CONECT      C7     2 C8   C4
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H33    1 N33
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H21    1 N21
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    FRG             63
HETSYN     FRG (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHY
HETSYN   2 FRG L]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
HETNAM     FRG 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-P
HETNAM   2 FRG HENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER
FORMUL      FRG    C26 H30 N4 O3

RESIDUE   FRH     82
CONECT      O45    1 C26
CONECT      C26    3 O45  C25  N2
CONECT      C25    4 C26  C32  N5   H25
CONECT      C32    4 C25  C36 H321 H322
CONECT      C36    4 C32  C38  C37  H36
CONECT      C38    4 C36 H381 H382 H383
CONECT      C37    4 C36 H371 H372 H373
CONECT      N5     3 C25  C17  HN5
CONECT      C17    3 N5   N4   N1
CONECT      N4     3 C17 HN41 HN42
CONECT      N1     2 C17  HN1
CONECT      N2     3 C26  C28  HN2
CONECT      C28    4 N2   C14 H281 H282
CONECT      C14    3 C28  O44  N6
CONECT      O44    1 C14
CONECT      N6     3 C14  C22  C29
CONECT      C22    4 N6   C15 H221 H222
CONECT      C15    4 C22  C19 H151 H152
CONECT      C19    4 C15  C27  C23  H19
CONECT      C27    4 C19  C29 H271 H272
CONECT      C29    4 N6   C27 H291 H292
CONECT      C23    3 C19  C11  N3
CONECT      C11    3 C23  C13  H11
CONECT      C13    3 C11  N7   C24
CONECT      N7     2 C13  N3
CONECT      N3     3 C23  N7   C34
CONECT      C34    4 N3  H341 H342 H343
CONECT      C24    3 C13  C10  C21
CONECT      C10    3 C24  C33  H10
CONECT      C21    3 C24  CL8  C16
CONECT      CL8    1 C21
CONECT      C16    3 C21  CL9  C30
CONECT      CL9    1 C16
CONECT      C30    3 C16  C33  O43
CONECT      C33    3 C10  C30  H33
CONECT      O43    2 C30  C35
CONECT      C35    4 O43  C18 H351 H352
CONECT      C18    3 C35  C39  O42
CONECT      C39    3 C18  C12  H39
CONECT      O42    2 C18  C31
CONECT      C31    3 O42  C12  C20
CONECT      C12    3 C39  C31  H12
CONECT      C20    3 C31  O40  O41
CONECT      O40    2 C20  H40
CONECT      O41    1 C20
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 C11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H10    1 C10
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H39    1 C39
CONECT      H12    1 C12
CONECT      H40    1 O40
END   
HET    FRH             82
HETNAM     FRH 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTAN
HETNAM   2 FRH OYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3
HETNAM   3 FRH -YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID
FORMUL      FRH    C30 H37 Cl2 N7 O6

RESIDUE   FRI     89
CONECT      O47    1 C30
CONECT      C30    3 O47  C29  N2
CONECT      C29    4 C30  N3  H291 H292
CONECT      N3     3 C29  C27  HN3
CONECT      C27    3 N3   O46  C26
CONECT      O46    1 C27
CONECT      C26    4 C27  C41  N7   H26
CONECT      C41    4 C26  C32 H411 H412
CONECT      C32    4 C41  C37  C36  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C36    4 C32 H361 H362 H363
CONECT      N7     3 C26  C24  HN7
CONECT      C24    3 N7   N5   N4
CONECT      N5     2 C24  HN5
CONECT      N4     3 C24 HN41 HN42
CONECT      N2     3 C30  C31  C43
CONECT      C31    4 N2   C39 H311 H312
CONECT      C39    4 C31  C19 H391 H392
CONECT      C19    4 C39  C21  C23  H19
CONECT      C21    4 C19  C43 H211 H212
CONECT      C43    4 N2   C21 H431 H432
CONECT      C23    3 C19  N8   C13
CONECT      N8     3 C23  C38  N6
CONECT      C38    4 N8  H381 H382 H383
CONECT      N6     2 N8   C14
CONECT      C13    3 C23  C14  H13
CONECT      C14    3 N6   C13  C11
CONECT      C11    3 C14  C15  C34
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C20  H17
CONECT      C20    3 C17  C33  O45
CONECT      C33    3 C20  C34  CL9
CONECT      C34    3 C11  C33 CL10
CONECT     CL10    1 C34
CONECT      CL9    1 C33
CONECT      O45    2 C20  C40
CONECT      C40    4 O45  C22 H401 H402
CONECT      C22    3 C40  C28  C16
CONECT      C28    3 C22  C25  H28
CONECT      C25    3 C28  C35  H25
CONECT      C35    3 C25  C18  N1
CONECT      C18    3 C35  C16  H18
CONECT      C16    3 C22  C18  H16
CONECT      N1     3 C35  C12  HN1
CONECT      C12    3 N1   O44  C42
CONECT      O44    1 C12
CONECT      C42    4 C12 H421 H422 H423
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN3    1 N3
CONECT      H26    1 C26
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN7    1 N7
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    FRI             89
HETSYN     FRI SP4160
HETNAM     FRI 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACET
HETNAM   2 FRI YLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYR
HETNAM   3 FRI AZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
FORMUL      FRI    C33 H42 Cl2 N8 O4

RESIDUE   FRJ     60
CONECT      O36    1 S33
CONECT      S33    4 O36  O35  N34  C30
CONECT      O35    1 S33
CONECT      N34    3 S33  C37  H34
CONECT      C37    3 N34  N38  S41
CONECT      N38    2 C37  C39
CONECT      C39    3 N38  C40  H39
CONECT      C40    3 C39  S41  H40
CONECT      S41    2 C37  C40
CONECT      C30    3 S33  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C27  H32
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C32  C28  N16
CONECT      N16    3 C27  S15  H16
CONECT      S15    4 N16  O17  O18  C2
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C2     3 S15  C1   C3
CONECT      C1     3 C2   C4   H1
CONECT      C3     3 C2   C6   H3
CONECT      C6     3 C3   O7   C5
CONECT      O7     2 C6   C8
CONECT      C5     3 C6   C4   C9
CONECT      C4     3 C1   C5   H4
CONECT      C9     3 C5   C8   C10
CONECT      C8     3 O7   C9   C13
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C10    3 C9   O12  C11
CONECT      O12    1 C10
CONECT      C11    3 C10  C19  C23
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19 BR26  C21
CONECT     BR26    1 C20
CONECT      C21    3 C20  O25  C22
CONECT      O25    2 C21  H25
CONECT      C22    3 C21  C23 BR24
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C22
CONECT      H34    1 N34
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H16    1 N16
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H19    1 C19
CONECT      H25    1 O25
CONECT      H23    1 C23
END   
HET    FRJ             60
HETNAM     FRJ 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-
HETNAM   2 FRJ SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE
FORMUL      FRJ    C26 H19 Br2 N3 O7 S3

RESIDUE   FRK     49
CONECT      C1     3 S2   N5   N7
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   N5   C21
CONECT      N5     2 C1   C4
CONECT      C6     3 C3   C31  C35
CONECT      N7     3 C1   C8   HN7
CONECT      C8     3 N7   C9   O10
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C8
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      C21    3 C4   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O40
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C6   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C6   C34  H35
CONECT      O40    2 C24  H40
CONECT      O41    2 C33  H41
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H40    1 O40
CONECT      H41    1 O41
END   
HET    FRK             49
HETSYN     FRK FR104783
HETNAM     FRK N-[4,5-BIS(4-HYDROXYPHENYL)-1,3-THIAZOL-2-YL]HEXANAMIDE
FORMUL      FRK    C21 H22 N2 O3 S1

RESIDUE   FRL     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      C8     3 C3   N9   O12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C13
CONECT      C11    3 C10  O12  C16
CONECT      O12    2 C8   C11
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N22  H19
CONECT      C20    4 C19  O21  C23  H20
CONECT      O21    2 C20  H21
CONECT      N22    3 C19  C24  C27
CONECT      C23    4 C20 H231 H232 H233
CONECT      C24    3 N22  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C28
CONECT      C27    3 N22  C26  H27
CONECT      C28    3 C26  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 O21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRL             51
HETSYN     FRL FR266364
HETNAM     FRL 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL
HETNAM   2 FRL ]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
FORMUL      FRL    C22 H21 Cl1 N4 O3

RESIDUE   FRM     52
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    2 C3   C11
CONECT      C11    3 N10  N12  C17
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      C17    4 C11  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C40
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  F1
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      C7     4 C2   H71  H72  H73
CONECT      F1     1 C44
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FRM             52
HETNAM     FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PR
HETNAM   2 FRM OPYL}-8-METHYL-4(3H)-QUINAZOLINONE
FORMUL      FRM    C23 H24 F1 N3 O1

RESIDUE   FRO     33
CONECT      C8     4 C9   C7   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C7
CONECT      C7     4 C8   O11  C5   H7
CONECT      C5     3 C7   S6   C4
CONECT      S6     2 C5   C2
CONECT      C4     3 C5   C12  N3
CONECT      C12    3 C4   O13  O14
CONECT      O13    1 C12
CONECT      O14    1 C12
CONECT      N3     3 C4   C2   C15
CONECT      C2     4 S6   N3   C1   H2
CONECT      C1     4 C2   C15  C17  H1
CONECT      C15    3 N3   C1   O16
CONECT      O16    1 C15
CONECT      C17    4 C1   C18  O19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    2 C17  H19
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 O19
END   
HET    FRO             33
HETSYN     FRO FAROM
HETNAM     FRO (5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDR
HETNAM   2 FRO OFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CAR
HETNAM   3 FRO BOXYLATE
FORMUL      FRO    C12 H14 N1 O5 S1 1-

RESIDUE   FRP     82
CONECT      C31    3 C30  C32  H31
CONECT      C30    3 C31  C29  H30
CONECT      C28    3 C33  C29  H28
CONECT      C27    3 C26  C22  H27
CONECT      C26    3 C27  C25  N3
CONECT      C24    3 C23  C25  H24
CONECT      C23    3 C24  C22  F1
CONECT      C22    3 C27  C23  H22
CONECT      C16    4 C15  C18  N4   H16
CONECT      C17    4 C15  C32 H171 H172
CONECT      C20    3 N3   O3   C19
CONECT      C15    4 C16  C17  N2   H15
CONECT      C12    3 C5   N2   O2
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C11    4 C13  C8  H111 H112
CONECT      C10    4 C14  C9  H101 H102
CONECT      C9     4 C10  N1   H91  H92
CONECT      C8     4 C11  N1   H81  H82
CONECT      C7     3 C3   O1   N1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C12  C4   C6
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C7   C4   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      F1     1 C23
CONECT      C25    3 C26  C24  H25
CONECT      N3     3 C26  C20  HN3
CONECT      O3     1 C20
CONECT      C19    4 C20  C21  C18  H19
CONECT      C21    4 C19 H211 H212 H213
CONECT      C18    4 C16  C19 H181 H182
CONECT      N4     3 C16 HN41 HN42
CONECT      C32    3 C31  C17  C33
CONECT      C33    3 C28  C32  H33
CONECT      C29    3 C30  C28  H29
CONECT      N2     3 C15  C12  HN2
CONECT      O2     1 C12
CONECT      O1     1 C7
CONECT      N1     3 C9   C8   C7
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H15    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H25    1 C25
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H33    1 C33
CONECT      H29    1 C29
CONECT      HN2    1 N2
END   
HET    FRP             82
HETNAM     FRP N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL
HETNAM   2 FRP -6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
FORMUL      FRP    C33 H41 F1 N4 O3

RESIDUE   FRQ     53
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   F53
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C3   C11  C16
CONECT      C11    3 N10  N12  O15
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 C4   N12  O14
CONECT      O14    1 C13
CONECT      O15    1 C11
CONECT      C16    4 N10  C17 H161 H162
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C23 H201 H202
CONECT      C23    4 C20  N26 H231 H232
CONECT      N26    3 C23  C29  C33
CONECT      C29    4 N26  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  C40
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 N26  C32 H331 H332
CONECT      C40    3 C31  C42  C46
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C40  C45  H46
CONECT      F53    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    FRQ             53
HETNAM     FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUT
HETNAM   2 FRQ YL]QUINAZOLINE-2,4(1H,3H)-DIONE
FORMUL      FRQ    C23 H24 F1 N3 O2

RESIDUE   FRR     48
CONECT      C11    3 C2   C16  O46
CONECT      C2     3 C11  C3   C26
CONECT      C3     3 C2   C14  C23
CONECT      C14    3 C3   C15  H14
CONECT      C15    3 C14  C16  O48
CONECT      C16    3 C11  C15  H16
CONECT      C23    3 C3   C17  H23
CONECT      C17    3 C23  C34  H17
CONECT      O15    2 C26  C31
CONECT      C26    3 C2   O15  O38
CONECT      C31    4 O15  C18  C62  H31
CONECT      C18    4 C31  C42 H181 H182
CONECT      C24    4 C34  C39  O42  H24
CONECT      C34    4 C17  C24 H341 H342
CONECT      C39    4 C24  C40  O44  H39
CONECT      C40    3 C39  C41  O40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C18  C41  H1
CONECT      O38    1 C26
CONECT      O40    1 C40
CONECT      O42    2 C24  H42
CONECT      O44    2 C39  H44
CONECT      O46    2 C11  H46
CONECT      O48    2 C15  C59
CONECT      C59    4 O48 H591 H592 H593
CONECT      C62    4 C31 H621 H622 H623
CONECT      H46    1 O46
CONECT      H16    1 C16
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H24    1 C24
CONECT      H42    1 O42
CONECT      H39    1 C39
CONECT      H44    1 O44
CONECT      H41    1 C41
CONECT      H1     1 C42
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H31    1 C31
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    FRR             48
HETNAM     FRR (3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL
HETNAM   2 FRR -3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8
HETNAM   3 FRR H)-DIONE
FORMUL      FRR    C19 H22 O7

RESIDUE   FRS     51
CONECT      N33    3 N35  C32  H17
CONECT      N29    3 C30  C28 HN29
CONECT      C30    3 N29  N35  N31
CONECT      C28    3 N29  C27  N26
CONECT      C27    3 C28  C23  H27
CONECT      C23    3 C27  N22  N24
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C15    3 N14  N17  S16
CONECT      C12    3 O13  N11  N14
CONECT      C10    3 C5   C3   N11
CONECT      C5     3 C10  C6   O4
CONECT      C6     4 C5   F9   F8   F7
CONECT      C3     3 C10  C2   H3
CONECT      C2     3 C3   C1   O4
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O13    1 C12
CONECT      N11    3 C12  C10 HN11
CONECT      F9     1 C6
CONECT      F8     1 C6
CONECT      F7     1 C6
CONECT      O4     2 C5   C2
CONECT      N14    2 C15  C12
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C20  C18  S16
CONECT      S16    2 C15  C19
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C23  C21 HN22
CONECT      N26    2 C28  C25
CONECT      C25    3 N26  N24  H25
CONECT      N24    2 C23  C25
CONECT      N35    2 N33  C30
CONECT      C32    3 N33  N31  H32
CONECT      N31    2 C30  C32
CONECT     HN29    1 N29
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN11    1 N11
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H17    1 N33
END   
HET    FRS             51
HETNAM     FRS 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2
HETNAM   2 FRS -{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}e
HETNAM   3 FRS thyl)-1,3-thiazol-2(3H)-ylidene]urea
FORMUL      FRS    C18 H17 F3 N10 O2 S1

RESIDUE   FRT     56
CONECT      C1     3 N2   C6   C20
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  N15  O29  O30
CONECT      N15    3 S14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      C20    3 C1   N21  C24
CONECT      N21    3 C20  C22  C25
CONECT      C22    3 N21  N23  C28
CONECT      N23    2 C22  C24
CONECT      C24    3 C20  N23  H24
CONECT      C25    4 N21  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C22 H281 H282 H283
CONECT      O29    1 S14
CONECT      O30    1 S14
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    FRT             56
HETNAM     FRT N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H
HETNAM   2 FRT -IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE
FORMUL      FRT    C20 H26 N6 O3 S1

RESIDUE   FRU     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C2   C5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    FRU             24
HETNAM     FRU FRUCTOSE
FORMUL      FRU    C6 H12 O6

RESIDUE   FRV     47
CONECT      C13    3 C8   C12  H13
CONECT      N21    3 C25  C22  C20
CONECT      C25    4 N21  C26  C30  H25
CONECT      C22    3 N21  C28  N23
CONECT      C28    4 C22 H281 H282 H283
CONECT      C26    4 C25  C30 H261 H262
CONECT      C6     3 C1   C5   H6
CONECT      C1     3 C6   C20  N2
CONECT      C20    3 N21  C1   C24
CONECT      C24    3 C20  N23  H24
CONECT      C5     3 C6   N4   H5
CONECT      C8     3 C13  C9   N7
CONECT      C3     3 N2   N7   N4
CONECT      N2     2 C1   C3
CONECT      C16    4 N15 H161 H162 H163
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S14  C12
CONECT      O30    1 S14
CONECT      S14    4 C11  O30  O29  N15
CONECT      O29    1 S14
CONECT      N15    3 C16  S14  H15
CONECT      C12    3 C13  C11  H12
CONECT      N7     3 C8   C3   H7
CONECT      N4     2 C5   C3
CONECT      N23    2 C22  C24
CONECT      C30    4 C25  C26 H301 H302
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    FRV             47
HETNAM     FRV 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDI
HETNAM   2 FRV N-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE
FORMUL      FRV    C18 H20 N6 O2 S1

RESIDUE   FRW     66
CONECT      O6     1 C4
CONECT      C4     3 O6   O5   C3
CONECT      O5     2 C4   HO5
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C9   H1
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    3 C13  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C23  C20
CONECT      C23    4 N19  C22  H23 H23A
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 N19  C21  C24  H20
CONECT      C24    3 C20  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C31    3 C27  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  F36  F34  F35
CONECT      F36    1 C33
CONECT      F34    1 C33
CONECT      F35    1 C33
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    FRW             66
HETNAM     FRW 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluor
HETNAM   2 FRW o-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]
HETNAM   3 FRW butan-2-yl]carbamoyl]benzoic acid
FORMUL      FRW    C24 H30 F3 N3 O6

RESIDUE   FRX     49
CONECT      O26    1 C22
CONECT      C22    3 O26  N22  C21
CONECT      N22    3 C22  C24 HN22
CONECT      C24    4 N22  C25 H241 H242
CONECT      C25    4 C24  O25 H251 H252
CONECT      O25    2 C25 HO25
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C19  C17
CONECT      C19    3 N17  O19  C13
CONECT      O19    1 C19
CONECT      C17    3 N17  C31  C16
CONECT      C31    3 C17  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C16    3 C17  C28  C15
CONECT      C28    3 C29  C16  H28
CONECT      C15    4 C16  C13 H151 H152
CONECT      C13    4 C19  C15  N11  H13
CONECT      N11    3 C13  C11 HN11
CONECT      C11    3 N11  O13  C7
CONECT      O13    1 C11
CONECT      C7     3 C11  N8   C6
CONECT      N8     3 C7   C3   HN8
CONECT      C3     3 N8   C4   S2
CONECT      C4     3 C3   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C4   C1   H5
CONECT      S2     2 C3   C1
CONECT      C1     3 C5   S2   CL
CONECT      CL     1 C1
CONECT     HN22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HO25    1 O25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    FRX             49
HETNAM     FRX (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-
HETNAM   2 FRX 2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]
HETNAM   3 FRX PYRROLE-5-CARBOXAMIDE
FORMUL      FRX    C20 H19 Cl1 N4 O4 S1

RESIDUE   FRY     42
CONECT      C1     4 C5   S2   CL   H1
CONECT      C7     3 C6   C10  N8
CONECT      C6     3 C7   C4   H6
CONECT      C5     3 C1   C4   H5
CONECT      C4     3 C6   C5   C3
CONECT      C3     3 C4   N8   S2
CONECT      C10    3 C7   N11  O13
CONECT      C12    4 C14  C18  N11  H12
CONECT      C16    3 C15  N17  C24
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C16  C14  C27
CONECT      C18    3 C12  O19  N17
CONECT      O19    1 C18
CONECT      C20    4 C21  N17 H201 H202
CONECT      O22    1 C21
CONECT      C21    3 C20  O22  N23
CONECT      N23    3 C21 H231 H232
CONECT      N17    3 C16  C18  C20
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C15  C26  H27
CONECT      N11    3 C10  C12 HN11
CONECT      O13    1 C10
CONECT      N8     2 C7   C3
CONECT      S2     2 C1   C3
CONECT      CL     1 C1
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN11    1 N11
END   
HET    FRY             42
HETNAM     FRY (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRA
HETNAM   2 FRY HYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-
HETNAM   3 FRY CARBOXAMIDE
FORMUL      FRY    C18 H15 Cl1 N4 O3 S1

RESIDUE   FRZ     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   N7
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 N3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C22  N26
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    3 C10  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  N29
CONECT      N25    2 C24  N26
CONECT      N26    2 C10  N25
CONECT      C27    3 C23  N28  N30
CONECT      N28    2 C27  N29
CONECT      N29    3 C24  N28  H29
CONECT      N30    3 C27 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    FRZ             38
HETSYN     FRZ FR180204
HETNAM     FRZ 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4
HETNAM   2 FRZ -C]PYRIDAZIN-3-AMINE
FORMUL      FRZ    C18 H13 N7

RESIDUE   FS1      2
CONECT      FE     1 S1
CONECT      S1     1 FE
END   
HET    FS1              2
HETNAM     FS1 IRON/SULFUR CLUSTER
FORMUL      FS1    Fe1 S1

RESIDUE   FS2      9
CONECT      FE5    4 FE6  S5   S6   O1
CONECT      FE7    2 O9   O1
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O1     3 FE5  FE7  FE8
END   
HET    FS2              9
HETNAM     FS2 FE-S-O HYBRID CLUSTER
FORMUL      FS2    Fe4 O3 S2

RESIDUE   FS3      7
CONECT      S1     2 FE1  FE2
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     2 FE1  FE3
CONECT      S4     2 FE2  FE3
END   
HET    FS3              7
HETNAM     FS3 FE3-S4 CLUSTER
FORMUL      FS3    Fe3 S4

RESIDUE   FS4      8
CONECT      S1     3 FE1  FE2  FE4
CONECT      S2     3 FE1  FE2  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     3 FE2  FE3  FE4
END   
HET    FS4              8
HETNAM     FS4 IRON/SULFUR CLUSTER
FORMUL      FS4    Fe4 S4

RESIDUE   FS5     21
CONECT      S8     3 FE6  FE7  FE8
CONECT      FE6    3 S8   S6   S5
CONECT      FE7    3 S8   S6   S7
CONECT      S6     3 FE6  FE7  FE5
CONECT      FE8    4 S8   S7   S5   S9
CONECT      S7     3 FE7  FE8  FE5
CONECT      FE5    3 S6   S7   S5
CONECT      S5     3 FE6  FE8  FE5
CONECT      FE4    4 S4   S1   S3   S13
CONECT      S4     3 FE4  FE9  FE2
CONECT      FE9    3 S4   S2   S1
CONECT      FE2    3 S4   S2   S3
CONECT      S2     3 FE9  FE2  FE1
CONECT      S1     3 FE4  FE9  FE1
CONECT      S3     3 FE4  FE2  FE1
CONECT      FE1    3 S2   S1   S3
CONECT      S13    2 FE4  S12
CONECT      S12    2 S13  S11
CONECT      S11    2 S12  S10
CONECT      S10    2 S11  S9
CONECT      S9     2 FE8  S10
END   
HET    FS5             21
HETSYN     FS5 PENTASULFIDE-LINKED IRON CUBANES
HETNAM     FS5 IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS
FORMUL      FS5    Fe8 S13

RESIDUE   FS8     66
CONECT      OAA    1 CBA
CONECT      OAB    1 CBB
CONECT      OAC    2 CAT HOAC
CONECT      OAD    2 CBM HOAD
CONECT      FAE    1 CBE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAM  CBD  HAI
CONECT      CAJ    3 CAP  CBC  HAJ
CONECT      CAK    3 CAG  CBG  HAK
CONECT      CAL    3 CAH  CBG  HAL
CONECT      CAM    3 CAI  CBE  HAM
CONECT      CAN    3 CAO  CBF  HAN
CONECT      CAO    3 CAN  CBH  HAO
CONECT      CAP    3 CAJ  CBK  HAP
CONECT      CAQ    3 CBC  CBI  HAQ
CONECT      CAR    3 CBD  CBJ  HAR
CONECT      CAS    3 CBF  CBL  HAS
CONECT      CAT    4 OAC  CBM  HAT HATA
CONECT      CAU    4 CAV  CBH  HAU HAUA
CONECT      CAV    4 CAU  CBI  HAV HAVA
CONECT      CAW    4 OAZ  CBM  HAW HAWA
CONECT      NAX    3 CBA  CBJ HNAX
CONECT      NAY    3 CBC  CBD HNAY
CONECT      OAZ    2 CAW  CBF
CONECT      CBA    3 OAA  NAX  CBG
CONECT      CBB    3 OAB  CBK  CBL
CONECT      CBC    3 CAJ  CAQ  NAY
CONECT      CBD    3 CAI  CAR  NAY
CONECT      CBE    3 FAE  CAM  CBJ
CONECT      CBF    3 CAN  CAS  OAZ
CONECT      CBG    3 CAK  CAL  CBA
CONECT      CBH    3 CAO  CAU  CBL
CONECT      CBI    3 CAQ  CAV  CBK
CONECT      CBJ    3 CAR  NAX  CBE
CONECT      CBK    3 CAP  CBB  CBI
CONECT      CBL    3 CAS  CBB  CBH
CONECT      CBM    4 OAD  CAT  CAW  HBM
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT      HBM    1 CBM
END   
HET    FS8             66
HETNAM     FS8 N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-di
HETNAM   2 FS8 hydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophe
HETNAM   3 FS8 nyl}benzamide
FORMUL      FS8    C31 H27 F1 N2 O5

RESIDUE   FSA     30
CONECT      OAB    2 CAL HOAB
CONECT      CAL    3 OAB  OAA  CAH
CONECT      OAA    1 CAL
CONECT      CAH    4 CAL  SAK  HAH HAHA
CONECT      SAK    2 CAH  CAI
CONECT      CAI    4 SAK  CAP  HAI HAIA
CONECT      CAP    4 CAI  OAF  CAO  OAJ
CONECT      OAF    2 CAP HOAF
CONECT      CAO    4 CAP  OAE  CAN  HAO
CONECT      OAE    2 CAO HOAE
CONECT      CAN    4 CAO  OAD  CAM  HAN
CONECT      OAD    2 CAN HOAD
CONECT      CAM    4 CAN  OAC  CAG  HAM
CONECT      OAC    2 CAM HOAC
CONECT      CAG    4 CAM  OAJ  HAG HAGA
CONECT      OAJ    2 CAP  CAG
CONECT     HOAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HOAF    1 OAF
CONECT      HAO    1 CAO
CONECT     HOAE    1 OAE
CONECT      HAN    1 CAN
CONECT     HOAD    1 OAD
CONECT      HAM    1 CAM
CONECT     HOAC    1 OAC
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    FSA             30
HETNAM     FSA 1-S-(carboxymethyl)-1-thio-beta-D-fructopyranose
FORMUL      FSA    C8 H14 O7 S1

RESIDUE   FSB     34
CONECT      C01    3 C02  C06 H01C
CONECT      C02    3 C01  C03 H02C
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H04C
CONECT      C05    3 C04  C06 H05C
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H09N
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HNP1 HNP2
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT     H01C    1 C01
CONECT     H02C    1 C02
CONECT     H04C    1 C04
CONECT     H05C    1 C05
CONECT     H09N    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HNP1    1 NP2
CONECT     HNP2    1 NP2
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
END   
HET    FSB             34
HETNAM     FSB N-(2-FLOURO-BENZYL)-4-SULFAMOYL-BENZAMIDE
FORMUL      FSB    C14 H13 F1 N2 O3 S1

RESIDUE   FSC    104
CONECT      C1     3 C4   C2   C3
CONECT      C4     3 C1   C11  C10
CONECT      C11    4 C4   C18  C17  H11
CONECT      C18    4 C11 H181 H182 H183
CONECT      C17    4 C11  O24 H171 H172
CONECT      O24    2 C17  C31
CONECT      C31    3 O24  O37  C36
CONECT      O37    1 C31
CONECT      C36    4 C31 H361 H362 H363
CONECT      C10    4 C4   C6  H101 H102
CONECT      C6     4 C10  O13  C2   H6
CONECT      O13    2 C6   H13
CONECT      C2     4 C1   C6   C7   C5
CONECT      C7     4 C2  H7C1 H7C2 H7C3
CONECT      C5     3 C2   C12  H5
CONECT      C12    3 C5   C20  C19
CONECT      C20    4 C12  C27  C26  H20
CONECT      C27    4 C20  O32 H271 H272
CONECT      O32    2 C27  C38
CONECT      C38    4 O32 H381 H382 H383
CONECT      C26    4 C20  C25 H261 H262
CONECT      C25    4 C26  C19 H251 H252
CONECT      C19    4 C12  C25  C15  H19
CONECT      C15    4 C19  C23  C9   H15
CONECT      C23    4 C15 H231 H232 H233
CONECT      C9     4 C15  O16  C3   H9
CONECT      O16    2 C9   H16
CONECT      C3     4 C1   C9   O8   H3
CONECT      O8     2 C3   C14
CONECT      C14    4 O8   O22  C21  H14
CONECT      O22    2 C14  C30
CONECT      C30    4 O22  C33  C35  H30
CONECT      C33    4 C30  O39  C28  H33
CONECT      O39    2 C33  H39
CONECT      C28    4 C33  O34  C21  H28
CONECT      O34    2 C28  C40
CONECT      C40    3 O34  O43  C42
CONECT      O43    1 C40
CONECT      C42    4 C40 H421 H422 H423
CONECT      C21    4 C14  C28  O29  H21
CONECT      O29    2 C21  H29
CONECT      C35    4 C30  O41 H351 H352
CONECT      O41    2 C35  C44
CONECT      C44    4 O41  C47  C46  C45
CONECT      C47    4 C44 H471 H472 H473
CONECT      C46    4 C44 H461 H462 H463
CONECT      C45    3 C44  C48  H45
CONECT      C48    3 C45 H481 H482
CONECT      H11    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H13    1 O13
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H9     1 C9
CONECT      H16    1 O16
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H39    1 O39
CONECT      H28    1 C28
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H21    1 C21
CONECT      H29    1 O29
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H45    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    FSC            104
HETNAM     FSC FUSICOCCIN
FORMUL      FSC    C36 H56 O12

RESIDUE   FSE     31
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C5   C9   C4
CONECT      C9     3 C10  C8   O1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   O7
CONECT      C4     3 C10  C3   O4
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1'  O1
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  O4'
CONECT      C3'    3 C4'  C2'  O3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O1     2 C9   C2
CONECT      O4     1 C4
CONECT      O3'    2 C3'  H3'
CONECT      O4'    2 C4'  H4'
CONECT      O3     2 C3   HO3
CONECT      O7     2 C7   HO7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H2'    1 C2'
CONECT      H3'    1 O3'
CONECT      H4'    1 O4'
CONECT      HO3    1 O3
CONECT      HO7    1 O7
END   
HET    FSE             31
HETSYN     FSE Fisetin, 2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROM
HETSYN   2 FSE EN-4-ONE
HETNAM     FSE 3,7,3',4'-TETRAHYDROXYFLAVONE
FORMUL      FSE    C15 H10 O6

RESIDUE   FSF      7
CONECT      FE5    4 FE6  O10  S5   S6
CONECT      FE6    3 FE5  S5   S6
CONECT      FE7    2 FE8  O10
CONECT      FE8    2 FE7  S6
CONECT      O10    2 FE5  FE7
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
END   
HET    FSF              7
HETNAM     FSF 4FE-2S-O HYBRID CLUSTER
FORMUL      FSF    Fe4 O1 S2

RESIDUE   FSG     15
CONECT      O1P    1 P
CONECT      P      4 O1P  O3P  O2P  C1
CONECT      O3P    2 P   HO3P
CONECT      O2P    2 P   HO2P
CONECT      C1     4 P    F    C2   H1
CONECT      F      1 C1
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   O3   HN3
CONECT      O3     2 N3   HO3
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
END   
HET    FSG             15
HETNAM     FSG [(1S)-1-FLUORO-2-(HYDROXYAMINO)-2-OXOETHYL]PHOSPHONIC A
HETNAM   2 FSG CID
FORMUL      FSG    C2 H5 F1 N1 O5 P1

RESIDUE   FSH     89
CONECT      O5B    2 C5B  PA
CONECT      C5B    4 O5B  C4B  H5B H5BA
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      O10    1 C10
CONECT      N1     3 C2   C4X  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4X
CONECT      O4     1 C4
CONECT      C4X    4 N1   C4   N5   C10
CONECT      N5     3 C4X  C5X  HN5
CONECT      C5X    3 N5   C6   C9A
CONECT      C6     3 C5X  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5X  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 O10  C4X  N10
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      PA     4 O5B  O1A  O2A  O3P
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3P    2 P    PA
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO1A    1 O1A
CONECT      H8A    1 C8A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HO2P    1 O2P
END   
HET    FSH             89
HETNAM     FSH 
(2R,3S,4S)-5-[(4R)-6',7'-dimethyl-2,3',5-trioxo-1'H-sp
HETNAM   2 FSH iro[imidazolidine-4,2'-quinoxalin]-4'(3'H)-yl]-2,3,4-tr
HETNAM   3 FSH ihydroxypentyl-adenosine diphosphate 
FORMUL      FSH    C27 H35 N9 O16 P2

RESIDUE   FSI     40
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1A  O1B
CONECT      F1     1 C3
CONECT      C2     4 O2   C1   C3   O6
CONECT      C3     4 F1   C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HO1B    1 O1B
END   
HET    FSI             40
HETSYN     FSI 3-FLUOROSIALIC ACID
HETNAM     FSI 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-
HETNAM   2 FSI manno-non-2-ulopyranosonic acid
FORMUL      FSI    C11 H18 F1 N1 O9

RESIDUE   FSK     29
CONECT      N1     3 C6   C1   C5
CONECT      C6     4 N1   H1   H2   H3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H4
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H5   H6   H7
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H8
CONECT      C12    3 C11  C14  C13
CONECT      C14    4 C12  F    H9   H10
CONECT      C13    4 C12  O3   H11  H12
CONECT      F      1 C14
CONECT      O3     2 C13  H13
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C11
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 O3
END   
HET    FSK             29
HETNAM     FSK 6-[(1Z)-3-fluoro-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-d
HETNAM   2 FSK imethylpyrimidine-2,4(1H,3H)-dione
FORMUL      FSK    C10 H13 F1 N2 O3

RESIDUE   FSM     57
CONECT      C2A    4 C3A  N2A  C1   HAA
CONECT      C3A    4 C2A  C4A  O3A  HAB
CONECT      C4A    4 C3A  C5A  O4A  HAD
CONECT      C5A    4 C4A  C6A  O5A  HAF
CONECT      C6A    4 C5A  O6A HAA1 HAA2
CONECT      C7A    3 C8A  N2A  O7A
CONECT      C8A    4 C7A HA'1 HA'2 HA'3
CONECT      N2A    3 C2A  C7A  HA'
CONECT      O1A    2 C4B  HAH
CONECT      O3A    2 C3A  HAC
CONECT      O4A    2 C4A  HAE
CONECT      O5A    2 C5A  C1
CONECT      C1     4 C2A  O5A  O3B  H1
CONECT      O6A    2 C6A  HAG
CONECT      O7A    1 C7A
CONECT      C1B    4 C2B  O1B  O5B  HBE
CONECT      C2B    4 C1B  C3B  N2B  HBB
CONECT      C3B    4 C2B  C4B  O3B  HB'
CONECT      C4B    4 O1A  C3B  C5B  HBA
CONECT      C5B    4 C4B  C6B  O5B  HBC
CONECT      C6B    4 C5B  O6B HB'1 HB'2
CONECT      C7B    3 C8B  N2B  O7B
CONECT      C8B    4 C7B HBA1 HBA2 HBA3
CONECT      N2B    3 C2B  C7B  HBG
CONECT      O1B    2 C1B  HBF
CONECT      O3B    2 C1   C3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  HBD
CONECT      O7B    1 C7B
CONECT      HAA    1 C2A
CONECT      HAB    1 C3A
CONECT      HAD    1 C4A
CONECT      HAF    1 C5A
CONECT     HAA1    1 C6A
CONECT     HAA2    1 C6A
CONECT     HA'1    1 C8A
CONECT     HA'2    1 C8A
CONECT     HA'3    1 C8A
CONECT      HA'    1 N2A
CONECT      HAH    1 O1A
CONECT      HAC    1 O3A
CONECT      HAE    1 O4A
CONECT      H1     1 C1
CONECT      HAG    1 O6A
CONECT      HBE    1 C1B
CONECT      HBB    1 C2B
CONECT      HB'    1 C3B
CONECT      HBA    1 C4B
CONECT      HBC    1 C5B
CONECT     HB'1    1 C6B
CONECT     HB'2    1 C6B
CONECT     HBA1    1 C8B
CONECT     HBA2    1 C8B
CONECT     HBA3    1 C8B
CONECT      HBG    1 N2B
CONECT      HBF    1 O1B
CONECT      HBD    1 O6B
END   
HET    FSM             57
HETSYN     FSM 2-(ACETYLAMINO)-3-O-[2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GA
HETSYN   2 FSM LACTOPYRANOSYL]-2-DEOXY-BETA-L-GALACTOPYRANOSE
HETNAM     FSM FORSMANN ANTIGEN
FORMUL      FSM    C16 H28 N2 O11

RESIDUE   FSN     54
CONECT      O21    1 C20
CONECT      C20    3 O21  N19  C22
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  F29  C26
CONECT      F29    1 C30
CONECT      C26    3 C30  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C17    3 N19  O18  C16
CONECT      O18    1 C17
CONECT      C16    4 C17  C15  C22  H16
CONECT      C15    4 C16  N11  C14  H15
CONECT      N11    3 C15  C12  C10
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C15  C13 H141 H142
CONECT      C10    4 N11  C7   C22  H10
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C4   N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     3 C3  HN21 HN22
CONECT      C22    4 C20  C16  C10  H22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H22    1 C22
END   
HET    FSN             54
HETNAM     FSN (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEA
HETNAM   2 FSN CAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE
FORMUL      FSN    C23 H24 F1 N4 O2 1+

RESIDUE   FSO     10
CONECT      FE5    4 FE8  S5   S6   O10
CONECT      FE6    4 FE8  S5   S6   O8
CONECT      FE7    2 O9   O10
CONECT      S5     2 FE5  FE6
CONECT      S6     3 FE5  FE6  FE8
CONECT      S7     1 FE8
CONECT      O8     2 FE6  FE8
CONECT      O9     2 FE7  FE8
CONECT      O10    2 FE5  FE7
END   
HET    FSO             10
HETNAM     FSO IRON/SULFUR/OXYGEN HYBRID CLUSTER
FORMUL      FSO    Fe4 O3 S3

RESIDUE   FSP     61
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C23  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  C12  C20  C22
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    4 C11  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C11  C21 H221 H222
CONECT      C25    3 O26  N27  C23
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  H27
CONECT      C28    3 N27  C29  N32
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  N32
CONECT      N32    3 C28  N31  H32
CONECT      C23    3 C5   C25  O24
CONECT      O24    1 C23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 N32
END   
HET    FSP             61
HETNAM     FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYR
HETNAM   2 FSP AZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE
FORMUL      FSP    C23 H29 F1 N4 O4

RESIDUE   FSS     60
CONECT      N3     2 C4   C8
CONECT      C4     3 N3   N38  N5
CONECT      C6     3 C7   N5   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 N3   C7   N9
CONECT      C10    3 N9   O34  N11
CONECT      C15    3 C14 CL36  C16
CONECT      C17    3 C16  C18  H17
CONECT      C22    3 N38  C23  C27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  C27  H26
CONECT      N38    3 C4   C22 HN38
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  O28
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  N30  H29 H29A
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C31    4 N30  C34  H31 H31A
CONECT      C34    4 C31  H34 H34A H34B
CONECT      C27    3 C22  C26  H27
CONECT      N5     2 C4   C6
CONECT      N9     3 C8   C10  C37
CONECT      C37    4 N9   H37 H37A H37B
CONECT      O34    1 C10
CONECT      N11    3 C10  C14  C12
CONECT      C14    3 C15  N11  C19
CONECT     CL36    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18 CL35
CONECT     CL35    1 C19
CONECT      C12    4 C7   N11  H12 H12A
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN38    1 N38
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H27    1 C27
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    FSS             60
HETNAM     FSS 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phe
HETNAM   2 FSS nyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin
HETNAM   3 FSS -2(1H)-one
FORMUL      FSS    C24 H26 Cl2 N6 O2

RESIDUE   FST     35
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     3 C1   O3   C4
CONECT      O3     1 S2
CONECT      C4     3 S2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      O10    2 C7   P11
CONECT      P11    4 O10  S12  O13  O16
CONECT      S12    1 P11
CONECT      O13    2 P11  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      O16    2 P11  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1B    1 C1
END   
HET    FST             35
HETSYN     FST Fensulfothion
HETNAM     FST O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorot
HETNAM   2 FST hioate
FORMUL      FST    C11 H17 O4 P1 S2

RESIDUE   FSX     10
CONECT      FE1    4 FE3  S2   S3   O12
CONECT      FE2    3 O1   O24  O12
CONECT      FE4    4 FE3  S3   S4   O24
CONECT      O1     1 FE2
CONECT      S2     2 FE1  FE3
CONECT      S3     3 FE1  FE3  FE4
CONECT      S4     2 FE3  FE4
CONECT      O24    2 FE2  FE4
CONECT      O12    2 FE1  FE2
END   
HET    FSX             10
HETSYN     FSX FE4-S3-O3 CLUSTER
HETNAM     FSX BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS
HETNAM   2 FSX (CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)
FORMUL      FSX    Fe4 O3 S3

RESIDUE   FT0     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C4   O15  H14
CONECT      O15    1 C14
CONECT      O16    2 C2  HO16
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO16    1 O16
END   
HET    FT0             26
HETNAM     FT0 3-hydroxy-4-phenoxybenzaldehyde
FORMUL      FT0    C13 H10 O3

RESIDUE   FT1     26
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  CL9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C4   O15  H14
CONECT      O15    1 C14
CONECT      CL1    1 C11
CONECT      CL9    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO18    1 O18
END   
HET    FT1             26
HETNAM     FT1 4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde
FORMUL      FT1    C13 H8 Cl2 O3

RESIDUE   FT2     27
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4  CL15  H14 H14A
CONECT     CL15    1 C14
CONECT     CL16    1 C11
CONECT     CL17    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO18    1 O18
END   
HET    FT2             27
HETNAM     FT2 5-(chloromethyl)-2-(2,4-dichlorophenoxy)phenol
FORMUL      FT2    C13 H9 Cl3 O2

RESIDUE   FT3     28
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C4   O15  H14 H14A
CONECT      O15    2 C14 HO15
CONECT     CL16    1 C11
CONECT     CL17    1 C9
CONECT      O18    2 C2  HO18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO15    1 O15
CONECT     HO18    1 O18
END   
HET    FT3             28
HETNAM     FT3 2-(2,4-dichlorophenoxy)-5-(hydroxymethyl)phenol
FORMUL      FT3    C13 H10 Cl2 O3

RESIDUE   FT6     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  FAP  CZ3
CONECT      FAP    1 CH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    FT6             27
HETSYN     FT6 (S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID
HETNAM     FT6 6-FLUORO-L-TRYPTOPHAN
FORMUL      FT6    C11 H11 F1 N2 O2

RESIDUE   FTA     36
CONECT      N8     3 C24  C7   H8
CONECT      C24    3 N8   C26  C27
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C29  H30
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C24  C29  H27
CONECT      C7     3 N8   C6   C5
CONECT      C6     3 C7   C4   H6
CONECT      C4     3 C6   C2   H4
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C5   C2   H3
CONECT      C2     3 C4   C3   N1
CONECT      N1     3 C2   C17  H1
CONECT      C17    3 N1   C14  H17
CONECT      C14    3 C17  C18  C13
CONECT      C18    2 C14  N21
CONECT      N21    1 C18
CONECT      C13    3 C14  N15  N16
CONECT      N15    2 C13  N19
CONECT      N19    3 N15  N20  H19
CONECT      N20    2 N19  N16
CONECT      N16    2 C13  N20
CONECT      H8     1 N8
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT      H19    1 N19
END   
HET    FTA             36
HETNAM     FTA 3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRY
HETNAM   2 FTA LONITRILE
FORMUL      FTA    C16 H13 N7

RESIDUE   FTB     60
CONECT      O33    1 C32
CONECT      C32    3 O33  C34  N31
CONECT      C34    4 C32 H341 H342 H343
CONECT      N31    3 C32  C28  H31
CONECT      C28    3 N31  C29  C27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C30  C26  C24
CONECT      C24    4 C25  C1  H241 H242
CONECT      C1     3 C24  N2   N5
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N6   C4
CONECT      N6     3 C3   C12  C7
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C4     3 C3   N5   C9
CONECT      N5     3 C1   C4   HN5
CONECT      C9     3 C4   O10  N8
CONECT      O10    1 C9
CONECT      N8     3 C9   C7   C16
CONECT      C7     3 N6   N8   O11
CONECT      O11    1 C7
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F
CONECT      F      1 C22
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H31    1 N31
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN5    1 N5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    FTB             60
HETSYN     FTB 1-(2-FLUOROBENZYL)-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-X
HETSYN   2 FTB ANTHINE
HETNAM     FTB N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETR
HETNAM   2 FTB AHYDRO-1H-PURIN-8-YLMETHYL]-PHENYL}-ACETAMIDE
FORMUL      FTB    C25 H26 F1 N5 O3

RESIDUE   FTC     39
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C4
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    FTC             39
HETNAM     FTC N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PY
HETNAM   2 FTC RIDYL]-THIOUREA
FORMUL      FTC    C15 H16 Cl1 F1 N4 O1 S1

RESIDUE   FTE     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N13    2 C2   C15
CONECT      C15    2 N13  S17
CONECT      S17    1 C15
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FTE             14
HETSYN     FTE isothiocyanatobenzene
HETNAM     FTE phenylisothiocyanate
FORMUL      FTE    C7 H5 N1 S1

RESIDUE   FTH     66
CONECT      C1     4 N2  HC11 HC1A HC1B
CONECT      N2     3 C1   C3   C6
CONECT      C3     3 N2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 N2   C5   C7
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N9   C19  HC8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13 HC12
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15  C17
CONECT      C15    2 C14  N16
CONECT      N16    1 C15
CONECT      C17    3 C14  C18 HC17
CONECT      C18    3 C11  C17 HC18
CONECT      C19    3 C8   O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C37
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 N21  C25 H261 H262
CONECT      C27    3 C25  C28  C36
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C30 HC29
CONECT      C30    3 C29  C31 HC30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C27  C31  C35
CONECT      C37    2 C24  N38
CONECT      N38    1 C37
CONECT     HC11    1 C1
CONECT     HC1A    1 C1
CONECT     HC1B    1 C1
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC30    1 C30
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
END   
HET    FTH             66
HETNAM     FTH 1-[2-(4-CYANO-BENZYLAMINO)-3-(3-METHYL-3H-IMIDAZOL-4-YL
HETNAM   2 FTH )-PROPIONYL]-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRID
HETNAM   3 FTH INE-4-CARBONITRILE
FORMUL      FTH    C31 H28 N6 O1

RESIDUE   FTI     58
CONECT      C1     4 C2   C28 HC1A HC12
CONECT      C2     4 C1   N1  HC2A HC22
CONECT      N1     3 C2   C3   C12
CONECT      C3     4 N1   C4  HC31 HC32
CONECT      C4     3 C3   C5   C28
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9  HC10
CONECT      C11    3 C7   C14 HC11
CONECT      C12    3 N1   C20  O1
CONECT      C13    3 C6   C15 HC13
CONECT      C14    3 C11  C15 HC14
CONECT      C15    3 C13  C14 HC15
CONECT      C16    4 N3   C22 H161 H162
CONECT      N2     2 C17  C19
CONECT      C17    3 N2   N3  HC17
CONECT      N3     3 C16  C17  C18
CONECT      C18    3 N3   C19  C20
CONECT      C19    3 N2   C18 HC19
CONECT      C20    4 C12  C18 H201 H202
CONECT      C21    3 C22  C26 HC21
CONECT      C22    3 C16  C21  C23
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25 HC26
CONECT      C27    2 C25  N4
CONECT      N4     1 C27
CONECT      C28    3 C1   C4   C29
CONECT      O1     1 C12
CONECT      C29    2 C28  N5
CONECT      N5     1 C29
CONECT     HC1A    1 C1
CONECT     HC12    1 C1
CONECT     HC2A    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC17    1 C17
CONECT     HC19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HC21    1 C21
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT     HC26    1 C26
END   
HET    FTI             58
HETNAM     FTI 1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NA
HETNAM   2 FTI PHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRIL
HETNAM   3 FTI E
FORMUL      FTI    C29 H23 N5 O1

RESIDUE   FTK     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     3 C8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
END   
HET    FTK             27
HETNAM     FTK 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione
FORMUL      FTK    C12 H9 F3 O3

RESIDUE   FTL     58
CONECT      C8     4 N2   C11 HC81 HC82
CONECT      N2     3 C8   C40  C18
CONECT      C40    3 N2   C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C40  C46 HC47
CONECT      C51    3 C46  C52  C56
CONECT      C52    3 C51  C53  C2
CONECT      C53    3 C52  C54  C7
CONECT      C54    3 C53  C55 HC54
CONECT      C55    3 C54  C56 HC55
CONECT      C56    3 C51  C55 HC56
CONECT      C65    2 C45  N1
CONECT      C7     3 C53  C3   HC7
CONECT      N1     1 C65
CONECT      C2     3 C52  C4   HC2
CONECT      C3     3 C7   C4   HC3
CONECT      C4     3 C2   C3   HC4
CONECT      N3     2 C10  C5
CONECT      C10    3 N3   C12 HC10
CONECT      C12    3 C10  N4   C18
CONECT      N4     3 C12  C5   C15
CONECT      C5     3 N3   N4   HC5
CONECT      C15    4 N4  H151 H152 H153
CONECT      C16    3 C11  C6  HC16
CONECT      C11    3 C8   C16  C13
CONECT      C13    3 C11  C14 HC13
CONECT      C14    3 C13  C17  C9
CONECT      C17    3 C14  C6  HC17
CONECT      C6     3 C16  C17  HC6
CONECT      C9     2 C14  N5
CONECT      N5     1 C9
CONECT      C18    4 N2   C12 H181 H182
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC47    1 C47
CONECT     HC54    1 C54
CONECT     HC55    1 C55
CONECT     HC56    1 C56
CONECT      HC7    1 C7
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC10    1 C10
CONECT      HC5    1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC16    1 C16
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT      HC6    1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    FTL             58
HETNAM     FTL 4-[(3-CYANO-BENZYL)-(3-METHYL-3H-IMIDAZOL-4-YLMETHYL)-A
HETNAM   2 FTL MINO]-2-NAPHTHALEN-1-YL-BENZONITRILE
FORMUL      FTL    C30 H23 N5

RESIDUE   FTN     39
CONECT      N      3 C8   C9   HN
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O1   C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O2   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    FTN             39
HETSYN     FTN N-(3-Isopropoxy-phenyl)-2-trifluoromethylbenzamide
HETNAM     FTN N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)benzami
HETNAM   2 FTN de
FORMUL      FTN    C17 H16 F3 N1 O2

RESIDUE   FTP     38
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   S1   H21
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H21    1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    FTP             38
HETSYN     FTP TRIFLUORO-THIAMIN PHOSPHATE
HETNAM     FTP 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-ME
HETNAM   2 FTP THYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM
FORMUL      FTP    C12 H13 F3 N4 O4 P1 S1 1-

RESIDUE   FTR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  F    CH2
CONECT      F      1 CZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    FTR             27
HETNAM     FTR FLUOROTRYPTOPHANE
FORMUL      FTR    C11 H11 F1 N2 O2

RESIDUE   FTS     38
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C1   C9
CONECT      C1     4 C8   N1   H11  H12
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    4 C2   F4  H101 H102
CONECT      F4     1 C10
CONECT      C3     4 C2   C9   H31  H32
CONECT      C9     3 C8   C3   C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   S1
CONECT      S1     4 C6   O1   O2   N2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N2     3 S1   C11  HN2
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  F1   F2   F3
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      H7     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    FTS             38
HETSYN     FTS 3(R)-FLUOROMETHYL 7-TRIFLOUROPROPYLSULFONAMIDE 1,2,3,4-
HETSYN   2 FTS TETRAHYDROISOQUINOLINE
HETNAM     FTS (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4
HETNAM   2 FTS -TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
FORMUL      FTS    C13 H16 F4 N2 O2 S1

RESIDUE   FTT     45
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O2     1 C1
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    FTT             45
HETSYN     FTT 3-HYDROXY-MYRISTIC ACID
HETNAM     FTT 3-HYDROXY-TETRADECANOIC ACID
FORMUL      FTT    C14 H28 O3

RESIDUE   FTY     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  C1
CONECT      C1     4 CZ   F1   F2   P
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    FTY             31
HETNAM     FTY DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE
FORMUL      FTY    C10 H12 F2 N1 O5 P1

RESIDUE   FU1     13
CONECT      O1     2 C4   C5
CONECT      C2     4 C3   C4   H2   H2A
CONECT      C3     4 C2   C5   H3   H3A
CONECT      C4     4 O1   C2   H4   H4A
CONECT      C5     4 O1   C3   H5   H5A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
END   
HET    FU1             13
HETNAM     FU1 tetrahydrofuran
FORMUL      FU1    C4 H8 O1

RESIDUE   FU2     11
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FU2             11
HETNAM     FU2 FURFURAL
FORMUL      FU2    C5 H4 O2

RESIDUE   FU3     55
CONECT      C1     3 C11  C12  H1
CONECT      C2     3 C11  C13  H2
CONECT      C3     4 C4   C5   H3   H3A
CONECT      C4     4 C3   C19  H4   H4A
CONECT      C5     4 C3   C19  H5   H5A
CONECT      C6     4 C14  N26  H6   H21
CONECT      C7     4 C15  N26  H7   H22
CONECT      C8     4 C9   C10  H8   H8A
CONECT      C9     4 C8   C21  H9   H9A
CONECT      C10    4 C8   O28  H10 H10A
CONECT      C11    3 C1   C2  CL32
CONECT      C12    3 C1   C16  O28
CONECT      C13    3 C2   C16 CL33
CONECT      C14    3 C6   C15  C17
CONECT      C15    3 C7   C14  N23
CONECT      C16    3 C12  C13  C17
CONECT      C17    3 C14  C16  N24
CONECT      C18    3 N22  N23  N24
CONECT      C19    4 C4   C5   N25  H19
CONECT      C20    3 N25  N26  O27
CONECT      C21    4 C9   F29  F30  F31
CONECT      N22    3 C18 HN22 HN2A
CONECT      N23    2 C15  C18
CONECT      N24    2 C17  C18
CONECT      N25    3 C19  C20 HN25
CONECT      N26    3 C6   C7   C20
CONECT      O27    1 C20
CONECT      O28    2 C10  C12
CONECT      F29    1 C21
CONECT      F30    1 C21
CONECT      F31    1 C21
CONECT     CL32    1 C11
CONECT     CL33    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN25    1 N25
CONECT      H21    1 C6
CONECT      H22    1 C7
END   
HET    FU3             55
HETNAM     FU3 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluoro
HETNAM   2 FU3 butoxy)phenyl]-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-
HETNAM   3 FU3 6-carboxamide
FORMUL      FU3    C21 H22 Cl2 F3 N5 O2

RESIDUE   FU4     22
CONECT      C1     4 C2   O5  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
END   
HET    FU4             22
HETNAM     FU4 2,6-ANHYDRO-1-DEOXY-D-GALACTITOL
FORMUL      FU4    C6 H12 O4

RESIDUE   FU5     38
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   O8
CONECT      C4     3 C1   C9  CL10
CONECT      C5     3 C2   C11  H5
CONECT      N6     2 C2   C12
CONECT      C7     3 C3   C13  H7
CONECT      O8     2 C3   C14
CONECT      C9     3 C4   C13  H9
CONECT     CL10    1 C4
CONECT      C11    3 C5   N15  C16
CONECT      C12    3 N6   N15  N17
CONECT      C13    3 C7   C9   H13
CONECT      C14    4 O8   C18  H14 H14A
CONECT      N15    2 C11  C12
CONECT      C16    4 C11  H16 H16A H16B
CONECT      N17    3 C12 HN17 HN1A
CONECT      C18    4 C14  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    FU5             38
HETNAM     FU5 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpy
HETNAM   2 FU5 rimidin-2-amine
FORMUL      FU5    C15 H15 Cl1 F3 N3 O1

RESIDUE   FU7     55
CONECT      C1     3 C2   C6   C12
CONECT      F1     1 C20
CONECT      N1     3 C8   C9   C13
CONECT      O1     1 C13
CONECT      CL1    1 C6
CONECT      C2     3 C1   O2   C3
CONECT      F2     1 C20
CONECT      N2     2 C10  C11
CONECT      O2     2 C2   C14
CONECT      CL2    1 C4
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C11  C12
CONECT      C4     3 CL2  C3   C5
CONECT      N4     3 C11  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C13  C19  HN5
CONECT      C6     3 C1   CL1  C5
CONECT      N6     3 N7   C15  C16
CONECT      C7     3 C8   C10  C12
CONECT      N7     2 N6   C18
CONECT      C8     4 N1   C7   H8   H20
CONECT      C9     4 N1   C10  H9  H211
CONECT      C10    3 N2   C7   C9
CONECT      C11    3 N2   N3   N4
CONECT      C12    3 C1   N3   C7
CONECT      C13    3 N1   O1   N5
CONECT      C14    4 O2   C15  H14 H14A
CONECT      C15    4 N6   C14  H15 H15A
CONECT      C16    3 N6   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N7   C17  H18
CONECT      C19    4 N5   C20  H19 H19A
CONECT      C20    4 F1   F2   C19  C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C8
CONECT     H211    1 C9
END   
HET    FU7             55
HETNAM     FU7 2-amino-4-{2,4-dichloro-6-[2-(1H-pyrazol-1-yl)ethoxy]ph
HETNAM   2 FU7 enyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4
HETNAM   3 FU7 -d]pyrimidine-6-carboxamide
FORMUL      FU7    C21 H21 Cl2 F2 N7 O2

RESIDUE   FU9     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAT
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAZ
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 N1   C5   H6
CONECT      OAA    2 CAU HOAA
CONECT      OAB    1 CAU
CONECT      FAC    1 CBF
CONECT      FAD    1 CBF
CONECT      FAE    1 CBF
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAV  HAG
CONECT      CAH    3 CAF  CAX  HAH
CONECT      CAI    3 CAJ  CAW  HAI
CONECT      CAJ    3 CAI  CBB  HAJ
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    3 CAW  CBA  HAM
CONECT      CAN    4 CAO  CBE  HAN HANA
CONECT      CAO    4 CAN  CBE  HAO HAOA
CONECT      NAQ    2 CAZ  CBA
CONECT      NAS    3 CAV  CAZ HNAS
CONECT      NAT    3 C2   CBE HNAT
CONECT      CAU    3 OAA  OAB  CAW
CONECT      CAV    3 CAG  CAL  NAS
CONECT      CAW    3 CAI  CAM  CAU
CONECT      CAX    3 CAH  CAL  CBF
CONECT      CAZ    3 C4   NAQ  NAS
CONECT      CBA    3 CAM  NAQ  CBB
CONECT      CBB    3 C5   CAJ  CBA
CONECT      CBE    4 CAN  CAO  NAT  HBE
CONECT      CBF    4 FAC  FAD  FAE  CAX
CONECT      H6     1 C6
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
CONECT      HBE    1 CBE
END   
HET    FU9             48
HETSYN     FU9 CX-5279
HETNAM     FU9 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amin
HETNAM   2 FU9 o}pyrimido[4,5-c]quinoline-8-carboxylic acid
FORMUL      FU9    C22 H16 F3 N5 O2

RESIDUE   FUA     85
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O6   H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  C20
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O1   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C8   C13  C15  C21
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O2   H16
CONECT      C17    3 C13  C16  C22
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 C14 H211 H212 H213
CONECT      C22    3 C17  C23  C29
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C26 H281 H282 H283
CONECT      C29    3 C22  O4   O5
CONECT      C31    3 C32  O2   O3
CONECT      C32    4 C31 H321 H322 H323
CONECT      O1     2 C11  HO1
CONECT      O2     2 C16  C31
CONECT      O3     1 C31
CONECT      O4     1 C29
CONECT      O5     2 C29  HO5
CONECT      O6     2 C3   HO6
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    FUA             85
HETNAM     FUA FUSIDIC ACID
FORMUL      FUA    C31 H48 O6

RESIDUE   FUB     20
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    FUB             20
HETNAM     FUB beta-L-arabinofuranose
FORMUL      FUB    C5 H10 O5

RESIDUE   FUC     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    FUC             23
HETNAM     FUC ALPHA-L-FUCOSE
FORMUL      FUC    C6 H12 O5

RESIDUE   FUD     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    FUD             24
HETNAM     FUD D-fructose
FORMUL      FUD    C6 H12 O6

RESIDUE   FUF     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   HA
CONECT      F2     1 C2
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      HA     1 O1
CONECT      HB     1 O3
CONECT      HC     1 O4
END   
HET    FUF             22
HETSYN     FUF 2,6-DIDEOXY-2-FLUORO-BETA-L-LYXO-HEXOPYRANOSE
HETNAM     FUF 2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE
FORMUL      FUF    C6 H11 F1 O4

RESIDUE   FUG     69
CONECT      C5     4 C4   C6   H51  H52
CONECT      C4     4 C5   C3   O41  H4
CONECT      C3     4 C4   C2   O31  H3
CONECT      C2     4 C3   C1   C21  H2
CONECT      C1     4 C2   C6   O11  C11
CONECT      C6     4 C5   C1   H61  H62
CONECT      O11    2 C1   HOB
CONECT      C11    4 C1  H111 H112 H113
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21 H2A1 H2A2 H2A3
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25 H2B1 H2B2 H2B3
CONECT      C2C    4 C25 H2C1 H2C2 H2C3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H311 H312 H313
CONECT      O41    2 C4   C41
CONECT      C41    3 O41  O4A  C42
CONECT      O4A    1 C41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C4A  H49
CONECT      C4A    3 C49  O4B  O4C
CONECT      O4B    2 C4A HOB4
CONECT      O4C    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HOB    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2C3    1 C2C
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HOB4    1 O4B
END   
HET    FUG             69
HETNAM     FUG FUMAGILLIN
FORMUL      FUG    C26 H36 O7

RESIDUE   FUL     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
END   
HET    FUL             23
HETSYN     FUL 6-DEOXY-BETA-L-GALACTOSE
HETNAM     FUL BETA-L-FUCOSE
FORMUL      FUL    C6 H12 O5

RESIDUE   FUM     12
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
END   
HET    FUM             12
HETNAM     FUM FUMARIC ACID
FORMUL      FUM    C4 H4 O4

RESIDUE   FUN     32
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C11
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   C10
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O3   H9
CONECT      O3     2 C6   C9
CONECT      C10    3 C4   C11  C12
CONECT      C11    3 C1   C10  H11
CONECT      C12    3 C10  O4   O5
CONECT      O4     2 C12  HO4
CONECT      O5     1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO4    1 O4
END   
HET    FUN             32
HETSYN     FUN Furosemide
HETNAM     FUN 5-(AMINOSULFONYL)-4-CHLORO-2-[(2-FURYLMETHYL)AMINO]BENZ
HETNAM   2 FUN OIC ACID
FORMUL      FUN    C12 H11 Cl1 N2 O5 S1

RESIDUE   FUP     37
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  F3'  C2'  H3'
CONECT      F3'    1 C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    FUP             37
HETSYN     FUP FUDP
HETNAM     FUP 2',3'-DIDEOXY-3'-FLUORO-URIDIDINE-5'-DIPHOSPHATE
FORMUL      FUP    C9 H13 F1 N2 O10 P2

RESIDUE   FUR     21
CONECT      O3     1 N1
CONECT      N1     3 O3   O2   C1
CONECT      O2     1 N1
CONECT      C1     3 N1   O1   C2
CONECT      O1     2 C1   C4
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   N2   H5
CONECT      N2     2 C5   N3
CONECT      N3     3 N2   C8   C6
CONECT      C8     3 N3   O5   O4
CONECT      O5     1 C8
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   O4   H7
CONECT      O4     2 C8   C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    FUR             21
HETNAM     FUR Furazolidone
FORMUL      FUR    C8 H5 N3 O5

RESIDUE   FUU     40
CONECT      CAI    3 CAD  CAY  H1
CONECT      CAD    3 CAI  CAF  H2
CONECT      CAF    3 CAD  OAR  H3
CONECT      OAR    2 CAF  CAY
CONECT      CAY    3 CAI  OAR  CAZ
CONECT      CAZ    3 CAY  OAS  NAN
CONECT      OAS    2 CAZ  CAX
CONECT      NAN    2 CAZ  NAM
CONECT      NAM    2 NAN  CAX
CONECT      CAX    3 OAS  NAM  NAP
CONECT      NAP    3 CAX  CAU  H4
CONECT      CAU    3 NAP  OAB  NAO
CONECT      OAB    1 CAU
CONECT      NAO    3 CAU  CAK  H5
CONECT      CAK    4 NAO  CAV  H6   H7
CONECT      CAV    3 CAK  CAJ  CAG
CONECT      CAJ    3 CAV  CAW  H8
CONECT      CAG    3 CAV  CAE  H9
CONECT      CAE    3 CAG  CAH  H10
CONECT      CAH    3 CAE  CAW  H11
CONECT      CAW    3 CAJ  CAH  OAQ
CONECT      OAQ    2 CAW  CAL
CONECT      CAL    4 OAQ  CAT  H12  H13
CONECT      CAT    3 CAL  OAC  OAA
CONECT      OAC    1 CAT
CONECT      OAA    2 CAT  H14
CONECT      H1     1 CAI
CONECT      H2     1 CAD
CONECT      H3     1 CAF
CONECT      H4     1 NAP
CONECT      H5     1 NAO
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAJ
CONECT      H9     1 CAG
CONECT      H10    1 CAE
CONECT      H11    1 CAH
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 OAA
END   
HET    FUU             40
HETNAM     FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)me
HETNAM   2 FUU thyl)phenoxy)acetic acid
FORMUL      FUU    C16 H14 N4 O6

RESIDUE   FUX     15
CONECT      C1     3 C2   OXT  H1
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   HO8
CONECT      OXT    1 C1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO8    1 O8
END   
HET    FUX             15
HETNAM     FUX 5-HYDROXYMETHYL-FURFURAL
FORMUL      FUX    C6 H6 O3

RESIDUE   FUY     25
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     2 C1   N2
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 N1   N3
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 N2   HN3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    FUY             25
HETSYN     FUY IMINO-[(2S,3S,4R,5S,6S)-3,4,5-TRIHYDROXY-6-METHYL-OXAN-
HETSYN   2 FUY 2-YL]IMINO-AZANIUM
HETNAM     FUY BETA-L-FUCOSYL-AZIDE
FORMUL      FUY    C6 H12 N3 O4 1+

RESIDUE   FUZ     27
CONECT      OAA    1 CAM
CONECT      OAB    2 CAM HOAB
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  OAL  HAF
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAH    3 CAC  CAO  HAH
CONECT      CAI    3 CAD  CAP  HAI
CONECT      CAJ    4 NAK  CAN  HAJ HAJA
CONECT      NAK    3 CAJ  CAO HNAK
CONECT      OAL    2 CAF  CAN
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAG  CAJ  OAL
CONECT      CAO    3 CAH  NAK  CAP
CONECT      CAP    3 CAI  CAM  CAO
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    FUZ             27
HETNAM     FUZ 2-[(furan-2-ylmethyl)amino]benzoic acid
FORMUL      FUZ    C12 H11 N1 O3

RESIDUE   FV0     41
CONECT      N11    3 C12  C16  H2
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19 HN20  H1
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H2     1 N11
CONECT      H1     1 N20
END   
HET    FV0             41
HETNAM     FV0 (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan
HETNAM   2 FV0 -2-ol
FORMUL      FV0    C14 H24 N2 O1

RESIDUE   FV1     20
CONECT      O      2 C1   C2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      V      4 O1   O2   O3   O2P
CONECT      C1     4 O    P    C2   H1
CONECT      O1     2 V    HO1
CONECT      C2     4 O    C1   C3   H2
CONECT      O2     2 V    HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     1 V
CONECT      O1P    1 P
CONECT      O2P    2 P    V
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT     HO3P    1 O3P
END   
HET    FV1             20
HETNAM     FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kapp
HETNAM   2 FV1 aO}oxovanadium
FORMUL      FV1    C3 H8 O7 P1 V1

RESIDUE   FVA     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    CN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      O1     1 CN
CONECT      CN     3 N    O1   HN
CONECT      HN     1 CN
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    FVA             21
HETNAM     FVA N-formyl-L-valine
FORMUL      FVA    C6 H11 N1 O3

RESIDUE   FVF     76
CONECT      C1     3 O1   OA1  N2
CONECT      O1     1 C1
CONECT      OA1    2 C1   CB1
CONECT      CB1    4 OA1  CG1 HB11 HB21
CONECT      CG1    3 CB1  CDB  CDC
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDC    3 CG1  CEC HD21
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEC    3 CDC  CZ1 HE21
CONECT      CZ1    3 CEB  CEC  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      C2     3 O2   CA2  N3
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CB2    4 CA2  CG2 HB12 HB22
CONECT      CG2    3 CB2  CDL  CDM
CONECT      CDL    3 CG2  CEL HD12
CONECT      CDM    3 CG2  CEM HD22
CONECT      CEL    3 CDL  CZ2 HE12
CONECT      CEM    3 CDM  CZ2 HE22
CONECT      CZ2    3 CEL  CEM  HZ2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  P3   HA3
CONECT      CB3    4 CA3  CGD  CGN  HB3
CONECT      CGD    4 CB3 H113 H123 H133
CONECT      CGN    4 CB3 H213 H223 H233
CONECT      P3     4 CA3  OPV  OPW  OPX
CONECT      OPV    1 P3
CONECT      OPW    2 P3  HOP2
CONECT      OPX    2 P3   CA4
CONECT      CA4    4 OPX  C4   CB4  HA4
CONECT      C4     3 CA4  O4   O11
CONECT      O4     1 C4
CONECT      O11    2 C4  HXT4
CONECT      CB4    4 CA4  CG4 HB14 HB24
CONECT      CG4    3 CB4  CD5  CD6
CONECT      CD5    3 CG4  CE5 HD14
CONECT      CD6    3 CG4  CE6 HD24
CONECT      CE5    3 CD5  CZ4 HE14
CONECT      CE6    3 CD6  CZ4 HE24
CONECT      CZ4    3 CE5  CE6  HZ4
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HD11    1 CDB
CONECT     HD21    1 CDC
CONECT     HE11    1 CEB
CONECT     HE21    1 CEC
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HD12    1 CDL
CONECT     HD22    1 CDM
CONECT     HE12    1 CEL
CONECT     HE22    1 CEM
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     H113    1 CGD
CONECT     H123    1 CGD
CONECT     H133    1 CGD
CONECT     H213    1 CGN
CONECT     H223    1 CGN
CONECT     H233    1 CGN
xxCONECT     HOP2    1 OPW
CONECT      HA4    1 CA4
CONECT     HXT4    1 O11
CONECT     HB14    1 CB4
CONECT     HB24    1 CB4
CONECT     HD14    1 CD5
CONECT     HD24    1 CD6
CONECT     HE14    1 CE5
CONECT     HE24    1 CE6
CONECT      HZ4    1 CZ4
END   
HET    FVF             76
HETNAM     FVF O-((((N-PHENYL-METHOXY-CARBONYL)-PHENYL ALANYL-CARBONYL
HETNAM   2 FVF )AMINO)-ISOBUTYL)HYDROXY PHOSPHINYL)-3-PHENYLACETIC ACI
HETNAM   3 FVF D
FORMUL      FVF    C30 H35 N2 O8 P1

RESIDUE   FVQ     38
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H61C H62C
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N12  H13
CONECT      N12    2 C13  C11
CONECT      C11    3 C10  N12  H11
CONECT      H6     1 O6
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    FVQ             38
HETSYN     FVQ D-MANNOSE ALPHA1O-PROPYNYL PYRIDINE
HETNAM     FVQ 3-pyridin-3-ylprop-2-yn-1-yl alpha-D-mannopyranoside
FORMUL      FVQ    C14 H17 N1 O6

RESIDUE   FVS     88
CONECT      FAE    1 CBM
CONECT      CBM    4 FAE  FAF  FAG  CBO
CONECT      FAF    1 CBM
CONECT      FAG    1 CBM
CONECT      CBO    4 CBM  FAH  FAI  CBA
CONECT      FAH    1 CBO
CONECT      FAI    1 CBO
CONECT      CBA    4 CBO  CAT  H1   H2
CONECT      CAT    4 CBA  CAY  H3   H4
CONECT      CAY    4 CAT  SBI  H5   H6
CONECT      SBI    3 CAY  OAB  CAX
CONECT      OAB    1 SBI
CONECT      CAX    4 SBI  CAS  H8   H9
CONECT      CAS    4 CAX  CAQ  H10  H11
CONECT      CAQ    4 CAS  CAO  H12  H13
CONECT      CAO    4 CAQ  CAM  H14  H15
CONECT      CAM    4 CAO  CAN  H16  H17
CONECT      CAN    4 CAM  CAP  H18  H19
CONECT      CAP    4 CAN  CAR  H20  H21
CONECT      CAR    4 CAP  CAU  H22  H23
CONECT      CAU    4 CAR  CBH  H24  H25
CONECT      CBH    4 CAU  CBN  CAW  H26
CONECT      CBN    4 CBH  CBK  CBJ  H27
CONECT      CBK    4 CBN  CAZ  CBL  H28
CONECT      CAZ    4 CBK  CAV  H29  H30
CONECT      CAV    4 CAZ  CBG  H31  H32
CONECT      CBG    4 CAV  OAD  CBL  H33
CONECT      OAD    2 CBG  H34
CONECT      CBL    4 CBK  CBG  CAA  CBC
CONECT      CAA    4 CBL  H35  H36  H37
CONECT      CBC    4 CBL  CBB  H38  H39
CONECT      CBB    4 CBC  CBJ  H40  H41
CONECT      CBJ    4 CBN  CBB  CBF  H42
CONECT      CBF    3 CBJ  CAK  CBE
CONECT      CAK    3 CBF  CAJ  H43
CONECT      CAJ    3 CAK  CBD  H44
CONECT      CBD    3 CAJ  OAC  CAL
CONECT      OAC    2 CBD  H45
CONECT      CAL    3 CBD  CBE  H46
CONECT      CBE    3 CBF  CAL  CAW
CONECT      CAW    4 CBH  CBE  H47  H48
CONECT      H1     1 CBA
CONECT      H2     1 CBA
CONECT      H3     1 CAT
CONECT      H4     1 CAT
CONECT      H5     1 CAY
CONECT      H6     1 CAY
CONECT      H8     1 CAX
CONECT      H9     1 CAX
CONECT      H10    1 CAS
CONECT      H11    1 CAS
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAO
CONECT      H15    1 CAO
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H24    1 CAU
CONECT      H25    1 CAU
CONECT      H26    1 CBH
CONECT      H27    1 CBN
CONECT      H28    1 CBK
CONECT      H29    1 CAZ
CONECT      H30    1 CAZ
CONECT      H31    1 CAV
CONECT      H32    1 CAV
CONECT      H33    1 CBG
CONECT      H34    1 OAD
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 CAA
CONECT      H38    1 CBC
CONECT      H39    1 CBC
CONECT      H40    1 CBB
CONECT      H41    1 CBB
CONECT      H42    1 CBJ
CONECT      H43    1 CAK
CONECT      H44    1 CAJ
CONECT      H45    1 OAC
CONECT      H46    1 CAL
CONECT      H47    1 CAW
CONECT      H48    1 CAW
END   
HET    FVS             88
HETSYN     FVS Fulvestrant
HETNAM     FVS (7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-penta
HETNAM   2 FVS fluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17
HETNAM   3 FVS -diol
FORMUL      FVS    C32 H47 F5 O3 S1

RESIDUE   FVX     43
CONECT      C1     4 O2   H1   H2   H3
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   H8   H9
CONECT      C6     4 C5   C7   H10  H11
CONECT      C7     3 C6   N8   C13
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    4 O9   C11  H12  H13
CONECT      C11    4 C10  N12  H14  H15
CONECT      N12    3 C11  H16  H17
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C13  C15  H19
CONECT      C15    3 C14  C16  H20
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H21
CONECT      C18    3 C13  C17  H22
CONECT      C19    4 C16  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 N12
CONECT      H17    1 N12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C17
CONECT      H22    1 C18
END   
HET    FVX             43
HETSYN     FVX 2-[({(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentyl
HETSYN   2 FVX idene}amino)oxy]ethanamine
HETNAM     FVX Fluvoxamine
FORMUL      FVX    C15 H21 F3 N2 O2

RESIDUE   FW1     65
CONECT      CAA    4 CAB  CAH  CAQ  HAA
CONECT      CAB    4 CAA  CAC  CAL  HAB
CONECT      CAC    3 CAB  CAD  CAN
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    4 CAD  CAF  CAI  CAO
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    4 CAF  CAH  OAW  HAG
CONECT      CAH    4 CAA  CAG  OAR  HAH
CONECT      CAI    4 CAE  CAJ  OAY  HAI
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAF  CAJ  CAT
CONECT      CAL    4 CAB  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAC  CAM  CAP  HAN
CONECT      CAO    4 CAE  HAO HAOA HAOB
CONECT      CAP    4 CAN  OAS  HAP HAPA
CONECT      CAQ    4 CAA  HAQ HAQA HAQB
CONECT      OAR    2 CAH HOAR
CONECT      OAS    2 CAP  CAZ
CONECT      CAT    4 CAK  CAU  CAV  HAT
CONECT      CAU    4 CAT  HAU HAUA HAUB
CONECT      CAV    4 CAT  OAX  HAV HAVA
CONECT      OAW    2 CAG HOAW
CONECT      OAX    2 CAV  CBA
CONECT      OAY    2 CAI HOAY
CONECT      CAZ    4 OAS  HAZ HAZA HAZB
CONECT      CBA    3 OAX  CBB  OBC
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      OBC    1 CBA
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HOAW    1 OAW
CONECT     HOAY    1 OAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    FW1             65
HETSYN     FW1 (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-1,4,5-trihydroxy-
HETSYN   2 FW1 9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a
HETSYN   3 FW1 -decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl aceta
HETSYN   4 FW1 te
HETNAM     FW1 Fusicoccin A aglycone
FORMUL      FW1    C23 H36 O6

RESIDUE   FWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   F5   C6
CONECT      F5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    FWD             23
HETSYN     FWD FLUORO-WILLARDIINE
HETNAM     FWD 2-AMINO-3-(5-FLUORO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-
HETNAM   2 FWD 1-YL)-PROPIONIC ACID
FORMUL      FWD    C7 H8 F1 N3 O4

RESIDUE   FX1     22
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    FX1             22
HETNAM     FX1 beta-D-threo-hexo-2,4-diulo-2,5-furanose
FORMUL      FX1    C6 H10 O6

RESIDUE   FX3     41
CONECT      O2     1 C9
CONECT      C9     3 O2   C8   O5'
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 C4   H4
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   C10
CONECT      C10    4 O3  H101 H102 H103
CONECT      C2     3 C1   C3   H2
CONECT      O5'    2 C9   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  OXT  H1'
CONECT      OXT    2 C1'  HOT
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 O4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      HOT    1 OXT
END   
HET    FX3             41
HETNAM     FX3 5-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-al
HETNAM   2 FX3 pha-L-ribofuranose
FORMUL      FX3    C15 H18 O8

RESIDUE   FX4     38
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   N5   H4   H4A
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   O10  S7
CONECT      O10    1 C6
CONECT      S7     2 C6   C8
CONECT      C9     3 N5   O11  C8
CONECT      O11    1 C9
CONECT      C8     3 S7   C9   C12
CONECT      C12    3 C8   C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O24  C17
CONECT      O24    2 C16  C25
CONECT      C25    4 O24  H25 H25A H25B
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C16  C18  O19
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21 HO23
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO23    1 O23
END   
HET    FX4             38
HETSYN     FX4 [5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothi
HETSYN   2 FX4 azolidin-3-yl]acetic acid
HETNAM     FX4 [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methyliden
HETNAM   2 FX4 e}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
FORMUL      FX4    C15 H13 N1 O8 S1

RESIDUE   FXA     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S7
CONECT      C10    3 C11  N9   O12
CONECT      C11    3 C10  C13  C17
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H16
CONECT      N18    3 C15  C19  C21
CONECT      C19    3 N18  C20  O22
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 N18  C24  H21
CONECT      C24    3 C21  C23  H24
CONECT      C27    3 C26  C28  H27
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C3   N8   O32  O33
CONECT      N8     3 S7   C25  HN8
CONECT      N9     3 C10  C4   HN9
CONECT      O12    1 C10
CONECT      C17    3 C11  C16  H17
CONECT      O22    1 C19
CONECT      C23    3 C20  C24  H23
CONECT      C25    3 N8   C26  N30
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C29 CL31
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C25  C29
CONECT     CL31    1 C28
CONECT      O32    1 S7
CONECT      O33    1 S7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
END   
HET    FXA             50
HETSYN     FXA N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxop
HETSYN   2 FXA yridin-1(2H)-yl)benzamide
HETNAM     FXA N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(
HETNAM   2 FXA 2-OXO-1(2H)-PYRIDINYL)BENZAMIDE
FORMUL      FXA    C23 H17 Cl1 N4 O4 S1

RESIDUE   FXE     42
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      OAB    2 CAA  CAE
CONECT      CAE    3 OAB  CAF  CAD
CONECT      CAF    3 CAE  CAP  CAG
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAN    3 CAD  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAF  CAO  NAQ
CONECT      NAQ    3 CAP  CAV  NAR
CONECT      CAV    4 NAQ HAV1 HAV2 HAV3
CONECT      NAR    2 NAQ  CAG
CONECT      CAG    3 CAF  NAR  NAH
CONECT      NAH    3 CAG  CAI  HAH
CONECT      CAI    3 NAH  OAC  NAJ
CONECT      OAC    1 CAI
CONECT      NAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 NAJ  CAL  CAS
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAU  HAM
CONECT      CAU    3 CAM  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAK  CAT  OAW
CONECT      OAW    2 CAS  CAX
CONECT      CAX    4 OAW HAX1 HAX2 HAX3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
CONECT      HAH    1 NAH
CONECT      HAJ    1 NAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
END   
HET    FXE             42
HETNAM     FXE 1-(4-methoxy-1-methyl-indazol-3-yl)-3-(2-methoxyphenyl)
HETNAM   2 FXE urea
FORMUL      FXE    C17 H18 N4 O3

RESIDUE   FXG     60
CONECT      O18    1 C16
CONECT      C16    3 O18  C15  N17
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  N10  H11 H11A
CONECT      N10    3 C11  C6  HN10
CONECT      C6     3 N10  C1   N5
CONECT      C1     3 C6   C2   N7
CONECT      C2     3 C1   N9   N3
CONECT      N9     3 C2   C8   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C1   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H4
CONECT      N5     2 C6   C4
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 N17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C23  O27  N26
CONECT      O27    1 C25
CONECT      N26    3 C25  C28 HN26
CONECT      C28    4 N26  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31 H30A H30B
CONECT      C31    4 C30 H31B H31A H31C
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HN26    1 N26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H30A    1 C30
CONECT     H31B    1 C31
CONECT     H31A    1 C31
CONECT      HN9    1 N9
CONECT     H30B    1 C30
CONECT     H31C    1 C31
END   
HET    FXG             60
HETNAM     FXG N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzam
HETNAM   2 FXG ide
FORMUL      FXG    C22 H29 N7 O2

RESIDUE   FXI     67
CONECT      N1     3 C1   C15  HN1
CONECT      C1     3 N1   O1   C10
CONECT      O1     1 C1
CONECT      C2     3 C3   C7   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C11  C26  H81  H82
CONECT      C9     4 C10  C27  H91  H92
CONECT      C10    4 C1   C9   N2   C27
CONECT      N2     3 C10  C11  C12
CONECT      C11    4 C8   N2  H111 H112
CONECT      C12    3 N2   O2   N3
CONECT      O2     1 C12
CONECT      N3     3 C2   C12  HN3
CONECT      CL1    1 C5
CONECT      C13    4 C26 H131 H132 H133
CONECT      C26    4 C8   C13 H261 H262
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C15  C17  F1
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C14  C18  H19
CONECT      F1     1 C16
CONECT      C20    3 C21  C24  H20
CONECT      C21    3 C18  C20  C22
CONECT      C22    3 C21  C25  S1
CONECT      C25    3 C22  C23  H25
CONECT      C23    3 C25  C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      S1     4 C22  O4   O3   C29
CONECT      C27    4 C9   C10 H271 H272
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C29    4 S1  H291 H292 H293
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    FXI             67
HETNAM     FXI 1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fl
HETNAM   2 FXI uoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarbo
HETNAM   3 FXI xamide
FORMUL      FXI    C28 H29 Cl1 F1 N3 O4 S1

RESIDUE   FXM     67
CONECT      C31    4 C30 H311 H312 H313
CONECT      C30    4 C31  C32  C33  C27
CONECT      C32    4 C30 H321 H322 H323
CONECT      C33    4 C30 H331 H332 H333
CONECT      C27    3 C30  O29  O28
CONECT      O29    1 C27
CONECT      O28    2 C27  C26
CONECT      C26    4 O28  O9  H261 H262
CONECT      O9     2 C26  C8
CONECT      C8     3 O9   O10  C2
CONECT      O10    1 C8
CONECT      C2     3 C8   N3   C1
CONECT      N3     3 C2   C4   C11
CONECT      C1     3 C2   C16  C6
CONECT      C16    4 C1   O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O20  N19
CONECT      O20    1 C18
CONECT      N19    3 C18 H191 H192
CONECT      C6     4 C1   S5   H61  H62
CONECT      S5     2 C6   C4
CONECT      C4     4 N3   S5   C7   H4
CONECT      C7     4 C4   C11  N14  H7
CONECT      C11    3 N3   C7   O12
CONECT      O12    1 C11
CONECT      N14    3 C7   C13  H14
CONECT      C13    3 N14  O15  C34
CONECT      O15    1 C13
CONECT      C34    3 C13  C35  C21
CONECT      C35    3 C34  C36  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C21    3 C34  N22  C25
CONECT      N22    2 C21  C23
CONECT      C25    3 C21  S24  H25
CONECT      S24    2 C25  C23
CONECT      C23    3 N22  S24  N38
CONECT      N38    3 C23 H381 H382
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H14    1 N14
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H25    1 C25
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    FXM             67
HETSYN     FXM FLOMOX
HETNAM     FXM 2,2-DIMETHYLPROPANOYLOXYMETHYL (6R,7R)-7-[(Z)-2-(2-AMIN
HETNAM   2 FXM OTHIAZOL-4-YL)PENT-2-ENYLAMINO]-3-CARBAMOYLOXYMETHYL-8-
HETNAM   3 FXM OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE
FORMUL      FXM    C23 H29 N5 O8 S2

RESIDUE   FXN     27
CONECT      F18    1 C10
CONECT      C10    3 F18  C6   C11
CONECT      C6     3 C10  C16  H6
CONECT      C11    3 C10  C8   H11
CONECT      C8     3 C11  C12  H8
CONECT      C12    3 C8   N1   C16
CONECT      N1     3 C12  C13  HN1
CONECT      C16    3 C6   C12  C5
CONECT      C5     3 C16  C13  H5
CONECT      C13    3 N1   C5   C7
CONECT      C7     3 C13  O17  N3
CONECT      O17    1 C7
CONECT      N3     3 C7   C14  HN3
CONECT      C14    4 N3   C9  H141 H142
CONECT      C9     4 C14  S19  H91  H92
CONECT      S19    2 C9   H19
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H19    1 S19
END   
HET    FXN             27
HETSYN     FXN FICA
HETNAM     FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)
HETNAM   2 FXN -AMIDE
FORMUL      FXN    C11 H11 F1 N2 O1 S1

RESIDUE   FXP     36
CONECT      O1     2 C1A  H17
CONECT      C1A    4 O1   C2A  O5A  H1A
CONECT      C2A    4 C1A  C3A  F2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  O5A  H5A H5AA
CONECT      F2A    1 C2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HO3A    1 O3A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT      H17    1 O1
END   
HET    FXP             36
HETNAM     FXP 2-deoxy-2-fluoro-4-O-beta-D-xylopyranosyl-alpha-D-xylop
HETNAM   2 FXP yranose
FORMUL      FXP    C10 H17 F1 O8

RESIDUE   FXV     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   H4
CONECT      N1     3 C4   C6   O1
CONECT      C6     3 C1   N1   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C8   N14  O33
CONECT      N14    3 C13  C15  H14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18  C20  H17
CONECT      C18    3 C17  O19  O32
CONECT      O19    2 C18  C34
CONECT      C20    4 C17  C28 H201 H202
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C20  C23  C27
CONECT      C29    3 C24  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    3 C29 H311 H312
CONECT      O32    1 C18
CONECT      O33    1 C13
CONECT      C34    4 O19 H341 H342 H343
CONECT      O1     1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    FXV             60
HETSYN     FXV FXV673
HETNAM     FXV METHYL-3-(4'-N-OXOPYRIDYLPHENOYL)-3-METHYL-2-(M-AMIDINO
HETNAM   2 FXV BENZYL)-PROPIONATE
FORMUL      FXV    C25 H27 N4 O4 1+

RESIDUE   FXY     30
CONECT      O10    1 C9
CONECT      C9     3 O10  N8   H9
CONECT      N8     3 C9   C1   HN8
CONECT      C1     4 N8   C25  C2   H1
CONECT      C25    4 C1  H251 H252 H253
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      H9     1 C9
CONECT      HN8    1 N8
CONECT      H1     1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    FXY             30
HETSYN     FXY N-1-METHYLHEPTYLFORMAMIDE
HETNAM     FXY 1-METHYLHEPTYLFORMAMIDE
FORMUL      FXY    C9 H19 N1 O1

RESIDUE   FY0     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H5
CONECT      O3     1 P1
CONECT      O4     2 P1   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   C10  H9
CONECT      C9     3 C8   O5   O6
CONECT      O5     1 C9
CONECT      O6     2 C9   H10
CONECT      C10    4 C8   C11  H11  H12
CONECT      C11    3 C10  N1   O7
CONECT      N1     3 C11  C12  H13
CONECT      C12    4 N1   H14  H15  H16
CONECT      O7     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 O2
CONECT      H6     1 O4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 O6
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N1
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
END   
HET    FY0             37
HETNAM     FY0 (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]bu
HETNAM   2 FY0 tanoic acid
FORMUL      FY0    C12 H16 N1 O7 P1

RESIDUE   FYA     58
CONECT      C      4 CA   O3P  H1   H2A
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    FYA             58
HETNAM     FYA ADENOSINE-5'-[PHENYLALANINOL-PHOSPHATE]
FORMUL      FYA    C19 H25 N6 O7 P1

RESIDUE   FYI     71
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H5
CONECT      O3     1 P1
CONECT      O4     2 P1   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   C10  H9
CONECT      C9     3 C8   O5   N2
CONECT      O5     1 C9
CONECT      C10    4 C8   C11  H11  H12
CONECT      C11    3 C10  N1   O7
CONECT      N1     3 C11  C12  H13
CONECT      C12    4 N1   H14  H15  H16
CONECT      O7     1 C11
CONECT      N2     3 C9   C13  H17
CONECT      C13    4 N2   C14  C15  H19
CONECT      C14    3 C13  O8   N3
CONECT      O8     1 C14
CONECT      C15    4 C13  C16  C17  H20
CONECT      C16    4 C15  C18  H21  H22
CONECT      C17    4 C15  H23  H24  H25
CONECT      C18    4 C16  H26  H27  H28
CONECT      N3     3 C14  C19  H30
CONECT      C19    4 N3   C20  C21  H32
CONECT      C20    3 C19  O10  N5
CONECT      O10    1 C20
CONECT      C21    4 C19  C22  H33  H34
CONECT      C22    3 C21  O11  N4
CONECT      O11    1 C22
CONECT      N4     3 C22  H35  H36
CONECT      N5     3 C20  H38  H39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 O2
CONECT      H6     1 O4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N1
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N2
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H30    1 N3
CONECT      H32    1 C19
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 N4
CONECT      H36    1 N4
CONECT      H38    1 N5
CONECT      H39    1 N5
END   
HET    FYI             71
HETNAM     FYI N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl
HETNAM   2 FYI ]butanoyl}-L-isoleucyl-L-aspartamide
FORMUL      FYI    C22 H34 N5 O9 P1

RESIDUE   FYN     86
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CM1    3 S    OM2  HM1
CONECT      OM2    1 CM1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HM1    1 CM1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
END   
HET    FYN             86
HETNAM     FYN S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9
HETNAM   2 FYN -YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-9,
HETNAM   3 FYN 13,15-TRIHYDROXY-10,10-DIMETHYL-13,15-DIOXIDO-4,8-DIOXO
HETNAM   4 FYN -12,14,16-TRIOXA-3,7-DIAZA-13,15-DIPHOSPHAHEPTADEC-1-YL
HETNAM   5 FYN } THIOFORMATE 
FORMUL      FYN    C22 H36 N7 O17 P3 S1

RESIDUE   FYO     30
CONECT      NAA    1 CAE
CONECT      OAB    1 CAO
CONECT      OAC    1 CAP
CONECT      OAD    1 CAQ
CONECT      CAE    2 NAA  CAR
CONECT      CAF    3 CAO  CAS  HAF
CONECT      CAG    4 CAP  CAS  HAG HAGA
CONECT      CAH    3 CAQ  CAT  HAH
CONECT      CAI    3 CAR  CAT  HAI
CONECT      NAJ    3 NAN  CAU HNAJ
CONECT      NAK    3 CAO  CAP HNAK
CONECT      NAL    3 CAQ  CAR HNAL
CONECT      NAM    2 CAU  CAV
CONECT      NAN    2 NAJ  CAV
CONECT      CAO    3 OAB  CAF  NAK
CONECT      CAP    3 OAC  CAG  NAK
CONECT      CAQ    3 OAD  CAH  NAL
CONECT      CAR    3 CAE  CAI  NAL
CONECT      CAS    3 CAF  CAG  CAU
CONECT      CAT    3 CAH  CAI  CAV
CONECT      CAU    3 NAJ  NAM  CAS
CONECT      CAV    3 NAM  NAN  CAT
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAK    1 NAK
CONECT     HNAL    1 NAL
CONECT     HNAJ    1 NAJ
END   
HET    FYO             30
HETNAM     FYO 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,
HETNAM   2 FYO 4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitril
HETNAM   3 FYO e
FORMUL      FYO    C13 H8 N6 O3

RESIDUE   FYQ     69
CONECT      CAN    3 CAP  CBG  HAN
CONECT      CAP    3 CAN  CBH  HAP
CONECT      CBH    3 CAP  CAQ  OAZ
CONECT      CAQ    3 CBH  CAO  HAQ
CONECT      CAO    3 CAQ  CBG  HAO
CONECT      CBG    3 CAN  CAO  CAV
CONECT      OAZ    2 CBH  PBL
CONECT      PBL    4 OAZ  OAK  OAM  OAL
CONECT      OAK    2 PBL HOAK
CONECT      OAM    1 PBL
CONECT      OAL    2 PBL HOAL
CONECT      CAV    4 CBG  CBI  HAV HAVA
CONECT      CBI    4 CAV  CBE  CAU  HBI
CONECT      CBE    3 CBI  OAI  NAX
CONECT      OAI    1 CBE
CONECT      CAU    4 CBI  CBD  HAU HAUA
CONECT      CBD    3 CAU  NAW  OAH
CONECT      NAW    3 CBD  CAA  H30
CONECT      CAA    4 NAW  HAA HAAA  H31
CONECT      OAH    1 CBD
CONECT      NAX    3 CBE  CBK HNAX
CONECT      CBK    4 NAX  CBF  CAS  HBK
CONECT      CBF    3 CBK  OAJ  N
CONECT      OAJ    1 CBF
CONECT      CAS    4 CBK  CAR  HAS HASA
CONECT      CAR    4 CAS  CBA  HAR HARA
CONECT      CBA    3 CAR  OAE  NAB
CONECT      OAE    1 CBA
CONECT      NAB    3 CBA HNAB HNAA
CONECT      N      3 CBF  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HND2 HNDA
CONECT      NAD    3 C   HNAD HNAC
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
xxCONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBI    1 CBI
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAX    1 NAX
CONECT      HBK    1 CBK
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND2    1 ND2
CONECT     HNDA    1 ND2
CONECT     HNAD    1 NAD
CONECT     HNAC    1 NAD
CONECT      H30    1 NAW
CONECT      H31    1 CAA
END   
HET    FYQ             69
HETNAM     FYQ N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)ben
HETNAM   2 FYQ zyl]butanoyl}-L-glutaminyl-L-aspartamide
FORMUL      FYQ    C21 H31 N6 O10 P1

RESIDUE   FYX     27
CONECT      CPO    3 CPR  CPP  HPO
CONECT      CPR    3 CPO  NPS  HPR
CONECT      NPS    2 CPR  CPT
CONECT      CPT    3 NPS  CPQ  HPT
CONECT      CPQ    3 CPT  CPP  HPQ
CONECT      CPP    3 CPO  CPQ  CPM
CONECT      CPM    3 CPP  NPJ  NPN
CONECT      NPJ    2 CPM  CPK
CONECT      NPN    3 CPM  NPL  HPN
CONECT      NPL    2 NPN  CPK
CONECT      CPK    3 NPJ  NPL  CPH
CONECT      CPH    3 CPK  CPG  CPI
CONECT      CPG    3 CPH  CPD  HPG
CONECT      CPI    3 CPH  CPF  HPI
CONECT      CPF    3 CPI  NPE  HPF
CONECT      NPE    2 CPF  CPD
CONECT      CPD    3 CPG  NPE  CPB
CONECT      CPB    2 CPD  NPC
CONECT      NPC    1 CPB
CONECT      HPO    1 CPO
CONECT      HPR    1 CPR
CONECT      HPT    1 CPT
CONECT      HPQ    1 CPQ
CONECT      HPN    1 NPN
CONECT      HPG    1 CPG
CONECT      HPI    1 CPI
CONECT      HPF    1 CPF
END   
HET    FYX             27
HETSYN     FYX 4-[5-PYRIDIN-4-YL-1H-[1,2,4]TRIAZOL-3-YL]-PYRIDINE-2-CA
HETSYN   2 FYX RBONITRILE
HETNAM     FYX 4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3-YL)PYRIDINE-2-CARB
HETNAM   2 FYX ONITRILE
FORMUL      FYX    C13 H8 N6

RESIDUE   FYZ     49
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    FYZ             49
HETNAM     FYZ (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl
HETNAM   2 FYZ )prop-2-ynoxy]oxane-3,4,5-triol
FORMUL      FYZ    C21 H22 O6

RESIDUE   FZ1     53
CONECT      C52    4 O31  H1   H2   H3
CONECT      O31    2 C52  C50
CONECT      C50    3 O31  C43  C42
CONECT      C43    3 C50  C4   H4
CONECT      C4     3 C43  C5   H5
CONECT      C5     3 C4   C1   N6
CONECT      C1     3 C5   C42  H6
CONECT      C42    3 C50  C1   H7
CONECT      N6     3 C5   C2   C3
CONECT      C2     4 N6   C7   H8   H9
CONECT      C7     4 C2   N9   H10  H11
CONECT      N9     3 C7   C8   C22
CONECT      C8     4 N9   C3   H12  H13
CONECT      C3     4 N6   C8   H14  H15
CONECT      C22    3 N9   N23  C27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C28  N25
CONECT      C28    3 C24  C29  N33
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  H17
CONECT      C31    3 C30  C32  H18
CONECT      C32    3 C31  N33  H19
CONECT      N33    2 C28  C32
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C37
CONECT      C27    3 C22  C26  C34
CONECT      C37    3 C26  C36  H20
CONECT      C36    3 C37  C35  H21
CONECT      C35    3 C36  C34  H22
CONECT      C34    3 C27  C35  H23
CONECT      H1     1 C52
CONECT      H2     1 C52
CONECT      H3     1 C52
CONECT      H4     1 C43
CONECT      H5     1 C4
CONECT      H6     1 C1
CONECT      H7     1 C42
CONECT      H8     1 C2
CONECT      H9     1 C2
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C3
CONECT      H15    1 C3
CONECT      H16    1 C29
CONECT      H17    1 C30
CONECT      H18    1 C31
CONECT      H19    1 C32
CONECT      H20    1 C37
CONECT      H21    1 C36
CONECT      H22    1 C35
CONECT      H23    1 C34
END   
HET    FZ1             53
HETNAM     FZ1 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)q
HETNAM   2 FZ1 uinazoline
FORMUL      FZ1    C24 H23 N5 O1

RESIDUE   FZN     85
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C13  HB   HBA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C4     4 C5   C13  H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C7   S1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      S1     2 C6   C8
CONECT      C8     4 S1   O3   C9   H8
CONECT      O3     2 C8   C11
CONECT      C11    4 O3   C10  C12  H11
CONECT      C10    4 C11  O2   C9   H10
CONECT      O2     2 C10  HO2
CONECT      C9     4 C8   C10  O1   H9
CONECT      O1     2 C9   HO1
CONECT      C12    4 C11  O4   H12 H12A
CONECT      O4     2 C12  P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      O10    2 P2   CZ1
CONECT      CZ1    4 O10  CZ2  HZ1 HZ1A
CONECT      CZ2    4 CZ1  CZ4  OZ3  HZ2
CONECT      CZ4    4 CZ2  OZ5  CZ6  HZ4
CONECT      OZ5    2 CZ4 HOZ5
CONECT      CZ6    4 CZ4  OZ7  CZ8  HZ6
CONECT      OZ7    2 CZ6 HOZ7
CONECT      CZ8    4 CZ6  OZ3  N9   HZ8
CONECT      OZ3    2 CZ2  CZ8
CONECT      N9     3 CZ8  C17  CZ9
CONECT      C17    3 N9   C14  N13
CONECT      C14    3 C17  N10  C15
CONECT      N10    2 C14  CZ9
CONECT      CZ9    3 N9   N10  HZ9
CONECT      N13    2 C17  C16
CONECT      C16    3 N13  N12  H16
CONECT      N12    2 C16  C15
CONECT      C15    3 C14  N12  N11
CONECT      N11    3 C15 HN11 HN1A
CONECT      C13    4 CB   C4   H13 H13A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      HO1    1 O1
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      HZ1    1 CZ1
CONECT     HZ1A    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HZ4    1 CZ4
CONECT     HOZ5    1 OZ5
CONECT      HZ6    1 CZ6
CONECT     HOZ7    1 OZ7
CONECT      HZ8    1 CZ8
CONECT      HZ9    1 CZ9
CONECT      H16    1 C16
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HNA    1 N
END   
HET    FZN             85
HETNAM     FZN (2S)-2-amino-6-{[(1Z)-1-{[(2R,3R,4S,5R)-5-({[(R)-{[(R)-
HETNAM   2 FZN {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy
HETNAM   3 FZN tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(h
HETNAM   4 FZN ydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofu
HETNAM   5 FZN ran-2-yl]sulfanyl}ethylidene]amino}hexanoic acid
FORMUL      FZN    C23 H37 N7 O15 P2 S1

RESIDUE     G     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G               38
HETNAM     G   GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G      C10 H14 N5 O8 P1

RESIDUE   G00     34
CONECT      C1     3 O1   C2   C6
CONECT      N1     2 C12  HN1
CONECT      O1     2 C1   C7
CONECT      S1     2 C11  C12
CONECT      CL1    1 C6
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   CL1  C5
CONECT      C7     4 O1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 S1   C4   H11 H11A
CONECT      C12    3 N1   S1   N2
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    G00             34
HETNAM     G00 4-butoxy-3-chlorobenzyl imidothiocarbamate
FORMUL      G00    C12 H17 Cl1 N2 O1 S1

RESIDUE   G01     26
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      C6     4 P    H6   H6A  H6B
CONECT      P      4 C6   OPA  OPB  N
CONECT      OPA    2 P   HOPA
CONECT      OPB    1 P
CONECT      N      3 CA   P    H2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
xxCONECT     HOPA    1 OPA
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HE2    1 OE2
END   
HET    G01             26
HETSYN     G01 N-PHOSPHONOMETHYL-D-GLUTAMIC ACID
HETNAM     G01 N-[(R)-hydroxy(methyl)phosphoryl]-D-glutamic acid
FORMUL      G01    C6 H12 N1 O6 P1

RESIDUE   G04     81
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  O41  H30
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40 H40A H40B
CONECT      O41    2 C30  C42
CONECT      C42    4 O41  H42 H42A H42B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
END   
HET    G04             81
HETNAM     G04 (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl
HETNAM   2 G04  [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-me
HETNAM   3 G04 thylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      G04    C29 H40 N2 O9 S1

RESIDUE   G05     80
CONECT      C2     3 O39  C3   C7
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40 H40A H40B
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C41  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  O27  C31  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  O30  H29 H29A
CONECT      O30    2 C29  C31
CONECT      C31    4 C26  O30  C41  H31
CONECT      C41    4 C24  C31  H41 H41A
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    G05             80
HETNAM     G05 (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-y
HETNAM   2 G05 l [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulf
HETNAM   3 G05 onyl](2-methylpropyl)amino}propyl]carbamate
FORMUL      G05    C29 H40 N2 O8 S1

RESIDUE   G07     76
CONECT      O22    1 C21
CONECT      C21    3 O22  O23  N20
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C31  C25  H3
CONECT      C31    4 C24  C30  C27  H4
CONECT      C30    4 C31  C29  H5   H6
CONECT      C29    4 C30  O28  H7   H8
CONECT      O28    2 C29  C27
CONECT      C27    4 C31  O28  O26  H9
CONECT      O26    2 C27  C25
CONECT      C25    4 C24  O26  H10  H11
CONECT      N20    3 C21  C19  H12
CONECT      C19    4 N20  C32  C17  H14
CONECT      C32    4 C19  C38  H15  H16
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H17
CONECT      C36    3 C37  C35  H18
CONECT      C35    3 C36  C34  H19
CONECT      C34    3 C35  C33  H20
CONECT      C33    3 C38  C34  H21
CONECT      C17    4 C19  O18  C16  H22
CONECT      O18    2 C17  H23
CONECT      C16    4 C17  N11  H24  H25
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H26  H27
CONECT      C13    4 C12  C15  C14  H28
CONECT      C15    4 C13  H29  H30  H31
CONECT      C14    4 C13  H32  H33  H34
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H35
CONECT      C3     3 C4   C2   H36
CONECT      C6     3 C5   C7   H37
CONECT      C7     3 C6   C2   H38
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H39
CONECT      H3     1 C24
CONECT      H4     1 C31
CONECT      H5     1 C30
CONECT      H6     1 C30
CONECT      H7     1 C29
CONECT      H8     1 C29
CONECT      H9     1 C27
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H12    1 N20
CONECT      H14    1 C19
CONECT      H15    1 C32
CONECT      H16    1 C32
CONECT      H17    1 C37
CONECT      H18    1 C36
CONECT      H19    1 C35
CONECT      H20    1 C34
CONECT      H21    1 C33
CONECT      H22    1 C17
CONECT      H23    1 O18
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C13
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H34    1 C14
CONECT      H35    1 C4
CONECT      H36    1 C3
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 O2
END   
HET    G07             76
HETNAM     G07 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan
HETNAM   2 G07 -3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-met
HETNAM   3 G07 hylpropyl)sulfamoyl}benzoic acid
FORMUL      G07    C28 H36 N2 O9 S1

RESIDUE   G08     77
CONECT      O22    1 C21
CONECT      C21    3 O22  O23  N20
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C31  C25  H1
CONECT      C31    4 C24  C30  C27  H2
CONECT      C30    4 C31  C29  H3   H4
CONECT      C29    4 C30  O28  H5   H6
CONECT      O28    2 C29  C27
CONECT      C27    4 C31  O28  O26  H7
CONECT      O26    2 C27  C25
CONECT      C25    4 C24  O26  H8   H9
CONECT      N20    3 C21  C19  H10
CONECT      C19    4 N20  C32  C17  H11
CONECT      C32    4 C19  C38  H12  H13
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H14
CONECT      C36    3 C37  C35  H15
CONECT      C35    3 C36  C34  H16
CONECT      C34    3 C35  C33  H17
CONECT      C33    3 C38  C34  H18
CONECT      C17    4 C19  O18  C16  H19
CONECT      O18    2 C17  H20
CONECT      C16    4 C17  N11  H21  H22
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H23  H24
CONECT      C13    4 C12  C15  C14  H25
CONECT      C15    4 C13  H26  H27  H28
CONECT      C14    4 C13  H29  H30  H31
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H32
CONECT      C3     3 C4   C2   H33
CONECT      C6     3 C5   C7   H34
CONECT      C7     3 C6   C2   H35
CONECT      C2     3 C3   C7   C1
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   H36  H37
CONECT      H1     1 C24
CONECT      H2     1 C31
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C29
CONECT      H6     1 C29
CONECT      H7     1 C27
CONECT      H8     1 C25
CONECT      H9     1 C25
CONECT      H10    1 N20
CONECT      H11    1 C19
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C37
CONECT      H15    1 C36
CONECT      H16    1 C35
CONECT      H17    1 C34
CONECT      H18    1 C33
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      H32    1 C4
CONECT      H33    1 C3
CONECT      H34    1 C6
CONECT      H35    1 C7
CONECT      H36    1 N1
CONECT      H37    1 N1
END   
HET    G08             77
HETNAM     G08 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-
HETNAM   2 G08 {[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-
HETNAM   3 G08 hydroxy-1-phenylbutan-2-yl]carbamate
FORMUL      G08    C28 H37 N3 O8 S1

RESIDUE   G0B    124
CONECT      C1     4 O18  C2   O7   H1
CONECT      O18    2 C1   C22
CONECT      C2     4 C1   N8   C3   H2
CONECT      N8     3 C2   C9   HN8
CONECT      C3     4 C2   O16  C4   H3
CONECT      O16    2 C3  HO16
CONECT      C4     4 C3   O17  C5   H4
CONECT      O17    2 C4  HO17
CONECT      C5     4 C4   O7   C6   H5
CONECT      O7     2 C1   C5
CONECT      C6     4 C5   N12  H6   H6A
CONECT      C19    4 N25  C24  C20  H19
CONECT      N25    3 C19  C26 HN25
CONECT      C24    4 C19  C23  O33  H24
CONECT      C23    4 C24  O34  C22  H23
CONECT      O34    2 C23  C35
CONECT      C22    4 O18  C23  C21  H22
CONECT      C21    4 C22  N29  C20  H21
CONECT      N29    3 C21  C30 HN29
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C35    4 O34  C36  O40  H35
CONECT      C36    4 C35  C37  O41  H36
CONECT      C37    4 C36  C38  O43  H37
CONECT      C38    4 C37  O40  C39  H38
CONECT      O40    2 C35  C38
CONECT      C39    4 C38  O42  H39 H39A
CONECT      C47    4 C46  C48  O60  H47
CONECT      C46    4 C47  C45  O59  H46
CONECT      C45    4 C46  C44  N51  H45
CONECT      C44    4 C45  O43  O50  H44
CONECT      O43    2 C37  C44
CONECT      C48    4 C47  O50  C49  H48
CONECT      O50    2 C44  C48
CONECT      C49    4 C48  N55  H49 H49A
CONECT      N12    3 C6   C13 HN12
CONECT      O41    2 C36 HO41
CONECT      O59    2 C46 HO59
CONECT      O60    2 C47 HO60
CONECT      O42    2 C39 HO42
CONECT      O33    2 C24 HO33
CONECT      N55    3 C49  C56 HN55
CONECT      N51    3 C45  C52 HN51
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  HN10 HN1C
CONECT      N11    3 C9  HN11 HN1B
CONECT      C13    3 N12  N14  N15
CONECT      N14    3 C13 HN14 HN1D
CONECT      N15    3 C13 HN15 HN1A
CONECT      C26    3 N25  N27  N28
CONECT      N27    3 C26 HN27 HN2B
CONECT      N28    3 C26 HN28 HN2A
CONECT      C30    3 N29  N31  N32
CONECT      N31    3 C30 HN31 HN3B
CONECT      N32    3 C30 HN32 HN3A
CONECT      C52    3 N51  N53  N54
CONECT      N53    3 C52 HN53 HN5D
CONECT      N54    3 C52 HN54 HN5B
CONECT      C56    3 N55  N57  N58
CONECT      N57    3 C56 HN57 HN5C
CONECT      N58    3 C56 HN58 HN5A
CONECT     HN58    1 N58
CONECT     HN5A    1 N58
CONECT     HN55    1 N55
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H48    1 C48
CONECT      H44    1 C44
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT     HO41    1 O41
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     HO42    1 O42
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HO33    1 O33
CONECT     HN25    1 N25
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     HN29    1 N29
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HN12    1 N12
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H4     1 C4
CONECT     HO17    1 O17
CONECT      H3     1 C3
CONECT     HO16    1 O16
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT     HN11    1 N11
CONECT     HN1B    1 N11
CONECT      H45    1 C45
CONECT     HN51    1 N51
CONECT     HN54    1 N54
CONECT     HN5B    1 N54
CONECT      H46    1 C46
CONECT     HO59    1 O59
CONECT      H47    1 C47
CONECT     HO60    1 O60
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     HN10    1 N10
CONECT     HN14    1 N14
CONECT     HN27    1 N27
CONECT     HN31    1 N31
CONECT     HN53    1 N53
CONECT     HN57    1 N57
CONECT     HN3B    1 N31
CONECT     HN2B    1 N27
CONECT     HN5C    1 N57
CONECT     HN1C    1 N10
CONECT     HN5D    1 N53
CONECT     HN1D    1 N14
END   
HET    G0B            124
HETNAM     G0B (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-
HETNAM   2 G0B {[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-
HETNAM   3 G0B beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-h
HETNAM   4 G0B ydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,
HETNAM   5 G0B 6-dideoxy-beta-L-glucopyranoside
FORMUL      G0B    C29 H64 N18 O13 6+

RESIDUE   G0G     70
CONECT      O10    1 S8
CONECT      S8     4 O10  N28  O41  C26
CONECT      N28    3 S8   C7   C23
CONECT      C7     4 N28  C12  H71  H72
CONECT      C12    3 C7   C13  C14
CONECT      C13    3 C12  C29  H13
CONECT      C29    3 C13  C31  H29
CONECT      C31    3 C29  C30  H31
CONECT      C30    3 C31  C14  H30
CONECT      C14    3 C12  C30  H14
CONECT      C23    4 N28  C21  C24  H23
CONECT      C21    4 C23  N22 H211 H212
CONECT      N22    3 C21  C25 HN22
CONECT      C25    4 N22  C24 H251 H252
CONECT      C24    4 C23  C25  N32  H24
CONECT      N32    3 C24  S9   C33
CONECT      S9     4 N32  O11  C27  O40
CONECT      O11    1 S9
CONECT      C27    3 S9   C18  C20
CONECT      C18    3 C27  C2   H18
CONECT      C2     3 C18  C6   H2
CONECT      C6     3 C2   C5   H6
CONECT      C5     3 C6   C20  H5
CONECT      C20    3 C27  C5   H20
CONECT      O40    1 S9
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  C38  H39
CONECT      C38    3 C34  C39  H38
CONECT      O41    1 S8
CONECT      C26    3 S8   C19  C17
CONECT      C19    3 C26  C3   H19
CONECT      C3     3 C19  C4   H3
CONECT      C4     3 C3   C1   H4
CONECT      C1     3 C4   C17  H1
CONECT      C17    3 C26  C1   H17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN22    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H17    1 C17
END   
HET    G0G             70
HETNAM     G0G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESUL
HETNAM   2 G0G FONAMIDE)
FORMUL      G0G    C30 H31 N3 O4 S2

RESIDUE   G0S     33
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   HC
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6A  H6B
CONECT      O6     2 C6   H6
CONECT      S1     2 C1   C1A
CONECT      C1A    4 S1   C2A  H1A  H1B
CONECT      C3A    3 C2A  O3A  OXT
CONECT      C2A    4 C1A  C3A  H2A  H2B
CONECT      O3A    1 C3A
CONECT      OXT    2 C3A  HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H6     1 O6
CONECT      H1A    1 C1A
CONECT      H1B    1 C1A
CONECT      H2A    1 C2A
CONECT      H2B    1 C2A
CONECT      HXT    1 OXT
CONECT      HC     1 C3
END   
HET    G0S             33
HETNAM     G0S 3-(beta-D-galactopyranosylthio)propanoic acid
FORMUL      G0S    C9 H16 O7 S1

RESIDUE   G0T     72
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C8   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C10  C13  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C6   C18  H9
CONECT      C10    3 C7   C18  H10
CONECT      C11    3 C3   C14  C19
CONECT      C12    3 C15  C17  C20
CONECT      C13    3 C6   C7   C25
CONECT      C14    3 C4   C11  C26
CONECT      C15    3 C5   C12  C27
CONECT      C16    3 C8   C17  O7
CONECT      C17    3 C12  C16  O6
CONECT      C18    3 C9   C10  O8
CONECT      C19    3 C11  N1   O3
CONECT      C20    3 C12  O1   O4
CONECT      C21    3 C29  O2   O5
CONECT      C22    4 C23  O6   H11  H12
CONECT      C23    4 C22  C30  O7   H13
CONECT      C24    4 O8   H14  H15  H16
CONECT      C25    4 C13  N1   H17  H18
CONECT      C26    4 C14  N2   H19  H20
CONECT      C27    4 C15  N2   H21  H22
CONECT      C28    4 N2   H23  H24  H25
CONECT      C29    4 C21  C30  H26  H27
CONECT      C30    4 C23  C29  H28  H29
CONECT      N1     3 C19  C25  H30
CONECT      N2     3 C26  C27  C28
CONECT      O1     2 C20  H32
CONECT      O2     2 C21  H33
CONECT      O3     1 C19
CONECT      O4     1 C20
CONECT      O5     1 C21
CONECT      O6     2 C17  C22
CONECT      O7     2 C16  C23
CONECT      O8     2 C18  C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 C27
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C29
CONECT      H27    1 C29
CONECT      H28    1 C30
CONECT      H29    1 C30
CONECT      H30    1 N1
CONECT      H32    1 O1
CONECT      H33    1 O2
END   
HET    G0T             72
HETNAM     G0T (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl
HETNAM   2 G0T )methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3
HETNAM   3 G0T -dihydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      G0T    C30 H32 N2 O8

RESIDUE   G11     49
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   C9
CONECT      C5     3 C2   C11  H5
CONECT      N6     2 C2   C10
CONECT      C7     3 C3   C12  C13
CONECT      C8     3 C4   C13  H8
CONECT      C9     4 C4   H9   H9A  H9B
CONECT      C10    3 N6   C14  H10
CONECT      C11    3 C5   C14  H11
CONECT      C12    3 C7   N15  O16
CONECT      C13    3 C7   C8   H13
CONECT      C14    3 C10  C11  C17
CONECT      N15    3 C12  C18 HN15
CONECT      O16    1 C12
CONECT      C17    3 C14  N19  O20
CONECT      C18    4 N15  C21  C22  H18
CONECT      N19    3 C17  C23 HN19
CONECT      O20    1 C17
CONECT      C21    4 C18  C22  H21 H21A
CONECT      C22    4 C18  C21  H22 H22A
CONECT      C23    4 N19  C24  H23 H23A
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C24  C25  H26 H26A
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    G11             49
HETNAM     G11 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopro
HETNAM   2 G11 pylmethyl)pyridine-3-carboxamide
FORMUL      G11    C21 H23 N3 O2

RESIDUE   G12     21
CONECT      BR2    1 C9
CONECT      C9     3 BR2  C8   C10
CONECT      C8     3 C9   O15  O7
CONECT      O15    1 C8
CONECT      O7     2 C8   C6
CONECT      C10    3 C9   C13  C5
CONECT      C13    4 C10 H131 H132 H133
CONECT      C5     3 C10  C6   C1
CONECT      C6     3 O7   C5   C4
CONECT      C4     3 C6   BR1  C3
CONECT      BR1    1 C4
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   O11
CONECT      O11    2 C3  HO11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HO11    1 O11
END   
HET    G12             21
HETSYN     G12 3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE
HETNAM     G12 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE
FORMUL      G12    C10 H6 Br2 O3

RESIDUE   G13     73
CONECT      O25    1 C24
CONECT      C24    3 O25  C26  N23
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C32  C31
CONECT      C32    3 C30  C33  H32
CONECT      C31    3 C26  C30  C35
CONECT      C35    3 C31  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C32  C34  H33
CONECT      N23    3 C24  C20 HN23
CONECT      C20    4 N23  C16  C21  H20
CONECT      C16    4 C20  C17  N15  H16
CONECT      C17    4 C16  C22  C18  H17
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N15  H19 H19A
CONECT      N15    3 C16  C19  C13
CONECT      C13    3 N15  O14  C8
CONECT      O14    1 C13
CONECT      C8     4 C13  C9   N7   H8
CONECT      C9     4 C8   C12  C11  C10
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     HN23    1 N23
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    G13             73
HETNAM     G13 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)o
HETNAM   2 G13 ctahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxam
HETNAM   3 G13 ide
FORMUL      G13    C28 H38 N4 O3

RESIDUE   G14     22
CONECT      O14    2 C12 HO14
CONECT      C12    3 O14  O13  C10
CONECT      O13    1 C12
CONECT      C10    3 C12  C9   N11
CONECT      C9     3 C10  N8   H9
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   N11  C6
CONECT      N11    2 C10  C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT     HO14    1 O14
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    G14             22
HETNAM     G14 2-phenyl-1H-imidazole-4-carboxylic acid
FORMUL      G14    C10 H8 N2 O2

RESIDUE   G15     52
CONECT      O26    1 C23
CONECT      C23    3 O26  N25  C22
CONECT      N25    3 C23  C27  C28
CONECT      C27    4 N25  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N25  C30 H281 H282
CONECT      C22    4 C23  C24  N19  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      N19    3 C22  C21  C17
CONECT      C21    4 N19  C18 H211 H212
CONECT      C18    4 C21  C16 H181 H182
CONECT      C17    3 N19  O20  C16
CONECT      O20    1 C17
CONECT      C16    4 C18  C17  N13  H16
CONECT      N13    3 C16  S11  H13
CONECT      S11    4 N13  O14  O15  C7
CONECT      O14    1 S11
CONECT      O15    1 S11
CONECT      C7     3 S11  N2   N1
CONECT      N2     2 C7   N3
CONECT      N3     3 N2   C1   H3
CONECT      N1     2 C7   C1
CONECT      C1     3 N3   N1   C2
CONECT      C2     3 C1   C5   S6
CONECT      C5     3 C2   C9   H5
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C9   S6   CL
CONECT      S6     2 C2   C10
CONECT      CL     1 C10
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H16    1 C16
CONECT      H13    1 N13
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H9     1 C9
END   
HET    G15             52
HETNAM     G15 5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPH
HETNAM   2 G15 OLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TR
HETNAM   3 G15 IAZOLE-3-SULFONAMIDE
FORMUL      G15    C17 H21 Cl1 N6 O5 S2

RESIDUE   G16     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P'     4 O1   O1X  O2X  O3X
CONECT      O1X    2 P'  HO1'
CONECT      O2X    1 P'
CONECT      O3X    1 P'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HO1'    1 O1X
END   
HET    G16             33
HETNAM     G16 ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE
FORMUL      G16    C6 H13 O12 P2 1-

RESIDUE   G17     55
CONECT      FBF    1 CBE
CONECT      CBE    4 FBF  FBG  FBH  CAW
CONECT      FBG    1 CBE
CONECT      FBH    1 CBE
CONECT      CAW    3 CBE  CAV  CAX
CONECT      CAV    3 CAW  CAU  H1
CONECT      CAX    3 CAW  CAY  H2
CONECT      CAY    3 CAX  CAZ  H3
CONECT      CAZ    3 CAY  CAU  H4
CONECT      CAU    3 CAV  CAZ  CAT
CONECT      CAT    3 CAU  OBA  NAS
CONECT      OBA    1 CAT
CONECT      NAS    3 CAT  CAP  H5
CONECT      CAP    3 NAS  CAQ  CAO
CONECT      CAQ    3 CAP  CAL  H6
CONECT      CAO    3 CAP  CAN  H7
CONECT      CAN    3 CAO  CAM  H8
CONECT      CAM    3 CAN  CAR  CAL
CONECT      CAR    4 CAM  H9   H10  H11
CONECT      CAL    3 CAQ  CAM  CAI
CONECT      CAI    3 CAL  CAH  CAJ
CONECT      CAH    3 CAI  C5   H12
CONECT      CAJ    3 CAI  CAK  H13
CONECT      CAK    3 CAJ  C4   H14
CONECT      C4     3 CAK  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 CAH  C4   C6
CONECT      C6     3 C5   N1   H15
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAG
CONECT      NAG    3 C2   CBD  H16
CONECT      CBD    4 NAG  CBC  CBB  H17
CONECT      CBC    4 CBD  CBB  H18  H19
CONECT      CBB    4 CBD  CBC  H20  H21
CONECT      H1     1 CAV
CONECT      H2     1 CAX
CONECT      H3     1 CAY
CONECT      H4     1 CAZ
CONECT      H5     1 NAS
CONECT      H6     1 CAQ
CONECT      H7     1 CAO
CONECT      H8     1 CAN
CONECT      H9     1 CAR
CONECT      H10    1 CAR
CONECT      H11    1 CAR
CONECT      H12    1 CAH
CONECT      H13    1 CAJ
CONECT      H14    1 CAK
CONECT      H15    1 C6
CONECT      H16    1 NAG
CONECT      H17    1 CBD
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBB
CONECT      H21    1 CBB
END   
HET    G17             55
HETNAM     G17 N-{3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methylphen
HETNAM   2 G17 yl}-3-(trifluoromethyl)benzamide
FORMUL      G17    C26 H21 F3 N4 O1

RESIDUE   G18     21
CONECT      CAO    3 CAN  CAL  CAM
CONECT      CAN    3 CAO  CAH  CAK
CONECT      CAH    3 CAN  CAD  HAH
CONECT      CAD    3 CAH  CAF  HAD
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAL    3 CAO  CAF  HAL
CONECT      CAC    3 CAG  SAK  HAC
CONECT      CAG    3 CAC  CAM  HAG
CONECT      CAM    3 CAO  CAG  CAJ
CONECT      CAJ    3 CAM  NAC  SAK
CONECT      NAC    3 CAJ  CAK  HAN
CONECT      SAK    2 CAC  CAJ
CONECT      CAK    3 CAN  NAC  OAB
CONECT      OAB    1 CAK
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAN    1 NAC
END   
HET    G18             21
HETNAM     G18 4H-thieno[2,3-c]isoquinolin-5-one
FORMUL      G18    C11 H7 N1 O1 S1

RESIDUE   G19     70
CONECT      O3     2 C21  C14
CONECT      C21    3 O3   O4   N1
CONECT      O4     1 C21
CONECT      N1     3 C21  C22  HN1
CONECT      C22    3 N1   C23  O6
CONECT      C23    3 C22  N2   C24
CONECT      O6     1 C22
CONECT      N2     2 C23  N3
CONECT      N3     2 N2   C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N3   C25  N4
CONECT      N4     3 C26 HN41 HN42
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   O5   H2
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O3   C5   C13  H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O5     2 C2   HO5
CONECT      HN1    1 N1
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO5    1 O5
END   
HET    G19             70
HETNAM     G19 (2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10-
HETNAM   2 G19 TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLO
HETNAM   3 G19 PENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]C
HETNAM   4 G19 ARBAMATE
FORMUL      G19    C26 H34 N4 O6

RESIDUE   G1C     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA   H14
CONECT      O1B    2 PB   H15
CONECT      O1G    2 PG   H16
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H17
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG  CL3B  H3B
CONECT     CL3B    1 C3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    G1C             49
HETNAM     G1C 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)p
HETNAM   2 G1C hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
FORMUL      G1C    C11 H17 Cl1 N5 O12 P3

RESIDUE   G1G     85
CONECT      O36    1 C36
CONECT      C36    3 O36  N31  C35
CONECT      N31    3 C36  C32 HN31
CONECT      C32    3 N31  N32  N33
CONECT      N32    3 C32 H321 H322
CONECT      N33    2 C32  C34
CONECT      C35    3 C36  C34  N37
CONECT      C34    3 N33  C35  N39
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C34  C38  C41
CONECT      C41    4 N39  O44  C42  H41
CONECT      O44    2 C41  C44
CONECT      C42    4 C41  O42  C43  H42
CONECT      C46    4 O42 H461 H462 H463
CONECT      O42    2 C42  C46
CONECT      C43    4 C42  O43  C44  H43
CONECT      O43    2 C43 HO43
CONECT      C44    4 O44  C43  C45  H44
CONECT      C45    4 C44  O45 H451 H452
CONECT      O45    2 C45  PA
CONECT      PA     4 O45  O1A  O2A  O1B
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O1B    2 PA   PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      O3A    2 PB   PG
CONECT      PG     4 O3A  O1G  O2G  O25
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O25    2 PG   C25
CONECT      C25    4 O25  C24 H251 H252
CONECT      C24    4 C25  C23  O24  H24
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      O24    2 C24  C21
CONECT      C21    4 C22  O24  N19  H21
CONECT      N19    3 C21  C14  C18
CONECT      C14    3 N19  N13  C15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N12  N11
CONECT      N12    3 C12 H121 H122
CONECT      N11    3 C12  C16 HN11
CONECT      C18    3 N19  N17  H18
CONECT      N17    3 C18  C37  C15
CONECT      C37    4 N17 H371 H372 H373
CONECT      C15    3 C14  N17  C16
CONECT      C16    3 N11  C15  O16
CONECT      O16    1 C16
CONECT     HN31    1 N31
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     HO2A    1 O2A
xxCONECT     HO3B    1 O3B
xxCONECT     HO1G    1 O1G
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H21    1 C21
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     HN11    1 N11
CONECT      H18    1 C18
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    G1G             85
HETNAM     G1G 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUA
HETNAM   2 G1G NOSINE
FORMUL      G1G    C22 H32 N10 O18 P3 1+

RESIDUE   G1L     31
CONECT      F23    1 C20
CONECT      C20    4 F23  F21  F22  C3
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      C3     3 C20  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N11
CONECT      N11    3 C6   C12 HN11
CONECT      C12    3 N11  O18  C13
CONECT      O18    1 C12
CONECT      C13    4 C12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13 CL17 H161 H162
CONECT     CL17    1 C16
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    G1L             31
HETNAM     G1L 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROP
HETNAM   2 G1L ANAMIDE
FORMUL      G1L    C12 H13 Cl1 F3 N1 O1

RESIDUE   G1M     52
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA   H17
CONECT      O1B    2 PB   H18
CONECT      O1G    2 PG   H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H20
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG  C3B2  H3B
CONECT     C3B2    4 C3B HC3B HC3A HC3C
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HC3B    1C3B2
CONECT     HC3A    1C3B2
CONECT     HC3C    1C3B2
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H17    1 O1A
xxCONECT      H18    1 O1B
xxCONECT      H19    1 O1G
xxCONECT      H20    1 O2G
END   
HET    G1M             52
HETNAM     G1M 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphon
HETNAM   2 G1M oethyl]phosphoryl}oxy)phosphoryl]guanosine
FORMUL      G1M    C12 H20 N5 O12 P3

RESIDUE   G1P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    G1P             29
HETNAM     G1P ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      G1P    C6 H13 O9 P1

RESIDUE   G1R     60
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O5X
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O5X    2 PB   C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  O1X  C2X  H1X
CONECT      O1X    2 C1X HO1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 C4X  C2X  O3X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT     HO1X    1 O1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
END   
HET    G1R             60
HETSYN     G1R GUANOSINE DIPHOSPHORIBOSE
HETNAM     G1R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-
HETNAM   2 G1R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4R
HETNAM   3 G1R ,5S)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDR
HETNAM   4 G1R OGEN DIPHOSPHATE
FORMUL      G1R    C15 H23 N5 O15 P2

RESIDUE   G1W     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F25
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H3
CONECT      C7     3 C5   O8   C16
CONECT      O8     1 C7
CONECT      N9     3 C4   C10  C26
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  H5
CONECT      C13    3 C12  C14  H6
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C10  C14  H8
CONECT      C16    3 C7   C17  C26
CONECT      C17    4 C16  C18  H9   H10
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H11
CONECT      C20    3 C19  C21  H12
CONECT      C21    3 C20  C22  S24
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C18  C22  H14
CONECT      S24    4 C21  C28  O34  O35
CONECT      F25    1 C2
CONECT      C26    3 N9   C16  C27
CONECT      C27    3 C26  O31  O32
CONECT      C28    4 S24  C29  H15  H16
CONECT      C29    4 C28  O30  H17  H18
CONECT      O30    2 C29  H19
CONECT      O31    1 C27
CONECT      O32    2 C27  C33
CONECT      C33    4 O32  H20  H21  H22
CONECT      O34    1 S24
CONECT      O35    1 S24
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C29
CONECT      H18    1 C29
CONECT      H19    1 O30
CONECT      H20    1 C33
CONECT      H21    1 C33
CONECT      H22    1 C33
END   
HET    G1W             57
HETNAM     G1W methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-
HETNAM   2 G1W 4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
FORMUL      G1W    C26 H22 F1 N1 O6 S1

RESIDUE   G20     47
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8  H811 H812 H813
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      HO1    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    G20             47
HETNAM     G20 4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL)CARBOXAMIDE-4,5-DI
HETNAM   2 G20 HYDRO-2H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G20    C14 H23 N5 O5

RESIDUE   G21     57
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81  CG  H821 H822
CONECT      CG     3 C82  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      NE     3 C4  HNE1 HNE2
CONECT      HO1    1 O1B
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    G21             57
HETNAM     G21 5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-D
HETNAM   2 G21 IHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      G21    C20 H29 N3 O5

RESIDUE   G23     58
CONECT      C1     4 C7   C8   N1   H1
CONECT      C2     4 C3   N1   S1   H2
CONECT      C3     4 C2   C4   N2   H3
CONECT      C4     3 C3   N3   O1
CONECT      C5     4 C8   H51  H52  H53
CONECT      C6     4 C8   H61  H62  H63
CONECT      C7     3 C1   O3   O4
CONECT      C8     4 C1   C5   C6   S1
CONECT      C9     4 C22  N3   H91  H92
CONECT      C10    3 C11  N2   O2
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C11  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C19  C23  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C9   C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C3   C10  HN2
CONECT      N3     3 C4   C9   HN3
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      O3     1 C7
CONECT      O4     2 C7   HO4
CONECT      S1     2 C2   C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
END   
HET    G23             58
HETSYN     G23 GR123976
HETNAM     G23 (2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5
HETNAM   2 G23 -DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      G23    C23 H27 N3 O4 S1

RESIDUE   G24     52
CONECT      CAF    3 CAB  CAG  HAF
CONECT      CAB    3 CAF  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAH  HAD
CONECT      CAH    3 CAD  CAG  HAH
CONECT      CAG    3 CAF  CAH  CAQ
CONECT      CAQ    4 CAG  CAP HAQ1 HAQ2
CONECT      CAP    3 CAQ  CAO  CBA
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CBA    3 CAP  OBC  CAZ
CONECT      OBC    2 CBA  HBC
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAN  HAY
CONECT      CAN    3 CAO  CAY  CAM
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    3 CAM  CAX  CAK
CONECT      CAX    3 CAL  CBB  CAW
CONECT      CBB    4 CAX HBB1 HBB2 HBB3
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAK    3 CAL  CAE  CAJ
CONECT      CAE    4 CAK HAE1 HAE2 HAE3
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAV    3 CAW  CAJ  OAU
CONECT      OAU    2 CAV  CAT
CONECT      CAT    4 OAU  CAS HAT1 HAT2
CONECT      CAS    3 CAT  OAR  OAI
CONECT      OAR    2 CAS  HAR
CONECT      OAI    1 CAS
CONECT      HAF    1 CAF
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT      HBC    1 OBC
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAW    1 CAW
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAJ    1 CAJ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAR    1 OAR
END   
HET    G24             52
HETSYN     G24 GC-24
HETNAM     G24 [4-(3-BENZYL-4-HYDROXYBENZYL)-3,5-DIMETHYLPHENOXY]ACETI
HETNAM   2 G24 C ACID
FORMUL      G24    C24 H24 O4

RESIDUE   G25     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G25             38
HETNAM     G25 GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G25    C10 H14 N5 O8 P1

RESIDUE   G26     79
CONECT      C      4 C1   C5   C6   S
CONECT      C1     4 C    C7   N    H1
CONECT      C2     4 C3   N    S    H2
CONECT      C3     4 C2   C4   N2   H3
CONECT      C4     3 C3   N3   O1
CONECT      C5     4 C    H51  H52  H53
CONECT      C6     4 C    H61  H62  H63
CONECT      C7     3 C1   N1   O
CONECT      C8     4 C10  C19  N1   H8
CONECT      C9     4 C30  N3   H91  H92
CONECT      C10    4 C8   O4  H101 H102
CONECT      C11    3 C12  N2   O2
CONECT      C12    4 C11  C14 H121 H122
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C12  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C8   C23 H191 H192
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C27  C31  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C9   C29  C31
CONECT      C31    3 C26  C30  H31
CONECT      N      3 C1   C2   HN
CONECT      N1     3 C7   C8   HN1
CONECT      N2     3 C3   C11  HN2
CONECT      N3     3 C4   C9   HN3
CONECT      O      1 C7
CONECT      O1     1 C4
CONECT      O2     1 C11
CONECT      O4     2 C10  HO4
CONECT      S      2 C    C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO4    1 O4
END   
HET    G26             79
HETSYN     G26 GR126045
HETNAM     G26 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH
HETNAM   2 G26 YL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHEN
HETNAM   3 G26 YLETHYL)AMIDE
FORMUL      G26    C32 H38 N4 O4 S1

RESIDUE   G27     42
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C10
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N1   H81  H82
CONECT      N1     3 C8   C7   C2
CONECT      C7     4 N1   C5   H71  H72
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C7   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    G27             42
HETNAM     G27 (3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDI
HETNAM   2 G27 NE-3,4-DIOL
FORMUL      G27    C15 H23 N1 O3

RESIDUE   G28     44
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   HO1
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     3 C6   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   C81  C9
CONECT      C81    4 N8   C82 H811 H812
CONECT      C82    4 C81 H821 H822 H823
CONECT      C9     4 N8   C91  H91  H92
CONECT      C91    4 C9  H911 H912 H913
CONECT      N4     3 C4  HN41 HN42
CONECT      HO1    1 O1A
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    G28             44
HETNAM     G28 5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAMIDE-4,5-DIHYDRO-2H-
HETNAM   2 G28 PYRAN-2-CARBOXYLIC ACID
FORMUL      G28    C13 H23 N3 O5

RESIDUE   G29     54
CONECT      O1     1 C3
CONECT      C3     3 O1   C2   C4
CONECT      C2     3 C3   C1   H1
CONECT      C1     3 C2   C10  H2
CONECT      C10    4 C1   C19  C9   C5
CONECT      C19    4 C10  H3   H4   H5
CONECT      C9     4 C10  C11  C8   H6
CONECT      C11    4 C9   C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C10  C4   C6
CONECT      C6     4 C5   O    C7   H12
CONECT      O      2 C6   C23
CONECT      C23    4 O    C24  H13  H14
CONECT      C24    2 C23  C25
CONECT      C25    2 C24  C26
CONECT      C26    4 C25  H15  H16  H17
CONECT      C7     4 C6   C8   H18  H19
CONECT      C8     4 C9   C7   C14  H20
CONECT      C14    4 C8   C13  C15  H21
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13  H22  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    3 C13  C16  O2
CONECT      O2     1 C17
CONECT      H1     1 C2
CONECT      H2     1 C1
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C9
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C4
CONECT      H12    1 C6
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT      H21    1 C14
CONECT      H22    1 C18
CONECT      H23    1 C18
CONECT      H24    1 C18
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
END   
HET    G29             54
HETNAM     G29 (6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-
HETNAM   2 G29 3,17-dione
FORMUL      G29    C23 H28 O3

RESIDUE   G2A     73
CONECT      C01    3 O01  C02  O03
CONECT      O01    1 C01
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      O03    2 C01  CBA
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C23    4 CBA  O27 H231 H232
CONECT      CAS    4 CBA  O26 HAS1 HAS2
CONECT      CBA    4 O03  C23  CAS  HBA
CONECT      O27    2 C23  H27
CONECT      O26    2 CAS  H26
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      HBA    1 CBA
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 O27
CONECT      H26    1 O26
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
END   
HET    G2A             73
HETNAM     G2A 2-hydroxy-1-(hydroxymethyl)ethyl icosanoate
FORMUL      G2A    C23 H46 O4

RESIDUE   G2C     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT     CL1B    1 C3B
CONECT      O1G    2 PG   H13
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA   H14
CONECT      O2B    2 PB   H15
CONECT     CL2B    1 C3B
CONECT      O2G    2 PG   H16
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG  CL1B CL2B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H13    1 O1G
xxCONECT      H14    1 O2A
xxCONECT      H15    1 O2B
xxCONECT      H16    1 O2G
END   
HET    G2C             49
HETNAM     G2C 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hy
HETNAM   2 G2C droxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      G2C    C11 H16 Cl2 N5 O12 P3

RESIDUE   G2F     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    G2F             23
HETNAM     G2F 2-deoxy-2-fluoro-alpha-D-glucopyranose
FORMUL      G2F    C6 H11 F1 O5

RESIDUE   G2G     82
CONECT      C3     3 C7   C1   H3
CONECT      C2     3 N1   C10  N7
CONECT      N1     3 C2   C24  HN1
CONECT      C7     3 C3   C36  H7
CONECT      C8     3 C25  C30  H8
CONECT      C10    3 C2   C12  H10
CONECT      C25    3 C8   N4   C4
CONECT      C26    3 C27  C4   H26
CONECT      C27    3 C26  C28  H27
CONECT      C9     4 N3   C33  H91  H92
CONECT      C12    3 C10  C14  N8
CONECT      C13    3 C18  C19  N7
CONECT      C14    4 C12  C15  C16  C17
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    3 C13  C21  H18
CONECT      C19    3 C13  C20  H19
CONECT      C20    3 C19  C34  H20
CONECT      C21    3 C18  C34  H21
CONECT      C22    4 C34 H221 H222 H223
CONECT      N7     3 C2   C13  N8
CONECT      N8     3 C12  N7   HN8
CONECT      C24    3 N1   O1   N4
CONECT      O1     1 C24
CONECT      N4     3 C25  C24  HN4
CONECT      C4     3 C25  C26  C5
CONECT      C5     3 C4   C6   C29
CONECT      C6     3 C5   C30  C1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C5   C28  H29
CONECT      C30    3 C8   C6   H30
CONECT      C37    3 C1   N2   H37
CONECT      C1     3 C3   C6   C37
CONECT      C36    3 C7   N2   C23
CONECT      N2     2 C37  C36
CONECT      C23    4 C36  N3  H231 H232
CONECT      N3     3 C9   C23  C31
CONECT      C31    4 N3   C32 H311 H312
CONECT      C32    4 C31  O2  H321 H322
CONECT      C33    4 C9   O2  H331 H332
CONECT      O2     2 C32  C33
CONECT      C34    3 C20  C21  C22
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN8    1 N8
CONECT      HN4    1 N4
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H37    1 C37
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    G2G             82
HETNAM     G2G 5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4
HETNAM   2 G2G -YLMETHYL)PYRIDIN-3-YL]-1-NAPHTHYL}AMINO)CARBONYL]AMINO
HETNAM   3 G2G }-1H-PYRAZOL-2-IUM
FORMUL      G2G    C35 H39 N6 O2 1+

RESIDUE   G2H     19
CONECT      C1     4 C2   O11 H11A  H12
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   O31 H31A  H32
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O11    2 C1   H11
CONECT      O31    2 C3   H31
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O4P    2 P    H4P
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H11    1 O11
CONECT      H31    1 O31
xxCONECT      H3P    1 O3P
xxCONECT      H4P    1 O4P
END   
HET    G2H             19
HETSYN     G2H GLYCEROL-2-PHOSPHATE
HETNAM     G2H 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE
FORMUL      G2H    C3 H9 O6 P1

RESIDUE   G2I     65
CONECT      O61    2 C61 HO61
CONECT      C61    4 O61  C51  H61 H61A
CONECT      C51    4 C61  C71  C41  H51
CONECT      C71    4 C51  N11  H71 H71A
CONECT      N11    3 C71  C21 HN11
CONECT      C21    4 N11  C31  H21 H21A
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C51  C31  O41  H41
CONECT      O41    2 C41  C12
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      O52    2 C12  C52
CONECT      C52    4 O52  C62  C42  H52
CONECT      C62    4 C52  O62  H62 H62A
CONECT      O62    2 C62 HO62
CONECT      C42    4 C32  C52  O42  H42
CONECT      O42    2 C42  C13
CONECT      C13    4 O42  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 HO43
CONECT      O53    2 C13  C53
CONECT      C53    4 C43  O53  C63  H53
CONECT      C63    4 C53  O63  H63 H63A
CONECT      O63    2 C63 HO63
CONECT     HO61    1 O61
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H51    1 C51
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     HN11    1 N11
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     HO62    1 O62
CONECT      H42    1 C42
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H53    1 C53
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO63    1 O63
END   
HET    G2I             65
HETSYN     G2I Cellotriose-like isofagomine, Cellobiosyl isofagomine
HETNAM     G2I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-
HETNAM   2 G2I O-beta-D-glucopyranosyl-beta-D-glucopyranoside
FORMUL      G2I    C18 H33 N1 O13

RESIDUE   G2L     48
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    G2L             48
HETNAM     G2L 3'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G2L    C13 H20 N5 O9 P1

RESIDUE   G2M     55
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H19
CONECT      O1G    2 PG   H20
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA   H21
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H22
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG  C3B2 C3B3
CONECT     C3B2    4 C3B HC3B HC3A HC3C
CONECT     C3B3    4 C3B HC3D HC3E HC3F
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC3B    1C3B2
CONECT     HC3A    1C3B2
CONECT     HC3C    1C3B2
CONECT     HC3D    1C3B3
CONECT     HC3E    1C3B3
CONECT     HC3F    1C3B3
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H19    1 O1B
xxCONECT      H20    1 O1G
xxCONECT      H21    1 O2A
xxCONECT      H22    1 O2G
END   
HET    G2M             55
HETNAM     G2M 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(1-methyl-1-phos
HETNAM   2 G2M phonoethyl)phosphoryl]oxy}phosphoryl]guanosine
FORMUL      G2M    C13 H22 N5 O12 P3

RESIDUE   G2N     43
CONECT      CAA    4 CAK  HAA HAAA  H3
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      NAC    3 CAS HNAC HNAA
CONECT      OAD    1 CAQ
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAJ    3 CAU  CAV  HAJ
CONECT      CAK    4 CAA  OAP  HAK  H16
CONECT      NAL    2 CAR  CAW
CONECT      NAM    2 CAS  CAU
CONECT      NAN    3 CAQ  CAU HNAN
CONECT      NAO    3 CAV  CAX  H18
CONECT      OAP    2 CAK  CAQ
CONECT      CAQ    3 OAD  NAN  OAP
CONECT      CAR    3 NAL  CAT  CAX
CONECT      CAS    3 NAC  NAM  CAW
CONECT      CAT    3 CAH  CAI  CAR
CONECT      CAU    3 CAJ  NAM  NAN
CONECT      CAV    3 CAJ  NAO  CAW
CONECT      CAW    3 NAL  CAS  CAV
CONECT      CAX    4 CAB  NAO  CAR  H19
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      H3     1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      H16    1 CAK
CONECT     HNAN    1 NAN
CONECT      H18    1 NAO
CONECT      H19    1 CAX
END   
HET    G2N             43
HETNAM     G2N ethyl [(2R)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido
HETNAM   2 G2N [3,4-b]pyrazin-7-yl]carbamate
FORMUL      G2N    C17 H19 N5 O2

RESIDUE   G2P     50
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   HO1
CONECT      O2G    1 PG
CONECT      O3G    2 PG   HO2
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  C3A
CONECT      O1B    2 PB   HO4
CONECT      O2B    1 PB
CONECT      C3A    4 PB   PA  H3A1 H3A2
CONECT      PA     4 C3A  O1A  O2A  O5'
CONECT      O1A    2 PA   HO3
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
xxCONECT      HO1    1 O1G
xxCONECT      HO2    1 O3G
xxCONECT      HO3    1 O1A
xxCONECT      HO4    1 O1B
END   
HET    G2P             50
HETNAM     G2P PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      G2P    C11 H18 N5 O13 P3

RESIDUE   G2Q     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O5X
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C1X    4 C2X  O4X  H1X H1XA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1X  C4X
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5X    4 C4X  O5X  H5X H5XA
CONECT      O5X    2 PB   C5X
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1X    1 C1X
CONECT     H1XA    1 C1X
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
CONECT      H4'    1 C4'
CONECT      H4X    1 C4X
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5X    1 C5X
CONECT     H5XA    1 C5X
END   
HET    G2Q             59
HETNAM     G2Q GUANOSINE DIPHOSPHATE RIBOSE
FORMUL      G2Q    C15 H23 N5 O14 P2

RESIDUE   G2R     59
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O5X
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O5X    2 PB   C5X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  C2X H1X1 H1X2
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 C4X  C2X  O3X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
END   
HET    G2R             59
HETSYN     G2R GUANOSINE DIPHOSPHORIBOSE INTERMEDIATE
HETNAM     G2R [(2R,3R,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-
HETNAM   2 G2R YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S
HETNAM   3 G2R )-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN D
HETNAM   4 G2R IPHOSPHATE
FORMUL      G2R    C15 H23 N5 O14 P2

RESIDUE   G2S     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H2'2    1 C2'
END   
HET    G2S             37
HETNAM     G2S GUANOSINE-5'-DITHIOPHOSPHORATE
FORMUL      G2S    C10 H14 N5 O5 P1 S2

RESIDUE   G30     26
CONECT      F11    1 C11
CONECT      C11    3 F11  C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F14  C9
CONECT      F14    1 C14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  N5
CONECT      N5     3 C9   C4   HN5
CONECT      C4     3 N5   O15  C3
CONECT      O15    1 C4
CONECT      C3     4 C4   C1   C2   H3
CONECT      C1     4 C3   C2   C6   H1
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C6     3 C1   O8   O7
CONECT      O8     2 C6   HO8
CONECT      O7     1 C6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      HN5    1 N5
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO8    1 O8
END   
HET    G30             26
HETNAM     G30 (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropaneca
HETNAM   2 G30 rboxylic acid
FORMUL      G30    C11 H9 F2 N1 O3

RESIDUE   G31     39
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  C3M  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3M    4 C3' H3M1 H3M2 H3M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
END   
HET    G31             39
HETNAM     G31 3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G31    C11 H16 N5 O6 P1

RESIDUE   G32     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   C6M
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6M    4 O6  H6M1 H6M2 H6M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H6M3    1 C6M
END   
HET    G32             40
HETNAM     G32 O6-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G32    C11 H16 N5 O7 P1

RESIDUE   G33     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   C8M
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
END   
HET    G33             40
HETNAM     G33 8-METHYL-2'-DEOXYGUANOSINE 3'-MONOPHOSPHATE
FORMUL      G33    C11 H16 N5 O7 P1

RESIDUE   G34     83
CONECT      C8     4 C7   C9   H81  H82
CONECT      C5     4 C6   C4   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      N1     3 C25  C28  C30
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     4 C5   C3   C9   H4
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C3     3 C2   C4   O1
CONECT      C7     4 C8   C6   H71  H72
CONECT      C9     4 C8   C4   C1   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24  C29  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N1   C24  C26  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N1   C27  C29  H28
CONECT      C29    4 C23  C28 H291 H292
CONECT      C30    4 N1  H301 H302 H303
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    G34             83
HETNAM     G34 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME
HETNAM   2 G34 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN
HETNAM   3 G34 NULEN-8-YL {[(3-EXO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-
HETNAM   4 G34 YL]THIO}ACETATE
FORMUL      G34    C30 H47 N1 O4 S1

RESIDUE   G35     39
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      C2     3 N3   N11  N12
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   N9   H4
CONECT      C5     3 C4   O5   N7
CONECT      O5     1 C5
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N11    3 C2  HN11 HN1A
CONECT      N12    2 C2  HN12
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      OP1    1 P
END   
HET    G35             39
HETNAM     G35 (5R)-5-carbamimidamido-1-(2-deoxy-5-O-phosphono-beta-D-
HETNAM   2 G35 erythro-pentofuranosyl)imidazolidine-2,4-dione
FORMUL      G35    C9 H16 N5 O8 P1

RESIDUE   G36     43
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      CM2    4 C1M HM21 HM22 HM23
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   C1M
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C1M    4 CM2  O6  H1M1 H1M2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
END   
HET    G36             43
HETNAM     G36 O6-ETHYL-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      G36    C12 H18 N5 O7 P1

RESIDUE   G37    102
CONECT      C1     4 C20  C42  H11  H12
CONECT      C2     4 C20  C41  N1   H2
CONECT      C3     3 C4   N1   O1
CONECT      C4     4 C3   C6   N2   H4
CONECT      C5     4 C9   N2   S1   H5
CONECT      C6     4 C4   C7   C8   S1
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C5   C18  N3   H9
CONECT      C10    3 C11  N3   O2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C9   N4   O3
CONECT      C19    4 C23  N4  H191 H192
CONECT      C20    4 C1   C2   O4   H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N5
CONECT      C30    3 C29  C31  N6
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C33    3 C34  N5   N6
CONECT      C34    4 C33  N7  H341 H342
CONECT      C35    3 C36  C40  H35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C2   C36 H411 H412
CONECT      C42    3 C1   N7   O5
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C4   C5   HN2
CONECT      N3     3 C9   C10  HN3
CONECT      N4     3 C18  C19  HN4
CONECT      N5     3 C29  C33  HN5
CONECT      N6     2 C30  C33
CONECT      N7     3 C34  C42  HN7
CONECT      O1     1 C3
CONECT      O2     1 C10
CONECT      O3     1 C18
CONECT      O4     2 C20  HO4
CONECT      O5     1 C42
CONECT      S1     2 C5   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT      HO4    1 O4
END   
HET    G37            102
HETSYN     G37 GR137615
HETNAM     G37 2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETH
HETNAM   2 G37 YL-THIAZOLIDINE-4-CARBOXYLIC ACID 3-[(1H-BENZIMIDAZOL-2
HETNAM   3 G37 -YLMETHYLCARBAMOYL)-1-BENZYL-2-HYDROXYPROPYL]-AMIDE
FORMUL      G37    C42 H47 N7 O5 S1

RESIDUE   G38     38
CONECT      PA     4 O1A  O2A  O3P  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3P    2 PA   H3P
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  N    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 C3'  HN1  HN2
xxCONECT      H2A    1 O2A
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN3    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    G38             38
HETNAM     G38 3'-AMINO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G38    C10 H15 N6 O6 P1

RESIDUE   G39     44
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   C81  H8
CONECT      C9     4 C8   C91  H91  H92
CONECT      C81    4 C8   C82 H811 H812
CONECT      C82    4 C81 H821 H822 H823
CONECT      C91    4 C9  H911 H912 H913
CONECT      N4     3 C4  HN41 HN42
CONECT      HO1    1 O1B
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H913    1 C91
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    G39             44
HETSYN     G39 Oseltamivir carboxylate
HETNAM     G39 (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy
HETNAM   2 G39 clohex-1-ene-1-carboxylic acid
FORMUL      G39    C14 H24 N2 O4

RESIDUE   G3A     77
CONECT      O36    1 C36
CONECT      C36    3 O36  N31  C35
CONECT      N31    3 C36  C32 HN31
CONECT      C32    3 N31  N32  N33
CONECT      N32    3 C32 H321 H322
CONECT      N33    2 C32  C34
CONECT      C35    3 C36  C34  N37
CONECT      C34    3 N33  C35  N39
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  N39  H38
CONECT      N39    3 C34  C38  C41
CONECT      C41    4 N39  O44  C42  H41
CONECT      O44    2 C41  C44
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C42 HO42
CONECT      C43    4 C42  O43  C44  H43
CONECT      O43    2 C43 HO43
CONECT      C44    4 O44  C43  C45  H44
CONECT      C45    4 C44  O45 H451 H452
CONECT      O45    2 C45  PA
CONECT      PA     4 O45  O1A  O2A  O1
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O1     2 PA   PB
CONECT      PB     4 O1   O2B  O3B  O3A
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PG
CONECT      PG     4 O3A  O1G  O2G  O25
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O25    2 PG   C25
CONECT      C25    4 O25  C24 H251 H252
CONECT      C24    4 C25  C23  O24  H24
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      O24    2 C24  C21
CONECT      C21    4 C22  O24  N19  H21
CONECT      N19    3 C21  C14  C18
CONECT      C14    3 N19  N13  C15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C18    3 N19  N17  H18
CONECT      N17    2 C18  C15
CONECT      C15    3 C14  N17  C16
CONECT      C16    3 N11  C15  N16
CONECT      N16    3 C16 H161 H162
CONECT     HN31    1 N31
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    G3A             77
HETNAM     G3A GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      G3A    C20 H27 N10 O17 P3

RESIDUE   G3B     38
CONECT      O21    1 S24
CONECT      S24    3 O21  C18  C14
CONECT      C18    4 S24  H18 H18A H18B
CONECT      C14    3 S24  C5   C6
CONECT      C5     3 C14  C2   H5
CONECT      C6     3 C14  C3   H6
CONECT      C3     3 C6   C10  H3
CONECT      C10    3 C3   C2   C12
CONECT      C2     3 C5   C10  H2
CONECT      C12    3 C10  C9   C8
CONECT      C9     3 C12  C13  C7
CONECT      C13    3 C9   O22  C4
CONECT      O22    2 C13  C8
CONECT      C8     3 C12  O22  H8
CONECT      C4     3 C13  C1   H4
CONECT      C7     3 C9   C11  H7
CONECT      C11    3 C7   C1   C15
CONECT      C1     3 C4   C11  H1
CONECT      C15    3 C11  O23  N19
CONECT      O23    2 C15  C16
CONECT      C16    3 O23  C17  N20
CONECT      C17    4 C16  H17 H17A H17B
CONECT      N20    2 C16  N19
CONECT      N19    2 C15  N20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    G3B             38
HETNAM     G3B 2-methyl-5-(3-{4-[(S)-methylsulfinyl]phenyl}-1-benzofur
HETNAM   2 G3B an-5-yl)-1,3,4-oxadiazole
FORMUL      G3B    C18 H14 N2 O3 S1

RESIDUE   G3D     48
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O3A    2 PB   PA
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      P1     4 O3'  O4P  O5P  O6P
CONECT      O4P    2 P1  HO4P
CONECT      O5P    2 P1  HO5P
CONECT      O6P    1 P1
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT     HO4P    1 O4P
xxCONECT     HO5P    1 O5P
END   
HET    G3D             48
HETNAM     G3D GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE
FORMUL      G3D    C10 H16 N5 O14 P3

RESIDUE   G3E     19
CONECT      C4     3 C8   C1   H4
CONECT      C7     3 C9   C3   O11
CONECT      C6     3 C2   C10  H6
CONECT      C9     3 C7   N5   O12
CONECT      C8     3 C4   C10  H8
CONECT      N5     3 C9   C2   HN5
CONECT      C1     3 C4   C2   C3
CONECT      C2     3 C6   N5   C1
CONECT      C3     3 C7   C1   H3
CONECT      C10    3 C6   C8   H10
CONECT      O11    2 C7  HO11
CONECT      O12    1 C9
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HN5    1 N5
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     HO11    1 O11
END   
HET    G3E             19
HETNAM     G3E 3-hydroxyquinolin-2(1H)-one
FORMUL      G3E    C9 H7 N1 O2

RESIDUE   G3F     23
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   F3   C4   H3
CONECT      F3     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    G3F             23
HETNAM     G3F 3-deoxy-3-fluoro-beta-D-glucopyranose
FORMUL      G3F    C6 H11 F1 O5

RESIDUE   G3G     74
CONECT      C2     3 C6   C18  H2
CONECT      C6     3 C2   C5   N43
CONECT      C5     3 C6   C20  H5
CONECT      C20    3 C5   C27  H20
CONECT      C27    3 C20  C18  S9
CONECT      C18    3 C2   C27  H18
CONECT      S9     4 C27  O40  O11  N32
CONECT      O40    1 S9
CONECT      O11    1 S9
CONECT      N32    3 S9   C33  C24
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C38  C35
CONECT      C38    3 C34  C39  H38
CONECT      C39    3 C38  C37  H39
CONECT      C37    3 C39  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      C24    4 N32  C25  C23  H24
CONECT      C25    4 C24  N22 H251 H252
CONECT      N22    3 C25  C21 HN22
CONECT      C21    4 N22  C23 H211 H212
CONECT      C23    4 C24  C21  N28  H23
CONECT      N28    3 C23  C7   S8
CONECT      C7     4 N28  C12  H71  H72
CONECT      C12    3 C7   C14  C13
CONECT      C14    3 C12  C30  H14
CONECT      C30    3 C14  C31  H30
CONECT      C31    3 C30  C29  H31
CONECT      C29    3 C31  C13  H29
CONECT      C13    3 C12  C29  H13
CONECT      S8     4 N28  C26  O41  O10
CONECT      C26    3 S8   C17  C19
CONECT      C17    3 C26  C1   H17
CONECT      C1     3 C17  C4   H1
CONECT      C4     3 C1   C3   N42
CONECT      C3     3 C4   C19  H3
CONECT      C19    3 C26  C3   H19
CONECT      O41    1 S8
CONECT      O10    1 S8
CONECT      N42    3 C4  H421 H422
CONECT      N43    3 C6  H431 H432
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN22    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT     H421    1 N42
CONECT     H422    1 N42
CONECT     H431    1 N43
CONECT     H432    1 N43
END   
HET    G3G             74
HETNAM     G3G N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBE
HETNAM   2 G3G NZENESULFONAMIDE)
FORMUL      G3G    C30 H33 N5 O4 S2

RESIDUE   G3H     17
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    G3H             17
HETNAM     G3H GLYCERALDEHYDE-3-PHOSPHATE
FORMUL      G3H    C3 H7 O6 P1

RESIDUE   G3I     86
CONECT      O24    2 C24 HO24
CONECT      C24    4 O24  C34  C14  H24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C54    4 C44  C64  O54  H54
CONECT      C64    4 C54  O64  H64 H64A
CONECT      O64    2 C64 HO64
CONECT      O54    2 C54  C14
CONECT      C14    4 C24  O54  O43  H14
CONECT      O43    2 C14  C43
CONECT      C43    4 O43  C53  C33  H43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C53  C13
CONECT      C63    4 C53  O63  H63 H63A
CONECT      O63    2 C63 HO63
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C13    4 O53  C23  O42  H13
CONECT      O42    2 C13  C42
CONECT      C42    4 O42  C52  C32  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C12
CONECT      C62    4 C52  O62  H62 H62A
CONECT      O62    2 C62 HO62
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C12    4 O52  C22  O41  H12
CONECT      O41    2 C12  C41
CONECT      C41    4 O41  C31  C51  H41
CONECT      C31    4 C41  O31  C21  H31
CONECT      O31    2 C31 HO31
CONECT      C21    4 C31  N11  H21 H21A
CONECT      N11    3 C21  C71 HN11
CONECT      C71    4 N11  C51  H71 H71A
CONECT      C51    4 C41  C71  C61  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT     HO24    1 O24
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HO64    1 O64
CONECT      H14    1 C14
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO63    1 O63
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H13    1 C13
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     HO62    1 O62
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H12    1 C12
CONECT      H41    1 C41
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN11    1 N11
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
END   
HET    G3I             86
HETSYN     G3I Cellotetraose-like isofagomine, Cellotriosyl isofagomin
HETSYN   2 G3I e
HETNAM     G3I (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl be
HETNAM   2 G3I ta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)
HETNAM   3 G3I -beta-D-glucopyranoside
FORMUL      G3I    C24 H43 N1 O18

RESIDUE   G3P     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O4P    2 P   HOP4
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      P      4 O1P  O4P  O2P  O3P
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    G3P             19
HETNAM     G3P SN-GLYCEROL-3-PHOSPHATE
FORMUL      G3P    C3 H9 O6 P1

RESIDUE   G3X     63
CONECT      C1     3 C2   C42  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O18  H3
CONECT      C4     4 C3   C41  H4   H4A
CONECT      O5     2 C13  C41
CONECT      C6     3 C7   C13  O17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     4 N10  C15  H9   H9A
CONECT      N10    3 C9   C11  C19
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C42  H12 H12A
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C13  C15  C42
CONECT      C15    3 C8   C9   C14
CONECT      C16    4 O17  H16 H16A H16B
CONECT      O17    2 C6   C16
CONECT      O18    2 C3  HO18
CONECT      C19    4 N10  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 N22  C26  H27 H27A
CONECT      C41    4 C4   O5   C42  H41
CONECT      C42    4 C1   C12  C14  C41
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H41    1 C41
END   
HET    G3X             63
HETSYN     G3X (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-3-methoxy-11-[3-
HETSYN   2 G3X (1-piperidinyl)propyl]-6H-benzofuro[3a,3,2-ef][2]benzaz
HETSYN   3 G3X epin-6-ol
HETNAM     G3X (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,
HETNAM   2 G3X 9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benz
HETNAM   3 G3X azepin-6-ol
FORMUL      G3X    C24 H34 N2 O3

RESIDUE   G40    103
CONECT      C1     4 C2   C15  O22  C23
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C11  H5
CONECT      C6     4 C5   C7   C8   C13
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C8     4 C6  H81C H82C H83C
CONECT      C9     4 N10 H91C H92C H93C
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 C5   N10  O12
CONECT      O12    1 C11
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O22    2 C1   H22
CONECT      C23    4 C1   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  N43
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C56
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C35    4 C41  C45  C46  C47
CONECT      C36    4 O37 H361 H362 H363
CONECT      O37    2 C36  C38
CONECT      C38    3 O37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  H40
CONECT      C41    4 C35  N40  C42  H41
CONECT      C42    3 C41  N43  O44
CONECT      N43    3 N26  C42  H43
CONECT      O44    1 C42
CONECT      C45    4 C35 H451 H452 H453
CONECT      C46    4 C35 H461 H462 H463
CONECT      C47    4 C35 H471 H472 H473
CONECT      S54    2 C55  C58
CONECT      C55    3 S54  C56  H55
CONECT      C56    3 C31  C55  C57
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 S54  C57  H58
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H22    1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H10    1 N10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H43    1 N43
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H41    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H40    1 N40
CONECT      H55    1 C55
CONECT      H58    1 C58
CONECT      H57    1 C57
END   
HET    G40            103
HETNAM     G40 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHY
HETNAM   2 G40 LAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENY
HETNAM   3 G40 LMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZ
HETNAM   4 G40 INYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
FORMUL      G40    C38 H53 N5 O6 S1

RESIDUE   G42     38
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    G42             38
HETNAM     G42 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G42    C10 H14 N5 O8 P1

RESIDUE   G44     46
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C26
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  C26
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  N24  N25
CONECT      N24    3 C23 H241 H242
CONECT      N25    2 C23 HN25
CONECT      C26    3 C10  C14  H26
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     HN25    1 N25
CONECT      H26    1 C26
END   
HET    G44             46
HETNAM     G44 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZE
HETNAM   2 G44 NECARBOXIMIDAMIDE
FORMUL      G44    C21 H20 N4 O1

RESIDUE   G46     38
CONECT      P      4 O1P  S2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      S2P    2 P    HS
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      O2'    2 C2'  HB
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H1P    1 O1P
CONECT      HS     1 S2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    G46             38
HETNAM     G46 2'-DEOXY-GUANOSINE-5'-MONOTHIOPHOSPHATE
FORMUL      G46    C10 H14 N5 O7 P1 S1

RESIDUE   G47     44
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C6A  H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 N2   C7A H6A1 H6A2
CONECT      C7A    4 C6A  SG  H7A1 H7A2
CONECT      SG     2 C7A  HS1
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      HS1    1 SG
END   
HET    G47             44
HETNAM     G47 N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G47    C12 H18 N5 O7 P1 S1

RESIDUE   G48     48
CONECT      P      4 OP1  OP3  O5'  OP2
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA'    4 O2'  CB' HCA2 HCA1
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      OP2    2 P   HOP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     HCA2    1 CA'
CONECT     HCA1    1 CA'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
xxCONECT     HOP2    1 OP2
END   
HET    G48             48
HETNAM     G48 2'-O-METHYOXYETHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G48    C13 H20 N5 O9 P1

RESIDUE   G49     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  H2
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    G49             40
HETNAM     G49 N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G49    C11 H16 N5 O7 P1

RESIDUE   G4D     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    G4D             23
HETNAM     G4D 4-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G4D    C6 H12 O5

RESIDUE   G4G     78
CONECT      C1     3 C4   C17  H1
CONECT      O2     1 C8
CONECT      N2     3 C9  HN21 HN2A
CONECT      C2     3 C6   C18  H2
CONECT      O1     1 C9
CONECT      N1     3 C8  HN11 HN12
CONECT      C3     3 C4   C19  H3
CONECT      C4     3 C1   C3   C9
CONECT      C5     3 C6   C20  H5
CONECT      C6     3 C2   C5   C8
CONECT      C7     4 C12  N28  H71  H72
CONECT      C8     3 O2   N1   C6
CONECT      S8     4 O10  C26  N28  O41
CONECT      C9     3 N2   O1   C4
CONECT      S9     4 O11  C27  N32  O40
CONECT      O10    1 S8
CONECT      O11    1 S9
CONECT      C12    3 C7   C13  C14
CONECT      C13    3 C12  C29  H13
CONECT      C14    3 C12  C30  H14
CONECT      C17    3 C1   C26  H17
CONECT      C18    3 C2   C27  H18
CONECT      C19    3 C3   C26  H19
CONECT      C20    3 C5   C27  H20
CONECT      C21    4 N22  C23 H211 H212
CONECT      N22    3 C21  C25 HN22
CONECT      C23    4 C21  C24  N28  H23
CONECT      C24    4 C23  C25  N32  H24
CONECT      C25    4 N22  C24 H251 H252
CONECT      C26    3 S8   C17  C19
CONECT      C27    3 S9   C18  C20
CONECT      N28    3 C7   S8   C23
CONECT      C29    3 C13  C31  H29
CONECT      C30    3 C14  C31  H30
CONECT      C31    3 C29  C30  H31
CONECT      N32    3 S9   C24  C33
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C39  H37
CONECT      C38    3 C34  C39  H38
CONECT      C39    3 C37  C38  H39
CONECT      O40    1 S9
CONECT      O41    1 S8
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN2A    1 N2
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    G4G             78
HETNAM     G4G 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULF
HETNAM   2 G4G ONYL]}DIBENZAMIDE
FORMUL      G4G    C32 H33 N5 O6 S2

RESIDUE   G4M     89
CONECT      OP3    2 PL  HOP3
CONECT      PL     4 OP3  OP1  OP2  OP4
CONECT      OP1    2 PL  HOP1
CONECT      OP2    1 PL
CONECT      OP4    2 PL   C5B
CONECT      C5B    4 OP4  C5L H5B1 H5B2
CONECT      C5L    3 C5B  C6L  C4L
CONECT      C6L    3 C5L  N1L  H6L
CONECT      N1L    2 C6L  C2L
CONECT      C2L    3 N1L  C2A  C3L
CONECT      C2A    4 C2L H2A1 H2A2 H2A3
CONECT      C3L    3 C2L  O3L  C4L
CONECT      O3L    2 C3L HO3L
CONECT      C4L    3 C5L  C3L  C4A
CONECT      C4A    4 C4L  N4A H4A1 H4A2
CONECT      N4A    3 C4A  C4G HN4A
CONECT      C4G    4 N4A  C5G  C3G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G H6G1 H6G2 H6G3
CONECT      O5G    2 C5G  C1G
CONECT      C3G    4 C4G  O3G  C2G  H3G
CONECT      O3G    2 C3G HO3G
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C1G    4 O5G  C2G  O1G  H1G
CONECT      O1G    2 C1G  P2
CONECT      P2     4 O1G  O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  HO4P
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2  HN21 HN22
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H6L    1 C6L
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HO3L    1 O3L
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT      H3G    1 C3G
CONECT     HO3G    1 O3G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H1G    1 C1G
xxCONECT     HO4P    1 O4P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    G4M             89
HETNAM     G4M [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-
HETNAM   2 G4M yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,
HETNAM   3 G4M 5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosph
HETNAM   4 G4M onooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrah
HETNAM   5 G4M ydro-2H-pyran-2-yl dihydrogen diphosphate
FORMUL      G4M    C24 H36 N7 O19 P3

RESIDUE   G4P     53
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  PC
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      PC     4 O3'  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC   H2C
CONECT      O3C    2 PC   PD
CONECT      PD     4 O3C  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD   H2D
CONECT      O3D    2 PD   H3D
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      H2C    1 O2C
xxCONECT      H2D    1 O2D
xxCONECT      H3D    1 O3D
END   
HET    G4P             53
HETNAM     G4P GUANOSINE-5',3'-TETRAPHOSPHATE
FORMUL      G4P    C10 H17 N5 O17 P4

RESIDUE   G4S     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O4   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO4    1 O9
END   
HET    G4S             28
HETNAM     G4S 4-O-sulfo-beta-D-galactopyranose
FORMUL      G4S    C6 H12 O9 S1

RESIDUE   G50     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   O2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      O1     2 C6   HA
CONECT      O2     1 C7
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O3     2 C13  HB
CONECT      O4     2 C2   H4
CONECT      O5     2 C4   H5
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 O4
CONECT      HA     1 O1
CONECT      H5     1 O5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HB     1 O3
END   
HET    G50             34
HETNAM     G50 3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-
HETNAM   2 G50 ONE
FORMUL      G50    C15 H14 O5

RESIDUE   G52     82
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  O41  H29
CONECT      C30    4 C29  C31  C43  H30
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40 H40A H40B
CONECT      O41    2 C29  C42
CONECT      C42    4 O41  C43  H42 H42A
CONECT      C43    4 C30  C42  H43 H43A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
END   
HET    G52             82
HETNAM     G52 (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]fura
HETNAM   2 G52 n-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl
HETNAM   3 G52 )sulfonyl](2-methylpropyl)amino}propyl]carbamate
FORMUL      G52    C30 H40 N2 O9 S1

RESIDUE   G55     76
CONECT      C2     3 O39  C3   C7
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40 H40A H40B
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C30  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  H27 H27A
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C24  C29  H30 H30A
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    G55             76
HETNAM     G55 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[
HETNAM   2 G55 (4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]
HETNAM   3 G55 carbamate
FORMUL      G55    C27 H38 N2 O8 S1

RESIDUE   G58     59
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C21
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   C3   N3
CONECT      CL1    1 C25
CONECT      C2     3 N1   N2   H2
CONECT      N2     2 C2   C3
CONECT      O2     1 S1
CONECT      S2     4 O3   O4   C16  C18
CONECT      C3     3 S1   N2   C4
CONECT      N3     3 S1   C5   C19
CONECT      O3     1 S2
CONECT      C4     3 N1   C3   H4
CONECT      O4     1 S2
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S2   C15  C17
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 S2   H18 H18A H18B
CONECT      C19    4 N3   C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 CL1  C20  C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    G58             59
HETNAM     G58 N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulf
HETNAM   2 G58 onyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide
FORMUL      G58    C25 H23 Cl1 F1 N3 O4 S2

RESIDUE   G5A     44
CONECT      C      3 O    CA   N3S
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      S      4 O1S  O2S  N3S  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    HA   HAA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1S    1 S
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2S    1 S
CONECT      C3'    4 C2'  O3'  C4'  H16
CONECT      O3'    2 C3'  H17
CONECT      N3S    3 C    S   HN3S
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 S    C5'
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HN3S    1 N3S
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H16    1 C3'
CONECT      H17    1 O3'
END   
HET    G5A             44
HETNAM     G5A 5'-O-(glycylsulfamoyl)adenosine
FORMUL      G5A    C12 H17 N7 O7 S1

RESIDUE   G5K     59
CONECT      C1     3 C2   H1   H2
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   C9
CONECT      C6     4 N5   C7   H4   H5
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   C9   N10  H8
CONECT      C9     4 N5   C8   H9   H10
CONECT      N10    3 C8   C11  H11
CONECT      C11    3 N10  N12  N33
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C21
CONECT      C14    4 C13  N15  H12  H13
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17  H15  H16
CONECT      C17    4 C16  O18  H17  H18
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H19  H20
CONECT      C20    4 N15  C19  H21  H22
CONECT      C21    3 C13  C22  H23
CONECT      C22    3 C21  N23  N33
CONECT      N23    3 C22  C24  H24
CONECT      C24    3 N23  N25  S32
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H25
CONECT      C28    3 C27  C29  H26
CONECT      C29    3 C28  N30  H27
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  S32
CONECT      S32    2 C24  C31
CONECT      N33    2 C11  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 N10
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C21
CONECT      H24    1 N23
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C29
END   
HET    G5K             59
HETNAM     G5K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5
HETNAM   2 G5K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-
HETNAM   3 G5K 1-yl]prop-2-en-1-one
FORMUL      G5K    C22 H26 N8 O2 S1

RESIDUE   G5P     87
CONECT      PE     4 O1E  O2E  O3D  O5F
CONECT      O1E    2 PE   H1E
CONECT      O2E    1 PE
CONECT      PD     4 O1D  O2D  O3D  O3G
CONECT      O1D    2 PD   H1D
CONECT      O2D    1 PD
CONECT      O3D    2 PE   PD
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PD   PG
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PG   PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  O2'  C1'  H10
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5F    2 PE   C5F
CONECT      C5F    4 O5F  C4F H11X  H12
CONECT      C4F    4 C5F  O4F  C3F  H1
CONECT      O4F    2 C4F  C1F
CONECT      C1F    4 O4F  C2F  N9A  H2
CONECT      C2F    4 C1F  O2F  C3F  H2'
CONECT      O2F    2 C2F  H3
CONECT      C3F    4 C4F  C2F  O3F  H3'
CONECT      O3F    2 C3F  H4
CONECT      N9A    3 C1F  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H6
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H5
xxCONECT      H1E    1 O1E
xxCONECT      H1D    1 O1D
xxCONECT      H1G    1 O1G
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H7     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H11X    1 C5F
CONECT      H12    1 C5F
CONECT      H1     1 C4F
CONECT      H2     1 C1F
CONECT      H2'    1 C2F
CONECT      H3     1 O2F
CONECT      H3'    1 C3F
CONECT      H4     1 O3F
CONECT      H6     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H5     1 C8A
END   
HET    G5P             87
HETNAM     G5P P1-(5'-ADENOSYL)-P5-(5'-GUANOSYL) PENTAPHOSPHATE
FORMUL      G5P    C20 H29 N10 O23 P5

RESIDUE   G69     50
CONECT      O1     2 C3   HO1
CONECT      C3     4 O1   C6   H3   H3A
CONECT      C6     3 C3   C7   C46
CONECT      C7     3 C6   N9   H7
CONECT      N9     3 C7   C10  N45
CONECT      C10    4 N9   C13  H10 H10A
CONECT      C13    3 C10  C14  C43
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  C40
CONECT      C17    4 C16  C20  H17 H17A
CONECT      C20    4 C17  N22  C37  H20
CONECT      N22    3 C20  S24 HN22
CONECT      S24    4 N22  C25  O35  O36
CONECT      C25    4 S24  C27  C31  H25
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C31    4 C25  H31 H31A H31B
CONECT      O35    1 S24
CONECT      O36    1 S24
CONECT      C37    4 C20  C40  H37 H37A
CONECT      C40    3 C16  C37  C41
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C13  C41  H43
CONECT      N45    2 N9   C46
CONECT      C46    3 C6   N45  C47
CONECT      C47    4 C46  F48  F49  F50
CONECT      F48    1 C47
CONECT      F49    1 C47
CONECT      F50    1 C47
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H41    1 C41
CONECT      H43    1 C43
END   
HET    G69             50
HETSYN     G69 (S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyr
HETSYN   2 G69 azol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-s
HETSYN   3 G69 ulfonamide
HETNAM     G69 N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-py
HETNAM   2 G69 razol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-
HETNAM   3 G69 sulfonamide
FORMUL      G69    C18 H22 F3 N3 O3 S1

RESIDUE   G6A     47
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C23    4 C22  C19  H23 H23A
CONECT      C22    4 C23  C19  H22 H22A
CONECT      C19    4 C23  C22  N16  H19
CONECT      C25    3 C26  O21  N24
CONECT      O21    2 C25  C18
CONECT      N24    2 C25  N20
CONECT      N20    2 N24  C18
CONECT      C18    3 O21  N20  C15
CONECT      C15    3 C18  C12  C10
CONECT      C12    3 C15  C6   H12
CONECT      C6     3 C12  C2   H6
CONECT      C10    3 C15  C5   H10
CONECT      C5     3 C10  C11  C2
CONECT      C11    4 C5   H11 H11A H11B
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C2   C3   C4
CONECT      C3     3 C1   C7   H3
CONECT      C7     3 C3   C13  C14
CONECT      C13    3 C7   O17  N16
CONECT      O17    1 C13
CONECT      N16    3 C19  C13 HN16
CONECT      C14    3 C7   C8   H14
CONECT      C8     3 C14  C4   H8
CONECT      C4     3 C1   C8   C9
CONECT      C9     4 C4   H9   H9A  H9B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H3     1 C3
CONECT     HN16    1 N16
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    G6A             47
HETNAM     G6A N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazo
HETNAM   2 G6A l-2-yl)biphenyl-3-carboxamide
FORMUL      G6A    C21 H21 N3 O2

RESIDUE   G6D     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3A  HC2
CONECT      C3A    4 C2   O3A  C4A HCA3
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C3A  O4A  C5A HCA4
CONECT      O4A    2 C4A HOA4
CONECT      C5A    4 C4A  O5   C6A HCA5
CONECT      O5     2 C1   C5A
CONECT      C6A    4 C5A HC61 HC62 HC63
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT     HCA3    1 C3A
CONECT     HOA3    1 O3A
CONECT     HCA4    1 C4A
CONECT     HOA4    1 O4A
CONECT     HCA5    1 C5A
CONECT     HC61    1 C6A
CONECT     HC62    1 C6A
CONECT     HC63    1 C6A
CONECT      HO1    1 O1
END   
HET    G6D             23
HETNAM     G6D 6-DEOXY-ALPHA-D-GLUCOSE
FORMUL      G6D    C6 H12 O5

RESIDUE   G6G     83
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N9
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      C10    3 N11  N15  N9
CONECT      C12    3 C16  N11  N13
CONECT      C14    3 N13  N15  H14
CONECT      C41    4 C42  N40  H41 H41A
CONECT      C42    4 C41  N43  H42 H42A
CONECT      N43    3 C42  C46  C44
CONECT      C46    4 N43  H46 H46A H46B
CONECT      C44    4 N43  C45  H44 H44A
CONECT      C45    4 C44  N40  H45 H45A
CONECT      N40    3 C41  C45  C39
CONECT      C39    4 N40  C36  H39 H39A
CONECT      C36    3 C39  C37  C35
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C32  H38
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C32  H34
CONECT      C32    3 C38  C34  C31
CONECT      C31    3 C32  O33  N30
CONECT      O33    1 C31
CONECT      N30    3 C31  C25 HN30
CONECT      C25    3 N30  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C23
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C23    3 C24  C28  N22
CONECT      N22    3 C23  C21 HN22
CONECT      C21    3 N22  N20  C16
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C12  C21  C17
CONECT      N11    2 C10  C12
CONECT      N13    2 C12  C14
CONECT      N15    2 C10  C14
CONECT      N9     3 C6   C10  HN9
CONECT      O7     2 C3   C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H14    1 C14
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     HN30    1 N30
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN22    1 N22
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN9    1 N9
END   
HET    G6G             83
HETNAM     G6G N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl
HETNAM   2 G6G }pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpipera
HETNAM   3 G6G zin-1-yl)methyl]benzamide
FORMUL      G6G    C35 H37 N9 O2

RESIDUE   G6H     74
CONECT      CBQ    4 OBP  HBQ HBQA HBQB
CONECT      OBP    2 CBQ  CAB
CONECT      CAB    3 OBP  CAC  CAA
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAA    3 CAB  OBO  CAF
CONECT      OBO    2 CAA  CBR
CONECT      CBR    4 OBO  HBR HBRA HBRB
CONECT      CAF    3 CAA  OBS  CAE
CONECT      OBS    2 CAF  CBT
CONECT      CBT    4 OBS  HBT HBTA HBTB
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAC  CAE  NAG
CONECT      NAG    3 CAD  CAH HNAG
CONECT      CAH    3 NAG  NAI  NAM
CONECT      NAI    2 CAH  CAJ
CONECT      NAM    2 CAH  CAL
CONECT      CAL    3 NAM  NAK  HAL
CONECT      NAK    2 CAL  CAJ
CONECT      CAJ    3 NAI  NAK  CAN
CONECT      CAN    3 CAJ  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  NAR  HAQ
CONECT      NAR    2 CAQ  CAS
CONECT      CAS    3 CAN  NAR  NAT
CONECT      NAT    3 CAS  CAU HNAT
CONECT      CAU    3 NAT  CAV  CAZ
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAZ    3 CAU  CBA  CAY
CONECT      CBA    4 CAZ  HBA HBAA HBAB
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAV  CAX  NBB
CONECT      NBB    3 CAW  CBC HNBB
CONECT      CBC    3 NBB  OBD  CBE
CONECT      OBD    1 CBC
CONECT      CBE    3 CBC  CBJ  CBF
CONECT      CBJ    3 CBE  CBI  HBJ
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBJ  CBH  CBK
CONECT      CBK    4 CBI  FBL  FBM  FBN
CONECT      FBL    1 CBK
CONECT      FBM    1 CBK
CONECT      FBN    1 CBK
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HAC    1 CAC
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT     HBTB    1 CBT
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HNAT    1 NAT
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HNBB    1 NBB
CONECT      HBJ    1 CBJ
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    G6H             74
HETNAM     G6H N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,
HETNAM   2 G6H 3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluor
HETNAM   3 G6H omethyl)benzamide
FORMUL      G6H    C32 H28 F3 N7 O4

RESIDUE   G6I     66
CONECT      CAA    4 OBC  H1   H2   H3
CONECT      OBC    2 CAA  CBH
CONECT      CBH    3 OBC  CAR  CAS
CONECT      CAR    3 CBH  CAP  H4
CONECT      CAP    3 CAR  CBF  H5
CONECT      CAS    3 CBH  CAQ  H6
CONECT      CAQ    3 CAS  CBF  H7
CONECT      CBF    3 CAP  CAQ  NBA
CONECT      NBA    3 CBF  CBK  H8
CONECT      CBK    3 NBA  NAY  NAW
CONECT      NAY    2 CBK  CBM
CONECT      NAW    2 CBK  CAJ
CONECT      CAJ    3 NAW  NAX  H9
CONECT      NAX    2 CAJ  CBM
CONECT      CBM    3 NAY  NAX  CBO
CONECT      CBO    3 CBM  CAN  CBN
CONECT      CAN    3 CBO  CAG  H10
CONECT      CAG    3 CAN  CAI  H11
CONECT      CAI    3 CAG  NAV  H12
CONECT      NAV    2 CAI  CBN
CONECT      CBN    3 CBO  NAV  NBB
CONECT      NBB    3 CBN  CBL  H13
CONECT      CBL    3 NBB  CAT  CBE
CONECT      CAT    3 CBL  CBG  H14
CONECT      CBE    3 CBL  CAB  CAM
CONECT      CAB    4 CBE  H15  H16  H17
CONECT      CAM    3 CBE  CAO  H18
CONECT      CAO    3 CAM  CBG  H19
CONECT      CBG    3 CAT  CAO  NAZ
CONECT      NAZ    3 CBG  CBD  H20
CONECT      CBD    3 NAZ  OAC  CBI
CONECT      OAC    1 CBD
CONECT      CBI    3 CBD  CAU  CAK
CONECT      CAU    3 CBI  CBJ  H21
CONECT      CAK    3 CBI  CAH  H22
CONECT      CAH    3 CAK  CAL  H23
CONECT      CAL    3 CAH  CBJ  H24
CONECT      CBJ    3 CAU  CAL  CBP
CONECT      CBP    4 CBJ  FAF  FAD  FAE
CONECT      FAF    1 CBP
CONECT      FAD    1 CBP
CONECT      FAE    1 CBP
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAR
CONECT      H5     1 CAP
CONECT      H6     1 CAS
CONECT      H7     1 CAQ
CONECT      H8     1 NBA
CONECT      H9     1 CAJ
CONECT      H10    1 CAN
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 NBB
CONECT      H14    1 CAT
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAM
CONECT      H19    1 CAO
CONECT      H20    1 NAZ
CONECT      H21    1 CAU
CONECT      H22    1 CAK
CONECT      H23    1 CAH
CONECT      H24    1 CAL
END   
HET    G6I             66
HETNAM     G6I N-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl
HETNAM   2 G6I }pyridin-2-yl)amino]-4-methylphenyl}-3-(trifluoromethyl
HETNAM   3 G6I )benzamide
FORMUL      G6I    C30 H24 F3 N7 O2

RESIDUE   G6K     61
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   C9
CONECT      C6     4 N5   C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   N10  H10
CONECT      C9     4 N5   C8   H11  H12
CONECT      N10    3 C8   C11  H13
CONECT      C11    3 N10  N12  N33
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C21
CONECT      C14    4 C13  N15  H14  H15
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17  H17  H18
CONECT      C17    4 C16  O18  H19  H20
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20  H21  H22
CONECT      C20    4 N15  C19  H23  H24
CONECT      C21    3 C13  C22  H25
CONECT      C22    3 C21  N23  N33
CONECT      N23    3 C22  C24  H26
CONECT      C24    3 N23  N25  S32
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  S32
CONECT      S32    2 C24  C31
CONECT      N33    2 C11  C22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 N10
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C17
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 N23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    G6K             61
HETNAM     G6K 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5
HETNAM   2 G6K ,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-
HETNAM   3 G6K 1-yl]propan-1-one
FORMUL      G6K    C22 H28 N8 O2 S1

RESIDUE   G6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    G6P             29
HETNAM     G6P ALPHA-D-GLUCOSE-6-PHOSPHATE
FORMUL      G6P    C6 H13 O9 P1

RESIDUE   G6Q     29
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    G6Q             29
HETNAM     G6Q GLUCOSE-6-PHOSPHATE
FORMUL      G6Q    C6 H13 O9 P1

RESIDUE   G6S     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    HO9
CONECT      O3     2 C3   HO3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      HO9    1 O9
END   
HET    G6S             28
HETNAM     G6S D-GALACTOSE-6-SULFATE
FORMUL      G6S    C6 H12 O9 S1

RESIDUE   G6X     72
CONECT      C1     3 C2   C42  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O18  H3
CONECT      C4     4 C3   C41  H4   H4A
CONECT      O5     2 C13  C41
CONECT      C6     3 C7   C13  O17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     4 N10  C15  H9   H9A
CONECT      N10    3 C9   C11  C19
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C42  H12 H12A
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C13  C15  C42
CONECT      C15    3 C8   C9   C14
CONECT      C16    4 O17  H16 H16A H16B
CONECT      O17    2 C6   C16
CONECT      O18    2 C3  HO18
CONECT      C19    4 N10  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    3 C24  C26  S33
CONECT      C26    3 N25  C27  O34
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  S33
CONECT      S33    4 N25  C32  O35  O36
CONECT      O34    1 C26
CONECT      O35    1 S33
CONECT      O36    1 S33
CONECT      C41    4 C4   O5   C42  H41
CONECT      C42    4 C1   C12  C14  C41
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H41    1 C41
END   
HET    G6X             72
HETSYN     G6X 2-[6-[(4aS,6R,8aS)-4a,5,9,10-tetrahydro-6-hydroxy-3-met
HETSYN   2 G6X hoxy-6H-benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]he
HETSYN   3 G6X xyl]-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
HETNAM     G6X 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahy
HETNAM   2 G6X dro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl
HETNAM   3 G6X ]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
FORMUL      G6X    C29 H34 N2 O6 S1

RESIDUE   G72     85
CONECT      C1     4 O1   C2   C10  H1
CONECT      F1     1 C26
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C26
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      F3     1 C26
CONECT      O3     2 C24  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      F4     1 C25
CONECT      O4     2 C30  HO4
CONECT      C5     3 C4   C6   C10
CONECT      F5     1 C25
CONECT      C6     3 C5   C7   H6
CONECT      F6     1 C25
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C20    4 C17  C21  C27  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    2 C21  C23
CONECT      C23    2 C22  C24
CONECT      C24    4 O3   C23  C25  C26
CONECT      C25    4 F4   F5   F6   C24
CONECT      C26    4 F1   F2   F3   C24
CONECT      C27    4 C20  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 O4   C29  C31  C32
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 C30  H32 H32A H32B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    G72             85
HETSYN     G72 1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,
HETSYN   2 G72 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole
HETSYN   3 G72 calciferol (Gemini-0072)
HETNAM     G72 (1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-
HETNAM   2 G72 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-
HETNAM   3 G72 1-yl]-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      G72    C31 H44 F6 O4

RESIDUE   G73     52
CONECT      C01    4 O02  H1   H2   H3
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C06
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C08  H5
CONECT      C06    3 C03  C07  H6
CONECT      C07    3 C06  C08  H7
CONECT      C08    3 C05  C07  N09
CONECT      N09    3 C08  C10  H8
CONECT      C10    3 N09  N11  C28
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N26
CONECT      N13    3 C12  C14  H9
CONECT      C14    3 N13  C15  C24
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H10  H11  H12
CONECT      C17    3 C15  C18  H13
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C21  H16
CONECT      C21    2 C20  N22
CONECT      N22    1 C21
CONECT      C23    3 C18  C24  H18
CONECT      C24    3 C14  C23  C25
CONECT      C25    4 C24  H19  H20  H21
CONECT      N26    2 C12  C27
CONECT      C27    3 N26  C28  N31
CONECT      C28    3 C10  C27  N29
CONECT      N29    3 C28  C30  H22
CONECT      C30    3 N29  N31  H23
CONECT      N31    2 C27  C30
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 N09
CONECT      H9     1 N13
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C19
CONECT      H16    1 C20
CONECT      H18    1 C23
CONECT      H19    1 C25
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 N29
CONECT      H23    1 C30
END   
HET    G73             52
HETNAM     G73 (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}am
HETNAM   2 G73 ino)-3,5-dimethylphenyl]prop-2-enenitrile
FORMUL      G73    C23 H21 N7 O1

RESIDUE   G74     51
CONECT      O88    1 C84
CONECT      C84    3 O88  O86  C82
CONECT      O86    2 C84  C3
CONECT      C3     4 O86  C5  H31C H32C
CONECT      C5     4 C3  H51C H52C H53C
CONECT      C82    4 C84  C63 H821 H822
CONECT      C63    4 C82  C57 H631 H632
CONECT      C57    4 C63  C59  N49  H57
CONECT      C59    4 C57  C61 H591 H592
CONECT      C61    4 C59  C73  C65  H61
CONECT      C73    4 C61  C71 H731 H732
CONECT      C71    4 C73  N69 H711 H712
CONECT      N69    3 C71  C65  H69
CONECT      C65    3 C61  N69  O66
CONECT      O66    1 C65
CONECT      N49    3 C57  C39  H49
CONECT      C39    3 N49  O47  O37
CONECT      O47    1 C39
CONECT      O37    2 C39  C1
CONECT      C1     4 O37  C2   C4   C6
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C4     4 C1  H41C H42C H43C
CONECT      C6     4 C1  H61C H62C H63C
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H57    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H49    1 N49
CONECT      H61    1 C61
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H69    1 N69
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
END   
HET    G74             51
HETNAM     G74 ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXO
HETNAM   2 G74 PYRROLIDIN-3-YL]PENTANOATE
FORMUL      G74    C16 H28 N2 O5

RESIDUE   G75     72
CONECT      O88    1 C84
CONECT      C84    3 O88  O86  C82
CONECT      O86    2 C84  C3
CONECT      C3     4 O86  C5  H31C H32C
CONECT      C5     4 C3  H51C H52C H53C
CONECT      C82    4 C84  C63 H821 H822
CONECT      C63    4 C82  C57 H631 H632
CONECT      C57    4 C63  C59  N49  H57
CONECT      C59    4 C57  C61 H591 H592
CONECT      C61    4 C59  C65  C73  H61
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71  H69
CONECT      C71    4 N69  C73 H711 H712
CONECT      C73    4 C61  C71 H731 H732
CONECT      N49    3 C57  C39  H49
CONECT      C39    3 N49  O47  C37
CONECT      O47    1 C39
CONECT      C37    4 C39  C41  N33  H37
CONECT      C41    4 C37  C51 H411 H412
CONECT      C51    3 C41  C55  C53
CONECT      C55    3 C51  C11  H55
CONECT      C11    3 C55  C9   H11
CONECT      C9     3 C11  C7   H9
CONECT      C7     3 C9   C53  H7
CONECT      C53    3 C51  C7   H53
CONECT      N33    3 C37  C31  H33
CONECT      C31    3 N33  O35  O1
CONECT      O35    1 C31
CONECT      O1     2 C31  C1
CONECT      C1     4 O1   C2  H11C H12C
CONECT      C2     3 C1   C4   C10
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C12  H8
CONECT      C12    3 C8   C10  H12
CONECT      C10    3 C2   C12  H10
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H57    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H49    1 N49
CONECT      H61    1 C61
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H69    1 N69
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H33    1 N33
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
END   
HET    G75             72
HETNAM     G75 ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}A
HETNAM   2 G75 MINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
FORMUL      G75    C28 H35 N3 O6

RESIDUE   G79     87
CONECT      C2     3 C3   C7   O39
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H3
CONECT      C7     3 C2   C6   H4
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  H8   H9   H10
CONECT      C15    4 C13  H11  H12  H13
CONECT      C16    4 N11  C17  H14  H15
CONECT      C17    4 C16  O18  C19  H16
CONECT      O18    2 C17  H17
CONECT      C19    4 C17  N20  C32  H18
CONECT      N20    3 C19  C21  H19
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C31  C44  H20
CONECT      C25    4 C26  C44  H21  H22
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  O28  C31  H25
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  O41  H26
CONECT      C30    4 C29  C31  C43  H27
CONECT      C31    4 C24  C27  C30  H28
CONECT      C32    4 C19  C38  H29  H30
CONECT      C33    3 C34  C38  H31
CONECT      C34    3 C33  C35  H32
CONECT      C35    3 C34  C36  H33
CONECT      C36    3 C35  C37  H34
CONECT      C37    3 C36  C38  H35
CONECT      C38    3 C32  C33  C37
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H36  H37  H38
CONECT      O41    2 C29  C42
CONECT      C42    4 O41  C43  H39  H40
CONECT      C43    4 C30  C42  H41  H42
CONECT      C44    4 C24  C25  H43  H44
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 O18
CONECT      H18    1 C19
CONECT      H19    1 N20
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C29
CONECT      H27    1 C30
CONECT      H28    1 C31
CONECT      H29    1 C32
CONECT      H30    1 C32
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C35
CONECT      H34    1 C36
CONECT      H35    1 C37
CONECT      H36    1 C40
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C43
CONECT      H42    1 C43
CONECT      H43    1 C44
CONECT      H44    1 C44
END   
HET    G79             87
HETNAM     G79 (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-
HETNAM   2 G79 4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](
HETNAM   3 G79 2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      G79    C32 H44 N2 O8 S1

RESIDUE   G7M     42
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CN7  C5
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    G7M             42
HETNAM     G7M N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      G7M    C11 H17 N5 O8 P1 1+

RESIDUE   G7P     31
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      C7     4 C6   P   H71C H72C
CONECT      P      4 C7   O3P  O2P  O1P
CONECT      O3P    2 P    H3P
CONECT      O2P    2 P    H2P
CONECT      O1P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 O2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    G7P             31
HETNAM     G7P 6,7-DIDEOXY-7-PHOSPHONO-BETA-D-GLUCO-HEPTOPYRANOSE
FORMUL      G7P    C7 H15 O8 P1

RESIDUE   G7X     70
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAO    3 CAN  CAY  HAO
CONECT      CAY    3 CAO  CAZ  CAX
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAM    3 CAN  CAW  CAL
CONECT      CAL    3 CAM  OAV  NAK
CONECT      OAV    1 CAL
CONECT      NAK    3 CAL  CAU  CAJ
CONECT      CAU    4 NAK  CBC HAU1 HAU2
CONECT      CBC    4 CAU  CBD HBC1 HBC2
CONECT      CBD    4 CBC  NBE HBD1 HBD2
CONECT      NBE    3 CBD HBE1 HBE2
CONECT      CAJ    4 NAK  CAB  CAI  HAJ
CONECT      CAB    4 CAJ  CAA  CAC  HAB
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAI    3 CAJ  NAH  NAT
CONECT      NAH    2 CAI  CAG
CONECT      CAG    3 NAH  CAF  CAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CLD  CAP
CONECT      CLD    1 CAE
CONECT      CAP    3 CAE  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAG  CAQ  CAS
CONECT      CAS    3 CAR  OBA  NAT
CONECT      OBA    1 CAS
CONECT      NAT    3 CAI  CAS  CBB
CONECT      CBB    4 NAT  CBG HBB1 HBB2
CONECT      CBG    3 CBB  CBH  CBF
CONECT      CBH    3 CBG  CBK  HBH
CONECT      CBK    3 CBH  CBJ  HBK
CONECT      CBJ    3 CBK  CBI  HBJ
CONECT      CBI    3 CBJ  CBF  HBI
CONECT      CBF    3 CBG  CBI  HBF
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAJ    1 CAJ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT      HAB    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBH    1 CBH
CONECT      HBF    1 CBF
CONECT      HBK    1 CBK
CONECT      HBJ    1 CBJ
CONECT      HBI    1 CBI
END   
HET    G7X             70
HETNAM     G7X ISPINESIB MESILATE
FORMUL      G7X    C30 H33 Cl1 N4 O2

RESIDUE   G80     76
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24  C26  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      C27    4 C26  N1  H271 H272
CONECT      C26    4 C23  C27 H261 H262
CONECT      N1     3 C25  C27  HN1
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HN1    1 N1
END   
HET    G80             76
HETNAM     G80 (3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAME
HETNAM   2 G80 THYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]AN
HETNAM   3 G80 NULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE
FORMUL      G80    C27 H43 N1 O4 S1

RESIDUE   G81     71
CONECT      O35    1 C31
CONECT      C31    3 O35  O1   N33
CONECT      O1     2 C31  C1
CONECT      C1     4 O1   C2   C4   C6
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C4     4 C1  H41C H42C H43C
CONECT      C6     4 C1  H61C H62C H63C
CONECT      N33    3 C31  C37  H33
CONECT      C37    4 N33  C41  C39  H37
CONECT      C41    4 C37  C51 H411 H412
CONECT      C51    3 C41  C53  C55
CONECT      C53    3 C51  C7   H53
CONECT      C7     3 C53  C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C55  H11
CONECT      C55    3 C51  C11  H55
CONECT      C39    3 C37  O47  N49
CONECT      O47    1 C39
CONECT      N49    3 C39  C57  H49
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61 H591 H592
CONECT      C61    4 C59  C73  C65  H61
CONECT      C73    4 C61  C71 H731 H732
CONECT      C71    4 C73  N69 H711 H712
CONECT      N69    3 C71  C65  H69
CONECT      C65    3 C61  N69  O66
CONECT      O66    1 C65
CONECT      C63    4 C57  C82 H631 H632
CONECT      C82    4 C63  C84 H821 H822
CONECT      C84    3 C82  O88  O86
CONECT      O88    1 C84
CONECT      O86    2 C84  C3
CONECT      C3     4 O86  C5  H31C H32C
CONECT      C5     4 C3  H51C H52C H53C
CONECT      H33    1 N33
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H49    1 N49
CONECT      H57    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H61    1 C61
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H69    1 N69
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
END   
HET    G81             71
HETNAM     G81 ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]A
HETNAM   2 G81 MINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
FORMUL      G81    C25 H37 N3 O6

RESIDUE   G82    100
CONECT      O88    1 C84
CONECT      C84    3 O88  O86  C82
CONECT      O86    2 C84  C3
CONECT      C3     4 O86  C5  H31C H32C
CONECT      C5     4 C3  H51C H52C H53C
CONECT      C82    4 C84  C63 H821 H822
CONECT      C63    4 C82  C57 H631 H632
CONECT      C57    4 C63  C59  N49  H57
CONECT      C59    4 C57  C61 H591 H592
CONECT      C61    4 C59  C73  C65  H61
CONECT      C73    4 C61  C71 H731 H732
CONECT      C71    4 C73  N69 H711 H712
CONECT      N69    3 C71  C65  H69
CONECT      C65    3 C61  N69  O66
CONECT      O66    1 C65
CONECT      N49    3 C57  C39  H49
CONECT      C39    3 N49  O47  C37
CONECT      O47    1 C39
CONECT      C37    4 C39  C41  N33  H37
CONECT      C41    4 C37  C51 H411 H412
CONECT      C51    3 C41  C55  C53
CONECT      C55    3 C51  C11  H55
CONECT      C11    3 C55  C9   H11
CONECT      C9     3 C11  C7   H9
CONECT      C7     3 C9   C53  H7
CONECT      C53    3 C51  C7   H53
CONECT      N33    3 C37  C31  H33
CONECT      C31    3 N33  O35  C23
CONECT      O35    1 C31
CONECT      C23    4 C31  C25  N21  H23
CONECT      C25    4 C23  C15 H251 H252
CONECT      C15    4 C25  C14 H151 H152
CONECT      C14    3 C15  O2   O1
CONECT      O2     2 C14  C29
CONECT      C29    4 O2   C45  C43  C12
CONECT      C45    4 C29 H451 H452 H453
CONECT      C43    4 C29 H431 H432 H433
CONECT      C12    4 C29 H121 H122 H123
CONECT      O1     1 C14
CONECT      N21    3 C23  C17  H21
CONECT      C17    3 N21  O19  O15
CONECT      O19    1 C17
CONECT      O15    2 C17  C13
CONECT      C13    4 O15  C4  H131 H132
CONECT      C4     3 C13  C2   C6
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C10  H1
CONECT      C10    3 C1   C8   H10
CONECT      C8     3 C10  C6   H8
CONECT      C6     3 C4   C8   H6
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H57    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H49    1 N49
CONECT      H61    1 C61
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H69    1 N69
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H33    1 N33
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H21    1 N21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H8     1 C8
END   
HET    G82            100
HETNAM     G82 ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL
HETNAM   2 G82 )-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1
HETNAM   3 G82 -PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
FORMUL      G82    C37 H50 N4 O9

RESIDUE   G83     97
CONECT      O19    1 C17
CONECT      C17    3 O19  O15  N21
CONECT      O15    2 C17  C13
CONECT      C13    4 O15  C4  H131 H132
CONECT      C4     3 C13  C6   C2
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C8   C1   H10
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C4   C1   H2
CONECT      N21    3 C17  C23  H21
CONECT      C23    4 N21  C25  C31  H23
CONECT      C25    4 C23  C14 H251 H252
CONECT      C14    3 C25  O1   O2
CONECT      O1     1 C14
CONECT      O2     2 C14  C29
CONECT      C29    4 O2   C12  C43  C45
CONECT      C12    4 C29 H121 H122 H123
CONECT      C43    4 C29 H431 H432 H433
CONECT      C45    4 C29 H451 H452 H453
CONECT      C31    3 C23  O35  N33
CONECT      O35    1 C31
CONECT      N33    3 C31  C37  H33
CONECT      C37    4 N33  C41  C39  H37
CONECT      C41    4 C37  C51 H411 H412
CONECT      C51    3 C41  C53  C55
CONECT      C53    3 C51  C7   H53
CONECT      C7     3 C53  C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C55  H11
CONECT      C55    3 C51  C11  H55
CONECT      C39    3 C37  O47  N49
CONECT      O47    1 C39
CONECT      N49    3 C39  C57  H49
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61 H591 H592
CONECT      C61    4 C59  C73  C65  H61
CONECT      C73    4 C61  C71 H731 H732
CONECT      C71    4 C73  N69 H711 H712
CONECT      N69    3 C71  C65  H69
CONECT      C65    3 C61  N69  O66
CONECT      O66    1 C65
CONECT      C63    4 C57  C82 H631 H632
CONECT      C82    4 C63  C84 H821 H822
CONECT      C84    3 C82  O88  O86
CONECT      O88    1 C84
CONECT      O86    2 C84  C3
CONECT      C3     4 O86  C5  H31C H32C
CONECT      C5     4 C3  H51C H52C H53C
CONECT      H21    1 N21
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H33    1 N33
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H49    1 N49
CONECT      H57    1 C57
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H61    1 C61
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H69    1 N69
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
END   
HET    G83             97
HETNAM     G83 ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)
HETNAM   2 G83 -3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-
HETNAM   3 G83 PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE
FORMUL      G83    C36 H48 N4 O9

RESIDUE   G84    109
CONECT      C1     3 C2   C8   C10
CONECT      C2     3 C1   C4   C18
CONECT      C3     4 C5   O86  H3   H3A
CONECT      C4     4 C2   C6   C13  H4
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      C6     3 C4   C8   C22
CONECT      C7     3 C9   C53  H7
CONECT      C8     3 C1   C6   C19
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C1   C15  H10
CONECT      C11    3 C9   C55  H11
CONECT      C12    4 C29  H12 H12A H12B
CONECT      C13    4 C4   O15  H13 H13A
CONECT      C14    4 C25  H14 H14A H14B
CONECT      C15    3 C10  C16  H15
CONECT      O15    2 C13  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 O15  O19  N21
CONECT      C18    3 C2   C16  H18
CONECT      C19    3 C8   C20  H19
CONECT      O19    1 C17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      N21    3 C17  C23 HN21
CONECT      C22    3 C6   C21  H22
CONECT      C23    4 N21  C25  C31  H23
CONECT      C25    4 C14  C23  O27  H25
CONECT      O27    2 C25  C29
CONECT      C29    4 C12  O27  C43  C45
CONECT      C31    3 C23  N33  O35
CONECT      N33    3 C31  C37 HN33
CONECT      O35    1 C31
CONECT      C37    4 N33  C39  C41  H37
CONECT      C39    3 C37  O47  N49
CONECT      C41    4 C37  C51  H41 H41A
CONECT      C43    4 C29  H43 H43A H43B
CONECT      C45    4 C29  H45 H45A H45B
CONECT      O47    1 C39
CONECT      N49    3 C39  C57 HN49
CONECT      C51    3 C41  C53  C55
CONECT      C53    3 C7   C51  H53
CONECT      C55    3 C11  C51  H55
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 C82  O86  O88
CONECT      O86    2 C3   C84
CONECT      O88    1 C84
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HN33    1 N33
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT     HN49    1 N49
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
END   
HET    G84            109
HETNAM     G84 O-tert-butyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-thr
HETNAM   2 G84 eonyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-
HETNAM   3 G84 yl]pentan-2-yl}-L-phenylalaninamide
FORMUL      G84    C43 H54 N4 O8

RESIDUE   G85     95
CONECT      C17    3 O19  O15  N21
CONECT      O19    1 C17
CONECT      O15    2 C17  C13
CONECT      C13    4 O15  C4   H13 H13A
CONECT      C4     3 C13  C2   C6
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C10  H1
CONECT      C10    3 C1   C8   H10
CONECT      C8     3 C10  C6   H8
CONECT      C6     3 C4   C8   H6
CONECT      C31    3 O35  C23  N33
CONECT      N21    3 C17  C23 HN21
CONECT      O35    1 C31
CONECT      C12    4 C29  H12 H12A H12B
CONECT      C45    4 C29  H45 H45A H45B
CONECT      C43    4 C29  H43 H43A H43B
CONECT      C23    4 C31  N21  C25  H23
CONECT      C25    4 C23  O27  H25 H25A
CONECT      C29    4 C12  C45  C43  O27
CONECT      O27    2 C25  C29
CONECT      N33    3 C31  C37 HN33
CONECT      C37    4 N33  C39  C41  H37
CONECT      C39    3 C37  O47  N49
CONECT      O47    1 C39
CONECT      C41    4 C37  C51  H41 H41A
CONECT      C51    3 C41  C53  C55
CONECT      C53    3 C51  C7   H53
CONECT      C55    3 C51  C11  H55
CONECT      C7     3 C53  C9   H7
CONECT      C11    3 C55  C9   H11
CONECT      C9     3 C7   C11  H9
CONECT      O86    2 C3   C84
CONECT      C3     4 O86  C5   H3   H3A
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      N49    3 C39  C57 HN49
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 O86  C82  O88
CONECT      O88    1 C84
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN21    1 N21
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN33    1 N33
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT     HN49    1 N49
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
END   
HET    G85             95
HETNAM     G85 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-
HETNAM   2 G85 ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-
HETNAM   3 G85 L-phenylalaninamide
FORMUL      G85    C35 H48 N4 O8

RESIDUE   G86     97
CONECT      C1     4 C13  H1   H1A  H1B
CONECT      C2     4 C13  H2   H2A  H2B
CONECT      C3     4 C5   O86  H3   H3A
CONECT      C4     4 C13  H4   H4A  H4B
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      C7     3 C9   C53  H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C55  H11
CONECT      C12    4 C29  H12 H12A H12B
CONECT      C13    4 C1   C2   C4   O15
CONECT      C14    4 C25  H14 H14A H14B
CONECT      O15    2 C13  C17
CONECT      C17    3 O15  O19  N21
CONECT      O19    1 C17
CONECT      N21    3 C17  C23 HN21
CONECT      C23    4 N21  C25  C31  H23
CONECT      C25    4 C14  C23  O27  H25
CONECT      O27    2 C25  C29
CONECT      C29    4 C12  O27  C43  C45
CONECT      C31    3 C23  N33  O35
CONECT      N33    3 C31  C37 HN33
CONECT      O35    1 C31
CONECT      C37    4 N33  C39  C41  H37
CONECT      C39    3 C37  O47  N49
CONECT      C41    4 C37  C51  H41 H41A
CONECT      C43    4 C29  H43 H43A H43B
CONECT      C45    4 C29  H45 H45A H45B
CONECT      O47    1 C39
CONECT      N49    3 C39  C57 HN49
CONECT      C51    3 C41  C53  C55
CONECT      C53    3 C7   C51  H53
CONECT      C55    3 C11  C51  H55
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 C82  O86  O88
CONECT      O86    2 C3   C84
CONECT      O88    1 C84
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HN33    1 N33
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT     HN49    1 N49
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
END   
HET    G86             97
HETNAM     G86 N-(tert-butoxycarbonyl)-O-tert-butyl-L-threonyl-N-{(2R)
HETNAM   2 G86 -5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-y
HETNAM   3 G86 l}-L-phenylalaninamide
FORMUL      G86    C33 H52 N4 O8

RESIDUE   G88     25
CONECT      O6     1 C6
CONECT      C6     3 O6   O7   C5
CONECT      O7     2 C6   H7
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C2  H4C1 H4C2
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     3 C2   O5   O4
CONECT      O5     2 C3   H5
CONECT      O4     1 C3
CONECT      C1     4 C2   P1  H1C1 H1C2
CONECT      P1     4 C1   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   H3
CONECT      O1     2 P1   H1
CONECT      H7     1 O7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 O5
CONECT      H3     1 O3
CONECT      H1     1 O1
END   
HET    G88             25
HETNAM     G88 (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID
FORMUL      G88    C6 H11 O7 P1

RESIDUE   G89     80
CONECT      C21    3 O22  O23  N20
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  O41  H29
CONECT      C30    4 C26  C29  C31  H30
CONECT      C31    4 C24  C30  H31 H31A
CONECT      O41    2 C29 HO41
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C6   C2   H7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   O39
CONECT      O39    2 C2   C40
CONECT      C40    4 O39  H40 H40A H40B
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO41    1 O41
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    G89             80
HETNAM     G89 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura
HETNAM   2 G89 n-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl
HETNAM   3 G89 ](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
FORMUL      G89    C29 H40 N2 O8 S1

RESIDUE   G8M     23
CONECT      CD     3 OE1  OE2  CG
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      CG     4 CD   CB   C7   HG2
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H2   H1
CONECT      CB     4 CG   CA   C6   HB2
CONECT      C6     4 CB   C7   H9   H10
CONECT      C7     4 CG   C6   H11  H12
CONECT      HE2    1 OE2
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H2     1 N
CONECT      H1     1 N
CONECT      HB2    1 CB
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    G8M             23
HETSYN     G8M (2S,1'R,2'S)-2-(2'-carboxycyclobutyl)glycine
HETNAM     G8M (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclobutanecarboxyl
HETNAM   2 G8M ic acid
FORMUL      G8M    C7 H11 N1 O4

RESIDUE   G90     52
CONECT      N1     1 C12
CONECT      C12    2 N1   C7
CONECT      C7     3 C12  C6   C8
CONECT      C6     3 C7   C11  O2
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      O2     2 C6   C5
CONECT      C5     4 O2   C4  H51C H52C
CONECT      C4     4 C5   O1   C3   H4
CONECT      O1     2 C4   H1
CONECT      C3     4 C4   N   H31C H32C
CONECT      N      3 C3   CA   H
CONECT      CA     4 N    C1   C2   CB
CONECT      C1     4 CA  H11C H12C H13C
CONECT      C2     4 CA  H21C H22C H23C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H4     1 C4
CONECT      H1     1 O1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H      1 N
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HE1    1 NE1
END   
HET    G90             52
HETSYN     G90 BUCINDOLOL
HETNAM     G90 2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amin
HETNAM   2 G90 o]-2-oxidanyl-propoxy]benzenecarbonitrile
FORMUL      G90    C22 H25 N3 O2

RESIDUE   G93     58
CONECT      C3     2 C2   C4
CONECT      N2     3 C15  C13  C12
CONECT      N3     2 C1   C15
CONECT      C2     3 C3   N1   C1
CONECT      O2     2 C9   C10
CONECT      N1     2 C2   C8
CONECT      C1     3 N3   C2   C12
CONECT      N6     3 C17  HN6 HN6A
CONECT      C17    3 N6   N5   C16
CONECT      N5     2 C17  O3
CONECT      O3     2 N5   N4
CONECT      N4     2 O3   C16
CONECT      C16    3 C17  N4   C15
CONECT      C15    3 N2   N3   C16
CONECT      C13    4 N2   C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C4     2 C3   C5
CONECT      C5     4 C4   C7   C6   O1
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C5   HO1
CONECT      C12    3 N2   C1   C9
CONECT      C9     3 O2   C12  C8
CONECT      C8     3 N1   C9   H8
CONECT      C10    4 O2   C11  H10 H10A
CONECT      C11    4 C10  C18  C21  H11
CONECT      C18    4 C11  N7   H18 H18A
CONECT      N7     3 C18  C19  HN7
CONECT      C19    4 N7   C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C11  C20  H21 H21A
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    G93             58
HETNAM     G93 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-pip
HETNAM   2 G93 eridin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-me
HETNAM   3 G93 thylbut-3-yn-2-ol
FORMUL      G93    C21 H27 N7 O3

RESIDUE   G95     44
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C2     4 C1   C15  N2   H2
CONECT      C3     3 C4   O1   N2
CONECT      C4     3 C3   C5   S1
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   N3   H10
CONECT      C8     3 C9   C7   C14
CONECT      C7     3 C8   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      S1     2 C4   C7
CONECT      O1     1 C3
CONECT      N1     3 C1   HN1 HN1A
CONECT      C12    3 C13  N4   H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C8   C13  C11
CONECT      C15    3 C2   C16  C20
CONECT      N2     3 C2   C3   HN2
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      N3     2 C10  C11
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C11    3 C14  N3   N4
CONECT      N4     3 C12  C11  HN4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
END   
HET    G95             44
HETNAM     G95 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyri
HETNAM   2 G95 din-4-yl)thiophene-2-carboxamide
FORMUL      G95    C20 H18 N4 O1 S1

RESIDUE   G96     61
CONECT      N1     2 C9   O2
CONECT      N3     3 C8   HN3 HN3A
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 O1   C23  H7   H7A
CONECT      C8     3 N3   C9   N2
CONECT      C10    3 N4   C11  O1
CONECT      C13    2 C17  C12
CONECT      C15    3 C14  N5   C11
CONECT      C17    2 C13  C18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C22  N5   H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C24    4 C23  C1   H24 H24A
CONECT      O3     2 C18  HO3
CONECT      C18    4 C17  C20  O3   C19
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C12    3 C13  N4   C14
CONECT      N4     2 C10  C12
CONECT      C14    3 C15  C12  N6
CONECT      N6     2 C14  C16
CONECT      C16    3 N6   N5   C9
CONECT      N5     3 C15  C21  C16
CONECT      C9     3 N1   C8   C16
CONECT      O2     2 N1   N2
CONECT      N2     2 C8   O2
CONECT      C11    3 C10  C15  H11
CONECT      O1     2 C7   C10
CONECT      C23    4 C7   C24  N7   H23
CONECT      N7     3 C23  HN7 HN7A
CONECT      C1     3 C6   C24  C2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      HO3    1 O3
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H11    1 C11
CONECT      H23    1 C23
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    G96             61
HETNAM     G96 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-
HETNAM   2 G96 phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl
HETNAM   3 G96 ]-2-methylbut-3-yn-2-ol
FORMUL      G96    C24 H27 N7 O3

RESIDUE   G97     43
CONECT      CAH    3 CAE  CAW  HAH
CONECT      CAE    3 CAH  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAI  HAF
CONECT      CAI    3 CAF  CAW  HAI
CONECT      CAW    3 CAH  CAI  C2
CONECT      C2     3 CAW  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAM  C5
CONECT      CAM    3 C4   CAU  HAM
CONECT      CAU    3 CAM  NAQ  CAK
CONECT      NAQ    3 CAU  CAT HNAQ
CONECT      CAT    3 NAQ  OAB  CAC
CONECT      OAB    1 CAT
CONECT      CAC    3 CAT  CAA  HAC
CONECT      CAA    3 CAC  HAA HAAA
CONECT      CAK    3 CAU  CAL  HAK
CONECT      CAL    3 CAK  C5   HAL
CONECT      C5     3 C4   CAL  C6
CONECT      C6     3 N1   C5   NAR
CONECT      NAR    3 C6   CAV HNAR
CONECT      CAV    3 NAR  CAJ  NAN
CONECT      CAJ    3 CAV  CAG  HAJ
CONECT      CAG    3 CAJ  NAS  HAG
CONECT      NAS    3 CAG  NAN HNAS
CONECT      NAN    2 CAV  NAS
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT     HNAQ    1 NAQ
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAR    1 NAR
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT     HNAS    1 NAS
END   
HET    G97             43
HETSYN     G97 N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acr
HETSYN   2 G97 ylamide
HETNAM     G97 N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]pro
HETNAM   2 G97 p-2-enamide
FORMUL      G97    C20 H16 N6 O1

RESIDUE   G98     65
CONECT      N1     2 C3   C1
CONECT      N3     2 C4   C5
CONECT      C4     3 N3   N2   C9
CONECT      C5     3 N3   C6   C3
CONECT      C6     3 C5   C2   N2
CONECT      C7     4 C8   N2   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C10    3 C9   N6   N5
CONECT      C13    4 C15  O2   C14  C12
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      O2     2 C13  HO2
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C3   H11
CONECT      C3     3 N1   C5   C11
CONECT      C1     3 N1   O3   C2
CONECT      O3     2 C1   C16
CONECT      C16    4 C17  O3   C19  H16
CONECT      C19    3 C20  C24  C16
CONECT      C23    3 C22  C24  H23
CONECT      C18    4 C17  N7   H18 H18A
CONECT      N7     3 C18  HN7 HN7A
CONECT      C2     3 C6   C1   H2
CONECT      N2     3 C4   C6   C7
CONECT      C9     3 C4   C10  N4
CONECT      N6     3 C10  HN6 HN6A
CONECT      N5     3 C10  O1   HN5
CONECT      O1     2 N5   N4
CONECT      N4     3 C9   O1   HN4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HO2    1 O2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN5    1 N5
CONECT      HN4    1 N4
END   
HET    G98             65
HETNAM     G98 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S
HETNAM   2 G98 )-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]
HETNAM   3 G98 pyridin-4-yl]-2-methylbut-3-en-2-ol
FORMUL      G98    C24 H31 N7 O3

RESIDUE   G9D     37
CONECT      N11    3 CAH  CAI  CAJ
CONECT      N12    2 N13  CAO
CONECT      N13    3 N12  CAP HN13
CONECT      N14    3 CAE  CAQ HN14
CONECT      OAA    1 CAP
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAQ  HAC
CONECT      CAD    3 CAB  CAS  HAD
CONECT      CAE    3 N14  CAR  HAE
CONECT      CAF    4 CAH  OAN  HAF HAFA
CONECT      CAG    4 CAI  OAN  HAG HAGA
CONECT      CAH    4 N11  CAF  HAH HAHA
CONECT      CAI    4 N11  CAG  HAI HAIA
CONECT      CAJ    4 N11  CAO  HAJ HAJA
CONECT      OAN    2 CAF  CAG
CONECT      CAO    3 N12  CAJ  CAR
CONECT      CAP    3 N13  OAA  CAS
CONECT      CAQ    3 N14  CAC  CAT
CONECT      CAR    3 CAE  CAO  CAT
CONECT      CAS    3 CAD  CAP  CAT
CONECT      CAT    3 CAQ  CAR  CAS
CONECT     HN13    1 N13
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HN14    1 N14
END   
HET    G9D             37
HETNAM     G9D 3-(morpholin-4-ylmethyl)-1,5-dihydro-6H-[1,2]diazepino[
HETNAM   2 G9D 4,5,6-cd]indol-6-one
FORMUL      G9D    C15 H16 N4 O2

RESIDUE   G9F     51
CONECT      N11    3 CAA  CAB  CAN
CONECT      N12    2 CAW  CAX
CONECT      N13    3 CAO  CAW  CAY
CONECT      N14    3 CAL  CAS HN14
CONECT      CAA    4 N11  HAA HAAA HAAB
CONECT      CAB    4 N11  HAB HABA HABB
CONECT      OAC    1 CAS
CONECT      CAD    3 CAE  CAJ  HAD
CONECT      CAE    3 CAD  CAV  HAE
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAG    3 CAI  CAT  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAU  HAI
CONECT      CAJ    3 CAD  CAX  HAJ
CONECT      CAK    4 CAM  CAN  HAK HAKA
CONECT      CAL    4 N14  CAO  HAL HALA
CONECT      CAM    4 CAK  OAR  HAM HAMA
CONECT      CAN    4 N11  CAK  HAN HANA
CONECT      CAO    4 N13  CAL  HAO HAOA
CONECT      OAR    2 CAM  CAT
CONECT      CAS    3 N14  OAC  CAV
CONECT      CAT    3 CAF  CAG  OAR
CONECT      CAU    3 CAH  CAI  CAW
CONECT      CAV    3 CAE  CAS  CAY
CONECT      CAW    3 N12  N13  CAU
CONECT      CAX    3 N12  CAJ  CAY
CONECT      CAY    3 N13  CAV  CAX
CONECT     HN14    1 N14
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    G9F             51
HETSYN     G9F 1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro-7H-2
HETSYN   2 G9F ,7,9a-triaza-benzo[cd]azulen-6
HETNAM     G9F 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimida
HETNAM   2 G9F zo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
FORMUL      G9F    C21 H24 N4 O2

RESIDUE   G9G     40
CONECT      N11    3 CAA  CAI  CAJ
CONECT      N12    3 CAK  CAL  CAO
CONECT      N13    3 CAP  CAQ HN13
CONECT      N14    2 CAO  CAT
CONECT      CAA    4 N11  HAA HAAA HAAB
CONECT      OAB    1 CAP
CONECT      CAC    3 CAD  CAF  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAH  CAO  HAE
CONECT      CAF    3 CAC  CAR  HAF
CONECT      CAG    3 CAD  CAS  HAG
CONECT      CAH    3 CAE  CAQ  HAH
CONECT      CAI    4 N11  CAK  HAI HAIA
CONECT      CAJ    4 N11  CAL  HAJ HAJA
CONECT      CAK    4 N12  CAI  HAK HAKA
CONECT      CAL    4 N12  CAJ  HAL HALA
CONECT      CAO    3 N12  N14  CAE
CONECT      CAP    3 N13  OAB  CAR
CONECT      CAQ    3 N13  CAH  CAT
CONECT      CAR    3 CAF  CAP  CAS
CONECT      CAS    3 CAG  CAR  CAT
CONECT      CAT    3 N14  CAQ  CAS
CONECT     HN13    1 N13
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    G9G             40
HETNAM     G9G 2-(4-methylpiperazin-1-yl)benzo[c][1,5]naphthyridin-6(5
HETNAM   2 G9G H)-one
FORMUL      G9G    C17 H18 N4 O1

RESIDUE   G9H     34
CONECT      N11    3 CAA  CAB  CAI
CONECT      N12    2 CAN  CAO
CONECT      N13    3 CAH  CAN  CAP
CONECT      N14    3 CAG  CAL HN14
CONECT      CAA    4 N11  HAA HAAA HAAB
CONECT      CAB    4 N11  HAB HABA HABB
CONECT      OAC    1 CAL
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAM  HAE
CONECT      CAF    3 CAD  CAO  HAF
CONECT      CAG    4 N14  CAH  HAG HAGA
CONECT      CAH    4 N13  CAG  HAH HAHA
CONECT      CAI    4 N11  CAN  HAI HAIA
CONECT      CAL    3 N14  OAC  CAM
CONECT      CAM    3 CAE  CAL  CAP
CONECT      CAN    3 N12  N13  CAI
CONECT      CAO    3 N12  CAF  CAP
CONECT      CAP    3 N13  CAM  CAO
CONECT     HN14    1 N14
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
END   
HET    G9H             34
HETSYN     G9H 1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benz
HETSYN   2 G9H o[cd]azulen-6-one
HETNAM     G9H 2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][
HETNAM   2 G9H 1,4]benzodiazepin-7(4H)-one
FORMUL      G9H    C13 H16 N4 O1

RESIDUE   G9I     54
CONECT      N11    3 CAN  CAO  CAQ
CONECT      N12    2 CAX  CAY
CONECT      N13    3 CAP  CAX  CAZ
CONECT      N14    3 CAK  CAT HN14
CONECT      OAA    1 CAT
CONECT      CAB    3 CAC  CAH  HAB
CONECT      CAC    3 CAB  CAW  HAC
CONECT      CAD    3 CAF  CAU  HAD
CONECT      CAE    3 CAG  CAU  HAE
CONECT      CAF    3 CAD  CAV  HAF
CONECT      CAG    3 CAE  CAV  HAG
CONECT      CAH    3 CAB  CAY  HAH
CONECT      CAI    4 CAJ  CAN  HAI HAIA
CONECT      CAJ    4 CAI  CAO  HAJ HAJA
CONECT      CAK    4 N14  CAP  HAK HAKA
CONECT      CAL    4 CAM  CAU  HAL HALA
CONECT      CAM    4 CAL  CAX  HAM HAMA
CONECT      CAN    4 N11  CAI  HAN HANA
CONECT      CAO    4 N11  CAJ  HAO HAOA
CONECT      CAP    4 N13  CAK  HAP HAPA
CONECT      CAQ    4 N11  CAV  HAQ HAQA
CONECT      CAT    3 N14  OAA  CAW
CONECT      CAU    3 CAD  CAE  CAL
CONECT      CAV    3 CAF  CAG  CAQ
CONECT      CAW    3 CAC  CAT  CAZ
CONECT      CAX    3 N12  N13  CAM
CONECT      CAY    3 N12  CAH  CAZ
CONECT      CAZ    3 N13  CAW  CAY
CONECT     HN14    1 N14
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    G9I             54
HETSYN     G9I 1-[2-(4-Pyrrolidin-1-ylmethyl-phenyl)-ethyl]-8,9-dihydr
HETSYN   2 G9I o-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
HETNAM     G9I 2-{2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl}-5,6-dihydr
HETNAM   2 G9I oimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one
FORMUL      G9I    C23 H26 N4 O1

RESIDUE   G9L     50
CONECT      N11    3 CAL  CAM  CAN
CONECT      N12    3 CAO  CAP  CAR
CONECT      N13    3 CAT  CAV HN13
CONECT      OAA    1 CAR
CONECT      OAB    1 CAV
CONECT      FAC    1 CAS
CONECT      CAD    3 CAE  CAS  HAD
CONECT      CAE    3 CAD  CAW  HAE
CONECT      CAF    3 CAS  CAX  HAF
CONECT      CAG    4 CAH  CAI  HAG HAGA
CONECT      CAH    4 CAG  CAL  HAH HAHA
CONECT      CAI    4 CAG  CAM  HAI HAIA
CONECT      CAJ    4 CAN  CAR  HAJ HAJA
CONECT      CAK    4 CAO  CAT  HAK HAKA
CONECT      CAL    4 N11  CAH  HAL HALA
CONECT      CAM    4 N11  CAI  HAM HAMA
CONECT      CAN    4 N11  CAJ  HAN HANA
CONECT      CAO    4 N12  CAK  HAO HAOA
CONECT      CAP    4 N12  CAU  HAP HAPA
CONECT      CAR    3 N12  OAA  CAJ
CONECT      CAS    3 FAC  CAD  CAF
CONECT      CAT    3 N13  CAK  CAU
CONECT      CAU    3 CAP  CAT  CAW
CONECT      CAV    3 N13  OAB  CAX
CONECT      CAW    3 CAE  CAU  CAX
CONECT      CAX    3 CAF  CAV  CAW
CONECT     HN13    1 N13
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    G9L             50
HETNAM     G9L 8-fluoro-2-(3-piperidin-1-ylpropanoyl)-1,3,4,5-tetrahyd
HETNAM   2 G9L robenzo[c][1,6]naphthyridin-6(2H)-one
FORMUL      G9L    C20 H24 F1 N3 O2

RESIDUE   G9M     57
CONECT      C      3 O    CA   N13
CONECT      O      1 C
CONECT      CA     4 C    N12  HA   HAA
CONECT      N11    3 CAM  CAN  CBB
CONECT      N12    3 CA   CAO  CAP
CONECT      N13    3 C    CAV HN13
CONECT      N14    3 CAW  CAX HN14
CONECT      N15    2 CAV  CBA
CONECT      OAB    1 CAW
CONECT      CAC    3 CAD  CAF  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAH  CAV  HAE
CONECT      CAF    3 CAC  CAY  HAF
CONECT      CAG    3 CAD  CAZ  HAG
CONECT      CAH    3 CAE  CAX  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  CAN  HAJ HAJA
CONECT      CAK    4 CAO  CBB  HAK HAKA
CONECT      CAL    4 CAP  CBB  HAL HALA
CONECT      CAM    4 N11  CAI  HAM HAMA
CONECT      CAN    4 N11  CAJ  HAN HANA
CONECT      CAO    4 N12  CAK  HAO HAOA
CONECT      CAP    4 N12  CAL  HAP HAPA
CONECT      CAV    3 N13  N15  CAE
CONECT      CAW    3 N14  OAB  CAY
CONECT      CAX    3 N14  CAH  CBA
CONECT      CAY    3 CAF  CAW  CAZ
CONECT      CAZ    3 CAG  CAY  CBA
CONECT      CBA    3 N15  CAX  CAZ
CONECT      CBB    4 N11  CAK  CAL  HBB
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HN13    1 N13
CONECT     HN14    1 N14
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HBB    1 CBB
END   
HET    G9M             57
HETNAM     G9M N-(6-oxo-5,6-dihydrobenzo[c][1,5]naphthyridin-2-yl)-2-(
HETNAM   2 G9M 4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
FORMUL      G9M    C23 H27 N5 O2

RESIDUE   G9P     33
CONECT      N11    3 CAK  CAN HN11
CONECT      OAA    1 CAN
CONECT      OAB    2 SAV HOAB
CONECT      OAC    1 SAV
CONECT      OAD    1 SAV
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAQ  HAF
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAH    3 CAI  CAO  HAH
CONECT      CAI    3 CAH  CAP  HAI
CONECT      CAJ    3 CAO  CAS  HAJ
CONECT      CAK    4 N11  CAU  HAK HAKA
CONECT      OAM    2 CAP  CAQ
CONECT      CAN    3 N11  OAA  CAR
CONECT      CAO    3 CAH  CAJ  SAV
CONECT      CAP    3 CAI  OAM  CAS
CONECT      CAQ    3 CAF  OAM  CAT
CONECT      CAR    3 CAG  CAN  CAT
CONECT      CAS    3 CAJ  CAP  CAU
CONECT      CAT    3 CAQ  CAR  CAU
CONECT      CAU    4 CAK  CAS  CAT  HAU
CONECT      SAV    4 OAB  OAC  OAD  CAO
CONECT     HN11    1 N11
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAU    1 CAU
END   
HET    G9P             33
HETSYN     G9P 1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)
HETSYN   2 G9P -one-10-sulphonic acid
HETNAM     G9P (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoq
HETNAM   2 G9P uinoline-10-sulfonic acid
FORMUL      G9P    C15 H11 N1 O5 S1

RESIDUE    GA      1
END   
HET    GA               1
HETNAM     GA  GALLIUM (III) ION
FORMUL      GA     Ga1 3+

RESIDUE   GA0     51
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CD3  CA3
CONECT      CD3    4 N3   CG3 HD31 HD32
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CD3  CB3 HG31 HG32
CONECT      C3     3 CA3  O3   NN
CONECT      O3     1 C3
CONECT      NN     3 C3   C4   HNN
CONECT      C4     3 NN   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C4   C12  H13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HNN    1 NN
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    GA0             51
HETSYN     GA0 GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE
HETNAM     GA0 GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE
FORMUL      GA0    C20 H24 N4 O3

RESIDUE   GA2     31
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      C4     3 N9   N3   C5
CONECT      C8     3 N9   N7   H8
CONECT      C4'    4 O4'  C2' H4'1 H4'2
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C4'  C3'  O1'  H2'
CONECT      O1'    2 C2'  C1'
CONECT      C1'    4 O1'  N9  H1'1 H1'2
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C8   C5
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HO4'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GA2             31
HETNAM     GA2 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE
FORMUL      GA2    C9 H13 N5 O4

RESIDUE   GA3     47
CONECT      O71    2 C7  HO71
CONECT      C7     3 O71  O72  C6
CONECT      O72    1 C7
CONECT      C6     4 C7   C5   C8   H6
CONECT      C5     4 C6   C10  C4   H5
CONECT      C8     4 C6   C15  C14  C9
CONECT      C15    4 C8   C16  H15 H15A
CONECT      C16    3 C15  C17  C13
CONECT      C17    3 C16  H17 H17A
CONECT      C13    4 C16  C14  O13  C12
CONECT      C14    4 C8   C13  H14 H14A
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C10    4 C5   C9   O92  C1
CONECT      O92    2 C10  C19
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   O31  C4   H3
CONECT      O31    2 C3  HO31
CONECT      C4     4 C5   C3   C18  C19
CONECT      C18    4 C4   H18 H18A H18B
CONECT      C19    3 O92  C4   O91
CONECT      O91    1 C19
CONECT     HO71    1 O71
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HO31    1 O31
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    GA3             47
HETSYN     GA3 (1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-
HETSYN   2 GA3 8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-
HETSYN   3 GA3 4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carb
HETSYN   4 GA3 oxylic acid
HETNAM     GA3 GIBBERELLIN A3
FORMUL      GA3    C19 H22 O6

RESIDUE   GA4     48
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O31  C4   H3
CONECT      O31    2 C3   HO3
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
CONECT      C8     4 C6   C9   C14  C15
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   O92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C16  H13
CONECT      C14    4 C8   C13 H141 H142
CONECT      C15    4 C8   C16 H151 H152
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16 H171 H172
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    3 C4   O91  O92
CONECT      O91    1 C19
CONECT      O92    2 C10  C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O72
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    GA4             48
HETNAM     GA4 GIBBERELLIN A4
FORMUL      GA4    C19 H24 O5

RESIDUE   GA9     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL3
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  BR1
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  BR2
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O4     2 C22  HO4
CONECT      O3     2 C16  HO3
CONECT      BR1    1 C15
CONECT      BR2    1 C21
CONECT      CL3    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO4    1 O4
CONECT      HO3    1 O3
END   
HET    GA9             44
HETSYN     GA9 4-CHLORO-3',3"-DIBROMOPHENOL-1,8-NAPHTHALEIN
HETNAM     GA9 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[D
HETNAM   2 GA9 E]ISOCHROMEN-1-ONE
FORMUL      GA9    C24 H13 Br2 Cl1 O4

RESIDUE   GAA     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C9   O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAA             36
HETNAM     GAA METANITROPHENYL-ALPHA-D-GALACTOSIDE
FORMUL      GAA    C12 H15 N1 O8

RESIDUE   GAB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N3     3 C3  HN31 HN32
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GAB             17
HETSYN     GAB GABACULINE
HETNAM     GAB 3-AMINOBENZOIC ACID
FORMUL      GAB    C7 H7 N1 O2

RESIDUE   GAC     89
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      C7A    4 C1A  C5A H7A1 H7A2
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A HOA4
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      N4B    3 C1A  C4B  HN4
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O1D    2 C1D HOD1
CONECT      O2D    2 C2D HOD2
CONECT      O3D    2 C3D HOD3
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HOD6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA4    1 O4A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      HN4    1 N4B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC6    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD1    1 O1D
CONECT     HOD2    1 O2D
CONECT     HOD3    1 O3D
CONECT     HOD6    1 O6D
END   
HET    GAC             89
HETNAM     GAC DIHYDRO-ACARBOSE
FORMUL      GAC    C25 H45 N1 O18

RESIDUE   GAD     19
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   H6B
CONECT      O5     2 C1   C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6B    1 O6B
END   
HET    GAD             19
HETNAM     GAD 2,6-ANHYDRO-3-DEOXY-D-ERYTHRO-HEX-2-ENONIC ACID
FORMUL      GAD    C6 H8 O5

RESIDUE   GAE     24
CONECT      O6A    2 C6  HO6A
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    1 C6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      O2     2 C2   HO2
CONECT     HO6A    1 O6A
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT     HO1B    1 O1B
CONECT      HO2    1 O2
END   
HET    GAE             24
HETNAM     GAE D-galactaric acid
FORMUL      GAE    C6 H10 O8

RESIDUE   GAF     23
CONECT      C1     4 C2   O5   O1  H1C1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1     2 C1   H1
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1     1 O1
END   
HET    GAF             23
HETSYN     GAF 2-DEOXY-2-FLUORO-GALACTOSE
HETNAM     GAF 2-DEOXY-2-FLUORO-ALPHA-D-GALACTOPYRANOSE
FORMUL      GAF    C6 H11 F1 O5

RESIDUE   GAG     12
CONECT      O20    2 C2   H20
CONECT      C2     3 O20  C1   N3
CONECT      C1     3 C2   COO  C5
CONECT      COO    3 C1   O12  O11
CONECT      O12    2 COO  H12
CONECT      O11    1 COO
CONECT      C5     3 C1   O4   H5
CONECT      O4     2 C5   N3
CONECT      N3     2 C2   O4
CONECT      H20    1 O20
CONECT      H12    1 O12
CONECT      H5     1 C5
END   
HET    GAG             12
HETNAM     GAG 3-HYDROXYISOXAZOLE-4-CARBOXYLIC ACID
FORMUL      GAG    C4 H3 N1 O4

RESIDUE   GAH    116
CONECT      C1     4 C6   C2  H11A  H12
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N11  N10
CONECT      N11    2 C9   H11
CONECT      N10    3 C9  H101 H102
CONECT      C5     4 C6   C4   H51 H52A
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C12  C2   H3
CONECT      C12    3 C3   O13  N14
CONECT      O13    1 C12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C18    4 C23  C19  C16  H18
CONECT      C23    4 C18  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C18  C20 H191 H192
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    4 C18  C15 H161 H162
CONECT      C17    3 C15  O24  N25
CONECT      O24    1 C17
CONECT      N25    3 C17  C28  C26
CONECT      C28    4 N25  C29  C27  H28
CONECT      C29    3 C28  O30  N31
CONECT      O30    1 C29
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 N25  C27 H261 H262
CONECT      N31    3 C29  C32  H31
CONECT      C32    4 N31  C41  C33  H32
CONECT      C41    3 C32  O42  N43
CONECT      O42    1 C41
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  C39  C35
CONECT      C39    3 C34  C38  H39
CONECT      C35    3 C34  C36  H35
CONECT      C38    3 C39  C37  H38
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  O40
CONECT      O40    2 C37  H40
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43  C48  C45  H44
CONECT      C48    4 C44  C49 H481 H482
CONECT      C50    4 C49  C51 H501 H502
CONECT      C49    4 C48  C50 H491 H492
CONECT      C51    4 C50  N52 H511 H512
CONECT      N52    3 C51  C53  H52
CONECT      C53    3 N52  N55  N54
CONECT      N55    2 C53  H55
CONECT      N54    3 C53 H541 H542
CONECT      C45    3 C44  O46  N47
CONECT      O46    1 C45
CONECT      N47    3 C45 H471 H472
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 N11
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H14    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H28    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H39    1 C39
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H40    1 O40
CONECT      H43    1 N43
CONECT      H44    1 C44
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 N52
CONECT      H55    1 N55
CONECT     H541    1 N54
CONECT     H542    1 N54
CONECT     H471    1 N47
CONECT     H472    1 N47
END   
HET    GAH            116
HETSYN     GAH TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEX
HETSYN   2 GAH YLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMID
HETSYN   3 GAH E
HETNAM     GAH N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CY
HETNAM   2 GAH CLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]
HETNAM   3 GAH CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAM
HETNAM   4 GAH IDE
FORMUL      GAH    C38 H61 N11 O6

RESIDUE   GAI      9
CONECT      C      3 N1   N2   N3
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      N3     3 C   HN31 HN32
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GAI              9
HETNAM     GAI GUANIDINE
FORMUL      GAI    C1 H5 N3

RESIDUE   GAJ     33
CONECT      O2     1 S
CONECT      S      4 O2   O1   N4   C1
CONECT      O1     1 S
CONECT      N4     2 S    C14
CONECT      C14    3 N4   N    N3
CONECT      N      3 C14  N1   H
CONECT      N1     2 N    N2
CONECT      N2     2 N1   N3
CONECT      N3     3 C14  N2   H3
CONECT      C1     3 S    C    C2
CONECT      C      3 C1   C5   HA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C3   O7   C5
CONECT      O7     2 C4   C6
CONECT      C6     3 O7   C8   C12
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  C13
CONECT      C13    3 C12  C5   O
CONECT      C5     3 C    C4   C13
CONECT      O      1 C13
CONECT      H      1 N
CONECT      H3     1 N3
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      HB     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    GAJ             33
HETSYN     GAJ N-(1,4-DIHYDRO-5H-TETRAZOL-5-YLIDENE)-9-OXO-9H-XANTHENE
HETSYN   2 GAJ -2-SULFONAMIDE
HETNAM     GAJ N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 SULPHONAMIDE
FORMUL      GAJ    C14 H9 N5 O4 S1

RESIDUE   GAL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAL             24
HETNAM     GAL BETA-D-GALACTOSE
FORMUL      GAL    C6 H12 O6

RESIDUE   GAM     22
CONECT      CB2    4 CA   H21  H22  H23
CONECT      CB1    4 CG   CA   H11  H12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HO1
CONECT      OE2    1 CD
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HOX
CONECT      CA     4 CB2  CB1  C    N
CONECT      N      3 CA   HN1  HN2
CONECT      H21    1 CB2
CONECT      H22    1 CB2
CONECT      H23    1 CB2
CONECT      H11    1 CB1
CONECT      H12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HO1    1 OE1
CONECT      HOX    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GAM             22
HETNAM     GAM ALPHA-METHYL-L-GLUTAMIC ACID
FORMUL      GAM    C6 H11 N1 O4

RESIDUE   GAN     93
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C2   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     4 N6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  C20
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  C19  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C11  N22 H191 H192
CONECT      C20    4 C9   C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C19  C21  C23
CONECT      C23    4 N22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28  HN7
CONECT      C28    4 N27  C29  C32  H28
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 C28  O33  N34
CONECT      O33    1 C32
CONECT      N34    3 C32  C35  HN4
CONECT      C35    4 N34  C37  C40  H35
CONECT      C37    4 C35  C38  C39  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37 H391 H392 H393
CONECT      C40    3 C35  O36  O41
CONECT      O36    1 C40
CONECT      O41    2 C40  C42
CONECT      C42    4 O41 H421 H422 H423
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN7    1 N27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HN4    1 N34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    GAN             93
HETNAM     GAN 2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-2,3,6,7-TETRAHYDRO-
HETNAM   2 GAN 1H-AZEPIN-1-YL]-1-OXOPROPYL-VALINYL-VALINE-METHYLESTER
FORMUL      GAN    C32 H51 N5 O5

RESIDUE   GAO     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    GAO             38
HETNAM     GAO GUANINE ARABINOSE-5'-PHOSPHATE
FORMUL      GAO    C10 H14 N5 O8 P1

RESIDUE   GAP     44
CONECT      N      4 CA   H1   H2A  H3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    O3A
CONECT      O      1 C
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O3A    2 C    PA
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 N
CONECT      H2A    1 N
CONECT      H3     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    GAP             44
HETNAM     GAP GLYCYL-ADENOSINE-5'-PHOSPHATE
FORMUL      GAP    C12 H17 N6 O8 P1

RESIDUE   GAQ     17
CONECT      O5     1 C5
CONECT      C5     3 O5   C4   H55
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   O1   H1   H11
CONECT      O1     2 C1   HO1
CONECT      H55    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      HO1    1 O1
END   
HET    GAQ             17
HETNAM     GAQ 5-HYDROXYPENTANAL
FORMUL      GAQ    C5 H10 O2

RESIDUE   GAR     31
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3   C21  H19
CONECT      C21    3 N19  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    1 P15
CONECT      O17    1 P15
CONECT      O18    1 P15
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    GAR             31
HETNAM     GAR GLYCINAMIDE RIBONUCLEOTIDE
FORMUL      GAR    C7 H13 N2 O8 P1 2-

RESIDUE   GAS     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N7   C1A  H7
CONECT      N7     3 C7   C8   HN7
CONECT      C1A    3 C7   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C8     3 N7   N8   N11
CONECT      N8     2 C8   C9
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      N11    3 C8   C1B  HN1
CONECT      C1B    3 N11  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C7B  C5B
CONECT      C7B    2 C4B  N7B
CONECT      N7B    1 C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN7    1 N7
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      HN1    1 N11
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
END   
HET    GAS             49
HETNAM     GAS N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC AC
HETNAM   2 GAS ID
FORMUL      GAS    C23 H20 N4 O2

RESIDUE   GAT     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10 HN11 HN12
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GAT             36
HETSYN     GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
HETNAM     GAT 4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE
FORMUL      GAT    C12 H17 N1 O6

RESIDUE   GAU     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C      4 CA   OXT  HO1  HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HO1    1 C
CONECT      HO2    1 C
CONECT      HXT    1 OXT
END   
HET    GAU             20
HETSYN     GAU L-GLUTAMOL
HETNAM     GAU (4S)-4-AMINO-5-HYDROXYPENTANOIC ACID
FORMUL      GAU    C5 H11 N1 O3

RESIDUE   GAV     48
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     3 C6   C2   H1
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  S1A  O2A  O3A
CONECT      S1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    2 PG   H1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1A    1 S1A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
END   
HET    GAV             48
HETNAM     GAV GUANOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
FORMUL      GAV    C10 H16 N5 O13 P3 S1

RESIDUE   GAX     50
CONECT      N6     2 C15  C16
CONECT      N1     3 C2   C7   H1
CONECT      C2     3 N1   C3   C1
CONECT      N2     3 C7   C8   H2
CONECT      N3     2 C8   C10
CONECT      C4     3 C5   C3   S1
CONECT      N4     3 S1   C14  C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 C7
CONECT      C7     3 N1   N2   O3
CONECT      C8     3 N2   N3   S2
CONECT      C10    3 N3   C9   H10
CONECT      C9     3 C10  S2   H9
CONECT      S2     2 C8   C9
CONECT      C3     3 C2   C4   H3
CONECT      C1     3 C2   C6   H1A
CONECT      S1     4 C4   N4   O1   O2
CONECT      C14    4 N4   C13 H141 H142
CONECT      C13    4 C14  N5  H131 H132
CONECT      N5     3 C13  C12  C15
CONECT      C12    4 N5   C11 H121 H122
CONECT      C11    4 N4   C12 H111 H112
CONECT      C15    3 N6   N5   C19
CONECT      C19    3 C15  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 N6   C17  H16
CONECT      H2     1 N2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1A    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    GAX             50
HETNAM     GAX 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-
HETNAM   2 GAX (1,3-thiazol-2-yl)urea
FORMUL      GAX    C19 H20 N6 O3 S2

RESIDUE    GB     10
CONECT      P1     4 O1   O2   C1   O3
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H1   H2   H3
xxCONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      O3     2 P1   HO3
xxCONECT      HO3    1 O3
END   
HET    GB              10
HETNAM     GB  METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      GB     C1 H5 O3 P1

RESIDUE   GB1     38
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GB1             38
HETNAM     GB1 (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH
HETNAM   2 GB1 YL)PYRROLIDINE-3,4-DIOL
FORMUL      GB1    C13 H20 N2 O3

RESIDUE   GB2     38
CONECT      C8     4 N7   C10  C9   H8
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C8   C15  C11
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
END   
HET    GB2             38
HETNAM     GB2 (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METH
HETNAM   2 GB2 YL)PYRROLIDINE-3,4-DIOL
FORMUL      GB2    C13 H20 N2 O3

RESIDUE   GB3     41
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     4 N1   C3   C21  H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C21    4 C2  H211 H212 H213
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    GB3             41
HETNAM     GB3 (2R,3R,4S,5R)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}M
HETNAM   2 GB3 ETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
FORMUL      GB3    C14 H22 N2 O3

RESIDUE   GB4     21
CONECT      O12    1 C11
CONECT      C11    3 O12  N13  C10
CONECT      N13    3 C11  O14 HN13
CONECT      O14    2 N13 HO14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C1   H9
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   CL8  C5
CONECT      CL8    1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   CL7
CONECT      CL7    1 C4
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    GB4             21
HETSYN     GB4 2,4-DICHLOROCINNAMYLHYDROXAMATE
HETNAM     GB4 (2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB4    C9 H7 Cl2 N1 O2

RESIDUE   GB5     21
CONECT      O12    1 C11
CONECT      C11    3 O12  N13  C10
CONECT      N13    3 C11  O14 HN13
CONECT      O14    2 N13 HO14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C1   H9
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN13    1 N13
CONECT     HO14    1 O14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    GB5             21
HETSYN     GB5 4-CHLOROCINNAMYLHYDROXAMATE
HETNAM     GB5 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE
FORMUL      GB5    C9 H8 Cl1 N1 O2

RESIDUE   GB6     37
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H6   H6A
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C2   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GB6             37
HETNAM     GB6 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet
HETNAM   2 GB6 hyl]amino}methyl)pyrrolidin-2-one
FORMUL      GB6    C13 H18 N2 O4

RESIDUE   GB7     40
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C11  C15  C8
CONECT      C8     4 C10  C9   N7   H8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C5   H6   H6A
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C1   C2
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GB7             40
HETNAM     GB7 (3R,4R,5R)-3,4-dihydroxy-5-({[(1R)-2-hydroxy-1-phenylet
HETNAM   2 GB7 hyl]amino}methyl)-1-methylpyrrolidin-2-one
FORMUL      GB7    C14 H20 N2 O4

RESIDUE   GBC     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O1   O2
CONECT      N3     3 C3  HN31 HN32
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HO2    1 O2
END   
HET    GBC             21
HETNAM     GBC GABACULINE
FORMUL      GBC    C7 H11 N1 O2

RESIDUE   GBD     11
CONECT      O13    2 C1   H13
CONECT      C1     3 O13  O11  C3
CONECT      O11    1 C1
CONECT      C3     3 C1   N2   C4
CONECT      N2     2 C3   S1
CONECT      S1     2 N2   N5
CONECT      C4     3 C3   O4   N5
CONECT      O4     2 C4   HO4
CONECT      N5     2 S1   C4
CONECT      H13    1 O13
CONECT      HO4    1 O4
END   
HET    GBD             11
HETNAM     GBD 4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID
FORMUL      GBD    C3 H2 N2 O3 S1

RESIDUE   GBE     57
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAJ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    2 SBA HOAA
CONECT      OAB    1 SBA
CONECT      OAG    1 SBA
CONECT      CAH    4 CAK  CAQ  HAH HAHA
CONECT      CAJ    4 O1   CAL  HAJ HAJA
CONECT      CAK    4 CAH  NAY  HAK HAKA
CONECT      CAL    4 CAJ  NAZ  HAL HALA
CONECT      CAM    4 CAO  NAY  HAM HAMA
CONECT      CAN    4 CAP  NAY  HAN HANA
CONECT      CAO    4 CAM  NAZ  HAO HAOA
CONECT      CAP    4 CAN  NAZ  HAP HAPA
CONECT      CAQ    4 CAH  SBA  HAQ HAQA
CONECT      NAY    3 CAK  CAM  CAN
CONECT      NAZ    3 CAL  CAO  CAP
CONECT      SBA    4 OAA  OAB  OAG  CAQ
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAA    1 OAA
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    GBE             57
HETNAM     GBE 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}
HETNAM   2 GBE propane-1-sulfonic acid
FORMUL      GBE    C15 H30 N2 O9 S1

RESIDUE   GBH     54
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAI
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    1 SAZ
CONECT      OAB    2 SAZ HOAB
CONECT      OAG    1 SAZ
CONECT      CAI    4 O1   CAJ  HAI HAIA
CONECT      CAJ    4 CAI  NAX  HAJ HAJA
CONECT      CAK    4 CAM  NAX  HAK HAKA
CONECT      CAL    4 CAN  NAX  HAL HALA
CONECT      CAM    4 CAK  NAY  HAM HAMA
CONECT      CAN    4 CAL  NAY  HAN HANA
CONECT      CAO    4 CAP  NAY  HAO HAOA
CONECT      CAP    4 CAO  SAZ  HAP HAPA
CONECT      NAX    3 CAJ  CAK  CAL
CONECT      NAY    3 CAM  CAN  CAO
CONECT      SAZ    4 OAA  OAB  OAG  CAP
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAB    1 OAB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    GBH             54
HETNAM     GBH 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}
HETNAM   2 GBH ethanesulfonic acid
FORMUL      GBH    C14 H28 N2 O9 S1

RESIDUE   GBI     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  I3'  C4'
CONECT      I3'    1 C3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GBI             50
HETNAM     GBI S-(3-IODOBENZYL)GLUTATHIONE
FORMUL      GBI    C17 H22 I1 N3 O6 S1

RESIDUE   GBL     12
CONECT      CA     4 C    CB  HAC1 HAC2
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   OD  HGC1 HGC2
CONECT      OD     2 C    CG
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
END   
HET    GBL             12
HETSYN     GBL DIHYDROFURAN-2(3H)-ONE
HETNAM     GBL GAMMA-BUTYROLACTONE
FORMUL      GBL    C4 H6 O2

RESIDUE   GBN     29
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C1R  H21  H22
CONECT      C3     4 C1R  C    H31  H32
CONECT      C1R    4 C2   C3   C2R  C6R
CONECT      C2R    4 C1R  C3R H2R1 H2R2
CONECT      C3R    4 C2R  C4R H3R1 H3R2
CONECT      C4R    4 C3R  C5R H4R1 H4R2
CONECT      C5R    4 C4R  C6R H5R1 H5R2
CONECT      C6R    4 C1R  C5R H6R1 H6R2
CONECT      C      3 C3   OA   OB
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT     H3R1    1 C3R
CONECT     H3R2    1 C3R
CONECT     H4R1    1 C4R
CONECT     H4R2    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H6R1    1 C6R
CONECT     H6R2    1 C6R
CONECT      HOA    1 OA
END   
HET    GBN             29
HETSYN     GBN GABAPENTIN
HETNAM     GBN [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID
FORMUL      GBN    C9 H17 N1 O2

RESIDUE   GBO     70
CONECT      O2     2 P1   HO2
CONECT      P1     4 O2   O8   O1   O3
CONECT      O8     2 P1   HO8
CONECT      O1     1 P1
CONECT      O3     2 P1   P2
CONECT      P2     4 O3   O4   O9   O5
CONECT      O4     2 P2   HO4
CONECT      O9     1 P2
CONECT      O5     2 P2   C1
CONECT      C1     4 O5   C2   H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   N1   H10 H10A
CONECT      N1     3 C10  C11  HN1
CONECT      C11    3 N1   O6   C12
CONECT      O6     1 C11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  S1   C19  H16
CONECT      S1     2 C16  C17
CONECT      C17    4 S1   C18  H17 H17A
CONECT      C18    4 C17  C19  N3   H18
CONECT      C19    4 C16  C18  N2   H19
CONECT      N2     3 C19  C20  HN2
CONECT      C20    3 N2   O7   N3
CONECT      O7     1 C20
CONECT      N3     3 C18  C20  HN3
xxCONECT      HO2    1 O2
xxCONECT      HO8    1 O8
xxCONECT      HO4    1 O4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT      HN3    1 N3
END   
HET    GBO             70
HETSYN     GBO Biotin-GPP
HETNAM     GBO (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro
HETNAM   2 GBO -1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6
HETNAM   3 GBO -dien-1-yl trihydrogen diphosphate
FORMUL      GBO    C20 H35 N3 O9 P2 S1

RESIDUE   GBP     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      NE2    3 OF2  CD2  CG2
CONECT      OF2    2 NE2 HOF2
CONECT      CD2    4 SG2  NE2  OZ1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 NE2  CL1  CL2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  BR
CONECT      BR     1 CZ
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT     HOF2    1 OF2
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
END   
HET    GBP             54
HETNAM     GBP S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GBP    C17 H23 Br1 N4 O8 S1

RESIDUE   GBR     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      BRB    1 C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA   H14
CONECT      O1B    2 PB   H15
CONECT      O1G    2 PG   H16
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H17
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   BRB  PG   H3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H14    1 O1A
xxCONECT      H15    1 O1B
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2G
END   
HET    GBR             49
HETNAM     GBR 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)ph
HETNAM   2 GBR osphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
FORMUL      GBR    C11 H17 Br1 N5 O12 P3

RESIDUE   GBS     22
CONECT      CD     3 OD   C1   OXT
CONECT      OD     1 CD
CONECT      C1     3 CD   C21  C22
CONECT      C21    3 C1   C31  H21
CONECT      C22    3 C1   C32  H22
CONECT      C31    3 C21  C4   H31
CONECT      C32    3 C22  C4   H32
CONECT      C4     3 C31  C32  NE
CONECT      NE     3 C4   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ   HH2
CONECT      OXT    2 CD   HXT
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HXT    1 OXT
END   
HET    GBS             22
HETNAM     GBS 4-GUANIDINOBENZOIC ACID
FORMUL      GBS    C8 H9 N3 O2

RESIDUE   GBX     70
CONECT      O2     1 C2
CONECT      C1     3 CA1  O11  O12
CONECT      C2     3 O2   N3   CA2
CONECT      C3     3 CA3  O31  O32
CONECT      N1     3 CA1 HN11 HN12
CONECT      C7     3 O7   C8   C2'
CONECT      N2     3 CD1  CA2  HN2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 N2   CG1  OE1
CONECT      OE1    1 CD1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C10
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 SG2  C9   C3'  H10
CONECT      C1'    3 C2'  C11  H1'
CONECT      C2'    3 C7   C1'  C3'
CONECT      C3'    3 C10  C2'  C13
CONECT      C4'    3 C5'  C13  H4'
CONECT      C5'    3 C4'  C16  H5'
CONECT      C6'    3 C7'  C16  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C18  H8'
CONECT      C9'    3 C9A  C18  H9'
CONECT      C9A    3 C9'  C11  H9A
CONECT      C11    3 C1'  C9A  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C3'  C4'  C12
CONECT      C16    3 C5'  C6'  C17
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8'  C9'  C17
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT      H9A    1 C9A
END   
HET    GBX             70
HETSYN     GBX GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
HETNAM     GBX 2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8
HETNAM   2 GBX -DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFA
HETNAM   3 GBX NYL)-ETHYLCARBAMOYL]-BUTYRIC ACID
FORMUL      GBX    C30 H27 N3 O9 S1

RESIDUE   GC1     22
CONECT      O4     2 C4   HO4
CONECT      C1     4 C2   O5   H1   H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6A    2 C6  HO6A
CONECT      O6B    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      HO4    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     HO6A    1 O6A
END   
HET    GC1             22
HETNAM     GC1 2,6-ANHYDRO-L-GULONIC ACID
FORMUL      GC1    C6 H10 O6

RESIDUE   GC2     34
CONECT      O1     1 C8
CONECT      C8     3 O1   C10  N2
CONECT      C10    4 C8  H101 H102 H103
CONECT      N2     3 C8   C2   H2
CONECT      C2     4 N2   C3   C1   HA
CONECT      C3     4 C2   O4   C4   H3
CONECT      O4     2 C3   H4
CONECT      C4     4 C3   O2   C5   HB
CONECT      O2     2 C4   HC
CONECT      C1     4 C2   N1  H11C H12C
CONECT      N1     3 C1   C5   C9
CONECT      C5     4 C4   N1   C6   H5
CONECT      C9     4 N1   C7  H91C H92C
CONECT      C7     4 C9   C6  H71C H72C
CONECT      C6     4 C5   C7   O3   H6
CONECT      O3     2 C6   HD
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 N2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H4     1 O4
CONECT      HB     1 C4
CONECT      HC     1 O2
CONECT      H5     1 C5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HD     1 O3
END   
HET    GC2             34
HETSYN     GC2 N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN
HETSYN   2 GC2 -6-YL]ACETAMIDE
HETNAM     GC2 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE
FORMUL      GC2    C10 H18 N2 O4

RESIDUE   GC3     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C7     3 C8   N2   O1
CONECT      C8     4 C7   O10 H81C H82C
CONECT      N2     2 C2   C7
CONECT      O1     2 C1   C7
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O10    2 C8   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H10    1 O10
END   
HET    GC3             28
HETNAM     GC3 (3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETR
HETNAM   2 GC3 AHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL
FORMUL      GC3    C8 H13 N1 O6

RESIDUE   GC4     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOB    1 O6B
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    GC4             22
HETNAM     GC4 4-DEOXY-D-GLUCURONIC ACID
FORMUL      GC4    C6 H10 O6

RESIDUE   GC7     34
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   NH1  NH2  H9
CONECT      NH1    3 C9  HH11 HH12
CONECT      NH2    3 C9  HH21 HH22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    GC7             34
HETNAM     GC7 1-GUANIDINIUM-7-AMINOHEPTANE
FORMUL      GC7    C8 H22 N4

RESIDUE   GCA     50
CONECT      C1     3 C2   C6   CG
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   CP
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   CQ
CONECT      C6     3 C1   C5   H61
CONECT      CP     4 C3   HP1  HP2  HP3
CONECT      CQ     4 C5   HQ1  HQ2  HQ3
CONECT      CG     4 C1   C7   HG1  HG2
CONECT      C7     3 CG   C12  N8
CONECT      C12    3 C7   CF   C11
CONECT      CF     4 C12  CH   CI   HF1
CONECT      CH     4 CF   HH1  HH2  HH3
CONECT      CI     4 CF   HI1  HI2  HI3
CONECT      C11    3 C12  O11  N10
CONECT      O11    1 C11
CONECT      N8     3 C7   C9   CA
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C11  C9   HN1
CONECT      CA     4 N8   OB   HA1  HA2
CONECT      OB     2 CA   CC
CONECT      CC     4 OB   CD   HC1  HC2
CONECT      CD     4 CC   HD1  HD2  HD3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HP3    1 CP
CONECT      HQ1    1 CQ
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HF1    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HI3    1 CI
CONECT      HN1    1 N10
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    GCA             50
HETSYN     GCA GCA-186
HETNAM     GCA 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURAC
HETNAM   2 GCA IL
FORMUL      GCA    C19 H26 N2 O3

RESIDUE   GCD     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HOB    1 O6B
CONECT      H4     1 C4
END   
HET    GCD             20
HETNAM     GCD 4,5-DEHYDRO-D-GLUCURONIC ACID
FORMUL      GCD    C6 H8 O6

RESIDUE   GCG     97
CONECT      C1     3 CA1  O11  O21
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      O11    2 C1  HO11
CONECT      O21    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      N1     3 CA1 HN11 HN12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OD1  N2
CONECT      OD1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1S
CONECT      O3     1 C3
CONECT      N1S    3 C3   C2S HNS1
CONECT      C2S    4 N1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S  N6S H5S1 H5S2
CONECT      C7S    4 N6S  C8S H7S1 H7S2
CONECT      N6S    3 C5S  C7S HNS6
CONECT      C8S    4 C7S  C9S H8S1 H8S2
CONECT      C9S    4 C8S  N11 H9S1 H9S2
CONECT      N11    3 C9S  C5  H10S
CONECT      C5     3 N11  CA5  O5
CONECT      N5     3 CA5  C6   H5
CONECT      CA5    4 C5   N5  HA51 HA52
CONECT      O5     1 C5
CONECT      C6     3 N5   CA6  O6
CONECT      N6     3 CA6  CD7  H6
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      O6     1 C6
CONECT      CB6    4 CA6  SG6 HB61 HB62
CONECT      SG6    2 CB6  HG6
CONECT      CD7    3 N6   CG7  OD7
CONECT      C7     3 CA7  O17  O27
CONECT      CA7    4 C7   CB7  N7   HA7
CONECT      O17    2 C7  HO17
CONECT      O27    1 C7
CONECT      CB7    4 CA7  CG7 HB71 HB72
CONECT      N7     3 CA7 HN71 HN72
CONECT      CG7    4 CD7  CB7 HG71 HG72
CONECT      OD7    1 CD7
CONECT      HA1    1 CA1
CONECT     HO11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HNS1    1 N1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H7S1    1 C7S
CONECT     H7S2    1 C7S
CONECT     HNS6    1 N6S
CONECT     H8S1    1 C8S
CONECT     H8S2    1 C8S
CONECT     H9S1    1 C9S
CONECT     H9S2    1 C9S
CONECT     H10S    1 N11
CONECT      H5     1 N5
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      H6     1 N6
CONECT      HA6    1 CA6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      HG6    1 SG6
CONECT      HA7    1 CA7
CONECT     HO17    1 O17
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HG71    1 CG7
CONECT     HG72    1 CG7
END   
HET    GCG             97
HETSYN     GCG TRYPANOTHIONE
HETNAM     GCG BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE
FORMUL      GCG    C27 H49 N9 O10 S2

RESIDUE   GCH     76
CONECT      C      4 O    C1   C5   H12
CONECT      O      2 C    H1
CONECT      C1     4 C    C2   H10  H11
CONECT      C2     4 C1   C3   C7   H9
CONECT      C3     4 C2   C4   C6   C10
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C    C4   H2   H3
CONECT      C6     4 C3   H6   H7   H8
CONECT      C7     4 C2   C8   H17  H18
CONECT      C8     4 C7   O1   C9   H16
CONECT      O1     2 C8   H13
CONECT      C9     4 C8   C10  C14  H15
CONECT      C10    4 C3   C9   C11  H14
CONECT      C11    4 C10  C12  H41  H42
CONECT      C12    4 C11  C13  O3   H40
CONECT      C13    4 C12  C14  C17  C23
CONECT      C14    4 C9   C13  C15  H35
CONECT      C15    4 C14  C16  H33  H34
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C13  C16  C18  H30
CONECT      C18    4 C17  C19  C20  H29
CONECT      C19    4 C18  H19  H20  H21
CONECT      C20    4 C18  C21  H27  H28
CONECT      C21    4 C20  C22  H25  H26
CONECT      C22    3 C21  N    O2
CONECT      N      3 C22  CA   H24
CONECT      CA     4 N    C24  H22  H23
CONECT      O2     1 C22
CONECT      C23    4 C13  H36  H37  H38
CONECT      O3     2 C12  H39
CONECT      C24    3 CA   O4   O5
CONECT      O4     2 C24  H43
CONECT      O5     1 C24
CONECT      H12    1 C
CONECT      H1     1 O
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H9     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H17    1 C7
CONECT      H18    1 C7
CONECT      H16    1 C8
CONECT      H13    1 O1
CONECT      H15    1 C9
CONECT      H14    1 C10
CONECT      H41    1 C11
CONECT      H42    1 C11
CONECT      H40    1 C12
CONECT      H35    1 C14
CONECT      H33    1 C15
CONECT      H34    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H30    1 C17
CONECT      H29    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H24    1 N
CONECT      H22    1 CA
CONECT      H23    1 CA
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 O3
CONECT      H43    1 O4
END   
HET    GCH             76
HETSYN     GCH N-CHOLYLGLYCINE
HETNAM     GCH GLYCOCHOLIC ACID
FORMUL      GCH    C26 H43 N1 O6

RESIDUE   GCK     58
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   C14  H4
CONECT      C5     3 C6   C4   O8
CONECT      O8     2 C5   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O15
CONECT      C14    3 N4   C9   C13
CONECT      O15    2 C13  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  N20  N21
CONECT      N20    3 C19 H201 H202
CONECT      N21    3 C19 H211 H212
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    GCK             58
HETNAM     GCK PHOSPHORIC ACID 9-(2-GUANIDINOETHOXY-3-(2-DEOXY-BETA-D-
HETNAM   2 GCK ERYTHROPENTOFURANOSYL))-3H-PYRIMIDO-[5,4-B][1,4]-BENZOO
HETNAM   3 GCK XAZIN-2-ONE]-5'-ESTER
FORMUL      GCK    C18 H24 N6 O9 P1 1+

RESIDUE   GCL     46
CONECT      C1     4 C2   C1'  H11  H12
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C1'    4 C1   C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    GCL             46
HETNAM     GCL 1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6-METHYLHEPTANE
FORMUL      GCL    C14 H29 N1 O2

RESIDUE   GCM     12
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    GCM             12
HETNAM     GCM GLYCYLMETHYLENE GROUP
FORMUL      GCM    C3 H7 N1 O1

RESIDUE   GCN     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GCN             24
HETNAM     GCN 3-DEOXY-D-GLUCOSAMINE
FORMUL      GCN    C6 H13 N1 O4

RESIDUE   GCO     25
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    GCO             25
HETNAM     GCO GLUCONIC ACID
FORMUL      GCO    C6 H12 O7

RESIDUE   GCP     50
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GCP             50
HETNAM     GCP PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GCP    C11 H18 N5 O13 P3

RESIDUE   GCQ     39
CONECT      O3B    2 PB   H3B
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  F1   C1'  F2
CONECT      F1     1 C2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      F2     1 C2'
xxCONECT      H3B    1 O3B
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    GCQ             39
HETSYN     GCQ ((2R,3R,5R)-5-(4-AMINO-2-OXOPYRIMIDIN-1(2H)-YL)-4,4-DIF
HETSYN   2 GCQ LUORO-3-HYDROXYTETRAHYDROFURAN-2-YL)METHYL TRIHYDROGEN 
HETSYN   3 GCQ DIPHOSPHATE
HETNAM     GCQ GEMCITABINE DIPHOSPHATE
FORMUL      GCQ    C9 H13 F2 N3 O10 P2

RESIDUE   GCR     95
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 C36  N5   O3
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 C35  N6   O6
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 C37  N8   O8
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   C38  N2   H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H141 H142
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H171 H172
CONECT      C18    4 C10  C25 H181 H182
CONECT      C21    4 C13  C27 H211 H212
CONECT      C24    4 C16  C29 H241 H242
CONECT      C25    4 C18  C30 H251 H252
CONECT      C27    4 C21  C32 H271 H272
CONECT      C29    4 C24  C34 H291 H292
CONECT      C30    4 C25  N5  H301 H302
CONECT      C32    4 C27  N6  H321 H322
CONECT      C34    4 C29  N8  H341 H342
CONECT      C35    4 C6  H351 H352 H353
CONECT      C36    4 C3  H361 H362 H363
CONECT      C37    4 C9  H371 H372 H373
CONECT      C38    4 C11  O18 H381 H382
CONECT      N1     3 C4   C10  HN1
CONECT      N2     3 C5   C11  HN2
CONECT      N3     3 C7   C13  HN3
CONECT      N4     3 C8   C16  HN4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  HN7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  HN9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   GA
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   GA
CONECT      O7     1 C7
CONECT      O8     2 C9   GA
CONECT      O10    2 GA   N5
CONECT      O11    2 GA   N6
CONECT      O14    2 GA   N8
CONECT      O17    1 C8
CONECT      O18    2 C38  H18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H18    1 O18
END   
HET    GCR             95
HETNAM     GCR GALLICHROME
FORMUL      GCR    C28 H44 Ga1 N9 O13

RESIDUE   GCS     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2  HN21 HN22
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   H32
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO1    1 O1
CONECT      H32    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GCS             25
HETSYN     GCS 2-AMINO-2-DEOXY-D-GLUCOSE
HETNAM     GCS D-GLUCOSAMINE
FORMUL      GCS    C6 H13 N1 O5

RESIDUE   GCT     21
CONECT      C1     4 C2   O5  HC11 HC12
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HO6
CONECT      O5     2 C1   C5
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO6    1 O6B
END   
HET    GCT             21
HETNAM     GCT 4,5-DIHYDROXY-TETRAHYDRO-PYRAN-2-CARBOXYLIC ACID
FORMUL      GCT    C6 H10 O5

RESIDUE   GCU     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    GCU             23
HETNAM     GCU D-GLUCURONIC ACID
FORMUL      GCU    C6 H10 O7

RESIDUE   GCV     26
CONECT      C7     4 O4   H71  H72  H73
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C7   C4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HOB    1 O6B
END   
HET    GCV             26
HETNAM     GCV 4-O-METHYL-ALPHA-D-GLUCURONIC ACID
FORMUL      GCV    C7 H12 O7

RESIDUE   GCW     26
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      C7     4 O4   H71  H72  H73
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HOB    1 O6B
END   
HET    GCW             26
HETNAM     GCW 4-O-METHYL-BETA-D-GLUCURONIC ACID
FORMUL      GCW    C7 H12 O7

RESIDUE   GCY    150
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C37  HN1
CONECT      O1     2 C16  HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C18  C19
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C21  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C19  C20
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C22  HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 O1   C15  C17  H16
CONECT      O16    2 C35 HO16
CONECT      C17    4 N1   C16  C18  H17
CONECT      O17    2 C36 HO17
CONECT      C18    4 O2   C17  H18 H18A
CONECT      O18    1 C37
CONECT      C19    4 O2   O4   C36  H19
CONECT      C20    4 O4   C21  C22  H20
CONECT      C21    4 O3   C20  H21 H21A
CONECT      C22    4 O5   C20  C35  H22
CONECT      C35    4 O16  C22  C36  H35
CONECT      C36    4 O17  C19  C35  H36
CONECT      C37    3 N1   O18  C38
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  CAJ  H44 H44A
CONECT      CAJ    4 C44  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  HAY HAYA HAYB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO16    1 O16
CONECT      H17    1 C17
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT     HAMA    1 CAM
CONECT     HANA    1 CAN
CONECT     HAPA    1 CAP
CONECT     HAQA    1 CAQ
CONECT     HATA    1 CAT
CONECT     HAUA    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
END   
HET    GCY            150
HETSYN     GCY beta-Galactosylceramide, Ceramide beta-D-galactoside
HETNAM     GCY N-[(2S,3R)-1-(beta-D-galactopyranosyloxy)-3-hydroxyocta
HETNAM   2 GCY dec-4-en-2-yl]tetracosanamide
FORMUL      GCY    C48 H93 N1 O8

RESIDUE    GD      1
END   
HET    GD               1
HETNAM     GD  GADOLINIUM ATOM
FORMUL      GD     Gd1

RESIDUE   GD1     20
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C77  C8
CONECT      C77    3 C7   N77  H1
CONECT      N77    2 C77  H2
CONECT      N1     3 C6   C2   H3
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H4   H5
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C4   C8   H6
CONECT      C8     3 C7   N9   H7
CONECT      H1     1 C77
CONECT      H2     1 N77
CONECT      H3     1 N1
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 N9
CONECT      H7     1 C8
END   
HET    GD1             20
HETSYN     GD1 7-cyano-7-deazaguanine, bound form
HETNAM     GD1 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-
HETNAM   2 GD1 d]pyrimidin-4-one
FORMUL      GD1    C7 H7 N5 O1

RESIDUE   GD3      1
END   
HET    GD3              1
HETNAM     GD3 GADOLINIUM ION
FORMUL      GD3    Gd1 3+

RESIDUE   GD7     27
CONECT      C1     4 C6   H11  H12  H13
CONECT      C2     4 C6   H21  H22  H23
CONECT      C3     4 C6   H31  H32  H33
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     4 C4   C6   OH   H5
CONECT      C6     4 C1   C2   C3   C5
CONECT      C7     4 P1   H71  H72  H73
CONECT      OH     2 C5   P1
CONECT      P1     4 C7   OH   O11  HP1
CONECT      O11    1 P1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HP1    1 P1
END   
HET    GD7             27
HETNAM     GD7 (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE
FORMUL      GD7    C7 H17 O2 P1

RESIDUE   GD8     27
CONECT      C7     4 C4   H7   H7A  H7B
CONECT      C4     4 C7   C6   C5   C2
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C2     4 C4   C3   O2   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O2     2 C2   P
CONECT      P      4 O2   C1   O1   H1P
CONECT      C1     4 P    H1   H1A  H1B
CONECT      O1     1 P
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H1P    1 P
END   
HET    GD8             27
HETNAM     GD8 (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE
FORMUL      GD8    C7 H17 O2 P1

RESIDUE   GD9     62
CONECT      O3     2 C15  C16
CONECT      C4     3 N2   N3   C1
CONECT      C5     3 C6   C7   S1
CONECT      C6     3 C5   C2   H6
CONECT      N1     2 C2   C3
CONECT      C7     4 C5   N4   H7   H7A
CONECT      C8     3 C3   C18  C22
CONECT      N2     2 C4   C3
CONECT      C9     4 C10  N4   H9   H9A
CONECT      C10    4 C9   N5   H10 H10A
CONECT      C11    4 C12  N5   H11 H11A
CONECT      C12    4 C11  N4   H12 H12A
CONECT      N3     3 C4   C14  C17
CONECT      C13    4 S2   H13 H13A H13B
CONECT      C14    4 N3   C15  H14 H14A
CONECT      C15    4 O3   C14  H15 H15A
CONECT      N4     3 C7   C9   C12
CONECT      O2     1 S2
CONECT      S2     4 C13  O2   O1   N5
CONECT      O1     1 S2
CONECT      N5     3 C10  C11  S2
CONECT      S1     2 C5   C1
CONECT      C2     3 C6   N1   C1
CONECT      C1     3 C4   S1   C2
CONECT      C3     3 N1   C8   N2
CONECT      C18    3 C8   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N6   C22
CONECT      N6     3 C21  N7   HN6
CONECT      C22    3 C8   C21  C23
CONECT      C23    3 C22  N7   H23
CONECT      N7     2 N6   C23
CONECT      C16    4 O3   C17  H16 H16A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN6    1 N6
CONECT      H23    1 C23
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    GD9             62
HETNAM     GD9 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-y
HETNAM   2 GD9 l]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
FORMUL      GD9    C23 H27 N7 O3 S2

RESIDUE   GDA     25
CONECT      C1     4 C2   O5   O1  HA_1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   HB
CONECT      C4     4 C3   C5   N4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O1     2 C1   H1
CONECT     HA_1    1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      HC     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H6     1 O6
CONECT      H1     1 O1
END   
HET    GDA             25
HETNAM     GDA 4-DEOXY-4-AMINO-BETA-D-GLUCOSE
FORMUL      GDA    C6 H13 N1 O5

RESIDUE   GDB     51
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C1'    3 SG2  C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O21  O22
CONECT      O21    1 N2'
CONECT      O22    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4'  O41  O42
CONECT      O41    1 N4'
CONECT      O42    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GDB             51
HETNAM     GDB 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE
FORMUL      GDB    C16 H19 N5 O10 S1

RESIDUE   GDC     64
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    P1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     4 C2A  O1   O5   HC
CONECT      C2A    4 C1   C3   O2   H2A
CONECT      C3     4 C2A  C4A  O3   H3
CONECT      C4A    4 C3   C5A  O4   H4A
CONECT      C5A    4 C4A  C6A  O5   H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1     2 C1   P1
CONECT      O2     2 C2A  H2
CONECT      O3     2 C3   HD
CONECT      O4     2 C4A  H4
CONECT      O5     2 C1   C5A
CONECT      O6A    2 C6A  H6A
CONECT      P1     4 O2P  O1   O1X  O2X
CONECT      O1X    2 P1  H1PA
CONECT      O2X    1 P1
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HC     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H2     1 O2
CONECT      HD     1 O3
CONECT      H4     1 O4
CONECT      H6A    1 O6A
xxCONECT     H1PA    1 O1X
END   
HET    GDC             64
HETNAM     GDC GUANOSINE-5'-DIPHOSPHATE-BETA-L-GALACTOSE
FORMUL      GDC    C16 H25 N5 O16 P2

RESIDUE   GDD     64
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      O1B    2 PB   C11
CONECT      C11    4 O1B  O51  C21  H11
CONECT      O51    2 C11  C51
CONECT      C51    4 O51  C61  C41  H51
CONECT      C61    4 C51  O6A H611 H612
CONECT      O6A    2 C61  H6A
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21  HC
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  HD
CONECT      C41    4 C51  C31  O41  H41
CONECT      O41    2 C41  HE
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H11    1 C11
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H6A    1 O6A
CONECT      H21    1 C21
CONECT      HC     1 O21
CONECT      H31    1 C31
CONECT      HD     1 O31
CONECT      H41    1 C41
CONECT      HE     1 O41
END   
HET    GDD             64
HETNAM     GDD GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE
FORMUL      GDD    C16 H25 N5 O16 P2

RESIDUE   GDE     18
CONECT      OAA    2 CAH HOAA
CONECT      OAB    1 CAH
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    2 CAL HOAE
CONECT      CAF    3 CAI  CAK  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAH    3 OAA  OAB  CAK
CONECT      CAI    3 OAC  CAF  CAL
CONECT      CAJ    3 OAD  CAG  CAL
CONECT      CAK    3 CAF  CAG  CAH
CONECT      CAL    3 OAE  CAI  CAJ
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    GDE             18
HETSYN     GDE Gallate
HETNAM     GDE 3,4,5-trihydroxybenzoic acid
FORMUL      GDE    C7 H6 O5

RESIDUE   GDL     28
CONECT      C1     3 C2   O1   O5
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N1   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N1     3 C2   C7   HB
CONECT      O1     1 C1
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HB     1 N1
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    GDL             28
HETNAM     GDL 2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
FORMUL      GDL    C8 H13 N1 O6

RESIDUE   GDM     80
CONECT      O1     1 C1
CONECT      O2     2 C6   C23
CONECT      O3     2 C7   C24
CONECT      O4     1 C24
CONECT      O5     2 C11  HO5
CONECT      O6     2 C12  C27
CONECT      O7     2 C17  C29
CONECT      O8     1 C18
CONECT      O9     1 C21
CONECT      N1     3 C1   C20  HN1
CONECT      N2     3 C24 HN21 HN22
CONECT      C1     3 O1   N1   C2
CONECT      C2     3 C1   C3   C22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 O2   C5   C7   H6
CONECT      C7     4 O3   C6   C8   H7
CONECT      C8     3 C7   C9   C25
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11  C26  H10
CONECT      C11    4 O5   C10  C12  H11
CONECT      C12    4 O6   C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 O7   C16  C18
CONECT      C18    3 O8   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  C21
CONECT      C21    3 O9   C16  C20
CONECT      C22    4 C2  H221 H222 H223
CONECT      C23    4 O2  H231 H232 H233
CONECT      C24    3 O3   O4   N2
CONECT      C25    4 C8  H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 O6  H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    4 O7  H291 H292 H293
CONECT      HO5    1 O5
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    GDM             80
HETNAM     GDM GELDANAMYCIN
FORMUL      GDM    C29 H40 N2 O9

RESIDUE   GDN     51
CONECT      N1     3 CA1  HN1 HN2A
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      C1'    3 SG2  C2'  C6'
CONECT      C2'    3 C1'  C3'  N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N2'    3 C2'  O2A  O2B
CONECT      O2A    1 N2'
CONECT      O2B    1 N2'
CONECT      N4'    3 C4'  O4A  O4B
CONECT      O4A    1 N4'
CONECT      O4B    1 N4'
CONECT      HN1    1 N1
CONECT     HN2A    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GDN             51
HETNAM     GDN GLUTATHIONE S-(2,4 DINITROBENZENE)
FORMUL      GDN    C16 H19 N5 O10 S1

RESIDUE   GDO     37
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   O6
CONECT      N1     3 C6   C2   H1
CONECT      C8     3 N9   N7   H2
CONECT      N2     3 C2   H3   H4
CONECT      O6     1 C6
CONECT      N3     2 C4   C2
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H5
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  H9   H10
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N2   N3
CONECT      OP3    2 P    H14
CONECT      H1     1 N1
CONECT      H2     1 C8
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 OP2
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
xxCONECT      H14    1 OP3
END   
HET    GDO             37
HETNAM     GDO 3'-deoxy-guanosine 5'-monophosphate
FORMUL      GDO    C10 H14 N5 O7 P1

RESIDUE   GDP     43
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GDP             43
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE
FORMUL      GDP    C10 H15 N5 O11 P2

RESIDUE   GDR     63
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O3A    2 PB   PA
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D  H5' H5''
CONECT      C4D    4 C5D  O4D  C3D  H4'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  N9   C2D  H1'
CONECT      N9     3 C1D  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2D    4 C1D  O2D  C3D  H2'
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C4D  C2D  O3D  H3'
CONECT      O3D    2 C3D HO3A
CONECT      C1'    4 O3B  C2'  O5' HC1'
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6' HC5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' HC61 HC62 HC63
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5D
CONECT     H5''    1 C5D
CONECT      H4'    1 C4D
CONECT      H1'    1 C1D
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3'    1 C3D
CONECT     HO3A    1 O3D
CONECT     HC1'    1 C1'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC5'    1 C5'
CONECT     HC61    1 C6'
CONECT     HC62    1 C6'
CONECT     HC63    1 C6'
END   
HET    GDR             63
HETNAM     GDR GUANOSINE-5'-DIPHOSPHATE-RHAMNOSE
FORMUL      GDR    C16 H25 N5 O15 P2

RESIDUE   GDS     72
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  OE3  OE4
CONECT      OE3    1 C3
CONECT      OE4    2 C3   HO4
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  OE5  OE6
CONECT      OE5    1 C4
CONECT      OE6    2 C4   HO6
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE7  OE8
CONECT      OE7    1 C6
CONECT      OE8    2 C6   HO8
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO4    1 OE4
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HO6    1 OE6
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO8    1 OE8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
END   
HET    GDS             72
HETNAM     GDS OXIDIZED GLUTATHIONE DISULFIDE
FORMUL      GDS    C20 H32 N6 O12 S2

RESIDUE   GDT     81
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O37    1 C12
CONECT      C12    3 C1   O37  N13
CONECT      N13    3 C12  C14 HN13
CONECT      C14    4 N13  C34  C15  H14
CONECT      C34    4 C14  C36  O35  H34
CONECT      C36    4 C34  H36 H36A H36B
CONECT      O35    2 C34 HO35
CONECT      C15    3 C14  O33  N16
CONECT      O33    1 C15
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C31  C18  H17
CONECT      C31    3 C17  O32  N30
CONECT      O32    1 C31
CONECT      N30    3 C31  C28 HN30
CONECT      C28    4 N30  C29  C27  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C24  H26
CONECT      C24    3 C26  O25  N23
CONECT      O25    1 C24
CONECT      N23    3 C24  C22 HN23
CONECT      C22    4 N23  C21  H22 H22A
CONECT      C21    4 C22  C19  H21 H21A
CONECT      C19    4 C21  O20  C18  H19
CONECT      O20    2 C19 HO20
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT     HO35    1 O35
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     HN30    1 N30
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     HN23    1 N23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    GDT             81
HETSYN     GDT Glidobactin A
HETNAM     GDT (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydr
HETNAM   2 GDT oxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]am
HETNAM   3 GDT ino]-1-oxobutan-2-yl]dodeca-2,4-dienamide
FORMUL      GDT    C27 H44 N4 O6

RESIDUE   GDU     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    GDU             60
HETSYN     GDU UDP-D-GALACTOPYRANOSE
HETNAM     GDU GALACTOSE-URIDINE-5'-DIPHOSPHATE
FORMUL      GDU    C15 H24 N2 O17 P2

RESIDUE   GDV     47
CONECT      O1     1 C10
CONECT      C10    3 O1   C12  N4
CONECT      C12    4 C10 H121 H122 H123
CONECT      N4     3 C10  C2   H4
CONECT      C2     4 N4   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   HB
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O5  H6C1 H6C2
CONECT      O5     2 C6   HD
CONECT      C1     3 C2   N1   N2
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   N2   C9
CONECT      N2     3 C1   C8   HE
CONECT      C9     3 C8   O2   N3
CONECT      O2     1 C9
CONECT      N3     3 C9   C11  HF
CONECT      C11    3 N3   C17  C13
CONECT      C17    3 C11  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C11  C14  H13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H4     1 N4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      HB     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HD     1 O5
CONECT      H7     1 C7
CONECT      HE     1 N2
CONECT      HF     1 N3
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    GDV             47
HETNAM     GDV (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYM
HETNAM   2 GDV ETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYR
HETNAM   3 GDV IDINE-2-CARBOXAMIDE
FORMUL      GDV    C17 H21 N4 O5 1+

RESIDUE   GDX     63
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   HN1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1D
CONECT      C1D    4 N9   C2D  O4D  H1'
CONECT      C2D    4 C1D  O2D  C3D  H2'
CONECT      O2D    2 C2D HO2A
CONECT      C3D    4 C2D  O3D  C4D  H3'
CONECT      O3D    2 C3D HO3A
CONECT      C4D    4 C3D  O4D  C5D  H4'
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H5'2 H5'1
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB  HOB2
CONECT      O3B    1 PB
CONECT      O1B    2 PB   C1'
CONECT      C1'    4 O1B  O5'  C2' HC1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4' HC5'
CONECT      C6'    3 C5'  O6A  O6B
CONECT      O6A    1 C6'
CONECT      O6B    2 C6' HO6B
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C5'  C3'  O4' HC4'
CONECT      O4'    2 C4' HO4'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1D
CONECT      H2'    1 C2D
CONECT     HO2A    1 O2D
CONECT      H3'    1 C3D
CONECT     HO3A    1 O3D
CONECT      H4'    1 C4D
CONECT     H5'2    1 C5D
CONECT     H5'1    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HC1'    1 C1'
CONECT     HC5'    1 C5'
CONECT     HO6B    1 O6B
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
END   
HET    GDX             63
HETNAM     GDX GUANOSINE 5'-(TRIHYDROGEN DIPHOSPHATE), P'-D-MANNOPYRAN
HETNAM   2 GDX OSYL ESTER
FORMUL      GDX    C16 H23 N5 O17 P2

RESIDUE   GE1     24
CONECT      C5     4 O    C4   C6   H5
CONECT      O      2 C5   C1
CONECT      C1     4 O    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6  HN11 HN12
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    GE1             24
HETNAM     GE1 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE
FORMUL      GE1    C6 H14 N2 O2

RESIDUE   GE2     23
CONECT      C5     4 C    C4   N6   H5
CONECT      C      4 C5   C1   H1A  H2
CONECT      C1     4 C    N1   C2   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O32  C4   H3
CONECT      O32    2 C3   HOW
CONECT      C4     4 C5   C3   H41  H42
CONECT      N6     3 C5  HN61 HN62
CONECT      H5     1 C5
CONECT      H1A    1 C
CONECT      H2     1 C
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HOW    1 O32
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    GE2             23
HETNAM     GE2 3,5-DIAMINO-CYCLOHEXANOL
FORMUL      GE2    C6 H14 N2 O1

RESIDUE   GE3     27
CONECT      C      4 C1   O3   H1   H2A
CONECT      C1     4 C    O11  C2   C41
CONECT      O11    2 C1   HOB
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2   C4   OH   H3
CONECT      C4     4 C3   O4   O3   H4
CONECT      O4     2 C4   HO4
CONECT      O3     2 C    C4
CONECT      OH     2 C3   HOH
CONECT      N1     3 C2   C31  HN1
CONECT      C31    4 N1  H311 H312 H313
CONECT      C41    4 C1  H411 H412 H413
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HOB    1 O11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HOH    1 OH
CONECT      HN1    1 N1
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    GE3             27
HETNAM     GE3 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      GE3    C7 H15 N1 O4

RESIDUE   GEE     16
CONECT      C      3 O    O1   CA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 O1   C2   H1A  H1B
CONECT      O1     2 C    C1
CONECT      C2     4 C1   H2A  H2B  H2C
CONECT      CA     4 C    N    HA2  HA3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H2C    1 C2
CONECT      HA2    1 CA
CONECT      HA3    1 CA
END   
HET    GEE             16
HETNAM     GEE ethyl glycinate
FORMUL      GEE    C4 H9 N1 O2

RESIDUE   GEG     20
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H2'
CONECT      C1     4 C1'  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H2'    1 O2'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    GEG             20
HETNAM     GEG (4E)-4-AMINOHEX-4-ENOIC ACID
FORMUL      GEG    C6 H11 N1 O2

RESIDUE   GEK     52
CONECT      C      3 O    CA   OXT
CONECT      N      4 CA   HN   HNA  H22
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     3 CE   CG   C5'
CONECT      CE     4 SD   CZ   HE   HEA
CONECT      CG     4 CB   SD   HG   HGA
CONECT      CZ     3 CE   OZ1  OZ2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      OXT    1 C
CONECT      OZ1    1 CZ
CONECT      OZ2    1 CZ
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H22    1 N
END   
HET    GEK             52
HETSYN     GEK CARBOXY-S-ADENOSYLMETHIONINE
HETNAM     GEK (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-d
HETNAM   2 GEK ihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)
HETNAM   3 GEK sulfonio]-2-ammoniobutanoate
FORMUL      GEK    C16 H22 N6 O7 S1

RESIDUE   GEL     76
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P2
CONECT      P2     4 O2   O1P  O2P  C22
CONECT      O1P    1 P2
CONECT      O2P    2 P2  HOP2
CONECT      C22    4 P2   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   P3
CONECT      P3     4 O3   O3P  O4P  O5P
CONECT      O3P    1 P3
CONECT      O4P    2 P3  HOP4
CONECT      O5P    2 P3   C31
CONECT      C31    4 O5P  C32 H311 H312
CONECT      C32    4 C31  N3  H321 H322
CONECT      N3     3 C32 HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C2
xxCONECT     HOP2    1 O2P
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP4    1 O4P
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GEL             76
HETNAM     GEL 1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANO
HETNAM   2 GEL LAMINE
FORMUL      GEL    C20 H45 N1 O8 P2

RESIDUE   GEM     28
CONECT      C8     4 S7   C9   C10  HC8
CONECT      S7     2 C8   C6
CONECT      C6     4 S7   C5  HC61 HC62
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      N3     3 C5   C1   HN3
CONECT      C1     3 N3   N4   N2
CONECT      N4     3 C1  HN41 HN42
CONECT      N2     2 C1  HN21
CONECT      C9     3 C8   O14  O15
CONECT      O14    2 C9  HO41
CONECT      O15    1 C9
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11 HO31
CONECT      HC8    1 C8
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN21    1 N2
CONECT     HO41    1 O14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HO31    1 O13
END   
HET    GEM             28
HETSYN     GEM 2-GUANIDINOETHYLTHIO)SUCCINIC ACID; GUANIDINOETHYL MERC
HETSYN   2 GEM APTOSUCCINIC ACID; GEMSA
HETNAM     GEM (2-GUANIDINOETHYLMERCAPTO)SUCCINIC ACID
FORMUL      GEM    C7 H13 N3 O4 S1

RESIDUE   GEN     30
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   O9   H8
CONECT      O9     2 C8   C10
CONECT      C10    3 C1   C5   O9
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O14  C15
CONECT      O14    2 C14  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    GEN             30
HETSYN     GEN 5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
HETSYN   2 GEN ; 4',5,7-TRIHYDROXYISOFLAVONE; PRUNETOL; GENISTEOL
HETNAM     GEN GENISTEIN
FORMUL      GEN    C15 H10 O5

RESIDUE   GEO     29
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C2'    4 C1'  F1   F2   C3'
CONECT      F1     1 C2'
CONECT      F2     1 C2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    GEO             29
HETSYN     GEO 2',2'-DIFLUORODEOXYCYTIDINE
HETNAM     GEO GEMCITABINE
FORMUL      GEO    C9 H11 F2 N3 O4

RESIDUE   GEP     53
CONECT      N1     4 C2   C6   C7   C8
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  C17  HN6
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  HO3
CONECT      O24    1 C22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN6    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO3    1 O23
END   
HET    GEP             53
HETNAM     GEP N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM 
HETNAM   2 GEP ION
FORMUL      GEP    C19 H29 N2 O3 1+

RESIDUE   GEQ     53
CONECT      C1A    3 C2A  C6A  H1A
CONECT      C2A    3 C1A  C3A  C1B
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  N9A
CONECT      C6A    3 C1A  C5A  C7A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  N9A  H8A
CONECT      N9A    3 C5A  C8A  H9A
CONECT      C1B    3 C2A  O2B  N1C
CONECT      O2B    1 C1B
CONECT      N1C    3 C1B  C2C  C6C
CONECT      C2C    4 N1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  N4C H3C1 H3C2
CONECT      N4C    3 C3C  C5C  C1D
CONECT      C5C    4 N4C  C6C H5C1 H5C2
CONECT      C6C    4 N1C  C5C H6C1 H6C2
CONECT      C1D    4 N4C  C1E  C1F  H1D
CONECT      C1E    3 C1D  C2E  C6E
CONECT      C2E    3 C1E  C3E  H2E
CONECT      C3E    3 C2E  C4E  H3E
CONECT      C4E    3 C3E  C5E  H4E
CONECT      C5E    3 C4E  C6E  H5E
CONECT      C6E    3 C1E  C5E  C6F
CONECT      C1F    3 C1D  C2F  C6F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C3F    3 C2F  C4F  H3F
CONECT      C4F    3 C3F  C5F  H4F
CONECT      C5F    3 C4F  C6F  H5F
CONECT      C6F    3 C6E  C1F  C5F
CONECT      H1A    1 C1A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 N9A
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT      H1D    1 C1D
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT      H4E    1 C4E
CONECT      H5E    1 C5E
CONECT      H2F    1 C2F
CONECT      H3F    1 C3F
CONECT      H4F    1 C4F
CONECT      H5F    1 C5F
END   
HET    GEQ             53
HETSYN     GEQ GENZ-10850
HETNAM     GEQ 5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDO
HETNAM   2 GEQ LE
FORMUL      GEQ    C26 H23 N3 O1

RESIDUE   GER     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    GER             54
HETNAM     GER GERAN-8-YL GERAN
FORMUL      GER    C20 H34

RESIDUE   GET     74
CONECT      C11    4 O11  C21  O51 H111
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41 H311
CONECT      O31    2 C31  H31
CONECT      C41    4 C31  O41  C51 H411
CONECT      O41    2 C41  H41
CONECT      C51    4 C41  O51  C61 H511
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61  C71 H611
CONECT      O61    2 C61  H61
CONECT      C71    4 C61 H711 H712 H713
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52 H421
CONECT      C52    4 C42  O52  C62 H521
CONECT      O52    2 C52  H52
CONECT      C62    4 C12  C52  O62 H621
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53 H131
CONECT      C23    4 C13  O23  C33 H231
CONECT      O23    2 C23  H23
CONECT      C33    4 C23  N33  C43 H331
CONECT      N33    3 C33  C93  H33
CONECT      C93    4 N33 H931 H932 H933
CONECT      C43    4 C33  O43  C83  C53
CONECT      O43    2 C43  H43
CONECT      C83    4 C43 H831 H832 H833
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C13  C53
CONECT     H111    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT      H31    1 O31
CONECT     H411    1 C41
CONECT      H41    1 O41
CONECT     H511    1 C51
CONECT     H611    1 C61
CONECT      H61    1 O61
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H421    1 C42
CONECT     H521    1 C52
CONECT      H52    1 O52
CONECT     H621    1 C62
CONECT     H131    1 C13
CONECT     H231    1 C23
CONECT      H23    1 O23
CONECT     H331    1 C33
CONECT      H33    1 N33
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
CONECT      H43    1 O43
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    GET             74
HETSYN     GET G418
HETNAM     GET GENETICIN
FORMUL      GET    C20 H40 N4 O10

RESIDUE   GF1     32
CONECT      O10    1 C7
CONECT      C7     3 O10  N8   C2
CONECT      N8     3 C7   C12  C9
CONECT      C12    4 N8   C14  C13  H12
CONECT      C14    3 C12  O16  O15
CONECT      O16    2 C14 HO16
CONECT      O15    1 C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C2     4 C7   C3   C1   H2
CONECT      C3     4 C2   C9   C4   H3
CONECT      C9     3 N8   C3   O11
CONECT      O11    1 C9
CONECT      C1     4 C2   C6   C17  H1
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C17    4 C1   C4   H17 H17A
CONECT      C4     4 C3   C5   C17  H4
CONECT      H12    1 C12
CONECT     HO16    1 O16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H4     1 C4
END   
HET    GF1             32
HETNAM     GF1 (2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-metha
HETNAM   2 GF1 noisoindol-2-yl]propanoic acid
FORMUL      GF1    C12 H15 N1 O4

RESIDUE   GF2     37
CONECT      F      1 C2'
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 F    C1'  C3'  H2'
CONECT      OP1    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HOP2    1 OP2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 OP3
END   
HET    GF2             37
HETNAM     GF2 2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)
FORMUL      GF2    C10 H13 F1 N5 O7 P1

RESIDUE   GF4     24
CONECT      O11    1 C3
CONECT      C3     3 O11  C4   N2
CONECT      C4     3 C3   C12  C5
CONECT      C12    4 C4   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C5     3 C4   C14  N1
CONECT      C14    4 C5   H14 H14A H14B
CONECT      N1     3 C5   N2   H10
CONECT      N2     3 C3   N1   C6
CONECT      C6     3 N2   N10  N7
CONECT      N10    3 C6   N9  HN10
CONECT      N9     2 N10  N8
CONECT      N8     2 N9   N7
CONECT      N7     2 C6   N8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN10    1 N10
CONECT      H10    1 N1
END   
HET    GF4             24
HETNAM     GF4 4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-py
HETNAM   2 GF4 razol-3-one
FORMUL      GF4    C7 H10 N6 O1

RESIDUE   GF7     31
CONECT      O18    1 C16
CONECT      C16    3 O18  C17  C9
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C9     3 C16  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  N1
CONECT      N1     3 C6   C2   C5
CONECT      C2     3 N1   O12  C3
CONECT      O12    1 C2
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C4     4 C5   C3   C13  H4
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C13    3 C4   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HO15    1 O15
END   
HET    GF7             31
HETNAM     GF7 (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic a
HETNAM   2 GF7 cid
FORMUL      GF7    C13 H13 N1 O4

RESIDUE   GFA     42
CONECT      O2     2 C13  C14
CONECT      CL1    1 C10
CONECT      O3     1 C15
CONECT      O1     1 C7
CONECT      N1     3 C16  C15  HN1
CONECT      C12    3 C13  C11  H12
CONECT      C8     3 C9   C7   C13
CONECT      C9     3 C8   C10  H9
CONECT      C6     3 C7   C1   C5
CONECT      C7     3 O1   C8   C6
CONECT      C13    3 O2   C12  C8
CONECT      C1     3 C6   C2   H1
CONECT      C10    3 CL1  C9   C11
CONECT      C21    3 C16  C20  H21
CONECT      C14    4 O2   C15  H14 H14A
CONECT      C16    3 N1   C21  C17
CONECT      C4     3 C5   C3   H4
CONECT      C15    3 O3   N1   C14
CONECT      C11    3 C12  C10  H11
CONECT      C20    3 C21  C19  H20
CONECT      C17    3 C16  C18  H17
CONECT      C5     3 C6   C4   H5
CONECT      C18    3 C17  C19  H18
CONECT      C3     3 C4   C2   H3
CONECT      C19    3 C20  C18  H19
CONECT      C2     3 C1   C3   H2
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H5     1 C5
CONECT      H18    1 C18
CONECT      H3     1 C3
CONECT      H19    1 C19
CONECT      H2     1 C2
END   
HET    GFA             42
HETNAM     GFA 2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamid
HETNAM   2 GFA e
FORMUL      GFA    C21 H16 Cl1 N1 O3

RESIDUE   GFB     63
CONECT      O1P    2 P   HO1P
CONECT      P      4 O1P  O3P  O2P  O5'
CONECT      O3P    1 P
CONECT      O2P    2 P    P1
CONECT      O5'    2 P    C5'
CONECT      P1     4 O2P  O1   O1X  O2X
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C4   C2
CONECT      C1     4 C2A  O1   O5   H1
CONECT      C2A    4 C1   C3   O2   H2A
CONECT      O1     2 P1   C1
CONECT      O5     2 C1   C5A
CONECT      C3     4 C2A  C4A  O3   H3
CONECT      O2     2 C2A  HO2
CONECT      C4A    4 C3   C5A  O4   H4A
CONECT      O3     2 C3   HO3
CONECT      C5A    4 O5   C4A  C6A  H5A
CONECT      O4     2 C4A  HO4
CONECT      C6A    4 C5A  H6A H6AA H6AB
CONECT      O1X    1 P1
CONECT      O2X    2 P1  HO2X
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2A    1 C2A
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT      H5A    1 C5A
CONECT      HO4    1 O4
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
xxCONECT     HO1P    1 O1P
xxCONECT     HO2X    1 O2X
END   
HET    GFB             63
HETNAM     GFB GUANOSINE-5'-DIPHOSPHATE-BETA-L-FUCOPYRANOSE
FORMUL      GFB    C16 H25 N5 O15 P2

RESIDUE   GFC     49
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H13
CONECT      O1G    2 PG   H14
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA   H15
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H16
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG   F3B CL3B
CONECT      F3B    1 C3B
CONECT     CL3B    1 C3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H13    1 O1B
xxCONECT      H14    1 O1G
xxCONECT      H15    1 O2A
xxCONECT      H16    1 O2G
END   
HET    GFC             49
HETNAM     GFC 5'-O-[(S)-{[(S)-[(S)-chloro(fluoro)phosphonomethyl](hyd
HETNAM   2 GFC roxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanos
HETNAM   3 GFC ine
FORMUL      GFC    C11 H16 Cl1 F1 N5 O12 P3

RESIDUE   GFF     49
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 P1   H1A
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O1B    2 P2   H1B
CONECT      O2B    1 P2
CONECT      C3B    4 P2   F1B  F2B  P3
CONECT      F1B    1 C3B
CONECT      F2B    1 C3B
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3   H1G
CONECT      O2G    1 P3
CONECT      O3G    2 P3   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
END   
HET    GFF             49
HETNAM     GFF 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PH
HETNAM   2 GFF OSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE
FORMUL      GFF    C11 H16 F2 N5 O12 P3

RESIDUE   GFG     66
CONECT      O63    2 C63 HO63
CONECT      C63    4 O63  C53 H631 H632
CONECT      C53    4 C63  O53  C43  H53
CONECT      O53    2 C53  C13
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C13    4 O53  C23  O13  H13
CONECT      O13    2 C13  C32
CONECT      C32    4 O13  C42  C22  H32
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42 HO42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C22
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C22    4 C32  O52  C12  O1
CONECT      C12    4 C22  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      O1     2 C22  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT     HO63    1 O63
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H13    1 C13
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GFG             66
HETSYN     GFG O-ALPHA-D-GLUCOPYRANOSYL-(1 3)-ALPHA-D-FRUCTOFURANOSYL-
HETSYN   2 GFG (2 1)-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     GFG ALPHA-D-GLUCOPYRANOSYL-(1->3)-ALPHA-D-FRUCTOFURANOSYL A
HETNAM   2 GFG LPHA-D-GALACTOPYRANOSIDE
FORMUL      GFG    C18 H32 O16

RESIDUE   GFH     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  C3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      C3B    4 PB   F3B  PG   H3B
CONECT      F3B    1 C3B
CONECT      PG     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    2 PG  HO2G
CONECT      O3G    1 PG
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GFH             49
HETNAM     GFH 2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL](
HETNAM   2 GFH HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]GUANOSINE
FORMUL      GFH    C11 H17 F1 N5 O12 P3

RESIDUE   GFL     37
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  F    H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      F      1 C2'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GFL             37
HETSYN     GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETNAM     GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABIN
HETNAM   2 GFL OFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
FORMUL      GFL    C10 H13 F1 N5 O7 P1

RESIDUE   GFM     52
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB   H16
CONECT      O1G    2 PG   H17
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA   H18
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H19
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG  F3B2 C3B3
CONECT     F3B2    1 C3B
CONECT     C3B3    4 C3B HC3B HC3A HC3C
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC3B    1C3B3
CONECT     HC3A    1C3B3
CONECT     HC3C    1C3B3
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H16    1 O1B
xxCONECT      H17    1 O1G
xxCONECT      H18    1 O2A
xxCONECT      H19    1 O2G
END   
HET    GFM             52
HETNAM     GFM 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethy
HETNAM   2 GFM l](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
FORMUL      GFM    C12 H19 F1 N5 O12 P3

RESIDUE   GFP     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      F2     1 C2
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GFP             28
HETNAM     GFP 2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-PHOSPHATE
FORMUL      GFP    C6 H12 F1 O8 P1

RESIDUE   GFT     37
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   PAK
CONECT      CAA    4 PAK HAA1 HAA2 HAA3
CONECT      OAC    1 PAK
CONECT      CAD    4 CAE  CAF HAD1 HAD2
CONECT      CAE    4 CAD  CAG HAE1 HAE2
CONECT      CAF    4 CAD  CAH HAF1 HAF2
CONECT      CAG    4 CAE  CAJ HAG1 HAG2
CONECT      CAH    4 CAF  CAJ HAH1 HAH2
CONECT      OAI    2 CAJ  PAK
CONECT      CAJ    4 CAG  CAH  OAI  HAJ
CONECT      PAK    4 OG   CAA  OAC  OAI
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HXT    1 OXT
END   
HET    GFT             37
HETSYN     GFT Cyclosarin bound Serine
HETNAM     GFT (2S)-2-azanyl-3-[cyclohexyloxy(methyl)phosphoryl]oxy-pr
HETNAM   2 GFT opanoic acid
FORMUL      GFT    C10 H20 N1 O5 P1

RESIDUE   GG1     52
CONECT      N1     3 C3   C25  C1
CONECT      C4     4 C21  N6   H41  H42
CONECT      C5     3 C22  N6   O2
CONECT      C6     3 C8   C2   H6
CONECT      C7     2 C8   C26
CONECT      C8     3 C6   C7   C23
CONECT      C10    3 C13  C24  C19
CONECT      C13    3 C10  C15  H13
CONECT      C15    3 C13  C21  H15
CONECT      C17    3 C21  C19  H17
CONECT      C20    3 C11  C16  C14
CONECT      C21    3 C4   C15  C17
CONECT      C22    3 C5   C3   C23
CONECT      C24    3 C10  O6   O5
CONECT      C26    2 C7   C11
CONECT      O6     1 C24
CONECT      O5     2 C24  HO5
CONECT      C19    3 C10  C17  H19
CONECT      N6     3 C4   C5   C1
CONECT      O2     1 C5
CONECT      C3     3 N1   C22  C2
CONECT      C2     3 C6   C3   H2
CONECT      C25    4 N1  H251 H252 H253
CONECT      C1     3 N1   N6   O1
CONECT      O1     1 C1
CONECT      C23    3 C8   C22  H23
CONECT      C11    4 C20  C26 H111 H112
CONECT      C16    3 C20  C18  H16
CONECT      C18    3 C16  C9   H18
CONECT      C14    3 C20  C12  H14
CONECT      C12    3 C14  C9   H12
CONECT      C9     3 C18  C12  H9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H9     1 C9
END   
HET    GG1             52
HETNAM     GG1 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-D
HETNAM   2 GG1 IHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID
FORMUL      GG1    C26 H20 N2 O4

RESIDUE   GG2     59
CONECT      C1     3 C2   O4   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O4     2 C1   C15
CONECT      N6     2 C10  N1
CONECT      C7     3 C22  N5   C44
CONECT      C8     3 C13  N5   O3
CONECT      C10    3 N6   C11  C12
CONECT      C11    3 C10  O1   N3
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C8   C12  N1
CONECT      C14    3 C16  C44  H14
CONECT      C15    4 O4  H151 H152 H153
CONECT      C16    3 C14  N2   C18
CONECT      C19    3 N2   O2   C23
CONECT      C20    4 C21  N2  H201 H202
CONECT      C21    4 C20  C25 H211 H212
CONECT      C22    3 C7   C18  H22
CONECT      C24    4 N5   C17 H241 H242
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 N6   C13  C4
CONECT      N5     3 C7   C8   C24
CONECT      C44    3 C7   C14  H44
CONECT      N2     3 C16  C19  C20
CONECT      C18    3 C16  C22  H18
CONECT      O3     1 C8
CONECT      C25    4 C21  C23 H251 H252
CONECT      O2     1 C19
CONECT      C23    4 C19  C25 H231 H232
CONECT      O1     1 C11
CONECT      N3     3 C11 HN31 HN32
CONECT      C17    4 C12  C24 H171 H172
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H44    1 C44
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H171    1 C17
CONECT     H172    1 C17
END   
HET    GG2             59
HETNAM     GG2 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHE
HETNAM   2 GG2 NYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CA
HETNAM   3 GG2 RBOXAMIDE
FORMUL      GG2    C25 H25 N5 O4

RESIDUE   GG3     49
CONECT      C2     4 C7   N13  H21  H22
CONECT      C6     4 N13  C22  H61  H62
CONECT      C7     4 C2   C8   H71  H72
CONECT      C8     4 C7   P14  P9   O13
CONECT      O16    2 P14 HO16
CONECT      P14    4 C8   O16  O17  O15
CONECT      O17    1 P14
CONECT      O15    2 P14 HO15
CONECT      P9     4 C8   O11  O10  O12
CONECT      O11    2 P9  HO11
CONECT      O10    1 P9
CONECT      O12    2 P9  HO12
CONECT      O13    2 C8  HO13
CONECT      N13    3 C2   C6   C21
CONECT      C21    4 N13 H211 H212 H213
CONECT      C22    4 C6   C26 H221 H222
CONECT      C26    4 C22  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C33  C29
CONECT      C33    3 C28  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HO16    1 O16
xxCONECT     HO15    1 O15
xxCONECT     HO11    1 O11
xxCONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
END   
HET    GG3             49
HETNAM     GG3 {1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DI
HETNAM   2 GG3 YL}BIS(PHOSPHONIC ACID)
FORMUL      GG3    C14 H25 N1 O7 P2

RESIDUE   GG4    109
CONECT      C1     4 C2   C19  C25  H1
CONECT      C2     4 C1   C27  N5   H2
CONECT      C3     4 C5   C16 H31A  H32
CONECT      C4     4 C7   N1   C28  H4
CONECT      C5     4 C3   C17  H51  H52
CONECT      C6     4 C12  C17  H61  H62
CONECT      O1     1 N7
CONECT      C7     4 C4   C28  H71  H72
CONECT      C8     4 C13  C17  N3   H8
CONECT      C9     4 C14  C18  N4   H9
CONECT      C10    4 C15  C19  N5   H10
CONECT      C11    4 C20  C26  N6   H11
CONECT      C12    4 C6   C16 H121 H122
CONECT      C13    3 C8   O6   N4
CONECT      O2     2 C26  HO2
CONECT      O3     1 N7
CONECT      C14    3 C9   O7   N5
CONECT      N1     3 C4   C32  HN1
CONECT      C15    3 C10  O8   N6
CONECT      C16    4 C3   C12 H161 H162
CONECT      O6     1 C13
CONECT      C17    4 C5   C6   C8   H17
CONECT      C18    4 C9   C21  C22  C23
CONECT      C19    4 C1   C10 H191 H192
CONECT      C20    4 C11  C24 H201 H202
CONECT      C21    4 C18 H211 H212 H213
CONECT      N4     3 C9   C13  HN4
CONECT      O7     1 C14
CONECT      O8     1 C15
CONECT      N2     2 C31  C36
CONECT      C22    4 C18 H221 H222 H223
CONECT      C23    4 C18 H231 H232 H233
CONECT      C24    4 C20  C33 H241 H242
CONECT      C25    4 C1   C30 H251 H252
CONECT      C26    4 C11  O2   C32  H26
CONECT      C27    4 C2   C29 H271 H272
CONECT      C28    4 C4   C7  H281 H282
CONECT      N3     3 C8   C41  HN3
CONECT      O10    1 C32
CONECT      N5     3 C2   C10  C14
CONECT      N6     3 C11  C15  HN6
CONECT      C32    3 N1   C26  O10
CONECT      C33    4 C24 H331 H332 H333
CONECT      O12    1 C41
CONECT      C41    3 N3   O12  C36
CONECT      C29    4 C27  C30 H291 H292
CONECT      C30    4 C25  C29 H301 H302
CONECT      C31    3 N2   C35  H31
CONECT      C36    4 N2   C41  C34  H36
CONECT      C34    3 C36  C35  H34
CONECT      C35    3 C31  C34  N7
CONECT      N7     3 O1   O3   C35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN4    1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT      H34    1 C34
END   
HET    GG4            109
HETNAM     GG4 (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-
HETNAM   2 GG4 NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-D
HETNAM   3 GG4 IMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1
HETNAM   4 GG4 -HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXA
HETNAM   5 GG4 MIDE
FORMUL      GG4    C37 H57 N7 O8

RESIDUE   GG5     28
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   N11  HN9
CONECT      N11    2 N9   C12
CONECT      C12    3 C7   N11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  F19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      F19    1 C16
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    GG5             28
HETNAM     GG5 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE
FORMUL      GG5    C14 H10 F1 N3

RESIDUE   GG6     18
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C1   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   O2   P    H1
CONECT      O2     2 C1   HO2
CONECT      P      4 C1   O3   O4   O5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      O5     2 P    HO5
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H1     1 C1
CONECT      HO2    1 O2
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
END   
HET    GG6             18
HETNAM     GG6 [(1S,2S)-1,2-DIHYDROXYPROPYL]PHOSPHONIC ACID
FORMUL      GG6    C3 H9 O5 P1

RESIDUE   GG7     15
CONECT      O1A    1 P
CONECT      P      4 O1A  O1B  CA   O1C
CONECT      O1B    2 P   HO1B
CONECT      CA     4 P    CB   N    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N      3 CA   HN1  HN2
CONECT      O1C    2 P   HO1C
xxCONECT     HO1B    1 O1B
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HO1C    1 O1C
END   
HET    GG7             15
HETNAM     GG7 [(1R)-1-AMINOETHYL]PHOSPHONIC ACID
FORMUL      GG7    C2 H8 N1 O3 P1

RESIDUE   GG9     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   HO7
CONECT      O8     1 P1
CONECT      C8     4 O3   C9   C10  O14
CONECT      C9     4 C8   F1   F2   H9
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10 HO10
CONECT      P2     4 O11  O12  O13  O14
CONECT      O11    1 P2
CONECT      O12    2 P2  HO12
CONECT      O13    2 P2  HO13
CONECT      O14    2 C8   P2
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT     HO10    1 O10
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    GG9             42
HETNAM     GG9 (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOO
HETNAM   2 GG9 XY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C
HETNAM   3 GG9 ARBOXYLIC ACID
FORMUL      GG9    C10 H14 F2 O14 P2

RESIDUE   GGA     70
CONECT      C1     3 O2   O4   C6
CONECT      O2     1 C1
CONECT      O4     2 C1   HO4
CONECT      C6     4 C1   N8   C10  H6
CONECT      N8     3 C6  HN81 HN82
CONECT      C10    4 C6   C12 H101 H102
CONECT      C12    4 C10  C14 H121 H122
CONECT      C14    3 C12  O16  N18
CONECT      O16    1 C14
CONECT      N18    3 C14  C20 HN18
CONECT      C20    4 N18  C22  C24  H20
CONECT      C22    4 C20 H221 H222 H223
CONECT      C24    3 C20  O26  N30
CONECT      O26    1 C24
CONECT      N30    3 C24  C29 HN30
CONECT      C29    4 N30  P34 H291 H292
CONECT      P34    4 C29  C33  O56  O58
CONECT      C33    4 P34  C35 H331 H332
CONECT      C35    4 C33  C37 H351 H352
CONECT      C37    4 C35  C39 H371 H372
CONECT      C39    4 C37  N44 H391 H392
CONECT      N44    3 C39  C43 HN44
CONECT      C43    4 N44  C45 H431 H432
CONECT      C45    4 C43  C47 H451 H452
CONECT      C47    4 C45  C49 H471 H472
CONECT      C49    4 C47  N54 H491 H492
CONECT      N54    3 C49 H541 H542
CONECT      O56    1 P34
CONECT      O58    2 P34  P60
CONECT      P60    4 O58  O62  O64  O66
CONECT      O62    2 P60 HO62
CONECT      O64    2 P60 HO64
CONECT      O66    1 P60
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HN30    1 N30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HN44    1 N44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H541    1 N54
CONECT     H542    1 N54
xxCONECT     HO62    1 O62
xxCONECT     HO64    1 O64
END   
HET    GGA             70
HETNAM     GGA D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL}
HETNAM   2 GGA (PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
FORMUL      GGA    C17 H37 N5 O9 P2

RESIDUE   GGB     24
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   OD  HCG1 HCG2
CONECT      C      3 CA   OA1  OA2
CONECT      OD     2 CG   NE
CONECT      NE     3 OD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     HOA2    1 OA2
END   
HET    GGB             24
HETSYN     GGB L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID
HETNAM     GGB L-CANAVANINE
FORMUL      GGB    C5 H12 N4 O3

RESIDUE   GGC     56
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      C1     3 O11  O12  CA1
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C10
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      C1'    3 C2'  C8A  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C4A  H4'
CONECT      C4A    3 C4'  C8A  C5'
CONECT      C8A    3 C1'  C4A  C8'
CONECT      C8'    3 C8A  C7'  H8'
CONECT      C7'    3 C8'  C6'  H7'
CONECT      C6'    3 C7'  C5'  H6'
CONECT      C5'    3 C4A  C6'  C10
CONECT      C10    4 SG2  C5' H101 H102
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HO2    1 O12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    GGC             56
HETNAM     GGC 1-MENAPHTHYL GLUTATHIONE CONJUGATE
FORMUL      GGC    C21 H25 N3 O6 S1

RESIDUE   GGD    161
CONECT      CA1    4 CA2  OA1  OA5 HA11
CONECT      CA2    4 CA1  CA3  OA2 HA21
CONECT      CA3    4 CA2  CA4  OB1 HA31
CONECT      CA4    4 CA3  CA5  OA4 HA41
CONECT      CA5    4 CA4  CA6  OA5 HA51
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA1    2 CA1  CC3
CONECT      OA2    2 CA2 HO21
CONECT      OA4    2 CA4 HO41
CONECT      OA5    2 CA1  CA5
CONECT      OA6    2 CA6 HO61
CONECT      OB6    2 CB6  HO6
CONECT      CB1    4 CB2  OB1  OB5 HB11
CONECT      CB2    4 CB1  CB3  OB2 HB21
CONECT      CB3    4 CB2  CB4  OB3 HB31
CONECT      CB4    4 CB3  CB5  OB4 HB41
CONECT      CB5    4 CB4  CB6  OB5 HB51
CONECT      CB6    4 OB6  CB5 HB61 HB62
CONECT      OB1    2 CA3  CB1
CONECT      OB2    2 CB2  HO2
CONECT      OB3    2 CB3  HO3
CONECT      OB4    2 CB4  HO4
CONECT      OB5    2 CB1  CB5
CONECT      CC3    4 OA1  CC4 HC31 HC32
CONECT      CC4    4 CC3  OC6  CC6 HC41
CONECT      OC6    2 CC4  CC5
CONECT      CC5    3 OC6  OC7  C14
CONECT      OC7    1 CC5
CONECT      CC6    4 CC4  OC8 HC61 HC62
CONECT      OC8    2 CC6  CC7
CONECT      CC7    3 OC8  OC9  C31
CONECT      OC9    1 CC7
CONECT      C14    4 CC5  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    4 C23  C25 H241 H242
CONECT      C31    4 CC7  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C48 H301 H302
CONECT      C48    4 C30 H481 H482 H483
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46 H471 H472 H473
CONECT     HA11    1 CA1
CONECT     HA21    1 CA2
CONECT     HA31    1 CA3
CONECT     HA41    1 CA4
CONECT     HA51    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HO21    1 OA2
CONECT     HO41    1 OA4
CONECT     HO61    1 OA6
CONECT      HO6    1 OB6
CONECT     HB11    1 CB1
CONECT     HB21    1 CB2
CONECT     HB31    1 CB3
CONECT     HB41    1 CB4
CONECT     HB51    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      HO2    1 OB2
CONECT      HO3    1 OB3
CONECT      HO4    1 OB4
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    GGD            161
HETSYN     GGD GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL
HETNAM     GGD NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL-
HETNAM   2 GGD 5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-
HETNAM   3 GGD YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY]-1-OCTADEC-9-ENOYLOXYME
HETNAM   4 GGD THYL-ETHYL ESTER
FORMUL      GGD    C52 H94 O15

RESIDUE   GGG     24
CONECT      N1     3 CA1  HN1 HN1A
CONECT      CA1    4 N1   C1   HA1 HA1A
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   HA2 HA2A
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  O3   O
CONECT      O3     1 C3
CONECT      O      2 C3   HO
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HO     1 O
END   
HET    GGG             24
HETNAM     GGG glycylglycylglycine
FORMUL      GGG    C6 H11 N3 O4

RESIDUE   GGH     49
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   O6   N1
CONECT      P1     4 O1A  O2A  O3A  O5'
CONECT      P2     4 O3A  O1B  O2B  C3B
CONECT      O6     1 C6
CONECT      O1A    2 P1  HO1A
CONECT      O2A    1 P1
CONECT      O3A    2 P1   P2
CONECT      O5'    2 P1   C5'
CONECT      O1B    1 P2
CONECT      O2B    2 P2  HO2B
CONECT      C3B    4 P2   P3  H3B1 H3B2
CONECT      P3     4 C3B  O1G  O2G  O3G
CONECT      O1G    2 P3  HO1G
CONECT      O2G    2 P3  HO2G
CONECT      O3G    1 P3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GGH             49
HETNAM     GGH 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHO
HETNAM   2 GGH RYL]OXY}PHOSPHORYL)GUANOSINE
FORMUL      GGH    C11 H18 N5 O12 P3

RESIDUE   GGL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    GGL             19
HETSYN     GGL L-GLUTAMIC ACID
HETNAM     GGL GAMMA-L-GLUTAMIC ACID
FORMUL      GGL    C5 H9 N1 O4

RESIDUE   GGM     66
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     3 OA   O3'  CA1
CONECT      OA     1 CA
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  N3B
CONECT      PG     4 O1G  O2G  N3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 CA   C3'
CONECT      O3A    2 PA   PB
CONECT      N3B    3 PB   PG  HN3B
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      CA1    3 CA   CA2  CA6
CONECT      NA1    3 CA2  CAM HNA1
CONECT      CA2    3 CA1  NA1  CA3
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CAM    4 NA1  HAM HAMA HAMB
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HN3B    1 N3B
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HNA1    1 NA1
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
END   
HET    GGM             66
HETSYN     GGM MANT-GMPPNP
HETNAM     GGM 3'-O-(N-methylanthraniloyl)-beta:gamma-imidoguanosine-5
HETNAM   2 GGM '-triphosphate
FORMUL      GGM    C18 H24 N7 O14 P3

RESIDUE   GGO     47
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   O    C14
CONECT      C15    3 C7   C14  H15
CONECT      C20    3 C21  C19  C27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  F
CONECT      C24    3 C22  C26  F25
CONECT      C26    3 C24  C27  H26
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C3   C19  H
CONECT      C3     4 C    N4   H31  H32
CONECT      N4     3 C5   C3   C16
CONECT      C9     3 C8   C10  H9
CONECT      O      2 C10  C12
CONECT      C12    4 O    O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    3 C10  C15  O13
CONECT      C16    3 N4   O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C20  C    C18  H19
CONECT      F      1 C22
CONECT      F25    1 C24
CONECT      C27    3 C20  C26  F28
CONECT      F28    1 C27
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
END   
HET    GGO             47
HETNAM     GGO (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,
HETNAM   2 GGO 4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
FORMUL      GGO    C20 H19 F3 N2 O3

RESIDUE   GGP     99
CONECT      C1     4 C2   O6   C30  HC1
CONECT      C2     4 C1   C3   O32  HC2
CONECT      C3     4 C2   C4   O56  HC3
CONECT      C4     4 C3   C5   O44  HC4
CONECT      C5     4 C4   O6   O7   HC5
CONECT      O6     2 C1   C5
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12  H13
CONECT      C14    3 C12  O15  C16
CONECT      O15    2 C14  H15
CONECT      C16    3 C14  O17  C18
CONECT      O17    2 C16  H17
CONECT      C18    3 C10  C16  H18
CONECT      C19    3 O20  C21  O31
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C29
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  C25
CONECT      O24    2 C23  H24
CONECT      C25    3 C23  O26  C27
CONECT      O26    2 C25  H26
CONECT      C27    3 C25  O28  C29
CONECT      O28    2 C27  H28
CONECT      C29    3 C21  C27  H29
CONECT      C30    4 C1   O31 H301 H302
CONECT      O31    2 C19  C30
CONECT      O32    2 C2   C33
CONECT      C33    3 O32  O34  C35
CONECT      O34    1 C33
CONECT      C35    3 C33  C36  C43
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  O38  C39
CONECT      O38    2 C37  H38
CONECT      C39    3 C37  O40  C41
CONECT      O40    2 C39  H40
CONECT      C41    3 C39  O42  C43
CONECT      O42    2 C41  H42
CONECT      C43    3 C35  C41  H43
CONECT      O44    2 C4   C45
CONECT      C45    3 O44  O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  C55
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  O50  C51
CONECT      O50    2 C49  H50
CONECT      C51    3 C49  O52  C53
CONECT      O52    2 C51  H52
CONECT      C53    3 C51  O54  C55
CONECT      O54    2 C53  H54
CONECT      C55    3 C47  C53  H55
CONECT      O56    2 C3   C57
CONECT      C57    3 O56  O58  C59
CONECT      O58    1 C57
CONECT      C59    3 C57  C60  C67
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  O62  C63
CONECT      O62    2 C61  H62
CONECT      C63    3 C61  O64  C65
CONECT      O64    2 C63  H64
CONECT      C65    3 C63  O66  C67
CONECT      O66    2 C65  H66
CONECT      C67    3 C59  C65  H67
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H11    1 C11
CONECT      H13    1 O13
CONECT      H15    1 O15
CONECT      H17    1 O17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 O24
CONECT      H26    1 O26
CONECT      H28    1 O28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H36    1 C36
CONECT      H38    1 O38
CONECT      H40    1 O40
CONECT      H42    1 O42
CONECT      H43    1 C43
CONECT      H48    1 C48
CONECT      H50    1 O50
CONECT      H52    1 O52
CONECT      H54    1 O54
CONECT      H55    1 C55
CONECT      H60    1 C60
CONECT      H62    1 O62
CONECT      H64    1 O64
CONECT      H66    1 O66
CONECT      H67    1 C67
END   
HET    GGP             99
HETNAM     GGP BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE
FORMUL      GGP    C41 H32 O26

RESIDUE   GGS     65
CONECT      C1     4 S1   C2   H1   H1A
CONECT      S1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      PA     4 S1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C20    4 C18  H20 H20A H20B
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
END   
HET    GGS             65
HETNAM     GGS phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,1
HETNAM   2 GGS 0,14-tetraenyl]sulfanyl-phosphinic acid
FORMUL      GGS    C20 H36 O6 P2 S1

RESIDUE   GGT    114
CONECT      O44    1 C48
CONECT      C48    3 O44  C47  C44
CONECT      C47    4 C48  H47 H47A H47B
CONECT      C44    4 C48  O43  C43  C45
CONECT      O43    2 C44 HO43
CONECT      C43    4 C44  O42  C42  H43
CONECT      O42    2 C43 HO42
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C45    4 C44  C46  O41  H45
CONECT      C46    4 C45  H46 H46A H46B
CONECT      O41    2 C45  C41
CONECT      C41    4 C42  O41  O11  H41
CONECT      O11    2 C41  C13
CONECT      C13    4 O11  C14  C12  O6
CONECT      C14    4 C13  C17  O12  C15
CONECT      C17    4 C14  O12  H17 H17A
CONECT      O12    2 C14  C17
CONECT      C15    4 C14  O8   C16  O7
CONECT      O8     2 C15  C12
CONECT      C12    4 C13  O8   C11  H12
CONECT      C16    4 C15  O9   O10  H16
CONECT      O9     2 C16  C33
CONECT      C33    4 O9   H33 H33A H33B
CONECT      O10    2 C16  C32
CONECT      C32    4 O10  H32 H32A H32B
CONECT      O7     2 C15  C11
CONECT      C11    4 C12  O7   C7   H11
CONECT      C7     3 C11  C6   C8
CONECT      C6     3 C7   C31  C5
CONECT      C31    4 C6   H31 H31A H31B
CONECT      O6     2 C13  C8
CONECT      C8     3 C7   O6   C25
CONECT      C25    3 C8   C26  C9
CONECT      C26    3 C25  C5   C10
CONECT      C5     3 C6   C26  H5
CONECT      C10    3 C26  O4   C28
CONECT      O4     2 C10  C30
CONECT      C30    4 O4   H30 H30A H30B
CONECT      C28    3 C10  C27  C4
CONECT      C27    3 C28  C9   C1
CONECT      C9     3 C25  C27  O5
CONECT      O5     2 C9   HO5
CONECT      C4     4 C28  C3   O1   H4
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C27  C2   O3
CONECT      O3     1 C1
CONECT      O1     2 C4   C1'
CONECT      C1'    4 O1   O1'  C2'  H1'
CONECT      O1'    2 C1'  C5'
CONECT      C5'    4 O1'  C9'  C4'  H5'
CONECT      C9'    4 C5'  H9' H9'A H9'B
CONECT      C4'    4 C5'  C3'  O3'  H4'
CONECT      C3'    4 C4'  O2'  C8'  C2'
CONECT      O2'    2 C3' HO2'
CONECT      C8'    4 C3'  H8' H8'A H8'B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O3'    2 C4'  C6'
CONECT      C6'    3 O3'  O4'  C7'
CONECT      O4'    1 C6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT     HO43    1 O43
CONECT      H43    1 C43
CONECT     HO42    1 O42
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H41    1 C41
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H5     1 C5
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1'    1 C1'
CONECT      H5'    1 C5'
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT     H9'B    1 C9'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
END   
HET    GGT            114
HETSYN     GGT (1S,2R,3aS,4S,8S,10S,13aS)-13a-[(4-C-acetyl-2,6-dideoxy
HETSYN   2 GGT -alpha-L-xylo-hexopyranosyl)oxy]-2-(dimethoxymethyl)-10
HETSYN   3 GGT ,12-dihydroxy-7-methoxy-5-methyl-11-oxo-3a,8,9,10,11,13
HETSYN   4 GGT a-hexahydro-4H-spiro[2,4-epoxyfuro[3,2-b]naphtho[2,3-h]
HETSYN   5 GGT chromene-1,2'-oxiran]-8-yl 4-O-acetyl-2,6-dideoxy-3-C-m
HETSYN   6 GGT ethyl-alpha-L-xylo-hexopyranoside
HETNAM     GGT Trioxacarcin A
FORMUL      GGT    C42 H52 O20

RESIDUE   GGV    126
CONECT      C      4 O    H    HA   HB
CONECT      N      3 C3   C6   HN
CONECT      O      2 C    C3
CONECT      C3     3 N    O    O4
CONECT      O4     1 C3
CONECT      C6     4 N    C7   C60  H6
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C47  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O13  C14  H12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  C15  N22  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C14  C23 HN22
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  N26  C43  H25
CONECT      N26    3 C25  C27  C41
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    3 C28  C30  C41
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    3 C30  C32  N36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  C37
CONECT      N36    2 C31  C35
CONECT      C37    4 C35  C38  C39  O40
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      O40    2 C37 HO40
CONECT      C41    3 N26  N29  O42
CONECT      O42    1 C41
CONECT      C43    4 C25  C44  C45  C46
CONECT      C44    4 C43  H44 H44A H44B
CONECT      C45    4 C43  H45 H45A H45B
CONECT      C46    4 C43  H46 H46A H46B
CONECT      C47    4 C10  C48  H47 H47A
CONECT      C48    3 C47  C49  C53
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  C54
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C48  C52  H53
CONECT      C54    3 C51  C55  N59
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  N59  H58
CONECT      N59    2 C54  C58
CONECT      C60    4 C6   C61  C62  C63
CONECT      C61    4 C60  H61 H61A H61B
CONECT      C62    4 C60  H62 H62A H62B
CONECT      C63    4 C60  H63 H63A H63B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT     HO40    1 O40
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     H61B    1 C61
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     H63B    1 C63
END   
HET    GGV            126
HETNAM     GGV methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6
HETNAM   2 GGV -(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,
HETNAM   3 GGV 3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}
HETNAM   4 GGV -5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2
HETNAM   5 GGV -dimethylpropyl]carbamate
FORMUL      GGV    C49 H63 N7 O7

RESIDUE   GGW    104
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     4 N5   C7   C48  H6
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C35  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O13  C14  H12
CONECT      O13    2 C12 HO13
CONECT      C14    4 C12  C15  N22  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C14  C23 HN22
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  N26  C31  H25
CONECT      N26    3 C25  C27 HN26
CONECT      C27    3 N26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27  C30
CONECT      C30    4 O29  H30 H30A H30B
CONECT      C31    4 C25  C32  C33  C34
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      C35    4 C10  C36  H35 H35A
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C42
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      C42    3 C39  C43  N47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  N47  H46
CONECT      N47    2 C42  C46
CONECT      C48    4 C6   C49  C50  C51
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C50    4 C48  H50 H50A H50B
CONECT      C51    4 C48  H51 H51A H51B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT     HN26    1 N26
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
END   
HET    GGW            104
HETNAM     GGW methyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5
HETNAM   2 GGW -hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-
HETNAM   3 GGW 3,8,11-triazatetradec-1-yl]carbamate
FORMUL      GGW    C39 H53 N5 O7

RESIDUE   GGX    119
CONECT      N1     3 C2   C20  C23
CONECT      C2     4 N1   C3   C9   H2
CONECT      C3     3 C2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   C11  H5
CONECT      C6     4 C5   C7   O54  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C26  N28  H8
CONECT      C9     4 C2   C12  C13  C53
CONECT      O10    1 C3
CONECT      C11    4 C5   C19  H11 H11A
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C13    4 C9   H13 H13A H13B
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C11  C14  C18
CONECT      C20    3 N1   N21  O27
CONECT      N21    3 C20  C22  C24
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 N1   C22  H23
CONECT      C24    4 N21  C25  H24 H24A
CONECT      C25    3 C24  N47  C51
CONECT      C26    4 C8   C29  H26 H26A
CONECT      O27    1 C20
CONECT      N28    3 C8   C30 HN28
CONECT      C29    3 C26  C42  C46
CONECT      C30    3 N28  O31  C32
CONECT      O31    1 C30
CONECT      C32    4 C30  N33  C37  H32
CONECT      N33    3 C32  C34 HN33
CONECT      C34    3 N33  O35  O41
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  H36 H36A H36B
CONECT      C37    4 C32  C38  C39  C40
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    4 C37  H39 H39A H39B
CONECT      C40    4 C37  H40 H40A H40B
CONECT      O41    1 C34
CONECT      C42    3 C29  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C55
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C29  C45  H46
CONECT      N47    2 C25  C48
CONECT      C48    3 N47  C49  C52
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C25  C50  H51
CONECT      C52    4 C48  H52 H52A H52B
CONECT      C53    4 C9   H53 H53A H53B
CONECT      O54    2 C6  HO54
CONECT      C55    3 C44  N56  C60
CONECT      N56    2 C55  C57
CONECT      C57    3 N56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  H60
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN28    1 N28
CONECT      H32    1 C32
CONECT     HN33    1 N33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     H52B    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT     HO54    1 O54
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
END   
HET    GGX            119
HETNAM     GGX methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-
HETNAM   2 GGX [(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imi
HETNAM   3 GGX dazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyri
HETNAM   4 GGX din-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]car
HETNAM   5 GGX bamate
FORMUL      GGX    C47 H59 N7 O6

RESIDUE   GGY     59
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  O09  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    4 C04  F06  F07  F08
CONECT      F06    1 C05
CONECT      F07    1 C05
CONECT      F08    1 C05
CONECT      O09    2 C02  C10
CONECT      C10    3 O09  C11  C31
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  C14  C27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C25
CONECT      C16    3 C15  C17  S24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C22
CONECT      C21    4 N20 H211 H212 H213
CONECT      C22    4 N20 H221 H222 H223
CONECT      C23    3 C18  S24  H23
CONECT      S24    2 C16  C23
CONECT      C25    3 C15  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 C13  N26  N28
CONECT      N28    3 C27 H281 H282
CONECT      C29    3 C12  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C10  C30  C32
CONECT      C32    3 C31  N33  O34
CONECT      N33    3 C32 H331 H332
CONECT      O34    1 C32
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H11    1 C11
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H30    1 C30
CONECT     H331    1 N33
CONECT     H332    1 N33
END   
HET    GGY             59
HETNAM     GGY 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY
HETNAM   2 GGY RIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-E
HETNAM   3 GGY N-1-YL]OXY}BENZAMIDE
FORMUL      GGY    C24 H25 F3 N4 O2 S1

RESIDUE   GGZ     43
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C2   C6
CONECT      O3P    2 P1  HO3P
CONECT      P1     4 O3P  O2'  O1P  O3'
CONECT      O2'    2 P1   C2'
CONECT      O1P    1 P1
CONECT      O3'    2 P1   C3'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P2
CONECT      P2     4 O5'  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HO5P
CONECT      O6P    2 P2   S2
CONECT      S2     4 O6P  OS3  OS2  OS1
CONECT      OS3    1 S2
CONECT      OS2    2 S2  HOS2
CONECT      OS1    1 S2
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N6     3 C6  HN61 HN62
CONECT      N3     2 C2   C4
CONECT      H2     1 C2
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO5P    1 O5P
CONECT     HOS2    1 OS2
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    GGZ             43
HETNAM     GGZ (2S,3AR,4R,6R,6AR)-4-(6-AMINO-9H-PURIN-9-YL)-6-({[(R)-H
HETNAM   2 GGZ YDROXY(SULFOOXY)PHOSPHORYL]OXY}METHYL)TETRAHYDROFURO[3,
HETNAM   3 GGZ 4-D][1,3,2]DIOXAPHOSPHOL-2-OL 2-OXIDE
FORMUL      GGZ    C10 H13 N5 O12 P2 S1

RESIDUE   GH3     47
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2' H3'2  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'2    1 C3'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GH3             47
HETNAM     GH3 3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GH3    C10 H16 N5 O13 P3

RESIDUE   GHA     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 C1   N4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    GHA             38
HETSYN     GHA GHAVAMIOL
HETNAM     GHA 1'-((1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL)-4-N-AMMONIUM)-
HETNAM   2 GHA 1'-DEOXY-L-ERYTHRITOL-3'-SULFATE INNER SALT
FORMUL      GHA    C9 H18 N1 O9 S1 3-

RESIDUE   GHC     52
CONECT      C4     3 C5   N3   S4
CONECT      C5     3 C4   C6   C1
CONECT      C6     3 C5   N1   O6
CONECT      C13    4 C3   C29  H13 H13A
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C13  S4   C1
CONECT      N3     2 C4   C2
CONECT      C29    4 C13  H29 H29A H29B
CONECT      S4     2 C4   C3
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      C1     3 C5   C3   SAT
CONECT      SAT    2 C1   CAZ
CONECT      CAZ    3 SAT  CAJ  CAI
CONECT      CAJ    3 CAZ  CAL  HAJ
CONECT      CAL    3 CAJ  CBA  HAL
CONECT      CAI    3 CAZ  CAK  HAI
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CBA    3 CAL  CAK  CAX
CONECT      CAX    3 CBA  OAE  NAS
CONECT      OAE    1 CAX
CONECT      NAS    3 CAX  CAP HNAS
CONECT      CAP    4 NAS  CAW  CBG  HAP
CONECT      CAW    3 CAP  OAG  OAD
CONECT      OAG    2 CAW HOAG
CONECT      OAD    1 CAW
CONECT      CBG    4 CAP  CAN  HBG HBGA
CONECT      CAN    4 CBG  CAV  HAN HANA
CONECT      CAV    3 CAN  OAF  OAC
CONECT      OAF    2 CAV HOAF
CONECT      OAC    1 CAV
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAS    1 NAS
CONECT      HAP    1 CAP
CONECT     HOAG    1 OAG
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HOAF    1 OAF
END   
HET    GHC             52
HETNAM     GHC N-({4-[(2-amino-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]p
HETNAM   2 GHC yrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic acid
FORMUL      GHC    C20 H20 N4 O6 S2

RESIDUE   GHE     48
CONECT      N1     3 C2   C5   C6
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 N1   C4  H51C H52C
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H1
CONECT      C6     3 N1   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O11  N2
CONECT      O11    1 C11
CONECT      N2     3 C11  C15  C12
CONECT      C15    4 N2   C14  C16  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N2   C13 H121 H122
CONECT      C16    3 C15  O16  O17
CONECT      O16    1 C16
CONECT      O17    2 C16  H17
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H1     1 O1
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H17    1 O17
END   
HET    GHE             48
HETNAM     GHE (2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylide
HETNAM   2 GHE ne-hexanoyl]pyrrolidine-2-carboxylic acid
FORMUL      GHE    C16 H24 N2 O6

RESIDUE   GHG     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OG1  CD   HG
CONECT      OG1    2 CG   HG1
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HG1    1 OG1
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    GHG             21
HETNAM     GHG (2S,4S)-2,5-diamino-4-hydroxy-5-oxopentanoic acid (non-
HETNAM   2 GHG preferred name)
FORMUL      GHG    C5 H10 N2 O4

RESIDUE   GHP     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CA   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    GHP             21
HETNAM     GHP (2R)-amino(4-hydroxyphenyl)ethanoic acid
FORMUL      GHP    C8 H9 N1 O3

RESIDUE   GHR     39
CONECT      C1     3 N5   C2   N1
CONECT      N5     3 C1   C5   H16
CONECT      C5     4 N5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      N1     2 C1   O7
CONECT     CL12    1 C12
CONECT      C12    3CL12  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  N9
CONECT      N9     3 C9   C8   HN9
CONECT      C8     3 N9   O8   O7
CONECT      O8     1 C8
CONECT      O7     2 N1   C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN9    1 N9
CONECT      H16    1 N5
END   
HET    GHR             39
HETNAM     GHR [[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)piper
HETNAM   2 GHR idin-2-ylidene]amino] N-(4-chlorophenyl)carbamate
FORMUL      GHR    C13 H16 Cl1 N3 O6

RESIDUE   GHS     27
CONECT      C10    3 O11  C9   O12
CONECT      O11    1 C10
CONECT      C9     4 C10  C8   H2   H3
CONECT      C8     4 C9   C7   H4   H5
CONECT      C7     4 C8   C6   H6   H7
CONECT      C6     4 C7   C5   H8   H9
CONECT      C5     4 C6   N4   H10  H11
CONECT      N4     3 C5   C3   H12
CONECT      C3     3 N4   N2   N1
CONECT      N2     2 C3   H13
CONECT      N1     3 C3   H14  H15
CONECT      O12    2 C10  H1
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 N4
CONECT      H13    1 N2
CONECT      H14    1 N1
CONECT      H15    1 N1
CONECT      H1     1 O12
END   
HET    GHS             27
HETNAM     GHS 6-carbamimidamidohexanoic acid
FORMUL      GHS    C7 H15 N3 O2

RESIDUE   GHW     49
CONECT      C4     3 C5   N3   S4
CONECT      C5     3 C4   C6   C1
CONECT      C6     3 C5   N1   O6
CONECT      C13    4 C3   H13 H13A H13B
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C13  S4   C1
CONECT      N3     2 C4   C2
CONECT      S4     2 C4   C3
CONECT      C2     3 N1   N2   N3
CONECT      O6     1 C6
CONECT      C1     3 C5   C3   SAT
CONECT      SAT    2 C1   CAZ
CONECT      CAZ    3 SAT  CAJ  CAI
CONECT      CAJ    3 CAZ  CAL  HAJ
CONECT      CAL    3 CAJ  CBA  HAL
CONECT      CAI    3 CAZ  CAK  HAI
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CBA    3 CAL  CAK  CAX
CONECT      CAX    3 CBA  OAE  NAS
CONECT      OAE    1 CAX
CONECT      NAS    3 CAX  CAP HNAS
CONECT      CAP    4 NAS  CAW  CBG  HAP
CONECT      CAW    3 CAP  OAG  OAD
CONECT      OAG    1 CAW
CONECT      OAD    2 CAW HOAD
CONECT      CBG    4 CAP  CAN  HBG HBGA
CONECT      CAN    4 CBG  CAV  HAN HANA
CONECT      CAV    3 CAN  OXT  OAC
CONECT      OXT    2 CAV  HXT
CONECT      OAC    1 CAV
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HNAS    1 NAS
CONECT      HAP    1 CAP
CONECT     HOAD    1 OAD
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HXT    1 OXT
END   
HET    GHW             49
HETNAM     GHW N-({4-[(2-amino-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]
HETNAM   2 GHW pyrimidin-5-yl)sulfanyl]phenyl}carbonyl)-L-glutamic aci
HETNAM   3 GHW d
FORMUL      GHW    C19 H18 N4 O6 S2

RESIDUE   GI1     35
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      C80    3 N10  C7   H80
CONECT      N10    3 C1   C80  C5
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   N10  C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N1     3 C1   C7   H1
CONECT      C7     3 C80  N1   C8
CONECT      C8     4 C7   O8   O9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 O9  H9C1 H9C2 H9C3
CONECT      O9     2 C8   C9
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H80    1 C80
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    GI1             35
HETNAM     GI1 METHOXYCARBONYL-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI1    C10 H17 N2 O6 1+

RESIDUE   GI2     36
CONECT      C1     4 C2   C7B H1C1 H1C2
CONECT      C2     3 C1   O1   O5
CONECT      C4     4 O1  H4C1 H4C2 H4C3
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  N1B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  HB
CONECT      O3B    2 C3B  HC
CONECT      O4B    2 C4B  HD
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B  H6B
CONECT      N2B    3 C1B  C7B  HA
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      O1     2 C2   C4
CONECT      O5     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H2B    1 C2B
CONECT      HA     1 N2B
CONECT      H3B    1 C3B
CONECT      HB     1 O2B
CONECT      H4B    1 C4B
CONECT      HC     1 O3B
CONECT      H5B    1 C5B
CONECT      HD     1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H6B    1 O6B
CONECT      H8B    1 C8B
END   
HET    GI2             36
HETNAM     GI2 METHYL ACETATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI2    C11 H17 N2 O6 1+

RESIDUE   GI3     30
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      C80    3 N10  C7   H80
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      N10    3 C1   C80  C5
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   N10  C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      N1     3 C1   C7   H1
CONECT      C7     3 C80  N1   C8
CONECT      C8     3 C7   O8   O9
CONECT      O8     2 C8   H8
CONECT      O9     1 C8
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      H80    1 C80
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H8     1 O8
END   
HET    GI3             30
HETNAM     GI3 CARBOXYLATE-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI3    C9 H13 N2 O6 1+

RESIDUE   GI4     33
CONECT      C1     4 C7B  C2  H1C1 H1C2
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  N1B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B  HB
CONECT      O3B    2 C3B  HC
CONECT      O4B    2 C4B  HD
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B  H6B
CONECT      N2B    3 C1B  C7B  HA
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      C2     3 C1   O1   O5
CONECT      O1     1 C2
CONECT      O5     2 C2   H5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2B    1 C2B
CONECT      HA     1 N2B
CONECT      H3B    1 C3B
CONECT      HB     1 O2B
CONECT      H4B    1 C4B
CONECT      HC     1 O3B
CONECT      H5B    1 C5B
CONECT      HD     1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H6B    1 O6B
CONECT      H8B    1 C8B
CONECT      H5     1 O5
END   
HET    GI4             33
HETNAM     GI4 METHYL ACETIC ACID-SUBSTITUTED GLUCOIMIDAZOLE
FORMUL      GI4    C10 H15 N2 O6 1+

RESIDUE   GIA     41
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     3 C8   O10  O11
CONECT      O10    2 C9  HO10
CONECT      O11    1 C9
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT     HO10    1 O10
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    GIA             41
HETNAM     GIA 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine
FORMUL      GIA    C20 H16 F1 N1 O3

RESIDUE   GIC     37
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   C3   CA
CONECT      O      1 C
CONECT      C1     4 N    C2   H1   H1A
CONECT      N1     3 C2   HN1  H15
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   H2   H16
CONECT      N2     3 C6   C7   HN2
CONECT      C3     3 N    O1   C4
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 N2   C5   H6
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      CA     4 C    N    HA   HAA
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C5   C7   C11
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      H15    1 N1
CONECT      H16    1 C2
CONECT      HXT    1 OXT
END   
HET    GIC             37
HETNAM     GIC N-(2-aminoethyl)-N-(1H-indol-3-ylacetyl)glycine
FORMUL      GIC    C14 H17 N3 O3

RESIDUE   GIG     53
CONECT      C5     3 C6   C10  C2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N12
CONECT      C8     3 C7   C9   F11
CONECT      C10    3 C5   C9   H10
CONECT      N12    3 C7   C13 HN12
CONECT      C13    3 N12  N15  O14
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C16  H21
CONECT      C24    3 C23  C25  H24
CONECT      C36    4 O35 H361 H362 H363
CONECT      O35    2 C36  C33
CONECT      C33    3 O35  O34  N32
CONECT      O34    1 C33
CONECT      N32    3 C33  C27 HN32
CONECT      C27    3 N32  N28  N26
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  C25
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C23  H31
CONECT      C23    3 C24  C31  O22
CONECT      O22    2 C23  C19
CONECT      C19    3 C20  O22  C18
CONECT      C16    3 C17  C21  N15
CONECT      N15    3 C13  C16 HN15
CONECT      O14    1 C13
CONECT      C9     3 C8   C10  H9
CONECT      F11    1 C8
CONECT      C2     4 C5   F3   F4   F1
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      F1     1 C2
CONECT      C18    3 C17  C19  H18
CONECT      C25    3 C24  C29  N26
CONECT      N26    2 C27  C25
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     HN32    1 N32
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN15    1 N15
CONECT      H9     1 C9
CONECT      H18    1 C18
END   
HET    GIG             53
HETNAM     GIG METHYL (5-{4-[({[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMI
HETNAM   2 GIG NO}CARBONYL)AMINO]PHENOXY}-1H-BENZIMIDAZOL-2-YL)CARBAMA
HETNAM   3 GIG TE
FORMUL      GIG    C23 H17 F4 N5 O4

RESIDUE   GIL     77
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   N2
CONECT      N1     3 C7  H1N1 H1N2
CONECT      N2     2 C7   HN1
CONECT      C11    3 C12  N3   O1
CONECT      C12    3 C11  C13  F1
CONECT      N3     2 C11  C15
CONECT      C13    3 C12  C14  N4
CONECT      O1     2 C5   C11
CONECT      C14    3 C13  C15  F2
CONECT      C15    3 N3   C14  O2
CONECT      N4     3 C13  C10  C16
CONECT      O2     2 C15  C21
CONECT      F1     1 C12
CONECT      F2     1 C14
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  C29
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C8
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C29    3 C22  O3   O4
CONECT      O3     2 C29  HA
CONECT      O4     1 C29
CONECT      C8     3 C24  O5   N5
CONECT      C10    4 N4   C17  C18  H10
CONECT      C16    4 N4   C19  C20  H16
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C10 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16 H201 H202 H203
CONECT      O5     1 C8
CONECT      N5     3 C8   C9   H5
CONECT      C9     4 N5   C27 H9C1 H9C2
CONECT      C27    4 C9   C28  C30  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C30    4 C27 H301 H302 H303
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HA     1 O3
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H5     1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN1    1 N2
END   
HET    GIL             77
HETSYN     GIL PD0297121
HETNAM     GIL 2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMI
HETNAM   2 GIL NO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CAR
HETNAM   3 GIL BONYL]BENZOIC ACID
FORMUL      GIL    C30 H35 F2 N5 O5

RESIDUE   GIM     27
CONECT      C1     3 C2   N10  N1
CONECT      C2     4 C1   C3   O2   H2
CONECT      N10    3 C1   C5   C8
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 N10  C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 N10  C7   H8
CONECT      N1     3 C1   C7   H1
CONECT      O3     2 C3   HB
CONECT      O2     2 C2   HA
CONECT      O4     2 C4   HC
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      HB     1 O3
CONECT      HA     1 O2
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    GIM             27
HETSYN     GIM (5S,6S,7R,8R)-5-(HYDROXYMETHYL)-1,5,6,7,8,8A-HEXAHYDROI
HETSYN   2 GIM MIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
HETNAM     GIM GLUCOIMIDAZOLE
FORMUL      GIM    C8 H13 N2 O4 1+

RESIDUE   GIN     53
CONECT      C12    3 C01  N13  O14
CONECT      C16    3 C21  N13  C17
CONECT      C19    3 C20  C24  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C24    4 C19  C30 H241 H242
CONECT      C30    4 C24  C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C33  N11 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C01    3 C12  C02  C06
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  N11
CONECT      N11    3 C32  C06 HN11
CONECT      N13    3 C12  C16 HN13
CONECT      O14    1 C12
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  C23
CONECT      C23    4 C18  F27  F28  F29
CONECT      F27    1 C23
CONECT      F28    1 C23
CONECT      F29    1 C23
CONECT      C36    3 C35  N37  O41
CONECT      N37    3 C36  C38 HN37
CONECT      C38    3 C33  N37  H38
CONECT      O41    1 C36
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     HN11    1 N11
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT     HN37    1 N37
CONECT      H38    1 C38
END   
HET    GIN             53
HETNAM     GIN 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-P
HETNAM   2 GIN ROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
FORMUL      GIN    C23 H22 F3 N3 O2

RESIDUE   GIO     21
CONECT      OP     1 CP
CONECT      CP     3 OP   CAP  N
CONECT      CAP    4 CP   CBP  NP   HAP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 CGP  NP  HDP1 HDP2
CONECT      NP     3 CAP  CDP  C
CONECT      C      3 NP   O    CA
CONECT      O      1 C
CONECT      CA     4 C    N   HAC1 HAC2
CONECT      N      3 CP   CA   H
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT      H      1 N
END   
HET    GIO             21
HETSYN     GIO (8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
HETNAM     GIO CYCLO-(GLYCINE-L-PROLINE) INHIBITOR
FORMUL      GIO    C7 H10 N2 O2

RESIDUE   GIP     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      NE2    3 OF2  CD2  CG2
CONECT      OF2    2 NE2 HOF2
CONECT      CD2    4 SG2  NE2  OZ1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 NE2  CL1  CL2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  I
CONECT      I      1 CZ
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT     HOF2    1 OF2
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
END   
HET    GIP             54
HETNAM     GIP S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)GLUTATHIONE
FORMUL      GIP    C17 H23 I1 N4 O8 S1

RESIDUE   GIQ     25
CONECT      N3A    3 C3A  C    C2A
CONECT      C3A    3 N3A  C1A  C4A
CONECT      C1A    3 C3A  N1A  C10
CONECT      N1A    2 C1A  C2A
CONECT      C      4 N3A  H1   H2   H3
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C5A  C10  N6A
CONECT      C10    3 C1A  C6A  C9A
CONECT      N6A    2 C6A  C7A
CONECT      C7A    3 N6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C9A    3 C10  C8A  H9A
CONECT      N10    3 C2A H101 H102
CONECT      C2A    3 N3A  N1A  N10
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    GIQ             25
HETSYN     GIQ 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE
HETNAM     GIQ 3-METHYL-3H-IMIDAZO[4,5-F]QUINOLIN-2-AMINE
FORMUL      GIQ    C11 H10 N4

RESIDUE   GIR     23
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   CL1  C4   H3
CONECT      CL1    1 C3
CONECT      C4     4 C3   O5   C6   H4
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C8
CONECT      N7     3 C6   C10  HN7
CONECT      C8     3 C6   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N7   N9   N11
CONECT      N11    3 C10 H111 H112
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    GIR             23
HETNAM     GIR GIRODAZOLE
FORMUL      GIR    C6 H11 Cl1 N4 O1

RESIDUE   GIS     34
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   N1
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   C9
CONECT      C9     4 C8   C10  CL   H9
CONECT      C10    3 C9   O2   O3
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      N1     3 C4   C5   HN1
CONECT      C5     3 N1   N2   N3
CONECT      N2     2 C5   HN2
CONECT      N3     3 C5  HN31 HN32
CONECT      CL     1 C9
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GIS             34
HETNAM     GIS ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE
FORMUL      GIS    C12 H14 Cl1 N3 O4

RESIDUE   GIV     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O2     2 C2   HB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O1
CONECT      H3     1 C3
CONECT      HB     1 O2
CONECT      H4     1 C4
CONECT      HC     1 O3
CONECT      H5     1 C5
CONECT      HD     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    GIV             24
HETNAM     GIV BETA-L-GALACTOPYRANOSE
FORMUL      GIV    C6 H12 O6

RESIDUE   GIX     75
CONECT      GA     4 NA   NB   NC   ND
CONECT      NA     3 GA   C1A  C4A
CONECT      NB     3 GA   C1B  C4B
CONECT      NC     3 GA   C1C  C4C
CONECT      ND     3 GA   C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA HO1A
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    2 CGD HO1D
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    1 CGD
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 C1C  C4B  HHC
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT     HO1A    1 O1A
CONECT     HO1D    1 O1D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    GIX             75
HETNAM     GIX PROTOPORPHYRIN IX CONTAINING GA
FORMUL      GIX    C34 H32 Ga1 N4 O4 5+

RESIDUE   GJB     29
CONECT      C      3 O    CA   NAL
CONECT      O      1 C
CONECT      CA     4 C    CB  HA1C HA2C
CONECT      CB     3 CA   OAN  NAB
CONECT      OAC    1 CA0
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAH    3 CAF  CAQ  CAO
CONECT      CA0    3 OAC  NAL  NAB
CONECT      CAJ    4 NAL  CAQ HAJ1 HAJ2
CONECT      NAL    3 C    CA0  CAJ
CONECT      OAN    1 CB
CONECT      NAB    3 CB   CA0  HAB
CONECT      CAQ    4 CAH  CAJ HAQ1 HAQ2
CONECT      CAP    3 CAG  CAO  HAP
CONECT      CAO    3 CAH  CAP  HAO
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HAB    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
END   
HET    GJB             29
HETNAM     GJB 1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
FORMUL      GJB    C12 H12 N2 O3

RESIDUE   GJW     37
CONECT      C2     3 C1   N3   H2
CONECT      C4     3 N3   C5   C9
CONECT      C6     3 N3   C7   C10
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C13  C21
CONECT      N22    3 C23  C26  C21
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C26    4 N22  C25  H26 H26A
CONECT      C1     3 C2   C5   H1
CONECT      N3     3 C2   C4   C6
CONECT      C5     3 C4   C1   H5
CONECT      C7     3 C6   N8   C13
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 C4   N8   O20
CONECT      C10    3 C6   C11  H10
CONECT      C13    3 C12  C7   H13
CONECT      O20    1 C9
CONECT      C21    4 C12  N22  H21 H21A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    GJW             37
HETNAM     GJW 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)
HETNAM   2 GJW -one
FORMUL      GJW    C16 H17 N3 O1

RESIDUE   GJZ     21
CONECT      N1     3 C3   HN1 HN1A
CONECT      C2     4 C3   C4   C5   H2
CONECT      C3     4 N1   C2   C4   H3
CONECT      C4     4 C2   C3   H4   H4A
CONECT      C5     3 C2   C6   C7
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    GJZ             21
HETNAM     GJZ (1R,2S)-2-phenylcyclopropanamine
FORMUL      GJZ    C9 H11 N1

RESIDUE   GK1     41
CONECT      O2     1 C20
CONECT      C20    3 O2   C19  H20
CONECT      C19    3 C20  S    N3
CONECT      S      2 C19  C18
CONECT      C18    3 S    C17  H18
CONECT      N3     2 C19  C17
CONECT      C17    3 C18  N3   C13
CONECT      C13    3 C17  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  C8
CONECT      C11    3 C12  C16  N2
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C16  C9   N1
CONECT      N1     3 C8   C7   H1
CONECT      C7     3 N1   C2   C6
CONECT      C2     3 C7   C1   C3
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   O1   C4
CONECT      O1     2 C5   H1A
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H6     1 C6
CONECT      H1A    1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    GK1             41
HETNAM     GK1 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,
HETNAM   2 GK1 3-thiazole-2-carbaldehyde
FORMUL      GK1    C20 H15 N3 O2 S1

RESIDUE   GK3     48
CONECT      N5     1 C5
CONECT      C5     2 N5   C18
CONECT      C18    3 C5   C2   C22
CONECT      C2     3 C18  C29  H2
CONECT      C29    3 C2   C19  H29
CONECT      C19    3 C29  C15  H19
CONECT      C22    3 C18  C15  H22
CONECT      C15    3 C19  C22  N3
CONECT      N3     3 C15  C3   HN3
CONECT      C3     3 N3   O1   C25
CONECT      O1     1 C3
CONECT      C25    3 C3   C9   C10
CONECT      C9     3 C25  C27  H9
CONECT      C10    3 C25  C16  H10
CONECT      C16    3 C10  C13  H16
CONECT      C13    3 C16  C27  C28
CONECT      C27    3 C9   C13  H27
CONECT      C28    3 C13  C14  C23
CONECT      C14    3 C28  C17  H14
CONECT      C17    3 C14  C12  C20
CONECT      C12    3 C17  O2   N7
CONECT      O2     2 C12  C7
CONECT      C7     3 O2   C21  N4
CONECT      C21    4 C7   H21 H21A H21B
CONECT      N4     2 C7   N7
CONECT      N7     2 C12  N4
CONECT      C20    3 C17  C26  H20
CONECT      C26    3 C20  C23  H26
CONECT      C23    3 C28  C26  C1
CONECT      C1     4 C23  H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H29    1 C29
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    GK3             48
HETNAM     GK3 N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazo
HETNAM   2 GK3 l-2-yl)-4-biphenylcarboxamide
FORMUL      GK3    C24 H18 N4 O2

RESIDUE   GK4     47
CONECT      O2     1 C17
CONECT      C17    3 O2   N3   C14
CONECT      N3     3 C17  C18  HN3
CONECT      C18    4 N3   C19  H18 H18A
CONECT      C19    4 C18  C21  C20  H19
CONECT      C21    4 C19  C20  H21 H21A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C14    3 C17  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     3 C11  C7   C10
CONECT      C7     3 C9   C8   C6
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C10    3 C9   C4   H10
CONECT      C4     3 C5   C10  C3
CONECT      C3     3 C4   N2   O1
CONECT      N2     2 C3   N1
CONECT      N1     2 N2   C2
CONECT      O1     2 C3   C2
CONECT      C2     3 N1   O1   C1
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HN3    1 N3
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    GK4             47
HETNAM     GK4 N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxad
HETNAM   2 GK4 iazol-2-yl)biphenyl-4-carboxamide
FORMUL      GK4    C21 H21 N3 O2

RESIDUE   GK5     50
CONECT      C9     4 C4   H9   H9A  H9B
CONECT      C22    4 C21  C18  H22 H22A
CONECT      C21    4 C22  C18  H21 H21A
CONECT      C18    4 C22  C21  N15  H18
CONECT      C26    4 C25  C24  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C26  C25  C23  H24
CONECT      C4     3 C9   C8   C1
CONECT      C8     3 C4   C13  H8
CONECT      C13    3 C8   C7   H13
CONECT      C7     3 C13  C12  C3
CONECT      C12    3 C7   O16  N15
CONECT      O16    1 C12
CONECT      N15    3 C18  C12 HN15
CONECT      C3     3 C7   C1   H3
CONECT      C1     3 C4   C3   C2
CONECT      C2     3 C1   C5   C6
CONECT      C5     3 C2   C10  H5
CONECT      C10    3 C5   C14  H10
CONECT      C14    3 C10  C11  C17
CONECT      C11    3 C14  C6   H11
CONECT      C6     3 C2   C11  H6
CONECT      C17    3 C14  O20  N19
CONECT      O20    1 C17
CONECT      N19    3 C17  C23 HN19
CONECT      C23    4 C24  N19  H23 H23A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT     HN19    1 N19
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    GK5             50
HETSYN     GK5 N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-3,4'-bi
HETSYN   2 GK5 phenyldicarboxamide
HETNAM     GK5 N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiph
HETNAM   2 GK5 enyl-3,4'-dicarboxamide
FORMUL      GK5    C22 H24 N2 O2

RESIDUE   GK6     65
CONECT      O3     1 C24
CONECT      C24    3 O3   N4   C21
CONECT      N4     3 C24  C25  HN4
CONECT      C25    4 N4   C26  H25 H25A
CONECT      C26    4 C25  C28  C27  H26
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C21    3 C24  C20  C22
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C17
CONECT      C17    3 C18  C2   C16
CONECT      C2     3 C17  C1   C3
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C16    3 C17  C5   H16
CONECT      C5     3 C16  C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   O1   C7
CONECT      O1     1 C6
CONECT      C7     3 C6   C11  C8
CONECT      C11    3 C7   C10  H11
CONECT      C10    3 C11  N2   N3
CONECT      N2     2 C10  C9
CONECT      C9     3 N2   C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      N3     3 C10  C15  C12
CONECT      C15    4 N3   C14  H15 H15A
CONECT      C14    4 C15  O2   H14 H14A
CONECT      O2     2 C14  C13
CONECT      C13    4 O2   C12  H13 H13A
CONECT      C12    4 N3   C13  H12 H12A
CONECT      HN4    1 N4
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    GK6             65
HETSYN     GK6 N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-3-b
HETSYN   2 GK6 iphenylyl)-2-(4-morpholinyl)-4-pyridinecarboxamide
HETNAM     GK6 N-{4'-[(cyclopropylmethyl)carbamoyl]-6-methylbiphenyl-3
HETNAM   2 GK6 -yl}-2-morpholin-4-ylpyridine-4-carboxamide
FORMUL      GK6    C28 H30 N4 O3

RESIDUE   GK8     27
CONECT      C      4 O4   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      AS     4 O1   O2   O3   O4
CONECT      O1     2 AS   H11
CONECT      O2     2 AS   H12
CONECT      O3     2 AS   H13
CONECT      O4     2 C    AS
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1 HND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HND1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H11    1 O1
CONECT      H12    1 O2
CONECT      H13    1 O3
END   
HET    GK8             27
HETNAM     GK8 {[(2S)-2-amino-3-(1H-imidazol-5-yl)propyl]oxy}(trihydro
HETNAM   2 GK8 xy)-lambda~5~-arsanyl
FORMUL      GK8    C6 H13 As1 N3 O4

RESIDUE   GKD     62
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O1B    2 PB   C1G
CONECT      C1G    4 O1B  O5G  C2G  H1G
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  H5G
CONECT      C6G    4 C5G  O6A H6G1 H6G2
CONECT      O6A    2 C6G  H6A
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HC
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G  HD
CONECT      C4G    3 C5G  C3G  O4G
CONECT      O4G    1 C4G
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H3B    1 O3B
CONECT      H1G    1 C1G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT      H6A    1 O6A
CONECT      H2G    1 C2G
CONECT      HC     1 O2G
CONECT      H3G    1 C3G
CONECT      HD     1 O3G
END   
HET    GKD             62
HETNAM     GKD GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE
FORMUL      GKD    C16 H23 N5 O16 P2

RESIDUE   GKE     64
CONECT      N2     3 C2  H2N1  HA2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   HA
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   HB
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  HC
CONECT      C2'    4 C1'  O2'  C3'  HD
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  HE
CONECT      O3'    2 C3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  HF
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  HA1  HB2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O1B    2 PB   C1G
CONECT      C1G    4 O1B  O5G  C2G  HG
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  HI
CONECT      C6G    4 C5G  O6A  HB1  HC2
CONECT      O6A    2 C6G  H6A
CONECT      C2G    4 C1G  O2G  C3G  HH
CONECT      O2G    2 C2G  H2G
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G  HJ
CONECT      C4G    4 C5G  C3G  O4G  H4G
CONECT      O4G    2 C4G  HK
CONECT     H2N1    1 N2
CONECT      HA2    1 N2
CONECT      HA     1 N1
CONECT      HB     1 C8
CONECT      HC     1 C1'
CONECT      HD     1 C2'
CONECT      H2'    1 O2'
CONECT      HE     1 C3'
CONECT      H3'    1 O3'
CONECT      HF     1 C4'
CONECT      HA1    1 C5'
CONECT      HB2    1 C5'
xxCONECT      H1A    1 O1A
xxCONECT      H3B    1 O3B
CONECT      HG     1 C1G
CONECT      HI     1 C5G
CONECT      HB1    1 C6G
CONECT      HC2    1 C6G
CONECT      H6A    1 O6A
CONECT      HH     1 C2G
CONECT      H2G    1 O2G
CONECT      H3G    1 C3G
CONECT      HJ     1 O3G
CONECT      H4G    1 C4G
CONECT      HK     1 O4G
END   
HET    GKE             64
HETNAM     GKE GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE
FORMUL      GKE    C16 H25 N5 O16 P2

RESIDUE   GKK     46
CONECT      CL1    1 C19
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      C2     4 C3   N1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   N2   H4
CONECT      C5     4 C4   N1   H5   H5A
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C12
CONECT      C6     4 C7   N2   H6   H6A
CONECT      N1     3 C1   C2   C5
CONECT      C12    3 C7   C13  C11
CONECT      C13    4 C12  F1   F2   F3
CONECT      C14    3 C15  N2   C20
CONECT      C15    3 C14  C16  H15
CONECT      N2     3 C4   C6   C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    2 C17  N3
CONECT      N3     1 C18
CONECT      C19    3 CL1  C17  C20
CONECT      C20    3 C14  C19  H20
CONECT      C11    3 C10  C12  H11
CONECT      F1     1 C13
CONECT      F2     1 C13
CONECT      F3     1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H11    1 C11
END   
HET    GKK             46
HETNAM     GKK 2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoro
HETNAM   2 GKK methyl)benzyl]amino}benzonitrile
FORMUL      GKK    C20 H19 Cl1 F3 N3

RESIDUE   GKL     43
CONECT      O1     2 C1   H25
CONECT      C1     4 O1   C2   C3   H26
CONECT      C2     4 C1   N2   H1   H2
CONECT      C3     4 C1   N1   C4   H3
CONECT      N1     3 C3   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C7   H8
CONECT      C6     4 C5   H9   H10  H11
CONECT      C7     4 C5   H12  H13  H14
CONECT      N2     3 C2   C8   H15
CONECT      C8     4 N2   C    C10  H16
CONECT      C      3 C8   O    OXT
CONECT      O      1 C
CONECT      C10    4 C8   C11  C12  H17
CONECT      C11    4 C10  H18  H19  H20
CONECT      C12    4 C10  H21  H22  H23
CONECT      OXT    2 C    HXT
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 N1
CONECT      H5     1 N1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 N2
CONECT      H16    1 C8
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      HXT    1 OXT
CONECT      H25    1 O1
CONECT      H26    1 C1
END   
HET    GKL             43
HETNAM     GKL N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine
FORMUL      GKL    C12 H26 N2 O3

RESIDUE   GKR     22
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H42
CONECT      O4     2 C4   H41
CONECT      O5     2 C5  HO51
CONECT      C5     4 C4   O5   C6   H51
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H42    1 C4
CONECT      H41    1 O4
CONECT     HO51    1 O5
CONECT      H51    1 C5
END   
HET    GKR             22
HETNAM     GKR D-GLUCARATE
FORMUL      GKR    C6 H8 O8 2-

RESIDUE   GL0     24
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 C2   C4   H3   O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H3     1 C3
CONECT      O3     2 C3   HO3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    GL0             24
HETNAM     GL0 beta-D-gulopyranose
FORMUL      GL0    C6 H12 O6

RESIDUE   GL1     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    GL1             29
HETSYN     GL1 ALPHA-D-GALACTOSE-1-PHOSPHATE
HETNAM     GL1 1-O-phosphono-alpha-D-galactopyranose
FORMUL      GL1    C6 H13 O9 P1

RESIDUE   GL2     31
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   N3
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      N3     3 N1  HN31 HN32
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    GL2             31
HETNAM     GL2 3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIA
HETNAM   2 GL2 ZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL2    C8 H13 N3 O7

RESIDUE   GL3     10
CONECT      CA     4 N    C    HA1  HA2
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    S
CONECT      O      1 C
CONECT      S      2 C    HS
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HS     1 S
END   
HET    GL3             10
HETNAM     GL3 THIOGLYCIN
FORMUL      GL3    C2 H5 N1 O1 S1

RESIDUE   GL4     29
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   S8   N1
CONECT      S8     1 C8
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
END   
HET    GL4             29
HETNAM     GL4 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2-THIOXO-6-OXA-1,3-DI
HETNAM   2 GL4 AZA-SPIRO[4.5]DECAN-4-ONE
FORMUL      GL4    C8 H12 N2 O6 S1

RESIDUE   GL5     30
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   O9
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      O9     2 N1   HO9
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HO9    1 O9
END   
HET    GL5             30
HETNAM     GL5 3,8,9,10-TETRAHYDROXY-7-HYDROXYMETHYL-6-OXA-1,3-DIAZA-S
HETNAM   2 GL5 PIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL5    C8 H12 N2 O8

RESIDUE   GL6     36
CONECT      P      4 O11  O13  O12  N1
CONECT      O11    1 P
CONECT      O13    2 P    C16
CONECT      O12    2 P    C15
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      N1     3 P    C1   HN1
CONECT      C1     4 O5   N1   C2   H1
CONECT      C15    4 O12 H151 H152 H153
CONECT      C16    4 O13 H161 H162 H163
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 O6   C5   H61  H62
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    GL6             36
HETNAM     GL6 (3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YL
HETNAM   2 GL6 )-PHOSPHORAMIDIC ACID DIMETHYL ESTER
FORMUL      GL6    C8 H18 N1 O8 P1

RESIDUE   GL7     32
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   C9
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      C9     4 N1   H91  H92  H93
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    GL7             32
HETNAM     GL7 8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-3-METHYL-6-OXA-1,3-DI
HETNAM   2 GL7 AZA-SPIRO[4.5]DECANE-2,4-DIONE
FORMUL      GL7    C9 H14 N2 O7

RESIDUE   GL8     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   O1   H5
CONECT      C6     4 C1   C5   C12  C14
CONECT      C7     3 C8   C13  O2
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C15  H9
CONECT      C10    3 C15  N1   H10
CONECT      C11    4 C12  N1  H111 H112
CONECT      C12    4 C6   C11 H121 H122
CONECT      C13    3 C7   C14  O1
CONECT      C14    3 C6   C13  C15
CONECT      C15    3 C9   C10  C14
CONECT      C16    4 O2  H161 H162 H163
CONECT      C17    4 C18  N1  H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N2  H241 H242
CONECT      C25    3 C26  O25  N2
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  C32
CONECT      C32    3 C31  O32  N2
CONECT      O1     2 C5   C13
CONECT      O2     2 C7   C16
CONECT      O3     2 C3   HA
CONECT      O25    1 C25
CONECT      O32    1 C32
CONECT      N1     3 C10  C11  C17
CONECT      N2     3 C24  C25  C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      HA     1 O3
END   
HET    GL8             76
HETSYN     GL8 (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2
HETSYN   2 GL8 -YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH-
HETSYN   3 GL8 [1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM
HETNAM     GL8 GALANTHAMINE DERIVATIVE
FORMUL      GL8    C32 H37 N2 O5 1+

RESIDUE   GL9     36
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   N3
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      N3     3 N1   C9   HN3
CONECT      C9     3 N3   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    GL9             36
HETNAM     GL9 N-(8,9,10-TRIHYDROXY-7-HYDROXYMETHYL-2,4-DIOXO-6-OXA-1,
HETNAM   2 GL9 3-DIAZA-SPIRO[4.5]DEC-3-YL-ACETAMIDE
FORMUL      GL9    C10 H15 N3 O8

RESIDUE   GLA     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLA             24
HETNAM     GLA ALPHA D-GALACTOSE
FORMUL      GLA    C6 H12 O6

RESIDUE   GLB     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLB             24
HETNAM     GLB BETA-D-GALACTOSE
FORMUL      GLB    C6 H12 O6

RESIDUE   GLC     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLC             24
HETNAM     GLC ALPHA-D-GLUCOSE
FORMUL      GLC    C6 H12 O6

RESIDUE   GLD     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    GLD             22
HETNAM     GLD 4,6-DIDEOXYGLUCOSE
FORMUL      GLD    C6 H12 O4

RESIDUE   GLE     58
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C31
CONECT      C31    4 O3   C32 H311 H312
CONECT      C32    4 C31  F31  F32  F33
CONECT      F31    1 C32
CONECT      F32    1 C32
CONECT      F33    1 C32
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2   HO2
CONECT      C2P    4 O23 H2P1 H2P2 H2P3
CONECT      O23    2 P2   C2P
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT      HO2    1 O22
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    GLE             58
HETNAM     GLE 1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL
FORMUL      GLE    C16 H32 F3 O6 P1

RESIDUE   GLF     23
CONECT      C1     4 C2   F1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      F1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLF             23
HETNAM     GLF 1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE
FORMUL      GLF    C6 H11 F1 O5

RESIDUE   GLG     27
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      N      3 C7   HN1  HN2
CONECT      C7     3 C1   N    O7
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GLG             27
HETNAM     GLG ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ACID AMIDE
FORMUL      GLG    C7 H13 N1 O6

RESIDUE   GLH     56
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      N1     3 CD   C1   C2
CONECT      O      1 C
CONECT      O1     1 C1
CONECT      C1     3 N1   O1   N2
CONECT      C2     4 N1   C3   C7   HC2
CONECT      N2     3 C1   C8   HN2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C8     4 N2   C9   C13  HC8
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C13    4 C8   C12 H131 H132
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      HN2    1 N2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 OXT
END   
HET    GLH             56
HETNAM     GLH N-5-CYCLOHEXYL-N-5-[(CYCLOHEXYLAMINO)CARBONYL]GLUTAMINE
FORMUL      GLH    C18 H31 N3 O4

RESIDUE   GLI     88
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CDV  CDW
CONECT      CDV    3 CG3  CEV HD31
CONECT      CDW    3 CG3  CEW HD32
CONECT      CEV    3 CDV  CZ3 HE31
CONECT      CEW    3 CDW  CZ3 HE32
CONECT      CZ3    3 CEV  CEW  HZ3
CONECT      C3     4 CA3  O3   CX4  H3
CONECT      O3     2 C3   HO3
CONECT      CX4    4 C3   CA4 HX41 HX42
CONECT      CA4    4 CX4  C4  HA41 HA42
CONECT      C4     3 CA4  O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C4   CA5  HN5
CONECT      CA5    4 N5   CB5  C5   HA5
CONECT      CB5    4 CA5  CGF  CGG  HB5
CONECT      CGF    4 CB5 H511 H512 H513
CONECT      CGG    4 CB5 H521 H522 H523
CONECT      C5     3 CA5  O5   N6
CONECT      O5     1 C5
CONECT      N6     3 C5   CA6  HN6
CONECT      CA6    4 N6   CB6  C6   HA6
CONECT      CB6    4 CA6  CGP  CGQ  HB6
CONECT      CGP    4 CB6 H611 H612 H613
CONECT      CGQ    4 CB6 H621 H622 H623
CONECT      C6     3 CA6  O6   OM6
CONECT      O6     1 C6
CONECT      OM6    2 C6   CM6
CONECT      CM6    4 OM6 HM61 HM62 HM63
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HD31    1 CDV
CONECT     HD32    1 CDW
CONECT     HE31    1 CEV
CONECT     HE32    1 CEW
CONECT      HZ3    1 CZ3
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT     HX41    1 CX4
CONECT     HX42    1 CX4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HN5    1 N5
CONECT      HA5    1 CA5
CONECT      HB5    1 CB5
CONECT     H511    1 CGF
CONECT     H512    1 CGF
CONECT     H513    1 CGF
CONECT     H521    1 CGG
CONECT     H522    1 CGG
CONECT     H523    1 CGG
CONECT      HN6    1 N6
CONECT      HA6    1 CA6
CONECT      HB6    1 CB6
CONECT     H611    1 CGP
CONECT     H612    1 CGP
CONECT     H613    1 CGP
CONECT     H621    1 CGQ
CONECT     H622    1 CGQ
CONECT     H623    1 CGQ
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    GLI             88
HETSYN     GLI SKF 107457
HETNAM     GLI ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME
FORMUL      GLI    C29 H47 N5 O7

RESIDUE   GLJ     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   OE1  HD2  OE2
CONECT      OE1    2 CD   HE1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      OE2    2 CD   HE2
CONECT      HE1    1 OE1
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    GLJ             21
HETNAM     GLJ 5,5-dihydroxy-L-norvaline
FORMUL      GLJ    C5 H11 N1 O4

RESIDUE   GLK     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    OXT  H10
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O      2 C    H1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 O
CONECT      OXT    2 C    HXT
CONECT      H10    1 C
CONECT      HXT    1 OXT
END   
HET    GLK             21
HETNAM     GLK (4S)-4-amino-5,5-dihydroxypentanoic acid
FORMUL      GLK    C5 H11 N1 O4

RESIDUE   GLL     16
CONECT      C1     3 O1   N1   N2
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1   C3   HN2
CONECT      C2     4 N1   C3   N1'  H2
CONECT      C3     4 N2   C2   N2'  H3
CONECT      N1'    3 C2   C1' HN1'
CONECT      N2'    3 C3   C1' HN2'
CONECT      C1'    3 N1'  N2'  O1'
CONECT      O1'    1 C1'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN1'    1 N1'
CONECT     HN2'    1 N2'
END   
HET    GLL             16
HETNAM     GLL GLYCOLURIL
FORMUL      GLL    C4 H6 N4 O2

RESIDUE   GLM     12
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    GLM             12
HETNAM     GLM 1-AMINO-PROPAN-2-ONE
FORMUL      GLM    C3 H7 N1 O1

RESIDUE   GLN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HXT    1 OXT
END   
HET    GLN             20
HETNAM     GLN GLUTAMINE
FORMUL      GLN    C5 H10 N2 O3

RESIDUE   GLO     24
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    GLO             24
HETNAM     GLO D-GLUCOSE IN LINEAR FORM
FORMUL      GLO    C6 H12 O6

RESIDUE   GLP     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      N2     3 C2  HN21 HN22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GLP             30
HETNAM     GLP GLUCOSAMINE 6-PHOSPHATE
FORMUL      GLP    C6 H14 N1 O8 P1

RESIDUE   GLQ     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
END   
HET    GLQ             18
HETNAM     GLQ 4-AMINO-5-OXO-PENTANOIC ACID
FORMUL      GLQ    C5 H9 N1 O3

RESIDUE   GLR     19
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    GLR             19
HETNAM     GLR 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE
FORMUL      GLR    C6 H6 O7 2-

RESIDUE   GLS     29
CONECT      C1     4 C2   O5   N2   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      N2     3 C1   C8   HN2
CONECT      C8     3 N2   O8   N1
CONECT      O8     1 C8
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 C1   N1   O7
CONECT      O7     1 C7
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
END   
HET    GLS             29
HETNAM     GLS BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN
FORMUL      GLS    C8 H12 N2 O7

RESIDUE   GLT     24
CONECT      C1     4 C2   S5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   S5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      S5     2 C1   C5
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GLT             24
HETNAM     GLT 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE
FORMUL      GLT    C6 H12 O5 S1

RESIDUE   GLU     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    GLU             19
HETNAM     GLU GLUTAMIC ACID
FORMUL      GLU    C5 H9 N1 O4

RESIDUE   GLV      7
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   HO3
CONECT      H1     1 C1
CONECT      HO3    1 O3
END   
HET    GLV              7
HETSYN     GLV GLYOXALATE, GLYOXYLATE
HETNAM     GLV GLYOXYLIC ACID
FORMUL      GLV    C2 H2 O3

RESIDUE   GLW     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    GLW             23
HETNAM     GLW 6-DEOXYGLUCOSE
FORMUL      GLW    C6 H12 O5

RESIDUE   GLX     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   XE1  XE2
CONECT      XE1    1 CD
CONECT      XE2    1 CD
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    GLX             18
HETNAM     GLX GLU/GLN AMBIGUOUS
FORMUL      GLX    C5 H8 N1 O2 X2

RESIDUE   GLY     10
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HXT    1 OXT
END   
HET    GLY             10
HETNAM     GLY GLYCINE
FORMUL      GLY    C2 H5 N1 O2

RESIDUE   GLZ      9
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 C
END   
HET    GLZ              9
HETNAM     GLZ AMINO-ACETALDEHYDE
FORMUL      GLZ    C2 H5 N1 O1

RESIDUE   GM0     33
CONECT      P      4 O1   O4   O8   O9
CONECT      C1     4 C2   O5   H1   O10
CONECT      O1     2 P    H13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 P    C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   HO7
CONECT      O8     2 P    H14
CONECT      O9     1 P
CONECT      H1     1 C1
CONECT      O10    2 C1   H15
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
xxCONECT      H13    1 O1
xxCONECT      H14    1 O8
CONECT      H15    1 O10
END   
HET    GM0             33
HETNAM     GM0 4-O-phosphono-L-glycero-alpha-D-manno-heptopyranose
FORMUL      GM0    C7 H15 O10 P1

RESIDUE   GM1     11
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GM1             11
HETSYN     GM1 GLYCINAMID
HETNAM     GM1 AMINOMETHYLAMIDE
FORMUL      GM1    C2 H6 N2 O1

RESIDUE   GM2    137
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CB1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O5     2 C1   C5
CONECT      CB1    4 O1   CB2 HB11 HB12
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      CL6    4 CL5  CL7 HL61 HL62
CONECT      CL5    4 CL6  CL4 HL51 HL52
CONECT      CL7    4 CL6  CL8 HL71 HL72
CONECT      CL4    4 CL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    3 CL2  O    N
CONECT      CB2    4 CB1  N    CR1  HB2
CONECT      O      1 CL1
CONECT      N      3 CL1  CB2  H
CONECT      CR1    4 CB2  OR   CR2  HR1
CONECT      OR     2 CR1  HR
CONECT      CR2    4 CR1  CR3 HR21 HR22
CONECT      CR3    4 CR2  CR4 HR31 HR32
CONECT      CR4    4 CR3  CR5 HR41 HR42
CONECT      CR5    4 CR4  CR6 HR51 HR52
CONECT      CR6    4 CR5  CR7 HR61 HR62
CONECT      CR7    4 CR6  CR8 HR71 HR72
CONECT      CR8    4 CR7  CR9 HR81 HR82
CONECT      CR9    4 CR8  CRA HR91 HR92
CONECT      CRA    4 CR9  CRB  HC' HR11
CONECT      CRB    4 CRA  CRC  H0   H7
CONECT      CRC    4 CRB  CRD  H8   H9
CONECT      CRD    4 CRC  CRE  H10  H11
CONECT      CRE    4 CRD  CRF  H12  H13
CONECT      CRF    4 CRE  CRG  H14  H15
CONECT      CRG    4 CRF  CRH  H16  H17
CONECT      CRH    4 CRG  H18  H19  H20
CONECT      CL8    4 CL7  CL9 HL81 HL82
CONECT      CL9    4 CL8  CLA HL91 HL92
CONECT      CLA    4 CL9  CLB HL11 HL12
CONECT      CLB    4 CLA  CLC  H21  H22
CONECT      CLC    4 CLB  CLD  H23  H24
CONECT      CLD    4 CLC  CLE  H25  H26
CONECT      CLE    4 CLD  CLF  H27  H28
CONECT      CLF    4 CLE  CLG  H29  H30
CONECT      CLG    4 CLF  CLH  H31  H32
CONECT      CLH    4 CLG  CLI  H33  H34
CONECT      CLI    4 CLH  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT      HB2    1 CB2
CONECT      H      1 N
CONECT      HR1    1 CR1
CONECT      HR     1 OR
CONECT     HR21    1 CR2
CONECT     HR22    1 CR2
CONECT     HR31    1 CR3
CONECT     HR32    1 CR3
CONECT     HR41    1 CR4
CONECT     HR42    1 CR4
CONECT     HR51    1 CR5
CONECT     HR52    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT     HR71    1 CR7
CONECT     HR72    1 CR7
CONECT     HR81    1 CR8
CONECT     HR82    1 CR8
CONECT     HR91    1 CR9
CONECT     HR92    1 CR9
CONECT      HC'    1 CRA
CONECT     HR11    1 CRA
CONECT      H0     1 CRB
CONECT      H7     1 CRB
CONECT      H8     1 CRC
CONECT      H9     1 CRC
CONECT      H10    1 CRD
CONECT      H11    1 CRD
CONECT      H12    1 CRE
CONECT      H13    1 CRE
CONECT      H14    1 CRF
CONECT      H15    1 CRF
CONECT      H16    1 CRG
CONECT      H17    1 CRG
CONECT      H18    1 CRH
CONECT      H19    1 CRH
CONECT      H20    1 CRH
CONECT     HL81    1 CL8
CONECT     HL82    1 CL8
CONECT     HL91    1 CL9
CONECT     HL92    1 CL9
CONECT     HL11    1 CLA
CONECT     HL12    1 CLA
CONECT      H21    1 CLB
CONECT      H22    1 CLB
CONECT      H23    1 CLC
CONECT      H24    1 CLC
CONECT      H25    1 CLD
CONECT      H26    1 CLD
CONECT      H27    1 CLE
CONECT      H28    1 CLE
CONECT      H29    1 CLF
CONECT      H30    1 CLF
CONECT      H31    1 CLG
CONECT      H32    1 CLG
CONECT      H33    1 CLH
CONECT      H34    1 CLH
CONECT      H35    1 CLI
CONECT      H36    1 CLI
CONECT      H37    1 CLI
END   
HET    GM2            137
HETNAM     GM2 N-[(1S,2S)-2-HYDROXY-1-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYD
HETNAM   2 GM2 ROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL]OXY}METH
HETNAM   3 GM2 YL)OCTADECYL]OCTADECANAMIDE
FORMUL      GM2    C43 H85 N1 O8

RESIDUE   GM3    158
CONECT      OBB    2 CBA  HBB
CONECT      CBA    4 OBB  CBC  CAY  HBA
CONECT      CBC    4 CBA  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    4 CBI  CBK HBJ1 HBJ2
CONECT      CBK    4 CBJ  CBL HBK1 HBK2
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CB1 HBQ1 HBQ2
CONECT      CB1    4 CBQ  CB2 HB11 HB12
CONECT      CB2    4 CB1 HB21 HB22 HB23
CONECT      CAY    4 CBA  CAX  NAZ  HAY
CONECT      CAX    4 CAY  OAD HAX1 HAX2
CONECT      OAD    2 CAX  CAB
CONECT      CAB    4 OAD  CAO  OAU  HAB
CONECT      CAO    4 CAB  OAP  CAQ  HAO
CONECT      OAP    2 CAO  HAP
CONECT      CAQ    4 CAO  OAR  CAS  HAQ
CONECT      OAR    2 CAQ  HAR
CONECT      CAS    4 CAQ  O1   CAT  HAS
CONECT      O1     2 CAS  H1
CONECT      CAT    4 CAS  CAV  OAU  HAT
CONECT      CAV    4 CAT  OAW HAV1 HAV2
CONECT      OAW    2 CAV  HAW
CONECT      OAU    2 CAB  CAT
CONECT      NAZ    3 CAY  CBR  HAZ
CONECT      CBR    3 NAZ  OBT  CBS
CONECT      OBT    1 CBR
CONECT      CBS    4 CBR  CBU HBS1 HBS2
CONECT      CBU    4 CBS  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA  CCC HCB1 HCB2
CONECT      CCC    4 CCB  CCD HCC1 HCC2
CONECT      CCD    4 CCC  CCE HCD1 HCD2
CONECT      CCE    4 CCD  CCF HCE1 HCE2
CONECT      CCF    4 CCE  CCG HCF1 HCF2
CONECT      CCG    4 CCF  CCH HCG1 HCG2
CONECT      CCH    4 CCG  CCI HCH1 HCH2
CONECT      CCI    4 CCH  CCJ HCI1 HCI2
CONECT      CCJ    4 CCI  CCK HCJ1 HCJ2
CONECT      CCK    4 CCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  CCM HCL1 HCL2
CONECT      CCM    4 CCL  CCN HCM1 HCM2
CONECT      CCN    4 CCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN  CCP HCO1 HCO2
CONECT      CCP    4 CCO HCP1 HCP2 HCP3
CONECT      HBB    1 OBB
CONECT      HBA    1 CBA
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HAY    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAB    1 CAB
CONECT      HAO    1 CAO
CONECT      HAP    1 OAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 OAR
CONECT      HAS    1 CAS
CONECT      H1     1 O1
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAW    1 OAW
CONECT      HAZ    1 NAZ
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCE1    1 CCE
CONECT     HCE2    1 CCE
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCJ1    1 CCJ
CONECT     HCJ2    1 CCJ
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCP1    1 CCP
CONECT     HCP2    1 CCP
CONECT     HCP3    1 CCP
END   
HET    GM3            158
HETNAM     GM3 N-{1-[(HEXOPYRANOSYLOXY)METHYL]-2-HYDROXYNONADECYL}TETR
HETNAM   2 GM3 ACOSANAMIDE
FORMUL      GM3    C50 H99 N1 O8

RESIDUE   GM6     56
CONECT      OAG    2 NAF  HAG
CONECT      NAF    3 OAG  CAD  HAF
CONECT      CAD    3 NAF  OAE  CAC
CONECT      OAE    1 CAD
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAK  CAA  HAB
CONECT      CAK    3 CAB  OAL  NAM
CONECT      OAL    1 CAK
CONECT      NAM    3 CAK  CAN  HAM
CONECT      CAN    4 NAM  CAY  CAO  HAN
CONECT      CAY    3 CAN  OAZ  NBB
CONECT      OAZ    1 CAY
CONECT      NBB    3 CAY  CBA  HBB
CONECT      CBA    4 NBB HBA1 HBA2 HBA3
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    3 CAO  CAT  CAQ
CONECT      CAT    3 CAP  NAU  HAT
CONECT      NAU    3 CAT  CAR  HAU
CONECT      CAR    3 NAU  CAV  CAQ
CONECT      CAV    3 CAR  CAX  HAV
CONECT      CAX    3 CAV  CAW  HAX
CONECT      CAW    3 CAX  CAS  HAW
CONECT      CAS    3 CAW  CAQ  HAS
CONECT      CAQ    3 CAP  CAR  CAS
CONECT      CAA    4 CAB  CAH HAA1 HAA2
CONECT      CAH    4 CAA  CAJ  CAI  HAH
CONECT      CAJ    4 CAH HAJ1 HAJ2 HAJ3
CONECT      CAI    4 CAH HAI1 HAI2 HAI3
CONECT      HAG    1 OAG
CONECT      HAF    1 NAF
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAB    1 CAB
CONECT      HAM    1 NAM
CONECT      HAN    1 CAN
CONECT      HBB    1 NBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAT    1 CAT
CONECT      HAU    1 NAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAS    1 CAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAH    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
END   
HET    GM6             56
HETSYN     GM6 GM6001
HETNAM     GM6 3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYL
HETNAM   2 GM6 AMIDE
FORMUL      GM6    C20 H28 N4 O4

RESIDUE   GM8     32
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CZ   CB   HG
CONECT      CZ     4 CA   CQ   HZ1  HZ2
CONECT      CQ     4 CZ   HQ3  HQ2  HQ1
CONECT      CB     4 CA   CG   CD2  HB
CONECT      CG     4 CB   N    CD1  HA
CONECT      N      3 CG   H2   H3
CONECT      CD1    4 CG   CE1 HD12 HD11
CONECT      CE1    4 CD1  CE2 HE12 HE11
CONECT      CE2    4 CE1  CD2 HE22 HE21
CONECT      CD2    4 CB   CE2 HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      HG     1 CA
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HQ3    1 CQ
CONECT      HQ2    1 CQ
CONECT      HQ1    1 CQ
CONECT      HB     1 CB
CONECT      HA     1 CG
CONECT      H2     1 N
CONECT      H3     1 N
CONECT     HD12    1 CD1
CONECT     HD11    1 CD1
CONECT     HE12    1 CE1
CONECT     HE11    1 CE1
CONECT     HE22    1 CE2
CONECT     HE21    1 CE2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HXT    1 OXT
END   
HET    GM8             32
HETNAM     GM8 (2S)-2-[(1S,2S)-2-aminocyclohexyl]butanoic acid
FORMUL      GM8    C10 H19 N1 O2

RESIDUE   GMA     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      N2     3 C   HN2A  HN1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT     HN2A    1 N2
CONECT      HN1    1 N2
END   
HET    GMA             20
HETNAM     GMA 4-AMIDO-4-CARBAMOYL-BUTYRIC ACID
FORMUL      GMA    C5 H10 N2 O3

RESIDUE   GMB     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      P2     4 O7   OP4  OP5  OP6
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 P2   C7
CONECT      OP1    2 P1  HOP1
CONECT      OP2    2 P1  HOP2
CONECT      OP3    1 P1
CONECT      OP4    2 P2  HOP4
CONECT      OP5    1 P2
CONECT      OP6    2 P2  HOP6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP4    1 OP4
xxCONECT     HOP6    1 OP6
END   
HET    GMB             38
HETNAM     GMB 1,7-di-O-phosphono-L-glycero-beta-D-manno-heptopyranose
FORMUL      GMB    C7 H16 O13 P2

RESIDUE   GMC     39
CONECT      C10    4 N6  H101 H102 H103
CONECT      N6     3 C10  C9   C6
CONECT      C9     4 N6   HC1  HC2  HC3
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC1    1 C9
CONECT      HC2    1 C9
CONECT      HC3    1 C9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
END   
HET    GMC             39
HETSYN     GMC 6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE
HETNAM     GMC (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-Y
HETNAM   2 GMC L]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL
FORMUL      GMC    C12 H18 N6 O3

RESIDUE   GME     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CX     4 OE2  H1X  H2X  H3X
CONECT      OE1    1 CD
CONECT      OE2    2 CD   CX
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1X    1 CX
CONECT      H2X    1 CX
CONECT      H3X    1 CX
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    GME             22
HETSYN     GME (2S)-2-amino-5-methoxy-5-oxopentanoic acid
HETNAM     GME 5-O-methyl-glutamic acid
FORMUL      GME    C6 H11 N1 O4

RESIDUE   GMF     45
CONECT      N1     2 C4   H1
CONECT      O1     2 C30  C1
CONECT      N2     3 C3   C4   H2
CONECT      C3     4 N2   C5   C10  H3
CONECT      N3     3 C4  H31N H32N
CONECT      C4     3 N1   N2   N3
CONECT      N4     2 C7   C8
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N4   C6   H7
CONECT      C8     3 N4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    3 C3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C30    3 O1   C19  C20
CONECT      C16    3 C14  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C1     4 O1  H11C H12C H13C
CONECT      C19    3 C30  C18  H19
CONECT      C20    3 C30  C16  H20
CONECT      H1     1 N1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    GMF             45
HETNAM     GMF 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanid
HETNAM   2 GMF ine
FORMUL      GMF    C20 H20 N4 O1

RESIDUE   GMG     47
CONECT      C4     3 C2   C19  H4
CONECT      C5     3 C8   C16  H5
CONECT      C6     3 C9   C16  H6
CONECT      C7     3 C10  C17  H7
CONECT      C8     3 C5   C18  H8
CONECT      C10    3 C7   C20  H10
CONECT      C13    3 C23  N26  H13
CONECT      C15    4 C16  C25  H15 H15A
CONECT      C17    3 C7   C3   C19
CONECT      C20    3 C10  C21  C11
CONECT      C21    3 C20  C12  C14
CONECT      C22    3 C24  C12  C23
CONECT      C24    3 C22  N26  N27
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C4   C1   H2
CONECT      C3     3 C17  C1   H3
CONECT      C9     3 C6   C18  H9
CONECT      C11    3 C20  C19  H11
CONECT      C12    3 C21  C22  H12
CONECT      C14    3 C21  N27  H14
CONECT      C16    3 C5   C6   C15
CONECT      C18    3 C8   C9   C23
CONECT      C19    3 C4   C17  C11
CONECT      C23    3 C13  C22  C18
CONECT      C25    3 C15  O28  O29
CONECT      N26    3 C13  C24 HN26
CONECT      N27    2 C24  C14
CONECT      O28    2 C25 HO28
CONECT      O29    1 C25
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HO28    1 O28
CONECT     HN26    1 N26
END   
HET    GMG             47
HETNAM     GMG [4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phe
HETNAM   2 GMG nyl]acetic acid
FORMUL      GMG    C25 H18 N2 O2

RESIDUE   GMH     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H71  H72
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    GMH             28
HETNAM     GMH L-GLYCERO-D-MANNO-HEPTOPYRANOSE
FORMUL      GMH    C7 H14 O7

RESIDUE   GMM    200
CONECT      CAH    4 CAI HAH1 HAH2 HAH3
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF  CBH HBG1 HBG2
CONECT      CBH    4 CBG  CBI HBH1 HBH2
CONECT      CBI    4 CBH  CBJ HBI1 HBI2
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    4 CBQ  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT HBS1 HBS2
CONECT      CBT    4 CBS  CBU HBT1 HBT2
CONECT      CBU    4 CBT  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA  CCC HCB1 HCB2
CONECT      CCC    4 CCB  CCD HCC1 HCC2
CONECT      CCD    4 CCC  CCE HCD1 HCD2
CONECT      CCE    4 CCD  OCF  CCG  HCE
CONECT      OCF    2 CCE  HCF
CONECT      CCG    4 CCE  CCH  CCQ  HCG
CONECT      CCH    4 CCG  CCI HCH1 HCH2
CONECT      CCI    4 CCH  CCJ HCI1 HCI2
CONECT      CCJ    4 CCI  CCK HCJ1 HCJ2
CONECT      CCK    4 CCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  CCM HCL1 HCL2
CONECT      CCM    4 CCL  CCN HCM1 HCM2
CONECT      CCN    4 CCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN HCO1 HCO2 HCO3
CONECT      CCQ    3 CCG  OCR  OCS
CONECT      OCR    1 CCQ
CONECT      OCS    2 CCQ  CCT
CONECT      CCT    4 OCS  CCU HCT1 HCT2
CONECT      CCU    4 CCT  OCV  CDC  HCU
CONECT      OCV    2 CCU  CCW
CONECT      CCW    4 OCV  OCX  CCY  HCW
CONECT      OCX    2 CCW  HCX
CONECT      CCY    4 CCW  OCZ  CDA  HCY
CONECT      OCZ    2 CCY  HCZ
CONECT      CDA    4 CCY  ODB  CDC  HDA
CONECT      ODB    2 CDA  HDB
CONECT      CDC    4 CCU  CDA  ODD  HDC
CONECT      ODD    2 CDC  HDD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT      HCE    1 CCE
CONECT      HCF    1 OCF
CONECT      HCG    1 CCG
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCJ1    1 CCJ
CONECT     HCJ2    1 CCJ
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCO3    1 CCO
CONECT     HCT1    1 CCT
CONECT     HCT2    1 CCT
CONECT      HCU    1 CCU
CONECT      HCW    1 CCW
CONECT      HCX    1 OCX
CONECT      HCY    1 CCY
CONECT      HCZ    1 OCZ
CONECT      HDA    1 CDA
CONECT      HDB    1 ODB
CONECT      HDC    1 CDC
CONECT      HDD    1 ODD
END   
HET    GMM            200
HETSYN     GMM 6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIEN
HETSYN   2 GMM OYL]-ALPHA-D-IDOPYRANOSE
HETNAM     GMM GLUCOSE MONOMYCOLATE
FORMUL      GMM    C66 H126 O8

RESIDUE   GMN     96
CONECT      O2     2 C23  C10
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  O3
CONECT      C22    3 C21  C23  O1
CONECT      C23    3 O2   C22  C24
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  H19
CONECT      O1     2 C22  C1
CONECT      O3     2 C21  C25
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   N3   H21  H22
CONECT      C4     4 C5   N3   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C7   N3   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C9   N3   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 O2   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      C13    4 C14  N12 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C16  N12 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C18  N12 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C25    4 O3   C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      C28    4 C29  N27 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C31  N27 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C33  N27 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      N3     4 C2   C4   C6   C8
CONECT      N12    4 C11  C13  C15  C17
CONECT      N27    4 C26  C28  C30  C32
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    GMN             96
HETSYN     GMN GALLAMINE
HETNAM     GMN 2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETH
HETNAM   2 GMN YLETHANAMINIUM]
FORMUL      GMN    C30 H60 N3 O3 3+

RESIDUE   GMP     33
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GMP             33
HETNAM     GMP GUANOSINE
FORMUL      GMP    C10 H13 N5 O5

RESIDUE   GMS     37
CONECT      P      4 OP1  SE   O5'  OP2
CONECT      OP1    1 P
CONECT      SE     2 P    HS
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP2    2 P   HOP2
CONECT      HS     1 SE
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
END   
HET    GMS             37
HETNAM     GMS 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE
FORMUL      GMS    C10 H14 N5 O6 P1 Se1

RESIDUE   GMU     52
CONECT      OP3    2 P    H3P
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  NC' HB'1 HB'2
CONECT      NC'    3 CB'  CD'  HC'
CONECT      CD'    4 NC'  NE'  NF'  HD'
CONECT      NE'    3 CD' HE'1 HE'2
CONECT      NF'    3 CD' HF'1 HF'2
CONECT      OP1    1 P
xxCONECT      H3P    1 OP3
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HC'    1 NC'
CONECT      HD'    1 CD'
CONECT     HE'1    1 NE'
CONECT     HE'2    1 NE'
CONECT     HF'1    1 NF'
CONECT     HF'2    1 NF'
END   
HET    GMU             52
HETNAM     GMU 2'-O-[(2-GUANIDINIUM)ETHYL]-5-METHYLURIDINE 5'-MONOPHOS
HETNAM   2 GMU PHATE
FORMUL      GMU    C13 H24 N5 O9 P1

RESIDUE   GMV     46
CONECT      O1B    2 VB   H1B
CONECT      O2B    2 VB   H2B
CONECT      O3B    2 VB   H3B
CONECT      O4B    2 VB   H4B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 VB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1B    1 O1B
CONECT      H2B    1 O2B
CONECT      H3B    1 O3B
CONECT      H4B    1 O4B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    GMV             46
HETNAM     GMV GUANOSINE-5'-PHOSPHOVANADATE
FORMUL      GMV    C10 H17 N5 O12 P1 V1

RESIDUE   GMY     80
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O23
CONECT      C3     3 C2   C4   N22
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O24
CONECT      C6     3 C1   C5   O25
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   C27  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O28  H10
CONECT      C11    4 C10  C12  O30  H11
CONECT      C12    4 C11  C13  C31  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C32
CONECT      C15    4 C14  C16  O33  H15
CONECT      C16    4 C15  C17  O37  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C39
CONECT      C21    3 C20  N22  O40
CONECT      N22    3 C3   C21  HN2
CONECT      O23    1 C2
CONECT      O24    1 C5
CONECT      O25    2 C6   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      C27    4 C8  H271 H272 H273
CONECT      O28    2 C10  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      O30    2 C11  HO0
CONECT      C31    4 C12 H311 H312 H313
CONECT      C32    4 C14 H321 H322 H323
CONECT      O33    2 C15  C34
CONECT      C34    3 O33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 HN61 HN62
CONECT      O37    2 C16  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      C39    4 C20 H391 H392 H393
CONECT      O40    1 C21
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN2    1 N22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HO0    1 O30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HN61    1 N36
CONECT     HN62    1 N36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    GMY             80
HETNAM     GMY GELDANAMYCIN
FORMUL      GMY    C29 H40 N2 O9

RESIDUE   GMZ     38
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 O5   C4   C6   H8
CONECT      C6     4 C5   O6   C7   H9
CONECT      O6     2 C6   H10
CONECT      C7     4 C6   O7   H11  H12
CONECT      O7     2 C7   P2
CONECT      P2     4 O7   OP4  OP5  OP6
CONECT      OP4    2 P2   H13
CONECT      OP5    2 P2   H14
CONECT      OP6    1 P2
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      OP1    2 P1   H15
CONECT      OP2    1 P1
CONECT      OP3    2 P1   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 C7
CONECT      H12    1 C7
xxCONECT      H13    1 OP4
xxCONECT      H14    1 OP5
xxCONECT      H15    1 OP1
xxCONECT      H16    1 OP3
END   
HET    GMZ             38
HETNAM     GMZ 1,7-di-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      GMZ    C7 H16 O13 P2

RESIDUE   GN1     35
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      OP1    2 P   HOP1
CONECT      P      4 OP1  OP2  OP3  O1'
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      O1'    2 C1'  P
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      C7'    3 C8'  N2'  O7'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      H1'    1 C1'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HN2'    1 N2'
CONECT     HO6'    1 O6'
END   
HET    GN1             35
HETSYN     GN1 N-ACETYL-D-GLUCOSAMINE-1-PHOSPHATE
HETNAM     GN1 2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRA
HETNAM   2 GN1 NOSE
FORMUL      GN1    C8 H16 N1 O9 P1

RESIDUE   GN7     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N7   H1'
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C1'  C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GN7             37
HETNAM     GN7 N7-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GN7    C10 H14 N5 O7 P1

RESIDUE   GN8     37
CONECT      OAA    1 CAU
CONECT      CAU    3 OAA  CAW  NAX
CONECT      CAW    3 CAU  CAF  SAP
CONECT      CAF    3 CAW  CAR  HAF
CONECT      CAR    3 CAF  CAQ  CAK
CONECT      CAQ    3 CAR  OAC  CAT
CONECT      OAC    2 CAQ  HAC
CONECT      CAT    3 CAQ  NAY  CAN
CONECT      NAY    3 CAT  OAD  OAB
CONECT      OAD    1 NAY
CONECT      OAB    1 NAY
CONECT      CAN    3 CAT  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAR  CAJ  HAK
CONECT      SAP    2 CAW  CAV
CONECT      CAV    3 SAP  SAE  NAX
CONECT      SAE    1 CAV
CONECT      NAX    3 CAU  CAV  CAO
CONECT      CAO    4 NAX  CAS HAO1 HAO2
CONECT      CAS    3 CAO  CAL  CAM
CONECT      CAL    3 CAS  CAH  HAL
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAL  CAG  HAH
CONECT      HAC    1 OAC
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
END   
HET    GN8             37
HETNAM     GN8 (Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOT
HETNAM   2 GN8 HIAZOLIDIN-4-ONE
FORMUL      GN8    C17 H12 N2 O4 S2

RESIDUE   GNA     45
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      N4     3 C4   C12  HN4
CONECT      C12    3 N4   N6   N7
CONECT      N6     2 C12  HN6
CONECT      N7     3 C12 HN71 HN72
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HOB1    1 O1B
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    GNA             45
HETNAM     GNA 2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID
FORMUL      GNA    C12 H22 N4 O7

RESIDUE   GNB     57
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C   HOT1
CONECT      OT2    1 C
CONECT      N      3 CA  H11N H12N
CONECT      CA     4 C    N    CB   HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2 HN21
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3  HO31
CONECT      CD2    4 SG2  OZ1  OH1  HD2
CONECT      OZ1    2 CD2 HOZ1
CONECT      CG2    3 CL1  CL2  CH
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   HM1
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  N7
CONECT      OH1    2 CD2  CH
CONECT      CH     4 CG2  OH1  HC1  HC2
CONECT      N7     3 CZ   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT     HOT1    1 OT1
CONECT     H11N    1 N
CONECT     H12N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O32
CONECT      HD2    1 CD2
CONECT     HOZ1    1 OZ1
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM1    1 CM1
CONECT      HM2    1 CM2
CONECT      HC1    1 CH
CONECT      HC2    1 CH
END   
HET    GNB             57
HETNAM     GNB S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE
FORMUL      GNB    C18 H24 N4 O10 S1

RESIDUE   GNC     23
CONECT      C1     4 N    HC1  HC2  HC3
CONECT      NE2    3 CD  HE21 HE22
CONECT      OE1    1 CD
CONECT      O      1 C
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CD     3 NE2  OE1  CG
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CB   C    N    HA
CONECT      N      3 C1   CA   H2
CONECT      OXT    2 C    HXT
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    GNC             23
HETNAM     GNC N~2~-methyl-L-glutamine
FORMUL      GNC    C6 H12 N2 O3

RESIDUE   GND     27
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    GND             27
HETNAM     GND 2-AMINO-5-GUANIDINO-PENTANOIC ACID
FORMUL      GND    C6 H15 N4 O2 1+

RESIDUE   GNE     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P    HO1
CONECT      OP2    1 P
CONECT      OP3    2 P    HO3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C11
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM2  H2
CONECT      CM2    3 N2   C11  HM2
CONECT      N3     2 C2   C4
CONECT      C11    3 N1   CM2  H11
CONECT      C4     3 N9   C5   N3
xxCONECT      HO1    1 OP1
xxCONECT      HO3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT      HM2    1 CM2
CONECT      H11    1 C11
END   
HET    GNE             39
HETNAM     GNE 1,N2-ETHENOGUANINE
FORMUL      GNE    C12 H14 N5 O7 P1

RESIDUE   GNF     64
CONECT      O11    1 C10
CONECT      C10    3 O11  C12  N9
CONECT      C12    4 C10  N20  C13  H12
CONECT      N20    3 C12  C21 HN20
CONECT      C21    3 N20  O29  N22
CONECT      O29    2 C21  C28
CONECT      C28    3 O29  C27  C23
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  N22
CONECT      N22    2 C21  C23
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C19  C15  H14
CONECT      C19    4 C14  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C14  C16 H151 H152
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     4 C8   N    H71  H72
CONECT      N      3 C7   C5   HN
CONECT      C5     3 N    C4   C30
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C2   H31
CONECT      C2     3 C3   C31  O
CONECT      O      2 C2   C
CONECT      C      4 O    H1   H2   H3A
CONECT      H12    1 C12
CONECT     HN20    1 N20
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
END   
HET    GNF             64
HETNAM     GNF N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYP
HETNAM   2 GNF HENYL)AMINO]ETHYL}-L-ALANINAMIDE
FORMUL      GNF    C25 H32 N4 O3

RESIDUE   GNG     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      N2     3 C2  HN21 HN22
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    GNG             32
HETNAM     GNG 2'-DEOXY-GUANOSINE
FORMUL      GNG    C10 H13 N5 O4

RESIDUE   GNH     44
CONECT      N3B    3 PB  HN31 HN32
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN31    1 N3B
CONECT     HN32    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GNH             44
HETNAM     GNH AMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNH    C10 H16 N6 O10 P2

RESIDUE   GNI     55
CONECT      O11    1 C10
CONECT      C10    3 O11  N9   C12
CONECT      N20    2 C21  O13
CONECT      C21    3 N20  C9   C12
CONECT      C28    3 C27  C23 CL26
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25 CL29
CONECT      C25    3 C26  C24  O21
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  H23
CONECT      C13    3 C14  O13  C12
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N9     3 C10  C8   H9
CONECT      C8     4 N9   C7  H8C1 H8C2
CONECT      C7     4 C8   O21 H7C1 H7C2
CONECT      C5     3 C4   C30  H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C9   H3
CONECT      C30    3 C5   C31  C2
CONECT      C31    3 C30  C9   H31
CONECT      O      1 C
CONECT      C      3 O    O3   C2
CONECT      O3     2 C    HA
CONECT      C2     4 C30  C   H2C1 H2C2
CONECT      C9     3 C21  C3   C31
CONECT      O13    2 N20  C13
CONECT      C12    3 C10  C21  C13
CONECT      O21    2 C25  C7
CONECT     CL26    1 C28
CONECT     CL29    1 C26
CONECT      H9     1 N9
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H31    1 C31
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HA     1 O3
END   
HET    GNI             55
HETNAM     GNI (3-{4-[2-(2,4-DICHLORO-PHENOXY)-ETHYLCARBAMOYL]-5-PHENY
HETNAM   2 GNI L-ISOXAZOL-3-YL}-PHENYL)-ACETIC ACID
FORMUL      GNI    C26 H20 Cl2 N2 O5

RESIDUE   GNL     27
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   C7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     2 C2   C7
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 S1   N2   C8
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    GNL             27
HETNAM     GNL (3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-
HETNAM   2 GNL tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
FORMUL      GNL    C8 H13 N1 O4 S1

RESIDUE   GNP     49
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      N3B    3 PG   PB  HNB3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     HNB3    1 N3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GNP             49
HETNAM     GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GNP    C10 H17 N6 O13 P3

RESIDUE   GNQ     70
CONECT      O5     1 S
CONECT      S      4 O5   O4   C17  C16
CONECT      O4     1 S
CONECT      C17    4 S    C18 H171 H172
CONECT      C18    3 C17  C20  C19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C19  H23
CONECT      C19    3 C18  C23  H19
CONECT      C16    4 S    CA  H161 H162
CONECT      CA     4 C16  N    C    HA
CONECT      N      3 CA   C11  HN
CONECT      C11    3 N    O3   N3
CONECT      O3     1 C11
CONECT      N3     3 C11  C15  C12
CONECT      C15    4 N3   C14 H151 H152
CONECT      C14    4 C15  O2  H141 H142
CONECT      O2     2 C14  C13
CONECT      C13    4 O2   C12 H131 H132
CONECT      C12    4 N3   C13 H121 H122
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    C9   HN2
CONECT      C9     4 N2   C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   N1   H81  H82
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   C6   C4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C2   H5
CONECT      C4     3 C7   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C5   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   F1   F2   F3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    GNQ             70
HETNAM     GNQ N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-
HETNAM   2 GNQ {[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOET
HETNAM   3 GNQ HYL]MORPHOLINE-4-CARBOXAMIDE
FORMUL      GNQ    C25 H31 F3 N4 O6 S1

RESIDUE   GNR     26
CONECT      OAM    1 CAH
CONECT      CAH    3 OAM  NAG  CAI
CONECT      NAG    3 CAH  CAD  HAG
CONECT      CAD    3 NAG  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  SAJ
CONECT      SAJ    2 CAE  CAI
CONECT      CAI    4 CAH  SAJ  CAK  HAI
CONECT      CAK    4 CAI  CAL HAK1 HAK2
CONECT      CAL    3 CAK  OAN  NAO
CONECT      OAN    1 CAL
CONECT      NAO    3 CAL  OAP  HAO
CONECT      OAP    2 NAO  HAP
CONECT      HAG    1 NAG
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAO    1 NAO
CONECT      HAP    1 OAP
END   
HET    GNR             26
HETNAM     GNR 2-(3,4-DIHYDRO-3-OXO-2H-BENZO[B][1,4]THIAZIN-2-YL)-N-HY
HETNAM   2 GNR DROXYACETAMIDE
FORMUL      GNR    C10 H10 N2 O3 S1

RESIDUE   GNS     29
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   N    C3   H2
CONECT      N      3 C2   S1   HN
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      O1S    2 S1   H1S
CONECT      O2S    1 S1
CONECT      O3S    1 S1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   H6O
CONECT      O4     2 C4   HO4
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H1S    1 O1S
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H6O    1 O6
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    GNS             29
HETNAM     GNS N-SULFO-ALPHA-D-GLUCOSAMINE
FORMUL      GNS    C6 H13 N1 O8 S1

RESIDUE   GNT     42
CONECT      C1     3 C2   C42  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O18  H3
CONECT      C4     4 C3   C41 H41A  H42
CONECT      C41    4 C4   C42  O5   H41
CONECT      C42    4 C1   C41  C12  C14
CONECT      O5     2 C41  C13
CONECT      C6     3 C7   C13  O17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C15  H8
CONECT      C9     4 N10  C15  H91  H92
CONECT      N10    3 C9   C11  C19
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C42  C11 H121 H122
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C42  C13  C15
CONECT      C15    3 C8   C9   C14
CONECT      C16    4 O17 H161 H162 H163
CONECT      O17    2 C6   C16
CONECT      O18    2 C3   H18
CONECT      C19    4 N10 H191 H192 H193
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C41
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    GNT             42
HETNAM     GNT (-)-GALANTHAMINE
FORMUL      GNT    C17 H21 N1 O3

RESIDUE   GNX     33
CONECT      N      3 S1   C2   HN
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      C2     4 N    C1   C3   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S12
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O12    2 S12 HO12
CONECT      S12    4 O3   O12  O22  O32
CONECT      O1S    1 S1
CONECT      O22    1 S12
CONECT      O2S    1 S1
CONECT      O32    1 S12
CONECT      O3S    2 S1  HO3S
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HO12    1 O12
CONECT     HO3S    1 O3S
END   
HET    GNX             33
HETNAM     GNX 2-deoxy-3-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose
FORMUL      GNX    C6 H13 N1 O11 S2

RESIDUE   GO0     25
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C12
CONECT      C3     3 C2   N4   C8
CONECT      N4     3 C3   C6   HN4
CONECT      C6     3 N4   C7   C22
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10 CL14
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C2   C10  H12
CONECT     CL14    1 C9
CONECT      C15    4 C7   C18  H15 H15A
CONECT      C18    3 C15  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      C22    3 C6   O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO20    1 O20
CONECT     HO24    1 O24
CONECT      HN4    1 N4
END   
HET    GO0             25
HETNAM     GO0 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic a
HETNAM   2 GO0 cid
FORMUL      GO0    C11 H7 Cl2 N1 O4

RESIDUE   GO1     25
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C12
CONECT      C3     3 C2   N4   C8
CONECT      N4     3 C3   C6   HN4
CONECT      C6     3 N4   C7   C22
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12 CL14
CONECT      C12    3 C2   C11  H12
CONECT     CL14    1 C11
CONECT      C15    4 C7   C18  H15 H15A
CONECT      C18    3 C15  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      C22    3 C6   O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22 HO24
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO20    1 O20
CONECT     HO24    1 O24
CONECT      HN4    1 N4
END   
HET    GO1             25
HETNAM     GO1 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic a
HETNAM   2 GO1 cid
FORMUL      GO1    C11 H7 Cl2 N1 O4

RESIDUE   GOA      9
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1   O2   H22  H21
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      O2     2 C2   H2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H12    1 O12
CONECT      H2     1 O2
END   
HET    GOA              9
HETSYN     GOA HYDROXYACETIC ACID; HYDROXYETHANOIC ACID
HETNAM     GOA GLYCOLIC ACID
FORMUL      GOA    C2 H4 O3

RESIDUE   GOB     60
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O34
CONECT      C6     3 C5   C7   S17
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N9
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14 HO16
CONECT      S17    4 C6   O18  O19  N20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      N20    3 S17  C21  C27
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 N20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  N33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      N33    3 C30 HN33 HN3A
CONECT      O34    2 C5   C35
CONECT      C35    4 O34  H35 H35A H35B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO16    1 O16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    GOB             60
HETNAM     GOB 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyp
HETNAM   2 GOB henyl}amino)-4-oxobutanoic acid
FORMUL      GOB    C24 H25 N3 O7 S1

RESIDUE   GOI     77
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAQ
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAF    3 CAH  CAJ  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAE  CBA  HAI
CONECT      CAJ    3 CAF  CBB  HAJ
CONECT      CAK    3 CAG  CBC  HAK
CONECT      CAL    3 CAH  CBD  HAL
CONECT      CAM    3 CAN  CBA  HAM
CONECT      CAN    3 CAM  CBB  HAN
CONECT      CAO    4 CAR  CAX  HAO HAOA
CONECT      CAQ    4 O1   CAS  HAQ HAQA
CONECT      CAR    4 CAO  NBJ  HAR HARA
CONECT      CAS    4 CAQ  NBK  HAS HASA
CONECT      CAT    4 CAV  NBJ  HAT HATA
CONECT      CAU    4 CAW  NBJ  HAU HAUA
CONECT      CAV    4 CAT  NBK  HAV HAVA
CONECT      CAW    4 CAU  NBK  HAW HAWA
CONECT      CAX    4 CAO  NBL  HAX HAXA
CONECT      CBA    3 CAI  CAM  CBC
CONECT      CBB    3 CAJ  CAN  CBD
CONECT      CBC    3 CAK  CBA  NBL
CONECT      CBD    3 CAL  CBB  NBL
CONECT      NBJ    3 CAR  CAT  CAU
CONECT      NBK    3 CAS  CAV  CAW
CONECT      NBL    3 CAX  CBC  CBD
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
END   
HET    GOI             77
HETNAM     GOI 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-
HETNAM   2 GOI yl}ethyl beta-D-glucopyranoside
FORMUL      GOI    C29 H39 N3 O6

RESIDUE   GOL     14
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    GOL             14
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL
HETNAM     GOL GLYCEROL
FORMUL      GOL    C3 H8 O3

RESIDUE   GOM     53
CONECT      N      4 CA   HN2  HN3  H
CONECT      C      4 CA   OP3  HC1  HC2
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    1 CD
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      OP3    2 C    P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      H      1 N
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GOM             53
HETNAM     GOM GLUTAMOL-AMP
FORMUL      GOM    C15 H22 N6 O9 P1 1-

RESIDUE   GOO     24
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      O6     2 C7   C1
CONECT      C1     4 O6   C2   C5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C1   C4   N5   H5
CONECT      N5     3 C5   HN5 HN5A
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    GOO             24
HETNAM     GOO (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-tr
HETNAM   2 GOO iol
FORMUL      GOO    C6 H13 N1 O4

RESIDUE   GOX     25
CONECT      C1     3 N1   C2   N5
CONECT      N1     2 C1   O7
CONECT      C2     4 C1   O2   C3   HC2
CONECT      N5     3 C1   C5   HN5
CONECT      O7     2 N1   HO7
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 N5   C4   C6   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HN5    1 N5
CONECT      HO7    1 O7
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    GOX             25
HETSYN     GOX D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     GOX (2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,
HETNAM   2 GOX 5-TETRAHYDROPYRIDINE-3,4,5-TRIOL
FORMUL      GOX    C6 H12 N2 O5

RESIDUE   GP0     37
CONECT      C1     3 N1   C2   H1
CONECT      F1     1 C2
CONECT      N1     3 C1   C5   C1'
CONECT      C2     3 C1   F1   C3
CONECT      C3     3 C2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O5
CONECT      O5     1 C5
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  C7'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C7'    4 C3'  H7'  O7'  H14
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H7'    1 C7'
CONECT      O7'    2 C7'  H15
CONECT      H14    1 C7'
CONECT      H15    1 O7'
END   
HET    GP0             37
HETNAM     GP0 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]p
HETNAM   2 GP0 yrimidine-2,4(1H,3H)-dione
FORMUL      GP0    C11 H15 F1 N2 O8

RESIDUE   GP1     30
CONECT      C1B    4 C2B  O1B  O6B  H1
CONECT      C2B    4 C1B  C3B  N2B  H2
CONECT      C3B    4 C2B  C4B  O3B  H3
CONECT      C4B    4 C3B  C5B  O4B  H4
CONECT      C5B    4 C4B  C6B  O6B  H5
CONECT      C6B    4 C5B  O5B  H61  H62
CONECT      N2B    3 C2B HN21 HN22
CONECT      O1B    2 C1B  P4B
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O5B    2 C6B  HO5
CONECT      O6B    2 C1B  C5B
CONECT      O7B    2 P4B HOP1
CONECT      P4B    4 O1B  O7B  O8B  O9B
CONECT      O8B    1 P4B
CONECT      O9B    2 P4B HOP2
CONECT      H1     1 C1B
CONECT      H2     1 C2B
CONECT      H3     1 C3B
CONECT      H4     1 C4B
CONECT      H5     1 C5B
CONECT      H61    1 C6B
CONECT      H62    1 C6B
CONECT     HN21    1 N2B
CONECT     HN22    1 N2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
CONECT      HO5    1 O5B
xxCONECT     HOP1    1 O7B
xxCONECT     HOP2    1 O9B
END   
HET    GP1             30
HETNAM     GP1 GLUCOSAMINE 1-PHOSPHATE
FORMUL      GP1    C6 H14 N1 O8 P1

RESIDUE   GP2     45
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2  HN21 HN22
CONECT      N9     3 C4   C8   C1'
CONECT      C8     3 N7   N9   H8
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  C3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O3B  O2B
CONECT      O1B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      O2B    2 PB   H2B
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT      H3B    1 O3B
xxCONECT      H2B    1 O2B
END   
HET    GP2             45
HETNAM     GP2 PHOSPHOMETHYLPHOSPHONIC ACID GUANOSYL ESTER
FORMUL      GP2    C11 H17 N5 O10 P2

RESIDUE   GP3     78
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A H21A H22A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 C5D  PA
CONECT      C5D    4 O5D  C4D H51A H52A
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2A
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O5E
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O5E    2 PG   C5E
CONECT      C5E    4 O5E  C4E H51B H52B
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3B
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2B
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B  H1B
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H21B H22B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
CONECT      H8A    1 C8A
CONECT      H1A    1 N1A
CONECT     H21A    1 N2A
CONECT     H22A    1 N2A
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2A    1 O2D
CONECT      H1D    1 C1D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
CONECT     H51B    1 C5E
CONECT     H52B    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3B    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2B    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT      H1B    1 N1B
CONECT     H21B    1 N2B
CONECT     H22B    1 N2B
END   
HET    GP3             78
HETNAM     GP3 DIGUANOSINE-5'-TRIPHOSPHATE
FORMUL      GP3    C20 H27 N10 O18 P3

RESIDUE   GP4     30
CONECT      C1A    4 C2A  O6A  O1A  H1
CONECT      C2A    4 C1A  C3A  N2A  H2
CONECT      C3A    4 C2A  C4A  O3A  H3
CONECT      C4A    4 C3A  C5A  O4A  H4
CONECT      C5A    4 C4A  C6A  O6A  H5
CONECT      C6A    4 C5A  O5A  H61  H62
CONECT      N2A    3 C2A HN21 HN22
CONECT      O3A    2 C3A  HO3
CONECT      O4A    2 C4A  P4A
CONECT      O5A    2 C6A  HO5
CONECT      O6A    2 C1A  C5A
CONECT      O7A    2 P4A HOP1
CONECT      P4A    4 O4A  O7A  O8A  O9A
CONECT      O8A    1 P4A
CONECT      O9A    2 P4A HOP2
CONECT      O1A    2 C1A  HO1
CONECT      H1     1 C1A
CONECT      H2     1 C2A
CONECT      H3     1 C3A
CONECT      H4     1 C4A
CONECT      H5     1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO3    1 O3A
CONECT      HO5    1 O5A
xxCONECT     HOP1    1 O7A
xxCONECT     HOP2    1 O9A
CONECT      HO1    1 O1A
END   
HET    GP4             30
HETNAM     GP4 GLUCOSAMINE 4-PHOSPHATE
FORMUL      GP4    C6 H14 N1 O8 P1

RESIDUE   GP5     88
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PCC
CONECT      PCC    4 O5'  OAN  OAE  OBG
CONECT      OAN    1 PCC
CONECT      OAE    2 PCC  HAE
CONECT      OBG    2 PCC  PCE
CONECT      PCE    4 OBG  OAP  OAG  OBI
CONECT      OAP    1 PCE
CONECT      OAG    2 PCE  HAG
CONECT      OBI    2 PCE  PCG
CONECT      PCG    4 OBI  OAR  OAI  OBJ
CONECT      OAR    1 PCG
CONECT      OAI    2 PCG  HAI
CONECT      OBJ    2 PCG  PCF
CONECT      PCF    4 OBJ  OAQ  OAH  OBH
CONECT      OAQ    1 PCF
CONECT      OAH    2 PCF  HAH
CONECT      OBH    2 PCF  PCD
CONECT      PCD    4 OBH  OAO  OAF  OBD
CONECT      OAO    1 PCD
CONECT      OAF    2 PCD  HAF
CONECT      OBD    2 PCD  CAV
CONECT      CAV    4 OBD  CBZ HAV1 HAV2
CONECT      CBZ    4 CAV  OBF  CBV  HBZ
CONECT      OBF    2 CBZ  CXB
CONECT      CBV    4 CBZ  OAL  CBW  HBV
CONECT      OAL    2 CBV  HAL
CONECT      CBW    4 CBV  OAM  CXB  HBW
CONECT      OAM    2 CBW  HAM
CONECT      CXB    4 OBF  CBW  NBY  HXB
CONECT      NBY    3 CXB  CAT  CBR
CONECT      CAT    3 NBY  NAX  HAT
CONECT      NAX    2 CAT  CBP
CONECT      CBP    3 NAX  CBR  CBN
CONECT      CBR    3 NBY  CBP  NAZ
CONECT      NAZ    2 CBR  CBL
CONECT      CBL    3 NAZ  NAB  NBB
CONECT      NAB    3 CBL HAB1 HAB2
CONECT      NBB    3 CBL  CBN  HBB
CONECT      CBN    3 CBP  NBB  OAD
CONECT      OAD    1 CBN
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HAE    1 OAE
xxCONECT      HAG    1 OAG
xxCONECT      HAI    1 OAI
xxCONECT      HAH    1 OAH
xxCONECT      HAF    1 OAF
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBZ    1 CBZ
CONECT      HBV    1 CBV
CONECT      HAL    1 OAL
CONECT      HBW    1 CBW
CONECT      HAM    1 OAM
CONECT      HXB    1 CXB
CONECT      HAT    1 CAT
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HBB    1 NBB
END   
HET    GP5             88
HETNAM     GP5 DIGUANOSINE-PENTAPHOSPHATE
FORMUL      GP5    C20 H29 N10 O24 P5

RESIDUE   GP6     33
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C5   C8   HN3
CONECT      C8     3 N3   O1   N4
CONECT      O1     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     3 N4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      CL     1 C12
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    GP6             33
HETNAM     GP6 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
FORMUL      GP6    C14 H13 Cl1 N4 O1

RESIDUE   GP7    114
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O1P    1 P
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O2P    2 P   H351
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  C40  H39
CONECT      O3P    2 P    C1
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  H46 H46A H46B
CONECT      O4P    2 P   C351
CONECT     C351    4 O4P C361  H63  H64
CONECT     C361    4C351  N1   H65  H66
CONECT      N1     3C361  H67  H68
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
xxCONECT     H351    1 O2P
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H63    1C351
CONECT      H64    1C351
CONECT      H65    1C361
CONECT      H66    1C361
CONECT      H67    1 N1
CONECT      H68    1 N1
END   
HET    GP7            114
HETSYN     GP7 1-pentadecanoyl-2-hexadecanoyl-sn-glycero-3-phosphoetha
HETSYN   2 GP7 nolamine
HETNAM     GP7 (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-
HETNAM   2 GP7 [(pentadecanoyloxy)methyl]ethyl (12E)-hexadeca-9,12-die
HETNAM   3 GP7 noate
FORMUL      GP7    C36 H68 N1 O8 P1

RESIDUE   GP8     44
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     2 C1   HN2
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C5   C8   HN3
CONECT      C8     3 N3   O1   N4
CONECT      O1     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     3 N4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O2     2 C12  C15
CONECT      C15    3 O2   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    GP8             44
HETNAM     GP8 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA
FORMUL      GP8    C20 H18 N4 O2

RESIDUE   GP9     17
CONECT      C2     4 C3   O2   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   P1
CONECT      P1     4 O4   O8   O9   O10
CONECT      O8     1 P1
CONECT      O9     1 P1
CONECT      O10    1 P1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HB     1 O3
END   
HET    GP9             17
HETNAM     GP9 (2R)-2,3-dihydroxypropyl phosphate
FORMUL      GP9    C3 H7 O6 P1 2-

RESIDUE   GPA     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CD   HA
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    2 C    HXT
CONECT      OA2    1 C
CONECT      CD     4 CA   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ  HNE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HN11 HN12
CONECT      NH2    2 CZ  HN21
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OA1
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HNE1    1 NE
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT     HN21    1 NH2
END   
HET    GPA             20
HETNAM     GPA 2-AMINO-3-GUANIDINO-PROPIONIC ACID
FORMUL      GPA    C4 H10 N4 O2

RESIDUE   GPB     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA22 HA21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C4A
CONECT      C5     4 C4   H53  H52  H51
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14 H101 H102
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    CB   CT   HA1
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HE2O
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   H1O
CONECT      O2     1 CT
CONECT     HA22    1 NA2
CONECT     HA21    1 NA2
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT     HE2O    1 OE2
CONECT      H1O    1 O1
END   
HET    GPB             54
HETNAM     GPB N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-5-
HETNAM   2 GPB YL)-ETHYL]-BENZOYL]GLUTAMIC ACID
FORMUL      GPB    C21 H23 N5 O5

RESIDUE   GPC     64
CONECT      N1G    3 C2G  C6G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H21G H22G
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  C1D
CONECT      C1D    4 N9G  C2D  O4D  H1D
CONECT      C2D    4 C1D  F2D  C3D  H2D
CONECT      F2D    1 C2D
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  PC
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5D    4 C4D  O5D H51G H52G
CONECT      O5D    2 C5D HO5G
CONECT      PC     4 O3D  O1C  O2C  O5B
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HOC2
CONECT      O5B    2 PC   C5X
CONECT      C5X    4 O5B  C4X H51C H52C
CONECT      C4X    4 C5X  O4B  C3X  H4B
CONECT      O4B    2 C4X  C1X
CONECT      C3X    4 C4X  O3B  C2X  H3B
CONECT      O3B    2 C3X HO3C
CONECT      C2X    4 C3X  O2B  C1X  H2B
CONECT      O2B    2 C2X HO2C
CONECT      C1X    4 O4B  C2X  N1C  H1B
CONECT      N1C    3 C1X  CC2  CC6
CONECT      CC2    3 N1C  O2X  N3C
CONECT      O2X    1 CC2
CONECT      N3C    2 CC2  CC4
CONECT      CC4    3 N3C  N4C  CC5
CONECT      N4C    3 CC4 H41C H42C
CONECT      CC5    3 CC4  CC6  H5C
CONECT      CC6    3 N1C  CC5  H6C
CONECT      H1G    1 N1G
CONECT     H21G    1 N2G
CONECT     H22G    1 N2G
CONECT      H8G    1 C8G
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     H51G    1 C5D
CONECT     H52G    1 C5D
CONECT     HO5G    1 O5D
xxCONECT     HOC2    1 O2C
CONECT     H51C    1 C5X
CONECT     H52C    1 C5X
CONECT      H4B    1 C4X
CONECT      H3B    1 C3X
CONECT     HO3C    1 O3B
CONECT      H2B    1 C2X
CONECT     HO2C    1 O2B
CONECT      H1B    1 C1X
CONECT     H41C    1 N4C
CONECT     H42C    1 N4C
CONECT      H5C    1 CC5
CONECT      H6C    1 CC6
END   
HET    GPC             64
HETNAM     GPC 2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE
FORMUL      GPC    C19 H24 F1 N8 O11 P1

RESIDUE   GPD     63
CONECT      N4A    3 C4G HN4A HN4B
CONECT      C4G    4 N4A  C5G  C3G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  H6G H6GA H6GB
CONECT      O5G    2 C5G  C1G
CONECT      C3G    4 C4G  C2G  H3G H3GA
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C1G    4 O5G  C2G  O1G  H1G
CONECT      O1G    2 C1G  P2
CONECT      P2     4 O1G  O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  HO4P
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2   HN2 HN2A
CONECT     HN4A    1 N4A
CONECT     HN4B    1 N4A
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT      H6G    1 C6G
CONECT     H6GA    1 C6G
CONECT     H6GB    1 C6G
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H1G    1 C1G
xxCONECT     HO4P    1 O4P
xxCONECT     HO1P    1 O1P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    GPD             63
HETNAM     GPD (2R,3S,5S,6R)-5-amino-3-hydroxy-6-methyl-oxan-2-yl
FORMUL      GPD    C16 H26 N6 O13 P2

RESIDUE   GPE     27
CONECT      P      4 O11  O12  O14  O13
CONECT      O11    2 P    C1
CONECT      O12    2 P    C11
CONECT      O14    2 P    HO4
CONECT      O13    1 P
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   HO1
CONECT      O21    2 C2   HO2
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 C11  N   H121 H122
CONECT      N      3 C12  HN1  HN2
xxCONECT      HO4    1 O14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O31
CONECT      HO2    1 O21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    GPE             27
HETNAM     GPE L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMINE
FORMUL      GPE    C5 H14 N1 O6 P1

RESIDUE   GPF     18
CONECT      C1     4 P1   N1   H1   H1A
CONECT      C2     4 C3   N1   H2   H2A
CONECT      C3     3 C2   O4   O5
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     1 C3
CONECT      P1     4 C1   O1   O2   O3
CONECT      O5     2 C3   HO5
CONECT      N1     3 C1   C2   HN1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HN1    1 N1
END   
HET    GPF             18
HETNAM     GPF N-(phosphonomethyl)glycine
FORMUL      GPF    C3 H8 N1 O5 P1

RESIDUE   GPG     68
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A H21A H22A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 C5D HO5A
CONECT      C5D    4 O5D  C4D H51A H52A
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3A
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  P
CONECT      C1D    4 N9A  O4D  C2D  H1D
CONECT      P      4 O2D  O1P  O2P  O5E
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5E    2 P    C5E
CONECT      C5E    4 O5E  C4E H51B H52B
CONECT      C4E    4 C5E  O4E  C3E  H4E
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3E
CONECT      O3E    2 C3E HO3B
CONECT      C2E    4 C3E  O2E  C1E  H2E
CONECT      O2E    2 C2E HO2B
CONECT      C1E    4 O4E  C2E  N9B  H1E
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B  H1B
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H21B H22B
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
CONECT      H8A    1 C8A
CONECT      H1A    1 N1A
CONECT     H21A    1 N2A
CONECT     H22A    1 N2A
CONECT     HO5A    1 O5D
CONECT     H51A    1 C5D
CONECT     H52A    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3A    1 O3D
CONECT      H2D    1 C2D
CONECT      H1D    1 C1D
xxCONECT     HOP2    1 O2P
CONECT     H51B    1 C5E
CONECT     H52B    1 C5E
CONECT      H4E    1 C4E
CONECT      H3E    1 C3E
CONECT     HO3B    1 O3E
CONECT      H2E    1 C2E
CONECT     HO2B    1 O2E
CONECT      H1E    1 C1E
CONECT      H8B    1 C8B
CONECT      H1B    1 N1B
CONECT     H21B    1 N2B
CONECT     H22B    1 N2B
END   
HET    GPG             68
HETNAM     GPG GUANYLYL-2',5'-PHOSPHOGUANOSINE
FORMUL      GPG    C20 H25 N10 O12 P1

RESIDUE   GPH     33
CONECT      C1     4 C2   O5  O101  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P1
CONECT      P1     4 O4   O8   O9   O10
CONECT      O8     1 P1
CONECT      O9     2 P1   H13
CONECT      O10    2 P1   H14
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT     O101    2 C1   H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO7    1 O7
xxCONECT      H13    1 O9
xxCONECT      H14    1 O10
CONECT      H15    1O101
END   
HET    GPH             33
HETNAM     GPH 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      GPH    C7 H15 O10 P1

RESIDUE   GPI     54
CONECT      C2     4 N6   C3   C1   H2
CONECT      N6     3 C2   C5   C7
CONECT      C5     4 N6   C4   H51  H52
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   H41  H42
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C14
CONECT      C14    4 O2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      N19    2 C20  C18
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C16  C22  C18
CONECT      C18    3 N19  C17  H18
CONECT      C7     3 N6   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C12  C13  C10
CONECT      C12    4 C9  H121 H122 H123
CONECT      C13    4 C9  H131 H132 H133
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    GPI             54
HETSYN     GPI GPI-1046
HETNAM     GPI (2S)-[3-PYRIDYL-1-PROPYL]-1-[3,3-DIMETHYL-1,2-DIOXOPENT
HETNAM   2 GPI YL]-2-PYRROLIDINECARBOXYLATE
FORMUL      GPI    C20 H28 N2 O4

RESIDUE   GPJ     19
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     2 C3   HO4
CONECT      O5     1 C3
CONECT      C1     4 P1   N1   H11  H12
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     3 O4   O5   C2
CONECT      N1     4 C1   C2   HN  HN11
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N1
CONECT     HN11    1 N1
END   
HET    GPJ             19
HETNAM     GPJ GLYPHOSATE
FORMUL      GPJ    C3 H9 N1 O5 P1 1+

RESIDUE   GPK     33
CONECT      C1     3 C2   N1'  H1
CONECT      F1     1 C2
CONECT      C2     3 C1   F1   C3
CONECT      C3     3 C2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O5   N1'
CONECT      O5     1 C5
CONECT      C1'    4 N1'  C2'  O5'  H1'
CONECT      N1'    3 C1   C5   C1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    GPK             33
HETNAM     GPK 5-fluoro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)
HETNAM   2 GPK -dione
FORMUL      GPK    C10 H13 F1 N2 O7

RESIDUE   GPL     59
CONECT      P      4 O1P  O2P  O5'  NZ
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 P    CE   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
END   
HET    GPL             59
HETNAM     GPL LYSINE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      GPL    C16 H26 N7 O9 P1

RESIDUE   GPM     31
CONECT      C1     4 C2   C7   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C1   P    H71  H72
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 C7   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    GPM             31
HETSYN     GPM Alpha-1 phosphonomethylene-D-glucopyranose
HETNAM     GPM GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC ACID
FORMUL      GPM    C7 H15 O8 P1

RESIDUE   GPN     38
CONECT      C8'    4 C7'  N9  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N9     3 C8'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GPN             38
HETNAM     GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE
FORMUL      GPN    C11 H16 N7 O4 1+

RESIDUE   GPO     33
CONECT      OXT    2 C1  HOXT
CONECT      C1     4 OXT  C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   HO7
CONECT      P      4 O4   O2A  O3A  O4A
CONECT      O2A    1 P
CONECT      O3A    2 P   HO3A
CONECT      O4A    2 P   HO4A
CONECT     HOXT    1 OXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO7    1 O7
xxCONECT     HO3A    1 O3A
xxCONECT     HO4A    1 O4A
END   
HET    GPO             33
HETNAM     GPO 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      GPO    C7 H15 O10 P1

RESIDUE   GPP     39
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    GPP             39
HETNAM     GPP GERANYL DIPHOSPHATE
FORMUL      GPP    C10 H20 O7 P2

RESIDUE   GPQ     33
CONECT      N1     3 C2   C6   C1'
CONECT      CL1    1 C5
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 CL1  C4   C6
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    GPQ             33
HETNAM     GPQ 5-chloro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)
HETNAM   2 GPQ -dione
FORMUL      GPQ    C10 H13 Cl1 N2 O7

RESIDUE   GPR     62
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CA4
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      CA4    4 SG2  CB4  CA5  HA4
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CH4    3 CB4  CZ4  CH5
CONECT      CH5    3 CH4  CZ5  CB5
CONECT      CZ5    3 CH5  CE5  HZ5
CONECT      CE5    3 CZ5  CD5  HE5
CONECT      CD5    3 CE5  CG5  HD5
CONECT      CG5    3 CD5  CB5  HG5
CONECT      CB5    3 CH5  CG5  CA5
CONECT      CA5    4 CA4  CB5  O5   HA5
CONECT      O5     2 CA5  HO5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      HA4    1 CA4
CONECT      HG4    1 CG4
CONECT      HD4    1 CD4
CONECT      HE4    1 CE4
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HE5    1 CE5
CONECT      HD5    1 CD5
CONECT      HG5    1 CG5
CONECT      HA5    1 CA5
CONECT      HO5    1 O5
END   
HET    GPR             62
HETNAM     GPR (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHEN
HETNAM   2 GPR ANTHRENE
FORMUL      GPR    C24 H27 N3 O7 S1

RESIDUE   GPS     62
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      O5     2 CA5  HO5
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CA4    4 CA5  CB4  SG2  HA4
CONECT      CA5    4 O5   CA4  CB5  HA5
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CB4    3 CA4  CG4  CH4
CONECT      CB5    3 CA5  CG5  CH5
CONECT      CD1    3 N2   OE1  CG1
CONECT      CD4    3 CE4  CG4  HD4
CONECT      CD5    3 CE5  CG5  HD5
CONECT      OE1    1 CD1
CONECT      CE4    3 CD4  CZ4  HE4
CONECT      CE5    3 CD5  CZ5  HE5
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 CA4  CB2
CONECT      CG4    3 CB4  CD4  HG4
CONECT      CG5    3 CB5  CD5  HG5
CONECT      CH4    3 CB4  CH5  CZ4
CONECT      CH5    3 CB5  CH4  CZ5
CONECT      CZ4    3 CE4  CH4  HZ4
CONECT      CZ5    3 CE5  CH5  HZ5
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT     HO12    1 O12
CONECT     HO32    1 O32
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG4    1 CG4
CONECT      HG5    1 CG5
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
END   
HET    GPS             62
HETNAM     GPS L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophe
HETNAM   2 GPS nanthren-9-yl]-L-cysteinylglycine
FORMUL      GPS    C24 H27 N3 O7 S1

RESIDUE   GPT     43
CONECT      C1     4 C2   F21  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C19  H3
CONECT      C4     4 C3   C6   C7   O5
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      F21    1 C1
CONECT      C19    3 C3   O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C7  HN18
CONECT      C7     4 C4   N18  C16  C8
CONECT      C16    3 C7   O17  H16
CONECT      O17    1 C16
CONECT      C8     4 C7   O15  C9   H8
CONECT      O15    2 C8  HO15
CONECT      C9     4 C8   C14  C10  H9
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O5     2 C4   HO5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT     HN18    1 N18
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO5    1 O5
END   
HET    GPT             43
HETNAM     GPT (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy
HETNAM   2 GPT l]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidin
HETNAM   3 GPT e-2-carbaldehyde
FORMUL      GPT    C15 H22 F1 N1 O4

RESIDUE   GPU     33
CONECT      N1     3 C2   C6   C1'
CONECT      BR1    1 C5
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 BR1  C4   C6
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    GPU             33
HETNAM     GPU 5-bromo-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-
HETNAM   2 GPU dione
FORMUL      GPU    C10 H13 Br1 N2 O7

RESIDUE   GPV     33
CONECT      I      1 C5
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 I    C4   C6
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    GPV             33
HETNAM     GPV 1-(beta-D-glucopyranosyl)-5-iodopyrimidine-2,4(1H,3H)-d
HETNAM   2 GPV ione
FORMUL      GPV    C10 H13 I1 N2 O7

RESIDUE   GPW     36
CONECT      F1     1 C7
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      F2     1 C7
CONECT      O2     1 C2
CONECT      F3     1 C7
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 F1   F2   F3   C5
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    GPW             36
HETNAM     GPW 1-(beta-D-glucopyranosyl)-5-(trifluoromethyl)pyrimidine
HETNAM   2 GPW -2,4(1H,3H)-dione
FORMUL      GPW    C11 H13 F3 N2 O7

RESIDUE   GPX     45
CONECT      P1     4 O11  O21  O3'  O2'
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O11    2 P1   HO1
CONECT      O21    1 P1
CONECT      O3'    2 P1   C3'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 P1   C2'
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
xxCONECT      HO1    1 O11
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
END   
HET    GPX             45
HETNAM     GPX GUANOSINE 5'-DIPHOSPHATE 2':3'-CYCLIC MONOPHOSPHATE
FORMUL      GPX    C10 H14 N5 O13 P3

RESIDUE   GQL     41
CONECT      C1     3 C2   C7   C10
CONECT      C2     3 C1   C3   C4
CONECT      C3     3 C2   C27  C21
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      C7     3 C1   N8   N6
CONECT      C9     3 C10  N8   H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    3 C10  C13  O12
CONECT      C13    3 C11  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O18    2 C19  C17
CONECT      C17    3 O18  C20  C16
CONECT      C20    3 C13  C17  H20
CONECT      C16    3 C15  C17  H16
CONECT      O12    2 C11 HO12
CONECT      N8     2 C7   C9
CONECT      N6     2 C5   C7
CONECT      C27    3 C3   C25  H27
CONECT      C25    3 C27  F26  C24
CONECT      F26    1 C25
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  F23  C21
CONECT      F23    1 C22
CONECT      C21    3 C3   C22  H21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     HO12    1 O12
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H21    1 C21
END   
HET    GQL             41
HETNAM     GQL (E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-
HETNAM   2 GQL ylidene](3-methoxyphenyl)methanol
FORMUL      GQL    C21 H14 F2 N2 O2

RESIDUE   GR0     60
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   C11  H9   H9A
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      O1A    1 PA
CONECT      C20    4 C18  H20 H20A H20B
CONECT      O2A    2 PA   H34
CONECT      O3A    2 PA   H35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
xxCONECT      H34    1 O2A
xxCONECT      H35    1 O3A
END   
HET    GR0             60
HETSYN     GR0 (10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1
HETSYN   2 GR0 -yl dihydrogen phosphate
HETNAM     GR0 GERANYLGERANYL MONOPHOSPHATE
FORMUL      GR0    C20 H35 O4 P1

RESIDUE   GR1     69
CONECT      N1     3 C7   C26  C1
CONECT      C7     4 N1   C27  H72  H71
CONECT      O1     1 C26
CONECT      C8     3 C9   C24  C6
CONECT      C9     3 C8   C3   H9
CONECT      C17    4 C18  C16 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    3 C20  N2   N3
CONECT      N2     2 C21  H2N
CONECT      N3     3 C21  H32  H31
CONECT      O2     1 C15
CONECT      O2A    2 C15  H2O
CONECT      O3     2 C13  H3
CONECT      C10    4 C12  C13  C16  H10
CONECT      C11    3 C12  C14  C25
CONECT      C12    3 C10  C11  C22
CONECT      C13    4 O3   C10  C14  H13
CONECT      C14    4 C11  C13 H142 H141
CONECT      C22    3 C12  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C8   C23  C25
CONECT      C25    3 C11  C24  H25
CONECT      C3     3 C9   C4  H3C1
CONECT      C4     3 C3   C5   H4
CONECT      C26    3 N1   O1   C5
CONECT      C5     3 C4   C26  C6
CONECT      C6     3 C8   C5   H6
CONECT      C27    4 C7  H273 H272 H271
CONECT      C1     4 N1   C2   H12  H11
CONECT      C2     4 C1  H23A H22A  H21
CONECT      C16    4 C17  C10  C15  H16
CONECT      C15    3 O2   O2A  C16
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H9     1 C9
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT      H2N    1 N2
CONECT      H32    1 N3
CONECT      H31    1 N3
CONECT      H2O    1 O2A
CONECT      H3     1 O3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H3C1    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT     H23A    1 C2
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT      H16    1 C16
END   
HET    GR1             69
HETSYN     GR1 GR179849
HETNAM     GR1 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDR
HETNAM   2 GR1 OXY-INDAN-1-YL]-HEXANOIC ACID
FORMUL      GR1    C27 H35 N3 O4

RESIDUE   GR3     85
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O36  H3
CONECT      C4     4 C3   C5   C29  C30
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  C28
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O32  H16
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C22    4 C23  C20 H221 H222
CONECT      C23    3 C22  C24  O35
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C14 H281 H282 H283
CONECT      C29    3 C4   O31  O34
CONECT      C30    4 C4  H301 H302 H303
CONECT      O31    1 C29
CONECT      O32    2 C16  HO3
CONECT      O33    1 C21
CONECT      O34    2 C29  HO4
CONECT      O35    1 C23
CONECT      O36    2 C3   C37
CONECT      C37    3 O36  C38  O39
CONECT      C38    4 C37 H381 H382 H383
CONECT      O39    1 C37
CONECT      C20    4 C17  C22  C21  H20
CONECT      C21    3 O33  C20  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO3    1 O32
CONECT      HO4    1 O34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    GR3             85
HETNAM     GR3 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HY
HETNAM   2 GR3 DROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14
HETNAM   3 GR3 ,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4
HETNAM   4 GR3 -CARBOXYLIC ACID
FORMUL      GR3    C32 H46 O7

RESIDUE   GR4    108
CONECT      C1     4 C2   C10  H11 H12A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O36  H3
CONECT      C4     4 C3   C5   C29  C30
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13  O2   H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  C28
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O32  H16
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C22    4 C23  C20 H221 H222
CONECT      C23    3 C22  C24  O35
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C14  O1  H281 H282
CONECT      C29    3 C4   O31  O34
CONECT      C30    4 C4  H301 H302 H303
CONECT      O31    1 C29
CONECT      O32    2 C16  HO3
CONECT      O33    1 C21
CONECT      O34    2 C29  C32
CONECT      O35    1 C23
CONECT      O36    2 C3   C37
CONECT      C37    3 O36  C38  O39
CONECT      C38    4 C37 H381 H382 H383
CONECT      O39    1 C37
CONECT      O1     2 C28  HO1
CONECT      O2     2 C12  HO2
CONECT      O3     2 C32  C36
CONECT      C32    4 O34  O3   C33  H32
CONECT      C33    4 C32  C34  O6   H33
CONECT      C34    4 C33  C35  O5   H34
CONECT      C35    4 C34  C36  O4   H35
CONECT      C36    4 O3   C35  C31  H36
CONECT      O4     2 C35  HO4
CONECT      O5     2 C34  HO5
CONECT      O6     2 C33  HO6
CONECT      C31    4 C36  O7  H311 H312
CONECT      O7     2 C31  HO7
CONECT      C20    4 C17  C22  C21  H20
CONECT      C21    3 O33  C20  H21
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO3    1 O32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HO7    1 O7
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    GR4            108
HETNAM     GR4 R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,1
HETNAM   2 GR4 6-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,
HETNAM   3 GR4 6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENT
HETNAM   4 GR4 A[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER
FORMUL      GR4    C38 H56 O14

RESIDUE   GR6     86
CONECT      C1     3 C2   C6   O38
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O40
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     4 C4   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  C15
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C44  H14 H14A
CONECT      C15    4 N10  C16  H15 H15A
CONECT      C16    4 C15  O17  C18  H16
CONECT      O17    2 C16 HO17
CONECT      C18    4 C16  N19  C31  H18
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24  C30  H23
CONECT      C24    4 C23  O25  H24 H24A
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  O27  C30  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C23  C26  C29  H30
CONECT      C31    4 C18  C37  H31 H31A
CONECT      C32    3 C33  C37  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C32  C36
CONECT      O38    2 C1   C39
CONECT      C39    4 O38  H39 H39A H39B
CONECT      O40    2 C3   C41
CONECT      C41    4 O40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C14  C43  H44
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    GR6             86
HETNAM     GR6 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-
HETNAM   2 GR6 benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6
HETNAM   3 GR6 ,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-
HETNAM   4 GR6 yl]propyl}carbamate
FORMUL      GR6    C32 H42 N2 O9 S1

RESIDUE   GR9     55
CONECT      C1     4 N2   C6  H11C H12C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2  H31C H32C H33C
CONECT      C4     4 N2   C5  H41C H42C
CONECT      C5     4 C4   N6  H51C H52C
CONECT      N6     3 C5   S7   C6
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C17  N21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N31
CONECT      C20    3 C19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  N29  H28
CONECT      N29    2 C28  C30
CONECT      C30    3 C25  N29  H30
CONECT      N31    3 C19 H311 H312
CONECT      C6     4 C1   N6  H61C H62C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H24    1 N24
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    GR9             55
HETNAM     GR9 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-
HETNAM   2 GR9 N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE
FORMUL      GR9    C21 H23 N7 O3 S1

RESIDUE   GRA     98
CONECT      O9A    2 P3X HO9A
CONECT      P3X    4 O9A  O7A  O8A  O3X
CONECT      O7A    2 P3X HO7A
CONECT      O8A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      C3X    4 O3X  C2X  C4X  H3X
CONECT      C2X    4 C3X  O2X  C1X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 C2X  O4X  N9A  H1X
CONECT      N9A    3 C1X  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      N1A    2 C2A  C6A
CONECT      C5X    4 C4X  O5X  H5X H5XA
CONECT      O5X    2 C5X  P1A
CONECT      P1A    4 O5X  O1A  O2A  O3A
CONECT      O1A    2 P1A HO1A
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A HO4A
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  C13
CONECT      C13    4 O6A  C12  H13 H13A
CONECT      C12    4 C13  C15  C16  C14
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C16    4 C12  H16 H16A H16B
CONECT      C14    4 C12  O1   C1   H14
CONECT      O1     2 C14  HO1
CONECT      C1     3 C14  O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H2   H2B
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   H5   H5A
CONECT      C6     4 C5   S1   H6   H6A
CONECT      S1     2 C6   C7
CONECT      C7     3 S1   O4   C8
CONECT      O4     1 C7
CONECT      C8     4 C7   C9   H8   H8B
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  O5   O6
CONECT      O5     1 C11
CONECT      O6     2 C11  HO6
xxCONECT     HO9A    1 O9A
xxCONECT     HO7A    1 O7A
CONECT      H3X    1 C3X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H5X    1 C5X
CONECT     H5XA    1 C5X
xxCONECT     HO1A    1 O1A
xxCONECT     HO4A    1 O4A
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HO6    1 O6
END   
HET    GRA             98
HETNAM     GRA glutaryl-coenzyme A
FORMUL      GRA    C26 H42 N7 O19 P3 S1

RESIDUE   GRB     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      BR     1 C8
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 BR   N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    GRB             38
HETNAM     GRB 8-bromoguanosine 5'-(dihydrogen phosphate)
FORMUL      GRB    C10 H13 Br1 N5 O8 P1

RESIDUE   GRC     49
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      O1A    2 PA   H6
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H7
CONECT      C2'    4 C1'  C3'  H8   H9
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H10
CONECT      O2G    2 PG   H11
CONECT      C3'    4 C2'  O3'  C4'  H12
CONECT      O3'    2 C3'  H13
CONECT      O3A    2 PA   PB
CONECT      C3B    4 PB   PG   CL1  H14
CONECT      CL1    1 C3B
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H15
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H16  H17
CONECT      O5'    2 PA   C5'
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 O1A
CONECT      H7     1 O1G
CONECT      H8     1 C2'
CONECT      H9     1 C2'
xxCONECT      H10    1 O2B
xxCONECT      H11    1 O2G
CONECT      H12    1 C3'
CONECT      H13    1 O3'
CONECT      H14    1 C3B
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
END   
HET    GRC             49
HETNAM     GRC 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)p
HETNAM   2 GRC hosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
FORMUL      GRC    C11 H17 Cl1 N5 O12 P3

RESIDUE   GRD     78
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N7   N9   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAN    3 CAL  CAQ  HAN
CONECT      CAL    3 CAN  CAM  HAL
CONECT      CAU    4 CAT  N1C  HAU HAUA
CONECT      CBM    3 CAQ  CAW  CAP
CONECT      CAQ    3 CAN  CBM  HAQ
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      OAH    1 CBJ
CONECT      OAG    1 CBI
CONECT      CAS    4 CAA  CBS  HAS HASA
CONECT      CAT    4 CAU  CAV  HAT HATA
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   CAV
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6   HN6 HN6A
CONECT      OAI    1 CBK
CONECT      CBK    3 OAI  N1C  CBU
CONECT      N1C    3 CAU  CBK HN1C
CONECT      CAV    4 CAT  N9   HAV HAVA
CONECT      CBU    4 CBK  OAJ  CBS  HBU
CONECT      OAJ    2 CBU HOAJ
CONECT      CBS    4 CAS  CBU  N1E  HBS
CONECT      N1E    3 CBS  CBJ HN1E
CONECT      CBJ    3 OAH  N1E  CBR
CONECT      CBR    4 CBJ  CAY  N1D  HBR
CONECT      CAY    4 CBR  CBP  HAY HAYA
CONECT      CBP    4 CAY  CAB  CAC  HBP
CONECT      CAB    4 CBP  HAB HABA HABB
CONECT      CAC    4 CBP  HAC HACA HACB
CONECT      N1D    3 CBR  CBI HN1D
CONECT      CBI    3 OAG  N1D  OBF
CONECT      OBF    2 CBI  CAW
CONECT      CAW    4 CBM  OBF  HAW HAWA
CONECT      CAP    3 CBM  CAM  HAP
CONECT      CAM    3 CAL  CAP  HAM
CONECT      H8     1 C8
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT     HN1C    1 N1C
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBU    1 CBU
CONECT     HOAJ    1 OAJ
CONECT      HBS    1 CBS
CONECT     HN1E    1 N1E
CONECT      HBR    1 CBR
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HBP    1 CBP
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HN1D    1 N1D
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
END   
HET    GRD             78
HETNAM     GRD benzyl (S)-1-((2S,3S)-1-(3-(6-amino-9H-purin-9-yl)propy
HETNAM   2 GRD lamino)-2-hydroxy-1-oxopentan-3-ylamino)-4-methyl-1-oxo
HETNAM   3 GRD pentan-2-ylcarbamate
FORMUL      GRD    C27 H38 N8 O5

RESIDUE   GRE     17
CONECT      C1A    3 O1A  O2A  C1
CONECT      O1A    1 C1A
CONECT      O2A    2 C1A HO2A
CONECT      C1     3 C1A  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O2     2 C2   HO2
CONECT      O6     2 C6   HO6
CONECT     HO2A    1 O2A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO6    1 O6
END   
HET    GRE             17
HETNAM     GRE 2,6-DIHYDROXYBENZOIC ACID
FORMUL      GRE    C7 H6 O4

RESIDUE   GRF     26
CONECT      C1     4 O6   C2   C5   H1
CONECT      O6     2 C1   HO6
CONECT      C2     4 C1   O8   C3   H2
CONECT      O8     2 C2   HO8
CONECT      C3     4 C2   O4   N19  H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C10  H5
CONECT      C10    4 C5   O12 H101 H102
CONECT      O12    2 C10  P15
CONECT      N19    3 C3  H191 H192
CONECT      P15    4 O12  O16  O17  O18
CONECT      O16    2 P15  H16
CONECT      O17    1 P15
CONECT      O18    2 P15  H18
CONECT      H1     1 C1
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H191    1 N19
CONECT     H192    1 N19
xxCONECT      H16    1 O16
xxCONECT      H18    1 O18
END   
HET    GRF             26
HETNAM     GRF 5-O-PHOSPHONO-BETA-D-RIBOFURANOSYLAMINE
FORMUL      GRF    C5 H12 N1 O7 P1

RESIDUE   GRG     65
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C3  HC51 HC52
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C2     3 C3   C1   HC2
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      O1     2 C1   PA
CONECT      PA     4 O1   O1A  O3A  O2A
CONECT      O1A    2 PA  H1AO
CONECT      O3A    2 PA   PB
CONECT      O2A    1 PA
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
xxCONECT     H1AO    1 O1A
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
END   
HET    GRG             65
HETNAM     GRG GERANYLGERANYL DIPHOSPHATE
FORMUL      GRG    C20 H36 O7 P2

RESIDUE   GRI     31
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      OAB    1 CAN
CONECT      OAC    1 CAJ
CONECT      OAD    2 CAN HOAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAQ  HAF
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAI    3 CAE  CAR  HAI
CONECT      CAJ    3 OAC  CAO  HAJ
CONECT      NAK    2 CAR  CAS
CONECT      NAL    2 CAT  CAU
CONECT      OAM    2 CAA  CAP
CONECT      CAN    3 OAB  OAD  CAQ
CONECT      CAO    3 CAG  CAJ  CAS
CONECT      CAP    3 CAH  OAM  CAU
CONECT      CAQ    3 CAF  CAN  CAT
CONECT      CAR    3 CAI  NAK  CAT
CONECT      CAS    3 NAK  CAO  CAU
CONECT      CAT    3 NAL  CAQ  CAR
CONECT      CAU    3 NAL  CAP  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    GRI             31
HETNAM     GRI 6-formyl-9-methoxyphenazine-1-carboxylic acid
FORMUL      GRI    C15 H10 N2 O4

RESIDUE   GRL     79
CONECT      C11    4 C12  C16  O13  H11
CONECT      C12    4 C11  C15 H121 H122
CONECT      O1     2 C14  C1
CONECT      C14    4 O1   C2  H141 H142
CONECT      C15    4 C12  C2   C1   H15
CONECT      C16    4 C11  C1  H161 H162
CONECT      C2     4 C14  C15  H21 H22A
CONECT      C1     4 O1   C15  C16  H1
CONECT      O13    2 C11  C21
CONECT      C21    3 O13  O21  N21
CONECT      C22    4 C23  N21  C31  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O21    1 C21
CONECT      N21    3 C21  C22 HN21
CONECT      C31    4 C22  C32  O31  H31
CONECT      C32    4 C31  N31 H321 H322
CONECT      C33    4 C34  N31 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      O31    2 C31 HO31
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      N31    3 C32  C33  S31
CONECT      S31    4 O32  O33  N31  C41
CONECT      C41    3 S31  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C3
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C3     4 C44  O2  H31A  H32
CONECT      O2     2 C3   HO2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN21    1 N21
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     HO31    1 O31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    GRL             79
HETNAM     GRL (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3
HETNAM   2 GRL S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFO
HETNAM   3 GRL NAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
FORMUL      GRL    C29 H40 N2 O7 S1

RESIDUE   GRM     59
CONECT      C1     4 C2   C3   N4   H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     3 C1   C23  C27
CONECT      N4     3 C1   C5   C9
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C10  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N4   C8   H9   H9A
CONECT      C10    3 C7   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O20
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C16  C21
CONECT      C21    4 O20  O22  H21 H21A
CONECT      O22    2 C17  C21
CONECT      C23    3 C3   C24  C28
CONECT      C24    3 C23  C25  C31
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C3   C26  H27
CONECT      C28    3 C23  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    GRM             59
HETNAM     GRM N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-y
HETNAM   2 GRM lethyl]piperidine-4-carboxamide
FORMUL      GRM    C26 H28 N2 O3

RESIDUE   GRO     21
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1'  HC2
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C1'    3 C2   C6'  C2'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      C5'    3 C6'  C4' HC5'
CONECT      C4'    3 C5'  C3' HC4'
CONECT      C3'    3 C4'  C2' HC3'
CONECT      C2'    3 C1'  C3' HC2'
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     HC6'    1 C6'
CONECT     HC5'    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HC2'    1 C2'
END   
HET    GRO             21
HETNAM     GRO R-2-PHENYL-PROPRIONIC ACID
FORMUL      GRO    C9 H10 O2

RESIDUE   GRP     86
CONECT      N4A    2 C4G  C17
CONECT      C4G    4 N4A  C5G  C3G  H4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G  H6G H6GA H6GB
CONECT      O5G    2 C5G  C1G
CONECT      C3G    4 C4G  C2G  H3G H3GA
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C1G    4 O5G  C2G  O1G  H1G
CONECT      O1G    2 C1G  P2
CONECT      P2     4 O1G  O3P  O4P  OPP
CONECT      O3P    1 P2
CONECT      O4P    2 P2  HO4P
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5*
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5*    2 P    C5*
CONECT      C5*    4 O5*  C4*  H5* H5*A
CONECT      C4*    4 C5*  O4*  C3*  H4*
CONECT      O4*    2 C4*  C1*
CONECT      C3*    4 C4*  O3*  C2*  H3*
CONECT      O3*    2 C3* HO3*
CONECT      C2*    4 C3*  O2*  C1*  H2*
CONECT      O2*    2 C2* HO2*
CONECT      C1*    4 O4*  C2*  N9   H1*
CONECT      N9     3 C1*  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C6   C2   HN1
CONECT      N2     3 C2   HN2 HN2A
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT      H6G    1 C6G
CONECT     H6GA    1 C6G
CONECT     H6GB    1 C6G
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H1G    1 C1G
xxCONECT     HO4P    1 O4P
xxCONECT     HO1P    1 O1P
CONECT      H5*    1 C5*
CONECT     H5*A    1 C5*
CONECT      H4*    1 C4*
CONECT      H3*    1 C3*
CONECT     HO3*    1 O3*
CONECT      H2*    1 C2*
CONECT     HO2*    1 O2*
CONECT      H1*    1 C1*
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      C17    3 N4A  C18  H25
CONECT      C18    3 C17  C20  C21
CONECT      N71    2 C19  C22
CONECT      C19    3 N71  C20  C23
CONECT      C20    3 C18  C19  O14
CONECT      C21    3 C18  C22  C24
CONECT      C22    3 N71  C21  H26
CONECT      O14    2 C20  H27
CONECT      C23    4 C19  H28  H29  H30
CONECT      C24    4 C21  O15  H33  H34
CONECT      H25    1 C17
CONECT      H26    1 C22
CONECT      H27    1 O14
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      O15    2 C24  P3
CONECT      P3     4 O15  O16  O17  O18
CONECT      O16    2 P3   H32
CONECT      O17    2 P3   H31
xxCONECT      H31    1 O17
xxCONECT      H32    1 O16
CONECT      O18    1 P3
CONECT      H33    1 C24
CONECT      H34    1 C24
END   
HET    GRP             86
HETNAM     GRP 
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9
HETNAM   2 GRP -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S
HETNAM   3 GRP ,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phospho
HETNAM   4 GRP nooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methylte
HETNAM   5 GRP trahydro-2H-pyran-2-yl dihydrogen diphosphate
FORMUL      GRP    C24 H34 N7 O18 P3

RESIDUE   GRR     38
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAM    4 CAA  CAQ  HAM HAMA
CONECT      CAQ    3 CAM  CAJ  CAI
CONECT      CAJ    3 CAQ  CAL  HAJ
CONECT      CAL    3 CAJ  CAS  HAL
CONECT      CAI    3 CAQ  CAK  HAI
CONECT      CAK    3 CAI  CAS  HAK
CONECT      CAS    3 CAL  CAK  OAO
CONECT      OAO    2 CAS  CAT
CONECT      CAT    4 OAO  CAP  CAN  HAT
CONECT      CAP    3 CAT  OAC  OAB
CONECT      OAC    2 CAP HOAC
CONECT      OAB    1 CAP
CONECT      CAN    4 CAT  CAR  HAN HANA
CONECT      CAR    3 CAN  CAG  CAH
CONECT      CAG    3 CAR  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAR  CAF  HAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT     HOAC    1 OAC
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    GRR             38
HETNAM     GRR (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
FORMUL      GRR    C17 H18 O3

RESIDUE    GS     37
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    1 P
CONECT      S2P    2 P   HSP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HSP2    1 S2P
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GS              37
HETNAM     GS  GUANOSINE-5'-THIO-MONOPHOSPHATE
FORMUL      GS     C10 H14 N5 O6 P1 S1

RESIDUE   GS1     24
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   HS1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HS1    1 S1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GS1             24
HETNAM     GS1 1-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS1    C6 H12 O5 S1

RESIDUE   GS2     66
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   O1   C3
CONECT      O1     1 C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   F1   C5
CONECT      F1     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N2
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   N3   C27
CONECT      N3     2 C9   C10
CONECT      C10    3 N3   N4   N7
CONECT      N4     3 C10  C11  HN4
CONECT      C11    3 N4   C12  C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N5   C16
CONECT      N5     3 C13  C14  C20
CONECT      C14    3 N5   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C11  C17  O2
CONECT      O2     2 C18  C19
CONECT      C19    4 O2   H19 H19A H19B
CONECT      C20    3 N5   O3   C21
CONECT      O3     1 C20
CONECT      C21    4 C20  N6   H21 H21A
CONECT      N6     3 C21  C22  C23
CONECT      C22    4 N6   H22 H22A H22B
CONECT      C23    4 N6   H23 H23A H23B
CONECT      N7     2 C10  C24
CONECT      C24    3 N7   N8   C27
CONECT      N8     3 C24  C25  HN8
CONECT      C25    3 N8   C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C9   C24  C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HN8    1 N8
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    GS2             66
HETNAM     GS2 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]
HETNAM   2 GS2 amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-
HETNAM   3 GS2 N-methylbenzamide
FORMUL      GS2    C27 H27 F1 N8 O3

RESIDUE   GS3     69
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N1
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   N2   N6
CONECT      N2     2 C8   C9
CONECT      C9     3 N2   N3   C17
CONECT      N3     3 C9   C10  HN3
CONECT      C10    3 N3   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F1   C15
CONECT      F1     1 C14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C15  O2   N4
CONECT      O2     1 C16
CONECT      N4     3 C16  HN4 HN4A
CONECT      C17    3 C9   C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N5   H19
CONECT      N5     3 C19  C20  HN5
CONECT      C20    3 C17  N5   N6
CONECT      N6     2 C8   C20
CONECT      N7     3 C4   C21  C24
CONECT      C21    4 N7   C22  H21 H21A
CONECT      C22    4 C21  N8   H22 H22A
CONECT      N8     3 C22  C23  C25
CONECT      C23    4 N8   C24  H23 H23A
CONECT      C24    4 N7   C23  H24 H24A
CONECT      C25    4 N8   C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    GS3             69
HETNAM     GS3 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazi
HETNAM   2 GS3 n-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]am
HETNAM   3 GS3 ino}benzamide
FORMUL      GS3    C27 H31 F1 N8 O2

RESIDUE   GS4     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S4   C5   H4
CONECT      S4     2 C4   HS4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HS4    1 S4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GS4             24
HETNAM     GS4 4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      GS4    C6 H12 O5 S1

RESIDUE   GS5     52
CONECT      CL     1 C13
CONECT      C13    3 CL   C14  C10
CONECT      C14    3 C13  C11  H14
CONECT      C11    3 C14  C6   H11
CONECT      C6     3 C11  C5   S3
CONECT      C5     3 C6   C10  C2
CONECT      C10    3 C13  C5   H10
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 C2   S4   S3
CONECT      S4     4 C1   O8   O9   N7
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      N7     3 S4   C12  H7
CONECT      C12    4 N7   C15  C16  H12
CONECT      C15    3 C12  O19  N18
CONECT      O19    1 C15
CONECT      C16    4 C12  C20 H161 H162
CONECT      C20    4 C16  N18 H201 H202
CONECT      N18    3 C15  C20  C21
CONECT      C21    4 N18  C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O25  N24
CONECT      O25    1 C22
CONECT      N24    3 C22  C26  C27
CONECT      C26    4 N24  C28 H261 H262
CONECT      C28    4 C26  O30 H281 H282
CONECT      O30    2 C28  C29
CONECT      C29    4 O30  C27 H291 H292
CONECT      C27    4 N24  C29 H271 H272
CONECT      S3     2 C6   C1
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    GS5             52
HETNAM     GS5 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX
HETNAM   2 GS5 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON
HETNAM   3 GS5 AMIDE
FORMUL      GS5    C19 H22 Cl1 N3 O5 S2

RESIDUE   GS6     52
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C6     3 C5   S1   S2
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S2     2 C3   C6
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    GS6             52
HETNAM     GS6 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OX
HETNAM   2 GS6 OETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFON
HETNAM   3 GS6 AMIDE
FORMUL      GS6    C19 H22 Cl1 N3 O5 S2

RESIDUE   GS7     55
CONECT      C11    3 N2   C19  N3
CONECT      N2     2 C11  C10
CONECT      C19    3 C11  C22  C20
CONECT      C22    3 C19  N5   N6
CONECT      N5     3 C22  C21  HN5
CONECT      C21    3 N5   C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N6     2 C22  C10
CONECT      C10    3 N2   N6   N1
CONECT      N1     3 C10  C9   HN1
CONECT      C9     3 N1   C2   C8
CONECT      C2     3 C9   O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C4   H7
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C5     4 C4   S    H5   H5A
CONECT      S      4 C5   O2   O3   C6
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C6     4 S    H6   H6A  H6B
CONECT      O4     1 C18
CONECT      C18    3 O4   N4   C17
CONECT      N4     3 C18  HN4 HN4A
CONECT      C17    3 C18  C16  C12
CONECT      C16    3 C17  F    C15
CONECT      F      1 C16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  N3
CONECT      N3     3 C11  C12  HN3
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HN3    1 N3
END   
HET    GS7             55
HETNAM     GS7 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]ph
HETNAM   2 GS7 enyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benza
HETNAM   3 GS7 mide
FORMUL      GS7    C22 H21 F1 N6 O4 S1

RESIDUE   GS9     40
CONECT      C1     4 O5   S1   C2   H1
CONECT      O5     2 C1   C5
CONECT      S1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HD
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 O5   C4   C6   H5
CONECT      C80    3 C90  C7   H80
CONECT      O6     2 C6   HC
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C90    3 C80  C14  H90
CONECT      C7     3 S1   C80  C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C90  C9   C13
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H80    1 C80
CONECT      H90    1 C90
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HC     1 O6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HD     1 O3
CONECT      H13    1 C13
END   
HET    GS9             40
HETNAM     GS9 NAPHTHALEN-2-YL 1-THIO-BETA-D-GALACTOPYRANOSIDE
FORMUL      GS9    C16 H18 O5 S1

RESIDUE   GSA     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    GSA             28
HETNAM     GSA O4-SULFONYLGALACTOSE
FORMUL      GSA    C6 H12 O9 S1

RESIDUE   GSB     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    GSB             50
HETNAM     GSB S-BENZYL-GLUTATHIONE
FORMUL      GSB    C17 H23 N3 O6 S1

RESIDUE   GSC     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    S    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      2 CA   C1
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HXT    1 OXT
END   
HET    GSC             17
HETNAM     GSC 2-ETHYLTHIO GLYCINE
FORMUL      GSC    C4 H9 N1 O2 S1

RESIDUE   GSD     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    GSD             24
HETNAM     GSD 4-THIO-D-GLUCOSE
FORMUL      GSD    C6 H12 O5 S1

RESIDUE   GSE     30
CONECT      C1     4 O11  C2   H11 H12A
CONECT      O11    2 C1   P
CONECT      O12    2 P    C11
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   HO1
CONECT      P      4 O11  O12  O14  O13
CONECT      O14    2 P    HO4
CONECT      O13    1 P
CONECT      O21    2 C2   HO2
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 C11  N    C13  H12
CONECT      N      3 C12  HN1  HN2
CONECT      C13    3 C12  O16  O15
CONECT      O16    2 C13  HO6
CONECT      O15    1 C13
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO1    1 O31
xxCONECT      HO4    1 O14
CONECT      HO2    1 O21
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO6    1 O16
END   
HET    GSE             30
HETNAM     GSE L-ALPHA-GLYCEROPHOSPHORYLSERINE
FORMUL      GSE    C6 H14 N1 O8 P1

RESIDUE   GSF     39
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      C1     3 O11  O12  CA1
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    3 CB2  O1S  O2S
CONECT      O1S    1 SG2
CONECT      O2S    2 SG2  H2S
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H11    1 O11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H2S    1 O2S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
END   
HET    GSF             39
HETSYN     GSF GLUTATHIONE SULFINATE
HETNAM     GSF L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE
FORMUL      GSF    C10 H17 N3 O8 S1

RESIDUE   GSG     55
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O1   O2
CONECT      O1     1 C7
CONECT      C8     4 C2   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O2     2 C7   C10
CONECT      C10    3 O2   C11  C18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N2   C17
CONECT      N2     3 C13  C14  C15
CONECT      C14    4 N2  H141 H142 H143
CONECT      C15    4 N2   C16  N3   H15
CONECT      C16    4 C15  C17  C19  C20
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C10  C17  H18
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    4 C20  N3  H211 H212
CONECT      N3     4 C15  C21  O3   C22
CONECT      O3     1 N3
CONECT      C22    4 N3  H221 H222 H223
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    GSG             55
HETSYN     GSG GANSTIGMINE; (-)-(3AS,8AS,1S)-1,2,3,3A,8A-HEXAHYDRO-1,3
HETSYN   2 GSG A,8-TRIMETHYLPYRROLO[2,3-B]INDOL-5-OL-2'-ETHYLPHENYLCAR
HETSYN   3 GSG BAMATE N-OXIDE HYDROCHLORIDE
HETNAM     GSG 1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYR
HETNAM   2 GSG ROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE
FORMUL      GSG    C22 H27 N3 O3

RESIDUE   GSH     37
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB12 HB13
CONECT      CG1    4 CB1  CD1 HG12 HG13
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB22 HB23
CONECT      SG2    2 CB2  HSG
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HSG    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
END   
HET    GSH             37
HETNAM     GSH GLUTATHIONE
FORMUL      GSH    C10 H17 N3 O6 S1

RESIDUE   GSI     59
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      S2     2 C1   C4
CONECT      C4     3 C3   S2   C5
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   S1  H6C1 H6C2
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C50  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C50    3 C12  O3   N2
CONECT      O3     1 C50
CONECT      N2     3 C14  C50  C15
CONECT      C15    3 N2   C21  C22
CONECT      C21    3 C15  C24  H21
CONECT      C24    3 C21  C27  H24
CONECT      C27    3 C24  C26  N4
CONECT      C26    3 C27  C22  H26
CONECT      C22    3 C15  C26  F1
CONECT      F1     1 C22
CONECT      N4     3 C27  C9   C8
CONECT      C9     3 N4   C7   H9
CONECT      C7     3 C9   N3   H7
CONECT      N3     2 C7   C8
CONECT      C8     3 N4   N3   C10
CONECT      C10    4 C8   N5  H101 H102
CONECT      N5     3 C10  C11  C16
CONECT      C11    4 N5  H111 H112 H113
CONECT      C16    4 N5  H161 H162 H163
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    GSI             59
HETNAM     GSI 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-(4-{2-[(dimethylami
HETNAM   2 GSI no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-oxopyrro
HETNAM   3 GSI lidin-3-yl]ethanesulfonamide
FORMUL      GSI    C22 H25 Cl1 F1 N5 O3 S2

RESIDUE   GSJ     67
CONECT      C23    4 S2  H231 H232 H233
CONECT      S2     4 C23  O5   O6   N4
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      N4     3 S2   C22  H4
CONECT      C22    4 N4   C11 H221 H222
CONECT      C11    4 C22  N3  H111 H112
CONECT      N3     3 C11  C19  C18
CONECT      C19    4 N3   C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C18    3 N3   O4   C16
CONECT      O4     1 C18
CONECT      C16    4 C18  C17  N2   H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      N2     3 C16  C15  C14
CONECT      C15    3 N2   O3   C12
CONECT      O3     1 C15
CONECT      C12    4 C15  C13  N1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      N1     3 C12  S1   H1
CONECT      S1     4 N1   O2   O1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C6     3 S1   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C4
CONECT      C10    3 C9   C1   H10
CONECT      C4     3 C9   C5   C3
CONECT      C5     3 C6   C4   H5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C10  C2   CL1
CONECT      CL1    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H4     1 N4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    GSJ             67
HETNAM     GSJ 1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SU
HETNAM   2 GSJ LFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(MET
HETNAM   3 GSJ HYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-
FORMUL      GSJ    C23 H31 Cl1 N4 O6 S2

RESIDUE   GSK     55
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 C4   C10  C8
CONECT      C10    3 C1   C9   H10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   S1
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    GSK             55
HETNAM     GSK 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-O
HETNAM   2 GSK XO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMID
HETNAM   3 GSK E
FORMUL      GSK    C21 H24 Cl1 N3 O5 S1

RESIDUE   GSL    121
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2  H31A H32A
CONECT      C2     4 C3   O    C1   H2
CONECT      O      2 C2   HO
CONECT      C1     4 C2   C    N    H1
CONECT      C      4 C1   O1   H1A  H2A
CONECT      O1     2 C    C29
CONECT      C29    4 O1   O3   C30  H29
CONECT      O3     2 C29  C28
CONECT      C28    4 O3   C34  C33  H28
CONECT      C34    3 C28  O7   O6
CONECT      O7     2 C34  HO7
CONECT      O6     1 C34
CONECT      C33    4 C28  O5   C32  H33
CONECT      O5     2 C33  HO5
CONECT      C32    4 C33  O4   C30  H32
CONECT      O4     2 C32  HO4
CONECT      C30    4 C29  C32  O31  H30
CONECT      O31    2 C30  H31
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C38 H271 H272
CONECT      C38    4 C27  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36 H351 H352 H353
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H2     1 C2
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      HO7    1 O7
CONECT      H33    1 C33
CONECT      HO5    1 O5
CONECT      H32    1 C32
CONECT      HO4    1 O4
CONECT      H30    1 C30
CONECT      H31    1 O31
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    GSL            121
HETSYN     GSL (2S,3R)-N-MYRISTOYL-1-O-(ALPHA-D-GALACTURONOSYL)-2-N-OC
HETSYN   2 GSL TADECANE-3-OL
HETNAM     GSL (2S,3R)-3-HYDROXY-2-(TETRADECANOYLAMINO)OCTADECYL ALPHA
HETNAM   2 GSL -D-GALACTOPYRANOSIDURONIC ACID
FORMUL      GSL    C38 H73 N1 O9

RESIDUE   GSM     40
CONECT      O32    2 C3   H32
CONECT      C3     3 O32  O31  CA3
CONECT      O31    1 C3
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      N3     3 CA3  C2   HN3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 C2   CB2  N2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C4
CONECT      C4     4 SG2  H41  H42  H43
CONECT      N2     3 CA2  CD1  HN2
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N1   C1   HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      H32    1 O32
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN3    1 N3
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN2    1 N2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 O11
END   
HET    GSM             40
HETSYN     GSM S-METHYL-GLUTATHIONE
HETNAM     GSM L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE
FORMUL      GSM    C11 H19 N3 O6 S1

RESIDUE   GSN     36
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CAG  HB1  HB2
CONECT      CAG    4 CB   CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  CAL  CAO  HAK
CONECT      CAL    4 CAK  SAM HAL1 HAL2
CONECT      SAM    2 CAL  NAN
CONECT      NAN    2 SAM  OAV
CONECT      OAV    1 NAN
CONECT      CAO    3 CAK  OAP  NAQ
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  CAR  HAQ
CONECT      CAR    4 NAQ  CAS HAR1 HAR2
CONECT      CAS    3 CAR  OAU  OAT
CONECT      OAU    1 CAS
CONECT      OAT    1 CAS
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAQ    1 NAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
END   
HET    GSN             36
HETSYN     GSN S-NITROSOGLUTATHIONE, S-NITROSO GAMMA-GLUTAMYLCYSTEINYL
HETSYN   2 GSN GLYCINE
HETNAM     GSN 2-AMINO-5-[1-(CARBOXYLATOMETHYLCARBAMOYL)-2-NITROSOSULF
HETNAM   2 GSN ANYL-ETHYL]AMINO-5-OXO-PENTANOATE
FORMUL      GSN    C10 H14 N4 O7 S1 2-

RESIDUE   GSO     54
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    2 C    HT1
CONECT      OT2    1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CB2    4 SG2  CA2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE   N2
CONECT      OE     1 CD
CONECT      N2     3 CD   CA2  H2
CONECT      CA2    4 CB2  N2   C2   HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      OF2    2 C22  HF2
CONECT      CD2    4 SG2  C22 HD21 HD22
CONECT      CG2    3 CL1  CL2  HG2
CONECT      CL1    3 CG2  CM1  HL1
CONECT      CL2    3 CG2  CM2  HL2
CONECT      CM1    3 CL1  CZ   C22
CONECT      CM2    3 CL2  CZ   HM2
CONECT      CZ     3 CM1  CM2  HZ
CONECT      C22    4 OF2  CD2  CM1  H22
CONECT      HT1    1 OT1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H32    1 O32
CONECT      HF2    1 OF2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HG2    1 CG2
CONECT      HL1    1 CL1
CONECT      HL2    1 CL2
CONECT      HM2    1 CM2
CONECT      HZ     1 CZ
CONECT      H22    1 C22
END   
HET    GSO             54
HETNAM     GSO L-GAMMA-GLUTAMYL-S-[(2S)-2-HYDROXY-2-PHENYLETHYL]-L-CYS
HETNAM   2 GSO TEINYLGLYCINE
FORMUL      GSO    C18 H25 N3 O7 S1

RESIDUE   GSP     48
CONECT      PG     4 O3B  S1G  O2G  O3G
CONECT      O3B    2 PG   PB
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GSP             48
HETNAM     GSP 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
FORMUL      GSP    C10 H16 N5 O13 P3 S1

RESIDUE   GSQ     53
CONECT      CL     1 C13
CONECT      C13    3 CL   C14  C10
CONECT      C14    3 C13  C11  H14
CONECT      C11    3 C14  C6   H11
CONECT      C6     3 C11  N1   C5
CONECT      N1     3 C6   C1   H1
CONECT      C5     3 C6   C10  C2
CONECT      C10    3 C13  C5   H10
CONECT      C2     3 C5   C1   H2
CONECT      C1     3 N1   C2   S4
CONECT      S4     4 C1   O8   O9   N7
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      N7     3 S4   C12  H7
CONECT      C12    4 N7   C15  C16  H12
CONECT      C15    3 C12  O19  N18
CONECT      O19    1 C15
CONECT      C16    4 C12  C20 H161 H162
CONECT      C20    4 C16  N18 H201 H202
CONECT      N18    3 C15  C20  C21
CONECT      C21    4 N18  C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O25  N24
CONECT      O25    1 C22
CONECT      N24    3 C22  C26  C27
CONECT      C26    4 N24  C28 H261 H262
CONECT      C28    4 C26  O30 H281 H282
CONECT      O30    2 C28  C29
CONECT      C29    4 O30  C27 H291 H292
CONECT      C27    4 N24  C29 H271 H272
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    GSQ             53
HETNAM     GSQ 5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-
HETNAM   2 GSQ CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULF
HETNAM   3 GSQ ONAMIDE
FORMUL      GSQ    C19 H23 Cl1 N4 O5 S1

RESIDUE   GSR     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N2   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    GSR             54
HETNAM     GSR 2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSR    C18 H22 N5 O8 P1

RESIDUE   GSS     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CA   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N2   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    GSS             54
HETNAM     GSS 2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
FORMUL      GSS    C18 H22 N5 O8 P1

RESIDUE   GST     39
CONECT      PA     4 O1A  O2A  O3A  O1B
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   H3A
CONECT      O1B    2 PA   PB
CONECT      PB     4 O1B  O2B  O3B  S1
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      S1     2 PB   C1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C10  C4
CONECT      C10    4 C3  H101 H102 H103
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C9   C8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   H81  H82  H83
xxCONECT      H1A    1 O1A
xxCONECT      H3A    1 O3A
xxCONECT      H3B    1 O3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    GST             39
HETSYN     GST S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODI
HETSYN   2 GST PHOSPHATE
HETNAM     GST GERANYL S-THIOLODIPHOSPHATE
FORMUL      GST    C10 H20 O6 P2 S1

RESIDUE   GSU     53
CONECT      C2     3 N3   N1   HC2
CONECT      S      4 N10  O1S  O2S  O5'
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    N10
CONECT      O      1 C
CONECT      N10    3 S    C    H10
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HC2    1 C2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 OE1
CONECT      H10    1 N10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    GSU             53
HETNAM     GSU O5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
FORMUL      GSU    C15 H21 N7 O9 S1

RESIDUE   GSV     57
CONECT      C35    4 S32 H351 H352 H353
CONECT      S32    4 C35  O37  O36  C29
CONECT      O37    1 S32
CONECT      O36    1 S32
CONECT      C29    3 S32  C31  C28
CONECT      C31    3 C29  C34  H31
CONECT      C34    3 C31  C33  H34
CONECT      C33    3 C34  C30  H33
CONECT      C30    3 C33  C28  H30
CONECT      C28    3 C29  C30  C27
CONECT      C27    3 C28  C26  C24
CONECT      C26    3 C27  C22  H26
CONECT      C22    3 C26  F    C15
CONECT      F      1 C22
CONECT      C24    3 C27  C21  H24
CONECT      C21    3 C24  C15  H21
CONECT      C15    3 C22  C21  N2
CONECT      N2     3 C15  C50  C14
CONECT      C50    3 N2   O3   C12
CONECT      O3     1 C50
CONECT      C14    4 N2   C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C50  C13  N1   H12
CONECT      N1     3 C12  S1   H1
CONECT      S1     4 N1   O2   O1   C6
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     3 C5   S2   C3
CONECT      S2     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S2   C2   CL
CONECT      CL     1 C1
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    GSV             57
HETNAM     GSV 2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[3-fluoro-2'-(methy
HETNAM   2 GSV lsulfonyl)biphenyl-4-yl]-2-oxopyrrolidin-3-yl}ethanesul
HETNAM   3 GSV fonamide
FORMUL      GSV    C23 H22 Cl1 F1 N2 O5 S3

RESIDUE   GSW     37
CONECT      O12    1 C1
CONECT      C1     3 O12  O11  CA1
CONECT      O11    2 C1   H11
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 H1N1 H1N2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  H2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HS1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  H3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      H11    1 O11
CONECT      HA1    1 CA1
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H3     1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
CONECT      HS1    1 SG2
END   
HET    GSW             37
HETNAM     GSW D-GAMMA-GLUTAMYL-L-CYSTEINYLGLYCINE
FORMUL      GSW    C10 H17 N3 O6 S1

RESIDUE   GSX     53
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   S6
CONECT      C9     3 C4   C8   S3
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   S1   S3
CONECT      S1     4 C6   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1   C12  H1
CONECT      C12    4 N1   C13  C15  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N2  H141 H142
CONECT      C15    3 C12  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C14  C15  C16
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  O4   N3
CONECT      O4     1 C18
CONECT      N3     3 C18  C19  C23
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  O5  H201 H202
CONECT      O5     2 C20  C22
CONECT      C22    4 O5   C23 H221 H222
CONECT      C23    4 N3   C22 H231 H232
CONECT      S3     2 C9   C6
CONECT      S6     2 C1   C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    GSX             53
HETNAM     GSX 5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-O
HETNAM   2 GSX XOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFO
HETNAM   3 GSX NAMIDE
FORMUL      GSX    C19 H22 Cl1 N3 O5 S3

RESIDUE   GSY     24
CONECT      O15    2 C14  H15
CONECT      C14    4 O15  C13 H141 H142
CONECT      C13    4 C14  N7  H131 H132
CONECT      N7     3 C13  C5   C8
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O11  N1
CONECT      O11    1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     2 C4   C8
CONECT      C8     3 N7   N9   S10
CONECT      S10    2 C8   H10
CONECT      H15    1 O15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 N1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H10    1 S10
END   
HET    GSY             24
HETNAM     GSY 7-(2-HYDROXYETHYL)-8-MERCAPTOGUANINE
FORMUL      GSY    C7 H9 N5 O2 S1

RESIDUE   GSZ     55
CONECT      CAZ    4 CAN HAZ1 HAZ2 HAZ3
CONECT      CAN    4 CAZ  CBA  CAL  HAN
CONECT      CBA    4 CAN HBA1 HBA2 HBA3
CONECT      CAL    3 CAN  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAC  HAK
CONECT      CAC    4 NAK  CAB  CAD  HAC
CONECT      CAB    4 CAC  OAG  CAA  HAB
CONECT      OAG    2 CAB  HAG
CONECT      CAA    4 CAB  OAH  CAF  HAA
CONECT      OAH    2 CAA  HAH
CONECT      CAF    4 CAA  CAI  NAE  HAF
CONECT      CAI    4 CAF  OAJ HAI1 HAI2
CONECT      OAJ    2 CAI  HAJ
CONECT      NAE    3 CAF  CAQ  CAD
CONECT      CAQ    3 NAE  CAP  HAQ
CONECT      CAD    3 CAC  NAE  NAO
CONECT      NAO    3 CAD  CAP  HAO
CONECT      CAP    3 CAQ  NAO  CAR
CONECT      CAR    4 CAP  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  HAY
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAN    1 CAN
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAK    1 NAK
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAA    1 CAA
CONECT      HAH    1 OAH
CONECT      HAF    1 CAF
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAJ    1 OAJ
CONECT      HAQ    1 CAQ
CONECT      HAO    1 NAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 CAU
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    GSZ             55
HETNAM     GSZ N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P
HETNAM   2 GSZ HENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN
HETNAM   3 GSZ -8-YL]-2-METHYLPROPANAMIDE
FORMUL      GSZ    C20 H28 N3 O4 1+

RESIDUE   GT0     26
CONECT      C8     3 N1   C2   H1
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C4   C9
CONECT      C4     3 C7   C6   O1
CONECT      C6     3 C4   C2   C1
CONECT      C2     3 C8   C6   C5
CONECT      C1     4 C6   O3   H2   H3
CONECT      O3     2 C1   C3
CONECT      C3     4 O3   H4   H5   H6
CONECT      C5     4 C2   O2   H7   H8
CONECT      O2     2 C5   H9
CONECT      C9     4 C7   H10  H11  H12
CONECT      O1     2 C4   H13
CONECT      H1     1 C8
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 O2
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 O1
END   
HET    GT0             26
HETSYN     GT0 ginkgotoxin
HETNAM     GT0 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-o
HETNAM   2 GT0 l
FORMUL      GT0    C9 H13 N1 O3

RESIDUE   GT1     31
CONECT      O1     2 C4   H1
CONECT      C4     3 O1   C6   C7
CONECT      C6     3 C4   C1   C2
CONECT      C1     4 C6   O3   H2   H3
CONECT      O3     2 C1   C3
CONECT      C3     4 O3   H4   H5   H6
CONECT      C2     3 C6   C5   C8
CONECT      C5     4 C2   O2   H7   H8
CONECT      O2     2 C5   P1
CONECT      C8     3 C2   N1   H9
CONECT      N1     2 C8   C7
CONECT      C7     3 C4   N1   C9
CONECT      C9     4 C7   H10  H11  H12
CONECT      P1     4 O2   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   H13
CONECT      O6     2 P1   H14
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
xxCONECT      H13    1 O5
xxCONECT      H14    1 O6
END   
HET    GT1             31
HETSYN     GT1 ginkgotoxin, phosphorylated
HETNAM     GT1 [5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methy
HETNAM   2 GT1 l dihydrogen phosphate
FORMUL      GT1    C9 H14 N1 O6 P1

RESIDUE   GT9     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    GT9             41
HETNAM     GT9 S-NONYL-CYSTEINE
FORMUL      GT9    C12 H25 N1 O2 S1

RESIDUE   GTA     81
CONECT      N2     3 C2  HN21 HN22
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C7   C8
CONECT      C7     4 N7   H71  H72  H73
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   C1A
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      N1     3 C6   C2   HN1
CONECT      O3A    2 C3A HO3A
CONECT      C1A    4 N9   C2A  O4A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 O3A  C2A  C4A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  O15 H5A1 H5A2
CONECT      O4A    2 C1A  C4A
CONECT      O2A    2 C2A HO2A
CONECT      P1     4 O11  O12  O13  O15
CONECT      O11    1 P1
CONECT      O12    2 P1  H122
CONECT      O13    2 P1   P2
CONECT      O15    2 C5A  P1
CONECT      P2     4 O13  O22  O21  O23
CONECT      O22    2 P2  H222
CONECT      O21    1 P2
CONECT      O23    2 P2   P3
CONECT      P3     4 O23  O32  O31  O33
CONECT      O32    2 P3  H322
CONECT      O31    1 P3
CONECT      O33    2 P3   C5B
CONECT      C5B    4 O33  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C1B    4 O4B  C2B  N9C  H1B
CONECT      N9C    3 C1B  C8C  C4C
CONECT      C8C    3 N9C  N7C  H8C
CONECT      N7C    2 C8C  C5C
CONECT      C5C    3 N7C  C6C  C4C
CONECT      C6C    3 C5C  N6C  N1C
CONECT      N6C    3 C6C HN61 HN62
CONECT      N1C    2 C6C  C2C
CONECT      C2C    3 N1C  N3C  H2C
CONECT      N3C    2 C2C  C4C
CONECT      C4C    3 N9C  C5C  N3C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HO3A    1 O3A
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HO2A    1 O2A
xxCONECT     H122    1 O12
xxCONECT     H222    1 O22
xxCONECT     H322    1 O32
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H1B    1 C1B
CONECT      H8C    1 C8C
CONECT     HN61    1 N6C
CONECT     HN62    1 N6C
CONECT      H2C    1 C2C
END   
HET    GTA             81
HETSYN     GTA 7-METHYL-GPPPA
HETNAM     GTA P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
FORMUL      GTA    C21 H30 N10 O17 P3 1+

RESIDUE   GTB     52
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C'     4 SG2  C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N41  C5'
CONECT      N41    3 C4'  O41  O42
CONECT      O41    1 N41
CONECT      O42    1 N41
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO1    1 O12
CONECT      HO3    1 O32
END   
HET    GTB             52
HETNAM     GTB S-(P-NITROBENZYL)GLUTATHIONE
FORMUL      GTB    C17 H22 N4 O8 S1

RESIDUE   GTC     28
CONECT      C6     4 C5   C1   C7   H6
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C5     4 C6   C4   C12  H5
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C10    3 N9   N11  S15
CONECT      O13    1 C12
CONECT      C12    3 C5   O13  O14
CONECT      O14    2 C12 HO14
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C1     4 C6   C2   H1   H1A
CONECT      C7     3 C6   N8   N11
CONECT      N8     2 C7   N9
CONECT      N9     3 C10  N8   HN9
CONECT      N11    3 C10  C7  HN11
CONECT      S15    1 C10
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HO14    1 O14
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN9    1 N9
CONECT     HN11    1 N11
END   
HET    GTC             28
HETNAM     GTC (1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)c
HETNAM   2 GTC yclohexanecarboxylic acid
FORMUL      GTC    C9 H13 N3 O2 S1

RESIDUE   GTD     55
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1'
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT      C1'    4 SG2  C2'  C6'  H1'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  O21  O22
CONECT      O21    1 N2'
CONECT      O22    1 N2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    3 C4'  O41  O42
CONECT      O41    1 N4'
CONECT      O42    1 N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  N6'
CONECT      N6'    3 C6'  O61  O62
CONECT      O61    1 N6'
CONECT      O62    1 N6'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO1    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
END   
HET    GTD             55
HETSYN     GTD (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,
HETSYN   2 GTD 6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-
HETSYN   3 GTD OXOPENTANOIC ACID
HETNAM     GTD 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE
FORMUL      GTD    C16 H20 N6 O12 S1

RESIDUE   GTE      2
CONECT      O4     1 HO4
CONECT      HO4    1 O4
END   
HET    GTE              2
HETNAM     GTE GLUCOSE 4-O4 GROUP
FORMUL      GTE    H1 O1

RESIDUE   GTF     44
CONECT      F1     1 C2'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      F2     1 C2'
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 F1   F2   C1'  C3'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    GTF             44
HETNAM     GTF 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triph
HETNAM   2 GTF osphate)
FORMUL      GTF    C9 H14 F2 N3 O13 P3

RESIDUE   GTG     82
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      N9A    3 C8A  C4A  C1D
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    3 C8A  C7X  C5A
CONECT      C7X    4 N7A HC71 HC72 HC73
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    1 C6A
CONECT      N1A    3 C6A  C2A  HN1
CONECT      C2A    3 N1A  N2A  N3A
CONECT      N2A    3 C2A HN21 HN22
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3'
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2'
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 N9A  O4D  C2D  H1'
CONECT      PG     4 O3B  O1G  O2G  O5E
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O5E    2 PG   C5E
CONECT      C5E    4 O5E  C4E H5B1 H5B2
CONECT      C4E    4 C5E  O4E  C3E  H4B
CONECT      O4E    2 C4E  C1E
CONECT      C3E    4 C4E  O3E  C2E  H3B
CONECT      O3E    2 C3E H3BO
CONECT      C2E    4 C3E  O2E  C1E  H2B
CONECT      O2E    2 C2E H2BO
CONECT      C1E    4 O4E  C2E  N9B  H1B
CONECT      N9B    3 C1E  C8B  C4B
CONECT      C8B    3 N9B  N7B  H8B
CONECT      N7B    2 C8B  C5B
CONECT      C5B    3 N7B  C6B  C4B
CONECT      C6B    3 C5B  O6B  N1B
CONECT      O6B    1 C6B
CONECT      N1B    3 C6B  C2B H1BN
CONECT      C2B    3 N1B  N2B  N3B
CONECT      N2B    3 C2B H2B1 H2B2
CONECT      N3B    2 C2B  C4B
CONECT      C4B    3 N9B  C5B  N3B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H8     1 C8A
CONECT     HC71    1 C7X
CONECT     HC72    1 C7X
CONECT     HC73    1 C7X
CONECT      HN1    1 N1A
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4'    1 C4D
CONECT      H3'    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1'    1 C1D
xxCONECT     HOG2    1 O2G
CONECT     H5B1    1 C5E
CONECT     H5B2    1 C5E
CONECT      H4B    1 C4E
CONECT      H3B    1 C3E
CONECT     H3BO    1 O3E
CONECT      H2B    1 C2E
CONECT     H2BO    1 O2E
CONECT      H1B    1 C1E
CONECT      H8B    1 C8B
CONECT     H1BN    1 N1B
CONECT     H2B1    1 N2B
CONECT     H2B2    1 N2B
END   
HET    GTG             82
HETSYN     GTG MRNA CAP ANALOG N7-METHYL GPPPG
HETNAM     GTG 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      GTG    C21 H30 N10 O18 P3 1+

RESIDUE   GTH     65
CONECT      N      3 C9   C13  HN
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   O8   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      C1     4 O1   C5   C6   H1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   O2   C3   H2
CONECT      O2     2 C2   C10
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C1   C4   O5   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O7   C11  C12  H7
CONECT      O7     2 C7   C8
CONECT      C8     4 O7   O8   C9   H8
CONECT      O8     2 CB   C8
CONECT      C9     4 N    C8   C10  H9
CONECT      C10    4 O2   C9   C11  H10
CONECT      C11    4 C7   C10  O9   H11
CONECT      O9     2 C11  HO9
CONECT      C12    4 C7   O10 H121 H122
CONECT      O10    2 C12  HOA
CONECT      C13    3 N    O11  C14
CONECT      O11    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      HN     1 N
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HOA    1 O10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    GTH             65
HETSYN     GTH GLYCOSYLATED THREONINE
HETNAM     GTH 3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOXY-2-ACETAMIDO-GLUCO
HETNAM   2 GTH PYRANOSIDE]
FORMUL      GTH    C18 H32 N2 O13

RESIDUE   GTI     31
CONECT      NJ     2 SAM  CAO
CONECT      NK     2 CAO  CAP
CONECT      NL     3 CAF  CAG  HNL
CONECT      NQ     3 CAH  CAI  CAP
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAD    3 CAB  CAN  HAD
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAF    4 NL   CAH  HAF HAFA
CONECT      CAG    4 NL   CAI  HAG HAGA
CONECT      CAH    4 NQ   CAF  HAH HAHA
CONECT      CAI    4 NQ   CAG  HAI HAIA
CONECT      SAM    2 NJ   CAP
CONECT      CAN    3 CAD  CAE  CAO
CONECT      CAO    3 NJ   NK   CAN
CONECT      CAP    3 NK   NQ   SAM
CONECT      HNL    1 NL
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
END   
HET    GTI             31
HETNAM     GTI 1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine
FORMUL      GTI    C12 H14 N4 S1

RESIDUE   GTK     23
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   O61  O62
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT     HO61    1 O61
END   
HET    GTK             23
HETNAM     GTK beta-D-galactofuranuronic acid
FORMUL      GTK    C6 H10 O7

RESIDUE   GTL     25
CONECT      C1     3 N1   C2   N5
CONECT      N1     2 C1   O7
CONECT      C2     4 C1   O2   C3   H2
CONECT      N5     3 C1   C5   H5
CONECT      O7     2 N1   H7
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HD
CONECT      C5     4 N5   C4   C6   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 O7
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      HB     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    GTL             25
HETSYN     GTL D-GALACTOHYDROXIMO-1,5-LACTAM
HETNAM     GTL (2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-P
HETNAM   2 GTL IPERIDINONE
FORMUL      GTL    C6 H12 N2 O5

RESIDUE   GTM     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HB
CONECT      O3     2 C3   HA
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      HB     1 O2
CONECT      HA     1 O3
CONECT      HS4    1 S4
CONECT      H6     1 O6
END   
HET    GTM             27
HETNAM     GTM O1-METHYL-4-DEOXY-4-THIO-BETA-D-GLUCOSE
FORMUL      GTM    C7 H14 O5 S1

RESIDUE   GTN     49
CONECT      PG     4 N3B  O1G  O2G  O3G
CONECT      N3B    3 PG   PB   H3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'1
CONECT      O3'    2 C3' H3'2
CONECT      C2'    4 C3'  O2'  C1' H2'1
CONECT      O2'    2 C2' H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H3B    1 N3B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    GTN             49
HETNAM     GTN PHOSPHOAMINOPHOSPHONIC ACID GUANYLATE ESTER
FORMUL      GTN    C10 H17 N6 O13 P3

RESIDUE   GTO     50
CONECT      PG     4 O1G  O2G  O3G  C3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      C3B    4 PG   PB  H3B1 H3B2
CONECT      PB     4 C3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GTO             50
HETNAM     GTO PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLATE ESTER
FORMUL      GTO    C11 H18 N5 O13 P3

RESIDUE   GTP     48
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GTP             48
HETNAM     GTP GUANOSINE-5'-TRIPHOSPHATE
FORMUL      GTP    C10 H16 N5 O14 P3

RESIDUE   GTQ     17
CONECT      OAA    2 CAH HOAA
CONECT      OAB    1 CAH
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAI  CAK  HAG
CONECT      CAH    3 OAA  OAB  CAK
CONECT      CAI    3 OAC  CAE  CAG
CONECT      CAJ    3 OAD  CAF  CAK
CONECT      CAK    3 CAG  CAH  CAJ
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    GTQ             17
HETNAM     GTQ 2,5-dihydroxybenzoic acid
FORMUL      GTQ    C7 H6 O4

RESIDUE   GTR     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O62
END   
HET    GTR             23
HETNAM     GTR GALACTURONIC ACID
FORMUL      GTR    C6 H10 O7

RESIDUE   GTS     40
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    4 CB2  O1S  O2S  O3S
CONECT      O1S    1 SG2
CONECT      O2S    1 SG2
CONECT      O3S    2 SG2 HOS3
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   HO3
CONECT      O32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HOS3    1 O3S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O31
END   
HET    GTS             40
HETNAM     GTS GLUTATHIONE SULFONIC ACID
FORMUL      GTS    C10 H17 N3 O9 S1

RESIDUE   GTT     38
CONECT      N1     4 CA1 HN11 HN12 HN13
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HSG
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HSG    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    GTT             38
HETNAM     GTT GLUTATHIONE
FORMUL      GTT    C10 H18 N3 O6 S1 1+

RESIDUE   GTX     56
CONECT      N1     4 CA1 HN11 HN12 HN13
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1S
CONECT      C1S    4 SG2  C2S HS11 HS12
CONECT      C2S    4 C1S  C3S HS21 HS22
CONECT      C3S    4 C2S  C4S HS31 HS32
CONECT      C4S    4 C3S  C5S HS41 HS42
CONECT      C5S    4 C4S  C6S HS51 HS52
CONECT      C6S    4 C5S HS61 HS62 HS63
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   HO3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HS11    1 C1S
CONECT     HS12    1 C1S
CONECT     HS21    1 C2S
CONECT     HS22    1 C2S
CONECT     HS31    1 C3S
CONECT     HS32    1 C3S
CONECT     HS41    1 C4S
CONECT     HS42    1 C4S
CONECT     HS51    1 C5S
CONECT     HS52    1 C5S
CONECT     HS61    1 C6S
CONECT     HS62    1 C6S
CONECT     HS63    1 C6S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HO3    1 O32
END   
HET    GTX             56
HETNAM     GTX S-HEXYLGLUTATHIONE
FORMUL      GTX    C16 H30 N3 O6 S1 1+

RESIDUE   GTY     61
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C1S
CONECT      C1S    4 SG2  C2S H1S1 H1S2
CONECT      C2S    4 C1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S  C6S H5S1 H5S2
CONECT      C6S    4 C5S  C7S H6S1 H6S2
CONECT      C7S    4 C6S  C8S H7S1 H7S2
CONECT      C8S    4 C7S H8S1 H8S2 H8S3
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      H12    1 O12
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H6S1    1 C6S
CONECT     H6S2    1 C6S
CONECT     H7S1    1 C7S
CONECT     H7S2    1 C7S
CONECT     H8S1    1 C8S
CONECT     H8S2    1 C8S
CONECT     H8S3    1 C8S
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H31    1 O31
END   
HET    GTY             61
HETSYN     GTY S-OCTYLGLUTATHIONE
HETNAM     GTY L-GAMMA-GLUTAMYL-S-OCTYL-D-CYSTEINYLGLYCINE
FORMUL      GTY    C18 H33 N3 O6 S1

RESIDUE   GTZ     24
CONECT      C1     3 C2   N1   N5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     2 C1   NB
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      N5     3 C1   C5   NA
CONECT      O6     2 C6   HO6
CONECT      NA     2 N5   NB
CONECT      NB     2 N1   NA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    GTZ             24
HETNAM     GTZ (5R, 6S, 7S, 8S)-5-HYDROXYMETHYL-6,7,8-TRIHYDROXY-TETRA
HETNAM   2 GTZ ZOLO[1,5-A]PIPERIDINE
FORMUL      GTZ    C6 H10 N4 O4

RESIDUE   GU0     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O23  O24  O22
CONECT      O23    1 S2
CONECT      O24    1 S2
CONECT      O22    1 S2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O26  O27  O25
CONECT      O26    1 S3
CONECT      O27    1 S3
CONECT      O25    1 S3
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O29  O30  O28
CONECT      O29    1 S6
CONECT      O30    1 S6
CONECT      O28    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU0             33
HETNAM     GU0 2,3,6-TRI-O-SULFONATO-ALPHA-L-GALACTOPYRANOSE
FORMUL      GU0    C6 H9 O15 S3 3-

RESIDUE   GU1     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O38  O37
CONECT      O38    2 C6   H38
CONECT      O37    1 C6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H38    1 O38
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU1             29
HETNAM     GU1 2,3-DI-O-METHYL-BETA-D-GLUCOPYRANURONIC ACID
FORMUL      GU1    C8 H14 O7

RESIDUE   GU2     29
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     3 C5   O49  O48
CONECT      O49    1 C6
CONECT      O48    2 C6   H48
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H48    1 O48
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU2             29
HETNAM     GU2 2,3-DI-O-METHYL-ALPHA-L-IDOPYRANURONIC ACID
FORMUL      GU2    C8 H14 O7

RESIDUE   GU3     38
CONECT      O4     2 C4   HO4
CONECT      O50    1 S6
CONECT      S6     4 O50  O51  O52  O6
CONECT      O51    2 S6   H15
CONECT      O52    1 S6
CONECT      O6     2 S6   C6
CONECT      C6     4 O6   C5   H6   H6A
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   C8
CONECT      C8     4 O1   H8   H8A  H8B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O54  O55  O53
CONECT      O54    1 S2
CONECT      O55    1 S2
CONECT      O53    2 S2   H16
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C4     4 O4   C5   C3   H4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H4     1 C4
CONECT      H15    1 O51
CONECT      H16    1 O53
END   
HET    GU3             38
HETNAM     GU3 methyl 3-O-methyl-2,6-di-O-sulfo-alpha-D-glucopyranosid
HETNAM   2 GU3 e
FORMUL      GU3    C8 H16 O12 S2

RESIDUE   GU4     36
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O22  O23  O21
CONECT      O22    1 S6
CONECT      O23    1 S6
CONECT      O21    1 S6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   S4
CONECT      S4     4 O4   O25  O26  O24
CONECT      O25    1 S4
CONECT      O26    1 S4
CONECT      O24    1 S4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O28  O29  O27
CONECT      O28    1 S3
CONECT      O29    1 S3
CONECT      O27    1 S3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O11  O12  O10
CONECT      O11    1 S2
CONECT      O12    1 S2
CONECT      O10    1 S2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    GU4             36
HETNAM     GU4 2,3,4,6-TETRA-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU4    C6 H8 O18 S4 4-

RESIDUE   GU5     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O32  O33  O31
CONECT      O32    1 S6
CONECT      O33    1 S6
CONECT      O31    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU5             33
HETNAM     GU5 2,3-DI-O-METHYL-6-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU5    C8 H15 O9 S1 1-

RESIDUE   GU6     33
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   S2
CONECT      S2     4 O2   O14  O15  O13
CONECT      O14    1 S2
CONECT      O15    1 S2
CONECT      O13    1 S2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O17  O18  O16
CONECT      O17    1 S3
CONECT      O18    1 S3
CONECT      O16    1 S3
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   S6
CONECT      S6     4 O6   O20  O21  O19
CONECT      O20    1 S6
CONECT      O21    1 S6
CONECT      O19    1 S6
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU6             33
HETNAM     GU6 2,3,6-TRI-O-SULFONATO-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU6    C6 H9 O15 S3 3-

RESIDUE   GU7     35
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     3 C8   C5   C10
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14  C16  H13
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  H15
CONECT      C16    4 C13  O17 H161 H162
CONECT      O17    2 C16  H17
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
END   
HET    GU7             35
HETNAM     GU7 2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETH
HETNAM   2 GU7 YL]-1,7-DIHYDRO-PURIN-6-ONE
FORMUL      GU7    C10 H16 N6 O3

RESIDUE   GU8     33
CONECT      C9     4 O6   H91  H92  H93
CONECT      O6     2 C9   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    GU8             33
HETNAM     GU8 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE
FORMUL      GU8    C9 H18 O6

RESIDUE   GU9     33
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   H91  H92  H93
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   C7
CONECT      C7     4 O2   H71  H72  H73
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    GU9             33
HETNAM     GU9 2,3,6-TRI-O-METHYL-ALPHA-D-GLUCOPYRANOSE
FORMUL      GU9    C9 H18 O6

RESIDUE   GUA     17
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    GUA             17
HETNAM     GUA GLUTARIC ACID
FORMUL      GUA    C5 H8 O4

RESIDUE   GUB     48
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C5     3 C10  N6   N4
CONECT      O18    2 C17 HO18
CONECT      C17    4 O18  C16  H17 H17A
CONECT      C16    4 C17  C19  O15  H16
CONECT      C19    4 C16  O20  C21  H19
CONECT      O20    2 C19 HO20
CONECT      O15    2 C16  C14
CONECT      C14    4 O15  C21  N13  H14
CONECT      C21    4 C19  C14  O22  H21
CONECT      O22    2 C21 HO22
CONECT      N13    3 C14  C12  C9
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C10
CONECT      C10    3 C5   N11  C9
CONECT      C9     3 N13  C10  N8
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C9   C7
CONECT      N4     3 C3   C5   HN4
CONECT      C1     3 C2   C23  C27
CONECT      C23    3 C1   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C1   C26  H27
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     HO18    1 O18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      HN4    1 N4
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    GUB             48
HETNAM     GUB 9-alpha-L-lyxofuranosyl-N-(2-phenylethyl)-9H-purin-6-am
HETNAM   2 GUB ine
FORMUL      GUB    C18 H21 N5 O4

RESIDUE   GUD     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    GUD             60
HETNAM     GUD GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      GUD    C15 H24 N2 O17 P2

RESIDUE   GUF     22
CONECT      O6A    2 C6   H1
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    1 C6
CONECT      C5     4 C6   O5   C4   H2
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H3
CONECT      O4     2 C4   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      O3     2 C3   H6
CONECT      C2     4 C3   F2   C1   H7
CONECT      F2     1 C2
CONECT      C1     4 O5   C2   O1   H8
CONECT      O1     2 C1   H9
CONECT      H1     1 O6A
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 O4
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 O1
END   
HET    GUF             22
HETSYN     GUF 2-deoxy-2-fluoro-beta-glucuronide
HETNAM     GUF 2-deoxy-2-fluoro-beta-D-glucopyranuronic acid
FORMUL      GUF    C6 H9 F1 O6

RESIDUE   GUI     82
CONECT      C1     3 C2   C6   CL
CONECT      C2     3 C1   N3   N29
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      N7     3 C4   C8   H7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      N16    3 C11  C17  C21
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N22  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 N16  C20 H211 H212
CONECT      N22    3 C19  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      C28    4 N25 H281 H282 H283
CONECT      N29    3 C2   C30  H29
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  S36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      S36    4 C31  C37  O40  O41
CONECT      C37    4 S36  C38  C39  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C37 H391 H392 H393
CONECT      O40    1 S36
CONECT      O41    1 S36
CONECT      CL     1 C1
CONECT      H6     1 C6
CONECT      H29    1 N29
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    GUI             82
HETSYN     GUI 4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENY
HETSYN   2 GUI L}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN
HETSYN   3 GUI -4-YL]-1-METHYLPIPERAZIN-1-IUM
HETNAM     GUI 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPE
HETNAM   2 GUI RIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRI
HETNAM   3 GUI MIDINE-2,4-DIAMINE
FORMUL      GUI    C30 H40 Cl1 N7 O3 S1

RESIDUE   GUL     23
CONECT      C5     4 F1   C4   C6   O
CONECT      C2     4 O2   C3   C1   H2
CONECT      F1     1 C5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O      2 C5   C1
CONECT      C1     4 C2   O    F2   H1
CONECT      F2     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    GUL             23
HETNAM     GUL 5-FLUORO-BETA-L-GULOSYL FLUORIDE
FORMUL      GUL    C6 H10 F2 O5

RESIDUE   GUM     75
CONECT      O1     2 C6   C9
CONECT      C2     3 C3   C1   H2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C1
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C1   C10
CONECT      C1     3 C2   C6   C8
CONECT      C9     3 O1   O2   C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      O3     2 C4   C11
CONECT      C11    4 O3   C12  O4   H11
CONECT      C12    4 C11  C13  N1   H12
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C11  C15
CONECT      N1     3 C12  C17  HN1
CONECT      C16    4 C15  O5  H161 H162
CONECT      O5     2 C16  HO5
CONECT      C17    3 N1   O6   C18
CONECT      O6     1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O7     2 C14  C19
CONECT      O8     2 C13  HO8
CONECT      C19    4 O7   C20  O9   H19
CONECT      C20    4 C19  C21  N2   H20
CONECT      C21    4 C20  C22  O13  H21
CONECT      C22    4 C21  C23  O10  H22
CONECT      C23    4 C22  O9   C24  H23
CONECT      O9     2 C19  C23
CONECT      N2     3 C20  C25  HN2
CONECT      O10    2 C22  HOA
CONECT      C24    4 C23  O11 H241 H242
CONECT      O11    2 C24  HOB
CONECT      C25    3 N2   O12  C26
CONECT      O12    1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      O13    2 C21  HOD
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT      HOA    1 O10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HOB    1 O11
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HOD    1 O13
END   
HET    GUM             75
HETSYN     GUM 4-METHYLUMBELLIFERYL CHITOBIOSE
HETNAM     GUM 4-METHYL-UMBELLIFERYL-N-ACETYL-CHITOBIOSE
FORMUL      GUM    C26 H34 N2 O13

RESIDUE   GUN     16
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    GUN             16
HETNAM     GUN GUANINE
FORMUL      GUN    C5 H5 N5 O1

RESIDUE   GUP     24
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    GUP             24
HETNAM     GUP ALPHA-L-GULOPYRANOSIDE
FORMUL      GUP    C6 H12 O6

RESIDUE   GUR     16
CONECT      C1     3 O1   N1   N2
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   N1'  H2
CONECT      C3     4 C2   N2   N2'  H3
CONECT      N2     3 C1   C3   HN2
CONECT      N1'    3 C2   C1' HN1'
CONECT      C1'    3 N1'  O1'  N2'
CONECT      O1'    1 C1'
CONECT      N2'    3 C3   C1' HN2'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     HN1'    1 N1'
CONECT     HN2'    1 N2'
END   
HET    GUR             16
HETNAM     GUR GLYCOLURIL
FORMUL      GUR    C4 H6 N4 O2

RESIDUE   GUS     32
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   CAL
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      NAA    2 CAB HNAA
CONECT      CAB    3 NAA  NAC  NAG
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  CAE  CAH
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      NAG    3 CAB HNAG HNAB
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  CAJ  CAL
CONECT      CAJ    3 CAF  CAI  OAK
CONECT      OAK    2 CAJ HOAK
CONECT      CAL    3 N    CAI  HAL
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT     HNAA    1 NAA
CONECT     HNAC    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAG    1 NAG
CONECT     HNAB    1 NAG
CONECT      HAH    1 CAH
CONECT     HOAK    1 OAK
CONECT      HAL    1 CAL
CONECT      HXT    1 OXT
END   
HET    GUS             32
HETSYN     GUS m-guanidinosalicylidene-L-alanine
HETNAM     GUS (E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-
HETNAM   2 GUS L-alanine
FORMUL      GUS    C11 H14 N4 O3

RESIDUE   GUZ     22
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H4
CONECT      C4     4 C3   O4   C5   H5
CONECT      O4     2 C4   H6
CONECT      C5     4 C4   C6   O5   H7
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   H8
CONECT      O5     2 C1   C5
CONECT      O1     2 C1   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O3
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C5
CONECT      H8     1 O6B
CONECT      H9     1 O1
END   
HET    GUZ             22
HETSYN     GUZ 2-deoxy-2-fluoro-alpha-glucuronide
HETNAM     GUZ 2-deoxy-2-fluoro-alpha-D-glucopyranuronic acid
FORMUL      GUZ    C6 H9 F1 O6

RESIDUE   GV9     19
CONECT      O11    1 C10
CONECT      C10    3 O11  C12  N9
CONECT      C12    4 C10  H12 H12A H12B
CONECT      N9     3 C10  C3   HN9
CONECT      C3     3 N9   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S1   H5
CONECT      S1     2 C5   C2
CONECT      C2     3 C3   S1   C6
CONECT      C6     3 C2   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   HO8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
END   
HET    GV9             19
HETNAM     GV9 3-(acetylamino)thiophene-2-carboxylic acid
FORMUL      GV9    C7 H7 N1 O3 S1

RESIDUE   GVA     24
CONECT      OB     1 C
CONECT      C      3 OB   OA   CA
CONECT      OA     2 C    HOA
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ  HNH1
CONECT      HOA    1 OA
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HNH1    1 NH1
END   
HET    GVA             24
HETSYN     GVA 5-GUANIDINOVALERIC ACID
HETNAM     GVA 5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID
FORMUL      GVA    C6 H13 N3 O2

RESIDUE   GVB     50
CONECT      C29    4 O26 H291 H292 H293
CONECT      O26    2 C29  C6
CONECT      C6     3 O26  C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C5     3 C6   O25  C4
CONECT      O25    2 C5   C28
CONECT      C28    4 O25 H281 H282 H283
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   N2
CONECT      N2     3 C3   C9   C1
CONECT      C9     4 N2   C10 H9C1 H9C2
CONECT      C1     4 N2   C22 H1C1 H1C2
CONECT      C22    4 C1   C19 H221 H222
CONECT      C19    4 C22  N20  C10  H19
CONECT      N20    3 C19 H201 H202
CONECT      C10    4 C9   C19  C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C11  C16  H17
CONECT      C30    4 C16 H301 H302 H303
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H10    1 C10
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H19    1 C19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    GVB             50
HETNAM     GVB (3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPER
HETNAM   2 GVB IDIN-4-AMINE
FORMUL      GVB    C20 H26 N2 O2

RESIDUE   GVC     24
CONECT      O5     1 C1
CONECT      C1     3 O5   C35  OXT
CONECT      C35    3 C1   N10  N9
CONECT      N10    2 C35  N8
CONECT      N9     2 C35  C34
CONECT      C34    3 N9   C36  N8
CONECT      C36    4 C34 H361 H362 H363
CONECT      N8     3 N10  C34  C30
CONECT      C30    3 N8   C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  CL5
CONECT      C33    3 C32  C28  H33
CONECT      CL5    1 C32
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C33  C29  CL1
CONECT      CL1    1 C28
CONECT      OXT    2 C1   HOT
CONECT      HOT    1 OXT
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H33    1 C33
END   
HET    GVC             24
HETNAM     GVC 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CAR
HETNAM   2 GVC BOXYLIC ACID
FORMUL      GVC    C10 H7 Cl2 N3 O2

RESIDUE   GVD     48
CONECT      CAL    4 CAM  CBB HAL1 HAL2
CONECT      CAM    4 CAL  CBB HAM1 HAM2
CONECT      CBB    4 CAL  CAM  CAX  HBB
CONECT      CAX    3 CBB  CAK  NAS
CONECT      CAK    3 CAX  CAV  HAK
CONECT      NAS    3 CAX  NAN  HAS
CONECT      NAN    2 NAS  CAV
CONECT      CAV    3 CAK  NAN  NAR
CONECT      NAR    3 CAV  C6   HAR
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAJ  C4
CONECT      CAJ    3 C5   CAD  HAJ
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAC  C4   HAI
CONECT      C4     3 C5   CAI  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAQ
CONECT      NAQ    2 C2   CAU
CONECT      CAU    3 NAQ  CAG  CAH
CONECT      CAG    3 CAU  CAE  HAG
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAB    2 NAA  CA0
CONECT      NAA    1 CAB
CONECT      CAF    3 CAH  CAT  HAF
CONECT      CAH    3 CAU  CAF  HAH
CONECT      CA0    4 CAB  CAT HA01 HA02
CONECT      CAT    4 CAE  CAF  CA0  HAT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HBB    1 CBB
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT      HAR    1 NAR
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAT    1 CAT
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT      HAF    1 CAF
END   
HET    GVD             48
HETNAM     GVD [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN
HETNAM   2 GVD -2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE
FORMUL      GVD    C22 H19 N7

RESIDUE   GVE     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   CH3
CONECT      OE2    1 CD
CONECT      CH3    4 OE1 HH31 HH32 HH33
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    GVE             19
HETNAM     GVE METHYL 4-AMINOBUTANOATE
FORMUL      GVE    C5 H11 N1 O2

RESIDUE   GVF     36
CONECT      OAE    2 PAH  HAE
CONECT      PAH    4 OAE  OAG  OAI  OAM
CONECT      OAG    2 PAH  HAG
CONECT      OAI    1 PAH
CONECT      OAM    2 PAH  CAL
CONECT      CAL    3 OAM  CAP  CAK
CONECT      CAP    3 CAL  OAQ  CAO
CONECT      OAQ    2 CAP  PAT
CONECT      PAT    4 OAQ  OAS  OAY  OAU
CONECT      OAS    2 PAT  HAS
CONECT      OAY    2 PAT  HAY
CONECT      OAU    1 PAT
CONECT      CAO    3 CAP  OAR  CAN
CONECT      OAR    2 CAO  PAW
CONECT      PAW    4 OAR  OAV  OAZ  OAX
CONECT      OAV    2 PAW  HAV
CONECT      OAZ    2 PAW  HAZ
CONECT      OAX    1 PAW
CONECT      CAN    3 CAO  CAJ  HAN
CONECT      CAJ    3 CAN  CAK  HAJ
CONECT      CAK    3 CAL  CAJ  OAF
CONECT      OAF    2 CAK  PAC
CONECT      PAC    4 OAF  OAB  OAA  OAD
CONECT      OAB    2 PAC  HAB
CONECT      OAA    2 PAC  HAA
CONECT      OAD    1 PAC
xxCONECT      HAE    1 OAE
xxCONECT      HAG    1 OAG
xxCONECT      HAS    1 OAS
xxCONECT      HAY    1 OAY
CONECT      HAN    1 CAN
xxCONECT      HAV    1 OAV
xxCONECT      HAZ    1 OAZ
CONECT      HAJ    1 CAJ
xxCONECT      HAB    1 OAB
xxCONECT      HAA    1 OAA
END   
HET    GVF             36
HETNAM     GVF BENZENE-1,2,3,4-TETRAYL TETRAKIS[DIHYDROGEN (PHOSPHATE)
HETNAM   2 GVF ]
FORMUL      GVF    C6 H10 O16 P4

RESIDUE   GVG     22
CONECT      C1     3 C2   C3   N3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C3     3 C1   C6   C12
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    3 C3   N13  H12
CONECT      N13    3 C12  N3   H13
CONECT      N3     2 C1   N13
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
END   
HET    GVG             22
HETNAM     GVG 3-METHYL-4-PHENYL-1H-PYRAZOLE
FORMUL      GVG    C10 H10 N2

RESIDUE   GVH     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C20    3 C3   C8   H20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C8   H7
CONECT      C8     3 C20  N7   H8
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H8     1 C8
END   
HET    GVH             15
HETNAM     GVH 1H-PYRROLO[2,3-B]PYRIDINE
FORMUL      GVH    C7 H6 N2

RESIDUE   GVI     31
CONECT      N1     2 C2   C16
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   N7   C16
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N10    3 C9   C1   H10
CONECT      C16    3 N1   C5   C13
CONECT      C1     4 N10 H1C1 H1C2 H1C3
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 N10
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    GVI             31
HETNAM     GVI N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVI    C13 H13 N5

RESIDUE   GVJ     38
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3   C9   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  C23
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C15  C19  N22
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT      H21    1 C21
END   
HET    GVJ             38
HETNAM     GVJ (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
FORMUL      GVJ    C18 H15 N5

RESIDUE   GVK     48
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C15  C16
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C14  H11
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    4 C8   C14 H151 H152
CONECT      C16    3 C8   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  C31
CONECT      N27    3 C26  C29  H27
CONECT      C29    3 N27  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 C22  C26  N30
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H27    1 N27
CONECT      H29    1 C29
END   
HET    GVK             48
HETNAM     GVK 6-{4-[4-(4-CHLOROPHENYL)PIPERIDIN-4-YL]PHENYL}-9H-PURIN
HETNAM   2 GVK E
FORMUL      GVK    C22 H20 Cl1 N5

RESIDUE   GVL     39
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   O25 HBC1 HBC2
CONECT      O25    2 CB   P24
CONECT      P24    4 O25  O23  O26  O27
CONECT      O23    2 P24  H23
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 H361 H362
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
xxCONECT      H23    1 O23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    GVL             39
HETNAM     GVL O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL
HETNAM   2 GVL ]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      GVL    C9 H19 N2 O8 P1

RESIDUE   GVM     27
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C5B    4 C5  H5B1 H5B2 H5B3
CONECT      C5C    4 C5  H5C1 H5C2 H5C3
CONECT      C5     4 C4   C5A  C5B  C5C
CONECT      H1B    1 O1B
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
END   
HET    GVM             27
HETNAM     GVM (3R)-3-HYDROXY-5,5-DIMETHYLHEXANOIC ACID
FORMUL      GVM    C8 H16 O3

RESIDUE   GVN     37
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C11  H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C18  N20  H19
CONECT      N20    2 N19  C21
CONECT      C21    3 C17  N20  H21
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 N19
END   
HET    GVN             37
HETNAM     GVN (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET
HETNAM   2 GVN HANAMINE
FORMUL      GVN    C17 H16 Cl1 N3

RESIDUE   GVO     37
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   C11  H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C3   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  N20
CONECT      N20    3 N19  C21  H20
CONECT      C21    3 C17  N20  H21
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 N20
END   
HET    GVO             37
HETNAM     GVO (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ET
HETNAM   2 GVO HANAMINE
FORMUL      GVO    C17 H16 Cl1 N3

RESIDUE   GVP     44
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C13  C14
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  C21  C24
CONECT      C21    3 C20  N22  H21
CONECT      N22    3 C21  N23  H22
CONECT      N23    2 N22  C24
CONECT      C24    3 C20  N23  H24
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 N22
END   
HET    GVP             44
HETNAM     GVP 4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERID
HETNAM   2 GVP INE
FORMUL      GVP    C20 H20 Cl1 N3

RESIDUE   GVQ     30
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C14  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     4 C12  C13  C15  H9
CONECT      C11    3 C5   C12  H11
CONECT      C12    3 C8   C9   C11
CONECT      C13    3 C1   C9   C14
CONECT      C14    3 C4   C13  H14
CONECT      C15    4 C9   N1  H151 H152
CONECT      N1     3 C15 H1N1 H1N2
CONECT      CL1    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    GVQ             30
HETNAM     GVQ (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE
FORMUL      GVQ    C14 H14 Cl1 N1

RESIDUE   GVR     50
CONECT      O28    1 C27
CONECT      C27    3 O28  N29  C26
CONECT      N29    3 C27  O30  H29
CONECT      O30    2 N29  H30
CONECT      C26    4 C27  C25  N1   H26
CONECT      C25    4 C26  C15 H251 H252
CONECT      C15    3 C25  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C20  H17
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C19    3 C20  C24  C18
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      C18    3 C15  C19  H18
CONECT      N1     3 C26  S2   H1
CONECT      S2     4 N1   O13  O14  C3
CONECT      O13    1 S2
CONECT      O14    1 S2
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C8     3 C5   C9   C7
CONECT      C9     3 C8   C10  H9
CONECT      C7     3 C8   C6   C12
CONECT      C6     3 C3   C7   H6
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H29    1 N29
CONECT      H26    1 C26
CONECT      H30    1 O30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H1     1 N1
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    GVR             50
HETNAM     GVR (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsul
HETNAM   2 GVR fonyl)amino]propanamide
FORMUL      GVR    C23 H20 N2 O4 S1

RESIDUE   GVS     50
CONECT      CAE    4 CAO  CAF HAE1 HAE2
CONECT      CAO    4 CAE  CAF HAO1 HAO2
CONECT      CAF    4 CAE  CAO  SAG  HAF
CONECT      SAG    4 CAF  OAP  OAB  NAH
CONECT      OAP    1 SAG
CONECT      OAB    1 SAG
CONECT      NAH    3 SAG  CAI  HAH
CONECT      CAI    4 NAH  CAJ HAI1 HAI2
CONECT      CAJ    2 CAI  CAK
CONECT      CAK    2 CAJ  CAL
CONECT      CAL    3 CAK  CAQ  CAC
CONECT      CAQ    3 CAL  NAR  HAQ
CONECT      CAC    3 CAL  NAA  NAD
CONECT      NAA    3 CAC HAA1 HAA2
CONECT      NAD    2 CAC  CAM
CONECT      CAM    3 NAD  OAN  NAR
CONECT      OAN    1 CAM
CONECT      NAR    3 CAQ  CAM  CAT
CONECT      CAT    4 NAR  CAS  CBA  CAU
CONECT      CAS    4 CAT  OAZ HAS1 HAS2
CONECT      OAZ    2 CAS  CBA
CONECT      CBA    4 CAT  OAZ HBA1 HBA2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    3 CAU  OBB  OAW
CONECT      OBB    1 CAV
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX HAY1 HAY2 HAY3
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAF    1 CAF
CONECT      HAH    1 NAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAQ    1 CAQ
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    GVS             50
HETNAM     GVS ethyl {3-[4-amino-5-{3-[(cyclopropylsulfonyl)amino]prop
HETNAM   2 GVS -1-yn-1-yl}-2-oxopyrimidin-1(2H)-yl]oxetan-3-yl}acetate
FORMUL      GVS    C17 H22 N4 O6 S1

RESIDUE   GVT     96
CONECT      C3     4 C4  H3C1 H3C2 H3C3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C36  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    4 C38  OXT H391 H392
CONECT      OXT    2 C39  HXT
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HXT    1 OXT
END   
HET    GVT             96
HETNAM     GVT 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol
FORMUL      GVT    C28 H58 O10

RESIDUE   GW0     48
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      OAC    2 CAU HOAC
CONECT      OAD    1 CAU
CONECT      FAE    1 CAY
CONECT      FAF    1 CBE
CONECT      FAG    1 CBE
CONECT      FAH    1 CBE
CONECT      CAI    3 CAK  CAX  HAI
CONECT      CAJ    3 CAL  CAZ  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CAM    3 CAV  CAX  HAM
CONECT      CAN    3 CAY  CAZ  HAN
CONECT      CAO    4 OAR  CAU  HAO HAOA
CONECT      CAP    4 SAS  CBB  HAP HAPA
CONECT      NAQ    2 CAW  CBD
CONECT      OAR    2 CAO  CBA
CONECT      SAS    2 CAP  CAX
CONECT      SAT    2 CBB  CBD
CONECT      CAU    3 OAC  OAD  CAO
CONECT      CAV    3 CAA  CAM  CBA
CONECT      CAW    3 CAB  NAQ  CBB
CONECT      CAX    3 CAI  CAM  SAS
CONECT      CAY    3 FAE  CAN  CBC
CONECT      CAZ    3 CAJ  CAN  CBD
CONECT      CBA    3 CAK  OAR  CAV
CONECT      CBB    3 CAP  SAT  CAW
CONECT      CBC    3 CAL  CAY  CBE
CONECT      CBD    3 NAQ  SAT  CAZ
CONECT      CBE    4 FAF  FAG  FAH  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    GW0             48
HETSYN     GW0 GW 0742
HETNAM     GW0 {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1
HETNAM   2 GW0 ,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic
HETNAM   3 GW0  acid
FORMUL      GW0    C21 H17 F4 N1 O3 S2

RESIDUE   GW3     39
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N19
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  N16
CONECT      C13    3 C2   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C12  C15  C25
CONECT      N19    3 C5  HN91 HN92
CONECT      C25    4 N16  C27  C34  H25
CONECT      C27    4 C25  C30 H271 H272
CONECT      C30    4 C27 H301 H302 H303
CONECT      C34    4 C25  C37 H341 H342
CONECT      C37    4 C34 H371 H372 H373
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN91    1 N19
CONECT     HN92    1 N19
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    GW3             39
HETSYN     GW3 GW345
HETNAM     GW3 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DI
HETNAM   2 GW3 AMINE
FORMUL      GW3    C15 H19 N5

RESIDUE   GW4     78
CONECT      O      2 C    C2
CONECT      C      3 O    N    C4
CONECT      N      2 C    C1
CONECT      C1     3 N    C2   C33
CONECT      C2     3 O    C1   C3
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C    C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C10  C19  HN1
CONECT      C10    4 N1   C11  C12  H10
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     3 C11  C34  HN2
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C16  C17  O1
CONECT      O1     2 C18  C32
CONECT      C19    3 N1   C20  C24
CONECT      C20    3 C19  C21  C31
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C26  C30  C31
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    3 C20  C25  O2
CONECT      O2     1 C31
CONECT      C32    4 O1   C33 H321 H322
CONECT      C33    4 C1   C32 H331 H332
CONECT      C34    3 N2   C35  O3
CONECT      C35    4 C34 H351 H352 H353
CONECT      O3     1 C34
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    GW4             78
HETNAM     GW4 N-[(2S)-2-[(2-BENZOYLPHENYL)AMINO]-3-{4-[2-(5-METHYL-2-
HETNAM   2 GW4 PHENYL-1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL]ACETAMIDE
FORMUL      GW4    C36 H35 N3 O4

RESIDUE   GW5     49
CONECT      C21    3 C22  C20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  C3
CONECT      C3     3 C20  C2   C4
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C4   C19  C12
CONECT      C19    3 C11  C18  H19
CONECT      C18    3 C19  C14  H18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C18  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O2   O1
CONECT      O2     2 C17  HO2
CONECT      O1     1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO2    1 O2
END   
HET    GW5             49
HETSYN     GW5 GW5638, DPC 974
HETNAM     GW5 (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC A
HETNAM   2 GW5 CID
FORMUL      GW5    C25 H22 O2

RESIDUE   GW6     66
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C20  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   C15  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   F1   C8   H7
CONECT      F1     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O1   C11
CONECT      O1     1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C8   C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C5   C13  F2   C16
CONECT      F2     1 C15
CONECT      C16    4 C15  O2   C17  H16
CONECT      O2     2 C16  HO2
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C4   C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C2   C18  O3   C26
CONECT      O3     2 C20  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  O5
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  O5   H25
CONECT      O5     2 C22  C25
CONECT      C26    3 C20  O6   S1
CONECT      O6     1 C26
CONECT      S1     2 C26  C27
CONECT      C27    4 S1   F3   H27 H27A
CONECT      F3     1 C27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      HO2    1 O2
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    GW6             66
HETSYN     GW6 Fluticasone furoate
HETNAM     GW6 (6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17
HETNAM   2 GW6 -{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methy
HETNAM   3 GW6 l-3-oxoandrosta-1,4-dien-17-yl furan-2-carboxylate
FORMUL      GW6    C27 H29 F3 O6 S1

RESIDUE   GW7     45
CONECT      F1     1 C1
CONECT      C1     3 F1   C2   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C21
CONECT      C6     4 C5   O1   H61  H62
CONECT      O1     2 C6   C7
CONECT      C7     3 O1   C8   C20
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N1   C19
CONECT      N1     3 C10  C11  H1
CONECT      C11    3 N1   N2   C18
CONECT      N2     2 C11  C12
CONECT      C12    3 N2   N3   H12
CONECT      N3     2 C12  C13
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S1
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      S1     2 C15  C18
CONECT      C18    3 C11  C13  S1
CONECT      C19    3 C10  C20  H19
CONECT      C20    3 C7   C19  CL1
CONECT      CL1    1 C20
CONECT      C21    3 C1   C5   H21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    GW7             45
HETNAM     GW7 N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthien
HETNAM   2 GW7 o[3,2-d]pyrimidin-4-amine
FORMUL      GW7    C21 H17 Cl1 F1 N3 O1 S1

RESIDUE   GW8     81
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NBE
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NBQ
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CAA    4 NBP  HAA HAAA HAAB
CONECT      CAB    4 NBQ  HAB HABA HABB
CONECT      CAC    4 SBS  HAC HACA HACB
CONECT      OAD    1 CBF
CONECT      OAE    1 CBG
CONECT      OAF    1 SBS
CONECT      OAG    1 SBS
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAJ    3 CAH  CBK  HAJ
CONECT      CAK    3 CAH  CBL  HAK
CONECT      CAM    3 CAO  CBH  HAM
CONECT      CAN    3 CAP  CBH  HAN
CONECT      CAO    3 CAM  CBJ  HAO
CONECT      CAP    3 CAN  CBJ  HAP
CONECT      CAQ    3 CAS  CBI  HAQ
CONECT      CAR    3 CAT  CBI  HAR
CONECT      CAS    3 CAQ  CBM  HAS
CONECT      CAT    3 CAR  CBM  HAT
CONECT      CAU    3 CBK  CBL  HAU
CONECT      CAV    4 CAX  NBP  HAV HAVA
CONECT      CAW    4 CAY  NBP  HAW HAWA
CONECT      CAX    4 CAV  NBR  HAX HAXA
CONECT      CAY    4 CAW  NBR  HAY HAYA
CONECT      CAZ    4 CBH  SBS  HAZ HAZA
CONECT      NBC    3 CBF  CBI HNBC
CONECT      NBD    3 CBF  CBK HNBD
CONECT      NBE    3 C2   CBJ HNBE
CONECT      CBF    3 OAD  NBC  NBD
CONECT      CBG    3 OAE  CBL  NBR
CONECT      CBH    3 CAM  CAN  CAZ
CONECT      CBI    3 CAQ  CAR  NBC
CONECT      CBJ    3 CAO  CAP  NBE
CONECT      CBK    3 CAJ  CAU  NBD
CONECT      CBL    3 CAK  CAU  CBG
CONECT      CBM    3 CAS  CAT  NBQ
CONECT      NBP    3 CAA  CAV  CAW
CONECT      NBQ    3 C4   CAB  CBM
CONECT      NBR    3 CAX  CAY  CBG
CONECT      SBS    4 CAC  OAF  OAG  CAZ
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBC    1 NBC
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
END   
HET    GW8             81
HETSYN     GW8 GW830263A
HETNAM     GW8 1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino
HETNAM   2 GW8 )pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-
HETNAM   3 GW8 1-yl)carbonyl]phenyl}urea
FORMUL      GW8    C32 H36 N8 O4 S1

RESIDUE   GW9     28
CONECT      CL     1 C9
CONECT      C9     3 CL   C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N2   C13
CONECT      N2     3 C12  O3   O2
CONECT      O3     1 N2
CONECT      O2     1 N2
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C1
CONECT      C1     3 C8   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    GW9             28
HETNAM     GW9 2-chloro-5-nitro-N-phenylbenzamide
FORMUL      GW9    C13 H9 Cl1 N2 O3

RESIDUE   GWB     37
CONECT      CA     2 CB   O4
CONECT      CB     2 CA   CC
CONECT      CC     4 CB   CD   CE   HC
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CC   CD   HE1  HE2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   F
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      F      1 C8
CONECT      C11    4 C5   C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      HC     1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    GWB             37
HETNAM     GWB 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLI
HETNAM   2 GWB N-2(1H)-ONE
FORMUL      GWB    C17 H16 F1 N1 O2

RESIDUE   GWD     29
CONECT      CAH    3 CAO  CAQ  HAH
CONECT      CAO    3 CAH BRAC  CAM
CONECT     BRAC    1 CAO
CONECT      CAM    3 CAO  OAB  CAP
CONECT      OAB    2 CAM HOAB
CONECT      CAP    3 CAM BRAD  CAI
CONECT     BRAD    1 CAP
CONECT      CAI    3 CAP  CAQ  HAI
CONECT      CAQ    3 CAH  CAI  CAF
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAS    3 CAF  CAU  CAR
CONECT      CAU    3 CAS  CAK  CAT
CONECT      CAK    3 CAU  CAN  HAK
CONECT      CAN    3 CAK  IAE  CAG
CONECT      IAE    1 CAN
CONECT      CAG    3 CAN  CAJ  HAG
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAT    3 CAU  CAJ  NAL
CONECT      NAL    3 CAT  CAR HNAL
CONECT      CAR    3 CAS  NAL  OAA
CONECT      OAA    1 CAR
CONECT      HAH    1 CAH
CONECT     HOAB    1 OAB
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HNAL    1 NAL
END   
HET    GWD             29
HETNAM     GWD (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iod
HETNAM   2 GWD o-1,3-dihydro-2H-indol-2-one
FORMUL      GWD    C15 H8 Br2 I1 N1 O2

RESIDUE   GWE     55
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C4
CONECT      C7     3 C2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  F4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C12  F1   F2   F3
CONECT      F1     1 C14
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      F4     1 C10
CONECT      O2     2 C1   C15
CONECT      C15    4 O2   C16  H15 H15A
CONECT      C16    3 C15  O3   N1
CONECT      O3     1 C16
CONECT      N1     3 C16  C17  HN1
CONECT      C17    3 N1   C18  C22
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S1
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C18  H23 H23A H23B
CONECT      S1     4 C20  N2   O4   O5
CONECT      N2     3 S1   HNS HNSA
CONECT      O4     2 S1   H18
CONECT      O5     2 S1  H191
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HNS    1 N2
CONECT     HNSA    1 N2
CONECT      H18    1 O4
CONECT     H191    1 O5
END   
HET    GWE             55
HETNAM     GWE N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphen
HETNAM   2 GWE yl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]
HETNAM   3 GWE carbonyl}phenoxy)acetamide
FORMUL      GWE    C23 H19 Cl1 F4 N2 O5 S1

RESIDUE   GWI     59
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C6   C4   H5
CONECT      CL     1 C4
CONECT      C7     3 C2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C10
CONECT      O2     2 C1   C15
CONECT      C15    4 O2   C16  H15 H15A
CONECT      C16    3 C15  O3   N1
CONECT      O3     1 C16
CONECT      N1     3 C16  C17  HN1
CONECT      C17    3 N1   C18  C22
CONECT      C18    3 C17  C23  C19
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N3     3 C14  S    HN3
CONECT      C14    3 N3   C24  O6
CONECT      C24    4 C14  C25  H24 H24A
CONECT      S      4 C20  N3   O4   O5
CONECT      O4     1 S
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O6     1 C14
CONECT      O5     1 S
CONECT      C26    2 C12  N2
CONECT      N2     1 C26
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN1    1 N1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN3    1 N3
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    GWI             59
HETNAM     GWI N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]p
HETNAM   2 GWI henoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamid
HETNAM   3 GWI e
FORMUL      GWI    C26 H21 Cl2 N3 O6 S1

RESIDUE   GWJ     51
CONECT      C1     3 C2   C6   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C6   C4   H5
CONECT      CL     1 C4
CONECT      C7     3 C2   O1   C8
CONECT      O1     1 C7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C26
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C10
CONECT      O2     2 C1   C15
CONECT      C15    4 O2   C16  H15 H15A
CONECT      C16    3 C15  O3   N1
CONECT      O3     1 C16
CONECT      N1     3 C16  C17  HN1
CONECT      C17    3 N1   C18  C22
CONECT      C18    3 C17  C23  C19
CONECT      C23    4 C18  H23 H23A H23B
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N3     3 S    HN3 HN3A
CONECT      S      4 C20  N3   O4   O5
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C26    2 C12  N2
CONECT      N2     1 C26
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN1    1 N1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
END   
HET    GWJ             51
HETNAM     GWJ 2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy
HETNAM   2 GWJ }-N-(2-methyl-4-sulfamoylphenyl)acetamide
FORMUL      GWJ    C23 H17 Cl2 N3 O5 S1

RESIDUE   GX1     45
CONECT      OP2    1 P
CONECT      P      4 OP2  N4   O5'  OP1
CONECT      S      2 C8'  HS
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 P    C7'  HN4
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7'    4 N4   C8'  H7' H7'A
CONECT      C8'    4 S    C7'  H8' H8'A
CONECT      OP1    2 P   HOP1
CONECT      HS     1 S
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
xxCONECT     HOP1    1 OP1
END   
HET    GX1             45
HETNAM     GX1 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp
HETNAM   2 GX1 horyl}guanosine
FORMUL      GX1    C12 H19 N6 O6 P1 S1

RESIDUE   GXL     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   HB
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HB     1 O1
CONECT      H2     1 O2
CONECT      HC     1 O3
CONECT      HD     1 O4
CONECT      H6     1 O6
END   
HET    GXL             24
HETNAM     GXL ALPHA-L-GALACTOPYRANOSE
FORMUL      GXL    C6 H12 O6

RESIDUE   GY3     45
CONECT      O1     2 C2   C10
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   N8
CONECT      C5     3 N4   C6   O11
CONECT      C6     4 C5   C7   C19  H6
CONECT      C7     3 C6   N8   O12
CONECT      N8     3 N4   C7   C9
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 O1   C9   H10 H10A
CONECT      O11    1 C5
CONECT      O12    1 C7
CONECT      C19    3 C6   C20  C24
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  H26 H26A
CONECT      C27    4 C22  H27 H27A H27B
CONECT      C28    4 C20  C29  H28 H28A
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    GY3             45
HETNAM     GY3 8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyraz
HETNAM   2 GY3 olo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione
FORMUL      GY3    C18 H22 N2 O3

RESIDUE   GYC     37
CONECT      N      3 CA1  HN1  HN2
CONECT      SG1    2 CB1  HG1
CONECT      CB1    4 SG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HG1    1 SG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
END   
HET    GYC             37
HETSYN     GYC CHROMOPHORE (CYS-TYR-GLY)
HETNAM     GYC [(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZ
HETNAM   2 GYC YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      GYC    C14 H15 N3 O4 S1

RESIDUE   GYM     55
CONECT      O21    2 C20  H21
CONECT      C20    4 O21  C18  H20  H22
CONECT      C18    4 C20  O19  C17  H18
CONECT      O19    2 C18  H19
CONECT      C17    4 C18  O2   H17  H71
CONECT      O2     2 C17  C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H23  H24
CONECT      C3     4 C2   C4   H33  H34
CONECT      C4     4 C3   C5   H43  H44
CONECT      C5     4 C4   C6   H53  H54
CONECT      C6     4 C5   C7   H63  H64
CONECT      C7     4 C6   C8   H73  H74
CONECT      C8     4 C7   C9   H83  H84
CONECT      C9     4 C8   C10  H93  H94
CONECT      C10    4 C9   C11  HA1  HA2
CONECT      C11    4 C10  C12  HA3  HA4
CONECT      C12    4 C11  C13  HA5  HA6
CONECT      C13    4 C12  C14  HA7  HA8
CONECT      C14    4 C13  H40  H41  H42
CONECT      H21    1 O21
CONECT      H17    1 C17
CONECT      H71    1 C17
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT      H20    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H43    1 C4
CONECT      H44    1 C4
CONECT      H53    1 C5
CONECT      H54    1 C5
CONECT      H63    1 C6
CONECT      H64    1 C6
CONECT      H73    1 C7
CONECT      H74    1 C7
CONECT      H83    1 C8
CONECT      H84    1 C8
CONECT      H93    1 C9
CONECT      H94    1 C9
CONECT      HA1    1 C10
CONECT      HA2    1 C10
CONECT      HA3    1 C11
CONECT      HA4    1 C11
CONECT      HA5    1 C12
CONECT      HA6    1 C12
CONECT      HA7    1 C13
CONECT      HA8    1 C13
CONECT      H40    1 C14
CONECT      H41    1 C14
CONECT      H42    1 C14
END   
HET    GYM             55
HETNAM     GYM (2R)-2,3-dihydroxypropyl tetradecanoate
FORMUL      GYM    C17 H34 O4

RESIDUE   GYN     84
CONECT      O6     1 C5
CONECT      C5     3 O6   O1   C4
CONECT      O1     2 C5   C2
CONECT      C2     4 O1   C3   C8   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C5   C3   C7   H4
CONECT      C7     4 C4  H71C H72C H73C
CONECT      C8     3 C2   C13  C9
CONECT      C13    3 C8   C14  C12
CONECT      C14    4 C13 H141 H142 H143
CONECT      C12    4 C13  C27  C15  H12
CONECT      C27    4 C12  C10  C32  C28
CONECT      C10    4 C27  C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C19  C17
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 C16  O20  C18  H17
CONECT      O20    2 C17  H20
CONECT      C18    4 C17  C21 H181 H182
CONECT      C21    4 C18  C43 H211 H212
CONECT      C43    4 C21  C47  O43  H43
CONECT      C47    4 C43  C48 H471 H472
CONECT      C48    4 C47  C49  C37  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      O43    2 C43  C37
CONECT      C37    4 C48  O43  C36  H37
CONECT      C36    3 C37  C38  C35
CONECT      C38    4 C36 H381 H382 H383
CONECT      C35    3 C36  C34  H35
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    3 C27  C33  N31
CONECT      N31    2 C32  C30
CONECT      C30    4 N31  C46 H301 H302
CONECT      C46    4 C30  C28 H461 H462
CONECT      C28    4 C27  C46 H281 H282
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT      H20    1 O20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H43    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    GYN             84
HETNAM     GYN GYMNODIMINE A
FORMUL      GYN    C32 H47 N1 O4

RESIDUE   GYP     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    GYP             27
HETSYN     GYP ALPHA-METHYL-D-GLUCOPYRANOSIDE
HETNAM     GYP METHYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      GYP    C7 H14 O6

RESIDUE   GYS     37
CONECT      N      3 CA1  HN1  HN2
CONECT      OG1    2 CB1  HG1
CONECT      CB1    4 OG1  CA1 HB11 HB12
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 OG1
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    GYS             37
HETSYN     GYS CHROMOPHORE (SER-TYR-GLY)
HETNAM     GYS [(4Z)-2-(1-AMINO-2-HYDROXYETHYL)-4-(4-HYDROXYBENZYLIDEN
HETNAM   2 GYS E)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      GYS    C14 H15 N3 O5

RESIDUE   GYT     99
CONECT      CBV    4 CBU HBV1 HBV2 HBV3
CONECT      CBU    3 CBV  OBW  NBT
CONECT      OBW    1 CBU
CONECT      NBT    3 CBU  CBS  HBT
CONECT      CBS    4 NBT  CBQ  CBJ  HBS
CONECT      CBQ    4 CBS  OBR  CBO  HBQ
CONECT      OBR    2 CBQ  HBR
CONECT      CBO    4 CBQ  OBP  CBL  HBO
CONECT      OBP    2 CBO  HBP
CONECT      CBL    4 CBO  CBM  OBK  HBL
CONECT      CBM    4 CBL  OBN HBM1 HBM2
CONECT      OBN    2 CBM  HBN
CONECT      OBK    2 CBL  CBJ
CONECT      CBJ    4 CBS  OBK  OBI  HBJ
CONECT      OBI    2 CBJ  CAA
CONECT      CAA    3 OBI  OAB  NAC
CONECT      OAB    1 CAA
CONECT      NAC    3 CAA  CAD  HAC
CONECT      CAD    4 NAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  OAG HAF1 HAF2
CONECT      OAG    2 CAF  CAH
CONECT      CAH    4 OAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  OAJ HAI1 HAI2
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  OAM HAL1 HAL2
CONECT      OAM    2 CAL  CAN
CONECT      CAN    4 OAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  NAQ HAP1 HAP2
CONECT      NAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 NAQ  OAS  O1
CONECT      OAS    1 CAR
CONECT      O1     2 CAR  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C1   C3   N2   H2
CONECT      N2     3 C2   CAX  HC
CONECT      CAX    3 N2   CAZ  OAY
CONECT      CAZ    4 CAX HAZ1 HAZ2 HAZ3
CONECT      OAY    1 CAX
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBV3    1 CBV
CONECT      HBT    1 NBT
CONECT      HBS    1 CBS
CONECT      HBQ    1 CBQ
CONECT      HBJ    1 CBJ
CONECT      HBR    1 OBR
CONECT      HBO    1 CBO
CONECT      HBP    1 OBP
CONECT      HBL    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT      HBN    1 OBN
CONECT      HAC    1 NAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAQ    1 NAQ
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      HC     1 N2
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
END   
HET    GYT             99
HETNAM     GYT BIS-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYLOXYCARBO
HETNAM   2 GYT NYL)-4,7,10-TRIOXA-1,13-TRIDECANEDIAMINE
FORMUL      GYT    C28 H50 N4 O17

RESIDUE   GYU     43
CONECT      C1     3 O1A  O1B  NAC
CONECT      O1A    1 C1
CONECT      O1B    2 C1   C15
CONECT      C12    4 C13  NAC H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C5     4 N5   C6   C15  H5
CONECT      N5     3 C5   C10  HA
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HB
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HC
CONECT      C15    4 O1B  C5   O8   H15
CONECT      O8     2 C15  C8
CONECT      NAC    3 C1   C12  HAC
CONECT      C8     4 C7   O8   C9   H8
CONECT      C9     4 C8   O9  H9C1 H9C2
CONECT      O9     2 C9   H9
CONECT      HAC    1 NAC
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H5     1 C5
CONECT      HA     1 N5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HB     1 O6
CONECT      H7     1 C7
CONECT      HC     1 O7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H9     1 O9
END   
HET    GYU             43
HETNAM     GYU 2-(ACETYLAMINO)-2-DEOXY-1-O-(PROPYLCARBAMOYL)-ALPHA-D-G
HETNAM   2 GYU LUCOPYRANOSE
FORMUL      GYU    C12 H22 N2 O7

RESIDUE   GYV     34
CONECT      ND3    3 C1  HD31 HD32
CONECT      C1     3 ND3  O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1   C15
CONECT      C15    4 O1B  O8   C5   H15
CONECT      O8     2 C15  C8
CONECT      C8     4 O8   C9   C7   H8
CONECT      C9     4 C8   O9  H91C H92C
CONECT      O9     2 C9   H9
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   HA
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HB
CONECT      C5     4 C15  C6   N5   H5
CONECT      N5     3 C5   C10  HC
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT     HD31    1 ND3
CONECT     HD32    1 ND3
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H7     1 C7
CONECT      H9     1 O9
CONECT      HA     1 O7
CONECT      H6     1 C6
CONECT      HB     1 O6
CONECT      HC     1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    GYV             34
HETNAM     GYV 2-(ACETYLAMINO)-1-O-CARBAMOYL-2-DEOXY-ALPHA-D-GLUCOPYRA
HETNAM   2 GYV NOSE
FORMUL      GYV    C9 H16 N2 O7

RESIDUE   GZ2     22
CONECT      O13    1 C11
CONECT      C11    3 O13  C12  C10
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   N6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      N6     3 C7   C5   HN6
CONECT      C5     3 N6   N4   N1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C5   N2   HN1
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN6    1 N6
CONECT      HN1    1 N1
END   
HET    GZ2             22
HETNAM     GZ2 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one
FORMUL      GZ2    C7 H9 N5 O1

RESIDUE   GZC     50
CONECT      NAA    3 CAB HNAA HNAB
CONECT      CAB    3 NAA  NAC  NAM
CONECT      NAC    3 CAB  CAD HNAC
CONECT      CAD    3 NAC  CAE  CAN
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAP  HAF
CONECT      CAG    3 CAH  CAS  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  NAJ  CAU
CONECT      NAJ    3 CAI  CAK HNAJ
CONECT      CAK    3 NAJ  NAL  NAV
CONECT      NAL    3 CAK HNAL HNAD
CONECT      NAM    2 CAB HNAM
CONECT      CAN    3 CAD  CAO  HAN
CONECT      CAO    3 CAN  CAP  CAW
CONECT      CAP    3 CAF  CAO  OAQ
CONECT      OAQ    2 CAP HOAQ
CONECT      OAR    2 CAS HOAR
CONECT      CAS    3 CAG  OAR  CAT
CONECT      CAT    3 CAS  CAU  CBB
CONECT      CAU    3 CAI  CAT  HAU
CONECT      NAV    2 CAK HNAV
CONECT      CAW    3 CAO  NAX  HAW
CONECT      NAX    2 CAW  CAY
CONECT      CAY    4 NAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  NBA  HAZ HAZA
CONECT      NBA    2 CAZ  CBB
CONECT      CBB    3 CAT  NBA  HBB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HNAJ    1 NAJ
CONECT     HNAL    1 NAL
CONECT     HNAD    1 NAL
CONECT     HNAM    1 NAM
CONECT      HAN    1 CAN
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT      HAU    1 CAU
CONECT     HNAV    1 NAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBB    1 CBB
END   
HET    GZC             50
HETNAM     GZC N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hy
HETNAM   2 GZC droxybenzene-3,1-diyl)]}diguanidine
FORMUL      GZC    C18 H22 N8 O2

RESIDUE   GZL     24
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C3   C5   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   C6
CONECT      O4     2 C4   H4
CONECT      C6     4 C5   O3   O6   H61
CONECT      O5     2 C5   H5
CONECT      O6     2 C6   H6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H2     1 O2
CONECT      H41    1 C4
CONECT      H4     1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H5     1 O5
CONECT      H6     1 O6
END   
HET    GZL             24
HETNAM     GZL BETA-D-GALACTOFURANOSE
FORMUL      GZL    C6 H12 O6

RESIDUE   GZZ     66
CONECT      NH1    2 CZ1 HHN1
CONECT      NH2    3 CZ1 HH21 HH22
CONECT      CZ1    3 NH1  NH2  NE1
CONECT      NE1    3 CZ1  C1  HN1E
CONECT      C1     4 NE1  C2  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   N9  HC81 HC82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  NE2 H171 H172
CONECT      NE2    3 C17  CZ2 HN2E
CONECT      CZ2    3 NE2  NH3  NH4
CONECT      NH3    3 CZ2 HH31 HH32
CONECT      NH4    2 CZ2 HHN4
CONECT     HHN1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HN1E    1 NE1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HN2E    1 NE2
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT     HHN4    1 NH4
END   
HET    GZZ             66
HETSYN     GZZ GUAZATINE
HETNAM     GZZ N-{8-[(8-{[(E)-AMINO(IMINO)METHYL]AMINO}OCTYL)AMINO]OCT
HETNAM   2 GZZ YL}GUANIDINE
FORMUL      GZZ    C18 H41 N7

RESIDUE     H      1
END   
HET    H                1
HETNAM     H   ETNAM H HYDROGEN ATOM
FORMUL      H      H1

RESIDUE   H01     78
CONECT      N1     3 C11  C14  HN1
CONECT      C11    3 N1   C12  C45
CONECT      C12    3 C11  C13  S1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C13    3 C12  C14  C26
CONECT      C15    3 C14  C21  H15
CONECT      C14    3 N1   C13  C15
CONECT      C16    4 C23 H161 H162 H163
CONECT      O3     2 S1   HO3
CONECT      O4     2 S2   HO4
CONECT      C21    3 C15  C22  N2
CONECT      C22    3 C21  C23  S2
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 C23  C25  N2
CONECT      C25    3 C24  C31  H25
CONECT      C26    4 C13 H261 H262 H263
CONECT      O41    1 C49
CONECT      C49    3 O41  O42  C48
CONECT      O42    2 C49 HO42
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C33 H471 H472
CONECT      C33    3 C47  C32  C34
CONECT      C32    3 C33  C46  C31
CONECT      C46    4 C32 H461 H462 H463
CONECT      C31    3 C25  C32  N3
CONECT      N3     3 C31  C34  HN3
CONECT      C34    3 C33  N3   C35
CONECT      C35    3 C34  C41  H35
CONECT      C41    3 C35  N4   C42
CONECT      N4     3 C41  C44  HN4
CONECT      C42    3 C41  C37  C43
CONECT      C37    4 C42  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O32  O31
CONECT      O32    2 C39 HO32
CONECT      O31    1 C39
CONECT      C43    3 C42  C36  C44
CONECT      C36    4 C43 H361 H362 H363
CONECT      C44    3 N4   C43  C45
CONECT      C45    3 C11  C44  H45
CONECT      S1     4 C12  O1   O2   O3
CONECT      N2     3 C21  C24  HN2
CONECT      S2     4 O4   C22  O5   O6
CONECT      O5     1 S2
CONECT      O6     1 S2
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HO42    1 O42
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HN3    1 N3
CONECT      H35    1 C35
CONECT      HN4    1 N4
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HO32    1 O32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H45    1 C45
CONECT      HN2    1 N2
END   
HET    H01             78
HETSYN     H01 3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROP
HETSYN   2 H01 ORPHYRIN-2,18-DIYL)DIPROPANOIC ACID
HETNAM     H01 PROTOPORPHYRIN IX 2,4-DISULFONIC ACID
FORMUL      H01    C30 H32 N4 O10 S2

RESIDUE   H02     85
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      CAA    4 CBA  C3A HAA1 HAA2
CONECT      C3A    3 CAA  C2A  C4A
CONECT      C2A    3 C3A  CMA  C1A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      NA     3 C1A  C4A  HNA
CONECT      C4A    3 C3A  NA   CHB
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  NB   C2B
CONECT      NB     3 C1B  CCB  C4B
CONECT      CCB    4 NB  HCB1 HCB2 HCB3
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      C4B    3 NB   C3B  CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 C1C  C4C  HNC
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    2 CGC HO1C
CONECT      O2C    1 CGC
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  ND   C2D
CONECT      ND     3 C1D  C4D  HND
CONECT      C4D    3 CHA  ND   C3D
CONECT      C3D    3 C4D  CMD  C2D
CONECT      CMD    4 C3D HMD1 HMD2 HMD3
CONECT      C2D    3 C1D  C3D  CAD
CONECT      CAD    4 C2D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD HO1D
CONECT      O2D    1 CGD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHA    1 CHA
CONECT      HNA    1 NA
CONECT      HHB    1 CHB
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HHC    1 CHC
CONECT      HNC    1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HO1C    1 O1C
CONECT      HHD    1 CHD
CONECT      HND    1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO1D    1 O1D
END   
HET    H02             85
HETSYN     H02 3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYD
HETSYN   2 H02 ROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID
HETNAM     H02 N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID
FORMUL      H02    C35 H42 N4 O4

RESIDUE   H06     33
CONECT      O      1 C7
CONECT      C1     3 N1   C2   N2
CONECT      N1     2 C1   HN1
CONECT      C2     3 C1   C3   C14
CONECT      N2     3 C1   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N4   C6
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 N3   C7   HN4
CONECT      C5     3 C4   C6   C13
CONECT      N5     2 C9   C10
CONECT      C6     3 N3   C5   H6
CONECT      C7     3 O    N4   C8
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 N5   C8   H9
CONECT      C10    3 N5   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    H06             33
HETNAM     H06 (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
FORMUL      H06    C14 H13 N5 O1

RESIDUE   H0E     61
CONECT      C22    3 C21  C23  H22
CONECT      O1     2 C5   HO1
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C20    3 C19  C21  H20
CONECT      N1     2 C4   C3
CONECT      S1     4 C8   O2   O3   N3
CONECT      C16    4 C15  C17  N3   H16
CONECT      C17    4 C16  O4   H17 H17A
CONECT      C11    3 C6   C10  N2
CONECT      C5     4 O1   C4   C6   H5
CONECT      C4     3 N1   C5   N2
CONECT      C3     4 N1   C2   H3   H3A
CONECT      C6     3 C11  C5   C7
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C3   C1   C12  C24
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 S1   C9   C7
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C11  C9   H10
CONECT      N2     3 C11  C4   C12
CONECT      C12    4 C2   N2   H12 H12A
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N3     3 S1   C16  C13
CONECT      C13    4 C14  N3   H13 H13A
CONECT      O4     2 C17  C18
CONECT      C18    3 O4   C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C18  H23
CONECT      C24    4 C2   H24 H24A H24B
CONECT      H22    1 C22
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    H0E             61
HETNAM     H0E (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin
HETNAM   2 H0E -1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol
HETNAM   3 H0E -10-ol
FORMUL      H0E    C24 H29 N3 O4 S1

RESIDUE   H0K     45
CONECT      O2     2 C19  H15
CONECT      C19    3 O2   C18  C20
CONECT      C18    3 C19  C17  H14
CONECT      C17    3 C18  C16  H13
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C16  H17
CONECT      C16    3 C17  C21  C13
CONECT      C13    3 C16  C12  C14
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  C10  H9
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C10  H12
CONECT      C10    3 C11  C15  C9
CONECT      C9     3 C10  C7   N2
CONECT      C7     3 C9   C6   C8
CONECT      C6     4 C7   C5   H7   H8
CONECT      N2     3 C9   N1   H1
CONECT      N1     2 N2   C8
CONECT      C8     3 C7   N1   C22
CONECT      C22    3 C8   C5   C23
CONECT      C5     3 C6   C22  C4
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   H5
CONECT      C23    3 C22  C2   H18
CONECT      C2     3 C3   C23  C1
CONECT      C1     4 C2   O1   H3   H4
CONECT      O1     2 C1   H2
CONECT      H15    1 O2
CONECT      H14    1 C18
CONECT      H13    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H10    1 C12
CONECT      H9     1 C11
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H1     1 N2
CONECT      H6     1 C4
CONECT      H5     1 C3
CONECT      H18    1 C23
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H2     1 O1
END   
HET    H0K             45
HETNAM     H0K 4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3
HETNAM   2 H0K -yl]biphenyl-4-ol
FORMUL      H0K    C23 H18 N2 O2

RESIDUE   H0Y     48
CONECT      O82    2 C28  H82
CONECT      C28    3 O82  O81  C24
CONECT      O81    1 C28
CONECT      C24    3 C28  N23  C25
CONECT      N23    2 C24  C22
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C22  H27
CONECT      C22    3 N23  C27  C19
CONECT      C19    3 C22  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C21  C15  C17
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C12
CONECT      C12    3 C13  C17  N11
CONECT      N11    2 C12  N10
CONECT      N10    3 N11  C8   H10
CONECT      C8     3 N10  S9   N7
CONECT      S9     2 C8   C4
CONECT      C4     3 S9   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H82    1 O82
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H10    1 N10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    H0Y             48
HETNAM     H0Y 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di
HETNAM   2 H0Y hydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
FORMUL      H0Y    C23 H18 N4 O2 S1

RESIDUE   H10     52
CONECT      C1     4 O2   C18  C25  C26
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C15
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     4 C7   N9   C14  H8
CONECT      N9     3 C8   C10  O13
CONECT      C10    3 N9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 HN12 HN1A
CONECT      O13    2 N9  HO13
CONECT      C14    4 C8   H14 H14A H14B
CONECT      C15    3 C5   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C3   C16  H17
CONECT      C18    4 C1   C19  H18 H18A
CONECT      C19    4 C18  C20  C24  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C19  C23  H24 H24A
CONECT      C25    4 C1   C23  H25 H25A
CONECT      C26    4 C1   C21  H26 H26A
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    H10             52
HETNAM     H10 1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7
HETNAM   2 H10 ~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea
FORMUL      H10    C21 H26 N2 O3

RESIDUE   H11     45
CONECT      C4     3 N17  S    N
CONECT      C5     4 C    C3   H5   H5A
CONECT      C6     4 C    H6   H6A  H6B
CONECT      C7     4 C8   C9   N17  H7
CONECT      C8     4 C7   C10  H8   H8A
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C15    4 C3   H15 H15A H15B
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    4 C13  C9   H14 H14A
CONECT      C9     4 C7   C14  H9   H9A
CONECT      N17    3 C4   C7  HN17
CONECT      S      2 C4   C
CONECT      N      2 C4   C2
CONECT      C2     3 N    O    C
CONECT      O      1 C2
CONECT      C      4 C5   C6   S    C2
CONECT      C3     4 C5   C15  H3   H3A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN17    1 N17
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    H11             45
HETNAM     H11 (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-
HETNAM   2 H11 4(5H)-one
FORMUL      H11    C15 H26 N2 O1 S1

RESIDUE   H12     44
CONECT      CA     4 CB   CF   O4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H12             44
HETNAM     H12 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE
FORMUL      H12    C18 H22 Cl1 N1 O2

RESIDUE   H13     66
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    H13             66
HETNAM     H13 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t
HETNAM   2 H13 ridecanamide
FORMUL      H13    C23 H39 N1 O3

RESIDUE   H14     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HOB    1 OB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    H14             24
HETSYN     H14 BETA-HYDROXY-PHENYLALANINE, THREO-BETA-HYDROXY-L-PHENYL
HETSYN   2 H14 ALANINE, (BETAS)-BETA-HYDROXY-L-PHENYLALANINE, L-THREO-
HETSYN   3 H14 3-PHENYLSERINE, L-THREO-BETA-PHENYLSERINE, 3-HYDROXY-L-
HETSYN   4 H14 PHENYLALANINE
HETNAM     H14 (2S,3R)-BETA-HYDROXY-PHENYLALANINE
FORMUL      H14    C9 H11 N1 O3

RESIDUE   H15     72
CONECT      O21    1 C21
CONECT      C21    3 O21  N2   C22
CONECT      N2     3 C21  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O4     2 C4   HO4
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    H15             72
HETNAM     H15 N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]p
HETNAM   2 H15 entadecanamide
FORMUL      H15    C25 H43 N1 O3

RESIDUE   H16     44
CONECT      CA     4 CB   CF   S4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   S4   C3
CONECT      S4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H16             44
HETNAM     H16 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-
HETNAM   2 H16 ONE
FORMUL      H16    C18 H22 Cl1 N1 O1 S1

RESIDUE   H18     45
CONECT      CA     4 CB   CF   S4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   S4   C3
CONECT      S4     3 CA   C4   OS
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      OS     1 S4
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H18             45
HETNAM     H18 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-
HETNAM   2 H18 ONE
FORMUL      H18    C18 H22 Cl1 N1 O2 S1

RESIDUE   H1D     33
CONECT      O      2 C    HO
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA  HN1A  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    H1D             33
HETNAM     H1D (2S)-2-AMINO-4-[(2R,3S)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM
HETNAM   2 H1D OYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      H1D    C8 H16 N2 O6 S1

RESIDUE   H1I     71
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   S9   N10
CONECT      S9     2 C4   C8
CONECT      N10    3 C8   N11  H10
CONECT      N11    2 N10  C12
CONECT      C12    3 N11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  O18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O18  C19
CONECT      O18    2 C14  C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  S25
CONECT      C24    3 C19  C23  H24
CONECT      S25    4 C23  O25  O26  N26
CONECT      O25    1 S25
CONECT      O26    1 S25
CONECT      N26    3 S25  C27  H26
CONECT      C27    3 N26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 N26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    H1I             71
HETNAM     H1I N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)fur
HETNAM   2 H1I an-2-yl)phenylsulfonyl)-6-phenylhexanamide
FORMUL      H1I    C31 H30 N4 O4 S2

RESIDUE   H1K     34
CONECT      O1     1 C4
CONECT      C4     3 O1   N2   N1
CONECT      N2     3 C4   C5   H3
CONECT      C5     3 N2   C8   N3
CONECT      C8     3 C5   N4   H6
CONECT      N4     2 C8   C7
CONECT      C7     3 N4   C6   H5
CONECT      C6     3 C7   N3   H4
CONECT      N3     2 C5   C6
CONECT      N1     3 C4   C3   H2
CONECT      C3     3 N1   C2   C9
CONECT      C2     3 C3   C1   H1
CONECT      C9     3 C3   O2   C11
CONECT      O2     2 C9   C10
CONECT      C10    4 O2   H9   H7   H8
CONECT      C11    3 C9   C12  H10
CONECT      C12    3 C11  C1   O3
CONECT      C1     3 C2   C12  CL
CONECT      CL     1 C1
CONECT      O3     2 C12  C13
CONECT      C13    4 O3   H12  H11  H13
CONECT      H3     1 N2
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H2     1 N1
CONECT      H1     1 C2
CONECT      H9     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H10    1 C11
CONECT      H12    1 C13
CONECT      H11    1 C13
CONECT      H13    1 C13
END   
HET    H1K             34
HETNAM     H1K 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea
FORMUL      H1K    C13 H13 Cl1 N4 O3

RESIDUE   H1L     35
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C2A  O2   H2
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C2   C3
CONECT      C3     3 O2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   O8
CONECT      O8     2 C8   C9
CONECT      C9     3 O8   N9   C14
CONECT      N9     2 C9   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C9   C13  CL1
CONECT      CL1    1 C14
CONECT      H1B    1 O1B
CONECT      H2     1 C2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
END   
HET    H1L             35
HETSYN     H1L HALOXYFOP INHIBITOR, R enantiomer
HETNAM     H1L (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ox
HETNAM   2 H1L y}phenoxy)propanoic acid
FORMUL      H1L    C15 H11 Cl1 F3 N1 O4

RESIDUE   H1M     33
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      O1     2 C9   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    H1M             33
HETNAM     H1M methyl 2-deoxy-2-(2-hydroxyethyl)-alpha-D-mannopyranosi
HETNAM   2 H1M de
FORMUL      H1M    C9 H18 O6

RESIDUE   H1N     69
CONECT      CAJ    4 CAL  NAI HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAW HAL1 HAL2
CONECT      CAW    4 CAL  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAK HAV1 HAV2
CONECT      CAK    4 CAV  NAI HAK1 HAK2
CONECT      NAI    3 CAJ  CAK  CAH
CONECT      CAH    4 NAI  CAG HAH1 HAH2
CONECT      CAG    3 CAH  CAS  CAF
CONECT      CAS    3 CAG  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAQ    3 CAR  CAE  NAP
CONECT      NAP    2 CAQ  CAO
CONECT      CAO    3 NAP  CAN  CBD
CONECT      CAN    3 CAO  CAM  CAD
CONECT      CAM    3 CAN  CAC  HAM
CONECT      CAC    3 CAM  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAD    3 CAN  CAB  HAD
CONECT      CBD    4 CAO  CBC  CBJ  HC1
CONECT      CBC    3 CBD  CBB  CBH
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  OBK  NBI
CONECT      OBK    1 CBJ
CONECT      NBI    3 CBJ  CBH  HBI
CONECT      CBH    3 CBC  NBI  CBG
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBA  HBF
CONECT      CBA    3 CBB  CBF  NAZ
CONECT      NAZ    3 CBA  SAY  HAZ
CONECT      SAY    4 NAZ  OBE  OAU  CAX
CONECT      OBE    1 SAY
CONECT      OAU    1 SAY
CONECT      CAX    4 SAY  CAT HAX1 HAX2
CONECT      CAT    4 CAX HAT1 HAT2 HAT3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HBB    1 CBB
CONECT      HBI    1 NBI
CONECT      HBG    1 CBG
CONECT      HBF    1 CBF
CONECT      HAZ    1 NAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HC1    1 CBD
END   
HET    H1N             69
HETSYN     H1N HESPERIDIN
HETNAM     H1N N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]
HETNAM   2 H1N IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMI
HETNAM   3 H1N DE
FORMUL      H1N    C29 H32 N4 O3 S1

RESIDUE   H1S     50
CONECT      C1     4 C2   O3   C4   H1
CONECT      C2     4 C1   O5   C6   H2
CONECT      O3     2 C1   C7
CONECT      C4     4 C1   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      C6     4 C2   O11  H61  H62
CONECT      C7     4 O3   C12  O13  H7
CONECT      C8     4 C4   C10  N14  H8
CONECT      O9     2 C4   HO9
CONECT      C10    4 O5   C8   O15  H10
CONECT      O11    2 C6   S16
CONECT      C12    4 C7   C17  O18  H12
CONECT      O13    2 C7   C19
CONECT      N14    3 C8   S20  H14
CONECT      O15    2 C10  H15
CONECT      S16    4 O11  O21  O22  O23
CONECT      C17    4 C12  C24  O25  H17
CONECT      O18    2 C12  S26
CONECT      C19    3 O13  C24  C27
CONECT      S20    4 N14  O28  O29  O30
CONECT      O21    1 S16
CONECT      O22    1 S16
CONECT      O23    1 S16
CONECT      C24    3 C17  C19  H24
CONECT      O25    2 C17  H25
CONECT      S26    4 O18  O31  O32  O33
CONECT      C27    3 C19  O34  O35
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      O30    1 S20
CONECT      O31    1 S26
CONECT      O32    1 S26
CONECT      O33    1 S26
CONECT      O34    1 C27
CONECT      O35    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 O15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 O25
END   
HET    H1S             50
HETNAM     H1S HEPARIN DISACCHARIDE I-S
FORMUL      H1S    C12 H15 N1 O19 S3 4-

RESIDUE   H20     44
CONECT      CA     4 CB   CF   O4   HA
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CA   CE   HF1  HF2
CONECT      N1     3 C6   C2   HN1
CONECT      C6     3 N1   O2   C5
CONECT      O2     1 C6
CONECT      C5     3 C6   C4   C11
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 CA   C4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      CL     1 C8
CONECT      C11    4 C5   C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    H20             44
HETNAM     H20 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ON
HETNAM   2 H20 E
FORMUL      H20    C18 H22 Cl1 N1 O2

RESIDUE   H21     46
CONECT      F3     1 C17
CONECT      C17    3 F3   C11  C16
CONECT      C11    3 C17  C9   H11
CONECT      C9     3 C11  N1   C26
CONECT      N1     3 C9   C21  C8
CONECT      C21    3 N1   C29  H21
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C23    3 C30  C8   H23
CONECT      C8     3 N1   C23  O25
CONECT      O25    1 C8
CONECT      C26    3 C9   C28  H26
CONECT      C28    3 C26  C16  H28
CONECT      C16    3 C17  C28  N15
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O27  C22
CONECT      O27    1 C14
CONECT      C22    4 C14  N4  H221 H222
CONECT      N4     3 C22  C20  N5
CONECT      C20    3 N4   N2   H20
CONECT      N7     3 C5   C1   H7
CONECT      C5     3 N7   O24  C2
CONECT      O24    1 C5
CONECT      C2     3 C5   C12  S3
CONECT      C12    3 C2   C19  H12
CONECT      C19    3 C12  C10  H19
CONECT      S3     2 C2   C10
CONECT      C10    3 C19  S3   CL1
CONECT      CL1    1 C10
CONECT      N2     2 C20  C1
CONECT      N5     2 N4   C1
CONECT      C1     3 N7   N2   N5
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H15    1 N15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H19    1 C19
END   
HET    H21             46
HETNAM     H21 5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)ph
HETNAM   2 H21 enyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene
HETNAM   3 H21 -2-carboxamide
FORMUL      H21    C20 H14 Cl1 F1 N6 O3 S1

RESIDUE   H22     52
CONECT      F3     1 C17
CONECT      C17    3 F3   C11  C16
CONECT      C11    3 C17  C9   H11
CONECT      C9     3 C11  N1   C26
CONECT      N1     3 C9   C21  C8
CONECT      C21    3 N1   C29  H21
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C23    3 C30  C8   H23
CONECT      C8     3 N1   C23  O25
CONECT      O25    1 C8
CONECT      C26    3 C9   C28  H26
CONECT      C28    3 C26  C16  H28
CONECT      C16    3 C17  C28  N15
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O27  C22
CONECT      O27    1 C14
CONECT      C22    4 C14  N4  H221 H222
CONECT      N4     3 C22  C20  C31
CONECT      C20    4 N4   C24 H201 H202
CONECT      C24    4 C20  C34  N7   H24
CONECT      C34    4 C24  C31 H341 H342
CONECT      C31    4 N4   C34 H311 H312
CONECT      N7     3 C24  C5   H7
CONECT      C5     3 N7   O24  C2
CONECT      O24    1 C5
CONECT      C2     3 C5   C12  S3
CONECT      C12    3 C2   C19  H12
CONECT      C19    3 C12  C10  H19
CONECT      S3     2 C2   C10
CONECT      C10    3 C19  S3   CL1
CONECT      CL1    1 C10
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H15    1 N15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H24    1 C24
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H19    1 C19
END   
HET    H22             52
HETNAM     H22 5-chloro-N-[(3R)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-
HETNAM   2 H22 yl)phenyl]amino}-2-oxoethyl)pyrrolidin-3-yl]thiophene-2
HETNAM   3 H22 -carboxamide
FORMUL      H22    C22 H20 Cl1 F1 N4 O3 S1

RESIDUE   H23     49
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAI    4 CAA  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  PAT  PAU  OAD
CONECT      PAT    4 CAS  OAE  OAF  OAB
CONECT      OAE    2 PAT HOAE
CONECT      OAF    1 PAT
CONECT      OAB    2 PAT HOAB
CONECT      PAU    4 CAS  OAG  OAH  OAC
CONECT      OAG    1 PAU
CONECT      OAH    2 PAU HOAH
CONECT      OAC    2 PAU HOAC
CONECT      OAD    2 CAS HOAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
xxCONECT     HOAE    1 OAE
xxCONECT     HOAB    1 OAB
xxCONECT     HOAH    1 OAH
xxCONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
END   
HET    H23             49
HETNAM     H23 (1-HYDROXYDODECANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
FORMUL      H23    C12 H28 O7 P2

RESIDUE   H24     45
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C7   C10  C26
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C26
CONECT      C14    4 C13  C15  C18  N25
CONECT      C15    4 C14 H151 H152 H153
CONECT      C18    4 C14  C19 H181 H182
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C23
CONECT      C22    4 N21 H221 H222 H223
CONECT      C23    3 N21  N24  N25
CONECT      N24    3 C23 H241 H242
CONECT      N25    2 C14  C23
CONECT      C26    3 C9   C13  H26
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H26    1 C26
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    H24             45
HETNAM     H24 (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5
HETNAM   2 H24 ,6-dihydropyrimidin-4(3H)-one
FORMUL      H24    C19 H21 N3 O2

RESIDUE   H25     53
CONECT      F3     1 C17
CONECT      C17    3 F3   C11  C16
CONECT      C11    3 C17  C9   H11
CONECT      C9     3 C11  N1   C26
CONECT      N1     3 C9   C21  C8
CONECT      C21    3 N1   C29  H21
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C23    3 C30  C8   H23
CONECT      C8     3 N1   C23  O25
CONECT      O25    1 C8
CONECT      C26    3 C9   C28  H26
CONECT      C28    3 C26  C16  H28
CONECT      C16    3 C17  C28  N15
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O27  C22
CONECT      O27    1 C14
CONECT      C22    4 C14  N4  H221 H222
CONECT      N4     3 C22  C31  C20
CONECT      C31    4 N4   C34 H311 H312
CONECT      C34    4 C31  O33  C6   H34
CONECT      O33    2 C34  H33
CONECT      C20    4 N4   C6  H201 H202
CONECT      C6     4 C34  C20  N7   H6
CONECT      N7     3 C6   C5   H7
CONECT      C5     3 N7   O24  C2
CONECT      O24    1 C5
CONECT      C2     3 C5   C12  S3
CONECT      C12    3 C2   C19  H12
CONECT      C19    3 C12  C10  H19
CONECT      S3     2 C2   C10
CONECT      C10    3 C19  S3   CL1
CONECT      CL1    1 C10
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H15    1 N15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H6     1 C6
CONECT      H34    1 C34
CONECT      H33    1 O33
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H19    1 C19
END   
HET    H25             53
HETNAM     H25 5-Chloro-thiophene-2-carboxylic acid ((3S,4S)-1-{[2-flu
HETNAM   2 H25 oro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarbamoyl]-methyl}-
HETNAM   3 H25 4-hydroxy-pyrrolidin-3-yl)-amide
FORMUL      H25    C22 H20 Cl1 F1 N4 O4 S1

RESIDUE   H26     32
CONECT      OAD    1 PAT
CONECT      PAT    4 OAD  OAE  OAC  CAJ
CONECT      OAE    2 PAT HOAE
CONECT      OAC    2 PAT HOAC
CONECT      CAJ    4 PAT  CAH  HAJ HAJA
CONECT      CAH    4 CAJ  OAN  HAH HAHA
CONECT      OAN    2 CAH  CAG
CONECT      CAG    4 OAN  CAI  HAG HAGA
CONECT      CAI    4 CAG  N9   HAI HAIA
CONECT      N9     3 CAI  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOAE    1 OAE
xxCONECT     HOAC    1 OAC
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN1    1 N1
END   
HET    H26             32
HETSYN     H26 9-(2-phosphonoethoxyethyl)hypoxanthine
HETNAM     H26 {2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}pho
HETNAM   2 H26 sphonic acid
FORMUL      H26    C9 H13 N4 O5 P1

RESIDUE   H2A     60
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H21A  H22
CONECT      C3     4 C2   C3'  C4   H3
CONECT      C3'    4 C3   O1  H3'1 H3'2
CONECT      C4     4 C3   C4'  N5   H4
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 N5   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  N21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    1 C18
CONECT      N21    3 C17  C22  H21
CONECT      C22    3 N21  O23  C24
CONECT      O23    1 C22
CONECT      C24    4 C22  N25 H241 H242
CONECT      N25    4 C24 H251 H252 H253
CONECT      O1     2 C3'  C1
CONECT      C1     3 O1   O2   C26
CONECT      O2     1 C1
CONECT      C26    4 C1  H261 H262 H263
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H21    1 N21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H253    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    H2A             60
HETNAM     H2A (6R,7R)-3-[(ACETYLOXY)METHYL]-7-{[(6S)-6-(GLYCYLAMINO)-
HETNAM   2 H2A 7-OXIDO-7-OXOHEPTANOYL]AMINO}-8-OXO-5-THIA-1-AZABICYCLO
HETNAM   3 H2A [4.2.0]OCTANE-2-CARBOXYLATE
FORMUL      H2A    C19 H27 N4 O9 S1 1-

RESIDUE   H2B     30
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H22  H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      N8     3 C8A  C7   H8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9  H9O1
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H113 H112 H111
CONECT      O10    2 C10 H1O1
CONECT      H22    1 N2
CONECT      H21    1 N2
CONECT      H8     1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H9O1    1 O9
CONECT      H10    1 C10
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H1O1    1 O10
END   
HET    H2B             30
HETSYN     H2B QUINONOID 7,8-TETRAHYDROBIOPTERIN
HETNAM     H2B 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDI
HETNAM   2 H2B N-4-ONE
FORMUL      H2B    C9 H13 N5 O3

RESIDUE   H2K     40
CONECT      N6     1 C15
CONECT      C15    2 N6   C13
CONECT      C13    3 C15  N4   C14
CONECT      N4     2 C13  C12
CONECT      C12    3 N4   C11  H13
CONECT      C14    3 C13  N5   H14
CONECT      N5     2 C14  C11
CONECT      C11    3 C12  N5   N3
CONECT      N3     3 C11  C10  H12
CONECT      C10    3 N3   O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C9   H11
CONECT      C9     3 N2   C16  C4
CONECT      C16    3 C9   C1   H15
CONECT      C1     3 C16  CL   C2
CONECT      CL     1 C1
CONECT      C4     3 C9   C3   O1
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   H1
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   C8   C6   H3
CONECT      C8     4 C5   N1   H9   H10
CONECT      N1     3 C8   C7   H8
CONECT      C7     4 N1   C6   H6   H7
CONECT      C6     4 C5   C7   H4   H5
CONECT      H13    1 C12
CONECT      H14    1 C14
CONECT      H12    1 N3
CONECT      H11    1 N2
CONECT      H15    1 C16
CONECT      H2     1 C3
CONECT      H1     1 C2
CONECT      H3     1 C5
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H8     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H4     1 C6
CONECT      H5     1 C6
END   
HET    H2K             40
HETNAM     H2K 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cya
HETNAM   2 H2K nopyrazin-2-yl)urea
FORMUL      H2K    C16 H15 Cl1 N6 O2

RESIDUE   H2P     32
CONECT      C1     4 C2   C7   O1   O5
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 C1   H71  H72  H73
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      P      4 O1   OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    H2P             32
HETNAM     H2P HEPTULOSE-2-PHOSPHATE
FORMUL      H2P    C7 H15 O9 P1

RESIDUE   H2S      3
CONECT      S      2 HS1  HS2
CONECT      HS1    1 S
CONECT      HS2    1 S
END   
HET    H2S              3
HETSYN     H2S HYDROGEN SULFIDE
HETNAM     H2S HYDROSULFURIC ACID
FORMUL      H2S    H2 S1

RESIDUE   H2U     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    H2U             36
HETNAM     H2U 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE
FORMUL      H2U    C9 H15 N2 O9 P1

RESIDUE   H2V     52
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C5   C6   HN
CONECT      O      2 P    C3
CONECT      P      4 O    O1   O2   O3
CONECT      S      2 C10  C11
CONECT      C1     4 C    C2   C3   C4
CONECT      N1     3 C8   C9   HN1
CONECT      O1     2 P    HO1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N2     3 C12  HN2  H24
CONECT      O2     1 P
CONECT      C3     4 O    C1   H3   H3A
CONECT      O3     2 P    HO3
CONECT      C4     4 C1   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 N    C4   O5
CONECT      O5     1 C5
CONECT      C6     4 N    C7   H6   H6A
CONECT      O6     1 C8
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     1 C11
CONECT      C8     3 N1   O6   C7
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 S    C9   H10 H10A
CONECT      C11    3 S    O7   C12
CONECT      C12    4 N2   C11  H12  H26
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      HN1    1 N1
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H24    1 N2
CONECT      H12    1 C12
CONECT      H26    1 C12
END   
HET    H2V             52
HETSYN     H2V S-glycyl-4'-phosphopantetheine
HETNAM     H2V S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 H2V utanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
FORMUL      H2V    C13 H26 N3 O8 P1 S1

RESIDUE   H33     21
CONECT      N1     3 C2   C6   C15
CONECT      C2     3 N1   C3   O20
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N1   N5   O19
CONECT      N7     3 C3   C8   H7
CONECT      C8     3 N7   N9   CL
CONECT      N9     2 C4   C8
CONECT      C11    4 N5  H111 H112 H113
CONECT      C15    4 N1  H151 H152 H153
CONECT      O19    1 C6
CONECT      O20    1 C2
CONECT      CL     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H7     1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    H33             21
HETNAM     H33 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
FORMUL      H33    C7 H7 Cl1 N4 O2

RESIDUE   H34     56
CONECT      CAN    4 CBC  CAT HAN1 HAN2
CONECT      CBC    4 CAN  CAP  CAY  HBC
CONECT      CAP    4 CBC  CBB HAP1 HAP2
CONECT      CAY    3 CBC  CAV  CAX
CONECT      CAV    3 CAY  NAA  CBA
CONECT      NAA    3 CAV HAA1 HAA2
CONECT      CBA    3 CAV  CAF  CAZ
CONECT      CAF    3 CBA  CAE  HAF
CONECT      CAE    3 CAF  CAU  HAE
CONECT      CAU    3 CAE  CL1  CAG
CONECT      CL1    1 CAU
CONECT      CAG    3 CAU  CAZ  HAG
CONECT      CAZ    3 CBA  CAG  NAS
CONECT      NAS    2 CAZ  CAX
CONECT      CAX    3 CAY  NAS  CAO
CONECT      CAO    4 CAX  CBB HAO1 HAO2
CONECT      CBB    4 CAP  CAO  CAD  HBB
CONECT      CAD    3 CBB  CAT  HAD
CONECT      CAT    3 CAN  CAD  CAL
CONECT      CAL    4 CAT  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAM HAK1 HAK2
CONECT      CAM    4 CAK  NBD HAM1 HAM2
CONECT      NBD    3 CAM  CAH  NAR
CONECT      CAH    3 NBD  CAW  HAH
CONECT      NAR    2 NBD  NAQ
CONECT      NAQ    2 NAR  CAW
CONECT      CAW    3 CAH  NAQ  CAI
CONECT      CAI    4 CAW  OAB HAI1 HAI2
CONECT      OAB    2 CAI  HAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HBC    1 CBC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HBB    1 CBB
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAD    1 CAD
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAB    1 OAB
END   
HET    H34             56
HETNAM     H34 (1-{4-[(7S,11S)-12-AMINO-3-CHLORO-6,7,10,11-TETRAHYDRO-
HETNAM   2 H34 7,11-METHANOCYCLOOCTA[B]QUINOLIN-9-YL]BUTYL}-1H-1,2,3-T
HETNAM   3 H34 RIAZOL-4-YL)METHANOL
FORMUL      H34    C23 H26 Cl1 N5 O1

RESIDUE   H35     25
CONECT      CAM    3 CAO  CAK  HAM
CONECT      CAO    3 CAM  CAN  HAO
CONECT      CAN    3 CAO  OAL  HAN
CONECT      OAL    2 CAN  CAK
CONECT      CAK    3 CAM  OAL  CAP
CONECT      CAP    4 CAK  N6  HAP1 HAP2
CONECT      N6     3 CAP  C6   H6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    H35             25
HETNAM     H35 N-(FURAN-2-YLMETHYL)-7H-PURIN-6-AMINE
FORMUL      H35    C10 H9 N5 O1

RESIDUE   H37     68
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N1     3 C    CA1  HN1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   C3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 CB2  CD   HG2 HG2A
CONECT      CD     4 CG2  NE   HD   HDA
CONECT      NE     3 CD   CZ2  HNE
CONECT      CZ2    3 NE   NH2  NH1
CONECT      NH2    3 CZ2 HNH2 HNHA
CONECT      NH1    2 CZ2 HNH1
CONECT      C3     4 C2   CL1  H3   H3A
CONECT      CL1    1 C3
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT     HNH1    1 NH1
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    H37             68
HETSYN     H37 FFRCK
HETNAM     H37 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo
HETNAM   2 H37 hexan-3-yl]-L-phenylalaninamide
FORMUL      H37    C25 H33 Cl1 N6 O3

RESIDUE   H3K     43
CONECT      N6     1 C17
CONECT      C17    2 N6   C15
CONECT      C15    3 C17  N4   C16
CONECT      N4     2 C15  C14
CONECT      C14    3 N4   C13  H16
CONECT      C16    3 C15  N5   H17
CONECT      N5     2 C16  C13
CONECT      C13    3 C14  N5   N3
CONECT      N3     3 C13  C12  H15
CONECT      C12    3 N3   O2   N2
CONECT      O2     1 C12
CONECT      N2     3 C12  C11  H14
CONECT      C11    3 N2   C10  C6
CONECT      C10    3 C11  C9   H13
CONECT      C9     3 C10  BR   C8
CONECT      BR     1 C9
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C8   C6   H11
CONECT      C6     3 C11  C7   N1
CONECT      N1     3 C6   C4   C5
CONECT      C4     4 N1   C3   H7   H8
CONECT      C3     4 C4   C2   H6   H5
CONECT      C2     4 C3   C1   H4   H3
CONECT      C5     4 N1   C1   H10  H9
CONECT      C1     4 C2   C5   O1   H1
CONECT      O1     2 C1   H2
CONECT      H16    1 C14
CONECT      H17    1 C16
CONECT      H15    1 N3
CONECT      H14    1 N2
CONECT      H13    1 C10
CONECT      H12    1 C8
CONECT      H11    1 C7
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H6     1 C3
CONECT      H5     1 C3
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H10    1 C5
CONECT      H9     1 C5
CONECT      H1     1 C1
CONECT      H2     1 O1
END   
HET    H3K             43
HETNAM     H3K 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5
HETNAM   2 H3K -cyanopyrazin-2-yl)urea
FORMUL      H3K    C17 H17 Br1 N6 O2

RESIDUE   H3M     14
CONECT      O1     1 C1
CONECT      C1     3 O1   C4   O2
CONECT      C4     3 C1   C5   C3
CONECT      C5     4 C4   H2   H3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     4 C3   O2   O3   H7
CONECT      O2     2 C1   C2
CONECT      O3     2 C2   H8
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C3
CONECT      H7     1 C2
CONECT      H8     1 O3
END   
HET    H3M             14
HETNAM     H3M (5R)-5-hydroxy-3-methylfuran-2(5H)-one
FORMUL      H3M    C5 H6 O3

RESIDUE   H3P     27
CONECT      OAA    2 CAP HOAA
CONECT      CAP    3 OAA  CAL  CAT
CONECT      CAL    3 CAP CLAC  CAI
CONECT     CLAC    1 CAL
CONECT      CAI    3 CAL  CAN  HAI
CONECT      CAN    3 CAI CLAE  CAR
CONECT     CLAE    1 CAN
CONECT      CAR    3 CAN CLAG  CAT
CONECT     CLAG    1 CAR
CONECT      CAT    3 CAP  CAR  CAK
CONECT      CAK    4 CAT  CAU  HAK HAKA
CONECT      CAU    3 CAK  CAS  CAQ
CONECT      CAS    3 CAU CLAH  CAO
CONECT     CLAH    1 CAS
CONECT      CAO    3 CAS CLAF  CAJ
CONECT     CLAF    1 CAO
CONECT      CAJ    3 CAO  CAM  HAJ
CONECT      CAM    3 CAJ CLAD  CAQ
CONECT     CLAD    1 CAM
CONECT      CAQ    3 CAU  CAM  OAB
CONECT      OAB    2 CAQ HOAB
CONECT     HOAA    1 OAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
END   
HET    H3P             27
HETNAM     H3P 2,2'-methanediylbis(3,4,6-trichlorophenol)
FORMUL      H3P    C13 H6 Cl6 O2

RESIDUE   H3R     22
CONECT      C1     3 C2   C3   N3
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C3     3 C1   C12  H3
CONECT      C7     3 C9   C4   H7
CONECT      C8     3 C10  C4   H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      C12    3 C3   N13  C4
CONECT      N13    3 C12  N3   H13
CONECT      C4     3 C7   C8   C12
CONECT      N3     2 C1   N13
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 N13
END   
HET    H3R             22
HETNAM     H3R 5-METHYL-3-PHENYL-1H-PYRAZOLE
FORMUL      H3R    C10 H10 N2

RESIDUE   H3S     47
CONECT      C1     4 C2   O3   C4   H1
CONECT      C2     4 C1   O5   C6   H2
CONECT      O3     2 C1   C7
CONECT      C4     4 C1   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      C6     4 C2   O11  H61  H62
CONECT      C7     4 O3   C12  O13  H7
CONECT      C8     4 C4   C10  N14  H8
CONECT      O9     2 C4   HO9
CONECT      C10    4 O5   C8   O15  H10
CONECT      O11    2 C6   H11
CONECT      C12    4 C7   C17  O18  H12
CONECT      O13    2 C7   C19
CONECT      N14    3 C8   S20  H14
CONECT      O15    2 C10  H15
CONECT      C17    4 C12  C24  O25  H17
CONECT      O18    2 C12  S26
CONECT      C19    3 O13  C24  C27
CONECT      S20    4 N14  O28  O29  O30
CONECT      C24    3 C17  C19  H24
CONECT      O25    2 C17  H25
CONECT      S26    4 O18  O31  O32  O33
CONECT      C27    3 C19  O34  O35
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      O30    1 S20
CONECT      O31    1 S26
CONECT      O32    1 S26
CONECT      O33    1 S26
CONECT      O34    1 C27
CONECT      O35    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H15    1 O15
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H25    1 O25
END   
HET    H3S             47
HETNAM     H3S HEPARIN DISACCHARIDE III-S
FORMUL      H3S    C12 H16 N1 O16 S2 3-

RESIDUE   H4B     32
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     3 C4A  C6   HN5
CONECT      N8     3 C8A  C7   HN8
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    2 C10  HO0
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      HN8    1 N8
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO0    1 O10
END   
HET    H4B             32
HETNAM     H4B 5,6,7,8-TETRAHYDROBIOPTERIN
FORMUL      H4B    C9 H15 N5 O3

RESIDUE   H4C     39
CONECT      C      4 C1   H    HA   HB
CONECT      N      3 C5   C6   C8
CONECT      S      2 C2   C5
CONECT      CL     1 C16
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 N2   C6   HN1
CONECT      C2     3 S    C1   C3
CONECT      N2     2 N1   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C9   C10
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 N    S    C4
CONECT      C6     3 N    N1   C7
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 N    N2   C9
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C10    3 N3   C4   C11
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 CL   C11  C15
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    H4C             39
HETSYN     H4C 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-t
HETSYN   2 H4C etraazatricyclo trideca-2(6),4,7,10,12-pentaene
HETNAM     H4C 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3
HETNAM   2 H4C ,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
FORMUL      H4C    C17 H16 Cl1 N4 S1 1+

RESIDUE   H4K     32
CONECT      N4     1 C6
CONECT      C6     2 N4   C4
CONECT      C4     3 C6   N2   C5
CONECT      N2     2 C4   C3
CONECT      C3     3 N2   C2   H2
CONECT      C5     3 C4   N3   H3
CONECT      N3     2 C5   C2
CONECT      C2     3 C3   N3   N1
CONECT      N1     3 C2   C1   H1
CONECT      C1     3 N1   O    N5
CONECT      O      1 C1
CONECT      N5     3 C1   C7   H4
CONECT      C7     3 N5   N6   C8
CONECT      N6     2 C7   C15
CONECT      C15    3 N6   C14  H10
CONECT      C14    3 C15  C9   C13
CONECT      C9     3 C14  C8   C10
CONECT      C8     3 C7   C9   H5
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C9   C11  H6
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H1     1 N1
CONECT      H4     1 N5
CONECT      H10    1 C15
CONECT      H5     1 C8
CONECT      H9     1 C13
CONECT      H8     1 C12
CONECT      H7     1 C11
CONECT      H6     1 C10
END   
HET    H4K             32
HETNAM     H4K 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
FORMUL      H4K    C15 H10 N6 O1

RESIDUE   H4M     99
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   OH4  C4A
CONECT      OH4    1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C10
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   C7M  N8   H7
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C9M  N10  H9
CONECT      C9M    4 C9  H9M1 H9M2 H9M3
CONECT      C10    4 N5   N10 H101 H102
CONECT      N10    3 C9   C10  C14
CONECT      C11    3 C12  C16  CX1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      CX1    4 C11  CX2 HX11 HX12
CONECT      CX2    4 CX1  CX3  OX2  HX2
CONECT      CX3    4 CX2  CX4  OX3  HX3
CONECT      CX4    4 CX3  CX5  OX4  HX4
CONECT      CX5    4 CX4  OX5 HX51 HX52
CONECT      OX2    2 CX2 HOX2
CONECT      OX3    2 CX3 HOX3
CONECT      OX4    2 CX4 HOX4
CONECT      OX5    2 CX5  C1J
CONECT      O5J    2 C5J  PA
CONECT      C5J    4 O5J  C4J H5J1 H5J2
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HOJ3
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HOJ2
CONECT      C1J    4 OX5  O4J  C2J  H1J
CONECT      PA     4 O5J  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   CP1
CONECT      CP1    4 O3A  CP2  CP3  HP1
CONECT      CP2    3 CP1  OP1  OP2
CONECT      OP1    1 CP2
CONECT      OP2    2 CP2  HP2
CONECT      CP3    4 CP1  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    3 CP4  OP5  OPX
CONECT      OP5    1 CP5
CONECT      OPX    2 CP5  HPX
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT      HX2    1 CX2
CONECT      HX3    1 CX3
CONECT      HX4    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
CONECT     HOX2    1 OX2
CONECT     HOX3    1 OX3
CONECT     HOX4    1 OX4
CONECT     H5J1    1 C5J
CONECT     H5J2    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HOJ3    1 O3J
CONECT      H2J    1 C2J
CONECT     HOJ2    1 O2J
CONECT      H1J    1 C1J
xxCONECT      H2A    1 O2A
CONECT      HP1    1 CP1
CONECT      HP2    1 OP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HPX    1 OPX
END   
HET    H4M             99
HETNAM     H4M 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
FORMUL      H4M    C31 H45 N6 O16 P1

RESIDUE   H4P     40
CONECT      OA4    2 CA4  HA4
CONECT      CA4    4 OA4  CA5  CA3  H1
CONECT      CA5    4 CA4  OP4 HA51 HA52
CONECT      OP4    2 CA5  PA
CONECT      PA     4 OP4  OP1  OP2  OP3
CONECT      OP1    1 PA
CONECT      OP2    2 PA   HP2
CONECT      OP3    2 PA   HP3
CONECT      CA3    4 CA4  OA3  CA2  HA3
CONECT      OA3    2 CA3  H2
CONECT      CA2    4 CA3  OA2  CA1  HA2
CONECT      OA2    2 CA2  H3
CONECT      CA1    4 CA2  OA1  C3   HA1
CONECT      OA1    2 CA1  H4
CONECT      C3     4 CA1  N    H31  H32
CONECT      N      3 C3   C4   HN
CONECT      C4     4 N    P    H41  H42
CONECT      P      4 C4   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HA4    1 OA4
CONECT      H1     1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HA3    1 CA3
CONECT      H2     1 OA3
CONECT      HA2    1 CA2
CONECT      H3     1 OA2
CONECT      HA1    1 CA1
CONECT      H4     1 OA1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN     1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    H4P             40
HETNAM     H4P 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THRE
HETNAM   2 H4P O-HEXITOL
FORMUL      H4P    C7 H19 N1 O11 P2

RESIDUE   H4S    159
CONECT      NAA    3 CAB  CAE HNAA
CONECT      CAB    4 NAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  NAN  HAC
CONECT      CAD    4 CAC  CAP  OAR  HAD
CONECT      CAE    4 NAA  CAF  CAJ  HAE
CONECT      CAF    4 CAE  CAG  OAK  HAF
CONECT      CAG    4 CAF  CAH  OAL  HAG
CONECT      CAH    4 CAG  CAI  OCG  HAH
CONECT      CAI    4 CAH  CAJ  OAM  HAI
CONECT      CAJ    4 CAE  CAI  HAJ HAJA
CONECT      OAK    2 CAF HOAK
CONECT      OAL    2 CAG HOAL
CONECT      OAM    2 CAI HOAM
CONECT      NAN    3 CAC  CAO HNAN
CONECT      CAO    3 NAN  OAQ  CBH
CONECT      CAP    4 CAD  OAS  CAT  HAP
CONECT      OAQ    1 CAO
CONECT      OAR    2 CAD HOAR
CONECT      OAS    2 CAP HOAS
CONECT      CAT    4 CAP  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  CBG  HBF HBFA
CONECT      CBG    4 CBF  HBG HBGA HBGB
CONECT      CBH    4 CAO  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBY  HBX HBXA
CONECT      CBY    4 CBX  CBZ  HBY HBYA
CONECT      CBZ    4 CBY  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 CCA  CCC  HCB HCBA
CONECT      CCC    4 CCB  CCD  HCC HCCA
CONECT      CCD    4 CCC  CCE  HCD HCDA
CONECT      CCE    4 CCD  CCF  HCE HCEA
CONECT      CCF    4 CCE  HCF HCFA HCFB
CONECT      OCG    2 CAH HOCG
CONECT     HNAA    1 NAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT     HOAM    1 OAM
CONECT     HNAN    1 NAN
CONECT      HAP    1 CAP
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBGB    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT     HCFB    1 CCF
CONECT     HOCG    1 OCG
END   
HET    H4S            159
HETNAM     H4S N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,
HETNAM   2 H4S 5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosan
HETNAM   3 H4S amide
FORMUL      H4S    C50 H100 N2 O7

RESIDUE   H4W     57
CONECT      F23    1 C23
CONECT      C23    3 F23  C22  C24
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C26  C14
CONECT      C26    3 C21  C25  H2
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C23  C25  H4
CONECT      C14    4 C21  C13  H5   H6
CONECT      C13    4 C14  C12  H7   H8
CONECT      C12    4 C13  C11  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C10    4 C11  O09  H13  H14
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C2'  C4'  H15
CONECT      C2'    4 C3'  N1'  H16  H17
CONECT      N1'    3 C2'  C5'  H18
CONECT      C5'    4 N1'  C4'  H20  H21
CONECT      C4'    4 C3'  C5'  C08  H22
CONECT      C08    4 C4'  C06  H23  H24
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H25  H26
CONECT      C03    3 C02  C04  H27
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H28  H29  H30
CONECT      C05    3 C06  C04  H31
CONECT      H1     1 C22
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C3'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 N1'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 C4'
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 N02
CONECT      H26    1 N02
CONECT      H27    1 C03
CONECT      H28    1 C07
CONECT      H29    1 C07
CONECT      H30    1 C07
CONECT      H31    1 C05
END   
HET    H4W             57
HETNAM     H4W 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin
HETNAM   2 H4W -3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      H4W    C22 H30 F1 N3 O1

RESIDUE   H4Z    100
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   O3   C30  H4
CONECT      O3     2 C4   P1
CONECT      P1     4 O3   O4   O5   O6
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   C5
CONECT      C5     4 O6   C6   H51  H52
CONECT      C6     4 C5   O7   C29  H6
CONECT      O7     2 C6   C7
CONECT      C7     4 O7   O8   C28  H7
CONECT      O8     2 C7   C8
CONECT      C8     4 O8   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H1
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N1   C26
CONECT      N1     3 C16  C17  HN1
CONECT      C17    4 N1   C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17  N2   C24  H19
CONECT      N2     3 C19  C20  C31
CONECT      C20    3 N2   C21  C23
CONECT      C21    3 C20  N3   N6
CONECT      N3     2 C21  C22
CONECT      C22    3 N3   N4   N5
CONECT      N4     3 C22 HN41 HN42
CONECT      N5     3 C22  C23  HN5
CONECT      C23    3 C20  N5   O12
CONECT      O12    1 C23
CONECT      N6     3 C21  C24  HN6
CONECT      C24    4 C19  N6   C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    3 C16  C27  H26
CONECT      C27    3 C13  C26  H27
CONECT      C28    4 C7   O13  C29  H28
CONECT      O13    2 C28  H13
CONECT      C29    4 C6   C28  O14  H29
CONECT      O14    2 C29  H3
CONECT      C30    3 C4   O15  O16
CONECT      O15    1 C30
CONECT      O16    2 C30  H16
CONECT      C31    3 N2   O17  H31
CONECT      O17    1 C31
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
xxCONECT      HO5    1 O5
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H1     1 O10
CONECT      H11    1 C11
CONECT      H2     1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H13    1 O13
CONECT      H29    1 C29
CONECT      H3     1 O14
CONECT      H16    1 O16
CONECT      H31    1 C31
END   
HET    H4Z            100
HETNAM     H4Z 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-H
HETNAM   2 H4Z EXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{
HETNAM   3 H4Z 5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFUR
HETNAM   4 H4Z ANOSYL}PENTITOL
FORMUL      H4Z    C31 H45 N6 O17 P1

RESIDUE   H50     32
CONECT      CAL    4 CAM  CAU  H1   H2
CONECT      CAM    4 CAL  CAU  H3   H4
CONECT      CAU    4 CAL  CAM  CAN  CAS
CONECT      CAN    3 CAU  OAB  OAA
CONECT      OAB    1 CAN
CONECT      OAA    2 CAN  H5
CONECT      CAS    3 CAU  CAJ  CAH
CONECT      CAJ    3 CAS  CAO  H6
CONECT      CAO    3 CAJ  FAC  CAT
CONECT      FAC    1 CAO
CONECT      CAH    3 CAS  CAI  H7
CONECT      CAI    3 CAH  CAT  H8
CONECT      CAT    3 CAO  CAI  CAR
CONECT      CAR    3 CAT  CAK  CAG
CONECT      CAK    3 CAR  CAQ  H9
CONECT      CAQ    3 CAK  CL1  CAP
CONECT      CL1    1 CAQ
CONECT      CAP    3 CAQ  CL2  CAF
CONECT      CL2    1 CAP
CONECT      CAF    3 CAP  CAG  H10
CONECT      CAG    3 CAR  CAF  H11
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAM
CONECT      H4     1 CAM
CONECT      H5     1 OAA
CONECT      H6     1 CAJ
CONECT      H7     1 CAH
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAF
CONECT      H11    1 CAG
END   
HET    H50             32
HETNAM     H50 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecar
HETNAM   2 H50 boxylic acid
FORMUL      H50    C16 H11 Cl2 F1 O2

RESIDUE   H52     43
CONECT      O1     1 S5
CONECT      S5     4 O1   O2   N21  C5
CONECT      O2     1 S5
CONECT      N21    3 S5   C22  C27
CONECT      C22    4 N21  C2M  C23  H22
CONECT      C2M    4 C22 H2M1 H2M2 H2M3
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N21  C26 H271 H272
CONECT      C5     3 S5   C10  C6
CONECT      C10    3 C5   C4   C9
CONECT      C4     3 C10  CM   C3
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C9     3 C10  C8   C1
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      C1     3 C9   N2   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 C4   N2   H3
CONECT      H22    1 C22
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
END   
HET    H52             43
HETNAM     H52 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMO
HETNAM   2 H52 PIPERAZINE
FORMUL      H52    C16 H21 N3 O2 S1

RESIDUE   H53     35
CONECT      O5     2 C5   C1
CONECT      C5     4 O5   C4   C6   H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 O5   C2   C7   H1
CONECT      C7     3 C1   C12  C8
CONECT      C12    3 C7   O12  C11
CONECT      O12    2 C12 HO12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  O9   C8
CONECT      O9     2 C9   HO9
CONECT      C8     3 C7   C9   H8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO9    1 O9
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    H53             35
HETNAM     H53 2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TR
HETNAM   2 H53 IOL
FORMUL      H53    C12 H16 O7

RESIDUE   H57     47
CONECT      OAP    2 CAC  H1
CONECT      CAC    4 OAP  CAB  CAD  H2
CONECT      CAB    4 CAC  CAO  NAA  H3
CONECT      CAO    4 CAB  H4   H5   H6
CONECT      NAA    3 CAB  CAE  H7
CONECT      CAE    4 NAA  CAD  CAF  H9
CONECT      CAD    4 CAC  CAE  OAQ  H10
CONECT      OAQ    2 CAD  H11
CONECT      CAF    3 CAE  CAG  H12
CONECT      CAG    3 CAF  NAH  H13
CONECT      NAH    3 CAG  CAN  H14
CONECT      CAN    4 NAH  CAJ  H15  H16
CONECT      CAJ    3 CAN  CAK  CAI
CONECT      CAK    3 CAJ  CAL  H17
CONECT      CAL    3 CAK  CAM  H18
CONECT      CAM    4 CAL  CAI  FE   H19
CONECT      CAI    3 CAJ  CAM  H20
CONECT      CBJ    3 CBI  CBK  H21
CONECT      CBI    3 CBJ  CBM  H22
CONECT      CBM    3 CBI  CBL  H23
CONECT      CBL    4 CBM  CBK  FE   H24
CONECT      CBK    3 CBJ  CBL  H25
CONECT      FE     2 CAM  CBL
CONECT      H1     1 OAP
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 NAA
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 OAQ
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 NAH
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAI
CONECT      H21    1 CBJ
CONECT      H22    1 CBI
CONECT      H23    1 CBM
CONECT      H24    1 CBL
CONECT      H25    1 CBK
END   
HET    H57             47
HETSYN     H57 (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methy
HETSYN   2 H57 lpyrrolidine-3,4-diol
HETNAM     H57 (3alpha)-[({(E)-2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyl
HETNAM   2 H57 pyrrolidin-2-yl]ethenyl}amino)methyl]ferrocene
FORMUL      H57    C18 H24 Fe1 N2 O2

RESIDUE   H58     53
CONECT      OAP    2 CAC  H1
CONECT      CAC    4 OAP  CAB  CAD  H2
CONECT      CAB    4 CAC  CAO  NAA  H3
CONECT      CAO    4 CAB  H4   H5   H6
CONECT      NAA    3 CAB  CAE  H7
CONECT      CAE    4 NAA  CAD  CAF  H9
CONECT      CAD    4 CAC  CAE  OAQ  H10
CONECT      OAQ    2 CAD  H11
CONECT      CAF    4 CAE  CAG  H12  H13
CONECT      CAG    4 CAF  NAH  H14  H15
CONECT      NAH    3 CAG  CAP  H16
CONECT      CAN    3 CAQ  CAJ  H18
CONECT      CAQ    3 CAN  CAP  H19
CONECT      CAP    4 NAH  CAQ  H20  H21
CONECT      CAJ    3 CAN  CAK  CAI
CONECT      CAK    3 CAJ  CAL  H22
CONECT      CAL    4 CAK  CAM  FE   H23
CONECT      CAM    3 CAL  CAI  H24
CONECT      CAI    3 CAJ  CAM  H25
CONECT      CBJ    3 CBI  CBK  H26
CONECT      CBI    3 CBJ  CBM  H27
CONECT      CBM    3 CBI  CBL  H28
CONECT      CBL    3 CBM  CBK  H29
CONECT      CBK    4 CBJ  CBL  FE   H30
CONECT      FE     2 CAL  CBK
CONECT      H1     1 OAP
CONECT      H2     1 CAC
CONECT      H3     1 CAB
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 NAA
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 OAQ
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAG
CONECT      H15    1 CAG
CONECT      H16    1 NAH
CONECT      H18    1 CAN
CONECT      H19    1 CAQ
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAK
CONECT      H23    1 CAL
CONECT      H24    1 CAM
CONECT      H25    1 CAI
CONECT      H26    1 CBJ
CONECT      H27    1 CBI
CONECT      H28    1 CBM
CONECT      H29    1 CBL
CONECT      H30    1 CBK
END   
HET    H58             53
HETSYN     H58 (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methy
HETSYN   2 H58 lpyrrolidine-3,4-diol
HETNAM     H58 (3alpha)-[(1E)-3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-met
HETNAM   2 H58 hylpyrrolidin-2-yl]ethyl}amino)prop-1-en-1-yl]ferrocene
FORMUL      H58    C20 H28 Fe1 N2 O2

RESIDUE   H59     68
CONECT      C1     3 C2   C6   C31
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C33
CONECT      C4     3 C3   C5   F32
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C11  C18
CONECT      C8     3 C7   C9   O29
CONECT      C9     4 C8   N10  C34  H9
CONECT      N10    3 C9   C11  C31
CONECT      C11    3 C7   N10  O30
CONECT      C12    3 C13  C17  S20
CONECT      C13    3 C12  C14  N19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N24
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C7   N19  C21
CONECT      N19    3 C13  C18 HN19
CONECT      S20    4 C12  C21  O22  O23
CONECT      C21    3 C18  S20  H21
CONECT      O22    1 S20
CONECT      O23    1 S20
CONECT      N24    3 C16  S25 HN24
CONECT      S25    4 N24  C26  O27  O28
CONECT      C26    4 S25  H26 H26A H26B
CONECT      O27    1 S25
CONECT      O28    1 S25
CONECT      O29    2 C8  HO29
CONECT      O30    1 C11
CONECT      C31    4 C1   N10  H31 H31A
CONECT      F32    1 C4
CONECT      C33    4 C3   H33 H33A H33B
CONECT      C34    4 C9   C35  C37  C38
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C34  H37 H37A H37B
CONECT      C38    4 C34  H38 H38A H38B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    H59             68
HETNAM     H59 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylb
HETNAM   2 H59 enzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-
HETNAM   3 H59 dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
FORMUL      H59    C26 H30 F1 N3 O6 S2

RESIDUE   H5K     36
CONECT      N5     1 C13
CONECT      C13    2 N5   C11
CONECT      C11    3 C13  N3   C12
CONECT      N3     2 C11  C10
CONECT      C10    3 N3   C9   H7
CONECT      C12    3 C11  N4   H8
CONECT      N4     2 C12  C9
CONECT      C9     3 C10  N4   N2
CONECT      N2     3 C9   C8   H6
CONECT      C8     3 N2   O3   N1
CONECT      O3     1 C8
CONECT      N1     3 C8   C7   H5
CONECT      C7     3 N1   C6   C14
CONECT      C6     3 C7   C5   H4
CONECT      C14    3 C7   C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C15  C5   C17
CONECT      C5     3 C6   C16  C4
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H2
CONECT      C17    3 C16  C2   H11
CONECT      C2     3 C3   C17  C1
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H1
CONECT      H7     1 C10
CONECT      H8     1 C12
CONECT      H6     1 N2
CONECT      H5     1 N1
CONECT      H4     1 C6
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H3     1 C4
CONECT      H2     1 C3
CONECT      H11    1 C17
CONECT      H1     1 O1
END   
HET    H5K             36
HETNAM     H5K 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-
HETNAM   2 H5K carboxylic acid
FORMUL      H5K    C17 H11 N5 O3

RESIDUE   H5M     21
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   OB   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   CD1  HD
CONECT      OB     2 CB   HOB
CONECT      CD1    4 CD  HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HOB    1 OB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    H5M             21
HETNAM     H5M TRANS-3-HYDROXY-5-METHYLPROLINE
FORMUL      H5M    C6 H11 N1 O3

RESIDUE   H5P     30
CONECT      C2     3 O2   N3   C1'
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   N5
CONECT      O4     1 C4
CONECT      N5     3 C4   C1'  HN5
CONECT      C1'    4 C2   N5   C2'  O4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    H5P             30
HETNAM     H5P HYDANTOCIDIN-5'-PHOSPHATE
FORMUL      H5P    C7 H11 N2 O9 P1

RESIDUE   H5S     69
CONECT      C1     4 C5   N2   C24  H1
CONECT      C3     3 C4   N2   O14
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C1   C4   O13
CONECT      C6     4 C7   N2   H6   H6A
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C29
CONECT      C10    3 C9   C11  F28
CONECT      O13    2 C5  HO13
CONECT      N2     3 C1   C3   C6
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O14    1 C3
CONECT      C15    3 C4   N17  C19
CONECT      S16    4 N17  C18  O22  O23
CONECT      N17    2 C15  S16
CONECT      C18    3 S16  C19  C30
CONECT      C19    3 C15  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C31  H21
CONECT      O22    1 S16
CONECT      O23    1 S16
CONECT      C24    4 C1   C25  C26  C27
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  H26 H26A H26B
CONECT      C27    4 C24  H27 H27A H27B
CONECT      F28    1 C10
CONECT      C29    4 C9   H29 H29A H29B
CONECT      C30    3 C18  C31  C35
CONECT      C31    3 C21  C30  C32
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  C35  S36
CONECT      C35    4 C30  N34  H35 H35A
CONECT      S36    4 N34  O37  O38  C39
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      C39    4 S36  H39 H39A H39B
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT     HO13    1 O13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    H5S             69
HETNAM     H5S (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy
HETNAM   2 H5S -3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydrois
HETNAM   3 H5S othiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol
HETNAM   4 H5S -2-one
FORMUL      H5S    C27 H30 F1 N3 O6 S2

RESIDUE   H5U     62
CONECT      C1     3 C2   C5   C19
CONECT      C2     3 C1   C3   O7
CONECT      C3     4 C2   N4   C10  H3
CONECT      N4     3 C3   C5   C8
CONECT      C5     3 C1   N4   O6
CONECT      O6     1 C5
CONECT      O7     2 C2   HO7
CONECT      C8     4 N4   C9   H8   H8A
CONECT      C9     3 C8   C25  C29
CONECT      C10    4 C3   C22  C23  C24
CONECT      C11    3 C12  C15  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C16  C31
CONECT      C15    3 C11  C16  C19
CONECT      C16    3 C14  C15  S17
CONECT      S17    4 C16  N18  O20  O21
CONECT      N18    2 S17  C19
CONECT      C19    3 C1   C15  N18
CONECT      O20    1 S17
CONECT      O21    1 S17
CONECT      C22    4 C10  H22 H22A H22B
CONECT      C23    4 C10  H23 H23A H23B
CONECT      C24    4 C10  H24 H24A H24B
CONECT      C25    3 C9   C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  F30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C9   C28  H29
CONECT      F30    1 C27
CONECT      C31    4 C14  N32  H31 H31A
CONECT      N32    3 C31  S33 HN32
CONECT      S33    4 N32  C34  O35  O36
CONECT      C34    4 S33  H34 H34A H34B
CONECT      O35    1 S33
CONECT      O36    1 S33
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    H5U             62
HETNAM     H5U N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2
HETNAM   2 H5U -oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis
HETNAM   3 H5U othiazol-7-yl}methyl)methanesulfonamide
FORMUL      H5U    C24 H26 F1 N3 O6 S2

RESIDUE   H5W     52
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C21  H3
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C26  C22  C13
CONECT      C13    3 C21  C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      C11    4 C12  C10  H7   H8
CONECT      C10    4 C11  O09  H9   H10
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C2'  C4'  H11
CONECT      C2'    4 C3'  N1'  H12  H13
CONECT      N1'    3 C2'  C5'  H14
CONECT      C5'    4 N1'  C4'  H16  H17
CONECT      C4'    4 C3'  C5'  C08  H18
CONECT      C08    4 C4'  C06  H19  H20
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H21  H22
CONECT      C03    3 C02  C04  H23
CONECT      C05    3 C06  C04  H24
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H25  H26  H27
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C22
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C3'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 N1'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 N02
CONECT      H22    1 N02
CONECT      H23    1 C03
CONECT      H24    1 C05
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C07
END   
HET    H5W             52
HETNAM     H5W 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]ox
HETNAM   2 H5W y}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      H5W    C21 H26 F1 N3 O1

RESIDUE   H64     49
CONECT      C97    4 C95 H971 H972 H973
CONECT      C95    4 C97  C96  N94  H95
CONECT      C96    4 C95 H961 H962 H963
CONECT      N94    3 C95  C93  H94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   S
CONECT      S      2 C8   C1'
CONECT      C1'    3 S    C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C'2
CONECT      C'2    4 O3'  O1' H'21 H'22
CONECT      O1'    2 C'2  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  BR
CONECT      BR     1 C2'
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT      H95    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6'    1 C6'
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT      H3'    1 C3'
END   
HET    H64             49
HETNAM     H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPY
HETNAM   2 H64 LAMINO-PROPYL)-ADENINE
FORMUL      H64    C18 H21 Br1 N6 O2 S1

RESIDUE   H6K     34
CONECT      N4     1 C6
CONECT      C6     2 N4   C4
CONECT      C4     3 C6   N2   C5
CONECT      N2     2 C4   C3
CONECT      C3     3 N2   C2   H3
CONECT      C5     3 C4   N3   H4
CONECT      N3     2 C5   C2
CONECT      C2     3 C3   N3   N1
CONECT      N1     3 C2   C1   H2
CONECT      C1     3 N1   O    N5
CONECT      O      1 C1
CONECT      N5     3 C1   C7   H5
CONECT      C7     3 N5   N7   C8
CONECT      N7     2 C7   N6
CONECT      N6     3 N7   C9   H1
CONECT      C9     3 N6   C8   C10
CONECT      C8     3 C7   C9   H6
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H11
CONECT      C14    3 C15  C13  H10
CONECT      C13    3 C14  C12  H9
CONECT      C12    3 C13  C11  H8
CONECT      C11    3 C10  C12  H7
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H2     1 N1
CONECT      H5     1 N5
CONECT      H1     1 N6
CONECT      H6     1 C8
CONECT      H11    1 C15
CONECT      H10    1 C14
CONECT      H9     1 C13
CONECT      H8     1 C12
CONECT      H7     1 C11
END   
HET    H6K             34
HETNAM     H6K 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)ure
HETNAM   2 H6K a
FORMUL      H6K    C15 H11 N7 O1

RESIDUE   H6P     27
CONECT      P13    4 O14  O15  O16  O29
CONECT      O14    1 P13
CONECT      O15    2 P13 HO15
CONECT      O16    2 P13  P17
CONECT      P17    4 O16  O18  O19  O20
CONECT      O18    2 P17 HO18
CONECT      O19    1 P17
CONECT      O20    2 P17 HO20
CONECT      C21    4 C30  H21 H21A H21B
CONECT      C27    3 C28  C30  H27
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 P13  C28
CONECT      C30    3 C21  C27  C31
CONECT      C31    4 C30  O33  H31 H31A
CONECT      O33    2 C31 HO33
xxCONECT     HO15    1 O15
xxCONECT     HO18    1 O18
xxCONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO33    1 O33
END   
HET    H6P             27
HETNAM     H6P (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphos
HETNAM   2 H6P phate
FORMUL      H6P    C5 H12 O8 P2

RESIDUE   H70     21
CONECT      CH     3 CR   C3   CL2
CONECT      CG     3 CD1  CD2  CR
CONECT      CD1    3 CG   C9   N11
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  C3   CL1
CONECT      CR     3 CH   CG   O
CONECT      O      2 CR   H
CONECT      C3     3 CH   CE2  H3
CONECT      C7     3 C8   N11  BR3
CONECT      C8     3 C7   C9   BR2
CONECT      C9     3 CD1  C8   BR1
CONECT      N11    3 CD1  C7   H11
CONECT      BR1    1 C9
CONECT      BR2    1 C8
CONECT      CL1    1 CE2
CONECT      BR3    1 C7
CONECT      CL2    1 CH
CONECT      H3     1 C3
CONECT      HD2    1 CD2
CONECT      H11    1 N11
CONECT      H      1 O
END   
HET    H70             21
HETSYN     H70 TRIBROMODICHLOROPSEUDILIN
HETNAM     H70 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL
FORMUL      H70    C10 H4 Br3 Cl2 N1 O1

RESIDUE   H71     49
CONECT      C96    4 C95 H961 H962 H963
CONECT      C95    4 C96  C97  N94  H95
CONECT      C97    4 C95 H971 H972 H973
CONECT      N94    3 C95  C93 HN94
CONECT      C93    4 N94  C92 H931 H932
CONECT      C92    4 C93  C91 H921 H922
CONECT      C91    4 C92  N9  H911 H912
CONECT      N9     3 C91  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   S
CONECT      S      2 C8   C1'
CONECT      C1'    3 S    C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  O3'  C4'
CONECT      O3'    2 C5'  C'2
CONECT      C'2    4 O3'  O1' H'21 H'22
CONECT      O1'    2 C'2  C4'
CONECT      C4'    3 C5'  O1'  C3'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  I
CONECT      I      1 C2'
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H95    1 C95
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     HN94    1 N94
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6'    1 C6'
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT      H3'    1 C3'
END   
HET    H71             49
HETNAM     H71 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAM
HETNAM   2 H71 INO)PROPYL]-9H-PURIN-6-AMINE
FORMUL      H71    C18 H21 I1 N6 O2 S1

RESIDUE   H7J     55
CONECT      O25    1 C18
CONECT      C18    3 O25  C19  N17
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N17    3 C18  C14 HN17
CONECT      C14    4 N17  C16  C15  C12
CONECT      C16    4 C14 H161 H162 H163
CONECT      C15    4 C14  C27  C26  H15
CONECT      C27    4 C15 H271 H272 H273
CONECT      C26    4 C15 H261 H262 H263
CONECT      C12    3 C14  N11  C13
CONECT      N11    2 C12  N10
CONECT      N10    2 N11  N
CONECT      C13    3 C12  N    H13
CONECT      N      3 N10  C13  C4
CONECT      C4     4 N    C2   C5   H4
CONECT      C2     3 C4   C    O
CONECT      C      4 C2   H1   H2   H3
CONECT      O      1 C2
CONECT      C5     4 C4   C7   H51  H52
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     HN17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H15    1 C15
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    H7J             55
HETNAM     H7J N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-
HETNAM   2 H7J TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
FORMUL      H7J    C21 H28 N4 O2

RESIDUE   H7K     55
CONECT      O3     1 C21
CONECT      C21    3 O3   O4   C18
CONECT      O4     2 C21  C22
CONECT      C22    4 O4   H23  H24  H25
CONECT      C18    3 C21  O2   C19
CONECT      O2     2 C18  C17
CONECT      C19    3 C18  C20  H20
CONECT      C20    3 C19  C17  H21
CONECT      C17    3 O2   C20  C16
CONECT      C16    3 C17  N3   C14
CONECT      N3     3 C16  N2   H3
CONECT      N2     2 N3   C15
CONECT      C15    3 N2   C11  C14
CONECT      C11    3 C15  C10  C12
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C10  C8   H16
CONECT      C14    3 C16  C15  C13
CONECT      C13    4 C14  C12  H18  H19
CONECT      C12    3 C11  C13  C23
CONECT      C23    3 C12  C8   H22
CONECT      C8     3 C9   C23  C7
CONECT      C7     4 C8   N1   H15  H14
CONECT      N1     3 C7   C4   H13
CONECT      C4     4 N1   C3   C5   H2
CONECT      C3     4 C4   C2   H8   H7
CONECT      C2     4 C3   C1   H6   H5
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C1   H12  H11
CONECT      C1     4 C2   C6   O1   H1
CONECT      O1     2 C1   H4
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H20    1 C19
CONECT      H21    1 C20
CONECT      H3     1 N3
CONECT      H17    1 C10
CONECT      H16    1 C9
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H22    1 C23
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H13    1 N1
CONECT      H2     1 C4
CONECT      H8     1 C3
CONECT      H7     1 C3
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H12    1 C6
CONECT      H11    1 C6
CONECT      H1     1 C1
CONECT      H4     1 O1
END   
HET    H7K             55
HETNAM     H7K methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,
HETNAM   2 H7K 4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
FORMUL      H7K    C23 H25 N3 O4

RESIDUE   H86     69
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  OAZ HAX1 HAX2
CONECT      OAZ    2 CAX  CBC
CONECT      CBC    3 OAZ  CAM  CAN
CONECT      CAM    3 CBC  CBE  HAM
CONECT      CAN    3 CBC  NBG  HAN
CONECT      NBG    3 CAN  CAY  CAO
CONECT      CAY    4 NBG  CBF HAY1 HAY2
CONECT      CBF    4 CAY  PBI  PBH  HBF
CONECT      PBI    4 CBF  OAF  OAG  OAC
CONECT      OAF    1 PBI
CONECT      OAG    2 PBI HOAG
CONECT      OAC    2 PBI HOAC
CONECT      PBH    4 CBF  OAD  OAE  OAB
CONECT      OAD    2 PBH HOAD
CONECT      OAE    2 PBH HOAE
CONECT      OAB    1 PBH
CONECT      CAO    3 NBG  CBE  HAO
CONECT      CBE    3 CAM  CAO  CBD
CONECT      CBD    3 CBE  CAK  CAL
CONECT      CAK    3 CBD  CBA  HAK
CONECT      CBA    3 CAK  FAH  CAJ
CONECT      FAH    1 CBA
CONECT      CAJ    3 CBA  CBB  HAJ
CONECT      CBB    3 CAJ  FAI  CAL
CONECT      FAI    1 CBB
CONECT      CAL    3 CBD  CBB  HAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBF    1 CBF
xxCONECT     HOAG    1 OAG
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
END   
HET    H86             69
HETNAM     H86 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoe
HETNAM   2 H86 thyl)pyridinium
FORMUL      H86    C23 H34 F2 N1 O7 P2 1+

RESIDUE   H89     53
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      C7     4 C3   N8   H7   H7A
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   C10  N13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  N12  H11
CONECT      N12    2 N8   C11
CONECT      N13    2 C9   C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  C18
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O27    2 C24  C34
CONECT      C28    3 C29  C33  C34
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 O27  C28  H34 H34A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    H89             53
HETNAM     H89 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyraz
HETNAM   2 H89 olo[3,4-b]pyridine-4-carboxylic acid
FORMUL      H89    C26 H20 N4 O3

RESIDUE   H8H     70
CONECT      C1     4 N2   H11  H12 H13A
CONECT      N2     3 C1   C3   C38
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C37
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C36
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C19
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  C18  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    3 C11  C20  C35
CONECT      C20    3 C19  N21  N32
CONECT      N21    3 C20  C22 HN21
CONECT      C22    3 N21  C23  C30
CONECT      C23    3 C22  O24  C27
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  O26 H251 H252
CONECT      O26    2 C25  C27
CONECT      C27    3 C23  O26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C29  CL3
CONECT      CL3    1 C30
CONECT      N32    2 C20  C33
CONECT      C33    3 N32  N34  H33
CONECT      N34    2 C33  C35
CONECT      C35    3 C19  N34  C36
CONECT      C36    3 C9   C35  H36
CONECT      C37    4 N5   C38 H371 H372
CONECT      C38    4 N2   C37 H381 H382
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN21    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    H8H             70
HETNAM     H8H N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZ
HETNAM   2 H8H IN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOL
HETNAM   3 H8H IN-4-AMINE
FORMUL      H8H    C27 H32 Cl1 N5 O5

RESIDUE   H8K     49
CONECT      O1     2 C1   H4
CONECT      C1     4 O1   C6   C2   H1
CONECT      C6     4 C1   C5   H11  H12
CONECT      C5     4 C6   C4   H9   H10
CONECT      C4     4 C5   C3   N1   H2
CONECT      C3     4 C4   C2   H8   H7
CONECT      C2     4 C1   C3   H6   H5
CONECT      N1     3 C4   C7   H13
CONECT      C7     4 N1   C8   H15  H14
CONECT      C8     3 C7   C21  C9
CONECT      C21    3 C8   C12  H23
CONECT      C12    3 C21  C13  C11
CONECT      C13    4 C12  C14  H19  H18
CONECT      C14    3 C13  C16  C15
CONECT      C16    3 C14  C17  N3
CONECT      C17    3 C16  C20  C18
CONECT      C20    3 C17  C19  H22
CONECT      C19    3 C20  O2   H21
CONECT      O2     2 C19  C18
CONECT      C18    3 C17  O2   H20
CONECT      N3     3 C16  N2   H3
CONECT      N2     2 N3   C15
CONECT      C15    3 C14  N2   C11
CONECT      C11    3 C12  C15  C10
CONECT      C10    3 C11  C9   H17
CONECT      C9     3 C8   C10  H16
CONECT      H4     1 O1
CONECT      H1     1 C1
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H2     1 C4
CONECT      H8     1 C3
CONECT      H7     1 C3
CONECT      H6     1 C2
CONECT      H5     1 C2
CONECT      H13    1 N1
CONECT      H15    1 C7
CONECT      H14    1 C7
CONECT      H23    1 C21
CONECT      H19    1 C13
CONECT      H18    1 C13
CONECT      H22    1 C20
CONECT      H21    1 C19
CONECT      H20    1 C18
CONECT      H3     1 N3
CONECT      H17    1 C10
CONECT      H16    1 C9
END   
HET    H8K             49
HETNAM     H8K trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyraz
HETNAM   2 H8K ol-6-yl]methyl}amino)cyclohexanol
FORMUL      H8K    C21 H23 N3 O2

RESIDUE   H90     51
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      C7     4 C3   N8   H7   H7A
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   C10  N13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  N12  H11
CONECT      N12    2 N8   C11
CONECT      N13    2 C9   C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  C18
CONECT      C18    3 C16  O19  O20
CONECT      O19    2 C18 HO19
CONECT      O20    1 C18
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C24  O27  C28
CONECT      O27    1 C27
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     HO19    1 O19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    H90             51
HETNAM     H90 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[
HETNAM   2 H90 3,4-b]pyridine-4-carboxylic acid
FORMUL      H90    C26 H18 N4 O3

RESIDUE   H97     85
CONECT      C1     4 O1   C2   C10  H1
CONECT      F1     1 C26
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C26
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      F3     1 C26
CONECT      O3     2 C24  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      F4     1 C25
CONECT      O4     2 C30  HO4
CONECT      C5     3 C4   C6   C10
CONECT      F5     1 C25
CONECT      C6     3 C5   C7   H6
CONECT      F6     1 C25
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C20    4 C17  C21  C27  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    2 C21  C23
CONECT      C23    2 C22  C24
CONECT      C24    4 O3   C23  C25  C26
CONECT      C25    4 F4   F5   F6   C24
CONECT      C26    4 F1   F2   F3   C24
CONECT      C27    4 C20  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 O4   C29  C31  C32
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 C30  H32 H32A H32B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    H97             85
HETSYN     H97 1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,
HETSYN   2 H97 4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-chole
HETSYN   3 H97 calciferol (Gemini--0097)
HETNAM     H97 (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-
HETNAM   2 H97 (4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-
HETNAM   3 H97 1-yl]-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      H97    C31 H44 F6 O4

RESIDUE   H9K     42
CONECT      O2     2 C19  H14
CONECT      C19    3 O2   C18  C20
CONECT      C18    3 C19  C17  H13
CONECT      C20    3 C19  C21  H15
CONECT      C21    3 C20  C22  H16
CONECT      C22    3 C21  C14  C17
CONECT      C14    3 C22  N2   C15
CONECT      N2     2 C14  N1
CONECT      N1     3 N2   C13  H1
CONECT      C17    3 C18  C22  C16
CONECT      C16    4 C17  C15  H12  H11
CONECT      C15    3 C14  C16  C13
CONECT      C13    3 N1   C15  C10
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C9   C7   H7
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C7   H10
CONECT      C7     3 C8   C12  C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   H2
CONECT      H14    1 O2
CONECT      H13    1 C18
CONECT      H15    1 C20
CONECT      H16    1 C21
CONECT      H1     1 N1
CONECT      H12    1 C16
CONECT      H11    1 C16
CONECT      H8     1 C9
CONECT      H7     1 C8
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 O1
END   
HET    H9K             42
HETNAM     H9K 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyr
HETNAM   2 H9K azol-6-ol
FORMUL      H9K    C22 H16 N2 O2

RESIDUE   HA0     62
CONECT      C      3 N    O    CA1
CONECT      N      3 C    C11  HN
CONECT      O      1 C
CONECT      C1     3 O1   C11  OXT
CONECT      O1     2 C1   HO1
CONECT      N3     2 CB   CZ1
CONECT      C4     4 CA1  CG1  H4   H4A
CONECT      C5     4 CA1  CG2  H5   H5A
CONECT      O6     2 CG3  CZ1
CONECT      CA     4 CB1  CB2  CH2  HA
CONECT      CB     3 N3   CG3  HB
CONECT      CD     4 CG   HD   HDA  HDB
CONECT      CG     4 CD   CB1  HG   HGA
CONECT      CH     4 C11  CZ1  HH   HHA
CONECT      C11    4 N    C1   CH   H11
CONECT      C17    3 C20  CD2  H17
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C20  CZ3  H21
CONECT      CA1    4 C    C4   C5   CH2
CONECT      CB1    4 CA   CG   HB1 HB1A
CONECT      CB2    3 CA   OG1  OG2
CONECT      CD2    3 C17  CE3  CG3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CG1    4 C4   CG2  HG1 HG1A
CONECT      OG1    1 CB2
CONECT      CG2    4 C5   CG1  HG2 HG2A
CONECT      OG2    2 CB2 HOG2
CONECT      CG3    3 O6   CB   CD2
CONECT      CH2    4 CA   CA1  HH2 HH2A
CONECT      OXT    1 C1
CONECT      CZ1    3 N3   O6   CH
CONECT      CZ3    3 C21  CE3  HZ3
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HE3    1 CE3
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HOG2    1 OG2
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT      HZ3    1 CZ3
END   
HET    HA0             62
HETNAM     HA0 HETEROARYLALANINE 5-PHENYL OXAZOLE
FORMUL      HA0    C24 H30 N2 O6

RESIDUE   HA1     36
CONECT      N9     3 C8   C4   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  F15  F16  P
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      P      4 C14  O2P  O1P  O3P
CONECT      O2P    2 P    H2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    HA1             36
HETNAM     HA1 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
FORMUL      HA1    C10 H14 F2 N5 O4 P1

RESIDUE   HA2     57
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O1  H7C1 H7C2
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C14
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 C14  N2   C16  H15
CONECT      N2     3 C15 H2N1 H2N2
CONECT      C16    4 C15  N3  H161 H162
CONECT      N3     3 C16  O2   C17
CONECT      O2     2 N3   HA
CONECT      C17    3 N3   O3   C18
CONECT      O3     1 C17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O5   O4
CONECT      O5     1 C22
CONECT      O4     2 C22  H4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HA     1 O2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H4     1 O4
END   
HET    HA2             57
HETNAM     HA2 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY
HETNAM   2 HA2 )AMINO]-6-OXOHEXANOIC ACID)
FORMUL      HA2    C22 H28 N2 O5

RESIDUE   HA3     42
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  CAG
CONECT      CAG    3 CAF  CAH  NAL
CONECT      CAH    3 CAG  NAI  HAH
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  NAL
CONECT      CAK    4 CAJ  NAO HAK1 HAK2
CONECT      NAL    3 CAG  CAJ  CAM
CONECT      CAM    4 NAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    3 CAK  CAN  CAP
CONECT      CAP    3 NAO  OAQ  CAR
CONECT      OAQ    1 CAP
CONECT      CAR    3 CAP  SAS  CAT
CONECT      SAS    2 CAR  CAV
CONECT      CAT    3 CAR  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 SAS  CAU  CAW
CONECT      CAW    3 CAV  OAY  NAX
CONECT      OAY    1 CAW
CONECT      NAX    3 CAW  OAZ  HAX
CONECT      OAZ    2 NAX  HAZ
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAX    1 NAX
CONECT      HAZ    1 OAZ
END   
HET    HA3             42
HETNAM     HA3 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin
HETNAM   2 HA3 -7(8H)-yl)carbonyl]thiophene-2-carboxamide
FORMUL      HA3    C18 H16 N4 O3 S1

RESIDUE   HA5     21
CONECT      N1     2 O2   C12
CONECT      O2     2 N1   C3
CONECT      C3     3 O2   C4   C11
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   C10  H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      C10    4 C6   C11  H10 H10A
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 N1   C11  O13
CONECT      O13    2 C12  H8
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 O13
END   
HET    HA5             21
HETNAM     HA5 (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi
HETNAM   2 HA5 ne-5-carboxylic acid
FORMUL      HA5    C7 H8 N2 O4

RESIDUE   HA7     21
CONECT      C1     3 N1   C2   O4
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   C6
CONECT      C2     3 C1   C3   C6
CONECT      N2     3 C4   C5   HN2
CONECT      O2     1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C7   HO3
CONECT      C4     4 N2   C3   H4   H4A
CONECT      O4     2 C1   H8
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     3 O1   C2   C5
CONECT      C7     3 O2   O3   C5
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H8     1 O4
END   
HET    HA7             21
HETNAM     HA7 (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridi
HETNAM   2 HA7 ne-7-carboxylic acid
FORMUL      HA7    C7 H8 N2 O4

RESIDUE   HA8     23
CONECT      C14    3 C13  H14 H14A
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 C12  N10  H11
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N10    2 C11  C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    HA8             23
HETNAM     HA8 N6-(buta-2,3-dienyl)adenine
FORMUL      HA8    C9 H9 N5

RESIDUE   HAA     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      HO3    1 O3'
CONECT      HO4    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    HAA             20
HETNAM     HAA 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      HAA    C8 H8 O4

RESIDUE   HAB     28
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    HAB             28
HETNAM     HAB 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
FORMUL      HAB    C13 H10 N2 O3

RESIDUE   HAC     29
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O1   O2
CONECT      N8     3 C8  HN81 HN82
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO2    1 O2
END   
HET    HAC             29
HETNAM     HAC BETA-CYCLOHEXYL-ALANINE
FORMUL      HAC    C9 H17 N1 O2

RESIDUE   HAD     14
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      N      3 C1   OH   C
CONECT      OH     2 N    HO
CONECT      C      3 N    O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO2    1 O2
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    HAD             14
HETNAM     HAD (CARBOXYHYDROXYAMINO)ETHANOIC ACID
FORMUL      HAD    C3 H5 N1 O5

RESIDUE   HAE     10
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N
CONECT      O2     1 C2
CONECT      N      3 C2   O    HN
CONECT      O      2 N    HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN     1 N
CONECT      HO     1 O
END   
HET    HAE             10
HETNAM     HAE ACETOHYDROXAMIC ACID
FORMUL      HAE    C2 H5 N1 O2

RESIDUE   HAG     64
CONECT      C1     3 CA1  O11  O12
CONECT      C2     3 CA2  O2   N3
CONECT      C3     3 CA3  O31  O32
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 C1   N1   CB1 HCA1
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG12 HG11
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2 HN21
CONECT      CA2    4 C2   N2   CB2 HCA2
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  C41
CONECT      N3     3 C2   CA3 HN31
CONECT      CA3    4 C3   N3  HA31 HA32
CONECT      O31    2 C3  HO31
CONECT      O32    1 C3
CONECT      C41    4 SG2  C42  C44 HC41
CONECT      C42    4 C41  C43 H421 H422
CONECT      O42    2 C43 HO42
CONECT      C43    4 C42  O42  O43 HC43
CONECT      O43    2 C43  C44
CONECT      C44    4 C41  O43  C45 HC44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HCA1    1 CA1
CONECT     HO11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG12    1 CG1
CONECT     HG11    1 CG1
CONECT     HN21    1 N2
CONECT     HCA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HN31    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HO31    1 O31
CONECT     HC41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     HO42    1 O42
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    HAG             64
HETSYN     HAG GSHNA
HETNAM     HAG 4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL
FORMUL      HAG    C19 H33 N3 O8 S1

RESIDUE   HAH     35
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     3 C1   C10  HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  O12  C13
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    HAH             35
HETNAM     HAH (1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-
HETNAM   2 HAH 1,2,3-triol
FORMUL      HAH    C13 H17 N1 O4

RESIDUE   HAI     21
CONECT      C1     4 C2   C6   N    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    HAI             21
HETNAM     HAI CYCLOHEXYLAMMONIUM ION
FORMUL      HAI    C6 H14 N1 1+

RESIDUE   HAL     62
CONECT      CP1    3 CP2  CP6  C1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      C1     4 CP1  C2  HC11 HC12
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      N1     3 C2   C3   HN1
CONECT      C3     3 N1   O1   C4
CONECT      O1     1 C3
CONECT      C4     4 C3   O2  HC41 HC42
CONECT      O2     2 C4   P
CONECT      P      4 O2   O3   O4   C5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      C5     4 P    C6   N2   HC5
CONECT      C6     4 C5   CR1 HC61 HC62
CONECT      CR1    3 C6   CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  HR4
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      N2     3 C5   C7   HN2
CONECT      C7     3 N2   O5   C8
CONECT      O5     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O6   O7
CONECT      O6     2 C11  HO6
CONECT      O7     1 C11
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HN1    1 N1
CONECT     HC41    1 C4
CONECT     HC42    1 C4
xxCONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
CONECT      HN2    1 N2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO6    1 O6
END   
HET    HAL             62
HETNAM     HAL N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYD
HETNAM   2 HAL ROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
FORMUL      HAL    C23 H29 N2 O7 P1

RESIDUE   HAM     54
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 P    C
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    HAM             54
HETNAM     HAM HISTIDYL-ADENOSINE MONOPHOSPHATE
FORMUL      HAM    C16 H21 N8 O8 P1

RESIDUE   HAN     38
CONECT      N1     3 C2   C8   C13
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C9     3 N3   C4   C8
CONECT      C8     3 N1   C7   C9
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      N12    3 C2  H121 H122
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17  H19
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 O19
END   
HET    HAN             38
HETNAM     HAN 2-AMINO-5,6-DIMETHYL-BENZIMIDAZOLE-1-PENTANOIC ACID
FORMUL      HAN    C14 H19 N3 O2

RESIDUE   HAO     29
CONECT      N8     3 N9   HN8  H9
CONECT      N9     3 N8   C10  H10
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C14
CONECT      C13    3 C12  C19  H13
CONECT      C14    3 C12  O15  C17
CONECT      C15    4 O15  H15 H15A H15B
CONECT      O15    2 C14  C15
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  N20
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  O24  O5
CONECT      O24    1 C23
CONECT      HN8    1 N8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT      O5     2 C23  H11
CONECT      H9     1 N8
CONECT      H10    1 N9
CONECT      H11    1 O5
END   
HET    HAO             29
HETNAM     HAO {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acet
HETNAM   2 HAO ic acid
FORMUL      HAO    C10 H11 N3 O5

RESIDUE   HAP     52
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C3   N2   O3
CONECT      C9     4 C10  C12  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    HAP             52
HETNAM     HAP (N-(2-HYDROXAMATEMETHYLENE-4-METHYL-PENTOYL)PHENYLALANY
HETNAM   2 HAP L)METHYL AMINE
FORMUL      HAP    C18 H27 N3 O4

RESIDUE   HAQ     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CE1  HG2  HG3
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    CA2  CD1
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB23 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 N2   CG2  CE1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CG   CD1  CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HA2    1 CA2
CONECT     HB23    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    HAQ             32
HETNAM     HAQ 5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]IN
HETNAM   2 HAQ DOLE-2-CARBOXYLIC ACID
FORMUL      HAQ    C13 H14 N2 O3

RESIDUE   HAR     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH1  HH1
CONECT      NH2    2 CZ   HH2
CONECT      OH1    2 NH1  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 OH1
CONECT      HXT    1 OXT
END   
HET    HAR             27
HETNAM     HAR N-OMEGA-HYDROXY-L-ARGININE
FORMUL      HAR    C6 H14 N4 O3

RESIDUE   HAS    129
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C1D  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4A  C4C  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHD  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      OMD    1 CMD
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHB  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    3 OMD  C2D  HMD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23  C28 H241 H242
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      C28    4 C24  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C32
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HMD    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    HAS            129
HETNAM     HAS HEME-AS
FORMUL      HAS    C54 H64 Fe1 N4 O6

RESIDUE   HAU     38
CONECT      C      3 O    C1   N1
CONECT      O      1 C
CONECT      C1     4 C    H1   H1A  H1B
CONECT      N1     3 C    C3   C7
CONECT      O1     1 C8
CONECT      N2     2 C9   C13
CONECT      C3     4 N1   C4   H3   H3A
CONECT      N3     3 C8   C9   HN3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C8   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N1   C6   H7   H7A
CONECT      C8     3 O1   N3   C5
CONECT      C9     3 N2   N3   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 N2   C12  H13
CONECT      C14    4 C12  H14 H14A H14B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    HAU             38
HETNAM     HAU 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxami
HETNAM   2 HAU de
FORMUL      HAU    C14 H19 N3 O2

RESIDUE   HAV     21
CONECT      NA     3 CA  HNA1 HNA2
CONECT      CA     4 NA   CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      O1     2 N    HO1
CONECT      N      3 C    O1   HN
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HO1    1 O1
CONECT      HN     1 N
END   
HET    HAV             21
HETNAM     HAV HYDROXYAMINOVALINE
FORMUL      HAV    C5 H12 N2 O2

RESIDUE   HAX     91
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1   H21  H22
CONECT      C1     4 C2P  C2   H11  H12
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   OH   HN2
CONECT      OH     2 N2   HO
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    HAX             91
HETNAM     HAX N-HYDROXYAMIDOCARBOXYMETHYLDETHIA COENZYME *A
FORMUL      HAX    C23 H39 N8 O18 P3

RESIDUE   HAZ     66
CONECT      O6     1 C25
CONECT      C25    3 O6   O5   C24
CONECT      O5     2 C25  HO5
CONECT      C22    4 C23  C21 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C25  C23 H241 H242
CONECT      C21    3 C22  O4   N3
CONECT      O4     1 C21
CONECT      N3     3 C21  C18  HN3
CONECT      C15    3 C16  C20  N2
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N2     3 C15  C14  HN2
CONECT      C14    3 N2   O3   C13
CONECT      O3     1 C14
CONECT      C1     4 C10  C2   H11  H12
CONECT      C10    4 C1   C12  C5   C9
CONECT      C11    4 C8  H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      O2     1 N1
CONECT      C13    4 C14  N1  H131 H132
CONECT      N1     4 C3   O2   C13  C5
CONECT      C5     4 C10  N1   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C11  C7   C9   O1
CONECT      C9     4 C10  C8   O1   H9
CONECT      O1     2 C8   C9
CONECT      HO5    1 O5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
END   
HET    HAZ             66
HETNAM     HAZ 4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-4-AZA-CYC
HETNAM   2 HAZ LOPROPA[A]NAPHTHALEN-4-YL) -ACETYLAMINO]-PHENYLCARBAMOY
HETNAM   3 HAZ L}-BUTYRIC ACID
FORMUL      HAZ    C24 H33 N3 O6

RESIDUE   HB1     43
CONECT      O3     1 C4
CONECT      C4     2 O3   RU1
CONECT      C5     3 RU1  C6   C9
CONECT      C6     4 RU1  C5   C7  H6C1
CONECT      C7     4 RU1  C6   C8  H7C1
CONECT      C8     4 RU1  C7   C9  H8C1
CONECT      C9     4 RU1  C5   C8  H9C1
CONECT      N3     3 RU1  C2   C3
CONECT      C2     3 N3   C1   H2
CONECT      N1     4 RU1  C11  C10  H1
CONECT      C11    3 N1   C16  C12
CONECT      C16    3 C11  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 C16  C10  C18
CONECT      C10    3 N1   C17  C3
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  O1   N2
CONECT      O1     1 C19
CONECT      C21    3 C18  C20  C22
CONECT      C20    3 C21  N2   O2
CONECT      N2     3 C19  C20  HB
CONECT      O2     1 C20
CONECT      C22    3 C21  C3   C23
CONECT      C3     3 N3   C10  C22
CONECT      C23    3 C22  C1   H23
CONECT      C1     3 C2   C23  HA
CONECT     H6C1    1 C6
CONECT     H7C1    1 C7
CONECT     H8C1    1 C8
CONECT     H9C1    1 C9
CONECT      H2     1 C2
CONECT      H1     1 N1
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HB     1 N2
CONECT      H23    1 C23
CONECT      HA     1 C1
END   
HET    HB1             43
HETNAM     HB1 RUTHENIUM-PYRIDOCARBAZOLE-1
FORMUL      HB1    C23 H13 N3 O3 Ru1

RESIDUE   HBA     15
CONECT      C1'    3 O1'  C1   H1'
CONECT      O1'    1 C1'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    HBA             15
HETNAM     HBA P-HYDROXYBENZALDEHYDE
FORMUL      HBA    C7 H6 O2

RESIDUE   HBB     83
CONECT      C1     4 C2   N22  C23  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C3   C7   H8
CONECT      C10    4 C11  O9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  N15
CONECT      C16    4 C20  N15  C17  H16
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    3 C16  O21  N22
CONECT      N26    3 C27  C25  S32
CONECT      C27    4 N26  C28 H271 H272
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C35    3 S32  C36  C40
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O9
CONECT      O9     2 C10  C6
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C17    4 C16  C19  C18  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O21    1 C20
CONECT      N22    3 C1   C20  H22
CONECT      C23    4 C1   O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 N26  C23 H251 H252
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      S32    4 N26  C35  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    HBB             83
HETSYN     HBB N-[2-HYDROXY-2-(8-ISOPROPYL-6,9-DIOXO-2-OXA-7,10-DIAZA-
HETSYN   2 HBB BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-E
HETSYN   3 HBB THYL]-N-(3-METHYL-BUTYL)-BENZENESULFONAMIDE, INHIBITOR 
HETSYN   4 HBB 3
HETNAM     HBB N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOPROPYL-6,9-DIOXO-2-O
HETNAM   2 HBB XA-7,10-DIAZABICYCLO[11.2.2]HEPTADECA-1(15),13,16-TRIEN
HETNAM   3 HBB -11-YL]ETHYL}-N-ISOPENTYLBENZENESULFONAMIDE
FORMUL      HBB    C30 H43 N3 O6 S1

RESIDUE   HBC     43
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C8   C11  C13  H71
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C7   C10 H111 H112
CONECT      C12    4 C10  C13  C16  H12
CONECT      C13    4 C7   C12  N1   C14
CONECT      N1     3 C13 HN11 HN12
CONECT      C14    3 C1   C13  O1
CONECT      O1     1 C14
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    HBC             43
HETSYN     HBC BICYCLO[2.2.1]HEPTANE
HETNAM     HBC (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHA
HETNAM   2 HBC NONE
FORMUL      HBC    C20 H21 N1 O1

RESIDUE   HBD     17
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C1   O1'  N1'
CONECT      O1'    1 C1'
CONECT      N1'    3 C1' HN'1 HN'2
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N1'
CONECT      HO4    1 O4
END   
HET    HBD             17
HETNAM     HBD 4-HYDROXYBENZAMIDE
FORMUL      HBD    C7 H7 N1 O2

RESIDUE   HBH     81
CONECT      C1     4 C2   N22  C23  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C8   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C3   C7   H8
CONECT      C10    4 C11  O9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  N15
CONECT      C16    4 C20  N15  C17  H16
CONECT      C20    3 C16  O21  N22
CONECT      N26    3 C27  C25  S32
CONECT      C27    4 N26  C28 H271 H272
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C35    3 S32  C36  C40
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O9
CONECT      O9     2 C10  C6
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O19  N19
CONECT      O19    1 C18
CONECT      N19    3 C18 H191 H192
CONECT      O21    1 C20
CONECT      N22    3 C1   C20  H22
CONECT      C23    4 C1   O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 N26  C23 H251 H252
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      S32    4 N26  C35  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    HBH             81
HETSYN     HBH 2-(11-{2-[BENZENESULFONYL-(3-METHYL-BUTYL)-AMINO]-1-HYD
HETSYN   2 HBH ROXY-ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]H
HETSYN   3 HBH EPTADECA-1(16),13(17),14-TRIEN-8-YL)-ACETAMIDE, INHIBIT
HETSYN   4 HBH OR 2
HETNAM     HBH 2-[(8S,11S)-11-{(1R)-1-HYDROXY-2-[ISOPENTYL(PHENYLSULFO
HETNAM   2 HBH NYL)AMINO]ETHYL}-6,9-DIOXO-2-OXA-7,10-DIAZABICYCLO[11.2
HETNAM   3 HBH .2]HEPTADECA-1(15),13,16-TRIEN-8-YL]ACETAMIDE
FORMUL      HBH    C29 H40 N4 O7 S1

RESIDUE   HBI     30
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C7   H8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     3 C7   N5   C9
CONECT      N5     2 C4A  C6
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H8     1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    HBI             30
HETNAM     HBI 7,8-DIHYDROBIOPTERIN
FORMUL      HBI    C9 H13 N5 O3

RESIDUE   HBK     24
CONECT      O1A    2 C2B HO1A
CONECT      C1B    3 O1B  C4B  C8B
CONECT      O1B    2 C1B  C2B
CONECT      C2B    4 O1A  O1B  C3B  H2B
CONECT      C3B    3 C2B  N3B  O3B
CONECT      N3B    3 C3B  C4B  OHB
CONECT      O3B    1 C3B
CONECT      C4B    3 C1B  N3B  C5B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  O7B  C8B
CONECT      O7B    2 C7B  C9B
CONECT      C8B    3 C1B  C7B  H8B
CONECT      C9B    4 O7B  H9B H9BA H9BB
CONECT      OHB    2 N3B HOHB
CONECT     HO1A    1 O1A
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H8B    1 C8B
CONECT      H9B    1 C9B
CONECT     H9BA    1 C9B
CONECT     H9BB    1 C9B
CONECT     HOHB    1 OHB
END   
HET    HBK             24
HETNAM     HBK (2S)-2,4-dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-on
HETNAM   2 HBK e
FORMUL      HBK    C9 H9 N1 O5

RESIDUE   HBL     30
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N5     2 C4A  C6
CONECT      N8     3 C8A  C7   HN8
CONECT      C6     3 N5   C7   C8
CONECT      C7     4 N8   C6  HC71 HC72
CONECT      C8     4 C6   O9   C9   HC8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C8   C10  O10  HC9
CONECT      C10    4 C9  H101 H102 H103
CONECT      O10    2 C9  H10O
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN8    1 N8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO9    1 O9
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H10O    1 O10
END   
HET    HBL             30
HETNAM     HBL 7,8-DIHYDRO-L-BIOPTERIN
FORMUL      HBL    C9 H13 N5 O3

RESIDUE   HBM     54
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C3   C5   O34
CONECT      C6     3 C1   C5   N7
CONECT      C10    3 C11  C8   C15
CONECT      C11    3 C10  C12  H11
CONECT      C1     3 C2   C6   C18
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C4   C6   N9
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 C10  N7   N9
CONECT      N9     2 C5   C8
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14 CL16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14 CL17
CONECT     CL16    1 C13
CONECT     CL17    1 C15
CONECT      C18    3 C1   N19  O33
CONECT      N19    3 C18  C20 HN19
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C25  S29 HN28
CONECT      S29    4 N28  C30  O31  O32
CONECT      C30    4 S29 H301 H302 H303
CONECT      O31    1 S29
CONECT      O32    1 S29
CONECT      O33    1 C18
CONECT      O34    2 C4  HO34
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HN19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN28    1 N28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     HO34    1 O34
END   
HET    HBM             54
HETSYN     HBM 2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFON
HETSYN   2 HBM YL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
HETNAM     HBM 2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-C
HETNAM   2 HBM ARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL
HETNAM   3 HBM ]-AMIDE
FORMUL      HBM    C23 H20 Cl2 N4 O4 S1

RESIDUE   HBN     37
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   N1
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4A  C6   H5
CONECT      N1     3 C7   C    HN1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    HBN             37
HETSYN     HBN L-HISTIDINE BETA NAPHTHYLAMIDE
HETNAM     HBN N-(2-NAPHTHYL)HISTIDINAMIDE
FORMUL      HBN    C16 H16 N4 O1

RESIDUE   HBO     24
CONECT      O1A    2 C2B  H1A
CONECT      C3B    3 N3B  C2B  O3B
CONECT      N3B    3 C3B  C4B  OHB
CONECT      C4B    3 N3B  C1B  C5B
CONECT      C1B    3 C4B  O1B  C8B
CONECT      O1B    2 C1B  C2B
CONECT      C2B    4 O1A  C3B  O1B  H2B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C8B    3 C1B  C7B  H8B
CONECT      O3B    1 C3B
CONECT      OHB    2 N3B  HHB
CONECT      C7B    3 C6B  C8B  O7B
CONECT      O7B    2 C7B  C9B
CONECT      C9B    4 O7B H9B3 H9B2 H9B1
CONECT      H1A    1 O1A
CONECT      H2B    1 C2B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H8B    1 C8B
CONECT      HHB    1 OHB
CONECT     H9B3    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B1    1 C9B
END   
HET    HBO             24
HETNAM     HBO 2,4-DIHYDROXY-7-(METHYLOXY)-2H-1,4-BENZOXAZIN-3(4H)-ONE
FORMUL      HBO    C9 H9 N1 O5

RESIDUE   HBP     51
CONECT      C1     4 N2   C2   H1A  H1B
CONECT      C5     4 C2   C8   H6   H7
CONECT      O10    2 N9  H10A
CONECT      N9     2 O10  C8A
CONECT      C8A    3 N9   C7   H8
CONECT      C7     3 C8A  C6   N2
CONECT      C6     3 C7   C5A  H6A
CONECT      C4     3 C3   C5A  H4A
CONECT      C3     3 C4   N2   H3A
CONECT      N2     3 C1   C7   C3
CONECT      C2     4 C1   C5   H4   H3
CONECT      C5A    3 C6   C4   H5
CONECT      C8     4 C5   C11  H10  H9
CONECT      C11    4 C8   C14  H12  H13
CONECT      C14    4 C11  C17  H15  H16
CONECT      C17    4 C14  N20  H18  H19
CONECT      N20    3 C17  C21  C25
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N20  C24  C26
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  O28
CONECT      O28    2 N27  H28
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT     H10A    1 O10
CONECT      H8     1 C8A
CONECT      H6A    1 C6
CONECT      H4A    1 C4
CONECT      H3A    1 C3
CONECT      H4     1 C2
CONECT      H3     1 C2
CONECT      H5     1 C5A
CONECT      H10    1 C8
CONECT      H9     1 C8
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 O28
END   
HET    HBP             51
HETNAM     HBP 1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
FORMUL      HBP    C19 H26 N4 O2 2+

RESIDUE   HBQ     37
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   C9   N1   H2
CONECT      C3     3 C4   C8   N1
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   F1
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 N1   O2   O3
CONECT      C12    4 C13  C14  O2   H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      F1     1 C7
CONECT      N1     3 C2   C3   C11
CONECT      N2     3 C1   C4   HN2
CONECT      O1     1 C1
CONECT      O2     2 C11  C12
CONECT      O3     1 C11
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
END   
HET    HBQ             37
HETNAM     HBQ ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOX
HETNAM   2 HBQ ALINE-1(2H)-CARBOXYLATE
FORMUL      HBQ    C14 H17 F1 N2 O3

RESIDUE   HBR     14
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   O7   C2   H3
CONECT      O7     2 C3   HO7
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HBR             14
HETNAM     HBR R,3-HYDROXYBUTAN-2-ONE
FORMUL      HBR    C4 H8 O2

RESIDUE   HBS     14
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 C4   O7   C2   H3
CONECT      O7     2 C3   HO7
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   H11  H12  H13
CONECT      O2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HBS             14
HETNAM     HBS S,3-HYDROXYBUTAN-2-ONE
FORMUL      HBS    C4 H8 O2

RESIDUE   HBT     42
CONECT      O2     1 N2
CONECT      N2     3 O2   O3   C13
CONECT      O3     1 N2
CONECT      C13    3 N2   C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   C7
CONECT      C7     3 C8   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C6   HN1
CONECT      C6     3 N1   C14  S1
CONECT      C14    3 C6   C15  C16
CONECT      C15    3 C14  N3   O4
CONECT      N3     3 C15  HN3 HN3A
CONECT      O4     1 C15
CONECT      S1     2 C6   C5
CONECT      C5     3 S1   C4   C16
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C1   C2   H3
CONECT      C1     4 C3   H1   H1A  H1B
CONECT      C2     4 C3   C17  H2   H2A
CONECT      C17    4 C2   C16  H17 H17A
CONECT      C16    3 C14  C5   C17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    HBT             42
HETNAM     HBT (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,
HETNAM   2 HBT 7-tetrahydro-1-benzothiophene-3-carboxamide
FORMUL      HBT    C17 H17 N3 O4 S1

RESIDUE   HBU     20
CONECT      O1     2 C2  HO11
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     3 C4   O8   C9
CONECT      O8     1 C5
CONECT      C9     4 C5   P10 HC91 HC92
CONECT      P10    4 C9   O13  O14  C15
CONECT      O13    1 P10
CONECT      O14    2 P10 H141
CONECT      C15    4 P10 H151 H152 H153
CONECT     HO11    1 O1
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC91    1 C9
CONECT     HC92    1 C9
xxCONECT     H141    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HBU             20
HETNAM     HBU 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID
FORMUL      HBU    C5 H9 O5 P1

RESIDUE   HBX     14
CONECT      C1'    3 O1'  C1   H1'
CONECT      O1'    1 C1'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    HBX             14
HETNAM     HBX benzaldehyde
FORMUL      HBX    C7 H6 O1

RESIDUE   HBY     42
CONECT      C1     4 C2   C13  N1   H1
CONECT      C2     3 C1   N2   S1
CONECT      C3     3 C4   C8   N2
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 N1   O1   O2
CONECT      C10    4 C12  C11  O2   H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C13    4 C1   S2  H131 H132
CONECT      C14    4 S2  H141 H142 H143
CONECT      C15    4 O3  H151 H152 H153
CONECT      N1     3 C1   C4   C9
CONECT      N2     3 C2   C3   HN2
CONECT      O1     1 C9
CONECT      O2     2 C9   C10
CONECT      O3     2 C6   C15
CONECT      S1     1 C2
CONECT      S2     2 C13  C14
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN2    1 N2
END   
HET    HBY             42
HETSYN     HBY HBY 097
HETNAM     HBY (S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3
HETNAM   2 HBY ,4-DIHYDROQUINOXALIN-2(1H)-THIONE
FORMUL      HBY    C15 H20 N2 O3 S2

RESIDUE   HBZ     42
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O12    2 C12 HO12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO12    1 O12
END   
HET    HBZ             42
HETNAM     HBZ N-{[(4-hydroxyphenyl)carbonyl]carbamoyl}-beta-D-glucopy
HETNAM   2 HBZ ranosylamine
FORMUL      HBZ    C14 H18 N2 O8

RESIDUE   HC0     24
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
CONECT      O1     3 FE1 HO11 HO12
CONECT      O8     1 C8
CONECT      O3     1 C3
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     1 C7
CONECT      C3     3 FE1  O3   H33
CONECT      C4     3 FE1  O4   H44
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     3 FE2  O6   H66
CONECT      C7     3 FE2  O7   H77
CONECT      C8     3 FE2  O8   H88
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT      H33    1 C3
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H88    1 C8
END   
HET    HC0             24
HETNAM     HC0 2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER
FORMUL      HC0    C6 H7 Fe2 O7 S2

RESIDUE   HC1     24
CONECT      S1     2 FE1  FE2
CONECT      S2     2 FE1  FE2
CONECT      O1     3 FE1 HO11 HO12
CONECT      O2     3 FE2 HO21 HO22
CONECT      O3     1 C3
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     1 C7
CONECT      C3     3 FE1  O3   H33
CONECT      C4     3 FE1  O4   H44
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     3 FE2  O6   H66
CONECT      C7     3 FE2  O7   H77
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT      H33    1 C3
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
END   
HET    HC1             24
HETNAM     HC1 2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
FORMUL      HC1    C5 H8 Fe2 O7 S2

RESIDUE   HC2     75
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  O2
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C3   HO1
CONECT      O2     2 C20  HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    HC2             75
HETSYN     HC2 (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
HETNAM     HC2 20-HYDROXYCHOLESTEROL
FORMUL      HC2    C27 H46 O2

RESIDUE   HC3     75
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   C4   H3
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O2
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O2     2 C25  HO2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO2    1 O2
END   
HET    HC3             75
HETSYN     HC3 (3BETA)-CHOLEST-5-ENE-3,25-DIOL
HETNAM     HC3 25-HYDROXYCHOLESTEROL
FORMUL      HC3    C27 H46 O2

RESIDUE   HC4     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C1'  H3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4'    2 C4' HO4'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HO4'    1 O4'
END   
HET    HC4             20
HETSYN     HC4 PARA-COUMARIC ACID
HETNAM     HC4 4'-HYDROXYCINNAMIC ACID
FORMUL      HC4    C9 H8 O3

RESIDUE   HC5     44
CONECT      CAC    4 CAD HAC1 HAC2 HAC3
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  OAK
CONECT      OAI    1 CAH
CONECT      OAK    2 CAH  CAP
CONECT      CAP    4 OAK  CAQ  CAO  HAP
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  OAL  OAS
CONECT      OAL    2 CAR HOAL
CONECT      OAS    1 CAR
CONECT      CAO    4 CAP  NAN HAO1 HAO2
CONECT      NAN    4 CAO  CAT  CAJ  CAM
CONECT      CAT    4 NAN HAT1 HAT2 HAT3
CONECT      CAJ    4 NAN HAJ1 HAJ2 HAJ3
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HOAL    1 OAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    HC5             44
HETSYN     HC5 HEXANOYLCARNITINE
HETNAM     HC5 (R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-A
HETNAM   2 HC5 MINIUM
FORMUL      HC5    C13 H26 N1 O4 1+

RESIDUE   HC6     64
CONECT      CAC    4 NAA  CAD  HAC HACA
CONECT      NAA    4 CAC  CBA  CBB  CAB
CONECT      CBA    4 NAA  HBA HBAA HBAB
CONECT      CBB    4 NAA  HBB HBBA HBBB
CONECT      CAB    4 NAA  CAF  HAB HABA
CONECT      CAF    4 CAB  OAE  HAF HAFA
CONECT      OAE    2 CAF  CAD
CONECT      CAD    4 CAC  OAE  OBC  CAG
CONECT      OBC    2 CAD  H33
CONECT      CAG    3 CAD  CAL  CAH
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAK  CAI  CAM
CONECT      CAM    3 CAJ  CAR  CAN
CONECT      CAR    3 CAM  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAQ  CAO  CAS
CONECT      CAS    4 CAP  OBD  CAX  OAT
CONECT      OBD    2 CAS  H34
CONECT      CAX    4 CAS  NAW  HAX HAXA
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  NAW  HAV HAVA
CONECT      NAW    4 CAX  CAV  CAZ  CAY
CONECT      CAZ    4 NAW  HAZ HAZA HAZB
CONECT      CAY    4 NAW  HAY HAYA HAYB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT      H33    1 OBC
CONECT      H34    1 OBD
END   
HET    HC6             64
HETNAM     HC6 (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimet
HETNAM   2 HC6 hylmorpholin-4-ium)
FORMUL      HC6    C24 H34 N2 O4 2+

RESIDUE   HC7     69
CONECT      CAW    4 NBG  CBE H1AW H2AW
CONECT      NBG    4 CAW  CAC  CAD  CAT
CONECT      CAC    4 NBG H1AC H2AC H3AC
CONECT      CAD    4 NBG H1AD H2AD H3AD
CONECT      CAT    4 NBG  CAR H1AT H2AT
CONECT      CAR    4 CAT  OAX H1AR H2AR
CONECT      OAX    2 CAR  CBE
CONECT      CBE    4 CAW  OAX  OAG  CBD
CONECT      OAG    2 CBE HOAG
CONECT      CBD    3 CBE  CAQ  CAP
CONECT      CAQ    3 CBD  CAO  HAQ
CONECT      CAO    3 CAQ  CBC  HAO
CONECT      CAP    3 CBD  CAN  HAP
CONECT      CAN    3 CAP  CBC  HAN
CONECT      CBC    3 CAO  CAN  CBB
CONECT      CBB    3 CBC  CAM  CAL
CONECT      CAM    3 CBB  CAK  HAM
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CBB  CAJ  HAL
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CBA    3 CAK  CAJ  CAZ
CONECT      CAZ    3 CBA  OAE  CAV
CONECT      OAE    1 CAZ
CONECT      CAV    4 CAZ  NBF H1AV H2AV
CONECT      NBF    4 CAV  CAA  CAB  CAU
CONECT      CAA    4 NBF H1AA H2AA H3AA
CONECT      CAB    4 NBF H1AB H2AB H3AB
CONECT      CAU    4 NBF  CAS H1AU H2AU
CONECT      CAS    4 CAU  OAY H1AS H2AS
CONECT      OAY    2 CAS  PBH
CONECT      PBH    4 OAY  OAH  OAI  OAF
CONECT      OAH    2 PBH  H34
CONECT      OAI    1 PBH
CONECT      OAF    2 PBH  H35
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT     H1AD    1 CAD
CONECT     H2AD    1 CAD
CONECT     H3AD    1 CAD
CONECT     H1AT    1 CAT
CONECT     H2AT    1 CAT
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     HOAG    1 OAG
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     H1AV    1 CAV
CONECT     H2AV    1 CAV
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
xxCONECT      H34    1 OAH
xxCONECT      H35    1 OAF
END   
HET    HC7             69
HETSYN     HC7 2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}
HETSYN   2 HC7 acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4
HETSYN   3 HC7 -ium
HETNAM     HC7 (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}ace
HETNAM   2 HC7 tyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-iu
HETNAM   3 HC7 m
FORMUL      HC7    C24 H35 N2 O7 P1 2+

RESIDUE   HC8     37
CONECT      O21    1 C19
CONECT      C19    3 O21  C20  C18
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C18    3 C19  C5   C16
CONECT      C5     3 C18  C4   C6
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C2     3 C4   O3   C1
CONECT      O3     1 C2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C16    3 C18  O17  C15
CONECT      O17    2 C16 HO17
CONECT      C15    3 C16  C7   C13
CONECT      C7     3 C15  C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C13    3 C15  O14  C12
CONECT      O14    2 C13 HO14
CONECT      C12    3 C13  C9   H12
CONECT      C9     3 C12  C8   O10
CONECT      C8     3 C7   C9   H8
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HO17    1 O17
CONECT      H6     1 C6
CONECT     HO14    1 O14
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    HC8             37
HETNAM     HC8 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)prop
HETNAM   2 HC8 an-2-one
FORMUL      HC8    C16 H16 O5

RESIDUE   HC9     75
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C3   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C22  HO2
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 O2   C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    HC9             75
HETNAM     HC9 (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol
FORMUL      HC9    C27 H46 O2

RESIDUE   HCA     24
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   O7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O3   O4
CONECT      C7     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      O5     1 C7
CONECT      O6     2 C7   HO6
CONECT      O7     2 C3   HO7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    HCA             24
HETNAM     HCA 3-HYDROXY-3-CARBOXY-ADIPIC ACID
FORMUL      HCA    C7 H10 O7

RESIDUE   HCB    174
CONECT      CO     4 N21  N22  N23  N24
CONECT      N21    3 CO   C1   C4
CONECT      N22    3 CO   C6   C9
CONECT      N23    3 CO   C11  C14
CONECT      N24    3 CO   C16  C19
CONECT      C1     4 N21  C20  C2   C19
CONECT      C20    4 C1  H201 H202 H203
CONECT      C2     4 C1   C25  C26  C3
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    4 C2   C27 H261 H262
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 H291 H292
CONECT      C3     4 C2   C30  C4   H3
CONECT      C30    4 C3   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O34  N33
CONECT      O34    1 C32
CONECT      N33    3 C32 H331 H332
CONECT      C4     3 N21  C3   C5
CONECT      C5     3 C4   C35  C6
CONECT      C35    4 C5  H351 H352 H353
CONECT      C6     3 N22  C5   C7
CONECT      C7     4 C6   C36  C37  C8
CONECT      C36    4 C7  H361 H362 H363
CONECT      C37    4 C7   C38 H371 H372
CONECT      C38    3 C37  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38 H401 H402
CONECT      C8     4 C7   C41  C9   H8
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43 H451 H452
CONECT      C9     3 N22  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N23  C10  C12
CONECT      C12    4 C11  C46  C47  C13
CONECT      C46    4 C12 H461 H462 H463
CONECT      C47    4 C12 H471 H472 H473
CONECT      C13    4 C12  C48  C14  H13
CONECT      C48    4 C13  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 C49  O51  N52
CONECT      O51    1 C50
CONECT      N52    3 C50 H521 H522
CONECT      C14    3 N23  C13  C15
CONECT      C15    3 C14  C53  C16
CONECT      C53    4 C15 H531 H532 H533
CONECT      C16    3 N24  C15  C17
CONECT      C17    4 C16  C54  C55  C18
CONECT      C54    4 C17 H541 H542 H543
CONECT      C55    4 C17  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    3 C56  O58  N59
CONECT      O58    1 C57
CONECT      N59    3 C57  C1P  H59
CONECT      C18    4 C17  C60  C19  H18
CONECT      C60    4 C18  C61 H601 H602
CONECT      C61    3 C60  O63  N62
CONECT      O63    1 C61
CONECT      N62    3 C61 H621 H622
CONECT      C19    4 N24  C1   C18  H19
CONECT      C1P    4 N59  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P  O3   H2P
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      O3     2 C2P  P
CONECT      O4     1 P
CONECT      O5     1 P
CONECT      P      4 O3   O4   O5   O2
CONECT      O2     2 P    C3R
CONECT      C3R    4 O2   C2R  C4R  H3R
CONECT      C2R    4 C3R  O7R  C1R  H2R
CONECT      O7R    2 C2R  H7R
CONECT      C1R    4 C2R  O6R  N1B  H1R
CONECT      O6R    2 C1R  C4R
CONECT      C4R    4 C3R  O6R  C5R  H4R
CONECT      C5R    4 C4R  O8R H5R1 H5R2
CONECT      O8R    2 C5R  H8R
CONECT      N1B    3 C1R  C8B  C2B
CONECT      C8B    3 N1B  C9B  C7B
CONECT      C2B    3 N1B  N3B  H2B
CONECT      N3B    2 C2B  C9B
CONECT      C9B    3 C8B  N3B  C4B
CONECT      C4B    3 C9B  C5B  H4B
CONECT      C5B    3 C4B  O5M  C6B
CONECT      O5M    2 C5B  H5M
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C8B  C6B  H7B
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H8     1 C8
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H10    1 C10
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H13    1 C13
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H59    1 N59
CONECT      H18    1 C18
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT      H19    1 C19
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H2P    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT      H3R    1 C3R
CONECT      H2R    1 C2R
CONECT      H7R    1 O7R
CONECT      H1R    1 C1R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H8R    1 O8R
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5M    1 O5M
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
END   
HET    HCB            174
HETNAM     HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE
FORMUL      HCB    C60 H84 Co1 N13 O15 P1 2+

RESIDUE   HCC     31
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  H9
CONECT      O10    2 C5   H10
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    1 C7
CONECT      O18    2 C14  H18
CONECT      O19    2 C1   H19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT      H19    1 O19
END   
HET    HCC             31
HETNAM     HCC 2',4,4'-TRIHYDROXYCHALCONE
FORMUL      HCC    C15 H12 O4

RESIDUE   HCD     75
CONECT      C1     4 C2   C10  H1   H1A
CONECT      O1     2 C3   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C20  HO2
CONECT      C3     4 O1   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    4 O2   C17  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    HCD             75
HETSYN     HCD 20S-hydroxycholesterol
HETNAM     HCD (3alpha,8alpha)-cholest-5-ene-3,20-diol
FORMUL      HCD    C27 H46 O2

RESIDUE   HCE     50
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H1
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     4 CB   S5'  H8   H9
CONECT      S5'    2 CG   C5'
CONECT      C5'    4 S5'  C4'  H10  H11
CONECT      C4'    4 C5'  C1'  C3'  H12
CONECT      C1'    4 C4'  N1'  H13  H14
CONECT      C3'    4 C4'  O3'  C2'  H15
CONECT      O3'    2 C3'  H16
CONECT      C2'    4 C3'  N1'  H17  H18
CONECT      N1'    3 C1'  C2'  C10
CONECT      C10    4 N1'  C9   H20  H21
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   N7   H22
CONECT      N7     3 C8   C5   H23
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H24
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H25  H26
CONECT      H1     1 OXT
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CG
CONECT      H9     1 CG
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C4'
CONECT      H13    1 C1'
CONECT      H14    1 C1'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C2'
CONECT      H18    1 C2'
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H22    1 C8
CONECT      H23    1 N7
CONECT      H24    1 C2
CONECT      H25    1 N6
CONECT      H26    1 N6
END   
HET    HCE             50
HETSYN     HCE homocysteine-DADMe-Immucillin-A
HETNAM     HCE {(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)me
HETNAM   2 HCE thyl]-4-hydroxypyrrolidin-3-yl}-L-methionine
FORMUL      HCE    C16 H24 N6 O3 S1

RESIDUE   HCG     40
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  H30  HC1
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HS     1 S17
CONECT      H19    1 O19
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT      HC1    1 C30
END   
HET    HCG             40
HETNAM     HCG DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE
FORMUL      HCG    C11 H19 N3 O6 S1

RESIDUE   HCI     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HCI             21
HETSYN     HCI 3PP; 3-PHENYLPROPIONIC ACID
HETNAM     HCI HYDROCINNAMIC ACID
FORMUL      HCI    C9 H10 O2

RESIDUE   HCL     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H2   H
CONECT      O      1 C
CONECT      CL     1 C2
CONECT      C1     3 C2   C5   CA
CONECT      C2     3 CL   C1   C3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C6   H4
CONECT      O4     2 C6   HO4
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   O4   C5
CONECT      CA     4 C    N    C1   HA
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    HCL             22
HETNAM     HCL (2S)-2-azanyl-2-[2-chloranyl-3,5-bis(oxidanyl)phenyl]et
HETNAM   2 HCL hanoic acid
FORMUL      HCL    C8 H8 Cl1 N1 O4

RESIDUE   HCN     28
CONECT      S1     4 FE1  FE2  C9   HS1
CONECT      S2     4 FE1  FE2  C10  HS2
CONECT      O1     2 C10  C9
CONECT      C10    4 S2   O1   H10 H10A
CONECT      C9     4 S1   O1   H9   H9A
CONECT      O3     1 C3
CONECT      N4     1 C4
CONECT      O5     1 C5
CONECT      N6     1 C6
CONECT      O7     1 C7
CONECT      C3     3 FE1  O3   H3
CONECT      C4     2 FE1  N4
CONECT      C5     3 FE1  FE2  O5
CONECT      C6     2 FE2  N6
CONECT      C7     3 FE2  O7   H7
CONECT      O2     3 FE2  HO2  H12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      HS1    1 S1
CONECT      HS2    1 S2
CONECT      H12    1 O2
END   
HET    HCN             28
HETNAM     HCN 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER 
HETNAM   2 HCN CLUSTER
FORMUL      HCN    C7 H10 Fe2 N2 O5 S2

RESIDUE   HCO     78
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    4 C2B  C4B  CAB H3B3
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  OAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      OAB    2 CAB  HO1
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    4 C2C  C4C  CAC H3C3
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     H3B3    1 C3B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     H3C3    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT      HO1    1 OAB
END   
HET    HCO             78
HETNAM     HCO 2-ACETYL-PROTOPORPHYRIN IX
FORMUL      HCO    C34 H34 Fe1 N4 O5

RESIDUE   HCP     45
CONECT      C3     3 C2   C4   O1
CONECT      C2     3 C3   N1   C2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   HC6
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N2   HC4
CONECT      N2     2 C4A  C
CONECT      C      4 N2   CA1  CA2  P2
CONECT      CA1    4 C    CB1 HA11 HA12
CONECT      CB1    4 CA1  CB2 HB11 HB12
CONECT      CB2    4 CB1  CA2 HB21 HB22
CONECT      CA2    4 C    CB2 HA21 HA22
CONECT      P2     4 C    O6   O7   O8
CONECT      O6     2 P2   HO6
CONECT      O7     1 P2
CONECT      O8     2 P2   HO8
CONECT      O1     2 C3   HO1
CONECT      C2A    4 C2  HC21 HC22 HC23
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   O2  HC51 HC52
CONECT      O2     2 C5A  P1
CONECT      P1     4 O2   O5   O3   O4
CONECT      O5     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      HC6    1 C6
CONECT      HC4    1 C4A
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      HO1    1 O1
CONECT     HC21    1 C2A
CONECT     HC22    1 C2A
CONECT     HC23    1 C2A
CONECT     HC51    1 C5A
CONECT     HC52    1 C5A
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    HCP             45
HETNAM     HCP 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY
HETNAM   2 HCP RIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID
FORMUL      HCP    C13 H20 N2 O8 P2

RESIDUE   HCR     75
CONECT      C18    4 C13 H181 H182 H183
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10 H191 H192 H193
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   C4   H3
CONECT      O1     2 C3   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   O2   C8   H7
CONECT      O2     2 C7   HO2
CONECT      C8     4 C9   C7   C14  H8
CONECT      C14    4 C13  C8   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    HCR             75
HETSYN     HCR (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
HETNAM     HCR 7-HYDROXYCHOLESTEROL
FORMUL      HCR    C27 H46 O2

RESIDUE   HCS     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   HD
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 SD
CONECT      HXT    1 OXT
END   
HET    HCS             17
HETNAM     HCS 2-AMINO-4-MERCAPTO-BUTYRIC ACID
FORMUL      HCS    C4 H9 N1 O2 S1

RESIDUE   HCT     23
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O3   O4
CONECT      C7     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C6
CONECT      O4     2 C6   HO4
CONECT      O5     2 C7   HO5
CONECT      O6     1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    HCT             23
HETNAM     HCT (2R)-butane-1,2,4-tricarboxylic acid
FORMUL      HCT    C7 H10 O6

RESIDUE   HCV     52
CONECT      C8     3 O1   C9   N1
CONECT      O1     1 C8
CONECT      O2     1 C13
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C13    3 O2   C12  O3
CONECT      C12    4 C13  C11  N2   H12
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N2     3 C12  HN2 HN2A
CONECT      O3     2 C13  HO3
CONECT      N1     3 C8   C5   HN1
CONECT      C5     4 N1   C6   C4   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   S    H7   H7A
CONECT      S      2 C7   HS
CONECT      C4     3 C5   O    N
CONECT      O      1 C4
CONECT      N      3 C4   C3   HN
CONECT      C3     4 N    C1   C14  H3
CONECT      C1     4 C3   C    C2   H1
CONECT      C      4 C1   H    HA   HB
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C14    3 C3   O5   O4
CONECT      O5     1 C14
CONECT      O4     2 C14  HO4
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HS     1 S
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HO4    1 O4
END   
HET    HCV             52
HETSYN     HCV Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
HETNAM     HCV N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-val
HETNAM   2 HCV ine
FORMUL      HCV    C15 H27 N3 O6 S1

RESIDUE   HCW     62
CONECT      OBH    1 CAV
CONECT      CAV    3 OBH  NAF  NAE
CONECT      NAF    3 CAV  CAW  HAF
CONECT      CAW    3 NAF  CBB  CAX
CONECT      CBB    3 CAW  CBA  HBB
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CBA  CAY  CBC
CONECT      CBC    3 CAZ  CBD  NAG
CONECT      CBD    4 CBC HBD1 HBD2 HBD3
CONECT      NAG    2 CBC  NAH
CONECT      NAH    3 NAG  CBE  HAH
CONECT      CBE    3 NAH  NAI  NAJ
CONECT      NAI    3 CBE  CBF  HAI
CONECT      CBF    4 NAI  CBG HBF1 HBF2
CONECT      CBG    4 CBF  NAJ HBG1 HBG2
CONECT      NAJ    2 CBE  CBG
CONECT      NAE    3 CAV  CAS  HAE
CONECT      CAS    3 NAE  CAR  CAT
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAU  CAN
CONECT      CAU    3 CAP  CAT  HAU
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAN    3 CAP  CAO  NAD
CONECT      CAO    4 CAN HAO1 HAO2 HAO3
CONECT      NAD    2 CAN  NAC
CONECT      NAC    3 NAD  CAM  HAC
CONECT      CAM    3 NAC  NAB  NAA
CONECT      NAB    2 CAM  CAL
CONECT      CAL    4 NAB  CAK HAL1 HAL2
CONECT      CAK    4 CAL  NAA HAK1 HAK2
CONECT      NAA    3 CAM  CAK  HAA
CONECT      HAF    1 NAF
CONECT      HAE    1 NAE
CONECT      HBB    1 CBB
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAY    1 CAY
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HAH    1 NAH
CONECT      HAI    1 NAI
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAC    1 NAC
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HAA    1 NAA
END   
HET    HCW             62
HETNAM     HCW 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEH
HETNAM   2 HCW YDRAZONOYL]PHENYL}UREA
FORMUL      HCW    C23 H28 N10 O1

RESIDUE   HCX     25
CONECT      P      4 O1P  O2P  O5'  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C4     4 C7   C4'  C1'  H4
CONECT      C7     4 C4   C1'  H71  H72
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C4   C5'  C3'  H4'
CONECT      C1'    4 C4   C7   C2'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3'  H3'
xxCONECT      H2P    1 O2P
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT      HP1    1 P
END   
HET    HCX             25
HETNAM     HCX (SOUTH) BICYCLO[3.1.0]HEXANE
FORMUL      HCX    C7 H13 O4 P1

RESIDUE   HCY     56
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C12    4 C11  C13 H121 H122
CONECT      C11    4 C9   C12  O2   H11
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H211 H212
CONECT      O1     1 C3
CONECT      O2     2 C11  H2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT      H4     1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H2     1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 O3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H5     1 O5
END   
HET    HCY             56
HETSYN     HCY CORTISOL
HETNAM     HCY (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-di
HETNAM   2 HCY one
FORMUL      HCY    C21 H30 O5

RESIDUE   HCZ     25
CONECT      N01    3 S02 HN01 HN0A
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  S15
CONECT      C08    3 C07  C09  N12
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C05  C09 CL11
CONECT     CL11    1 C10
CONECT      N12    3 C08  C13 HN12
CONECT      C13    4 N12  N14  H13 H13A
CONECT      N14    3 C13  S15 HN14
CONECT      S15    4 C07  N14  O16  O17
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
END   
HET    HCZ             25
HETNAM     HCZ 6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfon
HETNAM   2 HCZ amide 1,1-dioxide
FORMUL      HCZ    C7 H8 Cl1 N3 O4 S2

RESIDUE   HD1     67
CONECT      O1     1 C14
CONECT      C14    3 O1   N4   C5
CONECT      N4     3 C14  C15  H4
CONECT      C15    4 N4   C20  C16  H15
CONECT      C20    4 C15  C19  C21  H20
CONECT      C19    4 C20  C18 H191 H192
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O2   C24
CONECT      C23    4 C22  C18 H231 H232
CONECT      C18    4 C19  C23  C17  H18
CONECT      C17    4 C18  C16 H171 H172
CONECT      O2     2 C22  H2
CONECT      C24    4 C22  C16 H241 H242
CONECT      C16    4 C15  C17  C24  H16
CONECT      C5     3 C14  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N2   N1
CONECT      N2     3 C8   C12  C9
CONECT      C12    4 N2   C11 H121 H122
CONECT      C11    4 C12  N3  H111 H112
CONECT      N3     3 C11  C13  C10
CONECT      C13    4 N3  H131 H132 H133
CONECT      C10    4 N3   C9  H101 H102
CONECT      C9     4 N2   C10 H91C H92C
CONECT      N1     2 C8   C4
CONECT      C4     3 C5   N1   S1
CONECT      S1     2 C4   C3
CONECT      C3     4 S1   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      H4     1 N4
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H2     1 O2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    HD1             67
HETNAM     HD1 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adam
HETNAM   2 HD1 antyl]-2-propylsulfanyl-pyridine-3-carboxamide
FORMUL      HD1    C24 H36 N4 O2 S1

RESIDUE   HD2     65
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   C8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N7
CONECT      N6     2 C1   C5
CONECT      N7     3 C5   C27  H7
CONECT      C8     4 C3   C9   C12  H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C8   C11 H121 H122
CONECT      C13    3 C2   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17  C21  H16
CONECT      C17    4 C16  C18  C25  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C16  C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  O26
CONECT      C24    4 C19  C23 H241 H242
CONECT      C25    4 C17  C23 H251 H252
CONECT      O26    2 C23  H26
CONECT      C27    4 N7   C28  C31  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 C27  O30 H311 H312
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H27    1 C27
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    HD2             65
HETNAM     HD2 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3
HETNAM   2 HD2 S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide
FORMUL      HD2    C24 H34 N4 O3

RESIDUE   HDA     13
CONECT      NA     3 C    OB   CB
CONECT      C      3 NA   O    HC
CONECT      O      1 C
CONECT      OB     2 NA   HOB
CONECT      CB     4 NA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      HC     1 C
CONECT      HOB    1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
END   
HET    HDA             13
HETNAM     HDA HADACIDIN
FORMUL      HDA    C3 H5 N1 O4

RESIDUE   HDB     34
CONECT      C01    3 C02  C06  C07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  B
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C01  N09 H071 H072
CONECT      B      3 C04  O13  O14
CONECT      N09    3 C07  C10  H09
CONECT      C10    3 N09  N11  N12
CONECT      N11    3 C10 H111 H112
CONECT      N12    2 C10  H12
CONECT      O13    2 B    C15
CONECT      O14    2 B    C16
CONECT      C15    4 O13  C16  C17  H15
CONECT      C16    4 O14  C15 H161 H162
CONECT      C17    4 C15  O18 H171 H172
CONECT      O18    2 C17  H18
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H09    1 N09
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
END   
HET    HDB             34
HETNAM     HDB (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BEN
HETNAM   2 HDB ZYL)GUANIDINE
FORMUL      HDB    C11 H16 B1 N3 O3

RESIDUE   HDC    114
CONECT      OAP    2 CAP  H10
CONECT      CAP    4 OAP  C9P  CBP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O2'  C4'  H3'
CONECT      O2'    2 C3'  H2'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9' H101 H102 H103
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C2B    4 C1B  O2B  C3B  H3
CONECT      O2B    2 C2B  H4
CONECT      C3B    4 C4B  C2B  O3B  H5
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O9A  O8A  O7A
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O7A    2 P3B  HO7
CONECT      H10    1 OAP
CONECT      H1     1 CAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H2'    1 O2'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT      HO5    1 O5A
xxCONECT      HO2    1 O2A
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H8     1 C8A
CONECT      H2     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H3     1 C2B
CONECT      H4     1 O2B
CONECT      H5     1 C3B
xxCONECT      HO8    1 O8A
xxCONECT      HO7    1 O7A
END   
HET    HDC            114
HETSYN     HDC 3R-HYDROXYDECANOYL-COA
HETNAM     HDC 3R-HYDROXYDECANOYL-COENZYME A
FORMUL      HDC    C31 H54 N7 O18 P3 S1

RESIDUE   HDD     76
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    4 C1D  C3D  CMD  OND
CONECT      C3D    4 C2D  C4D  CAD  O1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 C3D  CGD
CONECT      O2D    1 CGD
CONECT      OND    2 C2D  HND
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HND    1 OND
END   
HET    HDD             76
HETSYN     HDD HEME
HETNAM     HDD CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
FORMUL      HDD    C34 H32 Fe1 N4 O5

RESIDUE   HDE     82
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 C2A  CGA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    4 C1A  O1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD  H38
CONECT      C3A    4 C2A  C4A  CMA  ONA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    4 C3B  CBB  HAB HABA
CONECT      CAC    4 C3C  CBC  HAC HACA
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    4 CAB  HBB HBBA HBBB
CONECT      CBC    4 CAC  HBC HBCA HBCB
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    4 C1C  C4B  HHC HHCA
CONECT      CHD    4 C1D  C4C  HHD HHDA
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      ONA    2 C3A HONA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT     HHCA    1 CHC
CONECT      HHD    1 CHD
CONECT     HHDA    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT     HONA    1 ONA
CONECT      H38    1 O2D
END   
HET    HDE             82
HETNAM     HDE CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S
FORMUL      HDE    C34 H38 Fe1 N4 O5

RESIDUE   HDF     43
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C10
CONECT      C5     3 C4A  C5A  H5
CONECT      C5A    3 C5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    HDF             43
HETNAM     HDF 8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZ
HETNAM   2 HDF AISOALLOXAZINE
FORMUL      HDF    C16 H17 N3 O7

RESIDUE   HDI     30
CONECT      C12    4 O4  H121 H122 H123
CONECT      C11    3 O3   O4   C10
CONECT      O3     1 C11
CONECT      O4     2 C12  C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      N1     2 O2   C7
CONECT      O2     2 N1   C9
CONECT      C9     4 C10  O2   C8   HC9
CONECT      C8     4 C9   C7  HC81 HC82
CONECT      C7     3 N1   C8   C6
CONECT      O1     2 C3   HO1
CONECT      C5     3 C6   C4   HC5
CONECT      C6     3 C7   C5   C1
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 C5   C3   HC4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC9    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HO1    1 O1
CONECT      HC5    1 C5
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
END   
HET    HDI             30
HETNAM     HDI 3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID
HETNAM   2 HDI  METHYL ESTER
FORMUL      HDI    C12 H13 N1 O4

RESIDUE   HDL     22
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   N6
CONECT      O5     1 C5
CONECT      N6     3 C5   O6   H8
CONECT      O6     2 N6   H9
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H8     1 N6
CONECT      H9     1 O6
END   
HET    HDL             22
HETSYN     HDL D-arabinohydroxamate
HETNAM     HDL D-arabinohydroxamic acid
FORMUL      HDL    C5 H9 N1 O7

RESIDUE   HDM     81
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 NA   C2A  CHA
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HP71 HP72
CONECT      CBA    4 CAA  CGA HP73 HP74
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  CSA
CONECT      CSA    4 O2A HSA1 HSA2 HSA3
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HM81 HM82 HM83
CONECT      C4A    3 NA   C3A  CHB
CONECT      CHB    3 C4A  C1B  HDM
CONECT      C1B    3 CHB  NB   C2B
CONECT      NB     3 FE   C1B  C4B
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HM11 HM12 HM13
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    3 C3B  CBB HV2A
CONECT      CBB    3 CAB HV2C HV2T
CONECT      C4B    3 NB   C3B  CHC
CONECT      CHC    3 C4B  C1C  HAM
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 FE   C1C  C4C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HM31 HM32 HM33
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    3 C3C  CBC HV4A
CONECT      CBC    3 CAC HV4C HV4T
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HBM
CONECT      C1D    3 CHD  ND   C2D
CONECT      ND     3 FE   C1D  C4D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HM51 HM52 HM53
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CHA    3 C1A  C4D  HGM
CONECT      CAD    4 C3D  CBD HP61 HP62
CONECT      CBD    4 CAD  CGD HP63 HP64
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CSD
CONECT      CSD    4 O2D HSD1 HSD2 HSD3
CONECT     HP71    1 CAA
CONECT     HP72    1 CAA
CONECT     HP73    1 CBA
CONECT     HP74    1 CBA
CONECT     HSA1    1 CSA
CONECT     HSA2    1 CSA
CONECT     HSA3    1 CSA
CONECT     HM81    1 CMA
CONECT     HM82    1 CMA
CONECT     HM83    1 CMA
CONECT      HDM    1 CHB
CONECT     HM11    1 CMB
CONECT     HM12    1 CMB
CONECT     HM13    1 CMB
CONECT     HV2A    1 CAB
CONECT     HV2C    1 CBB
CONECT     HV2T    1 CBB
CONECT      HAM    1 CHC
CONECT     HM31    1 CMC
CONECT     HM32    1 CMC
CONECT     HM33    1 CMC
CONECT     HV4A    1 CAC
CONECT     HV4C    1 CBC
CONECT     HV4T    1 CBC
CONECT      HBM    1 CHD
CONECT     HM51    1 CMD
CONECT     HM52    1 CMD
CONECT     HM53    1 CMD
CONECT      HGM    1 CHA
CONECT     HP61    1 CAD
CONECT     HP62    1 CAD
CONECT     HP63    1 CBD
CONECT     HP64    1 CBD
CONECT     HSD1    1 CSD
CONECT     HSD2    1 CSD
CONECT     HSD3    1 CSD
END   
HET    HDM             81
HETNAM     HDM DIMETHYL PROPIONATE ESTER HEME
FORMUL      HDM    C36 H36 Fe1 N4 O4

RESIDUE   HDN      7
CONECT      N1     2 N2   HN1
CONECT      N2     2 N1   C1
CONECT      C1     4 N2   H11  H12  H13
CONECT      HN1    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HDN              7
HETNAM     HDN METHYLHYDRAZINE
FORMUL      HDN    C1 H4 N2

RESIDUE   HDP     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5B
CONECT      C5B    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5B  C3'  C5'  H4'
CONECT      C1'    4 N1   C2'  C6'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5B
CONECT     H5''    1 C5B
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
xxCONECT     HOP3    1 OP3
END   
HET    HDP             39
HETNAM     HDP [(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYR
HETNAM   2 HDP IMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PH
HETNAM   3 HDP OSPHATE
FORMUL      HDP    C12 H17 N2 O7 P1

RESIDUE   HDS     54
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 C1   O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1  HOS3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HOS3    1 O3S
END   
HET    HDS             54
HETNAM     HDS 1-HEXADECANOSULFONIC ACID
FORMUL      HDS    C16 H34 O3 S1

RESIDUE   HDT     40
CONECT      C22    3 C17  C21  H22
CONECT      N1     3 C2   C6   C9
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   C5   N7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   N15
CONECT      C9     3 N1   C10  C8
CONECT      C8     3 C9   N7   H8
CONECT      C12    3 C11  N13  H12
CONECT      C17    3 C22  C18  N16
CONECT      C14    3 N15  N16  N13
CONECT      N15    2 C10  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  S23  C21
CONECT      O26    1 S23
CONECT      S23    4 C20  O26  O25  N24
CONECT      O25    1 S23
CONECT      N24    3 S23 H241 H242
CONECT      C21    3 C22  C20  H21
CONECT      N16    3 C17  C14  H16
CONECT      N13    2 C12  C14
CONECT      N7     2 C6   C8
CONECT      H22    1 C22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H21    1 C21
CONECT      H16    1 N16
END   
HET    HDT             40
HETNAM     HDT 4-[(4-IMIDAZO[1,2-A]PYRIDIN-3-YLPYRIMIDIN-2-YL)AMINO]BE
HETNAM   2 HDT NZENESULFONAMIDE
FORMUL      HDT    C17 H14 N6 O2 S1

RESIDUE   HDU     33
CONECT      O20    1 C18
CONECT      C18    3 O20  C19  N17
CONECT      C19    4 C18 H191 H192 H193
CONECT      N17    3 C18  C15  H17
CONECT      C15    3 N17  N16  N14
CONECT      N16    2 C15  C11
CONECT      N14    2 C15  C13
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 N16  C12  C7
CONECT      C7     3 C11  N6   C9
CONECT      N6     3 C7   C5   C1
CONECT      C5     3 N6   N8   C4
CONECT      N8     2 C5   C9
CONECT      C9     3 C7   N8   C10
CONECT      C10    4 C9  H101 H102 H103
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 N6   C2   H1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 N17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    HDU             33
HETNAM     HDU N-[4-(2-METHYLIMIDAZO[1,2-A]PYRIDIN-3-YL)-2-PYRIMIDINYL
HETNAM   2 HDU ]ACETAMIDE
FORMUL      HDU    C14 H13 N5 O1

RESIDUE   HDX     33
CONECT      OAA    1 CAO
CONECT      OAB    2 PAS  H10
CONECT      OAC    2 PAT  H11
CONECT      OAD    2 CAQ HOAD
CONECT      OAE    1 PAS
CONECT      OAF    2 PAS  H12
CONECT      OAG    2 PAT  H13
CONECT      OAH    1 PAT
CONECT      CAI    3 CAJ  CAP  HAI
CONECT      CAJ    3 CAI  NAR  HAJ
CONECT      CAK    4 CAL  OAN  HAK HAKA
CONECT      CAL    4 CAK  CAP  HAL HALA
CONECT      CAM    4 NAR  PAS  HAM HAMA
CONECT      OAN    2 CAK  PAT
CONECT      CAO    3 OAA  CAQ  NAR
CONECT      CAP    3 CAI  CAL  CAQ
CONECT      CAQ    3 OAD  CAO  CAP
CONECT      NAR    3 CAJ  CAM  CAO
CONECT      PAS    4 OAB  OAE  OAF  CAM
CONECT      PAT    4 OAC  OAG  OAH  OAN
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
xxCONECT      H10    1 OAB
xxCONECT      H11    1 OAC
xxCONECT      H12    1 OAF
xxCONECT      H13    1 OAG
END   
HET    HDX             33
HETNAM     HDX ({3-hydroxy-2-oxo-4-[2-(phosphonooxy)ethyl]pyridin-1(2H
HETNAM   2 HDX )-yl}methyl)phosphonic acid
FORMUL      HDX    C8 H13 N1 O9 P2

RESIDUE   HDY     57
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     3 C10  N8   C7
CONECT      N8     2 C9   C5
CONECT      C5     3 N8   C4   N6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      N6     3 C5   C1   C7
CONECT      C1     3 C2   N6   H1
CONECT      C7     3 C9   N6   C11
CONECT      C11    3 C7   C12  N16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      N16    2 C11  C15
CONECT      C15    3 N14  N16  N17
CONECT      N17    3 C15  C18  H17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  O24
CONECT      O24    2 C21  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  O31  C27  H26
CONECT      O31    2 C26  H31
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C30  C29
CONECT      C30    4 N28 H301 H302 H303
CONECT      C29    4 N28 H291 H292 H293
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H31    1 O31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    HDY             57
HETNAM     HDY 1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,2-A]PYRID
HETNAM   2 HDY IN-3-YL)PYRIMIDIN-2-YL]AMINO}PHENOXY)PROPAN-2-OL
FORMUL      HDY    C23 H26 N6 O2

RESIDUE   HDZ      2
CONECT      N6A    1 N6B
CONECT      N6B    1 N6A
END   
HET    HDZ              2
HETNAM     HDZ NITROGEN MOLECULE
FORMUL      HDZ    N2

RESIDUE   HE0     57
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C24  C25
CONECT      C3     4 C2   N4   C26  H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 S1   N4   C6   H5
CONECT      C6     4 C5   C7   N8   H6
CONECT      C7     3 C6   O29  H7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HO18
CONECT      N19    3 C15  C20 HN19
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  N23  H22 H22A
CONECT      N23    3 C22 HN23 HN2A
CONECT      C24    4 C2   H24 H24A H24B
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    3 C3   O27  O28
CONECT      O27    2 C26 HO27
CONECT      O28    1 C26
CONECT      O29    1 C7
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     HO18    1 O18
CONECT     HN19    1 N19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HO27    1 O27
END   
HET    HE0             57
HETSYN     HE0 Penicillin analog, bound/open form
HETNAM     HE0 (2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexan
HETNAM   2 HE0 oyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-
HETNAM   3 HE0 carboxylic acid
FORMUL      HE0    C17 H28 N4 O7 S1

RESIDUE   HE1     29
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C1     3 P1   C2   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     4 C4   S1   H31  H32
CONECT      C4     4 C2   C3   H41  H42
CONECT      S1     2 C3   C8
CONECT      OH     2 C7   HO7
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 OH   C6   C8
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO7    1 OH
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    HE1             29
HETNAM     HE1 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
FORMUL      HE1    C10 H13 O4 P1 S1

RESIDUE   HE2     21
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    HE2             21
HETNAM     HE2 HEXAN-1-OL
FORMUL      HE2    C6 H14 O1

RESIDUE   HE3     51
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C9   O9   C2   H8
CONECT      O9     2 C8   HO9
CONECT      C2     4 C8   N4'  N3   S1
CONECT      N4'    3 C2   C4'  H4'
CONECT      C4'    3 N4'  N3'  C5'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C2   C7'  C4
CONECT      C4     3 N3   CM4  C5
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C5     3 C4   C6   S1
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O2A  O3A  O1A
CONECT      O2A    2 PA   H2A
CONECT      O3A    1 PA
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      S1     2 C2   C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H4'    1 N4'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
END   
HET    HE3             51
HETSYN     HE3 2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DI
HETSYN   2 HE3 HYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8
HETSYN   3 HE3 -YL}ETHYL TRIHYDROGEN DIPHOSPHATE
HETNAM     HE3 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE
FORMUL      HE3    C14 H22 N4 O8 P2 S1

RESIDUE   HE4     24
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    HE4             24
HETNAM     HE4 HEPTAN-1-OL
FORMUL      HE4    C7 H16 O1

RESIDUE   HE5     75
CONECT      O1A    1 CGA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    2 CGA  C40
CONECT      C40    4 O2A H401 H402 H403
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  C2A HAA1 HAA2
CONECT      C2A    3 CAA  C1A  C3A
CONECT      C1A    3 C2A  CHA  NA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C3A    3 C2A  CMA  C4A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      C4A    3 C3A  NA   CHB
CONECT      NA     3 C1A  C4A  ZN
CONECT      CHB    3 C4A  C1B  HHB
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  CAB  C4B  H3B
CONECT      CAB    4 C3B HAB1 HAB2 HAB3
CONECT      NB     3 C1B  ZN   C4B
CONECT      ZN     4 NA   NB   ND   NC
CONECT      ND     3 ZN   C4D  C1D
CONECT      C4D    3 CHA  ND   C3D
CONECT      C4B    3 C3B  NB   CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C HAC1 HAC2 HAC3
CONECT      NC     3 ZN   C1C  C4C
CONECT      C4C    3 C3C  NC   CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 ND   CHD  C2D
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  C41
CONECT      C41    4 O2D H411 H412 H413
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HHA    1 CHA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HHB    1 CHB
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HHC    1 CHC
CONECT      H2C    1 C2C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HHD    1 CHD
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    HE5             75
HETSYN     HE5 ZND-DME
HETNAM     HE5 ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
FORMUL      HE5    C32 H34 N4 O4 Zn1

RESIDUE   HE6     61
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4B  HHA
CONECT      C4D    3 ND   CHC  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4C  HHB
CONECT      C4A    3 NA   CHD  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C4D  C1C  HHC
CONECT      C4B    3 NB   CHA  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C4A  C1D  HHD
CONECT      C4C    3 NC   CHB  C3C
CONECT      C2A    3 C1A  CMA  C3A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      C3A    3 C4A  C2A  CAA
CONECT      CAA    3 C3A  O1A  O2A
CONECT      O1A    1 CAA
CONECT      O2A    2 CAA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CNB
CONECT      CNB    4 C3B HNB1 HNB2 HNB3
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CNC
CONECT      CNC    4 C3C HNC1 HNC2 HNC3
CONECT      C2D    3 C1D  C3D  CAD
CONECT      CMD    4 C3D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CMD
CONECT      CAD    3 C2D  O1D  O2D
CONECT      O1D    1 CAD
CONECT      O2D    2 CAD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HNB1    1 CNB
CONECT     HNB2    1 CNB
CONECT     HNB3    1 CNB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HNC1    1 CNC
CONECT     HNC2    1 CNC
CONECT     HNC3    1 CNC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      H2D    1 O2D
END   
HET    HE6             61
HETNAM     HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
FORMUL      HE6    C28 H24 Fe1 N4 O4

RESIDUE   HE7     55
CONECT      OAB    1 CAR
CONECT      CAR    3 OAB  OAC  CAI
CONECT      OAC    2 CAR HOAC
CONECT      CAI    4 CAR  CAK HAI1 HAI2
CONECT      CAK    4 CAI  CAV HAK1 HAK2
CONECT      CAV    3 CAK  OAE  OAQ
CONECT      OAE    1 CAV
CONECT      OAQ    2 CAV  CAW
CONECT      CAW    4 OAQ  CBA  CAM  HAW
CONECT      CBA    4 CAW  CAA  CAZ  CAP
CONECT      CAA    4 CBA HAA1 HAA2 HAA3
CONECT      CAM    4 CAW  CAO HAM1 HAM2
CONECT      CAO    4 CAM  CAZ HAO1 HAO2
CONECT      CAZ    4 CBA  CAO  CAY  HAZ
CONECT      CAY    4 CAZ  CAX  CAL  HAY
CONECT      CAX    4 CAY  CAN  CAU  HAX
CONECT      CAN    4 CAX  CAP HAN1 HAN2
CONECT      CAP    4 CBA  CAN HAP1 HAP2
CONECT      CAL    4 CAY  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAT HAJ1 HAJ2
CONECT      CAT    3 CAJ  CAU  CAH
CONECT      CAU    3 CAX  CAT  CAG
CONECT      CAH    3 CAT  CAS  HAH
CONECT      CAS    3 CAH  OAD  CAF
CONECT      OAD    2 CAS HOAD
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAU  CAF  HAG
CONECT     HOAC    1 OAC
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAW    1 CAW
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAH    1 CAH
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    HE7             55
HETSYN     HE7 1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate
HETSYN   2 HE7 ; (17beta-Estradiol)-17-hemisuccinate
HETNAM     HE7 4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-
HETNAM   2 HE7 yl]oxy}-4-oxobutanoic acid
FORMUL      HE7    C22 H28 O5

RESIDUE   HEA    116
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    3 C3A  OMA  HMA
CONECT      OMA    1 CMA
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HEA            116
HETNAM     HEA HEME-A
FORMUL      HEA    C49 H56 Fe1 N4 O6

RESIDUE   HEB     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB  HAB HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HEB             77
HETSYN     HEB HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CO
HETSYN   2 HEB NTAINING FE)
HETNAM     HEB HEME B/C
FORMUL      HEB    C34 H34 Fe1 N4 O4

RESIDUE   HEC     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HEC             77
HETNAM     HEC HEME C
FORMUL      HEC    C34 H34 Fe1 N4 O4

RESIDUE   HED     18
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   S4
CONECT      S4     2 S3   C5
CONECT      C5     4 S4   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    HED             18
HETNAM     HED 2-HYDROXYETHYL DISULFIDE
FORMUL      HED    C4 H10 O2 S2

RESIDUE   HEE     31
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    C1'
CONECT      O3P    2 P   HOP3
CONECT      C1'    4 O2P  C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP3    1 O3P
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    HEE             31
HETNAM     HEE N-HEXYLPHOSPHONATE ETHYL ESTER
FORMUL      HEE    C8 H19 O3 P1

RESIDUE   HEF     37
CONECT      N1     3 C2   C6   CM
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 N1   C5   S'
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      CM     4 N1   OM   HM1  HM2
CONECT      OM     2 CM   CE1
CONECT      CE1    4 OM   CE2 HE11 HE12
CONECT      CE2    4 CE1  OE  HE21 HE22
CONECT      OE     2 CE2  HOE
CONECT      S'     2 C6   C1'
CONECT      C1'    3 S'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HN3    1 N3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HOE    1 OE
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HEF             37
HETNAM     HEF 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
FORMUL      HEF    C14 H16 N2 O4 S1

RESIDUE   HEG     75
CONECT      MG     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MG   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 MG   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MG   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 MG   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HEG             75
HETNAM     HEG PROTOPORPHYRIN IX CONTAINING MG
FORMUL      HEG    C34 H32 Mg1 N4 O4 2+

RESIDUE   HEH    106
CONECT      CCB    3 O1   C4A  CCA
CONECT      O1     2 CCB  C2
CONECT      C2     3 O1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 CCB  C4   C5
CONECT      C5     3 C4A  C13  C6
CONECT      C13    4 C5  HMA1 HMA2 HMA3
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   CCA
CONECT      C7     3 C6A  O7C  C7A
CONECT      O7C    1 C7
CONECT      C7A    3 C7   C8   CBA
CONECT      C8     3 C7A  C9   C6E
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C6F
CONECT      C11    3 C10  O11  CBA
CONECT      O11    2 C11 H11D
CONECT      CBA    3 C7A  C11  C12
CONECT      CCA    3 CCB  C6A  C12
CONECT      C12    3 CBA  CCA  OCC
CONECT      OCC    1 C12
CONECT      C6E    4 C8   O1E  C5E HE6'
CONECT      O1E    2 C6E  C2E
CONECT      C2E    4 O1E  C1X  C3E HE2'
CONECT      C1X    4 C2E HM11 HM12 HM13
CONECT      C3E    4 C2E  O3E  C4E HE3'
CONECT      O3E    2 C3E  H3E
CONECT      C4E    4 C3E  N4E  C5E HE4'
CONECT      N4E    4 C4E  C2X  C3X  HNE
CONECT      C2X    4 N4E HG21 HG22 HG23
CONECT      C3X    4 N4E HG31 HG32 HG33
CONECT      C5E    4 C6E  C4E  H5E HE5'
CONECT      C6F    4 C10  O1F  C5F HF6'
CONECT      O1F    2 C6F  C2F
CONECT      C2F    4 O1F  C1A  C3F HF2'
CONECT      C1A    4 C2F HM71 HM72 HM73
CONECT      C3F    4 C2F  O3F  C4F HF3'
CONECT      O3F    2 C3F  H3F
CONECT      C4F    4 C3F  N4F  C1C  C5F
CONECT      N4F    4 C4F  C5X  C1B  HNF
CONECT      C5X    4 N4F HK51 HK52 HK53
CONECT      C1B    4 N4F HK61 HK62 HK63
CONECT      C1C    4 C4F HM41 HM42 HM43
CONECT      C5F    4 C6F  C4F  H5F HF5'
CONECT      C14    4 C2   O14  C15  C16
CONECT      O14    2 C14  C16
CONECT      C15    4 C14 HMB1 HMB2 HMB3
CONECT      C16    4 C14  O14  C17  H16
CONECT      C17    4 C16  O17  C18  H17
CONECT      O17    2 C17  C18
CONECT      C18    4 C17  O17  C19  H18
CONECT      C19    4 C18 HMC1 HMC2 HMC3
CONECT      H3     1 C3
CONECT     HMA1    1 C13
CONECT     HMA2    1 C13
CONECT     HMA3    1 C13
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H11D    1 O11
CONECT     HE6'    1 C6E
CONECT     HE2'    1 C2E
CONECT     HM11    1 C1X
CONECT     HM12    1 C1X
CONECT     HM13    1 C1X
CONECT     HE3'    1 C3E
CONECT      H3E    1 O3E
CONECT     HE4'    1 C4E
CONECT      HNE    1 N4E
CONECT     HG21    1 C2X
CONECT     HG22    1 C2X
CONECT     HG23    1 C2X
CONECT     HG31    1 C3X
CONECT     HG32    1 C3X
CONECT     HG33    1 C3X
CONECT      H5E    1 C5E
CONECT     HE5'    1 C5E
CONECT     HF6'    1 C6F
CONECT     HF2'    1 C2F
CONECT     HM71    1 C1A
CONECT     HM72    1 C1A
CONECT     HM73    1 C1A
CONECT     HF3'    1 C3F
CONECT      H3F    1 O3F
CONECT      HNF    1 N4F
CONECT     HK51    1 C5X
CONECT     HK52    1 C5X
CONECT     HK53    1 C5X
CONECT     HK61    1 C1B
CONECT     HK62    1 C1B
CONECT     HK63    1 C1B
CONECT     HM41    1 C1C
CONECT     HM42    1 C1C
CONECT     HM43    1 C1C
CONECT      H5F    1 C5F
CONECT     HF5'    1 C5F
CONECT     HMB1    1 C15
CONECT     HMB2    1 C15
CONECT     HMB3    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HMC1    1 C19
CONECT     HMC2    1 C19
CONECT     HMC3    1 C19
END   
HET    HEH            106
HETNAM     HEH HEDAMYCIN
FORMUL      HEH    C41 H52 N2 O11 2+

RESIDUE   HEL     54
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C24  C25
CONECT      C3     4 C2   N4   C26  H3
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 S1   N4   C6   H5
CONECT      C6     4 C5   C7   N8   H6
CONECT      C7     3 N4   C6   O29
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N19  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    1 C16
CONECT      N19    3 C15  C20  H19
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  N23 H221 H222
CONECT      N23    4 C22 H231 H232 H233
CONECT      C24    4 C2  H241 H242 H243
CONECT      C25    4 C2  H251 H252 H253
CONECT      C26    3 C3   O27  O28
CONECT      O27    1 C26
CONECT      O28    1 C26
CONECT      O29    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT     H233    1 N23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    HEL             54
HETNAM     HEL (2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTAN
HETNAM   2 HEL OYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0
HETNAM   3 HEL ]HEPTANE-2-CARBOXYLATE
FORMUL      HEL    C17 H25 N4 O7 S1 1-

RESIDUE   HEM     75
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  C3A  NA
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  C3B  NB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB  HBB HBBA
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  C3C  NC
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  HBC HBCA
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  C3D  ND
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      NA     3 C1A  C4A  FE
CONECT      NB     3 C1B  C4B  FE
CONECT      NC     3 C1C  C4C  FE
CONECT      ND     3 C1D  C4D  FE
CONECT      FE     4 NA   NB   NC   ND
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      H2A    1 O2A
CONECT      H2D    1 O2D
CONECT      HHA    1 CHA
END   
HET    HEM             75
HETSYN     HEM HEME
HETNAM     HEM PROTOPORPHYRIN IX CONTAINING FE
FORMUL      HEM    C34 H32 Fe1 N4 O4

RESIDUE   HEN     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   HC6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P   HP1O
CONECT      OP2    1 P
CONECT      OP3    2 P   HP3O
CONECT      N4A    2 C4A  CAI
CONECT      CAI    3 N4A  CBC  CBI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    2 CBC H2BO
CONECT      O3B    1 CBC
CONECT      CBI    3 CAI  CGI HBIC
CONECT      CGI    3 CBI  CEI HGIC
CONECT      CEI    4 CGI  PG  HCE1 HCEC
CONECT      PG     4 CEI  OG1  OG2  OG3
CONECT      OG1    2 PG  HG1O
CONECT      OG2    2 PG  HG2O
CONECT      OG3    1 PG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HC6    1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HP1O    1 OP1
xxCONECT     HP3O    1 OP3
CONECT     H2BO    1 O2B
CONECT     HBIC    1 CBI
CONECT     HGIC    1 CGI
CONECT     HCE1    1 CEI
CONECT     HCEC    1 CEI
xxCONECT     HG1O    1 OG1
xxCONECT     HG2O    1 OG2
END   
HET    HEN             45
HETNAM     HEN 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 HEN LMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
FORMUL      HEN    C13 H18 N2 O10 P2

RESIDUE   HEO    117
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A  HA1  HA2  HA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  C11
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      C11    4 C3B  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C26
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C27
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C15 H261 H262 H263
CONECT      C27    4 C19 H271 H272 H273
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HA1    1 CMA
CONECT      HA2    1 CMA
CONECT      HA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HEO            117
HETNAM     HEO HEME O
FORMUL      HEO    C49 H58 Fe1 N4 O5 2+

RESIDUE   HEP     45
CONECT      C1     4 C2   N1   P    H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O3P
CONECT      C12    3 C14  O4   N1
CONECT      C13    4 C14  C15 H131 H132
CONECT      C14    4 C12  C13 H141 H142
CONECT      C15    3 C13  O5   O6
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C11  P
CONECT      O4     1 C12
CONECT      O5     1 C15
CONECT      O6     2 C15  HO6
CONECT      N1     3 C1   C12  HN1
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
xxCONECT     HOP2    1 O2P
CONECT      HO6    1 O6
CONECT      HN1    1 N1
END   
HET    HEP             45
HETNAM     HEP PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE
FORMUL      HEP    C15 H22 N1 O6 P1

RESIDUE   HEQ     96
CONECT      C32    4 C1  H321 H322 H323
CONECT      C1     4 C32  C31  C2   C6
CONECT      C31    4 C1  H311 H312 H313
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C33  C6
CONECT      C33    4 C5  H331 H332 H333
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9  HC81
CONECT      C9     3 C8   C34  C10
CONECT      C34    4 C9  H341 H342 H343
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C35  C14
CONECT      C35    4 C13 H351 H352 H353
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C36  C19
CONECT      C36    4 C18 H361 H362 H363
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C37  C23
CONECT      C37    4 C22 H371 H372 H373
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C38  C27
CONECT      C38    4 C26 H381 H382 H383
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C25  C29  C40  C39
CONECT      C40    4 C30 H401 H402 H403
CONECT      C39    4 C30 H391 H392 H393
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    HEQ             96
HETSYN     HEQ 3-HYDROXYECHINENONE
HETNAM     HEQ 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,1
HETNAM   2 HEQ 2,16-TETRAMETHYL-OCTADECA-1,3,5,7,9,11,13,15, 17-NONAEN
HETNAM   3 HEQ YL]-2,4,4-TRIMETHYL-CYCLOHEX-2-ENONE
FORMUL      HEQ    C40 H54 O2

RESIDUE   HES     77
CONECT      ZN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 ZN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 ZN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      NC     3 ZN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 ZN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HES             77
HETNAM     HES ZINC SUBSTITUTED HEME C
FORMUL      HES    C34 H34 N4 O4 Zn1

RESIDUE   HET     64
CONECT      N9A    3 C8A  C4A  C1A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  CR1  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  CS1
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C1A    4 N9A  CT0 H1A1 H1A2
CONECT      CT0    4 C1A  CT1 HT01 HT02
CONECT      CT1    3 CT0  CT2  CT6
CONECT      CT2    3 CT1  CT3  HT2
CONECT      CT3    3 CT2  CT4  HT3
CONECT      CT4    3 CT3  CT5  HT4
CONECT      CT5    3 CT4  CT6  OH
CONECT      CT6    3 CT1  CT5  HT6
CONECT      OH     2 CT5  HOH
CONECT      CR1    3 N6A  CR2  CR6
CONECT      CR2    3 CR1  CR3  HR2
CONECT      CR3    3 CR2  CR4  HR3
CONECT      CR4    3 CR3  CR5  PA
CONECT      CR5    3 CR4  CR6  HR5
CONECT      CR6    3 CR1  CR5  HR6
CONECT      PA     4 CR4  OA1  CA2  CA3
CONECT      OA1    1 PA
CONECT      CA2    4 PA  HA21 HA22 HA23
CONECT      CA3    4 PA  HA31 HA32 HA33
CONECT      CS1    4 C2A  CS2  CS5  HS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    4 CS3  CS5 HS41 HS42
CONECT      CS5    4 CS1  CS4 HS51 HS52
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     HT01    1 CT0
CONECT     HT02    1 CT0
CONECT      HT2    1 CT2
CONECT      HT3    1 CT3
CONECT      HT4    1 CT4
CONECT      HT6    1 CT6
CONECT      HOH    1 OH
CONECT      HR2    1 CR2
CONECT      HR3    1 CR3
CONECT      HR5    1 CR5
CONECT      HR6    1 CR6
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT      HS1    1 CS1
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS41    1 CS4
CONECT     HS42    1 CS4
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
END   
HET    HET             64
HETNAM     HET 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AM
HETNAM   2 HET INO}-9H-PURIN-9-YL)ETHYL]PHENOL
FORMUL      HET    C26 H30 N5 O2 P1

RESIDUE   HEU     40
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C7   C4
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   H9
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 O9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    HEU             40
HETNAM     HEU 3-(2-HYDROXYETHYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      HEU    C11 H17 N2 O9 P1

RESIDUE   HEV     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    3 C2B  CM2  HMB
CONECT      CM1    3 CMC HM11 HM12
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    3 CM1  C2C  HMC
CONECT      CM2    3 CMB HM21 HM22
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HMB    1 CMB
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HEV             77
HETSYN     HEV 1,3-DEDIMETHYL-1,3-DIVINYL HEME
HETNAM     HEV 5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC
HETNAM   2 HEV  ACID FERROUS COMPLEX
FORMUL      HEV    C36 H32 Fe1 N4 O4

RESIDUE   HEX     20
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    HEX             20
HETNAM     HEX HEXANE
FORMUL      HEX    C6 H14

RESIDUE   HEY     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      N4A    3 C4A  CAI  H4A
CONECT      CAI    3 N4A  CBC  CBI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    2 CBC  H2B
CONECT      O3B    1 CBC
CONECT      CBI    3 CAI  CGI  HBI
CONECT      CGI    4 CBI  CEI HGI1 HGI2
CONECT      CEI    4 CGI  PG  HEI1 HEI2
CONECT      PG     4 CEI  OG1  OG2  OG3
CONECT      OG1    1 PG
CONECT      OG2    2 PG   HG2
CONECT      OG3    2 PG   HG3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      H4A    1 N4A
CONECT      H2B    1 O2B
CONECT      HBI    1 CBI
CONECT     HGI1    1 CGI
CONECT     HGI2    1 CGI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
xxCONECT      HG2    1 OG2
xxCONECT      HG3    1 OG3
END   
HET    HEY             47
HETNAM     HEY (2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY
HETNAM   2 HEY RIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
FORMUL      HEY    C13 H20 N2 O10 P2

RESIDUE   HEZ     22
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    HEZ             22
HETNAM     HEZ HEXANE-1,6-DIOL
FORMUL      HEZ    C6 H14 O2

RESIDUE   HF1     29
CONECT      P1     4 O3   O1   O2   C1
CONECT      O3     1 P1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      C2     3 C4   C1   H2
CONECT      C3     4 S1   C4   H31  H32
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 C9   C7   S1
CONECT      C7     3 C8   OH   C6
CONECT      OH     2 C7   HO7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  H5
CONECT      C10    3 C9   C5   F
CONECT      F      1 C10
CONECT      S1     2 C3   C8
CONECT      C4     4 C2   C3   H41  H42
CONECT      C1     3 P1   C2   H1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9     1 C9
CONECT      HO7    1 OH
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H1     1 C1
END   
HET    HF1             29
HETNAM     HF1 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      HF1    C10 H12 F1 O4 P1 S1

RESIDUE   HF2     22
CONECT      C      3 O    CA   O3
CONECT      O      1 C
CONECT      CA     4 C    OA   CB   HA
CONECT      OA     2 CA   HOA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      O3     2 C    H10
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H10    1 O3
END   
HET    HF2             22
HETNAM     HF2 (2R)-2-hydroxy-3-phenylpropanoic acid
FORMUL      HF2    C9 H10 O3

RESIDUE   HF3     26
CONECT      OB3    2 HFB HB31
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      O00    3 HFA  HFB  HFC
CONECT      OAB    2 HFA  HFB
CONECT      OAC    2 HFA  HFC
CONECT      OA2    2 HFA HA21
CONECT      OA1    2 HFA HA11
CONECT      OBC    2 HFB  HFC
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 HFA  P
CONECT      O2     2 HFB  P
CONECT      O3     2 HFC  P
CONECT      O4     1 P
CONECT     HB31    1 OB3
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HA21    1 OA2
CONECT     HA11    1 OA1
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
END   
HET    HF3             26
HETNAM     HF3 SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3
FORMUL      HF3    H7 Hf3 O15 P1

RESIDUE   HF5     38
CONECT      OBD    2 HFB  HFD
CONECT      O00    3 HFA  HFB  HFC
CONECT      OAB    2 HFA  HFB
CONECT      OAC    2 HFA  HFC
CONECT      OAD    2 HFA  HFD
CONECT      OAE    2 HFA  HFE
CONECT      OA1    2 HFA HA11
CONECT      OBC    2 HFB  HFC
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      OB3    2 HFB HB31
CONECT      OCD    2 HFC  HFD
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      ODE    2 HFD  HFE
CONECT      OD1    2 HFD HD11
CONECT      OD2    2 HFD HD21
CONECT      OE1    2 HFE HE11
CONECT      OE2    2 HFE HE21
CONECT      OE3    2 HFE HE31
CONECT      OE4    2 HFE HE41
CONECT     HA11    1 OA1
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HB31    1 OB3
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
CONECT     HD11    1 OD1
CONECT     HD21    1 OD2
CONECT     HE11    1 OE1
CONECT     HE21    1 OE2
CONECT     HE31    1 OE3
CONECT     HE41    1 OE4
END   
HET    HF5             38
HETNAM     HF5 HF OXO CLUSTER HF5
FORMUL      HF5    H12 Hf5 O21

RESIDUE   HFA     22
CONECT      OA     2 CA   HOA
CONECT      CA     4 OA   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HOA    1 OA
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    HFA             22
HETNAM     HFA ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ACID
FORMUL      HFA    C9 H10 O3

RESIDUE   HFB     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   F1   C2
CONECT      F1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    HFB             12
HETNAM     HFB hexafluorobenzene
FORMUL      HFB    C6 F6

RESIDUE   HFG     41
CONECT      O4'    1 C21
CONECT      C21    3 O4'  C3'  C1'
CONECT      C3'    4 C21  C2'  H1   H2
CONECT      C2'    4 C3'  N1'  C39  H3
CONECT      N1'    3 C2'  C6'  H4
CONECT      C6'    4 N1'  C5'  H6   H7
CONECT      C5'    4 C6'  C4'  H8   H9
CONECT      C4'    4 C5'  C39  H10  H11
CONECT      C39    4 C2'  C4'  O7'  H12
CONECT      O7'    2 C39  H13
CONECT      C1'    4 C21  N3   H14  H15
CONECT      N3     3 C1'  C4   C2
CONECT      C4     3 N3   O11  C10
CONECT      O11    1 C4
CONECT      C10    3 C4   C5   C9
CONECT      C5     3 C10  C6   H16
CONECT      C2     3 N3   N1   H17
CONECT      N1     2 C2   C9
CONECT      C9     3 C10  N1   C8
CONECT      C8     3 C9   C7   H18
CONECT      C7     3 C8   BR1  C6
CONECT      BR1    1 C7
CONECT      C6     3 C5   C7   CL1
CONECT      CL1    1 C6
CONECT      H1     1 C3'
CONECT      H2     1 C3'
CONECT      H3     1 C2'
CONECT      H4     1 N1'
CONECT      H6     1 C6'
CONECT      H7     1 C6'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 C4'
CONECT      H11    1 C4'
CONECT      H12    1 C39
CONECT      H13    1 O7'
CONECT      H14    1 C1'
CONECT      H15    1 C1'
CONECT      H16    1 C5
CONECT      H17    1 C2
CONECT      H18    1 C8
END   
HET    HFG             41
HETSYN     HFG Halofuginone
HETNAM     HFG 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]
HETNAM   2 HFG -2-oxopropyl}quinazolin-4(3H)-one
FORMUL      HFG    C16 H17 Br1 Cl1 N3 O3

RESIDUE   HFL     27
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O8
CONECT      O7     2 C1   H7
CONECT      O8     2 C6   H8
CONECT      O9     2 C2   C15
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  O13  O14  H12
CONECT      O13    2 C12  H13
CONECT      O14    2 C12  H14
CONECT      C15    4 O9  H151 H152 H153
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HFL             27
HETNAM     HFL 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
FORMUL      HFL    C10 H12 O5

RESIDUE   HFM     75
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  OAB  HAB
CONECT      OAB    2 CAB  HOB
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    4 C2C  C4C  CAC H3C3
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT      HOB    1 OAB
CONECT     H3C3    1 C3C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HFM             75
HETNAM     HFM 2-FORMYL-PROTOPORPHRYN IX
FORMUL      HFM    C33 H32 Fe1 N4 O5

RESIDUE   HFP     53
CONECT      P      4 O1P  O2P  O3P  C1
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3P    2 P    HO3
CONECT      C1     4 P    O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
xxCONECT      HO2    1 O2P
xxCONECT      HO3    1 O3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HFP             53
HETNAM     HFP ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID
FORMUL      HFP    C15 H33 O4 P1

RESIDUE   HFS     38
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   N1   C9
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C4   C8
CONECT      S1     4 C5   O2   O3   N2
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N2     3 S1   C10  C14
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N3  H121 H122
CONECT      N3     3 C12  C13  HN3
CONECT      C13    4 N3   C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    HFS             38
HETSYN     HFS HYDROXYFASUDIL
HETNAM     HFS 1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
FORMUL      HFS    C14 H17 N3 O3 S1

RESIDUE   HFT     31
CONECT      F1     1 C7
CONECT      C7     4 F1   F2   F3   C3
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   O2   O1
CONECT      O2     1 N1
CONECT      O1     1 N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   N9
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C13  O11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      O11    2 C11  H11
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 O11
END   
HET    HFT             31
HETSYN     HFT 2-HYDROXY-2-METHYL-N-(4-NITRO-3-(TRIFLUOROMETHYL)PHENYL
HETSYN   2 HFT )PROPANAMIDE; HYDROXYNIPHTHOLIDE
HETNAM     HFT HYDROXYFLUTAMIDE
FORMUL      HFT    C11 H11 F3 N2 O4

RESIDUE   HFV     49
CONECT      O20    1 C1
CONECT      C1     3 O20  O19  C2
CONECT      O19    2 C1   H19
CONECT      C2     4 C1   N14  C3   H2
CONECT      N14    3 C2  H141 H142
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   O15  N11
CONECT      O15    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C16  C13  H12
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C13    3 C12  O18  N29
CONECT      O18    1 C13
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  F24  F25  F26
CONECT      F24    1 C37
CONECT      F25    1 C37
CONECT      F26    1 C37
CONECT      C33    4 C32  F21  F23  F22
CONECT      F21    1 C33
CONECT      F23    1 C33
CONECT      F22    1 C33
CONECT      H19    1 O19
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT      H43    1 O43
CONECT      H32    1 C32
END   
HET    HFV             49
HETNAM     HFV DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',
HETNAM   2 HFV 3'-HEXAFLUOROVALINE
FORMUL      HFV    C14 H19 F6 N3 O6 S1

RESIDUE   HFZ     28
CONECT      N01    3 S02 HN01 HN0A
CONECT      S02    4 N01  O03  O04  C05
CONECT      O03    1 S02
CONECT      O04    1 S02
CONECT      C05    3 S02  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  S18
CONECT      C08    3 C07  C09  N15
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C05  C09  C11
CONECT      C11    4 C10  F12  F13  F14
CONECT      F12    1 C11
CONECT      F13    1 C11
CONECT      F14    1 C11
CONECT      N15    3 C08  C16 HN15
CONECT      C16    4 N15  N17  H16 H16A
CONECT      N17    3 C16  S18 HN17
CONECT      S18    4 C07  N17  O19  O20
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
END   
HET    HFZ             28
HETNAM     HFZ 6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazi
HETNAM   2 HFZ ne-7-sulfonamide 1,1-dioxide
FORMUL      HFZ    C8 H8 F3 N3 O4 S2

RESIDUE    HG      1
END   
HET    HG               1
HETNAM     HG  MERCURY (II) ION
FORMUL      HG     Hg1 2+

RESIDUE   HG1     61
CONECT      CAO    4 CAJ  CAU  H1   H2
CONECT      CAJ    4 CAO  CAI  H3   H4
CONECT      CAI    4 CAJ  CAK  H5   H6
CONECT      CAK    4 CAI  CAP  H7   H8
CONECT      CAP    4 CAK  CAU  H9   H10
CONECT      CAU    4 CAO  CAP  CAQ  H11
CONECT      CAQ    4 CAU  CAL  H12  H13
CONECT      CAL    4 CAQ  CAN  H14  H15
CONECT      CAN    4 CAL  CAT  H16  H17
CONECT      CAT    3 CAN  OAA  NAZ
CONECT      OAA    1 CAT
CONECT      NAZ    3 CAT  CAR  CAS
CONECT      CAR    4 NAZ  CAH  H18  H19
CONECT      CAH    4 CAR  OAB  H20  H21
CONECT      OAB    2 CAH  H22
CONECT      CAS    4 NAZ  CAW  H23  H24
CONECT      CAW    4 CAS  H25  CAY  OAE
CONECT      H25    1 CAW
CONECT      CAY    4 CAW  OAG  CAX  H27
CONECT      OAG    2 CAY  H28
CONECT      CAX    4 CAY  OAF  H29  C17
CONECT      OAF    2 CAX  H31
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAU
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAL
CONECT      H15    1 CAL
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAH
CONECT      H21    1 CAH
CONECT      H22    1 OAB
CONECT      H23    1 CAS
CONECT      H24    1 CAS
CONECT      OAE    2 CAW  H26
CONECT      H27    1 CAY
CONECT      H28    1 OAG
CONECT      H29    1 CAX
CONECT      C17    4 CAX  C18  H30  O7
CONECT      H31    1 OAF
CONECT      C18    4 C17  O6   H32  H33
CONECT      O6     2 C18  H34
CONECT      H30    1 C17
CONECT      O7     2 C17  H35
CONECT      H26    1 OAE
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 O6
CONECT      H35    1 O7
END   
HET    HG1             61
HETSYN     HG1 C-HEGA-10
HETNAM     HG1 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy
HETNAM   2 HG1 -D-glucitol
FORMUL      HG1    C18 H35 N1 O7

RESIDUE   HG2      3
CONECT      HG     2 BR1  BR2
CONECT      BR1    1 HG
CONECT      BR2    1 HG
END   
HET    HG2              3
HETNAM     HG2 DIBROMOMERCURY
FORMUL      HG2    Br2 Hg1

RESIDUE   HG7     39
CONECT      C      3 O    CA   N1A
CONECT      N      3 CA   H2   H
CONECT      O      1 C
CONECT      C1     3 C2   C6   CA
CONECT      C2     3 C1   C3   H2B
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     4 C    N    C1   HA
CONECT      N1A    3 C    C2A HN1A
CONECT      C2A    4 N1A  C3A  H2A H2AA
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C4A    4 C3A  N5A  H4A H4AA
CONECT      N5A    3 C4A  C6A  C7A
CONECT      C6A    4 N5A  H6A H6AA H6AB
CONECT      C7A    4 N5A  H7A H7AA H7AB
CONECT      H2     1 N
CONECT      H      1 N
CONECT      H2B    1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT     HN1A    1 N1A
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT     H7AB    1 C7A
END   
HET    HG7             39
HETNAM     HG7 (2S)-2-azanyl-N-[3-(dimethylamino)propyl]-2-(3-hydroxyp
HETNAM   2 HG7 henyl)ethanamide
FORMUL      HG7    C13 H21 N3 O2

RESIDUE   HG9     60
CONECT      C9     4 C12  C1   H91  H92
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 C21  C27 H241 H242
CONECT      C27    4 C24  C30 H271 H272
CONECT      C30    3 C27  N33  O34
CONECT      N33    3 C30  C35  C36
CONECT      O34    1 C30
CONECT      C35    4 N33  C60 H351 H352
CONECT      C36    4 N33  C37 H361 H362
CONECT      C37    4 C36  C40  O47  H37
CONECT      C40    4 C37  C41  O49  H40
CONECT      C41    4 C40  C42  O51  H41
CONECT      C42    4 C41  C43  O53  H42
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  H44
CONECT      O47    2 C37  H47
CONECT      O49    2 C40  H49
CONECT      O51    2 C41  H51
CONECT      O53    2 C42  H53
CONECT      C60    4 C35  O63 H601 H602
CONECT      O63    2 C60  H63
CONECT      C1     4 C9   H11  H12  H13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 O44
CONECT      H47    1 O47
CONECT      H49    1 O49
CONECT      H51    1 O51
CONECT      H53    1 O53
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H63    1 O63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    HG9             60
HETSYN     HG9 HG9A-9, NONANOYL-N-HYDROXYETHYLGLUCAMIDE
HETNAM     HG9 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL
FORMUL      HG9    C17 H35 N1 O7

RESIDUE   HGA     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   OZ2  HNE
CONECT      OZ2    2 NE2  HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE2
CONECT      HOZ    1 OZ2
CONECT      HXT    1 OXT
END   
HET    HGA             21
HETNAM     HGA GLUTAMINE HYDROXAMATE
FORMUL      HGA    C5 H10 N2 O4

RESIDUE   HGB     17
CONECT      C1     3 O1   O2   C2
CONECT      C3     3 C5   C2   HC3
CONECT      C5     3 C3   C7   HC5
CONECT      C7     3 C5   HG   C6
CONECT      HG     2 C7   O3
CONECT      C6     3 C7   C4   HC6
CONECT      C4     3 C6   C2   HC4
CONECT      O1     2 C1  HO11
CONECT      O2     1 C1
CONECT      O3     2 HG  HO31
CONECT      C2     3 C1   C3   C4
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC4    1 C4
CONECT     HO11    1 O1
CONECT     HO31    1 O3
END   
HET    HGB             17
HETNAM     HGB 4-(HYDROXYMERCURY)BENZOIC ACID
FORMUL      HGB    C7 H6 Hg1 O3

RESIDUE   HGC      5
CONECT      HG     1 C1
CONECT      C1     4 HG   H1   H2   H3
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    HGC              5
HETNAM     HGC METHYL MERCURY ION
FORMUL      HGC    C1 H3 Hg1 1+

RESIDUE   HGF     49
CONECT      N1     3 C3   C39  HN1
CONECT      C3     3 N1   C4   C37
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C5   N8   H6
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   C10  C12
CONECT      C10    3 C4   C9   H10
CONECT      C12    3 C9   C13  C19
CONECT      C13    3 C12  N15  H13
CONECT      N15    2 C13  C16
CONECT      C16    3 N15  C18  H16
CONECT      C18    3 C16  C19  O21
CONECT      C19    3 C12  C18  H19
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  C25  H22 H22A
CONECT      C25    4 C22  O28  H25 H25A
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  H29 H29A H29B
CONECT      C33    3 C5   C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C3   C35  C38
CONECT      C38    3 C37  C39  C48
CONECT      C39    3 N1   C38  C40
CONECT      C40    4 C39  C43  H40 H40A
CONECT      C43    4 C40  N46  H43 H43A
CONECT      N46    3 C43  C48 HN46
CONECT      C48    3 C38  N46  O49
CONECT      O49    1 C48
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN46    1 N46
CONECT      HN1    1 N1
END   
HET    HGF             49
HETNAM     HGF 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydr
HETNAM   2 HGF o-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one
FORMUL      HGF    C22 H20 N4 O3

RESIDUE   HGG     99
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C15
CONECT      C1'    3 O1'  C2'  S81
CONECT      O1'    1 C1'
CONECT      C15    4 N9   C16  O22  H15
CONECT      C16    4 C15  C17  O20  H16
CONECT      C17    4 C16  C18  O21  H17
CONECT      C18    4 C17  C19  O22  H18
CONECT      C19    4 C18  O23  H19 H19A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O20    2 C16 HO20
CONECT      O21    2 C17  P39
CONECT      O22    2 C15  C18
CONECT      O23    2 C19  P31
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      P31    4 O23  O32  O33  O34
CONECT      O32    2 P31  P35
CONECT      O33    1 P31
CONECT      O34    2 P31 HO34
CONECT      P35    4 O32  O36  O37  O38
CONECT      O36    1 P35
CONECT      O37    2 P35 HO37
CONECT      O38    2 P35  C46
CONECT      P39    4 O21  O40  O41  O42
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      O4'    1 C5'
CONECT      O40    2 P39 HO40
CONECT      O41    1 P39
CONECT      O42    2 P39 HO42
CONECT      C43    3 C44  O51  N68
CONECT      C44    4 C43  C45  O52  H44
CONECT      C45    4 C44  C46  C53  C57
CONECT      C46    4 O38  C45  H46 H46A
CONECT      C5'    3 C4'  O4'  O5'
CONECT      O5'    2 C5' HO5'
CONECT      O51    1 C43
CONECT      O52    2 C44 HO52
CONECT      C53    4 C45  H53 H53A H53B
CONECT      C57    4 C45  H57 H57A H57B
CONECT      C61    4 C62  C69  H61 H61A
CONECT      C62    4 C61  N68  H62 H62A
CONECT      N68    3 C43  C62 HN68
CONECT      C69    3 C61  N71  O72
CONECT      N71    3 C69  C74 HN71
CONECT      O72    1 C69
CONECT      C73    4 C74  S81  H73 H73A
CONECT      C74    4 N71  C73  H74 H74A
CONECT      S81    2 C1'  C73
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HO20    1 O20
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO34    1 O34
xxCONECT     HO37    1 O37
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
xxCONECT     HO40    1 O40
xxCONECT     HO42    1 O42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     HO5'    1 O5'
CONECT     HO52    1 O52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     H57B    1 C57
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     HN68    1 N68
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT     HN71    1 N71
END   
HET    HGG             99
HETSYN     HGG 3-Hydroxyl Glutaryl CoA
HETNAM     HGG (3R,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-y
HETNAM   2 HGG l)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,
HETNAM   3 HGG 9,21-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-tr
HETNAM   4 HGG ioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic a
HETNAM   5 HGG cid 3,5-dioxide
FORMUL      HGG    C26 H42 N7 O20 P3 S1

RESIDUE   HGI      3
CONECT      HG     2 I1   I2
CONECT      I1     1 HG
CONECT      I2     1 HG
END   
HET    HGI              3
HETSYN     HGI MERCURY DIIODIDE
HETNAM     HGI MERCURY (II) IODIDE
FORMUL      HGI    Hg1 I2

RESIDUE   HGL     30
CONECT      C2     3 N3   N2   N1
CONECT      O6     1 C6
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 O6   C5   N1
CONECT      C8     3 N9   N7   H8
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   N9   HG   HGA
CONECT      N9     3 C4   C8   CG
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     3 C2   C6   HN1
CONECT      N7     2 C5   C8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    HGL             30
HETNAM     HGL (2S)-2-amino-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl
HETNAM   2 HGL )butanoic acid
FORMUL      HGL    C9 H12 N6 O3

RESIDUE   HGM     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CH3  HN
CONECT      O      1 C
CONECT      C1     3 C2   C5   CA
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C6
CONECT      O4     2 C4   HO4
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      CA     4 C    N    C1   HA
CONECT      CH3    4 N    HH3 HH3A HH3B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      HXT    1 OXT
END   
HET    HGM             24
HETNAM     HGM (2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid
FORMUL      HGM    C9 H11 N1 O3

RESIDUE   HGP    125
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O3
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1   O4   O5
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C42 H401 H402
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C9  H441 H442
CONECT      O1     2 P    HO1
CONECT      O4     1 P
CONECT      O5     2 P    C4
CONECT      C4     4 O5   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 C44  H91  H92  H93
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
xxCONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    HGP            125
HETNAM     HGP (1-HEXADECANOYL-2-TETRADECANOYL-GLYCEROL-3-YL) PHOSPHON
HETNAM   2 HGP YL CHOLINE
FORMUL      HGP    C38 H77 N1 O8 P1 1+

RESIDUE   HGS     40
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1 HN1A
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      C4     3 O41  O42  CA4
CONECT      O11    1 C1
CONECT      O12    2 C1   H18
CONECT      O41    2 C4   H19
CONECT      O42    1 C4
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 N3   CA4  HA3 HA3A
CONECT      CA4    4 C4   CA3  HA4 HA4A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 CB2 HSG2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HA4    1 CA4
CONECT     HA4A    1 CA4
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HSG2    1 SG2
CONECT      H18    1 O12
CONECT      H19    1 O41
END   
HET    HGS             40
HETNAM     HGS D-gamma-glutamyl-L-cysteinyl-beta-alanine
FORMUL      HGS    C11 H19 N3 O6 S1

RESIDUE   HGT     39
CONECT      O2     2 C10  HO2
CONECT      C10    4 O2   C23  C2   H10
CONECT      C23    4 C10  O4   C25  H23
CONECT      O4     2 C23  HO4
CONECT      C25    4 C23  N2   C24  H25
CONECT      N2     3 C25 HN21 HN22
CONECT      C2     4 C10  C26  O1   H2
CONECT      C26    4 C2   O5  H261 H262
CONECT      O5     2 C26  HO5
CONECT      O1     2 C2   C24
CONECT      C24    4 C25  O1   N1   H24
CONECT      N1     3 C24  C22  HN1
CONECT      C22    4 N1   C21 H221 H222
CONECT      C21    4 C22  O3  H211 H212
CONECT      O3     2 C21  SNN
CONECT      SNN    4 O3   O36  O35  O34
CONECT      O36    2 SNN  H36
CONECT      O35    2 SNN  H35
CONECT      O34    2 SNN  H34
CONECT      HO2    1 O2
CONECT      H10    1 C10
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT      H25    1 C25
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO5    1 O5
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H36    1 O36
CONECT      H35    1 O35
CONECT      H34    1 O34
END   
HET    HGT             39
HETNAM     HGT (2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYME
HETNAM   2 HGT THYL)TETRAHYDRO-2H-PYRAN-2-YLAMINO)ETHOXY)STANNANETRIOL
FORMUL      HGT    C8 H20 N2 O8 Sn1

RESIDUE   HGU     10
CONECT      O      2 N    HO
CONECT      N      3 O    C    HN
CONECT      C      3 N    NH1  NH2
CONECT      NH1    2 C    HN1
CONECT      NH2    3 C   HN21 HN22
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    HGU             10
HETNAM     HGU N-HYDROXYGUANIDINE
FORMUL      HGU    C1 H5 N3 O1

RESIDUE   HGX    125
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O3
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      O3     2 C11  C3
CONECT      C3     4 O3   C2   H31  H32
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P1
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C42 H401 H402
CONECT      C42    4 C40  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      O1     2 P1   HO1
CONECT      P1     4 O3P  O1   O4   O5
CONECT      O4     1 P1
CONECT      O5     2 P1   C4
CONECT      C4     4 O5   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
xxCONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    HGX            125
HETNAM     HGX 1-HEPTADECANOYL-2-TRIDECANOYL-3-GLYCEROL-PHOSPHONYL CHO
HETNAM   2 HGX LINE
FORMUL      HGX    C38 H77 N1 O8 P1 1+

RESIDUE   HGZ     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   O15
CONECT      C6     3 C1   C5   O17
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C3   C9  HN10
CONECT      O11    1 C9
CONECT      C12    4 C7   H12 H12A H12B
CONECT      O13    2 C4   C14
CONECT      C14    4 O13  H14 H14A H14B
CONECT      O15    2 C5   C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT      O17    2 C6   C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    HGZ             33
HETNAM     HGZ 6,7,8-trimethoxy-4-methylquinolin-2(1H)-one
FORMUL      HGZ    C13 H15 N1 O4

RESIDUE   HH0    112
CONECT      CA1    4 CB1  C1   HA1 HA1A
CONECT      CB1    4 CA1  CZ2  CW1  HB1
CONECT      CZ2    4 CB1  HZ2 HZ2A HZ2B
CONECT      CW1    4 CB1  HW1 HW1A HW1B
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  HN1
CONECT      CA2    4 N1   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG1  CG2  HB2
CONECT      CG1    4 CB2  HG1 HG1A HG1B
CONECT      CG2    4 CB2  HG2 HG2A HG2B
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   N5
CONECT      O3     1 C3
CONECT      CB3    4 CA3  CO2  CP1  HB3
CONECT      CO2    4 CB3  HO2 HO2A HO2B
CONECT      CP1    4 CB3  HP1 HP1A HP1B
CONECT      C5     3 O5   CA5  N6
CONECT      N5     3 C3   CA4  HN5
CONECT      O5     1 C5
CONECT      P5     4 O11  O21  CA4  OA5
CONECT      CZ     3 CE2  CV1  HZ
CONECT      O11    1 P5
CONECT      O21    2 P5  HO21
CONECT      CA4    4 N5   P5   CB4  HA4
CONECT      CA5    4 C5   OA5  CB5  HA5
CONECT      OA5    2 P5   CA5
CONECT      CB4    4 CA4  CG4  HB4 HB4A
CONECT      CB5    4 CA5  CG5  HB5 HB5A
CONECT      CE2    3 CZ   CJ2  HE2
CONECT      CG4    4 CB4  CN1  CM2  HG4
CONECT      CG5    3 CB5  CJ2  CU1
CONECT      CJ2    3 CE2  CG5  HJ2
CONECT      CN1    4 CG4 HN1A HN1B HN1C
CONECT      CM2    4 CG4  HM2 HM2A HM2B
CONECT      CU1    3 CG5  CV1  HU1
CONECT      CV1    3 CZ   CU1  HV1
CONECT      N6     3 C5   CA6  HN6
CONECT      CA6    4 N6   C6   CB6  HA6
CONECT      C6     3 CA6  O6   N7
CONECT      O6     1 C6
CONECT      CB6    4 CA6  HB6 HB6A HB6B
CONECT      N7     3 C6   CA7  HN7
CONECT      CA7    4 N7   C7   CB7  HA7
CONECT      C7     3 CA7  O7   O77
CONECT      O7     1 C7
CONECT      CB7    4 CA7  HB7 HB7A HB7B
CONECT      O77    2 C7   C99
CONECT      C99    4 O77  H99 H99A H99B
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HB1    1 CB1
CONECT      HZ2    1 CZ2
CONECT     HZ2A    1 CZ2
CONECT     HZ2B    1 CZ2
CONECT      HW1    1 CW1
CONECT     HW1A    1 CW1
CONECT     HW1B    1 CW1
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HO2    1 CO2
CONECT     HO2A    1 CO2
CONECT     HO2B    1 CO2
CONECT      HP1    1 CP1
CONECT     HP1A    1 CP1
CONECT     HP1B    1 CP1
CONECT      HN5    1 N5
CONECT      HZ     1 CZ
xxCONECT     HO21    1 O21
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
CONECT      HE2    1 CE2
CONECT      HG4    1 CG4
CONECT      HJ2    1 CJ2
CONECT     HN1A    1 CN1
CONECT     HN1B    1 CN1
CONECT     HN1C    1 CN1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HU1    1 CU1
CONECT      HV1    1 CV1
CONECT      HN6    1 N6
CONECT      HA6    1 CA6
CONECT      HB6    1 CB6
CONECT     HB6A    1 CB6
CONECT     HB6B    1 CB6
CONECT      HN7    1 N7
CONECT      HA7    1 CA7
CONECT      HB7    1 CB7
CONECT     HB7A    1 CB7
CONECT     HB7B    1 CB7
CONECT      H99    1 C99
CONECT     H99A    1 C99
CONECT     H99B    1 C99
END   
HET    HH0            112
HETSYN     HH0 IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME
HETNAM     HH0 methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-m
HETNAM   2 HH0 ethylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}o
HETNAM   3 HH0 xy)-3-phenylpropanoyl]-L-alanyl-L-alaninate
FORMUL      HH0    C36 H60 N5 O10 P1

RESIDUE   HH1     87
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  HP4
CONECT      C05    4 NP4  C06  C36  H05
CONECT      C06    4 C05  O07  C08  H06
CONECT      O07    2 C06  H07
CONECT      C08    4 C06  C09 H081 H082
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H19
CONECT      C20    4 C19  C22 H201 H202
CONECT      C49    4 C22  C1  H491 H492
CONECT      C22    4 C20  C49  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H29
CONECT      C30    3 N29  C35  H30
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C44    4 O01  C45  C48  H44
CONECT      C45    4 C44  O46 H451 H452
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48 H471 H472
CONECT      C48    4 C44  C47 H481 H482
CONECT      C1     3 C49  N1   O2
CONECT      N1     3 C1  HN11 HN12
CONECT      O2     1 C1
CONECT      HP4    1 NP4
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 O07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    HH1             87
HETSYN     HH1 (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2
HETSYN   2 HH1 -AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-
HETSYN   3 HH1 3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUT
HETSYN   4 HH1 AN-2-YLCARBAMATE
HETNAM     HH1 (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-
HETNAM   2 HH1 AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3
HETNAM   3 HH1 -OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROP
HETNAM   4 HH1 YLCARBAMATE
FORMUL      HH1    C37 H41 N3 O6

RESIDUE   HH2     31
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   N4   H31
CONECT      N4     2 C3   C10
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  P1
CONECT      P1     4 O4   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H31    1 C3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    HH2             31
HETSYN     HH2 [PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
HETNAM     HH2 6-HYDROXYMETHYLPTERIN-DIPHOSPHATE
FORMUL      HH2    C7 H9 N5 O8 P2

RESIDUE   HH3     23
CONECT      O1     1 C7
CONECT      O2     2 C9   HO2
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 O1   C4   N1
CONECT      N1     3 C7   C9   HN1
CONECT      C9     4 O2   N1   C10  H9
CONECT      C10    3 C9   O3   O4
CONECT      O3     2 C10  HO3
CONECT      O4     1 C10
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      HO3    1 O3
END   
HET    HH3             23
HETSYN     HH3 alpha-hydroxyhippuric acid
HETNAM     HH3 (2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid
FORMUL      HH3    C9 H9 N1 O4

RESIDUE   HH6     27
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   N7   C8
CONECT      C4     3 C1   C9   H1
CONECT      C5     3 C2   C10  C11
CONECT      N6     2 C2   N7
CONECT      N7     3 C3   N6   H2
CONECT      C8     3 C3   C12  H3
CONECT      C9     3 C4   C12  H4
CONECT      C10    3 C5   C13  H5
CONECT      C11    3 C5   C14  H6
CONECT      C12    3 C8   C9   O15
CONECT      C13    3 C10  C16  H7
CONECT      C14    3 C11  C16  H8
CONECT      O15    2 C12  H9
CONECT      C16    3 C13  C14  O17
CONECT      O17    2 C16  H10
CONECT      H1     1 C4
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 O15
CONECT      H10    1 O17
CONECT      H2     1 N7
END   
HET    HH6             27
HETNAM     HH6 3-(4-hydroxyphenyl)-1H-indazol-6-ol
FORMUL      HH6    C13 H10 N2 O2

RESIDUE   HHA     20
CONECT      O1     2 C    HO1
CONECT      C      3 O1   O2   C1
CONECT      O2     1 C
CONECT      C1     3 C    C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     4 C4   O3'  C2   H3
CONECT      O3'    2 C3   H3'
CONECT      C2     4 C1   C3   N2   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3'    1 O3'
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    HHA             20
HETNAM     HHA (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID
FORMUL      HHA    C7 H9 N1 O3

RESIDUE   HHE     84
CONECT      C1     4 C2   C3   N12  H1
CONECT      C2     4 C1   C4   C9   H2
CONECT      C3     4 C1   C5   C7   H3
CONECT      C4     4 C2   C6   H4   H5
CONECT      C5     4 C3   C6   H6   H7
CONECT      C6     4 C4   C5   C10  O11
CONECT      C7     4 C3   C8   H8   H9
CONECT      C8     4 C7   C9   C10  H10
CONECT      C9     4 C2   C8   H11  H12
CONECT      C10    4 C6   C8   H13  H14
CONECT      O11    2 C6   H15
CONECT      N12    3 C1   C35  H16
CONECT      C13    4 C14  C33  O38  H17
CONECT      C14    4 C13  C15  N16  H18
CONECT      C15    4 C14  N17  H19  H20
CONECT      N16    3 C14  H21  H22
CONECT      N17    3 C15  C18  C22
CONECT      C18    4 N17  C19  H25  H26
CONECT      C19    3 C18  N20  O31
CONECT      N20    3 C19  C21  C25
CONECT      C21    4 N20  C22  H27  H28
CONECT      C22    4 N17  C21  C23  C24
CONECT      C23    4 C22  H29  H30  H31
CONECT      C24    4 C22  H32  H33  H34
CONECT      C25    3 N20  C26  C30
CONECT      C26    3 C25  C27  H35
CONECT      C27    3 C26  C28  H36
CONECT      C28    3 C27  C29  H37
CONECT      C29    3 C28  C30  H38
CONECT      C30    3 C25  C29  CL
CONECT      O31    1 C19
CONECT      CL     1 C30
CONECT      C33    4 C13  C34  H39  H40
CONECT      C34    4 C33  C35  C37  H41
CONECT      C35    3 N12  C34  O36
CONECT      O36    1 C35
CONECT      C37    4 C34  C39  H42  H43
CONECT      O38    2 C13  H44
CONECT      C39    4 C37  H45  H46  H47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 O11
CONECT      H16    1 N12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 N16
CONECT      H22    1 N16
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C24
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C33
CONECT      H40    1 C33
CONECT      H41    1 C34
CONECT      H42    1 C37
CONECT      H43    1 C37
CONECT      H44    1 O38
CONECT      H45    1 C39
CONECT      H46    1 C39
CONECT      H47    1 C39
END   
HET    HHE             84
HETNAM     HHE (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5
HETNAM   2 HHE -oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7
HETNAM   3 HHE S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
FORMUL      HHE    C30 H45 Cl1 N4 O4

RESIDUE   HHF     29
CONECT      CAG    3 CAE  CAN  H1
CONECT      CAE    3 CAG  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAH  H4
CONECT      CAH    3 CAF  CAN  H5
CONECT      CAN    3 CAG  CAH  CAP
CONECT      CAP    3 CAN  OAL  CAO
CONECT      OAL    2 CAP  CAR
CONECT      CAR    3 OAL  CAK  CAS
CONECT      CAK    3 CAR  CAM  H6
CONECT      CAM    3 CAK  OAB  CAI
CONECT      OAB    2 CAM  H7
CONECT      CAI    3 CAM  CAJ  H8
CONECT      CAJ    3 CAI  CAS  H9
CONECT      CAS    3 CAR  CAJ  CAQ
CONECT      CAQ    3 CAS  OAA  CAO
CONECT      OAA    1 CAQ
CONECT      CAO    3 CAP  CAQ  OAC
CONECT      OAC    2 CAO  H10
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAK
CONECT      H7     1 OAB
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 OAC
END   
HET    HHF             29
HETNAM     HHF 3,7-dihydroxy-2-phenyl-4H-chromen-4-one
FORMUL      HHF    C15 H10 O4

RESIDUE   HHG     36
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O4P  O1P  O3P
CONECT      O4P    1 P
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   O1   C5
CONECT      O1     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
xxCONECT      H2P    1 O2P
xxCONECT      H1P    1 O1P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    HHG             36
HETSYN     HHG 1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
HETNAM     HHG (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE
FORMUL      HHG    C9 H19 O7 P1

RESIDUE   HHH     20
CONECT      O12    2 C10 HO12
CONECT      C10    3 O12  O11  C7
CONECT      O11    1 C10
CONECT      C7     4 C10  O8   C1   H7
CONECT      O8     2 C7   HO8
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O1
CONECT      O1     2 C4   HO1
CONECT     HO12    1 O12
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
END   
HET    HHH             20
HETNAM     HHH (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid
FORMUL      HHH    C8 H8 O4

RESIDUE   HHI     18
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   HN
CONECT      O      1 C
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1 HND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT     HOXT    1 OXT
CONECT     HND1    1 ND1
END   
HET    HHI             18
HETNAM     HHI (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid
FORMUL      HHI    C6 H7 N3 O2

RESIDUE   HHK     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   CZ   HE2  HE3
CONECT      CZ     4 CE   CT   HZ2  HZ3
CONECT      CT     4 CZ   NH   HT2  HT1
CONECT      NH     3 CT   HH1  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HT2    1 CT
CONECT      HT1    1 CT
CONECT      HH1    1 NH
CONECT      HH2    1 NH
CONECT      HXT    1 OXT
END   
HET    HHK             30
HETNAM     HHK (2S)-2,8-DIAMINOOCTANOIC ACID
FORMUL      HHK    C8 H18 N2 O2

RESIDUE   HHO     33
CONECT      N      3 C    C1   HN
CONECT      C      4 N    O    H1   H2
CONECT      O      2 C    HO
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      HN     1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    HHO             33
HETNAM     HHO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
FORMUL      HHO    C9 H21 N1 O2

RESIDUE   HHP     23
CONECT      C7     4 N8   C6   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      N5     2 C10  C6
CONECT      C6     3 C7   N5   C6A
CONECT      C6A    4 C6   O6A H6A1 H6A2
CONECT      O6A    2 C6A  HO6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HO6    1 O6A
END   
HET    HHP             23
HETNAM     HHP 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN
FORMUL      HHP    C7 H9 N5 O2

RESIDUE   HHR     21
CONECT      C7     3 N8   C6   H71
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      N5     2 C10  C6
CONECT      C6     3 C7   N5   C6A
CONECT      C6A    4 C6   O6A H6A1 H6A2
CONECT      O6A    2 C6A  HO6
CONECT      H71    1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      HO6    1 O6A
END   
HET    HHR             21
HETNAM     HHR 6-HYDROXYMETHYLPTERIN
FORMUL      HHR    C7 H7 N5 O2

RESIDUE   HHS     20
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C10
CONECT      O4     1 C4
CONECT      N5     2 C6A  C10
CONECT      C6A    3 N5   C6   C7
CONECT      O6A    2 C6  HO6A
CONECT      O6B    1 C6
CONECT      C6     3 C6A  O6A  O6B
CONECT      C7     3 C6A  N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N1   N8   C10
CONECT      C10    3 C4   N5   C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT     HO6A    1 O6A
CONECT      H7     1 C7
END   
HET    HHS             20
HETSYN     HHS 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
HETNAM     HHS 6-CARBOXYPTERIN
FORMUL      HHS    C7 H5 N5 O3

RESIDUE   HHV     27
CONECT      C01    3 C02  C05  C14
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04 HN03
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    3 C02  C07 HN06
CONECT      C07    4 N06  C08  H07 H07A
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  N10  H09
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  H13
CONECT      C14    3 C01  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14 HN16 HN1A
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HN03    1 N03
END   
HET    HHV             27
HETNAM     HHV 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide
FORMUL      HHV    C10 H11 N5 O1

RESIDUE   HI0    103
CONECT      C1     4 N1   C4   H1   H1A
CONECT      N1     3 C1   C2   C5
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N5   C26
CONECT      CL1    1 C15
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 C3   C4   C18
CONECT      O2     1 S1
CONECT      S2     2 C37  C38
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     2 C23  C24
CONECT      O3     1 N6
CONECT      C4     4 C1   N2   H4   H4A
CONECT      N4     2 C24  C25
CONECT      O4     1 N6
CONECT      C5     4 N1   C6   H5   H5A
CONECT      N5     3 S1   C25  HN5
CONECT      C6     3 C5   C7   C11
CONECT      N6     3 O3   O4   C28
CONECT      C7     3 C6   C8   H7
CONECT      N7     3 C29  C32  HN7
CONECT      C8     3 C7   C9   H8
CONECT      N8     3 C34  C35  C36
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 CL1  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 N2   C19  C20
CONECT      C19    3 C18  C23  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    3 N3   C19  C22
CONECT      C24    3 N3   N4   H24
CONECT      C25    3 N4   N5   C22
CONECT      C26    3 S1   C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 N6   C27  C29
CONECT      C29    3 N7   C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    4 N7   C33  C37  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 N8   C33  H34 H34A
CONECT      C35    4 N8   H35 H35A H35B
CONECT      C36    4 N8   H36 H36A H36B
CONECT      C37    4 S2   C32  H37 H37A
CONECT      C38    3 S2   C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
END   
HET    HI0            103
HETNAM     HI0 (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1
HETNAM   2 HI0 -yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio
HETNAM   3 HI0 )butan-2-ylamino)-3-nitrobenzenesulfonamide
FORMUL      HI0    C43 H45 Cl1 N8 O4 S2

RESIDUE   HI1     92
CONECT      C23    3 C24  C28  C22
CONECT      C40    4 C14  C4  H401 H402
CONECT      C14    4 C40  C1  H141 H142
CONECT      C24    3 C23  C25  H24
CONECT      C1     4 C14  C22  O6   C10
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C33    3 C34  C38  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  BR
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      C32    4 C33  N24 H321 H322
CONECT      C7     4 O8  H7C1 H7C2 H7C3
CONECT      C4     4 C40  N24 H4C1 H4C2
CONECT      O3     1 C30
CONECT      N1     3 C30  C41  H1
CONECT      C22    4 C23  C1  H221 H222
CONECT      O6     2 C1   H6
CONECT      O8     2 C7   C30
CONECT      C10    3 C1   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C51  H12
CONECT      C51    4 N12  C52  C59  H51
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C59    4 C51  O60  C58  H59
CONECT      O60    2 C59  H60
CONECT      C30    3 O3   N1   O8
CONECT      C56    3 C57  C55  H56
CONECT      C58    4 C57  C59 H581 H582
CONECT      C41    4 N1   C42  C45  H41
CONECT      C42    4 C41  C43  C44  C86
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O46  N47
CONECT      N24    3 C32  C4   N47
CONECT      O46    1 C45
CONECT      N47    3 C45  N24  H47
CONECT      BR     1 C36
CONECT      C86    4 C42 H861 H862 H863
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 O6
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H12    1 N12
CONECT      H51    1 C51
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H47    1 N47
CONECT      H59    1 C59
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H60    1 O60
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 N1
END   
HET    HI1             92
HETNAM     HI1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)
HETNAM   2 HI1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL
HETNAM   3 HI1 ]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROP
HETNAM   4 HI1 YL]CARBAMATE 
FORMUL      HI1    C36 H45 Br1 N4 O6

RESIDUE   HI3     56
CONECT      C1     3 C2   C11  H1
CONECT      F1     1 C11
CONECT      N1     3 C10  C14  C25
CONECT      O1     1 C19
CONECT      S1     4 N3   O3   O4   C23
CONECT      C2     3 C1   C12  H2
CONECT      F2     1 C12
CONECT      N2     3 C17  C19  H20
CONECT      O2     1 C20
CONECT      C3     3 C6   C8   H3
CONECT      F3     1 C13
CONECT      N3     3 S1   C20  HN3
CONECT      O3     1 S1
CONECT      C4     3 C9   C11  H4
CONECT      O4     1 S1
CONECT      C5     3 C10  C13  H5
CONECT      C6     3 C3   C7   C10
CONECT      C7     3 C6   C14  C18
CONECT      C8     3 C3   C13  C24
CONECT      C9     3 C4   C12  C25
CONECT      C10    3 N1   C5   C6
CONECT      C11    3 C1   F1   C4
CONECT      C12    3 C2   F2   C9
CONECT      C13    3 F3   C5   C8
CONECT      C14    3 N1   C7   C20
CONECT      C15    3 C16  C17  H15
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 N2   C15  H17
CONECT      C18    3 C7   C16  C19
CONECT      C19    3 O1   N2   C18
CONECT      C20    3 O2   N3   C14
CONECT      C21    4 C22  C23  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 S1   C21  C22  H23
CONECT      C24    4 C8   H24 H24A H24B
CONECT      C25    4 N1   C9   H25 H25A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H20    1 N2
END   
HET    HI3             56
HETNAM     HI3 N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro
HETNAM   2 HI3 -5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2
HETNAM   3 HI3 -carboxamide
FORMUL      HI3    C25 H20 F3 N3 O4 S1

RESIDUE   HI4     50
CONECT      C1     3 C2   C6   C17
CONECT      N1     3 C11  C12  C17
CONECT      O1     2 C16  HO1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C18  C19  HN2
CONECT      O2     1 C18
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O4   O5
CONECT      O3     1 C16
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 N3
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 N3
CONECT      C6     3 C1   C5   F1
CONECT      C7     3 C13  C18  C21
CONECT      C8     3 C9   C10  H8
CONECT      C9     3 C8   C14  C22
CONECT      C10    3 C8   C11  C13
CONECT      C11    3 N1   C10  C15
CONECT      C12    3 N1   C13  C16
CONECT      C13    3 C7   C10  C12
CONECT      C14    3 C9   C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 O1   O3   C12
CONECT      C17    4 C1   N1   H17 H17A
CONECT      C18    3 N2   O2   C7
CONECT      C19    3 N2   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C7   C20  H21
CONECT      C22    4 C9   C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      F1     1 C6
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    HI4             50
HETNAM     HI4 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydro
HETNAM   2 HI4 pyridin-3-yl)-1H-indole-2-carboxylic acid
FORMUL      HI4    C23 H18 F1 N3 O5

RESIDUE   HI5     44
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    C1
CONECT      O4P    2 P    H4P
CONECT      O5P    2 P    H5P
CONECT      C1     4 O3P  C2  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3  H3C1 H3C2
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O2     2 C2   C31
CONECT      C31    3 O2   C32  O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      O31    1 C31
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
xxCONECT      H4P    1 O4P
xxCONECT      H5P    1 O5P
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    HI5             44
HETNAM     HI5 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL
HETNAM   2 HI5 }ETHYL BUTYRATE
FORMUL      HI5    C11 H23 O9 P1

RESIDUE   HI6     37
CONECT      O3     1 C14
CONECT      C14    3 O3   N4   C11
CONECT      N4     3 C14 HN41 HN42
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      N3     3 C9   C13  C8
CONECT      C13    3 N3   C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C8     4 N3   O2   H81  H82
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2   H71  H72
CONECT      N2     3 C7   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   H6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    HI6             37
HETSYN     HI6 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-
HETSYN   2 HI6 PYRIDINIUM DIMETHYLETHER
HETNAM     HI6 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRI
HETNAM   2 HI6 DINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
FORMUL      HI6    C14 H16 N4 O3 2+

RESIDUE   HIA     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      NXT    3 C   HXT1 HXT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    HIA             21
HETSYN     HIA L-HISTIDINAMIDE
HETNAM     HIA L-HISTIDINE AMIDE
FORMUL      HIA    C6 H10 N4 O1

RESIDUE   HIB     27
CONECT      C1     3 C2   C6   I1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 C5   O7   O8
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 O3   H91  H92  H93
CONECT      CX     4 O4   HX1  HX2  HX3
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   CX
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      I1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HX3    1 CX
CONECT      HO2    1 O2
CONECT      HO8    1 O8
END   
HET    HIB             27
HETNAM     HIB 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
FORMUL      HIB    C10 H11 I1 O5

RESIDUE   HIC     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  CZ
CONECT      CZ     4 NE2  HZ1  HZ2  HZ3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HXT    1 OXT
END   
HET    HIC             23
HETNAM     HIC 4-METHYL-HISTIDINE
FORMUL      HIC    C7 H11 N3 O2

RESIDUE   HID     23
CONECT      OAA    1 CAJ
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 CAE  CAK  HAD
CONECT      CAE    3 CAD  CAM  HAE
CONECT      CAF    3 NAI  CAL  HAF
CONECT      CAG    3 CAK  CAN  HAG
CONECT      CAH    4 CAJ  CAL  HAH HAHA
CONECT      NAI    3 CAF  CAM HNAI
CONECT      CAJ    3 OAA  OAB  CAH
CONECT      CAK    3 OAC  CAD  CAG
CONECT      CAL    3 CAF  CAH  CAN
CONECT      CAM    3 CAE  NAI  CAN
CONECT      CAN    3 CAG  CAL  CAM
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAI    1 NAI
END   
HET    HID             23
HETSYN     HID 5-hydroxy-indole acetate
HETNAM     HID (5-hydroxy-1H-indol-3-yl)acetic acid
FORMUL      HID    C10 H9 N1 O3

RESIDUE   HIE     60
CONECT      C8     4 N2   C13  C9   H8
CONECT      C5     3 C6   N2   C4
CONECT      C6     3 C5   C1   C7
CONECT      N1     3 C7   HN1 HN1A
CONECT      C2     3 C3   C1   H2
CONECT      O2     1 C7
CONECT      N2     3 C8   C5   HN2
CONECT      N3     3 C3   N4   C16
CONECT      C3     3 C2   N3   C4
CONECT      C4     3 C5   C3   H4
CONECT      N4     2 N3   C14
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C11    4 C10  C12  O3   H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    3 N4   C15  C23
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 N3   C15  C17
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C1     3 C6   C2   H1
CONECT      F1     1 C23
CONECT      O1     1 C20
CONECT      F2     1 C23
CONECT      F3     1 C23
CONECT      O3     2 C11  HO3
CONECT      C7     3 C6   N1   O2
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C19  C21  C17  C22
CONECT      C20    3 C15  C19  O1
CONECT      C22    4 C18  H22 H22A H22B
CONECT      C23    4 C14  F1   F2   F3
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    HIE             60
HETNAM     HIE 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetra
HETNAM   2 HIE hydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amin
HETNAM   3 HIE o]benzamide
FORMUL      HIE    C23 H27 F3 N4 O3

RESIDUE   HIF     80
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      C2C    4 C1C  CAC  CIF  C3C
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      CIF    4 C2C HIF1 HIF2 HIF3
CONECT      C3C    3 C4C  C2C  OMC
CONECT      OMC    1 C3C
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HIF1    1 CIF
CONECT     HIF2    1 CIF
CONECT     HIF3    1 CIF
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HIF             80
HETSYN     HIF FE-MESOPONE; (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-
HETSYN   2 HIF PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
HETNAM     HIF FE(III)-(4-MESOPORPHYRINONE)
FORMUL      HIF    C34 H36 Fe1 N4 O5

RESIDUE   HIG     58
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     3 N1   C7   N8
CONECT      C4     3 N1   N9   C10
CONECT      C5     3 C2   C11  C12
CONECT      C6     4 C2   C13  H6   H6A
CONECT      C7     3 C3   N9   C14
CONECT      N8     2 C3   C15
CONECT      N9     2 C4   C7
CONECT      C10    4 C4   C16  H10 H10A
CONECT      C11    3 C5   C13  C17
CONECT      C12    3 C5   C18  H12
CONECT      C13    4 C6   C11  H13 H13A
CONECT      C14    3 C7   C19  C20
CONECT      C15    3 N8   C19  C21
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C17    3 C11  C22  H17
CONECT      C18    3 C12  C22  H18
CONECT      C19    3 C14  C15  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      C21    4 C15  H21 H21A H21B
CONECT      C22    3 C17  C18  C23
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  C26  C27
CONECT      C25    3 C23  C28  H25
CONECT      C26    3 C24  N29  N30
CONECT      C27    3 C24  C31  H27
CONECT      C28    3 C25  C31  H28
CONECT      N29    3 C26  N32 HN29
CONECT      N30    2 C26  N33
CONECT      C31    3 C27  C28  H31
CONECT      N32    2 N29  N33
CONECT      N33    2 N30  N32
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     HN29    1 N29
END   
HET    HIG             58
HETNAM     HIG 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phe
HETNAM   2 HIG nyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridi
HETNAM   3 HIG ne
FORMUL      HIG    C26 H25 N7

RESIDUE   HII     21
CONECT      C      3 O    CA   H
CONECT      O      1 C
CONECT      CA     4 C    CN   CB   HA
CONECT      CN     4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   SE2  HD2
CONECT      SE2    2 CD2  CE1
CONECT      CE1    3 SE2  ND1  NZ
CONECT      ND1    2 CG   CE1
CONECT      NZ     3 CE1 HNZ1 HNZ2
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    HII             21
HETNAM     HII 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
FORMUL      HII    C7 H10 N2 O1 S1

RESIDUE   HIN     43
CONECT      C1     4 C2   CL   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   N5   C12  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   O6
CONECT      C7     4 C6   N8   C11  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C7  H111 H112 H113
CONECT      C12    4 C4   C1' H121 H122
CONECT      C1'    3 C12  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O3     1 C3
CONECT      O6     1 C6
CONECT      O9     1 C9
CONECT      CL     1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    HIN             43
HETNAM     HIN (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLK
HETNAM   2 HIN ETONE
FORMUL      HIN    C16 H21 Cl1 N2 O3

RESIDUE   HIO     19
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   O3   C4
CONECT      O3     2 N3   HO3
CONECT      C4     4 N3   C41  C42  H4
CONECT      C41    4 C4  H411 H412 H413
CONECT      C42    4 C4  H421 H422 H423
CONECT      H12    1 O12
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    HIO             19
HETNAM     HIO N-HYDROXY-N-ISOPROPYLOXAMIC ACID
FORMUL      HIO    C5 H9 N1 O4

RESIDUE   HIP     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      NE2    3 CD2  CE1  HE2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    3 CG   CE1  P
CONECT      P      4 ND1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 NE2
CONECT      HE1    1 CE1
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HXT    1 OXT
END   
HET    HIP             26
HETNAM     HIP ND1-PHOSPHONOHISTIDINE
FORMUL      HIP    C6 H11 N3 O5 P1 1+

RESIDUE   HIQ     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   H3
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 NE2  O2   C1   C3
CONECT      C3     4 O3   C2  H3C1 H3C2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    HIQ             32
HETNAM     HIQ 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
FORMUL      HIQ    C9 H15 N3 O5

RESIDUE   HIS     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HXT    1 OXT
END   
HET    HIS             21
HETNAM     HIS HISTIDINE
FORMUL      HIS    C6 H10 N3 O2 1+

RESIDUE   HIT     26
CONECT      CA1    4 C3   C13  O25  HA1
CONECT      C3     4 CA1  C5   C9   H3
CONECT      C5     4 C3   H51  H52  H53
CONECT      C9     4 C3   H91  H92  H93
CONECT      C13    3 CA1  O14  CA2
CONECT      O14    1 C13
CONECT      CA2    4 C13  C17  C21  HA2
CONECT      C17    4 CA2 H171 H172 H173
CONECT      C21    3 CA2  O22  O1
CONECT      O22    2 C21  H22
CONECT      O1     1 C21
CONECT      O25    2 CA1  HO2
CONECT      HA1    1 CA1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HA2    1 CA2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 O22
CONECT      HO2    1 O25
END   
HET    HIT             26
HETNAM     HIT 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID
FORMUL      HIT    C8 H14 O4

RESIDUE   HIU     15
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   O3   H41  H42
CONECT      O3     2 C4   HO3
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
END   
HET    HIU             15
HETSYN     HIU 3-HYDROXYISOBUTYRATE
HETNAM     HIU (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID
FORMUL      HIU    C4 H8 O3

RESIDUE   HIZ     46
CONECT      NAA    3 CBB HNAA HNAB
CONECT      OAB    1 CAU
CONECT      FAC    1 CAW
CONECT     CLAD    1 CAY
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAK  CAW  HAJ
CONECT      CAK    3 CAJ  CAX  HAK
CONECT      CAL    3 SAT  CAZ  HAL
CONECT      CAM    3 CAX  CAY  HAM
CONECT      CAN    4 OAS  CAV  HAN HANA
CONECT      CAO    4 OAS  CBB  HAO HAOA
CONECT      NAP    2 CAZ  CBA
CONECT      NAQ    3 CAU  CAX HNAQ
CONECT      NAR    3 CAU  CBA HNAR
CONECT      OAS    2 CAN  CAO
CONECT      SAT    2 CAL  CBA
CONECT      CAU    3 OAB  NAQ  NAR
CONECT      CAV    3 CAH  CAI  CAN
CONECT      CAW    3 FAC  CAJ  CAY
CONECT      CAX    3 CAK  CAM  NAQ
CONECT      CAY    3CLAD  CAM  CAW
CONECT      CAZ    3 CAL  NAP  CBB
CONECT      CBA    3 NAP  NAR  SAT
CONECT      CBB    4 NAA  CAO  CAZ  HBB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
CONECT     HNAR    1 NAR
CONECT      HBB    1 CBB
END   
HET    HIZ             46
HETNAM     HIZ 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl
HETNAM   2 HIZ }-3-(3-chloro-4-fluorophenyl)urea
FORMUL      HIZ    C19 H18 Cl1 F1 N4 O2 S1

RESIDUE   HJ2     49
CONECT      C7     4 H7   C6   N2   C8
CONECT      H7     1 C7
CONECT      C6     4 C7   S1   N5   H6
CONECT      S1     2 C6   C2
CONECT      C2     4 S1   C3   H2   H4
CONECT      N5     3 C6   C4   HN5
CONECT      C4     3 N5   C13  C3
CONECT      C13    3 C4   O14  O15
CONECT      O14    2 C13  H21
CONECT      O15    1 C13
CONECT      C3     3 C2   C4   C81
CONECT      N2     3 C7   H5   C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      C81    4 C3   H15  H16  H17
CONECT      H4     1 C2
CONECT      H5     1 N2
CONECT      C9     3 N2   C10  O5
CONECT      C10    4 C9   C11  H61  H71
CONECT      O5     1 C9
CONECT      C11    4 C10  C12  H8   H9
CONECT      H61    1 C10
CONECT      H71    1 C10
CONECT      C12    4 C11 C131  H10  H11
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT     C131    4 C12  C14  H12  H13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      C14    4C131  C15  N3   H14
CONECT      H12    1C131
CONECT      H13    1C131
CONECT      C15    3 C14  O6   O7
CONECT      N3     3 C14  H18  H19
CONECT      H14    1 C14
CONECT      O6     2 C15  H20
CONECT      O7     1 C15
CONECT      H15    1 C81
CONECT      H16    1 C81
CONECT      H17    1 C81
CONECT      H18    1 N3
CONECT      H19    1 N3
CONECT      H20    1 O6
CONECT      H21    1 O14
CONECT      C8     3 C7   O4   O9
CONECT      O4     2 C8   H22
CONECT      O9     1 C8
CONECT      H22    1 O4
END   
HET    HJ2             49
HETNAM     HJ2 (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(car
HETNAM   2 HJ2 boxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-car
HETNAM   3 HJ2 boxylic acid
FORMUL      HJ2    C15 H23 N3 O7 S1

RESIDUE   HJ3     50
CONECT      O11    1 C10
CONECT      C10    3 O11  CA1  N9
CONECT      CA1    4 C10  CB1  HA1 HA1A
CONECT      CB1    4 CA1 C121  HB1 HB1A
CONECT      N9     3 C10  C6   HN9
CONECT      C6     4 N9   C7   C5   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C5     4 C6   S1   N4   H5
CONECT      S1     2 C5   C2
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C12  C2   H3
CONECT      C12    3 C3   O14  O13
CONECT      O14    2 C12 HO14
CONECT      O13    1 C12
CONECT      C2     4 S1   C3   C16  C15
CONECT      C16    4 C2   H16 H16A H16B
CONECT      C15    4 C2   H15 H15A H15B
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT     C121    4 CB1  C13  H18  H19
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HN9    1 N9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT     HO14    1 O14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      C13    4C121  H20  H21  C14
CONECT      H18    1C121
CONECT      H19    1C121
CONECT      H20    1 C13
CONECT      H21    1 C13
CONECT      C14    4 C13  N3   H22 C151
CONECT      O5     2C151  H23
CONECT      N3     3 C14  H24  H25
CONECT      H22    1 C14
CONECT     C151    3 C14  O5   O6
CONECT      O6     1C151
CONECT      H23    1 O5
CONECT      H24    1 N3
CONECT      H25    1 N3
END   
HET    HJ3             50
HETNAM     HJ3 (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amin
HETNAM   2 HJ3 o}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxyl
HETNAM   3 HJ3 ic acid
FORMUL      HJ3    C15 H25 N3 O6 S1

RESIDUE   HJZ     51
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 S1   C4   C7
CONECT      C6     3 C2   C16  C20
CONECT      C7     3 C5   O9   O10
CONECT      C8     3 C4   C11  C15
CONECT      O9     1 C7
CONECT      O10    2 C7  HO10
CONECT      C11    3 C8   C14  C21
CONECT      C12    3 C13  C14  H12
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C11  C12  H14
CONECT      C15    3 C8   C13  H15
CONECT      C16    3 C6   C19  H16
CONECT      C17    3 C18  C19  H17
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C16  C17  H19
CONECT      C20    3 C6   C18  H20
CONECT      C21    4 C11  C22  C26  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  C27  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C21  C25  H26 H26A
CONECT      C27    4 C24  H27 H27A H27B
CONECT      H3     1 C3
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    HJZ             51
HETNAM     HJZ 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophen
HETNAM   2 HJZ e-2-carboxylic acid
FORMUL      HJZ    C24 H24 O2 S1

RESIDUE   HK0     62
CONECT      O6     1 C22
CONECT      C22    3 O6   C10  N4
CONECT      C10    3 C22  C11  C9
CONECT      C11    3 C10  C12  H21
CONECT      C12    3 C11  C13  H22
CONECT      C13    3 C12  C15  C14
CONECT      C15    3 C13  C21  C16
CONECT      C21    3 C15  C20  H32
CONECT      C20    3 C21  C19  H31
CONECT      C19    3 C20  N3   C17
CONECT      N3     3 C19  O5   O4
CONECT      O5     1 N3
CONECT      O4     1 N3
CONECT      C17    3 C19  O3   C16
CONECT      O3     2 C17  C18
CONECT      C18    4 O3   H29  H30  H28
CONECT      C16    3 C15  C17  H27
CONECT      C14    3 C13  C9   H26
CONECT      C9     3 C10  C14  N2
CONECT      N2     3 C9   C8   H3
CONECT      N4     3 C22  C23  H33
CONECT      C23    3 N4   C8   C24
CONECT      C8     3 N2   C23  C7
CONECT      C24    3 C23  C25  H36
CONECT      C25    3 C24  C26  H37
CONECT      C26    3 C25  C7   H40
CONECT      C7     3 C8   C26  O2
CONECT      O2     2 C7   C6
CONECT      C6     4 O2   C5   H15  H14
CONECT      C5     4 C6   N1   H12  H13
CONECT      N1     3 C5   C2   C3
CONECT      C2     4 N1   C1   H6   H7
CONECT      C1     4 C2   O1   H4   H5
CONECT      C3     4 N1   C4   H9   H8
CONECT      C4     4 C3   O1   H10  H11
CONECT      O1     2 C1   C4
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H32    1 C21
CONECT      H31    1 C20
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H28    1 C18
CONECT      H27    1 C16
CONECT      H26    1 C14
CONECT      H3     1 N2
CONECT      H33    1 N4
CONECT      H36    1 C24
CONECT      H37    1 C25
CONECT      H40    1 C26
CONECT      H15    1 C6
CONECT      H14    1 C6
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H9     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C4
CONECT      H11    1 C4
END   
HET    HK0             62
HETNAM     HK0 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy
HETNAM   2 HK0 ]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
FORMUL      HK0    C26 H26 N4 O6

RESIDUE   HK1     39
CONECT      O1     2 C1   H2
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H3
CONECT      C7     3 C4   C9   N1
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C11  H8   H7
CONECT      C11    3 C10  C18  C12
CONECT      C18    3 C11  C8   C17
CONECT      C8     3 C9   C18  N2
CONECT      N2     2 C8   N1
CONECT      N1     3 C7   N2   H1
CONECT      C17    3 C18  C15  H10
CONECT      C15    3 C17  O3   C13
CONECT      O3     2 C15  C16
CONECT      C16    4 O3  H161 H162 H163
CONECT      C13    3 C15  C12  O2
CONECT      C12    3 C11  C13  H9
CONECT      O2     2 C13  C14
CONECT      C14    4 O2  H143 H141 H142
CONECT      H2     1 O1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H8     1 C10
CONECT      H7     1 C10
CONECT      H1     1 N1
CONECT      H10    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C12
CONECT     H143    1 C14
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    HK1             39
HETNAM     HK1 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)p
HETNAM   2 HK1 henol
FORMUL      HK1    C18 H16 N2 O3

RESIDUE   HK3     47
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H8
CONECT      C8     3 C7   C9   H9
CONECT      C13    3 C10  C15  N1
CONECT      C15    3 C13  C16  C14
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C24  C18
CONECT      C24    3 C17  C14  C23
CONECT      C14    3 C15  C24  N2
CONECT      N2     2 C14  N1
CONECT      N1     2 C13  N2
CONECT      C23    3 C24  C21  H11
CONECT      C21    3 C23  O3   C19
CONECT      O3     2 C21  C22
CONECT      C22    4 O3  H222 H223 H221
CONECT      C19    3 C21  C18  O2
CONECT      C18    3 C17  C19  H12
CONECT      O2     2 C19  C20
CONECT      C20    4 O2  H203 H201 H202
CONECT      H1     1 O1
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C3
CONECT      H5     1 C2
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C8
CONECT      H10    1 C16
CONECT      H11    1 C23
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H221    1 C22
CONECT      H12    1 C18
CONECT     H203    1 C20
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    HK3             47
HETNAM     HK3 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-o
HETNAM   2 HK3 l
FORMUL      HK3    C24 H18 N2 O3

RESIDUE   HK4     45
CONECT      O1     2 C1   H2
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   O2   C5
CONECT      O2     2 C6   C7
CONECT      C7     4 O2   H73  H72  H71
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C1   C3   H3
CONECT      C8     2 C4   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C12  N1
CONECT      C12    3 C10  C13  C11
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    3 C13  C21  C15
CONECT      C21    3 C14  C11  C20
CONECT      C11    3 C12  C21  N2
CONECT      N2     2 C11  N1
CONECT      N1     3 C10  N2   H1
CONECT      C20    3 C21  C18  H9
CONECT      C18    3 C20  O4   C16
CONECT      O4     2 C18  C19
CONECT      C19    4 O4  H191 H192 H193
CONECT      C16    3 C18  C15  O3
CONECT      C15    3 C14  C16  H8
CONECT      O3     2 C16  C17
CONECT      C17    4 O3  H172 H171 H173
CONECT      H2     1 O1
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C3
CONECT      H3     1 C2
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H1     1 N1
CONECT      H9     1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H8     1 C15
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H173    1 C17
END   
HET    HK4             45
HETNAM     HK4 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)
HETNAM   2 HK4 ethynyl]-2-methoxyphenol
FORMUL      HK4    C21 H18 N2 O4

RESIDUE   HK5     45
CONECT      N5     1 C22
CONECT      C22    2 N5   C19
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C17  H15
CONECT      C17    3 C18  C16  H14
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C16  H17
CONECT      C16    3 C17  C21  C15
CONECT      C15    3 C16  N4   C13
CONECT      N4     3 C15  N3   H1
CONECT      N3     2 N4   C14
CONECT      C14    3 N3   C4   C13
CONECT      C4     3 C14  C3   C5
CONECT      C3     3 C4   C2   H5
CONECT      C13    3 C15  C14  C12
CONECT      C12    4 C13  C5   H13  H12
CONECT      C5     3 C4   C12  C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   C8
CONECT      C2     3 C3   C7   O
CONECT      O      2 C2   C1
CONECT      C1     4 O    H4   H2   H3
CONECT      C8     4 C7   N1   H8   H7
CONECT      N1     3 C8   C11  C9
CONECT      C11    3 N1   N2   H11
CONECT      N2     2 C11  C10
CONECT      C10    3 N2   C9   H10
CONECT      C9     3 N1   C10  H9
CONECT      H15    1 C18
CONECT      H14    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H1     1 N4
CONECT      H5     1 C3
CONECT      H13    1 C12
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H4     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    HK5             45
HETNAM     HK5 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroinde
HETNAM   2 HK5 no[1,2-c]pyrazol-3-yl]benzonitrile
FORMUL      HK5    C22 H17 N5 O1

RESIDUE   HK6     26
CONECT      O      1 C11
CONECT      C11    3 O    C10  N2
CONECT      C10    3 C11  C9   C5
CONECT      C9     3 C10  C8   H7
CONECT      C8     3 C9   C7   H6
CONECT      C7     3 C8   C6   H5
CONECT      C6     3 C7   C5   H4
CONECT      C5     3 C10  C6   N1
CONECT      N1     3 C5   C4   H3
CONECT      N2     3 C11  C12  H8
CONECT      C12    3 N2   C13  C4
CONECT      C13    3 C12  C1   H9
CONECT      C1     3 C13  CL   C2
CONECT      CL     1 C1
CONECT      C4     3 N1   C12  C3
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   H1
CONECT      H7     1 C9
CONECT      H6     1 C8
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H3     1 N1
CONECT      H8     1 N2
CONECT      H9     1 C13
CONECT      H2     1 C3
CONECT      H1     1 C2
END   
HET    HK6             26
HETNAM     HK6 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-
HETNAM   2 HK6 one
FORMUL      HK6    C13 H9 Cl1 N2 O1

RESIDUE   HK7     40
CONECT      O2     1 C16
CONECT      C16    3 O2   N3   C15
CONECT      N3     3 C16  H16  H17
CONECT      C15    3 C16  C14  C10
CONECT      C14    3 C15  C13  H9
CONECT      C13    3 C14  C12  H8
CONECT      C12    3 C13  C11  H7
CONECT      C11    3 C12  C10  H6
CONECT      C10    3 C15  C11  C8
CONECT      C8     3 C10  C7   C9
CONECT      C7     3 C8   C6   H4
CONECT      C6     3 C7   C5   H3
CONECT      C5     3 C6   C1   C4
CONECT      C1     3 C5   O1   N1
CONECT      O1     1 C1
CONECT      C9     3 C8   C4   H5
CONECT      C4     3 C5   C9   N2
CONECT      N2     3 C4   C3   H2
CONECT      C3     3 N2   C17  C2
CONECT      C17    3 C3   C18  H12
CONECT      C18    3 C17  C19  H13
CONECT      C19    3 C18  C20  H14
CONECT      C20    3 C19  C2   H15
CONECT      C2     3 C3   C20  N1
CONECT      N1     3 C1   C2   H1
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H9     1 C14
CONECT      H8     1 C13
CONECT      H7     1 C12
CONECT      H6     1 C11
CONECT      H4     1 C7
CONECT      H3     1 C6
CONECT      H5     1 C9
CONECT      H2     1 N2
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H1     1 N1
END   
HET    HK7             40
HETNAM     HK7 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-
HETNAM   2 HK7 yl)benzamide
FORMUL      HK7    C20 H15 N3 O2

RESIDUE   HK8     32
CONECT      O3     1 C13
CONECT      C13    3 O3   C12  N2
CONECT      C12    3 C13  C11  C7
CONECT      C11    3 C12  C10  H9
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C10  CL   C8
CONECT      CL     1 C9
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C12  C8   N1
CONECT      N1     3 C7   C6   H6
CONECT      N2     3 C13  C14  H10
CONECT      C14    3 N2   C6   C15
CONECT      C6     3 N1   C14  C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C15    3 C14  C3   H11
CONECT      C3     3 C4   C15  C2
CONECT      C2     4 C3   C1   H2   H3
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   H1
CONECT      H9     1 C11
CONECT      H8     1 C10
CONECT      H7     1 C8
CONECT      H6     1 N1
CONECT      H10    1 N2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H11    1 C15
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H1     1 O1
END   
HET    HK8             32
HETNAM     HK8 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diaz
HETNAM   2 HK8 epin-8-yl)acetic acid
FORMUL      HK8    C15 H11 Cl1 N2 O3

RESIDUE   HK9     43
CONECT      O4     1 C14
CONECT      C14    3 O4   N2   C15
CONECT      N2     3 C14  C13  H9
CONECT      C13    3 N2   C18  C12
CONECT      C18    3 C13  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C20  C12  H15
CONECT      C12    3 C13  C21  N1
CONECT      N1     3 C12  C11  H8
CONECT      C15    3 C14  C11  C16
CONECT      C11    3 N1   C15  C10
CONECT      C10    3 C11  C9   H7
CONECT      C16    3 C15  C17  H10
CONECT      C17    3 C16  C9   H11
CONECT      C9     3 C10  C17  C4
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   C2   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C2
CONECT      C8     3 C7   O3   O2
CONECT      O3     2 C8   H16
CONECT      O2     1 C8
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H3   H2   H1
CONECT      H9     1 N2
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H8     1 N1
CONECT      H7     1 C10
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 O3
CONECT      H3     1 C1
CONECT      H2     1 C1
CONECT      H1     1 C1
END   
HET    HK9             43
HETNAM     HK9 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]d
HETNAM   2 HK9 iazepin-3-yl)benzoic acid
FORMUL      HK9    C21 H16 N2 O4

RESIDUE   HKA     30
CONECT      CAL    3 CAJ  CAR  OAL
CONECT      CAJ    3 CAL  CAP  HAJ
CONECT      CAP    3 CAJ  CAI  CAO
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAR    3 CAL  CAK  OAN
CONECT      CAO    3 CAP  OAB  OAA
CONECT      OAN    2 CAR  C2
CONECT      OAB    2 CAO  HAB
CONECT      OAA    1 CAO
CONECT      CAM    4 OAL HAM1 HAM2 HAM3
CONECT      CAG    3 CAE  C2   HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      C2     3 OAN  CAG  CAH
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      OAL    2 CAL  CAM
CONECT      CAH    3 C2   CAF  HAH
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAB    1 OAB
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    HKA             30
HETNAM     HKA 3-METHOXY-4-PHENOXYBENZOIC ACID
FORMUL      HKA    C14 H12 O4

RESIDUE   HKC     43
CONECT      C19    4 O2  H191 H192 H193
CONECT      O2     2 C19  C18
CONECT      C18    3 O2   C2   C17
CONECT      C2     3 C18  O1   C3
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H13  H11  H12
CONECT      C17    3 C18  C16  H8
CONECT      C16    3 C17  C4   C7
CONECT      C4     3 C16  C3   C5
CONECT      C3     3 C2   C4   H1
CONECT      C7     3 C16  N1   C6
CONECT      N1     3 C7   N2   H9
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C6   C9
CONECT      C6     3 C7   C8   C5
CONECT      C5     4 C4   C6   H2   H3
CONECT      C9     3 C8   C15  C10
CONECT      C15    3 C9   C14  H7
CONECT      C14    3 C15  C12  H6
CONECT      C12    3 C14  C11  C13
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 C12  N6   N3
CONECT      N6     3 C13  N5   H10
CONECT      N5     2 N6   N4
CONECT      N4     2 N5   N3
CONECT      N3     2 C13  N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H13    1 C1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H8     1 C17
CONECT      H1     1 C3
CONECT      H9     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H7     1 C15
CONECT      H6     1 C14
CONECT      H5     1 C11
CONECT      H4     1 C10
CONECT      H10    1 N6
END   
HET    HKC             43
HETNAM     HKC 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydr
HETNAM   2 HKC oindeno[1,2-c]pyrazole
FORMUL      HKC    C19 H16 N6 O2

RESIDUE   HKI     71
CONECT      CAJ    2 CBL  NAD
CONECT      CAL    3 CAK  CAN  H1
CONECT      CAK    3 CAL  CAM  H2
CONECT      CAO    3 CAP  CBI  H3
CONECT      CAP    3 CAO  CBN  H4
CONECT      CAN    3 CAL  CBK  H5
CONECT      CAS    3 CBR  CBM  H6
CONECT      CAT    3 CBQ  CBO  H7
CONECT      CAR    3 CBI  CBJ  H8
CONECT      CAM    3 CAK  NAZ  H9
CONECT      CAQ    3 CBL  NBA  H10
CONECT      CBL    3 CAJ  CAQ  CBP
CONECT      CBR    3 CAS  CBQ  CBP
CONECT      CBQ    3 CAT  CBR  NBA
CONECT      CBI    3 CAO  CAR  NBC
CONECT      CBM    3 CAS  CBO  NBB
CONECT      CBP    3 CBL  CBR  NBC
CONECT      CBN    3 CAP  CBJ  OBE
CONECT      CBO    3 CAT  CBM  OBD
CONECT      CBJ    3 CAR  CBN  CLA
CONECT      CBK    3 CAN  CAV  NAZ
CONECT      CBH    3 CAX  NBB  OAG
CONECT      CAA    4 CAU  H11  H12  H13
CONECT      CAB    4 NBU  H14  H15  H16
CONECT      CAC    4 NBU  H17  H18  H19
CONECT      CAV    4 CBK  OBE  H20  H21
CONECT      CAX    4 CBH  CBT  H22  H23
CONECT      CBT    4 CAX  CAY  H24  H25
CONECT      CAY    4 CBT  NBU  H26  H27
CONECT      CAU    4 CAA  OBD  H28  H29
CONECT      NAD    1 CAJ
CONECT      NBA    2 CAQ  CBQ
CONECT      NAZ    2 CAM  CBK
CONECT      NBC    3 CBI  CBP  H30
CONECT      NBB    3 CBM  CBH  H31
CONECT      NBU    3 CAB  CAC  CAY
CONECT      OAG    1 CBH
CONECT      OBE    2 CBN  CAV
CONECT      OBD    2 CBO  CAU
CONECT      CLA    1 CBJ
CONECT      H1     1 CAL
CONECT      H2     1 CAK
CONECT      H3     1 CAO
CONECT      H4     1 CAP
CONECT      H5     1 CAN
CONECT      H6     1 CAS
CONECT      H7     1 CAT
CONECT      H8     1 CAR
CONECT      H9     1 CAM
CONECT      H10    1 CAQ
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAC
CONECT      H18    1 CAC
CONECT      H19    1 CAC
CONECT      H20    1 CAV
CONECT      H21    1 CAV
CONECT      H22    1 CAX
CONECT      H23    1 CAX
CONECT      H24    1 CBT
CONECT      H25    1 CBT
CONECT      H26    1 CAY
CONECT      H27    1 CAY
CONECT      H28    1 CAU
CONECT      H29    1 CAU
CONECT      H30    1 NBC
CONECT      H31    1 NBB
END   
HET    HKI             71
HETSYN     HKI Neratinib (HKI-272), bound form
HETNAM     HKI N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-
HETNAM   2 HKI cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamid
HETNAM   3 HKI e
FORMUL      HKI    C30 H31 Cl1 N6 O3

RESIDUE   HKL     76
CONECT      N1     3 C1   C7   FE
CONECT      C1     3 N1   C2   C34
CONECT      C2     3 C1   C4   C3
CONECT      C7     3 N1   C4   C8
CONECT      C6     3 C5   H6   H6A
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C2   C7   C5
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N2     3 C15  C9   FE
CONECT      O1     1 C21
CONECT      C21    3 O1   C20  C22
CONECT      C20    3 C21  C23  C18
CONECT      C23    3 C20  C24  N3
CONECT      C24    3 C23  C22  C25
CONECT      C22    4 C21  C24  H22 H22A
CONECT      C18    3 C20  C19  C17
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C17    3 C18  N3   C16
CONECT      N3     3 C23  C17  FE
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 N2   C16  C12
CONECT      C12    3 C15  C13  C10
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C10    3 C12  C11  C9
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C9     3 N2   C10  C8
CONECT      C8     3 C7   C9   H8
CONECT      C34    3 C1   C33  H34
CONECT      FE     4 N1   N2   N3   N4
CONECT      N4     3 FE   C25  C33
CONECT      C25    3 C24  N4   C26
CONECT      C33    3 C34  N4   C31
CONECT      C31    4 C33  C32  C26  H33
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C26    4 C25  C31  C27 H341
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    3 C28  O4   O2
CONECT      O4     1 C29
CONECT      O2     2 C29  C30
CONECT      C30    4 O2   H30 H30A H30B
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H8     1 C8
CONECT      H34    1 C34
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H33    1 C31
CONECT     H341    1 C26
END   
HET    HKL             76
HETNAM     HKL Fe(III) pyropheophorbide-a methyl ester
FORMUL      HKL    C34 H34 Fe1 N4 O3

RESIDUE   HKV     15
CONECT      O4     2 C5   H4
CONECT      C5     3 O4   O3   C4
CONECT      O3     1 C5
CONECT      C4     4 C5   C3   HA   H41
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     3 C3   O5   C1
CONECT      O5     1 C2
CONECT      C1     3 C2   O2   H1
CONECT      O2     1 C1
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H1     1 C1
CONECT      H41    1 C4
END   
HET    HKV             15
HETNAM     HKV 4,5-DIOXOPENTANOIC ACID
FORMUL      HKV    C5 H6 O4

RESIDUE   HL0     43
CONECT      N      3 C10  C11  HN
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C13  C14
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C14
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 N    O1   C9
CONECT      C11    4 N    C12  C14  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 O2   C12  H13 H13A
CONECT      C14    3 O2   O3   C11
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    HL0             43
HETSYN     HL0 N-decanoyl-L-homoserine lactone
HETNAM     HL0 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide
FORMUL      HL0    C14 H25 N1 O3

RESIDUE   HL2     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   OH   HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      OH     2 CB   HOH
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HXT    1 OXT
END   
HET    HL2             23
HETSYN     HL2 BETA-HYDROXYLEUCINE
HETNAM     HL2 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid
FORMUL      HL2    C6 H13 N1 O3

RESIDUE   HL4     25
CONECT      C1     4 C2   C5   N7   H1
CONECT      C2     3 C1   O6   OAP
CONECT      C4     4 C5   OAP  H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      O6     1 C2
CONECT      N7     3 C1   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    4 C10  C13  H11 H11A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      OAP    2 C2   C4
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    HL4             25
HETSYN     HL4 N-butyryl-L-homoserine lactone
HETNAM     HL4 N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
FORMUL      HL4    C8 H13 N1 O3

RESIDUE   HL6     31
CONECT      N      3 C4   C5   HN
CONECT      C1     3 O1   O2   C4
CONECT      O1     1 C1
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C5
CONECT      C4     4 N    C1   C3   H4
CONECT      C5     3 N    O3   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    HL6             31
HETSYN     HL6 N-hexanoyl-L-homoserine lactone
HETNAM     HL6 N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
FORMUL      HL6    C10 H17 N1 O3

RESIDUE   HLC     36
CONECT      N1     3 C4   C5   H1
CONECT      C1     3 O1   O2   C4
CONECT      O1     1 C1
CONECT      C2     4 O2   C3   H2   H3
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   C4   H4   H5
CONECT      O3     2 C8   C9
CONECT      C4     4 N1   C1   C3   H6
CONECT      O4     1 C5
CONECT      C5     3 N1   O4   C6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C6   C8   H9   H10
CONECT      C8     4 O3   C7   H11  H12
CONECT      C9     3 O3   C10  C14
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C13  CL1
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C9   C13  H16
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      CL1    1 C12
END   
HET    HLC             36
HETNAM     HLC 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]b
HETNAM   2 HLC utanamide
FORMUL      HLC    C14 H16 Cl1 N1 O4

RESIDUE   HLD     17
CONECT      OAC    1 CAM
CONECT      CAM    3 OAC  CAF  CAG
CONECT      CAF    3 CAM  CAK  H1
CONECT      CAK    3 CAF  CAI  OAH
CONECT      CAI    3 CAK  OAD  OAA
CONECT      OAD    1 CAI
CONECT      OAA    2 CAI  H2
CONECT      CAG    3 CAM  CAL  H3
CONECT      CAL    3 CAG  OAH  CAJ
CONECT      OAH    2 CAK  CAL
CONECT      CAJ    3 CAL  OAE  OAB
CONECT      OAE    2 CAJ  H4
CONECT      OAB    1 CAJ
CONECT      H1     1 CAF
CONECT      H2     1 OAA
CONECT      H3     1 CAG
CONECT      H4     1 OAE
END   
HET    HLD             17
HETNAM     HLD 4-oxo-4H-pyran-2,6-dicarboxylic acid
FORMUL      HLD    C7 H4 O6

RESIDUE   HLE     28
CONECT      N      3 OH   C2   HN
CONECT      OH     2 N    HO
CONECT      CA     4 CB   C    C1   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      C1     4 CA   O3   C2   H1
CONECT      O3     2 C1   HO3
CONECT      C2     3 N    C1   O2
CONECT      O2     1 C2
CONECT      HN     1 N
CONECT      HO     1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      HO3    1 O3
END   
HET    HLE             28
HETNAM     HLE 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
FORMUL      HLE    C8 H15 N1 O4

RESIDUE   HLI     51
CONECT      C1     4 O5   C8   H1   H1A
CONECT      N1     2 C3   C4
CONECT      O1     1 C6
CONECT      P1     4 O2   O3   O4   C11
CONECT      CL1    1 C18
CONECT      C2     3 N2   C3   C6
CONECT      N2     3 C2   C4   C8
CONECT      O2     2 P1   HO2
CONECT      C3     3 N1   C2   N4
CONECT      N3     3 C5   C6   HN3
CONECT      O3     1 P1
CONECT      C4     3 N1   N2   C7
CONECT      N4     2 C3   C5
CONECT      O4     2 P1   HO4
CONECT      C5     3 N3   N4   N5
CONECT      N5     3 C5   C14  HN5
CONECT      O5     2 C1   C15
CONECT      C6     3 O1   C2   N3
CONECT      C7     3 C4   C9   C13
CONECT      C8     4 C1   N2   H8   H8A
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 P1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C7   C12  H13
CONECT      C14    4 N5   H14 H14A H14B
CONECT      C15    3 O5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CL1  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT      HO2    1 O2
CONECT      HN3    1 N3
xxCONECT      HO4    1 O4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H14B    1 C14
CONECT      HN5    1 N5
END   
HET    HLI             51
HETNAM     HLI (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-
HETNAM   2 HLI 6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
FORMUL      HLI    C20 H19 Cl1 N5 O5 P1

RESIDUE   HLN     41
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  H4   H5
CONECT      CAC    4 CAB  CAD  H6   H7
CONECT      CAD    4 CAC  CAE  H8   H9
CONECT      CAE    4 CAD  CAF  H10  H11
CONECT      CAF    4 CAE  PAG  H12  H13
CONECT      PAG    4 CAF  OAH  OAI  OAJ
CONECT      OAH    2 PAG  H14
CONECT      OAI    1 PAG
CONECT      OAJ    2 PAG  CAR
CONECT      CAR    3 OAJ  CAQ  CAS
CONECT      CAQ    3 CAR  CAK  H15
CONECT      CAK    3 CAQ  CAP  CAL
CONECT      CAP    3 CAK  CAO  H16
CONECT      CAO    3 CAP  CAN  H17
CONECT      CAN    3 CAO  CAM  H18
CONECT      CAM    3 CAN  CAL  H19
CONECT      CAL    3 CAK  CAM  CAT
CONECT      CAT    3 CAL  CAS  H20
CONECT      CAS    3 CAR  CAT  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAD
CONECT      H10    1 CAE
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
xxCONECT      H14    1 OAH
CONECT      H15    1 CAQ
CONECT      H16    1 CAP
CONECT      H17    1 CAO
CONECT      H18    1 CAN
CONECT      H19    1 CAM
CONECT      H20    1 CAT
CONECT      H21    1 CAS
END   
HET    HLN             41
HETNAM     HLN hexyl(naphthalen-2-yloxy)phosphinic acid
FORMUL      HLN    C16 H21 O3 P1

RESIDUE   HLO     41
CONECT      O3     1 C14
CONECT      C14    3 O3   N4   C11
CONECT      N4     3 C14 H4N1 H4N2
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      N3     3 C9   C13  C8
CONECT      C13    3 N3   C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C8     4 N3   O2  H8C1 H8C2
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2  H7C1 H7C2
CONECT      N2     3 C7   C2   C6
CONECT      C2     3 N2   C1   C3
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HA
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   H6
CONECT      C22    3 C4   N5   H22
CONECT      N5     2 C22  O4
CONECT      O4     2 N5   H4
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HA     1 O1
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H4     1 O4
END   
HET    HLO             41
HETNAM     HLO 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}M
HETNAM   2 HLO ETHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
FORMUL      HLO    C15 H17 N5 O4 2+

RESIDUE   HLT      8
CONECT      F1     1 C2
CONECT      C2     4 F1   F2   F3   C1
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      C1     4 C2   BR   CL   HC1
CONECT      BR     1 C1
CONECT      CL     1 C1
CONECT      HC1    1 C1
END   
HET    HLT              8
HETNAM     HLT 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE
FORMUL      HLT    C2 H1 Br1 Cl1 F3

RESIDUE   HLU     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   OH   HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OH     2 CB   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    HLU             23
HETNAM     HLU BETA-HYDROXYLEUCINE
FORMUL      HLU    C6 H13 N1 O3

RESIDUE   HLX     25
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   C7   H7   H8
CONECT      C7     4 CG   C8   C9   H9
CONECT      C8     4 C7   H10  H11  H12
CONECT      C9     4 C7   H13  H14  H15
CONECT      O1     2 C    H16
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 O1
END   
HET    HLX             25
HETNAM     HLX 5-methyl-L-norleucine
FORMUL      HLX    C7 H15 N1 O2

RESIDUE   HLZ     20
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   N3
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C1   N12 HN11
CONECT      N12    3 N11 HN12 HN1A
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
END   
HET    HLZ             20
HETSYN     HLZ Hydralazine, phthalazin-1-ylhydrazine
HETNAM     HLZ 1-hydrazinophthalazine
FORMUL      HLZ    C8 H8 N4

RESIDUE   HM2     40
CONECT      N1     2 C1   C5
CONECT      N2     2 C6   C7
CONECT      N3     2 C6   C8
CONECT      N4     3 C7   C10  HN4
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   N3   C5
CONECT      C7     3 N2   N4   C9
CONECT      C8     3 N3   C9   C18
CONECT      C9     3 C7   C8   CL1
CONECT      C10    4 N4   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C8  H181 H182 H183
CONECT      CL1    1 C9
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    HM2             40
HETNAM     HM2 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIM
HETNAM   2 HM2 IDIN-4-AMINE
FORMUL      HM2    C18 H17 Cl1 N4

RESIDUE   HM3     15
CONECT      C1     4 C2   O1   HOM  H61
CONECT      N1     2 C2   C6
CONECT      C2     3 C1   N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 N1   C5   H5
CONECT      O1     2 C1   H6
CONECT      H3     1 C3
CONECT      CL1    1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 O1
CONECT      HOM    1 C1
CONECT      H61    1 C1
END   
HET    HM3             15
HETSYN     HM3 4-chloro-2-hydroxymethylpyridine
HETNAM     HM3 (4-chloropyridin-2-yl)methanol
FORMUL      HM3    C6 H6 Cl1 N1 O1

RESIDUE   HM4     38
CONECT      S      2 C1   C3
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   C4   HN2
CONECT      N3     2 C5   C6
CONECT      N4     3 C9   C10  HN4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 N1   C1   H2
CONECT      C3     3 S    N1   N2
CONECT      C4     3 N2   C5   O1
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N4   C5   C8
CONECT      C10    3 N4   O2   O3
CONECT      C11    4 C12  C13  C14  O3
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    HM4             38
HETNAM     HM4 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-
HETNAM   2 HM4 3-YL}CARBAMATE
FORMUL      HM4    C14 H16 N4 O3 S1

RESIDUE   HM5     37
CONECT      S      2 C1   C3
CONECT      N1     2 C2   C3
CONECT      N2     3 C3   C4   HN2
CONECT      N3     2 C5   C6
CONECT      N4     3 C9   C10  HN4
CONECT      C1     3 S    C2   H1
CONECT      C2     3 N1   C1   H2
CONECT      C3     3 S    N1   N2
CONECT      C4     3 N2   C5   O1
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 N3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N4   C5   C8
CONECT      C10    3 N4   C11  O2
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      O1     1 C4
CONECT      O2     1 C10
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    HM5             37
HETNAM     HM5 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRI
HETNAM   2 HM5 DINE-2-CARBOXAMIDE
FORMUL      HM5    C14 H16 N4 O2 S1

RESIDUE   HM6     27
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   N1   C3
CONECT      N1     2 C2   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HA
CONECT      N2     3 C4   C8   N3
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  N4
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  HC
CONECT      N4     2 C9   N3
CONECT      N3     2 N2   N4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HA     1 O3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC     1 O5
CONECT      H1     1 O1
END   
HET    HM6             27
HETSYN     HM6 HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID
HETNAM     HM6 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6
HETNAM   2 HM6 -dicarboxylic acid
FORMUL      HM6    C10 H8 N4 O5

RESIDUE   HM7     25
CONECT      CBS    4 CBR  SBT HBS1 HBS2
CONECT      CBR    4 CBS  CAA HBR1 HBR2
CONECT      CAA    3 CBR  NAB  CAI
CONECT      NAB    2 CAA  CA
CONECT      CAI    3 CAA  OAJ  NAH
CONECT      OAJ    2 CAI  HAJ
CONECT      NAH    2 CAI  CAF
CONECT      CAF    3 NAH  OAG  CA
CONECT      OAG    1 CAF
CONECT      CA     3 NAB  CAF  C
CONECT      C      3 CA   SAE  OXT
CONECT      SAE    2 C    HAE
CONECT      CBU    4 SBT HBU1 HBU2 HBU3
CONECT      SBT    2 CBS  CBU
CONECT      OXT    2 C    HXT
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT      HAJ    1 OAJ
CONECT      HAE    1 SAE
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBU3    1 CBU
CONECT      HXT    1 OXT
END   
HET    HM7             25
HETNAM     HM7 3-methylthioethane-pyrazinedione
FORMUL      HM7    C8 H10 N2 O3 S2

RESIDUE   HM8     28
CONECT      N      3 CAA  HN1  HN2
CONECT      CAA    4 N    CAV  CAZ  HAA
CONECT      CAV    4 CAA  CAW  OBW  HAV
CONECT      CAW    4 CAV HAW1 HAW2 HAW3
CONECT      OBW    2 CAV  SBV
CONECT      SBV    4 OBW  OBZ  OBY  OBX
CONECT      OBZ    1 SBV
CONECT      OBY    1 SBV
CONECT      OBX    2 SBV  HBX
CONECT      CAZ    3 CAA  NBA  OBB
CONECT      NBA    2 CAZ  CAB
CONECT      OBB    2 CAZ  CBC
CONECT      CBC    3 OBB  OBD  CAB
CONECT      OBD    2 CBC  HBD
CONECT      CAB    3 NBA  CBC  C
CONECT      C      3 CAB  SBG  OXT
CONECT      SBG    1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HAA    1 CAA
CONECT      HAV    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HBX    1 OBX
CONECT      HBD    1 OBD
CONECT      HXT    1 OXT
END   
HET    HM8             28
HETNAM     HM8 2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-ox
HETNAM   2 HM8 azole-4-carbothioic O-acid
FORMUL      HM8    C7 H10 N2 O7 S2

RESIDUE   HM9     31
CONECT      C      3 SAE  CAC  OXT
CONECT      SAE    2 C    HAE
CONECT      CAC    3 C    NAB  CAF
CONECT      NAB    2 CAC  CAA
CONECT      CAF    3 CAC  OAG  NAH
CONECT      OAG    2 CAF  HAG
CONECT      NAH    2 CAF  CAI
CONECT      CAI    3 NAH  OAJ  CAA
CONECT      OAJ    2 CAI  HAJ
CONECT      CAA    3 NAB  CAI  CBW
CONECT      CBW    4 CAA  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  NBZ HBY1 HBY2
CONECT      NBZ    3 CBY  CCA  HBZ
CONECT      CCA    3 NBZ  NCC  NCB
CONECT      NCC    2 CCA  HCC
CONECT      NCB    3 CCA HCB1 HCB2
CONECT      OXT    1 C
CONECT      HAE    1 SAE
CONECT      HAG    1 OAG
CONECT      HAJ    1 OAJ
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT      HBZ    1 NBZ
CONECT      HCC    1 NCC
CONECT     HCB1    1 NCB
CONECT     HCB2    1 NCB
END   
HET    HM9             31
HETNAM     HM9 6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CAR
HETNAM   2 HM9 BOTHIOIC S-ACID
FORMUL      HM9    C9 H13 N5 O3 S1

RESIDUE   HMA     15
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 C    OH   HN2
CONECT      OH     2 N2   HO
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN2    1 N2
CONECT      HO     1 OH
END   
HET    HMA             15
HETNAM     HMA HYDROXYAMINOALANINE
FORMUL      HMA    C3 H8 N2 O2

RESIDUE   HMB     19
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OD1  OD2  HG
CONECT      CE     4 OD2  HE1  HE2  HE3
CONECT      C      3 CA   O    O4
CONECT      OD1    2 CG   HD1
CONECT      OD2    2 CG   CE
CONECT      O      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      O4     2 C    H10
CONECT      HD1    1 OD1
CONECT      H10    1 O4
END   
HET    HMB             19
HETNAM     HMB (4S)-4-hydroxy-4-methoxybutanoic acid
FORMUL      HMB    C5 H10 O4

RESIDUE   HMC     24
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    HMC             24
HETNAM     HMC 5-HYDROXYMETHYL-CHONDURITOL
FORMUL      HMC    C7 H12 O5

RESIDUE   HMD     29
CONECT      BR1    1 C1
CONECT      O1     1 C5
CONECT      O2     1 C10
CONECT      N1     2 C1   C4
CONECT      N2     3 C5   C6   HN2
CONECT      N3     2 C10  C11
CONECT      N4     2 C9   C11
CONECT      N5     3 C11 HN51 HN52
CONECT      C1     3 BR1  N1   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     3 O1   N2   C4
CONECT      C6     4 N2   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C3   C7   C9   H8
CONECT      C9     3 N4   C8   C10
CONECT      C10    3 O2   N3   C9
CONECT      C11    3 N3   N4   N5
CONECT      HN2    1 N2
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
END   
HET    HMD             29
HETSYN     HMD HYMENIALDISINE
HETNAM     HMD 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRA
HETNAM   2 HMD HYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE
FORMUL      HMD    C11 H10 Br1 N5 O2

RESIDUE   HME     79
CONECT      FE     4 NC   NB   NA   ND
CONECT      NC     3 FE   C4C  C1C
CONECT      NB     3 FE   C4B  C1B
CONECT      NA     3 FE   C4A  C1A
CONECT      ND     3 FE   C4D  C1D
CONECT      C4C    3 NC   C3C  CHC
CONECT      C3C    3 C4C  C2C  CAC
CONECT      C2C    3 C3C  C1C  CMC
CONECT      C1C    3 NC   C2C  C4B
CONECT      C4B    3 NB   C1C  C3B
CONECT      C3B    3 C4B  C2B  CMB
CONECT      C2B    3 C3B  C1B  CAB
CONECT      C1B    3 NB   C2B  CHB
CONECT      CHB    3 C1B  CHA  HHB
CONECT      CHA    3 CHB  C4A  HHA
CONECT      C4A    3 NA   CHA  C3A
CONECT      C3A    3 C4A  C2A  CMA
CONECT      C2A    3 C3A  C1A  CAA
CONECT      C1A    3 NA   C2A  C4D
CONECT      C4D    3 ND   C1A  C3D
CONECT      C3D    3 C4D  C2D  CAD
CONECT      C2D    3 C3D  C1D  CMD
CONECT      C1D    3 ND   C2D  CHD
CONECT      CHD    3 C1D  CHC  HHD
CONECT      CHC    3 C4C  CHD  HHC
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CMB    4 C3B HMB1 HMB2 HMB3
CONECT      CAB    4 C2B  CBB HAB1 HAB2
CONECT      CBB    4 CAB HBB1 HBB2 HBB3
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      HHB    1 CHB
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HHC    1 CHC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
END   
HET    HME             79
HETNAM     HME PORPHYCENE CONTAINING FE
FORMUL      HME    C34 H36 Fe1 N4 O4 2+

RESIDUE   HMF     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   C1   HG2  HG3
CONECT      C1     3 CG   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HC2    1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    HMF             26
HETSYN     HMF D-BETA-HOMOPHENYLALANINE
HETNAM     HMF 2-AMINO-4-PHENYL-BUTYRIC ACID
FORMUL      HMF    C10 H13 N1 O2

RESIDUE   HMG     97
CONECT      P2A    4 O5A  O4A  O3A  O6A
CONECT      O5A    1 P2A
CONECT      O4A    1 P2A
CONECT      O3A    2 P2A  P1A
CONECT      O6A    2 P2A  CCP
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    1 P1A
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    1 P3B
CONECT      O9A    1 P3B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A H2A1
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A H8A1
CONECT      N6A    3 C6A H61A H62A
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P H101
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  H8
CONECT      C7P    4 N8P  C6P H7P1 H7P2
CONECT      C6P    4 C7P  C5P H6P1 H6P2
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  H4
CONECT      C3P    4 N4P  C2P H3P1 H3P2
CONECT      C2P    4 C3P  S1P H2P1 H2P2
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HX
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      C6     4 C3   H61  H62  H63
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2'    1 C2B
CONECT      H2B    1 O2B
CONECT      H1B    1 C1B
CONECT     H2A1    1 C2A
CONECT     H8A1    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H101    1 CAP
CONECT      H10    1 OAP
CONECT      H8     1 N8P
CONECT     H7P1    1 C7P
CONECT     H7P2    1 C7P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT      H4     1 N4P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HX     1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    HMG             97
HETSYN     HMG (S)-HMG-COA
HETNAM     HMG 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A
FORMUL      HMG    C27 H39 N7 O20 P3 S1 5-

RESIDUE   HMH     19
CONECT      CM2    4 C2A HCM1 HCM2 HCM3
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A HN41 HN42
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  HC6
CONECT      C7A    4 C5A  O1  HC71 HC72
CONECT      O1     2 C7A  HO1
CONECT     HCM1    1 CM2
CONECT     HCM2    1 CM2
CONECT     HCM3    1 CM2
CONECT     HN41    1 N4A
CONECT     HN42    1 N4A
CONECT      HC6    1 C6A
CONECT     HC71    1 C7A
CONECT     HC72    1 C7A
CONECT      HO1    1 O1
END   
HET    HMH             19
HETNAM     HMH 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
FORMUL      HMH    C6 H9 N3 O1

RESIDUE   HMI     25
CONECT      N      3 OH   C1   HN
CONECT      OH     2 N    HOH
CONECT      C1     3 N    O1   CA
CONECT      O1     1 C1
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HOH    1 OH
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    HMI             25
HETNAM     HMI 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID
FORMUL      HMI    C7 H13 N1 O4

RESIDUE   HMK     34
CONECT      C1     4 O1   C5   H11 H12A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C6
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C1   C4   O5   C11
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   O6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      O2     2 C4   C10
CONECT      O5     2 C5   HO5
CONECT      O6     2 C7   HO6
CONECT      C10    3 O2   C11  C12
CONECT      C11    3 C5   C10  C15
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C11  C14  H15
CONECT      O3     2 C13  C16
CONECT      C16    4 O3   O4  H161 H162
CONECT      O4     2 C14  C16
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    HMK             34
HETNAM     HMK (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROM
HETNAM   2 HMK ENE-3,6A(12AH)-DIOL
FORMUL      HMK    C16 H12 O6

RESIDUE   HMM     25
CONECT      C31    4 N07 H311 H312 H313
CONECT      N07    3 C31  C08  C12
CONECT      C08    3 N07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  N11  C14
CONECT      N11    3 N10  C12  C17
CONECT      C12    3 N07  N11  O13
CONECT      O13    1 C12
CONECT      C14    4 N10  C15 H141 H142
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    4 N11  C16  C18 H171
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18 HO19
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HO19    1 O19
END   
HET    HMM             25
HETNAM     HMM 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,
HETNAM   2 HMM 2-A]PYRIDAZINE-1,3-DIONE
FORMUL      HMM    C8 H11 N3 O3

RESIDUE   HMN     42
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   HC6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT     HO1B    1 O1B
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HC6    1 C6
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    HMN             42
HETNAM     HMN 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC AC
HETNAM   2 HMN ID
FORMUL      HMN    C11 H21 N1 O9

RESIDUE   HMO     32
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   O18
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   O10  H9
CONECT      O10    2 C5   C9
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C14  H17
CONECT      O18    1 C7
CONECT      O19    2 C1   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 O17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    HMO             32
HETSYN     HMO ISOFORMONONETIN
HETNAM     HMO 4'-HYDROXY-7-METHOXYISOFLAVONE
FORMUL      HMO    C16 H12 O4

RESIDUE   HMP     25
CONECT      C1     3 O1   C2   N
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     3 C2   O3   O4
CONECT      O3     1 C3
CONECT      O4     2 C3   HO4
CONECT      C1'    4 C2   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4'  H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C4'    4 C2' H4'1 H4'2 H4'3
CONECT      N      3 C1   O5   HN
CONECT      O5     2 N    HO5
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT      HN     1 N
CONECT      HO5    1 O5
END   
HET    HMP             25
HETNAM     HMP 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID
FORMUL      HMP    C7 H13 N1 O4

RESIDUE   HMQ     22
CONECT      O5     1 C5
CONECT      C5     3 O5   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   O6   O2   C1
CONECT      O6     2 C2   O7
CONECT      O7     2 O6   H7L
CONECT      O2     2 C2   H2
CONECT      C1     3 C6   C2   C7
CONECT      C7     4 C1   C8  H71C H72C
CONECT      C8     3 C7   OD1  OD2
CONECT      OD1    1 C8
CONECT      OD2    2 C8   HD2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HD2    1 OD2
CONECT      H7L    1 O7
END   
HET    HMQ             22
HETNAM     HMQ 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclo
HETNAM   2 HMQ hexa-1,4-dien-1-yl]ethanoic acid
FORMUL      HMQ    C8 H8 O6

RESIDUE   HMR     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 O    CH2  OXT
CONECT      O      1 C
CONECT      CH2    4 CA   C    HC1  HC2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HC1    1 CH2
CONECT      HC2    1 CH2
CONECT      HXT    1 OXT
END   
HET    HMR             29
HETNAM     HMR BETA-HOMOARGININE
FORMUL      HMR    C7 H16 N4 O2

RESIDUE   HMS     25
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H1
CONECT      O3     2 P1   H2
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H3   H4
CONECT      C2     4 C1   O5   C3   H5
CONECT      O5     2 C2   H6
CONECT      C3     4 C2   O6   C4   H7
CONECT      O6     2 C3   H8
CONECT      C4     3 C3   O7   C5
CONECT      O7     1 C4
CONECT      C5     4 C4   O8   H9   H10
CONECT      O8     2 C5   H11
CONECT      H1     1 O2
CONECT      H2     1 O3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 O5
CONECT      H7     1 C3
CONECT      H8     1 O6
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 O8
END   
HET    HMS             25
HETNAM     HMS 5-O-phosphono-L-ribulose
FORMUL      HMS    C5 H11 O8 P1

RESIDUE   HMT     78
CONECT      C18    4 O3   H18 H18A H18B
CONECT      O3     2 C18  C2
CONECT      C2     3 O3   C1   C3
CONECT      C1     3 C2   C9   H1
CONECT      C9     4 C1   C12  N1   C4
CONECT      C12    4 C9   C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  N1   H10 H10A
CONECT      N1     3 C9   C10  C8
CONECT      C8     4 N1   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C16  C5
CONECT      C16    3 C6   C15  H16
CONECT      C15    3 C16  O2   C14
CONECT      O2     2 C15  C17
CONECT      C17    4 O2   O1   H17 H17A
CONECT      O1     2 C17  C14
CONECT      C14    3 C15  O1   C13
CONECT      C13    3 C14  C5   H13
CONECT      C5     3 C6   C13  C4
CONECT      C4     4 C9   C5   C3   H4
CONECT      C3     4 C2   C4   O4   H3
CONECT      O4     2 C3   C19
CONECT      C19    3 O4   O5   C20
CONECT      O5     1 C19
CONECT      C20    4 C19  C21  O6   C24
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O8   O7
CONECT      O8     1 C22
CONECT      O7     2 C22  C23
CONECT      C23    4 O7   H23 H23A H23B
CONECT      O6     2 C20  HO6
CONECT      C24    4 C20  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C29  O9
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      O9     2 C27  HO9
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H13    1 C13
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      HO6    1 O6
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HO9    1 O9
END   
HET    HMT             78
HETSYN     HMT Homoharringtonine, Cephalotaxine, [3(R)]-4-methyl 2-hyd
HETSYN   2 HMT roxy-2-(4-hydroxy-4-methylpentyl)butanedioate
HETNAM     HMT (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethy
HETNAM   2 HMT l)-6-methylheptanoyl]cephalotaxine
FORMUL      HMT    C29 H39 N1 O9

RESIDUE   HMU     16
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H2
CONECT      C4     3 N3   O4   C5
CONECT      O3     2 CM5  H3
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 O3   C5  HM51 HM52
CONECT      C6     3 N1   C5   H6
CONECT      H1     1 N1
CONECT      H2     1 N3
CONECT      H3     1 O3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT      H6     1 C6
END   
HET    HMU             16
HETSYN     HMU 5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     HMU 5-HYDROXYMETHYL URACIL
FORMUL      HMU    C5 H6 N2 O3

RESIDUE   HMY     49
CONECT      O23    1 C7
CONECT      C7     3 O23  O8   C2
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C25  C10  H9
CONECT      C25    4 C9   H25 H25A H25B
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   O20  C6
CONECT      O20    2 C1  HO20
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   O21  C4
CONECT      O21    2 C5   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C18
CONECT      C18    4 C3   O31  C17  H18
CONECT      O31    2 C18  C17
CONECT      C17    4 C18  O31  C16  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  O29  C14  H15
CONECT      O29    2 C15 HO29
CONECT      C14    4 C15  O28  C13  H14
CONECT      O28    2 C14 HO28
CONECT      C13    3 C12  C14  O24
CONECT      O24    1 C13
CONECT      H9     1 C9
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO20    1 O20
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     HO29    1 O29
CONECT      H14    1 C14
CONECT     HO28    1 O28
END   
HET    HMY             49
HETSYN     HMY Hypothemycin
HETNAM     HMY (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-me
HETNAM   2 HMY thyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxa
HETNAM   3 HMY cyclotetradecine-6,12(1aH)-dione
FORMUL      HMY    C19 H22 O8

RESIDUE   HMZ     28
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      OAB    1 CAL
CONECT      OAC    1 CAM
CONECT      OAD    2 CAL HOAD
CONECT      OAE    2 CAO HOAE
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAG    3 CAF  CAP  HAG
CONECT      CAH    3 CAN  CAO  HAH
CONECT      CAI    4 CAJ  CAL  HAI HAIA
CONECT      CAJ    4 CAI  CAM  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      CAL    3 OAB  OAD  CAI
CONECT      CAM    3 OAC  CAJ  CAP
CONECT      CAN    3 CAF  CAH  OAK
CONECT      CAO    3 OAE  CAH  CAP
CONECT      CAP    3 CAG  CAM  CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    HMZ             28
HETNAM     HMZ 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
FORMUL      HMZ    C11 H12 O5

RESIDUE   HN0     64
CONECT      OP3    2 P   HOP3
CONECT      C      4 C1   C3   H    HA
CONECT      P      4 OP3  O5'  OP1  OP2
CONECT      C1     4 C    O1   O4   H1
CONECT      N1     3 C2   C6   HN1
CONECT      O1     2 C1   HO1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 C    N2   C7   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      O4     2 C1   C7
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C3   O4   C9   H7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     4 C7   C10  H9   H9A
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    HN0             64
HETNAM     HN0 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofura
HETNAM   2 HN0 n-3-yl]guanosine 5'-(dihydrogen phosphate)
FORMUL      HN0    C19 H30 N5 O9 P1

RESIDUE   HN1     64
CONECT      C      4 C1   C3   H    HA
CONECT      P      4 OP1  OP3  O5'  OP2
CONECT      C1     4 C    N1   O11  H31
CONECT      N1     3 C1   C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C3
CONECT      C3     4 C    N2   C7   H3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C3   C9   O10  H7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     4 C7   C10  H9   H9A
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    2 C7  HO10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 C1   H16
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      OP1    1 P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP3    2 P   HOP3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP2    2 P   HOP2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H31    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
END   
HET    HN1             64
HETNAM     HN1 (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 HN1 ranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetr
HETNAM   3 HN1 ahydropyrimido[1,2-a]purin-10(3H)-one
FORMUL      HN1    C19 H30 N5 O9 P1

RESIDUE   HN2     42
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  C9
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C9     4 C10  C5   H9   H9A
CONECT      C5     4 C9   C6   N4   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O8   C8A  H8
CONECT      O8     2 C8   HO8
CONECT      C8A    4 C8   C1   N4   H8A
CONECT      C1     4 C8A  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      N4     3 C5   C8A  C3
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H8A    1 C8A
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    HN2             42
HETSYN     HN2 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-tri
HETSYN   2 HN2 hydroxy-indolizidine
HETNAM     HN2 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydro
HETNAM   2 HN2 indolizin-5-yl]ethanone
FORMUL      HN2    C16 H21 N1 O4

RESIDUE   HN3     45
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  C9
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C17  C13
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C9     4 C10  C5   H9   H9A
CONECT      C5     4 C9   C6   N4   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O8   C8A  H8
CONECT      O8     2 C8   HO8
CONECT      C8A    4 C8   C1   N4   H8A
CONECT      C1     4 C8A  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      N4     3 C5   C8A  C3
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H8A    1 C8A
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    HN3             45
HETSYN     HN3 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1
HETSYN   2 HN3 ,2,8-trihydroxy-indolizidine
HETNAM     HN3 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydrox
HETNAM   2 HN3 yoctahydroindolizin-5-yl]ethanone
FORMUL      HN3    C17 H23 N1 O4

RESIDUE   HN4     54
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  C9
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C17  C15
CONECT      C17    4 C14  C18  C19  C20
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C9     4 C10  C5   H9   H9A
CONECT      C5     4 C9   N4   C6   H5
CONECT      N4     3 C5   C3   C8A
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C8A  H1
CONECT      O1     2 C1   HO1
CONECT      C8A    4 N4   C1   C8   H8A
CONECT      C8     4 C8A  O8   C7   H8
CONECT      O8     2 C8   HO8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H8A    1 C8A
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    HN4             54
HETSYN     HN4 (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy
HETSYN   2 HN4 l]-1,2,8-trihydroxy-indolizidine
HETNAM     HN4 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihy
HETNAM   2 HN4 droxyoctahydroindolizin-5-yl]ethanone
FORMUL      HN4    C20 H29 N1 O4

RESIDUE   HN5     55
CONECT      O8     2 C8   HO8
CONECT      C8     4 O8   C8A  C7   H8
CONECT      C8A    4 C8   N4   C1   H8A
CONECT      N4     3 C8A  C3   C5
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C8A  C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 N4   C6   C9   H5
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C17  C13
CONECT      C17    4 C14  C20  C19  C18
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      HO8    1 O8
CONECT      H8     1 C8
CONECT      H8A    1 C8A
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    HN5             55
HETSYN     HN5 (1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,
HETSYN   2 HN5 8-trihydroxy-indolizidine
HETNAM     HN5 (1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy
HETNAM   2 HN5 droindolizine-1,2,8-triol
FORMUL      HN5    C20 H31 N1 O3

RESIDUE   HN6     55
CONECT      O8     2 C8   HO8
CONECT      C8     4 O8   C8A  C7   H8
CONECT      C8A    4 C8   N4   C1   H8A
CONECT      N4     3 C8A  C3   C5
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C8A  C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 N4   C6   C9   H5
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C17  C13
CONECT      C17    4 C14  C20  C19  C18
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      HO8    1 O8
CONECT      H8     1 C8
CONECT      H8A    1 C8A
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    HN6             55
HETSYN     HN6 (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,
HETSYN   2 HN6 8-trihydroxy-indolizidine
HETNAM     HN6 (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahy
HETNAM   2 HN6 droindolizine-1,2,8-triol
FORMUL      HN6    C20 H31 N1 O3

RESIDUE   HN7     54
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  C9
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C17  C15
CONECT      C17    4 C14  C18  C19  C20
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C9     4 C10  C5   H9   H9A
CONECT      C5     4 C9   C6   N4   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   O8   C8A  H8
CONECT      O8     2 C8   HO8
CONECT      N4     3 C5   C3   C8A
CONECT      C3     4 N4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C8A  H1
CONECT      O1     2 C1   HO1
CONECT      C8A    4 C8   N4   C1   H8A
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H8A    1 C8A
END   
HET    HN7             54
HETSYN     HN7 (1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethy
HETSYN   2 HN7 l]-1,2,8-trihydroxy-indolizidine
HETNAM     HN7 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihy
HETNAM   2 HN7 droxyoctahydroindolizin-5-yl]ethanone
FORMUL      HN7    C20 H29 N1 O4

RESIDUE   HNA     28
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C13    3 C3   C14  O13
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  O22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24 HC25
CONECT      O16    1 C16
CONECT      O13    1 C13
CONECT      O1     2 C1   HO1
CONECT      O22    2 C22 HO22
CONECT      N4     3 C4   O4B  O4A
CONECT      O4B    1 N4
CONECT      O4A    1 N4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT     HC25    1 C25
CONECT      HO1    1 O1
CONECT     HO22    1 O22
END   
HET    HNA             28
HETNAM     HNA 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE
FORMUL      HNA    C14 H7 N1 O6

RESIDUE   HNB     29
CONECT      C1     4 C2   O4   O1   H1
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C5   C7   H16  H26
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   H18  H28
CONECT      C9     4 C8   H19  H29  H39
CONECT      O4     2 C1   C4
CONECT      O1     2 C1   HO1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT      H3A    1 C3
END   
HET    HNB             29
HETNAM     HNB (2S,5R)-5-pentyltetrahydrofuran-2-ol
FORMUL      HNB    C9 H18 O2

RESIDUE   HNC     41
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   CAQ
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      OAC    1 CAF
CONECT      OAE    2 CAP HOAE
CONECT      CAF    3 OAC  CAK  HAF
CONECT      CAH    4 CAA  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAL  HAJ HAJA
CONECT      CAK    4 CAF  CAQ  HAK HAKA
CONECT      CAL    4 CAJ  CAP  HAL HALA
CONECT      CAP    4 OAE  CAL  CAQ  HAP
CONECT      CAQ    4 SG   CAK  CAP  HAQ
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HOXT    1 OXT
END   
HET    HNC             41
HETSYN     HNC Cysteine covalently modified with 4-hydroxy-2-nonenal
HETNAM     HNC S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine
FORMUL      HNC    C12 H23 N1 O4 S1

RESIDUE   HND     31
CONECT      C1     4 C2   O11  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O10  H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      O10    2 C4  HO10
CONECT      O11    2 C1  HO11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT     HO10    1 O10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H1     1 C1
CONECT     HO11    1 O11
CONECT      H2A    1 C2
CONECT      H1A    1 C1
CONECT      H3A    1 C3
END   
HET    HND             31
HETNAM     HND (4S)-nonane-1,4-diol
FORMUL      HND    C9 H20 O2

RESIDUE   HNE     27
CONECT      C1     3 C2   O11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O10  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      O10    2 C4   H10
CONECT      O11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H10    1 O10
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H1     1 C1
END   
HET    HNE             27
HETNAM     HNE (2E,4R)-4-HYDROXYNON-2-ENAL
FORMUL      HNE    C9 H16 O2

RESIDUE   HNF     26
CONECT     H15'    1 O1
CONECT      O1     2H15'  C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3  H25'
CONECT      C3     3 C2   C4   H4'
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H1'
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     4 C5   C8  H12' H22'
CONECT      C10    3 C7   C11  H3'
CONECT      C11    3 C10  C12 HO3'
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C8   C12  H3
CONECT      N1     3 C12  O2   O3
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT     H25'    1 C2
CONECT      H4'    1 C3
CONECT      H1'    1 C6
CONECT     H12'    1 C9
CONECT     H22'    1 C9
CONECT      H3'    1 C10
CONECT     HO3'    1 C11
CONECT      H3     1 C13
END   
HET    HNF             26
HETSYN     HNF 2-hydroxy-7-nitrofluorene
HETNAM     HNF 7-nitro-9H-fluoren-2-ol
FORMUL      HNF    C13 H9 N1 O3

RESIDUE   HNH     25
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   H81
CONECT      C7     3 C3   C8   N11
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  H9  H101
CONECT      C10    4 C9   N11  H10 H121
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  H12 H12A H12B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H81    1 O6
CONECT      H9     1 C9
CONECT     H101    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C10
END   
HET    HNH             25
HETSYN     HNH 6-hydroxy-N-Methyl-myosmine
HETNAM     HNH 5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-2-ol
FORMUL      HNH    C10 H12 N2 O1

RESIDUE   HNI     75
CONECT      NI     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 NI   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 NI   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 NI   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 NI   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    HNI             75
HETNAM     HNI PROTOPORPHYRIN IX CONTAINING NI(II)
FORMUL      HNI    C34 H32 N4 Ni1 O4

RESIDUE   HNK     27
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C3   C8   N11  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  H12 H12A H12B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HO6    1 O6
END   
HET    HNK             27
HETSYN     HNK 6-hydroxy-D-nicotine
HETNAM     HNK 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol
FORMUL      HNK    C10 H14 N2 O1

RESIDUE   HNL     27
CONECT      N1     2 C4   C6
CONECT      C2     3 C3   C5   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 N1   C3   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   H16
CONECT      C7     4 C3   C8   N11  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  H12 H12A H12B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 O6
END   
HET    HNL             27
HETSYN     HNL 6-hydroxy-L-nicotine
HETNAM     HNL 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol
FORMUL      HNL    C10 H14 N2 O1

RESIDUE   HNM     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   H14
CONECT      C7     3 C3   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  H12 H12A H12B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 O6
END   
HET    HNM             28
HETNAM     HNM 1-(6-hydroxypyridin-3-yl)-4-(methylamino)butan-1-one
FORMUL      HNM    C10 H14 N2 O2

RESIDUE   HNP     30
CONECT      C1     4 C2   O2   H11  H12
CONECT      C2     4 C1   C5   O5   H2
CONECT      C3     4 C4   C7   N1   O5
CONECT      C4     4 C3   C5   O7   H4
CONECT      C5     4 C2   C4   O6   H5
CONECT      C6     3 N1   N2   O9
CONECT      C7     3 C3   N2   O8
CONECT      N1     3 C3   C6   HN1
CONECT      N2     3 C6   C7   HN2
CONECT      O1     1 P1
CONECT      O2     2 C1   P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     2 C2   C3
CONECT      O6     2 C5   HO6
CONECT      O7     2 C4   HO7
CONECT      O8     1 C7
CONECT      O9     1 C6
CONECT      P1     4 O1   O2   O3   O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN2    1 N2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    HNP             30
HETNAM     HNP HYDANTOCIDIN-5'-MONOPHOSPHATE
FORMUL      HNP    C7 H11 N2 O9 P1

RESIDUE   HNQ     20
CONECT      C1     3 N1   C2   C9
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C5   C6
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C4   HO3
CONECT      C4     3 C3   O3   C5
CONECT      C5     3 N2   C4   C9
CONECT      C6     3 N2   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C5   C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    HNQ             20
HETSYN     HNQ NITROXOLINE
HETNAM     HNQ 5-nitroquinolin-8-ol
FORMUL      HNQ    C9 H6 N2 O3

RESIDUE   HNR     44
CONECT      CAW    4 CAX HAW1 HAW2 HAW3
CONECT      CAX    4 CAW  CAV HAX1 HAX2
CONECT      CAV    4 CAX  CAU HAV1 HAV2
CONECT      CAU    4 CAV  NAQ HAU1 HAU2
CONECT      NAQ    3 CAU  CAR  CAP
CONECT      CAR    3 NAQ  NAS  CAI
CONECT      NAS    3 CAR HAS1 HAS2
CONECT      CAP    3 NAQ  OAO  NAG
CONECT      OAO    1 CAP
CONECT      NAG    3 CAP  CAH  HAG
CONECT      CAH    3 NAG  OAA  CAI
CONECT      OAA    1 CAH
CONECT      CAI    3 CAR  CAH  NAJ
CONECT      NAJ    3 CAI  CAB  SAK
CONECT      CAB    4 NAJ HAB1 HAB2 HAB3
CONECT      SAK    4 NAJ  OAT  OAC  CAL
CONECT      OAT    1 SAK
CONECT      OAC    1 SAK
CONECT      CAL    3 SAK  CAM  CAD
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAF  HAN
CONECT      CAF    3 CAN  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAL  CAE  HAD
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 NAS
CONECT     HAS2    1 NAS
CONECT      HAG    1 NAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAN    1 CAN
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
END   
HET    HNR             44
HETNAM     HNR N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDI
HETNAM   2 HNR N-5-YL)-N-METHYL-BENZENESULFONAMIDE
FORMUL      HNR    C15 H20 N4 O4 S1

RESIDUE   HNT     27
CONECT      C1     4 C2   C8A  H11  H12
CONECT      C2     4 C1   C22  N41  H2
CONECT      O2     1 N1
CONECT      C4     4 C4A  N41 H41A  H42
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      O22    2 C22  H22
CONECT      C22    4 C2   O22 H221 H222
CONECT      C8A    3 C1   C8   C4A
CONECT      N1     3 O2   C6   O3
CONECT      O3     1 N1
CONECT      C4A    3 C4   C5   C8A
CONECT      N41    3 C2   C4   H41
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H22    1 O22
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H41    1 N41
END   
HET    HNT             27
HETSYN     HNT 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLI
HETSYN   2 HNT NE
HETNAM     HNT [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHAN
HETNAM   2 HNT OL
FORMUL      HNT    C10 H12 N2 O3

RESIDUE   HNV     43
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H61C H62C
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1   C8  H71C H72C
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  O7   C12
CONECT      O7     2 C13  C16
CONECT      C16    4 O7  H161 H162 H163
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H6     1 O6
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    HNV             43
HETNAM     HNV 3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranosi
HETNAM   2 HNV de
FORMUL      HNV    C16 H20 O7

RESIDUE   HNW     40
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H61C H62C
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      O7     2 C7   HD
CONECT      C7     4 O7   C8  H71C H72C
CONECT      C8     2 C7   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  O1   C12
CONECT      O1     2 C13  C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H6     1 O6
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      HD     1 O7
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    HNW             40
HETNAM     HNW D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL
FORMUL      HNW    C15 H18 O7

RESIDUE    HO      1
END   
HET    HO               1
HETNAM     HO  HOLMIUM ATOM
FORMUL      HO     Ho1

RESIDUE   HO2     53
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  O21  C12  H13
CONECT      O21    2 C13 HO21
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C09  H10
CONECT      C09    3 C10  C08  H09
CONECT      C08    4 C09  C07  H08 H08A
CONECT      C07    4 C08  C06  H07 H07A
CONECT      C06    4 C07  C05  H06 H06A
CONECT      C05    4 C06  C04  H05 H05A
CONECT      C04    4 C05  C03  H04 H04A
CONECT      C03    4 C04  C02  H03 H03A
CONECT      C02    4 C03  C01  H02 H02A
CONECT      C01    3 C02  O20  O19
CONECT      O20    1 C01
CONECT      O19    2 C01 HO19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO21    1 O21
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H09    1 C09
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HO19    1 O19
END   
HET    HO2             53
HETNAM     HO2 (9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
FORMUL      HO2    C18 H32 O3

RESIDUE   HO3      1
END   
HET    HO3              1
HETNAM     HO3 HOLMIUM (III) ATOM
FORMUL      HO3    Ho1 3+

RESIDUE   HO6     24
CONECT      C1     3 C2   C6   CL
CONECT      N1     2 N2   C8
CONECT      O1     1 C9
CONECT      S1     2 C4   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N1   S2
CONECT      O2     2 C9   HO2
CONECT      S2     2 N2   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S1   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 S1   S2   C8
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 O1   O2   C8
CONECT      CL     4 C1   HL   HLA  HLB
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HLB    1 CL
END   
HET    HO6             24
HETSYN     HO6 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1, 2, 3-thiadiaz
HETSYN   2 HO6 ole
HETNAM     HO6 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carbox
HETNAM   2 HO6 ylic acid
FORMUL      HO6    C10 H8 N2 O2 S2

RESIDUE   HOA      5
CONECT      N      3 O    HN1  HN2
CONECT      O      2 N    HO
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
END   
HET    HOA              5
HETNAM     HOA HYDROXYAMINE
FORMUL      HOA    H3 N1 O1

RESIDUE   HOB    109
CONECT      P      4 O5'  OP1  OP2  O9
CONECT      O1     2 C2   C1'
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   C10  C14  H9
CONECT      C1'    4 O1   C2'  O4'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    4 C11  C13  C15  C19
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C16    3 C11  C17  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C12  C18  C20  H19
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  C27
CONECT      C23    4 C18  C22  C25  H23
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    4 C23  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C22  C26  C28  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H30    1 C30
CONECT     H10A    1 C10
CONECT     H20A    1 C20
CONECT     H30A    1 C30
CONECT      H1'    1 C1'
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     H21A    1 C21
CONECT     H31A    1 C31
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H2'A    1 C2'
CONECT      H2     1 C2
CONECT      H32    1 C32
CONECT      H2A    1 C2
CONECT     H32A    1 C32
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H3'    1 C3'
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H3A    1 C3
CONECT     H13A    1 C13
CONECT      H33    1 C33
CONECT      H4'    1 C4'
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT      H4A    1 C4
CONECT     H14A    1 C14
CONECT     H24A    1 C24
CONECT     H34A    1 C34
CONECT     H24B    1 C24
CONECT     H34B    1 C34
CONECT     H5'A    1 C5'
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT     H15A    1 C15
CONECT     H25A    1 C25
CONECT     H35A    1 C35
CONECT     H15B    1 C15
CONECT     H35B    1 C35
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HO3'    1 O3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      O9     1 P
END   
HET    HOB            109
HETNAM     HOB (3alpha,8alpha,14beta,17alpha)-cholest-5-en-3-yl {3-[(2
HETNAM   2 HOB -deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)oxy]
HETNAM   3 HOB propyl}carbamate
FORMUL      HOB    C36 H62 N1 O9 P1

RESIDUE   HOC     27
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   C6   H71  H72
CONECT      OH     2 C2   HOH
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 OH   C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C7   C5   H61  H62
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HOH    1 OH
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1A    1 O1A
END   
HET    HOC             27
HETNAM     HOC (2S)-2-HYDROXYOCTANOIC ACID
FORMUL      HOC    C8 H16 O3

RESIDUE   HOE     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C3   N1   N2
CONECT      C8     3 C9   C13  N1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  N2
CONECT      C14    3 C10  N3   N4
CONECT      C15    3 C16  C20  N3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  N4
CONECT      C21    4 C22  N5  H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      C23    4 C24  N6  H231 H232
CONECT      C24    4 C23  N5  H241 H242
CONECT      C25    4 N6  H251 H252 H253
CONECT      N1     3 C7   C8   HN1
CONECT      N2     2 C7   C13
CONECT      N3     3 C14  C15  HN3
CONECT      N4     2 C14  C20
CONECT      N5     3 C17  C21  C24
CONECT      N6     4 C22  C23  C25  HN6
CONECT      O1     2 C6   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      HO1    1 O1
END   
HET    HOE             57
HETSYN     HOE HOECHST 33258
HETNAM     HOE 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI
HETNAM   2 HOE -BENZIMIDAZOLE
FORMUL      HOE    C25 H25 N6 O1 1+

RESIDUE   HOH      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    HOH              3
HETNAM     HOH WATER
FORMUL      HOH    H2 O1

RESIDUE   HOL    109
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  O4'  O1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      O1     2 C1'  C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   H5
CONECT      C6     3 N5   O8   O7
CONECT      O8     2 C6   C9
CONECT      C9     4 O8   C14  C10  H9
CONECT      C14    4 C9   C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11  C19  C15
CONECT      C11    3 C12  C10  C16
CONECT      C10    4 C9   C11 H101 H102
CONECT      C16    3 C11  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C12  C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C27  C24
CONECT      C23    4 C18  C22  C25  H23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26  C28  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C24    4 C22 H241 H242 H243
CONECT      C15    4 C12 H151 H152 H153
CONECT      O7     1 C6
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    HOL            109
HETNAM     HOL ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA
HETNAM   2 HOL -D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE
FORMUL      HOL    C36 H62 N1 O9 P1

RESIDUE   HOM     28
CONECT      CA     3 CA2  CA9  CB
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA3    3 CA4  CA8  OA3
CONECT      CA4    3 CA3  CA5 HA41
CONECT      CA5    3 CA4  CA6  OA4
CONECT      CA6    3 CA5  CA7 HA61
CONECT      CA7    3 CA6  CA8 HA71
CONECT      CA8    3 CA3  CA7  CA9
CONECT      CA9    3 CA   CA8  CB8
CONECT      CB     4 CA   CB7  HB1  HB2
CONECT      CB7    4 CB   OA1 HB71 HB72
CONECT      CB8    4 CA9 HB81 HB82 HB83
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA3
CONECT      OA4    2 CA5 HO41
CONECT      OA1    2 CB7 HO11
CONECT     HA41    1 CA4
CONECT     HA61    1 CA6
CONECT     HA71    1 CA7
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB83    1 CB8
CONECT     HO41    1 OA4
CONECT     HO11    1 OA1
END   
HET    HOM             28
HETNAM     HOM 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN
FORMUL      HOM    C12 H12 O4

RESIDUE   HOP     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C4   C12  C8   H7
CONECT      C12    4 C7   C11 H121 H122
CONECT      C11    4 C12  C10  O19  H11
CONECT      C10    4 C11  C9   C13  H10
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C11  HO9
CONECT      C20    3 C16  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  HN2
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  HO8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO9    1 O19
CONECT      HN2    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO8    1 O28
END   
HET    HOP             55
HETSYN     HOP OXY-COPE-HAPTEN
HETNAM     HOP (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANO
HETNAM   2 HOP L
FORMUL      HOP    C23 H27 N1 O4

RESIDUE   HOQ     37
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     4 C1   C21  C3   H2
CONECT      C21    4 C2   O22  C9   C10
CONECT      O22    2 C21  HOM
CONECT      C3     4 C2   S4   N7   H3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C8   N7   H6
CONECT      C8     3 C6   O81  O82
CONECT      O81    1 C8
CONECT      O82    2 C8   HO
CONECT      N7     3 C3   C6   HN7
CONECT      C9     4 C21  H91  H92  H93
CONECT      C10    4 C21 H101 H102 H103
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      HOM    1 O22
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H6     1 C6
CONECT      HO     1 O82
CONECT      HN7    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    HOQ             37
HETNAM     HOQ (1R)-2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETH
HETNAM   2 HOQ YL-THIAZOLIDINE-4-CARBOXYLIC ACID
FORMUL      HOQ    C11 H19 N1 O5 S1

RESIDUE   HOS    100
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C22    4 C23  C2   H22 H22A
CONECT      C2     4 C22  C24  O1   C3
CONECT      C24    4 C2   H24 H24A H24B
CONECT      O1     2 C2   C1
CONECT      C1     3 O1   C13  C12
CONECT      C13    3 C1   C9   H13
CONECT      C12    3 C1   O5   C11
CONECT      O5     2 C12  HO5
CONECT      C11    3 C12  CL1  C10
CONECT      CL1    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C13  C10  C8
CONECT      C8     4 C9   O4   C7   H8
CONECT      O4     2 C8   HO4
CONECT      C7     4 C8   N6   C6   H7
CONECT      N6     3 C7   C28  HN6
CONECT      C28    4 N6   H28 H28A H28B
CONECT      C6     3 C7   O3   N2
CONECT      O3     1 C6
CONECT      N2     3 C6   C5   HN2
CONECT      C5     4 N2   C25  C4   H5
CONECT      C25    3 C5   C27  C26
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    3 C25  H26 H26A
CONECT      C4     3 C5   O2   N1
CONECT      O2     1 C4
CONECT      N1     3 C4   C3   HN1
CONECT      C3     4 C2   N1   C14  H3
CONECT      C14    3 C3   O6   N3
CONECT      O6     1 C14
CONECT      N3     3 C14  C29  C15
CONECT      C29    4 N3   C30  H29 H29A
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C15  H31
CONECT      C15    4 N3   C31  C16  H15
CONECT      C16    3 C15  O7   N4
CONECT      O7     1 C16
CONECT      N4     3 C16  C17  HN4
CONECT      C17    3 N4   C32  C18
CONECT      C32    3 C17  C35  C33
CONECT      C35    4 C32  H35 H35A H35B
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C18    3 C17  O8   N5
CONECT      O8     1 C18
CONECT      N5     3 C18  C19  HN5
CONECT      C19    3 N5   C36  C20
CONECT      C36    3 C19  O9   O10
CONECT      O9     1 C36
CONECT      O10    2 C36 HO10
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O11  O12
CONECT      O11    2 C21 HO11
CONECT      O12    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      HN6    1 N6
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      HN5    1 N5
CONECT     HO10    1 O10
CONECT      H20    1 C20
CONECT     HO11    1 O11
END   
HET    HOS            100
HETNAM     HOS Phomopsin A
FORMUL      HOS    C36 H45 Cl1 N6 O12

RESIDUE   HOX     25
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      N      3 CA   HN   HNA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 NZ   CE1  CE2
CONECT      NZ     3 CZ   HNZ HNZA
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    HOX             25
HETNAM     HOX 4-amino-L-phenylalanine
FORMUL      HOX    C9 H12 N2 O2

RESIDUE   HOZ     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   N1   H1   H2
CONECT      N1     3 C   HN11 HN12
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    HOZ             21
HETNAM     HOZ (4S)-4,5-DIAMINOPENTANOIC ACID
FORMUL      HOZ    C5 H12 N2 O2

RESIDUE   HP0     55
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   H31
CONECT      C2     4 C1   N    C3   H3
CONECT      N      3 C2   H    H2
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      N2     3 C10  C11  C20
CONECT      C10    4 C1   N2   H12  H13
CONECT      C11    4 N2   C    C13  H14
CONECT      C      3 C11  O    OXT
CONECT      O      1 C
CONECT      C13    4 C11  C14  H15  H16
CONECT      C14    4 C13  C15  C19  H17
CONECT      C15    4 C14  C16  H18  H19
CONECT      C16    4 C15  C17  H20  H21
CONECT      C17    4 C16  C18  H22  H23
CONECT      C18    4 C17  C19  H24  H25
CONECT      C19    4 C14  C18  C20  H26
CONECT      C20    4 N2   C19  H27  H28
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H31    1 O1
CONECT      H3     1 C2
CONECT      H      1 N
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H20    1 C16
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    HP0             55
HETNAM     HP0 (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl
HETNAM   2 HP0 ]decahydroisoquinoline-3-carboxylic acid
FORMUL      HP0    C20 H30 N2 O3

RESIDUE   HP1     88
CONECT      C      3 C2   C32  N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31  H32  H33
CONECT      C4     3 C5   C32  N
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      C32    3 C    C4   O6
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      O6     1 C32
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     3 C20  C21  C22
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    HP1             88
HETSYN     HP1 IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-D
HETSYN   2 HP1 IMETHYLAMINO PROPYLAMIDE
HETNAM     HP1 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE
FORMUL      HP1    C31 H40 N11 O6 1+

RESIDUE   HP2     89
CONECT      N1     3 C6   C5   HN1
CONECT      C1     3 C6   C10  O6
CONECT      C8     3 N3   C6   H8
CONECT      N3     3 C8   C9   C10
CONECT      C6     3 N1   C1   C8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   N3   C11
CONECT      C11    3 C10  O2   N4
CONECT      O2     1 C11
CONECT      N4     3 C11  C12  HN4
CONECT      C12    3 N4   C13  C14
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      N5     3 C14  C15  C16
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  N5   C23
CONECT      C23    3 C16  O3   N11
CONECT      O3     1 C23
CONECT      N7     3 C21  C22  C20
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C20    4 N7   C19 H201 H202
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C20  C18 H191 H192
CONECT      N6     3 C18  C31  HN6
CONECT      C3     4 N    H31 H32A  H33
CONECT      N      3 C3   C2   C4
CONECT      C2     3 N    C    H2
CONECT      N8     3 C    C24  HN8
CONECT      C      3 C2   N8   C32
CONECT      C32    3 C    C4   H32
CONECT      C4     3 N    C32  C5
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C28    4 N9  H281 H282 H283
CONECT      N9     3 C28  C27  C25
CONECT      C27    3 N9   C26  H27
CONECT      C26    3 C27  N10  H26
CONECT      N10    2 C26  C25
CONECT      C25    3 N9   N10  C24
CONECT      C24    3 N8   C25  O4
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      C31    3 N6   O5   C30
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  N11 H291 H292
CONECT      N11    3 C23  C29  H11
CONECT      O6     2 C1   HO6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT      H32    1 C32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 N11
CONECT      HO6    1 O6
END   
HET    HP2             89
HETSYN     HP2 IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-D
HETSYN   2 HP2 IMETHYLAMINO PROPYLAMIDE
HETNAM     HP2 HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      HP2    C31 H41 N11 O6

RESIDUE   HP3     13
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    HP3             13
HETNAM     HP3 2,3-PROPANDIOL
FORMUL      HP3    C3 H8 O2

RESIDUE   HP6     23
CONECT      C20    4 C21 H201 H202 H203
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    HP6             23
HETNAM     HP6 HEPTANE
FORMUL      HP6    C7 H16

RESIDUE   HP7     65
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5C
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O'P    1 C6'
CONECT      O'Q    2 C6' HO'Q
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PA   C5C
CONECT      C6'    3 O'P  O'Q  C5'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO'Q    1 O'Q
CONECT      H1'    1 C1'
CONECT      H1C    1 C1C
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4C    1 C4C
CONECT      H5'    1 C5'
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      HN3    1 N3
END   
HET    HP7             65
HETNAM     HP7 (2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-
HETNAM   2 HP7 dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-
HETNAM   3 HP7 hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihyd
HETNAM   4 HP7 roxy-oxane-2-carboxylic acid
FORMUL      HP7    C17 H25 N3 O18 P2

RESIDUE   HP8     51
CONECT      S      4 O5'  NHS  OS1  OS2
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      O9     1 C21
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C1S    3 C21  C2S  C6S
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C21    3 O9   C1S  NHS
CONECT      C2S    3 C1S  O2S  C3S
CONECT      O2S    2 C2S HO2S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3S    3 C2S  O3S  C4S
CONECT      O3S    2 C3S HO3S
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4S    3 C3S  C5S  H4S
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 S    C5'
CONECT      C5S    3 C4S  C6S  H5S
CONECT      C6S    3 C1S  C5S  H6S
CONECT      NHS    3 S    C21 HNHS
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HO2S    1 O2S
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HO3S    1 O3S
CONECT      H4'    1 C4'
CONECT      H4S    1 C4S
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5S    1 C5S
CONECT      H6S    1 C6S
CONECT     HNHS    1 NHS
END   
HET    HP8             51
HETSYN     HP8 5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine
HETNAM     HP8 5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosin
HETNAM   2 HP8 e
FORMUL      HP8    C17 H18 N6 O9 S1

RESIDUE   HPA     14
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    HPA             14
HETNAM     HPA HYPOXANTHINE
FORMUL      HPA    C5 H4 N4 O1

RESIDUE   HPB     27
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C1'  H41  H42
CONECT      C1'    3 C4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O2     2 C2   HO2
CONECT      N3     3 C3  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    HPB             27
HETNAM     HPB 2-HYDROXY-3-AMINO-4-PHENYL BUTANE
FORMUL      HPB    C10 H15 N1 O1

RESIDUE   HPC     25
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CH
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CH     4 C   HCH1 HCH2 HCH3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HCH1    1 CH
CONECT     HCH2    1 CH
CONECT     HCH3    1 CH
END   
HET    HPC             25
HETNAM     HPC 3-AMINO-4-PHENYL-BUTAN-2-ONE
FORMUL      HPC    C10 H13 N1 O1

RESIDUE   HPD     26
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O5'    2 P    C5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O4'    2 C4' HO'4
CONECT      O3'    2 C3' HO'3
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1' HO'1
CONECT      C3'    4 O3'  C4'  C2'  H3'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO'4    1 O4'
CONECT     HO'3    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HO'1    1 O1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
END   
HET    HPD             26
HETSYN     HPD OPEN FORM OF 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
HETNAM     HPD 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      HPD    C5 H13 O7 P1

RESIDUE   HPE     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    HPE             26
HETNAM     HPE HOMOPHENYLALANINE
FORMUL      HPE    C10 H13 N1 O2

RESIDUE   HPF     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     4 N8   C10  O17  H9
CONECT      C10    4 C9   C11  O18  H10
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H14
CONECT      O15    2 P13  H15
CONECT      O16    1 P13
CONECT      O17    2 C9   H17
CONECT      O18    2 C10  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
xxCONECT      H15    1 O15
CONECT      H17    1 O17
CONECT      H18    1 O18
END   
HET    HPF             32
HETNAM     HPF 1-[(2-HYDROXYLPHENYL)AMINO]3-GLYCEROLPHOSPHATE
FORMUL      HPF    C9 H14 N1 O7 P1

RESIDUE   HPG     13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    HPG             13
HETNAM     HPG HYDROXYPROPYLOXY GROUP
FORMUL      HPG    C3 H8 O2

RESIDUE   HPH     25
CONECT      C      4 O    CA   OXT  HC
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HC     1 C
CONECT      HXT    1 OXT
END   
HET    HPH             25
HETSYN     HPH (2S)-2-amino-3-phenylpropane-1,1-diol
HETNAM     HPH (2S)-2-amino-3-phenylpropane-1,1-diol
FORMUL      HPH    C9 H13 N1 O2

RESIDUE   HPI     59
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C04  C08 H071 H072
CONECT      C08    4 C07  N09  C22  H08
CONECT      N09    3 C08  C10  H09
CONECT      C10    4 N09  C11  C19  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C10  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  H21
CONECT      C22    3 C08  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C26  C29  H25
CONECT      C26    3 C25  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26 H281 H282
CONECT      C29    4 C25  C30 H291 H292
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30  H31
CONECT      O32    1 C30
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT      H09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 O21
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 O31
END   
HET    HPI             59
HETNAM     HPI N-(1-CARBOXY-3-PHENYLPROPYL)PHENYLALANYL-ALPHA-ASPARAGI
HETNAM   2 HPI NE
FORMUL      HPI    C23 H27 N3 O6

RESIDUE   HPJ     49
CONECT      C4     4 C5   C3   H1   H2
CONECT      C14    3 C10  C13  C15
CONECT      C5     4 C4   N6   H3   H4
CONECT      C11    3 C9   N6   N12
CONECT      C7     3 C8   N6   H5
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C11  C8   C10
CONECT      C10    3 C14  C9   H7
CONECT      C13    3 C14  N12  H8
CONECT      C3     4 C4   O2   H9   H10
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C3   C1
CONECT      N6     3 C5   C11  C7
CONECT      N12    2 C11  C13
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C15  C23  H14
CONECT      N17    3 C15  O18  C20
CONECT      O18    2 N17  H15
CONECT      C20    3 N17  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  C23  H16
CONECT      C23    3 C16  C22  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  C27  H18
CONECT      C27    3 C26  C28  H19
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C24  C28  H21
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C16
CONECT      H15    1 O18
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C28
CONECT      H21    1 C29
END   
HET    HPJ             49
HETNAM     HPJ 1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyrid
HETNAM   2 HPJ in-5-yl]-4-phenylpyridin-2(1H)-one
FORMUL      HPJ    C22 H21 N3 O3

RESIDUE   HPK     25
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    4 CA6  CA4 HA51 HA52
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    1 CA2
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    1 CA1
CONECT      OA1    1 CA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
END   
HET    HPK             25
HETNAM     HPK (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
FORMUL      HPK    C12 H9 O4 1-

RESIDUE   HPL     27
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C12  H51  H52
CONECT      C6     4 C1   H61  H62  H63
CONECT      C12    4 C5   N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O16  H14
CONECT      O16    1 C14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT      H14    1 C14
END   
HET    HPL             27
HETSYN     HPL N-HEPTYLFORMAMIDE
HETNAM     HPL HEPTYLFORMAMIDE
FORMUL      HPL    C8 H17 N1 O1

RESIDUE   HPM     70
CONECT      C1     4 C2   N6  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   N6  H5C1 H5C2
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   O39  H8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  O37
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  N17
CONECT      C16    3 C11  C15  H16
CONECT      N17    2 C15  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 C14  N19  N21
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  N28
CONECT      N26    2 C25  C27
CONECT      C27    3 C22  N26  H27
CONECT      N28    3 C25  C29  H28
CONECT      C29    3 N28  C30  O36
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O36    1 C29
CONECT      O37    2 C12  C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      O39    2 C8   H39
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 O39
END   
HET    HPM             70
HETNAM     HPM N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6
HETNAM   2 HPM -METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE
FORMUL      HPM    C28 H31 N7 O4

RESIDUE   HPN     24
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    HPN             24
HETNAM     HPN HEPTANAMIDE
FORMUL      HPN    C7 H15 N1 O1

RESIDUE   HPO     27
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   O1
CONECT      C7     4 C6   P1   H71  H72
CONECT      O1     1 C6
CONECT      P1     4 C7   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    HPO             27
HETNAM     HPO 2-OXOHEPTYLPHOSPHONIC ACID
FORMUL      HPO    C7 H15 O4 P1

RESIDUE   HPP     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
END   
HET    HPP             22
HETNAM     HPP HYDROXYPHENYL PROPIONIC ACID
FORMUL      HPP    C9 H10 O3

RESIDUE   HPQ     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   CE1  CE2
CONECT      CE1    3 CD   CZ1  HE1
CONECT      CE2    3 CD   CZ2  HE2
CONECT      CZ1    3 CE1  CH   HZ1
CONECT      CZ2    3 CE2  CH   HZ2
CONECT      CH     3 CZ1  CZ2  HH1
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HH1    1 CH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    HPQ             28
HETNAM     HPQ HOMOPHENYLALANINYLMETHANE
FORMUL      HPQ    C11 H15 N1 O1

RESIDUE   HPR     33
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     4 N7   N9   H81  H82
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    HPR             33
HETNAM     HPR 6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOSIDE
FORMUL      HPR    C10 H14 N4 O5

RESIDUE   HPS     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   H6
CONECT      O12    2 C5   P13
CONECT      P13    4 O12  O14  O15  O16
CONECT      O14    2 P13  H14
CONECT      O15    2 P13  H15
CONECT      O16    1 P13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
xxCONECT      H14    1 O14
xxCONECT      H15    1 O15
END   
HET    HPS             18
HETSYN     HPS PHENYLPHOSPHATE
HETNAM     HPS PHENYL DIHYDROGEN PHOSPHATE
FORMUL      HPS    C6 H7 O4 P1

RESIDUE   HPT     25
CONECT      O2     1 C2
CONECT      C3     3 C4   C5   C2
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 C3   N1   C11
CONECT      C1     3 N1   N2   O1
CONECT      N1     3 C5   C1   H1
CONECT      C2     3 O2   C3   N2
CONECT      N2     3 C1   C2   H2
CONECT      O1     1 C1
CONECT      O3     2 C13  H3
CONECT      C11    4 C5   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 O3   C12 H132 H131
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 O3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
END   
HET    HPT             25
HETNAM     HPT 6-HYDROXYPROPYLTHYMINE
FORMUL      HPT    C8 H12 N2 O3

RESIDUE   HPU     41
CONECT      C14    3 C13  C21  H1
CONECT      C11    3 C10  C12  H2
CONECT      C7     3 C8   C9   N5
CONECT      C8     3 C7   C12  H3
CONECT      C9     3 C7   C10  H4
CONECT      C10    3 C11  C9   H5
CONECT      C12    3 C11  C8   C13
CONECT      C13    3 C14  C12  N15
CONECT      C1     4 S2   H6   H7   H8
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C7   S2   H9
CONECT      N15    3 C13  O16  C18
CONECT      O16    2 N15  H10
CONECT      C18    3 N15  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  H11
CONECT      C21    3 C14  C20  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H12
CONECT      C24    3 C23  C25  H13
CONECT      C25    3 C24  C26  H14
CONECT      C26    3 C25  C27  H15
CONECT      C27    3 C22  C26  H16
CONECT      H1     1 C14
CONECT      H2     1 C11
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C10
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N5
CONECT      H10    1 O16
CONECT      H11    1 C20
CONECT      H12    1 C23
CONECT      H13    1 C24
CONECT      H14    1 C25
CONECT      H15    1 C26
CONECT      H16    1 C27
END   
HET    HPU             41
HETNAM     HPU N-[3-(1-hydroxy-6-oxo-4-phenyl-1,6-dihydropyridin-2-yl)
HETNAM   2 HPU phenyl]methanesulfonamide
FORMUL      HPU    C18 H16 N2 O4 S1

RESIDUE   HPV     16
CONECT      C2     3 C3   O3   C1
CONECT      O4P    2 P   HO4P
CONECT      P      4 O4P  O2P  O3P  O1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O1P    2 P    C3
CONECT      C3     4 C2   O1P  H3   H3A
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
xxCONECT     HO4P    1 O4P
xxCONECT     HO2P    1 O2P
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
END   
HET    HPV             16
HETSYN     HPV Hydroxypyruvic acid phosphate
HETNAM     HPV 2-oxo-3-(phosphonooxy)propanoic acid
FORMUL      HPV    C3 H5 O7 P1

RESIDUE   HPW     49
CONECT      C14    4 S13  H1   H2   H3
CONECT      C7     3 C8   C9   N5
CONECT      C8     3 C7   C18  H4
CONECT      C9     3 C7   C10  H5
CONECT      C10    3 C9   N11  C17
CONECT      C1     4 S2   H6   H7   H8
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 C7   S2   H9
CONECT      N11    3 C10  S13  H10
CONECT      S13    4 C14  N11  O15  O16
CONECT      O15    1 S13
CONECT      O16    1 S13
CONECT      C17    3 C10  C18  H11
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C18  C20  N21
CONECT      C20    3 C19  C27  H12
CONECT      N21    3 C19  O22  C24
CONECT      O22    2 N21  H13
CONECT      C24    3 N21  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  H14
CONECT      C27    3 C20  C26  C28
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H15
CONECT      C30    3 C29  C31  H16
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C31  C33  H18
CONECT      C33    3 C28  C32  H19
CONECT      H1     1 C14
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 N5
CONECT      H10    1 N11
CONECT      H11    1 C17
CONECT      H12    1 C20
CONECT      H13    1 O22
CONECT      H14    1 C26
CONECT      H15    1 C29
CONECT      H16    1 C30
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
END   
HET    HPW             49
HETNAM     HPW N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl
HETNAM   2 HPW )-5-methanesulfonylamino-phenyl]-methanesulfonamide
FORMUL      HPW    C19 H19 N3 O6 S2

RESIDUE   HPX     26
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  H1
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2  HA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    2 CA1  HA2
CONECT      OA1    1 CA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      H1     1 CA3
CONECT      HA3    1 OA3
CONECT      HA2    1 OA2
END   
HET    HPX             26
HETNAM     HPX (2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPX    C12 H10 O4

RESIDUE   HPY     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    HPY             14
HETNAM     HPY 4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE
FORMUL      HPY    C4 H6 N2 O2

RESIDUE   HPZ     26
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB6  CB2  CA6
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CA6    3 CB1  OA4  CA5
CONECT      OA4    1 CA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  OA3  CA1
CONECT      OA3    2 CA2 HOA3
CONECT      CA1    3 CA2  OA2  OA1
CONECT      OA2    1 CA1
CONECT      OA1    2 CA1 HOA1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT     HOA3    1 OA3
CONECT     HOA1    1 OA1
END   
HET    HPZ             26
HETNAM     HPZ (2E,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID
FORMUL      HPZ    C12 H10 O4

RESIDUE    HQ     40
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    3 C5   C9   N1
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C11
CONECT      N1     3 C10  C2   O1
CONECT      O4     2 C4   HO4
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O1     1 N1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    HQ              40
HETNAM     HQ  2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM
FORMUL      HQ     C16 H21 N1 O2

RESIDUE   HQ2     35
CONECT      NAA    2 CAH  CAL
CONECT      NAB    3 CAK  CAN  CAQ
CONECT      NAC    3 CAO  CAP HNAC
CONECT      CAD    3 CAE  CAI  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAM
CONECT      CAG    3 CAF  CAH  CAJ
CONECT      CAH    3 NAA  CAG  CAI
CONECT      CAI    3 CAD  CAH  OAR
CONECT      CAJ    3 CAG  CAK  HAJ
CONECT      CAK    3 NAB  CAJ  CAL
CONECT      CAL    3 NAA  CAK  HAL
CONECT      CAM    3 CAF  OAS  OAT
CONECT      CAN    4 NAB  CAO  HAN HANA
CONECT      CAO    4 NAC  CAN  HAO HAOA
CONECT      CAP    4 NAC  CAQ  HAP HAPA
CONECT      CAQ    4 NAB  CAP  HAQ HAQA
CONECT      OAR    2 CAI HOAR
CONECT      OAS    1 CAM
CONECT      OAT    2 CAM HOAT
CONECT     HNAC    1 NAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAT    1 OAT
END   
HET    HQ2             35
HETNAM     HQ2 8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
FORMUL      HQ2    C14 H15 N3 O3

RESIDUE   HQ6     34
CONECT      O9     1 C9
CONECT      C9     3 O9   C10  N2
CONECT      C10    4 C9  H101 H102 H103
CONECT      N2     3 C9   C5   H2
CONECT      C5     4 N2   C6   C4   H5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C6   HA
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HB
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   C8   N1   HD
CONECT      C8     4 C2   O8  H81C H82C
CONECT      O8     2 C8   H8
CONECT      N1     3 C2   C7   H1
CONECT      C7     4 C6   N1  H71C H72C
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HA     1 O6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HB     1 O4
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      HD     1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H1     1 N1
CONECT      H8     1 O8
END   
HET    HQ6             34
HETNAM     HQ6 N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)a
HETNAM   2 HQ6 zepan-4-yl]acetamide
FORMUL      HQ6    C9 H18 N2 O5

RESIDUE   HQ9     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1' H21C H22C
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    1 C3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    4 C1'  C5'  O6'  H6'
CONECT      O6'    2 C6' H6'A
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 O1
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 O6'
END   
HET    HQ9             20
HETNAM     HQ9 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)e
HETNAM   2 HQ9 thanoic acid
FORMUL      HQ9    C8 H8 O4

RESIDUE   HQA     29
CONECT      OXT    2 C   HOXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    C03  HA
CONECT      N      3 CA   HN   HNA
CONECT      C03    4 CA   C04  H03 H03A
CONECT      C04    3 C03  C05  C14
CONECT      C05    3 C04  N06  H05
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  C13
CONECT      C08    3 C07  O09  C10
CONECT      O09    2 C08 HO09
CONECT      C10    3 C08  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C07  C12  C14
CONECT      C14    3 C04  C13  H14
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H05    1 C05
CONECT     HO09    1 O09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    HQA             29
HETNAM     HQA 3-(8-hydroxyquinolin-3-yl)-L-alanine
FORMUL      HQA    C12 H12 N2 O3

RESIDUE   HQC     59
CONECT      O33    1 C20
CONECT      C20    3 O33  C17  H20
CONECT      C17    4 C20  C9   N1   H17
CONECT      C9     4 C17  C11  H91  H92
CONECT      C11    3 C9   O32  O29
CONECT      O32    1 C11
CONECT      O29    2 C11  H29
CONECT      N1     3 C17  C19  HN1
CONECT      C19    3 N1   O30  C10
CONECT      O30    1 C19
CONECT      C10    4 C19  C14  C12  H10
CONECT      C14    3 C10  S35  C5
CONECT      S35    2 C14  C7
CONECT      C7     3 S35  C15  H7
CONECT      C15    3 C7   C5   H15
CONECT      C5     3 C14  C15  H5
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C6  H131 H132
CONECT      C6     4 C13  C16  H61  H62
CONECT      C16    4 C6   N3  H161 H162
CONECT      N3     3 C16  C8   HN3
CONECT      C8     3 N3   O31  C18
CONECT      O31    1 C8
CONECT      C18    3 C8   N2   C24
CONECT      N2     2 C18  C21
CONECT      C24    3 C18  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C4   C21
CONECT      C4     3 C22  C27  H4
CONECT      C21    3 N2   C22  C25
CONECT      C25    3 C21  O28  C26
CONECT      O28    2 C25  H28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C4   C26  H27
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H29    1 O29
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN3    1 N3
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H4     1 C4
CONECT      H28    1 O28
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    HQC             59
HETNAM     HQC 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHE
HETNAM   2 HQC N-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID
FORMUL      HQC    C24 H25 N3 O6 S1

RESIDUE   HQD     22
CONECT      N1     3 C2   C9   H1N
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C10  O13
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C      4 C2   HC1  HC2  HC3
CONECT      O3     2 C3   H3
CONECT      O13    1 C4
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT      H3     1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1N    1 N1
END   
HET    HQD             22
HETNAM     HQD 3-HYDROXY-2-METHYLQUINOLIN-4(1H)-ONE
FORMUL      HQD    C10 H9 N1 O2

RESIDUE   HQE     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 O6
END   
HET    HQE             14
HETNAM     HQE benzene-1,4-diol
FORMUL      HQE    C6 H6 O2

RESIDUE   HQI     25
CONECT      N1     3 CAK  CAM  HN1
CONECT      N2     2 CAE  CAO
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAK
CONECT      OAC    2 CAL HOAC
CONECT      CAD    3 CAE  CAH  HAD
CONECT      CAE    3 N2   CAD  HAE
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAK    3 N1   CAA  OAB
CONECT      CAL    3 OAC  CAF  CAO
CONECT      CAM    3 N1   CAG  CAN
CONECT      CAN    3 CAH  CAM  CAO
CONECT      CAO    3 N2   CAL  CAN
CONECT      HN1    1 N1
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    HQI             25
HETSYN     HQI 8-hydroxyquinoline
HETNAM     HQI N-(8-hydroxyquinolin-5-yl)acetamide
FORMUL      HQI    C11 H10 N2 O2

RESIDUE   HQL     55
CONECT      C1     3 C2   C22  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C21
CONECT      C5     4 C4   O1   C15  H5
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8   C9   C13
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  N2   N5
CONECT      N2     3 C12  N3   HN1
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   N5
CONECT      N5     2 C12  N4
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C6   C13 H141 H142
CONECT      C15    3 C5   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C4   C22  H21
CONECT      C22    3 C1   C21  H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN1    1 N2
END   
HET    HQL             55
HETSYN     HQL HQL-79
HETNAM     HQL 4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERI
HETNAM   2 HQL DINE
FORMUL      HQL    C22 H27 N5 O1

RESIDUE   HQN     15
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C3   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 O1   C2   C4
CONECT      O3     2 C6   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O3   C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    HQN             15
HETNAM     HQN benzene-1,2,4-triol
FORMUL      HQN    C6 H6 O3

RESIDUE   HQO     40
CONECT      C1     3 O1   C2   C10
CONECT      O1     2 C1  HO11
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N1   C11
CONECT      N1     3 C3   O4   C5
CONECT      O4     1 N1
CONECT      C5     3 N1   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C13 H111 H112
CONECT      C12    4 C13  C14 H121 H122
CONECT      C13    4 C11  C12 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     HO11    1 O1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    HQO             40
HETSYN     HQO 2-HEPTYL-1-OXY-QUINOLIN-4-OL
HETNAM     HQO 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE
FORMUL      HQO    C16 H21 N1 O2

RESIDUE   HQP     45
CONECT      CAL    4 CAM  CBB HAL1 HAL2
CONECT      CAM    4 CAL  CBB HAM1 HAM2
CONECT      CBB    4 CAL  CAM  CAX  HBB
CONECT      CAX    3 CBB  CAK  NAS
CONECT      CAK    3 CAX  CAV  HAK
CONECT      NAS    3 CAX  NAN  HAS
CONECT      NAN    2 NAS  CAV
CONECT      CAV    3 CAK  NAN  NAR
CONECT      NAR    3 CAV  C6   HAR
CONECT      C6     3 NAR  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAJ  C4
CONECT      CAJ    3 C5   CAD  HAJ
CONECT      CAD    3 CAJ  CAC  HAD
CONECT      CAC    3 CAD  CAI  HAC
CONECT      CAI    3 CAC  C4   HAI
CONECT      C4     3 C5   CAI  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NAQ
CONECT      NAQ    2 C2   CAU
CONECT      CAU    3 NAQ  CAG  CAH
CONECT      CAG    3 CAU  CAE  HAG
CONECT      CAE    3 CAG  CAT  HAE
CONECT      CAT    4 CAE  CAB  CAF  HAT
CONECT      CAB    2 CAT  NAA
CONECT      NAA    1 CAB
CONECT      CAF    3 CAT  CAH  HAF
CONECT      CAH    3 CAU  CAF  HAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HBB    1 CBB
CONECT      HAK    1 CAK
CONECT      HAS    1 NAS
CONECT      HAR    1 NAR
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAT    1 CAT
END   
HET    HQP             45
HETNAM     HQP 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-
HETNAM   2 HQP 2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE
FORMUL      HQP    C21 H17 N7

RESIDUE   HQQ     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   C7   C8
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O11    2 C11  C14
CONECT      C14    3 O11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    HQQ             37
HETNAM     HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE
FORMUL      HQQ    C17 H14 N2 O4

RESIDUE   HQU     21
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    HQU             21
HETNAM     HQU 3-HYDROXYQUINALDIC ACID
FORMUL      HQU    C10 H7 N1 O3

RESIDUE   HQY     18
CONECT      OAA    2 CAJ HOAA
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  NAH  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAI  CAK  HAG
CONECT      NAH    2 CAE  CAM
CONECT      CAI    3 CAG  CAL  HAI
CONECT      CAJ    3 OAA  CAK  CAM
CONECT      CAK    3 CAG  CAJ  HAK
CONECT      CAL    3 CAF  CAI  CAM
CONECT      CAM    3 NAH  CAJ  CAL
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
END   
HET    HQY             18
HETSYN     HQY 8-hydroxyquinoline
HETNAM     HQY quinolin-8-ol
FORMUL      HQY    C9 H7 N1 O1

RESIDUE   HQZ     22
CONECT      OAA    1 SAP
CONECT      SAP    4 OAA  OAB  CAL  NAM
CONECT      OAB    1 SAP
CONECT      CAL    4 SAP HAL1 HAL2 HAL3
CONECT      NAM    3 SAP  CAK  HAM
CONECT      CAK    4 NAM  CAJ  B    HAK
CONECT      CAJ    4 CAK HAJ1 HAJ2 HAJ3
CONECT      B      4 CAK  OAC  OAD  OXT
CONECT      OAC    2 B    HAC
CONECT      OAD    2 B    HAD
CONECT      OXT    2 B    HXT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAM    1 NAM
CONECT      HAK    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAC    1 OAC
CONECT      HAD    1 OAD
CONECT      HXT    1 OXT
END   
HET    HQZ             22
HETNAM     HQZ trihydroxy{(1S)-1-[(methylsulfonyl)amino]ethyl}borate(1
HETNAM   2 HQZ -)
FORMUL      HQZ    C3 H11 B1 N1 O5 S1 1-

RESIDUE   HR1     74
CONECT      N1     3 C6   C2   C12
CONECT      C4     3 C26  C23  H4
CONECT      C5     3 C1   C27  C12
CONECT      C6     4 N1   C13  C14  H6
CONECT      C7     4 C8   C12  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C10    4 C9   C11 H101 H102
CONECT      C13    4 C6  H131 H132 H133
CONECT      C15    3 C30  C18  H15
CONECT      C17    3 C20  C29  H17
CONECT      C20    3 C17  C26  N2
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C4   C20  H26
CONECT      C28    3 C22  C19  H28
CONECT      O1     1 C3
CONECT      C3     3 O1   C2   N2
CONECT      C2     3 N1   C3   C1
CONECT      C14    4 C6  H141 H142 H143
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C16    3 C31  C19  N2
CONECT      C19    3 C28  C16  H19
CONECT      N2     3 C20  C3   C16
CONECT      C23    3 C4   C29  H23
CONECT      C29    3 C17  C23  H29
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      C18    3 C15  C27  H18
CONECT      F1     1 C30
CONECT      C12    3 N1   C5   C7
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36 H351 H352
CONECT      C36    3 C35  O7   O6
CONECT      O7     2 C36  HO7
CONECT      O6     1 C36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HO7    1 O7
END   
HET    HR1             74
HETNAM     HR1 (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENY
HETNAM   2 HR1 L-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYD
HETNAM   3 HR1 ROXYHEPTANOIC ACID
FORMUL      HR1    C33 H33 F1 N2 O5

RESIDUE   HR2     73
CONECT      N1     3 C10  C3   C1
CONECT      C4     3 C5   C6   C1
CONECT      C5     3 C4   C9   C3
CONECT      C6     4 C4   C2   H61  H62
CONECT      C7     3 C15  F1   C18
CONECT      C8     3 C15  C9   H8
CONECT      C10    4 N1   C12  C11  H10
CONECT      C13    3 N15  O14  C1
CONECT      C15    3 C7   C8   H15
CONECT      C17    3 C28  N15  C32
CONECT      C20    4 C21  C19 H201 H202
CONECT      C21    4 C20  C22  O33  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C24    4 C23  C25 H241 H242
CONECT      C28    3 C17  C29  H28
CONECT      F1     1 C7
CONECT      C9     3 C5   C8   C14
CONECT      C14    3 C9   C18  H14
CONECT      C18    3 C7   C14  H18
CONECT      C3     3 N1   C5   C19
CONECT      C19    4 C20  C3  H191 H192
CONECT      O33    2 C21 HO33
CONECT      C23    4 C22  C24  O34  H23
CONECT      O34    2 C23 HO34
CONECT      C25    3 C24  O27  O26
CONECT      O27    1 C25
CONECT      O26    2 C25 HO26
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C2     4 C6   C16 H21A  H22
CONECT      C16    4 C2   N15 H161 H162
CONECT      N15    3 C13  C17  C16
CONECT      O14    1 C13
CONECT      C1     3 N1   C4   C13
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C17  C31  H32
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO34    1 O34
CONECT     HO26    1 O26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    HR2             73
HETNAM     HR2 (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENY
HETNAM   2 HR2 L-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-D
HETNAM   3 HR2 IHYDROXYHEPTANOIC ACID
FORMUL      HR2    C30 H35 F1 N2 O5

RESIDUE   HR7     29
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     2 CE   CH
CONECT      CH     3 NZ   NH2  NH1
CONECT      NH2    3 CH  HH21 HH22
CONECT      NH1    3 CH  HH11 HH12
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 CB   C    HA   HA2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HA     1 CA
CONECT      HA2    1 CA
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HXT    1 OXT
END   
HET    HR7             29
HETSYN     HR7 BETA-HOMOARGININE
HETNAM     HR7 (3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid
FORMUL      HR7    C7 H16 N4 O2

RESIDUE   HRB     52
CONECT      CP5    4 CP4 HP51 HP52 HP53
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    4 CP4  CP2 HP31 HP32
CONECT      CP2    4 CP3  CP1 HP21 HP22
CONECT      CP1    4 CP2  C5  HP11 HP12
CONECT      C5     4 CP1  O1   C4   H5
CONECT      O1     2 C5   C2
CONECT      C2     4 O1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C5   C3   NE2  H4
CONECT      NE2    3 C4   CD2  CE1
CONECT      CD2    3 NE2  CG   HD2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    2 CE1  CG
CONECT      CG     3 CD2  ND1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   CA1  HN
CONECT      CA1    3 N    CA2  OA1
CONECT      CA2    4 CA1 HA21 HA22 HA23
CONECT      OA1    1 CA1
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP53    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
END   
HET    HRB             52
HETNAM     HRB N-ACETYL-1-[(2R,3S,5R)-5-HYDROXY-2-PENTYLTETRAHYDROFURA
HETNAM   2 HRB N-3-YL]-L-HISTIDINE
FORMUL      HRB    C17 H27 N3 O5

RESIDUE   HRC     34
CONECT      O1     1 S
CONECT      S      4 O1   O2   C9   N
CONECT      O2     1 S
CONECT      C9     3 S    C14  C10
CONECT      C14    3 C9   C13  H1
CONECT      C13    3 C14  C12  H2
CONECT      C12    3 C13  C11  H3
CONECT      C11    3 C12  C10  H4
CONECT      C10    3 C9   C11  H5
CONECT      N      3 S    C1   H6
CONECT      C1     3 N    C6   C2
CONECT      C6     3 C1   C7   C5
CONECT      C7     4 C6   H7   H8   H9
CONECT      C2     3 C1   C8   C3
CONECT      C8     4 C2   H10  H11  H12
CONECT      C3     3 C2   C4   H13
CONECT      C4     3 C3   O3   C5
CONECT      O3     2 C4   H14
CONECT      C5     3 C6   C4   H15
CONECT      H1     1 C14
CONECT      H2     1 C13
CONECT      H3     1 C12
CONECT      H4     1 C11
CONECT      H5     1 C10
CONECT      H6     1 N
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C3
CONECT      H14    1 O3
CONECT      H15    1 C5
END   
HET    HRC             34
HETNAM     HRC N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
FORMUL      HRC    C14 H15 N1 O3 S1

RESIDUE   HRD     30
CONECT      N1     2 C4   C3
CONECT      N3     3 C4   C6  H121
CONECT      C4     3 N1   N3   N2
CONECT      C5     4 N2   H5   H5A  H9
CONECT      C6     3 N3   C7   C3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1   C9
CONECT      C10    3 N4   N5   N6
CONECT      C1     3 C8   C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C6   C2
CONECT      N2     3 C4   C5   H10
CONECT      C9     3 C8   O1   N4
CONECT      O1     1 C9
CONECT      N4     3 C10  C9   H13
CONECT      N5     3 C10  C11 H111
CONECT      C11    4 N5   H11 H11A  H12
CONECT      N6     2 C10  C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C5
CONECT      H10    1 N2
CONECT     H111    1 N5
CONECT      H12    1 C11
CONECT      H13    1 N4
CONECT     H121    1 N3
END   
HET    HRD             30
HETNAM     HRD 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quina
HETNAM   2 HRD zolin-8-one
FORMUL      HRD    C11 H12 N6 O1

RESIDUE   HRG     29
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG'  HB1  HB2
CONECT      CG     4 CG'  CD   HG1  HG2
CONECT      CG'    4 CB   CG  HG'1 HG'2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HG'1    1 CG'
CONECT     HG'2    1 CG'
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HXT    1 OXT
END   
HET    HRG             29
HETNAM     HRG L-HOMOARGININE
FORMUL      HRG    C7 H16 N4 O2

RESIDUE   HRI     20
CONECT      CZ     4 CH1  CH2  CL   HCZ
CONECT      CH1    4 CZ   CF1 HCH1 HCH2
CONECT      CF1    4 CH1  CI1  CI2 HCF1
CONECT      CI1    4 CF1 HI11 HI12 HI13
CONECT      CI2    4 CF1 HI21 HI22 HI23
CONECT      CH2    3 CZ   OF2  OF3
CONECT      OF2    1 CH2
CONECT      OF3    2 CH2 HOF3
CONECT      CL     1 CZ
CONECT      HCZ    1 CZ
CONECT     HCH1    1 CH1
CONECT     HCH2    1 CH1
CONECT     HCF1    1 CF1
CONECT     HI11    1 CI1
CONECT     HI12    1 CI1
CONECT     HI13    1 CI1
CONECT     HI21    1 CI2
CONECT     HI22    1 CI2
CONECT     HI23    1 CI2
CONECT     HOF3    1 OF3
END   
HET    HRI             20
HETNAM     HRI ALPHA-CHLOROISOCAPROIC ACID
FORMUL      HRI    C6 H11 Cl1 O2

RESIDUE   HRM     28
CONECT      CAB    4 CAL HAB1 HAB2 HAB3
CONECT      CAL    3 CAB  NAH  CAP
CONECT      NAH    2 CAL  CAC
CONECT      CAC    3 NAH  CAE  HAC
CONECT      CAE    3 CAC  CAO  HAE
CONECT      CAO    3 CAE  CAP  CAN
CONECT      CAP    3 CAL  CAO  NAI
CONECT      NAI    3 CAP  CAM HNAI
CONECT      CAM    3 NAI  CAG  CAN
CONECT      CAG    3 CAM  CAK  HAG
CONECT      CAN    3 CAO  CAM  CAF
CONECT      CAF    3 CAN  CAD  HAF
CONECT      CAD    3 CAF  CAK  HAD
CONECT      CAK    3 CAG  CAD  OAJ
CONECT      OAJ    2 CAK  CAA
CONECT      CAA    4 OAJ HAA1 HAA2 HAA3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HNAI    1 NAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    HRM             28
HETSYN     HRM 7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL, HARMINE
HETNAM     HRM 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE
FORMUL      HRM    C13 H12 N2 O1

RESIDUE   HRO     15
CONECT      OAA    2 CAH  H1
CONECT      CAH    3 OAA  OAD  CAI
CONECT      OAD    1 CAH
CONECT      CAI    3 CAH  CAJ  NAF
CONECT      CAJ    3 CAI  CL   CAL
CONECT      CL     1 CAJ
CONECT      CAL    3 CAJ  OAC  NAG
CONECT      OAC    1 CAL
CONECT      NAG    3 CAL  CAK  H3
CONECT      CAK    3 NAG  OAB  NAF
CONECT      OAB    1 CAK
CONECT      NAF    3 CAI  CAK  H2
CONECT      H1     1 OAA
CONECT      H3     1 NAG
CONECT      H2     1 NAF
END   
HET    HRO             15
HETSYN     HRO 5-Chloroorotic acid
HETNAM     HRO 5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbo
HETNAM   2 HRO xylic acid
FORMUL      HRO    C5 H3 Cl1 N2 O4

RESIDUE   HRP     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  OX
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OX     2 CZ3  HOX
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HE3    1 CE3
CONECT      HOX    1 OX
CONECT      HXT    1 OXT
END   
HET    HRP             28
HETNAM     HRP 5-HYDROXY-L-TRYPTOPHAN
FORMUL      HRP    C11 H12 N2 O3

RESIDUE   HS1     38
CONECT      N1     3 C11  C8   S1
CONECT      C2     3 C4   C1   H2
CONECT      N2     2 C9   O5
CONECT      C4     3 C2   O3   C7
CONECT      C5     3 C3   C7   H5
CONECT      C6     4 C8   O6   C12  H6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 C4   C10
CONECT      O4     2 C12  HO4
CONECT      O7     1 C9
CONECT      C9     3 N2   O7   C11
CONECT      O5     1 N2
CONECT      C11    4 N1   C9   H11 H11A
CONECT      C8     4 N1   C6   H8   H8A
CONECT      O6     2 C6   HO6
CONECT      C12    4 C6   O4   H12 H12A
CONECT      S1     4 N1   O1   O2   C3
CONECT      C3     3 C5   S1   C1
CONECT      C7     3 C4   C5   H7
CONECT      C10    4 O3   H10 H10A H10B
CONECT      C1     3 C2   C3   H1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO6    1 O6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H1     1 C1
END   
HET    HS1             38
HETSYN     HS1 (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-ox
HETSYN   2 HS1 oethyl)benzenesulfonamide
HETNAM     HS1 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl
HETNAM   2 HS1 -amino]-N-oxo-ethanamide
FORMUL      HS1    C12 H16 N2 O7 S1

RESIDUE   HS2     47
CONECT      O35    2 C27 HO35
CONECT      C27    3 O35  O34  C19
CONECT      O34    1 C27
CONECT      C19    3 C27  C24  O13
CONECT      C24    3 C19  C17  H24
CONECT      C17    4 C24  O25  C12  H17
CONECT      O25    2 C17 HO25
CONECT      C12    4 C17  O18  C13  H12
CONECT      O18    2 C12 HO18
CONECT      C13    4 C12  O13  O3   H13
CONECT      O13    2 C19  C13
CONECT      O3     2 C13  C1
CONECT      C1     4 O3   C4   C2   H1
CONECT      C4     4 C1   O9   C3   H4
CONECT      O9     2 C4   HO9
CONECT      C3     4 C4   N14  C10  H3
CONECT      N14    3 C3   C7  HN14
CONECT      C7     3 N14  C8   O7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O7     1 C7
CONECT      C10    4 C3   O15  O5   H10
CONECT      O15    2 C10 HO15
CONECT      O5     2 C10  C2
CONECT      C2     4 C1   O5   C6   H2
CONECT      C6     4 C2   O11  H6   H6A
CONECT      O11    2 C6  HO11
CONECT     HO35    1 O35
CONECT      H24    1 C24
CONECT      H17    1 C17
CONECT     HO25    1 O25
CONECT      H12    1 C12
CONECT     HO18    1 O18
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT      H3     1 C3
CONECT     HN14    1 N14
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     HO15    1 O15
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HO11    1 O11
END   
HET    HS2             47
HETNAM     HS2 2-(acetylamino)-2-deoxy-4-O-(4-deoxy-alpha-L-threo-hex-
HETNAM   2 HS2 4-enopyranuronosyl)-alpha-D-glucopyranose
FORMUL      HS2    C14 H21 N1 O11

RESIDUE   HS3     31
CONECT      O3     1 C8
CONECT      C8     3 O3   N1   C9
CONECT      N1     2 C8   O6
CONECT      O6     1 N1
CONECT      C9     4 C8   C7   N2   H9
CONECT      C7     4 C9   O4   H7   H7A
CONECT      O4     2 C7   HO4
CONECT      N2     3 C9   S1   HN2
CONECT      S1     4 N2   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 S1   C6   C1
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C2   O5
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   H1
CONECT      O5     2 C4   C10
CONECT      C10    4 O5   H10 H10A H10B
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO4    1 O4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    HS3             31
HETSYN     HS3 (R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxyb
HETSYN   2 HS3 enzenesulfonamide
HETNAM     HS3 (2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo
HETNAM   2 HS3 -propanamide
FORMUL      HS3    C10 H12 N2 O6 S1

RESIDUE   HS4     33
CONECT      O4     1 S1
CONECT      S1     4 O4   O3   N1   C13
CONECT      O3     1 S1
CONECT      N1     3 S1   C12  HN1
CONECT      C12    4 N1   C14  H12 H12A
CONECT      C14    3 C12  O1   N2
CONECT      O1     1 C14
CONECT      N2     2 C14  O2
CONECT      O2     1 N2
CONECT      C13    3 S1   C10  C11
CONECT      C10    3 C13  C5   H10
CONECT      C5     3 C10  C2   H5
CONECT      C11    3 C13  C8   H11
CONECT      C8     3 C11  C2   H8
CONECT      C2     3 C5   C8   C1
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   C7   H4
CONECT      C7     3 C4   C9   H7
CONECT      C9     3 C7   C6   H9
CONECT      C6     3 C9   C3   H6
CONECT      C3     3 C1   C6   H3
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H3     1 C3
END   
HET    HS4             33
HETSYN     HS4 N-(2-nitroso-2-oxoethyl)biphenyl-4-sulfonamide
HETNAM     HS4 N-oxo-2-[(4-phenylphenyl)sulfonylamino]ethanamide
FORMUL      HS4    C14 H12 N2 O4 S1

RESIDUE   HS5     30
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   N2   C3
CONECT      O4     1 S1
CONECT      N2     3 S1   C10  C8
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C9     3 C10  O3   N1
CONECT      O3     1 C9
CONECT      N1     2 C9   O2
CONECT      O2     1 N1
CONECT      C8     4 N2   C6   H8   H8A
CONECT      C6     4 C8   O1   H6   H6A
CONECT      O1     2 C6   HO1
CONECT      C3     3 S1   C5   C1
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C4   H7
CONECT      C4     3 C7   F1   C2
CONECT      F1     1 C4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   H1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    HS5             30
HETSYN     HS5 4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)ben
HETSYN   2 HS5 zenesulfonamide
HETNAM     HS5 2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-ox
HETNAM   2 HS5 o-ethanamide
FORMUL      HS5    C10 H11 F1 N2 O5 S1

RESIDUE   HS6     23
CONECT      O4     1 S1
CONECT      S1     4 O4   O3   N1   C3
CONECT      O3     1 S1
CONECT      N1     3 S1   C6   HN1
CONECT      C6     4 N1   C8   H6   H6A
CONECT      C8     3 C6   O2   N2
CONECT      O2     1 C8
CONECT      N2     2 C8   O1
CONECT      O1     1 N2
CONECT      C3     3 S1   C1   C5
CONECT      C1     3 C3   C2   H1
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C4   H7
CONECT      C4     3 C7   F1   C2
CONECT      F1     1 C4
CONECT      C2     3 C1   C4   H2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
END   
HET    HS6             23
HETSYN     HS6 4-fluoro-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
HETNAM     HS6 2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethanamide
FORMUL      HS6    C8 H7 F1 N2 O4 S1

RESIDUE   HS7     23
CONECT      O3     1 C7
CONECT      C7     3 O3   N2   C8
CONECT      N2     2 C7   O4
CONECT      O4     1 N2
CONECT      C8     4 C7   N1   H8   H8A
CONECT      N1     3 C8   S1   HN1
CONECT      S1     4 N1   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 S1   C1   C6
CONECT      C1     3 C3   C2   H1
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C1   C4   H2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    HS7             23
HETSYN     HS7 N-(2-nitroso-2-oxoethyl)benzenesulfonamide
HETNAM     HS7 N-oxo-2-(phenylsulfonylamino)ethanamide
FORMUL      HS7    C8 H8 N2 O4 S1

RESIDUE   HS8     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CE1  CD2  S
CONECT      CD2    3 CG   NE2  HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O3     1 S
CONECT      S      4 NE2  O3   O1   O2
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
CONECT      HD1    1 ND1
CONECT      HE1    1 CE1
END   
HET    HS8             25
HETNAM     HS8 3-(1-sulfo-1H-imidazol-3-ium-4-yl)-L-alanine
FORMUL      HS8    C6 H10 N3 O5 S1 1+

RESIDUE   HS9     24
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      NXT    3 C   HXT1 HXT2
CONECT      CM     4 N   HM1C HM2C HM3C
CONECT      HA     1 CA
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
CONECT      H      1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    HS9             24
HETSYN     HS9 N-METHYL-L-HISTIDINAMIDE
HETNAM     HS9 N-ALPHA-METHYL-L-HISTIDINAMIDE
FORMUL      HS9    C7 H12 N4 O1

RESIDUE   HSA     26
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C      4 OP4  CA   H41  H42
CONECT      OP4    2 C    P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H41    1 C
CONECT      H42    1 C
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    HSA             26
HETNAM     HSA PHOSPHORIC ACID MONO-[2-AMINO-3-(3H-IMIDAZOL-4-YL)-PROP
HETNAM   2 HSA YL]ESTER
FORMUL      HSA    C6 H12 N3 O4 P1

RESIDUE   HSC    110
CONECT      C1     3 O1   C2   S1P
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A H8AA
CONECT      O8A    1 P3B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H1B    1 C1B
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT     H8AA    1 C8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    HSC            110
HETNAM     HSC (S)-3-HYDROXYDECANOYL-COA
FORMUL      HSC    C31 H50 N7 O18 P3 S1 4-

RESIDUE   HSD     25
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   C7   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   O1   H5   H6
CONECT      O1     2 C4   H7
CONECT      C5     4 C3   O2   C6   H8
CONECT      O2     2 C5   H9
CONECT      C6     4 C5   O3   C7   H10
CONECT      O3     2 C6   H11
CONECT      C7     4 C1   C6   O4   H12
CONECT      O4     2 C7   H13
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 O1
CONECT      H8     1 C5
CONECT      H9     1 O2
CONECT      H10    1 C6
CONECT      H11    1 O3
CONECT      H12    1 C7
CONECT      H13    1 O4
END   
HET    HSD             25
HETNAM     HSD (1S,2S,3R,6R)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1
HETNAM   2 HSD ,2,3-triol
FORMUL      HSD    C7 H13 N1 O4

RESIDUE   HSE     17
CONECT      NA     3 C1   HN1  HN2
CONECT      C1     4 NA   C2   C3   H1
CONECT      C2     3 C1   O1   O2
CONECT      C3     4 C1   C4   H31  H32
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   HO3
CONECT      HN1    1 NA
CONECT      HN2    1 NA
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
END   
HET    HSE             17
HETNAM     HSE L-HOMOSERINE
FORMUL      HSE    C4 H9 N1 O3

RESIDUE   HSF     53
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 C1   O1S  O2S  F
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      F      1 S1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    HSF             53
HETNAM     HSF 1-HEXADECYLSULFONYL FLUORIDE
FORMUL      HSF    C16 H33 F1 O2 S1

RESIDUE   HSG     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   O1   H16  H17
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   O2   C14  H18
CONECT      O2     2 C9   C10
CONECT      C10    4 O2   C11  C12  H19
CONECT      C11    4 C10  O3   H20  H21
CONECT      O3     2 C11  H22
CONECT      C12    4 C10  O4   C13  H23
CONECT      O4     2 C12  H24
CONECT      C13    4 C12  O5   C14  H25
CONECT      O5     2 C13  H26
CONECT      C14    4 C9   C13  O6   H27
CONECT      O6     2 C14  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 O3
CONECT      H23    1 C12
CONECT      H24    1 O4
CONECT      H25    1 C13
CONECT      H26    1 O5
CONECT      H27    1 C14
CONECT      H28    1 O6
END   
HET    HSG             48
HETNAM     HSG octyl alpha-L-altropyranoside
FORMUL      HSG    C14 H28 O6

RESIDUE   HSH     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   H6   H7
CONECT      C4     4 C3   C5   H8   H9
CONECT      C5     4 C4   C6   H10  H11
CONECT      C6     4 C5   C7   H12  H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     4 C7   O1   H16  H17
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   O2   C14  H18
CONECT      O2     2 C9   C10
CONECT      C10    4 O2   C11  C12  H19
CONECT      C11    4 C10  O3   H20  H21
CONECT      O3     2 C11  H22
CONECT      C12    4 C10  O4   C13  H23
CONECT      O4     2 C12  H24
CONECT      C13    4 C12  O5   C14  H25
CONECT      O5     2 C13  H26
CONECT      C14    4 C9   C13  O6   H27
CONECT      O6     2 C14  H28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C8
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 O3
CONECT      H23    1 C12
CONECT      H24    1 O4
CONECT      H25    1 C13
CONECT      H26    1 O5
CONECT      H27    1 C14
CONECT      H28    1 O6
END   
HET    HSH             48
HETNAM     HSH octyl beta-D-galactopyranoside
FORMUL      HSH    C14 H28 O6

RESIDUE   HSI     53
CONECT      C60    4 C56 H601 H602 H603
CONECT      C56    4 C60  C52 H561 H562
CONECT      C52    4 C56  C48 H521 H522
CONECT      C48    4 C52  C44 H481 H482
CONECT      C44    4 C48  C40 H441 H442
CONECT      C40    4 C44  C9  H401 H402
CONECT      C9     4 C40  C5   C11  H9
CONECT      C5     4 C9   C3   H51  H52
CONECT      C3     3 C5   O1   O4
CONECT      O1     2 C3   HO1
CONECT      O4     1 C3
CONECT      C11    3 C9   O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C21
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  C25  C19
CONECT      C25    2 C18  C26
CONECT      C26    2 C25  C27
CONECT      C27    3 C26  C28  C35
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  CL1  C33
CONECT      CL1    1 C32
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C27  C33  H35
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C13  C19  H21
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H9     1 C9
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    HSI             53
HETSYN     HSI (4-(4-(2-(4-CHLOROPHENYL)ETHYNYL)PHENYL))-3-HEXYL-4-OXO
HETSYN   2 HSI BUTANOIC ACID
HETNAM     HSI (3R)-3-{4-[(4-CHLOROPHENYL)ETHYNYL]BENZOYL}NONANOIC ACI
HETNAM   2 HSI D
FORMUL      HSI    C24 H25 Cl1 O3

RESIDUE   HSL     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   OD   HG2  HG3
CONECT      OD     2 C    CG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    HSL             14
HETNAM     HSL HOMOSERINE LACTONE
FORMUL      HSL    C4 H7 N1 O2

RESIDUE   HSM     17
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
END   
HET    HSM             17
HETNAM     HSM HISTAMINE
FORMUL      HSM    C5 H9 N3

RESIDUE   HSO     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      H      1 C
END   
HET    HSO             20
HETNAM     HSO HISTIDINOL
FORMUL      HSO    C6 H10 N3 O1 1+

RESIDUE   HSP     32
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 S1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   O4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C3   HO4
CONECT      S1     3 O3   C2   C7
CONECT      C7     4 S1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   P1  H101 H102
CONECT      P1     4 O1   O2   C10  O5
CONECT      O5     1 P1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    HSP             32
HETNAM     HSP 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
FORMUL      HSP    C10 H15 O5 P1 S1

RESIDUE   HSQ     30
CONECT      C1     4 C2   O5   O61  H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O61    2 C1   H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H15    1 O61
END   
HET    HSQ             30
HETNAM     HSQ 2-(acetylamino)-2-deoxy-alpha-L-idopyranose
FORMUL      HSQ    C8 H15 N1 O6

RESIDUE   HSR     30
CONECT      C1     4 C2   O5   H11  O61
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H16  H26
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H18  H28  H38
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H11    1 C1
CONECT      O61    2 C1   H15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H38    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H15    1 O61
END   
HET    HSR             30
HETNAM     HSR 2-(acetylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      HSR    C8 H15 N1 O6

RESIDUE   HSS     54
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N11    3 CE1  CG  HN11
CONECT      CE1    3 N11  N12  HE1
CONECT      N12    2 CE1  CD2
CONECT      CD2    3 N12  CG   HD2
CONECT      CG     3 N11  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N1S
CONECT      O      1 C
CONECT      N1S    3 C    S   HN1S
CONECT      S      4 N1S  O2S  O3S  O5'
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      H8     1 C8
CONECT     HN11    1 N11
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HN1S    1 N1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    HSS             54
HETSYN     HSS 5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE
HETNAM     HSS 5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE
FORMUL      HSS    C16 H21 N9 O7 S1

RESIDUE   HST     45
CONECT      N1     3 N2   CB1  HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   CB2
CONECT      CB1    3 N1   CB2  S
CONECT      CB2    3 N3   CB1  CB3
CONECT      CB3    3 CB2  O1   O2
CONECT      O1     1 CB3
CONECT      O2     2 CB3  HO2
CONECT      S      2 CB1  C6
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 S    C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    HST             45
HETNAM     HST 4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE
FORMUL      HST    C14 H25 N3 O2 S1

RESIDUE   HSU     20
CONECT      O5'    2 C5'  H8
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  O5   H1'
CONECT     HO3'    1 O3'
CONECT     HO2'    1 O2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      O5     2 C1'  H10
CONECT      H8     1 O5'
CONECT      H1'    1 C1'
CONECT      H10    1 O5
END   
HET    HSU             20
HETNAM     HSU beta-D-ribofuranose
FORMUL      HSU    C5 H10 O5

RESIDUE   HSW     10
CONECT      O3     2 N2   HO3
CONECT      N2     3 O3   S1   HN2
CONECT      S1     4 N2   O2   O1   N1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    HSW             10
HETNAM     HSW N-hydroxysulfamide
FORMUL      HSW    H4 N2 O3 S1

RESIDUE   HSX     25
CONECT      C1'    4 O1'  C2'  O1   H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'  HO2X
CONECT      O3X    2 P'  HO3X
CONECT      O1     2 C1'  HO1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2X    1 O2X
xxCONECT     HO3X    1 O3X
CONECT      HO1    1 O1
END   
HET    HSX             25
HETNAM     HSX 5-O-phosphono-alpha-D-ribofuranose
FORMUL      HSX    C5 H11 O8 P1

RESIDUE   HSY     20
CONECT      C5     4 C4   O5   O51  H5
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O5   H1   H1A
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O5     2 C5   C1
CONECT      O51    2 C5   H10
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H10    1 O51
END   
HET    HSY             20
HETNAM     HSY alpha-L-xylopyranose
FORMUL      HSY    C5 H10 O5

RESIDUE   HSZ     20
CONECT      C1     4 C2   O5   H1   H1A
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H4   O4
CONECT      C5     4 C4   O5   O51  H5
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      O4     2 C4   H9
CONECT      O51    2 C5   H10
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H9     1 O4
CONECT      H10    1 O51
END   
HET    HSZ             20
HETNAM     HSZ beta-D-xylopyranose
FORMUL      HSZ    C5 H10 O5

RESIDUE    HT     56
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C4     3 C3   C5   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N5
CONECT      C20    3 C15  C19  H20
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H253 H252 H251
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
END   
HET    HT              56
HETSYN     HT  HOECHST 33258
HETNAM     HT  2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI
HETNAM   2 HT  -BENZIMIDAZOLE
FORMUL      HT     C25 H24 N6 O1

RESIDUE   HT1     62
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N5
CONECT      C20    3 C15  C19  H20
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H251 H252 H253
CONECT      C26    4 O1   C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    HT1             62
HETSYN     HT1 HOECHST 33342
HETNAM     HT1 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-
HETNAM   2 HT1 BENZIMIDAZOLE
FORMUL      HT1    C27 H28 N6 O1

RESIDUE   HT2     48
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     2 C1   HN2
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   C6   N4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      N3     3 C4   C8   HN3
CONECT      C8     3 N3   N4   C9
CONECT      N4     2 C5   C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N5
CONECT      C12    3 C11  C13  N6
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N5     3 C11  C15  HN5
CONECT      C15    3 N5   N6   C16
CONECT      N6     2 C12  C15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  N7   N8
CONECT      N7     3 C22 HN71 HN72
CONECT      N8     2 C22  HN8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN8    1 N8
END   
HET    HT2             48
HETSYN     HT2 BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258
HETNAM     HT2 5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZI
HETNAM   2 HT2 MIDAZOLE
FORMUL      HT2    C22 H18 N8

RESIDUE   HT3     26
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    HT3             26
HETNAM     HT3 (2R,3S)-heptane-1,2,3-triol
FORMUL      HT3    C7 H16 O3

RESIDUE   HT5     44
CONECT      O1     1 C10
CONECT      C10    3 O1   N2   C9
CONECT      N2     3 C10  C11  HA
CONECT      SD     2 C12  C14
CONECT      C11    4 N2   C12  C13  H11
CONECT      C12    3 SD   C11  O2
CONECT      O2     2 C12  H2
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 SD   C13 H141 H142
CONECT      C9     4 C10  C2  H9C1 H9C2
CONECT      C2     4 C9   C1  H2C1 H2C2
CONECT      C1     4 C2   C50 H1C1 H1C2
CONECT      C50    4 C1   C3  H501 H502
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C6     4 C8   C5  H6C1 H6C2
CONECT      C3     4 C50  C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      H2     1 O2
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HA     1 N2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    HT5             44
HETNAM     HT5 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophe
HETNAM   2 HT5 nium
FORMUL      HT5    C14 H26 N1 O2 S1 1+

RESIDUE   HT7     30
CONECT      N      3 CB   HN1  HA2
CONECT      CB     4 N    CG   CA   HA
CONECT      CG     4 CB   CD   HA1  HB2
CONECT      CD     3 CG   CE2  CE1
CONECT      CE2    3 CD   CZ3  CZ2
CONECT      CZ3    3 CE2  CH3  HZ3
CONECT      CH3    3 CZ3  CT2  HH3
CONECT      CT2    3 CH3  CH2  HT2
CONECT      CH2    3 CT2  CZ2  HH2
CONECT      CZ2    3 CE2  CH2  NZ1
CONECT      NZ1    3 CZ2  CE1  HZ1
CONECT      CE1    3 CD   NZ1  HE1
CONECT      CA     4 CB   C    HB1  HC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HA     1 CB
CONECT      HA1    1 CG
CONECT      HB2    1 CG
CONECT      HB1    1 CA
CONECT      HC2    1 CA
CONECT      HE1    1 CE1
CONECT      HZ3    1 CZ3
CONECT      HH3    1 CH3
CONECT      HT2    1 CT2
CONECT      HH2    1 CH2
CONECT      HZ1    1 NZ1
CONECT      HXT    1 OXT
END   
HET    HT7             30
HETSYN     HT7 BETA-HOMOTRYPTOPHAN
HETNAM     HT7 (3S)-3-AMINO-4-(1H-INDOL-3-YL)BUTANOIC ACID
FORMUL      HT7    C12 H14 N2 O2

RESIDUE   HTA     56
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     3 C3   N2   O3
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C10  C11  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  O5
CONECT      C18    4 N3  H181 H182 H183
CONECT      C19    4 O5  H191 H192 H193
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C4   C9   HN2
CONECT      N3     3 C10  C18  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C4
CONECT      O4     1 C10
CONECT      O5     2 C17  C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    HTA             56
HETNAM     HTA N-[3-(N'-HYDROXYCARBOXAMIDO)-2-(2-METHYLPROPYL)-PROPANO
HETNAM   2 HTA YL]-O-TYROSINE-N-METHYLAMIDE
FORMUL      HTA    C19 H29 N3 O5

RESIDUE   HTC     31
CONECT      N1     3 S13  C2   HN1
CONECT      S13    4 N1   O17  O16  C15
CONECT      O17    1 S13
CONECT      O16    1 S13
CONECT      C15    3 S13  C19  C18
CONECT      C19    3 C15  C22  H19
CONECT      C22    3 C19  S20  H22
CONECT      S20    2 C22  C18
CONECT      C18    3 C15  S20  C21
CONECT      C21    3 C18  O24  O23
CONECT      O24    2 C21  H24
CONECT      O23    1 C21
CONECT      C2     3 N1   C4   C3
CONECT      C4     3 C2   C6   O1
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C5   C
CONECT      C5     3 C7   C3   H5
CONECT      C3     3 C2   C5   H3
CONECT      O1     2 C4   HO1
CONECT      C      3 C7   O    O25
CONECT      O      2 C    HO
CONECT      O25    1 C
CONECT      HN1    1 N1
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 O24
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO     1 O
END   
HET    HTC             31
HETNAM     HTC 3-{[(4-CARBOXY-2-HYDROXYANILINE]SULFONYL}THIOPHENE-2-CA
HETNAM   2 HTC RBOXYLIC ACID
FORMUL      HTC    C12 H9 N1 O7 S2

RESIDUE   HTD     44
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   N3   N4'  H2
CONECT      N3     3 C2   C4   C7,
CONECT      C4     3 N3   C5   CM4
CONECT      C5     3 S1   C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      N1,    2 C2,  C6,
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C2,    3 N1,  N3,  CM2
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      N3,    2 C2,  C4,
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      N4'    3 C2   C4, HN4'
CONECT      C4,    3 N3,  N4'  C5,
CONECT      C5,    3 C4,  C6,  C7,
CONECT      C6,    3 N1,  C5,  H6,
CONECT      C7,    4 N3   C5,  H7, H7,A
CONECT      CM2    4 C2,  HM2 HM2A HM2B
CONECT      CM4    4 C4   HM4 HM4A HM4B
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT     HN4'    1 N4'
CONECT      H6,    1 C6,
CONECT      H7,    1 C7,
CONECT     H7,A    1 C7,
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
END   
HET    HTD             44
HETNAM     HTD 2-[(9aR)-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][
HETNAM   2 HTD 1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen dip
HETNAM   3 HTD hosphate
FORMUL      HTD    C12 H18 N4 O7 P2 S1

RESIDUE   HTF     37
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   C6   H72  H73
CONECT      C6     4 C7   C5   H62  H63
CONECT      C5     4 C6   C4   H52  H53
CONECT      C4     4 C5   C3   H42  H43
CONECT      C3     4 C4   C2   H32  H33
CONECT      C2     4 C3   C1   H22  H23
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OD
CONECT      O      1 C
CONECT      OD     2 C    CG
CONECT      CG     4 OD   CB   HG2  HG3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    HTF             37
HETSYN     HTF N-OCTANOYL-L-HOMOSERINE LACTONE
HETNAM     HTF N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
FORMUL      HTF    C12 H21 N1 O3

RESIDUE   HTG     45
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 S1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    HTG             45
HETNAM     HTG HEPTYL 1-THIOHEXOPYRANOSIDE
FORMUL      HTG    C13 H26 O5 S1

RESIDUE   HTH     26
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    HTH             26
HETSYN     HTH heptane-1,2,3-triol
HETNAM     HTH (2S,3R)-heptane-1,2,3-triol
FORMUL      HTH    C7 H16 O3

RESIDUE   HTI     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   S    HB2  HB3
CONECT      S      2 CB   CAH
CONECT      CAH    4 S    OAI  CAJ  HAH
CONECT      OAI    2 CAH  HAI
CONECT      CAJ    4 CAH  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  NAL  CAM  HAK
CONECT      NAL    3 CAK HAL1 HAL2
CONECT      CAM    3 CAK  OAN  OAO
CONECT      OAN    2 CAM  HAN
CONECT      OAO    1 CAM
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HAH    1 CAH
CONECT      HAI    1 OAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAL1    1 NAL
CONECT     HAL2    1 NAL
CONECT      HAN    1 OAN
CONECT      HXT    1 OXT
END   
HET    HTI             29
HETNAM     HTI (4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SULFANYL}-L-HOMOSERIN
HETNAM   2 HTI E
FORMUL      HTI    C7 H14 N2 O5 S1

RESIDUE   HTJ     39
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      C7     4 C3   N8   H7   H7A
CONECT      N8     3 C7   C9   N12
CONECT      C9     3 N8   C10  N13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  N12  H11
CONECT      N12    2 N8   C11
CONECT      N13    2 C9   C14
CONECT      C14    3 N13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  C18
CONECT      C18    3 C16  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     HO20    1 O20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    HTJ             39
HETNAM     HTJ 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyrid
HETNAM   2 HTJ ine-4-carboxylic acid
FORMUL      HTJ    C19 H14 N4 O2

RESIDUE   HTK     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H6   H7
CONECT      C9     3 C8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11  H8   H9
CONECT      C11    3 C10  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  H10  H11
CONECT      C13    4 C12  O13  C14  H12
CONECT      O13    2 C13  H13
CONECT      C14    4 C13  H14  H15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C14
END   
HET    HTK             34
HETNAM     HTK (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione
FORMUL      HTK    C14 H16 O4

RESIDUE   HTL     50
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   C1'
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   HO1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  H22O
CONECT      O23    2 P2  H23O
CONECT      C1'    3 C2   O2'  C3'
CONECT      O2'    1 C1'
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     H22O    1 O22
xxCONECT     H23O    1 O23
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
xxCONECT      HO1    1 O13
END   
HET    HTL             50
HETSYN     HTL 2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-M
HETSYN   2 HTL ETHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-
HETSYN   3 HTL YL)THIAZOLIUM INNER SALT P,P'-DIOXIDE
HETNAM     HTL 2-ACETYL-THIAMINE DIPHOSPHATE
FORMUL      HTL    C14 H21 N4 O8 P2 S1 1+

RESIDUE   HTM     36
CONECT      O1A    2 C1   H1A
CONECT      C1     3 O1A  C2   O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6   O7   H6
CONECT      C7     4 C8   O7   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C6   C7
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H1A    1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      HO4    1 O4
CONECT      HO9    1 O9
END   
HET    HTM             36
HETSYN     HTM 3-HYDROXYPROPYL ETHER MIMETIC
HETNAM     HTM 6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-
HETNAM   2 HTM 4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      HTM    C11 H17 N1 O7

RESIDUE   HTN     21
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CE     4 ND2  HE1  HE2  HE3
CONECT      N      3 CA   H    H2
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   CG   HB3
CONECT      OG     2 CB   HOG
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CE   CG  HD22
CONECT      OXT    2 C    HXT
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HOG    1 OG
CONECT     HD22    1 ND2
CONECT      HXT    1 OXT
END   
HET    HTN             21
HETNAM     HTN (3R)-3-hydroxy-N-methyl-D-asparagine
FORMUL      HTN    C5 H10 N2 O4

RESIDUE   HTO     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    HTO             26
HETNAM     HTO HEPTANE-1,2,3-TRIOL
FORMUL      HTO    C7 H16 O3

RESIDUE   HTP     26
CONECT      C1     3 C2   C7   N1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C1   N18  H7
CONECT      N17    3 N18  N1   HN7
CONECT      N18    2 C7   N17
CONECT      N1     3 C1   C5   N17
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HN7    1 N17
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    HTP             26
HETNAM     HTP 4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-
HETNAM   2 HTP [1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM
FORMUL      HTP    C7 H12 N3 O4 1+

RESIDUE   HTQ     41
CONECT      C1     4 C2   C7   N8   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O10  H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  O20 H131
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17 H151
CONECT      C16    3 C14  C18 H161
CONECT      C17    3 C15  C19 H171
CONECT      C18    3 C16  C19 H181
CONECT      C19    3 C17  C18 H191
CONECT      O20    2 C13 H201
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 O20
END   
HET    HTQ             41
HETSYN     HTQ HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1
HETSYN   2 HTQ ]OCT-3-YL ESTER
HETNAM     HTQ HOMOTROPINE
FORMUL      HTQ    C16 H21 N1 O3

RESIDUE   HTR     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OH   CG   HB
CONECT      OH     2 CB   HH
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HH     1 OH
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    HTR             28
HETNAM     HTR BETA-HYDROXYTRYPTOPHANE
FORMUL      HTR    C11 H12 N2 O3

RESIDUE   HTS     14
CONECT      C6     3 C1   C5   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O1     2 C1   HO1
CONECT      S1     2 C2   HS1
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HS1    1 S1
END   
HET    HTS             14
HETSYN     HTS 2-HYDROXYTHIOPHENOL
HETNAM     HTS 2-MERCAPTOPHENOL
FORMUL      HTS    C6 H6 O1 S1

RESIDUE   HTX     22
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C5   H3   H3A
CONECT      C5     4 C3   C11  H5   H5A
CONECT      C11    4 C5   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    HTX             22
HETSYN     HTX 2-heptanone
HETNAM     HTX heptan-2-one
FORMUL      HTX    C7 H14 O1

RESIDUE   HTY     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H2   H
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HOB
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HOB    1 OB
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    HTY             25
HETNAM     HTY (betaR)-beta-hydroxy-D-tyrosine
FORMUL      HTY    C9 H11 N1 O4

RESIDUE   HU1     85
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  C22 H191 H192
CONECT      C20    4 N18  C21  C26  H20
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C19  C21  C23  H22
CONECT      C23    4 C21  C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C20  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 HN28
CONECT      C29    4 N28  C30  C36  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31  C34 H321 H322
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C32  C33 H341 H342
CONECT      O35    1 C36
CONECT      C36    3 C29  O35  C39
CONECT      O37    1 C39
CONECT      N38    3 C39 H381 H382
CONECT      C39    3 C36  O37  N38
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H381    1 N38
CONECT     H382    1 N38
END   
HET    HU1             85
HETSYN     HU1 Ketoamide Inhibitor SCH491762, bound form
HETNAM     HU1 TERT-BUTYL {(1S)-2-[(1R,2S,5S)-2-({[(1S)-3-AMINO-1-(CYC
HETNAM   2 HU1 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-6,6-DIME
HETNAM   3 HU1 THYL-3-AZABICYCLO[3.1.0]HEX-3-YL]-1-CYCLOHEXYL-2-OXOETH
HETNAM   4 HU1 YL}CARBAMATE
FORMUL      HU1    C29 H46 N4 O6

RESIDUE   HU2     97
CONECT      C1     3 C2   O13  N14
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5  H41A
CONECT      C5     3 C4   C6   H51
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C2   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      O13    1 C1
CONECT      N14    3 C1   C15 HN14
CONECT      C15    4 N14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24  C28  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 C28
CONECT      C28    3 C23  O27  C34
CONECT      O29    1 C34
CONECT      N30    3 C31  C34 HN30
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    3 C31  O33  N35
CONECT      O33    1 C32
CONECT      C34    3 C28  O29  N30
CONECT      N35    3 C32  C36 HN35
CONECT      C36    4 N35  C37  C43  H36
CONECT      C37    3 C36  C38  C39
CONECT      C38    3 C37  C40  H38
CONECT      C39    3 C37  C41  H39
CONECT      C40    3 C38  C42  H40
CONECT      C41    3 C39  C42  H41
CONECT      C42    3 C40  C41  H42
CONECT      C43    3 C36  O44  O45
CONECT      O44    2 C43 HO44
CONECT      O45    1 C43
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HO44    1 O44
END   
HET    HU2             97
HETSYN     HU2 Ketoamide Inhibitor CVS4819, bound form
HETNAM     HU2 (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4
HETNAM   2 HU2 -ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHE
HETNAM   3 HU2 NYL)ACETIC ACID
FORMUL      HU2    C34 H52 N4 O7

RESIDUE   HU4     86
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10  C13 H111 H112
CONECT      C12    4 C10  C14 H121 H122
CONECT      C13    4 C11  C15 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  C20
CONECT      C19    4 N18  C22 H191 H192
CONECT      C20    4 N18  C21  C27  H20
CONECT      C21    4 C20  C22  C24  H21
CONECT      C22    4 C19  C21  O23  H22
CONECT      O23    2 C22  C24
CONECT      C24    4 C21  O23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    3 C20  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C33  C34 H351 H352
CONECT      O36    1 C37
CONECT      C37    3 C30  O36  C40
CONECT      O38    1 C40
CONECT      N39    3 C40 H391 H392
CONECT      C40    3 C37  O38  N39
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    HU4             86
HETSYN     HU4 Ketoamide Inhibitor SCH571696, bound form
HETNAM     HU4 TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYC
HETNAM   2 HU4 LOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIME
HETNAM   3 HU4 THYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2
HETNAM   4 HU4 -OXOETHYL}CARBAMATE
FORMUL      HU4    C29 H46 N4 O7

RESIDUE   HU5     82
CONECT      C1     3 O2   N3   N8
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   HN3
CONECT      C4     4 N3   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20 H171 H172
CONECT      C18    4 N16  C19  C24  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C17  C19  C21  H20
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    4 N26  C28  C34  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29  C32 H301 H302
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C30  C31 H321 H322
CONECT      O33    1 C34
CONECT      C34    3 C27  O33  C37
CONECT      O35    1 C37
CONECT      N36    3 C37 H361 H362
CONECT      C37    3 C34  O35  N36
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    HU5             82
HETSYN     HU5 Ketoamide Inhibitor SCH503034, bound form
HETNAM     HU5 (1R,2S,5S)-N-[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIO
HETNAM   2 HU5 XOPROPYL]-3-[(2S)-2-{[(TERT-BUTYLAMINO)CARBONYL]AMINO}-
HETNAM   3 HU5 3,3-DIMETHYLBUTANOYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]H
HETNAM   4 HU5 EXANE-2-CARBOXAMIDE
FORMUL      HU5    C27 H45 N5 O5

RESIDUE   HUB     39
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     3 C7   C14  H8
CONECT      C9     4 C10  C90 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  C12  H11
CONECT      C12    4 C4   C11  N2   C13
CONECT      N2     3 C12  C90  HA
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C8   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      C90    4 C9   N2  H901 H902
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HA     1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H901    1 C90
CONECT     H902    1 C90
END   
HET    HUB             39
HETNAM     HUB HUPERZINE B
FORMUL      HUB    C16 H20 N2 O1

RESIDUE   HUD     80
CONECT      O2     1 C1
CONECT      C1     3 O2   O3   N8
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C6   C5   C7
CONECT      C6     4 C4   H4   H5   H6
CONECT      C5     4 C4   H1   H2   H3
CONECT      C7     4 C4   H7   H8   H9
CONECT      N8     3 C1   C9   H10
CONECT      C9     4 N8   C10  C14  H11
CONECT      C10    4 C9   C11  C12  C13
CONECT      C11    4 C10  H12  H13  H14
CONECT      C12    4 C10  H15  H16  H17
CONECT      C13    4 C10  H18  H19  H20
CONECT      C14    3 C9   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C18
CONECT      C17    4 N16  C20  H21  H22
CONECT      C18    4 N16  C19  C24  H23
CONECT      C19    4 C18  C20  C21  H24
CONECT      C20    4 C17  C19  C21  H25
CONECT      C21    4 C19  C20  C22  C23
CONECT      C22    4 C21  H26  H27  H28
CONECT      C23    4 C21  H29  H30  H31
CONECT      C24    3 C18  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H32
CONECT      C27    4 N26  C28  C33  H33
CONECT      C28    4 C27  C29  H34  H35
CONECT      C29    4 C28  C30  C31  H36
CONECT      C30    4 C29  C31  H37  H38
CONECT      C31    4 C29  C30  H39  H40
CONECT      O32    2 C33  H41
CONECT      C33    4 C27  O32  C36  H42
CONECT      O34    1 C36
CONECT      N35    3 C36  H43  H44
CONECT      C36    3 C33  O34  N35
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H1     1 C5
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C19
CONECT      H25    1 C20
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 N26
CONECT      H33    1 C27
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C29
CONECT      H37    1 C30
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 O32
CONECT      H42    1 C33
CONECT      H43    1 N35
CONECT      H44    1 N35
END   
HET    HUD             80
HETSYN     HUD ketoamide inhibitor SCH476776, bound form
HETNAM     HUD tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cy
HETNAM   2 HUD clopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dime
HETNAM   3 HUD thyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobut
HETNAM   4 HUD an-2-yl}carbamate
FORMUL      HUD    C26 H44 N4 O6

RESIDUE   HUP     36
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      N1     3 C1   C5   HN1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     3 C7   C14  H8
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    4 C4   C11  N2   C13
CONECT      N2     3 C12 HN21 HN22
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C8   C13  C15
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    HUP             36
HETNAM     HUP Huperzine A
FORMUL      HUP    C15 H18 N2 O1

RESIDUE   HUW     41
CONECT      O1     2 C10  H1
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C17
CONECT      N1     2 C3   C4
CONECT      C3     3 N1   C2   C15
CONECT      C4     3 N1   C5   C13
CONECT      N2     3 C14 H21N H22N
CONECT      C14    3 N2   C15  C13
CONECT      C2     3 C1   C3   H2
CONECT      C17    3 C1   C16  H17
CONECT      C15    3 C3   C14  C16
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C13    3 C4   C14  C11
CONECT      C6     4 C5   C7   C12  H6
CONECT      C7     3 C6   C8   H7
CONECT      C12    4 C6   C11 H121 H122
CONECT      C8     3 C7   C9   C18
CONECT      C9     4 C8   C11 H91C H92C
CONECT      C18    4 C8   C10 H181 H182
CONECT      C11    4 C13  C12  C9   H11
CONECT      C10    4 O1   C18 H101 H102
CONECT      C16    3 C17  C15  H16
CONECT      H1     1 O1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H7     1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H6     1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2     1 C2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H11    1 C11
END   
HET    HUW             41
HETNAM     HUW HUPRINE W
FORMUL      HUW    C18 H19 Cl1 N2 O1

RESIDUE   HUX     40
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C17
CONECT      N1     2 C3   C4
CONECT      C3     3 N1   C2   C15
CONECT      C4     3 N1   C5   C13
CONECT      N2     3 C14 HN21 HN22
CONECT      C14    3 N2   C15  C13
CONECT      C2     3 C1   C3   HC2
CONECT      C17    3 C1   C16  H17
CONECT      C15    3 C3   C14  C16
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C13    3 C4   C14  C11
CONECT      C6     4 C5   C7   C12  HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C12    4 C6   C11 H121 H122
CONECT      C8     3 C7   C9   C18
CONECT      C9     4 C8   C11 HC91 HC92
CONECT      C18    4 C8   C10 H181 H182
CONECT      C11    4 C13  C12  C9   H11
CONECT      C10    4 C18 H101 H102 H103
CONECT      C16    3 C17  C15  H16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC2    1 C2
CONECT      H17    1 C17
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H16    1 C16
END   
HET    HUX             40
HETNAM     HUX 3-CHLORO-9-ETHYL-6,7,8,9,10,11-HEXAHYDRO-7,11-METHANOCY
HETNAM   2 HUX CLOOCTA[B]QUINOLIN-12-AMINE
FORMUL      HUX    C18 H19 Cl1 N2

RESIDUE   HV1     91
CONECT      C4     4 C14  C25 H4C1 H4C2
CONECT      C14    4 C4   C1  H141 H142
CONECT      N1     3 N2   C25  C27
CONECT      N2     3 N1   C42  H2
CONECT      N3     3 C38  C41  H3
CONECT      O50    1 C25
CONECT      C25    3 C4   N1   O50
CONECT      C42    3 N2   C41  O44
CONECT      C36    4 O37 H361 H362 H363
CONECT      O37    2 C36  C38
CONECT      C38    3 N3   O37  O39
CONECT      O39    1 C38
CONECT      C41    4 N3   C42  C35  H41
CONECT      C35    4 C41  C47  C46  C45
CONECT      C47    4 C35 H471 H472 H473
CONECT      C46    4 C35 H461 H462 H463
CONECT      C45    4 C35 H451 H452 H453
CONECT      O44    1 C42
CONECT      C27    4 N1   C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  BR   C32
CONECT      BR     1 C31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C1     4 C14  O22  C15  C2
CONECT      O22    2 C1   H22
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     4 N4   C6   C13  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C5   C12  O14  H13
CONECT      O14    2 C13  H14
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H2     1 N2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H3     1 N3
CONECT      H41    1 C41
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H22    1 O22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 O14
END   
HET    HV1             91
HETNAM     HV1 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)
HETNAM   2 HV1 -2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTAN
HETNAM   3 HV1 OYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLP
HETNAM   4 HV1 ROPYL]CARBAMATE 
FORMUL      HV1    C36 H43 Br1 N4 O7

RESIDUE   HV5     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    HV5             22
HETNAM     HV5 TERT-BUTYLALANINE
FORMUL      HV5    C6 H13 N1 O2

RESIDUE   HV7     22
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OH
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OE
CONECT      OE     2 CZ   CM
CONECT      CM     4 OE   HM1  HM2  HM3
CONECT      OH     2 CD1  HOH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HOH    1 OH
END   
HET    HV7             22
HETNAM     HV7 1-METHYLAMINE-2-HYDROXY-4-METHOXY-BENZENE
FORMUL      HV7    C8 H11 N1 O2

RESIDUE   HV8     49
CONECT      N      3 CA1  HN1 HN2A
CONECT      CA1    4 N    CB1  CM   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CM     4 CA1  OH   CA2  HM
CONECT      OH     2 CM   HOH
CONECT      N2     3 CA2  CB2  HN2
CONECT      CA2    4 CM   N2   C    HA2
CONECT      CB2    4 N2   CG2 HB21 HB22
CONECT      CG2    3 CB2  CD4  CD3
CONECT      CD4    3 CG2  CE3  HD4
CONECT      CE3    3 CD4  CZ2  HE3
CONECT      CD3    3 CG2  CE4  HD3
CONECT      CE4    3 CD3  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  OE2
CONECT      OE2    2 CZ2  CM2
CONECT      CM2    4 OE2 HM21 HM22 HM23
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HM     1 CM
CONECT      HOH    1 OH
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HD3    1 CD3
CONECT      HE4    1 CE4
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HXT    1 OXT
END   
HET    HV8             49
HETNAM     HV8 BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTATINE
FORMUL      HV8    C19 H24 N2 O4

RESIDUE   HVA     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  OG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG3    2 CB  HOG3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HOG3    1 OG3
CONECT      HXT    1 OXT
END   
HET    HVA             20
HETSYN     HVA L-beta-hydroxyvaline
HETNAM     HVA 3-hydroxy-L-valine
FORMUL      HVA    C5 H11 N1 O3

RESIDUE   HW0     58
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C25  H4
CONECT      C25    3 C24  C26  H5
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C14
CONECT      C14    4 C26  C13  H6   H7
CONECT      C13    4 C14  C12  H8   H9
CONECT      C12    4 C13  C11  H10  H11
CONECT      C11    4 C12  C10  H12  H13
CONECT      C10    4 C11  O09  H14  H15
CONECT      O09    2 C10  C4'
CONECT      C4'    4 O09  C5'  C3'  H16
CONECT      C5'    4 C4'  N1'  H17  H18
CONECT      N1'    3 C5'  C2'  H19
CONECT      C2'    4 N1'  C3'  H21  H22
CONECT      C3'    4 C4'  C2'  C08  H23
CONECT      C08    4 C3'  C06  H24  H25
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H26  H27
CONECT      C03    3 C02  C04  H28
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H29
CONECT      C07    4 C04  H30  H31  H32
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C25
CONECT      H6     1 C14
CONECT      H7     1 C14
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 N1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H23    1 C3'
CONECT      H24    1 C08
CONECT      H25    1 C08
CONECT      H26    1 N02
CONECT      H27    1 N02
CONECT      H28    1 C03
CONECT      H29    1 C05
CONECT      H30    1 C07
CONECT      H31    1 C07
CONECT      H32    1 C07
END   
HET    HW0             58
HETNAM     HW0 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrro
HETNAM   2 HW0 lidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      HW0    C21 H31 N5 O1

RESIDUE   HW1     61
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H4   H5   H6
CONECT      C05    3 C04  C06  H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C3'  H8   H9
CONECT      C3'    4 C08  C2'  C4'  H10
CONECT      C2'    4 C3'  N1'  H11  H12
CONECT      N1'    3 C2'  C5'  H13
CONECT      C5'    4 N1'  C4'  H15  H16
CONECT      C4'    4 C3'  C5'  O09  H17
CONECT      O09    2 C4'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C26  H26  H27
CONECT      C26    3 C14  N21  C25
CONECT      N21    2 C26  C22
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22  H28  H29
CONECT      C23    3 C22  C24  H30
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C26  C24  H31
CONECT      C27    4 C24  H32  H33  H34
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C3'
CONECT      H11    1 C2'
CONECT      H12    1 C2'
CONECT      H13    1 N1'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
CONECT      H17    1 C4'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 N22
CONECT      H29    1 N22
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H34    1 C27
END   
HET    HW1             61
HETNAM     HW1 6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]
HETNAM   2 HW1 pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
FORMUL      HW1    C22 H33 N5 O1

RESIDUE   HW4     57
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C21  H3
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C26  C22  C14
CONECT      C14    4 C21  C13  H5   H6
CONECT      C13    4 C14  C12  H7   H8
CONECT      C12    4 C13  C11  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C10    4 C11  O09  H13  H14
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C2'  C4'  H15
CONECT      C2'    4 C3'  N1'  H16  H17
CONECT      N1'    3 C2'  C5'  H18
CONECT      C5'    4 N1'  C4'  H20  H21
CONECT      C4'    4 C3'  C5'  C08  H22
CONECT      C08    4 C4'  C06  H23  H24
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H25  H26
CONECT      C03    3 C02  C04  H27
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H28
CONECT      C07    4 C04  H29  H30  H31
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C22
CONECT      H5     1 C14
CONECT      H6     1 C14
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C3'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 N1'
CONECT      H20    1 C5'
CONECT      H21    1 C5'
CONECT      H22    1 C4'
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 N02
CONECT      H26    1 N02
CONECT      H27    1 C03
CONECT      H28    1 C05
CONECT      H29    1 C07
CONECT      H30    1 C07
CONECT      H31    1 C07
END   
HET    HW4             57
HETNAM     HW4 6-{[(3S,4S)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin
HETNAM   2 HW4 -3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      HW4    C22 H30 F1 N3 O1

RESIDUE   HW5     55
CONECT      F23    1 C23
CONECT      C23    3 F23  C22  C24
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C26  C14
CONECT      C26    3 C21  C25  H2
CONECT      C25    3 C26  C24  H3
CONECT      C24    3 C23  C25  H4
CONECT      C14    3 C21  C13  H5
CONECT      C13    3 C14  C12  H7
CONECT      C12    4 C13  C11  H9   H10
CONECT      C11    4 C12  C10  H11  H12
CONECT      C10    4 C11  O09  H13  H14
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C4'  C2'  H15
CONECT      C4'    4 C3'  C5'  C08  H16
CONECT      C5'    4 C4'  N1'  H17  H18
CONECT      N1'    3 C5'  C2'  H19
CONECT      C2'    4 C3'  N1'  H21  H22
CONECT      C08    4 C4'  C06  H23  H24
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H25
CONECT      C04    3 C05  C07  C03
CONECT      C07    4 C04  H26  H27  H28
CONECT      C03    3 C04  C02  H29
CONECT      C02    3 C03  N01  N02
CONECT      N01    2 C06  C02
CONECT      N02    3 C02  H30  H31
CONECT      H1     1 C22
CONECT      H2     1 C26
CONECT      H3     1 C25
CONECT      H4     1 C24
CONECT      H5     1 C14
CONECT      H7     1 C13
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C3'
CONECT      H16    1 C4'
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 N1'
CONECT      H21    1 C2'
CONECT      H22    1 C2'
CONECT      H23    1 C08
CONECT      H24    1 C08
CONECT      H25    1 C05
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C07
CONECT      H29    1 C03
CONECT      H30    1 N02
CONECT      H31    1 N02
END   
HET    HW5             55
HETNAM     HW5 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]o
HETNAM   2 HW5 xy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      HW5    C22 H28 F1 N3 O1

RESIDUE   HW6     57
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C22    3 C23  C21  H2
CONECT      C21    3 C22  C26  C14
CONECT      C26    3 C21  C25  H3
CONECT      C25    3 C24  C26  CL2
CONECT      CL2    1 C25
CONECT      C14    4 C21  C13  H4   H5
CONECT      C13    4 C14  C12  H6   H7
CONECT      C12    4 C13  C11  H8   H9
CONECT      C11    4 C12  C10  H10  H11
CONECT      C10    4 C11  O09  H12  H13
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C4'  C2'  H14
CONECT      C4'    4 C3'  C5'  C08  H15
CONECT      C5'    4 C4'  N1'  H16  H17
CONECT      N1'    3 C5'  C2'  H18
CONECT      C2'    4 C3'  N1'  H20  H21
CONECT      C08    4 C4'  C06  H22  H23
CONECT      C06    3 C08  C05  N01
CONECT      C05    3 C06  C04  H24
CONECT      C04    3 C05  C07  C03
CONECT      C07    4 C04  H25  H26  H27
CONECT      C03    3 C04  C02  H28
CONECT      C02    3 C03  N01  N02
CONECT      N01    2 C06  C02
CONECT      N02    3 C02  H29  H30
CONECT      H1     1 C24
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 N1'
CONECT      H20    1 C2'
CONECT      H21    1 C2'
CONECT      H22    1 C08
CONECT      H23    1 C08
CONECT      H24    1 C05
CONECT      H25    1 C07
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C03
CONECT      H29    1 N02
CONECT      H30    1 N02
END   
HET    HW6             57
HETNAM     HW6 6-{[(3R,4R)-4-{[5-(3-chloro-5-fluorophenyl)pentyl]oxy}p
HETNAM   2 HW6 yrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      HW6    C22 H29 Cl1 F1 N3 O1

RESIDUE   HW7     55
CONECT      CL2    1 C25
CONECT      C25    3 CL2  C24  C26
CONECT      C24    3 C25  C23  H1
CONECT      C23    3 C24  F23  C22
CONECT      F23    1 C23
CONECT      C22    3 C23  C21  H2
CONECT      C26    3 C25  C21  H3
CONECT      C21    3 C22  C26  O14
CONECT      O14    2 C21  C13
CONECT      C13    4 O14  C12  H4   H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  C10  H8   H9
CONECT      C10    4 C11  O09  H10  H11
CONECT      O09    2 C10  C3'
CONECT      C3'    4 O09  C2'  C4'  H12
CONECT      C2'    4 C3'  N1'  H13  H14
CONECT      C4'    4 C3'  C5'  C08  H15
CONECT      C5'    4 C4'  N1'  H16  H17
CONECT      N1'    3 C2'  C5'  H18
CONECT      C08    4 C4'  C06  H20  H21
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C05    3 C06  C04  H22
CONECT      C04    3 C05  C07  C03
CONECT      C07    4 C04  H23  H24  H25
CONECT      C03    3 C04  C02  H26
CONECT      C02    3 N01  C03  N02
CONECT      N02    3 C02  H27  H28
CONECT      H1     1 C24
CONECT      H2     1 C22
CONECT      H3     1 C26
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C3'
CONECT      H13    1 C2'
CONECT      H14    1 C2'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 N1'
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 C05
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C07
CONECT      H26    1 C03
CONECT      H27    1 N02
CONECT      H28    1 N02
END   
HET    HW7             55
HETNAM     HW7 6-({(3R,4R)-4-[4-(3-chloro-5-fluorophenoxy)butoxy]pyrro
HETNAM   2 HW7 lidin-3-yl}methyl)-4-methylpyridin-2-amine
FORMUL      HW7    C21 H27 Cl1 F1 N3 O2

RESIDUE   HW8     56
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H4   H5   H6
CONECT      C05    3 C04  C06  H7
CONECT      C06    3 C05  N01  C08
CONECT      N01    2 C02  C06
CONECT      C08    4 C06  C4'  H8   H9
CONECT      C4'    4 C08  C5'  C3'  H10
CONECT      C5'    4 C4'  N1'  H11  H12
CONECT      N1'    3 C5'  C2'  H13
CONECT      C3'    4 C4'  C2'  O09  H15
CONECT      C2'    4 N1'  C3'  H16  H17
CONECT      O09    2 C3'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C26  H26  H27
CONECT      C26    3 C14  N21  C25
CONECT      N21    2 C26  C22
CONECT      C22    3 N21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  H30
CONECT      C25    3 C26  C24  H31
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 N1'
CONECT      H15    1 C3'
CONECT      H16    1 C2'
CONECT      H17    1 C2'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
CONECT      H31    1 C25
END   
HET    HW8             56
HETNAM     HW8 4-methyl-6-{[(3R,4R)-4-{[5-(pyridin-2-yl)pentyl]oxy}pyr
HETNAM   2 HW8 rolidin-3-yl]methyl}pyridin-2-amine
FORMUL      HW8    C21 H30 N4 O1

RESIDUE   HW9     59
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H4
CONECT      C07    4 C04  H5   H6   H7
CONECT      N01    2 C02  C06
CONECT      C06    3 C05  N01  C08
CONECT      C08    4 C06  C4'  H8   H9
CONECT      C4'    4 C08  C3'  C5'  H10
CONECT      C3'    4 C4'  C2'  O09  H11
CONECT      C2'    4 C3'  N1'  H12  H13
CONECT      N1'    3 C2'  C5'  H14
CONECT      C5'    4 C4'  N1'  H16  H17
CONECT      O09    2 C3'  C10
CONECT      C10    4 O09  C11  H18  H19
CONECT      C11    4 C10  C12  H20  H21
CONECT      C12    4 C11  C13  H22  H23
CONECT      C13    4 C12  C14  H24  H25
CONECT      C14    4 C13  C26  H26  H27
CONECT      C26    3 C14  N21  C25
CONECT      N21    2 C26  C22
CONECT      C22    3 N21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C26  C24  H30
CONECT      C27    4 C24  H31  H32  H33
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C05
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C07
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C4'
CONECT      H11    1 C3'
CONECT      H12    1 C2'
CONECT      H13    1 C2'
CONECT      H14    1 N1'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C25
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
END   
HET    HW9             59
HETNAM     HW9 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl
HETNAM   2 HW9 ]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine
FORMUL      HW9    C22 H32 N4 O1

RESIDUE   HWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    HWD             23
HETSYN     HWD WILLARDIINE
HETNAM     HWD 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PRO
HETNAM   2 HWD PIONIC ACID
FORMUL      HWD    C7 H9 N3 O4

RESIDUE   HWG     57
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C38
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C30
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O13
CONECT      C10    3 C9   C11  O16
CONECT      C11    3 C10  C12  C34
CONECT      C12    3 C7   C11  C39
CONECT      O13    2 C9   C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C10  C15
CONECT      C26    4 C1  H261 H262 H263
CONECT      C30    4 C5  H301 H302 H303
CONECT      C34    4 C11 H341 H342 H343
CONECT      C38    3 C3   N40  O42
CONECT      C39    3 C12  N41  O43
CONECT      N40    3 C38  N41  C45
CONECT      N41    3 C39  N40  H41
CONECT      O42    1 C38
CONECT      O43    1 C39
CONECT      C45    4 N40  C46  C50  C54
CONECT      C46    4 C45 H461 H462 H463
CONECT      C50    4 C45 H501 H502 H503
CONECT      C54    4 C45 H541 H542 H543
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H41    1 N41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    HWG             57
HETSYN     HWG 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3
HETSYN   2 HWG -DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE, BYI68
HETSYN   3 HWG 30
HETNAM     HWG N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1
HETNAM   2 HWG ,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE
FORMUL      HWG    C23 H28 N2 O4

RESIDUE   HX0    101
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB  NAQ  HAA  HAB
CONECT      NAQ    4 CAA  CAP  CAZ  CAR
CONECT      CAP    4 NAQ  CAO  HAP  HAQ
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ HAI1 HAI2 HAI3
CONECT      CAZ    4 NAQ  CBA  HAZ  HBA
CONECT      CBA    4 CAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    4 CBC  CBE HBD1 HBD2
CONECT      CBE    4 CBD  CBF HBE1 HBE2
CONECT      CBF    4 CBE  CBG HBF1 HBF2
CONECT      CBG    4 CBF HBG1 HBG2 HBG3
CONECT      CAR    4 NAQ  CAS  HAR  HAO
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    4 CAS  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX HAY1 HAY2 HAY3
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HAA    1 CAA
CONECT      HAP    1 CAP
CONECT      HAZ    1 CAZ
CONECT      HAR    1 CAR
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBG3    1 CBG
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAB    1 CAA
CONECT      HAQ    1 CAP
CONECT      HBA    1 CAZ
CONECT      HAO    1 CAR
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    HX0            101
HETNAM     HX0 N,N,N-trioctyloctan-1-aminium
FORMUL      HX0    C32 H68 N1 1+

RESIDUE   HX2     22
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C2   HO1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O2     2 C5   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 O2   C4   C6   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    HX2             22
HETNAM     HX2 (2R,5R)-hexane-2,5-diol
FORMUL      HX2    C6 H14 O2

RESIDUE   HXA     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    HXA             56
HETNAM     HXA DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
FORMUL      HXA    C22 H32 O2

RESIDUE   HXB     49
CONECT      C1     4 C4'  H1   H1A  H1B
CONECT      N1     3 C2   C6   C1'
CONECT      O1     2 P1   P2
CONECT      P1     4 O1   O10  O11  O5'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      P2     4 O1   O3   O8   O9
CONECT      N3     3 C2   C4   HN3
CONECT      O3     2 P2   P3
CONECT      P3     4 O3   O5   O6   O7
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      O5     1 P3
CONECT      C6     3 N1   C5   H6
CONECT      O6     2 P3   HO6
CONECT      O7     2 P3   HO7
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O10    1 P1
CONECT      O11    2 P1  HO11
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C1   C3'  O4'  C5'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT      H6     1 C6
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H1'    1 C1'
xxCONECT     HO11    1 O11
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
END   
HET    HXB             49
HETNAM     HXB 4'-methylthymidine 5'-(tetrahydrogen triphosphate)
FORMUL      HXB    C11 H19 N2 O14 P3

RESIDUE   HXC    101
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    2 P3   H32
CONECT      O33    1 P3
CONECT      CM1    3 S    CM2  OM2
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM3    4 CM2  CM4 HM31 HM32
CONECT      OM2    1 CM1
CONECT      CM4    4 CM3  CM5 HM41 HM42
CONECT      CM5    4 CM4  CM6 HM51 HM52
CONECT      CM6    4 CM5 HM61 HM62 HM63
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H32    1 O32
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    HXC            101
HETNAM     HXC HEXANOYL-COENZYME A
FORMUL      HXC    C27 H46 N7 O17 P3 S1

RESIDUE   HXD     39
CONECT      C11    4 C10  C12 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C12    4 C11 H121 H122 H123
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O8   C2   H3
CONECT      O8     2 C3   HO8
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   O
CONECT      O1     2 C1   HO1
CONECT      O      1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    HXD             39
HETSYN     HXD 3-OH-DODECANOATE
HETNAM     HXD (3R)-3-HYDROXYDODECANOIC ACID
FORMUL      HXD    C12 H24 O3

RESIDUE   HXH     45
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     3 C1   C10  HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O20    2 C14  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    HXH             45
HETNAM     HXH (1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-
HETNAM   2 HXH 1,2,3-triol
FORMUL      HXH    C19 H21 N1 O4

RESIDUE   HXL     46
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N3   C6
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   N4   C9
CONECT      N4     3 C5   C6   HN4
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O1     2 C12  C15
CONECT      C15    3 O1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  N5   N6
CONECT      N5     2 C21  HN5
CONECT      N6     3 C21 HN61 HN62
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN5    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    HXL             46
HETSYN     HXL 2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMID
HETSYN   2 HXL AZOLE-5-CARBOXIMIDAMIDE
HETNAM     HXL 2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZO
HETNAM   2 HXL LE-6-CARBOXIMIDAMIDE
FORMUL      HXL    C21 H18 N6 O1

RESIDUE   HXP     35
CONECT      C1     3 C2   C9A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   O10  C9A
CONECT      O10    2 C4A  C5A
CONECT      C5A    3 O10  C5   C8A
CONECT      C5     3 C5A  C6   H5
CONECT      C6     3 C5   O6   C7
CONECT      O6     2 C6   HO6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C5A  C8   C9
CONECT      C9     4 C8A  C9A  C1'  H9
CONECT      C9A    3 C1   C4A  C9
CONECT      C1'    4 C9   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    3 C2'  O1'  O2'
CONECT      O1'    1 C3'
CONECT      O2'    2 C3' HO2'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HO2'    1 O2'
END   
HET    HXP             35
HETNAM     HXP 3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
FORMUL      HXP    C16 H14 O5

RESIDUE   HXS     42
CONECT      C1     3 C2   C    H1
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    C7
CONECT      O16    2 C2  HO16
CONECT      C      3 C1   C5   H
CONECT      C7     4 C5   C17  C8   H7
CONECT      C17    4 C7   C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C8     4 C7   C19  C9   H8
CONECT      C19    4 C8   C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  O15  C11
CONECT      O15    2 C12 HO15
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HO16    1 O16
CONECT      H      1 C
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HO15    1 O15
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    HXS             42
HETNAM     HXS 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
FORMUL      HXS    C18 H22 O2

RESIDUE   HXX     16
CONECT      C2     3 C3   C1   O2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL2
CONECT      O1'    1 C1'
CONECT      C1'    3 O1'  O2'  C1
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C2   C6   C1'
CONECT      O2     2 C2   HO2
CONECT      CL1    1 C3
CONECT      CL2    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO2'    1 O2'
CONECT      HO2    1 O2
END   
HET    HXX             16
HETSYN     HXX 3,6 dichlorosalicylic acid
HETNAM     HXX 3,6-dichloro-2-hydroxybenzoic acid
FORMUL      HXX    C7 H4 Cl2 O3

RESIDUE   HXZ     52
CONECT      C1     4 C3   C4'  H1A  H1B
CONECT      N1     3 C2   C6   C1'
CONECT      O1     2 P1   P2
CONECT      P1     4 O1   O10  O11  O5'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      P2     4 O1   O3   O8   O9
CONECT      C3     4 C1   H3B  H3A  H3C
CONECT      N3     3 C2   C4   HN3
CONECT      O3     2 P2   P3
CONECT      P3     4 O3   O5   O6   O7
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      O5     2 P3   HO5
CONECT      C6     3 N1   C5   H6
CONECT      O6     1 P3
CONECT      O7     2 P3   HO7
CONECT      O8     2 P2   HO8
CONECT      O9     1 P2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O10    1 P1
CONECT      O11    2 P1  HO11
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C1   C3'  O4'  C5'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      H1A    1 C1
CONECT      H3B    1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
xxCONECT      HO5    1 O5
CONECT      H6     1 C6
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H1'    1 C1'
xxCONECT     HO11    1 O11
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H1B    1 C1
CONECT      H3C    1 C3
END   
HET    HXZ             52
HETNAM     HXZ 4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
FORMUL      HXZ    C12 H21 N2 O14 P3

RESIDUE   HY0     73
CONECT      C1     4 C2   C6   O8   H1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   N9   H4
CONECT      C5     4 C4   C6   O11  H5
CONECT      C6     4 C1   C5   O18  H6
CONECT      N7     3 C2   HN7 HN7A
CONECT      O8     2 C1   HO8
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   H10 H10A H10B
CONECT      O11    2 C5  HO11
CONECT      C12    4 C13  C17  O29  H12
CONECT      C13    4 C12  O14  O18  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17  O21  H16
CONECT      C17    4 C12  C16  O22  H17
CONECT      O18    2 C6   C13
CONECT      C19    4 C15  O20  H19 H19A
CONECT      O20    2 C19 HO20
CONECT      O21    2 C16 HO21
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  C24  O28  O29
CONECT      C24    4 C23  C25  O30  H24
CONECT      C25    4 C24  C26  O31  H25
CONECT      C26    4 C25  C27  O32  H26
CONECT      C27    4 C26  O28  C33  H27
CONECT      O28    2 C23  C27
CONECT      O29    2 C12  C23
CONECT      O30    2 C24 HO30
CONECT      O31    2 C25 HO31
CONECT      O32    2 C26 HO32
CONECT      C33    4 C27  C34  N36  H33
CONECT      C34    4 C33  O35  H34 H34A
CONECT      O35    2 C34 HO35
CONECT      N36    3 C33 HN36 HN3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HO8    1 O8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO20    1 O20
CONECT     HO21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO35    1 O35
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
END   
HET    HY0             73
HETSYN     HY0 (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6
HETSYN   2 HY0 R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy
HETSYN   3 HY0 -6'-[(1S)-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)sp
HETSYN   4 HY0 iro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,
HETSYN   5 HY0 2'-oxane]-3',4',5',7-tetrol
HETNAM     HY0 HYGROMYCIN B VARIANT
FORMUL      HY0    C20 H37 N3 O13

RESIDUE   HY1     17
CONECT      C1'    3 C2'  C6'  CA
CONECT      C2'    3 C1'  C3'  H2
CONECT      C3'    3 C2'  C4'  H3
CONECT      C4'    3 C3'  C5'  H4
CONECT      C5'    3 C4'  C6'  H5
CONECT      C6'    3 C1'  C5'  H6
CONECT      CA     4 C1'  C    HA1  HA2
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H      1 C
END   
HET    HY1             17
HETNAM     HY1 PHENYLACETALDEHYDE
FORMUL      HY1    C8 H8 O1

RESIDUE   HY2     83
CONECT      C1     4 C1A  C2D  H1   H1B
CONECT      O2     2 C7   C12
CONECT      C3     4 N4   C2D  H3   H3A
CONECT      N4     3 C3   C1A  C5D
CONECT      O5     1 C5D
CONECT      C7     3 O2   C6D  C8D
CONECT      C9     3 C8D  C9A  H9
CONECT      N10    3 C11  C9A HN10
CONECT      C11    4 N10  C1A  H11 H11A
CONECT      C12    4 O2   H12 H12A H12B
CONECT      C13    4 O13  C14  H13 H13A
CONECT      O13    2 C13  C8D
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20  C22
CONECT      C1A    4 C1   N4   C11  H1A
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      C22    4 N19  C23  H22 H22A
CONECT      C23    4 C22  N24  H23 H23A
CONECT      N24    3 C23  C25  C36
CONECT      C25    3 N24  O25  C26
CONECT      O25    1 C25
CONECT      C26    3 C25  C27  C34
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C2D    4 C1   C3   H2D H2DA
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C35  H33
CONECT      C34    3 C26  C30  C35
CONECT      C35    3 C33  C34  C36
CONECT      C36    3 N24  C35  O36
CONECT      O36    1 C36
CONECT      C5A    3 C5D  C6D  C9A
CONECT      C5D    3 N4   O5   C5A
CONECT      C6D    3 C7   C5A  H6D
CONECT      C8D    3 C7   C9   O13
CONECT      C9A    3 C9   N10  C5A
CONECT      H6D    1 C6D
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1A
CONECT      H1B    1 C1
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H3A    1 C3
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H11A    1 C11
END   
HET    HY2             83
HETNAM     HY2 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hex
HETNAM   2 HY2 ahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}pro
HETNAM   3 HY2 pyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(
HETNAM   4 HY2 2H)-dione
FORMUL      HY2    C34 H39 N5 O5

RESIDUE   HY3     18
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   H
CONECT      C2     4 C1   N1   C3   HN
CONECT      C3     4 C2   C4   O2   HB
CONECT      C4     4 C3   C5   HG   HGA
CONECT      C5     4 N1   C4   HD   HDA
CONECT      O2     2 C3   HO1
CONECT      OXT    2 C1   HXT
CONECT      H      1 N1
CONECT      HN     1 C2
CONECT      HB     1 C3
CONECT      HG     1 C4
CONECT      HGA    1 C4
CONECT      HD     1 C5
CONECT      HDA    1 C5
CONECT      HO1    1 O2
CONECT      HXT    1 OXT
END   
HET    HY3             18
HETSYN     HY3 (2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid
HETNAM     HY3 3-HYDROXYPROLINE
FORMUL      HY3    C5 H9 N1 O3

RESIDUE   HY7     40
CONECT      C5     4 C6   N2  H51C H52C
CONECT      C6     4 C5   N3  H61C H62C
CONECT      N3     3 C6   C7   C8
CONECT      C7     4 N3  H71C H72C H73C
CONECT      C8     4 N3   C9  H81C H82C
CONECT      C9     4 C8   N2  H91C H92C
CONECT      N2     3 C5   C9   C4
CONECT      C4     4 N2   C3  H41C H42C
CONECT      C3     3 C4   N4   N1
CONECT      N4     2 C3   C10
CONECT      C10    3 N4   C11  C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  BR1  C14
CONECT      BR1    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  O2
CONECT      O2     2 C16  C1
CONECT      C1     3 C10  O2   C2
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C3   C2   H1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    HY7             40
HETNAM     HY7 8-BROMANYL-2-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3H-[1]BEN
HETNAM   2 HY7 ZOFURO[3,2-D]PYRIMIDIN-4-ONE
FORMUL      HY7    C16 H17 Br1 N4 O2

RESIDUE   HYA     19
CONECT      C1     3 C2   N    O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   O4   H41  H42
CONECT      N      2 C1   O
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O      2 N    HO
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO     1 O
END   
HET    HYA             19
HETNAM     HYA 2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID
FORMUL      HYA    C4 H9 N1 O5

RESIDUE   HYB     82
CONECT      S1     4 O2   O3   C36  C38
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C35
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O14    2 C15  HO4
CONECT      C15    4 O14  C17 H151 H152
CONECT      N16    3 C17  C27  HN6
CONECT      C17    4 C15  N16  C18  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N25    3 C26  C32  HN5
CONECT      C26    4 N25  C27  C29  H26
CONECT      C27    3 N16  C26  O28
CONECT      O28    1 C27
CONECT      C29    4 C26  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 N25  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35  C36  H34
CONECT      C35    4 C7   C34 H351 H352
CONECT      C36    4 S1   C34 H361 H362
CONECT      C37    4 C38 H371 H372 H373
CONECT      C38    4 S1   C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN6    1 N16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN5    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    HYB             82
HETNAM     HYB [2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-Y
HETNAM   2 HYB L-PROPIONYL-VALINYL]-PHENYLALANINOL
FORMUL      HYB    C32 H42 N2 O5 S1

RESIDUE   HYC    100
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C21 H161
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C16  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C36 H281 H282
CONECT      C31    4 C32  O34  N49  H31
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32 HO21
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33 HO31
CONECT      C34    4 C33  O34  C35  H34
CONECT      O34    2 C31  C34
CONECT      C35    4 C34  O35 H351 H352
CONECT      O35    2 C35  C36
CONECT      C36    3 C28  O35  O36
CONECT      O36    1 C36
CONECT      N41    2 C42  C46
CONECT      C42    3 N41  N43  H42
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  N49
CONECT      C45    3 C44  C46  N47
CONECT      C46    3 N41  C45  N46
CONECT      N46    3 C46 HN41 HN42
CONECT      N47    2 C45  C48
CONECT      C48    3 N47  N49  H48
CONECT      N49    3 C31  C44  C48
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HO21    1 O32
CONECT      H33    1 C33
CONECT     HO31    1 O33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H42    1 C42
CONECT     HN41    1 N46
CONECT     HN42    1 N46
CONECT      H48    1 C48
END   
HET    HYC            100
HETSYN     HYC EM-1745
HETNAM     HYC O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NO
HETNAM   2 HYC NANOYL]ADENOSINE
FORMUL      HYC    C37 H51 N5 O7

RESIDUE   HYD      2
CONECT      O      1 H
CONECT      H      1 O
END   
HET    HYD              2
HETNAM     HYD HYDROXY GROUP
FORMUL      HYD    H1 O1 1-

RESIDUE   HYE     44
CONECT      C1     4 C2   O21  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C19  H3
CONECT      C4     4 C3   C6   C7   O5
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      O21    2 C1  HO21
CONECT      C19    3 C3   O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C7  HN18
CONECT      C7     4 C4   N18  C16  C8
CONECT      C16    3 C7   O17  H16
CONECT      O17    1 C16
CONECT      C8     4 C7   O15  C9   H8
CONECT      O15    2 C8  HO15
CONECT      C9     4 C8   C14  C10  H9
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O5     2 C4   HO5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT     HO21    1 O21
CONECT     HN18    1 N18
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO5    1 O5
END   
HET    HYE             44
HETNAM     HYE (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy
HETNAM   2 HYE l]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidi
HETNAM   3 HYE ne-2-carbaldehyde
FORMUL      HYE    C15 H23 N1 O5

RESIDUE   HYF     91
CONECT      C1     3 C37  C38  C39
CONECT      C2     4 C10 H021 H022 H023
CONECT      C3     4 C10 H031 H032 H033
CONECT      C4     4 C5  H041 H042 H043
CONECT      C5     4 C4   C6   C7  H051
CONECT      C6     4 C5  H061 H062 H063
CONECT      C7     3 C5   O8   C27
CONECT      O8     1 C7
CONECT      C9     3 C10  C11 H091
CONECT      C10    3 C2   C3   C9
CONECT      C11    4 C9   C33 H111 H112
CONECT      C12    4 C34 H121 H122 H123
CONECT      C13    4 C15 H131 H132 H133
CONECT      C14    4 C15 H141 H142 H143
CONECT      C15    3 C13  C14  C16
CONECT      C16    3 C15  C17 H161
CONECT      C17    4 C16  C31 H171 H172
CONECT      C18    3 O19  C27  C31
CONECT      O19    1 C18
CONECT      O20    1 C30
CONECT      O21    2 C28 H211
CONECT      C22    4 C24 H221 H222 H223
CONECT      C23    4 C24 H231 H232 H233
CONECT      C24    3 C22  C23  C25
CONECT      C25    3 C24  C26 H251
CONECT      C26    4 C25  C29 H261 H262
CONECT      C27    4 C7   C18  C28  C34
CONECT      C28    3 O21  C27  C29
CONECT      C29    3 C26  C28  C30
CONECT      C30    3 O20  C29  C31
CONECT      C31    4 C17  C18  C30  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C11  C32  C34 H331
CONECT      C34    4 C12  C27  C33  C35
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C1   C36 H371
CONECT      C38    4 C1  H381 H382 H383
CONECT      C39    4 C1  H391 H392 H393
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT     H023    1 C2
CONECT     H031    1 C3
CONECT     H032    1 C3
CONECT     H033    1 C3
CONECT     H041    1 C4
CONECT     H042    1 C4
CONECT     H043    1 C4
CONECT     H051    1 C5
CONECT     H061    1 C6
CONECT     H062    1 C6
CONECT     H063    1 C6
CONECT     H091    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    HYF             91
HETSYN     HYF HYPERFORIN
HETNAM     HYF 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BU
HETNAM   2 HYF T-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-
HETNAM   3 HYF ENE-2,9-DIONE
FORMUL      HYF    C35 H52 O4

RESIDUE   HYG     73
CONECT      C1     4 C2   C6   O8   H1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   N9   H4
CONECT      C5     4 C4   C6   O11  H5
CONECT      C6     4 C1   C5   O18  H6
CONECT      N7     3 C2   H71  H72
CONECT      O8     2 C1   H8
CONECT      N9     3 C4   C10  H9
CONECT      C10    4 N9  H101 H102 H103
CONECT      O11    2 C5   H11
CONECT      C12    4 C13  C17  O29  H12
CONECT      C13    4 C12  O14  O18  H13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C19  H15
CONECT      C16    4 C15  C17  O21  H16
CONECT      C17    4 C12  C16  O22  H17
CONECT      O18    2 C6   C13
CONECT      C19    4 C15  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      O21    2 C16  H21
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  C24  O28  O29
CONECT      C24    4 C23  C25  O30  H24
CONECT      C25    4 C24  C26  O31  H25
CONECT      C26    4 C25  C27  O32  H26
CONECT      C27    4 C26  O28  C33  H27
CONECT      O28    2 C23  C27
CONECT      O29    2 C12  C23
CONECT      O30    2 C24  H30
CONECT      O31    2 C25  H31
CONECT      O32    2 C26  H32
CONECT      C33    4 C27  C34  N36  H33
CONECT      C34    4 C33  O35 H341 H342
CONECT      O35    2 C34  H35
CONECT      N36    3 C33 H361 H362
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 O8
CONECT      H9     1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 O30
CONECT      H31    1 O31
CONECT      H32    1 O32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 O35
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    HYG             73
HETSYN     HYG HYGROMIX, ANTIHELMYCIN, HYDROMYCIN B, DESTOMYSIN, ANTIB
HETSYN   2 HYG IOTIC A-396-II
HETNAM     HYG HYGROMYCIN B
FORMUL      HYG    C20 H37 N3 O13

RESIDUE   HYI     33
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA  HN1A  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    HYI             33
HETNAM     HYI (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAM
HETNAM   2 HYI OYL-PROPYLMERCAPTO]BUTYRIC ACID
FORMUL      HYI    C8 H16 N2 O6 S1

RESIDUE   HYM     29
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAH    4 CAI  NAG HAH1 HAH2
CONECT      NAG    3 CAH  CAF  HAG
CONECT      CAF    3 NAG  OAK  CAD
CONECT      OAK    1 CAF
CONECT      CAD    3 CAF  NAC  CAE
CONECT      NAC    3 CAD  CAA  HAC
CONECT      CAA    3 NAC  CLA  CAB
CONECT      CLA    1 CAA
CONECT      CAB    3 CAA  CLB  CAE
CONECT      CLB    1 CAB
CONECT      CAE    3 CAD  CAB  CAJ
CONECT      CAJ    3 CAI  CAE  CAL
CONECT      CAL    3 CAJ  NAP  CAM
CONECT      NAP    3 CAL  CAO  HAP
CONECT      CAM    3 CAL  OAR  NAN
CONECT      OAR    1 CAM
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAP  NAN  NAQ
CONECT      NAQ    3 CAO HAQ1 HAQ2
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAG    1 NAG
CONECT      HAC    1 NAC
CONECT      HAP    1 NAP
CONECT     HAQ1    1 NAQ
CONECT     HAQ2    1 NAQ
END   
HET    HYM             29
HETNAM     HYM (4Z)-4-(2-AMINO-5-OXO-3,5-DIHYDRO-4H-IMIDAZOL-4-YLIDENE
HETNAM   2 HYM )-2,3-DICHLORO-4,5,6,7-TETRAHYDROPYRROLO[2,3-C]AZEPIN-8
HETNAM   3 HYM (1H)-ONE
FORMUL      HYM    C11 H9 Cl2 N5 O2

RESIDUE   HYN     11
CONECT      O      1 C
CONECT      C      3 O    C1   N1
CONECT      C1     4 C    N    H1   H1A
CONECT      N      3 C1   C2   HN
CONECT      N1     3 C    C2   HN1
CONECT      C2     3 N    N1   O1
CONECT      O1     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN     1 N
CONECT      HN1    1 N1
END   
HET    HYN             11
HETSYN     HYN Hydantoin
HETNAM     HYN imidazolidine-2,4-dione
FORMUL      HYN    C3 H4 N2 O2

RESIDUE   HYP     18
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   OD1  HG
CONECT      CD     4 N    CG  HD22 HD23
CONECT      OD1    2 CG   HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD22    1 CD
CONECT     HD23    1 CD
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    HYP             18
HETSYN     HYP HYDROXYPROLINE
HETNAM     HYP 4-HYDROXYPROLINE
FORMUL      HYP    C5 H9 N1 O3

RESIDUE   HYQ     44
CONECT      C1     4 C4   C2   C3   H1
CONECT      C4     3 C1   O10  N9
CONECT      O10    1 C4
CONECT      N9     3 C4   C14  C6
CONECT      C14    3 N9   C16  C15
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  N23  C17
CONECT      N23    3 C20  O26  O25
CONECT      O26    1 N23
CONECT      O25    1 N23
CONECT      C17    3 C20  C21  C15
CONECT      C21    3 C17  C24  H21
CONECT      C24    3 C21  C22  H24
CONECT      C22    3 C24  C18  H22
CONECT      C18    3 C22  C15  H18
CONECT      C15    3 C14  C17  C18
CONECT      C6     3 N9   O13  C2
CONECT      O13    1 C6
CONECT      C2     4 C1   C6   C5   H2
CONECT      C5     4 C2   C12  C11  H5
CONECT      C12    4 C5   C8  H121 H122
CONECT      C8     4 C12  C3   H81  H82
CONECT      C3     4 C1   C8   C7   H3
CONECT      C7     4 C3   C11  H71  H72
CONECT      C11    4 C5   C7  H111 H112
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    HYQ             44
HETSYN     HYQ (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TETRAHYDRO-2
HETSYN   2 HYQ -(4-NITRO-1-NAPHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2
HETSYN   3 HYQ H)-DIONE
HETNAM     HYQ REL-(3AR,4S,7R,7AS)-3A,4,7,7A-TETRAHYDRO-2-(4-NITRO-1-N
HETNAM   2 HYQ APHTHALENYL)-4,7-ETHANO-1H-ISOINDOLE-1,3(2H)-DIONE
FORMUL      HYQ    C20 H18 N2 O4

RESIDUE   HYZ     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      N6     3 C15  HN6 HN6A
CONECT      C7     4 C4   N1   H7   H7A
CONECT      C8     3 C9   N2   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N6   C16  N4
CONECT      C16    3 C15  C19  C17
CONECT      C19    4 C16  N7   H19 H19A
CONECT      C20    4 C21  C24  H20 H20A
CONECT      C21    4 C20  N8   H21 H21A
CONECT      C22    4 N8   C23  H22 H22A
CONECT      C24    4 C20  C23  H24 H24A
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   F1
CONECT      F1     1 C6
CONECT      N1     3 C7   C10  N2
CONECT      N2     2 C8   N1
CONECT      N3     3 C13  C17  HN3
CONECT      N4     2 C15  C18
CONECT      C17    3 C16  N3   N5
CONECT      N5     2 C17  C18
CONECT      C18    3 N4   N5   H18
CONECT      N7     3 C19  N8   HN7
CONECT      N8     3 C21  C22  N7
CONECT      C23    4 C22  C24  H23 H23A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H18    1 C18
CONECT      HN7    1 N7
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    HYZ             60
HETNAM     HYZ N-[1-(3-fluorobenzyl)-1H-indazol-5-yl]-5-[(piperidin-1-
HETNAM   2 HYZ ylamino)methyl]pyrimidine-4,6-diamine
FORMUL      HYZ    C24 H27 F1 N8

RESIDUE   HZ1    144
CONECT      C1     4 C2   C5   C10  H1
CONECT      O1     2 C2   C13
CONECT      C2     4 C1   O1   C3   H2
CONECT      O2     1 C13
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C4     4 C3   C5   C26  H4
CONECT      O4     1 C21
CONECT      C5     4 C1   C4   C6   H5
CONECT      O5     2 C6   C12
CONECT      C6     4 C5   O5   C7   H6
CONECT      O6     2 C7   HO6
CONECT      C7     4 C6   O6   C8   C11
CONECT      O7     2 C8   C27
CONECT      C8     4 C7   O7   C9   H8
CONECT      O8     1 C27
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C10  C32
CONECT      C10    4 C1   C9   O9   C31
CONECT      O10    1 C32
CONECT      C11    4 C7   O11  C12  C34
CONECT      O11    2 C11 HO11
CONECT      C12    3 O5   C11  O12
CONECT      O12    1 C12
CONECT      C13    3 O1   O2   C14
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 O3   O4   C22
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C4   H26 H26A H26B
CONECT      C27    3 O7   O8   C28
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C56  H30 H30A
CONECT      C31    4 C10  H31 H31A H31B
CONECT      C32    3 O9   O10  C33
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C11  H34 H34A H34B
CONECT      C40    4 C41  H40 H40A H40B
CONECT      C41    4 C40  C42  C43  O44
CONECT      C42    4 C41  H42 H42A H42B
CONECT      C43    4 C41  H43 H43A H43B
CONECT      O44    2 C41  C45
CONECT      C45    3 O44  O46  N47
CONECT      O46    1 C45
CONECT      N47    3 C45  C48 HN47
CONECT      C48    4 N47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    3 C53  C55  C59
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C30  C55  C57
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  O60
CONECT      O60    2 C59 HO60
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO11    1 O11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT     HN47    1 N47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H55    1 C55
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT     HO60    1 O60
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    HZ1            144
HETNAM     HZ1 (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4
HETNAM   2 HZ1 -(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphen
HETNAM   3 HZ1 yl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z
HETNAM   4 HZ1 )-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-
HETNAM   5 HZ1 b]furan-7-yl octanoate
FORMUL      HZ1    C51 H77 N1 O15

RESIDUE   HZ3     47
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAG    3 CAK  CAV  HAG
CONECT      CAV    3 CAG  OAC  CAH
CONECT      OAC    2 CAV HOAC
CONECT      CAH    3 CAV  CAL  HAH
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAX    3 CAK  CAL  CAR
CONECT      CAR    3 CAX  CBB  CAS
CONECT      CBB    4 CAR  OAQ  CAT  HBB
CONECT      OAQ    2 CBB  CBC
CONECT      CAT    3 CBB  CAZ  CAU
CONECT      CAZ    3 CAT  OAO  OAE
CONECT      OAO    2 CAZ  CAA
CONECT      CAA    4 OAO HAA1 HAA2 HAA3
CONECT      OAE    1 CAZ
CONECT      CAU    3 CAT  CBA  CBC
CONECT      CBA    3 CAU  OAP  OAF
CONECT      OAP    2 CBA  CAB
CONECT      CAB    4 OAP HAB1 HAB2 HAB3
CONECT      OAF    1 CBA
CONECT      CBC    4 OAQ  CAU  CAS  HBC
CONECT      CAS    3 CAR  CBC  CAY
CONECT      CAY    3 CAS  CAM  CAN
CONECT      CAM    3 CAY  CAI  HAM
CONECT      CAI    3 CAM  CAW  HAI
CONECT      CAW    3 CAI  OAD  CAJ
CONECT      OAD    2 CAW HOAD
CONECT      CAJ    3 CAW  CAN  HAJ
CONECT      CAN    3 CAY  CAJ  HAN
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HBB    1 CBB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBC    1 CBC
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT     HOAD    1 OAD
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
END   
HET    HZ3             47
HETNAM     HZ3 dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[
HETNAM   2 HZ3 2.2.1]hepta-2,5-diene-2,3-dicarboxylate
FORMUL      HZ3    C22 H18 O7

RESIDUE   HZH     27
CONECT      F2     1 C11
CONECT      C11    4 F2   F1   F3   C10
CONECT      F1     1 C11
CONECT      F3     1 C11
CONECT      C10    3 C11  O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  S    H9   H9A
CONECT      S      2 C9   C8
CONECT      C8     4 S    C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C4   C5
CONECT      C4     3 C6   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C6   C3   H5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    HZH             27
HETSYN     HZH 3-phenethylthio-1,1,1-trifluoropropan-2-one, PETFP
HETNAM     HZH 1,1,1-trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
FORMUL      HZH    C11 H11 F3 O1 S1

RESIDUE   HZN      6
CONECT      N2     3 N1   H1   H2
CONECT      N1     3 N2   H3   H4
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 N1
END   
HET    HZN              6
HETNAM     HZN hydrazine
FORMUL      HZN    H4 N2

RESIDUE   HZP     18
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   OD1  HG
CONECT      CD     4 N    CG   HD   HDA
CONECT      OD1    2 CG  HOD1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT     HOD1    1 OD1
END   
HET    HZP             18
HETNAM     HZP (4S)-4-hydroxy-L-proline
FORMUL      HZP    C5 H9 N1 O3

RESIDUE     I     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    I               36
HETNAM     I   INOSINIC ACID
FORMUL      I      C10 H13 N4 O8 P1

RESIDUE   I01     63
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  O41
CONECT      O43    1 C42
CONECT      O41    2 C42  C37
CONECT      C37    4 O41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I01             63
HETNAM     I01 (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC A
HETNAM   2 I01 CID (3R)-3-[(PYRIDINE-4-CARBONYL)AMINO]-AZEPAN-4-YL EST
HETNAM   3 I01 ER
FORMUL      I01    C27 H26 F1 N3 O6

RESIDUE   I02     69
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N1   C17  H7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C29
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C17    4 C7  H171 H172 H173
CONECT      F1     1 C5
CONECT      C20    4 N3   C21  C22  C30
CONECT      N3     3 C20 HN31 HN32
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C26 H221 H222
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N35    2 N4   C30
CONECT      N4     2 N35  C29
CONECT      C29    3 C11  N4   O4
CONECT      O4     2 C29  C30
CONECT      C30    3 C20  N35  O4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    I02             69
HETNAM     I02 3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIA
HETNAM   2 I02 ZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(ME
HETNAM   3 I02 THYLSULFONYL)AMINO]BENZAMIDE
FORMUL      I02    C28 H30 F1 N5 O4 S1

RESIDUE   I03     71
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N1   C17  H7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C17    4 C7  H171 H172 H173
CONECT      F1     1 C5
CONECT      C18    3 C11  O4   O5
CONECT      O4     2 C18  C19
CONECT      O5     1 C18
CONECT      C19    4 O4   C20 H191 H192
CONECT      C20    4 C19  N3   C21  C22
CONECT      N3     3 C20 HN31 HN32
CONECT      C21    4 C20  O6  H211 H212
CONECT      C22    4 C20  C26 H221 H222
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O6     2 C21  HO6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      HO6    1 O6
END   
HET    I03             71
HETSYN     I03 N-[1-BENZYL-2-HYDROXY-1-(HYDROXYMETHYL)ETHYL]-N'-{[(1R)
HETSYN   2 I03 -1-(4-FLUOROPHENYL)ETHYL]-5-[N-METHYL-N-(METHYLSULFONYL
HETSYN   3 I03 )AMINO]}ISOPHTHALIMIDE
HETNAM     I03 (2S)-2-AMINO-2-BENZYL-3-HYDROXYPROPYL 3-({[(1R)-1-(4-FL
HETNAM   2 I03 UOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFON
HETNAM   3 I03 YL)AMINO]BENZOATE
FORMUL      I03    C28 H32 F1 N3 O6 S1

RESIDUE   I04     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  N41
CONECT      O43    1 C42
CONECT      N41    3 C42  C37  H41
CONECT      C37    4 N41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H41    1 N41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I04             64
HETNAM     I04 N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-
HETNAM   2 I04 BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE
FORMUL      I04    C27 H27 F1 N4 O5

RESIDUE   I05     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C97
CONECT      C97    4 O95 H971 H972 H973
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    4 C51  O41 H421 H422
CONECT      O41    2 C42  C37
CONECT      C37    4 O41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I05             64
HETNAM     I05 (3R,4R)-N-{4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-
HETNAM   2 I05 BENZYLOXY]-AZEPAN-3-YL}-ISONICOTINAMIDE
FORMUL      I05    C27 H28 F1 N3 O5

RESIDUE   I06     34
CONECT      C7     3 C8   C12  H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C7   C11 H121
CONECT      C13    3 C9   O13  N14
CONECT      O13    1 C13
CONECT      N14    3 C13  N15  CA
CONECT      N15    3 N14  C16  H15
CONECT      C16    3 C10  N15  O16
CONECT      O16    1 C16
CONECT      CA     4 N14  CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT      H15    1 N15
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
END   
HET    I06             34
HETNAM     I06 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE
FORMUL      I06    C16 H14 N2 O2

RESIDUE   I08     64
CONECT      F96    1 C76
CONECT      C76    3 F96  C75  C71
CONECT      C75    3 C76  O95  C74
CONECT      O95    2 C75  C98
CONECT      C98    4 O95 H981 H982 H983
CONECT      C74    3 C75  C73  H74
CONECT      C73    3 C74  C72  H73
CONECT      C72    3 C73  O92  C71
CONECT      O92    2 C72  H92
CONECT      C71    3 C76  C72  C61
CONECT      C61    3 C71  O62  C54
CONECT      O62    1 C61
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  C41  H42
CONECT      C41    3 C42  C37  H41
CONECT      C37    4 C41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    I08             64
HETNAM     I08 (3R,4S)-N-(4-{TRANS-2-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-
HETNAM   2 I08 BENZOYL)-PHENYL]-VINYL}-AZEPAN-3-YL)-ISONICOTINAMIDE
FORMUL      I08    C28 H28 F1 N3 O4

RESIDUE   I09     68
CONECT      C1     4 C10  N1   C2   H1
CONECT      C10    3 C1   N11  O10
CONECT      N11    3 C10  C12  H2
CONECT      C12    4 N11  C13  H3   H4
CONECT      C13    4 C12  C14  H5   H6
CONECT      C14    4 C13  O14  C15  H7
CONECT      O14    2 C14  H8
CONECT      C15    4 C14  O15  H9   H10
CONECT      O15    2 C15  H11
CONECT      O10    1 C10
CONECT      N1     3 C1   C4   H12
CONECT      C2     4 C1   C21  C3   H14
CONECT      C21    3 C2   C26  C22
CONECT      C26    3 C21  C25  H15
CONECT      C25    3 C26  C24  H16
CONECT      C22    3 C21  C23  H17
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C25  C23  H18
CONECT      C3     4 C2   C37  C31  C4
CONECT      C37    2 C3   N37
CONECT      N37    1 C37
CONECT      C31    3 C3   C32  C36
CONECT      C32    3 C31  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C36    3 C31  C35  H21
CONECT      C35    3 C36  C34  H22
CONECT      C34    3 C33  C35  CL3
CONECT      CL3    1 C34
CONECT      C4     4 N1   C3   C41  H23
CONECT      C41    4 C4   C42  H24  H25
CONECT      C42    4 C41  C45  C44  C43
CONECT      C45    4 C42  H26  H27  H28
CONECT      C44    4 C42  H29  H30  H31
CONECT      C43    4 C42  H32  H33  H34
CONECT      H1     1 C1
CONECT      H2     1 N11
CONECT      H3     1 C12
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C13
CONECT      H7     1 C14
CONECT      H8     1 O14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 O15
CONECT      H12    1 N1
CONECT      H14    1 C2
CONECT      H15    1 C26
CONECT      H16    1 C25
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C36
CONECT      H22    1 C35
CONECT      H23    1 C4
CONECT      H24    1 C41
CONECT      H25    1 C41
CONECT      H26    1 C45
CONECT      H27    1 C45
CONECT      H28    1 C45
CONECT      H29    1 C44
CONECT      H30    1 C44
CONECT      H31    1 C44
CONECT      H32    1 C43
CONECT      H33    1 C43
CONECT      H34    1 C43
END   
HET    I09             68
HETNAM     I09 (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyan
HETNAM   2 I09 o-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-
HETNAM   3 I09 prolinamide
FORMUL      I09    C27 H33 Cl2 N3 O3

RESIDUE   I0G     39
CONECT      C4     4 C6   C2   C23  H4
CONECT      C6     3 C4   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  O9
CONECT      C10    3 C8   C11  H10
CONECT      C17    3 C16  C18  H17
CONECT      C21    3 C22  C19  H21
CONECT      C22    3 C21  C16  H22
CONECT      C24    4 C1   C23 H241 H242
CONECT      C1     4 C24  C2  H11A  H12
CONECT      C2     4 C4   C1   C14  H2
CONECT      O9     2 C8   HO9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  O13
CONECT      O13    2 C12  C14
CONECT      C14    4 C2   O13  C16  H14
CONECT      C16    3 C17  C22  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C21  C18  O20
CONECT      O20    2 C19 HO20
CONECT      C23    4 C4   C24 H231 H232
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    I0G             39
HETNAM     I0G (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR
HETNAM   2 I0G OCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      I0G    C18 H18 O3

RESIDUE   I0P     44
CONECT      O21    2 P1   H21
CONECT      P1     4 O21  O41  O31  O11
CONECT      O41    2 P1   H41
CONECT      O31    1 P1
CONECT      O11    2 P1   C1
CONECT      C1     4 O11  C6   C2   H1
CONECT      C6     4 C1   O16  C5   H6
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O46  O26  O36
CONECT      O46    2 P6   H46
CONECT      O26    2 P6   H26
CONECT      O36    1 P6
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O45  O35  O25
CONECT      O45    1 P5
CONECT      O35    2 P5   H35
CONECT      O25    2 P5   H25
CONECT      C2     4 C1   O12  C3   H2
CONECT      O12    2 C2   H12
CONECT      C3     4 C2   O13  C4   H3
CONECT      O13    2 C3   H13
CONECT      C4     4 C5   C3   O14  H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O24  O44  O34
CONECT      O24    1 P4
CONECT      O44    2 P4   H44
CONECT      O34    2 P4   H34
xxCONECT      H21    1 O21
xxCONECT      H41    1 O41
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
xxCONECT      H46    1 O46
xxCONECT      H26    1 O26
CONECT      H4     1 C4
xxCONECT      H35    1 O35
xxCONECT      H25    1 O25
CONECT      H12    1 O12
CONECT      H3     1 C3
CONECT      H13    1 O13
xxCONECT      H44    1 O44
xxCONECT      H34    1 O34
END   
HET    I0P             44
HETNAM     I0P D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
FORMUL      I0P    C6 H16 O18 P4

RESIDUE   I0X     74
CONECT      C10    3 O2   O3   N1
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12  H10  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N1     3 C10  C1   H1
CONECT      C1     4 N1   C2   C3   H2
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   H3   H4
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C6   H9
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C9   C8   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      N2     3 C2   C25  H12
CONECT      C18    3 C20  C27  C28
CONECT      O4     2 C19  C24
CONECT      C19    3 O4   C29  C30
CONECT      C20    4 C18  C25  H18  H19
CONECT      C23    4 C24  H26  H27  H28
CONECT      C22    4 C24  H23  H24  H25
CONECT      C21    4 C24  H20  H21  H22
CONECT      C24    4 O4   C23  C22  C21
CONECT      C26    3 C25  O5   C31
CONECT      C25    4 N2   C20  C26  H29
CONECT      C27    3 C18  C29  H30
CONECT      C28    3 C18  C30  H31
CONECT      C29    3 C19  C27  H32
CONECT      C30    3 C19  C28  H33
CONECT      O5     1 C26
CONECT      C31    3 C26  N3   H34
CONECT      N3     2 C31  N4
CONECT      N4     1 N3
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 N2
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H26    1 C23
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H23    1 C22
CONECT      H24    1 C22
CONECT      H25    1 C22
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H29    1 C25
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C31
END   
HET    I0X             74
HETSYN     I0X Z-Phe-Tyr(t-Bu)-diazomethylketone
HETNAM     I0X Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybe
HETNAM   2 I0X nzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide
FORMUL      I0X    C31 H34 N4 O5

RESIDUE   I0Y     75
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H2   H2A
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      N1     3 C1   C9   HN1
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 C9   O3   N2
CONECT      O3     1 C10
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      N2     3 C10  C19  HN2
CONECT      O4     1 C20
CONECT      O5     2 C24  C26
CONECT      O6     2 C21  HO6
CONECT      C18    4 C19  C23  H18 H18A
CONECT      C19    4 N2   C18  C20  H19
CONECT      C20    3 O4   C19  C21
CONECT      C21    4 O6   C20  H21 H21A
CONECT      C23    3 C18  C28  C27
CONECT      C24    3 O5   C30  C29
CONECT      C25    4 C26  H25 H25A H25B
CONECT      C26    4 O5   C25  C32  C33
CONECT      C28    3 C23  C30  H28
CONECT      C27    3 C23  C29  H27
CONECT      C30    3 C24  C28  H30
CONECT      C29    3 C24  C27  H29
CONECT      C32    4 C26  H32 H32A H32B
CONECT      C33    4 C26  H33 H33A H33B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N2
CONECT      HO6    1 O6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    I0Y             75
HETSYN     I0Y Z-Phe-Tyr(OBut)-COCHO
HETNAM     I0Y Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyph
HETNAM   2 I0Y enyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
FORMUL      I0Y    C31 H36 N2 O6

RESIDUE   I10     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C9   C14  C16  H13
CONECT      C14    3 C13  N29  O15
CONECT      C16    4 C13  C17 H161 H162
CONECT      C20    4 C17 H201 H202 H203
CONECT      C24    4 C17 H241 H242 H243
CONECT      N29    3 C14  C30  HN2
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  C35  O34  H31
CONECT      C35    4 C31  N36 H351 H352
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O15    1 C14
CONECT      C17    4 C16  C20  C24  H17
CONECT      O34    2 C31  HO3
CONECT      N36    3 C35  S39  HN3
CONECT      S39    4 N36  O40  O41  C42
CONECT      O40    1 S39
CONECT      O41    1 S39
CONECT      C42    3 S39  N43  C47
CONECT      N43    2 C42  C44
CONECT      C44    3 N43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HN2    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      HO3    1 O34
CONECT      HN3    1 N36
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    I10             65
HETNAM     I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSU
HETNAM   2 I10 LFONYL)AMINO-2-PROPANONE
FORMUL      I10    C26 H31 N3 O4 S1

RESIDUE   I11     68
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   S19  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      S19    4 C3   O43  O44  N20
CONECT      O43    1 S19
CONECT      O44    1 S19
CONECT      N20    3 S19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  O42  N23
CONECT      O42    1 C22
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25  C34  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  H31
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C24  O41  N35
CONECT      O41    1 C34
CONECT      N35    3 C34  C36  C40
CONECT      C36    4 N35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 N35  C39 H401 H402
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    I11             68
HETNAM     I11 [[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHY
HETNAM   2 I11 L]ALANYL]PIPERIDINE
FORMUL      I11    C22 H36 N5 O4 S1 1+

RESIDUE   I12     90
CONECT      N1     2 C1   O1
CONECT      C1     3 N1   C2   C5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   H41  H42  H43
CONECT      O1     2 N1   C3
CONECT      C5     3 C1   O2   N2
CONECT      O2     1 C5
CONECT      N2     3 C5   C6   HN2
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     3 C6   O3   N3
CONECT      O3     1 C7
CONECT      C8     4 C6   H81  H82  H83
CONECT      N3     3 C7   C9   HN3
CONECT      C9     4 N3   C10  C13  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C13    3 C9   O4   N4
CONECT      O4     1 C13
CONECT      N4     3 C13  C14  HN4
CONECT      C14    4 N4   C15  C19  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C14  O5   N5
CONECT      O5     1 C19
CONECT      N5     3 C19  C20  HN5
CONECT      C20    4 N5   C21  C26  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O6   O7
CONECT      O6     1 C23
CONECT      O7     2 C23  C24
CONECT      C24    4 O7   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C20  C27 H261 H262
CONECT      C27    4 C26  C28  C30  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N6  H291 H292
CONECT      N6     3 C29  C30  HN6
CONECT      C30    3 C27  N6   O8
CONECT      O8     1 C30
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN6    1 N6
END   
HET    I12             90
HETSYN     I12 (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-MET
HETSYN   2 I12 HYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYR
HETSYN   3 I12 YLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)
HETSYN   4 I12 -PENT-2-ENOIC ACID ETHYL ESTER
HETNAM     I12 N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~
HETNAM   2 I12 1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]M
HETNAM   3 I12 ETHYL}BUT-2-ENYL)-L-LEUCINAMIDE
FORMUL      I12    C30 H46 N6 O8

RESIDUE   I15     31
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   O5   C6
CONECT      C3     3 C1   N7   C8
CONECT      C4     3 C1   N9   C10
CONECT      O5     2 C2   C11
CONECT      C6     3 C2   C12  F1
CONECT      N7     3 C3   N9   H7
CONECT      C8     3 C3   C12  H8
CONECT      N9     2 C4   N7
CONECT      C10    4 C4  H101 H102 H103
CONECT      C11    3 O5   C13  C14
CONECT      C12    3 C6   C8   H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C11  C16  H14
CONECT      C15    3 C13  C17  C18
CONECT      C16    3 C14  C17  C19
CONECT      C17    3 C15  C16  H17
CONECT      C18    2 C15  N1
CONECT      C19    2 C16  N23
CONECT      N23    1 C19
CONECT      F1     1 C6
CONECT      N1     1 C18
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
END   
HET    I15             31
HETNAM     I15 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-d
HETNAM   2 I15 icarbonitrile
FORMUL      I15    C16 H9 F1 N4 O1

RESIDUE   I17     61
CONECT      C26    4 N9   C30  C27 H261
CONECT      N9     3 C26  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N10
CONECT      C6     3 N1   C5   N18
CONECT      N1     2 C2   C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H81
CONECT      N18    3 C6   C19 H181
CONECT      C19    4 N18  C20 H191 H192
CONECT      C25    3 C24  C20 H251
CONECT      C24    3 C25  C23 H241
CONECT      C23    3 C24  C22 H231
CONECT      C22    3 C23  C21 H221
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C19  C25  C21
CONECT      N10    3 C2   C11 H101
CONECT      C11    4 N10  C16  C12 H111
CONECT      C14    4 C15  C13  N17 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C14  C12 H131 H132
CONECT      N17    3 C14 H171 H172
CONECT      C30    4 C26  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C29  C27 H281 H282
CONECT     H261    1 C26
CONECT      H81    1 C8
CONECT     H181    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     H221    1 C22
CONECT     H211    1 C21
CONECT     H101    1 N10
CONECT     H111    1 C11
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    I17             61
HETNAM     I17 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-C
HETNAM   2 I17 YCLOPENTYLPURINE
FORMUL      I17    C23 H31 N7

RESIDUE   I18     34
CONECT      N1     3 C5   C2   H1
CONECT      C5     4 N1   C51  C4   H2
CONECT      C51    3 C5   C56  C52
CONECT      C4     4 C5   C41  N3   H3
CONECT      C41    3 C4   C42  C46
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   C21
CONECT      C21    4 C2   H4   H5   H6
CONECT      C56    3 C51  C55  H7
CONECT      C55    3 C56  C54  H8
CONECT      C54    3 C55  CL5  C53
CONECT      CL5    1 C54
CONECT      C53    3 C54  C52  H9
CONECT      C52    3 C51  C53  H10
CONECT      C42    3 C41  C43  H11
CONECT      C43    3 C42  C44  H12
CONECT      C44    3 C43  CL4  C45
CONECT      CL4    1 C44
CONECT      C45    3 C44  C46  H13
CONECT      C46    3 C41  C45  H14
CONECT      H1     1 N1
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C21
CONECT      H7     1 C56
CONECT      H8     1 C55
CONECT      H9     1 C53
CONECT      H10    1 C52
CONECT      H11    1 C42
CONECT      H12    1 C43
CONECT      H13    1 C45
CONECT      H14    1 C46
END   
HET    I18             34
HETNAM     I18 (4S,5R)-4,5-bis(4-chlorophenyl)-2-methyl-4,5-dihydro-1H
HETNAM   2 I18 -imidazole
FORMUL      I18    C16 H14 Cl2 N2

RESIDUE   I19     63
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      N1     3 C2   C4   C7
CONECT      C4     3 N1   C5   N2
CONECT      C5     4 C4  H51C H52C H53C
CONECT      N2     2 C4   C6
CONECT      C6     3 N2   C7   H6
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   N3   C24
CONECT      N3     2 C8   C9
CONECT      C9     3 N3   N4   N7
CONECT      N4     3 C9   C10  H4
CONECT      C10    3 N4   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  O1   N5
CONECT      O1     1 C16
CONECT      N5     3 C16  C17  C20
CONECT      C17    4 N5   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  N6   H19
CONECT      C20    4 N5   C19 H201 H202
CONECT      N6     3 C19  C21  C22
CONECT      C21    4 N6  H211 H212 H213
CONECT      C22    4 N6  H221 H222 H223
CONECT      N7     2 C9   C23
CONECT      C23    3 N7   C24  H23
CONECT      C24    3 C8   C23  F1
CONECT      F1     1 C24
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H6     1 C6
CONECT      H4     1 N4
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 C23
END   
HET    I19             63
HETNAM     I19 N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}p
HETNAM   2 I19 henyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidaz
HETNAM   3 I19 ol-5-yl]pyrimidin-2-amine
FORMUL      I19    C24 H30 F1 N7 O1

RESIDUE   I1E     20
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H8   H7
CONECT      C9     4 C8   H9   H9A  H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H7     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C9
END   
HET    I1E             20
HETSYN     I1E 1-phenyl-2-propen-1-one, bound form
HETNAM     I1E 1-phenylpropan-1-one
FORMUL      I1E    C9 H10 O1

RESIDUE   I1H     64
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C7
CONECT      O8     2 C2   C9
CONECT      C9     4 O8   C10 H9C1 H9C2
CONECT      C10    4 C9   C13 H101 H102
CONECT      C13    3 C10  C16  C20
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19 CL22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19 CL21
CONECT     CL21    1 C20
CONECT     CL22    1 C18
CONECT      C23    3 C4   N24  O52
CONECT      N24    3 C23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C29  C33  H26
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C43
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    4 C26  C32 H331 H332
CONECT      C43    3 N31  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  N46  H45
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      O52    1 C23
CONECT      C7     4 O7  H7C1 H7C2 H7C3
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    I1H             64
HETNAM     I1H 3-[2-(2,4-DICHLOROPHENYL)ETHOXY]-4-METHOXY-N-[(1-PYRIDI
HETNAM   2 I1H N-4-YLPIPERIDIN-4-YL)METHYL]BENZAMIDE
FORMUL      I1H    C27 H29 Cl2 N3 O3

RESIDUE   I1N     22
CONECT      C1     3 C2   C6   O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    I1N             22
HETNAM     I1N (2S,3R,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXANONE
FORMUL      I1N    C6 H10 O6

RESIDUE   I1P     56
CONECT      C22    3 C17  C21  H22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C10  C9   N4
CONECT      C6     3 C1   N5   H6
CONECT      C3     3 C2   N4   N8
CONECT      N5     2 C6   N4
CONECT      C11    3 C10  C13  H11
CONECT      C10    3 C7   C11  N15
CONECT      C9     3 C7   N8   H9
CONECT      C17    3 C22  C18  N16
CONECT      C14    3 N15  N13  N16
CONECT      C13    3 C11  N13  H13
CONECT      N15    2 C10  C14
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S23
CONECT      N4     3 C7   C3   N5
CONECT      N8     2 C3   C9
CONECT      N13    2 C14  C13
CONECT      N16    3 C17  C14  H16
CONECT      C21    3 C22  C20  H21
CONECT      S23    4 C20  N24  O31  O32
CONECT      N24    3 S23  C25  H24
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O31    1 S23
CONECT      O32    1 S23
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    I1P             56
HETSYN     I1P N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZ
HETSYN   2 I1P IN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
HETNAM     I1P 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-
FORMUL      I1P    C21 H24 N8 O2 S1

RESIDUE   I20     74
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   N3   P4   H2
CONECT      O5     1 P4
CONECT      C7     4 C8   P4   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C8   N34  O33
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C27    4 C32  C28 H271 H272
CONECT      N29    3 C28 H291 H292
CONECT      C30    3 C32  O31  N3
CONECT      C32    4 C27  C30 H321 H322
CONECT      C35    4 N34  C37  C36  H35
CONECT      NZ     1 CE
CONECT      CE     2 NZ   CD
CONECT      CD     4 CE   CG   N    HD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    HA1  HA2
CONECT      N      3 CD   CA   C
CONECT      C      3 N    O    C28
CONECT      O      1 C
CONECT      C28    4 C27  N29  C    H28
CONECT      O31    1 C30
CONECT      N3     3 C2   C30  HN3
CONECT      P4     4 C2   O5   C7   O6
CONECT      O6     2 P4   HO6
CONECT      N34    3 C10  C35 HN34
CONECT      C37    3 C35  O39  O38
CONECT      O39    2 C37 HO39
CONECT      O38    1 C37
CONECT      C36    4 C35 H361 H362 H363
CONECT      O33    1 C10
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      HD     1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H28    1 C28
CONECT      HN3    1 N3
xxCONECT      HO6    1 O6
CONECT     HN34    1 N34
CONECT     HO39    1 O39
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    I20             74
HETNAM     I20 (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-c
HETNAM   2 I20 yanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydrox
HETNAM   3 I20 y)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid
FORMUL      I20    C25 H36 N5 O7 P1

RESIDUE   I21     67
CONECT      C3     3 C4   C8   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C36
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C3   N2   O1
CONECT      C10    4 C7   O3  H101 H102
CONECT      O3     2 C10  C29
CONECT      N2     2 C9   C11
CONECT      C11    3 N2   C13  C23
CONECT      C12    4 N3   C14  C29  C30
CONECT      C13    3 C11  C27  H13
CONECT      C27    3 C13  C15  H27
CONECT      N3     3 C12 HN31 HN32
CONECT      C14    4 C12  C17 H141 H142
CONECT      C15    3 C27  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C29    3 O3   C12  O2
CONECT      C30    4 C12 H301 H302 H303
CONECT      O1     1 C9
CONECT      O2     1 C29
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C37
CONECT      C36    3 C5   C31  C35
CONECT      C37    2 C35  N1
CONECT      N1     1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    I21             67
HETNAM     I21 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-
HETNAM   2 I21 azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,1
HETNAM   3 I21 4,17,19-octaen-19-yl]benzonitrile
FORMUL      I21    C34 H27 N3 O3

RESIDUE   I22     33
CONECT      O8     2 P1   HO8
CONECT      P1     4 O8   O9   O10  O7
CONECT      O9     1 P1
CONECT      O10    2 P1  HO10
CONECT      O7     2 P1   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
xxCONECT      HO8    1 O8
xxCONECT     HO10    1 O10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    I22             33
HETSYN     I22 7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE; SEDOHEPTULOSE 7-PHO
HETSYN   2 I22 SPHATE
HETNAM     I22 D-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE
FORMUL      I22    C7 H15 O10 P1

RESIDUE   I23     62
CONECT      O28    1 C9
CONECT      C9     3 O28  N8   C10
CONECT      N8     3 C9   C7   H1
CONECT      C7     4 N8   C6   C1   H2
CONECT      C6     4 C7   C5   H3   H4
CONECT      C5     4 C6   C4   H5   H6
CONECT      C4     4 C5   C3   H7   H8
CONECT      C3     4 C4   C2   H9   H10
CONECT      C2     4 C3   C1   H11  H12
CONECT      C1     4 C7   C2   H13  H14
CONECT      C10    4 C9   C27  C11  H15
CONECT      C27    4 C10  C26  H16  H17
CONECT      C26    4 C27  N13  H18  H19
CONECT      N13    3 C26  C12  S14
CONECT      C12    4 N13  C11  H20  H21
CONECT      C11    4 C10  C12  H22  H23
CONECT      S14    4 N13  O15  O25  C16
CONECT      O15    1 S14
CONECT      O25    1 S14
CONECT      C16    3 S14  C23  C17
CONECT      C23    3 C16  C24  C22
CONECT      C24    4 C23  H24  H25  H26
CONECT      C22    3 C23  C20  H27
CONECT      C20    3 C22  C21  C19
CONECT      C21    4 C20  H28  H29  H30
CONECT      C19    3 C20  C17  H31
CONECT      C17    3 C16  C19  C18
CONECT      C18    4 C17  H32  H33  H34
CONECT      H1     1 N8
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C10
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C22
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C19
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C18
END   
HET    I23             62
HETNAM     I23 N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperi
HETNAM   2 I23 dine-4-carboxamide
FORMUL      I23    C22 H34 N2 O3 S1

RESIDUE   I24     60
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   N3   O11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C6   N10
CONECT      C5     3 N1   C6   N9
CONECT      C6     3 C4   C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C5   C8   C24
CONECT      N10    3 C4   C12  H10
CONECT      O11    2 C2   C20
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 N14  C18 H191 H192
CONECT      C20    4 O11  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 N9   C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  F31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  F32
CONECT      F31    1 C26
CONECT      F32    1 C30
CONECT      H10    1 N10
CONECT      H8     1 C8
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    I24             60
HETNAM     I24 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethy
HETNAM   2 I24 l)-9H-purin-6-amine
FORMUL      I24    C22 H28 F2 N6 O2

RESIDUE   I25     65
CONECT      O17    2 C15  H17
CONECT      C15    3 O17  O16  C13
CONECT      O16    1 C15
CONECT      C13    4 C15  N14  C11  H13
CONECT      N14    3 C13  C1   H14
CONECT      C1     3 N14  C6   C2
CONECT      C6     3 C1   C4   H6
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   C18  C5
CONECT      C18    3 C3   N20  N19
CONECT      N20    2 C18  H20
CONECT      N19    3 C18 H191 H192
CONECT      C5     3 C3   C2   H5
CONECT      C2     3 C1   C5   H2
CONECT      C11    3 C13  C8   C9
CONECT      C8     3 C11  C7   H8
CONECT      C9     3 C11  C10  H9
CONECT      C10    3 C9   C21  C12
CONECT      C21    4 C10  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C12    3 C10  C7   H12
CONECT      C7     3 C8   C12  O23
CONECT      O23    2 C7   C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25  N29 H281 H282
CONECT      N29    3 C28  C31  C30
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      H17    1 O17
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H20    1 N20
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H12    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    I25             65
HETNAM     I25 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETH
HETNAM   2 I25 YLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID
FORMUL      I25    C24 H34 N4 O3

RESIDUE   I26     65
CONECT      O17    1 C15
CONECT      C15    3 O17  O16  C13
CONECT      O16    2 C15  H16
CONECT      C13    4 C15  N14  C11  H13
CONECT      N14    3 C13  C1   H14
CONECT      C1     3 N14  C6   C2
CONECT      C6     3 C1   C4   H6
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   C18  C5
CONECT      C18    3 C3   N20  N19
CONECT      N20    3 C18 H201 H202
CONECT      N19    2 C18  H19
CONECT      C5     3 C3   C2   H5
CONECT      C2     3 C1   C5   H2
CONECT      C11    3 C13  C8   C9
CONECT      C8     3 C11  C7   F20
CONECT      C9     3 C11  C10  H9
CONECT      C10    3 C9   C21  C12
CONECT      C21    4 C10  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C12    3 C10  C7   H12
CONECT      C7     3 C8   C12  O23
CONECT      O23    2 C7   C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  C28
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25  N29 H281 H282
CONECT      N29    3 C28  C31  C30
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      F20    1 C8
CONECT      H16    1 O16
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H19    1 N19
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H9     1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H12    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    I26             65
HETNAM     I26 (2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO
HETNAM   2 I26 )-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC 
HETNAM   3 I26 ACID
FORMUL      I26    C24 H33 F1 N4 O3

RESIDUE   I29     71
CONECT      N1     3 C5   C2   C10
CONECT      C5     4 N1   C57  C51  C4
CONECT      C57    4 C5   H1   H2   H3
CONECT      C51    3 C5   C56  C52
CONECT      C4     4 C5   C47  C41  N3
CONECT      C47    4 C4   H4   H5   H6
CONECT      C41    3 C4   C42  C46
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   C21
CONECT      C21    4 C2   H10  H11  H12
CONECT      C56    3 C51  C55  H13
CONECT      C55    3 C56  C54  H14
CONECT      C54    3 C55  CL5  C53
CONECT      CL5    1 C54
CONECT      C53    3 C54  C52  H15
CONECT      C52    3 C51  C53  H16
CONECT      C42    3 C41  C43  H17
CONECT      C43    3 C42  C44  H18
CONECT      C44    3 C43  CL4  C45
CONECT      CL4    1 C44
CONECT      C45    3 C44  C46  H19
CONECT      C46    3 C41  C45  H20
CONECT      C10    3 N1   O10  N10
CONECT      O10    1 C10
CONECT      N10    3 C10  C14  C11
CONECT      C14    4 N10  C13  H21  H22
CONECT      C13    4 C14  N12  H23  H24
CONECT      N12    3 C13  C12  C15
CONECT      C12    4 N12  C11  H26  H27
CONECT      C11    4 N10  C12  H28  H29
CONECT      C16    4 C17  C15  H30  H31
CONECT      C17    4 C16  S17  H32  H33
CONECT      S17    4 C17  C19  O17  O18
CONECT      C19    4 S17  H34  H35  H36
CONECT      O17    1 S17
CONECT      O18    1 S17
CONECT      C15    4 N12  C16  H37  H38
CONECT      H1     1 C57
CONECT      H2     1 C57
CONECT      H3     1 C57
CONECT      H4     1 C47
CONECT      H5     1 C47
CONECT      H6     1 C47
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C56
CONECT      H14    1 C55
CONECT      H15    1 C53
CONECT      H16    1 C52
CONECT      H17    1 C42
CONECT      H18    1 C43
CONECT      H19    1 C45
CONECT      H20    1 C46
CONECT      H21    1 C14
CONECT      H22    1 C14
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C15
CONECT      H38    1 C15
END   
HET    I29             71
HETNAM     I29 [(4S,5R)-4,5-bis(4-chlorophenyl)-2,4,5-trimethyl-4,5-di
HETNAM   2 I29 hydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]pip
HETNAM   3 I29 erazin-1-yl}methanone
FORMUL      I29    C27 H34 Cl2 N4 O3 S1

RESIDUE   I2A    180
CONECT      C20    4 C01  H1   H2   H3
CONECT      C25    4 C26  C24  H4   H5
CONECT      C26    3 C25  N06  O03
CONECT      C27    4 C05  H6   H7   H8
CONECT      C30    3 N07  C29  O04
CONECT      C31    3 C32  C08  H9
CONECT      C32    3 C31  C33  H10
CONECT      C35    4 C12  H11  H12  H13
CONECT      C36    4 C37  C13  H14  H15
CONECT      C37    4 C36  C38  H16  H17
CONECT      C38    3 C37  N09  O06
CONECT      C41    4 C42  C17  H18  H19
CONECT      C42    4 C41  C43  H20  H21
CONECT      C43    3 C42  N10  O07
CONECT      C10    3 C11  C09  H22
CONECT      C11    3 C10  C12  N03
CONECT      C12    4 C35  C11  C13  C34
CONECT      C46    4 C47  N10  H25  H26
CONECT      C47    4 C46  C48  O10  H27
CONECT      C13    4 C36  C12  C14  H28
CONECT      C48    4 C47  H29  H30  H31
CONECT      C49    4 C50  N12  O13  H32
CONECT      C50    4 C49  C51  O14  H33
CONECT      C14    3 C13  C15  N03
CONECT      C15    3 C14  C16  C39
CONECT      C53    4 C52  O    H36  H37
CONECT      C16    3 C15  C17  N04
CONECT      C17    4 C41  C16  C18  C40
CONECT      C54    3 N12  N    H39
CONECT      C55    3 C56  C60  H40
CONECT      C56    3 C55  C57  C61
CONECT      C57    3 C56  C58  C
CONECT      C18    4 C17  C19  C44  H41
CONECT      C60    3 C55  N    C59
CONECT      C61    4 C56  H42  H43  H44
CONECT      C19    4 C18  N04  C01  H45
CONECT      P      4 O09  O10  O11  O12
CONECT      N01    3 CO   C01  C04
CONECT      N02    3 CO   C06  C09
CONECT      N03    3 CO   C11  C14
CONECT      N04    3 CO   C16  C19
CONECT      N05    3 C23  H46  H47
CONECT      N06    3 C26  H48  H49
CONECT      N07    3 C30  H50  H51
CONECT      N08    3 C33  H52  H53
CONECT      N09    3 C38  H54  H55
CONECT      N10    3 C43  C46  H56
CONECT      N11    3 C45  H57  H58
CONECT      N12    3 C49  C54  C59
CONECT      N      3 CO   C54  C60
CONECT      C01    4 C20  C19  N01  C02
CONECT      C02    4 C01  C03  C21  C22
CONECT      C03    4 C02  C04  C24  H59
CONECT      C04    3 N01  C03  C05
CONECT      C05    3 C27  C04  C06
CONECT      C06    3 N02  C05  C07
CONECT      C07    4 C06  C08  C28  C29
CONECT      C08    4 C31  C07  C09  H63
CONECT      C09    3 C10  N02  C08
CONECT      C21    4 C02  H65  H66  H67
CONECT      C22    4 C02  C23  H68  H69
CONECT      C23    3 N05  C22  O02
CONECT      C24    4 C25  C03  H70  H71
CONECT      C28    4 C07  H72  H73  H74
CONECT      C29    4 C30  C07  H75  H76
CONECT      C33    3 C32  N08  O05
CONECT      C34    4 C12  H77  H78  H79
CONECT      C39    4 C15  H80  H81  H82
CONECT      C40    4 C17  H83  H84  H85
CONECT      C44    4 C18  C45  H86  H87
CONECT      C45    3 N11  C44  O08
CONECT      C51    4 C50  C52  O09  H88
CONECT      C52    4 C53  C51  O13  H89
CONECT      C58    3 C57  C59  H90
CONECT      C59    3 C60  N12  C58
CONECT      C      4 C57  H91  H92  H93
CONECT      O01    2 CO   H98
CONECT      O02    1 C23
CONECT      O03    1 C26
CONECT      O04    1 C30
CONECT      O05    1 C33
CONECT      O06    1 C38
CONECT      O07    1 C43
CONECT      O08    1 C45
CONECT      O09    2 P    C51
CONECT      O10    2 C47  P
CONECT      O11    2 P    H95
CONECT      O12    1 P
CONECT      O13    2 C49  C52
CONECT      O14    2 C50  H96
CONECT      O      2 C53  H97
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C27
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C35
CONECT      H12    1 C35
CONECT      H13    1 C35
CONECT      H14    1 C36
CONECT      H15    1 C36
CONECT      H16    1 C37
CONECT      H17    1 C37
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C42
CONECT      H21    1 C42
CONECT      H22    1 C10
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H27    1 C47
CONECT      H28    1 C13
CONECT      H29    1 C48
CONECT      H30    1 C48
CONECT      H31    1 C48
CONECT      H32    1 C49
CONECT      H33    1 C50
CONECT      H36    1 C53
CONECT      H37    1 C53
CONECT      H39    1 C54
CONECT      H40    1 C55
CONECT      H41    1 C18
CONECT      H42    1 C61
CONECT      H43    1 C61
CONECT      H44    1 C61
CONECT      H45    1 C19
CONECT      H46    1 N05
CONECT      H47    1 N05
CONECT      H48    1 N06
CONECT      H49    1 N06
CONECT      H50    1 N07
CONECT      H51    1 N07
CONECT      H52    1 N08
CONECT      H53    1 N08
CONECT      H54    1 N09
CONECT      H55    1 N09
CONECT      H56    1 N10
CONECT      H57    1 N11
CONECT      H58    1 N11
CONECT      H59    1 C03
CONECT      H63    1 C08
CONECT      H65    1 C21
CONECT      H66    1 C21
CONECT      H67    1 C21
CONECT      H68    1 C22
CONECT      H69    1 C22
CONECT      H70    1 C24
CONECT      H71    1 C24
CONECT      H72    1 C28
CONECT      H73    1 C28
CONECT      H74    1 C28
CONECT      H75    1 C29
CONECT      H76    1 C29
CONECT      H77    1 C34
CONECT      H78    1 C34
CONECT      H79    1 C34
CONECT      H80    1 C39
CONECT      H81    1 C39
CONECT      H82    1 C39
CONECT      H83    1 C40
CONECT      H84    1 C40
CONECT      H85    1 C40
CONECT      H86    1 C44
CONECT      H87    1 C44
CONECT      H88    1 C51
CONECT      H89    1 C52
CONECT      H90    1 C58
CONECT      H91    1 C
CONECT      H92    1 C
CONECT      H93    1 C
xxCONECT      H95    1 O11
CONECT      H96    1 O14
CONECT      H97    1 O
CONECT      H98    1 O01
END   
HET    I2A            180
HETNAM     I2A Hydroxocobalamin
FORMUL      I2A    C62 H88 Co1 N13 O15 P1

RESIDUE   I2C     59
CONECT      O8     1 C8
CONECT      C8     3 O8   C7   H8
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 N1   C7   C5
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C4     3 C3   C5   O3P
CONECT      O3P    2 C4   P1
CONECT      P1     4 O3P  O2P  O1P  O5'
CONECT      O2P    2 P1  HO2P
CONECT      O1P    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A HN2A HN2B
CONECT      N1A    3 C2A  C6A HN1A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      C6A    3 N1A  C5A  O6A
CONECT      O6A    1 C6A
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HN2A    1 N2A
CONECT     HN2B    1 N2A
CONECT     HN1A    1 N1A
CONECT      H8A    1 C8A
END   
HET    I2C             59
HETNAM     I2C 5'-O-[(S)-hydroxy{[2-hydroxy-3,5-dimethyl-6-(2-oxoethyl
HETNAM   2 I2C )pyridin-4-yl]oxy}phosphoryl]guanosine
FORMUL      I2C    C19 H23 N6 O10 P1

RESIDUE   I2E     24
CONECT      C4     3 C5   C3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C3     3 C4   C2   O3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C7
CONECT      C7     4 C1   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   H1
CONECT      C20    4 O4   O3  H201 H202
CONECT      O2     1 C9
CONECT      O4     2 C4   C20
CONECT      O3     2 C3   C20
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H1     1 O1
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    I2E             24
HETNAM     I2E 3-(1,3-benzodioxol-5-yl)propanoic acid
FORMUL      I2E    C10 H10 O4

RESIDUE   I2H     50
CONECT      N7     3 C6   HN7 HN7A
CONECT      C6     3 N7   N5   C8
CONECT      N5     2 C6   C3
CONECT      C3     3 N5   N4   N2
CONECT      N4     3 C3   HN4 HN4A
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   C8   H1
CONECT      C8     3 C6   C1   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C21  C11
CONECT      C21    3 C10  C18  H21
CONECT      C18    3 C21  O19  C15
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C15    3 C18  C12  O16
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      C27    4 C11  C28  H27 H27A
CONECT      C28    4 C27  C14  H28 H28A
CONECT      C14    4 O13  C28  C24  H14
CONECT      C24    4 C14  C26  C25  H24
CONECT      C26    4 C24  C25  H26 H26A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    I2H             50
HETNAM     I2H 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman-5-yl]methy
HETNAM   2 I2H l]pyrimidine-2,4-diamine
FORMUL      I2H    C19 H24 N4 O3

RESIDUE   I2M     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG3  CG2  CG1
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    I2M             25
HETSYN     I2M beta-methylisoleucine
HETNAM     I2M 3-methyl-L-alloisoleucine
FORMUL      I2M    C7 H15 N1 O2

RESIDUE   I2O     51
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAC    3 CAB  CAD  CAN
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAH
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    4 CAB  HAG HAGA HAGB
CONECT      CAH    3 CAE  NAI  OAM
CONECT      NAI    3 CAH  CAJ HNAI
CONECT      CAJ    4 NAI  CAK  CAL  HAJ
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAJ  CAK  HAL HALA
CONECT      OAM    1 CAH
CONECT      CAN    3 CAC  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  NAT
CONECT      CAQ    3 CAP  CAR  CAV
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  HAS
CONECT      NAT    3 CAP  CAU HNAT
CONECT      CAU    3 NAT  CAV  OAW
CONECT      CAV    4 CAQ  CAU  CAX  CBA
CONECT      OAW    1 CAU
CONECT      CAX    4 CAV  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAV  CAZ  HBA HBAA
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HNAI    1 NAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAT    1 NAT
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
END   
HET    I2O             51
HETNAM     I2O N-cyclopropyl-4-methyl-3-(2'-oxo-1',2'-dihydrospiro[cyc
HETNAM   2 I2O lopentane-1,3'-indol]-6'-yl)benzamide
FORMUL      I2O    C23 H24 N2 O2

RESIDUE   I2P     39
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   P2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  HO22
CONECT      O23    2 P2  HO23
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    I2P             39
HETSYN     I2P D-MYO-INOSITOL-2,4,5-TRISPHOSPHATE
HETNAM     I2P D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE
FORMUL      I2P    C6 H15 O15 P3

RESIDUE   I30     36
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      OAB    1 CAQ
CONECT      OAC    2 CAS HOAC
CONECT     BRAD    1 CAR
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAH  CAR  HAG
CONECT      CAH    3 CAG  CAS  HAH
CONECT      CAI    3 CAE  CAV  HAI
CONECT      CAJ    3 CAF  CAW  HAJ
CONECT      CAK    3 CAR  CAT  HAK
CONECT      NAL    2 NAN  CAP
CONECT      NAM    3 CAU  CAV HNAM
CONECT      NAN    3 NAL  CAQ HNAN
CONECT      NAO    2 CAU  CAW
CONECT      CAP    3 CAA  NAL  CAU
CONECT      CAQ    3 OAB  NAN  CAT
CONECT      CAR    3BRAD  CAG  CAK
CONECT      CAS    3 OAC  CAH  CAT
CONECT      CAT    3 CAK  CAQ  CAS
CONECT      CAU    3 NAM  NAO  CAP
CONECT      CAV    3 CAI  NAM  CAW
CONECT      CAW    3 CAJ  NAO  CAV
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAM    1 NAM
CONECT     HNAN    1 NAN
END   
HET    I30             36
HETNAM     I30 N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-
HETNAM   2 I30 hydroxybenzohydrazide
FORMUL      I30    C16 H13 Br1 N4 O2

RESIDUE   I31     66
CONECT      N1     3 C5   C2   H1
CONECT      C5     4 N1   C57  C51  C4
CONECT      C57    4 C5   H3   H4   H5
CONECT      C51    3 C5   C56  C52
CONECT      C4     4 C5   C47  C41  N3
CONECT      C47    4 C4   H6   H7   H8
CONECT      C41    3 C4   C42  C46
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   C21
CONECT      C21    3 C2   C22  C26
CONECT      C56    3 C51  C55  H12
CONECT      C55    3 C56  C54  H13
CONECT      C54    3 C55  CL5  C53
CONECT      CL5    1 C54
CONECT      C53    3 C54  C52  H14
CONECT      C52    3 C51  C53  H15
CONECT      C42    3 C41  C43  H16
CONECT      C43    3 C42  C44  H17
CONECT      C44    3 C43  CL4  C45
CONECT      CL4    1 C44
CONECT      C45    3 C44  C46  H18
CONECT      C46    3 C41  C45  H19
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C30  C25
CONECT      C30    4 C24  C32  C31  C33
CONECT      C32    4 C30  H22  H23  H24
CONECT      C31    4 C30  H25  H26  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C21  C25  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29  H29  H30
CONECT      C29    4 C28  H31  H32  H33
CONECT      C33    4 C30  H34  H35  H36
CONECT      H1     1 N1
CONECT      H3     1 C57
CONECT      H4     1 C57
CONECT      H5     1 C57
CONECT      H6     1 C47
CONECT      H7     1 C47
CONECT      H8     1 C47
CONECT      H12    1 C56
CONECT      H13    1 C55
CONECT      H14    1 C53
CONECT      H15    1 C52
CONECT      H16    1 C42
CONECT      H17    1 C43
CONECT      H18    1 C45
CONECT      H19    1 C46
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C32
CONECT      H23    1 C32
CONECT      H24    1 C32
CONECT      H25    1 C31
CONECT      H26    1 C31
CONECT      H27    1 C31
CONECT      H28    1 C25
CONECT      H29    1 C28
CONECT      H30    1 C28
CONECT      H31    1 C29
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
END   
HET    I31             66
HETNAM     I31 (4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlor
HETNAM   2 I31 ophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
FORMUL      I31    C29 H32 Cl2 N2 O1

RESIDUE   I32     42
CONECT      O2     2 C10  H2
CONECT      C10    4 O2   C11  C9   H10
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     3 C11  C12  HA
CONECT      C12    4 N2   C15  C13  C14
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    4 C12 H131 H132 H133
CONECT      C9     4 C10  O1  H91C H92C
CONECT      O1     2 C9   C4
CONECT      C4     3 O1   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N1
CONECT      C3     3 C4   C8   C2
CONECT      N1     3 C8   C1   H1
CONECT      C1     3 N1   C2   C16
CONECT      C2     3 C3   C1   IAA
CONECT      C16    2 C1   NAF
CONECT      C14    4 C12 H141 H142 H143
CONECT      IAA    1 C2
CONECT      NAF    1 C16
CONECT      H2     1 O2
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HA     1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 N1
END   
HET    I32             42
HETSYN     I32 IODOCYANOPINDOLOL
HETNAM     I32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iod
HETNAM   2 I32 o-1H-indole-2-carbonitrile
FORMUL      I32    C16 H20 I1 N3 O2

RESIDUE   I38     22
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C51  C6   H5
CONECT      C51    4 C5  H511 H512 H513
CONECT      C6     3 C5   O62  O61
CONECT      O62    1 C6
CONECT      O61    2 C6  HO61
CONECT      HS     1 S
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HO61    1 O61
END   
HET    I38             22
HETNAM     I38 N-(3-MERCAPTOPROPANOYL)-D-ALANINE
FORMUL      I38    C6 H11 N1 O3 S1

RESIDUE   I39     39
CONECT      O10    1 C9
CONECT      C9     3 O10  C4   C11
CONECT      C4     3 C9   C3   C5
CONECT      C3     3 C4   F8   C2
CONECT      F8     1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   F7
CONECT      F7     1 C1
CONECT      C11    3 C9   C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  N14  H15
CONECT      N14    3 C15  O23  C13
CONECT      O23    1 N14
CONECT      C13    3 N14  C12  C17
CONECT      C12    3 C11  C13  N24
CONECT      N24    3 C12 HN24 HN2A
CONECT      C17    3 C13  C22  C18
CONECT      C22    3 C17  C25  C21
CONECT      C25    4 C22  H25 H25A H25B
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    I39             39
HETNAM     I39 [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-di
HETNAM   2 I39 fluorophenyl)methanone
FORMUL      I39    C19 H14 F2 N2 O2

RESIDUE   I3A     18
CONECT      O      1 C3'
CONECT      C3'    3 O    C3   H3'
CONECT      C3     3 C3'  C2   C9
CONECT      C2     3 C3   N    H2
CONECT      N      3 C2   C8   HN
CONECT      C8     3 N    C9   C7
CONECT      C9     3 C3   C8   C4
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      H3'    1 C3'
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    I3A             18
HETNAM     I3A 1H-INDOLE-3-CARBALDEHYDE
FORMUL      I3A    C9 H7 N1 O1

RESIDUE   I3C     20
CONECT      I3     1 C6
CONECT      I2     1 C4
CONECT      I1     1 C2
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      C10    3 C3   O11  O12
CONECT      N13    3 C5  HN13 HN1A
CONECT      C1     3 C6   C2   C7
CONECT      C6     3 I3   C1   C5
CONECT      C5     3 N13  C6   C4
CONECT      C4     3 I2   C5   C3
CONECT      C3     3 C10  C4   C2
CONECT      C2     3 I1   C1   C3
CONECT      C7     3 O8   O9   C1
CONECT      O11    2 C10 HO11
CONECT      O12    1 C10
CONECT      HO9    1 O9
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT     HO11    1 O11
END   
HET    I3C             20
HETSYN     I3C 5-Amino-2,4,6-triiodoisophthalic acid
HETNAM     I3C 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
FORMUL      I3C    C8 H4 I3 N1 O4

RESIDUE   I3E     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C4   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   C11  H10  H13
CONECT      C11    4 C10  H11 H11A  H14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C10
CONECT      H14    1 C11
END   
HET    I3E             26
HETSYN     I3E 1-(4-ethylphenyl)prop-2-en-1-one, bound form
HETNAM     I3E 1-(4-ethylphenyl)propan-1-one
FORMUL      I3E    C11 H14 O1

RESIDUE   I3K     50
CONECT      C19    4 O18  H19 H19A H19B
CONECT      O18    2 C19  C13
CONECT      C13    3 O18  C14  C12
CONECT      C14    3 C13  C7   H14
CONECT      C12    3 C13  O16  C15
CONECT      O16    2 C12  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      C15    3 C12  C6   H15
CONECT      C6     3 C15  C7   C11
CONECT      C7     3 C14  C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  O20
CONECT      O20    2 C11  C21
CONECT      C21    3 O20  C22  C24
CONECT      C22    3 C21  C2   H22
CONECT      C24    3 C21  C23  H24
CONECT      C23    3 C24  C1   H23
CONECT      C1     3 C23  O5   C2
CONECT      O5     2 C1   C4
CONECT      C2     3 C22  C1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 O5   N3   N25
CONECT      N25    3 C4   C26 HN25
CONECT      C26    3 N25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  CL3  C30
CONECT      CL3    1 C29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    I3K             50
HETNAM     I3K N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-
HETNAM   2 I3K 1,3-benzoxazol-2-amine
FORMUL      I3K    C24 H18 Cl1 N3 O4

RESIDUE   I3M      3
CONECT      I01    1 I02
CONECT      I02    2 I01  I03
CONECT      I03    1 I02
END   
HET    I3M              3
HETNAM     I3M Tri-iodode Anion
FORMUL      I3M    I3 1-

RESIDUE   I3N     42
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C6   C10  C17
CONECT      C10    3 N9   C11  C16
CONECT      C11    3 C5   C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  O14  O15
CONECT      O14    2 C13  HXT
CONECT      O15    1 C13
CONECT      C16    4 C10 H161 H162 H163
CONECT      C17    4 N9   C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    I3N             42
HETNAM     I3N 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID
FORMUL      I3N    C19 H19 N1 O3

RESIDUE   I3P     39
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1  HO12
CONECT      O13    2 P1  HO13
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    I3P             39
HETNAM     I3P D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE
FORMUL      I3P    C6 H15 O15 P3

RESIDUE   I3S     39
CONECT      O11    2 P3   H11
CONECT      P3     4 O11  O12  O10  O3
CONECT      O12    2 P3   H12
CONECT      O10    1 P3
CONECT      O3     2 P3   C3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   OP2  OP3  OP1
CONECT      OP2    1 P1
CONECT      OP3    2 P1   HP3
CONECT      OP1    2 P1   HP1
CONECT      C6     4 C1   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   OP5  OP6  OP4
CONECT      OP5    2 P4   HP5
CONECT      OP6    2 P4   HP6
CONECT      OP4    1 P4
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
xxCONECT      HP3    1 OP3
xxCONECT      HP1    1 OP1
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
xxCONECT      HP5    1 OP5
xxCONECT      HP6    1 OP6
END   
HET    I3S             39
HETNAM     I3S (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL
FORMUL      I3S    C6 H15 O15 P3

RESIDUE   I40     42
CONECT      C1     4 C2   C10  H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C11  H42  H41
CONECT      C5     3 C11  C12  N2
CONECT      C6     3 C7   C12  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C13  H9
CONECT      N1     2 C10  C13
CONECT      C10    3 C1   N1   C11
CONECT      C11    3 C4   C5   C10
CONECT      C12    3 C5   C6   C13
CONECT      C13    3 C9   N1   C12
CONECT      N2     3 C5   C14 H2N1
CONECT      I1     1 C17
CONECT      C14    4 N2   C15 H142 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 I1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H2N1    1 N2
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    I40             42
HETNAM     I40 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
FORMUL      I40    C20 H19 I1 N2

RESIDUE   I41     49
CONECT      O04    1 C03
CONECT      C03    3 O04  O02  C05
CONECT      O02    2 C03  C01
CONECT      C01    4 O02 H011 H012 H013
CONECT      C05    4 C03  C06  N12  H05
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  C08  N11
CONECT      C08    3 C07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  H10
CONECT      N11    3 C07  C10  H11
CONECT      N12    3 C05  C13  H12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N16 H151 H152
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H19
CONECT      O20    1 C18
CONECT      C21    4 N16  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H05    1 C05
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H12    1 N12
CONECT      H08    1 C08
CONECT      H11    1 N11
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H19    1 O19
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    I41             49
HETSYN     I41 COMPOUND 41367
HETNAM     I41 2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPA
HETNAM   2 I41 N-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC
HETNAM   3 I41  ACID
FORMUL      I41    C18 H22 N4 O5

RESIDUE   I42      6
CONECT      V      4 OV1  OV2  OV3  OV4
CONECT      OV1    1 V
CONECT      OV2    1 V
CONECT      OV3    1 V
CONECT      OV4    2 V    HV4
CONECT      HV4    1 OV4
END   
HET    I42              6
HETSYN     I42 VANADATE
HETNAM     I42 HYDROXY(DIOXIDO)OXOVANADIUM
FORMUL      I42    H1 O4 V1 2-

RESIDUE   I43     33
CONECT      N1     3 C01  C1   C5
CONECT      C01    4 N1   H1   H2   H3
CONECT      O1     1 C1
CONECT      O2     2 C02  C2
CONECT      C02    4 O2   H4   H5   H6
CONECT      N2     2 C1   C2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H7   H8   H9
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H10
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  O3   H13  H14
CONECT      C14    4 C12  O4   H15  H16
CONECT      O3     2 C13  H17
CONECT      O4     2 C14  H18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 O3
CONECT      H18    1 O4
END   
HET    I43             33
HETNAM     I43 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy
HETNAM   2 I43 -1,5-dimethylpyrimidin-2(1H)-one
FORMUL      I43    C11 H16 N2 O4

RESIDUE   I45     49
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F22
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11 BR23
CONECT      C11    3 C10  N12  O24
CONECT      N12    3 C11  C13  C15
CONECT      C13    3 N12  C14  C25
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  C30
CONECT      F21    1 C2
CONECT      F22    1 C4
CONECT     BR23    1 C10
CONECT      O24    1 C11
CONECT      C25    4 C13  H25 H25A H25B
CONECT      C26    3 C17  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29 HN28
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C30    4 C20  H30 H30A H30B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    I45             49
HETNAM     I45 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopy
HETNAM   2 I45 ridin-1(2H)-yl}-N,4-dimethylbenzamide
FORMUL      I45    C22 H19 Br1 F2 N2 O3

RESIDUE   I46     28
CONECT      C1     3 C3   C9   H1
CONECT      C2     3 C4   C9   H2
CONECT      C3     3 C1   C10  H3
CONECT      C4     3 C2   C10  H4
CONECT      C5     3 C6   C11  H5
CONECT      C6     3 C5   N16  H6
CONECT      C7     3 C11  C12  H7
CONECT      C8     3 C13  N15  H8
CONECT      C9     3 C1   C2   C13
CONECT      C10    3 C3   C4   F18
CONECT      C11    3 C5   C7   C14
CONECT      C12    3 C7   N16  F19
CONECT      C13    3 C8   C9   C14
CONECT      C14    3 C11  C13  N17
CONECT      N15    3 C8   N17 HN15
CONECT      N16    2 C6   C12
CONECT      N17    2 C14  N15
CONECT      F18    1 C10
CONECT      F19    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN15    1 N15
END   
HET    I46             28
HETNAM     I46 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
FORMUL      I46    C14 H9 F2 N3

RESIDUE   I47     48
CONECT      C1     3 N2   C5   C6
CONECT      N2     3 C1   N3   HN2
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 C1   C4   C7
CONECT      C6     3 C1   C9   C13
CONECT      C7     3 C5   C14  N18
CONECT      C8     4 C4   C19  C23  H8
CONECT      C9     3 C6   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL24
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C6   C12  H13
CONECT      C14    3 C7   C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C7   C17
CONECT      C19    4 C8   C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22  C25
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C8   C22  H23 H23A
CONECT     CL24    1 C11
CONECT      C25    3 N21  O26  C27
CONECT      O26    1 C25
CONECT      C27    4 C25  O28  H27 H27A
CONECT      O28    2 C27 HO28
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT      HN2    1 N2
END   
HET    I47             48
HETNAM     I47 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-
HETNAM   2 I47 yl]piperidin-1-yl}-2-oxoethanol
FORMUL      I47    C20 H20 Cl1 N5 O2

RESIDUE   I48     49
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   NA1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      NA1    3 C4   CA2  HA1
CONECT      CA2    4 NA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  OA4 HA31 HA32
CONECT      OA4    2 CA3  C21
CONECT      C21    3 OA4  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  NB1
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C25 H271 H272 H273
CONECT      NB1    3 C23  SB2  HB1
CONECT      SB2    4 NB1  OBA  OBB  C31
CONECT      OBA    1 SB2
CONECT      OBB    1 SB2
CONECT      C31    3 SB2  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 NA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HB1    1 NB1
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    I48             49
HETNAM     I48 N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BE
HETNAM   2 I48 NZENESULFONAMIDE
FORMUL      I48    C20 H22 N3 O3 S1 1+

RESIDUE   I4A     49
CONECT      O27    2 C25 HO27
CONECT      C25    3 O27  O26  C4
CONECT      O26    1 C25
CONECT      C4     3 C25  C6   C1
CONECT      C6     3 C4   C7   N5
CONECT      C7     3 C6   C9   C3
CONECT      C9     3 C7   C10  C8
CONECT      C10    4 C9   C12  H10 H10A
CONECT      C12    4 C10  C14  H12 H12A
CONECT      C14    4 C12  C13  H14 H14A
CONECT      C13    4 C14  C11  H13 H13A
CONECT      C11    4 C13  C8   H11 H11A
CONECT      C8     3 C9   C11  N5
CONECT      C3     3 C7   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C4   C2   H1
CONECT      N5     3 C6   C8   C15
CONECT      C15    4 N5   C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C22  C19
CONECT      C22    3 C18  N24  O23
CONECT      N24    3 C22 HN24 HN2A
CONECT      O23    1 C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     HO27    1 O27
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    I4A             49
HETNAM     I4A 5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[
HETNAM   2 I4A b]indole-4-carboxylic acid
FORMUL      I4A    C22 H22 N2 O3

RESIDUE   I4B     24
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C4'  H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C4'    4 C2' H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    I4B             24
HETNAM     I4B ISOBUTYLBENZENE
FORMUL      I4B    C10 H14

RESIDUE   I4C     29
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4   H42
CONECT      O43    2 P4   H43
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT      H42    1 O42
xxCONECT      H43    1 O43
END   
HET    I4C             29
HETNAM     I4C D-MYO-INOSITOL-4-PHOSPHATE
FORMUL      I4C    C6 H13 O9 P1

RESIDUE   I4D     29
CONECT      O5     2 C5   H5
CONECT      C5     4 O5   C6   C4   HA
CONECT      C6     4 C5   O6   C1   H6
CONECT      O6     2 C6   HB
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O43  O42  O41
CONECT      O43    2 P4   H43
CONECT      O42    1 P4
CONECT      O41    2 P4   H41
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HD
CONECT      C1     4 C6   C2   O1   H1
CONECT      O1     2 C1   HE
CONECT      H5     1 O5
CONECT      HA     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      HB     1 O6
CONECT      H1     1 C1
CONECT      H3     1 C3
xxCONECT      H43    1 O43
xxCONECT      H41    1 O41
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HD     1 O2
CONECT      HE     1 O1
END   
HET    I4D             29
HETNAM     I4D D-MYO-INOSITOL-4-PHOSPHATE
FORMUL      I4D    C6 H13 O9 P1

RESIDUE   I4I     70
CONECT      C      3 O    CA   NAV
CONECT      N      3 CA   CAY  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAD    4 CBH  HAD HADA HADB
CONECT      OAE    1 CAY
CONECT      OAG    1 CBA
CONECT      OAH    1 CBB
CONECT      OAI    2 CBD HOAI
CONECT      OAJ    2 CBI HOAJ
CONECT      CAK    3 CAM  CAO  HAK
CONECT      CAL    3 CAN  CAP  HAL
CONECT      CAM    3 CAK  NAS  HAM
CONECT      CAN    3 CAL  NAT  HAN
CONECT      CAO    3 CAK  CBC  HAO
CONECT      CAP    3 CAL  CBD  HAP
CONECT      CAQ    3 NAS  CBC  HAQ
CONECT      CAR    4 CBC  CBJ  HAR HARA
CONECT      NAS    2 CAM  CAQ
CONECT      NAT    2 CAN  CBE
CONECT      NAV    3 C    CBJ HNAV
CONECT      OAX    2 CBA  CBL
CONECT      CAY    3 N    OAE  CBE
CONECT      CBA    3 OAG  OAX  CBH
CONECT      CBB    3 OAH  CBL  OG1
CONECT      CBC    3 CAO  CAQ  CAR
CONECT      CBD    3 OAI  CAP  CBE
CONECT      CBE    3 NAT  CAY  CBD
CONECT      CBF    4 CAA  CAB  CBL  HBF
CONECT      CBH    4 CAD  CBA  CBI  HBH
CONECT      CBI    4 OAJ  CBH  CBJ  HBI
CONECT      CBJ    4 CAR  NAV  CBI  HBJ
CONECT      CBL    4 OAX  CBB  CBF  HBL
CONECT      OG1    2 CB   CBB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBL    1 CBL
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    I4I             70
HETNAM     I4I 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dime
HETNAM   2 I4I thyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethy
HETNAM   3 I4I l)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxam
HETNAM   4 I4I ide
FORMUL      I4I    C26 H32 N4 O8

RESIDUE   I4P     44
CONECT      O41    2 P1   H41
CONECT      P1     4 O41  O21  O31  O11
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O11    2 P1   C1
CONECT      C1     4 O11  C2   C6   H1
CONECT      C2     4 C1   O16  C3   H2
CONECT      O16    2 C2   H16
CONECT      C3     4 C2   O15  C4   H3
CONECT      O15    2 C3   P5
CONECT      P5     4 O15  O45  O25  O35
CONECT      O45    1 P5
CONECT      O25    2 P5   H25
CONECT      O35    2 P5   H35
CONECT      C4     4 C3   O14  C5   H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O44  O24  O34
CONECT      O44    2 P4   H44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      C5     4 C4   O13  C6   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C1   C5   O12  H6
CONECT      O12    2 C6   P2
CONECT      P2     4 O12  O42  O22  O32
CONECT      O42    2 P2   H42
CONECT      O22    2 P2   H22
CONECT      O32    1 P2
xxCONECT      H41    1 O41
xxCONECT      H31    1 O31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H16    1 O16
CONECT      H3     1 C3
xxCONECT      H25    1 O25
xxCONECT      H35    1 O35
CONECT      H4     1 C4
xxCONECT      H44    1 O44
xxCONECT      H34    1 O34
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
xxCONECT      H42    1 O42
xxCONECT      H22    1 O22
END   
HET    I4P             44
HETNAM     I4P (1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
FORMUL      I4P    C6 H16 O18 P4

RESIDUE   I50     51
CONECT      C1     3 N2   N3   N4
CONECT      O5     2 N4   C6
CONECT      C7     4 C6   N8   H71  H72
CONECT      C9     3 C11  N8   O10
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F19
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C21    4 C24  N20 H211 H212
CONECT      C24    4 C21  C25  F31  F32
CONECT      C27    3 C26  C28  H27
CONECT      C30    3 C25  C29  H30
CONECT      N2     2 C1   HN2
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   O5   HN4
CONECT      C6     4 O5   C7   H61  H62
CONECT      N8     3 C7   C9   HN8
CONECT      O10    1 C9
CONECT      C17    3 C12  C16 CL18
CONECT     CL18    1 C17
CONECT      F19    1 C13
CONECT      N20    3 C14  C21 HN20
CONECT      C25    3 C24  C30  C26
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C30  C28  H29
CONECT      F31    1 C24
CONECT      F32    1 C24
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN8    1 N8
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    I50             51
HETNAM     I50 N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro
HETNAM   2 I50 -3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}a
HETNAM   3 I50 cetamide
FORMUL      I50    C19 H21 Cl1 F3 N5 O2

RESIDUE   I51     27
CONECT      N1     3 C1   C5   H1
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H3   H4   H5
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H6
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  O3   H7   H8
CONECT      C14    4 C12  O4   H9   H10
CONECT      O3     2 C13  H11
CONECT      O4     2 C14  H12
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C11
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 O3
CONECT      H12    1 O4
END   
HET    I51             27
HETNAM     I51 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylp
HETNAM   2 I51 yrimidine-2,4(1H,3H)-dione
FORMUL      I51    C9 H12 N2 O4

RESIDUE   I52     82
CONECT      C38    4 C39  C37 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      C37    4 C38  C36 H371 H372
CONECT      C35    4 C36  C32 H351 H352
CONECT      C36    4 C37  C35 H361 H362
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      N8     3 C7   C9   C13
CONECT      C7     4 N8   C6   H71  H72
CONECT      C9     4 N8   C10  H91  H92
CONECT      C13    4 N8   C12 H131 H132
CONECT      O11    2 C12  C10
CONECT      C12    4 C13  O11 H121 H122
CONECT      C10    4 C9   O11 H101 H102
CONECT      C31    3 C30  C32  H31
CONECT      C23    4 C25  C24  C4   H23
CONECT      O26    1 C3
CONECT      C4     4 C23  N5   C3   H4
CONECT      C6     4 C7   N5   H61  H62
CONECT      S14    4 N5   O21  C15  O22
CONECT      N5     3 C4   C6   S14
CONECT      C3     3 O26  C4   N2
CONECT      O1     2 N2   H1
CONECT      N2     3 C3   O1   H2
CONECT      O21    1 S14
CONECT      O41    1 C28
CONECT      C28    3 O41  N27  C29
CONECT      N27    3 C28  C18  H27
CONECT      C29    3 C28  C34  C30
CONECT      C33    3 C34  C32  H33
CONECT      C34    3 C29  C33  H34
CONECT      C30    3 C31  C29  H30
CONECT      C32    3 C35  C31  C33
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 N27  C17  C19
CONECT      C15    3 S14  C16  C20
CONECT      O22    1 S14
CONECT      C20    3 C15  C19  H20
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C18  C20  H19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 O1
CONECT      H2     1 N2
CONECT      H27    1 N27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H30    1 C30
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    I52             82
HETSYN     I52 SC-74020
HETNAM     I52 N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN
HETNAM   2 I52 -4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE
FORMUL      I52    C29 H42 N4 O6 S1

RESIDUE   I58     30
CONECT      N      3 CA   H    H2
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   F    CD   HG
CONECT      F      1 CG
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      CX     3 NZ   NX   CT
CONECT      NX     2 CX   HNX
CONECT      CT     4 CX   HT1  HT2  HT3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HNX    1 NX
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
END   
HET    I58             30
HETNAM     I58 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
FORMUL      I58    C8 H16 F1 N3 O2

RESIDUE   I59     27
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   C11
CONECT      C11    4 C10  O12  P13  H11
CONECT      O12    2 C11  H12
CONECT      P13    4 C11  O15  O16  O17
CONECT      O15    1 P13
CONECT      O16    2 P13  H16
CONECT      O17    2 P13  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 O12
xxCONECT      H16    1 O16
xxCONECT      H17    1 O17
END   
HET    I59             27
HETSYN     I59 DPI59
HETNAM     I59 HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID
FORMUL      I59    C11 H11 O4 P1

RESIDUE   I5A     29
CONECT      I      1 C5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 I    C4'  H5' H5'A
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    I5A             29
HETNAM     I5A 5'-deoxy-5'-iodocytidine
FORMUL      I5A    C9 H12 I1 N3 O4

RESIDUE   I5C     34
CONECT      I      1 C5
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 I    C6   C4
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    I5C             34
HETNAM     I5C 5-IODO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      I5C    C9 H13 I1 N3 O7 P1

RESIDUE   I5I     26
CONECT      C1     3 C2   C6   N15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   O9   C10
CONECT      O9     2 C4   C8
CONECT      C10    3 C8   N11  N14
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    2 C10  C13
CONECT      N15    2 C1   C16
CONECT      C16    2 N15  S17
CONECT      S17    1 C16
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    I5I             26
HETSYN     I5I 2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
HETNAM     I5I 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-i
HETNAM   2 I5I midazole
FORMUL      I5I    C12 H9 N3 O1 S1

RESIDUE   I5P     49
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O21  O31  O41
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O41    2 P1   H41
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
CONECT      O42    2 P2   H42
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    1 P3
CONECT      O33    2 P3   H33
CONECT      O43    2 P3   H43
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O24  O34  O44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      O44    2 P4   H44
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    1 P5
CONECT      O35    2 P5   H35
CONECT      O45    2 P5   H45
CONECT      O16    2 C6   H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H31    1 O31
xxCONECT      H41    1 O41
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
xxCONECT      H33    1 O33
xxCONECT      H43    1 O43
xxCONECT      H34    1 O34
xxCONECT      H44    1 O44
xxCONECT      H35    1 O35
xxCONECT      H45    1 O45
CONECT      H16    1 O16
END   
HET    I5P             49
HETNAM     I5P INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
FORMUL      I5P    C6 H17 O21 P5

RESIDUE   I5R     35
CONECT      O      1 C
CONECT      C      3 O    NAL  CA
CONECT      NAL    3 C    CAR  H1
CONECT      CAR    3 NAL  NAK  CAQ
CONECT      NAK    2 CAR  CAE
CONECT      CAE    3 NAK  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAQ  H4
CONECT      CAQ    3 CAR  CAF  N
CONECT      N      3 CAQ  CA   H5
CONECT      CA     4 C    N    CB   H6
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  H9
CONECT      CZ3    3 CE3  CH2  H10
CONECT      CH2    3 CZ3  CZ2  H11
CONECT      CZ2    3 CH2  CE2  H12
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  H13
CONECT      CD1    3 CG   NE1  H14
CONECT      H1     1 NAL
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 N
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CE3
CONECT      H10    1 CZ3
CONECT      H11    1 CH2
CONECT      H12    1 CZ2
CONECT      H13    1 NE1
CONECT      H14    1 CD1
END   
HET    I5R             35
HETNAM     I5R (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]py
HETNAM   2 I5R razin-3(2H)-one
FORMUL      I5R    C16 H14 N4 O1

RESIDUE   I5S     50
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C29
CONECT      C6     4 C5   O7  H6C1 H6C2
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9  H8C1 H8C2
CONECT      C9     4 C8   N10 H9C1 H9C2
CONECT      N10    3 C9   C13  H10
CONECT      C13    4 N10  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  S16  H15
CONECT      S16    4 N15  O17  O18  C19
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      C19    3 S16  C20  C28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C19  C23  C27
CONECT      C29    3 C5   C30  H29
CONECT      C30    3 C2   C29  H30
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    I5S             50
HETNAM     I5S ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)E
HETNAM   2 I5S THYLAMINO)ETHYL)AMIDE
FORMUL      I5S    C20 H22 Cl1 N3 O3 S1

RESIDUE   I63     83
CONECT      O42    2 C40  H1
CONECT      C40    3 O42  O41  C39
CONECT      O41    1 C40
CONECT      C39    4 C40  O38  H2   H3
CONECT      O38    2 C39  C26
CONECT      C26    3 O38  C25  C27
CONECT      C25    3 C26  C24  H4
CONECT      C27    3 C26  C28  H5
CONECT      C28    3 C27  C29  H6
CONECT      C29    3 C28  C24  H7
CONECT      C24    3 C25  C29  C15
CONECT      C15    4 C24  C16  O1   H8
CONECT      C16    4 C15  C17  H9   H10
CONECT      C17    4 C16  C18  H11  H12
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H13
CONECT      C22    3 C23  C21  H14
CONECT      C21    3 C22  O34  C20
CONECT      O34    2 C21  C35
CONECT      C35    4 O34  H15  H16  H17
CONECT      C20    3 C21  O36  C19
CONECT      O36    2 C20  C37
CONECT      C37    4 O36  H18  H19  H20
CONECT      C19    3 C18  C20  H21
CONECT      O1     2 C15  C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   N7   C3   H22
CONECT      N7     3 C2   C6   C8
CONECT      C6     4 N7   C5   H23  H24
CONECT      C5     4 C6   C4   H25  H26
CONECT      C4     4 C5   C3   H27  H28
CONECT      C3     4 C2   C4   H29  H30
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   C13  C14  C11
CONECT      C13    4 C10  H31  H32  H33
CONECT      C14    4 C10  H34  H35  H36
CONECT      C11    4 C10  C12  H37  H38
CONECT      C12    4 C11  H39  H40  H41
CONECT      H1     1 O42
CONECT      H2     1 C39
CONECT      H3     1 C39
CONECT      H4     1 C25
CONECT      H5     1 C27
CONECT      H6     1 C28
CONECT      H7     1 C29
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C16
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C23
CONECT      H14    1 C22
CONECT      H15    1 C35
CONECT      H16    1 C35
CONECT      H17    1 C35
CONECT      H18    1 C37
CONECT      H19    1 C37
CONECT      H20    1 C37
CONECT      H21    1 C19
CONECT      H22    1 C2
CONECT      H23    1 C6
CONECT      H24    1 C6
CONECT      H25    1 C5
CONECT      H26    1 C5
CONECT      H27    1 C4
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C3
CONECT      H31    1 C13
CONECT      H32    1 C13
CONECT      H33    1 C13
CONECT      H34    1 C14
CONECT      H35    1 C14
CONECT      H36    1 C14
CONECT      H37    1 C11
CONECT      H38    1 C11
CONECT      H39    1 C12
CONECT      H40    1 C12
CONECT      H41    1 C12
END   
HET    I63             83
HETNAM     I63 {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimet
HETNAM   2 I63 hyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]p
HETNAM   3 I63 henoxy}acetic acid
FORMUL      I63    C32 H41 N1 O9

RESIDUE   I6P     54
CONECT      O44    1 P4
CONECT      P4     4 O44  O24  O34  O14
CONECT      O24    2 P4   H24
CONECT      O34    2 P4   H34
CONECT      O14    2 P4   C4
CONECT      C4     4 O14  C3   C5   H4
CONECT      C3     4 C4   O13  C2   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O43  O33  O23
CONECT      O43    2 P3   H43
CONECT      O33    1 P3
CONECT      O23    2 P3   H23
CONECT      C5     4 C4   O15  C6   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O45  O35  O25
CONECT      O45    2 P5   H45
CONECT      O35    1 P5
CONECT      O25    2 P5   H25
CONECT      C6     4 C5   O16  C1   H6
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O46  O36  O26
CONECT      O46    2 P6   H46
CONECT      O36    2 P6   H36
CONECT      O26    1 P6
CONECT      C1     4 C6   O11  C2   H1
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O41  O31  O21
CONECT      O41    2 P1   H41
CONECT      O31    1 P1
CONECT      O21    2 P1   H21
CONECT      C2     4 C3   C1   O12  H2
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
CONECT      O42    2 P2   H42
xxCONECT      H24    1 O24
xxCONECT      H34    1 O34
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
xxCONECT      H43    1 O43
xxCONECT      H23    1 O23
CONECT      H6     1 C6
xxCONECT      H45    1 O45
xxCONECT      H25    1 O25
CONECT      H1     1 C1
xxCONECT      H46    1 O46
xxCONECT      H36    1 O36
xxCONECT      H41    1 O41
xxCONECT      H21    1 O21
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
END   
HET    I6P             54
HETSYN     I6P MYO-INOSITOL HEXAKISPHOSPHATE
HETNAM     I6P INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
FORMUL      I6P    C6 H18 O24 P6

RESIDUE   I6X     61
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   C8
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 N3   C7   O9
CONECT      O9     1 C8
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5   C12  N19  C22
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  F21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  N19  N20
CONECT      N19    2 C11  C18
CONECT      N20    3 C18 H201 H202
CONECT      F21    1 C16
CONECT      C22    3 C11  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C26  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  C34
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  C33
CONECT      C33    3 C28  N32  H33
CONECT      C34    2 C30  C35
CONECT      C35    2 C34  C36
CONECT      C36    4 C35 H361 H362 H363
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    I6X             61
HETNAM     I6X 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-
HETNAM   2 I6X 3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-
HETNAM   3 I6X 2(1H)-one
FORMUL      I6X    C30 H25 F1 N4 O1

RESIDUE   I75     22
CONECT      CAA    4 OAH  HAA HAAA HAAB
CONECT      CAB    4 CAI  HAB HABA HABB
CONECT      OAC    1 CAI
CONECT      OAD    2 CAJ HOAD
CONECT      CAE    3 CAF  CAJ  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAG    3 CAK  CAL  HAG
CONECT      OAH    2 CAA  CAL
CONECT      CAI    3 CAB  OAC  CAK
CONECT      CAJ    3 OAD  CAE  CAL
CONECT      CAK    3 CAF  CAG  CAI
CONECT      CAL    3 CAG  OAH  CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    I75             22
HETNAM     I75 1-(4-hydroxy-3-methoxyphenyl)ethanone
FORMUL      I75    C9 H10 O3

RESIDUE   I76     54
CONECT      CAA    4 CBE  H1   H2   H3
CONECT      CBE    4 CAA  CAB  NBF  H4
CONECT      CAB    4 CBE  H5   H6   H7
CONECT      NBF    3 CBE  NAS  C4
CONECT      NAS    2 NBF  CAZ
CONECT      C4     3 NBF  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H8
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6   H9   H10
CONECT      C5     3 C4   C6   CAZ
CONECT      CAZ    3 NAS  C5   CAY
CONECT      CAY    3 CAZ  CAO  CAI
CONECT      CAO    3 CAY  CBB  H11
CONECT      CAI    3 CAY  CAK  H12
CONECT      CAK    3 CAI  CBA  H13
CONECT      CBA    3 CAK  CAN  CBB
CONECT      CAN    3 CBA  CAW  H14
CONECT      CBB    3 CAO  CBA  CAJ
CONECT      CAJ    3 CBB  CAH  H15
CONECT      CAH    3 CAJ  CAW  H16
CONECT      CAW    3 CAN  CAH  OAT
CONECT      OAT    2 CAW  CAP
CONECT      CAP    4 OAT  CAV  H17  H18
CONECT      CAV    3 CAP  CAM  CAG
CONECT      CAM    3 CAV  CAU  H19
CONECT      CAU    3 CAM  CLD  CAF
CONECT      CLD    1 CAU
CONECT      CAF    3 CAU  CAE  H20
CONECT      CAE    3 CAF  CAG  H21
CONECT      CAG    3 CAV  CAE  H22
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CBE
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 C2
CONECT      H9     1 NAC
CONECT      H10    1 NAC
CONECT      H11    1 CAO
CONECT      H12    1 CAI
CONECT      H13    1 CAK
CONECT      H14    1 CAN
CONECT      H15    1 CAJ
CONECT      H16    1 CAH
CONECT      H17    1 CAP
CONECT      H18    1 CAP
CONECT      H19    1 CAM
CONECT      H20    1 CAF
CONECT      H21    1 CAE
CONECT      H22    1 CAG
END   
HET    I76             54
HETNAM     I76 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-
HETNAM   2 I76 yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      I76    C25 H22 Cl1 N5 O1

RESIDUE   I7A     22
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      S2     4 O3   O4   N2   C3
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N2     3 S2  HN21 HN22
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 S2   C2   C4
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   CL2
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C4
CONECT      CL2    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H6     1 C6
END   
HET    I7A             22
HETNAM     I7A 4,5-DICHLOROBENZENE-1,3-DISULFONAMIDE
FORMUL      I7A    C6 H6 Cl2 N2 O4 S2

RESIDUE   I7B     24
CONECT      C2     3 C1   C3   H2
CONECT      C1     3 C2   C6   S1
CONECT      C6     3 C1   C5   N3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   CL1
CONECT      C3     3 C2   C4   S2
CONECT      S1     4 C1   N1   O2   O1
CONECT      N1     3 S1  HN11 HN12
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      S2     4 C3   N2   O3   O4
CONECT      N2     3 S2  HN21 HN22
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 C6  HN31 HN32
CONECT      CL1    1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    I7B             24
HETNAM     I7B 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE
FORMUL      I7B    C6 H8 Cl1 N3 O4 S2

RESIDUE   I7C     27
CONECT      C2     3 C1   C3   H2
CONECT      C1     3 C2   C6   S1
CONECT      C6     3 C1   C5   N3
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C2   C4   S2
CONECT      S1     4 C1   N1   O1   O2
CONECT      N1     3 S1  HN11 HN12
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      S2     4 C3   N2   O3   O4
CONECT      N2     3 S2  HN21 HN22
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 C6  HN31 HN32
CONECT      C7     4 C4   F1   F2   F3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      F3     1 C7
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    I7C             27
HETNAM     I7C 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE
FORMUL      I7C    C7 H8 F3 N3 O4 S2

RESIDUE   I7P     59
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   PA1
CONECT      O12    2 C2   PA2
CONECT      O13    2 C3   PA3
CONECT      O14    2 C4   PA4
CONECT      O15    2 C5   PA5
CONECT      O16    2 C6   PA6
CONECT      O21    2 PA1 HO21
CONECT      O22    2 PA2 HO22
CONECT      O23    2 PA3 HO23
CONECT      O24    2 PA4 HO24
CONECT      O25    1 PA5
CONECT      O26    2 PA6 HO26
CONECT      O31    2 PA1 HO31
CONECT      O32    1 PA2
CONECT      O33    1 PA3
CONECT      O34    1 PA4
CONECT      O35    2 PA5 HO35
CONECT      O36    2 PA6 HO36
CONECT      O41    1 PA1
CONECT      O42    2 PA2 HO42
CONECT      O43    2 PA3 HO43
CONECT      O44    2 PA4 HO44
CONECT      O45    2 PA5  PB5
CONECT      O46    1 PA6
CONECT      O55    2 PB5 HO55
CONECT      O65    2 PB5 HO65
CONECT      O75    1 PB5
CONECT      PA1    4 O11  O21  O31  O41
CONECT      PA2    4 O12  O22  O32  O42
CONECT      PA3    4 O13  O23  O33  O43
CONECT      PA4    4 O14  O24  O34  O44
CONECT      PA5    4 O15  O25  O35  O45
CONECT      PA6    4 O16  O26  O36  O46
CONECT      PB5    4 O45  O55  O65  O75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO21    1 O21
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO24    1 O24
xxCONECT     HO26    1 O26
xxCONECT     HO31    1 O31
xxCONECT     HO35    1 O35
xxCONECT     HO36    1 O36
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO44    1 O44
xxCONECT     HO55    1 O55
xxCONECT     HO65    1 O65
END   
HET    I7P             59
HETSYN     I7P 1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphospha
HETSYN   2 I7P te
HETNAM     I7P (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyc
HETNAM   2 I7P lohexyl trihydrogen diphosphate
FORMUL      I7P    C6 H19 O27 P7

RESIDUE   I7T     52
CONECT      O12    2 C12  H12
CONECT      C12    3 O12  C1B  C1C
CONECT      C1B    3 C12  C11  C5A
CONECT      C11    3 C1B  O11  C1A
CONECT      O11    1 C11
CONECT      C1A    3 C11  C10  C61
CONECT      C10    3 C1A  O10  C9
CONECT      O10    2 C10  H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C61  I7
CONECT      C61    3 C1A  C7   C6
CONECT      C6     4 C61  C5A H61C H62C
CONECT      C5     4 C41  C5A H51C H52C
CONECT      C1C    4 C12  C1   O1C  C41
CONECT      C1     3 C1C  O1   C2
CONECT      O1     1 C1
CONECT      O1C    2 C1C  H1C
CONECT      C41    4 C5   C1C  C4   H41
CONECT      C4     4 C41  N4   C3   H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H3
CONECT      C2     3 C1   C3   C21
CONECT      C21    3 C2   O21  N21
CONECT      C5A    4 C1B  C6   C5   H5A
CONECT      O21    1 C21
CONECT      I7     1 C7
CONECT      N21    3 C21 H211 H212
CONECT      H12    1 O12
CONECT      H5A    1 C5A
CONECT      H10    1 O10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H41    1 C41
CONECT      H1C    1 O1C
CONECT      H4     1 C4
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H3     1 O3
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    I7T             52
HETNAM     I7T 7-IODOTETRACYCLINE
FORMUL      I7T    C21 H21 I1 N2 O7

RESIDUE   I84     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   C15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C2  H111 H112 H113
CONECT      C15    4 C3   C16 H151 H152
CONECT      C16    3 C15  N19  O21
CONECT      N19    3 C16  C20  H19
CONECT      C20    3 N19  C22  C26
CONECT      O21    1 C16
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  C33
CONECT      C24    3 C23  C25  S37
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C20  C25  H26
CONECT      C29    4 C25 H291 H292 H293
CONECT      C33    4 C23 H331 H332 H333
CONECT      S37    4 C24  N38  O45  O46
CONECT      N38    3 S37  C39  H38
CONECT      C39    4 N38  C40 H391 H392
CONECT      C40    3 C39  O43  O44
CONECT      O43    2 C40  H43
CONECT      O44    1 C40
CONECT      O45    1 S37
CONECT      O46    1 S37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 N19
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H38    1 N38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H43    1 O43
END   
HET    I84             49
HETSYN     I84 INHIBITOR IDD 384
HETNAM     I84 [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL
HETNAM   2 I84 ]-GLYCINE
FORMUL      I84    C19 H22 N2 O5 S1

RESIDUE   I85     56
CONECT      N1     3 C21  C23  HN1
CONECT      N2     3 C3   C12  HN2
CONECT      C3     4 N2   C11  H3   H3A
CONECT      C4     3 C18  C21  H4
CONECT      N5     2 C20  C21
CONECT      N6     3 C14  C17  HN6
CONECT      C7     4 C10  C12  C14  C22
CONECT      N8     3 C9   C22  HN8
CONECT      C9     3 N8   O13  C15
CONECT      C10    4 C7   C11  H10 H10A
CONECT      C11    4 C3   C10  H11 H11A
CONECT      C12    4 N2   C7   H12 H12A
CONECT      O13    1 C9
CONECT      C14    3 N6   C7   C15
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N6   C16  C18
CONECT      C18    3 C4   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N5   C19  H20
CONECT      C21    3 N1   C4   N5
CONECT      C22    4 C7   N8   H22 H22A
CONECT      C23    3 N1   C24  O30
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C23
CONECT      C31    4 C28  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    I85             56
HETNAM     I85 N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidin
HETNAM   2 I85 e-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(tr
HETNAM   3 I85 ifluoromethyl)benzamide
FORMUL      I85    C24 H22 F3 N5 O2

RESIDUE   I8P     64
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   PA1
CONECT      O12    2 C2   PA2
CONECT      O13    2 C3   PA3
CONECT      O14    2 C4   PA4
CONECT      O15    2 C5   PA5
CONECT      O16    2 C6   PA6
CONECT      O21    1 PA1
CONECT      O22    2 PA2 HO22
CONECT      O23    2 PA3 HO23
CONECT      O24    2 PA4 HO24
CONECT      O25    1 PA5
CONECT      O26    2 PA6 HO26
CONECT      O31    2 PA1 HO31
CONECT      O32    1 PA2
CONECT      O33    1 PA3
CONECT      O34    1 PA4
CONECT      O35    2 PA5 HO35
CONECT      O36    2 PA6 HO36
CONECT      O41    2 PA1  PB1
CONECT      O42    2 PA2 HO42
CONECT      O43    2 PA3 HO43
CONECT      O44    2 PA4 HO44
CONECT      O45    2 PA5  PB5
CONECT      O46    1 PA6
CONECT      O51    2 PB1 HO51
CONECT      O55    1 PB5
CONECT      O61    1 PB1
CONECT      O65    2 PB5 HO65
CONECT      O71    2 PB1 HO71
CONECT      O75    2 PB5 HO75
CONECT      PA1    4 O11  O21  O31  O41
CONECT      PA2    4 O12  O22  O32  O42
CONECT      PA3    4 O13  O23  O33  O43
CONECT      PA4    4 O14  O24  O34  O44
CONECT      PA5    4 O15  O25  O35  O45
CONECT      PA6    4 O16  O26  O36  O46
CONECT      PB1    4 O41  O51  O61  O71
CONECT      PB5    4 O45  O55  O65  O75
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
xxCONECT     HO24    1 O24
xxCONECT     HO26    1 O26
xxCONECT     HO31    1 O31
xxCONECT     HO35    1 O35
xxCONECT     HO36    1 O36
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO44    1 O44
xxCONECT     HO51    1 O51
xxCONECT     HO65    1 O65
xxCONECT     HO71    1 O71
xxCONECT     HO75    1 O75
END   
HET    I8P             64
HETSYN     I8P 1D-myo-inositol 1,5-bisdiphosphate 2,3,4,6-tetrakisphos
HETSYN   2 I8P phate
HETNAM     I8P (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohex
HETNAM   2 I8P ane-1,3-diyl bis[trihydrogen (diphosphate)]
FORMUL      I8P    C6 H20 O30 P8

RESIDUE   I92     22
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  O05  C06
CONECT      O05    1 C04
CONECT      C06    4 C04  C07  H06 H06A
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13 BR15
CONECT     BR15    1 C14
CONECT     HO01    1 O01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    I92             22
HETNAM     I92 4-(2-bromophenyl)-2,4-dioxobutanoic acid
FORMUL      I92    C10 H7 Br1 O4

RESIDUE   I93     25
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C16
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  F06  C07
CONECT      F06    1 C05
CONECT      C07    3 C05  C08  C16
CONECT      C08    3 C07  O09  C10
CONECT      O09    1 C08
CONECT      C10    4 C08  C11  H10 H10A
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  O14  O15
CONECT      O14    2 C13 HO14
CONECT      O15    1 C13
CONECT      C16    3 C02  C07 CL17
CONECT     CL17    1 C16
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO14    1 O14
END   
HET    I93             25
HETNAM     I93 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic 
HETNAM   2 I93 acid
FORMUL      I93    C11 H8 Cl1 F1 O4

RESIDUE   I96     40
CONECT      C1     3 C2   N3   C4
CONECT      C2     3 C1   C5   C6
CONECT      N3     3 C1   C7   HN3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     4 C2   C10  C11  H6
CONECT      C7     3 N3   N12  N13
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    4 C6  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      N12    2 C7   C14
CONECT      N13    3 C7   N15 HN13
CONECT      C14    3 N12  N15  S16
CONECT      N15    2 N13  C14
CONECT      S16    2 C14  C17
CONECT      C17    4 S16  C18 H171 H172
CONECT      C18    3 C17  C19  S20
CONECT      C19    3 C18  C21  H19
CONECT      S20    2 C18  C22
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 S20  C21  H22
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN13    1 N13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    I96             40
HETNAM     I96 N-(2-ISOPROPYLPHENYL)-3-[(2-THIENYLMETHYL)THIO]-1H-1,2,
HETNAM   2 I96 4-TRIAZOL-5-AMINE
FORMUL      I96    C16 H18 N4 S2

RESIDUE    IA     56
CONECT      C      3 C2   C4   H
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   I
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C6   C7   HN1
CONECT      N2     2 C6   C8
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N6
CONECT      C19    3 C14  C18  H19
CONECT      N3     3 C13  C14  HN3
CONECT      N4     2 C13  C15
CONECT      N6     3 C18  C20  C23
CONECT      N7     4 C21  C22  C24  HN7
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 N7   C20 H211 H212
CONECT      C22    4 N7   C23 H221 H222
CONECT      C23    4 N6   C22 H231 H232
CONECT      C24    4 N7  H241 H242 H243
CONECT      I      1 C4
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    IA              56
HETNAM     IA  2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BE
HETNAM   2 IA  NZIMIDAZOLE
FORMUL      IA     C25 H24 I1 N6 1+

RESIDUE   IA2     21
CONECT     CL18    1 C10
CONECT      C10    3CL18  C9   N1
CONECT      C9     3 C10 CL17  C8
CONECT     CL17    1 C9
CONECT      C8     3 C9  CL16  C7
CONECT     CL16    1 C8
CONECT      C7     3 C8   C4   N1
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5  CL13  C1
CONECT     CL13    1 C6
CONECT      C3     3 C4   C2   O12
CONECT      C2     3 C3  CL14  C1
CONECT      N1     3 C10  C7   H1
CONECT     CL14    1 C2
CONECT      C1     3 C6   C2   HA
CONECT      O12    2 C3   H12
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H12    1 O12
CONECT      HA     1 C1
END   
HET    IA2             21
HETNAM     IA2 2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL
FORMUL      IA2    C10 H4 Cl5 N1 O1

RESIDUE   IA9     48
CONECT      CLG    1 CAX
CONECT      CAX    3 CLG  CAS  CAW
CONECT      CAS    3 CAX  CAA  CAT
CONECT      CAA    4 CAS  H1   H2   H3
CONECT      CAT    3 CAS  FAF  CAH
CONECT      FAF    1 CAT
CONECT      CAH    3 CAT  CAJ  H4
CONECT      CAJ    3 CAH  CAW  H5
CONECT      CAW    3 CAX  CAJ  CAR
CONECT      CAR    3 CAW  OAC  NAQ
CONECT      OAC    1 CAR
CONECT      NAQ    3 CAR  CAV  H6
CONECT      CAV    3 NAQ  CAL  CAY
CONECT      CAL    3 CAV  CAU  H7
CONECT      CAU    3 CAL  NBB  CAI
CONECT      NBB    3 CAU  OAE  OAD
CONECT      OAE    1 NBB
CONECT      OAD    1 NBB
CONECT      CAI    3 CAU  CAK  H8
CONECT      CAK    3 CAI  CAY  H9
CONECT      CAY    3 CAV  CAK  NBA
CONECT      NBA    3 CAY  CAO  CAP
CONECT      CAO    4 NBA  CAM  H10  H11
CONECT      CAM    4 CAO  NAZ  H12  H13
CONECT      NAZ    3 CAM  CAB  CAN
CONECT      CAB    4 NAZ  H15  H16  H17
CONECT      CAN    4 NAZ  CAP  H18  H19
CONECT      CAP    4 NBA  CAN  H20  H21
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAJ
CONECT      H6     1 NAQ
CONECT      H7     1 CAL
CONECT      H8     1 CAI
CONECT      H9     1 CAK
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H15    1 CAB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CAN
CONECT      H19    1 CAN
CONECT      H20    1 CAP
CONECT      H21    1 CAP
END   
HET    IA9             48
HETNAM     IA9 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl
HETNAM   2 IA9 )-5-nitrophenyl]benzamide
FORMUL      IA9    C19 H20 Cl1 F1 N4 O3

RESIDUE   IAA     38
CONECT      O4     2 C18  HO4
CONECT      C18    3 O4   O3   C17
CONECT      O3     1 C18
CONECT      C17    4 C18  O2  H171 H172
CONECT      O2     2 C17  N3
CONECT      N3     2 O2   C10
CONECT      C10    3 N3   C9   C12
CONECT      C9     3 C10  C8   N2
CONECT      C8     3 C9   C7   C6
CONECT      C7     3 C8   O1   N1
CONECT      O1     1 C7
CONECT      N1     2 C7   C1
CONECT      C1     3 N1   C2   C6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C1   C5
CONECT      N2     2 C9   C11
CONECT      C11    3 N2   C16  C12
CONECT      C16    4 C11  C15 H161 H162
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C11  C13
CONECT      HO4    1 O4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    IAA             38
HETSYN     IAA 2-{O-[2'-(2-OXO-(2H3H)INDOLE-3-YLIDENE)-(2'H3'H)INDOLE-
HETSYN   2 IAA 3'-YLIDENE]-AMINOOXY}-ACETATE
HETNAM     IAA ({[(3E)-2'-OXO-2',7'-DIHYDRO-2,3'-BIINDOL-3(7H)-YLIDENE
HETNAM   2 IAA ]AMINO}OXY)ACETIC ACID
FORMUL      IAA    C18 H13 N3 O4

RESIDUE   IAB     87
CONECT      C1X    4 C2X  O1X  O5X  H1X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      C3X    4 C2X  C4X  O3X  H3X
CONECT      C4X    4 C3X  C5X  O4X  H4X
CONECT      C5X    4 C4X  C6X  O5X  H5X
CONECT      C6X    4 C5X  O6X H6X1 H6X2
CONECT      O1X    2 C1X  C6W
CONECT      O2X    2 C2X  H5
CONECT      O3X    2 C3X  H4
CONECT      O4X    2 C4X  C1Y
CONECT      O5X    2 C1X  C5X
CONECT      O6X    2 C6X  H6X
CONECT      C1Y    4 O4X  C2Y  O5Y  H1Y
CONECT      C2Y    4 C1Y  C3Y  O2Y  H2Y
CONECT      C3Y    4 C2Y  C4Y  O3Y  H3Y
CONECT      C4Y    4 C3Y  C5Y  N4Y  H1
CONECT      C5Y    4 C4Y  C6Y  O5Y  H5Y
CONECT      C6Y    4 C5Y H6Y1 H6Y2 H6Y3
CONECT      O2Y    2 C2Y  H3
CONECT      O3Y    2 C3Y  H2
CONECT      N4Y    3 C4Y  C1Z  H4Y
CONECT      O5Y    2 C1Y  C5Y
CONECT      C1Z    4 N4Y  C2Z  C6Z  H1Z
CONECT      C2Z    4 C1Z  O2Z  C3Z  H2Z
CONECT      O2Z    2 C2Z  H10
CONECT      C3Z    4 C2Z  O3Z  C4Z  H3Z
CONECT      O3Z    2 C3Z  H11
CONECT      C4Z    4 C3Z  O4Z  C5Z  H4Z
CONECT      O4Z    2 C4Z  H12
CONECT      C5Z    3 C4Z  C6Z  C7Z
CONECT      C6Z    3 C1Z  C5Z  H6Z
CONECT      C7Z    4 C5Z  O7Z H7Z1 H7Z2
CONECT      O7Z    2 C7Z  H7Z
CONECT      C1W    4 C2W  O5W  O1W  H1W
CONECT      C2W    4 C1W  C3W  O2W  H2W
CONECT      C3W    4 C2W  C4W  O3W  H3W
CONECT      C4W    4 C3W  C5W  O4W  H4W
CONECT      C5W    4 C4W  C6W  O5W  H5W
CONECT      C6W    4 O1X  C5W H6W1 H6W2
CONECT      O2W    2 C2W  H7
CONECT      O3W    2 C3W  H8
CONECT      O4W    2 C4W  H9
CONECT      O5W    2 C1W  C5W
CONECT      O1W    2 C1W  H6
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT      H3X    1 C3X
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H6X1    1 C6X
CONECT     H6X2    1 C6X
CONECT      H5     1 O2X
CONECT      H4     1 O3X
CONECT      H6X    1 O6X
CONECT      H1Y    1 C1Y
CONECT      H2Y    1 C2Y
CONECT      H3Y    1 C3Y
CONECT      H1     1 C4Y
CONECT      H5Y    1 C5Y
CONECT     H6Y1    1 C6Y
CONECT     H6Y2    1 C6Y
CONECT     H6Y3    1 C6Y
CONECT      H3     1 O2Y
CONECT      H2     1 O3Y
CONECT      H4Y    1 N4Y
CONECT      H1Z    1 C1Z
CONECT      H2Z    1 C2Z
CONECT      H10    1 O2Z
CONECT      H3Z    1 C3Z
CONECT      H11    1 O3Z
CONECT      H4Z    1 C4Z
CONECT      H12    1 O4Z
CONECT      H6Z    1 C6Z
CONECT     H7Z1    1 C7Z
CONECT     H7Z2    1 C7Z
CONECT      H7Z    1 O7Z
CONECT      H1W    1 C1W
CONECT      H2W    1 C2W
CONECT      H3W    1 C3W
CONECT      H4W    1 C4W
CONECT      H5W    1 C5W
CONECT     H6W1    1 C6W
CONECT     H6W2    1 C6W
CONECT      H7     1 O2W
CONECT      H8     1 O3W
CONECT      H9     1 O4W
CONECT      H6     1 O1W
END   
HET    IAB             87
HETSYN     IAB 4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLO
HETSYN   2 IAB HEX-2-EN-1-YL]AMINO}-ALPHA-D-LYXO-HEXOPYRANOSYL-(1->4)-
HETSYN   3 IAB ALPHA-D-THREO-HEXOPYRANOSYL-(1->6)-ALPHA-L-THREO-HEXOPY
HETSYN   4 IAB RANOSE
HETNAM     IAB ISO-ACARBOSE
FORMUL      IAB    C25 H43 N1 O18

RESIDUE   IAC     22
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C7     3 C1   C8   C17
CONECT      C8     3 C7   N    H8
CONECT      C17    4 C7   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      N      3 C    C8   HN
CONECT      O2     2 C18  HO2
CONECT      O3     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN     1 N
CONECT      HO2    1 O2
END   
HET    IAC             22
HETSYN     IAC INDOLE ACETIC ACID
HETNAM     IAC 1H-INDOL-3-YLACETIC ACID
FORMUL      IAC    C10 H9 N1 O2

RESIDUE   IAD     35
CONECT      OD2    2 CG   HD2
CONECT      CG     3 OD2  OD1  CB
CONECT      OD1    1 CG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      O1     2 C    HO1
CONECT      N      3 CA   C11  H
CONECT      C11    3 N    O11  C10
CONECT      O11    1 C11
CONECT      C10    4 C11  C3   H1   H2A
CONECT      C3     3 C10  C2   C9
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C8   HN1
CONECT      C9     3 C3   C4   C8
CONECT      C4     3 C9   C5   H4
CONECT      C8     3 N1   C9   C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      HD2    1 OD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      H      1 N
CONECT      H1     1 C10
CONECT      H2A    1 C10
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    IAD             35
HETNAM     IAD N-[1H-INDOL-3-YL-ACETYL]ASPARTIC ACID
FORMUL      IAD    C14 H14 N2 O5

RESIDUE   IAG     29
CONECT      O3     2 C12  HO3
CONECT      C12    3 O3   O2   C11
CONECT      O2     1 C12
CONECT      C11    4 C12  N2  H111 H112
CONECT      N2     3 C11  C10  HN2
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  C2  HC91 HC92
CONECT      C2     3 C9   C1   C7
CONECT      C1     3 C2   N1   HC1
CONECT      N1     3 C1   C8   HN1
CONECT      C7     3 C2   C8   C3
CONECT      C8     3 N1   C7   C6
CONECT      C6     3 C8   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C7   C4   HC3
CONECT      HO3    1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN2    1 N2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC3    1 C3
END   
HET    IAG             29
HETNAM     IAG N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID
FORMUL      IAG    C12 H12 N2 O3

RESIDUE   IAM     37
CONECT      N      3 CA   HN2  H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HB1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  CT
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CT     4 CZ   NH   HT1  HT2
CONECT      NH     3 CT   CI   HH
CONECT      CI     4 NH   CK1  CK2  HI
CONECT      CK1    4 CI  HK11 HK12 HK13
CONECT      CK2    4 CI  HK21 HK22 HK23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HB1    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HH     1 NH
CONECT      HI     1 CI
CONECT     HK11    1 CK1
CONECT     HK12    1 CK1
CONECT     HK13    1 CK1
CONECT     HK21    1 CK2
CONECT     HK22    1 CK2
CONECT     HK23    1 CK2
CONECT      HXT    1 OXT
END   
HET    IAM             37
HETNAM     IAM 4-[(ISOPROPYLAMINO)METHYL]PHENYLALANINE
FORMUL      IAM    C13 H20 N2 O2

RESIDUE   IAN     27
CONECT      C1     3 C2   C6   C8
CONECT      O1     2 P1   C7
CONECT      P1     4 O1   O4   C8   O41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C8   C9
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 P1   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      C8     4 C1   P1   O3   H8
CONECT      C9     4 O3   H9   H9A  H9B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      O41    1 P1
END   
HET    IAN             27
HETNAM     IAN methyl hydrogen (R)-[(R)-methoxy(phenyl)methyl]phosphon
HETNAM   2 IAN ate
FORMUL      IAN    C9 H13 O4 P1

RESIDUE   IAP     23
CONECT      B      3 O1   O2   C1
CONECT      O1     2 B   HO11
CONECT      O2     2 B   HO21
CONECT      C1     3 B    C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H61
CONECT      N1     3 C5   C7  HN11
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   I    H81  H82
CONECT      I      1 C8
CONECT     HO11    1 O1
CONECT     HO21    1 O2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT     HN11    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IAP             23
HETNAM     IAP 4-IODO-ACETAMIDO PHENYLBORONIC ACID
FORMUL      IAP    C8 H9 B1 I1 N1 O3

RESIDUE   IAQ     57
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C3   H7   H7A  H7B
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C14  F22  C16
CONECT      C21    3 N17  N20  H21
CONECT      C24    4 N23  H24 H24A H24B
CONECT      C26    3 C28  C25  H26
CONECT      C28    3 C26  C29  H28
CONECT      O27    1 C25
CONECT      C25    3 C26  O27  N23
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C32  C31
CONECT      C32    4 N30  H32 H32A H32B
CONECT      C31    4 N30  H31 H31A H31B
CONECT      N23    3 C24  C25  C14
CONECT      C14    3 C13  C15  N23
CONECT      F22    1 C15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C16  N10  C12
CONECT      N10    2 C11  C9
CONECT      C12    3 C13  C11  N17
CONECT      N17    3 C21  C12  C18
CONECT      N20    2 C21  C19
CONECT      C19    3 N20  C18  H19
CONECT      C18    3 N17  C19  C9
CONECT      C9     3 N10  C18  N8
CONECT      N8     3 C9   C2   HN8
CONECT      C2     3 N8   C3   C1
CONECT      C3     3 C4   C7   C2
CONECT      C1     3 C6   C2   H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN8    1 N8
CONECT      H1     1 C1
END   
HET    IAQ             57
HETNAM     IAQ (2Z)-4-(dimethylamino)-N-{7-fluoro-4-[(2-methylphenyl)a
HETNAM   2 IAQ mino]imidazo[1,5-a]quinoxalin-8-yl}-N-methylbut-2-enami
HETNAM   3 IAQ de
FORMUL      IAQ    C24 H25 F1 N6 O1

RESIDUE   IAR     24
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   H
CONECT      O      1 C
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CD     4 NE   CG   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HH21
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH12    1 NH1
CONECT      OXT    2 C    HXT
CONECT      HE     1 NE
CONECT      HXT    1 OXT
END   
HET    IAR             24
HETNAM     IAR (2E)-5-[(diaminomethylidene)amino]-2-iminopentanoic aci
HETNAM   2 IAR d
FORMUL      IAR    C6 H12 N4 O2

RESIDUE   IAS     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      OD2    2 CG   HD2
CONECT      HD2    1 OD2
END   
HET    IAS             16
HETSYN     IAS L-aspartic acid
HETNAM     IAS BETA-L-ASPARTIC ACID
FORMUL      IAS    C4 H7 N1 O4

RESIDUE   IAV     38
CONECT      O1     1 C10
CONECT      C10    3 O1   N2   C9
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C12  C13  H11
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     2 C12  HO3
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C9     4 C10  C2  HC91 HC92
CONECT      C2     3 C9   C1   C7
CONECT      C1     3 C2   N1   HC1
CONECT      N1     3 C1   C8   HN1
CONECT      C8     3 N1   C6   C7
CONECT      C6     3 C8   C5   HC6
CONECT      C7     3 C2   C8   C3
CONECT      C3     3 C7   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
END   
HET    IAV             38
HETNAM     IAV N-[1H-INDOL-3-YL-ACETYL]VALINE ACID
FORMUL      IAV    C15 H18 N2 O3

RESIDUE    IB     60
CONECT      CYT    3 C2   C4   O
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 CYT  C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 CYT  C5   I
CONECT      C5     3 C1   C4   H5
CONECT      O      2 CYT  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C6   C7   HN1
CONECT      N2     2 C6   C8
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  C19  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N6
CONECT      C19    3 C14  C18  H19
CONECT      N3     3 C13  C14  HN3
CONECT      N4     2 C13  C15
CONECT      N6     3 C18  C20  C23
CONECT      N7     4 C21  C22  C24  HN7
CONECT      C20    4 N6   C21 H201 H202
CONECT      C21    4 N7   C20 H211 H212
CONECT      C22    4 N7   C23 H221 H222
CONECT      C23    4 N6   C22 H231 H232
CONECT      C24    4 N7  H241 H242 H243
CONECT      I      1 C4
CONECT      CN2    4 O   HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
END   
HET    IB              60
HETNAM     IB  2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-
HETNAM   2 IB  2,5'-BI-BENZIMIDAZOLE
FORMUL      IB     C26 H26 I1 N6 O1 1+

RESIDUE   IB2     78
CONECT      PA     4 O1A  O2A  C3A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  S2G  O5'
CONECT      O1G    1 PG
CONECT      S2G    2 PG  HSG2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3'
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C1D    4 O4D  C2D  N9A  H1D
CONECT      O5'    2 PG   C5'
CONECT      C5'    4 O5'  C4' H51X H52X
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3X
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2X
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N9A    3 C1D  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HNA1 HNA2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
xxCONECT     HOA2    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HOB2    1 O2B
CONECT     HSG2    1 S2G
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3'    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H1D    1 C1D
CONECT     H51X    1 C5'
CONECT     H52X    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3X    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2X    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8A    1 C8A
CONECT     HNA1    1 N6A
CONECT     HNA2    1 N6A
CONECT      H2A    1 C2A
END   
HET    IB2             78
HETSYN     IB2 ADO-P-CH2-P-PS-ADO
HETNAM     IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
FORMUL      IB2    C21 H29 N10 O14 P3 S1

RESIDUE   IB8     72
CONECT      C28    4 C23  O3  H281 H282
CONECT      C30    4 N3   C26 H301 H302
CONECT      N3     3 C30  C31  C23
CONECT      C31    4 N3  H311 H312 H313
CONECT      C25    4 N2  H251 H252 H253
CONECT      N2     3 C25  C24  C26
CONECT      C24    4 N2  H241 H242 H243
CONECT      C22    4 N1   C23 H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     2 C8   H2
CONECT      O1     1 C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C23    4 C28  N3   C22  H23
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O3
CONECT      O3     2 C28  C15
CONECT      C26    4 C30  N2  H261 H262
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H23    1 C23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    IB8             72
HETNAM     IB8 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)a
HETNAM   2 IB8 mino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11
HETNAM   3 IB8 -carboxylic acid
FORMUL      IB8    C29 H37 N3 O3

RESIDUE   IBA     52
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C4   N5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C6   C2   H7
CONECT      C1     3 C2   O21  O20
CONECT      O21    2 C1   H21
CONECT      O20    1 C1
CONECT      N4     3 C4   C8   HN4
CONECT      C8     4 N4   C11  C9   H8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C9     4 C8   C10  H91  H92
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C9  H101 H102 H103
CONECT      N5     3 C5   C13  C16
CONECT      C13    4 N5   C14  C18  C17
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 N5   C15  O13
CONECT      O13    1 C16
CONECT      C18    4 C13  O18 H181 H182
CONECT      O18    2 C18  H18
CONECT      C17    4 C13  N17 H171 H172
CONECT      N17    3 C17  H11  H12
CONECT      H21    1 O21
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H18    1 O18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H11    1 N17
CONECT      H12    1 N17
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H3     1 C3
END   
HET    IBA             52
HETSYN     IBA 1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-H
HETSYN   2 IBA YDROXYMETHYL-PYRROLIDIN-2-ONE
HETNAM     IBA 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLID
HETNAM   2 IBA IN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID
FORMUL      IBA    C18 H27 N3 O4

RESIDUE   IBB     50
CONECT      C1     4 C4   N1   N2   H1
CONECT      C2     4 C3   N1  H21A  H22
CONECT      C3     4 C2   N2   H31  H32
CONECT      C4     3 C1   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   N3
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C22  N3   N4
CONECT      C11    3 C12  C23  N6
CONECT      C12    3 C11  C13  N5
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C22  H14
CONECT      C15    3 C16  N5   N6
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O1
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C10  C14  C23
CONECT      C23    3 C11  C22  H23
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1   C3   HN2
CONECT      N3     3 C8   C10  HN3
CONECT      N4     2 C7   C10
CONECT      N5     2 C12  C15
CONECT      N6     3 C11  C15  HN6
CONECT      O1     2 C19  HO1
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT      HO1    1 O1
END   
HET    IBB             50
HETNAM     IBB 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZO
HETNAM   2 IBB LYL]BENZIMIDAZOLE
FORMUL      IBB    C23 H20 N6 O1

RESIDUE   IBC     31
CONECT      O4     2 C11  HO4
CONECT      C11    3 O4   O3   C10
CONECT      O3     1 C11
CONECT      C10    4 C11  N2   C9   H10
CONECT      N2     3 C10 HN21 HN22
CONECT      C9     4 C10  C4   H91  H92
CONECT      C4     3 C9   C1   C5
CONECT      C1     3 C4   C3   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C3   H81  H82
CONECT      C3     3 C1   C8   O1
CONECT      O1     2 C3   N1
CONECT      N1     2 O1   C2
CONECT      C2     3 C1   N1   O2
CONECT      O2     2 C2   HO2
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
END   
HET    IBC             31
HETSYN     IBC 2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISO
HETSYN   2 IBC XAZOLYL)PROPIONIC ACID
HETNAM     IBC 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)
HETNAM   2 IBC -L-ALANINE
FORMUL      IBC    C11 H14 N2 O4

RESIDUE   IBD     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAT
CONECT      C5     3 C4   C6   CAJ
CONECT      C6     3 N1   C5   CBA
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 CAL  HAB HABA HABB
CONECT      CAC    4 CAM  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      OAE    1 CAU
CONECT     CLAF    1 CAW
CONECT     CLAG    1 CAX
CONECT      CAH    3 CAW  CAX  HAH
CONECT      CAI    3 CAY  CBA  HAI
CONECT      CAJ    3 C5   CAZ  HAJ
CONECT      CAK    4 CAA  NAR  HAK HAKA
CONECT      CAL    4 CAB  NBE  HAL HALA
CONECT      CAM    4 CAC  NBE  HAM HAMA
CONECT      CAN    4 CAO  OAS  HAN HANA
CONECT      CAO    4 CAN  NBE  HAO HAOA
CONECT      NAR    3 CAK  CAU HNAR
CONECT      OAS    2 CAN  CAY
CONECT      SAT    2 C4   CAZ
CONECT      CAU    3 OAE  NAR  CAZ
CONECT      CAW    3CLAF  CAH  CAY
CONECT      CAX    3CLAG  CAH  CBA
CONECT      CAY    3 CAI  OAS  CAW
CONECT      CAZ    3 CAJ  SAT  CAU
CONECT      CBA    3 C6   CAI  CAX
CONECT      NBE    3 CAL  CAM  CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAR    1 NAR
END   
HET    IBD             56
HETNAM     IBD 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]pheny
HETNAM   2 IBD l}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
FORMUL      IBD    C21 H25 Cl2 N5 O2 S1

RESIDUE   IBF     12
CONECT      F6     1 C6
CONECT      C6     3 F6   C1   C5
CONECT      C1     3 C6   I1   C2
CONECT      I1     1 C1
CONECT      C5     3 C6   F5   C4
CONECT      F5     1 C5
CONECT      C4     3 C5   F4   C3
CONECT      F4     1 C4
CONECT      C3     3 C4   F3   C2
CONECT      F3     1 C3
CONECT      C2     3 C1   C3   F2
CONECT      F2     1 C2
END   
HET    IBF             12
HETNAM     IBF 1,2,3,4,5-pentafluoro-6-iodobenzene
FORMUL      IBF    C6 F5 I1

RESIDUE   IBG     50
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1 HA1C
CONECT      C1     3 CA1  O11  O12
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      CB1    4 CA1  CG1 HCB1 HCB2
CONECT      CG1    4 CB1  CD1 HCG1 HCG2
CONECT      CD1    3 CG1  OE1  N2
CONECT      OE1    1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2 HA2C
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CS
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HC31 HC32
CONECT      C3     3 CA3  O31  O32
CONECT      O31    2 C3   H31
CONECT      O32    1 C3
CONECT      CS     4 SG2  C1S HCS1 HCS2
CONECT      C1S    3 CS   C2S  C6S
CONECT      C2S    3 C1S  C3S  I2S
CONECT      C3S    3 C2S  C4S  H3S
CONECT      I2S    1 C2S
CONECT      C4S    3 C3S  C5S  H4S
CONECT      C5S    3 C4S  C6S  H5S
CONECT      C6S    3 C1S  C5S  H6S
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA1C    1 CA1
CONECT      H12    1 O12
CONECT     HCB1    1 CB1
CONECT     HCB2    1 CB1
CONECT     HCG1    1 CG1
CONECT     HCG2    1 CG1
CONECT      HN2    1 N2
CONECT     HA2C    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HC31    1 CA3
CONECT     HC32    1 CA3
CONECT      H31    1 O31
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT      H3S    1 C3S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT      H6S    1 C6S
END   
HET    IBG             50
HETNAM     IBG GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
FORMUL      IBG    C17 H22 I1 N3 O6 S1

RESIDUE   IBH     40
CONECT      F1     1 C11
CONECT      C11    3 F1   C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  F    C10
CONECT      F      1 C15
CONECT      C10    3 C11  C15  C9
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     3 C9   O    N3
CONECT      O      1 C8
CONECT      N3     2 C8   C7
CONECT      C7     3 N3   N2   S1
CONECT      N2     3 C7   N1   H2
CONECT      N1     2 N2   C6
CONECT      S1     2 C7   C6
CONECT      C6     3 N1   S1   C4
CONECT      C4     4 C6   C5   O1   C3
CONECT      C5     4 C4  H51C H52C H53C
CONECT      O1     2 C4   H1
CONECT      C3     3 C4   S    N
CONECT      S      2 C3   C2
CONECT      C2     3 S    C1   HA
CONECT      N      2 C3   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H2     1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H1     1 O1
CONECT      HA     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    IBH             40
HETNAM     IBH (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methy
HETNAM   2 IBH l-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiaz
HETNAM   3 IBH ol-2-ylidene]ethanamide
FORMUL      IBH    C16 H14 F2 N4 O2 S2

RESIDUE   IBI     95
CONECT      C1     4 C2   N3   H1   H1A
CONECT      C2     4 C1   N4   H2   H2A
CONECT      C5     4 C6   N3   H5   H5A
CONECT      C6     4 C5   N4   H6   H6A
CONECT      C7     4 C8   C9   H7   H7A
CONECT      C8     4 C7   C10  H8   H8A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C12    4 C11  C10  H12 H12A
CONECT      C15    3 C17  C13  H15
CONECT      C16    3 C18  O37  C14
CONECT      C17    3 C15  C18  C39
CONECT      C18    3 C16  C17  H18
CONECT      C21    4 C31  N23  C20  H21
CONECT      N22    3 C24  C36  C20
CONECT      C24    3 N22  C25  C29
CONECT      C31    4 C21  C32  H31 H31A
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C34  C35  N23  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    4 N22  H36 H36A H36B
CONECT      C38    4 O37  H38 H38A H38B
CONECT      C39    3 C17  O40  N41
CONECT      O40    1 C39
CONECT      O37    2 C16  C38
CONECT      C14    3 C16  N19  C13
CONECT      N19    3 C14  C26 HN19
CONECT      C26    3 N19  N27  N28
CONECT      N27    2 C26  C25
CONECT      C25    3 C24  N27  N23
CONECT      N23    3 C21  C33  C25
CONECT      N28    2 C26  C29
CONECT      C29    3 C24  N28  H29
CONECT      C20    3 C21  N22  O30
CONECT      O30    1 C20
CONECT      C13    3 C15  C14  H13
CONECT      N41    3 C39  C9  HN41
CONECT      C9     4 C7   C11  N41  H9
CONECT      C10    4 C8   C12  N3   H10
CONECT      N3     3 C1   C5   C10
CONECT      N4     3 C2   C6   C42
CONECT      C42    4 N4   C43  H42 H42A
CONECT      C43    4 C42  C45  C44  H43
CONECT      C45    4 C43  C44  H45 H45A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HN19    1 N19
CONECT      H29    1 C29
CONECT      H13    1 C13
CONECT     HN41    1 N41
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H44    1 C44
CONECT     H44A    1 C44
END   
HET    IBI             95
HETNAM     IBI N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohe
HETNAM   2 IBI xyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-
HETNAM   3 IBI 5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzami
HETNAM   4 IBI de
FORMUL      IBI    C34 H50 N8 O3

RESIDUE   IBK     38
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      OAC    1 CAP
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  SAO  HAE
CONECT      CAF    3 CAD  CAS  HAF
CONECT      CAG    3 CAQ  CAR  HAG
CONECT      CAH    4 NAL  CAT  HAH HAHA
CONECT      CAI    4 OAM  CAP  HAI HAIA
CONECT      CAJ    4 OAM  CAQ  HAJ HAJA
CONECT      NAK    2 OAN  CAQ
CONECT      NAL    3 CAH  CAP HNAL
CONECT      OAM    2 CAI  CAJ
CONECT      OAN    2 NAK  CAR
CONECT      SAO    2 CAE  CAS
CONECT      CAP    3 OAC  CAI  NAL
CONECT      CAQ    3 CAG  CAJ  NAK
CONECT      CAR    3 CAG  OAN  CAS
CONECT      CAS    3 CAF  SAO  CAR
CONECT      CAT    4 CAA  CAB  CAH  HAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAL    1 NAL
CONECT      HAT    1 CAT
END   
HET    IBK             38
HETNAM     IBK N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methox
HETNAM   2 IBK y}acetamide
FORMUL      IBK    C14 H18 N2 O3 S1

RESIDUE   IBM     30
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     3 C4   C2   C11
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C6   C10
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      O2     1 C2
CONECT      C10    4 N1  H101 H102 H103
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    IBM             30
HETNAM     IBM 3-ISOBUTYL-1-METHYLXANTHINE
FORMUL      IBM    C10 H14 N4 O2

RESIDUE   IBN     16
CONECT      C4     4 C2   H41  H42  H43
CONECT      C2     4 C4   C3   C1   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   N    H11  H12
CONECT      N      3 C1   HN1  HN2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    IBN             16
HETSYN     IBN ISOBUTYRONITRILE
HETNAM     IBN 2-METHYLPROPAN-1-AMINE
FORMUL      IBN    C4 H11 N1

RESIDUE   IBO     15
CONECT      CA     4 C    CB1  CB2  HA
CONECT      C      3 CA   NA   O2
CONECT      NA     3 C   HAN1 HAN2
CONECT      O2     1 C
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT     HAN1    1 NA
CONECT     HAN2    1 NA
CONECT      HA     1 CA
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
END   
HET    IBO             15
HETNAM     IBO 2-METHYLPROPANAMIDE
FORMUL      IBO    C4 H9 N1 O1

RESIDUE   IBP     33
CONECT      C1     3 C6   O1   O2
CONECT      C2     4 C3   C11  H21  H22
CONECT      C3     4 C2   C4   C5   H31
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     4 C1   C7   C8   H61
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT      HO1    1 O1
END   
HET    IBP             33
HETSYN     IBP 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
HETNAM     IBP IBUPROFEN
FORMUL      IBP    C13 H18 O2

RESIDUE   IBR     28
CONECT      C'     3 O'   C2'  H'
CONECT      O'     1 C'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C2'    3 C'   C1'  C3'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C4'  HN1  HN2
CONECT      C1     3 C2   O11  O12
CONECT      C2     4 C1'  C1   H21  H22
CONECT      O11    2 C1   C2E
CONECT      O12    1 C1
CONECT      C1E    4 C2E  BR  HE11 HE12
CONECT      C2E    4 O11  C1E HE21 HE22
CONECT      BR     1 C1E
CONECT      H'     1 C'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HE11    1 C1E
CONECT     HE12    1 C1E
CONECT     HE21    1 C2E
CONECT     HE22    1 C2E
END   
HET    IBR             28
HETNAM     IBR (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
FORMUL      IBR    C11 H12 Br1 N1 O3

RESIDUE   IBS     48
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    1 P1
CONECT      O12    2 P1   C21
CONECT      C21    4 O12  C24 H211 H212
CONECT      C24    3 C21  O29  C25
CONECT      O29    1 C24
CONECT      C25    4 C24  O26  H25 H251
CONECT      O26    2 C25  H26
CONECT      O13    2 P1  HO13
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H25    1 C25
CONECT     H251    1 C25
CONECT      H26    1 O26
xxCONECT     HO13    1 O13
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    IBS             48
HETNAM     IBS L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE
FORMUL      IBS    C9 H19 O17 P3

RESIDUE   IBU     18
CONECT      C      3 OA2  OA1  O3
CONECT      OA2    1 C
CONECT      OA1    2 C    CB
CONECT      CB     4 OA1  CG   H1B  H2B
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  H1D1 H2D1 H3D1
CONECT      CD2    4 CG  H1D2 H2D2 H3D2
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HG     1 CG
CONECT     H1D1    1 CD1
CONECT     H2D1    1 CD1
CONECT     H3D1    1 CD1
CONECT     H1D2    1 CD2
CONECT     H2D2    1 CD2
CONECT     H3D2    1 CD2
CONECT      O3     2 C    H10
CONECT      H10    1 O3
END   
HET    IBU             18
HETNAM     IBU 2-methylpropyl hydrogen carbonate
FORMUL      IBU    C5 H10 O3

RESIDUE   IBZ     16
CONECT      S      2 C    HS1
CONECT      C      4 S    C1   H1   H2
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   I
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      I      1 C2
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS1    1 S
END   
HET    IBZ             16
HETNAM     IBZ 2-IODOBENZYLTHIO GROUP
FORMUL      IBZ    C7 H7 I1 S1

RESIDUE    IC     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      N2     3 C2   H21  H22
CONECT      C4     3 N3   O4   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      O4     1 C4
CONECT      N1     3 C1'  C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   H5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO2'    1 O2'
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    IC              35
HETNAM     IC  ISOCYTIDINE-5'-MONOPHOSPHATE
FORMUL      IC     C9 H14 N3 O8 P1

RESIDUE   IC1     40
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C3   C1' H101
CONECT      C1'    3 C10  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6' H5'1
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O2'    2 C2'  C11
CONECT      O4'    2 C4'  C12
CONECT      O6'    2 C6'  C13
CONECT      C11    4 O2' H111 H112 H113
CONECT      C12    4 O4' H121 H122 H123
CONECT      C13    4 O6' H131 H132 H133
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H3'1    1 C3'
CONECT     H5'1    1 C5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    IC1             40
HETSYN     IC1 IC261
HETNAM     IC1 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE
FORMUL      IC1    C18 H17 N1 O4

RESIDUE   IC3     28
CONECT      N4     1 C11
CONECT      C11    2 N4   C9
CONECT      C9     3 C11  C10  C8
CONECT      C10    3 C9   N5   N1
CONECT      N5     3 C10 H51N H52N
CONECT      C8     3 C9   N2   H8
CONECT      N2     2 C8   N1
CONECT      N1     3 C10  N2   C1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   N3   C3
CONECT      N3     3 C2   O2   O1
CONECT      O2     1 N3
CONECT      O1     2 N3   H1
CONECT      C3     3 C2   C4  H31C
CONECT      C4     3 C3   C7   C5
CONECT      C7     4 C4   F3   F2   F1
CONECT      F3     1 C7
CONECT      F2     1 C7
CONECT      F1     1 C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5  H61C
CONECT      H8     1 C8
CONECT     H51N    1 N5
CONECT     H52N    1 N5
CONECT     H61C    1 C6
CONECT     H31C    1 C3
CONECT      H5     1 C5
CONECT      H1     1 O1
END   
HET    IC3             28
HETNAM     IC3 [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl
HETNAM   2 IC3 )phenyl](hydroxy)oxoammonium
FORMUL      IC3    C11 H7 F3 N5 O2 1+

RESIDUE   IC8     49
CONECT      CAT    4 CAP HAT1 HAT2 HAT3
CONECT      CAP    3 CAT  CAQ  CAH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAJ  HAR
CONECT      CAJ    3 CAR  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAP  CAI  NAG
CONECT      NAG    3 CAH  CAF  CAO
CONECT      CAF    3 NAG  OAB  CAE
CONECT      OAB    1 CAF
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    3 CAE  CAA  CAC
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  NAN
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAG  NAN  CAS
CONECT      CAS    4 CAO  N9  HAS1 HAS2
CONECT      N9     3 CAS  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H61N H62N
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    IC8             49
HETNAM     IC8 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLP
HETNAM   2 IC8 HENYL)QUINAZOLIN-4(3H)-ONE
FORMUL      IC8    C22 H19 N7 O1

RESIDUE   IC9     29
CONECT      O1     1 S
CONECT      S      4 O1   O2   C3   C2
CONECT      O2     1 S
CONECT      C3     4 S    C4   H1   H2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H3
CONECT      C8     3 C9   C7   H4
CONECT      C7     3 C8   C7M  C6
CONECT      C7M    4 C7   H5   H6   H7
CONECT      C6     3 C7   C5   H8
CONECT      C5     3 C4   C6   H9
CONECT      C2     4 S    N    H10  H11
CONECT      N      3 C2   C1   H12
CONECT      C1     4 N    H14  H15  H16
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C8
CONECT      H5     1 C7M
CONECT      H6     1 C7M
CONECT      H7     1 C7M
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 N
CONECT      H14    1 C1
CONECT      H15    1 C1
CONECT      H16    1 C1
END   
HET    IC9             29
HETNAM     IC9 N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
FORMUL      IC9    C10 H15 N1 O2 S1

RESIDUE   ICA     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      O7     2 C2   CA
CONECT      CA     1 O7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ICA             21
HETNAM     ICA ISOCITRATE CALCIUM COMPLEX
FORMUL      ICA    C6 H7 Ca1 O7

RESIDUE   ICC     19
CONECT      O      1 C6
CONECT      C6     3 O    N    C5
CONECT      N      3 C6   C1   HN
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 N    C2   H1   H1A
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    ICC             19
HETNAM     ICC azepan-2-one
FORMUL      ICC    C6 H11 N1 O1

RESIDUE   ICF     12
CONECT      FAC    1 CAJ
CONECT      CAJ    4 FAC  FAD  FAE  CAI
CONECT      FAD    1 CAJ
CONECT      FAE    1 CAJ
CONECT      CAI    4 CAJ CLAF  OAG  HAI
CONECT     CLAF    1 CAI
CONECT      OAG    2 CAI  CAH
CONECT      CAH    4 OAG  FAB  FAA  HAH
CONECT      FAB    1 CAH
CONECT      FAA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
END   
HET    ICF             12
HETSYN     ICF ISOFLURANE
HETNAM     ICF 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER
FORMUL      ICF    C3 H2 Cl1 F5 O1

RESIDUE   ICI     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     3 C3   O5   O6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      O7     2 C2   HO7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
END   
HET    ICI             21
HETNAM     ICI ISOCITRIC ACID
FORMUL      ICI    C6 H8 O7

RESIDUE   ICJ     86
CONECT      O1     2 C01  HO1
CONECT      O2     2 C03  HO2
CONECT      O3     2 C24  HO3
CONECT      C01    4 O1   C02  C10  H01
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 O2   C02  C04  H03
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  C14
CONECT      C09    4 C08  C11  H09 H09A
CONECT      C10    3 C01  C05  C19
CONECT      C11    4 C09  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C08  C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  C28  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 O3   C23  C25  H24
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C22  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  H31 H31A H31B
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    ICJ             86
HETSYN     ICJ 22S-butyl-1a,24R-dihydroxyvitamin D3
HETNAM     ICJ (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-buty
HETNAM   2 ICJ l-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-in
HETNAM   3 ICJ den-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-
HETNAM   4 ICJ diol
FORMUL      ICJ    C31 H52 O3

RESIDUE   ICL     47
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   CL   C4
CONECT      CL     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N1
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  N2   H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N2     3 C9   C13  HN2
CONECT      C13    3 N2   O3   O4
CONECT      O3     1 C13
CONECT      O4     2 C13  C14
CONECT      C14    4 O4   C15  C16  C17
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    ICL             47
HETNAM     ICL [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]
HETNAM   2 ICL -CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      ICL    C17 H23 Cl1 N2 O4

RESIDUE   ICN     19
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   O6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      O6     2 C4   H6
CONECT      C7     2 C4   N8
CONECT      N8     1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 O6
END   
HET    ICN             19
HETNAM     ICN (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
FORMUL      ICN    C6 H11 N1 O1

RESIDUE   ICO     19
CONECT      CAA    3 CAD  CAB  CAC
CONECT      CAD    3 CAA  CAI  HAD
CONECT      CAI    3 CAD  CAJ  HAI
CONECT      CAJ    3 CAI  CAF  HAJ
CONECT      CAF    3 CAJ  CAB  HAF
CONECT      CAB    3 CAA  CAF  NAE
CONECT      NAE    3 CAB  CAG  HAE
CONECT      CAG    3 NAE  CAC  HAG
CONECT      CAC    3 CAA  CAG  CAH
CONECT      CAH    3 CAC  OAL  OAK
CONECT      OAL    2 CAH  HAL
CONECT      OAK    1 CAH
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAE    1 NAE
CONECT      HAG    1 CAG
CONECT      HAL    1 OAL
END   
HET    ICO             19
HETNAM     ICO 1H-INDOLE-3-CARBOXYLIC ACID
FORMUL      ICO    C9 H7 N1 O2

RESIDUE   ICP     16
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    2 C4A  HN4
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    3 C5A H7A1 H7A2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HN4    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
END   
HET    ICP             16
HETSYN     ICP 4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
HETNAM     ICP 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE
FORMUL      ICP    C6 H7 N3

RESIDUE   ICR     36
CONECT      O6'    2 P    H6'
CONECT      P      4 O6'  O7'  O8'  O5'
CONECT      O7'    1 P
CONECT      O8'    2 P    H8'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   C7   C5   H4
CONECT      C7     3 C4   O9   O8
CONECT      O9     2 C7   HO9
CONECT      O8     1 C7
CONECT      C5     3 N1   C4   N6
CONECT      N6     2 C5   HN6
xxCONECT      H6'    1 O6'
xxCONECT      H8'    1 O8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO9    1 O9
CONECT      HN6    1 N6
END   
HET    ICR             36
HETNAM     ICR (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5
HETNAM   2 ICR -DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      ICR    C9 H14 N3 O9 P1

RESIDUE   ICS     18
CONECT      FE1    3 S1A  S2A  S4A
CONECT      MO1    3 S1B  S3B  S4B
CONECT      FE2    4 CX   S1A  S2A  S2B
CONECT      FE3    4 CX   S2A  S4A  S5A
CONECT      FE4    4 CX   S1A  S3A  S4A
CONECT      FE5    4 CX   S1B  S3A  S4B
CONECT      FE6    4 CX   S1B  S2B  S3B
CONECT      FE7    4 CX   S3B  S4B  S5A
CONECT      S1A    3 FE1  FE2  FE4
CONECT      S1B    3 MO1  FE5  FE6
CONECT      S2A    3 FE1  FE2  FE3
CONECT      S2B    2 FE2  FE6
CONECT      S3A    2 FE4  FE5
CONECT      S3B    3 MO1  FE6  FE7
CONECT      S4A    3 FE1  FE3  FE4
CONECT      S4B    3 MO1  FE5  FE7
CONECT      S5A    2 FE3  FE7
END   
HET    ICS             18
HETNAM     ICS iron-sulfur-molybdenum cluster with interstitial carbon
FORMUL      ICS    C1 Fe7 Mo1 S9

RESIDUE   ICT     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O7   C3   H2
CONECT      O7     2 C2   HO7
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ICT             21
HETNAM     ICT ISOCITRIC ACID
FORMUL      ICT    C6 H8 O7

RESIDUE   ICU     32
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4  HN11 HN12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   O2   C11  H8
CONECT      O2     2 C8   C9
CONECT      C9     3 O2   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C8   O4   O5
CONECT      O4     1 C11
CONECT      O5     2 C11  C12
CONECT      C12    4 O5  H121 H122 H123
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    ICU             32
HETNAM     ICU METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
FORMUL      ICU    C12 H13 N1 O6

RESIDUE   ICX     55
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C7   C2
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C23
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C23    3 C11  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26 HN25
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    3 C30  O32  N33
CONECT      O32    1 C31
CONECT      N33    3 C31  C34 HN33
CONECT      C34    4 N33  C35  H34 H34A
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  H38 H38A H38B
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   I1
CONECT      I1     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN33    1 N33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    ICX             55
HETNAM     ICX methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}ami
HETNAM   2 ICX no)hex-5-enoyl]glycinate
FORMUL      ICX    C23 H25 I1 N2 O4

RESIDUE   ICY     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   C0
CONECT      I      1 C2
CONECT      C0     4 SG   C1   H0   H0A
CONECT      C1     3 C0   C2   C6
CONECT      C2     3 I    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H0     1 C0
CONECT      H0A    1 C0
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    ICY             27
HETNAM     ICY S-(2-iodobenzyl)-L-cysteine
FORMUL      ICY    C10 H12 I1 N1 O2 S1

RESIDUE   ID2     28
CONECT      C2     3 O2   N1   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   I
CONECT      C6     3 C5   N1   H6
CONECT      O2     1 C2
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C2   C6   C1'
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      I      1 C5
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H6     1 C6
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    ID2             28
HETNAM     ID2 5-IODODEOXYURIDINE
FORMUL      ID2    C9 H11 I1 N2 O5

RESIDUE   ID3     34
CONECT      C1     4 C2   C6   C16  C17
CONECT      O1     1 C9
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O1   C8   C19
CONECT      C16    4 C1   H16 H16A H16B
CONECT      C17    4 C1   H17 H17A H17B
CONECT      C18    4 C5   H18 H18A H18B
CONECT      C19    4 C9   H19 H19A H19B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H3A    1 C3
CONECT      H4A    1 C4
END   
HET    ID3             34
HETSYN     ID3 beta-ionone
HETNAM     ID3 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-on
HETNAM   2 ID3 e
FORMUL      ID3    C13 H20 O1

RESIDUE   ID4     42
CONECT      CAL    4 CAJ  CAX  H1   H2
CONECT      CAJ    4 CAL  CAI  H3   H4
CONECT      CAI    4 CAJ  CAK  H5   H6
CONECT      CAK    4 CAI  CAM  H7   H8
CONECT      CAM    4 CAK  CAX  H9   H10
CONECT      CAW    3 CAT  CAU  SAZ
CONECT      CAT    3 CAW  CAR  FAF
CONECT      CAH    3 CAQ  NAY  H11
CONECT      NAO    2 CAQ  NAP
CONECT      CAU    3 CAW  CAS  FAG
CONECT      FAD    1 CAR
CONECT      CAR    3 CAT  FAD  CAV
CONECT      FAF    1 CAT
CONECT      CAV    3 CAR  CAS  NAY
CONECT      OAB    1 SAZ
CONECT      OAC    1 SAZ
CONECT      NAA    3 SAZ  H12  H13
CONECT      CAS    3 CAU  CAV  FAE
CONECT      FAG    1 CAU
CONECT      CAQ    3 CAH  NAO  CAN
CONECT      FAE    1 CAS
CONECT      SAZ    4 CAW  OAB  OAC  NAA
CONECT      NAY    3 CAH  CAV  NAP
CONECT      NAP    2 NAO  NAY
CONECT      CAN    4 CAQ  CAX  H14  H15
CONECT      CAX    4 CAL  CAM  CAN  H16
CONECT      H1     1 CAL
CONECT      H2     1 CAL
CONECT      H3     1 CAJ
CONECT      H4     1 CAJ
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAH
CONECT      H12    1 NAA
CONECT      H13    1 NAA
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAX
END   
HET    ID4             42
HETNAM     ID4 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-
HETNAM   2 ID4 tetrafluorobenzenesulfonamide
FORMUL      ID4    C15 H16 F4 N4 O2 S1

RESIDUE   ID5     38
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   O15
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      F8     1 C25
CONECT      F9     1 C5
CONECT      C11    3 C7   O16  N36
CONECT      C13    3 C18  N21  S22
CONECT      F14    1 C27
CONECT      O15    2 C4   C20
CONECT      O16    1 C11
CONECT      C18    4 C13  N36 H181 H182
CONECT      C20    4 O15  C32 H201 H202
CONECT      N21    2 C13  C26
CONECT      S22    2 C13  C24
CONECT      F23    1 C29
CONECT      C24    3 S22  C26  C27
CONECT      C25    3 F8   C28  C29
CONECT      C26    3 N21  C24  C29
CONECT      C27    3 F14  C24  C28
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 F23  C25  C26
CONECT      C32    3 C20  O33  O34
CONECT      O33    2 C32  H33
CONECT      O34    1 C32
CONECT      N36    3 C11  C18  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H28    1 C28
CONECT      H33    1 O33
CONECT      H36    1 N36
END   
HET    ID5             38
HETSYN     ID5 IDD552
HETNAM     ID5 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)M
HETNAM   2 ID5 ETHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID
FORMUL      ID5    C17 H10 F4 N2 O4 S1

RESIDUE   ID8     33
CONECT      O16    1 C14
CONECT      C14    3 O16  O15  C13
CONECT      O15    2 C14  H15
CONECT      C13    3 C14  C12  C8
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N7
CONECT      N7     3 C8   C6   H7
CONECT      C6     3 N7   C1   C5
CONECT      C1     3 C6   C17  C2
CONECT      C17    4 C1  H171 H172 H173
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C18
CONECT      C18    4 C2  H181 H182 H183
CONECT      H15    1 O15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ID8             33
HETSYN     ID8 MEFENAMIC ACID
HETNAM     ID8 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID
FORMUL      ID8    C15 H15 N1 O2

RESIDUE   IDA     38
CONECT      N2     3 C10 HN21 HN22
CONECT      C10    3 N2   O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  C1  HC91 HC92
CONECT      C1     3 C9   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     3 N1   C3   C8
CONECT      C3     3 C4   C2   C5
CONECT      C2     3 C1   C3   HC2
CONECT      C5     3 C3   C6   HC5
CONECT      C6     3 C5   C12  C7
CONECT      C12    4 C6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C4   C7   C11
CONECT      C11    4 C8   C15 H111 H112
CONECT      C15    3 C11  O3   O2
CONECT      O3     1 C15
CONECT      O2     2 C15  HO2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HC7    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO2    1 O2
END   
HET    IDA             38
HETNAM     IDA (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC
HETNAM   2 IDA  ACID
FORMUL      IDA    C15 H18 N2 O3

RESIDUE   IDB     48
CONECT      I1     1 C2
CONECT      I2     1 C4
CONECT      I3     1 C6
CONECT      O1     1 C7
CONECT      O2     2 C9   H2
CONECT      O3     1 C9
CONECT      N1     3 C3   C7   H1
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 I1   C1   C3
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 I2   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 I3   C1   C5
CONECT      C7     3 O1   N1   C8
CONECT      C8     4 C7   C10 H8C1 H8C2
CONECT      C9     3 O2   O3   C1
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C19 H111 H112
CONECT      I4     1 C13
CONECT      I5     1 C15
CONECT      I6     1 C17
CONECT      O4     1 C18
CONECT      O5     2 C20  HA
CONECT      O6     1 C20
CONECT      N2     3 C14  C18  HB
CONECT      C12    3 C13  C17  C20
CONECT      C13    3 I4   C12  C14
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 I5   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 I6   C12  C16
CONECT      C18    3 O4   N2   C19
CONECT      C19    4 C11  C18 H191 H192
CONECT      C20    3 O5   O6   C12
CONECT      H2     1 O2
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HA     1 O5
CONECT      HB     1 N2
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    IDB             48
HETSYN     IDB 3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIO
HETSYN   2 IDB DOBENZOIC ACID)
HETNAM     IDB 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANO
HETNAM   2 IDB YLAMINO]-2,4,6-TRIIODO-BENZOIC ACID
FORMUL      IDB    C20 H14 I6 N2 O6

RESIDUE   IDC     47
CONECT      C1A    4 C2A  O5A  O4B HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  O3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A  O6A HCA1 HCA2
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B HC2B
CONECT      C3B    4 C2B  C4B  O3B HC3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  N1B HC5B
CONECT      C6B    4 C5B  O6B HCB1 HCB2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C1A  C4B
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B HO6B
CONECT      N2B    2 C1B  C7B
CONECT      C7B    3 N2B  C8B HC7B
CONECT      C8B    3 N1B  C7B HC8B
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     HCA1    1 C6A
CONECT     HCA2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT     HC2B    1 C2B
CONECT     HC3B    1 C3B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     HCB1    1 C6B
CONECT     HCB2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT     HC7B    1 C7B
CONECT     HC8B    1 C8B
END   
HET    IDC             47
HETSYN     IDC IMIDAZOLE-DERIVED CELLOBIOSE
HETNAM     IDC 5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDI
HETNAM   2 IDC N-6YL-7,8-DIOL-GLUCOPYRANOSIDE
FORMUL      IDC    C14 H22 N2 O9

RESIDUE   IDD     36
CONECT      C1     3 C2   C6   C7B
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C2B    4 C1B  C3B  O2B H2B1
CONECT      C3B    4 C2B  C4B  O3B H3B1
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  N1B H5B1
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO21
CONECT      O3B    2 C3B HO31
CONECT      O4B    2 C4B HO41
CONECT      N1B    3 C1B  C5B  C8B
CONECT      O6B    2 C6B HO61
CONECT      N2B    2 C1B  C7B
CONECT      C7B    3 C1   N2B  C8B
CONECT      C8B    3 N1B  C7B H8B1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H2B1    1 C2B
CONECT     H3B1    1 C3B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO21    1 O2B
CONECT     HO31    1 O3B
CONECT     HO41    1 O4B
CONECT     HO61    1 O6B
CONECT     H8B1    1 C8B
END   
HET    IDD             36
HETSYN     IDD GLUCO-PHENYLIMIDAZOLE
HETNAM     IDD (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAH
HETNAM   2 IDD YDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDD    C14 H16 N2 O4

RESIDUE   IDE     41
CONECT      O6B    2 C6B  H6B
CONECT      C6B    4 O6B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  C4B  N1B  H5B
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  H3
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H2
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H1
CONECT      N1B    3 C5B  C8B  C1B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      C7B    3 C8B  N2B  C7
CONECT      N2B    2 C7B  C1B
CONECT      C1B    3 C2B  N1B  N2B
CONECT      C7     4 C7B  N1   H71  H72
CONECT      N1     3 C7   C1   HN1
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H8
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H6
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   H4
CONECT      H6B    1 O6B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3     1 O4B
CONECT      H3B    1 C3B
CONECT      H2     1 O3B
CONECT      H2B    1 C2B
CONECT      H1     1 O2B
CONECT      H8B    1 C8B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H8     1 C6
CONECT      H7     1 C5
CONECT      H6     1 C4
CONECT      H5     1 C3
CONECT      H4     1 C2
END   
HET    IDE             41
HETSYN     IDE ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
HETNAM     IDE (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(H
HETNAM   2 IDE YDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      IDE    C15 H19 N3 O4

RESIDUE   IDF     22
CONECT      O6B    1 C6
CONECT      C6     3 O6B  O6A  C5
CONECT      O6A    2 C6   H1
CONECT      C5     4 C6   O5   F5   C4
CONECT      O5     2 C5   C1
CONECT      F5     1 C5
CONECT      C4     4 C5   O4   C3   H2
CONECT      O4     2 C4   H3
CONECT      C3     4 C4   O3   C2   H4
CONECT      O3     2 C3   H5
CONECT      C2     4 C3   O2   C1   H6
CONECT      O2     2 C2   H7
CONECT      C1     4 O5   C2   F1   H8
CONECT      F1     1 C1
CONECT      H1     1 O6A
CONECT      H2     1 C4
CONECT      H3     1 O4
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C2
CONECT      H7     1 O2
CONECT      H8     1 C1
END   
HET    IDF             22
HETNAM     IDF 5-fluoro-alpha-L-idopyranosyluronic acid fluoride
FORMUL      IDF    C6 H8 F2 O6

RESIDUE   IDG     26
CONECT      C5     4 O5   C4   C6   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    IDG             26
HETNAM     IDG O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE
FORMUL      IDG    C6 H14 N2 O4

RESIDUE   IDH     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   I5   H5
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      I5     1 C5
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    IDH             14
HETNAM     IDH (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      IDH    C4 H5 I1 N2 O2

RESIDUE   IDI     21
CONECT      I      1 C6
CONECT      C4     3 C5   C9  HC41
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 I    C5   C7
CONECT      C7     3 C6   C8  HC71
CONECT      C8     3 C7   C9   C1
CONECT      C9     3 C4   C8   C3
CONECT      C1     4 C8   N1  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C9   C2  HC31 HC32
CONECT      N1     3 C1   C2  HN11
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HN11    1 N1
END   
HET    IDI             21
HETNAM     IDI 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
FORMUL      IDI    C9 H10 I1 N1

RESIDUE   IDJ     23
CONECT      O6B    2 C6   H1
CONECT      C6     3 O6B  O6A  C5
CONECT      O6A    1 C6
CONECT      C5     4 C6   N5   C4   H2
CONECT      N5     3 C5   C1   H3
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   O3   C2   H7
CONECT      O3     2 C3   H8
CONECT      C2     4 C3   O2   C1   H9
CONECT      O2     2 C2   H10
CONECT      C1     4 N5   C2   H11  H12
CONECT      H1     1 O6B
CONECT      H2     1 C5
CONECT      H3     1 N5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C2
CONECT      H10    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    IDJ             23
HETSYN     IDJ [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine
HETNAM     IDJ (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic a
HETNAM   2 IDJ cid
FORMUL      IDJ    C6 H11 N1 O5

RESIDUE   IDL     21
CONECT      C      3 N1   N2   C5
CONECT      N1     2 C    C8
CONECT      C2     3 N2   C3   H2
CONECT      N2     3 C    C2   C7
CONECT      O2     1 C18
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C18  HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C7     3 N2   C8   C17
CONECT      C8     3 N1   C7   H8
CONECT      C17    4 C7   C18  H17 H17A
CONECT      C18    3 O2   O3   C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      HO3    1 O3
END   
HET    IDL             21
HETNAM     IDL imidazo[1,2-a]pyridin-3-ylacetic acid
FORMUL      IDL    C9 H8 N2 O2

RESIDUE   IDM     18
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4A  H31  H32
CONECT      C4A    3 C3   C4   C7A
CONECT      C4     3 C4A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C4A  C7
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IDM             18
HETNAM     IDM INDOLINE
FORMUL      IDM    C8 H9 N1

RESIDUE   IDN     50
CONECT      C01    3 C02  N06  N19
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  N06  H05
CONECT      N06    2 C01  C05
CONECT      C07    3 C04  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  C13
CONECT      C12    4 N11 H121 H122 H123
CONECT      C13    4 N11  C14 H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  H15
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  C18  C23
CONECT      C18    3 C14  C17  C24
CONECT      N19    3 C01  C27  H19
CONECT      C20    4 N16 H201 H202 H203
CONECT      C21    3 C22  C24  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C24    3 C18  C21  H24
CONECT      C25    4 C02  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 N19  C26  O28
CONECT      O28    1 C27
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    IDN             50
HETSYN     IDN INDOLE NAPHTHYRIDINONE
HETNAM     IDN (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-
HETNAM   2 IDN 5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE
FORMUL      IDN    C22 H22 N4 O2

RESIDUE   IDO      1
END   
HET    IDO              1
HETNAM     IDO IODO GROUP
FORMUL      IDO    I1

RESIDUE   IDP     41
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    IDP             41
HETNAM     IDP INOSINE-5'-DIPHOSPHATE
FORMUL      IDP    C10 H14 N4 O11 P2

RESIDUE   IDR     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    IDR             23
HETNAM     IDR L-IDURONIC ACID
FORMUL      IDR    C6 H10 O7

RESIDUE   IDS     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   HO6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O62
CONECT     HOS3    1 O3S
END   
HET    IDS             27
HETSYN     IDS O2-SULFO-GLUCURONIC ACID
HETNAM     IDS 2-O-sulfo-alpha-L-idopyranuronic acid
FORMUL      IDS    C6 H10 O10 S1

RESIDUE   IDT     21
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6A  O6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6A    1 C6
CONECT      O6B    2 C6   HOB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HOB    1 O6B
END   
HET    IDT             21
HETNAM     IDT 4,5-DEHYDRO-L-IDURONIC ACID
FORMUL      IDT    C6 H8 O7

RESIDUE   IDU     27
CONECT      O1     2 C4   HO1
CONECT      C1     4 C2   O5   O4   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 O1   C3   C5   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O61    1 C6
CONECT      O62    2 C6   H8
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S    H9
CONECT      O4     2 C1   H10
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H8     1 O62
CONECT      H9     1 O3S
CONECT      H10    1 O4
END   
HET    IDU             27
HETNAM     IDU 2-O-sulfo-beta-L-altropyranuronic acid
FORMUL      IDU    C6 H10 O10 S1

RESIDUE   IDX     27
CONECT      C1     4 C2   O5   O9   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O10  H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O61  O62
CONECT      O2     2 C2   S
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   HO2S
CONECT      O3S    1 S
CONECT      O9     2 C1   H9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      O10    2 C4   H10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT     HO61    1 O61
CONECT     HO2S    1 O2S
CONECT      H9     1 O9
CONECT      H10    1 O10
END   
HET    IDX             27
HETNAM     IDX 2-O-sulfo-alpha-L-gulopyranuronic acid
FORMUL      IDX    C6 H10 O10 S1

RESIDUE   IDY     30
CONECT      S      4 O2   OS1  OS2  OS3
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 S    C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      O61    1 C6
CONECT      O62    2 C6  HO62
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      OS3    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT     HO62    1 O62
CONECT     HOS3    1 OS3
END   
HET    IDY             30
HETNAM     IDY methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid
FORMUL      IDY    C7 H12 O10 S1

RESIDUE   IDZ     28
CONECT      C1     3 C2   C17  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   NAI
CONECT      C7     3 C6   N8   NAL
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  NAL
CONECT      N16    3 C17  NAI  H16
CONECT      C17    3 C1   C5   N16
CONECT      NAL    2 C7   C14
CONECT      NAI    2 C6   N16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 N16
END   
HET    IDZ             28
HETNAM     IDZ 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
FORMUL      IDZ    C14 H10 N4

RESIDUE   IE2     38
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      NAB    3 SAX HNAB HNAA
CONECT      OAC    1 SAX
CONECT      OAD    1 SAX
CONECT      CAE    3 CAJ  CAP  HAE
CONECT      CAF    3 CAH  CAQ  HAF
CONECT      CAG    3 CAI  CAQ  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAK    3 NAM  CAS  HAK
CONECT      CAL    4 SAO  CAS  HAL HALA
CONECT      NAM    2 CAK  NAW
CONECT      NAN    2 CAP  CAU
CONECT      SAO    2 CAL  CAU
CONECT      CAP    3 CAA  CAE  NAN
CONECT      CAQ    3 CAF  CAG  NAW
CONECT      CAR    3 CAH  CAI  SAX
CONECT      CAS    3 CAK  CAL  CAV
CONECT      CAT    3 CAJ  CAU  CAV
CONECT      CAU    3 NAN  SAO  CAT
CONECT      CAV    3 CAS  CAT  NAW
CONECT      NAW    3 NAM  CAQ  CAV
CONECT      SAX    4 NAB  OAC  OAD  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    IE2             38
HETNAM     IE2 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-
HETNAM   2 IE2 1(4H)-yl)benzenesulfonamide
FORMUL      IE2    C16 H14 N4 O2 S2

RESIDUE   IE4     35
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C09  H10
CONECT      C19    3 C20  N18  H19
CONECT      C15    3 C14  N16  H15
CONECT      C22    3 C21  C14  C17
CONECT      C14    3 C15  C22  C12
CONECT      C12    3 C11  C14  S13
CONECT      C17    3 C22  N18  N16
CONECT      C09    3 C10  S13  S06
CONECT      C04    4 C03  N05 H041 H042
CONECT      C03    4 C04  N02 H031 H032
CONECT      N18    3 C19  C17  H18
CONECT      N16    2 C15  C17
CONECT      N05    3 C04  S06  H05
CONECT      N02    3 C03 H021 H022
CONECT      O07    1 S06
CONECT      O08    1 S06
CONECT      S13    2 C12  C09
CONECT      S06    4 C09  N05  O07  O08
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H18    1 N18
CONECT      H15    1 C15
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 N05
CONECT     H021    1 N02
CONECT     H022    1 N02
END   
HET    IE4             35
HETNAM     IE4 N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiop
HETNAM   2 IE4 hene-2-sulfonamide
FORMUL      IE4    C13 H14 N4 O2 S2

RESIDUE   IE6     38
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C06    3 C07  C05  H06
CONECT      C03    3 C04  C02  H03
CONECT      C07    3 C06  N08  H07
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C06  C04  C11
CONECT      C11    3 C12  C05  S15
CONECT      C02    3 C03  C01  N10
CONECT      C09    3 C04  N08  N10
CONECT      C14    3 C13  S15  S16
CONECT      C01    4 C02 H011 H012 H013
CONECT      C20    4 C21  N19 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N08    2 C07  C09
CONECT      N10    3 C02  C09  H10
CONECT      N19    3 C20  S16  H19
CONECT      N22    3 C21 H221 H222
CONECT      O17    1 S16
CONECT      O18    1 S16
CONECT      S15    2 C11  C14
CONECT      S16    4 C14  N19  O17  O18
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H03    1 C03
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H10    1 N10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H19    1 N19
CONECT     H221    1 N22
CONECT     H222    1 N22
END   
HET    IE6             38
HETNAM     IE6 N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4
HETNAM   2 IE6 -yl}thiophene-2-sulfonamide
FORMUL      IE6    C14 H16 N4 O2 S2

RESIDUE   IE8     50
CONECT      C      4 N    C1   H    HA
CONECT      N      3 C    HN   HNA
CONECT      O      2 C1   C2
CONECT      C1     4 C    O    C18  H1
CONECT      N1     2 C3   C4
CONECT      O1     2 C7   C8
CONECT      C2     3 O    C3   C10
CONECT      N2     3 C12  C13  HN2
CONECT      C3     3 N1   C2   H3
CONECT      N3     2 C13  C14
CONECT      C4     3 N1   C5   C9
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O1   C6   H7
CONECT      C8     3 O1   C5   H8
CONECT      C9     3 C4   C10  C11
CONECT      C10    3 C2   C9   H10
CONECT      C11    3 C9   C12  C17
CONECT      C12    3 N2   C11  H12
CONECT      C13    3 N2   N3   C17
CONECT      C14    3 N3   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C13  C16
CONECT      C18    3 C1   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    IE8             50
HETNAM     IE8 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-py
HETNAM   2 IE8 rrolo[2,3-b]pyridin-3-yl}pyridine
FORMUL      IE8    C24 H20 N4 O2

RESIDUE   IEL     30
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG'  HB   HBA
CONECT      CG'    4 CB   CG   HG' HG'A
CONECT      CG     4 CG'  CD   HG   HGA
CONECT      CD     4 CG   NE   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  CH2
CONECT      NH1    2 CZ  HNH1
CONECT      CH2    4 CZ   HH2 HH2A HH2B
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG'    1 CG'
CONECT     HG'A    1 CG'
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT     HH2B    1 CH2
END   
HET    IEL             30
HETNAM     IEL N~6~-[(1Z)-ethanimidoyl]-L-lysine
FORMUL      IEL    C8 H17 N3 O2

RESIDUE   IEM     38
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O7   O6   H6
CONECT      O7     2 C6   C7
CONECT      C7     4 O7   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C12  N5   O11
CONECT      C12    4 C11 H121 H122 H123
CONECT      N5     3 C5   C11  HN5
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O11    1 C11
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT      H1A    1 O1A
CONECT      HO4    1 O4
END   
HET    IEM             38
HETSYN     IEM ISOBUTYL ETHER MIMETIC
HETNAM     IEM 5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-
HETNAM   2 IEM 2-CARBOXYLIC ACID
FORMUL      IEM    C12 H19 N1 O6

RESIDUE   IEO     37
CONECT      N01    3 C01 H011 H012
CONECT      C01    3 N01  O01  C02
CONECT      O01    1 C01
CONECT      C02    3 C01  C03  C14
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  O1   C11
CONECT      O1     2 C05  C06
CONECT      C06    4 O1   C07  C10  H06
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  N02 H081 H082
CONECT      N02    3 C08  C09  H02
CONECT      C09    4 N02  C10 H091 H092
CONECT      C10    4 C06  C09 H101 H102
CONECT      C11    3 C05  C12  C14
CONECT      C12    3 C11  C13  C1
CONECT      C13    3 C12  N03  H13
CONECT      N03    3 C13  C14  HA
CONECT      C14    3 C02  C11  N03
CONECT      C1     2 C12  N1
CONECT      N1     1 C1
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H02    1 N02
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H13    1 C13
CONECT      HA     1 N03
END   
HET    IEO             37
HETNAM     IEO 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
FORMUL      IEO    C15 H16 N4 O2

RESIDUE   IET     35
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C8     3 C7   N1   N3
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   N5   S2
CONECT      N5     3 C9   C11  HN5
CONECT      S2     1 C9
CONECT      N3     2 C8   HN3
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    IET             35
HETNAM     IET 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-E
HETNAM   2 IET THYL]-THIOUREA
FORMUL      IET    C16 H12 Cl2 N4 S1

RESIDUE   IEY     41
CONECT      CA1    3 CB1  C1   HA1
CONECT      CB1    3 CA1  CG1  HB1
CONECT      CG1    3 CB1  CD3  N21
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     2 C2   H2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO1
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CD3    3 CG1  NE1  HD3
CONECT      NE1    3 CD3  C22  HA
CONECT      N21    2 CG1  C22
CONECT      C22    3 NE1  N21  H22
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      H2     1 O2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO1    1 OH
CONECT      HD3    1 CD3
CONECT      HA     1 NE1
CONECT      H22    1 C22
CONECT      HXT    1 OXT
END   
HET    IEY             41
HETNAM     IEY 2-((1E)-2-(5-IMIDAZOLYL)ETHENYL)-4-(P-HYDROXYBENZYLIDEN
HETNAM   2 IEY E)-5-IMIDAZOLINONE
FORMUL      IEY    C17 H16 N4 O4

RESIDUE   IFA     39
CONECT      FAF    1 CAT
CONECT      CAT    3 FAF  CAJ  CAY
CONECT      CAJ    3 CAT  CAS  HAJ
CONECT      CAS    3 CAJ  FAE  CAH
CONECT      FAE    1 CAS
CONECT      CAH    3 CAS  CAI  HAH
CONECT      CAI    3 CAH  CAY  HAI
CONECT      CAY    3 CAT  CAI  CAW
CONECT      CAW    3 CAY  CAL  CAK
CONECT      CAL    3 CAW  CAX  HAL
CONECT      CAK    3 CAW  CAU  HAK
CONECT      CAU    3 CAK  IAG  CAV
CONECT      IAG    1 CAU
CONECT      CAV    3 CAU  OAD  CAX
CONECT      OAD    2 CAV HOAD
CONECT      CAX    3 CAL  CAV  CAR
CONECT      CAR    3 CAX  OAC  NAO
CONECT      OAC    1 CAR
CONECT      NAO    3 CAR  CAM HNAO
CONECT      CAM    4 NAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAQ HAN1 HAN2
CONECT      CAQ    3 CAN  OAB  OAP
CONECT      OAB    1 CAQ
CONECT      OAP    2 CAQ  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT     HOAD    1 OAD
CONECT     HNAO    1 NAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    IFA             39
HETNAM     IFA METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL
HETNAM   2 IFA )CARBONYL]-BETA-ALANINATE
FORMUL      IFA    C17 H14 F2 I1 N1 O4

RESIDUE   IFB     36
CONECT      OAP    1 CAQ
CONECT      CAQ    3 OAP  OAB  CAN
CONECT      OAB    2 CAQ HOAB
CONECT      CAN    4 CAQ  CAM HAN1 HAN2
CONECT      CAM    4 CAN  NAO HAM1 HAM2
CONECT      NAO    3 CAM  CAR HNAO
CONECT      CAR    3 NAO  OAC  CAX
CONECT      OAC    1 CAR
CONECT      CAX    3 CAR  CAL  CAV
CONECT      CAL    3 CAX  CAW  HAL
CONECT      CAV    3 CAX  OAD  CAU
CONECT      OAD    2 CAV HOAD
CONECT      CAU    3 CAV  IAG  CAK
CONECT      IAG    1 CAU
CONECT      CAK    3 CAU  CAW  HAK
CONECT      CAW    3 CAL  CAK  CAY
CONECT      CAY    3 CAW  CAT  CAI
CONECT      CAT    3 CAY  FAF  CAJ
CONECT      FAF    1 CAT
CONECT      CAI    3 CAY  CAH  HAI
CONECT      CAH    3 CAI  CAS  HAH
CONECT      CAS    3 CAH  FAE  CAJ
CONECT      FAE    1 CAS
CONECT      CAJ    3 CAT  CAS  HAJ
CONECT     HOAB    1 OAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HNAO    1 NAO
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    IFB             36
HETNAM     IFB N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBON
HETNAM   2 IFB YL]-BETA-ALANINE
FORMUL      IFB    C16 H12 F2 I1 N1 O4

RESIDUE   IFC     52
CONECT      C1A    4 C1Y  H1A H1AA H1AB
CONECT      C1Y    3 C1A  C1Q  N1S
CONECT      C1Q    3 C1Y  N2G  H1Q
CONECT      N1S    2 C1Y  C1L
CONECT      C1L    3 N1S  N2G  H1L
CONECT      N2G    3 C1Q  C1L  C2C
CONECT      C2C    3 N2G  C1M  C1P
CONECT      C1M    3 C2C  C2B  H1M
CONECT      C1P    3 C2C  C2D  H1P
CONECT      C2D    3 C1P  C2H  C1O
CONECT      C2H    4 C2D  F1F  F1G  F1E
CONECT      F1F    1 C2H
CONECT      F1G    1 C2H
CONECT      F1E    1 C2H
CONECT      C1O    3 C2D  C2B  H1O
CONECT      C2B    3 C1M  C1O  C1W
CONECT      C1W    3 C2B  O1C  N1T
CONECT      O1C    1 C1W
CONECT      N1T    3 C1W  C2A HN1T
CONECT      C2A    3 N1T  C1N  C1K
CONECT      C1N    3 C2A  C2E  H1N
CONECT      C1K    3 C2A  C1J  H1K
CONECT      C1J    3 C1K  C1Z  H1J
CONECT      C1Z    3 C1J  C1B  C2E
CONECT      C1B    4 C1Z  H1B H1BA H1BB
CONECT      C2E    3 C1N  C1Z  N1U
CONECT      N1U    3 C2E  C1X HN1U
CONECT      C1X    3 N1U  O1D  C2F
CONECT      O1D    1 C1X
CONECT      C2F    3 C1X  C1I  O1V
CONECT      C1I    3 C2F  C1H  H1I
CONECT      C1H    3 C1I  N1R  H1H
CONECT      N1R    2 C1H  O1V
CONECT      O1V    2 C2F  N1R
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1Q    1 C1Q
CONECT      H1L    1 C1L
CONECT      H1M    1 C1M
CONECT      H1P    1 C1P
CONECT      H1O    1 C1O
CONECT     HN1T    1 N1T
CONECT      H1N    1 C1N
CONECT      H1K    1 C1K
CONECT      H1J    1 C1J
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT     HN1U    1 N1U
CONECT      H1I    1 C1I
CONECT      H1H    1 C1H
END   
HET    IFC             52
HETSYN     IFC N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluo
HETSYN   2 IFC romethyl)benzamido)phenyl)isoxazole-5-carboxamide
HETNAM     IFC N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl
HETNAM   2 IFC uoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-car
HETNAM   3 IFC boxamide
FORMUL      IFC    C23 H18 F3 N5 O3

RESIDUE   IFG     30
CONECT      N1     3 C2   C9   HN1
CONECT      C2     4 N1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   C9   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     4 N1   C5  HC91 HC92
CONECT      N2     3 C2   C7   HN2
CONECT      O7     1 C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    IFG             30
HETNAM     IFG (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL
HETNAM   2 IFG -PIPERIDINE
FORMUL      IFG    C8 H16 N2 O4

RESIDUE   IFL     22
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     3 C3   N    O2
CONECT      N      3 C2   C7   H
CONECT      C7     4 N    C5  H7C1 H7C2
CONECT      C5     4 C4   C7   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O2     1 C2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H      1 N
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    IFL             22
HETSYN     IFL ISOFAGOMINE LACTAM
HETNAM     IFL (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-O
HETNAM   2 IFL NE
FORMUL      IFL    C6 H11 N1 O4

RESIDUE   IFM     23
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N   H2C1 H2C2
CONECT      N      3 C2   C1   H
CONECT      C1     4 N    C5  H1C1 H1C2
CONECT      C5     4 C4   C1   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H      1 N
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    IFM             23
HETSYN     IFM (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
HETNAM     IFM 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE
FORMUL      IFM    C6 H13 N1 O3

RESIDUE   IFP     16
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A  F1   F2   F3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    2 C4A  HN4
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A H6A1
CONECT      C7A    3 C5A H7A1 H7A2
CONECT      F1     1 CM2
CONECT      F2     1 CM2
CONECT      F3     1 CM2
CONECT      HN4    1 N4A
CONECT     H6A1    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
END   
HET    IFP             16
HETSYN     IFP 4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
HETNAM     IFP 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMI
HETNAM   2 IFP NE
FORMUL      IFP    C6 H4 F3 N3

RESIDUE   IFS     39
CONECT      C1     3 P1   C2   C6
CONECT      O1     1 P1
CONECT      P1     4 C1   O1   O21  O22
CONECT      S1     2 C7   HS1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S1   C2   H7   H7A
CONECT     C101    4 C81 H101 H10A H10B
CONECT     C102    4 C82 H102 H10C H10D
CONECT      O21    2 P1   C82
CONECT      O22    2 P1   C81
CONECT      C81    4C101  O22  C91  H81
CONECT      C82    4C102  O21  C92  H82
CONECT      C91    4 C81  H91 H91A H91B
CONECT      C92    4 C82  H92 H92A H92B
CONECT      HS1    1 S1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     H101    1C101
CONECT     H10A    1C101
CONECT     H10B    1C101
CONECT     H102    1C102
CONECT     H10C    1C102
CONECT     H10D    1C102
CONECT      H81    1 C81
CONECT      H82    1 C82
CONECT      H91    1 C91
CONECT     H91A    1 C91
CONECT     H91B    1 C91
CONECT      H92    1 C92
CONECT     H92A    1 C92
CONECT     H92B    1 C92
END   
HET    IFS             39
HETSYN     IFS Diisopropyl 2-(sulfanylmethyl)phenylphosphonate
HETNAM     IFS bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonat
HETNAM   2 IFS e
FORMUL      IFS    C13 H21 O3 P1 S1

RESIDUE    IG     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO2'
CONECT      N6     3 C6   H61  H62
CONECT      O2     1 C2
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   H1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO2'    1 O2'
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H1     1 N1
END   
HET    IG              38
HETNAM     IG  ISOGUANOSINE-5'-MONOPHOSPHATE
FORMUL      IG     C10 H14 N5 O8 P1

RESIDUE   IGA     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      HN3    1 N3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HN7    1 N7
END   
HET    IGA             16
HETSYN     IGA Isoguanine
HETNAM     IGA 6-amino-3,7-dihydro-2H-purin-2-one
FORMUL      IGA    C5 H5 N5 O1

RESIDUE   IGC    144
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  O1   C17  H16
CONECT      O1     2 C16  HO1
CONECT      C17    4 C16  C18  N1   H17
CONECT      C18    4 C17  O2  H181 H182
CONECT      O2     2 C18  C19
CONECT      C19    4 O2   O3   C36  H19
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21  C22  H20
CONECT      C21    4 C20  O4  H211 H212
CONECT      O4     2 C21  HO4
CONECT      C22    4 C20  O5   C35  H22
CONECT      O5     2 C22  C23
CONECT      C23    4 O5   O6   C34  H23
CONECT      O6     2 C23  C24
CONECT      C24    4 O6   C25  C26  H24
CONECT      C25    4 C24  O7  H251 H252
CONECT      O7     2 C25  HO7
CONECT      C26    4 C24  O8   C27  H26
CONECT      O8     2 C26  HO8
CONECT      C27    4 C26  O9   C34  H27
CONECT      O9     2 C27  C28
CONECT      C28    4 O9   O10  C33  H28
CONECT      O10    2 C28  C29
CONECT      C29    4 O10  C30  C31  H29
CONECT      C30    4 C29  O11 H301 H302
CONECT      O11    2 C30  H11
CONECT      C31    4 C29  O12  C32  H31
CONECT      O12    2 C31  H12
CONECT      C32    4 C31  O13  C33  H32
CONECT      O13    2 C32  H13
CONECT      C33    4 C28  C32  O14  H33
CONECT      O14    2 C33  H1
CONECT      C34    4 C23  C27  O15  H34
CONECT      O15    2 C34  H2
CONECT      C35    4 C22  O16  C36  H35
CONECT      O16    2 C35  H3
CONECT      C36    4 C19  C35  O17  H36
CONECT      O17    2 C36  H4
CONECT      N1     3 C17  C37  HN1
CONECT      C37    3 N1   O18  C38
CONECT      O18    1 C37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO1    1 O1
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO4    1 O4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO7    1 O7
CONECT      H26    1 C26
CONECT      HO8    1 O8
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H11    1 O11
CONECT      H31    1 C31
CONECT      H12    1 O12
CONECT      H32    1 C32
CONECT      H13    1 O13
CONECT      H33    1 C33
CONECT      H1     1 O14
CONECT      H34    1 C34
CONECT      H2     1 O15
CONECT      H35    1 C35
CONECT      H3     1 O16
CONECT      H36    1 C36
CONECT      H4     1 O17
CONECT      HN1    1 N1
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    IGC            144
HETSYN     IGC ISOGLOBOTRIHEXOSYLCERAMIDE
HETNAM     IGC N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA
HETNAM   2 IGC -D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}ME
HETNAM   3 IGC THYL)-2-HYDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE
FORMUL      IGC    C44 H81 N1 O18

RESIDUE   IGL     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB   CD2 HG22 HG23
CONECT      CD1    3 CG1  CE1  CD2
CONECT      CE1    3 CD1  CH1  HE1
CONECT      CH1    3 CE1  CH2  HH1
CONECT      CH2    3 CH1  CE2  HH2
CONECT      CE2    3 CH2  CD2  HE2
CONECT      CD2    3 CG2  CD1  CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HE1    1 CE1
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HE2    1 CE2
END   
HET    IGL             27
HETNAM     IGL ALPHA-AMINO-2-INDANACETIC ACID
FORMUL      IGL    C11 H13 N1 O2

RESIDUE   IGM     63
CONECT      O25    1 S21
CONECT      S21    4 O25  O24  N23  C18
CONECT      O24    1 S21
CONECT      N23    3 S21  C27  C28
CONECT      C27    4 N23  C29 H271 H272
CONECT      C29    4 C27  O31 H291 H292
CONECT      O31    2 C29  C30
CONECT      C30    4 O31  C28 H301 H302
CONECT      C28    4 N23  C30 H281 H282
CONECT      C18    3 S21  C22  C16
CONECT      C22    3 C18  CL2  C19
CONECT      CL2    1 C22
CONECT      C19    3 C22  C17  H19
CONECT      C17    3 C19  CL1  C14
CONECT      CL1    1 C17
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C17  C16  C13
CONECT      C13    3 C14  O15  N10
CONECT      O15    1 C13
CONECT      N10    3 C13  C5   H10
CONECT      C5     3 N10  C2   S7
CONECT      C2     3 C5   C6   C1
CONECT      C6     2 C2   N11
CONECT      N11    1 C6
CONECT      S7     2 C5   C3
CONECT      C3     3 S7   C1   C8
CONECT      C1     3 C2   C3   C4
CONECT      C8     4 C3   N12 H81C H82C
CONECT      N12    3 C8   C9   C32
CONECT      C9     4 N12  C4  H91C H92C
CONECT      C4     4 C1   C9  H41C H42C
CONECT      C32    4 N12  C33 H321 H322
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  O39  C35
CONECT      O39    2 C36  H39
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H10    1 N10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H39    1 O39
CONECT      H35    1 C35
END   
HET    IGM             63
HETNAM     IGM 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methy
HETNAM   2 IGM l]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholi
HETNAM   3 IGM n-4-ylsulfonyl-benzamide
FORMUL      IGM    C26 H24 Cl2 N4 O5 S2

RESIDUE   IGN     69
CONECT      C1     3 O2   N3   C12
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H31
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C6   C8   H71
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C8   H91
CONECT      N10    3 C8  H101 H102
CONECT      N11    3 C12  C16  C32
CONECT      C12    4 C1   N11  C13 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      O31    1 C32
CONECT      C32    3 N11  O31  C33
CONECT      C33    4 C32  C34  N21 H331
CONECT      C34    4 C33  C52 H341 H342
CONECT      C51    4 C52  C56 H511 H512
CONECT      C52    4 C34  C51  C53 H521
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C51  C55 H561 H562
CONECT      N21    3 C33  C22 H211
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 H251
CONECT      H31    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 N7
CONECT      H91    1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H211    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 O25
END   
HET    IGN             69
HETSYN     IGN INOGATRAN (ASTRA-ZENECA)
HETNAM     IGN {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL
HETNAM   2 IGN )AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXO
HETNAM   3 IGN ETHYL]AMINO}ACETIC ACID
FORMUL      IGN    C21 H38 N6 O4

RESIDUE   IGP     33
CONECT      C1     4 OP4  C2   H11  H12
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      OP4    2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   CG   H3
CONECT      O3     2 C3   HO3
CONECT      CG     3 C3   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HN1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HN1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    IGP             33
HETNAM     IGP INDOLE-3-GLYCEROL PHOSPHATE
FORMUL      IGP    C11 H14 N1 O6 P1

RESIDUE   IGU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN3    1 N3
END   
HET    IGU             37
HETNAM     IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
FORMUL      IGU    C10 H14 N5 O7 P1

RESIDUE   IH1     65
CONECT      C27    3 C28  C26  BR
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C28  C24 HC29
CONECT      C24    3 C29  C25  S
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C27  C25 HC26
CONECT      BR     1 C27
CONECT      S      4 C24  O1   O2   C23
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C23    4 S    C22 H231 H232
CONECT      C22    4 C23  N20 H221 H222
CONECT      C13    4 C14  N18  C12 HC13
CONECT      C14    3 C13  C15 HC14
CONECT      C15    3 C14  C16 HC15
CONECT      C16    4 C15  N17 H161 H162
CONECT      C19    3 N17  O19  N20
CONECT      C21    3 N18  O21  N20
CONECT      N17    3 C16  C19  N18
CONECT      N18    3 C13  C21  N17
CONECT      O21    1 C21
CONECT      O19    1 C19
CONECT      N20    3 C22  C19  C21
CONECT      C12    3 C13  O12  N9
CONECT      O12    1 C12
CONECT      C1     4 C2   N9  HC11 HC12
CONECT      C2     4 C1   C3   C7   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6   C8   HC5
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      N9     3 C12  C1   HN9
CONECT      C7     4 C2   C6  HC71 HC72
CONECT      C8     3 C5   N11  N10
CONECT      N11    3 C8  H111 H112
CONECT      N10    2 C8  HN10
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN9    1 N9
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     HN10    1 N10
END   
HET    IH1             65
HETNAM     IH1 2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8
HETNAM   2 IH1 -TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBO
HETNAM   3 IH1 XYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH1    C23 H29 Br1 N6 O5 S1

RESIDUE   IH2     75
CONECT      N9     3 C1   C12  HN9
CONECT      C1     4 N9   C2   H11  H12
CONECT      N10    3 C8  H101 H102
CONECT      N11    2 C8  HN11
CONECT      C8     3 N10  N11  C5
CONECT      C2     4 C1   C7   C3   H2
CONECT      C7     4 C2   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C8   C6   C4   H5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C17    4 N18  C15 H171 H172
CONECT      N18    3 C17  C20  N19
CONECT      C20    3 N18  O20  N21
CONECT      O20    1 C20
CONECT      N21    3 C20  C22  C23
CONECT      C22    3 N21  O22  N19
CONECT      O22    1 C22
CONECT      N19    3 N18  C22  C13
CONECT      C13    4 N19  C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C17  C14  C16
CONECT      C12    3 N9   C13  O12
CONECT      C16    4 C15 H161 H162 H163
CONECT      O12    1 C12
CONECT      C23    4 N21  C24 H231 H232
CONECT      C24    4 C23  C25  C31  H24
CONECT      C28    3 C29  C27  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C25  H30
CONECT      C25    3 C24  C30  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      C34    3 C35  C33  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C31  H36
CONECT      C31    3 C24  C36  C32
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C34  C32  H33
CONECT      HN9    1 N9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HN11    1 N11
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    IH2             75
HETNAM     IH2 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA
HETNAM   2 IH2 HYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC
HETNAM   3 IH2  ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
FORMUL      IH2    C30 H36 N6 O3

RESIDUE   IH3     76
CONECT      C1     3 NC   C2   C5
CONECT      NC     3 C1   C3   HNC
CONECT      C3     3 NC   NA   NB
CONECT      NA     2 C3   C2
CONECT      C2     3 C1   NA   HC2
CONECT      NB     3 C3  HNB1 HNB2
CONECT      N10    3 C8   C11 HN10
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C8     4 N10  C7   C9   HC8
CONECT      C9     4 C8   C4  HC91 HC92
CONECT      C4     4 C9   C5  HC41 HC42
CONECT      C5     4 C1   C4   C6   HC5
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      N20    3 C19  C21  C22
CONECT      C19    3 N20  O19  N17
CONECT      O19    1 C19
CONECT      N17    3 C19  N18  C16
CONECT      N18    3 N17  C21  C12
CONECT      C21    3 N20  N18  O21
CONECT      O21    1 C21
CONECT      C16    4 N17  C14 H161 H162
CONECT      C14    3 C16  C13  C15
CONECT      C13    3 C14  C12 HC13
CONECT      C12    4 N18  C13  C11 HC12
CONECT      C15    4 C14 H151 H152 H153
CONECT      C11    3 N10  C12  O11
CONECT      O11    1 C11
CONECT      C23    4 C22  C24  C30 HC23
CONECT      C22    4 N20  C23 H221 H222
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C25  C27 HC26
CONECT      C27    3 C26  C28 HC27
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C24  C28 HC29
CONECT      C30    3 C23  C31  C35
CONECT      C31    3 C30  C32 HC31
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C30  C34 HC35
CONECT      HNC    1 NC
CONECT      HC2    1 C2
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     HN10    1 N10
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HC13    1 C13
CONECT     HC12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HC23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HC27    1 C27
CONECT     HC28    1 C28
CONECT     HC29    1 C29
CONECT     HC31    1 C31
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
END   
HET    IH3             76
HETNAM     IH3 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRA
HETNAM   2 IH3 HYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC
HETNAM   3 IH3  ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
FORMUL      IH3    C31 H35 N7 O3

RESIDUE   IH4     88
CONECT      O27    1 C26
CONECT      C26    3 O27  O28  C25
CONECT      O28    2 C26  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    3 C25  C30  C23
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C21  H31
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C31  C22  C20
CONECT      C20    3 C21  C32  C19
CONECT      C32    3 C20  C33  H32
CONECT      C33    3 C32  C17  H33
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C33  C18  C16
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C2   C4
CONECT      C2     3 N3   C34  O1
CONECT      C34    3 C2   C35  C44
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C43  C38
CONECT      C43    3 C37  C44  H43
CONECT      C44    3 C34  C43  H44
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      O1     1 C2
CONECT      C4     4 N3   C5   C15  H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   N7  H6C1 H6C2
CONECT      N7     3 C6   C14  C8
CONECT      C14    4 N7   C15 H141 H142
CONECT      C15    4 C4   C14 H151 H152
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     3 C8   N10  N13
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C9   C12
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    IH4             88
HETNAM     IH4 N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)
FORMUL      IH4    C37 H44 N4 O3

RESIDUE   IH5     39
CONECT      O3     2 C15  HO3
CONECT      C15    3 O3   O4   C13
CONECT      O4     1 C15
CONECT      C13    4 C15  C01 H131 H132
CONECT      C01    3 C13  C11  C03
CONECT      C11    3 C01  C09  H11
CONECT      C09    3 C11  C07  CL6
CONECT      C07    3 C09  O2   C05
CONECT      O2     2 C07  C2
CONECT      C2     3 O2   C12  C4
CONECT      C12    3 C2   C10  H12
CONECT      C10    3 C12  C8   H10
CONECT      C8     3 C10  O1   C6
CONECT      O1     2 C8   HO1
CONECT      C6     3 C8   C4   C14
CONECT      C4     3 C2   C6   H4
CONECT      C14    4 C6   C16  C18  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C18    4 C14 H181 H182 H183
CONECT      C05    3 C07  C03  CL5
CONECT      C03    3 C01  C05  H03
CONECT      CL5    1 C05
CONECT      CL6    1 C09
CONECT      HO3    1 O3
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H03    1 C03
END   
HET    IH5             39
HETSYN     IH5 3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]AC
HETSYN   2 IH5 ETIC ACID
HETNAM     IH5 {3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENY
HETNAM   2 IH5 L}ACETIC ACID
FORMUL      IH5    C17 H16 Cl2 O4

RESIDUE   IH6     48
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     4 C3   O1   H41  H42
CONECT      O1     2 C4   C5
CONECT      C5     3 O1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      S1     4 C8   O2   O3   N1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N1     3 S1   C11  C14
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  S2  H121 H122
CONECT      S2     2 C12  C13
CONECT      C13    4 S2   C14  C16  C17
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 C14  O4   N2
CONECT      O4     1 C15
CONECT      N2     3 C15  O5   HN2
CONECT      O5     2 N2   HO5
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    IH6             48
HETNAM     IH6 (3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,
HETNAM   2 IH6 2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
FORMUL      IH6    C17 H22 N2 O5 S2

RESIDUE   IH9     28
CONECT      OAD    1 SAO
CONECT      SAO    4 OAD  OAA  OAB  CAJ
CONECT      OAA    2 SAO  H11
CONECT      OAB    1 SAO
CONECT      CAJ    4 SAO  CAI  H1   H12
CONECT      CAI    4 CAJ  NAL  H2   H13
CONECT      NAL    3 CAI  CAK  H3
CONECT      CAK    4 NAL  CAN  H4   H5
CONECT      CAN    3 CAK  CAH  CAG
CONECT      CAH    3 CAN  CAM  H6
CONECT      CAG    3 CAN  CAE  H7
CONECT      CAE    3 CAG  CAF  H8
CONECT      CAF    3 CAE  CAM  H9
CONECT      CAM    3 CAH  CAF  OAC
CONECT      OAC    2 CAM  H10
CONECT      H1     1 CAJ
CONECT      H2     1 CAI
CONECT      H3     1 NAL
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAH
CONECT      H7     1 CAG
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 OAC
CONECT      H11    1 OAA
CONECT      H12    1 CAJ
CONECT      H13    1 CAI
END   
HET    IH9             28
HETNAM     IH9 2-[(3-hydroxybenzyl)amino]ethanesulfonic acid
FORMUL      IH9    C9 H13 N1 O4 S1

RESIDUE   IHA     51
CONECT      O27    2 C25  H1
CONECT      C25    3 O27  O26  C24
CONECT      O26    1 C25
CONECT      C24    4 C25  O23  H2   H3
CONECT      O23    2 C24  C22
CONECT      C22    3 O23  C21  C28
CONECT      C21    3 C22  C20  H4
CONECT      C28    3 C22  C29  H5
CONECT      C29    3 C28  C30  H6
CONECT      C30    3 C29  C20  S31
CONECT      C20    3 C21  C30  N19
CONECT      N19    2 C20  C18
CONECT      S31    2 C30  C18
CONECT      C18    3 N19  S31  C17
CONECT      C17    4 C18  N16  H7   H8
CONECT      N16    3 C17  C15  H9
CONECT      C15    3 N16  N14  N32
CONECT      N14    2 C15  N13
CONECT      N13    2 N14  C12
CONECT      C12    3 N13  C11  H10
CONECT      N32    2 C15  C11
CONECT      C11    3 C12  N32  C10
CONECT      C10    3 C11  C3   C7
CONECT      C3     3 C10  O2   C4
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      C7     3 C10  O8   C6
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   H14  H15  H16
CONECT      C6     3 C7   C5   H17
CONECT      C5     3 C6   C4   H18
CONECT      C4     3 C3   C5   H19
CONECT      H1     1 O27
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C21
CONECT      H5     1 C28
CONECT      H6     1 C29
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 N16
CONECT      H10    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C6
CONECT      H18    1 C5
CONECT      H19    1 C4
END   
HET    IHA             51
HETNAM     IHA {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino
HETNAM   2 IHA }methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
FORMUL      IHA    C21 H19 N5 O5 S1

RESIDUE   IHB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   I3   C4
CONECT      I3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    IHB             16
HETNAM     IHB 3-IODO-4-HYDROXYBENZOIC ACID
FORMUL      IHB    C7 H5 I1 O3

RESIDUE   IHC     43
CONECT      CL1    1 C13
CONECT      CL2    1 C17
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C8   C9   H1
CONECT      O1     2 C1   H2
CONECT      C2     4 C1   O3   H3   H4
CONECT      N2     2 N3   C9
CONECT      O2     1 C1
CONECT      C3     3 O3   C4   C19
CONECT      N3     2 N2   C10
CONECT      O3     2 C2   C3
CONECT      C4     3 C3   C5   H5
CONECT      N4     2 C9   C11
CONECT      C5     3 C4   C6   H6
CONECT      N5     2 C7   C18
CONECT      C6     3 C5   C18  S
CONECT      C7     3 N5   C8   S
CONECT      C8     4 N1   C7   H7   H8
CONECT      C9     3 N1   N2   N4
CONECT      C10    3 N3   C11  H9
CONECT      C11    3 N4   C10  C12
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 CL1  C12  C14
CONECT      C14    3 C13  C15  H10
CONECT      C15    3 C14  C16  H11
CONECT      C16    3 C15  C17  H12
CONECT      C17    3 CL2  C12  C16
CONECT      C18    3 N5   C6   C19
CONECT      C19    3 C3   C18  H13
CONECT      S      2 C6   C7
CONECT      H1     1 N1
CONECT      H2     1 O1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C19
END   
HET    IHC             43
HETNAM     IHC {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}
HETNAM   2 IHC methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid
FORMUL      IHC    C19 H13 Cl2 N5 O3 S1

RESIDUE   IHD     50
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   I1   H21  H22
CONECT      I1     1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    IHD             50
HETNAM     IHD 1-IODOHEXADECANE
FORMUL      IHD    C16 H33 I1

RESIDUE   IHE     55
CONECT      C01    4 C04  N06 H011 H012
CONECT      C02    4 N03  C05 H021 H022
CONECT      N03    3 C02  C04  C15
CONECT      C04    4 C01  N03 H041 H042
CONECT      C05    4 C02  N06 H051 H052
CONECT      N06    3 C01  C05  C16
CONECT      C15    4 N03 H151 H152 H153
CONECT      C16    4 N06  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  C21
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C26
CONECT      C21    3 N18  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  C27
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  N28
CONECT      C26    3 N20  C21  C25
CONECT      N28    3 C25  C29  H28
CONECT      C29    4 N28  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      N35    1 C27
CONECT      C27    2 C23  N35
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H28    1 N28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    IHE             55
HETSYN     IHE NVP-ABE854
HETNAM     IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL
HETNAM   2 IHE ]-9H-PURINE-2-CARBONITRILE
FORMUL      IHE    C19 H28 N8

RESIDUE   IHG     19
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   NE   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      NE     3 C2   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH  HH11
CONECT      NH2    2 CZ  HH21
CONECT      OH     2 NH1  HH1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HE1    1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT      HH1    1 OH
END   
HET    IHG             19
HETNAM     IHG N-ISOPROPYL-N'-HYDROXYGUANIDINE
FORMUL      IHG    C4 H11 N3 O1

RESIDUE   IHH     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C3   C5   N7
CONECT      C8     3 N9   N7   N11
CONECT      C10    3 C5   N21  N9
CONECT      C12    3 C13  N11  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C28    4 C29  C27  H28 H28A
CONECT      C29    4 C28  C27  H29 H29A
CONECT      C27    4 C28  C29  C24  H27
CONECT      C24    3 C27  C23  N25
CONECT      C23    3 C24  C22  H23
CONECT      N25    3 C24  N26 H181
CONECT      N26    2 N25  C22
CONECT      C22    3 C23  N26  N21
CONECT      N21    3 C10  C22  H19
CONECT      N9     2 C8   C10
CONECT      N7     2 C6   C8
CONECT      N11    3 C8   C12 HN11
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      C18    4 C15  C19  H18 H18A
CONECT      C19    2 C18  N20
CONECT      N20    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT     HN11    1 N11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H181    1 N25
CONECT      H19    1 N21
END   
HET    IHH             48
HETNAM     IHH [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin
HETNAM   2 IHH -2-yl}amino)phenyl]acetonitrile
FORMUL      IHH    C22 H19 N7

RESIDUE   IHI     56
CONECT      C01    3 N02  N05  H01
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  C04  C07
CONECT      C04    3 C03  N05  N08
CONECT      N05    3 C01  C04  C12
CONECT      C07    3 C03  N09  N11
CONECT      N08    2 C04  C10
CONECT      N09    2 C07  C10
CONECT      C10    3 N08  N09  C26
CONECT      N11    3 C07  C32  H11
CONECT      C12    4 N05  C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      N27    1 C26
CONECT      C32    3 N11  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  O38
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C26    2 C10  N27
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  N51 H411 H412
CONECT      N51    3 C41  C52  C55
CONECT      C52    3 N51  N53  H52
CONECT      N53    2 C52  C54
CONECT      C54    3 N53  C55  H54
CONECT      C55    3 N51  C54  H55
CONECT      H01    1 C01
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H55    1 C55
END   
HET    IHI             56
HETSYN     IHI NVP-ABI491
HETNAM     IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMIN
HETNAM   2 IHI O]-9H-PURINE-2-CARBONITRILE
FORMUL      IHI    C23 H24 N8 O1

RESIDUE   IHJ     66
CONECT      N01    3 C02  C07  C16
CONECT      C02    3 N01  N03  H02
CONECT      N03    2 C02  C08
CONECT      C05    3 N06  N10  C12
CONECT      N06    2 C05  C07
CONECT      C07    3 N01  N06  C08
CONECT      C08    3 N03  C07  C09
CONECT      C09    3 C08  N10  N11
CONECT      N10    2 C05  C09
CONECT      N11    3 C09  C30  H11
CONECT      N13    1 C12
CONECT      C16    4 N01  C17  C20  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C16  C19 H201 H202
CONECT      C30    3 N11  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  O40
CONECT      O40    2 C35  C41
CONECT      C41    4 O40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N51 H431 H432
CONECT      N51    3 C43  C52  C56
CONECT      C52    4 N51  C53 H521 H522
CONECT      C53    4 C52  N54 H531 H532
CONECT      N54    3 C53  C55  C61
CONECT      C55    4 N54  C56 H551 H552
CONECT      C56    4 N51  C55 H561 H562
CONECT      C61    4 N54 H611 H612 H613
CONECT      C12    2 C05  N13
CONECT      H02    1 C02
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
END   
HET    IHJ             66
HETSYN     IHJ NVP-ABJ688
HETNAM     IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY
HETNAM   2 IHJ ]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
FORMUL      IHJ    C25 H32 N8 O1

RESIDUE   IHM     67
CONECT      C01    3 C02  C06  O07
CONECT      C02    3 C01  C03  H1
CONECT      C03    3 C02  C04  H2
CONECT      C04    3 C03  C05  C16
CONECT      C05    3 C04  C06  H3
CONECT      C06    3 C01  C05  O11
CONECT      O07    2 C01  C08
CONECT      C08    4 O07  F09  F10  H4
CONECT      F09    1 C08
CONECT      F10    1 C08
CONECT      O11    2 C06  C12
CONECT      C12    4 O11  C13  H5   H6
CONECT      C13    4 C12  C14  C15  H7
CONECT      C14    4 C13  C15  H8   H9
CONECT      C15    4 C13  C14  H10  H11
CONECT      C16    4 C04  N22  C32  H12
CONECT      O17    1 N37
CONECT      C18    3 C19  N22  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  N21  C23
CONECT      N21    2 C20  N22
CONECT      N22    3 C16  C18  N21
CONECT      C23    3 C20  C24  C28
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  N29
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C23  C27  H19
CONECT      N29    3 C25  C30  H20
CONECT      C30    3 N29  O31  C33
CONECT      O31    1 C30
CONECT      C32    4 C16  C34  H21  H22
CONECT      C33    4 C30  H23  H24  H25
CONECT      C34    3 C32  C35  C39
CONECT      C35    3 C34  C36  H26
CONECT      C36    3 C35  N37  H27
CONECT      N37    3 O17  C36  C38
CONECT      C38    3 N37  C39  H28
CONECT      C39    3 C34  C38  H29
CONECT      H1     1 C02
CONECT      H2     1 C03
CONECT      H3     1 C05
CONECT      H4     1 C08
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C24
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C28
CONECT      H20    1 N29
CONECT      H21    1 C32
CONECT      H22    1 C32
CONECT      H23    1 C33
CONECT      H24    1 C33
CONECT      H25    1 C33
CONECT      H26    1 C35
CONECT      H27    1 C36
CONECT      H28    1 C38
CONECT      H29    1 C39
END   
HET    IHM             67
HETNAM     IHM N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluorometh
HETNAM   2 IHM oxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-
HETNAM   3 IHM yl}phenyl)acetamide
FORMUL      IHM    C29 H28 F2 N4 O4

RESIDUE   IHP     54
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     4 C1   C3   O12  H2
CONECT      C3     4 C2   C4   O13  H3
CONECT      C4     4 C3   C5   O14  H4
CONECT      C5     4 C4   C6   O15  H5
CONECT      C6     4 C1   C5   O16  H6
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O21  O31  O41
CONECT      O21    1 P1
CONECT      O31    2 P1   H31
CONECT      O41    2 P1   H41
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
CONECT      O42    2 P2   H42
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O23  O33  O43
CONECT      O23    1 P3
CONECT      O33    2 P3   H33
CONECT      O43    2 P3   H43
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O24  O34  O44
CONECT      O24    1 P4
CONECT      O34    2 P4   H34
CONECT      O44    2 P4   H44
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O25  O35  O45
CONECT      O25    1 P5
CONECT      O35    2 P5   H35
CONECT      O45    2 P5   H45
CONECT      O16    2 C6   P6
CONECT      P6     4 O16  O26  O36  O46
CONECT      O26    1 P6
CONECT      O36    2 P6   H36
CONECT      O46    2 P6   H46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT      H31    1 O31
xxCONECT      H41    1 O41
xxCONECT      H32    1 O32
xxCONECT      H42    1 O42
xxCONECT      H33    1 O33
xxCONECT      H43    1 O43
xxCONECT      H34    1 O34
xxCONECT      H44    1 O44
xxCONECT      H35    1 O35
xxCONECT      H45    1 O45
xxCONECT      H36    1 O36
xxCONECT      H46    1 O46
END   
HET    IHP             54
HETSYN     IHP MYO-INOSITOL HEXAKISPHOSPHATE
HETNAM     IHP INOSITOL HEXAKISPHOSPHATE
FORMUL      IHP    C6 H18 O24 P6

RESIDUE   IHS     48
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   S1
CONECT      S1     4 O1   O2   O3   O4
CONECT      C2     4 C1   C3   O12  H2
CONECT      O2     2 S1   HO2
CONECT      S2     4 O12  O22  O32  O42
CONECT      C3     4 C2   C4   O13  H3
CONECT      O3     1 S1
CONECT      S3     4 O13  O23  O33  O43
CONECT      C4     4 C3   C5   O14  H4
CONECT      O4     1 S1
CONECT      S4     4 O14  O24  O34  O44
CONECT      C5     4 C4   C6   O15  H5
CONECT      S5     4 O15  O25  O35  O45
CONECT      C6     4 C1   C5   O16  H6
CONECT      S6     4 O16  O26  O36  O46
CONECT      O12    2 C2   S2
CONECT      O13    2 C3   S3
CONECT      O14    2 C4   S4
CONECT      O15    2 C5   S5
CONECT      O16    2 C6   S6
CONECT      O22    1 S2
CONECT      O23    1 S3
CONECT      O24    1 S4
CONECT      O25    1 S5
CONECT      O26    1 S6
CONECT      O32    2 S2  HO32
CONECT      O33    2 S3  HO33
CONECT      O34    1 S4
CONECT      O35    2 S5  HO35
CONECT      O36    1 S6
CONECT      O42    1 S2
CONECT      O43    1 S3
CONECT      O44    2 S4  HO44
CONECT      O45    1 S5
CONECT      O46    2 S6  HO46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO32    1 O32
CONECT     HO33    1 O33
CONECT     HO35    1 O35
CONECT     HO44    1 O44
CONECT     HO46    1 O46
END   
HET    IHS             48
HETNAM     IHS D-MYO-INOSITOL-HEXASULPHATE
FORMUL      IHS    C6 H12 O24 S6

RESIDUE   IHU     35
CONECT      C51    4 O54 H511 H512 H513
CONECT      O54    2 C51  C19
CONECT      C19    3 O54  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O55  C23
CONECT      O55    2 C22  H55
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  N17
CONECT      N17    3 C18  C15  H17
CONECT      C15    3 N17  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C12  H14
CONECT      C12    3 N14  O13  C3
CONECT      O13    1 C12
CONECT      C3     3 C12  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   F10  C1
CONECT      F10    1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1  CL11
CONECT     CL11    1 C2
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H55    1 O55
CONECT      H23    1 C23
CONECT      H17    1 N17
CONECT      H14    1 N14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    IHU             35
HETSYN     IHU 1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PH
HETSYN   2 IHU ENYL)-UREA
HETNAM     IHU N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHE
HETNAM   2 IHU NYL)UREA
FORMUL      IHU    C15 H12 Cl1 F1 N2 O4

RESIDUE   IHX     47
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C3   C6   O13
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C4   C8   C11
CONECT      C8     3 C7   C9   N20
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C14  C10
CONECT      C18    3 C19  N22  N20
CONECT      C19    3 C18  N21  H19
CONECT      N22    3 C18  C27  C26
CONECT      C24    4 N23  C26  H24 H24A
CONECT      C27    4 N22  C25  H27 H27A
CONECT      F17    1 C14
CONECT      C14    4 C12  F17  F15  F16
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      O13    2 C5  HO13
CONECT      C10    3 C12  C9   H10
CONECT      C9     3 C8   C10  N21
CONECT      N21    2 C19  C9
CONECT      N20    2 C8   C18
CONECT      C25    4 C27  N23  H25 H25A
CONECT      N23    3 C24  C25  C28
CONECT      C28    4 N23  H28 H28A H28B
CONECT      C26    4 N22  C24  H26 H26A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO13    1 O13
CONECT      H10    1 C10
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    IHX             47
HETNAM     IHX 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinox
HETNAM   2 IHX alin-5-yl]phenol
FORMUL      IHX    C20 H19 F3 N4 O1

RESIDUE   IHZ     47
CONECT      FAE    1 CBD
CONECT      CBD    4 FAE  FAF  FAG  CBB
CONECT      FAF    1 CBD
CONECT      FAG    1 CBD
CONECT      CBB    3 CBD  CAP  CAK
CONECT      CAP    3 CBB  CAX  HAP
CONECT      CAK    3 CBB  CAH  HAK
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAH  CAX  HAI
CONECT      CAX    3 CAP  CAI  NAS
CONECT      NAS    3 CAX  CAV HNAS
CONECT      CAV    3 NAS  OAD  CAZ
CONECT      OAD    1 CAV
CONECT      CAZ    3 CAV  CAQ  CAL
CONECT      CAQ    3 CAZ  CBC  HAQ
CONECT      CAL    3 CAZ  CAJ  HAL
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAW    3 CAJ  CAA  CBC
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CBC    3 CAQ  CAW  NAT
CONECT      NAT    3 CBC  CAY HNAT
CONECT      CAY    3 NAT  CAO  CAM
CONECT      CAO    3 CAY  CBA  HAO
CONECT      CAM    3 CAY  NAR  HAM
CONECT      NAR    2 CAM  CAN
CONECT      CAN    3 NAR  CBA  HAN
CONECT      CBA    3 CAO  CAN  CAU
CONECT      CAU    3 CBA  OAC  NAB
CONECT      OAC    1 CAU
CONECT      NAB    3 CAU HNAB HNAA
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAS    1 NAS
CONECT      HAQ    1 CAQ
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAT    1 NAT
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    IHZ             47
HETNAM     IHZ 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}ph
HETNAM   2 IHZ enyl)amino]pyridine-3-carboxamide
FORMUL      IHZ    C21 H17 F3 N4 O2

RESIDUE   II2     41
CONECT      O1     1 C7
CONECT      C7     3 O1   C6   N2
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4  H11N H12N
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C20
CONECT      N2     3 C7   C20  C8
CONECT      C20    3 C1   N2   O2
CONECT      O2     1 C20
CONECT      C8     3 N2   C9   C19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C18  S
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C8   C18  H19
CONECT      S      2 C11  C12
CONECT      C12    3 S    C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N3   C16
CONECT      N3     3 C15 H31N H32N
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H5     1 C5
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H16    1 C16
END   
HET    II2             41
HETNAM     II2 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOIND
HETNAM   2 II2 OLE-1,3(2H)-DIONE
FORMUL      II2    C20 H15 N3 O2 S1

RESIDUE   II4     30
CONECT      C2     3 C3   N2   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   C30  H6
CONECT      C9     4 C10 H91C H92C H93C
CONECT      N7     3 C5   C8   C80
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      N2     3 C2  H21N H22N
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C80  H11
CONECT      C30    3 C2   C6   H30
CONECT      C13    3 C80  C14  H13
CONECT      C80    3 N7   C11  C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H3     1 C3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H30    1 C30
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    II4             30
HETNAM     II4 1-(3-METHYLPHENYL)-1H-BENZIMIDAZOL-5-AMINE
FORMUL      II4    C14 H13 N3

RESIDUE   IIA     60
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N41  C44
CONECT      N41    2 C38  O42
CONECT      O42    2 N41  C43
CONECT      C43    3 O42  C44  C45
CONECT      C44    3 C38  C43  H44
CONECT      C45    3 C43  S46  C49
CONECT      S46    2 C45  C47
CONECT      C47    3 S46  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    IIA             60
HETNAM     IIA 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-IS
HETNAM   2 IIA OPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIA    C25 H27 Cl1 N4 O2 S1

RESIDUE   IIB     64
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   C7
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N41  C44
CONECT      N41    2 C38  O42
CONECT      O42    2 N41  C43
CONECT      C43    3 O42  C44  C45
CONECT      C44    3 C38  C43  H44
CONECT      C45    3 C43  S46  C49
CONECT      S46    2 C45  C47
CONECT      C47    3 S46  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      C7     2 C9   N1
CONECT      N1     1 C7
CONECT      C11    4 C2  H111 H112 H113
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    IIB             64
HETSYN     IIB 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CY
HETSYN   2 IIB ANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-P
HETSYN   3 IIB IPERIDIN-4-YL)-AMIDE
HETNAM     IIB 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-3-CYANO
HETNAM   2 IIB -N-(1-ISOPROPYLPIPERIDIN-4-YL)-7-METHYL-1H-INDOLE-2-CAR
HETNAM   3 IIB BOXAMIDE
FORMUL      IIB    C27 H28 Cl1 N5 O2 S1

RESIDUE   IIC     35
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1  H11  H12
CONECT      CB1    4 CA1  OG1 HB11 HB12
CONECT      OG1    2 CB1  HG1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21  HB2
CONECT      CG2    3 CB2  ND1  CD2
CONECT      ND1    3 CG2  CE1  HD1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 CG2  NE2  HD2
CONECT      OXT    2 C3   HXT
CONECT      H1     1 C1
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     HB21    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
END   
HET    IIC             35
HETNAM     IIC 4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
FORMUL      IIC    C11 H15 N5 O4

RESIDUE   IID     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C17
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C4   C8   H9
CONECT      C11    3 C8   N12  O45
CONECT      N12    3 C11  C13  H12
CONECT      C13    4 N12  C14  C10  H13
CONECT      C14    4 C13  C26 H141 H142
CONECT      C17    4 N7   C18 H171 H172
CONECT      C18    3 C17  C21  C25
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O1
CONECT      C25    3 C18  C24  H25
CONECT      C26    4 C14  N1  H261 H262
CONECT      O1     2 C24  C7
CONECT      O45    1 C11
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C10    4 C13  C12 H101 H102
CONECT      C12    4 C10  N1  H121 H122
CONECT      N1     3 C26  C12  C16
CONECT      C16    4 N1   C19  C20  H16
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C16 H201 H202 H203
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    IID             61
HETSYN     IID 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISO
HETSYN   2 IID PROPYL-PIPERIDIN- 4-YL)-AMIDE
HETNAM     IID N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-IN
HETNAM   2 IID DOLE-2-CARBOXAMIDE
FORMUL      IID    C25 H31 N3 O2

RESIDUE   IIE     61
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C37
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   N11  O56
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C27
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C27    4 N15  C28  C32  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C32    4 C27 H321 H322 H323
CONECT      C37    4 N7   C38 H371 H372
CONECT      C38    3 C37  N12  O14
CONECT      C43    3 C40  C45  H43
CONECT      C40    3 C43  C47  H40
CONECT      C45    3 C43  C49  N12
CONECT      C47    3 C40  C48 CL50
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C45  C48  H49
CONECT      N12    3 C38  C45  HA
CONECT      O14    1 C38
CONECT     CL50    1 C47
CONECT      O56    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H43    1 C43
CONECT      H40    1 C40
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      HA     1 N12
END   
HET    IIE             61
HETNAM     IIE 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYL
HETNAM   2 IIE PIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      IIE    C25 H29 Cl1 N4 O2

RESIDUE   IIG     57
CONECT      N1     3 C13  C12  C11
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C8     4 C10  C2   C9   O1
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C13    4 N1   C15  C14  H13
CONECT      C15    4 C13  C14  H15 H15A
CONECT      C17    4 C1   C16  H17 H17A
CONECT      C20    4 C21  C22  C1   H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C20  C21  H22 H22A
CONECT      C1     4 C17  C20  C18  O3
CONECT      C18    4 C1   C19  H18 H18A
CONECT      C19    4 C18  C12  H19 H19A
CONECT      O3     2 C1   HO3
CONECT      C16    4 C17  C12  H16 H16A
CONECT      C12    4 N1   C19  C16  H12
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C11    3 N1   C5   O2
CONECT      O2     1 C11
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C8   C3
CONECT      C9     4 C8   F2   F3   F1
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      F1     1 C9
CONECT      O1     2 C8   HO1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HO3    1 O3
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H3     1 C3
CONECT      HO1    1 O1
END   
HET    IIG             57
HETNAM     IIG N-cyclopropyl-N-(cis-4-cyclopropyl-4-hydroxycyclohexyl)
HETNAM   2 IIG -4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzam
HETNAM   3 IIG ide
FORMUL      IIG    C22 H28 F3 N1 O3

RESIDUE   IIL     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    IIL             22
HETSYN     IIL ALLO-ISOLEUCINE
HETNAM     IIL ISO-ISOLEUCINE
FORMUL      IIL    C6 H13 N1 O2

RESIDUE   IIN     32
CONECT      C1     3 O1   N2   C7A
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   CM2
CONECT      C3     4 N2   C3A  N3   C1'
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 C1   C3A  C7
CONECT      CM2    4 N2  HM21 HM22 HM23
CONECT      N3     3 C3  HN31 HN32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    IIN             32
HETNAM     IIN 2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE
FORMUL      IIN    C15 H14 N2 O1

RESIDUE   IIP     88
CONECT      C      3 C2   N2   N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31  H32  H33
CONECT      C4     3 C5   N    N2
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N2     2 C    C4
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     4 C20  C21  C22  HN7
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    IIP             88
HETNAM     IIP IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IIP    C30 H41 N12 O5 1+

RESIDUE   IJ1     30
CONECT      CAA    4 CAM  H1   H2   H3
CONECT      CAM    3 CAA  CAH  CAF
CONECT      CAH    3 CAM  CAN  H4
CONECT      CAF    3 CAM  CAE  H5
CONECT      CAE    3 CAF  CAG  H6
CONECT      CAG    3 CAE  CAN  H7
CONECT      CAN    3 CAH  CAG  CAK
CONECT      CAK    4 CAN  NAL  H8   H9
CONECT      NAL    3 CAK  CAI  H10
CONECT      CAI    4 NAL  CAJ  H12  H13
CONECT      CAJ    4 CAI  SAO  H14  H15
CONECT      SAO    4 CAJ  OAD  OAC  OAB
CONECT      OAD    1 SAO
CONECT      OAC    2 SAO  H11
CONECT      OAB    1 SAO
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAF
CONECT      H6     1 CAE
CONECT      H7     1 CAG
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 NAL
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H11    1 OAC
END   
HET    IJ1             30
HETNAM     IJ1 2-[(3-methylbenzyl)amino]ethanesulfonic acid
FORMUL      IJ1    C10 H15 N1 O3 S1

RESIDUE   IJ2     24
CONECT      CAF    3 CAD  CAL  H1
CONECT      CAD    3 CAF  CAE  H2
CONECT      CAE    3 CAD  OAK  H3
CONECT      OAK    2 CAE  CAL
CONECT      CAL    3 CAF  OAK  CAI
CONECT      CAI    4 CAL  NAJ  H4   H5
CONECT      NAJ    3 CAI  CAG  H6
CONECT      CAG    4 NAJ  CAH  H7   H9
CONECT      CAH    4 CAG  SAM  H8   H10
CONECT      SAM    4 CAH  OAC  OAB  OAA
CONECT      OAC    1 SAM
CONECT      OAB    1 SAM
CONECT      OAA    2 SAM  H11
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAI
CONECT      H6     1 NAJ
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 OAA
END   
HET    IJ2             24
HETNAM     IJ2 2-[(furan-2-ylmethyl)amino]ethanesulfonic acid
FORMUL      IJ2    C7 H11 N1 O4 S1

RESIDUE   IJ4     30
CONECT      OAD    2 SAP  H12
CONECT      SAP    4 OAD  OAB  OAC  CAJ
CONECT      OAB    1 SAP
CONECT      OAC    1 SAP
CONECT      CAJ    4 SAP  CAI  H1   H13
CONECT      CAI    4 CAJ  NAL  H2   H14
CONECT      NAL    3 CAI  CAK  H3
CONECT      CAK    4 NAL  CAO  H4   H5
CONECT      CAO    3 CAK  CAH  CAG
CONECT      CAH    3 CAO  CAM  H6
CONECT      CAM    3 CAH  CAA  CAN
CONECT      CAA    4 CAM  H7   H8   H9
CONECT      CAN    3 CAM  FAE  CAF
CONECT      FAE    1 CAN
CONECT      CAF    3 CAN  CAG  H10
CONECT      CAG    3 CAO  CAF  H11
CONECT      H1     1 CAJ
CONECT      H2     1 CAI
CONECT      H3     1 NAL
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAH
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 OAD
CONECT      H13    1 CAJ
CONECT      H14    1 CAI
END   
HET    IJ4             30
HETNAM     IJ4 2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
FORMUL      IJ4    C10 H14 F1 N1 O3 S1

RESIDUE   IJ6     33
CONECT      CAH    4 CAE  CAM  H1   H2
CONECT      CAE    4 CAH  CAD  H3   H4
CONECT      CAD    4 CAE  CAF  H5   H6
CONECT      CAF    4 CAD  CAI  H7   H8
CONECT      CAI    4 CAF  CAM  H9   H10
CONECT      CAM    4 CAH  CAI  CAK  H11
CONECT      CAK    4 CAM  NAL  H12  H13
CONECT      NAL    3 CAK  CAG  H14
CONECT      CAG    4 NAL  CAJ  H16  H17
CONECT      CAJ    4 CAG  SAN  H18  H19
CONECT      SAN    4 CAJ  OAC  OAB  OAA
CONECT      OAC    2 SAN  H15
CONECT      OAB    1 SAN
CONECT      OAA    1 SAN
CONECT      H1     1 CAH
CONECT      H2     1 CAH
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAM
CONECT      H12    1 CAK
CONECT      H13    1 CAK
CONECT      H14    1 NAL
CONECT      H16    1 CAG
CONECT      H17    1 CAG
CONECT      H18    1 CAJ
CONECT      H19    1 CAJ
CONECT      H15    1 OAC
END   
HET    IJ6             33
HETNAM     IJ6 2-[(cyclohexylmethyl)amino]ethanesulfonic acid
FORMUL      IJ6    C9 H19 N1 O3 S1

RESIDUE   IJZ     17
CONECT      O10    1 C9
CONECT      C9     3 O10  O11  C5
CONECT      O11    2 C9   H5
CONECT      C5     3 C9   C4   N6
CONECT      C4     3 C5   N12  C3
CONECT      N12    3 C4  H112 H212
CONECT      C3     3 C4   O8   N2
CONECT      O8     1 C3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     3 N2   N6   O7
CONECT      N6     3 C5   C1   HN6
CONECT      O7     1 C1
CONECT     H112    1 N12
CONECT     H212    1 N12
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      H5     1 O11
END   
HET    IJZ             17
HETSYN     IJZ 5-aminoorotic acid
HETNAM     IJZ 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox
HETNAM   2 IJZ ylic acid
FORMUL      IJZ    C5 H5 N3 O4

RESIDUE   IK1     29
CONECT      NAA    3 CAM HAA1 HAA2
CONECT      NAB    3 CAN HAB1 HAB2
CONECT      OAC    1 CAM
CONECT      OAD    1 CAN
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAF    3 CAH  CAO  HAF
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      NAK    3 CAM  CAS  HAK
CONECT      SAL    2 CAQ  CAS
CONECT      CAM    3 NAA  OAC  NAK
CONECT      CAN    3 NAB  OAD  CAR
CONECT      CAO    3 CAG  CAF  HAO
CONECT      CAP    3 CAI  CAH  CAQ
CONECT      CAQ    3 CAJ  SAL  CAP
CONECT      CAR    3 CAJ  CAN  CAS
CONECT      CAS    3 NAK  SAL  CAR
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 NAK
END   
HET    IK1             29
HETNAM     IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE
FORMUL      IK1    C12 H11 N3 O2 S1

RESIDUE   IK2     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  OX   HNA
CONECT      OX     2 N4A  C1'
CONECT      C1'    4 OX   C2' H1'1 H1'2
CONECT      C2'    3 C1'  O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  HO2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HNA    1 N4A
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HO2    1 O2'
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    IK2             36
HETNAM     IK2 4'-DEOXY-4'-ACETYLYAMINO-PYRIDOXAL-5'-PHOSPHATE
FORMUL      IK2    C10 H15 N2 O8 P1

RESIDUE   IK4     53
CONECT      N31    1 C30
CONECT      C30    2 N31  C27
CONECT      C27    3 C30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  O22 H231 H232
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  O22
CONECT      C21    3 C20  C15  H21
CONECT      C18    3 C19  C16  H18
CONECT      C16    3 C18  C15  C17
CONECT      C15    3 C21  C16  C14
CONECT      C14    3 C15  C13  H14
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  H12
CONECT      C13    3 C14  C12  S11
CONECT      S11    4 C13  O33  O32  N
CONECT      O33    1 S11
CONECT      O32    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O22    2 C23  C20
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
END   
HET    IK4             53
HETNAM     IK4 N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-g
HETNAM   2 IK4 lutamic acid
FORMUL      IK4    C23 H20 N2 O7 S1

RESIDUE   IK8     58
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      OT1    2 N    C
CONECT      O1     1 C13
CONECT      N      2 OT1  C2
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     3 N3   C5   C9
CONECT      N3     2 N2   C7
CONECT      N4     3 C13  C14  HN4
CONECT      C      3 OT1  C1   C3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 N    N1   C1
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N2   C8   C13
CONECT      C10    4 F    F1   F2   C7
CONECT      C13    3 O1   N4   C9
CONECT      C14    3 N4   C15  C19
CONECT      C15    3 C14  C16  F3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C17  C21  C25
CONECT      C21    3 N5   C22  H21
CONECT      C22    3 C21  N6   H22
CONECT      N6     2 C22  C25
CONECT      C25    3 N5   N6   C11
CONECT      F3     1 C15
CONECT      C11    4 C25  N7  H111 H112
CONECT      N7     3 C11  C20  C23
CONECT      C20    4 N7  H201 H202 H203
CONECT      C23    4 N7  H231 H232 H233
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    IK8             58
HETSYN     IK8 1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-F
HETSYN   2 IK8 LUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-
HETSYN   3 IK8 1H-PYRAZOLE-5-CARBOXYAMIDE; razaxaban; DPC906; BMS-5613
HETSYN   4 IK8 89 
HETNAM     IK8 1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMI
HETNAM   2 IK8 NO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUO
HETNAM   3 IK8 ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
FORMUL      IK8    C24 H20 F4 N8 O2

RESIDUE   IKM     34
CONECT      C1     4 C3   N1   H1   H2
CONECT      C2     3 C3   C5   H3
CONECT      C3     3 C1   C2   H4
CONECT      C4     4 C5   C8   N1   H5
CONECT      C5     4 C2   C4   O1   H6
CONECT      O1     2 C5   C7
CONECT      N2     3 C6   C9   H7
CONECT      C6     4 N2   C7   C11  H8
CONECT      C7     4 O1   C6   C8   C10
CONECT      C8     4 C4   C7   C9   H9
CONECT      C9     3 N2   C8   O2
CONECT      O2     1 C9
CONECT      C10    4 C7   C12  H10  H11
CONECT      C11    3 C6   O3   O6
CONECT      O3     2 C11  H12
CONECT      C12    3 C10  O4   O5
CONECT      O4     2 C12  H13
CONECT      O5     1 C12
CONECT      O6     1 C11
CONECT      N1     3 C1   C4   H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 N2
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 O3
CONECT      H13    1 O4
CONECT      H14    1 N1
END   
HET    IKM             34
HETSYN     IKM IKM-159
HETNAM     IKM (4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6
HETNAM   2 IKM ,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]py
HETNAM   3 IKM ridine-6-carboxylic acid
FORMUL      IKM    C12 H14 N2 O6

RESIDUE   IKR     45
CONECT      C1     3 C2   C6   I1
CONECT      C2     3 C1   C3   C40
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O15
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C5   H11 H11A H11B
CONECT      O15    2 C4   C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C20  C24
CONECT      C20    3 C17  C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C23  H24
CONECT      C29    3 C20  C30  N37
CONECT      C30    3 C29  O31  O36
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  H32 H32A H32B
CONECT      O36    1 C30
CONECT      N37    2 C29  O38
CONECT      O38    2 N37  C39
CONECT      C39    4 O38  H39 H39A H39B
CONECT      C40    4 C2   H40 H40A H40B
CONECT      I1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    IKR             45
HETNAM     IKR methyl (2E)-{2-[(4-iodo-2,5-dimethylphenoxy)methyl]phen
HETNAM   2 IKR yl}(methoxyimino)ethanoate
FORMUL      IKR    C19 H20 I1 N1 O4

RESIDUE   IKT     37
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C1'  H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      C1'    4 C3   C2'  N1'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      N1'    3 C1' HN11 HN12
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
END   
HET    IKT             37
HETNAM     IKT 3-(1-AMINOETHYL)NONANEDIOIC ACID
FORMUL      IKT    C11 H21 N1 O4

RESIDUE   IKX     32
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H2
CONECT      C2     3 C1   N1   C3
CONECT      N1     2 C2   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O4   O3
CONECT      O4     1 C7
CONECT      O3     2 C7   HA
CONECT      N2     3 C4   C8   N3
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  N4
CONECT      C10    4 C9   C11 H101 H102
CONECT      N4     3 C9   N3   H4
CONECT      C11    4 C10  O5  H111 H112
CONECT      N3     3 N2   N4   HB
CONECT      O5     2 C11  HC
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HA     1 O3
CONECT      H8     1 C8
CONECT      HB     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC     1 O5
END   
HET    IKX             32
HETNAM     IKX 4-(4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl)pyridine-2,
HETNAM   2 IKX 6-dicarboxylic acid
FORMUL      IKX    C11 H12 N4 O5

RESIDUE   IKY     26
CONECT      FAC    1 CAS
CONECT      CAS    4 FAC  FAD  FAE  CAR
CONECT      FAD    1 CAS
CONECT      FAE    1 CAS
CONECT      CAR    3 CAS  CAI  CAP
CONECT      CAI    3 CAR  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAR  CAH  CAQ
CONECT      CAQ    3 CAP  NAK  OAM
CONECT      NAK    2 CAQ  CAO
CONECT      OAM    2 CAQ  CAJ
CONECT      CAJ    3 OAM  CAO  HAJ
CONECT      CAO    3 NAK  CAJ  CAN
CONECT      CAN    3 CAO  OAA  NAL
CONECT      OAA    1 CAN
CONECT      NAL    3 CAN  OAB  HAL
CONECT      OAB    2 NAL  HAB
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 NAL
CONECT      HAB    1 OAB
END   
HET    IKY             26
HETNAM     IKY N-HYDROXY-2-[2-(TRIFLUOROMETHYL)PHENYL]-1,3-OXAZOLE-4-C
HETNAM   2 IKY ARBOXAMIDE
FORMUL      IKY    C11 H7 F3 N2 O3

RESIDUE   IL0     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    OXT  H14
CONECT      O      2 C    H15
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
CONECT      H14    1 C
CONECT      H15    1 O
END   
HET    IL0             24
HETNAM     IL0 (2S,3S)-2-amino-3-methylpentane-1,1-diol
FORMUL      IL0    C6 H15 N1 O2

RESIDUE   IL2     58
CONECT      C1     4 C2   C3   C6   H1
CONECT      O1     2 C5   HO1
CONECT      C2     4 C1   C4   C7   H2
CONECT      O2     2 C13  HO2
CONECT      C3     4 C1   C5   C9   H3
CONECT      O3     2 C19  HO3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     1 C19
CONECT      C5     4 O1   C3   C4   H5
CONECT      C6     4 C1   C8   H6   H6A
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     3 C6   C7   C10
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C13  H11
CONECT      C12    4 C10  C14  H12 H12A
CONECT      C13    4 O2   C11  C15  H13
CONECT      C14    4 C12  C16  H14 H14A
CONECT      C15    4 C13  C17  C18  H15
CONECT      C16    4 C14  C19  H16 H16A
CONECT      C17    4 C15  C20  H17 H17A
CONECT      C18    4 C15  H18 H18A H18B
CONECT      C19    3 O3   O4   C16
CONECT      C20    2 C17  C21
CONECT      C21    2 C20  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    IL2             58
HETNAM     IL2 (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydro
HETNAM   2 IL2 xy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-y
HETNAM   3 IL2 lidene]pentanoic acid
FORMUL      IL2    C22 H32 O4

RESIDUE   ILA     57
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD  HG11 HG12
CONECT      CD     4 CG1  HD1  HD2  HD3
CONECT      C      3 CA   O    N3A
CONECT      O      1 C
CONECT      SA     4 O1A  O2A  N3A  N5'
CONECT      O1A    1 SA
CONECT      O2A    1 SA
CONECT      N3A    3 C    SA   HNA
CONECT      N5'    3 SA   C5'  HN5
CONECT      C5'    4 N5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  H3
CONECT      O3'    2 C3'  HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HNA    1 N3A
CONECT      HN5    1 N5'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4     1 C4'
CONECT      H1     1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3     1 C3'
CONECT      HO3    1 O3'
END   
HET    ILA             57
HETNAM     ILA N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      ILA    C16 H26 N8 O6 S1

RESIDUE   ILB     44
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O26
CONECT      C7     3 C1   C5   H7
CONECT      C8     3 C9   C6   H8
CONECT      C9     3 C8   C11  F10
CONECT      C11    3 C9   C13  N12
CONECT      C13    3 C11  C15  F14
CONECT      C15    3 C13  C6   H15
CONECT      C16    3 N12  C17  O18
CONECT      C19    3 C20  C17  C23
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C27    4 O26  F28  F29  F30
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C7   C4   C6
CONECT      C6     3 C8   C15  C5
CONECT      F10    1 C9
CONECT      N12    3 C11  C16 HN12
CONECT      F14    1 C13
CONECT      C17    3 C16  C19  C22
CONECT      O18    1 C16
CONECT      C23    3 C19  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      O26    2 C3   C27
CONECT      F28    1 C27
CONECT      F29    1 C27
CONECT      F30    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H4     1 C4
CONECT     HN12    1 N12
CONECT     HO24    1 O24
END   
HET    ILB             44
HETNAM     ILB 2-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM
HETNAM   2 ILB INO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID
FORMUL      ILB    C20 H14 F5 N1 O4

RESIDUE   ILC     40
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C8   O3
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C13  C20
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C14  N17  C18
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C22  N17  O23
CONECT      C22    3 C21  C24  C27
CONECT      C24    3 C22  C25  H24
CONECT      C27    3 C22  S26  C28
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   H41  H42  H43
CONECT      N17    3 C16  C21 HN17
CONECT      C18    3 C16  C20  F19
CONECT      F19    1 C18
CONECT      O23    1 C21
CONECT      C25    3 C24  S26  H25
CONECT      S26    2 C27  C25
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28 HO30
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT     HN17    1 N17
CONECT      H25    1 C25
CONECT     HO30    1 O30
END   
HET    ILC             40
HETNAM     ILC 3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}TH
HETNAM   2 ILC IOPHENE-2-CARBOXYLIC ACID
FORMUL      ILC    C19 H14 F1 N1 O4 S1

RESIDUE   ILD     79
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   H7   H7A  H7B
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     4 C1   C8   O10  H9
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  N12  O25
CONECT      N12    3 C8   C11  C13
CONECT      C13    3 N12  C14  O26
CONECT      C14    4 C13  C15  C27  H14
CONECT      C15    4 C14  C16  O29  H15
CONECT      C16    4 C15  C17  C30  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  O29  C31
CONECT      C19    4 C18  C20  O33  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  O33  C34
CONECT      C23    4 C22  C24  O36  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C11
CONECT      O26    1 C13
CONECT      C27    4 C14  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      O29    2 C15  C18
CONECT      C30    4 C16  H30 H30A H30B
CONECT      C31    4 C18  C32  H31 H31A
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O33    2 C19  C22
CONECT      C34    4 C22  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      O36    2 C23 HO36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HO36    1 O36
END   
HET    ILD             79
HETNAM     ILD (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[
HETNAM   2 ILD (1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-y
HETNAM   3 ILD l}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
FORMUL      ILD    C29 H43 N1 O6

RESIDUE   ILE     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ILE             22
HETNAM     ILE ISOLEUCINE
FORMUL      ILE    C6 H13 N1 O2

RESIDUE   ILF     40
CONECT      C1     3 C2   C12  H1
CONECT      C2     3 C1   C8   O3
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C13  C20
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C1   C11  H12
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C16  F15
CONECT      C16    3 C14  N17  C18
CONECT      C20    3 C10  C18  H20
CONECT      C21    3 C22  N17  O23
CONECT      C22    3 C21  C24  C27
CONECT      C24    3 C22  C25  H24
CONECT      C27    3 C22  S26  C28
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   F5   F6   F7
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      F15    1 C14
CONECT      N17    3 C16  C21 HN17
CONECT      C18    3 C16  C20  F19
CONECT      F19    1 C18
CONECT      O23    1 C21
CONECT      C25    3 C24  S26  H25
CONECT      S26    2 C27  C25
CONECT      C28    3 C27  O29  O30
CONECT      O29    2 C28 HO29
CONECT      O30    1 C28
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     HN17    1 N17
CONECT      H25    1 C25
CONECT     HO29    1 O29
END   
HET    ILF             40
HETNAM     ILF 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AM
HETNAM   2 ILF INO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID
FORMUL      ILF    C19 H10 F5 N1 O4 S1

RESIDUE   ILG     19
CONECT      N      4 CA   H    H2   H3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  HD
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HXT    1 OXT
END   
HET    ILG             19
HETNAM     ILG GLUTAMYL GROUP
FORMUL      ILG    C5 H10 N1 O3 1+

RESIDUE   ILH     42
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C2   C5   H61  H62
CONECT      C7     3 C3   O3   N1
CONECT      O3     1 C7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   F1   C10
CONECT      F1     1 C9
CONECT      C10    3 C9   F2   C11
CONECT      F2     1 C10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  F3   C13
CONECT      F3     1 C12
CONECT      C13    3 C8   C12  F4
CONECT      F4     1 C13
CONECT      C14    3 C11  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O4   C18
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   F5   F6   F7
CONECT      F5     1 C17
CONECT      F6     1 C17
CONECT      F7     1 C17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    ILH             42
HETNAM     ILH 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-
HETNAM   2 ILH 4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC A
HETNAM   3 ILH CID
FORMUL      ILH    C20 H10 F7 N1 O4

RESIDUE   ILI     70
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C13    4 C12  C14  N19  H13
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C22  N19  O21
CONECT      C22    4 C20  C23  N27  H22
CONECT      C24    4 C26  C23  C25  H24
CONECT      C26    4 C24 H261 H262 H263
CONECT      C28    3 N27  O29  C30
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 N3   C1   H2
CONECT      S7     4 C4   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  C16
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C13  C11  O17  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    4 C15  N10  C18  H16
CONECT      O17    2 C12 HO17
CONECT      C18    4 C16 H181 H182 H183
CONECT      N19    3 C13  C20 HN19
CONECT      O21    1 C20
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 C24 H251 H252 H253
CONECT      N27    3 C22  C28 HN27
CONECT      O29    1 C28
CONECT      C30    3 C28  C31  O34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  O34  C38
CONECT      O34    2 C30  C33
CONECT      C35    3 C32  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     HN19    1 N19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HN27    1 N27
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    ILI             70
HETNAM     ILI N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2
HETNAM   2 ILI -YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CA
HETNAM   3 ILI RBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
FORMUL      ILI    C27 H32 N4 O6 S1

RESIDUE   ILO     27
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   CH1  NH2
CONECT      CH1    4 CZ  HC11 HC12 HC13
CONECT      NH2    2 CZ   HN2
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    1 C
CONECT      OA2    2 C    HO2
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HC11    1 CH1
CONECT     HC12    1 CH1
CONECT     HC13    1 CH1
CONECT      HN2    1 NH2
CONECT      HO2    1 OA2
END   
HET    ILO             27
HETNAM     ILO N5-IMINOETHYL-L-ORNITHINE
FORMUL      ILO    C7 H15 N3 O2

RESIDUE   ILP     47
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   HG
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG11 HG12
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HG     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    ILP             47
HETNAM     ILP N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
FORMUL      ILP    C14 H23 N2 O7 P1

RESIDUE   ILT     56
CONECT      N1     3 C1   H1   H2
CONECT      N2     2 C1   H3
CONECT      C1     3 N1   N2   N3
CONECT      N3     3 C1   C2   H4
CONECT      C2     4 N3   C3   H5   H6
CONECT      C3     3 C2   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C4   H7
CONECT      C4     3 N4   C7   N11
CONECT      N5     3 C6   C7   C8
CONECT      C6     3 N5   N11  C9
CONECT      C7     3 C4   N5   H8
CONECT      C8     4 N5   H9   H10  H11
CONECT      N11    2 C4   C6
CONECT      C9     3 C6   O2   N6
CONECT      O2     1 C9
CONECT      N6     3 C9   C10  H12
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  N7   C15
CONECT      C13    3 C10  N7   H14
CONECT      N7     3 C12  C13  C14
CONECT      C14    4 N7   H15  H16  H17
CONECT      C15    3 C12  O3   N8
CONECT      O3     1 C15
CONECT      N8     3 C15  C16  H18
CONECT      C16    4 N8   C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    3 C17  N9   N10
CONECT      N9     2 C18  H23
CONECT      N10    3 C18  H24  H25
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N3
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 N4
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 N6
CONECT      H13    1 C11
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 N8
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 N9
CONECT      H24    1 N10
CONECT      H25    1 N10
END   
HET    ILT             56
HETNAM     ILT MONOIMIDAZOLE LEXITROPSIN
FORMUL      ILT    C17 H25 N11 O3

RESIDUE   ILX     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   OG1  CD1 HG11
CONECT      OG1    2 CG1  HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 CG1  OD1 HD12 HD13
CONECT      OD1    2 CD1  HD1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    ILX             24
HETNAM     ILX 4,5-DIHYDROXYISOLEUCINE
FORMUL      ILX    C6 H13 N1 O4

RESIDUE   ILY     33
CONECT      CH1    4 C1   H1   H2   H3
CONECT      C1     4 CH1  CH2  NZ   H4
CONECT      CH2    4 C1   H5   H6   H7
CONECT      NZ     3 C1   CE   H18
CONECT      CE     4 NZ   CD   H8   H19
CONECT      CD     4 CE   CG   H9   H10
CONECT      CG     4 CD   CB   H11  H12
CONECT      CB     4 CG   CA   H13  H14
CONECT      CA     4 CB   N    C    H15
CONECT      N      3 CA   H16  H17
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 CH1
CONECT      H2     1 CH1
CONECT      H3     1 CH1
CONECT      H4     1 C1
CONECT      H5     1 CH2
CONECT      H6     1 CH2
CONECT      H7     1 CH2
CONECT      H8     1 CE
CONECT      H9     1 CD
CONECT      H10    1 CD
CONECT      H11    1 CG
CONECT      H12    1 CG
CONECT      H13    1 CB
CONECT      H14    1 CB
CONECT      H15    1 CA
CONECT      H16    1 N
CONECT      H17    1 N
CONECT      HXT    1 OXT
CONECT      H18    1 NZ
CONECT      H19    1 CE
END   
HET    ILY             33
HETNAM     ILY N~6~-propan-2-yl-L-lysine
FORMUL      ILY    C9 H20 N2 O2

RESIDUE   IM1     81
CONECT      C1     4 C2   C3   C4   O5
CONECT      C2     4 C1   H1   H2   H3
CONECT      C3     4 C1   H4   H5   H6
CONECT      C4     4 C1   H7   H8   H9
CONECT      O5     2 C1   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H10
CONECT      C9     4 N8   C10  C17  H11
CONECT      C10    4 C9   C11  H12  H13
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H14
CONECT      C13    3 C12  C14  H15
CONECT      C14    3 C13  C15  H16
CONECT      C15    3 C14  C16  H17
CONECT      C16    3 C11  C15  H18
CONECT      C17    4 C9   O18  C19  H19
CONECT      O18    2 C17  H20
CONECT      C19    4 C17  C20  H21  H22
CONECT      C20    4 C19  C21  C28  H23
CONECT      C21    4 C20  C22  H24  H25
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H26
CONECT      C24    3 C23  C25  H27
CONECT      C25    3 C24  C26  H28
CONECT      C26    3 C25  C27  H29
CONECT      C27    3 C22  C26  H30
CONECT      C28    3 C20  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  H31
CONECT      C31    4 N30  C32  C35  H32
CONECT      C32    4 C31  C33  C34  H33
CONECT      C33    4 C32  H34  H35  H36
CONECT      C34    4 C32  H37  H38  H39
CONECT      C35    3 C31  N36  N39
CONECT      N36    3 C35  C37  H40
CONECT      C37    3 N36  C38  H41
CONECT      C38    3 C37  N39  H42
CONECT      N39    2 C35  C38
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 N8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C23
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 N30
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C33
CONECT      H35    1 C33
CONECT      H36    1 C33
CONECT      H37    1 C34
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 N36
CONECT      H41    1 C37
CONECT      H42    1 C38
END   
HET    IM1             81
HETNAM     IM1 (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYC
HETNAM   2 IM1 ARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-
HETNAM   3 IM1 METHYLPROPANAMIDE
FORMUL      IM1    C31 H42 N4 O4

RESIDUE   IM2     39
CONECT      C7     3 C6   O7   H71
CONECT      C2     3 C3   S21  C1
CONECT      C6     4 C7   C5   C61 H61A
CONECT      C5     4 C6   N4   C1   H51
CONECT      C3     3 C2   N4   C31
CONECT      O7     1 C7
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61  HO6
CONECT      C62    4 C61 H621 H622 H623
CONECT      N4     3 C5   C3   H41
CONECT      C31    3 C3   O31  O32
CONECT      O31    1 C31
CONECT      O32    2 C31 H321
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C25 H241
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  H26
CONECT      C1     4 C2   C5   H11  H12
CONECT      H71    1 C7
CONECT     H61A    1 C6
CONECT      H51    1 C5
CONECT      H61    1 C61
CONECT      HO6    1 O62
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      H41    1 N4
CONECT     H321    1 O32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    IM2             39
HETSYN     IM2 IMIPENEM, open form;  N-FORMIMIDOYL-THIENAMYCINE, open 
HETSYN   2 IM2 form
HETNAM     IM2 (5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-i
HETNAM   2 IM2 minomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole
HETNAM   3 IM2 -2-carboxylic acid
FORMUL      IM2    C12 H19 N3 O4 S1

RESIDUE   IM3     23
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   HN
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  O14  CZ
CONECT      O14    2 CE2  H14
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      H14    1 O14
CONECT      HD2    1 CD2
CONECT      HO     1 O
END   
HET    IM3             23
HETSYN     IM3 IMINO-DOPA
HETNAM     IM3 (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
FORMUL      IM3    C9 H9 N1 O4

RESIDUE   IM4     27
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL7  N2
CONECT      CL7    1 C1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C5   C3   C8
CONECT      C8     4 C4   N9   H8   H8A
CONECT      N9     3 C8   C13  C10
CONECT      C13    4 N9   C12  H13  H7
CONECT      C12    4 C13  N11  H12  H9
CONECT      N11    3 C12  C10  H10
CONECT      C10    3 N9   N11  N14
CONECT      N14    2 C10  N15
CONECT      N15    3 N14  O16  O17
CONECT      O16    1 N15
CONECT      O17    1 N15
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT      H7     1 C13
CONECT      H12    1 C12
CONECT      H9     1 C12
CONECT      H10    1 N11
END   
HET    IM4             27
HETSYN     IM4 imidacloprid
HETNAM     IM4 (2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolid
HETNAM   2 IM4 in-2-imine
FORMUL      IM4    C9 H10 Cl1 N5 O2

RESIDUE   IM5     37
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      N1'    3 C10  C2'  C6'
CONECT      C10    4 C9   N1'  H10 H10A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  C6'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C6'    4 N1'  C4'  H6' H6'A
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      HN7    1 N7
END   
HET    IM5             37
HETSYN     IM5 DADMe-ImmG
HETNAM     IM5 2-amino-7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolid
HETNAM   2 IM5 in-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-
HETNAM   3 IM5 4-one
FORMUL      IM5    C12 H17 N5 O3

RESIDUE   IM6     48
CONECT      N1     2 C5   C2
CONECT      N3     3 C4   C6   C2
CONECT      C4     3 N3   C5   H1
CONECT      C5     3 N1   C4   H2
CONECT      C6     3 N3   C7   C11
CONECT      C7     3 C6   N8   H3
CONECT      C10    3 C9   C11  H4
CONECT      C13    3 N15  C12  N14
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C27  C19
CONECT      C21    3 C20  C22  H5
CONECT      C22    3 C17  C21  H6
CONECT      C28    4 C27  H7   H8   H9
CONECT      O47    1 C16
CONECT      C16    3 C17  O47  N15
CONECT      C27    4 C20  C28  C36  C32
CONECT      C36    4 C27  H10  H11  H12
CONECT      C32    4 C27  H13  H14  H15
CONECT      C19    3 C20  C18  H16
CONECT      C18    3 C17  C19  H17
CONECT      N15    3 C13  C16  H18
CONECT      C12    3 C13  N8   H19
CONECT      N8     3 C7   C12  C9
CONECT      N14    2 C13  C9
CONECT      C9     3 C10  N8   N14
CONECT      C11    3 C6   C10  H20
CONECT      C2     3 N1   N3   H21
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C7
CONECT      H4     1 C10
CONECT      H5     1 C21
CONECT      H6     1 C22
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C36
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C32
CONECT      H14    1 C32
CONECT      H15    1 C32
CONECT      H16    1 C19
CONECT      H17    1 C18
CONECT      H18    1 N15
CONECT      H19    1 C12
CONECT      H20    1 C11
CONECT      H21    1 C2
END   
HET    IM6             48
HETNAM     IM6 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyrid
HETNAM   2 IM6 in-2-yl]benzamide
FORMUL      IM6    C21 H21 N5 O1

RESIDUE   IM8     55
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     4 O    H61  H62  H63
CONECT      C7     3 C8   C1   C17
CONECT      C8     3 C7   C16  N
CONECT      C9     3 C10  N    O1
CONECT      C      3 C5   C1   N
CONECT      C1     3 C2   C7   C
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8  H161 H162 H163
CONECT      C17    4 C7   C18 H171 H172
CONECT      C18    3 C17  O2   N2
CONECT      N      3 C8   C9   C
CONECT      O      2 C3   C6
CONECT      O1     1 C9
CONECT      O2     1 C18
CONECT      O3     2 C20  HO3
CONECT      CL     1 C13
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 N2   C20  C21  H19
CONECT      C20    4 O3   C19 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    IM8             55
HETNAM     IM8 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL
HETNAM   2 IM8 ]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
FORMUL      IM8    C23 H25 Cl1 N2 O4

RESIDUE   IM9     61
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      N4     3 C2   C5   C9
CONECT      C5     3 N4   C6   N7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 N4   C8   C10
CONECT      C10    3 C9   C11  N32
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N32
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    3 C19  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      C28    3 N25  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      N32    2 C10  C14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
END   
HET    IM9             61
HETNAM     IM9 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-y
HETNAM   2 IM9 l]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoetha
HETNAM   3 IM9 nol
FORMUL      IM9    C23 H29 N7 O2

RESIDUE   IMA     77
CONECT      C11    3 C12  C16  O1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N18
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  C19  H17
CONECT      N18    3 C14  C19  C20
CONECT      C19    3 C17  N18  C21
CONECT      C20    4 N18  C28 H201 H202
CONECT      C21    3 C19  N22  O27
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C42  C43
CONECT      O27    1 C21
CONECT      C28    3 C20  C32  C33
CONECT      C31    3 C32  C35  C36
CONECT      C32    3 C28  C31  H32
CONECT      C33    3 C28  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C31  C34  H35
CONECT      C36    3 C31  N37  N38
CONECT      N37    3 C36 H371 H372
CONECT      N38    2 C36  H38
CONECT      C39    3 C40  C43  H39
CONECT      C40    3 C39  C41  N44
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C24  C41  H42
CONECT      C43    3 C24  C39  H43
CONECT      N44    4 C40  C45  C49  C53
CONECT      C45    4 N44 H451 H452 H453
CONECT      C49    4 N44 H491 H492 H493
CONECT      C53    4 N44 H531 H532 H533
CONECT      O1     2 C11  C1
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT      H38    1 N38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
END   
HET    IMA             77
HETNAM     IMA [4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-
HETNAM   2 IMA 2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
FORMUL      IMA    C34 H36 N5 O2 1+

RESIDUE   IMB     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N17
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      N17    3 C2   C18  H17
CONECT      C18    4 N17  P20  P21  H18
CONECT      P20    4 C18  O28  O30  O31
CONECT      P21    4 C18  O23  O25  O26
CONECT      O23    1 P21
CONECT      O25    2 P21  H25
CONECT      O26    2 P21  H26
CONECT      O28    2 P20  H28
CONECT      O30    1 P20
CONECT      O31    2 P20  H31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT      H18    1 C18
xxCONECT      H25    1 O25
xxCONECT      H26    1 O26
xxCONECT      H28    1 O28
xxCONECT      H31    1 O31
END   
HET    IMB             32
HETSYN     IMB (3-ISOQUINOLYLAMINE) METHYLENE-1,1-BISPHOSPHONATE
HETNAM     IMB [(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC A
HETNAM   2 IMB CID
FORMUL      IMB    C10 H12 N2 O6 P2

RESIDUE   IMC     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C4     3 O4   N3   C5
CONECT      O4     1 C4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2  HN21 HN22
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    IMC             37
HETNAM     IMC N1-[2-DEOXY-RIBOFURANOSYL]-[2-AMINO-5-METHYL-4-OXO-4H-P
HETNAM   2 IMC YRIMIDINE]-5'-MONOPHOSPHATE
FORMUL      IMC    C10 H16 N3 O7 P1

RESIDUE   IMD     10
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    IMD             10
HETNAM     IMD IMIDAZOLE
FORMUL      IMD    C3 H5 N2 1+

RESIDUE   IME     39
CONECT      O1     3 CU   HO1  H15
CONECT      O2     3 CU   HO2  H16
CONECT      CG1    3 CDC  NDB  HG1
CONECT      CDC    3 CG1  NEC HD21
CONECT      NDB    2 CG1  CEB
CONECT      CEB    3 NDB  NEC HE11
CONECT      NEC    3 CU   CDC  CEB
CONECT      CG2    3 CDM  NDL  HG2
CONECT      CDM    3 CG2  NEM HD22
CONECT      NDL    2 CG2  CEL
CONECT      CEL    3 NDL  NEM HE12
CONECT      NEM    3 CU   CDM  CEL
CONECT      CG3    3 CDW  NDV  HG3
CONECT      CDW    3 CG3  NEW HD23
CONECT      NDV    2 CG3  CEV
CONECT      CEV    3 NDV  NEW HE13
CONECT      NEW    3 CU   CDW  CEV
CONECT      CG4    3 CD6  ND5  HG4
CONECT      CD6    3 CG4  NE6 HD24
CONECT      ND5    2 CG4  CE5
CONECT      CE5    3 ND5  NE6 HE14
CONECT      NE6    3 CU   CD6  CE5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HG1    1 CG1
CONECT     HD21    1 CDC
CONECT     HE11    1 CEB
CONECT      HG2    1 CG2
CONECT     HD22    1 CDM
CONECT     HE12    1 CEL
CONECT      HG3    1 CG3
CONECT     HD23    1 CDW
CONECT     HE13    1 CEV
CONECT      HG4    1 CG4
CONECT     HD24    1 CD6
CONECT     HE14    1 CE5
CONECT      H15    1 O1
CONECT      H16    1 O2
END   
HET    IME             39
HETNAM     IME TETRA(IMIDAZOLE)DIAQUACOPPER (II)
FORMUL      IME    C12 H16 Cu1 N8 O2 2+

RESIDUE   IMF     43
CONECT      O1     3 CU  HO11 HO12
CONECT      O2     3 CU  HO21 HO22
CONECT      CG1    3 CDC  NDB  HG1
CONECT      CDC    3 CG1  NEC HD21
CONECT      NDB    3 CG1  CEB HD11
CONECT      CEB    3 NDB  NEC H1E2
CONECT      NEC    3 CU   CDC  CEB
CONECT      CG2    3 CDM  NDL  HG2
CONECT      CDM    3 CG2  NEM HD22
CONECT      NDL    3 CG2  CEL HD12
CONECT      CEL    3 NDL  NEM H2E1
CONECT      NEM    3 CU   CDM  CEL
CONECT      CG3    3 CDW  NDV  HG3
CONECT      CDW    3 CG3  NEW HD23
CONECT      NDV    3 CG3  CEV HD13
CONECT      CEV    3 NDV  NEW  HC1
CONECT      NEW    3 CU   CDW  CEV
CONECT      CG4    3 CD6  ND5  HG4
CONECT      CD6    3 CG4  NE6 HD24
CONECT      ND5    3 CG4  CE5 HD14
CONECT      CE5    3 ND5  NE6 H4E1
CONECT      NE6    3 CU   CD6  CE5
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT      HG1    1 CG1
CONECT     HD21    1 CDC
CONECT     HD11    1 NDB
CONECT     H1E2    1 CEB
CONECT      HG2    1 CG2
CONECT     HD22    1 CDM
CONECT     HD12    1 NDL
CONECT     H2E1    1 CEL
CONECT      HG3    1 CG3
CONECT     HD23    1 CDW
CONECT     HD13    1 NDV
CONECT      HG4    1 CG4
CONECT     HD24    1 CD6
CONECT     HD14    1 ND5
CONECT     H4E1    1 CE5
CONECT      HC1    1 CEV
END   
HET    IMF             43
HETNAM     IMF TETRA(IMIDAZOLE)DIAQUACOPPER (I)
FORMUL      IMF    C12 H20 Cu1 N8 O2 1+

RESIDUE   IMG     35
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      N2     3 C2   H21  H22
CONECT      C2     3 N1   N2   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    IMG             35
HETSYN     IMG IMMUCILLIN-G
HETNAM     IMG 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBI
HETNAM   2 IMG TOL
FORMUL      IMG    C11 H15 N5 O4

RESIDUE   IMH     33
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   HO6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HO6    1 O6
CONECT      H2     1 C2
END   
HET    IMH             33
HETNAM     IMH 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIB
HETNAM   2 IMH ITOL
FORMUL      IMH    C11 H14 N4 O4

RESIDUE   IMI     33
CONECT      C11    3 O11  O12  C10
CONECT      O11    1 C11
CONECT      O12    2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C2   H71  H72
CONECT      C2     4 C7   S1   C4   H2
CONECT      S1     2 C2   C6
CONECT      C6     4 S1   C5   H61  H62
CONECT      C5     4 C6   N1   C4   H5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     3 N1   N3   N2
CONECT      N3     2 C3   HN3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 C2   C5   N2   H4
CONECT      HO2    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN2    1 N2
CONECT      H4     1 C4
END   
HET    IMI             33
HETNAM     IMI 2-IMINOBIOTIN
FORMUL      IMI    C10 H17 N3 O2 S1

RESIDUE   IMJ     53
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N26
CONECT      C25    3 C20  C24  C28
CONECT      N26    3 C24  C27  C29
CONECT      C27    3 N26  C28  C30
CONECT      C28    3 C25  C27  C31
CONECT      C29    4 N26  H29 H29A H29B
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C31    4 C28  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    3 N32  O35  C36
CONECT      O35    1 C34
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C47
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  C45
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  N44  O48
CONECT      N44    3 C43  C45 HN44
CONECT      C45    3 C40  N44  N46
CONECT      N46    2 C45  C47
CONECT      C47    3 C38  N46  H47
CONECT      O48    1 C43
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN44    1 N44
CONECT      H47    1 C47
END   
HET    IMJ             53
HETNAM     IMJ (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-
HETNAM   2 IMJ (7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-
HETNAM   3 IMJ enamide
FORMUL      IMJ    C23 H24 N4 O2

RESIDUE   IMK     39
CONECT      C1     4 C2   O5   C13  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C14
CONECT      N1     3 C9   C13  HN1
CONECT      C13    3 C1   N1   N2
CONECT      N2     2 C8   C13
CONECT      C14    4 C12 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN1    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    IMK             39
HETSYN     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,2,3-BENZIMIDAZOLE
HETNAM     IMK 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE
FORMUL      IMK    C14 H18 N2 O5

RESIDUE   IML     25
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    IML             25
HETNAM     IML N-METHYL-ISOLEUCINE
FORMUL      IML    C7 H15 N1 O2

RESIDUE   IMM     41
CONECT      N1     3 C2   C9   C10
CONECT      C2     3 N1   C3   C17
CONECT      C3     3 C2   C4   C18
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C4   C8
CONECT      C10    3 N1   C11  O1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  I1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C2  H171 H172 H173
CONECT      C18    4 C3   C19 H181 H182
CONECT      C19    3 C18  O3   O4
CONECT      C20    4 O2  H201 H202 H203
CONECT      O1     1 C10
CONECT      O2     2 C6   C20
CONECT      O3     1 C19
CONECT      O4     2 C19  HO4
CONECT      I1     1 C14
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO4    1 O4
END   
HET    IMM             41
HETNAM     IMM 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC AC
HETNAM   2 IMM ID
FORMUL      IMM    C19 H16 I1 N1 O4

RESIDUE   IMN     41
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     4 O    H61  H62  H63
CONECT      C7     3 C1   C8   C17
CONECT      C8     3 C7   C16  N
CONECT      C9     3 C10  N    O1
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C8  H161 H162 H163
CONECT      C17    4 C7   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      N      3 C    C8   C9
CONECT      O      2 C3   C6
CONECT      O1     1 C9
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      CL     1 C13
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
END   
HET    IMN             41
HETNAM     IMN INDOMETHACIN
FORMUL      IMN    C19 H16 Cl1 N1 O4

RESIDUE   IMO     41
CONECT      P      4 O1   O2   O3   O6
CONECT      O1     2 P    HO1
CONECT      C2     3 N3   N1   H2
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HOA1
CONECT      O2A    2 PA  HOA2
CONECT      O3A    1 PA
CONECT      O5'    2 C5'  PA
CONECT      O4'    2 C1'  C4'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 P    C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H81
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO2    1 O2
xxCONECT     HOA1    1 O1A
xxCONECT     HOA2    1 O2A
CONECT      H81    1 C8
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
END   
HET    IMO             41
HETNAM     IMO 6-O-PHOSPHORYL INOSINE MONOPHOSPHATE
FORMUL      IMO    C10 H14 N4 O11 P2

RESIDUE   IMP     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    IMP             36
HETNAM     IMP INOSINIC ACID
FORMUL      IMP    C10 H13 N4 O8 P1

RESIDUE   IMQ     38
CONECT      C9     3 N1   C4   C8
CONECT      N1     2 C9   C10
CONECT      C10    3 N1   C2   H10
CONECT      C2     3 C10  C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C9   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   C1
CONECT      C1     4 C8   N4'  H1   H1A
CONECT      N4'    3 C1   C1'  C4'
CONECT      C1'    4 N4'  C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 N4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    IMQ             38
HETNAM     IMQ (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyr
HETNAM   2 IMQ rolidine-3,4-diol
FORMUL      IMQ    C15 H18 N2 O3

RESIDUE   IMR     20
CONECT      O5'    2 C5' HO'5
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2' H1'1 H1'2
CONECT     HO'5    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
END   
HET    IMR             20
HETSYN     IMR 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
HETNAM     IMR IMINORIBITOL
FORMUL      IMR    C5 H11 N1 O3

RESIDUE   IMS     55
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   O
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C    H5
CONECT      C6     4 O    H61  H62  H63
CONECT      C7     3 C8   C17  C1
CONECT      C8     3 C7   C16  N
CONECT      C9     3 N    O1   C10
CONECT      O2     1 C18
CONECT      C18    3 O2   N2   C17
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 N2   C21  C20  H19
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C20    4 C19  O3  H201 H202
CONECT      O3     2 C20  HO3
CONECT      C17    4 C7   C18 H171 H172
CONECT      C1     3 C2   C7   C
CONECT      C16    4 C8  H161 H162 H163
CONECT      N      3 C8   C9   C
CONECT      C      3 C5   C1   N
CONECT      O      2 C3   C6
CONECT      O1     1 C9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  CL   C12
CONECT      CL     1 C13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN2    1 N2
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO3    1 O3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    IMS             55
HETNAM     IMS 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL
HETNAM   2 IMS ]-N-[(1S)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE
FORMUL      IMS    C23 H25 Cl1 N2 O4

RESIDUE   IMT     17
CONECT      N      3 CA   HN2  H
CONECT      CA     3 N    NB1  CB
CONECT      NB1    2 CA   CG1
CONECT      CB     3 CA   NG2  HB
CONECT      CG1    3 NB1  NG2  C
CONECT      NG2    3 CB   CG1  CD
CONECT      CD     4 NG2  HD1  HD2  HD3
CONECT      C      3 CG1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HB     1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    IMT             17
HETNAM     IMT 4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOXYLIC ACID
FORMUL      IMT    C5 H7 N3 O2

RESIDUE   IMU     40
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      C2     3 N1   N2   N3
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   HN1
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    IMU             40
HETSYN     IMU MODIFIED QUANOSINE-5-PHOSPHATE
HETNAM     IMU PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-P
HETNAM   2 IMU YRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2
HETNAM   3 IMU -YLMETHYL] ESTER
FORMUL      IMU    C11 H16 N5 O7 P1

RESIDUE   IMV     36
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C23
CONECT      C5     3 C4   C6   C17
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   C16
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N7   C11  C15
CONECT      C17    3 C5   C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O20  C23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  O22  H21 H21A
CONECT      O22    2 C21  C23
CONECT      C23    3 C4   C19  O22
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H1     1 O1
END   
HET    IMV             36
HETNAM     IMV 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodi
HETNAM   2 IMV oxole-4-carboxylic acid
FORMUL      IMV    C17 H13 N1 O5

RESIDUE   IMW     24
CONECT      CAA    3 CAB  CAF  CAG
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  OAK
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  OAJ
CONECT      CAG    4 CAA  HAG HAGA HAGB
CONECT      CAH    4 CAD  CAI  CAL  HAH
CONECT      CAI    4 CAH  HAI HAIA HAIB
CONECT      OAJ    1 CAF
CONECT      OAK    1 CAC
CONECT      CAL    4 CAH  HAL HALA HALB
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
END   
HET    IMW             24
HETSYN     IMW Thymoquinone, 2-isopropyl-5-methylbenzo-1,4-quinone
HETNAM     IMW 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
FORMUL      IMW    C10 H12 O2

RESIDUE   IMX     43
CONECT      C1     4 N14  C15  C18  H1
CONECT      C2     3 C3   C4   C10
CONECT      C3     3 C2   C5   N8
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   F11
CONECT      C7     3 C5   C6   H7
CONECT      N8     3 C3   C9   HN8
CONECT      C9     3 N8   C10  C12
CONECT      C10    3 C2   C9   H10
CONECT      F11    1 C6
CONECT      C12    3 C9   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C1   C12 HN14
CONECT      C15    4 C1   C16  H15 H15A
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  C22
CONECT      C18    4 C1   C17  C23  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C18  C24  H23 H23A
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H26
CONECT      O25    1 C24
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 O26
END   
HET    IMX             43
HETNAM     IMX [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,
HETNAM   2 IMX 3-dihydro-1H-inden-1-yl]acetic acid
FORMUL      IMX    C20 H17 F1 N2 O3

RESIDUE   IMY     71
CONECT      C1     3 N2   N5   C34
CONECT      N2     3 C1   C3   C2
CONECT      C3     4 N2   C4   C13  H3
CONECT      C4     4 C3   N5   C19  H4
CONECT      N5     2 C1   C4
CONECT      C13    3 C3   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17 CL16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT     CL16    1 C16
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C4   C20  C24
CONECT     CL22    1 C22
CONECT      C28    3 C29  C27  H28
CONECT      C29    3 C28  C34  O3
CONECT      C34    3 C1   C29  C25
CONECT      C25    3 C34  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  O2
CONECT      O3     2 C29  C31
CONECT      C31    4 O3   C32  C33  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      O2     2 C27  C30
CONECT      C30    4 O2   H30 H301 H302
CONECT      C2     3 N2   O1   N1
CONECT      O1     1 C2
CONECT      N1     3 C2   C5   C8
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   N3   H61  H62
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 N1   C7   H81  H82
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IMY             71
HETSYN     IMY CIS-[4,5-BIS-(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXY
HETSYN   2 IMY PHENYL)-4,5-DIHYD ROIMIDAZOL-1-YL]-PIPERAZIN-1-YL-METHA
HETSYN   3 IMY NONE
HETNAM     IMY 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPH
HETNAM   2 IMY ENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE
FORMUL      IMY    C30 H32 Cl2 N4 O3

RESIDUE   IMZ     75
CONECT      C4     4 C40  N3   C5   H4
CONECT      C40    3 C4   C45  C41
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42 BR43
CONECT     BR43    1 C43
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C20  N1
CONECT      C20    3 C2   C26  C21
CONECT      C26    3 C20  O26  C25
CONECT      O26    2 C26  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C25    3 C26  C23  H25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C25  C22  O23
CONECT      O23    2 C23  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      N1     3 C2   C10  C5
CONECT      C10    3 N1   O10  N10
CONECT      O10    1 C10
CONECT      N10    3 C10  C15  C11
CONECT      C15    4 N10  C14 H151 H152
CONECT      C14    4 C15  N13 H141 H142
CONECT      N13    3 C14  C13  C12
CONECT      C13    4 N13  C16 H131 H132
CONECT      C16    4 C13  O17 H161 H162
CONECT      O17    2 C16  H17
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 N13  C11 H121 H122
CONECT      C5     4 C4   N1   C50  H5
CONECT      C50    3 C5   C51  C55
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C55    3 C50  C54  H55
CONECT      C54    3 C55  C53  H54
CONECT      C53    3 C52  C54 BR53
CONECT     BR53    1 C53
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 O17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H5     1 C5
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H54    1 C54
END   
HET    IMZ             75
HETNAM     IMZ CIS-[4,5-BIS-(4-BROMOPHENYL)-2-(2-ETHOXY-4-METHOXYPHENY
HETNAM   2 IMZ L)-4,5-DIHYDROIMIDAZOL-1-YL]-[4-(2-HYDROXYETHYL)PIPERAZ
HETNAM   3 IMZ IN-1-YL]METHANONE
FORMUL      IMZ    C31 H34 Br2 N4 O4

RESIDUE    IN      1
END   
HET    IN               1
HETNAM     IN  INDIUM (III) ION
FORMUL      IN     In1 3+

RESIDUE   IN0     71
CONECT      C1     3 C7   C2   C21
CONECT      C7     4 C1   C17  O6   H7
CONECT      C17    3 C7   C28  C15
CONECT      C28    3 C17  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C16  H26
CONECT      C16    3 C26  C29  C15
CONECT      C29    3 C16  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C31  C15  H33
CONECT      C15    3 C17  C16  C33
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C14  C4   H5
CONECT      C14    4 C5   C11 H141 H142
CONECT      C11    3 C14  O58  N23
CONECT      O58    1 C11
CONECT      N23    3 C11  C38  H23
CONECT      C38    4 N23  C61  C60  H38
CONECT      C61    4 C38  C62 H611 H612
CONECT      C62    3 C61  O64  O63
CONECT      O64    2 C62  H64
CONECT      O63    1 C62
CONECT      C60    3 C38  O66  O65
CONECT      O66    1 C60
CONECT      O65    2 C60  H65
CONECT      C4     3 C5   O13  N3
CONECT      O13    1 C4
CONECT      N3     3 C4   C2   C43
CONECT      C2     3 C1   N3   C8
CONECT      C8     3 C2   C9   H8
CONECT      C9     3 C8   C20  H9
CONECT      C20    3 C9  CL36  C21
CONECT     CL36    1 C20
CONECT      C21    3 C1   C20  H21
CONECT      C43    4 N3   C10 H431 H432
CONECT      C10    4 C43  C32  C25  C24
CONECT      C32    4 C10 H321 H322 H323
CONECT      C25    4 C10 H251 H252 H253
CONECT      C24    4 C10 H241 H242 H243
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 N23
CONECT      H38    1 C38
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H64    1 O64
CONECT      H65    1 O65
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H21    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    IN0             71
HETSYN     IN0 CP-320473
HETNAM     IN0 N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHA
HETNAM   2 IN0 LEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPI
HETNAM   3 IN0 N-3-YL]-ACETYL}-ASPARTIC ACID
FORMUL      IN0    C30 H31 Cl1 N2 O7

RESIDUE   IN1     47
CONECT      C1     4 C2   O1B  H11  H12
CONECT      C2     4 C1   C6   H21  H22
CONECT      C3     4 C6   O2   H31  H32
CONECT      C7     4 C5   H71  H72  H73
CONECT      C1B    4 C2B  O5B  O1B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O5B    2 C1B  C5B
CONECT      O2B    2 C2B  HO2
CONECT      O3B    2 C3B  HO3
CONECT      O4B    2 C4B  HO4
CONECT      O6B    2 C6B  HO6
CONECT      O1B    2 C1   C1B
CONECT      C6     4 C2   C3   O1R  O4S
CONECT      O1R    2 C6   HO1
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   O3
CONECT      C5     4 C7   C4   H51  H52
CONECT      O3     1 C4
CONECT      O4S    2 C6  HOS4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      HO2    1 O2B
CONECT      HO3    1 O3B
CONECT      HO4    1 O4B
CONECT      HO6    1 O6B
CONECT      HO1    1 O1R
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HOS4    1 O4S
END   
HET    IN1             47
HETNAM     IN1 PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GLUCOPYRANOSYLOXY)-ME
HETNAM   2 IN1 THYLPROPYL ESTER
FORMUL      IN1    C13 H24 O10

RESIDUE   IN2     33
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   N7   C12
CONECT      N7     3 N6   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  C11
CONECT      C10    4 N9  H101 H102 H103
CONECT      C11    4 N9  H111 H112 H113
CONECT      C12    3 N6   O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  HO2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO2    1 O2
END   
HET    IN2             33
HETNAM     IN2 N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
FORMUL      IN2    C8 H18 N4 O3

RESIDUE   IN3     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C24
CONECT      C10    3 C9   C14  H10
CONECT      C11    3 C12  C17  C24
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C10  C12  H14
CONECT      C17    3 C11  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  N20  HN9
CONECT      N20    3 N19  C21  HN0
CONECT      C24    3 C9   C11  H24
CONECT      C21    3 N20  O22  NK'
CONECT      O22    1 C21
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  O8' H7'1 H7'2
CONECT      O8'    2 C7'  C9'
CONECT      C9'    3 O8'  OA'  NO'
CONECT      OA'    1 C9'
CONECT      CB'    4 CC'  CH'  NO' H11'
CONECT      CC'    4 CB'  CE' H12A H12B
CONECT      CE'    4 CC'  CF'  CG' H14'
CONECT      CF'    4 CE' H15A H15B H15C
CONECT      CG'    4 CE' H16A H16B H16C
CONECT      CH'    3 CB'  OI'  NJ'
CONECT      OI'    1 CH'
CONECT      NJ'    3 CH'  NK'  HN1
CONECT      NK'    3 C21  NJ'  HN2
CONECT      NO'    3 C9'  CB'  HN4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HN9    1 N19
CONECT      HN0    1 N20
CONECT      H24    1 C24
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H11'    1 CB'
CONECT     H12A    1 CC'
CONECT     H12B    1 CC'
CONECT     H14'    1 CE'
CONECT     H15A    1 CF'
CONECT     H15B    1 CF'
CONECT     H15C    1 CF'
CONECT     H16A    1 CG'
CONECT     H16B    1 CG'
CONECT     H16C    1 CG'
CONECT      HN1    1 NJ'
CONECT      HN2    1 NK'
CONECT      HN4    1 NO'
END   
HET    IN3             73
HETNAM     IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZO
HETNAM   2 IN3 YL)CARBOHYDRAZIDE
FORMUL      IN3    C29 H33 N5 O6

RESIDUE   IN4     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C20
CONECT      C10    4 C4   C9   C14  H10
CONECT      C9     4 C10  C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C7   C19
CONECT      C20    3 C6   N3   N4
CONECT      N3     2 C20  HN3
CONECT      N4     3 C20 HN41 HN42
CONECT      C7     3 C12  C13  H7
CONECT      C13    3 C7   C15  H13
CONECT      C15    3 C13  C16  C17
CONECT      C16    3 C15  N2   N1
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C12  C17  H19
CONECT      N2     2 C16  HN2
CONECT      N1     3 C16 HN11 HN12
CONECT      C14    4 C10  C22 H141 H142
CONECT      C22    3 C14  O3   O4
CONECT      O3     1 C22
CONECT      O4     2 C22  C8
CONECT      C8     4 O4   H81  H82  H83
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    IN4             50
HETNAM     IN4 +/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO
HETNAM   2 IN4 )PHENYL]BENZENE PENTANOATE
FORMUL      IN4    C20 H24 N4 O2

RESIDUE   IN5     40
CONECT      C1     3 N1   C5   H1
CONECT      C2     3 C3   N1   C6
CONECT      C3     3 C2   C4   O1
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      C7     4 C5   O2   H71  H72
CONECT      C8     4 C4   N2   H81  H82
CONECT      C9     4 C10  N2   P2   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     2 C1   C2
CONECT      C4     3 C3   C8   C5
CONECT      C5     3 C1   C7   C4
CONECT      O1     2 C3   HO1
CONECT      C6     4 C2   H61  H62  H63
CONECT      O2     2 C7   P1
CONECT      N2     3 C8   C9   HN2
CONECT      P1     4 O4   O5   O2   O3
CONECT      O3     2 P1   HO3
CONECT      P2     4 C9   O6   O7   O8
CONECT      O6     1 P2
CONECT      O7     2 P2   HO7
CONECT      O8     2 P2   HO8
CONECT      H1     1 C1
xxCONECT      HO5    1 O5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HN2    1 N2
xxCONECT      HO3    1 O3
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    IN5             40
HETNAM     IN5 {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-Y
HETNAM   2 IN5 LMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID
FORMUL      IN5    C10 H18 N2 O8 P2

RESIDUE   IN6     82
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N24
CONECT      O10    1 C9
CONECT      C11    4 C12  C17  N24  H11
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C11  S18  N19
CONECT      S18    2 C17  C42
CONECT      N19    2 C17  C20
CONECT      C20    3 N19  C42  C21
CONECT      N24    3 C9   C11  HN4
CONECT      C42    3 S18  C20  H42
CONECT      C21    3 C20  O22  NK'
CONECT      O22    1 C21
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  O8' H7'1 H7'2
CONECT      O8'    2 C7'  C9'
CONECT      C9'    3 O8'  OA'  NO'
CONECT      OA'    1 C9'
CONECT      CB'    4 CC'  CH'  NO' H11'
CONECT      CC'    4 CB'  CE' H12A H12B
CONECT      CE'    4 CC'  CF'  CG' H14'
CONECT      CF'    4 CE' H15A H15B H15C
CONECT      CG'    4 CE' H16A H16B H16C
CONECT      CH'    3 CB'  OI'  NJ'
CONECT      OI'    1 CH'
CONECT      NJ'    3 CH'  NK'  HN9
CONECT      NK'    3 C21  NJ'  HN0
CONECT      NO'    3 C9'  CB'  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN4    1 N24
CONECT      H42    1 C42
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H11'    1 CB'
CONECT     H12A    1 CC'
CONECT     H12B    1 CC'
CONECT     H14'    1 CE'
CONECT     H15A    1 CF'
CONECT     H15B    1 CF'
CONECT     H15C    1 CF'
CONECT     H16A    1 CG'
CONECT     H16B    1 CG'
CONECT     H16C    1 CG'
CONECT      HN9    1 NJ'
CONECT      HN0    1 NK'
CONECT      HN2    1 NO'
END   
HET    IN6             82
HETNAM     IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZO
HETNAM   2 IN6 L-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZ
HETNAM   3 IN6 IDE
FORMUL      IN6    C31 H39 N5 O6 S1

RESIDUE   IN7     48
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 C11  C18  H71  H72
CONECT      C6     3 C1   C5   H6
CONECT      O2     1 S
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C6   C4   H5
CONECT      O3     2 C9   HO3
CONECT      S      4 O2   C4   O1   N2
CONECT      C11    4 C7   C13  C16  H11
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 C13  N1  H151 H152
CONECT      N1     3 C1   C15  C18
CONECT      C18    4 C7   N1  H181 H182
CONECT      C10    3 C12  C19  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C11  C14  C17
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C10  C17  H19
CONECT      O1     1 S
CONECT      N2     3 S    C8   HN2
CONECT      C8     4 N2   C9   H81  H82
CONECT      C9     3 O3   C8   O4
CONECT      O4     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    IN7             48
HETNAM     IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACET
HETNAM   2 IN7 IC ACID
FORMUL      IN7    C19 H22 N2 O4 S1

RESIDUE   IN8     46
CONECT      C1     3 S1   N1   N3
CONECT      C2     3 S1   N2   S2
CONECT      C3     3 N3   O1   C4
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C12    3 O2   O3   N4
CONECT      C13    4 O2   C17 H131 H132
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 C2   N1
CONECT      N3     3 C1   C3   HN3
CONECT      S2     2 C2   HS2
CONECT      O1     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N4   H5
CONECT      C6     3 C7   C11  C5
CONECT      O2     2 C12  C13
CONECT      O3     1 C12
CONECT      N4     3 C12  C5   HN4
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C19  C17  H18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HN3    1 N3
CONECT      HS2    1 S2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H18    1 C18
END   
HET    IN8             46
HETSYN     IN8 PNU-141803
HETNAM     IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENY
HETNAM   2 IN8 L-ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      IN8    C19 H18 N4 O3 S2

RESIDUE   IN9     37
CONECT      C1     3 S1   N1   N3
CONECT      C2     3 S1   N2   S2
CONECT      C3     3 N3   O1   N4
CONECT      C7     4 C9   C5   H71  H72
CONECT      C8     3 C9   C13  F8
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  F10
CONECT      C11    3 C10  C12  F11
CONECT      C12    3 C11  C13  F12
CONECT      C13    3 C8   C12  F13
CONECT      C14    4 N5  H141 H142 H143
CONECT      S1     2 C1   C2
CONECT      N1     2 C1   N2
CONECT      N2     2 C2   N1
CONECT      N3     3 C1   C3   HN3
CONECT      S2     2 C2   HS2
CONECT      O1     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C7   N4   C6   H5
CONECT      C6     3 C5   O2   N5
CONECT      O2     1 C6
CONECT      N5     3 C14  C6   HN5
CONECT      F10    1 C10
CONECT      F11    1 C11
CONECT      F12    1 C12
CONECT      F13    1 C13
CONECT      F8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN3    1 N3
CONECT      HS2    1 S2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
END   
HET    IN9             37
HETSYN     IN9 PNU-142372
HETNAM     IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHY
HETNAM   2 IN9 L-3-PENTAFLUOROPHENYL-PROPIONAMIDE
FORMUL      IN9    C13 H10 F5 N5 O2 S2

RESIDUE   INA     82
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  N19  HN8
CONECT      N19    3 N18  C21  HN9
CONECT      N20    3 C9   C11  HN0
CONECT      C21    3 N19  O22  N41
CONECT      O22    1 C21
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C26  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  O32  N42
CONECT      O32    1 C31
CONECT      C33    4 C34  C38  N42  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36  C37  H35
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C33  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  N41  HN4
CONECT      N41    3 C21  N40  HN1
CONECT      N42    3 C31  C33  HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT      HN9    1 N19
CONECT      HN0    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN4    1 N40
CONECT      HN1    1 N41
CONECT      HN2    1 N42
END   
HET    INA             82
HETNAM     INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
FORMUL      INA    C29 H40 N6 O7

RESIDUE   INB     89
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  O3' H3'1 H3'2
CONECT      O1'    2 C1'  C1
CONECT      O3'    2 C3'  P
CONECT      N2'    3 C2'  C'  HN2'
CONECT      C'     3 N2'  O'   CM'
CONECT      O'     1 C'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
CONECT      P      4 O3'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P    C1B
CONECT      C1B    4 O3P  C2B H1A1 H1A2
CONECT      C2B    4 C1B  S   H2'1 H2'2
CONECT      S      2 C2B  CMB
CONECT      CMB    4 S   HMA1 HMA2 HMA3
CONECT      C1     4 O1'  C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
xxCONECT     HOP2    1 O2P
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     HMA1    1 CMB
CONECT     HMA2    1 CMB
CONECT     HMA3    1 CMB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    INB             89
HETNAM     INB 1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOET
HETNAM   2 INB HYLMETHYL SULFIDE
FORMUL      INB    C26 H54 N1 O6 P1 S1

RESIDUE   INC     31
CONECT      CA1    4 C1  HA11 HA12 HA13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   OH2  CA2
CONECT      OH2    2 N2   HO2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      C2     3 CA2  O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   C3
CONECT      C3     4 O3   H31  H32  H33
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT      HO2    1 OH2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    INC             31
HETNAM     INC 2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL
HETNAM   2 INC  ESTER
FORMUL      INC    C9 H17 N1 O4

RESIDUE   IND     16
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IND             16
HETNAM     IND INDOLE
FORMUL      IND    C8 H7 N1

RESIDUE   INE     17
CONECT      N1     3 N2   C8   H11
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C9   BR
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   N10
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      N10    3 C7   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      BR     1 C3
CONECT      H11    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
END   
HET    INE             17
HETNAM     INE 3-BROMO-7-NITROINDAZOLE
FORMUL      INE    C7 H4 Br1 N3 O2

RESIDUE   INF     28
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    N2   O1
CONECT      N2     3 C1   O2   H2N
CONECT      O1     1 C1
CONECT      O2     2 N2   H2O
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      H2N    1 N2
CONECT      H2O    1 O2
END   
HET    INF             28
HETNAM     INF D-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      INF    C10 H12 N2 O4

RESIDUE   ING     27
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    N1   O1
CONECT      N1     3 C1  HN11 HN12
CONECT      O1     1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    ING             27
HETNAM     ING D-[(AMINO)CARBONYL]PHENYLALANINE
FORMUL      ING    C10 H12 N2 O3

RESIDUE   INH     70
CONECT      C1     4 C2   H36  H37  H38
CONECT      C2     4 C1   C3   N6   H39
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      N6     3 C2   C7   H40
CONECT      C7     4 N6   C8   C16  H41
CONECT      C8     4 C7   C9   H42  H43
CONECT      C9     4 C8   C10  H44  H45
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H46
CONECT      C12    3 C11  C13  H47
CONECT      C13    3 C12  C14  H48
CONECT      C14    3 C13  C15  H49
CONECT      C15    3 C10  C14  H50
CONECT      C16    3 C7   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H51
CONECT      C19    4 N18  C20  C27  H52
CONECT      C20    4 C19  C21  H53  H54
CONECT      C21    4 C20  C22  H55  H56
CONECT      C22    4 C21  N23  H57  H58
CONECT      N23    3 C22  C24  H59
CONECT      C24    3 N23  N25  N26
CONECT      N25    3 C24  H60  H61
CONECT      N26    3 C24  H62  H63
CONECT      C27    3 C19  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H64
CONECT      C30    3 N29  C31  C35
CONECT      C31    3 C30  C32  H65
CONECT      C32    3 C31  C33  H66
CONECT      C33    3 C32  C34  H67
CONECT      C34    3 C33  C35  H68
CONECT      C35    3 C30  C34  H69
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C1
CONECT      H39    1 C2
CONECT      HO5    1 O5
CONECT      H40    1 N6
CONECT      H41    1 C7
CONECT      H42    1 C8
CONECT      H43    1 C8
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C11
CONECT      H47    1 C12
CONECT      H48    1 C13
CONECT      H49    1 C14
CONECT      H50    1 C15
CONECT      H51    1 N18
CONECT      H52    1 C19
CONECT      H53    1 C20
CONECT      H54    1 C20
CONECT      H55    1 C21
CONECT      H56    1 C21
CONECT      H57    1 C22
CONECT      H58    1 C22
CONECT      H59    1 N23
CONECT      H60    1 N25
CONECT      H61    1 N25
CONECT      H62    1 N26
CONECT      H63    1 N26
CONECT      H64    1 N29
CONECT      H65    1 C31
CONECT      H66    1 C32
CONECT      H67    1 C33
CONECT      H68    1 C34
CONECT      H69    1 C35
END   
HET    INH             70
HETNAM     INH N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-A
HETNAM   2 INH RGININE-N-PHENYLAMIDE
FORMUL      INH    C25 H35 N6 O4 1+

RESIDUE   INI     35
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HO2
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12  HO3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT      H11    1 C11
CONECT      HO2    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO3    1 O12
END   
HET    INI             35
HETNAM     INI 5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      INI    C9 H14 N4 O8

RESIDUE   INJ     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     2 C2   HO2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H91
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11 H101
CONECT      O10    2 C10 HO1O
CONECT      C11    4 C10  O11  C12 H111
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C13    4 C5   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  P   H171 H172
CONECT      P      4 C17  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      HO9    1 O9
CONECT     H101    1 C10
CONECT     HO1O    1 O10
CONECT     H111    1 C11
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    INJ             53
HETNAM     INJ 5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENT
HETNAM   2 INJ YL-PHOSPHONIC ACID
FORMUL      INJ    C14 H26 N3 O9 P1

RESIDUE   INK     32
CONECT      P      4 CL   C1   O1   O2
CONECT      CL     1 P
CONECT      C1     4 P   HC11 HC12 HC13
CONECT      O1     1 P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C3   C5   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C5     4 C2   O3  HC51 HC52
CONECT      O3     2 C5   C10
CONECT      C6     3 C7   C11  HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 O3   C9   C11
CONECT      C11    3 C6   C10  H11
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H11    1 C11
END   
HET    INK             32
HETNAM     INK (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI
HETNAM   2 INK D CHLORIDE
FORMUL      INK    C11 H16 Cl1 O3 P1

RESIDUE   INL     51
CONECT      S1     4 O2   O3   N4   C5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1  HN41 HN42
CONECT      C5     3 S1   C6   S9
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   S9   S13
CONECT      S9     2 C5   C8
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  N12  C16
CONECT      N12    3 C11  S13  C24
CONECT      S13    4 C8   N12  O14  O15
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      C16    4 C11  N22 H161 H162
CONECT      C17    4 C18  N22 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C16  C17  C21
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 N12  C23  C25
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C23  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    INL             51
HETSYN     INL AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INL 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INL 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI
HETNAM   2 INL ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INL    C18 H21 N3 O6 S3

RESIDUE   INM     36
CONECT      N01    3 C02  S03  C08
CONECT      C02    3 N01  C06 HC21
CONECT      S03    4 N01  O04  O05  C15
CONECT      O04    1 S03
CONECT      O05    1 S03
CONECT      C06    3 C02  N07  C14
CONECT      N07    3 C06  H71  H72
CONECT      C08    4 N01  C09  H81  H82
CONECT      C09    4 C08  C10  H91  H92
CONECT      C10    4 C09  O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C13    3 C14  C17 H131
CONECT      C14    3 C06  C13  C15
CONECT      C15    3 S03  C14  S16
CONECT      S16    2 C15  C17
CONECT      C17    3 C13  S16  S18
CONECT      S18    4 C17  N19  O20  O21
CONECT      N19    3 S18 H191 H192
CONECT      O20    1 S18
CONECT      O21    1 S18
CONECT     HC21    1 C02
CONECT      H71    1 N07
CONECT      H72    1 N07
CONECT      H81    1 C08
CONECT      H82    1 C08
CONECT      H91    1 C09
CONECT      H92    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    INM             36
HETSYN     INM AL-8520, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INM 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-, 1,1-DIOXIDE,(
HETSYN   3 INM R)]
HETNAM     INM 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]TH
HETNAM   2 INM IAZINE 1,1-DIOXIDE]-SULFONAMIDE
FORMUL      INM    C10 H15 N3 O5 S3

RESIDUE   INN     66
CONECT      C0     4 C    CA   H01  H02
CONECT      C      3 C0   O    N
CONECT      O      1 C
CONECT      N      3 C    O4   HN
CONECT      O4     2 N    HO4
CONECT      C4     3 O1   CA   N1
CONECT      O1     1 C4
CONECT      CA     4 C0   C4   CB   HA
CONECT      CB     4 CA   C1   HB1  HB2
CONECT      C1     4 CB   C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    3 C5   O2   N2
CONECT      O2     1 C10
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C13  C12  H11
CONECT      C13    3 C11  O3   N3
CONECT      O3     1 C13
CONECT      C12    4 C11 H121 H122 H123
CONECT      N4     3 C15 HN41 HN42
CONECT      C15    4 N4   C14 H151 H152
CONECT      C14    4 C15  N3  H141 H142
CONECT      N3     3 C13  C14  HN3
CONECT      H01    1 C0
CONECT      H02    1 C0
CONECT      HN     1 N
CONECT      HO4    1 O4
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
END   
HET    INN             66
HETNAM     INN N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano
HETNAM   2 INN yl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
FORMUL      INN    C19 H37 N5 O5

RESIDUE   INO     16
CONECT      N1     3 C2   C6   O4
CONECT      C2     3 N1   C3   O3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C4   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      O3     2 C2   HO3
CONECT      O4     1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    INO             16
HETNAM     INO 2-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      INO    C6 H5 N1 O4

RESIDUE   INP     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  HN1
CONECT      C12    4 N11  C13  C19  H12
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 N14  C18 H151 H152
CONECT      C16    4 N14  C17 H161 H162
CONECT      C17    3 C16  C18  O42
CONECT      C18    4 C15  C17  N23  H18
CONECT      C19    4 C12  C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      N23    3 C18  C24  HN2
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      N31    3 C26  C32  HN3
CONECT      C32    3 N31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  N39  H38
CONECT      N39    2 C38  C40
CONECT      C40    3 N39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      O42    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN2    1 N23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN3    1 N31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    INP             85
HETSYN     INP PYRROLIDINONE
HETNAM     INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(
HETNAM   2 INP 2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPE
HETNAM   3 INP NT/NYL]-3-PYRROLIDINONE/N
FORMUL      INP    C31 H43 N5 O6

RESIDUE   INQ     48
CONECT      S01    4 O02  N03  C04  O29
CONECT      O02    1 S01
CONECT      N03    3 S01 H031 H032
CONECT      C04    3 S01  C05  S08
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07  C09
CONECT      C07    3 C06  S08  S12
CONECT      S08    2 C04  C07
CONECT      C09    3 C06  C10 H091
CONECT      C10    3 C09  N11  C15
CONECT      N11    3 C10  S12  C23
CONECT      S12    4 C07  N11  O13  O14
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    4 C10  N21 H151 H152
CONECT      C16    4 C17  N21 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C15  C16  C20
CONECT      C22    3 C23  C27 H221
CONECT      C23    3 N11  C22  C24
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26  O28
CONECT      O28    2 C27 H281
CONECT      O29    1 S01
CONECT     H031    1 N03
CONECT     H032    1 N03
CONECT     H051    1 C05
CONECT     H091    1 C09
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 O28
END   
HET    INQ             48
HETSYN     INQ AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 
HETSYN   2 INQ 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]
HETNAM     INQ 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THI
HETNAM   2 INQ ENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE
FORMUL      INQ    C17 H19 N3 O6 S3

RESIDUE   INR     34
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   C8
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   H7
CONECT      C3     3 C2   C4   HC3
CONECT      C8     3 C2   O10  C9
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      O10    1 C8
CONECT      C9     3 N7   C8   C11
CONECT      C11    3 C9   C12  C15
CONECT      C12    3 C11  O13  N14
CONECT      C15    3 C11  C16  C20
CONECT      O13    1 C12
CONECT      N14    3 C12  C16  H14
CONECT      C16    3 C15  N14  C17
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  S21
CONECT      C18    3 C19  C17  H18
CONECT      S21    4 C19  O24  O23  O22
CONECT      C17    3 C16  C18  H17
CONECT      O24    2 S21  H24
CONECT      O23    1 S21
CONECT      O22    1 S21
CONECT      HC6    1 C6
CONECT      H7     1 N7
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H24    1 O24
END   
HET    INR             34
HETSYN     INR INDIRUBIN-5-SULPHONATE
HETNAM     INR 2',3-DIOXO-1,1',2',3-TETRAHYDRO-2,3'-BIINDOLE-5'-SULFON
HETNAM   2 INR IC ACID
FORMUL      INR    C16 H10 N2 O5 S1

RESIDUE   INS     24
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    INS             24
HETSYN     INS MYO-INOSITOL
HETNAM     INS 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE
FORMUL      INS    C6 H12 O6

RESIDUE   INT     66
CONECT      C1     4 C2   C3   N1   H1
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N1     3 C1   C11  HN1
CONECT      C10    4 C11  C12  N2   H10
CONECT      C11    3 N1   C10  O2
CONECT      O2     1 C11
CONECT      C12    4 C10  CG1  CG2  H12
CONECT      CG1    4 C12 HG11 HG12 HG13
CONECT      CG2    4 C12 HG21 HG22 HG23
CONECT      N2     3 C10  C19  HN2
CONECT      C19    3 N2   O4   C18
CONECT      O4     1 C19
CONECT      C18    4 C19  C20  N4   H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      N4     3 C18  C31  HN4
CONECT      C31    3 N4   O8   O9
CONECT      O8     1 C31
CONECT      O9     2 C31  CA
CONECT      CA     4 O9   C    HA1  HA2
CONECT      C      3 CA   C13  C17
CONECT      C13    3 C    C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C    C16  H17
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN2    1 N2
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    INT             66
HETSYN     INT TL-3-093
HETNAM     INT [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1
HETNAM   2 INT -HYDROXYPROP-2-YL]-AMINE
FORMUL      INT    C25 H33 N3 O5

RESIDUE   INU     63
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  N
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2  CG4 HG31 HG32
CONECT      CG4    4 CG2  CG3 HG41 HG42
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      N      3 CB5  S    HN
CONECT      S      4 N    O1   O2   CE1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CE1    3 S    CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  HE4
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      HN     1 N
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
END   
HET    INU             63
HETNAM     INU N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOO
HETNAM   2 INU CTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE
FORMUL      INU    C27 H29 N1 O5 S1

RESIDUE   INV     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    INV             34
HETNAM     INV 4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE
FORMUL      INV    C14 H13 F1 N2 O3 S1

RESIDUE   INW     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT      F22    1 C16
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    INW             34
HETNAM     INW 4-(AMINOSULFONYL)-N-[(2,4-DIFLUOROPHENYL)METHYL]-BENZAM
HETNAM   2 INW IDE
FORMUL      INW    C14 H12 F2 N2 O3 S1

RESIDUE   INX     80
CONECT      C1     3 C2   C6   O9
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C27
CONECT      C7     4 C4   C8  HC71 HC72
CONECT      C8     4 C7   N10  C11  HC8
CONECT      O9     2 C1   C23
CONECT      N10    3 C8   C12 HN10
CONECT      C11    3 C8   N13  O14
CONECT      C12    3 N10  O20  C21
CONECT      N13    3 C11  C15 HN13
CONECT      O14    1 C11
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O20    1 C12
CONECT      C21    4 C12  N22  C30 HC21
CONECT      N22    3 C21  C37 HN22
CONECT      C23    4 O9   C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 HO26
CONECT      C27    3 C6   O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      C30    4 C21  C31 H301 H302
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 HC32
CONECT      C33    3 C32  C34 HC33
CONECT      C34    3 C33  C35 HC34
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C31  C35 HC36
CONECT      C37    3 N22  C38  O43
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    3 C39  O41  O42
CONECT      O41    2 C40 HO41
CONECT      O42    1 C40
CONECT      O43    1 C37
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HN10    1 N10
CONECT     HN13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC21    1 C21
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO26    1 O26
CONECT     HO28    1 O28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HC32    1 C32
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     HC35    1 C35
CONECT     HC36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     HO41    1 O41
END   
HET    INX             80
HETNAM     INX 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPAN
HETNAM   2 INX OYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMI
HETNAM   3 INX NO)PROPYL]BENZOIC ACID
FORMUL      INX    C30 H37 N3 O10

RESIDUE   INY     38
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2A  C2B
CONECT      C2A    3 C1   C3A  H2A
CONECT      C3A    3 C2A  C4   H3A
CONECT      C4     3 C3A  C3B  C5
CONECT      C3B    3 C4   C2B  H3B
CONECT      C2B    3 C1   C3B  H2B
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C5   C7   H99
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9A  C9B  C17
CONECT      C9A    4 C8  CL15 CL16  C9B
CONECT     CL15    1 C9A
CONECT     CL16    1 C9A
CONECT      C9B    4 C8   C9A  C12  H9B
CONECT      C      4 C17  H1   H2   H3
CONECT      C17    4 C8   C   H171 H172
CONECT      C12    4 C9B H121 H122 H123
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H99    1 N1
CONECT      H9B    1 C9B
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    INY             38
HETNAM     INY CARPROPAMIDE
FORMUL      INY    C15 H18 Cl3 N1 O1

RESIDUE   INZ     72
CONECT      C1     3 O2   O3   C10
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     3 C5   C9   O13
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C4   C8   HC9
CONECT      C10    4 C1   O13  C14 HC10
CONECT      C11    4 C7   C12 H111 H112
CONECT      C12    4 C11  N17  C18 HC12
CONECT      O13    2 C4   C10
CONECT      C14    3 C10  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      N17    3 C12  C19 HN17
CONECT      C18    3 C12  N20  O21
CONECT      C19    3 N17  O27  N28
CONECT      N20    3 C18  C22 HN20
CONECT      O21    1 C18
CONECT      C22    4 N20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 C19
CONECT      N28    3 C19  C29 HN28
CONECT      C29    4 N28  C30  C31 HC29
CONECT      C30    4 C29  C34 H301 H302
CONECT      C31    3 C29  O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31 HO33
CONECT      C34    3 C30  C35  C39
CONECT      C35    3 C34  C36 HC35
CONECT      C36    3 C35  C37 HC36
CONECT      C37    3 C36  C38 HC37
CONECT      C38    3 C37  C39 HC38
CONECT      C39    3 C34  C38 HC39
CONECT      HO2    1 O2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC12    1 C12
CONECT     HO15    1 O15
CONECT     HN17    1 N17
CONECT     HN20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     HN28    1 N28
CONECT     HC29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     HO33    1 O33
CONECT     HC35    1 C35
CONECT     HC36    1 C36
CONECT     HC37    1 C37
CONECT     HC38    1 C38
CONECT     HC39    1 C39
END   
HET    INZ             72
HETNAM     INZ 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CAR
HETNAM   2 INZ BONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONI
HETNAM   3 INZ C ACID
FORMUL      INZ    C27 H33 N3 O9

RESIDUE   IO3     28
CONECT      I1     1 C2
CONECT      I2     1 C4
CONECT      I3     1 C6
CONECT      O1     2 C5   H1
CONECT      O2     1 C9
CONECT      O3     2 C9   H2
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 I1   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 I2   C3   C5
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 I3   C1   C5
CONECT      C7     4 C1   C8   H4   H5
CONECT      C8     4 C7   C9   C10  H6
CONECT      C9     3 O2   O3   C8
CONECT      C10    4 C8   C11  H7   H8
CONECT      C11    4 C10  H9   H10  H11
CONECT      H1     1 O1
CONECT      H2     1 O3
CONECT      H3     1 C3
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
END   
HET    IO3             28
HETNAM     IO3 IOPHENOXIC ACID
FORMUL      IO3    C11 H11 I3 O3

RESIDUE   IOA     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  F22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      F22    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
END   
HET    IOA             34
HETNAM     IOA 4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAM
HETNAM   2 IOA IDE
FORMUL      IOA    C14 H12 F2 N2 O3 S1

RESIDUE   IOB     16
CONECT      CG     3 CD2  CD1  CB
CONECT      CD2    3 CG   CE2  HD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3 CD1  CZ   I
CONECT      CZ     3 CE2  CE1  HZ
CONECT      I      1 CE1
CONECT      O      2 CB   H
CONECT      CB     4 CG   O    HB2  HB1
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 O
CONECT      HB2    1 CB
CONECT      HB1    1 CB
END   
HET    IOB             16
HETNAM     IOB 3-IODO-BENZYL ALCOHOL
FORMUL      IOB    C7 H7 I1 O1

RESIDUE   IOC     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C16  C18  F23
CONECT      C18    3 C17  C19  F21
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C18
CONECT      F22    1 C16
CONECT      F23    1 C17
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H191    1 C19
CONECT     H201    1 C20
END   
HET    IOC             34
HETNAM     IOC 4-(AMINOSULFONYL)-N-[(2,3,4-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOC ZAMIDE
FORMUL      IOC    C14 H11 F3 N2 O3 S1

RESIDUE   IOD      1
END   
HET    IOD              1
HETNAM     IOD IODIDE ION
FORMUL      IOD    I1 1-

RESIDUE   IOE     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  F23
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19  F21
CONECT      F21    1 C20
CONECT      F22    1 C18
CONECT      F23    1 C16
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H171    1 C17
CONECT     H191    1 C19
END   
HET    IOE             34
HETNAM     IOE 4-(AMINOSULFONYL)-N-[(2,4,6-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOE ZAMIDE
FORMUL      IOE    C14 H11 F3 N2 O3 S1

RESIDUE   IOF     34
CONECT      C01    3 C02  C06 H011
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04  S11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 H091
CONECT      C10    4 N09  C15 H101 H102
CONECT      S11    4 C03  NP2  O13  O14
CONECT      NP2    3 S11 HP21 HP22
CONECT      O13    1 S11
CONECT      O14    1 S11
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  F21
CONECT      C18    3 C17  C19  F22
CONECT      C19    3 C18  C20  F23
CONECT      C20    3 C15  C19 H201
CONECT      F21    1 C17
CONECT      F22    1 C18
CONECT      F23    1 C19
CONECT     H011    1 C01
CONECT     H021    1 C02
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H091    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT     H161    1 C16
CONECT     H201    1 C20
END   
HET    IOF             34
HETNAM     IOF 4-(AMINOSULFONYL)-N-[(3,4,5-TRIFLUOROPHENYL)METHYL]-BEN
HETNAM   2 IOF ZAMIDE
FORMUL      IOF    C14 H11 F3 N2 O3 S1

RESIDUE   IOG     78
CONECT      C1     3 C2   C7   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  N12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    3 C15  C17  C24
CONECT      C17    3 C16  N18  C25
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O31
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C19  C23
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O31    2 C21  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C33  C35  C39
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N34  C38 H391 H392
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    IOG             78
HETNAM     IOG N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-[2-PHENYL
HETNAM   2 IOG -6-(2-PIPERIDIN-1-YLETHOXY)-1H-INDOL-3-YL]ACETAMIDE
FORMUL      IOG    C33 H39 N3 O3

RESIDUE   IOH     12
CONECT      CA     4 CB1  CB2  O    HA
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      O      2 CA   H
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      H      1 O
END   
HET    IOH             12
HETNAM     IOH 2-PROPANOL, ISOPROPANOL
FORMUL      IOH    C3 H8 O1

RESIDUE   IOK     56
CONECT      C1     3 C2   C7   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  N12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    3 C15  C17  C24
CONECT      C17    3 C16  N18  C25
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C19  C23
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    IOK             56
HETNAM     IOK N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL
HETNAM   2 IOK -1H-INDOL-3-YL)ACETAMIDE
FORMUL      IOK    C26 H26 N2 O2

RESIDUE   IOL     13
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   I1
CONECT      I1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    IOL             13
HETNAM     IOL 4-IODOPHENOL
FORMUL      IOL    C6 H5 I1 O1

RESIDUE   IOM     20
CONECT      NA     3 CA  HNA1 HNA2
CONECT      CA     4 NA   NB   NC   HCA
CONECT      NB     3 CA  HNB1 HNB2
CONECT      NC     3 CA   CB   CC
CONECT      CB     4 NC  HCB1 HCB2 HCB3
CONECT      CC     4 NC   CD  HCC1 HCC2
CONECT      CD     3 CC   O1   O2
CONECT      O1     1 CD
CONECT      O2     2 CD   HO2
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      HCA    1 CA
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCB3    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HO2    1 O2
END   
HET    IOM             20
HETNAM     IOM (DIAMINOMETHYL-METHYL-AMINO)-ACETIC ACID
FORMUL      IOM    C4 H11 N3 O2

RESIDUE   ION     39
CONECT      C1     4 C2   C12  H11  H12
CONECT      C2     4 C1   C3   C8   C9
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C2   C7   C10
CONECT      C9     4 C2   H91  H92  H93
CONECT      C10    3 C8   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13 H151 H152
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    ION             39
HETSYN     ION 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-
HETSYN   2 ION NAPHTHALENE
HETNAM     ION ARISTOLOCHENE
FORMUL      ION    C15 H24

RESIDUE   IOP     25
CONECT      C1'    3 O1   O2   C2'
CONECT      O1     1 C1'
CONECT      O2     2 C1'  HO2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C3  H3'1 H3'2
CONECT      N1     3 C2   C7A  HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C3'  C2   C3A
CONECT      C3A    3 C3   C4   C7A
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7A  H7
CONECT      C7A    3 N1   C3A  C7
CONECT      HO2    1 O2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    IOP             25
HETNAM     IOP INDOLYLPROPIONIC ACID
FORMUL      IOP    C11 H11 N1 O2

RESIDUE   IOS     21
CONECT      O1     2 C2   S
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   C2   HA
CONECT      C2     3 O1   C1   C3
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C3   C7
CONECT      S      4 O1   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    HB
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HB     1 O4
END   
HET    IOS             21
HETNAM     IOS 3-SULFOOXY-1H-INDOLE
FORMUL      IOS    C8 H7 N1 O4 S1

RESIDUE   IOT     66
CONECT      PA     4 O1A  O2A  O5'  OX2
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 CW   NX  HCX1 HCX2
CONECT      CW     3 CX   OX1  OX2
CONECT      OX1    1 CW
CONECT      OX2    2 PA   CW
CONECT      NX     3 CX   CA   HNX
CONECT      CA     4 NX   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    OX3
CONECT      O      1 C
CONECT      OX3    2 C    HX3
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT      HNX    1 NX
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HX3    1 OX3
END   
HET    IOT             66
HETNAM     IOT ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE 
HETNAM   2 IOT ESTER
FORMUL      IOT    C18 H28 N9 O10 P1

RESIDUE   IOX     19
CONECT      C      4 S    C1   H    HA
CONECT      S      4 C    O1S  O2S  O3S
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1S    2 S   HO1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO1S    1 O1S
END   
HET    IOX             19
HETNAM     IOX phenylmethanesulfonic acid
FORMUL      IOX    C7 H8 O3 S1

RESIDUE   IOY     23
CONECT      CG     3 CD1  CD2  CB
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  I1   CE2
CONECT      I1     1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      CA     4 CB   N    C    HA
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 OXT
CONECT      HA     1 CA
END   
HET    IOY             23
HETSYN     IOY 4-IODOPHENYLALANINE
HETNAM     IOY P-IODO-D-PHENYLALANINE
FORMUL      IOY    C9 H10 I1 N1 O2

RESIDUE   IP0     22
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C7     4 C8   C9   C2   H7
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O1
CONECT      O1     2 C1   HO1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    IP0             22
HETNAM     IP0 2-(1-methylethyl)phenol
FORMUL      IP0    C9 H12 O1

RESIDUE   IP1     45
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C7  H42A  H41
CONECT      C7     4 C4   C10  H72  H71
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H142 H141
CONECT      O15    1 C10
CONECT      C16    4 C12  S17  N29  H16
CONECT      S17    2 C16  C32
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C16  C30
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 S17  C30  C33  C37
CONECT      C33    4 C32 H333 H332 H331
CONECT      C37    4 C32 H373 H372 H371
CONECT      O42    2 C31  H42
CONECT      O43    1 C31
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT     H42A    1 C4
CONECT      H41    1 C4
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H142    1 N14
CONECT     H141    1 N14
CONECT      H16    1 C16
CONECT      H19    1 O19
CONECT      H30    1 C30
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H42    1 O42
END   
HET    IP1             45
HETNAM     IP1 ISOPENICILLIN N
FORMUL      IP1    C14 H21 N3 O6 S1

RESIDUE   IP2     34
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   P4
CONECT      O5     2 C5   P5
CONECT      O6     2 C6   HO6
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    1 P4
CONECT      O42    2 P4  HO42
CONECT      O43    2 P4  HO43
CONECT      P5     4 O5   O51  O52  O53
CONECT      O51    1 P5
CONECT      O52    2 P5  HO52
CONECT      O53    2 P5  HO53
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT     HO42    1 O42
xxCONECT     HO43    1 O43
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
END   
HET    IP2             34
HETNAM     IP2 D-MYO-INOSITOL-4,5-BISPHOSPHATE
FORMUL      IP2    C6 H14 O12 P2

RESIDUE   IP3     18
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      O1     2 C1   HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO1    1 O1
END   
HET    IP3             18
HETNAM     IP3 1-HYDROXY-3-METHYLBUTANE
FORMUL      IP3    C5 H12 O1

RESIDUE   IP4     22
CONECT      N1     3 C2   C5   CM1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N1   C4   CM2  CM3
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    IP4             22
HETNAM     IP4 1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE
FORMUL      IP4    C7 H13 N1 O1

RESIDUE   IP5     49
CONECT      O16    2 C6  HO16
CONECT      C6     4 O16  C1   C5   H6
CONECT      C1     4 C6   O11  C2   H1
CONECT      O11    2 C1   P1
CONECT      P1     4 O11  O41  O31  O21
CONECT      O41    2 P1  HO41
CONECT      O31    2 P1  HO31
CONECT      O21    1 P1
CONECT      C5     4 C6   O15  C4   H5
CONECT      O15    2 C5   P5
CONECT      P5     4 O15  O45  O35  O25
CONECT      O45    2 P5  HO45
CONECT      O35    2 P5  HO35
CONECT      O25    1 P5
CONECT      C4     4 C5   O14  C3   H4
CONECT      O14    2 C4   P4
CONECT      P4     4 O14  O44  O34  O24
CONECT      O44    2 P4  HO44
CONECT      O34    2 P4  HO34
CONECT      O24    1 P4
CONECT      C3     4 C4   O13  C2   H3
CONECT      O13    2 C3   P3
CONECT      P3     4 O13  O43  O33  O23
CONECT      O43    2 P3  HO43
CONECT      O33    1 P3
CONECT      O23    2 P3  HO23
CONECT      C2     4 C1   C3   O12  H2
CONECT      O12    2 C2   P2
CONECT      P2     4 O12  O22  O32  O42
CONECT      O22    2 P2  HO22
CONECT      O32    1 P2
CONECT      O42    2 P2  HO42
CONECT     HO16    1 O16
CONECT      H6     1 C6
CONECT      H1     1 C1
xxCONECT     HO41    1 O41
xxCONECT     HO31    1 O31
CONECT      H5     1 C5
xxCONECT     HO45    1 O45
xxCONECT     HO35    1 O35
CONECT      H4     1 C4
xxCONECT     HO44    1 O44
xxCONECT     HO34    1 O34
CONECT      H3     1 C3
xxCONECT     HO43    1 O43
xxCONECT     HO23    1 O23
CONECT      H2     1 C2
xxCONECT     HO22    1 O22
xxCONECT     HO42    1 O42
END   
HET    IP5             49
HETSYN     IP5 D-MYO-INS(1,2,3,4,5)P5
HETNAM     IP5 (1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENT
HETNAM   2 IP5 AYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]
FORMUL      IP5    C6 H17 O21 P5

RESIDUE   IP6     42
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  H21
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C19  N22  C24
CONECT      C24    3 C16  C23  H24
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT      H24    1 C24
END   
HET    IP6             42
HETNAM     IP6 N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
FORMUL      IP6    C20 H18 N4

RESIDUE   IP7     55
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   C7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  O16
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C24    3 C12  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C31
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  H29
CONECT      N30    3 C29  C31 HN30
CONECT      C31    3 C27  N30  C32
CONECT      C32    3 C24  C31  H32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT      H32    1 C32
END   
HET    IP7             55
HETNAM     IP7 N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]P
HETNAM   2 IP7 YRIDINE-2,3-DIAMINE
FORMUL      IP7    C26 H23 N5 O1

RESIDUE   IP8     21
CONECT      O      1 P1
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P1
CONECT      P1     4 O    O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 P1   HO2
CONECT      C3     3 C2   C4   C5
CONECT      O3     2 P1   HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C3   H5   H5A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
END   
HET    IP8             21
HETSYN     IP8 3-methylbut-3-en-1-yl dihydrogen phosphate
HETNAM     IP8 Isopentenyl phosphate
FORMUL      IP8    C5 H11 O4 P1

RESIDUE   IP9    101
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1   C7
CONECT      P3     4 O3   O4P  O5P  O6P
CONECT      O4P    1 P3
CONECT      O5P    2 P3  HO5P
CONECT      O6P    2 P3  HO6P
CONECT      P4     4 O4   O7P  O8P  O9P
CONECT      O7P    2 P4  HO7P
CONECT      O8P    2 P4  HO8P
CONECT      O9P    1 P4
CONECT      P5     4 O5   OPF  OPG  OPH
CONECT      OPF    2 P5  HOP1
CONECT      OPG    1 P5
CONECT      OPH    2 P5  HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT     HO2P    1 O2P
CONECT      C7     4 O3P  C8   H16  H17
xxCONECT     HO5P    1 O5P
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT     HO8P    1 O8P
xxCONECT     HOP1    1 OPF
xxCONECT     HOP3    1 OPH
CONECT      C8     4 C7   C9   O19  H20
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      C9     4 C8   O20  H18  H19
CONECT      O19    2 C8   C10
CONECT      O20    2 C9   C11
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      C10    3 O19  O21  C12
CONECT      C11    3 O20  C13  O22
CONECT      O21    1 C10
CONECT      C12    4 C10  C14  H21  H22
CONECT      C13    4 C11  C15  H23  H24
CONECT      O22    1 C11
CONECT      H20    1 C8
CONECT      C14    4 C12  H25  H26  C16
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      C15    4 C13  H27  H28  C17
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      C16    4 C14  H29  C18  H30
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      C17    4 C15  H31  H32  C19
CONECT      H29    1 C16
CONECT      C18    4 C16  C20  H33  H34
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      C19    4 C17  H35  C21  H36
CONECT      C20    4 C18  C22  H37  H38
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      C21    4 C19  H39  H40  C23
CONECT      H36    1 C19
CONECT      C22    4 C20  H41  H42  C24
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      C23    4 C21  C25  H43  H44
CONECT      H41    1 C22
CONECT      H42    1 C22
CONECT      C24    4 C22  H45  H46  H47
CONECT      C25    4 C23  H48  H49  H50
CONECT      H43    1 C23
CONECT      H44    1 C23
CONECT      H45    1 C24
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C25
END   
HET    IP9            101
HETSYN     IP9 L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dio
HETSYN   2 IP9 ctanoyl; [(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tr
HETSYN   3 IP9 iphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-o
HETSYN   4 IP9 ctanoyloxy-propyl] octanoate
HETNAM     IP9 (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-
HETNAM   2 IP9 tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]ox
HETNAM   3 IP9 y}propane-1,2-diyl dioctanoate
FORMUL      IP9    C25 H50 O22 P4

RESIDUE   IPA     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    IPA             12
HETSYN     IPA 2-PROPANOL
HETNAM     IPA ISOPROPYL ALCOHOL
FORMUL      IPA    C3 H8 O1

RESIDUE   IPB     25
CONECT      C4     3 C5   C3   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   O
CONECT      C8     4 C4   C9   C10  H8
CONECT      C7     4 C1   H73  H72  H71
CONECT      O      2 C3   H
CONECT      C9     4 C8   H93  H92  H91
CONECT      C10    4 C8  H103 H102 H101
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H      1 O
CONECT      H93    1 C9
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
END   
HET    IPB             25
HETNAM     IPB 5-METHYL-2-(1-METHYLETHYL)PHENOL
FORMUL      IPB    C10 H14 O1

RESIDUE   IPC     48
CONECT      N1     3 C2   C5   C14
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 N1   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    3 N1   C15  C18
CONECT      C15    3 C14  S16  C19
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C18  C22
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C15  O20  O21
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      C22    3 C17  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    IPC             48
HETNAM     IPC 3-[ISOPROPYL(4-METHYLBENZOYL)AMINO]-5-PHENYLTHIOPHENE-2
HETNAM   2 IPC -CARBOXYLIC ACID
FORMUL      IPC    C22 H21 N1 O3 S1

RESIDUE   IPD     27
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      P1     4 O1   O7   O8   O9
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      O9     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    IPD             27
HETNAM     IPD D-MYO-INOSITOL-1-PHOSPHATE
FORMUL      IPD    C6 H11 O9 P1 2-

RESIDUE   IPE     26
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   PA
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   H41  H42
CONECT      C5     4 C3   H51  H52  H53
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    IPE             26
HETSYN     IPE ISOPENTENYL PYROPHOSPHATE
HETNAM     IPE 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE
FORMUL      IPE    C5 H12 O7 P2

RESIDUE   IPF    130
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     4 C1   H21 H22A H23A
CONECT      N1     3 C1   C3   HN1
CONECT      C3     4 N1   C4   C13  H3
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   N2   H6
CONECT      N2     3 C6   C7   HN2
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C5   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C3   O13  N3
CONECT      O13    1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    4 N3   C15  C18  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C14  O18  N4
CONECT      O18    1 C18
CONECT      N4     3 C18  C19  HN4
CONECT      C19    4 N4   C20  C27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C19  O27  C32  H1
CONECT      O27    2 C27  H27
CONECT      N5     3 C28  C31  C37
CONECT      C28    4 N5   C29  C32  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N5   C30 H311 H312
CONECT      C32    4 C27  C28  O32  H32
CONECT      O32    2 C32  H2
CONECT      N6     3 C33  C48  HN6
CONECT      C33    4 N6   C34  C37  H33
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 N5   C33  O37
CONECT      O37    1 C37
CONECT      N7     3 C38  C49  HN7
CONECT      C38    4 N7   C39  C48  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    3 C39  C41  C43
CONECT      C41    3 C40  N8   H41
CONECT      N8     3 C41  C42  HN8
CONECT      C42    3 N8   C43  C47
CONECT      C43    3 C40  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      C48    3 N6   C38  O48
CONECT      O48    1 C48
CONECT      C49    3 N7   O49  C50
CONECT      O49    1 C49
CONECT      C50    4 C49 H501 H502 H503
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H1     1 C27
CONECT      H27    1 O27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H2     1 O32
CONECT      HN6    1 N6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HN7    1 N7
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT      HN8    1 N8
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    IPF            130
HETNAM     IPF N-ACETYLTRYPTOPHYL-N~1~-{3-[1-(N-ACETYLTRYPTOPHYLVALYL)
HETNAM   2 IPF PYRROLIDIN-2-YL]-1-BENZYL-2,3-DIHYDROXYPROPYL}VALINAMID
HETNAM   3 IPF E
FORMUL      IPF    C50 H64 N8 O8

RESIDUE   IPG     19
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    CG1  CG2  HCN
CONECT      CG1    4 CN  HG11 HG12 HG13
CONECT      CG2    4 CN  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HCN    1 CN
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    IPG             19
HETNAM     IPG N-ISOPROPYL GLYCINE
FORMUL      IPG    C5 H11 N1 O2

RESIDUE   IPH     13
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    IPH             13
HETNAM     IPH PHENOL
FORMUL      IPH    C6 H6 O1

RESIDUE   IPI     22
CONECT      P      4 O1   O2   C5   OXT
CONECT      O1     2 P    H1
CONECT      O2     1 P
CONECT      C5     4 P    C4  H51C H52C
CONECT      C4     4 C5   C2  H41C H42C
CONECT      C2     4 C4   C3   C1   HA
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      OXT    2 P    HXT
xxCONECT      HXT    1 OXT
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      HA     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H1     1 O1
END   
HET    IPI             22
HETSYN     IPI isoamylphosphonic acid
HETNAM     IPI 3-methylbutylphosphonic acid
FORMUL      IPI    C5 H13 O3 P1

RESIDUE   IPK     58
CONECT      OAA    1 CAX
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAB  CAG  HAD
CONECT      CAF    3 CAC  CAZ  HAF
CONECT      CAG    3 CAD  CAZ  HAG
CONECT      CAH    3 CAJ  CAY  HAH
CONECT      CAI    3 CAK  CAY  HAI
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAN    4 CAP  CBE  HAN HANA
CONECT      CAO    4 CAQ  CBE  HAO HAOA
CONECT      CAP    4 CAN  NBF  HAP HAPA
CONECT      CAQ    4 CAO  NBF  HAQ HAQA
CONECT      CAR    4 SAW  CAY  HAR HARA
CONECT      CAS    4 CAZ  CBE  HAS HASA
CONECT      SAW    2 CAR  C21
CONECT      CAX    3 OAA  CBA  NBF
CONECT      CAY    3 CAH  CAI  CAR
CONECT      CAZ    3 CAF  CAG  CAS
CONECT      CBA    3 CAJ  CAK  CAX
CONECT      CBE    4 CAN  CAO  CAS  HBE
CONECT      NBF    3 CAP  CAQ  CAX
CONECT      C21    3 SAW  N2   N3
CONECT      C22    3 N2   C23  C24
CONECT      N2     3 C21  C22  H23
CONECT      N3     2 C21  C23
CONECT      C23    3 C22  N3   C25
CONECT      N4     2 C24  C26
CONECT      C24    3 C22  N4   H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 N4   C25  H26
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HBE    1 CBE
CONECT      H23    1 N2
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    IPK             58
HETNAM     IPK 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl
HETNAM   2 IPK )-3H-imidazo[4,5-c]pyridine
FORMUL      IPK    C26 H26 N4 O1 S1

RESIDUE   IPL     31
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C9   C3'
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C1'    4 C2'  O4P H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C3   C2' H3'1 H3'2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C1'  P
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    IPL             31
HETNAM     IPL INDOLE-3-PROPANOL PHOSPHATE
FORMUL      IPL    C11 H14 N1 O4 P1

RESIDUE   IPM     24
CONECT      C1     3 C2   O2   O3
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     3 C3   O4   O5
CONECT      C5     4 C3   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      O1     2 C2   HO1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    IPM             24
HETNAM     IPM 3-ISOPROPYLMALIC ACID
FORMUL      IPM    C7 H12 O5

RESIDUE   IPN     34
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  O2'
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   I5
CONECT      I5     1 C5
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO2'    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    IPN             34
HETNAM     IPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-5-IODOURACIL
FORMUL      IPN    C10 H14 I1 N4 O5 1+

RESIDUE   IPO     25
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   I4   C5
CONECT      I4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' HN21 HN22
CONECT      C3'    3 C2'  O3'  N4'
CONECT      O3'    1 C3'
CONECT      N4'    3 C3'  O4'  HN4
CONECT      O4'    2 N4'  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HN4    1 N4'
CONECT      HO4    1 O4'
END   
HET    IPO             25
HETNAM     IPO PARA-IODO-D-PHENYLALANINE HYDROXAMIC ACID
FORMUL      IPO    C9 H11 I1 N2 O2

RESIDUE   IPP     26
CONECT      P      4 O1P  O2P  C    H
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      C      4 P    N    H1   H2
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  I    C5'
CONECT      I      1 C4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H      1 P
xxCONECT     HOP1    1 O1P
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HN     1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    IPP             26
HETNAM     IPP (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID
FORMUL      IPP    C9 H11 I1 N1 O3 P1

RESIDUE   IPR     28
CONECT      P11    4 O14  O12  O13  O10
CONECT      O14    2 P11  H14
CONECT      O12    2 P11  H12
CONECT      O13    1 P11
CONECT      O10    2 P11  P7
CONECT      P7     4 O10  O8   O9   O6
CONECT      O8     2 P7   HO8
CONECT      O9     1 P7
CONECT      O6     2 P7   C5
CONECT      C5     4 O6   C4  HC51 HC52
CONECT      C4     4 C5   C2  HC41 HC42
CONECT      C2     4 C4   C1   C3   HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C3     4 C2  HC31 HC32 HC33
xxCONECT      H14    1 O14
xxCONECT      H12    1 O12
xxCONECT      HO8    1 O8
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
END   
HET    IPR             28
HETNAM     IPR ISOPENTYL PYROPHOSPHATE
FORMUL      IPR    C5 H14 O7 P2

RESIDUE   IPS      6
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     2 P    HO4
xxCONECT      HO4    1 O4
END   
HET    IPS              6
HETNAM     IPS INORGANIC PHOSPHATE GROUP
FORMUL      IPS    H1 O4 P1 2-

RESIDUE   IPT     33
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      S1     2 C1   C1'
CONECT      C1'    4 S1   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    IPT             33
HETSYN     IPT 1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE
HETNAM     IPT ISOPROPYL-1-BETA-D-THIOGALACTOSIDE
FORMUL      IPT    C9 H18 O5 S1

RESIDUE   IPU     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   S    H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C      3 S    N1   N2
CONECT      S      2 C2   C
CONECT      N1     2 C    HN1
CONECT      N2     3 C   HN21 HN22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    IPU             17
HETNAM     IPU S-ISOPROPYL-ISOTHIOUREA
FORMUL      IPU    C4 H10 N2 S1

RESIDUE   IPX     49
CONECT      C1     4 N14  C15  C18  H1
CONECT      C2     3 C3   C4   C10
CONECT      C3     3 C2   C5   N8
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   F11
CONECT      C7     3 C5   C6   H7
CONECT      N8     3 C3   C9   HN8
CONECT      C9     3 N8   C10  C12
CONECT      C10    3 C2   C9   H10
CONECT      F11    1 C6
CONECT      C12    3 C9   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C1   C12 HN14
CONECT      C15    4 C1   C16  H15 H15A
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  C22
CONECT      C18    4 C1   C17  C23  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 C18  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 O28
END   
HET    IPX             49
HETNAM     IPX 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-
HETNAM   2 IPX 2,3-dihydro-1H-inden-1-yl]butanoic acid
FORMUL      IPX    C22 H21 F1 N2 O3

RESIDUE   IPY     89
CONECT      C      3 C2   C32  N8
CONECT      C1     3 C6   C10  H1
CONECT      C2     3 C    N    H2
CONECT      C3     4 N    H31 H32A  H33
CONECT      C4     3 C5   C32  N
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C1   C8   N1
CONECT      C8     3 C6   N3   H8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   C11  N3
CONECT      C11    3 C10  O2   N4
CONECT      C12    3 C13  C14  N4
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  C23  N5
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N7  H201 H202
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C23    3 C16  O3   N11
CONECT      C24    3 C25  O4   N8
CONECT      C25    3 C24  N9   N10
CONECT      C26    3 C27  N10  H26
CONECT      C27    3 C26  N9   H27
CONECT      C28    4 N9  H281 H282 H283
CONECT      C29    4 C30  N11 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O5   N6
CONECT      C32    3 C    C4   H32
CONECT      O1     1 C5
CONECT      O2     1 C11
CONECT      O3     1 C23
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      N      3 C2   C3   C4
CONECT      N1     3 C5   C6   HN1
CONECT      N3     3 C8   C9   C10
CONECT      N4     3 C11  C12  HN4
CONECT      N5     3 C14  C15  C16
CONECT      N6     3 C18  C31  HN6
CONECT      N7     4 C20  C21  C22  HN7
CONECT      N8     3 C    C24  HN8
CONECT      N9     3 C25  C27  C28
CONECT      N10    2 C25  C26
CONECT      N11    3 C23  C29  H11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 N11
END   
HET    IPY             89
HETSYN     IPY IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYL
HETSYN   2 IPY AMINO PROPYLAMIDE
HETNAM     IPY IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      IPY    C31 H42 N11 O5 1+

RESIDUE   IPZ     23
CONECT      C9     4 C8   H91  H92  H93
CONECT      C8     4 C9   C10  C2   H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C2     3 C8   N1   C3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   O7
CONECT      O7     2 C3   C11
CONECT      C11    4 O7  H111 H112 H113
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    IPZ             23
HETSYN     IPZ 2-METHOXY-3-ISOPROPYLPYRAZINE
HETNAM     IPZ 2-ISOPROPYL-3-METHOXYPYRAZINE
FORMUL      IPZ    C8 H12 N2 O1

RESIDUE   IQ0     18
CONECT      C19    3 O5   C18  OXT
CONECT      O5     1 C19
CONECT      C18    4 C19  C20  C17  H18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C17    4 C18  C22 H171 H172
CONECT      OXT    2 C19  HXT
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HXT    1 OXT
END   
HET    IQ0             18
HETNAM     IQ0 cyclopentanecarboxylic acid
FORMUL      IQ0    C6 H10 O2

RESIDUE   IQ1     45
CONECT      C25    4 C22 H251 H252 H253
CONECT      C22    4 C25  C23  C24  C2
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C2     3 C22  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     3 C2   C5   H1
CONECT      C5     3 N1   C6   C4
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C4     3 N3   C5   C12
CONECT      C12    3 C4   C13  C21
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C21    3 C12  C20  H21
CONECT      C20    3 C15  C21  C19
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H1     1 N1
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    IQ1             45
HETNAM     IQ1 3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINO
HETNAM   2 IQ1 LINE
FORMUL      IQ1    C21 H20 N4

RESIDUE   IQ6     42
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C7   H2
CONECT      C3     3 C8   C11  H3
CONECT      C4     3 C8   C12  H4
CONECT      C5     3 C1   N19  H5
CONECT      C6     3 C9   N21  H6
CONECT      C7     3 C2   C9   C10
CONECT      C8     3 C3   C4   C9
CONECT      C9     3 C6   C7   C8
CONECT      C10    3 C7   N19  N21
CONECT      C11    3 C3   N20  N22
CONECT      C12    3 C4   N20  CL1
CONECT      C13    4 C14  C15  H7   H8
CONECT      C14    4 C13  C16  H9   H10
CONECT      C15    4 C13  C17  H11  H12
CONECT      C16    4 C14  C18  H13  H14
CONECT      C17    4 C15  C18  H15  H16
CONECT      C18    4 C16  C17  N22  H17
CONECT      N19    2 C5   C10
CONECT      N20    2 C11  C12
CONECT      N21    3 C6   C10  H18
CONECT      N22    3 C11  C18  H19
CONECT      CL1    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C13
CONECT      H8     1 C13
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 N21
CONECT      H19    1 N22
END   
HET    IQ6             42
HETNAM     IQ6 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)
HETNAM   2 IQ6 pyridin-2-amine
FORMUL      IQ6    C18 H19 Cl1 N4

RESIDUE   IQA     34
CONECT      O21    2 C20  H21
CONECT      C20    3 O21  O22  C18
CONECT      O22    1 C20
CONECT      C18    4 C20  C5  H181 H182
CONECT      C5     3 C18  C8   C6
CONECT      C8     3 C5   N11  N9
CONECT      N11    3 C8   C10  H11
CONECT      C10    3 N11  O19  C12
CONECT      O19    1 C10
CONECT      C12    3 C10  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  N9
CONECT      N9     3 C8   C13  C7
CONECT      C7     3 N9   C6   C3
CONECT      C6     3 C5   C7   C4
CONECT      C4     3 C6   C1   H4
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C7   C2   H3
CONECT      H21    1 O21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 N11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    IQA             34
HETNAM     IQA (5-OXO-5,6-DIHYDRO-INDOLO[1,2-A]QUINAZOLIN-7-YL)-ACETIC
HETNAM   2 IQA  ACID
FORMUL      IQA    C17 H12 N2 O3

RESIDUE   IQB     47
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  HN1
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4'  C6' H5'1 H5'2
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C1'    3 C7'  C2B  C6B
CONECT      C2B    3 C1'  C3B  H2'
CONECT      C3B    3 C2B  C4'  H3'
CONECT      C4'    3 C3B BR4'  C5B
CONECT     BR4'    1 C4'
CONECT      C5B    3 C4'  C6B  H5'
CONECT      C6B    3 C1'  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H2'    1 C2B
CONECT      H3'    1 C3B
CONECT      H5'    1 C5B
CONECT      H6B    1 C6B
END   
HET    IQB             47
HETSYN     IQB H-89
HETNAM     IQB N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFON
HETNAM   2 IQB AMIDE
FORMUL      IQB    C20 H20 Br1 N3 O2 S1

RESIDUE   IQK     56
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 S1   C6   HN1
CONECT      O1     2 C1   C2
CONECT      S1     4 N1   C5   O5   O6
CONECT      C2     3 O1   C3   C24
CONECT      N2     3 S2   C13  HN2
CONECT      O2     2 C17  C18
CONECT      S2     4 N2   O3   O4   C14
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 S2
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 S2
CONECT      C5     3 S1   C4   C23
CONECT      O5     1 S1
CONECT      C6     3 N1   C7   C22
CONECT      O6     1 S1
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 N2   C12  C21
CONECT      C14    3 S2   C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O2   C16  C19
CONECT      C18    4 O2   H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C6   C21  H22
CONECT      C23    3 C5   C24  H23
CONECT      C24    3 C2   C23  H24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    IQK             56
HETNAM     IQK N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamid
HETNAM   2 IQK e)
FORMUL      IQK    C24 H22 N2 O6 S2

RESIDUE   IQO     71
CONECT      C4     3 C3   N5   C9
CONECT      C6     3 C7   C3   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C13    4 N5   C12  C14  H13
CONECT      C15    4 C14  N42  H15 H15A
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    3 N23  C25  C36
CONECT      C28    3 C27  C29  H28
CONECT      C1     3 N2   N5   O10
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 C4   C6   N2
CONECT      N5     3 C4   C13  C1
CONECT      C9     3 C4   C8   H9
CONECT      O10    1 C1
CONECT      C11    4 C12  N42  H11 H11A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C16    4 C17  N42  H16 H16A
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N23    2 C24  C32
CONECT      C25    3 C20  C24  N26
CONECT      N26    2 C25  C27
CONECT      C27    3 C28  N26  C32
CONECT      C29    3 C28  C30  N34
CONECT      C30    3 C29  C31  N35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 N23  C27  C31
CONECT      C33    3 N34  N35  H33
CONECT      N34    3 C29  C33 HN34
CONECT      N35    2 C30  C33
CONECT      C36    3 C24  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      N42    3 C15  C11  C16
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     HN34    1 N34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    IQO             71
HETSYN     IQO 1-{1-[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)benz
HETSYN   2 IQO yl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
HETNAM     IQO 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benz
HETNAM   2 IQO yl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
FORMUL      IQO    C34 H29 N7 O1

RESIDUE   IQP     37
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  C6'
CONECT      C2'    4 N1'  CM2  C3'  H2'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4'  C6' H5'1 H5'2
CONECT      C6'    4 N1'  C5' H6'1 H6'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    IQP             37
HETSYN     IQP H-7
HETNAM     IQP 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE
FORMUL      IQP    C14 H17 N3 O2 S1

RESIDUE   IQS     33
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  HN1
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  HN4
CONECT      C5'    4 N4' H5'1 H5'2 H5'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      HN4    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    IQS             33
HETSYN     IQS H-8
HETNAM     IQS N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
FORMUL      IQS    C12 H15 N3 O2 S1

RESIDUE   IQU     30
CONECT      C1     3 C2   C10  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      S      4 C1   O1   O2   N1'
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1'    3 S    C2'  H1'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3' H4'1 H4'2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1'    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    IQU             30
HETNAM     IQU N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE
FORMUL      IQU    C11 H13 N3 O2 S1

RESIDUE   IQX     44
CONECT      N1     2 C2   C3
CONECT      C2     3 N1   C4   F28
CONECT      C3     3 N1   C5   H3
CONECT      C4     3 C2   C6   N17
CONECT      C5     3 C3   C6   C7
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C5   C8   S11
CONECT      C8     3 C7   N9   C12
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   S11  N13
CONECT      S11    2 C7   C10
CONECT      C12    4 C8   H12 H12A H12B
CONECT      N13    3 C10  C14 HN13
CONECT      C14    3 N13  C15  O16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      O16    1 C14
CONECT      N17    3 C4   S18 HN17
CONECT      S18    4 N17  O19  O20  C21
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      C21    3 S18  C22  S23
CONECT      C22    3 C21  N25  C26
CONECT      S23    2 C21  C24
CONECT      C24    3 S23  N25  C27
CONECT      N25    2 C22  C24
CONECT      C26    4 C22  H26 H26A H26B
CONECT      C27    4 C24  H27 H27A H27B
CONECT      F28    1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN17    1 N17
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN13    1 N13
END   
HET    IQX             44
HETSYN     IQX N-[5-[5-[(2,4-dimethylthiazol-5-yl)sulfonylamino]-6-flu
HETSYN   2 IQX oro-3-pyridyl]-4-methyl-thiazol-2-yl]acetamide
HETNAM     IQX N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino
HETNAM   2 IQX }-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]aceta
HETNAM   3 IQX mide
FORMUL      IQX    C16 H16 F1 N5 O3 S3

RESIDUE   IQZ     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C3   C8   C13
CONECT      C10    4 C8   N11  C16  H10
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C9   C12  O29
CONECT      C16    4 C10  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 N11  C18 H191 H192
CONECT      O29    1 C13
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    IQZ             34
HETNAM     IQZ (12bS)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-
HETNAM   2 IQZ 7(6H)-one
FORMUL      IQZ    C15 H16 N2 O1

RESIDUE    IR      1
END   
HET    IR               1
HETNAM     IR  IRIDIUM ION
FORMUL      IR     Ir1 4+

RESIDUE   IR1     35
CONECT      O28    1 C27
CONECT      C27    3 O28  N26  C16
CONECT      N26    2 C27  N25
CONECT      N25    2 N26  C15
CONECT      C15    3 N25  N14  C16
CONECT      N14    2 C15  N13
CONECT      C16    3 C27  C15  C17
CONECT      C17    3 C16  C18  H1
CONECT      C18    3 C17  N13  C24
CONECT      N13    2 N14  C18
CONECT      C24    3 C18  C12  C23
CONECT      C12    3 C24  C11  N7
CONECT      C11    3 C12  C10  H2
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C10  C8   H4
CONECT      C8     3 C9   N7   H5
CONECT      C23    3 C24  N22  C6
CONECT      N22    2 C23  N7
CONECT      N7     3 C12  C8   N22
CONECT      C6     3 C23  C1   C5
CONECT      C1     3 C6   C2   H6
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C5   C3   H8
CONECT      C3     3 C4   C2   H9
CONECT      C2     3 C1   C3   H10
CONECT      H1     1 C17
CONECT      H2     1 C11
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C1
CONECT      H7     1 C5
CONECT      H8     1 C4
CONECT      H9     1 C3
CONECT      H10    1 C2
END   
HET    IR1             35
HETNAM     IR1 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-3H-pyrazolo[3,4
HETNAM   2 IR1 -c]pyridazin-3-one
FORMUL      IR1    C18 H10 N6 O1

RESIDUE   IR3      1
END   
HET    IR3              1
HETNAM     IR3 IRIDIUM (III) ION
FORMUL      IR3    Ir1 3+

RESIDUE   IR4     43
CONECT      O      1 C1
CONECT      C1     3 O    C    C2
CONECT      C      4 C1   H1   H2   H3
CONECT      C2     3 C1   N1   C3
CONECT      N1     3 C2   C10  C14
CONECT      C10    3 N1   C4   C11
CONECT      C4     3 C10  C5   C3
CONECT      C5     3 C4   N    C6
CONECT      N      2 C5   C9
CONECT      C9     3 N    C8   H4
CONECT      C8     3 C9   C7   H5
CONECT      C7     3 C8   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C3     3 C2   C4   H8
CONECT      C14    3 N1   C13  H9
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C13  C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      N2     3 C12  C18  C15
CONECT      C18    4 N2   C17  H12  H13
CONECT      C17    4 C18  O1   H14  H15
CONECT      O1     2 C17  C16
CONECT      C16    4 O1   C15  H16  H17
CONECT      C15    4 N2   C16  H18  H19
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C3
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C15
CONECT      H19    1 C15
END   
HET    IR4             43
HETNAM     IR4 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]et
HETNAM   2 IR4 hanone
FORMUL      IR4    C19 H19 N3 O2

RESIDUE   IR5     46
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O01  C03
CONECT      O01    1 C02
CONECT      C03    3 C02  C04  N1
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C13
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C06  C10  C12
CONECT      C12    4 C11  O02  H9   H10
CONECT      O02    2 C12  H11
CONECT      C13    3 C05  C14  N1
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O1   C22
CONECT      O1     2 C15  C16
CONECT      C16    3 O1   C17  C21
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C16  C20  H17
CONECT      C22    3 C15  C1   H18
CONECT      C1     3 C22  N1   H19
CONECT      N1     3 C03  C13  C1
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 O02
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C1
END   
HET    IR5             46
HETNAM     IR5 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}
HETNAM   2 IR5 ethanone
FORMUL      IR5    C23 H19 N1 O3

RESIDUE   IR6     48
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    3 C01  O01  C03
CONECT      O01    1 C02
CONECT      C03    3 C02  C04  N1
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  C13
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H5
CONECT      C08    3 C07  C09  H6
CONECT      C09    3 C08  C10  H7
CONECT      C10    3 C09  C11  H8
CONECT      C11    3 C06  C10  S
CONECT      S      4 C11  C12  O02  O03
CONECT      C12    4 S    H9   H10  H11
CONECT      O02    1 S
CONECT      O03    1 S
CONECT      C13    3 C05  C14  N1
CONECT      C14    3 C13  C15  H12
CONECT      C15    3 C14  O1   C22
CONECT      O1     2 C15  C16
CONECT      C16    3 O1   C17  C21
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C17  C19  H14
CONECT      C19    3 C18  C20  H15
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C16  C20  H17
CONECT      C22    3 C15  C1   H18
CONECT      C1     3 C22  N1   H19
CONECT      N1     3 C03  C13  C1
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C04
CONECT      H5     1 C07
CONECT      H6     1 C08
CONECT      H7     1 C09
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C22
CONECT      H19    1 C1
END   
HET    IR6             48
HETNAM     IR6 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl
HETNAM   2 IR6 }ethanone
FORMUL      IR6    C23 H19 N1 O4 S1

RESIDUE   IRA     22
CONECT      C1     3 C2   O1   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   BR1
CONECT      C5     3 C4   C7   H3
CONECT      O1     2 C1   C6
CONECT      C6     4 O1   H4   H5   H6
CONECT      BR1    1 C4
CONECT      C7     3 C1   C5   C9
CONECT      C8     3 O2   C9   O3
CONECT      O2     1 C8
CONECT      C9     4 C7   C8   H7   H8
CONECT      O3     2 C8   H9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 O3
END   
HET    IRA             22
HETNAM     IRA (5-bromo-2-methoxyphenyl)acetic acid
FORMUL      IRA    C9 H9 Br1 O3

RESIDUE   IRB     35
CONECT      OAA    1 CAO
CONECT      OAB    1 CAR
CONECT      OAC    2 NAL HOAC
CONECT      OAD    2 CAO HOAD
CONECT     BRAE    1 CAQ
CONECT      CAF    3 CAG  CAI  HAF
CONECT      CAG    3 CAF  CAQ  HAG
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAI    3 CAF  CAW  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAP  CAX  HAK
CONECT      NAL    2 OAC  CAT
CONECT      NAM    3 CAR  CAY HNAM
CONECT      NAN    3 CAS  CAV HNAN
CONECT      CAO    3 OAA  OAD  CAP
CONECT      CAP    3 CAH  CAK  CAO
CONECT      CAQ    3BRAE  CAG  CAY
CONECT      CAR    3 OAB  NAM  CAU
CONECT      CAS    3 NAN  CAT  CAU
CONECT      CAT    3 NAL  CAS  CAX
CONECT      CAU    3 CAR  CAS  CAW
CONECT      CAV    3 CAJ  NAN  CAX
CONECT      CAW    3 CAI  CAU  CAY
CONECT      CAX    3 CAK  CAT  CAV
CONECT      CAY    3 NAM  CAQ  CAW
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAM    1 NAM
CONECT     HNAN    1 NAN
CONECT     HOAD    1 OAD
END   
HET    IRB             35
HETSYN     IRB Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(h
HETSYN   2 IRB ydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxyli
HETSYN   3 IRB c acid
HETNAM     IRB (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetr
HETNAM   2 IRB ahydro-2,3'-biindole-5-carboxylic acid
FORMUL      IRB    C17 H10 Br1 N3 O4

RESIDUE   IRC    102
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C2P  CI1
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3B HO7A
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3B HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      CI1    3 S1P  OI1  CI2
CONECT      OI1    1 CI1
CONECT      CI2    4 CI1  OI2  CI3  HI2
CONECT      OI2    2 CI2 HOI2
CONECT      CI3    4 CI2  CI4  HI3 HI3A
CONECT      CI4    4 CI3  CI5  CI6  HI4
CONECT      CI5    4 CI4  HI5 HI5A HI5B
CONECT      CI6    4 CI4  HI6 HI6A HI6B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT      HI2    1 CI2
CONECT     HOI2    1 OI2
CONECT      HI3    1 CI3
CONECT     HI3A    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT     HI5A    1 CI5
CONECT     HI5B    1 CI5
CONECT      HI6    1 CI6
CONECT     HI6A    1 CI6
CONECT     HI6B    1 CI6
END   
HET    IRC            102
HETSYN     IRC (R)-2-hydroxy-4-methylpentanoyl-CoA
HETNAM     IRC S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)
HETNAM   2 IRC -4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-p
HETNAM   3 IRC hosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dime
HETNAM   4 IRC thyl-butanoyl]amino]propanoylamino]ethyl] (2R)-2-hydrox
HETNAM   5 IRC y-4-methyl-pentanethioate
FORMUL      IRC    C27 H46 N7 O18 P3 S1

RESIDUE   IRE     55
CONECT      CAO    4 CAL  NBE HAO1 HAO2
CONECT      CAL    4 CAO  OAU HAL1 HAL2
CONECT      OAU    2 CAL  CAM
CONECT      CAM    4 OAU  CAP HAM1 HAM2
CONECT      CAP    4 CAM  NBE HAP1 HAP2
CONECT      NBE    3 CAO  CAP  CAN
CONECT      CAN    4 NBE  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  OAV HAK1 HAK2
CONECT      OAV    2 CAK  CBA
CONECT      CBA    3 OAV  CAZ  CAI
CONECT      CAZ    3 CBA  CAH  OAT
CONECT      CAH    3 CAZ  C4   HAH
CONECT      OAT    2 CAZ  CAA
CONECT      CAA    4 OAT HAA1 HAA2 HAA3
CONECT      CAI    3 CBA  C5   HAI
CONECT      C5     3 CAI  C4   C6
CONECT      C4     3 CAH  C5   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAS
CONECT      NAS    2 C6   CAY
CONECT      CAY    3 NAS  CAG  CAE
CONECT      CAG    3 CAY  CAX  HAG
CONECT      CAX    3 CAG  CL   CAW
CONECT      CL     1 CAX
CONECT      CAW    3 CAX  FAB  CAD
CONECT      FAB    1 CAW
CONECT      CAD    3 CAW  CAE  HAD
CONECT      CAE    3 CAY  CAD  HAE
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 CAI
CONECT      H3     1 N3
CONECT      H2     1 C2
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    IRE             55
HETNAM     IRE 3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3-MORPHOLIN-4-YL
HETNAM   2 IRE PROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE
FORMUL      IRE    C22 H24 Cl1 F1 N4 O3

RESIDUE   IRF     44
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C9   I8
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' H1'1 H1'2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HC
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      I8     1 C8
CONECT      O5'    2 C5'  H5'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT      HC     1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    IRF             44
HETSYN     IRF 8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)
HETNAM     IRF 1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G
HETNAM   2 IRF ]PTERIDIN-10(2H)-YL)-D-RIBITOL
FORMUL      IRF    C16 H17 I1 N4 O6

RESIDUE   IRG     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAP
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAI
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 N1   C5   NAN
CONECT      NAA    3 CAO HNAA HNAB
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAE    3 CAC  CAP  HAE
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 C5   CAG  HAH
CONECT      CAI    3 C4   CAO  HAI
CONECT      CAJ    4 CAK  CAU  HAJ HAJA
CONECT      CAK    4 CAJ  CAU  HAK HAKA
CONECT      NAN    3 C6   CAU HNAN
CONECT      CAO    3 NAA  CAG  CAI
CONECT      CAP    3 C2   CAE  CAF
CONECT      CAU    4 CAJ  CAK  NAN  HAU
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAU    1 CAU
END   
HET    IRG             37
HETNAM     IRG N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
FORMUL      IRG    C17 H16 N4

RESIDUE   IRI     25
CONECT      N1     4 IR  HN11 HN12 HN13
CONECT      N2     4 IR  HN21 HN22 HN23
CONECT      N3     4 IR  HN31 HN32 HN33
CONECT      N4     4 IR  HN41 HN42 HN43
CONECT      N5     4 IR  HN51 HN52 HN53
CONECT      N6     4 IR  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    IRI             25
HETNAM     IRI IRIDIUM HEXAMMINE ION
FORMUL      IRI    H18 Ir1 N6 3+

RESIDUE   IRL     78
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H3
CONECT      C7     4 C1   H4   H5   H6
CONECT      C8     4 C5   H7   H8   H9
CONECT      C9     3 C3   N10  O26
CONECT      N10    3 C9   C11  C25
CONECT      C11    4 N10  C12  C27  H10
CONECT      C12    4 C11  C13  H11  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C13  C17  H16
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C19  C23  H21
CONECT      C25    4 N10  H22  H23  H24
CONECT      O26    1 C9
CONECT      C27    3 C11  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H25
CONECT      C30    4 N29  C31  C32  H26
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  H27  H28
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 C33  N35  H29
CONECT      N35    3 C34  C36  H30
CONECT      C36    3 N35  C37  C38
CONECT      C37    3 C33  C36  C41
CONECT      C38    3 C36  C39  H31
CONECT      C39    3 C38  C40  H32
CONECT      C40    3 C39  C41  H33
CONECT      C41    3 C37  C40  H34
CONECT      O42    1 C31
CONECT      O43    2 C31  H35
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 N29
CONECT      H26    1 C30
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C34
CONECT      H30    1 N35
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C40
CONECT      H34    1 C41
CONECT      H35    1 O43
END   
HET    IRL             78
HETNAM     IRL (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl
HETNAM   2 IRL )(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propan
HETNAM   3 IRL oic acid (non-preferred name)
FORMUL      IRL    C36 H35 N3 O4

RESIDUE   IRN     31
CONECT      C5     3 C4   N1   H5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C5   C2   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O6   O7   O8
CONECT      O6     2 P    HO6
CONECT      O7     1 P
CONECT      O8     2 P    HO8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
END   
HET    IRN             31
HETNAM     IRN 1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole
FORMUL      IRN    C8 H13 N2 O7 P1

RESIDUE   IRO     15
CONECT      OAA    1 CAH
CONECT      CAH    3 OAA  OAD  CAI
CONECT      OAD    2 CAH  H1
CONECT      CAI    3 CAH  CAJ  NAF
CONECT      CAJ    3 CAI  I    CAL
CONECT      I      1 CAJ
CONECT      CAL    3 CAJ  OAC  NAG
CONECT      OAC    1 CAL
CONECT      NAG    3 CAL  CAK  H3
CONECT      CAK    3 NAG  OAB  NAF
CONECT      OAB    1 CAK
CONECT      NAF    3 CAI  CAK  H2
CONECT      H1     1 OAD
CONECT      H3     1 NAG
CONECT      H2     1 NAF
END   
HET    IRO             15
HETSYN     IRO 5-iodoorotic acid
HETNAM     IRO 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxy
HETNAM   2 IRO lic acid
FORMUL      IRO    C5 H3 I1 N2 O4

RESIDUE   IRP     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    HO1
CONECT      O2P    2 P    HO2
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN'4
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C4     3 C9   N3   C5
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C5     3 N7   C4   C6
xxCONECT      HO1    1 O1P
xxCONECT      HO2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN'4    1 N4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H1     1 N1
CONECT      H2     1 C2
END   
HET    IRP             38
HETNAM     IRP (1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DIDEOXY-1,4-IMINO-D-R
HETNAM   2 IRP IBITOL-5-PHOSPHATE
FORMUL      IRP    C11 H15 N4 O7 P1

RESIDUE   IRS     14
CONECT      N1     3 C1   H1   H9
CONECT      C1     4 N1   C2   H2   H3
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 C2   H7   H8
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N1
END   
HET    IRS             14
HETNAM     IRS 2-methylprop-2-en-1-amine
FORMUL      IRS    C4 H9 N1

RESIDUE   IS1     76
CONECT      CAM    3 CAI  CBE  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAN  HAJ
CONECT      CAN    3 CAJ  CBE  HAN
CONECT      CBE    3 CAM  CAN  CBC
CONECT      CBC    3 CBE  OAB  NBK
CONECT      OAB    1 CBC
CONECT      NBK    3 CBC  CAY  CAX
CONECT      CAY    4 NBK  CAW  HAY HAYA
CONECT      CAW    4 CAY  CBF  HAW HAWA
CONECT      CAX    4 NBK  CAV  HAX HAXA
CONECT      CAV    4 CAX  CBF  HAV HAVA
CONECT      CBF    4 CAW  CAV  CAU  HBF
CONECT      CAU    4 CBF  CAS  HAU HAUA
CONECT      CAS    4 CAU  CAR  HAS HASA
CONECT      CAR    4 CAS  CAT  HAR HARA
CONECT      CAT    4 CAR  NAZ  HAT HATA
CONECT      NAZ    3 CAT  CBB HNAZ
CONECT      CBB    3 NAZ  OAA  CAF
CONECT      OAA    1 CBB
CONECT      CAF    3 CBB  CAG  HAF
CONECT      CAG    3 CAF  CBD  HAG
CONECT      CBD    3 CAG  CAP  CAL
CONECT      CAP    3 CBD  NBL  HAP
CONECT      CAL    3 CBD  CAK  HAL
CONECT      CAK    3 CAL  CAO  HAK
CONECT      CAO    3 CAK  NBL  HAO
CONECT      NBL    3 CAP  CAO  C1'
CONECT      C1'    4 NBL  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBF    1 CBF
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAZ    1 NAZ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    IS1             76
HETSYN     IS1 3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxop
HETSYN   2 IS1 rop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyme
HETSYN   3 IS1 thyl)tetrahydrofuran-2-yl)pyridinium
HETNAM     IS1 3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]b
HETNAM   2 IS1 utyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridi
HETNAM   3 IS1 nium
FORMUL      IS1    C29 H38 N3 O6 1+

RESIDUE   IS2     27
CONECT      C1     3 C2   C6   C18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C4   C12  H11
CONECT      C12    3 N11  O13  P14
CONECT      O13    1 C12
CONECT      P14    4 C12  O15  O16  O17
CONECT      O15    2 P14  H15
CONECT      O16    2 P14  H16
CONECT      O17    1 P14
CONECT      C18    4 C1   C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
xxCONECT      H15    1 O15
xxCONECT      H16    1 O16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    IS2             27
HETSYN     IS2 ISO24
HETNAM     IS2 [(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID
FORMUL      IS2    C9 H12 N1 O4 P1

RESIDUE   IS3     28
CONECT      O      2 P1   P2
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P1
CONECT      P1     4 O    O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 P1   H10
CONECT      P2     4 O    O4   O5   S6
CONECT      C3     4 C2   C4   C5   H11
CONECT      O3     1 P1
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O4     1 P2
CONECT      C5     4 C3   H5   H5A  H12
CONECT      O5     2 P2   H13
CONECT      S6     2 P2   H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT      H10    1 O2
CONECT      H11    1 C3
CONECT      H12    1 C5
xxCONECT      H13    1 O5
CONECT      H14    1 S6
END   
HET    IS3             28
HETSYN     IS3 O-(3-methylbutyl) trihydrogen thiodiphosphate
HETNAM     IS3 Isopentenyl Diphosphate Beta-S
FORMUL      IS3    C5 H14 O6 P2 S1

RESIDUE   ISA     22
CONECT      I      1 CZ
CONECT      CZ     3 I    CE1  CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  C4
CONECT      C4     4 CG   C3   H41  H42
CONECT      C3     4 C4   S3   C2   H3
CONECT      S3     2 C3   HS3
CONECT      C2     3 C3   O3   O2
CONECT      O3     1 C2
CONECT      O2     2 C2   HO2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HS3    1 S3
CONECT      HO2    1 O2
END   
HET    ISA             22
HETSYN     ISA PD150606
HETNAM     ISA 3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
FORMUL      ISA    C9 H9 I1 O2 S1

RESIDUE   ISB     14
CONECT      CA     4 C    CB1  CB2  HCA
CONECT      C      3 CA   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      CB1    4 CA  HB11 HB12 HB13
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      HCA    1 CA
CONECT      HO2    1 O2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    ISB             14
HETNAM     ISB ISOBUTYRIC ACID
FORMUL      ISB    C4 H8 O2

RESIDUE   ISC     26
CONECT      C      3 C1   O1   O2
CONECT      C1     3 C    C2   C6
CONECT      O1     1 C
CONECT      C2     4 C1   C3   O3   H2
CONECT      O2     2 C    HO2
CONECT      C3     4 C2   C4   O3'  H3
CONECT      O3     2 C2   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 O1'  C2'  O2'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    3 C1'  C3'  O3'
CONECT      O2'    1 C1'
CONECT      C3'    3 C2'  H3' H3'A
CONECT      O3'    2 C3   C2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HO1'    1 O1'
CONECT      HO2    1 O2
END   
HET    ISC             26
HETSYN     ISC ISOCHORISMIC ACID
HETNAM     ISC (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,
HETNAM   2 ISC 3-diene-1-carboxylic acid
FORMUL      ISC    C10 H10 O6

RESIDUE   ISD     20
CONECT      O6     1 C5
CONECT      C5     3 O6   C4   O1
CONECT      C4     3 C5   O8   C3
CONECT      O8     2 C4   HO8
CONECT      C3     3 C4   O7   C2
CONECT      O7     2 C3   HO7
CONECT      O1     2 C5   C2
CONECT      C2     4 C3   O1   C9   H2
CONECT      C9     4 C2   O11  C13  H9
CONECT      O11    2 C9  HO11
CONECT      C13    4 C9   O14 H131 H132
CONECT      O14    2 C13 HO14
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT     HO11    1 O11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO14    1 O14
END   
HET    ISD             20
HETSYN     ISD ISOASCORBIC ACID
HETNAM     ISD (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5
HETNAM   2 ISD H)-ONE
FORMUL      ISD    C6 H8 O6

RESIDUE   ISE     22
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
END   
HET    ISE             22
HETSYN     ISE Inosose, Myo-inosose
HETNAM     ISE (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone
FORMUL      ISE    C6 H10 O6

RESIDUE   ISF     30
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   I1
CONECT      I1     1 C5
CONECT      C6     3 C2   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  HO8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO8    1 O18
END   
HET    ISF             30
HETNAM     ISF P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
FORMUL      ISF    C14 H11 I1 O3 S1

RESIDUE   ISH     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   O12
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   N9   NP1
CONECT      N9     3 C4   C8   CA1
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  O12  CA2  H11
CONECT      O12    2 C6   C11
CONECT      CA1    4 N9   CB1  HA1 HA1A
CONECT      CA2    4 C11  NP3  HA2 HA2A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    4 NP2  HD1 HD1A HD1B
CONECT      CE1    4 NP2  HE1 HE1A HE1B
CONECT      CG1    4 CB1  NP2  HG1 HG1A
CONECT      CG2    4 NP3  HG2 HG2A HG2B
CONECT      CG3    4 NP3  HG3 HG3A HG3B
CONECT      NP1    3 C8  HNP1 HNPA
CONECT      NP2    3 CD1  CE1  CG1
CONECT      NP3    3 CA2  CG2  CG3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HB1    1 CB1
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HG3    1 CG3
CONECT     HNP1    1 NP1
CONECT     H10A    1 C10
CONECT     HA1A    1 CA1
CONECT     HA2A    1 CA2
CONECT     HB1A    1 CB1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT     HE1A    1 CE1
CONECT     HE1B    1 CE1
CONECT     HG1A    1 CG1
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
CONECT     HNPA    1 NP1
END   
HET    ISH             50
HETNAM     ISH (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop
HETNAM   2 ISH yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
FORMUL      ISH    C17 H27 N5 O1

RESIDUE   ISI     50
CONECT      C1     3 C2   C6   H1
CONECT      NP1    3 C8  HNP1 HNPA
CONECT      C2     3 C1   C3   H2
CONECT      NP2    3 CD1  CE1  CG1
CONECT      C3     3 C2   C4   N7
CONECT      NP3    3 CA2  CG2  CG3
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   O12
CONECT      N7     2 C3   C8
CONECT      C8     3 NP1  N7   N9
CONECT      N9     3 C4   C8   CA1
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  O12  CA2  H11
CONECT      O12    2 C6   C11
CONECT      CA1    4 N9   CB1  HA1 HA1A
CONECT      CA2    4 NP3  C11  HA2 HA2A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CD1    4 NP2  HD1 HD1A HD1B
CONECT      CE1    4 NP2  HE1 HE1A HE1B
CONECT      CG1    4 NP2  CB1  HG1 HG1A
CONECT      CG2    4 NP3  HG2 HG2A HG2B
CONECT      CG3    4 NP3  HG3 HG3A HG3B
CONECT      H1     1 C1
CONECT     HNP1    1 NP1
CONECT     HNPA    1 NP1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HA2    1 CA2
CONECT     HA2A    1 CA2
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT     HE1B    1 CE1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
END   
HET    ISI             50
HETNAM     ISI (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop
HETNAM   2 ISI yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
FORMUL      ISI    C17 H27 N5 O1

RESIDUE   ISJ     26
CONECT      C1     4 C2   C6   O11  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C1   C5   O10  H6
CONECT      C7     3 C3   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      O10    2 C6  HO10
CONECT      O11    2 C1   C12
CONECT      C12    3 O11  C13  C16
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      C16    3 C12  H16 H16A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    ISJ             26
HETSYN     ISJ Chorismic Acid
HETNAM     ISJ (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,
HETNAM   2 ISJ 5-diene-1-carboxylic acid
FORMUL      ISJ    C10 H10 O6

RESIDUE   ISL     45
CONECT      O2'    1 C2'
CONECT      C2'    3 O2'  C1'  C3'
CONECT      C1'    4 C2'  O1'  H1   H2
CONECT      O1'    2 C1'  H3
CONECT      C3'    4 C2'  O3'  C4'  H4
CONECT      O3'    2 C3'  H5
CONECT      C4'    4 C3'  O4'  C5'  H6
CONECT      O4'    2 C4'  H7
CONECT      C5'    4 C4'  O5'  C6'  H8
CONECT      O5'    2 C5'  H9
CONECT      C6'    4 C5'  O6'  H10  H11
CONECT      O6'    2 C6'  C1
CONECT      C1     4 O6'  O5   C2   H12
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C4   C6   H13
CONECT      C4     4 C5   O4   C3   H14
CONECT      O4     2 C4   H15
CONECT      C3     4 C4   O3   C2   H16
CONECT      O3     2 C3   H17
CONECT      C2     4 C1   C3   O2   H18
CONECT      O2     2 C2   H19
CONECT      C6     4 C5   O6   H20  H21
CONECT      O6     2 C6   H22
CONECT      H1     1 C1'
CONECT      H2     1 C1'
CONECT      H3     1 O1'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C4'
CONECT      H7     1 O4'
CONECT      H8     1 C5'
CONECT      H9     1 O5'
CONECT      H10    1 C6'
CONECT      H11    1 C6'
CONECT      H12    1 C1
CONECT      H13    1 C5
CONECT      H14    1 C4
CONECT      H15    1 O4
CONECT      H16    1 C3
CONECT      H17    1 O3
CONECT      H18    1 C2
CONECT      H19    1 O2
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 O6
END   
HET    ISL             45
HETNAM     ISL 6-O-alpha-D-glucopyranosyl-D-fructose
FORMUL      ISL    C12 H22 O11

RESIDUE   ISM     26
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   OX0
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4  H11N H12N
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   O2   O3
CONECT      O2     1 C9
CONECT      O3     2 C9   C10
CONECT      C10    4 O3  H101 H102 H103
CONECT      OX0    2 C1   HX0
CONECT      HX0    1 OX0
CONECT      H3     1 C3
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    ISM             26
HETNAM     ISM 5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID
FORMUL      ISM    C10 H11 N1 O4

RESIDUE   ISN     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 C6   C10  H1
CONECT      C6     3 C1   C5   N1
CONECT      C7     3 C1   C10  O8
CONECT      C10    3 N1   C7   O11
CONECT      O8     1 C7
CONECT      O11    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 N1
END   
HET    ISN             16
HETNAM     ISN ISATIN
FORMUL      ISN    C8 H5 N1 O2

RESIDUE   ISO     23
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C4   C2'  C3'  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    ISO             23
HETNAM     ISO PARA-ISOPROPYLANILINE
FORMUL      ISO    C9 H13 N1

RESIDUE   ISP     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O1P  H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    2 C2   P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ISP             17
HETNAM     ISP PHOSPHORYLISOPROPANE
FORMUL      ISP    C3 H9 O4 P1

RESIDUE   ISQ     17
CONECT      C1     3 N2   C8A  H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    ISQ             17
HETNAM     ISQ ISOQUINOLINE
FORMUL      ISQ    C9 H7 N1

RESIDUE   ISS     22
CONECT      CAG    3 OAH  CAI  HAG
CONECT      OAH    1 CAG
CONECT      CAI    3 CAG  CAJ  HAI
CONECT      CAJ    3 CAI  NAK  HAJ
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    4 NAK  CAM  HAL HALA
CONECT      CAM    3 CAL  OAN  CAO
CONECT      OAN    1 CAM
CONECT      CAO    4 CAM  CAP  HAO HAOA
CONECT      CAP    4 CAO  OAQ  HAP HAPA
CONECT      OAQ    2 CAP HOAQ
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HNAK    1 NAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HOAQ    1 OAQ
END   
HET    ISS             22
HETNAM     ISS (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
FORMUL      ISS    C7 H11 N1 O3

RESIDUE   IST     29
CONECT      C2     4 C5   H21  H23  H22
CONECT      C5     4 C2   C8   H51  H52
CONECT      C8     4 C5   C10  CA1  H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      CA1    4 C8   C16  N11  HA1
CONECT      C16    4 CA1  O18  CA2  H16
CONECT      O18    2 C16  H18
CONECT      CA2    4 C16  C23 HA21 HA22
CONECT      C23    3 CA2  O24  O25
CONECT      O24    2 C23  H24
CONECT      O25    1 C23
CONECT      N11    3 CA1  H11  H12
CONECT      H21    1 C2
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HA1    1 CA1
CONECT      H16    1 C16
CONECT      H18    1 O18
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      H24    1 O24
CONECT      H11    1 N11
CONECT      H12    1 N11
END   
HET    IST             29
HETNAM     IST ISOSTATINE
FORMUL      IST    C8 H17 N1 O3

RESIDUE   ISU     14
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   SE  HC21 HC22
CONECT      SE     2 C2   C3
CONECT      C3     3 SE   N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     2 C3   HN2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
END   
HET    ISU             14
HETNAM     ISU SE-ETHYL-ISOSELENOUREA
FORMUL      ISU    C3 H8 N2 Se1

RESIDUE   ISW     77
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    1 CGA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    2 CGD HO1D
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    2 CGA HO2A
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    1 CGD
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    4 NB   C3B  CHC  H33
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    4 C1C  C4B  HHC  H34
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT     HO1D    1 O1D
CONECT     HO2A    1 O2A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT      H33    1 C4B
CONECT      H34    1 CHC
END   
HET    ISW             77
HETSYN     ISW Isoporphyrin containing Fe
HETNAM     ISW {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-d
HETNAM   2 ISW ihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~2
HETNAM   3 ISW 4~]dipropanoato(2-)}iron
FORMUL      ISW    C34 H34 Fe1 N4 O4

RESIDUE   ISX     44
CONECT      O6     2 C6   H6
CONECT      C5     4 N5   C4  H5C1 H5C2
CONECT      N5     3 C5   C1   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1A
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HA
CONECT      C2     4 C3   C1   C6   H2
CONECT      C1     4 N5   C2  H1C1 H1C2
CONECT      C1A    4 O4   C2A  O5A  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A  HB
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A  HC
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A  HD
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6     4 O6   C2  H6C1 H6C2
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      O5A    2 C1A  C5A
CONECT      H6     1 O6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H5     1 N5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H2     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      HB     1 O2A
CONECT      H3A    1 C3A
CONECT      HC     1 O3A
CONECT      H4A    1 C4A
CONECT      HD     1 O4A
CONECT      H5A    1 C5A
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
END   
HET    ISX             44
HETNAM     ISX GLUCOSE BETA-1,3-ISOFAGAMINE
FORMUL      ISX    C12 H23 N1 O8

RESIDUE   ISY     26
CONECT      P1     4 O2   O4   O5   O6
CONECT      O2     2 P1   P3
CONECT      P3     4 O2   O7   O8   S9
CONECT      O4     2 P1   HO4
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     1 P3
CONECT      O8     2 P3   HO8
CONECT      S9     2 P3   C10
CONECT      C10    4 S9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  H14 H14A
xxCONECT      HO4    1 O4
xxCONECT      HO6    1 O6
xxCONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    ISY             26
HETSYN     ISY Isopentyl S-Thiolodiphosphate
HETNAM     ISY 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid
FORMUL      ISY    C5 H12 O6 P2 S1

RESIDUE   ISZ     15
CONECT      C2     3 C4   C1   H2
CONECT      C4     3 C2   N1   H4
CONECT      N1     2 C4   C5
CONECT      C5     3 N1   C3   H5
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C2   C3   C6
CONECT      C6     3 C1   O1   N2
CONECT      O1     1 C6
CONECT      N2     2 C6   N3
CONECT      N3     2 N2   HN1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HN1    1 N3
END   
HET    ISZ             15
HETSYN     ISZ ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LA
HETSYN   2 ISZ NIZID; NYDRAZID
HETNAM     ISZ 4-(DIAZENYLCARBONYL)PYRIDINE
FORMUL      ISZ    C6 H5 N3 O1

RESIDUE   IT1     47
CONECT      C2     3 C3   N1   C2A
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H6
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     2 CE   C4A
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 C5   OP4  H5A H5AA
CONECT      C4A    3 C4   NZ   H4A
CONECT      O3     2 C3   HO3
CONECT      N1     2 C2   C6
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      HXT    1 OXT
END   
HET    IT1             47
HETNAM     IT1 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymeth
HETNAM   2 IT1 yl)pyridin-4-yl]methylideneamino]hexanoic acid
FORMUL      IT1    C14 H22 N3 O7 P1

RESIDUE   IT2     18
CONECT      N      3 CAE  CAF  CAH
CONECT      SAA    2 CAH HSAA
CONECT      SAB    1 CAH
CONECT      CAC    4 CAE  OAG  HAC HACA
CONECT      CAD    4 CAF  OAG  HAD HADA
CONECT      CAE    4 N    CAC  HAE HAEA
CONECT      CAF    4 N    CAD  HAF HAFA
CONECT      OAG    2 CAC  CAD
CONECT      CAH    3 N    SAA  SAB
CONECT     HSAA    1 SAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
END   
HET    IT2             18
HETNAM     IT2 morpholine-4-carbodithioic acid
FORMUL      IT2    C5 H9 N1 O1 S2

RESIDUE   IT5     31
CONECT      N11    1 CAD
CONECT      N22    3 CAJ  CAK  CAN
CONECT      SAB    1 CAN
CONECT      SAC    2 CAN HSAC
CONECT      CAD    2 N11  CAQ
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAO  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    4 N22  CAL  HAJ HAJA
CONECT      CAK    4 N22  CAM  HAK HAKA
CONECT      CAL    4 CAJ  CAQ  HAL HALA
CONECT      CAM    4 CAK  CAQ  HAM HAMA
CONECT      CAN    3 N22  SAB  SAC
CONECT      CAO    3 CAH  CAI  CAQ
CONECT      CAQ    4 CAD  CAL  CAM  CAO
CONECT     HSAC    1 SAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    IT5             31
HETNAM     IT5 4-cyano-4-phenylpiperidine-1-carbodithioic acid
FORMUL      IT5    C13 H14 N2 S2

RESIDUE   ITA     38
CONECT      C1     3 C2   C6   C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   N9   O27
CONECT      N9     3 C8   C10  S14
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      S14    4 N9   O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    3 C7   S14  C18
CONECT      C18    3 C17  C19  C26
CONECT      C19    3 C18  O20  O25
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H24
CONECT      O25    1 C19
CONECT      C26    3 C1   C18  H26
CONECT      O27    1 C8
CONECT      H24    1 O24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 O13
END   
HET    ITA             38
HETSYN     ITA 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]
HETSYN   2 ITA ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER
HETNAM     ITA {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[
HETNAM   2 ITA 1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID
FORMUL      ITA    C16 H11 N1 O9 S1

RESIDUE   ITB     32
CONECT      C1     3 C10  C6   C2
CONECT      C10    3 C1   C14  C9
CONECT      C14    3 C10  O19  N15
CONECT      O19    1 C14
CONECT      N15    3 C14  C20  S16
CONECT      C20    4 N15  C21 H201 H202
CONECT      C21    3 C20  O23  O22
CONECT      O23    2 C21 HO23
CONECT      O22    1 C21
CONECT      S16    4 N15  O18  O17  C9
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C9     3 C10  S16  C8
CONECT      C8     3 C9   C11  C7
CONECT      C11    3 C8   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11 HO12
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C1   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HO23    1 O23
CONECT     HO12    1 O12
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    ITB             32
HETSYN     ITB 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]I
HETSYN   2 ITB SOTHIAZOLE-4-CARBOXYLIC ACID
HETNAM     ITB 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHI
HETNAM   2 ITB AZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
FORMUL      ITB    C14 H9 N1 O7 S1

RESIDUE   ITC     56
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C2'  C3
CONECT      C2'    3 C2   O2'  N2'
CONECT      O2'    1 C2'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C4'  C4D
CONECT      C4'    4 N4  H4'1 H4'2 H4'3
CONECT      C4D    4 N4  H4D1 H4D2 H4D3
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  C5A H51C H52C
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  O6   C6'  C6A
CONECT      O6     2 C6   C11
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  H10
CONECT      C6B    3 C6A  C10  C11
CONECT      O11    1 C11
CONECT      C5B    4 C5A  C12 H5B1 H5B2
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    1 C12
CONECT      C4B    4 C1   C4A  C12  O4B
CONECT      O4B    2 C4B  H4B
CONECT      C11    3 O6   C6B  O11
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4A
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     H4D1    1 C4D
CONECT     H4D2    1 C4D
CONECT     H4D3    1 C4D
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H5A    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H4B    1 O4B
END   
HET    ITC             56
HETSYN     ITC (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-O
HETSYN   2 ITC XO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8
HETSYN   3 ITC A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTH
HETSYN   4 ITC ALENE-2-CARBOXAMIDE
HETNAM     ITC ISO-7-CHLORTETRACYCLINE
FORMUL      ITC    C22 H23 Cl1 N2 O8

RESIDUE   ITD     61
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C2   C4
CONECT      S1     2 C4   C5
CONECT      C2     4 C1   N1   C3   C6
CONECT      N2     3 C4   C6   C7
CONECT      S2     2 C8   C9
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N3     3 C9   C10  HN3
CONECT      C4     3 N1   S1   N2
CONECT      N4     2 C9   C16
CONECT      C5     3 S1   C7   H5
CONECT      C6     4 C2   N2   H6   H6A
CONECT      C7     3 N2   C5   C8
CONECT      C8     4 S2   C7   H8   H8A
CONECT      C9     3 S2   N3   N4
CONECT      C10    4 N3   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    4 N4   C17  C21  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    ITD             61
HETNAM     ITD (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-y
HETNAM   2 ITD l)methyl N,N'-dicyclohexylimidothiocarbamate
FORMUL      ITD    C21 H34 N4 S2

RESIDUE   ITE     25
CONECT      N1     2 C10  C1
CONECT      N3     3 C5   C6   H81
CONECT      C4     3 C7   C3   N2
CONECT      C5     3 N3   N2   N4
CONECT      C6     4 N3   H6   H6A  H9
CONECT      C7     3 C4   C8   N4
CONECT      C8     3 C7   C1   H8
CONECT      C10    3 N1   N5   H10
CONECT      C1     3 N1   C8   C2
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C4   C2   H3
CONECT      N2     3 C4   C5   HN2
CONECT      N4     2 C5   C7
CONECT      C9     3 C2   O1   N5
CONECT      O1     1 C9
CONECT      N5     3 C10  C9   HN5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      HN2    1 N2
CONECT      H81    1 N3
CONECT      H9     1 C6
END   
HET    ITE             25
HETNAM     ITE 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin
HETNAM   2 ITE -8-one
FORMUL      ITE    C10 H9 N5 O1

RESIDUE   ITI     72
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C16  H5
CONECT      C6     3 C17  C2   H6
CONECT      C7     3 C17  C3   H7
CONECT      C8     3 C11  C18  H8
CONECT      C10    3 C4   C20  H10
CONECT      C13    3 C15  C21  H13
CONECT      C15    3 C13  N34  H15
CONECT      C17    3 C6   C7   C33
CONECT      C20    3 C10  C14  N40
CONECT      C21    3 C13  C23  N35
CONECT      C22    3 C16  C23  N36
CONECT      C24    3 N34  N35  N39
CONECT      C26    3 C27  N37  H26
CONECT      C28    3 C33  N40  O41
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C6   C1   H2
CONECT      C3     3 C7   C1   H3
CONECT      C9     3 C12  C18  H9
CONECT      C11    3 C8   C19  H11
CONECT      C12    3 C9   C19  H12
CONECT      C14    3 C20  C16  H14
CONECT      C16    3 C5   C22  C14
CONECT      C18    3 C8   C9   N38
CONECT      C19    3 C11  C12  N39
CONECT      C23    3 C21  C22  N37
CONECT      C25    3 N36  N37  S43
CONECT      C27    3 C26  S43  H27
CONECT      C29    4 C31  N38  H29 H29A
CONECT      C30    4 C32  N38  H30 H30A
CONECT      C31    4 C29  O42  H31 H31A
CONECT      C32    4 C30  O42  H32 H32A
CONECT      C33    4 C17  C28  H33 H33A
CONECT      N34    2 C15  C24
CONECT      N35    2 C21  C24
CONECT      N36    2 C22  C25
CONECT      N37    3 C26  C23  C25
CONECT      N38    3 C18  C29  C30
CONECT      N39    3 C24  C19 HN39
CONECT      N40    3 C20  C28 HN40
CONECT      O41    1 C28
CONECT      O42    2 C31  C32
CONECT      S43    2 C25  C27
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN39    1 N39
CONECT     HN40    1 N40
END   
HET    ITI             72
HETNAM     ITI N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-y
HETNAM   2 ITI l}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylaceta
HETNAM   3 ITI mide
FORMUL      ITI    C33 H29 N7 O2 S1

RESIDUE   ITL    124
CONECT      C8     4 C14  C9   C7   H8
CONECT      C5     4 C6   C4   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     1 C34
CONECT      N1     3 C27  C33  C26
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N3     3 C30  C37  C31
CONECT      C4     4 C5   C3   H4   H4A
CONECT      O1     2 C24  HO1
CONECT      C24    3 O1   O2   C23
CONECT      O2     1 C24
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C20  H22 H22A
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C8   C15  C13  H14
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C8   C11  C10  H9
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C10    4 C5   C9   C19  C1
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C3     4 C2   C4   N4   H3
CONECT      N4     3 C3   C41  HN4
CONECT      C41    3 N4   O    C40
CONECT      O      1 C41
CONECT      C40    4 C41  C39  H40 H40A
CONECT      C39    4 C40  C35  H39 H39A
CONECT      C35    4 C39  C36  N2   H35
CONECT      C36    3 C35  O9   O8
CONECT      O9     1 C36
CONECT      O8     2 C36  HO8
CONECT      N2     3 C35  C29  C28
CONECT      C29    4 N2   C30  H29 H29A
CONECT      C30    4 N3   C29  H30 H30A
CONECT      C37    4 N3   C38  H37 H37A
CONECT      C38    3 C37  O11  O10
CONECT      O11    1 C38
CONECT      O10    2 C38 HO10
CONECT      C31    4 N3   C32  H31 H31A
CONECT      C32    3 C31  O13  O4
CONECT      O13    2 C32 HO13
CONECT      O4     1 C32
CONECT      C28    4 N2   C27  H28 H28A
CONECT      C27    4 N1   C28  H27 H27A
CONECT      C33    4 N1   C34  H33 H33A
CONECT      C34    3 O6   C33  O7
CONECT      O7     2 C34  HO7
CONECT      C26    4 N1   C25  H26 H26A
CONECT      C25    3 C26  O12  O3
CONECT      O12    2 C25 HO12
CONECT      O3     1 C25
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO1    1 O1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H35    1 C35
CONECT      HO8    1 O8
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HO10    1 O10
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO13    1 O13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      HO7    1 O7
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO12    1 O12
END   
HET    ITL            124
HETNAM     ITL (3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl
HETNAM   2 ITL )amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid
FORMUL      ITL    C41 H66 N4 O13

RESIDUE   ITM     21
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O7   C3   H2
CONECT      O7     2 C2   MG
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      MG     1 O7
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    ITM             21
HETNAM     ITM ISOCITRIC ACID-MAGNESIUM COMPLEX
FORMUL      ITM    C6 H7 Mg1 O7

RESIDUE   ITP     34
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      OP1    2 P1   HP1
CONECT      OP2    2 P1   HP2
CONECT      OP3    1 P1
CONECT      P3     4 O3   O10  O11  O12
CONECT      O10    2 P3   H10
CONECT      O11    1 P3
CONECT      O12    2 P3   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
xxCONECT      H10    1 O10
xxCONECT      H12    1 O12
END   
HET    ITP             34
HETSYN     ITP INOSITOL 1,3-BISPHOSPHATE
HETNAM     ITP PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOO
HETNAM   2 ITP XY-CYCLOHEXYL) ESTER
FORMUL      ITP    C6 H14 O12 P2

RESIDUE   ITQ     63
CONECT      C1     4 C2   C20  H1   H1A
CONECT      N1     2 C8   C9
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C17  C18  C21
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C19  C20  C25
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C23  C28  HN4
CONECT      O4     2 C21  C25
CONECT      C5     3 C4   C6   C20
CONECT      O5     1 C8
CONECT      C6     3 C5   C7   C19
CONECT      O6     2 C22  C27
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 N1   O5   C7
CONECT      C9     3 N1   C10  H9
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N2   C12  C16
CONECT      C18    3 N2   C11  C19
CONECT      C19    3 N3   C6   C18
CONECT      C20    3 C1   N3   C5
CONECT      C21    4 N2   O4   C22  C26
CONECT      C22    4 O6   C21  C23  H22
CONECT      C23    4 N4   C22  C24  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N3   O4   C24  H25
CONECT      C26    4 C21  H26 H26A H26B
CONECT      C27    4 O6   H27 H27A H27B
CONECT      C28    4 N4   H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    ITQ             63
HETSYN     ITQ Staurosporine Analogue - AFN941
HETNAM     ITQ 1,2,3,4-Tetrahydrogen Staurosporine
FORMUL      ITQ    C28 H28 N4 O3

RESIDUE   ITR     25
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    ITR             25
HETNAM     ITR IMINO-TRYPTOPHAN
FORMUL      ITR    C11 H10 N2 O2

RESIDUE   ITS     44
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   P3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1   HO2
CONECT      OP3    2 P1   HO3
CONECT      P3     4 O3   O10  O11  O12
CONECT      O10    1 P3
CONECT      O11    2 P3   HOB
CONECT      O12    2 P3   HOC
CONECT      P4     4 O4   OP4  OP5  OP6
CONECT      OP4    2 P4   HO4
CONECT      OP5    2 P4   HO5
CONECT      OP6    1 P4
CONECT      P5     4 O5   OP7  OP8  OP9
CONECT      OP7    2 P5   HO7
CONECT      OP8    2 P5   HO8
CONECT      OP9    1 P5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
xxCONECT      HOB    1 O11
xxCONECT      HOC    1 O12
xxCONECT      HO4    1 OP4
xxCONECT      HO5    1 OP5
xxCONECT      HO7    1 OP7
xxCONECT      HO8    1 OP8
END   
HET    ITS             44
HETNAM     ITS INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
FORMUL      ITS    C6 H16 O18 P4

RESIDUE   ITT     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     2 C6   HO6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HO6    1 O6
CONECT      H2     1 C2
END   
HET    ITT             46
HETSYN     ITT INOSINE TRIPHOSPHATE
HETNAM     ITT INOSINE 5'-TRIPHOSPHATE
FORMUL      ITT    C10 H15 N4 O14 P3

RESIDUE   ITU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S    H21  H22
CONECT      S      2 C2   C3
CONECT      C3     3 S    N1   N2
CONECT      N1     3 C3  HN11 HN12
CONECT      N2     2 C3   HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
END   
HET    ITU             14
HETNAM     ITU ETHYLISOTHIOUREA
FORMUL      ITU    C3 H8 N2 S1

RESIDUE    IU     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      I5     1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    IU              34
HETNAM     IU  5-IODOURIDINE-5'-MONOPHOSPHATE
FORMUL      IU     C9 H12 I1 N2 O9 P1

RESIDUE   IU5     68
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1A    2 C7  HOA1
CONECT      O1B    2 C3  HOB1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      O4     1 C24
CONECT      O4A    2 C24 HOA4
CONECT      C5     4 C10  C4   C6  HC51
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 O1A  C6   C8  HC71
CONECT      C8     4 C14  C7   C9  HC81
CONECT      C9     4 C10  C11  C8  HC91
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HOA1    1 O1A
CONECT     HOB1    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HOA4    1 O4A
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
END   
HET    IU5             68
HETNAM     IU5 ISO-URSODEOXYCHOLIC ACID
FORMUL      IU5    C24 H40 O4

RESIDUE   IU6     74
CONECT      C1     4 C10  C2  HC11 HC12
CONECT      C10    4 C1   C19  C5   C9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C8  H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1A    2 C7  HOA1
CONECT      O1B    2 C3  HOB1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O4   O4A
CONECT      C3     4 O1B  C2   C4  HC31
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      O4     1 C24
CONECT      O4A    2 C24 HOA4
CONECT      C5     4 C10  C4   C6  HC51
CONECT      C6     4 C5   C26  C7  HC61
CONECT      C26    4 C6   C25 H261 H262
CONECT      C25    4 C26 H251 H252 H253
CONECT      C7     4 O1A  C6   C8  HC71
CONECT      C8     4 C14  C7   C9  HC81
CONECT      C9     4 C10  C11  C8  HC91
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HOA1    1 O1A
CONECT     HOB1    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HOA4    1 O4A
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
END   
HET    IU6             74
HETNAM     IU6 6-ETHYL-ISO-URSODEOXYCHOLIC ACID
FORMUL      IU6    C26 H44 O4

RESIDUE   IUG     76
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PBT
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CAT
CONECT      C1'    4 C2'  O4'  NBQ  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PBS
CONECT      OAA    1 CBF
CONECT      OAB    1 CBG
CONECT      OAC    1 NBR
CONECT      OAD    1 PBS
CONECT      OAE    1 PBT
CONECT      OAK    2 NBR HOAK
CONECT      OAL    2 PBS HOAL
CONECT      OAM    2 PBT HOAM
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAO    3 CAN  CAQ  HAO
CONECT      CAP    3 CAN  CBD  HAP
CONECT      CAQ    3 CAO  CBE  HAQ
CONECT      CAR    3 CAS  CBF  HAR
CONECT      CAS    3 CAR  NBQ  HAS
CONECT      CAT    4 O6   CBD  HAT HATA
CONECT      NAW    3 CBF  CBG HNAW
CONECT      OBC    2 PBS  PBT
CONECT      CBD    3 CAP  CAT  CBE
CONECT      CBE    3 CAQ  CBD  NBR
CONECT      CBF    3 OAA  CAR  NAW
CONECT      CBG    3 OAB  NAW  NBQ
CONECT      NBQ    3 C1'  CAS  CBG
CONECT      NBR    3 OAC  OAK  CBE
CONECT      PBS    4 O5'  OAD  OAL  OBC
CONECT      PBT    4 O1   OAE  OAM  OBC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HOAK    1 OAK
xxCONECT     HOAL    1 OAL
xxCONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAW    1 NAW
END   
HET    IUG             76
HETNAM     IUG 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
FORMUL      IUG    C22 H30 N3 O19 P2 1+

RESIDUE   IUM      3
CONECT      U      2 O1   O2
CONECT      O1     1 U
CONECT      O2     1 U
END   
HET    IUM              3
HETNAM     IUM URANYL (VI) ION
FORMUL      IUM    O2 U1 2+

RESIDUE   IUR     12
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 N1   C5   H6
CONECT      I5     1 C5
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H6     1 C6
END   
HET    IUR             12
HETNAM     IUR 5-IODOURACIL
FORMUL      IUR    C4 H3 I1 N2 O2

RESIDUE   IVA     17
CONECT      CA     4 CB   C    HA1  HA2
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    IVA             17
HETNAM     IVA ISOVALERIC ACID
FORMUL      IVA    C5 H10 O2

RESIDUE   IVF     45
CONECT      C1     3 O1   CH3  N2
CONECT      O1     1 C1
CONECT      CH3    4 C1   I1   H1   H2
CONECT      I1     1 CH3
CONECT      N2     3 C1   CA2  H4
CONECT      CA2    4 N2   C2   CB2  H5
CONECT      C2     3 CA2  O2   N
CONECT      O2     1 C2
CONECT      CB2    4 CA2  CG1  CG2  H6
CONECT      CG1    4 CB2  H7   H8   H9
CONECT      CG2    4 CB2  H10  H11  H12
CONECT      N      3 C2   CA   H13
CONECT      CA     4 N    C    CB   H14
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H17
CONECT      CD2    3 CG   CE2  H18
CONECT      CE1    3 CD1  CZ   H19
CONECT      CE2    3 CD2  CZ   H20
CONECT      CZ     3 CE1  CE2  H21
CONECT      NXT    3 C    H22  H23
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H4     1 N2
CONECT      H5     1 CA2
CONECT      H6     1 CB2
CONECT      H7     1 CG1
CONECT      H8     1 CG1
CONECT      H9     1 CG1
CONECT      H10    1 CG2
CONECT      H11    1 CG2
CONECT      H12    1 CG2
CONECT      H13    1 N
CONECT      H14    1 CA
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CD1
CONECT      H18    1 CD2
CONECT      H19    1 CE1
CONECT      H20    1 CE2
CONECT      H21    1 CZ
CONECT      H22    1 NXT
CONECT      H23    1 NXT
END   
HET    IVF             45
HETSYN     IVF iodoacetyl-valyl-phenylalanyl-amide
HETNAM     IVF N-(iodoacetyl)-L-valyl-L-phenylalaninamide
FORMUL      IVF    C16 H22 I1 N3 O3

RESIDUE   IVH     45
CONECT      S      2 C4   C5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 C5   C6
CONECT      O1     2 C10  C13
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C5   C8
CONECT      O2     2 C14  HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C8   C9   C10
CONECT      O3     2 C12  HO3
CONECT      C4     4 S    C3   H4   H4A
CONECT      N4     2 C7   C9
CONECT      O4     2 C11  HO4
CONECT      C5     3 S    N1   N2
CONECT      N5     3 C6   HN5 HN5A
CONECT      C6     3 N1   N5   C7
CONECT      C7     3 N4   C6   C8
CONECT      C8     3 N2   N3   C7
CONECT      C9     3 N3   N4   H9
CONECT      C10    4 O1   N3   C11  H10
CONECT      C11    4 O4   C10  C12  H11
CONECT      C12    4 O3   C11  C13  H12
CONECT      C13    4 O1   C12  C14  H13
CONECT      C14    4 O2   C13  H14 H14A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    IVH             45
HETNAM     IVH 2-(butylsulfanyl)adenosine
FORMUL      IVH    C14 H21 N5 O4 S1

RESIDUE   IVK     58
CONECT      C1     4 C2   C5   C6   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   N4  H31C H32C
CONECT      N4     3 C3   C5   C33
CONECT      C5     4 C1   N4  H51C H52C
CONECT      C6     3 C1   O10  N11
CONECT      C7     3 C2   N8   O9
CONECT      N8     3 C7   C19  H8
CONECT      O9     1 C7
CONECT      O10    1 C6
CONECT      N11    3 C6   C12  H11
CONECT      C12    3 N11  C17  C35
CONECT      C14    3 C15  C16  CL1
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C14  C35  H16
CONECT      C17    3 C12  C15  H17
CONECT      CL1    1 C14
CONECT      C19    3 N8   C20  C24
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 C22  C23  N25
CONECT      C22    3 C21  C24  H22
CONECT      C23    3 C20  C21  H23
CONECT      C24    3 C19  C22  F32
CONECT      N25    3 C21  C26  C30
CONECT      C26    3 N25  C29  H26
CONECT      C27    3 C28  C29  H27
CONECT      C28    3 C27  C30  H28
CONECT      C29    3 C26  C27  H29
CONECT      C30    3 N25  C28  O31
CONECT      O31    1 C30
CONECT      F32    1 C24
CONECT      C33    4 N4   C34 H331 H332
CONECT      C34    4 C33  F35  F36  F30
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F30    1 C34
CONECT      C35    3 C12  C16  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H11    1 N11
CONECT      H8     1 N8
CONECT      H17    1 C17
CONECT      H35    1 C35
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    IVK             58
HETNAM     IVK (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN
HETNAM   2 IVK -1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3
HETNAM   3 IVK ,4-DICARBOXAMIDE
FORMUL      IVK    C25 H21 Cl1 F4 N4 O3

RESIDUE   IVM    136
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C5   C6
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C19  C20
CONECT      C3     4 C2   C4   C5   H3
CONECT      O3     2 C22  C23
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      O4     2 C24  C25
CONECT      C5     4 O1   C3   C9   H5
CONECT      O5     2 C27  C28
CONECT      C6     4 O1   C7   C11  O14
CONECT      O6     2 C29  HO6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C25  C30
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 C20  C32
CONECT      C9     4 C5   C8   C10  H9
CONECT      O9     2 C40  C41
CONECT      C10    4 C9   H10 H10A H10B
CONECT      O10    2 C42 HO10
CONECT      C11    4 C6   C12  H11 H11A
CONECT      O11    1 C46
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12  C46
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    2 C47 HO13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C6   C14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 O2   C17  C34  H19
CONECT      C20    4 O2   O8   C21  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 O3   C21  C24  H22
CONECT      C23    4 O3   H23 H23A H23B
CONECT      C24    4 O4   C22  C32  H24
CONECT      C25    4 O4   O7   C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 O5   C26  C29  H27
CONECT      C28    4 O5   H28 H28A H28B
CONECT      C29    4 O6   C27  C30  H29
CONECT      C30    4 O7   C29  C31  H30
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 O8   C24  C33  H32
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C19  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C47
CONECT      C40    4 O9   C39  H40 H40A
CONECT      C41    4 O9   C42  C47  H41
CONECT      C42    4 O10  C41  C43  H42
CONECT      C43    3 C42  C44  C48
CONECT      C44    3 C43  C45  H44
CONECT      C45    4 C44  C46  C47  H45
CONECT      C46    3 O11  O12  C45
CONECT      C47    4 O13  C39  C41  C45
CONECT      C48    4 C43  H48 H48A H48B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    IVM            136
HETSYN     IVM 22,23-DIHYDROAVERMECTIN B1A; IVERMECTIN
HETNAM     IVM (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS
HETNAM   2 IVM )-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetra
HETNAM   3 IVM methyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,2
HETNAM   4 IVM 0b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-p
HETNAM   5 IVM q][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-
HETNAM   6 IVM dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hex
HETNAM   7 IVM opyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
FORMUL      IVM    C48 H74 O14

RESIDUE   IVS     81
CONECT      C57    4 O56  C76 H571 H572
CONECT      O56    2 C57  C53
CONECT      C53    3 O56  O75  C52
CONECT      O75    1 C53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C52  O72  C23 H511
CONECT      O72    2 C51 HO72
CONECT      C23    4 C51  C58  N22 H231
CONECT      C58    4 C23  C60 H581 H582
CONECT      N22    3 C23  C21 H221
CONECT      C21    3 N22  O19  C20
CONECT      O19    1 C21
CONECT      C20    4 C21  N19  C38 H201
CONECT      N19    3 C20  C18 H191
CONECT      C18    3 N19  O36  C17
CONECT      O36    1 C18
CONECT      C17    4 C18  N16  C25 H171
CONECT      N16    3 C17  C12 H161
CONECT      C12    3 N16  O15  C10
CONECT      O15    1 C12
CONECT      C10    4 C12  C2  H101 H102
CONECT      C2     4 C10  C6   C1  HC21
CONECT      C6     4 C2  HC61 HC62 HC63
CONECT      C76    4 C57 H761 H762 H763
CONECT      C60    4 C58  C67  C63 H601
CONECT      C67    4 C60 H671 H672 H673
CONECT      C63    4 C60 H631 H632 H633
CONECT      C38    4 C20  C40  C44 H381
CONECT      C40    4 C38 H401 H402 H403
CONECT      C44    4 C38 H441 H442 H443
CONECT      C25    4 C17  C27  C31 H251
CONECT      C27    4 C25 H271 H272 H273
CONECT      C31    4 C25 H311 H312 H313
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     HO72    1 O72
CONECT     H231    1 C23
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H221    1 N22
CONECT     H201    1 C20
CONECT     H191    1 N19
CONECT     H171    1 C17
CONECT     H161    1 N16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HC21    1 C2
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H601    1 C60
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H633    1 C63
CONECT     H381    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H251    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    IVS             81
HETNAM     IVS 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-
HETNAM   2 IVS BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACI
HETNAM   3 IVS D ETHYL ESTER
FORMUL      IVS    C25 H47 N3 O6

RESIDUE   IVV     81
CONECT      CA1    4 CB1  C1   HA1 HA1A
CONECT      CB1    4 CA1 CG11 CG21  HB1
CONECT     CG11    4 CB1 HG11 HG1A HG1B
CONECT     CG21    4 CB1 HG21 HG2A HG2B
CONECT      C1     3 CA1  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   CA2  HN1
CONECT      CA2    4 N1   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2 CG12 CG22  HB2
CONECT     CG12    4 CB2 HG12 HG1C HG1D
CONECT     CG22    4 CB2 HG22 HG2C HG2D
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3   CB3  HA3
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      CB3    4 CA3 CG13 CG23  HB3
CONECT     CG13    4 CB3 HG13 HG1E HG1F
CONECT     CG23    4 CB3 HG23 HG2E HG2F
CONECT      N4     3 C3   CA4  HN4
CONECT      O4     1 C5
CONECT      P      4 CA4  CP   O1P  O2P
CONECT      C5     3 O4   O6   CP
CONECT      C6     4 O6   C7   H6   H6A
CONECT      O6     2 C5   C6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      CA4    4 N4   P    CB4  HA4
CONECT      CB4    4 CA4  CG4  HB4 HB4A
CONECT      CG4    4 CB4  CD1  CD2  HG4
CONECT      CP     4 P    C5   HP   HPA
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      CD1    4 CG4 HD14 HD1A HD1B
CONECT      CD2    4 CG4 HD24 HD2A HD2B
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1CG11
CONECT     HG1A    1CG11
CONECT     HG1B    1CG11
CONECT     HG21    1CG21
CONECT     HG2A    1CG21
CONECT     HG2B    1CG21
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HG12    1CG12
CONECT     HG1C    1CG12
CONECT     HG1D    1CG12
CONECT     HG22    1CG22
CONECT     HG2C    1CG22
CONECT     HG2D    1CG22
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HG13    1CG13
CONECT     HG1E    1CG13
CONECT     HG1F    1CG13
CONECT     HG23    1CG23
CONECT     HG2E    1CG23
CONECT     HG2F    1CG23
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HA4    1 CA4
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      HG4    1 CG4
CONECT      HP     1 CP
CONECT      HPA    1 CP
xxCONECT     HO2P    1 O2P
CONECT     HD14    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT     HD24    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    IVV             81
HETSYN     IVV PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)
HETSYN   2 IVV -O-ET
HETNAM     IVV N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2
HETNAM   2 IVV -oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinam
HETNAM   3 IVV ide
FORMUL      IVV    C24 H46 N3 O7 P1

RESIDUE   IW1     27
CONECT      OAA    2 CAM HOAA
CONECT     CLAB    1 CAN
CONECT     CLAC    1 CAO
CONECT     BRAD    1 CAP
CONECT     BRAE    1 CAQ
CONECT      CAF    3 CAG  CAR  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAN  HAI
CONECT      CAJ    3 CAH  CAO  HAJ
CONECT      CAK    3 CAP  CAR  HAK
CONECT      CAL    3 CAQ  CAR  HAL
CONECT      CAM    3 OAA  CAP  CAQ
CONECT      CAN    3CLAB  CAI  CAS
CONECT      CAO    3CLAC  CAJ  CAS
CONECT      CAP    3BRAD  CAK  CAM
CONECT      CAQ    3BRAE  CAL  CAM
CONECT      CAR    3 CAF  CAK  CAL
CONECT      CAS    3 CAG  CAN  CAO
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    IW1             27
HETNAM     IW1 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol
FORMUL      IW1    C14 H8 Br2 Cl2 O1

RESIDUE   IW2     29
CONECT      OAA    2 CAO HOAA
CONECT     CLAB    1 CAM
CONECT     CLAC    1 CAN
CONECT     BRAD    1 CAP
CONECT     BRAE    1 CAQ
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAI    3 CAP  CAR  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      CAK    4 CAL  CAR  HAK HAKA
CONECT      CAL    4 CAK  CAS  HAL HALA
CONECT      CAM    3CLAB  CAG  CAS
CONECT      CAN    3CLAC  CAH  CAS
CONECT      CAO    3 OAA  CAP  CAQ
CONECT      CAP    3BRAD  CAI  CAO
CONECT      CAQ    3BRAE  CAJ  CAO
CONECT      CAR    3 CAI  CAJ  CAK
CONECT      CAS    3 CAL  CAM  CAN
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    IW2             29
HETNAM     IW2 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
FORMUL      IW2    C14 H10 Br2 Cl2 O1

RESIDUE   IW3     29
CONECT      NAA    3 CAM HNAA HNAB
CONECT      OAB    2 CAN HOAB
CONECT     BRAC    1 CAO
CONECT     BRAD    1 CAP
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAF    3 CAE  CAR  HAF
CONECT      CAG    3 CAI  CAM  HAG
CONECT      CAH    3 CAJ  CAM  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAH  CAQ  HAJ
CONECT      CAK    3 CAO  CAR  HAK
CONECT      CAL    3 CAP  CAR  HAL
CONECT      CAM    3 NAA  CAG  CAH
CONECT      CAN    3 OAB  CAO  CAP
CONECT      CAO    3BRAC  CAK  CAN
CONECT      CAP    3BRAD  CAL  CAN
CONECT      CAQ    3 CAE  CAI  CAJ
CONECT      CAR    3 CAF  CAK  CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    IW3             29
HETNAM     IW3 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
FORMUL      IW3    C14 H11 Br2 N1 O1

RESIDUE   IW4     30
CONECT      NAA    3 CAM HNAA HNAB
CONECT      NAB    3 CAP HNAC HNAD
CONECT     BRAC    1 CAN
CONECT     BRAD    1 CAO
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAF    3 CAE  CAR  HAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAM  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAM  CAQ  HAJ
CONECT      CAK    3 CAN  CAR  HAK
CONECT      CAL    3 CAO  CAR  HAL
CONECT      CAM    3 NAA  CAH  CAJ
CONECT      CAN    3BRAC  CAK  CAP
CONECT      CAO    3BRAD  CAL  CAP
CONECT      CAP    3 NAB  CAN  CAO
CONECT      CAQ    3 CAE  CAI  CAJ
CONECT      CAR    3 CAF  CAK  CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    IW4             30
HETNAM     IW4 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
FORMUL      IW4    C14 H12 Br2 N2

RESIDUE   IW5     30
CONECT      NAA    3 CAM HNAA HNAB
CONECT      NAB    3 CAP HNAC HNAD
CONECT     BRAC    1 CAN
CONECT     BRAD    1 CAO
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAF    3 CAE  CAR  HAF
CONECT      CAG    3 CAI  CAM  HAG
CONECT      CAH    3 CAJ  CAM  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAH  CAQ  HAJ
CONECT      CAK    3 CAN  CAR  HAK
CONECT      CAL    3 CAO  CAR  HAL
CONECT      CAM    3 NAA  CAG  CAH
CONECT      CAN    3BRAC  CAK  CAP
CONECT      CAO    3BRAD  CAL  CAP
CONECT      CAP    3 NAB  CAN  CAO
CONECT      CAQ    3 CAE  CAI  CAJ
CONECT      CAR    3 CAF  CAK  CAL
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    IW5             30
HETNAM     IW5 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
FORMUL      IW5    C14 H12 Br2 N2

RESIDUE   IW6     36
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAB    4 OAN  HAB HABA HABB
CONECT      NAC    3 CAP HNAC HNAA
CONECT     BRAD    1 CAQ
CONECT     BRAE    1 CAR
CONECT      CAF    3 CAG  CAO  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAJ    3 CAH  CAU  HAJ
CONECT      CAK    3 CAO  CAQ  HAK
CONECT      CAL    3 CAO  CAR  HAL
CONECT      OAM    2 CAA  CAT
CONECT      OAN    2 CAB  CAU
CONECT      CAO    3 CAF  CAK  CAL
CONECT      CAP    3 NAC  CAQ  CAR
CONECT      CAQ    3BRAD  CAK  CAP
CONECT      CAR    3BRAE  CAL  CAP
CONECT      CAS    3 CAG  CAT  CAU
CONECT      CAT    3 CAI  OAM  CAS
CONECT      CAU    3 CAJ  OAN  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    IW6             36
HETNAM     IW6 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]anili
HETNAM   2 IW6 ne
FORMUL      IW6    C16 H15 Br2 N1 O2

RESIDUE   IWD     23
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   H81  H82
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  H92O
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N8
CONECT      H82    1 N8
CONECT     H92O    1 O92
END   
HET    IWD             23
HETSYN     IWD IODO-WILLARDIINE
HETNAM     IWD 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-
HETNAM   2 IWD YL)-PROPIONIC ACID
FORMUL      IWD    C7 H8 I1 N3 O4

RESIDUE   IWH     35
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C9   C10  C14
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C15  HN2 HN2A
CONECT      O2     1 C15
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 N1   C5   H9   H9A
CONECT      C10    3 N1   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N1   O1   C13
CONECT      C15    3 N2   O2   C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    IWH             35
HETNAM     IWH 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carb
HETNAM   2 IWH oxamide
FORMUL      IWH    C15 H16 N2 O2

RESIDUE   IWR     50
CONECT      CAF    3 NAG  CAA  CAE
CONECT      NAG    2 CAF  CAH
CONECT      CAH    3 NAG  CAI  H1
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  CAA  H3
CONECT      CAA    3 CAF  CAJ  CAB
CONECT      CAB    3 CAA  CAC  H4
CONECT      CAC    3 CAB  CAD  H5
CONECT      CAD    3 CAC  CAE  H6
CONECT      CAE    3 CAF  CAD  NAK
CONECT      NAK    3 CAE  CAL  H7
CONECT      CAL    3 NAK  OAM  CAN
CONECT      OAM    1 CAL
CONECT      CAN    3 CAL  CAS  CAR
CONECT      CAS    3 CAN  CAO  H8
CONECT      CAO    3 CAS  CAP  H9
CONECT      CAR    3 CAN  CAQ  H10
CONECT      CAQ    3 CAR  CAP  H11
CONECT      CAP    3 CAO  CAQ  NAT
CONECT      NAT    3 CAP  CAW  CAX
CONECT      CAW    3 NAT  OBE  CAV
CONECT      OBE    1 CAW
CONECT      CAV    4 CAW  CBB  CAU  H12
CONECT      CBB    4 CAV  CBC  CBA  H13
CONECT      CBC    4 CBB  CAY  H14  H15
CONECT      CBA    3 CBB  CAZ  H17
CONECT      CAZ    3 CBA  CAY  H18
CONECT      CAY    4 CBC  CAZ  CAU  H20
CONECT      CAU    4 CAV  CAY  CAX  H21
CONECT      CAX    3 NAT  CAU  OBD
CONECT      OBD    1 CAX
CONECT      H1     1 CAH
CONECT      H2     1 CAI
CONECT      H3     1 CAJ
CONECT      H4     1 CAB
CONECT      H5     1 CAC
CONECT      H6     1 CAD
CONECT      H7     1 NAK
CONECT      H8     1 CAS
CONECT      H9     1 CAO
CONECT      H10    1 CAR
CONECT      H11    1 CAQ
CONECT      H12    1 CAV
CONECT      H13    1 CBB
CONECT      H14    1 CBC
CONECT      H15    1 CBC
CONECT      H17    1 CBA
CONECT      H18    1 CAZ
CONECT      H20    1 CAY
CONECT      H21    1 CAU
END   
HET    IWR             50
HETSYN     IWR 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]d
HETSYN   2 IWR ec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
HETNAM     IWR 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H
HETNAM   2 IWR -4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
FORMUL      IWR    C25 H19 N3 O3

RESIDUE   IX1     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O12  C15
CONECT      O12    2 C7   N13
CONECT      N13    2 O12  C14
CONECT      C14    3 N13  C15  C16
CONECT      C15    3 C7   C14  C9
CONECT      C16    3 C14  O1   O2
CONECT      O1     2 C16  HO1
CONECT      O2     1 C16
CONECT      C8     3 C4   C41  H8
CONECT      C32    3 C33  C37  O3
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O13
CONECT      O11    1 C38
CONECT      O13    2 C38  C39
CONECT      C39    4 O13 H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O3     2 C32  C40
CONECT      C40    4 O3   C41 H401 H402
CONECT      C41    3 C8   C40  H41
CONECT      C9     4 C15  O4   H91  H92
CONECT      O4     2 C9   HO4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO4    1 O4
END   
HET    IX1             50
HETNAM     IX1 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}
HETNAM   2 IX1 PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
FORMUL      IX1    C22 H19 N1 O8

RESIDUE   IX6     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   O29
CONECT      C8     4 C17  N7   C9   H8
CONECT      C15    4 C14  C10  H15 H15A
CONECT      C16    3 C17  C18  H16
CONECT      C17    3 C8   C16  C21
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  O23
CONECT      C21    3 C17  F41  C20
CONECT      C24    4 C14  H24 H24A H24B
CONECT      C27    3 C26  H27 H27A
CONECT      O29    2 C6  HO29
CONECT      C32    3 C34  N7   O33
CONECT      C34    3 C32  C35  N38
CONECT      C35    3 C34  C40  O36
CONECT      C37    3 C39  N38  O36
CONECT      C39    4 C37  H39 H39A H39B
CONECT      C40    4 C35  H40 H40A H40B
CONECT      F41    1 C21
CONECT      C20    3 C19  C21  H20
CONECT      O23    2 C19  C22
CONECT      C22    4 O23  C26  H22 H22A
CONECT      C26    3 C27  C22  C28
CONECT      C28    4 C26  H28 H28A H28B
CONECT      N7     3 C4   C8   C32
CONECT      N38    2 C34  C37
CONECT      O36    2 C35  C37
CONECT      O33    1 C32
CONECT      C9     3 C8   S12  C10
CONECT      S12    4 C9   O30  O31  C13
CONECT      O30    1 S12
CONECT      O31    1 S12
CONECT      C13    4 S12  C14  H13 H13A
CONECT      C14    4 C15  C24  C13  C25
CONECT      C25    4 C14  H25 H25A H25B
CONECT      C10    3 C15  C9   N11
CONECT      N11    3 C5   C10 HN11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO29    1 O29
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN11    1 N11
END   
HET    IX6             73
HETNAM     IX6 (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2
HETNAM   2 IX6 -fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dime
HETNAM   3 IX6 thyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzo
HETNAM   4 IX6 diazepin-6-ol 1,1-dioxide
FORMUL      IX6    C30 H32 F1 N3 O6 S1

RESIDUE   IXD     24
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 S    C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      O1     2 C1   HO1
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O61  O62
CONECT      O1S    2 S   HO1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HO1S    1 O1S
CONECT     HO61    1 O61
END   
HET    IXD             24
HETNAM     IXD 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic a
HETNAM   2 IXD cid
FORMUL      IXD    C6 H8 O9 S1

RESIDUE   IXE     34
CONECT      C3     3 C4   C2   H1
CONECT      C4     3 C3   C8   C5
CONECT      C8     3 C4   N6   N5
CONECT      N6     3 C8   H2   H3
CONECT      N5     2 C8   C7
CONECT      C7     3 N5   N4   N3
CONECT      N4     3 C7   H4   H5
CONECT      N3     2 C7   C5
CONECT      C5     3 C4   N3   N2
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C2   H6
CONECT      C2     3 C3   C6   N1
CONECT      N1     3 C2   C1   C9
CONECT      C1     4 N1   H7   H8   H9
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C11  F2   C13
CONECT      F2     1 C12
CONECT      C13    3 C12  F3   C14
CONECT      F3     1 C13
CONECT      C14    3 C9   C13  H11
CONECT      H1     1 C3
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 N4
CONECT      H5     1 N4
CONECT      H6     1 C6
CONECT      H7     1 C1
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C10
CONECT      H11    1 C14
END   
HET    IXE             34
HETNAM     IXE N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]py
HETNAM   2 IXE rimidine-2,4,6-triamine
FORMUL      IXE    C14 H11 F3 N6

RESIDUE   IXF     43
CONECT      CAA    4 CAV  H1   H2   H3
CONECT      CAV    4 CAA  CAB  CAQ  H4
CONECT      CAB    4 CAV  H5   H6   H7
CONECT      CAQ    3 CAV  CAG  CAF
CONECT      CAG    3 CAQ  CAI  H8
CONECT      CAI    3 CAG  CAR  H9
CONECT      CAF    3 CAQ  CAH  H10
CONECT      CAH    3 CAF  CAR  H11
CONECT      CAR    3 CAI  CAH  NAW
CONECT      NAW    3 CAR  CAC  CAS
CONECT      CAC    4 NAW  H12  H13  H14
CONECT      CAS    3 NAW  CAK  CAJ
CONECT      CAK    3 CAS  C5   H15
CONECT      C5     3 CAK  C6   C4
CONECT      C6     3 C5   NAE  N1
CONECT      NAE    3 C6   H16  H17
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAD  N3
CONECT      NAD    3 C2   H18  H19
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAL
CONECT      NAL    2 C4   CAJ
CONECT      CAJ    3 CAS  NAL  H20
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAV
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAG
CONECT      H9     1 CAI
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAK
CONECT      H16    1 NAE
CONECT      H17    1 NAE
CONECT      H18    1 NAD
CONECT      H19    1 NAD
CONECT      H20    1 CAJ
END   
HET    IXF             43
HETNAM     IXF N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]py
HETNAM   2 IXF rimidine-2,4,6-triamine
FORMUL      IXF    C17 H20 N6

RESIDUE   IXG     34
CONECT      CAQ    3 CAG  CAF  H1
CONECT      CAG    3 CAQ  CAI  H2
CONECT      CAI    3 CAG  CAR  H3
CONECT      CAF    3 CAQ  CAH  H4
CONECT      CAH    3 CAF  CAR  H5
CONECT      CAR    3 CAI  CAH  NAW
CONECT      NAW    3 CAR  CAC  CAS
CONECT      CAC    4 NAW  H6   H7   H8
CONECT      CAS    3 NAW  CAK  CAJ
CONECT      CAK    3 CAS  C5   H9
CONECT      C5     3 CAK  C6   C4
CONECT      C6     3 C5   NAE  N1
CONECT      NAE    3 C6   H10  H11
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   NAD  N3
CONECT      NAD    3 C2   H12  H13
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAL
CONECT      NAL    2 C4   CAJ
CONECT      CAJ    3 CAS  NAL  H14
CONECT      H1     1 CAQ
CONECT      H2     1 CAG
CONECT      H3     1 CAI
CONECT      H4     1 CAF
CONECT      H5     1 CAH
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAK
CONECT      H10    1 NAE
CONECT      H11    1 NAE
CONECT      H12    1 NAD
CONECT      H13    1 NAD
CONECT      H14    1 CAJ
END   
HET    IXG             34
HETNAM     IXG N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-tr
HETNAM   2 IXG iamine
FORMUL      IXG    C14 H14 N6

RESIDUE   IXH     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     4 C2   N1   H3   H3A
CONECT      C4     4 C5   N1   H4   H4A
CONECT      C5     4 C4   C6   N6   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   N4   N5
CONECT      C14    3 C15  N2   H14
CONECT      C15    3 C14  C16  C28
CONECT      C16    3 C15  C17  O1
CONECT      C17    3 C16  C18  C29
CONECT      C18    3 C17  N3   H18
CONECT      C19    3 C20  C27  N3
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C19  C26  H27
CONECT      C28    3 C15  N3   N4
CONECT      C29    3 C17  N7   O2
CONECT      N1     3 C3   C4   C7
CONECT      N2     2 C13  C14
CONECT      N3     3 C18  C19  C28
CONECT      N4     2 C13  C28
CONECT      N5     3 C10  C13  HN5
CONECT      N6     3 C2   C5   HN6
CONECT      N7     3 C29  HN7 HN7A
CONECT      O1     1 C16
CONECT      O2     1 C29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
END   
HET    IXH             69
HETNAM     IXH 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimeth
HETNAM   2 IXH ylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[
HETNAM   3 IXH 2,3-d]pyrimidine-6-carboxamide
FORMUL      IXH    C29 H31 N7 O2

RESIDUE   IXM     32
CONECT      C1     3 C2   C3   C11
CONECT      C2     3 C1   C13  N24
CONECT      C3     3 C1   N4   C5
CONECT      N4     3 C3   C13  HN4
CONECT      C5     3 C3   C7   HC5
CONECT      C7     3 C5   C9   HC7
CONECT      C9     3 C7   C11  HC9
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C2   N4   C14
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H16
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C22
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      O23    1 C15
CONECT      N24    2 C2   O39
CONECT      O39    2 N24  H39
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H11    1 C11
CONECT      H16    1 N16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H39    1 O39
END   
HET    IXM             32
HETSYN     IXM INDIRUBIN-3'-MONOXIME
HETNAM     IXM (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
FORMUL      IXM    C16 H11 N3 O2

RESIDUE   IXN     92
CONECT      S      4 O1P  O2P  O5'  NHS
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N33
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      O9     1 C21
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 S
CONECT      C1S    3 C21  C2S  C6S
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C21    3 O9   C1S  NHS
CONECT      O2P    1 S
CONECT      C2S    3 C1S  O2S  C3S
CONECT      O2S    2 C2S HO2S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N33    3 C2   N34  C37
CONECT      N34    2 N33  N35
CONECT      N35    2 N34  C36
CONECT      C36    3 N35  C37  C38
CONECT      C37    3 N33  C36  H37
CONECT      C38    4 C36  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C3S    3 C2S  C4S  H3S
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C29  H46 H46A
CONECT      C4S    3 C3S  C5S  H4S
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 S    C5'
CONECT      C5S    3 C4S  C6S  H5S
CONECT      C6S    3 C1S  C5S  H6S
CONECT      NHS    3 S    C21 HNHS
CONECT      C29    4 C46  C30 H371 H381
CONECT      C30    4 C29  C31 H391 H401
CONECT      C31    4 C30 H411 H421 H431
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HO2S    1 O2S
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H3S    1 C3S
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H4S    1 C4S
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5S    1 C5S
CONECT      H6S    1 C6S
CONECT     HNHS    1 NHS
CONECT     H371    1 C29
CONECT     H381    1 C29
CONECT     H391    1 C30
CONECT     H401    1 C30
CONECT     H411    1 C31
CONECT     H421    1 C31
CONECT     H431    1 C31
END   
HET    IXN             92
HETSYN     IXN 2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybe
HETSYN   2 IXN nzoyl)sulfamoyl]adenosine
HETNAM     IXN 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyph
HETNAM   2 IXN enyl)carbonyl]sulfamoyl}adenosine
FORMUL      IXN    C31 H43 N9 O8 S1

RESIDUE   IXO     31
CONECT      C01    4 N02 H101 H201 H301
CONECT      N02    4 C01  C03  C04  C05
CONECT      C03    4 N02 H103 H203 H303
CONECT      C04    4 N02 H104 H204 H304
CONECT      C05    4 N02  C06 H105 H205
CONECT      C06    2 C05  C07
CONECT      C07    2 C06  C08
CONECT      C08    4 C07  O09 H108 H208
CONECT      O09    2 C08  C10
CONECT      C10    3 O09  N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    4 O12  C14 H113 H213
CONECT      C14    4 C10  C13 H114 H214
CONECT     H101    1 C01
CONECT     H201    1 C01
CONECT     H301    1 C01
CONECT     H103    1 C03
CONECT     H203    1 C03
CONECT     H303    1 C03
CONECT     H104    1 C04
CONECT     H204    1 C04
CONECT     H304    1 C04
CONECT     H105    1 C05
CONECT     H205    1 C05
CONECT     H108    1 C08
CONECT     H208    1 C08
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
END   
HET    IXO             31
HETSYN     IXO Iperoxo
HETNAM     IXO 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2
HETNAM   2 IXO -yn-1-aminium
FORMUL      IXO    C10 H17 N2 O2 1+

RESIDUE   IXS     90
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C22  N24
CONECT      O1     1 S1
CONECT      C22    4 S1  H221 H222 H223
CONECT      N24    3 S1   C29  C19
CONECT      C29    4 N24 H291 H292 H293
CONECT      C19    3 N24  C20  C18
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C20  C14  C16
CONECT      C14    3 C15  O5   N13
CONECT      O5     1 C14
CONECT      N13    3 C14  C12 HN13
CONECT      C12    4 N13  C50  C5   H12
CONECT      C50    4 C12 H501 H502 H503
CONECT      C5     3 C12  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   F1
CONECT      F1     1 C2
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  C34
CONECT      C16    3 C15  C17  H16
CONECT      C34    3 C17  O4   N35
CONECT      O4     1 C34
CONECT      N35    3 C34  C36 HN35
CONECT      C36    4 N35  C56  C37  H36
CONECT      C56    4 C36  C58 H561 H562
CONECT      C58    3 C56  C65  C61
CONECT      C65    3 C58  C64  H65
CONECT      C64    3 C65  C63  H64
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C63  C61  H62
CONECT      C61    3 C58  C62  H61
CONECT      C37    4 C36  N38 H371 H372
CONECT      N38    3 C37  C39 HN38
CONECT      C39    4 N38  C8   C1   H39
CONECT      C8     4 C39  H81  H82  H83
CONECT      C1     3 C39  O3   N9
CONECT      O3     1 C1
CONECT      N9     3 C1   C10  HN9
CONECT      C10    4 N9   C51 H101 H102
CONECT      C51    4 C10  C52  C53  H51
CONECT      C52    4 C51 H521 H522 H523
CONECT      C53    4 C51 H531 H532 H533
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H20    1 C20
CONECT     HN13    1 N13
CONECT      H12    1 C12
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H51    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    IXS             90
HETNAM     IXS N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-
HETNAM   2 IXS oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]
HETNAM   3 IXS -5-[methyl(methylsulfonyl)amino]isophthalamide
FORMUL      IXS    C34 H44 F1 N5 O5 S1

RESIDUE   IXW     19
CONECT      O2     1 C3
CONECT      C3     3 O2   O1   C4
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H1   H2
CONECT      C1     4 C2   H3   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   O3   C6   H8
CONECT      O3     2 C5   C6
CONECT      C6     4 C5   O3   H9   H10
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
END   
HET    IXW             19
HETNAM     IXW ethyl (2S)-oxiran-2-ylacetate
FORMUL      IXW    C6 H10 O3

RESIDUE   IXX     45
CONECT      C11    3 C10  N1   C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C12  H7
CONECT      C2     3 C3   C1   H2
CONECT      C6     4 C5   C12  H61  H62
CONECT      C5     4 C6   C13  H51  H52
CONECT      N1     3 C11  C14  C15
CONECT      C3     3 C2   C4   H3
CONECT      N2     3 C17  C18  C19
CONECT      C4     3 C3   C13  H4
CONECT      C1     3 C2   C14  H1
CONECT      C12    3 C11  C7   C6
CONECT      C13    3 C5   C4   C14
CONECT      C14    3 N1   C1   C13
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 N2   C16 H171 H172
CONECT      C18    4 N2  H181 H182 H183
CONECT      C19    4 N2  H191 H192 H193
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H52    1 C5
CONECT      H62    1 C6
END   
HET    IXX             45
HETSYN     IXX 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f
HETSYN   2 IXX ]azepine
HETNAM     IXX 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMI
HETNAM   2 IXX NE
FORMUL      IXX    C19 H24 N2

RESIDUE   IYG     36
CONECT      CAN    4 CN  HAN1 HAN2 HAN3
CONECT      CN     3 CAN  ON   N
CONECT      ON     1 CN
CONECT      N      3 CN   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H1O
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C    CAT  HT1
CONECT      CAT    4 NT   CT  HAT1 HAT2
CONECT      CT     3 CAT  OT1  OT2
CONECT      OT1    1 CT
CONECT      OT2    2 CT   HXT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      H1O    1 OH
CONECT      HT1    1 NT
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HXT    1 OT2
END   
HET    IYG             36
HETNAM     IYG N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYCINE
FORMUL      IYG    C13 H14 I2 N2 O5

RESIDUE   IYP     26
CONECT      OP4    2 P    H1
CONECT      P      4 OP4  OP5  OP6  OP1
CONECT      OP5    2 P    H2
CONECT      OP6    1 P
CONECT      OP1    2 P    C1
CONECT      C1     4 OP1  C2   H3   H4
CONECT      C2     4 C1   O2   C3   H5
CONECT      O2     2 C2   H6
CONECT      C3     4 C2   O3   C4   H7
CONECT      O3     2 C3   H8
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   C6   H9
CONECT      C6     3 N2   N1   H10
CONECT      N1     2 C6   C5
CONECT      C5     3 C4   N1   H12
CONECT      H1     1 OP4
CONECT      H2     1 OP5
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 O2
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 N2
CONECT      H10    1 C6
CONECT      H12    1 C5
END   
HET    IYP             26
HETNAM     IYP (2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydr
HETNAM   2 IYP ogen phosphate
FORMUL      IYP    C6 H11 N2 O6 P1

RESIDUE   IYR     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CC   HB2  HB3
CONECT      CC     3 CB   CD   CH
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   IE   CF
CONECT      IE     1 CE
CONECT      CF     3 CE   OF   CG
CONECT      OF     2 CF   HF
CONECT      CG     3 CF   CH   HG
CONECT      CH     3 CC   CG   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HF     1 OF
CONECT      HG     1 CG
CONECT      HH     1 CH
CONECT      HXT    1 OXT
END   
HET    IYR             24
HETNAM     IYR 3-IODO-TYROSINE
FORMUL      IYR    C9 H10 I1 N1 O3

RESIDUE   IYT     43
CONECT      CAN    4 CN  HAN1 HAN2 HAN3
CONECT      CN     3 CAN  ON   N
CONECT      ON     1 CN
CONECT      N      3 CN   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C    CAT  HNT
CONECT      CAT    4 NT   CBT  CT   HAT
CONECT      CBT    4 CAT  OGT  CGT  HBT
CONECT      OGT    2 CBT  HGT
CONECT      CGT    4 CBT HGT1 HGT2 HGT3
CONECT      CT     3 CAT  OX1  OX2
CONECT      OX1    2 CT   HX1
CONECT      OX2    1 CT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HNT    1 NT
CONECT      HAT    1 CAT
CONECT      HBT    1 CBT
CONECT      HGT    1 OGT
CONECT     HGT1    1 CGT
CONECT     HGT2    1 CGT
CONECT     HGT3    1 CGT
CONECT      HX1    1 OX1
END   
HET    IYT             43
HETSYN     IYT THREONINE DERIVATIVE
HETNAM     IYT N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE
FORMUL      IYT    C15 H18 I2 N2 O6

RESIDUE   IYX     40
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   S9
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   S9   C20
CONECT      S9     2 C2   C8
CONECT      C10    3 C5   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  O16
CONECT      C15    3 C13  C14  O18
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      O18    2 C15  C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      C20    4 C8   N21  N22  H20
CONECT      N21    3 C20 HN21 HN2A
CONECT      N22    3 C20 HN2C HN2D
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT     HN2C    1 N22
CONECT     HN2D    1 N22
CONECT      H20    1 C20
END   
HET    IYX             40
HETNAM     IYX 1-[5-(3,4-dimethoxyphenyl)-1-benzothiophen-2-yl]methane
HETNAM   2 IYX diamine
FORMUL      IYX    C17 H18 N2 O2 S1

RESIDUE   IYZ     41
CONECT      CAJ    4 CAK  CAV HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAV HAK1 HAK2
CONECT      CAV    4 CAJ  CAK  CAL  HAV
CONECT      CAL    4 CAV  NAO HAL1 HAL2
CONECT      NAO    3 CAL  CAS  HAO
CONECT      CAS    3 NAO  CAF  NAN
CONECT      CAF    3 CAS  CAG  HAF
CONECT      CAG    3 CAF  CAU  HAG
CONECT      NAN    2 CAS  NAW
CONECT      NAW    3 NAN  CAU  CAT
CONECT      CAU    3 CAG  NAW  NAM
CONECT      NAM    2 CAU  CAH
CONECT      CAH    3 NAM  CAT  HAH
CONECT      CAT    3 NAW  CAH  CAR
CONECT      CAR    3 CAT  CAI  CAE
CONECT      CAI    3 CAR  CAQ  HAI
CONECT      CAE    3 CAR  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAQ  HAD
CONECT      CAQ    3 CAI  CAD  CAP
CONECT      CAP    3 CAQ  CAA  OAB
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      OAB    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAV    1 CAV
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAO    1 NAO
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    IYZ             41
HETSYN     IYZ IMIDAZOPYRIDAZIN 1
HETNAM     IYZ 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZ
HETNAM   2 IYZ IN-3-YL}PHENYL)ETHANONE
FORMUL      IYZ    C18 H18 N4 O1

RESIDUE   IZ1     64
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C23    3 C4   N11  C27
CONECT      C4     3 C23  N13  HA
CONECT      N11    2 C23  C25
CONECT      C25    3 N11  N13  C22
CONECT      N13    3 C4   C25  HB
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C27  H20
CONECT      C27    3 C23  C20  C5
CONECT      C5     3 C27  C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      C22    4 C21  C25  N45  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C18    4 C24  F3   F1   F2
CONECT      C24    3 C18  C26  C7
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      F3     1 C18
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      HA     1 C4
CONECT      HB     1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT      H45    1 N45
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    IZ1             64
HETNAM     IZ1 N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl
HETNAM   2 IZ1 ]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluo
HETNAM   3 IZ1 romethyl)benzenesulfonamide
FORMUL      IZ1    C27 H23 F3 N4 O5 S2

RESIDUE   IZ2     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      C23    3 C4   N11  C5
CONECT      C4     3 C23  N13  HA
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    3 C4   C25  HB
CONECT      C5     4 C23  C20 H5C1 H5C2
CONECT      C17    3 C18  C6   H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C5   C19  C27
CONECT      C27    3 C20  C6   H27
CONECT      C6     3 C17  C27  H6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C24    3 C26  C7   H24
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   C29
CONECT      C29    4 C10  F4   F6   F5
CONECT      F4     1 C29
CONECT      F6     1 C29
CONECT      F5     1 C29
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      HA     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HB     1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    IZ2             67
HETNAM     IZ2 N-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-di
HETNAM   2 IZ2 oxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluo
HETNAM   3 IZ2 romethyl)benzenesulfonamide
FORMUL      IZ2    C28 H25 F3 N4 O5 S2

RESIDUE   IZ3     62
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C23    3 C4   N11  C18
CONECT      C4     2 C23  N13
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      F1     1 C24
CONECT      C24    3 F1   C26  C7
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C27  H20
CONECT      C27    3 C20  C5   C18
CONECT      C5     3 C27  C6   F2
CONECT      C6     3 C17  C5   H6
CONECT      C18    4 C23  C27 H181 H182
CONECT      F2     1 C5
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT      H20    1 C20
END   
HET    IZ3             62
HETNAM     IZ3 3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-
HETNAM   2 IZ3 2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phen
HETNAM   3 IZ3 yl]ethyl]benzenesulfonamide
FORMUL      IZ3    C27 H22 F2 N4 O5 S2

RESIDUE   IZ4     69
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C23    4 C4   N11  C18  H23
CONECT      C4     4 C23  N13 H4C1 H4C2
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    3 C4   C25  HA
CONECT      F1     1 C24
CONECT      C24    3 F1   C26  C7
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C27    4 C18  C19 H271 H272
CONECT      C18    4 C23  C27 H181 H182
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C27  C17  C20
CONECT      C20    3 C19  C28  H20
CONECT      C28    3 C20  C5   H28
CONECT      C5     3 C28  C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H23    1 C23
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 N13
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H17    1 C17
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT      H5     1 C5
END   
HET    IZ4             69
HETNAM     IZ4 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl
HETNAM   2 IZ4 ]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imida
HETNAM   3 IZ4 zol-2-yl]ethyl}-3-fluorobenzenesulfonamide
FORMUL      IZ4    C28 H29 F1 N4 O5 S2

RESIDUE   IZ5     70
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C23    3 C4   N11  C5
CONECT      C4     3 C23  N13  HA
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    3 C4   C25  HB
CONECT      C24    3 C26  C7   H24
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   F1
CONECT      C5     4 C23  C30 H5C1 H5C2
CONECT      C17    3 C18  C6   H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C27  H20
CONECT      C27    3 C20  C6   C29
CONECT      C6     3 C17  C27  H6
CONECT      F1     1 C10
CONECT      C30    4 C5   C29 H301 H302
CONECT      C29    4 C27  C30 H291 H292
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      HA     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HB     1 N13
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    IZ5             70
HETNAM     IZ5 N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl
HETNAM   2 IZ5 ]phenyl}-1-[4-(3-phenylpropyl)-1H-imidazol-2-yl]ethyl}-
HETNAM   3 IZ5 3-fluorobenzenesulfonamide
FORMUL      IZ5    C29 H29 F1 N4 O5 S2

RESIDUE   IZA     39
CONECT      O0     1 C11
CONECT      C11    3 O0   N2   C10
CONECT      N2     3 C11  C12  HN2
CONECT      C12    3 N2   C13  H12
CONECT      C13    3 C12  C9   H13
CONECT      C9     3 C13  C1   C10
CONECT      C1     3 C9   C0   N0
CONECT      C10    3 C11  C9   C8
CONECT      C8     3 C10  C7   C3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   F1   C5
CONECT      F1     1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   C0
CONECT      C0     3 C1   C3   N1
CONECT      N1     2 C0   C2
CONECT      C2     3 N1   N0   C14
CONECT      N0     3 C1   C2   HN0
CONECT      C14    4 C2   C17  C16  C15
CONECT      C17    4 C14 H171 H172 H173
CONECT      C16    4 C14 H161 H162 H163
CONECT      C15    4 C14 H151 H152 H153
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN0    1 N0
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    IZA             39
HETSYN     IZA 2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IM
HETSYN   2 IZA IDAZ[4,5-F]ISOQUINOLIN-7-ONE
HETNAM     IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5
HETNAM   2 IZA -F]ISOQUINOLINE-7-ONE
FORMUL      IZA    C18 H16 F1 N3 O1

RESIDUE   IZB     67
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C17    3 C19  C6   H17
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  N13
CONECT      N13    2 C4   C25
CONECT      C18    4 O3   C27 H181 H182
CONECT      O3     2 C18  C24
CONECT      C24    3 O3   C26  C7
CONECT      C26    3 C24  N5   C10
CONECT      N5     3 C26  C27  C20
CONECT      C27    4 C18  N5  H271 H272
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C20    4 N5  H201 H202 H203
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 N11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    IZB             67
HETNAM     IZB N-[(1S)-1-(1H-BENZIMIDAZOL-2-YL)-2-{4-[(5S)-1,1-DIOXIDO
HETNAM   2 IZB -3-OXOISOTHIAZOLIDIN-5-YL]PHENYL}ETHYL]-4-METHYL-3,4-DI
HETNAM   3 IZB HYDRO-2H-1,4-BENZOXAZINE-7-SULFONAMIDE
FORMUL      IZB    C27 H27 N5 O6 S2

RESIDUE   IZC     15
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      N1     2 C2   C5
CONECT      N3     2 C2   C4
CONECT      C2     4 N1   N3   H21  H22
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     3 O1   O2   C6
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    IZC             15
HETSYN     IZC IMIDAZOLE-4-ACETIC ACID
HETNAM     IZC 2H-IMIDAZOL-4-YLACETIC ACID
FORMUL      IZC    C5 H6 N2 O2

RESIDUE   IZD     60
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  C25  N45  H22
CONECT      C25    3 C22  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25 H271 H272
CONECT      N45    3 C22  C47  H45
CONECT      C47    3 N45  C48  O49
CONECT      C48    4 C47  N51  C4   H48
CONECT      O49    1 C47
CONECT      N51    3 C48  C67  H51
CONECT      C4     4 C48  C5  H4C1 H4C2
CONECT      C5     3 C4   C30  C34
CONECT      C30    3 C5   C31  H30
CONECT      C31    3 C30  C6   H31
CONECT      C6     3 C31  C33  H6
CONECT      C33    3 C6   C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      C67    3 N51  O70  C71
CONECT      O70    1 C67
CONECT      C71    4 C67 H711 H712 H713
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H45    1 N45
CONECT      H48    1 C48
CONECT      H51    1 N51
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H6     1 C6
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
END   
HET    IZD             60
HETNAM     IZD ISOTHIAZOLIDINONE ANALOG
FORMUL      IZD    C23 H26 N4 O6 S1

RESIDUE   IZE     52
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  C7   H45
CONECT      C17    3 C19  C6   C28
CONECT      C19    3 C17  C23  H19
CONECT      C23    3 C19  C4   N11
CONECT      C4     3 C23  C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C17  C5   H6
CONECT      N11    2 C23  C25
CONECT      C25    3 C22  N11  N13
CONECT      N13    3 C4   C25  HA
CONECT      C28    4 C17  F1   F3   F2
CONECT      F1     1 C28
CONECT      F3     1 C28
CONECT      F2     1 C28
CONECT      C7     3 N45  C8   O1
CONECT      C8     4 C7   F4   F6   F5
CONECT      O1     1 C7
CONECT      F4     1 C8
CONECT      F6     1 C8
CONECT      F5     1 C8
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 N13
END   
HET    IZE             52
HETNAM     IZE N-{(1S)-2-{4-[(5R)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL
HETNAM   2 IZE ]PHENYL}-1-[5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]ET
HETNAM   3 IZE HYL}-2,2,2-TRIFLUOROACETAMIDE
FORMUL      IZE    C21 H16 F6 N4 O4 S1

RESIDUE   IZF     81
CONECT      C1     4 C2   S5   C11  H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   N4   O9
CONECT      N4     3 C3   S5   H4
CONECT      S5     4 C1   N4   O6   O7
CONECT      O6     1 S5
CONECT      O7     1 S5
CONECT      O9     1 C3
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  CL1
CONECT      C21    4 C14  C22 H211 H212
CONECT      C22    4 C21  N45  C25  H22
CONECT      N45    3 C22  S1   H45
CONECT      S1     4 N45  O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C23    4 N11  C18 H231 H232
CONECT      N11    3 C23  C25  H11
CONECT      C25    3 C22  N11  O3
CONECT      C24    3 C26  C7   H24
CONECT      C26    3 C24  C10  H26
CONECT      C7     3 C24  C8   H7
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C26  C9   H10
CONECT      C27    4 C18  C4  H271 H272
CONECT      C18    4 C23  C27 H181 H182
CONECT      O3     1 C25
CONECT      CL1    1 C16
CONECT      C4     4 C27  C5  H4C1 H4C2
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      C32    3 C33  C37  O5
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  O14
CONECT      C37    3 C32  C36  C38
CONECT      C38    3 C37  O11  O4
CONECT      O11    1 C38
CONECT      O4     2 C38  C39
CONECT      C39    4 O4  H391 H392 H393
CONECT      O14    2 C36  H14
CONECT      O5     2 C5   C32
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H45    1 N45
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H11    1 N11
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H14    1 O14
END   
HET    IZF             81
HETNAM     IZF METHYL 2-{[5-({3-CHLORO-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHI
HETNAM   2 IZF AZOLIDIN-5-YL]-N-(PHENYLSULFONYL)-L-PHENYLALANYL}AMINO)
HETNAM   3 IZF PENTYL]OXY}-6-HYDROXYBENZOATE
FORMUL      IZF    C31 H34 Cl1 N3 O10 S2

RESIDUE   IZG     43
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C28
CONECT      C3     3 N2   N4   C15
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     3 C5   C7   C13
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   O10  C11  H8
CONECT      O10    2 C8  HO10
CONECT      C11    4 C8   O12  H11 H11A
CONECT      O12    2 C11 HO12
CONECT      C13    3 N6   O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C3   C13  C16
CONECT      C16    3 C15  N17  C26
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  I22  C23
CONECT      I22    1 C21
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C18  C23  F25
CONECT      F25    1 C24
CONECT      C26    3 C16  F27  C28
CONECT      F27    1 C26
CONECT      C28    3 N2   C26  O29
CONECT      O29    1 C28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO12    1 O12
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
END   
HET    IZG             43
HETNAM     IZG 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-io
HETNAM   2 IZG dophenyl)amino]-8-methylpyrido[2,3-d]pyrimidine-4,7(3H,
HETNAM   3 IZG 8H)-dione
FORMUL      IZG    C17 H15 F2 I1 N4 O4

RESIDUE   IZN     41
CONECT      N1     3 C1   C4   C10
CONECT      C1     4 N1   C2  H11C H12C
CONECT      C2     4 C1   C12 H21C H22C
CONECT      C3     3 C7   C8   H3
CONECT      C4     4 N1   C5   C8   C11
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7   O3   H6
CONECT      C7     4 C3   C6  H71C H72C
CONECT      C8     3 C3   C4   C9
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 N1   C9  H101 H102
CONECT      C11    3 C4   C12  C15
CONECT      C12    3 C2   C11  C13
CONECT      C13    4 C12  O2   H13 H131
CONECT      C14    3 C15  O1   O2
CONECT      C15    4 C11  C14  H15 H151
CONECT      O1     1 C14
CONECT      O2     2 C13  C14
CONECT      O3     2 C6   C16
CONECT      C16    4 O3  H161 H162 H163
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H15    1 C15
CONECT     H151    1 C15
CONECT      H13    1 C13
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    IZN             41
HETSYN     IZN (2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-
HETSYN   2 IZN benzo[i]pyrano[3,4-g]indolizin-12-one
HETNAM     IZN (4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-p
HETNAM   2 IZN yrano[4',3':3,4]pyrido[2,1-i]indol-3-one
FORMUL      IZN    C16 H21 N1 O3

RESIDUE   IZO     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     2 CG   CE
CONECT      CE     2 CD   HE
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE     1 CE
END   
HET    IZO             18
HETNAM     IZO (2S)-2-AMINOHEX-5-YNOIC ACID
FORMUL      IZO    C6 H9 N1 O2

RESIDUE   IZP     33
CONECT      C1     3 O1   O2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     4 C3   C11  H2   H2A
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      C6     4 C1   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    IZP             33
HETSYN     IZP (R)-Ibuprofen
HETNAM     IZP (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
FORMUL      IZP    C13 H18 O2

RESIDUE   IZX     51
CONECT      C1     3 C2   C3   C7
CONECT      C2     3 C1   C4   S9
CONECT      C3     3 C1   C5   O13
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   S9   C10
CONECT      S9     2 C2   C8
CONECT      C10    4 C8   N11  N12  H10
CONECT      N11    3 C10 HN1C HN1D
CONECT      N12    3 C10 HN12 HN1A
CONECT      O13    2 C3   C14
CONECT      C14    4 O13  C15  C21  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  H20
CONECT      C21    3 C14  O22  N24
CONECT      O22    2 C21  N23
CONECT      N23    2 O22  C25
CONECT      N24    2 C21  C25
CONECT      C25    3 N23  N24  C26
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C26  C29  H27
CONECT      C28    3 C26  C30  H28
CONECT      C29    3 C27  C31  H29
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C29  C30  H31
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN1C    1 N11
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H10    1 C10
CONECT     HN1D    1 N11
END   
HET    IZX             51
HETNAM     IZX 1-{4-[(R)-phenyl(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]
HETNAM   2 IZX -1-benzothiophen-2-yl}methanediamine
FORMUL      IZX    C24 H20 N4 O2 S1

RESIDUE   IZZ     44
CONECT      OAR    2 CAT HOAR
CONECT      CAT    4 OAR  CAM  HAT HATA
CONECT      CAM    4 CAT  CAO  NAJ  HAM
CONECT      CAO    4 CAM  CAW  CAV  HAO
CONECT      CAW    4 CAO  HAW HAWA HAWB
CONECT      CAV    4 CAO  HAV HAVA HAVB
CONECT      NAJ    3 CAM  CAG HNAJ
CONECT      CAG    3 NAJ  CAK  NAC
CONECT      CAK    3 CAG  CAI  HAK
CONECT      CAI    3 CAK  CAD  HAI
CONECT      NAC    2 CAG  NAA
CONECT      NAA    3 NAC  CAD  CAB
CONECT      CAD    3 CAI  NAA  NAE
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAE  CAB  HAF
CONECT      CAB    3 NAA  CAF  CAH
CONECT      CAH    3 CAB  CAL  CAQ
CONECT      CAL    3 CAH  CAN  HAL
CONECT      CAQ    3 CAH  CAS  HAQ
CONECT      CAS    3 CAQ  CAU  HAS
CONECT      CAU    3 CAS  CAN  HAU
CONECT      CAN    3 CAL  CAU  NAP
CONECT      NAP    3 CAN HNAP HNAA
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT     HNAP    1 NAP
CONECT     HNAA    1 NAP
END   
HET    IZZ             44
HETNAM     IZZ (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]
HETNAM   2 IZZ amino}-3-methylbutan-1-ol
FORMUL      IZZ    C17 H21 N5 O1

RESIDUE   J01     23
CONECT      O2     1 C5
CONECT      C5     3 O2   C4   N1
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   N1   O1   H3
CONECT      N1     3 C5   C3   C2
CONECT      O1     2 C3   C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     4 N1   C1   C8   H2
CONECT      C8     3 C2   O5   O4
CONECT      O5     1 C8
CONECT      O4     2 C8   H4
CONECT      C6     3 C1   C7   H6
CONECT      C7     4 C6   O3  H7C1 H7C2
CONECT      O3     2 C7   HA
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HA     1 O3
END   
HET    J01             23
HETSYN     J01 CLAVULANIC ACID
HETNAM     J01 (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABIC
HETNAM   2 J01 YCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
FORMUL      J01    C8 H9 N1 O5

RESIDUE   J07     51
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  N03 H021 H022
CONECT      N03    3 C02  C04 HN03
CONECT      C04    3 N03  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  C07  C11
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10  N12  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 N06  C10 H111 H112
CONECT      N12    3 C09  C13 HN12
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  CL1
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C13  C17
CONECT      CL1    1 C16
CONECT      C20    3 C15  C21  C28
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  N27
CONECT      N27    3 C26  C28 HN27
CONECT      C28    3 C20  N27  H28
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     HN03    1 N03
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN27    1 N27
CONECT      H28    1 C28
END   
HET    J07             51
HETNAM     J07 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-e
HETNAM   2 J07 thylpiperidine-1-carboxamide
FORMUL      J07    C20 H23 Cl1 N6 O1

RESIDUE   J0J     63
CONECT      N03    3 C02 HN03 HN0A
CONECT      C02    4 N03  C01  C04  H02
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C04    3 C02  O05  N06
CONECT      O05    1 C04
CONECT      N06    3 C04  C07 HN06
CONECT      C07    4 N06  C30  C08  H07
CONECT      C30    3 C07  O31  O32
CONECT      O31    1 C30
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    3 C09  O11  N12
CONECT      O11    1 C10
CONECT      O32    2 C30 HO32
CONECT      C22    3 C13  O23  N24
CONECT      C13    4 C22  C14  N12  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C19  N18  H17
CONECT      C19    3 C17  O20  O21
CONECT      O23    1 C22
CONECT      O20    1 C19
CONECT      O21    2 C19 HO21
CONECT      N12    3 C10  C13 HN12
CONECT      N18    3 C17 HN18 HN1A
CONECT      N24    3 C22  C25 HN24
CONECT      C25    4 N24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    3 C25  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT      H02    1 C02
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN06    1 N06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     HO32    1 O32
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO21    1 O21
CONECT     HN12    1 N12
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO29    1 O29
END   
HET    J0J             63
HETNAM     J0J D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carbox
HETNAM   2 J0J yethyl]amino}-1-oxohexan-2-yl]-D-glutamine
FORMUL      J0J    C18 H31 N5 O9

RESIDUE   J0Z     21
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    3 CAA  OAB  OAI
CONECT      OAB    1 CAJ
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAK  HAH HAHA
CONECT      CAK    3 CAH  CAF  CAG
CONECT      CAF    3 CAK  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAK  CAE  HAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
END   
HET    J0Z             21
HETNAM     J0Z benzyl acetate
FORMUL      J0Z    C9 H10 O2

RESIDUE   J11     57
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C3'  HN1
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      N11    2 C21  C61
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 N11  C31  C71
CONECT      C3'    4 N1   C2'  C4'  H3'
CONECT      C31    3 C21  C41  H31
CONECT      C4'    4 C3'  C5'  C71  H4'
CONECT      C41    3 C31  C51  C81
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 N11  C51  N61
CONECT      N61    3 C61 HN61 HN6A
CONECT      C71    4 C21  C4'  H71 H71A
CONECT      C81    4 C41  H81 H81A H81B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H51    1 C51
CONECT     HN61    1 N61
CONECT     HN6A    1 N61
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    J11             57
HETSYN     J11 N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth
HETSYN   2 J11 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-
HETSYN   3 J11 diamine tetrahydrochloride
HETNAM     J11 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr
HETNAM   2 J11 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia
HETNAM   3 J11 mine
FORMUL      J11    C21 H30 F1 N5

RESIDUE   J12     86
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N40
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  O17  N18
CONECT      O17    1 C13
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      N40    3 C9   C41  H40
CONECT      C41    3 N40  O44  C42
CONECT      O44    1 C41
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      S      2 C43  C46
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 S    C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 S    C45  H46
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT      H40    1 N40
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
END   
HET    J12             86
HETNAM     J12 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-T
HETNAM   2 J12 HIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXY
HETNAM   3 J12 METHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
FORMUL      J12    C29 H43 N5 O8 S1

RESIDUE   J14     57
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C3'  HN1
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      N11    2 C21  C61
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 N11  C31  C71
CONECT      C3'    4 N1   C2'  C4'  H3'
CONECT      C31    3 C21  C41  H31
CONECT      C4'    4 C3'  C5'  C71  H4'
CONECT      C41    3 C31  C51  C81
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 N11  C51  N61
CONECT      N61    3 C61 HN61 HN6A
CONECT      C71    4 C21  C4'  H71 H71A
CONECT      C81    4 C41  H81 H81A H81B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H51    1 C51
CONECT     HN61    1 N61
CONECT     HN6A    1 N61
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    J14             57
HETSYN     J14 N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth
HETSYN   2 J14 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-
HETSYN   3 J14 diamine tetrahydrochloride
HETNAM     J14 N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr
HETNAM   2 J14 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia
HETNAM   3 J14 mine
FORMUL      J14    C21 H30 F1 N5

RESIDUE   J15     74
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N14  C10
CONECT      N14    3 C9   O15  O16
CONECT      O15    1 N14
CONECT      O16    1 N14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  N18  O17
CONECT      N18    3 C13  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C28  C26
CONECT      C28    4 N25  C35 H281 H282
CONECT      C35    4 C28  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36 H371 H372
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      O17    1 C13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    J15             74
HETNAM     J15 N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR
HETNAM   2 J15 O-5-(GALACTOPYRANOSYL)-ALPHA-BENZAMIDE
FORMUL      J15    C23 H37 N5 O9

RESIDUE   J19     37
CONECT      C21    3 C16  C20  H1
CONECT      O14    1 C11
CONECT      C11    3 O14  N10  C12
CONECT      N10    3 C11  C9   H2
CONECT      C12    3 C11  S13  C15
CONECT      S13    2 C12  C9
CONECT      C9     3 N10  S13  N8
CONECT      N8     2 C9   C4
CONECT      C4     3 N8   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H4
CONECT      C5     3 C4   CL7  C6
CONECT      CL7    1 C5
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C2   C6   H6
CONECT      C15    3 C12  C16  H7
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  C19  H9
CONECT      C19    3 C20  O22  C18
CONECT      O22    2 C19  H10
CONECT      C18    3 C19  C17  O23
CONECT      C17    3 C16  C18  H11
CONECT      O23    2 C18  C24
CONECT      C24    4 O23  H12  H13  H14
CONECT      H1     1 C21
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 C6
CONECT      H6     1 C1
CONECT      H7     1 C15
CONECT      H9     1 C20
CONECT      H10    1 O22
CONECT      H11    1 C17
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H2     1 N10
END   
HET    J19             37
HETNAM     J19 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methox
HETNAM   2 J19 ybenzylidene)-1,3-thiazolidin-4-one
FORMUL      J19    C17 H13 Cl1 N2 O3 S1

RESIDUE   J1A     73
CONECT      C1     4 O1   C2   C10  H1
CONECT      N1     3 C4   C5   C9
CONECT      O1     2 C1   C4
CONECT      S1     2 C10  C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C5   C6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C7   HN3 HN3A
CONECT      O3     2 C3   HO3
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C7   C8
CONECT      O4     1 C20
CONECT      C5     3 N1   N2   H5
CONECT      N5     2 C8   C9
CONECT      C6     3 N2   C7   C9
CONECT      N6     3 C13  C14  C16
CONECT      C7     3 N3   N4   C6
CONECT      C8     3 N4   N5   H8
CONECT      N8     2 C19  C25
CONECT      C9     3 N1   N5   C6
CONECT      N9     3 C19  HN9 HN9A
CONECT      C10    4 C1   S1   H10 H10A
CONECT      N10    3 C19  C20 HN10
CONECT      C11    4 S1   C12  C15  H11
CONECT      N11    2 C21  C26
CONECT      C12    4 C11  C13  H12 H12A
CONECT      N12    2 C22  C25
CONECT      C13    4 N6   C12  H13 H13A
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    4 N6   C27  H16 H16A
CONECT      C18    4 C21  N28  H18 H18A
CONECT      C19    3 N8   N9   N10
CONECT      C20    3 O4   N10  C26
CONECT      C21    3 N11  C18  C22
CONECT      C22    3 N12  C21  H22
CONECT      C25    3 N8   N12  C26
CONECT      C26    3 N11  C20  C25
CONECT      C27    4 C16  N28  H27 H27A
CONECT      N28    3 C18  C27 HN28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
END   
HET    J1A             73
HETNAM     J1A 5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)me
HETNAM   2 J1A thyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine
FORMUL      J1A    C24 H32 N12 O4 S1

RESIDUE   J1B     81
CONECT      C1     4 O1   C2   C10  H1
CONECT      N1     3 C4   C5   C9
CONECT      O1     2 C1   C4
CONECT      S1     2 C10  C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C5   C6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C7   HN3 HN3A
CONECT      O3     2 C3   HO3
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C7   C8
CONECT      C5     3 N1   N2   H5
CONECT      N5     2 C8   C9
CONECT      O5     1 C20
CONECT      C6     3 N2   C7   C9
CONECT      N6     3 C13  C14  C16
CONECT      C7     3 N3   N4   C6
CONECT      C8     3 N4   N5   H8
CONECT      N8     2 C19  C25
CONECT      C9     3 N1   N5   C6
CONECT      N9     3 C19  HN9 HN9A
CONECT      C10    4 C1   S1   H10 H10A
CONECT      N10    3 C19  C20 HN10
CONECT      C11    4 S1   C12  C15  H11
CONECT      N11    2 C21  C26
CONECT      C12    4 C11  C13  H12 H12A
CONECT      N12    3 C22  C25 HN12
CONECT      C13    4 N6   C12  H13 H13A
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    4 N6   C27  H16 H16A
CONECT      C18    4 C21  N28  H18 H18A
CONECT      C19    3 N8   N9   N10
CONECT      C20    3 O5   N10  C26
CONECT      C21    3 N11  C18  C22
CONECT      C22    4 N12  C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    3 N8   N12  C26
CONECT      C26    3 N11  C20  C25
CONECT      C27    4 C16  N28  H27 H27A
CONECT      N28    3 C18  C27 HN28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
END   
HET    J1B             81
HETNAM     J1B 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah
HETNAM   2 J1B ydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'
HETNAM   3 J1B -thioadenosine
FORMUL      J1B    C26 H38 N12 O4 S1

RESIDUE   J1C     80
CONECT      C1     4 O1   C2   C10  H1
CONECT      N1     3 C4   C5   C9
CONECT      O1     2 C1   C4
CONECT      S1     2 C10  C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     2 C5   C6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     3 C7   HN3 HN3A
CONECT      O3     2 C3   HO3
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C7   C8
CONECT      O4     1 C18
CONECT      C5     3 N1   N2   H5
CONECT      N5     2 C8   C9
CONECT      O5     1 C20
CONECT      C6     3 N2   C7   C9
CONECT      N6     3 C13  C14  C16
CONECT      C7     3 N3   N4   C6
CONECT      C8     3 N4   N5   H8
CONECT      N8     2 C19  C25
CONECT      C9     3 N1   N5   C6
CONECT      N9     3 C19  HN9 HN9A
CONECT      C10    4 C1   S1   H10 H10A
CONECT      N10    3 C19  C20 HN10
CONECT      C11    4 S1   C12  C15  H11
CONECT      N11    2 C21  C26
CONECT      C12    4 C11  C13  H12 H12A
CONECT      N12    3 C22  C25 HN12
CONECT      C13    4 N6   C12  H13 H13A
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      C16    4 N6   C27  H16 H16A
CONECT      C18    3 O4   C21  N28
CONECT      C19    3 N8   N9   N10
CONECT      C20    3 O5   N10  C26
CONECT      C21    3 N11  C18  C22
CONECT      C22    4 N12  C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    3 N8   N12  C26
CONECT      C26    3 N11  C20  C25
CONECT      C27    4 C16  N28  H27 H27A
CONECT      N28    3 C18  C27 HN28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
END   
HET    J1C             80
HETNAM     J1C 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrah
HETNAM   2 J1C ydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-
HETNAM   3 J1C 5'-thioadenosine
FORMUL      J1C    C26 H36 N12 O5 S1

RESIDUE   J1D     74
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   C4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 O1   C3   N1   H6
CONECT      N1     3 C4   C5   C9
CONECT      C5     3 N1   N2   H7
CONECT      N2     2 C5   C6
CONECT      C6     3 N2   C7   C9
CONECT      C7     3 C6   N3   N4
CONECT      N3     3 C7   H8   H9
CONECT      N4     2 C7   C8
CONECT      C8     3 N4   N5   H10
CONECT      N5     2 C8   C9
CONECT      C9     3 N1   C6   N5
CONECT      C10    4 C1   S1   H11  H12
CONECT      S1     4 C10  C11  O7   O8
CONECT      C11    4 S1   C12  H13  H14
CONECT      N6     3 C12  C13  H15
CONECT      C12    4 C11  N6   H16  H17
CONECT      C13    3 N6   C14  O6
CONECT      C14    4 C13  N7   H18  H19
CONECT      N7     3 C14  C15  H20
CONECT      C15    3 N7   O4   C18
CONECT      O4     1 C15
CONECT      N8     2 C16  C22
CONECT      C16    3 N8   N9   N10
CONECT      N9     3 C16  H21  H22
CONECT      N10    3 C16  C17  H23
CONECT      C17    3 N10  O5   C23
CONECT      O5     1 C17
CONECT      N11    2 C18  C23
CONECT      C18    3 C15  N11  C19
CONECT      C19    4 C18  C20  C21  N12
CONECT      C20    4 C19  H24  H25  H26
CONECT      C21    4 C19  H27  H28  H29
CONECT      N12    3 C19  C22  H31
CONECT      C22    3 N8   N12  C23
CONECT      C23    3 C17  N11  C22
CONECT      O6     1 C13
CONECT      O7     1 S1
CONECT      O8     1 S1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 N6
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 N7
CONECT      H21    1 N9
CONECT      H22    1 N9
CONECT      H23    1 N10
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C21
CONECT      H31    1 N12
END   
HET    J1D             74
HETNAM     J1D 5'-{[2-({N-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahy
HETNAM   2 J1D dropteridin-6-yl)carbonyl]glycyl}amino)ethyl]sulfonyl}-
HETNAM   3 J1D 5'-deoxyadenosine
FORMUL      J1D    C23 H30 N12 O8 S1

RESIDUE   J1Z     12
CONECT      CAA    3 CAC  SAE  HAA
CONECT      CAB    3 CAD  SAF  HAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      SAE    2 CAA  CAH
CONECT      SAF    2 CAB  CAG
CONECT      CAG    3 CAC  SAF  CAH
CONECT      CAH    3 CAD  SAE  CAG
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
END   
HET    J1Z             12
HETNAM     J1Z thieno[3,2-b]thiophene
FORMUL      J1Z    C6 H4 S2

RESIDUE   J25     50
CONECT      C1     3 C2   C5   C9
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   S4   N10
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C6
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   C24
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C1   C8   H9   H9A
CONECT      N10    3 C3   C11 HN10
CONECT      C11    3 N10  C12  O18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C14  S17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S17  H16
CONECT      S17    2 C13  C16
CONECT      O18    1 C11
CONECT      C19    3 C2   O20  O23
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      O23    1 C19
CONECT      C24    3 N7   O25  O28
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      O28    1 C24
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    J25             50
HETNAM     J25 diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothien
HETNAM   2 J25 o[2,3-c]pyridine-3,6(5H)-dicarboxylate
FORMUL      J25    C19 H22 N2 O5 S2

RESIDUE   J28     40
CONECT      S      4 OT   OC1  OC2  CJ1
CONECT      NA     2 NB   CH
CONECT      NB     2 NA   CG
CONECT      CG     3 NB   CD1  CD2
CONECT      CH     3 NA   CI1  CI2
CONECT      OH     2 CZ   HOH
CONECT      CK     3 CN   CJ1  CJ2
CONECT      NL     3 CD1  HNL HNLA
CONECT      CM     4 CE2  HM   HMA  HMB
CONECT      CN     4 CK   HN   HNA  HNB
CONECT      CP     4 CI2  HP   HPA  HPB
CONECT      OT     2 S    HOT
CONECT      CZ     3 OH   CE1  CE2
CONECT      OC1    1 S
CONECT      OC2    1 S
CONECT      CD1    3 CG   NL   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CM   CZ   CD2
CONECT      CI1    3 CH   CJ1  HI1
CONECT      CI2    3 CH   CP   CJ2
CONECT      CJ1    3 S    CK   CI1
CONECT      CJ2    3 CK   CI2  HJ2
CONECT      HOH    1 OH
CONECT      HOT    1 OT
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HI1    1 CI1
CONECT      HJ2    1 CJ2
CONECT      HNL    1 NL
CONECT     HNLA    1 NL
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HNB    1 CN
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      HPB    1 CP
END   
HET    J28             40
HETNAM     J28 5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-
HETNAM   2 J28 dimethylbenzenesulfonic acid
FORMUL      J28    C15 H17 N3 O4 S1

RESIDUE   J2I     59
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C11  H2
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C8   C10  H4
CONECT      C5     3 C12  C13  H5
CONECT      C6     3 C1   N28  H6
CONECT      C7     3 C9   C10  C23
CONECT      C8     3 C3   C4   O33
CONECT      C9     3 C3   C7   F34
CONECT      C10    3 C4   C7   F35
CONECT      C11    3 C2   C14  N28
CONECT      C12    3 C5   C21  N27
CONECT      C13    3 C5   N24  N31
CONECT      C14    3 C11  N25  N31
CONECT      C15    3 N25  N26  N29
CONECT      C16    3 C23  N30  O32
CONECT      C17    4 C19  N29  H17 H17A
CONECT      C18    4 C20  N29  H18 H18A
CONECT      C19    4 C17  N30  H19 H19A
CONECT      C20    4 C18  N30  H20 H20A
CONECT      C21    4 C12  H21 H21A H21B
CONECT      C22    4 O33  H22 H22A H22B
CONECT      C23    4 C7   C16  H23 H23A
CONECT      N24    3 C13  N27 HN24
CONECT      N25    2 C14  C15
CONECT      N26    2 C15  N28
CONECT      N27    2 C12  N24
CONECT      N28    3 C6   C11  N26
CONECT      N29    3 C15  C17  C18
CONECT      N30    3 C16  C19  C20
CONECT      N31    3 C13  C14 HN31
CONECT      O32    1 C16
CONECT      O33    2 C8   C22
CONECT      F34    1 C9
CONECT      F35    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN31    1 N31
CONECT     HN24    1 N24
END   
HET    J2I             59
HETNAM     J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-
HETNAM   2 J2I pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}pi
HETNAM   3 J2I perazin-1-yl)ethanone
FORMUL      J2I    C23 H24 F2 N8 O2

RESIDUE   J2T     31
CONECT      NAA    2 CAB  NAJ
CONECT      CAB    3 NAA  CAC  NAL
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAN  HAD
CONECT      CAE    3 CAF  CAP  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  CAR
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAS  HAI HAIA
CONECT      NAJ    2 NAA  NAK
CONECT      NAK    2 NAJ  NAL
CONECT      NAL    3 CAB  NAK  NAM
CONECT      NAM    2 NAL  CAN
CONECT      CAN    3 CAD  NAM  NAO
CONECT      NAO    3 CAN  CAP HNAO
CONECT      CAP    3 CAE  NAO  CAQ
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAG  CAQ  CAS
CONECT      CAS    4 CAI  CAR  HAS HASA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HNAO    1 NAO
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    J2T             31
HETNAM     J2T N-(2,3-dihydro-1H-inden-5-yl)tetrazolo[1,5-b]pyridazin-
HETNAM   2 J2T 6-amine
FORMUL      J2T    C13 H12 N6

RESIDUE   J2Z     43
CONECT      O1     1 C7
CONECT      C7     3 O1   C8   C5
CONECT      C8     4 C7   O2   C9   H8
CONECT      O2     2 C8   HO2
CONECT      C9     4 C8   C10  H19  H29
CONECT      C10    4 C9   C5   C12  H10
CONECT      C5     4 C7   C10  C6   C4
CONECT      C6     4 C5   H16  H26  H36
CONECT      C12    4 C10  C2   C14  H12
CONECT      C2     4 C12  C3   C21  H2
CONECT      C3     4 C2   C4   H13  H23
CONECT      C4     4 C5   C3   H14  H24
CONECT      C14    4 C12  C15 H114 H214
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C2   C16  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  O3   C19
CONECT      O3     2 C18  HO3
CONECT      C19    3 C18  C20 H19A
CONECT      C20    3 C21  C19  H20
CONECT      H8     1 C8
CONECT      HO2    1 O2
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H10    1 C10
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H36    1 C6
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT     H19A    1 C19
CONECT      H20    1 C20
END   
HET    J2Z             43
HETNAM     J2Z (9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-tr
HETNAM   2 J2Z ien-17-one
FORMUL      J2Z    C18 H22 O3

RESIDUE   J30     47
CONECT      SD     2 CE   HSD
CONECT      CE     4 SD   CZ   HE   HEA
CONECT      CH     4 CZ   C12  HH   HHA
CONECT      CZ     4 CE   CH   HZ   HZA
CONECT      C12    3 CH   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C19
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      C17    4 N17  C40  H17 H17A
CONECT      N17    3 C16  C17  C18
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 N14  C18  H19 H19A
CONECT      C40    3 C17  C41  C45
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  C49
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C46    3 C41  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C42  C48  H49
CONECT      HSD    1 SD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    J30             47
HETNAM     J30 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutane
HETNAM   2 J30 -1-thiol
FORMUL      J30    C19 H24 N2 O1 S1

RESIDUE   J35     54
CONECT      O2     2 C19  H1
CONECT      C19    3 O2   O3   C20
CONECT      O3     1 C19
CONECT      C20    4 C19  C21  C17  H2
CONECT      C21    4 C20  C18  H3   H4
CONECT      C18    4 C21  C22  H5   H6
CONECT      C22    4 C18  H7   H8   H9
CONECT      C17    4 C20  C15  H10  H11
CONECT      C15    3 C17  C14  C12
CONECT      C14    3 C15  C13  H12
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13  O4   C10
CONECT      O4     2 C11  C8
CONECT      C8     4 O4   H14  H15  H16
CONECT      C12    3 C15  C10  H17
CONECT      C10    3 C11  C12  C9
CONECT      C9     4 C10  N1   H18  H19
CONECT      N1     3 C9   C4   H20
CONECT      C4     3 N1   O1   C1
CONECT      O1     1 C4
CONECT      C1     3 C4   C3   C2
CONECT      C3     3 C1   C5   H21
CONECT      C5     3 C3   C6   H22
CONECT      C2     3 C1   C7   H23
CONECT      C7     3 C2   C6   H24
CONECT      C6     3 C5   C7   C16
CONECT      C16    4 C6   F1   F3   F2
CONECT      F1     1 C16
CONECT      F3     1 C16
CONECT      F2     1 C16
CONECT      H1     1 O2
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C12
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 N1
CONECT      H21    1 C3
CONECT      H22    1 C5
CONECT      H23    1 C2
CONECT      H24    1 C7
END   
HET    J35             54
HETNAM     J35 (2S)-2-[4-methoxy-3-({[4-(trifluoromethyl)benzoyl]amino
HETNAM   2 J35 }methyl)benzyl]pentanoic acid
FORMUL      J35    C22 H24 F3 N1 O4

RESIDUE   J38     26
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  S03  C15  H02
CONECT      S03    2 C02  C04
CONECT      C04    3 S03  C05  C13
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  O11  H10
CONECT      O11    2 N10  H11
CONECT      C12    3 C07  C13  H12
CONECT      C13    3 C04  C12  N14
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 C02  N14  O16
CONECT      O16    1 C15
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H12    1 C12
CONECT     HN14    1 N14
CONECT      H10    1 N10
CONECT      H11    1 O11
END   
HET    J38             26
HETNAM     J38 (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbohydroxa
HETNAM   2 J38 mic acid
FORMUL      J38    C10 H10 N2 O3 S1

RESIDUE   J3Z     42
CONECT      C2     4 C12  C3   C21  H2
CONECT      C4     4 C5   C3   H14  H24
CONECT      C5     4 C4   C6   C7   C10
CONECT      C6     4 C5   H16  H26  H36
CONECT      O1     1 C7
CONECT      O3     2 C18  HO3
CONECT      C7     3 C5   O1   C8
CONECT      C8     4 C7   C9   H18  H28
CONECT      C9     4 C8   C10  H19  H29
CONECT      C10    4 C5   C9   C12  H10
CONECT      C12    4 C2   C10  C14  H12
CONECT      C3     4 C2   C4   H13  H23
CONECT      C14    4 C12  C15 H114 H214
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C2   C16  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 O3   C17  C19
CONECT      C19    3 C18  C20 H19A
CONECT      C20    3 C21  C19  H20
CONECT      H2     1 C2
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H36    1 C6
CONECT      HO3    1 O3
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT      H17    1 C17
CONECT     H19A    1 C19
CONECT      H20    1 C20
END   
HET    J3Z             42
HETSYN     J3Z Estrone
HETNAM     J3Z (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one
FORMUL      J3Z    C18 H22 O2

RESIDUE   J43     33
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 N1   C5  CL20
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      C18    3 C5   O19  H18
CONECT      O19    1 C18
CONECT     CL20    1 C6
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  H22 H22A H22B
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    J43             33
HETSYN     J43 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amin
HETSYN   2 J43 o]benzenesulfonamide
HETNAM     J43 4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]
HETNAM   2 J43 amino}benzenesulfonamide
FORMUL      J43    C12 H11 Cl1 N4 O3 S2

RESIDUE   J45     29
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5  CL21
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT     CL21    1 C6
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
END   
HET    J45             29
HETNAM     J45 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfona
HETNAM   2 J45 mide
FORMUL      J45    C10 H8 Cl1 N5 O4 S1

RESIDUE   J4Z     40
CONECT      C1     3 C2   C10  H1
CONECT      N1     3 C2   C11  HN1
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 N3   C11  C15
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C16
CONECT      C4     3 C3   C5   C9
CONECT      N4     2 C15  C16
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 C13  C15
CONECT      C6     3 C5   C7   C22
CONECT      C7     3 C6   C8   C25
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 N1   N2   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N5   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 N2   N4   N5
CONECT      C16    3 N3   N4   H16
CONECT      C22    3 C6   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C7   C24  H25
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    J4Z             40
HETNAM     J4Z N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidi
HETNAM   2 J4Z n-7-amine
FORMUL      J4Z    C20 H15 N5

RESIDUE   J53     81
CONECT      O4     1 C31
CONECT      C31    3 O4   O3   C29
CONECT      O3     2 C31  H1
CONECT      C29    4 C31  C30  C26  H2
CONECT      C30    4 C29  C32  H3   H4
CONECT      C32    4 C30  H5   H6   H7
CONECT      C26    4 C29  C25  H8   H9
CONECT      C25    3 C26  C24  C22
CONECT      C24    3 C25  C23  H10
CONECT      C23    3 C24  C21  H11
CONECT      C21    3 C23  O1   C20
CONECT      O1     2 C21  C34
CONECT      C34    4 O1   C33  H12  H13
CONECT      C33    4 C34  C28  H14  H15
CONECT      C28    4 C33  C27  H16  H17
CONECT      C27    4 C28  H18  H19  H20
CONECT      C22    3 C25  C20  H21
CONECT      C20    3 C21  C22  C19
CONECT      C19    4 C20  N    H22  H23
CONECT      N      3 C19  C3   H24
CONECT      C3     3 N    O2   C1
CONECT      O2     1 C3
CONECT      C1     3 C3   C4   C2
CONECT      C4     3 C1   C8   H25
CONECT      C8     3 C4   C6   H26
CONECT      C6     3 C8   C5   C7
CONECT      C5     3 C6   C2   H27
CONECT      C2     3 C1   C5   H28
CONECT      C7     4 C6   C41  C9   C11
CONECT      C41    4 C7   C37  H29  H30
CONECT      C37    4 C41  C40  C39  H31
CONECT      C40    4 C37  C12  H32  H33
CONECT      C39    4 C37  C38  H34  H35
CONECT      C38    4 C39  C9   C42  H36
CONECT      C9     4 C7   C38  H37  H38
CONECT      C42    4 C38  C12  H39  H40
CONECT      C12    4 C40  C42  C11  H41
CONECT      C11    4 C7   C12  H42  H43
CONECT      H1     1 O3
CONECT      H2     1 C29
CONECT      H3     1 C30
CONECT      H4     1 C30
CONECT      H5     1 C32
CONECT      H6     1 C32
CONECT      H7     1 C32
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C34
CONECT      H13    1 C34
CONECT      H14    1 C33
CONECT      H15    1 C33
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C22
CONECT      H22    1 C19
CONECT      H23    1 C19
CONECT      H24    1 N
CONECT      H25    1 C4
CONECT      H26    1 C8
CONECT      H27    1 C5
CONECT      H28    1 C2
CONECT      H29    1 C41
CONECT      H30    1 C41
CONECT      H31    1 C37
CONECT      H32    1 C40
CONECT      H33    1 C40
CONECT      H34    1 C39
CONECT      H35    1 C39
CONECT      H36    1 C38
CONECT      H37    1 C9
CONECT      H38    1 C9
CONECT      H39    1 C42
CONECT      H40    1 C42
CONECT      H41    1 C12
CONECT      H42    1 C11
CONECT      H43    1 C11
END   
HET    J53             81
HETNAM     J53 (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,
HETNAM   2 J53 7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid
FORMUL      J53    C33 H43 N1 O4

RESIDUE   J54     31
CONECT      O02    1 C06
CONECT      C06    3 O02  C05  OXT
CONECT      C05    4 C06  O18  C04  H05
CONECT      O18    2 C05  H18
CONECT      C04    4 C05  N02 H041 H042
CONECT      N02    3 C04  C03  H02
CONECT      C03    3 N02  O01  N01
CONECT      O01    1 C03
CONECT      N01    3 C03  C02  H01
CONECT      C02    4 N01  C01 H021 H022
CONECT      C01    3 C02  CE1  CE2
CONECT      CE1    3 C01  CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD1  CD2  HG
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 C01  CD2  HE2
CONECT      OXT    2 C06  HOT
CONECT      H05    1 C05
CONECT      HOT    1 OXT
CONECT      H18    1 O18
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H02    1 N02
CONECT      H01    1 N01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD1    1 CD1
CONECT      HG     1 CG
CONECT      HD2    1 CD2
END   
HET    J54             31
HETNAM     J54 (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOI
HETNAM   2 J54 C ACID
FORMUL      J54    C11 H14 N2 O4

RESIDUE   J5Z     31
CONECT      C1     3 C2   C10  H1
CONECT      N1     3 C2   C11  HN1
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 N3   C11  C15
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C16
CONECT      C4     3 C3   C9   H4
CONECT      N4     2 C15  C16
CONECT      N5     2 C13  C15
CONECT      C8     4 C9   F22  F23  F24
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 N1   N2   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N5   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 N2   N4   N5
CONECT      C16    3 N3   N4   H16
CONECT      F22    1 C8
CONECT      F23    1 C8
CONECT      F24    1 C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
END   
HET    J5Z             31
HETNAM     J5Z 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1
HETNAM   2 J5Z ,5-a]pyrimidin-7-amine
FORMUL      J5Z    C13 H10 F3 N5

RESIDUE   J60     56
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAZ    4 CBA  NAX HAZ1 HAZ2
CONECT      NAX    3 CAZ  CAY  CAW
CONECT      CAY    4 NAX  CBB HAY1 HAY2
CONECT      CBB    4 CAY HBB1 HBB2 HBB3
CONECT      CAW    4 NAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  NAU HAV1 HAV2
CONECT      NAU    3 CAV  CAS  HAU
CONECT      CAS    3 NAU  OAT  CAN
CONECT      OAT    1 CAS
CONECT      CAN    3 CAS  CAM  CAO
CONECT      CAM    3 CAN  CAQ  CAL
CONECT      CAQ    4 CAM HAQ1 HAQ2 HAQ3
CONECT      CAO    3 CAN  CAR  NAP
CONECT      CAR    4 CAO HAR1 HAR2 HAR3
CONECT      NAP    3 CAO  CAL  HAP
CONECT      CAL    3 CAM  NAP  CAK
CONECT      CAK    3 CAL  CAG  HAK
CONECT      CAG    3 CAK  CAE  CAI
CONECT      CAE    3 CAG  CAD  CAF
CONECT      CAD    3 CAE  CAA  HAD
CONECT      CAA    3 CAD  CL   CAB
CONECT      CL     1 CAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAE  CAC  NAH
CONECT      NAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAG  NAH  OAJ
CONECT      OAJ    1 CAI
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAU    1 NAU
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 NAH
END   
HET    J60             56
HETNAM     J60 5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)M
HETNAM   2 J60 ETHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROL
HETNAM   3 J60 E-3-CARBOXAMIDE
FORMUL      J60    C22 H27 Cl1 N4 O2

RESIDUE   J67     51
CONECT      O1     2 N2   HO1
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C4   C32
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C19
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     3 C7   C9   C18
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    3 C8   C13  O17
CONECT      C19    3 N6   C20  C32
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C3   C19  C23
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    J67             51
HETNAM     J67 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-[(E
HETNAM   2 J67 )-2-phenylethenyl]-1H-indole-2,3-dione 3-oxime
FORMUL      J67    C25 H19 F1 N2 O4

RESIDUE   J6Z     17
CONECT      C1     4 S1   C2   C3   H1
CONECT      S1     4 C1   O2   O3   O31
CONECT      C2     4 C1   C4   H2   H2A
CONECT      O2     1 S1
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      O3     1 S1
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      O31    1 S1
END   
HET    J6Z             17
HETNAM     J6Z (2R)-butane-2-sulfonate
FORMUL      J6Z    C4 H9 O3 S1 1-

RESIDUE   J71     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5   O21
CONECT      N7     3 C4   C23  HN7
CONECT      C8     3 C9   C13  C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      O21    2 C6   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    4 N7   C8   H23 H23A
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    J71             36
HETSYN     J71 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}ben
HETSYN   2 J71 zenesulfonamide
HETNAM     J71 4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benze
HETNAM   2 J71 nesulfonamide
FORMUL      J71    C12 H13 N5 O5 S1

RESIDUE   J72     37
CONECT      O1     2 N2   HO1
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C4   C25
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C19
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     3 C7   C9   C18
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    3 C8   C13  O17
CONECT      C19    3 N6   C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  F23  C24
CONECT      F23    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C3   C19  C24
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
END   
HET    J72             37
HETNAM     J72 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)meth
HETNAM   2 J72 yl]-1H-indole-2,3-dione 3-oxime
FORMUL      J72    C17 H12 F2 N2 O4

RESIDUE   J73     50
CONECT      O42    2 C41  H42
CONECT      C41    4 O42  C39 H411 H412
CONECT      C39    3 C41  N38  C40
CONECT      N38    2 C39  N37
CONECT      N37    2 N38  N36
CONECT      C40    3 C39  N36  H40
CONECT      N36    3 N37  C40  C35
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 C35  C16 H341 H342
CONECT      C16    3 C34  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C18  C14  O1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      O1     2 C13  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H42    1 O42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    J73             50
HETNAM     J73 METHANOL TRIAZOL ETHYL PHENYL 1O-ALPHA-D-MANNOPYRANOSID
HETNAM   2 J73 E
FORMUL      J73    C17 H23 N3 O7

RESIDUE   J74     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5  CL21
CONECT      N7     3 C4   C22  HN7
CONECT      C8     3 C9   C13  C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT     CL21    1 C6
CONECT      C22    4 N7   C23  H22 H22A
CONECT      C23    4 C8   C22  H23 H23A
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    J74             35
HETNAM     J74 4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benze
HETNAM   2 J74 nesulfonamide
FORMUL      J74    C12 H12 Cl1 N5 O4 S1

RESIDUE   J75     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5   N21
CONECT      N7     3 C4   C29  HN7
CONECT      C8     3 C9   C13  C29
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      N21    3 C6   C22 HN21
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 N7   C8   H29 H29A
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    J75             47
HETSYN     J75 4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl
HETSYN   2 J75 }benzenesulfonamide
HETNAM     J75 4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl
HETNAM   2 J75 )benzenesulfonamide
FORMUL      J75    C18 H18 N6 O4 S1

RESIDUE   J77     54
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C18  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    J77             54
HETSYN     J77 R77975
HETNAM     J77 (METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETAT
HETNAM   2 J77 E
FORMUL      J77    C21 H27 N3 O3

RESIDUE   J78     57
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    J78             57
HETSYN     J78 R78206
HETNAM     J78 (METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETA
HETNAM   2 J78 TE
FORMUL      J78    C22 H29 N3 O3

RESIDUE   J7V     74
CONECT      PBR    4 OAI  OAF  OAJ  OBA
CONECT      OAI    1 PBR
CONECT      OAF    2 PBR  HAF
CONECT      OAJ    2 PBR  HAJ
CONECT      PBS    4 OAK  OAG  OBA  OAY
CONECT      OAK    1 PBS
CONECT      OAG    2 PBS  HAG
CONECT      OBA    2 PBR  PBS
CONECT      OAY    2 PBS  CAT
CONECT      CAT    4 OAY  CBM  HAT HATA
CONECT      CBM    4 CAT  OAZ  CBN  HBM
CONECT      OAZ    2 CBM  CBO
CONECT      CBN    4 CBM  CBL  NAX  HBN
CONECT      CBL    4 CBN  OAH  CBO  HBL
CONECT      OAH    2 CBL HOAH
CONECT      CBO    4 OAZ  CBL  N9   HBO
CONECT      N9     3 CBO  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAB    4 CAS  HAB HABA HABB
CONECT      OAD    1 CBC
CONECT      OAE    1 CBG
CONECT      CAM    3 CAN  CBE  HAM
CONECT      CAN    3 CAM  CBH  HAN
CONECT      CAP    3 CBE  CBI  HAP
CONECT      CAQ    3 CBF  CBH  HAQ
CONECT      CAR    4 CAA  NBP  HAR HARA
CONECT      CAS    4 CAB  NBP  HAS HASA
CONECT      NAX    3 CBN  CBC HNAX
CONECT      OBB    2 CBG  CBI
CONECT      CBC    3 OAD  NAX  CBF
CONECT      CBE    3 CAM  CAP  NBP
CONECT      CBF    3 CAQ  CBC  CBG
CONECT      CBG    3 OAE  OBB  CBF
CONECT      CBH    3 CAN  CAQ  CBI
CONECT      CBI    3 CAP  OBB  CBH
CONECT      NBP    3 CAR  CAS  CBE
xxCONECT      HAF    1 OAF
xxCONECT      HAJ    1 OAJ
xxCONECT      HAG    1 OAG
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBL    1 CBL
CONECT     HOAH    1 OAH
CONECT      HBO    1 CBO
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAX    1 NAX
END   
HET    J7V             74
HETNAM     J7V 3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-AD
HETNAM   2 J7V P
FORMUL      J7V    C24 H29 N7 O12 P2

RESIDUE   J7Z    148
CONECT      C1A    3 O1A  O1G  C2A
CONECT      O1A    1 C1A
CONECT      C1B    3 O1B  C2B  O2G
CONECT      O1B    1 C1B
CONECT      C1D    4 C2D  O3G  O6D  H1D
CONECT      C1E    4 C2E  O5D  O6E  H1E
CONECT      C1G    4 O1G  C2G  H1G H1GA
CONECT      O1G    2 C1A  C1G
CONECT      C2A    4 C1A  C3A  H2A H2AA
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C3G    4 C2G  O3G  H3G H3GA
CONECT      O3G    2 C1D  C3G
CONECT      C4A    4 C3A  C5A  H4A H4AA
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HO4D
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C4E HO4E
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C5B    4 C4B  C6B  H5B H5BA
CONECT      C5D    4 C4D  C6D  O6D  H5D
CONECT      O5D    2 C1E  C6D
CONECT      C5E    4 C4E  C6E  O6E  H5E
CONECT      O5E    2 C6E HO5E
CONECT      C6A    3 C5A  C7A  H6A
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C6D    4 C5D  O5D  H6D H6DA
CONECT      O6D    2 C1D  C5D
CONECT      C6E    4 C5E  O5E  H6E H6EA
CONECT      O6E    2 C1E  C5E
CONECT      C7A    4 C6A  C8A  H7A H7AA
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    4 C7B  C9B  H8B H8BA
CONECT      C9A    3 C8A  CAA  H9A
CONECT      C9B    3 C8B  CAB  H9B
CONECT      CAA    4 C9A  CBA  HAA HAAA
CONECT      CAB    3 C9B  CBB  HAB
CONECT      CBA    3 CAA  CCA  HBA
CONECT      CBB    4 CAB  CCB  HBB HBBA
CONECT      CCA    3 CBA  CDA  HCA
CONECT      CCB    3 CBB  CDB  HCB
CONECT      CDA    4 CCA  CEA  HDA HDAA
CONECT      CDB    3 CCB  CEB  HDB
CONECT      CEA    3 CDA  CFA  HEA
CONECT      CEB    4 CDB  CFB  HEB HEBA
CONECT      CFA    3 CEA  CGA  HFA
CONECT      CFB    3 CEB  CGB  HFB
CONECT      CGA    4 CFA  CHA  HGA HGAA
CONECT      CGB    3 CFB  CHB  HGB
CONECT      CHA    3 CGA  CIA  HHA
CONECT      CHB    4 CGB  CIB  HHB HHBA
CONECT      CIA    3 CHA  CJA  HIA
CONECT      CIB    4 CHB  HIB HIBA HIBB
CONECT      CJA    4 CIA  CKA  HJA HJAA
CONECT      CKA    4 CJA  HKA HKAA HKAB
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H2G    1 C2G
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H3B    1 C3B
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT     HO4D    1 O4D
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT     HO5E    1 O5E
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H7B    1 C7B
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HCA    1 CCA
CONECT      HCB    1 CCB
CONECT      HDA    1 CDA
CONECT     HDAA    1 CDA
CONECT      HDB    1 CDB
CONECT      HEA    1 CEA
CONECT      HEB    1 CEB
CONECT     HEBA    1 CEB
CONECT      HFA    1 CFA
CONECT      HFB    1 CFB
CONECT      HGA    1 CGA
CONECT     HGAA    1 CGA
CONECT      HGB    1 CGB
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT     HHBA    1 CHB
CONECT      HIA    1 CIA
CONECT      HIB    1 CIB
CONECT     HIBA    1 CIB
CONECT     HIBB    1 CIB
CONECT      HJA    1 CJA
CONECT     HJAA    1 CJA
CONECT      HKA    1 CKA
CONECT     HKAA    1 CKA
CONECT     HKAB    1 CKA
END   
HET    J7Z            148
HETNAM     J7Z (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyr
HETNAM   2 J7Z anosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-
HETNAM   3 J7Z pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,1
HETNAM   4 J7Z 4,17-pentaenoate
FORMUL      J7Z    C53 H80 O15

RESIDUE   J80     60
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N4   N6
CONECT      N4     2 C5   N3
CONECT      N3     2 C2   N4
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C12  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    J80             60
HETSYN     J80 R80633
HETNAM     J80 (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETAT
HETNAM   2 J80 E
FORMUL      J80    C23 H31 N3 O3

RESIDUE   J88     47
CONECT      O1     2 N2   HO1
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C4   C24
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C19
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     3 C7   C9   C18
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    3 C8   C13  O17
CONECT      C19    3 N6   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C3   C19  C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    J88             47
HETNAM     J88 (3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-phe
HETNAM   2 J88 nyl-1H-indole-2,3-dione 3-oxime
FORMUL      J88    C23 H17 F1 N2 O4

RESIDUE   J8Z     45
CONECT      N1     3 C2   C5   HN1
CONECT      C2     4 N1   C3   C20  H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   P7
CONECT      C5     3 N1   O6   C11
CONECT      O6     1 C5
CONECT      P7     4 O4   O8   O9   O10
CONECT      O8     1 P7
CONECT      O9     1 P7
CONECT      O10    1 P7
CONECT      C11    3 C5   C12  S15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  S15  C19
CONECT      S15    2 C11  C14
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C2   C22  H20 H20A
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C20  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C24  H27 H27A H27B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    J8Z             45
HETNAM     J8Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methy
HETNAM   2 J8Z lphenyl)propyl phosphate
FORMUL      J8Z    C19 H18 N1 O5 P1 S1 2-

RESIDUE   J90     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5   O21
CONECT      N7     3 C4   C22  HN7
CONECT      C8     3 C9   C13  C22
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      O21    1 C6
CONECT      C22    4 N7   C8   H22 H22A
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    J90             33
HETSYN     J90 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]meth
HETSYN   2 J90 yl}benzenesulfonamide
HETNAM     J90 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]meth
HETNAM   2 J90 yl}benzenesulfonamide
FORMUL      J90    C11 H11 N5 O5 S1

RESIDUE   J94     48
CONECT      C01    4 N02  H1   H2   H3
CONECT      N02    4 C01  C03  C04  C15
CONECT      C03    4 N02  H4   H5   H6
CONECT      C04    4 N02  C05  H7   H19
CONECT      C05    4 C04  C06  H8   H20
CONECT      C06    3 C05  C07  C14
CONECT      C07    3 C06  C08  C15
CONECT      C08    3 C07  C09  H9
CONECT      C09    3 C08  O10  C13
CONECT      O10    2 C09  C11
CONECT      C11    4 O10  O12  H10  H11
CONECT      O12    2 C11  C13
CONECT      C13    3 C09  O12  C14
CONECT      C14    3 C06  C13  H12
CONECT      C15    4 N02  C07  C16  H13
CONECT      C16    4 C15  O17  C28  H14
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  O22  C25
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  O24  H15  H16
CONECT      O24    2 C23  C25
CONECT      C25    3 C21  O24  C26
CONECT      C26    3 C25  C27  H17
CONECT      C27    3 C26  C28  H18
CONECT      C28    3 C16  C20  C27
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C03
CONECT      H5     1 C03
CONECT      H6     1 C03
CONECT      H7     1 C04
CONECT      H8     1 C05
CONECT      H9     1 C08
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C26
CONECT      H18    1 C27
CONECT      H19    1 C04
CONECT      H20    1 C05
END   
HET    J94             48
HETNAM     J94 (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][
HETNAM   2 J94 1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,
HETNAM   3 J94 5-g]isoquinolin-6-ium
FORMUL      J94    C21 H20 N1 O6 1+

RESIDUE   J9Z     42
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C8   C17  HN1
CONECT      O1     1 C17
CONECT      P1     4 O2   O3   O4   O5
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 P1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 P1   C18
CONECT      S3     2 C13  C16
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 P1
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 P1
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 N1   C7   C18  H8
CONECT      C9     3 C10  C14  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 S3   C12  C14
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S3   C15  C17
CONECT      C17    3 N1   O1   C16
CONECT      C18    4 O3   C8   H18 H18A
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    J9Z             42
HETNAM     J9Z (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpr
HETNAM   2 J9Z opyl phosphate
FORMUL      J9Z    C18 H16 N1 O5 P1 S1 2-

RESIDUE   JAC     44
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      N1     2 C2   N2
CONECT      O1     2 C5   C6
CONECT      C2     3 C1   N1   C7
CONECT      F2     1 C1
CONECT      N2     3 N1   C3   C8
CONECT      O2     1 C16
CONECT      C3     3 N2   C4   C7
CONECT      F3     1 C1
CONECT      N3     3 C12  C13  C16
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 O1   C4   H5   H5A
CONECT      C6     4 O1   C7   H6   H6A
CONECT      C7     3 C2   C3   C6
CONECT      C8     3 N2   C9   C18
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    4 N3   C11  H12 H12A
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 O2   N3   C15
CONECT      C17    3 C11  C18  H17
CONECT      C18    3 C8   C17  H18
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    JAC             44
HETNAM     JAC 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRA
HETNAM   2 JAC ZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
FORMUL      JAC    C18 H18 F3 N3 O2

RESIDUE   JAF     38
CONECT      CAB    4 CAO  H1   H2   H3
CONECT      CAO    3 CAB  CAK  CAT
CONECT      CAK    3 CAO  CAQ  H4
CONECT      CAQ    3 CAK  OAF  CAL
CONECT      OAF    2 CAQ  H5
CONECT      CAL    3 CAQ  CAP  H6
CONECT      CAP    3 CAL  CAC  CAT
CONECT      CAC    4 CAP  H7   H8   H9
CONECT      CAT    3 CAO  CAP  NAM
CONECT      NAM    3 CAT  SAU  H10
CONECT      SAU    4 NAM  OAD  OAE  CAS
CONECT      OAD    1 SAU
CONECT      OAE    1 SAU
CONECT      CAS    3 SAU  CAI  CAJ
CONECT      CAI    3 CAS  CAG  H11
CONECT      CAG    3 CAI  CAR  H12
CONECT      CAR    3 CAG  OAN  CAH
CONECT      OAN    2 CAR  CAA
CONECT      CAA    4 OAN  H13  H14  H15
CONECT      CAH    3 CAR  CAJ  H16
CONECT      CAJ    3 CAS  CAH  H17
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 OAF
CONECT      H6     1 CAL
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 NAM
CONECT      H11    1 CAI
CONECT      H12    1 CAG
CONECT      H13    1 CAA
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAH
CONECT      H17    1 CAJ
END   
HET    JAF             38
HETNAM     JAF N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfon
HETNAM   2 JAF amide
FORMUL      JAF    C15 H17 N1 O4 S1

RESIDUE   JAI     52
CONECT      C      3 O1   O2   CA
CONECT      N      3 CA   C13  HN
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O3     1 C07
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  C11  H06
CONECT      C07    3 O3   C06  C09
CONECT      C09    4 C07  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C06  C10  C12  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 N    C12  O14
CONECT      O14    1 C13
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    JAI             52
HETNAM     JAI N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}ac
HETNAM   2 JAI etyl)-L-isoleucine
FORMUL      JAI    C18 H29 N1 O4

RESIDUE   JAK     36
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   N3   N10
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N19
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C2   C9   C11
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C17    3 C8   C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 C7   C18 H171
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H171    1 N19
END   
HET    JAK             36
HETNAM     JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]py
HETNAM   2 JAK rrolo[2,3-b]pyridine
FORMUL      JAK    C14 H17 N5

RESIDUE   JAN     56
CONECT      C1     4 N1  H11A  H12 H13A
CONECT      N1     3 C1   C2   C4
CONECT      C2     3 N1   N2   H2
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     4 C4   C6   N3   C12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL1  C10
CONECT      CL1    1 C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     3 C5  HN31 HN32
CONECT      C12    3 C5   C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C17  C21
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  N4
CONECT      N4     3 C17  C18  C19
CONECT      C18    4 N4  H181 H182 H183
CONECT      C19    3 N4   O1   C20
CONECT      O1     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  CL2  C25
CONECT      CL2    1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    JAN             56
HETSYN     JAN R115777; TIPIFARNIB
HETNAM     JAN 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)
HETNAM   2 JAN METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      JAN    C27 H22 Cl2 N4 O1

RESIDUE   JAO     57
CONECT      CAB    4 CAU  H1   H2   H3
CONECT      CAE    4 CAU  O3   H4   H37
CONECT      CAF    4 CAG  H5   H6   H7
CONECT      CAG    4 CAF  CAH  H8   H9
CONECT      CAH    4 CAG  CAI  H10  H11
CONECT      CAI    4 CAH  CAJ  H12  H13
CONECT      CAJ    4 CAI  CAK  H14  H15
CONECT      CAK    4 CAJ  CAL  H16  H17
CONECT      CAL    4 CAK  CAM  H18  H33
CONECT      CAM    4 CAL  CAN  H19  H34
CONECT      CAN    4 CAM  CAO  H20  H21
CONECT      CAO    4 CAN  CAP  H22  H23
CONECT      CAP    4 CAO  CAQ  H24  H25
CONECT      CAQ    4 CAP  CAR  H26  H27
CONECT      CAR    4 CAQ  CAS  H28  H29
CONECT      CAS    4 CAR  CAT  H30  H35
CONECT      CAT    4 CAS  CAU  H31  H36
CONECT      CAU    4 CAB  CAE  CAT  H32
CONECT      O3     2 CAE  H38
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAF
CONECT      H7     1 CAF
CONECT      H8     1 CAG
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAJ
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAN
CONECT      H21    1 CAN
CONECT      H22    1 CAO
CONECT      H23    1 CAO
CONECT      H24    1 CAP
CONECT      H25    1 CAP
CONECT      H26    1 CAQ
CONECT      H27    1 CAQ
CONECT      H28    1 CAR
CONECT      H29    1 CAR
CONECT      H30    1 CAS
CONECT      H31    1 CAT
CONECT      H32    1 CAU
CONECT      H33    1 CAL
CONECT      H34    1 CAM
CONECT      H35    1 CAS
CONECT      H36    1 CAT
CONECT      H37    1 CAE
CONECT      H38    1 O3
END   
HET    JAO             57
HETNAM     JAO (2S)-2-methylheptadecan-1-ol
FORMUL      JAO    C18 H38 O1

RESIDUE   JAR     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      N4     3 C2   N5   C13
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    3 N10  N12  C14
CONECT      N12    2 C11  C13
CONECT      C13    3 N4   C7   N12
CONECT      C14    4 C11  C16  C26  H14
CONECT      C16    4 C14  N17  H16 H16A
CONECT      N17    3 C16  C18  C25
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 N17  C26  H25 H25A
CONECT      C26    4 C14  C25  C28  H26
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H6     1 C6
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    JAR             51
HETNAM     JAR 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methy
HETNAM   2 JAR lethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      JAR    C20 H25 N5 O1

RESIDUE   JAS    125
CONECT      O13    2 C40  HO1
CONECT      C40    4 O13  N4  H401 H402
CONECT      N4     3 C40  C41  C35
CONECT      C41    4 N4  H411 H412 H413
CONECT      C35    3 N4   C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  O12  C31  H32
CONECT      O12    2 C32  C42
CONECT      C42    4 O12 H421 H422 H423
CONECT      C31    4 C32  C39  C30  H31
CONECT      C39    4 C31 H391 H392 H393
CONECT      C30    3 C31  O11  C29
CONECT      O11    1 C30
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C38  C26  H27
CONECT      C38    4 C27 H381 H382 H383
CONECT      C26    4 C27  O10  C25  H26
CONECT      O10    2 C26  C43
CONECT      C43    4 O10 H431 H432 H433
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  O2   C23  H24
CONECT      O2     2 C24  C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO2
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   C7   H61  H62
CONECT      C23    4 C24  C37  C22  H23
CONECT      C37    4 C23 H371 H372 H373
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O9   N3
CONECT      O9     2 C18  C17
CONECT      C17    3 O9   C16  H17
CONECT      N3     2 C18  C16
CONECT      C16    3 C17  N3   C15
CONECT      C15    3 C16  N2   O8
CONECT      N2     2 C15  C13
CONECT      O8     2 C15  C14
CONECT      C14    3 O8   C13  H14
CONECT      C13    3 N2   C14  C12
CONECT      C12    3 C13  N1   O7
CONECT      N1     2 C12  C10
CONECT      O7     2 C12  C11
CONECT      C11    3 O7   C10  H11
CONECT      C10    3 N1   C11  C9
CONECT      C9     4 C10  O6   C8   H9
CONECT      O6     2 C9   C44
CONECT      C44    4 O6  H441 H442 H443
CONECT      C8     4 C9   C36  C7   H8
CONECT      C36    4 C8  H361 H362 H363
CONECT      C7     3 C6   C8   O5
CONECT      O5     1 C7
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H32    1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H31    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H26    1 C26
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H8     1 C8
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      HO1    1 O13
CONECT      HO2    1 O3
END   
HET    JAS            125
HETNAM     JAS JASPISAMIDE A
FORMUL      JAS    C44 H64 N4 O13

RESIDUE   JB1     77
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C22  H28 H28A
CONECT      C22    4 C28  C23  C20  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  O03  H24 H24A
CONECT      O03    2 C24 HO03
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  C08  H14
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C09  H11 H11A
CONECT      C09    4 C11  C08  H09 H09A
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C06  C04  C10
CONECT      C04    4 C05  C03  H04 H04A
CONECT      C03    4 C04  O02  C02  H03
CONECT      O02    2 C03 HO02
CONECT      C02    4 C03  C01  H02 H02A
CONECT      C01    4 C02  O01  C10  H01
CONECT      O01    2 C01 HO01
CONECT      C10    3 C05  C01  C19
CONECT      C19    3 C10  H19 H19A
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO03    1 O03
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H03    1 C03
CONECT     HO02    1 O02
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H01    1 C01
CONECT     HO01    1 O01
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    JB1             77
HETNAM     JB1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydr
HETNAM   2 JB1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-
HETNAM   3 JB1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan
HETNAM   4 JB1 e-1,3-diol
FORMUL      JB1    C28 H46 O3

RESIDUE   JB2     64
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H1
CONECT      N1     3 C6   C2   H2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H3   H4
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H6
CONECT      O2'    2 C2'  H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      C4'    4 O4'  C3'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  OPP
CONECT      O1P    1 P
CONECT      O2P    2 P    H13
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O4P  O1G
CONECT      O3P    2 P2   H14
CONECT      O4P    1 P2
CONECT      O1G    2 P2   C1G
CONECT      C1G    4 O1G  O5G  C2G  H15
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  H16
CONECT      C6G    4 C5G  H17  H18  H19
CONECT      C2G    4 C1G  O2G  C3G  H20
CONECT      O2G    2 C2G  H21
CONECT      C3G    4 C2G  O3G  C4G  H22
CONECT      O3G    2 C3G  H23
CONECT      C4G    4 C5G  C3G  N4A  H24
CONECT      N4A    3 C4G  H25  H26
CONECT      H1     1 C8
CONECT      H2     1 N1
CONECT      H3     1 N2
CONECT      H4     1 N2
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O3P
CONECT      H15    1 C1G
CONECT      H16    1 C5G
CONECT      H17    1 C6G
CONECT      H18    1 C6G
CONECT      H19    1 C6G
CONECT      H20    1 C2G
CONECT      H21    1 O2G
CONECT      H22    1 C3G
CONECT      H23    1 O3G
CONECT      H24    1 C4G
CONECT      H25    1 N4A
CONECT      H26    1 N4A
END   
HET    JB2             64
HETNAM     JB2 GDP-perosamine
FORMUL      JB2    C16 H26 N6 O14 P2

RESIDUE   JB3     69
CONECT      O4A    1 C4A
CONECT      C4A    3 O4A  C5A  N4A
CONECT      C5A    4 C4A  H1   H2   H3
CONECT      N4A    3 C4A  C4G  H4
CONECT      C4G    4 N4A  C5G  C3G  H5
CONECT      C5G    4 C4G  C6G  O5G  H6
CONECT      C6G    4 C5G  H7   H8   H9
CONECT      O5G    2 C5G  C1G
CONECT      C3G    4 C4G  O3G  C2G  H10
CONECT      O3G    2 C3G  H11
CONECT      C2G    4 C3G  O2G  C1G  H12
CONECT      O2G    2 C2G  H13
CONECT      C1G    4 O5G  C2G  O1G  H14
CONECT      O1G    2 C1G  P2
CONECT      P2     4 O1G  O3P  O4P  OPP
CONECT      O3P    2 P2   H15
CONECT      O4P    1 P2
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H16
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H17  H18
CONECT      C4'    4 C5'  O4'  C3'  H19
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      C2'    4 C3'  O2'  C1'  H22
CONECT      O2'    2 C2'  H23
CONECT      C1'    4 O4'  C2'  N9   H24
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H25
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H26  H27
CONECT      N1     3 C2   C6   H28
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      H1     1 C5A
CONECT      H2     1 C5A
CONECT      H3     1 C5A
CONECT      H4     1 N4A
CONECT      H5     1 C4G
CONECT      H6     1 C5G
CONECT      H7     1 C6G
CONECT      H8     1 C6G
CONECT      H9     1 C6G
CONECT      H10    1 C3G
CONECT      H11    1 O3G
CONECT      H12    1 C2G
CONECT      H13    1 O2G
CONECT      H14    1 C1G
xxCONECT      H15    1 O3P
xxCONECT      H16    1 O2P
CONECT      H17    1 C5'
CONECT      H18    1 C5'
CONECT      H19    1 C4'
CONECT      H20    1 C3'
CONECT      H21    1 O3'
CONECT      H22    1 C2'
CONECT      H23    1 O2'
CONECT      H24    1 C1'
CONECT      H25    1 C8
CONECT      H26    1 N2
CONECT      H27    1 N2
CONECT      H28    1 N1
END   
HET    JB3             69
HETNAM     JB3 GDP-N-acetylperosamine
FORMUL      JB3    C18 H28 N6 O15 P2

RESIDUE   JBI     54
CONECT      C1     3 C2   N2   N3
CONECT      F1     1 C13
CONECT      N1     2 C3   C4
CONECT      O1     2 C20  C23
CONECT      C2     3 C1   C3   N4
CONECT      N2     2 C1   C4
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C1   C5   C6
CONECT      C4     3 N1   N2   N5
CONECT      N4     2 C2   C5
CONECT      C5     3 N3   N4   N6
CONECT      N5     3 C4   C7   HN5
CONECT      C6     4 N3   C9   C12  H6
CONECT      N6     3 C5   C8   HN6
CONECT      C7     3 N5   C18  C22
CONECT      C8     3 N6   C13  C17
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C6   C11  H12 H12A
CONECT      C13    3 F1   C8   C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C18    3 C7   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 O1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C7   C21  H22
CONECT      C23    4 O1   H23 H23A H23B
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    JBI             54
HETNAM     JBI 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphen
HETNAM   2 JBI yl)-9H-purine-2,8-diamine
FORMUL      JBI    C23 H23 F1 N6 O1

RESIDUE   JBT    152
CONECT      O5P    1 C5P
CONECT      C5P    3 O5P  N4P  C6P
CONECT      N4P    3 C5P  C3P  H1
CONECT      C3P    4 N4P  C2P  H2   H3
CONECT      C2P    4 C3P  S1P  H4   H5
CONECT      S1P    2 C2P  C01
CONECT      C6P    4 C5P  C7P  H6   H7
CONECT      C7P    4 C6P  N8P  H8   H9
CONECT      N8P    3 C7P  C9P  H10
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H11
CONECT      OAP    2 CAP  H12
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP  H13  H14  H15
CONECT      CEP    4 CBP  H16  H17  H18
CONECT      CCP    4 CBP  O6A  H19  H20
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  H21
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    2 P1A  H22
CONECT      O2A    1 P1A
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B  H23  H24
CONECT      C4B    4 C5B  C3B  O4B  H25
CONECT      C3B    4 C4B  O3B  C2B  H26
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O9A  O8A  O7A
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  H27
CONECT      O7A    2 P3B  H28
CONECT      C2B    4 C3B  O2B  C1B  H29
CONECT      O2B    2 C2B  H30
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 C2B  O4B  N9A  H31
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H32
CONECT      C8A    3 N9A  N7A  H33
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 C4A  N7A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N1A    2 C2A  C6A
CONECT      N6A    3 C6A  H34  H35
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H36
CONECT      N1     3 C6   C2   H37
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H38  H39
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H40
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H41
CONECT      O2'    2 C2'  H42
CONECT      C3'    4 C2'  O3'  C4'  H43
CONECT      O3'    2 C3'  H44
CONECT      C4'    4 O4'  C3'  C5'  H45
CONECT      C5'    4 C4'  O5'  H46  H47
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  OPP
CONECT      O1P    2 P    H48
CONECT      O2P    1 P
CONECT      OPP    2 P    P2
CONECT      P2     4 OPP  O3P  O4P  O1G
CONECT      O3P    1 P2
CONECT      O4P    2 P2   H49
CONECT      O1G    2 P2   C1G
CONECT      C1G    4 O1G  O5G  C2G  H50
CONECT      O5G    2 C1G  C5G
CONECT      C5G    4 O5G  C6G  C4G  H51
CONECT      C6G    4 C5G  H52  H53  H54
CONECT      C2G    4 C1G  O2G  C3G  H55
CONECT      O2G    2 C2G  H56
CONECT      C3G    4 C2G  O3G  C4G  H57
CONECT      O3G    2 C3G  H58
CONECT      C4G    4 C5G  C3G  N4A  H59
CONECT      N4A    3 C4G  C01  H60
CONECT      C01    4 S1P  N4A  C02  H62
CONECT      C02    4 C01  H63  H64  H65
CONECT      H1     1 N4P
CONECT      H2     1 C3P
CONECT      H3     1 C3P
CONECT      H4     1 C2P
CONECT      H5     1 C2P
CONECT      H6     1 C6P
CONECT      H7     1 C6P
CONECT      H8     1 C7P
CONECT      H9     1 C7P
CONECT      H10    1 N8P
CONECT      H11    1 CAP
CONECT      H12    1 OAP
CONECT      H13    1 CDP
CONECT      H14    1 CDP
CONECT      H15    1 CDP
CONECT      H16    1 CEP
CONECT      H17    1 CEP
CONECT      H18    1 CEP
CONECT      H19    1 CCP
CONECT      H20    1 CCP
xxCONECT      H21    1 O5A
xxCONECT      H22    1 O1A
CONECT      H23    1 C5B
CONECT      H24    1 C5B
CONECT      H25    1 C4B
CONECT      H26    1 C3B
xxCONECT      H27    1 O8A
xxCONECT      H28    1 O7A
CONECT      H29    1 C2B
CONECT      H30    1 O2B
CONECT      H31    1 C1B
CONECT      H32    1 C2A
CONECT      H33    1 C8A
CONECT      H34    1 N6A
CONECT      H35    1 N6A
CONECT      H36    1 C8
CONECT      H37    1 N1
CONECT      H38    1 N2
CONECT      H39    1 N2
CONECT      H40    1 C1'
CONECT      H41    1 C2'
CONECT      H42    1 O2'
CONECT      H43    1 C3'
CONECT      H44    1 O3'
CONECT      H45    1 C4'
CONECT      H46    1 C5'
CONECT      H47    1 C5'
xxCONECT      H48    1 O1P
xxCONECT      H49    1 O4P
CONECT      H50    1 C1G
CONECT      H51    1 C5G
CONECT      H52    1 C6G
CONECT      H53    1 C6G
CONECT      H54    1 C6G
CONECT      H55    1 C2G
CONECT      H56    1 O2G
CONECT      H57    1 C3G
CONECT      H58    1 O3G
CONECT      H59    1 C4G
CONECT      H60    1 N4A
CONECT      H62    1 C01
CONECT      H63    1 C02
CONECT      H64    1 C02
CONECT      H65    1 C02
END   
HET    JBT            152
HETNAM     JBT GDP-N-acetylperosamine-coenzyme A
FORMUL      JBT    C39 H64 N13 O30 P5 S1

RESIDUE   JC1     77
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  C22  H28 H28A
CONECT      C22    4 C28  C23  C20  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  O03  H24 H24A
CONECT      O03    2 C24 HO03
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  C08  H14
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C09  H11 H11A
CONECT      C09    4 C11  C08  H09 H09A
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C07  C05  H06
CONECT      C05    3 C06  C04  C10
CONECT      C04    4 C05  C03  H04 H04A
CONECT      C03    4 C04  O02  C02  H03
CONECT      O02    2 C03 HO02
CONECT      C02    4 C03  C01  H02 H02A
CONECT      C01    4 C02  O01  C10  H01
CONECT      O01    2 C01 HO01
CONECT      C10    3 C05  C01  C19
CONECT      C19    3 C10  H19 H19A
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO03    1 O03
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H07    1 C07
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H03    1 C03
CONECT     HO02    1 O02
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H01    1 C01
CONECT     HO01    1 O01
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    JC1             77
HETNAM     JC1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydr
HETNAM   2 JC1 oxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-
HETNAM   3 JC1 1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan
HETNAM   4 JC1 e-1,3-diol
FORMUL      JC1    C28 H46 O3

RESIDUE   JCB     32
CONECT      C1     3 C3   C10  HB
CONECT      C3     3 C1   C5   HC
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H4
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C13  S6
CONECT      C13    3 N11  C15  HA
CONECT      C15    3 C9   C13  H1
CONECT      O21    1 S6
CONECT      O24    1 S6
CONECT      C25    4 C28  H2   H10  H11
CONECT      C28    3 C25  C29  C37
CONECT      S6     4 N11  O21  O24  C33
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C29  C33  H13
CONECT      C33    3 S6   C31  C35
CONECT      C35    3 C33  C37  H3
CONECT      C37    3 C28  C35  H37
CONECT      HB     1 C1
CONECT      HC     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C7
CONECT      HA     1 C13
CONECT      H1     1 C15
CONECT      H2     1 C25
CONECT      H10    1 C25
CONECT      H11    1 C25
CONECT      H29    1 C29
CONECT      H13    1 C31
CONECT      H3     1 C35
CONECT      H37    1 C37
END   
HET    JCB             32
HETNAM     JCB N-(P-TOLUENESULFONYL)-INDOLE
FORMUL      JCB    C15 H13 N1 O2 S1

RESIDUE   JCL     30
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C6   C2   H1
CONECT      C6     3 N1   CL   C5
CONECT      CL     1 C6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   C8  H7C1 H7C2
CONECT      C2     3 N3   N1   O1
CONECT      C4     3 N3   C5   O2
CONECT      O1     1 C2
CONECT      O2     1 C4
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   O27 H101 H102
CONECT      O27    2 C10  P
CONECT      P      4 O27  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    JCL             30
HETNAM     JCL 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
HETNAM   2 JCL  BUTYL PHOSPHATE
FORMUL      JCL    C8 H12 Cl1 N2 O6 P1

RESIDUE   JDC     73
CONECT      C1     4 N2   C8A  H1   H2
CONECT      N2     3 C1   C3   H3
CONECT      C3     4 N2   C4   C1A  H5
CONECT      C4     4 C3   C4A  H6   H7
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   O7   C8
CONECT      O7     2 C7   H10
CONECT      C8     3 C7   C8A  H11
CONECT      C8A    3 C1   C4A  C8
CONECT      C1A    3 C3   O1   N2A
CONECT      O1     1 C1A
CONECT      N2A    3 C1A  C2A  H12
CONECT      C2A    4 N2A  C3A  C4D  H13
CONECT      C3A    4 C2A  C3D  C3B  H14
CONECT      C3D    4 C3A  H15  H16  H17
CONECT      C3B    4 C3A  H18  H19  H20
CONECT      C4D    4 C2A  N11  H21  H22
CONECT      N11    3 C4D  C21  C61
CONECT      C21    4 N11  C31  H24  H25
CONECT      C31    4 C21  C34  C41  H26
CONECT      C34    4 C31  H27  H28  H29
CONECT      C41    4 C31  C51  C4E  C1C
CONECT      C51    4 C41  C61  H30  H31
CONECT      C61    4 N11  C51  H32  H33
CONECT      C4E    4 C41  H34  H35  H36
CONECT      C1C    3 C41  C2C  C6C
CONECT      C2C    3 C1C  C3C  H37
CONECT      C3C    3 C2C  O3C  C4C
CONECT      O3C    2 C3C  H38
CONECT      C4C    3 C3C  C5C  H39
CONECT      C5C    3 C4C  C6C  H40
CONECT      C6C    3 C1C  C5C  H41
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 O7
CONECT      H11    1 C8
CONECT      H12    1 N2A
CONECT      H13    1 C2A
CONECT      H14    1 C3A
CONECT      H15    1 C3D
CONECT      H16    1 C3D
CONECT      H17    1 C3D
CONECT      H18    1 C3B
CONECT      H19    1 C3B
CONECT      H20    1 C3B
CONECT      H21    1 C4D
CONECT      H22    1 C4D
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 C31
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 C51
CONECT      H31    1 C51
CONECT      H32    1 C61
CONECT      H33    1 C61
CONECT      H34    1 C4E
CONECT      H35    1 C4E
CONECT      H36    1 C4E
CONECT      H37    1 C2C
CONECT      H38    1 O3C
CONECT      H39    1 C4C
CONECT      H40    1 C5C
CONECT      H41    1 C6C
END   
HET    JDC             73
HETNAM     JDC (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3
HETNAM   2 JDC ,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-
HETNAM   3 JDC tetrahydroisoquinoline-3-carboxamide
FORMUL      JDC    C28 H39 N3 O3

RESIDUE   JDR     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 N1   C5  CL20
CONECT      N7     3 C4   C23  HN7
CONECT      C8     3 C9   C13  C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      C18    3 C5   O19  H18
CONECT      O19    1 C18
CONECT     CL20    1 C6
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  H22 H22A H22B
CONECT      C23    4 N7   C8   H23 H23A
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    JDR             36
HETSYN     JDR 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)ami
HETSYN   2 JDR no]methyl}benzenesulfonamide
HETNAM     JDR 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl
HETNAM   2 JDR ]amino}methyl)benzenesulfonamide
FORMUL      JDR    C13 H13 Cl1 N4 O3 S2

RESIDUE   JDT     39
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C72  H71  H72
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      C72    4 C7  H72A H72B H72C
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT     H72C    1 C72
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    JDT             39
HETNAM     JDT 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
FORMUL      JDT    C11 H17 N2 O8 P1

RESIDUE   JE2     78
CONECT      C3     3 C4   C1   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C1   C8
CONECT      C1     3 C3   C7   O2
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     3 C6   O10  N11
CONECT      O2     2 C1   HO2
CONECT      O10    1 C9
CONECT      C22    3 O23  C20  N24
CONECT      N11    3 C9   C12  H11
CONECT      O23    1 C22
CONECT      C20    4 C22  C12  O21  H20
CONECT      C14    3 C13  C15  C19
CONECT      C13    4 C14  C12 H131 H132
CONECT      C17    3 C16  C18  H17
CONECT      C12    4 N11  C20  C13  H12
CONECT      O21    2 C20  H21
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C14  C18  H19
CONECT      C16    3 C17  C15  H16
CONECT      C18    3 C17  C19  H18
CONECT      C31    3 O32  C30  N33
CONECT      N24    3 C22  C30  C25
CONECT      O32    1 C31
CONECT      C30    4 C31  N24  C27  H30
CONECT      C27    4 C30  C28  C29  S26
CONECT      C25    4 N24  S26 H251 H252
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      S26    2 C27  C25
CONECT      N33    3 C31  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C41    4 C36 H411 H412 H413
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HO2    1 O2
CONECT      H11    1 N11
CONECT      H20    1 C20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    JE2             78
HETSYN     JE2 JE-2147, AG1776, KNI-764
HETNAM     JE2 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl
HETNAM   2 JE2 )amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzy
HETNAM   3 JE2 l)-1,3-thiazolidine-4-carboxamide
FORMUL      JE2    C32 H37 N3 O5 S1

RESIDUE   JEF    104
CONECT      C38    4 O12 H381 H382 H383
CONECT      O12    2 C38  C37
CONECT      C37    4 O12  C36 H371 H372
CONECT      C36    4 C37  O11 H361 H362
CONECT      O11    2 C36  C33
CONECT      C33    4 O11  C34  C32  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C32    4 C33  O10 H321 H322
CONECT      O10    2 C32  C19
CONECT      C19    4 O10  C40  C20  H19
CONECT      C40    4 C19 H401 H402 H403
CONECT      C20    4 C19  O   H201 H202
CONECT      O      2 C20  C
CONECT      C      4 O    C18  C17  H
CONECT      C18    4 C   H181 H182 H183
CONECT      C17    4 C    OH  H171 H172
CONECT      OH     2 C17  C2
CONECT      C2     4 OH   C1   C3   H2
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C6   C4   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   O3   H41  H42
CONECT      O3     2 C4   C7
CONECT      C7     4 O3   C9   C8   H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C11
CONECT      C11    4 O4   C12  C10  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C11  O5  H101 H102
CONECT      O5     2 C10  C13
CONECT      C13    4 O5   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13  O6  H141 H142
CONECT      O6     2 C14  C16
CONECT      C16    4 O6   C30 H161 H162
CONECT      C30    4 C16  C31  N1   H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      N1     3 C30 HN11 HN12
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H19    1 C19
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 C2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    JEF            104
HETSYN     JEF JEFFAMINE
HETNAM     JEF O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE G
HETNAM   2 JEF LYCOL 500)
FORMUL      JEF    C30 H63 N1 O10

RESIDUE   JEN     41
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   N4   C8
CONECT      N4     2 C3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C7   N9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C6   C10  C14
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 N9   C13 H141 H142
CONECT      C15    3 N12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C17 H211 H212 H213
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    JEN             41
HETNAM     JEN 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZIN
HETNAM   2 JEN E
FORMUL      JEN    C16 H20 N4 O1

RESIDUE   JF1     41
CONECT      CAJ    4 CAO  CAL  H1   H2
CONECT      CAO    4 CAJ  CAD  CAM  NAN
CONECT      CAD    4 CAO  H3   H4   H5
CONECT      CAM    4 CAO  CAC  CAF  H6
CONECT      CAC    4 CAM  H7   H8   H9
CONECT      CAF    4 CAM  CAE  H10  H11
CONECT      CAE    4 CAF  CAH  H12  H13
CONECT      CAH    4 CAE  NAN  H14  H15
CONECT      NAN    4 CAO  CAH  CAI  H16
CONECT      CAI    4 NAN  CAG  H17  H18
CONECT      CAG    4 CAI  CAL  H19  H20
CONECT      CAL    4 CAJ  CAG  CAK  H21
CONECT      CAK    3 CAL  CAB  CAA
CONECT      CAB    3 CAK  H22  H23
CONECT      CAA    4 CAK  H24  H25  H26
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAM
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 NAN
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 CAL
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    JF1             41
HETNAM     JF1 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr
HETNAM   2 JF1 o-2H-quinolizinium
FORMUL      JF1    C14 H26 N1 1+

RESIDUE   JF2     41
CONECT      CAJ    4 CAO  CAL  H1   H2
CONECT      CAO    4 CAJ  CAD  CAM  NAN
CONECT      CAD    4 CAO  H3   H4   H5
CONECT      CAM    4 CAO  CAC  CAF  H6
CONECT      CAC    4 CAM  H7   H8   H9
CONECT      CAF    4 CAM  CAE  H10  H11
CONECT      CAE    4 CAF  CAH  H12  H13
CONECT      CAH    4 CAE  NAN  H14  H15
CONECT      NAN    4 CAO  CAH  CAI  H16
CONECT      CAI    4 NAN  CAG  H17  H18
CONECT      CAG    4 CAI  CAL  H19  H20
CONECT      CAL    4 CAJ  CAG  CAK  H21
CONECT      CAK    3 CAL  CAB  CAA
CONECT      CAB    3 CAK  H22  H23
CONECT      CAA    4 CAK  H24  H25  H26
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAD
CONECT      H4     1 CAD
CONECT      H5     1 CAD
CONECT      H6     1 CAM
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAF
CONECT      H11    1 CAF
CONECT      H12    1 CAE
CONECT      H13    1 CAE
CONECT      H14    1 CAH
CONECT      H15    1 CAH
CONECT      H16    1 NAN
CONECT      H17    1 CAI
CONECT      H18    1 CAI
CONECT      H19    1 CAG
CONECT      H20    1 CAG
CONECT      H21    1 CAL
CONECT      H22    1 CAB
CONECT      H23    1 CAB
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
END   
HET    JF2             41
HETNAM     JF2 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydr
HETNAM   2 JF2 o-2H-quinolizinium
FORMUL      JF2    C14 H26 N1 1+

RESIDUE   JF4     41
CONECT      CAA    3 CAK  H1   H2
CONECT      CAK    3 CAA  CAB  CAL
CONECT      CAB    4 CAK  H3   H4   H5
CONECT      CAL    4 CAK  CAG  CAJ  H6
CONECT      CAG    4 CAL  CAI  H7   H8
CONECT      CAI    4 CAG  CAO  H9   H10
CONECT      CAO    4 CAI  CAD  NAN  CAH
CONECT      CAD    4 CAO  H11  H12  H13
CONECT      NAN    4 CAO  CAJ  CAM  H14
CONECT      CAJ    4 CAL  NAN  H15  H16
CONECT      CAH    4 CAO  CAE  H17  H18
CONECT      CAE    4 CAH  CAF  H19  H20
CONECT      CAF    4 CAE  CAM  H21  H22
CONECT      CAM    4 NAN  CAF  CAC  H23
CONECT      CAC    4 CAM  H24  H25  H26
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAB
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAL
CONECT      H7     1 CAG
CONECT      H8     1 CAG
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAD
CONECT      H15    1 CAJ
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 CAH
CONECT      H19    1 CAE
CONECT      H20    1 CAE
CONECT      H21    1 CAF
CONECT      H22    1 CAF
CONECT      H23    1 CAM
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CAC
CONECT      H14    1 NAN
END   
HET    JF4             41
HETNAM     JF4 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydr
HETNAM   2 JF4 o-2H-quinolizinium
FORMUL      JF4    C14 H26 N1 1+

RESIDUE   JFD     14
CONECT      BR     1 C5
CONECT      C5     3 BR   C4   C6
CONECT      C4     3 C5   O8   N3
CONECT      O8     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O9   N1
CONECT      O9     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   N7
CONECT      N7     3 C6   HN7 HN7A
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
END   
HET    JFD             14
HETSYN     JFD 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
HETNAM     JFD 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
FORMUL      JFD    C4 H4 Br1 N3 O2

RESIDUE   JFK     66
CONECT      C      3 O    CA   NBI
CONECT      N      3 CA   CBG  SBK
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 OAU  HAA HAAA HAAB
CONECT      CAB    4 OAV  HAB HABA HABB
CONECT      OAD    1 CBD
CONECT      OAE    1 SBK
CONECT      OAF    1 SBK
CONECT      CAG    3 CAH  CAZ  HAG
CONECT      CAH    3 CAG  CBB  HAH
CONECT      CAI    3 CAJ  CBA  HAI
CONECT      CAJ    3 CAI  CBE  HAJ
CONECT      CAK    3 CAZ  CBC  HAK
CONECT      CAL    3 CBA  CBF  HAL
CONECT      CAM    4 CB   CAO  HAM HAMA
CONECT      CAN    4 CAR  OAW  HAN HANA
CONECT      CAO    4 CAM  CBG  HAO HAOA
CONECT      CAQ    4 CAS  CBG  HAQ HAQA
CONECT      CAR    4 CAN  NBI  HAR HARA
CONECT      CAS    4 CAQ  NBI  HAS HASA
CONECT      NAT    3 CBD  CBE HNAT
CONECT      OAU    2 CAA  CBB
CONECT      OAV    2 CAB  CBC
CONECT      OAW    2 CAN  CAZ
CONECT      SAX    2 CBD  CBF
CONECT      CAZ    3 CAG  CAK  OAW
CONECT      CBA    3 CAI  CAL  SBK
CONECT      CBB    3 CAH  OAU  CBC
CONECT      CBC    3 CAK  OAV  CBB
CONECT      CBD    3 OAD  NAT  SAX
CONECT      CBE    3 CAJ  NAT  CBF
CONECT      CBF    3 CAL  SAX  CBE
CONECT      CBG    4 N    CAO  CAQ  HBG
CONECT      NBI    3 C    CAR  CAS
CONECT      SBK    4 N    OAE  OAF  CBA
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAT    1 NAT
CONECT      HBG    1 CBG
END   
HET    JFK             66
HETNAM     JFK (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,
HETNAM   2 JFK 3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabic
HETNAM   3 JFK yclo[4.3.1]decan-2-one
FORMUL      JFK    C25 H29 N3 O7 S2

RESIDUE   JFQ     33
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C3   C4   HN2
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     3 C7   HN3 HN3A
CONECT      C4     4 N2   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 N3   C6   C8   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C4   C8   H9   H9A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    JFQ             33
HETNAM     JFQ trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
FORMUL      JFQ    C9 H21 N3

RESIDUE   JG1     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   N8   O11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    3 C10  C13  O14
CONECT      C13    4 C12  C15  H13 H13A
CONECT      O14    1 C12
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    JG1             46
HETNAM     JG1 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta
HETNAM   2 JG1 n-1-one
FORMUL      JG1    C20 H21 N3 O2

RESIDUE   JG2     49
CONECT      N1     2 C2   C6
CONECT      O1     2 C12  HO1
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   N8   O11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   O11  C12
CONECT      O11    2 C7   C10
CONECT      C12    4 O1   C10  C13  O14
CONECT      C13    4 C12  C15  H13 H13A
CONECT      O14    2 C12 HO14
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    JG2             49
HETSYN     JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta
HETSYN   2 JG2 n-1-one, bound form
HETNAM     JG2 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]hepta
HETNAM   2 JG2 ne-1,1-diol
FORMUL      JG2    C20 H23 N3 O3

RESIDUE   JG3     42
CONECT      C1     4 O1   C4   C8   H1
CONECT      N      3 C8   H2   H21
CONECT      O1     2 C1   H3
CONECT      C      3 O    CA   OXT
CONECT      N2     3 C3   C4   CA
CONECT      O      1 C
CONECT      C3     4 N2   C15  H4   H5
CONECT      C4     4 C1   N2   H6   H7
CONECT      C5     3 C12  C13  H8
CONECT      C6     3 C12  C14  H9
CONECT      C7     3 C13  C14  H10
CONECT      C8     4 C1   N    C10  H11
CONECT      CA     4 C    N2   C11  H12
CONECT      C10    4 C8   C14  H13  H14
CONECT      C11    4 CA   C15  H15  H16
CONECT      C12    3 C5   C6   H17
CONECT      C13    3 C5   C7   H18
CONECT      C14    3 C6   C7   C10
CONECT      C15    4 C3   C11  H19  H20
CONECT      H1     1 C1
CONECT      H2     1 N
CONECT      H3     1 O1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 CA
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C13
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    JG3             42
HETNAM     JG3 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
FORMUL      JG3    C15 H22 N2 O3

RESIDUE   JGZ     60
CONECT      C1     3 C2   N6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N9
CONECT      N6     2 C1   C5
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C22  C26
CONECT      N9     3 C5   C10  HN9
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 N13  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S31
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C8   C23  C28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C8   C25  C27
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C22  H28 H28A H28B
CONECT      C29    2 C24  N30
CONECT      N30    1 C29
CONECT      S31    4 C19  N32  O33  O34
CONECT      N32    3 S31 HN32 HN3A
CONECT      O33    1 S31
CONECT      O34    1 S31
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
END   
HET    JGZ             60
HETNAM     JGZ 4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]am
HETNAM   2 JGZ ino}piperidin-1-yl)benzenesulfonamide
FORMUL      JGZ    C24 H26 N6 O3 S1

RESIDUE   JH0    159
CONECT      O4     1 C
CONECT      C      3 O4   C12  N
CONECT      C12    4 C    C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      N      3 C    ON1  C1
CONECT      ON1    2 N    HN1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     4 C4   N2   C6   H5
CONECT      N2     3 C5   C11  HN2
CONECT      C11    3 N2   O3   C39
CONECT      O3     1 C11
CONECT      C39    4 C11  N4   C37  H39
CONECT      N4     2 C39  C38
CONECT      C38    3 N4   O6   C45
CONECT      O6     2 C38  C37
CONECT      C37    4 C39  O6  H371 H372
CONECT      C45    3 C38  C44  C40
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C45  C41  O7
CONECT      O7     2 C40  HO7
CONECT      C6     3 C5   O    O1
CONECT      O      1 C6
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C9   C8   H7
CONECT      C9     4 C7   H91  H92  H93
CONECT      C8     4 C7   C10  H81  H82
CONECT      C10    3 C8   O2   N1
CONECT      O2     1 C10
CONECT      N1     3 C10  C35  H1
CONECT      C35    4 N1   C36  C34  H35
CONECT      C36    3 C35  O5   N3
CONECT      O5     1 C36
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  N3  H311 H312
CONECT      N3     3 C36  C31  ON2
CONECT      ON2    2 N3  SI70
CONECT     SI70    4 ON2  C27  C46  C47
CONECT      C27    4SI70  C28  C29  C30
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C30    4 C27 H301 H302 H303
CONECT      C46    3SI70  C51  C52
CONECT      C47    3SI70  C53  C57
CONECT      C48    3 C49  C52  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C46  C50  H51
CONECT      C52    3 C46  C48  H52
CONECT      C53    3 C47  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C47  C56  H57
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HN1    1 ON1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H39    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      HO7    1 O7
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 N1
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
END   
HET    JH0            159
HETNAM     JH0 6-(HYDROXY-HEXADECANOYL-AMINO)-2-{[(4S)-2-(2-HYDROXY-PH
HETNAM   2 JH0 ENYL)-4,5-DIHYDRO-OXAZOLE-4-CARBONYL]-AMINO}-HEXANOIC A
HETNAM   3 JH0 CID 2-[(3S)-1-(TERT-BUTYL-DIPHENYL-SILANYLOXY)-2-OXO-AZ
HETNAM   4 JH0 EPAN-3-YLCARBAMOYL]-(1S)-1-METHYL-ETHYL ESTER
FORMUL      JH0    C58 H85 N5 O10 Si1

RESIDUE   JH2     48
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   C17
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C14
CONECT      O3     2 C10  C11
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C15
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 O3   C9   C11  H10
CONECT      C11    4 O3   C10  C12  C16
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C3   H14 H14A H14B
CONECT      C15    4 C7   H15 H15A H15B
CONECT      C16    4 C11  H16 H16A H16B
CONECT      C17    4 O1   H17 H17A H17B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    JH2             48
HETSYN     JH2 JH II, Juvenile hormone II
HETNAM     JH2 methyl (2E,6E)-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-
HETNAM   2 JH2 3,7-dimethylnona-2,6-dienoate
FORMUL      JH2    C17 H28 O3

RESIDUE   JH3     45
CONECT      C1     3 O2   O1   C2
CONECT      O2     1 C1
CONECT      O1     2 C1   CM
CONECT      CM     4 O1   HM   HMA  HMB
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3   H3' H3'A H3'B
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C7'  C8
CONECT      C7'    4 C7   H7' H7'A H7'B
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   CA   H9   H9A
CONECT      CA     4 C9   O3   CB   HA
CONECT      O3     2 CA   CB
CONECT      CB     4 CA   O3   CB'  CC
CONECT      CB'    4 CB   HB' HB'A HB'B
CONECT      CC     4 CB   HC   HCA  HCB
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     H3'B    1 C3'
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB'    1 CB'
CONECT     HB'A    1 CB'
CONECT     HB'B    1 CB'
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HCB    1 CC
END   
HET    JH3             45
HETSYN     JH3 JH III, juvenile hormone III
HETNAM     JH3 methyl (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dim
HETNAM   2 JH3 ethylnona-2,6-dienoate
FORMUL      JH3    C16 H26 O3

RESIDUE   JHG     70
CONECT      C1     4 C2   N3   C15  H1
CONECT      C2     4 C1   C17  N18  H2
CONECT      N3     3 C1   C4   HN3
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     4 C8   F10  F11  F12
CONECT      F10    1 C9
CONECT      F11    1 C9
CONECT      F12    1 C9
CONECT      C13    3 C8   C14  H13
CONECT      C14    3 C5   C13  H14
CONECT      C15    4 C1   N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 C2   N16  H17 H17A
CONECT      N18    3 C2   C19  S28
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      S28    4 N18  O29  O30  C31
CONECT      O29    1 S28
CONECT      O30    1 S28
CONECT      C31    3 S28  C32  C39
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  N36  O37
CONECT      N36    3 C35 HN36 HN3A
CONECT      O37    1 C35
CONECT      C38    3 C34  C39  H38
CONECT      C39    3 C31  C38  H39
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    JHG             70
HETNAM     JHG 4-{(3-phenylpropyl)[(3S,4S)-4-{[4-(trifluoromethyl)benz
HETNAM   2 JHG yl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
FORMUL      JHG    C28 H31 F3 N4 O3 S1

RESIDUE   JHM     27
CONECT      S      4 O6   O7   O8   O9
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 S    C6
CONECT      O7     1 S
CONECT      O8     2 S    HO8
CONECT      O9     1 S
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO8    1 O8
END   
HET    JHM             27
HETNAM     JHM 2-deoxy-6-O-sulfo-alpha-D-arabino-hexopyranose
FORMUL      JHM    C6 H12 O8 S1

RESIDUE   JHZ     62
CONECT      P      4 O1P  O2P  O5X  OPP
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      P2     4 O1   O3P  O4P  OPP
CONECT      C3     4 C2   N3   C4   C3M
CONECT      N3     3 C3   HN3 HN3A
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C1X    4 N11  C2X  O4X  H1X
CONECT      N11    3 C1X  C21  C61
CONECT      O1P    2 P   HO1P
CONECT      C2X    4 C1X  C3X  H2X H2XA
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      O2P    1 P
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      N31    3 C21  C41 HN31
CONECT      C3M    4 C3   H3M H3MA H3MB
CONECT      O3P    2 P2  HO3P
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1X  C4X
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      O4P    1 P2
CONECT      C5X    4 C4X  O5X  H5X H5XA
CONECT      O5X    2 P    C5X
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51  H5A H5AA H5AB
CONECT      C61    3 N11  C51  H61
CONECT      OPP    2 P    P2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H1X    1 C1X
xxCONECT     HO1P    1 O1P
CONECT      H2X    1 C2X
CONECT     H2XA    1 C2X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
CONECT     HN31    1 N31
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
xxCONECT     HO3P    1 O3P
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H5XA    1 C5X
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H61    1 C61
END   
HET    JHZ             62
HETNAM     JHZ (2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyra
HETNAM   2 JHZ n-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-
HETNAM   3 JHZ dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl d
HETNAM   4 JHZ ihydrogen diphosphate (non-preferred name)
FORMUL      JHZ    C17 H27 N3 O13 P2

RESIDUE   JI1     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N8   H3'
CONECT      C4'    4 C3'  C5'  C7   H4'
CONECT      C5'    4 N1'  C4' H5'1 H5'2
CONECT      C7     4 C6   C4'  H71  H72
CONECT      N8     3 C3'  C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11 HO12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN1'    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
END   
HET    JI1             40
HETSYN     JI1 (+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidi
HETSYN   2 JI1 n-3'-ylamino}propan-1-ol
HETNAM     JI1 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3
HETNAM   2 JI1 -yl}amino)propan-1-ol
FORMUL      JI1    C13 H22 N4 O1

RESIDUE   JI2     38
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     2 C6   C2
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N8   H3'
CONECT      C4'    4 C3'  C5'  C7   H4'
CONECT      C5'    4 N1'  C4' H5'1 H5'2
CONECT      C7     4 C2   C4'  H71  H72
CONECT      N8     3 C3'  C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN1'    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    JI2             38
HETSYN     JI2 (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolid
HETSYN   2 JI2 in-3'-yl}ethane-1,2-diamine
HETNAM     JI2 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-
HETNAM   2 JI2 yl}ethane-1,2-diamine
FORMUL      JI2    C12 H21 N5

RESIDUE   JI3     54
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  CL   C24
CONECT      CL     1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  C12
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     2 C6   C2
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N8   H3'
CONECT      C4'    4 C3'  C5'  C7   H4'
CONECT      C5'    4 N1'  C4' H5'1 H5'2
CONECT      C7     4 C2   C4'  H71  H72
CONECT      C8     4 C4   H81  H82  H83
CONECT      N8     3 C3'  C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 C26  N11 H121 H122
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HN1'    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    JI3             54
HETNAM     JI3 N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-2-YL)METHYL]PYRR
HETNAM   2 JI3 OLIDIN-3-YL}-N'-(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE
FORMUL      JI3    C20 H28 Cl1 N5

RESIDUE   JI4     57
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C3'  HN1
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N11    2 C21  C61
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 N11  C31  C71
CONECT      C3'    4 N1   C2'  C4'  H3'
CONECT      C31    3 C21  C41  H31
CONECT      C4'    4 C3'  C5'  C71  H4'
CONECT      C41    3 C31  C51  C81
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 N11  C51  N61
CONECT      N61    3 C61 HN61 HN6A
CONECT      C71    4 C21  C4'  H71 H71A
CONECT      C81    4 C41  H81 H81A H81B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H51    1 C51
CONECT     HN61    1 N61
CONECT     HN6A    1 N61
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    JI4             57
HETSYN     JI4 N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)me
HETSYN   2 JI4 thyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,
HETSYN   3 JI4 2-diamine tetrahydrochloride
HETNAM     JI4 N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr
HETNAM   2 JI4 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia
HETNAM   3 JI4 mine
FORMUL      JI4    C21 H30 F1 N5

RESIDUE   JI5     57
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C3'  HN1
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      N11    2 C21  C61
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 N11  C31  C71
CONECT      C3'    4 N1   C2'  C4'  H3'
CONECT      C31    3 C21  C41  H31
CONECT      C4'    4 C3'  C5'  C71  H4'
CONECT      C41    3 C31  C51  C81
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 N11  C51  N61
CONECT      N61    3 C61 HN61 HN6A
CONECT      C71    4 C21  C4'  H71 H71A
CONECT      C81    4 C41  H81 H81A H81B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H51    1 C51
CONECT     HN61    1 N61
CONECT     HN6A    1 N61
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
END   
HET    JI5             57
HETSYN     JI5 N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)meth
HETSYN   2 JI5 yl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-
HETSYN   3 JI5 diamine tetrahydrochloride
HETNAM     JI5 N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr
HETNAM   2 JI5 olidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-dia
HETNAM   3 JI5 mine
FORMUL      JI5    C21 H30 F1 N5

RESIDUE   JI7     54
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   C8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      C7     4 C2   C4'  H71  H72
CONECT      C4'    4 C7   C3'  C5'  H4'
CONECT      C3'    4 C4'  C2'  N8   H3'
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C5'    4 C4'  N1' H5'1 H5'2
CONECT      N8     3 C3'  C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C26 H121 H122
CONECT      C26    3 C12  C25  C21
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  CL
CONECT      C21    3 C26  C22  H21
CONECT      CL     1 C22
CONECT      C8     4 C4   H81  H82  H83
CONECT      N6     3 C6  HN61 HN62
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN1'    1 N1'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    JI7             54
HETSYN     JI7 (+-)-N1-{trans-4'-[(6"-amino-4"-methylpyridin-2"-yl)met
HETSYN   2 JI7 hyl]pyrrolidin-3'-yl}-N2-(3'-chlorobenzyl)ethane-1,2-di
HETSYN   3 JI7 amine
HETNAM     JI7 N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrr
HETNAM   2 JI7 olidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-diamine
FORMUL      JI7    C20 H28 Cl1 N5

RESIDUE   JIM     19
CONECT      OAA    2 CAB HOAA
CONECT      CAB    4 OAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  OAH  HAC
CONECT      CAD    4 CAC  OAE  HAD HADA
CONECT      OAE    2 CAD  CAF
CONECT      CAF    3 OAE  OAG  CAI
CONECT      OAG    1 CAF
CONECT      OAH    2 CAC HOAH
CONECT      CAI    4 CAF  HAI HAIA HAIB
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
END   
HET    JIM             19
HETSYN     JIM (1R)-1-glycerol acetate
HETNAM     JIM (2R)-2,3-dihydroxypropyl acetate
FORMUL      JIM    C5 H10 O4

RESIDUE   JIN     44
CONECT      C10    3 C09  C01  H10
CONECT      C12    3 N11  O14  C09
CONECT      C13    4 N11 H131 H132 H133
CONECT      C15    3 C16  C20  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C09  C18
CONECT      C20    3 C15  C19  CL5
CONECT      C27    3 C28  C26  N08
CONECT      C30    3 C31  F35  C29
CONECT      C31    3 C30  C26  H31
CONECT      C34    4 C29 H341 H342 H343
CONECT      F35    1 C30
CONECT      C29    3 C30  C34  C28
CONECT      C28    3 C27  C29  H28
CONECT      C26    3 C27  C31  H26
CONECT      N08    3 C27  C04 HN08
CONECT      C04    3 N08  N03  N05
CONECT      N03    2 C04  C02
CONECT      C02    3 N03  C01  H02
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N11  C01
CONECT      N11    3 C12  C13  C06
CONECT      O14    1 C12
CONECT      C09    3 C10  C12  C19
CONECT      C01    3 C10  C02  C06
CONECT      C18    3 C19  C17  CL4
CONECT      C17    3 C16  C18  H17
CONECT      CL4    1 C18
CONECT      CL5    1 C20
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     HN08    1 N08
CONECT      H02    1 C02
CONECT      H17    1 C17
END   
HET    JIN             44
HETSYN     JIN PD180970
HETNAM     JIN 6-(2,6-DICHLOROPHENYL)-2-[(4-FLUORO-3-METHYLPHENYL)AMIN
HETNAM   2 JIN O]-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      JIN    C21 H15 Cl2 F1 N4 O1

RESIDUE   JJ3     46
CONECT      C1     3 C2   C16  O27
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   O5   C15
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C8   C17  H6
CONECT      C8     4 C6   C10  C13  H8
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C8   C12  C15  H13
CONECT      C15    3 C4   C13  C16
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C6   C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C22
CONECT      O21    2 C20  H21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C24    4 C3   O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C1   H27
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H27    1 O27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H21    1 O21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    JJ3             46
HETNAM     JJ3 (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-6-(METHOXYMETHYL)-1,2,
HETNAM   2 JJ3 3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
FORMUL      JJ3    C20 H22 O4

RESIDUE   JJJ     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C3   O7   SG
CONECT      O7     1 C7
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 C7   CB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    JJJ             25
HETNAM     JJJ S-(pyridin-3-ylcarbonyl)-L-cysteine
FORMUL      JJJ    C9 H10 N2 O3 S1

RESIDUE   JJK     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   O7   SG   H7
CONECT      O7     2 C7   HO7
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 C7   CB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    JJK             27
HETNAM     JJK S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine
FORMUL      JJK    C9 H12 N2 O3 S1

RESIDUE   JJL     31
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O15
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   O7   SG   H7
CONECT      O7     2 C7   HO7
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 C7   CB
CONECT      O15    2 C5   C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HXT    1 OXT
END   
HET    JJL             31
HETNAM     JJL S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine
FORMUL      JJL    C10 H14 N2 O4 S1

RESIDUE   JJZ     51
CONECT      CAA    3 CAB  CAG  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      OAD    1 CAK
CONECT      OAE    1 CAN
CONECT     CLAF    1 CAG
CONECT      CAG    3 CAA CLAF  CAH
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAC  CAH  NAJ
CONECT      NAJ    3 CAI  CAK HNAJ
CONECT      CAK    3 OAD  NAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 OAE  CAM  NAO
CONECT      NAO    3 CAN  NAP HNAO
CONECT      NAP    2 NAO  CAQ
CONECT      CAQ    3 NAP  CAU  HAQ
CONECT      CAR    3 CAS  CAY  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  CBA
CONECT      CAU    3 CAQ  CAT  CAV
CONECT      CAV    3 CAU  CAW  CBC
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CBE  HAX
CONECT      CAY    3 CAR  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAT  CAZ  CBB
CONECT      CBB    3 CBA  CBC  HBB
CONECT      CBC    3 CAV  CBB  CBD
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CAX  CBD  HBE
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT     HNAJ    1 NAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAO    1 NAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
END   
HET    JJZ             51
HETNAM     JJZ 4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorop
HETNAM   2 JJZ henyl)-4-oxobutanamide
FORMUL      JJZ    C25 H20 Cl1 N3 O2

RESIDUE   JK1     61
CONECT      O1     1 C17
CONECT      N2     3 C17  C19  HN2
CONECT      C3     4 O5   H3   H3A  H3B
CONECT      O4     2 C25  C2
CONECT      C5     3 C8   C4   H5
CONECT      C6     3 C4   C9   H6
CONECT      C7     3 C10  C11  H7
CONECT      C8     3 C5   C19  H8
CONECT      C10    3 C7   C22  H10
CONECT      C11    3 C7   C23  H11
CONECT      C15    3 C20  C25  H15
CONECT      C16    3 N5   C21  H16
CONECT      C17    3 O1   N2   N3
CONECT      C18    3 C22  O2   N4
CONECT      C19    3 N2   C8   C9
CONECT      C20    3 C15  N4   C14
CONECT      C22    3 C10  C18  C13
CONECT      C23    3 C11  N5   C13
CONECT      C24    3 C26  O3   C14
CONECT      C25    3 O4   C15  C26
CONECT      C26    3 C24  C25  O5
CONECT      C1     4 O3   H1   H1A  H1B
CONECT      N1     2 N5   C12
CONECT      C2     4 O4   H2   H2A  H2B
CONECT      O2     1 C18
CONECT      N3     3 C17  C21  HN3
CONECT      O3     2 C24  C1
CONECT      C4     3 C5   C6   H4
CONECT      N4     3 C18  C20  HN4
CONECT      N5     3 C16  C23  N1
CONECT      O5     2 C3   C26
CONECT      C9     3 C6   C19  H9
CONECT      C12    3 N1   C21  H12
CONECT      C13    3 C22  C23  H13
CONECT      C14    3 C20  C24  H14
CONECT      C21    3 C16  N3   C12
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    JK1             61
HETSYN     JK1 3-(4-(3-phenylureido)-1H-pyrazol-1-yl)-N-(3,4,5-trimeth
HETSYN   2 JK1 oxyphenyl)benzamide
HETNAM     JK1 3-{4-[(phenylcarbamoyl)amino]-1H-pyrazol-1-yl}-N-(3,4,5
HETNAM   2 JK1 -trimethoxyphenyl)benzamide
FORMUL      JK1    C26 H25 N5 O5

RESIDUE   JK2     63
CONECT      C12    3 C36  C11  H12
CONECT      C13    3 C35  N19  H13
CONECT      C14    3 C27  C32  H14
CONECT      C16    3 C30  C29  H16
CONECT      C18    3 C29  O22  N20
CONECT      C26    3 N21  C11  C17
CONECT      C27    3 C14  N20  C15
CONECT      C31    3 C28  C10  N21
CONECT      C35    3 C13  C36  C17
CONECT      C36    3 C12  C35  N37
CONECT      F38    1 C28
CONECT      C28    3 C31  F38  C07
CONECT      C07    3 C28  C04  H07
CONECT      C04    3 C07  C05  H04
CONECT      C10    3 C31  C05  H10
CONECT      C05    3 C04  C10  H05
CONECT      N21    3 C26  C31 HN21
CONECT      C11    3 C12  C26  H11
CONECT      C17    3 C26  C35  H17
CONECT      N37    3 C36  N19  C30
CONECT      N19    2 C13  N37
CONECT      C30    3 C16  N37  C09
CONECT      C09    3 C30  C06  H09
CONECT      C06    3 C09  C08  H06
CONECT      C29    3 C16  C18  C08
CONECT      C08    3 C06  C29  H08
CONECT      O22    1 C18
CONECT      N20    3 C18  C27 HN20
CONECT      C15    3 C27  C33  H15
CONECT      C33    3 C15  O24  C34
CONECT      O24    2 C33  C02
CONECT      C02    4 O24  H02 H02A H02B
CONECT      C34    3 C33  O25  C32
CONECT      O25    2 C34  C03
CONECT      C03    4 O25  H03 H03A H03B
CONECT      C32    3 C14  C34  O23
CONECT      O23    2 C32  C01
CONECT      C01    4 O23  H01 H01A H01B
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H07    1 C07
CONECT      H04    1 C04
CONECT      H10    1 C10
CONECT      H05    1 C05
CONECT     HN21    1 N21
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H09    1 C09
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     HN20    1 N20
CONECT      H15    1 C15
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     H02B    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
END   
HET    JK2             63
HETNAM     JK2 3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-
HETNAM   2 JK2 trimethoxyphenyl)benzamide
FORMUL      JK2    C29 H25 F1 N4 O4

RESIDUE   JK3     42
CONECT     CL15    1 C14
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  O05 BR04
CONECT      O05    2 C03  C06
CONECT      C06    3 C01  O05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10 HN09
CONECT      C10    3 N09  C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3CL15  C13  C16
CONECT      C16    3 C10  C14  N17
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  N22  H19 H19A
CONECT      C20    4 N17  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C19  C21  C23
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    2 C23  C25
CONECT      C25    2 C24  H25
CONECT     BR04    1 C03
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     HN09    1 N09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
END   
HET    JK3             42
HETNAM     JK3 5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)ph
HETNAM   2 JK3 enyl)furan-2-carboxamide
FORMUL      JK3    C18 H17 Br1 Cl1 N3 O2

RESIDUE   JK4     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C4'  H08 H08A
CONECT      O09    2 C10  C3'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  F22  C23
CONECT      F22    1 C22
CONECT      C23    3 C22  F23  C24
CONECT      F23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 O09  C2'  C4'  H3'
CONECT      C4'    4 C08  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    JK4             56
HETNAM     JK4 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroe
HETNAM   2 JK4 thyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyrid
HETNAM   3 JK4 in-2-amine
FORMUL      JK4    C21 H26 F4 N4 O1

RESIDUE   JK5     56
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C4'  H08 H08A
CONECT      O09    2 C10  C3'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  F15  F16  C21
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  F23  C24
CONECT      F23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24 CL25  C26
CONECT     CL25    1 C25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 O09  C2'  C4'  H3'
CONECT      C4'    4 C08  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    JK5             56
HETNAM     JK5 6-{[(3R,4R)-4-(2-{[2-(3-chloro-5-fluorophenyl)-2,2-difl
HETNAM   2 JK5 uoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methyl
HETNAM   3 JK5 pyridin-2-amine
FORMUL      JK5    C21 H26 Cl1 F3 N4 O1

RESIDUE   JKE     16
CONECT      SD     2 CE1  HSD
CONECT      CG     3 CZ   OD1  OD2
CONECT      CZ     3 CG   CE1  CE2
CONECT      CD1    3 CE1  CG1  HD1
CONECT      OD1    1 CG
CONECT      CD2    3 CE2  CG1  HD2
CONECT      OD2    2 CG   H6
CONECT      CE1    3 SD   CZ   CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG1    3 CD1  CD2  HG1
CONECT      HSD    1 SD
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HG1    1 CG1
CONECT      H6     1 OD2
END   
HET    JKE             16
HETNAM     JKE 2-sulfanylbenzoic acid
FORMUL      JKE    C7 H6 O2 S1

RESIDUE   JKF     58
CONECT      CAA    4 OAV  HAA HAAA HAAB
CONECT      CAB    4 NBH  HAB HABA HABB
CONECT      CAC    4 NBI  HAC HACA HACB
CONECT      OAD    1 CBE
CONECT      FAE    1 CAX
CONECT      FAF    1 CAY
CONECT     CLAG    1 CAW
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAX  HAI
CONECT      CAJ    3 CAH  CAY  HAJ
CONECT      CAK    3 CAM  CAW  HAK
CONECT      CAL    3 CAN  CAW  HAL
CONECT      CAM    3 CAK  CAZ  HAM
CONECT      CAN    3 CAL  CAZ  HAN
CONECT      CAO    3 CAQ  CBA  HAO
CONECT      CAP    3 NAU  CBD  HAP
CONECT      CAQ    3 CAO  CBG  HAQ
CONECT      CAR    3 NAU  NBH  HAR
CONECT      CAS    3 CBB  CBE  HAS
CONECT      CAT    3 CBA  CBF  HAT
CONECT      NAU    2 CAP  CAR
CONECT      OAV    2 CAA  CBJ
CONECT      CAW    3CLAG  CAK  CAL
CONECT      CAX    3 FAE  CAI  CBC
CONECT      CAY    3 FAF  CAJ  CBC
CONECT      CAZ    3 CAM  CAN  CBJ
CONECT      CBA    3 CAO  CAT  CBJ
CONECT      CBB    3 CAS  CBC  CBF
CONECT      CBC    3 CAX  CAY  CBB
CONECT      CBD    3 CAP  NBH  CBJ
CONECT      CBE    3 OAD  CAS  NBI
CONECT      CBF    3 CAT  CBB  CBG
CONECT      CBG    3 CAQ  CBF  NBI
CONECT      NBH    3 CAB  CAR  CBD
CONECT      NBI    3 CAC  CBE  CBG
CONECT      CBJ    4 OAV  CAZ  CBA  CBD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
END   
HET    JKF             58
HETNAM     JKF 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5
HETNAM   2 JKF -yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1
HETNAM   3 JKF H)-one
FORMUL      JKF    C28 H22 Cl1 F2 N3 O2

RESIDUE   JKK     27
CONECT      CAE    3 CAF  CAG  H1
CONECT      CAF    3 CAE  CAM  H2
CONECT      CAG    3 CAE  CAN  H3
CONECT      CAH    3 CAM  CAN  H4
CONECT      CAI    4 CAJ  NAL  H5   H6
CONECT      CAJ    4 CAI  SAO  H7   H8
CONECT      CAK    4 CAN  NAL  H9   H10
CONECT      CAM    3 CAF  CAH  CL
CONECT      CAN    3 CAG  CAH  CAK
CONECT      NAL    3 CAI  CAK  H11
CONECT      OAA    1 SAO
CONECT      OAB    2 SAO  H12
CONECT      OAC    1 SAO
CONECT      SAO    4 CAJ  OAA  OAB  OAC
CONECT      CL     1 CAM
CONECT      H1     1 CAE
CONECT      H2     1 CAF
CONECT      H3     1 CAG
CONECT      H4     1 CAH
CONECT      H5     1 CAI
CONECT      H6     1 CAI
CONECT      H7     1 CAJ
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 CAK
CONECT      H11    1 NAL
CONECT      H12    1 OAB
END   
HET    JKK             27
HETNAM     JKK 2-[(3-chlorobenzyl)amino]ethanesulfonic acid
FORMUL      JKK    C9 H12 Cl1 N1 O3 S1

RESIDUE   JKM     31
CONECT      P      4 O2'  O20  O2P  O3P
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 P    C2'
CONECT      O20    2 P    C3'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O20  C4'  H3'
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HN3    1 N3
END   
HET    JKM             31
HETSYN     JKM Uridine 2',3'-cyclophosphate
HETNAM     JKM 1-[(2S,3aS,4S,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxi
HETNAM   2 JKM dotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimi
HETNAM   3 JKM dine-2,4(1H,3H)-dione
FORMUL      JKM    C9 H11 N2 O8 P1

RESIDUE   JKT     81
CONECT      C14    4 C15  C12 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C22    3 C17  C21  H22
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C12    3 C14  O13  N11
CONECT      O13    1 C12
CONECT      N11    3 C12  C23  C10
CONECT      C23    4 N11  C24 H231 H232
CONECT      C10    4 N11  C8   C25  H10
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C23  C25  N26  H24
CONECT      N26    3 C24  N27  C30
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  C29
CONECT      C30    3 N26  C29  H30
CONECT      C29    3 N28  C30  C31
CONECT      C31    4 C29  N32 H311 H312
CONECT      N32    3 C31  C33  H32
CONECT      O34    1 C33
CONECT      C33    3 N32  O34  O35
CONECT      O35    2 C33  C36
CONECT      C36    4 O35  C39  C37  C38
CONECT      C39    4 C36 H391 H392 H393
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      N7     3 C8   C3   C6
CONECT      C3     4 N7   C1   C4   H3
CONECT      C1     4 C3   N2   OXT  H1C
CONECT      N2     3 C1  H21N H22N
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 N7   C5  H61C H62C
CONECT      OXT    2 C1  HOXT
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H10    1 C10
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     HOXT    1 OXT
CONECT      H1C    1 C1
END   
HET    JKT             81
HETNAM     JKT tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)me
HETNAM   2 JKT thyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrro
HETNAM   3 JKT lidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
FORMUL      JKT    C28 H41 N7 O5

RESIDUE   JKZ     22
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   C20
CONECT      C7     3 C6   N8   C14
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O12
CONECT      C10    3 C5   C9   H10
CONECT      O12    1 C9
CONECT      C14    4 C7   C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C6   C17  H20 H20A
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    JKZ             22
HETNAM     JKZ 4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]
HETNAM   2 JKZ pyridin-2-one
FORMUL      JKZ    C9 H8 F3 N1 O1

RESIDUE   JLJ     41
CONECT      C11    3 N12  N16  N19
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  O17
CONECT      C14    3 C13  C15  H1
CONECT      C15    3 C14  N16  H2
CONECT      N16    2 C11  C15
CONECT      O17    2 C13  C18
CONECT      C18    4 O17  H3   H4   H5
CONECT      N19    3 C11  C23  H6
CONECT      C20    3 C21  C25  C28
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C21  C23  H7
CONECT      C23    3 N19  C22  C24
CONECT      C24    3 C23  C25  H8
CONECT      C25    3 C20  C24  H9
CONECT      O26    2 C21  C41
CONECT      N27    1 C28
CONECT      C28    2 C20  N27
CONECT      C41    4 O26  C42  H10  H11
CONECT      C42    3 C41  C43  H12
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  H13  H14  H15
CONECT      C45    4 C43  H16  H17  H18
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 N19
CONECT      H7     1 C22
CONECT      H8     1 C24
CONECT      H9     1 C25
CONECT      H10    1 C41
CONECT      H11    1 C41
CONECT      H12    1 C42
CONECT      H13    1 C44
CONECT      H14    1 C44
CONECT      H15    1 C44
CONECT      H16    1 C45
CONECT      H17    1 C45
CONECT      H18    1 C45
END   
HET    JLJ             41
HETNAM     JLJ 4-[(4-methoxypyrimidin-2-yl)amino]-2-[(3-methylbut-2-en
HETNAM   2 JLJ -1-yl)oxy]benzonitrile
FORMUL      JLJ    C17 H18 N4 O2

RESIDUE   JLN     38
CONECT      P      4 O3P  O1P  O5'  O2P
CONECT      O3P    1 P
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      O2P    2 P    H2P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   N5   C4
CONECT      N5     3 C5   C7   H5
CONECT      C7     3 N5   O7   H7
CONECT      O7     1 C7
CONECT      C6     3 O6B  C4   O6A
CONECT      O6B    2 C6   H6B
CONECT      C4     3 C5   C6   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O6A    1 C6
CONECT      O3'    2 C3'  H3O
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 C2
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H6B    1 O6B
CONECT      HA     1 O2'
xxCONECT      H2P    1 O2P
CONECT      H3O    1 O3'
END   
HET    JLN             38
HETNAM     JLN 5-(FORMYLAMINO)-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-
HETNAM   2 JLN 1H-IMIDAZOLE-4-CARBOXYLIC ACID
FORMUL      JLN    C10 H14 N3 O10 P1

RESIDUE   JLS    151
CONECT      CAA    3 CAB  OAA  N2
CONECT      CAB    4 CAA  CAC  H1   H2
CONECT      CAC    4 CAB  CAD  H3   H4
CONECT      CAD    4 CAC  CAE  H5   H6
CONECT      CAE    4 CAD  CAF  H7   H8
CONECT      CAF    4 CAE  CAG  H9   H10
CONECT      CAG    4 CAF  CAH  H11  H12
CONECT      CAH    4 CAG  CAI  H13  H14
CONECT      CAI    4 CAH  CAJ  H15  H16
CONECT      CAJ    4 CAI  CAK  H17  H18
CONECT      CAK    4 CAJ  CAL  H19  H20
CONECT      CAL    4 CAK  CAM  H21  H22
CONECT      CAM    4 CAL  CAN  H23  H24
CONECT      CAN    4 CAM  CAO  H25  H26
CONECT      CAO    3 CAN  CAP  H27
CONECT      CAP    3 CAO  CAQ  H28
CONECT      CAQ    4 CAP  CAR  H29  H30
CONECT      CAR    4 CAQ  CAS  H31  H32
CONECT      CAS    4 CAR  CAT  H33  H34
CONECT      CAT    4 CAS  CAU  H35  H36
CONECT      CAU    4 CAT  CAV  H37  H38
CONECT      CAV    4 CAU  CAW  H39  H40
CONECT      CAW    4 CAV  CAX  H41  H42
CONECT      CAX    4 CAW  H43  H44  H45
CONECT      OAA    1 CAA
CONECT      C1     4 O1A  C2   H46  H47
CONECT      C1A    4 O1A  C2A  O5A  H48
CONECT      O1A    2 C1   C1A
CONECT      C2     4 C1   N2   C3   H49
CONECT      C2A    4 C1A  O2A  C3A  H50
CONECT      N2     3 CAA  C2   H51
CONECT      O2A    2 C2A  H52
CONECT      C3     4 C2   O3   C4   H53
CONECT      C3A    4 C2A  O3A  C4A  H54
CONECT      O3     2 C3   H55
CONECT      O3A    2 C3A  H56
CONECT      C4     4 C3   O4   C5   H57
CONECT      C4A    4 C3A  O4A  C5M  H58
CONECT      O4     2 C4   H59
CONECT      O4A    2 C4A  H60
CONECT      C5     4 C4   C6   H61  H62
CONECT      C5M    4 C4A  C6A  O5A  H63
CONECT      O6A    2 C6A  H64
CONECT      C6     4 C5   C7   H65  H66
CONECT      C6A    4 C5M  O6A  H67  H68
CONECT      O5A    2 C1A  C5M
CONECT      C7     4 C6   C8   H69  H70
CONECT      C8     4 C7   C9   H71  H72
CONECT      C9     4 C8   C10  H73  H74
CONECT      C10    4 C9   C11  H75  H76
CONECT      C11    4 C10  C12  H77  H78
CONECT      C12    4 C11  C13  H79  H80
CONECT      C13    4 C12  C14  H81  H82
CONECT      C14    4 C13  C15  H83  H84
CONECT      C15    4 C14  C16  H85  H86
CONECT      C16    4 C15  C17  H87  H88
CONECT      C17    4 C16  C18  H89  H90
CONECT      C18    4 C17  H91  H92  H93
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAE
CONECT      H8     1 CAE
CONECT      H9     1 CAF
CONECT      H10    1 CAF
CONECT      H11    1 CAG
CONECT      H12    1 CAG
CONECT      H13    1 CAH
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAJ
CONECT      H19    1 CAK
CONECT      H20    1 CAK
CONECT      H21    1 CAL
CONECT      H22    1 CAL
CONECT      H23    1 CAM
CONECT      H24    1 CAM
CONECT      H25    1 CAN
CONECT      H26    1 CAN
CONECT      H27    1 CAO
CONECT      H28    1 CAP
CONECT      H29    1 CAQ
CONECT      H30    1 CAQ
CONECT      H31    1 CAR
CONECT      H32    1 CAR
CONECT      H33    1 CAS
CONECT      H34    1 CAS
CONECT      H35    1 CAT
CONECT      H36    1 CAT
CONECT      H37    1 CAU
CONECT      H38    1 CAU
CONECT      H39    1 CAV
CONECT      H40    1 CAV
CONECT      H41    1 CAW
CONECT      H42    1 CAW
CONECT      H43    1 CAX
CONECT      H44    1 CAX
CONECT      H45    1 CAX
CONECT      H46    1 C1
CONECT      H47    1 C1
CONECT      H48    1 C1A
CONECT      H49    1 C2
CONECT      H50    1 C2A
CONECT      H51    1 N2
CONECT      H52    1 O2A
CONECT      H53    1 C3
CONECT      H54    1 C3A
CONECT      H55    1 O3
CONECT      H56    1 O3A
CONECT      H57    1 C4
CONECT      H58    1 C4A
CONECT      H59    1 O4
CONECT      H60    1 O4A
CONECT      H61    1 C5
CONECT      H62    1 C5
CONECT      H63    1 C5M
CONECT      H64    1 O6A
CONECT      H65    1 C6
CONECT      H66    1 C6
CONECT      H67    1 C6A
CONECT      H68    1 C6A
CONECT      H69    1 C7
CONECT      H70    1 C7
CONECT      H71    1 C8
CONECT      H72    1 C8
CONECT      H73    1 C9
CONECT      H74    1 C9
CONECT      H75    1 C10
CONECT      H76    1 C10
CONECT      H77    1 C11
CONECT      H78    1 C11
CONECT      H79    1 C12
CONECT      H80    1 C12
CONECT      H81    1 C13
CONECT      H82    1 C13
CONECT      H83    1 C14
CONECT      H84    1 C14
CONECT      H85    1 C15
CONECT      H86    1 C15
CONECT      H87    1 C16
CONECT      H88    1 C16
CONECT      H89    1 C17
CONECT      H90    1 C17
CONECT      H91    1 C18
CONECT      H92    1 C18
CONECT      H93    1 C18
END   
HET    JLS            151
HETSYN     JLS PBS-44
HETNAM     JLS (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4
HETNAM   2 JLS -dihydroxyoctadecan-2-yl]tetracos-15-enamide
FORMUL      JLS    C48 H93 N1 O9

RESIDUE   JLZ     20
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C9
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C9   C11
CONECT      C9     3 C2   C8   H9
CONECT      C11    3 C8   N12  N14
CONECT      N12    2 C11 HN12
CONECT      N14    3 C11 HN14 HN1A
CONECT      C17    4 C3   H17 H17A H17B
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    JLZ             20
HETNAM     JLZ 3-fluoro-4-methylbenzenecarboximidamide
FORMUL      JLZ    C8 H9 F1 N2

RESIDUE   JM1     43
CONECT      F29    1 C20
CONECT      C20    3 F29  C21  C19
CONECT      C21    3 C20  C29  H21
CONECT      C29    3 C21  C4   C12
CONECT      C4     3 C29  C8   C3
CONECT      C8     3 C4   O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   O6   C3
CONECT      O6     1 C5
CONECT      C19    3 C20  N18  H19
CONECT      N18    3 C19 RU12  C12
CONECT      C11    2RU12  O10
CONECT      O10    1 C11
CONECT      C17    4RU12  C16  C13  H17
CONECT      C16    4RU12  C17  C15  H16
CONECT      C15    4RU12  C16  C14  H15
CONECT      C14    4RU12  C15  C13  H14
CONECT      C13    4RU12  C17  C14  H13
CONECT      N22    3RU12  C31  C23
CONECT      C31    3 N22  C12  C30
CONECT      C12    3 C29  N18  C31
CONECT      C30    3 C31  C3   C24
CONECT      C3     3 C4   C5   C30
CONECT      C24    3 C30  C23  C25
CONECT      C23    3 N22  C24  C28
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      H21    1 C21
CONECT      HN7    1 N7
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
END   
HET    JM1             43
HETNAM     JM1 FLOURINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COM
HETNAM   2 JM1 PLEX
FORMUL      JM1    C23 H12 F1 N3 O3 Ru1 1+

RESIDUE   JM2     31
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H4   H4A  H4B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   H16
CONECT      NE     3 C1   CD   H17
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NH     2 C1   HNH
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNH    1 NH
CONECT     HOA2    1 OA2
CONECT      H16    1 CD
CONECT      H17    1 NE
END   
HET    JM2             31
HETNAM     JM2 N~5~-[2-(methylsulfanyl)ethanimidoyl]-L-ornithine
FORMUL      JM2    C8 H17 N3 O2 S1

RESIDUE   JM4     40
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   S4   H3   H3A
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   C7   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 C1   CD   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NH     2 C1   HNH
CONECT      OA1    2 C   HOA1
CONECT      OA2    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNH    1 NH
CONECT     HOA1    1 OA1
END   
HET    JM4             40
HETNAM     JM4 N~5~-{3-[(1-methylethyl)sulfanyl]propanimidoyl}-L-ornit
HETNAM   2 JM4 hine
FORMUL      JM4    C11 H23 N3 O2 S1

RESIDUE   JM5     37
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   H20
CONECT      NE     3 C1   CD   H21
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NH     2 C1   HNH
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNH    1 NH
CONECT     HOA2    1 OA2
CONECT      H20    1 CD
CONECT      H21    1 NE
END   
HET    JM5             37
HETNAM     JM5 N~5~-[2-(propylsulfanyl)ethanimidoyl]-L-ornithine
FORMUL      JM5    C10 H21 N3 O2 S1

RESIDUE   JM6     37
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   S5   H4   H4A
CONECT      S5     2 C4   C6
CONECT      C6     4 S5   H6   H6A  H6B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 C1   CD   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OA1    2 C   HOA1
CONECT      OA2    1 C
CONECT      NH1    2 C1  HNH1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOA1    1 OA1
CONECT     HNH1    1 NH1
END   
HET    JM6             37
HETNAM     JM6 N~5~-[4-(methylsulfanyl)butanimidoyl]-L-ornithine
FORMUL      JM6    C10 H21 N3 O2 S1

RESIDUE   JM7     34
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH
CONECT      C2     4 C1   S3   H2   H2A
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 C1   CD   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NH     2 C1   HNH
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNH    1 NH
CONECT     HOA2    1 OA2
END   
HET    JM7             34
HETNAM     JM7 N~5~-[2-(ethylsulfanyl)ethanimidoyl]-L-ornithine
FORMUL      JM7    C9 H19 N3 O2 S1

RESIDUE   JM8     37
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   NE   NH
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   S4   H3   H3A
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   H20
CONECT      NE     3 C1   CD   H21
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NH     2 C1   HNH
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNH    1 NH
CONECT     HOA2    1 OA2
CONECT      H20    1 CD
CONECT      H21    1 NE
END   
HET    JM8             37
HETNAM     JM8 N~5~-[(3-(ethylsulfanyl)propanimidoyl]-L-ornithine
FORMUL      JM8    C10 H21 N3 O2 S1

RESIDUE   JMP     39
CONECT      N      3 C8   C9   HN
CONECT      C1     3 C2   O3   O4
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      O3     2 C1   HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 C1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O1   C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O2   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      HN     1 N
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    JMP             39
HETSYN     JMP N-(3-Isopropoxy-phenyl)-phthalamicacid
HETNAM     JMP 2-{[3-(1-methylethoxy)phenyl]carbamoyl}benzoic acid
FORMUL      JMP    C17 H17 N1 O4

RESIDUE   JMQ     36
CONECT      C1     4 C9   N4'  H1   H1A
CONECT      C2     3 N1   N3   H2
CONECT      C8     3 C9   N7   H8
CONECT      C9     3 C1   C8   C4
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C2   C6   H11
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   N3   C5
CONECT      C5     3 C6   C4   N7
CONECT      N7     3 C8   C5   HN7
CONECT      N4'    3 C1   C1'  C4'
CONECT      C1'    4 N4'  C2'  H1' H1'A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 N4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H11    1 N1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    JMQ             36
HETNAM     JMQ 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidi
HETNAM   2 JMQ n-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
FORMUL      JMQ    C12 H16 N4 O4

RESIDUE   JMS     30
CONECT      OXT    2 C7   H1
CONECT      C7     3 OXT  OH   C1
CONECT      OH     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C1   C3   N
CONECT      N      3 C2   C1B  H6
CONECT      C1B    3 N    C2B  C6B
CONECT      C2B    3 C1B  CL1  C3B
CONECT      CL1    1 C2B
CONECT      C3B    3 C2B  C7B  C4B
CONECT      C7B    4 C3B  H7   H8   H9
CONECT      C4B    3 C3B  C5B  H10
CONECT      C5B    3 C4B  C6B  H11
CONECT      C6B    3 C1B  C5B  CL2
CONECT      CL2    1 C6B
CONECT      H1     1 OXT
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 N
CONECT      H7     1 C7B
CONECT      H8     1 C7B
CONECT      H9     1 C7B
CONECT      H10    1 C4B
CONECT      H11    1 C5B
END   
HET    JMS             30
HETSYN     JMS meclofenamic acid
HETNAM     JMS 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid
FORMUL      JMS    C14 H11 Cl2 N1 O2

RESIDUE   JMZ     27
CONECT      C4     3 C3   N15  H4
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C8   C1
CONECT      C7     3 C10  C2   C9
CONECT      C8     3 C6   C3   N16
CONECT      C10    3 C7   N12  N17
CONECT      N12    3 C10 HN12 HN1A
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C7   C1   H2
CONECT      C3     3 C4   C8   H3
CONECT      C9     3 C5   C7   N14
CONECT      C11    3 N13  N15  N16
CONECT      N13    3 C11 HN13 HN1B
CONECT      N14    3 C9   N17 HN14
CONECT      N15    2 C4   C11
CONECT      N16    2 C8   C11
CONECT      N17    2 C10  N14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN13    1 N13
CONECT     HN1B    1 N13
CONECT     HN14    1 N14
END   
HET    JMZ             27
HETNAM     JMZ 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine
FORMUL      JMZ    C11 H10 N6

RESIDUE   JN3     68
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  O26
CONECT      O26    2 C24 HO26
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO26    1 O26
END   
HET    JN3             68
HETSYN     JN3 (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLA
HETSYN   2 JN3 N-24-OIC ACID
HETNAM     JN3 CHENODEOXYCHOLIC ACID
FORMUL      JN3    C24 H40 O4

RESIDUE   JN4     50
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     3 C3   C5   S12
CONECT      C5     3 C4   C6   C14
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C7     3 N2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      S12    2 C4   C13
CONECT      C13    3 S12  C14  N20
CONECT      C14    3 C5   C13  C15
CONECT      C15    3 C14  O16  O19
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      O19    1 C15
CONECT      N20    3 C13  C21 HN20
CONECT      C21    3 N20  C22  O29
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  C28  H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C24  C27  H28
CONECT      O29    1 C21
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    JN4             50
HETNAM     JN4 ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,
HETNAM   2 JN4 5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
FORMUL      JN4    C21 H21 N3 O4 S1

RESIDUE   JN5     43
CONECT      C1W    3 C1X  C1V  H1W
CONECT      C1X    3 C1W  C1Y  H1X
CONECT      C1Y    3 C1X  N1Z  H1Y
CONECT      N1Z    2 C1Y  C2A
CONECT      C2A    3 N1Z  C1V  H2A
CONECT      C1V    3 C1W  C2A  C1U
CONECT      C1U    4 C1V  C1T  H1U H1UA
CONECT      C1T    4 C1U  N1S  H1T H1TA
CONECT      N1S    3 C1T  C2  HN1S
CONECT      C2     3 N1S  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 N3   C5   C1J
CONECT      C1J    4 C4   C1K  C1I  H1J
CONECT      C1K    2 C1J  N1L
CONECT      N1L    1 C1K
CONECT      C1I    3 C1J  N1G  S1H
CONECT      N1G    2 C1I  C1E
CONECT      C1E    3 N1G  C1C  C1F
CONECT      C1C    3 C1E  C1A  H1C
CONECT      C1A    3 C1C  C1B  H1A
CONECT      C1B    3 C1A  C1D  H1B
CONECT      C1D    3 C1B  C1F  H1D
CONECT      C1F    3 C1E  C1D  S1H
CONECT      S1H    2 C1I  C1F
CONECT      H1W    1 C1W
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
CONECT      H2A    1 C2A
CONECT      H1U    1 C1U
CONECT     H1UA    1 C1U
CONECT      H1T    1 C1T
CONECT     H1TA    1 C1T
CONECT     HN1S    1 N1S
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H1J    1 C1J
CONECT      H1C    1 C1C
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1D    1 C1D
END   
HET    JN5             43
HETNAM     JN5 (2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amin
HETNAM   2 JN5 o]pyrimidin-4-yl}ethanenitrile
FORMUL      JN5    C20 H16 N6 S1

RESIDUE   JN7     55
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C10
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     3 C4   C6   S7
CONECT      C6     3 C1   C5   C9
CONECT      S7     2 C5   C8
CONECT      C8     3 S7   C9   N16
CONECT      C9     3 C6   C8   C15
CONECT      C10    3 N3   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  C13
CONECT      C13    3 O12  C14  H13
CONECT      C14    3 C13  H14 H14A
CONECT      C15    3 C9   O25  O26
CONECT      N16    3 C8   C17 HN16
CONECT      C17    3 N16  C18  O24
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  S20  C23
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      O24    1 C17
CONECT      O25    2 C15  C27
CONECT      O26    1 C15
CONECT      C27    4 O25  C28  C31  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C27  C30  H31 H31A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    JN7             55
HETNAM     JN7 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-
HETNAM   2 JN7 4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
FORMUL      JN7    C22 H24 N2 O5 S2

RESIDUE   JN8     58
CONECT      C1     3 C2   C5   C9
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   S4   N10
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C6
CONECT      C6     4 C5   N7   H6   H6A
CONECT      N7     3 C6   C8   C24
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C1   C8   H9   H9A
CONECT      N10    3 C3   C11 HN10
CONECT      C11    3 N10  C12  O18
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C14  S17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  S17  H16
CONECT      S17    2 C13  C16
CONECT      O18    1 C11
CONECT      C19    3 C2   O20  O31
CONECT      O20    2 C19  C27
CONECT      C24    3 N7   N28  O29
CONECT      C27    4 O20  C28  C31  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      N28    3 C24  C33 HN28
CONECT      C29    4 C28  C30  H29 H29A
CONECT      O29    1 C24
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C27  C30  H31 H31A
CONECT      O31    1 C19
CONECT      C32    4 C33  H32 H32A H32B
CONECT      C33    4 N28  C32  H33 H33A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
END   
HET    JN8             58
HETNAM     JN8 cyclopentyl 6-(ethylcarbamoyl)-2-[(thiophen-2-ylacetyl)
HETNAM   2 JN8 amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbox
HETNAM   3 JN8 ylate
FORMUL      JN8    C22 H27 N3 O4 S2

RESIDUE   JNF     44
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C18
CONECT      C03    3 N02  N04  N17
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C15
CONECT      C06    3 C05  N07  C14
CONECT      N07    3 C06  C08  C12
CONECT      C08    3 N07  C09  N13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N07  C11  H12
CONECT      N13    2 C08  C14
CONECT      C14    3 C06  N13  H14
CONECT      C15    3 C05  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C03  C16
CONECT      C18    4 N02  C19  C23  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    JNF             44
HETNAM     JNF N-cyclohexyl-4-imidazo[1,2-a]pyridin-3-yl-N-methylpyrim
HETNAM   2 JNF idin-2-amine
FORMUL      JNF    C18 H21 N5

RESIDUE   JNH     49
CONECT      N1     3 C1   C4   C5
CONECT      C1     4 N1   C2   C20  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      C5     3 N1   C6   O1
CONECT      C6     4 C5   N2   C7   H6
CONECT      O1     1 C5
CONECT      N2     3 C6  HN21 HN22
CONECT      C7     4 C6   C11  H71  H72
CONECT      C8     3 C9   C13  C17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C7   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C1   N3  H201 H202
CONECT      N3     3 C20 HN31 HN32
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    JNH             49
HETNAM     JNH 1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2
HETNAM   2 JNH -(S)-CARBONITRILE
FORMUL      JNH    C20 H25 N3 O1

RESIDUE   JNJ     61
CONECT      C1     3 C2   C20  N1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      N6     3 C20 HN61 HN62
CONECT      C7     3 C2   N2   C6
CONECT      C8     3 C9   C13  N3
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  F2
CONECT      C11    3 C10  C12  C5
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 N3   N4   C17
CONECT      C15    3 C16  N4   H15
CONECT      C16    3 C15  N3   H16
CONECT      C19    4 N5  H191 H192 H193
CONECT      C20    3 C1   N6   O1
CONECT      C21    3 C22  C27  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C21  N7   N8
CONECT      N1     2 C1   N2
CONECT      N2     3 C7   N1   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C11  C4   C6
CONECT      C6     3 C7   C5   F1
CONECT      F1     1 C6
CONECT      F2     1 C10
CONECT      N3     3 C8   C14  C16
CONECT      N4     2 C14  C15
CONECT      C17    4 C14  N5  H171 H172
CONECT      N5     3 C19  C17  C18
CONECT      C18    4 N5  H181 H182 H183
CONECT      O1     1 C20
CONECT      C23    3 C22  C24  N2
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  O2
CONECT      O2     2 C26  N7
CONECT      N7     2 C27  O2
CONECT      N8     3 C27 HN81 HN82
CONECT      H3     1 C3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H4     1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H25    1 C25
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    JNJ             61
HETSYN     JNJ 1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminom
HETSYN   2 JNJ ethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazol
HETSYN   3 JNJ e-3-carboxylic Acid Amide
HETNAM     JNJ 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylami
HETNAM   2 JNJ no)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1
HETNAM   3 JNJ H-indazole-3-carboxamide
FORMUL      JNJ    C27 H22 F2 N8 O2

RESIDUE   JNK     56
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C10  H6
CONECT      C7     3 C3   N11  N12
CONECT      C8     3 C4   N12  H8
CONECT      C9     3 C5   N13  N14
CONECT      C10    3 C6   N14  H10
CONECT      N11    3 C7   C15  H11
CONECT      N12    2 C7   C8
CONECT      N13    3 C9   C16  H13
CONECT      N14    2 C9   C10
CONECT      C15    3 N11  C17  C18
CONECT      C16    3 N13  C19  O20
CONECT      C17    3 C15  C21  H17
CONECT      C18    3 C15  C22  H18
CONECT      C19    4 C16  C23  C24  H19
CONECT      O20    1 C16
CONECT      C21    3 C17  C25  H21
CONECT      C22    3 C18  C25  H22
CONECT      C23    4 C19  C26 H231 H232
CONECT      C24    4 C19  C27 H241 H242
CONECT      C25    3 C21  C22  F31
CONECT      C26    4 C23  C28 H261 H262
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    4 C26  C27  O29  H28
CONECT      O29    2 C28  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      F31    1 C25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    JNK             56
HETSYN     JNK 4-METHOXY-CYCLOHEXANECARBOXYLIC ACID [2'-(4-FLUORO-PHEN
HETSYN   2 JNK YLAMINO)-[4,4'] BIPYRIDINYL-2-YL]-AMIDE
HETNAM     JNK N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-ME
HETNAM   2 JNK THOXYCYCLOHEXANECARBOXAMIDE
FORMUL      JNK    C24 H25 F1 N4 O2

RESIDUE   JNO     50
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03 HN02
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  N06  H05 H05A
CONECT      N06    3 C05  C07  C11
CONECT      C07    4 N06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  N12  H09
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 N06  C10  H11 H11A
CONECT      N12    3 C09  C13 HN12
CONECT      C13    3 N12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C13  C17
CONECT      C19    3 C15  N20  C27
CONECT      N20    3 C19  C21  C25
CONECT      C21    3 N20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N20  C24  N26
CONECT      N26    2 C25  C27
CONECT      C27    3 C19  N26  H27
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN02    1 N02
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
END   
HET    JNO             50
HETNAM     JNO 2-{4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino
HETNAM   2 JNO ]piperidin-1-yl}-N-methylacetamide
FORMUL      JNO    C19 H23 N7 O1

RESIDUE   JNZ     17
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C6   H7
CONECT      C9     3 C8   C10  H9
CONECT      C6     3 C7   C5   H6
CONECT      C10    3 C9   C5   C2
CONECT      C5     3 C6   C10  N4
CONECT      C2     3 C10  N3   N1
CONECT      N3     2 C2   N4
CONECT      N4     3 C5   N3   HN4
CONECT      N1     3 C2   HN1 HN1A
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    JNZ             17
HETNAM     JNZ 1H-indazol-3-amine
FORMUL      JNZ    C7 H7 N3

RESIDUE   JOS    127
CONECT      C9     4 C10  C8   O3   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O2   H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C1     3 C2   O2   O1
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   O6   H3
CONECT      C17    3 C18  O6   O7
CONECT      C18    4 C17 H181 H182 H183
CONECT      C4     4 C3   C5   O5   H4
CONECT      C19    4 O5  H191 H192 H193
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C5   C20  C7   H6
CONECT      C20    4 C6   C21 H201 H202
CONECT      C21    3 C20  O4   H21
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C9   C7   C22  H8
CONECT      C22    4 C8  H221 H222 H223
CONECT      O3     2 C9   HO3
CONECT      O2     2 C15  C1
CONECT      O1     1 C1
CONECT      O6     2 C3   C17
CONECT      O7     1 C17
CONECT      O5     2 C4   C19
CONECT      O4     1 C21
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  N3A  H3A
CONECT      C4A    4 C3A  C5A  O1B  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O1B    2 C4A  C1B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      C1C    3 O4B  C2C  O1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  C5C  H3C
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      C5C    4 C3C H5C1 H5C2 H5C3
CONECT      O1C    1 C1C
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H4     1 C4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HO3    1 O3
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO2A    1 O2A
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT      H3C    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H5C3    1 C5C
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
END   
HET    JOS            127
HETSYN     JOS JOSAMYCIN
HETNAM     JOS (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,
HETNAM   2 JOS 10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,1
HETNAM   3 JOS 6-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-D
HETNAM   4 JOS IEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRA
HETNAM   5 JOS HYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYD
HETNAM   6 JOS RO-2H-PYRAN-3-YL 3-METHYLBUTANOATE
FORMUL      JOS    C42 H69 N1 O15

RESIDUE   JOZ     20
CONECT      C4     3 C8   C2   H4
CONECT      C5     4 C6   C7   H5   H5A
CONECT      C6     4 C5   N10  H6   H6A
CONECT      C7     3 C5   C8   C3
CONECT      C8     3 C4   C7   C9
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C4   C1   H2
CONECT      C3     3 C7   C1   H3
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C6   C9  HN10
CONECT      O11    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN10    1 N10
END   
HET    JOZ             20
HETNAM     JOZ 3,4-dihydroisoquinolin-1(2H)-one
FORMUL      JOZ    C9 H9 N1 O1

RESIDUE   JP1     41
CONECT      C2     3 C3   O9   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL27
CONECT      C10    3 C11  C15  O9
CONECT      C11    3 C10  C12 CL16
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C10  C14  H15
CONECT      C19    3 O20  N21  N17
CONECT      C23    4 O24  C22 H231 H232
CONECT      C25    4 C26  O24 H251 H252
CONECT      C26    4 C25  N21 H261 H262
CONECT      O20    1 C19
CONECT      N21    3 C19  C26  C22
CONECT      O24    2 C23  C25
CONECT      C22    4 C23  N21 H221 H222
CONECT      N17    3 C19  C13  H17
CONECT      C13    3 C12  N17  C14
CONECT     CL16    1 C11
CONECT      C14    3 C15  C13  H14
CONECT      O9     2 C2   C10
CONECT      C1     3 C2   O7   C6
CONECT      O7     2 C1   HO7
CONECT      C6     3 C5   C1   H6
CONECT     CL27    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H17    1 N17
CONECT      H14    1 C14
CONECT      HO7    1 O7
CONECT      H6     1 C6
END   
HET    JP1             41
HETNAM     JP1 N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOL
HETNAM   2 JP1 INE-4-CARBOXAMIDE
FORMUL      JP1    C17 H16 Cl2 N2 O4

RESIDUE   JP2     20
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      O2     2 C7   HO2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   HN3
CONECT      O3     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H6
CONECT      C7     3 O2   O3   C5
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    JP2             20
HETNAM     JP2 2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
FORMUL      JP2    C7 H5 N5 O3

RESIDUE   JP3     31
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     3 C1   C2   HN2
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   N5
CONECT      N3     2 C1   C4
CONECT      O3     2 C9   C12
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H6
CONECT      N6     3 C7   C8   HN6
CONECT      C7     3 O2   C5   N6
CONECT      C8     4 N6   C9   H8   H8A
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O3   C11  H12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    JP3             31
HETNAM     JP3 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine
HETNAM   2 JP3 -7-carboxamide
FORMUL      JP3    C12 H10 N6 O3

RESIDUE   JPA     37
CONECT     CLL2    1 C4
CONECT      C4     3CLL2  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   O1
CONECT      C2     3 C3   C1  CLL1
CONECT     CLL1    1 C2
CONECT      O1     2 C1   C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   HO2
CONECT      C7     3 C8   C12  H7
CONECT      C12    3 C7   C11  C17
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      C17    3 C12  C18  C22
CONECT      C18    3 C17  C23  C19
CONECT      C23    4 C18 H231 H232 H233
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    JPA             37
HETNAM     JPA 4-(2,4-DICHLOROPHENOXY)-2'-METHYLBIPHENYL-3-OL
FORMUL      JPA    C19 H14 Cl2 O2

RESIDUE   JPC     45
CONECT      N1     3 C2   C5   C15
CONECT      C2     4 N1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     3 N1   O6   C7
CONECT      O6     1 C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11 CL13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11 CL14
CONECT     CL13    1 C10
CONECT     CL14    1 C12
CONECT      C15    3 N1   C16  C19
CONECT      C16    3 C15  S17  C20
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  C23
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C16  O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      C23    3 C18  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H21    1 O21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    JPC             45
HETNAM     JPC 3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYLTHIOP
HETNAM   2 JPC HENE-2-CARBOXYLIC ACID
FORMUL      JPC    C21 H17 Cl2 N1 O3 S1

RESIDUE   JPJ     40
CONECT     CL20    1 C15
CONECT      C15    3CL20  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16 CL21  C22
CONECT     CL21    1 C17
CONECT      C22    3 C17  C19  H22
CONECT      C19    3 C22  C14  H19
CONECT      C14    3 C15  C19  O13
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C2   O22  C6
CONECT      O22    2 C1  HO22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C18  H71  H72
CONECT      C18    4 C7   C28 H181 H182
CONECT      C28    3 C18  C27  C23
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C28  C24  H23
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     HO22    1 O22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    JPJ             40
HETNAM     JPJ 2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
FORMUL      JPJ    C20 H16 Cl2 O2

RESIDUE   JPL     39
CONECT      C2     3 C3   O2   C1
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 C8   C12  CL1
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL5
CONECT      C12    3 C7   C11  H12
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C18    4 C6   C13  H18 H18A
CONECT      C19    3 C13  C14  H19
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C18  C1
CONECT      C13    3 C18  C19  C17
CONECT      C14    4 C15  C19  H14 H14A
CONECT      C17    3 C16  C13  H17
CONECT      O1     2 C3   C8
CONECT      CL1    1 C7
CONECT      CL5    1 C11
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
END   
HET    JPL             39
HETNAM     JPL 5-(cyclohexa-1,5-dien-1-ylmethyl)-2-(2,4-dichlorophenox
HETNAM   2 JPL y)phenol
FORMUL      JPL    C19 H16 Cl2 O2

RESIDUE   JPM     37
CONECT      C2     3 C3   O2   C1
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 C8   C12  CL1
CONECT      C8     3 C7   C9   O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL5
CONECT      C12    3 C7   C11  H12
CONECT      C15    3 C16  C14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C18    4 C6   C13  H18 H18A
CONECT      C19    3 C13  C14  H19
CONECT      O2     2 C2   HO2
CONECT      O1     2 C3   C8
CONECT      CL1    1 C7
CONECT      CL5    1 C11
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C18  C1
CONECT      C13    3 C18  C19  C17
CONECT      C17    3 C16  C13  H17
CONECT      C14    3 C15  C19  H14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT      H14    1 C14
END   
HET    JPM             37
HETNAM     JPM 5-benzyl-2-(2,4-dichlorophenoxy)phenol
FORMUL      JPM    C19 H14 Cl2 O2

RESIDUE   JPN     43
CONECT     CL24    1 C18
CONECT      C18    3CL24  C19  C17
CONECT      C19    3 C18  C20  H19
CONECT      C17    3 C18  C22  O16
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21 CL25
CONECT     CL25    1 C20
CONECT      O16    2 C17  C13
CONECT      C13    3 O16  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C10  H15
CONECT      C10    3 C15  C11  C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  O23
CONECT      O23    2 C12 HO23
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT     HO23    1 O23
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    JPN             43
HETNAM     JPN 2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
FORMUL      JPN    C21 H18 Cl2 O2

RESIDUE   JPP     65
CONECT      S      2 C17  C19
CONECT      O01    1 C01
CONECT      O02    2 C04  H1
CONECT      O03    1 C04
CONECT      O06    1 C21
CONECT      O04    1 C06
CONECT      O05    1 C11
CONECT      O      1 C14
CONECT      N02    3 C17  C18  H2
CONECT      N03    3 C20  C21  H4
CONECT      N04    3 CA   C06  H5
CONECT      N01    3 C06  C09  C11
CONECT      N      3 C10  C14  C15
CONECT      C17    4 S    N02  C20  H6
CONECT      C19    4 S    C18  C02  C03
CONECT      C18    4 N02  C19  C04  H7
CONECT      C20    4 N03  C17  C01  H8
CONECT      C01    3 O01  C20  H9
CONECT      C02    4 C19  H10  H11  H12
CONECT      C03    4 C19  H13  H14  H15
CONECT      C04    3 O02  O03  C18
CONECT      C21    3 O06  N03  CA
CONECT      CA     4 N04  C21  C05  H16
CONECT      C05    3 CA   C07  C08
CONECT      C06    3 O04  N04  N01
CONECT      C07    3 C05  C12  H17
CONECT      C08    3 C05  C13  H18
CONECT      C09    4 N01  C10  H19  H20
CONECT      C10    4 N    C09  H21  H22
CONECT      C11    3 O05  N01  C14
CONECT      C12    3 C07  C16  H23
CONECT      C13    3 C08  C16  H24
CONECT      C14    3 O    N    C11
CONECT      C15    4 N    C    H25  H26
CONECT      C16    3 C12  C13  H27
CONECT      C      4 C15  H28  H29  H30
CONECT      H1     1 O02
CONECT      H2     1 N02
CONECT      H4     1 N03
CONECT      H5     1 N04
CONECT      H6     1 C17
CONECT      H7     1 C18
CONECT      H8     1 C20
CONECT      H9     1 C01
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 CA
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    JPP             65
HETNAM     JPP Piperacillin (Open Form)
FORMUL      JPP    C23 H29 N5 O7 S1

RESIDUE   JPR     49
CONECT      CL1    1 C4
CONECT      C1     4 C2   H11  H12 H13A
CONECT      N1     3 C7   C8   HN1
CONECT      O1     1 C8
CONECT      S1     2 C10  C11
CONECT      C2     3 C1   C3   C4
CONECT      N2     3 C8   C9   HN2
CONECT      O2     2 C12  C15
CONECT      C3     3 C2   C5   H3
CONECT      N3     3 C16  C17  C18
CONECT      C4     3 CL1  C2   C6
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 N1   C5   C6
CONECT      C8     3 N1   O1   N2
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 S1   C9  H101 H102
CONECT      C11    4 S1   C12 H111 H112
CONECT      C12    3 O2   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O2   C14  C16
CONECT      C16    4 N3   C15 H161 H162
CONECT      C17    4 N3  H171 H172 H173
CONECT      C18    4 N3  H181 H182 H183
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    JPR             49
HETNAM     JPR 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)m
HETNAM   2 JPR ethyl]-2-furyl}methyl)thio]ethyl}urea
FORMUL      JPR    C18 H24 Cl1 N3 O2 S1

RESIDUE   JPS     38
CONECT      CAA    4 CAG  CA0  CA1  HAA
CONECT      CAG    4 CAA  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAM HAH1 HAH2
CONECT      CAM    3 CAH  CAI  SAK
CONECT      CAI    3 CAM  CAN  HAI
CONECT      SAK    2 CAM  CAO
CONECT      CAO    3 SAK  CAN  CAQ
CONECT      CAN    3 CAI  CAO  CAR
CONECT      CAR    4 CAN  CAL  OAF  CAJ
CONECT      CAL    3 CAR  OAC  OAB
CONECT      OAC    1 CAL
CONECT      OAB    2 CAL  HAB
CONECT      OAF    2 CAR  HAF
CONECT      CAJ    4 CAR  CAP HAJ1 HAJ2
CONECT      CAP    4 CAJ  OAD  CAQ  HAP
CONECT      OAD    2 CAP  HAD
CONECT      CAQ    4 CAO  CAP  OAE  HAQ
CONECT      OAE    2 CAQ  HAE
CONECT      CA0    4 CAA  CA1 HA01 HA02
CONECT      CA1    4 CAA  CA0 HA11 HA12
CONECT      HAA    1 CAA
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HA01    1 CA0
CONECT     HA02    1 CA0
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAI    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAF    1 OAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAB    1 OAB
CONECT      HAP    1 CAP
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    JPS             38
HETNAM     JPS (4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,
HETNAM   2 JPS 6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
FORMUL      JPS    C14 H18 O5 S1

RESIDUE   JPZ     17
CONECT      C9     3 C8   C10  H9
CONECT      C8     3 C9   C7   H8
CONECT      C10    3 C9   C11  H10
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 N5   N3   H4
CONECT      C11    3 C10  C6   C2
CONECT      C6     3 C7   C11  N5
CONECT      C2     3 C11  N3   O1
CONECT      N5     3 C4   C6   H6
CONECT      N3     2 C4   C2
CONECT      O1     1 C2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 N5
END   
HET    JPZ             17
HETNAM     JPZ quinazolin-4(1H)-one
FORMUL      JPZ    C8 H6 N2 O1

RESIDUE   JQ1     57
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAD    4 CBE  HAD HADA HADB
CONECT      CAE    4 CBE  HAE HAEA HAEB
CONECT      CAF    4 CBE  HAF HAFA HAFB
CONECT      OAG    1 CAS
CONECT     CLAH    1 CAU
CONECT      CAI    3 CAK  CAU  HAI
CONECT      CAJ    3 CAL  CAU  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    4 CAS  CBC  HAM HAMA
CONECT      NAN    2 CAT  CBC
CONECT      NAO    2 NAP  CAV
CONECT      NAP    3 NAO  CAZ HNAP
CONECT      OAQ    2 CAS  CBE
CONECT      SAR    2 CAX  CBB
CONECT      CAS    3 OAG  CAM  OAQ
CONECT      CAT    3 NAN  CAW  CBA
CONECT      CAU    3CLAH  CAI  CAJ
CONECT      CAV    3 CAA  NAO  NBD
CONECT      CAW    3 CAK  CAL  CAT
CONECT      CAX    3 CAB  SAR  CAY
CONECT      CAY    3 CAC  CAX  CBA
CONECT      CAZ    3 NAP  CBC  NBD
CONECT      CBA    3 CAT  CAY  CBB
CONECT      CBB    3 SAR  CBA  NBD
CONECT      CBC    4 CAM  NAN  CAZ  HBC
CONECT      NBD    3 CAV  CAZ  CBB
CONECT      CBE    4 CAD  CAE  CAF  OAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAP    1 NAP
CONECT      HBC    1 CBC
END   
HET    JQ1             57
HETNAM     JQ1 (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,
HETNAM   2 JQ1 3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4
HETNAM   3 JQ1 ,3-a][1,4]diazepin-10-ium
FORMUL      JQ1    C23 H26 Cl1 N4 O2 S1 1+

RESIDUE   JQF     43
CONECT      O      1 C4
CONECT      C4     3 O    C3   N
CONECT      C3     4 C4   C1  H31C H32C
CONECT      C1     4 C3   C    C2   H1
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C2     4 C1  H21C H22C H23C
CONECT      N      3 C4   C5   H
CONECT      C5     3 N    C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C11
CONECT      C11    3 C8   N2   N1
CONECT      N2     3 C11  C18  H2
CONECT      C18    3 N2   O1   C17
CONECT      O1     1 C18
CONECT      N1     2 C11  C12
CONECT      C12    3 N1   C17  C13
CONECT      C17    3 C18  C12  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    JQF             43
HETNAM     JQF 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)
HETNAM   2 JQF BUTANAMIDE
FORMUL      JQF    C19 H19 N3 O2

RESIDUE   JRG     56
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAY  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAN  HB   HBA
CONECT      CAA    4 SAV  HAA HAAA HAAB
CONECT      OAC    2 CAX HOAC
CONECT      OAD    1 CAY
CONECT      OAE    1 CAZ
CONECT      OAG    1 CAX
CONECT      IAH    1 CBA
CONECT      CAI    3 CAK  CBA  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAI  CBB  HAK
CONECT      CAL    3 CAJ  CBB  HAL
CONECT      CAM    4 CAN  CAO  HAM HAMA
CONECT      CAN    4 CB   CAM  HAN HANA
CONECT      CAO    4 CAM  NAS  HAO HAOA
CONECT      CAP    4 CAR  SAV  HAP HAPA
CONECT      CAR    4 CAP  CBD  HAR HARA
CONECT      NAS    3 CAO  CAZ HNAS
CONECT      NAU    3 CAY  CBD HNAU
CONECT      SAV    2 CAA  CAP
CONECT      CAX    3 OAC  OAG  CBD
CONECT      CAY    3 N    OAD  NAU
CONECT      CAZ    3 OAE  NAS  CBB
CONECT      CBA    3 IAH  CAI  CAJ
CONECT      CBB    3 CAK  CAL  CAZ
CONECT      CBD    4 CAR  NAU  CAX  HBD
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT     HNAU    1 NAU
CONECT      HBD    1 CBD
CONECT     HOXT    1 OXT
END   
HET    JRG             56
HETNAM     JRG N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoy
HETNAM   2 JRG l}-N~6~-(4-iodobenzoyl)-L-lysine
FORMUL      JRG    C19 H26 I1 N3 O6 S1

RESIDUE   JRO     29
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      OAC    2 CAL HOAC
CONECT      OAD    2 CAM HOAD
CONECT      OAE    2 CAN HOAE
CONECT      CAF    3 CAL  CAM  HAF
CONECT      CAG    3 CAK  CAP  HAG
CONECT      CAH    3 CAP  CAR  HAH
CONECT      CAI    3 CAQ  CAS  HAI
CONECT      OAJ    2 CAK  CAO
CONECT      CAK    3 CAA  CAG  OAJ
CONECT      CAL    3 OAC  CAF  CAN
CONECT      CAM    3 OAD  CAF  CAQ
CONECT      CAN    3 OAE  CAL  CAR
CONECT      CAO    3 OAB  OAJ  CAS
CONECT      CAP    3 CAG  CAH  CAS
CONECT      CAQ    3 CAI  CAM  CAR
CONECT      CAR    3 CAH  CAN  CAQ
CONECT      CAS    3 CAI  CAO  CAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
END   
HET    JRO             29
HETNAM     JRO 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
FORMUL      JRO    C14 H10 O5

RESIDUE   JRR     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    JRR             56
HETNAM     JRR 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 JRR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      JRR    C21 H29 F1 N4 O1

RESIDUE   JRS     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    JRS             56
HETNAM     JRS 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 JRS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      JRS    C21 H29 F1 N4 O1

RESIDUE   JRZ     47
CONECT      C1     4 C2   C5   H1   H1A
CONECT      N1     3 C13  C15  HN1
CONECT      O1     2 C10  C11
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C12  HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C7   C8
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C4   C9
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 O2   C11  C13  H12
CONECT      C13    4 N1   C12  C14  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 N1   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    JRZ             47
HETNAM     JRZ (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[
HETNAM   2 JRZ (1-methylethyl)amino]butan-2-ol
FORMUL      JRZ    C17 H27 N1 O2

RESIDUE   JS4    106
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H5
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H4
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H3
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  C63
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O33    2 C33  C14
CONECT      O53    2 C53  H53
CONECT      C63    4 O23  C73 H631 H632
CONECT      C73    4 C63  N73 H731 H732
CONECT      N73    3 C73  C83  H73
CONECT      C83    4 N73  C15 H831 H832
CONECT      C15    4 C83  C25 H151 H152
CONECT      C25    4 C15  N25 H11A H12A
CONECT      N25    3 C25 H251 H252
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H2
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H1
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 H21A  H22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT      H5     1 O31
CONECT      H41    1 C41
CONECT      H4     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H3     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H73    1 N73
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H11A    1 C25
CONECT     H12A    1 C25
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H2     1 O34
CONECT      H44    1 C44
CONECT      H1     1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H21A    1 N64
CONECT      H22    1 N64
END   
HET    JS4            106
HETSYN     JS4 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-A
HETSYN   2 JS4 MINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAM
HETSYN   3 JS4 INO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2
HETSYN   4 JS4 -(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY
HETSYN   5 JS4 -D-STREPTAMINE
HETNAM     JS4 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5
HETNAM   2 JS4 S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)
HETNAM   3 JS4 -3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-
HETNAM   4 JS4 6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROX
HETNAM   5 JS4 YCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLO
HETNAM   6 JS4 XY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      JS4    C28 H57 N7 O14

RESIDUE   JS5    113
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  H3
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H2
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  H1
CONECT      C13    4 O52  O13  C23  H13
CONECT      O13    2 C13  C43
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  C63
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 O13  C33  C53  H43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53  H53
CONECT      C63    4 O23  C73 H631 H632
CONECT      C73    4 C63  N73 H731 H732
CONECT      N73    3 C73  C83  H73
CONECT      C83    4 N73  C15 H831 H832
CONECT      C15    4 C83  C25  C55  H15
CONECT      C25    4 C15  N25 H251 H252
CONECT      N25    3 C25  C35  H25
CONECT      C35    4 N25  C45 H351 H352
CONECT      C45    4 C35  C55 H451 H452
CONECT      C55    4 C15  C45 H551 H552
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34  H4
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44  H5
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H11A H12A
CONECT      N64    3 C64 H641 H642
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT      H3     1 O31
CONECT      H41    1 C41
CONECT      H2     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H1     1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H73    1 N73
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT      H15    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H25    1 N25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT      H4     1 O34
CONECT      H44    1 C44
CONECT      H5     1 O44
CONECT      H54    1 C54
CONECT     H11A    1 C64
CONECT     H12A    1 C64
CONECT     H641    1 N64
CONECT     H642    1 N64
END   
HET    JS5            113
HETSYN     JS5 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOM
HETSYN   2 JS5 YCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-
HETSYN   3 JS5 [O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BE
HETSYN   4 JS5 TA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-
HETSYN   5 JS5 STREPTAMINE
HETNAM     JS5 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5
HETNAM   2 JS5 S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-
HETNAM   3 JS5 3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-P
HETNAM   4 JS5 YRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)
HETNAM   5 JS5 -4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDRO
HETNAM   6 JS5 FURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
FORMUL      JS5    C31 H61 N7 O14

RESIDUE   JS6    111
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 HN12 HN1A
CONECT      C13    4 C23  O43  O52  H13
CONECT      C14    4 C24  O33  O54  H14
CONECT      C15    4 O23  C25  H15 H15A
CONECT      C16    3 C26  C45  C66
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN2A
CONECT      C22    4 C12  C32  H22 H22A
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C15  C23
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 HN24 HN2B
CONECT      C25    4 C15  N25  H25 H25A
CONECT      N25    3 C25  C35 HN25
CONECT      C26    3 C16  C36  H26
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 HN32 HN3A
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C14  C33
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C35    4 N25  C45  H35 H35A
CONECT      C36    3 C26  C46  H36
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C42    4 O11  C32  C52  H42
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C45    4 C16  C35  H45 H45A
CONECT      C46    3 C36  C56  H46
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C13  C52
CONECT      C53    4 C43  O53  H53 H53A
CONECT      O53    2 C53 HO53
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C56    3 C46  C66  H56
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C64    4 C54  N64  H64 H64A
CONECT      N64    3 C64 HN64 HN6A
CONECT      C66    3 C16  C56  H66
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN24    1 N24
CONECT     HN2B    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     HO53    1 O53
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
CONECT      H66    1 C66
END   
HET    JS6            111
HETNAM     JS6 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d
HETNAM   2 JS6 ideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amin
HETNAM   3 JS6 o]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 
HETNAM   4 JS6 2-amino-2-deoxy-alpha-D-glucopyranoside
FORMUL      JS6    C33 H58 N6 O14

RESIDUE   JS7     39
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   N18
CONECT      C6     3 N1   C5   O21
CONECT      N7     3 C4   C23  HN7
CONECT      C8     3 C9   C13  C24
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14 HN17 HN1A
CONECT      N18    3 C5   O19  O20
CONECT      O19    1 N18
CONECT      O20    1 N18
CONECT      O21    2 C6   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      C23    4 N7   C24  H23 H23A
CONECT      C24    4 C8   C23  H24 H24A
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    JS7             39
HETNAM     JS7 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benz
HETNAM   2 JS7 enesulfonamide
FORMUL      JS7    C13 H15 N5 O5 S1

RESIDUE   JSR     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    JSR             56
HETNAM     JSR 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 JSR )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      JSR    C21 H29 F1 N4 O1

RESIDUE   JSS     56
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   C3'
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C11  H4   H4A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1A    2 C2A  C6A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C2A    3 N1A  C3A  C7A
CONECT      C3'    4 O1   C2'  C4'  H3'
CONECT      C3A    3 C2A  C4A H3AA
CONECT      C4'    4 C3'  C5'  C7A  H4'
CONECT      C4A    3 C3A  C5A  C8A
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C7A    4 C2A  C4'  H7A H7AA
CONECT      C8A    4 C4A  H8A H8AA H8AB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3AA    1 C3A
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
END   
HET    JSS             56
HETNAM     JSS 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy
HETNAM   2 JSS )pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
FORMUL      JSS    C21 H29 F1 N4 O1

RESIDUE   JST     32
CONECT      S1     2 C8   C9
CONECT      CL1    1 C3
CONECT      N1     2 N2   C7
CONECT      N2     3 N1   C9   HN2
CONECT      N3     2 C9   C10
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 N1   C6   C8
CONECT      C8     4 S1   C7   H82  H81
CONECT      C9     3 S1   N2   N3
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12 H131 H132
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    JST             32
HETSYN     JST N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
HETNAM     JST BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIA
HETNAM   2 JST DIAZIN-2-YLIDENE]-AMINE
FORMUL      JST    C13 H14 Cl1 N3 S1

RESIDUE   JSZ     49
CONECT      C1     3 O1   O2   C4
CONECT      N1     3 C15  C16  HN1
CONECT      O1     1 C1
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 C4   C8
CONECT      C4     3 C1   O3   C5
CONECT      O4     2 C12  C13
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C14  HO5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 O3   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O4   C7   C11
CONECT      C13    4 O4   C14  H13 H13A
CONECT      C14    4 O5   C13  C15  H14
CONECT      C15    4 N1   C14  H15 H15A
CONECT      C16    4 N1   C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    JSZ             49
HETNAM     JSZ ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl
HETNAM   2 JSZ }oxy)-3-methyl-1-benzofuran-2-carboxylate
FORMUL      JSZ    C18 H25 N1 O5

RESIDUE   JT1     70
CONECT      N1     3 C13  C14  C26
CONECT      N2     3 S3   C12  C15
CONECT      S3     4 N2   C4   O5   O6
CONECT      C4     3 S3   C7   C11
CONECT      O5     1 S3
CONECT      O6     1 S3
CONECT      C7     3 C4   C8   H1
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 C8   C10  C40
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C4   C10  H4
CONECT      C12    4 N2   C13  C16  H5
CONECT      C13    4 N1   C12  H6   H7
CONECT      C14    4 N1   C15  H8   H9
CONECT      C15    4 N2   C14  H10  H11
CONECT      C16    3 C12  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H12
CONECT      C19    4 N18  C20  H13  H14
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H15
CONECT      C22    3 C21  C23  H16
CONECT      C23    3 C22  C24  O35
CONECT      C24    3 C23  C25  F47
CONECT      C25    3 C20  C24  H17
CONECT      C26    3 N1   S27  N28
CONECT      S27    2 C26  C30
CONECT      N28    2 C26  C29
CONECT      C29    3 N28  C30  N34
CONECT      C30    3 S27  C29  C31
CONECT      C31    3 C30  N32  H18
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  N34  C44
CONECT      N34    2 C29  C33
CONECT      O35    2 C23  C36
CONECT      C36    4 O35  F37  F38  F39
CONECT      C40    4 C9   F41  F42  F43
CONECT      C44    4 C33  C45  C46  H19
CONECT      C45    4 C44  C46  H20  H21
CONECT      C46    4 C44  C45  H22  H23
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      F41    1 C40
CONECT      F42    1 C40
CONECT      F43    1 C40
CONECT      F47    1 C24
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 N18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C21
CONECT      H16    1 C22
CONECT      H17    1 C25
CONECT      H18    1 C31
CONECT      H19    1 C44
CONECT      H20    1 C45
CONECT      H21    1 C45
CONECT      H22    1 C46
CONECT      H23    1 C46
END   
HET    JT1             70
HETNAM     JT1 (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl
HETNAM   2 JT1 )-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(triflu
HETNAM   3 JT1 oromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
FORMUL      JT1    C28 H23 F7 N6 O4 S2

RESIDUE   JT5     42
CONECT      C3     3 C4   N2   O5
CONECT      C4     4 C3   N6   H26  H27
CONECT      C8     4 N6   C9   H28  H29
CONECT      N2     3 C3   O1   H25
CONECT      O1     2 N2   H42
CONECT      O5     1 C3
CONECT      N6     3 C4   C8   S7
CONECT      S7     4 N6   O11  C12  O13
CONECT      C9     4 C8   O10  H30  H31
CONECT      O10    2 C9   H32
CONECT      O11    1 S7
CONECT      C12    3 S7   C14  C18
CONECT      O13    1 S7
CONECT      C14    3 C12  C15  H33
CONECT      C15    3 C14  C16  H34
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H35
CONECT      C18    3 C12  C17  H36
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C19  C21  H37
CONECT      C21    3 C20  C22  H38
CONECT      C22    3 C21  C23  H39
CONECT      C23    3 C22  C24  H40
CONECT      C24    3 C19  C23  H41
CONECT      H25    1 N2
CONECT      H26    1 C4
CONECT      H27    1 C4
CONECT      H28    1 C8
CONECT      H29    1 C8
CONECT      H30    1 C9
CONECT      H31    1 C9
CONECT      H32    1 O10
CONECT      H33    1 C14
CONECT      H34    1 C15
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C23
CONECT      H41    1 C24
CONECT      H42    1 O1
END   
HET    JT5             42
HETNAM     JT5 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxye
HETNAM   2 JT5 thyl)glycinamide
FORMUL      JT5    C16 H18 N2 O5 S1

RESIDUE   JT6     35
CONECT      C17    3 C16  C18  C20
CONECT      C16    3 C17  C15  H32
CONECT      C15    3 C16  C14  H31
CONECT      C14    3 C15  C19  C11
CONECT      C13    3 C12  C8   H30
CONECT      C12    3 C13  C11  H29
CONECT      C10    3 C9   C11  H28
CONECT      C9     3 C10  C8   H27
CONECT      C18    3 C17  C19  H33
CONECT      C8     3 C13  C9   O7
CONECT      C19    3 C14  C18  H34
CONECT      C1     3 C3   N2   O4
CONECT      C6     4 C3   O7   H25  H26
CONECT      C3     4 C1   C6   H23  H24
CONECT      N2     3 C1   O5   H22
CONECT      O4     1 C1
CONECT      O5     2 N2   H35
CONECT      O7     2 C8   C6
CONECT      C11    3 C14  C12  C10
CONECT      C20    2 C17  N21
CONECT      N21    1 C20
CONECT      H31    1 C15
CONECT      H32    1 C16
CONECT      H22    1 N2
CONECT      H23    1 C3
CONECT      H24    1 C3
CONECT      H25    1 C6
CONECT      H26    1 C6
CONECT      H27    1 C9
CONECT      H28    1 C10
CONECT      H29    1 C12
CONECT      H30    1 C13
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 O5
END   
HET    JT6             35
HETNAM     JT6 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
FORMUL      JT6    C16 H14 N2 O3

RESIDUE   JTH     25
CONECT      C1     3 O1   C2   C7
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   H11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   O7
CONECT      O7     2 C7   H12
CONECT      C41    4 C42  H41 H41A H41B
CONECT      C42    4 C4   C41  C43  H42
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H11    1 O2
CONECT      H12    1 O7
END   
HET    JTH             25
HETSYN     JTH beta-thujaplicinol
HETNAM     JTH 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-o
HETNAM   2 JTH ne
FORMUL      JTH    C10 H12 O3

RESIDUE   JTP     63
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   N3   C30  C33
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O29
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C21
CONECT      C9     3 C8   N10  C28
CONECT      N10    3 C9   C11  C20
CONECT      C11    3 N10  C12  C21
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    2 C13  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 N10  C19 H201 H202
CONECT      C21    3 C8   C11  C22
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      C28    3 C5   C9   H28
CONECT      O29    1 C4
CONECT      C30    3 C2   O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  H32
CONECT      C33    4 C2  H331 H332 H333
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H28    1 C28
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 O32
END   
HET    JTP             63
HETSYN     JTP 2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]
HETSYN   2 JTP AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
HETNAM     JTP N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZ
HETNAM   2 JTP EPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE
FORMUL      JTP    C27 H30 N2 O4

RESIDUE   JTZ     41
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   C4   HN1
CONECT      O1     2 C5   HO1
CONECT      C2     4 C1   N1   C3   H2
CONECT      O2     2 C6   C7
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     4 O1   C4   C6   H5
CONECT      C6     4 O2   C5   H6   H6A
CONECT      C7     3 O2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  H15 H15A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    JTZ             41
HETNAM     JTZ (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenox
HETNAM   2 JTZ y)propan-2-ol
FORMUL      JTZ    C15 H23 N1 O2

RESIDUE   JU2     18
CONECT     BR15    1 C8
CONECT      C8     3BR15  C7   N9
CONECT      C7     3 C8   C10  C4
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      N9     3 C8   C5   HN9
CONECT      C5     3 N9   C4   N6
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C4   O12  N2
CONECT      O12    1 C3
CONECT      N6     2 C5   C1
CONECT      C1     3 N6   N13  N2
CONECT      N13    3 C1  HN13 HN1A
CONECT      N2     3 C3   C1   HN2
CONECT      HN9    1 N9
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      HN2    1 N2
END   
HET    JU2             18
HETNAM     JU2 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyri
HETNAM   2 JU2 midine-5-carbonitrile
FORMUL      JU2    C7 H4 Br1 N5 O1

RESIDUE   JUG     19
CONECT      OAA    1 CAJ
CONECT      CAJ    3 OAA  CAF  CAL
CONECT      CAF    3 CAJ  CAG  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAK    3 CAG  OAB  CAM
CONECT      OAB    1 CAK
CONECT      CAM    3 CAK  CAL  CAI
CONECT      CAL    3 CAJ  CAM  CAH
CONECT      CAH    3 CAL  CAD  HAH
CONECT      CAD    3 CAH  CAE  HAD
CONECT      CAE    3 CAD  CAI  HAE
CONECT      CAI    3 CAM  CAE  OAC
CONECT      OAC    2 CAI HOAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HOAC    1 OAC
END   
HET    JUG             19
HETSYN     JUG Juglone
HETNAM     JUG 5-hydroxynaphthalene-1,4-dione
FORMUL      JUG    C10 H6 O3

RESIDUE   JUP     65
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03  C29  H02
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C25
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C23
CONECT      C07    3 C06  C08  C21
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C19
CONECT      C10    3 C09  C11  S18
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C16
CONECT      C15    4 N14 H151 H152 H153
CONECT      C16    4 N14 H161 H162 H163
CONECT      C17    3 C12  S18  H17
CONECT      S18    2 C10  C17
CONECT      C19    3 C09  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C07  N20  N22
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C06  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C04  C24  C26
CONECT      C26    3 C25  N27  O28
CONECT      N27    3 C26 H271 H272
CONECT      O28    1 C26
CONECT      C29    3 C02  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    4 C34  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H23    1 C23
CONECT      H08    1 C08
CONECT      H19    1 C19
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H24    1 C24
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    JUP             65
HETNAM     JUP 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PY
HETNAM   2 JUP RIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY
HETNAM   3 JUP }BENZAMIDE
FORMUL      JUP    C28 H27 F3 N4 O2 S1

RESIDUE   JUS     43
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O17
CONECT      C8     3 C9   C13  O7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  CAD
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      CAD    2 C13  NAB
CONECT      O17    2 C6   H17
CONECT      NAB    1 CAD
CONECT      O7     2 C5   C8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H4     1 C4
CONECT      H17    1 O17
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    JUS             43
HETNAM     JUS 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
FORMUL      JUS    C19 H21 N1 O2

RESIDUE   JV0     59
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C7     3 C8   N1   C9
CONECT      N1     3 C7   C6   C16
CONECT      C6     3 N1   C24  C5
CONECT      C24    3 C6   C25  H24
CONECT      C25    3 C24  C3   H25
CONECT      C3     3 C25  C2   C4
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C9     3 C7   C10  C15
CONECT      C10    4 C9   N2  H101 H102
CONECT      N2     3 C10  C11  C14
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11  S1  H121 H122
CONECT      S1     2 C12  C13
CONECT      C13    4 S1   C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      C15    3 C9   C16  H15
CONECT      C16    3 N1   C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C23    3 C17  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C19  C22  S2
CONECT      S2     2 C20  C21
CONECT      C21    4 S2  H211 H212 H213
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H24    1 C24
CONECT      H5     1 C5
CONECT      H25    1 C25
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H4     1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    JV0             59
HETNAM     JV0 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylpheny
HETNAM   2 JV0 l)pyrrol-3-yl]methyl]thiomorpholine
FORMUL      JV0    C25 H30 N2 S2

RESIDUE   JW5     38
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O3P  O2P
CONECT      O1P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O2P    2 P   HOP2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
END   
HET    JW5             38
HETNAM     JW5 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      JW5    C10 H15 N2 O10 P1

RESIDUE   JWS     28
CONECT      N1     2 C2   C15
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2   HN3 HN3A
CONECT      N4     2 C2   C5
CONECT      C5     3 N4   C6   N14
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11  C17
CONECT      C13    3 C6   C11  H13
CONECT      N14    2 C5   C15
CONECT      C15    3 N1   N14  N16
CONECT      N16    3 C15 HN16 HN1A
CONECT      C17    4 O12  H17 H17A H17B
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    JWS             28
HETNAM     JWS 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol
FORMUL      JWS    C10 H11 N5 O2

RESIDUE   JWT     45
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAX  HBA
CONECT      CAX    3 CBA  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAY  CAW  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CAB  SAH
CONECT      CAB    4 NAG HAB1 HAB2 HAB3
CONECT      SAH    4 NAG  OAC  OAQ  CAI
CONECT      OAC    1 SAH
CONECT      OAQ    1 SAH
CONECT      CAI    3 SAH  CAJ  CAR
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAK  CAS  FAM
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAI  CAS  HAR
CONECT      FAM    1 CAT
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAS    1 CAS
END   
HET    JWT             45
HETNAM     JWT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 JWT in-5-yl)-4-fluoro-N-methylbenzenesulfonamide
FORMUL      JWT    C18 H17 F1 N4 O4 S1

RESIDUE    JY     68
CONECT      O2     2 C3  HO21
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C27 H221 H222
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26  O1
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C22  C26  C28
CONECT      C28    3 C23  C27 H281
CONECT      O1     2 C25 HO11
CONECT     HO21    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     HO11    1 O1
END   
HET    JY              68
HETSYN     JY  22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
HETNAM     JY  3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHY
HETNAM   2 JY  LIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL
FORMUL      JY     C28 H38 O2

RESIDUE   JZ0     16
CONECT      C9     3 C10  C14  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  OAB
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      OAB    2 C13 HOAB
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HOAB    1 OAB
END   
HET    JZ0             16
HETSYN     JZ0 ortho-cresol,2-methylphenol
HETNAM     JZ0 o-cresol
FORMUL      JZ0    C7 H8 O1

RESIDUE   JZ1     19
CONECT      C7     3 C8   C11  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  OAB
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      OAB    2 C10 HOAB
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HOAB    1 OAB
END   
HET    JZ1             19
HETNAM     JZ1 2-ethylphenol
FORMUL      JZ1    C8 H10 O1

RESIDUE   JZ2     16
CONECT      CL     1 C14
CONECT      C14    3 CL   C5   C13
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C11  OAB
CONECT      C11    3 C6   C7   C12
CONECT      C7     4 C11  H7   H7A  H7B
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OAB    2 C6  HOAB
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HOAB    1 OAB
END   
HET    JZ2             16
HETNAM     JZ2 5-chloro-2-methylphenol
FORMUL      JZ2    C7 H7 Cl1 O1

RESIDUE   JZ3     17
CONECT      CAA    4 OAG  HAA HAAA HAAB
CONECT      OAG    2 CAA  CAI
CONECT      CAI    3 OAG  CAF  CAH
CONECT      CAF    3 CAI  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAH    3 CAI  CAE  OAB
CONECT      OAB    2 CAH HOAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HOAB    1 OAB
END   
HET    JZ3             17
HETSYN     JZ3 2-methoxyphenol
HETNAM     JZ3 Guaiacol
FORMUL      JZ3    C7 H8 O2

RESIDUE   JZ4     22
CONECT      C4     4 C14  H4   H4A  H4B
CONECT      C7     3 C8   C11  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  OAB
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C10  C11  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C4   C13  H14 H14A
CONECT      OAB    2 C10 HOAB
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HOAB    1 OAB
END   
HET    JZ4             22
HETNAM     JZ4 2-propylphenol
FORMUL      JZ4    C9 H12 O1

RESIDUE   JZ5     13
CONECT      OAB    2 NAF HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  SAG  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      NAF    2 OAB  CAH
CONECT      SAG    2 CAD  CAI
CONECT      CAH    3 NAF  CAI  HAH
CONECT      CAI    3 CAE  SAG  CAH
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    JZ5             13
HETSYN     JZ5 (Z)-thiophene-2-carboxaldoxime
HETNAM     JZ5 (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
FORMUL      JZ5    C5 H5 N1 O1 S1

RESIDUE   JZ6      9
CONECT     CLAA    1 CAF
CONECT      CAB    3 NAD  CAF  HAB
CONECT      CAC    3 NAE  CAF  HAC
CONECT      NAD    3 CAB  NAE HNAD
CONECT      NAE    2 CAC  NAD
CONECT      CAF    3CLAA  CAB  CAC
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HNAD    1 NAD
END   
HET    JZ6              9
HETNAM     JZ6 4-chloro-1H-pyrazole
FORMUL      JZ6    C3 H3 Cl1 N2

RESIDUE   JZ7     21
CONECT      CAA    4 CAD  HAA HAAA HAAB
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAC    3 CAB  OAG  HAC
CONECT      CAD    4 CAA  OAH  HAD HADA
CONECT      CAE    4 CAB  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAI  HAF HAFA
CONECT      OAG    2 CAC  CAI
CONECT      OAH    2 CAD  CAI
CONECT      CAI    4 CAF  OAG  OAH  HAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
END   
HET    JZ7             21
HETNAM     JZ7 (2S)-2-ethoxy-3,4-dihydro-2H-pyran
FORMUL      JZ7    C7 H12 O2

RESIDUE   JZ8     36
CONECT      C1     3 C2   C10  H1
CONECT      N1     3 C2   C11  HN1
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 N3   C11  C15
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 N2   C16  HN3
CONECT      C4     3 C3   C5   C9
CONECT      N4     3 C15  C16  HN4
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 C13  C15
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 N1   N2   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N5   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 N2   N4   N5
CONECT      C16    3 N3   N4   H16
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
END   
HET    JZ8             36
HETNAM     JZ8 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,
HETNAM   2 JZ8 5-a]pyrimidine-3,8-diium
FORMUL      JZ8    C16 H15 N5 2+

RESIDUE   JZ9     20
CONECT      CAA    3 CAB  NAG  HAA
CONECT      CAB    3 CAA  CAH  HAB
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAF  HAD HADA
CONECT      CAE    4 CAC  CAH  HAE HAEA
CONECT      CAF    4 CAD  CAI  HAF HAFA
CONECT      NAG    3 CAA  CAI HNAG
CONECT      CAH    3 CAB  CAE  CAI
CONECT      CAI    3 CAF  NAG  CAH
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
END   
HET    JZ9             20
HETNAM     JZ9 4,5,6,7-tetrahydro-1H-indole
FORMUL      JZ9    C8 H11 N1

RESIDUE   JZA     26
CONECT      C11    4 C13  N9   H11 H11A
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C12
CONECT      C12    4 O14  C10  H12 H12A
CONECT      C10    4 C12  N9   H10 H10A
CONECT      N9     3 C11  C10  C7
CONECT      C7     3 N9   O8   N6
CONECT      O8     1 C7
CONECT      N6     3 C7   C5   S1
CONECT      C5     4 N6   C4   H5   H5A
CONECT      C4     4 C5   S1   H4   H4A
CONECT      S1     4 N6   C4   O2   O3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
END   
HET    JZA             26
HETSYN     JZA beta-sultam
HETNAM     JZA 4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholin
HETNAM   2 JZA e
FORMUL      JZA    C7 H12 N2 O4 S1

RESIDUE   JZB     62
CONECT      CL     1 C3
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 O5   C9
CONECT      O1     2 C8   C11
CONECT      C2     3 C1   C3   O3
CONECT      N2     3 C19  C20  C24
CONECT      O2     1 C8
CONECT      C3     3 CL   C2   C4
CONECT      O3     2 C2   HO3
CONECT      C4     3 C3   C5   C7
CONECT      O4     2 C6   HO4
CONECT      C5     3 C4   C6   C8
CONECT      O5     2 N1   C18
CONECT      C6     3 C1   O4   C5
CONECT      O6     1 C19
CONECT      C7     4 C4   C9   H7   H7A
CONECT      C8     3 O1   O2   C5
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C16  H10
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C17  H15 H15A
CONECT      C16    3 C10  C17  H16
CONECT      C17    4 C15  C16  H17 H17A
CONECT      C18    4 O5   C19  H18 H18A
CONECT      C19    3 N2   O6   C18
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 N2   C23  H24 H24A
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    JZB             62
HETNAM     JZB (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydr
HETNAM   2 JZB o-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2
HETNAM   3 JZB -oxo-2-piperidin-1-ylethyl)oxime]
FORMUL      JZB    C24 H29 Cl1 N2 O6

RESIDUE   JZC     62
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 O5   C9
CONECT      O1     2 C8   C11
CONECT      C2     3 C1   C3   O3
CONECT      N2     3 C19  C20  C24
CONECT      O2     1 C8
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C2   HO3
CONECT      C4     3 C3   C5   C7
CONECT      O4     2 C6   HO4
CONECT      C5     3 C4   C6   C8
CONECT      O5     2 N1   C18
CONECT      C6     3 C1   O4   C5
CONECT      O6     1 C19
CONECT      C7     4 C4   C9   H7   H7A
CONECT      C8     3 O1   O2   C5
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C16  H10
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C17  H15 H15A
CONECT      C16    3 C10  C17  H16
CONECT      C17    4 C15  C16  H17 H17A
CONECT      C18    4 O5   C19  H18 H18A
CONECT      C19    3 N2   O6   C18
CONECT      C20    4 N2   C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 N2   C23  H24 H24A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    JZC             62
HETNAM     JZC (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-ben
HETNAM   2 JZC zoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-pip
HETNAM   3 JZC eridin-1-ylethyl)oxime]
FORMUL      JZC    C24 H30 N2 O6

RESIDUE   JZD     87
CONECT      OAA    1 CBJ
CONECT      OAB    1 CBK
CONECT      OAC    2 CBJ HOAC
CONECT      OAD    2 CBK HOAD
CONECT     CLAE    1 CBN
CONECT     CLAF    1 CBO
CONECT     CLAG    1 CBP
CONECT     CLAH    1 CBQ
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAL  CAN  HAJ
CONECT      CAK    3 CAI  CAO  HAK
CONECT      CAL    3 CAJ  CAP  HAL
CONECT      CAM    3 CAI  CBR  HAM
CONECT      CAN    3 CAJ  CBS  HAN
CONECT      CAO    3 CAK  CBT  HAO
CONECT      CAP    3 CAL  CBU  HAP
CONECT      CAQ    3 CBL  CBN  HAQ
CONECT      CAR    3 CBL  CBO  HAR
CONECT      CAS    3 CBM  CBP  HAS
CONECT      CAT    3 CBM  CBQ  HAT
CONECT      CAU    4 CAV  CAW  HAU HAUA
CONECT      CAV    4 CAU  CAX  HAV HAVA
CONECT      CAW    4 CAU  CAY  HAW  H37
CONECT      CAX    4 CAV  CAZ  HAX HAXA
CONECT      CAY    4 CAW  CBA  HAY  H38
CONECT      CAZ    4 CAX  CBB  HAZ HAZA
CONECT      CBA    4 CAY  CBC  HBA HBAA
CONECT      CBB    4 CAZ  CBD  HBB HBBA
CONECT      CBC    4 CBA  CBE  HBC HBCA
CONECT      CBD    4 CBB  OBH  HBD HBDA
CONECT      CBE    4 CBC  OBI  HBE HBEA
CONECT      NBF    3 CBL  CBR HNBF
CONECT      NBG    3 CBM  CBS HNBG
CONECT      OBH    2 CBD  CBV
CONECT      OBI    2 CBE  CBW
CONECT      CBJ    3 OAA  OAC  CBT
CONECT      CBK    3 OAB  OAD  CBU
CONECT      CBL    3 CAQ  CAR  NBF
CONECT      CBM    3 CAS  CAT  NBG
CONECT      CBN    3CLAE  CAQ  CBV
CONECT      CBO    3CLAF  CAR  CBV
CONECT      CBP    3CLAG  CAS  CBW
CONECT      CBQ    3CLAH  CAT  CBW
CONECT      CBR    3 CAM  NBF  CBT
CONECT      CBS    3 CAN  NBG  CBU
CONECT      CBT    3 CAO  CBJ  CBR
CONECT      CBU    3 CAP  CBK  CBS
CONECT      CBV    3 OBH  CBN  CBO
CONECT      CBW    3 OBI  CBP  CBQ
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HNBF    1 NBF
CONECT     HNBG    1 NBG
CONECT      H37    1 CAW
CONECT      H38    1 CAY
END   
HET    JZD             87
HETNAM     JZD 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1
HETNAM   2 JZD -diyl)imino]}dibenzoic acid
FORMUL      JZD    C37 H38 Cl4 N2 O6

RESIDUE   JZE     75
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C7   C8   HN1
CONECT      O1     1 C1
CONECT      CL1    1 C10
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C26  C27  HN2
CONECT      O2     2 C1   HO2
CONECT      CL2    1 C12
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C13  C14
CONECT      CL3    1 C22
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C20  C21
CONECT      CL4    1 C24
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C33  HO5
CONECT      C6     3 C5   C7   H6
CONECT      O6     1 C33
CONECT      C7     3 N1   C2   C6
CONECT      C8     3 N1   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL1  C9   C13
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 CL2  C11  C13
CONECT      C13    3 O3   C10  C12
CONECT      C14    4 O3   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 O4   C19  H20 H20A
CONECT      C21    3 O4   C22  C24
CONECT      C22    3 CL3  C21  C23
CONECT      C23    3 C22  C26  H23
CONECT      C24    3 CL4  C21  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N2   C23  C25
CONECT      C27    3 N2   C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  C33
CONECT      C33    3 O5   O6   C32
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    JZE             75
HETNAM     JZE 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-d
HETNAM   2 JZE iyl)imino]}dibenzoic acid
FORMUL      JZE    C33 H30 Cl4 N2 O6

RESIDUE   JZF     55
CONECT      N1     3 C2   C6   C15
CONECT      O1     1 C10
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H13  H23
CONECT      O3     1 C6
CONECT      C4     4 C3   C5   C7   H4
CONECT      O4     1 C21
CONECT      C5     4 C4   C6   H15  H25
CONECT      O5     2 C16  C21
CONECT      C6     3 N1   O3   C5
CONECT      C7     4 C4   C8   H17  H27
CONECT      C8     4 C7   C9   OH   H8
CONECT      C9     4 C8   C10  C14  H9
CONECT      OH     2 C8  H1OH
CONECT      C10    3 O1   C9   C11
CONECT      C11    4 C10  C12  C18  H11
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14  C19 H13A
CONECT      C14    4 C9   C13 H114 H214
CONECT      C15    4 N1   C21 H115 H215
CONECT      C16    4 O5   C17 H116 H216
CONECT      C17    4 C16 H117 H217 H317
CONECT      C18    4 C11 H118 H218 H318
CONECT      C19    4 C13 H119 H219 H319
CONECT      C21    3 O4   O5   C15
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H4     1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H1OH    1 OH
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H13A    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
END   
HET    JZF             55
HETNAM     JZF ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohex
HETNAM   2 JZF yl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
FORMUL      JZF    C19 H29 N1 O6

RESIDUE   JZG     69
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   C9   C10
CONECT      O1     2 C3   HO1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N3   C17
CONECT      O2     1 C7
CONECT      C3     3 O1   C2   C4
CONECT      N3     2 N2   N4
CONECT      O3     2 C7  H271
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 N3   C18  C19
CONECT      O4     1 C21
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C21  C22  HN5
CONECT      C6     3 C1   C5   C8
CONECT      C7     3 O2   O3   C4
CONECT      C8     3 C6   C9   C17
CONECT      C9     3 N1   C8   C11
CONECT      C10    4 N1   H10 H10A H10B
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 N2   C8   C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    4 N4   C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 O4   N5   C20
CONECT      C22    3 N5   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C25  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H271    1 O3
END   
HET    JZG             69
HETNAM     JZG 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-tria
HETNAM   2 JZG zol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carbo
HETNAM   3 JZG xylic acid
FORMUL      JZG    C33 H27 N5 O4

RESIDUE   JZH     41
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C26  H8
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  C27
CONECT      N23    3 C22  C25 HN23
CONECT      C25    3 N23  C26  H25
CONECT      C26    3 C8   C25  C27
CONECT      C27    3 C18  C22  C26
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H25    1 C25
END   
HET    JZH             41
HETNAM     JZH (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo
HETNAM   2 JZH [4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
FORMUL      JZH    C21 H15 N3 O2

RESIDUE   JZI     45
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C9   C10  N25  H8
CONECT      C9     4 C8   C13  H9   H9A
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      C13    3 C1   C9   H13
CONECT      C14    3 C15  C17  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C19  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C16  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C22  N25  O26
CONECT      N25    3 C8   C24 HN25
CONECT      O26    1 C24
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     HN25    1 N25
END   
HET    JZI             45
HETNAM     JZI (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent
HETNAM   2 JZI -4-enoic acid
FORMUL      JZI    C22 H19 N1 O3

RESIDUE   JZJ     38
CONECT      N1     3 C1   C2   HN1
CONECT      N3     2 C4   C11
CONECT      C4     3 N3   N2   C1
CONECT      C5     3 C6   C7   C2
CONECT      C6     3 C5   C8   C3
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C8   C9   H10
CONECT      C13    3 C15  C14  C11
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  C18  H17
CONECT      BR     1 C18
CONECT      C18    3 C17  BR   C16
CONECT      C14    3 C13  C16  H14
CONECT      C16    3 C18  C14  H16
CONECT      C11    3 N3   C13  C12
CONECT      N2     3 C4   C12  HN2
CONECT      C12    3 C11  N2   H12
CONECT      C1     4 N1   C4   C3   H1
CONECT      C2     4 N1   C5   H2   H2A
CONECT      C3     4 C6   C1   H3   H3A
CONECT      C9     3 C7   C10  H9
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
END   
HET    JZJ             38
HETNAM     JZJ (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tet
HETNAM   2 JZJ rahydroisoquinoline
FORMUL      JZJ    C18 H16 Br1 N3

RESIDUE   JZK     53
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C28
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C27
CONECT      N8     3 C7   C9   C16
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      C16    3 N8   N17  N26
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23 CL25
CONECT     CL25    1 C24
CONECT      N26    2 C16  C27
CONECT      C27    3 C7   N26  C28
CONECT      C28    3 C4   C27  H28
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
END   
HET    JZK             53
HETNAM     JZK 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzi
HETNAM   2 JZK midazole-5-carboxamide
FORMUL      JZK    C22 H25 Cl1 N4 O1

RESIDUE   JZL     59
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C31
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     3 C6   HN7 HN7A
CONECT      C8     3 C6   N9   C30
CONECT      N9     3 C8   C10  C19
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  C12  C17  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C11  C16  O18  H17
CONECT      O18    2 C17 HO18
CONECT      C19    3 N9   N20  N29
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26 CL28
CONECT     CL28    1 C27
CONECT      N29    2 C19  C30
CONECT      C30    3 C8   N29  C31
CONECT      C31    3 C4   C30  H31
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
END   
HET    JZL             59
HETNAM     JZL 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxy
HETNAM   2 JZL cycloheptyl]methyl}-1H-benzimidazole-5-carboxamide
FORMUL      JZL    C23 H28 Cl1 N5 O2

RESIDUE   JZM     31
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   HN7 HN7A
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  HN14 HN1A
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24 CL25  C26
CONECT     CL25    1 C25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    JZM             31
HETNAM     JZM 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
FORMUL      JZM    C14 H11 Cl1 N4 S1

RESIDUE   JZN     84
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      F1     1 C5
CONECT      N1     3 C13  C14  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      F2     1 C34
CONECT      N2     3 N3   C19  C22
CONECT      O2     2 C12  HO2
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C34
CONECT      N3     2 N2   C20
CONECT      O3     1 C28
CONECT      C4     3 C3   C5   H4
CONECT      F4     1 C34
CONECT      N4     3 C28  C29  C32
CONECT      O4     1 C33
CONECT      C5     3 F1   C4   C6
CONECT      N5     3 C33  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    4 O2   C11  C13  C34
CONECT      C13    4 N1   C12  H13 H13A
CONECT      C14    3 N1   C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 N2   C18  C21
CONECT      C20    3 N3   C21  H20
CONECT      C21    3 C14  C19  C20
CONECT      C22    3 N2   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 O3   N4   C26
CONECT      C29    4 N4   C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N4   C31  C33  H32
CONECT      C33    3 O4   N5   C32
CONECT      C34    4 F2   F3   F4   C12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
END   
HET    JZN             84
HETNAM     JZN 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-
HETNAM   2 JZN 4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-i
HETNAM   3 JZN ndazol-1-yl)phenyl]carbonyl}-D-prolinamide
FORMUL      JZN    C34 H37 F4 N5 O4

RESIDUE   JZO     47
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C8   C11  C16
CONECT      C11    3 C10  N12  C18
CONECT      N12    3 C11  C13  N14
CONECT      C13    4 N12  H13 H13A H13B
CONECT      N14    3 N12  C15  C16
CONECT      C15    4 N14  H15 H15A H15B
CONECT      C16    3 C10  N14  O17
CONECT      O17    1 C16
CONECT      C18    3 C11  C19  C27
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  C26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 C21  N25  C27
CONECT      C27    3 C18  C26  H27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
END   
HET    JZO             47
HETNAM     JZO 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6
HETNAM   2 JZO -yl-1,2-dihydro-3H-pyrazol-3-one
FORMUL      JZO    C21 H20 N4 O2

RESIDUE   JZP     80
CONECT      CL1    1 C42
CONECT      O2     2 C21  C45
CONECT      CL2    1 C46
CONECT      O8     1 C12
CONECT      C12    3 O8   C21  N2
CONECT      C21    4 O2   C12  H21 H21A
CONECT      C40    3 C41  C47  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 CL1  C41  C45
CONECT      C45    3 O2   C42  C46
CONECT      C46    3 CL2  C45  C47
CONECT      C47    3 C40  C46  H47
CONECT      C16    3 O3   C14  N3
CONECT      N2     3 C12  C13  HN2
CONECT      O3     1 C16
CONECT      C14    4 C16  C13  O5   H14
CONECT      C22    3 C15  C23  C27
CONECT      C15    4 C22  C13  H15 H15A
CONECT      C25    3 C24  C26  H25
CONECT      C13    4 N2   C14  C15  H13
CONECT      O5     2 C14  HO5
CONECT      C23    3 C22  C24  H23
CONECT      C27    3 C22  C26  H27
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C20    3 O4   C17  N4
CONECT      N3     3 C16  C17  C19
CONECT      O4     1 C20
CONECT      C17    4 C20  N3   C18  H17
CONECT      C18    4 C17  C29  C30  S1
CONECT      C19    4 N3   S1   H19 H19A
CONECT      C29    4 C18  H29 H29A H29B
CONECT      C30    4 C18  H30 H30A H30B
CONECT      S1     2 C18  C19
CONECT      N4     3 C20  C31  HN4
CONECT      O7     2 C35  HO7
CONECT      C31    4 N4   C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O7   C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    JZP             80
HETSYN     JZP KNI-10074
HETNAM     JZP (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-
HETNAM   2 JZP 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 JZP hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca
HETNAM   4 JZP rboxamide
FORMUL      JZP    C33 H35 Cl2 N3 O6 S1

RESIDUE   JZQ     80
CONECT      F1     1 C42
CONECT      F2     1 C46
CONECT      O2     2 C21  C45
CONECT      O8     1 C12
CONECT      C12    3 O8   C21  N2
CONECT      C21    4 O2   C12  H21 H21A
CONECT      C40    3 C41  C47  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 F1   C41  C45
CONECT      C45    3 O2   C42  C46
CONECT      C46    3 F2   C45  C47
CONECT      C47    3 C40  C46  H47
CONECT      C16    3 O3   C14  N3
CONECT      N2     3 C12  C13  HN2
CONECT      O3     1 C16
CONECT      C14    4 C16  C13  O5   H14
CONECT      C22    3 C15  C23  C27
CONECT      C15    4 C22  C13  H15 H15A
CONECT      C25    3 C24  C26  H25
CONECT      C13    4 N2   C14  C15  H13
CONECT      O5     2 C14  HO5
CONECT      C23    3 C22  C24  H23
CONECT      C27    3 C22  C26  H27
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C20    3 O4   C17  N4
CONECT      N3     3 C16  C17  C19
CONECT      O4     1 C20
CONECT      C17    4 C20  N3   C18  H17
CONECT      C18    4 C17  C29  C30  S1
CONECT      C19    4 N3   S1   H19 H19A
CONECT      C29    4 C18  H29 H29A H29B
CONECT      C30    4 C18  H30 H30A H30B
CONECT      S1     2 C18  C19
CONECT      N4     3 C20  C31  HN4
CONECT      O7     2 C35  HO7
CONECT      C31    4 N4   C32  C35  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C38  H34
CONECT      C35    4 O7   C31  C39  H35
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C34  C37  H38
CONECT      C39    4 C35  C36  H39 H39A
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H47    1 C47
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    JZQ             80
HETSYN     JZQ KNI-10265
HETNAM     JZQ (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-
HETNAM   2 JZQ 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di
HETNAM   3 JZQ hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca
HETNAM   4 JZQ rboxamide
FORMUL      JZQ    C33 H35 F2 N3 O6 S1

RESIDUE   JZR     42
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  H6' H6'A H6'B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     H6'B    1 C6'
END   
HET    JZR             42
HETNAM     JZR hexyl beta-D-glucopyranoside
FORMUL      JZR    C12 H24 O6

RESIDUE   JZS     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C15
CONECT      N1     3 C2   C3   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   C22  H2
CONECT      F2     1 C15
CONECT      N2     3 N3   C8   C21
CONECT      O2     2 C14  HO2
CONECT      C3     3 N1   O1   C4
CONECT      F3     1 C15
CONECT      N3     2 N2   C10
CONECT      O3     1 C22
CONECT      C4     3 C3   C5   C9
CONECT      F4     1 C16
CONECT      N4     3 C12  C13  HN4
CONECT      C5     3 C4   C6   H5
CONECT      F5     1 C16
CONECT      N5     3 C22  HN5 HN5A
CONECT      C6     3 C5   C7   H6
CONECT      F6     1 C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 N3   C11  H10
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 N4   C11  C17
CONECT      C13    4 N4   C14  H13 H13A
CONECT      C14    4 O2   C13  C15  C16
CONECT      C15    4 F1   F2   F3   C14
CONECT      C16    4 F4   F5   F6   C14
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 N2   C11  C20
CONECT      C22    3 C2   O3   N5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
END   
HET    JZS             57
HETNAM     JZS N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,
HETNAM   2 JZS 3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino
HETNAM   3 JZS }-1H-indazol-1-yl)benzamide
FORMUL      JZS    C22 H21 F6 N5 O3

RESIDUE   JZT    116
CONECT      C1     3 O2   N3   N20
CONECT      O2     1 C1
CONECT      N3     3 C1   C7   HN3
CONECT      O4     1 C12
CONECT      O5     1 C16
CONECT      N6     3 C12  C16  C17
CONECT      C7     4 N3   C8   C17  H7
CONECT      C8     4 C7   C9   C10  C11
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    4 C8   H11 H11A H11B
CONECT      C12    3 O4   N6   C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C18  C19
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 O5   N6   C15
CONECT      C17    4 N6   C7   H17 H17A
CONECT      C18    4 C14  H18 H18A H18B
CONECT      C19    4 C14  H19 H19A H19B
CONECT      N20    3 C1   C21 HN20
CONECT      C21    4 N20  C22  C24  H21
CONECT      C22    3 C21  O23  N29
CONECT      O23    1 C22
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C44  H28 H28A
CONECT      N29    3 C22  C30  C31
CONECT      C30    4 N29  C33  H30 H30A
CONECT      C31    4 N29  C32  C37  H31
CONECT      C32    4 C31  C33  C34  H32
CONECT      C33    4 C30  C32  C34  H33
CONECT      C34    4 C32  C33  C35  C36
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C37    3 C31  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40 HN39
CONECT      C40    4 N39  C41  C46  H40
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C28  C43  H44 H44A
CONECT      O45    2 C46 HO45
CONECT      C46    4 C40  O45  C54  H46
CONECT      O47    1 C54
CONECT      N48    3 C49  C54 HN48
CONECT      C49    4 N48  C50  H49 H49A
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  H51 H51A
CONECT      C54    3 C46  O47  N48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT     HN39    1 N39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     HO45    1 O45
CONECT      H46    1 C46
CONECT     HN48    1 N48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
END   
HET    JZT            116
HETNAM     JZT (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dime
HETNAM   2 JZT thyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl
HETNAM   3 JZT }carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydr
HETNAM   4 JZT o-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexade
HETNAM   5 JZT cin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide
FORMUL      JZT    C39 H64 N6 O7

RESIDUE   JZU     38
CONECT      S      4 N18  O2S  O3S  N5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N18    3 S   HN18 HN1A
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2S    1 S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3S    1 S
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 S    C5' HN5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    JZU             38
HETNAM     JZU 5'-deoxy-5'-(sulfamoylamino)adenosine
FORMUL      JZU    C10 H15 N7 O5 S1

RESIDUE   JZV     48
CONECT      CAA    3 CAB  CAG  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      NAD    2 OAE  CAJ
CONECT      OAE    2 NAD  CAF
CONECT      CAF    4 OAE  HAF HAFA HAFB
CONECT      CAG    3 CAA  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAP
CONECT      CAI    3 CAC  CAH  CAJ
CONECT      CAJ    3 NAD  CAI  CAK
CONECT      CAK    3 CAJ  OAL  OAN
CONECT      OAL    2 CAK  CAM
CONECT      CAM    4 OAL  HAM HAMA HAMB
CONECT      OAN    1 CAK
CONECT      FAO    1 CAW
CONECT      CAP    4 CAH  OAQ  HAP HAPA
CONECT      OAQ    2 CAP  NAR
CONECT      NAR    2 OAQ  CAS
CONECT      CAS    3 NAR  CAT  CAY
CONECT      CAT    3 CAS  CAU  CAZ
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  CBB
CONECT      CAW    4 FAO  CAV  FAX  FBC
CONECT      FAX    1 CAW
CONECT      CAY    4 CAS  HAY HAYA HAYB
CONECT      CAZ    3 CAT  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    3 CAV  CBA  HBB
CONECT      FBC    1 CAW
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAU    1 CAU
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    JZV             48
HETNAM     JZV methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluorome
HETNAM   2 JZV thyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoat
HETNAM   3 JZV e
FORMUL      JZV    C20 H19 F3 N2 O4

RESIDUE   JZW     63
CONECT      C1     3 C2   C3   H1
CONECT      N1     2 C3   C5
CONECT      O1     2 C9   C10
CONECT      S1     2 C2   C4
CONECT      C2     3 C1   S1   C12
CONECT      N2     2 C5   C6
CONECT      O2     1 S2
CONECT      S2     4 O2   O3   N5   C17
CONECT      C3     3 C1   N1   C4
CONECT      N3     3 C6   C8   C11
CONECT      O3     1 S2
CONECT      C4     3 S1   C3   C6
CONECT      N4     3 C12  C13  C16
CONECT      O4     2 C23  HO4
CONECT      C5     3 N1   N2   C7
CONECT      N5     3 S2   C14  C15
CONECT      C6     3 N2   N3   C4
CONECT      C7     3 C5   C18  C22
CONECT      C8     4 N3   C9   H8   H8A
CONECT      C9     4 O1   C8   H9   H9A
CONECT      C10    4 O1   C11  H10 H10A
CONECT      C11    4 N3   C10  H11 H11A
CONECT      C12    4 C2   N4   H12 H12A
CONECT      C13    4 N4   C14  H13 H13A
CONECT      C14    4 N5   C13  H14 H14A
CONECT      C15    4 N5   C16  H15 H15A
CONECT      C16    4 N4   C15  H16 H16A
CONECT      C17    4 S2   H17 H17A H17B
CONECT      C18    3 C7   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C7   C21  H22
CONECT      C23    4 O4   C21  H23 H23A
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    JZW             63
HETNAM     JZW [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morp
HETNAM   2 JZW holin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
FORMUL      JZW    C23 H29 N5 O4 S2

RESIDUE   JZX     60
CONECT      C1     3 N1   N2   C8
CONECT      N1     2 C1   C3
CONECT      O1     2 C14  C15
CONECT      S1     2 C4   C5
CONECT      C2     3 N2   C4   N4
CONECT      N2     2 C1   C2
CONECT      O2     1 S2
CONECT      S2     4 O2   O3   N5   C21
CONECT      C3     3 N1   C4   C6
CONECT      N3     3 C7   C9   C12
CONECT      O3     1 S2
CONECT      C4     3 S1   C2   C3
CONECT      N4     3 C2   C13  C16
CONECT      C5     3 S1   C6   C7
CONECT      N5     3 S2   C10  C11
CONECT      C6     3 C3   C5   H6
CONECT      N6     2 C17  C18
CONECT      C7     4 N3   C5   H7   H7A
CONECT      N7     3 C18  HN7 HN7A
CONECT      C8     3 C1   C17  C19
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    4 N5   C9   H10 H10A
CONECT      C11    4 N5   C12  H11 H11A
CONECT      C12    4 N3   C11  H12 H12A
CONECT      C13    4 N4   C14  H13 H13A
CONECT      C14    4 O1   C13  H14 H14A
CONECT      C15    4 O1   C16  H15 H15A
CONECT      C16    4 N4   C15  H16 H16A
CONECT      C17    3 N6   C8   H17
CONECT      C18    3 N6   N7   C20
CONECT      C19    3 C8   C20  H19
CONECT      C20    3 C18  C19  H20
CONECT      C21    4 S2   H21 H21A H21B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    JZX             60
HETNAM     JZX 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morph
HETNAM   2 JZX olin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
FORMUL      JZX    C21 H27 N7 O3 S2

RESIDUE   JZY     62
CONECT      C1     3 N2   C6   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   C16
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   S7
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   C24
CONECT      C9     3 C5   C8   H9
CONECT      N10    3 C1   C11  C15
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 N10  C14  H15 H15A
CONECT      C16    3 C3   C17  C21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N20  N23
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C22
CONECT      C22    4 C21  H22 H22A H22B
CONECT      N23    3 C19 HN23 HN2A
CONECT      C24    4 C8   N25  H24 H24A
CONECT      N25    3 C24  C26  C30
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  S31
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 N25  C29  H30 H30A
CONECT      S31    4 N28  O32  O33  C34
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      C34    4 S31  H34 H34A H34B
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    JZY             62
HETNAM     JZY 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl
HETNAM   2 JZY }-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin
HETNAM   3 JZY -2-amine
FORMUL      JZY    C21 H28 N8 O3 S2

RESIDUE   JZZ     46
CONECT      N2     3 C3   C6   CAN
CONECT      C3     3 N2   O3   N4
CONECT      O3     2 C3   C27
CONECT      N4     2 C3   N5
CONECT      N5     3 N4   C6   C7
CONECT      C6     3 N2   N5   O6
CONECT      O6     1 C6
CONECT      C7     4 N5   H7   H7A  H7B
CONECT      C27    4 O3   H27 H27A H27B
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      CAB    3 CAC  CAK  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAM
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAO  HAF
CONECT      CAG    4 CAH  HAG HAGA HAGB
CONECT      CAH    4 CAA  CAG  CAI  CAP
CONECT      CAI    2 CAH  CAJ
CONECT      CAJ    2 CAI  CAK
CONECT      CAK    3 CAB  CAJ  CAL
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAD  CAL  CAN
CONECT      CAN    3 N2   CAM  CAO
CONECT      CAO    3 CAF  CAN  HAO
CONECT      CAP    4 CAH  HAP HAPA HAPB
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
END   
HET    JZZ             46
HETNAM     JZZ 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-meth
HETNAM   2 JZZ oxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      JZZ    C20 H21 N3 O2

RESIDUE     K      1
END   
HET    K                1
HETNAM     K   POTASSIUM ION
FORMUL      K      K1 1+

RESIDUE   K00     33
CONECT      O5     2 C5   H5
CONECT      C5     4 O5   C4   C6   HA
CONECT      C4     4 C5   O4   C3   HB
CONECT      O4     2 C4   H4
CONECT      C3     4 C4   F1   C2   H3
CONECT      F1     1 C3
CONECT      C2     4 C3   C1   O6   H2
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H1A
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HC
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 C8   O9  H91C H92C
CONECT      O9     2 C9   H9
CONECT      H2     1 C2
CONECT      H5     1 O5
CONECT      HA     1 C5
CONECT      HB     1 C4
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT      H3     1 C3
CONECT      H1A    1 O1A
CONECT      H7     1 C7
CONECT      HC     1 O7
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H9     1 O9
END   
HET    K00             33
HETNAM     K00 (2R,3R,4R,5R,6S)-3-FLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,
HETNAM   2 K00 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
FORMUL      K00    C9 H15 F1 O8

RESIDUE   K01     46
CONECT      O21    1 C15
CONECT      C15    3 O21  C16  N14
CONECT      C16    3 C15  S17  C20
CONECT      S17    2 C16  C18
CONECT      C18    3 S17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      N14    3 C15  C13 HN14
CONECT      C13    3 N14  S12  C5
CONECT      S12    2 C13  C7
CONECT      C7     3 S12  C6   C8
CONECT      C6     3 C7   C11  C5
CONECT      C11    4 C6   C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C5     3 C13  C6   C4
CONECT      C4     3 C5   O22  N3
CONECT      O22    1 C4
CONECT      N3     3 C4   C2   C23
CONECT      C2     4 N3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      C23    4 N3   C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN14    1 N14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    K01             46
HETNAM     K01 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAH
HETNAM   2 K01 YDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K01    C18 H22 N2 O2 S2

RESIDUE   K02     49
CONECT      O1     1 C13
CONECT      C13    3 O1   C14  N2
CONECT      C14    3 C13  S2   C17
CONECT      S2     2 C14  C15
CONECT      C15    3 S2   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  H17
CONECT      N2     3 C13  C12  H2
CONECT      C12    3 N2   S1   C4
CONECT      S1     2 C12  C6
CONECT      C6     3 S1   C5   C7
CONECT      C5     3 C6   C11  C4
CONECT      C11    4 C5   C9  H111 H112
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C7  H8C1 H8C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C4     3 C12  C5   C3
CONECT      C3     3 C4   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C2   C18
CONECT      C2     4 N1   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 N2
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    K02             49
HETNAM     K02 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMI
HETNAM   2 K02 NO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K02    C19 H24 N2 O2 S2

RESIDUE   K03     52
CONECT      O12    1 C11
CONECT      C11    3 O12  C13  N10
CONECT      C13    3 C11  S17  C14
CONECT      S17    2 C13  C16
CONECT      C16    3 S17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      N10    3 C11  C9   H10
CONECT      C9     3 N10  S18  C8
CONECT      S18    2 C9   C19
CONECT      C19    3 S18  C26  C20
CONECT      C26    3 C19  C25  C8
CONECT      C25    4 C26  C22 H251 H252
CONECT      C22    4 C25  C24  C23  C21
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C19  C21 H201 H202
CONECT      C8     3 C9   C26  C6
CONECT      C6     3 C8   O7   N3
CONECT      O7     1 C6
CONECT      N3     3 C6   C4   C2
CONECT      C4     4 N3   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C2     4 N3   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    K03             52
HETNAM     K03 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4
HETNAM   2 K03 ,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
FORMUL      K03    C20 H26 N2 O2 S2

RESIDUE   K05     41
CONECT      N1     2 N2   C11
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   O3   C1'
CONECT      O3     1 C3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  OH4
CONECT      C4'    3 C3'  C5'  OH3
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OH3    2 C4' HOH3
CONECT      OH4    2 C3' HOH4
CONECT      C11    3 N1   C12 H112
CONECT      C12    3 C11  C13  C29
CONECT      C13    3 C12  O13  C14
CONECT      O13    2 C13  C10
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C25  H15
CONECT      C25    3 C15  C16  C29
CONECT      C16    3 C25  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C29  H19
CONECT      C29    3 C12  C25  C19
CONECT      C10    4 O13 H101 H102 H103
CONECT      HN2    1 N2
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HOH3    1 OH3
CONECT     HOH4    1 OH4
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    K05             41
HETNAM     K05 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLE
HETNAM   2 K05 NE]BENZOHYDRAZIDE
FORMUL      K05    C19 H16 N2 O4

RESIDUE   K0I     52
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   N1  H31C H32C
CONECT      N1     3 C3   C4   HA
CONECT      C4     3 N1   N3   C5
CONECT      N3     2 C4   C7
CONECT      C7     3 N3   C8   N2
CONECT      C8     3 C7   N4   C9
CONECT      N4     2 C8   C12
CONECT      C12    3 N4   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      N2     2 C7   C6
CONECT      C6     3 N2   C5   N5
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C6   C22  C13
CONECT      C22    4 N5   C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    3 C21  C15  C19
CONECT      C15    3 C20  C14  C16
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 N5   C14 H131 H132
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 O1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HA     1 N1
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H19    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    K0I             52
HETSYN     K0I 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyrid
HETSYN   2 K0I in-2-yl)pyrimidin-4-yl)amino)propanoic acid
HETNAM     K0I 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3
HETNAM   2 K0I -yl)pyrimidin-4-yl]amino]propanoic acid
FORMUL      K0I    C22 H23 N5 O2

RESIDUE   K0L     27
CONECT      C1     4 C2   H6   H6A  H6B
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H5
CONECT      C4     3 C3   N    C6
CONECT      C5     3 C6   C7   C8
CONECT      N      3 C4   HN1 HN1A
CONECT      C6     3 C4   C5   H3
CONECT      C7     4 C5   H1   H1A  H1B
CONECT      C8     3 C2   C5   O1
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   C    H9   H9A
CONECT      C      3 C9   O    OXT
CONECT      O      1 C
CONECT      H6     1 C1
CONECT      H6A    1 C1
CONECT      H6B    1 C1
CONECT      H5     1 C3
CONECT      HN1    1 N
CONECT     HN1A    1 N
CONECT      H3     1 C6
CONECT      H1     1 C7
CONECT      H1A    1 C7
CONECT      H1B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    K0L             27
HETNAM     K0L (4-amino-2,6-dimethylphenoxy)acetic acid
FORMUL      K0L    C10 H13 N1 O3

RESIDUE   K10     46
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   N2   C4
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   N3   H2
CONECT      N3     2 C2   C3
CONECT      C3     3 N3   C4   N5
CONECT      C4     3 C1   C3   C5
CONECT      C5     3 C4   N4   C10
CONECT      N4     2 C5   N5
CONECT      N5     3 C3   N4   C6
CONECT      C6     4 N5   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      C10    4 C5   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    K10             46
HETNAM     K10 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]P
HETNAM   2 K10 YRIMIDIN-4-AMINE
FORMUL      K10    C18 H23 N5

RESIDUE   K11     59
CONECT      C38    4 N37  H38 H38A H38B
CONECT      N37    3 C38  C35 HN37
CONECT      C35    3 N37  N30  N34
CONECT      N30    2 C35  C31
CONECT      N34    2 C35  C33
CONECT      C33    3 N34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 N30  C32  C24
CONECT      C24    3 C31  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  H27
CONECT      N28    2 C27  C29
CONECT      C29    3 C24  N28  O36
CONECT      O36    2 C29  C20
CONECT      C20    3 O36  C21  C13
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C13    3 C20  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  C23
CONECT      C23    3 C22  C14  N19
CONECT      N19    3 C23  C12 HN19
CONECT      C12    3 N19  N5   N4
CONECT      N5     3 C12  C7   HN5
CONECT      C7     3 N5   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C39  C10
CONECT      C39    4 C9   F2   F3   F1
CONECT      F2     1 C39
CONECT      F3     1 C39
CONECT      F1     1 C39
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  N4
CONECT      N4     2 C12  C6
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HN37    1 N37
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    K11             59
HETNAM     K11 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}ox
HETNAM   2 K11 y)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-
HETNAM   3 K11 2-amine
FORMUL      K11    C28 H20 F3 N7 O1

RESIDUE   K12     45
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      C1     4 C2   O5'  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O3'  H12 H12A
CONECT      O3'    2 C12 HO3'
CONECT      O5'    2 P    C1
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H1A    1 C1
CONECT     H11A    1 C11
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H2A    1 C2
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      OP3    2 P   HOP3
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    K12             45
HETNAM     K12 12-hydroxydodecyl dihydrogen phosphate
FORMUL      K12    C12 H27 O5 P1

RESIDUE   K13     78
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K13             78
HETNAM     K13 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-
HETNAM   2 K13 {[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-
HETNAM   3 K13 benzyl-2-hydroxypropyl]carbamate
FORMUL      K13    C28 H39 N3 O7 S1

RESIDUE   K14     80
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K14             80
HETNAM     K14 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-
HETNAM   2 K14 benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-
HETNAM   3 K14 methylbutyl]amino}propyl]carbamate
FORMUL      K14    C29 H40 N2 O8 S1

RESIDUE   K15     65
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   ND   H7   H8
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   C11  H10  H11
CONECT      C11    4 CE   C12  H12  H13
CONECT      C12    4 C11  C13  H14  H15
CONECT      C13    4 C12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  H20  H21  H22
CONECT      C5'    4 ND   C4'  H23  H24
CONECT      C4'    4 C5'  O4'  C3'  H25
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H26
CONECT      C2'    4 C1'  O2'  C3'  H27
CONECT      O2'    2 C2'  H28
CONECT      C3'    4 C4'  C2'  O3'  H29
CONECT      O3'    2 C3'  H30
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H31
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H32  H33
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H34
CONECT      N1     2 C6   C2
CONECT      OXT    2 C    H35
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H10    1 CE
CONECT      H11    1 CE
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C5'
CONECT      H24    1 C5'
CONECT      H25    1 C4'
CONECT      H26    1 C1'
CONECT      H27    1 C2'
CONECT      H28    1 O2'
CONECT      H29    1 C3'
CONECT      H30    1 O3'
CONECT      H31    1 C8
CONECT      H32    1 N6
CONECT      H33    1 N6
CONECT      H34    1 C2
CONECT      H35    1 OXT
END   
HET    K15             65
HETNAM     K15 5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deox
HETNAM   2 K15 yadenosine
FORMUL      K15    C20 H33 N7 O5

RESIDUE   K17     15
CONECT      BR3    1 C3
CONECT      C3     3 BR3  C2   C7
CONECT      C2     3 C3   BR2  C1
CONECT      BR2    1 C2
CONECT      C7     3 C3   N8   C6
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N5   H9
CONECT      N5     2 C9   C6
CONECT      C6     3 C7   N5   C4
CONECT      C4     3 C6   BR4  C1
CONECT      BR4    1 C4
CONECT      C1     3 C2   C4   BR1
CONECT      BR1    1 C1
CONECT      HN8    1 N8
CONECT      H9     1 C9
END   
HET    K17             15
HETNAM     K17 4,5,6,7-TETRABROMO-BENZIMIDAZOLE
FORMUL      K17    C7 H2 Br4 N2

RESIDUE   K19     78
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K19             78
HETNAM     K19 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-
HETNAM   2 K19 {(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]ami
HETNAM   3 K19 no}-1-benzyl-2-hydroxypropyl]carbamate
FORMUL      K19    C29 H37 N3 O7 S2

RESIDUE   K1R     32
CONECT      N1     3 CA1 H1N1 H1N2
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O11  O12
CONECT      O11    2 C1   H11
CONECT      O12    1 C1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  SAG HG11 HG12
CONECT      OE1    1 SAG
CONECT      N2     3 CA2 H2N1 H2N2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   O21
CONECT      SAG    3 CG1  OE1  NAF
CONECT      NAF    3 SAG  SG2  HA
CONECT      O2     1 C2
CONECT      O21    2 C2   HO'
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 NAF  CB2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      HA1    1 CA1
CONECT      H11    1 O11
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HA2    1 CA2
CONECT      HA     1 NAF
CONECT      HO'    1 O21
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
END   
HET    K1R             32
HETSYN     K1R N-THIOSULFOXIMIDE
HETNAM     K1R (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMI
HETNAM   2 K1R NO)SULFINYL]BUTANOIC ACID
FORMUL      K1R    C7 H15 N3 O5 S2

RESIDUE   K20     79
CONECT      C1     4 O1   O2   H1   H1A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      O2     2 C1   C3
CONECT      C3     3 C2   O2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K20             79
HETNAM     K20 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-
HETNAM   2 K20 {(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amin
HETNAM   3 K20 o}-1-benzyl-2-hydroxypropyl]carbamate
FORMUL      K20    C29 H38 N2 O9 S1

RESIDUE   K21     62
CONECT      C1     3 C2   C6   O58
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   S14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C21
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  S14 H131 H132
CONECT      S14    2 C4   C13
CONECT      C21    3 N11  C22  O23
CONECT      C22    4 C21  C24 H221 H222
CONECT      O23    1 C21
CONECT      C24    4 C22  N27 H241 H242
CONECT      N27    3 C24  C30  C34
CONECT      C30    4 N27  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33  C43  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 N27  C33 H341 H342
CONECT      C43    4 C32  C52 H431 H432
CONECT      C45    3 C48  C52  H45
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C43  C45  C51
CONECT      O58    2 C1   C59
CONECT      C59    4 O58 H591 H592 H593
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H45    1 C45
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
END   
HET    K21             62
HETSYN     K21 K201
HETNAM     K21 4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIONYL]-7-METHOXY-2,3,
HETNAM   2 K21 4,5-TERTRAHYDRO-1,4-BENZOTHIAZEPINE
FORMUL      K21    C25 H32 N2 O2 S1

RESIDUE   K22     16
CONECT      BR1    1 C5
CONECT      C5     3 BR1  C2   C7
CONECT      C2     3 C5   BR2  C3
CONECT      BR2    1 C2
CONECT      C7     3 C5   N14  C8
CONECT      N14    3 C7   C13  H14
CONECT      C13    3 N14  S10  N6
CONECT      S10    1 C13
CONECT      N6     3 C13  C8   H6
CONECT      C8     3 C7   N6   C4
CONECT      C4     3 C8   BR4  C3
CONECT      BR4    1 C4
CONECT      C3     3 C2   C4   BR3
CONECT      BR3    1 C3
CONECT      H6     1 N6
CONECT      H14    1 N14
END   
HET    K22             16
HETNAM     K22 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-THIONE
FORMUL      K22    C7 H2 Br4 N2 S1

RESIDUE   K23     49
CONECT      C1     3 CL2  C3   C7
CONECT      CL2    1 C1
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C5   C7   N8
CONECT      C7     3 C1   C6   H7
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   C10  C13
CONECT      C10    3 C9   O11  O12
CONECT      O11    2 C10 HO11
CONECT      O12    1 C10
CONECT      C13    3 C5   C9   C14
CONECT      C14    3 C13  C15  N24
CONECT      C15    3 C14  C16  N22
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      N22    2 C15  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    3 C14  C23  C25
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28 CL30  C31
CONECT     CL30    1 C29
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C26  C31  H32
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     HO11    1 O11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    K23             49
HETNAM     K23 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-y
HETNAM   2 K23 l]-1H-indole-2-carboxylic acid
FORMUL      K23    C25 H17 Cl2 N3 O2

RESIDUE   K25     23
CONECT      C2     3 C3   C5   BR1
CONECT      C3     3 C2   C4   BR9
CONECT      C4     3 C3   C8  BR10
CONECT      C5     3 C2   C7  BR11
CONECT      N6     3 C8   C13  HN6
CONECT      C7     3 C5   C8   N14
CONECT      C8     3 C4   N6   C7
CONECT      C13    3 N6   N14  N15
CONECT      N14    2 C7   C13
CONECT      N15    3 C13  C16  C17
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    4 N15 H171 H172 H173
CONECT      BR1    1 C2
CONECT      BR9    1 C3
CONECT     BR10    1 C4
CONECT     BR11    1 C5
CONECT      HN6    1 N6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    K25             23
HETSYN     K25 DIMETHYL-(4,5,6,7-TETRABROMO-1H-BENZOIMIDAZOL-2-YL)-AMI
HETSYN   2 K25 NE
HETNAM     K25 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE
FORMUL      K25    C9 H7 Br4 N3

RESIDUE   K26     71
CONECT      CAR    3 CAN  CBF  HAR
CONECT      CAN    3 CAR  CBD  HAN
CONECT      CBD    3 CAN  OAI  CAO
CONECT      OAI    2 CBD  HAI
CONECT      CAO    3 CBD  CAS  HAO
CONECT      CAS    3 CAO  CBF  HAS
CONECT      CBF    3 CAR  CAS  CAV
CONECT      CAV    4 CBF  CBI HAV1 HAV2
CONECT      CBI    4 CAV  PBK  NAY  HBI
CONECT      PBK    4 CBI  OAJ  OAK  OAG
CONECT      OAJ    2 PBK  HAJ
CONECT      OAK    2 PBK  HAK
CONECT      OAG    1 PBK
CONECT      NAY    3 CBI  C    HAY
CONECT      C      3 NAY  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CBB  H
CONECT      CBB    3 N    OAF  CBJ
CONECT      OAF    1 CBB
CONECT      CBJ    4 CBB  CBG  NAX  HBJ
CONECT      CBG    4 CBJ  CAC  CAT  HBG
CONECT      CAC    4 CBG HAC1 HAC2 HAC3
CONECT      CAT    4 CBG  CAA HAT1 HAT2
CONECT      CAA    4 CAT HAA1 HAA2 HAA3
CONECT      NAX    3 CBJ  CAZ  HAX
CONECT      CAZ    3 NAX  CAB  OAD
CONECT      CAB    4 CAZ HAB1 HAB2 HAB3
CONECT      OAD    1 CAZ
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      HAR    1 CAR
CONECT      HAN    1 CAN
CONECT      HAI    1 OAI
CONECT      HAO    1 CAO
CONECT      HAS    1 CAS
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBI    1 CBI
CONECT      HAY    1 NAY
xxCONECT      HAJ    1 OAJ
xxCONECT      HAK    1 OAK
CONECT      HA     1 CA
CONECT      H      1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HBJ    1 CBJ
CONECT      HBG    1 CBG
CONECT      HAX    1 NAX
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HE2    1 CE2
END   
HET    K26             71
HETNAM     K26 N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETH
HETNAM   2 K26 YLPHOSPHONIC ACID
FORMUL      K26    C25 H34 N3 O8 P1

RESIDUE   K27     39
CONECT      C1     4 N2   C2  H11C H12C
CONECT      C5A    3 C8   C4   C6
CONECT      O10    2 N9   H10
CONECT      N9     2 O10  C8
CONECT      C8     3 C5A  N9   H8
CONECT      C4     3 C5A  C3   H4
CONECT      C3     3 C4   N2   H3
CONECT      N2     3 C1   C3   C7
CONECT      C7     3 N2   C6   H7
CONECT      C6     3 C5A  C7   H6
CONECT      C2     4 C1   C5  H21C H22C
CONECT      C5     4 C2   N8  H51C H52C
CONECT      N8     3 C5   C9   C13
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  HA
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  H13
CONECT      C14    3 C11  N15  O3
CONECT      N15    3 C14 H151 H152
CONECT      O3     1 C14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 O10
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      HA     1 C10
CONECT      H12    1 C12
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    K27             39
HETNAM     K27 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridiniu
HETNAM   2 K27 m-1-yl}propyl)pyridinium
FORMUL      K27    C15 H18 N4 O2 2+

RESIDUE   K2A     80
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K2A             80
HETNAM     K2A (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-
HETNAM   2 K2A benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}
HETNAM   3 K2A [(2S)-2-methylbutyl]amino)propyl]carbamate
FORMUL      K2A    C29 H40 N2 O8 S1

RESIDUE   K2B     72
CONECT      C1     4 C2   C10 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O1     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H4     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    K2B             72
HETNAM     K2B (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
FORMUL      K2B    C27 H44 O1

RESIDUE   K2C     37
CONECT      C7     4 N6   C22  H71  H72
CONECT      N6     3 C7   C5   HN6
CONECT      C22    3 C7   C21  C23
CONECT      C21    3 C22  C18  C20
CONECT      C18    3 C21  N12  C17
CONECT      N12    3 C18  C19 HN12
CONECT      C19    3 N12  C20  C11
CONECT      C20    3 C21  C19  C8
CONECT      C8     3 C20  C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C19  C10  H11
CONECT      O24    1 C5
CONECT      C5     3 N6   O24  C23
CONECT      C23    3 C22  C5   C16
CONECT      C16    3 C23  C17  C15
CONECT      C17    3 C18  C16  N13
CONECT      N13    3 C17  C14 HN13
CONECT      C14    3 N13  C15  C1
CONECT      C15    3 C16  C14  C4
CONECT      C4     3 C15  C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C14  C2   H1
CONECT      H71    1 C7
CONECT     HN12    1 N12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN6    1 N6
CONECT      H72    1 C7
END   
HET    K2C             37
HETNAM     K2C 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carb
HETNAM   2 K2C azol-5-one
FORMUL      K2C    C20 H13 N3 O1

RESIDUE   K2D     83
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K2D             83
HETNAM     K2D (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-
HETNAM   2 K2D benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amin
HETNAM   3 K2D o}-2-hydroxypropyl]carbamate
FORMUL      K2D    C30 H42 N2 O8 S1

RESIDUE   K2E     82
CONECT      C1     4 O1   O2   H1   H1A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      O2     2 C1   C3
CONECT      C3     3 C2   O2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C20  H14 H14A
CONECT      C15    4 C13  C18  H15 H15A
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      C20    4 C14  H20 H20A H20B
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23  C25  C31  H24
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  O28  C31  H27
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C24  C27  C30  H31
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    K2E             82
HETNAM     K2E (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-
HETNAM   2 K2E [(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-b
HETNAM   3 K2E enzyl-2-hydroxypropyl}carbamate
FORMUL      K2E    C30 H40 N2 O9 S1

RESIDUE   K2N     43
CONECT      CAA    4 CAK  HAA HAAA  H3
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      NAC    3 CAT HNAC HNAA
CONECT      OAD    1 CAQ
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAU  CAV  HAJ
CONECT      CAK    4 CAA  OAP  HAK  H19
CONECT      NAL    2 CAR  CAW
CONECT      NAM    2 CAT  CAU
CONECT      NAN    3 CAQ  CAU HNAN
CONECT      NAO    3 CAV  CAX HNAO
CONECT      OAP    2 CAK  CAQ
CONECT      CAQ    3 OAD  NAN  OAP
CONECT      CAR    3 NAL  CAS  CAX
CONECT      CAS    3 CAH  CAI  CAR
CONECT      CAT    3 NAC  NAM  CAW
CONECT      CAU    3 CAJ  NAM  NAN
CONECT      CAV    3 CAJ  NAO  CAW
CONECT      CAW    3 NAL  CAT  CAV
CONECT      CAX    4 CAB  NAO  CAR  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      H3     1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
CONECT      HAX    1 CAX
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      H19    1 CAK
END   
HET    K2N             43
HETNAM     K2N ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido
HETNAM   2 K2N [3,4-b]pyrazin-7-yl]carbamate
FORMUL      K2N    C17 H19 N5 O2

RESIDUE   K2Q     27
CONECT      OAA    1 CAK
CONECT      CAK    3 OAA  OAB  CAL
CONECT      OAB    2 CAK  HAB
CONECT      CAL    3 CAK  CAI  CAG
CONECT      CAI    4 CAL  CAN HAI1 HAI2
CONECT      CAG    3 CAL  CAO  HAG
CONECT      CAO    4 CAG  OAD  CAF  CAM
CONECT      OAD    2 CAO  HAD
CONECT      CAF    3 CAO  CAE  HAF
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAH    4 CAE  OAJ HAH1 HAH2
CONECT      OAJ    2 CAH  CAN
CONECT      CAN    4 CAI  OAJ  CAM  HAN
CONECT      CAM    4 CAO  CAN  OAC  HAM
CONECT      OAC    2 CAM  HAC
CONECT      HAB    1 OAB
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAG    1 CAG
CONECT      HAN    1 CAN
CONECT      HAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAM    1 CAM
CONECT      HAC    1 OAC
END   
HET    K2Q             27
HETNAM     K2Q (1R,6R,10S)-6,10-dihydroxy-2-oxabicyclo[4.3.1]deca-4(Z)
HETNAM   2 K2Q ,7-diene-8-carboxylic acid
FORMUL      K2Q    C10 H12 O5

RESIDUE   K2Z     82
CONECT      CAU    4 CAS  NBL  HAU HAUA
CONECT      CAS    4 CAU  NBK  HAS HASA
CONECT      NBK    3 CAS  CAE  CAT
CONECT      CAE    4 NBK  HAE HAEA HAEB
CONECT      CAT    4 NBK  CAV  HAT HATA
CONECT      CAV    4 CAT  NBL  HAV HAVA
CONECT      NBL    3 CAU  CAV  CAR
CONECT      CAR    4 NBL  CAP  HAR HARA
CONECT      CAP    4 CAR  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAY  HAQ HAQA
CONECT      NAY    3 CAQ  CBF HNAY
CONECT      CBF    3 NAY  OAH  CBM
CONECT      OAH    1 CBF
CONECT      CBM    4 CBF  OAI  CBJ  HBM
CONECT      OAI    2 CBM HOAI
CONECT      CBJ    4 CBM  CAO  NBA  HBJ
CONECT      CAO    4 CBJ  CAA  HAO HAOA
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      NBA    3 CBJ  C   HNBA
CONECT      C      3 NBA  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      N      3 CA   CBD  HN
CONECT      CBD    3 N    OAF  OBB
CONECT      OAF    1 CBD
CONECT      OBB    2 CBD  CAW
CONECT      CAW    4 OBB  CBG  HAW HAWA
CONECT      CBG    3 CAW  CAM  CAN
CONECT      CAM    3 CBG  CAK  HAM
CONECT      CAK    3 CAM  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAN    3 CBG  CAL  HAN
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAY    1 NAY
CONECT      HBM    1 CBM
CONECT     HOAI    1 OAI
CONECT      HBJ    1 CBJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNBA    1 NBA
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HN     1 N
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
END   
HET    K2Z             82
HETNAM     K2Z benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-met
HETNAM   2 K2Z hylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-
HETNAM   3 K2Z 3-methylbutyl]carbamate
FORMUL      K2Z    C27 H45 N5 O5

RESIDUE   K30     61
CONECT      C28    4 N25  H28 H28A H28B
CONECT      C22    4 N11  H22 H22A H22B
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C19    3 C18  C20  H19
CONECT      C16    3 C17  C15  H16
CONECT      C20    3 C19  C15  H20
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C4   H9
CONECT      C27    4 C26  C12  H27 H27A
CONECT      C26    4 C27  N25  H26 H26A
CONECT      C2     3 C3   C1   H2
CONECT      C24    4 C23  N25  H24 H24A
CONECT      C      4 C3   N    H    HA
CONECT      C14    4 C1   O21  H14 H14A
CONECT      C15    3 C16  C20  C1
CONECT      C8     3 C7   C9   F13
CONECT      C5     3 C6   C4   F
CONECT      C4     3 C9   C5   C3
CONECT      C12    4 C27  C23  N11  H12
CONECT      C3     3 C2   C    C4
CONECT      C23    4 C24  C12  F29  H23
CONECT      C10    3 N    N11  O
CONECT      C1     4 C2   C14  C15  N
CONECT      N25    3 C28  C26  C24
CONECT      N      3 C    C10  C1
CONECT      N11    3 C22  C12  C10
CONECT      O21    2 C14 HO21
CONECT      O      1 C10
CONECT      F13    1 C8
CONECT      F      1 C5
CONECT      F29    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     HO21    1 O21
CONECT      H2     1 C2
END   
HET    K30             61
HETNAM     K30 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methy
HETNAM   2 K30 lpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,
HETNAM   3 K30 5-dihydro-1H-pyrrole-1-carboxamide
FORMUL      K30    C25 H28 F3 N3 O2

RESIDUE   K32     16
CONECT      BR1    1 C5
CONECT      C5     3 BR1  C2   C7
CONECT      C2     3 C5   BR2  C3
CONECT      BR2    1 C2
CONECT      C7     3 C5   N14  C8
CONECT      N14    3 C7   C13  H14
CONECT      C13    3 N14  O10  N6
CONECT      O10    1 C13
CONECT      N6     3 C13  C8   H6
CONECT      C8     3 C7   N6   C4
CONECT      C4     3 C8   BR3  C3
CONECT      BR3    1 C4
CONECT      C3     3 C2   C4   BR4
CONECT      BR4    1 C3
CONECT      H14    1 N14
CONECT      H6     1 N6
END   
HET    K32             16
HETNAM     K32 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE
FORMUL      K32    C7 H2 Br4 N2 O1

RESIDUE   K36     64
CONECT      C7     4 O8   C1   H1   H2
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H18
CONECT      C4     3 C3   C5   H28
CONECT      C5     3 C4   C6   H29
CONECT      C6     3 C1   C5   H30
CONECT      N11    3 C9   C12  H4
CONECT      C12    4 N11  C17  C13  H5
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      C13    4 C12  C14  H6   H7
CONECT      C14    4 C13  C15  C16  H8
CONECT      C15    4 C14  H9   H10  H11
CONECT      C16    4 C14  H12  H13  H14
CONECT      N19    3 C17  C20  H15
CONECT      C20    4 N19  C21  C24  H16
CONECT      C21    4 C20  O22  S1   H17
CONECT      O22    2 C21  H19
CONECT      C24    4 C20  C25  H20  H21
CONECT      C25    4 C24  C26  C29  H22
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  N28  H25  H26
CONECT      N28    3 C27  C29  H27
CONECT      C29    3 C25  N28  O30
CONECT      O30    1 C29
CONECT      S1     4 C21  O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   H31
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C2
CONECT      H18    1 C3
CONECT      H28    1 C4
CONECT      H29    1 C5
CONECT      H30    1 C6
CONECT      H4     1 N11
CONECT      H5     1 C12
CONECT      H6     1 C13
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C16
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 N19
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H19    1 O22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C27
CONECT      H26    1 C27
CONECT      H27    1 N28
CONECT      H31    1 O3
END   
HET    K36             64
HETNAM     K36 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-h
HETNAM   2 K36 ydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic 
HETNAM   3 K36 acid
FORMUL      K36    C21 H31 N3 O8 S1

RESIDUE   K37     19
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     3 C6   C9   HN5
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 N5   N8   S
CONECT      S      2 C9   C11
CONECT      C11    4 S   H111 H112 H113
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    K37             19
HETSYN     K37 S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
HETNAM     K37 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE
FORMUL      K37    C8 H4 Br4 N2 S1

RESIDUE   K3G     53
CONECT      P1     4 O37  O38  O39  O40
CONECT      O1     1 MO1
CONECT      O2     1 MO2
CONECT      O3     1 MO3
CONECT      O4     1 MO4
CONECT      O5     1 MO5
CONECT      O6     1 MO6
CONECT      O7     1 MO7
CONECT      O8     1 MO8
CONECT      O9     1 MO9
CONECT      O10    1MO10
CONECT      O11    1MO11
CONECT      O12    1MO12
CONECT      O13    2 MO1  MO2
CONECT      O14    2 MO1  MO3
CONECT      O15    2 MO1  MO4
CONECT      O16    2 MO1  MO5
CONECT      O17    2 MO2  MO5
CONECT      O18    2 MO2  MO6
CONECT      O19    2 MO3  MO6
CONECT      O20    2 MO3  MO4
CONECT      O21    2 MO4  MO7
CONECT      O22    2 MO5  MO7
CONECT      O23    2 MO2  MO8
CONECT      O24    2 MO3  MO9
CONECT      O25    2 MO4 MO10
CONECT      O26    2 MO5 MO11
CONECT      O27    2 MO8 MO11
CONECT      O28    2 MO6  MO8
CONECT      O29    2 MO6  MO9
CONECT      O30    2 MO9 MO10
CONECT      O31    2 MO7 MO10
CONECT      O32    2 MO7 MO11
CONECT      O33    2 MO8 MO12
CONECT      O34    2 MO9 MO12
CONECT      O35    2MO10 MO12
CONECT      O36    2MO11 MO12
CONECT      O37    2 MO1  P1
CONECT      O38    2 MO8  P1
CONECT      O39    2 MO5  P1
CONECT      O40    2MO10  P1
END   
HET    K3G             53
HETNAM     K3G Phosphomolybdate keggin
FORMUL      K3G    Mo12 O40 P1 1+

RESIDUE   K44     24
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     2 C6   C9
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 N5   N8   N10
CONECT      N10    3 C9   C11  C14
CONECT      C11    4 N10 H111 H112 H113
CONECT      C12    4 N8   C14 H121 H122
CONECT      C14    4 N10  C12 H141 H142
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    K44             24
HETSYN     K44 N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMI
HETSYN   2 K44 DAZOLE
HETNAM     K44 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-
HETNAM   2 K44 A]BENZIMIDAZOLE
FORMUL      K44    C10 H7 Br4 N3

RESIDUE   K4E     55
CONECT      N1     3 C1   C8   H1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   O1
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   H5   H6   H7
CONECT      CL1    1 C3
CONECT      C8     4 N1   C9   H8   H9
CONECT      C9     3 C8   O2   N2
CONECT      O2     1 C9
CONECT      N2     3 C9   C10  H10
CONECT      C10    4 N2   C11  C13  H11
CONECT      C11    4 C10  C12  H12  H13
CONECT      C12    4 C11  C15  H14  H15
CONECT      C13    4 C10  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C12  C14  N3   H20
CONECT      N3     3 C15  C16  C18
CONECT      C16    3 N3   O3   N4
CONECT      O3     1 C16
CONECT      N4     3 C16  C17  H21
CONECT      C17    3 N4   C18  C22
CONECT      C18    3 N3   C17  C19
CONECT      C19    3 C18  C20  H22
CONECT      C20    3 C19  C21  H23
CONECT      C21    3 C20  C22  H24
CONECT      C22    3 C17  C21  H25
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 N2
CONECT      H11    1 C10
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 N4
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 C22
END   
HET    K4E             55
HETNAM     K4E N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-d
HETNAM   2 K4E ihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
FORMUL      K4E    C22 H25 Cl1 N4 O3

RESIDUE   K4F     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   N1   H6
CONECT      C8     4 C7   C9   C10  O1
CONECT      C9     4 C8   H7   H8   H9
CONECT      C10    4 C8   H10  H11  H12
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   O2   N1
CONECT      O2     1 C11
CONECT      N1     3 C7   C11  C12
CONECT      C12    3 N1   C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C17  H14
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C14  C16  C18
CONECT      C18    3 C17  O3   N2
CONECT      O3     1 C18
CONECT      N2     3 C18  C19  H17
CONECT      C19    3 N2   C20  C23
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C20  C22  H19
CONECT      C22    3 C21  C24  H20
CONECT      C23    3 C19  C24  N3
CONECT      C24    3 C22  C23  C25
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C26  N3   H23
CONECT      N3     2 C23  C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 N2
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
END   
HET    K4F             56
HETNAM     K4F 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl
HETNAM   2 K4F ]-N-(quinolin-8-yl)benzamide
FORMUL      K4F    C27 H23 N3 O3

RESIDUE   K51     43
CONECT      N4     1 C13
CONECT      C13    2 N4   C10
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C12  C8   C5
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      C5     3 C7   C6   N2
CONECT      C6     3 C5   N3   H6
CONECT      N3     2 C6   C1
CONECT      C1     3 N3   C2   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   N5
CONECT      N1     2 C4   N2
CONECT      N2     3 C5   C1   N1
CONECT      N5     3 C4   C14  HN5
CONECT      C14    4 N5   C15  C16  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      C16    4 C14  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    K51             43
HETNAM     K51 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMID
HETNAM   2 K51 AZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
FORMUL      K51    C18 H19 N5 O1

RESIDUE   K53     79
CONECT      C2     3 C3   C7   O19
CONECT      C3     3 C2   C4   O29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      C18    4 O19  O29  H18 H18A
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      O19    2 C2   C18
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      N24    3 C25  C26  C43
CONECT      C25    4 N24  C29  H25 H25A
CONECT      C26    3 N24  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 C21  C25  O28  H29
CONECT      O29    2 C3   C18
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  O46
CONECT      C43    3 N24  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      O46    2 C42 HO46
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     HO46    1 O46
END   
HET    K53             79
HETSYN     K53 (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-met
HETSYN   2 K53 hylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2
HETSYN   3 K53 -hydroxyphenyl)-2-oxooxazolidine-5-carboxamide
HETNAM     K53 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met
HETNAM   2 K53 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxy
HETNAM   3 K53 phenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
FORMUL      K53    C31 H35 N3 O9 S1

RESIDUE   K54     80
CONECT      C1     3 N1   S1   H1
CONECT      F1     1 C46
CONECT      N1     2 C1   C2
CONECT      S1     2 C1   C3
CONECT      C2     3 N1   C3   C7
CONECT      F2     1 C46
CONECT      C3     3 S1   C2   C4
CONECT      F3     1 C46
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      N24    3 C25  C26  C43
CONECT      C25    4 N24  C29  H25 H25A
CONECT      C26    3 N24  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C29    4 C21  C25  O28  H29
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      C40    3 C41  C45  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  C46
CONECT      C43    3 N24  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  H45
CONECT      C46    4 F1   F2   F3   C42
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT      H45    1 C45
END   
HET    K54             80
HETSYN     K54 (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylp
HETSYN   2 K54 ropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-
HETSYN   3 K54 [2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide
HETNAM     K54 (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-me
HETNAM   2 K54 thylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-
HETNAM   3 K54 (trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
FORMUL      K54    C32 H33 F3 N4 O6 S2

RESIDUE   K55     60
CONECT      O25    2 C1  HO25
CONECT      O26    1 C1
CONECT      C1     3 O25  O26  C2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O33
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O33    2 C9   C21
CONECT      C21    4 O33  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C12    4 C8   N27  H12 H12A
CONECT      N27    3 C12  C13 HN27
CONECT      C13    3 N27  O28  C14
CONECT      O28    1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  F29
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  F30  F31  F32
CONECT      F29    1 C15
CONECT      F30    1 C20
CONECT      F31    1 C20
CONECT      F32    1 C20
CONECT     HO25    1 O25
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN27    1 N27
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    K55             60
HETSYN     K55 (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylam
HETSYN   2 K55 ino)methyl]benzyl} butyric acid
HETNAM     K55 (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phen
HETNAM   2 K55 yl]carbonyl}amino)methyl]benzyl}butanoic acid
FORMUL      K55    C24 H27 F4 N1 O4

RESIDUE   K57     74
CONECT      C1     3 C2   C6   H36
CONECT      C2     3 C1   C3   H37
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O33
CONECT      C7     4 C5   H32  H33  H34
CONECT      C8     3 C4   O34  N9
CONECT      O33    2 C6   H35
CONECT      O34    1 C8
CONECT      C13    3 O26  C12  N14
CONECT      N9     3 C8   C10  H31
CONECT      O26    1 C13
CONECT      C12    4 C13  C10  O25  H22
CONECT      C19    3 C11  C20  C24
CONECT      C11    4 C19  C10  H24  H25
CONECT      C22    3 C21  C23  H28
CONECT      C10    4 N9   C12  C11  H23
CONECT      O25    2 C12  H21
CONECT      C20    3 C19  C21  H30
CONECT      C24    3 C19  C23  H26
CONECT      C21    3 C22  C20  H29
CONECT      C23    3 C22  C24  H27
CONECT      C29    3 O32  C15  N30
CONECT      N14    3 C13  C15  C18
CONECT      O32    1 C29
CONECT      C15    4 C29  N14  C16  H11
CONECT      C16    4 C15  C27  C28  S17
CONECT      C18    4 N14  S17  H19  H20
CONECT      C27    4 C16  H13  H14  H15
CONECT      C28    4 C16  H16  H17  H18
CONECT      S17    2 C16  C18
CONECT      N30    3 C29  C31  H10
CONECT      C31    4 N30  C35  C67  C71
CONECT      C35    4 C31  H7   H8   H9
CONECT      C67    4 C31  H1   H2   H3
CONECT      C71    4 C31  H4   H5   H6
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C3
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H35    1 O33
CONECT      H31    1 N9
CONECT      H22    1 C12
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H28    1 C22
CONECT      H23    1 C10
CONECT      H21    1 O25
CONECT      H30    1 C20
CONECT      H26    1 C24
CONECT      H29    1 C21
CONECT      H27    1 C23
CONECT      H11    1 C15
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H13    1 C27
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H10    1 N30
CONECT      H7     1 C35
CONECT      H8     1 C35
CONECT      H9     1 C35
CONECT      H1     1 C67
CONECT      H2     1 C67
CONECT      H3     1 C67
CONECT      H4     1 C71
CONECT      H5     1 C71
CONECT      H6     1 C71
END   
HET    K57             74
HETSYN     K57 KNI-577
HETNAM     K57 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-
HETNAM   2 K57 methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3
HETNAM   3 K57 -thiazolidine-4-carboxamide
FORMUL      K57    C28 H37 N3 O5 S1

RESIDUE   K5E     35
CONECT      S      1 C8
CONECT      C1     3 O1   C2   C6
CONECT      N1     3 C7   C8   HN1
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   H15
CONECT      O2     2 C11  HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N1   C5   C10  H7
CONECT      C8     3 S    N1   N2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C7   C9   C11
CONECT      C11    4 O2   C10  C12  H16
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 N2
CONECT      H16    1 C11
END   
HET    K5E             35
HETNAM     K5E (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexah
HETNAM   2 K5E ydroquinazoline-2(1H)-thione
FORMUL      K5E    C14 H16 N2 O2 S1

RESIDUE   K5Q     49
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C13
CONECT      C8     3 C4   C9   C15
CONECT      C9     3 C8   C12  C16
CONECT      C10    3 C5   C7   C18
CONECT      C11    3 C6   C12  O29
CONECT      C12    3 C9   C11  O28
CONECT      C13    3 C7   C14  C15
CONECT      C14    3 C13  C18  N23
CONECT      C15    3 C8   C13  H15
CONECT      C16    3 C9   O24  O26
CONECT      C17    3 C21  O25  O27
CONECT      C18    4 C10  C14 H181 H182
CONECT      C19    4 C20  O28 H191 H192
CONECT      C20    4 C19  C22  O29  H20
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      N23    2 C14  O30
CONECT      O24    2 C16  H24
CONECT      O25    1 C17
CONECT      O26    1 C16
CONECT      O27    2 C17  H27
CONECT      O28    2 C12  C19
CONECT      O29    2 C11  C20
CONECT      O30    2 N23  H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 O24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H27    1 O27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H30    1 O30
END   
HET    K5Q             49
HETNAM     K5Q (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]met
HETNAM   2 K5Q hyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodio
HETNAM   3 K5Q xine-5-carboxylic acid
FORMUL      K5Q    C22 H19 N1 O7

RESIDUE   K60     81
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O29
CONECT      C2     3 C3   O19  C7
CONECT      O19    2 C2   C18
CONECT      C18    4 O19  O29  H18 H18A
CONECT      O29    2 C3   C18
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      C29    4 C21  O28  C25  H29
CONECT      O28    2 C29  C26
CONECT      C26    3 O28  O27  N24
CONECT      O27    1 C26
CONECT      C25    4 C29  N24  H25 H25A
CONECT      N24    3 C26  C25  C43
CONECT      C43    3 N24  C44  C42
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C45  C41  H40
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C40  C42  C46
CONECT      C46    4 C41  F1   F2   F3
CONECT      F1     1 C46
CONECT      F2     1 C46
CONECT      F3     1 C46
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H40    1 C40
CONECT      H42    1 C42
END   
HET    K60             81
HETSYN     K60 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-met
HETSYN   2 K60 hylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(
HETSYN   3 K60 trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
HETNAM     K60 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-meth
HETNAM   2 K60 ylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo
HETNAM   3 K60 -3-[3-(trifluoromethyl)phenyl]-5-oxazolidinecarboxamide
FORMUL      K60    C32 H34 F3 N3 O8 S1

RESIDUE   K62     83
CONECT      O45    1 C46
CONECT      C46    3 O45  C47  C41
CONECT      C47    4 C46  H47 H47A H47B
CONECT      C41    3 C46  C40  C42
CONECT      C40    3 C41  C45  H40
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C44  C42  N24
CONECT      N24    3 C43  C26  C25
CONECT      C26    3 N24  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C25    4 N24  C29  H25 H25A
CONECT      C29    4 O28  C25  C21  H29
CONECT      C21    3 C29  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11  H16 H16A
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O29  C2
CONECT      O29    2 C3   C18
CONECT      C2     3 C7   C3   O19
CONECT      O19    2 C2   C18
CONECT      C18    4 O29  O19  H18 H18A
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H40    1 C40
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H42    1 C42
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    K62             83
HETSYN     K62 (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-
HETSYN   2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxyp
HETSYN   3 K62 ropyl}-2-oxo-1,3-oxazolidine-5-carboxamide
HETNAM     K62 (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-
HETNAM   2 K62 5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenyl
HETNAM   3 K62 methyl)propyl]-2-oxo-5-oxazolidinecarboxamide
FORMUL      K62    C33 H37 N3 O9 S1

RESIDUE   K64     78
CONECT      C1     3 C2   C6   H33
CONECT      C2     3 C1   C3   H32
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   O60
CONECT      C9     4 C5   H35  H36  H37
CONECT      C13    3 C4   N14  O62
CONECT      N14    3 C13  C15  H30
CONECT      C15    4 N14  C16  C17  H22
CONECT      C16    4 C15  C27  H23  H24
CONECT      C17    3 C15  C19  O41
CONECT      C19    4 C17  N20  O44  H20
CONECT      N20    3 C19  C21  C24
CONECT      C21    4 N20  C22  C53  H11
CONECT      C22    4 C21  S23  C45  C49
CONECT      S23    2 C22  C24
CONECT      C24    4 N20  S23  H12  H13
CONECT      C27    3 C16  C30  C34
CONECT      C30    3 C27  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C33    3 C32  C34  H28
CONECT      C34    3 C27  C33  H29
CONECT      O41    1 C17
CONECT      O44    2 C19  H21
CONECT      C45    4 C22  H14  H15  H16
CONECT      C49    4 C22  H17  H18  H19
CONECT      C53    3 C21  N55  O57
CONECT      N55    3 C53  C56  H10
CONECT      C56    4 N55  C63  H8   H9
CONECT      O57    1 C53
CONECT      O60    2 C6   H34
CONECT      O62    1 C13
CONECT      C63    3 C56  C66  C70
CONECT      C66    3 C63  C67  H7
CONECT      C67    3 C66  C68  H6
CONECT      C68    3 C67  C69  H5
CONECT      C69    3 C68  C70  H4
CONECT      C70    3 C63  C69  C75
CONECT      C75    4 C70  H1   H2   H3
CONECT      H33    1 C1
CONECT      H32    1 C2
CONECT      H31    1 C3
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H30    1 N14
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H20    1 C19
CONECT      H11    1 C21
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C34
CONECT      H21    1 O44
CONECT      H14    1 C45
CONECT      H15    1 C45
CONECT      H16    1 C45
CONECT      H17    1 C49
CONECT      H18    1 C49
CONECT      H19    1 C49
CONECT      H10    1 N55
CONECT      H8     1 C56
CONECT      H9     1 C56
CONECT      H34    1 O60
CONECT      H7     1 C66
CONECT      H6     1 C67
CONECT      H5     1 C68
CONECT      H4     1 C69
CONECT      H1     1 C75
CONECT      H2     1 C75
CONECT      H3     1 C75
END   
HET    K64             78
HETSYN     K64 (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROX
HETSYN   2 K64 Y-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL
HETSYN   3 K64 -1,3-THIAZOLIDINE-4-CARBOXAMIDE
HETNAM     K64 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN
HETNAM   2 K64 YL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACI
HETNAM   3 K64 D 2-METHYL-BENZYLAMIDE
FORMUL      K64    C32 H37 N3 O5 S1

RESIDUE   K66     29
CONECT      C1     3 C2   C6  BR19
CONECT      C2     3 C1   C3   N21
CONECT      C3     3 C2   C4   N23
CONECT      C4     3 C3   C5  BR13
CONECT      C5     3 C4   C6  BR15
CONECT      C6     3 C1   C5  BR17
CONECT     BR13    1 C4
CONECT     BR15    1 C5
CONECT     BR17    1 C6
CONECT     BR19    1 C1
CONECT      N21    2 C2   C25
CONECT      N23    3 C3   C25  C34
CONECT      C25    3 N21  N23  N28
CONECT      N28    3 C25  C30  C32
CONECT      C30    4 N28  H30 H30A H30B
CONECT      C32    4 N28  H32 H32A H32B
CONECT      C34    4 N23  C36  H34 H34A
CONECT      C36    3 C34  O38  O40
CONECT      O38    2 C36 HO38
CONECT      O40    1 C36
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO38    1 O38
END   
HET    K66             29
HETNAM     K66 [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1
HETNAM   2 K66 -yl]acetic acid
FORMUL      K66    C11 H9 Br4 N3 O2

RESIDUE   K68     21
CONECT      C1     3 C2   C6  BR13
CONECT      C2     3 C1   C3   N21
CONECT      C3     3 C2   C4   N25
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 C4   C6  BR17
CONECT      C6     3 C1   C5  BR15
CONECT     BR13    1 C1
CONECT     BR15    1 C6
CONECT     BR17    1 C5
CONECT     BR19    1 C4
CONECT      N21    2 C2   C23
CONECT      C23    3 N21  N25  H23
CONECT      N25    3 C3   C23  C28
CONECT      C28    4 N25  C30  H28 H28A
CONECT      C30    3 C28  O32  O34
CONECT      O32    1 C30
CONECT      O34    2 C30 HO34
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO34    1 O34
END   
HET    K68             21
HETNAM     K68 (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid
FORMUL      K68    C9 H4 Br4 N2 O2

RESIDUE   K6H     16
CONECT      OAB    1 CAI
CONECT      CAI    3 OAB  OAG  CAE
CONECT      OAG    2 CAI  CAK
CONECT      CAE    3 CAI  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    4 OAG  CAF  CAJ  HAK
CONECT      CAJ    4 CAK CLAD  CAH  HAJ
CONECT     CLAD    1 CAJ
CONECT      CAH    3 CAJ  OAA  OAC
CONECT      OAA    1 CAH
CONECT      OAC    2 CAH  HAC
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAC    1 OAC
END   
HET    K6H             16
HETSYN     K6H 5-CHLOROMUCONOLACTONE
HETNAM     K6H (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]
HETNAM   2 K6H ethanoic acid
FORMUL      K6H    C6 H5 Cl1 O4

RESIDUE   K6X     15
CONECT      C1     3 C2   C6  BR13
CONECT      C2     3 C1   C3   C25
CONECT      C3     3 C2   C4   N21
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 C4   C6  BR17
CONECT      C6     3 C1   C5  BR15
CONECT     BR13    1 C1
CONECT     BR15    1 C6
CONECT     BR17    1 C5
CONECT     BR19    1 C4
CONECT      N21    3 C3   N23 HN21
CONECT      N23    2 N21  C25
CONECT      C25    3 C2   N23 BR28
CONECT     BR28    1 C25
CONECT     HN21    1 N21
END   
HET    K6X             15
HETNAM     K6X 3,4,5,6,7-pentabromo-1H-indazole
FORMUL      K6X    C7 H1 Br5 N2

RESIDUE   K74     29
CONECT      C1     3 C2   C6  BR32
CONECT      C2     3 C1   C3   N13
CONECT      C3     3 C2   C4   N17
CONECT      C4     3 C3   C5  BR38
CONECT      C5     3 C4   C6  BR36
CONECT      C6     3 C1   C5  BR34
CONECT      N13    2 C2   C15
CONECT      C15    3 N13  N17  S20
CONECT      N17    3 C3   C15  C40
CONECT      S20    2 C15  C22
CONECT      C22    4 S20  C24  H22 H22A
CONECT      C24    3 C22  N26  O28
CONECT      N26    3 C24  C30 HN26
CONECT      O28    1 C24
CONECT      C30    4 N26  H30 H30A H30B
CONECT     BR32    1 C1
CONECT     BR34    1 C6
CONECT     BR36    1 C5
CONECT     BR38    1 C4
CONECT      C40    4 N17  H40 H40A H40B
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN26    1 N26
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    K74             29
HETNAM     K74 N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazo
HETNAM   2 K74 l-2-yl)sulfanyl]acetamide
FORMUL      K74    C11 H9 Br4 N3 O1 S1

RESIDUE   K7I     47
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAR    3 CAK  CAL  CAM
CONECT      CAM    4 CAR  CAV  HAM HAMA
CONECT      CAV    4 CAM  NAO  CAT  HAV
CONECT      OAG    2 CAT HOAG
CONECT      NAO    3 CAV  CAQ HNAO
CONECT      CAQ    3 NAO  OAF  CAU
CONECT      OAF    1 CAQ
CONECT      CAU    4 CAQ  CAC  NAN  HAU
CONECT      CAC    4 CAU  HAC HACA HACB
CONECT      NAN    3 CAU  C   HNAN
CONECT      C      3 NAN  O    CA
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      N      3 CA   HN   HNA
CONECT      CAT    4 CAV  OAG  CAB  HAT
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAV    1 CAV
CONECT     HOAG    1 OAG
CONECT     HNAO    1 NAO
CONECT      HAU    1 CAU
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAN    1 NAN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAT    1 CAT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    K7I             47
HETSYN     K7I ALA-ALA-PHE-CHLOROMETHYL KETONE
HETNAM     K7I L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alanina
HETNAM   2 K7I mide
FORMUL      K7I    C16 H25 N3 O3

RESIDUE   K7J     72
CONECT      CAF    3 OAU  CAE  N
CONECT      OAU    1 CAF
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  CAB  HAD HADA
CONECT      CAB    3 CAD  OAA  OAC
CONECT      OAA    1 CAB
CONECT      OAC    2 CAB HOAC
CONECT      N      3 CAF  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAJ
CONECT      O      1 C
CONECT      CB     4 CA   HB   HBC  HBE
CONECT      NAJ    3 C    CAK HNAJ
CONECT      CAK    4 NAJ  CAL  CAX  HAK
CONECT      CAL    3 CAK  OAY  NAM
CONECT      OAY    1 CAL
CONECT      CAX    4 CAK  HAX HAXA HAXB
CONECT      NAM    3 CAL  CAN  CAZ
CONECT      CAN    4 NAM  CAO  CBB  HAN
CONECT      CAO    3 CAN  OBC  NAP
CONECT      OBC    1 CAO
CONECT      CBB    4 CAN  CBA  HBB HBBA
CONECT      CBA    4 CBB  CAZ  HBA HBAA
CONECT      CAZ    4 NAM  CBA  HAZ HAZA
CONECT      CAR    4 OAE  CAQ  CAS  HAR
CONECT      OAE    2 CAR HOAE
CONECT      CAQ    4 CAR  NAP  CBD  HAQ
CONECT      NAP    3 CAO  CAQ HNAP
CONECT      CBD    4 CAQ  CBG  HBD HBDA
CONECT      CBG    3 CBD  CBF  CBH
CONECT      CBF    3 CBG  CBI  HBF
CONECT      CBH    3 CBG  CBK  HBH
CONECT      CBI    3 CBF  CBJ  HBI
CONECT      CBK    3 CBH  CBJ  HBK
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CAS    4 CAR  CL1  HAS HASA
CONECT      CL1    1 CAS
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HOAC    1 OAC
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBC    1 CB
CONECT      HBE    1 CB
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAN    1 CAN
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HOAE    1 OAE
CONECT      HAQ    1 CAQ
CONECT     HNAP    1 NAP
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBK    1 CBK
CONECT      HBJ    1 CBJ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
END   
HET    K7J             72
HETSYN     K7J SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
HETNAM     K7J N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c
HETNAM   2 K7J hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
FORMUL      K7J    C25 H35 Cl1 N4 O7

RESIDUE   K80     32
CONECT      CAJ    3 CAK  CAI  H1
CONECT      CAK    3 CAJ  CAL  H2
CONECT      CAL    3 CAK  CAO  CAM
CONECT      CAO    4 CAL  H3   H4   H5
CONECT      CAM    3 CAL  CAN  H6
CONECT      CAN    3 CAM  CAI  H7
CONECT      CAI    3 CAJ  CAN  CAC
CONECT      CAC    4 CAI  NAD  CAB  H8
CONECT      NAD    3 CAC  CAE  H9
CONECT      CAE    4 NAD  CAF  CAA  H11
CONECT      CAF    4 CAE  H12  H13  H14
CONECT      CAA    4 CAE  OAH  CAB  H15
CONECT      OAH    2 CAA  H16
CONECT      CAB    4 CAC  CAA  OAG  H17
CONECT      OAG    2 CAB  H18
CONECT      H1     1 CAJ
CONECT      H2     1 CAK
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAM
CONECT      H7     1 CAN
CONECT      H8     1 CAC
CONECT      H9     1 NAD
CONECT      H11    1 CAE
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAF
CONECT      H15    1 CAA
CONECT      H16    1 OAH
CONECT      H17    1 CAB
CONECT      H18    1 OAG
END   
HET    K80             32
HETNAM     K80 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,
HETNAM   2 K80 4-diol
FORMUL      K80    C12 H17 N1 O2

RESIDUE   K83     71
CONECT      C21    3 O22  C22  N20
CONECT      O22    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  O27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      O27    2 C26 HO27
CONECT      N11    3 C12  C16  S8
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C21  C19 HN20
CONECT      C32    4 C19  C38  H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C33  C37
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    K83             71
HETNAM     K83 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sul
HETNAM   2 K83 fonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzami
HETNAM   3 K83 de
FORMUL      K83    C28 H34 N2 O6 S1

RESIDUE   K84     67
CONECT      C21    3 C22  CAV  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  H30 H30A H30B
CONECT      OAA    1 CAZ
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAH    3 CAD  NAS  HAH
CONECT      CAK    3 CAG  CAW  HAK
CONECT      NAL    2 NAT  CAX
CONECT      CAM    4 CAN  CAO  HAM HAMA
CONECT      CAN    4 CAM  CAP  HAN HANA
CONECT      CAO    4 CAM  CAQ  HAO HAOA
CONECT      CAP    4 CAN  CAR  HAP HAPA
CONECT      CAQ    4 CAO  CAV  HAQ HAQA
CONECT      CAR    4 CAP  CAZ  HAR HARA
CONECT      NAS    2 CAH  CAW
CONECT      NAT    2 NAL  CAY
CONECT      OAU    2 CAX  CAY
CONECT      CAV    4 C21  CAQ  HAV HAVA
CONECT      CAW    3 CAK  NAS  CAX
CONECT      CAX    3 NAL  OAU  CAW
CONECT      CAY    3 NAT  OAU  CAZ
CONECT      CAZ    3 OAA  CAR  CAY
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
END   
HET    K84             67
HETNAM     K84 (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-e
HETNAM   2 K84 n-1-one
FORMUL      K84    C25 H37 N3 O2

RESIDUE   K85     43
CONECT      F19    1 C17
CONECT      C17    4 F19  F20  F18  C13
CONECT      F20    1 C17
CONECT      F18    1 C17
CONECT      C13    3 C17  C14  C12
CONECT      C14    3 C13  C9   H1
CONECT      C12    3 C13  C11  H2
CONECT      C11    3 C12  O15  C10
CONECT      O15    2 C11  C16
CONECT      C16    4 O15  H3   H4   H5
CONECT      C10    3 C11  C9   H6
CONECT      C9     3 C14  C10  C6
CONECT      C6     3 C9   N7   N5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N4   H7
CONECT      N5     2 C6   N4
CONECT      N4     3 C8   N5   C3
CONECT      C3     4 N4   C2   H8   H9
CONECT      C2     4 C3   C1   H10  H11
CONECT      C1     3 C2   O    O1'
CONECT      O      1 C1
CONECT      O1'    2 C1   C2'
CONECT      C2'    4 O1'  C4'  C3'  H12
CONECT      C4'    4 C2'  H13  H14  H15
CONECT      C3'    4 C2'  H16  H17  H18
CONECT      H1     1 C14
CONECT      H2     1 C12
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C10
CONECT      H7     1 C8
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C2'
CONECT      H13    1 C4'
CONECT      H14    1 C4'
CONECT      H15    1 C4'
CONECT      H16    1 C3'
CONECT      H17    1 C3'
CONECT      H18    1 C3'
END   
HET    K85             43
HETSYN     K85 KPT-185
HETNAM     K85 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-
HETNAM   2 K85 1H-1,2,4-triazol-1-yl}propanoate
FORMUL      K85    C16 H18 F3 N3 O3

RESIDUE   K88     47
CONECT      CAC    4 NAA HAC1 HAC2 HAC3
CONECT      NAA    3 CAC  CAD  SAB
CONECT      CAD    4 NAA HAD1 HAD2 HAD3
CONECT      SAB    4 NAA  OAE  OAF  CAG
CONECT      OAE    1 SAB
CONECT      OAF    1 SAB
CONECT      CAG    3 SAB  CAH  CAL
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  CAM
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAI  CAK  NAO
CONECT      NAO    3 CAJ  CAN  HAO
CONECT      CAN    3 NAO  OAZ  CAM
CONECT      OAZ    1 CAN
CONECT      CAM    3 CAI  CAN  CAP
CONECT      CAP    3 CAM  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  NAU
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAV  CAT
CONECT      CAV    4 CAS  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAT HAY1 HAY2
CONECT      CAT    3 CAS  CAY  NAU
CONECT      NAU    3 CAQ  CAT  HAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAO    1 NAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAU    1 NAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
END   
HET    K88             47
HETNAM     K88 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-
HETNAM   2 K88 2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE
FORMUL      K88    C19 H21 N3 O3 S1

RESIDUE   K8A     16
CONECT      C1     3 N3   N5   C6
CONECT      N2     3 N3   N4   H1
CONECT      N3     2 C1   N2
CONECT      N4     2 N2   N5
CONECT      N5     2 C1   N4
CONECT      C6     3 C1   C8   C9
CONECT      N7     2 C9   C12
CONECT      C8     3 C6   C10  H2
CONECT      C9     3 C6   N7   H3
CONECT      C10    3 C8   BR1  C12
CONECT      BR1    1 C10
CONECT      C12    3 N7   C10  H4
CONECT      H1     1 N2
CONECT      H2     1 C8
CONECT      H3     1 C9
CONECT      H4     1 C12
END   
HET    K8A             16
HETNAM     K8A 3-bromo-5-(2H-tetrazol-5-yl)pyridine
FORMUL      K8A    C6 H4 Br1 N5

RESIDUE   K8X     15
CONECT      C1     3 C2   C6   I13
CONECT      C2     3 C1   C3   N21
CONECT      C3     3 C2   C4   N25
CONECT      C4     3 C3   C5   I19
CONECT      C5     3 C4   C6   I17
CONECT      C6     3 C1   C5   I15
CONECT      I13    1 C1
CONECT      I15    1 C6
CONECT      I17    1 C5
CONECT      I19    1 C4
CONECT      N21    3 C2   C23 HN21
CONECT      C23    3 N21  N25  H23
CONECT      N25    2 C3   C23
CONECT      H23    1 C23
CONECT     HN21    1 N21
END   
HET    K8X             15
HETNAM     K8X 4,5,6,7-tetraiodo-1H-benzimidazole
FORMUL      K8X    C7 H2 I4 N2

RESIDUE   K91     29
CONECT      C1     3 C2   C6   O19
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12 CL18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C8   C12  N14
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT     CL18    1 C11
CONECT      O19    2 C1  HO19
CONECT     CL20    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO19    1 O19
END   
HET    K91             29
HETNAM     K91 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
FORMUL      K91    C15 H9 Cl2 N1 O2

RESIDUE   K95     93
CONECT      CBH    3 CAX  OAD  N
CONECT      CAX    4 CBH  CBL  HAX HAXA
CONECT      CBL    3 CAX  CAR  CAS
CONECT      CAR    3 CBL  CAL  HAR
CONECT      CAL    3 CAR  CAJ  HAL
CONECT      CAJ    3 CAL  CAM  HAJ
CONECT      CAM    3 CAJ  CAS  HAM
CONECT      CAS    3 CBL  CAM  HAS
CONECT      OAD    1 CBH
CONECT      N      3 CBH  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SBF  HB   HBA
CONECT      SBF    2 CB   CAA
CONECT      CAA    4 SBF  HAA HAAA HAAB
CONECT      C      3 CA   O    NBD
CONECT      O      1 C
CONECT      CBK    3 OAG  CBR  NBV
CONECT      NBD    3 C    CBS HNBD
CONECT      OAG    1 CBK
CONECT      CBR    4 CBK  CBS  OAI  HBR
CONECT      CBM    3 CBB  CAU  CAT
CONECT      CBB    4 CBM  CBS  HBB HBBA
CONECT      CAK    3 CAO  CAN  HAK
CONECT      CBS    4 NBD  CBR  CBB  HBS
CONECT      OAI    2 CBR HOAI
CONECT      CAU    3 CBM  CAO  HAU
CONECT      CAT    3 CBM  CAN  HAT
CONECT      CAO    3 CAK  CAU  HAO
CONECT      CAN    3 CAK  CAT  HAN
CONECT      CBJ    3 OAF  CBU  NBE
CONECT      NBV    3 CBK  CBU  CAZ
CONECT      OAF    1 CBJ
CONECT      CBU    4 CBJ  NBV  CBW  HBU
CONECT      CBW    4 CBU  CAC  CAB  SBG
CONECT      CAZ    4 NBV  SBG  HAZ HAZA
CONECT      CAC    4 CBW  HAC HACA HACB
CONECT      CAB    4 CBW  HAB HABA HABB
CONECT      SBG    2 CBW  CAZ
CONECT      NBE    3 CBJ  CBT HNBE
CONECT      OAH    2 CBP HOAH
CONECT      CBT    4 NBE  CBO  CBP  HBT
CONECT      CBO    3 CBT  CAW  CBN
CONECT      CAW    3 CBO  CAQ  HAW
CONECT      CAQ    3 CAW  CAP  HAQ
CONECT      CBP    4 OAH  CBT  CBA  HBP
CONECT      CBN    3 CBO  CAV  CBA
CONECT      CAV    3 CBN  CAP  HAV
CONECT      CAP    3 CAQ  CAV  HAP
CONECT      CBA    4 CBP  CBN HBAA HBAB
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAS    1 CAS
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNBD    1 NBD
CONECT      HBR    1 CBR
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAK    1 CAK
CONECT      HBS    1 CBS
CONECT     HOAI    1 OAI
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HBU    1 CBU
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNBE    1 NBE
CONECT     HOAH    1 OAH
CONECT      HBT    1 CBT
CONECT      HAW    1 CAW
CONECT      HAQ    1 CAQ
CONECT      HBP    1 CBP
CONECT      HAV    1 CAV
CONECT      HAP    1 CAP
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
END   
HET    K95             93
HETSYN     K95 KNI-10395
HETNAM     K95 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-
HETNAM   2 K95 [(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cyst
HETNAM   3 K95 einyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazol
HETNAM   4 K95 idine-4-carboxamide
FORMUL      K95    C37 H44 N4 O6 S2

RESIDUE   K99     33
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   C3   O6   F2
CONECT      C3     4 C2   F1   C4   H3
CONECT      F1     1 C3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C5   C7   H6
CONECT      C5     4 C4   C6   O5   H5
CONECT      O5     2 C5   HB
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HC
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 C8   O9  H91C H92C
CONECT      O9     2 C9   H9
CONECT      F2     1 C2
CONECT      H1B    1 O1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HB     1 O5
CONECT      HC     1 O7
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H9     1 O9
END   
HET    K99             33
HETNAM     K99 (2R,3R,4R,5R,6S)-2,3-DIFLUORO-4,5-DIHYDROXY-6-[(1R,2R)-
HETNAM   2 K99 1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
FORMUL      K99    C9 H14 F2 O8

RESIDUE   K9H     58
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    2 PAZ HOAB
CONECT      OAC    2 PBA HOAC
CONECT      OAD    2 PAZ HOAD
CONECT      OAE    1 PAZ
CONECT      OAF    1 PBA
CONECT      OAG    2 PBA HOAG
CONECT      CAH    3 NAU  CAW  HAH
CONECT      CAI    3 NAU  CAX  HAI
CONECT      CAJ    3 CAW  CAX  HAJ
CONECT      CAK    4 CAA  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  OAV  HAS HASA
CONECT      CAT    4 CAW  CAY  HAT HATA
CONECT      NAU    2 CAH  CAI
CONECT      OAV    2 CAS  CAX
CONECT      CAW    3 CAH  CAJ  CAT
CONECT      CAX    3 CAI  CAJ  OAV
CONECT      CAY    4 CAT  PAZ  PBA  HAY
CONECT      PAZ    4 OAB  OAD  OAE  CAY
CONECT      PBA    4 OAC  OAF  OAG  CAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
xxCONECT     HOAG    1 OAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAY    1 CAY
END   
HET    K9H             58
HETNAM     K9H {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosph
HETNAM   2 K9H onic acid)
FORMUL      K9H    C17 H31 N1 O7 P2

RESIDUE   K9S     20
CONECT      C1     3 S2   C5   H1
CONECT      N1     3 C10 H11N H12N
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   C10
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C10    4 N1   C5  H101 H102
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H1     1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    K9S             20
HETNAM     K9S 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE
FORMUL      K9S    C9 H9 N1 S1

RESIDUE   K9Y     63
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N8
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   N6   N36
CONECT      N6     2 C1   C5
CONECT      N7     2 C4   C9
CONECT      N8     3 C3   C9   C14
CONECT      C9     3 N7   N8   H2
CONECT      C10    3 C11  C15  H3
CONECT      C11    3 C10  C12  N32
CONECT      C12    3 C11  C13  H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 N8   C13  C15
CONECT      C15    3 C10  C14  H6
CONECT      N16    3 C17  N20  C22
CONECT      C17    3 N16  C18  N29
CONECT      C18    3 C17  C19  H7
CONECT      C19    3 C18  N20  C21
CONECT      N20    2 N16  C19
CONECT      C21    4 C19  C33  C34  C35
CONECT      C22    3 N16  C23  C27
CONECT      C23    3 C22  C24  H8
CONECT      C24    3 C23  C25  H9
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H10
CONECT      C27    3 C22  C26  H11
CONECT      C28    4 C25  H12  H13  H14
CONECT      N29    3 C17  C30  H15
CONECT      C30    3 N29  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C11  C30  H16
CONECT      C33    4 C21  H17  H18  H19
CONECT      C34    4 C21  H20  H21  H22
CONECT      C35    4 C21  H23  H24  H25
CONECT      N36    3 C5   H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C9
CONECT      H3     1 C10
CONECT      H4     1 C12
CONECT      H5     1 C13
CONECT      H6     1 C15
CONECT      H7     1 C18
CONECT      H8     1 C23
CONECT      H9     1 C24
CONECT      H10    1 C26
CONECT      H11    1 C27
CONECT      H12    1 C28
CONECT      H13    1 C28
CONECT      H14    1 C28
CONECT      H15    1 N29
CONECT      H16    1 N32
CONECT      H17    1 C33
CONECT      H18    1 C33
CONECT      H19    1 C33
CONECT      H20    1 C34
CONECT      H21    1 C34
CONECT      H22    1 C34
CONECT      H23    1 C35
CONECT      H24    1 C35
CONECT      H25    1 C35
CONECT      H26    1 N36
CONECT      H27    1 N36
END   
HET    K9Y             63
HETNAM     K9Y 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(
HETNAM   2 K9Y 4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      K9Y    C26 H27 N9 O1

RESIDUE   KA5     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N14
CONECT      C10    3 C5   C9  CL13
CONECT      N11    3 C2  HN11 HN1A
CONECT      N12    3 C4  HN12 HN1B
CONECT     CL13    1 C10
CONECT      N14    3 C9   C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      O24    2 C18  C25
CONECT      C25    4 O24  H25 H25A H25B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    KA5             43
HETNAM     KA5 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-tr
HETNAM   2 KA5 iamine
FORMUL      KA5    C17 H18 Cl1 N5 O2

RESIDUE   KAA     58
CONECT      NZ     3 CE  HNZ1 HNZ2
CONECT      CE     4 NZ   CD   HE1  HE2
CONECT      CD     4 CE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    N8
CONECT      O      1 C
CONECT      N8     3 C    S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    KAA             58
HETSYN     KAA 5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE
HETNAM     KAA 5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE
FORMUL      KAA    C16 H26 N8 O7 S1

RESIDUE   KAB    142
CONECT      O5     2 C7   HO2
CONECT      C7     4 O5   C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C36  C4   H5
CONECT      C36    4 C5  H361 H362 H363
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C48
CONECT      C48    4 O3   N1   O4   H48
CONECT      N1     3 C48 HN11 HN12
CONECT      O4     2 C48  HO1
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C24
CONECT      C8     4 C7   C37  C9   H8
CONECT      C37    4 C8  H371 H372 H373
CONECT      C9     4 C8   O6   C10  H9
CONECT      O6     2 C9   C47
CONECT      C47    4 O6  H471 H472 H473
CONECT      C10    3 C9   C11  N2
CONECT      C11    3 C10  O7  H111
CONECT      O7     2 C11  C12
CONECT      N2     2 C10  C12
CONECT      C12    3 O7   N2   C13
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  O8   H14
CONECT      O8     2 C14  C15
CONECT      N3     2 C13  C15
CONECT      C15    3 O8   N3   C16
CONECT      C16    3 C15  N4   C17
CONECT      N4     2 C16  C18
CONECT      C17    3 C16  O9   H17
CONECT      O9     2 C17  C18
CONECT      C18    3 N4   O9   C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  O10  C23  H22
CONECT      O10    2 C22  C46
CONECT      C46    4 O10 H461 H462 H463
CONECT      C23    4 C22  C38  C24  H23
CONECT      C38    4 C23 H381 H382 H383
CONECT      C24    4 O2   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O11  C27  H26
CONECT      O11    2 C26  C45
CONECT      C45    4 O11 H451 H452 H453
CONECT      C27    4 C26  C39  C28  H27
CONECT      C39    4 C27 H391 H392 H393
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O12  C31
CONECT      O12    1 C30
CONECT      C31    4 C30  C40  C32  H31
CONECT      C40    4 C31 H401 H402 H403
CONECT      C32    4 C31  O13  C33  H32
CONECT      O13    2 C32  C44
CONECT      C44    4 O13 H441 H442 H443
CONECT      C33    4 C32  C41  C34  H33
CONECT      C41    4 C33 H411 H412 H413
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N5   H35
CONECT      N5     3 C35  C43  C42
CONECT      C43    4 N5  H431 H432 H433
CONECT      C42    4 N5   O14 H421 H422
CONECT      O14    2 C42  HO3
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H48    1 C48
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H8     1 C8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H9     1 C9
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H111    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H23    1 C23
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H27    1 C27
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H32    1 C32
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H33    1 C33
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HO1    1 O4
CONECT      HO2    1 O5
CONECT      HO3    1 O14
END   
HET    KAB            142
HETNAM     KAB KABIRAMIDE C
FORMUL      KAB    C48 H75 N5 O14

RESIDUE   KAF     66
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N      3 CA   CBC  HN
CONECT      CBC    3 N    OAA  CAV
CONECT      OAA    1 CBC
CONECT      CAV    4 CBC  CAW  HAV HAVA
CONECT      CAW    4 CAV  CBM  HAW HAWA
CONECT      CBM    4 CAW  OAE  OAF  CBL
CONECT      OAE    2 CBM HOAE
CONECT      OAF    2 CBM HOAF
CONECT      CBL    4 CBM  CAX  NBA  HBL
CONECT      CAX    4 CBL  CBF  HAX HAXA
CONECT      CBF    3 CAX  CAO  CAP
CONECT      CAO    3 CBF  CAI  HAO
CONECT      CAI    3 CAO  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAP  HAJ
CONECT      CAP    3 CBF  CAJ  HAP
CONECT      NBA    3 CBL  CBE HNBA
CONECT      CBE    3 NBA  OAC  CBG
CONECT      OAC    1 CBE
CONECT      CBG    3 CBE  CAR  CAQ
CONECT      CAR    3 CBG  CAL  HAR
CONECT      CAL    3 CAR  CAH  HAL
CONECT      CAH    3 CAL  CAK  HAH
CONECT      CAK    3 CAH  CAQ  HAK
CONECT      CAQ    3 CBG  CAK  HAQ
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HBL    1 CBL
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HNBA    1 NBA
CONECT      HAR    1 CAR
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
END   
HET    KAF             66
HETNAM     KAF N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino
HETNAM   2 KAF ]hexanoyl}-L-phenylalanine
FORMUL      KAF    C28 H30 N2 O6

RESIDUE   KAG     48
CONECT      OP3    2 P    HO1
CONECT      OP1    2 P    HO2
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1' H2''  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N3   N1   N2
CONECT      N2     3 C2   C1A  H2
CONECT      C1A    4 N2   C1M  C2B  H1A
CONECT      C1M    4 C1A  H1M  H2M  H3M
CONECT      C2B    4 C1A  C3G  H2B  H1B
CONECT      C3G    3 C2B  O2G  H3G
CONECT      O2G    1 C3G
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H1A    1 C1A
CONECT      H1M    1 C1M
CONECT      H2M    1 C1M
CONECT      H3M    1 C1M
CONECT      H2B    1 C2B
CONECT      H1B    1 C2B
CONECT      H3G    1 C3G
xxCONECT      HO1    1 OP3
xxCONECT      HO2    1 OP1
CONECT      HO3    1 O3'
END   
HET    KAG             48
HETNAM     KAG 2'-DEOXY-N-[(1S)-1-METHYL-3-OXOPROPYL]GUANOSINE 5'-PHOS
HETNAM   2 KAG PHATE
FORMUL      KAG    C14 H20 N5 O8 P1

RESIDUE   KAH     23
CONECT      C4     4 C5   C3   OXT  H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     4 C5   HC1  HC2  HC3
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   OH1
CONECT      O1     2 C1   H1
CONECT      OH1    1 C1
CONECT      OXT    2 C4   HXT
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HC1    1 C6
CONECT      HC2    1 C6
CONECT      HC3    1 C6
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
END   
HET    KAH             23
HETSYN     KAH 4-KETO-5-AMINO-HEXANOIC ACID
HETNAM     KAH 5-AMINO-4-HYDROXYHEXANOIC ACID
FORMUL      KAH    C6 H13 N1 O3

RESIDUE   KAI     30
CONECT      N      3 CD   CA   HN1
CONECT      CD     4 N    CG   HD1  HD2
CONECT      CD1    3 CG2 HD11 HD12
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CB1  CG   HB
CONECT      CB1    4 CB   CG1 HB11 HB12
CONECT      CG     4 CD   CB   CG2  HG
CONECT      CG1    3 CB1  OD1  OD2
CONECT      CG2    3 CD1  CD2  CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OD1    2 CG1 HOD1
CONECT      OD2    1 CG1
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG     1 CG
CONECT     HOD1    1 OD1
CONECT      HXT    1 OXT
END   
HET    KAI             30
HETSYN     KAI KAINATE
HETNAM     KAI 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE
FORMUL      KAI    C10 H15 N1 O4

RESIDUE   KAM     55
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  HA21 HA22 HA23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N9C H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   HC6
CONECT      C5A    4 C5   OP4 HA51 HA52
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N9C    3 C4A  C8C HNC9
CONECT      C9C    4 C8C HC91 HC92 HC93
CONECT      C8C    4 N9C  C9C  C7C  HC8
CONECT      C7C    3 C8C  O7C  C6C
CONECT      O7C    1 C7C
CONECT      C6C    4 C7C  C5C HC61 HC62
CONECT      C5C    4 C6C  C4C HC51 HC52
CONECT      C4C    4 C5C  C3C HC41 HC42
CONECT      C3C    4 C4C  C2C HC31 HC32
CONECT      C2C    4 C3C  C1C HC21 HC22
CONECT      C1C    3 C2C  O1C  O2C
CONECT      O1C    2 C1C HOC1
CONECT      O2C    1 C1C
CONECT     HA21    1 C2A
CONECT     HA22    1 C2A
CONECT     HA23    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HC6    1 C6
CONECT     HA51    1 C5A
CONECT     HA52    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HNC9    1 N9C
CONECT     HC91    1 C9C
CONECT     HC92    1 C9C
CONECT     HC93    1 C9C
CONECT      HC8    1 C8C
CONECT     HC61    1 C6C
CONECT     HC62    1 C6C
CONECT     HC51    1 C5C
CONECT     HC52    1 C5C
CONECT     HC41    1 C4C
CONECT     HC42    1 C4C
CONECT     HC31    1 C3C
CONECT     HC32    1 C3C
CONECT     HC21    1 C2C
CONECT     HC22    1 C2C
CONECT     HOC1    1 O1C
END   
HET    KAM             55
HETSYN     KAM N-PYRIDOXYL-7-KETO-8-AMINOPELARGONIC ACID-5'-MONOPHOSPH
HETSYN   2 KAM ATE
HETNAM     KAM N-[7-KETO-8-AMINOPELARGONIC ACID]-[3-HYDROXY-2-METHYL-5
HETNAM   2 KAM -PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
FORMUL      KAM    C17 H27 N2 O8 P1

RESIDUE   KAN     69
CONECT      C1     4 C2   O5   O9   H1
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O8   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N1   H61  H62
CONECT      C7     4 C8   C12  N3   H7
CONECT      C8     4 C7   C9   O11  H8
CONECT      C9     4 C8   C10  O10  H9
CONECT      C10    4 C9   C11  O9   H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C14  O11  O12  H13
CONECT      C14    4 C13  C15  O13  H14
CONECT      C15    4 C14  C16  N4   H15
CONECT      C16    4 C15  C17  O14  H16
CONECT      C17    4 C16  C18  O12  H17
CONECT      C18    4 C17  O15 H181 H182
CONECT      N1     3 C6  HN11 HN12
CONECT      N2     3 C11 HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      N4     3 C15 HN41 HN42
CONECT      O5     2 C1   C5
CONECT      O6     2 C2   HO6
CONECT      O7     2 C3   HO7
CONECT      O8     2 C4   HO8
CONECT      O9     2 C1   C10
CONECT      O10    2 C9   HO1
CONECT      O11    2 C8   C13
CONECT      O12    2 C13  C17
CONECT      O13    2 C14  HO3
CONECT      O14    2 C16  HO4
CONECT      O15    2 C18  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO1    1 O10
CONECT      HO3    1 O13
CONECT      HO4    1 O14
CONECT      HO5    1 O15
END   
HET    KAN             69
HETNAM     KAN KANAMYCIN A
FORMUL      KAN    C18 H36 N4 O11

RESIDUE   KAO     59
CONECT      N1     3 C2   N5   C12
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 N1   C4
CONECT      N6     3 C2   C7   H2
CONECT      C7     3 N6   O19  N20
CONECT      C8     4 C4   C9   C10  C11
CONECT      C9     4 C8   H3   H4   H5
CONECT      C10    4 C8   H6   H7   H8
CONECT      C11    4 C8   H9   H10  H11
CONECT      C12    3 N1   C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C12  C16  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      O19    1 C7
CONECT      N20    3 C7   C21  H19
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H20
CONECT      C23    3 C22  C24  H21
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H22
CONECT      C26    3 C21  C25  H23
CONECT      C27    3 C24  C28  C32
CONECT      C28    3 C27  C29  H24
CONECT      C29    3 C28  C30  H25
CONECT      C30    3 C29  N31  H26
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  H27
CONECT      H1     1 C3
CONECT      H2     1 N6
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 N20
CONECT      H20    1 C22
CONECT      H21    1 C23
CONECT      H22    1 C25
CONECT      H23    1 C26
CONECT      H24    1 C28
CONECT      H25    1 C29
CONECT      H26    1 C30
CONECT      H27    1 C32
END   
HET    KAO             59
HETNAM     KAO 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 KAO 4-(pyridin-3-yl)phenyl]urea
FORMUL      KAO    C26 H27 N5 O1

RESIDUE   KAP     30
CONECT      CA     4 C    CB   HA2  HA1
CONECT      C      3 CA   OI1  OI2
CONECT      OI1    2 C    HO1
CONECT      OI2    1 C
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     4 CG   CE   HD2  HD1
CONECT      CE     4 CD   CZ   HE2  HE1
CONECT      CZ     3 CE   CH   O
CONECT      CH     4 CZ   CS   N    HH
CONECT      CS     4 CH   HS3  HS2  HS1
CONECT      O      1 CZ
CONECT      N      3 CH   H1   H2
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      HO1    1 OI1
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HH     1 CH
CONECT      HS3    1 CS
CONECT      HS2    1 CS
CONECT      HS1    1 CS
CONECT      H1     1 N
CONECT      H2     1 N
END   
HET    KAP             30
HETNAM     KAP 7-KETO-8-AMINOPELARGONIC ACID
FORMUL      KAP    C9 H17 N1 O3

RESIDUE   KAR    115
CONECT      O1     1 C11
CONECT      C11    3 O1   O2   C10
CONECT      O2     2 C11  C9
CONECT      C9     4 O2   H91  H92  H93
CONECT      C10    4 C11  C12  C13  C8
CONECT      C12    3 C10  C14  C18
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C18    3 C12  O19  C17
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  N24
CONECT      N24    3 C16  C25  C22
CONECT      C25    4 N24 H251 H252 H253
CONECT      C22    4 N24  C21  C26  H22
CONECT      C21    4 C15  C22  C23  C27
CONECT      C23    4 C21  C31 H231 H232
CONECT      C27    4 C21  N30  C29  H27
CONECT      N30    3 C27  C34  C31
CONECT      C34    4 N30  C33 H341 H342
CONECT      C31    4 C23  N30 H311 H312
CONECT      C29    4 C27  C32  C35  C28
CONECT      C32    3 C29  C33  H32
CONECT      C33    3 C34  C32  H33
CONECT      C35    4 C29  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      C26    4 C22  C83  C28  O61
CONECT      C83    3 C26  O4   N85
CONECT      O4     1 C83
CONECT      C28    4 C29  C26 H281 H282
CONECT      O61    2 C26  C24
CONECT      C24    3 O61  O3   N85
CONECT      O3     1 C24
CONECT      N85    3 C83  C24  C19
CONECT      C19    4 N85  C30 H191 H192
CONECT      C30    4 C19  CL1 H301 H302
CONECT      CL1    1 C30
CONECT      C13    4 C10  C41 H131 H132
CONECT      C41    4 C13  C91  C92  H41
CONECT      C91    4 C41  N48 H911 H912
CONECT      C92    4 C41  C46 H921 H922
CONECT      C46    4 C92  O10  C94  C95
CONECT      O10    2 C46  H10
CONECT      C94    4 C46  C45 H941 H942
CONECT      C45    4 C94 H451 H452 H453
CONECT      C95    4 C46  N48 H951 H952
CONECT      N48    3 C91  C95  C90
CONECT      C90    4 N48  C89 H901 H902
CONECT      C89    4 C90  C7  H891 H892
CONECT      C7     3 C89  C3   C8
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   N9
CONECT      C5     3 C4   C6   H5
CONECT      N9     3 C4   C8   HN9
CONECT      C8     3 C10  C7   N9
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H27    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H41    1 C41
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H10    1 O10
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H891    1 C89
CONECT     H892    1 C89
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    KAR            115
HETNAM     KAR 3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDI
HETNAM   2 KAR NO-4-DEACETOXY-VINBLASTINE
FORMUL      KAR    C46 H56 Cl1 N5 O7

RESIDUE   KAW     70
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H31
CONECT      N      3 CA   CBC  HN
CONECT      CBC    3 N    OAA  CAV
CONECT      OAA    1 CBC
CONECT      CAV    4 CBC  CAW  HAV HAVA
CONECT      CAW    4 CAV  CBM  HAW HAWA
CONECT      CBM    4 CAW  OAE  OAF  CBL
CONECT      OAE    2 CBM  H30
CONECT      OAF    2 CBM  H29
CONECT      CBL    4 CBM  CAX  NBA  HBL
CONECT      CAX    4 CBL  CBF  HAX HAXA
CONECT      CBF    3 CAX  CAO  CAP
CONECT      CAO    3 CBF  CAI  HAO
CONECT      CAI    3 CAO  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAP  HAJ
CONECT      CAP    3 CBF  CAJ  HAP
CONECT      NBA    3 CBL  CBE HNBA
CONECT      CBE    3 NBA  OAC  CBG
CONECT      OAC    1 CBE
CONECT      CBG    3 CBE  CAQ  CAR
CONECT      CAQ    3 CBG  CAK  HAQ
CONECT      CAK    3 CAQ  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAR    3 CBG  CAL  HAR
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBL    1 CBL
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAO    1 CAO
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HNBA    1 NBA
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT      H29    1 OAF
CONECT      H30    1 OAE
CONECT      H31    1 O
END   
HET    KAW             70
HETNAM     KAW N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino
HETNAM   2 KAW ]hexanoyl}-L-tryptophan
FORMUL      KAW    C30 H31 N3 O6

RESIDUE   KB2     63
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      C11    4 C8   N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  C27  C30
CONECT      C14    3 C13  N15  C18
CONECT      N15    2 C14  N16
CONECT      N16    2 N15  N17
CONECT      N17    3 N16  C18  C19
CONECT      C18    3 C14  N17  H18
CONECT      C19    4 N17  C20  C23  H19
CONECT      C20    3 C19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C19  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C13  C28  C29  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C13  H30 H30A H30B
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    KB2             63
HETNAM     KB2 (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)am
HETNAM   2 KB2 ino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
FORMUL      KB2    C24 H33 N5 O1

RESIDUE   KBE     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CB   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    CB   HA   HAA
CONECT      CB     4 N    CA   CG   HB
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   HNZ HNZA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT      HXT    1 OXT
END   
HET    KBE             24
HETSYN     KBE (3S)-3,6-diaminohexanoic acid
HETNAM     KBE beta-lysine
FORMUL      KBE    C6 H14 N2 O2

RESIDUE   KBG     22
CONECT      OAK    2 CAJ HOAK
CONECT      CAJ    4 OAK  CAI  CAD  HAJ
CONECT      CAI    4 CAJ  OAL  CAH  HAI
CONECT      OAL    2 CAI HOAL
CONECT      CAH    3 CAI  OAG  CAB
CONECT      OAG    1 CAH
CONECT      CAB    4 CAH  OAA  OAC  HAB
CONECT      OAA    2 CAB HOAA
CONECT      OAC    2 CAB  CAD
CONECT      CAD    4 CAJ  OAC  CAE  HAD
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE HOAF
CONECT     HOAK    1 OAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HOAL    1 OAL
CONECT      HAB    1 CAB
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HOAF    1 OAF
END   
HET    KBG             22
HETSYN     KBG BETA-D-ARABINO-HEXOPYRANOS-2-ULOSE
HETNAM     KBG 2-KETO-BETA-D-GLUCOSE
FORMUL      KBG    C6 H10 O6

RESIDUE   KBI     55
CONECT      C1     3 N1   N2   N6
CONECT      F1     1 C21
CONECT      N1     2 C1   C4
CONECT      O1     2 C10  HO1
CONECT      C2     3 N2   C3   N3
CONECT      F2     1 C19
CONECT      N2     2 C1   C2
CONECT      O2     2 C14  C15
CONECT      C3     3 C2   C4   N4
CONECT      F3     1 C17
CONECT      N3     3 C2   C5   C13
CONECT      C4     3 N1   C3   H4
CONECT      N4     2 C3   C5
CONECT      C5     3 N3   N4   N5
CONECT      N5     3 C5   C6   HN5
CONECT      C6     3 N5   C17  C21
CONECT      N6     3 C1   C7   HN6
CONECT      C7     4 N6   C8   C12  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 O1   C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C13    4 N3   C14  C16  H13
CONECT      C14    4 O2   C13  H14 H14A
CONECT      C15    4 O2   C16  H15 H15A
CONECT      C16    4 C13  C15  H16 H16A
CONECT      C17    3 F3   C6   C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 F2   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C6   C20
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    KBI             55
HETNAM     KBI trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifl
HETNAM   2 KBI uorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
FORMUL      KBI    C21 H23 F3 N6 O2

RESIDUE   KBM     31
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     3 C7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   O11  C14
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C15
CONECT      C13    3 C12  C18  H13
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C12  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    KBM             31
HETNAM     KBM (4-chlorophenyl)(5-methoxy-1-benzofuran-2-yl)methanone
FORMUL      KBM    C16 H11 Cl1 O3

RESIDUE   KBP     46
CONECT      CAA    3 CAB  OAM  SAO
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  OAN  HAC
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  HAJ HAJA HAJB
CONECT      OAM    1 CAA
CONECT      OAN    2 CAC HOAN
CONECT      SAO    2 CAA  CAP
CONECT      CAP    4 SAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAS HNAR
CONECT      CAS    3 NAR  CAT  OAY
CONECT      CAT    4 CAS  HAT HATA HATB
CONECT      OAY    1 CAS
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HAJB    1 CAJ
CONECT     HOAN    1 OAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
END   
HET    KBP             46
HETSYN     KBP 3-hydroxydecanoyl-N-acetylcysteamine
HETNAM     KBP S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate
FORMUL      KBP    C14 H27 N1 O3 S1

RESIDUE   KBT     49
CONECT      C1     4 C2   C4   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 C1   N5   H4   H4A
CONECT      N5     3 C4   C6   C25
CONECT      C6     3 N5   C7   C18
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    3 C9   C15  H17
CONECT      C18    3 C6   C19  C22
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 C19  H21 H21A H21B
CONECT      C22    3 C18  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    3 N5   N24  O26
CONECT      O26    1 C25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN24    1 N24
END   
HET    KBT             49
HETNAM     KBT 3-{[3-butyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy
HETNAM   2 KBT dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
FORMUL      KBT    C20 H23 N3 O3

RESIDUE   KC6     35
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  O21
CONECT      C03    3 C02  C04  C20
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  H05
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  C08  C20
CONECT      C08    3 C07  C09  N19
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  C17
CONECT      C11    3 C10  N12  O16
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C14 HN15 HN1A
CONECT      O16    1 C11
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C08  C18
CONECT      C20    3 C03  C07  H20
CONECT      O21    2 C02 HO21
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO21    1 O21
END   
HET    KC6             35
HETNAM     KC6 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxyl
HETNAM   2 KC6 ic acid
FORMUL      KC6    C14 H14 N4 O3

RESIDUE   KCP     39
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     3 C4   C6   H5
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9A  O9B
CONECT      O9A    1 C8
CONECT      O9B    2 C8   HO9
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO4    1 O4A
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO9    1 O9B
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    KCP             39
HETSYN     KCP HYDROLYZED CEPHALOTHIN
HETNAM     KCP 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH
HETNAM   2 KCP YL-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      KCP    C14 H16 N2 O5 S2

RESIDUE   KCQ     26
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  NAH  CG
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CAE    4 NAH  CD1 HAE1 HAE2
CONECT      CD1    4 CAE  CG  HD11 HD12
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
END   
HET    KCQ             26
HETNAM     KCQ (3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE
FORMUL      KCQ    C8 H14 N2 O2

RESIDUE   KCS      6
CONECT      SAA    2 CAB HSAA
CONECT      CAB    3 SAA  SAC  SAD
CONECT      SAC    1 CAB
CONECT      SAD    2 CAB HSAD
CONECT     HSAA    1 SAA
CONECT     HSAD    1 SAD
END   
HET    KCS              6
HETSYN     KCS Trithiocarbonic acid
HETNAM     KCS carbonotrithioic acid
FORMUL      KCS    C1 H2 S3

RESIDUE   KCT     40
CONECT      O27    2 C25  H1
CONECT      C25    3 O27  O26  C7
CONECT      O26    1 C25
CONECT      C7     4 C25  N6   C22  H2
CONECT      N6     3 C7   C5   H3
CONECT      C22    3 C7   C21  C23
CONECT      C21    3 C22  C20  C18
CONECT      C20    3 C21  C8   C19
CONECT      C8     3 C20  C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C19  H7
CONECT      C19    3 C20  C11  N12
CONECT      N12    3 C19  C18  H8
CONECT      C18    3 C21  N12  C17
CONECT      C17    3 C18  C16  N13
CONECT      C16    3 C17  C23  C15
CONECT      C23    3 C22  C16  C5
CONECT      C5     3 N6   C23  O24
CONECT      O24    1 C5
CONECT      N13    3 C17  C14  H9
CONECT      C14    3 N13  C15  C1
CONECT      C15    3 C16  C14  C4
CONECT      C1     3 C14  C2   H10
CONECT      C2     3 C1   C3   H11
CONECT      C3     3 C2   C4   H12
CONECT      C4     3 C15  C3   H13
CONECT      H1     1 O27
CONECT      H2     1 C7
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N12
CONECT      H9     1 N13
CONECT      H10    1 C1
CONECT      H11    1 C2
CONECT      H12    1 C3
CONECT      H13    1 C4
END   
HET    KCT             40
HETNAM     KCT (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo
HETNAM   2 KCT [3,4-c]carbazole-5-carboxylic acid
FORMUL      KCT    C21 H13 N3 O3

RESIDUE   KCX     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CX     3 NZ   OQ1  OQ2
CONECT      OXT    2 C    HXT
CONECT      OQ1    1 CX
CONECT      OQ2    2 CX   HQ2
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HXT    1 OXT
CONECT      HQ2    1 OQ2
END   
HET    KCX             27
HETNAM     KCX LYSINE NZ-CARBOXYLIC ACID
FORMUL      KCX    C7 H14 N2 O4

RESIDUE   KD0     35
CONECT      O4P    2 P   HO4P
CONECT      P      4 O4P  O2P  O3P  O1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O1P    2 P    C8
CONECT      C8     4 O1P  C7   H8   H8A
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   HO7
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C1   H3   H3A
CONECT      C1     3 C3   O3   C2
CONECT      O3     1 C1
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   HO2
xxCONECT     HO4P    1 O4P
xxCONECT     HO3P    1 O3P
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO2    1 O2
END   
HET    KD0             35
HETNAM     KD0 3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
FORMUL      KD0    C8 H15 O11 P1

RESIDUE   KD1    111
CONECT      C1     3 O1   C2   O3
CONECT      N1     3 C26  HN1 HN1A
CONECT      O1     2 C1   HO1
CONECT      P1     4 O25  O27  O28  O29
CONECT      C2     4 C1   C3   O6   O7
CONECT      O2     2 C4   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C1
CONECT      C4     4 O2   C3   C5   H4
CONECT      O4     2 C7   HO4
CONECT      C5     4 C4   C6   O8   H5
CONECT      O5     2 C8   HO5
CONECT      C6     4 C5   C7   O7   H6
CONECT      O6     2 C2   C16
CONECT      C7     4 O4   C6   C8   H7
CONECT      O7     2 C2   C6
CONECT      C8     4 O5   C7   H8   H8A
CONECT      O8     2 C5   HO8
CONECT      C9     3 O9   C10  O11
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   C11  O13  O14
CONECT      O10    2 C12 HO10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    1 C9
CONECT      C12    4 O10  C11  C13  H12
CONECT      O12    2 C15 HO12
CONECT      C13    4 C12  C14  O15  H13
CONECT      O13    2 C10  C20
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C10  C14
CONECT      C15    4 O12  C14  C16  H15
CONECT      O15    2 C13 HO15
CONECT      C16    4 O6   C15  H16 H16A
CONECT      O16    1 C17
CONECT      C17    3 O16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    4 C17  C19  O20  O21
CONECT      O18    2 C23 HO18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O19    2 C24 HO19
CONECT      C20    4 O13  C19  C21  H20
CONECT      O20    2 C18  C30
CONECT      C21    4 C20  C22  O22  H21
CONECT      O21    2 C18  C22
CONECT      C22    4 C21  O21  C23  H22
CONECT      O22    2 C21 HO22
CONECT      C23    4 O18  C22  C24  H23
CONECT      O23    2 C25 HO23
CONECT      C24    4 O19  C23  H24 H24A
CONECT      O24    2 C27 HO24
CONECT      C25    4 O23  C26  O26  H25
CONECT      O25    2 P1   C28
CONECT      C26    4 N1   C25  C27  H26
CONECT      O26    2 C25  C29
CONECT      C27    4 O24  C26  C28  H27
CONECT      O27    1 P1
CONECT      C28    4 O25  C27  C29  H28
CONECT      O28    2 P1  HO28
CONECT      C29    4 O26  C28  C30  H29
CONECT      O29    2 P1  HO29
CONECT      C30    4 O20  C29  H30 H30A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO17    1 O17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO24    1 O24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
xxCONECT     HO28    1 O28
CONECT      H29    1 C29
xxCONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    KD1            111
HETNAM     KD1 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl-(2->8)-3-deo
HETNAM   2 KD1 xy-alpha-D-manno-oct-2-ulopyranonosyl-(2->4)-3-deoxy-al
HETNAM   3 KD1 pha-D-manno-oct-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy
HETNAM   4 KD1 -4-O-phosphono-beta-D-glucopyranose
FORMUL      KD1    C30 H50 N1 O29 P1

RESIDUE   KD5     27
CONECT      O5     2 C5   H1
CONECT      C4     4 C5   O7   H2   C3
CONECT      C5     4 O5   C4   C6   H4
CONECT      C6     4 C5   O6   C7   H5
CONECT      O6     2 C6   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C4   C7
CONECT      O8     2 C8   H8
CONECT      C8     4 C7   O8   H9   H10
CONECT      H1     1 O5
CONECT      H2     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 O6
CONECT      H7     1 C7
CONECT      H8     1 O8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      C3     4 C4   C2   H3   H11
CONECT      C2     3 C3   C1   O2
CONECT      C1     3 C2   OH   O1
CONECT      O2     1 C2
CONECT      OH     2 C1   H17
CONECT      O1     1 C1
CONECT      H3     1 C3
CONECT      H11    1 C3
CONECT      H17    1 OH
END   
HET    KD5             27
HETNAM     KD5 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
FORMUL      KD5    C8 H12 O7

RESIDUE   KDA     37
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3   O6   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      O2     2 C2   C9
CONECT      C9     4 O2   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10 H111 H112
CONECT      H1A    1 O1A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    KDA             37
HETNAM     KDA (3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-ALLYL
FORMUL      KDA    C11 H18 O8

RESIDUE   KDB     26
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C1   C3   O6
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    1 C1
CONECT      O1A    2 C1  HO1A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      HO2    1 O2
CONECT     HO1A    1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
END   
HET    KDB             26
HETSYN     KDB 3,4-dehydro-3,4,5-trideoxy-alpha-D-manno-oct-2-ulosonic
HETSYN   2 KDB  acid
HETNAM     KDB 3,4,5-trideoxy-alpha-D-erythro-oct-3-en-2-ulopyranosoni
HETNAM   2 KDB c acid
FORMUL      KDB    C8 H12 O6

RESIDUE   KDD     26
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1  HO1B
CONECT      C2     3 C1   O6   C3
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C5   C3   O61  H4
CONECT     HO1B    1 O1B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H3     1 C3
CONECT      O61    2 C4   H12
CONECT      H4     1 C4
CONECT      H12    1 O61
END   
HET    KDD             26
HETSYN     KDD 5-deoxy-4-epi-2,3-dehydro-alpha-D-manno-oct-2-ulosonic 
HETSYN   2 KDD acid
HETNAM     KDD 2,6-anhydro-3,5-dideoxy-D-ribo-oct-2-enonic acid
FORMUL      KDD    C8 H12 O6

RESIDUE   KDE     37
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1   H18
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   C9
CONECT      C9     4 O2   C10  H9   H9A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H11A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H18    1 O1B
END   
HET    KDE             37
HETSYN     KDE ALPHA-7-EPI-(3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID)-2-O-A
HETSYN   2 KDE LLYL
HETNAM     KDE prop-2-en-1-yl 3-deoxy-beta-L-gulo-oct-2-ulopyranosidon
HETNAM   2 KDE ic acid
FORMUL      KDE    C11 H18 O8

RESIDUE   KDF     22
CONECT      O1B    2 C1   H1B
CONECT      C1     4 O1B  C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C5
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      O5     2 C5   H5
CONECT      C6     3 O6A  C5   O6B
CONECT      O6A    2 C6   H6A
CONECT      C5     4 O2   C4   O5   C6
CONECT      O6B    1 C6
CONECT      H1B    1 O1B
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 O5
CONECT      H6A    1 O6A
END   
HET    KDF             22
HETNAM     KDF 3-deoxy-alpha-D-erythro-hex-2-ulofuranosonic acid
FORMUL      KDF    C6 H10 O6

RESIDUE   KDG     22
CONECT      O1B    2 C1   H1B
CONECT      C1     4 O1B  C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      H1B    1 O1B
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H6A    1 O6A
END   
HET    KDG             22
HETNAM     KDG 2-KETO-3-DEOXYGLUCONATE
FORMUL      KDG    C6 H10 O6

RESIDUE   KDH     51
CONECT      O1     2 C3   HO1
CONECT      C3     3 O1   C6   C4
CONECT      C6     3 C3   O7   C9
CONECT      O7     2 C6   HO7
CONECT      C9     3 C6   O10  C12
CONECT      O10    2 C9  HO10
CONECT      C12    3 C9   C14  H12
CONECT      C14    3 C12  C15  C4
CONECT      C15    4 C14  C33  O01  H15
CONECT      C20    3 C21  C31  O01
CONECT      C21    3 C20  C24  H21
CONECT      C24    3 C21  C26  O02
CONECT      C26    3 C24  C29  H26
CONECT      C29    3 C26  C31  O03
CONECT      C31    3 C20  C29  C01
CONECT      C33    4 C15  C01  O35  H33
CONECT      C36    3 C38  O35  O37
CONECT      C38    3 C36  C39  C41
CONECT      C39    3 C38  C49  H39
CONECT      C41    3 C38  C43  H41
CONECT      C01    4 C31  C33  H01 H01A
CONECT      O01    2 C15  C20
CONECT      O02    2 C24 HO02
CONECT      O03    2 C29 HO03
CONECT      C4     3 C3   C14  H4
CONECT      O35    2 C33  C36
CONECT      O37    1 C36
CONECT      C43    3 C41  O44  C46
CONECT      O44    2 C43 HO44
CONECT      C46    3 C43  O47  C49
CONECT      O47    2 C46 HO47
CONECT      C49    3 C39  C46  O50
CONECT      O50    2 C49 HO50
CONECT      HO1    1 O1
CONECT      H21    1 C21
CONECT      H33    1 C33
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     HO03    1 O03
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT     HO02    1 O02
CONECT     HO44    1 O44
CONECT     HO47    1 O47
CONECT     HO50    1 O50
END   
HET    KDH             51
HETSYN     KDH (-)-Epigallocatechin-3-gallate, EGCG
HETNAM     KDH (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-di
HETNAM   2 KDH hydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
FORMUL      KDH    C22 H18 O11

RESIDUE   KDI     59
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C4
CONECT      C3     4 N2   C6  H31C H32C
CONECT      C4     4 N2   C5  H41C H42C
CONECT      C5     4 C4   N6  H51C H52C
CONECT      N6     3 C5   S7   C6
CONECT      S7     4 N6   O8   O9   C10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      C10    3 S7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  C17  N21
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  N31
CONECT      C20    3 C19  N21  C22
CONECT      N21    2 C16  C20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  H24
CONECT      C25    4 N24  C30 H251 H252
CONECT      C27    4 O29 H271 H272 H273
CONECT      C30    4 C25  C28 H301 H302
CONECT      N31    3 C19 H311 H312
CONECT      C6     4 C3   N6  H61C H62C
CONECT      C28    4 C30  O29 H281 H282
CONECT      O29    2 C27  C28
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H24    1 N24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    KDI             59
HETNAM     KDI 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-
HETNAM   2 KDI YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE
FORMUL      KDI    C20 H28 N6 O4 S1

RESIDUE   KDM     34
CONECT      C1     4 C10  C2   O5   O1
CONECT      C10    3 C1   O8   O9
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C9   O7   H7
CONECT      C9     4 C7   O10 H91C H92C
CONECT      O4     2 C4   HB
CONECT      O8     1 C10
CONECT      O9     2 C10  H9
CONECT      O3     2 C3   HA
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HC
CONECT      O7     2 C7   HD
CONECT      O10    2 C9   H10
CONECT      O1     2 C1   H1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 O1
CONECT      H9     1 O9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HC     1 O6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HD     1 O7
CONECT      H10    1 O10
END   
HET    KDM             34
HETNAM     KDM (2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDR
HETNAM   2 KDM OXYPROPYL]OXANE-2-CARBOXYLIC-ACID
FORMUL      KDM    C9 H16 O9

RESIDUE   KDN     34
CONECT      C1     4 C10  C2   O5   O1
CONECT      C10    3 C1   O9   O8
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C9   O7   H7
CONECT      C9     4 C7   O10 H91C H92C
CONECT      O4     2 C4   HB
CONECT      O9     1 C10
CONECT      O8     2 C10  H8
CONECT      O3     2 C3   HA
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HC
CONECT      O7     2 C7   HD
CONECT      O10    2 C9   H10
CONECT      O1     2 C1   H1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HC     1 O6
CONECT      HD     1 O7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H8     1 O8
CONECT      H10    1 O10
END   
HET    KDN             34
HETNAM     KDN 3-deoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic a
HETNAM   2 KDN cid
FORMUL      KDN    C9 H16 O9

RESIDUE   KDO     30
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H81  H82
CONECT      O8     2 C8   HO8
CONECT      H1B    1 O1B
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO8    1 O8
END   
HET    KDO             30
HETNAM     KDO 3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID
FORMUL      KDO    C8 H14 O8

RESIDUE   KDP     27
CONECT      OAH    2 PAP  HAH
CONECT      PAP    4 OAH  OAC  OAG  OAK
CONECT      OAC    2 PAP  HAC
CONECT      OAG    1 PAP
CONECT      OAK    2 PAP  CAI
CONECT      CAI    4 OAK  CAN HAI1 HAI2
CONECT      CAN    4 CAI  OAD  CAO  HAN
CONECT      OAD    2 CAN  HAD
CONECT      CAO    4 CAN  OAE  CAJ  HAO
CONECT      OAE    2 CAO  HAE
CONECT      CAJ    4 CAO  CAM HAJ1 HAJ2
CONECT      CAM    3 CAJ  CAL  OXT
CONECT      CAL    3 CAM  OAA  OAF
CONECT      OAA    2 CAL  HAA
CONECT      OAF    1 CAL
CONECT      OXT    1 CAM
xxCONECT      HAH    1 OAH
xxCONECT      HAC    1 OAC
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAN    1 CAN
CONECT      HAD    1 OAD
CONECT      HAO    1 CAO
CONECT      HAE    1 OAE
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAA    1 OAA
END   
HET    KDP             27
HETNAM     KDP 2-KETO-DEOXY-GALACTOSE
FORMUL      KDP    C6 H11 O9 P1

RESIDUE   KDR     36
CONECT      C11    3 C10  H11 H11A
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 C10  O2   H9   H9A
CONECT      O2     2 C9   C2
CONECT      C2     4 O2   C1   C3   O6
CONECT      C1     3 C2   O1A  H1
CONECT      O1A    1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    KDR             36
HETNAM     KDR prop-2-en-1-yl 3-deoxy-alpha-D-manno-octos-2-ulopyranos
HETNAM   2 KDR ide
FORMUL      KDR    C11 H18 O7

RESIDUE   KE4     46
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A  CA  HN4A
CONECT      CA     4 N4A  C    CB   HA
CONECT      C      4 CA   N5   H1   H2
CONECT      N5     3 C   HN51 HN52
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN4A    1 N4A
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    KE4             46
HETNAM     KE4 (4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)M
HETNAM   2 KE4 ETHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
FORMUL      KE4    C13 H22 N3 O7 P1

RESIDUE   KEE     40
CONECT      C1     3 C2   O22  N23
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C2   C3   C11  H4
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C8   O18  C21
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 C17  N20  H21
CONECT      O22    1 C1
CONECT      N23    3 C1   O24  H23
CONECT      O24    2 N23  H24
CONECT      H2     1 C2
CONECT      H23    1 N23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H24    1 O24
END   
HET    KEE             40
HETNAM     KEE (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-p
HETNAM   2 KEE henyl-cyclopropane-1-carboxamide
FORMUL      KEE    C19 H16 N2 O3

RESIDUE   KEF     45
CONECT      C14    3 O15  C19  C13
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  H16
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C14  C17  H19
CONECT      C18    4 O17 H183 H182 H181
CONECT      O17    2 C18  N16
CONECT      N16    2 O17  C13
CONECT      C4'    3 C4   O4A  O4B
CONECT      C3'    4 C3   O3' H3'2 H3'1
CONECT      C11    3 C13  N10  O12
CONECT      C13    3 C14  N16  C11
CONECT      C2     3 C3   S1   H2
CONECT      C3     3 C3'  C2   C4
CONECT      C4     4 C4'  C3   N5   H4
CONECT      C6     4 C7   N5   S1   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   N5   O9
CONECT      N10    3 C11  C7   H10
CONECT      N5     3 C4   C6   C8
CONECT      O4A    2 C4'  H4O
CONECT      O4B    1 C4'
CONECT      O12    1 C11
CONECT      O9     1 C8
CONECT      S1     2 C2   C6
CONECT      O3'    2 C3'  C31
CONECT      C31    3 O3'  O31  N31
CONECT      O31    1 C31
CONECT      N31    3 C31 HN31 HN32
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H3'2    1 C3'
CONECT     H3'1    1 C3'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H4O    1 O4A
CONECT     HN31    1 N31
CONECT     HN32    1 N31
END   
HET    KEF             45
HETSYN     KEF (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2-(2-FURYL)-2-(METHOXYI
HETSYN   2 KEF MINO)ACETAMIDO]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-3-E
HETSYN   3 KEF NE-2-CARBOXYLIC ACID; (6R,7R)-3-CARBAMOYLOXYMETHYL-7-[2
HETSYN   4 KEF -(2-FURYL)-2-(METHOXYIMINO)ACETAMIDO] CEPH-3-EM-4-CARBO
HETSYN   5 KEF XYLIC ACID
HETNAM     KEF CEFUROXIME (OCT-3-ENE FORM)
FORMUL      KEF    C16 H16 N4 O8 S1

RESIDUE   KEG     53
CONECT      P1     4 O17  O18  O19  O21
CONECT      O1     1 W1
CONECT      O2     1 W2
CONECT      O5     1 W3
CONECT      O6     1 W4
CONECT      O7     1 W5
CONECT      O8     1 W6
CONECT      O9     1 W7
CONECT      O10    1 W8
CONECT      O11    1 W9
CONECT      O12    1 W10
CONECT      O13    1 W11
CONECT      O14    1 W12
CONECT      O17    4 W1   W5   W9   P1
CONECT      O18    4 W2   W6   W10  P1
CONECT      O19    4 W7   W8   W11  P1
CONECT      O21    4 W3   W4   W12  P1
CONECT      O23    2 W1   W5
CONECT      O24    2 W2   W6
CONECT      O25    2 W1   W3
CONECT      O26    2 W2   W4
CONECT      O27    2 W1   W9
CONECT      O28    2 W2   W10
CONECT      O29    2 W1   W7
CONECT      O30    2 W2   W8
CONECT      O31    2 W3   W4
CONECT      O32    2 W5   W6
CONECT      O33    2 W3   W7
CONECT      O34    2 W4   W8
CONECT      O35    2 W5   W9
CONECT      O36    2 W6   W10
CONECT      O37    2 W3   W12
CONECT      O38    2 W4   W12
CONECT      O39    2 W5   W11
CONECT      O40    2 W6   W11
CONECT      O41    2 W7   W8
CONECT      O42    2 W9   W10
CONECT      O43    2 W7   W11
CONECT      O44    2 W8   W11
CONECT      O45    2 W9   W12
CONECT      O46    2 W10  W12
END   
HET    KEG             53
HETNAM     KEG 12-TUNGSTOPHOSPHATE
FORMUL      KEG    O40 P1 W12

RESIDUE   KEK     34
CONECT      CL     1 C02
CONECT      C02    3 CL   C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    3 C09  C11  O20
CONECT      C11    4 C10  C12  C19  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O18
CONECT      C15    3 C14  O16  O17
CONECT      O16    1 C15
CONECT      O17    1 C15
CONECT      O18    1 C14
CONECT      C19    4 C11 H191 H192 H193
CONECT      O20    1 C10
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H13    1 C13
END   
HET    KEK             34
HETNAM     KEK (3E,5R)-8-(2-CHLOROPHENYL)-5-METHYL-2,6-DIOXOOCT-3-ENOA
HETNAM   2 KEK TE
FORMUL      KEK    C15 H14 Cl1 O4 1-

RESIDUE   KEL     39
CONECT      O21    1 C18
CONECT      C18    3 O21  N19  C17
CONECT      N19    3 C18  O20 HN19
CONECT      O20    2 N19 HO20
CONECT      C17    4 C18  C8  H171 H172
CONECT      C8     4 C17  C9   C16  H8
CONECT      C9     3 C8   O16  N10
CONECT      O16    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C15  C12  H11
CONECT      C15    4 C11 H151 H152 H153
CONECT      C12    3 C11  O14  O13
CONECT      O14    1 C12
CONECT      O13    2 C12 HO13
CONECT      C16    4 C8   C23 H161 H162
CONECT      C23    3 C16  C24  C22
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C24  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C23  C21  H22
CONECT     HN19    1 N19
CONECT     HO20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     HO13    1 O13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    KEL             39
HETNAM     KEL N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-alan
HETNAM   2 KEL ine
FORMUL      KEL    C14 H18 N2 O5

RESIDUE   KEM     50
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03  C10  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  O08  O09
CONECT      O08    1 C07
CONECT      O09    1 C07
CONECT      C10    3 C02  O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C24  H14
CONECT      C15    4 C14  C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O19  C20  H18
CONECT      O19    2 C18  H19
CONECT      C20    4 C15  C18  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C14  C23  O25
CONECT      O25    1 C24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 O19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
END   
HET    KEM             50
HETNAM     KEM (3E,5R)-8-[(1S,3AR,4R,7AS)-1-HYDROXY-7A-METHYL-5-OXOOCT
HETNAM   2 KEM AHYDRO-1H-INDEN-4-YL]-5-METHYL-2,6-DIOXOOCT-3-ENOATE
FORMUL      KEM    C19 H25 O6 1-

RESIDUE   KEN     13
CONECT      CA1    4 NE1  HA1 HA1A HA1B
CONECT      CB1    4 NE1  HB1 HB1A HB1B
CONECT      CC1    4 NE1  HC1 HC1A HC1B
CONECT      NE1    3 CA1  CB1  CC1
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT     HA1B    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT     HB1B    1 CB1
CONECT      HC1    1 CC1
CONECT     HC1A    1 CC1
CONECT     HC1B    1 CC1
END   
HET    KEN             13
HETNAM     KEN N,N-dimethylmethanamine
FORMUL      KEN    C3 H9 N1

RESIDUE   KET     40
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      2 C4A  CA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    KET             40
HETSYN     KET PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     KET 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 KET LMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      KET    C12 H16 N2 O9 P1 1+

RESIDUE   KEU     68
CONECT      O4     2 C21  HO4
CONECT      C21    3 O4   O5   C20
CONECT      O5     1 C21
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C17 H191 H192
CONECT      C17    4 C19  N    C18  H17
CONECT      N      3 C17  C    HN
CONECT      C      3 N    O    C14
CONECT      O      1 C
CONECT      C14    3 C    C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  C10
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C1   C5   H10
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C9   C7   H4
CONECT      C9     3 C4   O1   N3
CONECT      O1     1 C9
CONECT      N3     3 C9   C8   HN3
CONECT      C8     4 N3   N2   N1   H8
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     4 C4   N1   N8   H7
CONECT      N8     3 C7  HN61 HN62
CONECT      C5     4 C10  OA2  OA1  C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C6     4 C5   F2   F1   F
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F      1 C6
CONECT      C18    3 C17  O3   O2
CONECT      O3     1 C18
CONECT      O2     2 C18  HO2
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT     HN61    1 N8
CONECT     HN62    1 N8
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      HO2    1 O2
END   
HET    KEU             68
HETSYN     KEU 10-CF3C(OH)2-DDACTHF, HYDROLYZED FORM OF 10-TRIFLUOROAC
HETSYN   2 KEU ETYL-5,10-DIDEAZA-ACYCLIC-5,6,7,8-TETRAHYDROFOLIC ACID
HETNAM     KEU N-{4-[(1R)-4-[(2R,4R,5S)-2,4-DIAMINO-6-OXOHEXAHYDROPYRI
HETNAM   2 KEU MIDIN-5-YL]-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYL)BUTYL
HETNAM   3 KEU ]BENZOYL}-D-GLUTAMIC ACID
FORMUL      KEU    C22 H30 F3 N5 O8

RESIDUE   KFN     31
CONECT      C10    3 O9   O8   C20
CONECT      C2     3 C3   C20  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C9   O7   H7
CONECT      C9     4 C7   O10 H91C H92C
CONECT      O4     2 C4   HB
CONECT      O9     2 C10  H9
CONECT      O8     1 C10
CONECT      O3     2 C3   HA
CONECT      O5     2 C5   C20
CONECT      C20    3 C10  C2   O5
CONECT      O6     2 C6   HC
CONECT      O7     2 C7   HD
CONECT      O10    2 C9   H10
CONECT      H9     1 O9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HC     1 O6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HD     1 O7
CONECT      H10    1 O10
END   
HET    KFN             31
HETNAM     KFN (4S,5R,6R)-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPRO
HETNAM   2 KFN PYL]-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      KFN    C9 H14 O8

RESIDUE   KFP     42
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H2
CONECT      N      3 CA   H3   H4
CONECT      CB     4 CA   CAI  H6   H7
CONECT      CAI    4 CB   CAH  H8   H9
CONECT      CAH    4 CAI  CAJ  H10  H11
CONECT      CAJ    4 CAH  NAL  H12  H13
CONECT      NAL    3 CAJ  CAF  H14
CONECT      CAF    4 NAL  C6   H16  H17
CONECT      C6     3 CAF  N5   C7
CONECT      N5     2 C6   C4A
CONECT      C4A    3 N5   C4   C8A
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H18
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H19  H20
CONECT      N1     2 C2   C8A
CONECT      C8A    3 C4A  N1   N8
CONECT      N8     2 C8A  C7
CONECT      C7     3 C6   N8   H21
CONECT      H2     1 CA
CONECT      H3     1 N
CONECT      H4     1 N
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CAI
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAH
CONECT      H12    1 CAJ
CONECT      H13    1 CAJ
CONECT      H14    1 NAL
CONECT      H16    1 CAF
CONECT      H17    1 CAF
CONECT      H18    1 N3
CONECT      H19    1 N2
CONECT      H20    1 N2
CONECT      H21    1 C7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    KFP             42
HETNAM     KFP N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D
HETNAM   2 KFP -lysine
FORMUL      KFP    C13 H19 N7 O3

RESIDUE   KFQ     21
CONECT      OAA    1 CAJ
CONECT      CAJ    3 OAA  CAN  NAI
CONECT      CAN    3 CAJ  NAG  NAO
CONECT      NAG    2 CAN  NAH
CONECT      NAH    2 NAG  CAK
CONECT      CAK    3 NAH  SAB  NAO
CONECT      SAB    2 CAK  H1
CONECT      NAO    3 CAN  CAK  CAM
CONECT      CAM    3 NAO  CAF  CAL
CONECT      CAF    3 CAM  CAD  H2
CONECT      CAD    3 CAF  CAC  H3
CONECT      CAC    3 CAD  CAE  H4
CONECT      CAE    3 CAC  CAL  H5
CONECT      CAL    3 CAM  CAE  NAI
CONECT      NAI    3 CAJ  CAL  H6
CONECT      H2     1 CAF
CONECT      H3     1 CAD
CONECT      H4     1 CAC
CONECT      H5     1 CAE
CONECT      H6     1 NAI
CONECT      H1     1 SAB
END   
HET    KFQ             21
HETNAM     KFQ 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
FORMUL      KFQ    C9 H6 N4 O1 S1

RESIDUE   KFZ     34
CONECT      CL1    1 CAQ
CONECT      CAQ    3 CL1  CAF  CAS
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAO  HAE
CONECT      CAO    3 CAE  CL2  CAG
CONECT      CL2    1 CAO
CONECT      CAG    3 CAO  CAS  HAG
CONECT      CAS    3 CAQ  CAG  CAJ
CONECT      CAJ    4 CAS  SAN HAJ1 HAJ2
CONECT      SAN    2 CAJ  CAT
CONECT      CAT    3 SAN  NAL  NAM
CONECT      NAL    2 CAT  CAU
CONECT      NAM    2 CAT  NAV
CONECT      NAV    3 NAM  CAU  CAP
CONECT      CAU    3 NAL  NAV  NAK
CONECT      NAK    2 CAU  CAR
CONECT      CAR    3 NAK  CAI  CAH
CONECT      CAI    4 CAR  CAA HAI1 HAI2
CONECT      CAA    4 CAI HAA1 HAA2 HAA3
CONECT      CAH    3 CAR  CAP  HAH
CONECT      CAP    3 NAV  CAH  OAB
CONECT      OAB    2 CAP  HAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAB    1 OAB
CONECT      HAH    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    KFZ             34
HETNAM     KFZ 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4
HETNAM   2 KFZ ]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
FORMUL      KFZ    C14 H12 Cl2 N4 O1 S1

RESIDUE   KGC     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C11  HZ
CONECT      C11    4 NZ   C13  O30  C12
CONECT      C13    3 C11  O15  O14
CONECT      O15    1 C13
CONECT      O14    2 C13 HO14
CONECT      O30    2 C11  C28
CONECT      C28    3 O30  O29  C27
CONECT      O29    1 C28
CONECT      C27    4 C28  C12 H271 H272
CONECT      C12    4 C11  C27 H121 H122
CONECT      C      3 CA   O1   OXT
CONECT      O1     1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HO14    1 O14
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HXT    1 OXT
END   
HET    KGC             37
HETNAM     KGC N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSIN
HETNAM   2 KGC E
FORMUL      KGC    C11 H18 N2 O6

RESIDUE   KGG     51
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C6   C10  N13  C17
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O15  H11
CONECT      C12    3 C11  N13  N14
CONECT      N13    2 C9   C12
CONECT      N14    3 C12 H141 H142
CONECT      O15    2 C11  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C17    3 C9   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  C28
CONECT      C28    3 C23  N27  H28
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    KGG             51
HETNAM     KGG (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-yl
HETNAM   2 KGG phenyl)-3,4-dihydropyrrol-2-amine
FORMUL      KGG    C23 H23 N3 O2

RESIDUE   KGQ     98
CONECT      N      3 C6   C4   HN
CONECT      C      4 C5   C32  C1   H
CONECT      O      2 C14  C15
CONECT      C6     4 N    C8   C7   H6
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C11  C10
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 O    C13  C12
CONECT      C15    4 O    P   H151 H152
CONECT      P      4 C15  O3   O2   O1
CONECT      O3     2 P    C18
CONECT      C18    4 O3   C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O2     1 P
CONECT      O1     2 P    C16
CONECT      C16    4 O1   C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C12    3 C14  C10  H12
CONECT      C10    3 C9   C12  H10
CONECT      C7     4 C6   O8   C20  H7
CONECT      O8     2 C7   HO8
CONECT      C20    4 C7   N1  H201 H202
CONECT      N1     3 C20  C21  S
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21  C30  C29  H22
CONECT      C30    4 C22 H301 H302 H303
CONECT      C29    4 C22 H291 H292 H293
CONECT      S      4 N1   O10  O9   C23
CONECT      O10    1 S
CONECT      O9     1 S
CONECT      C23    3 S    C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  O5   C25
CONECT      O5     2 C26  C31
CONECT      C31    4 O5  H311 H312 H313
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C23  C25  H24
CONECT      C4     3 N    O7   O6
CONECT      O7     1 C4
CONECT      O6     2 C4   C5
CONECT      C5     4 C    O6   C3   H5
CONECT      C3     4 C5   O4   H31 H32A
CONECT      O4     2 C3   C32
CONECT      C32    4 C    O4   O11  H32
CONECT      O11    2 C32  C2
CONECT      C2     4 O11  C1   H21 H22A
CONECT      C1     4 C    C2  H11A H12A
CONECT      HN     1 N
CONECT      H      1 C
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H32    1 C32
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
END   
HET    KGQ             98
HETNAM     KGQ DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,
HETNAM   2 KGQ 3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL
HETNAM   3 KGQ [(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)P
HETNAM   4 KGQ HOSPHONATE
FORMUL      KGQ    C33 H49 N2 O12 P1 S1

RESIDUE   KGR     19
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   C5   H41  H42
CONECT      O5     1 C5
CONECT      C5     3 C4   O5   C6
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    1 C6
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    KGR             19
HETNAM     KGR 5-KETO-4-DEOXYGLUCARATE
FORMUL      KGR    C6 H6 O7 2-

RESIDUE   KGT     34
CONECT      C01    4 C02  C16  H1   H2
CONECT      C02    4 C01  C03  H3   H4
CONECT      C03    3 C02  O04  N05
CONECT      O04    1 C03
CONECT      N05    3 C03  C06  H5
CONECT      C06    4 N05  C07  C09  H6
CONECT      C07    4 C06  S08  H7   H8
CONECT      S08    2 C07  H9
CONECT      C09    3 C06  O10  N11
CONECT      O10    1 C09
CONECT      N11    3 C09  C12  H10
CONECT      C12    4 N11  C13  H11  H12
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H13
CONECT      C16    3 C01  C17  O20
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17  H14
CONECT      O19    1 C17
CONECT      O20    1 C16
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 N05
CONECT      H6     1 C06
CONECT      H7     1 C07
CONECT      H8     1 C07
CONECT      H9     1 S08
CONECT      H10    1 N11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 O15
CONECT      H14    1 O18
END   
HET    KGT             34
HETNAM     KGT N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
FORMUL      KGT    C10 H14 N2 O7 S1

RESIDUE   KGW     57
CONECT      CBC    4 CBE  NBB HBC1 HBC2
CONECT      CBE    4 CBC  OBG HBE1 HBE2
CONECT      OBG    2 CBE  CBF
CONECT      CBF    4 OBG  CBD HBF1 HBF2
CONECT      CBD    4 CBF  NBB HBD1 HBD2
CONECT      NBB    3 CBC  CBD  CBA
CONECT      CBA    3 NBB  CAY  CAX
CONECT      CAY    3 CBA  CAS  HAY
CONECT      CAS    3 CAY  OAT  CAL
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT HAU1 HAU2 HAU3
CONECT      CAX    3 CBA  CAR  HAX
CONECT      CAR    3 CAX  CAL  HAR
CONECT      CAL    3 CAS  CAR  NAH
CONECT      NAH    3 CAL  C2   HAH
CONECT      C2     3 NAH  N3   N1
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAQ  H6
CONECT      C4     3 N3   NAE  NAQ
CONECT      NAE    3 C4   CAJ  HAE
CONECT      CAJ    3 NAE  CAQ  CAP
CONECT      CAQ    3 CAJ  CAW  HAQ
CONECT      CAW    3 CAQ  CAZ  HAW
CONECT      CAZ    3 CAW  CAV  HAZ
CONECT      CAV    3 CAZ  CAP  HAV
CONECT      CAP    3 CAJ  CAV  CAO
CONECT      CAO    3 CAP  OAI  NAN
CONECT      OAI    1 CAO
CONECT      NAN    3 CAO  CAM  HAN
CONECT      NAQ    2 C6   C4
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAR    1 CAR
CONECT      HAH    1 NAH
CONECT      H6     1 C6
CONECT      HAE    1 NAE
CONECT      HAQ    1 CAQ
CONECT      HAW    1 CAW
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAN    1 NAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    KGW             57
HETNAM     KGW 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-
HETNAM   2 KGW 2-ylamino)-N-methylbenzamide
FORMUL      KGW    C22 H25 N7 O3

RESIDUE   KGY     62
CONECT      S1     4 C2   O3   O4   N11
CONECT      C2     3 S1   C5   C6
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      C5     3 C2   N7   C8
CONECT      C6     3 C2   O9   C10
CONECT      N7     2 C5   O9
CONECT      C8     4 C5   H81  H82  H83
CONECT      O9     2 C6   N7
CONECT      C10    4 C6  H101 H102 H103
CONECT      N11    3 S1   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C17  C18
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      C17    3 C14  O19  N20
CONECT      C18    4 C14  S21 H181 H182
CONECT      O19    1 C17
CONECT      N20    3 C17  O35 HN20
CONECT      S21    4 C18  O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    3 S21  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    2 C31  C33
CONECT      C33    2 C32  C34
CONECT      C34    4 C33 H341 H342 H343
CONECT      O35    2 N20 HO35
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     HN20    1 N20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     HO35    1 O35
END   
HET    KGY             62
HETNAM     KGY 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,
HETNAM   2 KGY 5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4
HETNAM   3 KGY -CARBOXAMIDE
FORMUL      KGY    C22 H27 N3 O8 S2

RESIDUE   KH1     81
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   HC1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 O2   C2   C4   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11 HC91 HC92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  O4   C21  H20
CONECT      O4     2 C20  C22
CONECT      C22    4 O4   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    4 O3   C26  C27  C24
CONECT      O3     2 C25  HO3
CONECT      C26    4 C25  C29 H261 H262
CONECT      C27    4 C25  C28 H271 H272
CONECT      C21    4 C20 H211 H212 H213
CONECT      C24    4 C23  C25 H241 H242
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C26 H291 H292 H293
CONECT      HO2    1 O2
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HO3    1 O3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    KH1             81
HETSYN     KH1 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VIT
HETSYN   2 KH1 AMIN D3
HETNAM     KH1 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHY
HETNAM   2 KH1 L-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CY
HETNAM   3 KH1 CLOHEXANE-1,3-DIOL
FORMUL      KH1    C29 H48 O4

RESIDUE   KH2     33
CONECT      S      4 C1   O1   O2   O4
CONECT      C1     4 S    C4   H1   H1A
CONECT      O1     1 S
CONECT      N2     4 C7   C11  C15  C16
CONECT      O2     1 S
CONECT      C4     4 C1   C7   H4   H4A
CONECT      O4     1 S
CONECT      C7     4 N2   C4   H7   H7A
CONECT      C11    4 N2   H11 H11A H11B
CONECT      C12    4 C14  C16  H12 H12A
CONECT      C13    4 C14  C15  H13 H13A
CONECT      C14    4 C12  C13  H14 H14A
CONECT      C15    4 N2   C13  H15 H15A
CONECT      C16    4 N2   C12  H16 H16A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    KH2             33
HETNAM     KH2 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
FORMUL      KH2    C9 H19 N1 O3 S1

RESIDUE   KH3     73
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H1
CONECT      N      3 CA   H2   H3
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   ND   H7   H8
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   C11  H10  H11
CONECT      C11    4 CE   N12  H12  H13
CONECT      N12    3 C11  C13  H14
CONECT      C13    4 N12  C14  H16  H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C16  C18  H24  H25
CONECT      C18    4 C17  H26  H27  H28
CONECT      C5'    4 ND   C4'  H29  H30
CONECT      C4'    4 C5'  O4'  C3'  H31
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H32
CONECT      C2'    4 C1'  O2'  C3'  H33
CONECT      O2'    2 C2'  H34
CONECT      C3'    4 C4'  C2'  O3'  H35
CONECT      O3'    2 C3'  H36
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H37
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H38  H39
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H40
CONECT      N1     2 C6   C2
CONECT      OXT    2 C    H41
CONECT      H1     1 CA
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H10    1 CE
CONECT      H11    1 CE
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H14    1 N12
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C5'
CONECT      H30    1 C5'
CONECT      H31    1 C4'
CONECT      H32    1 C1'
CONECT      H33    1 C2'
CONECT      H34    1 O2'
CONECT      H35    1 C3'
CONECT      H36    1 O3'
CONECT      H37    1 C8
CONECT      H38    1 N6
CONECT      H39    1 N6
CONECT      H40    1 C2
CONECT      H41    1 OXT
END   
HET    KH3             73
HETNAM     KH3 5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]
HETNAM   2 KH3 amino}-5'-deoxyadenosine
FORMUL      KH3    C22 H38 N8 O5

RESIDUE   KHA     45
CONECT      O1     1 C8
CONECT      C8     3 O1   N1   C6
CONECT      N1     3 C8   C9   H1
CONECT      C9     4 N1   C10 H9C1 H9C2
CONECT      C10    4 C9   O2  H101 H102
CONECT      O2     2 C10  H2
CONECT      C6     3 C8   C3   C2
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C3   C4   HB
CONECT      C2     3 C6   C5   HA
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C1   C5   C7
CONECT      C7     4 C4   N2  H7C1 H7C2
CONECT      N2     4 C7   C11  C16  C15
CONECT      C11    4 N2  H111 H112 H113
CONECT      C16    4 N2   C12 H161 H162
CONECT      C15    4 N2   C13 H151 H152
CONECT      C13    4 C15  C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    4 C16  C14 H121 H122
CONECT      H1     1 N1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      HB     1 C1
CONECT      HA     1 C2
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    KHA             45
HETNAM     KHA 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLP
HETNAM   2 KHA IPERIDINIUM
FORMUL      KHA    C16 H25 N2 O2 1+

RESIDUE   KHO     37
CONECT      C1     4 O4   C2   O5   H1
CONECT      O4     2 C1   HO4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O1'  C4   H3
CONECT      O1'    2 C3   C1'
CONECT      C1'    4 O1'  C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H6
CONECT      O2'    2 C2'  H5
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H6     1 O3'
CONECT      H5     1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    KHO             37
HETSYN     KHO ARA-ALPHA(1,3)-XYL
HETNAM     KHO 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLO
HETNAM   2 KHO XY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL
FORMUL      KHO    C10 H18 O9

RESIDUE   KHP     32
CONECT      O5'    2 C5B  H5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4'
CONECT      O4'    2 C4B  C1B
CONECT      C1B    4 O4'  C2B  O1'  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B  H2
CONECT      O1'    2 C1B  C1'
CONECT      C1'    3 O1'  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N1'  C5'
CONECT      N1'    3 C4'  O3'  O2'
CONECT      O3'    1 N1'
CONECT      O2'    1 N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H5B    1 O5'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT      H1     1 O2B
CONECT      H3B    1 C3B
CONECT      H2     1 O3B
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    KHP             32
HETSYN     KHP 4-NITROPHENYL-ARA
HETNAM     KHP 2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,
HETNAM   2 KHP 4-DIOL
FORMUL      KHP    C11 H13 N1 O7

RESIDUE   KI1     40
CONECT      O2     1 C3
CONECT      C3     3 O2   C2   N
CONECT      C2     4 C3   C1   H1   H2
CONECT      C1     4 C2   S    H3   H4
CONECT      S      2 C1   H5
CONECT      N      3 C3   C6   C4
CONECT      C6     4 N    C7   H6   H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   O1   C5   C9
CONECT      O1     2 C8   H10
CONECT      C5     4 C8   C4   H11  H12
CONECT      C4     4 N    C5   H13  H14
CONECT      C9     3 C8   C15  C10
CONECT      C15    3 C9   C14  H15
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C14  CL   C11
CONECT      CL     1 C13
CONECT      C11    3 C13  C10  C12
CONECT      C10    3 C9   C11  H17
CONECT      C12    4 C11  F1   F2   F3
CONECT      F1     1 C12
CONECT      F2     1 C12
CONECT      F3     1 C12
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 S
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 O1
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 C15
CONECT      H16    1 C14
CONECT      H17    1 C10
END   
HET    KI1             40
HETNAM     KI1 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypipe
HETNAM   2 KI1 ridin-1-yl}-3-sulfanylpropan-1-one
FORMUL      KI1    C15 H17 Cl1 F3 N1 O2 S1

RESIDUE   KI2     43
CONECT      O1     2 C8   C19
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 O1   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    4 N10  C12  C21  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 O1   C5  H191 H192
CONECT      C21    4 C11  O22  C    H21
CONECT      O22    2 C21  H22
CONECT      C      3 C21  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT      HXT    1 OXT
END   
HET    KI2             43
HETNAM     KI2 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACI
HETNAM   2 KI2 D
FORMUL      KI2    C18 H19 N1 O5

RESIDUE   KI9     23
CONECT      CL1    1 C10
CONECT      C10    3 CL1  C9   C11
CONECT      C9     3 C10  CL2  C8
CONECT      CL2    1 C9
CONECT      C8     3 C9   CL3  C7
CONECT      CL3    1 C8
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  C7   N13
CONECT      C7     3 C8   C12  C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   N13
CONECT      C2     3 C3   CL5  C1
CONECT      CL5    1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL6  C1
CONECT      CL6    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      N13    3 C12  C3   H13
CONECT      O14    2 C11  H14
CONECT      H14    1 O14
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H13    1 N13
END   
HET    KI9             23
HETNAM     KI9 2,3,4,6,8-PENTACHLORO-9H-CARBAZOL-1-OL
FORMUL      KI9    C12 H4 Cl5 N1 O1

RESIDUE   KIA     20
CONECT      O2     1 C4
CONECT      C4     3 O2   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O3   C1
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C1     3 C6   O1   C2
CONECT      O1     1 C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O4
CONECT      O4     2 C2   C8
CONECT      C8     4 O4   H8   H8A  H8B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    KIA             20
HETSYN     KIA 2,6-dimethoxy-p-benzoquinone
HETNAM     KIA 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
FORMUL      KIA    C8 H8 O4

RESIDUE   KIB     22
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   O3   C5
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   O4   C3
CONECT      O4     2 C2   C8
CONECT      C8     4 O4   H8   H8A  H8B
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O2
CONECT      O2     2 C4   HO2
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H3     1 C3
CONECT      HO2    1 O2
END   
HET    KIB             22
HETNAM     KIB 2,6-dimethoxybenzene-1,4-diol
FORMUL      KIB    C8 H10 O4

RESIDUE   KIF     28
CONECT      C4     4 O4   C3   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N9   N    H1
CONECT      N9     3 C1   C8   H9
CONECT      C8     3 N9   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N
CONECT      O7     1 C7
CONECT      N      3 C1   C7   C5
CONECT      C5     4 C4   N    C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H9     1 N9
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    KIF             28
HETNAM     KIF KIFUNENSINE
FORMUL      KIF    C8 H12 N2 O6

RESIDUE   KIM     55
CONECT      N1     3 C4   C5   HN1
CONECT      N3     2 C5   C8
CONECT      C4     3 N1   C3   C18
CONECT      C5     3 N1   N3   N2
CONECT      C6     3 C7   N2   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   N4
CONECT      C10    3 C17  N4   C11
CONECT      C13    3 C12  C14  C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C17    3 C10  C16  H17
CONECT      C20    4 O2   H20 H20A H20B
CONECT      C21    3 C2   C19  O3
CONECT      C22    4 O3   H22 H22A H22B
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 C21  O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      N2     2 C5   C6
CONECT      N4     3 C8   C10  C9
CONECT      C9     4 N4   H9   H9A  H9B
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  N5
CONECT      N5     2 C14  N6
CONECT      N6     3 N5   C16  HN6
CONECT      C16    3 C13  C17  N6
CONECT      C18    3 C4   C19  H18
CONECT      C19    3 C21  C18  O2
CONECT      O2     2 C20  C19
CONECT      O3     2 C21  C22
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN6    1 N6
CONECT      H18    1 C18
END   
HET    KIM             55
HETNAM     KIM N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5
HETNAM   2 KIM -trimethoxyphenyl)pyrimidine-2,4-diamine
FORMUL      KIM    C22 H24 N6 O3

RESIDUE   KIN     41
CONECT      C11    3 C13  C09  H11
CONECT      C13    3 C11  C05  H13
CONECT      C21    3 C22  N19  C29
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C27    3 C26  C29  H27
CONECT      C32    3 C33  O31  C40
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  N37  H35
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C13  C02  C06
CONECT      C06    3 C05  C08  H06
CONECT      C08    3 C06  C09  N15
CONECT      C09    3 C11  C08  H09
CONECT      N15    3 C08  C17 HN15
CONECT      C17    3 N15  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C21  C17 HN19
CONECT      C26    3 C24  C27  O31
CONECT      C29    3 C21  C27  H29
CONECT      O31    2 C32  C26
CONECT      N37    2 C35  C38
CONECT      C38    3 N37  C40  H38
CONECT      C40    3 C32  C38  H40
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     HN15    1 N15
CONECT     HN19    1 N19
CONECT      H29    1 C29
CONECT      H38    1 C38
CONECT      H40    1 C40
END   
HET    KIN             41
HETNAM     KIN 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHE
HETNAM   2 KIN NYL]UREA
FORMUL      KIN    C19 H14 F3 N3 O2

RESIDUE   KIQ     48
CONECT      C4     3 C5   C20  C3
CONECT      C5     3 C4   O    N7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C15    3 N14  C16  N10
CONECT      C20    3 C4   C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C    H22
CONECT      C24    3 C25  C23  H24
CONECT      F31    1 C30
CONECT      C30    3 F31  C29  C23
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C29  F28  C25
CONECT      F28    1 C27
CONECT      C25    3 C24  C27  F26
CONECT      F26    1 C25
CONECT      C23    3 C22  C24  C30
CONECT      C      4 C22  N    C3   H
CONECT      N      3 C    HN1  HN2
CONECT      C3     4 C4   C    H31  H32
CONECT      O      1 C5
CONECT      N7     3 C5   C8   C12
CONECT      C12    4 N7   C11 H121 H122
CONECT      C11    3 C12  N13  N10
CONECT      N13    2 C11  N14
CONECT      N14    2 C15  N13
CONECT      C16    4 C15  F19  F18  F
CONECT      F19    1 C16
CONECT      F18    1 C16
CONECT      F      1 C16
CONECT      N10    3 C15  C11  C9
CONECT      C9     4 C8   N10  H91  H92
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    KIQ             48
HETNAM     KIQ (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZ
HETNAM   2 KIQ OLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUORO
HETNAM   3 KIQ PHENYL)CYCLOHEX-3-EN-1-AMINE
FORMUL      KIQ    C19 H17 F6 N5 O1

RESIDUE   KIR    117
CONECT      C2     3 C3   N1   O2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   N1   H61
CONECT      C7     3 C3   C8   O7
CONECT      C8     3 C7   C9   C41
CONECT      C20    4 C21  C19  O20 H201
CONECT      C21    3 C20  C22  C44
CONECT      C24    3 C25  C23 H241
CONECT      C25    4 C24  N26 H251 H252
CONECT      O4     2 C4   H41
CONECT      O7     1 C7
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    4 C13  C15  O18 H141
CONECT      C15    4 C14  C16  O15 H151
CONECT      C16    4 C15  C17  O16 H161
CONECT      C17    4 C16  C19  O18 H171
CONECT      C19    4 C20  C17  C42 H191
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C24  C22 H231
CONECT      O15    2 C15 HO51
CONECT      N1     3 C2   C6   H11
CONECT      O2     1 C2
CONECT      C41    4 C8  H411 H412 H413
CONECT      O16    2 C16 HO61
CONECT      O18    2 C14  C17
CONECT      C42    4 C19 H421 H422 H423
CONECT      O20    2 C20  C43
CONECT      C43    4 O20 H431 H432 H433
CONECT      C44    4 C21 H441 H442 H443
CONECT      N26    3 C25  C27 H261
CONECT      C27    3 N26  O27  C28
CONECT      O27    1 C27
CONECT      C45    4 C46  C28 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C28    4 C27  C45  C29 H281
CONECT      C29    4 C28  O29  C30  O34
CONECT      O29    2 C29 H291
CONECT      C30    4 C29  O30  C31 H301
CONECT      O30    2 C30 HO01
CONECT      C31    4 C30  O31  C32 H311
CONECT      O31    2 C31 HO11
CONECT      C32    4 C31  C47  C48  C33
CONECT      C47    4 C32 H471 H472 H473
CONECT      C48    4 C32 H481 H482 H483
CONECT      C33    4 C32  O34  C35 H331
CONECT      O34    2 C29  C33
CONECT      C35    3 C33  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    4 C38 H391 H392 H393
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H201    1 C20
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H41    1 O4
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     HO51    1 O15
CONECT      H11    1 N1
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     HO61    1 O16
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H261    1 N26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H281    1 C28
CONECT     H291    1 O29
CONECT     H301    1 C30
CONECT     HO01    1 O30
CONECT     H311    1 C31
CONECT     HO11    1 O31
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    KIR            117
HETSYN     KIR MOCIMYCIN; DELVOMYCIN; MYC-8003
HETNAM     KIR KIRROMYCIN
FORMUL      KIR    C43 H60 N2 O12

RESIDUE   KIV     16
CONECT      O1     2 C1  HO11
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   O3
CONECT      C3     4 C2   C4   C5  HC31
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C5     4 C3  HC51 HC52 HC53
CONECT      O3     1 C2
CONECT     HO11    1 O1
CONECT     HC31    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
END   
HET    KIV             16
HETSYN     KIV ALPHA-KETOISOVALERIC ACID; KETOVALINE
HETNAM     KIV 3-METHYL-2-OXOBUTANOIC ACID
FORMUL      KIV    C5 H8 O3

RESIDUE   KJ2     43
CONECT      C1     3 C2   C3   O8
CONECT      C2     3 C1   C6   CL9
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C2   C5   H6
CONECT      O7     2 C4   H7
CONECT      O8     2 C1   H8
CONECT      CL9    1 C2
CONECT      C10    3 C5   C11  N14
CONECT      C11    3 C10  C13  C15
CONECT      N12    2 C13  N14
CONECT      C13    3 C11  N12  H13
CONECT      N14    3 C10  N12  H14
CONECT      C15    3 C11  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C19  C20  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    3 C17  C18  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24 H251 H252
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    KJ2             43
HETNAM     KJ2 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLO
HETNAM   2 KJ2 ROBENZENE-1,3-DIOL
FORMUL      KJ2    C18 H18 Cl1 N3 O3

RESIDUE   KJ8     70
CONECT      C35    4 N32  H1   H2   H3
CONECT      N32    3 C35  C34  C31
CONECT      C34    4 N32  H5   H6   H7
CONECT      C31    4 N32  C30  H8   H9
CONECT      C30    4 C31  C29  H10  H11
CONECT      C29    3 C30  O33  N28
CONECT      O33    1 C29
CONECT      N28    3 C29  C26  H12
CONECT      C26    3 N28  C27  C25
CONECT      C27    3 C26  C16  H13
CONECT      C25    3 C26  C24  H14
CONECT      C24    3 C25  C23  H15
CONECT      C23    3 C24  C16  H16
CONECT      C16    3 C27  C23  C1
CONECT      C1     3 C16  C5   C2
CONECT      C5     3 C1   C4   C9
CONECT      C2     3 C1   C10  O3
CONECT      C10    3 C2   C11  C15
CONECT      C11    3 C10  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C10  C14  H21
CONECT      O3     2 C2   C4
CONECT      C4     3 C5   O3   N6
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   N8   H22
CONECT      N8     2 C7   C9
CONECT      C9     3 C5   N8   N
CONECT      N      3 C9   CA   H23
CONECT      CA     4 N    C    C17  H24
CONECT      C      4 CA   O    H25  H26
CONECT      O      2 C    H27
CONECT      C17    3 CA   C18  C22
CONECT      C18    3 C17  C19  H28
CONECT      C19    3 C18  C20  H29
CONECT      C20    3 C19  C21  H30
CONECT      C21    3 C20  C22  H31
CONECT      C22    3 C17  C21  H32
CONECT      H1     1 C35
CONECT      H2     1 C35
CONECT      H3     1 C35
CONECT      H5     1 C34
CONECT      H6     1 C34
CONECT      H7     1 C34
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 N28
CONECT      H13    1 C27
CONECT      H14    1 C25
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C11
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C7
CONECT      H23    1 N
CONECT      H24    1 CA
CONECT      H25    1 C
CONECT      H26    1 C
CONECT      H27    1 O
CONECT      H28    1 C18
CONECT      H29    1 C19
CONECT      H30    1 C20
CONECT      H31    1 C21
CONECT      H32    1 C22
END   
HET    KJ8             70
HETNAM     KJ8 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf
HETNAM   2 KJ8 uro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-bet
HETNAM   3 KJ8 a-alaninamide
FORMUL      KJ8    C31 H31 N5 O3

RESIDUE   KJQ     52
CONECT      C3     3 C2   C6   C4
CONECT      C2     3 C3   C1   C11
CONECT      N8     2 C9   C6
CONECT      C9     3 N8   N7   H1
CONECT      C6     3 C3   N8   N
CONECT      C4     3 C3   N7   O5
CONECT      C1     3 C2   O5   C10
CONECT      C23    3 C25  C22  H2
CONECT      C25    3 C23  C27  H3
CONECT      C27    3 C25  C26  H4
CONECT      C26    3 C27  C24  H5
CONECT      C24    3 C26  C22  H6
CONECT      C22    3 C23  C24  CA
CONECT      CA     4 C22  C    N    H7
CONECT      C      4 CA   O    H8   H9
CONECT      O      2 C    H10
CONECT      N      3 C6   CA   H11
CONECT      N7     2 C9   C4
CONECT      O5     2 C4   C1
CONECT      C10    3 C1   C14  C15
CONECT      C14    3 C10  C17  H12
CONECT      C17    3 C14  C21  H13
CONECT      C21    3 C17  C18  H14
CONECT      C18    3 C21  C15  H15
CONECT      C15    3 C10  C18  H16
CONECT      C11    3 C2   C13  C12
CONECT      C13    3 C11  C16  H17
CONECT      C16    3 C13  C20  H18
CONECT      C20    3 C16  C19  H19
CONECT      C19    3 C20  C12  H20
CONECT      C12    3 C11  C19  H21
CONECT      H1     1 C9
CONECT      H2     1 C23
CONECT      H3     1 C25
CONECT      H4     1 C27
CONECT      H5     1 C26
CONECT      H6     1 C24
CONECT      H7     1 CA
CONECT      H8     1 C
CONECT      H9     1 C
CONECT      H10    1 O
CONECT      H11    1 N
CONECT      H12    1 C14
CONECT      H13    1 C17
CONECT      H14    1 C21
CONECT      H15    1 C18
CONECT      H16    1 C15
CONECT      H17    1 C13
CONECT      H18    1 C16
CONECT      H19    1 C20
CONECT      H20    1 C19
CONECT      H21    1 C12
END   
HET    KJQ             52
HETNAM     KJQ (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2
HETNAM   2 KJQ -phenylethanol
FORMUL      KJQ    C26 H21 N3 O2

RESIDUE   KJR     59
CONECT      C24    4 C23  H1   H2   H3
CONECT      C23    3 C24  O25  N22
CONECT      O25    1 C23
CONECT      N22    3 C23  C20  H4
CONECT      C20    3 N22  C21  C19
CONECT      C21    3 C20  C16  H5
CONECT      C19    3 C20  C18  H6
CONECT      C18    3 C19  C17  H7
CONECT      C17    3 C18  C16  H8
CONECT      C16    3 C21  C17  C15
CONECT      C15    3 C16  C1   C14
CONECT      C1     3 C15  C2   C6
CONECT      C14    3 C15  C26  O13
CONECT      C26    3 C14  C27  C31
CONECT      C27    3 C26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 C26  C30  H13
CONECT      O13    2 C14  C2
CONECT      C2     3 C1   O13  N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H14
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N
CONECT      N      3 C6   CA   H15
CONECT      CA     4 N    C    C7   H16
CONECT      C      4 CA   O    H17  H18
CONECT      O      2 C    H19
CONECT      C7     3 CA   C8   C12
CONECT      C8     3 C7   C9   H20
CONECT      C9     3 C8   C10  H21
CONECT      C10    3 C9   C11  H22
CONECT      C11    3 C10  C12  H23
CONECT      C12    3 C7   C11  H24
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 N22
CONECT      H5     1 C21
CONECT      H6     1 C19
CONECT      H7     1 C18
CONECT      H8     1 C17
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C31
CONECT      H14    1 C4
CONECT      H15    1 N
CONECT      H16    1 CA
CONECT      H17    1 C
CONECT      H18    1 C
CONECT      H19    1 O
CONECT      H20    1 C8
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C11
CONECT      H24    1 C12
END   
HET    KJR             59
HETNAM     KJR N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylf
HETNAM   2 KJR uro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
FORMUL      KJR    C28 H24 N4 O3

RESIDUE   KJV     73
CONECT      C35    4 N34  H1   H2   H3
CONECT      N34    3 C35  C36  C33
CONECT      C36    4 N34  H5   H6   H7
CONECT      C33    4 N34  C32  H8   H9
CONECT      C32    4 C33  C31  H10  H11
CONECT      C31    4 C32  C29  H12  H13
CONECT      C29    3 C31  O30  N28
CONECT      O30    1 C29
CONECT      N28    3 C29  C21  H14
CONECT      C21    3 N28  C22  C20
CONECT      C22    3 C21  C10  H15
CONECT      C20    3 C21  C19  H16
CONECT      C19    3 C20  C18  H17
CONECT      C18    3 C19  C10  H18
CONECT      C10    3 C22  C18  C7
CONECT      C7     3 C10  C1   C8
CONECT      C1     3 C7   C2   C6
CONECT      C8     3 C7   C11  O9
CONECT      C11    3 C8   C23  C27
CONECT      C23    3 C11  C24  H19
CONECT      C24    3 C23  C25  H20
CONECT      C25    3 C24  C26  H21
CONECT      C26    3 C25  C27  H22
CONECT      C27    3 C11  C26  H23
CONECT      O9     2 C8   C2
CONECT      C2     3 C1   O9   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H24
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N
CONECT      N      3 C6   CA   H25
CONECT      CA     4 N    C    C12  H26
CONECT      C      4 CA   O    H27  H28
CONECT      O      2 C    H29
CONECT      C12    3 CA   C13  C17
CONECT      C13    3 C12  C14  H30
CONECT      C14    3 C13  C15  H31
CONECT      C15    3 C14  C16  H32
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C12  C16  H34
CONECT      H1     1 C35
CONECT      H2     1 C35
CONECT      H3     1 C35
CONECT      H5     1 C36
CONECT      H6     1 C36
CONECT      H7     1 C36
CONECT      H8     1 C33
CONECT      H9     1 C33
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C31
CONECT      H13    1 C31
CONECT      H14    1 N28
CONECT      H15    1 C22
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C4
CONECT      H25    1 N
CONECT      H26    1 CA
CONECT      H27    1 C
CONECT      H28    1 C
CONECT      H29    1 O
CONECT      H30    1 C13
CONECT      H31    1 C14
CONECT      H32    1 C15
CONECT      H33    1 C16
CONECT      H34    1 C17
END   
HET    KJV             73
HETNAM     KJV 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethy
HETNAM   2 KJV l]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butan
HETNAM   3 KJV amide
FORMUL      KJV    C32 H33 N5 O3

RESIDUE   KJZ     51
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   NAU  CAY
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      OAB    1 CAX
CONECT      OAC    1 CAY
CONECT     CLAE    1 CAZ
CONECT      CAF    3 NAU  CBA  HAF
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    3 CAJ  CAO  HAI
CONECT      CAJ    3 CAI  CAQ  HAJ
CONECT      CAK    3 CAM  CAP  HAK
CONECT      CAL    3 CAG  CAZ  HAL
CONECT      CAM    3 CAK  CBA  HAM
CONECT      CAN    3 CAH  CBB  HAN
CONECT      CAO    3 CAI  CBC  HAO
CONECT      CAP    3 CAK  CBC  HAP
CONECT      CAQ    3 CAJ  CBD  HAQ
CONECT      CAR    4 CAS  CAX  HAR HARA
CONECT      CAS    4 CAR  CAY  HAS HASA
CONECT      NAU    2 N    CAF
CONECT      NAV    3 CAX  CBB HNAV
CONECT      CAX    3 OAB  CAR  NAV
CONECT      CAY    3 N    OAC  CAS
CONECT      CAZ    3CLAE  CAL  CBB
CONECT      CBA    3 CAF  CAM  CBD
CONECT      CBB    3 CAN  NAV  CAZ
CONECT      CBC    3 CAO  CAP  CBD
CONECT      CBD    3 CAQ  CBA  CBC
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAV    1 NAV
CONECT     HOXT    1 OXT
END   
HET    KJZ             51
HETNAM     KJZ [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(na
HETNAM   2 KJZ phthalen-1-ylmethylidene)hydrazino]acetic acid
FORMUL      KJZ    C23 H20 Cl1 N3 O4

RESIDUE   KKA     36
CONECT      C      4 N    C1   C9   H
CONECT      N      3 C    HN   HNA
CONECT      O      1 C4
CONECT      S      2 C7   HS
CONECT      C1     4 C    C2   H1   H1A
CONECT      N1     3 C4   C5   HN1
CONECT      O1     2 C8   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C8
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C9   HO3
CONECT      C4     3 O    N1   C3
CONECT      O4     1 C9
CONECT      C5     4 N1   C6   C8   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 S    C6   H7   H7A
CONECT      C8     3 O1   O2   C5
CONECT      C9     3 C    O3   O4
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HS     1 S
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    KKA             36
HETNAM     KKA (2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxi
HETNAM   2 KKA danylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid
FORMUL      KKA    C10 H18 N2 O5 S1

RESIDUE   KKJ     48
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C7   H2
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O5   O6
CONECT      O5     2 C4   HO5
CONECT      O6     1 C4
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C3   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    KKJ             48
HETNAM     KKJ (2S,3R)-2-hexyl-3-hydroxynonanoic acid
FORMUL      KKJ    C15 H30 O3

RESIDUE   KKK     64
CONECT      C1     3 N1   N2   H1
CONECT      N1     3 C1   C3   C4
CONECT      O1     2 C5   C6
CONECT      CL1    1 C11
CONECT      C2     3 N2   C3   H2
CONECT      N2     2 C1   C2
CONECT      O2     2 C5   C7
CONECT      CL2    1 C9
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 C18  C21  C24
CONECT      O3     2 C14  C15
CONECT      C4     4 N1   C5   H4   H4A
CONECT      N4     3 C22  C23  C25
CONECT      O4     1 C25
CONECT      C5     4 O1   O2   C4   C8
CONECT      C6     4 O1   C7   C14  H6
CONECT      C7     4 O2   C6   H7   H7A
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 CL1  C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O3   C6   H14 H14A
CONECT      C15    3 O3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 N3   C22  H21 H21A
CONECT      C22    4 N4   C21  H22 H22A
CONECT      C23    4 N4   C24  H23 H23A
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C25    3 N4   O4   C26
CONECT      C26    4 C25  H26 H26A H26B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    KKK             64
HETNAM     KKK 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-im
HETNAM   2 KKK idazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)pip
HETNAM   3 KKK erazine
FORMUL      KKK    C26 H28 Cl2 N4 O4

RESIDUE   KKN     17
CONECT      O01    2 C02  C06
CONECT      C02    3 O01  C03  H1
CONECT      C03    3 C02  C04  O10
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H2
CONECT      C06    3 O01  C05  H3
CONECT      C07    3 C04  C08  C11
CONECT      C08    3 C07  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C03  C08
CONECT      C11    4 C07  H5   H6   H7
CONECT      H1     1 C02
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C11
END   
HET    KKN             17
HETNAM     KKN 3-methyl-2H-furo[2,3-c]pyran-2-one
FORMUL      KKN    C8 H6 O3

RESIDUE   KKR     76
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   C5   H4C
CONECT      C5     3 C4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 N11  C15 H161 H162
CONECT      C17    4 N14  C18 H171 H172
CONECT      C18    3 C17  C19  S26
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  C33
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  N27
CONECT      C25    3 C20  C24  S26
CONECT      S26    2 C18  C25
CONECT      N27    3 C24  C28  C32
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      C33    3 C22  C34  C41
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  N38  C41
CONECT      N38    3 C37  N39  H38
CONECT      N39    2 N38  C40
CONECT      C40    3 N39  C41  H40
CONECT      C41    3 C33  C37  C40
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4C    1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 N38
CONECT      H40    1 C40
END   
HET    KKR             76
HETSYN     KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyri
HETSYN   2 KKR midin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1
HETSYN   3 KKR ,4-dione
HETNAM     KKR 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-
HETNAM   2 KKR d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5
HETNAM   3 KKR -ene-1,4-dione
FORMUL      KKR    C30 H35 N7 O3 S1

RESIDUE   KKT     47
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAX    3 CAW  CBA  HAX
CONECT      CBA    3 CAX  CAZ  HBA
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAV    3 CAW  CAY  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CAB  SAH
CONECT      CAB    4 NAG HAB1 HAB2 HAB3
CONECT      SAH    4 NAG  OAC  OAQ  CAI
CONECT      OAC    1 SAH
CONECT      OAQ    1 SAH
CONECT      CAI    4 SAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAT HAK1 HAK2
CONECT      CAT    4 CAK HAT1 HAT2 HAT3
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
END   
HET    KKT             47
HETNAM     KKT N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 KKT in-5-yl)-N-methylbutane-1-sulfonamide
FORMUL      KKT    C16 H22 N4 O4 S1

RESIDUE   KLG     31
CONECT      O3     1 C10
CONECT      C10    3 O3   N1   C9
CONECT      N1     3 C10  O4   H13
CONECT      O4     2 N1   H14
CONECT      C9     4 C10  N2   H9   H9A
CONECT      N2     3 C9   S1   HN2
CONECT      S1     4 N2   O1   O2   C8
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C8     4 S1   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C3   C5
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C3   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C1   C4   H2
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H13    1 N1
CONECT      H14    1 O4
END   
HET    KLG             31
HETNAM     KLG N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide
FORMUL      KLG    C10 H14 N2 O4 S1

RESIDUE   KLH     38
CONECT      O4     1 C13
CONECT      C13    3 O4   N1   C1
CONECT      N1     3 C13  O2   H17
CONECT      O2     2 N1   H18
CONECT      C1     4 C13  N2   C3   H1
CONECT      N2     3 C1   C4   S1
CONECT      C4     4 N2   C6   H4   H4A
CONECT      C6     4 C4   C3   H6   H6A
CONECT      C3     4 C1   C6   H3   H3A
CONECT      S1     4 N2   O1   O3   C7
CONECT      O1     1 S1
CONECT      O3     1 S1
CONECT      C7     4 S1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C2   H10
CONECT      C2     3 C10  C5   H2
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C5   H12
CONECT      C5     3 C2   C12  H5
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H5     1 C5
CONECT      H17    1 N1
CONECT      H18    1 O2
END   
HET    KLH             38
HETNAM     KLH N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
FORMUL      KLH    C13 H18 N2 O4 S1

RESIDUE   KLI     69
CONECT      N01    3 C09  C12  C17
CONECT      N02    2 C15  C16
CONECT      N03    2 C15  O38
CONECT      N04    3 C07  C25  C28
CONECT      N05    3 C26  C27  C29
CONECT      C06    3 C07  C11  F43
CONECT      C07    3 N04  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C09  C11  C14
CONECT      C11    3 C06  C10  H11
CONECT      C12    3 N01  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C10  C13  O37
CONECT      C15    3 N02  N03  C13
CONECT      C16    3 N02  C30  O38
CONECT      C17    4 N01  C18  H17 H17A
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  F42
CONECT      C24    4 C21  F39  F40  F41
CONECT      C25    4 N04  C26  H25 H25A
CONECT      C26    4 N05  C25  H26 H26A
CONECT      C27    4 N05  C28  H27 H27A
CONECT      C28    4 N04  C27  H28 H28A
CONECT      C29    4 N05  H29 H29A H29B
CONECT      C30    4 C16  C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      O37    1 C14
CONECT      O38    2 N03  C16
CONECT      F39    1 C24
CONECT      F40    1 C24
CONECT      F41    1 C24
CONECT      F42    1 C23
CONECT      F43    1 C06
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    KLI             69
HETNAM     KLI 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-
HETNAM   2 KLI 4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)qu
HETNAM   3 KLI inolin-4(1H)-one
FORMUL      KLI    C31 H26 F5 N5 O2

RESIDUE   KLJ     35
CONECT      C1     4 C2   C8   H1   H1A
CONECT      N1     3 S1   C11  HN1
CONECT      O1     2 C5   C9
CONECT      S1     4 N1   O3   O5   C8
CONECT      C2     3 C1   C3   C6
CONECT      N2     3 O4   C10  H15
CONECT      O2     1 C10
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 N2   H16
CONECT      C5     3 O1   C4   C7
CONECT      O5     1 S1
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   H7
CONECT      C8     4 C1   S1   H8   H8A
CONECT      C9     4 O1   H9   H9A  H9B
CONECT      C10    3 N2   O2   C11
CONECT      C11    4 N1   C10  H11 H11A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 N2
CONECT      H16    1 O4
END   
HET    KLJ             35
HETNAM     KLJ N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glyc
HETNAM   2 KLJ inamide
FORMUL      KLJ    C11 H16 N2 O5 S1

RESIDUE   KLN     64
CONECT      N1     3 C1   C3   C4
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   H2
CONECT      C3     3 N1   C2   H3
CONECT      C4     4 N1   C5  H4C1 H4C2
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  H6
CONECT      C7     4 C6   O2  H7C1 H7C2
CONECT      O2     2 C5   C7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  CL2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C11
CONECT      C14    4 C6   O3  H141 H142
CONECT      O3     2 C14  C15
CONECT      C15    3 O3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N3     3 C18  C21  C24
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C21  N4  H221 H222
CONECT      N4     3 C22  C23  C25
CONECT      C23    4 N4   C24 H231 H232
CONECT      C24    4 N3   C23 H241 H242
CONECT      C25    3 N4   O4   C26
CONECT      O4     1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      CL2    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    KLN             64
HETNAM     KLN 1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IM
HETNAM   2 KLN IDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIP
HETNAM   3 KLN ERAZINE
FORMUL      KLN    C26 H28 Cl2 N4 O4

RESIDUE   KLS     26
CONECT      CAM    4 NAL HAM1 HAM2 HAM3
CONECT      NAL    3 CAM  CAK  HAL
CONECT      CAK    3 NAL  OAJ  NAN
CONECT      OAJ    1 CAK
CONECT      NAN    3 CAK  CAB  HAN
CONECT      CAB    3 NAN  NAA  NAC
CONECT      NAA    2 CAB  HAA
CONECT      NAC    3 CAB  CAD  HAC
CONECT      CAD    3 NAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAD  CAH  HAI
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
CONECT      HAL    1 NAL
CONECT      HAN    1 NAN
CONECT      HAA    1 NAA
CONECT      HAC    1 NAC
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    KLS             26
HETNAM     KLS 1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA
FORMUL      KLS    C9 H12 N4 O1

RESIDUE   KLT     33
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N1   C1
CONECT      O2     1 S1
CONECT      N1     3 S1   HN1 HN1A
CONECT      C1     3 S1   C2   C3
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   CL1  C4
CONECT      CL1    1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     4 C6   O8   C9   N2
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C14  O3   N2
CONECT      O3     1 C15
CONECT      N2     3 C7   C15  HN2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN2    1 N2
END   
HET    KLT             33
HETSYN     KLT chlorthalidone
HETNAM     KLT 2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-isoindol-1-yl]benze
HETNAM   2 KLT nesulfonamide
FORMUL      KLT    C14 H11 Cl1 N2 O4 S1

RESIDUE   KLV     26
CONECT      C      4 C1   H    HA   HB
CONECT      O      1 C3
CONECT      P      4 O2   O3   O4   O5
CONECT      C1     3 C    C2   C5
CONECT      O1     2 C3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 P    C8
CONECT      C3     3 O    O1   C2
CONECT      O3     2 P    HO3
CONECT      C4     3 O1   C5   C9
CONECT      O4     1 P
CONECT      C5     3 C1   C4   C6
CONECT      O5     2 P    HO5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O2   C7   C9
CONECT      C9     3 C4   C8   H9
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
xxCONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
END   
HET    KLV             26
HETSYN     KLV 4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
HETNAM     KLV 4-methylumbelliferyl phosphate
FORMUL      KLV    C10 H9 O6 P1

RESIDUE   KLW     19
CONECT      N      3 C7   HN   HNA
CONECT      C1     3 C2   C6   H1
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C8   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C8
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O1   C5
CONECT      C8     3 O2   O3   C4
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
END   
HET    KLW             19
HETNAM     KLW 2-carbamoylbenzoic acid
FORMUL      KLW    C8 H7 N1 O3

RESIDUE   KM0     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 CL19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C9   C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT     CL19    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    KM0             31
HETNAM     KM0 8-(benzyloxy)-5-chloroquinoline
FORMUL      KM0    C16 H12 Cl1 N1 O1

RESIDUE   KM1     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  CL20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 CL19
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C9   C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT     CL19    1 C12
CONECT     CL20    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    KM1             31
HETNAM     KM1 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
FORMUL      KM1    C16 H11 Cl2 N1 O1

RESIDUE   KMB     38
CONECT      C4     4 N4   C6   H41  H42
CONECT      N4     3 C4  HN41 HN42
CONECT      C6     3 C4   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   N3   C41
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     3 C8   C7   HN1
CONECT      C7     3 N1   O1   C41
CONECT      O1     1 C7
CONECT      C41    3 C3   C7   C5
CONECT      C5     3 C6   C41  H5
CONECT      C9     4 C2   S1   H91  H92
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    KMB             38
HETNAM     KMB 2-AMINO-6-AMINOMETHYL-8-PHENYLSULFANYLMETHYL-3H-QUINAZO
HETNAM   2 KMB LIN-4-ONE
FORMUL      KMB    C16 H16 N4 O1 S1

RESIDUE   KME     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   C10
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C9
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      C9     4 O7   H9   H9A  H9B
CONECT      C10    3 O2   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO1B    1 O1B
END   
HET    KME             40
HETNAM     KME (1E)-prop-1-en-1-yl 3-deoxy-7-O-methyl-alpha-D-manno-oc
HETNAM   2 KME t-2-ulopyranosidonic acid
FORMUL      KME    C12 H20 O8

RESIDUE   KMH     21
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB  HG1C HG2C HG3C
CONECT      CE     3 OF1  OF2  C2
CONECT      OF1    1 CE
CONECT      OF2    2 CE   HF2
CONECT      CA     4 CB   C   HA1C HA2C
CONECT      C      3 CA   C2   O
CONECT      C2     4 CE   C   H21C H22C
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HG3C    1 CG
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HF2    1 OF2
END   
HET    KMH             21
HETNAM     KMH (5S)-5-AMINO-3-OXO-HEXANOIC ACID
FORMUL      KMH    C6 H11 N1 O3

RESIDUE   KMP     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O24    2 C17  H24
CONECT      O27    2 C10  H27
CONECT      O29    2 C6   H29
CONECT      O30    2 C2   H30
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 O24
CONECT      H27    1 O27
CONECT      H29    1 O29
CONECT      H30    1 O30
END   
HET    KMP             31
HETSYN     KMP KAEMPHEROL
HETNAM     KMP 3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
FORMUL      KMP    C15 H10 O6

RESIDUE   KMT     17
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     3 C1   O5   C3
CONECT      O5     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   C5
CONECT      C5     4 S1   H51  H52  H53
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    KMT             17
HETNAM     KMT 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID
FORMUL      KMT    C5 H8 O3 S1

RESIDUE   KMY     20
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    3 C02  O04  H03
CONECT      O04    2 N03  H04
CONECT      C05    3 C02  S06  C13
CONECT      S06    2 C05  C07
CONECT      C07    3 S06  C08  C12
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  C13
CONECT      C13    3 C05  C12  CL
CONECT      CL     1 C13
CONECT      H03    1 N03
CONECT      H04    1 O04
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    KMY             20
HETNAM     KMY 3-chlorobenzothiophene-2-carbohydroxamic acid
FORMUL      KMY    C9 H6 Cl1 N1 O2 S1

RESIDUE   KN0     43
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  NAI
CONECT      CAF    3 CAA  CAE  CAY
CONECT      CAG    3 CAD  NAH  CAJ
CONECT      NAH    2 CAG  NAI
CONECT      NAI    3 CAE  NAH  CAK
CONECT      CAJ    3 CAG  CAL  CAP
CONECT      CAK    4 NAI  CAS  HAK HAKA
CONECT      CAL    3 CAJ  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  OAR
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAJ  CAO  OAQ
CONECT      OAQ    2 CAP HOAQ
CONECT      OAR    2 CAN HOAR
CONECT      CAS    3 CAK  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      CAY    4 CAF  FAZ  FBA  FBB
CONECT      FAZ    1 CAY
CONECT      FBA    1 CAY
CONECT      FBB    1 CAY
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    KN0             43
HETNAM     KN0 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene
HETNAM   2 KN0 -1,3-diol
FORMUL      KN0    C21 H15 F3 N2 O2

RESIDUE   KN1     37
CONECT      CAA    3 CAG HAA1 HAA2
CONECT      CAG    3 CAA  CAN  HAG
CONECT      CAN    4 CAG  NAW HAN1 HAN2
CONECT      NAW    3 CAN  NAO  CAV
CONECT      NAO    2 NAW  CAS
CONECT      CAV    3 NAW  CAT  CAU
CONECT      CAT    3 CAV  CAX  CAJ
CONECT      CAX    4 CAT  FAE  FAF  FAD
CONECT      FAE    1 CAX
CONECT      FAF    1 CAX
CONECT      FAD    1 CAX
CONECT      CAJ    3 CAT  CAH  HAJ
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAL    3 CAH  CAU  HAL
CONECT      CAU    3 CAV  CAL  CAS
CONECT      CAS    3 NAO  CAU  CAR
CONECT      CAR    3 CAS  CAK  CAQ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAP  HAI
CONECT      CAP    3 CAI  OAB  CAM
CONECT      OAB    2 CAP HOAB
CONECT      CAM    3 CAP  CAQ  HAM
CONECT      CAQ    3 CAR  CAM  OAC
CONECT      OAC    2 CAQ HOAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAG    1 CAG
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT     HOAB    1 OAB
CONECT      HAM    1 CAM
CONECT     HOAC    1 OAC
END   
HET    KN1             37
HETNAM     KN1 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-
HETNAM   2 KN1 1,3-diol
FORMUL      KN1    C17 H13 F3 N2 O2

RESIDUE   KN2     28
CONECT      OAC    2 CAN HOAC
CONECT      CAN    3 OAC  CAH  CAO
CONECT      CAH    3 CAN  CAL  HAH
CONECT      CAL    3 CAH  OAA  CAD
CONECT      OAA    2 CAL HOAA
CONECT      CAD    3 CAL  CAE  HAD
CONECT      CAE    3 CAD  CAO  HAE
CONECT      CAO    3 CAN  CAE  CAP
CONECT      CAP    3 CAO  CAR  N1J
CONECT      CAR    3 CAP  CAG  CAQ
CONECT      CAG    3 CAR  CAF  HAG
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAM    3 CAF  OAB  CAI
CONECT      OAB    2 CAM HOAB
CONECT      CAI    3 CAM  CAQ  HAI
CONECT      CAQ    3 CAR  CAI  N1K
CONECT      N1K    3 CAQ  N1J HN1K
CONECT      N1J    2 CAP  N1K
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT     HOAB    1 OAB
CONECT      HAI    1 CAI
CONECT     HN1K    1 N1K
END   
HET    KN2             28
HETNAM     KN2 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL
FORMUL      KN2    C13 H10 N2 O3

RESIDUE   KN3     43
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAG
CONECT      CAE    3 CAD  CAF  NAI
CONECT      CAF    3 CAA  CAE  CAW
CONECT      CAG    3 CAD  NAH  CAJ
CONECT      NAH    2 CAG  NAI
CONECT      NAI    3 CAE  NAH  CAK
CONECT      CAJ    3 CAG  CAP  CAT
CONECT      CAK    4 NAI  CAL  HAK HAKA
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  CAO
CONECT      CAN    4 CAM  HAN HANA HANB
CONECT      CAO    4 CAM  HAO HAOA HAOB
CONECT      CAP    3 CAJ  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  OAV
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAJ  CAS  OAU
CONECT      OAU    2 CAT HOAU
CONECT      OAV    2 CAR HOAV
CONECT      CAW    4 CAF  FAX  FAY  FAZ
CONECT      FAX    1 CAW
CONECT      FAY    1 CAW
CONECT      FAZ    1 CAW
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT     HOAU    1 OAU
CONECT     HOAV    1 OAV
END   
HET    KN3             43
HETNAM     KN3 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-ind
HETNAM   2 KN3 azol-3-yl]benzene-1,3-diol
FORMUL      KN3    C19 H17 F3 N2 O2

RESIDUE   KNA     29
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    KNA             29
HETNAM     KNA nonanoic acid
FORMUL      KNA    C9 H18 O2

RESIDUE   KNB     19
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    H21
CONECT      CB     4 CA   S   H111 H112
CONECT      S      4 CB   O2   CS   O1
CONECT      O2     1 S
CONECT      CS     4 S   H281 H282 H283
CONECT      O1     1 S
CONECT      N      3 CA   HN1  H2
CONECT      H21    1 CA
CONECT     H111    1 CB
CONECT     H112    1 CB
CONECT     H281    1 CS
CONECT     H282    1 CS
CONECT     H283    1 CS
CONECT      HN1    1 N
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    KNB             19
HETNAM     KNB 3-(methylsulfonyl)-L-alanine
FORMUL      KNB    C4 H9 N1 O4 S1

RESIDUE   KNC     69
CONECT      C2     4 C3   C1   N6   H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O8   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O1  H6C1 H6C2
CONECT      C7     4 C8   C12  N3   H7
CONECT      C8     4 C7   C9   O11  H8
CONECT      C9     4 C8   C10  O10  H9
CONECT      C10    4 C9   C11  O9   HD
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C7   C11 H121 H122
CONECT      C13    4 C14  O11  O12  HA
CONECT      C14    4 C13  C15  O13  H14
CONECT      C15    4 C14  C16  N4   H15
CONECT      C16    4 C15  C17  O14  H16
CONECT      C17    4 C16  C18  O12  H17
CONECT      C18    4 C17  O15 H181 H182
CONECT      N2     3 C11 H2N1 H2N2
CONECT      N3     3 C7  H3N1 H3N2
CONECT      N4     3 C15 H4N1 H4N2
CONECT      C1     4 C2   O5   O9   H1
CONECT      O5     2 C5   C1
CONECT      O7     2 C3   HG
CONECT      O8     2 C4   HF
CONECT      O9     2 C10  C1
CONECT      O1     2 C6   HE
CONECT      O10    2 C9   H10
CONECT      O11    2 C8   C13
CONECT      O12    2 C13  C17
CONECT      O13    2 C14  H13
CONECT      O14    2 C16  HB
CONECT      O15    2 C18  HC
CONECT      N6     3 C2  H6N1 H6N2
CONECT      H13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HA     1 C13
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H16    1 C16
CONECT      HB     1 O14
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HC     1 O15
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 O10
CONECT      HD     1 C10
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      HE     1 O1
CONECT      HF     1 O8
CONECT      H3     1 C3
CONECT      HG     1 O7
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    KNC             69
HETNAM     KNC KANAMYCIN C
FORMUL      KNC    C18 H36 N4 O11

RESIDUE   KNI     87
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N1   H5
CONECT      C6     3 C3   C7   O1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C11  O1  H101 H102
CONECT      C11    3 C10  O3   N2
CONECT      N1     2 C1   C5
CONECT      O1     2 C6   C10
CONECT      O3     1 C11
CONECT      N2     3 C11  C26  HN2
CONECT      C26    4 N2   C12  C13  H26
CONECT      C12    4 C26  S1  H121 H122
CONECT      S1     2 C12  C27
CONECT      C27    4 S1  H271 H272 H273
CONECT      C13    3 C26  O6   N3
CONECT      O6     1 C13
CONECT      C17    3 O4   C15  N4
CONECT      N3     3 C13  C14  HN3
CONECT      O4     1 C17
CONECT      C15    4 C17  C14  O2   H15
CONECT      C28    3 C16  C29  C33
CONECT      C16    4 C28  C14 H161 H162
CONECT      C31    3 C30  C32  H31
CONECT      C14    4 N3   C15  C16  H14
CONECT      O2     2 C15  HO2
CONECT      C29    3 C28  C30  H29
CONECT      C33    3 C28  C32  H33
CONECT      C30    3 C31  C29  H30
CONECT      C32    3 C31  C33  H32
CONECT      N4     3 C17  C20  C18
CONECT      C20    4 N4   S2  H201 H202
CONECT      C18    4 N4   C19  C21  H18
CONECT      C19    4 C18  S2  H191 H192
CONECT      S2     2 C20  C19
CONECT      C21    3 C18  O5   N5
CONECT      O5     1 C21
CONECT      N5     3 C21  C22  HN5
CONECT      C22    4 N5   C23  C24  C25
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H26    1 C26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN3    1 N3
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 C31
CONECT      H14    1 C14
CONECT      HO2    1 O2
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN5    1 N5
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    KNI             87
HETSYN     KNI KNI-272, (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYAC
HETSYN   2 KNI ETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE
HETNAM     KNI (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquino
HETNAM   2 KNI lin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-pheny
HETNAM   3 KNI lbutanoyl]-1,3-thiazolidine-4-carboxamide
FORMUL      KNI    C33 H41 N5 O6 S2

RESIDUE   KNJ     80
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C5
CONECT      C7     3 C5   C6   C8
CONECT      N1     3 C4   HN1 HN1A
CONECT      C5     3 C4   C7   H5
CONECT      C6     4 C7   H6   H6A  H6B
CONECT      C8     3 C2   C7   O1
CONECT      O1     2 C8   C9
CONECT      C9     4 O1   C10  H9   H9A
CONECT      C10    3 C9   O6   N3
CONECT      O6     1 C10
CONECT      C20    3 O4   C19  N4
CONECT      N3     3 C10  C11  HN3
CONECT      O4     1 C20
CONECT      C19    4 C20  C11  O2   H19
CONECT      C13    3 C12  C14  C18
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C16    3 C15  C17  H16
CONECT      C11    4 N3   C19  C12  H11
CONECT      O2     2 C19  HO2
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C17  H18
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C16  C18  H17
CONECT      C26    3 O5   C21  N5
CONECT      N4     3 C20  C21  C25
CONECT      O5     1 C26
CONECT      C21    4 C26  N4   C22  H21
CONECT      C22    4 C21  C23  C24  S2
CONECT      C25    4 N4   S2   H25 H25A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  H24 H24A H24B
CONECT      S2     2 C22  C25
CONECT      N5     3 C26  C27  HN5
CONECT      C27    4 N5   C28  H27 H27A
CONECT      C28    3 C27  C30  C29
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C29    3 C28  H29 H29A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      HN5    1 N5
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    KNJ             80
HETSYN     KNJ KNI-1689
HETNAM     KNJ (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl
HETNAM   2 KNJ ]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-m
HETNAM   3 KNJ ethylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide
FORMUL      KNJ    C30 H40 N4 O5 S1

RESIDUE   KNL     19
CONECT      CL1    1 C5
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   C6
CONECT      CL2    1 C7
CONECT      O3     1 C1
CONECT      C1     3 O1   O3   C2
CONECT      C2     4 O2   C1   H2   H3
CONECT      C3     3 C4   C8   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 CL1  C4   C6
CONECT      C6     3 O2   C5   C7
CONECT      C7     3 CL2  C6   C8
CONECT      C8     3 C3   C7   H6
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C8
END   
HET    KNL             19
HETNAM     KNL (2,6-dichlorophenoxy)acetic acid
FORMUL      KNL    C8 H6 Cl2 O3

RESIDUE   KNN     20
CONECT      N1     3 C1   H1   H11
CONECT      C1     4 N1   C2   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C3   H8   H9   H10
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 N1
END   
HET    KNN             20
HETNAM     KNN 1-(2-methylphenyl)methanamine
FORMUL      KNN    C8 H11 N1

RESIDUE   KNP     19
CONECT      F1     1 C5
CONECT      F2     1 C7
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   C6
CONECT      O3     1 C1
CONECT      C1     3 O1   O3   C2
CONECT      C2     4 O2   C1   H2   H3
CONECT      C3     3 C4   C8   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 F1   C4   C6
CONECT      C6     3 O2   C5   C7
CONECT      C7     3 F2   C6   C8
CONECT      C8     3 C3   C7   H6
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C8
END   
HET    KNP             19
HETNAM     KNP (2,6-difluorophenoxy)acetic acid
FORMUL      KNP    C8 H6 F2 O3

RESIDUE   KO1     31
CONECT      OA1    2 C1  HOA1
CONECT      C1     3 OA1  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O6   C3   O2
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT     HOA1    1 OA1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    KO1             31
HETNAM     KO1 D-glycero-alpha-D-talo-oct-2-ulopyranosonic acid
FORMUL      KO1    C8 H14 O9

RESIDUE   KO2     38
CONECT      C1     3 O1B  C2   O1A
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O6   C3   O2
CONECT      O6     2 C2   C6
CONECT      C6     4 O6   C7   C5   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   O8   H8   H8A
CONECT      O8     2 C8   HO8
CONECT      O7     2 C7   HO7
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   C9
CONECT      C11    3 C10  H11 H11A
CONECT      C10    3 C11  C9   H10
CONECT      C9     4 O2   C10  H9   H9A
CONECT      O1A    1 C1
CONECT     HO1B    1 O1B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    KO2             38
HETNAM     KO2 prop-2-en-1-yl D-glycero-alpha-D-talo-oct-2-ulopyranosi
HETNAM   2 KO2 donic acid
FORMUL      KO2    C11 H18 O9

RESIDUE   KO4     13
CONECT      K      4 O1   O2   O3   O4
CONECT      O1     3 K    H11  H12
CONECT      O2     3 K    H21  H22
CONECT      O3     3 K    H31  H32
CONECT      O4     3 K    H41  H42
CONECT      H11    1 O1
CONECT      H12    1 O1
CONECT      H21    1 O2
CONECT      H22    1 O2
CONECT      H31    1 O3
CONECT      H32    1 O3
CONECT      H41    1 O4
CONECT      H42    1 O4
END   
HET    KO4             13
HETNAM     KO4 POTASSIUM ION, 4 WATERS COORDINATED
FORMUL      KO4    H8 K1 O4

RESIDUE   KOB     34
CONECT      C13    3 C12  C8   HD2
CONECT      C12    3 C13  C11  HE2
CONECT      C11    3 C12  F11  C10
CONECT      F11    1 C11
CONECT      C10    3 C11  C9   HE1
CONECT      C9     3 C10  C8   HD1
CONECT      C8     3 C13  C9   N8
CONECT      N8     3 C8   C7   HAD
CONECT      C7     3 N8   S7   N7
CONECT      S7     1 C7
CONECT      N7     3 C7   N6   HAC
CONECT      N6     3 N7   C6   HAB
CONECT      C6     3 N6   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N3   C2
CONECT      N3     3 C3   O3B  O3A
CONECT      O3B    1 N3
CONECT      O3A    1 N3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   N1
CONECT      N1     3 C1   O1B  O1A
CONECT      O1B    1 N1
CONECT      O1A    1 N1
CONECT      HE1    1 C10
CONECT      HE2    1 C12
CONECT      HD2    1 C13
CONECT      HD1    1 C9
CONECT      HAD    1 N8
CONECT      HAC    1 N7
CONECT      HAB    1 N6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    KOB             34
HETNAM     KOB 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbot
HETNAM   2 KOB hioamide
FORMUL      KOB    C13 H10 F1 N5 O4 S1

RESIDUE   KOJ     16
CONECT      C1     3 C2   O5   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   H2
CONECT      O3     1 C3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H2     1 O2
CONECT      H6     1 O6
END   
HET    KOJ             16
HETNAM     KOJ 5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE
FORMUL      KOJ    C6 H6 O4

RESIDUE   KOL     53
CONECT      C1     3 C3   O6   H1
CONECT      C2     3 C5   S14  C18
CONECT      C3     4 C1   C4   C7   H3
CONECT      C4     4 C3   N10  C18  H4
CONECT      C5     3 C2   N10  C11
CONECT      O6     1 C1
CONECT      C7     4 C3   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      N10    3 C4   C5  HN10
CONECT      C11    3 C5   O12  O13
CONECT      O12    2 C11 HO12
CONECT      O13    1 C11
CONECT      S14    2 C2   C15
CONECT      C15    4 S14  C16  C21  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N19  C22  H17
CONECT      C18    4 C2   C4   C20  H18
CONECT      N19    3 C17  C21 HN19
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C15  N19  H21 H21A
CONECT      C22    3 C17  N23  O24
CONECT      N23    3 C22  C25  C26
CONECT      O24    1 C22
CONECT      C25    4 N23  H25 H25A H25B
CONECT      C26    4 N23  H26 H26A H26B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT     HO12    1 O12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    KOL             53
HETSYN     KOL Meropenem, open form
HETNAM     KOL (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y
HETNAM   2 KOL l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met
HETNAM   3 KOL hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      KOL    C17 H27 N3 O5 S1

RESIDUE   KOM     29
CONECT      O15    1 C13
CONECT      C13    3 O15  O14  C12
CONECT      O14    2 C13  C4
CONECT      C4     3 O14  C5   C3
CONECT      C5     3 C4   O9   C6
CONECT      O9     2 C5   HO9
CONECT      C6     3 C5   O10  C1
CONECT      O10    2 C6  HO10
CONECT      C1     3 C6   C2   H1
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C3   C18
CONECT      C3     3 C4   C11  C2
CONECT      C2     3 C1   C3   H2
CONECT      C18    3 C11  C24  C20
CONECT      C24    3 C18  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C18  C21  H20
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    KOM             29
HETSYN     KOM 4-phenyl-7,8-dihydroxycoumarine
HETNAM     KOM 7,8-dihydroxy-4-phenyl-2H-chromen-2-one
FORMUL      KOM    C15 H10 O4

RESIDUE   KOP     11
CONECT      P      4 O4   O1P  O2P  O3P
CONECT      C1     4 O4   H1   H1A  H1B
CONECT      O4     2 P    C1
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    KOP             11
HETNAM     KOP methyl dihydrogen phosphate
FORMUL      KOP    C1 H5 O4 P1

RESIDUE   KOR     32
CONECT      OAO    2 CAN  HAO
CONECT      CAN    3 OAO  OAQ  CAJ
CONECT      OAQ    1 CAN
CONECT      CAJ    4 CAN  NAK  CAI  HAJ
CONECT      NAK    3 CAJ HAK1 HAK2
CONECT      CAI    4 CAJ  CAH HAI3 HAI2
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      OAA    1 SAE
CONECT      CAH    4 CAI  SAG HAH3 HAH2
CONECT      SAG    2 CAH  NAF
CONECT      NAF    3 SAG  SAE  HAF
CONECT      SAE    3 OAA  NAF  CB
CONECT      CB     4 SAE  CA   HB3  HB2
CONECT      CA     4 C    N    CB   HA
CONECT      HAO    1 OAO
CONECT      HAJ    1 CAJ
CONECT     HAK1    1 NAK
CONECT     HAK2    1 NAK
CONECT     HAI3    1 CAI
CONECT     HAI2    1 CAI
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HAH3    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAF    1 NAF
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
END   
HET    KOR             32
HETSYN     KOR N-THIOSULFOXIMIDE
HETNAM     KOR L-HOMOCYSTEINE-S-N-S-L-CYSTEINE
FORMUL      KOR    C7 H15 N3 O5 S2

RESIDUE   KOS     92
CONECT      C27    4 O6  H271 H272 H273
CONECT      O6     2 C27  C12
CONECT      C12    4 O6   C13  C11  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C28  C15  H14
CONECT      C28    4 C14 H281 H282 H283
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  N29  C18
CONECT      N29    3 C17  C30  H29
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32 H331 H332 H333
CONECT      C34    4 N32 H341 H342 H343
CONECT      C18    3 C17  O8   C19
CONECT      O8     1 C18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N1   C21
CONECT      N1     3 C20  C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C22  C3
CONECT      C22    4 C2  H221 H222 H223
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   O2   C7   H6
CONECT      O2     2 C6   C23
CONECT      C23    4 O2  H231 H232 H233
CONECT      C7     4 C6   O3   C8   H7
CONECT      O3     2 C7   C24
CONECT      C24    3 O3   N2   O4
CONECT      N2     3 C24 HN21 HN22
CONECT      O4     1 C24
CONECT      C8     3 C7   C25  C9
CONECT      C25    4 C8  H251 H252 H253
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C26  C11  H10
CONECT      C26    4 C10 H261 H262 H263
CONECT      C11    4 C12  C10  O5   H11
CONECT      O5     2 C11  HO5
CONECT      C21    3 C16  C20  O9
CONECT      O9     1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H29    1 N29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H11    1 C11
CONECT      HO5    1 O5
END   
HET    KOS             92
HETSYN     KOS 17-DMAG
HETNAM     KOS 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYC
HETNAM   2 KOS IN
FORMUL      KOS    C32 H48 N4 O8

RESIDUE   KOT     39
CONECT      C14    3 C13  C9   H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   C7   N3
CONECT      C7     3 C8   N1   H7
CONECT      N3     2 C8   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C7   N2   C1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    KOT             39
HETNAM     KOT 1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
FORMUL      KOT    C14 H17 N3 O5

RESIDUE   KOU     37
CONECT      C      3 O    CA   OXT
CONECT      N      2 CA   C4A
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   HOG
CONECT      O1P    2 P   HO1P
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      C4A    3 N    C4   H4A
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H5A H5AA
CONECT      OXT    2 C   HOXT
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOG    1 OG
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
xxCONECT     HO2P    1 O2P
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HOXT    1 OXT
END   
HET    KOU             37
HETNAM     KOU (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   2 KOU din-4-yl}methylidene)-L-serine
FORMUL      KOU    C11 H15 N2 O8 P1

RESIDUE   KOV     45
CONECT      S      2 C9   C13
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     2 O1   C2
CONECT      O1     2 C1   N1
CONECT      C2     3 N1   C3   C7
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C3   C6
CONECT      C3     3 C2   O2   C4
CONECT      N3     3 C9   C10  C11
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C15  HN4 HN4A
CONECT      O4     1 C10
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C14  C15
CONECT      C6     3 O2   C5   H6
CONECT      O6     1 C15
CONECT      C7     3 C2   N2   O3
CONECT      O7     2 C16  HO7
CONECT      C8     4 N2   C9   C10  H8
CONECT      O8     1 C16
CONECT      C9     4 S    N3   C8   H9
CONECT      C10    3 N3   O4   C8
CONECT      C11    3 N3   C12  C16
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 S    C12  H13 H13A
CONECT      C14    4 O5   C12  H14 H14A
CONECT      C15    3 N4   O5   O6
CONECT      C16    3 O7   O8   C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    KOV             45
HETSYN     KOV Cefuroxime
HETNAM     KOV (6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl
HETNAM   2 KOV )-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyc
HETNAM   3 KOV lo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      KOV    C16 H16 N4 O8 S1

RESIDUE   KPA     21
CONECT      OA     1 CA
CONECT      CA     3 OA   C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CP   HG1  HG2
CONECT      CP     4 CG   P    HP1  HP2
CONECT      P      4 CP   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HP1    1 CP
CONECT      HP2    1 CP
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    KPA             21
HETNAM     KPA 2-OXO-5-PHOSPHONOPENTANOIC ACID
FORMUL      KPA    C5 H9 O6 P1

RESIDUE   KPC     21
CONECT      CAK    4 CAJ HAK1 HAK2 HAK3
CONECT      CAJ    3 CAK  OAC  CAI
CONECT      OAC    1 CAJ
CONECT      CAI    4 CAJ  SAH HAI1 HAI2
CONECT      SAH    2 CAI  CAG
CONECT      CAG    4 SAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  SAE HAF1 HAF2
CONECT      SAE    4 CAF  OAD  OAL  OAB
CONECT      OAD    1 SAE
CONECT      OAL    2 SAE HAL1
CONECT      OAB    1 SAE
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAL1    1 OAL
END   
HET    KPC             21
HETNAM     KPC (2-[2-KETOPROPYLTHIO]ETHANESULFONATE
FORMUL      KPC    C5 H10 O4 S2

RESIDUE   KPG     30
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      C1     4 C2   O11  O12  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 P    C6
CONECT      O11    2 C1  HO11
CONECT      O12    2 C1  HO12
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HO11    1 O11
CONECT     HO12    1 O12
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      H1     1 C1
END   
HET    KPG             30
HETNAM     KPG [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydro
HETNAM   2 KPG gen phosphate
FORMUL      KPG    C6 H13 O10 P1

RESIDUE   KPH     26
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   C1   O3
CONECT      O2     2 P1   H1
CONECT      C1     4 P1   N1   C2   H2
CONECT      N1     3 C1   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      C4     4 C3   C5   H9   H10
CONECT      C5     4 C4   N2   H11  H12
CONECT      N2     3 C5   H13  H14
CONECT      O3     2 P1   H15
CONECT      H1     1 O2
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 N2
CONECT      H14    1 N2
xxCONECT      H15    1 O3
END   
HET    KPH             26
HETNAM     KPH [(1R)-1,5-diaminopentyl]phosphonic acid
FORMUL      KPH    C5 H15 N2 O3 P1

RESIDUE   KPI     31
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     2 CE   CX1
CONECT      CX1    3 NZ   C1   CX2
CONECT      C1     4 CX1  H1   H1A  H1B
CONECT      CX2    3 CX1  O1   O2
CONECT      O1     2 CX2  HO1
CONECT      O2     1 CX2
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
END   
HET    KPI             31
HETNAM     KPI (2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino
HETNAM   2 KPI ]hexanoic acid
FORMUL      KPI    C9 H16 N2 O4

RESIDUE   KPK     47
CONECT      O27    1 C24
CONECT      C24    3 O27  O26  C20
CONECT      O26    2 C24  H1
CONECT      C20    4 C24  C16  H2   H3
CONECT      C16    4 C20  C12  H4   H5
CONECT      C12    4 C16  S8   H6   H7
CONECT      S8     2 C12  C3
CONECT      C3     3 S8   N7   N1
CONECT      N7     2 C3   C5
CONECT      C5     3 N7   C10  C2
CONECT      C10    3 C5   C15  H8
CONECT      C15    3 C10  C11  H9
CONECT      C11    3 C15  C6   H10
CONECT      C6     3 C11  C2   H11
CONECT      C2     3 C5   C6   N1
CONECT      N1     3 C3   C2   C4
CONECT      C4     4 N1   C9   H12  H13
CONECT      C9     3 C4   C14  C13
CONECT      C14    3 C9   S19  H14
CONECT      S19    2 C14  C17
CONECT      C17    3 S19  C21  C13
CONECT      C21    3 C17  C25  H15
CONECT      C25    3 C21  C22  H16
CONECT      C22    3 C25  C18  H17
CONECT      C18    3 C22  C13  C23
CONECT      C13    3 C9   C17  C18
CONECT      C23    4 C18  H18  H19  H20
CONECT      H1     1 O26
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C10
CONECT      H9     1 C15
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C14
CONECT      H15    1 C21
CONECT      H16    1 C25
CONECT      H17    1 C22
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
END   
HET    KPK             47
HETNAM     KPK 4-({1-[(4-methyl-1-benzothiophen-3-yl)methyl]-1H-benzim
HETNAM   2 KPK idazol-2-yl}sulfanyl)butanoic acid
FORMUL      KPK    C21 H20 N2 O2 S2

RESIDUE   KPL     20
CONECT      O2     1 C5
CONECT      C5     3 O2   C6   C2
CONECT      C6     3 C5   O4   O3
CONECT      O4     1 C6
CONECT      O3     2 C6   HO3
CONECT      C2     4 C5   C3   C1   C4
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   H11  H12  H13
CONECT      C4     4 C2   O1   H41  H42
CONECT      O1     2 C4   HO1
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
END   
HET    KPL             20
HETSYN     KPL 2-DEHYDROPANTOATE
HETNAM     KPL KETOPANTOATE
FORMUL      KPL    C6 H10 O4

RESIDUE   KPN     41
CONECT      C'     3 O1'  C5'  O3
CONECT      C1     3 N1   C2   H1
CONECT      N1     2 C1   C5
CONECT      C2     3 C1   C3   C8'
CONECT      N2     2 C6   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      N1'    3 C2' HN1' HN1A
CONECT      O1'    1 C'
CONECT      C10    3 N2   C9   H10
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  N4'  H3' H3'A
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 C'   N4'  H5' H5'A
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C2   C7'  H8' H8'A
CONECT      O3     2 C'   H18
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN1'    1 N1'
CONECT     HN1A    1 N1'
CONECT      H10    1 C10
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      H18    1 O3
END   
HET    KPN             41
HETNAM     KPN N-(2-aminoethyl)-N-(2,2'-bipyridin-5-ylacetyl)glycine
FORMUL      KPN    C16 H18 N4 O3

RESIDUE   KPS     36
CONECT      O3T    2 P    H1
CONECT      P      4 O3T  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  H6
CONECT      C3'    4 C4'  O3'  C2'  H7
CONECT      O3'    2 C3'  H8
CONECT      C2'    4 C3'  O2'  C1'  H9
CONECT      O2'    2 C2'  H10
CONECT      C1'    4 C2'  C5   H11  H12
CONECT      C5     3 C1'  C6   C4
CONECT      C6     3 C5   N1   H14
CONECT      N1     3 C6   C2   H13
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H15
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      H1     1 O3T
CONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      H14    1 C6
CONECT      H15    1 N3
CONECT      H13    1 N1
END   
HET    KPS             36
HETSYN     KPS 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-
HETSYN   2 KPS 5-O-phosphono-D-ribitol
HETNAM     KPS pseudouridine 5'-phosphate, linear
FORMUL      KPS    C9 H15 N2 O9 P1

RESIDUE   KPT     38
CONECT      C36    4 O4   O3   H1   H21
CONECT      O4     2 C36  C17
CONECT      O3     2 C36  C18
CONECT      C18    3 O3   C13  C17
CONECT      C13    3 C18  C14  C12
CONECT      C14    3 C13  N    H2
CONECT      C17    3 O4   C18  C16
CONECT      C16    3 C17  C15  H3
CONECT      C15    3 C16  C12  H4
CONECT      C12    3 C13  C15  C11
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  N    C6
CONECT      N      3 C14  C10  C9
CONECT      C9     4 N    C8   H6   H7
CONECT      C8     4 C9   C5   H8   H9
CONECT      C6     3 C10  C5   C7
CONECT      C5     3 C8   C6   C4
CONECT      C4     3 C5   C2   H10
CONECT      C7     3 C6   C3   H11
CONECT      C3     3 C7   C2   O1
CONECT      C2     3 C4   C3   O2
CONECT      O2     2 C2   C1
CONECT      O1     2 C3   C1
CONECT      C1     4 O2   O1   H12  H14
CONECT      H1     1 C36
CONECT      H21    1 C36
CONECT      H2     1 C14
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C11
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C4
CONECT      H11    1 C7
CONECT      H12    1 C1
CONECT      H14    1 C1
END   
HET    KPT             38
HETSYN     KPT Coptisine
HETNAM     KPT 6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino
HETNAM   2 KPT [3,2-a]isoquinolin-5-ium
FORMUL      KPT    C19 H14 N1 O4 1+

RESIDUE   KPV     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  O3
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      O3     1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
END   
HET    KPV             26
HETSYN     KPV 2-OXO-5-PHENYLPENTANOIC ACID
HETNAM     KPV 5-PHENYL-2-KETO-VALERIC ACID
FORMUL      KPV    C11 H12 O3

RESIDUE   KPY     29
CONECT      NZ     2 CE   CI
CONECT      CE     4 NZ   CD  HE1C HE2C
CONECT      CD     4 CE   SG  HD1C HD2C
CONECT      SG     2 CD   CB
CONECT      CB     4 SG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OL1    2 CL   HL1
CONECT      CL     3 OL1  OL2  CI
CONECT      OL2    1 CL
CONECT      CI     3 NZ   CL   CK
CONECT      CK     4 CI  HK1C HK2C HK3C
CONECT      OXT    2 C    HXT
CONECT     HE1C    1 CE
CONECT     HE2C    1 CE
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HL1    1 OL1
CONECT     HK1C    1 CK
CONECT     HK2C    1 CK
CONECT     HK3C    1 CK
END   
HET    KPY             29
HETSYN     KPY PYRUVOYL-L-THIALYSINE
HETNAM     KPY (2R)-2-AZANYL-3-[2-[(E)-(1-OXIDANYL-1-OXIDANYLIDENE-PRO
HETNAM   2 KPY PAN-2-YLIDENE)AMINO]ETHYLSULFANYL]PROPANOIC ACID
FORMUL      KPY    C8 H14 N2 O4 S1

RESIDUE   KQ7     77
CONECT      C1     4 N2   C6   H1   H1A
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   O5   H4   H4A
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   H6   H6A
CONECT      C7     3 N2   N8   C12
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  N23
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C19  H22 H22A H22B
CONECT      N23    3 C20  C24 HN23
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  N32
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H31
CONECT      N32    3 C29  C33 HN32
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  N39  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  N39  H38 H38A
CONECT      N39    3 C35  C38  C40
CONECT      C40    4 N39  H40 H40A H40B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    KQ7             77
HETSYN     KQ7 N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]ami
HETSYN   2 KQ7 no}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-
HETSYN   3 KQ7 4-carboxamide
HETNAM     KQ7 N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]
HETNAM   2 KQ7 amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl
HETNAM   3 KQ7 }amino)pyridine-3-carboxamide
FORMUL      KQ7    C30 H37 N7 O3

RESIDUE    KR      1
END   
HET    KR               1
HETNAM     KR  KRYPTON
FORMUL      KR     Kr1

RESIDUE   KR1     51
CONECT      C1     2 N1   C3
CONECT      F1     1 C21
CONECT      N1     1 C1
CONECT      O1     1 C8
CONECT      C2     3 C3   C7   H2
CONECT      N2     3 C12  C13  HN2
CONECT      O2     1 C12
CONECT      C3     3 C1   C2   C4
CONECT      N3     3 C9   C13  C17
CONECT      O3     1 C13
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C20  HN4 HN4A
CONECT      C5     3 C4   C6   C8
CONECT      N5     2 C20  C21
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C10
CONECT      C8     3 O1   C5   C9
CONECT      C9     3 N3   C8   C11
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    3 C9   C12  C14
CONECT      C12    3 N2   O2   C11
CONECT      C13    3 N2   N3   O3
CONECT      C14    4 C11  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 N3   C18  H17 H17A
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N4   N5   C19
CONECT      C21    3 F1   N5   C22
CONECT      C22    3 C18  C21  H22
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
END   
HET    KR1             51
HETNAM     KR1 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methy
HETNAM   2 KR1 lethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carb
HETNAM   3 KR1 onyl)-5-methylbenzonitrile
FORMUL      KR1    C22 H20 F1 N5 O3

RESIDUE   KR2     54
CONECT      CAY    3 CBC  CAX  HAY
CONECT      CBC    3 CAY  CBB  HBC
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBA    3 CBB  CAZ  HBA
CONECT      CAZ    3 CBA  CAX  HAZ
CONECT      CAX    3 CAY  CAZ  CAW
CONECT      CAW    3 CAX  OAA  NAR
CONECT      OAA    1 CAW
CONECT      NAR    3 CAW  CAV  NAQ
CONECT      CAV    4 NAR  CDD HAV1 HAV2
CONECT      CDD    4 CAV  CNN HDD1 HDD2
CONECT      CNN    4 CDD  CAT HNN1 HNN2
CONECT      CAT    4 CNN  CAS HAT1 HAT2
CONECT      CAS    4 CAT  NAQ HAS1 HAS2
CONECT      NAQ    3 NAR  CAS  CAO
CONECT      CAO    3 NAQ  OAP  CAN
CONECT      OAP    1 CAO
CONECT      CAN    4 CAO  CAL HAN1 HAN2
CONECT      CAL    4 CAN  NAM  CAK  HAL
CONECT      NAM    3 CAL HAM1 HAM2
CONECT      CAK    4 CAL  CAG HAK1 HAK2
CONECT      CAG    3 CAK  CAH  CAF
CONECT      CAH    3 CAG  CAC  HAH
CONECT      CAC    3 CAH  FAB  CAD
CONECT      FAB    1 CAC
CONECT      CAD    3 CAC  FAI  CAE
CONECT      FAI    1 CAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAG  CAE  FAJ
CONECT      FAJ    1 CAF
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HAY    1 CAY
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
CONECT     HNN1    1 CNN
CONECT     HNN2    1 CNN
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
END   
HET    KR2             54
HETSYN     KR2 (R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TR
HETSYN   2 KR2 IFLUOROPHENYL)BUTAN-1-ONE
HETNAM     KR2 (2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRI
HETNAM   2 KR2 FLUOROPHENYL)BUTAN-2-AMINE
FORMUL      KR2    C22 H24 F3 N3 O2

RESIDUE   KRA     33
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     3 C7   O2   C9
CONECT      O2     1 C8
CONECT      C9     3 C8   O3   C10
CONECT      O3     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    KRA             33
HETSYN     KRA 1-(4-HYDROXY-PHENYL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRA KURASOIN A
FORMUL      KRA    C16 H14 O3

RESIDUE   KRB     36
CONECT      C1     3 C3   C10  H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C10  C15
CONECT      C10    3 C1   C9   N11
CONECT      N11    3 C10  C13  H11
CONECT      C13    3 N11  C15  H13
CONECT      C15    3 C9   C13  C16
CONECT      C16    4 C15  C19 H161 H162
CONECT      C19    3 C16  O21  C23
CONECT      O21    1 C19
CONECT      C23    3 C19  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C28 H251 H252
CONECT      C28    3 C25  C29  C37
CONECT      C29    3 C28  C31  H29
CONECT      C31    3 C29  C33  H31
CONECT      C33    3 C31  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C28  C35  H37
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H37    1 C37
END   
HET    KRB             36
HETSYN     KRB 1-(2H-INDOL-3-YL)-4-PHENYL-BUTANE-2,3-DIONE
HETNAM     KRB KURASOIN B
FORMUL      KRB    C18 H15 N1 O2

RESIDUE   KRC     65
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   O22
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     4 C4   C6   C9   C19
CONECT      C6     3 C1   C5   O14
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C5   C8   C13
CONECT      C10    3 C8   C11  C17
CONECT      C11    3 C10  C12  O16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  O15
CONECT      O14    1 C6
CONECT      O15    2 C13 HO15
CONECT      O16    2 C11  C25
CONECT      C17    3 C10  N18  O20
CONECT      N18    3 C17  C26 HN18
CONECT      C19    4 C5   H19 H19A H19B
CONECT      O20    1 C17
CONECT      C21    3 C1   C23  O24
CONECT      O22    2 C2  HO22
CONECT      C23    4 C21  H23 H23A H23B
CONECT      O24    1 C21
CONECT      C25    4 O16  H25 H25A H25B
CONECT      C26    4 N18  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  C37
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C27  C31  C36
CONECT      C33    3 C31  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      C37    4 C28  C38  H37 H37A
CONECT      C38    4 C37  H38 H38A H38B
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     HO15    1 O15
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    KRC             65
HETNAM     KRC (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-d
HETNAM   2 KRC ihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[
HETNAM   3 KRC b,d]furan-4-carboxamide
FORMUL      KRC    C30 H27 N1 O7

RESIDUE   KRG     34
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  OAC  HAB HABA
CONECT      OAC    2 CAB  CAD
CONECT      CAD    3 OAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAQ
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAJ
CONECT      CAI    3 CAD  CAH  HAI
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  NAM
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      NAM    2 CAK  OAN
CONECT      OAN    2 NAM  CAO
CONECT      CAO    3 CAJ  OAN  CAP
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAQ    3 CAF  OAR  OAS
CONECT      OAR    2 CAQ HOAR
CONECT      OAS    1 CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT     HOAR    1 OAR
END   
HET    KRG             34
HETNAM     KRG 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
FORMUL      KRG    C14 H15 N1 O4

RESIDUE   KRH     59
CONECT      N1     3 C2   C6   C12
CONECT      C2     3 N1   N3   O11
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   N16
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 N1   C5   O13
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      O11    1 C2
CONECT      C12    4 N1   H12 H12A H12B
CONECT      O13    1 C6
CONECT      C14    3 C5   N15  C17
CONECT      N15    3 C14  N16  C23
CONECT      N16    2 C4   N15
CONECT      C17    3 C14  N29  C34
CONECT      N20    2 C21  C34
CONECT      C21    3 N20  N29  H21
CONECT      C23    4 N15  C24  H23 H23A
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C24  C28  C30
CONECT      N29    3 C17  C21  C35
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C17  N20  H34
CONECT      C35    4 N29  H35 H35A H35B
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    KRH             59
HETNAM     KRH 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropy
HETNAM   2 KRH l)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidi
HETNAM   3 KRH ne-4,6(5H,7H)-dione
FORMUL      KRH    C25 H26 N6 O2

RESIDUE   KRI     34
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5
CONECT      C5     4 SD   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    KRI             34
HETNAM     KRI (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]ME
HETNAM   2 KRI RCAPTO-BUTYRIC ACID
FORMUL      KRI    C9 H17 N1 O6 S1

RESIDUE   KRJ     53
CONECT      N01    1 C02
CONECT      C02    2 N01  C03
CONECT      C03    3 C02  C04  N07
CONECT      C04    3 C03  N05  H04
CONECT      N05    3 C04  C06 HN05
CONECT      C06    3 N05  N07  C08
CONECT      N07    2 C03  C06
CONECT      C08    3 C06  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C23
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C17  C21  H22 H22A
CONECT      C23    4 C14  C24  C28  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C25  C27 HN26
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C23  C27  H28 H28A
CONECT     HN05    1 N05
CONECT      H04    1 C04
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    KRJ             53
HETNAM     KRJ 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)
HETNAM   2 KRJ -1H-imidazole-2-carboxamide
FORMUL      KRJ    C22 H25 N5 O1

RESIDUE   KRL     56
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H03 H03A
CONECT      C04    4 C03  N05  H04 H04A
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H06 H06A
CONECT      C07    4 N02  C06  H07 H07A
CONECT      C08    3 N05  C09  C23
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  N12  C22
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  C16  O21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O21
CONECT      C19    2 C18  N20
CONECT      N20    1 C19
CONECT      O21    2 C15  C18
CONECT      C22    3 C11  C23  N24
CONECT      C23    3 C08  C22  H23
CONECT      N24    3 C22  C25  C29
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 N24  C28  H29 H29A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    KRL             56
HETNAM     KRL 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylp
HETNAM   2 KRL henyl]furan-2-carboxamide
FORMUL      KRL    C22 H27 N5 O2

RESIDUE   KRM     43
CONECT      C24    4 C23  N19 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  N19 H201 H202
CONECT      N19    3 C24  C20  C16
CONECT      C16    3 N19  C15  N17
CONECT      C15    3 C16  C14  H15
CONECT      N17    2 C16  N18
CONECT      N18    3 N17  C14  H18
CONECT      C14    3 C15  N18  C11
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  O7
CONECT      O7     2 C8   C6
CONECT      C6     3 O7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H15    1 C15
CONECT      H18    1 N18
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    KRM             43
HETNAM     KRM 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE
FORMUL      KRM    C19 H19 N3 O2

RESIDUE   KRO     34
CONECT      OAB    1 CAN
CONECT      CAN    3 OAB  OAE  CAR
CONECT      OAE    2 CAN  H1
CONECT      CAR    3 CAN  NAL  CAS
CONECT      NAL    3 CAR  CAT  H14
CONECT      CAT    3 NAL  OAC  NAM
CONECT      OAC    1 CAT
CONECT      NAM    3 CAT  CAU  H2
CONECT      CAU    3 NAM  OAD  CAS
CONECT      OAD    1 CAU
CONECT      CAS    3 CAR  CAU  CAK
CONECT      CAK    4 CAS  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAP  H6   H7
CONECT      CAP    3 CAJ  CAI  CAG
CONECT      CAI    3 CAP  CAO  H8
CONECT      CAO    3 CAI  CAA  CAQ
CONECT      CAA    4 CAO  H9   H10  H11
CONECT      CAQ    3 CAO  FAF  CAH
CONECT      FAF    1 CAQ
CONECT      CAH    3 CAQ  CAG  H12
CONECT      CAG    3 CAP  CAH  H13
CONECT      H1     1 OAE
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAA
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAH
CONECT      H13    1 CAG
CONECT      H14    1 NAL
END   
HET    KRO             34
HETNAM     KRO 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-
HETNAM   2 KRO tetrahydropyrimidine-4-carboxylic acid
FORMUL      KRO    C14 H13 F1 N2 O4

RESIDUE   KRP     46
CONECT      C1     4 C2   C4   H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C4     4 C1   N5   H4   H4A
CONECT      N5     3 C4   C6   C25
CONECT      C6     3 N5   C7   C18
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C17
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    3 C9   C15  H17
CONECT      C18    3 C6   C19  C22
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 C19  H21 H21A H21B
CONECT      C22    3 C18  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25 HN24
CONECT      C25    3 N5   N24  O26
CONECT      O26    1 C25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN24    1 N24
END   
HET    KRP             46
HETNAM     KRP 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3
HETNAM   2 KRP ,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile
FORMUL      KRP    C19 H21 N3 O3

RESIDUE   KRV     43
CONECT      C1     4 C2   N8   H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N8     3 C1   C9   C13
CONECT      C9     3 N8   N10  O29
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  C12  O28
CONECT      C12    3 C11  C13  C25
CONECT      C13    3 N8   C12  C14
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C23
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    2 C18  N20
CONECT      N20    1 C19
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    3 C16  C22  H23
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    4 C12  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      O28    1 C11
CONECT      O29    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT     HN10    1 N10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    KRV             43
HETNAM     KRV 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahy
HETNAM   2 KRV dropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
FORMUL      KRV    C18 H19 N3 O3

RESIDUE   KRW     44
CONECT      O28    2 C27  H28
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  N12 H261 H262
CONECT      N12    3 C26  C11  N13
CONECT      C11    3 N12  C10  H11
CONECT      N13    2 N12  C14
CONECT      C14    3 N13  C10  H14
CONECT      C10    3 C11  C14  C1
CONECT      C1     3 C10  N4   C2
CONECT      N4     2 C1   C5
CONECT      C5     3 N4   N9   C6
CONECT      N9     3 C5   N8   C
CONECT      N8     2 N9   N7
CONECT      N7     2 N8   C6
CONECT      C6     3 C5   N7   N3
CONECT      N3     2 C6   C2
CONECT      C2     3 C1   N3   H2
CONECT      C      4 N9   C16  HC1  HC2
CONECT      C16    3 C    C19  C17
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  N22  H23
CONECT      N22    2 C23  C21
CONECT      C21    3 C20  N22  C18
CONECT      C18    3 C21  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H28    1 O28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H18    1 C18
END   
HET    KRW             44
HETNAM     KRW 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]
HETNAM   2 KRW PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
FORMUL      KRW    C19 H16 N8 O1

RESIDUE   KS1     41
CONECT      CAI    4 CAG  CAW  HAI HAIA
CONECT      CAG    4 CAI  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAJ  HAH HAHA
CONECT      CAJ    4 CAH  CAW  HAJ HAJA
CONECT      CAW    4 CAI  CAJ  NAX  HAW
CONECT      NAX    3 CAW  NAN  C4
CONECT      NAN    2 NAX  CAR
CONECT      C4     3 NAX  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAA  C5
CONECT      NAA    3 C6  HNAA HNAB
CONECT      C5     3 C4   C6   CAR
CONECT      CAR    3 NAN  C5   CAP
CONECT      CAP    3 CAR  CAF  CAE
CONECT      CAF    3 CAP  CAS  HAF
CONECT      CAS    3 CAF  CAD  CAT
CONECT      CAD    3 CAS  CAB  HAD
CONECT      CAB    3 CAD  NAO  HAB
CONECT      NAO    3 CAB  CAT HNAO
CONECT      CAT    3 CAS  NAO  NAM
CONECT      NAM    2 CAT  CAE
CONECT      CAE    3 CAP  NAM  HAE
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAW    1 CAW
CONECT      H2     1 C2
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT     HNAO    1 NAO
CONECT      HAE    1 CAE
END   
HET    KS1             41
HETNAM     KS1 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyra
HETNAM   2 KS1 zolo[3,4-d]pyrimidin-4-amine
FORMUL      KS1    C17 H17 N7

RESIDUE   KS4     43
CONECT      CAI    4 CAH  CAW  HAI HAIA
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAJ    4 CAH  CAW  HAJ HAJA
CONECT      CAW    4 CAI  CAJ  NAX  HAW
CONECT      NAX    3 CAW  NAM  C4
CONECT      NAM    2 NAX  CAT
CONECT      C4     3 NAX  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6  HNAC HNAA
CONECT      C5     3 C4   C6   CAT
CONECT      CAT    3 NAM  C5   CAP
CONECT      CAP    3 CAT  CAG  CAD
CONECT      CAG    3 CAP  CAS  HAG
CONECT      CAD    3 CAP  CAE  HAD
CONECT      CAE    3 CAD  CAR  HAE
CONECT      CAR    3 CAE  OAN  CAS
CONECT      OAN    2 CAR  CAA
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      CAS    3 CAG  CAR  OAO
CONECT      OAO    2 CAS  CAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAW    1 CAW
CONECT      H2     1 C2
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    KS4             43
HETNAM     KS4 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]
HETNAM   2 KS4 pyrimidin-4-amine
FORMUL      KS4    C17 H19 N5 O2

RESIDUE   KS5     39
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAV    4 CAA  CAB  NAW  HAV
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      NAW    3 CAV  NAN  C4
CONECT      NAN    2 NAW  CAQ
CONECT      C4     3 NAW  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAC  C5
CONECT      NAC    3 C6  HNAC HNAA
CONECT      C5     3 C4   C6   CAQ
CONECT      CAQ    3 NAN  C5   CAP
CONECT      CAP    3 CAQ  CAJ  CAG
CONECT      CAJ    3 CAP  CAR  HAJ
CONECT      CAR    3 CAJ  CAH  CAS
CONECT      CAH    3 CAR  CAD  HAH
CONECT      CAD    3 CAH  CAE  HAD
CONECT      CAE    3 CAD  NAL  HAE
CONECT      NAL    2 CAE  CAS
CONECT      CAS    3 CAR  NAL  CAI
CONECT      CAI    3 CAS  CAG  HAI
CONECT      CAG    3 CAP  CAI  HAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAV    1 CAV
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      H2     1 C2
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
END   
HET    KS5             39
HETNAM     KS5 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyr
HETNAM   2 KS5 imidin-4-amine
FORMUL      KS5    C17 H16 N6

RESIDUE   KSA     56
CONECT      O3     1 C22
CONECT      C22    3 O3   O5   C1
CONECT      O5     2 C22  C26
CONECT      C26    4 O5  H261 H262 H263
CONECT      C1     4 C22  O4   C2   C27
CONECT      O4     2 C1   HO4
CONECT      C2     4 C1   O1   C25  N1
CONECT      O1     2 C2   C24
CONECT      C25    4 C2  H251 H252 H253
CONECT      N1     3 C2   C3   C10
CONECT      C3     3 N1   C4   C8
CONECT      C4     3 C3   N2   C5
CONECT      N2     3 C4   C24  C17
CONECT      C24    4 O1   N2   C27  H24
CONECT      C27    4 C1   C24 H271 H272
CONECT      C17    3 N2   C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C5
CONECT      C5     3 C4   C16  C6
CONECT      C6     3 C5   C15  C7
CONECT      C15    3 C6   O2   N3
CONECT      O2     1 C15
CONECT      C7     3 C6   C23  C8
CONECT      C23    4 C7   N3  H231 H232
CONECT      N3     3 C15  C23  HN3
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 N1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO4    1 O4
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    KSA             56
HETNAM     KSA K-252A
FORMUL      KSA    C27 H21 N3 O5

RESIDUE   KSC     49
CONECT      C1     3 N2   C5   N16
CONECT      N2     2 C1   N3
CONECT      N3     3 N2   C4   C6
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C1   C4   C23
CONECT      C6     3 N3   C7   N11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C10
CONECT      N9     2 C4   C8
CONECT      C10    4 C8   H10 H10A H10B
CONECT      N11    3 C6   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C13  C14  H15 H15A
CONECT      N16    3 C1   C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C5   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23 HN25 HN2A
CONECT      O26    2 C20  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    KSC             49
HETNAM     KSC 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]
HETNAM   2 KSC -5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
FORMUL      KSC    C19 H22 N6 O2

RESIDUE   KSE     57
CONECT      C1     3 N2   C5   N32
CONECT      N2     2 C1   N3
CONECT      N3     3 N2   C4   C6
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C1   C4   C42
CONECT      C6     3 N3   C7   N15
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C11
CONECT      N9     2 C4   C8
CONECT      C11    4 C8   H11 H11A H11B
CONECT      N15    3 C6   C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  N20  C21  C25
CONECT      N20    3 C17 HN20 HN2A
CONECT      C21    4 C17  H21 H21A H21B
CONECT      C25    4 C17  H25 H25A H25B
CONECT      N32    3 C1   C33 HN32
CONECT      C33    3 N32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  O48
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O49
CONECT      C38    3 C33  C37  H38
CONECT      C42    3 C5   O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42 HN44 HN4A
CONECT      O48    2 C35  C54
CONECT      O49    2 C37  C50
CONECT      C50    4 O49  H50 H50A H50B
CONECT      C54    4 O48  H54 H54A H54B
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN44    1 N44
CONECT     HN4A    1 N44
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT     H54B    1 C54
END   
HET    KSE             57
HETNAM     KSE 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphen
HETNAM   2 KSE yl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxami
HETNAM   3 KSE de
FORMUL      KSE    C20 H27 N7 O3

RESIDUE   KSF     36
CONECT     CL23    1 C18
CONECT      C18    3CL23  C17  C19
CONECT      C17    3 C18  C22  N16
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      N16    3 C17  C2  HN16
CONECT      C2     3 N16  N3   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   N6   C10
CONECT      N6     3 C5   C7   C1
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C1   H9
CONECT      C1     3 C2   N6   C9
CONECT      C10    3 C5   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     HN16    1 N16
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    KSF             36
HETNAM     KSF N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amin
HETNAM   2 KSF e
FORMUL      KSF    C18 H13 Cl1 N4

RESIDUE   KSG     51
CONECT      C1     4 O1   O7   C12  H1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C7   H2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   O3   C5   H4
CONECT      O3     2 C4   HO3
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   O5   C7   H6
CONECT      O5     2 C6   HO5
CONECT      C7     4 C2   C6   O6   H7
CONECT      O6     2 C7   HO6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11  N2   H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11  N1   H12
CONECT      N1     3 C12 HN11 HN12
CONECT      N2     3 C10  C13  HN2
CONECT      C13    3 N2   N3   C14
CONECT      N3     2 C13  HN3
CONECT      C14    3 C13  O8   O9
CONECT      O8     1 C14
CONECT      O9     2 C14  HO9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO9    1 O9
END   
HET    KSG             51
HETSYN     KSG KASUGAMYCIN
HETNAM     KSG (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-
HETNAM   2 KSG AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOX
HETNAM   3 KSG Y-ALPHA-D-ARABINO-HEXOPYRANOSIDE
FORMUL      KSG    C14 H25 N3 O9

RESIDUE   KSH     60
CONECT      N1     3 C2   C6   N9
CONECT      C2     3 N1   C3   N42
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C37
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   N16
CONECT      N9     2 N1   C8
CONECT      C10    3 C7   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 HN12 HN1A
CONECT      N16    3 C8   C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  O31
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C17  C21  H22
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      O31    2 C19  C32
CONECT      C32    4 O31  H32 H32A H32B
CONECT      C37    4 C4   C38  H37 H37A
CONECT      C38    4 C37  H38 H38A H38B
CONECT      N42    3 C2   C43  C46
CONECT      C43    4 N42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 N42  C45  C53  H46
CONECT      C53    4 C46  O55  H53 H53A
CONECT      O55    2 C53 HO55
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     HO55    1 O55
END   
HET    KSH             60
HETNAM     KSH 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydro
HETNAM   2 KSH xymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-ca
HETNAM   3 KSH rboxamide
FORMUL      KSH    C22 H28 N6 O4

RESIDUE   KSK     61
CONECT      N1     3 C2   C6   N9
CONECT      C2     3 N1   C3   N26
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C24
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   N13
CONECT      N9     2 N1   C8
CONECT      C10    3 C7   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 HN12 HN1A
CONECT      N13    3 C8   C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O20
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C18  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      O22    2 C16  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      C24    4 C4   C25  C30  H24
CONECT      C25    4 C24  C30  H25 H25A
CONECT      N26    3 C2   C27 HN26
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  N29  C31  C32
CONECT      N29    3 C28 HN29 HN2A
CONECT      C30    4 C24  C25  H30 H30A
CONECT      C31    4 C28  H31 H31A H31B
CONECT      C32    4 C28  H32 H32A H32B
CONECT      H3     1 C3
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    KSK             61
HETNAM     KSK 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5
HETNAM   2 KSK -dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carb
HETNAM   3 KSK oxamide
FORMUL      KSK    C22 H29 N7 O3

RESIDUE   KSL     42
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C7     3 C8   C5   C6
CONECT      C5     3 C7   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C6     3 C7   C2   N9
CONECT      C2     3 C3   C6   C1
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N9     3 C6   C10  HN9
CONECT      C10    3 N9   C18  N11
CONECT      C18    3 C10  C17  N14
CONECT      C17    3 C18  N16  H17
CONECT      N16    2 C17  C15
CONECT      C15    3 N16  N14  H15
CONECT      N14    3 C18  C15  C13
CONECT      C13    3 N14  C12  C19
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C10  C12
CONECT      C19    3 C13  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    KSL             42
HETNAM     KSL N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-
HETNAM   2 KSL amine
FORMUL      KSL    C20 H18 N4

RESIDUE   KSM     52
CONECT     CL24    1 C12
CONECT      C12    3CL24  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C20  C11
CONECT      C20    4 C16  H20 H20A H20B
CONECT      C11    3 C12  C16  N10
CONECT      N10    3 C11  C9  HN10
CONECT      C9     3 N10  C4   N8
CONECT      C4     3 C9   C5   N3
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C5   C2
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   C27  C6
CONECT      C27    3 C7   C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C26  N30
CONECT      C26    3 C29  C6   H26
CONECT      C6     3 C7   C26  N3
CONECT      N3     3 C4   C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N30    3 C29  C35  C31
CONECT      C35    4 N30  C34  H35 H35A
CONECT      C34    4 C35  N33  H34 H34A
CONECT      N33    3 C34  C32 HN33
CONECT      C32    4 N33  C43  C31  H32
CONECT      C43    4 C32  H43 H43A H43B
CONECT      C31    4 N30  C32  H31 H31A
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN10    1 N10
CONECT      H5     1 C5
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H2     1 C2
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN33    1 N33
CONECT      H32    1 C32
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    KSM             52
HETNAM     KSM N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1
HETNAM   2 KSM -yl]imidazo[1,5-a]quinoxalin-4-amine
FORMUL      KSM    C22 H23 Cl1 N6

RESIDUE   KSR     35
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C9
CONECT      C4     3 C3   N5   N11
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   N11  C14
CONECT      N11    3 C4   C10 HN11
CONECT      C14    3 C10  C15  C18
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  N17  C23
CONECT      N17    3 C16  C18  C27
CONECT      C18    3 C14  N17  H18
CONECT      C20    3 C15  C21  H20
CONECT      C21    3 C20  C22  O31
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C16  C22  H23
CONECT      C27    4 N17  H27 H27A H27B
CONECT      O31    2 C21  C32
CONECT      C32    4 O31  H32 H32A H32B
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    KSR             35
HETNAM     KSR 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]p
HETNAM   2 KSR yrazine
FORMUL      KSR    C16 H14 N4 O1

RESIDUE   KSS     39
CONECT      C1     3 N2   N5   C6
CONECT      N2     3 C1   C3   C9
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   N8   C21
CONECT      N8     2 C7   C9
CONECT      C9     3 N2   N8   S12
CONECT      S12    2 C9   C13
CONECT      C13    4 S12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C21    3 C7   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  O30
CONECT      C25    3 C24  C26  O31
CONECT      C26    3 C21  C25  H26
CONECT      O30    2 C24  C32
CONECT      O31    2 C25  C36
CONECT      C32    4 O30  H32 H32A H32B
CONECT      C36    4 O31  H36 H36A H36B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    KSS             39
HETNAM     KSS 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]
HETNAM   2 KSS pyrimidine
FORMUL      KSS    C16 H17 N3 O2 S1

RESIDUE   KST     34
CONECT      O2     1 C9
CONECT      C9     3 O2   O1   C8
CONECT      O1     2 C9   HO1
CONECT      C8     3 C9   S    C7
CONECT      S      2 C8   C6
CONECT      C6     3 S    C5   H6
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C6   C7   N1
CONECT      N1     3 C5   C4   HN1
CONECT      C4     4 N1   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   CA   H11  H12
CONECT      CA     4 C1   N    C    HA
CONECT      N      3 CA  HN1A  HN2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HA     1 CA
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    KST             34
HETNAM     KST N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE
FORMUL      KST    C11 H16 N2 O4 S1

RESIDUE   KT3     96
CONECT      N2A    3 CD1  CA2  H2
CONECT      CD1    3 N2A  OEB  CG1
CONECT      OEB    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG21
CONECT      CB1    4 CG1  CA1 HB11 HB21
CONECT      CA1    4 CB1  C1A  N1A HA1A
CONECT      C1A    3 CA1  O11  O1A
CONECT      O11    2 C1A HXT1
CONECT      O1A    1 C1A
CONECT      N1A    3 CA1  C    H1
CONECT      C      3 N1A  O    C14
CONECT      O      1 C
CONECT      C14    3 C    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C5   C1   H10
CONECT      C5     4 C10  C6   OA2  OA1
CONECT      C6     4 C5   F2   F1   F3
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F3     1 C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C7   C9
CONECT      C7     3 C4   N8   N1
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     3 C4   O1   N3
CONECT      O1     2 C9   HO1
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C7   C8
CONECT      OEN    2 CD3 HE23
CONECT      OED    1 CD3
CONECT      CD3    3 OEN  OED  CG3
CONECT      CG3    4 CD3  CB3 HG13 HG23
CONECT      CB3    4 CG3  CA3 HB13 HB23
CONECT      CA3    4 CB3  C3A  N3A  HA3
CONECT      C3A    3 CA3  O3   O12
CONECT      O3     1 C3A
CONECT      O12    2 C3A HXT3
CONECT      N3A    3 CA3  CD2  H3
CONECT      OEC    1 CD2
CONECT      CD2    3 N3A  OEC  CG2
CONECT      CG2    4 CD2  CB2 HG12 HG22
CONECT      CB2    4 CG2  CA2 HB12 HB22
CONECT      CA2    4 N2A  CB2  C2A HA2A
CONECT      C2A    3 CA2  O2   O13
CONECT      O2     1 C2A
CONECT      O13    2 C2A HXT2
CONECT      H2     1 N2A
CONECT     HG11    1 CG1
CONECT     HG21    1 CG1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HA1A    1 CA1
CONECT     HXT1    1 O11
CONECT      H1     1 N1A
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HE23    1 OEN
CONECT     HG13    1 CG3
CONECT     HG23    1 CG3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HA3    1 CA3
CONECT     HXT3    1 O12
CONECT      H3     1 N3A
CONECT     HG12    1 CG2
CONECT     HG22    1 CG2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HA2A    1 CA2
CONECT     HXT2    1 O13
END   
HET    KT3             96
HETNAM     KT3 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1
HETNAM   2 KT3 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL
HETNAM   3 KT3 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
FORMUL      KT3    C32 H40 F3 N7 O14

RESIDUE   KT5    128
CONECT      N2A    3 CD1  CA2  H2
CONECT      CD1    3 N2A  OEB  CG1
CONECT      OEB    1 CD1
CONECT      CG1    4 CD1  CB1 HG11 HG21
CONECT      CB1    4 CG1  CA1 HB11 HB21
CONECT      CA1    4 CB1  C1A  N1A HA1A
CONECT      C1A    3 CA1  O11  O1A
CONECT      O11    2 C1A HXT1
CONECT      O1A    1 C1A
CONECT      N1A    3 CA1  C    H1
CONECT      C      3 N1A  O    C14
CONECT      O      1 C
CONECT      C14    3 C    C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C10
CONECT      C10    4 C11  C5   C1   H10
CONECT      C5     4 C10  C6   OA2  OA1
CONECT      C6     4 C5   F2   F1   F3
CONECT      F2     1 C6
CONECT      F1     1 C6
CONECT      F3     1 C6
CONECT      OA2    2 C5   HA2
CONECT      OA1    2 C5   HA1
CONECT      C1     4 C10  C2   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C7   C9
CONECT      C7     3 C4   N8   N1
CONECT      N8     3 C7  HN81 HN82
CONECT      C9     3 C4   O1   N3
CONECT      O1     2 C9   HO1
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  HN21 HN22
CONECT      N1     2 C7   C8
CONECT      OEF    1 CD5
CONECT      OEP    2 CD5 HE25
CONECT      CD5    3 OEF  OEP  CG5
CONECT      CG5    4 CD5  CB5 HG15 HG25
CONECT      CB5    4 CG5  CA5 HB15 HB25
CONECT      CA5    4 CB5  C5A  N5   HA5
CONECT      C5A    3 CA5  O5   O12
CONECT      O5     1 C5A
CONECT      O12    2 C5A HXT5
CONECT      N5     3 CA5  CD4  H5
CONECT      OEE    1 CD4
CONECT      CD4    3 N5   OEE  CG4
CONECT      CG4    4 CD4  CB4 HG14 HG24
CONECT      CB4    4 CG4  CA4 HB14 HB24
CONECT      CA4    4 CB4  C4A  N4   HA4
CONECT      C4A    3 CA4  O4   O13
CONECT      O4     1 C4A
CONECT      O13    2 C4A HXT4
CONECT      N4     3 CA4  CD3  H4
CONECT      OED    1 CD3
CONECT      CD3    3 N4   OED  CG3
CONECT      CG3    4 CD3  CB3 HG13 HG23
CONECT      CB3    4 CG3  CA3 HB13 HB23
CONECT      CA3    4 CB3  C3A  N3A  HA3
CONECT      C3A    3 CA3  O3   O14
CONECT      O3     1 C3A
CONECT      O14    2 C3A HXT3
CONECT      N3A    3 CA3  CD2  H3
CONECT      OEC    1 CD2
CONECT      CD2    3 N3A  OEC  CG2
CONECT      CG2    4 CD2  CB2 HG12 HG22
CONECT      CB2    4 CG2  CA2 HB12 HB22
CONECT      CA2    4 N2A  CB2  C2A HA2A
CONECT      C2A    3 CA2  O2   O15
CONECT      O2     1 C2A
CONECT      O15    2 C2A HXT2
CONECT      H2     1 N2A
CONECT     HG11    1 CG1
CONECT     HG21    1 CG1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HA1A    1 CA1
CONECT     HXT1    1 O11
CONECT      H1     1 N1A
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      HA2    1 OA2
CONECT      HA1    1 OA1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HE25    1 OEP
CONECT     HG15    1 CG5
CONECT     HG25    1 CG5
CONECT     HB15    1 CB5
CONECT     HB25    1 CB5
CONECT      HA5    1 CA5
CONECT     HXT5    1 O12
CONECT      H5     1 N5
CONECT     HG14    1 CG4
CONECT     HG24    1 CG4
CONECT     HB14    1 CB4
CONECT     HB24    1 CB4
CONECT      HA4    1 CA4
CONECT     HXT4    1 O13
CONECT      H4     1 N4
CONECT     HG13    1 CG3
CONECT     HG23    1 CG3
CONECT     HB13    1 CB3
CONECT     HB23    1 CB3
CONECT      HA3    1 CA3
CONECT     HXT3    1 O14
CONECT      H3     1 N3A
CONECT     HG12    1 CG2
CONECT     HG22    1 CG2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT     HA2A    1 CA2
CONECT     HXT2    1 O15
END   
HET    KT5            128
HETNAM     KT5 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1
HETNAM   2 KT5 -(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL
HETNAM   3 KT5 }-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GL
HETNAM   4 KT5 UTAMYL-GLUTAMIC ACID
FORMUL      KT5    C42 H54 F3 N9 O20

RESIDUE   KTA     23
CONECT      C8     3 O1   O2   C7
CONECT      O1     2 C8   HA
CONECT      O2     1 C8
CONECT      C7     4 C8   C1  H7C1 H7C2
CONECT      C1     4 C7   C2   C6   H1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      O3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HA     1 O1
END   
HET    KTA             23
HETNAM     KTA (S)-CYCLOHEXANONE-2-ACETATE
FORMUL      KTA    C8 H12 O3

RESIDUE   KTD     34
CONECT      CAJ    3 CAV  CAS  H1
CONECT      CAV    3 CAJ  SAP  CAU
CONECT      SAP    2 CAV  N1
CONECT      N1     2 SAP  N2
CONECT      N2     2 N1   CAU
CONECT      CAU    3 CAV  N2   CAI
CONECT      CAI    3 CAU  CAH  H2
CONECT      CAH    3 CAI  CAS  H3
CONECT      CAS    3 CAJ  CAH  N3
CONECT      N3     3 CAS  CAR  H4
CONECT      CAR    3 N3   OAB  N
CONECT      OAB    1 CAR
CONECT      N      3 CAR  CA   H5
CONECT      CA     4 N    C    H6   H7
CONECT      C      3 CA   O    CAT
CONECT      O      1 C
CONECT      CAT    3 C    CAF  CAG
CONECT      CAF    3 CAT  CAD  H8
CONECT      CAD    3 CAF  CAC  H9
CONECT      CAC    3 CAD  CAE  H10
CONECT      CAE    3 CAC  CAG  H11
CONECT      CAG    3 CAT  CAE  H12
CONECT      H1     1 CAJ
CONECT      H2     1 CAI
CONECT      H3     1 CAH
CONECT      H4     1 N3
CONECT      H5     1 N
CONECT      H6     1 CA
CONECT      H7     1 CA
CONECT      H8     1 CAF
CONECT      H9     1 CAD
CONECT      H10    1 CAC
CONECT      H11    1 CAE
CONECT      H12    1 CAG
END   
HET    KTD             34
HETNAM     KTD 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)u
HETNAM   2 KTD rea
FORMUL      KTD    C15 H12 N4 O2 S1

RESIDUE   KTH     10
CONECT      S1     2 C5   C2
CONECT      O2     1 C2'
CONECT      C5     3 S1   C4   H5
CONECT      C2     3 S1   C2'  N3
CONECT      C2'    3 O2   C2   H2'
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C2   C4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H4     1 C4
END   
HET    KTH             10
HETNAM     KTH 2-KETOTHIAZOLE
FORMUL      KTH    C4 H3 N1 O1 S1

RESIDUE   KTJ     22
CONECT      CAH    3 CAI  CAG  H1
CONECT      CAI    3 CAH  CAJ  H2
CONECT      CAJ    3 CAI  OAM  CAK
CONECT      OAM    2 CAJ  H3
CONECT      CAK    3 CAJ  CAL  H4
CONECT      CAL    3 CAK  CAG  H5
CONECT      CAG    3 CAH  CAL  CAC
CONECT      CAC    3 CAG  CAB  CAD
CONECT      CAB    3 CAC  NAA  H6
CONECT      NAA    3 CAB  NAE  H7
CONECT      NAE    2 NAA  CAD
CONECT      CAD    3 CAC  NAE  NAF
CONECT      NAF    3 CAD  H8   H9
CONECT      H1     1 CAH
CONECT      H2     1 CAI
CONECT      H3     1 OAM
CONECT      H4     1 CAK
CONECT      H5     1 CAL
CONECT      H6     1 CAB
CONECT      H7     1 NAA
CONECT      H8     1 NAF
CONECT      H9     1 NAF
END   
HET    KTJ             22
HETNAM     KTJ 4-(3-amino-1H-pyrazol-4-yl)phenol
FORMUL      KTJ    C9 H9 N3 O1

RESIDUE   KTK     34
CONECT      CAO    3 CAP  CAN  H1
CONECT      CAP    3 CAO  CAQ  H2
CONECT      CAQ    3 CAP  OAT  CAR
CONECT      OAT    2 CAQ  H3
CONECT      CAR    3 CAQ  CAS  H4
CONECT      CAS    3 CAR  CAN  H5
CONECT      CAN    3 CAO  CAS  CAJ
CONECT      CAJ    3 CAN  CAK  CAB
CONECT      CAK    3 CAJ  NAM  NAL
CONECT      NAM    3 CAK  H6   H7
CONECT      NAL    2 CAK  NAA
CONECT      NAA    3 NAL  CAB  H8
CONECT      CAB    3 CAJ  NAA  CAC
CONECT      CAC    3 CAB  CAH  CAD
CONECT      CAH    3 CAC  CAG  H9
CONECT      CAG    3 CAH  CAF  H10
CONECT      CAF    3 CAG  OAI  CAE
CONECT      OAI    2 CAF  H11
CONECT      CAE    3 CAF  CAD  H12
CONECT      CAD    3 CAC  CAE  OAU
CONECT      OAU    2 CAD  H13
CONECT      H1     1 CAO
CONECT      H2     1 CAP
CONECT      H3     1 OAT
CONECT      H4     1 CAR
CONECT      H5     1 CAS
CONECT      H6     1 NAM
CONECT      H7     1 NAM
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 OAI
CONECT      H12    1 CAE
CONECT      H13    1 OAU
CONECT      H8     1 NAA
END   
HET    KTK             34
HETNAM     KTK 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-
HETNAM   2 KTK 1,3-diol
FORMUL      KTK    C15 H13 N3 O3

RESIDUE   KTL     50
CONECT      OAA    2 CAL HOAA
CONECT      OAB    2 CAM HOAB
CONECT      OAC    2 CAQ HOAC
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 CAS HOAE
CONECT      OAF    2 CAT HOAF
CONECT      OAG    2 CAU HOAG
CONECT      OAH    2 CAV HOAH
CONECT      OAI    1 SAZ
CONECT      OAJ    1 SAZ
CONECT      OAK    1 SAZ
CONECT      CAL    4 OAA  CAQ  HAL HALA
CONECT      CAM    4 OAB  CAW  HAM HAMA
CONECT      CAN    4 CAR  SAY  HAN  H22
CONECT      CAO    4 CAS  SAY  HAO  H23
CONECT      OAP    2 CAX  SAZ
CONECT      CAQ    4 OAC  CAL  CAT  HAQ
CONECT      CAR    4 OAD  CAN  CAU  HAR
CONECT      CAS    4 OAE  CAO  CAX  HAS
CONECT      CAT    4 OAF  CAQ  CAV  HAT
CONECT      CAU    4 OAG  CAR  CAW  HAU
CONECT      CAV    4 OAH  CAT  CAX  HAV
CONECT      CAW    4 CAM  CAU  SAY  H24
CONECT      CAX    4 OAP  CAS  CAV  HAX
CONECT      SAY    3 CAN  CAO  CAW
CONECT      SAZ    4 OAI  OAJ  OAK  OAP
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAW
END   
HET    KTL             50
HETNAM     KTL (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy
HETNAM   2 KTL droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}
HETNAM   3 KTL -2,3,4,5-tetrahydroxypentyl sulfate
FORMUL      KTL    C12 H24 O12 S2

RESIDUE   KTN     64
CONECT      N1     3 C1   C3   C4
CONECT      C1     3 N1   N2   HC1
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   HC2
CONECT      C3     3 N1   C2   HC3
CONECT      C4     4 N1   C5  HC41 HC42
CONECT      C5     4 C4   O1   O2   C8
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C14  HC6
CONECT      C7     4 C6   O2  HC71 HC72
CONECT      O2     2 C5   C7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  CL2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  CL1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      CL1    1 C11
CONECT      C14    4 C6   O3  H141 H142
CONECT      O3     2 C14  C15
CONECT      C15    3 O3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N3     3 C18  C21  C24
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C21  N4  H221 H222
CONECT      N4     3 C22  C23  C25
CONECT      C23    4 N4   C24 H231 H232
CONECT      C24    4 N3   C23 H241 H242
CONECT      C25    3 N4   O4   C26
CONECT      O4     1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      CL2    1 C9
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    KTN             64
HETSYN     KTN KETOCONAZOLE
HETNAM     KTN CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZ
HETNAM   2 KTN OL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZ
HETNAM   3 KTN INE
FORMUL      KTN    C26 H28 Cl2 N4 O4

RESIDUE   KTP     44
CONECT      P1     4 O1   C1   O3   O4
CONECT      O1     1 P1
CONECT      O2     1 C2
CONECT      C1     4 P1   C2   C14  HC1
CONECT      C2     3 O2   C1   C3
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C3   C11 HC12
CONECT      C13    3 C14  C22 HC13
CONECT      C14    3 C1   C13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C18  C20 HC19
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C20  C22 HC21
CONECT      C22    3 C13  C21 HC22
CONECT      HC1    1 C1
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     HC21    1 C21
CONECT     HC22    1 C22
END   
HET    KTP             44
HETSYN     KTP BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID
HETNAM     KTP (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSP
HETNAM   2 KTP HONIC ACID
FORMUL      KTP    C22 H17 O4 P1

RESIDUE   KTR     32
CONECT      O3     2 C9   H1
CONECT      C4     3 C5   C3   H2
CONECT      C5     3 C4   N1   C8
CONECT      C6     4 N1   C7   H3   H4
CONECT      N1     3 C5   C6   C2
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C5   C7   C9   H7
CONECT      C9     3 O3   C8   O2
CONECT      C10    3 C11  C15  C1
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C10  C14  H12
CONECT      O1     1 C1
CONECT      C1     3 C10  O1   C2
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C4   C2   H13
CONECT      O2     1 C9
CONECT      H1     1 O3
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C3
END   
HET    KTR             32
HETSYN     KTR Ketorolac
HETNAM     KTR (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic 
HETNAM   2 KTR acid
FORMUL      KTR    C15 H13 N1 O3

RESIDUE   KTU     34
CONECT      C11    3 C10  H1   H2
CONECT      C10    3 C11  C9   H4
CONECT      C9     4 C10  O2   H5   H3
CONECT      O2     2 C9   C2
CONECT      C2     4 O2   C1   C3   O6
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H6
CONECT      C3     4 C2   C4   H7   H8
CONECT      O6     2 C2   C6
CONECT      C6     3 O6   C7   C5
CONECT      C7     4 C6   O7   C8   H10
CONECT      O7     2 C7   H11
CONECT      C8     4 C7   O8   H12  H13
CONECT      O8     2 C8   H14
CONECT      C5     3 C6   C4   H15
CONECT      C4     4 C3   C5   O1   H17
CONECT      O1     2 C4   H18
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C9
CONECT      H6     1 O1B
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H10    1 C7
CONECT      H11    1 O7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 O8
CONECT      H15    1 C5
CONECT      H17    1 C4
CONECT      H18    1 O1
CONECT      H3     1 C9
END   
HET    KTU             34
HETNAM     KTU prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulo
HETNAM   2 KTU pyranosidonic acid
FORMUL      KTU    C11 H16 O7

RESIDUE   KU8     49
CONECT      C1N    4 C1K  N2B  H1N H1NA
CONECT      C1K    4 C1N  C1L  H1K H1KA
CONECT      C1L    4 C1K  N1R  H1L H1LA
CONECT      N1R    3 C1L  C1M HN1R
CONECT      C1M    4 N1R  C1O  H1M H1MA
CONECT      C1O    4 C1M  N2B  H1O H1OA
CONECT      N2B    3 C1N  C1O  C1T
CONECT      C1T    3 N2B  O1A  C1W
CONECT      O1A    1 C1T
CONECT      C1W    3 C1T  C1J  C1V
CONECT      C1J    3 C1W  C1U  H1J
CONECT      C1V    3 C1W  F1C  C1G
CONECT      F1C    1 C1V
CONECT      C1G    3 C1V  C1F  H1G
CONECT      C1F    3 C1G  C1U  H1F
CONECT      C1U    3 C1J  C1F  C1P
CONECT      C1P    4 C1U  C1X  H1P H1PA
CONECT      C1X    3 C1P  C1Z  N1Q
CONECT      C1Z    3 C1X  C1H  C2A
CONECT      C1H    3 C1Z  C1D  H1H
CONECT      C1D    3 C1H  C1E  H1D
CONECT      C1E    3 C1D  C1I  H1E
CONECT      C1I    3 C1E  C2A  H1I
CONECT      C2A    3 C1Z  C1I  C1Y
CONECT      C1Y    3 C2A  O1B  N1S
CONECT      O1B    1 C1Y
CONECT      N1S    3 C1Y  N1Q HN1S
CONECT      N1Q    2 C1X  N1S
CONECT      H1N    1 C1N
CONECT     H1NA    1 C1N
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT     HN1R    1 N1R
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1J    1 C1J
CONECT      H1G    1 C1G
CONECT      H1F    1 C1F
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H1H    1 C1H
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT      H1I    1 C1I
CONECT     HN1S    1 N1S
END   
HET    KU8             49
HETNAM     KU8 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthala
HETNAM   2 KU8 zin-1(2H)-one
FORMUL      KU8    C21 H21 F1 N4 O2

RESIDUE   KVI    121
CONECT      C7     3 O2   C8   N10
CONECT      O2     1 C7
CONECT      C8     4 C7   H32  H33  H34
CONECT      N10    3 C7   C33  H9
CONECT      C33    4 N10  C34  C35  H61
CONECT      C34    3 C33  O8   N8
CONECT      O8     1 C34
CONECT      C35    4 C33  O9   C36  H62
CONECT      O9     2 C35  H63
CONECT      C36    4 C35  H64  H65  H66
CONECT      N8     3 C34  C14  H40
CONECT      C14    4 N8   C15  C16  H41
CONECT      C15    3 C14  O5   N9
CONECT      O5     1 C15
CONECT      C16    4 C14  C17  C18  H12
CONECT      C17    4 C16  C19  H13  H14
CONECT      C18    4 C16  H15  H16  H17
CONECT      C19    4 C17  H42  H43  H44
CONECT      N9     3 C15  C20  H45
CONECT      C20    4 N9   C21  C25  H18
CONECT      C21    4 C20  C22  H19  H20
CONECT      C22    4 C21  C23  H21  H22
CONECT      C23    4 C22  C24  H46  H47
CONECT      C24    4 C23  H48  H49  H50
CONECT      C25    3 C20  O6   C26
CONECT      O6     1 C25
CONECT      C26    4 C25  C27  H23  H24
CONECT      C27    4 C26  C28  C32  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  H58  H59  H60
CONECT      C32    3 C27  O7   N6
CONECT      O7     1 C32
CONECT      N6     3 C32  C9   H35
CONECT      C9     4 N6   C10  C11  H8
CONECT      C10    3 C9   O3   N1
CONECT      O3     1 C10
CONECT      C11    4 C9   C12  H10  H11
CONECT      C12    4 C11  C13  H36  H37
CONECT      C13    3 C12  O4   N7
CONECT      O4     1 C13
CONECT      N7     3 C13  H38  H39
CONECT      N1     3 C10  C1   H25
CONECT      C1     4 N1   C6   C2   H1
CONECT      C6     3 C1   O1   N5
CONECT      O1     1 C6
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   N2   H6   H7
CONECT      N2     3 C4   C5   H26
CONECT      C5     3 N2   N4   N3
CONECT      N4     3 C5   H28  H29
CONECT      N3     2 C5   H27
CONECT      N5     3 C6   H30  H31
CONECT      H32    1 C8
CONECT      H33    1 C8
CONECT      H34    1 C8
CONECT      H9     1 N10
CONECT      H61    1 C33
CONECT      H62    1 C35
CONECT      H63    1 O9
CONECT      H64    1 C36
CONECT      H65    1 C36
CONECT      H66    1 C36
CONECT      H40    1 N8
CONECT      H41    1 C14
CONECT      H12    1 C16
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H42    1 C19
CONECT      H43    1 C19
CONECT      H44    1 C19
CONECT      H45    1 N9
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H46    1 C23
CONECT      H47    1 C23
CONECT      H48    1 C24
CONECT      H49    1 C24
CONECT      H50    1 C24
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C31
CONECT      H35    1 N6
CONECT      H8     1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H36    1 C12
CONECT      H37    1 C12
CONECT      H38    1 N7
CONECT      H39    1 N7
CONECT      H25    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H26    1 N2
CONECT      H28    1 N4
CONECT      H29    1 N4
CONECT      H27    1 N3
CONECT      H30    1 N5
CONECT      H31    1 N5
END   
HET    KVI            121
HETNAM     KVI (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino
HETNAM   2 KVI )-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-b
HETNAM   3 KVI utyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamim
HETNAM   4 KVI idamido-1-oxopentan-2-yl]pentanediamide
FORMUL      KVI    C36 H66 N10 O9

RESIDUE   KVS    122
CONECT      C      3 O    CH3  N1
CONECT      O      1 C
CONECT      CH3    4 C    HH3 HH3A HH3B
CONECT      N1     3 C    CA   HN1
CONECT      CA     4 N1   C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      N2     3 C1   CA1  HN2
CONECT      CA1    4 N2   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N3
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1  CG3  HB1
CONECT      CG1    3 CB1  CD1  HG1
CONECT      CG3    4 CB1  HG3 HG3A HG3B
CONECT      CD1    3 CG1  HD1 HD1A
CONECT      N3     3 C2   CA2  HN3
CONECT      CA2    4 N3   CB2  CW   HA2
CONECT      CB2    4 CA2  CG   HB2 HB2A
CONECT      CG     4 CB2  CD2  HG   HGA
CONECT      CD2    4 CG   CE   HD2 HD2A
CONECT      CE     4 CD2  HE   HEA  HEB
CONECT      CW     4 CA2  OA   OB   CZ
CONECT      OA     2 CW   HOA
CONECT      OB     2 CW   HOB
CONECT      CZ     4 CW   CJ   HZ   HZA
CONECT      CJ     4 CZ   CL   C3   HJ
CONECT      CL     4 CJ   CX   HL   HLA
CONECT      CX     4 CL   CV   HX   HXA
CONECT      CV     4 CX   CY   HV   HVA
CONECT      CY     4 CV   HY   HYA  HYB
CONECT      C3     3 CJ   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   CA3  HN4
CONECT      CA3    4 N4   C4   CB3  HA3
CONECT      C4     3 CA3  O4   N5
CONECT      O4     1 C4
CONECT      CB3    4 CA3  CG4  HB3 HB3A
CONECT      CG4    4 CB3  CD3  HG4 HG4A
CONECT      CD3    3 CG4  OE1  NE2
CONECT      OE1    1 CD3
CONECT      NE2    3 CD3 HNE2 HNEA
CONECT      N5     3 C4   CA4  HN5
CONECT      CA4    4 N5   C5   CB4  HA4
CONECT      C5     3 CA4  O5   N6
CONECT      O5     1 C5
CONECT      CB4    4 CA4  CG5  HB4 HB4A
CONECT      CG5    4 CB4  CD4  HG5 HG5A
CONECT      CD4    4 CG5  NE5  HD4 HD4A
CONECT      NE5    3 CD4  CZ1 HNE5
CONECT      CZ1    3 NE5  NH1  NH2
CONECT      NH1    3 CZ1 HNH1 HNHA
CONECT      NH2    2 CZ1 HNH2
CONECT      N6     3 C5   HN6 HN6A
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HN2    1 N2
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT      HG1    1 CG1
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HN3    1 N3
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HOA    1 OA
CONECT      HOB    1 OB
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HJ     1 CJ
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HV     1 CV
CONECT      HVA    1 CV
CONECT      HY     1 CY
CONECT      HYA    1 CY
CONECT      HYB    1 CY
CONECT      HN4    1 N4
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HG4    1 CG4
CONECT     HG4A    1 CG4
CONECT     HNE2    1 NE2
CONECT     HNEA    1 NE2
CONECT      HN5    1 N5
CONECT      HA4    1 CA4
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      HG5    1 CG5
CONECT     HG5A    1 CG5
CONECT      HD4    1 CD4
CONECT     HD4A    1 CD4
CONECT     HNE5    1 NE5
CONECT     HNH1    1 NH1
CONECT     HNHA    1 NH1
CONECT     HNH2    1 NH2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    KVS            122
HETNAM     KVS N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino
HETNAM   2 KVS ]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynona
HETNAM   3 KVS noyl]-L-glutaminyl-L-argininamide
FORMUL      KVS    C36 H66 N10 O10

RESIDUE   KVY     62
CONECT      N      3 C1   HN   HNA
CONECT      C1     3 N    C2   C4
CONECT      N1     3 C3   C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C6   C7   HN2
CONECT      O2     1 C12
CONECT      C3     3 N1   C2   C6
CONECT      N3     3 C9   C10  C11
CONECT      O3     1 C18
CONECT      C4     3 C1   N1   H4
CONECT      N4     3 C12  C13  HN4
CONECT      O4     1 C21
CONECT      C5     4 N1   H5   H5A  H5B
CONECT      N5     3 C15  C16  C17
CONECT      C6     3 O1   N2   C3
CONECT      N6     3 C18  C19  HN6
CONECT      C7     3 N2   C8   C10
CONECT      N7     3 C21  C22  HN7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N3   C8   C12
CONECT      C10    3 N3   C7   H10
CONECT      C11    4 N3   H11 H11A H11B
CONECT      C12    3 O2   N4   C9
CONECT      C13    3 N4   C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N5   C14  C18
CONECT      C16    3 N5   C13  H16
CONECT      C17    4 N5   H17 H17A H17B
CONECT      C18    3 O3   N6   C15
CONECT      C19    4 N6   C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 O4   N7   C20
CONECT      C22    4 N7   H22 H22A H22B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN7    1 N7
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    KVY             62
HETNAM     KVY 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methyl
HETNAM   2 KVY amino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]
HETNAM   3 KVY -1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide
FORMUL      KVY    C22 H28 N8 O4

RESIDUE   KWS     29
CONECT      C      3 O    CA3  OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 N2   N3   CA
CONECT      C2     3 O2   N3   CA2
CONECT      N2     2 C1   CA2
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA     4 N    C1   CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C    N3   HA3 HA3A
CONECT      CB2    3 CA2  HB2 HB2A
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    KWS             29
HETSYN     KWS PEPTIDE DERIVED CHROMOPHORE
HETNAM     KWS {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-ox
HETNAM   2 KWS o-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      KWS    C9 H13 N3 O4

RESIDUE   KWT     55
CONECT      C1     4 O1   C9   C23  HC1
CONECT      O1     2 C1   C2
CONECT      C9     4 C1   C4   C8   C10
CONECT      C23    4 C1   O8  H231 H232
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C9   C3   C5
CONECT      C19    3 C3   O5   H19
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O3   C7
CONECT      O5     2 C19  C5
CONECT      O3     1 C6
CONECT      C7     3 C6   C8   C15
CONECT      O6     2 C11  C21
CONECT      C11    4 O6   C8   C12  H11
CONECT      C21    3 O6   O7   C22
CONECT      C8     3 C9   C7   C11
CONECT      C15    4 C7   C13  C16  H15
CONECT      C10    4 C9  H101 H102 H103
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C15  C12  C14  C18
CONECT      C14    4 C13 H141 H142 H143
CONECT      C18    3 C13  C17  O4
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C18  C16 H171 H172
CONECT      O4     1 C18
CONECT      O7     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      O8     2 C23  C24
CONECT      C24    4 O8  H241 H242 H243
CONECT      HC1    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    KWT             55
HETSYN     KWT [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,1
HETSYN   2 KWT 0,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3
HETSYN   3 KWT H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE
HETSYN   4 KWT ; WORTMANNIN
HETNAM     KWT (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)MET
HETNAM   2 KWT HYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3
HETNAM   3 KWT H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETAT
HETNAM   4 KWT E
FORMUL      KWT    C23 H24 O8

RESIDUE   KWZ     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C8
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C26
CONECT      C7     3 C2   C12  C16
CONECT      C8     4 C4   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C21  C25
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C17    4 C13  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      C21    4 N11  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N11  C24  H25 H25A
CONECT      C26    2 C6   N27
CONECT      N27    1 C26
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    KWZ             48
HETNAM     KWZ 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl
HETNAM   2 KWZ ]pyrimidine-2-carbonitrile
FORMUL      KWZ    C20 H21 F3 N4

RESIDUE   KX1     54
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N5   C7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C17
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   N18  H9   H9A
CONECT      C10    4 C2   C11  C13  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C14  H12 H12A
CONECT      C13    4 C10  C15  H13 H13A
CONECT      C14    4 C12  C16  H14 H14A
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C14  C15  H16 H16A
CONECT      C17    2 C6   N19
CONECT      N18    3 C9   C20  C24
CONECT      N19    1 C17
CONECT      C20    4 N18  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 N18  C23  H24 H24A
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    KX1             54
HETNAM     KX1 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-ca
HETNAM   2 KX1 rbonitrile
FORMUL      KX1    C20 H30 N4

RESIDUE   KX2     96
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   C20  HN1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C22
CONECT      N2     3 C24  HN2 HN2A
CONECT      O2     2 C6   C23
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C7   C24
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 C24
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C11  HO5
CONECT      C6     4 O2   C5   C7   H6
CONECT      O6     2 C12  C27
CONECT      C7     4 O3   C6   C8   H7
CONECT      C8     3 C7   C9   C25
CONECT      O8     1 C18
CONECT      C9     3 C8   C10  H9
CONECT      O9     1 C21
CONECT      C10    4 C9   C11  C26  H10
CONECT      C11    4 O5   C10  C12  H11
CONECT      C12    4 O6   C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C28  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  N29
CONECT      C18    3 O8   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  C21
CONECT      C21    3 O9   C16  C20
CONECT      C22    4 C2   H22 H22A H22B
CONECT      C23    4 O2   H23 H23A H23B
CONECT      C24    3 N2   O3   O4
CONECT      C25    4 C8   H25 H25A H25B
CONECT      C26    4 C10  H26 H26A H26B
CONECT      C27    4 O6   H27 H27A H27B
CONECT      C28    4 C14  H28 H28A H28B
CONECT      N29    3 C17  C30 HN29
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C36
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 N32  C35  H36 H36A
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    KX2             96
HETNAM     KX2 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimet
HETNAM   2 KX2 hoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrr
HETNAM   3 KX2 olidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(2
HETNAM   4 KX2 1),4,6,10,18-pentaen-9-yl carbamate
FORMUL      KX2    C34 H50 N4 O8

RESIDUE   KXA     48
CONECT      C01    3 C02  C04  H01
CONECT      C02    3 C01  C05  H02
CONECT      C03    3 C06  C08  H03
CONECT      C04    3 C01  C12  H04
CONECT      C05    3 C02  C13  H05
CONECT      C06    3 C03  C14  H06
CONECT      C07    3 C14  C15  H07
CONECT      C08    3 C03  C09  C15
CONECT      C09    3 C08  C10  C11
CONECT      C10    3 C09  C16  C19
CONECT      C11    3 C09  C17  C22
CONECT      C12    3 C04  C13  N24
CONECT      C13    3 C05  C12  O27
CONECT      C14    3 C06  C07  CL1
CONECT      C15    3 C07  C08  CL2
CONECT      C16    3 C10  C18  N23
CONECT      C17    3 C11  C20  N23
CONECT      C18    3 C16  N24  O26
CONECT      C19    4 C10  N24  H19 H19A
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C21    4 O27  H21 H21A H21B
CONECT      C22    4 C11  N25  H22 H22A
CONECT      N23    2 C16  C17
CONECT      N24    3 C12  C18  C19
CONECT      N25    3 C22 HN25 HN2A
CONECT      O26    1 C18
CONECT      O27    2 C13  C21
CONECT      CL1    1 C14
CONECT      CL2    1 C15
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
END   
HET    KXA             48
HETNAM     KXA 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphen
HETNAM   2 KXA yl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
FORMUL      KXA    C22 H19 Cl2 N3 O2

RESIDUE   KXB     44
CONECT      C01    3 C02  C04  H01
CONECT      C02    3 C01  C08  H02
CONECT      C03    3 C08  C09  H03
CONECT      C04    3 C01  C05  C09
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C05  C10  C13
CONECT      C07    3 C05  C11  C16
CONECT      C08    3 C02  C03  CL1
CONECT      C09    3 C03  C04  CL2
CONECT      C10    3 C06  C12  N19
CONECT      C11    3 C07  C14  N19
CONECT      C12    3 C10  N20  O22
CONECT      C13    4 C06  N20  H13 H13A
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C15    4 O23  H15 H15A H15B
CONECT      C16    4 C07  N21  H16 H16A
CONECT      C17    4 C18  N20  H17 H17A
CONECT      C18    4 C17  O23  H18 H18A
CONECT      N19    2 C10  C11
CONECT      N20    3 C12  C13  C17
CONECT      N21    3 C16 HN21 HN2A
CONECT      O22    1 C12
CONECT      O23    2 C15  C18
CONECT      CL1    1 C08
CONECT      CL2    1 C09
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    KXB             44
HETNAM     KXB 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy
HETNAM   2 KXB l)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
FORMUL      KXB    C18 H19 Cl2 N3 O2

RESIDUE   KXN     35
CONECT      O94    2 C94 HO94
CONECT      C94    3 O94  C93  C95
CONECT      C93    3 C94  O93  C92
CONECT      O93    2 C93 HO93
CONECT      C92    3 C93  C91  H92
CONECT      C95    3 C94  C96  H95
CONECT      C96    3 C95  C91  H96
CONECT      C91    3 C92  C96  C2
CONECT      C2     4 C91  O1   C3   H2
CONECT      O1     2 C2   C9
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C10  H4   H4A
CONECT      C10    3 C4   C9   C5
CONECT      C9     3 O1   C10  C8
CONECT      C8     3 C9   C7   H8
CONECT      C5     3 C10  O51  C6
CONECT      O51    2 C5  HO51
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   O71
CONECT      O71    2 C7  HO71
CONECT     HO94    1 O94
CONECT     HO93    1 O93
CONECT      H92    1 C92
CONECT      H95    1 C95
CONECT      H96    1 C96
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H8     1 C8
CONECT     HO51    1 O51
CONECT      H6     1 C6
CONECT     HO71    1 O71
END   
HET    KXN             35
HETNAM     KXN (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene
HETNAM   2 KXN -3,5,7-triol
FORMUL      KXN    C15 H14 O6

RESIDUE   KXO     46
CONECT      C4     3 C5   C15  H4
CONECT      C5     3 C4   C16  H5
CONECT      C6     3 C13  C14  H6
CONECT      C7     3 C15  N20  H7
CONECT      C8     4 C10  C17  H8   H8A
CONECT      C10    4 C8   N22  H10 H10A
CONECT      C13    3 C6   C2   C16
CONECT      C15    3 C4   C7   C18
CONECT      C17    4 C8   C9   N21  H17
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C13  C1   H2
CONECT      C3     3 C1   C14  H3
CONECT      C9     4 C17  C11  H9   H9A
CONECT      C11    4 C9   N22  H11 H11A
CONECT      C12    4 C19  N22  H12 H12A
CONECT      C14    3 C6   C3   F24
CONECT      C16    3 C5   C13  N20
CONECT      C18    3 C15  N21  O23
CONECT      C19    4 C12  F25  F26  F27
CONECT      N20    2 C7   C16
CONECT      N21    3 C17  C18 HN21
CONECT      N22    3 C10  C11  C12
CONECT      O23    1 C18
CONECT      F24    1 C14
CONECT      F25    1 C19
CONECT      F26    1 C19
CONECT      F27    1 C19
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN21    1 N21
END   
HET    KXO             46
HETNAM     KXO 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin
HETNAM   2 KXO -4-yl]pyridine-3-carboxamide
FORMUL      KXO    C19 H19 F4 N3 O1

RESIDUE   KY1     25
CONECT      CA     4 CB   C   HAC1 HAC2
CONECT      CB     4 CA   C1  HBC1 HBC2
CONECT      CG     3 CD1  CD2  N1
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CB   CD2  O2
CONECT      O2     1 C1
CONECT      N1     3 CG  H1N1 H1N2
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    KY1             25
HETNAM     KY1 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
FORMUL      KY1    C10 H11 N1 O3

RESIDUE   KYA     21
CONECT      N      2 C2   C7
CONECT      C1     3 C2   C3   C4
CONECT      O1     2 C3   HO1
CONECT      C2     3 N    C1   C5
CONECT      O2     1 C10
CONECT      C3     3 C1   O1   C6
CONECT      O3     2 C10  HO3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 N    C6   C10
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    3 O2   O3   C7
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO3    1 O3
END   
HET    KYA             21
HETSYN     KYA Kynurenic acid
HETNAM     KYA 4-hydroxyquinoline-2-carboxylic acid
FORMUL      KYA    C10 H7 N1 O3

RESIDUE   KYN     27
CONECT      C      3 OXT  CA   O
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      C1     3 O2   CB   CD2
CONECT      N1     3 CG   HN1 HN1A
CONECT      O2     1 C1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 C1   CA   HB   HBA
CONECT      CG     3 N1   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 C1   CG   CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    KYN             27
HETSYN     KYN L-KYNURENINE
HETNAM     KYN (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
FORMUL      KYN    C10 H12 N2 O3

RESIDUE   KYQ     32
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     2 CE   C11
CONECT      C11    3 NZ   C12  C13
CONECT      C12    3 C11  O16  O15
CONECT      O16    2 C12 HO16
CONECT      O15    1 C12
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13 HO14
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT     HO16    1 O16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO14    1 O14
CONECT     HOXT    1 OXT
END   
HET    KYQ             32
HETNAM     KYQ (E)-N~6~-(1-carboxy-2-hydroxyethylidene)-L-lysine
FORMUL      KYQ    C9 H16 N2 O5

RESIDUE   KYS     68
CONECT      O56    1 C54
CONECT      C54    3 O56  N55  N53
CONECT      N55    3 C54  C50 HN55
CONECT      C50    4 N55  C51  C49  H50
CONECT      C51    4 C50  S52 H511 H512
CONECT      S52    2 C51  C48
CONECT      N53    3 C54  C49 HN53
CONECT      C49    4 C50  N53  C48  H49
CONECT      C48    4 S52  C49  C47  H48
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C40 H451 H452
CONECT      C40    4 C45  C39 H401 H402
CONECT      C39    3 C40  O41  N19
CONECT      O41    1 C39
CONECT      N19    3 C39  C21 HN19
CONECT      C21    3 N19  C22  C20
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C33  H23
CONECT      C20    3 C21  C24  H20
CONECT      C24    3 C20  C33  H24
CONECT      C33    3 C23  C24  S30
CONECT      S30    4 C33  O31  O32  N26
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N26    3 S30  RU1  C28
CONECT      CL2    1 RU1
CONECT      C6     4 RU1  C7   C5   H6
CONECT      C7     4 RU1  C6   C8   H7
CONECT      C8     4 RU1  C7   C9   H8
CONECT      C9     4 RU1  C8   C10  H9
CONECT      C10    4 RU1  C9   C5   H10
CONECT      C5     4 RU1  C6   C10  H5
CONECT      C28    4 N26  C29 H281 H282
CONECT      C29    4 C28  N27 H291 H292
CONECT      N27    3 RU1  C29 HN27
CONECT     HN55    1 N55
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN53    1 N53
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     HN19    1 N19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN27    1 N27
END   
HET    KYS             68
HETNAM     KYS N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,
HETNAM   2 KYS 6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTA
HETNAM   3 KYS NAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III)
FORMUL      KYS    C24 H31 Cl1 N5 O4 Ru1 S2

RESIDUE   KYT     73
CONECT      CL1    1 RU1
CONECT      N1     4 RU1  C1  HAF1 HAF2
CONECT      C1     4 N1   C2   C13  HAE
CONECT      C2     4 C1   N3  HAD1 HAD2
CONECT      C3     4 RU1  C4   C7   C11
CONECT      C4     4 C3   C5   C6   H10
CONECT      C5     4 C4  H81C H82C H83C
CONECT      C6     4 C4  H71C H72C H73C
CONECT      C7     3 C3   C8   H1
CONECT      C8     4 RU1  C7   C9   H2
CONECT      C9     3 C8   C10  C12
CONECT      C10    4 C9  H91C H92C H93C
CONECT      C11    3 C3   C12  H5
CONECT      C12    4 RU1  C9   C11  H4
CONECT      N2     4 RU1  C13 HAI1 HAI2
CONECT      C13    4 C1   N2   C14  HAH
CONECT      C14    4 C13  N3  HAG1 HAG2
CONECT      N3     3 C2   C14  C15
CONECT      C15    3 N3   O1   C16
CONECT      O1     1 C15
CONECT      C16    4 C15  C17 H401 H402
CONECT      C17    4 C16  C18 H451 H452
CONECT      C18    4 C17  C19 H461 H462
CONECT      C19    4 C18  C20 H471 H472
CONECT      C20    4 C19  C21  S1   H48
CONECT      C21    4 C20  N4   C23  H49
CONECT      N4     3 C21  C24  H53
CONECT      S1     2 C20  C22
CONECT      C22    4 S1   C23 H511 H512
CONECT      C23    4 C21  C22  N5   H50
CONECT      N5     3 C23  C24  H55
CONECT      C24    3 N4   N5   O2
CONECT      O2     1 C24
CONECT     HAF1    1 N1
CONECT     HAF2    1 N1
CONECT      H1     1 C7
CONECT      H2     1 C8
CONECT      H5     1 C11
CONECT      H4     1 C12
CONECT     HAI1    1 N2
CONECT     HAI2    1 N2
CONECT      HAE    1 C1
CONECT     HAD1    1 C2
CONECT     HAD2    1 C2
CONECT      HAH    1 C13
CONECT      H10    1 C4
CONECT     H81C    1 C5
CONECT     H82C    1 C5
CONECT     H83C    1 C5
CONECT     H71C    1 C6
CONECT     H72C    1 C6
CONECT     H73C    1 C6
CONECT     H91C    1 C10
CONECT     H92C    1 C10
CONECT     H93C    1 C10
CONECT     HAG1    1 C14
CONECT     HAG2    1 C14
CONECT     H401    1 C16
CONECT     H402    1 C16
CONECT     H451    1 C17
CONECT     H452    1 C17
CONECT     H461    1 C18
CONECT     H462    1 C18
CONECT     H471    1 C19
CONECT     H472    1 C19
CONECT      H48    1 C20
CONECT      H49    1 C21
CONECT      H53    1 N4
CONECT      H50    1 C23
CONECT      H55    1 N5
CONECT     H511    1 C22
CONECT     H512    1 C22
END   
HET    KYT             73
HETNAM     KYT (3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-
HETNAM   2 KYT 5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-O
HETNAM   3 KYT NE-P-CYMENE-CHLORO-RUTHENIUM(III)
FORMUL      KYT    C24 H39 Cl1 N5 O2 Ru1 S1 1+

RESIDUE   KZ9     33
CONECT      OAB    2 CAQ  HAB
CONECT      CAQ    3 OAB  CAG  CAE
CONECT      CAG    3 CAQ  CAR  HAG
CONECT      CAE    3 CAQ  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAR  HAF
CONECT      CAR    3 CAG  CAF  CAS
CONECT      CAS    4 CAR  CAP  NAL  HAS
CONECT      CAP    3 CAS  CAM  CAO
CONECT      CAM    3 CAP  OAA  CAI
CONECT      OAA    1 CAM
CONECT      CAI    4 CAM  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAJ HAH1 HAH2
CONECT      CAJ    4 CAH  CAO HAJ1 HAJ2
CONECT      CAO    3 CAP  CAJ  NAK
CONECT      NAK    3 CAO  CAN  HAK
CONECT      CAN    3 NAK  SAC  NAL
CONECT      SAC    1 CAN
CONECT      NAL    3 CAS  CAN  HAL
CONECT      HAB    1 OAB
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAS    1 CAS
CONECT      HAL    1 NAL
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAK    1 NAK
END   
HET    KZ9             33
HETSYN     KZ9 (4S)-4-(3-hydroxyphenyl)-2-thioxo-2,3,4,6,7,8-hexahydro
HETSYN   2 KZ9 quinazolin-5(1H)-one
HETNAM     KZ9 (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQ
HETNAM   2 KZ9 UINAZOLIN-5(6H)-ONE
FORMUL      KZ9    C14 H14 N2 O2 S1

RESIDUE   KZI     54
CONECT      O1     1 C14
CONECT      O2     2 C19  C21
CONECT      O3     2 C23  C27
CONECT      N4     2 C13  C22
CONECT      N5     3 C20  C22  HN5
CONECT      N6     3 C14  HN6 HN6A
CONECT      N8     2 C15  C17
CONECT      N9     3 C13  C18  HN9
CONECT      C10    3 C19  C23  H10
CONECT      C11    4 C20  C25  H11 H11A
CONECT      C12    3 C18  C23  H12
CONECT      C13    3 N4   N9   C17
CONECT      C14    3 O1   N6   C17
CONECT      C15    3 N8   C22  H15
CONECT      C16    3 C18  C19  H16
CONECT      C17    3 N8   C13  C14
CONECT      C18    3 N9   C12  C16
CONECT      C19    3 O2   C10  C16
CONECT      C20    4 N5   C11  C24  H20
CONECT      C21    4 O2   H21 H21A H21B
CONECT      C22    3 N4   N5   C15
CONECT      C23    3 O3   C10  C12
CONECT      C24    4 C20  C28  N42  H24
CONECT      C25    4 C11  C26  H25 H25A
CONECT      C26    4 C25  C28  H26 H26A
CONECT      C27    4 O3   H27 H27A H27B
CONECT      C28    4 C24  C26  H28 H28A
CONECT      N42    3 C24 HN42 HN4A
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN42    1 N42
CONECT     HN4A    1 N42
END   
HET    KZI             54
HETNAM     KZI 5-{[(1R,2S)-2-aminocyclohexyl]amino}-3-[(3,5-dimethoxyp
HETNAM   2 KZI henyl)amino]pyrazine-2-carboxamide
FORMUL      KZI    C19 H26 N6 O3

RESIDUE   KZL     53
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      N11    3 C5   C12 HN11
CONECT      C12    3 N11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N24
CONECT      N15    3 C14  C16  C23
CONECT      C16    3 N15  C17  N21
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18 HN20 HN2A
CONECT      N21    2 C16  N22
CONECT      N22    2 N21  C23
CONECT      C23    3 N15  N22  H23
CONECT      N24    3 C14  C25 HN24
CONECT      C25    4 N24  C26  C27  C28
CONECT      C26    4 C25  N29  H26 H26A
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      N29    3 C26 HN29 HN2B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H23    1 C23
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN29    1 N29
CONECT     HN2B    1 N29
END   
HET    KZL             53
HETNAM     KZL 5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyp
HETNAM   2 KZL henyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxam
HETNAM   3 KZL ide
FORMUL      KZL    C18 H24 N8 O3

RESIDUE   KZM     68
CONECT      O1     1 C13
CONECT      O2     2 C18  C20
CONECT      O3     2 C22  C26
CONECT      N4     2 C12  C21
CONECT      N5     3 C19  C21  HN5
CONECT      N6     3 C13  HN6 HN6A
CONECT      C7     3 N14  C16  N29
CONECT      N8     3 C12  C17  HN8
CONECT      C9     3 C18  C22  H9
CONECT      C10    4 C19  C24  H10 H10A
CONECT      C11    3 C17  C22  H11
CONECT      C12    3 N4   N8   C16
CONECT      C13    3 O1   N6   C16
CONECT      N14    3 C7   C21  N30
CONECT      C15    3 C17  C18  H15
CONECT      C16    3 C7   C12  C13
CONECT      C17    3 N8   C11  C15
CONECT      C18    3 O2   C9   C15
CONECT      C19    4 N5   C10  C23  H19
CONECT      C20    4 O2   H20 H20A H20B
CONECT      C21    3 N4   N5   N14
CONECT      C22    3 O3   C9   C11
CONECT      C23    4 C19  C27  N28  H23
CONECT      C24    4 C10  C25  H24 H24A
CONECT      C25    4 C24  C27  H25 H25A
CONECT      C26    4 O3   H26 H26A H26B
CONECT      C27    4 C23  C25  H27 H27A
CONECT      N28    3 C23 HN28 HN2A
CONECT      N29    2 C7   C31
CONECT      N30    2 N14  C31
CONECT      C31    3 N29  N30  C32
CONECT      C32    3 C31  C33  C34
CONECT      C33    3 C32  C35  H33
CONECT      C34    3 C32  C36  H34
CONECT      C35    3 C33  C37  H35
CONECT      C36    3 C34  C37  O66
CONECT      C37    3 C35  C36  H37
CONECT      O66    2 C36 HO66
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     HO66    1 O66
CONECT      HN5    1 N5
END   
HET    KZM             68
HETNAM     KZM 5-{[(1R,2S)-2-aminocyclohexyl]amino}-7-[(3,5-dimethoxyp
HETNAM   2 KZM henyl)amino]-2-(3-hydroxyphenyl)[1,2,4]triazolo[1,5-c]p
HETNAM   3 KZM yrimidine-8-carboxamide
FORMUL      KZM    C26 H30 N8 O4

RESIDUE   L00     73
CONECT      N5     3 C9   C1   C2
CONECT      C9     3 N5   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C29
CONECT      C12    3 C11  C13  CL
CONECT      C13    3 C12  N1   N2
CONECT      N1     2 C9   C13
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C20    4 N6   C21  C22  C30
CONECT      N6     3 C20 HN61 HN62
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C26 H221 H222
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      N3     2 N4   C30
CONECT      N4     2 N3   C29
CONECT      C29    3 C11  N4   O4
CONECT      O4     2 C29  C30
CONECT      C30    3 C20  N3   O4
CONECT      C1     4 N5   C6   H11  H12
CONECT      C2     4 N5   C3   H21  H22
CONECT      CL     1 C12
CONECT      C3     4 C2   O1   H31  H32
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   H41  H42  H43
CONECT      C5     4 C6   C7   C8   H5
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C5   C6   H71  H72
CONECT      C8     4 C5   H81  H82  H83
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    L00             73
HETSYN     L00 N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXA
HETSYN   2 L00 DIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-ME
HETSYN   3 L00 THYLCYCLOPROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETH
HETSYN   4 L00 ANESULFONAMIDE
HETNAM     L00 (2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-meth
HETNAM   2 L00 ylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)am
HETNAM   3 L00 ino]pyridin-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-
HETNAM   4 L00 2-amine
FORMUL      L00    C26 H35 Cl1 N6 O4 S1

RESIDUE   L01     80
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   N4  H3C1 H3C2
CONECT      N4     3 C3   C5   C8
CONECT      C5     4 N4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C8     3 N4   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C21  C28  H19
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C19  O30  C31  H28
CONECT      O30    2 C28  H30
CONECT      C31    4 C28  N32 H311 H312
CONECT      N32    3 C31  C35  H32
CONECT      C35    4 N32  C36 H351 H352
CONECT      C36    3 C35  C37  C43
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  O41  C43
CONECT      O41    2 C40  C42
CONECT      C42    4 O41 H421 H422 H423
CONECT      C43    3 C36  C40  H43
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 O30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H43    1 C43
END   
HET    L01             80
HETSYN     L01 HYDROXYETHYLAMINE BACE INHIBITOR
HETNAM     L01 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMI
HETNAM   2 L01 NO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE
FORMUL      L01    C32 H41 N3 O4

RESIDUE   L02     34
CONECT      N1     3 N3   C6   H1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   C8   C15  H7
CONECT      C8     4 C7   C10 H8C1 H8C2
CONECT      C10    4 C8   N12 H101 H102
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C15 H131 H132
CONECT      C15    4 C7   C13 H151 H152
CONECT      C20    3 C21  C28  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  CL1
CONECT      C28    3 C20  C26  H28
CONECT      CL1    1 C26
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
END   
HET    L02             34
HETNAM     L02 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
FORMUL      L02    C14 H16 Cl1 N3

RESIDUE   L03     22
CONECT      C1     4 S2  H1C1 H1C2 H1C3
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   N4   N7
CONECT      N4     2 C3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   N7   C8
CONECT      N7     3 C3   C6   H7
CONECT      C8     3 C6   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10 CL12  C13
CONECT     CL12    1 C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    L03             22
HETNAM     L03 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE
FORMUL      L03    C9 H8 Cl1 N3 S1

RESIDUE   L04    100
CONECT      C1     4 C2   C23 H11A H12A
CONECT      C2     4 C1   C3   C18  H2
CONECT      C3     3 C2   O4   O5
CONECT      C4     4 C21  H41 H42A H43A
CONECT      C5     3 C6   C13  C43
CONECT      C6     3 C5   C17  H6
CONECT      C7     4 C8   C16  C18  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C5   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C7   N18  O17
CONECT      C17    3 C6   C41  H17
CONECT      C18    4 C2   C7  H181 H182
CONECT      C19    4 C20  C27  N18  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C4   C20  C22  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C1   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  N1  H251 H252
CONECT      C26    3 C29  N1   O1
CONECT      C27    3 C19  N29  O28
CONECT      C28    4 C36  N1  H281 H282
CONECT      C29    3 C26  C36  C37
CONECT      C30    3 C31  C35  N29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    3 C28  C29  C38
CONECT      C37    3 C29  C40  H37
CONECT      C38    3 C36  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C37  C39  H40
CONECT      C41    3 C17  C42  F1
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C5   C42  H43
CONECT      N1     3 C25  C26  C28
CONECT      N18    3 C16  C19  HN8
CONECT      N29    3 C27  C30  HN9
CONECT      O1     1 C26
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      O17    1 C16
CONECT      O28    1 C27
CONECT      F1     1 C41
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H43A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      HN8    1 N18
CONECT      HN9    1 N29
CONECT      HO5    1 O5
END   
HET    L04            100
HETSYN     L04 L004
HETNAM     L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMO
HETNAM   2 L04 YL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-Y
HETNAM   3 L04 L)-BUTYL]-HEXANOIC ACID
FORMUL      L04    C43 H48 F1 N3 O5

RESIDUE   L05     49
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C28
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   C9   C20
CONECT      C9     3 C8   C10  C22
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C20
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C8   N12  O21
CONECT      O21    1 C20
CONECT      C22    3 C9   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C6   C29  H28
CONECT      C29    3 C3   C28  H29
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    L05             49
HETNAM     L05 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-D
HETNAM   2 L05 IONE
FORMUL      L05    C24 H20 N2 O3

RESIDUE   L06     28
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2   H11 H12A
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C7   HN8
CONECT      N9     3 C7  HN91 HN92
CONECT      C10    3 C2   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      HS     1 S
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      HN8    1 N8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H12    1 O12
END   
HET    L06             28
HETNAM     L06 5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANO
HETNAM   2 L06 IC ACID
FORMUL      L06    C7 H15 N3 O2 S1

RESIDUE   L07     30
CONECT      C7     4 C8   C6   H1   H2
CONECT      C8     4 C7   H3   H4   H5
CONECT      C12    3 C11  C1   H6
CONECT      C11    3 C12  C10  H7
CONECT      C10    3 C11  C9   H8
CONECT      C9     3 C10  C2   H9
CONECT      N2     2 C4   C5
CONECT      N1     2 C1   C
CONECT      N      3 C    H10  H11
CONECT      C2     3 C9   C3   C1
CONECT      C3     3 C2   C4   S
CONECT      C4     3 N2   C3   C
CONECT      C5     3 N2   C6   S
CONECT      C6     4 C7   C5   H12  H13
CONECT      C1     3 C12  N1   C2
CONECT      C      3 N1   N    C4
CONECT      S      2 C3   C5
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C12
CONECT      H7     1 C11
CONECT      H8     1 C10
CONECT      H9     1 C9
CONECT      H10    1 N
CONECT      H11    1 N
CONECT      H12    1 C6
CONECT      H13    1 C6
END   
HET    L07             30
HETSYN     L07 CL075, 3M-002
HETNAM     L07 2-propyl[1,3]thiazolo[4,5-c]quinolin-4-amine
FORMUL      L07    C13 H13 N3 S1

RESIDUE   L08     60
CONECT      O4     1 N3
CONECT      N3     3 O4   C11  O3
CONECT      C11    3 N3   C10  C12
CONECT      C10    3 C11  C15  S1
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C16    3 C13  C8   C17
CONECT      C8     3 C16  C35  H8
CONECT      C35    3 C8   N20  H35
CONECT      N20    2 C35  C18
CONECT      C18    3 N20  N1   C17
CONECT      N1     3 C18  C19  C22
CONECT      C19    4 N1   C20 H191 H192
CONECT      C20    4 C19  N2  H201 H202
CONECT      N2     3 C20  C21  C23
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 N1   C21 H221 H222
CONECT      C23    3 N2   O2   C24
CONECT      O2     1 C23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C17    3 C16  C18  H17
CONECT      S1     2 C10  C1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C2   C9
CONECT      C9     4 O7   C33  H91  H92
CONECT      C33    4 C9  H331 H332 H333
CONECT      O3     1 N3
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H35    1 C35
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H17    1 C17
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    L08             60
HETNAM     L08 1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}P
HETNAM   2 L08 YRIDIN-2-YL)PIPERAZINE
FORMUL      L08    C25 H26 N4 O4 S1

RESIDUE   L09     50
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C5     3 C2   C6   N28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   N27
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    3 N11  C13  C26
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 CL16  C17
CONECT     CL16    1 C15
CONECT      C17    3 C15  C18  C26
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      C26    3 C12  C17  H26
CONECT      N27    3 C7   N28  H27
CONECT      N28    2 C5   N27
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 N27
END   
HET    L09             50
HETNAM     L09 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRID
HETNAM   2 L09 IN-3-YLOXY)METHYL]PHENYL}UREA
FORMUL      L09    C20 H22 Cl1 N5 O2

RESIDUE   L0B     52
CONECT      O1     1 C3
CONECT      C3     3 O1   C8   C1
CONECT      C21    3 C10  C20  H21
CONECT      C10    3 C21  C19  H10
CONECT      C19    3 C10  C17  H19
CONECT      C17    3 C19  C18  C16
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C21  C18  H20
CONECT      C14    4 C11  C16 H141 H142
CONECT      C11    4 C14  C13  N1   H11
CONECT      C13    4 C11  C15 H131 H132
CONECT      C15    4 C13  C12 H151 H152
CONECT      C12    4 C15  C9  H121 H122
CONECT      C9     4 C12  N1   C8   H9
CONECT      N1     3 C11  C9   C22
CONECT      C22    4 N1  H221 H222 H223
CONECT      C8     4 C3   C9  H81C H82C
CONECT      C16    4 C17  C14  O2   H16
CONECT      O2     2 C16  HA
CONECT      C4     3 C1   C7   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C1   C5   H2
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   H7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H16    1 C16
CONECT      HA     1 O2
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 C10
END   
HET    L0B             52
HETNAM     L0B Alpha-Lobeline
FORMUL      L0B    C22 H27 N1 O2

RESIDUE   L0C     53
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H35
CONECT      C4     3 C3   C5   H36
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H37
CONECT      C7     3 C2   C6   H38
CONECT      C8     3 C5   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H39
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  N13  H40
CONECT      N13    3 C12  N15  H14
CONECT      N15    2 N13  C16
CONECT      C16    3 C11  N15  C17
CONECT      C17    3 C16  N18  N33
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C32
CONECT      C20    3 C19  C21  H41
CONECT      C21    3 C20  C22  H42
CONECT      C22    3 C21  C23  C31
CONECT      C23    4 C22  N24  H43  H44
CONECT      N24    4 C23  C26  C30  H25
CONECT      C26    4 N24  C27  H45  H46
CONECT      C27    4 C26  O28  H47  H48
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30  H49  H50
CONECT      C30    4 N24  C29  H51  H52
CONECT      C31    3 C22  C32  H53
CONECT      C32    3 C19  C31  N33
CONECT      N33    3 C17  C32  H34
CONECT      H14    1 N13
CONECT      H25    1 N24
CONECT      H34    1 N33
CONECT      H35    1 C3
CONECT      H36    1 C4
CONECT      H37    1 C6
CONECT      H38    1 C7
CONECT      H39    1 N10
CONECT      H40    1 C12
CONECT      H41    1 C20
CONECT      H42    1 C21
CONECT      H43    1 C23
CONECT      H44    1 C23
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C27
CONECT      H48    1 C27
CONECT      H49    1 C29
CONECT      H50    1 C29
CONECT      H51    1 C30
CONECT      H52    1 C30
CONECT      H53    1 C31
END   
HET    L0C             53
HETNAM     L0C 4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3
HETNAM   2 L0C -YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
FORMUL      L0C    C22 H22 F1 N6 O2 1+

RESIDUE   L0D     22
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C7
CONECT      N4     2 C3   N5
CONECT      N5     3 C1   N4   HN5
CONECT      C7     3 C3   N8   N15
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  N15
CONECT      N15    3 C7   C14 HN15
CONECT      HN5    1 N5
CONECT     HN15    1 N15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    L0D             22
HETNAM     L0D 2-(1H-pyrazol-3-yl)-1H-benzimidazole
FORMUL      L0D    C10 H8 N4

RESIDUE   L0E     55
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N28
CONECT      N3     3 C2   C4   H35
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H36
CONECT      N6     3 C5   N8   H7
CONECT      N8     2 N6   C9
CONECT      C9     3 C4   N8   C10
CONECT      C10    3 C9   N11  N26
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C25
CONECT      C13    3 C12  C14  H37
CONECT      C14    3 C13  C15  C23
CONECT      C15    4 C14  N16  H38  H39
CONECT      N16    4 C15  C18  C22  H17
CONECT      C18    4 N16  C19  H40  H41
CONECT      C19    4 C18  O20  H42  H43
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  H44  H45
CONECT      C22    4 N16  C21  H46  H47
CONECT      C23    3 C14  C24  H48
CONECT      C24    3 C23  C25  H49
CONECT      C25    3 C12  C24  N26
CONECT      N26    3 C10  C25  H27
CONECT      N28    3 C2   C29  H50
CONECT      C29    3 N28  C30  C34
CONECT      C30    3 C29  C31  H51
CONECT      C31    3 C30  C32  H52
CONECT      C32    3 C31  C33  H53
CONECT      C33    3 C32  C34  H54
CONECT      C34    3 C29  C33  H55
CONECT      H7     1 N6
CONECT      H17    1 N16
CONECT      H27    1 N26
CONECT      H35    1 N3
CONECT      H36    1 C5
CONECT      H37    1 C13
CONECT      H38    1 C15
CONECT      H39    1 C15
CONECT      H40    1 C18
CONECT      H41    1 C18
CONECT      H42    1 C19
CONECT      H43    1 C19
CONECT      H44    1 C21
CONECT      H45    1 C21
CONECT      H46    1 C22
CONECT      H47    1 C22
CONECT      H48    1 C23
CONECT      H49    1 C24
CONECT      H50    1 N28
CONECT      H51    1 C30
CONECT      H52    1 C31
CONECT      H53    1 C32
CONECT      H54    1 C33
CONECT      H55    1 C34
END   
HET    L0E             55
HETNAM     L0E 4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-B
HETNAM   2 L0E ENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM
FORMUL      L0E    C22 H24 N7 O2 1+

RESIDUE   L0F     36
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C20
CONECT      N3     3 C2   C4   H26
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H27
CONECT      N6     3 C5   N8   H7
CONECT      N8     2 N6   C9
CONECT      C9     3 C4   N8   C10
CONECT      C10    3 C9   N11  N18
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H28
CONECT      C14    3 C13  C15  H29
CONECT      C15    3 C14  C16  H30
CONECT      C16    3 C15  C17  H31
CONECT      C17    3 C12  C16  N18
CONECT      N18    3 C10  C17  H19
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H32
CONECT      C22    3 C21  C23  H33
CONECT      C23    3 C22  C24  H34
CONECT      C24    3 C23  C25  H35
CONECT      C25    3 C20  C24  H36
CONECT      H7     1 N6
CONECT      H19    1 N18
CONECT      H26    1 N3
CONECT      H27    1 C5
CONECT      H28    1 C13
CONECT      H29    1 C14
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C21
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C25
END   
HET    L0F             36
HETNAM     L0F N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
FORMUL      L0F    C17 H13 N5 O1

RESIDUE   L0G     53
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N7
CONECT      N3     3 C2   C4   H33
CONECT      C4     4 N3   C5   C6   H34
CONECT      C5     4 C4   C6   H35  H36
CONECT      C6     4 C4   C5   H37  H38
CONECT      N7     3 C2   C8   H39
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   N10  H40
CONECT      N10    3 C9   N12  H11
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  N15  N31
CONECT      N15    3 C14  C17  H16
CONECT      C17    3 N15  C18  C30
CONECT      C18    3 C17  C19  H41
CONECT      C19    3 C18  C20  C28
CONECT      C20    4 C19  N21  H42  H43
CONECT      N21    4 C20  C23  C27  H22
CONECT      C23    4 N21  C24  H44  H45
CONECT      C24    4 C23  O25  H46  H47
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H48  H49
CONECT      C27    4 N21  C26  H50  H51
CONECT      C28    3 C19  C29  H52
CONECT      C29    3 C28  C30  H53
CONECT      C30    3 C17  C29  N31
CONECT      N31    3 C14  C30  H32
CONECT      H11    1 N10
CONECT      H16    1 N15
CONECT      H22    1 N21
CONECT      H32    1 N31
CONECT      H33    1 N3
CONECT      H34    1 C4
CONECT      H35    1 C5
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C6
CONECT      H39    1 N7
CONECT      H40    1 C9
CONECT      H41    1 C18
CONECT      H42    1 C20
CONECT      H43    1 C20
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C29
END   
HET    L0G             53
HETNAM     L0G 2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(
HETNAM   2 L0G MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
FORMUL      L0G    C19 H25 N7 O2 2+

RESIDUE   L0H     36
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C20
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   N6   H5
CONECT      N6     3 C5   N8   H6
CONECT      N8     2 N6   C9
CONECT      C9     3 C4   N8   C10
CONECT      C10    3 C9   N11  N18
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N18
CONECT      N18    3 C10  C17  H18
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT      H18    1 N18
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    L0H             36
HETNAM     L0H N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE
FORMUL      L0H    C17 H13 N5 O1

RESIDUE   L0I     52
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N7
CONECT      N3     3 C2   C4   H32
CONECT      C4     4 N3   C5   C6   H33
CONECT      C5     4 C4   C6   H34  H35
CONECT      C6     4 C4   C5   H36  H37
CONECT      N7     3 C2   C8   H38
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   N10  H39
CONECT      N10    3 C9   N12  H11
CONECT      N12    2 N10  C13
CONECT      C13    3 C8   N12  C14
CONECT      C14    3 C13  N15  N30
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  C29
CONECT      C17    3 C16  C18  H40
CONECT      C18    3 C17  C19  H41
CONECT      C19    3 C18  C20  C28
CONECT      C20    4 C19  N21  H42  H43
CONECT      N21    4 C20  C23  C27  H22
CONECT      C23    4 N21  C24  H44  H45
CONECT      C24    4 C23  O25  H46  H47
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H48  H49
CONECT      C27    4 N21  C26  H50  H51
CONECT      C28    3 C19  C29  H52
CONECT      C29    3 C16  C28  N30
CONECT      N30    3 C14  C29  H31
CONECT      H11    1 N10
CONECT      H22    1 N21
CONECT      H31    1 N30
CONECT      H32    1 N3
CONECT      H33    1 C4
CONECT      H34    1 C5
CONECT      H35    1 C5
CONECT      H36    1 C6
CONECT      H37    1 C6
CONECT      H38    1 N7
CONECT      H39    1 C9
CONECT      H40    1 C17
CONECT      H41    1 C18
CONECT      H42    1 C20
CONECT      H43    1 C20
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
END   
HET    L0I             52
HETNAM     L0I 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}
HETNAM   2 L0I -1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
FORMUL      L0I    C19 H24 N7 O2 1+

RESIDUE   L0R     54
CONECT      C01    4 C02  C06  H1   H2
CONECT      C02    4 C01  N03  H3   H4
CONECT      N03    3 C02  C04  C11
CONECT      C04    4 N03  C05  C07  H5
CONECT      C05    4 C04  C06  H6   H7
CONECT      C06    4 C01  C05  H8   H9
CONECT      C07    3 C04  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C26  C27
CONECT      C10    3 C21  C23  H10
CONECT      C11    3 N03  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  O14  H11  H12
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C19  H13
CONECT      C17    3 C18  C19  H14
CONECT      C18    3 C17  C20  H15
CONECT      C19    3 C16  C17  H16
CONECT      C20    3 C15  C18  H17
CONECT      C21    3 C10  C25  H18
CONECT      C22    3 C23  C24  H19
CONECT      C23    3 C10  C22  H20
CONECT      C24    3 C22  C25  C28
CONECT      C25    3 C21  C24  C26
CONECT      C26    4 N09  C25  H21  H22
CONECT      C27    4 N09  C28  H23  H24
CONECT      C28    4 C24  C27  H25  H26
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C02
CONECT      H4     1 C02
CONECT      H5     1 C04
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C06
CONECT      H9     1 C06
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    L0R             54
HETNAM     L0R 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pipe
HETNAM   2 L0R ridin-1-yl]-2-phenoxyethanone
FORMUL      L0R    C23 H26 N2 O3

RESIDUE   L10     47
CONECT     CL16    1 C15
CONECT      C15    3CL16  C14  C17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C12  H18
CONECT      C12    3 C13  C18  N11
CONECT      N11    3 C12  C9   H11
CONECT      C9     3 N11  O10  N8
CONECT      O10    1 C9
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   C6   N19
CONECT      C6     3 C7   C5   H6
CONECT      N19    3 C7   N20  C21
CONECT      N20    3 N19  C5   H20
CONECT      C5     3 C6   N20  C2
CONECT      C2     4 C5   C4   C3   C1
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C21    3 N19  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H11    1 N11
CONECT      H6     1 C6
CONECT      H20    1 N20
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    L10             47
HETNAM     L10 N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-
HETNAM   2 L10 YLIDENE]-N'-(4-CHLOROPHENYL)UREA
FORMUL      L10    C20 H21 Cl1 N4 O1

RESIDUE   L11     56
CONECT     CL15    1 C14
CONECT      C14    3CL15  C13  C16
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C16    3 C14  C17  C25
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C24  C20
CONECT      C24    3 C19  N23  H24
CONECT      N23    2 C24  C22
CONECT      C22    3 N23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C25    3 C16  C11  H25
CONECT      C11    3 C12  C25  N10
CONECT      N10    3 C11  C8   H10
CONECT      C8     3 N10  O9   C6
CONECT      O9     1 C8
CONECT      C6     3 C8   C7   C5
CONECT      C7     3 C6   C2   H7
CONECT      C2     4 C7   F1   C3   H2
CONECT      F1     1 C2
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   N26  H41
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      N26    3 C4   C31  C27
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  O29 H301 H302
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  C27 H281 H282
CONECT      C27    4 N26  C28 H271 H272
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT      H10    1 N10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    L11             56
HETNAM     L11 N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-
FORMUL      L11    C23 H25 Cl1 F1 N3 O3

RESIDUE   L12     31
CONECT      C4     3 C5   C11  C21
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   N12  H10
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C15  H13
CONECT      C15    3 C7   C13  H15
CONECT      C11    3 C4   N11  H11
CONECT      C20    3 C21  C28  H20
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24  N11
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      N11    3 C11  C22  HA
CONECT      C28    3 C20  C26  H28
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      HA     1 N11
CONECT      H28    1 C28
END   
HET    L12             31
HETSYN     L12 INHIBITOR OF P38 KINASE
HETNAM     L12 3-(2-PYRIDIN-4-YLETHYL)-1H-INDOLE
FORMUL      L12    C15 H14 N2

RESIDUE   L13     24
CONECT      N14    3 N5  H141 H142
CONECT      N5     3 N14  C1   C4
CONECT      C1     3 N5   S6   N2
CONECT      S6     1 C1
CONECT      N2     3 C1   N3   HN2
CONECT      N3     2 N2   C4
CONECT      C4     3 N5   N3   C7
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   C13
CONECT      C13    4 C8  H131 H132 H133
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    L13             24
HETNAM     L13 4-AMINO-5-(2-METHYLPHENYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL
HETNAM   2 L13 E-3-THIONE
FORMUL      L13    C9 H10 N4 S1

RESIDUE   L14     24
CONECT      OAA    2 CAI HOAA
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    1 CAI
CONECT      OAD    1 CAJ
CONECT      CAE    4 CAF  CAK  HAE HAEA
CONECT      CAF    4 CAE  CAL  HAF HAFA
CONECT      CAG    4 CAH  CAK  HAG HAGA
CONECT      CAH    4 CAG  CAL  HAH HAHA
CONECT      CAI    3 OAA  OAC  CAK
CONECT      CAJ    3 OAB  OAD  CAL
CONECT      CAK    4 CAE  CAG  CAI  HAK
CONECT      CAL    4 CAF  CAH  CAJ  HAL
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    L14             24
HETNAM     L14 trans-cyclohexane-1,4-dicarboxylic acid
FORMUL      L14    C8 H12 O4

RESIDUE   L15     30
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   N3   C6
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   H4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C7   C14  H15
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    L15             30
HETNAM     L15 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
FORMUL      L15    C12 H15 N3

RESIDUE   L17     53
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   N1   C11
CONECT      N1     3 C2   C4   O1
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1   F1   F2
CONECT      C1     4 C11  N18  H11  H12
CONECT      N18    3 C1   C21  H18
CONECT      C21    3 N18  N2   C3
CONECT      N2     3 C21  C10  O28
CONECT      C10    3 N2   C24  C33
CONECT      C24    3 C10  C25  CL2
CONECT      C25    3 C24  C3   H25
CONECT      C3     3 C21  C25  H3
CONECT      O28    1 N2
CONECT      CL2    1 C24
CONECT      C33    4 C10  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40  C7   H39
CONECT      C40    3 C39  C43  C50
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  CL1
CONECT      C45    3 C44  C9   H45
CONECT      C50    3 C40  C9   H50
CONECT      C9     3 C45  C50  H9
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      CL1    1 C44
CONECT      O1     1 N1
CONECT      C7     4 C39  H71  H72  H73
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT      H3     1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT      H39    1 C39
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H50    1 C50
CONECT      H9     1 C9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    L17             53
HETSYN     L17 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETH
HETSYN   2 L17 YL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETH
HETSYN   3 L17 YL]ACETAMIDE
HETNAM     L17 L17
FORMUL      L17    C22 H20 Cl2 F2 N4 O3

RESIDUE   L18     48
CONECT      C8     4 C9   C10  C7   H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    3 C16  C13  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C13  H19
CONECT      C13    3 C11  C15  C19
CONECT      C1     4 C2   N1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C5  H3C1 H3C2
CONECT      C5     4 C3   C6  H5C1 H5C2
CONECT      C6     4 C5   C7   N1   H6
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C14    4 N1  H141 H142 H143
CONECT      N1     3 C1   C6   C14
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    L18             48
HETNAM     L18 (2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperi
HETNAM   2 L18 dine
FORMUL      L18    C18 H29 N1

RESIDUE   L1A     98
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C7   C14  HN1
CONECT      C7     3 N1   C8   O1
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     4 C4   C8   H91  H92
CONECT      O1     1 C7
CONECT      N2     3 C8   S2   HN2
CONECT      C10    3 N3   C14  O2
CONECT      N3     3 C10  C16  HN3
CONECT      C11    3 C12  S1   H11
CONECT      C12    3 C11  C13  N5
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N1   C10  C13  H14
CONECT      S1     2 C11  C15
CONECT      N4     3 C15 HN41 HN42
CONECT      C15    3 S1   N4   N5
CONECT      N5     2 C12  C15
CONECT      O2     1 C10
CONECT      C16    4 N3   C17  C18  H16
CONECT      C17    4 C16  C29 H171 H172
CONECT      C18    4 C16  C19  O3   H18
CONECT      C19    4 C18  C20  O4   H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      O3     2 C18  HO3
CONECT      O4     2 C19  HO4
CONECT      O5     2 C24  C27
CONECT      C24    4 O5   C25 H241 H242
CONECT      C25    4 C24  N6  H251 H252
CONECT      S2     4 N2   N6   O6   O7
CONECT      N6     3 C25  S2   C26
CONECT      C26    4 N6   C27 H261 H262
CONECT      C27    4 O5   C26 H271 H272
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      C28    4 C29  C33 H281 H282
CONECT      C29    4 C17  C28  C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C28  C32 H331 H332
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    L1A             98
HETNAM     L1A N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,
HETNAM   2 L1A 3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-Y
HETNAM   3 L1A LMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE
FORMUL      L1A    C33 H50 N6 O7 S2

RESIDUE   L1B     49
CONECT      C1     3 N1   C4   N3
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   N4
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   C5
CONECT      C4     3 C1   C3   C12
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C2  HN41 HN42
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C7   C11
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N5   H15
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 N5   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    L1B             49
HETNAM     L1B 7-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-1-(3-METHOXYPROPY
HETNAM   2 L1B L)QUINOLINIUM
FORMUL      L1B    C19 H24 N5 O1 1+

RESIDUE   L1C     62
CONECT      F2     1 C14
CONECT      C14    3 F2   C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  F1   C17
CONECT      F1     1 C16
CONECT      C17    3 C16  C18  C8
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  H13
CONECT      C8     4 C17  O3   C11  C9
CONECT      O3     2 C8   H3
CONECT      C11    4 C8   N2  H111 H112
CONECT      N2     3 C11  C12  C10
CONECT      C12    3 N2   O2   N3
CONECT      O2     1 C12
CONECT      N3     3 C12  C2   HA
CONECT      C2     3 N3   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   CL1  C4
CONECT      CL1    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   HB
CONECT      C10    4 N2   C9   C1   H10
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C1     3 C10  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C26  H1
CONECT      C26    3 N1   C27  N6
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N4
CONECT      C30    3 C29  N6   H30
CONECT      N6     2 C26  C30
CONECT      N4     3 C29  C24  C20
CONECT      C24    3 N4   C23  H24
CONECT      C23    3 C24  C19  H23
CONECT      C19    3 C23  C21  H19
CONECT      C21    3 C19  C20  H21
CONECT      C20    3 N4   C21  O4
CONECT      O4     1 C20
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H3     1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT      HA     1 N3
CONECT      H7     1 C7
CONECT      HB     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 N1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    L1C             62
HETNAM     L1C (2R,4S)-N^1^-(4-chlorophenyl)-4-(2,4-difluorophenyl)-4-
HETNAM   2 L1C hydroxy-N^2^-(2-oxo-2H-1,3'-bipyridin-6'-yl)pyrrolidine
HETNAM   3 L1C -1,2-dicarboxamide
FORMUL      L1C    C28 H22 Cl1 F2 N5 O4

RESIDUE   L1D     63
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C8
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  H13
CONECT      C8     4 C17  O3   C11  C9
CONECT      O3     2 C8   H3
CONECT      C11    4 C8   N2  H111 H112
CONECT      N2     3 C11  C12  C10
CONECT      C12    3 N2   O2   N3
CONECT      O2     1 C12
CONECT      N3     3 C12  C2   HA
CONECT      C2     3 N3   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   CL1  C4
CONECT      CL1    1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   HB
CONECT      C10    4 N2   C9   C1   H10
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C1     3 C10  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C26  H1
CONECT      C26    3 N1   C27  C31
CONECT      C27    3 C26  C28  F1
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  N4
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N4     3 C29  C24  C20
CONECT      C24    3 N4   C23  H24
CONECT      C23    3 C24  C19  H23
CONECT      C19    3 C23  C21  H19
CONECT      C21    3 C19  C20  H21
CONECT      C20    3 N4   C21  O4
CONECT      O4     1 C20
CONECT      F1     1 C27
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H3     1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT      HA     1 N3
CONECT      H7     1 C7
CONECT      HB     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 N1
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    L1D             63
HETNAM     L1D (2R,4S)-N^1^-(4-chlorophenyl)-N^2^-[2-fluoro-4-(2-oxopy
HETNAM   2 L1D ridin-1(2H)-yl)phenyl]-4-hydroxy-4-phenylpyrrolidine-1,
HETNAM   3 L1D 2-dicarboxamide
FORMUL      L1D    C29 H24 Cl1 F1 N4 O4

RESIDUE   L1E     54
CONECT      C5     3 N4   N6   H5
CONECT      C7     3 C8   C12  C3
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 N11  C9   H10
CONECT      C15    3 C21  C16  C14
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 C15  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      C24    3 N25  N23  C16
CONECT      C26    3 C27  C31  N25
CONECT      C28    3 C27  C29  H28
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28 CL32  C30
CONECT     CL32    1 C29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      N25    3 C24  C26 HN25
CONECT      N23    2 C22  C24
CONECT      C16    3 C15  C17  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  C14
CONECT      C14    3 C15  C19  N13
CONECT      N13    3 C14  C12 HN13
CONECT      C12    3 C7   N13  N11
CONECT      N11    2 C10  C12
CONECT      C9     3 C8   C10  H9
CONECT      C3     3 C7   N4   C2
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C1
CONECT      C1     3 N6   C2   N33
CONECT      C2     3 C3   C1   N35
CONECT      N35    3 C2   C34 HN35
CONECT      C34    3 N35  N33  H34
CONECT      N33    2 C1   C34
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN25    1 N25
CONECT      H18    1 C18
CONECT     HN13    1 N13
CONECT      H9     1 C9
CONECT      H34    1 C34
CONECT     HN35    1 N35
END   
HET    L1E             54
HETSYN     L1E N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-
HETSYN   2 L1E 6-methylisoquinoline-1,5-diamine
HETNAM     L1E N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)p
HETNAM   2 L1E yridin-2-yl]isoquinoline-1,5-diamine
FORMUL      L1E    C26 H19 Cl1 N8

RESIDUE   L1G     83
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C10    4 N2   C13  C14  H10
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C10  C16 H131 H132
CONECT      C14    4 C10  C17 H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  N9  H271 H272
CONECT      C28    4 C23  N9  H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      N9     3 C27  C28  C33
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      C33    4 N9  H331 H332 H333
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    L1G             83
HETNAM     L1G N-(4-{4-AMINO-1-[4-(4-METHYLPIPERAZIN-1-YL)-TRANS-CYCLO
HETNAM   2 L1G HEXYL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY
HETNAM   3 L1G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L1G    C33 H39 N9 O2

RESIDUE   L1O     24
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   O4  H3C1 H3C2
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   C11
CONECT      C6     3 C5   CL7  C8
CONECT      CL7    1 C6
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10 CL12
CONECT     CL12    1 C11
CONECT      C13    3 C9   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 O15
END   
HET    L1O             24
HETNAM     L1O 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid
FORMUL      L1O    C9 H9 Cl2 N1 O3

RESIDUE   L1P    139
CONECT      C1     4 O1   C2   H12  H11
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C41
CONECT      C3     4 C2   O3   H32  H31
CONECT      O3     2 C3   P
CONECT      P      4 O3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L1P            139
HETSYN     L1P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCERO-
HETSYN   2 L1P 3-PHOSPHATE
HETNAM     L1P 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L1P    C43 H89 O6 P1

RESIDUE   L1R     45
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      O4     2 C2   C5
CONECT      C5     3 O4   C6   C25
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C25
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  C24
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL1  C17
CONECT      CL1    1 C15
CONECT      C17    3 C15  O18  C22
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      C22    3 C17  CL2  C24
CONECT      CL2    1 C22
CONECT      C24    3 C13  C22  H24
CONECT      C25    3 C5   C9   H25
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    L1R             45
HETNAM     L1R 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHE
HETNAM   2 L1R NYL]BENZAMIDE
FORMUL      L1R    C18 H20 Cl2 N2 O3

RESIDUE   L1X     63
CONECT      C1     3 C5   C17  H1
CONECT      C2     3 C6   C17  H2
CONECT      C3     3 C4   C18  H3
CONECT      C4     3 C3   C19  H4
CONECT      C5     3 C1   C21  H5
CONECT      C6     3 C2   C21  H6
CONECT      C7     3 C13  C20  H7
CONECT      C8     3 C14  C16  H8
CONECT      C9     3 C18  C22  H9
CONECT      C10    3 C13  N31  H10
CONECT      C11    3 C15  N32  H11
CONECT      C12    3 C15  N33  H12
CONECT      C13    3 C7   C10  C16
CONECT      C14    3 C8   C15  C20
CONECT      C15    3 C11  C12  C14
CONECT      C16    3 C8   C13  N34
CONECT      C17    3 C1   C2   N35
CONECT      C18    3 C3   C9   N36
CONECT      C19    3 C4   C22  O39
CONECT      C20    3 C7   C14  O39
CONECT      C21    3 C5   C6   F40
CONECT      C22    3 C9   C19  F41
CONECT      C23    3 C24  C25  H13
CONECT      C24    3 C23  C26  H14
CONECT      C25    3 C23  C27  C28
CONECT      C26    3 C24  C29  N35
CONECT      C27    3 C25  N35  O37
CONECT      C28    3 C25  N36  O38
CONECT      C29    4 C26  H15  H16  H17
CONECT      C30    4 N34  H18  H19  H20
CONECT      N31    2 C10  N34
CONECT      N32    3 C11  N33  H21
CONECT      N33    2 C12  N32
CONECT      N34    3 C16  C30  N31
CONECT      N35    3 C17  C26  C27
CONECT      N36    3 C18  C28  H22
CONECT      O37    1 C27
CONECT      O38    1 C28
CONECT      O39    2 C19  C20
CONECT      F40    1 C21
CONECT      F41    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C23
CONECT      H14    1 C24
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 N32
CONECT      H22    1 N36
END   
HET    L1X             63
HETNAM     L1X N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol
HETNAM   2 L1X -5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2
HETNAM   3 L1X -dihydropyridine-3-carboxamide
FORMUL      L1X    C30 H22 F2 N6 O3

RESIDUE   L20     53
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   N3   C11
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C6   H4
CONECT      C6     3 N4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C6   C10
CONECT      C12    3 C9   C13  C36
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  O17  C36
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18  N21  C25  H19
CONECT      N21    3 C19 H211 H212
CONECT      C25    4 C19  C26 H251 H252
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  N28  H27
CONECT      N28    3 C27  C30  H28
CONECT      C30    3 N28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C26  C30  C34
CONECT      C36    3 C12  C16  H36
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H36    1 C36
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    L20             53
HETNAM     L20 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)
HETNAM   2 L20 PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      L20    C24 H23 N5 O1

RESIDUE   L21     28
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    3 C13  C80  H15
CONECT      C12    4 C13 H121 H122 H123
CONECT      N10    3 C6  H101 H102
CONECT      C6     3 N10  C5   N1
CONECT      C5     3 C6   N9   C4
CONECT      N9     2 C5   C8
CONECT      C4     3 C5   N7   N3
CONECT      N7     2 C4   C8
CONECT      C8     3 N9   N7   H8
CONECT      C80    4 C15  N3  H801 H802
CONECT      N3     3 C4   C80  C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H8     1 C8
CONECT      H2     1 C2
END   
HET    L21             28
HETNAM     L21 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
FORMUL      L21    C10 H13 N5

RESIDUE   L22     20
CONECT      N13    3 C10 H131 H132
CONECT      C10    3 N13  S9   N6
CONECT      S9     2 C10  C5
CONECT      C5     3 S9   C2   H5
CONECT      N6     2 C10  C2
CONECT      C2     3 C5   N6   C1
CONECT      C1     3 C2   C4   N3
CONECT      C4     3 C1   C8   H4
CONECT      C8     3 C4   N11  H8
CONECT      N11    2 C8   C7
CONECT      C7     3 N11  N3   N12
CONECT      N3     2 C1   C7
CONECT      N12    3 C7  H121 H122
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    L22             20
HETNAM     L22 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine
FORMUL      L22    C7 H7 N5 S1

RESIDUE   L23     35
CONECT     CL21    1 C17
CONECT      C17    3CL21  C20  C15
CONECT      C20    3 C17  C22  H20
CONECT      C22    3 C20  C18  H22
CONECT      C18    3 C22  C16  H18
CONECT      C16    3 C18 CL19  C15
CONECT     CL19    1 C16
CONECT      C15    3 C17  C16  C11
CONECT      C11    4 C15  N7  H111 H112
CONECT      N7     3 C11  C3   C8
CONECT      C3     3 N7   C1   H3
CONECT      C8     3 N7   C12  N4
CONECT      C12    4 C8  H121 H122 H123
CONECT      N4     2 C8   C1
CONECT      C1     3 C3   N4   C2
CONECT      C2     3 C1   C6   N5
CONECT      C6     3 C2   C10  H6
CONECT      C10    3 C6   N13  H10
CONECT      N13    2 C10  C9
CONECT      C9     3 N13  N5   N14
CONECT      N5     2 C2   C9
CONECT      N14    3 C9  H141 H142
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    L23             35
HETNAM     L23 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyr
HETNAM   2 L23 imidin-2-amine
FORMUL      L23    C15 H13 Cl2 N5

RESIDUE   L24     57
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    2 C4   HO4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C1B H121 H122
CONECT      C1B    3 C12  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L24             57
HETSYN     L24 LY249543
HETNAM     L24 [[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PY
HETNAM   2 L24 RIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID
FORMUL      L24    C21 H25 N5 O6

RESIDUE   L27     81
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  H1
CONECT      C05    4 NP4  C06  C36  H2
CONECT      C06    4 C05  O07  C08  H3
CONECT      O07    2 C06  H4
CONECT      C08    4 C06  C09  H5   H6
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11  H7   H8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      N29    3 C09  C30  H14
CONECT      C30    3 N29  C35  H15
CONECT      C35    3 C17  C30  C50
CONECT      C36    4 C05  C37  H16  H17
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H18
CONECT      C39    3 C38  C40  H19
CONECT      C40    3 C39  C41  H20
CONECT      C41    3 C40  C42  H21
CONECT      C42    3 C37  C41  H22
CONECT      C44    4 O01  C45  C48  H23
CONECT      C45    4 C44  O46  H24  H25
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H26  H27
CONECT      C48    4 C44  C47  H28  H29
CONECT      C49    4 C50  N54  H30  H31
CONECT      C50    4 C35  C49  C51  H32
CONECT      C51    3 C50  C52  C55
CONECT      C52    3 C51  C53  C58
CONECT      C53    3 C52  N54  O59
CONECT      N54    3 C49  C53  H33
CONECT      C55    3 C51  C56  H34
CONECT      C56    3 C55  C57  H35
CONECT      C57    3 C56  C58  H36
CONECT      C58    3 C52  C57  H37
CONECT      O59    1 C53
CONECT      H1     1 NP4
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 O07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 N29
CONECT      H15    1 C30
CONECT      H16    1 C36
CONECT      H17    1 C36
CONECT      H18    1 C38
CONECT      H19    1 C39
CONECT      H20    1 C40
CONECT      H21    1 C41
CONECT      H22    1 C42
CONECT      H23    1 C44
CONECT      H24    1 C45
CONECT      H25    1 C45
CONECT      H26    1 C47
CONECT      H27    1 C47
CONECT      H28    1 C48
CONECT      H29    1 C48
CONECT      H30    1 C49
CONECT      H31    1 C49
CONECT      H32    1 C50
CONECT      H33    1 N54
CONECT      H34    1 C55
CONECT      H35    1 C56
CONECT      H36    1 C57
CONECT      H37    1 C58
END   
HET    L27             81
HETSYN     L27 LDC271 INHIBITOR
HETNAM     L27 {1-BENZYL-3-[2-BENZYL-3-OXO-4-(1-OXO-1,2,3,4-TETRAHYDRO
HETNAM   2 L27 - ISOQUINOLIN-4-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL]-2- HYDR
HETNAM   3 L27 OXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
FORMUL      L27    C35 H37 N3 O6

RESIDUE   L29    116
CONECT      O15    1 S13
CONECT      S13    4 O15  O14  C10  N16
CONECT      O14    1 S13
CONECT      C10    3 S13  C11  C9
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C7   H2
CONECT      C7     3 C12  C1   C8
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   H9
CONECT      N16    3 S13  C17  C24
CONECT      C17    4 N16  C18  C21  H10
CONECT      C18    4 C17  C19  C20  H11
CONECT      C19    4 C18  H12  H13  H14
CONECT      C20    4 C18  H15  H16  H17
CONECT      C21    3 C17  N22  O23
CONECT      N22    3 C21  O22  H18
CONECT      O22    2 N22  H19
CONECT      O23    1 C21
CONECT      C24    4 N16  C25  H20  H21
CONECT      C25    4 C24  N26  H22  H23
CONECT      N26    3 C25  C27  H24
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C27  C30  C34
CONECT      C30    3 C29  C31  H25
CONECT      C31    3 C30  C32  H26
CONECT      C32    3 C31  C33  H27
CONECT      C34    3 C29  C33  H28
CONECT      C33    3 C32  C34  C35
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H29
CONECT      C38    4 N37  C39  H30  H31
CONECT      C39    4 C38  N40  H32  H33
CONECT      N40    3 C39  C56  S41
CONECT      C56    4 N40  C57  C60  H34
CONECT      C57    4 C56  C58  C59  H35
CONECT      C58    4 C57  H36  H37  H38
CONECT      C59    4 C57  H39  H40  H41
CONECT      C60    3 C56  N61  O62
CONECT      N61    3 C60  O61  H42
CONECT      O61    2 N61  H43
CONECT      O62    1 C60
CONECT      S41    4 N40  O43  O42  C45
CONECT      O43    1 S41
CONECT      O42    1 S41
CONECT      C45    3 S41  C46  C5A
CONECT      C46    3 C45  C47  H44
CONECT      C47    3 C46  C48  H45
CONECT      C48    3 C47  C49  C50
CONECT      C49    3 C48  C5A  H46
CONECT      C5A    3 C45  C49  H47
CONECT      C50    3 C48  C51  C55
CONECT      C51    3 C50  C52  H48
CONECT      C52    3 C51  C53  H49
CONECT      C53    3 C52  C54  H50
CONECT      C54    3 C53  C55  H51
CONECT      C55    3 C50  C54  H52
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 N22
CONECT      H19    1 O22
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 N26
CONECT      H25    1 C30
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C34
CONECT      H29    1 N37
CONECT      H30    1 C38
CONECT      H31    1 C38
CONECT      H32    1 C39
CONECT      H33    1 C39
CONECT      H34    1 C56
CONECT      H35    1 C57
CONECT      H36    1 C58
CONECT      H37    1 C58
CONECT      H38    1 C58
CONECT      H39    1 C59
CONECT      H40    1 C59
CONECT      H41    1 C59
CONECT      H42    1 N61
CONECT      H43    1 O61
CONECT      H44    1 C46
CONECT      H45    1 C47
CONECT      H46    1 C49
CONECT      H47    1 C5A
CONECT      H48    1 C51
CONECT      H49    1 C52
CONECT      H50    1 C53
CONECT      H51    1 C54
CONECT      H52    1 C55
END   
HET    L29            116
HETNAM     L29 N,N'-bis(2-{(biphenyl-4-ylsulfonyl)[(2R)-1-(hydroxyamin
HETNAM   2 L29 o)-3-methyl-1-oxobutan-2-yl]amino}ethyl)benzene-1,3-dic
HETNAM   3 L29 arboxamide (non-preferred name)
FORMUL      L29    C46 H52 N6 O10 S2

RESIDUE   L2A     94
CONECT      N1     3 C1   HN1  C
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      C3     4 C1   C4   H3   H3A
CONECT      C4     3 C3   O2   O3
CONECT      O2     1 C4
CONECT      O3     2 C4   HO3
CONECT      N2     3 C2   C5   HN2
CONECT      C5     4 N2   C6   C7   H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      N3     3 C6   C11  HN3
CONECT      C11    4 N3   C12  C13  H11
CONECT      C12    3 C11  O5   N4
CONECT      O5     1 C12
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN3    1 N3
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB2  CB1  C
CONECT      CB2    4 CA   HB2 HB2A HB2B
CONECT      CB1    4 CA   CG   HB1 HB1A
CONECT      CG     4 CB1  CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      C      3 N1   CA   O
CONECT      O      1 C
CONECT      CE     3 CD   C23  HE
CONECT      N4     3 C12  C17  HN4
CONECT      C17    4 N4   C18  C19  C22
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C23  H21 H21A
CONECT      C22    3 C17  O6   OXT
CONECT      O6     1 C22
CONECT      C23    3 CE   C21  H23
CONECT      HN     1 N
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT     HB2B    1 CB2
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HN4    1 N4
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      HO3    1 O3
CONECT      HNA    1 N
CONECT      OXT    2 C22  HXT
CONECT      HXT    1 OXT
END   
HET    L2A             94
HETNAM     L2A (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20
HETNAM   2 L2A -dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4
HETNAM   3 L2A ,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
FORMUL      L2A    C30 H51 N5 O8

RESIDUE   L2C     75
CONECT      O11    1 C11
CONECT      C11    3 O11  C12  O42
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O21    1 C21
CONECT      C21    3 O21  C22  O41
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 O41  C42 H411 H412
CONECT      O41    2 C21  C41
CONECT      C42    4 C41  O42  C43  H42
CONECT      O42    2 C11  C42
CONECT      C43    4 C42  O43 H431 H432
CONECT      O43    2 C43 HO43
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO43    1 O43
END   
HET    L2C             75
HETNAM     L2C (2S)-3-HYDROXY-2-(NONANOYLOXY)PROPYL LAURATE
FORMUL      L2C    C24 H46 O5

RESIDUE   L2D     57
CONECT      CAK    3 CAG  CAY  H1
CONECT      CAG    3 CAK  CAE  H2
CONECT      CAE    3 CAG  CAI  H3
CONECT      CAI    3 CAE  NAU  H4
CONECT      NAU    3 CAI  CAY  FE
CONECT      CAY    3 CAK  NAU  CAS
CONECT      CAS    4 CAY  N    H5   H6
CONECT      N      4 CAS  CA   CBA  FE
CONECT      CA     4 N    C    H7   H8
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    FE
CONECT      O      1 C
CONECT      CBA    4 N    CAO  CBB  H9
CONECT      CAO    4 CBA  CAM  H10  H11
CONECT      CAM    4 CAO  CAN  H12  H13
CONECT      CAN    4 CAM  CAP  H14  H15
CONECT      CAP    4 CAN  CBB  H16  H17
CONECT      CBB    4 CBA  CAP  NBD  H18
CONECT      NBD    4 CBB  CAR  CAT  FE
CONECT      CAR    4 NBD  CAX  H19  H20
CONECT      CAX    3 CAR  OAD  OAB
CONECT      OAD    2 CAX  FE
CONECT      OAB    1 CAX
CONECT      CAT    4 NBD  CAZ  H21  H22
CONECT      CAZ    3 CAT  CAL  NAV
CONECT      CAL    3 CAZ  CAH  H23
CONECT      CAH    3 CAL  CAF  H24
CONECT      CAF    3 CAH  CAJ  H25
CONECT      CAJ    3 CAF  NAV  H26
CONECT      NAV    3 CAZ  CAJ  FE
CONECT      H1     1 CAK
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CA
CONECT      H8     1 CA
CONECT      H9     1 CBA
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 CAM
CONECT      H13    1 CAM
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 CAP
CONECT      H17    1 CAP
CONECT      H18    1 CBB
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H23    1 CAL
CONECT      H24    1 CAH
CONECT      H25    1 CAF
CONECT      H26    1 CAJ
END   
HET    L2D             57
HETSYN     L2D Fe(1R,2R)-N,N'-Bis(2-pyridylmethyl)-N,N'-dicarboxymethy
HETSYN   2 L2D l-1,2-cyclohexanediamine
HETNAM     L2D {2,2'-[(1R,2R)-cyclohexane-1,2-diylbis{[(pyridin-2-yl-k
HETNAM   2 L2D appaN)methyl]imino-kappaN}]diacetato-kappaO(2-)}iron
FORMUL      L2D    C22 H26 Fe1 N4 O4

RESIDUE   L2G     85
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C10    4 N2   C13  C14  H10
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C10  C16 H131 H132
CONECT      C14    4 C10  C17 H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  N9  H271 H272
CONECT      C28    4 C23  N9  H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      N9     3 C27  C28  C33
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      C33    3 N9   C34  O3
CONECT      C34    4 C33 H341 H342 H343
CONECT      O3     1 C33
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    L2G             85
HETNAM     L2G N-(4-{1-[4-(4-ACETYLPIPERAZIN-1-YL)-TRANS-CYCLOHEXYL]-4
HETNAM   2 L2G -AMINO-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENY
HETNAM   3 L2G L)-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L2G    C34 H39 N9 O3

RESIDUE   L2H     84
CONECT      C32    3 C5   N8   O8
CONECT      C1     4 C2   N9   HB2  HB1
CONECT      C29    3 C28  C30  N8
CONECT      C28    3 C29  N7   O7
CONECT      C2     4 C1   C3   HC2  HC1
CONECT      C5     4 C32  C4   N1   HF
CONECT      C30    3 C29  C31  O8
CONECT      C3     4 C2   C4   HD2  HD1
CONECT      C25    3 C24  C26  N7
CONECT      C24    3 C25  N6   O6
CONECT      C20    4 C19  N10 HB2' HB1'
CONECT      C26    3 C25  C27  O7
CONECT      C19    4 C20  C18 HC2' HC1'
CONECT      C22    3 C23  C21  N6
CONECT      C18    4 C19  C17 HD1' HD2'
CONECT      C23    3 C22  O6   HL
CONECT      C21    3 C22  N5   O5
CONECT      C4     4 C5   C3   HE1  HE2
CONECT      C6     3 C7   N1   O1
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C7   O2   HH
CONECT      C17    4 C18  C16 HE1' HE2'
CONECT      C9     3 C10  N2   O2
CONECT      C10    3 C9   C11  N3
CONECT      C31    4 C30  HN3  HN2  HN1
CONECT      C11    3 C10  O3   HI
CONECT      C27    4 C26  HM1  HM3  HM2
CONECT      C12    3 C13  N3   O3
CONECT      C13    3 C12  C14  N4
CONECT      C16    4 C17  C15  N5   HF'
CONECT      C14    3 C13  O4   HJ
CONECT      C15    3 C16  N4   O4
CONECT      N9     3 C1   HA1  HA2
CONECT      N10    3 C20 HA3' HA2'
CONECT      N8     2 C32  C29
CONECT      N5     3 C21  C16  HK
CONECT      N7     2 C28  C25
CONECT      N3     2 C10  C12
CONECT      N6     2 C24  C22
CONECT      N2     2 C7   C9
CONECT      N1     3 C5   C6   HG
CONECT      N4     2 C13  C15
CONECT      O6     2 C24  C23
CONECT      O2     2 C8   C9
CONECT      O7     2 C28  C26
CONECT      O8     2 C32  C30
CONECT      O3     2 C11  C12
CONECT      O4     2 C14  C15
CONECT      O1     1 C6
CONECT      O5     1 C21
CONECT      HB2    1 C1
CONECT      HB1    1 C1
CONECT      HC2    1 C2
CONECT      HC1    1 C2
CONECT      HF     1 C5
CONECT      HD2    1 C3
CONECT      HD1    1 C3
CONECT     HB2'    1 C20
CONECT     HB1'    1 C20
CONECT     HC2'    1 C19
CONECT     HC1'    1 C19
CONECT     HD1'    1 C18
CONECT     HD2'    1 C18
CONECT      HL     1 C23
CONECT      HE1    1 C4
CONECT      HE2    1 C4
CONECT      HH     1 C8
CONECT     HE1'    1 C17
CONECT     HE2'    1 C17
CONECT      HN3    1 C31
CONECT      HN2    1 C31
CONECT      HN1    1 C31
CONECT      HI     1 C11
CONECT      HM1    1 C27
CONECT      HM3    1 C27
CONECT      HM2    1 C27
CONECT      HF'    1 C16
CONECT      HJ     1 C14
CONECT      HA1    1 N9
CONECT      HA2    1 N9
CONECT     HA3'    1 N10
CONECT     HA2'    1 N10
CONECT      HK     1 N5
CONECT      HG     1 N1
END   
HET    L2H             84
HETSYN     L2H Telomestatin derivative
HETNAM     L2H (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,
HETNAM   2 L2H 18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacy
HETNAM   3 L2H clo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hex
HETNAM   4 L2H atriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21
HETNAM   5 L2H (32),23,28(31)-dodecaene-10,25-dione
FORMUL      L2H    C32 H34 N10 O8

RESIDUE   L2M     55
CONECT      N1     4 FE1  C1   C15  C20
CONECT      C1     4 N1   HA   HAA  HAB
CONECT      O1     1 C17
CONECT      O2     2 FE1  C17
CONECT      C2     3 C4   C6   HAE
CONECT      C3     3 C5   C7   HAF
CONECT      C4     3 C2   C8   HAG
CONECT      C5     3 C3   C9   HAH
CONECT      C6     3 C2   N2   HAI
CONECT      C7     3 C3   N3   HAJ
CONECT      C8     3 C4   C18  HAK
CONECT      C9     3 C5   C19  HAL
CONECT      C10    4 C11  C12  HAM HAMA
CONECT      C11    4 C10  C13  HAN HANA
CONECT      C12    4 C10  C20  HAO HAOA
CONECT      C13    4 C11  C21  HAP HAPA
CONECT      C14    4 C17  N4   HAR HARA
CONECT      C15    4 N1   C18  HAS HASA
CONECT      C16    4 C19  N4   HAT HATA
CONECT      N2     3 FE1  C6   C18
CONECT      N3     3 FE1  C7   C19
CONECT      C17    3 O1   O2   C14
CONECT      C18    3 C8   C15  N2
CONECT      C19    3 C9   C16  N3
CONECT      C20    4 N1   C12  C21  HBA
CONECT      C21    4 C13  C20  N4   HBB
CONECT      N4     4 FE1  C14  C16  C21
CONECT      HA     1 C1
CONECT      HAA    1 C1
CONECT      HAB    1 C1
CONECT      HAE    1 C2
CONECT      HAF    1 C3
CONECT      HAG    1 C4
CONECT      HAH    1 C5
CONECT      HAI    1 C6
CONECT      HAJ    1 C7
CONECT      HAK    1 C8
CONECT      HAL    1 C9
CONECT      HAM    1 C10
CONECT     HAMA    1 C10
CONECT      HAN    1 C11
CONECT     HANA    1 C11
CONECT      HAO    1 C12
CONECT     HAOA    1 C12
CONECT      HAP    1 C13
CONECT     HAPA    1 C13
CONECT      HAR    1 C14
CONECT     HARA    1 C14
CONECT      HAS    1 C15
CONECT     HASA    1 C15
CONECT      HAT    1 C16
CONECT     HATA    1 C16
CONECT      HBA    1 C20
CONECT      HBB    1 C21
END   
HET    L2M             55
HETNAM     L2M {(R)-N-[(1S,2S)-2-{methyl[(pyridin-2-yl-kappaN)methyl]a
HETNAM   2 L2M mino-kappaN}cyclohexyl]-N-[(pyridin-2-yl-kappaN)methyl]
HETNAM   3 L2M glycinato-kappa~2~N,O}iron(2+)
FORMUL      L2M    C21 H27 Fe1 N4 O2 2+

RESIDUE   L2O     26
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C6   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   C5   H6
CONECT      C4     4 C3   H7   H8   H9
CONECT      C5     4 C3   H10  H11  H12
CONECT      C6     4 C1   O1   C    H15
CONECT      O1     2 C6   H14
CONECT      C      3 C6   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      HXT    1 OXT
CONECT      H14    1 O1
CONECT      H15    1 C6
END   
HET    L2O             26
HETNAM     L2O (2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid
FORMUL      L2O    C7 H15 N1 O3

RESIDUE   L2P    134
CONECT      C1     4 O1   C2   H12  H11
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C41
CONECT      C3     4 C2   O3   H32  H31
CONECT      O3     2 C3   H3O
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H3O    1 O3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L2P            134
HETSYN     L2P 1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL
HETNAM     L2P 2,3-DI-PHYTANYL-GLYCEROL
FORMUL      L2P    C43 H88 O3

RESIDUE   L2S     36
CONECT      C1     4 C2   C5   H11  H21
CONECT      N1     3 C3   C4   C6
CONECT      O1     1 C6
CONECT      S1     2 C7   C8
CONECT      C2     4 C1   C3   H12  H22
CONECT      C3     4 N1   C2   H13  H23
CONECT      C4     4 N1   C5   H14  H24
CONECT      C5     4 C1   C4   H15  H25
CONECT      C6     3 N1   O1   C7
CONECT      C7     4 S1   C6   H17  H27
CONECT      C8     3 S1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13 H112
CONECT      C13    3 C8   C12 H113
CONECT      C14    4 C11 H114 H214 H314
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C12
CONECT     H113    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H314    1 C14
END   
HET    L2S             36
HETNAM     L2S 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine
FORMUL      L2S    C14 H19 N1 O1 S1

RESIDUE   L2T     83
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL7
CONECT      C8     4 C1   N30  H8   H8A
CONECT      C9     3 C28  C31  C35
CONECT      C10    3 O11  C12  N30
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N14  H12
CONECT      C13    4 C12  C15  H13 H13A
CONECT      N14    3 C12  C16 HN14
CONECT      C15    4 C13  C22  H15 H15A
CONECT      C16    3 N14  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N19  C20  H18
CONECT      N19    3 C18  C28 HN19
CONECT      C20    4 C18  O21  C44  H20
CONECT      O21    2 C20 HO21
CONECT      C22    3 C15  C23  C24
CONECT      C23    3 C22  C25  H23
CONECT      C24    3 C22  C27  H24
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C24  C26  H27
CONECT      C28    3 C9   N19  O29
CONECT      O29    1 C28
CONECT      N30    3 C8   C10 HN30
CONECT      C31    3 C9   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  O36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C9   C34  H35
CONECT      O36    2 C33  C37
CONECT      C37    4 O36  C38  H37 H37A
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  H43
CONECT      C44    4 C20  H44 H44A H44B
CONECT      CL7    4 C6   HL7 HL7A HL7B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      HL7    1 CL7
CONECT     HL7A    1 CL7
CONECT     HL7B    1 CL7
END   
HET    L2T             83
HETNAM     L2T 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methy
HETNAM   2 L2T lbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benz
HETNAM   3 L2T amide
FORMUL      L2T    C36 H39 N3 O5

RESIDUE   L31     44
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    4 C1   H10 H10A H10B
CONECT      C14    3 C3   C15  C18
CONECT      C15    3 C14  N16  C25
CONECT      N16    3 C4   C15 HN16
CONECT      C18    4 C14  C19  H18 H18A
CONECT      C19    4 C18  N22  H19 H19A
CONECT      N22    3 C19  C25  C39
CONECT      C25    4 C15  N22  C26  H25
CONECT      C26    3 C25  C28  C32
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  O37
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  H32
CONECT      O37    2 C29 HO37
CONECT      C39    3 N22  O40  C41
CONECT      O40    1 C39
CONECT      C41    4 C39  H41 H41A H41B
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HO37    1 O37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT     HN16    1 N16
END   
HET    L31             44
HETNAM     L31 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-ca
HETNAM   2 L31 rbolin-1-yl]phenol
FORMUL      L31    C20 H20 N2 O2

RESIDUE   L34     55
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C8A
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C4A
CONECT      O4A    2 C4   HO4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CX
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      CX     3 N5   OX   N10
CONECT      OX     1 CX
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 CX   C9   C1B
CONECT      C1B    3 N10  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L34             55
HETSYN     L34 LY345899
HETNAM     L34 4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,
HETNAM   2 L34 9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONY
HETNAM   3 L34 L-GLUTAMIC ACID
FORMUL      L34    C20 H21 N7 O7

RESIDUE   L35     41
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   O1
CONECT      C8     3 C9   C13  O2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C15  C16  C17  O2
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C14  O3   O4
CONECT      N1     3 C1   C7   HN1
CONECT      N2     3 C7   C11  HN2
CONECT      O1     1 C7
CONECT      O2     2 C8   C14
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      CL1    1 C5
CONECT      CL2    1 C3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO3    1 O3
END   
HET    L35             41
HETNAM     L35 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOX
HETNAM   2 L35 Y]-2-METHYLPROPANOIC ACID
FORMUL      L35    C17 H16 Cl2 N2 O4

RESIDUE   L37     50
CONECT      N2A    3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C2     3 N2A  N1   N3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4A  C5
CONECT      O4A    2 C4   HO4
CONECT      N5A    3 C5  HN51 HN52
CONECT      C5     3 C4   N5A  C6
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8A  N9
CONECT      O8A    1 C8
CONECT      N9     3 C8   C1B  HN9
CONECT      C1B    3 N9   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C7B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C7B    3 C4B  O7B  N
CONECT      O7B    1 C7B
CONECT      N      3 C7B  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN21    1 N2A
CONECT     HN22    1 N2A
CONECT      HO4    1 O4A
CONECT     HN51    1 N5A
CONECT     HN52    1 N5A
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    L37             50
HETSYN     L37 LY374571
HETNAM     L37 [[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHE
HETNAM   2 L37 N-4-YL]-CARBONYL-GLUTAMIC ACID
FORMUL      L37    C17 H19 N7 O7

RESIDUE   L39     72
CONECT      I1     1 C26
CONECT      C18    4 C13  H1   H2   H3
CONECT      C13    4 C18  C12  C14  C17
CONECT      C12    4 C13  C11  H4   H5
CONECT      C11    4 C12  C9   H6   H7
CONECT      C9     4 C11  C10  C8   H8
CONECT      C10    4 C9   C19  C1   C5
CONECT      C19    4 C10  H9   H10  H11
CONECT      C1     4 C10  C2   H12  H13
CONECT      C2     4 C1   C3   H14  H15
CONECT      C3     4 C2   O1   C4   H16
CONECT      O1     2 C3   H17
CONECT      C4     4 C3   C5   H18  H19
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H20
CONECT      C7     4 C6   C8   H21  H22
CONECT      C8     4 C9   C7   C14  H23
CONECT      C14    4 C13  C8   C15  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    3 C15  O16  C17
CONECT      O16    1 C16
CONECT      C17    4 C13  C16  C20  H27
CONECT      C20    4 C17  C21  C22  H28
CONECT      C21    4 C20  H29  H30  H31
CONECT      C22    3 C20  O22  C23
CONECT      O22    1 C22
CONECT      C23    4 C22  C24  H34  H35
CONECT      C24    4 C23  C25  H36  H37
CONECT      C25    4 C24  C27  C26  H38
CONECT      C27    4 C25  H39  H40  H41
CONECT      C26    4 I1   C25  H42  H43
CONECT      H1     1 C18
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C9
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C19
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C3
CONECT      H17    1 O1
CONECT      H18    1 C4
CONECT      H19    1 C4
CONECT      H20    1 C6
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C8
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C17
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C21
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C27
CONECT      H42    1 C26
CONECT      H43    1 C26
END   
HET    L39             72
HETNAM     L39 (3beta,9beta,25R)-3-hydroxy-26-iodocholest-5-ene-16,22-
HETNAM   2 L39 dione
FORMUL      L39    C27 H41 I1 O3

RESIDUE   L3A     35
CONECT      P      4 C2   C4   O31  O32
CONECT      C1     4 C2   C8   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 P    C1   N1   H2
CONECT      C4     4 P    C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     4 C1   C81  C82  H8
CONECT      O31    1 P
CONECT      O32    2 P    H19
CONECT      O61    2 C6   H20
CONECT      O62    1 C6
CONECT      C81    4 C8   H81 H81A H81B
CONECT      C82    4 C8   H82 H82A H82B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT     H82B    1 C82
xxCONECT      H19    1 O32
CONECT      H20    1 O61
END   
HET    L3A             35
HETSYN     L3A L-LEU-D-ALA PHOSPHINATE PSEUDODIPEPTIDE
HETNAM     L3A (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosph
HETNAM   2 L3A oryl]-2-methylpropanoic acid
FORMUL      L3A    C9 H20 N1 O4 P1

RESIDUE   L3G     79
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     2 C1   N2
CONECT      C4     3 C2   N2   N3
CONECT      C5     3 C2   N4   N5
CONECT      C6     3 C3   C8   H6
CONECT      C7     3 C3   C9   H7
CONECT      N2     3 N1   C4   C10
CONECT      N3     2 C4   C11
CONECT      N4     2 C5   C11
CONECT      N5     3 C5  H5N1 H5N2
CONECT      C8     3 C6   C12  O1
CONECT      C9     3 C7   C12  H9
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 C8   C9   N6
CONECT      O1     2 C8   C15
CONECT      C13    4 C16  O3  H131 H132
CONECT      C14    4 C17  O3  H141 H142
CONECT      N6     3 C12  C18  HA
CONECT      C15    4 O1  H151 H152 H153
CONECT      C16    4 C13  C19 H161 H162
CONECT      C17    4 C14  C19 H171 H172
CONECT      C18    3 N6   C20  O2
CONECT      C19    4 C16  C17  N7   H19
CONECT      C20    3 C18  N8   C21
CONECT      O2     1 C18
CONECT      N7     3 C19  C22  C23
CONECT      N8     3 C20  C24  C25
CONECT      C21    3 C20  C26  H21
CONECT      C22    4 N7   C27 H221 H222
CONECT      C23    4 N7   C28 H231 H232
CONECT      C24    3 N8   C26  C29
CONECT      C25    4 N8  H251 H252 H253
CONECT      C26    3 C21  C24  C30
CONECT      C27    4 C22  C10 H271 H272
CONECT      C28    4 C23  C10 H281 H282
CONECT      C29    3 C24  C31  H29
CONECT      C30    3 C26  C32  H30
CONECT      C10    4 N2   C27  C28  H10
CONECT      C31    3 C29  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      O3     2 C13  C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    L3G             79
HETNAM     L3G N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-
HETNAM   2 L3G 4-YL]-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL}-2-METHOXYPHENYL
HETNAM   3 L3G )-1-METHYL-1H-INDOLE-2-CARBOXAMIDE
FORMUL      L3G    C32 H36 N8 O3

RESIDUE   L3L     36
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C5   C6   C7
CONECT      C5     3 C2   C4   C8
CONECT      C6     3 C3   C4   C9
CONECT      C7     3 C4   N16  O18
CONECT      C8     3 C5   N17  O19
CONECT      C9     4 C6   N16  H9   H17
CONECT      C10    4 C12  C14  H10 H10A
CONECT      C11    4 C13  C14  H11 H11A
CONECT      C12    4 C10  N15  H12 H12A
CONECT      C13    4 C11  N15  H13 H13A
CONECT      C14    4 C10  C11  N16  H14
CONECT      N15    3 C12  C13 HN15
CONECT      N16    3 C7   C9   C14
CONECT      N17    3 C8  HN17 HN1A
CONECT      O18    1 C7
CONECT      O19    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H9     1 C9
CONECT      H17    1 C9
END   
HET    L3L             36
HETNAM     L3L 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carbo
HETNAM   2 L3L xamide
FORMUL      L3L    C14 H17 N3 O2

RESIDUE   L3O     26
CONECT      CZ     4 OZ   CA   C    HZ
CONECT      OZ     2 CZ   HA
CONECT      CA     4 CZ   CB   N    HB
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CZ   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HZ     1 CZ
CONECT      HA     1 OZ
CONECT      HB     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    L3O             26
HETNAM     L3O (2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
FORMUL      L3O    C7 H15 N1 O3

RESIDUE   L3P    153
CONECT      C1     4 C2   O1   H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4   H42  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     2 C4   P1
CONECT      O5     2 C5   H5O
CONECT      O6     2 C6   P2
CONECT      O1P    1 P1
CONECT      O2P    1 P1
CONECT      O4P    1 P2
CONECT      O5P    1 P2
CONECT      O6P    2 P2  HOP6
CONECT      P1     4 O3   O4   O1P  O2P
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5O    1 O5
xxCONECT     HOP6    1 O6P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L3P            153
HETNAM     L3P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE
HETNAM   2 L3P ROL-1'-PHOSPHATE
FORMUL      L3P    C46 H94 O11 P2 2-

RESIDUE   L3T     86
CONECT      C1     3 N2   C5   C9
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   H9
CONECT      C10    3 C4   C11  O12
CONECT      C11    3 C10  O13  N24
CONECT      O12    1 C10
CONECT      O13    1 C11
CONECT      N14    2 C32  C33
CONECT      N15    3 C16  C25 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 CL23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     CL23    4 C18 HL23 HL2A HL2B
CONECT      N24    3 C11  C36 HN24
CONECT      C25    3 N15  C26  O27
CONECT      C26    4 C25  C28  N29  H26
CONECT      O27    1 C25
CONECT      C28    4 C26  C30  H28 H28A
CONECT      N29    3 C26  C35 HN29
CONECT      C30    3 C28  C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 N14  C31  H32
CONECT      C33    3 N14  C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      C35    3 N29  C36  O37
CONECT      C36    4 N24  C35  C38  H36
CONECT      O37    1 C35
CONECT      C38    4 C36  C39  H38 H38A
CONECT      C39    3 C38  N40  O41
CONECT      N40    3 C39  C42 HN40
CONECT      O41    1 C39
CONECT      C42    4 N40  C43  H42 H42A
CONECT      C43    4 C42  C44  C45  C46
CONECT      C44    4 C43  H44 H44A H44B
CONECT      C45    4 C43  H45 H45A H45B
CONECT      C46    4 C43  H46 H46A H46B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HL23    1CL23
CONECT     HL2A    1CL23
CONECT     HL2B    1CL23
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN40    1 N40
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      HN2    1 N2
END   
HET    L3T             86
HETNAM     L3T N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-
HETNAM   2 L3T L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alani
HETNAM   3 L3T namide
FORMUL      L3T    C35 H40 N6 O5

RESIDUE   L41     55
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   O8
CONECT      C4     4 C1   C9   H4   H4A
CONECT      C5     3 C2   C10  H5
CONECT      O6     2 C2   C11
CONECT      C7     3 C3   C10  C12
CONECT      O8     2 C3   HO8
CONECT      C9     4 C4   C13  H9   H9A
CONECT      C10    3 C5   C7   H10
CONECT      C11    4 O6   C14  H11 H11A
CONECT      C12    3 C7   C15  O16
CONECT      C13    4 C9   H13 H13A H13B
CONECT      C14    4 C11  C17  H14 H14A
CONECT      C15    4 C12  H15 H15A H15B
CONECT      O16    1 C12
CONECT      C17    4 C14  O18  H17 H17A
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C21
CONECT      C20    3 C19  C22  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C22  C23  O25
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27 HO28
CONECT      O29    1 C27
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO28    1 O28
END   
HET    L41             55
HETNAM     L41 {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]pheno
HETNAM   2 L41 xy}acetic acid
FORMUL      L41    C22 H26 O7

RESIDUE   L42     51
CONECT      OBM    2 CBE  HBM
CONECT      CBE    4 OBM  CBF  OBQ  HBE
CONECT      CBF    4 CBE  NBN  CBG  HBF
CONECT      NBN    3 CBF  CBK  HBN
CONECT      CBK    3 NBN  CBL  OBS
CONECT      CBL    4 CBK HBL1 HBL2 HBL3
CONECT      OBS    1 CBK
CONECT      OBQ    2 CBE  CBI
CONECT      CBI    4 OBQ  CBJ  CBH  HBI
CONECT      CBJ    4 CBI  OBR HBJ1 HBJ2
CONECT      OBR    2 CBJ  HBR
CONECT      CBH    4 CBI  OBP  CBG  HBH
CONECT      OBP    2 CBH  SBW
CONECT      SBW    4 OBP  OBV  OBU  OBT
CONECT      OBV    1 SBW
CONECT      OBU    2 SBW  HBU
CONECT      OBT    1 SBW
CONECT      CBG    4 CBF  CBH  OBO  HBG
CONECT      OBO    2 CBG  CBX
CONECT      CBX    4 OBO  OCH  CBY  HBX
CONECT      OCH    2 CBX  CCD
CONECT      CCD    3 OCH  CCE  CCC
CONECT      CCE    3 CCD  OCG  OCF
CONECT      OCG    2 CCE  HCG
CONECT      OCF    1 CCE
CONECT      CCC    3 CCD  CCA  HCC
CONECT      CCA    4 CCC  OCB  CBY  HCA
CONECT      OCB    2 CCA  HCB
CONECT      CBY    4 CBX  CCA  OBZ  HBY
CONECT      OBZ    2 CBY  HBZ
CONECT      HBM    1 OBM
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBN    1 NBN
CONECT      HBG    1 CBG
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBL3    1 CBL
CONECT      HBI    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT      HBH    1 CBH
CONECT      HBR    1 OBR
CONECT      HBU    1 OBU
CONECT      HBX    1 CBX
CONECT      HBY    1 CBY
CONECT      HCC    1 CCC
CONECT      HCG    1 OCG
CONECT      HCA    1 CCA
CONECT      HCB    1 OCB
CONECT      HBZ    1 OBZ
END   
HET    L42             51
HETNAM     L42 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-
HETNAM   2 L42 4-enopyranuronosyl)-4-O-sulfo-beta-D-galactopyranose
FORMUL      L42    C14 H21 N1 O14 S1

RESIDUE   L44    120
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   H3
CONECT      C2     4 C1   O2   C3   H4
CONECT      O2     2 C2   C18
CONECT      C3     4 C2   O3   H5   H6
CONECT      O3     2 C3   C4
CONECT      C4     3 O3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   C7   H11  H12
CONECT      C7     4 C6   C8   H13  H14
CONECT      C8     4 C7   C9   H15  H16
CONECT      C9     4 C8   C10  H17  H18
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C16  H33  H34  H35
CONECT      C18    3 O2   O18  C19
CONECT      O18    1 C18
CONECT      C19    4 C18  C20  H36  H37
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  C29  H54  H55
CONECT      C29    4 C28  C30  H56  H57
CONECT      C30    4 C29  C31  H58  H59
CONECT      C31    4 C30  C32  H60  H61
CONECT      C32    4 C31  C33  H62  H63
CONECT      C33    4 C32  C34  H64  H65
CONECT      C34    4 C33  C35  H66  H67
CONECT      C35    4 C34  C36  H68  H69
CONECT      C36    4 C35  C37  H70  H71
CONECT      C37    4 C36  C38  H72  H73
CONECT      C38    4 C37  C39  H74  H75
CONECT      C39    4 C38  H76  H77  H78
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 C30
CONECT      H59    1 C30
CONECT      H60    1 C31
CONECT      H61    1 C31
CONECT      H62    1 C32
CONECT      H63    1 C32
CONECT      H64    1 C33
CONECT      H65    1 C33
CONECT      H66    1 C34
CONECT      H67    1 C34
CONECT      H68    1 C35
CONECT      H69    1 C35
CONECT      H70    1 C36
CONECT      H71    1 C36
CONECT      H72    1 C37
CONECT      H73    1 C37
CONECT      H74    1 C38
CONECT      H75    1 C38
CONECT      H76    1 C39
CONECT      H77    1 C39
CONECT      H78    1 C39
END   
HET    L44            120
HETNAM     L44 (2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosano
HETNAM   2 L44 ate
FORMUL      L44    C39 H76 O5

RESIDUE   L47     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5  CL35
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   N12  C15
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14  C20
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    4 C11  C14 H151 H152
CONECT      C18    3 C14  C26  C30
CONECT      C20    3 N13  C21  O25
CONECT      C21    4 C20 H211 H212 H213
CONECT      O25    1 C20
CONECT      C26    3 C18  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O36
CONECT      C30    3 C18  C29  H30
CONECT     CL35    1 C4
CONECT      O36    2 C29  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H36    1 O36
END   
HET    L47             37
HETNAM     L47 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRA
HETNAM   2 L47 ZOL-5-YL]PHENOL
FORMUL      L47    C17 H15 Cl1 N2 O2

RESIDUE   L4C     34
CONECT      O17    2 C9   H17
CONECT      C9     3 O17  O16  C10
CONECT      O16    1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C8  H111 H112
CONECT      C8     3 C11  C12  N1
CONECT      C12    3 C8   O19  O18
CONECT      O19    1 C12
CONECT      O18    2 C12  H18
CONECT      N1     2 C8   O13
CONECT      O13    2 N1   C5
CONECT      C5     4 O13  C3  H5C1 H5C2
CONECT      C3     4 C5   N2   C4   H3
CONECT      N2     3 C3   C6   H2
CONECT      C6     3 N2   C7   O15
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      O15    1 C6
CONECT      C4     3 C3   O14  OXT
CONECT      O14    1 C4
CONECT      OXT    2 C4   HOT
CONECT      H17    1 O17
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 O18
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 C3
CONECT      H2     1 N2
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      HOT    1 OXT
END   
HET    L4C             34
HETSYN     L4C LACTIVICIN
HETNAM     L4C (2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PEN
HETNAM   2 L4C TANEDIOIC ACID
FORMUL      L4C    C10 H14 N2 O8

RESIDUE   L4D     45
CONECT      CAK    3 CAG  CAW  H1
CONECT      CAG    3 CAK  CAE  H2
CONECT      CAE    3 CAG  CAI  H3
CONECT      CAI    3 CAE  NAS  H4
CONECT      NAS    3 FE   CAI  CAW
CONECT      CAW    3 CAK  NAS  CAQ
CONECT      CAQ    4 CAW  N    H5   H6
CONECT      N      4 FE   CAQ  CA   CAM
CONECT      CA     4 N    C    H7   H8
CONECT      C      3 CA   OAE  O
CONECT      OAE    2 FE   C
CONECT      O      1 C
CONECT      CAM    4 N    CAN  H9   H10
CONECT      CAN    4 CAM  NAZ  H11  H12
CONECT      NAZ    4 FE   CAN  CAP  CAR
CONECT      CAP    4 NAZ  H13  H14  H15
CONECT      CAR    4 NAZ  CAX  H16  H17
CONECT      CAX    3 CAR  CAL  NAT
CONECT      CAL    3 CAX  CAH  H18
CONECT      CAH    3 CAL  CAF  H19
CONECT      CAF    3 CAH  CAJ  H20
CONECT      CAJ    3 CAF  NAT  H21
CONECT      NAT    3 FE   CAX  CAJ
CONECT      H1     1 CAK
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAI
CONECT      H5     1 CAQ
CONECT      H6     1 CAQ
CONECT      H7     1 CA
CONECT      H8     1 CA
CONECT      H9     1 CAM
CONECT      H10    1 CAM
CONECT      H11    1 CAN
CONECT      H12    1 CAN
CONECT      H13    1 CAP
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAR
CONECT      H17    1 CAR
CONECT      H18    1 CAL
CONECT      H19    1 CAH
CONECT      H20    1 CAF
CONECT      H21    1 CAJ
END   
HET    L4D             45
HETSYN     L4D {N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}ir
HETSYN   2 L4D on(2+)
HETNAM     L4D {(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kap
HETNAM   2 L4D paN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kap
HETNAM   3 L4D pa~2~N,O}iron(2+)
FORMUL      L4D    C17 H21 Fe1 N4 O2 2+

RESIDUE   L4G     68
CONECT      C5     3 C10  C2   C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C13  C3   C12
CONECT      C8     3 C3   C14  H8
CONECT      C10    3 C5   C17  H10
CONECT      C13    3 C7   C19  H13
CONECT      C15    3 C20  C9   H15
CONECT      C17    3 C10  C22  H17
CONECT      C20    3 C15  C24  H20
CONECT      C21    3 C24  C16  H21
CONECT      C22    3 C17  C18  S25
CONECT      C24    3 C20  C21  O26
CONECT      C1     3 C2   C3   O4
CONECT      C2     3 C5   C6   C1
CONECT      C3     3 C7   C8   C1
CONECT      O4     2 C1   C9
CONECT      C9     3 C15  O4   C16
CONECT      C11    3 C5   C18  H11
CONECT      C12    3 C6   C7   H12
CONECT      C14    3 C8   C19  H14
CONECT      C16    3 C21  C9   H16
CONECT      C18    3 C22  C11  H18
CONECT      C19    3 C13  C14  O23
CONECT      O23    2 C19  H23
CONECT      S25    4 C22  C27  O28  O29
CONECT      O26    2 C24  C30
CONECT      C27    4 S25 H271 H272 H273
CONECT      O28    1 S25
CONECT      O29    1 S25
CONECT      C30    4 O26  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  C35 H331 H332
CONECT      C34    4 N32  C36 H341 H342
CONECT      C35    4 C33  C37 H351 H352
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C35  C36 H371 H372
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H23    1 O23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    L4G             68
HETNAM     L4G 6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOX
HETNAM   2 L4G Y)PHENOXY]NAPHTHALEN-2-OL
FORMUL      L4G    C30 H31 N1 O5 S1

RESIDUE   L4P    150
CONECT      C1     4 C2   O1   H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4   H42  H41
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   P1
CONECT      O4     2 C4   P1
CONECT      O5     2 C5   H5O
CONECT      O6     2 C6   H6O
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      P1     4 O3   O4   O1P  O2P
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H143 H142 H141
CONECT      C15    4 C13  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H193 H192 H191
CONECT      C20    4 C18  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H243 H242 H241
CONECT      C25    4 C23  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      C30    4 C28 H303 H302 H301
CONECT      C41    4 O2   C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H443 H442 H441
CONECT      C45    4 C43  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H493 H492 H491
CONECT      C50    4 C48  C51 H502 H501
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53 H522 H521
CONECT      C53    4 C52  C54  C55  H53
CONECT      C54    4 C53 H543 H542 H541
CONECT      C55    4 C53  C56 H552 H551
CONECT      C56    4 C55  C57 H562 H561
CONECT      C57    4 C56  C58 H572 H571
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H593 H592 H591
CONECT      C60    4 C58 H603 H602 H601
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H5O    1 O5
CONECT      H6O    1 O6
xxCONECT     HOP2    1 O2P
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H13    1 C13
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H193    1 C19
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H443    1 C44
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H493    1 C49
CONECT     H492    1 C49
CONECT     H491    1 C49
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT     H522    1 C52
CONECT     H521    1 C52
CONECT      H53    1 C53
CONECT     H543    1 C54
CONECT     H542    1 C54
CONECT     H541    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT     H562    1 C56
CONECT     H561    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT      H58    1 C58
CONECT     H593    1 C59
CONECT     H592    1 C59
CONECT     H591    1 C59
CONECT     H603    1 C60
CONECT     H602    1 C60
CONECT     H601    1 C60
END   
HET    L4P            150
HETSYN     L4P 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCE
HETSYN   2 L4P ROL
HETNAM     L4P 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL
FORMUL      L4P    C46 H95 O8 P1

RESIDUE   L4T    106
CONECT      C25    3 O26  O27  N24
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C32  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C28  C31  H33  H34
CONECT      N24    3 C25  C19  H25
CONECT      C19    4 N24  C20  C17  H15
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C20  H19  H20  H21
CONECT      C23    4 C20  H22  H23  H24
CONECT      C17    3 C19  O18  N16
CONECT      O18    1 C17
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C17  C12  C15
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42 BR44
CONECT     BR44    1 C43
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H38  H39  H40
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H41
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H42
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H43
CONECT      C56    4 C55  H44  H45  H46
CONECT      C57    4 C55  H47  H48  H49
CONECT      N9     3 C10  C4   H8
CONECT      C4     4 N9   C6   C5   C2
CONECT      C6     4 C4   C5   C7   H4
CONECT      C5     4 C4   C6   H2   H3
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   H6   H7
CONECT      C2     3 C4   O3   O1
CONECT      O3     1 C2
CONECT      O1     2 C2   H1
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H25    1 N24
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C46
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C48
CONECT      H42    1 N52
CONECT      H43    1 C55
CONECT      H44    1 C56
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C57
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H8     1 N9
CONECT      H4     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H1     1 O1
END   
HET    L4T            106
HETNAM     L4T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(
HETNAM   2 L4T 8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-t
HETNAM   3 L4T hiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-e
HETNAM   4 L4T thenylcyclopropyl]-L-prolinamide
FORMUL      L4T    C40 H49 Br1 N6 O9 S1

RESIDUE   L51     69
CONECT      CBJ    3 CAT  CBI  CBF
CONECT      CAT    3 CBJ  CBB  HAT
CONECT      CBB    3 CAT  NAE  CAN
CONECT      NAE    3 CBB HNAE HNAA
CONECT      CAN    3 CBB  CAQ  HAN
CONECT      CAQ    3 CAN  CBI  HAQ
CONECT      CBI    3 CBJ  CAQ  NAU
CONECT      NAU    2 CBI  CAH
CONECT      CAH    3 NAU  CAM  HAH
CONECT      CAM    3 CAH  CBF  HAM
CONECT      CBF    3 CBJ  CAM  NAY
CONECT      NAY    3 CBF  CBD HNAY
CONECT      CBD    3 NAY  CAR  CAJ
CONECT      CAR    3 CBD  CBC  HAR
CONECT      CAJ    3 CBD  CAG  HAJ
CONECT      CAG    3 CAJ  CAI  HAG
CONECT      CAI    3 CAG  CBC  HAI
CONECT      CBC    3 CAR  CAI  NAW
CONECT      NAW    3 CBC  CAZ HNAW
CONECT      CAZ    3 NAW  OAF  NAX
CONECT      OAF    1 CAZ
CONECT      NAX    3 CAZ  CBH HNAX
CONECT      CBH    3 NAX  CAS  NBK
CONECT      CAS    3 CBH  CBG  HAS
CONECT      CBG    3 CAS  CBL  NAV
CONECT      CBL    4 CBG  CAC  CAD  CAB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CAD    4 CBL  HAD HADA HADB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      NAV    2 CBG  NBK
CONECT      NBK    3 CBH  NAV  CBE
CONECT      CBE    3 NBK  CAO  CAP
CONECT      CAO    3 CBE  CAK  HAO
CONECT      CAK    3 CAO  CBA  HAK
CONECT      CBA    3 CAK  CAA  CAL
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAL    3 CBA  CAP  HAL
CONECT      CAP    3 CBE  CAL  HAP
CONECT      HAT    1 CAT
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT     HNAY    1 NAY
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HAS    1 CAS
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
END   
HET    L51             69
HETNAM     L51 1-{3-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but
HETNAM   2 L51 yl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      L51    C30 H31 N7 O1

RESIDUE   L52     43
CONECT      O2     1 C19
CONECT      C19    3 O2   N2   C18
CONECT      N2     3 C19  O3   H12
CONECT      O3     2 N2   H13
CONECT      C18    4 C19  C20  N1   H1
CONECT      C20    4 C18  N3   H15  H14
CONECT      N3     3 C20  H16  H17
CONECT      N1     3 C18  C1   H2
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H6
CONECT      C6     3 C7   C5   H5
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      C8     2 C5   C9
CONECT      C9     2 C8   C10
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H11
CONECT      C16    3 C17  C15  H10
CONECT      C15    3 C16  C14  H9
CONECT      C14    3 C15  C13  H8
CONECT      C13    3 C12  C14  H7
CONECT      H12    1 N2
CONECT      H13    1 O3
CONECT      H1     1 C18
CONECT      H15    1 C20
CONECT      H14    1 C20
CONECT      H16    1 N3
CONECT      H17    1 N3
CONECT      H2     1 N1
CONECT      H6     1 C7
CONECT      H5     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H11    1 C17
CONECT      H10    1 C16
CONECT      H9     1 C15
CONECT      H8     1 C14
CONECT      H7     1 C13
END   
HET    L52             43
HETNAM     L52 N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4
HETNAM   2 L52 -phenylbuta-1,3-diyn-1-yl)benzamide
FORMUL      L52    C20 H17 N3 O3

RESIDUE   L53     45
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C02  N06  C26  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C25
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C24
CONECT      C13    2 C12  C14
CONECT      C14    2 C13  C15
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  C17
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20 HN21 HN2A
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C24    3 C12  C25  H24
CONECT      C25    3 C09  C24  H25
CONECT      C26    4 C05  O27  C28  H26
CONECT      O27    2 C26 HO27
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    L53             45
HETNAM     L53 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hy
HETNAM   2 L53 droxy-1-nitroso-1-oxobutan-2-yl]benzamide
FORMUL      L53    C21 H17 N3 O4

RESIDUE   L58     41
CONECT      O2     1 C15
CONECT      C15    3 O2   N2   C14
CONECT      N2     3 C15  O3   H12
CONECT      O3     2 N2   H13
CONECT      C14    4 C15  C16  N1   H1
CONECT      C16    4 C14  O4   C17  H2
CONECT      O4     2 C16  H17
CONECT      C17    4 C16  H15  H14  H16
CONECT      N1     3 C14  C1   H3
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H11
CONECT      C12    3 C13  C11  H10
CONECT      C11    3 C12  BR   C10
CONECT      BR     1 C11
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C8   C10  H8
CONECT      H12    1 N2
CONECT      H13    1 O3
CONECT      H1     1 C14
CONECT      H2     1 C16
CONECT      H17    1 O4
CONECT      H15    1 C17
CONECT      H14    1 C17
CONECT      H16    1 C17
CONECT      H3     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H11    1 C13
CONECT      H10    1 C12
CONECT      H9     1 C10
CONECT      H8     1 C9
END   
HET    L58             41
HETNAM     L58 4'-bromo-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobut
HETNAM   2 L58 an-2-yl]biphenyl-4-carboxamide
FORMUL      L58    C17 H17 Br1 N2 O4

RESIDUE   L59     43
CONECT      O2     1 C17
CONECT      C17    3 O2   N2   C16
CONECT      N2     3 C17  O3   H13
CONECT      O3     2 N2   H14
CONECT      C16    4 C17  C18  N1   H1
CONECT      C18    4 C16  O4   C19  H2
CONECT      O4     2 C18  H18
CONECT      C19    4 C18  H17  H16  H15
CONECT      N1     3 C16  C1   H3
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C8     2 C5   C9
CONECT      C9     2 C8   C10
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 C10  C14  H12
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H10
CONECT      C12    3 C13  C11  H9
CONECT      C11    3 C10  C12  H8
CONECT      H13    1 N2
CONECT      H14    1 O3
CONECT      H1     1 C16
CONECT      H2     1 C18
CONECT      H18    1 O4
CONECT      H17    1 C19
CONECT      H16    1 C19
CONECT      H15    1 C19
CONECT      H3     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H12    1 C15
CONECT      H11    1 C14
CONECT      H10    1 C13
CONECT      H9     1 C12
CONECT      H8     1 C11
END   
HET    L59             43
HETNAM     L59 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-
HETNAM   2 L59 4-(phenylethynyl)benzamide
FORMUL      L59    C19 H18 N2 O4

RESIDUE   L5G     46
CONECT      N1     2 C7   N2
CONECT      N3     2 C10  N4
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 N1   C4   C8
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 N3   N2   C9
CONECT      C13    3 C16  C14  O1
CONECT      C15    3 N5   C14  H15
CONECT      C17    3 C18  C16  N5
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C16  H21
CONECT      C22    4 O2   H22 H22A H22B
CONECT      O2     2 C22  C19
CONECT      C19    3 C20  O2   C18
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C13  C17  C21
CONECT      N5     2 C15  C17
CONECT      C14    3 C13  C15  H14
CONECT      O1     2 C13  C12
CONECT      C12    4 O1   C11  H12 H12A
CONECT      C11    3 C12  N2   N4
CONECT      N2     3 N1   C10  C11
CONECT      N4     2 N3   C11
CONECT      C9     3 C8   C10  H9
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    L5G             46
HETNAM     L5G 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3
HETNAM   2 L5G -yl)methoxy]quinoline
FORMUL      L5G    C22 H17 N5 O2

RESIDUE   L5S     32
CONECT      CAS    3 CAJ  CAU  CAO
CONECT      CAJ    3 CAS  CAP  HAJ
CONECT      CAP    3 CAJ  S    HAP
CONECT      CAU    3 CAS  NAV  S
CONECT      NAV    3 CAU  CAR  CAT
CONECT      CAR    3 NAV  CAA  NAM
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      NAM    2 CAR  NAN
CONECT      NAN    2 NAM  CAT
CONECT      CAT    3 NAV  NAN  CAK
CONECT      CAK    4 CAT  NAL HAK1 HAK2
CONECT      NAL    2 CAK  CAO
CONECT      CAO    3 CAS  NAL  CAQ
CONECT      CAQ    3 CAO  CAF  CAG
CONECT      CAF    3 CAQ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAG    3 CAQ  CAE  HAG
CONECT      S      2 CAP  CAU
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
END   
HET    L5S             32
HETNAM     L5S 13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo tr
HETNAM   2 L5S ideca-2(6),4,7,10,12-pentaene
FORMUL      L5S    C15 H12 N4 S1

RESIDUE   L5T    106
CONECT      C25    3 O26  O27  N24
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  C29  C32  H26
CONECT      C29    4 C28  C30  H27  H28
CONECT      C30    4 C29  C31  H29  H30
CONECT      C31    4 C30  C32  H31  H32
CONECT      C32    4 C28  C31  H33  H34
CONECT      N24    3 C25  C19  H25
CONECT      C19    4 N24  C20  C17  H15
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20  H16  H17  H18
CONECT      C22    4 C20  H19  H20  H21
CONECT      C23    4 C20  H22  H23  H24
CONECT      C17    3 C19  O18  N16
CONECT      O18    1 C17
CONECT      C10    3 O11  C12  N9
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  N16  H9
CONECT      C13    4 C12  C14  H10  H11
CONECT      C14    4 C13  C15  O33  H12
CONECT      C15    4 C14  N16  H13  H14
CONECT      N16    3 C17  C12  C15
CONECT      O33    2 C14  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  C47
CONECT      N37    2 C36  C38
CONECT      C38    3 N37  C39  C43
CONECT      C39    3 C34  C38  C40
CONECT      C40    3 C39  C41  H36
CONECT      C41    3 C40  C42  H37
CONECT      C42    3 C41  C43  O45
CONECT      C43    3 C38  C42  H38
CONECT      O45    2 C42  C46
CONECT      C46    4 O45  H39  H40  H41
CONECT      C47    3 C36  C48  N51
CONECT      C48    3 C47  S49  H42
CONECT      S49    2 C48  C50
CONECT      C50    3 S49  N51  N52
CONECT      N51    2 C47  C50
CONECT      N52    3 C50  C53  H43
CONECT      C53    3 N52  O54  C55
CONECT      O54    1 C53
CONECT      C55    4 C53  C56  C57  H44
CONECT      C56    4 C55  H45  H46  H47
CONECT      C57    4 C55  H48  H49  H50
CONECT      N9     3 C10  C4   H8
CONECT      C4     4 N9   C6   C5   C2
CONECT      C6     4 C4   C5   C7   H4
CONECT      C5     4 C4   C6   H2   H3
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   H6   H7
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   H1
CONECT      H26    1 C28
CONECT      H27    1 C29
CONECT      H28    1 C29
CONECT      H29    1 C30
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H33    1 C32
CONECT      H34    1 C32
CONECT      H25    1 N24
CONECT      H15    1 C19
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C14
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H35    1 C35
CONECT      H36    1 C40
CONECT      H37    1 C41
CONECT      H38    1 C43
CONECT      H39    1 C46
CONECT      H40    1 C46
CONECT      H41    1 C46
CONECT      H42    1 C48
CONECT      H43    1 N52
CONECT      H44    1 C55
CONECT      H45    1 C56
CONECT      H46    1 C56
CONECT      H47    1 C56
CONECT      H48    1 C57
CONECT      H49    1 C57
CONECT      H50    1 C57
CONECT      H8     1 N9
CONECT      H4     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H1     1 O3
END   
HET    L5T            106
HETNAM     L5T N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(
HETNAM   2 L5T 1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-
HETNAM   3 L5T {2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin
HETNAM   4 L5T -4-yl)oxy]-L-prolinamide
FORMUL      L5T    C40 H50 N6 O9 S1

RESIDUE   L61     37
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   HC2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   N1   C10  H4
CONECT      N1     3 C4   C5   H1
CONECT      C5     3 N1   O3   O2
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7  H61C H62C
CONECT      O2     1 C5
CONECT      C10    3 C4   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C9     4 C7  H91C H92C H93C
CONECT      HC2    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      H1     1 N1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    L61             37
HETNAM     L61 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]
HETNAM   2 L61 carbamate
FORMUL      L61    C14 H19 N1 O3

RESIDUE   L62     38
CONECT      O2     1 C5
CONECT      C5     3 O2   O3   N1
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C6   C9  H101 H102
CONECT      N1     3 C5   C4   H1
CONECT      C4     4 N1   C3   C11  H4
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     3 C3   O1   HXT
CONECT      O1     1 C2
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HXT    1 C2
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    L62             38
HETNAM     L62 cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]car
HETNAM   2 L62 bamate
FORMUL      L62    C15 H19 N1 O3

RESIDUE   L63     41
CONECT      O2     1 C15
CONECT      C15    3 O2   N2   C14
CONECT      N2     3 C15  O3   H13
CONECT      O3     2 N2   H14
CONECT      C14    4 C15  C16  N1   H1
CONECT      C16    4 C14  O4   C17  H2
CONECT      O4     2 C16  H18
CONECT      C17    4 C16  H17  H16  H15
CONECT      N1     3 C14  C1   H3
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C2   C4   H4
CONECT      C8     3 C5   C13  C9
CONECT      C13    3 C8   C12  H12
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C12  C10  H10
CONECT      C10    3 C11  C9   H9
CONECT      C9     3 C8   C10  H8
CONECT      H13    1 N2
CONECT      H14    1 O3
CONECT      H1     1 C14
CONECT      H2     1 C16
CONECT      H18    1 O4
CONECT      H17    1 C17
CONECT      H16    1 C17
CONECT      H15    1 C17
CONECT      H3     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C4
CONECT      H4     1 C3
CONECT      H12    1 C13
CONECT      H11    1 C12
CONECT      H10    1 C11
CONECT      H9     1 C10
CONECT      H8     1 C9
END   
HET    L63             41
HETNAM     L63 N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]b
HETNAM   2 L63 iphenyl-4-carboxamide
FORMUL      L63    C17 H18 N2 O4

RESIDUE   L64     77
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C4   C5
CONECT      O1     1 C6
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C6   C7   C11
CONECT      O2     1 C23
CONECT      C3     3 C2   C4   C6
CONECT      N3     3 N4   C9   C12
CONECT      O3     2 C30  C31
CONECT      C4     3 N1   C3   H4
CONECT      N4     2 N3   C14
CONECT      C5     3 C1   N1   H5
CONECT      N5     2 C15  C16
CONECT      C6     3 O1   N2   C3
CONECT      N6     2 C12  C16
CONECT      C7     4 N2   C8   H7   H7A
CONECT      N7     3 C20  C23  HN7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      N8     3 C23  C24  HN8
CONECT      C9     4 N3   C8   C10  H9
CONECT      N9     2 C26  C27
CONECT      C10    4 C9   C11  H10 H10A
CONECT      N10    3 C15  C29  C32
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    3 N3   N6   C13
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N5   N10  C13
CONECT      C16    3 N5   N6   C17
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N7   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 O2   N7   N8
CONECT      C24    3 N8   C25  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N9   C25  H26
CONECT      C27    3 N9   C28  H27
CONECT      C28    3 C24  C27  H28
CONECT      C29    4 N10  C30  H29 H29A
CONECT      C30    4 O3   C29  H30 H30A
CONECT      C31    4 O3   C32  H31 H31A
CONECT      C32    4 N10  C31  H32 H32A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    L64             77
HETNAM     L64 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piper
HETNAM   2 L64 idin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-p
HETNAM   3 L64 yridin-4-ylurea
FORMUL      L64    C32 H32 N10 O3

RESIDUE   L66     50
CONECT      O2     1 C17
CONECT      C17    3 O2   N4   N5
CONECT      N4     3 C17  C16  H1
CONECT      C16    3 N4   O3   C3
CONECT      O3     1 C16
CONECT      N5     3 C17  C18  C2
CONECT      C18    4 N5   H2   H3   H4
CONECT      C2     3 N5   C3   N1
CONECT      C3     3 C16  C2   N2
CONECT      N1     2 C2   C1
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C3   C1   C4
CONECT      C4     3 N2   C5   H5
CONECT      N3     3 C1   C5   C32
CONECT      C5     3 C4   N3   C10
CONECT      C10    3 C5   C11  C15
CONECT      C11    3 C10  C40  C12
CONECT      C40    4 C11  H6   H7   H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C15    3 C10  C14  H11
CONECT      C14    3 C13  C15  O41
CONECT      O41    2 C14  H12
CONECT      C32    3 N3   C33  C37
CONECT      C33    3 C32  C34  H13
CONECT      C34    3 C33  C35  H14
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  C37  H16
CONECT      C37    3 C32  C36  O38
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  H17  H18  H19
CONECT      H1     1 N4
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C4
CONECT      H6     1 C40
CONECT      H7     1 C40
CONECT      H8     1 C40
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C15
CONECT      H12    1 O41
CONECT      H13    1 C33
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 C39
CONECT      H18    1 C39
CONECT      H19    1 C39
END   
HET    L66             50
HETNAM     L66 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-meth
HETNAM   2 L66 yl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
FORMUL      L66    C22 H19 N5 O4

RESIDUE   L6C     35
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   HXT
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C12  N1   H4
CONECT      C12    3 C4   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      N1     3 C4   C5   H1
CONECT      C5     3 N1   O2   O3
CONECT      O2     1 C5
CONECT      O3     2 C5   C6
CONECT      C6     3 O3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HXT    1 C2
CONECT      H4     1 C4
CONECT      H1     1 N1
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    L6C             35
HETNAM     L6C phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamat
HETNAM   2 L6C e
FORMUL      L6C    C16 H15 N1 O3

RESIDUE   L6S     28
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1  HO3S
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S1
CONECT      S1     4 O1S  O2S  O3S  O6
CONECT     HO3S    1 O3S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    L6S             28
HETNAM     L6S 6-O-sulfo-alpha-L-galactose
FORMUL      L6S    C6 H12 O9 S1

RESIDUE   L75     96
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   N3   H21
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   H1
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12 H111
CONECT      O2     2 C11  H2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C15  C19 H201
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  H3
CONECT      C22    4 N4   C23  C30 H221
CONECT      C23    4 C22  O4   C24 H231
CONECT      O4     2 C23  H4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C38 H311 H312
CONECT      C32    3 C33  C37 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  O5
CONECT      C35    3 C34  C36  C39
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36 H371
CONECT      O5     2 C34  C38
CONECT      C38    3 C31  O5   C39
CONECT      C39    3 C35  C38 H391
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H1     1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT      H2     1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT      H3     1 N4
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H4     1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
END   
HET    L75             96
HETSYN     L75 L-756,423
HETNAM     L75 N-[2(R)-HYDROXY-1(S)-INDANYL]-2(R)-PHENYLMETHYL-4(S)-HY
HETNAM   2 L75 DROXY-5-[4-[2-BENZOFURANYLMETHYL]-2(S)-[TERT-BUTYLAMINO
HETNAM   3 L75 CARBONYL]-PIPERAZINYL]-PENTANEAMIDE
FORMUL      L75    C39 H48 N4 O5

RESIDUE   L79     58
CONECT      C      4 C1   C3   H1A  H2A
CONECT      C1     4 C    O    C4   H1
CONECT      O      2 C1   C2
CONECT      C2     4 O    C3   C11  H2
CONECT      C3     4 C    C2   C8   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   O7
CONECT      O1     2 C6   HO1
CONECT      O7     1 C6
CONECT      C8     3 C3   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C2   C10  H11
CONECT      C12    3 C8   C13  C25
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    4 C14  C16  C17  C18
CONECT      C16    4 C15  C22 H161 H162
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    3 C14  C20  C24
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C16  C20 H221 H222
CONECT      C23    4 C20 H231 H232 H233
CONECT      C24    3 C19  C25  H24
CONECT      C25    3 C12  C24  H25
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    L79             58
HETNAM     L79 (S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-
HETNAM   2 L79 NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC 
HETNAM   3 L79 ACID
FORMUL      L79    C25 H30 O3

RESIDUE   L7A     35
CONECT      C1     3 C2   C6   C7
CONECT      N1     2 C13  C14
CONECT      O1     1 C12
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   C11  HN2
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C8   C12  HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N2   O2
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 O1   N3   C11
CONECT      C13    3 N1   C17  H13
CONECT      C14    3 N1   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C13  C16  H17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HN2    1 N2
CONECT      HN3    1 N3
END   
HET    L7A             35
HETSYN     L7A 3-Benzoylamino-5-(pyridin-4-yl)-(1H)-pyridin-2-one
HETNAM     L7A N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide
FORMUL      L7A    C17 H13 N3 O2

RESIDUE   L7O     54
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C5   C20
CONECT      O1     1 C12
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C7   C11  HN2
CONECT      O2     1 C7
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C8   C12  HN3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     3 C14  C22  HN4
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N5     2 C13  C14
CONECT      C6     3 C17  C21  H6
CONECT      N6     2 C14  C15
CONECT      C7     3 N2   O2   C17
CONECT      C8     3 N3   C9   H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 O1   N3   C11
CONECT      C13    3 N5   C16  H13
CONECT      C14    3 N4   N5   N6
CONECT      C15    3 N6   C9   C16
CONECT      C16    3 C13  C15  H16
CONECT      C17    3 C6   C7   C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  C21
CONECT      C21    3 C6   C20  H21
CONECT      C22    4 N4   H22 H22A H22B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      HN2    1 N2
CONECT      HN3    1 N3
END   
HET    L7O             54
HETSYN     L7O 3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)py
HETSYN   2 L7O rimidin-4-yl)-(1H)-pyridin-2-one
HETNAM     L7O N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydrop
HETNAM   2 L7O yridin-3-yl}-4-(piperidin-1-yl)benzamide
FORMUL      L7O    C22 H24 N6 O2

RESIDUE   L81     43
CONECT      C1     4 C2  H11C  HA2  HB3
CONECT      C19    4 C2   HB1  HC2  HD3
CONECT      C2     4 C1   C19  C3   C4
CONECT      C3     4 C2   N5   HA1  HB2
CONECT      C4     3 C2   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C17
CONECT      C10    4 N9   C11  HC1  HD2
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  HB
CONECT      C13    3 C12  C14  HC
CONECT      C14    3 C13  C15  HD
CONECT      C15    3 C14  C16  HE
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 N9   C16  HD1  HE2
CONECT      C18    3 C6   O19  C20
CONECT      O19    2 C18  HF
CONECT      C20    3 C18  C21  HG
CONECT      C21    3 C4   C20  N5
CONECT      N5     3 C3   C21  HA
CONECT     H11C    1 C1
CONECT      HA2    1 C1
CONECT      HB3    1 C1
CONECT      HA1    1 C3
CONECT      HB2    1 C3
CONECT      HB1    1 C19
CONECT      HC2    1 C19
CONECT      HD3    1 C19
CONECT      HA     1 N5
CONECT      H5     1 C5
CONECT      HC1    1 C10
CONECT      HD2    1 C10
CONECT      HD1    1 C17
CONECT      HE2    1 C17
CONECT      HB     1 C12
CONECT      HC     1 C13
CONECT      HD     1 C14
CONECT      HE     1 C15
CONECT      HF     1 O19
CONECT      HG     1 C20
END   
HET    L81             43
HETNAM     L81 1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DI
HETNAM   2 L81 HYDROINDOL-5-YL)METHANONE
FORMUL      L81    C19 H20 N2 O2

RESIDUE   L85     29
CONECT      NA     2 NB   CH
CONECT      NB     2 NA   CG
CONECT      CG     3 NB   CD1  CD2
CONECT      CH     3 NA   CI1  CI2
CONECT      OH     2 CZ   HOH
CONECT      CK     3 CJ1  CJ2  SO4
CONECT      OT     2 SO4  HOT
CONECT      CZ     3 OH   CE1  CE2
CONECT      OC1    1 SO4
CONECT      OC2    1 SO4
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CI1    3 CH   CJ1  HI1
CONECT      CI2    3 CH   CJ2  HI2
CONECT      CJ1    3 CK   CI1  HJ1
CONECT      CJ2    3 CK   CI2  HJ2
CONECT      SO4    4 CK   OT   OC1  OC2
CONECT      HOH    1 OH
CONECT      HOT    1 OT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT      HJ1    1 CJ1
CONECT      HJ2    1 CJ2
END   
HET    L85             29
HETNAM     L85 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
FORMUL      L85    C12 H10 N2 O4 S1

RESIDUE   L86     69
CONECT      C8     3 C2   C6   H8
CONECT      C2     3 C8   C10  C11
CONECT      C10    3 C2   C4   H10
CONECT      C4     3 C10  C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C8   C5   H6
CONECT      C11    4 C2   C1  H111 H112
CONECT      C1     4 C11  N18  C7   H1
CONECT      N18    3 C1   C21  H18
CONECT      C21    3 N18  C22  N3
CONECT      C22    3 C21  N23  O28
CONECT      N23    3 C22  C24  C33
CONECT      C24    3 N23  C25  CL2
CONECT      C25    3 C24  N3   H25
CONECT      N3     2 C21  C25
CONECT      O28    1 C22
CONECT      CL2    1 C24
CONECT      C33    4 N23  C34 H331 H332
CONECT      C34    3 C33  N37  O38
CONECT      N37    3 C34  C39  H37
CONECT      O38    1 C34
CONECT      C39    4 N37  C40 H391 H392
CONECT      C40    3 C39  C43  C15
CONECT      C43    3 C40  C44  C9
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C50  H45
CONECT      C15    3 C40  C50  H15
CONECT      C9     4 C43  C3   H91  H92
CONECT      C50    3 C45  C15  H50
CONECT      C3     4 C9   N5   H31  H32
CONECT      C7     4 C1   N2   H71  H72
CONECT      N2     3 C7   C14  H2
CONECT      N5     3 C3   C12  HN5
CONECT      C12    4 N5   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13 H141 H142
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H18    1 N18
CONECT      H25    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H15    1 C15
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H50    1 C50
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 N2
CONECT      HN5    1 N5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    L86             69
HETSYN     L86 COMPOUND 31
HETNAM     L86 (11S)-11-BENZYL-6-CHLORO-1,2,10,11,12,13,14,15,16,17,18
HETNAM   2 L86 ,19-DODECAHYDRO-5,9-METHANO-2,5,8,10,13,17-BENZOHEXAAZA
HETNAM   3 L86 CYCLOHENICOSINE-3,24-DIONE
FORMUL      L86    C27 H33 Cl1 N6 O2

RESIDUE   L87     47
CONECT      O2     1 C17
CONECT      C17    3 O2   N4   N5
CONECT      N4     3 C17  C16  H1
CONECT      N5     3 C17  C18  C2
CONECT      C18    4 N5   H2   H3   H4
CONECT      C2     3 N5   C3   N1
CONECT      C3     3 C2   C16  N2
CONECT      C16    3 N4   C3   O3
CONECT      O3     1 C16
CONECT      N1     2 C2   C1
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C3   C1   C4
CONECT      N3     3 C1   C6   C5
CONECT      C6     4 N3   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   H11  H12  H13
CONECT      C5     3 N3   C4   C10
CONECT      C4     3 N2   C5   H14
CONECT      C10    3 C5   C11  C15
CONECT      C11    3 C10  C26  C12
CONECT      C26    4 C11  H15  H16  H17
CONECT      C12    3 C11  C13  H18
CONECT      C13    3 C12  C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C10  C14  H21
CONECT      H1     1 N4
CONECT      H2     1 C18
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C4
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
END   
HET    L87             47
HETNAM     L87 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]pu
HETNAM   2 L87 rine-2,4(3H,8H)-dione
FORMUL      L87    C19 H21 N5 O2

RESIDUE   L88    141
CONECT      O2     1 C11
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H1   H2
CONECT      C13    4 C12  C27  H3   H4
CONECT      C27    3 C13  C14  C28
CONECT      C14    3 C27  C17  H5
CONECT      C17    3 C14  C16  H6
CONECT      C16    3 C17  C18  C15
CONECT      C18    3 C16  S7   C19
CONECT      S7     2 C18  C29
CONECT      C29    3 S7   C20  H7
CONECT      C20    3 C29  C21  C19
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H8
CONECT      C25    3 C26  C24  H9
CONECT      C24    3 C25  C23  H10
CONECT      C23    3 C24  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C19    3 C18  C20  H13
CONECT      C15    3 C16  C28  H14
CONECT      C28    3 C27  C15  H15
CONECT      N2     3 C11  C7   H16
CONECT      C7     4 N2   C8   C6   H17
CONECT      C8     4 C7   C9   H18  H19
CONECT      C9     4 C8   C10  H20  H21
CONECT      C10    3 C9   O4   O4E
CONECT      O4     2 C10  H22
CONECT      O4E    1 C10
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      N1     3 C6   C53  H23
CONECT      C53    4 N1   C54  H24  H25
CONECT      C54    4 C53  C55  H26  H27
CONECT      C55    4 C54  O56  H28  H29
CONECT      O56    2 C55  C57
CONECT      C57    4 O56  C58  H30  H31
CONECT      C58    4 C57  O67  H32  H33
CONECT      O67    2 C58  C68
CONECT      C68    4 O67  C69  H34  H35
CONECT      C69    4 C68  O70  H36  H37
CONECT      O70    2 C69  C71
CONECT      C71    4 O70  C72  H38  H39
CONECT      C72    4 C71  C73  H40  H41
CONECT      C73    4 C72  N74  H42  H43
CONECT      N74    3 C73  C75  H44
CONECT      C75    3 N74  O77  C76
CONECT      O77    1 C75
CONECT      C76    4 C75  C78  N82  H45
CONECT      C78    4 C76  C83  H46  H47
CONECT      C83    4 C78  C79  H48  H49
CONECT      C79    3 C83  O80  O81
CONECT      O80    1 C79
CONECT      O81    2 C79  H50
CONECT      N82    3 C76  C84  H51
CONECT      C84    3 N82  O85  C86
CONECT      O85    1 C84
CONECT      C86    4 C84  C5   H52  H53
CONECT      C5     4 C86  C87  H54  H55
CONECT      C87    3 C5   C88  C92
CONECT      C88    3 C87  C89  H56
CONECT      C89    3 C88  C90  H57
CONECT      C90    3 C89  C91  C93
CONECT      C91    3 C90  C92  H58
CONECT      C92    3 C87  C91  H59
CONECT      C93    3 C90  C94  S97
CONECT      C94    3 C93  C95  H60
CONECT      C95    3 C94  C96  C98
CONECT      C96    3 C95  S97  H61
CONECT      S97    2 C93  C96
CONECT      C98    3 C95  C99  C4
CONECT      C99    3 C98  C1   H62
CONECT      C1     3 C99  C2   H63
CONECT      C2     3 C1   C3   H64
CONECT      C3     3 C2   C4   H65
CONECT      C4     3 C98  C3   H66
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C17
CONECT      H7     1 C29
CONECT      H8     1 C26
CONECT      H9     1 C25
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C19
CONECT      H14    1 C15
CONECT      H15    1 C28
CONECT      H16    1 N2
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 O4
CONECT      H23    1 N1
CONECT      H24    1 C53
CONECT      H25    1 C53
CONECT      H26    1 C54
CONECT      H27    1 C54
CONECT      H28    1 C55
CONECT      H29    1 C55
CONECT      H30    1 C57
CONECT      H31    1 C57
CONECT      H32    1 C58
CONECT      H33    1 C58
CONECT      H34    1 C68
CONECT      H35    1 C68
CONECT      H36    1 C69
CONECT      H37    1 C69
CONECT      H38    1 C71
CONECT      H39    1 C71
CONECT      H40    1 C72
CONECT      H41    1 C72
CONECT      H42    1 C73
CONECT      H43    1 C73
CONECT      H44    1 N74
CONECT      H45    1 C76
CONECT      H46    1 C78
CONECT      H47    1 C78
CONECT      H48    1 C83
CONECT      H49    1 C83
CONECT      H50    1 O81
CONECT      H51    1 N82
CONECT      H52    1 C86
CONECT      H53    1 C86
CONECT      H54    1 C5
CONECT      H55    1 C5
CONECT      H56    1 C88
CONECT      H57    1 C89
CONECT      H58    1 C91
CONECT      H59    1 C92
CONECT      H60    1 C94
CONECT      H61    1 C96
CONECT      H62    1 C99
CONECT      H63    1 C1
CONECT      H64    1 C2
CONECT      H65    1 C3
CONECT      H66    1 C4
END   
HET    L88            141
HETNAM     L88 (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-
HETNAM   2 L88 yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazape
HETNAM   3 L88 ntacosane-1,25-dioic acid
FORMUL      L88    C58 H66 N4 O11 S2

RESIDUE   L8B     52
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      CAW    3 CAA  CAK  NAQ
CONECT      CAK    3 CAW  CAZ  HAK
CONECT      NAQ    2 CAW  OAT
CONECT      OAT    2 NAQ  CAZ
CONECT      CAZ    3 CAK  OAT  CAM
CONECT      CAM    4 CAZ  CAU HAM1 HAM2
CONECT      CAU    3 CAM  OAB  N
CONECT      OAB    1 CAU
CONECT      N      3 CAU  CD2  CA
CONECT      CD2    4 N    CG  HD21 HD22
CONECT      CG     4 CD2  OD1  CB   HG
CONECT      OD1    2 CG   HD1
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAL  HAR
CONECT      CAL    4 NAR  CAX HAL1 HAL2
CONECT      CAX    3 CAL  CAF  CAE
CONECT      CAF    3 CAX  CAH  HAF
CONECT      CAH    3 CAF  CAY  HAH
CONECT      CAE    3 CAX  CAG  HAE
CONECT      CAG    3 CAE  CAY  HAG
CONECT      CAY    3 CAH  CAG  CBA
CONECT      CBA    3 CAY  CAJ  OAS
CONECT      CAJ    3 CBA  NAP  HAJ
CONECT      NAP    2 CAJ  CAI
CONECT      CAI    3 NAP  OAS  HAI
CONECT      OAS    2 CBA  CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HD1    1 OD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAR    1 NAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
END   
HET    L8B             52
HETNAM     L8B (4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(
HETNAM   2 L8B 1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE
FORMUL      L8B    C21 H22 N4 O5

RESIDUE   L8H     24
CONECT      N      3 CAT  HN   H11
CONECT      CAA    4 OAQ  HAA HAAA HAAB
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAV  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 CAT  CAU  HAJ
CONECT      CAK    3 CAT  CAV  HAK
CONECT      OAQ    2 CAA  CAU
CONECT      CAT    3 N    CAJ  CAK
CONECT      CAU    3 CAJ  OAQ  CAW
CONECT      CAV    3 CAH  CAK  CAW
CONECT      CAW    3 CAI  CAU  CAV
CONECT      HN     1 N
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      H11    1 N
END   
HET    L8H             24
HETNAM     L8H 4-methoxynaphthalen-2-amine
FORMUL      L8H    C11 H11 N1 O1

RESIDUE   L8I     50
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C10
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C2   C8   H10
CONECT      C12    3 C3   N13  C18
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C16  H14
CONECT      C16    3 C14  C17  C29
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C12  C17  H18
CONECT      C20    3 C17  N21  C25
CONECT      N21    3 C20  C23 HN21
CONECT      C23    3 N21  C24  C38
CONECT      C24    3 C23  C25  C32
CONECT      C25    3 C20  C24  C26
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C29    4 C16  C26  H29 H29A
CONECT      C32    3 C24  N33  O50
CONECT      N33    3 C32  C35 HN33
CONECT      C35    4 N33  C38  H35 H35A
CONECT      C38    4 C23  C35  C39  C43
CONECT      C39    4 C38  N42  H39 H39A
CONECT      N42    3 C39  C43  C46
CONECT      C43    4 C38  N42  H43 H43A
CONECT      C46    4 N42  H46 H46A H46B
CONECT      O50    1 C32
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     HN21    1 N21
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN33    1 N33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
END   
HET    L8I             50
HETNAM     L8I 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospi
HETNAM   2 L8I ro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoqu
HETNAM   3 L8I inolin]-7'(5'H)-one
FORMUL      L8I    C23 H21 F1 N4 O1

RESIDUE   L8P     32
CONECT      P      4 C4'  OP1  OP2  O6
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  O4'  H2'
CONECT      C3'    4 C2'  O3'  H3' H3'A
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 P    O4'  H4' H4'A
CONECT      O4'    2 C2'  C4'
CONECT      OP1    2 P    H13
CONECT      OP2    1 P
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'A    1 C3'
CONECT     H4'A    1 C4'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      O6     2 P    H14
CONECT      H12    1 O3'
xxCONECT      H13    1 OP1
xxCONECT      H14    1 O6
END   
HET    L8P             32
HETSYN     L8P Cidofovir
HETNAM     L8P ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypr
HETNAM   2 L8P opan-2-yl]oxy}methyl)phosphonic acid
FORMUL      L8P    C8 H14 N3 O6 P1

RESIDUE   L8V     49
CONECT      N1     2 C2   C30
CONECT      C2     3 N1   C3   N33
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C31
CONECT      O5     2 C4   C6
CONECT      C6     3 O5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  F12
CONECT      F12    1 C11
CONECT      N13    3 C9   C14 HN13
CONECT      C14    3 N13  C15  N19
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C14  C18
CONECT      C20    3 C15  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    3 N22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  F29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  F32
CONECT      F29    1 C26
CONECT      C30    3 N1   C31  H30
CONECT      C31    3 C4   C30  H31
CONECT      F32    1 C28
CONECT      N33    3 C2  HN33 HN3A
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
END   
HET    L8V             49
HETNAM     L8V 2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-
HETNAM   2 L8V N-(2,4-difluorophenyl)pyridine-3-carboxamide
FORMUL      L8V    C23 H16 F3 N5 O2

RESIDUE   L90     50
CONECT      O3     1 C16
CONECT      C16    3 O3   N4   C3
CONECT      N4     3 C16  C17  H1
CONECT      C3     3 C16  N2   C2
CONECT      N2     3 C3   C4   C1
CONECT      C4     3 N2   C5   H2
CONECT      C5     3 C4   N3   C10
CONECT      N3     3 C5   C6   C1
CONECT      C6     4 N3   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C9     4 C8   H9   H10  H11
CONECT      C1     3 N2   N3   N1
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   N5
CONECT      N5     3 C2   C18  C17
CONECT      C18    4 N5   H12  H13  H14
CONECT      C17    3 N4   N5   O2
CONECT      O2     1 C17
CONECT      C10    3 C5   C15  C11
CONECT      C15    3 C10  C29  C14
CONECT      C29    3 C15  N28  H15
CONECT      N28    2 C29  N27
CONECT      N27    3 N28  C14  H16
CONECT      C14    3 C15  N27  C13
CONECT      C13    3 C14  C12  H17
CONECT      C12    3 C13  C11  H18
CONECT      C11    3 C10  C12  C26
CONECT      C26    4 C11  H19  H20  H21
CONECT      H1     1 N4
CONECT      H2     1 C4
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C29
CONECT      H17    1 C13
CONECT      H18    1 C12
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H16    1 N27
END   
HET    L90             50
HETNAM     L90 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidaz
HETNAM   2 L90 o[2,1-f]purine-2,4(3H,8H)-dione
FORMUL      L90    C20 H21 N7 O2

RESIDUE   L92     57
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C3   H2
CONECT      N1     3 C2   C13  C10
CONECT      C13    3 N1   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 N1   C11  H10
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C14
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C19  N2
CONECT      C19    3 C17  C26  O3
CONECT      C26    4 C19 H261 H262 H263
CONECT      O3     2 C19  C18
CONECT      C18    3 O3   N2   C20
CONECT      N2     2 C17  C18
CONECT      C20    3 C18  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    L92             57
HETNAM     L92 (2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]
HETNAM   2 L92 PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID
FORMUL      L92    C26 H26 N2 O3

RESIDUE   L94     60
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C1  N111  N21
CONECT     N111    3 C11 H111 H11A
CONECT     N114    3 C14 H411 H41A
CONECT      C14    3 C4  N114  N24
CONECT      N21    3 C11  C31 H121
CONECT      N24    3 C14  C34 H424
CONECT      C31    4 N21  C41 H131 H13A
CONECT      C34    4 N24  C44 H434 H43A
CONECT      C41    4 C31  C51 H141 H14A
CONECT      C44    4 C34  C54 H444 H44A
CONECT      C51    4 C41  N61 H151 H15A
CONECT      C54    4 C44  N64 H454 H45A
CONECT      N61    4 C51  C71  C81 H161
CONECT      N64    4 C54  C74  C84 H464
CONECT      C71    4 N61 H171 H17A H17B
CONECT      C74    4 N64 H474 H47A H47B
CONECT      C81    4 N61 H181 H18A H18B
CONECT      C84    4 N64 H484 H48A H48B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1N111
CONECT     H411    1N114
CONECT     H11A    1N111
CONECT     H41A    1N114
CONECT     H121    1 N21
CONECT     H424    1 N24
CONECT     H131    1 C31
CONECT     H434    1 C34
CONECT     H13A    1 C31
CONECT     H43A    1 C34
CONECT     H141    1 C41
CONECT     H444    1 C44
CONECT     H14A    1 C41
CONECT     H44A    1 C44
CONECT     H151    1 C51
CONECT     H454    1 C54
CONECT     H15A    1 C51
CONECT     H45A    1 C54
CONECT     H161    1 N61
CONECT     H464    1 N64
CONECT     H171    1 C71
CONECT     H474    1 C74
CONECT     H17A    1 C71
CONECT     H47A    1 C74
CONECT     H17B    1 C71
CONECT     H47B    1 C74
CONECT     H181    1 C81
CONECT     H484    1 C84
CONECT     H18A    1 C81
CONECT     H48A    1 C84
CONECT     H18B    1 C81
CONECT     H48B    1 C84
END   
HET    L94             60
HETNAM     L94 N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]imini
HETNAM   2 L94 o}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-di
HETNAM   3 L94 aminium
FORMUL      L94    C18 H36 N6 4+

RESIDUE   L98     29
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2  H11A  H12
CONECT      C2     4 C1   C3   C13  H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   N9
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   H8
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT      HS     1 S
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H15    1 O15
END   
HET    L98             29
HETSYN     L98 2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID
HETNAM     L98 (2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYL
HETNAM   2 L98 PROPANOIC ACID
FORMUL      L98    C10 H13 N3 O2 S1

RESIDUE   L9G     47
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   N8
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N3   N9   C20
CONECT      N8     2 C2   N9
CONECT      N9     2 C7   N8
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  F18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  F19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      F18    1 C13
CONECT      F19    1 C15
CONECT      C20    3 C7   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C29
CONECT      C26    3 C22  N27  O28
CONECT      N27    3 C26 HN27 HN2A
CONECT      O28    1 C26
CONECT      C29    4 C25  H29 H29A H29B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    L9G             47
HETNAM     L9G 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a
HETNAM   2 L9G ]pyridin-3-yl}-4-methylbenzamide
FORMUL      L9G    C22 H18 F2 N4 O1

RESIDUE   L9L     49
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C19
CONECT      N1     3 C11  C12  HN1
CONECT      O1     1 C8
CONECT      S1     2 C9   C11
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C19
CONECT      N2     2 C10  C11
CONECT      C3     3 C2   C4   N4
CONECT      F3     1 C19
CONECT      N3     3 C7   HN3 HN3A
CONECT      C4     3 C3   C5   C21
CONECT      N4     3 C3   C8   HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C7     4 N3   C12  C20  H7
CONECT      C8     3 O1   N4   C21
CONECT      C9     3 S1   C6   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N1   S1   N2
CONECT      C12    4 N1   C7   H12 H12A
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C20
CONECT      C19    4 F1   F2   F3   C15
CONECT      C20    4 C7   C18  H20 H20A
CONECT      C21    4 C4   C8   H21 H21A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    L9L             49
HETNAM     L9L 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl
HETNAM   2 L9L }amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one
FORMUL      L9L    C21 H19 F3 N4 O1 S1

RESIDUE   L9M     49
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 N4   C9
CONECT      S1     2 C12  C19
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N5   C12
CONECT      C3     3 C2   C4   CL1
CONECT      N3     3 C10  HN3 HN3A
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 N1   C14  HN4
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 N2   C19
CONECT      C6     3 C1   C5   C8
CONECT      N6     3 C7   C12  HN6
CONECT      C7     4 N6   C10  H7   H7A
CONECT      C8     4 C6   C10  H8   H8A
CONECT      C9     3 N1   C15  C18
CONECT      C10    4 N3   C7   C8   H10
CONECT      C11    3 C13  C17  H11
CONECT      C12    3 S1   N2   N6
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 N4   C13  C15
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  C19
CONECT      C18    4 C9   H18 H18A H18B
CONECT      C19    3 S1   N5   C17
CONECT      CL1    4 C3   HL1 HL1A HL1B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HL1    1 CL1
CONECT     HL1A    1 CL1
CONECT     HL1B    1 CL1
END   
HET    L9M             49
HETNAM     L9M (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazo
HETNAM   2 L9M l-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
FORMUL      L9M    C20 H22 N6 S1

RESIDUE   L9N     46
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 N4   C9
CONECT      S1     2 C12  C18
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N5   C12
CONECT      C3     3 C2   C4   CL1
CONECT      N3     3 C10  HN3 HN3A
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 N1   C14  HN4
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 N2   C18
CONECT      C6     3 C1   C5   C8
CONECT      N6     3 C7   C12  HN6
CONECT      C7     4 N6   C10  H7   H7A
CONECT      C8     4 C6   C10  H8   H8A
CONECT      C9     3 N1   C15  H9
CONECT      C10    4 N3   C7   C8   H10
CONECT      C11    3 C13  C17  H11
CONECT      C12    3 S1   N2   N6
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 N4   C13  C15
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  C18
CONECT      C18    3 S1   N5   C17
CONECT      CL1    4 C3   HL1 HL1A HL1B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HL1    1 CL1
CONECT     HL1A    1 CL1
CONECT     HL1B    1 CL1
END   
HET    L9N             46
HETNAM     L9N (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3
HETNAM   2 L9N -(4-methylphenyl)propane-1,2-diamine
FORMUL      L9N    C19 H20 N6 S1

RESIDUE   L9Q    131
CONECT      N      3 C5   HN   HNA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   C11
CONECT      C4     4 C5   O4P  H4   H4A
CONECT      C5     4 N    C4   H5   H5A
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O1P    1 P
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      O2P    2 P   HO2P
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  C40  H39
CONECT      O3P    2 P    C1
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  H48 H48A H48B
CONECT      O4P    2 P    C4
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
xxCONECT     HO2P    1 O2P
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    L9Q            131
HETSYN     L9Q 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
HETNAM     L9Q (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-
HETNAM   2 L9Q [(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
FORMUL      L9Q    C41 H80 N1 O8 P1

RESIDUE   L9R    140
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C31
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   C11
CONECT      C4     4 C5   O4P  H4   H4A
CONECT      C5     4 N    C4   H5   H5A
CONECT      C6     4 N    H6   H6A  H6B
CONECT      C7     4 N    H7   H7A  H7B
CONECT      C8     4 N    H8   H8A  H8B
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      O1P    1 P
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      O2P    1 P
CONECT      C31    3 O2   O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  C40  H39
CONECT      O3P    2 P    C1
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  H48 H48A H48B
CONECT      O4P    2 P    C4
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
END   
HET    L9R            140
HETSYN     L9R 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine
HETNAM     L9R (2S)-3-(octadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro
HETNAM   2 L9R pyl 2-(trimethylammonio)ethyl phosphate
FORMUL      L9R    C44 H86 N1 O8 P1

RESIDUE   L9X     53
CONECT      C1     3 O11  O12  CA1
CONECT      N1     3 CA1  HN1  H23
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 CA2  CD1  HN2
CONECT      O2     1 C2
CONECT      C3     3 O31  O32  CA3
CONECT      N3     3 C2   CA3  HN3
CONECT      C1'    4 C2'  H1' H1'A H1'B
CONECT      N1'    3 C2'  C3'  C6'
CONECT      O1'    1 C3'
CONECT      O11    2 C1  HO11
CONECT      O12    1 C1
CONECT      C2'    4 C1'  N1'  H2' H2'A
CONECT      O2'    1 C6'
CONECT      C3'    3 N1'  O1'  C4'
CONECT      O31    1 C3
CONECT      O32    2 C3  HO32
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  SG2  H5'
CONECT      C6'    3 N1'  O2'  C5'
CONECT      CA1    4 C1   N1   CB1  H24
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    4 CA2  SG2  HB2 HB2A
CONECT      CD1    3 N2   OE1  CG1
CONECT      OE1    1 CD1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      SG2    2 C5'  CB2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     H1'B    1 C1'
CONECT     HO11    1 O11
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HO32    1 O32
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      H23    1 N1
CONECT      H24    1 CA1
END   
HET    L9X             53
HETNAM     L9X L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-
HETNAM   2 L9X yl]-L-cysteinylglycine
FORMUL      L9X    C16 H24 N4 O8 S1

RESIDUE    LA      1
END   
HET    LA               1
HETNAM     LA  LANTHANUM (III) ION
FORMUL      LA     La1 3+

RESIDUE   LA1     76
CONECT      O70    1 C69
CONECT      C69    3 O70  N71  C30
CONECT      N71    3 C69  C73  H71
CONECT      C73    4 N71 H731 H732 H733
CONECT      C30    4 C69  C49  N2   H30
CONECT      C49    4 C30  C52 H491 H492
CONECT      C52    3 C49  C59  C53
CONECT      C59    3 C52  C58  H59
CONECT      C58    3 C59  C61  C57
CONECT      C61    3 C58  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C63  C67  H65
CONECT      C67    3 C65  C57  H67
CONECT      C57    3 C58  C67  C55
CONECT      C55    3 C57  C53  H55
CONECT      C53    3 C52  C55  H53
CONECT      N2     3 C30  C3   C1
CONECT      C3     4 N2   C6   H31  H32
CONECT      C6     4 C3   C9  H61A  H62
CONECT      C9     3 C6   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C14  C1   H12
CONECT      C14    4 C12  C17 H141 H142
CONECT      C17    4 C14  C23  C19  H17
CONECT      C23    4 C17 H231 H232 H233
CONECT      C19    4 C17 H191 H192 H193
CONECT      C1     3 N2   C12  O32
CONECT      O32    1 C1
CONECT      C27    4 N11  C33 H271 H272
CONECT      C33    3 C27  C39  C34
CONECT      C39    3 C33  C38  H39
CONECT      C38    3 C39  C41  C37
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    3 C43  C47  H45
CONECT      C47    3 C45  C37  H47
CONECT      C37    3 C38  C47  N36
CONECT      N36    2 C37  C34
CONECT      C34    3 C33  N36  H34
CONECT      H71    1 N71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT      H30    1 C30
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H59    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H55    1 C55
CONECT      H53    1 C53
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H61A    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H34    1 C34
END   
HET    LA1             76
HETSYN     LA1 (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[
HETSYN   2 LA1 1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMID
HETSYN   3 LA1 E
HETNAM     LA1 (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1,
HETNAM   2 LA1 4-DIAZEPAN-1-YL]-N-METHYL-3-(2-NAPHTHYL)PROPANAMIDE
FORMUL      LA1    C33 H36 N4 O3

RESIDUE   LA2     49
CONECT      CB     4 CA   CG   HB   HBA
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 CB   C    N    HA
CONECT      O1     1 C1
CONECT      C1     3 O1   NZ   C2
CONECT      NZ     3 C1   CE   HNZ
CONECT      CE     4 NZ   CD   HE   HEA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   S6   C7   H6
CONECT      S6     2 C6   HS6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   S8   H8   H8A
CONECT      S8     2 C8   HS8
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HNZ    1 NZ
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HS6    1 S6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HS8    1 S8
CONECT      HXT    1 OXT
END   
HET    LA2             49
HETSYN     LA2 lipoyllysine
HETNAM     LA2 N~6~-[(6R)-6,8-disulfanyloctanoyl]-L-lysine
FORMUL      LA2    C14 H28 N2 O3 S2

RESIDUE   LA3     61
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   C8
CONECT      C6     3 C2   C3   H6
CONECT      C7     3 C3   C10  C11
CONECT      C8     4 C5   C17  H8   H8A
CONECT      C9     3 C12  C13  O15
CONECT      C10    3 C7   C13  H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C9   C11  H12
CONECT      C13    3 C9   C10  O14
CONECT      O14    2 C13  C16
CONECT      O15    2 C9   C16
CONECT      C16    4 O14  O15  H16 H16A
CONECT      C17    4 C8   C18  C19  H17
CONECT      C18    3 C17  O24  N25
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  O23 HN22
CONECT      O23    2 N22 HO23
CONECT      O24    1 C18
CONECT      N25    3 C18  C26 HN25
CONECT      C26    4 N25  C27  C28  H26
CONECT      C27    3 C26  C32  C33
CONECT      C28    4 C26  O29  C30  H28
CONECT      O29    2 C28 HO29
CONECT      C30    4 C28  C33  H30 H30A
CONECT      C31    3 C34  C35  H31
CONECT      C32    3 C27  C35  H32
CONECT      C33    3 C27  C30  C34
CONECT      C34    3 C31  C33  H34
CONECT      C35    3 C31  C32  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN22    1 N22
CONECT     HO23    1 O23
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    LA3             61
HETSYN     LA3 (R)-2-(4-(benzo[d][1,3]dioxol-5-yl)benzyl)-N4-hydroxy-N
HETSYN   2 LA3 1-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succina
HETSYN   3 LA3 mide
HETNAM     LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~
HETNAM   2 LA3 1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butaned
HETNAM   3 LA3 iamide
FORMUL      LA3    C27 H26 N2 O6

RESIDUE   LA6     39
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   PA
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C10    4 C8   H10 H10A H10B
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O3A    2 PA   PB
CONECT      O3B    1 PB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
xxCONECT     HO1B    1 O1B
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
END   
HET    LA6             39
HETNAM     LA6 (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge
HETNAM   2 LA6 n diphosphate
FORMUL      LA6    C10 H19 F1 O7 P2

RESIDUE   LA8     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N9   C3'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 O2'  C3'  C4'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C3'    4 C1'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    4 C2'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2A    1 O2A
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    LA8             42
HETSYN     LA8 L-ADP
HETNAM     LA8 L-ADENOSINE-5'-DIPHOSPHATE
FORMUL      LA8    C10 H15 N5 O10 P2

RESIDUE   LAA     18
CONECT      N      3 C    HN   HNA
CONECT      N1     3 CA   HN1 HN1A
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 N    CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   O1
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      O1     2 CB   HO1
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HN1A    1 N1
CONECT     HOD1    1 OD1
END   
HET    LAA             18
HETNAM     LAA (3R)-3-hydroxy-L-alpha-asparagine
FORMUL      LAA    C4 H8 N2 O4

RESIDUE   LAB     56
CONECT      O5     1 C18
CONECT      C18    3 O5   N1   S1
CONECT      N1     3 C18  C16  HN1
CONECT      C16    4 N1   C17  C15  H16
CONECT      C17    4 C16  S1  H171 H172
CONECT      S1     2 C18  C17
CONECT      C15    4 C16  O4   C14  O3
CONECT      O4     2 C15  HO4
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  O2   C12  H13
CONECT      O2     2 C13  C1
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  O3   C10  H11
CONECT      O3     2 C15  C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C20  C7   H8
CONECT      C20    4 C8  H201 H202 H203
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     3 C4   C19  C2
CONECT      C19    4 C3  H191 H192 H193
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      HN1    1 N1
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO4    1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H2     1 C2
END   
HET    LAB             56
HETNAM     LAB LATRUNCULIN B
FORMUL      LAB    C20 H29 N1 O5 S1

RESIDUE   LAC     12
CONECT      C1     3 C2   O1   OXT
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      OXT    2 C1   HXT
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    LAC             12
HETNAM     LAC LACTIC ACID
FORMUL      LAC    C3 H6 O3

RESIDUE   LAD     58
CONECT      N      3 CA   H2A  H1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB1
CONECT      CG     4 CB   CD   HG2  HG1
CONECT      CD     4 CG   CE   HD2  HD1
CONECT      CE     4 CD   NZ   HE2  HE1
CONECT      NZ     3 CE   HZ2  HZ1
CONECT      C      3 CA   O    O3A
CONECT      O      1 C
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H62  H61
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
CONECT      O1A    1 PA
CONECT      O2A    2 PA  H2AO
CONECT      O3A    2 C    PA
CONECT      H2A    1 N
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HG1    1 CG
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HZ2    1 NZ
CONECT      HZ1    1 NZ
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H62    1 N6
CONECT      H61    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
xxCONECT     H2AO    1 O2A
END   
HET    LAD             58
HETNAM     LAD ADENOSINE-5'-[LYSYL-PHOSPHATE]
FORMUL      LAD    C16 H26 N7 O8 P1

RESIDUE   LAE     36
CONECT      C1     4 C2   C5   N11  H11
CONECT      C2     3 C1   O3   O10
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   H41  H42
CONECT      C5     4 C1   C4   H51  H52
CONECT      O10    1 C2
CONECT      N11    3 C1   C13 H111
CONECT      C13    3 N11  C14  O35
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C18  O36
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C22    4 C19  C25 H221 H222
CONECT      C25    4 C22  C28 H251 H252
CONECT      C28    4 C25 H281 H282 H283
CONECT      O35    1 C13
CONECT      O36    1 C15
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LAE             36
HETSYN     LAE N-(3-OXO-OCTANAL-1-YL)-HOMOSERINE LACTONE
HETNAM     LAE 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
FORMUL      LAE    C12 H19 N1 O4

RESIDUE   LAF     16
CONECT      C4     3 C5   C3   O4
CONECT      C5     4 C4   F   H5C1 H5C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   OH1
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT      OH1    2 C1   H1
CONECT      F      1 C5
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 OH1
END   
HET    LAF             16
HETNAM     LAF 5-FLUOROLEVULINIC ACID
FORMUL      LAF    C5 H7 F1 O3

RESIDUE   LAG     67
CONECT      CA1    3 NA1  CA2  NA5
CONECT      NA1    2 CA1  OA7
CONECT      OA7    2 NA1  HA7
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2  H8
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3  H7
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4  CB1
CONECT      CA5    4 CA4  NA5  CA6  H1
CONECT      NA5    3 CA1  CA5  HA5
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  HA6
CONECT      CB1    4 OA4  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  OB4  HB4
CONECT      CB5    4 CB4  CB6  OB5  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB2    2 CB2  H6
CONECT      OB3    2 CB3  H5
CONECT      OB4    2 CB4  CD1
CONECT      OB5    2 CB1  CB5
CONECT      OB6    2 CB6  HB6
CONECT      CD1    4 OB4  CD2  OD5  HD1
CONECT      CD2    4 CD1  CD3  OD2  HD2
CONECT      CD3    4 CD2  CD4  OD3  HD3
CONECT      CD4    4 CD3  CD5  OD4  HD4
CONECT      CD5    4 CD4  CD6  OD5  HD5
CONECT      CD6    4 CD5  OD6 HD61 HD62
CONECT      OD2    2 CD2  H4
CONECT      OD3    2 CD3  H3
CONECT      OD4    2 CD4  H2
CONECT      OD5    2 CD1  CD5
CONECT      OD6    2 CD6  HD6
CONECT      HA7    1 OA7
CONECT      HA2    1 CA2
CONECT      H8     1 OA2
CONECT      HA3    1 CA3
CONECT      H7     1 OA3
CONECT      HA4    1 CA4
CONECT      H1     1 CA5
CONECT      HA5    1 NA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA6    1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      H6     1 OB2
CONECT      H5     1 OB3
CONECT      HB6    1 OB6
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      H4     1 OD2
CONECT      H3     1 OD3
CONECT      H2     1 OD4
CONECT      HD6    1 OD6
END   
HET    LAG             67
HETSYN     LAG MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM
HETNAM     LAG MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6
HETNAM   2 LAG -HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME
FORMUL      LAG    C18 H32 N2 O15

RESIDUE   LAI     20
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C4   H2   H2A
CONECT      C4     4 C2   C6   O14  H4
CONECT      C6     4 C4   C8   O16  H6
CONECT      C8     4 C6   C10  O18  H8
CONECT      C10    3 C8   O20  H10
CONECT      O14    2 C4  HO14
CONECT      O16    2 C6  HO16
CONECT      O18    2 C8  HO18
CONECT      O20    1 C10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     HO14    1 O14
CONECT     HO16    1 O16
CONECT     HO18    1 O18
END   
HET    LAI             20
HETNAM     LAI L-arabinose
FORMUL      LAI    C5 H10 O5

RESIDUE   LAK     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H7
CONECT      O1     2 C1   C6'
CONECT      O2     2 C2   H8
CONECT      O3     2 C3   H9
CONECT      O4     2 C4   H10
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H11
CONECT      C1'    4 C2'  O1'  O5'  H12
CONECT      C2'    4 C1'  C3'  O2'  H13
CONECT      C3'    4 C2'  C4'  O3'  H14
CONECT      C4'    4 C3'  C5'  O4'  H15
CONECT      C5'    4 C4'  C6'  O5'  H16
CONECT      C6'    4 O1   C5'  H17  H18
CONECT      O1'    2 C1'  H19
CONECT      O2'    2 C2'  H20
CONECT      O3'    2 C3'  H21
CONECT      O4'    2 C4'  H22
CONECT      O5'    2 C1'  C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 O2
CONECT      H9     1 O3
CONECT      H10    1 O4
CONECT      H11    1 O6
CONECT      H12    1 C1'
CONECT      H13    1 C2'
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C6'
CONECT      H18    1 C6'
CONECT      H19    1 O1'
CONECT      H20    1 O2'
CONECT      H21    1 O3'
CONECT      H22    1 O4'
END   
HET    LAK             45
HETSYN     LAK ALLOLACTOSE
HETNAM     LAK BETA-D-GALACTOPYRANOSYL-1-6-BETA-D-GLUCOPYRANOSE
FORMUL      LAK    C12 H22 O11

RESIDUE   LAL     19
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      N      3 CA   CH1  CH2
CONECT      CA     4 CB   C    N    HA
CONECT      CH1    4 N   HH11 HH12 HH13
CONECT      CH2    4 N   HH21 HH22 HH23
CONECT      OXT    2 C    HXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    LAL             19
HETNAM     LAL N,N-DIMETHYL-L-ALANINE
FORMUL      LAL    C5 H11 N1 O2

RESIDUE   LAM     78
CONECT      C1     4 C2   O5   S3A  H11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   C5   H41
CONECT      O4     2 C4  HO41
CONECT      C5     4 C4   O5   C6   H51
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6  HO61
CONECT      C1A    4 C2A  O1A  O5A H1A1
CONECT      C2A    4 C1A  C3A  O2A H2A1
CONECT      C3A    4 C2A  C4A  S3A H3A1
CONECT      C4A    4 C3A  C5A  O4A H4A1
CONECT      C5A    4 C4A  C6A  O5A H5A1
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C3B
CONECT      O2A    2 C2A HA21
CONECT      O4A    2 C4A HA41
CONECT      S3A    2 C1   C3A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HA61
CONECT      C1B    4 C2B  O1B  O5B H1B1
CONECT      C2B    4 C1B  C3B  O2B H2B1
CONECT      C3B    4 O1A  C2B  C4B H3B1
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  O5B H5B1
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C1'
CONECT      O2B    2 C2B HB21
CONECT      O4B    2 C4B HB41
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HB61
CONECT      C1'    3 O1B  C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6' H5'1
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N4'    3 C4'  O'5  O'6
CONECT      O'5    1 N4'
CONECT      O'6    1 N4'
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT     HO41    1 O4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO61    1 O6
CONECT     H1A1    1 C1A
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     H4A1    1 C4A
CONECT     H5A1    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HA21    1 O2A
CONECT     HA41    1 O4A
CONECT     HA61    1 O6A
CONECT     H1B1    1 C1B
CONECT     H2B1    1 C2B
CONECT     H3B1    1 C3B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HB21    1 O2B
CONECT     HB41    1 O4B
CONECT     HB61    1 O6B
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
END   
HET    LAM             78
HETSYN     LAM 4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
HETNAM     LAM 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-
HETNAM   2 LAM BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE
FORMUL      LAM    C24 H35 N1 O17 S1

RESIDUE   LAN     81
CONECT      C6     3 C5   C24  C7
CONECT      C5     4 C6   C4  H5C1 H5C2
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      C3     4 C4   C25  C1   H3
CONECT      C25    4 C3   C26  C27  C28
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25  O29  C30  H28
CONECT      O29    2 C28  H29
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C1  H311 H312
CONECT      C1     4 C3   C31  C2   C24
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C24    3 C6   C1   C23
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C10 H221 H222
CONECT      C10    4 C22  C11  C7   C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C7     4 C6   C10  C8   C9
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C9     4 C7   C21 H9C1 H9C2
CONECT      C21    4 C9   C12 H211 H212
CONECT      C12    4 C10  C21  C13  H12
CONECT      C13    4 C12  C20  C14  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C19  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 O29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    LAN             81
HETNAM     LAN LANOSTEROL
FORMUL      LAN    C30 H50 O1

RESIDUE   LAP     72
CONECT      O1     2 C1   C13
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 O1   C14 H131 H132
CONECT      C14    4 C13  C15  O3   H14
CONECT      C15    4 C14  O4  H151 H152
CONECT      C16    4 C17  O6  H161 H162
CONECT      C17    4 C16  N8  H171 H172
CONECT      C18    4 N8  H181 H182 H183
CONECT      C19    4 N8  H191 H192 H193
CONECT      C20    4 N8  H201 H202 H203
CONECT      O3     2 C14  HO3
CONECT      O4     2 C15  P9
CONECT      O5     1 P9
CONECT      O6     2 C16  P9
CONECT      O7     2 P9   HO7
CONECT      N8     4 C17  C18  C19  C20
CONECT      P9     4 O4   O5   O6   O7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
xxCONECT      HO7    1 O7
END   
HET    LAP             72
HETSYN     LAP L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL
HETNAM     LAP [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONAT
HETNAM   2 LAP E-OXY)-ETHYL]-TRIMETHYLAMMONIUM
FORMUL      LAP    C20 H43 N1 O7 P1 1+

RESIDUE   LAQ     60
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    1 P
CONECT      O3P    2 P    C10
CONECT      C10    3 O3P  C11  O10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  S15  C16  H15
CONECT      S15    2 C15  S17
CONECT      S17    2 S15  C17
CONECT      C17    4 S17  C16 H171 H172
CONECT      C16    4 C15  C17 H161 H162
CONECT      O10    1 C10
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO2P    1 O2P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    LAQ             60
HETSYN     LAQ LIPOYL-AMP
HETNAM     LAQ 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(H
HETNAM   2 LAQ YDROXY)PHOSPHORYL]ADENOSINE
FORMUL      LAQ    C18 H26 N5 O8 P1 S2

RESIDUE   LAR     60
CONECT      S1     2 C19  C20
CONECT      N1     3 C18  C20  HN1
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      O3     2 C13  C17
CONECT      O4     2 C17  HO4
CONECT      O5     1 C20
CONECT      C1     3 O1   O2   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   C21
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    4 C9   C11  C22 H101
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O3   C12  C14 H131
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 O2   C14  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 O3   O4   C16  C18
CONECT      C18    4 N1   C17  C19 H181
CONECT      C19    4 S1   C18 H191 H192
CONECT      C20    3 S1   N1   O5
CONECT      C21    4 C3  H211 H212 H213
CONECT      C22    4 C10 H221 H222 H223
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LAR             60
HETSYN     LAR 4-(17-HYDROXY-5,12-DIMETHYL-3-OXO-2,16-DIOXABICYCLO[13.
HETSYN   2 LAR 3.1]NONADECA-4,8,10-TRIEN-17-YL)-2-THIAZOLIDINONE
HETNAM     LAR LATRUNCULIN A
FORMUL      LAR    C22 H31 N1 O5 S1

RESIDUE   LAS     49
CONECT      C18    3 O19  C9   S1
CONECT      O19    1 C18
CONECT      C9     4 C18  C10  N8   C3
CONECT      C10    4 C9   C11  O17  H10
CONECT      C11    4 C10  C16  C12  H11
CONECT      C16    4 C11  H16 H16A H16B
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O17    2 C10 HO17
CONECT      N8     3 C9   C6   HN8
CONECT      C6     3 N8   O7   C5
CONECT      O7     1 C6
CONECT      C5     4 C6   C20  C3   H5
CONECT      C20    4 C5   H20 H20A H20B
CONECT      C3     4 C9   C5   O2   H3
CONECT      O2     2 C3   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO17    1 O17
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      S1     2 C18 C111
CONECT     C111    4 S1  C121 H181  H19
CONECT     C121    4C111  C13  N2  H201
CONECT      C13    3C121  O5   O6
CONECT      O5     1 C13
CONECT      O6     2 C13  H21
CONECT      N2     3C121  C14  H22
CONECT      C14    3 N2   C15  O71
CONECT      C15    4 C14  H23  H24  H25
CONECT      O71    1 C14
CONECT     H181    1C111
CONECT      H19    1C111
CONECT     H201    1C121
CONECT      H21    1 O6
CONECT      H22    1 N2
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C15
END   
HET    LAS             49
HETSYN     LAS LACTACYSTIN
HETNAM     LAS N-acetyl-S-({(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-m
HETNAM   2 LAS ethylpropyl]-4-methyl-5-oxopyrrolidin-2-yl}carbonyl)cys
HETNAM   3 LAS teine
FORMUL      LAS    C15 H24 N2 O7 S1

RESIDUE   LAT     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    LAT             45
HETNAM     LAT BETA-LACTOSE
FORMUL      LAT    C12 H22 O11

RESIDUE   LAU     38
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    LAU             38
HETNAM     LAU DODECANOIC ACID
FORMUL      LAU    C12 H24 O2

RESIDUE   LAV     39
CONECT      C      4 N1   CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C1
CONECT      C1     3 O    C3   OXT
CONECT      N1     3 C    C3   HN1
CONECT      C2     4 C3   CG1  CG2  H2
CONECT      C3     4 C1   N1   C2   H3
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CG1    4 C2   HG1 HG1A HG1B
CONECT      CG2    4 C2   HG2 HG2A HG2B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      OXT    2 C1   HXT
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    LAV             39
HETNAM     LAV N-[(2S)-2-amino-4-methylpentyl]-L-valine
FORMUL      LAV    C11 H24 N2 O2

RESIDUE   LAX     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    LAX             56
HETSYN     LAX DIHOMO-GAMMA-LINOLENIC ACID
HETNAM     LAX EICOSA-8,11,14-TRIENOIC ACID
FORMUL      LAX    C20 H34 O2

RESIDUE   LAZ     23
CONECT      O7     1 C7
CONECT      C7     3 O7   N8   C6
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10 H9C1 H9C2
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   CL3  C2
CONECT      CL3    1 C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H8     1 N8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    LAZ             23
HETSYN     LAZ 4-CHLORO-N-(2-HYDROXYETHYL)BENZAMIDE
HETNAM     LAZ N-(2-AMINOETHYL)-P-CHLOROBENZAMIDE
FORMUL      LAZ    C9 H10 Cl1 N1 O2

RESIDUE   LB2     45
CONECT      O1D    2 C1D HO1D
CONECT      C1D    4 O1D  C2D  O5D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      O5D    2 C1D  C5D
CONECT      C5D    4 O5D  C6D  C4D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D HO4D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      O3D    2 C3D  C1E
CONECT      C1E    4 O3D  C2E  O5E  H1E
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C4E HO4E
CONECT      O5E    2 C1E  C5E
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O6E    2 C6E HO6E
CONECT     HO1D    1 O1D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H4D    1 C4D
CONECT     HO4D    1 O4D
CONECT      H3D    1 C3D
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO6E    1 O6E
END   
HET    LB2             45
HETSYN     LB2 Laminaribiose
HETNAM     LB2 3-O-beta-D-glucopyranosyl-beta-D-glucopyranose
FORMUL      LB2    C12 H22 O11

RESIDUE   LBF     87
CONECT      O6     2 C24  H1
CONECT      C24    3 O6   O5   C23
CONECT      O5     1 C24
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C33  C21
CONECT      C33    4 C22  H3   H4   H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C32  C19  H8
CONECT      C32    4 C20  H9   H10  H11
CONECT      C19    4 C20  O4   C18  H12
CONECT      O4     2 C19  H13
CONECT      C18    4 C19  C31  C17  H14
CONECT      C31    4 C18  H15  H16  H17
CONECT      C17    3 C18  O3   C16
CONECT      O3     1 C17
CONECT      C16    4 C17  C30  C15  H18
CONECT      C30    4 C16  H19  H20  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C29  C13
CONECT      C29    4 C14  H23  H24  H25
CONECT      C13    3 C14  C12  H26
CONECT      C12    3 C13  C11  H27
CONECT      C11    4 C12  C10  H28  H29
CONECT      C10    4 C11  C28  C9   H30
CONECT      C28    4 C10  H31  H32  H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C26  C7
CONECT      C26    4 C8   C27  H35  H36
CONECT      C27    4 C26  H37  H38  H39
CONECT      C7     3 C8   C6   H40
CONECT      C6     3 C7   C5   H41
CONECT      C5     4 C6   O2   C4   H42
CONECT      O2     2 C5   C1
CONECT      C4     4 C5   C25  C3   H43
CONECT      C25    4 C4   H44  H45  H46
CONECT      C3     3 C4   C2   H47
CONECT      C2     3 C3   C1   H49
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      H1     1 O6
CONECT      H2     1 C23
CONECT      H3     1 C33
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C19
CONECT      H13    1 O4
CONECT      H14    1 C18
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C16
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C15
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C13
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C9
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C7
CONECT      H41    1 C6
CONECT      H42    1 C5
CONECT      H43    1 C4
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C3
CONECT      H49    1 C2
END   
HET    LBF             87
HETNAM     LBF Leptomycin B
FORMUL      LBF    C33 H48 O6

RESIDUE   LBP     37
CONECT      N      3 CA   HN   HNA
CONECT      P      4 NS   OP1  OP2  OP3
CONECT      S      4 CD   CG   NS   OS
CONECT      C1     3 O1   CA   O1T
CONECT      O1     2 C1   HO1
CONECT      CA     4 N    C1   CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 S    CE   HD   HDA
CONECT      CE     4 CD   CF   HE   HEA
CONECT      CF     4 CE   C18  HF   HFA
CONECT      CG     4 S    CB   HG   HGA
CONECT      NS     2 P    S
CONECT      OS     1 S
CONECT      C18    4 CF   H18 H18A H18B
CONECT      O1T    1 C1
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    LBP             37
HETNAM     LBP (2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butano
HETNAM   2 LBP ic acid
FORMUL      LBP    C8 H19 N2 O6 P1 S1

RESIDUE   LBS     45
CONECT      O6     2 C6   H1
CONECT      C6     4 O6   C5   H2   H3
CONECT      C5     4 C6   O5   C4   H4
CONECT      O5     2 C5   C2
CONECT      C2     4 O5   C1   O2   C3
CONECT      C1     4 C2   O1   H5   H6
CONECT      O1     2 C1   H7
CONECT      O2     2 C2   C6'
CONECT      C6'    4 O2   C5'  H8   H9
CONECT      C5'    4 C6'  O5'  C4'  H10
CONECT      O5'    2 C5'  C2'
CONECT      C2'    4 O5'  O2'  C1'  C3'
CONECT      O2'    2 C2'  H11
CONECT      C1'    4 C2'  O1'  H12  H13
CONECT      O1'    2 C1'  H14
CONECT      C3'    4 C2'  O3'  C4'  H15
CONECT      O3'    2 C3'  H16
CONECT      C4'    4 C5'  C3'  O4'  H17
CONECT      O4'    2 C4'  H18
CONECT      C3     4 C2   O3   C4   H19
CONECT      O3     2 C3   H20
CONECT      C4     4 C5   C3   O4   H21
CONECT      O4     2 C4   H22
CONECT      H1     1 O6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C5
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 O1
CONECT      H8     1 C6'
CONECT      H9     1 C6'
CONECT      H10    1 C5'
CONECT      H11    1 O2'
CONECT      H12    1 C1'
CONECT      H13    1 C1'
CONECT      H14    1 O1'
CONECT      H15    1 C3'
CONECT      H16    1 O3'
CONECT      H17    1 C4'
CONECT      H18    1 O4'
CONECT      H19    1 C3
CONECT      H20    1 O3
CONECT      H21    1 C4
CONECT      H22    1 O4
END   
HET    LBS             45
HETNAM     LBS 6-O-beta-D-fructofuranosyl-beta-D-fructofuranose
FORMUL      LBS    C12 H22 O11

RESIDUE   LBT     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  HD
CONECT      O2'    2 C2'  HE
CONECT      O3'    2 C3'  HF
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HD     1 O1'
CONECT      HE     1 O2'
CONECT      HF     1 O3'
CONECT      H6'    1 O6'
END   
HET    LBT             45
HETNAM     LBT ALPHA-LACTOSE
FORMUL      LBT    C12 H22 O11

RESIDUE   LBV     80
CONECT      C1A    3 C2A  N_A  O_A
CONECT      C1B    3 C2B  CHB  N_B
CONECT      O1B    1 CGB
CONECT      C1C    3 C2C  CHC  N_C
CONECT      O1C    2 CGC HO1C
CONECT      C1D    3 C2D  CHD  N_D
CONECT      C2A    4 C1A  C3A  CMA  H2A
CONECT      C2B    3 C1B  C3B  CMB
CONECT      O2B    2 CGB HO2B
CONECT      C2C    3 C1C  C3C  CAC
CONECT      O2C    1 CGC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  N_A
CONECT      C4B    3 C3B  CHC  N_B
CONECT      C4C    3 C3C  CHD  N_C
CONECT      C4D    3 C3D  N_D  O_D
CONECT      CAA    3 C3A  CBA HAA1
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      CGB    3 O1B  O2B  CBB
CONECT      CGC    3 O1C  O2C  CBC
CONECT      CHB    3 C1B  C4A HHB1
CONECT      CHC    3 C1C  C4B HHC1
CONECT      CHD    3 C1D  C4C HHD1
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      N_A    3 C1A  C4A  HAD
CONECT      O_A    1 C1A
CONECT      N_B    3 C1B  C4B  HAE
CONECT      N_C    3 C1C  C4C  HAF
CONECT      N_D    3 C1D  C4D  HAG
CONECT      O_D    1 C4D
CONECT     HO1C    1 O1C
CONECT      H2A    1 C2A
CONECT     HO2B    1 O2B
CONECT     HAA1    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HHB1    1 CHB
CONECT     HHC1    1 CHC
CONECT     HHD1    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAD    1 N_A
CONECT      HAE    1 N_B
CONECT      HAF    1 N_C
CONECT      HAG    1 N_D
END   
HET    LBV             80
HETSYN     LBV 2(R),3(E)- PHYTOCHROMOBILIN
HETNAM     LBV 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methy
HETNAM   2 LBV l-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyr
HETNAM   3 LBV rol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4
HETNAM   4 LBV -methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-
HETNAM   5 LBV methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      LBV    C33 H37 N4 O6 1+

RESIDUE   LBW     80
CONECT      C1A    3 C2A  N_A  O_A
CONECT      C1B    3 C2B  CHB  N_B
CONECT      O1B    1 CGB
CONECT      C1C    3 C2C  CHC  N_C
CONECT      O1C    2 CGC HO1C
CONECT      C1D    3 C2D  CHD  N_D
CONECT      C2A    4 C1A  C3A  CMA  H2A
CONECT      C2B    3 C1B  C3B  CMB
CONECT      O2B    2 CGB HO2B
CONECT      C2C    3 C1C  C3C  CAC
CONECT      O2C    1 CGC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 C3A  CHB  N_A
CONECT      C4B    3 C3B  CHC  N_B
CONECT      C4C    3 C3C  CHD  N_C
CONECT      C4D    3 C3D  N_D  O_D
CONECT      CAA    3 C3A  CBA HAA1
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      CGB    3 O1B  O2B  CBB
CONECT      CGC    3 O1C  O2C  CBC
CONECT      CHB    3 C1B  C4A HHB1
CONECT      CHC    3 C1C  C4B HHC1
CONECT      CHD    3 C1D  C4C HHD1
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      N_A    3 C1A  C4A  HAD
CONECT      O_A    1 C1A
CONECT      N_B    3 C1B  C4B  HAE
CONECT      N_C    3 C1C  C4C  HAF
CONECT      N_D    3 C1D  C4D  HAG
CONECT      O_D    1 C4D
CONECT     HO2B    1 O2B
CONECT      H2A    1 C2A
CONECT     HO1C    1 O1C
CONECT     HAA1    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HHB1    1 CHB
CONECT     HHC1    1 CHC
CONECT     HHD1    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAD    1 N_A
CONECT      HAE    1 N_B
CONECT      HAF    1 N_C
CONECT      HAG    1 N_D
END   
HET    LBW             80
HETNAM     LBW 3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-p
HETNAM   2 LBW yrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-met
HETNAM   3 LBW hyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-et
HETNAM   4 LBW hylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]
HETNAM   5 LBW methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
FORMUL      LBW    C33 H37 N4 O6 1+

RESIDUE   LBY     39
CONECT      C1     4 CT   H11  H12  H13
CONECT      CT     4 C1   C2   C3   O2
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      O2     2 CT   CZ
CONECT      CZ     3 O2   O1   NZ
CONECT      O1     1 CZ
CONECT      NZ     3 CZ   CE   HZ1
CONECT      CE     4 NZ   CD   HE2  HE3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HZ1    1 NZ
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    LBY             39
HETNAM     LBY N~6~-(tert-butoxycarbonyl)-L-lysine
FORMUL      LBY    C11 H22 N2 O4

RESIDUE    LC     35
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    LC              35
HETNAM     LC  L-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      LC     C9 H14 N3 O8 P1

RESIDUE   LC0     57
CONECT      C4     3 C6   C15  H4
CONECT      C5     3 C7   C15  H5
CONECT      C6     3 C4   C16  H6
CONECT      C7     3 C5   C16  H7
CONECT      C8     3 C17  C18  H8
CONECT      C10    3 C20  N25  H10
CONECT      C13    4 C15  O32  H13 H13A
CONECT      C15    3 C4   C5   C13
CONECT      C17    3 C8   C14  N25
CONECT      C20    3 C10  C18  O32
CONECT      C21    3 C11  C19  N28
CONECT      C22    3 C23  N24  N26
CONECT      C1     4 N29  H1   H1A  H1B
CONECT      C2     4 O30  H2   H2A  H2B
CONECT      C3     4 O31  H3   H3A  H3B
CONECT      C9     3 C19  N27  H9
CONECT      C11    3 C21  N26  H11
CONECT      C12    3 C19  N29  H12
CONECT      C14    4 C17  O33  H14 H14A
CONECT      C16    3 C6   C7   O30
CONECT      C18    3 C8   C20  O31
CONECT      C19    3 C21  C9   C12
CONECT      C23    3 C22  N28  O33
CONECT      N24    3 C22 HN24 HN2A
CONECT      N25    2 C10  C17
CONECT      N26    2 C22  C11
CONECT      N27    2 C9   N29
CONECT      N28    2 C21  C23
CONECT      N29    3 C1   C12  N27
CONECT      O30    2 C2   C16
CONECT      O31    2 C3   C18
CONECT      O32    2 C13  C20
CONECT      O33    2 C14  C23
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    LC0             57
HETNAM     LC0 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}meth
HETNAM   2 LC0 oxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine
FORMUL      LC0    C23 H24 N6 O4

RESIDUE   LC1     26
CONECT      CAH    3 SAI  CAP  HAH
CONECT      SAI    2 CAH  CAR
CONECT      CAR    3 SAI  NAQ  HAR
CONECT      NAQ    2 CAR  CAP
CONECT      CAP    3 CAH  NAQ  CAO
CONECT      CAO    3 CAP  NAN  NAG
CONECT      NAN    3 CAO  CAM HNAN
CONECT      CAM    3 NAN  CAL  CAF
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CAD  HAK
CONECT      CAD    3 CAK  SAC  CAE
CONECT      SAC    4 CAD  OAA  OAJ  NAB
CONECT      OAA    1 SAC
CONECT      OAJ    1 SAC
CONECT      NAB    3 SAC HNAB HNAA
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAM  CAE  NAG
CONECT      NAG    2 CAO  CAF
CONECT      HAH    1 CAH
CONECT      HAR    1 CAR
CONECT     HNAN    1 NAN
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAE    1 CAE
END   
HET    LC1             26
HETNAM     LC1 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide
FORMUL      LC1    C10 H8 N4 O2 S2

RESIDUE   LC2     66
CONECT      C1     3 O1   O2   C12
CONECT      N1     3 C16  C23  HN1
CONECT      O1     2 C1   C8
CONECT      C2     3 C3   C31  H2
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   C13
CONECT      O3     2 C30  HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C6   HO4
CONECT      C5     3 C4   C6   H5
CONECT      O5     1 C10
CONECT      C6     4 O4   C5   C7   H6
CONECT      O6     1 C16
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     1 C17
CONECT      C8     4 O1   C7   C9   H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 O5   C9   C12
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    4 C1   C10  C15  C23
CONECT      C13    4 C3   H13 H13A H13B
CONECT      C14    4 C27  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C16    3 N1   O6   C17
CONECT      C17    3 O7   C16  C18
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C23    4 N1   C12  C26  H23
CONECT      C26    3 C23  C27  H26
CONECT      C27    3 C14  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 O3   C29  C31  H30
CONECT      C31    4 C2   C30  H31 H31A
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    LC2             66
HETSYN     LC2 Lankacidin C
HETNAM     LC2 N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1
HETNAM   2 LC2 ,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]n
HETNAM   3 LC2 onadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide
FORMUL      LC2    C25 H33 N1 O7

RESIDUE   LC3     57
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   H1
CONECT      C3     3 C1   C6   H2
CONECT      C4     3 C1   O7   O8
CONECT      C5     3 C2   C9   H3
CONECT      C6     3 C3   C9   H4
CONECT      O7     1 C4
CONECT      O8     2 C4   H5
CONECT      C9     3 C5   C6   C12
CONECT      C10    3 C11  C15  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C9   C11  N13
CONECT      N13    3 C12  C14  N16
CONECT      C14    3 N13  C15  C18
CONECT      C15    3 C10  C14  H8
CONECT      N16    2 N13  C17
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 C14  C17  C20
CONECT      C19    3 C17  O24  O25
CONECT      C20    4 C18  C21  H9   H10
CONECT      C21    4 C20  C22  H11  H12
CONECT      C22    4 C21  O23  H13  H14
CONECT      O23    2 C22  C26
CONECT      O24    1 C19
CONECT      O25    2 C19  H15
CONECT      C26    3 O23  C27  C31
CONECT      C27    3 C26  C28  H16
CONECT      C28    3 C27  C29  H17
CONECT      C29    3 C28  C30  H18
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C26  C30  C35
CONECT      C32    3 C30  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C35  H21
CONECT      C35    3 C31  C34  H22
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 O8
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C15
CONECT      H9     1 C20
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C21
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 O25
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C29
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C35
END   
HET    LC3             57
HETNAM     LC3 7-(4-carboxyphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyr
HETNAM   2 LC3 azolo[1,5-a]pyridine-2-carboxylic acid
FORMUL      LC3    C28 H22 N2 O5

RESIDUE   LC4     45
CONECT      O1     1 C2
CONECT      C2     3 O1   O17  C3
CONECT      O17    2 C2  HO17
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C18  H7   H7A
CONECT      C18    4 C7   C19  H18 H18A
CONECT      C19    4 C18  C8   H19 H19A
CONECT      C8     4 C19  C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13  C16
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N12  N15  H16
CONECT     HO17    1 O17
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    LC4             45
HETNAM     LC4 12-(1H-imidazol-1-yl)dodecanoic acid
FORMUL      LC4    C15 H26 N2 O2

RESIDUE   LC6    109
CONECT      C1     3 C4   C5   H1
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C8   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C1   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C2   C19  H7
CONECT      C8     3 C3   C20  H8
CONECT      C9     3 C6   C19  H9
CONECT      C10    3 C11  C21  H10
CONECT      C11    3 C10  C22  H11
CONECT      C12    3 C16  C25  H12
CONECT      C13    3 C6   C27  H13
CONECT      C14    3 C4   C28  H14
CONECT      C15    3 C5   C28  H15
CONECT      C16    3 C12  C29  H16
CONECT      C17    3 C22  C23  H17
CONECT      C18    3 C26  C29  H18
CONECT      C19    3 C7   C9   C20
CONECT      C20    3 C8   C19  C27
CONECT      C21    3 C10  C23  C35
CONECT      C22    3 C11  C17  C36
CONECT      C23    3 C17  C21  C38
CONECT      C24    3 C30  C31  C41
CONECT      C25    3 C12  C26  N50
CONECT      C26    3 C18  C25  N53
CONECT      C27    3 C13  C20  O61
CONECT      C28    3 C14  C15  S62
CONECT      C29    3 C16  C18  S63
CONECT      C30    3 C24  C32  N49
CONECT      C31    3 C24  C37  N48
CONECT      C32    3 C30  C33  H19
CONECT      C33    3 C32  C34  H20
CONECT      C34    3 C33  C35  H21
CONECT      C35    3 C21  C34  N49
CONECT      C36    3 C22  N51  O55
CONECT      C37    3 C31  O56  O60
CONECT      C38    4 C23  H22  H23  H24
CONECT      C39    4 N52  H25  H26  H27
CONECT      C40    4 N52  H28  H29  H30
CONECT      C41    4 C24  C42  H31  H32
CONECT      C42    4 C41  C45  H33  H34
CONECT      C43    4 C44  C47  H35  H36
CONECT      C44    4 C43  N52  H37  H38
CONECT      C45    4 C42  O61  H39  H40
CONECT      C46    4 C47  S62  H41  H42
CONECT      C47    4 C43  C46  N50  H43
CONECT      N48    2 C31  N49
CONECT      N49    3 C30  C35  N48
CONECT      N50    3 C25  C47  H44
CONECT      N51    3 C36  S63  H45
CONECT      N52    3 C39  C40  C44
CONECT      N53    3 C26  O54  O57
CONECT      O54    1 N53
CONECT      O55    1 C36
CONECT      O56    2 C37  H47
CONECT      O57    1 N53
CONECT      O58    1 S63
CONECT      O59    1 S63
CONECT      O60    1 C37
CONECT      O61    2 C27  C45
CONECT      S62    2 C28  C46
CONECT      S63    4 C29  N51  O58  O59
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C32
CONECT      H20    1 C33
CONECT      H21    1 C34
CONECT      H22    1 C38
CONECT      H23    1 C38
CONECT      H24    1 C38
CONECT      H25    1 C39
CONECT      H26    1 C39
CONECT      H27    1 C39
CONECT      H28    1 C40
CONECT      H29    1 C40
CONECT      H30    1 C40
CONECT      H31    1 C41
CONECT      H32    1 C41
CONECT      H33    1 C42
CONECT      H34    1 C42
CONECT      H35    1 C43
CONECT      H36    1 C43
CONECT      H37    1 C44
CONECT      H38    1 C44
CONECT      H39    1 C45
CONECT      H40    1 C45
CONECT      H41    1 C46
CONECT      H42    1 C46
CONECT      H43    1 C47
CONECT      H44    1 N50
CONECT      H45    1 N51
CONECT      H47    1 O56
END   
HET    LC6            109
HETNAM     LC6 7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)bu
HETNAM   2 LC6 tan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-met
HETNAM   3 LC6 hylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5
HETNAM   4 LC6 -a]pyridine-2-carboxylic acid
FORMUL      LC6    C47 H46 N6 O8 S2

RESIDUE   LCA     38
CONECT      P      4 O1P  O5'  O2P  OXT
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N6   N1
CONECT      C2'    4 C3'  C1'  O2' H2'1
CONECT      N6     3 C6   H61  H62
CONECT      C4'    4 C5'  C3'  C6'  O4'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2     3 N1   N3   H2
CONECT      N1     2 C6   C2
CONECT      O4'    2 C4'  C1'
CONECT      O2P    1 P
CONECT      N3     2 C4   C2
CONECT      O3'    2 C3'  HB
CONECT      OXT    2 P    HA
CONECT      O2'    2 C6'  C2'
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT     H2'1    1 C2'
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HB     1 O3'
CONECT      HA     1 OXT
END   
HET    LCA             38
HETNAM     LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYC
HETNAM   2 LCA LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCA    C11 H14 N5 O7 P1

RESIDUE   LCC     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  H3T
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      P      4 O5'  O1P  O2P  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      OXT    2 P    HXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT      H3T    1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
xxCONECT      H1P    1 O1P
xxCONECT      HXT    1 OXT
END   
HET    LCC             39
HETNAM     LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D
HETNAM   2 LCC IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCC    C11 H16 N3 O8 P1

RESIDUE   LCE     23
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      OAD    2 CAN  H8
CONECT      OAE    1 CAN
CONECT      OAF    1 CAU
CONECT     CLAG    1 CAT
CONECT     CLAH    1 CAT
CONECT      OAK    2 CAA  CAP
CONECT      SAM    2 CAP  CAQ
CONECT      CAN    3 OAD  OAE  CAR
CONECT      CAP    4 OAK  SAM  CAR  HAP
CONECT      CAQ    4 SAM  CAS  CAT  HAQ
CONECT      CAR    4 CAN  CAP  CAS  HAR
CONECT      CAS    4 CAQ  CAR  CAU  HAS
CONECT      CAT    4CLAG CLAH  CAQ  CAU
CONECT      CAU    3 OAF  CAS  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      H8     1 OAD
END   
HET    LCE             23
HETSYN     LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-6-oxo-2-thiabicycl
HETSYN   2 LCE o[3.2.0]heptane-4-carboxylic acid
HETNAM     LCE (1S,3S,4S,5S)-7,7-dichloro-3-methoxy-2-thiabicyclo[3.2.
HETNAM   2 LCE 0]heptan-6-one-4-carboxylic acid
FORMUL      LCE    C8 H8 Cl2 O4 S1

RESIDUE   LCF     49
CONECT      C1     3 C7   N    C8
CONECT      C2     4 C3   N    H21 H22A
CONECT      C3     4 C2   C4   C10  C11
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C1   C6   C18
CONECT      N      3 C1   C2   C5
CONECT      C8     4 C1   C9   H81  H82
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      C10    4 C3  H101 H102 H103
CONECT      C11    4 C3  H111 H112 H113
CONECT      C12    3 C6   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C7   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CL1
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      CL1    1 C21
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO1    1 O1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    LCF             49
HETSYN     LCF LICOFELONE
HETNAM     LCF [6-(4-CHLOROPHENYL)-2,2-DIMETHYL-7-PHENYL-2,3-DIHYDRO-1
HETNAM   2 LCF H-PYRROLIZIN-5-YL]ACETIC ACID
FORMUL      LCF    C23 H22 Cl1 N1 O2

RESIDUE   LCG     39
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   O6   N1
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O6     1 C6
CONECT      C4'    4 C5'  C3'  C6'  O4'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2     3 N1   N2   N3
CONECT      N1     3 C6   C2   H1
CONECT      O4'    2 C4'  C1'
CONECT      OP2    2 P   HOP2
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C4   C2
CONECT      O2'    2 C6'  C2'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H3'    1 C3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H1     1 N1
xxCONECT     HOP2    1 OP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    LCG             39
HETNAM     LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYC
HETNAM   2 LCG LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCG    C11 H14 N5 O8 P1

RESIDUE   LCH     39
CONECT      O5'    2 C5'  P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H41  H42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3'  HA
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      P      4 O5'  O1P  O2P  OXT
CONECT      O1P    1 P
CONECT      O2P    2 P    HO1
CONECT      OXT    2 P    HXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT      HA     1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
xxCONECT      HXT    1 OXT
xxCONECT      HO1    1 O2P
END   
HET    LCH             39
HETNAM     LCH [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-D
HETNAM   2 LCH IOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      LCH    C11 H16 N3 O8 P1

RESIDUE   LCK     34
CONECT      OXT    2 C    H17
CONECT      O2     1 C4
CONECT      C4     3 O2   O1   C3
CONECT      O1     2 C4   H18
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     3 C3   C1   NZ
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      NZ     2 C2   CE
CONECT      CE     4 NZ   CD   HE   HEA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H17    1 OXT
CONECT      H18    1 O1
END   
HET    LCK             34
HETNAM     LCK (Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine
FORMUL      LCK    C10 H18 N2 O4

RESIDUE   LCL     32
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4   H4   H5
CONECT      O4     2 C4   H6
CONECT      C5     4 C3   O5   C6   H7
CONECT      O5     2 C5   H8
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   N9   C10
CONECT      N9     3 C9   O9A  O9B
CONECT      O9A    1 N9
CONECT      O9B    1 N9
CONECT      C10    3 C9   C11  H13
CONECT      C11    3 C6   C10  H14
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C5
CONECT      H8     1 O5
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H13    1 C10
CONECT      H14    1 C11
END   
HET    LCL             32
HETSYN     LCL L-Chloramphenicol
HETNAM     LCL 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)
HETNAM   2 LCL propan-2-yl]acetamide
FORMUL      LCL    C11 H12 Cl2 N2 O5

RESIDUE   LCM     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O26
CONECT      C3     3 C2   C4   O25
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   O9
CONECT      N8     3 C7   C10  HN8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O17
CONECT      C16    3 C15  C18  C22
CONECT      O17    1 C15
CONECT      C18    3 C16  C19  O23
CONECT      C19    3 C18  C20  O24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      O23    2 C18 HO23
CONECT      O24    2 C19 HO24
CONECT      O25    2 C3  HO25
CONECT      O26    2 C2  HO26
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO25    1 O25
CONECT     HO26    1 O26
END   
HET    LCM             46
HETSYN     LCM 4-LICAM
HETNAM     LCM N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide)
FORMUL      LCM    C18 H20 N2 O6

RESIDUE   LCN     21
CONECT      C1     3 C2   O5   H1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    LCN             21
HETNAM     LCN 1,5-anhydro-D-arabino-hex-1-enitol
FORMUL      LCN    C6 H10 O5

RESIDUE   LCO      4
CONECT      CL     3 O1   O2   O3
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      O3     1 CL
END   
HET    LCO              4
HETNAM     LCO CHLORATE ION
FORMUL      LCO    Cl1 O3 1-

RESIDUE   LCP      5
CONECT      CL     4 O1   O2   O3   O4
CONECT      O1     1 CL
CONECT      O2     1 CL
CONECT      O3     1 CL
CONECT      O4     1 CL
END   
HET    LCP              5
HETNAM     LCP PERCHLORATE ION
FORMUL      LCP    Cl1 O4 1-

RESIDUE   LCS     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      2 C4A  CA
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    LCS             36
HETNAM     LCS [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-yl
HETNAM   2 LCS idene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosp
HETNAM   3 LCS hate
FORMUL      LCS    C11 H14 N3 O7 P1

RESIDUE   LCX     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX   HZ
CONECT      CX     3 NZ   OX1  OX2
CONECT      OX1    2 CX   HX1
CONECT      OX2    1 CX
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HX1    1 OX1
END   
HET    LCX             28
HETSYN     LCX (5R)-5-AMINO-6-HYDROXYHEXYLCARBAMIC ACID
HETNAM     LCX CARBOXYLATED LYSINE
FORMUL      LCX    C7 H16 N2 O3

RESIDUE   LCY     15
CONECT      C1     4 C2   C4   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   C5
CONECT      C4     3 C1   N1   O1
CONECT      O1     1 C4
CONECT      C5     4 N1   H5   H5A  H5B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
END   
HET    LCY             15
HETNAM     LCY 1-methylpyrrolidine-2,5-dione
FORMUL      LCY    C5 H7 N1 O2

RESIDUE   LCZ     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    LCZ             21
HETNAM     LCZ (2S)-2-amino-4-methylpentanal
FORMUL      LCZ    C6 H13 N1 O1

RESIDUE   LD1     39
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C2   C9  HN10
CONECT      O11    1 C9
CONECT      C12    3 C4   C13  N17
CONECT      C13    4 C12  S14  C21  H13
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  N16  N18
CONECT      N16    3 C15  N17  C20
CONECT      N17    2 C12  N16
CONECT      N18    2 C15  N19
CONECT      N19    2 N18  C20
CONECT      C20    3 N16  N19  H20
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    LD1             39
HETNAM     LD1 6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadi
HETNAM   2 LD1 azin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
FORMUL      LD1    C18 H13 N5 O2 S1

RESIDUE   LD2     41
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   N10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C2   C9  HN10
CONECT      O11    1 C9
CONECT      C12    3 C4   C13  N17
CONECT      C13    4 C12  C21  H13 H13A
CONECT      S14    2 C15 HS14
CONECT      C15    3 S14  N16  N18
CONECT      N16    3 C15  N17  C20
CONECT      N17    2 C12  N16
CONECT      N18    2 C15  N19
CONECT      N19    2 N18  C20
CONECT      C20    3 N16  N19  H20
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HS14    1 S14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    LD2             41
HETSYN     LD2 6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenyle
HETSYN   2 LD2 thanimidoyl]-2H-1,4-benzooxazin-3(4H)-one
HETNAM     LD2 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)et
HETNAM   2 LD2 hanimidoyl]-2H-1,4-benzoxazin-3(4H)-one
FORMUL      LD2    C18 H15 N5 O2 S1

RESIDUE   LDA     47
CONECT      N1     4 O1   CM1  CM2  C1
CONECT      O1     1 N1
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    LDA             47
HETNAM     LDA LAURYL DIMETHYLAMINE-N-OXIDE
FORMUL      LDA    C14 H31 N1 O1

RESIDUE   LDC     29
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N2
CONECT      N3     2 C2   C3
CONECT      C3     3 N3   N4   C4
CONECT      N4     3 C3  HN41 HN42
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N2   H5
CONECT      N2     3 C2   C5   C8
CONECT      C8     4 N2   C9   O4   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O3   C11  H10
CONECT      O3     2 C10  HO3
CONECT      C11    4 C10  O4   C12  H11
CONECT      O4     2 C8   C11
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO3    1 O3
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
END   
HET    LDC             29
HETSYN     LDC L-2'-DEOXYCYTIDINE
HETNAM     LDC 4-AMINO-1-(2-DEOXY-BETA-L-ERYTHRO-PENTOFURANOSYL)PYRIMI
HETNAM   2 LDC DIN-2(1H)-ONE
FORMUL      LDC    C9 H13 N3 O4

RESIDUE   LDE     41
CONECT      C1     4 C2   CG   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 C1   N1   P3   H2
CONECT      P3     4 C2   C4   O31  O32
CONECT      C4     4 P3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   CG1  H7   H7A
CONECT      CD     3 OE1  OE2  CG1
CONECT      CG     4 C1   CD1  CD2  HG
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CG1    4 C7   CD   HG1 HG1A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HG     1 CG
xxCONECT     HO31    1 O31
CONECT     HO61    1 O61
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT     HOE2    1 OE2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
END   
HET    LDE             41
HETSYN     LDE L-LEU-D-GLU PHOSPHINATE PSEUDODIPEPTIDE
HETNAM     LDE (2R)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp
HETNAM   2 LDE horyl]methyl}pentanedioic acid
FORMUL      LDE    C11 H22 N1 O6 P1

RESIDUE   LDH     30
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   CH   HNZ
CONECT      CH     4 NZ   C1   HH1  HH2
CONECT      C1     4 CH   H11  H12  H13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HNZ    1 NZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HXT    1 OXT
END   
HET    LDH             30
HETNAM     LDH N~6~-ETHYL-L-LYSINE
FORMUL      LDH    C8 H18 N2 O2

RESIDUE   LDM     57
CONECT      N1     4 O1   C1   CM1  CM2
CONECT      O1     1 N1
CONECT      C1     4 N1   C2  H1C1 H1C2
CONECT      C3     4 C2   N2  H3C1 H3C2
CONECT      C4     3 C5   N2   O2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      N2     3 C3   C4   H2
CONECT      C14    4 C15  C13 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O2     1 C4
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C13    4 C12  C14 H131 H132
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H2     1 N2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    LDM             57
HETSYN     LDM [3-(DODECANOYLAMINO)PROPYL](HYDROXY)DIMETHYLAMMONIUM
HETNAM     LDM 3-LAURYLAMIDO-N,N'-DIMETHYLPROPYLAMINOXYDE
FORMUL      LDM    C17 H36 N2 O2

RESIDUE   LDN     53
CONECT      CAA    3 CAB  CAI  HAA
CONECT      CAB    3 CAA  CAJ  HAB
CONECT      CAC    3 CAD  NAR  HAC
CONECT      CAD    3 CAC  CAY  HAD
CONECT      CAE    3 CAG  CAV  HAE
CONECT      CAF    3 CAH  CAV  HAF
CONECT      CAG    3 CAE  CAX  HAG
CONECT      CAH    3 CAF  CAX  HAH
CONECT      CAI    3 CAA  CBA  HAI
CONECT      CAJ    3 CAB  CBB  HAJ
CONECT      CAK    3 NAS  CAW  HAK
CONECT      CAL    3 NAT  CAZ  HAL
CONECT      CAM    3 CAW  NBE  HAM
CONECT      CAN    4 CAP  NAU  HAN HANA
CONECT      CAO    4 CAQ  NAU  HAO HAOA
CONECT      CAP    4 CAN  NBD  HAP HAPA
CONECT      CAQ    4 CAO  NBD  HAQ HAQA
CONECT      NAR    2 CAC  CBA
CONECT      NAS    2 CAK  CBC
CONECT      NAT    2 CAL  NBE
CONECT      NAU    3 CAN  CAO HNAU
CONECT      CAV    3 CAE  CAF  CAW
CONECT      CAW    3 CAK  CAM  CAV
CONECT      CAX    3 CAG  CAH  NBD
CONECT      CAY    3 CAD  CAZ  CBB
CONECT      CAZ    3 CAL  CAY  CBC
CONECT      CBA    3 CAI  NAR  CBB
CONECT      CBB    3 CAJ  CAY  CBA
CONECT      CBC    3 NAS  CAZ  NBE
CONECT      NBD    3 CAP  CAQ  CAX
CONECT      NBE    3 CAM  NAT  CBC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAU    1 NAU
END   
HET    LDN             53
HETNAM     LDN 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3
HETNAM   2 LDN -yl]quinoline
FORMUL      LDN    C25 H22 N6

RESIDUE   LDO     23
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   OZ   HE1  HE2
CONECT      OZ     2 CE   HOZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HOZ    1 OZ
CONECT      HXT    1 OXT
END   
HET    LDO             23
HETNAM     LDO 6-HYDROXY-L-NORLEUCINE
FORMUL      LDO    C6 H13 N1 O3

RESIDUE   LDP     22
CONECT      C7     4 C1   C8   H71  H72
CONECT      C1     3 C7   C2   C6
CONECT      C4     3 C5   C3   O2
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HO1
CONECT      O2     2 C4   HO2
CONECT      C8     4 C7   N1   H81  H82
CONECT      N1     3 C8  HN11 HN12
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    LDP             22
HETSYN     LDP DOPAMINE
HETNAM     LDP L-DOPAMINE
FORMUL      LDP    C8 H11 N1 O2

RESIDUE   LDR     24
CONECT      OAA    1 CAK
CONECT      CAB    3 CAD  CAF  HAB
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAB  CAL  HAF
CONECT      CAG    3 CAC  CAM  HAG
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAI    3 CAE  CAO  HAI
CONECT      NAJ    3 CAK  CAL HNAJ
CONECT      CAK    3 OAA  NAJ  CAM
CONECT      CAL    3 CAF  NAJ  CAN
CONECT      CAM    3 CAG  CAK  CAO
CONECT      CAN    3 CAH  CAL  CAO
CONECT      CAO    3 CAI  CAM  CAN
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAJ    1 NAJ
END   
HET    LDR             24
HETNAM     LDR phenanthridin-6(5H)-one
FORMUL      LDR    C13 H9 N1 O1

RESIDUE   LDT     36
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C2   C7   O15
CONECT      C5     3 C2   C6   F9
CONECT      C6     3 C3   C5   H6
CONECT      C7     3 C3   C4   C11
CONECT      BR8    1 C25
CONECT      F9     1 C5
CONECT      C11    3 C7   S16  N17
CONECT      C13    4 N17  C24 H131 H132
CONECT      F14    1 C27
CONECT      O15    2 C4   C20
CONECT      S16    1 C11
CONECT      N17    3 C11  C13  H17
CONECT      C20    4 O15  C32 H201 H202
CONECT      C24    3 C13  C26  C27
CONECT      C25    3 BR8  C28  C29
CONECT      C26    3 C24  C29  H26
CONECT      C27    3 F14  C24  C28
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 C25  C26  H29
CONECT      C32    3 C20  O33  O34
CONECT      O33    2 C32  H33
CONECT      O34    1 C32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 N17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 O33
END   
HET    LDT             36
HETSYN     LDT [2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHEN
HETSYN   2 LDT OXY]-ACETIC ACID
HETNAM     LDT IDD594
FORMUL      LDT    C16 H12 Br1 F2 N1 O3 S1

RESIDUE   LDY     20
CONECT      C5     4 O5   C4   H5   H5A
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      O1     2 C1   HO1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO1    1 O1
END   
HET    LDY             20
HETNAM     LDY alpha-D-lyxopyranose
FORMUL      LDY    C5 H10 O5

RESIDUE   LDZ     75
CONECT      C4     3 C5   C3   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C1   H5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C7
CONECT      C7     4 C3   O8   H6   H7
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O31  N10
CONECT      O31    1 C9
CONECT      N10    3 C9   C11  H8
CONECT      C11    4 N10  C12  C30  H9
CONECT      C12    3 C11  O32  N13
CONECT      O32    1 C12
CONECT      C30    4 C11  C31  H34  H35
CONECT      C31    4 C30  C32  C33  H36
CONECT      C32    4 C31  H37  H38  H39
CONECT      C33    4 C31  H40  H41  H42
CONECT      N13    3 C12  C14  H10
CONECT      C14    4 N13  C15  C24  H11
CONECT      C15    3 C14  O34  N16
CONECT      O34    1 C15
CONECT      C24    4 C14  C25  H25  H26
CONECT      C25    4 C24  C26  C27  H27
CONECT      C26    4 C25  H28  H29  H30
CONECT      C27    4 C25  H31  H32  H33
CONECT      N16    3 C15  C17  H12
CONECT      C17    4 N16  C22  C18  H13
CONECT      C22    3 C17  O33  H23
CONECT      C18    4 C17  C19  H14  H15
CONECT      C19    4 C18  C20  C21  H16
CONECT      C20    4 C19  H17  H18  H19
CONECT      C21    4 C19  H20  H21  H22
CONECT      O33    1 C22
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 N10
CONECT      H9     1 C11
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C32
CONECT      H38    1 C32
CONECT      H39    1 C32
CONECT      H40    1 C33
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H10    1 N13
CONECT      H11    1 C14
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C25
CONECT      H28    1 C26
CONECT      H29    1 C26
CONECT      H30    1 C26
CONECT      H31    1 C27
CONECT      H32    1 C27
CONECT      H33    1 C27
CONECT      H12    1 N16
CONECT      H13    1 C17
CONECT      H23    1 C22
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C21
END   
HET    LDZ             75
HETNAM     LDZ N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-4-methyl-1-oxo
HETNAM   2 LDZ pentan-2-yl]-L-leucinamide
FORMUL      LDZ    C26 H41 N3 O5

RESIDUE   LE1     20
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   C9   C8   SG
CONECT      C9     4 CB   H9   H9A  H9B
CONECT      C8     4 CB   H8   H8A  H8B
CONECT      SG     2 CB   HSG
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HSG    1 SG
CONECT      HXT    1 OXT
END   
HET    LE1             20
HETSYN     LE1 L-LE1ICILLAMINE
HETNAM     LE1 3-sulfanyl-L-valine
FORMUL      LE1    C5 H11 N1 O2 S1

RESIDUE   LE2     22
CONECT      C      3 N    S    H10
CONECT      N      3 C    C1   H11
CONECT      S      1 C
CONECT      C1     4 N    C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C
CONECT      H11    1 N
END   
HET    LE2             22
HETSYN     LE2 Phenylethyl isothiocyanate, bound form; N-(2-phenylethy
HETSYN   2 LE2 l)thiocarbamyl group
HETNAM     LE2 N-(2-phenylethyl)thioformamide
FORMUL      LE2    C9 H11 N1 S1

RESIDUE   LE3     23
CONECT      C      3 N    S    H12
CONECT      N      3 C    C1   H13
CONECT      S      1 C
CONECT      C1     4 N    C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   S5   H4   H4A
CONECT      S5     3 C4   O5A  C5B
CONECT      O5A    1 S5
CONECT      C5B    4 S5   H5B H5BA H5BB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     H5BB    1 C5B
CONECT      H12    1 C
CONECT      H13    1 N
END   
HET    LE3             23
HETSYN     LE3 L-Sulforaphane, bound form
HETNAM     LE3 N-{4-[(R)-methylsulfinyl]butyl}thioformamide
FORMUL      LE3    C6 H13 N1 O1 S2

RESIDUE   LEA     17
CONECT      C2     3 O2   C3   O1
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    LEA             17
HETSYN     LEA VALERIC ACID
HETNAM     LEA PENTANOIC ACID
FORMUL      LEA    C5 H10 O2

RESIDUE   LEC     42
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C1'
CONECT      C1'    3 O1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N1'  C5'
CONECT      N1'    3 C4'  O2'  O1'
CONECT      O2'    1 N1'
CONECT      O1'    1 N1'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    LEC             42
HETNAM     LEC N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(
HETNAM   2 LEC 4-nitrophenoxy)oxan-3-yl]ethanamide
FORMUL      LEC    C14 H18 N2 O8

RESIDUE   LED     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    3 CG   OE   HD2
CONECT      OE     1 CD2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    LED             21
HETNAM     LED (4R)-5-OXO-L-LEUCINE
FORMUL      LED    C6 H11 N1 O3

RESIDUE   LEE     55
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   CB1  C7   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  C1
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 CA1  O1   N2
CONECT      O1     1 C7
CONECT      N2     3 C7   CA2  H3
CONECT      CA2    4 N2   C8   HA2  HA3
CONECT      C8     3 CA2  O2  OXT1
CONECT      O2     1 C8
CONECT     OXT1    2 C8  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT      HA3    1 CA2
CONECT     HXT1    1OXT1
END   
HET    LEE             55
HETNAM     LEE L-gamma-glutamyl-S-hexyl-L-cysteinylglycine
FORMUL      LEE    C16 H29 N3 O6 S1

RESIDUE   LEF     22
CONECT      CD1    4 CG   F1  HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD1  CD2  CB   HG
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   N    C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      F1     1 CD1
CONECT      OXT    2 C    HXT
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    LEF             22
HETNAM     LEF (4S)-5-FLUORO-L-LEUCINE
FORMUL      LEF    C6 H12 F1 N1 O2

RESIDUE   LEG     36
CONECT      C27    4 C24 H271 H272 H273
CONECT      C24    4 C27  C21 H241 H242
CONECT      C21    4 C24  C18 H211 H212
CONECT      C18    4 C21  C15 H181 H182
CONECT      C15    4 C18  C14 H151 H152
CONECT      C14    4 C15  C1  H141 H142
CONECT      C1     3 C14  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C11
CONECT      C11    3 C4   O13  C12
CONECT      O13    1 C11
CONECT      C12    3 C11  C33  H12
CONECT      C33    3 C12 H331 H332
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    LEG             36
HETNAM     LEG 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE
FORMUL      LEG    C15 H20 O1

RESIDUE   LEH     64
CONECT      O3     1 C7
CONECT      C7     3 O3   N1   C8
CONECT      N1     3 C7   C6   HN1
CONECT      C6     4 N1   C5   C1   H6
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   C2   H4
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      C2     4 C4   H2   H2A  H2B
CONECT      C1     3 C6   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N2   H18 H18A
CONECT      N2     3 C18  C20  C19
CONECT      C20    3 N2   C21  H20
CONECT      C21    3 C20  N3   H21
CONECT      N3     2 C21  C19
CONECT      C19    3 N2   N3   H19
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 C19
END   
HET    LEH             64
HETNAM     LEH N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine
FORMUL      LEH    C21 H37 N3 O3

RESIDUE   LEI     20
CONECT      N      3 CA   HN   HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C8   C9   SG
CONECT      C8     4 CB   H8   H8A  H8B
CONECT      C9     4 CB   H9   H9A  H9B
CONECT      SG     2 CB   HSG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HSG    1 SG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    LEI             20
HETSYN     LEI D-PENICILLAMINE
HETNAM     LEI 3-sulfanyl-D-valine
FORMUL      LEI    C5 H11 N1 O2 S1

RESIDUE   LEM     24
CONECT      O      1 C
CONECT      C      3 O    CZ   CA
CONECT      CZ     4 C    HZ   HZA  HZB
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HZB    1 CZ
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
END   
HET    LEM             24
HETSYN     LEM Deoxy-methyl-leucine
HETNAM     LEM (3S)-3-amino-5-methylhexan-2-one
FORMUL      LEM    C7 H15 N1 O1

RESIDUE   LEN     19
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LEN             19
HETNAM     LEN 3-METHYLBUTAN-1-AMINE
FORMUL      LEN    C5 H13 N1

RESIDUE   LEO     27
CONECT      C2     4 C6   C7   H21  H22
CONECT      C3     4 C5   C7   C8   O14
CONECT      C4     4 C5   C6   H41  H42
CONECT      C5     4 C3   C4   H51  H52
CONECT      C6     4 C2   C4   C17  H6
CONECT      C7     4 C2   C3   O14  H7
CONECT      C8     4 C3   H81  H82  H83
CONECT      O14    2 C3   C7
CONECT      C17    3 C6   C21  C22
CONECT      C21    3 C17 H211 H212
CONECT      C22    4 C17 H221 H222 H223
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LEO             27
HETNAM     LEO D-LIMONENE 1,2-EPOXIDE
FORMUL      LEO    C10 H16 O1

RESIDUE   LEP     28
CONECT      C      3 N    O    CA
CONECT      N      3 C    HN   HNA
CONECT      O      1 C
CONECT      P      4 N1   O1   O2   O3
CONECT      N1     3 P    CA   HN1
CONECT      O1     2 P    HO1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      CA     4 C    N1   CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN1    1 N1
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    LEP             28
HETSYN     LEP P-Leu-NH2
HETNAM     LEP N~2~-phosphono-L-leucinamide
FORMUL      LEP    C6 H15 N2 O4 P1

RESIDUE   LET     52
CONECT      O7     1 C8
CONECT      O4     2 C11  H4
CONECT      C11    3 O4   O3   C10
CONECT      O3     1 C11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     3 O7   C9   C7
CONECT      C7     4 C8   O6  H7C1 H7C2
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4  H5C1 H5C2
CONECT      C4     3 C5   C3   NZ
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H4     1 O4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H1     1 O1
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    LET             52
HETSYN     LET 2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-P
HETSYN   2 LET ROPYLIDENEAMINO]-HEXANOIC ACID
HETNAM     LET (Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PRO
HETNAM   2 LET PYLIDENE}-L-LYSINE
FORMUL      LET    C16 H26 N2 O8

RESIDUE   LEU     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    LEU             22
HETNAM     LEU LEUCINE
FORMUL      LEU    C6 H13 N1 O2

RESIDUE   LEW     45
CONECT      C18    3 C17  C13  C9
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C18  C10  C8
CONECT      C8     3 C9   C7   N3
CONECT      C7     3 C8   N1   H7
CONECT      N3     2 C8   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C7   N2   C1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    LEW             45
HETNAM     LEW 1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-tria
HETNAM   2 LEW zole
FORMUL      LEW    C18 H19 N3 O5

RESIDUE   LEX     25
CONECT      C      3 O    CA   CAC
CONECT      N      3 CA   HN   H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CAC    4 C    HAC  OXT HACA
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HAC    1 CAC
CONECT      OXT    2 CAC  HXT
CONECT     HACA    1 CAC
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    LEX             25
HETNAM     LEX (3S)-3-amino-1-hydroxy-5-methylhexan-2-one
FORMUL      LEX    C7 H15 N1 O2

RESIDUE   LF0     57
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   N1   C17
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   C16
CONECT      C6     3 C1   C5   C13
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   C10  H2
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C7   C11  H3
CONECT      C13    3 C6   C14  H4
CONECT      C14    3 C13  C15  H5
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C5   C15  H7
CONECT      C17    4 C3   H8   H9   H10
CONECT      C18    4 C2   C19  O22  H11
CONECT      C19    3 C18  O20  O21
CONECT      O20    2 C19  H12
CONECT      O21    1 C19
CONECT      O22    2 C18  C23
CONECT      C23    4 O22  C24  C25  C26
CONECT      C24    4 C23  H13  H14  H15
CONECT      C25    4 C23  H16  H17  H18
CONECT      C26    4 C23  H19  H20  H21
CONECT      O27    2 C10  C4
CONECT      C4     4 O27  C20  H22  H23
CONECT      C20    4 C4   C21  H24  H25
CONECT      C21    4 C11  C20  H26  H27
CONECT      H1     1 C8
CONECT      H2     1 C9
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C14
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 O20
CONECT      H13    1 C24
CONECT      H14    1 C24
CONECT      H15    1 C24
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C26
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C4
CONECT      H23    1 C4
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
END   
HET    LF0             57
HETNAM     LF0 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-meth
HETNAM   2 LF0 ylquinolin-3-yl]ethanoic acid
FORMUL      LF0    C25 H27 N1 O4

RESIDUE   LF2     49
CONECT      C1     3 C2   C6   BR1
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   N16
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C13    3 C3   C14  C27
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  N16  C33
CONECT      N16    2 C4   C15
CONECT      BR1    1 C1
CONECT      C18    4 C14  C19  O20  H4
CONECT      C19    3 C18  O25  O26
CONECT      O20    2 C18  C21
CONECT      C21    4 O20  C22  C23  C24
CONECT      C22    4 C21  H5   H6   H7
CONECT      C23    4 C21  H8   H9   H10
CONECT      C24    4 C21  H11  H12  H13
CONECT      O25    1 C19
CONECT      O26    2 C19  H14
CONECT      C27    3 C13  C28  C32
CONECT      C28    3 C27  C29  H15
CONECT      C29    3 C28  C30  H16
CONECT      C30    3 C29  C31  CL1
CONECT      C31    3 C30  C32  H17
CONECT      C32    3 C27  C31  H18
CONECT      C33    4 C15  H19  H20  H21
CONECT      CL1    1 C30
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C18
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 O26
CONECT      H15    1 C28
CONECT      H16    1 C29
CONECT      H17    1 C31
CONECT      H18    1 C32
CONECT      H19    1 C33
CONECT      H20    1 C33
CONECT      H21    1 C33
END   
HET    LF2             49
HETNAM     LF2 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]
HETNAM   2 LF2 (tert-butoxy)ethanoic acid
FORMUL      LF2    C22 H21 Br1 Cl1 N1 O3

RESIDUE   LF7     47
CONECT      O20    1 C14
CONECT      C14    3 O20  N15  C13
CONECT      N15    3 C14  C19  C16
CONECT      C19    4 N15  C18  H1   H2
CONECT      C18    4 C19  C17  H3   H4
CONECT      C17    4 C18  C16  H5   H6
CONECT      C16    4 N15  C17  C20  H7
CONECT      C20    2 C16  N2
CONECT      N2     1 C20
CONECT      C13    4 C14  N12  H10  H11
CONECT      N12    3 C13  C7   H12
CONECT      C7     4 N12  C8   C9   C6
CONECT      C8     4 C7   C1   H14  H15
CONECT      C1     4 C8   C2   C21  H16
CONECT      C2     4 C1   C10  H17  H18
CONECT      C10    4 C2   C9   C5   H19
CONECT      C9     4 C7   C10  H20  H21
CONECT      C5     4 C10  C3   H22  H23
CONECT      C21    4 C1   C3   H24  H25
CONECT      C3     4 C5   C21  O4   C6
CONECT      O4     2 C3   H26
CONECT      C6     4 C7   C3   H27  H28
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C16
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 N12
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C1
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C10
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 O4
CONECT      H27    1 C6
CONECT      H28    1 C6
END   
HET    LF7             47
HETSYN     LF7 Vildagliptin
HETNAM     LF7 (2S)-1-{N-[(1R,3S,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~
HETNAM   2 LF7 ]dec-1-yl]glycyl}pyrrolidine-2-carbonitrile
FORMUL      LF7    C17 H25 N3 O2

RESIDUE   LFA     62
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    LFA             62
HETSYN     LFA LIPID FRAGMENT
HETNAM     LFA EICOSANE
FORMUL      LFA    C20 H42

RESIDUE   LFC     24
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O5     2 C5   HO5
CONECT     HO1B    1 O1B
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO5    1 O5
END   
HET    LFC             24
HETNAM     LFC 6-DEOXY-L-GALACTONIC ACID
FORMUL      LFC    C6 H12 O6

RESIDUE   LFN     31
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      C10    3 N1   C4A  N10
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C9A    3 C5A  C9   N10
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   H9
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10 H1'1 H1'2 H1'3
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    LFN             31
HETSYN     LFN 7,8,10-TRIMETHYLBENZO[G]PTERIDINE-2,4(3H,10H)-DIONE
HETNAM     LFN LUMIFLAVIN
FORMUL      LFN    C13 H12 N4 O2

RESIDUE   LFR     24
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C2   C5
CONECT      O6     2 C6   H6
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT      H6     1 O6
END   
HET    LFR             24
HETNAM     LFR BETA-L-FRUCTO-FURANOSE
FORMUL      LFR    C6 H12 O6

RESIDUE   LFX     46
CONECT      C      3 O    O03  C17
CONECT      F      1 C11
CONECT      N      3 C07  C08  C16
CONECT      O      1 C
CONECT      C01    4 N01  C07  H01 H01A
CONECT      N01    3 C01  C02  C04
CONECT      O01    2 C06  C09
CONECT      C02    4 N01  C08  H02 H02A
CONECT      N02    3 C03  C05  C12
CONECT      O02    1 C15
CONECT      C03    4 N02  C09  C14  H03
CONECT      O03    2 C   HO03
CONECT      C04    3 N01  C06  C11
CONECT      C05    3 N02  C06  C10
CONECT      C06    3 O01  C04  C05
CONECT      C07    4 N    C01  H07 H07A
CONECT      C08    4 N    C02  H08 H08A
CONECT      C09    4 O01  C03  H09 H09A
CONECT      C10    3 C05  C13  C15
CONECT      C11    3 F    C04  C13
CONECT      C12    3 N02  C17  H12
CONECT      C13    3 C10  C11  H13
CONECT      C14    4 C03  H14 H14A H14B
CONECT      C15    3 O02  C10  C17
CONECT      C16    4 N    H16 H16A H16B
CONECT      C17    3 C    C12  C15
CONECT     HO03    1 O03
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    LFX             46
HETSYN     LFX Levofloxacin
HETNAM     LFX (3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-ox
HETNAM   2 LFX o-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carb
HETNAM   3 LFX oxylic acid
FORMUL      LFX    C18 H20 F1 N3 O4

RESIDUE    LG     38
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    LG              38
HETNAM     LG  L-GUANOSINE-5'-MONOPHOSPHATE
FORMUL      LG     C10 H14 N5 O8 P1

RESIDUE   LG0     66
CONECT      C13    3 C12  N1   C8
CONECT      C18    3 C16  C22  H18
CONECT      C17    4 C16  C21  C23  C9
CONECT      C16    3 C18  C17  C14
CONECT      C15    4 O1   H15 H15A H15B
CONECT      C19    4 C20  C12  H19 H19A
CONECT      C20    4 C19  N5   H20 H20A
CONECT      C21    4 C17  C9   H21 H21A
CONECT      C22    3 C18  C7   H22
CONECT      C23    4 C17  N2   H23 H23A
CONECT      C11    4 C10  F1   F2   F3
CONECT      C12    3 C13  C19  C10
CONECT      C27    4 N2   C30  H27 H27A
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C13  C4   N6
CONECT      N6     2 N1   C10
CONECT      N5     3 C20  C7   C8
CONECT      C7     3 C22  N5   C44
CONECT      C44    3 C7   C14  H44
CONECT      C14    3 C16  C44  H14
CONECT      C8     3 C13  N5   O3
CONECT      C10    3 C11  C12  N6
CONECT      O3     1 C8
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      O1     2 C15  C1
CONECT      C9     4 C17  C21  H9   H9A
CONECT      N2     3 C23  C27  C25
CONECT      C25    4 N2   C29  H25 H25A
CONECT      C29    4 C25  C30  H29 H29A
CONECT      C30    4 C27  C29  H30 H30A
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H44    1 C44
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    LG0             66
HETNAM     LG0 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cycl
HETNAM   2 LG0 opropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyra
HETNAM   3 LG0 zolo[3,4-c]pyridin-7(4H)-one
FORMUL      LG0    C28 H29 F3 N4 O2

RESIDUE   LG1     43
CONECT      C05    3 C06  C04  H09
CONECT      C06    3 C05  C01  H10
CONECT      C01    3 C06  N14  C02
CONECT      N14    3 C01  C13  C33
CONECT      C13    3 N14  C18  C12
CONECT      C18    3 C13  C17  H26
CONECT      C17    3 C18  C16  C27
CONECT      C16    3 C17  C15  H28
CONECT      C15    3 C16  C19  C12
CONECT      C19    3 C15  C20  C24
CONECT      C20    3 C19  C21  H29
CONECT      C21    3 C20  F30  C22
CONECT      F30    1 C21
CONECT      C22    3 C21  C23  H31
CONECT      C23    3 C22  C24  H32
CONECT      C24    3 C19  C23  NP5
CONECT      NP5    3 C24  C11  C34
CONECT      C11    3 NP5  C02  C12
CONECT      C02    3 C01  C11  C03
CONECT      C03    3 C02  C04  H07
CONECT      C04    3 C05  C03  F08
CONECT      F08    1 C04
CONECT      C12    3 C13  C15  C11
CONECT      C34    4 NP5  H35  H36  H37
CONECT      C27    4 C17  H38  H39  H40
CONECT      C33    4 N14  H41  H42  H43
CONECT      H09    1 C05
CONECT      H10    1 C06
CONECT      H26    1 C18
CONECT      H28    1 C16
CONECT      H29    1 C20
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H07    1 C03
CONECT      H35    1 C34
CONECT      H36    1 C34
CONECT      H37    1 C34
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C33
END   
HET    LG1             43
HETNAM     LG1 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI
HETNAM   2 LG1 N-13-IUM
FORMUL      LG1    C22 H17 F2 N2 1+

RESIDUE   LG2     56
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C27
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   C23  C24
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C1   C9   C25  C26
CONECT      C11    4 C3   C12  C21  C22
CONECT      C12    3 C11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15 HC41
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C12  C16 HC71
CONECT      C18    3 C15  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO02
CONECT      C21    4 C11  C22 H211 H212
CONECT      C22    4 C11  C21 H221 H222
CONECT      C23    4 C7  H231 H232 H233
CONECT      C24    4 C7  H241 H242 H243
CONECT      C25    4 C10 H251 H252 H253
CONECT      C26    4 C10 H261 H262 H263
CONECT      C27    4 C4  H271 H272 H273
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC41    1 C14
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HO02    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    LG2             56
HETNAM     LG2 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALE
HETNAM   2 LG2 N-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID
FORMUL      LG2    C24 H29 N1 O2

RESIDUE   LG3     14
CONECT      C2     3 N3   N1   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      N7     3 C2  HN71 HN72
CONECT      N8     3 C4  HN81 HN82
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    LG3             14
HETNAM     LG3 PYRIMIDINE-2,4-DIAMINE
FORMUL      LG3    C4 H6 N4

RESIDUE   LG4     16
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     4 C3   H81  H82  H83
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    LG4             16
HETSYN     LG4 2-AMINO-5-PICOLINE
HETNAM     LG4 5-METHYLPYRIDIN-2-AMINE
FORMUL      LG4    C6 H8 N2

RESIDUE   LG5     18
CONECT      C1     3 C2   C6   H1
CONECT      C2     4 C1   N3   H21  H22
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   N8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 N3   H71  H72  H73
CONECT      N8     3 C5  HN81 HN82
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    LG5             18
HETSYN     LG5 1-METHYL-1-LAMBDA-5-PYRIDIN-3-YL-AMINE
HETNAM     LG5 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE
FORMUL      LG5    C6 H10 N2

RESIDUE   LG6     30
CONECT      C1     4 C2   O1   C3   H1
CONECT      O2A    1 C2
CONECT      C2     3 C1   O2A  O2B
CONECT      O2B    2 C2   H2B
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O5     2 C5   HO5
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O6     2 C6   P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2B    1 O2B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO5    1 O5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    LG6             30
HETNAM     LG6 L-GULURONIC ACID 6-PHOSPHATE
FORMUL      LG6    C6 H13 O10 P1

RESIDUE   LG7     36
CONECT      C13    3 C12  C14  H13
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  C21
CONECT      C15    3 C16  C22  C14
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C12
CONECT      C22    2 C15  N23
CONECT      C12    3 C13  C21  N9
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C6   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C10
CONECT      C6     4 C2   N5   C7   H6
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C12  C7   C10
CONECT      C10    3 N5   N9   O11
CONECT      O11    1 C10
CONECT      C14    3 C13  C15  H14
CONECT      N23    1 C22
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
END   
HET    LG7             36
HETNAM     LG7 4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,
HETNAM   2 LG7 2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE
FORMUL      LG7    C17 H13 N3 O3

RESIDUE   LG8     62
CONECT      CBD    4 CBB  CBF HBD1 HBD2
CONECT      CBB    4 CBD  NAW HBB1 HBB2
CONECT      NAW    3 CBB  CAV  CAX
CONECT      CAV    3 NAW  CAM  C6
CONECT      CAX    3 NAW  CAY  CAN
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CAP  HAZ
CONECT      CAP    3 CAZ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAX  CAO  CAM
CONECT      CAM    3 CAV  CAN  CAH
CONECT      CAH    3 CAM  CAE  CAG
CONECT      CAE    3 CAH  OAF  NAD
CONECT      OAF    1 CAE
CONECT      NAD    3 CAE  CAC  HAD
CONECT      CAC    3 NAD  OAB  CAG
CONECT      OAB    1 CAC
CONECT      CAG    3 CAH  CAC  CAL
CONECT      CAL    3 CAG  CAU  CAK
CONECT      CAU    3 CAL  NAT  HAU
CONECT      CAK    3 CAL  CAJ  CAS
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAQ  HAI
CONECT      CAQ    3 CAI  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAK  CAR  NAT
CONECT      NAT    3 CAU  CAS  CBA
CONECT      CBA    4 NAT HBA1 HBA2 HBA3
CONECT      CBF    4 CBD  CBG  C6   HBF
CONECT      CBG    4 CBF  NBH HBG1 HBG2
CONECT      NBH    3 CBG  CBI  CBJ
CONECT      C6     4 CAV  CBF H6C1 H6C2
CONECT      CBI    4 NBH HBI1 HBI2 HBI3
CONECT      CBJ    4 NBH HBJ1 HBJ2 HBJ3
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBF    1 CBF
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAD    1 NAD
CONECT      HAU    1 CAU
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBJ3    1 CBJ
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
END   
HET    LG8             62
HETNAM     LG8 3-(8-DIMETHYLAMINOMETHYL-6,7,8,9-TETRAHYDRO-PYRIDO[1,2-
HETNAM   2 LG8 A]INDOL-10-YL)-4-(1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-D
HETNAM   3 LG8 IONE
FORMUL      LG8    C28 H28 N4 O2 2+

RESIDUE   LG9     32
CONECT      O4     2 C9   H4
CONECT      C9     4 O4   C1  H91C H92C
CONECT      C1     4 C9   C5   C2   H1
CONECT      C5     4 C1   C4   N4   H5
CONECT      C4     4 C5   O1   C6   HA
CONECT      O1     2 C4   HB
CONECT      C6     4 C4   O2   C7   H6
CONECT      O2     2 C6   HC
CONECT      C7     4 C6   C8   N4   H7
CONECT      C8     4 C7   O3  H81C H82C
CONECT      O3     2 C8   H3
CONECT      N4     3 C5   C7   C3
CONECT      C3     4 N4   C2  H31C H32C
CONECT      C2     4 C1   C3   OXT  H2
CONECT      OXT    2 C2   HXT
CONECT      H4     1 O4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HA     1 C4
CONECT      HB     1 O1
CONECT      H6     1 C6
CONECT      HC     1 O2
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H3     1 O3
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HXT    1 OXT
END   
HET    LG9             32
HETSYN     LG9 CASUARINE ANALOGUE
HETNAM     LG9 (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H
HETNAM   2 LG9 -PYRROLIZINE-1,2,6-TRIOL
FORMUL      LG9    C9 H17 N1 O5

RESIDUE   LGA     12
CONECT      N2     3 C1  H2N1 H2N2
CONECT      C1     3 N2   N1   N7
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C4   C3   H5
CONECT      C3     3 C5   N7   H3
CONECT      N7     2 C1   C3
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
END   
HET    LGA             12
HETNAM     LGA PYRIMIDIN-2-AMINE
FORMUL      LGA    C4 H5 N3

RESIDUE   LGB     37
CONECT      C1     4 N2   C5   H1   H1A
CONECT      N2     3 C1   C3   C6
CONECT      C3     4 N2   C4   C8   H3
CONECT      C4     4 C3   C5   O18  H4
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 N2   O7   N9
CONECT      O7     2 C6   C8
CONECT      C8     4 C3   O7   C21  H8
CONECT      N9     2 C6   C10
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 CL17
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C11  H16 H16A H16B
CONECT     CL17    1 C12
CONECT      O18    2 C4  HO18
CONECT      C19    2 C13  N20
CONECT      N20    1 C19
CONECT      C21    4 C8   F22  F23  F24
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      F24    1 C21
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO18    1 O18
END   
HET    LGB             37
HETSYN     LGB 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI
HETSYN   2 LGB N-13-IUM
HETNAM     LGB 2-chloro-4-{[(1R,3Z,7S,7aS)-7-hydroxy-1-(trifluoromethy
HETNAM   2 LGB l)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]ami
HETNAM   3 LGB no}-3-methylbenzonitrile
FORMUL      LGB    C15 H13 Cl1 F3 N3 O2

RESIDUE   LGC     22
CONECT      C1     3 C2   O5   O1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O5     2 C1   C5
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    LGC             22
HETSYN     LGC GLUCONOLACTONE
HETNAM     LGC (3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHY
HETNAM   2 LGC DRO-2H-PYRAN-2-ONE
FORMUL      LGC    C6 H10 O6

RESIDUE   LGD     35
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   C3   O21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C5   C9
CONECT      C11    4 C4   F1   F2   F3
CONECT      C12    4 N13  C15 H121 H122
CONECT      N13    3 C7   C12  C14
CONECT      C14    4 N13  C16 H141 H142
CONECT      F4     1 C15
CONECT      F5     1 C15
CONECT      F6     1 C15
CONECT      C15    4 C12  F4   F5   F6
CONECT      F7     1 C16
CONECT      F8     1 C16
CONECT      F9     1 C16
CONECT      C16    4 C14  F7   F8   F9
CONECT      O21    1 C2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    LGD             35
HETSYN     LGD 1,2-DIHYDRO-6-N,N-BIS(2,2,2-TRIFLUOROETHYL)AMINO-4-TRIF
HETSYN   2 LGD LUOROMETHYL-2-QUINOLINONE
HETNAM     LGD 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)Q
HETNAM   2 LGD UINOLIN-2(1H)-ONE
FORMUL      LGD    C14 H9 F9 N2 O1

RESIDUE   LGE     43
CONECT      C01    3 C02  C04  H01
CONECT      C02    3 C01  C08  H02
CONECT      C03    3 C08  C09  H03
CONECT      C04    3 C01  C05  C09
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C05  C10  C14
CONECT      C07    3 C05  C11  C17
CONECT      C08    3 C02  C03 CL25
CONECT      C09    3 C03  C04 CL26
CONECT      C10    3 C06  C12  N19
CONECT      C11    3 C07  C15  N19
CONECT      C12    3 C10  N20  O22
CONECT      C13    3 C18  O23  O24
CONECT      C14    4 C06  N20  H14 H14A
CONECT      C15    4 C11  H15 H15A H15B
CONECT      C16    4 O24  H16 H16A H16B
CONECT      C17    4 C07  N21  H17 H17A
CONECT      C18    4 C13  N20  H18 H18A
CONECT      N19    2 C10  C11
CONECT      N20    3 C12  C14  C18
CONECT      N21    3 C17 HN21 HN2A
CONECT      O22    1 C12
CONECT      O23    1 C13
CONECT      O24    2 C13  C16
CONECT     CL25    1 C08
CONECT     CL26    1 C09
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    LGE             43
HETNAM     LGE methyl [3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl
HETNAM   2 LGE -7-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]acetat
HETNAM   3 LGE e
FORMUL      LGE    C18 H17 Cl2 N3 O3

RESIDUE   LGF     64
CONECT      C13    3 C12  F33  C14
CONECT      C18    3 C16  C19  C21
CONECT      C16    3 C18  N3   O17
CONECT      C15    3 C14  C10  H15
CONECT      C19    3 C18  C23  H19
CONECT      C21    3 C18  N20  O34
CONECT      C22    3 C23  N26  N20
CONECT      C23    4 C19  C22  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C11    3 C12  F32  C10
CONECT      C12    3 C13  C11  H12
CONECT      C27    3 C24  O28  C29
CONECT      F33    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      F32    1 C11
CONECT      C10    3 C15  C11  C9
CONECT      C9     3 C10  N8   N5
CONECT      N8     2 C9   C7
CONECT      N5     3 C9   C6   C1
CONECT      C6     3 N5   C7   C4
CONECT      C7     3 N8   C6   H7
CONECT      C4     4 C6   N3   H41  H42
CONECT      N3     3 C16  C4   C2
CONECT      C2     4 N3   C1   H21  H22
CONECT      C1     4 N5   C2   H11 H12A
CONECT      O17    1 C16
CONECT      N26    2 C22  C25
CONECT      C25    3 C24  N26  H25
CONECT      N20    2 C21  C22
CONECT      O34    2 C21  C35
CONECT      C35    4 O34 H351 H352 H353
CONECT      O28    1 C27
CONECT      C29    3 C27  O31  N30
CONECT      O31    1 C29
CONECT      N30    3 C29  C36  C39
CONECT      C36    4 N30  C37 H361 H362
CONECT      C37    4 C36  O40  C38  H37
CONECT      O40    2 C37 HO40
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 N30  C38 H391 H392
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H25    1 C25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     HO40    1 O40
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    LGF             64
HETSYN     LGF 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDI
HETSYN   2 LGF N-13-IUM
HETNAM     LGF 1-[(3AR)-5-{[3-(2,4-DIFLUOROPHENYL)-5,6-DIHYDROIMIDAZO[
HETNAM   2 LGF 1,5-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-METHOXY-3AH-PYRROLO[
HETNAM   3 LGF 2,3-B]PYRIDIN-3-YL]-2-[(3R)-3-HYDROXYPYRROLIDIN-1-YL]-2
HETNAM   4 LGF -OXOETHANONE
FORMUL      LGF    C27 H24 F2 N6 O5

RESIDUE   LGG    103
CONECT      N1     3 C4   C33  HN1
CONECT      N3     3 C14  C18  HN3
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     3 C4   N2   O3
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C9   C11  H10
CONECT      C13    4 C12  N2   C14  H13
CONECT      C15    3 C16  O5   N4
CONECT      C17    4 C18  C16 H171 H172
CONECT      C20    4 C22 H201 H202 H203
CONECT      C21    4 C22 H211 H212 H213
CONECT      C22    4 C20  C21  C23  H22
CONECT      C24    4 N5   C23  C25  H24
CONECT      C26    3 C27  O8   N7
CONECT      C28    4 C29  C27 H281 H282
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C13  C11 H121 H122
CONECT      N2     3 C5   C13  HN2
CONECT      O3     1 C5
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C33    3 N1   C34  O11
CONECT      C34    4 C33 H341 H342 H343
CONECT      O11    1 C33
CONECT      C14    3 N3   C13  O4
CONECT      O4     1 C14
CONECT      C18    4 N3   C17  C19  H18
CONECT      C16    4 C15  C17 H161 H162
CONECT      O5     1 C15
CONECT      N4     3 C15 HN41 HN42
CONECT      C19    3 C18  O6   N5
CONECT      O6     1 C19
CONECT      N5     3 C24  C19  HN5
CONECT      C23    4 C22  C24 H231 H232
CONECT      C25    3 C24  O7   N6
CONECT      O7     1 C25
CONECT      N6     3 C25  C29  HN6
CONECT      C29    4 C28  N6   C30  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O9   O10
CONECT      O9     1 C32
CONECT      O10    2 C32 HO10
CONECT      C27    4 C26  C28 H271 H272
CONECT      O8     1 C26
CONECT      N7     3 C26 HN71 HN72
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN2    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      HO2    1 O2
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN6    1 N6
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HO10    1 O10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    LGG            103
HETNAM     LGG N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N
HETNAM   2 LGG -[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINA
HETNAM   3 LGG MIDE
FORMUL      LGG    C34 H51 N7 O11

RESIDUE   LGH     53
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C11  C13  H7
CONECT      C8     3 C3   C12  C14
CONECT      C9     3 C14  C15  C16
CONECT      C10    3 C4   C13  N24
CONECT      C11    3 C5   C7   N26
CONECT      C12    3 C6   C8   O31
CONECT      C13    3 C7   C10 CL32
CONECT      C14    3 C8   C9   N23
CONECT      C15    3 C9   C21  O30
CONECT      C16    3 C9   N25  O28
CONECT      C17    4 C19  N24  H17 H17A
CONECT      C18    4 C20  N24  H18 H18A
CONECT      C19    4 C17  N25  H19 H19A
CONECT      C20    4 C18  N25  H20 H20A
CONECT      C21    4 C15  H21 H21A H21B
CONECT      C22    4 O31  H22 H22A H22B
CONECT      N23    2 C14  O30
CONECT      N24    3 C10  C17  C18
CONECT      N25    3 C16  C19  C20
CONECT      N26    3 C11  O27  O29
CONECT      O27    1 N26
CONECT      O28    1 C16
CONECT      O29    1 N26
CONECT      O30    2 C15  N23
CONECT      O31    2 C12  C22
CONECT     CL32    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    LGH             53
HETNAM     LGH [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxy
HETNAM   2 LGH phenyl)-5-methyl-1,2-oxazol-4-yl]methanone
FORMUL      LGH    C22 H21 Cl1 N4 O5

RESIDUE   LGJ     59
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C9   H2
CONECT      C3     3 C6   C7   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C8   C13  H5
CONECT      C6     3 C3   C15  H6
CONECT      C7     3 C3   C16  H7
CONECT      C8     3 C5   C17  H8
CONECT      C9     3 C2   C19  H9
CONECT      C10    3 C13  C18  H10
CONECT      C11    3 C15  C16  H11
CONECT      C12    3 C20  C21  H12
CONECT      C13    3 C5   C10  C14
CONECT      C14    3 C4   C13  C19
CONECT      C15    3 C6   C11  C22
CONECT      C16    3 C7   C11  N29
CONECT      C17    3 C8   C18  N32
CONECT      C18    3 C10  C17  F37
CONECT      C19    3 C9   C14  S41
CONECT      C20    3 C12  C24  N29
CONECT      C21    3 C12  C26  N27
CONECT      C22    3 C15  N28  N30
CONECT      C23    3 N30  N31  O33
CONECT      C24    3 C20  N32  O34
CONECT      C25    4 S41  H25 H25A H25B
CONECT      C26    4 C21  F38  F39  F40
CONECT      N27    2 C21  N29
CONECT      N28    2 C22  N31
CONECT      N29    3 C16  C20  N27
CONECT      N30    3 C22  C23 HN30
CONECT      N31    3 C23  N28 HN31
CONECT      N32    3 C17  C24 HN32
CONECT      O33    1 C23
CONECT      O34    1 C24
CONECT      O35    1 S41
CONECT      O36    1 S41
CONECT      F37    1 C18
CONECT      F38    1 C26
CONECT      F39    1 C26
CONECT      F40    1 C26
CONECT      S41    4 C19  C25  O35  O36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN30    1 N30
CONECT     HN31    1 N31
CONECT     HN32    1 N32
END   
HET    LGJ             59
HETNAM     LGJ N-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-O
HETNAM   2 LGJ XO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUO
HETNAM   3 LGJ ROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
FORMUL      LGJ    C26 H18 F4 N6 O4 S1

RESIDUE   LGK     63
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C11  H2
CONECT      C3     3 C7   C8   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C9   C13  H5
CONECT      C6     3 C10  C13  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C3   C17  H8
CONECT      C9     3 C5   C18  H9
CONECT      C10    3 C6   C18  H10
CONECT      C11    3 C2   C19  H11
CONECT      C12    3 C15  C17  H12
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C4   C13  C19
CONECT      C15    3 C7   C12  C22
CONECT      C16    3 C20  C21  C25
CONECT      C17    3 C8   C12  N31
CONECT      C18    3 C9   C10  N34
CONECT      C19    3 C11  C14  S42
CONECT      C20    3 C16  C23  N31
CONECT      C21    3 C16  C28  N29
CONECT      C22    3 C15  N30  N32
CONECT      C23    3 C20  N34  O35
CONECT      C24    3 N32  N33  O36
CONECT      C25    4 C16  C26  H25 H25A
CONECT      C26    4 C25  N34  H26 H26A
CONECT      C27    4 S42  H27 H27A H27B
CONECT      C28    4 C21  F39  F40  F41
CONECT      N29    2 C21  N31
CONECT      N30    2 C22  N33
CONECT      N31    3 C17  C20  N29
CONECT      N32    3 C22  C24 HN32
CONECT      N33    3 C24  N30 HN33
CONECT      N34    3 C18  C23  C26
CONECT      O35    1 C23
CONECT      O36    1 C24
CONECT      O37    1 S42
CONECT      O38    1 S42
CONECT      F39    1 C28
CONECT      F40    1 C28
CONECT      F41    1 C28
CONECT      S42    4 C19  C27  O37  O38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN32    1 N32
CONECT     HN33    1 N33
END   
HET    LGK             63
HETNAM     LGK 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DI
HETNAM   2 LGK HYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)
HETNAM   3 LGK -5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
FORMUL      LGK    C28 H21 F3 N6 O4 S1

RESIDUE   LGL     72
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C8   H2
CONECT      C3     3 C7   C9   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C10  C13  H5
CONECT      C6     3 C11  C13  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C2   C17  H8
CONECT      C9     3 C3   C18  H9
CONECT      C10    3 C5   C19  H10
CONECT      C11    3 C6   C19  H11
CONECT      C12    3 C15  C18  H12
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C4   C13  C17
CONECT      C15    3 C7   C12  C22
CONECT      C16    3 C20  C21  C25
CONECT      C17    3 C8   C14  C31
CONECT      C18    3 C9   C12  N35
CONECT      C19    3 C10  C11  N38
CONECT      C20    3 C16  C23  N35
CONECT      C21    3 C16  C32  N33
CONECT      C22    3 C15  N34  N36
CONECT      C23    3 C20  N38  O40
CONECT      C24    3 N36  N37  O41
CONECT      C25    4 C16  C28  H25 H25A
CONECT      C26    4 C27  C29  H26 H26A
CONECT      C27    4 C26  C30  H27 H27A
CONECT      C28    4 C25  N38  H28 H28A
CONECT      C29    4 C26  N39  H29 H29A
CONECT      C30    4 C27  N39  H30 H30A
CONECT      C31    4 C17  N39  H31 H31A
CONECT      C32    4 C21  F42  F43  F44
CONECT      N33    2 C21  N35
CONECT      N34    2 C22  N37
CONECT      N35    3 C18  C20  N33
CONECT      N36    3 C22  C24 HN36
CONECT      N37    3 C24  N34 HN37
CONECT      N38    3 C19  C23  C28
CONECT      N39    3 C29  C30  C31
CONECT      O40    1 C23
CONECT      O41    1 C24
CONECT      F42    1 C32
CONECT      F43    1 C32
CONECT      F44    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN36    1 N36
CONECT     HN37    1 N37
END   
HET    LGL             72
HETNAM     LGL 1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6
HETNAM   2 LGL -(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUORO
HETNAM   3 LGL METHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
FORMUL      LGL    C32 H28 F3 N7 O2

RESIDUE   LGM     72
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C8   H2
CONECT      C3     3 C7   C9   H3
CONECT      C4     3 C1   C14  H4
CONECT      C5     3 C10  C13  H5
CONECT      C6     3 C11  C13  H6
CONECT      C7     3 C3   C15  H7
CONECT      C8     3 C2   C17  H8
CONECT      C9     3 C3   C18  H9
CONECT      C10    3 C5   C19  H10
CONECT      C11    3 C6   C19  H11
CONECT      C12    3 C15  C18  H12
CONECT      C13    3 C5   C6   C14
CONECT      C14    3 C4   C13  C17
CONECT      C15    3 C7   C12  C22
CONECT      C16    3 C20  C21  C25
CONECT      C17    3 C8   C14  C32
CONECT      C18    3 C9   C12  N35
CONECT      C19    3 C10  C11  N38
CONECT      C20    3 C16  C23  N35
CONECT      C21    3 C16  C31  N33
CONECT      C22    3 C15  N34  N36
CONECT      C23    3 C20  N38  O40
CONECT      C24    3 N36  N37  O41
CONECT      C25    4 C16  C28  H25 H25A
CONECT      C26    4 C27  C29  H26 H26A
CONECT      C27    4 C26  C30  H27 H27A
CONECT      C28    4 C25  N38  H28 H28A
CONECT      C29    4 C26  N39  H29 H29A
CONECT      C30    4 C27  N39  H30 H30A
CONECT      C31    4 C21  H31 H31A H31B
CONECT      C32    4 C17  N39  H32 H32A
CONECT      N33    2 C21  N35
CONECT      N34    2 C22  N37
CONECT      N35    3 C18  C20  N33
CONECT      N36    3 C22  C24 HN36
CONECT      N37    3 C24  N34 HN37
CONECT      N38    3 C19  C23  C28
CONECT      N39    3 C29  C30  C32
CONECT      O40    1 C23
CONECT      O41    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN36    1 N36
CONECT     HN37    1 N37
END   
HET    LGM             72
HETNAM     LGM 3-METHYL-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)
HETNAM   2 LGM PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-5,6
HETNAM   3 LGM -DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
FORMUL      LGM    C32 H31 N7 O2

RESIDUE   LGN    198
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBU
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CCH
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  OAQ  CAR  HAP
CONECT      OAQ    2 CAP HOAQ
CONECT      CAR    4 CAP  NAS  CBU  HAR
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    3 NAS  OAU  CAV
CONECT      OAU    1 CAT
CONECT      CAV    4 CAT  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  CBG  HBF HBFA
CONECT      CBG    4 CBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  HBT HBTA HBTB
CONECT      CBU    4 O1   CAR  HBU HBUA
CONECT      CBX    4 OBY  CBZ  OCR  HBX
CONECT      OBY    2 CBX  CCF
CONECT      CBZ    4 CBX  OCA  CCB  HBZ
CONECT      OCA    2 CBZ HOCA
CONECT      CCB    4 CBZ  OCC  CCD  HCB
CONECT      OCC    2 CCB HOCC
CONECT      CCD    4 CCB  OCE  CCF  HCD
CONECT      OCE    2 CCD HOCE
CONECT      CCF    4 OBY  CCD  CDA  HCF
CONECT      CCH    4 O4   CCI  OCK  HCH
CONECT      CCI    4 CCH  OCJ  CCQ  HCI
CONECT      OCJ    2 CCI HOCJ
CONECT      OCK    2 CCH  CCL
CONECT      CCL    4 OCK  CCM  CCO  HCL
CONECT      CCM    4 CCL  OCN  HCM HCMA
CONECT      OCN    2 CCM HOCN
CONECT      CCO    4 CCL  OCP  CCQ  HCO
CONECT      OCP    2 CCO HOCP
CONECT      CCQ    4 CCI  CCO  OCR  HCQ
CONECT      OCR    2 CBX  CCQ
CONECT      CDA    4 CCF  ODA  HDA H116
CONECT      ODA    2 CDA H117
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HOAQ    1 OAQ
CONECT      HAR    1 CAR
CONECT     HNAS    1 NAS
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT     HBTB    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBX    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HOCA    1 OCA
CONECT      HCB    1 CCB
CONECT     HOCC    1 OCC
CONECT      HCD    1 CCD
CONECT     HOCE    1 OCE
CONECT      HCF    1 CCF
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT     HOCJ    1 OCJ
CONECT      HCL    1 CCL
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT     HOCN    1 OCN
CONECT      HCO    1 CCO
CONECT     HOCP    1 OCP
CONECT      HCQ    1 CCQ
CONECT      HDA    1 CDA
CONECT     H116    1 CDA
CONECT     H117    1 ODA
END   
HET    LGN            198
HETSYN     LGN Isoglobotrihexosylceramide
HETNAM     LGN N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-
HETNAM   2 LGN D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-
HETNAM   3 LGN hydroxyoctadec-4-en-2-yl]hexacosanamide
FORMUL      LGN    C62 H117 N1 O18

RESIDUE   LGP     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 O4'  N9  H1'1 H1'2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    LGP             36
HETSYN     LGP LINEAR DECARBON-C2* GUANOSINE-5'-MONOPHOSPHATE
HETNAM     LGP N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANINE-3'-MONOPHOSPHATE
FORMUL      LGP    C9 H14 N5 O7 P1

RESIDUE   LGS     50
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C5   C3   HA
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   C7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C2   O1   N1  H154
CONECT      O1     2 C1  H155
CONECT      N1     3 C5   C1   C7
CONECT      C7     3 O6   N1   N2
CONECT      N2     2 C7   C8
CONECT      C8     4 N2   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H154    1 C1
CONECT     H155    1 O1
END   
HET    LGS             50
HETNAM     LGS (3Z,5S,6R,7S,8R,8aR)-3-(octylimino)hexahydro[1,3]oxazol
HETNAM   2 LGS o[3,4-a]pyridine-5,6,7,8-tetrol
FORMUL      LGS    C15 H28 N2 O5

RESIDUE   LGT     24
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6  HO6A
CONECT      O6B    1 C6
CONECT     HO1B    1 O1B
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT     HO6A    1 O6A
END   
HET    LGT             24
HETNAM     LGT L-GLUCARIC ACID
FORMUL      LGT    C6 H10 O8

RESIDUE   LGU     23
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H9
CONECT      O6B    1 C6
CONECT      O1     2 C1   H10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H9     1 O6A
CONECT      H10    1 O1
END   
HET    LGU             23
HETSYN     LGU alpha-L-gulopyranuronic acid
HETNAM     LGU ALPHA-L-GULURONATE
FORMUL      LGU    C6 H10 O7

RESIDUE   LGV     46
CONECT      C1     3 C3   C7   H1
CONECT      C2     3 C4   C8   H2
CONECT      C3     3 C1   C9   H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C10  C11  H5
CONECT      C6     3 C8   N20  H6
CONECT      C7     3 C1   N25  H7
CONECT      C8     3 C2   C6   C15
CONECT      C9     3 C3   C13  N25
CONECT      C10    3 C5   C18  N24
CONECT      C11    3 C5   N21  N26
CONECT      C12    3 C4   N20  F29
CONECT      C13    3 C9   N22  N26
CONECT      C14    3 C19  N22  N23
CONECT      C15    3 C8   N27  O28
CONECT      C16    4 C17  C18  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C10  C16  C17  H18
CONECT      C19    4 C14  N27  H19 H19A
CONECT      N20    2 C6   C12
CONECT      N21    3 C11  N24 HN21
CONECT      N22    2 C13  C14
CONECT      N23    2 C14  N25
CONECT      N24    2 C10  N21
CONECT      N25    3 C7   C9   N23
CONECT      N26    3 C11  C13 HN26
CONECT      N27    3 C15  C19 HN27
CONECT      O28    1 C15
CONECT      F29    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN26    1 N26
CONECT     HN27    1 N27
CONECT     HN21    1 N21
END   
HET    LGV             46
HETNAM     LGV N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1
HETNAM   2 LGV -f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carbo
HETNAM   3 LGV xamide
FORMUL      LGV    C19 H17 F1 N8 O1

RESIDUE   LGW     53
CONECT      N1     3 C2   C5   N6
CONECT      C2     3 N1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      N6     2 N1   C7
CONECT      C7     3 N6   N8   C19
CONECT      N8     2 C7   C9
CONECT      C9     3 C2   N8   N10
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  C12  N15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C16
CONECT      N14    3 C13  N15 HN14
CONECT      N15    2 C11  N14
CONECT      C16    4 C13  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      C19    4 C7   N20  C23  H19
CONECT      N20    3 C19  C21  C24
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C19  C22  H23 H23A
CONECT      C24    3 N20  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  F32
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H31
CONECT      F32    1 C29
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     HN14    1 N14
END   
HET    LGW             53
HETNAM     LGW N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluorop
HETNAM   2 LGW yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2
HETNAM   3 LGW ,4]triazin-4-amine
FORMUL      LGW    C22 H21 F1 N8 O1

RESIDUE   LGX     53
CONECT      N1     3 C2   C5   N6
CONECT      C2     3 N1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      N6     2 N1   C7
CONECT      C7     3 N6   N8   C19
CONECT      N8     2 C7   C9
CONECT      C9     3 C2   N8   N10
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  C12  N15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C16
CONECT      N14    3 C13  N15 HN14
CONECT      N15    2 C11  N14
CONECT      C16    4 C13  C17  C18  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C16  C17  H18 H18A
CONECT      C19    4 C7   N20  C23  H19
CONECT      N20    3 C19  C21  C24
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C19  C22  H23 H23A
CONECT      C24    3 N20  O25  C26
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N30  F32
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H31
CONECT      F32    1 C29
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     HN14    1 N14
END   
HET    LGX             53
HETNAM     LGX N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2R)-1-[(6-fluorop
HETNAM   2 LGX yridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2
HETNAM   3 LGX ,4]triazin-4-amine
FORMUL      LGX    C22 H21 F1 N8 O1

RESIDUE   LGY     33
CONECT      OXT    2 C   HOXT
CONECT      C      3 OXT  O    CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     2 CE   C11
CONECT      C3     4 C4   C11  H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O6   H5
CONECT      O6     1 C5
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 N1   CD   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C11    3 N1   C3   H11
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H11    1 C11
CONECT     HOXT    1 OXT
END   
HET    LGY             33
HETNAM     LGY (E)-N~6~-(4-oxobutylidene)-L-lysine
FORMUL      LGY    C10 H18 N2 O3

RESIDUE   LGZ     85
CONECT      O01    2 C02  C44
CONECT      C02    3 O01  O03  NP4
CONECT      O03    1 C02
CONECT      NP4    3 C02  C05  H1
CONECT      C05    4 NP4  C06  C36  H2
CONECT      C06    4 C05  O07  C08  H3
CONECT      O07    2 C06  H4
CONECT      C08    4 C06  C09  H5   H6
CONECT      C09    4 C08  C10  C17  N29
CONECT      C10    4 C09  C11  H7   H8
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C13  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C11  C15  H13
CONECT      C17    3 C09  O18  C35
CONECT      O18    1 C17
CONECT      C19    4 C20  C28  C35  H14
CONECT      C20    4 C19  O1   C22  H15
CONECT      O1     2 C20  C1
CONECT      C22    4 C20  C23  H16  H17
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H18
CONECT      C25    3 C24  C26  H19
CONECT      C26    3 C25  C27  H20
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C19  C23  C27
CONECT      N29    3 C09  C30  H22
CONECT      C30    3 N29  C35  H23
CONECT      C35    3 C17  C19  C30
CONECT      C36    4 C05  C37  H24  H25
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H26
CONECT      C39    3 C38  C40  H27
CONECT      C40    3 C39  C41  H28
CONECT      C41    3 C40  C42  H29
CONECT      C42    3 C37  C41  H30
CONECT      C44    4 O01  C45  C48  H31
CONECT      C45    4 C44  O46  H32  H33
CONECT      O46    2 C45  C47
CONECT      C47    4 O46  C48  H34  H35
CONECT      C48    4 C44  C47  H36  H37
CONECT      C1     3 O1   N1   O2
CONECT      N1     3 C1   H38  H39
CONECT      O2     1 C1
CONECT      H1     1 NP4
CONECT      H2     1 C05
CONECT      H3     1 C06
CONECT      H4     1 O07
CONECT      H5     1 C08
CONECT      H6     1 C08
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C24
CONECT      H19    1 C25
CONECT      H20    1 C26
CONECT      H21    1 C27
CONECT      H22    1 N29
CONECT      H23    1 C30
CONECT      H24    1 C36
CONECT      H25    1 C36
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C40
CONECT      H29    1 C41
CONECT      H30    1 C42
CONECT      H31    1 C44
CONECT      H32    1 C45
CONECT      H33    1 C45
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 C48
CONECT      H37    1 C48
CONECT      H38    1 N1
CONECT      H39    1 N1
END   
HET    LGZ             85
HETSYN     LGZ LGZ479 INHIBITOR
HETNAM     LGZ CARBAMIC ACID 1-{5-BENZYL-5-[2-HYDROXY-4-PHENYL-3-(TETR
HETNAM   2 LGZ AHYDRO-FURAN- 3-YLOXYCARBONYLAMINO)-BUTYL]-4-OXO-4,5-DI
HETNAM   3 LGZ HYDRO-1H-PYRROL-3-YL}- INDAN-2-YL ESTER
FORMUL      LGZ    C36 H39 N3 O7

RESIDUE   LHA    125
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12  C17 HN12
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C13    4 O52  O13  C23  H13
CONECT      O13    2 C13  C43
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  C15
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 O13  C33  C53  H43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53 HO53
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 HN41 HN42
CONECT      C15    4 O23  C25 H151 H152
CONECT      C25    4 C15  N25 H251 H252
CONECT      N25    3 C25  C35 HN25
CONECT      C35    4 N25  C45 H351 H352
CONECT      C45    4 C35  C16 H451 H452
CONECT      C16    3 C45  C26  C66
CONECT      C26    3 C16  C36  H26
CONECT      C36    3 C26  C46  H36
CONECT      C46    3 C36  C56  H46
CONECT      C56    3 C46  C66  H56
CONECT      C66    3 C16  C56  H66
CONECT      C17    3 N12  O17  C27
CONECT      O17    1 C17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  C47 H371 H372
CONECT      C47    4 C37  N47 H471 H472
CONECT      N47    3 C47 HN71 HN72
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT     HN12    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO53    1 O53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HN41    1 N64
CONECT     HN42    1 N64
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN25    1 N25
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H26    1 C26
CONECT      H36    1 C36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT      H66    1 C66
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN71    1 N47
CONECT     HN72    1 N47
END   
HET    LHA            125
HETSYN     LHA (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-
HETSYN   2 LHA DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-
HETSYN   3 LHA 2,6-DIDEOXY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL
HETSYN   4 LHA )AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOH
HETSYN   5 LHA EXYL]-2-HYDROXYBUTANAMIDE
HETNAM     LHA DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162
FORMUL      LHA    C37 H65 N7 O16

RESIDUE   LHC     27
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   N1   HG   HGA
CONECT      N1     3 CG   C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    LHC             27
HETNAM     LHC (2S)-2-amino-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoi
HETNAM   2 LHC c acid
FORMUL      LHC    C8 H12 N4 O3

RESIDUE   LHG    124
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   H02
CONECT      C3     4 C2   O3  HC31 HC32
CONECT      O3     2 C3   P
CONECT      P      4 O3   O4   O5   O6
CONECT      O4     2 P    HO4
CONECT      O5     1 P
CONECT      O6     2 P    C4
CONECT      C4     4 O6   C5  HC41 HC42
CONECT      C5     4 C4   C6   O7   HC5
CONECT      C6     4 C5   O8  HC61 HC62
CONECT      O7     2 C5   C7
CONECT      C7     3 O7   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      O8     2 C6   C23
CONECT      C23    3 O8   O10  C24
CONECT      O10    1 C23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      HO1    1 O1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      H02    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
xxCONECT      HO4    1 O4
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    LHG            124
HETNAM     LHG 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE
FORMUL      LHG    C38 H75 O10 P1

RESIDUE   LHI    281
CONECT      N1     3 C23  C24  HN1
CONECT      N2     3 C15  C22  HN2
CONECT      N3     3 C29  C30  HN3
CONECT      N4     3 C36  C37  HN4
CONECT      N5     3 C37  C38  HN5
CONECT      N6     3 C10  C97  HN6
CONECT      N7     3 C20  C99  HN7
CONECT      C8     4 C9   C12  OB2  H8
CONECT      C9     4 C8   C10  OB3  H9
CONECT      C10    4 N6   C9   C11  H10
CONECT      C11    4 C10  OA2  OA3  H11
CONECT      C12    4 C8   C13  OA2  H12
CONECT      C13    4 C12  OA9  H13 H13A
CONECT      C14    4 C15  C39  OB3  H14
CONECT      C15    3 N2   C14  OA4
CONECT      C16    4 C17  C20  OA7  H16
CONECT      C17    4 C16  C18  OA6  H17
CONECT      C18    4 C17  C21  OA5  H18
CONECT      C19    4 C20  OA5  OB2  H19
CONECT      C20    4 N7   C16  C19  H20
CONECT      C21    4 C18  OA8  H21 H21A
CONECT      C22    4 N2   C23  C40  H22
CONECT      C23    3 N1   C22  OB1
CONECT      C24    4 N1   C25  H24 H24A
CONECT      C25    4 C24  OB7  H25 H25A
CONECT      C26    4 C27  OB7  H26 H26A
CONECT      C27    4 C26  OB8  H27 H27A
CONECT      C28    4 C29  OB8  H28 H28A
CONECT      C29    4 N3   C28  H29 H29A
CONECT      C30    3 N3   C31  OC1
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  SC7  H35
CONECT      C36    4 N4   C35  C38  H36
CONECT      C37    3 N4   N5   OB9
CONECT      C38    4 N5   C36  C96  H38
CONECT      C39    4 C14  H39 H39A H39B
CONECT      C40    4 C22  H40 H40A H40B
CONECT      C41    4 C42  H41 H41A H41B
CONECT      C42    3 C41  C43  C44
CONECT      C43    4 C42  H43 H43A H43B
CONECT      C44    3 C42  C45  H44
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    3 C46  C48  C49
CONECT      C48    4 C47  H48 H48A H48B
CONECT      C49    3 C47  C50  H49
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    3 C51  C53  C54
CONECT      C53    4 C52  H53 H53A H53B
CONECT      C54    3 C52  C55  H54
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  C58  C59
CONECT      C58    4 C57  H58 H58A H58B
CONECT      C59    3 C57  C60  H59
CONECT      C60    4 C59  C61  H60 H60A
CONECT      C61    4 C60  C62  H61 H61A
CONECT      C62    3 C61  C63  C65
CONECT      C63    3 C62  C64  H63
CONECT      C64    4 C63  C66  H64 H64A
CONECT      C65    4 C62  H65 H65A H65B
CONECT      C66    4 C64  C67  H66 H66A
CONECT      C67    3 C66  C68  C70
CONECT      C68    3 C67  C69  H68
CONECT      C69    4 C68  C71  H69 H69A
CONECT      C70    4 C67  H70 H70A H70B
CONECT      C71    4 C69  C72  H71 H71A
CONECT      C72    3 C71  C73  C75
CONECT      C73    3 C72  C74  H73
CONECT      C74    4 C73  C76  H74 H74A
CONECT      C75    4 C72  H75 H75A H75B
CONECT      C76    4 C74  C77  H76 H76A
CONECT      C77    3 C76  C78  C80
CONECT      C78    3 C77  C79  H78
CONECT      C79    4 C78  C81  H79 H79A
CONECT      C80    4 C77  H80 H80A H80B
CONECT      C81    4 C79  C82  H81 H81A
CONECT      C82    3 C81  C83  C85
CONECT      C83    3 C82  C84  H83
CONECT      C84    4 C83  C86  H84 H84A
CONECT      C85    4 C82  H85 H85A H85B
CONECT      C86    4 C84  C87  H86 H86A
CONECT      C87    3 C86  C88  C90
CONECT      C88    3 C87  C89  H88
CONECT      C89    4 C88  C91  H89 H89A
CONECT      C90    4 C87  H90 H90A H90B
CONECT      C91    4 C89  C92  H91 H91A
CONECT      C92    3 C91  C93  C95
CONECT      C93    3 C92  C94  H93
CONECT      C94    4 C93  OC2  H94 H94A
CONECT      C95    4 C92  H95 H95A H95B
CONECT      C96    4 C38  SC7  H96 H96A
CONECT      C97    3 N6   C98  OC3
CONECT      C98    4 C97  H98 H98A H98B
CONECT      C99    3 N7   CA1  OC4
CONECT      CA1    4 C99  HA1 HA1A HA1B
CONECT      OA2    2 C11  C12
CONECT      OA3    2 C11  PC5
CONECT      OA4    1 C15
CONECT      OA5    2 C18  C19
CONECT      OA6    2 C17 HOA6
CONECT      OA7    2 C16 HOA7
CONECT      OA8    2 C21 HOA8
CONECT      OA9    2 C13 HOA9
CONECT      OB1    1 C23
CONECT      OB2    2 C8   C19
CONECT      OB3    2 C9   C14
CONECT      OB4    1 PC5
CONECT      OB5    1 PC6
CONECT      OB6    2 PC5  PC6
CONECT      OB7    2 C25  C26
CONECT      OB8    2 C27  C28
CONECT      OB9    1 C37
CONECT      OC1    1 C30
CONECT      OC2    2 C94  PC6
CONECT      OC3    1 C97
CONECT      OC4    1 C99
CONECT      PC5    4 OA3  OB4  OB6  O23
CONECT      PC6    4 OB5  OB6  OC2  O22
CONECT      SC7    2 C35  C96
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT     H65B    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT     H70B    1 C70
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT     H75B    1 C75
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT      H88    1 C88
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT     H90B    1 C90
CONECT      H91    1 C91
CONECT     H91A    1 C91
CONECT      H93    1 C93
CONECT      H94    1 C94
CONECT     H94A    1 C94
CONECT      H95    1 C95
CONECT     H95A    1 C95
CONECT     H95B    1 C95
CONECT      H96    1 C96
CONECT     H96A    1 C96
CONECT      H98    1 C98
CONECT     H98A    1 C98
CONECT     H98B    1 C98
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT     HA1B    1 CA1
CONECT     HOA6    1 OA6
CONECT     HOA7    1 OA7
CONECT     HOA8    1 OA8
CONECT     HOA9    1 OA9
CONECT      O22    2 PC6 H154
CONECT      O23    2 PC5 H155
CONECT     H154    1 O22
CONECT     H155    1 O23
END   
HET    LHI            281
HETNAM     LHI [(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,
HETNAM   2 LHI 4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3
HETNAM   3 LHI ,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylam
HETNAM   4 LHI ino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene
HETNAM   5 LHI -propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acet
HETNAM   6 LHI amido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-
HETNAM   7 LHI 6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,2
HETNAM   8 LHI 7,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,
HETNAM   9 LHI 22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phos
HETNAM  10 LHI phate
FORMUL      LHI    C93 H155 N7 O23 P2 S1

RESIDUE   LHJ     52
CONECT      N1     3 C7   C3   C2
CONECT      N3     3 C2   N2   C9
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C1   H5
CONECT      C6     3 C1   N2   H6
CONECT      C7     4 N1   H7   H7A  H7B
CONECT      C8     3 C4   C15  C19
CONECT      C10    3 C9   C11  F1
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C8   C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 N4   O2   C16
CONECT      C22    4 C24  C23  N4   H22
CONECT      C24    4 C22  C23  H24 H24A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      N4     3 C21  C22  HN4
CONECT      O2     1 C21
CONECT      C16    3 C15  C17  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C8   C20  C18
CONECT      C3     3 N1   C4   O1
CONECT      O1     1 C3
CONECT      C2     3 N1   N3   C1
CONECT      C1     3 C5   C6   C2
CONECT      N2     2 N3   C6
CONECT      C9     3 N3   C10  C14
CONECT      C14    3 C13  C9   H14
CONECT      C12    3 C13  F2   C11
CONECT      F2     1 C12
CONECT      C11    3 C10  C12  H11
CONECT      F1     1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HN4    1 N4
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H11    1 C11
END   
HET    LHJ             52
HETNAM     LHJ N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-
HETNAM   2 LHJ 6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylben
HETNAM   3 LHJ zamide
FORMUL      LHJ    C24 H20 F2 N4 O2

RESIDUE   LHL     63
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C21  HN2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   C9
CONECT      C5     4 N5   H5   H5A  H5B
CONECT      N5     3 C4   C5   C6
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      N7     3 C6   C8   C71
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 N1   C9   H10
CONECT      C21    3 N2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  O24  C25
CONECT      O24    2 C24  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 O24  C28  H27 H27A
CONECT      C28    4 C27  N28  H28 H28A
CONECT      N28    3 C28  C29  C31
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 N28  C32  H31 H31A
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C71    3 N7   C72  C76
CONECT      C72    3 C71 CL72  C73
CONECT     CL72    1 C72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C71  C75 CL76
CONECT     CL76    1 C76
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
END   
HET    LHL             63
HETNAM     LHL 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]ph
HETNAM   2 LHL enyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidi
HETNAM   3 LHL n-2(1H)-one
FORMUL      LHL    C25 H28 Cl2 N6 O2

RESIDUE   LHO     42
CONECT      P      4 OP2  OP3  O5'  OP1
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   C5   C1'
CONECT      S1     1 C5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 N1   S1   C4
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 C7  H110 H210 H310
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP3    2 P   HOP3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H310    1 C10
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    LHO             42
HETNAM     LHO 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 LHO -6-methylisoquinoline-1(2H)-thione
FORMUL      LHO    C15 H18 N1 O6 P1 S1

RESIDUE   LHP     75
CONECT      O3     2 C3   C26
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 O3   C2   C4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C14  H13
CONECT      C9     4 C8   C10  C11  H14
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C13  C16  C20  H24
CONECT      C18    4 C13  H25  H26  H27
CONECT      C19    4 C10  H28  H29  H30
CONECT      C20    4 C17  C21  C22  H31
CONECT      C21    4 C20  H32  H33  H34
CONECT      C22    4 C20  C23  H35  H36
CONECT      C23    4 C22  C24  H37  H38
CONECT      C24    3 C23  OT1  OT2
CONECT      C26    3 O3   C27  O25
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C27  H41  H42  H43
CONECT      OT1    1 C24
CONECT      OT2    2 C24  H44
CONECT      O25    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 C28
CONECT      H44    1 OT2
END   
HET    LHP             75
HETSYN     LHP Lithocholic acid propionate
HETNAM     LHP (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
FORMUL      LHP    C27 H44 O4

RESIDUE   LHU     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    LHU             34
HETNAM     LHU L-URIDINE-5'-MONOPHOSPHATE
FORMUL      LHU    C9 H13 N2 O9 P1

RESIDUE   LHY     28
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      C1     3 N    O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   O2   H2N
CONECT      O2     2 N2   H2O
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
CONECT      H2N    1 N2
CONECT      H2O    1 O2
END   
HET    LHY             28
HETNAM     LHY L-[(N-HYDROXYAMINO)CARBONYL]PHENYLALANINE
FORMUL      LHY    C10 H12 N2 O4

RESIDUE    LI      1
END   
HET    LI               1
HETNAM     LI  LITHIUM ION
FORMUL      LI     Li1 1+

RESIDUE   LI0     88
CONECT      C1     4 C2   C5   H11 H12A
CONECT      C2     4 C1   C3   O5   C30
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   C5   C6
CONECT      C5     4 C1   N1   H51  H52
CONECT      C6     3 N1   C7   C9
CONECT      C7     3 C6   C27  H7
CONECT      C8     3 C9   C28  H8
CONECT      C9     3 C6   C8   H9
CONECT      C10    3 O1   N2   C28
CONECT      O1     1 C10
CONECT      N2     3 C10  S14  HN2
CONECT      S14    4 N2   C11  O2   O3
CONECT      C11    3 S14  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N3
CONECT      C14    3 C13  C15  N4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O2     1 S14
CONECT      O3     1 S14
CONECT      N3     3 C13  O24  O4
CONECT      O24    1 N3
CONECT      O4     1 N3
CONECT      N4     3 C14  C17  HN4
CONECT      C17    4 N4   C18  C25  C26
CONECT      C18    4 C17  S1  H181 H182
CONECT      S1     2 C18  C20
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 S1   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C17 H251 H252 H253
CONECT      C26    4 C17 H261 H262 H263
CONECT      C27    3 C7   C28  H27
CONECT      C28    3 C8   C10  C27
CONECT      O5     2 C2   C29
CONECT      C29    4 O5  H291 H292 H293
CONECT      C30    4 C2   C34 H301 H302
CONECT      C31    3 C32  C36  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C30  C33  C35
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    LI0             88
HETNAM     LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-DIMETH
HETNAM   2 LI0 YL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BE
HETNAM   3 LI0 NZAMIDE
FORMUL      LI0    C36 H40 N4 O6 S2

RESIDUE   LI1    131
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O1     2 C1   C11
CONECT      O2     2 C2   C41
CONECT      O3     2 C3   HO3
CONECT      C41    4 O2   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C55 H531 H532
CONECT      C55    4 C53  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59  C60  H58
CONECT      C59    4 C58 H591 H592 H593
CONECT      C60    4 C58 H601 H602 H603
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H603    1 C60
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    LI1            131
HETSYN     LI1 LIPID FRAGMENT
HETNAM     LI1 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TR
HETNAM   2 LI1 IMETHYLHEXADECAN-16-YL]GLYCEROL
FORMUL      LI1    C42 H86 O3

RESIDUE   LI2     58
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N29
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C28
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C27
CONECT      N15    3 C14  C17  H15
CONECT      C17    3 N15  C18  H17
CONECT      C18    3 C17  C19  C27
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C14  C18  C28
CONECT      C28    3 C11  C27  H28
CONECT      N29    3 C4   C30  C34
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34 H331 H332
CONECT      C34    4 N29  C33 H341 H342
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    LI2             58
HETNAM     LI2 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H
HETNAM   2 LI2 -INDOL-5-YL]BENZAMIDE
FORMUL      LI2    C26 H25 F1 N4 O2

RESIDUE   LI3     43
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C19
CONECT      N15    3 C14  C17  H15
CONECT      C17    3 N15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C11  C19  H20
CONECT      N21    3 C4   C22  C26
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 N21  C25 H261 H262
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    LI3             43
HETNAM     LI3 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE
FORMUL      LI3    C19 H18 F1 N3 O2

RESIDUE   LI4     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   N12  N3
CONECT      C6     3 C1   N3   H6
CONECT      O10    2 C3   C9
CONECT      N12    3 C4  H121 H122
CONECT      C13    3 C15  C19  H13
CONECT      C15    3 C13  C16  C23
CONECT      C16    3 C15  C17  C26
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C23    3 C15  C24  C9
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      N3     2 C4   C6
CONECT      C9     4 O10  C23 H9C1 H9C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
END   
HET    LI4             33
HETNAM     LI4 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE
FORMUL      LI4    C16 H14 N2 O1

RESIDUE   LI5     27
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O1P  O3P  HP1
CONECT      O1P    1 P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O30  C30
CONECT      O30    1 C4
CONECT      C30    3 C4   O5   C31
CONECT      O5     1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
xxCONECT      H2P    1 O2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HP1    1 P
END   
HET    LI5             27
HETNAM     LI5 2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
FORMUL      LI5    C7 H13 O6 P1

RESIDUE   LI6     23
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C5   C7   C1
CONECT      C7     3 C6   C8   O14
CONECT      C8     3 C7   C9   O13
CONECT      O12    1 C9
CONECT      C9     3 C8   O12  N10
CONECT      O13    2 C8   H13
CONECT      N10    3 C5   C9   C11
CONECT      C11    4 N10 H111 H112 H113
CONECT      O14    2 C7   H14
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H4     1 C4
CONECT      H13    1 O13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 O14
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    LI6             23
HETNAM     LI6 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE
FORMUL      LI6    C10 H9 N1 O3

RESIDUE   LI7     28
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   C1
CONECT      C8     3 O18  C9   N7
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      O18    1 C8
CONECT      C9     3 C5   C8   N10
CONECT      N7     3 C6   C8   HN7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C14  H17
CONECT      C16    3 C15  C11  H16
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H17    1 O17
CONECT      H16    1 C16
END   
HET    LI7             28
HETNAM     LI7 (3E)-3-[(4-HYDROXYPHENYL)IMINO]-1H-INDOL-2(3H)-ONE
FORMUL      LI7    C14 H10 N2 O2

RESIDUE   LI8     66
CONECT      C1     3 C2   C6   BR7
CONECT      C2     3 C1   N3   N25
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   H6
CONECT      BR7    1 C1
CONECT      N8     3 C4   C10  HN8
CONECT      C10    3 N8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C12  C18  H16
CONECT      C18    3 N16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  C24
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 N20  C23 H241 H242
CONECT      N25    3 C2   C27  H25
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    4 C27  C33 H281 H282
CONECT      N29    3 C31  C33  H29
CONECT      C31    3 N29  O32  C34
CONECT      O32    1 C31
CONECT      C33    4 C28  N29 H331 H332
CONECT      C34    4 C31  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    3 C34  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37 H391 H392
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 N29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
END   
HET    LI8             66
HETNAM     LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PH
HETNAM   2 LI8 ENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMAL
HETNAM   3 LI8 ONAMIDE
FORMUL      LI8    C23 H31 Br1 N8 O3

RESIDUE   LI9     64
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   F9
CONECT      C6     3 C2   C3   H6
CONECT      C7     3 C3   C13  C16
CONECT      F9     1 C5
CONECT      N10    3 C11  C16  N17
CONECT      C11    4 N10  C20  C21  H11
CONECT      C12    4 N17 H121 H122 H123
CONECT      C13    3 C7   C14  N17
CONECT      C14    3 C13  N23  C26
CONECT      O15    1 C16
CONECT      C16    3 C7   N10  O15
CONECT      N17    3 N10  C12  C13
CONECT      C18    4 C21  N22 H181 H182
CONECT      C19    4 C20  N22 H191 H192
CONECT      C20    4 C11  C19 H201 H202
CONECT      C21    4 C11  C18 H211 H212
CONECT      N22    3 C18  C19  H22
CONECT      N23    2 C14  C27
CONECT      C24    3 C26  N28  H24
CONECT      N25    3 C27  C29  H25
CONECT      C26    3 C14  C24  H26
CONECT      C27    3 N23  N25  N28
CONECT      N28    2 C24  C27
CONECT      C29    4 N25  C30  C31  H29
CONECT      C30    3 C29  C33  C34
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    3 C35  C36  H32
CONECT      C33    3 C30  C36  H33
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C32  C34  H35
CONECT      C36    3 C32  C33  H36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 N22
CONECT      H24    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    LI9             64
HETNAM     LI9 4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]A
HETNAM   2 LI9 MINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PY
HETNAM   3 LI9 RAZOL-3-ONE
FORMUL      LI9    C27 H29 F1 N6 O1

RESIDUE   LIA     51
CONECT      N1     3 C2   C6   S27
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  N13  N26
CONECT      N13    2 C8   C12
CONECT      C14    3 C11  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  F24
CONECT      C18    3 C17  C19  F25
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      F24    1 C17
CONECT      F25    1 C18
CONECT      N26    3 C12 H261 H262
CONECT      S27    4 N1   C28  O29  O30
CONECT      C28    4 S27 H281 H282 H283
CONECT      O29    1 S27
CONECT      O30    1 S27
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LIA             51
HETNAM     LIA (4-AMINO-2-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}PYR
HETNAM   2 LIA IMIDIN-5-YL)(2,3-DIFLUORO-6-METHOXYPHENYL)METHANONE
FORMUL      LIA    C18 H21 F2 N5 O4 S1

RESIDUE   LIB     58
CONECT      N1     3 C1   C2   C3
CONECT      C4     3 C7   C8   O13
CONECT      C5     3 C8   C2   H5
CONECT      C6     3 C7   C2   H6
CONECT      C7     3 C4   C6   H7
CONECT      C8     3 C4   C5   H8
CONECT      C20    3 C24  C23  N19
CONECT      C22    3 C26  C25  H22
CONECT      C24    3 C20 CL28  C25
CONECT      C26    3 C22  C23  H26
CONECT     CL28    1 C24
CONECT      C25    3 C22  C24  H25
CONECT      C23    3 C20  C26  H23
CONECT      N19    3 C20  C1  HN19
CONECT      C1     3 N1   N19  O18
CONECT      O18    1 C1
CONECT      C2     3 N1   C5   C6
CONECT      O13    2 C4   C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C3     3 N1   C32  N33
CONECT      C32    3 C3   C37  H32
CONECT      C37    3 C32  N38  H37
CONECT      N38    2 C37  C34
CONECT      C34    3 N38  N33  N35
CONECT      N33    2 C3   C34
CONECT      N35    3 C34  C40 HN35
CONECT      C40    4 N35  C43  C42  H40
CONECT      C43    4 C40 H431 H432 H433
CONECT      C42    4 C40  C47  C46  O45
CONECT      C47    4 C42 H471 H472 H473
CONECT      C46    4 C42 H461 H462 H463
CONECT      O45    2 C42 HO45
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT     HN19    1 N19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT     HN35    1 N35
CONECT      H40    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     HO45    1 O45
END   
HET    LIB             58
HETSYN     LIB 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIB 3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR
HETNAM   2 LIB OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
FORMUL      LIB    C23 H26 Cl1 N5 O3

RESIDUE   LIC     61
CONECT      N1     3 C1   C2   C3
CONECT      C7     4 C9   N5   H71  H72
CONECT      C13    3 C14  C9   H13
CONECT      C15    3 C12  C11  H15
CONECT      C21    3 C24  C25  O30
CONECT      C22    3 C2   C25  H22
CONECT      C24    3 C21  C23  H24
CONECT     CL16    1 C12
CONECT      C12    3 C15 CL16  C9
CONECT      C11    3 C15  C14  H11
CONECT      C14    3 C13  C11  H14
CONECT      C9     3 C7   C13  C12
CONECT      N5     3 C7   C1   HN5
CONECT      C1     3 N1   N5   O4
CONECT      O4     1 C1
CONECT      C2     3 N1   C22  C23
CONECT      C25    3 C21  C22  H25
CONECT      O30    2 C21  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C23    3 C24  C2   H23
CONECT      C3     3 N1   C35  N42
CONECT      C35    3 C3   C37  H35
CONECT      C37    3 C35  N39  H37
CONECT      N39    2 C37  C41
CONECT      C41    3 N39  N42  N36
CONECT      N42    2 C3   C41
CONECT      N36    3 C41  C43 HN36
CONECT      C43    4 N36  C45  C47  H43
CONECT      C45    4 C43 H451 H452 H453
CONECT      C47    4 C43  C53  O52  C51
CONECT      C53    4 C47 H531 H532 H533
CONECT      O52    2 C47 HO52
CONECT      C51    4 C47 H511 H512 H513
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      HN5    1 N5
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H23    1 C23
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     HN36    1 N36
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HO52    1 O52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    LIC             61
HETSYN     LIC 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LIC 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPR
HETNAM   2 LIC OPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA
FORMUL      LIC    C24 H28 Cl1 N5 O3

RESIDUE   LID     43
CONECT      C5     3 N14  N6   N4
CONECT      C8     3 N12  N7   N9
CONECT      C10    4 N7   C11 H101 H102
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  C21  C25
CONECT      C15    3 C20  C16  N14
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  F27
CONECT      C21    3 C13  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      F28    1 C16
CONECT      C16    3 C15  C17  F28
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      F27    1 C20
CONECT      N14    3 C5   C15  H14
CONECT      N6     2 C5   C1
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N7   C2
CONECT      N7     3 C8   C10  C3
CONECT      C11    4 C10 H111 H112 H113
CONECT      C2     3 C3   C1   N9
CONECT      C1     3 N6   C2   H1
CONECT      N9     2 C8   C2
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C13  C24 CL26
CONECT     CL26    1 C25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H1     1 C1
CONECT      H23    1 C23
END   
HET    LID             43
HETSYN     LID 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
HETNAM     LID 8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-E
HETNAM   2 LID THYL-9H-PURINE-1,7-DIIUM
FORMUL      LID    C19 H15 Cl1 F2 N6

RESIDUE   LIE     45
CONECT      C5     3 N2   N4   O9
CONECT      C6     3 C3   N8   N2
CONECT      C7     4 C26  N8   C25  H7
CONECT      C10    3 N12  N11  N8
CONECT      N12    3 C10  C34 HN12
CONECT      C13    3 C15  O9   C16
CONECT      C15    3 C13  F19  C18
CONECT      C17    3 C14  C16  H17
CONECT      C26    4 C7  H261 H262 H263
CONECT      F40    1 C36
CONECT      C36    3 F40  C39  C34
CONECT      C39    3 C36  C35  H39
CONECT      C35    3 C39  C38  H35
CONECT      C38    3 C35  C37  H38
CONECT      C37    3 C38  C34  H37
CONECT      C34    3 N12  C36  C37
CONECT      N11    2 C10  C3
CONECT      C3     3 C6   N11  C1
CONECT      C1     3 C3   N4   H1
CONECT      N8     3 C6   C7   C10
CONECT      C25    4 C7  H251 H252 H253
CONECT      N2     2 C5   C6
CONECT      N4     2 C5   C1
CONECT      O9     2 C5   C13
CONECT      F19    1 C15
CONECT      C18    3 C15  C14  H18
CONECT      C14    3 C17  C18  H14
CONECT      C16    3 C13  C17  F20
CONECT      F20    1 C16
CONECT      H7     1 C7
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H39    1 C39
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H18    1 C18
CONECT      H14    1 C14
END   
HET    LIE             45
HETNAM     LIE 2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-
HETNAM   2 LIE 9H-PURIN-8-AMINE
FORMUL      LIE    C20 H16 F3 N5 O1

RESIDUE   LIF     58
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   F11  C7
CONECT      F11    1 C8
CONECT      C7     3 C6   C8   N12
CONECT      N12    3 C7   C13  H12
CONECT      C13    3 N12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  C23  C30
CONECT      C23    3 C22  C32  O24
CONECT      C32    3 C23  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  O38
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      O38    2 C35  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  N26  C30
CONECT      N26    2 C25  C27
CONECT      C30    3 C22  C25  C29
CONECT      C29    3 C30  N31  N28
CONECT      N31    3 C29 H311 H312
CONECT      N28    2 C29  C27
CONECT      C27    3 N26  N28  H27
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 N12
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H311    1 N31
CONECT     H312    1 N31
CONECT      H27    1 C27
END   
HET    LIF             58
HETSYN     LIF N-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMID
HETSYN   2 LIF IN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]
HETSYN   3 LIF UREA
HETNAM     LIF N-{4-[4-AMINO-6-(4-METHOXYPHENYL)FURO[2,3-D]PYRIMIDIN-5
HETNAM   2 LIF -YL]PHENYL}-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
FORMUL      LIF    C27 H19 F4 N5 O3

RESIDUE   LIG     29
CONECT      N1     3 N3   C6   HN1
CONECT      N3     2 N1   C4
CONECT      C4     3 N3   C5   C21
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C15
CONECT      C8     3 C7   C10  HC8
CONECT      C10    3 C8   N12 HC10
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C15 HC13
CONECT      C15    3 C7   C13 HC15
CONECT      C17    4 C5   C20 H171 H172
CONECT      C20    3 C17  C21  C28
CONECT      C21    3 C4   C20  C22
CONECT      C22    3 C21  C24 HC22
CONECT      C24    3 C22  C26 HC24
CONECT      C26    3 C24  C28 HC26
CONECT      C28    3 C20  C26 HC28
CONECT      HN1    1 N1
CONECT      HC8    1 C8
CONECT     HC10    1 C10
CONECT     HC13    1 C13
CONECT     HC15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HC22    1 C22
CONECT     HC24    1 C24
CONECT     HC26    1 C26
CONECT     HC28    1 C28
END   
HET    LIG             29
HETNAM     LIG 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
FORMUL      LIG    C15 H11 N3

RESIDUE   LIH     42
CONECT      C4A    3 C4   C8A  C5
CONECT      C4     3 C4A  N3   N4
CONECT      C2     3 N3   N1   N2
CONECT      C8A    3 C4A  N1   N8
CONECT      C5     3 C4A  C6   C5A
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H71
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C5'    3 C6'  C4X  N10
CONECT      C6'    3 C5'  C7' H6'1
CONECT      C7'    3 C6'  C8' H7'1
CONECT      C8'    3 C7'  C8X H8'1
CONECT      C9     4 C6   N10  H91  H92
CONECT      C4'    3 C4X  C3' H4'1
CONECT      C4X    3 C5'  C4'  C8X
CONECT      C8X    3 C8'  C4X  N1'
CONECT      C2'    3 C3'  N1' H2'1
CONECT      C3'    3 C4'  C2' H3'1
CONECT      N3     2 C4   C2
CONECT      N1     2 C2   C8A
CONECT      N8     2 C8A  C7
CONECT      N1'    2 C8X  C2'
CONECT      N10    3 C5'  C9  H101
CONECT      N4     3 C4   H41  H42
CONECT      N2     3 C2   H21  H22
CONECT      H71    1 C7
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     H6'1    1 C6'
CONECT     H7'1    1 C7'
CONECT     H8'1    1 C8'
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H4'1    1 C4'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H101    1 N10
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    LIH             42
HETSYN     LIH SRI-9439
HETNAM     LIH 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[
HETNAM   2 LIH 2,3-D]PYRIMIDINE
FORMUL      LIH    C18 H17 N7

RESIDUE   LII     44
CONECT      C4A    3 C4   C8A  C5
CONECT      C4     3 C4A  N3   N4
CONECT      C2     3 N3   N1   N16
CONECT      C8A    3 C4A  N1   N8
CONECT      C5     3 C4A  C6   C5A
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H71
CONECT      C5A    4 C5   H51  H52  H53
CONECT      C9     3 C6   C10  H91
CONECT      C1'    3 C2'  C6'  C10
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      C10    3 C9   C1' H101
CONECT      C2X    4 O2' H2A1 H2A2 H2A3
CONECT      C5X    4 O5' H5'1 H5'2 H5'3
CONECT      N3     2 C4   C2
CONECT      N1     2 C2   C8A
CONECT      N8     2 C8A  C7
CONECT      N4     3 C4   H41  H42
CONECT      N16    3 C2  H161 H162
CONECT      O2'    2 C2'  C2X
CONECT      O5'    2 C5'  C5X
CONECT      H71    1 C7
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H53    1 C5A
CONECT      H91    1 C9
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H101    1 C10
CONECT     H2A1    1 C2X
CONECT     H2A2    1 C2X
CONECT     H2A3    1 C2X
CONECT     H5'1    1 C5X
CONECT     H5'2    1 C5X
CONECT     H5'3    1 C5X
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    LII             44
HETSYN     LII SRI-9662
HETNAM     LII (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5
HETNAM   2 LII -METHYLPYRIDO[2,3-D]PYRIMIDINE
FORMUL      LII    C18 H19 N5 O2

RESIDUE   LIJ     96
CONECT      C4     4 C5   H41  H42  H43
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C3   S8   H7
CONECT      C10    4 C9   C11  N40  H10
CONECT      N12    3 C13  C11 HN12
CONECT      C13    4 N12  C21  C14  H13
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  C22  O21  H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C26    3 C25  C27  H26
CONECT      C28    3 C27  C29  H28
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C7   C2   H31  H32
CONECT      S8     4 C7   O8B  O8A  C9
CONECT      O8B    1 S8
CONECT      O8A    1 S8
CONECT      C9     4 C10  S8   H91  H92
CONECT      C11    3 C10  N12  O11
CONECT      O11    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O21    2 C21 HO21
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C24  C26  C30
CONECT      C27    3 C26  C28  O27
CONECT      O27    2 C27  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 O27 H311 H312 H313
CONECT      N40    3 C10  C41 HN40
CONECT      C41    3 N40  O42  O43
CONECT      O42    1 C41
CONECT      O43    2 C41  C44
CONECT      C44    4 O43  C45 H441 H442
CONECT      C45    3 C44  C46  C50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C45  C49  H50
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT     HN23    1 N23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HN40    1 N40
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
END   
HET    LIJ             96
HETNAM     LIJ BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHO
HETNAM   2 LIJ XYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)S
HETNAM   3 LIJ ULFONYL]METHYL}ETHYL]CARBAMATE
FORMUL      LIJ    C36 H49 N3 O7 S1

RESIDUE   LIK     34
CONECT      O1     2 C21  HO1
CONECT      C21    3 O1   O2   C14
CONECT      O2     1 C21
CONECT      C14    4 C21  C12 H141 H142
CONECT      C12    3 C14  CC1  C7
CONECT      CC1    3 C12 HC11 HC12
CONECT      C7     4 C12  C1   H71  H72
CONECT      C1     4 C7   C2   H11  H12
CONECT      C2     3 C1   CC3  C3
CONECT      CC3    3 C2  HC31 HC32
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      HO1    1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC11    1 CC1
CONECT     HC12    1 CC1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    LIK             34
HETNAM     LIK 3,6-BIS(METHYLENE)DECANOIC ACID
FORMUL      LIK    C12 H20 O2

RESIDUE   LIL     86
CONECT      C1E    3 C2E  O1E  O3E
CONECT      C2E    4 C1E  C3E H2E1 H2E2
CONECT      C3E    4 C2E  C4E  O2E H3E1
CONECT      C4E    4 C3E  C5E H4E1 H4E2
CONECT      C5E    4 C4E  C6E H5E1 H5E2
CONECT      C6E    4 C5E  C7E H6E1 H6E2
CONECT      C7E    4 C6E  C8E H7E1 H7E2
CONECT      C8E    4 C7E  C9E H8E1 H8E2
CONECT      C9E    4 C8E  C0S H9E1 H9E2
CONECT      C0S    4 C9E  C1S H0S1 H0S2
CONECT      C1S    4 C0S  C2S H1S1 H1S2
CONECT      C2S    4 C1S  C3S H2S1 H2S2
CONECT      C3S    4 C2S  C4S H3S1 H3S2
CONECT      C4S    4 C3S  C5S H4S1 H4S2
CONECT      C5S    4 C4S H5S1 H5S2 H5S3
CONECT      O1E    1 C1E
CONECT      O2E    2 C3E  C1F
CONECT      C1F    3 O2E  C2F  O1F
CONECT      C2F    4 C1F  C3F H2F1 H2F2
CONECT      C3F    4 C2F  C4F H3F1 H3F2
CONECT      C4F    4 C3F  C5F H4F1 H4F2
CONECT      C5F    4 C4F  C6F H5F1 H5F2
CONECT      C6F    4 C5F  C7F H6F1 H6F2
CONECT      C7F    4 C6F  C8F H7F1 H7F2
CONECT      C8F    4 C7F  C9F H8F1 H8F2
CONECT      C9F    4 C8F  C0T H9F1 H9F2
CONECT      C0T    4 C9F  C1T H0T1 H0T2
CONECT      C1T    4 C0T  C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T H3T1 H3T2 H3T3
CONECT      O1F    1 C1F
CONECT      O3E    2 C1E  HO3
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H3E1    1 C3E
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H7E1    1 C7E
CONECT     H7E2    1 C7E
CONECT     H8E1    1 C8E
CONECT     H8E2    1 C8E
CONECT     H9E1    1 C9E
CONECT     H9E2    1 C9E
CONECT     H0S1    1 C0S
CONECT     H0S2    1 C0S
CONECT     H1S1    1 C1S
CONECT     H1S2    1 C1S
CONECT     H2S1    1 C2S
CONECT     H2S2    1 C2S
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT     H4S1    1 C4S
CONECT     H4S2    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT     H5S3    1 C5S
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H4F1    1 C4F
CONECT     H4F2    1 C4F
CONECT     H5F1    1 C5F
CONECT     H5F2    1 C5F
CONECT     H6F1    1 C6F
CONECT     H6F2    1 C6F
CONECT     H7F1    1 C7F
CONECT     H7F2    1 C7F
CONECT     H8F1    1 C8F
CONECT     H8F2    1 C8F
CONECT     H9F1    1 C9F
CONECT     H9F2    1 C9F
CONECT     H0T1    1 C0T
CONECT     H0T2    1 C0T
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT     H3T3    1 C3T
CONECT      HO3    1 O3E
END   
HET    LIL             86
HETNAM     LIL 2-TRIDECANOYLOXY-PENTADECANOIC ACID
FORMUL      LIL    C28 H54 O4

RESIDUE   LIM     46
CONECT      C1J    3 C2J  O1J  O3J
CONECT      C2J    4 C1J  C3J H2J1 H2J2
CONECT      C3J    3 C2J  C4J  O2J
CONECT      C4J    4 C3J  C5J H4J1 H4J2
CONECT      C5J    4 C4J  C6J H5J1 H5J2
CONECT      C6J    4 C5J  C7J H6J1 H6J2
CONECT      C7J    4 C6J  C8J H7J1 H7J2
CONECT      C8J    4 C7J  C9J H8J1 H8J2
CONECT      C9J    4 C8J  C0X H9J1 H9J2
CONECT      C0X    4 C9J  C1X H0X1 H0X2
CONECT      C1X    4 C0X  C2X H1X1 H1X2
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C2X  C4X H3X1 H3X2
CONECT      C4X    4 C3X  C5X H4X1 H4X2
CONECT      C5X    4 C4X H5X1 H5X2 H5X3
CONECT      O1J    1 C1J
CONECT      O2J    1 C3J
CONECT      O3J    2 C1J  HO3
CONECT     H2J1    1 C2J
CONECT     H2J2    1 C2J
CONECT     H4J1    1 C4J
CONECT     H4J2    1 C4J
CONECT     H5J1    1 C5J
CONECT     H5J2    1 C5J
CONECT     H6J1    1 C6J
CONECT     H6J2    1 C6J
CONECT     H7J1    1 C7J
CONECT     H7J2    1 C7J
CONECT     H8J1    1 C8J
CONECT     H8J2    1 C8J
CONECT     H9J1    1 C9J
CONECT     H9J2    1 C9J
CONECT     H0X1    1 C0X
CONECT     H0X2    1 C0X
CONECT     H1X1    1 C1X
CONECT     H1X2    1 C1X
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT     H3X1    1 C3X
CONECT     H3X2    1 C3X
CONECT     H4X1    1 C4X
CONECT     H4X2    1 C4X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT     H5X3    1 C5X
CONECT      HO3    1 O3J
END   
HET    LIM             46
HETNAM     LIM 3-OXO-PENTADECANOIC ACID
FORMUL      LIM    C15 H28 O3

RESIDUE   LIN     13
CONECT      C1I    3 C2I  O1I  O3I
CONECT      C2I    4 C1I  C3I H2I1 H2I2
CONECT      C3I    3 C2I  C4I  O2I
CONECT      C4I    4 C3I H4I1 H4I2 H4I3
CONECT      O1I    1 C1I
CONECT      O2I    1 C3I
CONECT      O3I    2 C1I  HO3
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H4I1    1 C4I
CONECT     H4I2    1 C4I
CONECT     H4I3    1 C4I
CONECT      HO3    1 O3I
END   
HET    LIN             13
HETNAM     LIN 3-OXO-BUTYRIC ACID
FORMUL      LIN    C4 H6 O3

RESIDUE   LIO    110
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
xxCONECT     HOP1    1 O1P
END   
HET    LIO            110
HETNAM     LIO [1-PENTADECANOYL-2-DECANOYL-GLYCEROL-3-YL]PHOSPHONYL CH
HETNAM   2 LIO OLINE
FORMUL      LIO    C33 H67 N1 O8 P1 1+

RESIDUE   LIP     27
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      P1     4 O1   O7   O8   O9
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      O9     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    LIP             27
HETNAM     LIP L-MYO-INOSITOL-1-PHOSPHATE
FORMUL      LIP    C6 H11 O9 P1 2-

RESIDUE   LIQ     87
CONECT      C7     4 C3   S8   H71  H72
CONECT      C10    4 C9   C11  N40  H10
CONECT      N12    3 C13  C11 HN12
CONECT      C13    4 N12  C21  C14  H13
CONECT      C15    3 C20  C14  C16
CONECT      C17    3 C16  C18  F17
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C13  C22  O4   H21
CONECT      C22    4 C21  N23 H221 H222
CONECT      C24    4 N23  C25 H241 H242
CONECT      C26    3 C25  C27  H26
CONECT      C28    4 C27  C32 H281 H282
CONECT      C1     4 C1A  C2   H11  H12
CONECT      C1A    4 C1  H1A1 H1A2 H1A3
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C7   C2  H31A  H32
CONECT      S8     4 C7   O1   O2   C9
CONECT      O1     1 S8
CONECT      O2     1 S8
CONECT      C9     4 C10  S8   H91  H92
CONECT      C11    3 C10  N12  O3
CONECT      O3     1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  F19
CONECT      O4     2 C21  HO4
CONECT      N23    3 C22  C24 HN23
CONECT      C25    3 C24  C26  C31
CONECT      C27    3 C26  C28  C29
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      C32    4 C28 H321 H322 H323
CONECT      N40    3 C10  C41 HN40
CONECT      C41    3 N40  O5   C43
CONECT      O5     1 C41
CONECT      F19    1 C19
CONECT      F17    1 C17
CONECT      C43    3 C41  C45  C48
CONECT      C45    3 C43  N44  H45
CONECT      N44    2 C45  C46
CONECT      C46    3 N44  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C43  C47  H48
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT     HN23    1 N23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HN40    1 N40
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
END   
HET    LIQ             87
HETNAM     LIQ N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLB
HETNAM   2 LIQ ENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSUL
HETNAM   3 LIQ FONYL)METHYL]ETHYL}NICOTINAMIDE
FORMUL      LIQ    C33 H42 F2 N4 O5 S1

RESIDUE   LIR     48
CONECT      C4     3 C3   N5   O10
CONECT      C7     3 N12  N6   N8
CONECT      N12    3 C7   C13  C17
CONECT      C13    4 N12  C14 H131 H132
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 N12  C16 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    2 C25  N27
CONECT      C1     3 C2   N5   O9
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C4   C2   N8
CONECT      N5     3 C4   C1   C11
CONECT      N6     3 C7   C2   C19
CONECT      N8     3 C7   C3   HN8
CONECT      O9     1 C1
CONECT      O10    1 C4
CONECT      C11    4 N5  H111 H112 H113
CONECT      C14    4 C13  C15  N18  H14
CONECT      C16    4 C15  C17 H161 H162
CONECT      N18    3 C14 H181 H182
CONECT      C19    4 C20  N6  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  C26
CONECT      N27    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
END   
HET    LIR             48
HETNAM     LIR 2-[(3S)-3-AMINOPIPERIDIN-1-YL]-1-(2-CYANOBENZYL)-5-METH
HETNAM   2 LIR YL-4,6-DIOXO-3,4,5,6-TETRAHYDROPYRROLO[3,4-D]IMIDAZOL-1
HETNAM   3 LIR -IUM
FORMUL      LIR    C19 H21 N6 O2 1+

RESIDUE   LIS     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD   OD1  HG
CONECT      C      3 CA   O    OXT
CONECT      CD     4 CG   OD1 HDC1 HDC2
CONECT      O      2 C    H
CONECT      OXT    1 C
CONECT      OD1    2 CG   CD
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HG     1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      H      1 O
END   
HET    LIS             18
HETSYN     LIS 3-OXIRAN-2YLALANINE
HETNAM     LIS (2S,4S)-2-AMINO-4,5-EPOXIPENTANOIC ACID
FORMUL      LIS    C5 H9 N1 O3

RESIDUE   LIT     23
CONECT      C1     3 C2   O15  N16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O15
CONECT      C5     3 C4   N6   O14
CONECT      N6     2 C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   S9   O14
CONECT      S9     2 C8   C10
CONECT      C10    4 S9   C11 H101 H102
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      O14    2 C5   C8
CONECT      O15    2 C1   C4
CONECT      N16    3 C1   O17  O18
CONECT      O17    1 N16
CONECT      O18    1 N16
CONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    LIT             23
HETNAM     LIT {[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC 
HETNAM   2 LIT ACID
FORMUL      LIT    C8 H5 N3 O6 S1

RESIDUE   LIU     77
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3   C7   C8
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 C1   N5   H61  H62
CONECT      C7     4 C2   H71  H72  H73
CONECT      C8     4 C2   H81  H82  H83
CONECT      C9     3 N5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  S18 HN17
CONECT      S18    4 N17  C19  O38  O39
CONECT      C19    3 S18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N35
CONECT      C22    3 C21  C23  N25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N25    3 C22  C26 HN25
CONECT      C26    4 N25  C27  C40  C41
CONECT      C27    4 C26  S28 H271 H272
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      N35    3 C21  O36  O37
CONECT      O36    1 N35
CONECT      O37    1 N35
CONECT      O38    1 S18
CONECT      O39    1 S18
CONECT      C40    4 C26 H401 H402 H403
CONECT      C41    4 C26 H411 H412 H413
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    LIU             77
HETNAM     LIU N-[(4-{[1,1-dimethyl-2-(phenylthio)ethyl]amino}-3-nitro
HETNAM   2 LIU phenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamid
HETNAM   3 LIU e
FORMUL      LIU    C30 H36 N4 O5 S2

RESIDUE   LIV    107
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  H3
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61  H61
CONECT      C12    4 N12  C62  C22  H12
CONECT      N12    3 C12 H121 H122
CONECT      C62    4 C12  O62  C52  H62
CONECT      O62    2 C62  H2
CONECT      C52    4 C62  O52  C42  H52
CONECT      O52    2 C52  C13
CONECT      C42    4 O11  C52  C32  H42
CONECT      C32    4 C42  N32  C22  H32
CONECT      N32    3 C32 H321 H322
CONECT      C22    4 C12  C32 H221 H222
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H1
CONECT      C33    4 C23  C43  O33  H33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53  H53
CONECT      C44    4 O44  C34  C54  H44
CONECT      O44    2 C44  C15
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34  H4
CONECT      C24    4 C34  N24  C14  H24
CONECT      N24    3 C24 H241 H242
CONECT      C14    4 C24  O33  O54  H14
CONECT      O33    2 C33  C14
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H11A H12A
CONECT      N64    3 C64 H641 H642
CONECT      C15    4 O44  C25  O55  H15
CONECT      C25    4 C15  C35  O25  H25
CONECT      C35    4 C25  C45  O35  H35
CONECT      C45    4 C35  C55  O45  H45
CONECT      C55    4 C45  C65  O55  H55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O25    2 C25  H7
CONECT      O35    2 C35  H6
CONECT      O45    2 C45  H5
CONECT      O55    2 C15  C55
CONECT      O65    2 C65  H65
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H41    1 C41
CONECT      H3     1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H62    1 C62
CONECT      H2     1 O62
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H1     1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H53    1 O53
CONECT      H44    1 C44
CONECT      H34    1 C34
CONECT      H4     1 O34
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H14    1 C14
CONECT      H54    1 C54
CONECT     H11A    1 C64
CONECT     H12A    1 C64
CONECT     H641    1 N64
CONECT     H642    1 N64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H7     1 O25
CONECT      H6     1 O35
CONECT      H5     1 O45
CONECT      H65    1 O65
END   
HET    LIV            107
HETSYN     LIV LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRAN
HETSYN   2 LIV OSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO
HETSYN   3 LIV -2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-RIBOFURAN
HETSYN   4 LIV OSYL-(1,5)-2-DEOXY-D-STREPTAMINE
HETNAM     LIV (2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOME
HETNAM   2 LIV THYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-
HETNAM   3 LIV 2-((2S,3R,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TE
HETNAM   4 LIV TRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HY
HETNAM   5 LIV DROXY-2-(HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDR
HETNAM   6 LIV OXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETR
HETNAM   7 LIV AHYDRO-2H-PYRAN-3,4,5-TRIOL
FORMUL      LIV    C29 H55 N5 O18

RESIDUE   LIW     93
CONECT      C      3 C1   C5   H
CONECT      C1     3 C    C2   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C    C4   H5
CONECT      N      3 C1   C8   C11
CONECT      C6     3 C4   N1   O
CONECT      N1     3 C6   S    HN1
CONECT      S      4 N1   C7   O1   O2
CONECT      C7     3 S    C13  C17
CONECT      C8     4 N    C9   H81  H82
CONECT      C9     4 C8   N2   H91  H92
CONECT      N2     3 C9   C10  C12
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 N    C10 H111 H112
CONECT      C12    4 N2   C32 H121 H122
CONECT      O      1 C6
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C13    3 C7   C14  H13
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C7   C16  H17
CONECT      N3     3 C14  O3   O4
CONECT      O3     1 N3
CONECT      O4     1 N3
CONECT      N4     3 C15  C18  HN4
CONECT      C18    4 N4   C19  C20  C27
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  S1  H201 H202
CONECT      S1     2 C20  C21
CONECT      C21    3 S1   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C18 H271 H272 H273
CONECT      C28    3 C29  C33  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C12  C31  C33
CONECT      C33    3 C28  C32  C39
CONECT      C34    3 C35  C39  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C33  C34  C38
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    LIW             93
HETNAM     LIW 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-D
HETNAM   2 LIW IMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFON
HETNAM   3 LIW YL]BENZAMIDE
FORMUL      LIW    C40 H41 N5 O5 S2

RESIDUE   LIX     82
CONECT      N1     2 C1   C2
CONECT      N3     3 C20  C1   HN3
CONECT      C4     3 C1   C3   C12
CONECT      C5     4 C6   C3   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  N5   C9
CONECT      C13    4 C14 H131 H132 H133
CONECT      C15    3 N5   O3   C14
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  N6  H211 H212
CONECT      C22    4 C14 H221 H222 H223
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C32  C27
CONECT      C28    3 C27  C23  H28
CONECT      O5     1 S1
CONECT      S1     4 O5   O4   C30  N6
CONECT      O4     1 S1
CONECT      C30    3 S1   C29  C31
CONECT      C29    3 C30  C25  H29
CONECT      C25    3 C24  C26  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C26  C31  H32
CONECT      C27    3 C26  C28  H27
CONECT      C23    3 C24  C28  H23
CONECT      N6     3 C21  S1   HN6
CONECT      C1     3 N1   N3   C4
CONECT      C3     3 C4   C5   N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT      C12    3 C4   C7   C11
CONECT      C11    3 C10  C12  H11
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 C17  N5  H161 H162
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT      O3     1 C15
CONECT      C14    4 C13  C15  C22  O2
CONECT      O2     2 C14  C9
CONECT      C9     3 C8   C10  O2
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      HN6    1 N6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    LIX             82
HETNAM     LIX N-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMET
HETNAM   2 LIX HYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-
HETNAM   3 LIX 4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE
FORMUL      LIX    C32 H38 N6 O5 S1

RESIDUE   LIY     62
CONECT      N1     2 C1   C2
CONECT      N3     3 C1  HN31 HN32
CONECT      C4     3 C1   C3   C12
CONECT      C6     4 C20  C3   H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  C9   N5
CONECT      C13    4 C9   C14 H131 H132
CONECT      C15    4 C21  C14  N5   H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 C6  H201 H202 H203
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C21  C25  H26
CONECT      C1     3 N1   N3   C4
CONECT      C3     3 C4   C6   N2
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N4
CONECT      N4     3 C2  HN41 HN42
CONECT      C12    3 C4   C7   C11
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C8   C10  C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      N5     3 C10  C15  C16
CONECT      C16    4 C17  N5  H161 H162
CONECT      C18    4 C17  O1  H181 H182
CONECT      O1     2 C18  C19
CONECT      C19    4 O1  H191 H192 H193
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    LIY             62
HETNAM     LIY 6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TE
HETNAM   2 LIY TRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE
FORMUL      LIY    C25 H31 N5 O1

RESIDUE   LIZ     94
CONECT      N1     3 C4   C11  C2
CONECT      N3     3 C8   C10  C14
CONECT      C4     4 N1   C3   H4   H4A
CONECT      C5     3 C6   O6   O5
CONECT      C6     4 C5   N2   H6   H6A
CONECT      C7     3 C8   O7   O8
CONECT      C8     4 N3   C7   H8   H8A
CONECT      C10    4 N3   C9   H10 H10A
CONECT      C13    4 C15  C14  N2   H13
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N4
CONECT      C24    3 C19  C23  H24
CONECT      C26    3 N4   S1   N5
CONECT      C28    4 N5   C29  C30  C27
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     3 C10  O10  O9
CONECT      O10    2 C9  HO10
CONECT      O9     1 C9
CONECT      C14    4 N3   C13  C18  H14
CONECT      C18    4 C17  C14  H18 H18A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      N2     3 C6   C13  C12
CONECT      O6     2 C5   HO6
CONECT      O5     1 C5
CONECT      C12    4 N2   C11  H12 H12A
CONECT      C11    4 N1   C12  C25  H11
CONECT      C3     3 C4   O4   O3
CONECT      O4     2 C3   HO4
CONECT      O3     1 C3
CONECT      C2     4 N1   C1   H2   H2A
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C25    4 C11  C19  H25 H25A
CONECT      C19    3 C20  C24  C25
CONECT      C23    3 C22  C24  H23
CONECT      N4     3 C22  C26  HN4
CONECT      S1     1 C26
CONECT      N5     3 C26  C28  HN5
CONECT      C29    4 C28  O11  H29 H29A
CONECT      O11    2 C29 HO11
CONECT      C30    4 C28  O12  H30 H30A
CONECT      O12    2 C30 HO12
CONECT      C27    4 C28  O13  H27 H27A
CONECT      O13    2 C27 HO13
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      HO8    1 O8
CONECT     HO10    1 O10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HO6    1 O6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO1    1 O1
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HO11    1 O11
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO12    1 O12
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO13    1 O13
END   
HET    LIZ             94
HETNAM     LIZ N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2
HETNAM   2 LIZ R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bi
HETNAM   3 LIZ s(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl
HETNAM   4 LIZ }glycine
FORMUL      LIZ    C30 H45 N5 O13 S1

RESIDUE   LJ1     33
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAM    3 CAA  CAK  CAQ
CONECT      CAK    3 CAM  CAP  HAK
CONECT      CAQ    3 CAM  OAC  CAN
CONECT      OAC    2 CAQ HOAC
CONECT      CAN    3 CAQ  CAB  CAL
CONECT      CAB    4 CAN  HAB HABA HABB
CONECT      CAL    3 CAN  CAP  HAL
CONECT      CAP    3 CAK  CAL  CAE
CONECT      CAE    3 CAP  CAD  HAE
CONECT      CAD    3 CAE  CAO  HAD
CONECT      CAO    3 CAD  CAI  CAJ
CONECT      CAI    3 CAO  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAO  CAH  HAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT     HOAC    1 OAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    LJ1             33
HETSYN     LJ1 3,5-Dimethyl-4-hydroxystilbene
HETNAM     LJ1 2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
FORMUL      LJ1    C16 H16 O1

RESIDUE   LJ2     27
CONECT      CAK    3 CAM  CAQ  HAK
CONECT      CAM    3 CAK BRAB  CAO
CONECT     BRAB    1 CAM
CONECT      CAO    3 CAM  OAA  CAN
CONECT      OAA    2 CAO HOAA
CONECT      CAN    3 CAO BRAC  CAL
CONECT     BRAC    1 CAN
CONECT      CAL    3 CAN  CAQ  HAL
CONECT      CAQ    3 CAK  CAL  CAE
CONECT      CAE    3 CAQ  CAD  HAE
CONECT      CAD    3 CAE  CAP  HAD
CONECT      CAP    3 CAD  CAI  CAJ
CONECT      CAI    3 CAP  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAP  CAH  HAJ
CONECT      HAK    1 CAK
CONECT     HOAA    1 OAA
CONECT      HAL    1 CAL
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    LJ2             27
HETSYN     LJ2 3,5-Dibromo-4-hydroxystilbene
HETNAM     LJ2 2,6-dibromo-4-[(E)-2-phenylethenyl]phenol
FORMUL      LJ2    C14 H10 Br2 O1

RESIDUE   LJ3     23
CONECT      CAI    3 CAL  CAO  HAI
CONECT      CAL    3 CAI BRAB  CAK
CONECT     BRAB    1 CAL
CONECT      CAK    3 CAL  OAA  CAM
CONECT      OAA    2 CAK HOAA
CONECT      CAM    3 CAK BRAC  CAJ
CONECT     BRAC    1 CAM
CONECT      CAJ    3 CAM  CAO  HAJ
CONECT      CAO    3 CAI  CAJ  CAN
CONECT      CAN    3 CAO  CAG  CAH
CONECT      CAG    3 CAN  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAN  CAF  HAH
CONECT      HAI    1 CAI
CONECT     HOAA    1 OAA
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    LJ3             23
HETSYN     LJ3 3,5-Dibromo-4-hydroxybiphenyl
HETNAM     LJ3 3,5-dibromobiphenyl-4-ol
FORMUL      LJ3    C12 H8 Br2 O1

RESIDUE   LJ4     24
CONECT      CAI    3 CAL  CAO  HAI
CONECT      CAL    3 CAI BRAB  CAP
CONECT     BRAB    1 CAL
CONECT      CAP    3 CAL  OAA  CAM
CONECT      OAA    2 CAP HOAA
CONECT      CAM    3 CAP BRAC  CAJ
CONECT     BRAC    1 CAM
CONECT      CAJ    3 CAM  CAO  HAJ
CONECT      CAO    3 CAI  CAJ  OAK
CONECT      OAK    2 CAO  CAN
CONECT      CAN    3 OAK  CAG  CAH
CONECT      CAG    3 CAN  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAN  CAF  HAH
CONECT      HAI    1 CAI
CONECT     HOAA    1 OAA
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    LJ4             24
HETSYN     LJ4 1,3-Dibromo-2-hydroxy-5-phenoxybenzene
HETNAM     LJ4 2,6-dibromo-4-phenoxyphenol
FORMUL      LJ4    C12 H8 Br2 O2

RESIDUE   LJ5     27
CONECT      CAJ    3 CAO  CAN  HAJ
CONECT      CAO    3 CAJ BRAC  CAR
CONECT     BRAC    1 CAO
CONECT      CAR    3 CAO  OAB  CAP
CONECT      OAB    2 CAR HOAB
CONECT      CAP    3 CAR BRAD  CAK
CONECT     BRAD    1 CAP
CONECT      CAK    3 CAP  CAN  HAK
CONECT      CAN    3 CAJ  CAK  NAL
CONECT      NAL    3 CAN  CAM HNAL
CONECT      CAM    3 NAL  OAA  CAQ
CONECT      OAA    1 CAM
CONECT      CAQ    3 CAM  CAH  CAI
CONECT      CAH    3 CAQ  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAQ  CAG  HAI
CONECT      HAJ    1 CAJ
CONECT     HOAB    1 OAB
CONECT      HAK    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    LJ5             27
HETNAM     LJ5 N-(3,5-dibromo-4-hydroxyphenyl)benzamide
FORMUL      LJ5    C13 H9 Br2 N1 O2

RESIDUE   LJ9     49
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    3 C02  N04  C11
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C20
CONECT      C06    3 N05  C07  C11
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  N12
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C03  C06  C10
CONECT      N12    3 C08  C13  C19
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  C18  H14
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C14  C17  C19  H18
CONECT      C19    4 N12  C18  H19 H19A
CONECT      C20    3 N05  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    LJ9             49
HETNAM     LJ9 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H
HETNAM   2 LJ9 )-yl]-1-phenyl-1H-indazole
FORMUL      LJ9    C21 H24 N4

RESIDUE   LJE     50
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C7
CONECT      N1     2 C9   C10
CONECT      O1     2 C16  C18
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C7
CONECT      N2     2 C10  C11
CONECT      O2     1 C8
CONECT      C3     3 C2   C4   C7
CONECT      F3     1 C7
CONECT      N3     2 C16  C17
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C8   C21  HN4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 F1   F2   C3   F3
CONECT      C8     3 O2   N4   C5
CONECT      C9     3 N1   C12  C15
CONECT      C10    3 N1   N2   H10
CONECT      C11    3 N2   C12  H11
CONECT      C12    3 C9   C11  H12
CONECT      C13    3 C14  C17  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 O1   N3   C15
CONECT      C17    3 N3   C13  H17
CONECT      C18    3 O1   C19  C23
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N4   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C19  H24 H24A H24B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    LJE             50
HETNAM     LJE N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl
HETNAM   2 LJE }-3-(trifluoromethyl)benzamide
FORMUL      LJE    C24 H17 F3 N4 O2

RESIDUE   LJF     59
CONECT      C10    3 N4   H10 H10A
CONECT      N4     2 C10  C1
CONECT      C1     3 N4   N1   N2
CONECT      N1     2 C1   C2
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   C3   H4
CONECT      C3     3 C4   F1   C2
CONECT      F1     1 C3
CONECT      C2     3 N1   C3   C5
CONECT      C5     3 C2   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N3   H8
CONECT      N3     2 C8   C9
CONECT      C9     3 C5   N3   O1
CONECT      O1     2 C9   C11
CONECT      C11    3 O1   C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  N5
CONECT      N5     3 C14  C17  HN5
CONECT      C17    3 N5   O2   C18
CONECT      O2     1 C17
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  N6
CONECT      N6     3 C19  C24  HN6
CONECT      C24    3 N6   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN5    1 N5
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN6    1 N6
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    LJF             59
HETNAM     LJF N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]p
HETNAM   2 LJF yridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
FORMUL      LJF    C29 H21 F1 N6 O2

RESIDUE   LJG     74
CONECT      N1     3 C5   C2   HN1
CONECT      C5     4 N1   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C13    3 S12  C18  C14
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C18  C16  H17
CONECT      C22    4 N4   C23  H22 H22A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C28    3 C27  C29  H28
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C22  C3   S26
CONECT      S26    4 N4   O35  O34  C27
CONECT      O35    1 S26
CONECT      O34    1 S26
CONECT      C27    3 C28  S26  C32
CONECT      C32    3 C27  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  N33  C29
CONECT      N33    3 C30 HN33 HN3A
CONECT      C29    3 C28  C30  H29
CONECT      C23    4 C22  C24  C25  H23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      N7     3 C6   C8   S12
CONECT      S12    4 C13  N7   O21  O20
CONECT      O21    1 S12
CONECT      O20    1 S12
CONECT      C18    3 C13  C17  H18
CONECT      C16    3 C15  C17  N19
CONECT      N19    3 C16 HN19 HN1A
CONECT      C14    3 C13  C15  H14
CONECT      C9     4 C8   C10  C11  H9
CONECT      C11    4 C9   H11 H11A H11B
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H28    1 C28
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H29    1 C29
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    LJG             74
HETNAM     LJG N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpro
HETNAM   2 LJG pyl)benzenesulfonamide]
FORMUL      LJG    C24 H39 N5 O4 S2

RESIDUE   LJH     76
CONECT      N1     3 C5   C2   HN1
CONECT      C5     4 N1   C6   H5   H5A
CONECT      C6     4 C5   N7   H6   H6A
CONECT      C8     4 N4   C9   H8   H8A
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C14  C12  H13
CONECT      C17    3 C18  C16  H17
CONECT      C28    3 C27  C29  H28
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C8   C3   S15
CONECT      C27    3 C28  C26  H27
CONECT      C31    3 C30  C26  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C25    4 N7   C26  H25 H25A
CONECT      N7     3 C6   C25  S32
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C17  S15  C21
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      S15    4 N4   C16  O24  O23
CONECT      O24    1 S15
CONECT      O23    1 S15
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  N22
CONECT      N22    3 C19 HN22 HN2A
CONECT      C12    3 C13  C11  H12
CONECT      S32    4 N7   O41  O40  C33
CONECT      O41    1 S32
CONECT      O40    1 S32
CONECT      C33    3 S32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  N39  C35
CONECT      N39    3 C36 HN39 HN3A
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      C26    3 C27  C31  C25
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H28    1 C28
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H12    1 C12
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    LJH             76
HETNAM     LJH N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzen
HETNAM   2 LJH esulfonamide)
FORMUL      LJH    C30 H35 N5 O4 S2

RESIDUE   LJZ     64
CONECT      OAA    1 CBE
CONECT      OAB    1 CBF
CONECT      OAC    1 CBG
CONECT      OAD    1 CBH
CONECT     CLAE    1 CBK
CONECT     CLAF    1 CBL
CONECT      CAG    3 NAY  CBI  HAG
CONECT      CAH    3 NAZ  CBJ  HAH
CONECT      CAI    3 CAK  CAM  HAI
CONECT      CAJ    3 CAL  CAN  HAJ
CONECT      CAK    3 CAI  CAO  HAK
CONECT      CAL    3 CAJ  CAP  HAL
CONECT      CAM    3 CAI  CBK  HAM
CONECT      CAN    3 CAJ  CBL  HAN
CONECT      CAO    3 CAK  CBM  HAO
CONECT      CAP    3 CAL  CBN  HAP
CONECT      CAQ    3 CAR  CBI  HAQ
CONECT      CAR    3 CAQ  CBJ  HAR
CONECT      CAS    3 CAT  CBI  HAS
CONECT      CAT    3 CAS  CBJ  HAT
CONECT      CAU    4 CAW  CBE  HAU HAUA
CONECT      CAV    4 CAX  CBF  HAV HAVA
CONECT      CAW    4 CAU  CBG  HAW HAWA
CONECT      CAX    4 CAV  CBH  HAX HAXA
CONECT      NAY    2 CAG  NBA
CONECT      NAZ    2 CAH  NBB
CONECT      NBA    2 NAY  CBE
CONECT      NBB    2 NAZ  CBF
CONECT      NBC    3 CBG  CBM HNBC
CONECT      NBD    3 CBH  CBN HNBD
CONECT      CBE    3 OAA  CAU  NBA
CONECT      CBF    3 OAB  CAV  NBB
CONECT      CBG    3 OAC  CAW  NBC
CONECT      CBH    3 OAD  CAX  NBD
CONECT      CBI    3 CAG  CAQ  CAS
CONECT      CBJ    3 CAH  CAR  CAT
CONECT      CBK    3CLAE  CAM  CBM
CONECT      CBL    3CLAF  CAN  CBN
CONECT      CBM    3 CAO  NBC  CBK
CONECT      CBN    3 CAP  NBD  CBL
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HNBC    1 NBC
CONECT     HNBD    1 NBD
END   
HET    LJZ             64
HETNAM     LJZ 4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylyli
HETNAM   2 LJZ dene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobu
HETNAM   3 LJZ tanamide]
FORMUL      LJZ    C28 H24 Cl2 N6 O4

RESIDUE   LK0    104
CONECT      C24    3 O31  O25  N23
CONECT      O31    1 C24
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  H26 H26A H26B
CONECT      N23    3 C24  C22 HN23
CONECT      C22    4 N23  C28  C21  H22
CONECT      C28    4 C22  C29  C30  C50
CONECT      C29    4 C28  H29 H29A H29B
CONECT      C30    4 C28  H30 H30A H30B
CONECT      C50    4 C28  H50 H50A H50B
CONECT      C21    3 C22  O27  N6
CONECT      O27    1 C21
CONECT      N1     3 C2   C32  HN1
CONECT      C4     4 C7   C3   H4   H4A
CONECT      C5     4 C15  C2   H5   H5A
CONECT      C7     4 C4   C8   N6   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C5   C20  C16
CONECT      C17    3 C16  C18  H17
CONECT      C20    3 C15  C19  H20
CONECT      C2     4 N1   C5   C3   H2
CONECT      C3     4 C4   C2   O51  H3
CONECT      N6     3 C21  C7   HN6
CONECT      C9     3 C8   C10  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C9   H14
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C17  C19  C44
CONECT      C19    3 C20  C18  H19
CONECT      C44    3 C18  C45  C49
CONECT      C45    3 C44  N46  H45
CONECT      N46    2 C45  C47
CONECT      C47    3 N46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      O51    2 C3  HO51
CONECT      N34    3 C33  C35 HN34
CONECT      C33    4 N34  C38  C32  H33
CONECT      C38    4 C33  C39  C40  C43
CONECT      C39    4 C38  H39 H39A H39B
CONECT      C40    4 C38  H40 H40A H40B
CONECT      C43    4 C38  H43 H43A H43B
CONECT      C32    3 N1   C33  O37
CONECT      O37    1 C32
CONECT      C35    3 N34  O41  O36
CONECT      O41    1 C35
CONECT      O36    2 C35  C42
CONECT      C42    4 O36  H42 H42A H42B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HN23    1 N23
CONECT      H22    1 C22
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HO51    1 O51
CONECT     HN34    1 N34
CONECT      H33    1 C33
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
END   
HET    LK0            104
HETNAM     LK0 methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-2-(methoxycarbon
HETNAM   2 LK0 ylamino)-3,3-dimethyl-butanoyl]amino]-3-oxidanyl-6-phen
HETNAM   3 LK0 yl-1-(4-pyridin-3-ylphenyl)hexan-2-yl]amino]-3,3-dimeth
HETNAM   4 LK0 yl-1-oxidanylidene-butan-2-yl]carbamate
FORMUL      LK0    C39 H53 N5 O7

RESIDUE   LK1     51
CONECT      O28    1 S11
CONECT      S11    4 O28  O27  N    C12
CONECT      O27    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C12    3 S11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C21  C14
CONECT      C21    3 C15  C20  H21
CONECT      C20    3 C21  C19  O22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C14  H18
CONECT      C14    3 C15  C18  C13
CONECT      C13    3 C12  C14  H13
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    LK1             51
HETNAM     LK1 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-L-GLUTAMIC ACID
FORMUL      LK1    C19 H23 N1 O7 S1

RESIDUE   LK2     51
CONECT      O32    1 S11
CONECT      S11    4 O32  O33  N    C12
CONECT      O33    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C21    3 C15  C20  H21
CONECT      C20    3 C21  C19  O22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C16  C19  H18
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C29 H241 H242
CONECT      C29    4 C24  C44 H291 H292
CONECT      C44    4 C29 H441 H442 H443
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    LK2             51
HETNAM     LK2 N-[(6-BUTOXYNAPHTHALEN-2-YL)SULFONYL]-D-GLUTAMIC ACID
FORMUL      LK2    C19 H23 N1 O7 S1

RESIDUE   LK3     54
CONECT      O28    1 S11
CONECT      S11    4 O28  O27  N    C12
CONECT      O27    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD   HE1
CONECT      C12    3 S11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C21  C14
CONECT      C21    3 C15  C20  H21
CONECT      C20    3 C21  C19  O22
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C14  H18
CONECT      C14    3 C15  C18  C13
CONECT      C13    3 C12  C14  H13
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C30 H261 H262
CONECT      C30    4 C26 H301 H302 H303
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE1    1 OE1
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    LK3             54
HETNAM     LK3 N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC A
HETNAM   2 LK3 CID
FORMUL      LK3    C20 H25 N1 O7 S1

RESIDUE   LK4     53
CONECT      N31    1 C30
CONECT      C30    2 N31  C27
CONECT      C27    3 C30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H18
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C21  C16  C14
CONECT      C16    3 C18  C15  C17
CONECT      C17    3 C16  C12  H17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  S11
CONECT      S11    4 C12  O33  O32  N
CONECT      O33    1 S11
CONECT      O32    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
END   
HET    LK4             53
HETNAM     LK4 N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-G
HETNAM   2 LK4 LUTAMIC ACID
FORMUL      LK4    C23 H20 N2 O7 S1

RESIDUE   LK5     49
CONECT      C1     4 C3   H11  H12  H13
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O4   H51  H52
CONECT      O4     2 C5   C6
CONECT      C6     4 O4   C7   C11  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C14  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C12  O3   O2
CONECT      O3     1 C13
CONECT      O2     2 C13  HO2
CONECT      N1     3 C12  C14  HN1
CONECT      C14    4 C10  N1   C15  H14
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  C2  H161 H162
CONECT      C2     4 C16  H21  H22  H23
CONECT      C17    3 C15  O1   H17
CONECT      O1     1 C17
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H17    1 C17
END   
HET    LK5             49
HETNAM     LK5 (1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,
HETNAM   2 LK5 7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
FORMUL      LK5    C17 H27 N1 O4

RESIDUE   LK7     38
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   O1   H4
CONECT      O1     1 C4
CONECT      C5     4 C3   N1   C9   H5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   C7   C8
CONECT      C7     3 C6   O2   O3
CONECT      O2     1 C7
CONECT      O3     2 C7   HO3
CONECT      C8     3 C6   C9   C13
CONECT      C9     4 C5   C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C8   C12  O4   H13
CONECT      O4     2 C13  C14
CONECT      C14    4 O4  H141 H142 H143
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    LK7             38
HETNAM     LK7 (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,
HETNAM   2 LK7 6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
FORMUL      LK7    C14 H19 N1 O4

RESIDUE   LKA     25
CONECT      C5     4 S0   C4   C6   H5
CONECT      S0     2 C5   C1
CONECT      C1     4 S0   N1   C2   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    LKA             25
HETNAM     LKA 5-THIO-A/B-D-MANNOPYRANOSYLAMINE
FORMUL      LKA    C6 H13 N1 O4 S1

RESIDUE   LKC     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H41  H42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H3T
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5T
CONECT      C5A    4 C5  H5M1 H5M2 H5M3
CONECT      O2'    2 C2'  C6'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
CONECT      H6     1 C6
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5T    1 O5'
CONECT     H5M1    1 C5A
CONECT     H5M2    1 C5A
CONECT     H5M3    1 C5A
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    LKC             34
HETNAM     LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1-(HYDROXYMETHYL)-2,
HETNAM   2 LKC 5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5-METHYLPYRIMIDIN-2(1H)
HETNAM   3 LKC -ONE
FORMUL      LKC    C11 H15 N3 O5

RESIDUE   LKF     50
CONECT      CAL    4 CAO  NAH HAL1 HAL2
CONECT      CAO    4 CAL  OAK HAO1 HAO2
CONECT      OAK    2 CAO  CAN
CONECT      CAN    4 OAK  CAM HAN1 HAN2
CONECT      CAM    4 CAN  NAH HAM1 HAM2
CONECT      NAH    3 CAL  CAM  CAC
CONECT      CAC    3 NAH  NAF  CAA
CONECT      NAF    2 CAC  CAJ
CONECT      CAJ    3 NAF  CAI  HAJ
CONECT      CAI    3 CAJ  NAB  HAI
CONECT      NAB    3 CAI  CAA  CAE
CONECT      CAA    3 CAC  NAB  NAD
CONECT      NAD    2 CAA  CAG
CONECT      CAG    3 NAD  CAP  CAE
CONECT      CAP    4 CAG HAP1 HAP2 HAP3
CONECT      CAE    3 NAB  CAG  CAQ
CONECT      CAQ    3 CAE  CAS  CAT
CONECT      CAS    3 CAQ  NAR  HAS
CONECT      CAT    3 CAQ  NAU  HAT
CONECT      NAU    2 CAT  NAR
CONECT      NAR    3 CAS  NAU  CAV
CONECT      CAV    4 NAR  CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAZ  OAX  HAW
CONECT      CAZ    4 CAW HAZ1 HAZ2 HAZ3
CONECT      OAX    2 CAW  CAY
CONECT      CAY    4 OAX HAY1 HAY2 HAY3
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAW    1 CAW
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    LKF             50
HETNAM     LKF 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-im
HETNAM   2 LKF idazo[1,2-a]pyrazin-8-yl]morpholine
FORMUL      LKF    C18 H24 N6 O2

RESIDUE   LKG     37
CONECT      N1     3 C10  C11  N2
CONECT      N3     2 C10  N4
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   C8   N2
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 N1   N3   C9
CONECT      C13    3 C14  C18  C12
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  H17
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  O1
CONECT      O1     2 C16  HO1
CONECT      C18    3 C13  C17  H18
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    3 N1   C12  N4
CONECT      N2     2 N1   C7
CONECT      N4     2 N3   C11
CONECT      C9     3 C8   C10  H9
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    LKG             37
HETNAM     LKG 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl
HETNAM   2 LKG ]phenol
FORMUL      LKG    C18 H14 N4 O1

RESIDUE   LKJ    127
CONECT      C1     3 N1   O1   C11
CONECT      N1     3 C1   C2   C5
CONECT      O1     1 C1
CONECT      C2     4 N1   C3   C6   H2
CONECT      N2     3 C6   C7   C10
CONECT      O2     1 C17
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C17  C18  HN3
CONECT      O3     1 C32
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C16  C31
CONECT      O4     2 C53  HO4
CONECT      C5     4 N1   C4   H5   H5A
CONECT      N5     3 C32  C33  C36
CONECT      O5     1 C53
CONECT      C6     4 C2   N2   H6   H6A
CONECT      N6     3 C37  C38  C41
CONECT      O6     1 C45
CONECT      C7     3 N2   C8   H7
CONECT      N7     3 C45  C46  HN7
CONECT      C8     3 C7   C9   H8
CONECT      N8     2 C11  C44
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 C1   N8   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C43
CONECT      C14    3 C13  C15  C42
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 O2   N3   C16
CONECT      C18    4 N3   C19  H18 H18A
CONECT      C19    3 C18  C20  C30
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C30
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 C19  C23  H30
CONECT      C31    3 N4   C32  C42
CONECT      C32    3 O3   N5   C31
CONECT      C33    4 N5   C34  C37  H33
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 N5   C35  H36 H36A
CONECT      C37    4 N6   C33  H37 H37A
CONECT      C38    4 N6   C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 N6   C40  H41 H41A
CONECT      C42    3 C14  C31  H42
CONECT      C43    3 C13  C44  H43
CONECT      C44    3 N8   C43  C45
CONECT      C45    3 O6   N7   C44
CONECT      C46    4 N7   C47  C53  H46
CONECT      C47    4 C46  C48  C52  H47
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C47  C51  H52 H52A
CONECT      C53    3 O4   O5   C46
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
END   
HET    LKJ            127
HETNAM     LKJ (2R)-{[(2'-[(biphenyl-3-ylmethyl)carbamoyl]-6'-{[(2R)-2
HETNAM   2 LKJ -(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-{[(
HETNAM   3 LKJ 2R)-2-(1H-pyrrol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-4
HETNAM   4 LKJ ,4'-bipyridin-2-yl)carbonyl]amino}(cyclohexyl)ethanoic 
HETNAM   5 LKJ acid
FORMUL      LKJ    C53 H60 N8 O6

RESIDUE   LKM     53
CONECT      N31    1 C30
CONECT      C30    2 N31  C27
CONECT      C27    3 C30  C28  C26
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C24  H29
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  F2
CONECT      C24    3 C29  C25  C23
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C16  H18
CONECT      C21    3 C20  C15  H21
CONECT      C15    3 C21  C16  C14
CONECT      C16    3 C18  C15  C17
CONECT      C17    3 C16  C12  H17
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  S11
CONECT      S11    4 C12  O33  O32  N
CONECT      O33    1 S11
CONECT      O32    1 S11
CONECT      N      3 S11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      OXT    1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      F2     1 C25
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 O
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE1    1 OE1
END   
HET    LKM             53
HETNAM     LKM N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULF
HETNAM   2 LKM ONYL)-D-GLUTAMIC ACID
FORMUL      LKM    C23 H19 F1 N2 O7 S1

RESIDUE   LKS     41
CONECT      C5     4 S1   C4   C6   H5
CONECT      S1     2 C5   C1
CONECT      C1     4 S1   N1   C2   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   C8   N2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N2     2 C7   HN2
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN2    1 N2
END   
HET    LKS             41
HETSYN     LKS 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM
HETNAM     LKS N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BRO
HETNAM   2 LKS MIDE
FORMUL      LKS    C14 H20 N2 O4 S1

RESIDUE   LL1     24
CONECT      C4     3 C5   C3   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   N11
CONECT      N11    3 C3   N12 HN11
CONECT      N12    2 N11  C13
CONECT      C13    3 C4   N12  C14
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN11    1 N11
END   
HET    LL1             24
HETNAM     LL1 3-pyridin-4-yl-1H-indazole
FORMUL      LL1    C12 H9 N3

RESIDUE   LL2     23
CONECT      C8     3 C11  C5   H8
CONECT      C11    3 C8   C13  H11
CONECT      C13    3 C11  C12  H13
CONECT      C12    3 C13  C9   H12
CONECT      C9     3 C12  C5   H9
CONECT      C5     3 C8   C9   C2
CONECT      C2     4 C5   C1   H2   H2A
CONECT      C1     3 C2   S4   C3
CONECT      S4     2 C1   C7
CONECT      C3     3 C1   N6   H3
CONECT      N6     2 C3   C7
CONECT      C7     3 S4   N6   N10
CONECT      N10    3 C7  HN10 HN1A
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
END   
HET    LL2             23
HETSYN     LL2 5-Benzyl-thiazol-2-ylmaine
HETNAM     LL2 5-benzyl-1,3-thiazol-2-amine
FORMUL      LL2    C10 H10 N2 S1

RESIDUE   LL3     44
CONECT      C34    3 C43  C36  H34
CONECT      C43    3 C34  C41  H43
CONECT      C41    3 C43  C39  H41
CONECT      C39    3 C41  C37  H39
CONECT      C37    3 C39  C36  H37
CONECT      C36    3 C34  C37  C01
CONECT      C01    4 C36  C04  H01 H01A
CONECT      C04    3 C01  O06  N05
CONECT      O06    1 C04
CONECT      N05    3 C04  C18  C07
CONECT      C18    4 N05  C15  H18 H18A
CONECT      C15    4 C18  C13  H15 H15A
CONECT      C07    4 N05  C10  H07 H07A
CONECT      C10    4 C07  C13  H10 H10A
CONECT      C13    4 C15  C10  C21  H13
CONECT      C21    3 C13  N25  O22
CONECT      N25    2 C21  C24
CONECT      O22    2 C21  N23
CONECT      N23    2 O22  C24
CONECT      C24    3 N25  N23  C26
CONECT      C26    3 C24  C27  S33
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C29  S33  H31
CONECT      S33    2 C26  C31
CONECT      H34    1 C34
CONECT      H43    1 C43
CONECT      H41    1 C41
CONECT      H39    1 C39
CONECT      H37    1 C37
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    LL3             44
HETNAM     LL3 2-phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p
HETNAM   2 LL3 iperidin-1-yl}ethanone
FORMUL      LL3    C19 H19 N3 O2 S1

RESIDUE   LL4     46
CONECT      CAV    4 CAU  HAV HAVA HAVB
CONECT      CAU    4 CAV  CAW  CAT  HAU
CONECT      CAW    4 CAU  HAW HAWA HAWB
CONECT      CAT    4 CAU  CAS  HAT HATA
CONECT      CAS    4 CAT  CAQ  HAS HASA
CONECT      CAQ    3 CAS  OAR  NAN
CONECT      OAR    1 CAQ
CONECT      NAN    3 CAQ  CAO  CAM
CONECT      CAO    4 NAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAK  HAP HAPA
CONECT      CAM    4 NAN  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAK  HAL HALA
CONECT      CAK    4 CAP  CAL  CAH  HAK
CONECT      CAH    3 CAK  NAG  OAI
CONECT      NAG    2 CAH  CAF
CONECT      OAI    2 CAH  NAJ
CONECT      NAJ    2 OAI  CAF
CONECT      CAF    3 NAG  NAJ  CAE
CONECT      CAE    3 CAF  CAD  SAA
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  SAA  HAB
CONECT      SAA    2 CAE  CAB
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    LL4             46
HETNAM     LL4 4-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]p
HETNAM   2 LL4 iperidin-1-yl}pentan-1-one
FORMUL      LL4    C17 H23 N3 O2 S1

RESIDUE   LL5     45
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C20    4 C22  C21  C19  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C19    4 C20  N33  C7   H19
CONECT      N33    3 C19 HN33 HN3A
CONECT      C7     3 C19  O32  N1
CONECT      O32    1 C7
CONECT      N1     3 C7   C2   C6
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C6     4 N1   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C3   C5   C14  H4
CONECT      C14    3 C4   N23  O26
CONECT      N23    2 C14  C24
CONECT      O26    2 C14  N25
CONECT      N25    2 O26  C24
CONECT      C24    3 N23  N25  C27
CONECT      C27    3 C24  C31  S28
CONECT      C31    3 C27  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  S28  H29
CONECT      S28    2 C27  C29
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H19    1 C19
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
END   
HET    LL5             45
HETNAM     LL5 (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxa
HETNAM   2 LL5 diazol-5-yl]piperidin-1-yl}butan-1-one
FORMUL      LL5    C16 H22 N4 O2 S1

RESIDUE   LL8     32
CONECT      C1     3 C2   C6   H1
CONECT      O1     1 C11
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C13
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 O1   C8   C12
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 O2   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C31    4 O3   H31 H31A H31B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    LL8             32
HETNAM     LL8 1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
FORMUL      LL8    C15 H14 O3

RESIDUE   LL9     31
CONECT      OAD    1 SAQ
CONECT      SAQ    4 OAD  OAB  OAC  CAJ
CONECT      OAB    2 SAQ  H15
CONECT      OAC    1 SAQ
CONECT      CAJ    4 SAQ  CAI  H1   H2
CONECT      CAI    4 CAJ  NAL  H3   H4
CONECT      NAL    3 CAI  CAK  H5
CONECT      CAK    4 NAL  CAN  H7   H8
CONECT      CAN    3 CAK  CAH  CAF
CONECT      CAH    3 CAN  CAO  H9
CONECT      CAO    3 CAH  CL   CAP
CONECT      CL     1 CAO
CONECT      CAP    3 CAO  OAM  CAG
CONECT      OAM    2 CAP  CAA
CONECT      CAA    4 OAM  H10  H11  H12
CONECT      CAG    3 CAP  CAF  H13
CONECT      CAF    3 CAN  CAG  H14
CONECT      H1     1 CAJ
CONECT      H2     1 CAJ
CONECT      H3     1 CAI
CONECT      H4     1 CAI
CONECT      H5     1 NAL
CONECT      H7     1 CAK
CONECT      H8     1 CAK
CONECT      H9     1 CAH
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAG
CONECT      H14    1 CAF
CONECT      H15    1 OAB
END   
HET    LL9             31
HETNAM     LL9 2-[(3-chloro-4-methoxybenzyl)amino]ethanesulfonic acid
FORMUL      LL9    C10 H14 Cl1 N1 O4 S1

RESIDUE   LLA     22
CONECT      O      1 C
CONECT      CA     4 CB   C    OA   HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 O    CA   OXT
CONECT      OA     2 CA   HOA
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HOA    1 OA
CONECT      HXT    1 OXT
END   
HET    LLA             22
HETNAM     LLA L-2-HYDROXY-3-PHENYL-PROPIONIC ACID
FORMUL      LLA    C9 H10 O3

RESIDUE   LLB     64
CONECT      C4     3 C5   C12  C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     4 C64  H71  H72  H73
CONECT      C15    3 O17  C12  C16
CONECT      C20    3 C21  C19  O27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C16  H22
CONECT      C28    4 O27  C29 H281 H282
CONECT      O17    1 C15
CONECT      C12    3 C4   C15  C11
CONECT      C11    3 C12  C14  S10
CONECT      C14    3 C11  C54  C50
CONECT      C54    3 C14  C53  H54
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  O59  C51
CONECT      O59    2 C52 HO59
CONECT      C51    3 C52  C50  H51
CONECT      C50    3 C14  C51  H50
CONECT      S10    2 C11  C3
CONECT      C3     3 C4   S10  C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O13
CONECT      O13    2 C1  HO13
CONECT      C16    3 C15  C22  C18
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C16  C19  H18
CONECT      O27    2 C20  C28
CONECT      C29    4 C28  N61 H291 H292
CONECT      N61    3 C29  C66  C62
CONECT      C66    4 N61  C65 H661 H662
CONECT      C65    4 C66  C64 H651 H652
CONECT      C64    4 C7   C65  C63  H64
CONECT      C63    4 C64  C62 H631 H632
CONECT      C62    4 N61  C63 H621 H622
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H54    1 C54
CONECT      H53    1 C53
CONECT     HO59    1 O59
CONECT      H51    1 C51
CONECT      H50    1 C50
CONECT      H2     1 C2
CONECT     HO13    1 O13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H64    1 C64
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H621    1 C62
CONECT     H622    1 C62
END   
HET    LLB             64
HETNAM     LLB [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-
HETNAM   2 LLB (4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
FORMUL      LLB    C29 H29 N1 O4 S1

RESIDUE   LLC     58
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   O7
CONECT      C8     3 C6   C9   H8
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  O17  C16
CONECT      C20    3 C21  C18  C33
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C26    4 C25  N27 H261 H262
CONECT      C28    4 N27  C29 H281 H282
CONECT      O19    1 C18
CONECT      C18    3 C20  O19  C1
CONECT      C33    3 C20  C32  H33
CONECT      C32    3 C33  C23  H32
CONECT      C23    3 C22  C32  O24
CONECT      O24    2 C23  C25
CONECT      C25    4 C26  O24 H251 H252
CONECT      N27    3 C26  C28  C31
CONECT      C31    4 N27  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C28  C30 H291 H292
CONECT      C1     3 C18  C12  C2
CONECT      C12    3 C13  C1   C11
CONECT      C14    3 C13  C15  H14
CONECT      O17    2 C15 HO17
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  S10
CONECT      S10    2 C11  C2
CONECT      C2     3 C1   S10  C3
CONECT      C3     3 C4   C2   C9
CONECT      C9     3 C8   C3   H9
CONECT      O7     2 C6   HO7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H14    1 C14
CONECT     HO17    1 O17
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      HO7    1 O7
END   
HET    LLC             58
HETNAM     LLC [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-
HETNAM   2 LLC pyrrolidin-1-ylethoxy)phenyl]methanone
FORMUL      LLC    C27 H25 N1 O4 S1

RESIDUE   LLF     33
CONECT      CBF    4 CAF  F1   F2   HBF
CONECT      CAF    4 CBF  NF  HAF1 HAF2
CONECT      F1     1 CBF
CONECT      F2     1 CBF
CONECT      NF     2 CAF  C4A
CONECT      C4A    3 NF   C4   H4A
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C5M    4 C5   O4P H5M1 H5M2
CONECT      O4P    2 C5M  P
CONECT      P      4 O4P  OP1  OP2  OP3
CONECT      OP1    2 P    HP1
CONECT      OP2    2 P    HP2
CONECT      OP3    1 P
CONECT      HBF    1 CBF
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
END   
HET    LLF             33
HETSYN     LLF (E)-N-(2,2-DIFLUOROETHYL)PYRIDOXIMINE-5'-PHOSPHATE
HETNAM     LLF (4-{(E)-[(2,2-DIFLUOROETHYL)IMINO]METHYL}-5-HYDROXY-6-M
HETNAM   2 LLF ETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      LLF    C10 H13 F2 N2 O5 P1

RESIDUE   LLG     32
CONECT      N1     3 C5   HN1 HN1A
CONECT      C4     4 C5   O6   H4   H4A
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C6     4 C7   C15  H6   H6A
CONECT      C7     3 C6   O6   O8
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C18  C14  C12
CONECT      C15    3 C6   C16  C14
CONECT      C17    3 C16  C18  H17
CONECT      O6     2 C4   C7
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C13  C17  H18
CONECT      C14    3 C13  C15  C9
CONECT      C9     3 C10  C14  H9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      O8     1 C7
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    LLG             32
HETNAM     LLG 2-aminoethyl naphthalen-1-ylacetate
FORMUL      LLG    C14 H15 N1 O2

RESIDUE   LLH     22
CONECT      O5A    1 C5
CONECT      C5     3 O5A  O5B  C4
CONECT      O5B    2 C5  HO5B
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
CONECT     HO5B    1 O5B
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    LLH             22
HETNAM     LLH (2R,3S,4R)-2,3,4-TRIHYDROXY-5-(HYDROXYAMINO)-5-OXOPENTA
HETNAM   2 LLH NOIC ACID
FORMUL      LLH    C5 H9 N1 O7

RESIDUE   LLJ     82
CONECT      C1     3 C2   C3   H1
CONECT      N1     4 C11  C22  HN1 HN1A
CONECT      O1     2 C23  C24
CONECT      C2     3 C1   C6   C26
CONECT      N2     4 C25  C26 H3N2 H4N2
CONECT      O2     2 C29  C30
CONECT      C3     3 C1   C4   H3
CONECT      N3     4 C27  C28  HN3 HN3A
CONECT      C4     3 C3   C5   C7
CONECT      N4     4 C31  C32  HN4 HN4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C2   C5   H6
CONECT      C7     3 C4   C8   H17
CONECT      C8     3 C7   C9   H18
CONECT      C9     3 C8   C10  C32
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 N1   C20 H111 H211
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  C27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  C21
CONECT      C18    3 C16  C19 H18A
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  C21
CONECT      C21    3 C17  C20  H21
CONECT      C22    4 N1   C23 H122 H222
CONECT      C23    4 O1   C22 H123 H223
CONECT      C24    4 O1   C25 H124 H224
CONECT      C25    4 N2   C24 H125 H225
CONECT      C26    4 C2   N2  H126 H226
CONECT      C27    4 N3   C13 H127 H227
CONECT      C28    4 N3   C29 H128 H228
CONECT      C29    4 O2   C28 H129 H229
CONECT      C30    4 O2   C31 H130 H230
CONECT      C31    4 N4   C30 H131 H231
CONECT      C32    4 N4   C9  H132 H232
CONECT      H1     1 C1
CONECT     H3N2    1 N2
CONECT     H4N2    1 N2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H17    1 C7
CONECT     HN1A    1 N1
CONECT      H18    1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT      HN3    1 N3
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     HN3A    1 N3
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H132    1 C32
CONECT     H232    1 C32
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
END   
HET    LLJ             82
HETSYN     LLJ 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophan
HETSYN   2 LLJ e
HETNAM     LLJ 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,
HETNAM   2 LLJ 17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(
HETNAM   3 LLJ 37),15,17(36),27,29,31,34-decaene
FORMUL      LLJ    C32 H44 N4 O2 4+

RESIDUE   LLL     70
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  C51 H411 H412
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 H11A H12A
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  H3
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23  H2
CONECT      C33    4 C23  N33  C43  H1
CONECT      N33    3 C33  C93  H33
CONECT      C43    4 C33  O43  C53  C83
CONECT      O43    2 C43  H43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C13  C53
CONECT      C83    4 C43 H831 H832 H833
CONECT      C93    4 N33 H931 H932 H933
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H11A    1 N61
CONECT     H12A    1 N61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H3     1 O52
CONECT      H62    1 C62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H2     1 O23
CONECT      H1     1 C33
CONECT      H33    1 N33
CONECT      H43    1 O43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H933    1 C93
END   
HET    LLL             70
HETSYN     LLL GENTAMICIN C1A
HETNAM     LLL (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R
HETNAM   2 LLL ,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOX
HETNAM   3 LLL Y)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TET
HETNAM   4 LLL RAHYDRO-2H-PYRAN-3,5-DIOL
FORMUL      LLL    C19 H39 N5 O7

RESIDUE   LLO     43
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      O1     2 C11  HO1
CONECT      C8     4 C11  H8   H8A  H8B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   C13  HNZ
CONECT      C11    4 O1   C8   C12  C16
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 NZ   C12  C14  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C16    4 C11  H16 H16A H16B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO1    1 O1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNZ    1 NZ
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HXT    1 OXT
END   
HET    LLO             43
HETSYN     LLO 4-Hydroxy-4-Methyl-2-Pentanone
HETNAM     LLO N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine
FORMUL      LLO    C12 H26 N2 O3

RESIDUE   LLP     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2'  C3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4'  C5
CONECT      C4'    4 C4   NZ  H4'1 H4'2
CONECT      C5     3 C4   C6   C5'
CONECT      C6     3 N1   C5   H6
CONECT      C5'    4 C5   OP4 H5'1 H5'2
CONECT      OP4    2 C5'  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 C4'  CE   HZ1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      HO3    1 O3
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H6     1 C6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HXT    1 OXT
END   
HET    LLP             49
HETSYN     LLP N'-PYRIDOXYL-LYSINE-5'-MONOPHOSPHATE
HETNAM     LLP 2-LYSINE(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDI
HETNAM   2 LLP N-4-YLMETHANE)
FORMUL      LLP    C14 H24 N3 O7 P1

RESIDUE   LLT     31
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
END   
HET    LLT             31
HETSYN     LLT L-thymidine, beta-L-thymidine, L-dT, 2'-deoxy-L-thymidi
HETSYN   2 LLT ne, 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylp
HETSYN   3 LLT yrimidine-2,4(1H,3H)-dione
HETNAM     LLT L-deoxythymidine
FORMUL      LLT    C10 H14 N2 O5

RESIDUE   LLX     38
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C5   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    LLX             38
HETNAM     LLX N-(4-aminobiphenyl-3-yl)benzamide
FORMUL      LLX    C19 H16 N2 O1

RESIDUE   LLY     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH   HZ
CONECT      CH     4 NZ   C1   C2   HH
CONECT      C1     3 CH   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 CH   O3   O4
CONECT      O3     1 C2
CONECT      O4     2 C2   HO4
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HH     1 CH
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    LLY             33
HETNAM     LLY NZ-(DICARBOXYMETHYL)LYSINE
FORMUL      LLY    C9 H16 N2 O6

RESIDUE   LLZ     55
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 C2   C6   H1
CONECT      O1     1 C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   C13  HNZ
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 O1   C8   C12
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 NZ   C12  C14  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C31    4 O3   H31 H31A H31B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNZ    1 NZ
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      HXT    1 OXT
END   
HET    LLZ             55
HETNAM     LLZ N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxop
HETNAM   2 LLZ ropyl]-L-lysine
FORMUL      LLZ    C21 H28 N2 O4

RESIDUE   LM2     70
CONECT      CA1    3 NA1  CA2  NA5
CONECT      NA1    2 CA1  OA7
CONECT      OA7    2 NA1  HA7
CONECT      CA2    4 CA1  OA2  CA3  HA2
CONECT      OA2    2 CA2  H7
CONECT      CA3    4 CA2  OA3  CA4  HA3
CONECT      OA3    2 CA3  H6
CONECT      CA4    4 CA3  OA4  CA5  HA4
CONECT      OA4    2 CA4  CB1
CONECT      CA5    4 CA4  NA5  CA6  H1
CONECT      NA5    3 CA1  CA5  HA5
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  HA6
CONECT      CB1    4 OA4  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3  OB2  HB2
CONECT      CB3    4 CB2  CB4  OB3  HB3
CONECT      CB4    4 CB3  CB5  OB4  HB4
CONECT      CB5    4 CB4  CB6  OB5  HB5
CONECT      CB6    4 CB5  OB6 HB61 HB62
CONECT      OB2    2 CB2  H5
CONECT      OB3    2 CB3  H4
CONECT      OB4    2 CB4  CD1
CONECT      OB5    2 CB1  CB5
CONECT      OB6    2 CB6  HB6
CONECT      CD1    4 OB4  CD2  OD5  HD1
CONECT      CD2    4 CD1  CD3  OD2  HD2
CONECT      CD3    4 CD2  CD4  OD3  HD3
CONECT      CD4    4 CD3  CD5  OD4  HD4
CONECT      CD5    4 CD4  CD6  OD5  HD5
CONECT      CD6    4 CD5  OD6 HD61 HD62
CONECT      OD2    2 CD2  H3
CONECT      OD3    2 CD3  H2
CONECT      OD4    2 CD4  CD7
CONECT      OD5    2 CD1  CD5
CONECT      OD6    2 CD6  HD6
CONECT      CD7    4 OD4 HD71 HD72 HD73
CONECT      HA7    1 OA7
CONECT      HA2    1 CA2
CONECT      H7     1 OA2
CONECT      HA3    1 CA3
CONECT      H6     1 OA3
CONECT      HA4    1 CA4
CONECT      H1     1 CA5
CONECT      HA5    1 NA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA6    1 OA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT      H5     1 OB2
CONECT      H4     1 OB3
CONECT      HB6    1 OB6
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      H3     1 OD2
CONECT      H2     1 OD3
CONECT      HD6    1 OD6
CONECT     HD71    1 CD7
CONECT     HD72    1 CD7
CONECT     HD73    1 CD7
END   
HET    LM2             70
HETSYN     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-
HETSYN   2 LM2 LACTAM
HETNAM     LM2 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5
HETNAM   2 LM2 -TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE
FORMUL      LM2    C19 H34 N2 O15

RESIDUE   LM3     43
CONECT      C3     4 N2   H1   H2   H3
CONECT      N2     3 C3   C1   C4
CONECT      C1     4 N2   H4   H5   H6
CONECT      C4     3 N2   N9   C5
CONECT      N9     2 C4   N8
CONECT      N8     2 N9   C7
CONECT      C7     3 N8   C6   C11
CONECT      C6     3 C7   C10  C5
CONECT      C10    3 C6   C21  C17
CONECT      C21    3 C10  C20  H7
CONECT      C20    3 C21  N19  H8
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C17  H9
CONECT      C17    3 C10  C18  H10
CONECT      C5     3 C4   C6   H11
CONECT      C11    3 C7   C16  C12
CONECT      C16    3 C11  C25  C15
CONECT      C25    3 C16  C24  H12
CONECT      C24    3 C25  C23  H13
CONECT      C23    3 C24  C22  H14
CONECT      C22    3 C23  C15  H15
CONECT      C15    3 C16  C22  C14
CONECT      C14    3 C15  C13  H16
CONECT      C13    3 C14  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C5
CONECT      H12    1 C25
CONECT      H13    1 C24
CONECT      H14    1 C23
CONECT      H15    1 C22
CONECT      H16    1 C14
CONECT      H17    1 C13
CONECT      H18    1 C12
END   
HET    LM3             43
HETNAM     LM3 N,N-dimethyl-6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyrida
HETNAM   2 LM3 zin-3-amine
FORMUL      LM3    C21 H18 N4

RESIDUE   LM4     43
CONECT      C3     4 N2   H1   H2   H3
CONECT      N2     3 C3   C1   C4
CONECT      C1     4 N2   H4   H5   H6
CONECT      C4     3 N2   N9   C5
CONECT      N9     2 C4   N8
CONECT      N8     2 N9   C7
CONECT      C7     3 N8   C6   C11
CONECT      C6     3 C7   C10  C5
CONECT      C10    3 C6   C21  C17
CONECT      C21    3 C10  C20  H7
CONECT      C20    3 C21  N19  H8
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C17  H9
CONECT      C17    3 C10  C18  H10
CONECT      C5     3 C4   C6   H11
CONECT      C11    3 C7   C16  C12
CONECT      C16    3 C11  C15  H12
CONECT      C15    3 C16  C25  C14
CONECT      C25    3 C15  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C24  C22  H15
CONECT      C22    3 C23  C14  H16
CONECT      C14    3 C15  C22  C13
CONECT      C13    3 C14  C12  H17
CONECT      C12    3 C11  C13  H18
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C1
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C18
CONECT      H10    1 C17
CONECT      H11    1 C5
CONECT      H12    1 C16
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C22
CONECT      H17    1 C13
CONECT      H18    1 C12
END   
HET    LM4             43
HETNAM     LM4 N,N-dimethyl-6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyrida
HETNAM   2 LM4 zin-3-amine
FORMUL      LM4    C21 H18 N4

RESIDUE   LMA    132
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C30  H2
CONECT      O2     2 C1   C13
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C14
CONECT      C4     4 C3   C5   C31  H4
CONECT      O4     2 C14  C18
CONECT      C5     4 C4   C6   O7   H5
CONECT      O5     2 C16  C20
CONECT      C6     4 C5   C7   C32  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C5   C22
CONECT      C8     4 C7   C9   C33  O53
CONECT      C9     3 C8   C10  O11
CONECT      O9     2 C22  C26
CONECT      C10    4 C9   C11  C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      O11    1 C9
CONECT      C12    4 C11  C13  C35  H12
CONECT      O12    2 C11  C54
CONECT      C13    4 O2   C12  C36  H13
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 O5   C15  C17  C19
CONECT      C17    4 C16  C18  O51  H17
CONECT      O17    2 C24  C29
CONECT      C18    4 O4   C17  C21  H18
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 O5   H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    4 O7   O9   C23  H22
CONECT      C23    4 C22  C24  C40  H23
CONECT      C24    4 O17  C23  C25  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C29    4 O17  H29 H29A H29B
CONECT      C30    4 C2   H30 H30A H30B
CONECT      C31    4 C4   H31 H31A H31B
CONECT      C32    4 C6   H32 H32A H32B
CONECT      C33    4 C8   H33 H33A H33B
CONECT      C34    4 C10  H34 H34A H34B
CONECT      C35    4 C12  H35 H35A H35B
CONECT      C36    4 C13  C37  C57  H36
CONECT      C37    4 C36  H37 H37A H37B
CONECT      C40    4 C23  H40 H40A H40B
CONECT      C51    3 O51  O52  C53
CONECT      O51    2 C17  C51
CONECT      O52    1 C51
CONECT      C53    4 C51  H53 H53A H53B
CONECT      O53    2 C8  HO53
CONECT      C54    3 O12  O55  C56
CONECT      O55    1 C54
CONECT      C56    4 C54  H56 H56A H56B
CONECT      C57    4 C36  O57  C58  H57
CONECT      O57    2 C57 HO57
CONECT      C58    4 C57  H58 H58A H58B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT     HO53    1 O53
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT      H57    1 C57
CONECT     HO57    1 O57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
END   
HET    LMA            132
HETSYN     LMA [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9
HETSYN   2 LMA -acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3
HETSYN   3 LMA -[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2,
HETSYN   4 LMA 4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1
HETSYN   5 LMA -yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl] ethanoate
HETNAM     LMA Lankamycin
FORMUL      LMA    C43 H74 O15

RESIDUE   LMB     92
CONECT      O6     1 C24
CONECT      C24    3 O6   O5   C23
CONECT      O5     2 C24  H1
CONECT      C23    3 C24  C22  H2
CONECT      C22    3 C23  C33  C21
CONECT      C33    4 C22  H3   H4   H5
CONECT      C21    4 C22  C20  H6   H7
CONECT      C20    4 C21  C32  C19  H8
CONECT      C32    4 C20  H9   H10  H11
CONECT      C19    4 C20  O4   C18  H12
CONECT      O4     2 C19  H13
CONECT      C18    4 C19  C31  C17  H14
CONECT      C31    4 C18  H15  H16  H17
CONECT      C17    3 C18  O3   C16
CONECT      O3     1 C17
CONECT      C16    4 C17  C30  C15  H18
CONECT      C30    4 C16  H19  H20  H21
CONECT      C15    3 C16  C14  H22
CONECT      C14    3 C15  C29  C13
CONECT      C29    4 C14  H23  H24  H25
CONECT      C13    3 C14  C12  H26
CONECT      C12    3 C13  C11  H27
CONECT      C11    4 C12  C10  H28  H29
CONECT      C10    4 C11  C28  C9   H30
CONECT      C28    4 C10  H31  H32  H33
CONECT      C9     3 C10  C8   H34
CONECT      C8     3 C9   C26  C7
CONECT      C26    4 C8   C27  H35  H36
CONECT      C27    4 C26  H37  H38  H39
CONECT      C7     3 C8   C6   H40
CONECT      C6     3 C7   C5   H41
CONECT      C5     4 C6   O2   C4   H42
CONECT      O2     2 C5   H43
CONECT      C4     4 C5   C25  C3   H44
CONECT      C25    4 C4   H45  H46  H47
CONECT      C3     4 C4   C2   H48  H49
CONECT      C2     4 C3   C1   H50  H51
CONECT      C1     3 C2   O1'  O1
CONECT      O1'    2 C1   H52
CONECT      O1     1 C1
CONECT      H1     1 O5
CONECT      H2     1 C23
CONECT      H3     1 C33
CONECT      H4     1 C33
CONECT      H5     1 C33
CONECT      H6     1 C21
CONECT      H7     1 C21
CONECT      H8     1 C20
CONECT      H9     1 C32
CONECT      H10    1 C32
CONECT      H11    1 C32
CONECT      H12    1 C19
CONECT      H13    1 O4
CONECT      H14    1 C18
CONECT      H15    1 C31
CONECT      H16    1 C31
CONECT      H17    1 C31
CONECT      H18    1 C16
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C30
CONECT      H22    1 C15
CONECT      H23    1 C29
CONECT      H24    1 C29
CONECT      H25    1 C29
CONECT      H26    1 C13
CONECT      H27    1 C12
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C10
CONECT      H31    1 C28
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C9
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C27
CONECT      H40    1 C7
CONECT      H41    1 C6
CONECT      H42    1 C5
CONECT      H43    1 O2
CONECT      H44    1 C4
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C3
CONECT      H49    1 C3
CONECT      H50    1 C2
CONECT      H51    1 C2
CONECT      H52    1 O1'
END   
HET    LMB             92
HETNAM     LMB Leptomycin B, bound form
FORMUL      LMB    C33 H52 O7

RESIDUE   LMC     41
CONECT      C18    3 C17  O1   H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C20  C15
CONECT      C20    4 C16  H20 H20A  H21
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C8   H13
CONECT      C8     3 C13  C7   N9
CONECT      C7     4 C8   C11  C10  C2
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   N9   C4
CONECT      N9     3 C8   C3   C12
CONECT      C12    4 N9   H12 H12A H12B
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      O1     1 C18
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H21    1 C20
END   
HET    LMC             41
HETSYN     LMC (2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene
HETSYN   2 LMC )hexa-2,4-dienal
HETNAM     LMC (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-i
HETNAM   2 LMC ndol-2-ylidene)hexa-2,4-dienal
FORMUL      LMC    C18 H21 N1 O1

RESIDUE   LMD     87
CONECT      CBK    4 CBJ  H1   H2   H3
CONECT      CBJ    4 CBK  CBI  H4   H5
CONECT      CBI    4 CBJ  CBH  H6   H7
CONECT      CBH    4 CBI  CBG  H8   H9
CONECT      CBG    4 CBH  CBF  H10  H11
CONECT      CBF    4 CBG  CBE  H12  H13
CONECT      CBE    4 CBF  CBD  H14  H15
CONECT      CBD    4 CBE  CBC  H16  H17
CONECT      CBC    4 CBD  CBB  H18  H19
CONECT      CBB    4 CBC  CBA  H20  H21
CONECT      CBA    4 CBB  CAZ  H22  H23
CONECT      CAZ    4 CBA  CAY  H24  H25
CONECT      CAY    4 CAZ  CAX  H26  H27
CONECT      CAX    4 CAY  OAS  H28  H29
CONECT      OAS    2 CAX  CAM
CONECT      CAM    4 OAS  CAN  OAV  H30
CONECT      CAN    4 CAM  OAT  CAO  H31
CONECT      OAT    2 CAN  H32
CONECT      CAO    4 CAN  OAU  CAP  H33
CONECT      OAU    2 CAO  H34
CONECT      OAV    2 CAM  CAQ
CONECT      CAQ    4 OAV  CAR  CAP  H35
CONECT      CAR    4 CAQ  OAW  H36  H37
CONECT      OAW    2 CAR  H38
CONECT      CAP    4 CAO  CAQ  O1   H39
CONECT      O1     2 CAP  C1
CONECT      C1     4 O1   O5   C2   H40
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H41
CONECT      C6     4 C5   O6   H42  H43
CONECT      O6     2 C6   H44
CONECT      C4     4 C5   O4   C3   H45
CONECT      O4     2 C4   H46
CONECT      C3     4 C4   O3   C2   H47
CONECT      O3     2 C3   H48
CONECT      C2     4 C1   C3   O2   H49
CONECT      O2     2 C2   H50
CONECT      H1     1 CBK
CONECT      H2     1 CBK
CONECT      H3     1 CBK
CONECT      H4     1 CBJ
CONECT      H5     1 CBJ
CONECT      H6     1 CBI
CONECT      H7     1 CBI
CONECT      H8     1 CBH
CONECT      H9     1 CBH
CONECT      H10    1 CBG
CONECT      H11    1 CBG
CONECT      H12    1 CBF
CONECT      H13    1 CBF
CONECT      H14    1 CBE
CONECT      H15    1 CBE
CONECT      H16    1 CBD
CONECT      H17    1 CBD
CONECT      H18    1 CBC
CONECT      H19    1 CBC
CONECT      H20    1 CBB
CONECT      H21    1 CBB
CONECT      H22    1 CBA
CONECT      H23    1 CBA
CONECT      H24    1 CAZ
CONECT      H25    1 CAZ
CONECT      H26    1 CAY
CONECT      H27    1 CAY
CONECT      H28    1 CAX
CONECT      H29    1 CAX
CONECT      H30    1 CAM
CONECT      H31    1 CAN
CONECT      H32    1 OAT
CONECT      H33    1 CAO
CONECT      H34    1 OAU
CONECT      H35    1 CAQ
CONECT      H36    1 CAR
CONECT      H37    1 CAR
CONECT      H38    1 OAW
CONECT      H39    1 CAP
CONECT      H40    1 C1
CONECT      H41    1 C5
CONECT      H42    1 C6
CONECT      H43    1 C6
CONECT      H44    1 O6
CONECT      H45    1 C4
CONECT      H46    1 O4
CONECT      H47    1 C3
CONECT      H48    1 O3
CONECT      H49    1 C2
CONECT      H50    1 O2
END   
HET    LMD             87
HETSYN     LMD n-Tetradecyl-b-D-maltopyranosid
HETNAM     LMD tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyran
HETNAM   2 LMD oside
FORMUL      LMD    C26 H50 O11

RESIDUE   LME     22
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   CG   HB
CONECT      C1     4 CB   H11  H12  H13
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE2    1 OE2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    LME             22
HETSYN     LME (3R)-3-methyl-L-glutamic acid
HETNAM     LME (2S,3R)-2-azanyl-3-methyl-pentanedioic acid
FORMUL      LME    C6 H11 N1 O4

RESIDUE   LMF     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   C1   HZ
CONECT      C1     3 NZ   S    N1
CONECT      S      1 C1
CONECT      N1     3 C1   CM   HN1
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ     1 NZ
CONECT      HN1    1 N1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    LMF             31
HETNAM     LMF NZ(N-METHYL THIOFORMAMIDE) LYSINE
FORMUL      LMF    C8 H17 N3 O2 S1

RESIDUE   LMG    141
CONECT      C1     4 O1   C2   O6   HC1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O6   HC5
CONECT      O5     2 C6   HO5
CONECT      C6     4 C5   O5  HC61 HC62
CONECT      O6     2 C1   C5
CONECT      C7     4 O1   C8  HC71 HC72
CONECT      C8     4 C7   C9   O7   HC8
CONECT      C9     4 C8   O8  HC91 HC92
CONECT      O7     2 C8   C10
CONECT      C10    3 O7   O9   C11
CONECT      O9     1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C9   C28
CONECT      C28    3 O8   O10  C29
CONECT      O10    1 C28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    LMG            141
HETNAM     LMG 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE
FORMUL      LMG    C45 H86 O10

RESIDUE   LML     23
CONECT      C1     3 O1   OXT  CA
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      CA     4 C1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HO2    1 O2
END   
HET    LML             23
HETNAM     LML ISOBUTYL MALONIC ACID
FORMUL      LML    C7 H12 O4

RESIDUE   LMN    157
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBS
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CCR
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      OAI    2 CBM HOAI
CONECT      OAJ    2 CBN HOAJ
CONECT      OAL    2 CBP HOAL
CONECT      OAN    2 CCH HOAN
CONECT      OAP    2 CCL HOAP
CONECT      OAQ    2 CCN HOAQ
CONECT      OAR    2 CCO HOAR
CONECT      OAS    2 CCT HOAS
CONECT      OAT    2 CCU HOAT
CONECT      OAU    2 CCV HOAU
CONECT      OAV    2 CCW HOAV
CONECT      CAW    4 CAA  CAY  HAW HAWA
CONECT      CAX    4 CAB  CAZ  HAX HAXA
CONECT      CAY    4 CAW  CBA  HAY HAYA
CONECT      CAZ    4 CAX  CBB  HAZ HAZA
CONECT      CBA    4 CAY  CBC  HBA HBAA
CONECT      CBB    4 CAZ  CBD  HBB HBBA
CONECT      CBC    4 CBA  CBE  HBC HBCA
CONECT      CBD    4 CBB  CBF  HBD HBDA
CONECT      CBE    4 CBC  CBG  HBE HBEA
CONECT      CBF    4 CBD  CBH  HBF HBFA
CONECT      CBG    4 CBE  CBI  HBG HBGA
CONECT      CBH    4 CBF  CBJ  HBH HBHA
CONECT      CBI    4 CBG  CBK  HBI HBIA
CONECT      CBJ    4 CBH  CBL  HBJ HBJA
CONECT      CBK    4 CBI  CBQ  HBK HBKA
CONECT      CBL    4 CBJ  CBR  HBL HBLA
CONECT      CBM    4 OAI  CCC  HBM HBMA
CONECT      CBN    4 OAJ  CCD  HBN HBNA
CONECT      CBP    4 OAL  CCF  HBP HBPA
CONECT      CBQ    4 CBK  CCM  HBQ HBQA
CONECT      CBR    4 CBL  CCM  HBR HBRA
CONECT      CBS    4 O1   CCM  HBS HBSA
CONECT      CBT    4 OBV  CCM  HBT HBTA
CONECT      OBV    2 CBT  CCJ
CONECT      OBX    2 CCF  CCJ
CONECT      OBY    2 CCC  CCR
CONECT      OBZ    2 CCD  CCS
CONECT      OCB    2 CCQ  CCS
CONECT      CCC    4 CBM  OBY  CCN  HCC
CONECT      CCD    4 CBN  OBZ  CCO  HCD
CONECT      CCF    4 CBP  OBX  CCQ  HCF
CONECT      CCH    4 OAN  CCL  CCQ  HCH
CONECT      CCJ    4 OBV  OBX  CCL  HCJ
CONECT      CCL    4 OAP  CCH  CCJ  HCL
CONECT      CCM    4 CBQ  CBR  CBS  CBT
CONECT      CCN    4 OAQ  CCC  CCT  HCN
CONECT      CCO    4 OAR  CCD  CCU  HCO
CONECT      CCQ    4 OCB  CCF  CCH  HCQ
CONECT      CCR    4 O4   OBY  CCV  HCR
CONECT      CCS    4 OBZ  OCB  CCW  HCS
CONECT      CCT    4 OAS  CCN  CCV  HCT
CONECT      CCU    4 OAT  CCO  CCW  HCU
CONECT      CCV    4 OAU  CCR  CCT  HCV
CONECT      CCW    4 OAV  CCS  CCU  HCW
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT      HO6    1 O6
CONECT     HOAL    1 OAL
CONECT     HOAN    1 OAN
CONECT     HOAP    1 OAP
CONECT     HOAQ    1 OAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT     HOAT    1 OAT
CONECT     HOAU    1 OAU
CONECT     HOAV    1 OAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HCC    1 CCC
CONECT      HCD    1 CCD
CONECT      HCF    1 CCF
CONECT      HCH    1 CCH
CONECT      HCJ    1 CCJ
CONECT      HCL    1 CCL
CONECT      HCQ    1 CCQ
CONECT      HCR    1 CCR
CONECT      HCS    1 CCS
CONECT      HCN    1 CCN
CONECT      HCO    1 CCO
CONECT      HCT    1 CCT
CONECT      HCU    1 CCU
CONECT      HCV    1 CCV
CONECT      HCW    1 CCW
END   
HET    LMN            157
HETSYN     LMN 2,2-didecylpropane-1,3-bis-b-D-maltopyranoside
HETNAM     LMN Lauryl Maltose Neopentyl Glycol
FORMUL      LMN    C47 H88 O22

RESIDUE   LMQ     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CB2  CG   HB3
CONECT      CB2    4 CB  HB21 HB22 HB23
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HE21 HE22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HXT    1 OXT
END   
HET    LMQ             23
HETSYN     LMQ beta-methylglutamine
HETNAM     LMQ (3S)-3-methyl-L-glutamine
FORMUL      LMQ    C6 H12 N2 O3

RESIDUE   LMR     15
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    2 C4   H5
CONECT      O4B    1 C4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 O1B
CONECT      H5     1 O4A
END   
HET    LMR             15
HETSYN     LMR L-Malate
HETNAM     LMR (2S)-2-hydroxybutanedioic acid
FORMUL      LMR    C4 H6 O5

RESIDUE   LMS     37
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H6N1 H6N2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N      3 S    HN1  HN2
CONECT      S      4 N    O1P  O2P  O5'
CONECT      HA     1 O3'
CONECT      HB     1 O2'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      O1P    1 S
CONECT      O2P    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 HA   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 HB   C2'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LMS             37
HETNAM     LMS [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT
HETNAM   2 LMS ETRAHYDRO-2-FURANYL]METHYL SULFAMATE
FORMUL      LMS    C10 H14 N6 O6 S1

RESIDUE   LMT     81
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6'2 H6'1
CONECT      O1B    2 C1B  C4'
CONECT      O2B    2 C2B H2O1
CONECT      O3B    2 C3B H3O1
CONECT      O4'    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1B  C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6D  H6E
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' H2O2
CONECT      O3'    2 C3' H3O2
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      C1     4 O1'  C2   H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C11 H102 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11 H123 H122 H121
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'2    1 C6B
CONECT     H6'1    1 C6B
CONECT     H2O1    1 O2B
CONECT     H3O1    1 O3B
CONECT     H4O1    1 O4'
CONECT      H6B    1 O6B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H2O2    1 O2'
CONECT     H3O2    1 O3'
CONECT      H6'    1 O6'
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
END   
HET    LMT             81
HETNAM     LMT DODECYL-BETA-D-MALTOSIDE
FORMUL      LMT    C24 H46 O11

RESIDUE   LMU     81
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4'  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6'2 H6'1
CONECT      O1B    2 C1B  C4'
CONECT      O2B    2 C2B H2O1
CONECT      O3B    2 C3B H3O1
CONECT      O4'    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1B  C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6D  H6E
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' H2O2
CONECT      O3'    2 C3' H3O2
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      C1     4 O1'  C2   H12  H11
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C10    4 C9   C11 H102 H101
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11 H123 H122 H121
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6'2    1 C6B
CONECT     H6'1    1 C6B
CONECT     H2O1    1 O2B
CONECT     H3O1    1 O3B
CONECT     H4O1    1 O4'
CONECT      H6B    1 O6B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6D    1 C6'
CONECT      H6E    1 C6'
CONECT     H2O2    1 O2'
CONECT     H3O2    1 O3'
CONECT      H6'    1 O6'
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
END   
HET    LMU             81
HETNAM     LMU DODECYL-ALPHA-D-MALTOSIDE
FORMUL      LMU    C24 H46 O11

RESIDUE   LMZ     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 N1   C5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12 HO12
CONECT      N5     2 C5   O52
CONECT      O52    1 N5
CONECT      O4     1 C4
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
END   
HET    LMZ             34
HETNAM     LMZ 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
FORMUL      LMZ    C9 H14 N4 O7

RESIDUE   LN0     59
CONECT      C4     4 C7   C3   O5   H1
CONECT      C14    4 C13  N2   H2   H3
CONECT      C5     4 O5   C1   S1   H4
CONECT      C6     4 S1   H5   H6   H7
CONECT      C11    4 C10  C12  N2   H8
CONECT      C7     4 C4   C8   N1   H9
CONECT      C8     3 C7   C9   O8
CONECT      C9     4 C8   H10  H11  H12
CONECT      C10    3 C11  N1   O9
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C14  C12  C16  H15
CONECT      N1     3 C7   C10  H16
CONECT      N2     3 C14  C11  C15
CONECT      C3     4 C4   O7   C2   H18
CONECT      C18    4 C17  H19  H20  H21
CONECT      C17    4 C18  C16  H22  H23
CONECT      C16    4 C13  C17  H24  H25
CONECT      C15    4 N2   H26  H27  H28
CONECT      O9     1 C10
CONECT      O8     1 C8
CONECT      O5     2 C4   C5
CONECT      O7     2 C3   H29
CONECT      C2     4 C3   O6   C1   H30
CONECT      O6     2 C2   H31
CONECT      C1     4 C5   C2   O4   H32
CONECT      O4     2 C1   H33
CONECT      S1     2 C5   C6
CONECT      H1     1 C4
CONECT      H2     1 C14
CONECT      H3     1 C14
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C11
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 N1
CONECT      H18    1 C3
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C17
CONECT      H23    1 C17
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 O7
CONECT      H30    1 C2
CONECT      H31    1 O6
CONECT      H32    1 C1
CONECT      H33    1 O4
END   
HET    LN0             59
HETSYN     LN0 lincomycin, oxidized form
HETNAM     LN0 methyl 6,8-dideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]
HETNAM   2 LN0 amino}-1-thio-D-glycero-alpha-D-galacto-octopyranosid-7
HETNAM   3 LN0 -ulose
FORMUL      LN0    C18 H32 N2 O6 S1

RESIDUE   LN1     56
CONECT      O8     1 C7
CONECT      C7     3 O8   C6   H7
CONECT      C6     3 C7   C9   C5
CONECT      C9     3 C6   CG   H9
CONECT      CG     3 C9   CD1  ND2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   ND2  HE2
CONECT      ND2    3 CG   CE2  C5
CONECT      C5     3 C6   ND2  N4
CONECT      N4     3 C5   C3   HN4
CONECT      C3     4 N4   C3A  C2   H3
CONECT      C3A    3 C3   O3A  O3B
CONECT      O3A    2 C3A HO3A
CONECT      O3B    1 C3A
CONECT      C2     4 C3   S1   CG2  CG1
CONECT      S1     3 C2   O12  O13
CONECT      O12    2 S1  HO12
CONECT      O13    1 S1
CONECT      CG2    4 C2   HG2 HG2A HG2B
CONECT      CG1    4 C2   OAV  HG1 HG1A
CONECT      OAV    2 CG1  CAX
CONECT      CAX    3 OAV  OAD  CAS
CONECT      OAD    1 CAX
CONECT      CAS    4 CAX  CAY  HAS HASA
CONECT      CAY    3 CAS  CAQ  CAM
CONECT      CAQ    3 CAY  CBA  HAQ
CONECT      CAM    3 CAY  CAN  HAM
CONECT      CAN    3 CAM  CAZ  HAN
CONECT      CAZ    3 CAN  OAH  CBA
CONECT      OAH    2 CAZ HOAH
CONECT      CBA    3 CAQ  CAZ  OAI
CONECT      OAI    2 CBA HOAI
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HN4    1 N4
CONECT      H3     1 C3
CONECT     HO3A    1 O3A
CONECT     HO12    1 O12
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
END   
HET    LN1             56
HETNAM     LN1 (3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylin
HETNAM   2 LN1 dolizin-3-yl)-3-sulfino-D-valine
FORMUL      LN1    C22 H22 N2 O9 S1

RESIDUE   LN5     30
CONECT      CT1    4 CH1 H1T1 H2T1 H3T1
CONECT      CH1    4 CT1  CZ  H1H1 H2H1
CONECT      CZ     3 CH1  NH2  NE
CONECT      NH2    2 CZ  H1H2
CONECT      NE     3 CZ   CD   HNE
CONECT      CD     4 NE   CG   H1D  H2D
CONECT      CG     4 CD   CB   H1G  H2G
CONECT      CB     4 CG   CA   H1B  H2B
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OA2  OA1
CONECT      OA2    1 C
CONECT      OA1    2 C    H15
CONECT      N      3 CA   H1N  H2N
CONECT     H1H2    1 NH2
CONECT     H1T1    1 CT1
CONECT     H2T1    1 CT1
CONECT     H3T1    1 CT1
CONECT     H1H1    1 CH1
CONECT     H2H1    1 CH1
CONECT      HNE    1 NE
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HA     1 CA
CONECT      H15    1 OA1
CONECT      H1N    1 N
CONECT      H2N    1 N
END   
HET    LN5             30
HETSYN     LN5 (2S)-2-azanyl-5-(propanimidoylamino)pentanoic acid
HETNAM     LN5 N5-(1-iminopropyl)-L-ornithine
FORMUL      LN5    C8 H17 N3 O2

RESIDUE   LN6     36
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   CH1  NH2
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      CH1    4 CZ   CT1  HH1 HH1A
CONECT      NH2    2 CZ  HNH2
CONECT      CI1    4 CK1  CT1  HI1 HI1A
CONECT      CK1    4 CI1  HK1 HK1A HK1B
CONECT      CT1    4 CH1  CI1  HT1 HT1A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOA2    1 OA2
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT     HNH2    1 NH2
CONECT      HI1    1 CI1
CONECT     HI1A    1 CI1
CONECT      HK1    1 CK1
CONECT     HK1A    1 CK1
CONECT     HK1B    1 CK1
CONECT      HT1    1 CT1
CONECT     HT1A    1 CT1
END   
HET    LN6             36
HETSYN     LN6 N5-(1-iminopentyl)-L-ornithine
HETNAM     LN6 N~5~-[(1E)-pentanimidoyl]-L-ornithine
FORMUL      LN6    C10 H21 N3 O2

RESIDUE   LN7     38
CONECT      C      3 CA   OA1  OA2
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     4 NE   CH1  NH2  HZ
CONECT      OA1    2 C   HOA1
CONECT      OA2    1 C
CONECT      CH1    4 CZ   CT1  HH1 HH1A
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      CI1    4 CK1  CT1  HI1 HI1A
CONECT      CK1    4 CI1  HK1 HK1A HK1B
CONECT      CT1    4 CH1  CI1  HT1 HT1A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HZ     1 CZ
CONECT     HOA1    1 OA1
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
CONECT      HI1    1 CI1
CONECT     HI1A    1 CI1
CONECT      HK1    1 CK1
CONECT     HK1A    1 CK1
CONECT     HK1B    1 CK1
CONECT      HT1    1 CT1
CONECT     HT1A    1 CT1
END   
HET    LN7             38
HETNAM     LN7 N~5~-[(1S)-1-aminopentyl]-L-ornithine
FORMUL      LN7    C10 H23 N3 O2

RESIDUE   LNA     54
CONECT      O20    2 C1  HO20
CONECT      C1     3 O20  O19  C2
CONECT      O19    1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N21  C11
CONECT      N21    3 C10  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO20    1 O20
END   
HET    LNA             54
HETNAM     LNA (9E,12Z)-10-nitrooctadeca-9,12-dienoic acid
FORMUL      LNA    C18 H31 N1 O4

RESIDUE   LNB     54
CONECT      O20    2 C1  HO20
CONECT      C1     3 O20  O19  C2
CONECT      O19    1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  N21  C13
CONECT      N21    3 C12  O22  O23
CONECT      O22    1 N21
CONECT      O23    1 N21
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT     HO20    1 O20
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    LNB             54
HETNAM     LNB (9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
FORMUL      LNB    C18 H31 N1 O4

RESIDUE   LNC     84
CONECT      N7N    3 C7N HN71 HN72
CONECT      C7N    3 N7N  O7N  C3N
CONECT      O7N    1 C7N
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4
CONECT      C5N    3 C4N  CGS  C6N
CONECT      CGS    4 C5N  CBS HGS1 HGS2
CONECT      CBS    4 CGS  CAS HBS1 HBS2
CONECT      CAS    4 CBS  OAS  CS   HAS
CONECT      OAS    2 CAS  H1
CONECT      CS     3 CAS  O1S  O2S
CONECT      O1S    1 CS
CONECT      O2S    2 CS   H2S
CONECT      C6N    3 C5N  N1N  H6
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C2N    3 C3N  N1N  H2
CONECT      C1D    4 N1N  O4D  C2D  H1'
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 O4D  C5D  C3D  H4'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    2 PN   HO1
CONECT      O2N    1 PN
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H11  H12
CONECT      C4B    4 C5B  O4B  C3B  H5
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H7
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H8
CONECT      C3B    4 C4B  C2B  O3B  H3'
CONECT      O3B    2 C3B  H9
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H10
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A H111
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3D    4 C4D  O3D  C2D H122
CONECT      O3D    2 C3D  H13
CONECT      C2D    4 C1D  C3D  O2D  H14
CONECT      O2D    2 C2D  H15
CONECT     HN71    1 N7N
CONECT     HN72    1 N7N
CONECT      H4     1 C4N
CONECT     HGS1    1 CGS
CONECT     HGS2    1 CGS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT      HAS    1 CAS
CONECT      H1     1 OAS
CONECT      H2S    1 O2S
CONECT      H6     1 C6N
CONECT      H2     1 C2N
CONECT      H1'    1 C1D
CONECT      H4'    1 C4D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      HO1    1 O1N
CONECT      H11    1 C5B
CONECT      H12    1 C5B
CONECT      H5     1 C4B
CONECT      H7     1 C1B
CONECT      H2'    1 C2B
CONECT      H8     1 O2B
CONECT      H3'    1 C3B
CONECT      H9     1 O3B
CONECT      H10    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT     H111    1 C2A
CONECT     H122    1 C3D
CONECT      H13    1 O3D
CONECT      H14    1 C2D
CONECT      H15    1 O2D
END   
HET    LNC             84
HETSYN     LNC S-LAC-NAD+
HETNAM     LNC (3S)-5-(3-CARBOXY-3-HYDROXYPROPYL) NICOTINAMIDE-ADENINE
HETNAM   2 LNC -DINUCLEOTIDE
FORMUL      LNC    C25 H33 N7 O17 P2

RESIDUE   LNE     29
CONECT      N9     3 C10  HN9  H2
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    3 C10  N12  O25
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C10  C16  H15 H15A
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      O25    1 C11
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H2     1 N9
END   
HET    LNE             29
HETNAM     LNE N-ethyl-L-leucinamide
FORMUL      LNE    C8 H18 N2 O1

RESIDUE   LNG     42
CONECT      O11    2 C1   HO
CONECT      O1     1 C1
CONECT      C1     3 O11  O1   C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4  H3C1
CONECT      C4     3 C3   C5  H4C1
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      HO     1 O11
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H4C1    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    LNG             42
HETNAM     LNG Delta-3isotetradecenoic acid
FORMUL      LNG    C14 H26 O2

RESIDUE   LNH     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 C8   C12  C14
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16 HO18
CONECT      C19    3 C11  C20  N24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  N30
CONECT      N22    3 C21  C23  N27
CONECT      C23    3 N22  N24  C25
CONECT      N24    2 C19  C23
CONECT      C25    3 C23  C26  C28
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 N22  C26
CONECT      C28    2 C25  N29
CONECT      N29    1 C28
CONECT      N30    3 C21  C31 HN30
CONECT      C31    4 N30  C32  C33  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C31  C32  H33 H33A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO18    1 O18
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
END   
HET    LNH             54
HETNAM     LNH 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyraz
HETNAM   2 LNH olo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid
FORMUL      LNH    C23 H21 N7 O3

RESIDUE   LNK     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H23    1 C5
END   
HET    LNK             17
HETNAM     LNK PENTANE
FORMUL      LNK    C5 H12

RESIDUE   LNL     50
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    LNL             50
HETNAM     LNL ALPHA-LINOLENIC ACID
FORMUL      LNL    C18 H30 O2

RESIDUE   LNM     26
CONECT      N13    3 C14 HN13  H2
CONECT      C14    4 N13  C15  C22  H14
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H25
CONECT      C17    4 N16  H17 H17A  H26
CONECT      C22    4 C14  C27  H22 H22A
CONECT      O23    1 C15
CONECT      C27    4 C22  C28  C29  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H25    1 N16
CONECT      H26    1 C17
CONECT      H2     1 N13
END   
HET    LNM             26
HETNAM     LNM N-methyl-L-leucinamide
FORMUL      LNM    C7 H16 N2 O1

RESIDUE   LNO     24
CONECT      N      3 CA   HN1 HN2A
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N2     3 C    ON2  HN2
CONECT      ON2    2 N2   HO2
CONECT      HN1    1 N
CONECT     HN2A    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN2    1 N2
CONECT      HO2    1 ON2
END   
HET    LNO             24
HETNAM     LNO L-LEUCYL-HYDROXYLAMINE
FORMUL      LNO    C6 H14 N2 O2

RESIDUE   LNP     88
CONECT      CAA    4 CAB  CAF  HAA HAAA
CONECT      CAB    4 CAA  CAC  CAG  HAB
CONECT      CAC    3 CAB  CAD  CAJ
CONECT      CAD    4 CAC  CAE  CAO  CAR
CONECT      CAE    4 CAD  CAF  CAQ  CAS
CONECT      CAF    4 CAA  CAE  HAF HAFA
CONECT      CAG    4 CAB  CAH  CAK  CAT
CONECT      CAH    4 CAG  CAI  CAN  HAH
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    3 CAC  CAI  HAJ
CONECT      CAK    4 CAG  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  OBH  HAM
CONECT      CAN    4 CAH  CAM  CAW  CAX
CONECT      CAO    4 CAD  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAE  CAP  CAV  HAQ
CONECT      CAR    3 CAD  CBF  HAR
CONECT      CAS    4 CAE  HAS HASA HASB
CONECT      CAT    4 CAG  HAT HATA HATB
CONECT      CAV    4 CAQ  CAY  CAZ  HAV
CONECT      CAW    4 CAN  HAW HAWA HAWB
CONECT      CAX    4 CAN  HAX HAXA HAXB
CONECT      CAY    4 CAV  HAY HAYA HAYB
CONECT      CAZ    4 CAV  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  CBE  HBC
CONECT      CBD    4 CBC  HBD HBDA HBDB
CONECT      CBE    4 CBC  HBE HBEA HBEB
CONECT      CBF    3 CAR  CBG  CBH
CONECT      CBG    4 CBF  CBH  HBG HBGA
CONECT      CBH    4 CBF  CBG  HBH HBHA
CONECT      OBH    2 CAM HOBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HAWB    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HOBH    1 OBH
END   
HET    LNP             88
HETNAM     LNP (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanos
HETNAM   2 LNP t-7-en-3-ol
FORMUL      LNP    C33 H54 O1

RESIDUE   LNQ     45
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13  C15 H141
CONECT      C15    3 N14  C16  C18
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C15  C17  N21
CONECT      O19    1 C16
CONECT      O20    1 C17
CONECT      N21    3 C18 H211 H212
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    LNQ             45
HETNAM     LNQ 3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}
HETNAM   2 LNQ -CYCLOBUT-3-ENE-1,2-DIONE
FORMUL      LNQ    C14 H24 N2 O5

RESIDUE   LNR     23
CONECT      OAC    2 CAJ HOAC
CONECT      CAJ    3 OAC  CAG  CAI
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAI    3 CAJ  OAB  CAE
CONECT      OAB    2 CAI HOAB
CONECT      CAE    3 CAI  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAG  CAF  CAL
CONECT      CAL    4 CAK  OAD  CAH  HAL
CONECT      OAD    2 CAL HOAD
CONECT      CAH    4 CAL  NAA  HAH HAHA
CONECT      NAA    3 CAH HNAA HNAB
CONECT     HOAC    1 OAC
CONECT      HAG    1 CAG
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    LNR             23
HETSYN     LNR NORADRENALINE
HETNAM     LNR L-NOREPINEPHRINE
FORMUL      LNR    C8 H11 N1 O3

RESIDUE   LNT     39
CONECT      N14    3 CA   H    H2
CONECT      CA     4 N14  C16  C17  H15
CONECT      C16    4 CA   O21  O22  N23
CONECT      C17    4 CA   C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      O21    2 C16 HO21
CONECT      O22    2 C16 HO22
CONECT      N23    3 C16  C24 HN23
CONECT      C24    4 N23  C    C27  H24
CONECT      C      3 C24  O    OXT
CONECT      O      1 C
CONECT      C27    4 C24  OG1  C29  H27
CONECT      OG1    2 C27 HOG1
CONECT      C29    4 C27  H29 H29A H29B
CONECT      H      1 N14
CONECT      H2     1 N14
CONECT      H15    1 CA
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT      OXT    2 C    HXT
CONECT      H27    1 C27
CONECT     HOG1    1 OG1
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HXT    1 OXT
END   
HET    LNT             39
HETNAM     LNT N-[(2S)-2-amino-1,1-dihydroxy-4-methylpentyl]-L-threoni
HETNAM   2 LNT ne
FORMUL      LNT    C10 H22 N2 O5

RESIDUE   LNV     46
CONECT      CAA    3 CAB  OAF  CAG
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    4 CAB  CAD  NAZ  HAC
CONECT      CAD    4 CAC  CAE  NBG  HAD
CONECT      CAE    4 CAD  OAF  CAJ  HAE
CONECT      OAF    2 CAA  CAE
CONECT      CAG    3 CAA  OAH  OAI
CONECT      OAH    2 CAG HOAH
CONECT      OAI    1 CAG
CONECT      CAJ    4 CAE  CAK  OAW  HAJ
CONECT      CAK    4 CAJ  CAL  OAY  HAK
CONECT      CAL    4 CAK  OAM  HAL HALA
CONECT      OAM    2 CAL HOAM
CONECT      OAW    2 CAJ  CAX
CONECT      CAX    4 OAW  HAX HAXA HAXB
CONECT      OAY    2 CAK HOAY
CONECT      NAZ    3 CAC  CBA HNAZ
CONECT      CBA    3 NAZ  NBB  NBC
CONECT      NBB    2 CBA HNBB
CONECT      NBC    3 CBA HNBC HNBA
CONECT      CBD    3 CBE  OBF  NBG
CONECT      CBE    4 CBD  HBE HBEA HBEB
CONECT      OBF    1 CBD
CONECT      NBG    3 CAD  CBD HNBG
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HOAM    1 OAM
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT     HOAY    1 OAY
CONECT     HNAZ    1 NAZ
CONECT     HNBB    1 NBB
CONECT     HNBC    1 NBC
CONECT     HNBA    1 NBC
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT     HNBG    1 NBG
CONECT     HOAH    1 OAH
END   
HET    LNV             46
HETSYN     LNV Laninamivir
HETNAM     LNV 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri
HETNAM   2 LNV deoxy-7-O-methyl-D-glycero-D-galacto-non-2-enonic acid
FORMUL      LNV    C13 H22 N4 O7

RESIDUE   LO1     24
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   O2   N7
CONECT      O2     1 C2
CONECT      C1'    3 C2'  C6'  N7
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      4 C4'  N1   HC1  HC2
CONECT      N1     3 C   H1N1 H1N2
CONECT      N7     3 C2   C1'  H7
CONECT      HXT    1 OXT
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H7     1 N7
END   
HET    LO1             24
HETNAM     LO1 [[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,
FORMUL      LO1    C9 H10 N2 O3

RESIDUE   LO2     57
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C18
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8  CL10  C11
CONECT     CL10    1 C9
CONECT      C11    3 C9   O12  C14
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  H13 H13A H13B
CONECT      C14    3 C11  O15  C17
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  H16 H16A H16B
CONECT      C17    3 C7   C14  H17
CONECT      C18    3 N5   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C21  O25  C26  C30
CONECT      O25    2 C24 HO25
CONECT      C26    4 C24  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT      C30    4 C24  F31  F32  F33
CONECT      F31    1 C30
CONECT      F32    1 C30
CONECT      F33    1 C30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HO25    1 O25
END   
HET    LO2             57
HETSYN     LO2 2-[4-(Butyl{[3-chloro-4,5-bis(methyloxy)phenyl]methyl}a
HETSYN   2 LO2 mino)phenyl]-1,1,1,3,3,3-hexafluoro-2-propanol
HETNAM     LO2 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-
HETNAM   2 LO2 1,1,1,3,3,3-hexafluoropropan-2-ol
FORMUL      LO2    C22 H24 Cl1 F6 N1 O3

RESIDUE   LO3    124
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   C21
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C1
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C6   HO3
CONECT      C4     3 C3   C5   C32
CONECT      O4     2 C7   C33
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C9   C13
CONECT      C6     4 O3   C5   C7   H6
CONECT      O6     2 C15  C34
CONECT      C7     4 O4   C6   C8   H7
CONECT      O7     2 C17  C36
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 C19  C37
CONECT      C9     4 O5   C8   C10  H9
CONECT      O9     2 C23  HO9
CONECT      C10    3 C9   C11  H10
CONECT      O10    2 C27  C31
CONECT      C11    3 C10  C12  H11
CONECT      O11    2 C29  C41
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 O5   C12  C14  H13
CONECT      O13    2 C16  C35
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 O6   C14  C16  H15
CONECT      C16    4 O13  C15  C17  C35
CONECT      C17    4 O7   C16  C18  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 O8   C18  C20  H19
CONECT      C20    4 C19  C21  C38  H20
CONECT      C21    4 O1   C20  C22  H21
CONECT      C22    4 C21  C23  C39  H22
CONECT      C23    4 O9   C22  C24  H23
CONECT      C24    4 C23  C25  C40  H24
CONECT      C25    4 C24  C26  H25  H69
CONECT      C26    4 C25  C27  H26  H70
CONECT      C27    4 O10  C26  C28  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 O11  C28  C30  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 O10  C30  C42  H31
CONECT      C32    4 C4   H32 H32A H32B
CONECT      C33    4 O4   H33 H33A H33B
CONECT      C34    4 O6   H34 H34A H34B
CONECT      C35    4 O13  C16  H35 H35A
CONECT      C36    4 O7   H36 H36A H36B
CONECT      C37    4 O8   H37 H37A H37B
CONECT      C38    4 C20  H38 H38A H38B
CONECT      C39    4 C22  H39 H39A H39B
CONECT      C40    4 C24  H40 H40A H40B
CONECT      C41    4 O11  H41 H41A H41B
CONECT      C42    4 C31  H42 H42A H42B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H69    1 C25
CONECT      H70    1 C26
END   
HET    LO3            124
HETNAM     LO3 (1S,3S,4S,5S,7R,8S,9R,12E,14E,16R,17R,19R)-16-hydroxy-9
HETNAM   2 LO3 -{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyl
HETNAM   3 LO3 tetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-3,5,7,17-
HETNAM   4 LO3 tetramethoxy-8,14-dimethyl-11H-spiro[10,23-dioxabicyclo
HETNAM   5 LO3 [17.3.1]tricosa-12,14,20-triene-4,2'-oxiran]-11-one
FORMUL      LO3    C42 H70 O12

RESIDUE   LOA     72
CONECT      C1     4 C2   C10  H1   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   C26
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     4 C4   C6   C10  H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   C14  H13
CONECT      C9     4 C8   C10  C11  H14
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H15  H16
CONECT      C12    4 C11  C13  H17  H18
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    4 C13  C16  C20  H24
CONECT      C18    4 C13  H25  H26  H27
CONECT      C19    4 C10  H28  H29  H30
CONECT      C20    4 C17  C21  C22  H31
CONECT      C21    4 C20  H32  H33  H34
CONECT      C22    4 C20  C23  H35  H36
CONECT      C23    4 C22  C24  H37  H38
CONECT      C24    3 C23  OT1  OT2
CONECT      C25    4 C26  H39  H40  H41
CONECT      C26    3 O3   C25  O25
CONECT      OT1    1 C24
CONECT      OT2    2 C24  H42
CONECT      O25    1 C26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C17
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C21
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C22
CONECT      H37    1 C23
CONECT      H38    1 C23
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C25
CONECT      H42    1 OT2
END   
HET    LOA             72
HETSYN     LOA Lithocholic acid acetate
HETNAM     LOA (3beta,5beta,9beta)-3-(acetyloxy)cholan-24-oic acid
FORMUL      LOA    C26 H42 O4

RESIDUE   LOB     52
CONECT      O1     1 C3
CONECT      C3     3 O1   C1   C8
CONECT      C1     3 C3   C2   C4
CONECT      C2     3 C1   C5   H2
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C4   H7
CONECT      C4     3 C1   C7   H4
CONECT      C8     4 C3   C9  H8C1 H8C2
CONECT      C9     4 C8   C12  N1   H9
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C13 H151 H152
CONECT      C13    4 C15  C11 H131 H132
CONECT      C11    4 C13  N1   C14  H11
CONECT      N1     3 C9   C11  C22
CONECT      C22    4 N1  H221 H222 H223
CONECT      C14    4 C11  C16 H141 H142
CONECT      C16    4 C14  O2   C17  H16
CONECT      O2     2 C16  HA
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C10  H21
CONECT      C10    3 C21  C19  H10
CONECT      C19    3 C17  C10  H19
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      HA     1 O2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H19    1 C19
END   
HET    LOB             52
HETSYN     LOB 2-{(2S,6R)-6-[(2R)-2-HYDROXY-2-PHENYLETHYL]-1-METHYLPIP
HETSYN   2 LOB ERIDIN-2-YL}-1-PHENYLETHANONE
HETNAM     LOB LOBELINE
FORMUL      LOB    C22 H27 N1 O2

RESIDUE   LOC     54
CONECT      O4     1 C12
CONECT      C12    3 O4   C13  N1
CONECT      C13    4 C12  H13 H13A H13B
CONECT      N1     3 C12  C11  HN1
CONECT      C11    4 N1   C14  C10  H11
CONECT      C14    3 C11  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     3 C9   C7   C22
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C3   O3
CONECT      C3     3 C5   C1   O2
CONECT      C1     3 C3   O1   C22
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   H2   H2A  H2B
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H4   H4A  H4B
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H6   H6A  H6B
CONECT      C22    3 C8   C1   C21
CONECT      C21    3 C14  C22  C20
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C16  O6
CONECT      C16    3 C15  C17  O5
CONECT      O5     1 C16
CONECT      O6     2 C17  C18
CONECT      C18    4 O6   H18 H18A H18B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    LOC             54
HETSYN     LOC COLCHICINE
HETNAM     LOC N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benz
HETNAM   2 LOC o[d]heptalen-7-yl]ethanamide
FORMUL      LOC    C22 H25 N1 O6

RESIDUE   LOF     22
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    LOF             22
HETNAM     LOF 3-PHENYL-LACTIC ACID
FORMUL      LOF    C9 H10 O3

RESIDUE   LOG     30
CONECT      C2     4 C3   N2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H81C H82C H83C
CONECT      N2     3 C2   C7   HA
CONECT      O1     2 N1   H1
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   H6
CONECT      C1     3 C2   O5   N1
CONECT      O7     1 C7
CONECT      N1     2 O1   C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H1     1 O1
END   
HET    LOG             30
HETNAM     LOG LOGNAC
FORMUL      LOG    C8 H14 N2 O6

RESIDUE   LOI     40
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C4   C11  H5
CONECT      C6     3 C10  C12  H6
CONECT      C7     3 C9   S23  H7
CONECT      C8     3 N16  N21  H8
CONECT      C10    3 C4   C6   S24
CONECT      C13    3 N17  N20  S23
CONECT      C15    3 C12  N20  O22
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      C2     4 N19  H2   H2A  H2B
CONECT      C3     4 N21  H3   H3A  H3B
CONECT      C9     3 C7   C1   N17
CONECT      C11    3 C5   C12  N19
CONECT      C12    3 C6   C15  C11
CONECT      C14    3 N18  N21  S24
CONECT      N16    2 C8   N18
CONECT      N17    2 C13  C9
CONECT      N18    2 C14  N16
CONECT      N19    3 C2   C11 HN19
CONECT      N20    3 C13  C15 HN20
CONECT      N21    3 C8   C3   C14
CONECT      O22    1 C15
CONECT      S23    2 C7   C13
CONECT      S24    2 C10  C14
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT     HN19    1 N19
CONECT     HN20    1 N20
END   
HET    LOI             40
HETNAM     LOI 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-met
HETNAM   2 LOI hyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
FORMUL      LOI    C15 H16 N6 O1 S2

RESIDUE   LOL     24
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CG     4 CD1  CD2  CB   HG
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   N    C    HA
CONECT      C      4 CA   O    OXT  HC
CONECT      O      2 C    HO
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HG     1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HO     1 O
CONECT      HXT    1 OXT
END   
HET    LOL             24
HETNAM     LOL (2S)-2-amino-4-methylpentane-1,1-diol
FORMUL      LOL    C6 H15 N1 O2

RESIDUE   LOM      8
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   S1   H3
CONECT      S1     2 C1   C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    LOM              8
HETNAM     LOM THIAZOLE
FORMUL      LOM    C3 H3 N1 S1

RESIDUE   LOP    113
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   O1   H21  H22
CONECT      O1     2 C2   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   C3
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   C5   O5   H4
CONECT      C5     4 C4   O6   H51  H52
CONECT      O5     2 C4   C6
CONECT      O6     2 C5   C24
CONECT      C6     3 O5   O7   C7
CONECT      O7     1 C6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O6   O8   C25
CONECT      O8     1 C24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
xxCONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    LOP            113
HETSYN     LOP LAURYL OLEYL PHOSPHATIDYL ETHANOLAMINE
HETNAM     LOP (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-
HETNAM   2 LOP [(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE
FORMUL      LOP    C35 H68 N1 O8 P1

RESIDUE   LOR     42
CONECT      CL     1 C6
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   C4   N8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 CL   C5   C7   H6
CONECT      C7     3 C6   C8   N8
CONECT      C8     3 C7   O81  O82
CONECT      N8     2 C3   C7
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  N22  C23  H22
CONECT      N22    3 C22 HN22 HN2A
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O81    1 C8
CONECT      O82    2 C8  HO82
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO82    1 O82
END   
HET    LOR             42
HETSYN     LOR (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-
HETSYN   2 LOR 2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carbo
HETSYN   3 LOR xylic acid
HETNAM     LOR LORACABEF (Open form)
FORMUL      LOR    C16 H18 Cl1 N3 O4

RESIDUE   LOS     49
CONECT      N2     3 OS   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      CG     3 ND1  CD2  HG
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 OS   C8   C12
CONECT      N26    3 OS   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 OS   C32  C36
CONECT      ND1    3 OS   CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      HG     1 CG
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
END   
HET    LOS             49
HETNAM     LOS LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
FORMUL      LOS    C23 H19 N6 Os1 2+

RESIDUE   LOV     41
CONECT      CD1    4 C1G HD11 HD12 HD13
CONECT      CD2    4 C1G HD21 HD22 HD23
CONECT      C1G    4 CD1  CD2  C1B  H1G
CONECT      C1B    4 C1G  C1A H1B1 H1B2
CONECT      C1A    4 C1B  CS   N    H1A
CONECT      CS     4 C1A  OS   CT   HS1
CONECT      N      3 C1A  H    H2
CONECT      OS     2 CS   HOS
CONECT      CT     4 CS   CA   HT1  HT2
CONECT      CA     4 CT   CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H1G    1 C1G
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H1A    1 C1A
CONECT      HS1    1 CS
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HOS    1 OS
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    LOV             41
HETNAM     LOV 5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID
FORMUL      LOV    C12 H25 N1 O3

RESIDUE   LOX     21
CONECT      C1     3 C2   N1   N2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C1   C5   HN1
CONECT      O22    2 N2  HO22
CONECT      N2     2 C1   O22
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT     HO22    1 O22
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    LOX             21
HETSYN     LOX XYLOSE-DERIVED LACTAM OXIME
HETNAM     LOX 3,4,5-TRIHYDOXY-PIPERIDINE-2-ONE-OXIME
FORMUL      LOX    C5 H10 N2 O4

RESIDUE   LOZ     53
CONECT      C27    3 C29  C25  H27
CONECT      C29    3 C27  C31  H29
CONECT      C25    3 C27  C24  H25
CONECT      C31    3 C29  C23  H31
CONECT      C7     3 C9   C6   H7
CONECT      C9     3 C7   C11  H9
CONECT      C5     3 C6   C17  C2
CONECT      C24    3 C25  C23  C33
CONECT      C23    3 C31  C24  C21
CONECT      C6     3 C7   C5   C18
CONECT      C11    3 C9   C17  O12
CONECT      C17    3 C5   C11  O16
CONECT      C2     3 C5   O3   O1
CONECT      C40    3 C42  N38  O41
CONECT      C33    4 C24  C36 H331 H332
CONECT      C13    4 O12  O16 H131 H132
CONECT      C21    4 C23  C36  C18  H21
CONECT      C36    4 C33  C21  N38  H36
CONECT      C18    4 C6   C21 H181 H182
CONECT      C42    4 C40  C45 H421 H422
CONECT      C45    4 C42  C48 H451 H452
CONECT      C48    4 C45  N51 H481 H482
CONECT      N38    3 C40  C36  H38
CONECT      N51    3 C48 H511 H512
CONECT      O3     2 C2   H3
CONECT      O1     1 C2
CONECT      O41    1 C40
CONECT      O12    2 C11  C13
CONECT      O16    2 C17  C13
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H21    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 O3
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H38    1 N38
CONECT      H36    1 C36
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H511    1 N51
CONECT     H512    1 N51
END   
HET    LOZ             53
HETNAM     LOZ 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-in
HETNAM   2 LOZ den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      LOZ    C22 H24 N2 O5

RESIDUE   LP1    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      C7     3 C8   C11  C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C20    4 C21  N19  C23  H20
CONECT      C21    3 C20  N26  O22
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C32  C28  H27
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C35    3 C33  O36  N37
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C7   C5   H61  H62
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C20  C17  HNJ
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C30  C31  C28  H29
CONECT      O34    2 C32  HOY
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN7
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN3
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNJ    1 N19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      HOY    1 O34
CONECT      HN7    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    LP1            116
HETNAM     LP1 4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL-PROPIONYLAMINO)-4-
HETNAM   2 LP1 METHYL-PENTANOYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACI
HETNAM   3 LP1 D [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PRO
HETNAM   4 LP1 PYL]-AMIDE
FORMUL      LP1    C45 H58 N6 O7

RESIDUE   LP2    116
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   HN4
CONECT      C5     4 N4   C6   C17  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C10  C11  C14
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15  H16
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  HNJ
CONECT      C20    4 N19  C21  C23  H20
CONECT      C21    3 C20  O22  N26
CONECT      O22    1 C21
CONECT      C23    4 C20  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      N26    3 C21  C27  HNQ
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C27  C33  O34  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      O34    2 C32  HOY
CONECT      C35    3 C33  O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  HN7
CONECT      C38    4 N37  C39  C41  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    3 C38  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  HN3
CONECT      C44    4 N43  C45  C56  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C51  H49
CONECT      C50    3 C46  C51  C52
CONECT      C51    3 C49  C50  C53
CONECT      C52    3 C50  C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C52  C55  H54
CONECT      C55    3 C53  C54  H55
CONECT      C56    3 C44  O57  N58
CONECT      O57    1 C56
CONECT      N58    3 C56  HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HNJ    1 N19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      HNQ    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HOY    1 O34
CONECT      HN7    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HN3    1 N43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      HN1    1 N58
CONECT      HN2    1 N58
END   
HET    LP2            116
HETNAM     LP2 N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMIN
HETNAM   2 LP2 O-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONY
HETNAM   3 LP2 L]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE
FORMUL      LP2    C45 H58 N6 O7

RESIDUE   LP3     90
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HO2    1 O2
xxCONECT      H1P    1 O1P
END   
HET    LP3             90
HETNAM     LP3 (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-
HETNAM   2 LP3 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      LP3    C26 H55 N1 O7 P1 1+

RESIDUE   LP4    114
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C28
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P45
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C16  H8   H8A
CONECT      C16    4 C8   C17  O44  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    3 O3   C29  O42
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  O43  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      O42    1 C28
CONECT      O43    2 C30 HO43
CONECT      O44    2 C16 HO44
CONECT      P45    4 O4   O46  O47  O48
CONECT      O46    2 P45 HO46
CONECT      O47    2 P45 HO47
CONECT      O48    1 P45
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT     HO43    1 O43
CONECT     HO44    1 O44
xxCONECT     HO46    1 O46
xxCONECT     HO47    1 O47
END   
HET    LP4            114
HETNAM     LP4 2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hy
HETNAM   2 LP4 droxytetradecanoyl]amino}-4-O-phosphono-beta-D-glucopyr
HETNAM   3 LP4 anose
FORMUL      LP4    C34 H66 N1 O12 P1

RESIDUE   LP5    114
CONECT      O48    2 P45 HO48
CONECT      P45    4 O48  O46  O47  O1
CONECT      O46    2 P45 HO46
CONECT      O47    1 P45
CONECT      O1     2 P45  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7   C16  H81  H82
CONECT      C16    4 C8   O44  C17  H16
CONECT      O44    2 C16 HO44
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      O7     1 C7
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   C28
CONECT      C28    3 O3   O42  C29
CONECT      O42    1 C28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O43  C31  H30
CONECT      O43    2 C30 HO43
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
xxCONECT     HO48    1 O48
xxCONECT     HO46    1 O46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H16    1 C16
CONECT     HO44    1 O44
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     HO43    1 O43
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    LP5            114
HETNAM     LP5 (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R
HETNAM   2 LP5 )-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-
HETNAM   3 LP5 2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE
FORMUL      LP5    C34 H66 N1 O12 P1

RESIDUE   LP6     37
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   CE  HD1C HD2C
CONECT      CE     4 CD   NZ  HE1C HE2C
CONECT      NZ     3 CE   CM   CCD
CONECT      CM     4 NZ   C13 HM1C HM2C
CONECT      C      3 CA   O    OXT
CONECT      C13    4 CM   CCA H131 H132
CONECT      O      1 C
CONECT      CCA    4 C13  CCC HCA1 HCA2
CONECT      CCC    4 CCA  CCD HCC1 HCC2
CONECT      CCD    4 NZ   CCC HCD1 HCD2
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HE1C    1 CE
CONECT     HE2C    1 CE
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HOT    1 OXT
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
END   
HET    LP6             37
HETNAM     LP6 6-piperidin-1-yl-L-norleucine
FORMUL      LP6    C11 H22 N2 O2

RESIDUE   LP7     30
CONECT      C      3 C1   C2   H
CONECT      N      2 C1   C4
CONECT      O      2 C8   H11
CONECT      C1     3 C    N    H1
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 N    C3   N5
CONECT      N5     3 C4   C6   O9
CONECT      C6     3 N5   C7   O10
CONECT      C7     4 C6   C8   C11  H7
CONECT      C8     4 O    C3   C7   H12
CONECT      O9     2 N5   HO9
CONECT      O10    1 C6
CONECT      C11    3 C7   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H11    1 O
CONECT      H12    1 C8
END   
HET    LP7             30
HETNAM     LP7 ethyl 1,4-dihydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine
HETNAM   2 LP7 -3-carboxylate
FORMUL      LP7    C11 H12 N2 O5

RESIDUE   LP8     32
CONECT      C      3 N    C2   O3
CONECT      N      3 C    O    C4
CONECT      O      2 N    HO
CONECT      C1     3 C2   C5   O10
CONECT      C2     3 C    C1   C11
CONECT      O3     1 C
CONECT      C4     3 N    C5   N9
CONECT      C5     3 C1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C4   C8
CONECT      O10    2 C1  H151
CONECT      C11    4 C2   C12  C15  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C11  C14  H15 H15A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HO     1 O
CONECT     H151    1 O10
END   
HET    LP8             32
HETNAM     LP8 3-cyclopentyl-1,4-dihydroxy-1,8-naphthyridin-2(1H)-one
FORMUL      LP8    C13 H14 N2 O3

RESIDUE   LP9     53
CONECT      C      3 C1   C4   H
CONECT      N      2 C2   C3
CONECT      O      2 C8   H20
CONECT      C1     3 C    C2   O13
CONECT      C2     3 N    C1   H2
CONECT      C3     3 N    C4   N5
CONECT      C4     3 C    C3   C8
CONECT      N5     3 C3   C6   O12
CONECT      C6     3 N5   C7   O11
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 O    C4   C7
CONECT      C9     3 C7   O10  O25
CONECT      O10    1 C9
CONECT      O11    1 C6
CONECT      O12    2 N5  HO12
CONECT      O13    2 C1   C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C17  C21  C23
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 N20  C24  H23 H211
CONECT      C24    4 C23  H24 H24A H221
CONECT      O25    2 C9   C27
CONECT      C26    4 C27  H26 H26A H231
CONECT      C27    4 O25  C26  H27 H241
CONECT      H      1 C
CONECT      H2     1 C2
CONECT     HO12    1 O12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H20    1 O
CONECT     H211    1 C23
CONECT     H221    1 C24
CONECT     H231    1 C26
CONECT     H241    1 C27
END   
HET    LP9             53
HETNAM     LP9 3-[4-(diethylamino)phenoxy]-6-(ethoxycarbonyl)-5,8-dihy
HETNAM   2 LP9 droxy-7-oxo-7,8-dihydro-1,8-naphthyridin-1-ium
FORMUL      LP9    C21 H23 N3 O6

RESIDUE   LPA     26
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   S6   C7   H6
CONECT      S6     2 C6   S8
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   S8   H8   H8A
CONECT      S8     2 S6   C8
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    LPA             26
HETSYN     LPA 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid
HETNAM     LPA LIPOIC ACID
FORMUL      LPA    C8 H14 O2 S2

RESIDUE   LPB     26
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   S6   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S8   H81  H82
CONECT      S8     2 C8   S6
CONECT      S6     2 C6   S8
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    LPB             26
HETNAM     LPB 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid
FORMUL      LPB    C8 H14 O2 S2

RESIDUE   LPC     78
CONECT      C0A    4 N1  H0A1 H0A2 H0A3
CONECT      C0B    4 N1  H0B1 H0B2 H0B3
CONECT      C0C    4 N1  H0C1 H0C2 H0C3
CONECT      N1     4 C0A  C0B  C0C  C2
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   P5
CONECT      P5     4 O4   O5A  O5B  O6
CONECT      O5A    2 P5  HO5A
CONECT      O5B    1 P5
CONECT      O6     2 P5   C7
CONECT      C7     4 O6   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   OQ2  H91  H92
CONECT      OQ1    1 CA
CONECT      OQ2    2 C9   CA
CONECT      CA     3 OQ1  OQ2  CB
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   CM   HL1  HL2
CONECT      CM     4 CL   CN   HM1  HM2
CONECT      CN     4 CM   HN1  HN2  HN3
CONECT     H0A1    1 C0A
CONECT     H0A2    1 C0A
CONECT     H0A3    1 C0A
CONECT     H0B1    1 C0B
CONECT     H0B2    1 C0B
CONECT     H0B3    1 C0B
CONECT     H0C1    1 C0C
CONECT     H0C2    1 C0C
CONECT     H0C3    1 C0C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HO5A    1 O5A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
END   
HET    LPC             78
HETNAM     LPC [1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONYLCHOLINE
FORMUL      LPC    C22 H47 N1 O7 P1 1+

RESIDUE   LPD     18
CONECT      O      1 C
CONECT      C      3 O    N2   CA
CONECT      N2     3 C   HN21 HN22
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    LPD             18
HETNAM     LPD L-PROLINAMIDE
FORMUL      LPD    C5 H10 N2 O1

RESIDUE   LPE     91
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2H  C3   H21
CONECT      O2H    2 C2  HO21
CONECT      C3     4 C2   O3   H31  H32
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O3     2 C3   P
CONECT      P      4 O3   O31  O32  O33
CONECT      O31    1 P
CONECT      O32    2 P   HO31
CONECT      O33    2 P    C31
CONECT      C31    4 O33  C32 H311 H312
CONECT      C32    4 C31  N   H321 H322
CONECT      N      4 C32  C1N  C2N  C3N
CONECT      C1N    4 N   H1N1 H1N2 H1N3
CONECT      C2N    4 N   H2N1 H2N2 H2N3
CONECT      C3N    4 N   H3N1 H3N2 H3N3
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     HO21    1 O2H
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO31    1 O32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H2N3    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H3N3    1 C3N
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    LPE             91
HETSYN     LPE LPC-ETHER
HETNAM     LPE 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      LPE    C26 H57 N1 O6 P1 1+

RESIDUE   LPF     49
CONECT      C1     4 F11  F12  F13  C2
CONECT      F11    1 C1
CONECT      F12    1 C1
CONECT      F13    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   CP1  H41  H42
CONECT      CP1    3 C4   CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      N3     3 C3   CN1  HN3
CONECT      CN1    3 N3   ON1  CN2
CONECT      ON1    1 CN1
CONECT      CN2    4 CN1  NL1  CA1  HN2
CONECT      NL1    3 CN2  CL1  HL1
CONECT      CL1    3 NL1  OL1  CL2
CONECT      OL1    1 CL1
CONECT      CL2    4 CL1 HL21 HL22 HL23
CONECT      CA1    4 CN2  CA2 HA11 HA12
CONECT      CA2    4 CA1  CA3  CA4  HA2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT      CA4    4 CA2 HA41 HA42 HA43
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT      HN3    1 N3
CONECT      HN2    1 CN2
CONECT      HL1    1 NL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL23    1 CL2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA43    1 CA4
END   
HET    LPF             49
HETNAM     LPF 1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-B
HETNAM   2 LPF UTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROME
HETNAM   3 LPF THYL KETONE)
FORMUL      LPF    C18 H23 F3 N2 O3

RESIDUE   LPG     12
CONECT      CB     2 CA   CG
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CA     4 CB   C    N    HCA
CONECT      CG     2 CB   HCG
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HCG    1 CG
END   
HET    LPG             12
HETSYN     LPG 2-AMINO-BUT-3-YNOIC ACID
HETNAM     LPG L-PROPARGYLGLYCINE
FORMUL      LPG    C4 H5 N1 O2

RESIDUE   LPL     44
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA1  HM1  HM2
CONECT      CA1    4 CM   CB1  C    HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD3  CD4  HG1
CONECT      CD3    4 CG1 HD31 HD32 HD33
CONECT      CD4    4 CG1 HD41 HD42 HD43
CONECT      C      3 CA1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HXT    1 OXT
END   
HET    LPL             44
HETNAM     LPL LEU-HYDROXYETHYLENE-LEU
FORMUL      LPL    C13 H27 N1 O3

RESIDUE   LPM     29
CONECT      C1     3 O    N    C2
CONECT      O      1 C1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   S6   C7   H6
CONECT      S6     2 C6   HS6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S8   H81  H82
CONECT      S8     2 C8   HS8
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HS6    1 S6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HS8    1 S8
END   
HET    LPM             29
HETNAM     LPM 6,8-DIMERCAPTO-OCTANOIC ACID AMIDE
FORMUL      LPM    C8 H17 N1 O1 S2

RESIDUE   LPN     85
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C4
CONECT      C3     3 C2   O5   C6
CONECT      C4     3 C2   C7   H4
CONECT      O5     2 C3   C8
CONECT      C6     3 C3   CL9  C10
CONECT      C7     3 C4   C10  C11
CONECT      C8     4 O5   C12  H8   H8A
CONECT      CL9    1 C6
CONECT      C10    3 C6   C7   H10
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C12    4 C8   O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C16
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C17  C18  C20
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20  C23  C24  H21
CONECT      C22    4 C20  C25  H22 H22A
CONECT      C23    3 C21  O26  N27
CONECT      C24    4 C21  N28  H24 H24A
CONECT      C25    4 C22  N28  H25 H25A
CONECT      O26    1 C23
CONECT      N27    3 C23  C29  C30
CONECT      N28    3 C24  C25 HN28
CONECT      C29    4 N27  C31  C32  H29
CONECT      C30    4 N27  C33  H30 H30A
CONECT      C31    4 C29  C32  H31 H31A
CONECT      C32    4 C29  C31  H32 H32A
CONECT      C33    3 C30  C34  C35
CONECT      C34    3 C33 CL36  C37
CONECT      C35    3 C33  C38  H35
CONECT     CL36    1 C34
CONECT      C37    3 C34  C39  H37
CONECT      C38    3 C35  C39  C40
CONECT      C39    3 C37  C38  H39
CONECT      C40    4 C38  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  O43  H42 H42A
CONECT      O43    2 C42  C44
CONECT      C44    4 O43  H44 H44A H44B
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
END   
HET    LPN             85
HETNAM     LPN (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclop
HETNAM   2 LPN ropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phen
HETNAM   3 LPN yl}piperidine-3-carboxamide
FORMUL      LPN    C35 H41 Cl3 N2 O4

RESIDUE   LPO     82
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C1   C5   O9   C10
CONECT      C7     3 C5   N8   O29
CONECT      N8     3 C7   C30  C31
CONECT      O9     2 C6   HO9
CONECT      C10    3 C6   C11  C15
CONECT      C11    3 C10  N12  H11
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  O16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O16    2 C13  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  O19  H18 H18A
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22 CL27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24 CL26
CONECT     CL26    1 C25
CONECT     CL27    1 C21
CONECT      C28    4 C23  H28 H28A H28B
CONECT      O29    1 C7
CONECT      C30    4 N8   C32  H30 H30A
CONECT      C31    4 N8   C38  C39  H31
CONECT      C32    3 C30  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36 CL40
CONECT      C38    4 C31  C39  H38 H38A
CONECT      C39    4 C31  C38  H39 H39A
CONECT     CL40    1 C37
CONECT      C41    4 C34  C42  H41 H41A
CONECT      C42    4 C41  O43  H42 H42A
CONECT      O43    2 C42  C44
CONECT      C44    4 O43  H44 H44A H44B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
END   
HET    LPO             82
HETSYN     LPO (3'S,4'R)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-
HETSYN   2 LPO 4'-hydroxy-1',2',3',4',5',6'-hexahydro-[3,4']bipyridiny
HETSYN   3 LPO l-3'-carboxylic acid [2-chloro-5-(2-methoxy-ethyl)-benz
HETSYN   4 LPO yl]-cyclopropyl-amide
HETNAM     LPO (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopr
HETNAM   2 LPO opyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyrid
HETNAM   3 LPO in-3-yl}-4-hydroxypiperidine-3-carboxamide
FORMUL      LPO    C33 H38 Cl3 N3 O5

RESIDUE   LPP    113
CONECT      P1     4 O2   O3   O4   O5
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   C6
CONECT      C6     4 O5   C7  HC61 HC62
CONECT      C7     4 C6   C8   O9   HC7
CONECT      C8     4 C7   O27 HC81 HC82
CONECT      O9     2 C7   C11
CONECT      O27    2 C8   C29
CONECT      C11    3 O9   O10  C12
CONECT      O10    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C29    3 O27  O28  C30
CONECT      O28    1 C29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    LPP            113
HETSYN     LPP 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE; L-B,G-DIPALMITO
HETSYN   2 LPP YL-A-PHOSPHATIDIC ACID DISODIUM SALT; 3-SN-PHOSPHATIDIC
HETSYN   3 LPP  ACID; 1,2-DIPALMITOYLDISODIUM SALT
HETNAM     LPP 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXAD
HETNAM   2 LPP ECANOATE
FORMUL      LPP    C35 H69 O8 P1

RESIDUE   LPQ     83
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   C15  H5
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  O13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C18  H14 H14A
CONECT      C15    3 C5   O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C29  C30
CONECT      C18    4 C14  O19  H18 H18A
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22 CL26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24 CL27
CONECT     CL26    1 C21
CONECT     CL27    1 C25
CONECT      C28    4 C23  H28 H28A H28B
CONECT      C29    4 N17  C31  H29 H29A
CONECT      C30    4 N17  C40  C41  H30
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35 CL37
CONECT     CL37    1 C36
CONECT      C38    4 C33  N39  H38 H38A
CONECT      N39    3 C38  C42 HN39
CONECT      C40    4 C30  C41  H40 H40A
CONECT      C41    4 C30  C40  H41 H41A
CONECT      C42    4 N39  C43  C44  H42
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C42  C43  H44 H44A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN39    1 N39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
END   
HET    LPQ             83
HETSYN     LPQ (3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-
HETSYN   2 LPQ 1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carbox
HETSYN   3 LPQ ylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cy
HETSYN   4 LPQ clopropyl-amide
HETNAM     LPQ (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}
HETNAM   2 LPQ -N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)et
HETNAM   3 LPQ hoxy]pyridin-3-yl}piperidine-3-carboxamide
FORMUL      LPQ    C34 H39 Cl3 N4 O3

RESIDUE   LPR     60
CONECT      O2     2 C3   H2
CONECT      O3     1 C3
CONECT      C3     3 O2   O3   C4
CONECT      C4     4 C3   C14  HB   N1
CONECT      C14    4 C4   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H2     1 O2
CONECT      HB     1 C4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      N1     3 C4   C2   H1
CONECT      N3     3 C13 H3N1 H3N2
CONECT      C1     3 C2   O1   N2
CONECT      C2     4 N1   C1   C10  HA
CONECT      O1     1 C1
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N3   C12 H131 H132
CONECT      H1     1 N1
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HA     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      O4     2 C9   H4
CONECT      O5     1 C9
CONECT      N2     3 C1   C5   C8
CONECT      C5     4 N2   C6   C9   H5
CONECT      C6     4 C5   C7   H6   H62
CONECT      C7     4 C6   C8   H7   H72
CONECT      C8     4 N2   C7  H8C1 H8C2
CONECT      C9     3 O4   O5   C5
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H72    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
END   
HET    LPR             60
HETSYN     LPR LISINOPRIL
HETNAM     LPR [N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE
FORMUL      LPR    C21 H31 N3 O5

RESIDUE   LPS     76
CONECT      OT2    2 C    HT2
CONECT      C      3 OT2  OT1  C12
CONECT      OT1    1 C
CONECT      C12    4 C    N    C11  H12
CONECT      N      3 C12  HN1  HN2
CONECT      C11    4 C12  O12 H111 H112
CONECT      O12    2 C11  P
CONECT      P      4 O12  O13  O14  O11
CONECT      O13    1 P
CONECT      O14    2 P    H14
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11 H12A
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   H21
CONECT      C3     4 C2   O31 H31A H32A
CONECT      O31    2 C3   C31
CONECT      C31    4 O31  O32  C32  H31
CONECT      O32    2 C31  H32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      HT2    1 OT2
CONECT      H12    1 C12
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H21    1 O21
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    LPS             76
HETSYN     LPS LYSOPHOSPHOTIDYLSERINE
HETNAM     LPS O-{HYDROXY[((2R)-2-HYDROXY-3-{[(1S)-1-HYDROXYPENTADECYL
HETNAM   2 LPS ]OXY}PROPYL)OXY]PHOSPHORYL}-L-SERINE
FORMUL      LPS    C21 H44 N1 O9 P1

RESIDUE   LPT     25
CONECT      C8     4 C7   C3   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C8   C4   N2   H3
CONECT      N2     4 C3   PT  HN21 HN22
CONECT      N1     4 PT  HN11 HN12 HN13
CONECT      PT     2 N2   N1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
END   
HET    LPT             25
HETNAM     LPT CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX
FORMUL      LPT    C6 H16 N2 Pt1 2+

RESIDUE   LPX     74
CONECT      O7     1 C6
CONECT      C6     3 O7   O6   C7
CONECT      O6     2 C6   C5
CONECT      C5     4 O6   C4   H5   H5A
CONECT      C4     4 C5   O5   C3   H4
CONECT      O5     2 C4   HO5
CONECT      C3     4 C4   O1   H3   H3A
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O3   O2   O4
CONECT      O3     2 P1   HO3
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N1     3 C2   HN1 HN1A
CONECT      O4     1 P1
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H3A    1 C3
xxCONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    LPX             74
HETNAM     LPX (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 LPX hydroxypropyl hexadecanoate
FORMUL      LPX    C21 H44 N1 O7 P1

RESIDUE   LQQ     62
CONECT      O01    1 C02
CONECT      C02    3 O01  C01  C03
CONECT      C01    4 C02 H011 H012 H013
CONECT      C03    3 C02  C04  C15
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04 H051 H052 H053
CONECT      C06    3 C04  C07  C09
CONECT      C07    3 C06  N01  H1
CONECT      N01    2 C07  C08
CONECT      C08    3 N01  N02  N04
CONECT      N02    2 C08  C09
CONECT      C09    3 C06  N02  N03
CONECT      N03    3 C09  C10  C15
CONECT      C10    4 N03  C11  C14  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13 H141 H142
CONECT      C15    3 C03  N03  O02
CONECT      O02    1 C15
CONECT      N04    3 C08  C16  H04
CONECT      C16    3 N04  N05  C20
CONECT      N05    2 C16  C17
CONECT      C17    3 N05  C18  H17
CONECT      C18    3 C17  C19  N06
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C16  C19  H20
CONECT      N06    3 C18  C21  C24
CONECT      C21    4 N06  C22 H211 H212
CONECT      C22    4 C21  N07 H221 H222
CONECT      N07    3 C22  C23  H07
CONECT      C23    4 N07  C24 H231 H232
CONECT      C24    4 N06  C23 H241 H242
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H053    1 C05
CONECT      H1     1 C07
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H04    1 N04
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H07    1 N07
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    LQQ             62
HETNAM     LQQ 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYR
HETNAM   2 LQQ IDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      LQQ    C24 H29 N7 O2

RESIDUE   LQZ     39
CONECT      C      3 O    CA   NAL
CONECT      N      3 CA   CAI  CAJ
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 CAI HAAA HAAB HAAC
CONECT      CAB    4 CAJ  HAB HABA HABB
CONECT      CAC    4 CAN  HAC HACA HACB
CONECT      CAD    4 CAO  HAD HADA HADB
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAN  HAG
CONECT      CAH    3 CAF  CAO  HAH
CONECT      CAI    4 N    CAA  HAI HAIA
CONECT      CAJ    4 N    CAB  HAJ HAJA
CONECT      NAL    3 C    CAP HNAL
CONECT      CAN    3 CAC  CAG  CAP
CONECT      CAO    3 CAD  CAH  CAP
CONECT      CAP    3 NAL  CAN  CAO
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAL    1 NAL
END   
HET    LQZ             39
HETNAM     LQZ 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide
FORMUL      LQZ    C14 H22 N2 O1

RESIDUE   LRB    116
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N14  C18  C20
CONECT      C20    3 C19  C21  N25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C39
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N25  H24
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N37  H36
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H383 H382 H381
CONECT      C39    4 C22  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C48 H462 H461
CONECT      O47    1 C48
CONECT      C48    3 C46  O47  N49
CONECT      N49    3 C48  C53  H49
CONECT      C50    4 C51  C57  C58  H50
CONECT      C51    4 C50  C52 H512 H511
CONECT      C52    4 C51  C53  C59  H52
CONECT      C53    4 N49  C52  C54  H53
CONECT      C54    4 C53  C55  C58  H54
CONECT      C55    4 C54  C56 H552 H551
CONECT      C56    4 C55  C57  C59  H56
CONECT      C57    4 C50  C56 H572 H571
CONECT      C58    4 C50  C54 H582 H581
CONECT      C59    4 C52  C56 H592 H591
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H383    1 C38
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT      H49    1 N49
CONECT      H50    1 C50
CONECT     H512    1 C51
CONECT     H511    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT     H552    1 C55
CONECT     H551    1 C55
CONECT      H56    1 C56
CONECT     H572    1 C57
CONECT     H571    1 C57
CONECT     H582    1 C58
CONECT     H581    1 C58
CONECT     H592    1 C59
CONECT     H591    1 C59
END   
HET    LRB            116
HETNAM     LRB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 LRB C9-ADAMANTANE RUTHENIUM (II)
FORMUL      LRB    C50 H57 N7 O1 Ru1 2+

RESIDUE   LRD     39
CONECT      OBL    2 SBA  H14
CONECT      SBA    4 OBL  OBJ  OBK  CAW
CONECT      OBJ    1 SBA
CONECT      OBK    1 SBA
CONECT      CAW    3 SBA  CAV  CAX
CONECT      CAV    3 CAW  CAU  H1
CONECT      CAU    3 CAV  CAZ  H2
CONECT      CAZ    3 CAU  CAY  H3
CONECT      CAY    3 CAZ  CAX  H4
CONECT      CAX    3 CAW  CAY  CAS
CONECT      CAS    3 CAX  CBE  CAM
CONECT      CBE    3 CAS  CBF  CBD
CONECT      CBF    3 CBE  CBG  H6
CONECT      CBG    3 CBF  CLB  CBB
CONECT      CLB    1 CBG
CONECT      CBB    3 CBG  OBH  CBC
CONECT      OBH    1 CBB
CONECT      CBC    3 CBB  CBD  H8
CONECT      CBD    3 CBE  CBC  H9
CONECT      CAM    3 CAS  CAN  CAR
CONECT      CAN    3 CAM  CAO  H10
CONECT      CAO    3 CAN  CLA  CAP
CONECT      CLA    1 CAO
CONECT      CAR    3 CAM  CAQ  H11
CONECT      CAQ    3 CAR  CAP  H12
CONECT      CAP    3 CAO  CAQ  O1
CONECT      O1     2 CAP  H13
CONECT      H1     1 CAV
CONECT      H2     1 CAU
CONECT      H3     1 CAZ
CONECT      H4     1 CAY
CONECT      H6     1 CBF
CONECT      H8     1 CBC
CONECT      H9     1 CBD
CONECT      H10    1 CAN
CONECT      H11    1 CAR
CONECT      H12    1 CAQ
CONECT      H13    1 O1
CONECT      H14    1 OBL
END   
HET    LRD             39
HETSYN     LRD Chlorophenol Red
HETNAM     LRD 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohe
HETNAM   2 LRD xa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
FORMUL      LRD    C19 H12 Cl2 O5 S1

RESIDUE   LRG     42
CONECT      CAI    3 CAE  CAT  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAF  CAT  HAJ
CONECT      CAT    3 CAI  CAJ  CAQ
CONECT      CAQ    4 CAT  CAX  HAQ HAQA
CONECT      CAX    4 CAQ  CAS  OAR  HAX
CONECT      CAS    3 CAX  OAB  OAA
CONECT      OAB    2 CAS  HAB
CONECT      OAA    1 CAS
CONECT      OAR    2 CAX  CAU
CONECT      CAU    3 OAR  CAN  CAM
CONECT      CAN    3 CAU  CAP  HAN
CONECT      CAP    3 CAN  CAW  HAP
CONECT      CAM    3 CAU  CAO  HAM
CONECT      CAO    3 CAM  CAW  HAO
CONECT      CAW    3 CAP  CAO  CAV
CONECT      CAV    3 CAW  CAK  CAL
CONECT      CAK    3 CAV  CAG  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAL    3 CAV  CAH  HAL
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAX    1 CAX
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAB    1 OAB
END   
HET    LRG             42
HETNAM     LRG (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
FORMUL      LRG    C21 H18 O3

RESIDUE   LRH     23
CONECT      C1     4 C2   O1  H1C1 H1C2
CONECT      C2     4 C1   C3   O2   O5
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   H2
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C2   C5
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    LRH             23
HETNAM     LRH 6-DEOXY-BETA-L-FRUCTOFURANOSE
FORMUL      LRH    C6 H12 O5

RESIDUE   LRO     34
CONECT      OAB    2 CAN  H1
CONECT      CAN    3 OAB  OAE  CAQ
CONECT      OAE    1 CAN
CONECT      CAQ    3 CAN  NAL  CAR
CONECT      NAL    3 CAQ  CAS  H15
CONECT      CAS    3 NAL  OAC  NAM
CONECT      OAC    1 CAS
CONECT      NAM    3 CAS  CAT  H2
CONECT      CAT    3 NAM  OAD  CAR
CONECT      OAD    1 CAT
CONECT      CAR    3 CAQ  CAT  CAK
CONECT      CAK    4 CAR  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAP  H6   H7
CONECT      CAP    3 CAJ  CAH  CAI
CONECT      CAH    3 CAP  CAF  H8
CONECT      CAF    3 CAH  CAO  H9
CONECT      CAO    3 CAF  CAA  CAG
CONECT      CAA    4 CAO  H10  H11  H12
CONECT      CAG    3 CAO  CAI  H13
CONECT      CAI    3 CAP  CAG  H14
CONECT      H1     1 OAB
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAF
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAG
CONECT      H14    1 CAI
CONECT      H15    1 NAL
END   
HET    LRO             34
HETNAM     LRO 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydr
HETNAM   2 LRO opyrimidine-4-carboxylic acid
FORMUL      LRO    C14 H14 N2 O4

RESIDUE   LRU     49
CONECT      N2     3 RU   C3   C7
CONECT      C3     3 N2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  N13  H8
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    3 N26  C28  H9
CONECT      C28    3 C27  C29  H10
CONECT      C29    3 C28  C30  H11
CONECT      C30    3 C29  C31  H12
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    3 C32  C34  H13
CONECT      C34    3 C33  C35  H14
CONECT      C35    3 C34  C36  H15
CONECT      C36    3 C35  N37  H16
CONECT      N37    3 RU   C32  C36
CONECT      CG     3 CD2  ND1  H17
CONECT      CD2    3 CG   NE2  H18
CONECT      ND1    3 RU   CG   CE1
CONECT      CE1    3 ND1  NE2  H19
CONECT      NE2    2 CD2  CE1
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C27
CONECT      H10    1 C28
CONECT      H11    1 C29
CONECT      H12    1 C30
CONECT      H13    1 C33
CONECT      H14    1 C34
CONECT      H15    1 C35
CONECT      H16    1 C36
CONECT      H17    1 CG
CONECT      H18    1 CD2
CONECT      H19    1 CE1
END   
HET    LRU             49
HETNAM     LRU LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)
FORMUL      LRU    C23 H19 N6 Ru1 2+

RESIDUE   LS1     38
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   C12
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      C12    3 C3   N17 H121
CONECT      N17    3 C12  C20 H17N
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  S30
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      S30    4 C23  O31  O32  N33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N33    3 S30  C35 H33N
CONECT      C35    4 N33 H351 H352 H353
CONECT      H1N    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H121    1 C12
CONECT     H17N    1 N17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H33N    1 N33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    LS1             38
HETNAM     LS1 N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METH
HETNAM   2 LS1 YL]AMINO}BENZENESULFONAMIDE
FORMUL      LS1    C16 H15 N3 O3 S1

RESIDUE   LS2     42
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   S13
CONECT      C5     3 C4   C6   N15
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      N12    2 C3   N19
CONECT      S13    2 C4   C14
CONECT      C14    3 S13  N15 H141
CONECT      N15    2 C5   C14
CONECT      N19    3 N12  C21 H19N
CONECT      C21    3 N19  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C29    4 C24  S34 H291 H292
CONECT      S34    4 C29  O35  O36  N37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      N37    3 S34  C39 H37N
CONECT      C39    4 N37 H391 H392 H393
CONECT      H1N    1 N1
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H141    1 C14
CONECT     H19N    1 N19
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H37N    1 N37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    LS2             42
HETNAM     LS2 N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-
HETNAM   2 LS2 E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
FORMUL      LS2    C17 H15 N5 O3 S2

RESIDUE   LS3     43
CONECT      O5     1 C6
CONECT      C6     3 O5   N7   C19
CONECT      N7     3 C6   C8   H7N
CONECT      C8     3 N7   C9   C18
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  O13  C16
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  N15 H141
CONECT      N15    2 C14  C16
CONECT      C16    3 C12  N15 H161
CONECT      C17    3 C11  C18 H171
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C6   C18  C20
CONECT      C20    3 C19  N21 H201
CONECT      N21    3 C20  C22 H21N
CONECT      C22    3 N21  C23  C32
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C30
CONECT      C25    4 C24  S26 H251 H252
CONECT      S26    4 C25  O27  O28  C29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      C29    4 S26  C30 H291 H292
CONECT      C30    3 C24  C29  C31
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C22  C31 H321
CONECT      H7N    1 N7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H21N    1 N21
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    LS3             43
HETNAM     LS3 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]ME
HETNAM   2 LS3 THYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
FORMUL      LS3    C20 H15 N3 O4 S1

RESIDUE   LS4     41
CONECT      O5     1 C6
CONECT      C6     3 O5   N7   C14
CONECT      N7     3 C6   C8   H71
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C6   C13  C15
CONECT      C15    3 C14  N16 H151
CONECT      N16    3 C15  C17 H16N
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      S23    4 C20  O24  O25  N26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      N26    3 S23  C27 H26N
CONECT      C27    3 N26  S28  N31
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30 H291
CONECT      C30    3 C29  N31 H301
CONECT      N31    2 C27  C30
CONECT      H71    1 N7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H16N    1 N16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H26N    1 N26
CONECT     H291    1 C29
CONECT     H301    1 C30
END   
HET    LS4             41
HETNAM     LS4 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}
HETNAM   2 LS4 -N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
FORMUL      LS4    C18 H14 N4 O3 S2

RESIDUE   LS5     40
CONECT      N1     3 C2   C8   H1N
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   C12
CONECT      C4     3 C5   C9   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      O11    1 C2
CONECT      C12    3 C3   N17 H121
CONECT      N17    3 C12  C20 H17N
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  S30
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      S30    4 C23  O31  O32  N33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      N33    3 S30  C35 H33N
CONECT      C35    3 N33  N36  N37
CONECT      N36    2 C35 H36N
CONECT      N37    3 C35 H371 H372
CONECT      H1N    1 N1
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H121    1 C12
CONECT     H17N    1 N17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H33N    1 N33
CONECT     H36N    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    LS5             40
HETNAM     LS5 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYL
HETNAM   2 LS5 ENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
FORMUL      LS5    C16 H15 N5 O3 S1

RESIDUE   LSA     17
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S10  C1
CONECT      C7     3 N9   O8   C1
CONECT      C3     3 C4   C2   H3
CONECT      S10    4 C6   N9   O12  O11
CONECT      N9     3 C7   S10  HN9
CONECT      O8     1 C7
CONECT      C1     3 C6   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      O12    1 S10
CONECT      O11    1 S10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H2     1 C2
END   
HET    LSA             17
HETSYN     LSA SACCHARIN
HETNAM     LSA 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
FORMUL      LSA    C7 H5 N1 O3 S1

RESIDUE   LSB     79
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   H7   H7A  H7B
CONECT      C8     4 C7   C9   N12  H8
CONECT      C9     4 C1   C8   O10  H9
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  N12  O25
CONECT      N12    3 C8   C11  C13
CONECT      C13    3 N12  C14  O26
CONECT      C14    4 C13  C15  C27  H14
CONECT      C15    4 C14  C16  O29  H15
CONECT      C16    4 C15  C17  C30  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C31  O33
CONECT      C19    4 C18  C20  O33  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C34  O36
CONECT      C23    4 C22  C24  O36  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C11
CONECT      O26    1 C13
CONECT      C27    4 C14  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      O29    2 C15 HO29
CONECT      C30    4 C16  H30 H30A H30B
CONECT      C31    4 C18  C32  H31 H31A
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O33    2 C18  C19
CONECT      C34    4 C22  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      O36    2 C22  C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    LSB             79
HETNAM     LSB (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R
HETNAM   2 LSB ,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-
HETNAM   3 LSB hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazo
HETNAM   4 LSB lidin-2-one
FORMUL      LSB    C29 H43 N1 O6

RESIDUE   LSC     88
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  O19  O32
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  C22  O33  H21
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  P24
CONECT      P24    4 O23  O25  O34  O35
CONECT      O25    2 P24 HO25
CONECT      C30    4 C31  O35  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    4 C31  C33  C34  C35
CONECT      O32    1 C18
CONECT      C33    4 N32  H33 H33A H33B
CONECT      O33    2 C21 HO33
CONECT      C34    4 N32  H34 H34A H34B
CONECT      O34    1 P24
CONECT      C35    4 N32  H35 H35A H35B
CONECT      O35    2 P24  C30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
xxCONECT     HO25    1 O25
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     HO33    1 O33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    LSC             88
HETNAM     LSC (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-
HETNAM   2 LSC trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
FORMUL      LSC    C26 H53 N1 O7 P1 1+

RESIDUE   LSG     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   I8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   F7
CONECT      F7     1 C6
CONECT      I8     1 C2
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   N11  C14
CONECT      N11    3 C10  C12  C22
CONECT      C12    3 N11  C13  C23
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  O18 HN17
CONECT      O18    2 N17  C19
CONECT      C19    4 O18  C20  H19 H19A
CONECT      C20    4 C19  O21  H20 H20A
CONECT      O21    2 C20 HO21
CONECT      C22    4 N11  H22 H22A H22B
CONECT      C23    3 C12  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    LSG             42
HETNAM     LSG 5-acetyl-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxye
HETNAM   2 LSG thoxy)-1-methyl-1H-pyrrole-3-carboxamide
FORMUL      LSG    C16 H17 F1 I1 N3 O4

RESIDUE   LSM     81
CONECT      SE     2 C1   C1'
CONECT      C1     4 SE   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  C10
CONECT      C1'    4 SE   C2'  O5'  H1'
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      O1B    2 C1B  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4'    4 O1B  C3'  C5'  H4'
CONECT      O4B    2 C4B HO4B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4B    1 O4B
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    LSM             81
HETSYN     LSM DODECYL-BETA-D-SELENOMALTOSIDE
HETNAM     LSM dodecyl 4-O-alpha-D-glucopyranosyl-1-seleno-beta-D-gluc
HETNAM   2 LSM opyranoside
FORMUL      LSM    C24 H46 O10 Se1

RESIDUE   LSO     54
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     2 CE   C4
CONECT      C4     3 NZ   C3   C5
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   H2
CONECT      O1     1 C1
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      S6     4 C5   O6   O5   C7
CONECT      O6     1 S6
CONECT      O5     1 S6
CONECT      C7     4 S6   C8  H7C1 H7C2
CONECT      C8     3 C7   O7   C9
CONECT      O7     1 C8
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  H4
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H4     1 O4
CONECT      HXT    1 OXT
END   
HET    LSO             54
HETSYN     LSO 2-AMINO-6-[3-CARBOXY-2-OXO-BUTANE-1-SULFONYLMETHYL-PROP
HETSYN   2 LSO XLIDENEAMINO]-HEXANOIC ACID
HETNAM     LSO (Z)-N~6~-(3-CARBOXY-1-{[(4-CARBOXY-2-OXOBUTYL)SULFONYL]
HETNAM   2 LSO METHYL}PROPYLIDENE)-L-LYSINE
FORMUL      LSO    C16 H26 N2 O9 S1

RESIDUE   LSP     33
CONECT      N      4 C12  HN1  HN2  HN3
CONECT      C12    4 N    C11 H121 H122
CONECT      C11    4 C12  O13 H111 H112
CONECT      P      4 O12  O14  O11  O13
CONECT      O12    1 P
CONECT      O14    2 P    H14
CONECT      O11    2 P    C1
CONECT      O13    2 C11  P
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31 H321 H322 H323
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
xxCONECT      H14    1 O14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H21    1 O21
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    LSP             33
HETSYN     LSP 1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     LSP (7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN
HETNAM   2 LSP -1-AMINIUM 4-OXIDE
FORMUL      LSP    C7 H17 N1 O7 P1 1+

RESIDUE   LSR     39
CONECT      CAF    4 CAE  HAF HAFA  H24
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAA  CAC
CONECT      CAA    4 CAD  HAA HAAA HAAB
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAK  HAB
CONECT      CAK    3 CAB  CAJ  CAL
CONECT      CAJ    3 CAK  CAI  CAN
CONECT      CAI    4 CAJ  HAI HAIA HAIB
CONECT      CAN    4 CAJ  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAL  HAP HAPA
CONECT      CAL    4 CAK  CAP  CAH  CAM
CONECT      CAH    4 CAL  HAH HAHA HAHB
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      H24    1 CAF
END   
HET    LSR             39
HETNAM     LSR 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]
HETNAM   2 LSR cyclohexene
FORMUL      LSR    C15 H24

RESIDUE   LSS     56
CONECT      C1     3 O1   N2   CA
CONECT      N1     2 C2   C6
CONECT      O1     1 C1
CONECT      S1     4 N2   O5   O1A  O2A
CONECT      C2     3 N1   N3   H2
CONECT      N2     3 C1   S1   HN2
CONECT      O2     2 C22  HO2
CONECT      N3     2 C2   C4
CONECT      O3     2 C23  HO3
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 CA   HN4 HN4A
CONECT      O4     2 C21  C24
CONECT      C5     3 C4   C6   N7
CONECT      O5     2 S1   C25
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      C7     4 C9   C10  C11  H7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     4 C7   CA   H9   H9A
CONECT      N9     3 C4   C8   C21
CONECT      CA     4 C1   N4   C9   HA
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C7   H11 H11A H11B
CONECT      O1A    1 S1
CONECT      C21    4 O4   N9   C22  H21
CONECT      C22    4 O2   C21  C23  H22
CONECT      C23    4 O3   C22  C24  H23
CONECT      C24    4 O4   C23  C25  H24
CONECT      C25    4 O5   C24  H25 H25A
CONECT      O2A    1 S1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    LSS             56
HETSYN     LSS 5-O-N-LEUCYL-SULFAMOYLADENOSINE
HETNAM     LSS 5'-O-(L-leucylsulfamoyl)adenosine
FORMUL      LSS    C16 H25 N7 O7 S1

RESIDUE   LSW     70
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CBI  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAT  HB   HBA
CONECT      NAA    3 CAQ HNAA HNAB
CONECT      OAC    1 CBB
CONECT      OAD    1 CBC
CONECT      OAF    2 CBB HOAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAL  HAH
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAK    3 CAJ  CAO  HAK
CONECT      CAL    3 CAH  CBD  HAL
CONECT      CAM    3 CAI  CBD  HAM
CONECT      CAN    3 CAJ  CBF  HAN
CONECT      CAO    3 CAK  CBG  HAO
CONECT      CAP    3 CBE  NXZ  HAP
CONECT      CAQ    4 NAA  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAU  HAS HASA
CONECT      CAT    4 CB   CBD  HAT HATA
CONECT      CAU    4 CAS  CBI  HAU HAUA
CONECT      CAW    4 CBE  CBJ  HAW HAWA
CONECT      NAX    3 CBC  CBJ HNAX
CONECT      CBB    3 OAC  OAF  CBJ
CONECT      CBC    3 OAD  NAX  CBI
CONECT      CBD    3 CAL  CAM  CAT
CONECT      CBE    3 CAP  CAW  CBG
CONECT      CBF    3 CAN  CBG  NXZ
CONECT      CBG    3 CAO  CBE  CBF
CONECT      CBI    4 N    CAU  CBC  HBI
CONECT      CBJ    4 CAW  NAX  CBB  HBJ
CONECT      OXT    2 C   HOXT
CONECT      NXZ    3 CAP  CBF HNXZ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT     HNAX    1 NAX
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HOXT    1 OXT
CONECT     HNXZ    1 NXZ
END   
HET    LSW             70
HETNAM     LSW N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptoph
HETNAM   2 LSW an
FORMUL      LSW    C27 H34 N4 O5

RESIDUE   LT1     21
CONECT      C1     4 C2   CL1  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      CL1    1 C1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    LT1             21
HETNAM     LT1 (3-chloropropyl)benzene
FORMUL      LT1    C9 H11 Cl1

RESIDUE   LT2     19
CONECT      CAF    4 NAG  CAL  HAF HAFA
CONECT      NAG    3 CAF  CAH HNAG
CONECT      CAH    3 NAG  CAD  CAI
CONECT      CAD    3 CAH  CAJ  HAD
CONECT      CAJ    3 CAD  OAA  CAK
CONECT      OAA    1 CAJ
CONECT      CAK    3 CAJ  OAB  CAE
CONECT      OAB    1 CAK
CONECT      CAE    3 CAK  CAI  HAE
CONECT      CAI    3 CAH  CAE  CAL
CONECT      CAL    4 CAF  CAI  OAC  HAL
CONECT      OAC    2 CAL HOAC
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAL    1 CAL
CONECT     HOAC    1 OAC
END   
HET    LT2             19
HETNAM     LT2 (3S)-3-hydroxy-2,3-dihydro-1H-indole-5,6-dione
FORMUL      LT2    C8 H7 N1 O3

RESIDUE   LT3     28
CONECT      C1     4 C9   C2   C12  H1
CONECT      N1     3 C12  HN1 HN1A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   H6
CONECT      C9     3 C1   C10  C8
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C4     4 C3   C12  C10  H4
CONECT      C12    4 C1   N1   C4   H12
CONECT      C10    3 C5   C9   C4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C11    4 C5   F1   F3   F2
CONECT      F1     1 C11
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    LT3             28
HETNAM     LT3 (1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-m
HETNAM   2 LT3 ethanonaphthalen-9-amine
FORMUL      LT3    C12 H12 F3 N1

RESIDUE   LT4     23
CONECT      OAC    2 CAJ HOAC
CONECT      CAJ    3 OAC  CAG  CAI
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAI    3 CAJ  OAB  CAE
CONECT      OAB    2 CAI HOAB
CONECT      CAE    3 CAI  CAF  HAE
CONECT      CAF    3 CAE  CAK  HAF
CONECT      CAK    3 CAG  CAF  CAL
CONECT      CAL    4 CAK  OAD  CAH  HAL
CONECT      OAD    2 CAL HOAD
CONECT      CAH    4 CAL  NAA  HAH HAHA
CONECT      NAA    3 CAH HNAA HNAB
CONECT     HOAC    1 OAC
CONECT      HAG    1 CAG
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT     HOAD    1 OAD
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    LT4             23
HETSYN     LT4 Noradrenaline
HETNAM     LT4 Norepinephrine
FORMUL      LT4    C8 H11 N1 O3

RESIDUE   LT5     24
CONECT      FAC    1 CAN
CONECT      CAN    4 FAC  FAD  FAE  CAL
CONECT      FAD    1 CAN
CONECT      FAE    1 CAN
CONECT      CAL    3 CAN  CAI  CAH
CONECT      CAI    3 CAL  CAK  HAI
CONECT      CAH    3 CAL  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAK    3 CAI  CAG  CAM
CONECT      CAM    4 CAK  OAB  CAJ  HAM
CONECT      OAB    2 CAM HOAB
CONECT      CAJ    4 CAM  NAA  HAJ HAJA
CONECT      NAA    3 CAJ HNAA HNAB
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT     HOAB    1 OAB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    LT5             24
HETSYN     LT5 3-Trifluoromethyl phenylethanolamine
HETNAM     LT5 (1R)-2-amino-1-[3-(trifluoromethyl)phenyl]ethanol
FORMUL      LT5    C9 H10 F3 N1 O1

RESIDUE   LT6     59
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C21
CONECT      N1     3 C4   C5   C23
CONECT      O1     2 C14  HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C13  C15  HN2
CONECT      O2     1 C15
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C16  C17
CONECT      C4     4 N1   C3   H4   H4A
CONECT      O4     1 C23
CONECT      C5     4 N1   H5   H5A  H5B
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C9   C13  H12 H12A
CONECT      C13    4 N2   C12  C14  H13
CONECT      C14    4 O1   C13  H14 H14A
CONECT      C15    3 N2   O2   C16
CONECT      C16    4 O3   C15  H16 H16A
CONECT      C17    3 O3   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C17  C21  C23
CONECT      C23    3 N1   O4   C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    LT6             59
HETNAM     LT6 2-(2-{[(1S)-1-benzyl-2-hydroxyethyl]amino}-2-oxoethoxy)
HETNAM   2 LT6 -N-butyl-6-fluoro-N-methylbenzamide
FORMUL      LT6    C23 H29 F1 N2 O4

RESIDUE   LTA     37
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      C      4 CA   O    C2   HC
CONECT      O      2 C    HO
CONECT      C2     4 C    C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C9
CONECT      C9     4 O2   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HC     1 C
CONECT      HO     1 O
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    LTA             37
HETSYN     LTA STATINE ANALOGUE
HETNAM     LTA 4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER
FORMUL      LTA    C10 H22 N2 O3

RESIDUE   LTB     56
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H2
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   O3   C6   H5
CONECT      O3     2 C5   H3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  O12  C13  H12
CONECT      C20    4 C19 H201 H202 H203
CONECT      O12    2 C12  HA
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    4 C12  C14 H131 H132
CONECT      H2     1 O2
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      H3     1 O3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HA     1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    LTB             56
HETNAM     LTB LEUKOTRIENE B4
FORMUL      LTB    C20 H32 O4

RESIDUE   LTC    124
CONECT      C1     4 O1   C2   C7   H1
CONECT      O1     2 C1   C5
CONECT      C2     4 C1   C3   O4   H2
CONECT      O2     2 C3   C45
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C4   HO3
CONECT      C4     4 C3   O3   C5   H4
CONECT      O4     2 C2   HO4
CONECT      C5     4 O1   C4   O11  H5
CONECT      O5     2 C7   HO5
CONECT      C7     4 C1   O5   H7   H7A
CONECT      O9     1 C25
CONECT      O10    2 C25  C26
CONECT      C11    4 C12  H11 H11A H11B
CONECT      O11    2 C5   C27
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    2 C28  C29
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    1 C29
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    3 O9   O10  C24
CONECT      C26    4 O10  C27  C28  H26
CONECT      C27    4 O11  C26  H27 H27A
CONECT      C28    4 O12  C26  H28 H28A
CONECT      C29    3 O12  O13  C30
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C41    4 O41  C42  C47  H41
CONECT      O41    2 C41  C45
CONECT      C42    4 C41  N42  C43  H42
CONECT      N42    3 C42 HN42 HN4A
CONECT      O42    2 C43 HO42
CONECT      C43    4 C42  O42  C44  H43
CONECT      C44    4 C43  N44  C45  H44
CONECT      N44    3 C44  C48 HN44
CONECT      C45    4 O2   O41  C44  H45
CONECT      C47    4 C41  H47 H47A H47B
CONECT      C48    3 N44  O48  C49
CONECT      O48    1 C48
CONECT      C49    4 C48  H49 H49A H49B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     HN42    1 N42
CONECT     HN4A    1 N42
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     HN44    1 N44
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
END   
HET    LTC            124
HETSYN     LTC Lipoteichoic acid
HETNAM     LTC (2S)-1-({3-O-[2-(acetylamino)-4-amino-2,4,6-trideoxy-be
HETNAM   2 LTC ta-D-galactopyranosyl]-alpha-D-glucopyranosyl}oxy)-3-(h
HETNAM   3 LTC eptanoyloxy)propan-2-yl (7Z)-pentadec-7-enoate
FORMUL      LTC    C39 H70 N2 O13

RESIDUE   LTF     42
CONECT      CAO    4 CAN  H1   H2   H3
CONECT      CAN    4 CAO  CAK  H4   H5
CONECT      CAK    4 CAN  CAJ  H6   H7
CONECT      CAJ    3 CAK  CAI  CAM
CONECT      CAI    3 CAJ  CAG  H8
CONECT      CAM    3 CAJ  OAV  CAL
CONECT      OAV    2 CAM  CAP
CONECT      CAP    4 OAV  H9   H10  H11
CONECT      CAL    3 CAM  OAU  CAH
CONECT      OAU    2 CAL  CAQ
CONECT      CAQ    4 OAU  H12  H13  H14
CONECT      CAH    3 CAL  CAG  H15
CONECT      CAG    3 CAI  CAH  CAF
CONECT      CAF    3 CAG  N    OAR
CONECT      N      2 CAF  CA
CONECT      OAR    2 CAF  CB
CONECT      CB     4 OAR  CA   H19  H20
CONECT      CA     4 N    CB   C    H21
CONECT      C      3 CA   O    NAB
CONECT      O      1 C
CONECT      NAB    3 C    OAS  H22
CONECT      OAS    2 NAB  H23
CONECT      H1     1 CAO
CONECT      H2     1 CAO
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAN
CONECT      H6     1 CAK
CONECT      H7     1 CAK
CONECT      H8     1 CAI
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CAQ
CONECT      H15    1 CAH
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 CA
CONECT      H22    1 NAB
CONECT      H23    1 OAS
END   
HET    LTF             42
HETNAM     LTF (4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dih
HETNAM   2 LTF ydro-1,3-oxazole-4-carboxamide
FORMUL      LTF    C15 H20 N2 O5

RESIDUE   LTI     42
CONECT      C22    3 C21  C23  H22
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C18  H23
CONECT      C20    3 C21  C19  H20
CONECT      C5     3 C1   C4   C10
CONECT      C18    3 C23  C19  C17
CONECT      C19    3 C20  C18  C13
CONECT      C1     3 C5   N2   S24
CONECT      C4     3 C5   N6   S3
CONECT      C10    3 C5   N12  O11
CONECT      C7     3 N9   N6   O8
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C19  C14  S24  H13
CONECT      N2     3 C1   S3   H2
CONECT      N12    3 C10 H121 H122
CONECT      N9     3 C7  H91N H92N
CONECT      N6     2 C4   C7
CONECT      O11    1 C10
CONECT      O8     1 C7
CONECT      S3     2 C4   N2
CONECT      S24    2 C1   C13
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 C13
CONECT      H2     1 N2
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H91N    1 N9
CONECT     H92N    1 N9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    LTI             42
HETNAM     LTI (5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-b
HETNAM   2 LTI enzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-c
HETNAM   3 LTI arboxamide
FORMUL      LTI    C16 H18 N4 O2 S2

RESIDUE   LTL     26
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C6   O21  C22
CONECT      C6     4 C2   C7  HC61 HC62
CONECT      C7     4 C6   C10 HC71 HC72
CONECT      C10    3 C7   C13  O20
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O20    1 C10
CONECT      O21    2 C2   H21
CONECT      C22    4 C2  H221 H222 H223
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H21    1 O21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    LTL             26
HETNAM     LTL 6-HYDROXY-6-METHYL-HEPTAN-3-ONE
FORMUL      LTL    C8 H16 O2

RESIDUE   LTM     29
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N2
CONECT      C8     4 C7  H81C H82C H83C
CONECT      N2     3 C7   C2   H2
CONECT      C2     4 N2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      N5     3 C5   C1   HD
CONECT      C1     3 C2   N5   O1
CONECT      O1     1 C1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H2     1 N2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HD     1 N5
CONECT      H6     1 O6
END   
HET    LTM             29
HETNAM     LTM N-ACETYL GLUCONOLACTAM
FORMUL      LTM    C8 H14 N2 O5

RESIDUE   LTN     28
CONECT      NH3    3 CA  HH31 HH32
CONECT      CA     4 NH3  CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C      3 CA   O    N
CONECT      O      1 C
CONECT      N      3 C    HN1  HN2
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    LTN             28
HETNAM     LTN L-TRYPTOPHANAMIDE
FORMUL      LTN    C11 H13 N3 O1

RESIDUE   LTR     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    LTR             27
HETNAM     LTR L-TRYPTOPHAN
FORMUL      LTR    C11 H12 N2 O2

RESIDUE   LTT     26
CONECT      O1     1 C1
CONECT      C1     3 O1   N2   N1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C5
CONECT      N3     3 C3  HN31 HN32
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   N1   H7
CONECT      N1     3 C1   C7   C4
CONECT      C4     4 N1   O3   C6   H4
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C8   O2   H2
CONECT      C8     4 C2   O4   H81  H82
CONECT      O4     2 C8   HO4
CONECT      O2     2 C2   C6
CONECT      C6     4 C4   O2   H61  H62
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    LTT             26
HETSYN     LTT (-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROX
HETSYN   2 LTT ATYL
HETNAM     LTT 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]
HETNAM   2 LTT PYRIMIDIN-2(1H)-ONE
FORMUL      LTT    C8 H11 N3 O4

RESIDUE   LTZ     90
CONECT      CL2    1 C30
CONECT      C30    3 CL2  C29  C31
CONECT      C29    3 C30  C28  H1
CONECT      C28    3 C29  C27  H2
CONECT      C31    3 C30  C32  H3
CONECT      C32    3 C31  C27  H4
CONECT      C27    3 C28  C32  C19
CONECT      C19    4 C27  C33  C20  N5
CONECT      C33    4 C19  H5   H6   H7
CONECT      C20    4 C19  C21  N4   H8
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H9
CONECT      C25    3 C26  C24  H10
CONECT      C24    3 C25  CL1  C23
CONECT      CL1    1 C24
CONECT      C23    3 C24  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      N4     3 C20  C17  C18
CONECT      C17    3 N4   C34  C16
CONECT      C34    4 C17  C36  C35  H13
CONECT      C36    4 C34  H14  H15  H16
CONECT      C35    4 C34  H17  H18  H19
CONECT      N5     2 C19  C18
CONECT      C18    3 N4   N5   S
CONECT      S      2 C18  C16
CONECT      C16    3 C17  S    C15
CONECT      C15    3 C16  O3   N1
CONECT      O3     1 C15
CONECT      N1     3 C15  C6   C1
CONECT      C6     4 N1   C5   C7   H21
CONECT      C5     4 C6   C4   H22  H20
CONECT      C4     4 C5   C1   H23  H43
CONECT      C1     4 N1   C4   C2   H24
CONECT      C2     4 C1   C3   H25  H26
CONECT      C3     4 C2   H27  H28  H29
CONECT      C7     3 C6   O1   N2
CONECT      O1     1 C7
CONECT      N2     3 C7   C11  C8
CONECT      C11    4 N2   C10  H30  H31
CONECT      C10    4 C11  C12  N3   H32
CONECT      C12    4 C10  H33  H34  H35
CONECT      N3     3 C10  C13  C9
CONECT      C13    3 N3   C14  O2
CONECT      C14    4 C13  H36  H37  H38
CONECT      O2     1 C13
CONECT      C9     4 N3   C8   H39  H40
CONECT      C8     4 N2   C9   H41  H42
CONECT      H1     1 C29
CONECT      H2     1 C28
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H7     1 C33
CONECT      H8     1 C20
CONECT      H9     1 C26
CONECT      H10    1 C25
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C34
CONECT      H14    1 C36
CONECT      H15    1 C36
CONECT      H16    1 C36
CONECT      H17    1 C35
CONECT      H18    1 C35
CONECT      H19    1 C35
CONECT      H21    1 C6
CONECT      H22    1 C5
CONECT      H23    1 C4
CONECT      H24    1 C1
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H27    1 C3
CONECT      H28    1 C3
CONECT      H29    1 C3
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 C10
CONECT      H33    1 C12
CONECT      H34    1 C12
CONECT      H35    1 C12
CONECT      H36    1 C14
CONECT      H37    1 C14
CONECT      H38    1 C14
CONECT      H39    1 C9
CONECT      H40    1 C9
CONECT      H41    1 C8
CONECT      H42    1 C8
CONECT      H20    1 C5
CONECT      H43    1 C4
END   
HET    LTZ             90
HETNAM     LTZ (5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin
HETNAM   2 LTZ -1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bi
HETNAM   3 LTZ s(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimida
HETNAM   4 LTZ zo[2,1-b][1,3]thiazole
FORMUL      LTZ    C36 H43 Cl2 N5 O3 S1

RESIDUE    LU      1
END   
HET    LU               1
HETSYN     LU  LU
HETNAM     LU  LUTETIUM (III) ION
FORMUL      LU     Lu1 3+

RESIDUE   LU1     61
CONECT      O14    1 C6
CONECT      C6     3 O14  C2   N16
CONECT      C2     3 C6   C3   C4
CONECT      C3     3 C2   O20  C9
CONECT      O20    2 C3  HO20
CONECT      C9     3 C3   O21  C10
CONECT      O21    2 C9  HO21
CONECT      C10    3 C9   C7   H10
CONECT      C4     3 C2   C7   H4
CONECT      C7     3 C10  C4   C13
CONECT      C13    3 C7   C17  C18
CONECT      C17    3 C13  C24  H17
CONECT      C24    3 C17  C23  H24
CONECT      C18    3 C13  C25  H18
CONECT      C25    3 C18  C23  H25
CONECT      C23    3 C24  C25  F26
CONECT      F26    1 C23
CONECT      N16    3 C6   C27 HN16
CONECT      C27    4 N16  C19  H27 H27A
CONECT      C19    3 C27  C15  H19
CONECT      C15    3 C19  C12  H15
CONECT      C12    4 C15  C11  O5   H12
CONECT      C11    4 C12  C8   H11 H11A
CONECT      C8     4 C11  O22  C1   H8
CONECT      O22    2 C8  HO22
CONECT      C1     4 C8   O5   N28  H1
CONECT      O5     2 C12  C1
CONECT      N28    3 C1   C29  C32
CONECT      C29    3 N28  C30  N33
CONECT      C30    3 C29  N31  C34
CONECT      N31    2 C30  C32
CONECT      C32    3 N28  N31  H32
CONECT      N33    2 C29  C36
CONECT      C36    3 N33  N35  H36
CONECT      N35    2 C36  C34
CONECT      C34    3 C30  N35  C37
CONECT      C37    4 C34  H37 H37A H37B
CONECT     HO20    1 O20
CONECT     HO21    1 O21
CONECT      H10    1 C10
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT     HN16    1 N16
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H8     1 C8
CONECT     HO22    1 O22
CONECT      H1     1 C1
CONECT      H32    1 C32
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    LU1             61
HETNAM     LU1 4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy
HETNAM   2 LU1 -5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-
HETNAM   3 LU1 en-1-yl}biphenyl-3-carboxamide
FORMUL      LU1    C26 H24 F1 N5 O5

RESIDUE   LU2     31
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C3
CONECT      O2     2 C4   HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C7
CONECT      C4     3 O2   C3   C5
CONECT      O4     2 C6   C9
CONECT      C5     3 C4   C6   C7
CONECT      O5     2 C12  HO5
CONECT      C6     3 C1   O4   C5
CONECT      O6     2 C13  HO6
CONECT      C7     3 O3   C5   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O4   C8   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O5   C11  C13
CONECT      C13    3 O6   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    LU2             31
HETSYN     LU2 Luteolin
HETNAM     LU2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
FORMUL      LU2    C15 H10 O6

RESIDUE   LUF     66
CONECT      C4     4 C5   C2   H1   H2
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     3 C5   C3   C11
CONECT      C7     4 C10  C3   H6   H7
CONECT      C8     4 C1   H8   H9   H10
CONECT      C10    4 C7   C12  H11  H12
CONECT      C13    3 C15  C12  H13
CONECT      C15    4 C13  C16  H14  H15
CONECT      C17    3 C21  C19  C16
CONECT      C20    4 C22  C18  H16  H17
CONECT      C21    4 C17  H18  H19  H20
CONECT      C22    3 C20  C24  C23
CONECT      C24    3 C22  C25  H22
CONECT      O3     1 C25
CONECT      C25    3 C24  O3   O1
CONECT      O1     2 C25  C23
CONECT      C23    4 C22  O1   O2   H24
CONECT      O2     2 C23  H25
CONECT      C18    4 C20  C19  H26  H27
CONECT      C19    3 C17  C18  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C12    3 C10  C13  C14
CONECT      C14    4 C12  H31  H32  H33
CONECT      C3     3 C6   C7   C1
CONECT      C1     4 C8   C3   C9   C2
CONECT      C9     4 C1   H35  H36  H37
CONECT      C11    4 C6   H38  H39  H40
CONECT      C2     4 C4   C1   H41  H42
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C21
CONECT      H22    1 C24
CONECT      H24    1 C23
CONECT      H25    1 O2
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C14
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H35    1 C9
CONECT      H36    1 C9
CONECT      H37    1 C9
CONECT      H38    1 C11
CONECT      H39    1 C11
CONECT      H40    1 C11
CONECT      H41    1 C2
CONECT      H42    1 C2
END   
HET    LUF             66
HETSYN     LUF Luffariellolide
HETNAM     LUF (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohe
HETNAM   2 LUF x-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-on
HETNAM   3 LUF e
FORMUL      LUF    C25 H38 O3

RESIDUE   LUG     39
CONECT      F2     1 C11
CONECT      C11    3 F2   C12  C10
CONECT      C12    3 C11  F1   C7
CONECT      F1     1 C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    3 C8   N2   O1
CONECT      N2     2 C13  N3
CONECT      N3     2 N2   C14
CONECT      C14    3 N3   N4   O1
CONECT      N4     3 C14  C15  HN4
CONECT      C15    4 N4   C16  H15 H15A
CONECT      C16    4 C15  N5   H16 H16A
CONECT      N5     3 C16  HN5 HN5A
CONECT      O1     2 C13  C14
CONECT      C7     3 C12  C8   N1
CONECT      N1     3 C7   C3   HN1
CONECT      C3     3 N1   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   I1   C1
CONECT      I1     1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   F3
CONECT      F3     1 C2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    LUG             39
HETNAM     LUG N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phen
HETNAM   2 LUG yl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
FORMUL      LUG    C16 H13 F3 I1 N5 O1

RESIDUE   LUI     53
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   O24
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 N8   O23  C2
CONECT      C10    3 C3   C9   C11
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C16  C14  H15
CONECT      C17    4 C9   N18  H17 H17A
CONECT      C20    4 C21  C22  C19  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C26    3 O28  N27  C25
CONECT      O28    1 C26
CONECT      N27    3 C26 HN27 HN2A
CONECT      C25    4 C26  O24  H25 H25A
CONECT      O24    2 C5   C25
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C10  C2
CONECT      C9     3 C10  C17  N8
CONECT      N18    3 C17 HN18 HN1A
CONECT      N8     3 C7   C9   C19
CONECT      C19    4 C20  N8   H19 H19A
CONECT      O23    1 C7
CONECT      C2     3 C7   C1   C3
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C15  C11  H16
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H12
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H1     1 C1
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    LUI             53
HETSYN     LUI TAK-285
HETNAM     LUI 2-{[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1
HETNAM   2 LUI ,2-dihydroisoquinolin-6-yl]oxy}acetamide
FORMUL      LUI    C22 H25 N3 O3

RESIDUE   LUM     28
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      C10    3 N1   C4A  N10
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   HC6
CONECT      C9A    3 C5A  C9   N10
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H7M1 H7M2 H7M3
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  H8M1 H8M2 H8M3
CONECT      C9     3 C9A  C8   HC9
CONECT      N10    2 C10  C9A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      HC9    1 C9
END   
HET    LUM             28
HETSYN     LUM 7,8-DIMETHYLALLOXAZINE; 6,7-DIMETHYLALLOXAZINE
HETNAM     LUM LUMICHROME
FORMUL      LUM    C12 H10 N4 O2

RESIDUE   LUN     58
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     3 C1   C6   C7
CONECT      C3     4 C1   N8   H3   H3A
CONECT      C4     4 C1   N9   H4   H4A
CONECT      C5     4 C1   C10  H5   H5A
CONECT      C6     3 C2   N8   C11
CONECT      C7     3 C2   C12  H7
CONECT      N8     3 C3   C6   C13
CONECT      N9     3 C4   C10  C14
CONECT      C10    4 C5   N9   H10 H10A
CONECT      C11    3 C6   C15  H11
CONECT      C12    3 C7   C15  H12
CONECT      C13    3 N8   C16  O17
CONECT      C14    4 N9   C18  C19  H14
CONECT      C15    3 C11  C12  H15
CONECT      C16    3 C13  C20  N21
CONECT      O17    1 C13
CONECT      C18    4 C14  C22  H18 H18A
CONECT      C19    4 C14  N23  H19 H19A
CONECT      C20    3 C16  C24  H20
CONECT      N21    3 C16  C25 HN21
CONECT      C22    4 C18  C26  H22 H22A
CONECT      N23    3 C19  C26 HN23
CONECT      C24    3 C20  C25  C27
CONECT      C25    3 N21  C24  C28
CONECT      C26    4 C22  N23  H26 H26A
CONECT      C27    3 C24  C29  H27
CONECT      C28    3 C25  C30  H28
CONECT      C29    3 C27  C30  F31
CONECT      C30    3 C28  C29  H30
CONECT      F31    1 C29
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     HN21    1 N21
END   
HET    LUN             58
HETNAM     LUN (5-fluoro-1H-indol-2-yl)[(3R)-1'-[(3R)-piperidin-3-yl]s
HETNAM   2 LUN piro[indole-3,3'-pyrrolidin]-1(2H)-yl]methanone
FORMUL      LUN    C25 H27 F1 N4 O1

RESIDUE   LUO     53
CONECT      CL1    4 C2   H1   H2   H3
CONECT      C2     3 CL1  C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C11  N9
CONECT      C11    3 N8   N13  C12
CONECT      N13    2 C11  C14
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H8
CONECT      C12    3 C11  C10  C16
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C16  C14  H9
CONECT      C14    3 N13  N15  N18
CONECT      N18    3 C14  C19  H10
CONECT      C19    4 N18  C20  C21  H11
CONECT      C20    4 C19  H12  H13  H14
CONECT      C21    3 C19  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H15
CONECT      C24    3 N23  C29  C25
CONECT      C29    3 C24  C28  H16
CONECT      C28    3 C29  C27  H17
CONECT      C27    3 C28  O30  C26
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  H18  H19  H20
CONECT      C26    3 C27  C25  H21
CONECT      C25    3 C24  C26  H22
CONECT      H1     1 CL1
CONECT      H2     1 CL1
CONECT      H3     1 CL1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C10
CONECT      H9     1 N15
CONECT      H10    1 N18
CONECT      H11    1 C19
CONECT      H12    1 C20
CONECT      H13    1 C20
CONECT      H14    1 C20
CONECT      H15    1 N23
CONECT      H16    1 C29
CONECT      H17    1 C28
CONECT      H18    1 C31
CONECT      H19    1 C31
CONECT      H20    1 C31
CONECT      H21    1 C26
CONECT      H22    1 C25
END   
HET    LUO             53
HETNAM     LUO N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-
HETNAM   2 LUO dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
FORMUL      LUO    C22 H22 N6 O3

RESIDUE   LUR     33
CONECT      OAB    1 CAN
CONECT      CAN    3 OAB  OAC  CAL
CONECT      OAC    2 CAN  H1
CONECT      CAL    4 CAN  CAR  H2   H3
CONECT      CAR    3 CAL  CAK  CAS
CONECT      CAK    3 CAR  CAO  H4
CONECT      CAO    3 CAK  CAA  CAI
CONECT      CAA    4 CAO  H5   H6   H7
CONECT      CAI    3 CAO  CAJ  H8
CONECT      CAJ    3 CAI  CAS  H9
CONECT      CAS    3 CAR  CAJ  NAM
CONECT      NAM    3 CAS  CAT  H10
CONECT      CAT    3 NAM  CAQ  CAP
CONECT      CAQ    3 CAT  CLE  CAH
CONECT      CLE    1 CAQ
CONECT      CAH    3 CAQ  CAF  H14
CONECT      CAF    3 CAH  CAG  H15
CONECT      CAG    3 CAF  CAP  H16
CONECT      CAP    3 CAT  CAG  FAD
CONECT      FAD    1 CAP
CONECT      H1     1 OAC
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAK
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAI
CONECT      H9     1 CAJ
CONECT      H10    1 NAM
CONECT      H14    1 CAH
CONECT      H15    1 CAF
CONECT      H16    1 CAG
END   
HET    LUR             33
HETSYN     LUR Lumiracoxib
HETNAM     LUR {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acet
HETNAM   2 LUR ic acid
FORMUL      LUR    C15 H13 Cl1 F1 N1 O2

RESIDUE   LUT     98
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C38
CONECT      C26    4 C21  C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    LUT             98
HETSYN     LUT (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL, LUTEIN
HETNAM     LUT (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTEN
HETNAM   2 LUT E-3,3'-DIOL
FORMUL      LUT    C40 H56 O2

RESIDUE   LUX    114
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C19  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C20  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C35 H151 H152
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182  H18
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HA
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26  C38
CONECT      C26    4 C21  C25  C27  H26
CONECT      C27    4 C26  C28  H27 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C39  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C40  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C15  C34 H351 H352
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  HB
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HA     1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      HB     1 O23
END   
HET    LUX            114
HETNAM     LUX (3R,3'R,6'S,9R,9'R,13R,13'S)-4',5'-DIDEHYDRO-5',6',7',8
HETNAM   2 LUX ',9,9',10,10',11,11',12,12',13,13',14,14',15,15'-OCTADE
HETNAM   3 LUX CAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      LUX    C40 H72 O2

RESIDUE   LUZ     16
CONECT      N1     3 C2   C10  HN1
CONECT      C2     3 N1   O2   N3
CONECT      C10    3 N1   C4A  N10
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C10  C4   N5
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C9A  H5A
CONECT      C9A    3 C5A  N10  H9A
CONECT      N10    2 C10  C9A
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT      H9A    1 C9A
END   
HET    LUZ             16
HETSYN     LUZ Lumazine, 2,4-dihydroxypteridine, 2,4-pteridinediol
HETNAM     LUZ pteridine-2,4(1H,3H)-dione
FORMUL      LUZ    C6 H4 N4 O2

RESIDUE   LVA     68
CONECT      O1     2 C10  HO1
CONECT      O2     2 C13  HO2
CONECT      O3     1 C10
CONECT      O8     2 C7   HO8
CONECT      O4     2 C15  C24
CONECT      C5     3 C6   C8   H5
CONECT      C6     3 C5   C9   C14
CONECT      C7     4 O8   C16  C17  H7
CONECT      C8     3 C5   C11  H8
CONECT      C9     4 C6   C12  C15  H9
CONECT      C10    3 O1   O3   C21
CONECT      C11    4 C8   C12  C20  H11
CONECT      C12    4 C9   C11  C18  H12
CONECT      C13    4 O2   C17  C21  H13
CONECT      C14    3 C6   C22  H14
CONECT      C15    4 O4   C9   C19  H15
CONECT      C16    4 C7   C18 H161 H162
CONECT      C17    4 C7   C13 H171 H172
CONECT      C18    4 C12  C16 H181 H182
CONECT      C19    4 C15  C22 H191 H192
CONECT      C20    4 C11 H201 H202 H203
CONECT      C21    4 C10  C13 H211 H212
CONECT      C22    4 C14  C19  C23  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 O4   C25  O26
CONECT      C25    4 C24  C27  C28  H25
CONECT      O26    1 C24
CONECT      C27    4 C25  C29 H271 H272
CONECT      C28    4 C25 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    LVA             68
HETNAM     LVA (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-ME
HETNAM   2 LVA THYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL
HETNAM   3 LVA )-3,5-DIHYDROXYHEPTANOIC ACID
FORMUL      LVA    C24 H38 O6

RESIDUE   LVG     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   CG1  HB
CONECT      OXT    2 C    HXT
CONECT      CG1    3 CB  HG11 HG12
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
END   
HET    LVG             14
HETSYN     LVG (2S)-2-AMINO-3-BUTENOIC ACID, (2S)-2-AMINOBUT-3-ENOIC A
HETSYN   2 LVG CID
HETNAM     LVG L-VINYLGLYCINE
FORMUL      LVG    C4 H7 N1 O2

RESIDUE   LVN     18
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    3 CB   OG1 HG11
CONECT      OG1    1 CG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    LVN             18
HETSYN     LVN (2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid
HETNAM     LVN (3S)-4-oxo-L-valine
FORMUL      LVN    C5 H9 N1 O3

RESIDUE   LVO     69
CONECT      CAA    3 CAB  OAF  CAG
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    4 CAB  CAD  NAZ  HAC
CONECT      CAD    4 CAC  CAE  NBG  HAD
CONECT      CAE    4 CAD  OAF  CAJ  HAE
CONECT      OAF    2 CAA  CAE
CONECT      CAG    3 CAA  OAH  OAI
CONECT      OAH    2 CAG  H22
CONECT      OAI    1 CAG
CONECT      CAJ    4 CAE  CAK  OAW  HAJ
CONECT      CAK    4 CAJ  CAL  OAY  HAK
CONECT      CAL    4 CAK  OAM H1AL H2AL
CONECT      OAM    2 CAL  CAN
CONECT      CAN    3 OAM  OAV  C15
CONECT      OAV    1 CAN
CONECT      OAW    2 CAJ  CAX
CONECT      CAX    4 OAW H1AX H2AX H3AX
CONECT      OAY    2 CAK HOAY
CONECT      NAZ    3 CAC  CBA HNAZ
CONECT      CBA    3 NAZ  NBB  NBC
CONECT      NBB    3 CBA H1BB H2BB
CONECT      NBC    2 CBA  HBC
CONECT      CBD    3 CBE  OBF  NBG
CONECT      CBE    4 CBD H1BE H2BE H3BE
CONECT      OBF    1 CBD
CONECT      NBG    3 CAD  CBD HNBG
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     H1AL    1 CAL
CONECT     H2AL    1 CAL
CONECT      C15    4 CAN  C16  H23  H24
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H3AX    1 CAX
CONECT     HOAY    1 OAY
CONECT     HNAZ    1 NAZ
CONECT     H1BB    1 NBB
CONECT     H2BB    1 NBB
CONECT      HBC    1 NBC
CONECT     H1BE    1 CBE
CONECT     H2BE    1 CBE
CONECT     H3BE    1 CBE
CONECT     HNBG    1 NBG
CONECT      C16    4 C15  C17  H25  H26
CONECT      C17    4 C16  C18  H27  H28
CONECT      C18    4 C17  C19  H29  H30
CONECT      C19    4 C18  C20  H31  H32
CONECT      C20    4 C19  C21  H33  H34
CONECT      C21    4 C20  H35  H36  H37
CONECT      H22    1 OAH
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C17
CONECT      H28    1 C17
CONECT      H29    1 C18
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C19
CONECT      H33    1 C20
CONECT      H34    1 C20
CONECT      H35    1 C21
CONECT      H36    1 C21
CONECT      H37    1 C21
END   
HET    LVO             69
HETSYN     LVO Laninamivir octanoate
HETNAM     LVO 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-tri
HETNAM   2 LVO deoxy-7-O-methyl-9-O-octanoyl-D-glycero-D-galacto-non-2
HETNAM   3 LVO -enonic acid
FORMUL      LVO    C21 H36 N4 O8

RESIDUE   LVS     85
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CG1    4 CB1  CD1  CD2  HG1
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      C1     3 O1   CA1  N2
CONECT      O1     1 C1
CONECT      N1     3 CA1  C3   HN1
CONECT      CA1    4 CB1  C1   N1   HA1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD3  CD4  HG2
CONECT      CD3    4 CG2 HD31 HD32 HD33
CONECT      CD4    4 CG2 HD41 HD42 HD43
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CS   CB3  HA3
CONECT      CS     3 CA3  C2'  HCS
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD5  CD6  HG3
CONECT      CD5    4 CG3 HD51 HD52 HD53
CONECT      CD6    4 CG3 HD61 HD62 HD63
CONECT      C1'    4 S   H1'1 H1'2 H1'3
CONECT      S      4 C1'  O1'  O2'  C2'
CONECT      O1'    1 S
CONECT      O2'    1 S
CONECT      C2'    3 CS   S    H2'
CONECT      C3     3 N1   C4   O6
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   N4
CONECT      C8     3 C7   C9   O5
CONECT      C9     3 C8   C10  I
CONECT      C10    3 C5   C9   H10
CONECT      N4     3 C7   O3   O4
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      O5     2 C8   HO5
CONECT      O6     1 C3
CONECT      I      1 C9
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD33    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD43    1 CD4
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HCS    1 CS
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT      HG3    1 CG3
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD53    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD63    1 CD6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H2'    1 C2'
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC6    1 C6
CONECT      H10    1 C10
CONECT      HO5    1 O5
END   
HET    LVS             85
HETNAM     LVS 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-
HETNAM   2 LVS VINYLSULFONE
FORMUL      LVS    C28 H43 I1 N4 O8 S1

RESIDUE   LVZ     42
CONECT      C1     4 C2   O2   C3   H1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      O2     2 C1   C19
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      N9     3 S19  C29  HN9
CONECT      C19    4 O2   C29  O59  H19
CONECT      S19    4 N9   O1S  O2S  O3S
CONECT      O1S    2 S19 HO1S
CONECT      C29    4 N9   C19  C39  H29
CONECT      S29    4 O4S  O5S  O69  O6S
CONECT      O2S    1 S19
CONECT      C39    4 C29  O39  C49  H39
CONECT      O39    2 C39 HO39
CONECT      O3S    1 S19
CONECT      C49    4 C39  O49  C59  H49
CONECT      O49    2 C49 HO49
CONECT      O4S    1 S29
CONECT      C59    4 C49  O59  C69  H59
CONECT      O59    2 C19  C59
CONECT      O5S    2 S29 HO5S
CONECT      C69    4 C59  O69  H69 H69A
CONECT      O69    2 S29  C69
CONECT      O6S    1 S29
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H19    1 C19
CONECT      H29    1 C29
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H39    1 C39
CONECT      H49    1 C49
CONECT      H59    1 C59
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      HN9    1 N9
CONECT     HO39    1 O39
CONECT     HO1S    1 O1S
CONECT     HO49    1 O49
CONECT     HO5S    1 O5S
END   
HET    LVZ             42
HETNAM     LVZ propan-2-yl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-gl
HETNAM   2 LVZ ucopyranoside
FORMUL      LVZ    C9 H19 N1 O11 S2

RESIDUE   LW4     55
CONECT      N1     3 C6   C3   HN1
CONECT      C4     3 C5   C3   C48
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 N1   C5   H6
CONECT      C8     3 C5   C13  C9
CONECT      C10    3 C9   N11  O15
CONECT      C13    3 C8   N11  O14
CONECT      C20    3 C21  C28  N19
CONECT      C21    3 C20  C22  C16
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C20  C26  H28
CONECT      C3     3 N1   C4   C54
CONECT      C9     3 C8   C10  C16
CONECT      N11    3 C10  C13 HN11
CONECT      O14    1 C13
CONECT      O15    1 C10
CONECT      C16    3 C21  C9   N17
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  N30
CONECT      N19    2 C20  C18
CONECT      N30    3 C18  C31  C41
CONECT      C31    4 N30  C34  H31 H31A
CONECT      C34    4 C31  N37  H34 H34A
CONECT      N37    3 C34  C38  C44
CONECT      C38    4 N37  C41  H38 H38A
CONECT      C41    4 N30  C38  H41 H41A
CONECT      C44    4 N37  H44 H44A H44B
CONECT      C48    3 C4   C50  H48
CONECT      C50    3 C48  C52  H50
CONECT      C52    3 C50  C54  H52
CONECT      C54    3 C3   C52  H54
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     HN11    1 N11
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H54    1 C54
END   
HET    LW4             55
HETNAM     LW4 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazol
HETNAM   2 LW4 in-4-yl]-1H-pyrrole-2,5-dione
FORMUL      LW4    C25 H22 N6 O2

RESIDUE   LWG     20
CONECT      C1     3 N1   O1   C4
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C1
CONECT      S1     2 C4   C5
CONECT      CL1    1 C6
CONECT      C2     3 N1   N2   H2
CONECT      N2     2 C2   C3
CONECT      CL2    1 C9
CONECT      C3     3 N2   C4   C10
CONECT      C4     3 C1   S1   C3
CONECT      C5     3 S1   C6   C10
CONECT      C6     3 CL1  C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL2  C8   C10
CONECT      C10    3 C3   C5   C9
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    LWG             20
HETNAM     LWG 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
FORMUL      LWG    C10 H4 Cl2 N2 O1 S1

RESIDUE   LWH     48
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  N10
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N09  N15
CONECT      C08    3 N09  N10  C17
CONECT      N09    2 C07  C08
CONECT      N10    2 C05  C08
CONECT      C11    4 C12  C14  N15  H11
CONECT      C12    4 C11  N16 H121 H122
CONECT      C13    4 C14  N16 H131 H132
CONECT      C14    4 C11  C13 H141 H142
CONECT      N15    3 C07  C11  H15
CONECT      N16    3 C12  C13  H16
CONECT      C17    3 C08  C18  C22
CONECT      C18    3 C17  C19  O28
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C21  C24  N26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N27  H25
CONECT      N26    3 C23  N27  H26
CONECT      N27    2 C25  N26
CONECT      O28    2 C18  H28
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H15    1 N15
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 N16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H28    1 O28
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H26    1 N26
CONECT      H25    1 C25
END   
HET    LWH             48
HETNAM     LWH 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]qui
HETNAM   2 LWH nazolin-2-yl}phenol
FORMUL      LWH    C21 H20 N6 O1

RESIDUE   LWM     42
CONECT      P1     4 OP3  OP2  O5'  OP1
CONECT      N1     3 C1   C4   HN1
CONECT      C1     3 N1   N2   N3
CONECT      N2     3 C1  HN2A  H3'
CONECT      N3     2 C1   C2
CONECT      C2     3 N3   C3   N5
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 N1   C3   O1
CONECT      O1     1 C4
CONECT      N4     3 C3   C5   HN7
CONECT      C5     3 N4   O2   HN9
CONECT      O2     1 C5
CONECT      N5     3 C2   C1'  H5
CONECT      C1'    4 N5   C2'  C6'  H1'
CONECT      OP3    2 P1  HOP3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      OP2    2 P1  HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  C6'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P1   C5'
CONECT      C6'    4 C1'  C4'  H6' H6''
CONECT      HN1    1 N1
CONECT      HN7    1 N4
CONECT      HN9    1 C5
CONECT      H5     1 N5
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H1'    1 C1'
CONECT     H2''    1 C2'
CONECT     HN2A    1 N2
CONECT      H3'    1 N2
CONECT      H3     1 C3'
CONECT      H4'    1 C4'
CONECT     H5''    1 C5'
CONECT     H6''    1 C6'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      OP1    1 P1
END   
HET    LWM             42
HETNAM     LWM [(1R,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-1,6-dihyd
HETNAM   2 LWM ropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dih
HETNAM   3 LWM ydrogen phosphate
FORMUL      LWM    C11 H18 N5 O7 P1

RESIDUE   LWY     24
CONECT      C      3 OXT  CA   O
CONECT      N      3 P    CA   CD
CONECT      OXT    2 C    HXT
CONECT      P      4 N    C1   O1   O2
CONECT      C1     4 P    H1   H1A  H1B
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      O      1 C
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
xxCONECT      HO2    1 O2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
END   
HET    LWY             24
HETNAM     LWY 1-[(R)-hydroxy(methyl)phosphoryl]-L-proline
FORMUL      LWY    C6 H12 N1 O4 P1

RESIDUE   LX0     56
CONECT      O3     2 C1   HO3
CONECT      C1     3 O3   O2   C4
CONECT      O2     1 C1
CONECT      C4     4 C1   N5   C6   H4
CONECT      N5     3 C4   HN5 HN5A
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C13    3 C10  N18  N14
CONECT      N18    2 C13  C17
CONECT      C17    3 N18  N16  N20
CONECT      N16    2 C17  C15
CONECT      C15    3 N16  N19  N14
CONECT      N19    3 C15 HN19 HN1A
CONECT      N14    2 C13  C15
CONECT      N20    3 C17  C21 HN20
CONECT      C21    4 N20  C22  C23  H21
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    3 C21  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C32  C25
CONECT      C32    3 C26  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C25  H29
CONECT      C25    3 C26  C29  C24
CONECT      C24    3 C23  C25  H24
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     HN19    1 N19
CONECT     HN1A    1 N19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H24    1 C24
END   
HET    LX0             56
HETNAM     LX0 4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5
HETNAM   2 LX0 -triazin-2-yl)-L-phenylalanine
FORMUL      LX0    C24 H24 N6 O2

RESIDUE   LX1     26
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   H11  H12  H13
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    LX1             26
HETNAM     LX1 L-XYLULOSE 5-PHOSPHATE
FORMUL      LX1    C5 H13 O7 P1

RESIDUE   LX2     76
CONECT      F40    1 C37
CONECT      C37    4 F40  F38  F39  C34
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      C34    3 C37  C35  C33
CONECT      C35    3 C34 CL36  C30
CONECT     CL36    1 C35
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C35  C31  C29
CONECT      C29    4 C30  N14  H29 H29A
CONECT      N14    3 C29  C15  C13
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  C23  C17  H16
CONECT      C23    3 C16  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C13    4 N14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  O10  H11 H11A
CONECT      O10    2 C11  C9
CONECT      C9     3 O10  C8   C41
CONECT      C8     3 C9   C44  C7
CONECT      C44    3 C8   C43  N5
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C9   C42  H41
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   N5   H6
CONECT      N5     3 C44  C6   C4
CONECT      C4     4 N5   C2   H4   H4A
CONECT      C2     3 C4   O1   O3
CONECT      O1     2 C2   HO1
CONECT      O3     1 C2
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO1    1 O1
END   
HET    LX2             76
HETNAM     LX2 [4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-dipheny
HETNAM   2 LX2 lethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
FORMUL      LX2    C35 H32 Cl1 F3 N2 O3

RESIDUE   LX8     50
CONECT      CAA    3 CAI  HAA HAAA
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAD    4 CAY  HAD HADA HADB
CONECT      CAE    4 CAZ  HAE HAEA HAEB
CONECT      CAF    4 CAZ  HAF HAFA HAFB
CONECT      OAG    1 CAQ
CONECT      OAH    1 CAU
CONECT      CAI    3 CAA  CAY  HAI
CONECT      CAJ    3 CAR  CAV  HAJ
CONECT      CAK    3 CAS  CAW  HAK
CONECT      CAL    3 CAT  CAV  HAL
CONECT      CAM    4 CAR  CAX  HAM HAMA
CONECT      OAN    2 CAQ  CAZ
CONECT      OAO    2 CAS  CAX
CONECT      OAP    2 CAU  CAW
CONECT      CAQ    3 CAB  OAG  OAN
CONECT      CAR    3 CAJ  CAM  CAS
CONECT      CAS    3 CAK  OAO  CAR
CONECT      CAT    3 CAL  CAU  CAY
CONECT      CAU    3 OAH  OAP  CAT
CONECT      CAV    3 CAJ  CAL  CAW
CONECT      CAW    3 CAK  OAP  CAV
CONECT      CAX    4 CAM  OAO  CAZ  HAX
CONECT      CAY    4 CAC  CAD  CAI  CAT
CONECT      CAZ    4 CAE  CAF  OAN  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAX    1 CAX
END   
HET    LX8             50
HETNAM     LX8 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydro-7H-
HETNAM   2 LX8 furo[3,2-g]chromen-2-yl]propan-2-yl acetate
FORMUL      LX8    C21 H24 O5

RESIDUE   LX9     53
CONECT      N1     3 N2   C5   C29
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   N26
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   H5
CONECT      C7     3 C4   C8   C14
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   C11  C22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C7   C12  H14
CONECT      C16    3 C11  N17  O25
CONECT      N17    3 C16  C19 HN17
CONECT      C19    4 N17  C22  H19 H19A
CONECT      C22    4 C10  C19  H22 H22A
CONECT      O25    1 C16
CONECT      N26    3 C3  HN26 HN2A
CONECT      C29    3 N1   C30  C37
CONECT      C30    3 C29  C32  H30
CONECT      C32    3 C30  C33  C39
CONECT      C33    3 C32  C35  H33
CONECT      C35    3 C33  C37  H35
CONECT      C37    3 C29  C35  H37
CONECT      C39    3 C32  C40  C52
CONECT      C40    3 C39  C42  H40
CONECT      C42    3 C40  N43  C49
CONECT      N43    3 C42  C45 HN43
CONECT      C45    3 N43  C47  H45
CONECT      C47    3 C45  C49  H47
CONECT      C49    3 C42  C47  C50
CONECT      C50    3 C49  C52  H50
CONECT      C52    3 C39  C50  H52
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT     HN43    1 N43
END   
HET    LX9             53
HETNAM     LX9 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}
HETNAM   2 LX9 -3,4-dihydroisoquinolin-1(2H)-one
FORMUL      LX9    C26 H21 N5 O1

RESIDUE   LXB     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    LXB             30
HETNAM     LXB 2-(acetylamino)-2-deoxy-beta-D-gulopyranose
FORMUL      LXB    C8 H15 N1 O6

RESIDUE   LXC     20
CONECT      C5     4 O5   C4  H5C1 H5C2
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HB
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HD
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
END   
HET    LXC             20
HETSYN     LXC L-XYLOSE (CYCLIC FORM)
HETNAM     LXC BETA-L-XYLOPYRANOSE
FORMUL      LXC    C5 H10 O5

RESIDUE   LXG     42
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   C3
CONECT      O1     1 C18
CONECT      S1     2 C16  C17
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      N2     2 C4   C5
CONECT      C3     4 N1   C4   H3   H3A
CONECT      N3     3 C4   C18  HN3
CONECT      C4     3 N2   C3   N3
CONECT      C5     3 N2   C6   C17
CONECT      C6     3 C5   C7   C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C11  C12  H13 H13A
CONECT      C14    3 C8   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S1   C6   C15
CONECT      C17    3 S1   C5   C18
CONECT      C18    3 O1   N3   C17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    LXG             42
HETNAM     LXG 8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][
HETNAM   2 LXG 1]benzothieno[3,2-d]pyrimidin-4(3H)-one
FORMUL      LXG    C18 H19 N3 O1 S1

RESIDUE   LXN     12
CONECT      OAB    1 CAH
CONECT      CAH    3 OAB  CAJ  NAE
CONECT      CAJ    3 CAH  OAD  CAI
CONECT      OAD    1 CAJ
CONECT      CAI    3 CAJ  OAC  NAF
CONECT      OAC    1 CAI
CONECT      NAF    3 CAI  CAG  HAF
CONECT      CAG    3 NAF  OAA  NAE
CONECT      OAA    1 CAG
CONECT      NAE    3 CAH  CAG  HAE
CONECT      HAE    1 NAE
CONECT      HAF    1 NAF
END   
HET    LXN             12
HETSYN     LXN MESOXALYLUREA
HETNAM     LXN ALLOXAN
FORMUL      LXN    C4 H2 N2 O4

RESIDUE   LXP     27
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    LXP             27
HETNAM     LXP L-XYLITOL 5-PHOSPHATE
FORMUL      LXP    C5 H13 O8 P1

RESIDUE   LXT     89
CONECT      C1     4 N2   C3   C4   H1
CONECT      N2     3 C1   C34  HN2
CONECT      C3     4 C1   C27  H3   H3A
CONECT      C4     3 C1   N5   O6
CONECT      N5     3 C4   C7   HN5
CONECT      O6     1 C4
CONECT      C7     4 N5   C8   C9   H7
CONECT      C8     4 C7   C20  H8   H8A
CONECT      C9     3 C7   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 C8   C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C3   C28  H27 H27A
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 N2   O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  C37  N38  H36
CONECT      C37    4 C36  C41  H37 H37A
CONECT      N38    3 C36 HN38 HN3A
CONECT      C41    4 C37  C42  H41 H41A
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN38    1 N38
CONECT     HN3A    1 N38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
END   
HET    LXT             89
HETNAM     LXT (2S)-2-amino-N-[(1S)-1-({(1S)-1-[(4-methylbenzyl)carbam
HETNAM   2 LXT oyl]-3-phenylpropyl}carbamoyl)-3-phenylpropyl]-4-phenyl
HETNAM   3 LXT butanamide
FORMUL      LXT    C38 H44 N4 O3

RESIDUE   LXV     35
CONECT      C1     4 C2   N5   H1   H1A
CONECT      C2     4 C1   C3   N6   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   C20  H4
CONECT      N5     3 C1   C4   C18
CONECT      N6     3 C2   S7   HN6
CONECT      S7     4 N6   C8   O16  O17
CONECT      C8     3 S7   C9   C13
CONECT      C9     3 C8   C10 BR15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13 BR14
CONECT      C13    3 C8   C12  H13
CONECT     BR14    1 C12
CONECT     BR15    1 C9
CONECT      O16    1 S7
CONECT      O17    1 S7
CONECT      C18    3 N5   N19  H18
CONECT      N19    2 C18 HN19
CONECT      C20    4 C4   H20 H20A H20B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    LXV             35
HETNAM     LXV 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrr
HETNAM   2 LXV olidin-3-yl}benzenesulfonamide
FORMUL      LXV    C12 H15 Br2 N3 O2 S1

RESIDUE   LXX     38
CONECT      C1     3 N2   C9   H1
CONECT      N2     2 C1   N3
CONECT      N3     3 N2   C4   HN3
CONECT      C4     3 N3   N5   C9
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C4   C8
CONECT      C10    3 C7   C11  C25
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C24
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C13  C17  C25
CONECT      C25    3 C10  C24  H25
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    LXX             38
HETNAM     LXX 6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinol
HETNAM   2 LXX ine
FORMUL      LXX    C20 H13 N5

RESIDUE   LXZ     30
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    LXZ             30
HETNAM     LXZ 2-(acetylamino)-2-deoxy-alpha-D-idopyranose
FORMUL      LXZ    C8 H15 N1 O6

RESIDUE   LY0     26
CONECT      P      4 C2   C4   O31  O32
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 P    C1   N1   H2
CONECT      C4     4 P    C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      O31    1 P
CONECT      O32    2 P   HO32
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
xxCONECT     HO32    1 O32
CONECT     HO61    1 O61
END   
HET    LY0             26
HETNAM     LY0 (2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-m
HETNAM   2 LY0 ethylpropanoic acid
FORMUL      LY0    C6 H14 N1 O4 P1

RESIDUE   LY1     24
CONECT      C1     4 N1   C8A HC11 HC12
CONECT      N1     3 C1   C2  HN11
CONECT      C2     4 N1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C4A HC41 HC42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6  HC51
CONECT      C6     3 C5   C7  HC61
CONECT      C7     3 C6   C8   CL1
CONECT      C8     3 C7   C8A  CL2
CONECT      C8A    3 C1   C4A  C8
CONECT      CL1    1 C7
CONECT      CL2    1 C8
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HN11    1 N1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC61    1 C6
END   
HET    LY1             24
HETNAM     LY1 8,9-DICHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[C]AZEPINE
FORMUL      LY1    C10 H11 Cl2 N1

RESIDUE   LY2     40
CONECT      N14    3 C15  C19  C11
CONECT      C15    4 N14  C16 H151 H152
CONECT      C19    4 N14  C18 H191 H192
CONECT      C11    3 N14  O12  C10
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 C19  O17 H181 H182
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C9     3 C3   C10  O13
CONECT      C5     3 C6   C4   C20
CONECT      O12    2 C11  C4
CONECT      C20    3 C5   C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C24  C22  H23
CONECT      C10    3 C11  C9   H10
CONECT      O13    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H10    1 C10
END   
HET    LY2             40
HETSYN     LY2 2-(4-MORPHOLINYL)-8-PHENYL-4H-1-BENZOPYRAN-4-ONE
HETNAM     LY2 2-MORPHOLIN-4-YL-7-PHENYL-4H-CHROMEN-4-ONE
FORMUL      LY2    C19 H17 N1 O3

RESIDUE   LY3     54
CONECT      N1     3 C1   C4   HN1
CONECT      C1     3 N1   N2   N4
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   C3   N3
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 N1   C3   O1
CONECT      N3     3 C2   C5   HN3
CONECT      C5     3 N3   C6   HC5
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  N5   O4
CONECT      O1     1 C4
CONECT      N4     3 C1  HN41 HN42
CONECT      C16    4 C17  C18  N5   H16
CONECT      C17    4 C16  C19 H171 H172
CONECT      C18    3 C16  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      N5     3 C15  C16  HN5
CONECT      O4     1 C15
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    3 C19  N6   N9
CONECT      N6     2 C20  N7
CONECT      N7     3 N6   N8   HN7
CONECT      N8     2 N7   N9
CONECT      N9     2 C20  N8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      HN5    1 N5
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN7    1 N7
END   
HET    LY3             54
HETSYN     LY3 LY341770
HETNAM     LY3 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LY3 IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-
HETNAM   3 LY3 BUTYRIC ACID
FORMUL      LY3    C20 H21 N9 O4

RESIDUE   LY4     63
CONECT      CBD    4 CBB  CBF HBD1 HBD2
CONECT      CBB    4 CBD  NAW HBB1 HBB2
CONECT      NAW    3 CBB  CAV  CAX
CONECT      CAV    3 NAW  CAM  HAV
CONECT      CAX    3 NAW  CAY  CAN
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CAP  HAZ
CONECT      CAP    3 CAZ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAX  CAO  CAM
CONECT      CAM    3 CAV  CAN  CAH
CONECT      CAH    3 CAM  CAE  CAG
CONECT      CAE    3 CAH  OAF  NAD
CONECT      OAF    1 CAE
CONECT      NAD    3 CAE  CAC  HAD
CONECT      CAC    3 NAD  OAB  CAG
CONECT      OAB    1 CAC
CONECT      CAG    3 CAH  CAC  CAL
CONECT      CAL    3 CAG  CAU  CAK
CONECT      CAU    3 CAL  NAT  HAU
CONECT      CAK    3 CAL  CAJ  CAS
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAQ  HAI
CONECT      CAQ    3 CAI  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAK  CAR  NAT
CONECT      NAT    3 CAU  CAS  CBA
CONECT      CBA    4 NAT  CBC HBA1 HBA2
CONECT      CBC    4 CBA  OBE HBC1 HBC2
CONECT      OBE    2 CBC  CBF
CONECT      CBF    4 CBD  OBE  CBG  HBF
CONECT      CBG    4 CBF  NBH HBG1 HBG2
CONECT      NBH    3 CBG  CBI  CBJ
CONECT      CBI    4 NBH HBI1 HBI2 HBI3
CONECT      CBJ    4 NBH HBJ1 HBJ2 HBJ3
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAV    1 CAV
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAD    1 NAD
CONECT      HAU    1 CAU
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HBF    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBJ3    1 CBJ
END   
HET    LY4             63
HETSYN     LY4 LY333531
HETNAM     LY4 (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,
HETNAM   2 LY4 18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,
HETNAM   3 LY4 13]OXADIAZACYCLOHEXADECINE-18,20-DIONE
FORMUL      LY4    C28 H28 N4 O3

RESIDUE   LY5     48
CONECT      F2     1 C15
CONECT      C15    4 F2   F1   C14  C16
CONECT      F1     1 C15
CONECT      C14    4 C15  C12 H141 H142
CONECT      C12    4 C14  C13  N2   H12
CONECT      C13    3 C12  O4   O3
CONECT      O4     1 C13
CONECT      O3     2 C13  HO3
CONECT      C16    4 C15  N2  H161 H162
CONECT      N2     3 C12  C16  C11
CONECT      C11    4 N2   C7  H111 H112
CONECT      C7     4 C11  C6   C8   H7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C4   H91  H92
CONECT      C4     4 C9   C5   C3   H4
CONECT      C5     4 C6   C4   C2   H5
CONECT      C3     4 C4   N1   H31  H32
CONECT      N1     3 C3   C1   HN1
CONECT      C1     4 N1   C2   C10  H1
CONECT      C2     4 C5   C1   H21  H22
CONECT      C10    3 C1   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT      HO3    1 O3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    LY5             48
HETNAM     LY5 (3S,4aR,6S,8aR)-6-{[(2S)-2-carboxy-4,4-difluoropyrrolid
HETNAM   2 LY5 in-1-yl]methyl}decahydroisoquinoline-3-carboxylic acid
FORMUL      LY5    C16 H24 F2 N2 O4

RESIDUE   LY7     46
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      NAD    1 CAG
CONECT      OAE    1 SAX
CONECT      OAF    1 SAX
CONECT      CAG    2 NAD  CAR
CONECT      CAH    3 CAJ  CAR  HAH
CONECT      CAI    3 CAK  CAR  HAI
CONECT      CAJ    3 CAH  CAS  HAJ
CONECT      CAK    3 CAI  CAS  HAK
CONECT      CAL    3 CAN  CAT  HAL
CONECT      CAM    3 CAO  CAT  HAM
CONECT      CAN    3 CAL  CAU  HAN
CONECT      CAO    3 CAM  CAU  HAO
CONECT      CAP    4 NAQ  CAW  HAP HAPA
CONECT      NAQ    3 CAP  SAX HNAQ
CONECT      CAR    3 CAG  CAH  CAI
CONECT      CAS    3 CAJ  CAK  CAT
CONECT      CAT    3 CAL  CAM  CAS
CONECT      CAU    3 CAN  CAO  CAW
CONECT      CAV    4 CAA  CAB  SAX  HAV
CONECT      CAW    4 CAC  CAP  CAU  HAW
CONECT      SAX    4 OAE  OAF  NAQ  CAV
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    LY7             46
HETNAM     LY7 N-[(2S)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo
HETNAM   2 LY7 namide
FORMUL      LY7    C19 H22 N2 O2 S1

RESIDUE   LY9     20
CONECT      OAA    1 CAF
CONECT      OAB    2 CAG HOAB
CONECT      OAC    2 CAI HOAC
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    2 CAF HOAE
CONECT      CAF    3 OAA  OAE  CAG
CONECT      CAG    4 OAB  CAF  CAH  HAG
CONECT      CAH    4 CAG  CAI  OAL  HAH
CONECT      CAI    4 OAC  CAH  CAJ  HAI
CONECT      CAJ    3 OAD  CAI  OAK
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAH HOAL
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HOAL    1 OAL
END   
HET    LY9             20
HETSYN     LY9 L-Lyxarate
HETNAM     LY9 L-arabinaric acid
FORMUL      LY9    C5 H8 O7

RESIDUE   LYA     52
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 C1   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  N18
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      N16    2 C14  C17
CONECT      C17    3 N16  N18  N19
CONECT      N18    3 C12  C17  H18
CONECT      N19    3 C17 H191 H192
CONECT      C20    3 C4   O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    4 N22  C24  C29  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  H28
CONECT      C29    3 C23  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H31
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H28    1 O28
CONECT      H31    1 O31
END   
HET    LYA             52
HETSYN     LYA LY231514
HETNAM     LYA 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LYA IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      LYA    C20 H21 N5 O6

RESIDUE   LYB    100
CONECT      N1     3 C1   C5   HN1
CONECT      C1     3 N1   N2   N4
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   O1
CONECT      N3     3 C3   C6   HN3
CONECT      C6     3 N3   C7   HC6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C13  N5   O5
CONECT      O1     1 C5
CONECT      N4     3 C1  HN41 HN42
CONECT      C17    4 C18  C21  N5   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O2   N7
CONECT      C21    3 C17  O3   O4
CONECT      O2     1 C20
CONECT      O3     1 C21
CONECT      O4     2 C21  HO4
CONECT      N5     3 C16  C17  HN5
CONECT      O5     1 C16
CONECT      C22    4 C23  C26  N6   H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O6   N8
CONECT      C26    3 C22  O8   O9
CONECT      O6     1 C25
CONECT      N8     3 C25  C32  HN8
CONECT      O8     2 C26  HO8
CONECT      O9     1 C26
CONECT      C27    4 C28  C31  N7   H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O10  N6
CONECT      C31    3 C27  O11  O12
CONECT      O10    1 C30
CONECT      N6     3 C22  C30  HN6
CONECT      O11    1 C31
CONECT      O12    2 C31  HO2
CONECT      N7     3 C20  C27  HN7
CONECT      O7     1 C35
CONECT      O13    2 C35  HO3
CONECT      O14    2 C36  HO5
CONECT      O15    1 C36
CONECT      C32    4 N8   C33  C36  H32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 O7   O13  C34
CONECT      C36    3 O14  O15  C32
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN8    1 N8
CONECT      HO8    1 O8
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN6    1 N6
CONECT      HO2    1 O12
CONECT      HN7    1 N7
CONECT      HO3    1 O13
CONECT      HO5    1 O14
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    LYB            100
HETSYN     LYB LY231514 TETRA GLU
HETNAM     LYB 2-{4-[4-(4-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[
HETNAM   2 LYB 2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-CARBOXY-BU
HETNAM   3 LYB TYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO}-PENTANEDIOIC ACID
FORMUL      LYB    C35 H42 N8 O15

RESIDUE   LYC     96
CONECT      C1     4 C2  H11A  H12  H13
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C50  H21
CONECT      C50    3 C21  C51  H50
CONECT      C51    3 C50  C52  C53
CONECT      C52    4 C51 H521 H522 H523
CONECT      C53    3 C51  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  C58
CONECT      C57    4 C56 H571 H572 H573
CONECT      C58    3 C56  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  C62  C63
CONECT      C62    4 C61 H621 H622 H623
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  C68
CONECT      C67    4 C66 H671 H672 H673
CONECT      C68    4 C66 H681 H682 H683
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H50    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT      H65    1 C65
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
END   
HET    LYC             96
HETNAM     LYC LYCOPENE
FORMUL      LYC    C40 H56

RESIDUE   LYD     52
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C4'    3 C5'  C3'  C8
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C9
CONECT      C6'    3 C5'  C1'  H6'
CONECT      C9     3 C1'  O9   N
CONECT      O9     1 C9
CONECT      N      3 C9   CA   HN
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG1  CG2  HCB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C8     4 C4'  C7  HC81 HC82
CONECT      C7     4 C8   C5  HC71 HC72
CONECT      C5     3 C7   C6   C4A
CONECT      C      3 CA   OX1  OX2
CONECT      OX1    1 C
CONECT      OX2    2 C    HX2
CONECT      C6     3 C5   N7   HC6
CONECT      N7     3 C6   C7A  HN7
CONECT      C7A    3 N7   C4A  N1
CONECT      C4A    3 C5   C7A  C4
CONECT      C4     3 C4A  O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C7A  C2
CONECT      N2     3 C2  HN21 HN22
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HCB    1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HX2    1 OX2
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT      HN3    1 N3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    LYD             52
HETSYN     LYD LY338529
HETNAM     LYD 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYR
HETNAM   2 LYD IMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-3-METHYL-BUTYRIC ACID
FORMUL      LYD    C20 H23 N5 O4

RESIDUE   LYF     44
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     2 CE   C41
CONECT      C11    4 C12  C41  H11 H11A
CONECT      C12    4 C11  C13  O17  H12
CONECT      C13    4 C12  C18  H13 H13A
CONECT      C14    3 O15  O16  C41
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      O17    2 C12 HO17
CONECT      C18    4 C13  C20  H18 H18A
CONECT      C20    3 C18  O21  O22
CONECT      O21    2 C20 HO21
CONECT      O22    1 C20
CONECT      C41    3 NZ   C11  C14
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO15    1 O15
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO21    1 O21
CONECT      HXT    1 OXT
END   
HET    LYF             44
HETNAM     LYF (2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydro
HETNAM   2 LYF xyheptanedioic acid
FORMUL      LYF    C13 H22 N2 O7

RESIDUE   LYG     36
CONECT      C1     4 O1   C2   C15  H1
CONECT      N1     3 C3   C4   C15
CONECT      O1     2 C1   HO1
CONECT      S1     2 C12  C13
CONECT      CL1    1 C9
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C5   C6
CONECT      O2     1 C14
CONECT      C3     4 N1   C2   H3   H3A
CONECT      N3     3 C5   C14  HN3
CONECT      C4     4 N1   C5   H4   H4A
CONECT      C5     3 N2   N3   C4
CONECT      C6     3 N2   C7   C13
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CL1  C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 S1   C7   C11
CONECT      C13    3 S1   C6   C14
CONECT      C14    3 O2   N3   C13
CONECT      C15    4 C1   N1   H15 H15A
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    LYG             36
HETNAM     LYG 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]be
HETNAM   2 LYG nzothieno[3,2-d]pyrimidin-4(3H)-one
FORMUL      LYG    C15 H14 Cl1 N3 O2 S1

RESIDUE   LYH     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD   HG
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    LYH             22
HETSYN     LYH (2S,3E)-2,6-DIAMINOHEX-3-ENOIC ACID
HETNAM     LYH 3,4 ENE-LYSINE
FORMUL      LYH    C6 H12 N2 O2

RESIDUE   LYJ     25
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   HNZ HNZA
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
END   
HET    LYJ             25
HETNAM     LYJ (2S)-2,6-diaminohexan-1-ol
FORMUL      LYJ    C6 H16 N2 O1

RESIDUE   LYK     26
CONECT      C      4 O    CA   OXT  H1
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NZ     3 CE   HNZ HNZA
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT      HXT    1 OXT
CONECT      H1     1 C
END   
HET    LYK             26
HETNAM     LYK (2S)-2,6-diaminohexane-1,1-diol
FORMUL      LYK    C6 H16 N2 O2

RESIDUE   LYL     23
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C13 HC41 HC42
CONECT      C5     3 C2   C15  C8
CONECT      C15    4 C5  H151 H152 H153
CONECT      O6     2 C2   HO6
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C13    3 C4   C14  H13
CONECT      C14    3 C13 H141 H142
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO6    1 O6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    LYL             23
HETNAM     LYL 2-ALLYL-6-METHYL-PHENOL
FORMUL      LYL    C10 H12 O1

RESIDUE   LYM     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    LYM             26
HETNAM     LYM DEOXY-METHYL-LYSINE
FORMUL      LYM    C7 H16 N2 O1

RESIDUE   LYN     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    LYN             26
HETNAM     LYN 2,6-DIAMINO-HEXANOIC ACID AMIDE
FORMUL      LYN    C6 H16 N3 O1 1+

RESIDUE   LYO     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   CD   HG
CONECT      OG     2 CG   HOG
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HOG    1 OG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    LYO             25
HETNAM     LYO 4-HYDROXY-LYSINE
FORMUL      LYO    C6 H14 N2 O3

RESIDUE   LYP     36
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     3 CE   CM   CCD
CONECT      CM     4 NZ  HMC1 HMC2 HMC3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CCA    4 CCC HCA1 HCA2 HCA3
CONECT      CCC    4 CCA  CCD HCC1 HCC2
CONECT      CCD    4 NZ   CCC HCD1 HCD2
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT      HOT    1 OXT
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCA3    1 CCA
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
END   
HET    LYP             36
HETNAM     LYP N~6~-METHYL-N~6~-PROPYL-L-LYSINE
FORMUL      LYP    C10 H22 N2 O2

RESIDUE   LYR     72
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C1   HZ
CONECT      C1     4 NZ   C2   H1   H11
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C80  H7
CONECT      C80    3 C7   C8   C9
CONECT      C8     4 C80  H81  H82  H83
CONECT      C9     3 C80  C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C11  C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      H1     1 C1
CONECT      H11    1 C1
CONECT      HC2    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    LYR             72
HETNAM     LYR N~6~-[(2Z,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCL
HETNAM   2 LYR OHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAENYL]LYSINE
FORMUL      LYR    C26 H42 N2 O2

RESIDUE   LYS     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   HZ1  HZ2  HZ3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HZ3    1 NZ
CONECT      HXT    1 OXT
END   
HET    LYS             25
HETNAM     LYS LYSINE
FORMUL      LYS    C6 H15 N2 O2 1+

RESIDUE   LYT     16
CONECT      C1     4 N    C2   H11  H12
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    LYT             16
HETNAM     LYT BUTYLAMINE
FORMUL      LYT    C4 H11 N1

RESIDUE   LYU     42
CONECT      N      3 CA   HN   H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   C1'  HNZ
CONECT      C1'    4 NZ   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  C6'  H4'
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      C6'    4 C4'  H6' H6'A H6'B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HNZ    1 NZ
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     H6'B    1 C6'
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    LYU             42
HETNAM     LYU N~6~-(4-methylpentyl)-L-lysine
FORMUL      LYU    C12 H26 N2 O2

RESIDUE   LYW     21
CONECT      C1     4 N    C    C2   H1
CONECT      N      3 C1   HN1  HN2
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    LYW             21
HETNAM     LYW 1-AMINO-1-CARBONYL PENTANE
FORMUL      LYW    C6 H13 N1 O1

RESIDUE   LYX    114
CONECT      O1     1 P2
CONECT      P2     4 O1   O3   O38  O39
CONECT      O3     2 P2   P4
CONECT      P4     4 O3   O5   O36  O37
CONECT      O5     2 P4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  N13  O35
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  N17  O34
CONECT      N17    3 C16  C18  H17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  S20 H191 H192
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22  C23 H211
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  NZ   O33
CONECT      NZ     3 C23  CE   HZ
CONECT      CE     4 NZ   CD   HE3  HE2
CONECT      CD     4 CE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O33    1 C23
CONECT      O34    1 C16
CONECT      O35    1 C12
CONECT      O36    1 P4
CONECT      O37    2 P4   H37
CONECT      O38    2 P2   H38
CONECT      O39    2 P2   C40
CONECT      C40    4 O39  C41 H401 H402
CONECT      C41    4 C40  C42  O61  H41
CONECT      C42    4 C41  O43  C48  H42
CONECT      O43    2 C42  P44
CONECT      P44    4 O43  O45  O46  O47
CONECT      O45    1 P44
CONECT      O46    2 P44  H46
CONECT      O47    2 P44  H47
CONECT      C48    4 C42  O49  C50  H48
CONECT      O49    2 C48  H49
CONECT      C50    4 C48  N51  O61  H50
CONECT      N51    3 C50  C52  C55
CONECT      C52    3 N51  N53  H52
CONECT      N53    2 C52  C54
CONECT      C54    3 N53  C55  C59
CONECT      C55    3 N51  C54  N56
CONECT      N56    2 C55  C57
CONECT      C57    3 N56  N58  H57
CONECT      N58    2 C57  C59
CONECT      C59    3 C54  N58  N60
CONECT      N60    3 C59 H601 H602
CONECT      O61    2 C41  C50
CONECT      OXT    2 C    HXT
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HZ     1 NZ
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
xxCONECT      H37    1 O37
xxCONECT      H38    1 O38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
xxCONECT      H46    1 O46
xxCONECT      H47    1 O47
CONECT      H48    1 C48
CONECT      H49    1 O49
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H57    1 C57
CONECT     H601    1 N60
CONECT     H602    1 N60
CONECT      HXT    1 OXT
END   
HET    LYX            114
HETNAM     LYX N''-(2-COENZYME A)-PROPANOYL-LYSINE
FORMUL      LYX    C30 H52 N9 O19 P3 S1

RESIDUE   LYZ     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   OH   HD
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      OH     2 CD   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    LYZ             25
HETNAM     LYZ 5-HYDROXYLYSINE
FORMUL      LYZ    C6 H14 N2 O3

RESIDUE   LZ0     37
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   C3'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O1'    1 C5'
CONECT      C5'    3 O1'  C4'  H1A
CONECT      C4'    4 C5'  N1' H4'1 H4'2
CONECT      N1'    3 C4'  C1'  N2'
CONECT      C1'    3 N1'  C3'  C2'
CONECT      C3'    4 O1   C1' H3'1 H3'2
CONECT      C2'    3 C1'  N3'  H2'
CONECT      N3'    2 C2'  N2'
CONECT      N2'    2 N1'  N3'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H2'    1 C2'
CONECT      H1A    1 C5'
END   
HET    LZ0             37
HETNAM     LZ0 [1-(2-oxoethyl)-1H-1,2,3-triazol-5-yl]methyl 6-deoxy-al
HETNAM   2 LZ0 pha-L-galactopyranoside
FORMUL      LZ0    C11 H17 N3 O6

RESIDUE   LZ1     15
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   N2   H
CONECT      C9     3 C2   N2   H9
CONECT      N2     2 N    C9
CONECT      H6     1 C6
CONECT      H      1 N
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    LZ1             15
HETNAM     LZ1 1H-indazole
FORMUL      LZ1    C7 H6 N2

RESIDUE   LZ2     24
CONECT      N1     3 S2  H1N1 H1N2
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C15
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   O11  C12
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C5   C9   C14
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    LZ2             24
HETNAM     LZ2 5-hydroxynaphthalene-1-sulfonamide
FORMUL      LZ2    C10 H9 N1 O3 S1

RESIDUE   LZ3     34
CONECT      N1     3 C2   C8   H1
CONECT      C2     3 N1   C3   O11
CONECT      C3     3 C2   C9   N12
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C16  H7
CONECT      C9     3 C3   C4   C16
CONECT      O11    1 C2
CONECT      N12    2 C3   N17
CONECT      N17    3 N12  C16  H17
CONECT      C20    3 C21  C8   H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C8   H24
CONECT      S27    4 C22  O28  O29  N30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      N30    3 S27 H301 H302
CONECT      C8     3 N1   C20  C24
CONECT      C16    3 C7   C9   N17
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    LZ3             34
HETNAM     LZ3 N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
FORMUL      LZ3    C14 H12 N4 O3 S1

RESIDUE   LZ4     27
CONECT      N1     3 S2  H1N1 H1N2
CONECT      S2     4 N1   O3   O4   C5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C18
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   C17
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   C11  N16
CONECT      C11    3 C10  N12  H11
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  CL1  N16
CONECT      CL1    1 C14
CONECT      N16    2 C10  C14
CONECT      C17    3 C8   C18  H17
CONECT      C18    3 C5   C17  H18
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H7     1 C7
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    LZ4             27
HETNAM     LZ4 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
FORMUL      LZ4    C10 H9 Cl1 N4 O2 S1

RESIDUE   LZ5     23
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C10
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C2   C11  N15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    3 C12  N15  H13
CONECT      N15    2 C10  N13
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H12    1 C12
END   
HET    LZ5             23
HETNAM     LZ5 N-phenyl-1H-pyrazole-3-carboxamide
FORMUL      LZ5    C10 H9 N3 O1

RESIDUE   LZ6     73
CONECT      O37    1 C35
CONECT      C35    3 O37  O36  C34
CONECT      O36    2 C35 HO36
CONECT      C34    4 C35  N38  C33  H34
CONECT      N38    3 C34 HN38 HN3A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C33  C30  H32 H32A
CONECT      C30    3 C32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C21 HN29
CONECT      C21    4 N29  C22  C20  H21
CONECT      C22    3 C21  O28  N23
CONECT      O28    1 C22
CONECT      N23    3 C22  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  O27  O26
CONECT      O27    2 C25 HO27
CONECT      O26    1 C25
CONECT      C20    4 C21  S13  H20 H20A
CONECT      S13    2 C20  C12
CONECT      C12    4 S13  C11  H12 H12A
CONECT      C11    4 C12  N7   H11 H11A
CONECT      N7     3 C11  C8   C1
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8  CL10  H9   H9A
CONECT     CL10    1 C9
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C14
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C14    4 C4   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C17 HO19
CONECT     HO36    1 O36
CONECT      H34    1 C34
CONECT     HN38    1 N38
CONECT     HN3A    1 N38
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN29    1 N29
CONECT      H21    1 C21
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO27    1 O27
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO19    1 O19
END   
HET    LZ6             73
HETSYN     LZ6 Chlorambucil-Glutathione Conjugate
HETNAM     LZ6 L-gamma-glutamyl-S-(2-{[4-(3-carboxypropyl)phenyl](2-ch
HETNAM   2 LZ6 loroethyl)amino}ethyl)-L-cysteinylglycine
FORMUL      LZ6    C24 H35 Cl1 N4 O8 S1

RESIDUE   LZ7     30
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   N7   H6
CONECT      N7     3 C6   N9   H7
CONECT      N9     2 N7   C10
CONECT      C10    3 C5   N9   C11
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  F18  C19
CONECT      F18    1 C17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
END   
HET    LZ7             30
HETNAM     LZ7 4-(acetylamino)-N-(4-fluorophenyl)-1H-pyrazole-3-carbox
HETNAM   2 LZ7 amide
FORMUL      LZ7    C12 H11 F1 N4 O2

RESIDUE   LZ8     37
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C26
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C25
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C9   C12  N14
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C25    3 C5   C26  H25
CONECT      C26    3 C2   C25  H26
CONECT      H3     1 C3
CONECT      H26    1 C26
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H11    1 N11
CONECT      H14    1 N14
END   
HET    LZ8             37
HETNAM     LZ8 N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONYL)AMINO]-1H-PYRAZOL
HETNAM   2 LZ8 E-3-CARBOXAMIDE
FORMUL      LZ8    C17 H13 F1 N4 O2

RESIDUE   LZ9     37
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C26
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C25
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C9   C12  N14
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  F24
CONECT      F24    1 C23
CONECT      C25    3 C5   C26  H25
CONECT      C26    3 C2   C25  H26
CONECT      H3     1 C3
CONECT      H26    1 C26
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H11    1 N11
CONECT      H14    1 N14
END   
HET    LZ9             37
HETNAM     LZ9 {[(2,6-difluorophenyl)carbonyl]amino}-N-(4-fluorophenyl
HETNAM   2 LZ9 )-1H-pyrazole-3-carboxamide
FORMUL      LZ9    C17 H11 F3 N4 O2

RESIDUE   LZA     42
CONECT      C26    4 C25  N24 H261 H262
CONECT      C25    4 C26  C5  H251 H252
CONECT      C5     4 C25  N6   C4   H5
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C9   C12  N14
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  F24
CONECT      F24    1 C23
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      N24    3 C26  C3   H24
CONECT      C3     4 C4   N24 H3C1 H3C2
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 N24
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    LZA             42
HETNAM     LZA {[(2,6-difluorophenyl)carbonyl]amino}-N-piperidin-4-yl-
HETNAM   2 LZA 1H-pyrazole-3-carboxamide
FORMUL      LZA    C16 H17 F2 N5 O2

RESIDUE   LZB     26
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   N16
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  N9
CONECT      CL8    1 C7
CONECT      N9     2 C7   C10
CONECT      C10    3 N9   C11  N16
CONECT      C11    3 C10  C12  C14
CONECT      C12    2 C11  N13
CONECT      N13    1 C12
CONECT      C14    3 C11  N15  H14
CONECT      N15    2 C14  N16
CONECT      N16    3 C5   C10  N15
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H14    1 C14
END   
HET    LZB             26
HETNAM     LZB 5-chloro-7-[(1-methylethyl)amino]pyrazolo[1,5-a]pyrimid
HETNAM   2 LZB ine-3-carbonitrile
FORMUL      LZB    C10 H10 Cl1 N5

RESIDUE   LZC     46
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   N4   H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   N23
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   N16
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C10  C15  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13  C14  H12
CONECT      N13    3 C12 H131 H132
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C9   C14 H151 H152
CONECT      N16    2 C7   C17
CONECT      C17    3 N16  C18  N23
CONECT      C18    3 C17  C19  C21
CONECT      C19    2 C18  N20
CONECT      N20    1 C19
CONECT      C21    3 C18  N22  H21
CONECT      N22    2 C21  N23
CONECT      N23    3 C5   C17  N22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H21    1 C21
END   
HET    LZC             46
HETNAM     LZC 5-[(4-AMINOCYCLOHEXYL)AMINO]-7-(PROPAN-2-YLAMINO)PYRAZO
HETNAM   2 LZC LO[1,5-A]PYRIMIDINE-3-CARBONITRILE
FORMUL      LZC    C16 H23 N7

RESIDUE   LZD     42
CONECT      C2     4 C3   N26 H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   N6   C25  H5
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C9   C12  N14
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  F19  C20
CONECT      F19    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  F24
CONECT      F24    1 C23
CONECT      C25    4 C5   N26 H251 H252
CONECT      N26    3 C2   C25  H26
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H26    1 N26
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H11    1 N11
CONECT      H14    1 N14
END   
HET    LZD             42
HETNAM     LZD 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperid
HETNAM   2 LZD in-3-yl]-1H-pyrazole-3-carboxamide
FORMUL      LZD    C16 H17 F2 N5 O2

RESIDUE   LZE     42
CONECT      C26    4 C25  N24 H261 H262
CONECT      C25    4 C26  C5  H251 H252
CONECT      C5     4 C25  N6   C4   H5
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   N10  C13
CONECT      N10    2 C9   N11
CONECT      N11    3 N10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C9   C12  N14
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C23
CONECT      C18    3 C17  C20  CL7
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  CL1
CONECT      C4     4 C5   C3  H4C1 H4C2
CONECT      N24    3 C26  C3   H24
CONECT      C3     4 C4   N24 H3C1 H3C2
CONECT      CL1    1 C23
CONECT      CL7    1 C18
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 N24
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    LZE             42
HETNAM     LZE 4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-y
HETNAM   2 LZE l-1H-pyrazole-3-carboxamide
FORMUL      LZE    C16 H17 Cl2 N5 O2

RESIDUE   LZF     56
CONECT      F32    1 C17
CONECT      C17    3 F32  C11  C16
CONECT      C11    3 C17  C9   H11
CONECT      C9     3 C11  N1   C26
CONECT      N1     3 C9   C21  C8
CONECT      C21    3 N1   C29  H21
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C23    3 C30  C8   H23
CONECT      C8     3 N1   C23  O25
CONECT      O25    1 C8
CONECT      C26    3 C9   C28  H26
CONECT      C28    3 C26  C16  H28
CONECT      C16    3 C17  C28  N15
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O27  C22
CONECT      O27    1 C14
CONECT      C22    4 C14  N4  H221 H222
CONECT      N4     3 C22  C20  C18
CONECT      C20    4 N4   C13 H201 H202
CONECT      C13    4 C20  O33  C6   H13
CONECT      O33    2 C13  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C18    4 N4   C6  H181 H182
CONECT      C6     4 C13  C18  N7   H6
CONECT      N7     3 C6   C5   H7
CONECT      C5     3 N7   O24  C2
CONECT      O24    1 C5
CONECT      C2     3 C5   C12  S3
CONECT      C12    3 C2   C19  H12
CONECT      C19    3 C12  C10  H19
CONECT      S3     2 C2   C10
CONECT      C10    3 C19  S3   CL1
CONECT      CL1    1 C10
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H15    1 N15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H7     1 N7
CONECT      H12    1 C12
CONECT      H19    1 C19
END   
HET    LZF             56
HETNAM     LZF 5-chloro-N-[(3S,4S)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2
HETNAM   2 LZF H)-yl)phenyl]amino}-2-oxoethyl)-4-methoxypyrrolidin-3-y
HETNAM   3 LZF l]thiophene-2-carboxamide
FORMUL      LZF    C23 H22 Cl1 F1 N4 O4 S1

RESIDUE   LZG     52
CONECT      CL1    1 C10
CONECT      C10    3 CL1  C19  S3
CONECT      C19    3 C10  C13  H19
CONECT      C13    3 C19  C2   H13
CONECT      S3     2 C10  C2
CONECT      C2     3 C13  S3   C5
CONECT      C5     3 C2   O24  N7
CONECT      O24    1 C5
CONECT      N7     3 C5   C6   H7
CONECT      C6     4 N7   C12  C18  H6
CONECT      C12    4 C6   F32  C20  H12
CONECT      F32    1 C12
CONECT      C20    4 C12  N4  H201 H202
CONECT      C18    4 C6   N4  H181 H182
CONECT      N4     3 C20  C18  C22
CONECT      C22    4 N4   C14 H221 H222
CONECT      C14    3 C22  O27  N15
CONECT      O27    1 C14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C28
CONECT      C17    3 C16  F33  C11
CONECT      F33    1 C17
CONECT      C28    3 C16  C26  H28
CONECT      C26    3 C28  C9   H26
CONECT      C9     3 C26  C11  N1
CONECT      C11    3 C17  C9   H11
CONECT      N1     3 C9   C8   C21
CONECT      C8     3 N1   O25  C23
CONECT      O25    1 C8
CONECT      C23    3 C8   C30  H23
CONECT      C30    3 C23  C29  H30
CONECT      C29    3 C30  C21  H29
CONECT      C21    3 N1   C29  H21
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H7     1 N7
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H15    1 N15
CONECT      H28    1 C28
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H30    1 C30
CONECT      H29    1 C29
END   
HET    LZG             52
HETNAM     LZG 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3S,4S)-4-FLUORO-
HETNAM   2 LZG  1-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYLCARBAMOYL
HETNAM   3 LZG ]-METHYL}-PYRROLIDIN-3-YL)-AMIDE
FORMUL      LZG    C22 H19 Cl1 F2 N4 O3 S1

RESIDUE   LZH     56
CONECT      F32    1 C17
CONECT      C17    3 F32  C11  C16
CONECT      C11    3 C17  C9   H11
CONECT      C9     3 C11  N1   C26
CONECT      N1     3 C9   C21  C8
CONECT      C21    3 N1   C29  H21
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C29  C23  H30
CONECT      C23    3 C30  C8   H23
CONECT      C8     3 N1   C23  O25
CONECT      O25    1 C8
CONECT      C26    3 C9   C28  H26
CONECT      C28    3 C26  C16  H28
CONECT      C16    3 C17  C28  N15
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O27  C22
CONECT      C13    4 C24  C20  N7   H13
CONECT      O27    1 C14
CONECT      C24    4 C13  C15 H241 H242
CONECT      C22    4 C14  N4  H221 H222
CONECT      N4     3 C22  C20  C15
CONECT      C20    4 C13  N4  H201 H202
CONECT      O33    2 C34  H33
CONECT      C34    4 O33  C15 H341 H342
CONECT      N7     3 C13  C5   H7
CONECT      C5     3 N7   O24  C2
CONECT      O24    1 C5
CONECT      C2     3 C5   C12  S3
CONECT      C12    3 C2   C19  H12
CONECT      C19    3 C12  C10  H19
CONECT      S3     2 C2   C10
CONECT      C10    3 C19  S3   CL1
CONECT      CL1    1 C10
CONECT      C15    4 C24  N4   C34  HA
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H21    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H15    1 N15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H13    1 C13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H7     1 N7
CONECT      HA     1 C15
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H12    1 C12
CONECT      H19    1 C19
END   
HET    LZH             56
HETNAM     LZH 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID ((3R,5S)-1-{[2-FLU
HETNAM   2 LZH ORO-4-(2-OXO-PYRIDIN-1-YL)-PHENYLCARBAMOYL]-METHYL}-5-H
HETNAM   3 LZH YDROXYMETHYL-PYRROLIDIN-3-YL)-AMIDE
FORMUL      LZH    C23 H22 Cl1 F1 N4 O4 S1

RESIDUE   LZI     66
CONECT      O30    1 C7
CONECT      C7     3 O30  C28  N2
CONECT      C28    3 C7   C36  H28
CONECT      C36    3 C28  C35  H36
CONECT      C35    3 C36  C24  H35
CONECT      C24    3 C35  N2   H24
CONECT      N2     3 C7   C24  C8
CONECT      C8     3 N2   C11  C31
CONECT      C11    3 C8   C19  H11
CONECT      C19    3 C11  F39  C18
CONECT      F39    1 C19
CONECT      C31    3 C8   C34  H31
CONECT      C34    3 C31  C18  H34
CONECT      C18    3 C19  C34  N15
CONECT      N15    3 C18  C12  H15
CONECT      C12    3 N15  O33  C16
CONECT      O33    1 C12
CONECT      C16    4 C12  N1  H161 H162
CONECT      N1     3 C16  C5   C21
CONECT      C5     4 N1   C10  C20  H5
CONECT      C10    3 C5   N23  O32
CONECT      N23    3 C10  C37  H23
CONECT      O32    1 C10
CONECT      C21    4 N1   C17 H211 H212
CONECT      C17    4 C21  C20  N13  H17
CONECT      C20    4 C5   C17 H201 H202
CONECT      N13    3 C17  C6   H13
CONECT      C6     3 N13  O29  C3
CONECT      O29    1 C6
CONECT      C3     3 C6   C14  S4
CONECT      C14    3 C3   C22  H14
CONECT      C22    3 C14  C9   H22
CONECT      C9     3 C22  S4   CL3
CONECT      S4     2 C3   C9
CONECT      CL3    1 C9
CONECT      C37    4 N23  C25 H371 H372
CONECT      C25    4 C37  C27  C26  H25
CONECT      C27    4 C25  C26 H271 H272
CONECT      C26    4 C25  C27 H261 H262
CONECT      H28    1 C28
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H5     1 C5
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 N23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H17    1 C17
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    LZI             66
HETNAM     LZI (4R)-4-{[(5-chlorothiophen-2-yl)carbonyl]amino}-N-(cycl
HETNAM   2 LZI opropylmethyl)-1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl
HETNAM   3 LZI )phenyl]amino}-2-oxoethyl)-L-prolinamide
FORMUL      LZI    C27 H27 Cl1 F1 N5 O4 S1

RESIDUE   LZJ     29
CONECT      BR2    1 C18
CONECT      C18    3 BR2  C17  C12
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  BR1  C12
CONECT      BR1    1 C14
CONECT      C12    3 C18  C14  C9
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C8     3 C9   N13  N7
CONECT      N13    3 C8  H131 H132
CONECT      N7     2 C8   C4
CONECT      C4     3 C5   N7   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N11
CONECT      N11    3 C2  H111 H112
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    LZJ             29
HETNAM     LZJ 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamin
HETNAM   2 LZJ e
FORMUL      LZJ    C13 H9 Br2 N5

RESIDUE   LZK     37
CONECT      N20    3 C19 H201 H202
CONECT      C19    3 N20  N17  N18
CONECT      N17    2 C19  C15
CONECT      N18    2 C19  C16
CONECT      C16    3 N18  C11  H16
CONECT      C11    3 C16  C15  C5
CONECT      C15    3 N17  C11  N12
CONECT      N12    2 C15  C6
CONECT      C6     3 N12  N13  C2
CONECT      N13    3 C6  H131 H132
CONECT      C5     3 C11  C2   H5
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   O1   C9
CONECT      O1     2 C4   C45
CONECT      C45    4 O1  H451 H452 H453
CONECT      C3     3 C1   O7   C7
CONECT      O7     2 C3   C43
CONECT      C43    4 O7  H431 H432 H433
CONECT      C7     3 C3   C14  H7
CONECT      C14    3 C7   C9   H14
CONECT      C9     3 C4   C14  H9
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H16    1 C16
CONECT      H5     1 C5
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H9     1 C9
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H7     1 C7
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H14    1 C14
END   
HET    LZK             37
HETNAM     LZK 6-(2,6-DIMETHOXYPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,7-DIAM
HETNAM   2 LZK INE
FORMUL      LZK    C15 H15 N5 O2

RESIDUE   LZL     37
CONECT      N22    3 C21 H221 H222
CONECT      C21    3 N22  N20  N18
CONECT      N20    2 C21  C15
CONECT      C15    3 N20  C9   H15
CONECT      C9     3 C15  C4   C12
CONECT      C4     3 C9   C1   H4
CONECT      N18    2 C21  C12
CONECT      C12    3 C9   N18  N6
CONECT      N6     2 C12  C2
CONECT      C2     3 N6   N5   C1
CONECT      N5     3 C2   C11  C10
CONECT      C11    4 N5   C17 H111 H112
CONECT      C17    3 C11  C16  H17
CONECT      C16    3 C17  C10  H16
CONECT      C10    4 N5   C16 H101 H102
CONECT      C1     3 C4   C2   C3
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C14  H8
CONECT      C14    3 C8   C19  H14
CONECT      C19    3 C14  C13  H19
CONECT      C13    3 C19  C7   H13
CONECT      C7     3 C3   C13  H7
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H13    1 C13
END   
HET    LZL             37
HETNAM     LZL 7-(2,5-dihydropyrrol-1-yl)-6-phenyl-pyrido[6,5-d]pyrimi
HETNAM   2 LZL din-2-amine
FORMUL      LZL    C17 H15 N5

RESIDUE   LZM     15
CONECT      N1     1 C2
CONECT      C2     2 N1   C3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 N5   C7   C11
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 C3   N6   N10
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    LZM             15
HETNAM     LZM PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBONITRILE
FORMUL      LZM    C7 H4 N4

RESIDUE   LZP     82
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   O1   H7   H7A
CONECT      C8     3 C9   C13  O1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  C15  O2
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  N1   O4
CONECT      C18    4 C19  N1   H18 H18A
CONECT      C19    4 C18  N2   H19 H19A
CONECT      C20    4 C21  N2   H20 H20A
CONECT      C21    4 C20  N1   H21 H21A
CONECT      N1     3 C17  C18  C21
CONECT      N2     3 C19  C20  C22
CONECT      O1     2 C7   C8
CONECT      O2     1 C14
CONECT      O3     1 C16
CONECT      O4     1 C17
CONECT      C22    3 N2   C23  O5
CONECT      C23    3 C22  C24  O6
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    3 C24  C27  O7
CONECT      C26    3 C27  C31  H26
CONECT      C27    3 C25  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  O8
CONECT      C32    4 C34  O8   H32 H32A
CONECT      C33    3 C34  C38  H33
CONECT      C34    3 C32  C33  C35
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      O5     1 C22
CONECT      O6     1 C23
CONECT      O7     1 C25
CONECT      O8     2 C31  C32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    LZP             82
HETNAM     LZP 4,4'-piperazine-1,4-diylbis{1-[3-(benzyloxy)phenyl]-4-o
HETNAM   2 LZP xobutane-1,3-dione}
FORMUL      LZP    C38 H34 N2 O8

RESIDUE   LZQ     50
CONECT      C01    3 C02  C06  H01
CONECT      C07    3 O02  C06  C08
CONECT      C09    3 C10  O10  C08
CONECT      C10    3 C09  O01  O11
CONECT      C13    3 C14  C18  C11
CONECT      C19    3 C20  C24  C12
CONECT      N01    3 C04  C11  C12
CONECT      O01    1 C10
CONECT      C02    3 C01  C03  H02
CONECT      C14    3 C13  C15  H14
CONECT      C20    3 C19  C21  H20
CONECT      O02    1 C07
CONECT      O10    1 C09
CONECT      O11    2 C10 HO11
CONECT      C03    3 C02  C04  H03
CONECT      C15    3 C14  C16  H15
CONECT      C21    3 C20  C22  H21
CONECT      C04    3 N01  C03  C05
CONECT      C16    3 C15  C17  H16
CONECT      C22    3 C21  C23  H22
CONECT      C05    3 C04  C06  H05
CONECT      C17    3 C16  C18  H17
CONECT      C23    3 C22  C24  H23
CONECT      C06    3 C01  C07  C05
CONECT      C18    3 C13  C17  H18
CONECT      C24    3 C19  C23  H24
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C11    4 C13  N01  H11 H11A
CONECT      C12    4 C19  N01  H12 H12A
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     HO11    1 O11
CONECT      H03    1 C03
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H05    1 C05
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    LZQ             50
HETNAM     LZQ 4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
FORMUL      LZQ    C24 H21 N1 O4

RESIDUE   LZR     59
CONECT      O29    1 C26
CONECT      C26    3 O29  N28  C22
CONECT      N28    3 C26  C30  C27
CONECT      C30    4 N28  C31 H301 H302
CONECT      C31    4 C30  C32  C33  H31
CONECT      C32    4 C31  C33  H32  H34
CONECT      C33    4 C31  C32  H33  H35
CONECT      C27    3 N28  C23  H27
CONECT      C23    3 C27  C19  H23
CONECT      C19    3 C23  C22  C15
CONECT      C22    3 C26  C19  C20
CONECT      C20    4 C22  C16 H201 H202
CONECT      C15    4 C19  N12 H151 H152
CONECT      N12    3 C15  C16  C7
CONECT      C16    4 C20  N12 H161 H162
CONECT      C7     3 N12  N3   N10
CONECT      N3     2 C7   C1
CONECT      C1     3 N3   C2   C4
CONECT      C2     3 C1   C5   C6
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   O11  N10
CONECT      O11    1 C6
CONECT      N10    3 C7   C6   H10
CONECT      C4     3 C1   C8   H4
CONECT      C8     3 C4   O13  C9
CONECT      O13    2 C8   C17
CONECT      C17    4 O13 H171 H172 H173
CONECT      C9     3 C5   C8   O14
CONECT      O14    2 C9   C18
CONECT      C18    4 O14  C21 H181 H182
CONECT      C21    4 C18  C24  C25  H21
CONECT      C24    3 C21  C25  H24
CONECT      C25    3 C21  C24  H25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H23    1 C23
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H10    1 N10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H34    1 C32
CONECT      H35    1 C33
END   
HET    LZR             59
HETNAM     LZR 6-(CYCLOPROP-2-EN-1-YLMETHOXY)-2-[6-(CYCLOPROPYLMETHYL)
HETNAM   2 LZR -5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]-7-
HETNAM   3 LZR METHOXYQUINAZOLIN-4(3H)-ONE
FORMUL      LZR    C25 H26 N4 O4

RESIDUE   LZS     73
CONECT      F85    1 C83
CONECT      C83    4 F85  F81  F83  C16
CONECT      F81    1 C83
CONECT      F83    1 C83
CONECT      C16    4 C83  S12 H161 H162
CONECT      S12    4 C16  O18  O17  N8
CONECT      O18    1 S12
CONECT      O17    1 S12
CONECT      N8     3 S12  C3   H8
CONECT      C3     3 N8   C1   N7
CONECT      C1     3 C3   C2   C4
CONECT      C2     3 C1   C6   N5
CONECT      C6     3 C2   C11  H6
CONECT      C11    3 C6   O15  C9
CONECT      O15    2 C11  C22
CONECT      C22    4 O15 H221 H222 H223
CONECT      C9     3 C11  O13  C4
CONECT      O13    2 C9   C19
CONECT      C19    4 O13  C23 H191 H192
CONECT      C23    4 C19  C27  C26  H23
CONECT      C27    4 C23  C26 H271 H272
CONECT      C26    4 C23  C27 H261 H262
CONECT      C4     3 C1   C9   H4
CONECT      N5     2 C2   C10
CONECT      C10    3 N5   N7   N14
CONECT      N7     2 C3   C10
CONECT      N14    3 C10  C20  C21
CONECT      C20    4 N14  C24 H201 H202
CONECT      C24    3 C20  C29  C28
CONECT      C29    3 C24  C31  H29
CONECT      C31    3 C29  N32  H31
CONECT      N32    3 C31  C34  C30
CONECT      C34    4 N32  C35 H341 H342
CONECT      C35    4 C34  C37  C36  H35
CONECT      C37    4 C35 H371 H372 H373
CONECT      C36    4 C35 H361 H362 H363
CONECT      C30    3 N32  O33  C28
CONECT      O33    1 C30
CONECT      C28    3 C24  C30  C25
CONECT      C25    4 C28  C21 H251 H252
CONECT      C21    4 N14  C25 H211 H212
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H8     1 N8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    LZS             73
HETNAM     LZS N-{6-(CYCLOPROPYLMETHOXY)-7-METHOXY-2-[6-(2-METHYLPROPY
HETNAM   2 LZS L)-5-OXO-3,4,5,6-TETRAHYDRO-2,6-NAPHTHYRIDIN-2(1H)-YL]Q
HETNAM   3 LZS UINAZOLIN-4-YL}-2,2,2-TRIFLUOROETHANESULFONAMIDE
FORMUL      LZS    C27 H32 F3 N5 O5 S1

RESIDUE   LZT     82
CONECT      C1     3 C2   C8   C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C6
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   H5   H5A  H5B
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   C9
CONECT      C9     3 C8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C1   C11  C13  H12
CONECT      C13    4 C12  C42  H13 H13A
CONECT      C14    4 C15  H14 H14A H14B
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C18  N22  H21 H21A
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  N27  H25
CONECT      C26    4 C25  C28  H26 H26A
CONECT      N27    3 C25  C29 HN27
CONECT      C28    4 C26  C36  H28 H28A
CONECT      C29    3 N27  O30  C31
CONECT      O30    1 C29
CONECT      C31    4 C29  N32  C33  H31
CONECT      N32    3 C31  C42 HN32
CONECT      C33    4 C31  O34  C35  H33
CONECT      O34    2 C33 HO34
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    3 C28  C37  C38
CONECT      C37    3 C36  C39  H37
CONECT      C38    3 C36  C41  H38
CONECT      C39    3 C37  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C38  C40  H41
CONECT      C42    3 C13  N32  O43
CONECT      O43    1 C42
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     HO34    1 O34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
END   
HET    LZT             82
HETNAM     LZT N~2~-{[(1S)-6-methoxy-3-oxo-2,3-dihydro-1H-inden-1-yl]a
HETNAM   2 LZT cetyl}-N-{(1S)-1-[(4-methylbenzyl)carbamoyl]-3-phenylpr
HETNAM   3 LZT opyl}-L-threoninamide
FORMUL      LZT    C34 H39 N3 O6

RESIDUE   LZU     51
CONECT      CAA    4 NAV  H1   H2   H3
CONECT      CAB    4 SAX  H4   H5   H6
CONECT      CAC    3 CAD  CAH  H7
CONECT      CAD    3 CAC  CAI  H8
CONECT      CAE    4 CAF  CAG  H9   H10
CONECT      CAF    4 CAE  CAM  H11  H12
CONECT      CAG    4 CAE  CAP  H13  H14
CONECT      CAH    3 CAC  CAR  H15
CONECT      CAI    3 CAD  CAT  H16
CONECT      CAJ    3 CAK  CAQ  H17
CONECT      CAK    3 CAJ  CAU  H18
CONECT      CAL    4 CAN  CAP  H19  H20
CONECT      CAM    4 CAF  NAV  H21  H22
CONECT      CAN    4 CAL  NAW  H23  H24
CONECT      CAO    3 CAQ  CAS  H25
CONECT      CAP    4 CAG  CAL  NAV  H26
CONECT      CAQ    3 CAJ  CAO  SAX
CONECT      CAR    3 CAH  CAT  NAW
CONECT      CAS    3 CAO  CAU  NAW
CONECT      CAT    3 CAI  CAR  SAY
CONECT      CAU    3 CAK  CAS  SAY
CONECT      NAV    3 CAA  CAM  CAP
CONECT      NAW    3 CAN  CAR  CAS
CONECT      SAX    2 CAB  CAQ
CONECT      SAY    2 CAT  CAU
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAD
CONECT      H9     1 CAE
CONECT      H10    1 CAE
CONECT      H11    1 CAF
CONECT      H12    1 CAF
CONECT      H13    1 CAG
CONECT      H14    1 CAG
CONECT      H15    1 CAH
CONECT      H16    1 CAI
CONECT      H17    1 CAJ
CONECT      H18    1 CAK
CONECT      H19    1 CAL
CONECT      H20    1 CAL
CONECT      H21    1 CAM
CONECT      H22    1 CAM
CONECT      H23    1 CAN
CONECT      H24    1 CAN
CONECT      H25    1 CAO
CONECT      H26    1 CAP
END   
HET    LZU             51
HETSYN     LZU Thioridazine
HETNAM     LZU 10-{2-[(2S)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf
HETNAM   2 LZU anyl)-10H-phenothiazine
FORMUL      LZU    C21 H26 N2 S2

RESIDUE   M01     33
CONECT      N1     2 C2   C7
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C7   N7
CONECT      C7     3 N1   C5   N6
CONECT      C9     4 C10  N10 H9C1 H9C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      C10    4 C9   C15  C11  H10
CONECT      C15    4 C10  C14 H151 H152
CONECT      C14    4 C15  N6  H141 H142
CONECT      C12    4 C11  N6  H121 H122
CONECT      N10    3 C9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      N6     3 C7   C14  C12
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    M01             33
HETNAM     M01 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine
FORMUL      M01    C11 H16 N6

RESIDUE   M02     30
CONECT      CAK    4 CAM  CAP HAK1 HAK2
CONECT      CAM    4 CAK  CAO  N10  HAM
CONECT      CAP    4 CAK  N6  HAP1 HAP2
CONECT      CAO    4 CAM  C7  HAO1 HAO2
CONECT      C7     4 CAO  N6  H7C1 H7C2
CONECT      N6     3 CAP  C7   C6
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C8   H9
CONECT      C8     3 N7   N9   H8
CONECT      N10    3 CAM H101 H102
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HAM    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H8     1 C8
END   
HET    M02             30
HETNAM     M02 1-(9H-purin-6-yl)piperidin-4-amine
FORMUL      M02    C10 H14 N6

RESIDUE   M03     44
CONECT      N1     3 C2   C8   C16
CONECT      C2     4 N1   C3  H2C1  HA2
CONECT      C3     4 C2   C4   HA1  HB2
CONECT      C4     4 C3   C5   C7   C9
CONECT      C5     4 C4   N6   HB1  HC2
CONECT      N6     3 C5   HC1  HD2
CONECT      C7     4 C4   C8  H7C1 H7C2
CONECT      C8     4 N1   C7  H8C1 H8C2
CONECT      C9     3 C4   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 N1   N17  C24
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C24
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C20  C23
CONECT     H2C1    1 C2
CONECT      HA2    1 C2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      HA1    1 C3
CONECT      HB2    1 C3
CONECT      HB1    1 C5
CONECT      HC2    1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HC1    1 N6
CONECT      HD2    1 N6
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    M03             44
HETNAM     M03 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y
HETNAM   2 M03 l)piperidin-4-yl]methanamine
FORMUL      M03    C18 H20 Cl1 N5

RESIDUE   M04     47
CONECT      N1     3 C2   C8   C16
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C5     4 N6   C4  H5C1 H5C2
CONECT      N6     3 C5  H6N1 H6N2
CONECT      C7     4 C8   C4  H7C1 H7C2
CONECT      C8     4 N1   C7  H8C1 H8C2
CONECT      C9     3 C10  C15  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 N1   N17  C24
CONECT      N17    2 C16  C18
CONECT      C13    4 C9   C4  H131 H132
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C24
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C20  C23
CONECT      C4     4 C3   C5   C7   C13
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    M04             47
HETNAM     M04 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-y
HETNAM   2 M04 l)piperidin-4-yl]methanamine
FORMUL      M04    C19 H22 Cl1 N5

RESIDUE   M05     45
CONECT      N1     3 C8   C2   C16
CONECT      C8     4 N1   C3  H8C1 H8C2
CONECT      C4     4 C5   C9  H4C1 H4C2
CONECT      C5     4 C4   N6   C3   C17
CONECT      N6     4 C5  H6N1 H6N2  H4
CONECT      C2     4 N1   C17 H2C1 H2C2
CONECT      C9     3 C4   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  CL1  C14
CONECT      CL1    1 C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 N1   N17  C24
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N21  C24
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C3     4 C8   C5  H3C1 H3C2
CONECT      C17    4 C5   C2  H171 H172
CONECT      C24    3 C16  C20  C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H4     1 N6
END   
HET    M05             45
HETNAM     M05 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)p
HETNAM   2 M05 iperidin-4-aminium
FORMUL      M05    C18 H21 Cl1 N5 1+

RESIDUE   M06     42
CONECT      C      3 C1   C4   C6
CONECT      N      3 C2   C3   C22
CONECT      O      2 C4   C5
CONECT      CL     1 C10
CONECT      C1     3 C    C2   H1
CONECT      C2     3 N    C1   H2
CONECT      C3     3 N    C4   O12
CONECT      C4     3 C    O    C3
CONECT      C5     3 O    C7   C11
CONECT      C6     4 C    H16  H26  H36
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 CL   C9   C11
CONECT      C11    3 C5   C10  H11
CONECT      O12    1 C3
CONECT      C13    3 N14  C17  C22
CONECT      N14    3 C13  N15 HN14
CONECT      N15    2 N14  C16
CONECT      C16    3 N15  C17  N18
CONECT      C17    3 C13  C16  C21
CONECT      N18    2 C16  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C17  C20  H21
CONECT      C22    4 N    C13 H122 H222
CONECT      C23    2 C8   N24
CONECT      N24    1 C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H36    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H122    1 C22
CONECT     H222    1 C22
END   
HET    M06             42
HETNAM     M06 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridi
HETNAM   2 M06 n-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile
FORMUL      M06    C20 H14 Cl1 N5 O2

RESIDUE   M07     42
CONECT      C15    4 O8  H151 H152 H153
CONECT      O8     2 C15  C12
CONECT      C12    3 O8   C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   C7   N1
CONECT      C7     4 C8   C1   H71  H72
CONECT      N1     2 C8   O7
CONECT      O7     2 N1   C1
CONECT      C1     4 C7   O7   O5   C2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    M07             42
HETSYN     M07 (1R)-3'-(4-METHOXYPHENYL)-SPIRO[1,5-ANHYDRO-D-GLUCITOL-
HETSYN   2 M07 1,5'-ISOXAZOLINE]
HETNAM     M07 (5R,7R,8S,9S,10R)-7-(HYDROXYMETHYL)-3-(4-METHOXYPHENYL)
HETNAM   2 M07 -1,6-DIOXA-2-AZASPIRO[4.5]DEC-2-ENE-8,9,10-TRIOL
FORMUL      M07    C15 H19 N1 O7

RESIDUE   M08     38
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   C7   N1
CONECT      C7     4 C8   C1   H71  H72
CONECT      N1     2 C8   O7
CONECT      O7     2 N1   C1
CONECT      C1     4 C7   O7   O5   C2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    M08             38
HETSYN     M08 (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazo
HETSYN   2 M08 line]
HETNAM     M08 (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-
HETNAM   2 M08 2-azaspiro[4.5]dec-2-ene-8,9,10-triol
FORMUL      M08    C14 H17 N1 O6

RESIDUE   M09     42
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N2   C13
CONECT      N2     3 C12  O9   O8
CONECT      O9     1 N2
CONECT      O8     1 N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 C9   C7   N1   H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      N1     3 C8   O7   HN1
CONECT      O7     2 N1   C1
CONECT      C1     4 C7   O7   O5   C2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    M09             42
HETSYN     M09 (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,
HETSYN   2 M09 5'-isoxazoline]
HETNAM     M09 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl
HETNAM   2 M09 )-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
FORMUL      M09    C14 H18 N2 O8

RESIDUE   M0E    215
CONECT      ODF    2 CDG  C31
CONECT      CDG    4 ODF  CDH  CDK  HDG
CONECT      CDH    3 CDG  ODI  ODJ
CONECT      ODI    1 CDH
CONECT      ODJ    2 CDH HODJ
CONECT      CDK    4 CDG  OBF HDK1 HDK2
CONECT      OBF    2 CDK  PBI
CONECT      PBI    4 OBF  OBB  OAZ  OBG
CONECT      OBB    2 PBI HOBB
CONECT      OAZ    1 PBI
CONECT      OBG    2 PBI  CAX
CONECT      CAX    4 OBG  OBE  CAR  HAX
CONECT      OBE    2 CAX  CAQ
CONECT      CAQ    4 OBE  CAW  CAO  HAQ
CONECT      CAW    3 CAQ  OBD  NAU
CONECT      OBD    1 CAW
CONECT      NAU    3 CAW HAU1 HAU2
CONECT      CAO    4 CAQ  OBA  CAS  CAP
CONECT      OBA    2 CAO HOBA
CONECT      CAS    4 CAO HAS1 HAS2 HAS3
CONECT      CAP    4 CAO  OBH  CAR  HAP
CONECT      OBH    2 CAP  CAV
CONECT      CAV    3 OBH  OBC  NAT
CONECT      OBC    1 CAV
CONECT      NAT    3 CAV HAT1 HAT2
CONECT      CAR    4 CAX  CAP  O1   HAR
CONECT      O1     2 CAR  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      N2     3 C2   CAG  HN2
CONECT      CAG    3 N2   CAH  OAN
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      OAN    1 CAG
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   CBJ
CONECT      CBJ    4 O6   OBS  CBK  HBJ
CONECT      OBS    2 CBJ  CBN
CONECT      CBN    4 OBS  CBO  CBM  HBN
CONECT      CBO    4 CBN  OBT HBO1 HBO2
CONECT      OBT    2 CBO HOBT
CONECT      CBM    4 CBN  OBR  CBL  HBM
CONECT      OBR    2 CBM HOBR
CONECT      CBL    4 CBM  OBQ  CBK  HBL
CONECT      OBQ    2 CBL HOBQ
CONECT      CBK    4 CBJ  CBL  OBP  HBK
CONECT      OBP    2 CBK HOBP
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   CBU
CONECT      CBU    4 O4   CBV  OCF  HBU
CONECT      CBV    4 CBU  CBW  NCC  HBV
CONECT      CBW    4 CBV  OCD  CBX  HBW
CONECT      OCD    2 CBW HOCD
CONECT      NCC    3 CBV  CCA HNCC
CONECT      CCA    3 NCC  CCB  OCG
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT      OCG    1 CCA
CONECT      OCF    2 CBU  CBY
CONECT      CBY    4 OCF  CBZ  CBX  HBY
CONECT      CBZ    4 CBY HBZ1 HBZ2 HBZ3
CONECT      CBX    4 CBW  CBY  OCE  HBX
CONECT      OCE    2 CBX  CCH
CONECT      CCH    4 OCE  OCP  CCI  HCH
CONECT      OCP    2 CCH  CCL
CONECT      CCI    4 CCH  OCN  CCJ  HCI
CONECT      OCN    2 CCI HOCN
CONECT      CCJ    4 CCI  OCO  CCK  HCJ
CONECT      OCO    2 CCJ HOCO
CONECT      CCK    4 CCJ  OCR  CCL  HCK
CONECT      OCR    2 CCK HOCR
CONECT      CCL    4 OCP  CCK  CCM  HCL
CONECT      CCM    3 CCL  OCQ  NCS
CONECT      OCQ    1 CCM
CONECT      NCS    3 CCM  CCT HNCS
CONECT      CCT    3 NCS  CCU  CCY
CONECT      CCU    3 CCT  OCV  CCW
CONECT      OCV    1 CCU
CONECT      CCW    3 CCU  CCX  HCW
CONECT      CCX    3 CCW  CCY  HCX
CONECT      CCY    3 CCT  CCX  OCZ
CONECT      OCZ    2 CCY HOCZ
CONECT      C31    4 ODF  C32  H11  H21
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33  H41  H42  H43
CONECT      C35    4 C33  C36  H51  H52
CONECT      C36    4 C35  C7  H361 H362
CONECT      C7     3 C36  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C11  C12
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14 H151 H152
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      HDG    1 CDG
CONECT     HODJ    1 ODJ
CONECT     HDK1    1 CDK
CONECT     HDK2    1 CDK
xxCONECT     HOBB    1 OBB
CONECT      HAX    1 CAX
CONECT      HAQ    1 CAQ
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT     HOBA    1 OBA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
CONECT      HAP    1 CAP
CONECT     HAT1    1 NAT
CONECT     HAT2    1 NAT
CONECT      HAR    1 CAR
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HBJ    1 CBJ
CONECT      HBN    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HOBT    1 OBT
CONECT      HBM    1 CBM
CONECT     HOBR    1 OBR
CONECT      HBL    1 CBL
CONECT     HOBQ    1 OBQ
CONECT      HBK    1 CBK
CONECT     HOBP    1 OBP
CONECT      H4     1 C4
CONECT      HBU    1 CBU
CONECT      HBV    1 CBV
CONECT      HBW    1 CBW
CONECT     HOCD    1 OCD
CONECT     HNCC    1 NCC
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
CONECT      HBY    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT      HBX    1 CBX
CONECT      HCH    1 CCH
CONECT      HCI    1 CCI
CONECT     HOCN    1 OCN
CONECT      HCJ    1 CCJ
CONECT     HOCO    1 OCO
CONECT      HCK    1 CCK
CONECT     HOCR    1 OCR
CONECT      HCL    1 CCL
CONECT     HNCS    1 NCS
CONECT      HCW    1 CCW
CONECT      HCX    1 CCX
CONECT     HOCZ    1 OCZ
CONECT      H11    1 C31
CONECT      H32    1 C32
CONECT      H41    1 C34
CONECT      H42    1 C34
CONECT      H43    1 C34
CONECT      H51    1 C35
CONECT      H52    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H21    1 C31
END   
HET    M0E            215
HETSYN     M0E MOENOMYCIN
HETNAM     M0E MOENOMYCIN
FORMUL      M0E    C69 H106 N5 O34 P1

RESIDUE   M0H     18
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      C      3 OXT  O    CA
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   OE   HD1  HD2
CONECT      OE     2 CD   HE
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 OE
END   
HET    M0H             18
HETNAM     M0H S-(HYDROXYMETHYL)-L-CYSTEINE
FORMUL      M0H    C4 H9 N1 O3 S1

RESIDUE   M0N     32
CONECT      O      2 C9   HO
CONECT      C9     4 O    C8   P1   P2
CONECT      C8     4 C9   C2   H81  H82
CONECT      C2     3 C8   C1   N2
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   C7
CONECT      C7     3 N1   C6   N2
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   H3
CONECT      N2     3 C2   C7   C3
CONECT      P1     4 C9   O2   O3   O1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O1     2 P1   HO1
CONECT      P2     4 C9   O5   O6   O4
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      O4     2 P2   HO4
CONECT      HO     1 O
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
xxCONECT      HO2    1 O2
xxCONECT      HO1    1 O1
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
END   
HET    M0N             32
HETSYN     M0N MINODRONATE; 1-HYDROXY-2-(5,6,7,8-TETRAHYDROIMIDAZO[1,2
HETSYN   2 M0N -A]PYRIDIN-3-YL)ETHANE-1,1-DIYLDIPHOSPONIC ACID; (1-HYD
HETSYN   3 M0N ROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YL-ETHYLIDENE)-1,1-BISPH
HETSYN   4 M0N OSPHONIC ACID
HETNAM     M0N (1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3-YLETHANE-1,1-DIYL)
HETNAM   2 M0N BIS(PHOSPHONIC ACID)
FORMUL      M0N    C9 H12 N2 O7 P2

RESIDUE   M0T     54
CONECT      N1     3 C4   C3   HN1
CONECT      N3     2 C16  C18
CONECT      C4     3 N1   C5   O1
CONECT      C5     3 C4   C6   C19
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N2   C18
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C20    3 C21  C3   C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C4
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C8   C9   C16
CONECT      C3     4 N1   C20  C2   H3
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C16    3 N3   C17  N2
CONECT      C18    3 N3   C8   C19
CONECT      C19    3 C5   C18  H19
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      C10    3 C9   C15  C11
CONECT      C13    3 CL1  C12  C14
CONECT      C15    3 C10  C14  H15
CONECT      CL1    1 C13
CONECT      CL2    1 C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  CL2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    M0T             54
HETNAM     M0T 1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]
HETNAM   2 M0T -1H-benzimidazole-5-carboxamide
FORMUL      M0T    C25 H23 Cl2 N3 O1

RESIDUE   M11     51
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  O29  C32  H30
CONECT      O29    2 C30  C13
CONECT      C13    3 O29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  N11  CAV  H12
CONECT      S17    2 CAV  H17
CONECT      C25    4 CAV H251 H252 H253
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  O15  C7
CONECT      O15    1 C10
CONECT      C7     4 C10  C4  H7C1 H7C2
CONECT      C4     4 C7   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   N14  C1   H2
CONECT      N14    3 C2  H141 H142
CONECT      C1     3 C2   O20  O19
CONECT      O20    2 C1   H20
CONECT      O19    1 C1
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C33    4 C32 H331 H332 H333
CONECT      CAV    4 C12  S17  C25  HAV
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H12    1 C12
CONECT      H11    1 N11
CONECT      HAV    1 CAV
CONECT      H17    1 S17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H20    1 O20
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    M11             51
HETNAM     M11 N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}ca
HETNAM   2 M11 rbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
FORMUL      M11    C15 H26 N2 O7 S1

RESIDUE   M12     38
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      OXT    2 C1   HXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HXT    1 OXT
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    M12             38
HETNAM     M12 10-METHYLUNDECANOIC ACID
FORMUL      M12    C12 H24 O2

RESIDUE   M13     48
CONECT      O10    2 C12 HO10
CONECT      C12    4 O10  C11 H121 H122
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  C7
CONECT      C7     4 O11  O7   C8   H7
CONECT      O7     2 C7   CM
CONECT      CM     4 O7   HM1  HM2  HM3
CONECT      C10    4 C11  O9   C9   H10
CONECT      O9     2 C10  HO9
CONECT      C9     4 C10  C8   O1   H9
CONECT      C8     4 C7   C9   O8   H8
CONECT      O8     2 C8   HO8
CONECT      O1     2 C9   C1
CONECT      C1     4 O1   O6   C2   H1
CONECT      O6     2 C1   C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O6   C4   C6   H5
CONECT      C6     4 C5   O5   H61  H62
CONECT      O5     2 C6   HO5
CONECT     HO10    1 O10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H10    1 C10
CONECT      HO9    1 O9
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO5    1 O5
END   
HET    M13             48
HETSYN     M13 MANNOPYRANOSYL-ALPHA1-3 METHYLLMANNOPYRANOSIDE
HETNAM     M13 METHYL 3-O-ALPHA-D-MANNOPYRANOSYL-BETA-D-ALTROPYRANOSID
HETNAM   2 M13 E
FORMUL      M13    C13 H24 O11

RESIDUE   M14     47
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   CL2
CONECT      C6     3 C7   C11  O
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   CL1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O19
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C13  C17  CL
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C27
CONECT      C17    3 C12  C16  H17
CONECT      CL     1 C12
CONECT      O      2 C6   C14
CONECT      CL1    1 C8
CONECT      O19    2 C10  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    3 C20  N    O22
CONECT      N      3 C    C21  HN
CONECT      O22    1 C21
CONECT      S      4 C3   N23  O24  O25
CONECT      N23    3 S   HN23 HN2A
CONECT      O24    1 S
CONECT      O25    1 S
CONECT      CL2    1 C5
CONECT      C27    2 C16  N28
CONECT      N28    1 C27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      HN     1 N
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    M14             47
HETSYN     M14 N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-c
HETSYN   2 M14 hloro-5-cyanophenoxy)phenoxy]acetamide
HETNAM     M14 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-ch
HETNAM   2 M14 loro-4-sulfamoylphenyl)acetamide
FORMUL      M14    C21 H14 Cl3 N3 O5 S1

RESIDUE   M18     55
CONECT      C1     4 C2   C15  H1   H1A
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     4 C3   C5   N1   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   N1   H7   H7A
CONECT      N1     3 C4   C7   C8
CONECT      C8     3 N1   C9   O5
CONECT      C9     4 C8   N2   H9   H9A
CONECT      N2     3 C9   C10  HN2
CONECT      C10    3 N2   O3   O4
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12  C13  C14
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      O4     1 C10
CONECT      O5     1 C8
CONECT      C15    3 C1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  CL1  C18
CONECT      CL1    1 C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    M18             55
HETSYN     M18 (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbo
HETSYN   2 M18 nylamino-acetyl)-pyrrolidin-2-ylmethyl ester
HETNAM     M18 {(2S)-1-[N-(tert-butoxycarbonyl)glycyl]pyrrolidin-2-yl}
HETNAM   2 M18 methyl (3-chlorophenyl)acetate
FORMUL      M18    C20 H27 Cl1 N2 O5

RESIDUE   M1A     19
CONECT      N9     3 C8   C4   HN9
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   CN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CN1    4 N1   H11  H12  H13
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H11    1 CN1
CONECT      H12    1 CN1
CONECT      H13    1 CN1
END   
HET    M1A             19
HETNAM     M1A 6-AMINO-1-METHYLPURINE
FORMUL      M1A    C6 H8 N5 1+

RESIDUE   M1B     45
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C4   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C10  N17  N20
CONECT      C14    3 C6   N15  N16
CONECT      N15    2 C14 HN15
CONECT      N16    3 C14 H161 H162
CONECT      N17    3 C13  C18 HN17
CONECT      C18    3 N17  C19  C22
CONECT      C19    3 C18  N20  C21
CONECT      N20    2 C13  C19
CONECT      C21    3 C19  C24  H21
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C21  C23  C25
CONECT      C25    3 C24  N26  N27
CONECT      N26    3 C25 H261 H262
CONECT      N27    2 C25 HN27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN15    1 N15
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     HN27    1 N27
END   
HET    M1B             45
HETNAM     M1B 2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZO
HETNAM   2 M1B LE-5-CARBOXIMIDAMIDE
FORMUL      M1B    C21 H18 N6

RESIDUE   M1C     36
CONECT      C13    4 C12  C11 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C13  C12  N10  H11
CONECT      N3     3 C2  HN31 HN32
CONECT      C2     4 N3   C1   C4   H2
CONECT      C1     4 C2   C9   O8   O14
CONECT      C9     4 C1   N10  H91  H92
CONECT      N10    3 C11  C9   H10
CONECT      O8     2 C1   HO8
CONECT      O14    2 C1   H14
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      HO8    1 O8
CONECT      H14    1 O14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    M1C             36
HETNAM     M1C (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
FORMUL      M1C    C10 H22 N2 O2

RESIDUE   M1G     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C6A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    3 N2   C7A  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 N1   C7A  H8A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
END   
HET    M1G             40
HETNAM     M1G 3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-1
HETNAM   2 M1G 0-ONE-5'-MONOPHOSPHATE
FORMUL      M1G    C13 H14 N5 O7 P1

RESIDUE   M1L     66
CONECT      C1     4 C6   C8   H11  H12
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C2   C6   C16
CONECT      C8     4 C1   N1   H81  H82
CONECT      N1     3 C8   C10  C13
CONECT      C10    4 C5   N1  H101 H102
CONECT      N2     3 C4   C11  HN2
CONECT      C11    3 N2   O1   C12
CONECT      O1     1 C11
CONECT      C12    3 C3   C11  N3
CONECT      N3     2 C12  O4
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  S1
CONECT      S1     4 C19  N4   O2   O3
CONECT      N4     3 S1   C20  C21
CONECT      O2     2 S1   HO2
CONECT      O3     2 S1   HO3
CONECT      C20    4 N4  H201 H202 H203
CONECT      C21    4 N4  H211 H212 H213
CONECT      O4     2 N3   C22
CONECT      C22    4 O4   C23  C25  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  O5  H241 H242
CONECT      O5     2 C24  HO5
CONECT      C25    3 C22  O6   O7
CONECT      O6     2 C25  HO6
CONECT      O7     1 C25
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    M1L             66
HETSYN     M1L SPD 502, NS 1209
HETNAM     M1L 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SU
HETNAM   2 M1L LFANYL]PHENYL}-8-METHYL-2-OXO-6,7,8,9-TETRAHYDRO-1H-PYR
HETNAM   3 M1L ROLO[3,2-H]ISOQUINOLIN-3(2H)-YLIDENE]AMINO}OXY)-4-HYDRO
HETNAM   4 M1L XYBUTANOIC ACID
FORMUL      M1L    C24 H30 N4 O7 S1

RESIDUE   M1N     64
CONECT      O3     1 C2
CONECT      C2     3 O3   N1   C4
CONECT      N1     3 C2   C15  HN1
CONECT      C15    4 N1   B    C22  H15
CONECT      B      3 C15  O17  O16
CONECT      O17    2 B    H17
CONECT      O16    2 B    H16
CONECT      C22    4 C15  C23 H221 H222
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      C4     4 C2   N6   C5   H4
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 N6   N9   O8
CONECT      N9     3 C7   C14  C10
CONECT      C14    4 N9   C13 H141 H142
CONECT      C13    4 C14  O12 H131 H132
CONECT      O12    2 C13  C11
CONECT      C11    4 O12  C10 H111 H112
CONECT      C10    4 N9   C11 H101 H102
CONECT      O8     1 C7
CONECT      C5     4 C4   C31  H51  H52
CONECT      C31    3 C5   C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C40  C32
CONECT      C40    3 C33  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  C32  H37
CONECT      C32    3 C31  C33  C37
CONECT      HN1    1 N1
CONECT      H15    1 C15
CONECT      H17    1 O17
CONECT      H16    1 O16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
END   
HET    M1N             64
HETSYN     M1N N-(4-MORPHOLINE)CARBONYL-B-(1-NAPHTHYL)-L-ALANINE-L-LEU
HETSYN   2 M1N CINE BORONIC ACID
HETNAM     M1N (1R)-3-METHYL-1-{[N-(MORPHOLIN-4-YLCARBONYL)-3-(1-NAPHT
HETNAM   2 M1N HYL)-D-ALANYL]AMINO}BUTYLBORONIC ACID
FORMUL      M1N    C23 H32 B1 N3 O5

RESIDUE   M1P     29
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    M1P             29
HETNAM     M1P ALPHA-D-MANNOSE 1-PHOSPHATE
FORMUL      M1P    C6 H13 O9 P1

RESIDUE   M1S     45
CONECT      C1     3 C2   O2   O1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O1  H181 H182
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O1     2 C1   C18
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    M1S             45
HETNAM     M1S (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-
HETNAM   2 M1S 2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
FORMUL      M1S    C18 H21 Cl1 O5

RESIDUE   M1T     25
CONECT      CAA    4 OAI  HAA HAAA HAAB
CONECT      OAB    1 CAJ
CONECT      OAC    2 CAK HOAC
CONECT      OAD    2 CAK HOAD
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAJ  HAF HAFA
CONECT      CAG    4 CAE  CAK  HAG HAGA
CONECT      CAH    4 OAI  CAJ  HAH HAHA
CONECT      OAI    2 CAA  CAH
CONECT      CAJ    3 OAB  CAF  CAH
CONECT      CAK    4 OAC  OAD  CAG  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAK    1 CAK
END   
HET    M1T             25
HETNAM     M1T 6,6-dihydroxy-1-methoxyhexan-2-one
FORMUL      M1T    C7 H14 O4

RESIDUE   M21     41
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  O   H141 H142
CONECT      O      2 C14  H
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H      1 O
END   
HET    M21             41
HETNAM     M21 (10E,12Z)-tetradeca-10,12-dien-1-ol
FORMUL      M21    C14 H26 O1

RESIDUE   M22     41
CONECT      C      3 C1   C5   O
CONECT      C1     3 C    C2   CL2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C    C4   H5
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   O
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C23
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  CL
CONECT      O      2 C    C7
CONECT      CL     1 C11
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    3 C13  N    C16
CONECT      N      2 C14  N15
CONECT      N15    3 N    C17 HN15
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 N15  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      CL2    1 C1
CONECT      C23    2 C9   N24
CONECT      N24    1 C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    M22             41
HETNAM     M22 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]
HETNAM   2 M22 benzonitrile
FORMUL      M22    C21 H13 Cl2 N3 O2

RESIDUE   M23     40
CONECT      BR     1 C18
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 BR   C17  C19
CONECT      C19    3 C14  C18  H19
CONECT      O21    2 C15  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    M23             40
HETNAM     M23 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diam
HETNAM   2 M23 ine
FORMUL      M23    C17 H17 Br1 N4 O1

RESIDUE   M24     64
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C24    3 O25  C26  O2P
CONECT      O25    1 C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      O2P    2 P    C24
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C29  C31  C32
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C30  N33  N36
CONECT      N33    2 C32  O34
CONECT      O34    2 N33  C35
CONECT      C35    3 O34  N36  C37
CONECT      N36    2 C32  C35
CONECT      C37    3 C35  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  F43
CONECT      F43    1 C42
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H31    1 C31
CONECT      H38    1 C38
CONECT      H39    1 C39
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    M24             64
HETNAM     M24 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl
HETNAM   2 M24 ]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
FORMUL      M24    C25 H21 F1 N7 O9 P1

RESIDUE   M25     30
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   C10  O3
CONECT      C10    4 C9  H101 H102 H103
CONECT      O3     1 C9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    M25             30
HETNAM     M25 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
FORMUL      M25    C10 H14 N2 O3 S1

RESIDUE   M27     20
CONECT      O1     2 MO1  H1
CONECT      O7     2 MO1  H7
CONECT      O2     2 MO1  MO2
CONECT      O4     2 MO2  H4
CONECT      O6     2 MO1  H6
CONECT      O8     2 MO2  H8
CONECT      O3     2 MO2  H3
CONECT      O5     2 MO1  MO2
CONECT      O10    2 MO2  H10
CONECT      O9     2 MO1  H9
CONECT      H3     1 O3
CONECT      H6     1 O6
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      H4     1 O4
CONECT      H1     1 O1
CONECT      H9     1 O9
CONECT      H10    1 O10
END   
HET    M27             20
HETNAM     M27 Cyclodimolybdoxan-2,2,2,2,4,4,4,4-octol
FORMUL      M27    H8 Mo2 O10

RESIDUE   M28     26
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N3     3 S   HN31 HN32
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O4   O5
CONECT      O4     1 C9
CONECT      O5     2 C9   HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO5    1 O5
END   
HET    M28             26
HETSYN     M28 P-CARBOXYETHYLBENZENESULFONAMIDE
HETNAM     M28 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
FORMUL      M28    C9 H11 N1 O4 S1

RESIDUE   M29     32
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    HN1  HN2
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     2 C9   C10
CONECT      O4     1 C9
CONECT      C10    4 O3   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    M29             32
HETSYN     M29 4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
HETNAM     M29 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
FORMUL      M29    C11 H15 N1 O4 S1

RESIDUE   M2C     31
CONECT      OA     2 C7   HOA
CONECT      C7     4 OA   O8   C9   C1
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   C11  N10  H9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  S13 H121 H122
CONECT      S13    2 C12  C14
CONECT      C14    4 S13 H141 H142 H143
CONECT      N10    3 C9  H101 H102
CONECT      C1     3 C7   C2   N6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C1   C5
CONECT      HOA    1 OA
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    M2C             31
HETNAM     M2C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,
HETNAM   2 M2C 1-DIOL
FORMUL      M2C    C10 H16 N2 O2 S1

RESIDUE   M2F     37
CONECT      O1B    1 N1B
CONECT      N1B    3 O1B  O2B  C6B
CONECT      O2B    1 N1B
CONECT      C6B    3 N1B  C1A  C5B
CONECT      C1A    3 C6B  C2B  H1A
CONECT      C2B    3 C1A  N1C  C3B
CONECT      N1C    3 C2B  O3C  O2C
CONECT      O3C    1 N1C
CONECT      O2C    1 N1C
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C6B  C4B  O1
CONECT      O1     2 C5B  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H1A    1 C1A
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    M2F             37
HETNAM     M2F 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSI
HETNAM   2 M2F DE
FORMUL      M2F    C12 H13 F1 N2 O9

RESIDUE   M2G     44
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM1  CM2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM1    4 N2  HM11 HM12 HM13
CONECT      CM2    4 N2  HM21 HM22 HM23
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    M2G             44
HETNAM     M2G N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      M2G    C12 H18 N5 O8 P1

RESIDUE   M2L     28
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   CM1  CM2
CONECT      CM1    4 NZ   HM1 HM1A HM1B
CONECT      CM2    4 NZ   HM2 HM2A HM2B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT     HOXT    1 OXT
END   
HET    M2L             28
HETNAM     M2L (2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic 
HETNAM   2 M2L acid
FORMUL      M2L    C7 H16 N2 O2 S1

RESIDUE   M2M     23
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    M2M             23
HETNAM     M2M 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      M2M    C6 H14 O3

RESIDUE   M2P     36
CONECT      C1     4 C2   O1  H11A  H12
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H61 H62A
CONECT      C4     4 C5   C3   O4   H4
CONECT      C3     4 C4   C2   O3   H3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O12    1 P1
CONECT      P1     4 O12  O13  O11  O1
CONECT      O13    2 P1   H13
CONECT      O11    2 P1   H11
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P6
CONECT      P6     4 O6   O62  O63  O61
CONECT      O62    2 P6   H62
CONECT      O63    2 P6   H63
CONECT      O61    1 P6
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
xxCONECT      H13    1 O13
xxCONECT      H11    1 O11
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H62    1 O62
xxCONECT      H63    1 O63
END   
HET    M2P             36
HETSYN     M2P 1,6-DI-O-PHOSPHONO-D-MANNITOL
HETNAM     M2P D-MANNITOL-1,6-DIPHOSPHATE
FORMUL      M2P    C6 H16 O12 P2

RESIDUE   M2S     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     3 CG   OE   CE
CONECT      OE     1 SD
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    M2S             27
HETSYN     M2S 3,3-dimethyl-methionine sulfoxide
HETNAM     M2S 3-{[(R)-methylsulfinyl]methyl}-L-valine
FORMUL      M2S    C7 H15 N1 O3 S1

RESIDUE   M2T     40
CONECT      CG     4 SD   HG   HGA  HGB
CONECT      SD     4 CG   CE   C5'  HSD
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HSD    1 SD
END   
HET    M2T             40
HETNAM     M2T 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
FORMUL      M2T    C12 H19 N5 O3 S1

RESIDUE   M2W     50
CONECT      C8     3 O27  C9   N7
CONECT      O27    1 C8
CONECT      O22    1 C20
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C20    3 O22  C16  O21
CONECT      C16    4 C20  C13  N19  H16
CONECT      C13    4 C16  C10 H131 H132
CONECT      C10    4 C9   C13 H101 H102
CONECT      N19    3 C16 H191 H192
CONECT      O21    2 C20  H21
CONECT      N7     3 C8   C3   H7
CONECT      C3     4 N7   C1   C35  H3
CONECT      C1     3 C3   O6   N2
CONECT      O6     1 C1
CONECT      C35    4 C3   S37 H351 H352
CONECT      S37    2 C35  H37
CONECT      N2     3 C1   C4   H2
CONECT      C4     4 N2   C23  C5   H4
CONECT      C23    3 C4   O25  O26
CONECT      O25    2 C23  H25
CONECT      C5     4 C4   O41  C46  H5
CONECT      O41    2 C5   C42
CONECT      C46    4 C5  H461 H462 H463
CONECT      C42    4 O41 H421 H422 H423
CONECT      O26    1 C23
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H21    1 O21
CONECT      H7     1 N7
CONECT      H3     1 C3
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 S37
CONECT      H2     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H25    1 O25
END   
HET    M2W             50
HETNAM     M2W DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THR
HETNAM   2 M2W EONINE
FORMUL      M2W    C14 H25 N3 O7 S1

RESIDUE   M30     26
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    HA1  HA2
CONECT      N      3 CA   C3   H2
CONECT      C3     4 N    C4   C8   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C3   C7   H13  H14
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2     1 N
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      HXT    1 OXT
END   
HET    M30             26
HETSYN     M30 (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl
HETSYN   2 M30 ]benzyl}pyrrolidine-2-carboxamide
HETNAM     M30 N-cyclohexylglycine
FORMUL      M30    C8 H15 N1 O2

RESIDUE   M31     59
CONECT      C7     4 S8   C6   H7   H7A
CONECT      S8     4 C7   O13  O14  N9
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C30  H2
CONECT      C30    3 C2   C4   H30
CONECT      C4     3 C30  C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    3 C10  O15  N12
CONECT      O15    1 C11
CONECT      N12    3 C11  C16  C23
CONECT      C16    4 N12  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C21    4 C16  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 N12  C22  H23 H23A
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C24  H20 H20A
CONECT      C24    3 C20  C25  C31
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  N32  H26 H26A
CONECT      N32    3 C26 HN32 HN3A
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  CL3  C31
CONECT      CL3    1 C29
CONECT      C31    3 C24  C29  H31
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H30    1 C30
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
END   
HET    M31             59
HETNAM     M31 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chloroben
HETNAM   2 M31 zyl]-L-prolinamide
FORMUL      M31    C22 H27 Cl1 N4 O4 S1

RESIDUE   M32     62
CONECT      C7     4 S8   C6   H7   H7A
CONECT      S8     4 C7   O13  O14  N9
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C30  H2
CONECT      C30    3 C2   C4   H30
CONECT      C4     3 C30  C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C33  C11  H10
CONECT      C33    4 C10  H33 H33A H33B
CONECT      C11    3 C10  O15  N12
CONECT      O15    1 C11
CONECT      N12    3 C11  C16  C23
CONECT      C16    4 N12  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C21    4 C16  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 N12  C22  H23 H23A
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C24  H20 H20A
CONECT      C24    3 C20  C25  C31
CONECT      C25    3 C24  C26  C27
CONECT      C26    4 C25  N32  H26 H26A
CONECT      N32    3 C26 HN32 HN3A
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  CL3  C31
CONECT      CL3    1 C29
CONECT      C31    3 C24  C29  H31
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H30    1 C30
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
END   
HET    M32             62
HETNAM     M32 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chloro
HETNAM   2 M32 benzyl]-L-prolinamide
FORMUL      M32    C23 H29 Cl1 N4 O4 S1

RESIDUE   M33     44
CONECT      PB     4 O1B  O2B  C3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      C3B    4 PB  H3B1 H3B2 H3B3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO2B    1 O2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    M33             44
HETNAM     M33 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}ph
HETNAM   2 M33 osphoryl]adenosine
FORMUL      M33    C11 H17 N5 O9 P2

RESIDUE   M34     71
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O7   O19  N9
CONECT      C4     3 C7   C5   C34
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C34  H2
CONECT      C34    3 C4   C2   H34
CONECT      O7     1 S8
CONECT      O19    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C20  C11  H10
CONECT      C20    4 C10  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C11    3 C10  O24  N12
CONECT      O24    1 C11
CONECT      N12    3 C11  C13  C25
CONECT      C13    4 N12  C14  C27  H13
CONECT      C14    3 C13  O28  N15
CONECT      O28    1 C14
CONECT      C27    4 C13  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 N12  C26  H25 H25A
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C29  C30
CONECT      C29    3 C17  C35  C33
CONECT      C35    4 C29  N36  H35 H35A
CONECT      N36    3 C35 HN36 HN3A
CONECT      C33    3 C29  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32 CL28  C30
CONECT     CL28    1 C31
CONECT      C30    3 C17  C31  H30
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H34    1 C34
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H30    1 C30
END   
HET    M34             71
HETNAM     M34 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chloro
HETNAM   2 M34 benzyl]-L-prolinamide
FORMUL      M34    C26 H35 Cl1 N4 O4 S1

RESIDUE   M35     57
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C11
CONECT      N1     3 C4   N6   C13
CONECT      S1     4 O4   O5   C9   C21
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C11
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C11
CONECT      N3     3 C20  HN3 HN3A
CONECT      O3     1 C8
CONECT      C4     3 N1   C3   C5
CONECT      F4     1 C44
CONECT      O4     1 S1
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C7   C8   HN5
CONECT      O5     1 S1
CONECT      C6     3 C1   C5   C20
CONECT      N6     2 N1   C10
CONECT      C7     3 N5   C22  C44
CONECT      C8     3 O3   N5   C13
CONECT      C9     4 S1   H9   H9A  H9B
CONECT      C10    3 N6   C11  C12
CONECT      C11    4 F1   F2   F3   C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 N1   C8   C12
CONECT      C14    3 C16  C44  H14
CONECT      C15    3 C17  C23  H15
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C15  C16  C21
CONECT      C18    3 C16  C22  H18
CONECT      C20    4 N3   C6   H20 H20A
CONECT      C21    3 S1   C17  C24
CONECT      C22    3 C7   C18  H22
CONECT      C23    3 C15  C26  H23
CONECT      C24    3 C21  C26  H24
CONECT      C26    3 C23  C24  H26
CONECT      C44    3 F4   C7   C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    M35             57
HETNAM     M35 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfony
HETNAM   2 M35 l)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carb
HETNAM   3 M35 oxamide
FORMUL      M35    C25 H20 F4 N4 O3 S1

RESIDUE   M37     56
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C11
CONECT      N1     3 C4   N6   C13
CONECT      S1     4 N2   O4   O5   C21
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C11
CONECT      N2     3 S1   HN2 HN2A
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C11
CONECT      N3     3 C9   HN3 H181
CONECT      O3     1 C8
CONECT      C4     3 N1   C3   C5
CONECT      F4     1 C44
CONECT      O4     1 S1
CONECT      C5     3 C4   C6   C9
CONECT      N5     3 C7   C8   HN5
CONECT      O5     1 S1
CONECT      C6     3 C1   C5   H6
CONECT      N6     2 N1   C10
CONECT      C7     3 N5   C22  C44
CONECT      C8     3 O3   N5   C13
CONECT      C9     4 N3   C5   H9   H19
CONECT      C10    3 N6   C11  C12
CONECT      C11    4 F1   F2   F3   C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 N1   C8   C12
CONECT      C14    3 C16  C44  H14
CONECT      C15    3 C17  C23  H15
CONECT      C16    3 C14  C17  C18
CONECT      C17    3 C15  C16  C21
CONECT      C18    3 C16  C22  H18
CONECT      C21    3 S1   C17  C24
CONECT      C22    3 C7   C18  H22
CONECT      C23    3 C15  C26  H23
CONECT      C24    3 C21  C26  H24
CONECT      C26    3 C23  C24  H26
CONECT      C44    3 F4   C7   C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H181    1 N3
CONECT      H19    1 C9
END   
HET    M37             56
HETNAM     M37 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphe
HETNAM   2 M37 nyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
FORMUL      M37    C24 H19 F4 N5 O3 S1

RESIDUE   M38     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   N10  C13
CONECT      C9     3 C5   N10  O21
CONECT      N10    3 C8   C9   C22
CONECT      C11    3 C7   C12  O18
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  C17
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    2 C24  HO1
CONECT      O20    1 C24
CONECT      O21    1 C9
CONECT      C22    4 N10  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C24    3 O19  O20  C25
CONECT      C25    4 C23  C24 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO1    1 O19
END   
HET    M38             40
HETNAM     M38 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUT
HETNAM   2 M38 ANOATE
FORMUL      M38    C20 H15 N1 O4

RESIDUE   M3C     28
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    4 C2   C11 H101 H102
CONECT      C11    4 C10  S12 H111 H112
CONECT      S12    2 C11  C13
CONECT      C13    4 S12 H131 H132 H133
CONECT      C3     4 C2   O4   O15  C5
CONECT      O4     2 C3   HO4
CONECT      O15    2 C3   H15
CONECT      C5     3 C3   N6   S9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   S9   H8
CONECT      S9     2 C5   C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO4    1 O4
CONECT      H15    1 O15
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    M3C             28
HETNAM     M3C (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUT
HETNAM   2 M3C ANE-1,1-DIOL
FORMUL      M3C    C8 H14 N2 O2 S2

RESIDUE   M3F     29
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      OAB    1 CAO
CONECT      FAC    1 CAT
CONECT      FAD    1 CAT
CONECT      FAE    1 CAT
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAM  CAN  HAJ
CONECT      NAK    2 CAN  CAQ
CONECT      NAL    3 CAO  CAQ HNAL
CONECT      CAM    3 CAA  CAJ  CAS
CONECT      CAN    3 CAJ  NAK  CAT
CONECT      CAO    3 OAB  NAL  CAP
CONECT      CAP    3 CAH  CAO  CAR
CONECT      CAQ    3 NAK  NAL  CAS
CONECT      CAR    3 CAI  CAP  CAS
CONECT      CAS    3 CAM  CAQ  CAR
CONECT      CAT    4 FAC  FAD  FAE  CAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HNAL    1 NAL
END   
HET    M3F             29
HETNAM     M3F 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6
HETNAM   2 M3F (5H)-one
FORMUL      M3F    C14 H9 F3 N2 O1

RESIDUE   M3I     13
CONECT      CAA    4 CAG  HAA HAAA HAAB
CONECT      NAB    3 CAF HNAB HNAA
CONECT      CAC    3 CAF  CAG  HAC
CONECT      NAD    2 OAE  CAF
CONECT      OAE    2 NAD  CAG
CONECT      CAF    3 NAB  CAC  NAD
CONECT      CAG    3 CAA  CAC  OAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
END   
HET    M3I             13
HETNAM     M3I 5-methyl-1,2-oxazol-3-amine
FORMUL      M3I    C4 H6 N2 O1

RESIDUE   M3K     43
CONECT      C01    3 C02  C06  N07
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  I23
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  F24
CONECT      N07    3 C01  C08  H07
CONECT      C08    3 N07  C09  C13
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  O1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F26
CONECT      C13    3 C08  C12  H13
CONECT      C14    3 C09  N15  O16
CONECT      N15    3 C14 H151 H152
CONECT      O16    1 C14
CONECT      C18    4 C19  C15 H181 H182
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  O22 H201 H202
CONECT      O21    2 C19  H21
CONECT      O22    2 C20  H22
CONECT      I23    1 C04
CONECT      C15    4 C18  O1   HA1  HB2
CONECT      F24    1 C06
CONECT      F26    1 C12
CONECT      O1     2 C10  C15
CONECT      H02    1 C02
CONECT      H07    1 N07
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      HA1    1 C15
CONECT      HB2    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
CONECT      H22    1 O22
END   
HET    M3K             43
HETNAM     M3K 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-
HETNAM   2 M3K iodophenyl)amino]benzamide
FORMUL      M3K    C17 H17 F2 I1 N2 O4

RESIDUE   M3L     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     4 CE   CM1  CM2  CM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CM1    4 NZ  HM11 HM12 HM13
CONECT      CM2    4 NZ  HM21 HM22 HM23
CONECT      CM3    4 NZ  HM31 HM32 HM33
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    M3L             34
HETNAM     M3L N-TRIMETHYLLYSINE
FORMUL      M3L    C9 H21 N2 O2 1+

RESIDUE   M3M     45
CONECT      C1     4 C2   O5   O3'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C1   C3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    M3M             45
HETNAM     M3M 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
FORMUL      M3M    C12 H22 O11

RESIDUE   M3P     19
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   O2   O3
CONECT      C3     3 C4   C    O4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C3   H    HA   HB
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     1 C2
CONECT      O4     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    M3P             19
HETNAM     M3P (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
FORMUL      M3P    C7 H8 O4

RESIDUE   M3R     33
CONECT      CP     4 P    HP   HPA  HPB
CONECT      P      4 CP   OPA  OPB  N
CONECT      OPA    2 P   HOPA
CONECT      OPB    1 P
CONECT      N      3 P    CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HH21
CONECT      NH1    3 CZ  HH12 HH11
CONECT      O      1 C
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      HPB    1 CP
xxCONECT     HOPA    1 OPA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH21    1 NH2
CONECT     HH12    1 NH1
CONECT     HH11    1 NH1
END   
HET    M3R             33
HETSYN     M3R (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)am
HETSYN   2 M3R ino]pentanoic acid
HETNAM     M3R Methyl phosphonated L-Arginine
FORMUL      M3R    C7 H17 N4 O4 P1

RESIDUE   M3S     24
CONECT      O12    1 C11
CONECT      C11    3 O12  O1   C13
CONECT      O1     2 C11  C2
CONECT      C2     3 O1   C7   C3
CONECT      C7     3 C2   C1   C6
CONECT      C1     4 C7   H1   H1A  H1B
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C8
CONECT      C8     3 C3   O10  O9
CONECT      O10    2 C8  HO10
CONECT      O9     1 C8
CONECT      C13    4 C11  H13 H13A H13B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HO10    1 O10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    M3S             24
HETNAM     M3S 2-(acetyloxy)-3-methylbenzoic acid
FORMUL      M3S    C10 H10 O4

RESIDUE   M41     68
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O12  O13  N9
CONECT      C4     3 C7   C5   C33
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C33  H2
CONECT      C33    3 C4   C2   H33
CONECT      O12    1 S8
CONECT      O13    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C14  C11  H10
CONECT      C14    4 C10  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C11    3 C10  O22  N17
CONECT      O22    1 C11
CONECT      N17    3 C11  C18  C21
CONECT      C18    4 N17  C23  C19  H18
CONECT      C23    3 C18  O32  N24
CONECT      O32    1 C23
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N17  C20  H21 H21A
CONECT      N24    3 C23  C25 HN24
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C34  C28
CONECT      C34    4 C27  N35  H34 H34A
CONECT      N35    3 C34 HN35 HN3A
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CL3  C31
CONECT      CL3    1 C30
CONECT      C31    3 C26  C30  H31
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H33    1 C33
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    M41             68
HETNAM     M41 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorob
HETNAM   2 M41 enzyl]-L-prolinamide
FORMUL      M41    C25 H33 Cl1 N4 O4 S1

RESIDUE   M42     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O15
CONECT      N10    3 C3   C9  HN10
CONECT      O11    2 C5   C12
CONECT      C12    4 O11  O13  H12 H12A
CONECT      O13    2 C4   C12
CONECT      C14    4 C7   H14 H14A H14B
CONECT      O15    1 C9
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    M42             24
HETNAM     M42 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
FORMUL      M42    C11 H9 N1 O3

RESIDUE   M43    117
CONECT      NI     4 N09  N13  N17  N21
CONECT      O01    2 C02  H49
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  H04 H04A
CONECT      C05    4 C04  C06  C22  H05
CONECT      C06    4 C05  C07  N21  H06
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    3 C07  N09  C58
CONECT      N09    3 NI   C08  C10
CONECT      C10    4 N09  C11  C52  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N13  C46  N51
CONECT      N13    3 NI   C12  C14
CONECT      C14    3 N13  C15  C40
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  C35
CONECT      N17    3 NI   C16  C18
CONECT      C18    3 N17  C19  C29
CONECT      C19    3 C18  C20  C27
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 NI   C06  C20
CONECT      C22    4 C05  C20  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  S25  C27  H24
CONECT      S25    2 C24  C26
CONECT      C26    4 S25  H26 H26A H26B
CONECT      C27    3 C19  C24  O28
CONECT      O28    1 C27
CONECT      C29    4 C18  C30  C35  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  O34
CONECT      O33    2 C32  H50
CONECT      O34    1 C32
CONECT      C35    4 C16  C29  C36  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  O38  O39
CONECT      O38    1 C37
CONECT      O39    2 C37  H51
CONECT      C40    4 C14  C41  C46  H40
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 H521
CONECT      C46    4 C12  C40  C47  C48
CONECT      C47    4 C46  H47 H47A H47B
CONECT      C48    4 C46  C49  H48 H48A
CONECT      C49    3 C48  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C12  C49 HN51
CONECT      C52    4 C10  C53  C58  H52
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    3 C54  O56  O57
CONECT      O56    1 C55
CONECT      O57    2 C55 H531
CONECT      C58    4 C08  C52  C59  C60
CONECT      C59    4 C58  H59 H59A H59B
CONECT      C60    4 C58  C61  H60 H60A
CONECT      C61    3 C60  N62  O63
CONECT      N62    3 C61 HN62 HN6A
CONECT      O63    1 C61
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     HN51    1 N51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     H59B    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT     HN62    1 N62
CONECT     HN6A    1 N62
CONECT      H49    1 O01
CONECT      H50    1 O33
CONECT      H51    1 O39
CONECT     H521    1 O45
CONECT     H531    1 O57
END   
HET    M43            117
HETNAM     M43 (17[2]S)-17[2]-methylthio-coenzyme F43
FORMUL      M43    C43 H53 N6 Ni1 O13 S1 1+

RESIDUE   M44     28
CONECT      P      4 N1   O1   N2   O2
CONECT      C1     4 N1   C2   C3   H1
CONECT      N1     3 P    C1   HN1
CONECT      O1     2 P    HO1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N2     3 P    C4   HN2
CONECT      O2     1 P
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     4 N2   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      HN1    1 N1
xxCONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    M44             28
HETNAM     M44 N,N'-bis(1-methylethyl)phosphorodiamidic acid
FORMUL      M44    C6 H17 N2 O2 P1

RESIDUE   M49     37
CONECT      O12    1 C11
CONECT      C11    3 O12  C20  N10
CONECT      C20    4 C11  H1   H2   H3
CONECT      N10    3 C11  C6   H4
CONECT      C6     3 N10  C1   C5
CONECT      C1     3 C6   C2   H5
CONECT      C2     3 C1   C3   C7
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C2   C4   N9
CONECT      N9     3 C3   C8   H8
CONECT      C8     3 N9   O13  C7
CONECT      O13    1 C8
CONECT      C7     4 C2   C8   C14  H9
CONECT      C14    4 C7   C15  H10  H11
CONECT      C15    4 C14  N16  H12  H13
CONECT      N16    3 C15  C17  H14
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  H15  H16  H17
CONECT      H1     1 C20
CONECT      H2     1 C20
CONECT      H3     1 C20
CONECT      H4     1 N10
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 N9
CONECT      H9     1 C7
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 N16
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C19
END   
HET    M49             37
HETNAM     M49 N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-i
HETNAM   2 M49 ndol-5-yl}acetamide
FORMUL      M49    C14 H17 N3 O3

RESIDUE   M4A     22
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      NAB    3 CAJ HNAB HNAA
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      NAH    2 CAI  CAK
CONECT      CAI    3 CAA  CAG  NAH
CONECT      CAJ    3 NAB  CAG  CAL
CONECT      CAK    3 CAE  NAH  CAL
CONECT      CAL    3 CAF  CAJ  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    M4A             22
HETNAM     M4A 2-methylquinolin-4-amine
FORMUL      M4A    C10 H10 N2

RESIDUE   M4C     41
CONECT      P1     4 O5   O6   O7   O8
CONECT      N1     3 C1   C5   C6
CONECT      C1     3 N1   O1   N2
CONECT      O1     1 C1
CONECT      C2     4 O2   H14  H15  H16
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N3   C4
CONECT      N3     3 C3   C7   HN4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 N1   C4   H6
CONECT      C6     4 N1   C8   O4   H1'
CONECT      C7     4 N3   H10 H10A H10B
CONECT      C8     4 C6   O2   C9   H2'
CONECT      O2     2 C2   C8
CONECT      C9     4 C8   O3   C10  H3'
CONECT      O3     2 C9  HO3'
CONECT      C10    4 C9   O4   C11  H4'
CONECT      O4     2 C6   C10
CONECT      C11    4 C10  O5   H5' H5'A
CONECT      O5     2 P1   C11
CONECT      O6     1 P1
CONECT      O7     2 P1   H17
CONECT      HN4    1 N3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H1'    1 C6
CONECT      H10    1 C7
CONECT     H10A    1 C7
CONECT     H10B    1 C7
CONECT      H2'    1 C8
CONECT      H3'    1 C9
CONECT     HO3'    1 O3
CONECT      H4'    1 C10
CONECT      H5'    1 C11
CONECT     H5'A    1 C11
CONECT      O8     2 P1   H18
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 C2
xxCONECT      H17    1 O7
xxCONECT      H18    1 O8
END   
HET    M4C             41
HETNAM     M4C N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
FORMUL      M4C    C11 H18 N3 O8 P1

RESIDUE   M4M     47
CONECT      C1     3 C2   C6   C20
CONECT      N1     3 C9   HN1 HN1A
CONECT      O1     1 C7
CONECT      S1     4 O2   O3   O4   C10
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C12  C13  HN2
CONECT      O2     1 S1
CONECT      S2     4 N3   O6   O8   C16
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 S2   HN3 HN3A
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 S1   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      O6     1 S2
CONECT      C7     3 O1   C6   C8
CONECT      O7     1 C20
CONECT      C8     3 C7   C9   C19
CONECT      O8     1 S2
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 S1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N2   C11  C19
CONECT      C13    3 N2   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S2   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C8   C12  C20
CONECT      C20    3 C1   O7   C19
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO4    1 O4
END   
HET    M4M             47
HETSYN     M4M 1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-
HETSYN   2 M4M sulfonic acid
HETNAM     M4M 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-di
HETNAM   2 M4M hydroanthracene-2-sulfonic acid
FORMUL      M4M    C20 H15 N3 O7 S2

RESIDUE   M4O    167
CONECT      OAG    2 CAG  C9H
CONECT      CAG    4 OAG  CBG  CCG  HAG
CONECT      CBG    3 CAG  OBG  OCG
CONECT      OBG    1 CBG
CONECT      OCG    2 CBG HOCG
CONECT      CCG    4 CAG  ODG  HCG HCGA
CONECT      ODG    2 CCG  PAG
CONECT      PAG    4 ODG  OEG  OFG  OGG
CONECT      OEG    2 PAG HOEG
CONECT      OFG    1 PAG
CONECT      OGG    2 PAG  C1F
CONECT      C1F    4 OGG  O1F  C2F  H1F
CONECT      O1F    2 C1F  C5F
CONECT      C5F    4 O1F  C6F  C4F  H5F
CONECT      C6F    3 C5F  O6F  N6F
CONECT      O6F    1 C6F
CONECT      N6F    3 C6F HN6F HN6A
CONECT      C4F    4 C5F  O4F  CAF  C3F
CONECT      O4F    2 C4F HO4F
CONECT      CAF    4 C4F  HAF HAFA HAFB
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F  CBF
CONECT      CBF    3 O3F  OAF  NAF
CONECT      OAF    1 CBF
CONECT      NAF    3 CBF HNAF HNAA
CONECT      C2F    4 C1F  C3F  O1   H2F
CONECT      O1     2 C2F  C1E
CONECT      C1E    4 O1   C2E  O1E  H1E
CONECT      C2E    4 C1E  C3E  N2E  H2E
CONECT      C3E    4 C2E  O2E  C4E  H3E
CONECT      O2E    2 C3E HO2E
CONECT      N2E    3 C2E  CAE HN2E
CONECT      CAE    3 N2E  CBE  OBE
CONECT      CBE    4 CAE  HBE HBEA HBEB
CONECT      OBE    1 CAE
CONECT      O1E    2 C1E  C5E
CONECT      C5E    4 O1E  C6E  C4E  H5E
CONECT      C6E    4 C5E  O2   H6E H6EA
CONECT      O2     2 C6E  C1D
CONECT      C4E    4 C3E  C5E  O3   H4E
CONECT      O3     2 C4E  C1C
CONECT      C1D    4 O2   O1D  C2D  H1D
CONECT      O1D    2 C1D  C5D
CONECT      C5D    4 O1D  C6D  C4D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D HO4D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C1C    4 O3   C2C  O1C  H1C
CONECT      C2C    4 C1C  C3C  N2C  H2C
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      N2C    3 C2C  CAC HN2C
CONECT      CAC    3 N2C  CBC  O2C
CONECT      CBC    4 CAC  HBC HBCA HBCB
CONECT      O2C    1 CAC
CONECT      O1C    2 C1C  C5C
CONECT      C5C    4 O1C  C6C  C4C  H5C
CONECT      C6C    4 C5C  H6C H6CA H6CB
CONECT      C4C    4 C3C  C5C  O4   H4C
CONECT      O4     2 C4C  C1B
CONECT      C1B    4 O4   O1B  C2B  H1B
CONECT      O1B    2 C1B  C5B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B HO4B
CONECT      C5B    4 O1B  C4B  C6B  H5B
CONECT      C6B    3 C5B  O6B  N1A
CONECT      O6B    1 C6B
CONECT      N1A    3 C6B HN1A HN1B
CONECT      C1H    3 C2H  C9H  H1H
CONECT      C2H    3 C1H  C8H  CAH
CONECT      C3H    3 C4H  C5H  C7H
CONECT      C4H    3 C3H  C6H  H4H
CONECT      C5H    4 C3H  H5H H5HA H5HB
CONECT      C6H    4 C4H  C8H  H6H H6HA
CONECT      C7H    4 C3H  H7H H7HA H7HB
CONECT      C8H    4 C2H  C6H  H8H H8HA
CONECT      C9H    4 OAG  C1H  H9H H9HA
CONECT      CAH    4 C2H  HAH HAHA HAHB
CONECT      HAG    1 CAG
CONECT     HOCG    1 OCG
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
xxCONECT     HOEG    1 OEG
CONECT      H1F    1 C1F
CONECT      H5F    1 C5F
CONECT     HN6F    1 N6F
CONECT     HN6A    1 N6F
CONECT     HO4F    1 O4F
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      H3F    1 C3F
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT      H2F    1 C2F
CONECT      H1E    1 C1E
CONECT      H2E    1 C2E
CONECT      H3E    1 C3E
CONECT     HO2E    1 O2E
CONECT     HN2E    1 N2E
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      H5E    1 C5E
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT      H4E    1 C4E
CONECT      H1D    1 C1D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H4D    1 C4D
CONECT     HO4D    1 O4D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT     HN2C    1 N2C
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     H6CB    1 C6C
CONECT      H4C    1 C4C
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT     HO4B    1 O4B
CONECT      H5B    1 C5B
CONECT     HN1A    1 N1A
CONECT     HN1B    1 N1A
CONECT      H1H    1 C1H
CONECT      H4H    1 C4H
CONECT      H5H    1 C5H
CONECT     H5HA    1 C5H
CONECT     H5HB    1 C5H
CONECT      H6H    1 C6H
CONECT     H6HA    1 C6H
CONECT      H7H    1 C7H
CONECT     H7HA    1 C7H
CONECT     H7HB    1 C7H
CONECT      H8H    1 C8H
CONECT     H8HA    1 C8H
CONECT      H9H    1 C9H
CONECT     H9HA    1 C9H
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
END   
HET    M4O            167
HETSYN     M4O Neryl Moenomycin A
HETNAM     M4O (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-
HETNAM   2 M4O (acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[
HETNAM   3 M4O (2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro
HETNAM   4 M4O -2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyr
HETNAM   5 M4O an-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trih
HETNAM   6 M4O ydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}me
HETNAM   7 M4O thyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carba
HETNAM   8 M4O moyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy
HETNAM   9 M4O }(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6
HETNAM  10 M4O -dien-1-yl]oxy}propanoic acid
FORMUL      M4O    C49 H80 N5 O32 P1

RESIDUE   M4S     21
CONECT      C1     3 C2   C5   H1
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     2 C3   C6
CONECT      S1     4 N1   O2   O3   C5
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 O1   C2   C4
CONECT      O3     1 S1
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C1   S1   C7
CONECT      C6     4 O1   H6   H6A  H6B
CONECT      C7     3 C4   C5   H7
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
END   
HET    M4S             21
HETNAM     M4S 4-methoxybenzenesulfonamide
FORMUL      M4S    C7 H9 N1 O3 S1

RESIDUE   M4Z     69
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      N7     3 C8   C28  H7
CONECT      C8     4 C1   N7   C9   H8
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C23    3 C20  N24  N25
CONECT      N24    2 C23  H24
CONECT      N25    3 C23 H251 H252
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C10    4 C24 H101 H102 H103
CONECT      C29    3 C28  O30  N3
CONECT      O30    1 C29
CONECT      C24    4 C10  N3  H241 H242
CONECT      N3     3 C29  C24  H3
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H12    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H3     1 N3
END   
HET    M4Z             69
HETNAM     M4Z (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh
HETNAM   2 M4Z exyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]eth
HETNAM   3 M4Z anoyl]azetidine-2-carboxamide
FORMUL      M4Z    C24 H36 N6 O3

RESIDUE   M51     60
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   N3   C12
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C6
CONECT      C5     3 C1   N4   N13
CONECT      C6     3 N4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C2   H12 H12A H12B
CONECT      N13    3 C5   C14  C18
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17  C19
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 N13  C17  H18 H18A
CONECT      C19    4 N16  C20  C23  H19
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22 HN21
CONECT      C22    4 N21  C23  C24  H22
CONECT      C23    4 C19  C22  H23 H23A
CONECT      C24    3 C22  N25  O30
CONECT      N25    3 C24  C26  C29
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  S28  H27 H27A
CONECT      S28    2 C27  C29
CONECT      C29    4 N25  S28  H29 H29A
CONECT      O30    1 C24
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    M51             60
HETNAM     M51 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pipera
HETNAM   2 M51 zin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanon
HETNAM   3 M51 e
FORMUL      M51    C22 H30 N6 O1 S1

RESIDUE   M52     42
CONECT      C10    4 N01  C01  H10 H10A
CONECT      C13    3 C12  N03  H13
CONECT      C15    3 N03  N04  C11
CONECT      BR     1 C12
CONECT      C12    3 C13  BR   C14
CONECT      C14    3 C12  C11  H14
CONECT      N03    2 C13  C15
CONECT      N04    3 C15 HN04 HN0A
CONECT      C11    3 C15  C14  S01
CONECT      S01    4 C11  O04  O03  N01
CONECT      O04    1 S01
CONECT      C09    4 N01  H09 H09A H09B
CONECT      O03    1 S01
CONECT      N01    3 C10  S01  C09
CONECT      C01    3 C10  O01  N02
CONECT      O01    1 C01
CONECT      N02    3 C01  C02 HN02
CONECT      C02    3 N02  C04  C05
CONECT      C04    3 C02  C03  H04
CONECT      C05    3 C02  C07  H05
CONECT      C07    3 C05  C08  H07
CONECT      C08    3 C07  C03  O02
CONECT      C03    3 C04  C08  H03
CONECT      O02    2 C08  C06
CONECT      C06    4 O02  H06 H06A H06B
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT     HN02    1 N02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     H06B    1 C06
END   
HET    M52             42
HETNAM     M52 N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-metho
HETNAM   2 M52 xyphenyl)-N~2~-methylglycinamide
FORMUL      M52    C15 H17 Br1 N4 O4 S1

RESIDUE   M54     53
CONECT      C      3 C1   C3   C13
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C    C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C2   C4   C6
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C4   C9   C12
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  N    H11
CONECT      N      3 C11  C12  HN
CONECT      C12    3 C8   N    O
CONECT      O      1 C12
CONECT      C13    3 C    C14  C17
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  N16 HN15
CONECT      N16    2 N15  C17
CONECT      C17    3 C13  N16  H17
CONECT      C18    4 C6   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      C22    3 C10  C23  C27
CONECT      C23    3 C22  C26  H23
CONECT      C24    3 C25  C26  H24
CONECT      C25    3 C24  C27  O28
CONECT      C26    3 C23  C24  H26
CONECT      C27    3 C22  C25  H27
CONECT      O28    2 C25 HO28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HN     1 N
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HO28    1 O28
END   
HET    M54             53
HETNAM     M54 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-y
HETNAM   2 M54 l)benzo[h]isoquinolin-1(2H)-one
FORMUL      M54    C25 H22 N4 O2

RESIDUE   M5G    162
CONECT      O71    1 C71
CONECT      C71    3 O71  C81  N21
CONECT      C81    4 C71  H81 H81A H81B
CONECT      N21    3 C71  C21 HN21
CONECT      C21    4 N21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C11    4 C21  O11  O51  H11
CONECT      O11    2 C11 HO11
CONECT      O51    2 C11  C51
CONECT      C51    4 O51  C61  C41  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      C41    4 C31  C51  O12  H41
CONECT      O12    2 C41  C12
CONECT      C12    4 O12  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O13  C42  H32
CONECT      O13    2 C32  C13
CONECT      C13    4 O13  O53  C23  H13
CONECT      O53    2 C13  C53
CONECT      C53    4 O53  C63  C43  H53
CONECT      C63    4 C53  O63  H63 H63A
CONECT      O63    2 C63 HO63
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C13  C33  O14  H23
CONECT      O14    2 C23  C14
CONECT      C14    4 O14  O54  C24  H14
CONECT      O54    2 C14  C54
CONECT      C54    4 O54  C64  C44  H54
CONECT      C64    4 C54  O64  H64 H64A
CONECT      O64    2 C64 HO64
CONECT      C44    4 C54  O44  C34  H44
CONECT      O44    2 C44 HO44
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34 HO34
CONECT      C24    4 C14  C34  N24  H24
CONECT      N24    3 C24  C74 HN24
CONECT      C74    3 N24  O74  C84
CONECT      O74    1 C74
CONECT      C84    4 C74  H84 H84A H84B
CONECT      O52    2 C12  C52
CONECT      C52    4 O52  C42  C62  H52
CONECT      C42    4 C32  C52  O42  H42
CONECT      O42    2 C42 HO42
CONECT      C62    4 C52  O15  H62 H62A
CONECT      O15    2 C62  C15
CONECT      C15    4 O15  C25  O55  H15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O16  C45  H35
CONECT      O16    2 C35  C16
CONECT      C16    4 O16  C26  O56  H16
CONECT      C26    4 C16  O26  C36  H26
CONECT      O26    2 C26 HO26
CONECT      C36    4 C26  O36  C46  H36
CONECT      O36    2 C36 HO36
CONECT      C46    4 C36  O46  C56  H46
CONECT      O46    2 C46 HO46
CONECT      C56    4 C46  C66  O56  H56
CONECT      C66    4 C56  O66  H66 H66A
CONECT      O66    2 C66 HO66
CONECT      O56    2 C16  C56
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45 HO45
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O17  H65 H65A
CONECT      O17    2 C65  C17
CONECT      C17    4 O17  C27  O57  H17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  O37  C47  H37
CONECT      O37    2 C37 HO37
CONECT      C47    4 C37  O47  C57  H47
CONECT      O47    2 C47 HO47
CONECT      C57    4 C47  O57  C67  H57
CONECT      O57    2 C17  C57
CONECT      C67    4 C57  O67  H67 H67A
CONECT      O67    2 C67 HO67
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     H81B    1 C81
CONECT     HN21    1 N21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H41    1 C41
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT      H13    1 C13
CONECT      H53    1 C53
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO63    1 O63
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HO64    1 O64
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H24    1 C24
CONECT     HN24    1 N24
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT     H84B    1 C84
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     HO26    1 O26
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H46    1 C46
CONECT     HO46    1 O46
CONECT      H56    1 C56
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT     HO66    1 O66
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H55    1 C55
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H37    1 C37
CONECT     HO37    1 O37
CONECT      H47    1 C47
CONECT     HO47    1 O47
CONECT      H57    1 C57
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT     HO67    1 O67
END   
HET    M5G            162
HETNAM     M5G 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-al
HETNAM   2 M5G pha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1-
HETNAM   3 M5G >3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyrano
HETNAM   4 M5G syl-(1->6)]-beta-D-mannopyranosyl-(1->4)-2-(acetylamino
HETNAM   5 M5G )-2-deoxy-alpha-D-glucopyranose
FORMUL      M5G    C46 H78 N2 O36

RESIDUE   M5M     41
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      N2'    3 C6'  C2' HN'2
CONECT      C6'    3 N2'  C7'  O8'
CONECT      C7'    4 C6' H7'1 H7'2 H7'3
CONECT      O8'    1 C6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 N2'  C1'  C3'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HN'2    1 N2'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    M5M             41
HETNAM     M5M 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      M5M    C11 H17 N4 O8 P1

RESIDUE   M5P     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    3 C10  O2   O1
CONECT      O2     1 C12
CONECT      O1     2 C12  HO1
CONECT      C11    4 C10  S1  H111 H112
CONECT      S1     2 C11  HS1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HS1    1 S1
END   
HET    M5P             31
HETNAM     M5P (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
FORMUL      M5P    C12 H16 O2 S1

RESIDUE   M5S    108
CONECT      O25    2 C25 HO25
CONECT      C25    4 O25  C35  C15  H25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45 HO45
CONECT      C55    4 C45  C65  O05  H55
CONECT      C65    4 C55  O65  H65 H65A
CONECT      O65    2 C65 HO65
CONECT      O05    2 C55  C15
CONECT      C15    4 C25  O05  O15  H15
CONECT      O15    2 C15  C34
CONECT      C34    4 O15  C44  C24  H34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C24    4 C34  O24  C14  H24
CONECT      O24    2 C24 HO24
CONECT      C14    4 C24  O14  O04 H511
CONECT      O14    2 C14 H521
CONECT      O04    2 C14  C54
CONECT      C54    4 C44  O04  C64  H54
CONECT      C64    4 C54  O12  H64 H64A
CONECT      O12    2 C64  C12
CONECT      C12    4 O12  O02  C22  H12
CONECT      O02    2 C12  C52
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O13  C42  H32
CONECT      O13    2 C32  C13
CONECT      C13    4 O13  O03  C23  H13
CONECT      O03    2 C13  C53
CONECT      C53    4 O03  C63  C43  H53
CONECT      C63    4 C53  O63  H63 H63A
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C13  C33  O23  H23
CONECT      O23    2 C23 HO23
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42 HO42
CONECT      C52    4 O02  C42  C62  H52
CONECT      C62    4 C52  O11  H62 H62A
CONECT      O11    2 C62  C11
CONECT      C11    4 O11  O01  C21  H11
CONECT      O01    2 C11  C51
CONECT      C51    4 O01  C61  C41  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      C41    4 C51  O41  C31  H41
CONECT      O41    2 C41 HO41
CONECT      C31    4 C41  O31  C21  H31
CONECT      O31    2 C31 HO31
CONECT      C21    4 C11  C31  O21  H21
CONECT      O21    2 C21 HO21
CONECT      O63    2 C63 HO63
CONECT     HO25    1 O25
CONECT      H25    1 C25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H55    1 C55
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT     HO65    1 O65
CONECT      H15    1 C15
CONECT      H34    1 C34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT      H13    1 C13
CONECT      H53    1 C53
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H11    1 C11
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT     HO63    1 O63
CONECT     H511    1 C14
CONECT     H521    1 O14
END   
HET    M5S            108
HETSYN     M5S alpha-Man-(1->3)(alpha-Man-[1->6])-alpha-Man-(1->6)(alp
HETSYN   2 M5S ha-Man-[1->3])alpha-Man
HETNAM     M5S alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(
HETNAM   2 M5S 1->3)-[alpha-D-mannopyranosyl-(1->6)]-alpha-D-mannopyra
HETNAM   3 M5S nosyl-(1->6)]-alpha-D-mannopyranose
FORMUL      M5S    C30 H52 O26

RESIDUE   M5Z    104
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C16    3 C26  C45  C66
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN2A
CONECT      C26    3 C16  C36  H26
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C35    4 C45  CBJ  H35 H35A
CONECT      C36    3 C26  C46  H36
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  CBJ
CONECT      C45    4 C16  C35  H45 H45A
CONECT      C46    3 C36  C56  H46
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C56    3 C46  C66  H56
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61  CBJ
CONECT      C66    3 C16  C56  H66
CONECT      CBJ    4 C35  O41  O61  HBJ
CONECT      C12    4 C22  C62  N12  H12
CONECT      C22    4 C12  C32  H22 H22A
CONECT      C32    4 C22  C42  N32  H32
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  C62  O52  H52
CONECT      C62    4 C12  C52  O62  H62
CONECT      N12    3 C12 HN12 HN1A
CONECT      N32    3 C32 HN32 HN3A
CONECT      O52    2 C52  C13
CONECT      O62    2 C62 HO62
CONECT      C43    4 O43  C3'  C53  H43
CONECT      O43    2 C43  C13
CONECT      C13    4 O52  O43  C23  H13
CONECT      C23    4 C13  O23  C3'  H23
CONECT      O23    2 C23 HO23
CONECT      C3'    4 C43  C23  O33  H3'
CONECT      O33    2 C3'  C14
CONECT      C53    4 C43  O53  H53 H53A
CONECT      O53    2 C53 HO53
CONECT      C54    4 O54  C44  C64  H54
CONECT      O54    2 C54  C14
CONECT      C14    4 O33  O54  C24  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 HN24 HN2B
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C54  C34  O44  H44
CONECT      O44    2 C44 HO44
CONECT      C64    4 C54  N64  H64 H64A
CONECT      N64    3 C64 HN64 HN6A
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT      H51    1 C51
CONECT      H56    1 C56
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H66    1 C66
CONECT      HBJ    1 CBJ
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT     HO62    1 O62
CONECT      H43    1 C43
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H3'    1 C3'
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     HO53    1 O53
CONECT      H54    1 C54
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HN24    1 N24
CONECT     HN2B    1 N24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HN64    1 N64
CONECT     HN6A    1 N64
END   
HET    M5Z            104
HETNAM     M5Z (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d
HETNAM   2 M5Z ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3
HETNAM   3 M5Z -hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenyl
HETNAM   4 M5Z propylidene]-alpha-D-glucopyranoside
FORMUL      M5Z    C32 H53 N5 O14

RESIDUE   M60     89
CONECT      C11    3 O11  O21  N1
CONECT      O11    1 C11
CONECT      O21    2 C11  C21
CONECT      C21    4 O21  C31  H21 H21A
CONECT      C31    3 C21  C81  C41
CONECT      C81    3 C31  C71  H81
CONECT      C71    3 C81  C61  H71
CONECT      C61    3 C71  C51  H61
CONECT      C51    3 C61  C41  H51
CONECT      C41    3 C31  C51  H41
CONECT      N1     3 C11  CA2  HN1
CONECT      CA2    4 N1   C20  CB2  HA2
CONECT      C20    3 CA2  O2   N3
CONECT      O2     1 C20
CONECT      CB2    4 CA2  CG2  HB2 HB2A
CONECT      CG2    4 CB2  CD2  HG2 HG2A
CONECT      CD2    3 CG2  OZ1  OZ2
CONECT      OZ1    1 CD2
CONECT      OZ2    2 CD2 HOZ2
CONECT      N3     3 C20  CA3  HN3
CONECT      CA3    4 N3   C30  CB3  HA3
CONECT      C30    3 CA3  O3   N4
CONECT      O3     1 C30
CONECT      CB3    4 CA3  CZ1  CZ2  HB3
CONECT      CZ1    4 CB3  HZ1 HZ1A HZ1B
CONECT      CZ2    4 CB3  HZ2 HZ2A HZ2B
CONECT      N4     3 C30  N5   HN4
CONECT      N5     3 N4   C12  C16
CONECT      O5     1 C1
CONECT      O6     1 C16
CONECT      O7     2 C17  HO7
CONECT      O8     1 C17
CONECT      O9     2 C2   HO9
CONECT      C3     4 C16  C2   H10 H10A
CONECT      C12    4 N5   C17  H12 H12A
CONECT      C1     3 O5   C2   N6
CONECT      C16    3 N5   O6   C3
CONECT      C17    3 O7   O8   C12
CONECT      C2     4 O9   C3   C1   H94
CONECT      C44    3 C34  C54  C77
CONECT      C34    3 C44  C23  H34
CONECT      C23    3 C34  C13  H23
CONECT      C13    3 C23  C64  H13
CONECT      C64    3 C13  C54  H64
CONECT      C54    3 C44  C64  H54
CONECT      C77    4 C44  C14  H77 H77A
CONECT      C14    4 C77  N6   H14 H14A
CONECT      N6     3 C1   C14  HN6
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H81    1 C81
CONECT      H71    1 C71
CONECT      H61    1 C61
CONECT      H51    1 C51
CONECT      H41    1 C41
CONECT      HN1    1 N1
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HOZ2    1 OZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HZ1    1 CZ1
CONECT     HZ1A    1 CZ1
CONECT     HZ1B    1 CZ1
CONECT      HZ2    1 CZ2
CONECT     HZ2A    1 CZ2
CONECT     HZ2B    1 CZ2
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      HO9    1 O9
CONECT      H10    1 C3
CONECT     H10A    1 C3
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H94    1 C2
CONECT      H34    1 C34
CONECT      H23    1 C23
CONECT      H13    1 C13
CONECT      H64    1 C64
CONECT      H54    1 C54
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN6    1 N6
END   
HET    M60             89
HETSYN     M60 Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph
HETNAM     M60 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-
HETNAM   2 M60 oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-o
HETNAM   3 M60 xo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamin
HETNAM   4 M60 o)pentanoic acid
FORMUL      M60    C32 H41 N5 O11

RESIDUE   M61     72
CONECT      C      3 C1   C4   C14
CONECT      N      2 C1   C2
CONECT      O      1 C9
CONECT      S      4 N16  O18  O19  N20
CONECT      C1     3 C    N    H1
CONECT      C2     3 N    C3   C5
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C    C3   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 O    C3   C8
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N20
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C    C27  C30
CONECT      C15    4 N16  H15 H15A H15B
CONECT      N16    3 S    C15  C17
CONECT      C17    4 N16  C21  H17 H17A
CONECT      O18    1 S
CONECT      O19    1 S
CONECT      N20    3 S    C12 HN20
CONECT      C21    4 C17  C22  O26  H21
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C21  C25
CONECT      C27    3 C14  N28  H27
CONECT      N28    3 C27  N29  C31
CONECT      N29    2 N28  C30
CONECT      C30    3 C14  N29  H30
CONECT      C31    4 N28  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  C35 HN34
CONECT      C35    4 N34  C36  H35 H35A
CONECT      C36    4 C31  C35  H36 H36A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    M61             72
HETNAM     M61 N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-
HETNAM   2 M61 (piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohep
HETNAM   3 M61 ta[1,2-b]pyridin-7-yl}sulfuric diamide
FORMUL      M61    C28 H32 N6 O5 S1

RESIDUE   M66    110
CONECT      C1     3 O2   N3   N17
CONECT      O2     1 C1
CONECT      N3     3 C1   C6   HN3
CONECT      O4     1 C11
CONECT      N5     3 C11  C15  C16
CONECT      C6     4 N3   C7   C16  H6
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    3 O4   N5   C12
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N5   C14  H15 H15A
CONECT      C16    4 N5   C6   H16 H16A
CONECT      N17    3 C1   C18 HN17
CONECT      C18    4 N17  C19  C28  H18
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  C22  H20 H20A
CONECT      C21    4 C19  C23  H21 H21A
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C21  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C18  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31  C32
CONECT      C31    4 N30  C34  H31 H31A
CONECT      C32    4 N30  C33  C38  H32
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C31  C33  C35  H34
CONECT      C35    4 C33  C34  C36  C37
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C38    3 C32  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  C46  H41
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  H44 H44A H44B
CONECT      O45    1 C46
CONECT      C46    3 C41  O45  C52
CONECT      O47    1 C52
CONECT      N48    3 C49  C52 HN48
CONECT      C49    4 N48  C50  H49 H49A
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  H51 H51A
CONECT      C52    3 C46  O47  N48
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT     HN48    1 N48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
END   
HET    M66            110
HETNAM     M66 (1R,2S,5S)-3-{(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[({(
HETNAM   2 M66 1S)-2,2-dimethyl-1-[(2-oxopiperidin-1-yl)methyl]propyl}
HETNAM   3 M66 carbamoyl)amino]acetyl}-6,6-dimethyl-N-{(1S)-1-[oxo(pro
HETNAM   4 M66 p-2-en-1-ylamino)acetyl]butyl}-3-azabicyclo[3.1.0]hexan
HETNAM   5 M66 e-2-carboxamide
FORMUL      M66    C40 H58 N6 O6

RESIDUE   M67     72
CONECT      C1     4 C2   H23 H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   N4  H31C H32C
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   O6   C7
CONECT      O6     1 C5
CONECT      C7     4 C5   N8  H71C H72C
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C11  C17  H9
CONECT      C11    4 C9   C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C17    3 C9   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C22
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N19  C21  C24  H22
CONECT      C24    3 C22  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    3 C31  N35  N36
CONECT      N35    2 C34  H35
CONECT      N36    3 C34 H361 H362
CONECT      H23    1 C1
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 N4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H8     1 N8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H35    1 N35
CONECT     H361    1 N36
CONECT     H362    1 N36
END   
HET    M67             72
HETNAM     M67 (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{
HETNAM   2 M67 [2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CA
HETNAM   3 M67 RBOXAMIDE
FORMUL      M67    C25 H38 N6 O3

RESIDUE   M6D     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    M6D             29
HETSYN     M6D beta-D-mannose-6-phosphate
HETNAM     M6D 6-O-phosphono-beta-D-mannopyranose
FORMUL      M6D    C6 H13 O9 P1

RESIDUE   M6P     29
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    M6P             29
HETNAM     M6P ALPHA-D-MANNOSE-6-PHOSPHATE
FORMUL      M6P    C6 H13 O9 P1

RESIDUE   M6R     32
CONECT      O61    2 P6  HO61
CONECT      P6     4 O61  O62  O63  O6
CONECT      O62    1 P6
CONECT      O63    2 P6  HO63
CONECT      O6     2 P6   C6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   N2   C1   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
xxCONECT     HO61    1 O61
xxCONECT     HO63    1 O63
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
END   
HET    M6R             32
HETNAM     M6R 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL
FORMUL      M6R    C6 H16 N1 O8 P1

RESIDUE   M6S     66
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      N7     3 C8   C28  H7
CONECT      C8     4 C1   N7   C9   H8
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C20  N24  N25
CONECT      N24    2 C23  H24
CONECT      N25    3 C23 H251 H252
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  O30  N2
CONECT      O30    1 C29
CONECT      C10    4 N2  H101 H102 H103
CONECT      N2     3 C29  C10  H2
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H12    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H2     1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    M6S             66
HETNAM     M6S (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh
HETNAM   2 M6S exyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]et
HETNAM   3 M6S hanoyl]azetidine-2-carboxamide
FORMUL      M6S    C23 H34 N6 O3

RESIDUE   M6T     47
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  CM6
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      CM6    4 C6' HM61 HM62 HM63
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    1 PB
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    M6T             47
HETNAM     M6T 6'-METHYL-THIAMIN DIPHOSPHATE
FORMUL      M6T    C13 H20 N4 O7 P2 S1

RESIDUE   M73     79
CONECT      O22    1 C21
CONECT      C21    3 O22  O23  N20
CONECT      O23    2 C21  C22
CONECT      C22    4 O23  C23  H1   H2
CONECT      C23    4 C22  C24  C25  H3
CONECT      C24    4 C23  H4   H5   H6
CONECT      C25    3 C23  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25  C28
CONECT      C28    4 O27  H7   H8   H9
CONECT      N20    3 C21  C19  H10
CONECT      C19    4 N20  C32  C17  H11
CONECT      C32    4 C19  C38  H12  H13
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H14
CONECT      C36    3 C37  C35  H15
CONECT      C35    3 C36  C34  H16
CONECT      C34    3 C35  C33  H17
CONECT      C33    3 C38  C34  H18
CONECT      C17    4 C19  O18  C16  H19
CONECT      O18    2 C17  H20
CONECT      C16    4 C17  N11  H21  H22
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13  H23  H24
CONECT      C13    4 C12  C14  C15  H25
CONECT      C14    4 C13  H26  H27  H28
CONECT      C15    4 C13  C18  H29  H30
CONECT      C18    4 C15  H31  H32  H33
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H34
CONECT      C3     3 C4   C2   H35
CONECT      C6     3 C5   C7   H36
CONECT      C7     3 C6   C2   H37
CONECT      C2     3 C3   C7   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H38  H39  H40
CONECT      H1     1 C22
CONECT      H2     1 C22
CONECT      H3     1 C23
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C24
CONECT      H7     1 C28
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 N20
CONECT      H11    1 C19
CONECT      H12    1 C32
CONECT      H13    1 C32
CONECT      H14    1 C37
CONECT      H15    1 C36
CONECT      H16    1 C35
CONECT      H17    1 C34
CONECT      H18    1 C33
CONECT      H19    1 C17
CONECT      H20    1 O18
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C4
CONECT      H35    1 C3
CONECT      H36    1 C6
CONECT      H37    1 C7
CONECT      H38    1 C1
CONECT      H39    1 C1
CONECT      H40    1 C1
END   
HET    M73             79
HETNAM     M73 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl
HETNAM   2 M73 )sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl
HETNAM   3 M73 ]carbamoyl}oxy)-2-methylpropanoate
FORMUL      M73    C28 H40 N2 O8 S1

RESIDUE   M76     37
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C12
CONECT      N3     3 C2   C4   H1
CONECT      C4     4 N3   C5   H2   H3
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C7   C10  F9
CONECT      C10    3 C8   C11  H6
CONECT      C11    3 C5   C10  H7
CONECT      C12    3 C2   C13  C24
CONECT      C13    3 C12  O14  N15
CONECT      O14    2 C13  H8
CONECT      N15    3 C13  O16  C17
CONECT      O16    2 N15  H9
CONECT      C17    3 N15  O18  C19
CONECT      O18    1 C17
CONECT      C19    3 C17  C20  C24
CONECT      C20    3 C19  C21  H10
CONECT      C21    3 C20  C22  H11
CONECT      C22    3 C21  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C24    3 C12  C19  C23
CONECT      F9     1 C8
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H9     1 O16
CONECT      H10    1 C20
CONECT      H11    1 C21
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H8     1 O14
END   
HET    M76             37
HETNAM     M76 N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoqu
HETNAM   2 M76 inoline-4-carboxamide
FORMUL      M76    C17 H13 F1 N2 O4

RESIDUE   M77     37
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N4   C5
CONECT      O2     1 S1
CONECT      N4     3 S1   C22  C15
CONECT      C22    4 N4   C21 H221 H222
CONECT      C21    4 C22  N17 H211 H212
CONECT      N17    3 C21  C16  H17
CONECT      C16    4 N17  C20 H161 H162
CONECT      C20    4 C16  C15 H201 H202
CONECT      C15    4 N4   C20 H151 H152
CONECT      C5     3 S1   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   N13  H14
CONECT      N13    2 C14  C12
CONECT      C12    3 C11  N13  H12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    M77             37
HETSYN     M77 Fasudil, (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
HETNAM     M77 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE
FORMUL      M77    C14 H17 N3 O2 S1

RESIDUE   M7B     33
CONECT      P      4 O7   O8   O9   O10
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H3
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 C4   C6   O5   H8
CONECT      C6     4 C5   O6   C7   H9
CONECT      O6     2 C6   H10
CONECT      C7     4 C6   O7   H11  H12
CONECT      O7     2 P    C7
CONECT      O8     2 P    H13
CONECT      O9     2 P    H14
CONECT      O10    1 P
CONECT      O1     2 C1   H15
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O2
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 C7
CONECT      H12    1 C7
xxCONECT      H13    1 O8
xxCONECT      H14    1 O9
CONECT      H15    1 O1
END   
HET    M7B             33
HETNAM     M7B 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose
FORMUL      M7B    C7 H15 O10 P1

RESIDUE   M7G     48
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    M7G             48
HETNAM     M7G 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      M7G    C11 H19 N5 O11 P2

RESIDUE   M7M     54
CONECT      OAX    2 PAZ HOAX
CONECT      OAY    2 PAZ HOAY
CONECT      PAZ    4 OAX  OAY  OBA  OBD
CONECT      OBA    1 PAZ
CONECT      OBB    1 CBF
CONECT      CBC    4 NBH  HBC HBCA HBCB
CONECT      OBD    2 PAZ  PBK
CONECT      NBE    2 CBF  CBM
CONECT      CBF    3 OBB  NBE  CBG
CONECT      CBG    3 CBF  NBH  CBO
CONECT      NBH    3 CBC  CBG  CBI
CONECT      CBI    4 NBH  NBP  HBI  H23
CONECT      OBJ    2 PBK HOBJ
CONECT      PBK    4 OBD  OBJ  OBL  OBU
CONECT      OBL    1 PBK
CONECT      CBM    3 NBE  NBN  NBV
CONECT      NBN    3 CBM  CBO HNBN
CONECT      CBO    3 CBG  NBN  NBP
CONECT      NBP    3 CBI  CBO  CBQ
CONECT      CBQ    4 NBP  OBR  CBX  HBQ
CONECT      OBR    2 CBQ  CBS
CONECT      CBS    4 OBR  CBT  CBY  HBS
CONECT      CBT    4 CBS  OBU  HBT HBTA
CONECT      OBU    2 PBK  CBT
CONECT      NBV    3 CBM  CBW  CBZ
CONECT      CBW    4 NBV  HBW HBWA HBWB
CONECT      CBX    4 CBQ  CBY  OCA  HBX
CONECT      CBY    4 CBS  CBX  OCB  HBY
CONECT      CBZ    4 NBV  HBZ HBZA HBZB
CONECT      OCA    2 CBX HOCA
CONECT      OCB    2 CBY HOCB
xxCONECT     HOAX    1 OAX
xxCONECT     HOAY    1 OAY
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HBI    1 CBI
xxCONECT     HOBJ    1 OBJ
CONECT     HNBN    1 NBN
CONECT      HBQ    1 CBQ
CONECT      HBS    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT     HBWB    1 CBW
CONECT      HBX    1 CBX
CONECT      HBY    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT     HBZB    1 CBZ
CONECT     HOCA    1 OCA
CONECT     HOCB    1 OCB
CONECT      H23    1 CBI
END   
HET    M7M             54
HETNAM     M7M N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
FORMUL      M7M    C13 H23 N5 O11 P2

RESIDUE   M7P     33
CONECT      O10    2 P    H10
CONECT      P      4 O10  O8   O9   O7
CONECT      O8     1 P
CONECT      O9     2 P    HO9
CONECT      O7     2 P    C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
xxCONECT      H10    1 O10
xxCONECT      HO9    1 O9
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    M7P             33
HETNAM     M7P D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE
FORMUL      M7P    C7 H15 O10 P1

RESIDUE   M7R     85
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C5   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C9   C12
CONECT      C4     3 C3   C51  C55
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C8   N99  H15 H15A
CONECT      C17    3 C19  C87  H17
CONECT      C19    3 C17  C98  H19
CONECT      C22    3 C87  C99  H22
CONECT      C23    4 C24  C25  C26  C98
CONECT      C24    4 C23  C27  H24 H24A
CONECT      C25    4 C23  C28  H25 H25A
CONECT      C26    4 C23  C29  H26 H26A
CONECT      C27    4 C24  C30  C31  H27
CONECT      C28    4 C25  C30  C32  H28
CONECT      C29    4 C26  C31  C32  H29
CONECT      C30    4 C27  C28  H30 H30A
CONECT      C31    4 C27  C29  H31 H31A
CONECT      C32    4 C28  C29  H32 H32A
CONECT      C51    3 C4   C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C4   C54  H55
CONECT      C87    3 C17  C22  C97
CONECT      C97    3 C87  N99  O99
CONECT      C98    3 C19  C23  C99
CONECT      C99    3 C22  C98  H99
CONECT      N99    3 C15  C97 HN99
CONECT      O99    1 C97
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H99    1 C99
CONECT     HN99    1 N99
END   
HET    M7R             85
HETNAM     M7R (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo
HETNAM   2 M7R [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe
HETNAM   3 M7R nyl)propanoic acid
FORMUL      M7R    C37 H43 N1 O4

RESIDUE   M7S     85
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C5   H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C9   C12
CONECT      C4     3 C3   C51  C55
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 O3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 O3   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C8   N99  H15 H15A
CONECT      C17    3 C19  C87  H17
CONECT      C19    3 C17  C98  H19
CONECT      C22    3 C87  C99  H22
CONECT      C23    4 C24  C25  C26  C98
CONECT      C24    4 C23  C27  H24 H24A
CONECT      C25    4 C23  C28  H25 H25A
CONECT      C26    4 C23  C29  H26 H26A
CONECT      C27    4 C24  C30  C31  H27
CONECT      C28    4 C25  C30  C32  H28
CONECT      C29    4 C26  C31  C32  H29
CONECT      C30    4 C27  C28  H30 H30A
CONECT      C31    4 C27  C29  H31 H31A
CONECT      C32    4 C28  C29  H32 H32A
CONECT      C51    3 C4   C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C4   C54  H55
CONECT      C87    3 C17  C22  C97
CONECT      C97    3 C87  N99  O99
CONECT      C98    3 C19  C23  C99
CONECT      C99    3 C22  C98  H99
CONECT      N99    3 C15  C97 HN99
CONECT      O99    1 C97
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H99    1 C99
CONECT     HN99    1 N99
END   
HET    M7S             85
HETNAM     M7S (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo
HETNAM   2 M7S [3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phe
HETNAM   3 M7S nyl)propanoic acid
FORMUL      M7S    C37 H43 N1 O4

RESIDUE   M7U    122
CONECT      C      4 C1   H    HA   HB
CONECT      O      1 C15
CONECT      P      4 O4   O5   O6   O7
CONECT      C1     4 C    C2   H1   H1A
CONECT      O1     2 C15  C16
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C17  C18
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     1 C18
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 P    C37
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     1 P
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 P    H6P
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 P    H7P
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 O    O1   C14
CONECT      C16    4 O1   C17  C37  H16
CONECT      C17    4 O2   C16  H17 H17A
CONECT      C18    3 O2   O3   C19
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 O4   C16  H37 H37A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
xxCONECT      H6P    1 O6
xxCONECT      H7P    1 O7
END   
HET    M7U            122
HETNAM     M7U (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoy
HETNAM   2 M7U l]oxy}propyl phosphate
FORMUL      M7U    C38 H75 O8 P1

RESIDUE   M80     59
CONECT      C1B    3 O1B  C2B  OXT
CONECT      O1B    1 C1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  CB1 H3B1 H3B2
CONECT      CB1    3 C3B  CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB5  CB3  NB4
CONECT      NB4    3 CB4  C4B  HB4
CONECT      C4B    3 NB4  O4B  CW
CONECT      O4B    1 C4B
CONECT      CW     4 C4B  CW1  NW   HW
CONECT      CW1    4 CW   CW2 HW11 HW12
CONECT      CW2    3 CW1  CW3  CW7
CONECT      CW3    3 CW2  CW4  HW3
CONECT      CW4    3 CW3  CW5  HW4
CONECT      CW5    3 CW4  CW6  HW5
CONECT      CW6    3 CW5  CW7  HW6
CONECT      CW7    3 CW2  CW6  HW7
CONECT      NW     3 CW   CY   HA
CONECT      CY     3 NW   OY1  OY2
CONECT      OY1    1 CY
CONECT      OY2    2 CY   CZ
CONECT      CZ     4 OY2  CZ1 HZ1C HZ2C
CONECT      CZ1    3 CZ   CZ2  CZ6
CONECT      CZ2    3 CZ1  CZ3  HZ2
CONECT      CZ3    3 CZ2  CZ4  HZ3
CONECT      CZ4    3 CZ3  CZ5  HZ4
CONECT      CZ5    3 CZ4  CZ6  HZ5
CONECT      CZ6    3 CZ1  CZ5  HZ6
CONECT      OXT    2 C1B  HXT
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      HXT    1 OXT
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      HB6    1 CB6
CONECT      HB2    1 CB2
CONECT      HB5    1 CB5
CONECT      HB3    1 CB3
CONECT      HB4    1 NB4
CONECT      HW     1 CW
CONECT     HW11    1 CW1
CONECT     HW12    1 CW1
CONECT      HA     1 NW
CONECT      HW3    1 CW3
CONECT      HW7    1 CW7
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT      HW6    1 CW6
CONECT     HZ1C    1 CZ
CONECT     HZ2C    1 CZ
CONECT      HZ2    1 CZ2
CONECT      HZ6    1 CZ6
CONECT      HZ3    1 CZ3
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
END   
HET    M80             59
HETNAM     M80 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHE
HETNAM   2 M80 NYL]PROPANOIC ACID
FORMUL      M80    C26 H26 N2 O5

RESIDUE   M84     35
CONECT      O4B    1 C4B
CONECT      C4B    3 O4B  CW2  NB4
CONECT      CW2    3 C4B  CW3  CW7
CONECT      CW3    3 CW2  CW4  HW3
CONECT      CW4    3 CW3  CW5  HW4
CONECT      CW5    3 CW4  CW6  HW5
CONECT      CW6    3 CW5  CW7  HW6
CONECT      CW7    3 CW2  CW6  HW7
CONECT      NB4    3 C4B  CB4  HB4
CONECT      CB4    3 NB4  CB3  CB5
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB2  CB6  C3B
CONECT      C3B    4 CB1  C2B H3B1 H3B2
CONECT      C2B    4 C3B  C1B H2B1 H2B2
CONECT      C1B    3 C2B  O1B  OXT
CONECT      O1B    1 C1B
CONECT      OXT    2 C1B  HXT
CONECT      HB4    1 NB4
CONECT      HW3    1 CW3
CONECT      HW7    1 CW7
CONECT      HW4    1 CW4
CONECT      HW5    1 CW5
CONECT      HW6    1 CW6
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      HXT    1 OXT
END   
HET    M84             35
HETNAM     M84 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID
FORMUL      M84    C16 H15 N1 O3

RESIDUE   M86     80
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C2   H2
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C7   C3   O1
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H5   H6   H7
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  C18  H14  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      C16    4 N11  C17  H19  H20
CONECT      C17    4 C16  O18  C19  H21
CONECT      O18    2 C17  H22
CONECT      C19    4 C17  C32  N20  H23
CONECT      C32    4 C19  C38  H24  H25
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H26
CONECT      C36    3 C37  C35  H27
CONECT      C35    3 C36  C34  H28
CONECT      C34    3 C35  C33  H29
CONECT      C33    3 C38  C34  H30
CONECT      N20    3 C19  C21  H31
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C22
CONECT      C22    4 O23  C23  H32  H33
CONECT      C23    4 C22  N24  H34  H35
CONECT      N24    3 C23  C25  C28
CONECT      C25    4 N24  C26  H36  H37
CONECT      C28    3 N24  O29  N27
CONECT      O29    1 C28
CONECT      N27    3 C28  C26  H38
CONECT      C26    4 C25  N27  H39  H40
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 O18
CONECT      H23    1 C19
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C37
CONECT      H27    1 C36
CONECT      H28    1 C35
CONECT      H29    1 C34
CONECT      H30    1 C33
CONECT      H31    1 N20
CONECT      H32    1 C22
CONECT      H33    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C25
CONECT      H37    1 C25
CONECT      H38    1 N27
CONECT      H39    1 C26
CONECT      H40    1 C26
END   
HET    M86             80
HETNAM     M86 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[
HETNAM   2 M86 (4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-
HETNAM   3 M86 phenylbutan-2-yl]carbamate
FORMUL      M86    C28 H40 N4 O7 S1

RESIDUE   M8B    101
CONECT      C19    4 O5  H191 H192 H193
CONECT      O5     2 C19  C18
CONECT      C18    3 O5   O4   N4
CONECT      O4     1 C18
CONECT      N4     3 C18  C13  H4
CONECT      C13    4 N4   C14  C12  H13
CONECT      C14    4 C13  C16  C17  C15
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      C15    4 C14 H151 H152 H153
CONECT      C12    3 C13  O3   N3
CONECT      O3     1 C12
CONECT      N3     3 C12  N2   H3
CONECT      N2     3 N3   C10  C9
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    3 C10  C20  C24
CONECT      C20    3 C11  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  H24
CONECT      C9     4 N2   C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C1  H71C H72C
CONECT      C1     4 C7   C25  O1   C2
CONECT      C25    4 C1   C26 H251 H252
CONECT      O1     2 C1   H1
CONECT      C2     3 C1   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C3   HA
CONECT      C3     4 N1   C4   C34  HB
CONECT      C4     4 C3   C6   C35  C5
CONECT      C6     4 C4  H61C H62C H63C
CONECT      C35    4 C4  H351 H352 H353
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C34    3 C3   O6   N5
CONECT      O6     1 C34
CONECT      N5     3 C34  C37  H5
CONECT      C37    4 N5   C36 H371 H372
CONECT      C36    3 C37  C33  H36
CONECT      C33    3 C36  C32  H33
CONECT      C32    4 C33  C29 H321 H322
CONECT      C29    3 C32  C28  C30
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  C31
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C29  C31  H30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H3     1 N3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 O1
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HA     1 N1
CONECT      HB     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H5     1 N5
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H36    1 C36
CONECT      H33    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H31    1 C31
END   
HET    M8B            101
HETNAM     M8B methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8
HETNAM   2 M8B S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)
HETNAM   3 M8B -6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetrae
HETNAM   4 M8B n-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene
HETNAM   5 M8B -butan-2-yl]carbamate
FORMUL      M8B    C37 H52 Br1 N5 O6

RESIDUE   M8C     26
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O4     2 C4   HO4
CONECT      C5     4 C6   O5   C4   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   CH3
CONECT      CH3    4 O6B HH31 HH32 HH33
CONECT      O5     2 C1   C5
CONECT      C4     4 C3   O4   C5   H4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HO1    1 O1
END   
HET    M8C             26
HETSYN     M8C ALPHA-D-GALACTOPYRANURONIC METHYL ESTER; (2S,3R,4S,5R,6
HETSYN   2 M8C S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CA
HETSYN   3 M8C RBOXYLATE
HETNAM     M8C METHYL ALPHA-D-GALACTOPYRANURONATE
FORMUL      M8C    C7 H12 O7

RESIDUE   M8E     55
CONECT      N1     3 O1   HN1 HN1A
CONECT      O1     2 N1   C4
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C7     4 C6   N2   H7   H7A
CONECT      N2     3 C7   C8   C5'
CONECT      C8     4 N2   H8   H8A  H8B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N6   C2'  H1'
CONECT      N6     3 C1'  C13  C12
CONECT      C13    3 N6   N3   C11
CONECT      N3     2 C13  C9
CONECT      C9     3 N3   N4   H9
CONECT      N4     2 C9   C10
CONECT      C10    3 N4   N7   C11
CONECT      N7     3 C10  HN7 HN7A
CONECT      C11    3 C13  C10  N5
CONECT      N5     2 C11  C12
CONECT      C12    3 N6   N5   C14
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 O1   C5   H4   H4A
CONECT      C15    3 C14  H15 H15A
CONECT      C14    3 C12  C15  H14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H9     1 C9
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
END   
HET    M8E             55
HETNAM     M8E 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-etheny
HETNAM   2 M8E ladenosine
FORMUL      M8E    C17 H27 N7 O4

RESIDUE   M8F     50
CONECT      C8     3 O9   C7   N10
CONECT      O9     1 C8
CONECT      O4     1 C2
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C2     3 O4   C1   O3
CONECT      C1     4 C2   C5   N1   H1
CONECT      C5     4 C1   C6   H5   H5A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      N1     3 C1   HN1 HN1A
CONECT      O3     2 C2   HO3
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C14  C12  H11
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      C12    4 C11  S13  H12 H12A
CONECT      S13    2 C12 HS13
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C22  C18  H17
CONECT      C22    3 C17  O24  O23
CONECT      O24    1 C22
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  S20  H19 H19A
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  H21 H21A H21B
CONECT      O23    2 C22 HO23
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO3    1 O3
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HS13    1 S13
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HO23    1 O23
END   
HET    M8F             50
HETSYN     M8F L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine
HETNAM     M8F N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methi
HETNAM   2 M8F onine
FORMUL      M8F    C14 H25 N3 O6 S2

RESIDUE   M8M     48
CONECT      N1     3 O2   HN1 HN1A
CONECT      O2     2 N1   C4
CONECT      C4     4 O2   C5   H4   H4A
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    M8M             48
HETNAM     M8M 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyl
HETNAM   2 M8M adenosine
FORMUL      M8M    C14 H23 N7 O4

RESIDUE   M8O     22
CONECT      C1     3 C3   C7   H1
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O2     2 C3   HO2
CONECT      C3     3 C1   O2   O4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     1 C3
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C50  H6   H6A
CONECT      O6     1 C50
CONECT      C7     3 C1   C50  H7
CONECT      C50    3 C6   O6   C7
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
END   
HET    M8O             22
HETNAM     M8O 4-Maleylacetoacetic acid
FORMUL      M8O    C8 H8 O6

RESIDUE   M8Y     98
CONECT      C1     4 O1   C2   C7   C25
CONECT      N1     3 C2   C3   HN1
CONECT      O1     2 C1   HO1
CONECT      BR1    1 C22
CONECT      C2     3 C1   N1   O2
CONECT      N2     3 N3   C9   C10
CONECT      O2     1 C2
CONECT      C3     4 N1   C4   C34  H3
CONECT      N3     3 N2   C12  HN3
CONECT      O3     1 C12
CONECT      C4     4 C3   C5   C35  H4
CONECT      N4     3 C13  C18  HN4
CONECT      O4     1 C18
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      N5     3 C34  C37  HN5
CONECT      O5     2 C18  C19
CONECT      O6     1 C34
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N2   C8   H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    3 C10  C20  C24
CONECT      C12    3 N3   O3   C13
CONECT      C13    4 N4   C12  C14  H13
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    3 N4   O4   O5
CONECT      C19    4 O5   H19 H19A H19B
CONECT      C20    3 C11  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 BR1  C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C11  C23  H24
CONECT      C25    4 C1   C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    4 C29  C33  H32 H32A
CONECT      C33    3 C32  C36  H33
CONECT      C34    3 C3   N5   O6
CONECT      C35    4 C4   H35 H35A H35B
CONECT      C36    3 C33  C37  H36
CONECT      C37    4 N5   C36  H37 H37A
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    M8Y             98
HETNAM     M8Y methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8
HETNAM   2 M8Y S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-y
HETNAM   3 M8Y l-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-t
HETNAM   4 M8Y etraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanyl
HETNAM   5 M8Y idene-butan-2-yl]carbamate
FORMUL      M8Y    C36 H50 Br1 N5 O6

RESIDUE   M90     95
CONECT      C1     4 N1   C2   C3   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 C6
CONECT      S1     2 C17  C18
CONECT      C2     4 C1   C4   H2   H2A
CONECT      N2     3 C4   C5   C6
CONECT      O2     2 C6   C7
CONECT      C3     4 C1   C5   H3   H3A
CONECT      N3     3 C8   C16  HN3
CONECT      O3     1 C8
CONECT      C4     4 C2   N2   H4   H4A
CONECT      N4     3 C19  C20  HN4
CONECT      O4     1 C19
CONECT      C5     4 N2   C3   H5   H5A
CONECT      N5     2 C32  C33
CONECT      O5     2 C28  HO5
CONECT      C6     3 O1   N2   O2
CONECT      O6     2 C29  C30
CONECT      C7     4 O2   C8   C9   H7
CONECT      C8     3 N3   O3   C7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 N3   C17  C19  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S1   H18 H18A H18B
CONECT      C19    3 N4   O4   C16
CONECT      C20    4 N4   C21  C28  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C24    4 C22  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C27    4 C25  C26  H27 H27A
CONECT      C28    4 O5   C20  C29  H28
CONECT      C29    4 O6   C28  H29 H29A
CONECT      C30    3 O6   C31  C34
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 N5   C31  H32
CONECT      C33    3 N5   C34  H33
CONECT      C34    3 C30  C33  H34
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    M90             95
HETNAM     M90 (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyr
HETNAM   2 M90 idin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxo
HETNAM   3 M90 propan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopip
HETNAM   4 M90 eridine-1-carboxylate
FORMUL      M90    C34 H49 N5 O6 S1

RESIDUE   M91     95
CONECT      C1     4 N1   C2   C3   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 C6
CONECT      S1     2 C17  C18
CONECT      C2     4 C1   C4   H2   H2A
CONECT      N2     3 C4   C5   C6
CONECT      O2     2 C6   C7
CONECT      C3     4 C1   C5   H3   H3A
CONECT      N3     3 C8   C16  HN3
CONECT      O3     1 C8
CONECT      C4     4 C2   N2   H4   H4A
CONECT      N4     3 C19  C20  HN4
CONECT      O4     1 C19
CONECT      C5     4 N2   C3   H5   H5A
CONECT      N5     3 C29  C30  C34
CONECT      O5     2 C28  HO5
CONECT      C6     3 O1   N2   O2
CONECT      O6     1 C30
CONECT      C7     4 O2   C8   C9   H7
CONECT      C8     3 N3   O3   C7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C13  C14  H15
CONECT      C16    4 N3   C17  C19  H16
CONECT      C17    4 S1   C16  H17 H17A
CONECT      C18    4 S1   H18 H18A H18B
CONECT      C19    3 N4   O4   C16
CONECT      C20    4 N4   C21  C28  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22  C25  H23 H23A
CONECT      C24    4 C22  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C27  H26 H26A
CONECT      C27    4 C25  C26  H27 H27A
CONECT      C28    4 O5   C20  C29  H28
CONECT      C29    4 N5   C28  H29 H29A
CONECT      C30    3 N5   O6   C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 N5   C33  H34
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    M91             95
HETNAM     M91 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-o
HETNAM   2 M91 xopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)
HETNAM   3 M91 -1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-am
HETNAM   4 M91 inopiperidine-1-carboxylate
FORMUL      M91    C34 H49 N5 O6 S1

RESIDUE   M97     44
CONECT      C1     4 C4   C6   C7   H1
CONECT      N1     3 C5   C9   HN1
CONECT      O1     1 C7
CONECT      C2     3 C3   C6   C20
CONECT      N2     3 C7   C8   HN2
CONECT      O2     1 C8
CONECT      C3     3 C2   N3   H3
CONECT      N3     3 C3   C18  C19
CONECT      C4     3 C1   C5   C10
CONECT      C5     3 N1   C4   H5
CONECT      C6     4 C1   C2   C8   H6
CONECT      C7     3 C1   O1   N2
CONECT      C8     3 N2   O2   C6
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C4   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C16  C19  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N3   C17  H18
CONECT      C19    3 N3   C15  C20
CONECT      C20    3 C2   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C15  C22  H23
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN1    1 N1
END   
HET    M97             44
HETNAM     M97 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]p
HETNAM   2 M97 yrrolo[3,2,1-ij]quinolinium
FORMUL      M97    C23 H16 N3 O2 1+

RESIDUE   M98     56
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C1     4 F1   F2   O1   H1
CONECT      O1     2 C1   C2
CONECT      C12    4 C13  C8  H121 H122
CONECT      C13    4 C12  C8  H131 H132
CONECT      C8     4 C12  C13  O2   H8
CONECT      O2     2 C8   C3
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 O2   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C9     4 C5   C10  C18  H9
CONECT      C10    3 C9   N1   S1
CONECT      C11    3 N1   C14  H11
CONECT      N1     2 C10  C11
CONECT      S1     2 C10  C14
CONECT      C14    3 C11  S1   C15
CONECT      C15    4 C14  O3   C16  C17
CONECT      O3     2 C15  HO3
CONECT      C16    4 C15  F5   F6   F7
CONECT      F5     1 C16
CONECT      F6     1 C16
CONECT      F7     1 C16
CONECT      C17    4 C15  F8   F9   F10
CONECT      F8     1 C17
CONECT      F9     1 C17
CONECT      F10    1 C17
CONECT      C18    4 C9   C19 H181 H182
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C22    3 C19  N2   H22
CONECT      C23    3 C21  N2   H23
CONECT      O4     1 N2
CONECT      N2     3 C22  C23  O4
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    M98             56
HETSYN     M98 2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE
HETSYN   2 M98 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,
HETSYN   3 M98 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M98 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(
HETNAM   2 M98 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-
HETNAM   3 M98 2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M98    C23 H18 F8 N2 O4 S1

RESIDUE   M99     56
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C1     4 F1   F2   O1   H11
CONECT      O1     2 C1   C2
CONECT      C12    4 C13  C8  H121 H122
CONECT      C13    4 C12  C8  H131 H132
CONECT      C8     4 C12  C13  O2   H88
CONECT      O2     2 C8   C3
CONECT      C2     3 O1   C3   C7
CONECT      C3     3 O2   C2   C4
CONECT      C4     3 C3   C5   H44
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   H66
CONECT      C7     3 C2   C6   H77
CONECT      C9     4 C5   C10  C18  H99
CONECT      C10    3 C9   N1   S1
CONECT      C11    3 N1   C14 H111
CONECT      N1     2 C10  C11
CONECT      S1     2 C10  C14
CONECT      C14    3 C11  S1   C15
CONECT      C15    4 C14  O3   C16  C17
CONECT      O3     2 C15  HO1
CONECT      C16    4 C15  F5   F6   F7
CONECT      F5     1 C16
CONECT      F6     1 C16
CONECT      F7     1 C16
CONECT      C17    4 C15  F8   F9   F10
CONECT      F8     1 C17
CONECT      F9     1 C17
CONECT      F10    1 C17
CONECT      C18    4 C9   C19 H181 H182
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21 H220
CONECT      C21    3 C20  C23 H221
CONECT      C22    3 C19  N2  H222
CONECT      C23    3 C21  N2  H223
CONECT      O4     1 N2
CONECT      N2     3 C22  C23  O4
CONECT      H11    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H88    1 C8
CONECT      H44    1 C4
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H99    1 C9
CONECT     H111    1 C11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H220    1 C20
CONECT     H221    1 C21
CONECT     H222    1 C22
CONECT     H223    1 C23
CONECT      HO1    1 O3
END   
HET    M99             56
HETSYN     M99 2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHE
HETSYN   2 M99 NYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,
HETSYN   3 M99 1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
HETNAM     M99 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(
HETNAM   2 M99 5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-
HETNAM   3 M99 2-YL)ETHYL)PYRIDINE 1-OXIDE
FORMUL      M99    C23 H18 F8 N2 O4 S1

RESIDUE   M9F     50
CONECT      CAU    3 OAV  CAT  NAC
CONECT      OAV    1 CAU
CONECT      O      1 C
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CAS HB1C HB2C
CONECT      CAS    4 CAT  CB  HAS1 HAS2
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HXT
CONECT      NAC    3 CAU  CAD  HAC
CONECT      CAD    4 NAC  CAG  CAE  HAD
CONECT      CAG    3 CAD  OAH  NAI
CONECT      OAH    1 CAG
CONECT      CAE    4 CAD  SAF HAE1 HAE2
CONECT      SAF    2 CAE  HAF
CONECT      CAN    4 SAM HAN1 HAN2 HAN3
CONECT      SAM    2 CAN  CAK
CONECT      CAK    4 SAM  CAO  CAJ  HAK
CONECT      CAO    4 CAK HAO1 HAO2 HAO3
CONECT      CAJ    4 CAK  CAP  NAI  HAJ
CONECT      CAP    3 CAJ  OAR  OAQ
CONECT      OAR    2 CAP  HAR
CONECT      OAQ    1 CAP
CONECT      NAI    3 CAG  CAJ  HAI
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT      HAC    1 NAC
CONECT      HAD    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAF    1 SAF
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAK    1 CAK
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAI    1 NAI
CONECT      HAR    1 OAR
END   
HET    M9F             50
HETNAM     M9F (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFAN
HETNAM   2 M9F YL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL
HETNAM   3 M9F ]AMINO]-6-OXO-HEXANOIC ACID
FORMUL      M9F    C14 H25 N3 O6 S2

RESIDUE    MA     16
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      OXT    2 C    CH3
CONECT      CH3    4 OXT  HH3 HH3A HH3B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
END   
HET    MA              16
HETNAM     MA  METHYL L-ALANINATE
FORMUL      MA     C4 H9 N1 O2

RESIDUE   MA0     31
CONECT      C13    3 C12 H131 H132
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N10  H11
CONECT      N10    3 C11  C9   C10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   H6
CONECT      C10    4 N10 H101 H102 H103
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MA0             31
HETNAM     MA0 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]IND
HETNAM   2 MA0 AN-1-AMINIUM
FORMUL      MA0    C13 H16 N1 O1 1+

RESIDUE   MA1     24
CONECT      C1     4 C2   S1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      S1     2 C1   HS1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HS1    1 S1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    MA1             24
HETNAM     MA1 1,4-dithio-alpha-D-glucopyranose
FORMUL      MA1    C6 H12 O4 S2

RESIDUE   MA2     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 S4   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   C7
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
END   
HET    MA2             27
HETNAM     MA2 4-S-methyl-4-thio-alpha-D-glucopyranose
FORMUL      MA2    C7 H14 O5 S1

RESIDUE   MA3     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      S4     2 C4   HS4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HS4    1 S4
CONECT      HO6    1 O6
END   
HET    MA3             27
HETNAM     MA3 O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE
FORMUL      MA3    C7 H14 O5 S1

RESIDUE   MA4     79
CONECT      C1     4 C2   O5   O1   H11
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   C4   O3   H31
CONECT      C4     4 C3   C5   O4   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1   C40
CONECT      O4     2 C4   HO4
CONECT      C10    4 C20  O10  O50 H101
CONECT      C20    4 C10  C30  O20 H201
CONECT      C30    4 C20  C40  O30 H301
CONECT      C40    4 O1   C30  C50 H401
CONECT      C50    4 C40  C60  O50 H501
CONECT      C60    4 C50  O60 H601 H602
CONECT      O10    2 C10  C11
CONECT      O20    2 C20 HO20
CONECT      O30    2 C30 HO30
CONECT      O50    2 C10  C50
CONECT      O60    2 C60 HO60
CONECT      C11    4 O10  C21 H111 H112
CONECT      C21    4 C11  C31 H211 H212
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  C51 H411 H412
CONECT      C51    4 C41  C61 H511 H512
CONECT      C61    4 C51  C12 H611 H612
CONECT      C12    4 C61  C22  C62 H121
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  C42 H321 H322
CONECT      C42    4 C32  C52 H421 H422
CONECT      C52    4 C42  C62 H521 H522
CONECT      C62    4 C12  C52 H621 H622
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT     H101    1 C10
CONECT     H201    1 C20
CONECT     H301    1 C30
CONECT     H401    1 C40
CONECT     H501    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     HO20    1 O20
CONECT     HO30    1 O30
CONECT     HO60    1 O60
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H121    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
END   
HET    MA4             79
HETNAM     MA4 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
FORMUL      MA4    C24 H44 O11

RESIDUE   MA5     67
CONECT      C42    4 C32  C52 H421 H422
CONECT      C32    4 C42  C22 H321 H322
CONECT      C22    4 C32  C12 H221 H222
CONECT      C12    4 C22  C62 H121 H122
CONECT      C62    4 C12  C52 H621 H622
CONECT      C52    4 C42  C62  C61  H52
CONECT      C61    4 C52  C11 H611 H612
CONECT      C11    4 C61  O10 H111 H112
CONECT      O10    2 C11  C10
CONECT      C10    4 O10  C20  O50  H10
CONECT      C20    4 C10  O20  C30  H20
CONECT      O20    2 C20  H3
CONECT      C30    4 C20  O30  C40  H30
CONECT      O30    2 C30  H2
CONECT      O50    2 C10  C50
CONECT      C50    4 O50  C60  C40  H50
CONECT      C60    4 C50  O60 H601 H602
CONECT      O60    2 C60  H60
CONECT      C40    4 C30  C50  O1   H40
CONECT      O1     2 C40  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H7
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H6
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H4
CONECT      O2     2 C2   HO2
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H52    1 C52
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H3     1 O20
CONECT      H30    1 C30
CONECT      H2     1 O30
CONECT      H50    1 C50
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H60    1 O60
CONECT      H40    1 C40
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C2
CONECT      HO2    1 O2
END   
HET    MA5             67
HETSYN     MA5 CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
HETNAM     MA5 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HY
HETNAM   2 MA5 DROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETH
HETNAM   3 MA5 YL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      MA5    C20 H36 O11

RESIDUE   MA6     43
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MA6             43
HETNAM     MA6 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
FORMUL      MA6    C12 H18 N5 O7 P1

RESIDUE   MA7     40
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      N3     2 C2   C4
CONECT      N1     3 C2   C6   CN
CONECT      N6     3 C6   H61  H62
CONECT      N7     2 C5   C8
CONECT      CN     4 N1   HN1  HN2  HN3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H8     1 C8
xxCONECT     HOP2    1 OP2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MA7             40
HETNAM     MA7 1N-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MA7    C11 H17 N5 O6 P1 1+

RESIDUE   MA8     57
CONECT      O1     2 C1   C3
CONECT      C1     4 O1   O4   C5   H1
CONECT      C2     4 C3   O2   C6   H2
CONECT      C3     4 O1   C2   C4   H3
CONECT      O2     2 C2   HA
CONECT      O3     2 C6   HB
CONECT      O4     2 C1   C9
CONECT      N1     3 C5   C13  HC
CONECT      C4     4 C3   O5  H4C1 H4C2
CONECT      C5     4 C1   N1   C6   H5
CONECT      C6     4 C2   O3   C5   H6
CONECT      O5     2 C4   HD
CONECT      C7     4 C8   C10  O10  H7
CONECT      C8     4 C7   O9   C11  H8
CONECT      C9     4 O4   C10  C12  H9
CONECT      C10    4 C7   C9   O8   H10
CONECT      O6     2 C12  HH
CONECT      O7     2 C11  HI
CONECT      O8     2 C10  HG
CONECT      O9     2 C8   HF
CONECT      C11    4 C8   O7   C12  H11
CONECT      C12    4 C9   O6   C11  H12
CONECT      O10    2 C7   HE
CONECT      C13    3 N1   O11  C14
CONECT      O11    1 C13
CONECT      C14    4 C13  N2   C15  H14
CONECT      N2     3 C14 H2N1 H2N2
CONECT      C15    4 C14  S1  H151 H152
CONECT      S1     2 C15  HS1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 N1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HD     1 O5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HH     1 O6
CONECT      HI     1 O7
CONECT      HG     1 O8
CONECT      HF     1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HE     1 O10
CONECT      H14    1 C14
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HS1    1 S1
END   
HET    MA8             57
HETNAM     MA8 (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYS
HETNAM   2 MA8 TEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE
FORMUL      MA8    C15 H28 N2 O11 S1

RESIDUE   MA9     53
CONECT      C5     3 C6   C32  S
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C11  N31  C9
CONECT      C15    4 C16  C14 H151 H152
CONECT      C17    3 C24  C18  C16
CONECT      C21    3 C23  F22  C19
CONECT      C24    3 C17  F25  C23
CONECT      C26    4 C28  C16  N27  H26
CONECT      C28    4 C26  N   H281 H282
CONECT      F25    1 C24
CONECT      C23    3 C21  C24  H23
CONECT      F22    1 C21
CONECT      C19    3 C21  F    C18
CONECT      F      1 C19
CONECT      C18    3 C17  C19  H18
CONECT      C16    4 C15  C17  C26  H16
CONECT      C14    4 C15  N   H141 H142
CONECT      N27    3 C26 H271 H272
CONECT      N      3 C28  C14  C12
CONECT      C12    3 N    C11  N29
CONECT      C11    3 C10  C12  H11
CONECT      N29    2 C12  C30
CONECT      C30    3 N29  N31  H30
CONECT      N31    2 C10  C30
CONECT      C9     3 C8   C10  C32
CONECT      C32    3 C5   C9   H32
CONECT      S      4 C5   O    O4   C
CONECT      O      1 S
CONECT      O4     1 S
CONECT      C      4 S    H1   H2   H3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H23    1 C23
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H11    1 C11
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    MA9             53
HETNAM     MA9 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-
HETNAM   2 MA9 4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
FORMUL      MA9    C22 H21 F3 N4 O2 S1

RESIDUE   MAA     16
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    MAA             16
HETNAM     MAA N-methyl-L-alanine
FORMUL      MAA    C4 H9 N1 O2

RESIDUE   MAB     45
CONECT      C1A    4 C2A  O5A  O1A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A2 H6A1
CONECT      O2A    2 C2A H2O1
CONECT      O3A    2 C3A H3O1
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A  H6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B2 H6B1
CONECT      O2B    2 C2B H2O2
CONECT      O3B    2 C3B H3O2
CONECT      O4B    2 C4B H4O1
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      O1A    2 C1A H1O1
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A2    1 C6A
CONECT     H6A1    1 C6A
CONECT     H2O1    1 O2A
CONECT     H3O1    1 O3A
CONECT      H6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B2    1 C6B
CONECT     H6B1    1 C6B
CONECT     H2O2    1 O2B
CONECT     H3O2    1 O3B
CONECT     H4O1    1 O4B
CONECT      H6B    1 O6B
CONECT     H1O1    1 O1A
END   
HET    MAB             45
HETNAM     MAB MANNOBIOSE
FORMUL      MAB    C12 H22 O11

RESIDUE   MAC      8
CONECT      HG     1 O1
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 HG   C1
CONECT      O2     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    MAC              8
HETNAM     MAC MERCURY ACETATE ION
FORMUL      MAC    C2 H3 Hg1 O2 1+

RESIDUE   MAD     40
CONECT      P      4 OP1  OP2  O5'  OXT
CONECT      OP1    2 P    H1P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   H6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      OXT    2 P    HXT
xxCONECT      H1P    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H2     1 C2
xxCONECT      HXT    1 OXT
END   
HET    MAD             40
HETNAM     MAD 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
FORMUL      MAD    C11 H16 N5 O7 P1

RESIDUE   MAE     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
END   
HET    MAE             12
HETNAM     MAE MALEIC ACID
FORMUL      MAE    C4 H4 O4

RESIDUE   MAF     23
CONECT      C1     4 C2   O5   O1L  H1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O1L    2 C1   H1L
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1L    1 O1L
END   
HET    MAF             23
HETNAM     MAF 2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE
FORMUL      MAF    C6 H11 F1 O5

RESIDUE   MAG     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MAG             33
HETNAM     MAG BETA-METHYL-N-ACETYL-D-GLUCOSAMINE
FORMUL      MAG    C9 H17 N1 O6

RESIDUE   MAH     21
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C6   O7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      C6     4 C3   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      O7     2 C3   HO7
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    MAH             21
HETNAM     MAH 3-HYDROXY-3-METHYL-GLUTARIC ACID
FORMUL      MAH    C6 H10 O5

RESIDUE   MAI     30
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CF   CB   HA
CONECT      CF     4 CA   CJ   OH   HF
CONECT      CJ     4 CF   HJ1  HJ2  HJ3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HN1
CONECT      NH2    3 CZ  HN21 HN22
CONECT      OH     2 CF   HO
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HF     1 CF
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT      HO     1 OH
END   
HET    MAI             30
HETNAM     MAI DEOXO-METHYLARGININE
FORMUL      MAI    C7 H18 N4 O1

RESIDUE   MAJ     24
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C6   C9
CONECT      C6     3 C4   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C5   C8   H91  H92
CONECT      S1     4 C2   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    MAJ             24
HETNAM     MAJ indane-5-sulfonamide
FORMUL      MAJ    C9 H11 N1 O2 S1

RESIDUE   MAK     10
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   HO5
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    MAK             10
HETNAM     MAK ALPHA-KETOMALONIC ACID
FORMUL      MAK    C3 H2 O5

RESIDUE   MAL     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    MAL             45
HETNAM     MAL MALTOSE
FORMUL      MAL    C12 H22 O11

RESIDUE   MAM     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MAM             27
HETNAM     MAM 1-O-METHYL-ALPHA-D-MANNOSE
FORMUL      MAM    C7 H14 O6

RESIDUE   MAN     24
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MAN             24
HETNAM     MAN ALPHA-D-MANNOSE
FORMUL      MAN    C6 H12 O6

RESIDUE   MAO     45
CONECT      N      3 OA   HN1  HN2
CONECT      OA     2 N    CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MAO             45
HETNAM     MAO 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSI
HETNAM   2 MAO NE
FORMUL      MAO    C13 H21 N7 O4

RESIDUE   MAP     48
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  N3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      N3B    3 PG   PB  HNB1
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   MG
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      MG     1 O2A
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
CONECT     HNB1    1 N3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    MAP             48
HETNAM     MAP MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE
FORMUL      MAP    C10 H16 Mg1 N6 O12 P3

RESIDUE   MAQ     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   H91  H92  H93
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C8   H3
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8   H21  H22
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H3     1 N3
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    MAQ             22
HETNAM     MAQ 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
FORMUL      MAQ    C9 H9 N3 O1

RESIDUE   MAR     86
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN'1 HN'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  CB1
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      CB1    4 O4'  CB2  OB5  HB1
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  OB3  CB4  HB3
CONECT      OB3    2 CB3 HOB3
CONECT      CB4    4 CB3  OB4  CB5  HB4
CONECT      OB4    2 CB4 HOB4
CONECT      CB5    4 CB4  OB5  CB6  HB5
CONECT      OB5    2 CB1  CB5
CONECT      CB6    4 CB5 HB61 HB62 HB63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HN'1    1 N3'
CONECT     HN'2    1 N3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HB1    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HB3    1 CB3
CONECT     HOB3    1 OB3
CONECT      HB4    1 CB4
CONECT     HOB4    1 OB4
CONECT      HB5    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB63    1 CB6
END   
HET    MAR             86
HETSYN     MAR MAR70;DAUNOMYCIN DERIVATIVE
HETNAM     MAR 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN
FORMUL      MAR    C33 H39 N1 O13

RESIDUE   MAS     14
CONECT      S      4 O1   O2   N    O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    C1   C2
CONECT      C1     4 N    H11  H12  H13
CONECT      C2     4 N    H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      O3     2 S    H3
CONECT      H3     1 O3
END   
HET    MAS             14
HETNAM     MAS dimethylsulfamic acid
FORMUL      MAS    C2 H7 N1 O3 S1

RESIDUE   MAT     32
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      C6     4 C7   C8   N4   H6
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 O3   H91  H92  H93
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      N4     3 C4   C6   HN4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO1    1 O1
CONECT      HN4    1 N4
END   
HET    MAT             32
HETNAM     MAT 2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THRE
HETNAM   2 MAT O-PENTOPYRANOSIDE
FORMUL      MAT    C9 H19 N1 O3

RESIDUE   MAU    120
CONECT      C2     3 C3   N1   O2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N1   HC6
CONECT      C7     3 C3   C8   O7
CONECT      C8     3 C7   C9   C41
CONECT      C20    4 C21  C19  O20 HC02
CONECT      C21    3 C20  C22  C44
CONECT      C24    3 C25  C23 HC42
CONECT      C25    4 C24  N26 H251 H252
CONECT      O4     2 C4   HO4
CONECT      O7     1 C7
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11 HC01
CONECT      C11    3 C10  C12 HC11
CONECT      C12    3 C11  C13 HC21
CONECT      C13    3 C12  C14 HC31
CONECT      C14    4 C13  C15  O18 HC41
CONECT      C15    4 C14  C16  O15 HC51
CONECT      C16    4 C15  C17  O16 HC61
CONECT      C17    4 C16  C19  O18 HC71
CONECT      C19    4 C20  C17  C42 HC91
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C24  C22 HC32
CONECT      O15    2 C15 HO51
CONECT      N1     3 C2   C6   C40
CONECT      C40    4 N1  H401 H402 H403
CONECT      O2     1 C2
CONECT      C41    4 C8  H411 H412 H413
CONECT      O16    2 C16 HO61
CONECT      O18    2 C14  C17
CONECT      C42    4 C19 H421 H422 H423
CONECT      O20    2 C20  C43
CONECT      C43    4 O20 H431 H432 H433
CONECT      C44    4 C21 H441 H442 H443
CONECT      N26    3 C25  C27 HN62
CONECT      C27    3 N26  O27  C28
CONECT      O27    1 C27
CONECT      C45    4 C46  C28 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C28    4 C27  C45  C29 HC82
CONECT      C29    4 C28  O29  C30  O34
CONECT      O29    2 C29 HO92
CONECT      C30    4 C29  O30  C31  H30
CONECT      O30    2 C30  HO3
CONECT      C31    4 C30  O31  C32 HC13
CONECT      O31    2 C31 HO13
CONECT      C32    4 C31  C47  C48  C33
CONECT      C47    4 C32 H471 H472 H473
CONECT      C48    4 C32 H481 H482 H483
CONECT      C33    4 C32  O34  C35 HC33
CONECT      O34    2 C29  C33
CONECT      C35    3 C33  C36 HC53
CONECT      C36    3 C35  C37 HC63
CONECT      C37    3 C36  C38 HC73
CONECT      C38    3 C37  C39 HC83
CONECT      C39    4 C38 H391 H392 H393
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC02    1 C20
CONECT     HC42    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      HO4    1 O4
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC11    1 C11
CONECT     HC21    1 C12
CONECT     HC31    1 C13
CONECT     HC41    1 C14
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC91    1 C19
CONECT     HC22    1 C22
CONECT     HC32    1 C23
CONECT     HO51    1 O15
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     HO61    1 O16
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     HN62    1 N26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     HC82    1 C28
CONECT     HO92    1 O29
CONECT      H30    1 C30
CONECT      HO3    1 O30
CONECT     HC13    1 C31
CONECT     HO13    1 O31
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     HC33    1 C33
CONECT     HC53    1 C35
CONECT     HC63    1 C36
CONECT     HC73    1 C37
CONECT     HC83    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    MAU            120
HETSYN     MAU AURODOX; 1-METHYLMOCIMYCIN; ANTIBIOTIC X-5108; GOLDINOD
HETSYN   2 MAU OX; GOLDINOMYCIN
HETNAM     MAU N-METHYL KIRROMYCIN
FORMUL      MAU    C44 H62 N2 O12

RESIDUE   MAV     23
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     HO6B    1 O6B
END   
HET    MAV             23
HETNAM     MAV alpha-D-mannopyranuronic acid
FORMUL      MAV    C6 H10 O7

RESIDUE   MAW     20
CONECT      O1     2 C1   H9
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    2 C6   H10
CONECT      O6B    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H9     1 O1
CONECT      H10    1 O6A
END   
HET    MAW             20
HETNAM     MAW 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid
FORMUL      MAW    C6 H8 O6

RESIDUE   MAX     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O25
CONECT      C3     3 C2   C4   O24
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  O13
CONECT      C12    4 C8   C11  C14  H12
CONECT      O13    1 C11
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C18  C20  O21
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C19  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      O23    2 C18  H23
CONECT      O24    2 C3   H24
CONECT      O25    2 C2   C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    MAX             48
HETSYN     MAX ARTIGENIN CONGENER; DIBENZYLBUTYROLACTONE LIGNANOLIDE
HETNAM     MAX MATAIRESINOL
FORMUL      MAX    C20 H22 O6

RESIDUE   MAY     61
CONECT      F      1 P1
CONECT      C1     4 P1   C2   H1   H1A
CONECT      O1     1 P1
CONECT      P1     4 F    C1   O1   O2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 P1   CM
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      CM     4 O2   HM   HMA  HMB
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    MAY             61
HETSYN     MAY MAFP
HETNAM     MAY METHYL ARACHIDONYL FLUOROPHOSPHONATE
FORMUL      MAY    C21 H36 F1 O2 P1

RESIDUE   MAZ     20
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   HC4
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C3   O13 H121 H122
CONECT      O13    2 C12  C16
CONECT      C16    3 O13  O18  H16
CONECT      O18    1 C16
CONECT      N11    3 C5  H111 H112
CONECT      C5     3 C4   C6   N11
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    MAZ             20
HETSYN     MAZ META-AMINO BENZYLOCARBONYL
HETNAM     MAZ FORMIC ACID 3-AMINO-BENZYL ESTER
FORMUL      MAZ    C8 H9 N1 O2

RESIDUE   MB0     43
CONECT      C1L    4 C1J  C1Y  H1L H1LA
CONECT      C1J    4 C1L  N1W  H1J H1JA
CONECT      N1W    3 C1J  C1A  C1K
CONECT      C1A    4 N1W  H1A H1AA H1AB
CONECT      C1K    4 N1W  C1M  H1K H1KA
CONECT      C1M    4 C1K  C1Y  H1M H1MA
CONECT      C1Y    4 C1L  C1M  N1N  C1V
CONECT      N1N    3 C1Y  C1O HN1N
CONECT      C1O    3 N1N  O1D  C1R
CONECT      O1D    1 C1O
CONECT      C1R    3 C1O  N1X  C1S
CONECT      N1X    3 C1R  C1B  C1U
CONECT      C1B    4 N1X  H1B H1BA H1BB
CONECT      C1U    3 N1X  C1Q  C1T
CONECT      C1Q    3 C1U CL1F  C1P
CONECT     CL1F    1 C1Q
CONECT      C1P    3 C1Q CL1E  C1H
CONECT     CL1E    1 C1P
CONECT      C1H    3 C1P  C1I  H1H
CONECT      C1I    3 C1H  C1T  H1I
CONECT      C1T    3 C1U  C1I  C1S
CONECT      C1S    3 C1R  C1T  C1V
CONECT      C1V    4 C1Y  C1S  C1G  H1V
CONECT      C1G    2 C1V  N1C
CONECT      N1C    1 C1G
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     HN1N    1 N1N
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1V    1 C1V
END   
HET    MB0             43
HETNAM     MB0 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydr
HETNAM   2 MB0 ospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
FORMUL      MB0    C18 H18 Cl2 N4 O1

RESIDUE   MB1     19
CONECT      S1     4 O1   O2   N1   C4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S1   C3   C5
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 C1   C5   H6
CONECT      CL     1 C5
CONECT      N2     3 C2   O3   O4
CONECT      O3     1 N2
CONECT      O4     1 N2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
END   
HET    MB1             19
HETNAM     MB1 2-chloro-5-nitrobenzenesulfonamide
FORMUL      MB1    C6 H5 Cl1 N2 O4 S1

RESIDUE   MB3     16
CONECT      CAA    4 NAG  HAA HAAA HAAB
CONECT      OAB    1 CAF
CONECT      CAC    4 CAD  CAE  HAC HACA
CONECT      CAD    4 CAC  CAF  HAD HADA
CONECT      CAE    4 CAC  NAG  HAE HAEA
CONECT      CAF    3 OAB  CAD  NAG
CONECT      NAG    3 CAA  CAE  CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
END   
HET    MB3             16
HETNAM     MB3 1-methylpyrrolidin-2-one
FORMUL      MB3    C5 H9 N1 O1

RESIDUE   MB9     40
CONECT      C1K    4 C1I  C1W  H1K H1KA
CONECT      C1I    4 C1K  N1M  H1I H1IA
CONECT      N1M    3 C1I  C1J HN1M
CONECT      C1J    4 N1M  C1L  H1J H1JA
CONECT      C1L    4 C1J  C1W  H1L H1LA
CONECT      C1W    4 C1K  C1L  N1N  C1U
CONECT      N1N    3 C1W  C1O HN1N
CONECT      C1O    3 N1N  O1C  C1Q
CONECT      O1C    1 C1O
CONECT      C1Q    3 C1O  N1V  C1R
CONECT      N1V    3 C1Q  C1A  C1T
CONECT      C1A    4 N1V  H1A H1AA H1AB
CONECT      C1T    3 N1V  C1H  C1S
CONECT      C1H    3 C1T  C1P  H1H
CONECT      C1P    3 C1H CL1D  C1F
CONECT     CL1D    1 C1P
CONECT      C1F    3 C1P  C1G  H1F
CONECT      C1G    3 C1F  C1S  H1G
CONECT      C1S    3 C1T  C1G  C1R
CONECT      C1R    3 C1Q  C1S  C1U
CONECT      C1U    4 C1W  C1R  C1E  H1U
CONECT      C1E    2 C1U  N1B
CONECT      N1B    1 C1E
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT      H1I    1 C1I
CONECT     H1IA    1 C1I
CONECT     HN1M    1 N1M
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT     HN1N    1 N1N
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1H    1 C1H
CONECT      H1F    1 C1F
CONECT      H1G    1 C1G
CONECT      H1U    1 C1U
END   
HET    MB9             40
HETNAM     MB9 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[be
HETNAM   2 MB9 ta-carboline-3,4'-piperidine]-4-carbonitrile
FORMUL      MB9    C17 H17 Cl1 N4 O1

RESIDUE   MBA     19
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C2'  C3   H2
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MBA             19
HETNAM     MBA 2-METHYLBUTYLAMINE
FORMUL      MBA    C5 H13 N1

RESIDUE   MBB     66
CONECT      C      3 C2   C4   N
CONECT      C1     3 C3   C5   C6
CONECT      C2     3 C    C3   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 C    C5   H4
CONECT      C5     3 C1   C4   C25
CONECT      N      3 C    CN1  CN2
CONECT      C6     3 C1   N1   N2
CONECT      C7     3 C8   C12  N1
CONECT      C8     3 C7   C9   N2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      N1     2 C6   C7
CONECT      N2     3 C6   C8   HN2
CONECT      C13    3 C11  N3   N4
CONECT      C14    3 C15  N3   C19
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N5
CONECT      N3     2 C13  C14
CONECT      N4     3 C13  C15  HN4
CONECT      C19    3 C14  C18  H19
CONECT      N5     3 C18  C20  C23
CONECT      N6     3 C21  C22  C24
CONECT      C20    4 N5   C21 H201 H202
CONECT      C21    4 N6   C20 H211 H212
CONECT      C22    4 N6   C23 H221 H222
CONECT      C23    4 N5   C22 H231 H232
CONECT      C24    4 N6  H241 H242 H243
CONECT      CN1    4 N   HN11 HN12 HN13
CONECT      CN2    4 N   HN21 HN22 HN23
CONECT      C25    4 C5  H251 H252 H253
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN4    1 N4
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN11    1 CN1
CONECT     HN12    1 CN1
CONECT     HN13    1 CN1
CONECT     HN21    1 CN2
CONECT     HN22    1 CN2
CONECT     HN23    1 CN2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MBB             66
HETNAM     MBB 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPER
HETNAM   2 MBB AZINYL)-2,5'-BI-BENZIMIDAZOLE
FORMUL      MBB    C28 H31 N7

RESIDUE   MBC     42
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C7
CONECT      O4     2 C3   C5
CONECT      C5     3 C1   O4   C6
CONECT      C6     3 C5   C8   C12
CONECT      C7     3 C3   N13  N16
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C22
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
CONECT      N13    3 C7   C14 HN13
CONECT      C14    3 N13  C15  C20
CONECT      C15    3 C14  N16  C17
CONECT      N16    2 C7   C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C21    3 C18  N25  N26
CONECT      C22    3 C10  N23  N24
CONECT      N23    2 C22 HN23
CONECT      N24    3 C22 H241 H242
CONECT      N25    2 C21 HN25
CONECT      N26    3 C21 H261 H262
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     HN25    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    MBC             42
HETSYN     MBC DB 293
HETNAM     MBC 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMI
HETNAM   2 MBC DAZOLE-5-CARBOXIMIDAMIDE
FORMUL      MBC    C19 H16 N6 O1

RESIDUE   MBD     17
CONECT      CA1    3 OA1  CA2  CA6
CONECT      OA1    2 CA1  HA1
CONECT      CA2    3 CA1  OA2  CA3
CONECT      OA2    2 CA2  HA2
CONECT      CA3    3 CA2  CB3  CA4
CONECT      CB3    4 CA3 HB31 HB32 HB33
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      HA1    1 OA1
CONECT      HA2    1 OA2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
END   
HET    MBD             17
HETSYN     MBD 3-METHYL-BENZENE-1,2-DIOL
HETNAM     MBD 3-METHYLCATECHOL
FORMUL      MBD    C7 H8 O2

RESIDUE   MBF     23
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   O5   HA
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      H1     1 O1
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
END   
HET    MBF             23
HETNAM     MBF 2-DEOXY-2-FLUORO-BETA-D-MANNOSE
FORMUL      MBF    C6 H11 F1 O5

RESIDUE   MBG     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MBG             27
HETNAM     MBG METHYL-BETA-GALACTOSE
FORMUL      MBG    C7 H14 O6

RESIDUE   MBH     29
CONECT      N1     4 N2   C    C1M  CA2
CONECT      N2     3 N1  HN21 HN22
CONECT      C      4 N1   C1   H1   H2A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      CA2    4 N1   CA1 HA21 HA22
CONECT      CA1    3 CA2  O    OXT
CONECT      O      1 CA1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      OXT    2 CA1  HXT
CONECT      HXT    1 OXT
END   
HET    MBH             29
HETNAM     MBH (1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium
FORMUL      MBH    C10 H15 N2 O2 1+

RESIDUE   MBM     70
CONECT      C      3 C1   N1   H
CONECT      N      2 C3   C10
CONECT      O      1 C4
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C    C5
CONECT      O1     2 C7   C15
CONECT      C2     3 C1   C6   H2
CONECT      N2     3 C3   C4   HN2
CONECT      O2     1 C18
CONECT      C3     3 N    N2   N3
CONECT      N3     3 C3   C24  HN3
CONECT      O3     1 C23
CONECT      C4     3 O    N2   C6
CONECT      N4     3 C16  C18  C19
CONECT      C5     3 N1   C6   H5
CONECT      N5     3 C17  C23  C25
CONECT      C6     3 C2   C4   C5
CONECT      C7     3 O1   C8   C9
CONECT      C8     3 C7   C12  H8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    3 N    C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C8   C11  C15
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 O1   C12  C14
CONECT      C16    4 N4   C20  H16 H16A
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C18    3 O2   N4   C17
CONECT      C19    4 N4   C21  H19 H19A
CONECT      C20    4 C16  C21  H20 H20A
CONECT      C21    4 C19  C20  H21 H21A
CONECT      C22    4 C24  C26  H22 H22A
CONECT      C23    3 O3   N5   C24
CONECT      C24    4 N3   C22  C23  H24
CONECT      C25    4 N5   C27  H25 H25A
CONECT      C26    4 C22  C27  H26 H26A
CONECT      C27    4 C25  C26  H27 H27A
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    MBM             70
HETNAM     MBM N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-o
HETNAM   2 MBM xo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyr
HETNAM   3 MBM idine-3-carboxamide
FORMUL      MBM    C28 H32 N6 O4

RESIDUE   MBN     15
CONECT      C      4 C1   H1   H2A  H3A
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    MBN             15
HETNAM     MBN TOLUENE
FORMUL      MBN    C7 H8

RESIDUE   MBO     15
CONECT      HG     1 CE1
CONECT      CE1    3 HG   CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  CZ
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT      CZ     3 CE4  OZ1  OZ2
CONECT      OZ1    1 CZ
CONECT      OZ2    2 CZ   HZ2
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
CONECT      HZ2    1 OZ2
END   
HET    MBO             15
HETNAM     MBO MERCURIBENZOIC ACID
FORMUL      MBO    C7 H5 Hg1 O2

RESIDUE   MBP     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    3 O4'  C2'  C60
CONECT      O4'    1 C4'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C2'    4 C4'  C3'  C12  H2'
CONECT      C12    4 C2' H121 H122 H123
CONECT      N9     2 C4   C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      H2'    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H7     1 N7
CONECT      H8     1 C8
END   
HET    MBP             30
HETNAM     MBP 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-B
HETNAM   2 MBP UTANOL
FORMUL      MBP    C10 H13 N5 O2

RESIDUE   MBQ     50
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CQ1  HB2  HB3
CONECT      CQ1    3 CB   CQ2  CQ6
CONECT      CQ2    3 CQ1  OQ2  CQ3
CONECT      OQ2    2 CQ2  HQ2
CONECT      CQ3    3 CQ2  CQ4  HQ3
CONECT      CQ4    3 CQ3  OQ4  CQ5
CONECT      OQ4    2 CQ4  HQ4
CONECT      CQ5    3 CQ4  CQ6  NQ5
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      NQ5    3 CQ5  CAD  HQ5
CONECT      CAD    3 NQ5  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  OAA  HAB
CONECT      OAA    1 CAB
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE  CAG
CONECT      CAG    3 OAF  CAM  CAH
CONECT      CAM    3 CAG  CAL  HAM
CONECT      CAL    3 CAM  CAJ  HAL
CONECT      CAJ    3 CAL  CAK  CAI
CONECT      CAK    4 CAJ HAK3 HAK2 HAK1
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  HAH
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO1
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HQ2    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 OQ4
CONECT      HQ6    1 CQ6
CONECT      HQ5    1 NQ5
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAK3    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK1    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HO1    1 OXT
END   
HET    MBQ             50
HETNAM     MBQ 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-E
HETNAM   2 MBQ NYL}AMINO)-L-TYROSINE
FORMUL      MBQ    C20 H22 N2 O6

RESIDUE   MBR      5
CONECT      C1     4 BR2  BR1  BR3  H1
CONECT      BR2    1 C1
CONECT      BR1    1 C1
CONECT      BR3    1 C1
CONECT      H1     1 C1
END   
HET    MBR              5
HETNAM     MBR TRIBROMOMETHANE
FORMUL      MBR    C1 H1 Br3

RESIDUE   MBS     49
CONECT      C5     4 O6   H51  H52  H53
CONECT      O6     2 C5   C16
CONECT      C16    4 O6   C12 H161 H162
CONECT      C12    2 C16  C4
CONECT      C4     2 C12  C3
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   N1   H21
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1  HO11
CONECT      N1     3 C2   S11  HN1
CONECT      S11    4 N1   O3   O4   C21
CONECT      O3     1 S11
CONECT      O4     1 S11
CONECT      C21    3 S11  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C6
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C6     3 C24  C32  C36
CONECT      C32    3 C6   C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35  O5
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C6   C35 H361
CONECT      O5     2 C34  C7
CONECT      C7     4 O5   H71  H72  H73
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT     HO11    1 O1
CONECT      HN1    1 N1
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MBS             49
HETNAM     MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-
HETNAM   2 MBS 6-METHOXY-HEX-4-YNOIC ACID
FORMUL      MBS    C20 H21 N1 O6 S1

RESIDUE   MBT     38
CONECT      C1     3 C2   N6   C14
CONECT      C2     3 C1   S3   C11
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   C5   C7
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C1   C5
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   N15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  H11
CONECT      C12    3 C11  C13  N18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C13  H14
CONECT      N15    3 C8   C16  C17
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    4 N15 H171 H172 H173
CONECT      N18    3 C12  C19  C20
CONECT      C19    4 N18 H191 H192 H193
CONECT      C20    4 N18 H201 H202 H203
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    MBT             38
HETSYN     MBT METHYLENE BLUE
HETNAM     MBT 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM
FORMUL      MBT    C16 H18 N3 S1 1+

RESIDUE   MBV     81
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      C4     3 N1   C3   C5
CONECT      C2     3 C1   C3   C1A
CONECT      C3     3 C4   C2   C2A
CONECT      C1A    4 C2  H1A1 H1A2 H1A3
CONECT      C2A    4 C3   C3A H2A1 H2A2
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N2   C7
CONECT      N2     2 C6   C9
CONECT      C9     3 N2   C8   C10
CONECT      C7     3 C6   C8   C1B
CONECT      C8     3 C9   C7   C6B
CONECT      C1B    4 C7   C2B H1B1 H1B2
CONECT      C6B    4 C8  H6B1 H6B2 H6B3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N3   C12
CONECT      N3     3 C11  C14  HN3
CONECT      C14    3 N3   C13  C15
CONECT      C12    3 C11  C13  C6C
CONECT      C13    3 C14  C12  C1C
CONECT      C6C    4 C12 H6C1 H6C2 H6C3
CONECT      C1C    4 C13  C2C H1C1 H1C2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N4   C17
CONECT      N4     3 C16  C19  HN4
CONECT      C19    3 N4   C18  O20
CONECT      C17    3 C16  C18  C2D
CONECT      C18    3 C19  C17  C1D
CONECT      C2D    4 C17  C3D H2D1 H2D2
CONECT      C1D    4 C18 H1D1 H1D2 H1D3
CONECT      O20    1 C19
CONECT      C3A    4 C2A H3A1 H3A2 H3A3
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    3 C2B  O4B  O5B
CONECT      O4B    2 C3B  H4B
CONECT      O5B    1 C3B
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    3 C2C  O4C  O5C
CONECT      O4C    2 C3C  H4C
CONECT      O5C    1 C3C
CONECT      C3D    4 C2D H3D1 H3D2 H3D3
CONECT      HN1    1 N1
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      HC5    1 C5
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H4B    1 O4B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT      H4C    1 O4C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3D3    1 C3D
END   
HET    MBV             81
HETNAM     MBV MESOBILIVERDIN IV ALPHA
FORMUL      MBV    C33 H38 N4 O6

RESIDUE   MBY     35
CONECT      O6     2 C6   H17
CONECT      C6     3 O6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C6   C4   S7
CONECT      C9     3 C4   C8   C7
CONECT      C8     3 C9   S7   H3
CONECT      S7     2 C5   C8
CONECT      C7     4 C9   N4'  H4   H5
CONECT      N4'    3 C7   C4'  C1'
CONECT      C4'    4 N4'  C5'  C3'  H7
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  H10
CONECT      C3'    4 C4'  O3'  C2'  H11
CONECT      O3'    2 C3'  H12
CONECT      C2'    4 C3'  O2'  C1'  H13
CONECT      O2'    2 C2'  H14
CONECT      C1'    4 N4'  C2'  H15  H16
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 C4'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H10    1 O5'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C2'
CONECT      H14    1 O2'
CONECT      H15    1 C1'
CONECT      H16    1 C1'
CONECT      H17    1 O6
END   
HET    MBY             35
HETNAM     MBY (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]
HETNAM   2 MBY pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
FORMUL      MBY    C12 H15 N3 O4 S1

RESIDUE   MBZ     39
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO'3
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      C5M    4 C6   H71  H72  H73
CONECT      C6     3 C5M  C7   C12
CONECT      C7     3 C6   N7   C9
CONECT      N7     2 C7   C8
CONECT      C8     3 N7   N1   H8
CONECT      N1     3 C1'  C8   C9
CONECT      C9     3 C7   N1   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO'3    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    MBZ             39
HETNAM     MBZ 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MON
HETNAM   2 MBZ OPHOSPHATE
FORMUL      MBZ    C13 H17 N2 O6 P1

RESIDUE    MC     39
CONECT      C51    3 C5   C81  N4
CONECT      C5     3 C51  C6   O5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C7   C81  O8
CONECT      C81    3 C51  C8   C9
CONECT      C9     3 C81  C91  C10
CONECT      C91    3 C9   N4   C1
CONECT      C11    4 C6  H111 H112 H113
CONECT      N4     3 C51  C91  C3
CONECT      N7     3 C7   H71  H72
CONECT      O5     1 C5
CONECT      O8     1 C8
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  C12
CONECT      C12    3 O10  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12 H141 H142
CONECT      C1     4 C91  C2   O0   H1
CONECT      C2     4 C1   C3   N1   H2
CONECT      C3     4 N4   C2   H31  H32
CONECT      N1     3 C2   H11  H12
CONECT      O0     2 C1   H0
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H0     1 O0
END   
HET    MC              39
HETSYN     MC  CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-
HETSYN   2 MC  2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMET
HETSYN   3 MC  HYL ESTER
HETNAM     MC  1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE
FORMUL      MC     C14 H16 N4 O5

RESIDUE   MC1     58
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C6   C10
CONECT      C3     4 C2   N4   C11  H14
CONECT      N4     3 C3   C5   H13
CONECT      C5     4 S1   N4   C9   H12
CONECT      C6     4 C2   H16  H17  H18
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C5   C7   N14  H11
CONECT      C10    4 C2   H19  H20  H21
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    1 C11
CONECT      N14    3 C9   C15  H10
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  O25
CONECT      C19    3 C18  C20  H6
CONECT      C20    3 C19  C21  H5
CONECT      C21    3 C20  C22  H4
CONECT      C22    3 C17  C21  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      O25    2 C18  C26
CONECT      C26    4 O25  H7   H8   H9
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H24
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H14    1 C3
CONECT      H13    1 N4
CONECT      H12    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H11    1 C9
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C10
CONECT      H10    1 N14
CONECT      H6     1 C19
CONECT      H5     1 C20
CONECT      H4     1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H7     1 C26
CONECT      H8     1 C26
CONECT      H9     1 C26
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H24    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    MC1             58
HETNAM     MC1 METHICILLIN ACYL-SERINE
FORMUL      MC1    C20 H25 N3 O9 S1 2-

RESIDUE   MC2     63
CONECT      O2     1 C11
CONECT      C11    3 O2   N6   C10
CONECT      N6     3 C11  C19  HN6
CONECT      C19    3 N6   C21  C17
CONECT      C21    3 C19  C20  H21
CONECT      C20    3 C21  C25  C18
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C18    3 C20  C22  C16
CONECT      C22    3 C23  C18  H22
CONECT      C17    3 C19  C16  H17
CONECT      C16    3 C18  C17  H16
CONECT      C10    4 C11  C12  N2   H10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      N3     3 C14  C15  HN3
CONECT      C15    3 N3   N5   N4
CONECT      N5     2 C15  HN5
CONECT      N4     3 C15 HN41 HN42
CONECT      N2     3 C10  C2   HN2
CONECT      C2     3 N2   O1   C1
CONECT      O1     1 C2
CONECT      C1     4 C2   N1   C3   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C8   H9
CONECT      C8     3 C9   C6   H8
CONECT      C6     3 C4   C8   H6
CONECT      HN6    1 N6
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
END   
HET    MC2             63
HETNAM     MC2 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
FORMUL      MC2    C25 H30 N6 O2

RESIDUE   MC3    118
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    MC3            118
HETNAM     MC3 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      MC3    C36 H72 N1 O8 P1

RESIDUE   MC4     96
CONECT      C1     3 O1   C2   S1P
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C52
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A HO1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    4 C3B  O4B  C5B H4BA
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C52    4 C2   H52 H52A H52B
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    2 P2A HO5A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3B HO7A
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3B HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT     H4BA    1 C4B
CONECT     HN4P    1 N4P
CONECT      H52    1 C52
CONECT     H52A    1 C52
xxCONECT     HO5A    1 O5A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
CONECT     H52B    1 C52
END   
HET    MC4             96
HETNAM     MC4 2-METHYLACETOACETYL COA
FORMUL      MC4    C26 H41 N7 O18 P3 S1 1-

RESIDUE   MC5     43
CONECT      F      1 C20
CONECT      N      3 C14  C16  HN
CONECT      S      2 C13  C16
CONECT      C1     3 C2   C3   C4
CONECT      O1     2 C7   C18
CONECT      C2     3 C1   C6   C8
CONECT      O2     1 C14
CONECT      C3     3 C1   C9   H3
CONECT      O3     1 C16
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C11  C12
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 O1   C6   C9
CONECT      C8     3 C2   C11  H8
CONECT      C9     3 C3   C7   H9
CONECT      C10    3 C15  C21  H10
CONECT      C11    3 C5   C8   H11
CONECT      C12    4 C5   C13  H12 H12A
CONECT      C13    4 S    C12  C14  H13
CONECT      C14    3 N    O2   C13
CONECT      C15    3 C10  C17  H15
CONECT      C16    3 N    S    O3
CONECT      C17    3 C15  C20  H17
CONECT      C18    4 O1   C19  H18 H18A
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 F    C17  C19
CONECT      C21    3 C10  C19  H21
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
END   
HET    MC5             43
HETSYN     MC5 Netoglitazone
HETNAM     MC5 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)
HETNAM   2 MC5 -1,3-thiazolidine-2,4-dione
FORMUL      MC5    C21 H16 F1 N1 O3 S1

RESIDUE   MC8     76
CONECT      N1     3 C2   N5   S32
CONECT      C2     3 N1   N3   O35
CONECT      N3     3 C2   C4   C36
CONECT      C4     3 N3   N5   C41
CONECT      N5     2 N1   C4
CONECT      N6     2 C7   C27
CONECT      C7     3 N6   S8   N28
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   C27  H9
CONECT      C10    4 C11  C13  N15  H10
CONECT      C11    3 C10  O14  H11
CONECT      N12    2 C13  C29
CONECT      C13    4 C10  N12  H13 H13A
CONECT      O14    1 C11
CONECT      N15    3 C10  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  N19  C27
CONECT      N19    2 C18  O20
CONECT      O20    2 N19  C21
CONECT      C21    4 O20  C22  C23  C24
CONECT      C22    3 C21  O25  O26
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C24    4 C21  H24 H24A H24B
CONECT      O25    1 C22
CONECT      O26    2 C22 HO26
CONECT      C27    3 N6   C9   C18
CONECT      N28    3 C7  HN28 HN2A
CONECT      C29    3 N12  O30  N31
CONECT      O30    2 C29  O33
CONECT      N31    3 C29  S32 HN31
CONECT      S32    4 N1   N31  O33  O34
CONECT      O33    2 O30  S32
CONECT      O34    2 S32 HO34
CONECT      O35    1 C2
CONECT      C36    4 N3   C37  H36 H36A
CONECT      C37    4 C36  C38  O39  H37
CONECT      C38    4 C37  O40  H38 H38A
CONECT      O39    2 C37 HO39
CONECT      O40    2 C38 HO40
CONECT      C41    3 C4   N42  C46
CONECT      N42    2 C41  C43
CONECT      C43    3 N42  C44  H43
CONECT      C44    3 C43  C45  O48
CONECT      C45    3 C44  C46  O47
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C45 HO47
CONECT      O48    2 C44 HO48
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HO26    1 O26
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN31    1 N31
CONECT     HO34    1 O34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HO39    1 O39
CONECT     HO40    1 O40
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     HO47    1 O47
CONECT     HO48    1 O48
END   
HET    MC8             76
HETSYN     MC8 MC-1
HETNAM     MC8 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R
HETNAM   2 MC8 ,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypy
HETNAM   3 MC8 ridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-
HETNAM   4 MC8 hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]ami
HETNAM   5 MC8 no}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-m
HETNAM   6 MC8 ethylpropanoic acid
FORMUL      MC8    C23 H28 N10 O13 S2

RESIDUE   MC9     70
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C10  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    3 C20  C23  H22
CONECT      C24    4 C25  O3   C23  H24
CONECT      C21    4 C20 H211 H212 H213
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C25  C26 H271 H272
CONECT      O3     2 C24  HO3
CONECT      C23    3 C22  C24  H23
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HO3    1 O3
CONECT      H23    1 C23
END   
HET    MC9             70
HETSYN     MC9 (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,
HETSYN   2 MC9 7,10,22-TETRAENE-1,3,24-TRIOL; 1-ALPHA,24S-(OH)2-22-ENE
HETSYN   3 MC9 -26,27-DEHYDROVITAMIN D3
HETNAM     MC9 CALCIPOTRIOL
FORMUL      MC9    C27 H40 O3

RESIDUE   MCA     95
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   HOC
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   HOM
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  H7
CONECT      CP9    4 CPA  H91  H92  H93
CONECT      CP8    4 CPA  H81  H82  H83
CONECT      OP3    2 CP7  HO3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4  H51  H52
CONECT      CP4    4 CP5  CP3  H41  H42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1  H21  H22
CONECT      CP1    4 CP2  S    H11  H12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   HOW
CONECT      O33    2 P3   HOX
CONECT      S      2 CP1  CS1
CONECT      CS1    3 S    OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2  H31  H32  H33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    2 CS4  HO4
CONECT      OS5    1 CS4
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HOC    1 O12
xxCONECT      HOM    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      H7     1 CP7
CONECT      H91    1 CP9
CONECT      H92    1 CP9
CONECT      H93    1 CP9
CONECT      H81    1 CP8
CONECT      H82    1 CP8
CONECT      H83    1 CP8
CONECT      HO3    1 OP3
CONECT      HN2    1 NP2
CONECT      H51    1 CP5
CONECT      H52    1 CP5
CONECT      H41    1 CP4
CONECT      H42    1 CP4
CONECT      HN1    1 NP1
CONECT      H21    1 CP2
CONECT      H22    1 CP2
CONECT      H11    1 CP1
CONECT      H12    1 CP1
xxCONECT      HOW    1 O32
xxCONECT      HOX    1 O33
CONECT      HS2    1 CS2
CONECT      H31    1 CS3
CONECT      H32    1 CS3
CONECT      H33    1 CS3
CONECT      HO4    1 OS4
END   
HET    MCA             95
HETNAM     MCA METHYLMALONYL-COENZYME A
FORMUL      MCA    C25 H40 N7 O19 P3 S1

RESIDUE   MCB      7
CONECT      CA     4 C    HA1  HA2 HA1A
CONECT      C      3 CA   O    H
CONECT      O      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HA1A    1 CA
CONECT      H      1 C
END   
HET    MCB              7
HETNAM     MCB METHYLENE CARBONYL GROUP
FORMUL      MCB    C2 H4 O1

RESIDUE   MCD     97
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  CPS HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CPS    4 CP1  CS1 HPS1 HPS2
CONECT      CS1    3 CPS  OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3  CS4  HS2
CONECT      CS3    4 CS2 HS31 HS32 HS33
CONECT      CS4    3 CS2  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HPS1    1 CPS
CONECT     HPS2    1 CPS
CONECT      HS2    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HS33    1 CS3
CONECT     HOS5    1 OS5
END   
HET    MCD             97
HETNAM     MCD METHYLMALONYL(CARBADETHIA)-COENZYME A
FORMUL      MCD    C26 H42 N7 O19 P3

RESIDUE   MCE      8
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   CL   H21  H22
CONECT      CL     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    MCE              8
HETNAM     MCE CHLOROETHYL GROUP
FORMUL      MCE    C2 H5 Cl1

RESIDUE   MCF     39
CONECT      O8     2 C8   HO8
CONECT      C8     4 O8   C7   C9   H8
CONECT      C7     4 C8   N6   H7   H7A
CONECT      N6     3 C7   C5   HN6
CONECT      C5     3 N6   N4   H5
CONECT      N4     2 C5   C10
CONECT      C10    3 N4   C9   N3
CONECT      C9     3 C8   C10  N1
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C10  C2   C1S
CONECT      C1S    4 N3   C2S  O4S  H1S
CONECT      C2S    4 C1S  O2S  C3S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      O4S    2 C1S  C4S
CONECT      C4S    4 O4S  C3S  C5S  H4S
CONECT      C3S    4 C2S  C4S  O3S  H3S
CONECT      O3S    2 C3S HO3S
CONECT      C5S    4 C4S  S5S  H5S H5SA
CONECT      S5S    2 C5S  C6S
CONECT      C6S    4 S5S  H6S H6SA H6SB
CONECT      HO8    1 O8
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN6    1 N6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
CONECT      H4S    1 C4S
CONECT      H3S    1 C3S
CONECT     HO3S    1 O3S
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
CONECT      H6S    1 C6S
CONECT     H6SA    1 C6S
CONECT     H6SB    1 C6S
END   
HET    MCF             39
HETNAM     MCF (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8
HETNAM   2 MCF -tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
FORMUL      MCF    C12 H18 N4 O4 S1

RESIDUE   MCG     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   CM
CONECT      C      3 CA   O    OXT
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD1    3 CG1  CE   HD1
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD1  CD2  CZ
CONECT      CZ     3 CE   OH2  OH1
CONECT      OH2    2 CZ   HH2
CONECT      OH1    1 CZ
CONECT      O      1 C
CONECT      OXT    2 C    HT
CONECT      CM     4 CA   HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH2    1 OH2
CONECT      HT     1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MCG             26
HETSYN     MCG 4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
HETNAM     MCG (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE
FORMUL      MCG    C10 H11 N1 O4

RESIDUE   MCH      5
CONECT      C1     4 CL2  CL1  CL3  H1
CONECT      CL2    1 C1
CONECT      CL1    1 C1
CONECT      CL3    1 C1
CONECT      H1     1 C1
END   
HET    MCH              5
HETSYN     MCH Chloroform CHCl3
HETNAM     MCH trichloromethane
FORMUL      MCH    C1 H1 Cl3

RESIDUE   MCI     48
CONECT      C2     3 C1   C3   C12
CONECT      C1     3 C2   C6   H11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C12    4 C2   C13 H121 H122
CONECT      C13    4 C12  C16 H131 H132
CONECT      C16    4 C13  C19  C23 H161
CONECT      C19    4 C16  S20 H191 H192
CONECT      S20    2 C19  HS
CONECT      C23    3 C16  O25  N26
CONECT      O25    1 C23
CONECT      N26    2 C23  C27
CONECT      C27    3 N26  C28  C31
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT      C31    3 C27  C33  S36
CONECT      C33    3 C31  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  S36  C37
CONECT      S36    2 C31  C35
CONECT      C37    4 C35  N38 H371 H372
CONECT      N38    3 C37  C41  N44
CONECT      C41    3 N38  N42 H411
CONECT      N42    2 C41  N43
CONECT      N43    2 N42  N44
CONECT      N44    2 N38  N43
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HS     1 S20
CONECT      H30    1 O30
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H411    1 C41
END   
HET    MCI             48
HETSYN     MCI MERCAPTOCARBOXYLATE INHIBITOR
HETNAM     MCI (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-
HETNAM   2 MCI YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
FORMUL      MCI    C19 H19 N5 O3 S2

RESIDUE   MCJ     78
CONECT      C1     3 O1   C4   C16
CONECT      N1     3 C19  C22  HN1
CONECT      O1     2 C1   H28
CONECT      C3     3 O3   C6   C18
CONECT      N3     3 C21  C24  HN3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C1   O4   C7
CONECT      O4     2 C4   H29
CONECT      C6     3 C3   O6   C9
CONECT      O6     2 C6   HO6
CONECT      C7     3 C4   C10  H7
CONECT      O7     1 C19
CONECT      C9     3 C6   C12  H9
CONECT      O9     1 C21
CONECT      C10    3 C7   C13  H10
CONECT      O10    1 C25
CONECT      C12    3 C9   C15  H12
CONECT      O12    1 C27
CONECT      C13    3 C10  C16  H13
CONECT      O14    2 C27 HO14
CONECT      C15    3 C12  C18  H15
CONECT      O15    2 C25  C30
CONECT      C16    3 C1   C13  C19
CONECT      C18    3 C3   C15  C21
CONECT      C19    3 N1   O7   C16
CONECT      C21    3 N3   O9   C18
CONECT      C22    4 N1   C25  C32  H22
CONECT      C24    4 N3   C27  C30  H24
CONECT      C25    3 O10  O15  C22
CONECT      C27    3 O12  O14  C24
CONECT      C30    4 O15  C24  H30 H30A
CONECT      C32    4 C22  O33  H32 H32A
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  O35  C36
CONECT      O35    1 C34
CONECT      C36    4 C34  N37  C38  H36
CONECT      N37    3 C36  C40 HN37
CONECT      C38    4 C36  O39  H38 H38A
CONECT      O39    2 C38 HO39
CONECT      C40    3 N37  O41  C42
CONECT      O41    1 C40
CONECT      C42    3 C40  C43  C47
CONECT      C43    3 C42  C44  O48
CONECT      C44    3 C43  C45  O49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      O48    2 C43 HO48
CONECT      O49    2 C44 HO49
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H36    1 C36
CONECT     HN37    1 N37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HO39    1 O39
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     HO48    1 O48
CONECT     HO49    1 O49
CONECT      H28    1 O1
CONECT      H29    1 O4
END   
HET    MCJ             78
HETNAM     MCJ N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy
HETNAM   2 MCJ droxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl
HETNAM   3 MCJ )carbonyl]-L-seryl}oxy)propanoyl]-D-serine
FORMUL      MCJ    C30 H29 N3 O16

RESIDUE   MCK     64
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   O11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C12  HN9
CONECT      O10    2 C2  HO10
CONECT      O11    2 C3  HO11
CONECT      C12    4 N9   C13  C14  H12
CONECT      C13    3 C12  O16  O17
CONECT      C14    4 C12  O15  H14 H14A
CONECT      O15    2 C14  C24
CONECT      O16    1 C13
CONECT      O17    2 C13  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  N20  C21  H19
CONECT      N20    3 C19  C29 HN20
CONECT      C21    3 C19  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21 HO23
CONECT      C24    3 O15  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  N27  C28  H26
CONECT      N27    3 C26 HN27 HN2A
CONECT      C28    4 C26  O45  H28 H28A
CONECT      C29    3 N20  O30  C31
CONECT      O30    1 C29
CONECT      C31    3 C29  C32  C36
CONECT      C32    3 C31  C33  O37
CONECT      C33    3 C32  C34  O38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      O37    2 C32 HO37
CONECT      O38    2 C33 HO38
CONECT      O45    2 C28 HO45
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT     HO23    1 O23
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HO37    1 O37
CONECT     HO38    1 O38
CONECT     HO45    1 O45
END   
HET    MCK             64
HETNAM     MCK N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihy
HETNAM   2 MCK droxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-
HETNAM   3 MCK serine
FORMUL      MCK    C23 H25 N3 O13

RESIDUE   MCL     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CX1  HZ
CONECT      CX1    4 NZ   C1   CX2  HX1
CONECT      C1     4 CX1  H11  H12  H13
CONECT      CX2    3 CX1  O1   O2
CONECT      O1     2 CX2  HO1
CONECT      O2     1 CX2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HX1    1 CX1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    MCL             33
HETNAM     MCL NZ-(1-CARBOXYETHYL)-LYSINE
FORMUL      MCL    C9 H18 N2 O4

RESIDUE   MCM     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    C2   C9
CONECT      C2     3 CA   C3   H2
CONECT      C3     3 C2   C7   O1
CONECT      C4     3 C5   O1   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C3   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 CA   C8   H9
CONECT      C10    4 C6  H101 H102 H103
CONECT      O1     2 C3   C4
CONECT      O2     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MCM             22
HETSYN     MCM 7-AMINO-4-METHYLCOUMARIN
HETNAM     MCM 7-AMINO-4-METHYL-CHROMEN-2-ONE
FORMUL      MCM    C10 H9 N1 O2

RESIDUE   MCN     66
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2D  O4D  H1'
CONECT      C2D    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2D HO2'
CONECT      C3'    4 C2D  C4D  O3'  H3'
CONECT      C4D    4 C3'  O4D  C5'  H4'
CONECT      O4D    2 C1'  C4D
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4D  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C10
CONECT      C10    4 O3B  C9' H101 H102
CONECT      C9'    4 C10  C8'  O9'  H9'
CONECT      C8'    3 C9'  S8'  C7'
CONECT      S8'    2 C8'  HS8
CONECT      C7'    3 C8'  S7'  C6'
CONECT      S7'    2 C7'  HS7
CONECT      C6'    3 C7'  C7   N5'
CONECT      C7     3 C6'  O9'  N8'
CONECT      O9'    2 C9'  C7
CONECT      N5'    2 C6'  C4A
CONECT      C4A    3 N5'  C4B  C4'
CONECT      N8'    2 C7   C4B
CONECT      C4B    3 C4A  N8'  N1'
CONECT      N1'    2 C4B  C2'
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN21 HN22
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C4A  N3'  O4'
CONECT      O4'    2 C4'  HO4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4D
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9'    1 C9'
CONECT      HS8    1 S8'
CONECT      HS7    1 S7'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT      HO4    1 O4'
END   
HET    MCN             66
HETNAM     MCN PTERIN CYTOSINE DINUCLEOTIDE
FORMUL      MCN    C19 H22 N8 O13 P2 S2

RESIDUE   MCO     29
CONECT      O2     1 C9
CONECT      C9     3 O2   O3   C8
CONECT      O3     2 C9  HO31
CONECT      C8     4 C9   C7   N   HC81
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   N   HC51 HC52
CONECT      N      3 C8   C5   C4
CONECT      C4     3 N    O1   C2
CONECT      O1     1 C4
CONECT      C2     4 C4   C3   C1  HC21
CONECT      C3     4 C2  HC31 HC32 HC33
CONECT      C1     4 C2   S   HC11 HC12
CONECT      S      2 C1   HS1
CONECT     HO31    1 O3
CONECT     HC81    1 C8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC33    1 C3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HS1    1 S
END   
HET    MCO             29
HETNAM     MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXY
HETNAM   2 MCO LIC ACID
FORMUL      MCO    C9 H15 N1 O3 S1

RESIDUE   MCP     23
CONECT      N      3 C1   C5   HN
CONECT      C1     4 N    C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C6     3 C1   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      C7     4 C3   H71  H72  H73
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MCP             23
HETNAM     MCP 2-CARBOXY-4-METHYLPIPERIDINE
FORMUL      MCP    C7 H13 N1 O2

RESIDUE   MCR      9
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   S2   H21  H22
CONECT      S2     2 C2   HS2
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS2    1 S2
END   
HET    MCR              9
HETSYN     MCR MERCAPTOACETIC ACID
HETNAM     MCR SULFANYLACETIC ACID
FORMUL      MCR    C2 H4 O2 S1

RESIDUE   MCS     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   SAI HBC1 HBC2
CONECT      SAI    2 CB   CAK
CONECT      CAK    3 SAI  OAC  CAG
CONECT      OAC    1 CAK
CONECT      CAG    4 CAK  CAJ HAG1 HAG2
CONECT      CAJ    3 CAG  OAE  OAB
CONECT      OAE    2 CAJ  HAE
CONECT      OAB    1 CAJ
CONECT      OXT    2 C    HOT
CONECT      HA     1 CA
CONECT      HOT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 OAE
END   
HET    MCS             22
HETNAM     MCS MALONYL CYSTEINE
FORMUL      MCS    C6 H9 N1 O5 S1

RESIDUE   MCT     17
CONECT      C1     3 C2   C6   C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C1   H1   H2A  H3
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3     1 C
END   
HET    MCT             17
HETSYN     MCT 4-METHYL-1,2-BENZENEDIOL
HETNAM     MCT 4-METHYLCATECHOL
FORMUL      MCT    C7 H8 O2

RESIDUE   MCU     29
CONECT      C4A    4 O4   H1   H2   H3
CONECT      O4     2 C4A  C4
CONECT      C4     4 O4   C3   C5   H4
CONECT      C3     4 C4   O3   C2   H5
CONECT      O3     2 C3   H6
CONECT      C2     4 C3   O2   C1   H7
CONECT      O2     2 C2   H8
CONECT      C1     4 C2   O1   O5   H9
CONECT      O1     2 C1   H10
CONECT      O5     2 C1   C5
CONECT      C5     4 C4   O5   C6   H11
CONECT      C6     3 C5   O6   O6A
CONECT      O6     1 C6
CONECT      O6A    2 C6   C6A
CONECT      C6A    4 O6A  H12  H13  H14
CONECT      H1     1 C4A
CONECT      H2     1 C4A
CONECT      H3     1 C4A
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C2
CONECT      H8     1 O2
CONECT      H9     1 C1
CONECT      H10    1 O1
CONECT      H11    1 C5
CONECT      H12    1 C6A
CONECT      H13    1 C6A
CONECT      H14    1 C6A
END   
HET    MCU             29
HETNAM     MCU methyl 4-O-methyl-beta-D-glucopyranuronate
FORMUL      MCU    C8 H14 O7

RESIDUE   MCV     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAC
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   SAO
CONECT      C5     3 C4   C6   CAT
CONECT      C6     3 N1   C5   NAD
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAB    4 OAN  HAB HABA HABB
CONECT      NAC    3 C2  HNAC HNAA
CONECT      NAD    3 C6  HNAD HNAB
CONECT      CAE    3 CAF  CAP  HAE
CONECT      CAF    3 CAE  CAU  HAF
CONECT      CAG    3 SAO  CAT  HAG
CONECT      CAH    3 CAP  CAR  HAH
CONECT      CAI    4 CAJ  CAR  HAI HAIA
CONECT      CAJ    4 CAI  CAT  HAJ HAJA
CONECT      OAM    2 CAA  CAP
CONECT      OAN    2 CAB  CAU
CONECT      SAO    2 C4   CAG
CONECT      CAP    3 CAE  CAH  OAM
CONECT      CAR    3 CAH  CAI  CAU
CONECT      CAT    3 C5   CAG  CAJ
CONECT      CAU    3 CAF  OAN  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    MCV             41
HETNAM     MCV 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine
HETNAM   2 MCV -2,4-diamine
FORMUL      MCV    C16 H18 N4 O2 S1

RESIDUE   MCW     16
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      O3     2 C7   C6
CONECT      C6     3 O3   C5   C4
CONECT      C5     3 C6   C3   H5
CONECT      C3     3 C5   O1   C1
CONECT      O1     1 C3
CONECT      C1     3 C3   C2   H1
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C6   C2   O2
CONECT      O2     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    MCW             16
HETNAM     MCW 2-methoxycyclohexa-2,5-diene-1,4-dione
FORMUL      MCW    C7 H6 O3

RESIDUE   MCX     91
CONECT      C1     3 O2   N3   N11
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   H1
CONECT      C4     4 N3   C5   C6   C10
CONECT      C5     4 C4   H2   H3   H4
CONECT      C6     4 C4   C7   H5   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   H9   H10
CONECT      C9     4 C8   C10  H11  H12
CONECT      C10    4 C4   C9   H13  H14
CONECT      N11    3 C1   C12  H15
CONECT      C12    4 N11  C13  C17  H16
CONECT      C13    4 C12  C14  C15  C16
CONECT      C14    4 C13  H17  H18  H19
CONECT      C15    4 C13  H20  H21  H22
CONECT      C16    4 C13  H23  H24  H25
CONECT      C17    3 C12  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  C21
CONECT      C20    4 N19  C23  H26  H27
CONECT      C21    4 N19  C22  C27  H28
CONECT      C22    4 C21  C23  C24  H29
CONECT      C23    4 C20  C22  C24  H30
CONECT      C24    4 C22  C23  C25  C26
CONECT      C25    4 C24  H31  H32  H33
CONECT      C26    4 C24  H34  H35  H36
CONECT      C27    3 C21  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  H37
CONECT      C30    4 N29  C31  C37  H38
CONECT      C31    4 C30  C32  H39  H40
CONECT      C32    4 C31  C33  C34  H41
CONECT      C33    4 C32  C35  H42  H43
CONECT      C34    4 C32  C35  H44  H45
CONECT      C35    4 C33  C34  H46  H47
CONECT      O36    2 C37  H48
CONECT      C37    4 C30  O36  C40  H49
CONECT      O38    1 C40
CONECT      C40    3 C37  O38  N39
CONECT      N39    3 C40  H50  H51
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 N11
CONECT      H16    1 C12
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C23
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C25
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C26
CONECT      H37    1 N29
CONECT      H38    1 C30
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C32
CONECT      H42    1 C33
CONECT      H43    1 C33
CONECT      H44    1 C34
CONECT      H45    1 C34
CONECT      H46    1 C35
CONECT      H47    1 C35
CONECT      H48    1 O36
CONECT      H49    1 C37
CONECT      H50    1 N39
CONECT      H51    1 N39
END   
HET    MCX             91
HETSYN     MCX Boceprevir derivative, bound form
HETNAM     MCX (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-
HETNAM   2 MCX oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyc
HETNAM   3 MCX lohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2
HETNAM   4 MCX -carboxamide
FORMUL      MCX    C30 H51 N5 O5

RESIDUE   MCY     32
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5' HO5'
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HO5'    1 O5'
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
END   
HET    MCY             32
HETNAM     MCY 5-METHYL-2'-DEOXYCYTIDINE
FORMUL      MCY    C10 H15 N3 O4

RESIDUE   MCZ     72
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  O22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      O22    2 C20  C23
CONECT      C23    4 O22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  O28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      O28    2 C25 HO28
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HO28    1 O28
END   
HET    MCZ             72
HETSYN     MCZ Maxacalcitol
HETNAM     MCZ (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methyl
HETNAM   2 MCZ butoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
FORMUL      MCZ    C26 H42 O4

RESIDUE   MD0     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CG2  HB
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   HNE HNEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT     HNEA    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    MD0             24
HETNAM     MD0 5-amino-D-isoleucine
FORMUL      MD0    C6 H14 N2 O2

RESIDUE   MD1     73
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O3B    2 PB   PA
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   C10
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  H1
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C7   H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C15  C20
CONECT      C15    3 C16  O14  N17
CONECT      O14    1 C15
CONECT      N17    3 C15  C17  H17
CONECT      C17    3 N17  N16  N18
CONECT      N16    3 C17 H161 H162
CONECT      N18    2 C17  C20
CONECT      C20    3 C16  N18  N8
CONECT      N8     2 C20  C7
CONECT      C7     3 C14  N8   H7
CONECT      PA     4 O3B  O1A  O2A  O5'
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
xxCONECT      H1B    1 O1B
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1     1 O11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H17    1 N17
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H7     1 C7
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    MD1             73
HETNAM     MD1 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PT
HETNAM   2 MD1 ERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER
HETNAM   3 MD1  GUANYLATE ESTER
FORMUL      MD1    C20 H26 N10 O13 P2 S2

RESIDUE   MD2     34
CONECT      C1     3 C2  HC11 HC1A
CONECT      C6     4 C7   N5  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C13 HC12
CONECT      C2     2 C1   C3
CONECT      C3     3 C2   C4   HC3
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      N5     3 C6   C4   HN5
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   N10 HC91 HC92
CONECT      N10    3 C11  C9  HN10
CONECT      C13    2 C12  C14
CONECT      C14    3 C13 H141 H142
CONECT     HC11    1 C1
CONECT     HC1A    1 C1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC12    1 C12
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN5    1 N5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HN10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    MD2             34
HETSYN     MD2 MDL72527
HETNAM     MD2 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
FORMUL      MD2    C12 H20 N2

RESIDUE   MD3     38
CONECT      C16    3 C12  C15  H16
CONECT      N      3 C02  CA   H2
CONECT      O05    1 C01
CONECT      SG     2 CB   C06
CONECT      C01    3 O05  C02  O04
CONECT      OXT    2 C    HXT
CONECT      C02    3 N    C01  O03
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      O03    1 C02
CONECT      C      3 OXT  O    CA
CONECT      O04    2 C01 HO04
CONECT      CB     4 SG   CA   HB2  HB3
CONECT      C06    4 SG   C07  H06 H06A
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C12  C13
CONECT      C11    3 C07  C12  H11
CONECT      C12    3 C16  C10  C11
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      H16    1 C16
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT     HO04    1 O04
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    MD3             38
HETNAM     MD3 N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cystein
HETNAM   2 MD3 e
FORMUL      MD3    C16 H15 N1 O5 S1

RESIDUE   MD5     34
CONECT      C      3 OXT  CA   O
CONECT      N      3 CA   CAB  H2
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SAL  HB2  HB3
CONECT      CAA    3 CAB  OAI  OAJ
CONECT      CAB    3 N    CAA  OAH
CONECT      OAH    1 CAB
CONECT      OAI    2 CAA HOAI
CONECT      OAJ    1 CAA
CONECT      SAL    2 CB   CAM
CONECT      CAM    4 SAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  NAT
CONECT      CAS    3 CAN  CAR  HAS
CONECT      NAT    3 CAR  OAU  OAV
CONECT      OAU    1 NAT
CONECT      OAV    1 NAT
CONECT      O      1 C
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HOAI    1 OAI
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
END   
HET    MD5             34
HETNAM     MD5 N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
FORMUL      MD5    C12 H12 N2 O7 S1

RESIDUE   MD6     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   C3   H2
CONECT      O      1 C
CONECT      CA     4 C    N    HA2  HA3
CONECT      N2     2 C4   C5
CONECT      OXT    2 C    HXT
CONECT      C3     3 N    O3   C4
CONECT      O3     1 C3
CONECT      C4     3 N2   C3   C8
CONECT      O4     2 C8   HO4
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C4   O4   C7
CONECT      H2     1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HXT    1 OXT
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    MD6             22
HETNAM     MD6 N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
FORMUL      MD6    C8 H8 N2 O4

RESIDUE   MD7     39
CONECT      CAN    4 CAO  CAW  HAN HANA
CONECT      CAO    4 CAN  CAW  HAO HAOA
CONECT      CAW    4 CAN  CAO  CAS  HAW
CONECT      CAS    3 CAW  OAC  CAR
CONECT      OAC    2 CAS HOAC
CONECT      CAR    3 CAS  CAD  CAQ
CONECT      CAD    2 CAR  NAA
CONECT      NAA    1 CAD
CONECT      CAQ    3 CAR  OAB  NAP
CONECT      OAB    1 CAQ
CONECT      NAP    3 CAQ  CAT HNAP
CONECT      CAT    3 NAP  CAK  CAJ
CONECT      CAK    3 CAT  CAM  HAK
CONECT      CAM    3 CAK  CAV  HAM
CONECT      CAJ    3 CAT  CAL  HAJ
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAV    3 CAM  CAL  CAU
CONECT      CAU    3 CAV  CAH  CAI
CONECT      CAH    3 CAU  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAU  CAG  HAI
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAW    1 CAW
CONECT     HOAC    1 OAC
CONECT     HNAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    MD7             39
HETSYN     MD7 N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacryla
HETSYN   2 MD7 mide
HETNAM     MD7 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxypro
HETNAM   2 MD7 p-2-enamide
FORMUL      MD7    C19 H16 N2 O2

RESIDUE   MDA     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C3'  O3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C3'    4 C3  H3'1 H3'2 H3'3
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    MDA             25
HETNAM     MDA 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE
FORMUL      MDA    C7 H14 O4

RESIDUE   MDB     65
CONECT      C      3 O    CA   NAS
CONECT      N      3 CA   CAG  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  CAC  CAD
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAC    4 CB   HAC HACA HACB
CONECT      CAD    4 CB   HAD HADA HADB
CONECT      CAG    3 N    OAH  NAI
CONECT      OAH    1 CAG
CONECT      NAI    3 CAG  CAJ HNAI
CONECT      CAJ    3 NAI  CAK  CAP
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAP  HAN
CONECT      CAP    3 CAJ  CAN  OAP
CONECT      OAP    2 CAP  CAQ
CONECT      CAQ    4 OAP  HAQ HAQA HAQB
CONECT      NAS    3 C    CAT  CAY
CONECT      CAT    4 NAS  CAU  HAT HATA
CONECT      CAU    3 CAT  OAV  NAW
CONECT      OAV    1 CAU
CONECT      NAW    3 CAU  OAX HNAW
CONECT      OAX    2 NAW HOAX
CONECT      CAY    4 NAS  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  CBD  HAZ
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CAZ  CBC  HBD HBDA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAW    1 NAW
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
END   
HET    MDB             65
HETNAM     MDB (S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethy
HETNAM   2 MDB l)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
FORMUL      MDB    C22 H34 N4 O5

RESIDUE   MDC     49
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   C6
CONECT      C5     3 C1   N4   O5
CONECT      O5     1 C5
CONECT      C6     3 N4   C7   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C13
CONECT      O9     1 C9
CONECT      O11    2 C12  C28
CONECT      C12    3 O11  O12  C13
CONECT      O12    1 C12
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C24  H14
CONECT      C24    3 C14  C28  C15
CONECT      C28    3 O11  C24  C18
CONECT      C15    3 C24  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N17  C18
CONECT      N17    3 C17  C19  C21
CONECT      C18    3 C28  C17  H18
CONECT      C19    4 N17  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 N17  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    MDC             49
HETNAM     MDC N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARB
HETNAM   2 MDC OXAMIDE
FORMUL      MDC    C20 H21 N3 O5

RESIDUE   MDD      9
CONECT      OA4    1 CA5
CONECT      CA5    3 OA4  CA6  HA5
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    3 CA6  OA8  HA7
CONECT      OA8    1 CA7
CONECT      HA5    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA7    1 CA7
END   
HET    MDD              9
HETNAM     MDD MALONALDEHYDE
FORMUL      MDD    C3 H4 O2

RESIDUE   MDE    118
CONECT      P1A    4 O1A  O2A  O5B  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H8
CONECT      C2B    4 C1B  O2B  C3B  H1
CONECT      O2B    2 C2B  H2
CONECT      C3B    4 C4B  C2B  O3B  H3
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7B  O8B  O9B
CONECT      O7B    2 P3B  H7'
CONECT      O8B    2 P3B  H8'
CONECT      O9B    1 P3B
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    3 CBP  OAP  C9P
CONECT      OAP    1 CAP
CONECT      C9P    4 CAP  O9P  N8P  H9
CONECT      O9P    2 C9P  HO9
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1'
CONECT      C1'    3 S1P  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  SG   C6'  H5'
CONECT      SG     2 C5'  CB
CONECT      CB     4 SG   CB1  HB1  HB2
CONECT      CB1    3 CB   OB1 HB11
CONECT      OB1    1 CB1
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  C10 H9'1 H9'2
CONECT      C10    4 C9' H101 H102 H103
xxCONECT      HO2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4'    1 C4B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HN7    1 N7A
CONECT      H8     1 C8A
CONECT      H1     1 C2B
CONECT      H2     1 O2B
CONECT      H3     1 C3B
xxCONECT      H7'    1 O7B
xxCONECT      H8'    1 O8B
xxCONECT      HO5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H9     1 C9P
CONECT      HO9    1 O9P
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5'    1 C5'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB11    1 CB1
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MDE            118
HETNAM     MDE 5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
FORMUL      MDE    C33 H55 N7 O18 P3 S2 1+

RESIDUE   MDF     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CG   C    HA
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   OH1
CONECT      CE2    3 CD2  CZ   OH2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH1    2 CE1  HH1
CONECT      OH2    2 CE2  HH2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    CH3
CONECT      CH3    4 OXT  H31  H32  H33
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HZ     1 CZ
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      H31    1 CH3
CONECT      H32    1 CH3
CONECT      H33    1 CH3
END   
HET    MDF             25
HETNAM     MDF META, META'-DI-HYDROXY-PHENYLALANINE
FORMUL      MDF    C9 H11 N1 O4

RESIDUE   MDG     48
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MDG             48
HETNAM     MDG 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
FORMUL      MDG    C11 H19 N5 O11 P2

RESIDUE   MDH     17
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     3 CA   CG   HB
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    MDH             17
HETNAM     MDH N-METHYLDEHYDROBUTYRINE
FORMUL      MDH    C5 H9 N1 O2

RESIDUE   MDJ     39
CONECT      P      4 O1P  O2P  O5'  O8
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P    H16
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    4 C3   O21  H20 H20A
CONECT      O21    2 C20 HO21
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O8     2 P    H17
xxCONECT      H16    1 O1P
xxCONECT      H17    1 O8
END   
HET    MDJ             39
HETNAM     MDJ 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 MDJ ranosyl)-3-(hydroxymethyl)pyridin-2(1H)-one
FORMUL      MDJ    C11 H17 N2 O8 P1

RESIDUE   MDK     38
CONECT      P      4 O1P  O2P  O5'  O7
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C21
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    4 C3   H21 H21A H21B
CONECT      O2P    2 P    H16
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O7     2 P    H17
xxCONECT      H16    1 O2P
xxCONECT      H17    1 O7
END   
HET    MDK             38
HETNAM     MDK 4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 MDK ranosyl)-3-methylpyridin-2(1H)-one
FORMUL      MDK    C11 H17 N2 O7 P1

RESIDUE   MDL     69
CONECT      N2     3 C6   C1   HN2
CONECT      C6     4 N2   C7   C55  H6
CONECT      C7     3 C6   O9   N8
CONECT      O9     1 C7
CONECT      C55    4 C6   C57 H551 H552
CONECT      C57    3 C55  C60  C64
CONECT      C60    3 C57  C61  H60
CONECT      C64    3 C57  C63  H64
CONECT      C61    3 C60  C62  H61
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C61  C63  H62
CONECT      C1     4 N2   H11  H12  H13
CONECT      N8     3 C7   C18  C11
CONECT      C18    4 N8   C21  C15  H18
CONECT      C21    3 C18  O24  N23
CONECT      O24    1 C21
CONECT      C15    4 C18  C12 H151 H152
CONECT      C12    4 C15  C11 H121 H122
CONECT      C11    4 N8   C12 H111 H112
CONECT      N23    3 C21  C25  HN3
CONECT      C25    4 N23  C26  C44  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C30  C31
CONECT      C30    3 C27  N33  H30
CONECT      C31    3 C27  C32  C37
CONECT      C32    3 C31  N33  C34
CONECT      N33    3 C30  C32 HN33
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C31  C36  H37
CONECT      C44    3 C25  O46  C47
CONECT      O46    1 C44
CONECT      C47    4 C44  F48  F49  C50
CONECT      F48    1 C47
CONECT      F49    1 C47
CONECT      C50    4 C47  F51  F52  F53
CONECT      F51    1 C50
CONECT      F52    1 C50
CONECT      F53    1 C50
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H60    1 C60
CONECT      H64    1 C64
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H18    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN3    1 N23
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 C30
CONECT     HN33    1 N33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    MDL             69
HETNAM     MDL [DEHYDROXY-N-METHYL-TYROSYL-PROLINYL]-[4,4,5,5,5-PENTAF
HETNAM   2 MDL LUORO-3-OXY-1-[3-INDOLYL]-PENT-2-YL]AMINE
FORMUL      MDL    C28 H29 F5 N4 O3

RESIDUE   MDM     48
CONECT      C1     4 C2   O5   O3'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    4 O1' H7'1 H7'2 H7'3
CONECT      O1'    2 C1'  C7'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C1   C3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    MDM             48
HETNAM     MDM METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE
FORMUL      MDM    C13 H24 O11

RESIDUE   MDN     15
CONECT      O3     2 P1   HO3
CONECT      P1     4 O3   O1   O2   C4
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      C4     4 P1   P5   H41  H42
CONECT      P5     4 C4   O6   O7   O8
CONECT      O6     1 P5
CONECT      O7     2 P5   HO7
CONECT      O8     2 P5   HO8
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    MDN             15
HETNAM     MDN METHYLENEDIPHOSPHONIC ACID
FORMUL      MDN    C1 H6 O6 P2

RESIDUE   MDO     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C1   CB   HCA
CONECT      C1     3 CA   N2   N3
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    3 CA2 HB21 HB22
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    MDO             25
HETSYN     MDO 4-METHYLIDENE-5-ONE; PEPTIDE DERIVED CHROMOPHORE
HETNAM     MDO {2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-
HETNAM   2 MDO 1H-imidazol-1-yl}acetic acid
FORMUL      MDO    C8 H11 N3 O3

RESIDUE   MDP     40
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C10  C11
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O3   C8   C9   H7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    3 N2   O10  O11
CONECT      O10    1 C10
CONECT      O11    2 C10  H11
CONECT      C11    4 N2  H111 H112 H113
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H11    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    MDP             40
HETNAM     MDP N-CARBOXY-N-METHYL-MURAMIC ACID
FORMUL      MDP    C11 H19 N1 O9

RESIDUE   MDQ     38
CONECT      P      4 O1P  O2P  O5'  O8
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C20
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H1N4 H2N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C20    4 N3   O21  H20 H161
CONECT      O21    1 C20
CONECT      O2P    2 P    H15
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      O8     2 P    H16
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H20    1 C20
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
xxCONECT      H15    1 O2P
xxCONECT      H16    1 O8
CONECT     H161    1 C20
END   
HET    MDQ             38
HETNAM     MDQ 2'-deoxy-3-(oxidomethyl)cytidine 5'-(dihydrogen phospha
HETNAM   2 MDQ te)
FORMUL      MDQ    C10 H16 N3 O8 P1

RESIDUE   MDR     32
CONECT      C6'    4 C6  H6'1 H6'2 H6'3
CONECT      C6     3 C6'  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C1'  C4'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    MDR             32
HETNAM     MDR 9-(2-DEOXY-BETA-D-RIBOFURANOSYL)-6-METHYLPURINE
FORMUL      MDR    C11 H14 N4 O3

RESIDUE   MDS     55
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C10  H1
CONECT      C2     4 C1   O2   N4   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   C10  H3
CONECT      C4     4 C3   N1   H41  H42
CONECT      N1     3 C4   S1   HN1
CONECT      S1     4 N1   O3   O4   N2
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N2     3 S1   C5   HN2
CONECT      C5     3 N2   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   N3   C7   H6
CONECT      N3     3 C6  HN31 HN32
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S2   H81  H82
CONECT      S2     2 C8   C9
CONECT      C9     4 S2   H91  H92  H93
CONECT      C10    4 C1   C3   O6   H10
CONECT      O6     2 C10  HO6
CONECT      N4     3 C2   C11  C15
CONECT      C11    3 N4   N5   H11
CONECT      N5     2 C11  C12
CONECT      C12    3 N5   C13  C15
CONECT      C13    3 C12  N6   N8
CONECT      N6     2 C13  C14
CONECT      C14    3 N6   N7   H14
CONECT      N7     2 C14  C15
CONECT      C15    3 N4   C12  N7
CONECT      N8     3 C13 HN81 HN82
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    MDS             55
HETNAM     MDS N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
FORMUL      MDS    C15 H24 N8 O6 S2

RESIDUE   MDU     40
CONECT      P      4 O1P  O2P  O5'  O9
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C21
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P    H14
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    4 N3   O22  H21  H16
CONECT      O22    2 C21  H17
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H21    1 C21
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      O9     2 P    H15
xxCONECT      H14    1 O1P
xxCONECT      H15    1 O9
CONECT      H16    1 C21
CONECT      H17    1 O22
END   
HET    MDU             40
HETNAM     MDU 3-(hydroxymethyl)thymidine 5'-(dihydrogen phosphate)
FORMUL      MDU    C11 H17 N2 O9 P1

RESIDUE   MDV     42
CONECT      P      4 O1P  O2P  O5'  O8
CONECT      N1     3 C2   C6   C22
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     2 C6   C23
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C22    4 N1   C23  H1   O24
CONECT      C23    4 N6   C22  O26 H141
CONECT      H1     1 C22
CONECT      O26    2 C23  H15
CONECT      O2P    2 P    H13
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      O8     2 P    H14
xxCONECT      H13    1 O2P
xxCONECT      H14    1 O8
CONECT      O24    2 C22  H16
CONECT     H141    1 C23
CONECT      H15    1 O26
CONECT      H16    1 O24
END   
HET    MDV             42
HETNAM     MDV (7S,8S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 MDV ranosyl)-7,8-dihydro-3H-imidazo[2,1-i]purine-7,8-diol
FORMUL      MDV    C12 H16 N5 O8 P1

RESIDUE   MDW     48
CONECT      C3     3 C2   C4   H28
CONECT      C2     3 C3   O1   C7
CONECT      O1     2 C2   H27
CONECT      C7     3 C2   O12  C6
CONECT      O12    2 C7   C13
CONECT      C13    4 O12  H35  H36  H37
CONECT      C6     3 C7   C5   H29
CONECT      C5     3 C6   C8   C4
CONECT      C8     4 C5   C14  N9   H30
CONECT      C14    3 C8   O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  O17  H38
CONECT      O17    2 N16  H39
CONECT      C4     3 C3   C5   C10
CONECT      C10    4 C4   C11  H31  H32
CONECT      C11    4 C10  N9   H33  H34
CONECT      N9     3 C8   C11  S18
CONECT      S18    4 N9   O40  O41  C19
CONECT      O40    1 S18
CONECT      O41    1 S18
CONECT      C19    3 S18  C20  C24
CONECT      C20    3 C19  C21  H48
CONECT      C21    3 C20  C22  H42
CONECT      C22    3 C21  O25  C23
CONECT      O25    2 C22  C26
CONECT      C26    4 O25  H45  H46  H47
CONECT      C23    3 C22  C24  H43
CONECT      C24    3 C19  C23  H44
CONECT      H28    1 C3
CONECT      H27    1 O1
CONECT      H35    1 C13
CONECT      H36    1 C13
CONECT      H37    1 C13
CONECT      H29    1 C6
CONECT      H30    1 C8
CONECT      H38    1 N16
CONECT      H39    1 O17
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C11
CONECT      H34    1 C11
CONECT      H48    1 C20
CONECT      H42    1 C21
CONECT      H45    1 C26
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H43    1 C23
CONECT      H44    1 C24
END   
HET    MDW             48
HETSYN     MDW 6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3
HETSYN   2 MDW ,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAM
HETSYN   3 MDW IDE
HETNAM     MDW (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFON
HETNAM   2 MDW YL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
FORMUL      MDW    C18 H20 N2 O7 S1

RESIDUE   MDX     36
CONECT      O1     1 C11
CONECT      C11    3 O1   O2   C10
CONECT      O2     2 C11  HO2
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
END   
HET    MDX             36
HETNAM     MDX 11-MERCAPTOUNDECANOIC ACID
FORMUL      MDX    C11 H22 O2 S1

RESIDUE   MDY     39
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      OAP    2 CAA  CAW
CONECT      CAW    3 OAP  CAJ  CAX
CONECT      CAJ    3 CAW  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAX    3 CAW  CAK  CAU
CONECT      CAU    3 CAX  CAN  CAL
CONECT      CAN    3 CAU  CAT  HAN
CONECT      CAT    3 CAN CLAF  CAV
CONECT     CLAF    1 CAT
CONECT      CAL    3 CAU  CAM  HAL
CONECT      CAM    3 CAL  CAV  HAM
CONECT      CAV    3 CAT  CAM  NAO
CONECT      NAO    3 CAV  CAR HNAO
CONECT      CAR    3 NAO  OAD  CAS
CONECT      OAD    1 CAR
CONECT      CAS    3 CAR  CAG  CAQ
CONECT      CAG    2 CAS  NAC
CONECT      NAC    1 CAG
CONECT      CAQ    3 CAS  CAB  OAE
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      OAE    2 CAQ HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HNAO    1 NAO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
END   
HET    MDY             39
HETNAM     MDY (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hyd
HETNAM   2 MDY roxybut-2-enamide
FORMUL      MDY    C18 H15 Cl1 N2 O3

RESIDUE   MDZ     51
CONECT      O43    1 C31
CONECT      C31    3 O43  O42  C30
CONECT      O42    2 C31  H42
CONECT      C30    4 C31  O29  C32  H30
CONECT      O29    2 C30  C13
CONECT      C13    3 O29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N11  H12
CONECT      C16    4 C12  S17  C25  H16
CONECT      S17    2 C16  HS1
CONECT      C25    4 C16 H251 H252 H253
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  O15  C7
CONECT      O15    1 C10
CONECT      C7     4 C10  C4  H7C1 H7C2
CONECT      C4     4 C7   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   N14  C1   H2
CONECT      N14    3 C2  H141 H142
CONECT      C1     3 C2   O20  O19
CONECT      O20    1 C1
CONECT      O19    2 C1   H19
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32 H371 H372 H373
CONECT      C33    4 C32 H331 H332 H333
CONECT      H42    1 O42
CONECT      H30    1 C30
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H11    1 N11
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 O19
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      HS1    1 S17
END   
HET    MDZ             51
HETNAM     MDZ N~6~-METHYL-6-OXO-L-LYSINE - 2-[(3-MERCAPTOBUTANOYL)OXY
HETNAM   2 MDZ ]-3-METHYLBUTANOIC ACID
FORMUL      MDZ    C15 H26 N2 O7 S1

RESIDUE   ME0     21
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   OF   HE   H7
CONECT      OF     2 CE   H8
CONECT      CG     4 CB   SD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      H7     1 CE
CONECT      H8     1 OF
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HXT    1 OXT
END   
HET    ME0             21
HETNAM     ME0 hydroxy-L-methionine
FORMUL      ME0    C5 H11 N1 O3 S1

RESIDUE   ME1     43
CONECT      C1     3 C2   S5  CL27
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      C12    3 C14  N11  O13
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C21    3 C22  N20  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C4     3 C3   S5   C6
CONECT      S5     2 C1   C4
CONECT      C6     3 C4   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C9   C6   HN8
CONECT      N11    3 C10  C12 HN11
CONECT      O13    1 C12
CONECT      C17    3 C16  C18  N20
CONECT      C18    3 C19  C17  H18
CONECT      N20    3 C21  C17  C25
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  N20  O26
CONECT      O26    1 C25
CONECT     CL27    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN8    1 N8
CONECT     HN11    1 N11
CONECT      H18    1 C18
CONECT      H23    1 C23
END   
HET    ME1             43
HETNAM     ME1 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL
HETNAM   2 ME1 )THIOPHENE-2-CARBOXAMIDE
FORMUL      ME1    C19 H16 Cl1 N3 O3 S1

RESIDUE   ME2     26
CONECT      C7     4 C6   H71  H72  H73
CONECT      C6     4 C7   O3   H61  H62
CONECT      O3     2 C6   C5
CONECT      C5     4 O3   C4   H51  H52
CONECT      C4     4 C5   O2   H41  H42
CONECT      O2     2 C4   C3
CONECT      C3     4 O2   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    ME2             26
HETNAM     ME2 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE
FORMUL      ME2    C7 H16 O3

RESIDUE   ME3     54
CONECT      O5     1 C24
CONECT      C24    3 O5   O4   C6
CONECT      O4     2 C24  C25
CONECT      C25    4 O4   C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C6     4 C24  C7   C5   RU1
CONECT      C7     4 C6   C8   RU1  H7
CONECT      C8     4 C7   C9   RU1 H8C1
CONECT      C9     4 C8   C5   RU1 H9C1
CONECT      C5     4 C6   C9   RU1 H5C1
CONECT      C4     3 RU1  O3  H4C1
CONECT      O3     1 C4
CONECT      N1     3 RU1  C10  C11
CONECT      C10    3 N1   C3   C17
CONECT      C3     3 C10  N3   C22
CONECT      N3     3 RU1  C3   C2
CONECT      C22    3 C3   C23  C21
CONECT      C23    3 C22  C1   H23
CONECT      C1     3 C23  C2   HA
CONECT      C2     3 N3   C1   H2
CONECT      C21    3 C22  C20  C18
CONECT      C20    3 C21  O2   N2
CONECT      O2     1 C20
CONECT      N2     3 C20  C19  HB
CONECT      C19    3 N2   O1   C18
CONECT      O1     1 C19
CONECT      C18    3 C21  C19  C17
CONECT      C17    3 C10  C18  C16
CONECT      C16    3 C17  C11  C15
CONECT      C11    3 N1   C16  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O6   C15
CONECT      O6     2 C14  H6
CONECT      C15    3 C16  C14  H15
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H9C1    1 C9
CONECT     H5C1    1 C5
CONECT     H4C1    1 C4
CONECT      H23    1 C23
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H6     1 O6
CONECT      H15    1 C15
END   
HET    ME3             54
HETNAM     ME3 RUTHENIUM-PYRIDOCARBAZOLE-3
FORMUL      ME3    C26 H18 N3 O6 Ru1

RESIDUE   ME4     60
CONECT      C1     4 C2   C6   N20  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4  H31A H32A
CONECT      C8     3 C10  N7   O9
CONECT      C10    3 C8   C11  C19
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N16
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 CL17
CONECT      C15    3 C14  N16  H15
CONECT      C19    3 C10  C18  H19
CONECT      C21    3 N20  O22  C23
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C26  C28  H27
CONECT      N29    3 C30  C34  C26
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 N29  C33  O35
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   N7   H6
CONECT      N7     3 C8   C6   HN7
CONECT      O9     1 C8
CONECT      N16    3 C12  C15 HN16
CONECT     CL17    1 C14
CONECT      C18    3 C13  C19  H18
CONECT      N20    3 C1   C21 HN20
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  N29  C25
CONECT      C28    3 C27  C23  H28
CONECT      O35    1 C34
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT      H25    1 C25
CONECT      H28    1 C28
END   
HET    ME4             60
HETNAM     ME4 3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAM
HETNAM   2 ME4 IDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE
FORMUL      ME4    C27 H25 Cl1 N4 O3

RESIDUE   ME5     50
CONECT      C1     3 C3   N1   O3
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   S1
CONECT      C7     3 C22  C17  C44
CONECT      C8     4 C10  C19  H81  H82
CONECT      C10    4 C8   C12 H101 H102
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C19  N4   H13
CONECT      C14    3 C16  C44  H14
CONECT      C15    3 N2   C23  H15
CONECT      C16    3 C14  N2   C18
CONECT      C19    4 C8   C13  N1   H19
CONECT      C21    3 C24  N2   O1
CONECT      C22    3 C7   C18  H22
CONECT      C24    3 C21  C26  H24
CONECT      C17    3 C7   N4   O2
CONECT      C44    3 C7   C14  H44
CONECT      N2     3 C15  C16  C21
CONECT      C18    3 C16  C22  H18
CONECT      C23    3 C15  C26  H23
CONECT      C26    3 C24  C23  H26
CONECT      O1     1 C21
CONECT      N4     3 C13  C17  HN4
CONECT      O2     1 C17
CONECT      N1     3 C1   C19  HN1
CONECT      O3     1 C1
CONECT      C4     3 C2   C5   H4
CONECT      S1     2 C3   C5
CONECT      C5     3 C4   S1   CL1
CONECT      CL1    1 C5
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H44    1 C44
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT      H4     1 C4
END   
HET    ME5             50
HETNAM     ME5 5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMI
HETNAM   2 ME5 DO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
FORMUL      ME5    C22 H20 Cl1 N3 O3 S1

RESIDUE   ME6     38
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C20  C4
CONECT      C20    4 N3   H20 H20A H20B
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4  H17
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O2P  O1P
CONECT      O3P    2 P   HO3P
CONECT      O2P    2 P   HO2P
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      O1P    1 P
CONECT      H17    1 N4
END   
HET    ME6             38
HETNAM     ME6 [(2R,3S,5R)-5-(4-azanyl-3-methyl-2-oxo-pyrimidin-3-ium-
HETNAM   2 ME6 1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
FORMUL      ME6    C10 H17 N3 O7 P1 1+

RESIDUE   ME7     24
CONECT      OAA    1 CAK
CONECT      OAB    1 CAL
CONECT      OAC    1 CAM
CONECT      OAD    1 CAN
CONECT      CAE    3 CAF  CAK  HAE
CONECT      CAF    3 CAE  CAL  HAF
CONECT      CAG    3 CAH  CAM  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    4 CAJ  NAO  HAI HAIA
CONECT      CAJ    4 CAI  NAP  HAJ HAJA
CONECT      CAK    3 OAA  CAE  NAO
CONECT      CAL    3 OAB  CAF  NAO
CONECT      CAM    3 OAC  CAG  NAP
CONECT      CAN    3 OAD  CAH  NAP
CONECT      NAO    3 CAI  CAK  CAL
CONECT      NAP    3 CAJ  CAM  CAN
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    ME7             24
HETNAM     ME7 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione)
FORMUL      ME7    C10 H8 N2 O4

RESIDUE   ME8     54
CONECT      O      1 C9
CONECT      N1     2 C2   C6
CONECT      O1     2 P1   C9
CONECT      P1     4 O1   O1S  O2S  O5'
CONECT      C2     3 N1   N3   H2
CONECT      N2     3 CA   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     3 O    O1   CA
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 N2   C9   CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CE   CG
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1S    1 P1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2S    2 P1  HO2S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2S    1 O2S
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H8     1 C8
END   
HET    ME8             54
HETSYN     ME8 L-methionine-AMP; methionyl-adenylate
HETNAM     ME8 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxo
HETNAM   2 ME8 lan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-azanyl-4-me
HETNAM   3 ME8 thylsulfanyl-butanoate
FORMUL      ME8    C15 H23 N6 O8 P1 S1

RESIDUE   ME9     30
CONECT      OAA    1 CAM
CONECT      OAB    1 CAN
CONECT      OAC    1 CAO
CONECT      OAD    1 CAP
CONECT      CAE    3 CAF  CAM  HAE
CONECT      CAF    3 CAE  CAN  HAF
CONECT      CAG    3 CAH  CAO  HAG
CONECT      CAH    3 CAG  CAP  HAH
CONECT      CAI    4 CAJ  CAK  HAI HAIA
CONECT      CAJ    4 CAI  CAL  HAJ HAJA
CONECT      CAK    4 CAI  NAQ  HAK HAKA
CONECT      CAL    4 CAJ  NAR  HAL HALA
CONECT      CAM    3 OAA  CAE  NAQ
CONECT      CAN    3 OAB  CAF  NAQ
CONECT      CAO    3 OAC  CAG  NAR
CONECT      CAP    3 OAD  CAH  NAR
CONECT      NAQ    3 CAK  CAM  CAN
CONECT      NAR    3 CAL  CAO  CAP
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    ME9             30
HETNAM     ME9 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione)
FORMUL      ME9    C12 H12 N2 O4

RESIDUE   MEA     26
CONECT      C1     4 N    HC1  HC2  HC3
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      OXT    2 C    HXT
CONECT      HC1    1 C1
CONECT      HC2    1 C1
CONECT      HC3    1 C1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    MEA             26
HETNAM     MEA N-METHYLPHENYLALANINE
FORMUL      MEA    C10 H13 N1 O2

RESIDUE   MEB     12
CONECT      C1     3 C2   C3   C1'
CONECT      C2     3 C1   H2   H21
CONECT      C3     4 C1   H3   H31  H32
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
END   
HET    MEB             12
HETNAM     MEB 2-methylprop-1-ene
FORMUL      MEB    C4 H8

RESIDUE   MEC     16
CONECT      C2     4 O1   H23  H22  H21
CONECT      O1     2 C2   C3
CONECT      C3     3 O1   O2   N1
CONECT      O2     1 C3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   C5   H42  H41
CONECT      C5     4 C4   H53  H52  H51
CONECT      H23    1 C2
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 N1
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H53    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C5
END   
HET    MEC             16
HETNAM     MEC ETHYL-CARBAMIC ACID METHYL ESTER
FORMUL      MEC    C4 H9 N1 O2

RESIDUE   MED     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MED             20
HETNAM     MED D-METHIONINE
FORMUL      MED    C5 H11 N1 O2 S1

RESIDUE   MEE      6
CONECT      C      4 S    H1   H2   H3
CONECT      S      2 C    HS
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      HS     1 S
END   
HET    MEE              6
HETNAM     MEE METHANETHIOL
FORMUL      MEE    C1 H4 S1

RESIDUE   MEF     56
CONECT      OE2    1 CD
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    2 CD  HOE1
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   CT   N    HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   HO1
CONECT      O2     1 CT
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      N10    3 CM   C9   C14
CONECT      CM     4 N10  N5   HM   HMA
CONECT      N5     3 CM   C6   C4A
CONECT      C9     4 N10  C6   H9   H9A
CONECT      C6     4 N5   C9   C7   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N8   C4A  N1
CONECT      C4A    3 N5   C8A  C4
CONECT      N1     2 C8A  C2
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C4A  N3   O4
CONECT      O4     1 C4
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 N10  C13  C15
CONECT     HOE1    1 OE1
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    MEF             56
HETSYN     MEF 5,10-methylene,5,6,7,8-tetrahydrofolate
HETNAM     MEF N-({4-[(6aR)-3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidaz
HETNAM   2 MEF o[1,5-f]pteridin-8(9H)-yl]phenyl}carbonyl)-L-glutamic a
HETNAM   3 MEF cid
FORMUL      MEF    C20 H23 N7 O6

RESIDUE   MEG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   C1   HB
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     4 CB   H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HE2    1 OE2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    MEG             22
HETSYN     MEG (3S)-3-methyl-L-glutamic acid
HETNAM     MEG (2S,3S)-2-azanyl-3-methyl-pentanedioic acid
FORMUL      MEG    C6 H11 N1 O4

RESIDUE   MEI     47
CONECT      C1     4 O1  H11A H12A  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   C4   C5
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     4 C2   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  O2   O3
CONECT      O2     2 C16  HO2
CONECT      O3     1 C16
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      HO2    1 O2
END   
HET    MEI             47
HETSYN     MEI METOPRENIC ACID
HETNAM     MEI (2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC A
HETNAM   2 MEI CID
FORMUL      MEI    C16 H28 O3

RESIDUE   MEJ     43
CONECT      CAI    3 CAE  CAS  H1
CONECT      CAE    3 CAI  CAD  H2
CONECT      CAD    3 CAE  CAF  H3
CONECT      CAF    3 CAD  CAJ  H4
CONECT      CAJ    3 CAF  CAS  H5
CONECT      CAS    3 CAI  CAJ  CAX
CONECT      CAX    4 CAS  CAA  NAP  H6
CONECT      CAA    4 CAX  H7   H8   H9
CONECT      NAP    3 CAX  CAR  H10
CONECT      CAR    3 NAP  OAB  CAM
CONECT      OAB    1 CAR
CONECT      CAM    4 CAR  CAN  H11  H12
CONECT      CAN    4 CAM  CAT  H13  H14
CONECT      CAT    3 CAN  NAO  NAQ
CONECT      NAO    2 CAT  CAV
CONECT      CAV    3 NAO  CAK  CAW
CONECT      CAK    3 CAV  CAG  H15
CONECT      CAG    3 CAK  CAH  H16
CONECT      CAH    3 CAG  CAL  H17
CONECT      CAL    3 CAH  CAW  H18
CONECT      CAW    3 CAV  CAL  CAU
CONECT      CAU    3 CAW  OAC  NAQ
CONECT      OAC    1 CAU
CONECT      NAQ    3 CAT  CAU  H19
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAD
CONECT      H4     1 CAF
CONECT      H5     1 CAJ
CONECT      H6     1 CAX
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 NAP
CONECT      H11    1 CAM
CONECT      H12    1 CAM
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAK
CONECT      H16    1 CAG
CONECT      H17    1 CAH
CONECT      H18    1 CAL
CONECT      H19    1 NAQ
END   
HET    MEJ             43
HETNAM     MEJ 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylet
HETNAM   2 MEJ hyl]propanamide
FORMUL      MEJ    C19 H19 N3 O2

RESIDUE   MEK     47
CONECT      N1     3 C13  O2   HN1
CONECT      C4     3 C5   C3   I1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   F1
CONECT      C7     3 C8   C13  C12
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 F3   C9   C11
CONECT      C13    3 N1   C7   O1
CONECT      C15    4 C14  O3   H15 H15A
CONECT      C17    4 O4   C18  H17 H17A
CONECT      F3     1 C10
CONECT      C9     3 C8   C10  C16
CONECT      C16    4 C9   O4   H16 H16A
CONECT      O4     2 C17  C16
CONECT      C18    4 C17  O5   H18 H18A
CONECT      O5     2 C18  HO5
CONECT      C11    3 C10  F2   C12
CONECT      F2     1 C11
CONECT      C12    3 C7   C11  N2
CONECT      N2     3 C12  C1   HN2
CONECT      C1     3 C6   N2   C2
CONECT      F1     1 C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      I1     1 C4
CONECT      O1     1 C13
CONECT      O2     2 N1   C14
CONECT      C14    4 C15  O2   H14 H14A
CONECT      O3     2 C15  HO3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HO5    1 O5
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO3    1 O3
END   
HET    MEK             47
HETNAM     MEK 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydr
HETNAM   2 MEK oxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
FORMUL      MEK    C18 H18 F3 I1 N2 O5

RESIDUE   MEL     62
CONECT      C1     4 C2   C6   C8   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      N7     3 C8   C28  H71
CONECT      C8     4 C1   N7   C9   H81
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26 H121
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 H151
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C17  C21 H221
CONECT      C23    3 C20  N24  N25
CONECT      N24    2 C23 H241
CONECT      N25    3 C23 H251 H252
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  O30  O31
CONECT      O30    2 C29 H301
CONECT      O31    1 C29
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 N7
CONECT      H81    1 C8
CONECT     H121    1 C12
CONECT     H151    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 N24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 O30
END   
HET    MEL             62
HETSYN     MEL MELAGATRAN (ASTRA-ZENECA)
HETNAM     MEL [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)
HETNAM   2 MEL CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACET
HETNAM   3 MEL IC ACID
FORMUL      MEL    C22 H31 N5 O4

RESIDUE   MEM     51
CONECT      C24    4 N23  H1   H2   H3
CONECT      N23    3 C24  C25  C22
CONECT      C25    4 N23  H4   H5   H6
CONECT      C22    3 N23  O26  C20
CONECT      O26    1 C22
CONECT      C20    4 C22  C21  N19  H7
CONECT      C21    4 C20  C17  H8   H9
CONECT      N19    3 C20  C18  H10
CONECT      C18    4 N19  C17  H12  H13
CONECT      C17    4 C21  C18  S16  H14
CONECT      S16    2 C17  C2
CONECT      C2     3 S16  C1   C3
CONECT      C1     4 C2   C10  C5   H15
CONECT      C10    4 C1   H16  H17  H18
CONECT      C5     4 C1   C6   N4   H19
CONECT      C6     4 C5   C8   C7   H20
CONECT      C8     4 C6   C9   O13  H21
CONECT      C9     4 C8   H22  H23  H24
CONECT      O13    2 C8   H25
CONECT      C7     3 C6   O12  N4
CONECT      O12    1 C7
CONECT      N4     3 C5   C7   C3
CONECT      C3     3 C2   N4   C11
CONECT      C11    3 C3   O15  O14
CONECT      O15    1 C11
CONECT      O14    2 C11  H26
CONECT      H1     1 C24
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C25
CONECT      H7     1 C20
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 N19
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C17
CONECT      H15    1 C1
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C8
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H24    1 C9
CONECT      H25    1 O13
CONECT      H26    1 O14
END   
HET    MEM             51
HETSYN     MEM Meropenem (closed form)
HETNAM     MEM (4R,5S,6S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-
HETNAM   2 MEM 3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1
HETNAM   3 MEM -azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FORMUL      MEM    C17 H25 N3 O5 S1

RESIDUE   MEN     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE2  HD2
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 ND2
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    MEN             20
HETNAM     MEN N-METHYL ASPARAGINE
FORMUL      MEN    C5 H10 N2 O3

RESIDUE   MEO      2
END   
HET    MEO              2
HETNAM     MEO OXYGENS BOUND TO MET SD
FORMUL      MEO    O2

RESIDUE   MEP     42
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C3M  C2'  H3'
CONECT      C3M    4 C3' HO3' H3T2 H3T3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2' HA'1 HA'2 HA'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 C3M
CONECT     H3T2    1 C3M
CONECT     H3T3    1 C3M
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
END   
HET    MEP             42
HETNAM     MEP PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2,
HETNAM   2 MEP 4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN
HETNAM   3 MEP -2-YLMETHYL] ESTER
FORMUL      MEP    C12 H19 N2 O8 P1

RESIDUE   MEQ     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CE  HE21
CONECT      CE     4 NE2  HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MEQ             23
HETNAM     MEQ N5-METHYLGLUTAMINE
FORMUL      MEQ    C6 H12 N2 O3

RESIDUE   MER     53
CONECT      C1     3 C3   O6   H1
CONECT      C2     3 C5   S14  C18
CONECT      C3     4 C1   C4   C7   H3
CONECT      C4     4 C3   N10  C18  H4
CONECT      C5     3 C2   N10  C11
CONECT      O6     1 C1
CONECT      C7     4 C3   O8   C9   H7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      N10    3 C4   C5  HN10
CONECT      C11    3 C5   O12  O13
CONECT      O12    2 C11 HO12
CONECT      O13    1 C11
CONECT      S14    2 C2   C15
CONECT      C15    4 S14  C16  C21  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N19  C22  H17
CONECT      C18    4 C2   C4   C20  H18
CONECT      N19    3 C17  C21 HN19
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C15  N19  H21 H21A
CONECT      C22    3 C17  N23  O24
CONECT      N23    3 C22  C25  C26
CONECT      O24    1 C22
CONECT      C25    4 N23  H25 H25A H25B
CONECT      C26    4 N23  H26 H26A H26B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT     HO12    1 O12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    MER             53
HETSYN     MER Meropenem, bound form
HETNAM     MER (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-y
HETNAM   2 MER l]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-met
HETNAM   3 MER hyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
FORMUL      MER    C17 H27 N3 O5 S1

RESIDUE   MES     25
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 C3   C5   C7   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   S    H81  H82
CONECT      S      4 C8   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    MES             25
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
FORMUL      MES    C6 H13 N1 O4 S1

RESIDUE   MET     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MET             20
HETNAM     MET METHIONINE
FORMUL      MET    C5 H11 N1 O2 S1

RESIDUE   MEU     13
CONECT      CB     4 OXT  HB1  HB2  HB3
CONECT      OXT    2 CB   C
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
END   
HET    MEU             13
HETNAM     MEU O-METHYL-GLYCINE
FORMUL      MEU    C3 H7 N1 O2

RESIDUE   MEV     21
CONECT      C8     4 O8   C2   H81  H82
CONECT      O8     2 C8   HX2
CONECT      C2     4 C8   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HX
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     1 C5
CONECT      C6     4 C3   H61  H62  H63
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HX2    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HX     1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    MEV             21
HETNAM     MEV (R)-MEVALONATE
FORMUL      MEV    C6 H11 O4 1-

RESIDUE   MEW     20
CONECT      CAN    4 CAT  H1   H2   H3
CONECT      CAT    3 CAN  NAO  NAQ
CONECT      NAO    2 CAT  CAV
CONECT      CAV    3 NAO  CAK  CAW
CONECT      CAK    3 CAV  CAG  H4
CONECT      CAG    3 CAK  CAH  H5
CONECT      CAH    3 CAG  CAL  H6
CONECT      CAL    3 CAH  CAW  H7
CONECT      CAW    3 CAV  CAL  CAU
CONECT      CAU    3 CAW  OAC  NAQ
CONECT      OAC    1 CAU
CONECT      NAQ    3 CAT  CAU  H8
CONECT      H1     1 CAN
CONECT      H2     1 CAN
CONECT      H3     1 CAN
CONECT      H4     1 CAK
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAL
CONECT      H8     1 NAQ
END   
HET    MEW             20
HETNAM     MEW 2-methylquinazolin-4(3H)-one
FORMUL      MEW    C9 H8 N2 O1

RESIDUE   MEX     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   HO7
CONECT      O8     2 C3   HO8
CONECT      N9     3 C2   C10  C13
CONECT      C10    3 N9   C11  C14
CONECT      C11    3 C10  N12  C17
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N9   N12  O18
CONECT      C14    3 C10  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      O18    1 C13
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    MEX             28
HETNAM     MEX 1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-o
HETNAM   2 MEX ne
FORMUL      MEX    C13 H10 N2 O3

RESIDUE   MEY     52
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C1   C13  H4
CONECT      C5     3 C2   C14  H5
CONECT      C6     3 C3   C13  H6
CONECT      C7     3 C8   C15  H7
CONECT      C8     3 C7   C16  H8
CONECT      C9     3 C3   C21  H9
CONECT      C10    3 C15  C17  H10
CONECT      C11    3 C18  C22  H11
CONECT      C12    3 C19  C20  H12
CONECT      C13    3 C4   C6   C14
CONECT      C14    3 C5   C13  C21
CONECT      C15    3 C7   C10  C24
CONECT      C16    3 C8   C17  N26
CONECT      C17    3 C10  C16  N25
CONECT      C18    3 C11  C19  N26
CONECT      C19    3 C12  C18  O31
CONECT      C20    3 C12  C22  O32
CONECT      C21    3 C9   C14  S33
CONECT      C22    3 C11  C20 CL34
CONECT      C23    3 N25  N26  O28
CONECT      C24    4 C15  N27  H24 H24A
CONECT      N25    3 C17  C23 HN25
CONECT      N26    3 C16  C18  C23
CONECT      N27    3 C24  S33 HN27
CONECT      O28    1 C23
CONECT      O29    1 S33
CONECT      O30    1 S33
CONECT      O31    2 C19 HO31
CONECT      O32    2 C20 HO32
CONECT      S33    4 C21  N27  O29  O30
CONECT     CL34    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HN25    1 N25
CONECT     HN27    1 N27
CONECT     HO31    1 O31
CONECT     HO32    1 O32
END   
HET    MEY             52
HETNAM     MEY N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-
HETNAM   2 MEY 1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide
FORMUL      MEY    C24 H18 Cl1 N3 O5 S1

RESIDUE   MEZ     15
CONECT      O4     1 C5
CONECT      C5     3 O4   O3   C3
CONECT      O3     2 C5   HO3
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H41  H42  H43
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    MEZ             15
HETSYN     MEZ MESACONIC ACID, MESACONATE
HETNAM     MEZ (2E)-2-METHYLBUT-2-ENEDIOIC ACID
FORMUL      MEZ    C5 H6 O4

RESIDUE   MF2     49
CONECT      C2     4 C3   N1   H21  H22
CONECT      C3     4 C2   O4   C8   H3
CONECT      O4     2 C3   C5
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 C3   H81  H82  H83
CONECT      C9     4 C10  N1   H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N1     3 C2   C9   C6
CONECT      C5     4 O4   C7   C6   H5
CONECT      C6     4 N1   C5   H61  H62
CONECT      N17    3 C16  C18  HNH
CONECT      C18    3 N17  O19  H18
CONECT      O19    1 C18
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HNH    1 N17
CONECT      H18    1 C18
END   
HET    MF2             49
HETSYN     MF2 MF268
HETNAM     MF2 CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE
FORMUL      MF2    C15 H30 N2 O2

RESIDUE   MF3     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   FZ1  FZ2  FZ3
CONECT      OXT    2 C    HXT
CONECT      FZ1    1 CE
CONECT      FZ2    1 CE
CONECT      FZ3    1 CE
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    MF3             20
HETSYN     MF3 TRIFLUOROMETHIONINE
HETNAM     MF3 2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID
FORMUL      MF3    C5 H8 F3 N1 O2 S1

RESIDUE   MF4      5
CONECT      MG     4 F1   F2   F3   F4
CONECT      F1     1 MG
CONECT      F2     1 MG
CONECT      F3     1 MG
CONECT      F4     1 MG
END   
HET    MF4              5
HETSYN     MF4 MAGNESIUMTETRAFLUORIDE
HETNAM     MF4 TETRAFLUOROMAGNESATE(2-)
FORMUL      MF4    F4 Mg1 2-

RESIDUE   MF5     32
CONECT      FAE    1 CAS
CONECT      CAS    3 FAE  CAQ  CAU
CONECT      CAQ    3 CAS  FAC  CAP
CONECT      FAC    1 CAQ
CONECT      CAP    3 CAQ  FAB  CAR
CONECT      FAB    1 CAP
CONECT      CAR    3 CAP  FAD  CAT
CONECT      FAD    1 CAR
CONECT      CAT    3 CAR  FAF  CAU
CONECT      FAF    1 CAT
CONECT      CAU    3 CAS  CAT  CAL
CONECT      CAL    4 CAU  OAN HAL1 HAL2
CONECT      OAN    2 CAL  NAM
CONECT      NAM    2 OAN  CAG
CONECT      CAG    3 NAM  CAO HAG1
CONECT      CAO    3 CAG  CAJ  NAV
CONECT      CAJ    3 CAO  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAK    3 CAI  NAV  HAK
CONECT      NAV    3 CAO  CAK  CAA
CONECT      CAA    4 NAV HAA1 HAA2 HAA3
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAG1    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    MF5             32
HETSYN     MF5 methyl2-(pentafluorobenzyloxyimino)pyridinium
HETNAM     MF5 1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(f
HETNAM   2 MF5 luoranyl)phenyl]methoxy]methanimine
FORMUL      MF5    C14 H10 F5 N2 O1 1+

RESIDUE   MFA     26
CONECT      C1     4 O1   C2   O5   H1
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      O1     2 C1   CM
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H1     1 C1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    MFA             26
HETNAM     MFA ALPHA-L-1-METHYL-FUCOSE
FORMUL      MFA    C7 H14 O5

RESIDUE   MFB     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MFB             26
HETNAM     MFB BETA-L-METHYL-FUCOSE
FORMUL      MFB    C7 H14 O5

RESIDUE   MFC     40
CONECT      N      3 CA1  H    HN2
CONECT      CA1    4 N    CB1  C1   HA1
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1  HG1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  F    CZ
CONECT      F      1 CE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    MFC             40
HETNAM     MFC 5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5-
HETNAM   2 MFC DIHYDRO-IMIDAZOL-4-ONE
FORMUL      MFC    C15 H16 F1 N3 O5

RESIDUE   MFD     53
CONECT      N3     3 C3  HN31 HN32
CONECT      C2     4 C1   C3   CM2  H2
CONECT      C1     3 C2   O1   OXT
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      C3     4 N3   C2   C4   H3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   CM6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C'     4 C9   C1'  H'1  H'2
CONECT      C9     4 C'   C8   O9   H9
CONECT      C8     4 C7   C9   CM8  H8
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      O9     2 C9   CM9
CONECT      CM9    4 O9  HM91 HM92 HM93
CONECT      CM8    4 C8  HM81 HM82 HM83
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    MFD             53
HETNAM     MFD (2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHEN
HETNAM   2 MFD YLDECA-4,6-DIENOIC ACID
FORMUL      MFD    C20 H29 N1 O3

RESIDUE   MFG     25
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     3 C7   C9   CAA
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   H10
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      CAA    3 C8   HAA  HAB
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H13    1 C13
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H9     1 C9
CONECT      HAA    1 CAA
CONECT      H10    1 N10
CONECT      HAB    1 CAA
END   
HET    MFG             25
HETNAM     MFG (1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE
FORMUL      MFG    C11 H12 F1 N1

RESIDUE   MFM     37
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   CL1  C1
CONECT      CL1    1 C2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   O1   C8
CONECT      O1     2 C7   C10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C14  S1
CONECT      C14    3 C12  O2   N1
CONECT      O2     1 C14
CONECT      S1     2 C12  C13
CONECT      C13    3 S1   S2   N1
CONECT      S2     1 C13
CONECT      N1     3 C14  C13  C15
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O4   O3
CONECT      O4     1 C17
CONECT      O3     2 C17  HO3
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO3    1 O3
END   
HET    MFM             37
HETNAM     MFM (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO
HETNAM   2 MFM -2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
FORMUL      MFM    C17 H12 Cl1 N1 O4 S2

RESIDUE   MFN     99
CONECT      C1     4 C2   N1  H11A H12A
CONECT      O1     2 C2   C5
CONECT      C2     3 C1   O1   C3
CONECT      O2     2 C9   C13
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C16
CONECT      C4     3 C3   C5   C13
CONECT      O4     1 C20
CONECT      C5     3 O1   C4   H5
CONECT      O5     2 C20  HO5
CONECT      C6     3 C12  C11  C7
CONECT      N3     3 C21  C19  HN3
CONECT      C21    3 N3   O6   C22
CONECT      O6     1 C21
CONECT      C22    4 C21  C14 H221 H222
CONECT      C14    4 C22  C23 H141 H142
CONECT      C23    4 C14  C24  N4   H23
CONECT      C24    3 C23  O7   O8
CONECT      O7     2 C24  HO7
CONECT      O8     1 C24
CONECT      N4     3 C23  C25  HN4
CONECT      C25    3 N4   O9   C26
CONECT      O9     1 C25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C33 H282
CONECT      C29    3 C28  O10  O11
CONECT      O10    2 C29 HO10
CONECT      O11    1 C29
CONECT      C19    4 N3   C20  C18  H19
CONECT      C20    3 O4   O5   C19
CONECT      C16    3 O3   C17  N2
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C19  C17 H181 H182
CONECT      N2     3 C16  C15  HN2
CONECT      C15    4 N2   C12 H151 H152
CONECT      C12    4 C6   C15 H121 H122
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O2   C10  C8
CONECT      C13    4 O2   C4  H131 H132
CONECT      N1     3 C1   C35 HN11
CONECT      O12    2 C30  H12
CONECT      C30    3 O12  O13  C31
CONECT      O13    1 C30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C28  C32  C34  H33
CONECT      C34    3 C33  O14  O15
CONECT      O14    1 C34
CONECT      O15    2 C34  H15
CONECT      C35    3 N1   O16  H35
CONECT      O16    1 C35
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H23    1 C23
CONECT      HO7    1 O7
CONECT      HN4    1 N4
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H282    1 C28
CONECT     HO10    1 O10
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN11    1 N1
CONECT      H12    1 O12
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H15    1 O15
CONECT      H35    1 C35
END   
HET    MFN             99
HETNAM     MFN N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-
HETNAM   2 MFN ({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}
HETNAM   3 MFN -D-GLUTAMINE
FORMUL      MFN    C35 H44 N4 O16

RESIDUE   MFP     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  C15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   BR
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C11 H151 H152 H153
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      BR     1 C9
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
END   
HET    MFP             60
HETNAM     MFP ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO
HETNAM   2 MFP )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO
HETNAM   3 MFP )ACETONITRILE
FORMUL      MFP    C24 H27 Br1 N6 O2

RESIDUE   MFQ     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1L
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  C15
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   BR
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  H13
CONECT      C15    4 C11 H151 H152 H153
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      BR     1 C9
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      H22    1 C22
CONECT      H1L    1 C1
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
END   
HET    MFQ             60
HETNAM     MFQ ((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2S)-3-(DIMETHYLAMINO
HETNAM   2 MFQ )-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO
HETNAM   3 MFQ )ACETONITRILE
FORMUL      MFQ    C24 H27 Br1 N6 O2

RESIDUE   MFR     29
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   N1   H3
CONECT      C1     3 C2   C10  O1
CONECT      C11    3 C14  N5   C9
CONECT      N6     3 C12  HN6 HN6A
CONECT      C12    3 N6   N7   N5
CONECT      N7     2 C12  C13
CONECT      C13    3 N7   C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      N5     2 C11  C12
CONECT      C9     3 C11  C8   C10
CONECT      C8     3 C9   N2   H8
CONECT      N2     3 C8   C4   HN2
CONECT      C10    3 C1   C9   C4
CONECT      O1     2 C1   C15
CONECT      C15    4 O1   H15 H15A H15B
CONECT      C4     3 N2   C10  N1
CONECT      N1     2 C3   C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    MFR             29
HETNAM     MFR 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-
HETNAM   2 MFR amine
FORMUL      MFR    C12 H11 N5 O1

RESIDUE   MFS     84
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O4     2 C7   C4
CONECT      C7     4 O4   C8   O11  H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  O12  H12 H12A
CONECT      C13    4 C14  H13 H13A H13B
CONECT      C14    3 C13  O2   O15
CONECT      C16    3 O3   C17  O18
CONECT      C5     4 C6   C4   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C22    4 C23  H22 H22A H22B
CONECT      C23    3 C22  O24  O8
CONECT      O24    1 C23
CONECT      O8     2 C8   C23
CONECT      O9     2 C9   C25
CONECT      C25    3 O9   C26  O27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    1 C25
CONECT      O10    2 C10  C29
CONECT      C29    3 O10  C28  O30
CONECT      C28    4 C29  H28 H28A H28B
CONECT      O30    1 C29
CONECT      O12    2 C12  C31
CONECT      C31    3 O12  C32  O33
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O33    1 C31
CONECT      O11    2 C7   C11
CONECT      C4     4 C3   O4   C5   H4
CONECT      O3     2 C3   C16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O18    1 C16
CONECT      O2     2 C2   C14
CONECT      O15    1 C14
CONECT      C1     4 C2   SAI  O5   H1
CONECT      SAI    4 C1   OAM  OAE  NAJ
CONECT      OAM    1 SAI
CONECT      OAE    1 SAI
CONECT      NAJ    3 SAI HNAJ HNAA
CONECT      O5     2 C5   C1
CONECT      O6     2 C6   C19
CONECT      C19    3 O6   C20  O21
CONECT      C20    4 C19  H20 H20A H20B
CONECT      O21    1 C19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H1     1 C1
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    MFS             84
HETSYN     MFS (2,3,4,6-Tetra-O-acetyl-D-galactopyranosyl)-(1->4)-1,2,
HETSYN   2 MFS 3,6-tetra-O-acetyl-1-thio-D- glucopyranosylsulfonamide
HETNAM     MFS (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-4-O-(2,
HETNAM   2 MFS 3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-D-glucito
HETNAM   3 MFS l
FORMUL      MFS    C26 H37 N1 O19 S1

RESIDUE   MFT     39
CONECT      P      4 O1P  O2P  O5'  O8
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C21
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    4 N3   H21 H21A H21B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      O8     1 P
END   
HET    MFT             39
HETNAM     MFT 3-methylthymidine 5'-(dihydrogen phosphate)
FORMUL      MFT    C11 H17 N2 O8 P1

RESIDUE   MFU     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   CM
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MFU             26
HETNAM     MFU ALPHA-L-METHYL-FUCOSE
FORMUL      MFU    C7 H14 O5

RESIDUE   MFX     53
CONECT      F      1 C15
CONECT      O01    2 C13  C
CONECT      O02    1 C19
CONECT      O03    2 C20 HO03
CONECT      O      1 C20
CONECT      N01    3 C03  C04  C11
CONECT      N02    3 C02  C10 HN02
CONECT      N      3 C06  C12  C16
CONECT      C01    4 C02  C03  C05  H01
CONECT      C02    4 N02  C01  C04  H02
CONECT      C03    4 N01  C01  H03 H03A
CONECT      C04    4 N01  C02  H04 H04A
CONECT      C05    4 C01  C07  H05 H05A
CONECT      C06    4 N    C08  C09  H06
CONECT      C07    4 C05  C10  H07 H07A
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C06  C08  H09 H09A
CONECT      C10    4 N02  C07  H10 H10A
CONECT      C11    3 N01  C13  C15
CONECT      C12    3 N    C13  C14
CONECT      C13    3 O01  C11  C12
CONECT      C14    3 C12  C17  C19
CONECT      C15    3 F    C11  C17
CONECT      C16    3 N    C18  H16
CONECT      C17    3 C14  C15  H17
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 O02  C14  C18
CONECT      C20    3 O03  O    C18
CONECT      C      4 O01  H    HA   HB
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     HN02    1 N02
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT     HO03    1 O03
END   
HET    MFX             53
HETSYN     MFX moxifloxacin
HETNAM     MFX 1-cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro
HETNAM   2 MFX -6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-1,4-dihydroquinol
HETNAM   3 MFX ine-3-carboxylic acid
FORMUL      MFX    C21 H24 F1 N3 O4

RESIDUE   MFY     27
CONECT      CAG    3 CAE  CAN  H1
CONECT      CAE    3 CAG  CAM  H2
CONECT      CAM    3 CAE  CL   CAF
CONECT      CL     1 CAM
CONECT      CAF    3 CAM  CAH  H3
CONECT      CAH    3 CAF  CAN  H4
CONECT      CAN    3 CAG  CAH  CAK
CONECT      CAK    4 CAN  NAL  H5   H6
CONECT      NAL    3 CAK  CAI  H7
CONECT      CAI    4 NAL  CAJ  H9   H10
CONECT      CAJ    4 CAI  SAO  H11  H12
CONECT      SAO    4 CAJ  OAC  OAB  OAA
CONECT      OAC    1 SAO
CONECT      OAB    2 SAO  H8
CONECT      OAA    1 SAO
CONECT      H1     1 CAG
CONECT      H2     1 CAE
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 CAK
CONECT      H6     1 CAK
CONECT      H7     1 NAL
CONECT      H9     1 CAI
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAJ
CONECT      H8     1 OAB
END   
HET    MFY             27
HETNAM     MFY 2-[(4-chlorobenzyl)amino]ethanesulfonic acid
FORMUL      MFY    C9 H12 Cl1 N1 O3 S1

RESIDUE    MG      1
END   
HET    MG               1
HETNAM     MG  MAGNESIUM ION
FORMUL      MG     Mg1 2+

RESIDUE   MG1     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   CM1  C2
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    MG1             40
HETNAM     MG1 2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      MG1    C11 H16 N5 O7 P1

RESIDUE   MG2     44
CONECT      F22    1 C5
CONECT      C5     4 F22  F20  F21  C3
CONECT      F20    1 C5
CONECT      F21    1 C5
CONECT      C3     3 C5   C23  C4
CONECT      C23    3 C3   C25  HA
CONECT      C25    3 C23  C26  HB
CONECT      C26    3 C25  C24  H23
CONECT      C24    3 C26  C4   H24
CONECT      C4     3 C3   C24  S1
CONECT      S1     4 C4   O14  O15  C2
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C2     4 S1   C16  C8   H25
CONECT      C16    4 C2   N9   H26  H16
CONECT      N9     3 C16  C10  H9
CONECT      C10    4 N9   C8   C7   H10
CONECT      C8     4 C2   C10 H81C H82C
CONECT      C7     3 C10  O19  N11
CONECT      O19    1 C7
CONECT      N11    3 C7   C6   H11
CONECT      C6     4 N11  C18  C17  C12
CONECT      C18    4 C6   C17 H181 H182
CONECT      C17    4 C6   C18 H171 H172
CONECT      C12    3 C6   N13  H12
CONECT      N13    2 C12  H13
CONECT      H23    1 C26
CONECT      H24    1 C24
CONECT      H25    1 C2
CONECT      H26    1 C16
CONECT      HA     1 C23
CONECT      HB     1 C25
CONECT      H16    1 C16
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H9     1 N9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H13    1 N13
CONECT      H12    1 C12
END   
HET    MG2             44
HETNAM     MG2 (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluorom
HETNAM   2 MG2 ethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide
FORMUL      MG2    C16 H18 F3 N3 O3 S1

RESIDUE   MG5     53
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   O1A  H1
CONECT      C2     4 C1   O2A  C3   H2
CONECT      O2A    2 C2   C2B
CONECT      C2B    3 O2A  O2C  C2D
CONECT      O2C    1 C2B
CONECT      C2D    4 C2B  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
CONECT      C3     4 C2   O3A  C4   H3
CONECT      O3A    2 C3   C3B
CONECT      C3B    3 O3A  O3C  C3D
CONECT      O3C    1 C3B
CONECT      C3D    4 C3B  C3E  H3D H3DA
CONECT      C3E    4 C3D  H3E H3EA H3EB
CONECT      C4     4 C3   O4A  C5   H4
CONECT      O4A    2 C4   C4B
CONECT      C4B    3 O4A  O4C  C4D
CONECT      O4C    1 C4B
CONECT      C4D    4 C4B  C4E  H4D H4DA
CONECT      C4E    4 C4D  H4E H4EA H4EB
CONECT      C5     4 O5   C4   C5A  H5
CONECT      C5A    4 C5   O5B  H5A H5AA
CONECT      O5B    2 C5A  S5C
CONECT      S5C    4 O5B  O5D  O5E  N5F
CONECT      O5D    1 S5C
CONECT      O5E    1 S5C
CONECT      N5F    3 S5C HN5F HN5A
CONECT      O1A    2 C1  HO1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
CONECT      H3     1 C3
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT     H3EB    1 C3E
CONECT      H4     1 C4
CONECT      H4D    1 C4D
CONECT     H4DA    1 C4D
CONECT      H4E    1 C4E
CONECT     H4EA    1 C4E
CONECT     H4EB    1 C4E
CONECT      H5     1 C5
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN5F    1 N5F
CONECT     HN5A    1 N5F
CONECT     HO1A    1 O1A
END   
HET    MG5             53
HETNAM     MG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranos
HETNAM   2 MG5 e
FORMUL      MG5    C15 H25 N1 O11 S1

RESIDUE   MG7     37
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C5   CN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      CN7    4 N7   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H71    1 CN7
CONECT      H72    1 CN7
CONECT      H73    1 CN7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MG7             37
HETNAM     MG7 7-METHYLGUANOSINE
FORMUL      MG7    C11 H16 N5 O5 1+

RESIDUE   MG8     53
CONECT      C1     4 C2  H11A H12A H13A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O8   N
CONECT      O8     1 C8
CONECT      N      3 C8   C9   C15
CONECT      C9     4 N    C10  H91  H92
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 N   H151 H152 H153
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MG8             53
HETSYN     MG8 MEGA 8, N-(D-GLUCITYL)-N-METHYLOCTANAMIDE
HETNAM     MG8 N-OCTANOYL-N-METHYLGLUCAMINE
FORMUL      MG8    C15 H31 N1 O6

RESIDUE   MGA     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MGA             27
HETNAM     MGA BETA-METHYL-D-GALACTOSIDE
FORMUL      MGA    C7 H14 O6

RESIDUE   MGB     25
CONECT      N1     3 C3   H11  H12
CONECT      N2     2 C3   H21
CONECT      C3     3 N1   N2   N4
CONECT      N4     3 C3   N5   H41
CONECT      N5     2 N4   C6
CONECT      C6     3 N5   C7   H61
CONECT      C7     3 C6   C8   N9
CONECT      C8     4 C7   H81  H82  H83
CONECT      N9     2 C7   N10
CONECT      N10    3 N9   C11 H101
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C11 H121
CONECT      N13    3 C11 H131 H132
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H21    1 N2
CONECT      H41    1 N4
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 N10
CONECT     H121    1 N12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    MGB             25
HETNAM     MGB METHYLGLYOXAL BIS-(GUANYLHYDRAZONE)
FORMUL      MGB    C5 H12 N8

RESIDUE   MGC     33
CONECT      O6     2 C6   HO6
CONECT      C6     4 O6   C5   H61  H62
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   CM
CONECT      CM     4 O1   HM1  HM2  HM3
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO6    1 O6
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    MGC             33
HETNAM     MGC ALPHA-METHYL-N-ACETYL-D-GALACTOSAMINE
FORMUL      MGC    C9 H17 N1 O6

RESIDUE   MGD     73
CONECT      PB     4 O1B  O2B  O3B  O5'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PA
CONECT      O3A    2 PA   C10
CONECT      PA     4 O3B  O3A  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PB   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C23
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C23  H14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  O17  N18
CONECT      O17    1 C17
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  N19  N20
CONECT      N19    3 C19 H191 H192
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 O11  C14  N22  H23
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT      H15    1 N15
CONECT      H18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
END   
HET    MGD             73
HETSYN     MGD MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE
HETNAM     MGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O
HETNAM   2 MGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO
HETNAM   3 MGD TIDE
FORMUL      MGD    C20 H26 N10 O13 P2 S2

RESIDUE   MGE    120
CONECT      C1A    3 C2A  O1A  O1G
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A H3A1 H3A2
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A H5A1 H5A2
CONECT      C6A    4 C5A  C7A H6A1 H6A2
CONECT      C7A    4 C6A  C8A H7A1 H7A2
CONECT      C8A    4 C7A  C9A H8A1 H8A2
CONECT      C9A    4 C8A  CAA H9A1 H9A2
CONECT      CAA    4 C9A  CBA H101 H102
CONECT      CBA    4 CAA  CCA H111 H112
CONECT      CCA    4 CBA  CDA H121 H122
CONECT      CDA    4 CCA H131 H132 H133
CONECT      O1A    1 C1A
CONECT      C1B    3 C2B  O1B  O2G
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  C7B H6B1 H6B2
CONECT      C7B    4 C6B  C8B H7B1 H7B2
CONECT      C8B    4 C7B  C9B H8B1 H8B2
CONECT      C9B    4 C8B  CAB H9B1 H9B2
CONECT      CAB    4 C9B  CBB H201 H202
CONECT      CBB    4 CAB  CCB H211 H212
CONECT      CCB    4 CBB  CDB H221 H222
CONECT      CDB    4 CCB  CEB H231 H232
CONECT      CEB    4 CDB  CFB H241 H242
CONECT      CFB    4 CEB  CGB H251 H252
CONECT      CGB    4 CFB H261 H262 H263
CONECT      O1B    1 C1B
CONECT      O1G    2 C1A  C1G
CONECT      C1G    4 O1G  C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      C3G    4 C2G  O3G H3G1 H3G2
CONECT      O3G    2 C3G  C1D
CONECT      C1D    4 O3G  C2D  O6D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  H4
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D  H3
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D  H2
CONECT      C5D    4 C4D  C6D  O6D  H5D
CONECT      O5D    2 C6D  H1
CONECT      C6D    4 C5D  O5D H6D1 H6D2
CONECT      O6D    2 C1D  C5D
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H101    1 CAA
CONECT     H102    1 CAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT     H121    1 CCA
CONECT     H122    1 CCA
CONECT     H131    1 CDA
CONECT     H132    1 CDA
CONECT     H133    1 CDA
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H201    1 CAB
CONECT     H202    1 CAB
CONECT     H211    1 CBB
CONECT     H212    1 CBB
CONECT     H221    1 CCB
CONECT     H222    1 CCB
CONECT     H231    1 CDB
CONECT     H232    1 CDB
CONECT     H241    1 CEB
CONECT     H242    1 CEB
CONECT     H251    1 CFB
CONECT     H252    1 CFB
CONECT     H261    1 CGB
CONECT     H262    1 CGB
CONECT     H263    1 CGB
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H4     1 O2D
CONECT      H3D    1 C3D
CONECT      H3     1 O3D
CONECT      H4D    1 C4D
CONECT      H2     1 O4D
CONECT      H5D    1 C5D
CONECT      H1     1 O5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
END   
HET    MGE            120
HETSYN     MGE MONOGALACTOSYL-DIACYLGLYCEROL
HETNAM     MGE (1S)-2-(ALPHA-L-ALLOPYRANOSYLOXY)-1-[(TRIDECANOYLOXY)ME
HETNAM   2 MGE THYL]ETHYL PALMITATE
FORMUL      MGE    C38 H72 O10

RESIDUE   MGF      4
CONECT      F1     1 MG
CONECT      MG     3 F1   F2   F3
CONECT      F2     1 MG
CONECT      F3     1 MG
END   
HET    MGF              4
HETNAM     MGF TRIFLUOROMAGNESATE
FORMUL      MGF    F3 Mg1 1-

RESIDUE   MGG     35
CONECT      N      3 CA   C3   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C3     3 N    O3   C2
CONECT      O3     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O12  O1
CONECT      O12    1 C1
CONECT      O1     2 C1   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
END   
HET    MGG             35
HETSYN     MGG D-ARGININE WITH 3-OXO-PROPIONIC ACID MODIFICATION
HETNAM     MGG 2-(2-CARBOXY-ACETYLAMINO)-5-GUANIDINO-PENTANOIC ACID
FORMUL      MGG    C9 H17 N4 O5 1+

RESIDUE   MGH     54
CONECT      C01    4 O02 H101 H201 H301
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  C06  N12  H05
CONECT      C06    4 C05  C07 H106 H206
CONECT      C07    3 C06  C08  N11
CONECT      C08    3 C07  N09  H08
CONECT      N09    3 C08  C10 HN09
CONECT      C10    3 N09  N11  H10
CONECT      N11    2 C07  C10
CONECT      N12    3 C05  C13 HN12
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    4 C13  N16 H115 H215
CONECT      N16    3 C15  C17  C21
CONECT      C17    4 N16  C18 H117 H217
CONECT      C18    3 C17  O19  O20
CONECT      O19    2 C18  H24
CONECT      O20    1 C18
CONECT      C21    3 N16  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H123 H223
CONECT      C24    4 C23  C25 H124 H224
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT     H101    1 C01
CONECT     H201    1 C01
CONECT     H301    1 C01
CONECT      H05    1 C05
CONECT     H106    1 C06
CONECT     H206    1 C06
CONECT      H08    1 C08
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT     H124    1 C24
CONECT     H224    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H24    1 O19
END   
HET    MGH             54
HETSYN     MGH (S)-2-{2-[Carboxymethyl-(3-phenyl-propionyl)-amino]-ace
HETSYN   2 MGH tylamino}-3-(3H-imidazol-4-yl)-propionic acid methyl es
HETSYN   3 MGH ter
HETNAM     MGH methyl N-(carboxymethyl)-N-(3-phenylpropanoyl)glycyl-D-
HETNAM   2 MGH histidinate
FORMUL      MGH    C20 H24 N4 O6

RESIDUE   MGI     38
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   C9
CONECT      C9     4 O1   H91  H92  H93
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   O3   C6
CONECT      O3     2 C7   HO3
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C2   C8   C4
CONECT      C8     4 C3   H81  H82  H83
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   O4
CONECT      O4     2 C5   C10
CONECT      C10    3 O4   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C11    3 C10  O5   C12
CONECT      O5     2 C11  HO5
CONECT      C12    3 C11  O6   C13
CONECT      O6     2 C12  HO6
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  C16
CONECT      C16    4 C14 H161 H162 H163
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT      HO5    1 O5
END   
HET    MGI             38
HETSYN     MGI methyl-gerfelin
HETNAM     MGI methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-me
HETNAM   2 MGI thylbenzoate
FORMUL      MGI    C16 H16 O6

RESIDUE   MGJ     56
CONECT      C10    3 N09  N11  H10
CONECT      N12    3 C13  C05 HN12
CONECT      C13    3 N12  C15  O14
CONECT      C15    4 C13  N16  H15 H15A
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    4 N16  C27  H26 H26A
CONECT      O04    1 C03
CONECT      C03    3 O04  N02  C05
CONECT      N02    3 C03  C01 HN02
CONECT      C01    4 N02  H01 H01A H01B
CONECT      C05    4 N12  C03  C06  H05
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  C08  N11
CONECT      C08    3 C07  N09  H08
CONECT      N09    3 C10  C08 HN09
CONECT      N11    2 C10  C07
CONECT      O14    1 C13
CONECT      N16    3 C15  C17  C26
CONECT      C27    3 C26  O28  O29
CONECT      O28    2 C27  H27
CONECT      O29    1 C27
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN02    1 N02
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H08    1 C08
CONECT     HN09    1 N09
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 O28
END   
HET    MGJ             56
HETSYN     MGJ [{[(S)-2-(1H-Imidazol-4-yl)-1-methylcarbamoyl-ethylcarb
HETSYN   2 MGJ amoyl]-methyl}-(3-phenyl-propyl)-amino]-acetic acid
HETNAM     MGJ N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-N-methyl-L-h
HETNAM   2 MGJ istidinamide
FORMUL      MGJ    C20 H27 N5 O4

RESIDUE   MGK     55
CONECT      C10    3 N11  N09  H10
CONECT      N12    3 C13  C05 HN12
CONECT      C13    3 N12  C15  O14
CONECT      C15    4 C13  N16  H15 H15A
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  C23  H24
CONECT      C26    4 C27  N16  H26 H26A
CONECT      O29    2 C27 HO29
CONECT      C27    3 C26  O29  O28
CONECT      O28    1 C27
CONECT      N16    3 C15  C17  C26
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C25    3 C20  C24  H25
CONECT      C23    3 C22  C24  H23
CONECT      O14    1 C13
CONECT      C05    4 N12  C03  C06  H05
CONECT      C03    3 C05  O04  O02
CONECT      O04    1 C03
CONECT      O02    2 C03  C01
CONECT      C01    4 O02  H01 H01A H01B
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    3 C06  N11  C08
CONECT      N11    3 C10  C07 HN11
CONECT      N09    2 C10  C08
CONECT      C08    3 C07  N09  H08
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO29    1 O29
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H05    1 C05
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H08    1 C08
CONECT     HN11    1 N11
END   
HET    MGK             55
HETSYN     MGK ((S)-2-{2-[Carboxymethyl-(3-phenyl-propyl)-amino]-acety
HETSYN   2 MGK lamino}-3-(1H-imidazol-4-yl)-propionic acid methyl este
HETSYN   3 MGK r
HETNAM     MGK methyl N-(carboxymethyl)-N-(3-phenylpropyl)glycyl-L-his
HETNAM   2 MGK tidinate
FORMUL      MGK    C20 H26 N4 O5

RESIDUE   MGL     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MGL             27
HETNAM     MGL O1-METHYL-GLUCOSE
FORMUL      MGL    C7 H14 O6

RESIDUE   MGM     66
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   N3  HC51 HC52
CONECT      N3     3 C5   C4   C2
CONECT      C4     4 N3  HC41 HC42 HC43
CONECT      C2     4 N3   C1  HC21 HC22
CONECT      C1     4 C2   O1  HC11 HC12
CONECT      O1     2 C1   PA
CONECT      PA     4 O1   O1A  O3A  O2A
CONECT      O1A    2 PA  H1AO
CONECT      O3A    2 PA   PB
CONECT      O2A    1 PA
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
xxCONECT     H1AO    1 O1A
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
END   
HET    MGM             66
HETSYN     MGM 3-AZAGERANYLGERANYL DIPHOSPHATE
HETNAM     MGM 2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL
HETNAM   2 MGM -DIPHOSPHATE
FORMUL      MGM    C19 H37 N1 O7 P2

RESIDUE   MGN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HN21 HN22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 NE2
CONECT     HN22    1 NE2
CONECT      HXT    1 OXT
END   
HET    MGN             23
HETNAM     MGN 2-METHYL-GLUTAMINE
FORMUL      MGN    C6 H12 N2 O3

RESIDUE   MGO     53
CONECT      OAJ    2 PBE  HAJ
CONECT      PBE    4 OAJ  OAD  OAI  OAS
CONECT      OAD    2 PBE  HAD
CONECT      OAI    1 PBE
CONECT      OAS    2 PBE  PBG
CONECT      PBG    4 OAS  OAL  OAF  OAT
CONECT      OAL    2 PBG  HAL
CONECT      OAF    1 PBG
CONECT      OAT    2 PBG  PBF
CONECT      PBF    4 OAT  OAK  OAE  O5'
CONECT      OAK    2 PBF  HAK
CONECT      OAE    1 PBF
CONECT      O5'    2 PBF  C5'
CONECT      C5'    4 O5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  NBC  H1
CONECT      NBC    3 C1'  CAN  CAW
CONECT      CAN    3 NBC  NBD  HAN
CONECT      NBD    3 CAN  CAA  CAX
CONECT      CAA    4 NBD HAA1 HAA2 HAA3
CONECT      CAX    3 NBD  CAW  CAV
CONECT      CAW    3 NBC  CAX  CAM
CONECT      CAM    3 CAW  CAU  HAM
CONECT      CAU    3 CAM  NAB  NAP
CONECT      NAB    3 CAU HAB1 HAB2
CONECT      NAP    3 CAU  CAV  HAP
CONECT      CAV    3 CAX  NAP  OAC
CONECT      OAC    1 CAV
xxCONECT      HAJ    1 OAJ
xxCONECT      HAD    1 OAD
xxCONECT      HAL    1 OAL
xxCONECT      HAK    1 OAK
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4     1 C4'
CONECT      H3     1 C3'
CONECT      H1     1 C1'
CONECT      HA     1 O3'
CONECT      H2     1 C2'
CONECT      HB     1 O2'
CONECT      HAN    1 CAN
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAP    1 NAP
END   
HET    MGO             53
HETNAM     MGO [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,
HETNAM   2 MGO 5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYD
HETNAM   3 MGO ROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE
FORMUL      MGO    C12 H20 N4 O14 P3 1+

RESIDUE   MGP     52
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   H16
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H17
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PC
CONECT      PC     4 O3B  O1C  O2C  O3C
CONECT      O1C    2 PC   H18
CONECT      O2C    1 PC
CONECT      O3C    2 PC   H19
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7   HM7 HM7A HM7B
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HM7    1 CM7
CONECT     HM7A    1 CM7
CONECT     HM7B    1 CM7
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
xxCONECT      H16    1 O1A
xxCONECT      H17    1 O1B
xxCONECT      H18    1 O1C
xxCONECT      H19    1 O3C
END   
HET    MGP             52
HETNAM     MGP 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGP    C11 H19 N5 O14 P3 1+

RESIDUE   MGQ     52
CONECT      CAK    3 CAI  CAU  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAJ  CAU  HAL
CONECT      CAU    3 CAK  CAL  CAO
CONECT      CAO    4 CAU  N7  HAO1 HAO2
CONECT      N7     3 CAO  C8   C5
CONECT      C8     3 N7   N9   H8
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PBE
CONECT      PBE    4 O5'  OP2  OP3  OP1
CONECT      OP2    2 PBE HOP2
CONECT      OP3    2 PBE HOP3
CONECT      OP1    1 PBE
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    MGQ             52
HETNAM     MGQ 7-BENZYL GUANINE MONOPHOSPHATE
FORMUL      MGQ    C17 H21 N5 O8 P1 1+

RESIDUE   MGR     50
CONECT      C1     3 C2   C8   C14
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C2   C6   H71
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      C14    3 C1   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18  N3
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      C24    4 N3  H241 H242 H243
CONECT      C25    4 N3  H251 H252 H253
CONECT      N2     3 C11  C22  C23
CONECT      N3     3 C17  C24  C25
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MGR             50
HETNAM     MGR MALACHITE GREEN
FORMUL      MGR    C23 H25 N2 1+

RESIDUE   MGS     43
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1  HC71 HC72 HC73
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   C8
CONECT      C8     4 O2  HC81 HC82 HC83
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   HC4
CONECT      N4     3 C4   C9   HN4
CONECT      C9     3 N4   O9   C10
CONECT      O9     1 C9
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      C12    4 O12  C11 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  O10 HC10
CONECT      O10    2 C10 HO10
CONECT      HC1    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HC2    1 C2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC10    1 C10
CONECT     HO10    1 O10
END   
HET    MGS             43
HETNAM     MGS 1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY
HETNAM   2 MGS -ALPHA-D-MANNOPYRANOSIDE
FORMUL      MGS    C12 H23 N1 O7

RESIDUE   MGT     53
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     4 N9   N7   H81  H82
CONECT      N7     3 C8   CM7  C5
CONECT      CM7    4 N7  HM71 HM72 HM73
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MGT             53
HETNAM     MGT 7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE
FORMUL      MGT    C11 H20 N5 O14 P3

RESIDUE   MGU     77
CONECT      C1     4 C2   O5   O1   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   C8
CONECT      C8     4 O2  HC81 HC82 HC83
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C5   HC4
CONECT      N4     3 C4   C9   HN4
CONECT      C9     3 N4   O9   C10
CONECT      O9     1 C9
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      C12    4 O12  C11 H121 H122
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11  O10 HC10
CONECT      O10    2 C10 HO10
CONECT      C21    4 C22  O21  O25 HC21
CONECT      O1     2 C1   C22
CONECT      C27    4 O21 H271 H272 H273
CONECT      C22    4 C21  O1   C23 HC22
CONECT      O21    2 C21  C27
CONECT      C23    4 C22  O23  C24 HC23
CONECT      O23    2 C23 HO23
CONECT      C24    4 C23  N24  C25 HC24
CONECT      N24    3 C24  C29 HN24
CONECT      C29    3 N24  O29  C30
CONECT      O29    1 C29
CONECT      C25    4 C24  O25  C26 HC25
CONECT      O25    2 C21  C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C32    4 O32  C31 H321 H322
CONECT      O32    2 C32 HO32
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C29  C31  O30 HC30
CONECT      O30    2 C30 HO30
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC10    1 C10
CONECT     HO10    1 O10
CONECT     HC21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     HO23    1 O23
CONECT     HC24    1 C24
CONECT     HN24    1 N24
CONECT     HC25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     HO32    1 O32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     HC30    1 C30
CONECT     HO30    1 O30
END   
HET    MGU             77
HETNAM     MGU 2-O-[2-O-METHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOX
HETNAM   2 MGU Y-]-ALPHA-D-MANNOPYRANOSYL-[1-O-METHYL-4-[2,4-DIHYDROXY
HETNAM   3 MGU -BUTYRAMIDO]-4,6-DIDEOXY]-ALPHA-D-MANNOPYRANOSE
FORMUL      MGU    C22 H40 N2 O13

RESIDUE   MGV     52
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAI    3 CAK  CAU  HAI
CONECT      CAU    3 CAI  FAH  CAJ
CONECT      FAH    1 CAU
CONECT      CAJ    3 CAU  CAL  HAJ
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAV    3 CAK  CAL  CAO
CONECT      CAO    4 CAV  N7  HAO1 HAO2
CONECT      N7     3 CAO  C8   C5
CONECT      C8     3 N7   N9   H8
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    MGV             52
HETNAM     MGV P-FLUORO-7-BENZYL GUANINE MONOPHOSPHATE
FORMUL      MGV    C17 H20 F1 N5 O8 P1 1+

RESIDUE   MGW     52
CONECT      C10    3 N09  N11  H10
CONECT      N12    3 C13  C05 HN12
CONECT      C13    3 N12  C15  O14
CONECT      C15    4 C13  N16 H115 H215
CONECT      C17    4 N16  C18 H117 H217
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C19  C23  H24
CONECT      C26    3 C25  O27  O28
CONECT      O04    1 C03
CONECT      C03    3 O04  O02  C05
CONECT      O02    2 C03  C01
CONECT      C01    4 O02 H101 H201 H301
CONECT      C05    4 N12  C03  C06  H05
CONECT      C06    4 C05  C07 H106 H206
CONECT      C07    3 C06  C08  N11
CONECT      C08    3 C07  N09  H08
CONECT      N09    2 C10  C08
CONECT      N11    3 C10  C07 HN11
CONECT      O14    1 C13
CONECT      N16    3 C15  C17  C25
CONECT      C25    4 C26  N16 H125 H225
CONECT      O27    2 C26  H25
CONECT      O28    1 C26
CONECT      C18    4 C17  C19 H118 H218
CONECT      C19    3 C20  C24  C18
CONECT      C23    3 C22  C24  H23
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H101    1 C01
CONECT     H201    1 C01
CONECT     H301    1 C01
CONECT      H05    1 C05
CONECT     H106    1 C06
CONECT     H206    1 C06
CONECT      H08    1 C08
CONECT     HN11    1 N11
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT      H23    1 C23
CONECT      H25    1 O27
END   
HET    MGW             52
HETSYN     MGW ( (S)-2-[2-(Carboxymethyl-phenethyl-amino)-acetylamino]
HETSYN   2 MGW -3-(1H-imidazol-4-yl)-propionic acid methyl ester
HETNAM     MGW methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-hist
HETNAM   2 MGW idinate
FORMUL      MGW    C19 H24 N4 O5

RESIDUE   MGX     12
CONECT      CD     4 NE   HD1  HD2  HD3
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ  HNH2
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HNH2    1 NH2
END   
HET    MGX             12
HETNAM     MGX 1-METHYLGUANIDINE
FORMUL      MGX    C2 H7 N3

RESIDUE   MGY     13
CONECT      N      3 CA   CN   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
END   
HET    MGY             13
HETNAM     MGY N-METHYLGLYCINE
FORMUL      MGY    C3 H7 N1 O2

RESIDUE   MH0     79
CONECT      CHA    3 C1A  C4D  H1
CONECT      CHB    3 C4A  C1B  H2
CONECT      CHC    3 C4B  C1C  H3
CONECT      CHD    3 C4C  C1D  H4
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  C3A  NA
CONECT      CMA    4 C3A  H5   H6   H7
CONECT      CAA    4 C2A  CBA  H8   H9
CONECT      CBA    4 CAA  CGA  H10  H11
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H12
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  C3B  NB
CONECT      CMB    4 C2B  H13  H14  H15
CONECT      CAB    4 C3B  CBB  H16  H17
CONECT      CBB    4 CAB  H18  H19  H20
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  C3C  NC
CONECT      CMC    4 C2C  H21  H22  H23
CONECT      CAC    4 C3C  CBC  H24  H25
CONECT      CBC    4 CAC  H26  H27  H28
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  C3D  ND
CONECT      CMD    4 C2D  H29  H30  H31
CONECT      CAD    4 C3D  CBD  H32  H33
CONECT      CBD    4 CAD  CGD  H34  H35
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H36
CONECT      O2D    1 CGD
CONECT      NA     3 C1A  C4A  FE
CONECT      NB     3 C1B  C4B  FE
CONECT      NC     3 C1C  C4C  FE
CONECT      ND     3 C1D  C4D  FE
CONECT      FE     4 NA   NB   NC   ND
CONECT      H1     1 CHA
CONECT      H2     1 CHB
CONECT      H3     1 CHC
CONECT      H4     1 CHD
CONECT      H5     1 CMA
CONECT      H6     1 CMA
CONECT      H7     1 CMA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CBA
CONECT      H11    1 CBA
CONECT      H12    1 O2A
CONECT      H13    1 CMB
CONECT      H14    1 CMB
CONECT      H15    1 CMB
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H18    1 CBB
CONECT      H19    1 CBB
CONECT      H20    1 CBB
CONECT      H21    1 CMC
CONECT      H22    1 CMC
CONECT      H23    1 CMC
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CBC
CONECT      H27    1 CBC
CONECT      H28    1 CBC
CONECT      H29    1 CMD
CONECT      H30    1 CMD
CONECT      H31    1 CMD
CONECT      H32    1 CAD
CONECT      H33    1 CAD
CONECT      H34    1 CBD
CONECT      H35    1 CBD
CONECT      H36    1 O1D
END   
HET    MH0             79
HETNAM     MH0 Mesoheme
FORMUL      MH0    C34 H36 Fe1 N4 O4

RESIDUE   MH1     23
CONECT      N      3 CA   HN   HNA
CONECT      C2     4 NE2  H2   H2A  H2B
CONECT      C      3 CA   O    OXT
CONECT      NE2    3 C2   CD2  CE1
CONECT      CD2    3 NE2  CG   HD2
CONECT      CE1    3 NE2  ND1  HE1
CONECT      ND1    2 CE1  CG
CONECT      CG     3 CD2  ND1  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 N    C    CB   HA
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      OXT    2 C    HXT
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    MH1             23
HETNAM     MH1 1-methyl-L-histidine
FORMUL      MH1    C7 H11 N3 O2

RESIDUE   MH2      3
CONECT      MN     1 O1
CONECT      O1     2 MN   H2
CONECT      H2     1 O1
END   
HET    MH2              3
HETSYN     MH2 [MN(OH)]+
HETNAM     MH2 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH2    H1 Mn1 O1 2+

RESIDUE   MH3      3
CONECT      MN     1 O1
CONECT      O1     2 MN   H2
CONECT      H2     1 O1
END   
HET    MH3              3
HETSYN     MH3 [MN(OH)]2+
HETNAM     MH3 MANGANESE ION, 1 HYDROXYL COORDINATED
FORMUL      MH3    H1 Mn1 O1 3+

RESIDUE   MH4     72
CONECT      O23    1 C21
CONECT      C21    3 O23  N22  C20
CONECT      N22    3 C21  C32  H22
CONECT      C32    4 N22  C33 H321 H322
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  N36  H37
CONECT      N36    2 C37  C35
CONECT      C35    3 N36  C39  C34
CONECT      C39    4 C35 H391 H392 H393
CONECT      C34    3 C33  C35  H34
CONECT      C20    3 C21  C16  N19
CONECT      C16    3 C20  C8   C17
CONECT      C8     4 C16  C9  H81C H82C
CONECT      N19    2 C20  N18
CONECT      N18    3 N19  C24  C17
CONECT      C24    4 N18 H241 H242 H243
CONECT      C17    3 C16  N18  C10
CONECT      C10    3 C17  N15  C11
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N13  N1
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 C10  C12  C9
CONECT      C9     4 C8   C11 H91C H92C
CONECT      N1     3 C14  C2   H1
CONECT      C2     3 N1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   N25
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N25    3 C5   C30  C26
CONECT      C30    4 N25  C29 H301 H302
CONECT      C29    4 C30  N28 H291 H292
CONECT      N28    3 C29  C31  C27
CONECT      C31    4 N28 H311 H312 H313
CONECT      C27    4 N28  C26 H271 H272
CONECT      C26    4 N25  C27 H261 H262
CONECT      H22    1 N22
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H38    1 C38
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H1     1 N1
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    MH4             72
HETNAM     MH4 1-METHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-N-
HETNAM   2 MH4 [(2-METHYLPYRIDIN-4-YL)METHYL]-4,5-DIHYDRO-1H-PYRAZOLO[
HETNAM   3 MH4 4,3-H]QUINAZOLINE-3-CARBOXAMIDE
FORMUL      MH4    C29 H33 N9 O1

RESIDUE   MH6     12
CONECT      N      2 CA   H
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 OG
END   
HET    MH6             12
HETNAM     MH6 3-hydroxy-2-iminopropanoic acid
FORMUL      MH6    C3 H5 N1 O3

RESIDUE   MH9     34
CONECT      C      3 O    C1   OXT
CONECT      O      1 C
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HXT    1 OXT
END   
HET    MH9             34
HETNAM     MH9 (2E,4E)-DODECA-2,4-DIENOIC ACID
FORMUL      MH9    C12 H20 O2

RESIDUE   MHA     23
CONECT      N1     3 C1   C3   C5
CONECT      C1     4 N1   C2  HC11 HC12
CONECT      C2     3 C1   O1   O2
CONECT      O1     2 C2   HO1
CONECT      O2     1 C2
CONECT      C3     4 N1   C4  HC31 HC32
CONECT      C4     3 C3   O3   O4
CONECT      O3     2 C4   HO3
CONECT      O4     1 C4
CONECT      C5     4 N1   C6  HC51 HC52
CONECT      C6     3 C5   O5   N2
CONECT      O5     1 C6
CONECT      N2     3 C6  HN21 HN22
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HO3    1 O3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MHA             23
HETSYN     MHA N-(2-ACETAMIDO)IMINODIACETIC ACID
HETNAM     MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID
FORMUL      MHA    C6 H10 N2 O5

RESIDUE   MHB     31
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CM3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CM3    4 C3' HM31 HM32 HM33
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MHB             31
HETNAM     MHB 2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MHB    C14 H12 N2 O3

RESIDUE   MHC     34
CONECT      S1     2 C2   H1
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   C11
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  N12
CONECT      C11    4 N6   C10 H111 H112
CONECT      N12    3 C10  C13  H12
CONECT      C14    3 C9   C13  C18
CONECT      C13    3 N12  C14  C15
CONECT      C15    3 C13  C16  H15
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    MHC             34
HETNAM     MHC 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPA
HETNAM   2 MHC N-1-ONE
FORMUL      MHC    C14 H16 N2 O1 S1

RESIDUE   MHD     20
CONECT      C10    4 N3   H1   H2   H3
CONECT      N3     3 C10  C2   C4
CONECT      C2     3 N3   C1   H4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C1
CONECT      C1     3 C2   C9   O1
CONECT      O1     2 C1   H9
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 O1
END   
HET    MHD             20
HETNAM     MHD 1-methyl-1H-indol-3-ol
FORMUL      MHD    C9 H9 N1 O1

RESIDUE   MHE     25
CONECT      C1     3 O1   C2   O12
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   C8
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      O12    2 C1  HO12
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HO12    1 O12
END   
HET    MHE             25
HETNAM     MHE 5,5-dimethyl-2-oxohexanoic acid
FORMUL      MHE    C8 H14 O3

RESIDUE   MHF     56
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C11
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C11  C15
CONECT      C11    4 N5   N10 H111 H112
CONECT      C12    3 C13  C17  C
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N10  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C      3 C12  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    MHF             56
HETNAM     MHF 5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
FORMUL      MHF    C20 H23 N7 O6

RESIDUE   MHH     28
CONECT      C1     4 C2   P    H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      P      4 C1   O1   O2   O3
CONECT      O1     2 C7   P
CONECT      O2     2 P    HO2
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O3     1 P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
xxCONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    MHH             28
HETNAM     MHH methyl hydrogen (R)-hexylphosphonate
FORMUL      MHH    C7 H17 O3 P1

RESIDUE   MHI     53
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N1     3 C2  H11N H12N
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   C3   H2
CONECT      N2     3 C3   C4   HA
CONECT      O2     1 C5
CONECT      C3     3 O1   C2   N2
CONECT      N3     3 C8   C9   H3
CONECT      O3     2 C5   HB
CONECT      C4     4 N2   C5   C6   H4
CONECT      N4     3 C14 H41N H42N
CONECT      O4     1 C8
CONECT      C5     3 O2   O3   C4
CONECT      O5     1 C10
CONECT      C6     4 C4   C7  H61C H62C
CONECT      O6     2 C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      O7     1 C15
CONECT      C8     3 N3   O4   C7
CONECT      O8     2 C15  H8
CONECT      C9     4 N3   C10  C11  H9
CONECT      C10    3 O5   O6   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    3 O7   O8   C14
CONECT      C14    4 N4   C13  C15  H14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      HA     1 N2
CONECT      H4     1 C4
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      HB     1 O3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H14    1 C14
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H6     1 O6
CONECT      H8     1 O8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    MHI             53
HETNAM     MHI L-ALA-GAMMA-D-GLU-MESO-DIAMINOPIMELIC ACID
FORMUL      MHI    C15 H26 N4 O8

RESIDUE   MHL     26
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  OD3
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OD3    2 CG   HD3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HD3    1 OD3
END   
HET    MHL             26
HETNAM     MHL N-METHYL-4-HYDROXY-LEUCINE
FORMUL      MHL    C7 H15 N1 O3

RESIDUE   MHM     75
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA  HAA HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A  HMA HMA2 HMA3
CONECT      CBA    4 CAA  CGA  HBA HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B  HMB HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB  HBB HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  HMC HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  HBC HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  HMD HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD  HAD HAD2
CONECT      CBD    4 CAD  CGD  HBD HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD HO2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HAA    1 CAA
CONECT     HAA2    1 CAA
CONECT      HMA    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      HBA    1 CBA
CONECT     HBA2    1 CBA
CONECT     HO1A    1 O1A
CONECT      HMB    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBB2    1 CBB
CONECT      HMC    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HBC2    1 CBC
CONECT      HMD    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HAD    1 CAD
CONECT     HAD2    1 CAD
CONECT      HBD    1 CBD
CONECT     HBD2    1 CBD
CONECT     HO2D    1 O2D
END   
HET    MHM             75
HETSYN     MHM MESOHEME
HETNAM     MHM [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,
HETNAM   2 MHM 18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON
FORMUL      MHM    C34 H32 Fe1 N4 O4 2+

RESIDUE   MHN     27
CONECT      O1     2 C8   HO1
CONECT      C8     4 O1   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   H11  H12  H13
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO1    1 O1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    MHN             27
HETSYN     MHN METHYL HEPTANOL
HETNAM     MHN 6-METHYLHEPTAN-1-OL
FORMUL      MHN    C8 H18 O1

RESIDUE   MHO     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     3 CG   CE   OD1
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SD
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MHO             21
HETNAM     MHO S-OXYMETHIONINE
FORMUL      MHO    C5 H11 N1 O3 S1

RESIDUE   MHR     35
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   N1   H3
CONECT      C1     3 C2   C10  O1
CONECT      C11    3 C14  N5   C9
CONECT      N6     3 C12  HN6 HN6A
CONECT      C12    3 N6   N7   N5
CONECT      N7     2 C12  C13
CONECT      C13    3 N7   C14  H13
CONECT      C14    3 C11  C13  H14
CONECT      N5     2 C11  C12
CONECT      C9     3 C11  C8   C10
CONECT      C8     3 C9   N2   H8
CONECT      N2     3 C8   C4   HN2
CONECT      C4     3 N2   N1   C10
CONECT      N1     2 C3   C4
CONECT      C10    3 C1   C9   C4
CONECT      O1     2 C1   C15
CONECT      C15    4 O1   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    MHR             35
HETNAM     MHR 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-
HETNAM   2 MHR amine
FORMUL      MHR    C14 H15 N5 O1

RESIDUE   MHS     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  CM
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      CM     4 ND1  HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    MHS             23
HETNAM     MHS N1-METHYLATED HISTIDINE
FORMUL      MHS    C7 H11 N3 O2

RESIDUE   MHT     25
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   S3   H3
CONECT      C4     4 C3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      S3     2 C3   CM
CONECT      CM     4 S3   H1M  H2M  H3M
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1M    1 CM
CONECT      H2M    1 CM
CONECT      H3M    1 CM
END   
HET    MHT             25
HETNAM     MHT (3R)-3-(METHYLSULFANYL)-1-AZABICYCLO[2.2.2]OCTANE
FORMUL      MHT    C8 H15 N1 S1

RESIDUE   MHU     34
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  NZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      NZ     3 CZ   CZ1  CZ2
CONECT      CZ1    4 NZ   H11  H12  H13
CONECT      CZ2    4 NZ   H21  H22  H23
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H11    1 CZ1
CONECT      H12    1 CZ1
CONECT      H13    1 CZ1
CONECT      H21    1 CZ2
CONECT      H22    1 CZ2
CONECT      H23    1 CZ2
END   
HET    MHU             34
HETNAM     MHU 4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE
FORMUL      MHU    C12 H18 N2 O2

RESIDUE   MHV     19
CONECT      N      3 CA   CE   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  CD2
CONECT      OD1    1 CG
CONECT      CD2    4 CG   CE   HD1  HD2
CONECT      CE     4 N    CD2  HE1  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
CONECT      HD1    1 CD2
CONECT      HD2    1 CD2
END   
HET    MHV             19
HETNAM     MHV 4-OXO-L-PIPECOLIC ACID
FORMUL      MHV    C6 H9 N1 O3

RESIDUE   MHW     15
CONECT      N      2 CA   CE
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     3 CA   OG1  CG2
CONECT      OG1    2 CB   HG1
CONECT      CG2    3 CB   CD   HG2
CONECT      CD     3 CG2  CE   HD
CONECT      CE     3 N    CD   HE
CONECT      OXT    2 C    HXT
CONECT      HE     1 CE
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT      HD     1 CD
END   
HET    MHW             15
HETNAM     MHW 3-HYDROXYPICOLINIC ACID
FORMUL      MHW    C6 H5 N1 O3

RESIDUE   MHZ     49
CONECT      N      3 NA   HN1  HN2
CONECT      NA     3 N    CB  HNA1
CONECT      CB     4 NA   CC   HB1  HB2
CONECT      CC     4 CB   CG  HCC1 HCC2
CONECT      CG     4 CC   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HNA1    1 NA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    MHZ             49
HETNAM     MHZ 5'-DEOXY-5'-[(3-HYDRAZINOPROPYL)METHYLAMINO]ADENOSINE
FORMUL      MHZ    C14 H24 N8 O3

RESIDUE   MI0     40
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      N1     3 C1   H1   H22
CONECT      N2     3 C11  C12  H21
CONECT      O1     2 C9   H2
CONECT      O2     1 C11
CONECT      C1     4 N1   C2   C9   H3
CONECT      C2     4 C1   C3   H4   H5
CONECT      C3     4 C2   C4   C5   H6
CONECT      C4     4 C3   C6   H7   H8
CONECT      C5     4 C3   C7   H9   H10
CONECT      C6     4 C4   C8   H11  H12
CONECT      C7     4 C5   C8   H13  H14
CONECT      C8     4 C6   C7   H15  H16
CONECT      C9     4 O1   C1   C10  H17
CONECT      C10    4 F1   F2   C9   C11
CONECT      C11    3 N2   O2   C10
CONECT      C12    4 N2   H18  H19  H20
CONECT      H1     1 N1
CONECT      H2     1 O1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C7
CONECT      H14    1 C7
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C9
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C12
CONECT      H21    1 N2
CONECT      H22    1 N1
END   
HET    MI0             40
HETNAM     MI0 (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-
HETNAM   2 MI0 methyl-pentanamide
FORMUL      MI0    C12 H22 F2 N2 O2

RESIDUE   MI1     43
CONECT      C1     4 C2   C6   N8   H1
CONECT      C2     4 C1   N3   H2   H2A
CONECT      C4     4 C5   N3   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   C7   H6
CONECT      N3     3 C2   C4   C20
CONECT      O21    1 C20
CONECT      C20    3 N3   O21  C22
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    2 C22  N24
CONECT      N24    1 C23
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      N8     3 C1   C9   C10
CONECT      C9     4 N8   H9   H9A  H9B
CONECT      C10    3 N8   C15  N19
CONECT      C15    3 C10  C16  C14
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C16  N12  H11
CONECT      N12    3 C11  C14 HN12
CONECT      C14    3 C15  N12  N17
CONECT      N17    2 C14  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    2 C10  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H16    1 C16
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT     HN12    1 N12
END   
HET    MI1             43
HETSYN     MI1 CP-690,550
HETNAM     MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidi
HETNAM   2 MI1 n-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile
FORMUL      MI1    C16 H20 N6 O1

RESIDUE   MI2     34
CONECT      C1     3 C2   C5   C16
CONECT      C2     3 C1   N3   C13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    3 C2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C1   C15  H16
CONECT      C17    3 C15  N18  N19
CONECT      N18    2 C17 HN18
CONECT      N19    3 C17 H191 H192
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    MI2             34
HETNAM     MI2 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
FORMUL      MI2    C16 H15 N3

RESIDUE   MI3     63
CONECT      CA7    4 NA1  HA7 HA7A HA7B
CONECT      NA1    3 CA7  CA6 HNA1
CONECT      CA6    3 NA1  CA5  CA1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  CA1  HA2
CONECT      CA1    3 CA6  CA2  CA
CONECT      CA     3 CA1  OA   O3'
CONECT      OA     1 CA
CONECT      O3'    2 CA   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    2 PA  HO3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O3B  O2B  O1B
CONECT      O3B    2 PB  HO3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   PG
CONECT      PG     4 O1B  O3G  O1G  O2G
CONECT      O3G    2 PG  HO3G
CONECT      O1G    2 PG  HO1G
CONECT      O2G    1 PG
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      HA7    1 CA7
CONECT     HA7A    1 CA7
CONECT     HA7B    1 CA7
CONECT     HNA1    1 NA1
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HA2    1 CA2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN1    1 N1
xxCONECT     HO3A    1 O3A
xxCONECT     HO3B    1 O3B
xxCONECT     HO3G    1 O3G
xxCONECT     HO1G    1 O1G
END   
HET    MI3             63
HETNAM     MI3 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetra
HETNAM   2 MI3 hydrogen triphosphate)
FORMUL      MI3    C18 H22 N5 O15 P3

RESIDUE   MI4     93
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C34    4 C33  C29  H34 H34A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C13    4 C14  C12  C18  C17
CONECT      C28    3 C2   H28 H28A
CONECT      C37    4 C35  C29  H37 H37A
CONECT      C14    4 C15  C13  C8   H14
CONECT      C33    4 C34  C32  C38  H33
CONECT      C35    4 C37  C36  C38  H35
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C8     3 C14  C7   C9
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C31    4 C30  C32  C36  H31
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C7     3 C8   C6   H7
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C23    3 C22  C24  H23
CONECT      C22    3 C23  C20  H22
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  O3   H25
CONECT      C20    4 C21  C22  C17  H20
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C17    4 C16  C13  C20  H17
CONECT      C29    4 C34  C37  C30  C26
CONECT      C3     4 C4   C2   O2   H3
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C6     3 C7   C5   H6
CONECT      C36    4 C35  C31  H36 H36A
CONECT      C38    4 C33  C35  H38 H38A
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1   H10 H10A
CONECT      C1     4 C10  C2   O1   H1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C2     3 C28  C3   C1
CONECT      O3     2 C25  HO3
CONECT      O1     2 C1   HO1
CONECT      O2     2 C3   HO2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H14    1 C14
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H31    1 C31
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H7     1 C7
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H17    1 C17
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    MI4             93
HETNAM     MI4 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[
HETNAM   2 MI4 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl
HETNAM   3 MI4 }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      MI4    C36 H54 O3

RESIDUE   MI5     50
CONECT      C01    3 C02  C05  C12
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C23 HN10
CONECT      C11    4 C07  C13  C17  H11
CONECT      C12    3 C01  C18  C21
CONECT      C13    4 C11  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C11  C16  H17 H17A
CONECT      C18    3 C12  N19  H18
CONECT      N19    2 C18  N20
CONECT      N20    3 N19  C21  C22
CONECT      C21    3 C12  N20  H21
CONECT      C22    4 N20  H22 H22A H22B
CONECT      C23    3 N10  S24  C27
CONECT      S24    2 C23  N25
CONECT      N25    2 S24  C26
CONECT      C26    3 N25  C27  C28
CONECT      C27    3 C23  C26  H27
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    MI5             50
HETNAM     MI5 N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl
HETNAM   2 MI5 )-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-ami
HETNAM   3 MI5 ne
FORMUL      MI5    C19 H22 N8 S1

RESIDUE   MI6     74
CONECT      C1     3 C2   C7   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   CL4  C5
CONECT      CL4    1 C3
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7   C9   C12  C31
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C1   C9  HN11
CONECT      C12    4 C8   C13  N18  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      N18    3 C12  C19 HN18
CONECT      C19    4 N18  C20  C31  H19
CONECT      C20    3 C19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A  N25
CONECT      C31    4 C8   C19  C32  H31
CONECT      C32    3 C31  C33  C39
CONECT      C33    3 C32  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C33 CL36  C37
CONECT     CL36    1 C35
CONECT      C37    3 C35  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C32  C38  H39
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H31    1 C31
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      N25    3 C24  C26  C30
CONECT      C29    4 O28  C30 H29A H29B
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H27A H27B
CONECT      C26    4 N25  C27 H26A H26B
CONECT      C30    4 N25  C29 H30A H30B
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    MI6             74
HETNAM     MI6 (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-
HETNAM   2 MI6 2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo
HETNAM   3 MI6 -1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxami
HETNAM   4 MI6 de
FORMUL      MI6    C29 H35 Cl2 F1 N4 O3

RESIDUE   MIA     56
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C12  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   S10
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      S10    2 C2   C11
CONECT      C11    4 S10 H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    MIA             56
HETNAM     MIA 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE
FORMUL      MIA    C16 H26 N5 O7 P1 S1

RESIDUE   MIB     28
CONECT      O1     1 CO
CONECT      CO     3 O1   CM   CA
CONECT      CM     4 CO   HM1  HM2  HM3
CONECT      CA     3 CO   CB   HA
CONECT      CB     3 CA   CG   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CN1  CE2
CONECT      CN1    4 NE1  HN1  HN2  HN3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HN1    1 CN1
CONECT      HN2    1 CN1
CONECT      HN3    1 CN1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    MIB             28
HETNAM     MIB (3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE
FORMUL      MIB    C13 H13 N1 O1

RESIDUE   MIC     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CM2  O7   C3
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      O7     2 C2   HO7
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MIC             24
HETNAM     MIC ALPHA-METHYLISOCITRIC ACID
FORMUL      MIC    C7 H10 O7

RESIDUE   MID     68
CONECT      S      4 O1S  O2S  C2   N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 S    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      N1     3 C    CA1  H2
CONECT      CA1    4 N1   CB   CB1  HA
CONECT      CB     3 CA1  O1   N11
CONECT      O1     1 CB
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CF
CONECT      CF     3 CZ   NG1  NG2
CONECT      NG1    2 CF   HG1
CONECT      NG2    3 CF  HG21 HG22
CONECT      N11    3 CB   C21  C61
CONECT      C21    4 N11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H2     1 N1
CONECT      HA     1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HG1    1 NG1
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
END   
HET    MID             68
HETSYN     MID NAPAP
HETNAM     MID 1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimidoyl-D-
HETNAM   2 MID phenylalanyl]piperidine
FORMUL      MID    C27 H31 N5 O4 S1

RESIDUE   MIG     31
CONECT      OAA    2 CAF HOAA
CONECT      OAB    2 CAG HOAB
CONECT      OAC    2 CAJ HOAC
CONECT      OAD    2 CAK HOAD
CONECT      OAE    2 CAL HOAE
CONECT      CAF    4 OAA  CAH  HAF HAFA
CONECT      CAG    4 OAB  CAM  HAG HAGA
CONECT      CAH    4 CAF  NAN  HAH HAHA
CONECT      CAI    4 CAJ  NAN  HAI HAIA
CONECT      CAJ    4 OAC  CAI  CAK  HAJ
CONECT      CAK    4 OAD  CAJ  CAL  HAK
CONECT      CAL    4 OAE  CAK  CAM  HAL
CONECT      CAM    4 CAG  CAL  NAN  HAM
CONECT      NAN    3 CAH  CAI  CAM
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    MIG             31
HETNAM     MIG (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piper
HETNAM   2 MIG idine-3,4,5-triol
FORMUL      MIG    C8 H17 N1 O5

RESIDUE   MIH     52
CONECT      CAA    3 CAB  CAF  FAG
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  FAH
CONECT      CAF    3 CAA  CAE  HAF
CONECT      FAG    1 CAA
CONECT      FAH    1 CAE
CONECT      CAI    3 CAD  CAJ  CAN
CONECT      CAJ    3 CAI  CAK  CAO
CONECT      CAK    3 CAJ  NAL  CAR
CONECT      NAL    2 CAK  CAM
CONECT      CAM    3 NAL  CAN  CBB
CONECT      CAN    3 CAI  CAM  HAN
CONECT      CAO    3 CAJ  CAP  HAO
CONECT      CAP    3 CAO  NAQ  HAP
CONECT      NAQ    3 CAP  CAR  OBA
CONECT      CAR    3 CAK  NAQ  CAS
CONECT      CAS    3 CAR  CAT  CAX
CONECT      CAT    3 CAS  CAU CLAZ
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW CLAY
CONECT     CLAY    1 CAX
CONECT     CLAZ    1 CAT
CONECT      OBA    1 NAQ
CONECT      CBB    4 CAM  CBC  CBG  HBB
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  NBE  HBD HBDA
CONECT      NBE    3 CBD  CBF HNBE
CONECT      CBF    4 NBE  CBG  HBF HBFA
CONECT      CBG    4 CBB  CBF  HBG HBGA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HNBE    1 NBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
END   
HET    MIH             52
HETNAM     MIH 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-2-piperid
HETNAM   2 MIH in-4-yl-1,7-naphthyridine 7-oxide
FORMUL      MIH    C25 H19 Cl2 F2 N3 O1

RESIDUE   MII     46
CONECT      C      3 O    CA   NAX
CONECT      N      3 CA   CAQ  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SAO  NAX  HB
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      CAB    4 OAN  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAD    4 CAY  HAD HADA HADB
CONECT      OAE    1 CAP
CONECT      OAF    1 CAQ
CONECT      OAH    2 CAP HOAH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAS  HAJ
CONECT      CAK    3 CAI  CAT  HAK
CONECT      OAM    2 CAA  CAS
CONECT      OAN    2 CAB  CAT
CONECT      SAO    2 CB   CAY
CONECT      CAP    3 OAE  OAH  CAW
CONECT      CAQ    3 N    OAF  CAU
CONECT      CAS    3 CAJ  OAM  CAU
CONECT      CAT    3 CAK  OAN  CAU
CONECT      CAU    3 CAQ  CAS  CAT
CONECT      CAW    4 CAP  NAX  CAY  HAW
CONECT      NAX    3 C    CB   CAW
CONECT      CAY    4 CAC  CAD  SAO  CAW
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
END   
HET    MII             46
HETNAM     MII methicillin
FORMUL      MII    C17 H20 N2 O6 S1

RESIDUE   MIK     36
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     2 CE   CI1
CONECT      CI1    3 NZ   CI2  NI1
CONECT      CI2    3 CI1  CI3  CI6
CONECT      NI1    3 CI1  HI1  HN1
CONECT      CI3    3 CI2  CI4  HI3
CONECT      CI4    3 CI3  NI2  HI4
CONECT      NI2    2 CI4  CI5
CONECT      CI5    3 NI2  CI6  HI5
CONECT      CI6    3 CI2  CI5  HI6
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT      HI1    1 NI1
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI6    1 CI6
CONECT      HXT    1 OXT
CONECT      HN1    1 NI1
END   
HET    MIK             36
HETNAM     MIK METHYL ISONICOTINIMIDATE LYSINE
FORMUL      MIK    C12 H18 N4 O2

RESIDUE   MIL     25
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C2A  N3
CONECT      C4     3 C5   O4   N3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C1   C5   H6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5A    2 C5   N5A
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N4'  H3'
CONECT      C5'    3 C6'  N4'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O4     1 C4
CONECT      N3     3 C2   C4   HN3
CONECT      N5A    1 C5A
CONECT      N4'    2 C3'  C5'
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN3    1 N3
END   
HET    MIL             25
HETNAM     MIL MILRINONE
FORMUL      MIL    C12 H9 N3 O1

RESIDUE   MIM     95
CONECT      CIB    4 CBB HIB1 HIB2 HIB3
CONECT      NGB    2 CBB  CDB
CONECT      CBB    3 CIB  NGB  NAB
CONECT      NAB    3 CBB  CEB  C9B
CONECT      CEB    3 NAB  CDB  HEB
CONECT      CDB    3 NGB  CEB  HDB
CONECT      C9B    4 NAB  C8B H9B1 H9B2
CONECT      C8B    4 C9B  C7B H8B1 H8B2
CONECT      C7B    4 C8B  C6B H7B1 H7B2
CONECT      C6B    4 C7B  C3B H6B1 H6B2
CONECT      C3B    3 C6B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 C2B  C0B  H1B
CONECT      C0B    3 C1B  C5B  CAB
CONECT      C5B    3 C0B  C4B  H5B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      CAB    4 C0B  CB  HAB1 HAB2
CONECT      CB     3 CAB  OB   NS
CONECT      OB     1 CB
CONECT      NS     3 CB   CAS  HNS
CONECT      CAS    4 NS   CS   CBS  HAS
CONECT      CS     3 CAS  OS   NK
CONECT      OS     1 CS
CONECT      CBS    4 CAS  OGS HBS1 HBS2
CONECT      OGS    2 CBS HOGS
CONECT      NK     3 CS   CAK  HNK
CONECT      CAK    4 NK   CK   CBK  HAK
CONECT      CK     3 CAK  OK   NY
CONECT      OK     1 CK
CONECT      CBK    4 CAK  CGK HBK1 HBK2
CONECT      CGK    4 CBK  CDK HGK1 HGK2
CONECT      CDK    4 CGK  CEK HDK1 HDK2
CONECT      CEK    4 CDK  NZK HEK1 HEK2
CONECT      NZK    3 CEK HNZ1 HNZ2
CONECT      NY     3 CK   CAY  HNY
CONECT      CAY    4 NY   CBY HAY1 HAY2
CONECT      CBY    4 CAY  CGY HBY1 HBY2
CONECT      CGY    4 CBY  CKY  CDY  HGY
CONECT      CKY    4 CGY  CHY HKY1 HKY2
CONECT      CHY    4 CKY  CZY HHY1 HHY2
CONECT      CZY    4 CHY  CEY HZY1 HZY2
CONECT      CEY    4 CZY  CDY HEY1 HEY2
CONECT      CDY    4 CGY  CEY HDY1 HDY2
CONECT     HIB1    1 CIB
CONECT     HIB2    1 CIB
CONECT     HIB3    1 CIB
CONECT      HEB    1 CEB
CONECT      HDB    1 CDB
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HNS    1 NS
CONECT      HAS    1 CAS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HOGS    1 OGS
CONECT      HNK    1 NK
CONECT      HAK    1 CAK
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HGK1    1 CGK
CONECT     HGK2    1 CGK
CONECT     HDK1    1 CDK
CONECT     HDK2    1 CDK
CONECT     HEK1    1 CEK
CONECT     HEK2    1 CEK
CONECT     HNZ1    1 NZK
CONECT     HNZ2    1 NZK
CONECT      HNY    1 NY
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT      HGY    1 CGY
CONECT     HKY1    1 CKY
CONECT     HKY2    1 CKY
CONECT     HHY1    1 CHY
CONECT     HHY2    1 CHY
CONECT     HZY1    1 CZY
CONECT     HZY2    1 CZY
CONECT     HEY1    1 CEY
CONECT     HEY2    1 CEY
CONECT     HDY1    1 CDY
CONECT     HDY2    1 CDY
END   
HET    MIM             95
HETNAM     MIM [CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL-BUTYL]PH
HETNAM   2 MIM ENYL]ACETYL]-SERYL]-LYSINYL]-AMINE
FORMUL      MIM    C33 H52 N6 O4

RESIDUE   MIN     62
CONECT      N13    3 C15  C14  HN3
CONECT      C15    4 N13  C13  C16  H15
CONECT      C13    3 C15  O13  N9
CONECT      O13    1 C13
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C22    3 C17  C21  H22
CONECT      C19    3 C18  C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      C14    4 N13 H141 H142 H143
CONECT      N9     3 C13  C9   C12
CONECT      C9     4 N9   C8   C10  H9
CONECT      C8     3 C9   O8   N7
CONECT      O8     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N9   C11 H121 H122
CONECT      N7     3 C8   C7   HN7
CONECT      C7     4 N7   C4   H71  H72
CONECT      C4     4 C7   C5   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     4 C6   C2   N1   H1
CONECT      C2     4 C1   C3  H21A H22A
CONECT      C3     4 C4   C2   H31  H32
CONECT      N1     3 C1  HN11 HN12
CONECT      HN3    1 N13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN7    1 N7
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    MIN             62
HETNAM     MIN METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE
FORMUL      MIN    C22 H34 N4 O2

RESIDUE   MIO     13
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      NAB    3 CAG HNAB HNAA
CONECT      CAC    3 CAF  CAG  HAC
CONECT      NAD    2 OAE  CAF
CONECT      OAE    2 NAD  CAG
CONECT      CAF    3 CAA  CAC  NAD
CONECT      CAG    3 NAB  CAC  OAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAC    1 CAC
END   
HET    MIO             13
HETNAM     MIO 3-methyl-1,2-oxazol-5-amine
FORMUL      MIO    C4 H6 N2 O1

RESIDUE   MIP     17
CONECT      P      4 OA1  O3   O2B  OA2
CONECT      OA1    2 P    HOA
CONECT      O3     1 P
CONECT      O2B    2 P    C2B
CONECT      C2B    4 O2B  C1B  C3B  H2B
CONECT      C1B    4 C2B H1B1 H1B2 H1B3
CONECT      C3B    4 C2B H3B1 H3B2 H3B3
xxCONECT      HOA    1 OA1
CONECT      H2B    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT      OA2    2 P   HOA2
xxCONECT     HOA2    1 OA2
END   
HET    MIP             17
HETNAM     MIP MONOISOPROPYL ESTER PHOSPHONIC ACID
FORMUL      MIP    C3 H9 O4 P1

RESIDUE   MIR     25
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   P
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   H1   H1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
xxCONECT     HO1P    1 O1P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT     HOXT    1 OXT
END   
HET    MIR             25
HETSYN     MIR O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine
HETNAM     MIR Monoethylphosphorylserine
FORMUL      MIR    C5 H12 N1 O6 P1

RESIDUE   MIS     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 P    C1
CONECT      C1     4 O3P  C2   C3   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 C1   H31  H32  H33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
xxCONECT     HOP1    1 O1P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HXT    1 OXT
END   
HET    MIS             28
HETNAM     MIS MONOISOPROPYLPHOSPHORYLSERINE
FORMUL      MIS    C6 H14 N1 O6 P1

RESIDUE   MIT     72
CONECT      S      4 O1   O2   C8   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     4 C2   N    H1   H1A
CONECT      C2     4 C1   C3   C10  H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2   H10 H10A H10B
CONECT      N      3 C1   C9   HN
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N2     3 C    C11  C51
CONECT      C11    4 N2   C21  C61  H11
CONECT      C21    4 C11  C31  H21  H22
CONECT      C31    4 C21  C41  C71  H31
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 N2   C41  H51  H52
CONECT      C61    3 C11  O11  O21
CONECT      O11    1 C61
CONECT      O21    2 C61 HO21
CONECT      C71    4 C31  H71  H72  H73
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT     HO21    1 O21
CONECT      H71    1 C71
CONECT      H72    1 C71
CONECT      H73    1 C71
END   
HET    MIT             72
HETSYN     MIT R-argatroban; MQPA, MD-805; MITSUBISHI INHIBITOR
HETNAM     MIT amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl
HETNAM   2 MIT ]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]su
HETNAM   3 MIT lfonyl}amino)-5-oxopentyl]amino}methaniminium
FORMUL      MIT    C23 H37 N6 O5 S1 1+

RESIDUE   MIU     66
CONECT      C1     3 S11  C2   C10
CONECT      S11    4 C1   O24  O25  N12
CONECT      O24    1 S11
CONECT      O25    1 S11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   F61  F1   F6
CONECT      F61    1 C6
CONECT      F1     1 C6
CONECT      F6     1 C6
CONECT      C10    3 C1   C5   H10
CONECT      N12    3 S11  C13  H12
CONECT      C13    4 N12  C14  C16  H13
CONECT      C14    3 C13  O15  N26
CONECT      O15    1 C14
CONECT      C16    4 C13  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N22  N21
CONECT      N22    3 C20 H221 H222
CONECT      N21    3 C20 H211 H212
CONECT      N26    3 C14  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  N29 H281 H282
CONECT      N29    3 C28  C30  C32
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      C32    4 N29  C33 H321 H322
CONECT      C33    4 C32  C8  H331 H332
CONECT      C8     4 C33  N9  H8C1 H8C2
CONECT      N9     3 C8  H9N1 H9N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
END   
HET    MIU             66
HETSYN     MIU L-ARGININE TEMPLATE INHIBITOR CS107
HETNAM     MIU N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4
HETNAM   2 MIU -[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BEN
HETNAM   3 MIU ZENESULFONAMIDE
FORMUL      MIU    C20 H32 F3 N7 O3 S1

RESIDUE   MIV    110
CONECT      O5     1 C24
CONECT      C24    3 O5   C23  O6
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    4 C22  C21  C11  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C11    4 C20  O2   C9   H11
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   O4   C13  H12
CONECT      O4     2 C12  C18
CONECT      C18    4 O4   C19  C17  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C17    4 C18  C14 H171 H172
CONECT      C14    4 C17  N    C13  H14
CONECT      N      3 C14  C16  C15
CONECT      C16    4 N   H161 H162 H163
CONECT      C15    4 N   H151 H152 H153
CONECT      C13    4 C12  C14  O3   H13
CONECT      O3     2 C13  H3
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   C6  H81C H82C
CONECT      C6     4 C8   C7   C5   H6
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C5     3 C6   O1   C4
CONECT      O1     1 C5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C28  H1
CONECT      O6     2 C24  C25
CONECT      C25    4 O6   C26  C28  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 C1   C25  C29  H28
CONECT      C29    4 C28  O7  H291 H292
CONECT      O7     2 C29  C30
CONECT      C30    4 O7   O11  C31  H30
CONECT      O11    2 C30  C36
CONECT      C36    4 O11  C37  C35  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C35    4 C36  O10  C33  H35
CONECT      O10    2 C35  H10
CONECT      C33    4 C35  O9   C31  H33
CONECT      O9     2 C33  C34
CONECT      C34    4 O9  H341 H342 H343
CONECT      C31    4 C30  C33  O8   H31
CONECT      O8     2 C31  C32
CONECT      C32    4 O8  H321 H322 H323
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H4     1 C4
CONECT      HA     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H35    1 C35
CONECT      H10    1 O10
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    MIV            110
HETNAM     MIV MYCINAMICIN IV
FORMUL      MIV    C37 H61 N1 O11

RESIDUE   MIX     60
CONECT      OAC    2 CAK  HAC
CONECT      CAK    4 OAC  CAM HAK1 HAK2
CONECT      CAM    4 CAK  NAS HAM1 HAM2
CONECT      NAS    3 CAM  CAO  HAS
CONECT      CAO    4 NAS  CAQ HAO1 HAO2
CONECT      CAQ    4 CAO  NAU HAQ1 HAQ2
CONECT      NAU    3 CAQ  CAY  HAU
CONECT      CAY    3 NAU  CAI  CBE
CONECT      CAI    3 CAY  CAJ  HAI
CONECT      CAJ    3 CAI  CAZ  HAJ
CONECT      CBE    3 CAY  CBA  CBF
CONECT      CBA    3 CBE  OAA  CBC
CONECT      OAA    1 CBA
CONECT      CBC    3 CBA  CAW  CBD
CONECT      CAW    3 CBC  OAE  CAG
CONECT      OAE    2 CAW  HAE
CONECT      CAG    3 CAW  CAH  HAG
CONECT      CAH    3 CAG  CAX  HAH
CONECT      CAX    3 CAH  OAF  CBD
CONECT      OAF    2 CAX  HAF
CONECT      CBD    3 CBC  CAX  CBB
CONECT      CBB    3 CBD  OAB  CBF
CONECT      OAB    1 CBB
CONECT      CBF    3 CBE  CBB  CAZ
CONECT      CAZ    3 CAJ  CBF  NAV
CONECT      NAV    3 CAZ  CAR  HAV
CONECT      CAR    4 NAV  CAP HAR1 HAR2
CONECT      CAP    4 CAR  NAT HAP1 HAP2
CONECT      NAT    3 CAP  CAN  HAT
CONECT      CAN    4 NAT  CAL HAN1 HAN2
CONECT      CAL    4 CAN  OAD HAL1 HAL2
CONECT      OAD    2 CAL  HAD
CONECT      HAC    1 OAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAS    1 NAS
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAU    1 NAU
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 OAF
CONECT      HAV    1 NAV
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAT    1 NAT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAD    1 OAD
END   
HET    MIX             60
HETSYN     MIX MITOXANTRONE, 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL
HETSYN   2 MIX )AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
HETNAM     MIX 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}A
HETNAM   2 MIX MINO)-9,10-ANTHRACENEDIONE
FORMUL      MIX    C22 H28 N4 O6

RESIDUE   MIY     60
CONECT      O8     1 C21
CONECT      C21    3 O8   N2   C2
CONECT      N2     3 C21 HN21 HN22
CONECT      C2     3 C21  C1   C3
CONECT      C1     3 C2   O1   C18
CONECT      O1     1 C1
CONECT      C3     3 C2   O2   C4
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   N1   C5   H4
CONECT      N1     3 C4   C20  C19
CONECT      C20    4 N1  H201 H202 H203
CONECT      C19    4 N1  H191 H192 H193
CONECT      C5     4 C4   C18  C6   H5
CONECT      C18    4 C1   C5   O7   C17
CONECT      O7     2 C18  HO7
CONECT      C17    3 C18  O6   C16
CONECT      O6     2 C17  HO6
CONECT      C16    3 C17  C7   C15
CONECT      C7     4 C16  C6   C8   H7
CONECT      C6     4 C5   C7   H61  H62
CONECT      C15    3 C16  O5   C14
CONECT      O5     1 C15
CONECT      C14    3 C15  C9   C13
CONECT      C9     3 C14  C8   C10
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    3 C14  O4   C12
CONECT      O4     2 C13  HO4
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  N7
CONECT      N7     3 C10  CN7  C71
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C71    4 N7  H711 H712 H713
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      HO7    1 O7
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
END   
HET    MIY             60
HETSYN     MIY MINOCYCLINE
HETNAM     MIY (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TE
HETNAM   2 MIY TRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTET
HETNAM   3 MIY RACENE-2-CARBOXAMIDE
FORMUL      MIY    C23 H27 N3 O7

RESIDUE   MIZ     34
CONECT      CAA    4 CAE  HAA HAAA HAAB
CONECT      CAE    3 CAA  CAD  NAH
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  CAF
CONECT      CAB    4 CAC  HAB HABA HABB
CONECT      CAF    3 CAC  CAG  HAF
CONECT      CAG    3 CAF  CAN  NAH
CONECT      CAN    4 CAG  HAN HANA HANB
CONECT      NAH    3 CAE  CAG  CAI
CONECT      CAI    4 NAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  CAO  NAL
CONECT      CAO    3 CAK  NAP  HAO
CONECT      NAP    3 CAO  CAM HNAP
CONECT      CAM    3 NAP  NAL  HAM
CONECT      NAL    2 CAK  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAM    1 CAM
END   
HET    MIZ             34
HETNAM     MIZ 1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium
FORMUL      MIZ    C13 H18 N3 1+

RESIDUE   MJ5     27
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      OAB    2 CAM HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 CAE  CAN  HAG
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAI    3 CAH  CAO  HAI
CONECT      CAJ    3 CAL  CAM  HAJ
CONECT      OAK    2 CAN  CAO
CONECT      CAL    3 CAA  CAH  CAJ
CONECT      CAM    3 OAB  CAJ  CAO
CONECT      CAN    3 CAF  CAG  OAK
CONECT      CAO    3 CAI  OAK  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    MJ5             27
HETNAM     MJ5 5-methyl-2-phenoxyphenol
FORMUL      MJ5    C13 H12 O2

RESIDUE   MJA     54
CONECT      O16    1 C15
CONECT      C15    3 O16  O15  C14
CONECT      O15    2 C15  H30
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11 HO11
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C1   H9   H9A
CONECT      C1     4 C9   C8A  C2   H1
CONECT      C8A    4 C1   C4A  C8   H8A
CONECT      C2     4 C1   C2M  C3   H2
CONECT      C2M    4 C2   H2M H2MA H2MB
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C8A  C4   C5
CONECT      C5     3 C4A  C6   H5
CONECT      C6     4 C5   C6M  C7   H6
CONECT      C6M    4 C6   H6M H6MA H6MB
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C8A  C7   O8   H8
CONECT      O8     2 C8   HO8
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H8A    1 C8A
CONECT      H2     1 C2
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6M    1 C6M
CONECT     H6MA    1 C6M
CONECT     H6MB    1 C6M
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H30    1 O15
END   
HET    MJA             54
HETSYN     MJA Monacolin J acid
HETNAM     MJA (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,
HETNAM   2 MJA 6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptan
HETNAM   3 MJA oic acid
FORMUL      MJA    C19 H30 O5

RESIDUE   MJF     39
CONECT      O18    1 C8
CONECT      C8     3 O18  C2   C9
CONECT      C2     3 C8   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL7  C6
CONECT      CL7    1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11  C19  H10
CONECT      C11    4 C10  C15  C12  H11
CONECT      C15    3 C11  O17  O16
CONECT      O17    2 C15  H17
CONECT      O16    1 C15
CONECT      C12    3 C11  O14  O13
CONECT      O14    2 C12  H14
CONECT      O13    1 C12
CONECT      C19    3 C10  C24  C20
CONECT      C24    3 C19  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 O17
CONECT      H14    1 O14
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    MJF             39
HETNAM     MJF [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedi
HETNAM   2 MJF oic acid
FORMUL      MJF    C18 H15 Cl1 O5

RESIDUE   MJG     84
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S20
CONECT      C5     3 C4   C6   C42
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      C9     3 C2   N10  O11
CONECT      N10    3 C9   C12  C16
CONECT      O11    1 C9
CONECT      C12    4 N10  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 N10  C15  H16 H16A
CONECT      C17    3 N14  C18  O19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O19    1 C17
CONECT      S20    2 C4   C22
CONECT      C21    3 C22  N25  H21
CONECT      C22    3 S20  C21  S23
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  N25  N26
CONECT      N25    2 C21  C24
CONECT      N26    3 C24  C27 HN26
CONECT      C27    3 N26  C28  O34
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C35
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      O34    1 C27
CONECT      C35    4 C31  N36  H35 H35A
CONECT      N36    3 C35  C37 HN36
CONECT      C37    4 N36  C38  C43  H37
CONECT      C38    4 C37  C39  C40  C41
CONECT      C39    4 C38  H39 H39A H39B
CONECT      C40    4 C38  H40 H40A H40B
CONECT      C41    4 C38  H41 H41A H41B
CONECT      C42    4 C5   H42 H42A H42B
CONECT      C43    4 C37  H43 H43A H43B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H21    1 C21
CONECT     HN26    1 N26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    MJG             84
HETNAM     MJG N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2
HETNAM   2 MJG -methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2
HETNAM   3 MJG ,2-trimethylpropyl]amino}methyl)benzamide
FORMUL      MJG    C32 H41 N5 O4 S2

RESIDUE   MJI     76
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   P2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C31
CONECT      C31    4 O3   C32 H311 H312
CONECT      C32    4 C31  F31  F32  F33
CONECT      F31    1 C32
CONECT      F32    1 C32
CONECT      F33    1 C32
CONECT      P2     4 O2   O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    2 P2  HO21
CONECT      C2P    4 O23 H2P1 H2P2 H2P3
CONECT      O23    2 P2   C2P
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
xxCONECT     HO21    1 O22
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    MJI             76
HETSYN     MJI MJ33 INHIBITOR
HETNAM     MJI 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE MET
HETNAM   2 MJI HANE
FORMUL      MJI    C22 H44 F3 O6 P1

RESIDUE   MJQ     70
CONECT      CAW    3 CAX  CAM  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  CAO
CONECT      CAZ    4 CAY HAZ1 HAZ2 HAZ3
CONECT      CAO    3 CAY  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAW  CAN  CAL
CONECT      CAL    3 CAM  OAV  NAK
CONECT      OAV    1 CAL
CONECT      NAK    3 CAL  CAU  CAJ
CONECT      CAU    4 NAK  CBC HAU1 HAU2
CONECT      CBC    4 CAU  CBD HBC1 HBC2
CONECT      CBD    4 CBC  NBE HBD1 HBD2
CONECT      NBE    3 CBD HBE1 HBE2
CONECT      CAJ    4 NAK  CAB  CAI  HAJ
CONECT      CAB    4 CAJ  CAA  CAC  HAB
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAI    3 CAJ  OAH  CAT
CONECT      OAH    2 CAI  CAG
CONECT      CAG    3 OAH  CAF  CAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CLA  CAP
CONECT      CLA    1 CAE
CONECT      CAP    3 CAE  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAG  CAQ  CAS
CONECT      CAS    3 CAR  OBA  CAT
CONECT      OBA    1 CAS
CONECT      CAT    3 CAI  CAS  CBB
CONECT      CBB    4 CAT  CBG HBB1 HBB2
CONECT      CBG    3 CBB  CBF  CBH
CONECT      CBF    3 CBG  CBI  HBF
CONECT      CBI    3 CBF  CBJ  HBI
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBK    3 CBJ  CBH  HBK
CONECT      CBH    3 CBG  CBK  HBH
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAZ3    1 CAZ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAJ    1 CAJ
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT      HAB    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HBF    1 CBF
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
END   
HET    MJQ             70
HETNAM     MJQ N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylide
HETNAM   2 MJQ ne-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-met
HETNAM   3 MJQ hyl-benzamide
FORMUL      MJQ    C31 H33 Cl1 N2 O3

RESIDUE   MJS     29
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   B    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     4 CE   HNZ HNZA HNZB
CONECT      B      3 CA   O    O2
CONECT      O      2 B    HO
CONECT      HN     1 N
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
CONECT     HNZB    1 NZ
CONECT      HO     1 O
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      O2     2 B    C
CONECT      C      4 O2   H    HC   HF
CONECT      H      1 C
CONECT      HC     1 C
CONECT      HF     1 C
END   
HET    MJS             29
HETNAM     MJS (5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminiu
HETNAM   2 MJS m
FORMUL      MJS    C6 H18 B1 N2 O2 1+

RESIDUE   MJZ     66
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5C
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O'P    1 C6'
CONECT      O'Q    2 C6' HO'Q
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    3 C3' HN3' HN3A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PA   C5C
CONECT      C6'    3 O'P  O'Q  C5'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO'Q    1 O'Q
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H1C    1 C1C
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3'    1 C3'
CONECT     HN3'    1 N3'
CONECT     HN3A    1 N3'
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4C    1 C4C
CONECT      H5'    1 C5'
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      HN3    1 N3
END   
HET    MJZ             66
HETNAM     MJZ (2S,3S,4R,5R,6R)-5-(acetylamino)-4-amino-6-{[(R)-{[(R)-
HETNAM   2 MJZ {[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)
HETNAM   3 MJZ -yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy
HETNAM   4 MJZ )phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxytetra
HETNAM   5 MJZ hydro-2H-pyran-2-carboxylic acid
FORMUL      MJZ    C17 H26 N4 O17 P2

RESIDUE   MK0    125
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PBV
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAC    4 CBM  HAC HACA HACB
CONECT      CAD    4 CBN  HAD HADA HADB
CONECT      CAE    4 CBO  HAE HAEA HAEB
CONECT      CAF    4 CBP  HAF HAFA HAFB
CONECT      OAG    2 PBV  H77
CONECT      OAL    1 PBV
CONECT      CAM    4 CAA  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAY  HAQ HAQA
CONECT      CAR    4 CAX  CAZ  HAR HARA
CONECT      CAS    4 CBA  CBC  HAS HASA
CONECT      CAT    4 CBB  CBD  HAT HATA
CONECT      CAU    4 CBE  CBG  HAU HAUA
CONECT      CAV    4 CBF  CBH  HAV HAVA
CONECT      CAX    4 CAR  OBI  HAX HAXA
CONECT      CAY    4 CAQ  CBL  HAY HAYA
CONECT      CAZ    4 CAR  CBM  HAZ HAZA
CONECT      CBA    4 CAS  CBL  HBA HBAA
CONECT      CBB    4 CAT  CBM  HBB HBBA
CONECT      CBC    4 CAS  CBN  HBC HBCA
CONECT      CBD    4 CAT  CBO  HBD HBDA
CONECT      CBE    4 CAU  CBN  HBE HBEA
CONECT      CBF    4 CAV  CBO  HBF HBFA
CONECT      CBG    4 CAU  CBP  HBG HBGA
CONECT      CBH    4 CAV  CBP  HBH HBHA
CONECT      OBI    2 CAX  PBV
CONECT      CBL    4 CAB  CAY  CBA  HBL
CONECT      CBM    4 CAC  CAZ  CBB  HBM
CONECT      CBN    4 CAD  CBC  CBE  HBN
CONECT      CBO    4 CAE  CBD  CBF  HBO
CONECT      CBP    4 CAF  CBG  CBH  HBP
CONECT      PBV    4 O1   OAG  OAL  OBI
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
xxCONECT      H77    1 OAG
END   
HET    MK0            125
HETNAM     MK0 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamet
HETNAM   2 MK0 hylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
FORMUL      MK0    C38 H77 O9 P1

RESIDUE   MK1     92
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  N5   H33
CONECT      N5     2 C33  C34
CONECT      C34    3 N5   C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    MK1             92
HETSYN     MK1 INDINAVIR
HETNAM     MK1 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM
HETNAM   2 MK1 INOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY
HETNAM   3 MK1 -2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      MK1    C36 H47 N5 O4

RESIDUE   MK2     40
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C12  H4
CONECT      C5     3 C6   C13  H5
CONECT      C6     3 C5   N22  H6
CONECT      C7     3 C11  C17  H7
CONECT      C8     3 C14  C15  H8
CONECT      C9     3 C14  C16  H9
CONECT      C10    3 C15  N23  H10
CONECT      C11    3 C3   C7   C12
CONECT      C12    3 C4   C11  O26
CONECT      C13    3 C5   N24  N25
CONECT      C14    3 C8   C9   N25
CONECT      C15    3 C8   C10  C18
CONECT      C16    3 C9   C17  C18
CONECT      C17    3 C7   C16  O26
CONECT      C18    3 C15  C16  N21
CONECT      C19    3 N20  N22  N24
CONECT      N20    3 C19 HN20 HN2A
CONECT      N21    3 C18  N23 HN21
CONECT      N22    2 C6   C19
CONECT      N23    2 C10  N21
CONECT      N24    2 C13  C19
CONECT      N25    3 C13  C14 HN25
CONECT      O26    2 C12  C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT     HN25    1 N25
CONECT     HN21    1 N21
END   
HET    MK2             40
HETSYN     MK2 N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,
HETSYN   2 MK2 4-diamine
HETNAM     MK2 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-
HETNAM   2 MK2 2,4-diamine
FORMUL      MK2    C19 H14 N6 O1

RESIDUE   MK3     43
CONECT      C1     3 N1   N2   N3
CONECT      N1     2 C1   C4
CONECT      O1     2 C8   HO1
CONECT      S1     2 C15  C18
CONECT      C2     3 N2   C3   H2
CONECT      N2     2 C1   C2
CONECT      O2     1 C19
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 N1   C3   N4
CONECT      N4     3 C4   C5   HN4
CONECT      C5     3 N4   C6   C10
CONECT      N5     2 C19  C20
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C7   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 S1   C14  C16
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S1   C17  C19
CONECT      C19    3 O2   N5   C18
CONECT      C20    3 N5   H20 H20A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    MK3             43
HETSYN     MK3 6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-me
HETSYN   2 MK3 thylbenzo[b]thiophene-2-carboxamide
HETNAM     MK3 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-
HETNAM   2 MK3 methylidene-1-benzothiophene-2-carboxamide
FORMUL      MK3    C20 H15 N5 O2 S1

RESIDUE   MK5     77
CONECT      C1     4 O1   H1   H2   H3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C7   C3
CONECT      C7     3 C2   C6   H4
CONECT      C6     3 C7   C5   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C6   C4   S8
CONECT      S8     4 C5   O9   O10  N11
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    4 C12  C14  C15  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C15    4 C13  C18  H14  H15
CONECT      C18    4 C15  H16  H17  H18
CONECT      C16    4 N11  C17  H19  H20
CONECT      C17    4 C16  O18  C19  H21
CONECT      O18    2 C17  H22
CONECT      C19    4 C17  C32  N20  H23
CONECT      C32    4 C19  C38  H24  H25
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H26
CONECT      C34    3 C33  C35  H27
CONECT      C35    3 C34  C36  H28
CONECT      C36    3 C35  C37  H29
CONECT      C37    3 C38  C36  H30
CONECT      N20    3 C19  C21  H31
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C23
CONECT      C23    4 O23  C24  H32  H33
CONECT      C24    4 C23  N25  H34  H35
CONECT      N25    3 C24  C26  H36
CONECT      C26    3 N25  O27  C28
CONECT      O27    1 C26
CONECT      C28    4 C26  CL2  CL1  H37
CONECT      CL2    1 C28
CONECT      CL1    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C7
CONECT      H5     1 C6
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 O18
CONECT      H23    1 C19
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C35
CONECT      H29    1 C36
CONECT      H30    1 C37
CONECT      H31    1 N20
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C24
CONECT      H35    1 C24
CONECT      H36    1 N25
CONECT      H37    1 C28
END   
HET    MK5             77
HETNAM     MK5 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(
HETNAM   2 MK5 4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-p
HETNAM   3 MK5 henylbutan-2-yl]carbamate
FORMUL      MK5    C27 H37 Cl2 N3 O7 S1

RESIDUE   MK8     25
CONECT      C      3 O    CA   O2
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   CB1
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CB1    4 CA   HB1 HB1A HB1B
CONECT      O2     2 C    H15
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT     HB1B    1 CB1
CONECT      H15    1 O2
END   
HET    MK8             25
HETNAM     MK8 2-methyl-L-norleucine
FORMUL      MK8    C7 H15 N1 O2

RESIDUE   MKC     44
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N8   C12  C13
CONECT      N8     3 C7   C9   C17
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C7   C11  C14
CONECT      C13    4 C1   C7  H131 H132
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 N8   O17 H171 H172
CONECT      O17    2 C17  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    MKC             44
HETNAM     MKC 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      MKC    C17 H22 N2 O3

RESIDUE   MKE     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C   HMK1 HMK2 HMK3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT     HMK3    1 CMK
END   
HET    MKE             21
HETSYN     MKE METHYLKETONE GLUTAMATE
HETNAM     MKE (4S)-4-AMINO-5-OXOHEXANOIC ACID
FORMUL      MKE    C6 H11 N1 O3

RESIDUE   MKH     60
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C7
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   O8
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     1 C4
CONECT      C9     4 N5   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  S12  H11 H11A
CONECT      S12    4 C11  N13  O18  O19
CONECT      N13    3 S12  C14  C17
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 N13  C16  C20  H17
CONECT      O18    1 S12
CONECT      O19    1 S12
CONECT      C20    4 C17  O21  C22  C28
CONECT      O21    2 C20 HO21
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C20  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    MKH             60
HETNAM     MKH 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}
HETNAM   2 MKH sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione
FORMUL      MKH    C24 H27 N3 O5 S1

RESIDUE   MKK     67
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N4
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C3   N1   C14
CONECT      N1     2 N4   C24
CONECT      C24    3 N1   C13  C29
CONECT      C13    4 C24  C14  C17  C7
CONECT      C14    4 N4   C13 H141 H142
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C29    3 C24  C9   O39
CONECT      C9     4 C29  H91  H92  H93
CONECT      O39    1 C29
CONECT      F40    1 C4
CONECT      C10    4 C1  H101 H102 H103
CONECT      C7     4 C13  C8   H71  H72
CONECT      C8     4 C7   C11  H81  H82
CONECT      C11    4 C8   N2  H111 H112
CONECT      N2     3 C11  C12  C15
CONECT      C12    4 N2   C18 H121 H122
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  N3  H161 H162
CONECT      C18    4 C12  N3  H181 H182
CONECT      N3     3 C16  C18  C25
CONECT      C25    3 N3   C26  O1
CONECT      C26    4 C25 H261 H262 H263
CONECT      O1     1 C25
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    MKK             67
HETNAM     MKK 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUOR
HETNAM   2 MKK O-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]
HETNAM   3 MKK ETHANONE
FORMUL      MKK    C27 H33 F1 N4 O2

RESIDUE   MKR     66
CONECT      C1     3 C2   C6   F1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 C3   N12  C15
CONECT      N12    2 N2   C8
CONECT      C8     3 N12  C14  C20
CONECT      C14    4 C8   C15  C18  C10
CONECT      C15    4 N2   C14  C7   H15
CONECT      C18    3 C14  C26  C30
CONECT      C20    3 C8   C9   O25
CONECT      C9     4 C20  H91  H92  H93
CONECT      O25    1 C20
CONECT      C26    3 C18  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C18  C29  H30
CONECT      O1     2 C4   C7
CONECT      F1     1 C1
CONECT      C7     4 C15  O1   H71  H72
CONECT      C10    4 C14  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N3  H121 H122
CONECT      N3     3 C12  C16  C17
CONECT      C16    4 N3   C19 H161 H162
CONECT      C17    4 N3   C21 H171 H172
CONECT      C19    4 C16  N1  H191 H192
CONECT      C21    4 C17  N1  H211 H212
CONECT      N1     3 C19  C21  C22
CONECT      C22    3 N1   C24  O2
CONECT      C24    4 C22 H241 H242 H243
CONECT      O2     1 C22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    MKR             66
HETNAM     MKR 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUO
HETNAM   2 MKR RO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXA
HETNAM   3 MKR ZIN-2-YL}ETHANONE
FORMUL      MKR    C27 H31 F1 N4 O3

RESIDUE   MKY     34
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O5   C6
CONECT      O5     1 C4
CONECT      C6     4 C4   N12  H6   H6A
CONECT      O7     2 C8   HO7
CONECT      C8     3 O7   C9   C20
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  C19
CONECT      N12    3 C6   C11  C13
CONECT      C13    3 N12  N14  S18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  N17
CONECT      N16    3 C15 HN16 HN1A
CONECT      N17    2 C15 HN17
CONECT      S18    2 C13  C19
CONECT      C19    3 C11  S18  C20
CONECT      C20    3 C8   C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HN17    1 N17
CONECT      H20    1 C20
END   
HET    MKY             34
HETNAM     MKY ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzot
HETNAM   2 MKY hiazol-3(2H)-yl]acetate
FORMUL      MKY    C12 H14 N4 O3 S1

RESIDUE   ML0     60
CONECT      O38    2 C36 HO38
CONECT      C36    3 O38  O37  C34
CONECT      O37    1 C36
CONECT      C34    4 C36  N35  C33  H34
CONECT      N35    3 C34 HN35 HN3A
CONECT      C33    4 C34  C30  H33 H33A
CONECT      C30    3 C33  C29  C31
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C27  H32
CONECT      C27    3 C28  C32  C22
CONECT      C22    3 C27  C21  N23
CONECT      C21    3 C22  C20  H21
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N26  N25
CONECT      N26    3 C24 HN26 HN2A
CONECT      N25    2 C24  C20
CONECT      C20    3 C21  N25  O16
CONECT      O16    2 C20  C14
CONECT      C14    4 O16  C15  C11  H14
CONECT      C15    4 C14  F19  F18  F17
CONECT      F19    1 C15
CONECT      F18    1 C15
CONECT      F17    1 C15
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C3
CONECT      C3     3 C8   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   F7   C6
CONECT      F7     1 C5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     HO38    1 O38
CONECT      H34    1 C34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H21    1 C21
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    ML0             60
HETSYN     ML0 (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-
HETSYN   2 ML0 4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid
HETNAM     ML0 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl
HETNAM   2 ML0 -4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine
FORMUL      ML0    C27 H22 F4 N4 O3

RESIDUE   ML1     33
CONECT      C1     4 C6   N1   H11 H12A
CONECT      C2     3 C7   N2   H2
CONECT      C3     4 O1   H31  H32  H33
CONECT      C4     3 C5   N1   O2
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C1   C7   H61  H62
CONECT      C8     3 C9   C13  C7
CONECT      C9     3 C8   C10  H9
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C8   C12  N2
CONECT      C7     3 C2   C6   C8
CONECT      C10    3 C9   C11  O1
CONECT      C11    3 C12  C10 H111
CONECT      N1     3 C1   C4   HN1
CONECT      N2     3 C2   C13  H16
CONECT      O1     2 C3   C10
CONECT      O2     1 C4
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT      HN1    1 N1
CONECT      H16    1 N2
END   
HET    ML1             33
HETSYN     ML1 Melatonin
HETNAM     ML1 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
FORMUL      ML1    C13 H16 N2 O2

RESIDUE   ML2     33
CONECT      C2     3 C12  I1   N3
CONECT      C4     3 C5   N3   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C9     4 O8   H91  H92  H93
CONECT      C12    3 C2   C13  C11
CONECT      C13    4 C12  C14 H131 H132
CONECT      N15    3 C16  C14  H15
CONECT      C16    3 N15  C18  O17
CONECT      C18    4 C16 H181 H182 H183
CONECT      I1     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C7     3 C6   O8   C10
CONECT      O8     2 C9   C7
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C4   C12  C10
CONECT      C14    4 C13  N15 H141 H142
CONECT      O17    1 C16
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H3     1 N3
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    ML2             33
HETNAM     ML2 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
FORMUL      ML2    C13 H15 I1 N2 O2

RESIDUE   ML3     32
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB   H17
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD   H18
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     4 CE   CM1  CM2  CM3
CONECT      CM1    4 NZ   HM1 HM1A HM1B
CONECT      CM2    4 NZ   HM2 HM2A HM2B
CONECT      CM3    4 NZ   HM3 HM3A HM3B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H19
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HM3    1 CM3
CONECT     HM3A    1 CM3
CONECT     HM3B    1 CM3
CONECT      H17    1 CB
CONECT      H18    1 CD
CONECT      H19    1 OXT
END   
HET    ML3             32
HETNAM     ML3 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimeth
HETNAM   2 ML3 ylethanaminium
FORMUL      ML3    C8 H19 N2 O2 S1 1+

RESIDUE   ML4     59
CONECT      O3     2 C2   HO3
CONECT      C2     3 O3   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   N5   C6   H4
CONECT      N5     3 C4   HN5 HN5A
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C13    3 C10  N18  C14
CONECT      N18    2 C13  C17
CONECT      C17    3 N18  C16  H17
CONECT      C16    3 C17  N15  N19
CONECT      N15    2 C16  C14
CONECT      C14    3 C13  N15  H14
CONECT      N19    3 C16  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  C27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      C27    3 C26  C32  C28
CONECT      C32    3 C27  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  C33
CONECT      C33    4 C28  H33 H33A H33B
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    ML4             59
HETSYN     ML4 (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-am
HETSYN   2 ML4 ino]-pyrazin-2-yl}-phenyl)-propionic acid
HETNAM     ML4 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-y
HETNAM   2 ML4 l)-L-phenylalanine
FORMUL      ML4    C27 H26 N4 O2

RESIDUE   ML5     50
CONECT      O4     2 P1   H1
CONECT      P1     4 O4   O2   O3   C16
CONECT      O2     2 P1   H2
CONECT      O3     1 P1
CONECT      C16    4 P1   C15  H3   H4
CONECT      C15    4 C16  C14  H5   H6
CONECT      C14    4 C15  N2   C13  H7
CONECT      N2     3 C14  H8   H9
CONECT      C13    3 C14  O1   N1
CONECT      O1     1 C13
CONECT      N1     3 C13  C5   H11
CONECT      C5     3 N1   C4   C6
CONECT      C4     3 C5   C3   H12
CONECT      C3     3 C4   C2   H13
CONECT      C2     3 C3   C1   H14
CONECT      C6     3 C5   C1   H15
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   C8   H16  H17
CONECT      C8     4 C7   C9   H18  H19
CONECT      C9     4 C8   C10  H20  H21
CONECT      C10    4 C9   C11  H22  H23
CONECT      C11    4 C10  C12  H24  H25
CONECT      C12    4 C11  H26  H27  H28
CONECT      H1     1 O4
CONECT      H2     1 O2
CONECT      H3     1 C16
CONECT      H4     1 C16
CONECT      H5     1 C15
CONECT      H6     1 C15
CONECT      H7     1 C14
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H11    1 N1
CONECT      H12    1 C4
CONECT      H13    1 C3
CONECT      H14    1 C2
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C8
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C10
CONECT      H23    1 C10
CONECT      H24    1 C11
CONECT      H25    1 C11
CONECT      H26    1 C12
CONECT      H27    1 C12
CONECT      H28    1 C12
END   
HET    ML5             50
HETNAM     ML5 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosp
HETNAM   2 ML5 honic acid
FORMUL      ML5    C16 H27 N2 O4 P1

RESIDUE   ML8     51
CONECT      C24    3 C25  C23  H24
CONECT      C25    3 C24  C14  H25
CONECT      C23    3 C24  C22  H23
CONECT      C21    3 C14  C22  H21
CONECT      C14    3 C25  C21  C10
CONECT      C1     3 C6   C2   C9
CONECT      C22    3 C23  C21  C26
CONECT      C6     3 C1   C13  N5
CONECT      C2     3 C1   N3   N7
CONECT      C4     3 N5   N3   N20
CONECT      C9     3 C1   C10  H9
CONECT      C10    3 C14  C9   C11
CONECT      C11    3 C10  N7   O12
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C15    4 C16  C8   H15 H15A
CONECT      C18    4 C17  C8   H18 H18A
CONECT      C8     4 C15  C18  N7   H8
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C19    4 N20  H19 H19A H231
CONECT      C26    4 C22  O27  H26 H26A
CONECT      N5     2 C6   C4
CONECT      N3     2 C2   C4
CONECT      N7     3 C2   C11  C8
CONECT      N20    3 C4   C19 H241
CONECT      O12    1 C11
CONECT      O27    2 C26 HO27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H9     1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO27    1 O27
CONECT     H231    1 C19
CONECT     H241    1 N20
END   
HET    ML8             51
HETNAM     ML8 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(m
HETNAM   2 ML8 ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
FORMUL      ML8    C21 H24 N4 O2

RESIDUE   ML9     58
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  C16  H15
CONECT      C18    3 C13  N17  H18
CONECT      C13    3 C14  C18  C9
CONECT      C5     3 C6   C4   C10
CONECT      C6     3 C5   C21  N1
CONECT      C4     3 C5   N3   N7
CONECT      C16    3 C15  N17  O19
CONECT      C2     3 N1   N3   N12
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C13  C10  C8
CONECT      C8     3 C9   N7   O11
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C27    4 C26  C22  H27 H27A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C22    4 C23  C27  N7   H22
CONECT      C25    4 C24  C26  O28  H25
CONECT      C21    4 C6   H21 H21A H21B
CONECT      C20    4 O19  H20 H20A H20B
CONECT      C30    4 C29  O31  H30 H30A
CONECT      C29    4 C30  O28  H29 H29A
CONECT      N17    2 C18  C16
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N7     3 C4   C8   C22
CONECT      N12    3 C2  HN12 HN1A
CONECT      O11    1 C8
CONECT      O31    2 C30 HO31
CONECT      O19    2 C16  C20
CONECT      O28    2 C25  C29
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H10    1 C10
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT     HO31    1 O31
END   
HET    ML9             58
HETNAM     ML9 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-me
HETNAM   2 ML9 thoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)
HETNAM   3 ML9 -one
FORMUL      ML9    C22 H27 N5 O4

RESIDUE   MLA     11
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     3 C2   O3A  O3B
CONECT      O3A    1 C3
CONECT      O3B    2 C3   H3B
CONECT      H1A    1 O1A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H3B    1 O3B
END   
HET    MLA             11
HETSYN     MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID; METAHNEDICARB
HETSYN   2 MLA OXYLIC ACID
HETNAM     MLA MALONIC ACID
FORMUL      MLA    C3 H4 O4

RESIDUE   MLB     45
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C6'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 O1   C5'  H6' H6'A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
END   
HET    MLB             45
HETSYN     MLB melibiose
HETNAM     MLB 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose
FORMUL      MLB    C12 H22 O11

RESIDUE   MLC     92
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    2 P3   H32
CONECT      O33    1 P3
CONECT      CM1    3 S    CM2  OM2
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM3    3 CM2  OM3  OM4
CONECT      OM2    1 CM1
CONECT      OM3    2 CM3  HO3
CONECT      OM4    1 CM3
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H32    1 O32
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HO3    1 OM3
END   
HET    MLC             92
HETNAM     MLC MALONYL-COENZYME A
FORMUL      MLC    C24 H38 N7 O19 P3 S1

RESIDUE   MLD    123
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    3 CAA  OAC  N2
CONECT      OAC    1 CAB
CONECT      N2     3 CAB  C2   HN2
CONECT      C2     4 N2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   CA4
CONECT      CA4    4 O1   CA5  CA3  HA4
CONECT      CA5    4 CA4  OA5  CA6  HA5
CONECT      OA5    2 CA5  CA1
CONECT      CA6    4 CA5  OA6 HA61 HA62
CONECT      OA6    2 CA6  CA1
CONECT      CA1    4 OA5  OA6  CA2  HA1
CONECT      CA2    4 CA1  NAD  CA3  HA2
CONECT      NAD    3 CA2  CAE HNAD
CONECT      CAE    3 NAD  CAF  OAG
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      OAG    1 CAE
CONECT      CA3    4 CA4  CA2  OAH  HA3
CONECT      OAH    2 CA3  CAI
CONECT      CAI    4 OAH  CAJ  CAL  HAI
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      CAL    3 CAI  OAM  N
CONECT      OAM    1 CAL
CONECT      N      3 CAL  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    NAN
CONECT      O      1 C
CONECT      NAN    3 C    CAO HNAN
CONECT      CAO    4 NAN  CAP  CBB  HAO
CONECT      CAP    3 CAO  OBA  OAQ
CONECT      OBA    2 CAP HOBA
CONECT      OAQ    1 CAP
CONECT      CBB    4 CAO  CBC HBB1 HBB2
CONECT      CBC    4 CBB  CBD HBC1 HBC2
CONECT      CBD    3 CBC  OBE  NBF
CONECT      OBE    1 CBD
CONECT      NBF    3 CBD  CBG HNBF
CONECT      CBG    4 NBF  CBH  CBP  HBG
CONECT      CBH    3 CBG  OBI  NBJ
CONECT      OBI    1 CBH
CONECT      NBJ    3 CBH  CBK HNBJ
CONECT      CBK    4 NBJ  CBL  CBM  HBK
CONECT      CBL    4 CBK HBL1 HBL2 HBL3
CONECT      CBM    3 CBK  OBO  OBN
CONECT      OBO    1 CBM
CONECT      OBN    2 CBM HOBN
CONECT      CBP    4 CBG  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    4 CBQ  CBS HBR1 HBR2
CONECT      CBS    4 CBR  CBT  NBW  HBS
CONECT      CBT    3 CBS  OBV  OBU
CONECT      OBV    1 CBT
CONECT      OBU    2 CBT HOBU
CONECT      NBW    3 CBS HBW1 HBW2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT     HNAD    1 NAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT      HA3    1 CA3
CONECT      HAI    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HOBA    1 OBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HNBF    1 NBF
CONECT      HBG    1 CBG
CONECT     HNBJ    1 NBJ
CONECT      HBK    1 CBK
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBL3    1 CBL
CONECT     HOBN    1 OBN
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT      HBS    1 CBS
CONECT     HOBU    1 OBU
CONECT     HBW1    1 NBW
CONECT     HBW2    1 NBW
END   
HET    MLD            123
HETSYN     MLD 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACE
HETSYN   2 MLD TAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BET
HETSYN   3 MLD A-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMIN
HETSYN   4 MLD OPIMELYL-D-ALANINE
HETNAM     MLD GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-M
HETNAM   2 MLD ESO-A2PM-D-ALA
FORMUL      MLD    C37 H59 N7 O20

RESIDUE   MLE     25
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    MLE             25
HETNAM     MLE N-METHYLLEUCINE
FORMUL      MLE    C7 H15 N1 O2

RESIDUE   MLG     32
CONECT      C06    3 C05  C01  H06
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05 CL08  C03
CONECT     CL08    1 C04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03 CL07  C01
CONECT     CL07    1 C02
CONECT      C01    3 C06  C02  O09
CONECT      O09    2 C01  C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C10    4 O09  C11 H101 H102
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C17  C14
CONECT      C17    4 N13 H171 H172 H173
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  H16
CONECT      H06    1 C06
CONECT      H05    1 C05
CONECT      H03    1 C03
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
END   
HET    MLG             32
HETSYN     MLG N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
HETNAM     MLG N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNY
HETNAM   2 MLG LAMINE
FORMUL      MLG    C13 H15 Cl2 N1 O1

RESIDUE   MLI      9
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     3 C1   O6   O7
CONECT      C3     3 C1   O8   O9
CONECT      O6     1 C2
CONECT      O7     1 C2
CONECT      O8     1 C3
CONECT      O9     1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
END   
HET    MLI              9
HETNAM     MLI MALONATE ION
FORMUL      MLI    C3 H2 O4 2-

RESIDUE   MLK     99
CONECT      O8     1 C8
CONECT      C8     3 O8   C9   N7
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    3 C10  O11  N7
CONECT      O11    1 C11
CONECT      N7     3 C8   C11  C6
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C13
CONECT      C13    3 C1   O13  O14
CONECT      O13    1 C13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C21  C17  C23
CONECT      C21    4 C16  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  O19  C18  H19
CONECT      O19    2 C19  C22
CONECT      C22    4 O19 H221 H222 H223
CONECT      C18    4 C19  C17  C26  C30
CONECT      C17    4 C16  C18  C28  H17
CONECT      C26    4 C18  N23  C27  H26
CONECT      N23    3 C26  C24  C23
CONECT      C24    4 N23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C23    4 C16  N23 H231 H232
CONECT      C30    4 C18  C33  C31  H30
CONECT      C33    4 C30  C34 H331 H332
CONECT      C34    4 C33  C35  C38  H34
CONECT      C35    4 C34  O35  C36  H35
CONECT      O35    2 C35  C37
CONECT      C37    4 O35 H371 H372 H373
CONECT      C36    4 C35  C32 H361 H362
CONECT      C31    4 C30  C38  C32  H31
CONECT      C38    4 C34  C31  O38  H38
CONECT      O38    2 C38  C39
CONECT      C39    4 O38 H391 H392 H393
CONECT      C32    4 C36  C31  O32  C27
CONECT      O32    2 C32  H32
CONECT      C27    4 C26  C32  O27  C28
CONECT      O27    2 C27  H27
CONECT      C28    4 C17  C27  O28  H28
CONECT      O28    2 C28  C29
CONECT      C29    4 O28 H291 H292 H293
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H17    1 C17
CONECT      H26    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H31    1 C31
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H32    1 O32
CONECT      H27    1 O27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    MLK             99
HETNAM     MLK METHYLLYCACONITINE
FORMUL      MLK    C37 H50 N2 O10

RESIDUE   MLL     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      C      3 CA   O    O9
CONECT      O      1 C
CONECT      O9     2 C    C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MLL             25
HETNAM     MLL METHYL L-LEUCINATE
FORMUL      MLL    C7 H15 N1 O2

RESIDUE   MLM     12
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   N6
CONECT      O3     1 C3
CONECT      N6     3 C3  H6N1 H6N2
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    MLM             12
HETNAM     MLM 3-AMINO-3-OXOPROPANOIC ACID
FORMUL      MLM    C3 H5 N1 O3

RESIDUE   MLN     58
CONECT      O3     2 P1  HOP3
CONECT      P1     4 O3   O1   O2   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   C5
CONECT      O4     2 P1  HOP4
CONECT      C5     4 O2   C6   C7  HC51
CONECT      C6     3 C5   O11  N12
CONECT      C7     4 C5   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      O11    1 C6
CONECT      N12    3 C6   C13 HN12
CONECT      C13    4 N12  C14  C18 HC13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  C17 HC15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    3 C13  N19  O20
CONECT      N19    3 C18  C21 HN19
CONECT      O20    1 C18
CONECT      C21    3 N19  C22  C26
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C21  C25 HC26
CONECT      N27    3 C24  O28  O29
CONECT      O28    1 N27
CONECT      O29    1 N27
xxCONECT     HOP3    1 O3
xxCONECT     HOP4    1 O4
CONECT     HC51    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HN12    1 N12
CONECT     HC13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HC15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HN19    1 N19
CONECT     HC22    1 C22
CONECT     HC23    1 C23
CONECT     HC25    1 C25
CONECT     HC26    1 C26
END   
HET    MLN             58
HETNAM     MLN (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE
FORMUL      MLN    C18 H28 N3 O8 P1

RESIDUE   MLO     38
CONECT      CAA    3 CAE  HAA HAAA
CONECT      CAB    3 CAF  HAB HABA
CONECT      OAC    2 CAO HOAC
CONECT      OAD    2 CAP HOAD
CONECT      CAE    3 CAA  CAM  HAE
CONECT      CAF    3 CAB  CAN  HAF
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    3 CAQ  CAS  HAK
CONECT      CAL    3 CAR  CAT  HAL
CONECT      CAM    4 CAE  CAQ  HAM HAMA
CONECT      CAN    4 CAF  CAR  HAN HANA
CONECT      CAO    3 OAC  CAG  CAS
CONECT      CAP    3 OAD  CAH  CAT
CONECT      CAQ    3 CAI  CAK  CAM
CONECT      CAR    3 CAJ  CAL  CAN
CONECT      CAS    3 CAK  CAO  CAT
CONECT      CAT    3 CAL  CAP  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
END   
HET    MLO             38
HETSYN     MLO magnolol
HETNAM     MLO 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
FORMUL      MLO    C18 H18 O2

RESIDUE   MLP     15
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C1   C2   N4   P5
CONECT      N4     3 C3  HN41 HN42
CONECT      P5     4 C3   O6   O7   O8
CONECT      O6     2 P5   HO6
CONECT      O7     1 P5
CONECT      O8     1 P5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT      HO6    1 O6
END   
HET    MLP             15
HETNAM     MLP 1-AMINOCYCLOPROPYLPHOSPHONATE
FORMUL      MLP    C3 H7 N1 O3 P1 1-

RESIDUE   MLR     66
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A HOA2
CONECT      O3A    2 C3A HOA3
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HOA6
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HOB2
CONECT      O3B    2 C3B HOB3
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HOB6
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O2C    2 C2C HOC2
CONECT      O3C    2 C3C HOC3
CONECT      O4C    2 C4C HOC4
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HOC6
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H1X    1 O1X
CONECT     HOA2    1 O2A
CONECT     HOA3    1 O3A
CONECT     HOA6    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
CONECT     HOB6    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC2    1 O2C
CONECT     HOC3    1 O3C
CONECT     HOC4    1 O4C
CONECT     HOC6    1 O6C
END   
HET    MLR             66
HETSYN     MLR AMYLOTRIOSE
HETNAM     MLR MALTOTRIOSE
FORMUL      MLR    C18 H32 O16

RESIDUE   MLT     15
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   H6
CONECT      C2     4 C1   O3   C3   H2
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   O5
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H6     1 O2
END   
HET    MLT             15
HETSYN     MLT (2R)-2-HYDROXYBUTANEDIOIC ACID; 2-HYDROXY-SUCCINIC ACID
HETNAM     MLT D-MALATE
FORMUL      MLT    C4 H6 O5

RESIDUE   MLU     25
CONECT      N      3 CN   CA   H
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
END   
HET    MLU             25
HETNAM     MLU N-methyl-D-leucine
FORMUL      MLU    C7 H15 N1 O2

RESIDUE   MLY     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ  HH11 HH12 HH13
CONECT      CH2    4 NZ  HH21 HH22 HH23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    MLY             30
HETNAM     MLY N-DIMETHYL-LYSINE
FORMUL      MLY    C8 H18 N2 O2

RESIDUE   MLZ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   CM   HZ
CONECT      CM     4 NZ  HCM1 HCM2 HCM3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
CONECT      HXT    1 OXT
END   
HET    MLZ             27
HETNAM     MLZ N-METHYL-LYSINE
FORMUL      MLZ    C7 H16 N2 O2

RESIDUE   MM0     62
CONECT      C1     3 C2   C3   C
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C15  H3
CONECT      C5     3 C6   C14  C9A
CONECT      C6     3 C5   C7   N1
CONECT      C8     3 C7   C4A  H8
CONECT      C9     3 C4A C10A  H9
CONECT      C10    3 C11 C10A  H10
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C8A  H13
CONECT      C4     3 C2   C16  H4
CONECT      C7     3 C6   C8   H7
CONECT      C11    3 C10  C12  C20
CONECT      N1     2 C6   C16
CONECT      C14    3 C5   C15  H14
CONECT      C15    3 C3   C14  C16
CONECT      N2     3 C17  C    HN2
CONECT      C16    3 C4   N1   C15
CONECT      C17    4 N2   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      N3     3 C20  C21  HN3
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C11  N3   H20 H20A
CONECT      C21    4 N3   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C      4 C1   N2   H    HA
CONECT      C4A    3 C8   C9   C9A
CONECT      C9A    3 C5   C4A  N
CONECT     C10A    3 C9   C10  C8A
CONECT      C8A    3 C13 C10A  N
CONECT      N      2 C9A  C8A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     H20A    1 C20
CONECT      HN3    1 N3
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     H21A    1 C21
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    MM0             62
HETNAM     MM0 N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethan
HETNAM   2 MM0 ediyl)dipropan-1-amine
FORMUL      MM0    C28 H30 N4

RESIDUE   MM1     39
CONECT      CU1    4 N4   N7   N11  N14
CONECT      C1     4 C2   N14 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 CU1  C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     4 CU1  C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    4 CU1  C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 CU1  C1   C13  H14
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
END   
HET    MM1             39
HETSYN     MM1 CU-CYCLAM
HETNAM     MM1 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)
FORMUL      MM1    C10 H24 Cu1 N4

RESIDUE   MM2     92
CONECT      CU1    4 N4   N7   N11  N14
CONECT      C1     4 C2   N14 H11A  H12
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     4 CU1  C3   C5   C28
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     4 CU1  C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    4 CU1  C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 CU1  C1   C13  H14
CONECT      CU2    4 N1   N2   N3   N5
CONECT      C4     4 C7   N5   H41  H42
CONECT      C7     4 C4   C11  H71  H72
CONECT      C11    4 C7   N1  H111 H112
CONECT      N1     4 CU2  C11  C14  C27
CONECT      C14    4 N1   C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     4 CU2  C15  C16  HN2
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N3  H181 H182
CONECT      N3     4 CU2  C18  C19  HN3
CONECT      C19    4 N3   C20 H191 H192
CONECT      C20    4 C19  N5  H201 H202
CONECT      N5     4 CU2  C4   C20  HN5
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 N1   C22 H271 H272
CONECT      C28    4 N4   C25 H281 H282
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN2    1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HN5    1 N5
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    MM2             92
HETSYN     MM2 CU-BICYCLAM
HETNAM     MM2 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA
HETNAM   2 MM2 -CYCLOTETRADECANE]CU(II)2
FORMUL      MM2    C28 H54 Cu2 N8

RESIDUE   MM3     46
CONECT      C1     3 C2   C6   S9
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      S9     4 C1   O10  O11  N12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      N12    3 S9   C13  C18
CONECT      C13    4 N12  C14  C   H131
CONECT      C14    4 C13  S15  C19  C20
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 N12  C17 H181 H182
CONECT      C19    4 C14 H191 H192 H193
CONECT      C20    4 C14 H201 H202 H203
CONECT      C      3 C13  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HNA    1 NA
CONECT      HOA    1 OA
END   
HET    MM3             46
HETNAM     MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-H
HETNAM   2 MM3 EXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
FORMUL      MM3    C15 H22 N2 O5 S2

RESIDUE   MM4      3
CONECT      MO     2 OM1  OM2
CONECT      OM1    1 MO
CONECT      OM2    1 MO
END   
HET    MM4              3
HETNAM     MM4 MOLYBDENUM (IV) OXIDE
FORMUL      MM4    Mo1 O2

RESIDUE   MM5     86
CONECT      C13    4 N14  C12 H131 H132
CONECT      N14    3 C13  C1   NI1
CONECT      C1     4 N14  C2   H11  H12
CONECT      NI1    4 N14  N11  N7   N4
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 NI1  C12  C10
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N7   H81  H82
CONECT      N7     3 NI1  C8   C6
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     4 NI1  C5   C3   C28
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT      C4     3 C7   C16  H4
CONECT      C7     3 C4   C11  H7
CONECT      C11    3 C7   C14  C28
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C4   C15  C17
CONECT      C17    4 C16  N1  H171 H172
CONECT      N1     4 C17  C18  C27  NI2
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C18  N2  H191 H192
CONECT      N2     3 C19  C20  NI2
CONECT      C20    4 N2   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N3  H221 H222
CONECT      N3     3 C22  C23  NI2
CONECT      C23    4 N3   C24 H231 H232
CONECT      C24    4 C23  N5  H241 H242
CONECT      N5     3 C24  C25  NI2
CONECT      C25    4 N5   C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 N1   C26 H271 H272
CONECT      NI2    4 N1   N2   N3   N5
CONECT      C28    4 N4   C11 H281 H282
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    MM5             86
HETSYN     MM5 NICKEL(II)XYLYLBICYCLAM
HETNAM     MM5 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA
HETNAM   2 MM5 CYCLOTETRADECANE]NI(II)
FORMUL      MM5    C28 H48 N8 Ni2

RESIDUE   MM6     35
CONECT      C13    4 N14  C12 H131 H132
CONECT      N14    3 C13  C1   NI1
CONECT      C1     4 N14  C2   H11  H12
CONECT      NI1    4 N14  N11  N7   N4
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 NI1  C12  C10
CONECT      C10    4 N11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   N7   H81  H82
CONECT      N7     3 NI1  C8   C6
CONECT      C6     4 N7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 NI1  C5   C3
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 C1   C3   H21  H22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    MM6             35
HETSYN     MM6 NICKEL(II)(CYCLAM)
HETNAM     MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)
FORMUL      MM6    C10 H20 N4 Ni1

RESIDUE   MM7     40
CONECT      P      4 OP2  OP3  O5'  OP1
CONECT      C1     3 C2   C6   C1'
CONECT      O1     2 C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O1   C5
CONECT      C7     4 C4   H17  H27  H37
CONECT      C8     4 O1   H18  H28  H38
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      OP2    2 P   HOP2
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      OP3    2 P   HOP3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H37    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H38    1 C8
CONECT      H1'    1 C1'
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HO3'    1 O3'
CONECT      OP1    1 P
END   
HET    MM7             40
HETNAM     MM7 (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5
HETNAM   2 MM7 -O-phosphono-D-erythro-pentitol
FORMUL      MM7    C13 H19 O7 P1

RESIDUE   MM9     69
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      N7     3 C8   C28  H7
CONECT      C8     4 C1   N7   C9   H8
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26  H22
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  HA
CONECT      C23    3 C20  N24  N25
CONECT      N24    2 C23  H24
CONECT      N25    3 C23 H251 H252
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C10    4 N2  H101 H102 H103
CONECT      C29    3 C28  O30  N2
CONECT      O30    1 C29
CONECT      C30    4 N2  H301 H302 H303
CONECT      N2     3 C10  C29  C30
CONECT      H22    1 C12
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      HA     1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    MM9             69
HETNAM     MM9 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cycloh
HETNAM   2 MM9 exyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]
HETNAM   3 MM9 ethanoyl]azetidine-2-carboxamide
FORMUL      MM9    C24 H36 N6 O3

RESIDUE   MMA     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     4 O1   H71  H72  H73
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MMA             27
HETNAM     MMA O1-METHYL-MANNOSE
FORMUL      MMA    C7 H14 O6

RESIDUE   MMB     60
CONECT      C1     4 C2   C7  H11A H12A
CONECT      C2     4 C1   C4   C6   H2
CONECT      C4     3 C2   C32  N4
CONECT      C6     3 C2   O2   O3
CONECT      O2     2 C6   HO2
CONECT      O3     1 C6
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O4     2 C10  C13
CONECT      C13    4 O4   C14 H131 H132
CONECT      C14    3 C13  C15  N1
CONECT      C15    3 C14  O5   C5
CONECT      O5     2 C15  C3
CONECT      C3     3 O5   N1   C18
CONECT      N1     2 C14  C3
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C3   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C26    4 C29  O1  H261 H262
CONECT      C28    4 C29 H281 H282 H283
CONECT      C29    4 C26  C28 H291 H292
CONECT      C32    4 C4  H321 H322 H323
CONECT      N4     2 C4   O1
CONECT      O1     2 C26  N4
CONECT      C5     4 C15  H51  H52  H53
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    MMB             60
HETSYN     MMB (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZY
HETSYN   2 MMB L)-3-(PROPOXYIMINO)BUTANOIC ACID
HETNAM     MMB (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOX
HETNAM   2 MMB Y]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID
FORMUL      MMB    C25 H28 N2 O5

RESIDUE   MMC      5
CONECT      HG     1 C
CONECT      C      4 HG   H1   H2   H3
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    MMC              5
HETNAM     MMC METHYL MERCURY ION
FORMUL      MMC    C1 H3 Hg1 1+

RESIDUE   MMD     45
CONECT      C1     4 C2   N6   H1   H1A
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C1   C5   C7
CONECT      C7     3 N6   N8   N9
CONECT      N8     2 C7   C19
CONECT      N9     2 C7   C10
CONECT      C10    3 N9   N11  C18
CONECT      N11    3 C10  S12  C16
CONECT      S12    4 N11  C13  O14  O15
CONECT      C13    4 S12  H13 H13A H13B
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      C16    4 N11  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    3 C10  C17  C19
CONECT      C19    3 N8   C18  C20
CONECT      C20    3 C19  C21  C28
CONECT      C21    3 C20  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  N24  N27
CONECT      N24    3 C23 HN24 HN2A
CONECT      N27    2 C23  C28
CONECT      C28    3 C20  N27  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H28    1 C28
END   
HET    MMD             45
HETNAM     MMD 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-py
HETNAM   2 MMD rrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
FORMUL      MMD    C15 H19 N7 O3 S1

RESIDUE   MME     23
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MME             23
HETNAM     MME N-METHYL METHIONINE
FORMUL      MME    C6 H13 N1 O2 S1

RESIDUE   MMG     38
CONECT      C4     3 C13  C2   H4
CONECT      C5     3 C13  C3   H5
CONECT      C6     3 C8   C14  H6
CONECT      C7     3 C9   C14  H7
CONECT      C8     3 C6   C15  H8
CONECT      C10    3 C17  C16  H10
CONECT      C13    3 C4   C5   C16
CONECT      C15    3 C8   C20  C9
CONECT      C17    3 C10  C18  C19
CONECT      C20    3 C15  O23  O24
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C4   C1   H2
CONECT      C3     3 C5   C1   H3
CONECT      C9     3 C7   C15  H9
CONECT      C11    3 C18  N21  H11
CONECT      C12    3 C16  N22  H12
CONECT      C14    3 C6   C7   C18
CONECT      C16    3 C10  C13  C12
CONECT      C18    3 C17  C11  C14
CONECT      C19    3 C17  N21  N22
CONECT      N21    3 C11  C19 HN21
CONECT      N22    2 C12  C19
CONECT      O23    1 C20
CONECT      O24    2 C20 HO24
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO24    1 O24
CONECT     HN21    1 N21
END   
HET    MMG             38
HETNAM     MMG 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
FORMUL      MMG    C20 H14 N2 O2

RESIDUE   MMH     52
CONECT      CBC    4 CBB  HBC HBCA HBCB
CONECT      CBB    3 CBC  OBD  NBA
CONECT      OBD    1 CBB
CONECT      NBA    3 CBB  CAY HNBA
CONECT      CAY    3 NBA  CAZ  CAX
CONECT      CAZ    3 CAY  CAS  HAZ
CONECT      CAX    3 CAY  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAW  CAS  HAV
CONECT      CAS    3 CAZ  CAV  NAR
CONECT      NAR    3 CAS  CAG HNAR
CONECT      CAG    3 NAR  OAQ  CAD
CONECT      OAQ    1 CAG
CONECT      CAD    3 CAG  CAE  CAC
CONECT      CAE    3 CAD  CAF  NAA
CONECT      CAF    4 CAE  HAF HAFA HAFB
CONECT      NAA    2 CAE  NAB
CONECT      NAB    3 NAA  CAC HNAB
CONECT      CAC    3 CAD  NAB  NAH
CONECT      NAH    3 CAC  NAI HNAH
CONECT      NAI    2 NAH  CAJ
CONECT      CAJ    3 NAI  CAL  HAJ
CONECT      CAL    3 CAJ  CAK  CAM
CONECT      CAK    3 CAL  CAP  HAK
CONECT      CAP    3 CAK  CAO  HAP
CONECT      CAO    3 CAP  OAT  CAN
CONECT      OAT    2 CAO  CAU
CONECT      CAU    4 OAT  HAU HAUA HAUB
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAL  CAN  HAM
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT     HNBA    1 NBA
CONECT      HAZ    1 CAZ
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HNAR    1 NAR
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HNAB    1 NAB
CONECT     HNAH    1 NAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
END   
HET    MMH             52
HETSYN     MMH (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hy
HETSYN   2 MMH drazinyl)-3-methyl-1H-pyrazole-4-carboxamide
HETNAM     MMH N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)m
HETNAM   2 MMH ethylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamid
HETNAM   3 MMH e
FORMUL      MMH    C21 H22 N6 O3

RESIDUE   MMI    114
CONECT      C11    4 C12  N1   C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      N1     3 C11  C16  HN1
CONECT      C16    3 N1   O12  O13
CONECT      O12    1 C16
CONECT      O13    2 C16  C17
CONECT      C17    4 O13  C28 H171 H172
CONECT      C15    3 C11  O11  N21
CONECT      O11    1 C15
CONECT      N21    3 C15  C21  H2
CONECT      C21    4 N21  C22  C29  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O22  N22
CONECT      O22    1 C23
CONECT      N22    3 C23  C24  H22
CONECT      C29    3 C21  O21  N3
CONECT      O21    1 C29
CONECT      C28    4 C17  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 N22  C25 H241 H242
CONECT      N3     3 C29  C31  HN3
CONECT      C31    4 N3   C32  C33  H1
CONECT      C32    4 C31  O31  C37  H32
CONECT      O31    2 C32  H31
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C37  C39  C30  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C30    3 C38  O32  N4
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C44  C43  H42
CONECT      C45    3 C41  O4   N5
CONECT      O4     1 C45
CONECT      C44    4 C42 H441 H442 H443
CONECT      C43    4 C42 H431 H432 H433
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C52 H511 H512
CONECT      C52    3 C51  C57  C53
CONECT      C57    3 C52  C56  H57
CONECT      C56    3 C57  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C55  C53  H54
CONECT      C53    3 C52  C54  H53
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN1    1 N1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 N21
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H22    1 N22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN3    1 N3
CONECT      H1     1 C31
CONECT      H32    1 C32
CONECT      H31    1 O31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      HN5    1 N5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H57    1 C57
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H54    1 C54
CONECT      H53    1 C53
END   
HET    MMI            114
HETSYN     MMI MMI-175
HETNAM     MMI N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METH
HETNAM   2 MMI YLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-
HETNAM   3 MMI (4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYC
HETNAM   4 MMI LOHEXADECANE-7-CARBOXAMIDE
FORMUL      MMI    C38 H62 N6 O8

RESIDUE   MMJ     29
CONECT      C15    4 C10  H1   H2   H3
CONECT      C10    3 C15  C9   N11
CONECT      C9     3 C10  C12  S8
CONECT      C12    4 C9   N13  H4   H5
CONECT      N13    3 C12  C14  H6
CONECT      C14    4 N13  H8   H9   H10
CONECT      S8     2 C9   C7
CONECT      N11    2 C10  C7
CONECT      C7     3 S8   N11  C2
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 C2   C4   H11
CONECT      C4     3 C3   C5   H12
CONECT      C5     3 C4   C6   H13
CONECT      C6     3 C5   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      H1     1 C15
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C12
CONECT      H5     1 C12
CONECT      H6     1 N13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C3
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C1
END   
HET    MMJ             29
HETNAM     MMJ N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanam
HETNAM   2 MMJ ine
FORMUL      MMJ    C12 H14 N2 S1

RESIDUE   MML     24
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    MML             24
HETSYN     MML p-cymene
HETNAM     MML 1-methyl-4-(1-methylethyl)benzene
FORMUL      MML    C10 H14

RESIDUE   MMM     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   NA   H4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      NA     2 C4A  CAA
CONECT      CAA    4 NA   CBA  CAB  CA
CONECT      CBA    4 CAA  OGA HBA1 HBA2
CONECT      OGA    2 CBA  HGA
CONECT      CAB    4 CAA HAB1 HAB2 HAB3
CONECT      CA     3 CAA  OA   OXT
CONECT      OA     2 CA   HOA
CONECT      OXT    1 CA
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      H4A    1 C4A
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      HGA    1 OGA
CONECT      HOA    1 OA
CONECT      HO3    1 O3
END   
HET    MMM             40
HETNAM     MMM (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYM
HETNAM   2 MMM ETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC AC
HETNAM   3 MMM ID
FORMUL      MMM    C12 H17 N2 O8 P1

RESIDUE   MMN     34
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   O7   N1   H7
CONECT      O7     2 C7   HO7
CONECT      N1     3 C7   C2   HN1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    MMN             34
HETSYN     MMN N-ACETYLMANNOSAMINITOL
HETNAM     MMN 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL
FORMUL      MMN    C8 H19 N1 O6

RESIDUE   MMO     29
CONECT      N      3 CA   CN   H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ  HH11
CONECT      CN     4 N    HC1  HC2  HC3
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HH11    1 NH1
CONECT      HC1    1 CN
CONECT      HC2    1 CN
CONECT      HC3    1 CN
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HE     1 NE
END   
HET    MMO             29
HETNAM     MMO N~2~-methyl-L-arginine
FORMUL      MMO    C7 H16 N4 O2

RESIDUE   MMP     83
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C11  C14
CONECT      C11    3 N1   C12  C45
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N1   C13  C15
CONECT      C15    3 C14  C21  H15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N2     2 C21  C24
CONECT      C21    3 C15  N2   C22
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 N2   C23  C25
CONECT      C25    3 C24  C31  H25
CONECT      C26    4 C22 H261 H262 H263
CONECT      C27    4 C23  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N3     3 C31  C34  HN3
CONECT      C31    3 C25  N3   C32
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 N3   C33  C35
CONECT      C35    3 C34  C41  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C33  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O31  O32
CONECT      O31    2 C39 HO31
CONECT      O32    1 C39
CONECT      N4     2 C41  C44
CONECT      C41    3 C35  N4   C42
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  C46
CONECT      C44    3 N4   C43  C45
CONECT      C45    3 C11  C44  H45
CONECT      C46    4 C43 H461 H462 H463
CONECT      C47    4 C42  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    3 C48  O41  O42
CONECT      O41    2 C49 HO41
CONECT      O42    1 C49
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN3    1 N3
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HO31    1 O31
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HO41    1 O41
END   
HET    MMP             83
HETNAM     MMP N-METHYLMESOPORPHYRIN
FORMUL      MMP    C35 H40 N4 O4

RESIDUE   MMQ      9
CONECT      S1     2 C1P  HS1
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      C1P    4 S1   P   HC11 HC12
CONECT      HS1    1 S1
CONECT     HC11    1 C1P
CONECT     HC12    1 C1P
END   
HET    MMQ              9
HETNAM     MMQ MERCAPTOMETHYL PHOSPHONATE
FORMUL      MMQ    C1 H3 O3 P1 S1 2-

RESIDUE   MMR     42
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C8   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C10
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     4 O1   H7   H7A  H7B
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    4 O3   C11  C12  H10
CONECT      C11    3 C10  O11  O12
CONECT      O11    1 C11
CONECT      C12    4 C10  H12 H12A H12B
CONECT      O12    2 C11 HO12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO12    1 O12
END   
HET    MMR             42
HETSYN     MMR 1-O-METHYL-N-ACETYL-MURAMIC ACID
HETNAM     MMR methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deox
HETNAM   2 MMR y-beta-D-glucopyranoside
FORMUL      MMR    C12 H21 N1 O8

RESIDUE   MMT     39
CONECT      C3X    4 NP  HC31 HC32 HC33
CONECT      NP     3 C3X  CP   O5'
CONECT      CP     4 NP  HNP1 HNP2 HNP3
CONECT      O5'    2 NP   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT     HC31    1 C3X
CONECT     HC32    1 C3X
CONECT     HC33    1 C3X
CONECT     HNP1    1 CP
CONECT     HNP2    1 CP
CONECT     HNP3    1 CP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
END   
HET    MMT             39
HETNAM     MMT 5'-O-(DIMETHYLAMINO)-THYMIDINE
FORMUL      MMT    C12 H19 N3 O5

RESIDUE   MMU     14
CONECT      N1     3 CAA  CAF  HN1
CONECT      N2     3 CAB  CAF  HN2
CONECT      CAA    4 N1   HAA HAAA HAAB
CONECT      CAB    4 N2   HAB HABA HABB
CONECT      OAC    1 CAF
CONECT      CAF    3 N1   N2   OAC
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    MMU             14
HETNAM     MMU 1,3-dimethylurea
FORMUL      MMU    C3 H8 N2 O1

RESIDUE   MMV     50
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N8
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   O11
CONECT      N7     3 C1   H1   H2
CONECT      N8     3 C3   H3   H4
CONECT      C9     4 C5   C10  H5   H6
CONECT      C10    4 C9   H7   H8   H9
CONECT      O11    2 C6   C12
CONECT      C12    4 O11  C13  H10  H11
CONECT      C13    4 C12  C14  H12  H13
CONECT      C14    4 C13  O15  H14  H15
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  C21
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H16
CONECT      C19    3 C18  C20  H17
CONECT      C20    3 C19  C21  H18
CONECT      C21    3 C16  C20  H19
CONECT      C22    4 C17  C23  H20  H21
CONECT      C23    4 C22  C24  H22  H23
CONECT      C24    3 C23  O25  O26
CONECT      O25    2 C24  H24
CONECT      O26    1 C24
CONECT      H1     1 N7
CONECT      H2     1 N7
CONECT      H3     1 N8
CONECT      H4     1 N8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C14
CONECT      H16    1 C18
CONECT      H17    1 C19
CONECT      H18    1 C20
CONECT      H19    1 C21
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 O25
END   
HET    MMV             50
HETNAM     MMV 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy
HETNAM   2 MMV }phenyl)propanoic acid
FORMUL      MMV    C18 H24 N4 O4

RESIDUE   MMY     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   C11
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 N7   C10  N12
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  N20
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 N14  C18  H19 H19A
CONECT      N20    2 C13  C21
CONECT      C21    3 C10  N20  C22
CONECT      C22    3 C21  C23  C30
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  N26  N29
CONECT      N26    3 C25 HN26 HN2A
CONECT      N29    2 C25  C30
CONECT      C30    3 C22  N29  H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      H30    1 C30
END   
HET    MMY             48
HETNAM     MMY 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrro
HETNAM   2 MMY lo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
FORMUL      MMY    C19 H20 N8 O1

RESIDUE   MMZ     13
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  H1A
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   H3A
CONECT      C4     4 N3   H41  H42  H43
CONECT      HN1    1 N1
CONECT      H1A    1 C1A
CONECT      H3A    1 C3A
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MMZ             13
HETSYN     MMZ METHIMAZOLE
HETNAM     MMZ 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE
FORMUL      MMZ    C4 H6 N2 S1

RESIDUE    MN      1
END   
HET    MN               1
HETNAM     MN  MANGANESE (II) ION
FORMUL      MN     Mn1 2+

RESIDUE   MN0     44
CONECT      C1     3 C2   O1B  O1A
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  H11  H19
CONECT      O11    2 C11  H20
CONECT      C12    4 O2   H12 H12A H12B
CONECT      O1B    2 C1  HO1B
CONECT      O1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H19    1 C11
CONECT      H20    1 O11
CONECT     HO1B    1 O1B
END   
HET    MN0             44
HETNAM     MN0 methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-a
HETNAM   2 MN0 lpha-D-galacto-non-2-ulopyranosidonic acid
FORMUL      MN0    C12 H21 N1 O10

RESIDUE   MN1     20
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C    C5   H4
CONECT      C      3 C4   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    MN1             20
HETNAM     MN1 4-CARBOXYPIPERIDINE
FORMUL      MN1    C6 H11 N1 O2

RESIDUE   MN2     32
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C   H101 H102
CONECT      C      3 C10  O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C11    4 C4   N12 H111 H112
CONECT      N12    4 C11 HN21 HN22 HN23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO2    1 O2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N12
CONECT     HN22    1 N12
CONECT     HN23    1 N12
END   
HET    MN2             32
HETNAM     MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
FORMUL      MN2    C11 H17 N2 O2 1+

RESIDUE   MN3      1
END   
HET    MN3              1
HETNAM     MN3 MANGANESE (III) ION
FORMUL      MN3    Mn1 3+

RESIDUE   MN5     16
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT      O4     3 MN  HO41 HO42
CONECT      O5     3 MN  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    MN5             16
HETNAM     MN5 MANGANESE ION, 5 WATERS COORDINATED
FORMUL      MN5    H10 Mn1 O5 2+

RESIDUE   MN6     19
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT      O4     3 MN  HO41 HO42
CONECT      O5     3 MN  HO51 HO52
CONECT      O6     3 MN  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    MN6             19
HETNAM     MN6 MANGANESE ION, 6 WATERS COORDINATED
FORMUL      MN6    H12 Mn1 O6

RESIDUE   MN7     32
CONECT      C1     3 C    C2   C6
CONECT      C      3 C1   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  H91  H92
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    MN7             32
HETNAM     MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
FORMUL      MN7    C12 H17 N1 O2

RESIDUE   MN8     39
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   S7
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   N9   C10
CONECT      N9     2 C2   C8
CONECT      C10    4 C8   N11  C15  H10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H10    1 C10
CONECT      HN1    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    MN8             39
HETNAM     MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
FORMUL      MN8    C16 H18 N2 O2 S1

RESIDUE   MNA     43
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 O2  H121 H122 H123
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   C12
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    MNA             43
HETNAM     MNA 2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
FORMUL      MNA    C12 H21 N1 O9

RESIDUE   MNB     18
CONECT      C6     3 C1   C5   HC6
CONECT      C1     3 C6   C2   C10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   S5
CONECT      S5     2 C5   HS5
CONECT      C10    3 C1   O12  O11
CONECT      O12    2 C10  H12
CONECT      O11    1 C10
CONECT      N7     3 C2   O9   O8
CONECT      O9     1 N7
CONECT      O8     1 N7
CONECT      HC6    1 C6
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HS5    1 S5
CONECT      H12    1 O12
END   
HET    MNB             18
HETNAM     MNB 5-MERCAPTO-2-NITRO-BENZOIC ACID
FORMUL      MNB    C7 H5 N1 O4 S1

RESIDUE   MNC      6
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    MNC              6
HETNAM     MNC METHYL ISOCYANIDE
FORMUL      MNC    C2 H3 N1

RESIDUE   MND     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   CE2  HD2
CONECT      CE2    4 ND2 HE21 HE22 HE23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 ND2
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT      HXT    1 OXT
END   
HET    MND             20
HETNAM     MND N-methyl-D-asparagine
FORMUL      MND    C5 H10 N2 O3

RESIDUE   MNG     70
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C5'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C9M  O9
CONECT      C10    4 C9   C20 H101 H102
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    3 C11  C12  C18
CONECT      C1'    4 C2'  O1   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  N1   H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C2   C4'  C5M  O1'
CONECT      C5M    4 C5' H5M1 H5M2 H5M3
CONECT      C1M    4 N1  H1M1 H1M2 H1M3
CONECT      C2M    4 N1  H2M1 H2M2 H2M3
CONECT      C7M    4 O7  H7M1 H7M2 H7M3
CONECT      C9M    4 C9  H9M1 H9M2 H9M3
CONECT      O1     2 C1   C1'
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C7M
CONECT      O9     2 C9   HO9
CONECT      O12    1 C12
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4' HO4'
CONECT      N1     3 C3'  C1M  C2M
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H9M3    1 C9M
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    MNG             70
HETNAM     MNG MENOGARIL
FORMUL      MNG    C28 H31 N1 O10

RESIDUE   MNH     75
CONECT      MN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 MN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA  H1A
CONECT      O2A    1 CGA
CONECT      NB     3 MN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 MN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 MN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H1A    1 O1A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    MNH             75
HETNAM     MNH MANGANESE PROTOPORPHYRIN IX
FORMUL      MNH    C34 H32 Mn1 N4 O4 4+

RESIDUE   MNI     45
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C2B  N1B
CONECT      C2B    3 C1B  C3B  C7B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  N5B  C6B
CONECT      N5B    3 C5B  C8B  C9B
CONECT      C8B    4 N5B H8B1 H8B2 H8B3
CONECT      C9B    4 N5B H9B1 H9B2 H9B3
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C2B  C6B  H7B
CONECT      N1B    3 C1B  C1A HN1B
CONECT      C1A    4 N1B  C2A H1A1 H1A2
CONECT      C2A    4 C1A  N5A  C3A  H2A
CONECT      N5A    3 C2A  C5M HN5A
CONECT      C5M    4 N5A  C6A  C4A  H5M
CONECT      C6A    4 C5M  O6A H6A1 H6A2
CONECT      O6A    2 C6A HO6A
CONECT      C4A    4 C5M  O4A  C3A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9B3    1 C9B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT     HN1B    1 N1B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT     HN5A    1 N5A
CONECT      H5M    1 C5M
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO6A    1 O6A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
END   
HET    MNI             45
HETSYN     MNI 1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMIN
HETSYN   2 MNI O-D-MANNITOL
HETNAM     MNI N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROL
HETNAM   2 MNI IDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE
FORMUL      MNI    C15 H23 N3 O4

RESIDUE   MNK     36
CONECT      C1     3 O1   C2   C7
CONECT      O1     2 C1   H17
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H18
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C1   C6   C12
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C9     4 C6   C10  H9   H9A
CONECT      C10    4 C9   C11  C13  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C13    3 C10  C14  C15
CONECT      C14    3 C13  H14 H14A
CONECT      C15    4 C13  H15 H15A H15B
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 O1
CONECT      H18    1 O3
END   
HET    MNK             36
HETNAM     MNK (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-
HETNAM   2 MNK tetrahydro-6H-benzo[7]annulen-6-one
FORMUL      MNK    C15 H18 O3

RESIDUE   MNL     28
CONECT      N      3 CA   CM1  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   CM4  HG
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM4    4 CG  HM41 HM42 HM43
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MNL             28
HETNAM     MNL 4,N-DIMETHYLNORLEUCINE
FORMUL      MNL    C8 H17 N1 O2

RESIDUE   MNM     24
CONECT      C1     4 C2   C3   O4   HC1
CONECT      C2     4 C1   O5   N6   HC2
CONECT      C3     4 C1   O7   C8   HC3
CONECT      O4     2 C1   HO4
CONECT      O5     2 C2   HO5
CONECT      N6     3 C2   C10  HN6
CONECT      O7     2 C3   HO7
CONECT      C8     4 C3   C9   C10  HC8
CONECT      C9     4 C8   O11 HC91 HC92
CONECT      C10    4 N6   C8   H1   H10
CONECT      O11    2 C9   H11
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HN6    1 N6
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H1     1 C10
CONECT      H10    1 C10
CONECT      H11    1 O11
END   
HET    MNM             24
HETNAM     MNM (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDI
HETNAM   2 MNM NE
FORMUL      MNM    C6 H13 N1 O4

RESIDUE   MNN     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   O10  H7
CONECT      C8     2 C7   N9
CONECT      N9     1 C8
CONECT      O10    2 C7   H10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 O10
END   
HET    MNN             17
HETSYN     MNN (S)-HYDROXY(PHENYL)ACETONITRILE
HETNAM     MNN (S)-MANDELIC ACID NITRILE
FORMUL      MNN    C8 H7 N1 O1

RESIDUE   MNO     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  C12  HN1
CONECT      C12    4 N1   C13  C14  H12
CONECT      C13    3 C12  O2   N2
CONECT      O2     1 C13
CONECT      C14    4 C12  C16  C17  H14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      N2     3 C13  C18  C22
CONECT      C18    4 N2   C19  C20  H18
CONECT      C19    3 C18  O3   N3
CONECT      O3     1 C19
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N2   C21 H221 H222
CONECT      N3     3 C19  C26  HN3
CONECT      C24    4 C25  C26 H241 H242
CONECT      C25    3 C24  N4   O5
CONECT      N4     3 C25  S1   HN4
CONECT      O5     1 C25
CONECT      C26    4 N3   C24  C27  H26
CONECT      S1     4 N4   O4   O7   C15
CONECT      O4     1 S1
CONECT      O7     1 S1
CONECT      C15    4 S1  H151 H152 H153
CONECT      O6     1 C27
CONECT      C27    3 C26  O6   H27
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN3    1 N3
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HN4    1 N4
CONECT      H26    1 C26
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H27    1 C27
END   
HET    MNO             70
HETNAM     MNO (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L
HETNAM   2 MNO -PROLYL}AMINO)-4-OXOBUTANAMIDE
FORMUL      MNO    C26 H32 N4 O7 S1

RESIDUE   MNP     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N3'  C4'
CONECT      N3'    3 C3'  O3'  O4'
CONECT      O3'    1 N3'
CONECT      O4'    1 N3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    MNP             20
HETNAM     MNP 2-(3-NITROPHENYL)ACETIC ACID
FORMUL      MNP    C8 H7 N1 O4

RESIDUE   MNQ     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   N3
CONECT      C2     3 C1   C3   H2
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    MNQ             36
HETNAM     MNQ M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 MNQ DE
FORMUL      MNQ    C8 H11 Be1 F3 N2 O9 P2 1-

RESIDUE   MNR     75
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  C3A  NA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  C3B  NB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  C3C  NC
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  C3D  ND
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      MN     4 NA   NB   NC   ND
CONECT      NA     3 C1A  C4A  MN
CONECT      NB     3 C1B  C4B  MN
CONECT      NC     3 C1C  C4C  MN
CONECT      ND     3 C1D  C4D  MN
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
END   
HET    MNR             75
HETNAM     MNR PROTOPORPHYRIN IX CONTAINING MN
FORMUL      MNR    C34 H32 Mn1 N4 O4 5+

RESIDUE   MNS     31
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    MNS             31
HETSYN     MNS DANSYLAMIDE
HETNAM     MNS 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE
FORMUL      MNS    C12 H14 N2 O2 S1

RESIDUE   MNT     58
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5B
CONECT      C5B    4 O5'  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4'  C3B  H4B
CONECT      O4'    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  C'
CONECT      C2B    4 C3B  C1B H2'1 H2'2
CONECT      C1B    4 O4'  C2B  N9   H1'
CONECT      N9     3 C1B  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C'     3 O3'  O1'  C1'
CONECT      O1'    1 C'
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  N2'  C3'
CONECT      N2'    3 C2'  CM' HN2'
CONECT      CM'    4 N2' HM'1 HM'2 HM'3
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H1'    1 C1B
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     HN2'    1 N2'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    MNT             58
HETSYN     MNT MANT-ADP
HETNAM     MNT 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE
FORMUL      MNT    C18 H22 N6 O10 P2

RESIDUE   MNU     42
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   H91  H92  H93
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MNU             42
HETSYN     MNU C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE
HETNAM     MNU (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(
HETNAM   2 MNU METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DI
HETNAM   3 MNU OL-5'-MONOPHOSPHATE
FORMUL      MNU    C11 H18 N3 O9 P1

RESIDUE   MNV     23
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    MNV             23
HETNAM     MNV N-METHYL-C-AMINO VALINE
FORMUL      MNV    C6 H14 N2 O1

RESIDUE   MNX     27
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   O13
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      O13    2 C3   C14
CONECT      C14    3 O13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  O22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24  N25
CONECT      O16    1 C16
CONECT      O1     2 C1   HO1
CONECT      O22    2 C22 HO22
CONECT      N25    3 C25  O2B  O2A
CONECT      O2B    1 N25
CONECT      O2A    1 N25
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT      HO1    1 O1
CONECT     HO22    1 O22
END   
HET    MNX             27
HETNAM     MNX 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
FORMUL      MNX    C13 H7 N1 O6

RESIDUE   MNY     30
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C13    3 C3   C14  O13
CONECT      C14    3 C13  C15  C25
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C2   C15  O16
CONECT      C22    3 C15  C23  N22
CONECT      C23    3 C22  C24 HC23
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C14  C24  N25
CONECT      O16    1 C16
CONECT      O13    1 C13
CONECT      O1     2 C1   HO1
CONECT      N22    3 C22 H221 H222
CONECT      N25    3 C25 H251 H252
CONECT      O4     2 C4   HO4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC23    1 C23
CONECT     HC24    1 C24
CONECT      HO1    1 O1
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      HO4    1 O4
END   
HET    MNY             30
HETNAM     MNY 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE
FORMUL      MNY    C14 H10 N2 O4

RESIDUE    MO      1
END   
HET    MO               1
HETNAM     MO  MOLYBDENUM ATOM
FORMUL      MO     Mo1

RESIDUE   MO1      4
CONECT      MG     1 O1
CONECT      O1     3 MG  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    MO1              4
HETNAM     MO1 MAGNESIUM ION, 1 WATER COORDINATED
FORMUL      MO1    H2 Mg1 O1 2+

RESIDUE   MO2      7
CONECT      MG     2 O1   O2
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    MO2              7
HETNAM     MO2 MAGNESIUM ION, 2 WATERS COORDINATED
FORMUL      MO2    H4 Mg1 O2 2+

RESIDUE   MO3     10
CONECT      MG     3 O1   O2   O3
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    MO3             10
HETNAM     MO3 MAGNESIUM ION, 3 WATERS COORDINATED
FORMUL      MO3    H6 Mg1 O3 2+

RESIDUE   MO4     13
CONECT      MG     4 O1   O2   O3   O4
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
END   
HET    MO4             13
HETNAM     MO4 MAGNESIUM ION, 4 WATERS COORDINATED
FORMUL      MO4    H8 Mg1 O4 2+

RESIDUE   MO5     16
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT      O5     3 MG  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    MO5             16
HETNAM     MO5 MAGNESIUM ION, 5 WATERS COORDINATED
FORMUL      MO5    H10 Mg1 O5 2+

RESIDUE   MO6     19
CONECT      O1     3 MG  HO11 HO12
CONECT      O2     3 MG  HO21 HO22
CONECT      O3     3 MG  HO31 HO32
CONECT      O4     3 MG  HO41 HO42
CONECT      O5     3 MG  HO51 HO52
CONECT      O6     3 MG  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    MO6             19
HETNAM     MO6 MAGNESIUM ION, 6 WATERS COORDINATED
FORMUL      MO6    H12 Mg1 O6 2+

RESIDUE   MO7     31
CONECT      O1     2 MO1  MO5
CONECT      O2     4 MO1  MO2  MO3  MO6
CONECT      O3     3 MO1  MO3  MO4
CONECT      O4     2 MO1  MO2
CONECT      O5     4 MO1  MO4  MO5  MO7
CONECT      O6     1 MO2
CONECT      O7     2 MO2  MO3
CONECT      O8     1 MO2
CONECT      O9     2 MO3  MO4
CONECT      O10    1 MO3
CONECT      O11    1 MO3
CONECT      O12    2 MO4  MO5
CONECT      O13    1 MO4
CONECT      O14    1 MO4
CONECT      O15    1 MO5
CONECT      O16    1 MO5
CONECT      O17    3 MO1  MO6  MO7
CONECT      O18    2 MO2  MO6
CONECT      O19    2 MO5  MO7
CONECT      O20    2 MO6  MO7
CONECT      O21    1 MO6
CONECT      O22    1 MO6
CONECT      O23    1 MO7
CONECT      O24    1 MO7
END   
HET    MO7             31
HETNAM     MO7 HEPTAMOLYBDATE
FORMUL      MO7    Mo7 O24 6-

RESIDUE   MO8     23
CONECT      N11    3 C9  HN11 HN1A
CONECT      C9     3 N11  N8   N10
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   C12  C2
CONECT      C12    4 C7   H12 H12A H12B
CONECT      C2     3 C7   C3   C1
CONECT      N10    2 C9   C3
CONECT      C3     3 C2   N10  C4
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   S6   H5   H5A
CONECT      S6     2 C5   C1
CONECT      C1     4 C2   S6   H1   H1A
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
END   
HET    MO8             23
HETNAM     MO8 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-am
HETNAM   2 MO8 ine
FORMUL      MO8    C8 H11 N3 S1

RESIDUE   MO9     52
CONECT      C1     3 C2   C6   O27
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   S8   H71  H72
CONECT      C9     4 C10  S8   H91  H92
CONECT      C10    4 C9   C12  O11  H10
CONECT      C12    3 C10  N15  O16
CONECT      S8     4 C7   C9   O13  O14
CONECT      O11    2 C10  C19
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N15    3 C12  C17 HN15
CONECT      O16    1 C12
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    2 C17  N31
CONECT      C19    3 O11  N20  O21
CONECT      N20    3 C19  C22  C26
CONECT      O21    1 C19
CONECT      C22    4 N20  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 N20  C25 H261 H262
CONECT      O27    2 C1   C28
CONECT      C28    4 O27  F29  F30  H28
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      N31    1 C18
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     HN15    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
END   
HET    MO9             52
HETNAM     MO9 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BEN
HETNAM   2 MO9 ZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLAT
HETNAM   3 MO9 E
FORMUL      MO9    C18 H21 F2 N3 O7 S1

RESIDUE   MOA     43
CONECT      C1     3 C16  O1   O2
CONECT      C2     3 C3   C17  H21
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O5   O6
CONECT      C7     4 C12  H71  H72  H73
CONECT      C8     4 O3   H81  H82  H83
CONECT      C9     4 C3   H91  H92  H93
CONECT      C10    4 C11  O2  H1O1 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  O4
CONECT      C16    3 C1   C11  C15
CONECT      C17    4 C2   C14 H171 H172
CONECT      O1     1 C1
CONECT      O2     2 C1   C10
CONECT      O3     2 C8   C13
CONECT      O4     2 C15 HO41
CONECT      O5     2 C6  HO51
CONECT      O6     1 C6
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H1O1    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HO41    1 O4
CONECT     HO51    1 O5
END   
HET    MOA             43
HETSYN     MOA 6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBEN
HETSYN   2 MOA ZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
HETNAM     MOA MYCOPHENOLIC ACID
FORMUL      MOA    C17 H20 O6

RESIDUE   MOB     36
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CHX    4 O3'  H31  H32  H33
CONECT      CHZ    4 O5'  H51  H52  H53
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O3'    2 C3'  CHX
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C5'  CHZ
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H31    1 CHX
CONECT      H32    1 CHX
CONECT      H33    1 CHX
CONECT      H51    1 CHZ
CONECT      H52    1 CHZ
CONECT      H53    1 CHZ
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MOB             36
HETNAM     MOB 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MOB    C15 H14 N2 O5

RESIDUE   MOC     38
CONECT      C1     4 C2   C9A  H11  H12
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C4A  C9A
CONECT      C4A    3 N4   C5   C8A
CONECT      C5     3 C4A  O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   CM6  C7
CONECT      CM6    4 C6  HM61 HM62 HM63
CONECT      C7     3 C6   N7   C8
CONECT      N7     3 C7  HN71 HN72
CONECT      C8     3 C7   O8   C8A
CONECT      O8     1 C8
CONECT      C8A    3 C4A  C8   C9
CONECT      C9     3 C8A  C9A  C10
CONECT      C9A    3 C1   N4   C9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11 H121 H122
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    MOC             38
HETNAM     MOC CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TE
HETNAM   2 MOC TRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
FORMUL      MOC    C14 H16 N4 O4

RESIDUE   MOD     57
CONECT      N2     3 CA  HN21 HN22
CONECT      CA     4 N2   CB   C9   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C9     4 CA   O1   H91  H92
CONECT      O1     2 C9   P1
CONECT      P1     4 O1   O1S  O2S  O5'
CONECT      O1S    2 P1  HOS1
CONECT      O2S    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     4 N9   C5   N3   H4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT     HOS1    1 O1S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H3     1 C2
CONECT      H4     1 C4
END   
HET    MOD             57
HETNAM     MOD L-METHIONYL ADENYLATE
FORMUL      MOD    C15 H27 N6 O7 P1 S1

RESIDUE   MOE     12
CONECT      O2'    1 CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    MOE             12
HETNAM     MOE METHOXY-ETHOXYL
FORMUL      MOE    C3 H7 O2 1-

RESIDUE   MOF     65
CONECT      O35    1 C34
CONECT      C34    3 O35  C33  C32
CONECT      C33    3 C34  C30  H33
CONECT      C32    3 C34  C29  H32
CONECT      C29    3 C32  C26  C24
CONECT      C26    4 C29  C20 H261 H262
CONECT      C24    4 C29  C30  C31  C19
CONECT      C30    3 C33  C24  H30
CONECT      C31    4 C24 H311 H312 H313
CONECT      C19    4 C24 CL25  C15  C14
CONECT     CL25    1 C19
CONECT      C15    4 C19  O21  C7   H15
CONECT      O21    2 C15  H21
CONECT      C14    4 C19  C20  C6   H14
CONECT      C20    4 C26  C14 H201 H202
CONECT      C6     4 C14  C9   C2   H6
CONECT      C9     4 C6   C3   H91  H92
CONECT      C3     4 C9   C10  C1   H3
CONECT      C10    4 C3  H101 H102 H103
CONECT      C2     4 C6   C7   C8   C1
CONECT      C7     4 C15  C2   H71  H72
CONECT      C8     4 C2   H81  H82  H83
CONECT      C1     4 C3   C2   C5   O4
CONECT      C5     3 C1   O13  C12
CONECT      O13    1 C5
CONECT      C12    4 C5  CL18 H121 H122
CONECT     CL18    1 C12
CONECT      O4     2 C1   C11
CONECT      C11    3 O4   O17  C16
CONECT      O17    1 C11
CONECT      C16    3 C11  C22  O23
CONECT      C22    3 C16  C27  H22
CONECT      C27    3 C22  C28  H27
CONECT      C28    3 C27  O23  H28
CONECT      O23    2 C16  C28
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H15    1 C15
CONECT      H21    1 O21
CONECT      H14    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    MOF             65
HETNAM     MOF MOMETASONE FUROATE
FORMUL      MOF    C27 H30 Cl2 O6

RESIDUE   MOG     18
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   O9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     2 C4   C8
CONECT      C10    4 C8  H101 H102 H103
CONECT      N2     3 C2  HN21 HN22
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    MOG             18
HETSYN     MOG 8-METHYL-9-OXOGUANINE
HETNAM     MOG 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE
FORMUL      MOG    C6 H6 N4 O2

RESIDUE   MOH      6
CONECT      C      4 O    H1   H2   H3
CONECT      O      2 C    HO
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      HO     1 O
END   
HET    MOH              6
HETNAM     MOH METHANOL
FORMUL      MOH    C1 H4 O1

RESIDUE   MOI     40
CONECT      C1     3 C3   C10  H1
CONECT      C2     4 C3   C17  H21  H22
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   C12
CONECT      C5     4 C4   C6   C7   C13
CONECT      C6     4 C5   C16  C17  H6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N1   H81  H82
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    3 C1   C11  H10
CONECT      C11    3 C10  C12  O1
CONECT      C12    3 C4   C11  O3
CONECT      C13    4 C5   C14  O3   H13
CONECT      C14    4 C13  C15  O2   H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C6   C15  H16
CONECT      C17    4 C2   C6   N1   H17
CONECT      N1     3 C8   C9   C17
CONECT      O1     2 C11  HO1
CONECT      O2     2 C14  HO2
CONECT      O3     2 C12  C13
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    MOI             40
HETSYN     MOI MORPHINE, (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORP
HETSYN   2 MOI HINIAN-3,6-DIOL, MORPHIUM, MORPHIA, DOLCONTIN, DUROMORP
HETSYN   3 MOI H, MORPHINA, NEPENTHE
HETNAM     MOI (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-
HETNAM   2 MOI METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL
FORMUL      MOI    C17 H19 N1 O3

RESIDUE   MOJ     45
CONECT      F23    1 C14
CONECT      C14    3 F23  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  C11
CONECT      C17    3 C12  C22  C18
CONECT      C22    3 C17  N21  H22
CONECT      N21    2 C22  C20
CONECT      C20    3 N21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C9
CONECT      C9     4 C11  C8   C10  H9
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     3 C8   N24  C2
CONECT      N24    2 C7   O25
CONECT      O25    2 N24 HO25
CONECT      C2     3 C7   C3   C1
CONECT      C10    4 C9   C3   H10 H10A
CONECT      C3     3 C2   C10  N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N27  N6
CONECT      N27    3 C5  HN27 HN2A
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   C26
CONECT      C26    4 C1   H26 H26A H26B
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO25    1 O25
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    MOJ             45
HETNAM     MOJ (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-met
HETNAM   2 MOJ hyl-7,8-dihydroquinazolin-5(6H)-one oxime
FORMUL      MOJ    C20 H18 F1 N5 O1

RESIDUE   MOK     24
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   O5   O6
CONECT      O5     2 C4   H4
CONECT      O6     1 C4
CONECT      C7     3 C3   N8   C10
CONECT      N8     2 C7   O9
CONECT      O9     2 C2   N8
CONECT      C10    3 C7   C11  C15
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C10  C14  H9
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 O5
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C15
END   
HET    MOK             24
HETNAM     MOK 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
FORMUL      MOK    C11 H9 N1 O3

RESIDUE   MOL     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C9  HN11 HN12
CONECT      N2     3 N3   C8   C14
CONECT      N3     3 N2   C11  C12
CONECT      O1     1 C8
CONECT      C7     4 C1   C9   H71  H72
CONECT      C8     3 N2   O1   C9
CONECT      C9     4 N1   C7   C8   C10
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N3   C10 H111 H112
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N2   C13  C15  H14
CONECT      C15    3 C14  O2   H15
CONECT      O2     1 C15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    MOL             39
HETNAM     MOL 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
FORMUL      MOL    C15 H19 N3 O2

RESIDUE   MOM      5
CONECT      MO1    3 OM3  OM1  OM2
CONECT      OM3    2 MO1  HM3
CONECT      OM1    1 MO1
CONECT      OM2    1 MO1
CONECT      HM3    1 OM3
END   
HET    MOM              5
HETNAM     MOM HYDROXY(DIOXO)MOLYBDENUM
FORMUL      MOM    H1 Mo1 O3

RESIDUE   MON     62
CONECT      C1     3 N2   N3   N4
CONECT      N2     3 C1   C5   C6
CONECT      N3     2 C1   C7
CONECT      N4     2 C1   C8
CONECT      C5     4 N2   C9   H51  H52
CONECT      C6     4 N2   C10  H61  H62
CONECT      C7     3 N3   N11  N12
CONECT      C8     3 N4   N11  S13
CONECT      C9     4 C5   N14  H91  H92
CONECT      C10    4 C6   N14 H101 H102
CONECT      N11    2 C7   C8
CONECT      N12    3 C7   C15  H12
CONECT      S13    2 C8   C16
CONECT      N14    3 C9   C10  H14
CONECT      C15    4 N12  C17 H151 H152
CONECT      C16    4 S13  C18 H161 H162
CONECT      C17    4 C15  C19 H171 H172
CONECT      C18    4 C16  C20 H181 H182
CONECT      C19    3 C17  C21  C22
CONECT      C20    4 C18  C23 H201 H202
CONECT      C21    3 C19  C24  H21
CONECT      C22    3 C19  C25  H22
CONECT      C23    3 C20  C26  C27
CONECT      C24    3 C21  C28  H24
CONECT      C25    3 C22  C28  H25
CONECT      C26    3 C23  C29  H26
CONECT      C27    3 C23  C30  H27
CONECT      C28    3 C24  C25  O31
CONECT      C29    3 C26  C32  H29
CONECT      C30    3 C27  C32  H30
CONECT      O31    2 C28  H31
CONECT      C32    3 C29  C30 CL33
CONECT     CL33    1 C32
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 O31
END   
HET    MON             62
HETNAM     MON 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPE
HETNAM   2 MON RAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
FORMUL      MON    C24 H29 Cl1 N6 O1 S1

RESIDUE   MOO      5
CONECT      MO     4 O1   O2   O3   O4
CONECT      O1     1 MO
CONECT      O2     1 MO
CONECT      O3     1 MO
CONECT      O4     1 MO
END   
HET    MOO              5
HETSYN     MOO MOLYBDATE
HETNAM     MOO MOLYBDATE ION
FORMUL      MOO    Mo1 O4 2-

RESIDUE   MOP     19
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   CM4  H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MOP             19
HETNAM     MOP 4-METHYLPENTANAL
FORMUL      MOP    C6 H12 O1

RESIDUE   MOR     18
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      C      3 N4   O    O3
CONECT      O      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      O3     2 C    H9
CONECT      H9     1 O3
END   
HET    MOR             18
HETNAM     MOR morpholine-4-carboxylic acid
FORMUL      MOR    C5 H9 N1 O3

RESIDUE   MOS      5
CONECT      MO     3 S    O1   O2
CONECT      S      2 MO   H1
CONECT      O1     1 MO
CONECT      O2     1 MO
CONECT      H1     1 S
END   
HET    MOS              5
HETNAM     MOS DIOXOTHIOMOLYBDENUM(VI) ION
FORMUL      MOS    H1 Mo1 O2 S1

RESIDUE   MOT     54
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HN41 HN42
CONECT      C4A    3 C4   C6   C8A
CONECT      C6     3 C4A  C7   C9
CONECT      C7     3 C6   O8   H7
CONECT      O8     2 C7   C8A
CONECT      C8A    3 N1   C4A  O8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 NA4
CONECT     HN42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MOT             54
HETNAM     MOT N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHY
HETNAM   2 MOT LAMINO]-BENZOYL]-L-GLUTAMATE
FORMUL      MOT    C20 H22 N6 O6

RESIDUE   MOU    103
CONECT      C      4 O    O3   C31  C32
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   O37
CONECT      C2     4 C1   O3   C38  H2
CONECT      O3     2 C    C2
CONECT      C4     3 C5   C9   C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C11  C14
CONECT      C9     4 C4   C8   C10  C23
CONECT      C10    4 C6   C9   C13  C26
CONECT      C11    3 C8   O12  H11
CONECT      O12    1 C11
CONECT      C13    4 C10  C15 H131 H132
CONECT      C14    4 C8   C15  C18  H14
CONECT      C15    4 C13  C14  C16  H15
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C14  C17 H181 H182
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    4 C4   C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    3 C9   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      C26    4 C10  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29  C32  H28
CONECT      O29    2 C28  C30
CONECT      C30    4 O29  C31  C34  H30
CONECT      C31    4 C    C30  O35  H31
CONECT      C32    4 C    C28  O33  H32
CONECT      O33    2 C32  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      O35    2 C31  C36
CONECT      C36    4 O35 H361 H362 H363
CONECT      O37    1 C1
CONECT      C38    4 C2   C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    3 C44  O46  O47
CONECT      O46    2 C45  H46
CONECT      O47    1 C45
CONECT      H46    1 O46
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H2     1 C2
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H28    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H25    1 O25
CONECT      H30    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    MOU            103
HETSYN     MOU MORINIAFUNGIN
HETNAM     MOU (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOX
HETNAM   2 MOU YHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIO
HETNAM   3 MOU XASPIRO[4.5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-
HETNAM   4 MOU 5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CAR
HETNAM   5 MOU BOXYLIC ACID
FORMUL      MOU    C37 H54 O12

RESIDUE   MOW      4
CONECT      MO1    2 S1   O1
CONECT      S1     2 MO1  HS
CONECT      O1     1 MO1
CONECT      HS     1 S1
END   
HET    MOW              4
HETNAM     MOW Oxo(sulfanyl)molybdenum(IV) ION
FORMUL      MOW    H1 Mo1 O1 S1

RESIDUE   MOX     47
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   N2   C3   O61
CONECT      N2     3 C2   C21  HN2
CONECT      C3     4 C2   O4   N8   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H5   H5A
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   N8
CONECT      C8     3 C7   O81  O82
CONECT      N8     2 C3   C7
CONECT      C9     3 C6   H9   H9A
CONECT      C21    3 N2   O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23  C29  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O26  C27
CONECT      O26    2 C26 HO26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    3 C22  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29 HO31
CONECT      O61    2 C2   C62
CONECT      C62    4 O61  H62 H62A H62B
CONECT      O81    1 C8
CONECT      O82    2 C8  HO82
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO31    1 O31
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT     HO82    1 O82
END   
HET    MOX             47
HETSYN     MOX MOXALACTAM DERIVATIVE (open form)
HETNAM     MOX (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acet
HETNAM   2 MOX yl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihyd
HETNAM   3 MOX ro-2H-1,3-oxazine-4-carboxylic acid
FORMUL      MOX    C18 H18 N2 O9

RESIDUE   MOY     42
CONECT      S      1 C1
CONECT      O3     1 C17
CONECT      O4     2 C26  HO4
CONECT      N1     3 C1   C4   HN1
CONECT      N2     3 C1   C2   C5
CONECT      C1     3 S    N1   N2
CONECT      C2     3 N2   C3   C6
CONECT      C3     3 C2   C4   C17
CONECT      C4     4 N1   C3   C24  H4
CONECT      C5     4 N2   H51  H52  H53
CONECT      C6     4 C2   H61  H62  H63
CONECT      C17    3 O3   C3   C18
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C4   C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 O4   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      HO4    1 O4
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    MOY             42
HETNAM     MOY [(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4
HETNAM   2 MOY -TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE
FORMUL      MOY    C19 H18 N2 O2 S1

RESIDUE   MP0     55
CONECT      N5     3 C21  HN5  H2
CONECT      O5     2 C29  HO5
CONECT      N6     3 C36  C37  H55
CONECT      O6     1 C36
CONECT      C21    4 N5   C22  C29  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  C26  H24 H24A
CONECT      C25    4 C23  C27  H25 H25A
CONECT      C26    4 C24  C28  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    4 O5   C21  C30  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C36    3 N6   O6   C31
CONECT      C37    4 N6   H37 H37A  H58
CONECT      HN5    1 N5
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H55    1 N6
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H58    1 C37
CONECT      H2     1 N5
END   
HET    MP0             55
HETNAM     MP0 (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-N-methyl-2-(2
HETNAM   2 MP0 -methylpropyl)hexanamide
FORMUL      MP0    C17 H34 N2 O2

RESIDUE   MP1     83
CONECT      CU     4 N1   N2   N3   N4
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     4 CU   C1   C11  C14
CONECT      C11    3 N1   C12  C45
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N1   C13  C15
CONECT      C15    3 C14  C21  H15
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N2     3 CU   C21  C24
CONECT      C21    3 C15  N2   C22
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 N2   C23  C25
CONECT      C25    3 C24  C31  H25
CONECT      C26    4 C22 H261 H262 H263
CONECT      C27    4 C23  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      N3     3 CU   C31  C34
CONECT      C31    3 C25  N3   C32
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  C37
CONECT      C34    3 N3   C33  C35
CONECT      C35    3 C34  C41  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C33  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O31  O32
CONECT      O31    2 C39 HO31
CONECT      O32    1 C39
CONECT      N4     3 CU   C41  C44
CONECT      C41    3 C35  N4   C42
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  C46
CONECT      C44    3 N4   C43  C45
CONECT      C45    3 C11  C44  H45
CONECT      C46    4 C43 H461 H462 H463
CONECT      C47    4 C42  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    3 C48  O41  O42
CONECT      O41    2 C49 HO41
CONECT      O42    1 C49
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HO31    1 O31
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HO41    1 O41
END   
HET    MP1             83
HETNAM     MP1 N-METHYLMESOPORPHYRIN CONTAINING COPPER
FORMUL      MP1    C35 H39 Cu1 N4 O4

RESIDUE   MP2     37
CONECT      O20    1 C19
CONECT      C19    3 O20  N18  O22
CONECT      N18    3 C19  C15  H18
CONECT      C15    4 N18  C17  C13  H15
CONECT      C17    4 C15  S21 H171 H172
CONECT      S21    2 C17  H21
CONECT      C13    3 C15  O14  N
CONECT      O14    1 C13
CONECT      N      3 C13  CA   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O1   O2
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      H18    1 N18
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 S21
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO1    1 O1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
END   
HET    MP2             37
HETSYN     MP2 N-CARBOBENZOXY-CYSTEINYL-GLYCINE
HETNAM     MP2 N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE
FORMUL      MP2    C13 H16 N2 O5 S1

RESIDUE   MP3     18
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   OH   C3   H2
CONECT      OH     2 C2   HO
CONECT      C3     4 C2   OPC  H31  H32
CONECT      OPC    2 C3   PC
CONECT      PC     4 OPC  OC1  OC2  OC3
CONECT      OC1    1 PC
CONECT      OC2    2 PC  HOC2
CONECT      OC3    2 PC  HOC3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HO     1 OH
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOC2    1 OC2
xxCONECT     HOC3    1 OC3
END   
HET    MP3             18
HETNAM     MP3 3-PHOSPHOGLYCERIC ACID
FORMUL      MP3    C3 H7 O7 P1

RESIDUE   MP4     25
CONECT      C4     3 C5   C3   CH3
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C1   H6
CONECT      N      3 CA   H2   H
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C6   C2   CA
CONECT      CA     4 N    C1   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CH3    4 C4   HH3 HH3A HH3B
CONECT      O10    2 C5  HO10
CONECT      H6     1 C6
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HO3    1 O3
CONECT      H3     1 C2
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT     HO10    1 O10
CONECT      HXT    1 OXT
END   
HET    MP4             25
HETNAM     MP4 (2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
FORMUL      MP4    C9 H11 N1 O4

RESIDUE   MP5     24
CONECT      C1     3 C2   C3   C6
CONECT      C2     3 C1   N1   N2
CONECT      C3     4 C1   O1   H31  H32
CONECT      N1     3 C2  HN11 HN12
CONECT      N2     2 C2   C4
CONECT      C4     3 N2   C5   N3
CONECT      C5     4 C4   H51  H52  H53
CONECT      N3     2 C4   C6
CONECT      C6     3 C1   N3   H6
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 P1   HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H6     1 C6
xxCONECT      HO2    1 O2
xxCONECT      HO4    1 O4
END   
HET    MP5             24
HETNAM     MP5 (4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL DIHYDROGEN PHOSP
HETNAM   2 MP5 HATE
FORMUL      MP5    C6 H10 N3 O4 P1

RESIDUE   MP6     61
CONECT      C      3 N    C1   N13
CONECT      N      2 C    C8
CONECT      O      1 C12
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 N    C7   C9
CONECT      C9     3 C8   C10  C20
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C12
CONECT      C12    3 O    C7   N11
CONECT      N13    3 C    C14 HN13
CONECT      C14    4 N13  C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  C17  C18  C19
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    3 C9   C21  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C22  C23  H24 H24A
CONECT      C25    3 C4   C26  C29
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C26  N28
CONECT      N28    3 N27  C29 HN28
CONECT      C29    3 C25  N28  H29
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     HN28    1 N28
CONECT      H29    1 C29
END   
HET    MP6             61
HETNAM     MP6 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R
HETNAM   2 MP6 )-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin
HETNAM   3 MP6 -1(4H)-one
FORMUL      MP6    C26 H29 N5 O1

RESIDUE   MP7     60
CONECT      C      3 C1   C4   C33
CONECT      F      1 C10
CONECT      N      3 C3   C4   C5
CONECT      O      1 C4
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N    C2   H3
CONECT      C4     3 C    N    O
CONECT      C5     4 N    C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  F12
CONECT      C10    3 F    C9   C11
CONECT      C11    3 C6   C10  H11
CONECT      F12    1 C9
CONECT      C13    3 C14  C18  N19
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C13  C30 HN19
CONECT      N20    3 C14  C30 HN20
CONECT      O21    2 C16  C22
CONECT      C22    4 O21  C23  H22 H22A
CONECT      C23    4 C22  C24  N32  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    3 N19  N20  O31
CONECT      O31    1 C30
CONECT      N32    3 C23  C33 HN32
CONECT      C33    3 C    N32  O34
CONECT      O34    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN19    1 N19
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN32    1 N32
END   
HET    MP7             60
HETNAM     MP7 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihy
HETNAM   2 MP7 dro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydr
HETNAM   3 MP7 opyridine-3-carboxamide
FORMUL      MP7    C28 H22 F2 N4 O4

RESIDUE   MP8     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CD   H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CE     4 CG   HE   HEA  HEB
CONECT      CG     4 CB   CD   CE   HG
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HG     1 CG
CONECT      HXT    1 OXT
END   
HET    MP8             20
HETNAM     MP8 (4R)-4-methyl-L-proline
FORMUL      MP8    C6 H11 N1 O2

RESIDUE   MP9     38
CONECT      C1     3 C2   C5   C24
CONECT      C2     3 C1   O3   C6
CONECT      O3     2 C2   N4
CONECT      N4     2 O3   C5
CONECT      C5     3 C1   N4   O23
CONECT      C6     3 C2   N7   N10
CONECT      N7     2 C6   N8
CONECT      N8     2 N7   N9
CONECT      N9     3 N8   N10  C11
CONECT      N10    2 C6   N9
CONECT      C11    4 N9   C15 H111 H112
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O23    2 C5  HO23
CONECT      C24    4 C1   C25 H241 H242
CONECT      C25    4 C24  C26  N29  H25
CONECT      C26    3 C25  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      N29    3 C25 H291 H292
CONECT     HO23    1 O23
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT     H291    1 N29
CONECT     H292    1 N29
END   
HET    MP9             38
HETSYN     MP9 3-[5-(2-BENZYL-2H-TETRAZOL-5-YL)-3-HYDROXYISOXAZOL-4-YL
HETSYN   2 MP9 ]-L-ALANINE; 2-BN-TET-AMPA
HETNAM     MP9 2-AMINO-3-[3-HYDROXY-5-(2-BENZYL-2H-5-TETRAZOLYL)-4-ISO
HETNAM   2 MP9 XAZOLYL]-PROPIONIC ACID
FORMUL      MP9    C14 H14 N6 O4

RESIDUE   MPA     53
CONECT      C1     4 C2   P1   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C8   C12  O1   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11  C14  H12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     2 C7   P1
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      O3     2 P1   H3
CONECT      H3     1 O3
END   
HET    MPA             53
HETNAM     MPA (1R)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPA    C16 H33 O3 P1

RESIDUE   MPB     19
CONECT      C      3 O1   O2   C1
CONECT      O1     1 C
CONECT      O2     2 C    CM
CONECT      CM     4 O2   HM1  HM2  HM3
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    MPB             19
HETNAM     MPB 4-HYDROXY-BENZOIC ACID METHYL ESTER
FORMUL      MPB    C8 H8 O3

RESIDUE   MPC     53
CONECT      C1     4 C2   P1   H11 H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C8   C12  O1   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11  C14  H12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     2 C7   P1
CONECT      O2     1 P1
CONECT      P1     4 C1   O1   O2   O3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      O3     2 P1   H3
CONECT      H3     1 O3
END   
HET    MPC             53
HETNAM     MPC (1S)-MENTHYL HEXYL PHOSPHONATE GROUP
FORMUL      MPC    C16 H33 O3 P1

RESIDUE   MPD     22
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   HO2
CONECT      CM     4 C2   HM1  HM2  HM3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   H51  H52  H53
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HO2    1 O2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    MPD             22
HETNAM     MPD (4S)-2-METHYL-2,4-PENTANEDIOL
FORMUL      MPD    C6 H14 O2

RESIDUE   MPE     32
CONECT      O9     1 C7
CONECT      C7     3 O9   O8   C6
CONECT      O8     2 C7   H8
CONECT      C6     4 C7   N5   C10  H6
CONECT      N5     3 C6   O4   H5
CONECT      O4     2 N5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     2 C2   H1
CONECT      C10    3 C6   C11  C14
CONECT      C11    3 C10  N12  H11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C15  C14
CONECT      C15    3 C13  C16  H15
CONECT      C14    3 C10  C13  C18
CONECT      C18    3 C14  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H8     1 O8
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 S1
CONECT      H11    1 C11
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    MPE             32
HETNAM     MPE (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
FORMUL      MPE    C12 H14 N2 O3 S1

RESIDUE   MPG     65
CONECT      C2     4 C3   C1   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   H82  H81
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17 H183 H182 H181
CONECT      O1     2 C1   CX3
CONECT      C1     4 C2   O1  H12A  H11
CONECT      O11    1 CX3
CONECT      CXD    4 O2   C21  CX3  H12
CONECT      O2     2 CXD  H2
CONECT      C21    4 CXD  O3  H212 H211
CONECT      O3     2 C21  H3
CONECT      CX3    3 O1   O11  CXD
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H12A    1 C1
CONECT      H11    1 C1
CONECT      H12    1 CXD
CONECT      H2     1 O2
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT      H3     1 O3
END   
HET    MPG             65
HETNAM     MPG 1-MONOOLEOYL-RAC-GLYCEROL
FORMUL      MPG    C21 H40 O4

RESIDUE   MPH     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      P      4 CA   O1   O2   O3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    MPH             22
HETSYN     MPH METHIONINE PHOSPHONATE
HETNAM     MPH (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHONIC ACID
FORMUL      MPH    C4 H12 N1 O3 P1 S1

RESIDUE   MPI     16
CONECT      N1     3 C2   C6   C9
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 N1   C8   H9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    MPI             16
HETNAM     MPI IMIDAZO[1,2-A]PYRIDINE
FORMUL      MPI    C7 H7 N2 1+

RESIDUE   MPJ     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      P      4 CA   O1   O2   HP
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
CONECT      HP     1 P
END   
HET    MPJ             21
HETSYN     MPJ METHIONINE PHOSPHINATE
HETNAM     MPJ (1-AMINO-3-METHYLSULFANYL-PROPYL)-PHOSPHINIC ACID
FORMUL      MPJ    C4 H12 N1 O2 P1 S1

RESIDUE   MPK     25
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   O8
CONECT      C3     3 C2   C4   C6
CONECT      C4     4 C3   O5   H4   H5
CONECT      O5     2 C4   H6
CONECT      C6     3 C3   N7   C9
CONECT      N7     2 C6   O8
CONECT      O8     2 C2   N7
CONECT      C9     3 C6   C10  C14
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C14  H10
CONECT      C14    3 C9   C13  H11
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 O5
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
END   
HET    MPK             25
HETNAM     MPK (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol
FORMUL      MPK    C11 H11 N1 O2

RESIDUE   MPL     30
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5   H51  H52
CONECT      C5     3 C5A  C6   C4
CONECT      N1     3 C1   C6   C2
CONECT      C1     4 N1   H11  H12  H13
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H21  H22  H23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O    H
CONECT      O      1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H6     1 C6
CONECT      H21    1 C2A
CONECT      H22    1 C2A
CONECT      H23    1 C2A
CONECT      HO3    1 O3
CONECT      H      1 C4A
END   
HET    MPL             30
HETNAM     MPL N-METHYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      MPL    C9 H13 N1 O6 P1 1+

RESIDUE   MPM     44
CONECT      C4     3 C3   C5   C4A
CONECT      C3     3 C4   C2   O1
CONECT      C5     3 C4   C6   C5A
CONECT      C4A    3 C4   N2  H4AC
CONECT      C2     3 C3   N1   C2A
CONECT      C6     3 C5   N1   HC6
CONECT      O1     2 C3   HO1
CONECT      C5A    4 C5   O2  H5A1 H5A2
CONECT      N2     2 C4A  C
CONECT      N1     2 C2   C6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      O2     2 C5A  P1
CONECT      C      4 N2   CA2  CA1  P2
CONECT      P1     4 O2   O3   O5   O4
CONECT      CA2    4 C    CA3 HA21 HA22
CONECT      CA1    4 C   HA11 HA12 HA13
CONECT      P2     4 C    O8   O6   O7
CONECT      O3     1 P1
CONECT      O5     2 P1   HO5
CONECT      O4     2 P1   HO4
CONECT      O8     2 P2   HO8
CONECT      O6     2 P2   HO6
CONECT      O7     1 P2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT     H4AC    1 C4A
CONECT      HC6    1 C6
CONECT      HO1    1 O1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT      HO5    1 O5
xxCONECT      HO4    1 O4
xxCONECT      HO8    1 O8
xxCONECT      HO6    1 O6
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    MPM             44
HETNAM     MPM (1R)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METH
HETNAM   2 MPM YL]PYRIDIN-4-YL}METHYLENE)AMINO]-1-METHYLPROPYLPHOSPHON
HETNAM   3 MPM IC ACID
FORMUL      MPM    C12 H20 N2 O8 P2

RESIDUE   MPN     36
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  O4'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O4'    2 P    C4'
CONECT      C4'    4 O4'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    3 C3'  S2'  C1'
CONECT      S2'    1 C2'
CONECT      O3'    2 C3'  C7
CONECT      C7     4 O3'  C6   N8   H7
CONECT      C6     4 C7   C1'  N5   H6
CONECT      C1'    3 C2'  C6   S1'
CONECT      S1'    1 C1'
CONECT      N5     3 C6   C9   H5
CONECT      N8     3 C7   C10  H8
CONECT      C10    3 N8   C9   N1
CONECT      C9     3 N5   C10  C4
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C10  C2   H1
CONECT      N2     3 C2   H21  H22
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H3'    1 C3'
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H8     1 N8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    MPN             36
HETNAM     MPN PHOSPHORIC ACID MONO-(2-AMINO-4-OXO-5,6-DITHIOXO-1,5,6,
HETNAM   2 MPN 7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTH
HETNAM   3 MPN RACEN-7-YLMETHYL) ESTER
FORMUL      MPN    C10 H12 N5 O6 P1 S2

RESIDUE   MPO     28
CONECT      S1     4 O1   O2   C1   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O4     2 C5   C6
CONECT      N1     3 C3   C4   C7
CONECT      C1     4 S1   C2   H11  H12
CONECT      O3     2 S1   HO3
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 N1   C2   H31  H32
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 O4   C4   H51  H52
CONECT      C6     4 O4   C7   H61  H62
CONECT      C7     4 N1   C6   H71  H72
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    MPO             28
HETNAM     MPO 3[N-MORPHOLINO]PROPANE SULFONIC ACID
FORMUL      MPO    C7 H15 N1 O4 S1

RESIDUE   MPP     29
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  OEA  CZ
CONECT      OEA    2 CE1  CEA
CONECT      CEA    4 OEA HEA1 HEA2 HEA3
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OZA
CONECT      OZA    2 CZ   CZA
CONECT      CZA    4 OZA HZA1 HZA2 HZA3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT     HEA1    1 CEA
CONECT     HEA2    1 CEA
CONECT     HEA3    1 CEA
CONECT      HE2    1 CE2
CONECT     HZA1    1 CZA
CONECT     HZA2    1 CZA
CONECT     HZA3    1 CZA
END   
HET    MPP             29
HETNAM     MPP 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID
FORMUL      MPP    C11 H14 O4

RESIDUE   MPQ     23
CONECT      N      3 CM   CA   H
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      CA     4 N    CG   C    HA1
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA1    1 CA
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT      HXT    1 OXT
END   
HET    MPQ             23
HETSYN     MPQ METHYLAMINO-PHENYL-ACETIC ACID
HETNAM     MPQ N-METHYL-ALPHA-PHENYL-GLYCINE
FORMUL      MPQ    C9 H11 N1 O2

RESIDUE   MPR     11
CONECT      C1     3 O    C2   H1
CONECT      O      1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   S3   H31  H32
CONECT      S3     2 C3   HS3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HS3    1 S3
END   
HET    MPR             11
HETNAM     MPR 2-MERCAPTO-PROPION ALDEHYDE
FORMUL      MPR    C3 H6 O1 S1

RESIDUE   MPS      9
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      P      4 CM   O1   O2   H
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H      1 P
xxCONECT      HO2    1 O2
END   
HET    MPS              9
HETNAM     MPS METHYLPHOSPHINIC ACID
FORMUL      MPS    C1 H5 O2 P1

RESIDUE   MPT     12
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
CONECT      HXT    1 OXT
END   
HET    MPT             12
HETNAM     MPT BETA-MERCAPTOPROPIONIC ACID
FORMUL      MPT    C3 H6 O2 S1

RESIDUE   MPU     29
CONECT      N2     3 C1   C3   HN2
CONECT      C1     3 N2   O11  C10
CONECT      O11    1 C1
CONECT      C10    3 C1   N9   C5
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   C16
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C10  N6   N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  H131 H132
CONECT      C16    4 C8   O21  C26  H16
CONECT      O21    2 C16  H21
CONECT      C26    4 C16  O22  C28  H26
CONECT      O22    2 C26  H22
CONECT      C28    4 C26  O24 H281 H282
CONECT      O24    2 C28  H24
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H26    1 C26
CONECT      H22    1 O22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 O24
END   
HET    MPU             29
HETSYN     MPU 2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H
HETSYN   2 MPU )-ONE
HETNAM     MPU D-MONAPTERIN
FORMUL      MPU    C9 H11 N5 O4

RESIDUE   MPV     21
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   N3   N12
CONECT      N3     3 C2   N4   C11
CONECT      N4     2 N3   C5
CONECT      C5     3 C1   N4   C6
CONECT      C6     3 C5   S7   C10
CONECT      S7     2 C6   C8
CONECT      C8     3 S7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      C11    4 N3   H11 H11A H11B
CONECT      N12    3 C2  HN12 HN1A
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
END   
HET    MPV             21
HETNAM     MPV 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
FORMUL      MPV    C8 H9 N3 S1

RESIDUE   MPW     33
CONECT      O      2 C11  C12
CONECT      C1     3 C2   N4   C5
CONECT      N1     2 C4   C5
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C5   C6   HN2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C8   C9
CONECT      C4     3 N1   C3   H4
CONECT      N4     2 C1   C6
CONECT      C5     3 C1   N1   N2
CONECT      C6     3 N2   N4   C14
CONECT      C7     4 C8   C14  H7   H7A
CONECT      C8     3 N3   C7   C13
CONECT      C9     3 N3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O    C10  C13
CONECT      C12    4 O    H12 H12A H12B
CONECT      C13    3 C8   C11  H13
CONECT      C14    4 C6   C7   H14 H14A
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    MPW             33
HETNAM     MPW 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyr
HETNAM   2 MPW idine
FORMUL      MPW    C14 H14 N4 O1

RESIDUE   MPX     40
CONECT      C1     3 C2   C6   S7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 C4   C16  H10
CONECT      C16    3 N10  S25  N17
CONECT      S25    1 C16
CONECT      N17    3 C16  N18  H17
CONECT      N18    3 N17  C23  C19
CONECT      C23    4 N18  C22 H231 H232
CONECT      C22    4 C23  N21 H221 H222
CONECT      N21    3 C22  C24  C20
CONECT      C24    4 N21 H241 H242 H243
CONECT      C20    4 N21  C19 H201 H202
CONECT      C19    4 N18  C20 H191 H192
CONECT      S7     4 C1   N15  O14  O13
CONECT      N15    3 S7  H151 H152
CONECT      O14    1 S7
CONECT      O13    1 S7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 N10
CONECT      H17    1 N17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    MPX             40
HETNAM     MPX 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)
HETNAM   2 MPX BENZENESULFONAMIDE
FORMUL      MPX    C12 H19 N5 O2 S2

RESIDUE   MPY     68
CONECT      N1     3 C15  C16  C25
CONECT      N2     2 N4   C13
CONECT      C3     3 N4   N5   C14
CONECT      N4     2 N2   C3
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   C7   O8
CONECT      C7     3 C6   C9   C12
CONECT      O8     1 C6
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C24  H10
CONECT      C11    3 C12  C24  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 N2   C14  C16
CONECT      C14    3 C3   C13  C15
CONECT      C15    3 N1   C14  H15
CONECT      C16    3 N1   C13  H16
CONECT      N17    3 C18  C22  C24
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20 H231 H232 H233
CONECT      C24    3 C10  C11  N17
CONECT      C25    3 N1   O26  N30
CONECT      O26    1 C25
CONECT      C27    3 C28  C29  N30
CONECT      C28    3 C27  C31  C32
CONECT      C29    3 C27  C33  C34
CONECT      N30    3 C25  C27  H30
CONECT      C31    3 C28  C35  H31
CONECT      C32    4 C28  C36 H321 H322
CONECT      C33    3 C29  C35  H33
CONECT      C34    4 C29  C37 H341 H342
CONECT      C35    3 C31  C33  H35
CONECT      C36    4 C32 H361 H362 H363
CONECT      C37    4 C34 H371 H372 H373
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H30    1 N30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    MPY             68
HETNAM     MPY (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-Y
HETNAM   2 MPY L)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMID
HETNAM   3 MPY E
FORMUL      MPY    C28 H31 N7 O2

RESIDUE   MPZ     65
CONECT      O16    1 C15
CONECT      C15    3 O16  C14  N17
CONECT      C14    3 C15  C13  C11
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C09  H12
CONECT      C11    3 C14  C10  H11
CONECT      C10    3 C11  C09  H10
CONECT      C09    3 C12  C10  C08
CONECT      C08    4 C09  N07 H081 H082
CONECT      N07    3 C08  C06  C04
CONECT      C06    4 N07  C05 H061 H062
CONECT      C05    4 C06  NP2 H051 H052
CONECT      C04    4 N07  C03 H041 H042
CONECT      C03    4 C04  NP2 H031 H032
CONECT      NP2    3 C05  C03  C01
CONECT      C01    4 NP2 H011 H012 H013
CONECT      N17    3 C15  C18  H17
CONECT      C18    3 N17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C23  H21
CONECT      C23    3 C21  C22  N24
CONECT      C22    3 C18  C23  H22
CONECT      N24    3 C23  C25  H24
CONECT      C25    3 N24  N26  N29
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  N29  C31
CONECT      N29    2 C25  C30
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C36    3 C32  C35  H36
CONECT      C35    3 C36  N34  H35
CONECT      N34    2 C35  C33
CONECT      C33    3 C31  N34  H33
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 N24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H33    1 C33
END   
HET    MPZ             65
HETSYN     MPZ 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINY
HETSYN   2 MPZ L)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
HETNAM     MPZ 4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-N-{3-[(4-PYRIDIN-3-Y
HETNAM   2 MPZ LPYRIMIDIN-2-YL)AMINO]PHENYL}BENZAMIDE
FORMUL      MPZ    C28 H29 N7 O1

RESIDUE   MQ0     48
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   C9   C20
CONECT      C9     3 C8   C10  N11
CONECT      C10    3 C1   C5   C9
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  C13 HC12
CONECT      C13    3 C12  C15 HC13
CONECT      C16    3 C15  C17  C22
CONECT      C15    3 C13  C16  C23
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C18  C21 HC19
CONECT      C20    4 C8   N19 H201 H202
CONECT      N19    3 C20 HN91 HN92
CONECT      C21    3 C19  C22 HC21
CONECT      C22    3 C16  C21 HC22
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25 HC24
CONECT      C25    3 C24  C26 HC25
CONECT      C26    3 C25  C27 HC26
CONECT      C27    3 C26  C28 HC27
CONECT      C28    3 C23  C27 HC28
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN91    1 N19
CONECT     HN92    1 N19
CONECT     HC21    1 C21
CONECT     HC22    1 C22
CONECT     HC24    1 C24
CONECT     HC25    1 C25
CONECT     HC26    1 C26
CONECT     HC27    1 C27
CONECT     HC28    1 C28
END   
HET    MQ0             48
HETSYN     MQ0 CYANOCINNOLINE
HETNAM     MQ0 (3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-DIPHENYL-ALLYLIDENE)
HETNAM   2 MQ0 -AMINE
FORMUL      MQ0    C24 H20 N4

RESIDUE   MQ1     35
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   H71  H72
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  O20
CONECT      N14    3 C5  H141 H142
CONECT      O20    2 C13  C22
CONECT      C22    3 O20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O32    2 C25  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    MQ1             35
HETNAM     MQ1 5-(4-METHOXYPHENOXY)-2,4-QUINAZOLINEDIAMINE
FORMUL      MQ1    C15 H14 N4 O2

RESIDUE   MQ7    112
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    MQ7            112
HETNAM     MQ7 MENAQUINONE-7
FORMUL      MQ7    C46 H64 O2

RESIDUE   MQ8    125
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43  C46 H441 H442
CONECT      C45    4 C43 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    3 C46  C48 H471
CONECT      C48    3 C47  C49  C50
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    MQ8            125
HETSYN     MQ8 2-METHYL-3-(3,7,11,15,19,23,27,31-OCTAMETHYL-DOTRIACONT
HETSYN   2 MQ8 A-2,6,10,14,18,22,26,30-OCTAENYL)-[1,4]NAPTHOQUINONE
HETNAM     MQ8 MENAQUINONE 8
FORMUL      MQ8    C51 H72 O2

RESIDUE   MQ9    138
CONECT      C5     3 C5M  C4   C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C4     3 C5   O4   C3
CONECT      O4     1 C4
CONECT      C3     3 C4   C2   C3A
CONECT      C2     3 C3   C1   C3D
CONECT      C1     3 C2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C5   C1   C7
CONECT      C3A    3 C3   C3B  H3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C2   C3C  H3D
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H103 H102 H101
CONECT      C11    4 C9   C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H153 H152 H151
CONECT      C16    4 C14  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H203 H202 H201
CONECT      C21    4 C19  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H253 H252 H251
CONECT      C26    4 C24  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H303 H302 H301
CONECT      C31    4 C29  C32 H312 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H353 H352 H351
CONECT      C36    4 C34  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H403 H402 H401
CONECT      C41    4 C39  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H453 H452 H451
CONECT      C46    4 C44  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H503 H502 H501
CONECT      C51    4 C49 H513 H512 H511
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT     H103    1 C10
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT     H203    1 C20
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT      H23    1 C23
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT      H38    1 C38
CONECT     H403    1 C40
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT      H43    1 C43
CONECT     H453    1 C45
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H503    1 C50
CONECT     H502    1 C50
CONECT     H501    1 C50
CONECT     H513    1 C51
CONECT     H512    1 C51
CONECT     H511    1 C51
END   
HET    MQ9            138
HETNAM     MQ9 MENAQUINONE-9
FORMUL      MQ9    C56 H80 O2

RESIDUE   MQA     44
CONECT      C1     4 C2   C9A  N2   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C5     3 C6   O5   C4A
CONECT      C6     3 C5   C7   CM6
CONECT      C7     3 C6   C8   O7
CONECT      C8     3 C7   O8   C8A
CONECT      C9     4 C10  C8A  C9A  H9
CONECT      C10    4 C9   O10  H10 H10A
CONECT      C11    3 O10  O11  N12
CONECT      O5     1 C5
CONECT      CM6    4 C6   HM6 HM6A HM6B
CONECT      O7     2 C7   C24
CONECT      C24    4 O7   H24 H24A H24B
CONECT      O8     1 C8
CONECT      C4A    3 C5   C8A  N4
CONECT      C8A    3 C8   C9   C4A
CONECT      N4     3 C3   C4A  C9A
CONECT      C9A    4 C1   C9   N4   O24
CONECT      O24    2 C9A  C25
CONECT      C25    4 O24  H25 H25A H25B
CONECT      N2     3 C1   C2   HN2
CONECT      O10    2 C10  C11
CONECT      O11    1 C11
CONECT      N12    3 C11 HN12 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HM6    1 CM6
CONECT     HM6A    1 CM6
CONECT     HM6B    1 CM6
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      HN2    1 N2
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
END   
HET    MQA             44
HETSYN     MQA Mitomycin A
HETNAM     MQA [(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1
HETNAM   2 MQA a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-
HETNAM   3 MQA a]indol-8-yl]methyl carbamate
FORMUL      MQA    C16 H19 N3 O6

RESIDUE   MQD     23
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   H2
CONECT      CM     4 C2   O6  HMC1 HMC2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      O6     2 CM   H6
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 O2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      H6     1 O6
END   
HET    MQD             23
HETNAM     MQD 2-METHYLPENTANE-1,2,4-TRIOL
FORMUL      MQD    C6 H14 O3

RESIDUE   MQI     23
CONECT      S      4 O1   O2   C8   HS1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C1     3 C2   N    H1
CONECT      C2     3 C1   C3   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S    C7   C9
CONECT      C9     3 C4   C8   N
CONECT      C10    4 C2  H101 H102 H103
CONECT      N      2 C1   C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HS1    1 S
END   
HET    MQI             23
HETNAM     MQI 8-HYDROSULFONYL-2-METHYLQUINOLINE
FORMUL      MQI    C10 H9 N1 O2 S1

RESIDUE   MQN     22
CONECT      CAA    4 CAI  H1   H2   H3
CONECT      CAI    3 CAA  NAH  CAC
CONECT      NAH    2 CAI  CAL
CONECT      CAL    3 NAH  CAF  CAK
CONECT      CAF    3 CAL  CAD  H4
CONECT      CAD    3 CAF  CAJ  H5
CONECT      CAJ    3 CAD  NAB  CAG
CONECT      NAB    3 CAJ  H6   H7
CONECT      CAG    3 CAJ  CAK  H8
CONECT      CAK    3 CAL  CAG  CAE
CONECT      CAE    3 CAK  CAC  H9
CONECT      CAC    3 CAI  CAE  H10
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAF
CONECT      H5     1 CAD
CONECT      H6     1 NAB
CONECT      H7     1 NAB
CONECT      H8     1 CAG
CONECT      H9     1 CAE
CONECT      H10    1 CAC
END   
HET    MQN             22
HETNAM     MQN 2-methylquinolin-6-amine
FORMUL      MQN    C10 H10 N2

RESIDUE   MQQ     83
CONECT      N3     3 C2   C4   C11
CONECT      O6     2 C3   C5
CONECT      C2     4 N3   C3  H21A  H22
CONECT      C3     4 O6   C2  H31A  H32
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 O6   C4  H51A  H52
CONECT      C11    3 N3   O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  CA   HN1
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   O2   O3
CONECT      CE     3 SD   CD1  CD2
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      O2     1 SD
CONECT      O3     1 SD
CONECT      CD1    3 CE   CX1  HD1
CONECT      CD2    3 CE   CX2  HD2
CONECT      CX1    3 CD1  CZ   HX1
CONECT      CX2    3 CD2  CZ   HX2
CONECT      CZ     3 CX1  CX2  HZ
CONECT      CM     4 CT   S1   HM1  HM2
CONECT      N2     3 C    CA1  HN2
CONECT      CA1    4 N2   CB3  CT   HA1
CONECT      CB3    4 CA1  CB2 HB31 HB32
CONECT      CG1    3 CDB  CDC  CB2
CONECT      CDB    3 CG1  CE1 HCD1
CONECT      CDC    3 CG1  CE2 HCD2
CONECT      CE1    3 CDB  CZ1  HE1
CONECT      CE2    3 CDC  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CB2    4 CB3  CG1 HB21 HB22
CONECT      CT     4 CM   CA1  HT1  HT2
CONECT      C1     3 C21  C6   H1
CONECT      C21    3 C1   C31  H21
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  S1
CONECT      C51    3 C41  C6   H51
CONECT      C6     3 C1   C51  H6
CONECT      S1     4 CM   C41  O11  O21
CONECT      O11    1 S1
CONECT      O21    1 S1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      HN1    1 N1
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HX1    1 CX1
CONECT      HX2    1 CX2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HN2    1 N2
CONECT      HA1    1 CA1
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HCD1    1 CDB
CONECT     HCD2    1 CDC
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      H1     1 C1
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H51    1 C51
CONECT      H6     1 C6
END   
HET    MQQ             83
HETNAM     MQQ N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]P
HETNAM   2 MQQ ROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLI
HETNAM   3 MQQ NE-4-CARBOXAMIDE
FORMUL      MQQ    C32 H39 N3 O7 S2

RESIDUE   MQR     36
CONECT      O1     1 C9
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C5     3 C1   C6   N2
CONECT      C6     3 C4   C5   N1
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   H4
CONECT      C8     3 C7   N2   H5
CONECT      N2     2 C5   C8
CONECT      C9     3 O1   C2   N3
CONECT      C10    4 C11  C14  H6   H7
CONECT      C11    4 C10  N3   H8   H9
CONECT      N3     3 C9   C11  C12
CONECT      C12    4 N3   C13  H10  H11
CONECT      C13    4 C12  C14  C15  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      C15    4 C13  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
END   
HET    MQR             36
HETNAM     MQR [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
FORMUL      MQR    C15 H17 N3 O1

RESIDUE   MQS     36
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C6   H3
CONECT      C5     3 C1   C6   N2
CONECT      C6     3 C4   C5   N1
CONECT      N1     2 C6   C7
CONECT      C7     3 N1   C8   H4
CONECT      C8     3 C7   N2   H5
CONECT      N2     2 C5   C8
CONECT      C9     3 C2   N3   O1
CONECT      C10    4 C11  C14  H6   H7
CONECT      C11    4 C10  N3   H8   H9
CONECT      N3     3 C9   C11  C12
CONECT      C12    4 N3   C13  H10  H11
CONECT      C13    4 C12  C14  C15  H12
CONECT      C14    4 C10  C13  H13  H14
CONECT      O1     1 C9
CONECT      C15    4 C13  H15  H16  H17
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C7
CONECT      H5     1 C8
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C15
CONECT      H17    1 C15
END   
HET    MQS             36
HETNAM     MQS [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
FORMUL      MQS    C15 H17 N3 O1

RESIDUE   MQT     47
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAS
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   CAN
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CAB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    1 CAB
CONECT      CAB    3 O3   OAA  CAC
CONECT      CAC    3 CAB  CAD  CAI
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAG    4 CAF  HAG HAGA HAGB
CONECT      CAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAC  CAH  HAI
CONECT      CAN    3 O2   OAO  CAP
CONECT      OAO    1 CAN
CONECT      CAP    4 CAN  HAP HAPA HAPB
CONECT      CAS    4 O1   HAS HASA HASB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
END   
HET    MQT             47
HETSYN     MQT methyl 2-O-acetyl-3-O-4-toluoyl-beta-D-talopyranoside
HETNAM     MQT methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyra
HETNAM   2 MQT noside
FORMUL      MQT    C17 H22 O8

RESIDUE   MQU     41
CONECT      C1     4 C2   C5   N24  H1
CONECT      C2     4 C1   O8   H21  H22
CONECT      O8     2 C2   C14
CONECT      C14    4 O8  H141 H142 H143
CONECT      C5     4 C1   O11  H51  H52
CONECT      O11    2 C5   C18
CONECT      C18    4 O11 H181 H182 H183
CONECT      N22    2 C27  C28
CONECT      N23    2 C28  C29
CONECT      N24    3 C1   C33  C34
CONECT      N25    3 C28 H251 H252
CONECT      N26    3 C29 H261 H262
CONECT      C27    3 N22  C30  C36
CONECT      C28    3 N22  N23  N25
CONECT      C29    3 N23  N26  C30
CONECT      C30    3 C27  C29  C31
CONECT      C31    3 C30  C32  C34
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 N24  C32  H33
CONECT      C34    3 N24  C31  C35
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C27  C35  H36
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    MQU             41
HETNAM     MQU 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] 
HETNAM   2 MQU QUINAZOLINE-1,3-DIAMINE
FORMUL      MQU    C15 H19 N5 O2

RESIDUE   MQY     48
CONECT      N1     3 C2   C3   C4
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   N7   O8
CONECT      C4     3 N1   C9   O10
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C2   C12  H6
CONECT      N7     3 C3   C9   C13
CONECT      O8     1 C3
CONECT      C9     4 C4   N7   C14  H9
CONECT      O10    1 C4
CONECT      C11    3 C5   C15  H11
CONECT      C12    3 C6   C15  H12
CONECT      C13    4 N7   C16  H13 H13A
CONECT      C14    4 C9   H14 H14A H14B
CONECT      C15    3 C11  C12  S17
CONECT      C16    3 C13  C18  C19
CONECT      S17    4 C15  C20  O21  O22
CONECT      C18    3 C16  C23  C24
CONECT      C19    3 C16  C25  H19
CONECT      C20    4 S17  F26  F27  F28
CONECT      O21    1 S17
CONECT      O22    1 S17
CONECT      C23    3 C18  N29  C30
CONECT      C24    3 C18  C31  H24
CONECT      C25    3 C19  N29  H25
CONECT      F26    1 C20
CONECT      F27    1 C20
CONECT      F28    1 C20
CONECT      N29    2 C23  C25
CONECT      C30    3 C23  C32  H30
CONECT      C31    3 C24  C32  H31
CONECT      C32    3 C30  C31  H32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    MQY             48
HETNAM     MQY (5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluorom
HETNAM   2 MQY ethyl)sulfonyl]phenyl}imidazolidine-2,4-dione
FORMUL      MQY    C21 H16 F3 N3 O4 S1

RESIDUE   MR0     84
CONECT      N1     3 C8   C15  HN1
CONECT      C4     3 C5   C8   C3
CONECT      C5     3 C4   C    H5
CONECT      C6     3 C    O    N
CONECT      C7     3 C2   N7A  O7B
CONECT      C8     3 N1   C4   O1
CONECT      C10    4 C13  N   H101 H102
CONECT      C13    4 C10  C14 H131 H132
CONECT      C15    4 N1   C17  C16  H15
CONECT      C17    4 C15  C28 H171 H172
CONECT      C20    3 C21  C19  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25  O3
CONECT      C26    3 C27  C31  F26
CONECT      C28    3 C17  C27  C29
CONECT      C      3 C5   C6   C1
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      O      1 C6
CONECT      N      3 C6   C10  C9
CONECT      C9     4 N    C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      O1     1 C8
CONECT      C16    4 C15  C18  O2   H16
CONECT      C18    4 C16  N2  H181 H182
CONECT      N2     3 C18  C19  HN2
CONECT      C19    4 C20  N2  H191 H192
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C20  C24  H25
CONECT      O3     2 C24  CO
CONECT      C27    3 C26  C28  H27
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  F30
CONECT      C31    3 C26  C30  H31
CONECT      O2     2 C16  HO2
CONECT      CO     4 O3   HO1 HO2A  HO3
CONECT      N7A    3 C7  H7A1 H7A2
CONECT      O7B    1 C7
CONECT      F30    1 C30
CONECT      F26    1 C26
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN2    1 N2
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      HO2    1 O2
CONECT      HO1    1 CO
CONECT     HO2A    1 CO
CONECT      HO3    1 CO
CONECT     H7A1    1 N7A
CONECT     H7A2    1 N7A
END   
HET    MR0             84
HETNAM     MR0 N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-ME
HETNAM   2 MR0 THOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3
HETNAM   3 MR0 ,5-TRICARBOXAMIDE
FORMUL      MR0    C33 H40 F2 N4 O5

RESIDUE   MR1     20
CONECT      C36    3 C35  C31  H36
CONECT      C35    3 C36  O39  C34
CONECT      O39    2 C35  C38
CONECT      C38    4 O39  O37 H381 H382
CONECT      O37    2 C38  C34
CONECT      C34    3 C35  O37  C33
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C36  C32  C30
CONECT      C30    4 C31  N   H301 H302
CONECT      N      3 C30  HN1  HN2
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    MR1             20
HETNAM     MR1 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
FORMUL      MR1    C8 H9 N1 O2

RESIDUE   MR2     46
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   N1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C2   C6   C10
CONECT      C12    4 C10  C13  C19  O1
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O3
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C12  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O4
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N1     3 C7   O5   O6
CONECT      O1     2 C1   C12
CONECT      O2     1 C1
CONECT      O3     2 C16  HO3
CONECT      O4     2 C22  HO4
CONECT      O5     1 N1
CONECT      O6     1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    MR2             46
HETSYN     MR2 MR20
HETNAM     MR2 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE
FORMUL      MR2    C24 H15 N1 O6

RESIDUE   MR3     13
CONECT      CAA    4 NAF HAA1 HAA2 HAA3
CONECT      NAF    3 CAA  CAD  CAE
CONECT      CAD    3 NAF  CAB  HAD
CONECT      CAB    3 CAD  CAC  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAE    3 NAF  CAC  HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
END   
HET    MR3             13
HETNAM     MR3 1-METHYL-1H-PYRROLE
FORMUL      MR3    C5 H7 N1

RESIDUE   MR4     31
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    3 CAA  CAH  CAO
CONECT      CAH    3 CAL  CAN  HAH
CONECT      CAO    3 CAL  OAC  CAM
CONECT      OAC    2 CAO HOAC
CONECT      CAM    3 CAO  CAB  CAI
CONECT      CAB    4 CAM HAB1 HAB2 HAB3
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAH  CAI  CAP
CONECT      CAP    3 CAN  OAK  NAJ
CONECT      OAK    2 CAP  CAR
CONECT      CAR    3 OAK  CAG  CAQ
CONECT      CAG    3 CAR  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAQ    3 CAR  CAF  NAJ
CONECT      NAJ    2 CAP  CAQ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT     HOAC    1 OAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    MR4             31
HETNAM     MR4 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL
FORMUL      MR4    C15 H13 N1 O2

RESIDUE   MR5     25
CONECT      CAH    3 CAL  CAN  HAH
CONECT      CAL    3 CAH  BR1  CAO
CONECT      BR1    1 CAL
CONECT      CAO    3 CAL  OAA  CAM
CONECT      OAA    2 CAO HOAA
CONECT      CAM    3 CAO  BR2  CAI
CONECT      BR2    1 CAM
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAH  CAI  CAP
CONECT      CAP    3 CAN  OAK  NAJ
CONECT      OAK    2 CAP  CAR
CONECT      CAR    3 OAK  CAG  CAQ
CONECT      CAG    3 CAR  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAQ    3 CAR  CAF  NAJ
CONECT      NAJ    2 CAP  CAQ
CONECT      HAH    1 CAH
CONECT     HOAA    1 OAA
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    MR5             25
HETSYN     MR5 2-(3,5-DIBROMO-4-HYDROXYPHENYL)BENZOXAZOLE
HETNAM     MR5 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL
FORMUL      MR5    C13 H7 Br2 N1 O2

RESIDUE   MR6     30
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    3 CAA  CAH  CAG
CONECT      CAH    3 CAL  CAN  HAH
CONECT      CAG    3 CAL  CAM  HAG
CONECT      CAM    3 CAG  CAB  CAI
CONECT      CAB    4 CAM HAB1 HAB2 HAB3
CONECT      CAI    3 CAM  CAN  HAI
CONECT      CAN    3 CAH  CAI  CAO
CONECT      CAO    3 CAN  OAK  NAJ
CONECT      OAK    2 CAO  CAQ
CONECT      CAQ    3 OAK  CAF  CAP
CONECT      CAF    3 CAQ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAP  HAE
CONECT      CAP    3 CAQ  CAE  NAJ
CONECT      NAJ    2 CAO  CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
END   
HET    MR6             30
HETNAM     MR6 2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE
FORMUL      MR6    C15 H13 N1 O1

RESIDUE   MR8    147
CONECT      O1     2 C1   C33
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N1   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   N1   H8   H9
CONECT      N1     3 C2   C6   C7
CONECT      C7     3 N1   O3   C8
CONECT      O3     1 C7
CONECT      C8     3 C7   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   C10  O5   O6
CONECT      C10    4 C9   C11  C42  H10
CONECT      C11    4 C10  C12  H11  H12
CONECT      C12    4 C11  C13  H13  H14
CONECT      C13    4 C12  O5   C14  H15
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   H16
CONECT      C42    4 C10  H17  H18  H19
CONECT      C14    4 C13  C15  H20  H21
CONECT      C15    4 C14  O7   C16  H22
CONECT      O7     2 C15  C49
CONECT      C49    4 O7   H23  H24  H25
CONECT      C16    3 C15  C43  C17
CONECT      C43    4 C16  H26  H27  H28
CONECT      C17    3 C16  C18  H29
CONECT      C18    3 C17  C19  H30
CONECT      C19    3 C18  C20  H31
CONECT      C20    3 C19  C21  H32
CONECT      C21    3 C20  C22  H33
CONECT      C22    4 C21  C44  C23  H34
CONECT      C44    4 C22  H35  H36  H37
CONECT      C23    4 C22  C24  H38  H39
CONECT      C24    4 C23  C45  C25  H40
CONECT      C45    4 C24  H41  H42  H43
CONECT      C25    3 C24  O8   C26
CONECT      O8     1 C25
CONECT      C26    4 C25  O9   C27  H44
CONECT      O9     2 C26  C50
CONECT      C50    4 O9   H45  H46  H47
CONECT      C27    4 C26  O10  C28  H48
CONECT      O10    2 C27  C53
CONECT      C53    4 O10  H49  H50  H51
CONECT      C28    3 C27  C46  C29
CONECT      C46    4 C28  H52  H53  H54
CONECT      C29    3 C28  C30  H55
CONECT      C30    4 C29  C47  C31  H56
CONECT      C47    4 C30  H57  H58  H59
CONECT      C31    3 C30  O11  C32
CONECT      O11    1 C31
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 O1   C32  C34  H62
CONECT      C34    4 C33  C48  C35  H63
CONECT      C48    4 C34  H64  H65  H66
CONECT      C35    4 C34  C36  H67  H68
CONECT      C36    4 C35  C37  C41  H69
CONECT      C37    4 C36  C38  H70  H71
CONECT      C38    4 C37  O12  C39  H72
CONECT      O12    2 C38  C51
CONECT      C51    4 O12  H73  H74  H75
CONECT      C39    4 C38  O13  C40  H76
CONECT      O13    2 C39  H77
CONECT      C40    4 C39  C41  H78  H79
CONECT      C41    4 C36  C40  H80  H81
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 O6
CONECT      H17    1 C42
CONECT      H18    1 C42
CONECT      H19    1 C42
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C49
CONECT      H24    1 C49
CONECT      H25    1 C49
CONECT      H26    1 C43
CONECT      H27    1 C43
CONECT      H28    1 C43
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C21
CONECT      H34    1 C22
CONECT      H35    1 C44
CONECT      H36    1 C44
CONECT      H37    1 C44
CONECT      H38    1 C23
CONECT      H39    1 C23
CONECT      H40    1 C24
CONECT      H41    1 C45
CONECT      H42    1 C45
CONECT      H43    1 C45
CONECT      H44    1 C26
CONECT      H45    1 C50
CONECT      H46    1 C50
CONECT      H47    1 C50
CONECT      H48    1 C27
CONECT      H49    1 C53
CONECT      H50    1 C53
CONECT      H51    1 C53
CONECT      H52    1 C46
CONECT      H53    1 C46
CONECT      H54    1 C46
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C47
CONECT      H58    1 C47
CONECT      H59    1 C47
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C34
CONECT      H64    1 C48
CONECT      H65    1 C48
CONECT      H66    1 C48
CONECT      H67    1 C35
CONECT      H68    1 C35
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H71    1 C37
CONECT      H72    1 C38
CONECT      H73    1 C51
CONECT      H74    1 C51
CONECT      H75    1 C51
CONECT      H76    1 C39
CONECT      H77    1 O13
CONECT      H78    1 C40
CONECT      H79    1 C40
CONECT      H80    1 C41
CONECT      H81    1 C41
END   
HET    MR8            147
HETSYN     MR8 (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34
HETSYN   2 MR8 aS)-27-hydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methox
HETSYN   3 MR8 ycyclohexyl]propan-2-yl}-9,10,21-trimethoxy-6,8,12,14,2
HETSYN   4 MR8 0,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,3
HETSYN   5 MR8 3,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]
HETSYN   6 MR8 oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-penton
HETSYN   7 MR8 e 28-O-Methylrapamycin
HETNAM     MR8 28-O-Methylrapamycin
FORMUL      MR8    C52 H81 N1 O13

RESIDUE   MR9     68
CONECT      C26    4 C27  N6  H261 H262
CONECT      C27    4 C26  O3  H271 H272
CONECT      O3     2 C27  C28
CONECT      C28    4 O3   C29 H281 H282
CONECT      C29    4 C28  N6  H291 H292
CONECT      N6     3 C26  C29  C20
CONECT      C20    3 N6   C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C25  C24
CONECT      C25    4 C23  F2   F3   F1
CONECT      F2     1 C25
CONECT      F3     1 C25
CONECT      F1     1 C25
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N4
CONECT      N4     3 C19  C17  HN4
CONECT      C17    3 N4   O2   C12
CONECT      O2     1 C17
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C10
CONECT      C16    4 C15 H161 H162 H163
CONECT      C10    3 C11  C15  O1
CONECT      O1     2 C10  C9
CONECT      C9     3 O1   N3   C5
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C9   C6   C2
CONECT      C2     3 C5   N1   C3
CONECT      N1     2 C2   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N2   H4
CONECT      N2     2 C4   C1
CONECT      C1     3 N1   N2   N5
CONECT      N5     3 C1   C18  HN5
CONECT      C18    4 N5  H181 H182 H183
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN4    1 N4
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    MR9             68
HETNAM     MR9 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2
HETNAM   2 MR9 -YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]
HETNAM   3 MR9 BENZAMIDE
FORMUL      MR9    C29 H27 F3 N6 O3

RESIDUE   MRA     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   F3
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     2 C7   H8
CONECT      N1     3 C3   C9   HN1
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  F2
CONECT      C14    3 C9   C13  F1
CONECT      F1     1 C14
CONECT      F2     1 C13
CONECT      C15    3 C10  O1   N2
CONECT      O1     1 C15
CONECT      N2     3 C15  O2   HN2
CONECT      O2     2 N2   C16
CONECT      C16    4 O2   C17 H161 H162
CONECT      C17    4 C16  O3  H171 H172
CONECT      O3     2 C17  HO3
CONECT      F3     1 C2
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN2    1 N2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
END   
HET    MRA             38
HETNAM     MRA 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-H
HETNAM   2 MRA YDROXYETHOXY)BENZAMIDE
FORMUL      MRA    C17 H13 F3 N2 O3

RESIDUE   MRC     79
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   C16  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10  C12  O10  H11
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C3  H151 H152 H153
CONECT      C16    4 C8   O5  H161 H162
CONECT      C1'    3 O1P  O1Q  C2'
CONECT      O1P    2 C1' HOP1
CONECT      O1Q    1 C1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  O1A H9'1 H9'2
CONECT      O1A    2 C1   C9'
CONECT      O1B    1 C1
CONECT      O5     2 C5   C16
CONECT      O7     2 C7   HO7
CONECT      O6     2 C6   HO6
CONECT      O10    2 C10  C11
CONECT      C17    4 C12 H171 H172 H173
CONECT      O13    2 C13 HO13
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HOP1    1 O1P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT      HO7    1 O7
CONECT      HO6    1 O6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     HO13    1 O13
END   
HET    MRC             79
HETSYN     MRC PSEUDOMONIC ACID
HETNAM     MRC MUPIROCIN
FORMUL      MRC    C26 H44 O9

RESIDUE   MRD     22
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   O2   CM   C3
CONECT      O2     2 C2   H2
CONECT      CM     4 C2  HMC1 HMC2 HMC3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 O2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
END   
HET    MRD             22
HETNAM     MRD (4R)-2-METHYLPENTANE-2,4-DIOL
FORMUL      MRD    C6 H14 O2

RESIDUE   MRE     35
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N10
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   OXT  O
CONECT      CHX    4 N10 HHX1 HHX2 HHX3
CONECT      CHZ    4 N10 HHZ1 HHZ2 HHZ3
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N10    3 C4'  CHX  CHZ
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      HXT    1 OXT
CONECT     HHX1    1 CHX
CONECT     HHX2    1 CHX
CONECT     HHX3    1 CHX
CONECT     HHZ1    1 CHZ
CONECT     HHZ2    1 CHZ
CONECT     HHZ3    1 CHZ
END   
HET    MRE             35
HETSYN     MRE METHYL RED
HETNAM     MRE 2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID
FORMUL      MRE    C15 H15 N3 O2

RESIDUE   MRG     47
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N2
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N2     3 C2   C21  H21
CONECT      C21    4 N2   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  S24 H231 H232
CONECT      S24    2 C23  H24
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H21    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 S24
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MRG             47
HETNAM     MRG N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHAT
HETNAM   2 MRG E
FORMUL      MRG    C13 H20 N5 O7 P1 S1

RESIDUE   MRK     35
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 S1   N4   N6
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C10
CONECT      O8     1 C7
CONECT      C9     3 C10  C15  N23
CONECT      C10    3 C7   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  S16
CONECT      C13    3 C12  F14  C15
CONECT      F14    1 C13
CONECT      C15    3 C9   C13  H15
CONECT      S16    2 C12  C18
CONECT      N17    3 C18  C21  C22
CONECT      C18    3 S16  N17  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 N17  C20  H21
CONECT      C22    4 N17 H221 H222 H223
CONECT      N23    3 C9  H231 H232
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    MRK             35
HETNAM     MRK 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL
HETNAM   2 MRK ]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
FORMUL      MRK    C14 H12 F1 N5 O1 S2

RESIDUE   MRM     22
CONECT      NB     3 CM1 HNB1 HNB2
CONECT      CM1    4 NB   CM2  CM5  HM1
CONECT      CM2    4 CM1  CM3 HM21 HM22
CONECT      CM5    4 CM1  CM4 HM51 HM52
CONECT      CM3    4 CM2  NM  HM31 HM32
CONECT      NM     3 CM3  CM4  C
CONECT      CM4    4 CM5  NM  HM41 HM42
CONECT      C      3 NM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HM1    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT      HXT    1 OXT
END   
HET    MRM             22
HETNAM     MRM 4-AMINOPIPERIDINE-1-CARBOXYLIC ACID
FORMUL      MRM    C6 H12 N2 O2

RESIDUE   MRN     39
CONECT      N      3 C8   C9   HN
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   C7
CONECT      O2     2 C11  C15
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O1   C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O2   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 O2   C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    MRN             39
HETSYN     MRN 2-Methyl-N-(3-isopropoxy-phenyl)-benzamide
HETNAM     MRN 2-methyl-N-[3-(1-methylethoxy)phenyl]benzamide
FORMUL      MRN    C17 H19 N1 O2

RESIDUE   MRO     31
CONECT      OAA    1 CAN
CONECT      CAN    3 OAA  OAD  CAQ
CONECT      OAD    2 CAN  H1
CONECT      CAQ    3 CAN  NAL  CAP
CONECT      NAL    3 CAQ  CAR  H13
CONECT      CAR    3 NAL  OAB  NAM
CONECT      OAB    1 CAR
CONECT      NAM    3 CAR  CAS  H2
CONECT      CAS    3 NAM  OAC  CAP
CONECT      OAC    1 CAS
CONECT      CAP    3 CAQ  CAS  CAK
CONECT      CAK    4 CAP  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAO  H6   H7
CONECT      CAO    3 CAJ  CAH  CAI
CONECT      CAH    3 CAO  CAF  H8
CONECT      CAF    3 CAH  CAE  H9
CONECT      CAE    3 CAF  CAG  H10
CONECT      CAG    3 CAE  CAI  H11
CONECT      CAI    3 CAO  CAG  H12
CONECT      H1     1 OAD
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAH
CONECT      H9     1 CAF
CONECT      H10    1 CAE
CONECT      H11    1 CAG
CONECT      H12    1 CAI
CONECT      H13    1 NAL
END   
HET    MRO             31
HETNAM     MRO 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidin
HETNAM   2 MRO e-4-carboxylic acid
FORMUL      MRO    C13 H12 N2 O4

RESIDUE   MRP     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 O3   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   C7
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    MRP             26
HETNAM     MRP 3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE
FORMUL      MRP    C7 H14 O5

RESIDUE   MRR    128
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O8A  O9A  O3B
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H201 H202
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H181 H182 H183
CONECT      CEP    4 CBP H191 H192 H193
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P H171 H172
CONECT      C6P    4 C7P  C5P H161 H162
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H11  H12
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H201    1 CCP
CONECT     H202    1 CCP
CONECT     H181    1 CDP
CONECT     H182    1 CDP
CONECT     H183    1 CDP
CONECT     H191    1 CEP
CONECT     H192    1 CEP
CONECT     H193    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT     H171    1 C7P
CONECT     H172    1 C7P
CONECT     H161    1 C6P
CONECT     H162    1 C6P
CONECT      HN4    1 N4P
CONECT      H11    1 C3P
CONECT      H12    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MRR            128
HETSYN     MRR [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-METHYLTETRAD
HETSYN   2 MRR ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO
HETSYN   3 MRR XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY
HETSYN   4 MRR -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO
HETSYN   5 MRR NIC ACID
HETNAM     MRR (R)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRR    C36 H64 N7 O17 P3 S1

RESIDUE   MRS    128
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O8A  O9A  O3B
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H3
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H4
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HN61 HN62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A  HO2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A  HO5
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP H201 H202
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H181 H182 H183
CONECT      CEP    4 CBP H191 H192 H193
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  H1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P H171 H172
CONECT      C6P    4 C7P  C5P H161 H162
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H11  H12
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C14 H121 H122
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H3     1 O2B
CONECT      H1'    1 C1B
CONECT      H4     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H8     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO2    1 O2A
xxCONECT      HO5    1 O5A
CONECT     H201    1 CCP
CONECT     H202    1 CCP
CONECT     H181    1 CDP
CONECT     H182    1 CDP
CONECT     H183    1 CDP
CONECT     H191    1 CEP
CONECT     H192    1 CEP
CONECT     H193    1 CEP
CONECT      H10    1 CAP
CONECT      H1     1 OAP
CONECT      HN8    1 N8P
CONECT     H171    1 C7P
CONECT     H172    1 C7P
CONECT     H161    1 C6P
CONECT     H162    1 C6P
CONECT      HN4    1 N4P
CONECT      H11    1 C3P
CONECT      H12    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MRS            128
HETSYN     MRS [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-METHYLTETRAD
HETSYN   2 MRS ECANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDRO
HETSYN   3 MRS XY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY
HETSYN   4 MRS -PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHO
HETSYN   5 MRS NIC ACID
HETNAM     MRS (S)-2-METHYLMYRISTOYL-COENZYME A
FORMUL      MRS    C36 H64 N7 O17 P3 S1

RESIDUE   MRT    141
CONECT      O1     1 C17
CONECT      O2     2 C3   C17
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C16  H8
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 C5   C14  C16
CONECT      C16    3 C8   C15  H16
CONECT      C17    3 O1   O2   N28
CONECT      C18    4 C19  N37  H18 H18A
CONECT      C19    3 C18  O20  C21
CONECT      O20    1 C19
CONECT      C21    4 C19  C22  N28  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C17  C21  C29
CONECT      C29    4 N28  H29 H29A H29B
CONECT      O30    1 C31
CONECT      C31    3 O30  C32  N38
CONECT      C32    4 C31  C33  N37  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C36    4 C34  H36 H36A H36B
CONECT      N37    3 C18  C32 HN37
CONECT      N38    3 C31  C39 HN38
CONECT      C39    4 N38  C40  C44  H39
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41 HO42
CONECT      O43    1 C41
CONECT      C44    3 C39  O45  N46
CONECT      O45    1 C44
CONECT      N46    3 C44  C47 HN46
CONECT      C47    4 N46  C48  C54  H47
CONECT      C48    4 C47  C49  C53  H48
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C48  C52  H53 H53A
CONECT      C54    3 C47  O55  N56
CONECT      O55    1 C54
CONECT      N56    3 C54  C57 HN56
CONECT      C57    4 N56  C58  C62  H57
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    3 C58  O60  O61
CONECT      O60    2 C59 HO60
CONECT      O61    1 C59
CONECT      C62    3 C57  O63  N64
CONECT      O63    1 C62
CONECT      N64    3 C62  C65 HN64
CONECT      C65    4 N64  C66  C69  H65
CONECT      C66    3 C65  O67  O68
CONECT      O67    1 C66
CONECT      O68    2 C66 HO68
CONECT      C69    4 C65  C70  H69 H69A
CONECT      C70    3 C69  C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT     HN37    1 N37
CONECT     HN38    1 N38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HO42    1 O42
CONECT     HN46    1 N46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     HN56    1 N56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     HO60    1 O60
CONECT     HN64    1 N64
CONECT      H65    1 C65
CONECT     HO68    1 O68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H71    1 C71
CONECT      H72    1 C72
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
END   
HET    MRT            141
HETNAM     MRT (5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymeth
HETNAM   2 MRT yl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-met
HETNAM   3 MRT hylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,1
HETNAM   4 MRT 1,14,17,20-hexaazadocosan-22-oic acid
FORMUL      MRT    C56 H66 N6 O13

RESIDUE   MRU     28
CONECT      O3P    1 P1
CONECT      P1     4 O3P  O1P  O2P  O1
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   S1   H51  H52
CONECT      S1     2 C5   C6
CONECT      C6     4 S1   H61  H62  H63
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    MRU             28
HETNAM     MRU 5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE
FORMUL      MRU    C6 H13 O7 P1 S1

RESIDUE   MRV     78
CONECT      F1     1 C18
CONECT      O1     1 C16
CONECT      C1     4 N1   C5   C6   H1
CONECT      N1     3 C1   C4   C7
CONECT      C10    4 C12  N2   H2   H3
CONECT      C11    4 C19  C20  C4   H4
CONECT      C12    4 C10  C13  H5   H6
CONECT      C13    4 C12  C15  N5   H7
CONECT      C14    4 C7   H8   H9   H10
CONECT      C15    3 C13  C25  C26
CONECT      C16    3 O1   C17  N5
CONECT      C17    4 C16  C21  C22  H11
CONECT      C18    4 F1   F2   C23  C24
CONECT      C19    4 C11  H12  H13  H14
CONECT      F2     1 C18
CONECT      N2     3 C10  C2   C3
CONECT      C2     4 N2   C5   C8   H16
CONECT      C20    4 C11  H17  H18  H19
CONECT      C21    4 C17  C23  H20  H21
CONECT      C22    4 C17  C24  H22  H23
CONECT      C23    4 C18  C21  H24  H25
CONECT      C24    4 C18  C22  H26  H27
CONECT      C25    3 C15  C27  H28
CONECT      C26    3 C15  C28  H29
CONECT      C27    3 C25  C29  H30
CONECT      C28    3 C26  C29  H31
CONECT      C29    3 C27  C28  H32
CONECT      C3     4 N2   C6   C9   H33
CONECT      N3     2 C4   N4
CONECT      C4     3 N1   C11  N3
CONECT      N4     2 N3   C7
CONECT      N5     3 C13  C16  H34
CONECT      C5     4 C1   C2   H35  H36
CONECT      C6     4 C1   C3   H37  H38
CONECT      C7     3 N1   C14  N4
CONECT      C8     4 C2   C9   H39  H40
CONECT      C9     4 C3   C8   H41  H42
CONECT      H1     1 C1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C14
CONECT      H11    1 C17
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H16    1 C2
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C23
CONECT      H26    1 C24
CONECT      H27    1 C24
CONECT      H28    1 C25
CONECT      H29    1 C26
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C3
CONECT      H34    1 N5
CONECT      H35    1 C5
CONECT      H36    1 C5
CONECT      H37    1 C6
CONECT      H38    1 C6
CONECT      H39    1 C8
CONECT      H40    1 C8
CONECT      H41    1 C9
CONECT      H42    1 C9
END   
HET    MRV             78
HETNAM     MRV 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2
HETNAM   2 MRV -yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl
HETNAM   3 MRV }-1-phenylpropyl]cyclohexanecarboxamide
FORMUL      MRV    C29 H41 F2 N5 O1

RESIDUE   MRX     35
CONECT      BR     1 C6
CONECT      C6     3 BR   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N9   C2
CONECT      N9     3 C3   C8   HN9
CONECT      C8     3 N9   C18  C7
CONECT      C18    3 C8   N20  O19
CONECT      N20    3 C18 H201 H202
CONECT      O19    1 C18
CONECT      C7     3 C8   C2   S10
CONECT      C2     3 C1   C3   C7
CONECT      S10    4 C7   O16  O17  N11
CONECT      O16    1 S10
CONECT      O17    1 S10
CONECT      N11    3 S10  C15  C12
CONECT      C15    4 N11  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 N11  C13 H121 H122
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    MRX             35
HETNAM     MRX 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxa
HETNAM   2 MRX mide
FORMUL      MRX    C13 H14 Br1 N3 O3 S1

RESIDUE   MRY     18
CONECT      OAB    2 CAA  HAB
CONECT      CAA    4 OAB  CAC HAA1 HAA2
CONECT      CAC    4 CAA  OAD  CAE  HAC
CONECT      OAD    2 CAC  HAD
CONECT      CAE    4 CAC  OAF  CAG  HAE
CONECT      OAF    2 CAE  HAF
CONECT      CAG    4 CAE  OAH HAG1 HAG2
CONECT      OAH    2 CAG  HAH
CONECT      HAB    1 OAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 OAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 OAH
END   
HET    MRY             18
HETNAM     MRY MESO-ERYTHRITOL
FORMUL      MRY    C4 H10 O4

RESIDUE   MS0     25
CONECT      O1     2 C2   C5
CONECT      C2     3 O1   C3   C19
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 O1   C4   H5
CONECT      C7     4 C4   C10  H7   H7A
CONECT      C10    3 C7   O11  O12
CONECT      O11    2 C10 HO11
CONECT      O12    1 C10
CONECT      C14    3 C3   C16  H14
CONECT      C16    3 C14  C18  H16
CONECT      C18    3 C16  C19  O21
CONECT      C19    3 C2   C18  H19
CONECT      O21    2 C18  C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO11    1 O11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    MS0             25
HETNAM     MS0 (6-methoxy-1-benzofuran-3-yl)acetic acid
FORMUL      MS0    C11 H10 O4

RESIDUE   MS1     91
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   C17  HN
CONECT      C17    3 N    O17  C14
CONECT      O17    1 C17
CONECT      C14    3 C17  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C16  N10
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N10    3 C11  C42  C9
CONECT      C42    3 N10  O42  C2P
CONECT      O42    1 C42
CONECT      C2P    3 C42  C3P  H2P
CONECT      C3P    3 C2P  C4P  H3P
CONECT      C4P    3 C3P  C5P  N9
CONECT      C5P    3 C4P  N7   C6
CONECT      N7     2 C5P  C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4P  C8   C1
CONECT      C1     4 N9   O1   C2   H1
CONECT      O1     2 C1   C4
CONECT      C4     4 O1   C5   C3   H4
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C5   P
CONECT      P      4 O6   O9   O8   O7
CONECT      O9     1 P
CONECT      O8     2 P    HO8
CONECT      O7     2 P    HO7
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      C6     3 C5P  O62  N1
CONECT      O62    1 C6
CONECT      N1     3 C6  HN11 HN12
CONECT      C9     4 N10  C6F  H91  H92
CONECT      C6F    3 C9   N5F  C7F
CONECT      N5F    2 C6F  C4A
CONECT      C4A    3 N5F  C8A  C4F
CONECT      C8A    3 C4A  N1F  C8F
CONECT      N1F    2 C8A  C2F
CONECT      C2F    3 N1F  N2F  N3F
CONECT      N2F    3 C2F H2F1 H2F2
CONECT      N3F    3 C2F  C4F  H3F
CONECT      C4F    3 C4A  N3F  O4F
CONECT      O4F    1 C4F
CONECT      C8F    3 C8A  C7F  H8F
CONECT      C7F    3 C6F  C8F  H7F
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      OT     2 C    HOT
CONECT      HE1    1 OE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H2F1    1 N2F
CONECT     H2F2    1 N2F
CONECT      H3F    1 N3F
CONECT      H8F    1 C8F
CONECT      H7F    1 C7F
CONECT      HOT    1 OT
END   
HET    MS1             91
HETSYN     MS1 BETA-DADF, MSA, MULTISUBSTRATE ADDUCT INHIBITOR
HETNAM     MS1 2-[4-((2-AMINO-4-OXO-3,4-DIHYDRO-PYRIDO[3,2-D]PYRIMIDIN
HETNAM   2 MS1 -6-YLMETHYL)-{3-[5-CARBAMOYL-3-(3,4- DIHYDROXY-5-PHOSPH
HETNAM   3 MS1 ONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-3H-IMIDAZOL-4-YL]-A
HETNAM   4 MS1 CRYLOYL}-AMINO)-BENZOYLAMINO]- PENTANEDIOIC ACID
FORMUL      MS1    C32 H34 N9 O15 P1

RESIDUE   MS2     37
CONECT      C      4 C17  H1   H2   H3
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2A  C2B
CONECT      C2A    3 C1   C3A  H2A
CONECT      C3A    3 C2A  C4   H3A
CONECT      C4     3 C3A  C3B  C5
CONECT      C3B    3 C4   C2B  H3B
CONECT      C2B    3 C1   C3B  H2B
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C5   C7   H99
CONECT      C7     3 N1   O1   C8
CONECT      O1     1 C7
CONECT      C8     4 C7   C9A  C17  S9B
CONECT      C9A    4 C8  CL15 CL16  C17
CONECT     CL15    1 C9A
CONECT     CL16    1 C9A
CONECT      C17    4 C    C8   C9A  H17
CONECT      O9B    1 S9B
CONECT      S9B    3 C8   O9B  C12
CONECT      C12    4 S9B H121 H122 H123
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H99    1 N1
CONECT      H17    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    MS2             37
HETNAM     MS2 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECAR
HETNAM   2 MS2 BOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE
FORMUL      MS2    C14 H16 Br1 Cl2 N1 O2 S1

RESIDUE   MS3    108
CONECT      C01    3 C02  C06  C31
CONECT      C02    3 C01  C03  H2
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C05  H4
CONECT      C05    3 C04  C06  H5
CONECT      C06    3 C01  C05  H6
CONECT      C07    3 C08  C12  C13
CONECT      C08    3 C07  C09  H8
CONECT      C09    3 C08  C10  H9
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      C13    4 C07  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C34  H15
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C16  C18  O32  H17
CONECT      C18    4 C17  C19  O30  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  H21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    3 C22  O27  N28
CONECT      O27    1 C26
CONECT      N28    3 C26  C29  H28
CONECT      C29    4 N28  C51 H291 H292
CONECT      O30    2 C18  C31
CONECT      C31    4 C01  O30 H311 H312
CONECT      O32    2 C17  H32
CONECT      O33    2 C16  H33
CONECT      C34    3 C15  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38  C41  H37
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    3 C37  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  C44  H43
CONECT      C44    4 N43  C45 H441 H442
CONECT      C45    3 C44  C46  N50
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  N50  H49
CONECT      N50    2 C45  C49
CONECT      C51    3 C29  C52  N56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  N56  H55
CONECT      N56    2 C51  C55
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C04
CONECT      H5     1 C05
CONECT      H6     1 C06
CONECT      H8     1 C08
CONECT      H9     1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H28    1 N28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H43    1 N43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
END   
HET    MS3            108
HETSYN     MS3 INHIBITOR MSA367
HETNAM     MS3 N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL
HETNAM   2 MS3 -PYRIDINE]
FORMUL      MS3    C42 H52 N6 O8

RESIDUE   MS4     38
CONECT      S2     4 O1   O2   O3   N1
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      O3     2 S2   C14
CONECT      N1     3 S2  H11N H12N
CONECT      N3     2 C1   C2
CONECT      N4     2 N5   C1
CONECT      N5     3 N4   C2   CAO
CONECT      N6     1 C9
CONECT      C1     3 N3   N4   H1
CONECT      C2     3 N3   N5   H2
CONECT      C3     3 C4   C8   CAO
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   CAV
CONECT      C8     3 C3   C7   H8
CONECT      C9     2 N6   C6
CONECT      CL     1 C13
CONECT      C12    3 C13  CAV  H12
CONECT      C13    3 CL   C12  C14
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  CAV  H16
CONECT      CAO    4 N5   C3  HAO1 HAO2
CONECT      CAV    3 C7   C12  C16
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    MS4             38
HETSYN     MS4 5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobip
HETSYN   2 MS4 henyl-4-yl sulfamate
HETNAM     MS4 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHE
HETNAM   2 MS4 NYL-4-YL SULFAMATE
FORMUL      MS4    C16 H12 Cl1 N5 O3 S1

RESIDUE   MS5     48
CONECT      OAE    1 SAZ
CONECT      SAZ    4 OAE  OAD  NAC  OAR
CONECT      OAD    1 SAZ
CONECT      NAC    3 SAZ HAC1 HAC2
CONECT      OAR    2 SAZ  CAX
CONECT      CAX    3 OAR  CAJ  CAW
CONECT      CAJ    3 CAX  CAU  HAJ
CONECT      CAW    3 CAX  OAQ  CAK
CONECT      OAQ    2 CAW  CAB
CONECT      CAB    4 OAQ HAB1 HAB2 HAB3
CONECT      CAK    3 CAW  CAV  HAK
CONECT      CAV    3 CAK  CAO  CAU
CONECT      CAO    4 CAV  NAY HAO1 HAO2
CONECT      CAU    3 CAJ  CAV  CAL
CONECT      CAL    4 CAU  CAM HAL1 HAL2
CONECT      CAM    4 CAL  NAY HAM1 HAM2
CONECT      NAY    3 CAO  CAM  CAN
CONECT      CAN    4 NAY  CAS HAN1 HAN2
CONECT      CAS    3 CAN  CAI  CAG
CONECT      CAI    3 CAS  CAT  HAI
CONECT      CAG    3 CAS  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAT    3 CAI  CAH  OAP
CONECT      OAP    2 CAT  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    MS5             48
HETSYN     MS5 2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tet
HETSYN   2 MS5 rahydroisoquinoline
HETNAM     MS5 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquin
HETNAM   2 MS5 olin-6-yl sulfamate
FORMUL      MS5    C18 H22 N2 O5 S1

RESIDUE   MS7     41
CONECT      N1     3 C4   HN1 HN1A
CONECT      C4     4 N1   C6   C34  H4
CONECT      C6     4 C4   C9   H6   H6A
CONECT      C9     3 C6   C10  C17
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C15  O19
CONECT      C15    3 C14  C17  H15
CONECT      C17    3 C9   C15  H17
CONECT      O19    2 C14  C20
CONECT      C20    4 O19  C23  H20 H20A
CONECT      C23    3 C20  C24  C32
CONECT      C24    3 C23  C26  H24
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C23  C30  H32
CONECT      C34    3 C4   O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C38 HN36
CONECT      C38    4 N36  H38 H38A H38B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     HN36    1 N36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    MS7             41
HETNAM     MS7 O-benzyl-N-methyl-L-tyrosinamide
FORMUL      MS7    C17 H20 N2 O2

RESIDUE   MS8     35
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CAS  HB   HBA
CONECT      CAS    4 CB   CAJ  CAN  OAL
CONECT      CAJ    4 CAS  CAQ  HAJ HAJA
CONECT      CAN    3 CAS  OAC  OAE
CONECT      OAC    2 CAN HOAC
CONECT      OAE    1 CAN
CONECT      OAL    2 CAS  CAR
CONECT      CAR    4 OAL  CAQ  CAH  HAR
CONECT      CAQ    4 CAJ  CAR  OAK  HAQ
CONECT      CAH    4 CAR  CAP  HAH HAHA
CONECT      CAP    4 CAH  CAG  HAP HAPA
CONECT      CAG    4 CAP  OAK  HAG HAGA
CONECT      OAK    2 CAQ  CAG
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAC    1 OAC
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    MS8             35
HETNAM     MS8 (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,
HETNAM   2 MS8 3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
FORMUL      MS8    C11 H17 N1 O6

RESIDUE   MS9     20
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C9
CONECT      C3     3 C2   C5   H3
CONECT      C5     3 C3   C6   N18
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C9   H7
CONECT      C9     3 C2   C7   H9
CONECT      C11    3 C6   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  H14 H14A H14B
CONECT      N18    3 C5  HN18 HN1A
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
END   
HET    MS9             20
HETNAM     MS9 methyl 2-amino-4-chlorobenzoate
FORMUL      MS9    C8 H8 Cl1 N1 O2

RESIDUE   MSA     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    SB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      SB     2 CA   CG
CONECT      CG     4 SB   HG1  HG2  HG3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    MSA             17
HETNAM     MSA (2-S-METHYL) SARCOSINE
FORMUL      MSA    C4 H9 N1 O2 S1

RESIDUE   MSB     19
CONECT      S      4 OB1  OB2  CG   HS1
CONECT      OB1    1 S
CONECT      OB2    1 S
CONECT      CG     3 S    CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   CH
CONECT      CH     4 OH   HH1  HH2  HH3
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HS1    1 S
END   
HET    MSB             19
HETNAM     MSB 1-METHYLOXY-4-SULFONE-BENZENE
FORMUL      MSB    C7 H8 O3 S1

RESIDUE   MSC     83
CONECT      C01    4 O02  C03  C31 H011
CONECT      O02    2 C01 H021
CONECT      C03    4 C01  O04  C12 H031
CONECT      O04    2 C03  C05
CONECT      C05    4 O04  C06 H051 H052
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C08  C10 H091
CONECT      C10    3 C09  C11 H101
CONECT      C11    3 C06  C10 H111
CONECT      C12    3 C03  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15 H141
CONECT      C15    4 N14  C16  C23 H151
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C15  C22  O24 H231
CONECT      O24    2 C23 H241
CONECT      C31    4 C01  O32  C33 H311
CONECT      O32    2 C31 H321
CONECT      C33    4 C31  O34  C42 H331
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36 H351 H352
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT      C42    3 C33  O43  N44
CONECT      O43    1 C42
CONECT      N44    3 C42  C45 H441
CONECT      C45    4 N44  C46 H451 H452
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C46  C48  F
CONECT      C48    3 C47  C49 H481
CONECT      C49    3 C48  C50 H491
CONECT      C50    3 C49  C51 H501
CONECT      C51    3 C46  C50  CL
CONECT      CL     1 C51
CONECT      F      1 C47
CONECT     H011    1 C01
CONECT     H021    1 O02
CONECT     H031    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H241    1 O24
CONECT     H311    1 C31
CONECT     H321    1 O32
CONECT     H331    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H441    1 N44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H491    1 C49
CONECT     H501    1 C50
END   
HET    MSC             83
HETSYN     MSC INHIBITOR MSL370
HETNAM     MSC 2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO
HETNAM   2 MSC -6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE
FORMUL      MSC    C36 H36 Cl1 F1 N2 O7

RESIDUE   MSD     45
CONECT      C2     3 C3   C7   C42
CONECT      C3     3 C2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N8
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   S10  N11
CONECT      S10    1 C9
CONECT      N11    3 C9   C12 H11N
CONECT      C12    4 N11  C13  C14 H12C
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C12  C13  C15 H14C
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C18  O41
CONECT      C18    3 C16  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C15  C20  O22
CONECT      O22    2 C21 H22O
CONECT      C23    3 C20  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23 H251 H252 H253
CONECT      O41    2 C16  C44
CONECT      C42    2 C2   N43
CONECT      N43    1 C42
CONECT      C44    4 O41 H441 H442 H443
CONECT      HC3    1 C3
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN8    1 N8
CONECT     H11N    1 N11
CONECT     H12C    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H14C    1 C14
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H22O    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    MSD             45
HETNAM     MSD 1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]
HETNAM   2 MSD -3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
FORMUL      MSD    C19 H18 N4 O3 S1

RESIDUE   MSE     20
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SE   HG2  HG3
CONECT      SE     2 CG   CE
CONECT      CE     4 SE   HE1  HE2  HE3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    MSE             20
HETNAM     MSE SELENOMETHIONINE
FORMUL      MSE    C5 H11 N1 O2 Se1

RESIDUE   MSF     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   SE3  H21  H22
CONECT      SE3    2 C2   C4
CONECT      C4     4 SE3  H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MSF             11
HETNAM     MSF [METHYLSELENO]ACETATE
FORMUL      MSF    C3 H5 O2 Se1 1-

RESIDUE   MSG     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C1   C5
CONECT      C1     4 N7   H11  H12  H13
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    MSG             36
HETNAM     MSG 7-METHYL-6-THIO-GUANOSINE
FORMUL      MSG    C11 H15 N5 O4 S1

RESIDUE   MSH     26
CONECT      S1     4 O2   O3   C4   C7
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C4     4 S1  HC41 HC42 HC43
CONECT      C5     4 C6  HC51 HC52 HC53
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 S1   C6   C8  HC71
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MSH             26
HETNAM     MSH 3-METHANESULFONYL-HEXANE
FORMUL      MSH    C7 H16 O2 S1

RESIDUE   MSI     48
CONECT      S1     4 N2   O4   O5   C5
CONECT      N1     3 C2   C8   C1
CONECT      N2     3 S1   C20  C12
CONECT      O1     2 C13  C14
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C2     3 N1   O2   C3
CONECT      C3     3 O3   C2   C9
CONECT      C4     3 C5   C9   HC4
CONECT      C5     3 S1   C4   C6
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C20    4 N2   C10  C13  H20
CONECT      C10    4 C20  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N2   C11 H121 H122
CONECT      C13    4 O1   C20 H131 H132
CONECT      C14    3 O1   C15  C19
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C15  C17 HC16
CONECT      C17    3 C16  C18 HC17
CONECT      C18    3 C17  C19 HC18
CONECT      C19    3 C14  C18 HC19
CONECT      C1     4 N1  HC11 HC12 HC13
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      H20    1 C20
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     HC17    1 C17
CONECT     HC18    1 C18
CONECT     HC19    1 C19
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    MSI             48
HETNAM     MSI 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-
HETNAM   2 MSI INDOLE-2,3-DIONE
FORMUL      MSI    C20 H20 N2 O5 S1

RESIDUE   MSJ     49
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C7
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   O8
CONECT      N5     3 C4   C6   C9
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     1 C4
CONECT      C9     4 N5   O10  H9   H9A
CONECT      C10    4 C13  N17  C25  C26
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      S12    4 O13  C14  N17  O19
CONECT      C13    4 C10  C12  H13 H13A
CONECT      O13    1 S12
CONECT      C14    3 S12  C15  C20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      N17    3 C10  S12 HN17
CONECT      C18    3 C17  C20  H18
CONECT      O19    1 S12
CONECT      C20    3 C14  C18  H20
CONECT      C25    4 C10  H25 H25A H25B
CONECT      C26    4 C10  H26 H26A H26B
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    MSJ             49
HETNAM     MSJ N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]
HETNAM   2 MSJ -2-methylpentan-2-yl}benzenesulfonamide
FORMUL      MSJ    C17 H23 N3 O5 S1

RESIDUE   MSL     23
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     4 CG   OE   NE   CE
CONECT      OE     1 SD
CONECT      NE     2 SD   HE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE     1 NE
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    MSL             23
HETSYN     MSL METHIONINE SULFOXIMINE
HETNAM     MSL (2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID
FORMUL      MSL    C5 H12 N2 O3 S1

RESIDUE   MSM      9
CONECT      CB1    4 SG1 HB11 HB12 HB13
CONECT      SG1    2 CB1  CD1
CONECT      CD1    4 SG1 HD11 HD12 HD13
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    MSM              9
HETNAM     MSM (METHYLSULFANYL)METHANE
FORMUL      MSM    C2 H6 S1

RESIDUE   MSN     24
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   S6   H1
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   H71  H72  H73
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    MSN             24
HETNAM     MSN (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2
HETNAM   2 MSN ,3-TRIOL
FORMUL      MSN    C6 H13 N1 O3 S1

RESIDUE   MSO     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   SE   HG2  HG3
CONECT      SE     3 CG   OE   CE
CONECT      OE     1 SE
CONECT      CE     4 SE   HE1  HE2  HE3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    MSO             21
HETNAM     MSO SELENOMETHIONINE SELENOXIDE
FORMUL      MSO    C5 H11 N1 O3 Se1

RESIDUE   MSP     56
CONECT      N2     3 CA  HN21 HN22
CONECT      CA     4 N2   CB   C9   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C9     3 CA   N8   O1
CONECT      N8     3 C9   S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     4 N9   C5   N3   H4
CONECT      O1     1 C9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
CONECT      H3     1 C2
CONECT      H4     1 C4
END   
HET    MSP             56
HETNAM     MSP 5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENOSINE
FORMUL      MSP    C15 H25 N7 O7 S2

RESIDUE   MSQ     40
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   N12
CONECT      C7     3 C4   C8   H71
CONECT      C8     3 C7   C9   O26
CONECT      C9     3 C8   C10  O31
CONECT      C10    3 C5   C9  H101
CONECT      N12    3 C6   C14 H121
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  S21
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      S21    2 C16  C22
CONECT      C22    4 S21 H221 H222 H223
CONECT      O26    2 C8   C27
CONECT      C27    4 O26 H271 H272 H273
CONECT      O31    2 C9   C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H21    1 C2
CONECT      H71    1 C7
CONECT     H101    1 C10
CONECT     H121    1 N12
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    MSQ             40
HETNAM     MSQ 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
FORMUL      MSQ    C17 H17 N3 O2 S1

RESIDUE   MSR     20
CONECT      C12    3 C13  C11  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O17  C15
CONECT      O17    2 C14 HO17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    MSR             20
HETNAM     MSR 4-(1H-IMIDAZOL-1-YL)PHENOL
FORMUL      MSR    C9 H8 N2 O1

RESIDUE   MSS     38
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   H5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  H8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    2 P    HP1
CONECT      O2P    2 P    HP2
CONECT      O3P    1 P
CONECT     MOM1    3 S1'  S2'  OM1
CONECT      OM1    1MOM1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT      HP1    1 O1P
xxCONECT      HP2    1 O2P
END   
HET    MSS             38
HETNAM     MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM
FORMUL      MSS    C10 H12 Mo1 N5 O7 P1 S2

RESIDUE   MST     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   S7   N3
CONECT      S7     2 C2   C8
CONECT      C8     4 S7   H83  H82  H81
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   N5
CONECT      N9     3 C4   C10  H9
CONECT      C10    4 N9   C11  C12  C13
CONECT      C11    4 C10 H113 H112 H111
CONECT      C12    4 C10 H123 H122 H121
CONECT      C13    4 C10 H133 H132 H131
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N14
CONECT      N14    3 C6   C15  H14
CONECT      C15    4 N14  C16 H152 H151
CONECT      C16    4 C15 H163 H162 H161
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H9     1 N9
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H123    1 C12
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H133    1 C13
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H14    1 N14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    MST             35
HETNAM     MST 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE
FORMUL      MST    C10 H19 N5 S1

RESIDUE   MSU     17
CONECT      C1     3 O1   C2   OXT
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   OT1  OT2
CONECT      OT1    1 C4
CONECT      OT2    2 C4   CT
CONECT      CT     4 OT2  HT1  HT2  HT3
CONECT      OXT    2 C1   HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HT1    1 CT
CONECT      HT2    1 CT
CONECT      HT3    1 CT
CONECT      HXT    1 OXT
END   
HET    MSU             17
HETNAM     MSU SUCCINIC ACID MONOMETHYL ESTER
FORMUL      MSU    C5 H8 O4

RESIDUE   MSY     28
CONECT      N      3 S    HN   HNA
CONECT      S      4 N    O1   O2   CA1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CA1    3 S    CA2  CA6
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CA2  CA4  NB1
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      NB1    3 CA3  NB2  CP5
CONECT      NB2    2 NB1  CP3
CONECT      CME    4 CP3  HME HMEA HMEB
CONECT      CP3    3 NB2  CME  CP4
CONECT      CP4    4 CP3  CP5  HP4 HP4A
CONECT      CP5    3 NB1  CP4  OPY
CONECT      OPY    1 CP5
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA2    1 CA2
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HME    1 CME
CONECT     HMEA    1 CME
CONECT     HMEB    1 CME
CONECT      HP4    1 CP4
CONECT     HP4A    1 CP4
END   
HET    MSY             28
HETNAM     MSY 3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesu
HETNAM   2 MSY lfonamide
FORMUL      MSY    C10 H11 N3 O3 S1

RESIDUE   MT0     19
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   N3   C12
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   CL6  C7
CONECT      CL6    1 C5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C7   C11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    MT0             19
HETNAM     MT0 1-CHLORO-4-METHYLPHTHALAZINE
FORMUL      MT0    C9 H7 Cl1 N2

RESIDUE   MT1     56
CONECT      N1     3 C2   C8A  H1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HA41 HA42
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   H
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     2 CT   HO1
CONECT      O2     1 CT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      H      1 N
CONECT      H1     1 N1
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT     HA41    1 NA4
CONECT     HA42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA     1 CA
CONECT      HO1    1 O1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MT1             56
HETSYN     MT1 METHOTREXATE PROTONATED AT N1
HETNAM     MT1 N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)A
HETNAM   2 MT1 MINO}BENZOYL)-L-GLUTAMIC ACID
FORMUL      MT1    C20 H23 N8 O5 1+

RESIDUE   MT2     27
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C    H16
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     3 CG   CE   C5+
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      C4+    4 C5+  H4+ H4+A H4+B
CONECT      C5+    4 SD   C4+  H5+ H5+A
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      H4+    1 C4+
CONECT     H4+A    1 C4+
CONECT     H4+B    1 C4+
CONECT      H5+    1 C5+
CONECT     H5+A    1 C5+
CONECT      H16    1 OXT
END   
HET    MT2             27
HETSYN     MT2 S-ethyl-L-Methionine
HETNAM     MT2 [(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium
FORMUL      MT2    C7 H16 N1 O2 S1 1+

RESIDUE   MT3     61
CONECT      N1     3 C8   C29  C9
CONECT      N3     2 C22  C23
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C8   C10  C14
CONECT      C8     3 N1   C7   O4
CONECT      C10    3 C7   N2   H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C16  C14  H15
CONECT      C17    3 C22  C18  C25
CONECT      C20    3 C21  O2   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N3   C17  C21
CONECT      C24    3 C23  C25  H24
CONECT      C26    4 O1   H26 H26A H26B
CONECT      C28    4 C9   C1   H28 H28A
CONECT      C27    4 O2   H27 H27A H27B
CONECT      O2     2 C20  C27
CONECT      C19    3 C20  O1   C18
CONECT      O1     2 C26  C19
CONECT      C18    3 C17  C19  H18
CONECT      C23    3 N3   C24  H23
CONECT      C25    3 C17  C24  O3
CONECT      O3     2 C25  C11
CONECT      C11    3 O3   C12  C16
CONECT      C12    3 C13  C11  F1
CONECT      F1     1 C12
CONECT      C16    3 C15  C11  H16
CONECT      C14    3 C7   C13  C15
CONECT      O4     1 C8
CONECT      C29    4 N1   H29 H29A H29B
CONECT      N2     2 C10  C9
CONECT      C9     3 N1   C28  N2
CONECT      C1     3 C6   C28  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    MT3             61
HETNAM     MT3 2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluor
HETNAM   2 MT3 ophenyl}-3-methylpyrimidin-4(3H)-one
FORMUL      MT3    C29 H24 F1 N3 O4

RESIDUE   MT4     60
CONECT      N1     2 C2   C3
CONECT      N3     2 C20  C21
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C1   O3
CONECT      C6     3 C7   O1   C9
CONECT      C7     3 C6   C8   O2
CONECT      C8     3 C7   C2   H8
CONECT      C10    4 O2   H10 H10A H10B
CONECT      C13    3 C12  C14  F2
CONECT      C15    3 C14  C16  C18
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 N3   N2   N4
CONECT      C21    3 N3   C18  H21
CONECT      C22    4 N2   H22 H22A H22B
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C25  F1   C27
CONECT      C28    3 C23  C27  H28
CONECT      O2     2 C7   C10
CONECT      O1     2 C6   C11
CONECT      C11    4 O1   H11 H11A H11B
CONECT      C9     3 C6   C1   H9
CONECT      C1     3 C5   C9   C2
CONECT      C2     3 N1   C8   C1
CONECT      C3     3 N1   C4   H3
CONECT      O3     2 C5   C12
CONECT      C12    3 C13  C17  O3
CONECT      C14    3 C13  C15  H14
CONECT      F2     1 C13
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C15  C21  C19
CONECT      C19    3 C18  O4   N2
CONECT      O4     1 C19
CONECT      N2     3 C20  C22  C19
CONECT      N4     3 C20  C23  HN4
CONECT      C23    3 C24  C28  N4
CONECT      C25    3 C24  C26  H25
CONECT      F1     1 C26
CONECT      C27    3 C26  C28  H27
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    MT4             60
HETNAM     MT4 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-
HETNAM   2 MT4 2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one
FORMUL      MT4    C28 H22 F2 N4 O4

RESIDUE   MT5     52
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   H23  H24
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N11  N14
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  N14  C21  H13
CONECT      N14    3 C10  C13  C15
CONECT      C15    4 N14  O16  C17  H15
CONECT      O16    2 C15  H16
CONECT      C17    4 C15  O18  C19  H17
CONECT      O18    2 C17  H18
CONECT      C19    4 C17  O20  C21  H19
CONECT      O20    2 C19  H20
CONECT      C21    4 C13  C19  O22  H21
CONECT      O22    2 C21  H22
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H18    1 O18
CONECT      H19    1 C19
CONECT      H20    1 O20
CONECT      H22    1 O22
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H9     1 N9
CONECT      H23    1 C2
CONECT      H24    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H15    1 C15
CONECT      H16    1 O16
END   
HET    MT5             52
HETNAM     MT5 N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIM
HETNAM   2 MT5 IDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM
FORMUL      MT5    C15 H30 N3 O4 1+

RESIDUE   MT7    150
CONECT      O14    2 C14 HO14
CONECT      C14    4 O14  C13  C15  H14
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11  H12
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O15  O24  H11
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C11  C15
CONECT      C16    4 C15  O16  H16 H16A
CONECT      O16    2 C16 HO16
CONECT      O24    2 C11  C24
CONECT      C24    4 O24  C23  C25  H24
CONECT      C23    4 C24  O23  C22  H23
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21  H22
CONECT      O22    2 C22 HO22
CONECT      C21    4 C22  O25  O34  H21
CONECT      C25    4 C24  O25  C26  H25
CONECT      O25    2 C21  C25
CONECT      C26    4 C25  O26  H26 H26A
CONECT      O26    2 C26 HO26
CONECT      O34    2 C21  C34
CONECT      C34    4 O34  C33  C35  H34
CONECT      C33    4 C34  O33  C32  H33
CONECT      O33    2 C33 HO33
CONECT      C32    4 C33  O32  C31  H32
CONECT      O32    2 C32 HO32
CONECT      C31    4 C32  O35  O44  H31
CONECT      C35    4 C34  O35  C36  H35
CONECT      O35    2 C31  C35
CONECT      C36    4 C35  O36  H36 H36A
CONECT      O36    2 C36 HO36
CONECT      O44    2 C31  C44
CONECT      C44    4 O44  C43  C45  H44
CONECT      C43    4 C44  O43  C42  H43
CONECT      O43    2 C43 HO43
CONECT      C42    4 C43  O42  C41  H42
CONECT      O42    2 C42 HO42
CONECT      C41    4 C42  O45  O54  H41
CONECT      C45    4 C44  O45  C46  H45
CONECT      O45    2 C41  C45
CONECT      C46    4 C45  O46  H46 H46A
CONECT      O46    2 C46 HO46
CONECT      O54    2 C41  C54
CONECT      C54    4 O54  C53  C55  H54
CONECT      C53    4 C54  O53  C52  H53
CONECT      O53    2 C53 HO53
CONECT      C52    4 C53  O52  C51  H52
CONECT      O52    2 C52 HO52
CONECT      C51    4 C52  O55  O64  H51
CONECT      C55    4 C54  O55  C56  H55
CONECT      O55    2 C51  C55
CONECT      C56    4 C55  O56  H56 H56A
CONECT      O56    2 C56 HO56
CONECT      O64    2 C51  C64
CONECT      C64    4 O64  C63  C65  H64
CONECT      C63    4 C64  O63  C62  H63
CONECT      O63    2 C63 HO63
CONECT      C62    4 C63  O62  C61  H62
CONECT      O62    2 C62 HO62
CONECT      C61    4 C62  O65  O74  H61
CONECT      C65    4 C64  O65  C66  H65
CONECT      O65    2 C61  C65
CONECT      C66    4 C65  O66  H66 H66A
CONECT      O66    2 C66 HO66
CONECT      O74    2 C61  C74
CONECT      C74    4 O74  C73  C75  H74
CONECT      C73    4 C74  O73  C72  H73
CONECT      O73    2 C73 HO73
CONECT      C72    4 C73  O72  C71  H72
CONECT      O72    2 C72 HO72
CONECT      C71    4 C72  O71  O75  H71
CONECT      O71    2 C71 HO71
CONECT      C75    4 C74  O75  C76  H75
CONECT      O75    2 C71  C75
CONECT      C76    4 C75  O76  H76 H76A
CONECT      O76    2 C76 HO76
CONECT     HO14    1 O14
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO16    1 O16
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO26    1 O26
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO36    1 O36
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H41    1 C41
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     HO46    1 O46
CONECT      H54    1 C54
CONECT      H53    1 C53
CONECT     HO53    1 O53
CONECT      H52    1 C52
CONECT     HO52    1 O52
CONECT      H51    1 C51
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HO56    1 O56
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT     HO63    1 O63
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H61    1 C61
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT     HO66    1 O66
CONECT      H74    1 C74
CONECT      H73    1 C73
CONECT     HO73    1 O73
CONECT      H72    1 C72
CONECT     HO72    1 O72
CONECT      H71    1 C71
CONECT     HO71    1 O71
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     HO76    1 O76
END   
HET    MT7            150
HETNAM     MT7 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1
HETNAM   2 MT7 ->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranos
HETNAM   3 MT7 yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopy
HETNAM   4 MT7 ranosyl-(1->4)-beta-D-glucopyranose
FORMUL      MT7    C42 H72 O36

RESIDUE   MT8     31
CONECT      C1     4 O1   C2   C6   C20
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N7   H3   H3A
CONECT      C6     4 C1   H6   H6A  H6B
CONECT      N7     3 C3   C8   C15
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C20  H14
CONECT      C15    3 N7   C11  C20
CONECT      C20    3 C1   C14  C15
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    MT8             31
HETNAM     MT8 (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido
HETNAM   2 MT8 [3,2,1-ij]quinolin-5-one
FORMUL      MT8    C13 H15 N1 O2

RESIDUE   MT9     76
CONECT      C4     4 C3   C5   O7   C25
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   C13
CONECT      C13    3 O3   O2   C12
CONECT      O2     1 C13
CONECT      C5     3 C4   C6   H5
CONECT      C12    4 C13  C11  C14  H12
CONECT      C11    4 C12  C10  O4   H11
CONECT      C10    4 C11  C9   C23  H10
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   C24  H8
CONECT      C7     3 C8   C6   O1
CONECT      C6     3 C5   C7   H6
CONECT      O1     1 C7
CONECT      O7     2 C4   HO7
CONECT      C25    4 C4   H25 H25A H25B
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C24    4 C8   H24 H24A H24B
CONECT      C23    4 C10  H23 H23A H23B
CONECT      O4     2 C11  C15
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C16    4 C15  C17  O6   H16
CONECT      C15    4 O4   C16  O5   H15
CONECT      O5     2 C15  C19
CONECT      C19    4 O5   C18  C20  H19
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    4 C16  C18  N1   H17
CONECT      O6     2 C16  HO6
CONECT      N1     3 C17  C21  C22
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 N1   H21 H21A H21B
CONECT      C22    4 N1   H22 H22A H22B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT      HO6    1 O6
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    MT9             76
HETSYN     MT9 methymycin
HETNAM     MT9 (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-t
HETNAM   2 MT9 etramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-tride
HETNAM   3 MT9 oxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
FORMUL      MT9    C25 H43 N1 O7

RESIDUE   MTA     35
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    MTA             35
HETNAM     MTA 5'-DEOXY-5'-METHYLTHIOADENOSINE
FORMUL      MTA    C11 H15 N5 O3 S1

RESIDUE   MTB     40
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C6'  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  CT3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C      3 C2   O    OXT
CONECT      CT3    4 C3'  CHV  CHW  CHX
CONECT      CHV    4 CT3  H11  H12  H13
CONECT      CHW    4 CT3  H21  H22  H23
CONECT      CHX    4 CT3  H31  H32  H33
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 CHV
CONECT      H12    1 CHV
CONECT      H13    1 CHV
CONECT      H21    1 CHW
CONECT      H22    1 CHW
CONECT      H23    1 CHW
CONECT      H31    1 CHX
CONECT      H32    1 CHX
CONECT      H33    1 CHX
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    MTB             40
HETNAM     MTB 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
FORMUL      MTB    C17 H18 N2 O3

RESIDUE   MTC     43
CONECT      C1     4 C2   C12 H11A  H12
CONECT      C2     2 C1   C3
CONECT      C3     2 C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     2 C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     4 C7   C9   C13  O8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  O10
CONECT      C11    3 C10  C12  N11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  S1  H151 H152
CONECT      C16    4 S3  H161 H162 H163
CONECT      C17    3 O71  O72  N11
CONECT      C18    4 O72 H181 H182 H183
CONECT      O8     2 C8   HO8
CONECT      O10    1 C10
CONECT      O71    1 C17
CONECT      O72    2 C17  C18
CONECT      N11    3 C11  C17  H11
CONECT      S1     2 C15  S2
CONECT      S2     2 S1   S3
CONECT      S3     2 C16  S2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H11    1 N11
END   
HET    MTC             43
HETNAM     MTC [1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-B
HETNAM   2 MTC ICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC
HETNAM   3 MTC  ACID METHYL ESTER
FORMUL      MTC    C18 H17 N1 O4 S3

RESIDUE   MTD     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   TE3  H21  H22
CONECT      TE3    2 C2   C4
CONECT      C4     4 TE3  H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MTD             11
HETNAM     MTD [METHYLTELLURO]ACETATE
FORMUL      MTD    C3 H5 O2 Te1 1-

RESIDUE   MTE     38
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  HN8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1'  H1S
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2'  H2S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H1S    1 S1'
CONECT      H2S    1 S2'
CONECT      H3'    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    MTE             38
HETNAM     MTE PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8
HETNAM   2 MTE A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRAC
HETNAM   3 MTE EN-7-YLMETHYL)ESTER
FORMUL      MTE    C10 H14 N5 O6 P1 S2

RESIDUE   MTF      9
CONECT      C      3 S    N    H
CONECT      S      1 C
CONECT      N      3 C    CM   HN
CONECT      CM     4 N    HM1  HM2  HM3
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    MTF              9
HETNAM     MTF N-METHYLTHIOFORMAMIDE
FORMUL      MTF    C2 H5 N1 S1

RESIDUE   MTG     11
CONECT      O5     1 C1
CONECT      O6     1 C1
CONECT      C1     3 O5   O6   C2
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     4 S3   H41  H42  H43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MTG             11
HETNAM     MTG [METHYLTHIO]ACETATE
FORMUL      MTG    C3 H5 O2 S1 1-

RESIDUE   MTH     36
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4'  C1'
CONECT      C2'    4 O2'  C3'  C1' H2'1
CONECT      O2'    2 C2' HO21
CONECT      C3'    4 C4'  C2'  O3' H3'1
CONECT      O3'    2 C3' HO31
CONECT      C1'    4 O4'  C2'  N9  H1'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7  HC81
CONECT      C7     3 C8   C5  HC71
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3  HC21
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H2'1    1 C2'
CONECT     HO21    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO31    1 O3'
CONECT     H1'1    1 C1'
CONECT     HC81    1 C8
CONECT     HC71    1 C7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC21    1 C2
END   
HET    MTH             36
HETSYN     MTH 5'-DEOXY-5'-(METHYLTHIO)-TUBERCIDIN
HETNAM     MTH 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFAN
HETNAM   2 MTH YLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      MTH    C12 H16 N4 O3 S1

RESIDUE   MTI     37
CONECT      CS     4 S5'  HS1  HS2  HS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    4 C4'  C1' H4'1 H4'2
CONECT      C2'    4 O2'  C3'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      HN1    1 N1
CONECT      H3     1 C2
END   
HET    MTI             37
HETSYN     MTI (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-
HETSYN   2 MTI 5-METHYLTHIO-D-RIBITOL, MT-IMMUCILLIN-H, MT-IMMH
HETNAM     MTI 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-D
HETNAM   2 MTI IHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM
FORMUL      MTI    C12 H17 N4 O3 S1 1+

RESIDUE   MTJ     30
CONECT      N      3 CN   CA   HN1
CONECT      CN     4 N   HN1A  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OM   CE2
CONECT      OM     2 CZ   CM
CONECT      CM     4 OM   HM1  HM2  HM3
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O27  O28
CONECT      O27    1 C
CONECT      O28    2 C    H28
CONECT      HN1    1 N
CONECT     HN1A    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H28    1 O28
END   
HET    MTJ             30
HETNAM     MTJ N,O-DIMETHYL-L-TYROSINE
FORMUL      MTJ    C11 H15 N1 O3

RESIDUE   MTK     77
CONECT      CAQ    3 CAS  CBG  HAQ
CONECT      CAS    3 CAQ  CBK  HAS
CONECT      CBK    3 CAS  CAR  CBL
CONECT      CAR    3 CBK  CAO  HAR
CONECT      CAO    3 CAR  CBE  HAO
CONECT      CBE    3 CAO CLAF  CAU
CONECT     CLAF    1 CBE
CONECT      CAU    3 CBE  CBL  HAU
CONECT      CBL    3 CBK  CAU  NBB
CONECT      NBB    2 CBL  CBG
CONECT      CBG    3 CAQ  NBB  CAH
CONECT      CAH    3 CBG  CAG  HAH
CONECT      CAG    3 CAH  CBF  HAG
CONECT      CBF    3 CAG  CAT  CAL
CONECT      CAT    3 CBF  CBI  HAT
CONECT      CAL    3 CBF  CAK  HAL
CONECT      CAK    3 CAL  CAN  HAK
CONECT      CAN    3 CAK  CBI  HAN
CONECT      CBI    3 CAT  CAN  CBM
CONECT      CBM    4 CBI  SBC  CAW  HBM
CONECT      SBC    2 CBM  CAZ
CONECT      CAZ    4 SBC  CBO HAZ1 HAZ2
CONECT      CBO    4 CAZ  CAX  CAY  CBA
CONECT      CAX    4 CBO  CAY HAX1 HAX2
CONECT      CAY    4 CBO  CAX HAY1 HAY2
CONECT      CBA    4 CBO  CBD HBA1 HBA2
CONECT      CBD    3 CBA  OAC  OAD
CONECT      OAC    2 CBD HOAC
CONECT      OAD    1 CBD
CONECT      CAW    4 CBM  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CBH HAV1 HAV2
CONECT      CBH    3 CAV  CAM  CBJ
CONECT      CAM    3 CBH  CAI  HAM
CONECT      CAI    3 CAM  CAJ  HAI
CONECT      CAJ    3 CAI  CAP  HAJ
CONECT      CAP    3 CAJ  CBJ  HAP
CONECT      CBJ    3 CBH  CAP  CBN
CONECT      CBN    4 CBJ  CAA  CAB  OAE
CONECT      CAA    4 CBN HAA1 HAA2 HAA3
CONECT      CAB    4 CBN HAB1 HAB2 HAB3
CONECT      OAE    2 CBN HOAE
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAU    1 CAU
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAT    1 CAT
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HBM    1 CBM
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HOAC    1 OAC
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HOAE    1 OAE
END   
HET    MTK             77
HETSYN     MTK 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]
HETSYN   2 MTK phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfan
HETSYN   3 MTK ylmethyl]cyclopropyl]ethanoic acid
HETNAM     MTK MONTELUKAST
FORMUL      MTK    C35 H36 Cl1 N1 O3 S1

RESIDUE   MTL     26
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    MTL             26
HETNAM     MTL D-MANNITOL
FORMUL      MTL    C6 H14 O6

RESIDUE   MTM     39
CONECT      CS     4 S5' HCS1 HCS2 HCS3
CONECT      S5'    2 CS   C5'
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1'  HN4
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     4 C5   N6   N1   H6
CONECT      N6     3 C6   H61  H62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C9   C5   N3
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      HN4    1 N4'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 N7
CONECT      H6     1 C6
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    MTM             39
HETSYN     MTM (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-
HETSYN   2 MTM METHYLTHIO-D-RIBITOL
HETNAM     MTM (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[
HETNAM   2 MTM (METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL
FORMUL      MTM    C12 H19 N5 O2 S1

RESIDUE   MTN     34
CONECT      O1     1 N1
CONECT      N1     3 O1   C1   C5
CONECT      C1     4 N1   C2   C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   S1   H41  H42
CONECT      S1     2 C4   S2
CONECT      C5     4 N1   C3   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 C1   H91  H92  H93
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      S2     4 S1   O2   O3   C12
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      C12    4 S2   H4   H1   H3
CONECT      H4     1 C12
CONECT      H1     1 C12
CONECT      H3     1 C12
END   
HET    MTN             34
HETSYN     MTN MTSL
HETNAM     MTN S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-
HETNAM   2 MTN yl)methyl] methanesulfonothioate
FORMUL      MTN    C10 H18 N1 O3 S2

RESIDUE   MTO      3
CONECT      O      2 H1   H2
CONECT      H1     1 O
CONECT      H2     1 O
END   
HET    MTO              3
HETNAM     MTO BOUND WATER
FORMUL      MTO    H2 O1

RESIDUE   MTP     34
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     2 C6   CS
CONECT      CS     4 S6   HS1  HS2  HS3
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    MTP             34
HETSYN     MTP 9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
HETNAM     MTP 2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHY
HETNAM   2 MTP DRO-FURAN-3,4-DIOL
FORMUL      MTP    C11 H14 N4 O4 S1

RESIDUE   MTQ     35
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H2L  H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     2 C6   C9
CONECT      C6     3 N5   C7   C1'
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  H8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     MOM1    4 S1'  S2'  OM1  OM2
CONECT      OM1    1MOM1
CONECT      OM2    1MOM1
CONECT      H2L    1 N2
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    MTQ             35
HETNAM     MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI)
FORMUL      MTQ    C10 H8 Mo1 N5 O8 P1 S2

RESIDUE   MTR     36
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C1     3 C6   C2   C1'
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    MTR             36
HETNAM     MTR (5-METHYL-6-OXO-1,6-DIHYDRO-PYRIDIN-3-YL)-1,2-DIDEOXY-R
HETNAM   2 MTR IBOFURANOSE-5-MONOPHOSPHATE
FORMUL      MTR    C11 H16 N1 O7 P1

RESIDUE   MTS     32
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5   C18  HN4
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N14 H181 H182 H183
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT      HN4    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    MTS             32
HETNAM     MTS (4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIE
HETNAM   2 MTS NO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      MTS    C9 H14 N2 O4 S3

RESIDUE   MTT     87
CONECT      O14    2 C14 HO14
CONECT      C14    4 O14  C13  C15 H141
CONECT      C13    4 C14  O13  C12 H131
CONECT      O13    2 C13 HO13
CONECT      C12    4 C13  O12  C11 H121
CONECT      O12    2 C12 HO12
CONECT      C11    4 C12  O15  O24 H111
CONECT      C15    4 C14  O15  C16 H151
CONECT      O15    2 C11  C15
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16 HO16
CONECT      O24    2 C11  C24
CONECT      C24    4 O24  C23  C25 H241
CONECT      C23    4 C24  O23  C22 H231
CONECT      O23    2 C23 HO23
CONECT      C22    4 C23  O22  C21 H221
CONECT      O22    2 C22 HO22
CONECT      C21    4 C22  O25  O34 H211
CONECT      C25    4 C24  O25  C26 H251
CONECT      O25    2 C21  C25
CONECT      C26    4 C25  O26 H261 H262
CONECT      O26    2 C26 HO26
CONECT      O34    2 C21  C34
CONECT      C34    4 O34  C33  C35 H341
CONECT      C33    4 C34  O33  C32 H331
CONECT      O33    2 C33 HO33
CONECT      C32    4 C33  O32  C31 H321
CONECT      O32    2 C32 HO32
CONECT      C31    4 C32  O35  O44 H311
CONECT      C35    4 C34  O35  C36 H351
CONECT      O35    2 C31  C35
CONECT      C36    4 C35  O36 H361 H362
CONECT      O36    2 C36 HO36
CONECT      O44    2 C31  C44
CONECT      C44    4 O44  C43  C45 H441
CONECT      C43    4 C44  O43  C42 H431
CONECT      O43    2 C43 HO43
CONECT      C42    4 C43  O42  C41 H421
CONECT      O42    2 C42 HO42
CONECT      C41    4 C42  O41  O45 H411
CONECT      O41    2 C41 HO41
CONECT      C45    4 C44  O45  C46 H451
CONECT      O45    2 C41  C45
CONECT      C46    4 C45  O46 H461 H462
CONECT      O46    2 C46 HO46
CONECT     HO14    1 O14
CONECT     H141    1 C14
CONECT     H131    1 C13
CONECT     HO13    1 O13
CONECT     H121    1 C12
CONECT     HO12    1 O12
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO16    1 O16
CONECT     H241    1 C24
CONECT     H231    1 C23
CONECT     HO23    1 O23
CONECT     H221    1 C22
CONECT     HO22    1 O22
CONECT     H211    1 C21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     HO26    1 O26
CONECT     H341    1 C34
CONECT     H331    1 C33
CONECT     HO33    1 O33
CONECT     H321    1 C32
CONECT     HO32    1 O32
CONECT     H311    1 C31
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     HO36    1 O36
CONECT     H441    1 C44
CONECT     H431    1 C43
CONECT     HO43    1 O43
CONECT     H421    1 C42
CONECT     HO42    1 O42
CONECT     H411    1 C41
CONECT     HO41    1 O41
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     HO46    1 O46
END   
HET    MTT             87
HETNAM     MTT MALTOTETRAOSE
FORMUL      MTT    C24 H42 O21

RESIDUE   MTU     37
CONECT      P      4 OP1  OP2  O5'  O1
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O1     2 P    HO1
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT      HO1    1 O1
END   
HET    MTU             37
HETNAM     MTU 9-BETA-D-RIBOFURANOSYL-9H-PURIN-2-AMINE
FORMUL      MTU    C10 H14 N5 O7 P1

RESIDUE   MTV     36
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H21N H22N
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     2 C6   C9
CONECT      C6     3 N5   C7   C1'
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  H8
CONECT      C9     3 C4   N5   C10
CONECT      C10    3 N1   N8   C9
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 C1' MOM1
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 C2' MOM1
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C7   C3'
CONECT      C4'    4 C3'  O4' H4'1 H4'2
CONECT      O4'    2 C4'  P
CONECT      P      4 O4'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     MOM1    4 S1'  S2'  OM1  OM2
CONECT      OM1    1MOM1
CONECT      OM2    2MOM1 HM11
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H7     1 C7
CONECT      H8     1 N8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     HM11    1 OM2
END   
HET    MTV             36
HETNAM     MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)
FORMUL      MTV    C10 H9 Mo1 N5 O8 P1 S2 1-

RESIDUE   MTW     43
CONECT      C      3 N1   N    H
CONECT      N1     2 C    C1
CONECT      C1     3 N1   N2   H1
CONECT      N2     2 C1   N
CONECT      N      3 C    N2   C2
CONECT      C2     4 N    C3  H2C1 H2C2
CONECT      C3     3 C2   C4   C17
CONECT      C4     3 C3   C5   H4
CONECT      C17    3 C3   C18  H17
CONECT      C18    3 C17  C6   H18
CONECT      C6     3 C18  C5   H6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   N3   C8
CONECT      N3     2 C7   C10
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   N4   H9
CONECT      N4     2 C9   C10
CONECT      C10    3 N3   N4   N5
CONECT      N5     2 C10  C11
CONECT      C11    3 N5   C14  C12
CONECT      C14    3 C11  C15  H14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C16    3 C13  C15  H16
CONECT      C15    3 C14  C16  N6
CONECT      N6     3 C15  O2   O1
CONECT      O2     1 N6
CONECT      O1     1 N6
CONECT      H      1 C
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
END   
HET    MTW             43
HETNAM     MTW HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL
HETNAM   2 MTW )PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM
FORMUL      MTW    C19 H15 N7 O2

RESIDUE   MTX     55
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NA4  C4A
CONECT      NA4    3 C4  HN41 HN42
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CM   C14
CONECT      CM     4 N10  HM1  HM2  HM3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT     HN41    1 NA4
CONECT     HN42    1 NA4
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
END   
HET    MTX             55
HETNAM     MTX METHOTREXATE
FORMUL      MTX    C20 H22 N8 O5

RESIDUE   MTY     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   OH
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH     2 CE2  HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HZ     1 CZ
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    MTY             24
HETNAM     MTY META-TYROSINE
FORMUL      MTY    C9 H11 N1 O3

RESIDUE   MTZ     46
CONECT      C14    4 C15  N5  H141 H142
CONECT      C15    4 C14  O   H151 H152
CONECT      O      2 C15  C16
CONECT      C16    4 O    C17 H161 H162
CONECT      C17    4 C16  N5  H171 H172
CONECT      N5     3 C14  C17  C11
CONECT      C11    3 N5   C12  C10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C13  C9   N4
CONECT      N4     2 C8   C5
CONECT      C5     3 N4   N2   N3
CONECT      N2     2 C5   C4
CONECT      N3     2 C5   C6
CONECT      C6     3 N3   C7   H6
CONECT      C7     4 C6   C4  H7C1 H7C2
CONECT      C4     3 N2   C7   C3
CONECT      C3     3 C4   S    C1
CONECT      S      2 C3   C
CONECT      C1     3 C3   C2   N1
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      N1     2 C1   C
CONECT      C      3 S    N1   N
CONECT      N      3 C    HN1  HN2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    MTZ             46
HETNAM     MTZ 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-
HETNAM   2 MTZ DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE
FORMUL      MTZ    C18 H20 N6 O1 S1

RESIDUE   MU0     93
CONECT      O5     1 C26
CONECT      C26    3 O5   C27  N4
CONECT      C27    4 C26  O28  C32  H27
CONECT      O28    2 C27  C30
CONECT      C30    3 O28  O30  N31
CONECT      O30    1 C30
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 C27  N31 H321 H322
CONECT      C33    3 N31  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C33  C35  H34
CONECT      N4     3 C26  C25  HN4
CONECT      C25    4 N4   C29  C24  H25
CONECT      C29    4 C25  C4  H291 H292
CONECT      C4     3 C29  C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      C24    4 C25  O4   C23  H24
CONECT      O4     2 C24  HO4
CONECT      C23    4 C24  C12 H231 H232
CONECT      C12    4 C23  N3   C22  H12
CONECT      N3     3 C12  C11  HN3
CONECT      C11    3 N3   O2   C10
CONECT      O2     1 C11
CONECT      C10    4 C11  C13  N1   H10
CONECT      C13    4 C10  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      N1     3 C10  C2   C3
CONECT      C2     4 N1   C39 H21A  H22
CONECT      C39    4 C2   C1  H391 H392
CONECT      C3     3 N1   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 C39  N2   H11 H12A
CONECT      C22    4 C12  C20 H221 H222
CONECT      C20    3 C22  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  H16
CONECT      C21    3 C20  C16  H21
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      HN4    1 N4
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H24    1 C24
CONECT      HO4    1 O4
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      HN2    1 N2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H21    1 C21
END   
HET    MU0             93
HETNAM     MU0 (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL
HETNAM   2 MU0 -2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5
HETNAM   3 MU0 -PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXA
HETNAM   4 MU0 MIDE
FORMUL      MU0    C37 H45 N5 O6

RESIDUE   MU1     92
CONECT      O1     1 C3
CONECT      C3     3 O1   C2   N1
CONECT      C2     4 C3  H21A  H22  H23
CONECT      N1     3 C3   C10  HN1
CONECT      C10    4 N1   C13  C11  H10
CONECT      C13    4 C10  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C11    3 C10  O2   N3
CONECT      O2     1 C11
CONECT      N3     3 C11  C12  HN3
CONECT      C12    4 N3   C22  C23  H12
CONECT      C22    4 C12  C20 H221 H222
CONECT      C20    3 C22  C21  C19
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C21  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      C23    4 C12  C24 H231 H232
CONECT      C24    4 C23  O4   C25  H24
CONECT      O4     2 C24  HO4
CONECT      C25    4 C24  C29  N4   H25
CONECT      C29    4 C25  C4  H291 H292
CONECT      C4     3 C29  C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N4     3 C25  C26  HN4
CONECT      C26    3 N4   O5   C27
CONECT      O5     1 C26
CONECT      C27    4 C26  C32  O28  H27
CONECT      C32    4 C27  N31 H321 H322
CONECT      O28    2 C27  C30
CONECT      C30    3 O28  O30  N31
CONECT      O30    1 C30
CONECT      N31    3 C32  C30  C33
CONECT      C33    3 N31  C38  C34
CONECT      C38    3 C33  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C36  C34  C39
CONECT      C39    3 C35  O39  C40
CONECT      O39    1 C39
CONECT      C40    4 C39 H401 H402 H403
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HO4    1 O4
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN4    1 N4
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H34    1 C34
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    MU1             92
HETNAM     MU1 N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-
HETNAM   2 MU1 2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HY
HETNAM   3 MU1 DROXY-5-PHENYLPENTYL]-L-VALINAMIDE
FORMUL      MU1    C37 H44 N4 O7

RESIDUE   MU2     66
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HB
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C18
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C18    4 O3   C20  C19  H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      N4     3 C19  C21  HD
CONECT      C21    4 N4   C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O19  N5
CONECT      O19    1 C22
CONECT      N5     3 C22  C24  HE
CONECT      C24    4 N5   C25  C28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  N20  O21
CONECT      N20    3 C27  HA1  HB2
CONECT      O21    1 C27
CONECT      C28    3 C24  O22  O23
CONECT      O22    2 C28  H22
CONECT      O23    1 C28
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      HB     1 N2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HD     1 N4
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HE     1 N5
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HA1    1 N20
CONECT      HB2    1 N20
CONECT      H22    1 O22
END   
HET    MU2             66
HETNAM     MU2 N-ACETYLMURAMYL-L-ALANYL-D-ISOGLUTAMINE
FORMUL      MU2    C19 H32 N4 O11

RESIDUE   MUA     19
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   O8
CONECT      N9     3 C4   C8   C10
CONECT      C10    4 N9  H101 H102 H103
CONECT      O8     1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN7    1 N7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    MUA             19
HETNAM     MUA 9-METHYL URIC ACID
FORMUL      MUA    C6 H6 N4 O3

RESIDUE   MUB     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4A
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C10  C11  O3   H9
CONECT      C10    3 C9   O11  O10
CONECT      C11    4 C9  H111 H112 H113
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C9
CONECT      O4     2 C4   H4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O11    2 C10  H1'
CONECT      O10    1 C10
CONECT      N2     3 C2   C7   HN2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 O4
CONECT      H1'    1 O11
CONECT      HO1    1 O1
END   
HET    MUB             39
HETNAM     MUB N-ACETYLMURAMIC ACID
FORMUL      MUB    C11 H19 N1 O8

RESIDUE   MUC     16
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O6   O3
CONECT      O6     1 C6
CONECT      O3     2 C6   C3
CONECT      C3     4 C4   O3   C2   H3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO1    1 O1
END   
HET    MUC             16
HETSYN     MUC muconolactone
HETNAM     MUC [(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
FORMUL      MUC    C6 H6 O4

RESIDUE   MUD     36
CONECT      O3     2 C2   HO3
CONECT      C2     3 O3   O1   C4
CONECT      O1     1 C2
CONECT      C4     4 C2   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   N10  H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      N10    3 C6   C11 HN10
CONECT      C11    3 N10  O20  N12
CONECT      O20    1 C11
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C17  C14  H13
CONECT      C17    3 C13  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      C14    4 C13  S15  H14 H14A
CONECT      S15    2 C14  C16
CONECT      C16    4 S15  H16 H16A H16B
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     HO18    1 O18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    MUD             36
HETSYN     MUD (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)penta
HETSYN   2 MUD nedioic acid
HETNAM     MUD N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L
HETNAM   2 MUD -glutamic acid
FORMUL      MUD    C10 H16 N2 O7 S1

RESIDUE   MUF     63
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      C20    3 C17  O52  C52
CONECT      O52    1 C20
CONECT      C28    3 C3   O76  O82
CONECT      O76    1 C28
CONECT      O82    2 C28 HO82
CONECT      C52    3 C20  C53  C57
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  O57
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C52  C56  H57
CONECT      O57    2 C55 HO57
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HO82    1 O82
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT     HO57    1 O57
END   
HET    MUF             63
HETNAM     MUF (8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)ca
HETNAM   2 MUF rbonyl]androsta-3,5-diene-3-carboxylic acid
FORMUL      MUF    C27 H32 O4

RESIDUE   MUG     42
CONECT      O1     2 C2   C8A
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM4  C4A
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O1'
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 O1   C4A  C8
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 C7   C1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      H3     1 C3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
END   
HET    MUG             42
HETNAM     MUG 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE
FORMUL      MUG    C16 H18 O8

RESIDUE   MUH     51
CONECT      C9     3 C10  C14  N3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N4
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C12 H151 H152 H153
CONECT      N3     3 C9   C8   HN3
CONECT      C8     3 N3   C17  O1
CONECT      C16    3 C17  C6   H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C7
CONECT      C20    3 C19  C6   H20
CONECT      C6     3 C16  C20  H6
CONECT      C7     4 C19  F3   F1   F2
CONECT      F3     1 C7
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      N4     3 C11  C5   HN4
CONECT      C21    3 C22  C5   C4
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  N5   H24
CONECT      N5     2 C24  C5
CONECT      C5     3 N4   C21  N5
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   N2   H3
CONECT      N2     2 C3   C4
CONECT      C4     3 C21  C1   N2
CONECT      O1     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    MUH             51
HETNAM     MUH N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHEN
HETNAM   2 MUH YL}-3-(TRIFLUOROMETHYL)BENZAMIDE
FORMUL      MUH    C24 H18 F3 N5 O1

RESIDUE   MUI     84
CONECT      O45    1 C46
CONECT      C46    3 O45  C47  C40
CONECT      C47    4 C46 H471 H472 H473
CONECT      C40    3 C46  C41  C45
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C45    3 C40  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C42  C44  N24
CONECT      N24    3 C43  C26  C25
CONECT      C26    3 N24  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26  C29
CONECT      C25    4 N24  C29 H251 H252
CONECT      C29    4 O28  C25  C21  H29
CONECT      C21    3 C29  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   O19  C3
CONECT      O19    2 C2   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    MUI             84
HETNAM     MUI (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3
HETNAM   2 MUI -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX
HETNAM   3 MUI O-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUI    C33 H39 N3 O8 S1

RESIDUE   MUJ     49
CONECT      N1     2 C3   C5
CONECT      C2     3 C3   C4   C7
CONECT      C3     3 N1   C2   N26
CONECT      C4     3 C2   N6   H4
CONECT      C5     3 N1   N6   N27
CONECT      N6     2 C4   C5
CONECT      C7     4 C2   C8  H71C H72C
CONECT      C8     3 C7   C10  C12
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C8   C9   H10
CONECT      C11    3 C9   C13  O16
CONECT      C12    3 C8   C13  H12
CONECT      C13    3 C11  C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      O16    2 C11  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    3 C17  C20  C22
CONECT      C19    3 C20  C21  H19
CONECT      C20    3 C18  C19  H20
CONECT      C21    3 C19  C23  O24
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C21  C22  H23
CONECT      O24    2 C21  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      N26    3 C3  H261 H262
CONECT      N27    3 C5  H271 H272
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MUJ             49
HETNAM     MUJ 5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-
HETNAM   2 MUJ 2,4-diamine
FORMUL      MUJ    C20 H22 N4 O3

RESIDUE   MUL     81
CONECT      O1     1 C3
CONECT      O2     2 C11  HO2
CONECT      C1     4 C2   C9  H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O1   C2   C4
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   C14  C15
CONECT      C6     4 C5   C7   C16  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C1   C4   C8   C10
CONECT      C10    4 C9   C11  C17  H10
CONECT      C11    4 O2   C10  C12  H11
CONECT      C12    4 C11  C13  C18  C19
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C5   C13  O3   H14
CONECT      C15    4 C5  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      C17    4 C10 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    3 C12  C20  H19
CONECT      C20    3 C19 H201 H202
CONECT      O3     2 C14  C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    4 C21  S1  H221 H222
CONECT      S1     2 C22  C23
CONECT      C23    4 S1   C24 H231 H232
CONECT      C24    4 C23  N1  H241 H242
CONECT      N1     3 C24  C25  C27
CONECT      C25    4 N1   C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 N1   C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      HO2    1 O2
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MUL             81
HETSYN     MUL (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-
HETSYN   2 MUL OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8
HETSYN   3 MUL -YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
HETNAM     MUL TIAMULIN
FORMUL      MUL    C28 H47 N1 O4 S1

RESIDUE   MUP     43
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      CM     4 O2P  HM1  HM2  HM3
CONECT      O1P    1 P
CONECT      O2P    2 CM   P
CONECT      O3P    2 P   HOP3
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
END   
HET    MUP             43
HETNAM     MUP METHOXYUNDECYLPHOSPHINIC ACID
FORMUL      MUP    C12 H27 O3 P1

RESIDUE   MUR     34
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C7
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 O3   C8   C9   H7
CONECT      C8     3 C7   O8   O9
CONECT      O8     1 C8
CONECT      O9     2 C8   HO9
CONECT      C9     4 C7   H91  H92  H93
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    MUR             34
HETNAM     MUR MURAMIC ACID
FORMUL      MUR    C9 H17 N1 O7

RESIDUE   MUS     58
CONECT      O16    2 C16  H16
CONECT      C16    4 O16  C15 H161 H162
CONECT      C15    4 C16  O15  C14  H15
CONECT      O15    2 C15  H2
CONECT      C14    4 C15  O14  C13  H14
CONECT      O14    2 C14  H1
CONECT      C13    4 C14  O13  C12  H13
CONECT      O13    2 C13  C9
CONECT      C12    4 C13  N12  C11  H12
CONECT      N12    3 C12  C17  H4
CONECT      C17    3 N12  C18  O17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O17    1 C17
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  H7
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 O13  C10  C19  O9
CONECT      C19    3 C9   O19  O20
CONECT      O19    2 C19  H19
CONECT      O20    1 C19
CONECT      O9     2 C9   C7
CONECT      C7     3 O9   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   C4A  O1
CONECT      C4A    3 C8A  C5   C4
CONECT      C5     3 C6   C4A  H5
CONECT      O1     2 C8A  C2
CONECT      C2     3 O1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C4A  C3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H16    1 O16
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H2     1 O15
CONECT      H14    1 C14
CONECT      H1     1 O14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H4     1 N12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H7     1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H19    1 O19
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    MUS             58
HETSYN     MUS METHYLUMBELLIFERYL SIALIC ACID
HETNAM     MUS 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDE
HETNAM   2 MUS OXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID
FORMUL      MUS    C21 H25 N1 O11

RESIDUE   MUT     84
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O19  C7
CONECT      O19    2 C2   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C29
CONECT      O22    1 C21
CONECT      C29    4 C21  O28  C25  H29
CONECT      O28    2 C29  C26
CONECT      C26    3 O28  O27  N24
CONECT      O27    1 C26
CONECT      C25    4 C29  N24 H251 H252
CONECT      N24    3 C26  C25  C43
CONECT      C43    3 N24  C44  C42
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C40  H45
CONECT      C40    3 C45  C41  H40
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C40  C42  C46
CONECT      C46    3 C41  O45  C47
CONECT      O45    1 C46
CONECT      C47    4 C46 H471 H472 H473
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H29    1 C29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    MUT             84
HETNAM     MUT (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3
HETNAM   2 MUT -{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OX
HETNAM   3 MUT O-1,3-OXAZOLIDINE-5-CARBOXAMIDE
FORMUL      MUT    C33 H39 N3 O8 S1

RESIDUE   MUU     71
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O19  C2
CONECT      O19    2 C7   C18
CONECT      C18    4 O19 H181 H182 H183
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  O26  N27
CONECT      O26    1 C25
CONECT      N27    3 C25  C28 HN27
CONECT      C28    4 N27 H281 H282 H283
CONECT      H6     1 C6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HN27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MUU             71
HETNAM     MUU N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPH
HETNAM   2 MUU ENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAM
HETNAM   3 MUU IDE
FORMUL      MUU    C26 H35 N3 O6 S1

RESIDUE   MUV     64
CONECT      O26    1 C25
CONECT      C25    3 O26  N27  C24
CONECT      N27    3 C25  C28 HN27
CONECT      C28    4 N27 H281 H282 H283
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C21 H231 H232
CONECT      C21    3 C23  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   O4   C1
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C5   C2   H1
CONECT     HN27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    MUV             64
HETNAM     MUV N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFO
HETNAM   2 MUV NYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
FORMUL      MUV    C23 H31 N3 O6 S1

RESIDUE   MUW     91
CONECT      O9     1 S7
CONECT      S7     4 O9   O8   C1   N10
CONECT      O8     1 S7
CONECT      C1     3 S7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C15  C5
CONECT      C15    4 C4   N45 H151 H152
CONECT      N45    3 C15 H451 H452
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N10    3 S7   C11  C16
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C16    4 N10  C22  C17  H16
CONECT      C22    4 C16  O23 H221 H222
CONECT      O23    2 C22 HO23
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C39 HN21
CONECT      C39    3 N21  O40  C37
CONECT      O40    1 C39
CONECT      C37    4 C39  N38  C30  H37
CONECT      N38    3 C37  C41 HN38
CONECT      C41    3 N38  O42  O43
CONECT      O42    2 C41  C44
CONECT      C44    4 O42 H441 H442 H443
CONECT      O43    1 C41
CONECT      C30    4 C37  C24  C31  H30
CONECT      C24    3 C30  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H451    1 N45
CONECT     H452    1 N45
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H16    1 C16
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO23    1 O23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HN21    1 N21
CONECT      H37    1 C37
CONECT     HN38    1 N38
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H30    1 C30
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    MUW             91
HETNAM     MUW N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)A
HETNAM   2 MUW MINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHE
HETNAM   3 MUW NYL-L-PHENYLALANINAMIDE
FORMUL      MUW    C34 H46 N4 O6 S1

RESIDUE   MV1     60
CONECT      C      3 C9   N15  O25
CONECT      N      3 C6   C8   HN
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   O2   H2   H2A
CONECT      O2     2 C2   HO2
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      C5     4 C1   C6   O5'  H5
CONECT      C6     3 N    C5   O6'
CONECT      C8     4 N    C9   H8   H8A
CONECT      C9     4 C    C8   H9   H9A
CONECT      N15    3 C    C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C
CONECT      O5'    2 C5  HO5'
CONECT      O6'    1 C6
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HO5'    1 O5'
END   
HET    MV1             60
HETNAM     MV1 (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxo
HETNAM   2 MV1 propyl]butanamide
FORMUL      MV1    C18 H36 N2 O4

RESIDUE   MV2     33
CONECT      C      4 O    C9   H    HA
CONECT      N      3 C6   C8   HN
CONECT      O      2 C    HO
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   O2   H2   H2A
CONECT      O2     2 C2   HO2
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      C5     4 C1   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     3 N    C5   O6
CONECT      O6     1 C6
CONECT      C8     4 N    C9   H8   H8A
CONECT      C9     4 C    C8   H9   H9A
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    MV2             33
HETSYN     MV2 L-Pantothenol
HETNAM     MV2 (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbuta
HETNAM   2 MV2 namide
FORMUL      MV2    C9 H19 N1 O4

RESIDUE   MV7    118
CONECT      O10    1 C37
CONECT      C37    3 O10  N5   C36
CONECT      N5     3 C37  C38  HN5
CONECT      C38    4 N5   C40  C39  H38
CONECT      C40    3 C38  C43  C41
CONECT      C43    3 C40  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C42  H45
CONECT      C42    3 C45  C41  H42
CONECT      C41    3 C40  C42  H41
CONECT      C39    4 C38  H39 H39A H39B
CONECT      C36    3 C37  C34  C35
CONECT      C34    3 C36  C31  H34
CONECT      C31    3 C34  N4   C30
CONECT      N4     3 C31  S    C32
CONECT      S      4 N4   O9   C33  O8
CONECT      O9     1 S
CONECT      C33    4 S    H33 H33A H33B
CONECT      O8     1 S
CONECT      C32    4 N4   H32 H32A H32B
CONECT      C30    3 C31  C29  H30
CONECT      C35    3 C36  C29  H35
CONECT      C29    3 C30  C35  C28
CONECT      C28    3 C29  O7   N3
CONECT      O7     1 C28
CONECT      N3     3 C28  C20  HN3
CONECT      C20    4 N3   C21  C19  H20
CONECT      C21    4 C20  O6   H21 H21A
CONECT      O6     2 C21  C22
CONECT      C22    3 O6   C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  F2   C25
CONECT      F2     1 C26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  F1   C23
CONECT      F1     1 C24
CONECT      C23    3 C22  C24  H23
CONECT      C19    4 C20  O5   C18  H19
CONECT      O5     2 C19  HO5
CONECT      C18    4 C19  C14  H18 H18A
CONECT      C14    4 C18  O3   C13  H14
CONECT      O3     2 C14  C15
CONECT      C15    4 O3   C16  H15 H15A
CONECT      C16    4 C15  O4   H16 H16A
CONECT      O4     2 C16  C17
CONECT      C17    4 O4   H17 H17A H17B
CONECT      C13    3 C14  O2   N2
CONECT      O2     1 C13
CONECT      N2     3 C13  C9   HN2
CONECT      C9     4 N2   C10  C1   H9
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10  H12 H12A H12B
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C1     3 C9   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HN5    1 N5
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      HN3    1 N3
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      HO5    1 O5
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    MV7            118
HETSYN     MV7 N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylc
HETSYN   2 MV7 arbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2
HETSYN   3 MV7 -methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino
HETSYN   4 MV7 )-N'-((R)-1-phenyl-ethyl)-isophthalamide
HETNAM     MV7 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-me
HETNAM   2 MV7 thoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylami
HETNAM   3 MV7 no)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methyl
HETNAM   4 MV7 sulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dica
HETNAM   5 MV7 rboxamide
FORMUL      MV7    C45 H55 F2 N5 O10 S1

RESIDUE   MVA     22
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    MVA             22
HETNAM     MVA N-METHYLVALINE
FORMUL      MVA    C6 H13 N1 O2

RESIDUE   MVB     48
CONECT      O1     2 C9   HO1
CONECT      C1     3 O2   O3   C10
CONECT      O2     1 C1
CONECT      O3     2 C1   C7
CONECT      O5     2 C20  HO5
CONECT      C7     4 O3   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 O1   C8   C10  H9
CONECT      C10    4 C1   C9  H101 H102
CONECT      C11    4 C15 H111 H112 H113
CONECT      C12    4 C7   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C19  H14
CONECT      C15    4 C11  C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    4 C14  C18  C20  H19
CONECT      C20    4 O5   C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C18  C22  H23
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
END   
HET    MVB             48
HETNAM     MVB (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2
HETNAM   2 MVB R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-
HETNAM   3 MVB 1-NAPHTHALENOL
FORMUL      MVB    C18 H26 O4

RESIDUE   MVC     65
CONECT      C17    4 C16  C18 H171 H172
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C16    4 C17  C15 H161 H162
CONECT      C10    4 C9   C11 H101 H102
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C24    4 C22  O25 H241 H242
CONECT      C15    4 C16  C14 H151 H152
CONECT      C11    4 C10  C12 H111 H112
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C14    4 C15  C13 H141 H142
CONECT      C12    3 C11  C13  H12
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C13    3 C14  C12  H13
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C1  H31C H32C
CONECT      C21    4 C22  O20 H211 H212
CONECT      C22    4 C24  C21  O23  H22
CONECT      O19    1 C1
CONECT      C1     3 C3   O19  O25
CONECT      O25    2 C24  C1
CONECT      O23    2 C22  H23
CONECT      O20    2 C21  H20
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H12    1 C12
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H13    1 C13
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 O20
CONECT      H23    1 O23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    MVC             65
HETSYN     MVC 11.7 MAG
HETNAM     MVC MONOVACCENIN
FORMUL      MVC    C21 H40 O4

RESIDUE   MVD     77
CONECT      O3     2 C3   HO3
CONECT      O25    2 C25  H25
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O25  C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      C28    4 C2  H281 H282 H283
CONECT      HO3    1 O3
CONECT      H25    1 O25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MVD             77
HETSYN     MVD 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METH
HETSYN   2 MVD YL-,(1A,2A,3B,5Z,7E)
HETNAM     MVD 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3
FORMUL      MVD    C28 H46 O3

RESIDUE   MVF     63
CONECT      C1     4 C2   C6   C8   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5  H61C H62C
CONECT      N7     3 C8   C28  H7
CONECT      C8     4 C1   N7   C9   H8
CONECT      C9     3 C8   O0   N11
CONECT      O0     1 C9
CONECT      N11    3 C9   C12  C27
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C23    3 C20  N25  N24
CONECT      N25    3 C23 H25A H25B
CONECT      N24    2 C23  H24
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 N11  C26 H271 H272
CONECT      C28    4 N7   C29 H281 H282
CONECT      C29    3 C28  O30  N30
CONECT      O30    1 C29
CONECT      N30    3 C29 H301 H302
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H7     1 N7
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H12    1 C12
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT     H25A    1 N25
CONECT     H25B    1 N25
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    MVF             63
HETNAM     MVF (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-
HETNAM   2 MVF 2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl
HETNAM   3 MVF ]azetidine-2-carboxamide
FORMUL      MVF    C22 H32 N6 O3

RESIDUE   MVI    104
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAD    4 CBH  HAD HADA HADB
CONECT      CAE    4 CBI  HAE HAEA HAEB
CONECT      CAF    4 CBJ  HAF HAFA HAFB
CONECT      CAG    4 NBU  HAG HAGA HAGB
CONECT      CAH    4 NBU  HAH HAHA HAHB
CONECT      OAI    1 CBD
CONECT      OAJ    1 CBE
CONECT      OAK    2 CBL HOAK
CONECT      OAL    2 CBM HOAL
CONECT      OAM    2 CBN HOAM
CONECT      OAN    2 CBO HOAN
CONECT      CAO    3 CAP  CAQ  HAO
CONECT      CAP    3 CAO  CAT  HAP
CONECT      CAQ    3 CAO  CBE  HAQ
CONECT      CAR    3 CAS  CBD  HAR
CONECT      CAS    3 CAR  CBF  HAS
CONECT      CAT    3 CAP  CBK  HAT
CONECT      CAU    4 CAA  CBP  HAU HAUA
CONECT      CAV    4 OAY  CBK  HAV HAVA
CONECT      CAW    4 CBH  CBI  HAW HAWA
CONECT      CAX    4 CBG  CBT  HAX HAXA
CONECT      OAY    2 CAV  CBQ
CONECT      OAZ    2 CBD  CBP
CONECT      OBA    2 CBG  CBR
CONECT      OBB    2 CBJ  CBQ
CONECT      OBC    2 CBR  CBS
CONECT      CBD    3 OAI  CAR  OAZ
CONECT      CBE    3 OAJ  CAQ  CBH
CONECT      CBF    4 CAB  CAS  CBS  HBF
CONECT      CBG    4 CAC  CAX  OBA  HBG
CONECT      CBH    4 CAD  CAW  CBE  HBH
CONECT      CBI    4 CAE  CAW  CBS  HBI
CONECT      CBJ    4 CAF  OBB  CBL  HBJ
CONECT      CBK    4 CAT  CAV  CBP  HBK
CONECT      CBL    4 OAK  CBJ  CBM  HBL
CONECT      CBM    4 OAL  CBL  CBN  HBM
CONECT      CBN    4 OAM  CBM  CBQ  HBN
CONECT      CBO    4 OAN  CBR  CBT  HBO
CONECT      CBP    4 CAU  OAZ  CBK  HBP
CONECT      CBQ    4 OAY  OBB  CBN  HBQ
CONECT      CBR    4 OBA  OBC  CBO  HBR
CONECT      CBS    4 OBC  CBF  CBI  HBS
CONECT      CBT    4 CAX  CBO  NBU  HBT
CONECT      NBU    3 CAG  CAH  CBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT     HOAM    1 OAM
CONECT     HOAN    1 OAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBT    1 CBT
END   
HET    MVI            104
HETSYN     MVI [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trime
HETSYN   2 MVI thyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-b
HETSYN   3 MVI eta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-tr
HETSYN   4 MVI ien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
HETNAM     MVI Mycinamicin VI
FORMUL      MVI    C35 H57 N1 O11

RESIDUE   MVL     26
CONECT      C1     3 N10  N1   C2
CONECT      N10    3 C1   C5   C8
CONECT      C3     4 C4   O3   C2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 N10  C4   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 N10  C7   H8
CONECT      N1     2 C1   C7
CONECT      O3     2 C3   HA
CONECT      O2     2 C2   HC
CONECT      O4     2 C4   HB
CONECT      C2     4 C1   C3   O2   H2
CONECT      O6     2 C6   H6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H7     1 C7
CONECT      HC     1 O2
END   
HET    MVL             26
HETSYN     MVL Mannoimidazole
HETNAM     MVL (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDA
HETNAM   2 MVL ZO[1,2-A]PYRIDINE-6,7,8-TRIOl
FORMUL      MVL    C8 H12 N2 O4

RESIDUE   MW1      4
CONECT      MN     1 O1
CONECT      O1     3 MN  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    MW1              4
HETNAM     MW1 MANGANESE ION, 1 WATER COORDINATED
FORMUL      MW1    H2 Mn1 O1 2+

RESIDUE   MW2      7
CONECT      MN     2 O1   O2
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    MW2              7
HETNAM     MW2 MANGANESE DIHYDRATE ION
FORMUL      MW2    H4 Mn1 O2 2+

RESIDUE   MW3     10
CONECT      MN     3 O1   O2   O3
CONECT      O1     3 MN  HO11 HO12
CONECT      O2     3 MN  HO21 HO22
CONECT      O3     3 MN  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    MW3             10
HETNAM     MW3 MANGANESE ION, 3 WATERS COORDINATED
FORMUL      MW3    H6 Mn1 O3 2+

RESIDUE   MW5     27
CONECT      O      1 C5
CONECT      C5     3 O    N2   C4
CONECT      N2     3 C5   N3   C2
CONECT      N3     2 N2   C1
CONECT      C1     3 N3   N1   H1
CONECT      C4     3 C5   C3   C6
CONECT      C3     3 C4   CL   N4
CONECT      CL     1 C3
CONECT      N4     2 C3   C2
CONECT      C2     3 N2   N4   N1
CONECT      N1     3 C1   C2   HA
CONECT      C6     4 C4   C7  H61C H62C
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    MW5             27
HETNAM     MW5 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-
HETNAM   2 MW5 one
FORMUL      MW5    C12 H9 Cl1 N4 O1

RESIDUE   MWL     51
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   N4   H3
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N7
CONECT      N7     3 C3   C8   C12
CONECT      C8     4 N7   C9   H4   H5
CONECT      C9     4 C8   N10  H6   H7
CONECT      C12    4 N7   C11  H8   H9
CONECT      C11    4 C12  N10  H10  H11
CONECT      N10    3 C9   C11  C13
CONECT      C13    3 N10  C14  N18
CONECT      C14    3 C13  C15  H12
CONECT      N18    2 C13  N17
CONECT      N17    2 N18  C16
CONECT      C16    3 N17  C20  C15
CONECT      C20    3 C16  C21  C25
CONECT      C21    3 C20  C22  H13
CONECT      C22    3 C21  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C20  C24  H17
CONECT      C15    3 C14  C16  C19
CONECT      C19    3 C15  C30  C26
CONECT      C30    3 C19  C29  H18
CONECT      C26    3 C19  C27  H19
CONECT      C27    3 C26  N28  H20
CONECT      N28    2 C27  C29
CONECT      C29    3 C30  N28  H21
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C14
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C30
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C29
END   
HET    MWL             51
HETNAM     MWL 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazi
HETNAM   2 MWL n-1-yl]pyridazine
FORMUL      MWL    C23 H21 N7

RESIDUE   MWP     19
CONECT      O11    1 S9
CONECT      S9     4 O11  O10  C8   C3
CONECT      O10    1 S9
CONECT      C8     3 S9   C7   H1
CONECT      C7     3 C8   C2   H2
CONECT      C2     3 C7   C3   C1
CONECT      C3     3 S9   C2   C4
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   N12  C6
CONECT      N12    3 C5   H4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H7
CONECT      H1     1 C8
CONECT      H2     1 C7
CONECT      H3     1 C4
CONECT      H4     1 N12
CONECT      H5     1 N12
CONECT      H6     1 C6
CONECT      H7     1 C1
END   
HET    MWP             19
HETSYN     MWP 6-amino-benzothiophene-1,1-dione
HETNAM     MWP 1-benzothiophen-6-amine 1,1-dioxide
FORMUL      MWP    C8 H7 N1 O2 S1

RESIDUE   MX1     48
CONECT      O4     2 C7   HO4
CONECT      C7     3 O4   O3   C4
CONECT      O3     1 C7
CONECT      C4     3 C7   N1   C5
CONECT      N1     2 C4   C3
CONECT      C5     3 C4   C8   C6
CONECT      C8     3 C5   H81  H82
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C6   C3
CONECT      C3     4 N1   O2   C2   H3
CONECT      C2     4 C3   C1   O5   N2
CONECT      C1     3 C2   O32  O31
CONECT      O32    2 C1   H32
CONECT      O31    1 C1
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   H91  H92  H93
CONECT      N2     3 C2   C10  HN2
CONECT      C10    3 N2   O6   C11
CONECT      O6     1 C10
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    3 C11  O8   O7
CONECT      O8     2 C12  HO8
CONECT      O7     1 C12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  O9   C15
CONECT      O9     2 C16  HO9
CONECT      C15    3 C14  C16  H15
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H32    1 O32
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      HO8    1 O8
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HO9    1 O9
CONECT      H15    1 C15
END   
HET    MX1             48
HETSYN     MX1 MOXALACTAM (HYDROLYZED)
HETNAM     MX1 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMI
HETNAM   2 MX1 NO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZIN
HETNAM   3 MX1 E-4-CARBOXYLIC ACID
FORMUL      MX1    C18 H18 N2 O10

RESIDUE   MX3     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3  H7C1 H7C2
CONECT      C9     4 C10  C15 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3  H141 H142 H143
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  C14
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  H8
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H8     1 O8
END   
HET    MX3             40
HETSYN     MX3 AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
HETNAM     MX3 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACE
HETNAM   2 MX3 TIC ACID
FORMUL      MX3    C14 H19 N3 O4

RESIDUE   MX4     36
CONECT      C2     4 C3   C7  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C9
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  N16
CONECT      C10    4 N9   C18 H101 H102
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C9
CONECT      C18    3 C10  O19  O20
CONECT      C9     4 O6   C17 H9C1 H9C2
CONECT      O19    1 C18
CONECT      N16    3 N9  H161 H162
CONECT      O20    2 C18  H20
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H20    1 O20
END   
HET    MX4             36
HETNAM     MX4 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MX4    C13 H16 N2 O5

RESIDUE   MX5     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     4 C1   C19 H2C1 H2C2
CONECT      N20    3 N2  H201 H202
CONECT      C4     3 C5   C24  H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N3   C24
CONECT      C9     4 C10  C15 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3   C19 H141 H142
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  C14
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      C19    4 C2   C14 H191 H192
CONECT      O8     2 C13  H8
CONECT      C24    3 C4   C7   H24
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H8     1 O8
CONECT      H24    1 C24
END   
HET    MX5             41
HETSYN     MX5 {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-EN
HETSYN   2 MX5 OYL]-HYDRAZINO}-ACETIC ACID
HETNAM     MX5 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDR
HETNAM   2 MX5 AZINO}ACETIC ACID
FORMUL      MX5    C15 H19 N3 O4

RESIDUE   MXA     43
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  HN41 HN42
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   C1'  H91  H92
CONECT      C1'    3 C9   C2'  C6'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    2 C2'  C21
CONECT      C21    4 O2' H211 H212 H213
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  O5'  C6'
CONECT      O5'    2 C5'  C51
CONECT      C51    4 O5' H511 H512 H513
CONECT      C6'    3 C1'  C5'  H6'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H6'    1 C6'
END   
HET    MXA             43
HETNAM     MXA 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDI
HETNAM   2 MXA NE-2,4-DIAMINE
FORMUL      MXA    C17 H19 N5 O2

RESIDUE   MXC     47
CONECT      C1     3 C2   C8   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N1   N3
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 C1   C7   H8
CONECT      C9     3 C1   N2   O2
CONECT      C10    3 C5   O1   H10
CONECT      C11    4 C12  C13  N3   H11
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C11  C14  C15  S1
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  O7   H15 H15A
CONECT      C16    3 N4   O7   O8
CONECT      N1     3 C3   C6   C7
CONECT      N2     3 C9   HN2 HN2A
CONECT      N3     3 C6   C11  HN3
CONECT      N4     3 C16  HN4 HN4A
CONECT      O1     1 C10
CONECT      O2     1 C9
CONECT      O3     1 C12
CONECT      O4     2 C12  HO4
CONECT      O5     1 S1
CONECT      O6     2 S1   HO6
CONECT      O7     2 C15  C16
CONECT      O8     1 C16
CONECT      S1     3 C13  O5   O6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    MXC             47
HETNAM     MXC (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)
HETNAM   2 MXC amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic a
HETNAM   3 MXC cid
FORMUL      MXC    C16 H18 N4 O8 S1

RESIDUE   MXD     30
CONECT      NAO    3 CAE HAO1 HAO2
CONECT      CAE    3 NAO  CAF  NAC
CONECT      CAF    3 CAE  CAD  HAF
CONECT      NAC    3 CAE  OAN  CAA
CONECT      OAN    1 NAC
CONECT      CAA    3 NAC  NAM  NAB
CONECT      NAM    3 CAA HAM1 HAM2
CONECT      NAB    2 CAA  CAD
CONECT      CAD    3 CAF  NAB  NAI
CONECT      NAI    3 CAD  CAG  CAK
CONECT      CAG    4 NAI  CAH HAG1 HAG2
CONECT      CAK    4 NAI  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAJ HAL1 HAL2
CONECT      CAJ    4 CAL  CAH HAJ1 HAJ2
CONECT      CAH    4 CAG  CAJ HAH1 HAH2
CONECT     HAO1    1 NAO
CONECT     HAO2    1 NAO
CONECT      HAF    1 CAF
CONECT     HAM1    1 NAM
CONECT     HAM2    1 NAM
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
END   
HET    MXD             30
HETSYN     MXD MINOXIDIL
HETNAM     MXD 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE
FORMUL      MXD    C9 H15 N5 O1

RESIDUE   MXE     13
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   H31  H32  H33
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    MXE             13
HETNAM     MXE 2-METHOXYETHANOL
FORMUL      MXE    C3 H8 O2

RESIDUE   MXF     51
CONECT      C1     3 C2   C8   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N1   N3
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 C1   C7   H8
CONECT      C10    3 C5   O1   H10
CONECT      C11    4 C12  C13  N3   H11
CONECT      C12    3 C11  O3   O4
CONECT      C13    4 C11  C14  C15  S1
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  O7   H15 H15A
CONECT      C16    3 N4   O7   O8
CONECT      N1     3 C3   C6   C7
CONECT      N3     3 C6   C11  HN3
CONECT      N4     3 C16  C17  HN4
CONECT      O1     1 C10
CONECT      O3     1 C12
CONECT      O4     2 C12  HO4
CONECT      O5     1 S1
CONECT      O6     2 S1   HO6
CONECT      O7     2 C15  C16
CONECT      O8     1 C16
CONECT      S1     3 C13  O5   O6
CONECT      C17    4 N4   C18  H17 H17A
CONECT      C18    4 C17  N5   H18 H18A
CONECT      N5     3 C18  HN5 HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
END   
HET    MXF             51
HETSYN     MXF penam sulfone SA3-53, open form
HETNAM     MXF (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylind
HETNAM   2 MXF olizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid
FORMUL      MXF    C17 H22 N4 O7 S1

RESIDUE   MXG     76
CONECT      O34    1 C33
CONECT      C33    3 O34  C35  N32
CONECT      C35    4 C33 H351 H352 H353
CONECT      N32    3 C33  C30  H32
CONECT      C30    4 N32  C31  C28  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C28    3 C30  O29  N27
CONECT      O29    1 C28
CONECT      N27    3 C28  C23  H27
CONECT      C23    4 N27  C24  C22  H23
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H26
CONECT      O25    1 C24
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C19 H211 H212
CONECT      C19    3 C21  O20  N18
CONECT      O20    1 C19
CONECT      N18    3 C19  C12  H18
CONECT      C12    4 N18  C13  C10  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16 H171 H172
CONECT      C10    3 C12  O11  N9
CONECT      O11    1 C10
CONECT      N9     3 C10  C7   HN9
CONECT      C7     4 N9   C8   C6   HC7
CONECT      C8     3 C7   O8A  HC8
CONECT      O8A    1 C8
CONECT      C6     4 C7   S1   N5   HC6
CONECT      S1     2 C6   C2
CONECT      N5     2 C6   C4
CONECT      C4     3 N5   C4A  C3
CONECT      C4A    3 C4   O4B  O4A
CONECT      O4B    1 C4A
CONECT      O4A    2 C4A  HO4
CONECT      C3     3 C4   C3A  C2
CONECT      C3A    3 C3  HC31 HC32
CONECT      C2     4 S1   C3  HC21 HC22
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H32    1 N32
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H27    1 N27
CONECT      H23    1 C23
CONECT      H26    1 O26
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H18    1 N18
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      HN9    1 N9
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC6    1 C6
CONECT      HO4    1 O4A
CONECT     HC31    1 C3A
CONECT     HC32    1 C3A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
END   
HET    MXG             76
HETNAM     MXG 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUT
HETNAM   2 MXG YRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYL
HETNAM   3 MXG ENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      MXG    C24 H36 N6 O9 S1

RESIDUE   MXI     52
CONECT      N26    3 C8  H261 H262
CONECT      C8     3 N26  N9   C7
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C11  C7   C5
CONECT      C5     3 C6   N1   C4
CONECT      N1     3 C5   C2   H1
CONECT      C2     3 N1   C22  N3
CONECT      C22    4 C2   C24  C23  C25
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C25    4 C22 H251 H252 H253
CONECT      C4     3 C5   N3   C12
CONECT      N3     2 C2   C4
CONECT      C12    3 C4   C21  C13
CONECT      C21    3 C12  C20  H21
CONECT      C20    3 C21  C15  C19
CONECT      C15    3 C20  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  O27
CONECT      C16    3 C15  C17  H16
CONECT      O27    2 C17  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    MXI             52
HETNAM     MXI 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZO
HETNAM   2 MXI L-4-YL)PYRIDIN-2-AMINE
FORMUL      MXI    C23 H24 N4 O1

RESIDUE   MXL     56
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   N1
CONECT      C2     4 C1   C3   O5   N2
CONECT      C3     4 C2   N1   O2   H31
CONECT      N1     3 C1   C3   C4
CONECT      C4     3 N1   C5   C7
CONECT      C5     3 C4   C6   C8
CONECT      C6     4 C5   O2   H61  H62
CONECT      O2     2 C3   C6
CONECT      C7     3 C4   O3   O4
CONECT      O3     1 C7
CONECT      O4     2 C7  HO41
CONECT      C8     4 C5   S1   H81  H82
CONECT      O5     2 C2   C9
CONECT      C9     4 O5   H91  H92  H93
CONECT      N2     3 C2   C10 HN21
CONECT      C10    3 N2   O6   C11
CONECT      O6     1 C10
CONECT      C11    4 C10  C12  C13 H111
CONECT      C12    3 C11  O7   O8
CONECT      O7     2 C12 HO71
CONECT      O8     1 C12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  O9
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      O9     2 C16 HO91
CONECT      S1     2 C8   C19
CONECT      C19    3 S1   N3   N6
CONECT      N3     2 C19  N4
CONECT      N4     2 N3   N5
CONECT      N5     2 N4   N6
CONECT      N6     3 C19  N5   C20
CONECT      C20    4 N6  H201 H202 H203
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO41    1 O4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN21    1 N2
CONECT     H111    1 C11
CONECT     HO71    1 O7
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     HO91    1 O9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MXL             56
HETSYN     MXL 7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-
HETSYN   2 MXL ((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-
HETSYN   3 MXL AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
HETNAM     MXL MOXALACTAM
FORMUL      MXL    C20 H20 N6 O9 S1

RESIDUE   MXN     17
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   O10  H7
CONECT      C8     2 C7   N9
CONECT      N9     1 C8
CONECT      O10    2 C7  HO10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HO10    1 O10
END   
HET    MXN             17
HETSYN     MXN (R)-mandelonitrile
HETNAM     MXN (2R)-hydroxy(phenyl)ethanenitrile
FORMUL      MXN    C8 H7 N1 O1

RESIDUE   MXP     61
CONECT      O1     2 C4   C5
CONECT      C1     3 C2   C5   H1
CONECT      N1     3 C21  C22  HN1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   C6
CONECT      O2     2 C2   HO2
CONECT      C4     3 O1   C3   O3
CONECT      C5     3 O1   C1   C17
CONECT      C6     3 C3   C7   O4
CONECT      C7     3 C6   C8   C15
CONECT      O3     1 C4
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C7   H15 H15A H15B
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C17    4 C5   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N1   C20  H21
CONECT      C22    3 N1   O5   O6
CONECT      C23    4 O5   H23 H23A H23B
CONECT      O4     1 C6
CONECT      O5     2 C22  C23
CONECT      O6     1 C22
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    MXP             61
HETSYN     MXP methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl
HETSYN   2 MXP ]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamat
HETSYN   3 MXP e
HETNAM     MXP Myxopyronin B
FORMUL      MXP    C23 H31 N1 O6

RESIDUE   MXR     53
CONECT      C1     3 C3   O6   H1
CONECT      C2     4 C5   S14  C18  H3
CONECT      C3     4 C1   C4   C7   H4
CONECT      C4     4 C3   N10  C18  H5
CONECT      C5     3 C2   N10  C11
CONECT      O6     1 C1
CONECT      C7     4 C3   O8   C9   H8
CONECT      O8     2 C7   H9
CONECT      C9     4 C7   H10  H11  H12
CONECT      N10    2 C4   C5
CONECT      C11    3 C5   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H15
CONECT      S14    2 C2   C15
CONECT      C15    4 S14  C16  C21  H16
CONECT      C16    4 C15  C17  H17  H18
CONECT      C17    4 C16  N19  C22  H19
CONECT      C18    4 C2   C4   C20  H20
CONECT      N19    3 C17  C21  H21
CONECT      C20    4 C18  H23  H24  H25
CONECT      C21    4 C15  N19  H26  H27
CONECT      C22    3 C17  N23  O24
CONECT      N23    3 C22  C25  C26
CONECT      O24    1 C22
CONECT      C25    4 N23  H28  H29  H30
CONECT      C26    4 N23  H31  H32  H33
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H8     1 C7
CONECT      H9     1 O8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H15    1 O13
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 N19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C25
CONECT      H29    1 C25
CONECT      H30    1 C25
CONECT      H31    1 C26
CONECT      H32    1 C26
CONECT      H33    1 C26
END   
HET    MXR             53
HETSYN     MXR meropenem bound form (tautomerism) 
HETNAM     MXR (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-
HETNAM   2 MXR 3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-
HETNAM   3 MXR methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FORMUL      MXR    C17 H27 N3 O5 S1

RESIDUE   MXS     46
CONECT      C1     3 C2   C8   N3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N1   N2
CONECT      C7     3 C8   N1   H7
CONECT      C8     3 C1   C7   H8
CONECT      C9     3 C5   O1   H9
CONECT      C10    4 C11  C12  N2   H10
CONECT      C11    3 C10  O2   O3
CONECT      C12    4 C10  C13  C14  S1
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    3 O6   N3   O7
CONECT      C16    4 O6   H16 H16A H16B
CONECT      N1     3 C3   C6   C7
CONECT      N2     3 C6   C10  HN2
CONECT      O6     2 C15  C16
CONECT      O1     1 C9
CONECT      O2     1 C11
CONECT      O3     2 C11  HO3
CONECT      O4     1 S1
CONECT      O5     2 S1   HO5
CONECT      N3     3 C1   C15  HN3
CONECT      O7     1 C15
CONECT      S1     3 C12  O4   O5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      HN3    1 N3
END   
HET    MXS             46
HETNAM     MXS (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-
HETNAM   2 MXS 3-yl]amino]-3-methyl-3-sulfino-butanoic acid
FORMUL      MXS    C16 H19 N3 O7 S1

RESIDUE   MXT     40
CONECT      N1     3 C14  C21  C13
CONECT      N2     3 O2   C24  C27
CONECT      O2     2 N2  HO21
CONECT      O11    1 C14
CONECT      O12    1 C13
CONECT      C14    3 N1   O11  C12
CONECT      C21    4 N1   C22  C23  H21
CONECT      C22    4 C21  C24 H221 H222
CONECT      C23    4 C21  C27 H231 H232
CONECT      C24    4 N2   C22  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C27    4 N2   C23  C28  C29
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      C11    4 C12  C13 H111 H112
CONECT      C12    4 C14  C11 H121 H122
CONECT      C13    3 N1   O12  C11
CONECT      H21    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO21    1 O2
END   
HET    MXT             40
HETNAM     MXT 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLID
HETNAM   2 MXT INE-2,5-DIONE
FORMUL      MXT    C13 H22 N2 O3

RESIDUE   MXX     32
CONECT      O17    1 C9
CONECT      C9     3 O17  N10  C8
CONECT      N10    3 C9   C16  C3
CONECT      C16    4 N10  H16 H16A H16B
CONECT      C3     3 N10  C4   C2
CONECT      C4     3 C3   O12  C5
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  H13 H13A H13B
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O11  C2
CONECT      O11    2 C1   C14
CONECT      C14    4 O11  H14 H14A H14B
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C15  C8
CONECT      C15    4 C7   H15 H15A H15B
CONECT      C8     3 C9   C7   H8
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H8     1 C8
END   
HET    MXX             32
HETNAM     MXX 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      MXX    C13 H15 N1 O3

RESIDUE   MXY     26
CONECT      C1     4 C2   O5   OGL  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O2     2 C2   CM
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      CM     4 O2  HCM1 HCM2 HCM3
CONECT      C6     4 C5   H61  H62  H63
CONECT      OGL    2 C1   HOG
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCM3    1 CM
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HOG    1 OGL
END   
HET    MXY             26
HETNAM     MXY 2-O-METHYL FUCOSE
FORMUL      MXY    C7 H14 O5

RESIDUE   MXZ     26
CONECT      C1     4 C2   O1   O5  H1C1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O1     2 C1   H1
CONECT      O2     2 C2   CM
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      CM     4 O2  HMC1 HMC2 HMC3
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 O1
CONECT      HA     1 O3
CONECT      HB     1 O4
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    MXZ             26
HETNAM     MXZ 6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE
FORMUL      MXZ    C7 H14 O5

RESIDUE   MY0     24
CONECT      N      3 N5   H    H2
CONECT      N5     3 N    C5   C4
CONECT      O      1 C
CONECT      O4     1 C4
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C5     4 N5   C6   H5   H5A
CONECT      C      3 O    C2   OXT
CONECT      C4     3 N5   O4   C3
CONECT      C6     3 O7   O8   C5
CONECT      C2     4 O2   C3   C    H20
CONECT      H      1 N
CONECT      HO7    1 O7
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H20    1 C2
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    MY0             24
HETNAM     MY0 (2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobut
HETNAM   2 MY0 anoic acid
FORMUL      MY0    C6 H10 N2 O6

RESIDUE   MY1     51
CONECT      C1     3 N2   O3   C9
CONECT      N2     3 C1   N4   C5
CONECT      O3     1 C1
CONECT      N4     3 N2  H4N1 H4N2
CONECT      C5     4 N2   C6  H5C1 H5C2
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   H7
CONECT      O8     1 C6
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    4 C9   O11  C12  H10
CONECT      O11    2 C10  H11
CONECT      C12    3 C10  N13  O14
CONECT      N13    3 C12  C15  C16
CONECT      O14    1 C12
CONECT      C15    4 N13  C23 H151 H152
CONECT      C16    4 N13  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C15  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 O7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    MY1             51
HETNAM     MY1 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACE
HETNAM   2 MY1 TIC ACID
FORMUL      MY1    C20 H23 N3 O5

RESIDUE   MY2     37
CONECT      C2     4 C3   C7  H2C1 H2C2
CONECT      C3     4 C2   C4   O57  H3
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C9
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  N16
CONECT      C10    4 N9   C18 H101 H102
CONECT      C12    3 C13  C17  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C9
CONECT      C18    3 C10  O19  O20
CONECT      C9     4 O6   C17 H9C1 H9C2
CONECT      O19    1 C18
CONECT      N16    3 N9  H161 H162
CONECT      O20    2 C18  H20
CONECT      O57    2 C3   H57
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H20    1 O20
CONECT      H57    1 O57
END   
HET    MY2             37
HETNAM     MY2 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZIN
HETNAM   2 MY2 O}ACETIC ACID
FORMUL      MY2    C13 H16 N2 O6

RESIDUE   MY3     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3  H7C1 H7C2
CONECT      C9     4 C10  C15  O57  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C7   C15  HA
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  H8
CONECT      O57    2 C9   H57
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HA     1 N3
CONECT      H8     1 O8
CONECT      H57    1 O57
END   
HET    MY3             38
HETNAM     MY3 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACE
HETNAM   2 MY3 TIC ACID
FORMUL      MY3    C13 H17 N3 O5

RESIDUE   MY4     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      N20    3 N2  H201 H202
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C16
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     4 C10  C15  O14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C15    3 C9   N3   O4
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    4 N3   C16 H141 H142
CONECT      N2     3 N20  C11  C12
CONECT      N3     3 C15  C14  HA
CONECT      O4     1 C15
CONECT      O6     1 C11
CONECT      O7     2 C13  H7
CONECT      O8     1 C13
CONECT      O14    2 C9   H14
CONECT      C16    4 C4   C14 H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HA     1 N3
CONECT      H7     1 O7
CONECT      H14    1 O14
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    MY4             41
HETNAM     MY4 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANO
HETNAM   2 MY4 YL}HYDRAZINO)ACETIC ACID
FORMUL      MY4    C14 H19 N3 O5

RESIDUE   MY5     48
CONECT      N1     3 N2   C3   C4
CONECT      N2     3 N1  H2N1 H2N2
CONECT      C3     4 N1   C6  H3C1 H3C2
CONECT      C4     3 N1   O5   C9
CONECT      O5     1 C4
CONECT      C6     3 C3   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6   H8
CONECT      C9     4 C4   C10 H9C1 H9C2
CONECT      C10    4 C9   C11  O28  H10
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C23 H191 H192
CONECT      C20    3 C21  C25  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C19  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O28    2 C10  H28
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H8     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 O28
END   
HET    MY5             48
HETNAM     MY5 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]A
HETNAM   2 MY5 MINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
FORMUL      MY5    C16 H22 N4 O6

RESIDUE   MY6     19
CONECT      C1     4 N4   H1   H1A  H1B
CONECT      N2     2 C3   C12
CONECT      C3     3 N2   N4   H3
CONECT      N4     3 C1   C3   C5
CONECT      C5     3 N4   C6   C12
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     3 N8   N10  N11
CONECT      N10    3 C9  HN10 HN1A
CONECT      N11    2 C9   C12
CONECT      C12    3 N2   C5   N11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
END   
HET    MY6             19
HETNAM     MY6 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
FORMUL      MY6    C6 H7 N5 O1

RESIDUE   MY9     86
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N1   C18  H7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   O1
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C13  S1   C16
CONECT      S1     4 N2   C15  O2   O3
CONECT      C15    4 S1  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      C17    3 C11  O4   N3
CONECT      O1     1 C8
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C17
CONECT      C18    4 C7  H181 H182 H183
CONECT      N3     3 C17  C19  HN3
CONECT      C19    4 N3   C20  C27  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C19  O5   C29  H27
CONECT      O5     2 C27  HO5
CONECT      F1     1 C5
CONECT      C28    4 N4   N5   C32  C33
CONECT      N4     3 C28  C29  HN4
CONECT      C29    4 C27  N4   C30  H29
CONECT      C30    3 C29  N5   O6
CONECT      N5     3 C28  C30  C31
CONECT      O6     1 C30
CONECT      C31    4 N5  H311 H312 H313
CONECT      C32    4 C28 H321 H322 H323
CONECT      C33    4 C28 H331 H332 H333
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HN3    1 N3
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HO5    1 O5
CONECT      HN4    1 N4
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    MY9             86
HETNAM     MY9 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5
HETNAM   2 MY9 -OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL
HETNAM   3 MY9 )ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE
FORMUL      MY9    C33 H40 F1 N5 O6 S1

RESIDUE   MYA    125
CONECT      S1     2 C2   C2M
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 P1A HO1A
CONECT      P1A    4 O1A  O2A  O3A  O5X
CONECT      C1X    4 C2X  O4X  N9A  H1X
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2M    3 S1   O2M  C3M
CONECT      O2M    1 C2M
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3M    4 C2M  C4M  H3M H3MA
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O7A  O8A  O9A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4M    4 C3M  C5M  H4M H4MA
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1X  C4X
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    2 P2A HO5A
CONECT      C5M    4 C4M  C6M  H5M H5MA
CONECT      C5X    4 C4X  O5X  H5X H5XA
CONECT      O5X    2 P1A  C5X
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 C12  P2A
CONECT      C6M    4 C5M  C7M  H6M H6MA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3X HO7A
CONECT      C7M    4 C6M  C8M  H7M H7MA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3X HO8A
CONECT      C8M    4 C7M  C9M  H8M H8MA
CONECT      N9A    3 C1X  C4A  C8A
CONECT      O9A    1 P3X
CONECT      C9M    4 C8M  CAM  H9M H9MA
CONECT      CAM    4 C9M  CBM  HAM HAMA
CONECT      CBM    4 CAM  CCM  HBM HBMA
CONECT      CCM    4 CBM  CDM  HCM HCMA
CONECT      CDM    4 CCM  CEM  HDM HDMA
CONECT      CEM    4 CDM  CFM  HEM HEMA
CONECT      CFM    4 CEM  HFM HFMA HFMB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
xxCONECT     HO1A    1 O1A
CONECT      H1X    1 C1X
CONECT     H2AA    1 C2A
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT      H3X    1 C3X
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT      H4X    1 C4X
xxCONECT     HO5A    1 O5A
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT      H5X    1 C5X
CONECT     H5XA    1 C5X
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6M    1 C6M
CONECT     H6MA    1 C6M
xxCONECT     HO7A    1 O7A
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT      H8A    1 C8A
xxCONECT     HO8A    1 O8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT      H9M    1 C9M
CONECT     H9MA    1 C9M
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT      HDM    1 CDM
CONECT     HDMA    1 CDM
CONECT      HEM    1 CEM
CONECT     HEMA    1 CEM
CONECT      HFM    1 CFM
CONECT     HFMA    1 CFM
CONECT     HFMB    1 CFM
END   
HET    MYA            125
HETSYN     MYA MYRISTOYL-COA
HETNAM     MYA TETRADECANOYL-COA
FORMUL      MYA    C35 H62 N7 O17 P3 S1

RESIDUE   MYB     64
CONECT      N2     3 C6   HN1  HN2
CONECT      C7     4 C6   O4  H71C H72C
CONECT      C6     4 N2   C7   C8   H6
CONECT      C13    4 C14  C12 H131 H132
CONECT      C8     4 C6   OAJ  CBN  H8
CONECT      C14    4 C13  C15 H141 H142
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    4 C11  CBN H101 H102
CONECT      O5     2 CBN  H5
CONECT      O4     2 C7   H4
CONECT      OAJ    2 C8   HAJ
CONECT      CBN    4 C8   C10  O5   HBN
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  O19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      O19    1 C19
CONECT      HN1    1 N2
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H4     1 O4
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT      HAJ    1 OAJ
CONECT      HBN    1 CBN
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 O5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MYB             64
HETNAM     MYB Decarboxylated Myriocin
FORMUL      MYB    C20 H39 N1 O4

RESIDUE   MYC     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O25
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  HO3
CONECT      O24    2 C17  HO4
CONECT      O25    2 C16  HO5
CONECT      O27    2 C10  HO7
CONECT      O29    2 C6   HO9
CONECT      O30    2 C2   HO0
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      HO3    1 O23
CONECT      HO4    1 O24
CONECT      HO5    1 O25
CONECT      HO7    1 O27
CONECT      HO9    1 O29
CONECT      HO0    1 O30
END   
HET    MYC             33
HETSYN     MYC 2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOP
HETSYN   2 MYC YRAN-4-ONE; 3,3',4',5,5',7-HEXAHYDROXYFLAVONE; MYRICETI
HETSYN   3 MYC N; CANNABISCETIN
HETNAM     MYC 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-
HETNAM   2 MYC 4-ONE
FORMUL      MYC    C15 H10 O8

RESIDUE   MYD     72
CONECT      C53    4 O51 H531 H532 H533
CONECT      O51    2 C53  C46
CONECT      C46    3 O51  C47  C39
CONECT      C47    3 C46  C52  C48
CONECT      C52    4 C47 H521 H522 H523
CONECT      C48    3 C47  C49  C41
CONECT      C49    4 C48  O50 H491 H492
CONECT      O50    2 C49  C42
CONECT      C42    3 O50  O43  C41
CONECT      O43    1 C42
CONECT      C41    3 C48  C42  C40
CONECT      C40    3 C41  O31  C39
CONECT      O31    2 C40  H31
CONECT      C39    3 C46  C40  C38
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  O36 H371 H372
CONECT      O36    2 C37  P35
CONECT      P35    4 O36  O45  O30  C34
CONECT      O45    2 P35  H45
CONECT      O30    1 P35
CONECT      C34    4 P35  P33 H341 H342
CONECT      P33    4 C34  O44  O29  O32
CONECT      O44    2 P33  H44
CONECT      O29    1 P33
CONECT      O32    2 P33  C28
CONECT      C28    4 O32  C27 H281 H282
CONECT      C27    4 C28  O24  C26  H27
CONECT      O24    2 C27  C23
CONECT      C26    4 C27  O25  C22  H26
CONECT      O25    2 C26  H25
CONECT      C22    4 C26  O21  C23  H22
CONECT      O21    2 C22  H21
CONECT      C23    4 O24  C22  N20  H23
CONECT      N20    3 C23  C16  C19
CONECT      C16    3 N20  N15  H16
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C19  C13
CONECT      C19    3 N20  C14  N18
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  N12  H17
CONECT      N12    2 C17  C13
CONECT      C13    3 C14  N12  N11
CONECT      N11    3 C13 H111 H112
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H31    1 O31
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
xxCONECT      H45    1 O45
CONECT     H341    1 C34
CONECT     H342    1 C34
xxCONECT      H44    1 O44
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 O25
CONECT      H22    1 C22
CONECT      H21    1 O21
CONECT      H23    1 C23
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H111    1 N11
CONECT     H112    1 N11
END   
HET    MYD             72
HETSYN     MYD C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
HETNAM     MYD {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN
HETNAM   2 MYD -2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID
HETNAM   3 MYD  MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDR
HETNAM   4 MYD O-ISOBENZOFURAN-5-YL)-ETHYL] ESTER
FORMUL      MYD    C23 H29 N5 O13 P2

RESIDUE   MYE     56
CONECT      C2     4 C3   C1  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   C26  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  N14  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  C13  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      N14    3 C9   C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  BR2  C24
CONECT      BR2    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C19  C24  H25
CONECT      C26    3 C5   O27  H26
CONECT      O27    1 C26
CONECT      C1     4 C2  H11A  H12  H13
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    MYE             56
HETNAM     MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FO
HETNAM   2 MYE RMYLPENTYL]-L-LEUCINAMIDE
FORMUL      MYE    C20 H29 Br1 N2 O4

RESIDUE   MYF     32
CONECT      O22    1 C7
CONECT      C7     3 O22  C6   C8
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   O21  C2
CONECT      O21    2 C1  HO21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O20  C4
CONECT      O20    2 C3  HO20
CONECT      C5     3 C6   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      O10    2 C5   C9
CONECT      C9     3 O10  C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O19  C14
CONECT      O19    2 C13 HO19
CONECT      C14    3 C13  O18  C15
CONECT      O18    2 C14 HO18
CONECT      C15    3 C14  C16  O17
CONECT      C16    3 C11  C15  H16
CONECT      O17    2 C15 HO17
CONECT     HO21    1 O21
CONECT      H2     1 C2
CONECT     HO20    1 O20
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     HO19    1 O19
CONECT     HO18    1 O18
CONECT      H16    1 C16
CONECT     HO17    1 O17
END   
HET    MYF             32
HETSYN     MYF 2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRA
HETSYN   2 MYF N-4-ONE; PENTAHYDROXYFLAVONE
HETNAM     MYF 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-O
HETNAM   2 MYF NE
FORMUL      MYF    C15 H10 O7

RESIDUE   MYG     46
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      C7     4 C8   O6   O11  H7
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   C11  O10  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  O12 H121 H122
CONECT      N8     3 C8  HN81 HN82
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   C7
CONECT      O9     2 C9   HO9
CONECT      O10    2 C10 HO10
CONECT      O11    2 C7   C11
CONECT      O12    2 C12 HO12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO9    1 O9
CONECT     HO10    1 O10
CONECT     HO12    1 O12
END   
HET    MYG             46
HETNAM     MYG GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL
FORMUL      MYG    C12 H23 N1 O10

RESIDUE   MYI     26
CONECT      CAA    4 OAJ  HAA HAAA HAAB
CONECT      OAB    1 CAK
CONECT      OAC    2 CAK HOAC
CONECT      CAD    3 CAE  CAL  HAD
CONECT      CAE    3 CAD  CAN  HAE
CONECT      CAF    3 NAI  CAM  HAF
CONECT      CAG    3 CAL  CAO  HAG
CONECT      CAH    4 CAK  CAM  HAH HAHA
CONECT      NAI    3 CAF  CAN HNAI
CONECT      OAJ    2 CAA  CAL
CONECT      CAK    3 OAB  OAC  CAH
CONECT      CAL    3 CAD  CAG  OAJ
CONECT      CAM    3 CAF  CAH  CAO
CONECT      CAN    3 CAE  NAI  CAO
CONECT      CAO    3 CAG  CAM  CAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAI    1 NAI
END   
HET    MYI             26
HETSYN     MYI 5-methoxy-indole acetate
HETNAM     MYI (5-methoxy-1H-indol-3-yl)acetic acid
FORMUL      MYI    C11 H11 N1 O3

RESIDUE   MYK     65
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CI     4 CK   CT   HI   HIA
CONECT      CK     4 CI   CL   HK   HKA
CONECT      CL     4 CK   CM   HL   HLA
CONECT      CM     4 CL   CP   HM   HMA
CONECT      CP     4 CM   CR   HP   HPA
CONECT      CQ     4 CS   CU   HQ   HQA
CONECT      CR     4 CP   CU   HR   HRA
CONECT      CS     4 CQ   CW   HS   HSA
CONECT      CT     4 CI   CY   HT   HTA
CONECT      CU     4 CQ   CR   HU   HUA
CONECT      CV     4 CW   HV   HVA  HVB
CONECT      CW     4 CS   CV   HW   HWA
CONECT      CX     3 OX   CY   NZ
CONECT      OX     1 CX
CONECT      CY     4 CT   CX   HY   HYA
CONECT      NZ     3 CE   CX   HNZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HI     1 CI
CONECT      HIA    1 CI
CONECT      HK     1 CK
CONECT      HKA    1 CK
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      HQ     1 CQ
CONECT      HQA    1 CQ
CONECT      HR     1 CR
CONECT      HRA    1 CR
CONECT      HS     1 CS
CONECT      HSA    1 CS
CONECT      HT     1 CT
CONECT      HTA    1 CT
CONECT      HU     1 CU
CONECT      HUA    1 CU
CONECT      HV     1 CV
CONECT      HVA    1 CV
CONECT      HVB    1 CV
CONECT      HW     1 CW
CONECT      HWA    1 CW
CONECT      HY     1 CY
CONECT      HYA    1 CY
CONECT      HNZ    1 NZ
CONECT      HXT    1 OXT
END   
HET    MYK             65
HETSYN     MYK N6-myristoyl lysine
HETNAM     MYK N~6~-tetradecanoyl-L-lysine
FORMUL      MYK    C20 H40 N2 O3

RESIDUE   MYL     76
CONECT      CAA    3 CAV  HAA HAAA
CONECT      CAB    4 OAQ  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      CAE    4 CBE  HAE HAEA HAEB
CONECT      CAF    4 CBE  HAF HAFA HAFB
CONECT      CAG    4 OAK  HAG HAGA HAGB
CONECT      OAG    1 CAW
CONECT      OAH    2 CAL HOAH
CONECT      OAI    2 CAX HOAI
CONECT      OAJ    2 CBB HOAJ
CONECT      OAK    2 CAG  CBD
CONECT      CAL    4 OAH  CAX  HAL HALA
CONECT      CAM    4 OAR  OAS  HAM HAMA
CONECT      CAN    4 CAV  CBH  HAN HANA
CONECT      CAO    4 CAX  CBA  HAO HAOA
CONECT      NAP    3 CAW  CBC HNAP
CONECT      OAQ    2 CAB  CBH
CONECT      OAR    2 CAM  CBC
CONECT      OAS    2 CAM  CBF
CONECT      OAT    2 CAY  CBH
CONECT      OAU    2 CBA  CBG
CONECT      CAV    3 CAA  CAN  CAZ
CONECT      CAW    3 OAG  NAP  CBB
CONECT      CAX    4 OAI  CAL  CAO  HAX
CONECT      CAY    4 CAC  OAT  CAZ  HAY
CONECT      CAZ    4 CAD  CAV  CAY  HAZ
CONECT      CBA    4 CAO  OAU  CBE  HBA
CONECT      CBB    4 OAJ  CAW  CBH  HBB
CONECT      CBC    4 NAP  OAR  CBG  HBC
CONECT      CBD    4 OAK  CBE  CBF  HBD
CONECT      CBE    4 CAE  CAF  CBA  CBD
CONECT      CBF    4 OAS  CBD  CBG  HBF
CONECT      CBG    4 OAU  CBC  CBF  HBG
CONECT      CBH    4 CAN  OAQ  OAT  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    MYL             76
HETSYN     MYL (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]
HETSYN   2 MYL -8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxi
HETSYN   3 MYL n-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-
HETSYN   4 MYL 4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide
HETNAM     MYL Mycalamide A
FORMUL      MYL    C24 H41 N1 O10

RESIDUE   MYN     24
CONECT      CA     4 N    C    CB   H4
CONECT      N      3 CA   HN5  HNT
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   CG   N1   H20
CONECT      CG     4 CB   CD   H21 H21A
CONECT      CD     4 CG   NE   H22 H22A
CONECT      NE     3 CD   CZ  HN23
CONECT      CZ     3 NE   N1   NZ
CONECT      N1     2 CB   CZ
CONECT      NZ     3 CZ  HN26 HN2A
CONECT      O      1 C
CONECT      H4     1 CA
CONECT      HN5    1 N
CONECT      HNT    1 N
CONECT      OXT    2 C    HXT
CONECT      H20    1 CB
CONECT      H21    1 CG
CONECT     H21A    1 CG
CONECT      H22    1 CD
CONECT     H22A    1 CD
CONECT     HN23    1 NE
CONECT     HN26    1 NZ
CONECT     HN2A    1 NZ
CONECT      HXT    1 OXT
END   
HET    MYN             24
HETNAM     MYN (2S)-amino[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-y
HETNAM   2 MYN l]ethanoic acid
FORMUL      MYN    C6 H12 N4 O2

RESIDUE   MYP     83
CONECT      N3     3 C21  C25  C20
CONECT      C23    4 C22  C24  N4  H231
CONECT      C21    4 N3   C22 H211 H212
CONECT      C22    4 C23  C21 H221 H222
CONECT      C25    4 N3   C24 H251 H252
CONECT      C24    4 C23  C25 H241 H242
CONECT      C20    3 N3   O4   N2
CONECT      O4     1 C20
CONECT      N4     3 C23  C29  C26
CONECT      C29    4 N4   C28 H291 H292
CONECT      C28    4 C29  O5  H281 H282
CONECT      C26    4 N4   C27 H261 H262
CONECT      C27    4 C26  O5  H271 H272
CONECT      O5     2 C28  C27
CONECT      N2     3 C20  C12  HN2
CONECT      C12    4 N2   C13  C11 H112
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C19    3 C14  C18  H19
CONECT      C16    3 C15  C17  H16
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C11    3 C12  O3   N1
CONECT      O3     1 C11
CONECT      N1     3 C11  C7   HN1
CONECT      C7     4 N1   C8   CT   HC7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      CM     3 CT   S1   HCM
CONECT      CT     3 C7   CM   HCT
CONECT      C4     3 C3   C5   S1
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   HC3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      S1     4 CM   C4   O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT     H231    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN2    1 N2
CONECT     H112    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HN1    1 N1
CONECT      HC7    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HCM    1 CM
CONECT      HCT    1 CT
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    MYP             83
HETNAM     MYP 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BEN
HETNAM   2 MYP ZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AM
HETNAM   3 MYP IDE
FORMUL      MYP    C31 H42 N4 O5 S1

RESIDUE   MYQ     15
CONECT      S      2 C2   AU
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     1 C4
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 S    C1   C3   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 O3   O4   C3
CONECT      AU     1 S
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    MYQ             15
HETSYN     MYQ MYOCRISIN
HETNAM     MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD
FORMUL      MYQ    C4 H5 Au1 O4 S1

RESIDUE   MYR     44
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    MYR             44
HETNAM     MYR MYRISTIC ACID
FORMUL      MYR    C14 H28 O2

RESIDUE   MYS     47
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    MYS             47
HETNAM     MYS PENTADECANE
FORMUL      MYS    C15 H32

RESIDUE   MYT     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C3   O8   C10
CONECT      O8     1 C7
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    4 C7   C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    MYT             31
HETNAM     MYT METYRAPONE
FORMUL      MYT    C14 H14 N2 O1

RESIDUE   MYU     33
CONECT      O20    1 C11
CONECT      C11    3 O20  C12  C10
CONECT      C12    3 C11  O19  C7
CONECT      O19    2 C12 HO19
CONECT      C10    3 C11  C13  C9
CONECT      C13    3 C10  O21  C14
CONECT      O21    2 C13 HO21
CONECT      C9     3 C10  C16  O8
CONECT      C16    3 C9   C15  H16
CONECT      C15    3 C16  O22  C14
CONECT      O22    2 C15 HO22
CONECT      C14    3 C13  C15  O23
CONECT      O23    2 C14 HO23
CONECT      O8     2 C9   C7
CONECT      C7     3 C12  O8   C6
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O17  C3
CONECT      O17    2 C4  HO17
CONECT      C3     3 C4   O18  C2
CONECT      O18    2 C3  HO18
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT      H16    1 C16
CONECT     HO22    1 O22
CONECT     HO23    1 O23
CONECT      H5     1 C5
CONECT     HO17    1 O17
CONECT     HO18    1 O18
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    MYU             33
HETSYN     MYU 2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZO
HETSYN   2 MYU PYRAN-4-ONE; 2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6,
HETSYN   3 MYU 7-TETRAOL; QUERCETAGETIN
HETNAM     MYU 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN
HETNAM   2 MYU -4-ONE
FORMUL      MYU    C15 H10 O8

RESIDUE   MYV    111
CONECT      O11    1 C34
CONECT      C34    3 O11  C33  O12
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C30  H32
CONECT      C30    4 C32  C31  C21  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C21    4 C30  O8   C19  H21
CONECT      O8     2 C21  C22
CONECT      C22    4 O8   O10  C23  H22
CONECT      O10    2 C22  C28
CONECT      C28    4 O10  C29  C27  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C27    4 C28  C24 H271 H272
CONECT      C24    4 C27  N    C23  H24
CONECT      N      3 C24  C26  C25
CONECT      C26    4 N   H261 H262 H263
CONECT      C25    4 N   H251 H252 H253
CONECT      C23    4 C22  C24  O9   H23
CONECT      O9     2 C23  H9
CONECT      C19    4 C21  C20  C18  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C18    4 C19  C16 H181 H182
CONECT      C16    4 C18  C17  C15  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C15    3 C16  O7   C14
CONECT      O7     1 C15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C1   H11
CONECT      O12    2 C34  C35
CONECT      C35    4 O12  C36  C1   H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C1     4 C11  C35  O6   C2
CONECT      O6     2 C1   H6
CONECT      C2     4 C1   O1  H21C H22C
CONECT      O1     2 C2   C3
CONECT      C3     4 O1   C4   O5   H3
CONECT      C4     4 C3   O2   C6   H4
CONECT      O2     2 C4   C5
CONECT      C5     4 O2  H51C H52C H53C
CONECT      O5     2 C3   C9
CONECT      C9     4 O5   C10  C8   HB
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     4 C9   O4   C6   H8
CONECT      O4     2 C8   HC
CONECT      C6     4 C4   C8   O3   HA
CONECT      O3     2 C6   C7
CONECT      C7     4 O3  H71C H72C H73C
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H9     1 O9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H6     1 O6
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      HB     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      HC     1 O4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
END   
HET    MYV            111
HETNAM     MYV MYCINAMICIN V
FORMUL      MYV    C37 H61 N1 O12

RESIDUE   MYX     66
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C2
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C5
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      C5     4 C3   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   O3   C9   H7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  S1   H12
CONECT      N2     2 C11  C13
CONECT      C13    3 N2   C14  S1
CONECT      C14    3 C13  C15  N3
CONECT      C15    3 C14  S2   H15
CONECT      N3     2 C14  C16
CONECT      C16    3 N3   C17  S2
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      S1     2 C12  C13
CONECT      S2     2 C15  C16
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    MYX             66
HETSYN     MYX 7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL
HETSYN   2 MYX -4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AM
HETSYN   3 MYX IDE; MYXOTHIAZOL
HETNAM     MYX (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,
HETNAM   2 MYX 4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6
HETNAM   3 MYX -DIENAMIDE
FORMUL      MYX    C25 H33 N3 O3 S2

RESIDUE   MYY    107
CONECT      C38    4 C37 H381 H382 H383
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    3 C24  O10  O8
CONECT      O10    1 C23
CONECT      O8     2 C23  C6
CONECT      C6     4 O8   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   O7   H5
CONECT      C4     4 C5   O6  H4C1 H4C2
CONECT      O6     2 C4   P
CONECT      P      4 O6   O4   O3   O5
CONECT      O4     2 P    H4
CONECT      O3     2 P    H3
CONECT      O5     1 P
CONECT      O7     2 C5   C7
CONECT      C7     3 O7   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H4     1 O4
CONECT      H3     1 O3
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MYY            107
HETNAM     MYY (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMIT
HETNAM   2 MYY ATE
FORMUL      MYY    C33 H65 O8 P1

RESIDUE   MZ0     13
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   O7   H6   H6A
CONECT      O7     2 C6   HO7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO7    1 O7
END   
HET    MZ0             13
HETSYN     MZ0 4(5)-(hydroxymethyl)imidazole
HETNAM     MZ0 1H-imidazol-5-ylmethanol
FORMUL      MZ0    C4 H6 N2 O1

RESIDUE   MZ1     67
CONECT      O26    1 C25
CONECT      C25    3 O26  C27  N24
CONECT      C27    4 C25 H271 H272 H273
CONECT      N24    3 C25  C22 HN24
CONECT      C22    4 N24  C23  C21  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  S8   C12
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   F1   C2
CONECT      F1     1 C7
CONECT      C4     3 C5   F3   C3
CONECT      F3     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   F2
CONECT      F2     1 C2
CONECT      C12    4 N11  C15 H121 H122
CONECT      C15    3 C12  C18  S1
CONECT      C18    3 C15  C14  H18
CONECT      C14    3 C18  C13  H14
CONECT      C13    3 C14  S1   H13
CONECT      S1     2 C15  C13
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN24    1 N24
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    MZ1             67
HETNAM     MZ1 N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYL
HETNAM   2 MZ1 METHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L
HETNAM   3 MZ1 -ALANINAMIDE
FORMUL      MZ1    C26 H28 F3 N3 O5 S2

RESIDUE   MZ2     64
CONECT      F26    1 C25
CONECT      C25    4 F26  F28  F27  C23
CONECT      F28    1 C25
CONECT      F27    1 C25
CONECT      C23    3 C25  C24  C22
CONECT      C24    4 C23 H241 H242 H243
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  S8   C12
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   F1   C2
CONECT      F1     1 C7
CONECT      C4     3 C5   F3   C3
CONECT      F3     1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   F2
CONECT      F2     1 C2
CONECT      C12    4 N11  C15 H121 H122
CONECT      C15    3 C12  C18  S1
CONECT      C18    3 C15  C14  H18
CONECT      C14    3 C18  C13  H14
CONECT      C13    3 C14  S1   H13
CONECT      S1     2 C15  C13
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H22    1 C22
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    MZ2             64
HETNAM     MZ2 (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)
HETNAM   2 MZ2 [(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TR
HETNAM   3 MZ2 IFLUORO-3-METHYLBUT-2-ENAMIDE
FORMUL      MZ2    C26 H24 F6 N2 O4 S2

RESIDUE   MZ3     71
CONECT      F29    1 C26
CONECT      C26    3 F29  C25  C27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C27    3 C26  C28  C22
CONECT      C28    4 C27 H281 H282 H283
CONECT      C22    3 C23  C27  C21
CONECT      C21    3 C22  O22  N20
CONECT      O22    1 C21
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C15 H121 H122
CONECT      C15    3 C12  C18  S1
CONECT      C18    3 C15  C14  H18
CONECT      C14    3 C18  C13  H14
CONECT      C13    3 C14  S1   H13
CONECT      S1     2 C15  C13
CONECT      S8     4 N11  O9   O10  C5
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O19  C2
CONECT      O19    2 C7   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C2     3 C7   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    MZ3             71
HETNAM     MZ3 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF
HETNAM   2 MZ3 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBE
HETNAM   3 MZ3 NZAMIDE
FORMUL      MZ3    C30 H31 F1 N2 O5 S2

RESIDUE   MZ4     70
CONECT      O10    1 S8
CONECT      S8     4 O10  O9   C5   N11
CONECT      O9     1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C7   H2
CONECT      C7     3 C2   O19  C6
CONECT      O19    2 C7   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C15 H121 H122
CONECT      C15    3 C12  S1   C18
CONECT      S1     2 C15  C13
CONECT      C13    3 S1   C14  H13
CONECT      C14    3 C13  C18  H14
CONECT      C18    3 C15  C14  H18
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C22
CONECT      O22    1 C21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  O29  C25
CONECT      O29    2 C26 HO29
CONECT      C25    3 C24  C26  O28
CONECT      O28    2 C25 HO28
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     HO29    1 O29
CONECT     HO28    1 O28
END   
HET    MZ4             70
HETNAM     MZ4 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULF
HETNAM   2 MZ4 ONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAM
HETNAM   3 MZ4 IDE
FORMUL      MZ4    C29 H30 N2 O7 S2

RESIDUE   MZ5     74
CONECT      O22    1 C21
CONECT      C21    3 O22  C22  N20
CONECT      C22    4 C21  C24  O23  H22
CONECT      C24    4 C22  C26  C25  H24
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    4 C24 H251 H252 H253
CONECT      O23    2 C22 HO23
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   S1   C2
CONECT      S1     2 C3   C1
CONECT      C1     3 S1   N1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   C7
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     HO23    1 O23
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    MZ5             74
HETNAM     MZ5 (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)
HETNAM   2 MZ5 -2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDRO
HETNAM   3 MZ5 XY-3-METHYLBUTANAMIDE
FORMUL      MZ5    C27 H37 N3 O5 S2

RESIDUE   MZ6     72
CONECT      O22    1 C21
CONECT      C21    3 O22  C22  N20
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  O27  C25
CONECT      O27    2 C26 HO27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C15  C14  H13
CONECT      C15    4 C13  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      C14    4 C13 H141 H142 H143
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   N1
CONECT      C3     3 C2   C4   S1
CONECT      C4     3 C5   C3   H4
CONECT      N1     2 C2   C1
CONECT      C1     3 N1   S1   H1
CONECT      S1     2 C3   C1
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H1     1 C1
END   
HET    MZ6             72
HETNAM     MZ6 N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-ME
HETNAM   2 MZ6 THYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBEN
HETNAM   3 MZ6 ZAMIDE
FORMUL      MZ6    C29 H33 N3 O5 S2

RESIDUE   MZ7     80
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   S1
CONECT      C2     3 C7   C3   N1
CONECT      N1     2 C2   C1
CONECT      S1     2 C3   C1
CONECT      C1     3 N1   S1   H1
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  N20  C32  H19
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23  N26  H22
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23 H251 H252 H253
CONECT      C24    4 C23 H241 H242 H243
CONECT      N26    3 C22  C27 HN26
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27 H291 H292 H293
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     HN26    1 N26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    MZ7             80
HETNAM     MZ7 N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONY
HETNAM   2 MZ7 L)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
FORMUL      MZ7    C29 H40 N4 O5 S2

RESIDUE   MZ8     69
CONECT      O9     1 S8
CONECT      S8     4 O9   O10  C5   N11
CONECT      O10    1 S8
CONECT      C5     3 S8   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   S1   C2
CONECT      S1     2 C3   C1
CONECT      C1     3 S1   N1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 C3   N1   C7
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      N11    3 S8   C12  C16
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N11  C17 H161 H162
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17 HO18
CONECT      C19    4 C17  C32  N20  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C33  C37
CONECT      C33    3 C38  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C38  C36  H37
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C22
CONECT      O22    1 C21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C27
CONECT      O27    2 C26 HO27
CONECT      C27    3 C22  C26  H27
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HN20    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO27    1 O27
CONECT      H27    1 C27
END   
HET    MZ8             69
HETNAM     MZ8 N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)
HETNAM   2 MZ8 AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE
FORMUL      MZ8    C28 H31 N3 O5 S2

RESIDUE   MZ9     77
CONECT      O22    1 C21
CONECT      C21    3 O22  C22  N20
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C32  C17  H19
CONECT      C32    4 C19  C38 H321 H322
CONECT      C38    3 C32  C37  C33
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C38  C34  H33
CONECT      C17    4 C19  O18  C16  H17
CONECT      O18    2 C17 HO18
CONECT      C16    4 C17  N11 H161 H162
CONECT      N11    3 C16  C12  S8
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C18 H151 H152
CONECT      C18    4 C15 H181 H182 H183
CONECT      S8     4 N11  O10  O9   C5
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      C5     3 S8   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C2   H7
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C7   C3   O19
CONECT      O19    2 C2   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT     HO18    1 O18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    MZ9             77
HETNAM     MZ9 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULF
HETNAM   2 MZ9 ONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE
FORMUL      MZ9    C28 H40 N2 O6 S1

RESIDUE   MZA     53
CONECT      F1     1 C7
CONECT      C7     3 F1   C6   C8
CONECT      C6     3 C7   C5   C11
CONECT      C5     4 C6   C1  H51C H52C
CONECT      C1     4 C5   N1  H11C H12C
CONECT      N1     3 C1   C3   H1
CONECT      C3     4 N1   C11 H31C H32C
CONECT      C11    3 C6   C3   C10
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N2
CONECT      N2     3 C8   C25  C12
CONECT      C25    3 N2   O3   C14
CONECT      O3     1 C25
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C25  C13  N3   H14
CONECT      N3     3 C14  S1   H3
CONECT      S1     4 N3   O1   O2   C15
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C15    3 S1   C24  C16
CONECT      C24    3 C15  C23  H24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  CL1  C21
CONECT      CL1    1 C20
CONECT      C23    3 C24  C18  C22
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  H21
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H1     1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H3     1 N3
CONECT      H24    1 C24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    MZA             53
HETNAM     MZA 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINO
HETNAM   2 MZA LIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMI
HETNAM   3 MZA DE
FORMUL      MZA    C23 H21 Cl1 F1 N3 O3 S1

RESIDUE   MZB     25
CONECT      O6     1 S6
CONECT      S6     3 O6   C7   C1
CONECT      C7     4 S6   H7   H7A  H7B
CONECT      C1     4 S6   C5   C2   H1
CONECT      C5     4 C1   N5   C4   H5
CONECT      N5     3 C5   HN5 HN5A
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    MZB             25
HETSYN     MZB MANNOSTATIN B
HETNAM     MZB (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopen
HETNAM   2 MZB tane-1,2,3-triol
FORMUL      MZB    C6 H13 N1 O4 S1

RESIDUE   MZC     37
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C3   C8   HN1
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C11  C13  HN2
CONECT      O2     1 C17
CONECT      C3     3 N1   C2   C4
CONECT      N3     3 C6   C17  HN3
CONECT      O3     2 C17  C18
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   N3   C5
CONECT      C7     3 C2   C8   C10
CONECT      C8     3 N1   C7   H8
CONECT      C10    4 C7   C11  H10 H10A
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C13    3 N2   C14  OXT
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C17    3 O2   N3   O3
CONECT      C18    4 O3   H18 H18A H18B
CONECT      OXT    1 C13
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HN1    1 N1
END   
HET    MZC             37
HETNAM     MZC methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamat
HETNAM   2 MZC e
FORMUL      MZC    C14 H17 N3 O3

RESIDUE   MZH     29
CONECT      N1     3 C1   C4   C5
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      O2     1 C6
CONECT      C2     4 C1   C3   H2   H9
CONECT      N2     3 C6   C9   C10
CONECT      C3     4 C2   C4   H3  H101
CONECT      C4     3 N1   C3   O3
CONECT      O3     1 C4
CONECT      C5     4 N1   O4   H5   H5A
CONECT      O4     2 C5   C10
CONECT      C6     3 O2   N2   C7
CONECT      C7     4 C6   C8   H7   H11
CONECT      O5     1 C9
CONECT      C8     4 C7   C9   H8   H12
CONECT      C9     3 N2   O5   C8
CONECT      C10    4 N2   O4   H10 H10A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C2
CONECT     H101    1 C3
CONECT      H11    1 C7
CONECT      H12    1 C8
END   
HET    MZH             29
HETNAM     MZH 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione
FORMUL      MZH    C10 H12 N2 O5

RESIDUE   MZL     47
CONECT      N1     3 C2   C3   N4
CONECT      C2     3 N1   C5   C6
CONECT      C3     3 N1   C7   C8
CONECT      N4     2 N1   C9
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C3   C9   H7
CONECT      C8     4 C3   C12  H8   H8A
CONECT      C9     3 N4   C7   C13
CONECT      C10    3 C5   C14  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    4 C8   H12 H12A H12B
CONECT      C13    3 C9   C15  C16
CONECT      C14    3 C10  C11  N17
CONECT      C15    3 C13  C18  H15
CONECT      C16    3 C13  N19  H16
CONECT      N17    3 C14  C20 HN17
CONECT      C18    3 C15  C21  H18
CONECT      N19    2 C16  C21
CONECT      C20    3 N17  C22  O23
CONECT      C21    3 C18  N19  H21
CONECT      C22    3 C20  C24  C25
CONECT      O23    1 C20
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C22  N27  H25
CONECT      C26    3 C24  C28  H26
CONECT      N27    2 C25  C28
CONECT      C28    3 C26  N27  H28
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
END   
HET    MZL             47
HETNAM     MZL N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyr
HETNAM   2 MZL idine-3-carboxamide
FORMUL      MZL    C22 H19 N5 O1

RESIDUE   MZM     23
CONECT      N1     3 S1  HN11 HN12
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   S2   N3
CONECT      S2     2 C1   C2
CONECT      C2     3 S2   N2   N4
CONECT      N2     3 C2   C5   N3
CONECT      C5     4 N2   H51  H52  H53
CONECT      N3     2 C1   N2
CONECT      N4     3 C2   C3   HN4
CONECT      C3     3 N4   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   H41  H42  H43
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HN4    1 N4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    MZM             23
HETNAM     MZM 5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZOLE-2-SULFONAMIDE
FORMUL      MZM    C5 H9 N4 O3 S2 1+

RESIDUE   MZO     29
CONECT      CAA    4 OAM  HAA HAAA HAAB
CONECT      OAM    2 CAA  CAP
CONECT      CAP    3 OAM  CAG  CAF
CONECT      CAG    3 CAP  CAO  HAG
CONECT      CAF    3 CAP  CAC  HAF
CONECT      CAC    3 CAF  CAE  HAC
CONECT      CAE    3 CAC  CAO  HAE
CONECT      CAO    3 CAG  CAE  N6
CONECT      N6     3 CAO  C6   HN6
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H2     1 C2
END   
HET    MZO             29
HETNAM     MZO N-(3-methoxyphenyl)-9H-purin-6-amine
FORMUL      MZO    C12 H11 N5 O1

RESIDUE   MZP     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  O2'  C1' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C1'    4 O4'  C2'  N1  H1'C
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   N3   HC2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C6   C5
CONECT      C6     3 C4   O6   N6
CONECT      O6     1 C6
CONECT      C5     3 N1   C4   O5
CONECT      N6     3 C6  HN61 HN62
CONECT      O5     1 C5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H1'C    1 C1'
CONECT      HC2    1 C2
CONECT      HN3    1 N3
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    MZP             34
HETNAM     MZP 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-
HETNAM   2 MZP 5'-PHOSPHATE
FORMUL      MZP    C9 H12 N3 O9 P1 2-

RESIDUE   MZR     31
CONECT      N1     3 C6   HN1 HN1A
CONECT      O3     2 C4   HO3
CONECT      C4     3 O3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO3    1 O3
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    MZR             31
HETSYN     MZR Mizoribine
HETNAM     MZR 5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carbo
HETNAM   2 MZR xamide
FORMUL      MZR    C9 H13 N3 O6

RESIDUE   MZX     29
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O17
CONECT      N10    3 C3   C9  HN10
CONECT      O11    2 C1   C14
CONECT      O12    2 C4   C13
CONECT      C13    4 O12  H13 H13A H13B
CONECT      C14    4 O11  H14 H14A H14B
CONECT      C15    4 C7   H15 H15A H15B
CONECT      O17    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    MZX             29
HETNAM     MZX 5,8-dimethoxy-4-methylquinolin-2(1H)-one
FORMUL      MZX    C12 H13 N1 O3

RESIDUE   MZZ     23
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C1   HN7 HN7A
CONECT      C8     3 C4   N9   O12
CONECT      N9     3 C8   C17  C20
CONECT      O12    1 C8
CONECT      C17    3 N9   C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N9   N19  H20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    MZZ             23
HETNAM     MZZ (4-aminophenyl)-imidazol-1-yl-methanone
FORMUL      MZZ    C10 H9 N3 O1

RESIDUE     N     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  H1' H1'2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     H1'2    1 C1'
END   
HET    N               24
HETSYN     N   1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
HETNAM     N   ANY 5'-MONOPHOSPHATE NUCLEOTIDE
FORMUL      N      C5 H11 O7 P1

RESIDUE   N04     54
CONECT      OE2    1 CD
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    2 CD   HE1
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CAU  CA   H
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  OAY HAN1 HAN2
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAC    3 CAA  CAE  OAY
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAG  CAE  CAH
CONECT      CAH    3 CAF  CAI  HAH
CONECT      SBG    2 CAL  CAI
CONECT      CAL    3 SBG  NAX  OBH
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CA     4 CB   C    N    HA
CONECT      CAK    3 NAX  CAI  OBE
CONECT      CAI    3 CAH  SBG  CAK
CONECT      OBE    1 CAK
CONECT      OAY    2 CAN  CAC
CONECT      OBH    1 CAL
CONECT      HE1    1 OE1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
END   
HET    N04             54
HETNAM     N04 (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden
HETNAM   2 N04 e)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedio
HETNAM   3 N04 ic acid
FORMUL      N04    C23 H20 N2 O8 S1

RESIDUE   N0B     79
CONECT      C1     3 O2   C3   O3A
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      O2     1 C1
CONECT      C3     4 C1   N4   C7   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 C3   HN4 HN4A
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      C7     4 C3   C9   H7   H7A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     4 C7   C10  H9   H9A
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C22 HN12
CONECT      O1A    1 PA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C22    3 N12  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26  H25 H25A
CONECT      C26    4 C25  C27  C31  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  C32  H28
CONECT      C29    3 C28  C30  H29
CONECT      O2A    2 PA   H2A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C29  C31  H30
CONECT      C31    4 C26  C30  C32  H31
CONECT      C32    4 C28  C31  H32 H32A
CONECT      O3A    2 C1   PA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT      H2A    1 O2A
END   
HET    N0B             79
HETNAM     N0B Adenylated Norbornene
FORMUL      N0B    C25 H36 N7 O10 P1

RESIDUE   N10     36
CONECT      C1     3 O2   OG   N1
CONECT      O2     1 C1
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 C1   CB
CONECT      N1     3 C1   CA1  HN1
CONECT      CA1    4 N1   CB2 HA11 HA12
CONECT      CB2    4 CA1  CG3 HB21 HB22
CONECT      CG3    4 CB2  CD4 HG31 HG32
CONECT      CD4    4 CG3  CG5 HD41 HD42
CONECT      CG5    4 CD4  CD6 HG51 HG52
CONECT      CD6    4 CG5 HD61 HD62 HD63
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HN1    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT     HD63    1 CD6
CONECT      HXT    1 OXT
END   
HET    N10             36
HETNAM     N10 O-[(HEXYLAMINO)CARBONYL]-L-SERINE
FORMUL      N10    C10 H20 N2 O4

RESIDUE   N11     35
CONECT      OA5    2 CE1 HOA5
CONECT      CE1    4 OA5  CE2  HE1 HE1A
CONECT      CE2    4 CE1  CE3  HE2 HE2A
CONECT      CE3    4 CE2  CE4  HE3 HE3A
CONECT      CE4    4 CE3  CE5  HE4 HE4A
CONECT      CE5    4 CE4  CE6  HE5 HE5A
CONECT      CE6    4 CE5  S1   HE6 HE6A
CONECT      S1     2 CE6  CF4
CONECT      CF4    3 S1   CL   CF5
CONECT      CL     3 CF4  NA3  CI
CONECT      NA3    2 CL   OA2
CONECT      OA2    2 NA3  NA1
CONECT      NA1    2 OA2  CI
CONECT      CI     3 CL   NA1  CF7
CONECT      CF5    3 CF4  CF6  HF5
CONECT      CF6    3 CF5  CF7  HF6
CONECT      CF7    3 CI   CF6  NA4
CONECT      NA4    3 CF7  OA4  OA3
CONECT      OA4    1 NA4
CONECT      OA3    1 NA4
CONECT     HOA5    1 OA5
CONECT      HE1    1 CE1
CONECT     HE1A    1 CE1
CONECT      HE2    1 CE2
CONECT     HE2A    1 CE2
CONECT      HE3    1 CE3
CONECT     HE3A    1 CE3
CONECT      HE4    1 CE4
CONECT     HE4A    1 CE4
CONECT      HE5    1 CE5
CONECT     HE5A    1 CE5
CONECT      HE6    1 CE6
CONECT     HE6A    1 CE6
CONECT      HF5    1 CF5
CONECT      HF6    1 CF6
END   
HET    N11             35
HETSYN     N11 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol
HETNAM     N11 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-o
HETNAM   2 N11 l
FORMUL      N11    C12 H15 N3 O4 S1

RESIDUE   N12     70
CONECT      C1     3 C2   O26  O27
CONECT      C2     4 C1   N3  H21A H22A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C6   H4
CONECT      C5     3 C4   O13  N14
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     4 C6   C8   C12  H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C7   C11 H121 H122
CONECT      O13    1 C5
CONECT      N14    3 C5   C15 HN14
CONECT      C15    4 N14  C16  C31  C32
CONECT      C16    3 C15  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  C28
CONECT      N24    2 C23  C25
CONECT      C25    3 C20  N24  H25
CONECT      O26    1 C1
CONECT      O27    2 C1  HO27
CONECT      C28    3 C23  N29  N30
CONECT      N29    2 C28 HN29
CONECT      N30    3 C28 H301 H302
CONECT      C31    4 C15  C33 H311 H312
CONECT      C32    4 C15  C34 H321 H322
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C32  C33 H341 H342
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN14    1 N14
CONECT     HN18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     HO27    1 O27
CONECT     HN29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    N12             70
HETNAM     N12 N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}ME
HETNAM   2 N12 THYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-1-(CYCLOHEXYLMET
HETNAM   3 N12 HYL)-2-OXOETHYL]GLYCINE
FORMUL      N12    C24 H36 N6 O4

RESIDUE   N16     41
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    CAT
CONECT      O      1 C
CONECT      N      3 CA   CAR  HN
CONECT      CAR    3 N    OAB  CAT
CONECT      OAB    1 CAR
CONECT      CAT    3 C    CAR  CAQ
CONECT      CAQ    3 CAT  CAA  NAO
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      NAO    3 CAQ  CAV HNAO
CONECT      CAV    3 NAO  CAL  CAM
CONECT      CAL    3 CAV  CAH  HAL
CONECT      CAH    3 CAL  CAE  HAH
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAM    3 CAV  CAI  HAM
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAO    1 NAO
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    N16             41
HETNAM     N16 (3Z,5S)-5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidi
HETNAM   2 N16 ne-2,4-dione
FORMUL      N16    C19 H18 N2 O2

RESIDUE   N1C     55
CONECT      O1B    2 PB  HO1B
CONECT      PB     4 O1B  O3A  O2B  O5D
CONECT      O3A    2 PB   PA
CONECT      O2B    1 PB
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4D    4 C5D  C3D  O4D  H4D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 C2D  O4D  N1   H1D
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  HC3
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  HC4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O3A  O5'  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
xxCONECT     HO1B    1 O1B
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H1D    1 C1D
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT      HC3    1 C3'
CONECT      HC4    1 C4'
END   
HET    N1C             55
HETNAM     N1C N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
FORMUL      N1C    C15 H20 N4 O14 P2

RESIDUE   N1H     46
CONECT      C1     3 C2   N6   N7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N3
CONECT      C5     3 C4   N6   CN4
CONECT      N6     2 C1   C5
CONECT      N7     3 C1  HN71 HN72
CONECT      N3     3 C4   C8   HN3
CONECT      CN4    3 C5   C8   HN4
CONECT      C8     3 N3   CN4  C1'
CONECT      C1'    3 C8   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  CV'  C4'
CONECT      CV'    4 C3'  CW' H311 H312
CONECT      CW'    3 CV'  OX'  OY'
CONECT      OX'    2 CW' H33'
CONECT      OY'    1 CW'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C1B
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  H6'
CONECT      C1B    3 C5'  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  N5B  C6B
CONECT      N5B    3 C5B  O51  O52
CONECT      O51    1 N5B
CONECT      O52    1 N5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HN3    1 N3
CONECT      HN4    1 CN4
CONECT      H2'    1 C2'
CONECT     H311    1 CV'
CONECT     H312    1 CV'
CONECT     H33'    1 OX'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H6B    1 C6B
END   
HET    N1H             46
HETNAM     N1H {5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'
HETNAM   2 N1H -NITRO-BIPHENYL-3-YL]-ACETIC ACID
FORMUL      N1H    C21 H16 N4 O5

RESIDUE   N1L     24
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      N2     3 C2  H21N H22N
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6A    2 C6   H6A
CONECT      O6B    1 C6
CONECT      O1     2 C1   H1O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H1O    1 O1
CONECT      H3     1 C3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT      H6A    1 O6A
END   
HET    N1L             24
HETNAM     N1L 2-AMINO-2-DEOXY-BETA-D-GLUCOPYRANURONIC ACID
FORMUL      N1L    C6 H11 N1 O6

RESIDUE   N1M     19
CONECT      I      1 C1
CONECT      N      3 C7   C8   HN
CONECT      O      1 C7
CONECT      C1     3 I    C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    O    C2
CONECT      C8     4 N    H8   H8A  H8B
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    N1M             19
HETNAM     N1M 2-iodo-N-methylbenzamide
FORMUL      N1M    C8 H8 I1 N1 O1

RESIDUE   N1T     45
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT      H1'    1 C1'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
END   
HET    N1T             45
HETNAM     N1T 1'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N1T    C13 H19 N3 O7 P2 S1

RESIDUE   N20     46
CONECT      C2     3 N1   N3   N2
CONECT      O23    2 C20  H23
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 O23  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      H23    1 O23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    N20             46
HETNAM     N20 6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE
FORMUL      N20    C18 H21 N5 O2

RESIDUE   N21     55
CONECT      OE1    1 CD
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    2 CD   HE2
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   SAU  H
CONECT      OBC    1 SAU
CONECT      CAT    3 CAQ  CAS  HAT
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  SAU
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  OAY HAN1 HAN2
CONECT      CAA    3 CAB  CAC  OAY
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAF    3 CAG  CAE  CAH
CONECT      CAH    3 CAF  CAI  HAH
CONECT      SBG    2 CAL  CAI
CONECT      CAL    3 SBG  NAX  OBH
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CA     4 CB   C    N    HA
CONECT      CAK    3 NAX  CAI  OBE
CONECT      CAI    3 CAH  SBG  CAK
CONECT      OBE    1 CAK
CONECT      SAU    4 N    OBC  CAS  OBD
CONECT      OBD    1 SAU
CONECT      OBH    1 CAL
CONECT      OAY    2 CAN  CAA
CONECT      HE2    1 OE2
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HAT    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
END   
HET    N21             55
HETNAM     N21 (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-yliden
HETNAM   2 N21 e)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedio
HETNAM   3 N21 ic acid
FORMUL      N21    C22 H20 N2 O9 S2

RESIDUE   N22     43
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C7     4 C8   C5   H7   H7A
CONECT      C5     3 C7   N4   C6
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N8   N2
CONECT      N8     3 C3   HN8 HN8A
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N7   C6
CONECT      N7     3 C1   HN7 HN7A
CONECT      C6     3 C5   C1   C9
CONECT      C9     2 C6   C10
CONECT      C10    2 C9   C11
CONECT      C11    4 C10  C13  H11 H11A
CONECT      C13    3 C11  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  O2   C16
CONECT      O2     2 C17  C4
CONECT      C4     4 O2   H4   H4A  H4B
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O10
CONECT      O10    2 C14  C2
CONECT      C2     4 O10  H2   H2A  H2B
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
END   
HET    N22             43
HETNAM     N22 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimi
HETNAM   2 N22 dine-2,4-diamine
FORMUL      N22    C17 H20 N4 O2

RESIDUE   N23     36
CONECT      CAO    4 CAB  HAO HAOA HAOB
CONECT      CAB    3 CAO  NAA  CAC
CONECT      NAA    3 CAB  CAE HNAA
CONECT      CAE    3 NAA  CAR  CAD
CONECT      CAR    3 CAE  CAT  HAR
CONECT      CAT    3 CAR  CAS  HAT
CONECT      CAS    3 CAT  CAQ  HAS
CONECT      CAQ    3 CAS  CAD  HAQ
CONECT      CAD    3 CAE  CAQ  CAC
CONECT      CAC    3 CAB  CAD  CAN
CONECT      CAN    4 CAC  CAP  HAN HANA
CONECT      CAP    4 CAN  NAM  HAP HAPA
CONECT      NAM    3 CAP  CAG HNAM
CONECT      CAG    3 NAM  OAK  CAF
CONECT      OAK    1 CAG
CONECT      CAF    3 CAG  CAI  SAH
CONECT      CAI    3 CAF  CAL  HAI
CONECT      CAL    3 CAI  CAJ  HAL
CONECT      CAJ    3 CAL  SAH  HAJ
CONECT      SAH    2 CAF  CAJ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HAOB    1 CAO
CONECT     HNAA    1 NAA
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAM    1 NAM
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
END   
HET    N23             36
HETNAM     N23 N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxam
HETNAM   2 N23 ide
FORMUL      N23    C16 H16 N2 O1 S1

RESIDUE   N24     32
CONECT      CAJ    3 CAN  CAF  HAJ
CONECT      CAN    3 CAJ BRAR  CAU
CONECT     BRAR    1 CAN
CONECT      CAU    3 CAN  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAF  HAS
CONECT      CAF    3 CAJ  CAS  CAB
CONECT      CAB    4 CAF  SAD  NAA  HAB
CONECT      SAD    2 CAB  CAH
CONECT      CAH    4 SAD  CAE  HAH HAHA
CONECT      CAE    3 CAH  OAK  NAA
CONECT      OAK    1 CAE
CONECT      NAA    3 CAB  CAE  CAC
CONECT      CAC    3 NAA  CAG  CAI
CONECT      CAG    3 CAC  CAM  HAG
CONECT      CAM    3 CAG  CAO  CL
CONECT      CAO    3 CAM  CAL  HAO
CONECT      CAL    3 CAO  CAI  HAL
CONECT      CAI    3 CAC  CAL  OAQ
CONECT      OAQ    2 CAI HOAQ
CONECT      CL     1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAB    1 CAB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAG    1 CAG
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT     HOAQ    1 OAQ
END   
HET    N24             32
HETNAM     N24 (2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3
HETNAM   2 N24 -thiazolidin-4-one
FORMUL      N24    C15 H11 Br1 Cl1 N1 O2 S1

RESIDUE   N25     61
CONECT      C1     3 C2   C6   S10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   H81  H82  H83
CONECT      N9     3 S10  C13  C17
CONECT      S10    4 C1   N9   O11  O12
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 N9   N14  C23  H13
CONECT      N14    3 C13  C15  S20
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 N9   C16 H171 H172
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      S20    4 N14  O21  O22  C27
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    3 C13  N25  O24
CONECT      N25    3 C23  O26  HNP
CONECT      C27    3 S20  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  O33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C30  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      O24    1 C23
CONECT      O26    2 N25  HOQ
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HNP    1 N25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HOQ    1 O26
END   
HET    N25             61
HETNAM     N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHY
HETNAM   2 N25 DRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      N25    C21 H27 N3 O8 S2

RESIDUE   N2A     79
CONECT      C1     3 C2   C6  CL24
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N13    3 C4   C14  C22
CONECT      C14    3 N13  N15  O58
CONECT      N15    3 C3   C14  C20
CONECT      C20    4 N15  C26  C30  H20
CONECT      C22    4 N13  H22 H22A H22B
CONECT     CL24    1 C1
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29  C37
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C20  C29  H30 H30A
CONECT      C37    4 N28  C39  H37 H37A
CONECT      C39    4 C37  C41  H39 H39A
CONECT      C41    4 C39  N43  H41 H41A
CONECT      N43    3 C41  C45  C49
CONECT      C45    3 N43  C46  O56
CONECT      C46    3 C45  C47  C60
CONECT      C47    3 C46  N48  H47
CONECT      N48    2 C47  C49
CONECT      C49    3 N43  N48  H49
CONECT      O56    1 C45
CONECT      O58    1 C14
CONECT      C60    3 C46  C62  C66
CONECT      C62    3 C60  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65 CL73
CONECT      C65    3 C64  C66  C75
CONECT      C66    3 C60  C65  H66
CONECT     CL73    1 C64
CONECT      C75    4 C65  N77  H75 H75A
CONECT      N77    3 C75  C79 HN77
CONECT      C79    3 N77  O81  C83
CONECT      O81    1 C79
CONECT      C83    3 C79  C85  C89
CONECT      C85    3 C83  C86  H85
CONECT      C86    3 C85  C87  H86
CONECT      C87    3 C86  C88  F96
CONECT      C88    3 C87  C89  H88
CONECT      C89    3 C83  C88  H89
CONECT      F96    1 C87
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H66    1 C66
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT     HN77    1 N77
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT      H88    1 C88
CONECT      H89    1 C89
END   
HET    N2A             79
HETNAM     N2A N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih
HETNAM   2 N2A ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-
HETNAM   3 N2A 1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide
FORMUL      N2A    C34 H33 Cl2 F1 N6 O3

RESIDUE   N2B     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    N2B             18
HETNAM     N2B ETHYLBENZENE
FORMUL      N2B    C8 H10

RESIDUE   N2C     20
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   HD1  HD2  HD3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HXT    1 OXT
END   
HET    N2C             20
HETNAM     N2C N,S-DIMETHYLCYSTEINE
FORMUL      N2C    C5 H11 N1 O2 S1

RESIDUE   N2D     79
CONECT      C1     3 C2   CL2  C6
CONECT      C2     3 C1   C3   H2
CONECT      CL2    1 C1
CONECT      C3     3 C2   C4   N15
CONECT      CL3    1 C62
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N13    3 C4   C14  C22
CONECT      C14    3 N13  N15  O24
CONECT      N15    3 C3   C14  C26
CONECT      C22    4 N13  H22 H22A H22B
CONECT      O24    1 C14
CONECT      C26    4 N15  C28  C32  H26
CONECT      C28    4 C26  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29  C31  C39
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C26  C31  H32 H32A
CONECT      C39    4 N30  C41  H39 H39A
CONECT      C41    4 C39  C43  H41 H41A
CONECT      C43    4 C41  N45  H43 H43A
CONECT      N45    3 C43  N47  C51
CONECT      N47    2 N45  C48
CONECT      C48    3 N47  C49  C58
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 N45  C50  O71
CONECT      C58    3 C48  C60  C64
CONECT      C60    3 C58  C61  H60
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 CL3  C61  C63
CONECT      C63    3 C62  C64  C75
CONECT      C64    3 C58  C63  H64
CONECT      O71    1 C51
CONECT      C75    4 C63  N77  H75 H75A
CONECT      N77    3 C75  C79 HN77
CONECT      C79    3 N77  C81  O94
CONECT      C81    3 C79  C83  C87
CONECT      C83    3 C81  C84  H83
CONECT      C84    3 C83  C85  H84
CONECT      C85    3 C84  C86  H85
CONECT      C86    3 C85  C87  H86
CONECT      C87    3 C81  C86  H87
CONECT      O94    1 C79
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H64    1 C64
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT     HN77    1 N77
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT      H87    1 C87
END   
HET    N2D             79
HETNAM     N2D N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dih
HETNAM   2 N2D ydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-
HETNAM   3 N2D 1,6-dihydropyridazin-3-yl)benzyl]benzamide
FORMUL      N2D    C34 H34 Cl2 N6 O3

RESIDUE   N2G     56
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    CAN
CONECT      CAZ    3 CAK  CAY  CAV
CONECT      CAK    3 CAZ  CAF  HAK
CONECT      CAF    3 CAK  CAE  HAF
CONECT      CAE    3 CAF  CAI  HAE
CONECT      CAI    3 CAE  CAY  HAI
CONECT      CAY    3 CAZ  CAI  CAJ
CONECT      CAJ    3 CAY  CAG  HAJ
CONECT      CAG    3 CAJ  CAH  HAG
CONECT      CAH    3 CAG  CAV  HAH
CONECT      CAV    3 CAZ  CAH  CAM
CONECT      CAM    4 CAV  N2  HAM1 HAM2
CONECT      N2     3 CAM  C2   H2
CONECT      C2     3 N2   N1   N3
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CBE
CONECT      CBE    4 N9   OAU  CAO  HBE
CONECT      OAU    2 CBE  CBD
CONECT      CAO    4 CBE  CBC HAO1 HAO2
CONECT      CBC    4 CAO  CBD  O3'  HBC
CONECT      CBD    4 OAU  CBC  CAN  HBD
CONECT      CAN    4 O5'  CBD HAN1 HAN2
CONECT      O3'    2 CBC  H3'
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      H2     1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      HBE    1 CBE
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBD    1 CBD
CONECT      HBC    1 CBC
CONECT      H3'    1 O3'
END   
HET    N2G             56
HETNAM     N2G 2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydro
HETNAM   2 N2G gen phosphate)
FORMUL      N2G    C21 H22 N5 O7 P1

RESIDUE   N2I     21
CONECT      C1B    3 N1B  H1   H2
CONECT      N1B    2 C1B  C2
CONECT      C2     3 N1B  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C4A  C1   C8
CONECT      C1     3 C2   C8A  H5
CONECT      C5     3 C4A  C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     3 C8A  C7   H9
CONECT      H1     1 C1B
CONECT      H2     1 C1B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
END   
HET    N2I             21
HETNAM     N2I N-(naphthalen-2-yl)methanimine
FORMUL      N2I    C11 H9 N1

RESIDUE   N2M     24
CONECT      S      4 O1S  O2S  O3S  C2
CONECT      O1S    2 S    H1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 S    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      N      3 C5   HN1  HN2
CONECT      H1S    1 O1S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    N2M             24
HETNAM     N2M 5-AMINO-NAPHTALENE-2-MONOSULFONATE
FORMUL      N2M    C10 H9 N1 O3 S1

RESIDUE   N2O      3
CONECT      O3     1 N2
CONECT      N2     2 O3   N1
CONECT      N1     1 N2
END   
HET    N2O              3
HETSYN     N2O NITROGEN OXIDE
HETNAM     N2O NITROUS OXIDE
FORMUL      N2O    N2 O1

RESIDUE   N2P     21
CONECT      C1     4 C2   NE2 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      NE2    3 C1  HE21 HE22
CONECT      C5     4 C4   N1  H5C1 H5C2
CONECT      N1     3 C5  H1N1 H1N2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
END   
HET    N2P             21
HETNAM     N2P PENTANE-1,5-DIAMINE
FORMUL      N2P    C5 H14 N2

RESIDUE   N2T     54
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C8
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C8     3 N12  N1   O2
CONECT      N1     3 C8   C35  C26
CONECT      C35    4 N1   C15  C12  H35
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      O2     1 C8
CONECT      C15    4 C35  C9  H151 H152
CONECT      C26    4 N1  H261 H262 H263
CONECT      C12    4 C35  C16 H121 H122
CONECT      C9     4 C15  N2   H91  H92
CONECT      C16    4 C12  N2  H161 H162
CONECT      N2     3 C9   C16  HN2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H35    1 C35
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HN2    1 N2
END   
HET    N2T             54
HETNAM     N2T (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERID
HETNAM   2 N2T IN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N2T    C23 H25 F2 N3 O1

RESIDUE   N30     65
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  N53 H531 H532
CONECT      N53    3 C53  HN1  HN2
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      HN1    1 N53
CONECT      HN2    1 N53
END   
HET    N30             65
HETNAM     N30 (1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D
HETNAM   2 N30 -RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY
HETNAM   3 N30 -ALPHA-D-GLUCOPYRANOSIDE
FORMUL      N30    C17 H34 N4 O10

RESIDUE   N32     58
CONECT      C1     4 C10  C15  C29  H1
CONECT      O19    1 C5
CONECT      O20    1 C11
CONECT      N28    3 C11  C24  H2
CONECT      C11    3 O20  N28  C2
CONECT      C2     4 C11  C3   H3   H4
CONECT      C3     4 C2   C4   H5   H6
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   H8
CONECT      C8     4 C7   C9   C14  C28
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C1   C9   H10  H11
CONECT      C14    4 C8   C15  H12  H13
CONECT      C15    3 C1   C14  C17
CONECT      C17    3 C15  H14  H15
CONECT      C18    4 C4   H16  H17  H18
CONECT      C28    4 C8   C29  H19  H20
CONECT      C29    4 C1   C28  H21  H22
CONECT      O30    2 C25  H23
CONECT      O31    2 C23  H24
CONECT      O32    2 C21  H25
CONECT      O33    1 C21
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H1     1 C1
CONECT      H2     1 N28
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C18
CONECT      H19    1 C28
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C29
CONECT      H23    1 O30
CONECT      H24    1 O31
CONECT      H25    1 O32
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    N32             58
HETSYN     N32 Platencin
HETNAM     N32 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methyli
HETNAM   2 N32 dene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphtha
HETNAM   3 N32 len-8-yl]propanoyl}amino)benzoic acid
FORMUL      N32    C24 H27 N1 O6

RESIDUE   N33     73
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 H211 H212
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31  C77
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52 HO52
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C13    4 O13  C23  O53  H13
CONECT      O13    2 C13 HO13
CONECT      C23    4 C13  N23  C33  H23
CONECT      N23    3 C23 H231 H232
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C77
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 HO43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C77    4 O31  O33 H771 H772
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     HO52    1 O52
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H23    1 C23
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT     H771    1 C77
CONECT     H772    1 C77
END   
HET    N33             73
HETNAM     N33 (2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO-
HETNAM   2 N33 2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXY
HETNAM   3 N33 L]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4
HETNAM   4 N33 -YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2
HETNAM   5 N33 ,5-DIOL
FORMUL      N33    C19 H38 N4 O12

RESIDUE   N34     63
CONECT      C4     3 C6   N22  C1
CONECT      C5     3 N26  C2   C3
CONECT      C6     3 C4   C3   S33
CONECT      C7     3 C8   C10  C9
CONECT      C8     3 C7   C14  O32
CONECT      C10    3 C7   O27  N24
CONECT      C13    4 N25  C11  H13 H13A
CONECT      C15    4 C21  H15 H15A H15B
CONECT      C17    4 C21  H17 H17A H17B
CONECT      C20    4 N24  C19  H20 H20A
CONECT      C21    4 C15  C17  C19  C16
CONECT      O31    1 S34
CONECT      S34    4 O31  O30  C18  N26
CONECT      O30    1 S34
CONECT      C18    4 S34  H18 H18A H18B
CONECT      N26    3 C5   S34 HN26
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C5   C6   H3
CONECT      S33    4 C6   O28  O29  N23
CONECT      O28    1 S33
CONECT      O29    1 S33
CONECT      N23    3 S33  C9  HN23
CONECT      C9     3 C7   N23  N22
CONECT      N22    2 C4   C9
CONECT      C1     3 C4   C2   H1
CONECT      O27    1 C10
CONECT      N24    3 C10  C20  N25
CONECT      N25    3 C13  N24  C14
CONECT      C11    4 C13  C12  H11 H11A
CONECT      C14    4 C8   N25  C12  H14
CONECT      C12    4 C11  C14  H12 H12A
CONECT      O32    2 C8  HO32
CONECT      C19    4 C20  C21  H19 H19A
CONECT      C16    4 C21  H16 H16A H16B
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN26    1 N26
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN23    1 N23
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HO32    1 O32
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    N34             63
HETSYN     N34 N-{3-[(4aS)-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-1,2,4
HETSYN   2 N34 a,5,6,7-hexahydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-diox
HETSYN   3 N34 ido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
HETNAM     N34 N-{3-[1-(3,3-Dimethyl-butyl)-4-hydroxy-2-oxo-1,2,4a,5,6
HETNAM   2 N34 ,7-hexahydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,
HETNAM   3 N34 2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methane
HETNAM   4 N34 sulfonamide
FORMUL      N34    C21 H29 N5 O6 S2

RESIDUE   N35     63
CONECT      C4     3 C6   N22  C1
CONECT      C5     3 N27  C2   C3
CONECT      C6     3 C4   C3   S34
CONECT      C7     3 C8   C9   C11
CONECT      C8     3 C7   C10  O33
CONECT      C10    3 C8   N23  N25
CONECT      C13    4 C15  C12  H13 H13A
CONECT      C15    4 C13  N25  H15 H15A
CONECT      C17    4 C21  H17 H17A H17B
CONECT      C20    4 N26  C19  H20 H20A
CONECT      C21    4 C17  C19  C16  H21
CONECT      O32    1 S35
CONECT      S35    4 O32  O31  C18  N27
CONECT      O31    1 S35
CONECT      C18    4 S35  H18 H18A H18B
CONECT      N27    3 C5   S35 HN27
CONECT      C2     3 C5   C1   H2
CONECT      C3     3 C5   C6   H3
CONECT      S34    4 C6   O29  O30  N24
CONECT      O29    1 S34
CONECT      O30    1 S34
CONECT      N24    3 S34  C9  HN24
CONECT      C9     3 C7   N24  N22
CONECT      N22    2 C4   C9
CONECT      C1     3 C4   C2   H1
CONECT      C11    3 C7   O28  N26
CONECT      O28    1 C11
CONECT      N26    3 C20  C11  N23
CONECT      C19    4 C20  C21  H19 H19A
CONECT      C16    4 C21  H16 H16A H16B
CONECT      N23    2 C10  N26
CONECT      O33    2 C8  HO33
CONECT      N25    3 C10  C15  C14
CONECT      C14    4 N25  C12  H14 H14A
CONECT      C12    4 C13  C14  H12 H12A
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN27    1 N27
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN24    1 N24
CONECT      H1     1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HO33    1 O33
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    N35             63
HETSYN     N35 N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1
HETSYN   2 N35 -yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1
HETSYN   3 N35 lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide
HETNAM     N35 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-
HETNAM   2 N35 yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benz
HETNAM   3 N35 othiadiazin-7-yl}methanesulfonamide
FORMUL      N35    C21 H28 N6 O6 S2

RESIDUE   N3A     59
CONECT      C1     4 C10  C15  C29  H1
CONECT      O19    1 C5
CONECT      O20    1 C11
CONECT      N28    3 C11  C24 HN28
CONECT      C11    3 O20  N28  C2
CONECT      C2     4 C11  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C14  C28
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 C1   C9   H10 H10A
CONECT      C14    4 C8   C15  H14 H14A
CONECT      C15    3 C1   C14  C17
CONECT      C17    3 C15  H17 H17A
CONECT      C18    4 C4   H18 H18A H18B
CONECT      C28    4 C8   C29  O34  H28
CONECT      C29    4 C1   C28  H29 H29A
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    2 C21 HO32
CONECT      O33    1 C21
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O34    2 C28 HO34
CONECT      H1     1 C1
CONECT     HN28    1 N28
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HO34    1 O34
END   
HET    N3A             59
HETSYN     N3A Platencin A1
HETNAM     N3A 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-met
HETNAM   2 N3A hyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-
HETNAM   3 N3A ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
FORMUL      N3A    C24 H27 N1 O7

RESIDUE   N3B     60
CONECT      C1     3 C2   C6   HA1
CONECT      C2     3 C1   C3   F7
CONECT      C3     3 C2   C4   HA2
CONECT      C4     3 C3   C5   HB1
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   HB2
CONECT      F7     1 C2
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  HC1
CONECT      C10    3 C9   C11  HD1
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  HD2
CONECT      C13    3 C8   C12  HC2
CONECT      C14    3 C11  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  S17  H47
CONECT      S17    4 N16  C18  O24  O25
CONECT      C18    3 S17  C19  C23
CONECT      C19    3 C18  C20  HG
CONECT      C20    3 C19  C21  N26
CONECT      C21    3 C20  C22  N29
CONECT      C22    3 C21  C23  HF
CONECT      C23    3 C18  C22  HE
CONECT      O24    1 S17
CONECT      O25    1 S17
CONECT      N26    3 C20  O27  O28
CONECT      O27    1 N26
CONECT      O28    1 N26
CONECT      N29    3 C21  C30  H51
CONECT      C30    4 N29  C31  HH1  HH2
CONECT      C31    4 C30  S32  HI1  HI2
CONECT      S32    2 C31  C33
CONECT      C33    3 S32  C34  C38
CONECT      C34    3 C33  C35  HJ1
CONECT      C35    3 C34  C36  HK1
CONECT      C36    3 C35  C37  HL
CONECT      C37    3 C36  C38  HK2
CONECT      C38    3 C33  C37  HJ2
CONECT      HA1    1 C1
CONECT      HA2    1 C3
CONECT      HB1    1 C4
CONECT      HB2    1 C6
CONECT      HC1    1 C9
CONECT      HD1    1 C10
CONECT      HD2    1 C12
CONECT      HC2    1 C13
CONECT      H47    1 N16
CONECT      HG     1 C19
CONECT      HF     1 C22
CONECT      HE     1 C23
CONECT      H51    1 N29
CONECT      HH1    1 C30
CONECT      HH2    1 C30
CONECT      HI1    1 C31
CONECT      HI2    1 C31
CONECT      HJ1    1 C34
CONECT      HK1    1 C35
CONECT      HL     1 C36
CONECT      HK2    1 C37
CONECT      HJ2    1 C38
END   
HET    N3B             60
HETNAM     N3B N-[(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3-NITRO-4-{[
HETNAM   2 N3B 2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
FORMUL      N3B    C27 H22 F1 N3 O5 S2

RESIDUE   N3C    101
CONECT      O34    1 N33
CONECT      N33    3 O34  O33  C33
CONECT      O33    1 N33
CONECT      C33    3 N33  C32  C34
CONECT      C32    3 C33  N35  C31
CONECT      N35    3 C32  C36 HN35
CONECT      C36    4 N35  C41  C37  H36
CONECT      C41    4 C36  S42 H411 H412
CONECT      S42    2 C41  C43
CONECT      C43    3 S42  C48  C44
CONECT      C48    3 C43  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C44  H45
CONECT      C44    3 C43  C45  H44
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C40  C39
CONECT      C40    4 N39 H401 H402 H403
CONECT      C39    4 N39 H391 H392 H393
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  S28
CONECT      S28    4 C29  O28  O29  N27
CONECT      O28    1 S28
CONECT      O29    1 S28
CONECT      N27    3 S28  C26 HN27
CONECT      C26    3 N27  O26  C23
CONECT      O26    1 C26
CONECT      C23    3 C26  C22  C24
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C20  H25
CONECT      C20    3 C21  C25  N17
CONECT      N17    3 C20  C16  C18
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N14 H191 H192
CONECT      N14    3 C15  C19  C13
CONECT      C13    4 N14  C12 H131 H132
CONECT      C12    3 C13  C11  C7
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    N3C            101
HETSYN     N3C ABT-737
HETNAM     N3C 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-
HETNAM   2 N3C {[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROP
HETNAM   3 N3C YL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
FORMUL      N3C    C42 H45 Cl1 N6 O5 S2

RESIDUE   N3D     18
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   H6   H6A  H6B
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    N3D             18
HETNAM     N3D N-methylpropane-1,3-diamine
FORMUL      N3D    C4 H12 N2

RESIDUE   N3E     46
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N7   H3'
CONECT      N7     3 C3'  C13  C8
CONECT      C13    4 N7   C12 H131 H132
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C13  C10 H121 H122
CONECT      C11    3 C10  O13  O12
CONECT      O13    2 C11  H13
CONECT      O12    1 C11
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 O13
END   
HET    N3E             46
HETSYN     N3E 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
HETNAM     N3E 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFU
HETNAM   2 N3E RANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      N3E    C15 H21 N3 O7

RESIDUE   N3F     38
CONECT      NAA    3 CAR HNAA HNAB
CONECT      OAB    1 CAQ
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    3 CAC  CAJ  HAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAD  CAT  HAI
CONECT      CAJ    3 CAE  CAT  HAJ
CONECT      CAK    3 CAN  CAS  HAK
CONECT      CAL    3 CAO  CAS  HAL
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAN    3 CAK  CAU  HAN
CONECT      CAO    3 CAL  CAU  HAO
CONECT      NAP    3 CAS  CAV HNAP
CONECT      CAQ    3 OAB  CAT  CAU
CONECT      CAR    3 NAA  CAH  CAV
CONECT      CAS    3 CAK  CAL  NAP
CONECT      CAT    3 CAI  CAJ  CAQ
CONECT      CAU    3 CAN  CAO  CAQ
CONECT      CAV    3 CAM  NAP  CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
END   
HET    N3F             38
HETNAM     N3F {4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
FORMUL      N3F    C19 H16 N2 O1

RESIDUE   N3H     58
CONECT      C4     3 C10  C1   H4
CONECT      C5     3 C8   C9   H5
CONECT      C6     3 S33  C1   H6
CONECT      C7     3 C9   N22  C2
CONECT      C8     3 C5   N26  C3
CONECT      C10    3 C4   C11  S33
CONECT      C13    3 C12  O32  C11
CONECT      C15    3 C12  O27  N25
CONECT      C17    4 C21  H17 H17A H17B
CONECT      C20    4 N25  C19  H20 H20A
CONECT      C21    4 C17  C19  C16  H21
CONECT      O31    1 S35
CONECT      S35    4 O31  O30  C18  N26
CONECT      O30    1 S35
CONECT      C18    4 S35  H18 H18A H18B
CONECT      N26    3 C8   S35 HN26
CONECT      C3     3 C8   C2   H3
CONECT      C9     3 C5   C7   S34
CONECT      S34    4 C9   O28  O29  N24
CONECT      O28    1 S34
CONECT      O29    1 S34
CONECT      N24    3 S34  C14 HN24
CONECT      C14    3 N24  N22  C12
CONECT      N22    2 C7   C14
CONECT      C2     3 C7   C3   H2
CONECT      C12    3 C13  C15  C14
CONECT      O32    2 C13 HO32
CONECT      O27    1 C15
CONECT      N25    3 C15  C20  N23
CONECT      C19    4 C20  C21  H19 H19A
CONECT      C16    4 C21  H16 H16A H16B
CONECT      N23    2 N25  C11
CONECT      C11    3 C10  C13  N23
CONECT      S33    2 C6   C10
CONECT      C1     3 C4   C6   H1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HN26    1 N26
CONECT      H3     1 C3
CONECT     HN24    1 N24
CONECT      H2     1 C2
CONECT     HO32    1 O32
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H1     1 C1
END   
HET    N3H             58
HETSYN     N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl
HETSYN   2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothi
HETSYN   3 N3H adiazin-7-yl}methanesulfonamide
HETNAM     N3H N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl
HETNAM   2 N3H -2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzot
HETNAM   3 N3H hiadiazin-7-yl}methanesulfonamide
FORMUL      N3H    C21 H23 N5 O6 S3

RESIDUE   N3M     21
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      NAB    3 CAJ HNAB HNAA
CONECT      OAC    1 CAI
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAJ  HAE
CONECT      CAF    3 CAD  CAK  HAF
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      NAH    3 CAI  CAK HNAH
CONECT      CAI    3 CAA  OAC  NAH
CONECT      CAJ    3 NAB  CAE  CAG
CONECT      CAK    3 CAF  CAG  NAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HNAH    1 NAH
END   
HET    N3M             21
HETNAM     N3M N-(3-aminophenyl)acetamide
FORMUL      N3M    C8 H10 N2 O1

RESIDUE   N3P     38
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAJ  CAS  HAH
CONECT      CAI    3 CAK  CAS  HAI
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAK    3 CAI  CAT  HAK
CONECT      CAL    3 CAF  CAW  HAL
CONECT      CAM    3 CAG  CAX  HAM
CONECT      CAN    3 CAU  CAW  HAN
CONECT      CAO    3 CAV  CAX  HAO
CONECT      CAR    3 CAV  NAP  OAA
CONECT      CAS    3 CAH  CAI  CLA
CONECT      CAT    3 CAJ  CAK  NAP
CONECT      CAU    3 CAN  CAV  OAQ
CONECT      CAV    3 CAO  CAR  CAU
CONECT      CAW    3 CAL  CAN  CAX
CONECT      CAX    3 CAM  CAO  CAW
CONECT      NAP    3 CAR  CAT HNAP
CONECT      OAA    1 CAR
CONECT      OAB    1 PAY
CONECT      OAC    2 PAY HOAC
CONECT      OAD    2 PAY HOAD
CONECT      OAQ    2 CAU  PAY
CONECT      CLA    1 CAS
CONECT      PAY    4 OAB  OAC  OAD  OAQ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HNAP    1 NAP
xxCONECT     HOAC    1 OAC
xxCONECT     HOAD    1 OAD
END   
HET    N3P             38
HETNAM     N3P N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOX
HETNAM   2 N3P AMIDE
FORMUL      N3P    C17 H13 Cl1 N1 O5 P1

RESIDUE   N3T     45
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  C3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HOB3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
END   
HET    N3T             45
HETNAM     N3T 3'-DEAZO-THIAMIN DIPHOSPHATE
FORMUL      N3T    C13 H19 N3 O7 P2 S1

RESIDUE   N41     49
CONECT      C2     3 N1   N3   N2
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N25    3 C23 H251 H252
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      C23    3 C20  N25  O24
CONECT      C8     3 N7   N9   H8
CONECT      O24    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H9     1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
CONECT      H8     1 C8
END   
HET    N41             49
HETNAM     N41 4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE
FORMUL      N41    C19 H22 N6 O2

RESIDUE   N44     59
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C14  H7
CONECT      C8     3 C4   C14  H8
CONECT      C9     3 C5   C15  H9
CONECT      C10    3 C11  C16  H10
CONECT      C11    3 C10  C17  H11
CONECT      C12    3 C6   C15  C21
CONECT      C13    3 C16  C18  C22
CONECT      C14    3 C7   C8   C24
CONECT      C15    3 C9   C12  C25
CONECT      C16    3 C10  C13  C26
CONECT      C17    3 C11  C18  O33
CONECT      C18    3 C13  C17  O34
CONECT      C19    3 C20  H19 H19A
CONECT      C20    3 C19  C27  H20
CONECT      C21    3 C12  N28  O31
CONECT      C22    3 C13  O30  O32
CONECT      C23    4 O33  O34  H23 H23A
CONECT      C24    4 C14  N28  H24 H24A
CONECT      C25    4 C15  N29  H25 H25A
CONECT      C26    4 C16  N29  H26 H26A
CONECT      C27    4 C20  N29  H27 H27A
CONECT      N28    3 C21  C24 HN28
CONECT      N29    3 C25  C26  C27
CONECT      O30    1 C22
CONECT      O31    1 C21
CONECT      O32    1 C22
CONECT      O33    2 C17  C23
CONECT      O34    2 C18  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
END   
HET    N44             59
HETNAM     N44 5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}me
HETNAM   2 N44 thyl)-1,3-benzodioxole-4-carboxylate
FORMUL      N44    C27 H25 N2 O5 1-

RESIDUE   N4B     24
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3' H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    N4B             24
HETNAM     N4B N-BUTYLBENZENE
FORMUL      N4B    C10 H14

RESIDUE   N4D     45
CONECT      C13    3 C15  C19  C5
CONECT      C18    3 C12  N26  O27
CONECT      C17    3 C11  N23  N25
CONECT      C16    3 C11  N22  N24
CONECT      C15    3 C13  C8   N25
CONECT      C19    4 C13  H19 H19A H19B
CONECT      C20    4 N26  H20 H20A H20B
CONECT      C11    3 C17  C16  C9
CONECT      C12    3 C18  C4   C8
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C12  C5   H4
CONECT      C5     3 C13  C4   H5
CONECT      C6     3 C2   C14  H6
CONECT      C7     3 C3   C14  H7
CONECT      C8     3 C15  C12  H8
CONECT      C9     3 C11  N21  H9
CONECT      C10    3 N22  N23  H10
CONECT      C14    3 C6   C7   N24
CONECT      N21    2 C9   N24
CONECT      N22    2 C16  C10
CONECT      N23    2 C17  C10
CONECT      N24    3 C16  C14  N21
CONECT      N25    3 C17  C15 HN25
CONECT      N26    3 C18  C20 HN26
CONECT      O27    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN25    1 N25
CONECT     HN26    1 N26
END   
HET    N4D             45
HETNAM     N4D N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4
HETNAM   2 N4D -yl)amino]benzamide
FORMUL      N4D    C20 H18 N6 O1

RESIDUE   N4E     26
CONECT      O      1 C
CONECT      C      3 O    CM   N
CONECT      CM     4 C    HM   HMA  HMB
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   O4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      O4     2 C4   C12
CONECT      C12    4 O4   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      HN     1 N
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    N4E             26
HETSYN     N4E phenacetin
HETNAM     N4E N-(4-ethoxyphenyl)acetamide
FORMUL      N4E    C10 H13 N1 O2

RESIDUE   N4I     65
CONECT      C1     4 C2   C5   N6   H1
CONECT      C2     4 C1   C3   N21  H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      C4     3 C26  C32  C34
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C1   N4   H5   H5A
CONECT      C6     3 C8   C9   H6
CONECT      N6     3 C1   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     3 C6   C7   C13
CONECT      C9     3 C6   O10  C11
CONECT      O10    2 C9  HO10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C23  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C24
CONECT      C17    4 C16  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      N21    3 C2   C22  S27
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    3 C14  C22  C25
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      C26    3 C4   N28  O33
CONECT      S27    4 N21  O28  O29  C30
CONECT      N28    3 C26 HN28 HN2A
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    3 S27  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C4   C31  H32
CONECT      O33    1 C26
CONECT      C34    3 C4   C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    N4I             65
HETNAM     N4I 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[
HETNAM   2 N4I 4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
FORMUL      N4I    C26 H27 F3 N4 O4 S1

RESIDUE   N4M     98
CONECT      N2     3 C6   C3   H44
CONECT      C6     3 N2   C7   C9
CONECT      C7     3 C6   N4   N3
CONECT      N4     3 C7   C8   H45
CONECT      C8     3 N4   N6   N5
CONECT      N6     3 C8   H1   H2
CONECT      N5     2 C8   C9
CONECT      C9     3 C6   N5   O1
CONECT      O1     1 C9
CONECT      N3     3 C7   C2   H3
CONECT      C2     4 N3   C1   C3   H4
CONECT      C1     4 C2   H5   H6   H7
CONECT      C3     4 N2   C2   C4   H8
CONECT      C4     4 C3   C31  N1   H9
CONECT      C31    4 C4   H10  H11  H12
CONECT      N1     3 C4   C10  H13
CONECT      C10    3 N1   C11  C15
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C11  C13  H15
CONECT      C15    3 C10  C14  H16
CONECT      C14    3 C15  C13  H17
CONECT      C13    3 C12  C14  C16
CONECT      C16    4 C13  C17  H18  H19
CONECT      C17    4 C16  O16  C18  H20
CONECT      O16    2 C17  H21
CONECT      C18    4 C17  O15  C19  H22
CONECT      O15    2 C18  H23
CONECT      C19    4 C18  O14  C20  H24
CONECT      O14    2 C19  H25
CONECT      C20    4 C19  O2   H26  H27
CONECT      O2     2 C20  C21
CONECT      C21    4 O2   C22  O3   H28
CONECT      C22    4 C21  O13  C23  H29
CONECT      O13    2 C22  H30
CONECT      C23    4 C22  O12  C24  H31
CONECT      O12    2 C23  H32
CONECT      O3     2 C21  C24
CONECT      C24    4 C23  O3   C25  H33
CONECT      C25    4 C24  O4   H34  H35
CONECT      O4     2 C25  P
CONECT      P      4 O4   O5   O6   O7
CONECT      O5     1 P
CONECT      O6     2 P    H36
CONECT      O7     2 P    C26
CONECT      C26    4 O7   C30  C27  H37
CONECT      C30    3 C26  O10  O11
CONECT      O10    1 C30
CONECT      O11    2 C30  H38
CONECT      C27    4 C26  C28  H39  H40
CONECT      C28    4 C27  C29  H41  H42
CONECT      C29    3 C28  O9   O8
CONECT      O9     2 C29  H43
CONECT      O8     1 C29
CONECT      H1     1 N6
CONECT      H2     1 N6
CONECT      H4     1 C2
CONECT      H5     1 C1
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 C3
CONECT      H9     1 C4
CONECT      H10    1 C31
CONECT      H11    1 C31
CONECT      H12    1 C31
CONECT      H13    1 N1
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C15
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 O16
CONECT      H22    1 C18
CONECT      H23    1 O15
CONECT      H24    1 C19
CONECT      H25    1 O14
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 O13
CONECT      H31    1 C23
CONECT      H32    1 O12
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C25
xxCONECT      H36    1 O6
CONECT      H37    1 C26
CONECT      H38    1 O11
CONECT      H39    1 C27
CONECT      H40    1 C27
CONECT      H41    1 C28
CONECT      H42    1 C28
CONECT      H43    1 O9
CONECT      H44    1 N2
CONECT      H45    1 N4
CONECT      H3     1 N3
END   
HET    N4M             98
HETSYN     N4M Tetrahydromethanopterin
HETNAM     N4M 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7
HETNAM   2 N4M ,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5
HETNAM   3 N4M -O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)ph
HETNAM   4 N4M osphoryl]-alpha-D-ribofuranosyl}-D-xylitol
FORMUL      N4M    C30 H45 N6 O16 P1

RESIDUE   N4T     46
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C8
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C8     3 N12  C7   O2
CONECT      C7     4 C8   C35  N1   H7
CONECT      C35    4 C7   C15  C12  H35
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      O2     1 C8
CONECT      C15    4 C35  C12 H151 H152
CONECT      N1     3 C7  HN11 HN12
CONECT      C12    4 C35  C15 H121 H122
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H7     1 C7
CONECT      H35    1 C35
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    N4T             46
HETNAM     N4T (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHE
HETNAM   2 N4T NYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
FORMUL      N4T    C21 H20 F2 N2 O1

RESIDUE   N50     33
CONECT      N1     2 C1   C5
CONECT      O1     2 C01  C1
CONECT      C01    4 O1   H1   H2   H3
CONECT      O2     2 C02  C2
CONECT      C02    4 O2   H4   H5   H6
CONECT      N2     2 C1   C2
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H7   H8   H9
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H10
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  O3   H13  H14
CONECT      C14    4 C12  O4   H15  H16
CONECT      O3     2 C13  H17
CONECT      O4     2 C14  H18
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C02
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 O3
CONECT      H18    1 O4
END   
HET    N50             33
HETNAM     N50 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]pr
HETNAM   2 N50 opane-1,3-diol
FORMUL      N50    C11 H16 N2 O4

RESIDUE   N53     78
CONECT      C1     3 C2   C6   O41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C8   C12  C39
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O41
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C14  C18  C37
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C20  C24  C34
CONECT      C20    4 N19  C21  C37  H20
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  C36
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 N19  C23 H241 H242
CONECT      C25    3 C28  N29  C42
CONECT      C26    4 N27  C42 H261 H262
CONECT      N27    3 C26  C28  C34
CONECT      C28    4 C25  N27  C32  C33
CONECT      N29    2 C25  N30
CONECT      N30    3 N29  C31  H30
CONECT      C31    3 N30  N38  C42
CONECT      C32    4 C28 H321 H322 H323
CONECT      C33    4 C28 H331 H332 H333
CONECT      C34    3 N19  N27  O35
CONECT      O35    1 C34
CONECT      C36    4 N22 H361 H362 H363
CONECT      C37    4 C13  C20 H371 H372
CONECT      N38    3 C31  C39  H38
CONECT      C39    3 C7   N38  O40
CONECT      O40    1 C39
CONECT      O41    2 C1   C9
CONECT      C42    3 C25  C26  C31
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H30    1 N30
CONECT      H38    1 N38
END   
HET    N53             78
HETNAM     N53 N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)pipera
HETNAM   2 N53 zin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl
HETNAM   3 N53 ]-3-phenoxy-benzamide
FORMUL      N53    C33 H36 N6 O3

RESIDUE   N5A     40
CONECT      N53    3 C52 H531 H532
CONECT      C52    4 N53  C51 H521 H522
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    N5A             40
HETSYN     N5A (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL
HETSYN   2 N5A )-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5A 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE
FORMUL      N5A    C12 H17 N7 O4

RESIDUE   N5B     30
CONECT      C1     3 C2   C3   N4
CONECT      C2     4 C1   C5   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      N4     2 C1   N8
CONECT      C5     4 C2   C6  H5C1 H5C2
CONECT      C6     4 C2   C5  H6C1 H6C2
CONECT      C7     3 C3   N8   N9
CONECT      N8     3 N4   C7   H8
CONECT      N9     3 C7   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    3 C10  C13  C14
CONECT      O12    1 C10
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C11  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  H17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H8     1 N8
CONECT      H9     1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    N5B             30
HETNAM     N5B N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
FORMUL      N5B    C13 H13 N3 O1

RESIDUE   N5C     47
CONECT      O4     1 N5
CONECT      N5     3 O4   O3   C5
CONECT      O3     1 N5
CONECT      C5     3 N5   C4   C6
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG  HO3G
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
xxCONECT     HO3G    1 O3G
END   
HET    N5C             47
HETNAM     N5C 5-nitrocytidine 5'-(tetrahydrogen triphosphate)
FORMUL      N5C    C9 H15 N4 O16 P3

RESIDUE   N5F     47
CONECT      OAM    2 PAT HOAM
CONECT      PAT    4 OAM  OAZ  OAU  OAS
CONECT      OAZ    2 PAT HOAZ
CONECT      OAU    1 PAT
CONECT      OAS    2 PAT  CAR
CONECT      CAR    4 OAS  CAQ  HAR HARA
CONECT      CAQ    3 CAR  CAY  CAP
CONECT      CAY    3 CAQ  NAX  HAY
CONECT      NAX    2 CAY  CAW
CONECT      CAW    3 NAX  CAV  CAO
CONECT      CAV    4 CAW  HAV HAVA HAVB
CONECT      CAO    3 CAW  OAN  CAP
CONECT      OAN    2 CAO HOAN
CONECT      CAP    3 CAQ  CAO  CAK
CONECT      CAK    4 CAP  N    HAK HAKA
CONECT      N      3 CAK  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      CB     4 CA   CAG  HB   HBA
CONECT      CAG    4 CB   CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    3 CAH  OAB  OAJ
CONECT      OAB    1 CAI
CONECT      OAJ    2 CAI HOAJ
xxCONECT     HOAM    1 OAM
xxCONECT     HOAZ    1 OAZ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT     HOAN    1 OAN
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOAJ    1 OAJ
END   
HET    N5F             47
HETNAM     N5F (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py
HETNAM   2 N5F ridin-4-yl}methyl)amino]hexanedioic acid
FORMUL      N5F    C14 H21 N2 O9 P1

RESIDUE   N5G     76
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     4 N1   NA2  N3   H2
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C4A  H4
CONECT      O4     2 C4   HO4
CONECT      C4A    4 C4   N5   C8A  H4A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    4 N1   C4A  N8   H8A
CONECT      C9     4 C6   N10  H9   H9A
CONECT      N10    3 C9   C14 HN10
CONECT      C11    4 C12  C16  C    H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N10  C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C11  C15  H16 H16A
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    1 CD
CONECT      OE1    2 CD  HOE1
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N5   O3   HP1  H38
CONECT      O3     2 CP1  P1
CONECT      P1     4 O3   O8   O9   O10
CONECT      O8     2 P1   H39
CONECT      O9     1 P1
CONECT      O10    2 P1   H40
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOE1    1 OE1
CONECT      HO2    1 O2
CONECT      HP1    1 CP1
CONECT      H38    1 CP1
xxCONECT      H39    1 O8
xxCONECT      H40    1 O10
END   
HET    N5G             76
HETNAM     N5G N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[
HETNAM   2 N5G (phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amin
HETNAM   3 N5G o]cyclohexyl}carbonyl)-L-glutamic acid
FORMUL      N5G    C20 H38 N7 O10 P1

RESIDUE   N5I     39
CONECT      O3P    2 P   HOP3
CONECT      OR2    1 NRO
CONECT      NRO    3 OR2  OR1  CZ3
CONECT      OR1    1 NRO
CONECT      CZ3    3 NRO  CE3  CH2
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CE3  CE2  CG
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  C1'
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  HG
CONECT      C1'    4 NE1  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O2P  O1P
CONECT      O2P    2 P   HOP2
CONECT      O1P    1 P
xxCONECT     HOP3    1 O3P
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HD1    1 CD1
CONECT      HG     1 CG
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
END   
HET    N5I             39
HETSYN     N5I 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE
HETNAM     N5I 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 N5I -5-NITRO-1H-INDOLE
FORMUL      N5I    C13 H15 N2 O8 P1

RESIDUE   N5M     37
CONECT      O4     1 N5
CONECT      N5     3 O4   O3   C5
CONECT      O3     1 N5
CONECT      C5     3 N5   C4   C6
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   HN4 HN4A
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    1 P
CONECT      OP1    2 P   HOP1
CONECT      OP3    2 P   HOP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    N5M             37
HETNAM     N5M 5-nitrocytidine 5'-(dihydrogen phosphate)
FORMUL      N5M    C9 H13 N4 O10 P1

RESIDUE   N5N     73
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     3 N1   C7   O8
CONECT      C4     4 N1   C9  H41C H42C
CONECT      C5     4 C2   C6  H51C H52C
CONECT      C6     4 C2   C5  H61C H62C
CONECT      C7     4 C3   N10  C11  H7
CONECT      O8     1 C3
CONECT      C9     3 C4   O12  O13
CONECT      N10    3 C7   S14  H10
CONECT      C11    4 C7   C15 H111 H112
CONECT      O12    2 C9   H12
CONECT      O13    1 C9
CONECT      S14    4 N10  C16  O17  O18
CONECT      C15    3 C11  N19  O20
CONECT      C16    3 S14  C21  C22
CONECT      O17    1 S14
CONECT      O18    1 S14
CONECT      N19    3 C15  C23  H19
CONECT      O20    1 C15
CONECT      C21    3 C16  C24  H21
CONECT      C22    3 C16  C25  H22
CONECT      C23    4 N19  C26 H231 H232
CONECT      C24    3 C21  C27  C28
CONECT      C25    3 C22  C27  H25
CONECT      C26    4 C23  C29  C30  H26
CONECT      C27    3 C24  C25  C31
CONECT      C28    3 C24  C32  H28
CONECT      C29    4 C26  N33 H291 H292
CONECT      C30    4 C26  C34 H301 H302
CONECT      C31    3 C27  C35  H31
CONECT      C32    3 C28  C35  H32
CONECT      N33    3 C29  C36  C37
CONECT      C34    4 C30  C36 H341 H342
CONECT      C35    3 C31  C32  H35
CONECT      C36    4 N33  C34 H361 H362
CONECT      C37    3 N33  N38  N39
CONECT      N38    3 C37 H381 H382
CONECT      N39    2 C37  H39
CONECT      H2     1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 O12
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 N38
CONECT     H382    1 N38
CONECT      H39    1 N39
END   
HET    N5N             73
HETSYN     N5N NAPSAGATRAN; Ro-46-6240
HETNAM     N5N 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyla
HETNAM   2 N5N mino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-
HETNAM   3 N5N butanoyl]-cyclopropyl-amino]ethanoic acid
FORMUL      N5N    C26 H34 N6 O6 S1

RESIDUE   N5O     39
CONECT      O53    2 C52 HO53
CONECT      C52    4 O53  C51 H521 H522
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HO53    1 O53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    N5O             39
HETSYN     N5O (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N
HETSYN   2 N5O -(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE
HETNAM     N5O 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE
FORMUL      N5O    C12 H16 N6 O5

RESIDUE   N5P     49
CONECT      OR2    1 NRO
CONECT      NRO    3 OR2  OR1  CZ3
CONECT      OR1    1 NRO
CONECT      CZ3    3 NRO  CE3  CH2
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CE3  CE2  CG
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  C1'
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  HG
CONECT      C1'    4 NE1  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O2G  O1G
CONECT      O3G    2 PG  HOG3
CONECT      O2G    2 PG  HOG2
CONECT      O1G    1 PG
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HD1    1 CD1
CONECT      HG     1 CG
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HOG3    1 O3G
xxCONECT     HOG2    1 O2G
END   
HET    N5P             49
HETSYN     N5P 5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-TRIPHOSPHATE
HETNAM     N5P 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)P
HETNAM   2 N5P HOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL
HETNAM   3 N5P }-5-NITRO-1H-INDOLE
FORMUL      N5P    C13 H17 N2 O14 P3

RESIDUE   N5T     42
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  C14
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C29
CONECT      C13    4 N12  C14  C17  H13
CONECT      C14    3 C10  C13  H14
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C29    3 N12  N30  O39
CONECT      N30    3 C29  C31  C35
CONECT      C31    4 N30 H311 H312 H313
CONECT      C35    4 N30 H351 H352 H353
CONECT      O39    1 C29
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    N5T             42
HETNAM     N5T (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-D
HETNAM   2 N5T IHYDRO-1H-PYRROLE-1-CARBOXAMIDE
FORMUL      N5T    C19 H18 F2 N2 O1

RESIDUE   N5Y     44
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CAX  HBA
CONECT      CAX    3 CBA  CAW  HAX
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAY  CAW  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CA0  CAA
CONECT      OAC    1 CA0
CONECT      CA0    3 NAG  OAC  CAT
CONECT      CAT    3 CA0  CAS  CAK
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAI  HAR
CONECT      CAI    3 CAR  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAA    4 NAG HAA1 HAA2 HAA3
CONECT      CAK    3 CAT  CAJ  HAK
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAS    1 CAS
END   
HET    N5Y             44
HETNAM     N5Y N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 N5Y in-5-yl)-N-methylbenzamide
FORMUL      N5Y    C19 H18 N4 O3

RESIDUE   N61     50
CONECT      O1     1 C9
CONECT      C9     3 O1   N3   N4
CONECT      N3     3 C9   C8   H1
CONECT      C8     3 N3   C7   N1
CONECT      C7     3 C8   C2   H2
CONECT      C2     3 C7   C3   N2
CONECT      C3     4 C2   C6   C5   C4
CONECT      C6     4 C3   H3   H4   H5
CONECT      C5     4 C3   H6   H7   H8
CONECT      C4     4 C3   H9   H10  H11
CONECT      N2     2 C2   N1
CONECT      N1     3 C8   N2   C1
CONECT      C1     4 N1   H12  H13  H14
CONECT      N4     3 C9   C10  H15
CONECT      C10    3 N4   C20  C11
CONECT      C20    3 C10  C19  H16
CONECT      C19    3 C20  C13  H17
CONECT      C13    3 C19  C12  O2
CONECT      C12    3 C13  C11  H18
CONECT      C11    3 C10  C12  H19
CONECT      O2     2 C13  C14
CONECT      C14    3 O2   C18  C15
CONECT      C18    3 C14  C17  H20
CONECT      C17    3 C18  N5   H21
CONECT      N5     2 C17  C16
CONECT      C16    3 N5   C15  H22
CONECT      C15    3 C14  C16  H23
CONECT      H1     1 N3
CONECT      H2     1 C7
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C6
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C4
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 N4
CONECT      H16    1 C20
CONECT      H17    1 C19
CONECT      H18    1 C12
CONECT      H19    1 C11
CONECT      H20    1 C18
CONECT      H21    1 C17
CONECT      H22    1 C16
CONECT      H23    1 C15
END   
HET    N61             50
HETNAM     N61 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin
HETNAM   2 N61 -4-yloxy)phenyl]urea
FORMUL      N61    C20 H23 N5 O2

RESIDUE   N68     28
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   O    H61  H62
CONECT      O      2 C6   P
CONECT      P      4 O    OP1  OP2  OP3
CONECT      OP1    2 P   HN21
CONECT      OP2    2 P   HN22
CONECT      OP3    1 P
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HN21    1 OP1
xxCONECT     HN22    1 OP2
END   
HET    N68             28
HETNAM     N68 6-aminohexyl dihydrogen phosphate
FORMUL      N68    C6 H16 N1 O4 P1

RESIDUE   N69     44
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N9   C5
CONECT      N9     3 C4   C8   H9
CONECT      C8     3 N9   C17  N7
CONECT      C17    4 C8   C19  C18  H17
CONECT      C19    4 C17 H191 H192 H193
CONECT      C18    4 C17 H181 H182 H183
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   C10
CONECT      C10    4 O6   C11 H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    N69             44
HETSYN     N69 INHIBITOR OF CDK2
HETNAM     N69 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
FORMUL      N69    C15 H23 N5 O1

RESIDUE   N6A     45
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAX    3 CAW  CBA  HAX
CONECT      CBA    3 CAX  CAZ  HBA
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAV    3 CAW  CAY  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  CAB  SAH
CONECT      CAB    4 NAG HAB1 HAB2 HAB3
CONECT      SAH    4 NAG  OAQ  OAC  CAI
CONECT      OAQ    1 SAH
CONECT      OAC    1 SAH
CONECT      CAI    3 SAH  CAJ  CAR
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAK  CAS  HAT
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAI  CAS  HAR
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
END   
HET    N6A             45
HETNAM     N6A N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimid
HETNAM   2 N6A in-5-yl)-N-methylbenzenesulfonamide
FORMUL      N6A    C18 H18 N4 O4 S1

RESIDUE   N6C     22
CONECT      O1     1 N1
CONECT      N1     3 O1   O2   C1
CONECT      O2     1 N1
CONECT      C1     4 N1   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    N6C             22
HETNAM     N6C 1-nitrohexane
FORMUL      N6C    C6 H13 N1 O2

RESIDUE   N6G     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    N6G             39
HETNAM     N6G ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDR
HETNAM   2 N6G OXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      N6G    C10 H15 N6 O7 P1

RESIDUE   N6M     18
CONECT      C6     3 C5   N6   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      C2     3 N1   N3   H2
CONECT      C8     3 N9   N7   H8
CONECT      C11    4 N6  H111 H112 H113
CONECT      N6     3 C6   C11  H6
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N9     3 C4   C8   H9
CONECT      N7     2 C5   C8
CONECT      H9     1 N9
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H2     1 C2
END   
HET    N6M             18
HETSYN     N6M N6-METHYL ADENINE
HETNAM     N6M N-METHYL-9H-PURIN-6-AMINE
FORMUL      N6M    C6 H7 N5

RESIDUE   N6R     53
CONECT      C5H    3 C5F  C5U  H5H
CONECT      C5F    3 C5H  C5E  H5F
CONECT      C5E    3 C5F  C5G  H5E
CONECT      C5G    3 C5E  C5I  H5G
CONECT      C5I    3 C5G  C5U  H5I
CONECT      C5U    3 C5H  C5I  C5M
CONECT      C5M    4 C5U  C5Y  H5M H5MA
CONECT      C5Y    4 C5M  C5A  N6   H5Y
CONECT      C5A    4 C5Y  H5A H5AA H5AB
CONECT      N6     3 C5Y  C6   HN6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1S
CONECT      C1S    4 N9   O4S  C2S  H1S
CONECT      O4S    2 C1S  C4S
CONECT      C4S    4 O4S  C5S  C3S  H4S
CONECT      C5S    4 C4S  O5S  H5S H5SA
CONECT      O5S    2 C5S  P5
CONECT      P5     4 O5S  O5D  O5B  O3S
CONECT      O5D    1 P5
CONECT      O5B    2 P5  HO5B
CONECT      O3S    2 P5   C3S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      C2S    4 C1S  C3S  O2S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      H5H    1 C5H
CONECT      H5F    1 C5F
CONECT      H5E    1 C5E
CONECT      H5G    1 C5G
CONECT      H5I    1 C5I
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT      H5Y    1 C5Y
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1S    1 C1S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
xxCONECT     HO5B    1 O5B
CONECT      H3S    1 C3S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
END   
HET    N6R             53
HETSYN     N6R (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]a
HETSYN   2 N6R mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio
HETSYN   3 N6R xaphosphinine-2,7-diol 2-oxide
HETNAM     N6R (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic 
HETNAM   2 N6R monophosphate
FORMUL      N6R    C19 H22 N5 O6 P1

RESIDUE   N6S     53
CONECT      C5H    3 C5F  C5U  H5H
CONECT      C5F    3 C5H  C5E  H5F
CONECT      C5E    3 C5F  C5G  H5E
CONECT      C5G    3 C5E  C5I  H5G
CONECT      C5I    3 C5G  C5U  H5I
CONECT      C5U    3 C5H  C5I  C5M
CONECT      C5M    4 C5U  C5Y  H5M H5MA
CONECT      C5Y    4 C5M  C5A  N6   H5Y
CONECT      C5A    4 C5Y  H5A H5AA H5AB
CONECT      N6     3 C5Y  C6   HN6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1S
CONECT      C1S    4 N9   O4S  C2S  H1S
CONECT      O4S    2 C1S  C4S
CONECT      C4S    4 O4S  C5S  C3S  H4S
CONECT      C5S    4 C4S  O5S  H5S H5SA
CONECT      O5S    2 C5S  P5
CONECT      P5     4 O5S  O5D  O5B  O3S
CONECT      O5D    2 P5  HO5D
CONECT      O5B    1 P5
CONECT      O3S    2 P5   C3S
CONECT      C3S    4 C4S  O3S  C2S  H3S
CONECT      C2S    4 C1S  C3S  O2S  H2S
CONECT      O2S    2 C2S HO2S
CONECT      H5H    1 C5H
CONECT      H5F    1 C5F
CONECT      H5E    1 C5E
CONECT      H5G    1 C5G
CONECT      H5I    1 C5I
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT      H5Y    1 C5Y
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1S    1 C1S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT     H5SA    1 C5S
xxCONECT     HO5D    1 O5D
CONECT      H3S    1 C3S
CONECT      H2S    1 C2S
CONECT     HO2S    1 O2S
END   
HET    N6S             53
HETSYN     N6S (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]a
HETSYN   2 N6S mino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dio
HETSYN   3 N6S xaphosphinine-2,7-diol 2-oxide
HETNAM     N6S (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic 
HETNAM   2 N6S monophosphate
FORMUL      N6S    C19 H22 N5 O6 P1

RESIDUE   N75     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   C28
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   C20
CONECT      C8     3 C7   O1   C9
CONECT      O1     2 C6   C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H3
CONECT      C11    3 C10  C12  H4
CONECT      C12    3 C11  C13  O2
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C9   C13  H6
CONECT      O2     2 C12  C15
CONECT      C15    4 O2   C16  H7   H8
CONECT      C16    3 C15  N1   O3
CONECT      N1     3 C16  C17  H9
CONECT      O3     1 C16
CONECT      C17    4 N1   C18  C19  H10
CONECT      C18    4 C17  C19  H11  H12
CONECT      C19    4 C17  C18  H13  H14
CONECT      C20    2 C7   C21
CONECT      C21    2 C20  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C23  C25  H16
CONECT      C25    3 C24  C26  H17
CONECT      C26    3 C25  CL   C27
CONECT      CL     1 C26
CONECT      C27    3 C22  C26  H18
CONECT      C28    3 C3   O4   O5
CONECT      O4     1 C28
CONECT      O5     2 C28  H19
CONECT      O6     2 C2   H20
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C10
CONECT      H4     1 C11
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 N1
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C27
CONECT      H19    1 O5
CONECT      H20    1 O6
END   
HET    N75             56
HETNAM     N75 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-
HETNAM   2 N75 2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic
HETNAM   3 N75  acid
FORMUL      N75    C28 H20 Cl1 N1 O6

RESIDUE   N76     50
CONECT      C2     3 N2   N1   N3
CONECT      C8     3 N7   N9   H8
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  S23
CONECT      N2     3 C2   C22 HN21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N2   C21  C17
CONECT      N26    3 S23 H261 H262
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C8   C5
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      S23    4 C20  N26  O24  O25
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT     HN21    1 N2
CONECT      H21    1 C21
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    N76             50
HETNAM     N76 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFO
HETNAM   2 N76 NAMIDE
FORMUL      N76    C18 H22 N6 O3 S1

RESIDUE   N79     50
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  B
CONECT      B      4 O3'  C12  O1   O2'
CONECT      C12    3 B    C16  C11
CONECT      C16    3 C12  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C12  C13  C10
CONECT      C10    4 C11  O1  H101 H102
CONECT      O1     2 B    C10
CONECT      O2'    2 B    C2'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   HC2
CONECT      O3P    2 P    H3P
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HC2    1 C2
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    N79             50
HETNAM     N79 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-
HETNAM   2 N79 3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidab
HETNAM   3 N79 icyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrog
HETNAM   4 N79 en phosphate
FORMUL      N79    C17 H18 B1 N5 O8 P1 1-

RESIDUE   N7F     64
CONECT      N1     3 C2   C4   C27
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C6
CONECT      C4     3 N1   C5   O26
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   N12
CONECT      N9     3 C5   C8   C19
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      N12    3 C8   C13  C17
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15  N18  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 N12  C16 H171 H172
CONECT      N18    3 C14 H181 H182
CONECT      C19    4 N9   C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    1 C4
CONECT      C27    4 N1   C32 H271 H272
CONECT      C28    3 C29  C33  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C34  H31
CONECT      C32    3 C27  C33  C37
CONECT      C33    3 C28  C32  C34
CONECT      C34    3 C31  C33  N35
CONECT      N35    2 C34  C36
CONECT      C36    3 N35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      H2     1 C2
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H37    1 C37
CONECT      H36    1 C36
END   
HET    N7F             64
HETNAM     N7F 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOL
HETNAM   2 N7F IN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-
HETNAM   3 N7F 7-CARBONITRILE
FORMUL      N7F    C29 H27 N7 O1

RESIDUE   N7I     25
CONECT      C1     3 C3   C7   H1
CONECT      O1     2 C10  HO1
CONECT      C2     4 O3   H2   H2A  H2B
CONECT      O2     2 C4   HO2
CONECT      C3     3 C1   C4   H3
CONECT      O3     2 C2   C5
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 O3   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 O1   C9   H10 H10A
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    N7I             25
HETSYN     N7I Coniferyl alcohol
HETNAM     N7I 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
FORMUL      N7I    C10 H12 O3

RESIDUE   N7O     43
CONECT      C10    3 C09  C11  H10
CONECT      C13    3 C12  C14  H13
CONECT      C20    3 C19  S21  H20
CONECT      C22    3 C28  S21  C23
CONECT      C24    3 C23  C25  H24
CONECT      C28    3 C22  C19  C27
CONECT      C01    4 P02  H01 H01A H01B
CONECT      P02    4 C01  O03  O04  C05
CONECT      O03    1 P02
CONECT      O04    2 P02  H15
CONECT      C05    4 P02  C06  C19  H05
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09 HN08
CONECT      C09    3 C10  N08  H09
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  F15  C16
CONECT      F15    1 C14
CONECT      C16    3 C14  F17  C18
CONECT      F17    1 C16
CONECT      C18    3 C11  C16  H18
CONECT      C19    3 C20  C28  C05
CONECT      S21    2 C20  C22
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24 CL26  C27
CONECT     CL26    1 C25
CONECT      C27    3 C28  C25  H27
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H05    1 C05
CONECT     HN08    1 N08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H27    1 C27
xxCONECT      H15    1 O04
END   
HET    N7O             43
HETNAM     N7O (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(
HETNAM   2 N7O 3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphos
HETNAM   3 N7O phinic acid
FORMUL      N7O    C19 H15 Cl1 F2 N1 O3 P1 S1

RESIDUE   N7P     22
CONECT      O10    2 C1   H10
CONECT      C1     3 O10  O11  C2
CONECT      O11    1 C1
CONECT      C2     4 C1   N6   C3   H2
CONECT      N6     3 C2   C7   C5
CONECT      C7     3 N6   O9   C8
CONECT      O9     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C2   C4   H31  H32
CONECT      H10    1 O10
CONECT      H2     1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    N7P             22
HETSYN     N7P N-ACETYLPROLINE
HETNAM     N7P 1-ACETYL-L-PROLINE
FORMUL      N7P    C7 H11 N1 O3

RESIDUE   N7R     67
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C42
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C42
CONECT      C7     4 C6   C9   C41  H7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N13  C33  H11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  O15  N16
CONECT      O15    1 C14
CONECT      N16    3 C14  C17  C21
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  N22  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N16  C20  H21 H21A
CONECT      N22    3 C19  C23  C32
CONECT      C23    3 N22  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C27 HN25
CONECT      C27    3 N25  N28  C32
CONECT      N28    2 C27  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 N22  C27  C31
CONECT      C33    3 C11  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C36  C41
CONECT      C36    4 N35  C37  H36 H36A
CONECT      C37    4 C36  F38  F39  F40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      F40    1 C37
CONECT      C41    4 C7   N35  H41 H41A
CONECT      C42    3 C2   C6   F43
CONECT      F43    1 C42
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN25    1 N25
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H41    1 C41
CONECT     H41A    1 C41
END   
HET    N7R             67
HETNAM     N7R N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-triflu
HETNAM   2 N7R oroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4
HETNAM   3 N7R ,5-b]pyridin-1-yl)piperidine-1-carboxamide
FORMUL      N7R    C26 H27 F5 N6 O3

RESIDUE   N85     45
CONECT      N1     3 C2   C1'  HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   N30
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  H9
CONECT      C1'    4 N1   C2'  O5'  H1'
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C16  H12
CONECT      C16    3 C8   C12  N30
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N30    3 C5   C16 HN30
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN30    1 N30
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    N85             45
HETNAM     N85 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyrano
HETNAM   2 N85 sylamine
FORMUL      N85    C16 H19 N3 O7

RESIDUE   N87     44
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   O5   C6   C12
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   C13
CONECT      C8     4 C7   O9   C10  H8
CONECT      O9     2 C8   HO9
CONECT      C10    4 C8   O11  C12  H10
CONECT      O11    2 C10 HO11
CONECT      C12    4 C4   C10  H12 H12A
CONECT      C13    3 C7   C14  C25
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  O26
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C15  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C13  C24  H25
CONECT      O26    1 C16
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    N87             44
HETNAM     N87 (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl
HETNAM   2 N87 ]cyclohex-2-ene-1-carboxylic acid
FORMUL      N87    C20 H18 O6

RESIDUE   N88     38
CONECT      C      3 C1   O1   O2
CONECT      C1     4 C    C2   C6   O30
CONECT      O1     2 C    HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C5   N14  O19
CONECT      N14    3 C13  C15 HN14
CONECT      C15    4 N14  C16  C17  C18
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O19    1 C13
CONECT      O30    2 C1  HO30
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     HO30    1 O30
END   
HET    N88             38
HETNAM     N88 (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycycl
HETNAM   2 N88 ohex-2-ene-1-carboxylic acid
FORMUL      N88    C12 H19 N1 O6

RESIDUE   N8C     28
CONECT      O1     1 N1
CONECT      N1     3 O1   O2   C1
CONECT      O2     1 N1
CONECT      C1     4 N1   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    N8C             28
HETNAM     N8C 1-nitrooctane
FORMUL      N8C    C8 H17 N1 O2

RESIDUE   N8E     62
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05 H041 H042
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    4 C06  C08 H071 H072
CONECT      C08    4 C07  O09 H081 H082
CONECT      O09    2 C08  C10
CONECT      C10    4 O09  C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
END   
HET    N8E             62
HETSYN     N8E N-OCTYLPENTAOXYETHYLENE; PENTAETHYLENE GLYCOL MONOOCTYL
HETSYN   2 N8E  ETHER; OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE
HETNAM     N8E 3,6,9,12,15-PENTAOXATRICOSAN-1-OL
FORMUL      N8E    C18 H38 O6

RESIDUE   N8M     42
CONECT      CG     4 N2   HG   HGA  HGB
CONECT      N2     3 CG   CE   C5'
CONECT      CE     4 N2   HE   HEA  HEB
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   C9
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
END   
HET    N8M             42
HETNAM     N8M 5'-deoxy-5'-(dimethylamino)-8-methyladenosine
FORMUL      N8M    C13 H20 N6 O3

RESIDUE   N8P     22
CONECT      C7     3 O9   C8   N
CONECT      O9     1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N      3 C7   CA   CD
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    N8P             22
HETNAM     N8P N-ACETYL-D-PROLINE
FORMUL      N8P    C7 H11 N1 O3

RESIDUE   N8T     79
CONECT      CBD    4 CBE  CBC HBD1 HBD2
CONECT      CBE    4 CBD  CAQ HBE1 HBE2
CONECT      CAQ    4 CBE  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    3 CAP  CBC  CAN
CONECT      CBC    3 CBD  CAO  NBB
CONECT      NBB    2 CBC  CBA
CONECT      CBA    3 NBB  CAZ  CAM
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAK  HAY
CONECT      CAK    3 CAY  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CBA  CAL  CAN
CONECT      CAN    3 CAO  CAM  NAA
CONECT      NAA    3 CAN  CAB  HAA
CONECT      CAB    4 NAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  SAJ HAI1 HAI2
CONECT      SAJ    2 CAI  CAU
CONECT      CAU    3 SAJ  CAV  CAT
CONECT      CAV    3 CAU  CAW  CBJ
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CBL HAX1 HAX2
CONECT      CBL    4 CAX  CBK HBL1 HBL2
CONECT      CBK    4 CBL  CBJ HBK1 HBK2
CONECT      CBJ    3 CAV  CBK  NBI
CONECT      NBI    2 CBJ  CBH
CONECT      CBH    3 NBI  CAT  CBG
CONECT      CAT    3 CAU  CBH  CAS
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CBF  HAR
CONECT      CBF    3 CAR  CBG  HBF
CONECT      CBG    3 CBH  CBF  HBG
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAA    1 NAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    N8T             79
HETSYN     N8T N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYD
HETSYN   2 N8T ROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
HETNAM     N8T N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4
HETNAM   2 N8T -TETRAHYDROACRIDIN-9-AMINE
FORMUL      N8T    C34 H41 N3 S1

RESIDUE   N9H     52
CONECT      C1     3 C2   C6   F41
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   F40
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   N1   C14
CONECT      N1     2 C10  N12
CONECT      N12    3 N1   C13  C29
CONECT      C13    4 N12  C14  C17  C7
CONECT      C14    4 C10  C13 H141 H142
CONECT      C17    3 C13  C19  C23
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      C29    3 N12  N30  O39
CONECT      N30    3 C29  C31 HN30
CONECT      C31    4 N30  C9  H311 H312
CONECT      O39    1 C29
CONECT      F40    1 C4
CONECT      F41    1 C1
CONECT      C7     4 C13  C8   H71  H72
CONECT      C8     4 C7   C11  H81  H82
CONECT      C9     4 C31  H91  H92  H93
CONECT      C11    4 C8   N2  H111 H112
CONECT      N2     3 C11 HN21 HN22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN30    1 N30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    N9H             52
HETNAM     N9H (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5
HETNAM   2 N9H -PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
FORMUL      N9H    C21 H24 F2 N4 O1

RESIDUE    NA      1
END   
HET    NA               1
HETNAM     NA  SODIUM ION
FORMUL      NA     Na1 1+

RESIDUE   NA0     77
CONECT      PN     4 O1N  O2N  O5D  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5D1 H5D2
CONECT      C4B    4 O4B  C3B  C5B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  HA
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O2A  O1A  O5B
CONECT      O2A    2 PA   H21
CONECT      O1A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D  HB
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D  HC
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HD
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  CAA
CONECT      O7N    1 C7N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O2X  O1X  O3X
CONECT      O2X    2 P2B  H2X
CONECT      O1X    1 P2B
CONECT      O3X    2 P2B  H3X
CONECT      CAA    4 C7N HAA1 HAA2 HAA3
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT      HA     1 O3B
CONECT      H2B    1 C2B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H1D    1 C1D
CONECT      HB     1 O3D
CONECT      H2D    1 C2D
CONECT      HC     1 O2D
CONECT      HD     1 C2N
CONECT      H6N    1 C6N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
xxCONECT      H2X    1 O2X
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
xxCONECT      H21    1 O2A
xxCONECT      H3X    1 O3X
END   
HET    NA0             77
HETSYN     NA0 [[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSP
HETSYN   2 NA0 HONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S
HETSYN   3 NA0 ,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY-
HETSYN   4 NA0 OXOLAN-2-YL]METHYL PHOSPHATE
HETNAM     NA0 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      NA0    C22 H29 N6 O17 P3

RESIDUE   NA1     33
CONECT      C1     4 C2   O1   O5  H1C1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N2     3 C2   C7   HA
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   C9
CONECT      C9     4 O6  H9C1 H9C2 H9C3
CONECT      O7     1 C7
CONECT     H1C1    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HA     1 N2
CONECT      HO1    1 O1
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    NA1             33
HETSYN     NA1 2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE
HETNAM     NA1 METHYL N-ACETYL ALLOSAMINE
FORMUL      NA1    C9 H17 N1 O6

RESIDUE   NA2      7
CONECT      NA     2 O1   O2
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
END   
HET    NA2              7
HETNAM     NA2 SODIUM ION, 2 WATER COORDINATED
FORMUL      NA2    H4 Na1 O2 1-

RESIDUE   NA3     26
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   BR1
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C6   H10
CONECT      C6     3 C7   C10  C5
CONECT      BR1    1 C8
CONECT      C5     3 C6   O4   N1
CONECT      O4     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     3 C3   O3   H4
CONECT      O3     1 C4
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO2    1 O2
END   
HET    NA3             26
HETNAM     NA3 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTA
HETNAM   2 NA3 NOIC ACID
FORMUL      NA3    C10 H9 Br1 N2 O4

RESIDUE   NA4     39
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C6   H10
CONECT      C6     3 C7   C10  C5
CONECT      C5     3 C6   O4   N1
CONECT      O4     1 C5
CONECT      N1     3 C5   C3   HN1
CONECT      C3     4 N1   C2   C4   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C4     3 C3   O3   H4
CONECT      O3     1 C4
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C15    3 C16  C14  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C8   C16  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  C17
CONECT      C17    3 C14  O5   O6
CONECT      O5     2 C17  HO5
CONECT      O6     1 C17
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO5    1 O5
END   
HET    NA4             39
HETNAM     NA4 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-
HETNAM   2 NA4 BENZOIC ACID
FORMUL      NA4    C17 H14 N2 O6

RESIDUE   NA5     16
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT      O4     3 NA  HO41 HO42
CONECT      O5     3 NA  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    NA5             16
HETNAM     NA5 SODIUM ION, 5 WATERS COORDINATED
FORMUL      NA5    H10 Na1 O5 4-

RESIDUE   NA6     19
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT      O4     3 NA  HO41 HO42
CONECT      O5     3 NA  HO51 HO52
CONECT      O6     3 NA  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    NA6             19
HETNAM     NA6 SODIUM ION, 6 WATERS COORDINATED
FORMUL      NA6    H12 Na1 O6 5-

RESIDUE   NA7     63
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    2 PA  HAO1
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5'1 H5'2
CONECT      C4B    4 C5B  O4B  C3B HC4'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B HC3'
CONECT      O3B    2 C3B HO3'
CONECT      C2B    4 C3B  O2B  C1B HC2'
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A HC1'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HC8
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  HC2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HNO2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51' H52'
CONECT      C4D    4 C5D  O4D  C3D HN4'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D HN3'
CONECT      O3D    2 C3D HN5'
CONECT      C2D    4 C3D  O2D  C1D HN6'
CONECT      O2D    2 C2D HN7'
CONECT      C1D    4 O4D  C2D H1'1 H1'2
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    2 P2B HOP1
CONECT      O2X    2 P2B HOP2
CONECT      O3X    1 P2B
xxCONECT     HAO1    1 O1A
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     HC4'    1 C4B
CONECT     HC3'    1 C3B
CONECT     HO3'    1 O3B
CONECT     HC2'    1 C2B
CONECT     HC1'    1 C1B
CONECT      HC8    1 C8A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HC2    1 C2A
xxCONECT     HNO2    1 O2N
CONECT     H51'    1 C5D
CONECT     H52'    1 C5D
CONECT     HN4'    1 C4D
CONECT     HN3'    1 C3D
CONECT     HN5'    1 O3D
CONECT     HN6'    1 C2D
CONECT     HN7'    1 O2D
CONECT     H1'1    1 C1D
CONECT     H1'2    1 C1D
xxCONECT     HOP1    1 O1X
xxCONECT     HOP2    1 O2X
END   
HET    NA7             63
HETNAM     NA7 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(P
HETNAM   2 NA7 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4
HETNAM   3 NA7 -DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOS
HETNAM   4 NA7 PHATE
FORMUL      NA7    C15 H24 N5 O16 P3

RESIDUE   NA8     30
CONECT      C11    3 O2   C10  OXT
CONECT      N      4 C10  HN1  HN2  HN3
CONECT      O2     1 C11
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C2   C10 H91C H92C
CONECT      C10    4 C11  N    C9   H10
CONECT      OXT    2 C11  HXT
CONECT      H10    1 C10
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NA8             30
HETNAM     NA8 (1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM
FORMUL      NA8    C13 H14 N1 O2 1+

RESIDUE   NA9     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   C8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N11  H71  H72
CONECT      C8     3 C2   N9   N10
CONECT      N9     3 C8  HN91 HN92
CONECT      N10    2 C8  HN10
CONECT      N11    3 C7   C12 HN11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  C15  N17  H13
CONECT      O14    1 C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 N17 H161 H162 H163
CONECT      N17    3 C13  C16  C18
CONECT      C18    3 N17  C19  O20
CONECT      C19    4 C18  N21  C26  H19
CONECT      O20    1 C18
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    4 C19  C27 H261 H262
CONECT      C27    4 C26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C27  C31 H321 H322
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HO24    1 O24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    NA9             66
HETSYN     NA9 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAM
HETSYN   2 NA9 INO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXO
HETSYN   3 NA9 PROPAN-2-YLAMINO)ACETIC ACID
HETNAM     NA9 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IM
HETNAM   2 NA9 INO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMI
HETNAM   3 NA9 DE
FORMUL      NA9    C22 H34 N6 O4

RESIDUE   NAA     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NAA             30
HETNAM     NAA N-ACETYL-D-ALLOSAMINE
FORMUL      NAA    C8 H15 N1 O6

RESIDUE   NAB     34
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    3 C2'  C8A  N1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C4A  O4'
CONECT      C4A    3 C4'  C5'  C8A
CONECT      C5'    3 C4A  C6'  H5'
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C8A  H8'
CONECT      C8A    3 C1'  C4A  C8'
CONECT      C      3 C2   O    OXT
CONECT      N1     2 C1   N1'
CONECT      N1'    2 C1'  N1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT      HXT    1 OXT
CONECT     HO4'    1 O4'
END   
HET    NAB             34
HETNAM     NAB 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
FORMUL      NAB    C17 H12 N2 O3

RESIDUE   NAC     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  C8N
CONECT      O7N    1 C7N
CONECT      C8N    4 C7N H81N H82N H83N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H81N    1 C8N
CONECT     H82N    1 C8N
CONECT     H83N    1 C8N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAC             72
HETNAM     NAC 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE
FORMUL      NAC    C22 H28 N6 O14 P2

RESIDUE   NAD     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAD             71
HETNAM     NAD NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAD    C21 H27 N7 O14 P2

RESIDUE   NAE     79
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C4P
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C4P    4 C4N  C3P H4P1 H4P2
CONECT      C3P    3 C4P  OP   C2P
CONECT      OP     1 C3P
CONECT      C2P    4 C3P H2P1 H2P2 H2P3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     H4P1    1 C4P
CONECT     H4P2    1 C4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
END   
HET    NAE             79
HETNAM     NAE NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
FORMUL      NAE    C24 H31 N7 O15 P2

RESIDUE   NAF     32
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C1'
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C3   O1'  O2'  C2'
CONECT      O1'    2 C1'  HO1
CONECT      O2'    2 C1'  HO2
CONECT      C2'    4 C1'  F1'  F2'  F3'
CONECT      F1'    1 C2'
CONECT      F2'    1 C2'
CONECT      F3'    1 C2'
CONECT      N1     4 C1   CM1  CM2  CM3
CONECT      CM1    4 N1  HM11 HM12 HM13
CONECT      CM2    4 N1  HM21 HM22 HM23
CONECT      CM3    4 N1  HM31 HM32 HM33
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1'
CONECT      HO2    1 O2'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    NAF             32
HETNAM     NAF M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROX
HETNAM   2 NAF YETHYLBENZENE
FORMUL      NAF    C11 H15 F3 N1 O2 1+

RESIDUE   NAG     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NAG             30
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE
FORMUL      NAG    C8 H15 N1 O6

RESIDUE   NAH     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAH             71
HETNAM     NAH NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NAH    C21 H27 N7 O14 P2

RESIDUE   NAI     73
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    2 PN  HO1N
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N  H4N H42N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HO1N    1 O1N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT     H42N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAI             73
HETSYN     NAI NADH
HETNAM     NAI 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      NAI    C21 H29 N7 O14 P2

RESIDUE   NAJ     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    3 C6A  C2A  H1A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H1A    1 N1A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NAJ             71
HETNAM     NAJ NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
FORMUL      NAJ    C21 H27 N7 O14 P2

RESIDUE   NAK     11
CONECT      OAC    1 CAF
CONECT      CAF    3 OAC  OAD  CAG
CONECT      OAD    1 CAF
CONECT      CAG    3 CAF  CAE  NAB
CONECT      CAE    4 CAG HAE1 HAE2 HAE3
CONECT      NAB    3 CAG HAB1 HAB2
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    NAK             11
HETSYN     NAK 2-IMINIOPROPANOATE
HETNAM     NAK AMINO-ACRYLATE
FORMUL      NAK    C3 H5 N1 O2

RESIDUE   NAL     29
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C9     4 C2   CA   H91  H92
CONECT      CA     4 C9   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    NAL             29
HETNAM     NAL BETA-(2-NAPHTHYL)-ALANINE
FORMUL      NAL    C13 H13 N1 O2

RESIDUE   NAM     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      NXT    3 C   HNX1 HNX2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      CE2    3 CZ1  CH1  CD2
CONECT      CH1    3 CE2  CP   HH1
CONECT      CP     3 CH1  CH2  HP
CONECT      CH2    3 CP   CZ2  HH2
CONECT      CZ2    3 CH2  CD2  HZ2
CONECT      CD2    3 CG   CE2  CZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HNX1    1 NXT
CONECT     HNX2    1 NXT
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ1    1 CZ1
CONECT      HH1    1 CH1
CONECT      HP     1 CP
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
END   
HET    NAM             30
HETNAM     NAM NAM NAPTHYLAMINOALANINE
FORMUL      NAM    C13 H14 N2 O1

RESIDUE   NAN     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    NAN             40
HETNAM     NAN 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID
FORMUL      NAN    C11 H19 N1 O9

RESIDUE   NAO      4
CONECT      NA     1 O1
CONECT      O1     3 NA  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    NAO              4
HETNAM     NAO SODIUM ION, 1 WATER COORDINATED
FORMUL      NAO    H2 Na1 O1

RESIDUE   NAP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NAP             76
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      NAP    C21 H28 N7 O17 P3

RESIDUE   NAQ     85
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C4P
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5P    4 C4P H5P1 H5P2 H5P3
CONECT      C4P    4 C4N  C5P  C3P  H4P
CONECT      C3P    3 C4P  OP   C2P
CONECT      OP     1 C3P
CONECT      C2P    4 C3P  C1P H2P1 H2P2
CONECT      C1P    4 C2P H1P1 H1P2 H1P3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     H5P1    1 C5P
CONECT     H5P2    1 C5P
CONECT     H5P3    1 C5P
CONECT      H4P    1 C4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     H1P3    1 C1P
END   
HET    NAQ             85
HETNAM     NAQ NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT
FORMUL      NAQ    C26 H35 N7 O15 P2

RESIDUE   NAR     32
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   O5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O1
CONECT      C7     3 C5   C8   O2
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   O1   C10  H9
CONECT      O1     2 C6   C9
CONECT      O2     1 C7
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C10  C14 H151
CONECT      O3     2 C13  HO3
CONECT      O4     2 C2   H41
CONECT      O5     2 C4   H51
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT      HO3    1 O3
CONECT      H41    1 O4
CONECT      H51    1 O5
END   
HET    NAR             32
HETNAM     NAR NARINGENIN
FORMUL      NAR    C15 H12 O5

RESIDUE   NAS     22
CONECT      S      4 O1S  O2S  O3S  C2
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      C1     3 C2   C9   H1
CONECT      C2     3 S    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT     HOS3    1 O3S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NAS             22
HETNAM     NAS 2-NAPHTHALENESULFONIC ACID
FORMUL      NAS    C10 H8 O3 S1

RESIDUE   NAT     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C2   N8   C12  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   N10  S20
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  C12  C18
CONECT      C12    3 C7   C11  C14
CONECT      O13    2 C4  HO13
CONECT      C14    3 C12  O15  O19
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C11 H181 H182 H183
CONECT      O19    1 C14
CONECT      S20    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT     HO13    1 O13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NAT             36
HETSYN     NAT MONASTROL
HETNAM     NAT ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TET
HETNAM   2 NAT RAHYDROPYRIMIDINE-5-CARBOXYLATE
FORMUL      NAT    C14 H16 N2 O3 S1

RESIDUE   NAU     42
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HO1B
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O4A  O4B
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT      O4A    2 C4  HO4A
CONECT      O4B    2 C4  HO4B
CONECT     HO1B    1 O1B
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
CONECT     HO4A    1 O4A
CONECT     HO4B    1 O4B
END   
HET    NAU             42
HETNAM     NAU 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACI
HETNAM   2 NAU D
FORMUL      NAU    C11 H21 N1 O9

RESIDUE   NAV     39
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     3 C3   C5   O4
CONECT      C5     4 C4   N2   C6   HC5
CONECT      N2     3 C5   C10  HN2
CONECT      C10    3 N2   C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT      O4     1 C4
CONECT     HO1A    1 O1A
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC5    1 C5
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    NAV             39
HETNAM     NAV 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC 
HETNAM   2 NAV ACID
FORMUL      NAV    C11 H19 N1 O8

RESIDUE   NAW     10
CONECT      NA     3 O1   O2   O3
CONECT      O1     3 NA  HO11 HO12
CONECT      O2     3 NA  HO21 HO22
CONECT      O3     3 NA  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    NAW             10
HETNAM     NAW SODIUM ION, 3 WATERS COORDINATED
FORMUL      NAW    H6 Na1 O3 2-

RESIDUE   NAX     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HNO2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H5'1 H5'2
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N H41N H42N
CONECT      C5N    4 C4N  C6N H51N H52N
CONECT      C6N    4 N1N  C5N  O6N  H6N
CONECT      O6N    2 C6N HO6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HNO2    1 O2N
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT     H41N    1 C4N
CONECT     H42N    1 C4N
CONECT     H51N    1 C5N
CONECT     H52N    1 C5N
CONECT      H6N    1 C6N
CONECT     HO6N    1 O6N
END   
HET    NAX             76
HETNAM     NAX BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DI
HETNAM   2 NAX NUCLEOTIDE
FORMUL      NAX    C21 H31 N7 O15 P2

RESIDUE   NAY     39
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1  HO1A
CONECT      O1B    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N    C6   HC5
CONECT      N      3 C5   C10  HN
CONECT      C10    3 N    C11  O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      O10    1 C10
CONECT      O6     2 C6   HO6
CONECT      C6     4 C5   O6   C7   HC6
CONECT      C7     4 C6   O7   C8   HC7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9  HC91 HC92
CONECT      O9     2 C9   HO9
CONECT     HO1A    1 O1A
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HN     1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO6    1 O6
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HO7    1 O7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HO9    1 O9
END   
HET    NAY             39
HETNAM     NAY 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC 
HETNAM   2 NAY ACID
FORMUL      NAY    C11 H19 N1 O8

RESIDUE   NAZ     59
CONECT      C1     4 N23  C32  H36  H37
CONECT      O2     1 C22
CONECT      C3     4 N4   C21  H38  H39
CONECT      N4     3 C3   C5   H40
CONECT      C5     4 N4   C6   H41  H42
CONECT      C6     4 C5   C7   H43  H44
CONECT      C7     3 C6   N18  O20
CONECT      C8     3 C9   N10  N18
CONECT      C9     3 C8   C11  H45
CONECT      N10    2 C8   C12
CONECT      C11    3 C9   C13  H46
CONECT      C12    3 N10  C13  N17
CONECT      C13    3 C11  C12  C15
CONECT      C14    3 C15  C16  H47
CONECT      C15    3 C13  C14  H48
CONECT      C16    3 C14  N17  C19
CONECT      N17    2 C12  C16
CONECT      N18    3 C7   C8   H49
CONECT      C19    4 C16  H50  H51  H52
CONECT      O20    1 C7
CONECT      C21    4 C3   C22  H53  H54
CONECT      C22    3 O2   C21  N23
CONECT      N23    3 C1   C22  H55
CONECT      C24    3 C25  N26  O34
CONECT      C25    3 C24  C27  H56
CONECT      N26    3 C24  C28  H35
CONECT      C27    3 C25  C29  H57
CONECT      C28    3 N26  C29  N33
CONECT      C29    3 C27  C28  C31
CONECT      C30    3 C31  C32  H58
CONECT      C31    3 C29  C30  H59
CONECT      C32    3 C1   C30  N33
CONECT      N33    2 C28  C32
CONECT      O34    1 C24
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 C3
CONECT      H39    1 C3
CONECT      H40    1 N4
CONECT      H41    1 C5
CONECT      H42    1 C5
CONECT      H43    1 C6
CONECT      H44    1 C6
CONECT      H45    1 C9
CONECT      H46    1 C11
CONECT      H47    1 C14
CONECT      H48    1 C15
CONECT      H49    1 N18
CONECT      H50    1 C19
CONECT      H51    1 C19
CONECT      H52    1 C19
CONECT      H53    1 C21
CONECT      H54    1 C21
CONECT      H55    1 N23
CONECT      H56    1 C25
CONECT      H35    1 N26
CONECT      H57    1 C27
CONECT      H58    1 C30
CONECT      H59    1 C31
END   
HET    NAZ             59
HETSYN     NAZ NAPHTYRIDINE-AZAQUINOLONE
HETNAM     NAZ N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPR
HETNAM   2 NAZ OPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)ME
HETNAM   3 NAZ THYL]-BETA-ALANINAMIDE
FORMUL      NAZ    C24 H25 N7 O3

RESIDUE   NB1     33
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   S1
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      CM     4 C9  HMC1 HMC2 HMC3
CONECT      N2     2 C2   C7
CONECT      O3     2 C3   HA
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      S1     2 C1   C7
CONECT      C9     4 C8   CM  H9C1 H9C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O3
CONECT      H5     1 C5
CONECT      HB     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    NB1             33
HETNAM     NB1 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-
HETNAM   2 NB1 TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
FORMUL      NB1    C10 H17 N1 O4 S1

RESIDUE   NB8     52
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    1 P
CONECT      O3P    2 P    C
CONECT      C      3 O3P  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG   OAJ  HD2
CONECT      OAJ    2 ND2  HAJ
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HC
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  H61N H62N
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT      H2P    1 O2P
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD2    1 ND2
CONECT      HAJ    1 OAJ
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H2'    1 C2'
CONECT      HC     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    NB8             52
HETNAM     NB8 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl
HETNAM   2 NB8 ]oxy}(hydroxy)phosphoryl]adenosine
FORMUL      NB8    C14 H20 N7 O10 P1

RESIDUE   NBA     40
CONECT      O4     2 C4   HO4
CONECT      C4     4 O4   C5   O4L  HC4
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   N7  HC61 HC62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16 HN51
CONECT      C16    4 N15 H161 H162 H163
CONECT      O4L    2 C4  HOL4
CONECT      HO4    1 O4
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HN7    1 N7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN51    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     HOL4    1 O4L
END   
HET    NBA             40
HETNAM     NBA 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPAN
HETNAM   2 NBA E-1,1-DIOL
FORMUL      NBA    C10 H25 N3 O2

RESIDUE   NBB     29
CONECT      O1S    1 S
CONECT      S      4 O1S  O2S  N10  C4
CONECT      O2S    1 S
CONECT      N10    3 S    C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C4     3 S    C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    NBB             29
HETNAM     NBB N-BUTYL-BENZENESULFONAMIDE
FORMUL      NBB    C10 H15 N1 O2 S1

RESIDUE   NBC     97
CONECT      P31    4 O33  O34  O23  O32
CONECT      O33    2 P31  H28
CONECT      O34    1 P31
CONECT      O23    2 P31  C19
CONECT      C19    4 O23  C18  H29  H30
CONECT      C18    4 C19  O22  C17  H36
CONECT      O22    2 C18  C15
CONECT      C15    4 O22  N9   C16  H37
CONECT      N9     3 C15  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H39
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H40  H41
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H38
CONECT      C16    4 C15  O20  C17  H34
CONECT      O20    2 C16  H35
CONECT      C17    4 C18  C16  O21  H31
CONECT      O21    2 C17  P39
CONECT      P39    4 O21  O40  O41  O42
CONECT      O40    1 P39
CONECT      O41    2 P39  H33
CONECT      O42    2 P39  H32
CONECT      O32    2 P31  P35
CONECT      P35    4 O32  O36  O37  O38
CONECT      O36    1 P35
CONECT      O37    2 P35  H27
CONECT      O38    2 P35  C46
CONECT      C46    4 O38  C45  H25  H26
CONECT      C45    4 C46  C53  C57  C44
CONECT      C53    4 C45  H22  H23  H24
CONECT      C57    4 C45  H19  H20  H21
CONECT      C44    4 C45  O52  C43  H18
CONECT      O52    2 C44  H17
CONECT      C43    3 C44  O51  N68
CONECT      O51    1 C43
CONECT      N68    3 C43  C62  H16
CONECT      C62    4 N68  C61  H14  H15
CONECT      C61    4 C62  C69  H12  H13
CONECT      C69    3 C61  O72  N71
CONECT      O72    1 C69
CONECT      N71    3 C69  C74  H11
CONECT      C74    4 N71  C73  H91  H10
CONECT      C73    4 C74  S81  H71  H81
CONECT      S81    2 C73  C1'
CONECT      C1'    3 S81  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  C3'  H51  H61
CONECT      C3'    4 C2'  C4' H31A H41A
CONECT      C4'    4 C3'  N5' H11A H21A
CONECT      N5'    3 C4'  O2'  O3'
CONECT      O2'    1 N5'
CONECT      O3'    1 N5'
xxCONECT      H28    1 O33
CONECT      H29    1 C19
CONECT      H30    1 C19
CONECT      H36    1 C18
CONECT      H37    1 C15
CONECT      H39    1 C2
CONECT      H40    1 N6
CONECT      H41    1 N6
CONECT      H38    1 C8
CONECT      H34    1 C16
CONECT      H35    1 O20
CONECT      H31    1 C17
xxCONECT      H33    1 O41
xxCONECT      H32    1 O42
xxCONECT      H27    1 O37
CONECT      H25    1 C46
CONECT      H26    1 C46
CONECT      H22    1 C53
CONECT      H23    1 C53
CONECT      H24    1 C53
CONECT      H19    1 C57
CONECT      H20    1 C57
CONECT      H21    1 C57
CONECT      H18    1 C44
CONECT      H17    1 O52
CONECT      H16    1 N68
CONECT      H14    1 C62
CONECT      H15    1 C62
CONECT      H12    1 C61
CONECT      H13    1 C61
CONECT      H11    1 N71
CONECT      H91    1 C74
CONECT      H10    1 C74
CONECT      H71    1 C73
CONECT      H81    1 C73
CONECT      H51    1 C2'
CONECT      H61    1 C2'
CONECT     H31A    1 C3'
CONECT     H41A    1 C3'
CONECT     H11A    1 C4'
CONECT     H21A    1 C4'
END   
HET    NBC             97
HETNAM     NBC S-4-NITROBUTYRYL-COA
FORMUL      NBC    C25 H41 N8 O19 P3 S1

RESIDUE   NBD     84
CONECT      PA     4 O11  O12  O5B  O3
CONECT      O11    1 PA
CONECT      O12    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  CB1  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O13  O14  O5D
CONECT      O13    1 PN
CONECT      O14    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      CB1    4 N6A  CB2 HB11 HB12
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB7    3 CB2  CB6  HB7
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB6    3 CB7  CB5  HB6
CONECT      CB5    3 CB4  CB6  HB5
xxCONECT     HOA2    1 O12
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB3
CONECT      HB7    1 CB7
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
END   
HET    NBD             84
HETNAM     NBD N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      NBD    C28 H33 N7 O14 P2

RESIDUE   NBE     13
CONECT      C1     3 N    C2   C6
CONECT      N      2 C1   O
CONECT      O      1 N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NBE             13
HETNAM     NBE NITROSOBENZENE
FORMUL      NBE    C6 H5 N1 O1

RESIDUE   NBF     36
CONECT      C25    4 C24 H251 H252 H253
CONECT      C24    4 C25  O23 H241 H242
CONECT      O23    2 C24  C15
CONECT      C15    3 O23  C13  C21
CONECT      C13    3 C15  C11  C14
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C7   H10
CONECT      C7     4 N10  B    H71  H72
CONECT      B      3 C7   O1   O2
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      C14    3 C13  C16  C17
CONECT      C16    3 C14  C18  C19
CONECT      C18    3 C16  C20  H18
CONECT      C20    3 C18  C22  H20
CONECT      C22    3 C20  C17  H22
CONECT      C17    3 C14  C22  H17
CONECT      C19    3 C16  C21  H19
CONECT      C21    3 C15  C19  H21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H10    1 N10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    NBF             36
HETNAM     NBF [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
FORMUL      NBF    C14 H16 B1 N1 O4

RESIDUE   NBG     30
CONECT      C1     4 C2   N1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N1   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N1     3 C1   C7   HN1
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NBG             30
HETNAM     NBG 1-N-ACETYL-BETA-D-GLUCOSAMINE
FORMUL      NBG    C8 H15 N1 O6

RESIDUE   NBH     65
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    4 C02  N04  H6   H7
CONECT      N04    3 C03  C05  C12
CONECT      C05    4 N04  C06  H9   H10
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H11
CONECT      C08    3 C07  C09  H12
CONECT      C09    3 C08  C10  H13
CONECT      C10    3 C09  C11  H14
CONECT      C11    3 C06  C10  H15
CONECT      C12    4 N04  C13  H16  H17
CONECT      C13    3 C12  C14  C33
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  N17  C32
CONECT      N17    3 C16  C18  H20
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  H21  H22
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H23
CONECT      C23    3 C22  C24  H24
CONECT      C24    3 C23  C25  S27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      S27    4 C24  O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    4 S27  C31  H27  H28
CONECT      C31    4 C30  H29  H30  H31
CONECT      C32    3 C16  C33  H32
CONECT      C33    3 C13  C32  H33
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C03
CONECT      H7     1 C03
CONECT      H9     1 C05
CONECT      H10    1 C05
CONECT      H11    1 C07
CONECT      H12    1 C08
CONECT      H13    1 C09
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 N17
CONECT      H21    1 C20
CONECT      H22    1 C20
CONECT      H23    1 C22
CONECT      H24    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C30
CONECT      H28    1 C30
CONECT      H29    1 C31
CONECT      H30    1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    NBH             65
HETNAM     NBH N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsu
HETNAM   2 NBH lfonyl)phenyl]acetamide
FORMUL      NBH    C27 H32 N2 O3 S1

RESIDUE   NBI     28
CONECT      C1     3 C2   N2   C6
CONECT      N1     3 C7   C8   HN1
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   C7
CONECT      N2     3 C1   O2   O3
CONECT      O2     1 N2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   O1   C2
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    NBI             28
HETNAM     NBI 2-nitro-N-phenylbenzamide
FORMUL      NBI    C13 H10 N2 O3

RESIDUE   NBL     52
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   N6   C17  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C5   O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C24  C25
CONECT      C24    4 C20  N23 H241 H242
CONECT      C25    2 N23  N26
CONECT      N26    1 C25
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 N19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    NBL             52
HETNAM     NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-Y
HETNAM   2 NBL L]-L-LEUCINAMIDE
FORMUL      NBL    C19 H26 N4 O3

RESIDUE   NBN     15
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NBN             15
HETNAM     NBN N-BUTYL ISOCYANIDE
FORMUL      NBN    C5 H9 N1

RESIDUE   NBO     33
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     1 C2
CONECT      C2     3 C1   O1   C3
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C1'  H4   H4A
CONECT     C10'    3 C1'  C9' H10'
CONECT      C1'    3 C4  C10'  C2'
CONECT     C11'    4 O2' H11' H11A H11B
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O2'    2C11'  C6'
CONECT      C3'    3 C2'  C4'  C8'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 O2'  C5'  C7'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C3'  C7'  C9'
CONECT      C9'    3C10'  C8'  H9'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     H10'    1C10'
CONECT     H11'    1C11'
CONECT     H11A    1C11'
CONECT     H11B    1C11'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H7'    1 C7'
CONECT      H9'    1 C9'
END   
HET    NBO             33
HETSYN     NBO 4-(6-methoxynaphthalen-2-yl)butan-2-one
HETNAM     NBO nabumetone
FORMUL      NBO    C15 H16 O2

RESIDUE   NBP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  BR8  N7A
CONECT      BR8    1 C8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NBP             76
HETNAM     NBP NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      NBP    C21 H27 Br1 N7 O17 P3

RESIDUE   NBQ     53
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CQ1  HB2  HB3
CONECT      CQ1    3 CB   CQ2  CQ6
CONECT      CQ2    3 CQ1  OQ2  CQ3
CONECT      OQ2    2 CQ2  HQ2
CONECT      CQ3    3 CQ2  CQ4  HQ3
CONECT      CQ4    3 CQ3  OQ4  CQ5
CONECT      OQ4    2 CQ4  HQ4
CONECT      CQ5    3 CQ4  CQ6  NQ5
CONECT      CQ6    3 CQ1  CQ5  HQ6
CONECT      NQ5    3 CQ5  CAD  HQ5
CONECT      CAD    3 NQ5  CAC  CAE
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  OAA  HAB
CONECT      OAA    1 CAB
CONECT      CAE    4 CAD  OAF HAE1 HAE2
CONECT      OAF    2 CAE  CAG
CONECT      CAG    3 OAF  CAP  CAH
CONECT      CAP    3 CAG  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  CAI
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAI    3 CAN  CAH  CAJ
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAM  CAK  HAL
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HQ2    1 OQ2
CONECT      HQ3    1 CQ3
CONECT      HQ4    1 OQ4
CONECT      HQ6    1 CQ6
CONECT      HQ5    1 NQ5
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HO     1 OXT
END   
HET    NBQ             53
HETNAM     NBQ 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENY
HETNAM   2 NBQ L}AMINO)TYROSINE
FORMUL      NBQ    C23 H22 N2 O6

RESIDUE   NBS     55
CONECT      PB     4 O4P  O5P  O6P  O3P
CONECT      O4P    2 PB  HOP4
CONECT      O5P    2 PB  HOP5
CONECT      O6P    1 PB
CONECT      PA     4 O1P  O2P  O3P  O5'
CONECT      O1P    2 PA  HOP1
CONECT      O2P    1 PA
CONECT      O3P    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   CB1  H6
CONECT      CB1    4 N6   CB2 HB11 HB12
CONECT      CB2    3 CB1  CB3  CB7
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB7  HB6
CONECT      CB7    3 CB2  CB6  HB7
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP4    1 O4P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP1    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H6     1 N6
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB7    1 CB7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    NBS             55
HETNAM     NBS N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
FORMUL      NBS    C17 H21 N5 O10 P2

RESIDUE   NBT     16
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3   NCG  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      O15    1 NCG
CONECT      O16    1 NCG
CONECT      NCG    3 C2   O15  O16
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    NBT             16
HETNAM     NBT (2S)-2-NITROBUTANE
FORMUL      NBT    C4 H9 N1 O2

RESIDUE   NBU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NBU             14
HETNAM     NBU N-BUTANE
FORMUL      NBU    C4 H10

RESIDUE   NBV     36
CONECT      O9     2 C12  H9
CONECT      C12    4 O9   C11 H121 H122
CONECT      C11    4 C12  C10  N1   H11
CONECT      C10    4 C11  O1   C9   H10
CONECT      O1     2 C10  H1
CONECT      C9     4 C10  O8   C8   HA
CONECT      O8     2 C9   H8
CONECT      C8     4 C9   O7   C7   HB
CONECT      O7     2 C8   H7
CONECT      N1     3 C11  C7   C13
CONECT      C7     4 C8   N1  H7C1 H7C2
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H9     1 O9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H1     1 O1
CONECT      HA     1 C9
CONECT      H8     1 O8
CONECT      HB     1 C8
CONECT      H7     1 O7
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    NBV             36
HETNAM     NBV (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5
HETNAM   2 NBV -TRIOL
FORMUL      NBV    C10 H21 N1 O4

RESIDUE   NBX     43
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N3     3 C12  HN3 HN3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
END   
HET    NBX             43
HETNAM     NBX N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucopyra
HETNAM   2 NBX nosylamine
FORMUL      NBX    C14 H19 N3 O7

RESIDUE   NBY     43
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   C2   N1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   O6   H16  H26
CONECT      O6     2 C6   HO6
CONECT      N1     3 C1   C7   HN1
CONECT      C7     3 N1   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N3     3 C12  O9   O10
CONECT      O9     1 N3
CONECT      O10    1 N3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      HO6    1 O6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    NBY             43
HETNAM     NBY N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucopyra
HETNAM   2 NBY nosylamine
FORMUL      NBY    C14 H17 N3 O9

RESIDUE   NBZ     14
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    NBZ             14
HETNAM     NBZ NITROBENZENE
FORMUL      NBZ    C6 H5 N1 O2

RESIDUE    NC      7
CONECT      N      3 C1   HN   HN1
CONECT      C1     4 N    H11  H12  H13
CONECT      HN     1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN1    1 N
END   
HET    NC               7
HETNAM     NC  METHYLAMINE GROUP
FORMUL      NC     C1 H5 N1

RESIDUE   NC1     63
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   N3   C9   H9
CONECT      N3     3 C2   C4   H8
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 C4   C6   C22
CONECT      C6     4 S1   C5   H6   H7
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   C7   N10  H10
CONECT      N10    3 C9   C11  H11
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  H12  H13
CONECT      C14    3 C13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C14  C17  H16
CONECT      C19    3 C4   O20  O21
CONECT      O20    1 C19
CONECT      O21    1 C19
CONECT      C22    3 C5   C23  H5
CONECT      C23    3 C22  C24  H4
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  N30
CONECT      C26    3 C25  C27  H1
CONECT      C27    3 C26  C28  N33
CONECT      C28    3 C27  C29 HC28
CONECT      C29    3 C24  C28  H3
CONECT      N30    3 C25  O31  O32
CONECT      O31    1 N30
CONECT      O32    1 N30
CONECT      N33    3 C27  O34  O35
CONECT      O34    1 N33
CONECT      O35    1 N33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H19
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H9     1 C2
CONECT      H8     1 N3
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H10    1 C9
CONECT      H11    1 N10
CONECT      H12    1 C13
CONECT      H13    1 C13
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C18
CONECT      H5     1 C22
CONECT      H4     1 C23
CONECT      H1     1 C26
CONECT     HC28    1 C28
CONECT      H3     1 C29
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H19    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    NC1             63
HETNAM     NC1 NITROCEFIN ACYL-SERINE
FORMUL      NC1    C24 H21 N5 O11 S2 2-

RESIDUE   NC2     65
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   N3   C9   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 C4   C6   C22
CONECT      C6     4 S1   C5  H6C1 H6C2
CONECT      C7     3 O8   C9   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   C7   N10  H9
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  S15  C18
CONECT      S15    2 C14  C16
CONECT      C16    3 S15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 C4   O20  O21
CONECT      O1     1 C
CONECT      O20    2 C19  H20
CONECT      O21    1 C19
CONECT      C22    3 C5   C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  N30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  N33
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C25  O31  O32
CONECT      O31    1 N30
CONECT      O32    1 N30
CONECT      N33    3 C27  O34  O35
CONECT      O34    1 N33
CONECT      O35    1 N33
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 C7   CB
CONECT      O      2 C    H
CONECT      C      3 O1   CA   O
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 O20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H      1 O
END   
HET    NC2             65
HETNAM     NC2 NITROCEFIN ACYL-SERINE
FORMUL      NC2    C24 H23 N5 O11 S2

RESIDUE   NC3     30
CONECT      C1     4 N2   C10  C14  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O8
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     3 C5   O7   O9
CONECT      O7     2 C6   HO7
CONECT      O8     1 C3
CONECT      O9     1 C6
CONECT      C10    4 C1   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C1   C13 H141 H142
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO7    1 O7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NC3             30
HETSYN     NC3 4-(3-CYCLOHEXYLURIEDO)-ETHANOIC ACID
HETNAM     NC3 N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE
FORMUL      NC3    C9 H16 N2 O3

RESIDUE   NC4     36
CONECT      C1     4 N2   C12  C16  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O9   O11
CONECT      O9     2 C8   HO9
CONECT      O10    1 C3
CONECT      O11    1 C8
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C1   C15 H161 H162
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO9    1 O9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NC4             36
HETSYN     NC4 4-(3-CYCLOHEXYLURIEDO)-BUTYRIC ACID
HETNAM     NC4 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID
FORMUL      NC4    C11 H20 N2 O3

RESIDUE   NC5     85
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C18  C36
CONECT      C18    4 N16  C20  C27  H18
CONECT      C20    4 C18  C23  H20 H20A
CONECT      C23    4 C20  H23 H23A H23B
CONECT      C27    4 C18  C30  H27 H27A
CONECT      C30    4 C27  C33  H30 H30A
CONECT      C33    4 C30  C36  H33 H33A
CONECT      C36    4 N16  C33  H36 H36A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C40  C4
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C44    3 C42  C3   C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C47  C87
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C85  N52
CONECT      C85    3 C51  C87  H85
CONECT      C87    3 N1   C2   C85
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C63  C75
CONECT      C63    4 N61  C77  C66  H63
CONECT      C77    4 C63  C80  H77 H77A
CONECT      C80    4 C77  H80 H80A H80B
CONECT      C66    4 C63  C69  H66 H66A
CONECT      C69    4 C66  C72  H69 H69A
CONECT      C72    4 C69  C75  H72 H72A
CONECT      C75    4 N61  C72  H75 H75A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      HN7    1 N7
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H63    1 C63
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H75    1 C75
CONECT     H75A    1 C75
END   
HET    NC5             85
HETNAM     NC5 3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpi
HETNAM   2 NC5 peridin-1-yl]propanoyl}amino)acridin-3-yl]propanamide
FORMUL      NC5    C33 H45 N5 O2

RESIDUE   NC6     42
CONECT      C1     4 N2   C14  C18  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C3
CONECT      C11    3 C9   O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C1   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C1   C17 H181 H182
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    NC6             42
HETSYN     NC6 4-(3-CYCLOHEXYLURIEDO)-HEXANOIC ACID
HETNAM     NC6 6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID
FORMUL      NC6    C13 H24 N2 O3

RESIDUE   NC7     45
CONECT      C1     4 N2   C15  C19  H1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  H91  H92
CONECT      O10    1 C3
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C15    4 C1   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C1   C18 H191 H192
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
END   
HET    NC7             45
HETSYN     NC7 4-(3-CYCLOHEXYLURIEDO)-HEPTANOIC ACID
HETNAM     NC7 7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID
FORMUL      NC7    C14 H26 N2 O3

RESIDUE   NC8     72
CONECT      C1     4 N1   C14  H11  H21
CONECT      N1     4 C1   C2  H1N1 H2N1
CONECT      O1     1 C7
CONECT      BR1    1 C17
CONECT      C2     4 N1   C3   H12  H22
CONECT      N2     3 C4   C5   C7
CONECT      O2     2 C11  C12
CONECT      C3     4 C2   C4   C9   H3
CONECT      N3     3 C22 H1N3 H2N3
CONECT      O3     1 C12
CONECT      C4     4 N2   C3   H14  H24
CONECT      N4     3 C27 H1N4 H2N4
CONECT      C5     4 N2   C6   H15  H25
CONECT      C6     3 C5   C20  C24
CONECT      C7     3 O1   N2   C30
CONECT      C8     3 C25  C29  C30
CONECT      C9     4 C3   C10  H19  H29
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 O2   C10 H111 H211
CONECT      C12    3 O2   O3   C13
CONECT      C13    3 C12  C15  C19
CONECT      C14    3 C1   C10 H14A
CONECT      C15    3 C13  C16 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 BR1  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18 H19A
CONECT      C20    3 C6   C21  H20
CONECT      C21    3 C20  C22 H21A
CONECT      C22    3 N3   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C6   C23 H24A
CONECT      C25    3 C8   C26 H25A
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N4   C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C28 H29A
CONECT      C30    4 C7   C8  H130 H230
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     H1N3    1 N3
CONECT     H2N3    1 N3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H14A    1 C14
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H24A    1 C24
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H29A    1 C29
CONECT     H130    1 C30
CONECT     H230    1 C30
END   
HET    NC8             72
HETNAM     NC8 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me
HETNAM   2 NC8 thyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydr
HETNAM   3 NC8 o-1H-azepinium
FORMUL      NC8    C30 H34 Br1 N4 O3 1+

RESIDUE   NC9     60
CONECT      C1     4 N1   C14  H11  H21
CONECT      N1     4 C1   C2  H1N1 H2N1
CONECT      O1     1 C7
CONECT      C2     4 N1   C3   H12  H22
CONECT      N2     3 C4   C5   C7
CONECT      O2     2 C11  HO2
CONECT      C3     4 C2   C4   C9   H3
CONECT      N3     3 C22 H1N3 H2N3
CONECT      C4     4 N2   C3   H14  H24
CONECT      N4     3 C27 H1N4 H2N4
CONECT      C5     4 N2   C6   H15  H25
CONECT      C6     3 C5   C20  C24
CONECT      C7     3 O1   N2   C30
CONECT      C8     3 C25  C29  C30
CONECT      C9     4 C3   C10  H19  H29
CONECT      C10    3 C9   C11  C14
CONECT      C11    4 O2   C10 H111 H211
CONECT      C14    3 C1   C10 H14A
CONECT      C20    3 C6   C21  H20
CONECT      C21    3 C20  C22 H21A
CONECT      C22    3 N3   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C6   C23 H24A
CONECT      C25    3 C8   C26 H25A
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N4   C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C8   C28 H29A
CONECT      C30    4 C7   C8  H130 H230
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     H1N3    1 N3
CONECT     H2N3    1 N3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H14A    1 C14
CONECT      H20    1 C20
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H24A    1 C24
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H29A    1 C29
CONECT     H130    1 C30
CONECT     H230    1 C30
END   
HET    NC9             60
HETNAM     NC9 (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}me
HETNAM   2 NC9 thyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium
FORMUL      NC9    C23 H31 N4 O2 1+

RESIDUE   NCA     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C3   O7   N7
CONECT      O7     1 C7
CONECT      N7     3 C7  HN71 HN72
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    NCA             15
HETNAM     NCA NICOTINAMIDE
FORMUL      NCA    C6 H6 N2 O1

RESIDUE   NCB     17
CONECT      N      3 CA   C3   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   HB3  HB2  HB1
CONECT      O3     1 C3
CONECT      C3     3 N    O3   N2
CONECT      N2     3 C3   H22  H21
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HB1    1 CB
CONECT      H22    1 N2
CONECT      H21    1 N2
END   
HET    NCB             17
HETNAM     NCB N-CARBAMOYL-ALANINE
FORMUL      NCB    C4 H8 N2 O3

RESIDUE   NCC     72
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O2P  O1P  O5'
CONECT      O2P    2 P    C10
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C9     3 O1B  O1A  C10
CONECT      O1B    2 C9   H1B
CONECT      O1A    1 C9
CONECT      C10    4 O2P  C9   O6   C20
CONECT      O6     2 C10  C12
CONECT      C12    4 O6   C13  C16  H12
CONECT      C13    4 C12  O7   C14  H13
CONECT      O7     2 C13  HO7
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  HO8
CONECT      C15    4 C14  O9  H151 H152
CONECT      O9     2 C15  HO9
CONECT      C16    4 C12  N5   C19  H16
CONECT      N5     3 C16  C17  HN5
CONECT      C17    3 N5   O10  C18
CONECT      O10    1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C16  O4   C20  H19
CONECT      O4     2 C19  HO4
CONECT      C20    4 C10  C19 H201 H202
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1B    1 O1B
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      HO8    1 O8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO9    1 O9
CONECT      H16    1 C16
CONECT      HN5    1 N5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      HO4    1 O4
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    NCC             72
HETNAM     NCC CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID
FORMUL      NCC    C20 H31 N4 O16 P1

RESIDUE   NCD     20
CONECT      C6     4 C61  N1   C5   H61
CONECT      C61    3 C6   O61  O62
CONECT      O61    2 C61 H611
CONECT      O62    1 C61
CONECT      N1     3 C6   C2   H11
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   H31  H32
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O4   O5
CONECT      O4     1 C4
CONECT      O5     2 C4  HO51
CONECT      H61    1 C6
CONECT     H611    1 O61
CONECT      H11    1 N1
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO51    1 O5
END   
HET    NCD             20
HETNAM     NCD N-CARBAMOYL-L-ASPARTATE
FORMUL      NCD    C5 H8 N2 O5

RESIDUE   NCE     69
CONECT      C75    4 C72  N61  H75 H75A
CONECT      C72    4 C75  O32  H72 H72A
CONECT      O32    2 C72  C66
CONECT      C66    4 O32  C63  H66 H66A
CONECT      C63    4 C66  N61  H63 H63A
CONECT      N61    3 C75  C63  C58
CONECT      C58    4 N61  C55  H58 H58A
CONECT      C55    4 C58  C54  H55 H55A
CONECT      C54    3 C55  O84  N52
CONECT      O84    1 C54
CONECT      N52    3 C54  C51 HN52
CONECT      C51    3 N52  C85  C49
CONECT      C85    3 C51  C87  H85
CONECT      C49    3 C51  C47  H49
CONECT      C47    3 C49  C2   H47
CONECT      C2     3 C47  C45  C87
CONECT      C45    3 C2   C44  H45
CONECT      C87    3 C85  C2   N1
CONECT      N1     2 C87  C3
CONECT      C3     3 N1   C4   C44
CONECT      C4     3 C3   C6   H4
CONECT      C44    3 C45  C3   C42
CONECT      C42    3 C44  C40  H42
CONECT      C40    3 C42  C6   H40
CONECT      C6     3 C4   C40  N7
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 N7   O39  C10
CONECT      O39    1 C9
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C36  C18
CONECT      C36    4 N16  C33  H36 H36A
CONECT      C33    4 C36  O12  H33 H33A
CONECT      O12    2 C33  C27
CONECT      C27    4 O12  C18  H27 H27A
CONECT      C18    4 N16  C27  H18 H18A
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     HN52    1 N52
CONECT      H85    1 C85
CONECT      H49    1 C49
CONECT      H47    1 C47
CONECT      H45    1 C45
CONECT      H4     1 C4
CONECT      H42    1 C42
CONECT      H40    1 C40
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    NCE             69
HETSYN     NCE N,N'-acridine-3,6-diylbis(3-morpholin-4-ylpropanamide)
HETNAM     NCE 3,6-Bis[(3-morpholinopropionamido)] acridine
FORMUL      NCE    C27 H33 N5 O4

RESIDUE   NCF     35
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  H4A
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   H8
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4A    1 O4A
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    NCF             35
HETSYN     NCF NITROCEFIN
HETNAM     NCF (2R)-2-{(1R)-2-OXO-1-[(2-THIENYLACETYL)AMINO]ETHYL}-5,6
HETNAM   2 NCF -DIHYDRO-2H-1,3-THIAZINE-4-CARBOXYLIC ACID
FORMUL      NCF    C13 H14 N2 O4 S2

RESIDUE   NCG    120
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C3   C8   H6
CONECT      C8     3 C7   C9   H5
CONECT      C9     4 C4   C8   C13  O29
CONECT      C10    4 C6   C11  SG   H12
CONECT      C11    4 C10  C12  O26  H11
CONECT      C12    4 C1   C11  OXX  H10
CONECT      C13    4 C9   O14  C17  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  O16  O19
CONECT      O16    2 C15  C17
CONECT      C17    4 C13  O16 H14A H14B
CONECT      O19    1 C15
CONECT      O26    2 C11  C27
CONECT      C27    3 O26  O28  C68
CONECT      O28    1 C27
CONECT      O29    2 C9   H66
CONECT      C68    3 C27  C71  C75
CONECT      C69    3 C70  C74  O87
CONECT      C70    3 C69  C71  H8B
CONECT      C71    3 C68  C70  C72
CONECT      C72    3 C71  C73  C77
CONECT      C73    3 C72  C74  C83
CONECT      C74    3 C69  C73  H6B
CONECT      C75    3 C68  C76  O82
CONECT      C76    3 C75  C77  H3B
CONECT      C77    3 C72  C76  H4B
CONECT      O82    2 C75  H92
CONECT      C83    4 C73 HNM1 HNM2 HNM3
CONECT      O87    2 C69  C88
CONECT      C88    4 O87 H7M1 H7M2 H7M3
CONECT      C94    4 C95  C98  NX0  H2'
CONECT      C95    4 C94  O96  OXX  H1'
CONECT      O96    2 C95  C97
CONECT      C97    4 O96  C99  CXU  H5'
CONECT      C98    4 C94  C99  OXA  H3'
CONECT      C99    4 C97  C98  OXS  H4'
CONECT      OXS    2 C99 H104
CONECT      CXU    4 C97 HFM1 HFM2 HFM3
CONECT      OXX    2 C12  C95
CONECT      NX0    3 C94  CX2 H108
CONECT      CX2    4 NX0 H2M1 H2M2 H2M3
CONECT      OXA    2 C98 H120
CONECT      N      3 CA   C20  H9
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 C10  CB
CONECT      C      3 CA   O5   N1
CONECT      O5     1 C
CONECT      N1     3 C    C21  H3
CONECT      C21    4 N1   C22  H1   H7
CONECT      C22    3 C21  O2   O3
CONECT      O2     1 C22
CONECT      O3     2 C22  H4
CONECT      C20    3 N    O34  C18
CONECT      O34    1 C20
CONECT      C18    4 C20  C14  H14  H15
CONECT      C14    4 C18  C16  H16  H17
CONECT      C16    4 C14  C19  N2   H18
CONECT      C19    3 C16  O1   O4
CONECT      O1     1 C19
CONECT      O4     2 C19  H21
CONECT      N2     3 C16  H19  H20
CONECT      H8     1 C2
CONECT      H2     1 C5
CONECT      H6     1 C7
CONECT      H5     1 C8
CONECT      H12    1 C10
CONECT      H11    1 C11
CONECT      H10    1 C12
CONECT      H13    1 C13
CONECT     H14A    1 C17
CONECT     H14B    1 C17
CONECT      H66    1 O29
CONECT      H8B    1 C70
CONECT      H6B    1 C74
CONECT      H3B    1 C76
CONECT      H4B    1 C77
CONECT      H92    1 O82
CONECT     HNM1    1 C83
CONECT     HNM2    1 C83
CONECT     HNM3    1 C83
CONECT     H7M1    1 C88
CONECT     H7M2    1 C88
CONECT     H7M3    1 C88
CONECT      H2'    1 C94
CONECT      H1'    1 C95
CONECT      H5'    1 C97
CONECT      H3'    1 C98
CONECT      H4'    1 C99
CONECT     H104    1 OXS
CONECT     HFM1    1 CXU
CONECT     HFM2    1 CXU
CONECT     HFM3    1 CXU
CONECT     H108    1 NX0
CONECT     H2M1    1 CX2
CONECT     H2M2    1 CX2
CONECT     H2M3    1 CX2
CONECT     H120    1 OXA
CONECT      H9     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H3     1 N1
CONECT      H1     1 C21
CONECT      H7     1 C21
CONECT      H4     1 O3
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C16
CONECT      H21    1 O4
CONECT      H19    1 N2
CONECT      H20    1 N2
END   
HET    NCG            120
HETSYN     NCG NCSI-GLU, NEOCARZINOSTATIN-GLUTATHIONE CHROMOPHORE
HETNAM     NCG [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-
HETNAM   2 NCG 10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-
HETNAM   3 NCG OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-O
HETNAM   4 NCG XY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE
FORMUL      NCG    C45 H52 N4 O18 S1

RESIDUE   NCH     38
CONECT      O4     1 P1
CONECT      P1     4 O4   O1   O3   O2
CONECT      O1     2 P1   HO1
CONECT      O3     2 P1   C4A
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C5   C4
CONECT      C3     4 N1   H31  H32  H33
CONECT      C5     4 N1   H51  H52  H53
CONECT      C4     4 N1   H41  H42  H43
CONECT      C1A    3 N1A  C2A  C6A
CONECT      N1A    3 C1A  O1N  O2N
CONECT      O1N    1 N1A
CONECT      O2N    1 N1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 O3   C3A  C5A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
xxCONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
END   
HET    NCH             38
HETNAM     NCH P-NITROPHENYL-PHOSPHOCHOLINE
FORMUL      NCH    C11 H18 N2 O6 P1 1+

RESIDUE   NCI     85
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C18  C36
CONECT      C18    4 N16  C20  C27  H18
CONECT      C20    4 C18  C23  H20 H20A
CONECT      C23    4 C20  H23 H23A H23B
CONECT      C27    4 C18  C30  H27 H27A
CONECT      C30    4 C27  C33  H30 H30A
CONECT      C33    4 C30  C36  H33 H33A
CONECT      C36    4 N16  C33  H36 H36A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C40  C4
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C44    3 C42  C3   C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C47  C87
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C85  N52
CONECT      C85    3 C51  C87  H85
CONECT      C87    3 N1   C2   C85
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C63  C75
CONECT      C63    4 N61  C77  C66  H63
CONECT      C77    4 C63  C80  H77 H77A
CONECT      C80    4 C77  H80 H80A H80B
CONECT      C66    4 C63  C69  H66 H66A
CONECT      C69    4 C66  C72  H69 H69A
CONECT      C72    4 C69  C75  H72 H72A
CONECT      C75    4 N61  C72  H75 H75A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      HN7    1 N7
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H63    1 C63
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H75    1 C75
CONECT     H75A    1 C75
END   
HET    NCI             85
HETSYN     NCI N,N'-acridine-3,6-diylbis{3-[(2R)-2-ethylpiperidin-1-yl
HETSYN   2 NCI ]propanamide}
HETNAM     NCI 3,6-Bis{3-[(2R)-(2-ethylpiperidino)]propionamido}acridi
HETNAM   2 NCI ne
FORMUL      NCI    C33 H45 N5 O2

RESIDUE   NCJ     79
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C18  C36
CONECT      C18    4 N16  C20  C27  H18
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C27    4 C18  C30  H27 H27A
CONECT      C30    4 C27  C33  H30 H30A
CONECT      C33    4 C30  C36  H33 H33A
CONECT      C36    4 N16  C33  H36 H36A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C40  C4
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C44    3 C42  C3   C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C47  C87
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C85  N52
CONECT      C85    3 C51  C87  H85
CONECT      C87    3 N1   C2   C85
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C63  C75
CONECT      C63    4 N61  C77  C66  H63
CONECT      C77    4 C63  H77 H77A H77B
CONECT      C66    4 C63  C69  H66 H66A
CONECT      C69    4 C66  C72  H69 H69A
CONECT      C72    4 C69  C75  H72 H72A
CONECT      C75    4 N61  C72  H75 H75A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      HN7    1 N7
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H63    1 C63
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H75    1 C75
CONECT     H75A    1 C75
END   
HET    NCJ             79
HETSYN     NCJ N,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-y
HETSYN   2 NCJ l]propanamide}
HETNAM     NCJ 3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridi
HETNAM   2 NCJ ne
FORMUL      NCJ    C31 H41 N5 O2

RESIDUE   NCK     79
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C18  C36
CONECT      C18    4 N16  C27  H18 H18A
CONECT      C27    4 C18  C30  H27 H27A
CONECT      C30    4 C27  C20  C33  H30
CONECT      C20    4 C30  H20 H20A H20B
CONECT      C33    4 C30  C36  H33 H33A
CONECT      C36    4 N16  C33  H36 H36A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C40  C4
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C44    3 C42  C3   C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C87  C47
CONECT      C87    3 N1   C2   C85
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C85  N52
CONECT      C85    3 C87  C51  H85
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C63  C75
CONECT      C63    4 N61  C66  H63 H63A
CONECT      C66    4 C63  C69  H66 H66A
CONECT      C69    4 C66  C77  C72  H69
CONECT      C77    4 C69  H77 H77A H77B
CONECT      C72    4 C69  C75  H72 H72A
CONECT      C75    4 N61  C72  H75 H75A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      HN7    1 N7
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H69    1 C69
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H75    1 C75
CONECT     H75A    1 C75
END   
HET    NCK             79
HETSYN     NCK N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)pro
HETSYN   2 NCK panamide]
HETNAM     NCK 3,6-Bis[3-(4-methylpiperidino)propionamido]acridine
FORMUL      NCK    C31 H41 N5 O2

RESIDUE   NCL     79
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C18  C36
CONECT      C18    4 N16  C27  H18 H18A
CONECT      C27    4 C18  C20  C30  H27
CONECT      C20    4 C27  H20 H20A H20B
CONECT      C30    4 C27  C33  H30 H30A
CONECT      C33    4 C30  C36  H33 H33A
CONECT      C36    4 N16  C33  H36 H36A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C4   C40
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C44    3 C3   C42  C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C47  C87
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C87    3 N1   C2   C85
CONECT      C85    3 C87  C51  H85
CONECT      C51    3 C49  C85  N52
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C63  C75
CONECT      C63    4 N61  C66  H63 H63A
CONECT      C66    4 C63  C77  C69  H66
CONECT      C77    4 C66  H77 H77A H77B
CONECT      C69    4 C66  C72  H69 H69A
CONECT      C72    4 C69  C75  H72 H72A
CONECT      C75    4 N61  C72  H75 H75A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H66    1 C66
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H75    1 C75
CONECT     H75A    1 C75
END   
HET    NCL             79
HETSYN     NCL N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-y
HETSYN   2 NCL l]propanamide}
HETNAM     NCL 3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acrid
HETNAM   2 NCL ine
FORMUL      NCL    C31 H41 N5 O2

RESIDUE   NCM     18
CONECT      C1     4 C2   C6   C7   H1
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   H71  H72
CONECT      O2     1 C2
CONECT      H1     1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    NCM             18
HETNAM     NCM NORCAMPHOR
FORMUL      NCM    C7 H10 O1

RESIDUE   NCN     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 N1   C3   H2
CONECT      C7     3 C3   O7   O8
CONECT      O7     2 C7   HO7
CONECT      O8     1 C7
xxCONECT     HOP1    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HO7    1 O7
END   
HET    NCN             36
HETSYN     NCN NAMN
HETNAM     NCN NICOTINATE MONONUCLEOTIDE
FORMUL      NCN    C11 H14 N1 O9 P1

RESIDUE   NCO     25
CONECT      N1     4 CO  HN11 HN12 HN13
CONECT      N2     4 CO  HN21 HN22 HN23
CONECT      N3     4 CO  HN31 HN32 HN33
CONECT      N4     4 CO  HN41 HN42 HN43
CONECT      N5     4 CO  HN51 HN52 HN53
CONECT      N6     4 CO  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    NCO             25
HETNAM     NCO COBALT HEXAMMINE(III)
FORMUL      NCO    Co1 H18 N6 3+

RESIDUE   NCP      9
CONECT      PT     4 CL1  CL2  N1   N2
CONECT      CL1    1 PT
CONECT      CL2    1 PT
CONECT      N1     3 PT  HN11 HN12
CONECT      N2     3 PT  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    NCP              9
HETNAM     NCP CIS-DIAMINODICHLOROPLATINUM
FORMUL      NCP    Cl2 H4 N2 Pt1

RESIDUE   NCQ     79
CONECT      O39    1 C9
CONECT      C9     3 O39  C10  N7
CONECT      C10    4 C9   C13  H10 H10A
CONECT      C13    4 C10  N16  H13 H13A
CONECT      N16    3 C13  C36  C11
CONECT      C36    4 N16  C33  H36 H36A
CONECT      C33    4 C36  C30  H33 H33A
CONECT      C30    4 C33  C27  H30 H30A
CONECT      C27    4 C30  C73  H27 H27A
CONECT      C73    4 C27  C11  H73 H73A
CONECT      C11    4 N16  C73  H11 H11A
CONECT      N7     3 C9   C6   HN7
CONECT      C6     3 N7   C40  C4
CONECT      C40    3 C6   C42  H40
CONECT      C42    3 C40  C44  H42
CONECT      C4     3 C6   C3   H4
CONECT      C3     3 C4   N1   C44
CONECT      N1     2 C3   C87
CONECT      C44    3 C42  C3   C45
CONECT      C45    3 C44  C2   H45
CONECT      C2     3 C45  C87  C47
CONECT      C87    3 N1   C2   C85
CONECT      C47    3 C2   C49  H47
CONECT      C49    3 C47  C51  H49
CONECT      C51    3 C49  C85  N52
CONECT      C85    3 C87  C51  H85
CONECT      N52    3 C51  C54 HN52
CONECT      C54    3 N52  O84  C55
CONECT      O84    1 C54
CONECT      C55    4 C54  C58  H55 H55A
CONECT      C58    4 C55  N61  H58 H58A
CONECT      N61    3 C58  C75  C31
CONECT      C75    4 N61  C72  H75 H75A
CONECT      C72    4 C75  C69  H72 H72A
CONECT      C69    4 C72  C66  H69 H69A
CONECT      C66    4 C69  C29  H66 H66A
CONECT      C29    4 C66  C31  H29 H29A
CONECT      C31    4 N61  C29  H31 H31A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN7    1 N7
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H4     1 C4
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT      H49    1 C49
CONECT      H85    1 C85
CONECT     HN52    1 N52
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    NCQ             79
HETSYN     NCQ N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)
HETNAM     NCQ 3,6-Bis[3-(azepan-1-yl)propionamido]acridine
FORMUL      NCQ    C31 H41 N5 O2

RESIDUE   NCR     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      N3     3 C3   O1N  O2N
CONECT      O1N    1 N3
CONECT      O2N    1 N3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO4    1 O4
END   
HET    NCR             18
HETNAM     NCR 2-NITRO-P-CRESOL
FORMUL      NCR    C7 H7 N1 O3

RESIDUE   NCS     84
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C4   C8   O9   C13
CONECT      O9     2 C9   HO9
CONECT      C10    4 C6   C11  C20  H10
CONECT      C11    4 C10  C12  O18  H11
CONECT      C12    4 C1   C11  O1'  H12
CONECT      C13    4 C9   O14  C17  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  O15  O16
CONECT      O15    1 C15
CONECT      O16    2 C15  C17
CONECT      C17    4 C13  O16 H171 H172
CONECT      O18    2 C11  C19
CONECT      C19    3 O18  O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C10  C19  C21  C25
CONECT      C21    3 C20  O21  C22
CONECT      O21    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  O27  C28
CONECT      O27    2 C27  C31
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  C30
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 O27 H311 H312 H313
CONECT      O1'    2 C12  C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    4 C2'  C2M HN21 HN22
CONECT      C2M    4 N2' HM21 HM22 HM23
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  C5M  O5'  H5'
CONECT      C5M    4 C5' HM51 HM52 HM53
CONECT      O5'    2 C1'  C5'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HM21    1 C2M
CONECT     HM22    1 C2M
CONECT     HM23    1 C2M
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    NCS             84
HETNAM     NCS SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'
HETNAM   2 NCS -[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSY
HETNAM   3 NCS L-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDR
HETNAM   4 NCS O-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
FORMUL      NCS    C35 H36 N1 O12 1+

RESIDUE   NCT     26
CONECT      N1     2 C1   C5
CONECT      C1     3 N1   C2   HC1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 N1   C4   HC5
CONECT      N2     3 C6   C9   C10
CONECT      C6     4 C2   N2   C7   HC6
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 N2   C8  HC91 HC92
CONECT      C10    4 N2  H101 H102 H103
CONECT      HC1    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    NCT             26
HETSYN     NCT (S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRI
HETSYN   2 NCT DINE
HETNAM     NCT (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE
FORMUL      NCT    C10 H14 N2

RESIDUE   NCV     32
CONECT      N1     3 C6   C5   C1
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      C5     3 N1   C11  C3
CONECT      C11    4 C5   C12  H11 H11A
CONECT      C12    4 C11  C14  C13  H12
CONECT      C14    4 C12  O4   H14 H14A
CONECT      O4     2 C14  HO4
CONECT      C13    4 C12  O3   H13 H13A
CONECT      O3     2 C13  HO3
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C2     3 C3   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C1   HN2
CONECT      C1     3 N1   N2   O1
CONECT      O1     1 C1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HO4    1 O4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      HN2    1 N2
END   
HET    NCV             32
HETSYN     NCV 6-[3-hydroxy-2-(hydroxymethyl)propyl]-1,5-dimethylpyrim
HETSYN   2 NCV idine-2,4(1H,3H)-dione, N-methyl-DHBT
HETNAM     NCV N-Methyl-6-(1,3-dihydroxy-isobutyl)thymine
FORMUL      NCV    C10 H16 N2 O4

RESIDUE   NCW     50
CONECT      S1     1 C7
CONECT      C7     3 S1   N1   N2
CONECT      N1     3 C7   C5   C1
CONECT      C5     4 N1   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   HC
CONECT      O2     2 C2   HD
CONECT      C6     4 C5   O1  H6C1 H6C2
CONECT      O1     2 C6   C1
CONECT      C1     4 N1   C2   O1   H1
CONECT      N2     3 C7   C8   H2
CONECT      C8     4 N2   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      HC     1 C2
CONECT      HD     1 O2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    NCW             50
HETNAM     NCW (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabi
HETNAM   2 NCW cyclo[3.2.1]octane-8-carbothioamide
FORMUL      NCW    C15 H28 N2 O4 S1

RESIDUE   NCX     43
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   CO7  C5
CONECT      CO7    3 C7   O7   NH7
CONECT      O7     1 CO7
CONECT      NH7    3 CO7 HH71 HH72
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 N9   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N1   C6
CONECT      N1     3 C1   O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      C6     3 C5   C1   H6
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HH71    1 NH7
CONECT     HH72    1 NH7
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
END   
HET    NCX             43
HETNAM     NCX 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 NCX -5-NITRO-1H-INDOLE-3-CARBOXAMIDE
FORMUL      NCX    C14 H16 N3 O9 P1

RESIDUE   NCY     17
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   HG
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 SG
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HXT    1 OXT
END   
HET    NCY             17
HETNAM     NCY N-METHYLCYSTEINE
FORMUL      NCY    C4 H9 N1 O2 S1

RESIDUE   NCZ     42
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C1   C5   C10
CONECT      C5     3 C6   C7   C4
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O2
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  C12
CONECT      C12    4 O4   C13  C16  H12
CONECT      C13    4 C12  C14  O5   H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C12  C15  O6   H16
CONECT      O6     2 C16  H6
CONECT      O5     2 C13  H5
CONECT      O2     2 C9   H2
CONECT      C4     3 C5   C3   C18
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O1
CONECT      O1     2 C2   C17
CONECT      C17    4 O1  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H6     1 O6
CONECT      H5     1 O5
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NCZ             42
HETNAM     NCZ 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC A
HETNAM   2 NCZ CID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
FORMUL      NCZ    C18 H18 O6

RESIDUE   ND4      5
CONECT      N      4 D1   D2   D3   D4
CONECT      D1     1 N
CONECT      D2     1 N
CONECT      D3     1 N
CONECT      D4     1 N
END   
HET    ND4              5
HETNAM     ND4 AMMONIUM CATION WITH D
FORMUL      ND4    N1 1+

RESIDUE   NDA     72
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    4 C3N  N7N HC71 HC72
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     HC71    1 C7N
CONECT     HC72    1 C7N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NDA             72
HETNAM     NDA 3-AMINOMETHYL-PYRIDINIUM-ADENINE-DINUCLEOTIDE
FORMUL      NDA    C21 H29 N7 O13 P2

RESIDUE   NDB     31
CONECT      CAA    4 NAL  HAA HAAA HAAB
CONECT      CAB    4 NAL  HAB HABA HABB
CONECT      OAC    1 SAM
CONECT      OAD    2 SAM  H18
CONECT      OAE    2 CAG HOAE
CONECT      OAF    1 SAM
CONECT      CAG    4 OAE  CAI  HAG HAGA
CONECT      CAH    4 CAJ  CAK  HAH HAHA
CONECT      CAI    4 CAG  NAL  HAI HAIA
CONECT      CAJ    4 CAH  NAL  HAJ HAJA
CONECT      CAK    4 CAH  SAM  HAK HAKA
CONECT      NAL    4 CAA  CAB  CAI  CAJ
CONECT      SAM    4 OAC  OAD  OAF  CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      H18    1 OAD
END   
HET    NDB             31
HETNAM     NDB N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium
FORMUL      NDB    C7 H18 N1 O4 S1 1+

RESIDUE   NDC     86
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  CC6
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      CC1    3 OC1  CC2  CC6
CONECT      OC1    1 CC1
CONECT      CC2    4 CC1  CC3 HC21 HC22
CONECT      CC3    4 CC2  CC4 HC31 HC32
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 C4N  CC1  CC5  HC6
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HOA3    1 O3B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT      HC6    1 CC6
END   
HET    NDC             86
HETNAM     NDC NICOTINAMIDE ADENINE DINUCLEOTIDE CYCLOHEXANONE
FORMUL      NDC    C27 H35 N7 O15 P2

RESIDUE   NDD     24
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   C2'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C6'
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      C2'    3 C2   O1'  O2'
CONECT      O1'    1 C2'
CONECT      O2'    2 C2'  HO2
CONECT      C6'    3 C6   O3'  O4'
CONECT      O3'    1 C6'
CONECT      O4'    2 C6'  HO4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2'
CONECT      HO4    1 O4'
END   
HET    NDD             24
HETNAM     NDD 2,6-DICARBOXYNAPHTHALENE
FORMUL      NDD    C12 H8 O4

RESIDUE   NDE     86
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H71N H72N
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  C3
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1D
CONECT      C1D    4 N1N  C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      O4D    2 C1D  C4D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      C5D    4 C4D  O5D H51N H52N
CONECT      O5D    2 C5D  PN
CONECT      PN     4 O5D  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      PA     4 O1A  O3   O2A  O5B
CONECT      O1A    1 PA
CONECT      O3     2 PN   PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C4B  C2B  O3B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT      P      4 O1P  O2P  O3P  O1
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1     2 P    C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C4N  C2   O31  H31
CONECT      O31    2 C3  H311
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H4D    1 C4D
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT     H311    1 O31
END   
HET    NDE             86
HETSYN     NDE NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE)
HETNAM     NDE ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH
HETNAM   2 NDE  3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-P
HETNAM   3 NDE ROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
FORMUL      NDE    C24 H32 N7 O20 P3

RESIDUE   NDF     28
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   C2   H
CONECT      C2     3 N    O2'  C1
CONECT      O2'    1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HO1    1 O1
END   
HET    NDF             28
HETNAM     NDF N-(CARBOXYCARBONYL)-D-PHENYLALANINE
FORMUL      NDF    C11 H11 N1 O5

RESIDUE   NDG     30
CONECT      C1     4 C2   O    O1L  H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O    H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O      2 C1   C5
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      N2     3 C2   C7   HA
CONECT      O1L    2 C1   H1L
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
CONECT      HA     1 N2
CONECT      H1L    1 O1L
END   
HET    NDG             30
HETNAM     NDG 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE
FORMUL      NDG    C8 H15 N1 O6

RESIDUE   NDH     22
CONECT      OH2    2 C1   HH2
CONECT      C1     4 OH2  C2   C8A  H1
CONECT      C2     4 C1   OH1  C3   H2
CONECT      OH1    2 C2   HH1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C8   C6   H7
CONECT      HH2    1 OH2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HH1    1 OH1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    NDH             22
HETSYN     NDH (1R,2S)-1,2-DIHYDRONAPHTHALENE-1,2-DIOL
HETNAM     NDH (1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE
FORMUL      NDH    C10 H10 O2

RESIDUE   NDM     27
CONECT      CN9    4 N9  HN91 HN92 HN93
CONECT      N9     3 CN9  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN1
CONECT      C2     4 N3   N2   N1   H22
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6  HN11
CONECT      C6     4 N1   O6   C5   H66
CONECT      O6     2 C6   HO1
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   CN7  C8
CONECT      CN7    4 N7  HN71 HN72 HN73
CONECT      C8     3 N9   N7  HC81
CONECT     HN91    1 CN9
CONECT     HN92    1 CN9
CONECT     HN93    1 CN9
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN11    1 N1
CONECT      H66    1 C6
CONECT     HN71    1 CN7
CONECT     HN72    1 CN7
CONECT     HN73    1 CN7
CONECT     HC81    1 C8
CONECT      HN1    1 N3
CONECT      HO1    1 O6
END   
HET    NDM             27
HETNAM     NDM 7,9-DIMETHYLGUANINE
FORMUL      NDM    C7 H14 N5 O1 1+

RESIDUE   NDN     35
CONECT      P      4 OP1  OP2  OP3  OR5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OR5    2 P    CR5
CONECT      CR5    4 OR5  CR4  HR5 HR5A
CONECT      CR4    4 CR5  CR3  OR1  HR4
CONECT      CR3    4 CR4  OR3  CR2  HR3
CONECT      OR3    2 CR3 HOR3
CONECT      CR2    4 CR3  CR1  HR2 HR2A
CONECT      CR1    4 CR2  OR1  N1   HR1
CONECT      OR1    2 CR4  CR1
CONECT      N1     3 CR1  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   N5
CONECT      C6     3 N1   C5   H6
CONECT      N5     3 C5   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      HR5    1 CR5
CONECT     HR5A    1 CR5
CONECT      HR4    1 CR4
CONECT      HR3    1 CR3
CONECT     HOR3    1 OR3
CONECT      HR2    1 CR2
CONECT     HR2A    1 CR2
CONECT      HR1    1 CR1
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    NDN             35
HETSYN     NDN [(2R,3S,5R)-3-HYDROXY-5-(5-NITRO-2,4-DIOXO-PYRIMIDIN-1-
HETSYN   2 NDN YL)OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
HETNAM     NDN 2'-DEOXY-5-NITROURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      NDN    C9 H12 N3 O10 P1

RESIDUE   NDO     75
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    2 C6A HO6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     HO6A    1 O6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NDO             75
HETNAM     NDO NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE
HETNAM   2 NDO  PHOSPHATE
FORMUL      NDO    C21 H27 N6 O18 P3

RESIDUE   NDP     78
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  H21N
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    4 C3N  C5N H41N H42N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     H21N    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT     H41N    1 C4N
CONECT     H42N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    NDP             78
HETNAM     NDP NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHA
HETNAM   2 NDP TE
FORMUL      NDP    C21 H30 N7 O17 P3

RESIDUE   NDR     48
CONECT      O22    1 C21
CONECT      C21    3 O22  C20  C19
CONECT      C20    4 C21  C18 H201 H202
CONECT      C19    3 C21  C17  H19
CONECT      C17    3 C19  C15  C14
CONECT      C15    4 C17  C9  H151 H152
CONECT      C14    4 C17  C18  C8   H23
CONECT      C18    4 C20  C14 H181 H182
CONECT      C8     4 C14  C3   C13  H24
CONECT      C3     4 C8   C9   C1   H25
CONECT      C9     4 C15  C3   H91  H92
CONECT      C13    4 C8   C6  H131 H132
CONECT      C6     4 C13  C2   H61  H62
CONECT      C2     4 C6   C1   C7   C5
CONECT      C1     4 C3   C2   C4   H26
CONECT      C7     4 C2   H71  H72  H73
CONECT      C5     4 C2   O12  C10  C11
CONECT      O12    2 C5   H12
CONECT      C10    4 C5   C4  H101 H102
CONECT      C4     4 C1   C10  H41  H42
CONECT      C11    2 C5   C16
CONECT      C16    2 C11  H16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H16    1 C16
CONECT      H23    1 C14
CONECT      H24    1 C8
CONECT      H25    1 C3
CONECT      H26    1 C1
END   
HET    NDR             48
HETNAM     NDR (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
FORMUL      NDR    C20 H26 O2

RESIDUE   NDS     29
CONECT      O3     1 S1
CONECT      S1     4 O3   O1   O2   C4
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C4     4 S1   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C1   C7   C5
CONECT      C1     4 N1   H11  H12  H13
CONECT      C7     4 N1   H71  H72  H73
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NDS             29
HETNAM     NDS ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
FORMUL      NDS    C7 H17 N1 O3 S1

RESIDUE   NDT     34
CONECT      C1     3 C4   C8   C2
CONECT      C4     3 C1   C5   B1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   H8
CONECT      C2     3 C1   N1   H2
CONECT      N1     2 C2   N2
CONECT      N2     3 N1   B1   S1
CONECT      B1     3 C4   N2   O1
CONECT      O1     2 B1   HO1
CONECT      S1     4 N2   O2   O3   C15
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      C15    3 S1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C18 H211 H212 H213
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    NDT             34
HETNAM     NDT 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1
HETNAM   2 NDT -OL
FORMUL      NDT    C14 H13 B1 N2 O3 S1

RESIDUE   NDU     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H51' H52'
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H21' H22'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 N1   C5  H611 H612
CONECT      N5     3 C5   O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H21'    1 C2'
CONECT     H22'    1 C2'
CONECT      H1'    1 C1'
CONECT     H611    1 C6
CONECT     H612    1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
END   
HET    NDU             37
HETNAM     NDU 2'-DEOXY-5-NITROURIDINE 5'-MONOPHOSPHATE
FORMUL      NDU    C9 H14 N3 O10 P1

RESIDUE   NDV     45
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      N1     3 C3   C14  HN1
CONECT      O1     2 C2   HO1
CONECT      S1     2 C6   C13
CONECT      C2     3 O1   O2   C12
CONECT      N2     3 C4   HN2 HN2A
CONECT      O2     1 C2
CONECT      C3     3 N1   O3   C4
CONECT      N3     3 C12  C13  HN3
CONECT      O3     1 C3
CONECT      C4     4 N2   C3   C5   H4
CONECT      O4     1 C15
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   S1   C12  C16
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C2   N3   C6   H12
CONECT      C13    4 S1   N3   C14  H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 O4   C14  H15
CONECT      C16    4 C6   H16 H16A H16B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    NDV             45
HETNAM     NDV (2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-
HETNAM   2 NDV 2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic 
HETNAM   3 NDV acid
FORMUL      NDV    C16 H21 N3 O4 S1

RESIDUE   NDZ     37
CONECT      O      1 C
CONECT      C      3 O    OXT  CA
CONECT      OXT    2 C   HOXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   CAJ  HB   HBA
CONECT      CAJ    4 CB   CAD  CAR  OAI
CONECT      CAD    3 CAJ  OAA  OAE
CONECT      OAA    1 CAD
CONECT      OAE    2 CAD HOAE
CONECT      CAR    4 CAJ  CAQ  HAR HARA
CONECT      OAI    2 CAJ  CAH
CONECT      CAH    4 OAI  CAQ  CAG  HAH
CONECT      CAQ    4 CAR  CAH  OAP  HAQ
CONECT      OAP    2 CAQ  CAO
CONECT      CAO    4 OAP  CAF  HAO HAOA
CONECT      CAF    4 CAO  OAB  CAG  HAF
CONECT      OAB    2 CAF HOAB
CONECT      CAG    4 CAH  CAF  OAC  HAG
CONECT      OAC    2 CAG HOAC
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAE    1 OAE
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAH    1 CAH
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAF    1 CAF
CONECT     HOAB    1 OAB
CONECT      HAG    1 CAG
CONECT     HOAC    1 OAC
END   
HET    NDZ             37
HETNAM     NDZ (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-
HETNAM   2 NDZ dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic aci
HETNAM   3 NDZ d
FORMUL      NDZ    C11 H17 N1 O8

RESIDUE   NE1     23
CONECT     CL18    1 C10
CONECT      C10    3CL18  C9   C11
CONECT      C9     3 C10 CL17  C8
CONECT     CL17    1 C9
CONECT      C8     3 C9  CL16  C7
CONECT     CL16    1 C8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C4
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL14  C1
CONECT     CL14    1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5  CL13  C1
CONECT     CL13    1 C6
CONECT      C1     3 C2   C6   O15
CONECT      O15    2 C1  HO15
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HO15    1 O15
END   
HET    NE1             23
HETNAM     NE1 2',3,3',4',5-PENTACHLOROBIPHENYL-4-OL
FORMUL      NE1    C12 H5 Cl5 O1

RESIDUE   NE2     23
CONECT     CL17    1 C9
CONECT      C9     3CL17  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C10    3 C9  CL16  C11
CONECT     CL16    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C3
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4  CL14  C6
CONECT     CL14    1 C5
CONECT      C6     3 C5   O15  C1
CONECT      O15    2 C6  HO15
CONECT      C1     3 C2   C6  CL13
CONECT     CL13    1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     HO15    1 O15
END   
HET    NE2             23
HETNAM     NE2 3,3',4',5-TETRACHLOROBIPHENYL-4-OL
FORMUL      NE2    C12 H6 Cl4 O1

RESIDUE   NE6     61
CONECT      O1     2 C2   C6
CONECT      C2     3 O1   C3   O2
CONECT      C3     4 C2   C4   C15  H3
CONECT      O2     1 C2
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C7
CONECT      C7     4 C6   C8   C9   H7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  N12  H12
CONECT      C13    3 N12  O14  O13
CONECT      C14    4 O14  H14 H14A H14B
CONECT      C15    3 C3   C16  O15
CONECT      C16    3 C15  C17  C18
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N12    2 C12  C13
CONECT      O14    2 C13  C14
CONECT      O13    1 C13
CONECT      O4     1 C4
CONECT      O15    1 C15
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    NE6             61
HETNAM     NE6 methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4
HETNAM   2 NE6 -dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexyliden
HETNAM   3 NE6 e]carbamate
FORMUL      NE6    C23 H31 N1 O6

RESIDUE   NE8     38
CONECT      C15    4 C14  C16 H151 H152
CONECT      C14    4 C15  C5  H141 H142
CONECT      C5     3 C14  C4   C6
CONECT      C4     3 C5   N10  C3
CONECT      N10    2 C4   C9
CONECT      C9     3 N10  N23  N8
CONECT      N23    3 C9  H231 H232
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O22  C3
CONECT      O22    1 C7
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N11  C6
CONECT      N11    3 C1   C12  H11
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C6
CONECT      C6     3 C5   C1   N13
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      HN8    1 N8
CONECT      H2     1 C2
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    NE8             38
HETNAM     NE8 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]
HETNAM   2 NE8 QUINAZOLIN-8-ONE
FORMUL      NE8    C17 H15 N5 O1

RESIDUE   NEA     40
CONECT      N      3 CB   HN1  HN2
CONECT      CB     4 N    CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5'
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
END   
HET    NEA             40
HETNAM     NEA 5'-DEOXY-5'-[2-(AMINO)ETHYLTHIO]ADENOSINE
FORMUL      NEA    C12 H18 N6 O3 S1

RESIDUE   NEB     26
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     4 C1   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
END   
HET    NEB             26
HETNAM     NEB 2-DEOXY-D-STREPTAMINE
FORMUL      NEB    C6 H15 N2 O3 1+

RESIDUE   NEC     38
CONECT      C5'    3 O5'  N5'  C4'
CONECT      O5'    1 C5'
CONECT      N5'    3 C5'  C51  HN5
CONECT      C51    4 N5'  C52 H511 H512
CONECT      C52    4 C51 H521 H522 H523
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN5    1 N5'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    NEC             38
HETNAM     NEC N-ETHYL-5'-CARBOXAMIDO ADENOSINE
FORMUL      NEC    C12 H16 N6 O4

RESIDUE   NED     28
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     4 C2   H21  H22  H23
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     4 C6  HN61 HN62  H63
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H63    1 N6
END   
HET    NED             28
HETNAM     NED 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE
FORMUL      NED    C6 H16 N2 O4 2+

RESIDUE   NEE     39
CONECT      CAA    4 CAP  H1   H2   H3
CONECT      CAP    3 CAA  CAJ  CAU
CONECT      CAJ    3 CAP  CAT  H4
CONECT      CAU    3 CAP  CL1  CAQ
CONECT      CL1    1 CAU
CONECT      CAQ    3 CAU  CAB  CAK
CONECT      CAB    4 CAQ  H5   H6   H7
CONECT      CAK    3 CAQ  CAT  H8
CONECT      CAT    3 CAJ  CAK  OAO
CONECT      OAO    2 CAT  CAS
CONECT      CAS    3 OAO  CAL  CAG
CONECT      CAL    3 CAS  CAR  H9
CONECT      CAG    3 CAS  CAD  H10
CONECT      CAD    3 CAG  CAF  H11
CONECT      CAF    3 CAD  CAR  H12
CONECT      CAR    3 CAL  CAF  CAM
CONECT      CAM    4 CAR  NAV  H13  H14
CONECT      NAV    3 CAM  CAH  CAI
CONECT      CAH    3 NAV  CAE  H15
CONECT      CAE    3 CAH  NAN  H16
CONECT      NAN    2 CAE  CAI
CONECT      CAI    3 NAV  NAN  H17
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAJ
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAK
CONECT      H9     1 CAL
CONECT      H10    1 CAG
CONECT      H11    1 CAD
CONECT      H12    1 CAF
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAH
CONECT      H16    1 CAE
CONECT      H17    1 CAI
END   
HET    NEE             39
HETNAM     NEE 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole
FORMUL      NEE    C18 H17 Cl1 N2 O1

RESIDUE   NEG     37
CONECT      O1     2 C8   HO1
CONECT      C8     3 O1   O2   C7
CONECT      O2     1 C8
CONECT      C7     4 C8   N3   H71  H72
CONECT      N3     3 C7   C9   N2
CONECT      C9     4 N3   H91  H92  H93
CONECT      N2     3 N3   C6   HN2
CONECT      C6     3 N2   O4   C5
CONECT      O4     1 C6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   N4   C3   H4
CONECT      N4     3 C4  HN41 HN42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   O3   C1   H2
CONECT      O3     2 C2   HO3
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    NEG             37
HETSYN     NEG 3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3
HETSYN   2 NEG ,4,6-TETRADEOXY-L-THREO-HEXOSE
HETNAM     NEG NEGAMYCIN
FORMUL      NEG    C9 H20 N4 O4

RESIDUE   NEH     10
CONECT      N      3 CA   H    HN1
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HN1    1 N
END   
HET    NEH             10
HETNAM     NEH ETHANAMINE
FORMUL      NEH    C2 H7 N1

RESIDUE   NEI     38
CONECT      C52    4 C51 H521 H522 H523
CONECT      C51    4 C52  N5' H511 H512
CONECT      N5'    3 C51  C5' HN5'
CONECT      C5'    3 N5'  O5'  C4'
CONECT      O5'    1 C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   I2   N1
CONECT      I2     1 C2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NEI             38
HETNAM     NEI (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-
HETNAM   2 NEI 3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
FORMUL      NEI    C12 H15 I1 N6 O4

RESIDUE   NEM     23
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  CM
CONECT      CM     4 NE2  HM1  HM2  HM3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    NEM             23
HETNAM     NEM NE2-METHYLATED HISTIDINE
FORMUL      NEM    C7 H11 N3 O2

RESIDUE   NEN     18
CONECT      O1     1 C2
CONECT      N1     3 C2   C3   C5
CONECT      C1     4 C2   C4   H11  H12
CONECT      O2     1 C3
CONECT      C2     3 O1   N1   C1
CONECT      C3     3 N1   O2   C4
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NEN             18
HETNAM     NEN 1-ETHYL-PYRROLIDINE-2,5-DIONE
FORMUL      NEN    C6 H9 N1 O2

RESIDUE   NEO     29
CONECT      N2     3 C1   C3   HN2
CONECT      C1     3 N2   C10  O11
CONECT      C10    3 C1   N9   C5
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   C16
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C10  N6   N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  H131 H132
CONECT      C16    4 C8   O21  C26  H16
CONECT      O21    2 C16  H21
CONECT      C26    4 C16  O22  C28  H26
CONECT      O22    2 C26  H22
CONECT      C28    4 C26  O24 H281 H282
CONECT      O24    2 C28  H24
CONECT      O11    1 C1
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H26    1 C26
CONECT      H22    1 O22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 O24
END   
HET    NEO             29
HETNAM     NEO NEOPTERIN
FORMUL      NEO    C9 H11 N5 O4

RESIDUE   NEP     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  P
CONECT      P      4 NE2  O1P  O2P  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      HXT    1 OXT
END   
HET    NEP             25
HETNAM     NEP N1-PHOSPHONOHISTIDINE
FORMUL      NEP    C6 H10 N3 O5 P1

RESIDUE   NEQ     16
CONECT      N1     3 C1   C4   C5
CONECT      O1     1 C1
CONECT      O2     1 C4
CONECT      C1     3 N1   O1   C2
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 N1   O2   C3
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    NEQ             16
HETNAM     NEQ N-ETHYLMALEIMIDE
FORMUL      NEQ    C6 H7 N1 O2

RESIDUE   NER     72
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      O2     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    NER             72
HETSYN     NER CIS-15-TETRACOSENOIC ACID
HETNAM     NER (15E)-TETRACOS-15-ENOIC ACID
FORMUL      NER    C24 H46 O2

RESIDUE   NES     29
CONECT      N4     3 C7   C3   HN4
CONECT      C7     4 N4   C8  HC71 HC72
CONECT      C8     4 C7   S   HC81 HC82
CONECT      S      4 C8   O1S  O2S  O3S
CONECT      O1S    2 S    HXT
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  HC21 HC22
CONECT      C3     4 N4   C2   C4   C6
CONECT      C4     4 C3   O5  HC41 HC42
CONECT      O5     2 C4   HO5
CONECT      C6     4 C3   O7  HC61 HC62
CONECT      O7     2 C6   HO7
CONECT      HN4    1 N4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT      HXT    1 O1S
CONECT      HO1    1 O1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HO5    1 O5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO7    1 O7
END   
HET    NES             29
HETNAM     NES 2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULF
HETNAM   2 NES ONIC ACID
FORMUL      NES    C6 H15 N1 O6 S1

RESIDUE   NET     29
CONECT      N1     4 C1   C3   C5   C7
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    NET             29
HETNAM     NET TETRAETHYLAMMONIUM ION
FORMUL      NET    C8 H20 N1 1+

RESIDUE   NEU     29
CONECT      N2     3 C1   C3   HN2
CONECT      C1     3 N2   C10  O11
CONECT      C10    3 C1   N9   C5
CONECT      N9     2 C10  C8
CONECT      C8     3 N9   C7   C16
CONECT      C7     3 C8   N6   H7
CONECT      N6     2 C7   C5
CONECT      C5     3 C10  N6   N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N13
CONECT      N13    3 C3  H131 H132
CONECT      C16    4 C8   O21  C26  H16
CONECT      O21    2 C16  H21
CONECT      C26    4 C16  O22  C28  H26
CONECT      O22    2 C26  H22
CONECT      C28    4 C26  O24 H281 H282
CONECT      O24    2 C28  H24
CONECT      O11    1 C1
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H16    1 C16
CONECT      H21    1 O21
CONECT      H26    1 C26
CONECT      H22    1 O22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H24    1 O24
END   
HET    NEU             29
HETSYN     NEU 2-AMINO-6-((1S,2R)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H
HETSYN   2 NEU )-ONE
HETNAM     NEU L-NEOPTERIN
FORMUL      NEU    C9 H11 N5 O4

RESIDUE   NEV     34
CONECT      N1     2 C2   C11
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  C12
CONECT      C4A    3 C4   N5   C11
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     3 N5   C6A  O13
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  N11
CONECT      N11    3 C10  C11  C14
CONECT      C11    3 N1   C4A  N11
CONECT      C12    4 C4  H121 H122 H123
CONECT      O13    1 C6
CONECT      C14    4 N11  C15  C16  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C14  C15 H161 H162
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NEV             34
HETNAM     NEV NEVIRAPINE
FORMUL      NEV    C15 H14 N4 O1

RESIDUE   NEW     24
CONECT      O2     2 C9   HO2
CONECT      C9     3 O2   C8   C10
CONECT      C8     3 C9   CL2  C7
CONECT      CL2    1 C8
CONECT      C10    3 C9   CL4  C11
CONECT      CL4    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   C3
CONECT      C7     3 C8   C12  H7
CONECT      C3     3 C12  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C5   O1   C1
CONECT      O1     2 C6   HO1
CONECT      C1     3 C2   C6   CL1
CONECT      CL1    1 C1
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HO1    1 O1
END   
HET    NEW             24
HETNAM     NEW 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL
FORMUL      NEW    C12 H6 Cl4 O2

RESIDUE   NEX    100
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C18  O4
CONECT      C6     3 C1   C5   C7
CONECT      C7     2 C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   HO4
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C38  O24
CONECT      C26    4 C21  C25  C27  O24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      O24    2 C25  C26
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    NEX            100
HETSYN     NEX (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5
HETSYN   2 NEX ',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL, 9'-CIS
HETSYN   3 NEX -NEOXANTHIN
HETNAM     NEX (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)
HETNAM   2 NEX -4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL
HETNAM   3 NEX ]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-N
HETNAM   4 NEX ONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL
FORMUL      NEX    C40 H56 O4

RESIDUE   NEZ     41
CONECT      C14    4 C5   C15 H141 H142
CONECT      C5     3 C14  C4   C6
CONECT      C4     3 C5   N10  C3
CONECT      N10    2 C4   C9
CONECT      C9     3 N10  N23  N8
CONECT      N23    3 C9  H231 H232
CONECT      N8     3 C9   C7   HN8
CONECT      C7     3 N8   O22  C3
CONECT      O22    1 C7
CONECT      C3     3 C4   C7   C2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N11  C6
CONECT      N11    3 C1   C12  H11
CONECT      C12    3 N11  N13  H12
CONECT      N13    2 C12  C6
CONECT      C6     3 C5   C1   N13
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C24  C20
CONECT      C24    4 C19 H241 H242 H243
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      HN8    1 N8
CONECT      H2     1 C2
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    NEZ             41
HETNAM     NEZ 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMID
HETNAM   2 NEZ AZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      NEZ    C18 H17 N5 O1

RESIDUE    NF     69
CONECT      O11    1 C11
CONECT      C11    3 O11  N21  CXT
CONECT      N21    3 C11  C12  C31
CONECT      C12    4 N21  C22 H112 H122
CONECT      C31    3 N21  O31  CX3
CONECT      O31    1 C31
CONECT      CX3    3 C31  CXD  C41
CONECT      CXD    3 CX3  CXT  CXN
CONECT      CXT    3 C11  CXD  C91
CONECT      C91    3 CXT  C81  H91
CONECT      C81    3 C91  C71  H81
CONECT      C71    3 C81  CXN  H71
CONECT      CXN    3 CXD  C71  C61
CONECT      C61    3 CXN  C51  H61
CONECT      C51    3 C61  C41  H51
CONECT      C41    3 CX3  C51  H41
CONECT      C22    4 C12  N32 H212 H222
CONECT      N32    4 C22  C42 H312 H322
CONECT      C42    4 N32  C52 H412 H422
CONECT      C52    4 C42  C62 H512 H522
CONECT      C62    4 C52  N72 H612 H622
CONECT      N72    4 C62  C82 H712 H722
CONECT      C82    4 N72  C92 H812 H822
CONECT      O13    1 C13
CONECT      C13    3 O13  N23  CXV
CONECT      N23    3 C13  C92  C33
CONECT      C92    4 C82  N23 H912 H922
CONECT      C33    3 N23  O33  CX5
CONECT      O33    1 C33
CONECT      CX5    3 C33  CXF  C43
CONECT      CXF    3 CX5  CXV  CXP
CONECT      CXV    3 C13  CXF  C93
CONECT      C93    3 CXV  C83  H93
CONECT      C83    3 C93  C73  H83
CONECT      C73    3 C83  CXP  H73
CONECT      CXP    3 CXF  C73  C63
CONECT      C63    3 CXP  C53  H63
CONECT      C53    3 C63  C43  H53
CONECT      C43    3 CX5  C53  H43
CONECT     H112    1 C12
CONECT     H122    1 C12
CONECT      H91    1 C91
CONECT      H81    1 C81
CONECT      H71    1 C71
CONECT      H61    1 C61
CONECT      H51    1 C51
CONECT      H41    1 C41
CONECT     H212    1 C22
CONECT     H222    1 C22
CONECT     H312    1 N32
CONECT     H322    1 N32
CONECT     H412    1 C42
CONECT     H422    1 C42
CONECT     H512    1 C52
CONECT     H522    1 C52
CONECT     H612    1 C62
CONECT     H622    1 C62
CONECT     H712    1 N72
CONECT     H722    1 N72
CONECT     H812    1 C82
CONECT     H822    1 C82
CONECT     H912    1 C92
CONECT     H922    1 C92
CONECT      H93    1 C93
CONECT      H83    1 C83
CONECT      H73    1 C73
CONECT      H63    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
END   
HET    NF              69
HETSYN     NF  LU-79553
HETNAM     NF  N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE
FORMUL      NF     C31 H30 N4 O4 2+

RESIDUE   NF2     37
CONECT      F2     1 C2
CONECT      C2     3 F2   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   F4   C5
CONECT      F4     1 C4
CONECT      C1     3 C2   C6   C1'
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   CM
CONECT      CM     4 C5   HM1  HM2  HM3
CONECT      C1'    4 C1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    NF2             37
HETNAM     NF2 (1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-METHYLPHENYL)-5-O-PH
HETNAM   2 NF2 OSPHONO-D-RIBITOL
FORMUL      NF2    C12 H15 F2 O7 P1

RESIDUE   NFA     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      NXT    3 C   HXT1 HXT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    NFA             24
HETNAM     NFA PHENYLALANINE AMIDE
FORMUL      NFA    C9 H12 N2 O1

RESIDUE   NFB     11
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     2 NI   FE
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFB             11
HETNAM     NFB NI-FE ACTIVE CENTER B-FORM
FORMUL      NFB    C3 H2 Fe1 N1 Ni1 O3

RESIDUE   NFC     12
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     3 NI   FE   O5
CONECT      O5     1 O4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFC             12
HETNAM     NFC NI-FE ACTIVE CENTER A-FORM
FORMUL      NFC    C3 H2 Fe1 N1 Ni1 O4

RESIDUE   NFD     71
CONECT      PA     4 O1A  O2A  O3  O5'A
CONECT      PN     4 O1N  O2N  O3  O5'N
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 PA
CONECT      NN1    3 C2N  C6N C1'N
CONECT      O1N    1 PN
CONECT      C2A    3 N1A  F2A  N3A
CONECT      F2A    1 C2A
CONECT      O2A    2 PA  HAO2
CONECT      C2N    3 NN1  C3N  HC2
CONECT      O2N    1 PN
CONECT      O3     2 PA   PN
CONECT      N3A    2 C2A  C4A
CONECT      C3N    3 C2N  C4N  C7N
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4N    3 C3N  C5N  HC4
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5N    3 C4N  C6N  HC5
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HAN6 HANA
CONECT      C6N    3 NN1  C5N  HC6
CONECT      N7A    2 C5A  C8A
CONECT      C7N    3 C3N  NN7  O7N
CONECT      NN7    3 C7N HNN7 HNNA
CONECT      O7N    1 C7N
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A C1'A
CONECT     C1'A    4 N9A C2'A O4'A HC1'
CONECT     C1'N    4 NN1 C2'N O4'N HC1A
CONECT     C2'A    4C1'A O2'A C3'A HC2'
CONECT     O2'A    2C2'A HO2'
CONECT     C2'N    4C1'N O2'N C3'N HC2A
CONECT     O2'N    2C2'N HO2A
CONECT     C3'A    4C2'A O3'A C4'A HC3'
CONECT     O3'A    2C3'A HO3'
CONECT     C3'N    4C2'N O3'N C4'N HC3A
CONECT     O3'N    2C3'N HO3A
CONECT     C4'A    4C3'A O4'A C5'A HC4'
CONECT     O4'A    2C1'A C4'A
CONECT     C4'N    4C3'N O4'N C5'N HC4A
CONECT     O4'N    2C1'N C4'N
CONECT     C5'A    4C4'A O5'A HC5' HC5A
CONECT     O5'A    2 PA  C5'A
CONECT     C5'N    4C4'N O5'N HC5B HC5C
CONECT     O5'N    2 PN  C5'N
xxCONECT     HAO2    1 O2A
CONECT      HC2    1 C2N
CONECT      HC4    1 C4N
CONECT      HC5    1 C5N
CONECT     HAN6    1 N6A
CONECT     HANA    1 N6A
CONECT      HC6    1 C6N
CONECT     HNN7    1 NN7
CONECT     HNNA    1 NN7
CONECT      HC8    1 C8A
CONECT     HC1'    1C1'A
CONECT     HC1A    1C1'N
CONECT     HC2'    1C2'A
CONECT     HO2'    1O2'A
CONECT     HC2A    1C2'N
CONECT     HO2A    1O2'N
CONECT     HC3'    1C3'A
CONECT     HO3'    1O3'A
CONECT     HC3A    1C3'N
CONECT     HO3A    1O3'N
CONECT     HC4'    1C4'A
CONECT     HC4A    1C4'N
CONECT     HC5'    1C5'A
CONECT     HC5A    1C5'A
CONECT     HC5B    1C5'N
CONECT     HC5C    1C5'N
END   
HET    NFD             71
HETSYN     NFD 2-fluoro-NAD+
HETNAM     NFD Nicotinamide 2-fluoro-adenine dinucleotide
FORMUL      NFD    C21 H26 F1 N7 O14 P2

RESIDUE   NFE     10
CONECT      NI     1 S4
CONECT      FE     4 C1   C2   S3   S4
CONECT      C1     2 FE   O1
CONECT      C2     2 FE   O2
CONECT      S3     2 FE   O3
CONECT      S4     2 NI   FE
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 S3   HO3
CONECT      HO3    1 O3
END   
HET    NFE             10
HETNAM     NFE NI-FE ACTIVE CENTER
FORMUL      NFE    C2 H1 Fe1 Ni1 O3 S2

RESIDUE   NFF     53
CONECT      C      3 O    CA   H
CONECT      N      3 CA   CAU  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   NAQ  SAS  HB
CONECT      CAA    4 CAO HAAA HAAB HAAC
CONECT      CAB    4 CBC  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAE    2 CAT HOAE
CONECT      OAF    1 CAU
CONECT      OAG    1 CAT
CONECT      CAI    3 CAJ  CAL  HAI
CONECT      CAJ    3 CAI  CAM  HAJ
CONECT      CAK    3 CAN  CAV  HAK
CONECT      CAL    3 CAI  CAX  HAL
CONECT      CAM    3 CAJ  CAY  HAM
CONECT      CAN    3 CAK  CAX  HAN
CONECT      CAO    4 CAA  OAR  HAO HAOA
CONECT      NAQ    3 CB   CBB HNAQ
CONECT      OAR    2 CAO  CAV
CONECT      SAS    2 CB   CBC
CONECT      CAT    3 OAE  OAG  CBB
CONECT      CAU    3 N    OAF  CAW
CONECT      CAV    3 CAK  OAR  CAW
CONECT      CAW    3 CAU  CAV  CAY
CONECT      CAX    3 CAL  CAN  CAY
CONECT      CAY    3 CAM  CAW  CAX
CONECT      CBB    4 NAQ  CAT  CBC  HBB
CONECT      CBC    4 CAB  CAC  SAS  CBB
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
CONECT      HBB    1 CBB
END   
HET    NFF             53
HETSYN     NFF Nafacillin, bound form
HETNAM     NFF (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]a
HETNAM   2 NFF mino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbo
HETNAM   3 NFF xylic acid
FORMUL      NFF    C21 H24 N2 O5 S1

RESIDUE   NFG     37
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   F    C3   H2
CONECT      F      1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3  H3O1
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4  H4O1
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  N1   C13
CONECT      N1     3 C12  O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N2   C15
CONECT      N2     3 C14  O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H3O1    1 O3
CONECT      H4     1 C4
CONECT     H4O1    1 O4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    NFG             37
HETNAM     NFG 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-GLUCOPYRANOSI
HETNAM   2 NFG DE
FORMUL      NFG    C12 H13 F1 N2 O9

RESIDUE   NFH     51
CONECT      C      3 O    N1   CA
CONECT      N      3 CM   CN   ON
CONECT      O      1 C
CONECT      C1     3 O1   N2   CA1
CONECT      N1     3 C    CA1  HN1
CONECT      O1     1 C1
CONECT      N2     3 C1   CN2  H2
CONECT      CA     4 C    CB   CN   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CM     3 N    OM   HM
CONECT      OM     1 CM
CONECT      CN     4 N    CA   HN   HNA
CONECT      ON     2 N    HON
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      CB1    4 CA1  CG1  CG2  CG3
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CG1    4 CB1  HG1 HG1A HG1B
CONECT      CG2    4 CB1  HG2 HG2A HG2B
CONECT      CG3    4 CB1  HG3 HG3A HG3B
CONECT      CN2    4 N2   HN2 HN2A  H29
CONECT      HN1    1 N1
CONECT      H2     1 N2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HM     1 CM
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      HON    1 ON
CONECT      HA1    1 CA1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HG3B    1 CG3
CONECT      HN2    1 CN2
CONECT     HN2A    1 CN2
CONECT      H29    1 CN2
END   
HET    NFH             51
HETNAM     NFH N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpen
HETNAM   2 NFH tanoyl]-N,3-dimethyl-L-valinamide
FORMUL      NFH    C15 H29 N3 O4

RESIDUE   NFL     29
CONECT      F3     1 C15
CONECT      C15    4 F3   F1   F2   C9
CONECT      F1     1 C15
CONECT      F2     1 C15
CONECT      C9     3 C15  C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N2     3 C11  C1   HN2
CONECT      C1     3 N2   N1   C2
CONECT      N1     2 C1   C5
CONECT      C2     3 C1   C6   C3
CONECT      C6     3 C2   O8   O7
CONECT      O8     2 C6   HO8
CONECT      O7     1 C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN2    1 N2
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    NFL             29
HETSYN     NFL 2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLI
HETSYN   2 NFL C ACID
HETNAM     NFL 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID
FORMUL      NFL    C13 H9 F3 N2 O2

RESIDUE   NFM     22
CONECT      C1     3 N1   N3   C4
CONECT      N1     2 C1   C2
CONECT      O1     1 C7
CONECT      C2     3 N1   N2   C5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H3
CONECT      N3     3 C1   HN3 HN3A
CONECT      C4     3 C1   C3   C6
CONECT      N4     3 C6   C7   HN4
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      C6     4 C4   N4   H6   H6A
CONECT      C7     3 O1   N4   H7
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
END   
HET    NFM             22
HETNAM     NFM N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide
FORMUL      NFM    C7 H10 N4 O1

RESIDUE   NFN     50
CONECT      O1     2 C2   C17
CONECT      C4     3 C3   C10  H4
CONECT      C3     3 C4   C2   H3
CONECT      C10    3 C4   C9   C5
CONECT      C2     3 O1   C3   C1
CONECT      C9     3 C10  C1   C8
CONECT      C1     3 C2   C9   C11
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      O3     1 C14
CONECT      C14    3 O3   N2   C12
CONECT      N2     3 C14  C16  C13
CONECT      C16    4 N2   C21  C15  H16
CONECT      C21    3 C16  O4   O5
CONECT      O4     1 C21
CONECT      O5     1 C21
CONECT      C15    4 C16  C19  C20  S1
CONECT      C19    4 C15 H191 H192 H193
CONECT      C20    4 C15 H201 H202 H203
CONECT      S1     2 C15  C13
CONECT      C13    4 N2   S1   C12  H13
CONECT      C12    4 C14  C13  N1   H12
CONECT      N1     3 C12  C11  HN1
CONECT      C11    3 C1   N1   O2
CONECT      O2     1 C11
CONECT      C17    4 O1   C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    NFN             50
HETNAM     NFN 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETH
HETNAM   2 NFN YL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLAT
HETNAM   3 NFN E
FORMUL      NFN    C21 H21 N2 O5 S1 1-

RESIDUE   NFO     11
CONECT      NI     1 O4
CONECT      FE     4 C3   C2   C1   O4
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      O4     2 NI   FE
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFO             11
HETNAM     NFO NI-FE OXIDIZED ACTIVE CENTER
FORMUL      NFO    C3 H2 Fe1 N1 Ni1 O3

RESIDUE   NFP     40
CONECT      C1     3 C2   S1   H1
CONECT      C2     3 C1   C3   H3
CONECT      C3     4 C2   N1   C4   H5
CONECT      N1     3 C3   H6   H21
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      C9     3 C8   C10  H13
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C6   C10  H15
CONECT      C12    3 C13  C17  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      C15    3 C14  S1   C16
CONECT      S1     4 C1   C15  O1   O2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C16    3 C15  C17  H19
CONECT      C17    3 C12  C16  H20
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H5     1 C3
CONECT      H6     1 N1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 N1
END   
HET    NFP             40
HETNAM     NFP (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
FORMUL      NFP    C17 H19 N1 O2 S1

RESIDUE   NFQ     19
CONECT      C      3 O1   O2   CA
CONECT      N      3 CA   CF   HN
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CF     3 N    NF   HF
CONECT      NF     2 CF   HNF
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HF     1 CF
CONECT      HNF    1 NF
CONECT     HOD2    1 OD2
END   
HET    NFQ             19
HETSYN     NFQ N-formimino-L-Aspartate
HETNAM     NFQ N-[(E)-iminomethyl]-L-aspartic acid
FORMUL      NFQ    C5 H8 N2 O4

RESIDUE   NFR     10
CONECT      NI     1 FE
CONECT      FE     4 NI   C3   C2   C1
CONECT      C3     3 FE   O3   H3
CONECT      C2     2 FE   N2
CONECT      O3     1 C3
CONECT      N2     1 C2
CONECT      O1     1 C1
CONECT      C1     3 FE   O1   H1
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    NFR             10
HETNAM     NFR NI-FE REDUCED ACTIVE CENTER
FORMUL      NFR    C3 H2 Fe1 N1 Ni1 O2

RESIDUE   NFS     10
CONECT      NI1    3 S2   S3   S5
CONECT      FE1    2 S1   S2
CONECT      FE2    3 S1   S4   S5
CONECT      FE3    3 S3   S4   S5
CONECT      FE4    3 S1   S3   S4
CONECT      S1     3 FE1  FE2  FE4
CONECT      S2     2 NI1  FE1
CONECT      S3     3 NI1  FE3  FE4
CONECT      S4     3 FE2  FE3  FE4
CONECT      S5     3 NI1  FE2  FE3
END   
HET    NFS             10
HETNAM     NFS FE(4)-NI(1)-S(5) CLUSTER
FORMUL      NFS    Fe4 Ni1 S5

RESIDUE   NFT     62
CONECT      C46    3 C09  C47  C52
CONECT      C08    3 C09  C07  H08
CONECT      C09    3 C46  C08  C10
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C06  H11
CONECT      C07    3 C08  C06  H07
CONECT      C06    3 C11  C07  C15
CONECT      C15    4 C06  C16  N24  H15
CONECT      C16    4 C15  F35  F36  F37
CONECT      F35    1 C16
CONECT      F36    1 C16
CONECT      F37    1 C16
CONECT      N26    3 C41  C22 HN26
CONECT      C41    4 N26  C44 H411 H412
CONECT      N24    3 C15  C17 HN24
CONECT      C17    4 N24  C18  C22  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    3 N26  C17  O23
CONECT      O23    1 C22
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C50  H48
CONECT      C50    3 C48  C51  S60
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C46  C51  H52
CONECT      S60    4 C50  N63  O61  O62
CONECT      N63    3 S60 H631 H632
CONECT      O61    1 S60
CONECT      O62    1 S60
CONECT      C44    4 C41  N45 H441 H442
CONECT      N45    3 C44 H451 H452
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H07    1 C07
CONECT      H15    1 C15
CONECT     HN26    1 N26
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HN24    1 N24
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H631    1 N63
CONECT     H632    1 N63
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 N45
CONECT     H452    1 N45
END   
HET    NFT             62
HETNAM     NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHEN
HETNAM   2 NFT YL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
FORMUL      NFT    C22 H29 F3 N4 O3 S1

RESIDUE   NFU      9
CONECT      FE     4 NI   C1   C2   C3
CONECT      NI     1 FE
CONECT      C1     2 FE   N1
CONECT      N1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     3 FE   O3   H3
CONECT      O3     1 C3
CONECT      H3     1 C3
END   
HET    NFU              9
HETSYN     NFU NI-FE REDUCED ACTIVE CENTER
HETNAM     NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni)
FORMUL      NFU    C3 H1 Fe1 N2 Ni1 O1

RESIDUE   NFV      9
CONECT      FE     4 C1   C2   C3   O4
CONECT      NI     1 O4
CONECT      C1     2 FE   O1
CONECT      O1     1 C1
CONECT      C2     2 FE   N2
CONECT      N2     1 C2
CONECT      C3     2 FE   N3
CONECT      N3     1 C3
CONECT      O4     2 FE   NI
END   
HET    NFV              9
HETNAM     NFV NI-FE OXIDIZED ACTIVE CENTER
FORMUL      NFV    C3 Fe1 N2 Ni1 O2

RESIDUE   NFW     65
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C8   C9   H3
CONECT      C4     3 C1   C10  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   C14  H7
CONECT      C8     3 C3   C16  H8
CONECT      C9     3 C3   O37  H9
CONECT      C10    3 C4   C12  C19
CONECT      C11    3 C13  C15  C20
CONECT      C12    3 C5   C10  C24
CONECT      C13    3 C6   C11  C25
CONECT      C14    3 C7   C15  O39
CONECT      C15    3 C11  C14  O38
CONECT      C16    3 C8   C26  O37
CONECT      C19    3 C10  N30  O34
CONECT      C20    3 C11  O32  O35
CONECT      C21    3 C28  O33  O36
CONECT      C22    4 C23  O38 H221 H222
CONECT      C23    4 C22  C29  O39  H23
CONECT      C24    4 C12  N31 H241 H242
CONECT      C25    4 C13  N31 H251 H252
CONECT      C26    4 C16  N30 H261 H262
CONECT      C27    4 N31 H271 H272 H273
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    4 C23  C28 H291 H292
CONECT      N30    3 C19  C26  H30
CONECT      N31    3 C24  C25  C27
CONECT      O32    1 C20
CONECT      O33    2 C21  H33
CONECT      O34    1 C19
CONECT      O35    2 C20  H35
CONECT      O36    1 C21
CONECT      O37    2 C9   C16
CONECT      O38    2 C15  C22
CONECT      O39    2 C14  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 N30
CONECT      H35    1 O35
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H33    1 O33
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    NFW             65
HETNAM     NFW (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-me
HETNAM   2 NFW thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr
HETNAM   3 NFW o-1,4-benzodioxine-5-carboxylic acid
FORMUL      NFW    C27 H28 N2 O8

RESIDUE   NFX     42
CONECT      F      1 C15
CONECT      CL     1 C13
CONECT      O02    1 C19
CONECT      O03    1 C20
CONECT      O      2 C20  HO
CONECT      N01    3 C03  C04  C11
CONECT      N      3 C06  C12  C16
CONECT      C01    4 C02  C03  N05  H01
CONECT      C02    4 C01  C04  H02 H02A
CONECT      C03    4 N01  C01  H03 H03A
CONECT      C04    4 N01  C02  H04 H04A
CONECT      N05    3 C01  H05 H05A
CONECT      C06    4 N    C08  C09  H06
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C06  C08  H09 H09A
CONECT      C11    3 N01  C13  C15
CONECT      C12    3 N    C13  C14
CONECT      C13    3 CL   C11  C12
CONECT      C14    3 C12  C17  C19
CONECT      C15    3 F    C11  C17
CONECT      C16    3 N    C18  H16
CONECT      C17    3 C14  C15  H17
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 O02  C14  C18
CONECT      C20    3 O03  O    C18
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H02A    1 C02
CONECT      HO     1 O
CONECT      H05    1 N05
CONECT     H05A    1 N05
END   
HET    NFX             42
HETSYN     NFX Clinafloxacin
HETNAM     NFX 7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-
HETNAM   2 NFX 6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
FORMUL      NFX    C17 H17 Cl1 F1 N3 O3

RESIDUE   NFZ     20
CONECT      O4     1 C6
CONECT      C6     3 O4   N4   N3
CONECT      N4     3 C6  HN41 HN42
CONECT      N3     3 C6   N2   HN3
CONECT      N2     2 N3   C5
CONECT      C5     3 N2   C3   H5
CONECT      C3     3 C5   C4   O3
CONECT      C4     3 C3   C2   H4
CONECT      C2     3 C4   C1   H2
CONECT      O3     2 C3   C1
CONECT      C1     3 C2   O3   N1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    NFZ             20
HETSYN     NFZ 5-NITRO-2-FURALDEHYDE SEMICARBAZONE
HETNAM     NFZ NITROFURAZONE
FORMUL      NFZ    C6 H6 N4 O4

RESIDUE   NG1     35
CONECT      P1     4 OP1  OP2  OP3  O1
CONECT      OP1    2 P1   HP1
CONECT      OP2    2 P1   HP2
CONECT      OP3    1 P1
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 P1   C1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NG1             35
HETNAM     NG1 N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE
FORMUL      NG1    C8 H16 N1 O9 P1

RESIDUE   NG6     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N      3 C2   C7   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      O7     1 C7
CONECT      S      4 O6   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HOS3    1 O3S
END   
HET    NG6             34
HETNAM     NG6 N-ACETYL-D-GALACTOSAMINE 6-SULFATE
FORMUL      NG6    C8 H15 N1 O9 S1

RESIDUE   NG7     74
CONECT      C      4 F1   F3   F2   C22
CONECT      F1     1 C
CONECT      N      3 C26  C27  C29
CONECT      O      1 C17
CONECT      S      2 C03  C06
CONECT      C01    3 C02  C05  H01
CONECT      F3     1 C
CONECT      N01    2 C03  C04
CONECT      O01    1 C07
CONECT      C02    3 C01  N02  C03
CONECT      F2     1 C
CONECT      N02    2 C02  C06
CONECT      C03    3 S    N01  C02
CONECT      N03    3 C06  C07 HN03
CONECT      C04    3 N01  C05  C11
CONECT      N04    3 C17  C18 HN04
CONECT      C05    3 C01  C04  H05
CONECT      N05    3 C24  C25  C28
CONECT      C06    3 S    N02  N03
CONECT      C07    3 O01  N03  C08
CONECT      C08    4 C07  C09  C10  H08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 C08  C09  H10 H10A
CONECT      C11    3 C04  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 O    N04  C15
CONECT      C18    3 N04  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C    C21  C23
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 N05  C21  H24 H24A
CONECT      C25    4 N05  C26  H25 H25A
CONECT      C26    4 N    C25  H26 H26A
CONECT      C27    4 N    C28  H27 H27A
CONECT      C28    4 N05  C27  H28 H28A
CONECT      C29    4 N    C30  H29 H29A
CONECT      C30    4 C29  H30 H30A H30B
CONECT      H01    1 C01
CONECT     HN03    1 N03
CONECT     HN04    1 N04
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    NG7             74
HETSYN     NG7 HG-7-85-01
HETNAM     NG7 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]py
HETNAM   2 NG7 ridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(tri
HETNAM   3 NG7 fluoromethyl)phenyl}benzamide
FORMUL      NG7    C31 H31 F3 N6 O2 S1

RESIDUE   NGA     30
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGA             30
HETNAM     NGA N-ACETYL-D-GALACTOSAMINE
FORMUL      NGA    C8 H15 N1 O6

RESIDUE   NGC     41
CONECT      O8     2 C8   HO8
CONECT      C8     4 O8   C7   H8   H8A
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   HO7
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HO6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C9   O1   C2
CONECT      C9     3 C1   O9B  O9A
CONECT      O9B    2 C9  HO9B
CONECT      O9A    1 C9
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C5   C3   N4   H4
CONECT      N4     3 C4   C10  HN4
CONECT      C10    3 N4   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  H11 H11A
CONECT      O11    2 C11 HO11
CONECT      HO8    1 O8
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT     HO9B    1 O9B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO11    1 O11
END   
HET    NGC             41
HETSYN     NGC N-glycolylneuraminic acid
HETNAM     NGC 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-
HETNAM   2 NGC galacto-non-2-ulopyranosonic acid
FORMUL      NGC    C11 H19 N1 O10

RESIDUE   NGD     73
CONECT      O6A    1 C6A
CONECT      C6A    3 O6A  C5A  N1A
CONECT      C5A    3 C6A  N7A  C4A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C8A  C4A  C1'
CONECT      C4A    3 C5A  N9A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N2A  N1A
CONECT      N2A    3 C2A H2A1 H2A2
CONECT      N1A    3 C6A  C2A HN1A
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H51  H52
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3     2 PA   PB
CONECT      PB     4 O3   O1B  O2B O5'R
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT     O5'R    2 PB  C5'R
CONECT     C5'R    4O5'R C4'R H5'1 H5'2
CONECT     C4'R    4C5'R C3'R O4'R HC4'
CONECT     C3'R    4C4'R O3'R C2'R HC3'
CONECT     O3'R    2C3'R HO3'
CONECT     C2'R    4C3'R O2'R C1'R HC2'
CONECT     O2'R    2C2'R HO2'
CONECT     O4'R    2C4'R C1'R
CONECT     C1'R    4C2'R O4'R  N1  HC1'
CONECT      N1     3C1'R  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   N7   O7
CONECT      N7     3 C7  HN71 HN72
CONECT      O7     1 C7
CONECT      H8A    1 C8A
CONECT     H2A1    1 N2A
CONECT     H2A2    1 N2A
CONECT     HN1A    1 N1A
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
CONECT     H5'1    1C5'R
CONECT     H5'2    1C5'R
CONECT     HC4'    1C4'R
CONECT     HC3'    1C3'R
CONECT     HO3'    1O3'R
CONECT     HC2'    1C2'R
CONECT     HO2'    1O2'R
CONECT     HC1'    1C1'R
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    NGD             73
HETSYN     NGD NICOTINAMIDE GUANINE DINUCLEOTIDE
HETNAM     NGD 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R
HETNAM   2 NGD ,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-
HETNAM   3 NGD 3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOS
HETNAM   4 NGD PHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROX
HETNAM   5 NGD YTETRAHYDROFURAN-2-YL]PYRIDINIUM
FORMUL      NGD    C21 H28 N7 O15 P2 1+

RESIDUE   NGE     41
CONECT      O8     2 C8   H8
CONECT      C8     4 O8   C7  H81C H82C
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   HA
CONECT      C6     4 C7   O6   C5   H6
CONECT      O6     2 C6   HB
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   C20
CONECT      C9     3 O9B  O9A  C20
CONECT      O9B    1 C9
CONECT      O9A    2 C9   H9A
CONECT      O1     2 C20  H1
CONECT      C2     4 C3   C20 H21C H22C
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HC
CONECT      C4     4 C5   C3   N4   H4
CONECT      N4     3 C4   C10  HD
CONECT      C20    4 O5   C9   O1   C2
CONECT      C10    3 N4   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11 H111 H112
CONECT      O11    2 C11  H11
CONECT      H8     1 O8
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H7     1 C7
CONECT      HA     1 O7
CONECT      H6     1 C6
CONECT      HB     1 O6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H9A    1 O9A
CONECT      H1     1 O1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      HD     1 N4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H11    1 O11
END   
HET    NGE             41
HETSYN     NGE N-GLYCOLYLNEURAMINIC ACID
HETNAM     NGE 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-g
HETNAM   2 NGE alacto-non-2-ulopyranosonic acid
FORMUL      NGE    C11 H19 N1 O10

RESIDUE   NGF     41
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  N5
CONECT      C11    4 C10  O5   H1   H2
CONECT      N5     3 C10  C5   H3
CONECT      C5     4 N5   C4   C6   H4
CONECT      C4     4 C5   O4   C3   H5
CONECT      O4     2 C4   H6
CONECT      C3     4 C4   C2   H7   H8
CONECT      C6     4 C5   O6   C7   H9
CONECT      O6     2 C6   H10
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C2   O1   O3
CONECT      O1     1 C1
CONECT      O3     2 C1   H11
CONECT      C7     4 C6   O7   C8   H12
CONECT      O7     2 C7   H13
CONECT      C8     4 C7   O8   C9   H14
CONECT      O8     2 C8   H15
CONECT      C9     4 C8   O9   H16  H17
CONECT      O9     2 C9   H18
CONECT      O5     2 C11  H19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 N5
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 O4
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C6
CONECT      H10    1 O6
CONECT      H11    1 O3
CONECT      H12    1 C7
CONECT      H13    1 O7
CONECT      H14    1 C8
CONECT      H15    1 O8
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      H18    1 O9
CONECT      H19    1 O5
END   
HET    NGF             41
HETSYN     NGF N-glycolylneuraminic acid, ketone form
HETNAM     NGF 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galact
HETNAM   2 NGF o-non-2-ulosonic acid
FORMUL      NGF    C11 H19 N1 O10

RESIDUE   NGH     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S1
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   H71  H72  H73
CONECT      S1     4 C6   O2   O3   N
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N      3 S1   C9   C10
CONECT      C9     4 N    C12  H91  H92
CONECT      C10    4 N    C11 H101 H102
CONECT      C11    3 C10  N1   O5
CONECT      N1     3 C11  O4   HN1
CONECT      O4     2 N1   HO4
CONECT      O5     1 C11
CONECT      C12    4 C9   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    NGH             41
HETNAM     NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC
HETNAM   2 NGH  ACID
FORMUL      NGH    C13 H20 N2 O5 S1

RESIDUE   NGK     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      N      3 C2   C7   H
CONECT      O1     2 C1   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S    H2S
CONECT      O3S    1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H      1 N
CONECT      HA     1 O1
CONECT      HB     1 O3
CONECT      H6     1 O6
CONECT      H2S    1 O2S
END   
HET    NGK             34
HETNAM     NGK 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANO
HETNAM   2 NGK SE
FORMUL      NGK    C8 H15 N1 O9 S1

RESIDUE   NGL     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N    O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N      3 C2   C7   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   S
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      S      4 O4   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    NGL             34
HETNAM     NGL ACETYLGALACTOSAMINE-4-SULFATE
FORMUL      NGL    C8 H15 N1 O9 S1

RESIDUE   NGM    105
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C20  H10
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    3 C6   C7   C20
CONECT      C20    3 C10  C11  C19
CONECT      C21    3 C11  C12  C18
CONECT      C22    4 C34 H221 H222 H223
CONECT      C23    4 N1  H231 H232 H233
CONECT      C24    4 N1  H241 H242 H243
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      C30    4 C31  O1   O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C22  C33  O2
CONECT      C1'    4 C2'  O7   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C28  C2'  C4'  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C25  C4'  O1'  H5'
CONECT      N1     3 C23  C24  C32
CONECT      O1     2 C1   C30
CONECT      O2     2 C30  C34
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C29  C2'
CONECT      O3'    2 C27  C3'
CONECT      O4'    2 C26  C4'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H15    1 O15
CONECT      H16    1 O16
END   
HET    NGM            105
HETNAM     NGM NOGALAMYCIN
FORMUL      NGM    C39 H49 N1 O16

RESIDUE   NGN      1
END   
HET    NGN              1
HETNAM     NGN NITROGEN
FORMUL      NGN    N1

RESIDUE   NGO     28
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   O1
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      N2     3 C2   C7   HN
CONECT      O1     2 C1   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN     1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGO             28
HETSYN     NGO N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
HETNAM     NGO 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO
HETNAM   2 NGO )[2,1-D]-1,3-OXAZOLE
FORMUL      NGO    C8 H14 N1 O5 1+

RESIDUE   NGP    108
CONECT      C1     3 C2   C16  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C17  O4
CONECT      C5     3 C17  C18  O5
CONECT      C6     3 C18  C19  O6
CONECT      C7     4 C8   C19  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C20  H10
CONECT      C11    3 C20  C21  H11
CONECT      C12    3 C16  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C1   C12  C17
CONECT      C17    3 C4   C5   C16
CONECT      C18    3 C5   C6   C21
CONECT      C19    4 C6   C7   C20 H119
CONECT      C20    3 C10  C11  C19
CONECT      C21    4 C11  C12  C18 H221
CONECT      C22    4 C34 H22A H222 H223
CONECT      C23    4 N1  H231 H232 H233
CONECT      C24    4 N1  H241 H242 H243
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      C30    4 C31  O1   O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C22  C33  O2
CONECT      C1'    4 C2'  O7   O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C28  C2'  C4'  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C25  C4'  O1'  H5'
CONECT      N1     4 C23  C24  C32  HN1
CONECT      O1     2 C1   C30
CONECT      O2     2 C30  C34
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C29  C2'
CONECT      O3'    2 C27  C3'
CONECT      O4'    2 C26  C4'
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H119    1 C19
CONECT     H221    1 C21
CONECT     H22A    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HN1    1 N1
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H15    1 O15
CONECT      H16    1 O16
END   
HET    NGP            108
HETNAM     NGP NOGALAMYCIN (PROTONATED FORM)
FORMUL      NGP    C39 H52 N1 O16 1+

RESIDUE   NGQ     24
CONECT      C      3 O1   O2   CA
CONECT      N      3 CA   CF   HN
CONECT      O1     2 C    HO1
CONECT      O2     1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CF     3 N    NF   NG
CONECT      NF     2 CF   HNF
CONECT      CG     4 CB   CD   HG   HGA
CONECT      NG     3 CF   HNG HNGA
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HNF    1 NF
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HNG    1 NG
CONECT     HNGA    1 NG
CONECT     HOE2    1 OE2
END   
HET    NGQ             24
HETSYN     NGQ N-Guanidino-L-Glutamate
HETNAM     NGQ N-carbamimidoyl-L-glutamic acid
FORMUL      NGQ    C6 H11 N3 O4

RESIDUE   NGR     45
CONECT      O2     2 C2   HO2
CONECT      C1     4 OA   C2   O5   H1
CONECT      OA     2 C1   C13
CONECT      C2     4 O2   C1   C3   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C11    4 O11  C12  O15  H11
CONECT      O11    2 C11 HO11
CONECT     HO11    1 O11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT     HO12    1 O12
CONECT      C13    4 OA   C12  C14  H13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14 HO14
CONECT     HO14    1 O14
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C11  C15
CONECT      C16    4 C15  O16  H16 H16A
CONECT      O16    2 C16 HO16
CONECT     HO16    1 O16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
END   
HET    NGR             45
HETNAM     NGR 3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
FORMUL      NGR    C12 H22 O11

RESIDUE   NGS     34
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     2 C1   H14
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CH3
CONECT      O      1 C
CONECT      CH3    4 C    HH3 HH3A HH3B
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     2 S    H15
CONECT      O9     1 S
CONECT      O4     2 C4   HO4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      HO4    1 O4
CONECT      H14    1 O1
CONECT      H15    1 O8
END   
HET    NGS             34
HETSYN     NGS N-ACETYL-D-GLUCOSAMINE-6-SULFATE
HETNAM     NGS 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose
FORMUL      NGS    C8 H15 N1 O9 S1

RESIDUE   NGT     27
CONECT      C1     4 C2   S1   O5   HC1
CONECT      C2     4 C1   C3   N2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      C7     3 C8   N2   S1
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      N2     2 C2   C7
CONECT      S1     2 C1   C7
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NGT             27
HETNAM     NGT 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETR
HETNAM   2 NGT AHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
FORMUL      NGT    C8 H13 N1 O4 S1

RESIDUE   NGU    106
CONECT      C1     3 C2   C21  O1
CONECT      C2     3 C1   C3   C34
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O4
CONECT      C5     3 C16  C17  O5
CONECT      C6     3 C17  C18  O6
CONECT      C7     4 C8   C18  O7   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  C13  O9
CONECT      C10    4 C9   C14  C19  H10
CONECT      C11    3 C19  C20  H11
CONECT      C12    3 C20  C21  O12
CONECT      C13    4 C9  H131 H132 H133
CONECT      C14    3 C10  O10  O14
CONECT      C15    4 O10 H151 H152 H153
CONECT      C16    3 C4   C5   C21
CONECT      C17    3 C5   C6   C20
CONECT      C18    3 C6   C7   C19
CONECT      C19    3 C10  C11  C18
CONECT      C20    3 C11  C12  C17
CONECT      C21    3 C1   C12  C16
CONECT      O1     2 C1   C30
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     2 C6   HO6
CONECT      O7     2 C7   C1'
CONECT      O9     2 C9   HO9
CONECT      O10    2 C14  C15
CONECT      O14    1 C14
CONECT      O12    1 C12
CONECT      C1'    4 O7   C2'  O1'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  C28  O3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C25  O1'  H5'
CONECT      C25    4 C5' H251 H252 H253
CONECT      C26    4 O4' H261 H262 H263
CONECT      C27    4 O3' H271 H272 H273
CONECT      C28    4 C3' H281 H282 H283
CONECT      C29    4 O2' H291 H292 H293
CONECT      O1'    2 C1'  C5'
CONECT      O2'    2 C2'  C29
CONECT      O3'    2 C3'  C27
CONECT      O4'    2 C4'  C26
CONECT      C30    4 O1   C31  O2   H30
CONECT      C31    4 C30  C32  O15  H31
CONECT      C32    4 C31  C33  N1   H32
CONECT      C33    4 C32  C34  O16  H33
CONECT      C34    4 C2   C33  C22  O2
CONECT      C22    4 C34 H221 H222 H223
CONECT      C23    4 N1   O23 H231 H232
CONECT      C24    4 N1  H241 H242 H243
CONECT      N1     3 C32  C23  C24
CONECT      O2     2 C30  C34
CONECT      O15    2 C31  H15
CONECT      O16    2 C33  H16
CONECT      O23    2 C23  H23
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO9    1 O9
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H15    1 O15
CONECT      H16    1 O16
CONECT      H23    1 O23
END   
HET    NGU            106
HETNAM     NGU U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
FORMUL      NGU    C39 H49 N1 O17

RESIDUE   NGV     42
CONECT      O17    1 C14
CONECT      C14    3 O17  O16  C10
CONECT      O16    2 C14  C15
CONECT      C15    4 O16 H151 H152 H153
CONECT      C10    3 C14  C9   C19
CONECT      C9     3 C10  C13  C8
CONECT      C13    4 C9  H131 H132 H133
CONECT      C8     4 C9   C7   H81  H82
CONECT      C19    3 C10  C20  C11
CONECT      C20    3 C19  C7   C6
CONECT      C7     3 C8   C20  O22
CONECT      O22    1 C7
CONECT      C11    3 C19  C18  H11
CONECT      C18    3 C11  C17  C12
CONECT      C17    3 C18  C5   C6
CONECT      C5     3 C17  O20  C16
CONECT      O20    1 C5
CONECT      C6     3 C20  C17  O21
CONECT      O21    2 C6   H21
CONECT      C12    3 C18  O18  C21
CONECT      O18    1 C12
CONECT      C21    3 C12  C1   C16
CONECT      C1     3 C21  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C16    3 C5   C21  C4
CONECT      C4     3 C3   C16  O19
CONECT      O19    2 C4   H19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H21    1 O21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H19    1 O19
END   
HET    NGV             42
HETSYN     NGV NOGALAVIKETONE
HETNAM     NGV METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TE
HETNAM   2 NGV TRAHYDROTETRACENE-1-CARBOXYLATE
FORMUL      NGV    C21 H14 O7

RESIDUE   NGW     29
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      C5     4 C4   O5   C6   H5
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N2   C1   H2
CONECT      N2     3 C2   C7   HC
CONECT      C1     4 C2   S1   O5   H1
CONECT      C7     4 N2   C8   S1   H7
CONECT      C8     4 C7  H81C H82C H83C
CONECT      S1     2 C1   C7
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 N2
CONECT      H1     1 C1
CONECT      H6     1 O6
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    NGW             29
HETNAM     NGW (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5
HETNAM   2 NGW ,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-dio
HETNAM   3 NGW l
FORMUL      NGW    C8 H15 N1 O4 S1

RESIDUE   NGY     34
CONECT      O1     2 C1   H15
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   H13
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CH3
CONECT      O      1 C
CONECT      CH3    4 C    HH3 HH3A HH3B
CONECT      S      4 O6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O9     2 S    H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      H13    1 O4
CONECT      H14    1 O9
CONECT      H15    1 O1
END   
HET    NGY             34
HETSYN     NGY Sulfated glycosaminoglycan
HETNAM     NGY 2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
FORMUL      NGY    C8 H15 N1 O9 S1

RESIDUE   NGZ     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7   H81  H82  H83
CONECT      N2     3 C2   C7   HN2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 C7
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      HB     1 O4
CONECT      HO6    1 O6
CONECT      HO1    1 O1
END   
HET    NGZ             30
HETNAM     NGZ 2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE
FORMUL      NGZ    C8 H15 N1 O6

RESIDUE    NH      2
CONECT      N      1 H
CONECT      H      1 N
END   
HET    NH               2
HETNAM     NH  AMINO SUBSTITUTION GROUP
FORMUL      NH     H1 N1

RESIDUE   NH1     72
CONECT      O4     2 C23  H37
CONECT      C23    3 O4   C20  C25
CONECT      C20    3 C23  C17  H35
CONECT      C17    3 C20  C29  H34
CONECT      C29    3 C17  C14  C8
CONECT      C14    3 C29  C25  H33
CONECT      C25    3 C23  C14  H36
CONECT      C8     4 C29  C7   H6   H7
CONECT      C7     4 C8   C3   H4   H5
CONECT      C3     4 C7   O2   C4   C22
CONECT      O2     2 C3   C1
CONECT      C1     3 O2   O1   C6
CONECT      O1     1 C1
CONECT      C6     3 C1   S1   C5
CONECT      S1     2 C6   C21
CONECT      C21    3 S1   C24  C18
CONECT      C24    3 C21  C12  H9
CONECT      C12    3 C24  C2   C11
CONECT      C2     3 C12  N1   C15
CONECT      N1     3 C2   H13  H14
CONECT      C15    3 C2   C18  H8
CONECT      C18    3 C21  C15  C26
CONECT      C26    4 C18  C10  C27  C9
CONECT      C10    4 C26  H15  H16  H17
CONECT      C27    4 C26  H18  H19  H20
CONECT      C9     4 C26  H21  H22  H23
CONECT      C11    4 C12  H10  H11  H12
CONECT      C5     3 C6   O3   C4
CONECT      O3     2 C5   H3
CONECT      C4     4 C3   C5   H1   H2
CONECT      C22    4 C3   C13  C19  H32
CONECT      C13    4 C22  C28  H24  H25
CONECT      C28    4 C13  C16  H26  H27
CONECT      C16    4 C28  C19  H28  H29
CONECT      C19    4 C22  C16  H30  H31
CONECT      H37    1 O4
CONECT      H35    1 C20
CONECT      H34    1 C17
CONECT      H33    1 C14
CONECT      H36    1 C25
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H9     1 C24
CONECT      H13    1 N1
CONECT      H14    1 N1
CONECT      H8     1 C15
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C9
CONECT      H22    1 C9
CONECT      H23    1 C9
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H3     1 O3
CONECT      H1     1 C4
CONECT      H2     1 C4
CONECT      H32    1 C22
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C19
CONECT      H31    1 C19
END   
HET    NH1             72
HETNAM     NH1 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCL
HETNAM   2 NH1 OPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DI
HETNAM   3 NH1 HYDRO-PYRAN-2-ONE
FORMUL      NH1    C29 H37 N1 O4 S1

RESIDUE   NH2      3
CONECT      N      2 HN1  HN2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    NH2              3
HETNAM     NH2 AMINO GROUP
FORMUL      NH2    H2 N1

RESIDUE   NH3      4
CONECT      N      3 HN1  HN2  HN3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    NH3              4
HETNAM     NH3 AMMONIA
FORMUL      NH3    H3 N1

RESIDUE   NH4      5
CONECT      N      4 HN1  HN2  HN3  HN4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HN4    1 N
END   
HET    NH4              5
HETNAM     NH4 AMMONIUM ION
FORMUL      NH4    H4 N1 1+

RESIDUE   NH5     77
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4  CL39
CONECT      C4     3 C3   C5  CL38
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  C32
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O31
CONECT      C24    3 C23  C25  N30
CONECT      C25    3 C20  C24  O26
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C24  C28 HN30
CONECT      O31    2 C23 HO31
CONECT      C32    4 N14  C33  C37  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C32  C36  H37 H37A
CONECT     CL38    1 C4
CONECT     CL39    1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN30    1 N30
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
END   
HET    NH5             77
HETNAM     NH5 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[
HETNAM   2 NH5 2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)e
HETNAM   3 NH5 thyl]amino}ethyl)-beta-alaninamide
FORMUL      NH5    C29 H38 Cl2 N4 O4

RESIDUE   NH7     66
CONECT      C2     3 N1   N3   H2
CONECT      C7     4 C10  C21  C5   O8
CONECT      C10    3 C7   C11  O9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C41
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C31  C17
CONECT      C21    3 C7   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C25 CL27
CONECT      C31    3 C16  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      N1     3 C2   C5   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C7   N1   C4
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      O8     2 C7   HO8
CONECT      O9     2 C10  C17
CONECT      C17    3 C12  C16  O9
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT     CL27    1 C24
CONECT      C36    3 C31  C35  H36
CONECT      C41    3 C14  O42  N43
CONECT      O42    1 C41
CONECT      N43    3 C41  N44 HN43
CONECT      N44    3 N43  C45  C49
CONECT      C45    4 N44  C46  H45 H45A
CONECT      C46    4 C45  O47  H46 H46A
CONECT      O47    2 C46  C48
CONECT      C48    4 O47  C49  H48 H48A
CONECT      C49    4 N44  C48  H49 H49A
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO8    1 O8
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H36    1 C36
CONECT     HN43    1 N43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
END   
HET    NH7             66
HETNAM     NH7 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5
HETNAM   2 NH7 -yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-ca
HETNAM   3 NH7 rboxamide
FORMUL      NH7    C30 H27 Cl1 N4 O4

RESIDUE   NH8     53
CONECT      C2     3 N1   N3   H2
CONECT      C7     4 C10  C21  C5   O8
CONECT      C10    3 C7   C11  O9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N41
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C31  C17
CONECT      C21    3 C7   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C27  C23  C25
CONECT      C27    2 C24  N28
CONECT      C31    3 C16  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C37
CONECT      N1     3 C2   C5   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C7   N1   C4
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      O8     2 C7   HO8
CONECT      O9     2 C10  C17
CONECT      C17    3 C12  C16  O9
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N28    1 C27
CONECT      C36    3 C31  C35  H36
CONECT      C37    2 C35  N38
CONECT      N38    1 C37
CONECT      N41    3 C14  O42  O43
CONECT      O42    1 N41
CONECT      O43    1 N41
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO8    1 O8
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H36    1 C36
END   
HET    NH8             53
HETNAM     NH8 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol
HETNAM   2 NH8 -5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
FORMUL      NH8    C27 H17 N5 O4

RESIDUE   NHB     41
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    2 C10  C6
CONECT      C6     3 C7   N11  C4
CONECT      C4     3 C6   S5   C3
CONECT      S5     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S5   C2   S12
CONECT      S12    4 C1   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  C16  C17
CONECT      C16    4 N15 H161 H162 H163
CONECT      C17    3 N15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C19  C21  C23
CONECT      C23    3 C20  O25  N24
CONECT      O25    1 C23
CONECT      N24    3 C23  O26  H24
CONECT      O26    2 N24  H26
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H24    1 N24
CONECT      H26    1 O26
END   
HET    NHB             41
HETNAM     NHB N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL
HETNAM   2 NHB }AMINO)BENZAMIDE
FORMUL      NHB    C17 H15 N3 O4 S2

RESIDUE   NHC     29
CONECT      O2     1 C8
CONECT      C8     3 O2   O4   C3
CONECT      O4     2 C8   HO4
CONECT      C3     4 C8   C7   C4   C2
CONECT      C7     4 C3   H7   H7A  H7B
CONECT      C4     4 C3   C10  C9   C6
CONECT      C10    4 C4   H10 H10A H10B
CONECT      C9     3 C4   O3   O5
CONECT      O3     1 C9
CONECT      O5     2 C9   HO5
CONECT      C2     4 C3   C1   O1   H2
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C5     4 C1   C6   H5   H5A
CONECT      C6     4 C4   C5   O1   H6
CONECT      O1     2 C2   C6
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
END   
HET    NHC             29
HETSYN     NHC Cantharidic acid
HETNAM     NHC (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2
HETNAM   2 NHC ,3-dicarboxylic acid
FORMUL      NHC    C10 H14 O5

RESIDUE   NHD     70
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  O6A  N1A
CONECT      O6A    2 C6A  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H6A    1 O6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    NHD             70
HETNAM     NHD NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
FORMUL      NHD    C21 H26 N6 O15 P2

RESIDUE   NHE     30
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  C6'  N   HC'1
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      N      3 C1'  C1   HN
CONECT      C1     4 N    C2  HC11 HC12
CONECT      C2     4 C1   S   HC21 HC22
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC'1    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HN     1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HO3    1 O3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    NHE             30
HETSYN     NHE N-CYCLOHEXYLTAURINE; CHES
HETNAM     NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID
FORMUL      NHE    C8 H17 N1 O3 S1

RESIDUE   NHF     21
CONECT      O4     2 C4   HO4
CONECT      C6     4 C5   O6   H6   H6A
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     4 O4   C5   C3   H4
CONECT      O3     2 C3   HO3
CONECT      C3     4 C4   O3   C2   H3
CONECT      C2     3 C3   C1   O2
CONECT      C1     4 C2   O5   H1   H1A
CONECT      O2     1 C2
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO6    1 O6
END   
HET    NHF             21
HETNAM     NHF 1,5-anhydro-D-fructose
FORMUL      NHF    C6 H10 O5

RESIDUE   NHG     28
CONECT      CW2    3 CW3  CW1  HW2
CONECT      CW3    3 CW2  CW7  CW4
CONECT      CW7    4 CW3  CK2  CW9  CW8
CONECT      CK2    4 CW7 HK21 HK22 HK23
CONECT      CW9    4 CW7  CK1 HW91 HW92
CONECT      CK1    4 CW9  NW2 HK11 HK12
CONECT      NW2    3 CK1  CW8  HA
CONECT      CW8    4 CW7  NW2  NW1  HW8
CONECT      NW1    3 CW8  CW4  HW1
CONECT      CW4    3 CW3  NW1  CW5
CONECT      CW5    3 CW4  CW6  HW5
CONECT      CW6    3 CW5  CW1  HW6
CONECT      CW1    3 CW2  CW6  OW1
CONECT      OW1    2 CW1  HB
CONECT      HW2    1 CW2
CONECT     HK21    1 CK2
CONECT     HK22    1 CK2
CONECT     HK23    1 CK2
CONECT     HW91    1 CW9
CONECT     HW92    1 CW9
CONECT      HW8    1 CW8
CONECT     HK11    1 CK1
CONECT     HK12    1 CK1
CONECT      HA     1 NW2
CONECT      HW1    1 NW1
CONECT      HW5    1 CW5
CONECT      HW6    1 CW6
CONECT      HB     1 OW1
END   
HET    NHG             28
HETNAM     NHG BIS-NORESEROLINE
FORMUL      NHG    C11 H14 N2 O1

RESIDUE   NHI     40
CONECT      C01    3 O01  O02  C19
CONECT      N01    3 C09  C12 HN01
CONECT      O01    1 C01
CONECT      N02    2 C12  C13
CONECT      O02    2 C01 HO02
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16 HN04
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H10
CONECT      C11    3 C06  O25  O26
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C01  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      O25    1 C11
CONECT      O26    2 C11 HO26
CONECT     HN01    1 N01
CONECT     HO02    1 O02
CONECT     HN04    1 N04
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO26    1 O26
END   
HET    NHI             40
HETNAM     NHI 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
FORMUL      NHI    C18 H14 N4 O4

RESIDUE   NHJ     41
CONECT      N01    3 C11  C12 HN01
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16 HN04
CONECT      N05    3 C23 HN05 HN0A
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  C23
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 N01  C06  C10
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C20  F25  F26  F27
CONECT      C23    3 N05  C08  O24
CONECT      O24    1 C23
CONECT      F25    1 C22
CONECT      F26    1 C22
CONECT      F27    1 C22
CONECT     HN01    1 N01
CONECT     HN04    1 N04
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    NHJ             41
HETNAM     NHJ 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)
HETNAM   2 NHJ amino]benzamide
FORMUL      NHJ    C18 H14 F3 N5 O1

RESIDUE   NHK     36
CONECT      O4     1 S1
CONECT      S1     4 O4   O3   N2   C3
CONECT      O3     1 S1
CONECT      N2     3 S1   C10  C8
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C9     3 C10  O1   N1
CONECT      O1     1 C9
CONECT      N1     3 C9   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C8     4 N2   C6   H8   H8A
CONECT      C6     4 C8   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C3     3 S1   C5   C1
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C4   H7
CONECT      C4     3 C7   C2   O5
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   H1
CONECT      O5     2 C4   C11
CONECT      C11    4 O5   H11 H11A H11B
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    NHK             36
HETNAM     NHK N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)
HETNAM   2 NHK sulfonyl]glycinamide
FORMUL      NHK    C11 H16 N2 O6 S1

RESIDUE   NHL     38
CONECT      C8     3 C7   C9   H8
CONECT      C7     3 C8   C3   H7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   HC2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C10
CONECT      C10    3 C4   C9   H10
CONECT      C9     3 C8   C10  C11
CONECT      C11    4 C9   CG  H111 H112
CONECT      CG     4 C11  CD   CB   HG
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD   HE2
CONECT      OE1    1 CD
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   N    C    H15
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      HC2    1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HG     1 CG
CONECT      HE2    1 OE2
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      H15    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    NHL             38
HETSYN     NHL GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID
HETNAM     NHL (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID
FORMUL      NHL    C16 H17 N1 O4

RESIDUE   NHM    128
CONECT      N6A    3 C6A HN61 HN62
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      CEM    4 CDM HEM1 HEM2 HEM3
CONECT      CAM    4 CBM  C9M HAM1 HAM2
CONECT      CBM    4 CAM  CCM HBM1 HBM2
CONECT      CCM    4 CBM  CDM HCM1 HCM2
CONECT      CDM    4 CEM  CCM HDM1 HDM2
CONECT      C9M    4 CAM  C8M H9M1 H9M2
CONECT      C8M    4 C9M  C7M H8M1 H8M2
CONECT      C7M    4 C8M  C6M H7M1 H7M2
CONECT      C6M    4 C7M  C5M H6M1 H6M2
CONECT      C2M    4 C3M  C1M H2M1 H2M2
CONECT      C3M    4 C2M  C4M H3M1 H3M2
CONECT      C4M    4 C3M  C5M H4M1 H4M2
CONECT      C5M    4 C6M  C4M H5M1 H5M2
CONECT      C1M    3 C2M  O1M  CP
CONECT      O1M    1 C1M
CONECT      CP     4 C1M  S1   HP1  HP2
CONECT      P3X    4 O7A  O8A  O9A  O3X
CONECT      O7A    2 P3X HO7A
CONECT      O8A    2 P3X HO8A
CONECT      O9A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      S1     2 CP   C2
CONECT      N4     3 C5   C3   HN4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11 H131 H132 H133
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    1 P1A
CONECT      O1A    2 P1A HO1A
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X  H1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      C3X    4 O3X  C4X  C2X  H3X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HO5A
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10  H10
CONECT      O10    2 C10  HOA
CONECT      C3     4 N4   C2   H31  H32
CONECT      C2     4 S1   C3   H21  H22
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HEM3    1 CEM
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H6M1    1 C6M
CONECT     H6M2    1 C6M
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HP1    1 CP
CONECT      HP2    1 CP
xxCONECT     HO7A    1 O7A
xxCONECT     HO8A    1 O8A
CONECT      HN4    1 N4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO1A    1 O1A
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3X    1 C3X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
xxCONECT     HO5A    1 O5A
CONECT      H10    1 C10
CONECT      HOA    1 O10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    NHM            128
HETNAM     NHM S-(2-OXO)PENTADECYLCOA
FORMUL      NHM    C36 H64 N7 O17 P3 S1

RESIDUE   NHN    113
CONECT      C1     4 C2   C9   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   O11
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 C1   O10  N15
CONECT      O10    1 C9
CONECT      O11    2 C6   C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C29
CONECT      N15    3 C9   C16  H15
CONECT      C16    4 N15  C17  C23  H16
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C17  C20 H181 H182
CONECT      C19    4 C17  C21 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      C23    3 C16  O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  C27
CONECT      C26    4 N25  C29 H261 H262
CONECT      C27    4 N25  C28  C30  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 O14  C26  C28  H29
CONECT      C30    3 C27  O31  N32
CONECT      O31    1 C30
CONECT      N32    3 C30  C33  H32
CONECT      C33    4 N32  C34  C38  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      O37    1 C38
CONECT      C38    3 C33  O37  C44
CONECT      O39    1 C44
CONECT      N40    3 C41  C44  H40
CONECT      C41    4 N40  C42 H411 H412
CONECT      C42    3 C41  O43  N45
CONECT      O43    1 C42
CONECT      C44    3 C38  O39  N40
CONECT      N45    3 C42  C46  H45
CONECT      C46    4 N45  C47  C53  H46
CONECT      C47    3 C46  C48  C49
CONECT      C48    3 C47  C50  H48
CONECT      C49    3 C47  C51  H49
CONECT      C50    3 C48  C52  H50
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C50  C51  H52
CONECT      C53    3 C46  O54  N55
CONECT      O54    1 C53
CONECT      N55    3 C53  C56  C57
CONECT      C56    4 N55 H561 H562 H563
CONECT      C57    4 N55 H571 H572 H573
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H32    1 N32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H40    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H45    1 N45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
END   
HET    NHN            113
HETNAM     NHN (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLA
HETNAM   2 NHN MINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)
HETNAM   3 NHN ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[
HETNAM   4 NHN 14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE
FORMUL      NHN    C42 H56 N6 O9

RESIDUE   NHO     89
CONECT      PA     4 O1A  O2A  O5'  OPP
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      OPP    2 PA   PN
CONECT      PN     4 OPP  O1N  O2N  O5B
CONECT      O1N    2 PN   H1N
CONECT      O2N    1 PN
CONECT      O5B    2 PN   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  H4
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  H5
CONECT      C1B    4 O4B  C2B  N1N  H1B
CONECT      N1N    3 C1B  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C4N    3 C3N  C5N  C5R
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      O5R    2 C5R  H1
CONECT      C5R    4 C4N  O5R  C4R  H5R
CONECT      C4R    3 C5R  O4R  C3R
CONECT      O4R    1 C4R
CONECT      C3R    4 C4R  C2R H3R1 H3R2
CONECT      C2R    4 C3R  N1R  C1R  H2R
CONECT      N1R    3 C2R H1R1 H1R2
CONECT      C1R    3 C2R  O1R  OR
CONECT      O1R    2 C1R  H1R
CONECT      OR     1 C1R
xxCONECT      H1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
xxCONECT      H1N    1 O1N
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H4     1 O3B
CONECT      H2B    1 C2B
CONECT      H5     1 O2B
CONECT      H1B    1 C1B
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H1     1 O5R
CONECT      H5R    1 C5R
CONECT     H3R1    1 C3R
CONECT     H3R2    1 C3R
CONECT      H2R    1 C2R
CONECT     H1R1    1 N1R
CONECT     H1R2    1 N1R
CONECT      H1R    1 O1R
END   
HET    NHO             89
HETNAM     NHO NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVAL
HETNAM   2 NHO INE
FORMUL      NHO    C26 H35 N8 O18 P2 1+

RESIDUE   NHP     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S1
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N1     3 C3  HN11 HN12
CONECT      S1     2 C2   C7
CONECT      C7     4 S1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   P1  H101 H102
CONECT      P1     4 C10  O1   O2   O3
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
END   
HET    NHP             32
HETNAM     NHP 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
FORMUL      NHP    C10 H16 N1 O3 P1 S1

RESIDUE   NHQ    127
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C6A    3 N6A  N1A  C5A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C6A  C4A  N7A
CONECT      N9A    3 C4A  C8A  C1X
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      CEM    4 CDM  N52 HEM1 HEM2
CONECT      CBM    4 CCM  N51 HBM1 HBM2
CONECT      CCM    4 CBM  CDM HCM1 HCM2
CONECT      CDM    4 CEM  CCM HDM1 HDM2
CONECT      C9M    4 C8M  N52 H9M1 H9M2
CONECT      C8M    4 C9M  C7M H8M1 H8M2
CONECT      C7M    4 C8M  N53 H7M1 H7M2
CONECT      C3M    4 C4M  N51 H3M1 H3M2
CONECT      C4M    4 C3M  C5M H4M1 H4M2
CONECT      C5M    4 C4M  N50 H5M1 H5M2
CONECT      C1M    3 O1M  CP   N50
CONECT      O1M    1 C1M
CONECT      CP     4 C1M  S1  HPC1 HPC2
CONECT      P3X    4 O7A  O8A  O9A  O3X
CONECT      O7A    2 P3X  H7A
CONECT      O8A    2 P3X  HA
CONECT      O9A    1 P3X
CONECT      O3X    2 P3X  C3X
CONECT      S1     2 CP   C2
CONECT      N4     3 C5   C3   H4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   N8  H7C1 H7C2
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      C13    4 C11 H131 H132 H133
CONECT      C11    4 C13  C14  C12  C10
CONECT      C14    4 C11 H141 H142 H143
CONECT      C12    4 C11  O6A H121 H122
CONECT      P1A    4 O2A  O1A  O3A  O5X
CONECT      O2A    2 P1A  HB
CONECT      O1A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      O5X    2 P1A  C5X
CONECT      C4X    4 O4X  C3X  C5X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 N9A  O4X  C2X  H1X
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X  HC
CONECT      C3X    4 O3X  C4X  C2X  H3X
CONECT      C5X    4 O5X  C4X H5X1 H5X2
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  H4A
CONECT      O5A    1 P2A
CONECT      O6A    2 C12  P2A
CONECT      C10    4 C9   C11  O10  H10
CONECT      O10    2 C10  HD
CONECT      C3     4 N4   C2  H3C1 H3C2
CONECT      C2     4 S1   C3  H2C1 H2C2
CONECT      N53    3 C7M H531 H532
CONECT      N52    3 CEM  C9M  H52
CONECT      N51    3 CBM  C3M  H51
CONECT      N50    3 C5M  C1M  H50
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT      H1X    1 C1X
CONECT     HEM1    1 CEM
CONECT     HEM2    1 CEM
CONECT     HDM1    1 CDM
CONECT     HDM2    1 CDM
CONECT      H52    1 N52
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HCM1    1 CCM
CONECT     HCM2    1 CCM
CONECT      H51    1 N51
CONECT     H9M1    1 C9M
CONECT     H9M2    1 C9M
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H50    1 N50
CONECT     HPC1    1 CP
CONECT     HPC2    1 CP
xxCONECT      H7A    1 O7A
CONECT      HA     1 O8A
CONECT      H3X    1 C3X
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 N4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HB     1 O2A
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4X    1 C4X
CONECT      H2X    1 C2X
CONECT      HC     1 O2X
xxCONECT      H4A    1 O4A
CONECT      HD     1 O10
END   
HET    NHQ            127
HETSYN     NHQ N1-ACETYLSPERMINE-S-COA
HETNAM     NHQ (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-T
HETNAM   2 NHQ HIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5
HETNAM   3 NHQ -(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETR
HETNAM   4 NHQ AHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      NHQ    C33 H62 N11 O17 P3 S1

RESIDUE   NHR     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HNA1 HNA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     2 C4   H4O
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 N1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C9     4 C10  C6   H91  H92
CONECT      C10    4 C9   CA1  C14 H101
CONECT      CA1    3 C10  OA1  OA2
CONECT      OA1    1 CA1
CONECT      C6     3 C7   C9   C5
CONECT      C5     3 C4A  C6   H5
CONECT      C16    3 C11  C15 H161
CONECT      C11    3 C16  C17  C12
CONECT      C17    3 C11  O17  N
CONECT      O17    1 C17
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C16  C14 H151
CONECT      N      3 C17  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE1
CONECT      OT     2 C    HOT
CONECT      OA2    2 CA1 HOA1
CONECT     HNA1    1 NA2
CONECT     HNA2    1 NA2
CONECT      H4O    1 O4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT      H5     1 C5
CONECT     H161    1 C16
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE1    1 OE2
CONECT      HOT    1 OT
CONECT     HOA1    1 OA2
END   
HET    NHR             57
HETSYN     NHR (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
HETNAM     NHR 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-E
HETNAM   2 NHR THYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
FORMUL      NHR    C23 H22 N4 O8

RESIDUE   NHS     57
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C14  CA1  H10
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CA1    3 C10  OA1  OA2
CONECT      OA1    2 CA1  HXT
CONECT      OA2    1 CA1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT      HXT    1 OA1
END   
HET    NHS             57
HETNAM     NHS 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
FORMUL      NHS    C23 H22 N4 O8

RESIDUE   NHT     32
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 N2   N1   S1
CONECT      C10    4 C9   H8   H11  H12
CONECT      N2     2 C2   C7
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HA
CONECT      O5     2 C1   C5
CONECT      N1     3 C7   C9   H13
CONECT      O6     2 C6   H6
CONECT      S1     2 C1   C7
CONECT      C9     4 C10  N1  H9C1 H9C2
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N1
END   
HET    NHT             32
HETNAM     NHT (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6
HETNAM   2 NHT ,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIO
HETNAM   3 NHT L
FORMUL      NHT    C9 H16 N2 O4 S1

RESIDUE   NHU     42
CONECT      N01    3 C09  C12 HN01
CONECT      N02    2 C12  C13
CONECT      N03    2 C12  C15
CONECT      N04    3 C13  C16 HN04
CONECT      C05    3 C06  C10  H05
CONECT      N05    3 C22 HN05 HN0A
CONECT      C06    3 C05  C07  C11
CONECT      N06    3 C11 HN06 HN0B
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C05  C09  H10
CONECT      C11    3 C06  N06  O25
CONECT      C12    3 N01  N02  N03
CONECT      C13    3 N02  N04  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N04  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  C22
CONECT      C22    3 N05  C21  O23
CONECT      O23    1 C22
CONECT      O25    1 C11
CONECT     HN01    1 N01
CONECT     HN04    1 N04
CONECT      H05    1 C05
CONECT     HN05    1 N05
CONECT     HN0A    1 N05
CONECT     HN06    1 N06
CONECT     HN0B    1 N06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    NHU             42
HETNAM     NHU 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)be
HETNAM   2 NHU nzamide
FORMUL      NHU    C18 H16 N6 O2

RESIDUE   NHV     42
CONECT      O6B    2 C6B  H6B
CONECT      C6B    4 O6B  C5B H6B1 H6B2
CONECT      C5B    4 C6B  C4B  N1B  H5B
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  HA
CONECT      C3B    4 C4B  O3B  C20  H3B
CONECT      O3B    2 C3B  HB
CONECT      O2B    2 C20  H2B
CONECT      N1B    3 C5B  C8B  C1B
CONECT      C8B    3 N1B  C7B  H8B
CONECT      C7B    3 C8B  N2B  C7
CONECT      N2B    3 C7B  C1B  HC
CONECT      C1B    3 N1B  N2B  C20
CONECT      C7     4 C7B  N1  H7C1 H7C2
CONECT      N1     3 C7   C1   H1
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C20    4 C3B  O2B  C1B  H20
CONECT      H6B    1 O6B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      HA     1 O4B
CONECT      H3B    1 C3B
CONECT      HB     1 O3B
CONECT      H20    1 C20
CONECT      H2B    1 O2B
CONECT      H8B    1 C8B
CONECT      HC     1 N2B
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H1     1 N1
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NHV             42
HETNAM     NHV (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(ph
HETNAM   2 NHV enylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]p
HETNAM   3 NHV yridin-4-ium
FORMUL      NHV    C15 H20 N3 O4 1+

RESIDUE   NHW    128
CONECT      S1     2 C2   CP
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   C10
CONECT      O9     1 C9
CONECT      CP     4 S1   C1M  HP   HPA
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  C12  C13  C14
CONECT      C12    4 C11  O6A  H12 H12A
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5X
CONECT      C1M    3 CP   O1M  C2M
CONECT      O1M    1 C1M
CONECT      C1X    4 C2X  O4X  N9A  H1X
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2M    4 C1M  C3M  H2M H2MA
CONECT      C2X    4 C1X  O2X  C3X  H2X
CONECT      O2X    2 C2X HO2X
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3M    4 C2M  C4M  H3M H3MA
CONECT      C3X    4 C2X  O3X  C4X  H3X
CONECT      O3X    2 C3X  P3X
CONECT      P3X    4 O3X  O7A  O8A  O9A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4M    4 C3M  C5M  H4M H4MA
CONECT      C4X    4 C3X  O4X  C5X  H4X
CONECT      O4X    2 C1X  C4X
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5M    4 C4M  C6M  H5M H5MA
CONECT      C5X    4 C4X  O5X  H5X H5XA
CONECT      O5X    2 P1A  C5X
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 C12  P2A
CONECT      C6M    4 C5M  C7M  H6M H6MA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3X HO7A
CONECT      C7M    4 C6M  C8M  H7M H7MA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    2 P3X HO8A
CONECT      C8M    4 C7M  C9M  H8M H8MA
CONECT      N9A    3 C1X  C4A  C8A
CONECT      O9A    1 P3X
CONECT      C9M    4 C8M  CAM  H9M H9MA
CONECT      CAM    4 C9M  CBM  HAM HAMA
CONECT      CBM    4 CAM  CCM  HBM HBMA
CONECT      CCM    4 CBM  CDM  HCM HCMA
CONECT      CDM    4 CCM  CEM  HDM HDMA
CONECT      CEM    4 CDM  HEM HEMA HEMB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      HP     1 CP
CONECT      HPA    1 CP
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H1X    1 C1X
CONECT     H2AA    1 C2A
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT      H3X    1 C3X
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT      H4X    1 C4X
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT      H5X    1 C5X
CONECT     H5XA    1 C5X
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6M    1 C6M
CONECT     H6MA    1 C6M
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT      H8A    1 C8A
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT      H9M    1 C9M
CONECT     H9MA    1 C9M
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT      HDM    1 CDM
CONECT     HDMA    1 CDM
CONECT      HEM    1 CEM
CONECT     HEMA    1 CEM
CONECT     HEMB    1 CEM
xxCONECT     HO2A    1 O2A
xxCONECT     HO4A    1 O4A
xxCONECT     HO7A    1 O7A
xxCONECT     HO8A    1 O8A
END   
HET    NHW            128
HETNAM     NHW 2-oxopentadecyl-CoA
FORMUL      NHW    C36 H64 N7 O17 P3 S1

RESIDUE   NHX     65
CONECT      C      3 O    CA   NAD
CONECT      N      3 CA   CAZ  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      NAD    3 C   HNAD HNAA
CONECT      OAF    1 CAX
CONECT      OAG    1 CAY
CONECT      OAH    1 CAZ
CONECT      OAI    2 NAT HOAI
CONECT      CAJ    3 CAK  CAM  HAJ
CONECT      CAK    3 CAJ  CAN  HAK
CONECT      CAL    3 CAO  CBA  HAL
CONECT      CAM    3 CAJ  CBB  HAM
CONECT      CAN    3 CAK  CBC  HAN
CONECT      CAO    3 CAL  CBB  HAO
CONECT      CAP    3 CBA  CBC  HAP
CONECT      CAQ    4 CAX  CBF  HAQ HAQA
CONECT      CAR    4 CBA  CBG  HAR HARA
CONECT      CAS    4 CBD  CBF  HAS HASA
CONECT      NAT    3 OAI  CAX HNAT
CONECT      NAV    3 CAY  CBG HNAV
CONECT      CAX    3 OAF  CAQ  NAT
CONECT      CAY    3 OAG  NAV  CBF
CONECT      CAZ    3 N    OAH  CBG
CONECT      CBA    3 CAL  CAP  CAR
CONECT      CBB    3 CAM  CAO  CBC
CONECT      CBC    3 CAN  CAP  CBB
CONECT      CBD    4 CAA  CAB  CAS  HBD
CONECT      CBF    4 CAQ  CAS  CAY  HBF
CONECT      CBG    4 CAR  NAV  CAZ  HBG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HOAI    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAT    1 NAT
CONECT     HNAV    1 NAV
CONECT      HBD    1 CBD
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
END   
HET    NHX             65
HETNAM     NHX N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano
HETNAM   2 NHX yl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide
FORMUL      NHX    C24 H32 N4 O5

RESIDUE   NHY      9
CONECT      O2     1 C
CONECT      C      3 O2   N2   N1
CONECT      N2     3 C   HN21 HN22
CONECT      N1     3 C    O1   HN1
CONECT      O1     2 N1   HO1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    NHY              9
HETSYN     NHY 1-HYDROXYUREA
HETNAM     NHY N-HYDROXYUREA
FORMUL      NHY    C1 H4 N2 O2

RESIDUE    NI      1
END   
HET    NI               1
HETNAM     NI  NICKEL (II) ION
FORMUL      NI     Ni1 2+

RESIDUE   NI0     63
CONECT      CAQ    4 CAO  NBD  H1   H2
CONECT      CAO    4 CAQ  NBC  H3   H4
CONECT      NBC    3 CAO  CAD  CAP
CONECT      CAD    4 NBC  H6   H7   H8
CONECT      CAP    4 NBC  CAR  H9   H10
CONECT      CAR    4 CAP  NBD  H11  H12
CONECT      NBD    3 CAQ  CAR  SBE
CONECT      SBE    4 NBD  OAF  OAG  CAV
CONECT      OAF    1 SBE
CONECT      OAG    1 SBE
CONECT      CAV    3 SBE  CAJ  CAH
CONECT      CAJ    3 CAV  CAY  H13
CONECT      CAH    3 CAV  CAI  H14
CONECT      CAI    3 CAH  CAX  H15
CONECT      CAX    3 CAI  OAU  CAY
CONECT      OAU    2 CAX  CAN
CONECT      CAN    4 OAU  CAK  H16  H5
CONECT      CAK    4 CAN  CAA  H17  H32
CONECT      CAA    4 CAK  H18  H19  H20
CONECT      CAY    3 CAJ  CAX  CAZ
CONECT      CAZ    3 CAY  NAS  NAT
CONECT      NAS    2 CAZ  CAW
CONECT      NAT    3 CAZ  CBB  H21
CONECT      CBB    3 NAT  OAE  CBA
CONECT      OAE    1 CBB
CONECT      CBA    3 CBB  CAM  CAW
CONECT      CAM    4 CBA  CAC  H22  H23
CONECT      CAC    4 CAM  H24  H25  H26
CONECT      CAW    3 NAS  CBA  CAL
CONECT      CAL    4 CAW  CAB  H27  H28
CONECT      CAB    4 CAL  H29  H30  H31
CONECT      H1     1 CAQ
CONECT      H2     1 CAQ
CONECT      H3     1 CAO
CONECT      H4     1 CAO
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAP
CONECT      H10    1 CAP
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAJ
CONECT      H14    1 CAH
CONECT      H15    1 CAI
CONECT      H16    1 CAN
CONECT      H17    1 CAK
CONECT      H18    1 CAA
CONECT      H19    1 CAA
CONECT      H20    1 CAA
CONECT      H21    1 NAT
CONECT      H22    1 CAM
CONECT      H23    1 CAM
CONECT      H24    1 CAC
CONECT      H25    1 CAC
CONECT      H26    1 CAC
CONECT      H27    1 CAL
CONECT      H28    1 CAL
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H5     1 CAN
CONECT      H32    1 CAK
END   
HET    NI0             63
HETNAM     NI0 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-p
HETNAM   2 NI0 ropoxyphenyl}pyrimidin-4(3H)-one
FORMUL      NI0    C22 H32 N4 O4 S1

RESIDUE   NI1      4
CONECT      NI     1 O1
CONECT      O1     3 NI  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    NI1              4
HETNAM     NI1 NICKEL ION, 1 WATER COORDINATED
FORMUL      NI1    H2 Ni1 O1 2+

RESIDUE   NI2      7
CONECT      NI     2 O1   O2
CONECT      O1     3 NI  HO11 HO12
CONECT      O2     3 NI  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    NI2              7
HETNAM     NI2 NICKEL (II) ION, 2 WATERS COORDINATED
FORMUL      NI2    H4 Ni1 O2 2+

RESIDUE   NI3     10
CONECT      NI     3 O1   O2   O3
CONECT      O1     3 NI  HO11 HO12
CONECT      O2     3 NI  HO21 HO22
CONECT      O3     3 NI  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    NI3             10
HETNAM     NI3 NICKEL (II) ION, 3 WATERS COORDINATED
FORMUL      NI3    H6 Ni1 O3 2+

RESIDUE   NI5     58
CONECT      CAP    4 CAN  NBC  H1   H2
CONECT      CAN    4 CAP  NBB  H3   H4
CONECT      NBB    3 CAN  CAB  CAO
CONECT      CAB    4 NBB  H6   H7   H8
CONECT      CAO    4 NBB  CAQ  H9   H10
CONECT      CAQ    4 CAO  NBC  H11  H12
CONECT      NBC    3 CAP  CAQ  SBD
CONECT      SBD    4 NBC  OAD  OAE  CAU
CONECT      OAD    1 SBD
CONECT      OAE    1 SBD
CONECT      CAU    3 SBD  CAH  CAF
CONECT      CAH    3 CAU  CAX  H13
CONECT      CAF    3 CAU  CAG  H14
CONECT      CAG    3 CAF  CAW  H15
CONECT      CAW    3 CAG  OAT  CAX
CONECT      OAT    2 CAW  CAK
CONECT      CAK    4 OAT  CAI  H16  H17
CONECT      CAI    4 CAK  CAA  H18  H19
CONECT      CAA    4 CAI  H20  H21  H22
CONECT      CAX    3 CAH  CAW  CAY
CONECT      CAY    3 CAX  NAR  NAS
CONECT      NAR    2 CAY  CAV
CONECT      CAV    3 NAR  CAL  CAZ
CONECT      CAL    4 CAV  CAJ  H23  H24
CONECT      CAJ    4 CAL  CAM  H25  H26
CONECT      CAM    4 CAJ  CAZ  H27  H28
CONECT      CAZ    3 CAV  CAM  CBA
CONECT      CBA    3 CAZ  OAC  NAS
CONECT      OAC    1 CBA
CONECT      NAS    3 CAY  CBA  H29
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 CAO
CONECT      H10    1 CAO
CONECT      H11    1 CAQ
CONECT      H12    1 CAQ
CONECT      H13    1 CAH
CONECT      H14    1 CAF
CONECT      H15    1 CAG
CONECT      H16    1 CAK
CONECT      H17    1 CAK
CONECT      H18    1 CAI
CONECT      H19    1 CAI
CONECT      H20    1 CAA
CONECT      H21    1 CAA
CONECT      H22    1 CAA
CONECT      H23    1 CAL
CONECT      H24    1 CAL
CONECT      H25    1 CAJ
CONECT      H26    1 CAJ
CONECT      H27    1 CAM
CONECT      H28    1 CAM
CONECT      H29    1 NAS
END   
HET    NI5             58
HETNAM     NI5 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl
HETNAM   2 NI5 }-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
FORMUL      NI5    C21 H28 N4 O4 S1

RESIDUE   NI7     48
CONECT      C1     4 C2   N17  C28  H1
CONECT      C2     4 C1   N3   C26  H2
CONECT      N3     3 C2   C5   C13
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O9   C10
CONECT      O9     2 C8   HO9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
CONECT      C13    3 N3   O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C1   C15  C18
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21 HO22
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C24  H25
CONECT      C26    4 C2   N27  H26 H26A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 C1   N27  H28 H28A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    NI7             48
HETNAM     NI7 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[
HETNAM   2 NI7 3,4-b]pyrazine-2,3-dione
FORMUL      NI7    C20 H21 N3 O4

RESIDUE   NI8     54
CONECT      C1     4 C2   N17  C28  H1
CONECT      C2     4 C1   N3   C26  H2
CONECT      N3     3 C2   C5   C13
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     3 C5   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 C8   O30  H9   H9A
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  H12
CONECT      C13    3 N3   O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C1   C15  C18
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21  O29  H22 H22A
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C24  H25
CONECT      C26    4 C2   N27  H26 H26A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 C1   N27  H28 H28A
CONECT      O29    2 C22 HO29
CONECT      O30    2 C9  HO30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
CONECT     HO30    1 O30
END   
HET    NI8             54
HETNAM     NI8 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-
HETNAM   2 NI8 pyrrolo[3,4-b]pyrazine-2,3-dione
FORMUL      NI8    C22 H25 N3 O4

RESIDUE   NI9     29
CONECT      C1     4 O2   C2   P1   P2
CONECT      O1     2 P2   HO1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   N    H21  H22
CONECT      O3     2 P2   HO3
CONECT      C3     3 N    C7   H3
CONECT      P1     4 C1   O4   O6   O7
CONECT      P2     4 C1   O1   O3   O5
CONECT      O4     2 P1   HO4
CONECT      O5     1 P2
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      N      3 C2   C3   C5
CONECT      F      1 C7
CONECT      C4     3 C6   C7   H4
CONECT      C5     3 N    C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 C3   F    C4
xxCONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
xxCONECT      HO3    1 O3
CONECT      H3     1 C3
xxCONECT      HO4    1 O4
xxCONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NI9             29
HETNAM     NI9 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM
FORMUL      NI9    C7 H11 F1 N1 O7 P2 1+

RESIDUE   NIA     35
CONECT      O8     2 P    HO8
CONECT      P      4 O8   O6   O7   O5'
CONECT      O6     1 P
CONECT      O7     2 P    HO7
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H1
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H2
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   N6   C4
CONECT      N6     3 C5  HN61 HN62
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   O72  O71
CONECT      O72    1 N7
CONECT      O71    1 N7
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H3
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H1'    1 C1'
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    NIA             35
HETSYN     NIA 4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE; NITRO AIR
HETNAM     NIA ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4
HETNAM   2 NIA -DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPH
HETNAM   3 NIA ATE
FORMUL      NIA    C8 H13 N4 O9 P1

RESIDUE   NIC     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   O7   H2
CONECT      C3     4 C2   C4   N6   H3
CONECT      O7     2 C2   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      N6     3 C3   O5   O6
CONECT      O5     1 N6
CONECT      O6     1 N6
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    NIC             20
HETNAM     NIC NITROISOCITRIC ACID
FORMUL      NIC    C5 H7 N1 O7

RESIDUE   NID     18
CONECT      C2     3 C7   C3   N
CONECT      C7     3 C2   C1   C6
CONECT      C1     3 C7   C9   H1
CONECT      C9     3 C1   C8   H9
CONECT      C8     3 C9   O1   C6
CONECT      O1     1 C8
CONECT      C6     3 C7   C8   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N      3 C2   ON1  ON2
CONECT      ON1    1 N
CONECT      ON2    1 N
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NID             18
HETNAM     NID 4-NITRO-INDEN-1-ONE
FORMUL      NID    C9 H5 N1 O3

RESIDUE   NIE     10
CONECT      N3     3 C2   O4   O5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 N3   C1   H2   H2A
CONECT      O4     1 N3
CONECT      O5     1 N3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    NIE             10
HETNAM     NIE nitroethane
FORMUL      NIE    C2 H5 N1 O2

RESIDUE   NIF     33
CONECT      C1     3 N1   S1   C6
CONECT      N1     2 C1   N2
CONECT      O1     1 C5
CONECT      S1     2 C1   C2
CONECT      C2     3 S1   N2   N3
CONECT      N2     3 N1   C2   C5
CONECT      C3     3 N3   C4   N5
CONECT      N3     2 C2   C3
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C9   C10  HN4
CONECT      C5     3 O1   N2   C4
CONECT      N5     3 C3   C8   C11
CONECT      C6     4 C1   C7   H6   H6A
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 N5   C9   H8   H8A
CONECT      C9     4 N4   C8   H9   H9A
CONECT      C10    4 N4   C11  H10 H10A
CONECT      C11    4 N5   C10  H11 H11A
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    NIF             33
HETNAM     NIF 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]py
HETNAM   2 NIF rimidin-5-one
FORMUL      NIF    C11 H15 N5 O1 S1

RESIDUE   NIG     22
CONECT      O1     1 C
CONECT      NF     2 CF   HNF
CONECT      CF     3 NF   N    HF
CONECT      N      3 CF   CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      C      3 O1   CA   O2
CONECT      O2     2 C    HO2
CONECT      HNF    1 NF
CONECT      HF     1 CF
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
END   
HET    NIG             22
HETSYN     NIG N-FORMIMINO-L-GLUTAMATE
HETNAM     NIG N-(IMINOMETHYL)-L-GLUTAMIC ACID
FORMUL      NIG    C6 H10 N2 O4

RESIDUE   NIH     37
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O10
CONECT      C7     3 C5   N8   O9
CONECT      N8     3 C7   O11  H8
CONECT      O9     1 C7
CONECT      O10    1 C6
CONECT      O11    2 N8   H11
CONECT      N12    3 C2   C13  H12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C24
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C18  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    4 C16  F25  F26  F27
CONECT      F25    1 C24
CONECT      F26    1 C24
CONECT      F27    1 C24
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H11    1 O11
CONECT      H12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    NIH             37
HETSYN     NIH AZ12194344
HETNAM     NIH 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-O
HETNAM   2 NIH XO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE
FORMUL      NIH    C14 H10 F6 N4 O3

RESIDUE   NII     84
CONECT      O6     2 C30  HO6
CONECT      C30    4 O6   C29  H30 H30A
CONECT      C29    4 C30  C28  H29 H29A
CONECT      C28    4 C29  N3   H28 H28A
CONECT      N3     3 C28  C9   HN3
CONECT      C9     3 N3   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C14  C4
CONECT      C14    3 C7   O1   N2
CONECT      O1     1 C14
CONECT      N2     3 C14  C18  C13
CONECT      C18    4 N2   C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  N5   H20 H20A
CONECT      N5     3 C20  C24  C23
CONECT      C24    4 N5   H24 H24A H24B
CONECT      C23    4 N5   H23 H23A H23B
CONECT      C13    3 N2   O4   C3
CONECT      O4     1 C13
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C10  O2   N1
CONECT      O2     1 C11
CONECT      N1     3 C11  C15  C12
CONECT      C15    4 N1   C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N4   H17 H17A
CONECT      N4     3 C17  C21  C22
CONECT      C21    4 N4   H21 H21A H21B
CONECT      C22    4 N4   H22 H22A H22B
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C12  C1
CONECT      C12    3 N1   C6   O3
CONECT      O3     1 C12
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C13  C4   C2
CONECT      C2     3 C3   C1   N6
CONECT      C1     3 C6   C2   H1
CONECT      N6     3 C2   C25  HN6
CONECT      C25    4 N6   C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  O5   H27 H27A
CONECT      O5     2 C27  HO5
CONECT      HO6    1 O6
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H1     1 C1
CONECT      HN6    1 N6
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HO5    1 O5
END   
HET    NII             84
HETNAM     NII 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxyprop
HETNAM   2 NII yl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-t
HETNAM   3 NII etrone
FORMUL      NII    C30 H42 N6 O6

RESIDUE   NIK     16
CONECT      O1     3 NI   H11  H12
CONECT      O2     3 NI   H21  H22
CONECT      O3     3 NI   H31  H32
CONECT      O4     3 NI   H41  H42
CONECT      O5     3 NI   H51  H52
CONECT      H11    1 O1
CONECT      H12    1 O1
CONECT      H21    1 O2
CONECT      H22    1 O2
CONECT      H31    1 O3
CONECT      H32    1 O3
CONECT      H41    1 O4
CONECT      H42    1 O4
CONECT      H51    1 O5
CONECT      H52    1 O5
END   
HET    NIK             16
HETNAM     NIK PENTAAQUANICKEL
FORMUL      NIK    H10 Ni1 O5 2+

RESIDUE   NIL     61
CONECT      O17    1 C16
CONECT      C16    3 O17  N14  C18
CONECT      N14    3 C16  C11 HN14
CONECT      C11    3 N14  C9   C12
CONECT      C9     3 C11  C8   H9
CONECT      C8     3 C9   N51  C6
CONECT      N51    3 C8   C56  C52
CONECT      C56    3 N51  C55  H56
CONECT      C55    3 C56  C58  N54
CONECT      C58    4 C55  H58 H58A H58B
CONECT      N54    2 C55  C52
CONECT      C52    3 N51  N54  H52
CONECT      C6     3 C8   C5   H6
CONECT      C12    3 C11  C5   H12
CONECT      C5     3 C6   C12  C2
CONECT      C2     4 C5   F4   F3   F1
CONECT      F4     1 C2
CONECT      F3     1 C2
CONECT      F1     1 C2
CONECT      C18    3 C16  C25  C19
CONECT      C25    3 C18  C23  H25
CONECT      C23    3 C25  C22  H23
CONECT      C22    3 C23  C27  C21
CONECT      C27    4 C22  H27 H27A H27B
CONECT      C21    3 C22  C19  N31
CONECT      C19    3 C18  C21  H19
CONECT      N31    3 C21  C33 HN31
CONECT      C33    3 N31  N40  N34
CONECT      N40    2 C33  C38
CONECT      C38    3 N40  C36  H38
CONECT      C36    3 C38  C35  H36
CONECT      C35    3 C36  N34  C41
CONECT      N34    2 C33  C35
CONECT      C41    3 C35  C49  C42
CONECT      C49    3 C41  C47  H49
CONECT      C47    3 C49  C45  H47
CONECT      C45    3 C47  N44  H45
CONECT      N44    2 C45  C42
CONECT      C42    3 C41  N44  H42
CONECT     HN14    1 N14
CONECT      H9     1 C9
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H52    1 C52
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H19    1 C19
CONECT     HN31    1 N31
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H49    1 C49
CONECT      H47    1 C47
CONECT      H45    1 C45
CONECT      H42    1 C42
END   
HET    NIL             61
HETSYN     NIL 4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluorom
HETSYN   2 NIL ethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]be
HETSYN   3 NIL nzamide
HETNAM     NIL Nilotinib
FORMUL      NIL    C28 H22 F3 N7 O1

RESIDUE   NIM     33
CONECT      O4     1 N2
CONECT      N2     3 O4   O3   C5
CONECT      O3     1 N2
CONECT      C5     3 N2   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C7
CONECT      N1     3 C2   S1   HN1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     4 S1  H11A H12A H13A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O5
CONECT      O5     2 C7   C8
CONECT      C8     3 O5   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN1    1 N1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    NIM             33
HETSYN     NIM NIMESULIDE
HETNAM     NIM 4-NITRO-2-PHENOXYMETHANESULFONANILIDE
FORMUL      NIM    C13 H12 N2 O5 S1

RESIDUE   NIN     16
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      H1     1 C1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C6
END   
HET    NIN             16
HETNAM     NIN DINITROPHENYLENE
FORMUL      NIN    C6 H4 N2 O4

RESIDUE   NIO     14
CONECT      N      2 C1   C5
CONECT      C1     3 N    C2   H1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N    C4   H5
CONECT      C6     3 C2   O1   O2
CONECT      O1     1 C6
CONECT      O2     2 C6   HO2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
END   
HET    NIO             14
HETNAM     NIO NICOTINIC ACID
FORMUL      NIO    C6 H5 N1 O2

RESIDUE   NIP     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   I5   C6
CONECT      I5     1 C5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O15  O16
CONECT      O15    1 C15
CONECT      O16    1 C15
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NIP             39
HETNAM     NIP 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPRO
HETNAM   2 NIP IC ACID ANION
FORMUL      NIP    C14 H16 I1 N2 O6 1-

RESIDUE   NIQ     41
CONECT      NAM    3 CAL  CAN HNAM
CONECT      CAL    3 NAM  CAH  CAK
CONECT      CAH    3 CAL  NAI  NAG
CONECT      NAI    3 CAH HAI1 HAI2
CONECT      CAK    3 CAL  OAQ  NAJ
CONECT      OAQ    1 CAK
CONECT      NAJ    3 CAK  CAF  HAJ
CONECT      CAF    3 NAJ  OAE  NAG
CONECT      OAE    1 CAF
CONECT      NAG    3 CAH  CAF  CAD
CONECT      CAD    4 NAG  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAP    4 CAO  CAS HAP1 HAP2
CONECT      CAS    4 CAP  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAN HAR1 HAR2
CONECT      CAN    4 NAM  CAO  CAR  HAN
CONECT      HAN    1 CAN
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
CONECT      HAJ    1 NAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HNAM    1 NAM
END   
HET    NIQ             41
HETNAM     NIQ 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3
HETNAM   2 NIQ H)-dione
FORMUL      NIQ    C13 H22 N4 O2

RESIDUE   NIR     35
CONECT      N1     3 C6  H1N1 H1N2
CONECT      C4     4 C5   N9   H4   H41
CONECT      C5     4 C4   C6   C4N  H55
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C8     4 N9   C5N  H8   H81
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4N    3 C5   C5N  H4N
CONECT      O3'    2 C3'  HA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5N    3 C8   C4N  H5N
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H4     1 C4
CONECT      H41    1 C4
CONECT      H55    1 C5
CONECT      H8     1 C8
CONECT      H81    1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H3'    1 C3'
CONECT      H4N    1 C4N
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT      H5N    1 C5N
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    NIR             35
HETNAM     NIR 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLT
HETNAM   2 NIR ETRAHYDRO-2-FURANYL]PYRIDINIUM
FORMUL      NIR    C11 H18 N2 O4

RESIDUE   NIS     13
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C4   N3   H2
CONECT      C4     4 C2   H41  H42  H43
CONECT      N3     3 C2   O6   O5
CONECT      O6     1 N3
CONECT      O5     1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    NIS             13
HETNAM     NIS 2-NITROPROPANE
FORMUL      NIS    C3 H7 N1 O2

RESIDUE   NIT     16
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   ON1  ON2
CONECT      ON1    1 N4
CONECT      ON2    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    NIT             16
HETSYN     NIT PARANITROANILINE
HETNAM     NIT 4-NITROANILINE
FORMUL      NIT    C6 H6 N2 O2

RESIDUE   NIU     44
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD5
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CA5  CD4 HD51 HD52
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
END   
HET    NIU             44
HETNAM     NIU 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEP
HETNAM   2 NIU TA[B]PYRAN-2-ONE
FORMUL      NIU    C19 H22 O3

RESIDUE   NIV     34
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   N2   C11
CONECT      N2     3 C4   C5   HN2
CONECT      C5     3 N2   O1   C6
CONECT      O1     1 C5
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N3   H9
CONECT      N3     2 C9   C10
CONECT      C10    3 C6   N3   N4
CONECT      N4     3 C10  C11  C13
CONECT      C11    3 C4   N4   N1
CONECT      N1     2 C1   C11
CONECT      C12    4 C3  H121 H122 H123
CONECT      C13    4 N4   C14  C15  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C13  C14 H151 H152
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    NIV             34
HETNAM     NIV NEVIRAPINE
FORMUL      NIV    C15 H14 N4 O1

RESIDUE   NIX     29
CONECT      N1     3 C2   C8A  C1E
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C1L
CONECT      C4     3 C3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   C9
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C1E    4 N1   C2E HE11 HE21
CONECT      C2E    4 C1E HE12 HE22 HE32
CONECT      C1L    3 C3   O1L  O2L
CONECT      O1L    1 C1L
CONECT      O2L    2 C1L H2L1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HE11    1 C1E
CONECT     HE21    1 C1E
CONECT     HE12    1 C2E
CONECT     HE22    1 C2E
CONECT     HE32    1 C2E
CONECT     H2L1    1 O2L
END   
HET    NIX             29
HETNAM     NIX NALIDIXIC ACID
FORMUL      NIX    C12 H12 N2 O3

RESIDUE   NIY     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   NN
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      NN     3 CE1  O1   O2
CONECT      O1     1 NN
CONECT      O2     1 NN
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    NIY             26
HETNAM     NIY META-NITRO-TYROSINE
FORMUL      NIY    C9 H10 N2 O5

RESIDUE   NIZ     17
CONECT      C      3 C1   O1   N2
CONECT      C1     3 C    C2   C5
CONECT      N1     2 C3   C4
CONECT      O1     1 C
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C    N3   H6
CONECT      C3     3 N1   C2   H3
CONECT      N3     3 N2   HN3  H7
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 N2
CONECT      H7     1 N3
END   
HET    NIZ             17
HETSYN     NIZ isonicotinic acid hydrazid
HETNAM     NIZ pyridine-4-carbohydrazide
FORMUL      NIZ    C6 H7 N3 O1

RESIDUE   NJ8     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   O17
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    2 C11  N20
CONECT     CL16    1 C9
CONECT      O17    2 C6  HO17
CONECT      N20    1 C15
CONECT      C21    4 C2   C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO17    1 O17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    NJ8             34
HETNAM     NJ8 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
FORMUL      NJ8    C16 H14 Cl1 N1 O2

RESIDUE   NJP     78
CONECT      O3     2 PA   PN
CONECT      PA     4 O3   O1A  O2A  O5B
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      N1A    2 C2A  C6A
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      C1D    4 N1N  C2D  O4D  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      O1N    1 PN
CONECT      O1X    1 P2B
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      P2B    4 O1X  O2B  O2X  O3X
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2N    3 N1N  C3N  H2N
CONECT      O2N    2 PN  HO2N
CONECT      O2X    2 P2B HO2X
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3N    3 C2N  C4N  C7N
CONECT      O3X    2 P2B HO3X
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PN   C5D
CONECT      C5N    3 C4N  C6N  O8N
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C6N    3 N1N  C5N  H6N
CONECT      N7A    2 C5A  C8A
CONECT      C7N    3 C3N  N7N  O7N
CONECT      N7N    3 C7N HN7N HN7A
CONECT      O7N    1 C7N
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8N    2 C5N HO8N
CONECT      N9A    3 C1B  C4A  C8A
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H1D    1 C1D
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2N    1 C2N
xxCONECT     HO2N    1 O2N
xxCONECT     HO2X    1 O2X
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
xxCONECT     HO3X    1 O3X
CONECT      H4B    1 C4B
CONECT      H4D    1 C4D
CONECT      H4N    1 C4N
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6N    1 C6N
CONECT     HN7N    1 N7N
CONECT     HN7A    1 N7N
CONECT      H8A    1 C8A
CONECT     HO8N    1 O8N
END   
HET    NJP             78
HETSYN     NJP 5-hydroxy-NADP
HETNAM     NJP 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      NJP    C21 H29 N7 O18 P3 1+

RESIDUE   NJQ     60
CONECT      C1     4 C2   C15  H1   H1A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   N8
CONECT      N8     3 C7   C28  HN8
CONECT      C9     3 C4   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9  HO11
CONECT      C15    3 C1   C20  C21
CONECT      C18    3 C19  C22  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C15  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      C28    3 N8   O29  C30
CONECT      O29    1 C28
CONECT      C30    3 C28  C32  N36
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  C37
CONECT      N36    2 C30  C35
CONECT      C37    4 C35  C41  H37 H37A
CONECT      C41    4 C37  C44  C45  H41
CONECT      C44    4 C41  C57  H44 H44A
CONECT      C45    4 C41  C48  H45 H45A
CONECT      C47    4 C48  C57  H47 H47A
CONECT      C48    4 C45  C47  H48 H48A
CONECT      C57    4 C44  C47  H57 H57A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT     HO11    1 O11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H57    1 C57
CONECT     H57A    1 C57
END   
HET    NJQ             60
HETNAM     NJQ 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl
HETNAM   2 NJQ }amino)benzoic acid
FORMUL      NJQ    C27 H28 N2 O3

RESIDUE    NK     15
CONECT      OAH    1 CAD
CONECT      CAD    3 OAH  CAA  HAD
CONECT      CAA    3 CAD  CAC  CAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAG    3 CAC  CAI  HAG
CONECT      CAI    3 CAG  CAE  HAI
CONECT      CAE    3 CAI  CAB  HAE
CONECT      CAB    3 CAA  CAE  OAF
CONECT      OAF    2 CAB  HAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAF    1 OAF
END   
HET    NK              15
HETNAM     NK  SALICYLALDEHYDE
FORMUL      NK     C7 H6 O2

RESIDUE   NK0     55
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 N3   C9   C10
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C13  C14
CONECT      O2     1 C22
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N1   C14
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C13  C15  HN4
CONECT      C5     3 C4   C6   C7
CONECT      N5     3 C22  C23  HN5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 O1   C5   C8
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 N1   C8   H9
CONECT      C10    3 N1   C11  C13
CONECT      C11    3 C8   C10  C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    3 N2   N4   C10
CONECT      C14    3 N2   N3   H14
CONECT      C15    3 N4   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  C21
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 O2   N5   C17
CONECT      C23    4 N5   C24  C25  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C23  C24  H25 H25A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    NK0             55
HETNAM     NK0 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl
HETNAM   2 NK0 )amino]-N-cyclopropyl-4-methylbenzamide
FORMUL      NK0    C25 H23 N5 O2

RESIDUE   NK1     27
CONECT      O7     2 C7   HO7
CONECT      C7     4 O7   C6   C8   H7
CONECT      C6     4 C7   C5   S1   H6
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     3 C6   C2   C9
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C7   C9   O8   H8
CONECT      O8     2 C8   HO8
CONECT      HO7    1 O7
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
END   
HET    NK1             27
HETNAM     NK1 (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRI
HETNAM   2 NK1 OL
FORMUL      NK1    C8 H15 O3 S1 1+

RESIDUE   NK2     26
CONECT      O7     2 C7   HO7
CONECT      C7     4 O7   C6   C8   H7
CONECT      C6     4 C7   C5   S1   H6
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   S1   H21  H22
CONECT      S1     3 C6   C2   C9
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C7   C9   O8   H8
CONECT      O8     2 C8   HO8
CONECT      HO7    1 O7
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
END   
HET    NK2             26
HETNAM     NK2 (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL
FORMUL      NK2    C8 H15 O2 S1 1+

RESIDUE   NK7     67
CONECT      C1     4 C2   C5   N6   H1
CONECT      C2     4 C1   C3   N21  H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C1   N4   H5   H5A
CONECT      N6     3 C1   C7   HN6
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C38
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C15  C23  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C24
CONECT      C17    4 C16  F18  F19  F20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      F20    1 C17
CONECT      N21    3 C2   C22  S27
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    3 C14  C22  C25
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      C26    3 N36  O37  C42
CONECT      S27    4 N21  O28  O29  C30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      C30    3 S27  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C42  H32
CONECT      C34    3 C35  C42  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C26 HN36 HN3A
CONECT      O37    1 C26
CONECT      C38    4 C11  F39  F40  F41
CONECT      F39    1 C38
CONECT      F40    1 C38
CONECT      F41    1 C38
CONECT      C42    3 C26  C32  C34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
END   
HET    NK7             67
HETNAM     NK7 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoro
HETNAM   2 NK7 methyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
FORMUL      NK7    C27 H26 F6 N4 O3 S1

RESIDUE   NK8     68
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   F5   F6   F7
CONECT      F5     1 C4
CONECT      F6     1 C4
CONECT      F7     1 C4
CONECT      C8     3 C3   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  S13  C25
CONECT      S13    4 N12  C14  O23  O24
CONECT      C14    3 S13  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18 HN20 HN2A
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      O23    1 S13
CONECT      O24    1 S13
CONECT      C25    4 N12  C26  C41  H25
CONECT      C26    4 C25  N27  C38  H26
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    3 C28  C30  C37
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  N34  O35
CONECT      N34    3 C33 HN34 HN3A
CONECT      O35    1 C33
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C29  C36  H37
CONECT      C38    4 C26  N40  H38 H38A
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 C25  N40  H41 H41A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT     H41A    1 C41
END   
HET    NK8             68
HETNAM     NK8 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl
HETNAM   2 NK8 }[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
FORMUL      NK8    C27 H28 F3 N5 O4 S1

RESIDUE   NK9     66
CONECT      C1     4 N2   C15  H1   H1A
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   N5   C15  H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C11
CONECT      O10    2 C9  HO10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  O13  C14
CONECT      O13    2 C12 HO13
CONECT      C14    3 C7   C12  H14
CONECT      C15    4 C1   C4   N16  H15
CONECT      N16    3 C15  S17  C29
CONECT      S17    4 N16  O18  O19  C20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      C20    3 S17  C21  C28
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  N25  O26
CONECT      N25    3 C24 HN25 HN2A
CONECT      O26    1 C24
CONECT      C27    3 C23  C28  H27
CONECT      C28    3 C20  C27  H28
CONECT      C29    4 N16  C30  H29 H29A
CONECT      C30    3 C29  C31  C39
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C38
CONECT      C34    4 C33  F35  F36  F37
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      F37    1 C34
CONECT      C38    3 C33  C39  H38
CONECT      C39    3 C30  C38  H39
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    NK9             66
HETNAM     NK9 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-
HETNAM   2 NK9 yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
FORMUL      NK9    C26 H27 F3 N4 O5 S1

RESIDUE   NKH     39
CONECT      CAR    4 OAQ HAR1 HAR2 HAR3
CONECT      OAQ    2 CAR  CAP
CONECT      CAP    3 OAQ  CAU  CAO
CONECT      CAU    3 CAP  CAT  HAU
CONECT      CAT    3 CAU  CL   CAS
CONECT      CL     1 CAT
CONECT      CAS    3 CAT  OAV  CAN
CONECT      OAV    2 CAS  CAX
CONECT      CAX    4 OAV HAX1 HAX2 HAX3
CONECT      CAN    3 CAS  CAO  HAN
CONECT      CAO    3 CAP  CAN  NAM
CONECT      NAM    3 CAO  CAK  HAM
CONECT      CAK    3 NAM  OAL  CAG
CONECT      OAL    1 CAK
CONECT      CAG    3 CAK  CAH  CAF
CONECT      CAH    3 CAG  NAI  CAC
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAE  HAJ
CONECT      CAE    3 CAJ  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAH  CAD  CAB
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAG  CAA  HAF
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT      HAU    1 CAU
CONECT      HAN    1 CAN
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAM    1 NAM
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
END   
HET    NKH             39
HETNAM     NKH N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
FORMUL      NKH    C18 H15 Cl1 N2 O3

RESIDUE   NKK     85
CONECT      CAW    3 CAV  OAX H1AW
CONECT      CBJ    3 CBI  CBK  HBJ
CONECT      CBI    3 CBJ  CBL  CBH
CONECT      CBL    3 CBI  CBM  HBL
CONECT      CBM    3 CBL  CBO  HBM
CONECT      CBO    3 CBM  CBN  HBO
CONECT      CBN    3 CBO  CBH  HBN
CONECT      CBH    3 CBI  CBN  CBG
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBK  HBF
CONECT      CBK    3 CBJ  CBF  CAA
CONECT      CAA    3 CBK  OAB  N
CONECT      OAB    1 CAA
CONECT      N      3 CAA  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   CE   H1D  H2D
CONECT      CE     4 CD   NZ   H1E  H2E
CONECT      NZ     3 CE  H1NZ H2NZ
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      NAL    3 C    CAM HNAL
CONECT      CAM    4 NAL  CAP  CAN  HAM
CONECT      CAP    4 CAM  CAQ H1AP H2AP
CONECT      CAQ    4 CAP  CAR H1AQ H2AQ
CONECT      CAR    4 CAQ  CAS H1AR H2AR
CONECT      CAS    4 CAR  NAT H1AS H2AS
CONECT      NAT    3 CAS H1AT H2AT
CONECT      CAN    3 CAM  OAO  NAU
CONECT      OAO    1 CAN
CONECT      NAU    3 CAN  CAV HNAU
CONECT      CAV    4 CAW  NAU  CAY  HAV
CONECT      OAX    1 CAW
CONECT      CAY    4 CAV  CAZ H1AY H2AY
CONECT      CAZ    4 CAY  CBA H1AZ H2AZ
CONECT      CBA    4 CAZ  NBB H1BA H2BA
CONECT      NBB    3 CBA  CBC HNBB
CONECT      CBC    3 NBB  NBE  NBD
CONECT      NBE    2 CBC H1BE
CONECT      NBD    3 CBC H1BD H2BD
CONECT     H1AW    1 CAW
CONECT      HBJ    1 CBJ
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBO    1 CBO
CONECT      HBN    1 CBN
CONECT      HBG    1 CBG
CONECT      HBF    1 CBF
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      H1E    1 CE
CONECT      H2E    1 CE
CONECT     H1NZ    1 NZ
CONECT     H2NZ    1 NZ
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT     H1AP    1 CAP
CONECT     H2AP    1 CAP
CONECT     H1AQ    1 CAQ
CONECT     H2AQ    1 CAQ
CONECT     H1AR    1 CAR
CONECT     H2AR    1 CAR
CONECT     H1AS    1 CAS
CONECT     H2AS    1 CAS
CONECT     H1AT    1 NAT
CONECT     H2AT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HAV    1 CAV
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     H1BA    1 CBA
CONECT     H2BA    1 CBA
CONECT     HNBB    1 NBB
CONECT     H1BE    1 NBE
CONECT     H1BD    1 NBD
CONECT     H2BD    1 NBD
END   
HET    NKK             85
HETNAM     NKK N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbam
HETNAM   2 NKK imidamido-1-formylbutyl]-L-lysinamide
FORMUL      NKK    C29 H44 N8 O4

RESIDUE   NKN     60
CONECT      OAA    2 PAC HOAA
CONECT      OAB    2 PAC HOAB
CONECT      PAC    4 OAA  OAB  OAD  OAF
CONECT      OAD    1 PAC
CONECT      OAE    1 CAK
CONECT      OAF    2 PAC  CAG
CONECT      CAG    4 OAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  OAY  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAE  OAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      OAY    2 CAH HOAY
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT     HOAY    1 OAY
xxCONECT     HOAA    1 OAA
xxCONECT     HOAB    1 OAB
END   
HET    NKN             60
HETSYN     NKN 14:0 LPA, myristoyl lysophosphatidic acid
HETNAM     NKN (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate
FORMUL      NKN    C17 H35 O7 P1

RESIDUE   NKO     66
CONECT      OAA    2 PAC HOAA
CONECT      OAB    2 PAC HOAB
CONECT      PAC    4 OAA  OAB  OAD  OAF
CONECT      OAD    1 PAC
CONECT      OAE    1 CAK
CONECT      OAF    2 PAC  CAG
CONECT      CAG    4 OAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  OBA  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAE  OAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      OBA    2 CAH HOBA
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT     HOBA    1 OBA
xxCONECT     HOAA    1 OAA
xxCONECT     HOAB    1 OAB
END   
HET    NKO             66
HETSYN     NKO 16:0 LPA, palmitoyl lysophosphatidic acid
HETNAM     NKO (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate
FORMUL      NKO    C19 H39 O7 P1

RESIDUE   NKP     70
CONECT      OAA    2 PAC HOAA
CONECT      OAB    2 PAC HOAB
CONECT      PAC    4 OAA  OAB  OAD  OAF
CONECT      OAD    1 PAC
CONECT      OAE    1 CAK
CONECT      OAF    2 PAC  CAG
CONECT      CAG    4 OAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  OBC  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAE  OAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      OBC    2 CAH HOBC
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HOBC    1 OBC
xxCONECT     HOAA    1 OAA
xxCONECT     HOAB    1 OAB
END   
HET    NKP             70
HETSYN     NKP 18:1 LPA, oleoyl lysophosphatidic acid
HETNAM     NKP (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-en
HETNAM   2 NKP oate
FORMUL      NKP    C21 H41 O7 P1

RESIDUE   NKQ     66
CONECT      OAA    2 PAC HOAA
CONECT      OAB    2 PAC HOAB
CONECT      PAC    4 OAA  OAB  OAD  OAF
CONECT      OAD    1 PAC
CONECT      OAE    1 CAK
CONECT      OAF    2 PAC  CAG
CONECT      CAG    4 OAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  OBC  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAE  OAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      OBC    2 CAH HOBC
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HOBC    1 OBC
xxCONECT     HOAA    1 OAA
xxCONECT     HOAB    1 OAB
CONECT     HAUA    1 CAU
END   
HET    NKQ             66
HETSYN     NKQ 18:3 LPA, 1-linolenoyl-lysophosphatidic acid
HETNAM     NKQ (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octa
HETNAM   2 NKQ deca-9,12,15-trienoate
FORMUL      NKQ    C21 H37 O7 P1

RESIDUE   NKR     72
CONECT      OAA    2 PAC HOAA
CONECT      OAB    2 PAC HOAB
CONECT      PAC    4 OAA  OAB  OAD  OAF
CONECT      OAD    1 PAC
CONECT      OAE    1 CAK
CONECT      OAF    2 PAC  CAG
CONECT      CAG    4 OAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  OBG  HAH
CONECT      CAI    4 CAH  OAJ  HAI HAIA
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    3 OAE  OAJ  CAL
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    3 CAY  CBA  HAZ
CONECT      CBA    3 CAZ  CBB  HBA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  HBF HBFA HBFB
CONECT      OBG    2 CAH HOBG
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT     HOBG    1 OBG
xxCONECT     HOAA    1 OAA
xxCONECT     HOAB    1 OAB
END   
HET    NKR             72
HETSYN     NKR 22:6 LPA, 1-docosahexaenoyl-lysophosphatidic acid
HETNAM     NKR (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16
HETNAM   2 NKR Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
FORMUL      NKR    C25 H39 O7 P1

RESIDUE   NKS     62
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      O8     2 C5   C9
CONECT      C9     3 O8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  C34
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O19
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C17  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  O23  C33
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  N25  C26
CONECT      N25    2 C21  C24
CONECT      C26    3 C24  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30 CL32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT     CL32    1 C29
CONECT      C33    4 C22  H33 H33A H33B
CONECT      C34    4 N11  C35  H34 H34A
CONECT      C35    3 C34  O36  O37
CONECT      O36    2 C35 HO36
CONECT      O37    1 C35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO36    1 O36
END   
HET    NKS             62
HETNAM     NKS N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]meth
HETNAM   2 NKS oxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
FORMUL      NKS    C28 H25 Cl1 N2 O6

RESIDUE   NKX     53
CONECT      CAA    4 CAD  HAA HAAA HAAB
CONECT      OAB    1 SAE
CONECT      OAC    1 SAI
CONECT      CAD    4 CAA  SAE  CAM  HAD
CONECT      SAE    4 OAB  CAD  CAF  OAK
CONECT      CAF    3 SAE  SAG  CAO
CONECT      SAG    2 CAF  CAH
CONECT      CAH    3 SAG  SAI  CAP
CONECT      SAI    4 OAC  CAH  NAJ  OAL
CONECT      NAJ    3 SAI HNAJ HNAA
CONECT      OAK    1 SAE
CONECT      OAL    1 SAI
CONECT      CAM    4 CAD  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  NAQ  HAN
CONECT      CAO    3 CAF  CAN  CAP
CONECT      CAP    3 CAH  CAO  HAP
CONECT      NAQ    3 CAN  CAR  CAU
CONECT      CAR    4 NAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  HAS HASA HASB
CONECT      OAT    1 CAU
CONECT      CAU    3 NAQ  OAT  OAV
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 OAV  CAY  HAW HAWA
CONECT      OAX    1 NBA
CONECT      CAY    4 CAW  OAZ  CBC  HAY
CONECT      OAZ    2 CAY  NBA
CONECT      NBA    3 OAX  OAZ  OBB
CONECT      OBB    1 NBA
CONECT      CBC    4 CAY  OBD  HBC HBCA
CONECT      OBD    2 CBC  NBE
CONECT      NBE    3 OBD  OBF  OBG
CONECT      OBF    1 NBE
CONECT      OBG    1 NBE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT     HNAJ    1 NAJ
CONECT     HNAA    1 NAJ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
END   
HET    NKX             53
HETNAM     NKX (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7
HETNAM   2 NKX -dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopy
HETNAM   3 NKX ran-4-yl]carbamate
FORMUL      NKX    C14 H20 N4 O12 S3

RESIDUE   NLA     24
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C1   C9  H101
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  O1   O2
CONECT      O1     1 C12
CONECT      O2     2 C12  H
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H      1 O2
END   
HET    NLA             24
HETNAM     NLA NAPHTHALEN-1-YL-ACETIC ACID
FORMUL      NLA    C12 H10 O2

RESIDUE   NLC     51
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HA
CONECT      C2     4 C1   N    C3   H2
CONECT      N      3 C2   C7   H
CONECT      C7     3 N    C8   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C10
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      C12    4 O12  C13  C10  H12
CONECT      O12    2 C12  HD
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  HC
CONECT      C14    4 C13  C15  O40  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      C10    4 O4   C12  O15  H10
CONECT      O16    2 C16  H16
CONECT      O15    2 C15  C10
CONECT      O40    2 C14  H40
CONECT      H1     1 C1
CONECT      HA     1 O1
CONECT      H2     1 C2
CONECT      H      1 N
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H12    1 C12
CONECT      HD     1 O12
CONECT      H13    1 C13
CONECT      HC     1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H10    1 C10
CONECT      H16    1 O16
CONECT      H40    1 O40
END   
HET    NLC             51
HETNAM     NLC 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALP
HETNAM   2 NLC HA-D-GLUCOPYRANOSE
FORMUL      NLC    C14 H25 N1 O11

RESIDUE   NLD     48
CONECT      O19    1 C15
CONECT      C15    3 O19  C16  O14
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O20  N21
CONECT      O14    2 C15  C13
CONECT      C13    4 O14  C7  H131 H132
CONECT      C7     4 C13  C6   C8   H7
CONECT      C6     4 C7   N2   C2   H6
CONECT      N2     3 C6   C10  C9
CONECT      C10    4 N2  H101 H102 H103
CONECT      C9     4 N2   C8  H91C H92C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C2     3 C6   C1   C3
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   C5
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      O20    1 C18
CONECT      N21    3 C18  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 N21
END   
HET    NLD             48
HETNAM     NLD NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE
FORMUL      NLD    C17 H25 N3 O3

RESIDUE   NLE     22
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    NLE             22
HETNAM     NLE NORLEUCINE
FORMUL      NLE    C6 H13 N1 O2

RESIDUE   NLG     24
CONECT      CA     4 C    CB   N2   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      C7     3 C8   O7   N2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O7     1 C7
CONECT      N2     3 CA   C7   H2
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      HE2    1 OE2
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 N2
END   
HET    NLG             24
HETNAM     NLG N-ACETYL-L-GLUTAMATE
FORMUL      NLG    C7 H11 N1 O5

RESIDUE   NLH     45
CONECT      OC     2 C    HOC
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   CW   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CW     4 CA   OA   OB   CZ
CONECT      OA     2 CW   HOA
CONECT      OB     2 CW   HOB
CONECT      CZ     4 CW   CJ   HZ   HZA
CONECT      CJ     4 CZ   CL   C    HJ
CONECT      CL     4 CJ   CX   HL   HLA
CONECT      CX     4 CL   CV   HX   HXA
CONECT      CV     4 CX   CY   HV   HVA
CONECT      CY     4 CV   HY   HYA  HYB
CONECT      C      3 OC   CJ   O
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HOA    1 OA
CONECT      HOB    1 OB
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HJ     1 CJ
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HV     1 CV
CONECT      HVA    1 CV
CONECT      HY     1 CY
CONECT      HYA    1 CY
CONECT      HYB    1 CY
CONECT      HOC    1 OC
END   
HET    NLH             45
HETNAM     NLH (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid
FORMUL      NLH    C13 H27 N1 O4

RESIDUE   NLI     53
CONECT      C01    4 C02  H01 H01A  H4
CONECT      C02    3 C01  C03  N19
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  C17
CONECT      N06    3 C05  C07  H6
CONECT      C07    4 N06  C08  H07 H07A
CONECT      C08    4 C07  F09  F10  C11
CONECT      F09    1 C08
CONECT      F10    1 C08
CONECT      C11    3 C08  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C05  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C02  C17  C20
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  O26  H25 H25A
CONECT      O26    2 C25  N27
CONECT      N27    3 O26  C28 HN27
CONECT      C28    3 N27  N29  N30
CONECT      N29    2 C28 HN29
CONECT      N30    3 C28 HN30 HN3A
CONECT     HN29    1 N29
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H4     1 C01
CONECT      H03    1 C03
CONECT      H6     1 N06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    NLI             53
HETSYN     NLI RWJ-671818
HETNAM     NLI N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-p
HETNAM   2 NLI henylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetam
HETNAM   3 NLI ide
FORMUL      NLI    C18 H23 F2 N7 O3

RESIDUE   NLK     42
CONECT      OC     2 C    HOC
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   CW   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   HE   HEA  HEB
CONECT      CW     3 CA   OA   CZ
CONECT      OA     1 CW
CONECT      CZ     4 CW   CJ   HZ   HZA
CONECT      CJ     4 CZ   CL   C    HJ
CONECT      CL     4 CJ   CX   HL   HLA
CONECT      CX     4 CL   CV   HX   HXA
CONECT      CV     4 CX   CY   HV   HVA
CONECT      CY     4 CV   HY   HYA  HYB
CONECT      C      3 OC   CJ   O
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HJ     1 CJ
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HX     1 CX
CONECT      HXA    1 CX
CONECT      HV     1 CV
CONECT      HVA    1 CV
CONECT      HY     1 CY
CONECT      HYA    1 CY
CONECT      HYB    1 CY
CONECT      HOC    1 OC
END   
HET    NLK             42
HETNAM     NLK (2R,5S)-5-amino-2-butyl-4-oxononanoic acid
FORMUL      NLK    C13 H25 N1 O3

RESIDUE   NLN     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NH2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      NH2    3 C   HH21 HH22
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    NLN             23
HETSYN     NLN 2-AMINO-HEXANOIC ACID AMIDE
HETNAM     NLN NORLEUCINE AMIDE
FORMUL      NLN    C6 H14 N2 O1

RESIDUE   NLO     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OH
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OH     2 C    C1
CONECT      C1     4 OH   H11  H12  H13
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    NLO             25
HETNAM     NLO O-METHYL-L-NORLEUCINE
FORMUL      NLO    C7 H15 N1 O2

RESIDUE   NLP     24
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      P      4 CA   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    NLP             24
HETSYN     NLP NORLEUCINE PHOSPHONATE
HETNAM     NLP (1-AMINO-PENTYL)-PHOSPHONIC ACID
FORMUL      NLP    C5 H14 N1 O3 P1

RESIDUE   NLQ     25
CONECT      OXT    2 C    HO
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   C6   H
CONECT      C6     3 N    O4   C7
CONECT      O4     1 C6
CONECT      C7     4 C6   H71  H72  H73
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   NE2  OE1
CONECT      NE2    3 CD  HE21 HE22
CONECT      OE1    1 CD
CONECT      HO     1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
END   
HET    NLQ             25
HETSYN     NLQ N-ACETYL-L-GLUTAMINE
HETNAM     NLQ N~2~-ACETYL-L-GLUTAMINE
FORMUL      NLQ    C7 H12 N2 O4

RESIDUE   NLT     59
CONECT      N      3 C1   CA   HN
CONECT      C1     3 N    OL   C2
CONECT      OL     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  OH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA   O    O2
CONECT      O      2 C    HO
CONECT      O2     1 C
CONECT      HN     1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HOH    1 OH
CONECT      HO     1 O
END   
HET    NLT             59
HETSYN     NLT (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOI
HETSYN   2 NLT C ACID, N-LAURYL-L-TYROSINE, N-LAUROYL-L-TYROSINE
HETNAM     NLT N-DODECANOYL-L-TYROSINE
FORMUL      NLT    C21 H33 N1 O4

RESIDUE   NLX     49
CONECT      O1     2 C3  HO11
CONECT      O2     2 C4   C5
CONECT      O3     1 C6
CONECT      O4     2 C14 HO41
CONECT      N1     4 C9   C16  C17  C20
CONECT      C1     3 C2   C11  H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 O1   C2   C4
CONECT      C4     3 O2   C3   C12
CONECT      C5     4 O2   C6   C13  H51
CONECT      C6     3 O3   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C14  H81  H82
CONECT      C9     4 N1   C10  C14  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C1   C10  C12
CONECT      C12    3 C4   C11  C13
CONECT      C13    4 C5   C12  C14  C15
CONECT      C14    4 O4   C8   C9   C13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      C17    4 N1   C18 H171 H172
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18 H191 H192
CONECT      C20    4 N1  H201 H202 H203
CONECT     HO11    1 O1
CONECT     HO41    1 O4
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    NLX             49
HETSYN     NLX N-METHYLNALOXONIUM
HETNAM     NLX (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2
HETNAM   2 NLX -PROPENYL)-MORPHINANIUM
FORMUL      NLX    C20 H24 N1 O4 1+

RESIDUE   NLY     24
CONECT      N      3 CB   CA   H1
CONECT      CB     4 N    CG   H3   H4
CONECT      CG     4 CB   CD   H5   H6
CONECT      CD     4 CG   CE   H7   H8
CONECT      CE     4 CD   NZ   H9   H10
CONECT      NZ     3 CE   H11  H12
CONECT      CA     4 N    C2   H14  H15
CONECT      C2     3 CA   O    OXT
CONECT      O      1 C2
CONECT      H1     1 N
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CG
CONECT      H6     1 CG
CONECT      H7     1 CD
CONECT      H8     1 CD
CONECT      H9     1 CE
CONECT      H10    1 CE
CONECT      H11    1 NZ
CONECT      H12    1 NZ
CONECT      H14    1 CA
CONECT      H15    1 CA
CONECT      OXT    2 C2   H2
CONECT      H2     1 OXT
END   
HET    NLY             24
HETNAM     NLY N-(4-aminobutyl)glycine
FORMUL      NLY    C6 H14 N2 O2

RESIDUE   NM1     82
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C51
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      C51    3 C11  O52  N53
CONECT      O52    1 C51
CONECT      N53    3 C51  C54  H53
CONECT      C54    4 N53 H541 H542 H543
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H53    1 N53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    NM1             82
HETSYN     NM1 AHA047
HETNAM     NM1 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETH
HETNAM   2 NM1 YL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMI
HETNAM   3 NM1 DE
FORMUL      NM1    C34 H37 N3 O7 S1

RESIDUE   NM2     26
CONECT      N1     4 C8   C2   C9   C10
CONECT      C8     4 N1  H81C H82C H83C
CONECT      O4     2 C5   H4
CONECT      C5     3 O4   O7   C6
CONECT      O7     1 C5
CONECT      C6     4 C5   C3  H61C H62C
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C9     4 N1  H91C H92C H93C
CONECT      C10    4 N1  H101 H102 H103
CONECT      C3     4 C6   C2  H31C H32C
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    NM2             26
HETNAM     NM2 3-CARBOXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM
FORMUL      NM2    C7 H16 N1 O2 1+

RESIDUE   NM7     29
CONECT      NAA    3 CAM HNAA HNAB
CONECT      NAB    3 CAN HNAC HNAD
CONECT      OAC    1 CAM
CONECT      OAD    1 CAN
CONECT      FAE    1 CAO
CONECT      CAF    3 CAH  CAO  HAF
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    3 CAQ  CAR  HAJ
CONECT      NAK    3 CAM  CAS HNAK
CONECT      SAL    2 CAQ  CAS
CONECT      CAM    3 NAA  OAC  NAK
CONECT      CAN    3 NAB  OAD  CAR
CONECT      CAO    3 FAE  CAF  CAG
CONECT      CAP    3 CAH  CAI  CAQ
CONECT      CAQ    3 CAJ  SAL  CAP
CONECT      CAR    3 CAJ  CAN  CAS
CONECT      CAS    3 NAK  SAL  CAR
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    NM7             29
HETNAM     NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carbox
HETNAM   2 NM7 amide
FORMUL      NM7    C12 H10 F1 N3 O2 S1

RESIDUE   NM8     74
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  CAT
CONECT      CAC    3 CAB  CAD  CAW
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAE  CAH  OAK
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  OAK  CAL
CONECT      OAK    2 CAG  CAJ
CONECT      CAL    3 CAJ  CAM  HAL
CONECT      CAM    3 CAL  CAN  SAQ
CONECT      CAN    3 CAM  NAO  OAR
CONECT      NAO    3 CAN  CAP HNAO
CONECT      CAP    3 NAO  SAQ  OAS
CONECT      SAQ    2 CAM  CAP
CONECT      OAR    1 CAN
CONECT      OAS    1 CAP
CONECT      CAT    3 CAB  CAU  CAX
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAC  CAV  HAW
CONECT      CAX    3 CAT  OAY  NAZ
CONECT      OAY    1 CAX
CONECT      NAZ    3 CAX HNAZ  C21
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAO    1 NAO
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HNAZ    1 NAZ
CONECT      C20    3 C21  C25  H12
CONECT      C21    3 NAZ  C20  C22
CONECT      C22    3 C21  C23  H13
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H14
CONECT      C25    3 C20  C24  C27
CONECT      C26    4 C23  F1   F2   F3
CONECT      F1     1 C26
CONECT      F2     1 C26
CONECT      F3     1 C26
CONECT      C27    4 C25  N3   H15  H16
CONECT      N3     3 C27  C28  C29
CONECT      C28    4 N3   C31  H17  H18
CONECT      C29    4 N3   C30  H19  H20
CONECT      C30    4 C29  N4   H21  H22
CONECT      N4     3 C30  C31  C32
CONECT      C31    4 C28  N4   H23  H24
CONECT      C32    4 N4   C33  H25  H26
CONECT      C33    4 C32  H27  H28  H29
CONECT      H12    1 C20
CONECT      H13    1 C22
CONECT      H14    1 C24
CONECT      H15    1 C27
CONECT      H16    1 C27
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 C29
CONECT      H20    1 C29
CONECT      H21    1 C30
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C33
END   
HET    NM8             74
HETSYN     NM8 (Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-
HETSYN   2 NM8 2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoro
HETSYN   3 NM8 methyl)phenyl)-1-naphthamide
HETNAM     NM8 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]f
HETNAM   2 NM8 uran-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trif
HETNAM   3 NM8 luoromethyl)phenyl}naphthalene-1-carboxamide
FORMUL      NM8    C33 H29 F3 N4 O4 S1

RESIDUE   NMA     41
CONECT      C4     3 C4A  C5   C3
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    C5A
CONECT      C5A    4 O4P  C5  H5A1 H5A2
CONECT      C5     3 C4   C5A  C6
CONECT      N1     2 C6   C2
CONECT      C6     3 C5   N1   H6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      N      3 C4A  C8   HN
CONECT      C8     4 N    C7   C9   C10
CONECT      C7     3 C8   O7   O8
CONECT      O7     1 C7
CONECT      O8     2 C7   HO8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      HN     1 N
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    NMA             41
HETSYN     NMA N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE
HETNAM     NMA N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL
HETNAM   2 NMA METHYL]-2-METHYLALANINE
FORMUL      NMA    C12 H19 N2 O7 P1

RESIDUE   NMB     75
CONECT      N01    3 S02  C07  C08
CONECT      S02    4 N01  N03  O15  O40
CONECT      N03    3 S02  C04  C23
CONECT      C04    4 N03  C05  C41  H04
CONECT      C05    4 C04  C06  O30  H05
CONECT      C06    4 C05  C07  O31  H06
CONECT      C07    4 N01  C06  C32  H07
CONECT      C08    4 N01  C09 H081 H082
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      O15    1 S02
CONECT      O16    2 C17  C41
CONECT      C17    3 O16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    4 N03  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C05  HO3
CONECT      O31    2 C06  HO1
CONECT      C32    4 C07  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    3 O33  C35  C39
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C34  C38  H39
CONECT      O40    1 S02
CONECT      C41    4 C04  O16 H411 H412
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO3    1 O30
CONECT      HO1    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    NMB             75
HETNAM     NMB 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THI
HETNAM   2 NMB ADIAZEPANE-4,5-DIOL
FORMUL      NMB    C32 H34 N2 O6 S1

RESIDUE   NMC     20
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    CX1 HCN1 HCN2
CONECT      CX1    4 CN   CX2  CX3 HCX1
CONECT      CX2    4 CX1  CX3 HC21 HC22
CONECT      CX3    4 CX1  CX2 HC31 HC32
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCX1    1 CX1
CONECT     HC21    1 CX2
CONECT     HC22    1 CX2
CONECT     HC31    1 CX3
CONECT     HC32    1 CX3
CONECT      HXT    1 OXT
END   
HET    NMC             20
HETNAM     NMC N-CYCLOPROPYLMETHYL GLYCINE
FORMUL      NMC    C6 H11 N1 O2

RESIDUE   NMD     72
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2'  C7B HN2'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  C11  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C11    4 N6A  C1  H111 H112
CONECT      C1     3 C11  C9   C2
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C2     3 C1   C3   H2
CONECT      C10    3 C9   C5   C4
CONECT      C5     3 C6   C10  H5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C10  C3   H4
CONECT      C7B    3 N2'  O7B  C6B
CONECT      O7B    1 C7B
CONECT      C6B    3 C7B  C5B  C1B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  O2M  C3B
CONECT      O2M    2 C4B  C2M
CONECT      C2M    4 O2M H2M1 H2M2 H2M3
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C1B    3 C6B  C2B  H1B
CONECT      C2B    3 C3B  C1B  O1M
CONECT      O1M    2 C2B  C1M
CONECT      C1M    4 O1M H1M1 H1M2 H1M3
CONECT      O5'    2 C5' HO5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5B    1 C5B
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HO5'    1 O5'
END   
HET    NMD             72
HETNAM     NMD N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-
HETNAM   2 NMD DEOXY-ADENOSINE
FORMUL      NMD    C30 H30 N6 O6

RESIDUE   NME      7
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    H1   H2   H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
END   
HET    NME              7
HETNAM     NME METHYLAMINE
FORMUL      NME    C1 H5 N1

RESIDUE   NMF     31
CONECT      F      1 C14
CONECT      C1     3 N1   O1   N2
CONECT      N1     3 C1   C5   C6
CONECT      O1     1 C1
CONECT      C2     3 N2   O2   C3
CONECT      N2     3 C1   C2   HN2
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C5
CONECT      O3     2 C13  HO3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 N1   C3   C11
CONECT      C6     4 N1   H6   H6A  H6B
CONECT      C11    4 C5   C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 O3   C12  H13 H13A
CONECT      C14    4 F    C12  H14 H14A
CONECT      HN2    1 N2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
END   
HET    NMF             31
HETNAM     NMF 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl
HETNAM   2 NMF -pyrimidine-2,4-dione
FORMUL      NMF    C10 H15 F1 N2 O3

RESIDUE   NMG     15
CONECT      CG     3 CD   O1   O2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ   HH2
CONECT      O1     2 CG   HO1
CONECT      O2     1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 O1
END   
HET    NMG             15
HETSYN     NMG N-[AMINO(IMINO)METHYL]GLYCINE
HETNAM     NMG GUANIDINO ACETATE
FORMUL      NMG    C3 H7 N3 O2

RESIDUE   NMH     27
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C4  HC51 HC52
CONECT      C4     4 C5   C3  HC41 HC42
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1   N    HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      N      3 C2   C    HN'
CONECT      C      3 N    O    HC'
CONECT      O      1 C
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HN'    1 N
CONECT      HC'    1 C
END   
HET    NMH             27
HETNAM     NMH (R)-N-(1-METHYL-HEXYL)-FORMAMIDE
FORMUL      NMH    C8 H17 N1 O1

RESIDUE   NML     12
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3   HN3
CONECT      C3     4 N3   H31  H32  H33
CONECT      HN3    1 N3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NML             12
HETNAM     NML N-METHYLACETAMIDE
FORMUL      NML    C3 H7 N1 O1

RESIDUE   NMM     29
CONECT      CAA    4 NH2 HAA1 HAA2 HAA3
CONECT      NH2    3 CAA  CZ   HH2
CONECT      CZ     3 NH2  NH1  NE
CONECT      NH1    2 CZ   HH1
CONECT      NE     3 CZ   CD   HE
CONECT      CD     4 NE   CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HH2    1 NH2
CONECT      HH1    1 NH1
CONECT      HE     1 NE
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    NMM             29
HETSYN     NMM L-NMMA
HETNAM     NMM (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic 
HETNAM   2 NMM acid
FORMUL      NMM    C7 H16 N4 O2

RESIDUE   NMN     38
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5R
CONECT      O1P    2 P   H1PO
CONECT      O2P    2 P   H2PO
CONECT      O5R    2 P    C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R H4RC
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R H3RC
CONECT      O3R    2 C3R H3RO
CONECT      C2R    4 C3R  O2R  C1R H2RC
CONECT      O2R    2 C2R H2RO
CONECT      C1R    4 O4R  C2R  N1  H1RC
CONECT      N1     3 C1R  C2   C6
CONECT      C2     3 N1   C3   HC2
CONECT      C3     3 C2   C7   C4
CONECT      C7     3 C3   O7   N7
CONECT      O7     1 C7
CONECT      N7     3 C7  HN71 HN72
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 N1   C5   HC6
xxCONECT     H1PO    1 O1P
xxCONECT     H2PO    1 O2P
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H4RC    1 C4R
CONECT     H3RC    1 C3R
CONECT     H3RO    1 O3R
CONECT     H2RC    1 C2R
CONECT     H2RO    1 O2R
CONECT     H1RC    1 C1R
CONECT      HC2    1 C2
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    NMN             38
HETSYN     NMN NICOTINAMIDE MONONUCLEOTIDE
HETNAM     NMN BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
FORMUL      NMN    C11 H16 N2 O8 P1 1+

RESIDUE   NMO      2
CONECT      N      1 O
CONECT      O      1 N
END   
HET    NMO              2
HETNAM     NMO NITROGEN MONOXIDE
FORMUL      NMO    N1 O1

RESIDUE   NMP     59
CONECT      S27    2 C26  H27
CONECT      C26    4 S27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  N23 H241 H242
CONECT      N23    3 C24  C20  H23
CONECT      C20    3 N23  O21  C19
CONECT      O21    1 C20
CONECT      C19    4 C20  C22  N18  H19
CONECT      C22    4 C19 H221 H222 H223
CONECT      N18    3 C19  C16  H18
CONECT      C16    3 N18  O17  C15
CONECT      O17    1 C16
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C6   H14
CONECT      C6     3 N14  O7   C5
CONECT      O7     1 C6
CONECT      C5     4 C6   N4   C8   H5
CONECT      N4     3 C5   C2   H4
CONECT      C2     3 N4   N3   N1
CONECT      N3     3 C2   H31  H32
CONECT      N1     2 C2   H1
CONECT      C8     4 C5   C9   C13  H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C8   C12 H131 H132
CONECT      H27    1 S27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 N23
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H18    1 N18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 N14
CONECT      H5     1 C5
CONECT      H4     1 N4
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    NMP             59
HETNAM     NMP 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO
HETNAM   2 NMP ]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
FORMUL      NMP    C17 H32 N6 O3 S1

RESIDUE   NMQ     39
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1   CA3
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
CONECT      CA3    4 NA3 HA31 HA32 HA33
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    NMQ             39
HETNAM     NMQ N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM 
HETNAM   2 NMQ TRIFLUORIDE
FORMUL      NMQ    C9 H13 Be1 F3 N2 O9 P2 1-

RESIDUE   NMS     47
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  O6'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O6'    2 C2'  C7'
CONECT      C7'    4 O6'  C8' H7'1 H7'2
CONECT      C8'    3 C7'  O8'  N9'
CONECT      O8'    1 C8'
CONECT      N9'    3 C8'  C10  H9'
CONECT      C10    4 N9' H101 H102 H103
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H9'    1 N9'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
xxCONECT     HOP3    1 OP3
END   
HET    NMS             47
HETNAM     NMS 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-
HETNAM   2 NMS BETA-D-RIBOFURANOSYL)THYMINE
FORMUL      NMS    C13 H20 N3 O10 P1

RESIDUE   NMT     46
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  O6'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O6'    2 C2'  C7'
CONECT      C7'    4 O6'  N8'  O7'  H7'
CONECT      N8'    3 C7'  C9'  H8'
CONECT      C9'    4 N8' H9'1 H9'2 H9'3
CONECT      O7'    2 C7'  H1
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H7'    1 C7'
CONECT      H8'    1 N8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      H1     1 O7'
END   
HET    NMT             46
HETNAM     NMT 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIB
HETNAM   2 NMT OFURANOSYL)THYMINE
FORMUL      NMT    C12 H20 N3 O10 P1

RESIDUE   NMU     11
CONECT      C1     3 O2   N3   N4
CONECT      O2     1 C1
CONECT      N3     3 C1  HN31 HN32
CONECT      N4     3 C1   C5   HN4
CONECT      C5     4 N4   H51  H52  H53
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    NMU             11
HETNAM     NMU N-METHYLUREA
FORMUL      NMU    C2 H6 N2 O1

RESIDUE   NMX     88
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A H61A H62A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1B
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    1 P3B
CONECT      O8A    2 P3B HOA8
CONECT      O9A    2 P3B HOA9
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP H121 H122
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H10
CONECT      OAP    2 CAP  HO1
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  C1I  H21  H22
CONECT      C1I    4 C2P  N1I HI11 HI12
CONECT      N1I    3 C1I  O1I  O2I
CONECT      O1I    1 N1I
CONECT      O2I    1 N1I
CONECT      H2A    1 C2A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H8A    1 C8A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H3B    1 C3B
xxCONECT     HOA8    1 O8A
xxCONECT     HOA9    1 O9A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOA5    1 O5A
CONECT     H121    1 CCP
CONECT     H122    1 CCP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT     HI11    1 C1I
CONECT     HI12    1 C1I
END   
HET    NMX             88
HETNAM     NMX NITROMETHYLDETHIA COENZYME A
FORMUL      NMX    C22 H37 N8 O18 P3

RESIDUE   NMY     88
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C10
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      C7     4 N7   C12  C8   H7
CONECT      N7     3 C7   H71  H72
CONECT      C12    4 C7   C11  O12  H12
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  C13
CONECT      C10    4 O1   C11  C9   H10
CONECT      C9     4 C10  N9   C8   H9
CONECT      N9     3 C9   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      C13    4 O11  C14  O16  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16  O18  H15
CONECT      C16    4 C15  O16  C17  H16
CONECT      O16    2 C13  C16
CONECT      C17    4 C16  O17 H171 H172
CONECT      C21    4 C20  C22  O21  H21
CONECT      C20    4 C21  C19  O20  H20
CONECT      C19    4 C20  C18  N23  H19
CONECT      C18    4 C19  O18  O22  H18
CONECT      O18    2 C15  C18
CONECT      C22    4 C21  O22  C23  H22
CONECT      O22    2 C18  C22
CONECT      C23    4 C22  N19 H231 H232
CONECT      N6     3 C6  HN61 HN62
CONECT      O14    2 C14 HO41
CONECT      O20    2 C20 HO22
CONECT      O21    2 C21 HO21
CONECT      O17    2 C17  H17
CONECT      O12    2 C12 HO12
CONECT      N19    3 C23 H191 H192
CONECT      N23    3 C19 HN31 HN32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H71    1 N7
CONECT      H72    1 N7
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H91    1 N9
CONECT      H92    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HO41    1 O14
CONECT     HO22    1 O20
CONECT     HO21    1 O21
CONECT      H17    1 O17
CONECT     HO12    1 O12
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT     HN31    1 N23
CONECT     HN32    1 N23
END   
HET    NMY             88
HETSYN     NMY MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN
HETNAM     NMY NEOMYCIN
FORMUL      NMY    C23 H46 N6 O13

RESIDUE   NN1     56
CONECT      C4     3 C6   C7   O3
CONECT      C5     4 S1   H51  H52  H53
CONECT      C6     3 C4   C9   CL1
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   C9   F1
CONECT      C15    4 C20  N4   C16  H15
CONECT      C17    4 C16  C18 H171 H172
CONECT      C20    4 C15  C21  C19  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C24  C23  S1
CONECT      C24    4 C22  C16 H241 H242
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   O3   C14
CONECT      C3     4 C2   H31  H32  H33
CONECT      O3     2 C4   C2
CONECT      C14    3 C2   O1   N4
CONECT      O1     1 C14
CONECT      N4     3 C15  C14  HN4
CONECT      C16    4 C15  C17  C24  H16
CONECT      C18    4 C17  C19  C23  H18
CONECT      C19    4 C20  C18 H191 H192
CONECT      C23    4 C22  C18 H231 H232
CONECT      S1     4 C5   C22  O2   O4
CONECT      O2     1 S1
CONECT      O4     1 S1
CONECT      C9     3 C6   C10  H9
CONECT      CL1    1 C6
CONECT      F1     1 C10
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN4    1 N4
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H9     1 C9
END   
HET    NN1             56
HETNAM     NN1 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7
HETNAM   2 NN1 S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
FORMUL      NN1    C21 H27 Cl1 F1 N1 O4 S1

RESIDUE   NN2     48
CONECT      C4     3 C5   C9   S10
CONECT      C5     3 C4   C6   N3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N3     2 C5   C2
CONECT      F21    1 C15
CONECT      C15    3 F21  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C22  C18
CONECT      C22    3 C19  O23  C1
CONECT      O23    2 C22 HO23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  N14
CONECT      N14    3 C18  C24  C27
CONECT      C24    4 N14  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C30  C29  H26
CONECT      C30    4 C26  C29 H301 H302
CONECT      C29    4 C26  C30 H291 H292
CONECT      C27    3 N14  O28  C1
CONECT      O28    1 C27
CONECT      C1     3 C22  C27  C2
CONECT      C2     3 N3   C1   N11
CONECT      N11    3 C2   S10 HN11
CONECT      S10    4 C4   N11  O13  O12
CONECT      O13    1 S10
CONECT      O12    1 S10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H20    1 C20
CONECT     HO23    1 O23
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN11    1 N11
END   
HET    NN2             48
HETNAM     NN2 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHI
HETNAM   2 NN2 ADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
FORMUL      NN2    C21 H18 F1 N3 O4 S1

RESIDUE   NN3     54
CONECT      C4     4 C5   C7   C3   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      C11    3 C10  C12  N14
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     3 O27  C1   N14
CONECT      C10    3 C11  C15  S9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S9   C16
CONECT      C3     4 C4   C2   H31  H32
CONECT      O27    1 C8
CONECT      C1     4 C6   C8   C2   H1
CONECT      C2     4 C3   C1  H21A H22A
CONECT      N14    3 C11  C8   C22
CONECT      C22    4 N14  C24  C23  H22
CONECT      C24    4 C22 H241 H242 H243
CONECT      C23    4 C22 H231 H232 H233
CONECT      C15    3 C10  O26  O25
CONECT      O26    1 C15
CONECT      O25    2 C15 HO25
CONECT      S9     2 C10  C13
CONECT      C16    3 C13  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H12    1 C12
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HO25    1 O25
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    NN3             54
HETNAM     NN3 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-
HETNAM   2 NN3 5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
FORMUL      NN3    C22 H27 N1 O3 S1

RESIDUE   NN4     58
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   C9   H5
CONECT      C6     4 C5   C1   H61  H62
CONECT      C7     4 C10  C1   H71  H72
CONECT      C8     4 C10  C3   H81  H82
CONECT      C10    4 C7   C8   C9   H10
CONECT      C15    3 O17  N11  C16
CONECT      C20    4 C16 H201 H202 H203
CONECT      C21    3 C22  C26  O18
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  O27  C23
CONECT      C26    3 C21  C25  H26
CONECT      C28    4 O27 H281 H282 H283
CONECT      O17    1 C15
CONECT      N11    3 C15  C9  HN11
CONECT      C9     4 C5   C10  N11  H9
CONECT      C3     4 C4   C8   C2   H3
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     4 C6   C7   C2   C12
CONECT      C12    3 C1   O14  N13
CONECT      O14    1 C12
CONECT      N13    3 C12 H131 H132
CONECT      C16    4 C15  C20  C19  O18
CONECT      C19    4 C16 H191 H192 H193
CONECT      O18    2 C21  C16
CONECT      C25    3 C24  C26  H25
CONECT      O27    2 C24  C28
CONECT      C23    3 C22  C24  H23
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN11    1 N11
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H25    1 C25
CONECT      H23    1 C23
END   
HET    NN4             58
HETNAM     NN4 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPA
HETNAM   2 NN4 NOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
FORMUL      NN4    C22 H30 N2 O4

RESIDUE   NNA    112
CONECT      C1     3 O2   N3   N18
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   HN3
CONECT      C4     4 N3   C5   C6   C10
CONECT      C5     4 C4   C7   H5   H5A
CONECT      C6     4 C4   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C6   C9   H8   H8A
CONECT      C9     4 C7   C8   H9   H9A
CONECT      C10    4 C4   S11  H10 H10A
CONECT      S11    4 C10  O12  O13  C14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    4 S11  C15  C16  C17
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      N18    3 C1   C19 HN18
CONECT      C19    4 N18  C20  C24  H19
CONECT      C20    4 C19  C21  C22  C23
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C20  H23 H23A H23B
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  C28
CONECT      C27    4 N26  C30  H27 H27A
CONECT      C28    4 N26  C29  C34  H28
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C27  C29  C31  H30
CONECT      C31    4 C29  C30  C32  C33
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    3 C28  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  C43  H37
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  H41 H41A H41B
CONECT      O42    2 C43 HO42
CONECT      C43    4 C37  O42  C49  H43
CONECT      O44    1 C49
CONECT      N45    3 C46  C49 HN45
CONECT      C46    4 N45  C47  C48  H46
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C46  C47  H48 H48A
CONECT      C49    3 C43  O44  N45
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     HN45    1 N45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
END   
HET    NNA            112
HETSYN     NNA Narlaprevir
HETNAM     NNA (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohe
HETNAM   2 NNA xyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyc
HETNAM   3 NNA lopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethy
HETNAM   4 NNA l-3-azabicyclo[3.1.0]hexane-2-carboxamide
FORMUL      NNA    C36 H63 N5 O7 S1

RESIDUE   NNB     37
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  BR2  C16
CONECT      BR2    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  N2
CONECT      N2     3 C12  C11  H2
CONECT      C11    3 N2   S1   O3
CONECT      S1     1 C11
CONECT      O3     2 C11  C10
CONECT      C10    4 O3   C9  H101 H102
CONECT      C9     4 C10  N1  H9C1 H9C2
CONECT      N1     3 C9   C8   C7
CONECT      C8     3 N1   O2   C2
CONECT      O2     1 C8
CONECT      C2     3 C8   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 N1   C1   O1
CONECT      O1     1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NNB             37
HETNAM     NNB O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-
HETNAM   2 NNB bromophenyl)thiocarbamate
FORMUL      NNB    C17 H13 Br1 N2 O3 S1

RESIDUE   NNC     37
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  N2
CONECT      N2     3 C12  C11  H2
CONECT      C11    3 N2   S1   O3
CONECT      S1     1 C11
CONECT      O3     2 C11  C10
CONECT      C10    4 O3   C9  H101 H102
CONECT      C9     4 C10  N1  H9C1 H9C2
CONECT      N1     3 C9   C7   C8
CONECT      C7     3 N1   O1   C1
CONECT      O1     1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C8
CONECT      C8     3 N1   C2   O2
CONECT      O2     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NNC             37
HETNAM     NNC O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-
HETNAM   2 NNC chlorophenyl)thiocarbamate
FORMUL      NNC    C17 H13 Cl1 N2 O3 S1

RESIDUE   NND     51
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   N1   H5
CONECT      C4     4 C5   O4   C31  H4
CONECT      O4     2 C4   HA
CONECT      O3     2 C31  H3
CONECT      C2     4 O2   C1   C31  H2
CONECT      O2     2 C2   HB
CONECT      N1     3 C5   C8   C1
CONECT      C8     4 N1   C7  H8C1 H8C2
CONECT      C7     4 C8   C9  H7C1 H7C2
CONECT      C1     4 C2   N1  H1C1 H1C2
CONECT      C9     4 C7   C10 H9C1 H9C2
CONECT      C10    4 C9   C14 H101 H102
CONECT      C14    4 C10  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C16    4 C11 H161 H162 H163
CONECT      C11    4 C12  C16 H111 H112
CONECT      C31    4 C4   O3   C2   H31
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H31    1 C31
CONECT      H3     1 O3
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    NND             51
HETSYN     NND N-NONYL-DEOXYNOJIRIMYCIN
HETNAM     NND (2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5
HETNAM   2 NND -TRIOL
FORMUL      NND    C15 H31 N1 O4

RESIDUE   NNF     38
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      OAB    1 CAS
CONECT      FAC    1 CAP
CONECT      CAD    3 CAF  CAP  HAD
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAO  CAS  HAH
CONECT      CAI    4 CAK  NAT  HAI HAIA
CONECT      CAJ    4 CAL  NAT  HAJ HAJA
CONECT      CAK    4 CAI  NAU  HAK HAKA
CONECT      CAL    4 CAJ  NAU  HAL HALA
CONECT      NAM    2 CAO  CAR
CONECT      NAN    3 CAR  CAS HNAN
CONECT      CAO    3 CAA  CAH  NAM
CONECT      CAP    3 FAC  CAD  CAE
CONECT      CAQ    3 CAF  CAG  NAT
CONECT      CAR    3 NAM  NAN  NAU
CONECT      CAS    3 OAB  CAH  NAN
CONECT      NAT    3 CAI  CAJ  CAQ
CONECT      NAU    3 CAK  CAL  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAN    1 NAN
END   
HET    NNF             38
HETNAM     NNF 2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-
HETNAM   2 NNF 4(3H)-one
FORMUL      NNF    C15 H17 F1 N4 O1

RESIDUE   NNG     37
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      P7     4 C8   N2   O71  O72
CONECT      C8     4 P7   H81  H82  H83
CONECT      N2     3 C2   P7   HN2
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   P
CONECT      O71    1 P7
CONECT      O72    2 P7  HO72
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HN2    1 N2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HO72    1 O72
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    NNG             37
HETSYN     NNG N-ACETYLPHOSPHONOAMIDATE-D-GLUCOSAMINE-6-PHOSPHATE
HETNAM     NNG 2-DEOXY-2-{[(S)-HYDROXY(METHYL)PHOSPHORYL]AMINO}-6-O-PH
HETNAM   2 NNG OSPHONO-ALPHA-D-GLUCOPYRANOSE
FORMUL      NNG    C7 H17 N1 O10 P2

RESIDUE   NNH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   ND   HG2  HG3
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   NH1  NH2
CONECT      NH1    3 CE   OH1  HH1
CONECT      NH2    2 CE   HH2
CONECT      OH1    2 NH1  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD     1 ND
CONECT      HH1    1 NH1
CONECT      HH2    1 NH2
CONECT      HO1    1 OH1
CONECT      HXT    1 OXT
END   
HET    NNH             24
HETNAM     NNH NOR-N-OMEGA-HYDROXY-L-ARGININE
FORMUL      NNH    C5 H12 N4 O3

RESIDUE   NNI     37
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  I15  C16
CONECT      I15    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C13  C17  N2
CONECT      N2     3 C12  C11  H2
CONECT      C11    3 N2   S1   O3
CONECT      S1     1 C11
CONECT      O3     2 C11  C10
CONECT      C10    4 O3   C9  H101 H102
CONECT      C9     4 C10  N1  H9C1 H9C2
CONECT      N1     3 C9   C8   C7
CONECT      C8     3 N1   O2   C2
CONECT      O2     1 C8
CONECT      C2     3 C8   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 N1   C1   O1
CONECT      O1     1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H2     1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NNI             37
HETNAM     NNI O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-
HETNAM   2 NNI iodophenyl)thiocarbamate
FORMUL      NNI    C17 H13 I1 N2 O3 S1

RESIDUE   NNJ     20
CONECT      C12    4 C13  N26  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N27  H17
CONECT      C18    4 N27  H18 H18A H18B
CONECT      C19    3 C20  N27  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  H21
CONECT      N26    3 C12 HN26 HN2A
CONECT      N27    3 C17  C18  C19
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
END   
HET    NNJ             20
HETNAM     NNJ 3-(aminomethyl)-1-methylpyridinium
FORMUL      NNJ    C7 H11 N2 1+

RESIDUE   NNK     20
CONECT      N16    3 C17 HN16 HN1A
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  C27
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 N24  H25 H25A H25B
CONECT      C26    3 N24  C27  H26
CONECT      C27    3 C18  C26  H27
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    NNK             20
HETNAM     NNK 4-(aminomethyl)-1-methylpyridinium
FORMUL      NNK    C7 H11 N2 1+

RESIDUE   NNL     34
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      CL     1 CAO
CONECT      CAC    3 CAE  CAO  HAC
CONECT      CAD    3 CAF  CAO  HAD
CONECT      CAE    3 CAC  CAQ  HAE
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAG    3 NAK  NAT  HAG
CONECT      CAH    3 CAP  CAR  HAH
CONECT      CAI    4 CAJ  NAN  HAI HAIA
CONECT      CAJ    4 CAI  CAQ  HAJ HAJA
CONECT      NAK    2 CAG  NAL
CONECT      NAL    2 NAK  CAS
CONECT      NAM    2 CAP  NAT
CONECT      NAN    3 CAI  CAR HNAN
CONECT      CAO    3 CL   CAC  CAD
CONECT      CAP    3 CAA  CAH  NAM
CONECT      CAQ    3 CAE  CAF  CAJ
CONECT      CAR    3 CAH  NAN  CAS
CONECT      CAS    3 NAL  CAR  NAT
CONECT      NAT    3 CAG  NAM  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HNAN    1 NAN
END   
HET    NNL             34
HETNAM     NNL N-[2-(4-chlorophenyl)ethyl]-6-methyl[1,2,4]triazolo[4,3
HETNAM   2 NNL -b]pyridazin-8-amine
FORMUL      NNL    C14 H14 Cl1 N5

RESIDUE   NNN     52
CONECT      O1     2 C15  HO1
CONECT      C15    4 O1   C12  H15 H15A
CONECT      C12    4 C15  C13  N2   H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      N2     3 C12  C2   HN2
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N5   N6
CONECT      N5     3 C6   N7   C4
CONECT      N7     2 N5   C8
CONECT      C8     3 N7   C9'  H8
CONECT      C9'    3 C8   C9   C4
CONECT      C9     4 C9'  C10  C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C4     3 N5   C9'  N3
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   CA'  HN6
CONECT      CA'    4 N6   C1'  HA' HA'A
CONECT      C1'    3 CA'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN6    1 N6
CONECT      HA'    1 CA'
CONECT     HA'A    1 CA'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
END   
HET    NNN             52
HETNAM     NNN (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-
HETNAM   2 NNN a][1,3,5]triazin-2-yl]amino}butan-1-ol
FORMUL      NNN    C19 H26 N6 O1

RESIDUE   NNO     16
CONECT      N1     3 C2   C6   O3
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   O4
CONECT      C7     3 C3   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      O4     2 C6   HO4
CONECT      O3     1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    NNO             16
HETNAM     NNO 6-HYDROXYISONICOTINIC ACID N-OXIDE
FORMUL      NNO    C6 H5 N1 O4

RESIDUE   NNQ     45
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAH  CAJ  H6   H7
CONECT      CAJ    4 CAI  CAK  H8   H9
CONECT      CAK    4 CAJ  CAL  H10  H11
CONECT      CAL    4 CAK  CAM  H12  H13
CONECT      CAM    4 CAL  CAN  H14  H15
CONECT      CAN    4 CAM  CAO  H16  H17
CONECT      CAO    4 CAN  CAQ  H18  H19
CONECT      CAQ    3 CAO  CAG  NAP
CONECT      CAG    3 CAQ  CAR  H20
CONECT      CAR    3 CAG  OAB  CAT
CONECT      OAB    1 CAR
CONECT      CAT    3 CAR  CAF  CAS
CONECT      CAF    3 CAT  CAD  H21
CONECT      CAD    3 CAF  CAC  H22
CONECT      CAC    3 CAD  CAE  H23
CONECT      CAE    3 CAC  CAS  H24
CONECT      CAS    3 CAT  CAE  NAP
CONECT      NAP    3 CAQ  CAS  H25
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAG
CONECT      H21    1 CAF
CONECT      H22    1 CAD
CONECT      H23    1 CAC
CONECT      H24    1 CAE
CONECT      H25    1 NAP
END   
HET    NNQ             45
HETNAM     NNQ 2-nonylquinolin-4(1H)-one
FORMUL      NNQ    C18 H25 N1 O1

RESIDUE   NNR     33
CONECT      O2R    2 C2R HO2R
CONECT      C2R    4 O2R  C3R  C1R  H2R
CONECT      C3R    4 C2R  O3R  C4R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C4R    4 C3R  C5R  O4R  H4R
CONECT      C5R    4 C4R  O5R H5R1 H5R2
CONECT      O5R    2 C5R HO5R
CONECT      O4R    2 C4R  C1R
CONECT      C1R    4 C2R  O4R  N1   H1R
CONECT      N1     3 C1R  C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   C7
CONECT      C7     3 C3   O7   N7
CONECT      O7     1 C7
CONECT      N7     3 C7  HN71 HN72
CONECT     HO2R    1 O2R
CONECT      H2R    1 C2R
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H4R    1 C4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HO5R    1 O5R
CONECT      H1R    1 C1R
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    NNR             33
HETSYN     NNR 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium
HETNAM     NNR Nicotinamide riboside
FORMUL      NNR    C11 H15 N2 O5 1+

RESIDUE   NNS     20
CONECT      C      4 C7   H11  H12  H13
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O    C5
CONECT      O      2 C4   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   C7   H1
CONECT      C7     3 C    N    O1
CONECT      O1     1 C7
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      H13    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 O
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 N
END   
HET    NNS             20
HETSYN     NNS PARACETAMOL
HETNAM     NNS 4-ACETYL-AMINOPHENOL
FORMUL      NNS    C8 H9 N1 O2

RESIDUE   NNT     20
CONECT      C12    4 C13  N24  H12 H12A
CONECT      C13    3 C12  C17  C21
CONECT      C17    3 C13  N25  H17
CONECT      C18    4 N25  H18 H18A H18B
CONECT      C19    3 C20  N25  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20 CL28
CONECT      N24    3 C12 HN24 HN2A
CONECT      N25    3 C17  C18  C19
CONECT     CL28    1 C21
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
END   
HET    NNT             20
HETNAM     NNT 3-(aminomethyl)-4-chloro-1-methylpyridinium
FORMUL      NNT    C7 H10 Cl1 N2 1+

RESIDUE   NNU     16
CONECT      N16    3 C17 HN16 HN1A
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C18  C25 CL27
CONECT     CL27    1 C26
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    NNU             16
HETNAM     NNU 1-(4-chloropyridin-3-yl)methanamine
FORMUL      NNU    C6 H7 Cl1 N2

RESIDUE   NNV     34
CONECT      C01    3 C02  C16 H011
CONECT      C02    4 C01  C03 H022 H021
CONECT      C03    4 C02  C04  C18 H031
CONECT      C04    3 C03  N05  C15
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  C07  C10
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  C09 H081
CONECT      C09    4 C08  C11 H092 H091
CONECT      C10    4 C06  C11  N17 H101
CONECT      C11    4 C09  C10  C12 H111
CONECT      C12    3 C11  O13  O14
CONECT      O13    1 C12
CONECT      O14    2 C12  H1
CONECT      C15    3 C04  C16  N17
CONECT      C16    3 C01  C15 H161
CONECT      N17    3 C10  C15 H171
CONECT      C18    3 C03  O19  O20
CONECT      O19    2 C18  H2
CONECT      O20    1 C18
CONECT     H011    1 C01
CONECT     H022    1 C02
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H071    1 C07
CONECT     H081    1 C08
CONECT     H092    1 C09
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT      H1     1 O14
CONECT     H161    1 C16
CONECT     H171    1 N17
CONECT      H2     1 O19
END   
HET    NNV             34
HETNAM     NNV (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarbo
HETNAM   2 NNV xylic acid
FORMUL      NNV    C14 H14 N2 O4

RESIDUE   NNW     16
CONECT      C15    4 C16  N23  H15 H15A
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N24  H18
CONECT      C19    3 C20  N24  H19
CONECT      C20    3 C16  C19  H20
CONECT      N23    3 C15 HN23 HN2A
CONECT      N24    2 C18  C19
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    NNW             16
HETNAM     NNW 1-(pyridin-4-yl)methanamine
FORMUL      NNW    C6 H8 N2

RESIDUE   NNX     20
CONECT      CL2    1 C23
CONECT      N18    3 C19 HN18 HN1A
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  N21  C22
CONECT      N21    3 C20  C25  C27
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 CL2  C22  C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N21  C24  H25
CONECT      C27    4 N21  H27 H27A H27B
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    NNX             20
HETNAM     NNX 2-(aminomethyl)-4-chloro-1-methylpyridinium
FORMUL      NNX    C7 H10 Cl1 N2 1+

RESIDUE   NNY     16
CONECT      C12    4 C13  N23  H12 H12A
CONECT      C13    3 C12  C20  N24
CONECT      C17    3 C18  N24  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 CL27
CONECT      C20    3 C13  C19  H20
CONECT      N23    3 C12 HN23 HN2A
CONECT      N24    2 C13  C17
CONECT     CL27    1 C19
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
END   
HET    NNY             16
HETNAM     NNY 1-(4-chloropyridin-2-yl)methanamine
FORMUL      NNY    C6 H7 Cl1 N2

RESIDUE   NNZ     20
CONECT      N16    3 C17 HN16 HN1A
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  N26
CONECT      C22    3 C18  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C18  C25  C27
CONECT      C27    4 N26  H27 H27A H27B
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    NNZ             20
HETNAM     NNZ 2-(aminomethyl)-1-methylpyridinium
FORMUL      NNZ    C7 H11 N2 1+

RESIDUE    NO      2
CONECT      N      1 O
CONECT      O      1 N
END   
HET    NO               2
HETSYN     NO  Nitrogen monoxide
HETNAM     NO  NITRIC OXIDE
FORMUL      NO     N1 O1

RESIDUE   NO1     26
CONECT      C      3 O    OXT  CD1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CG  HB1C HB2C HB3C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 C    CG   NE1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CE3    3 CD2  CZ3  CF
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CF     4 CE3  OH  HF1C HF2C
CONECT      OH     2 CF   HH
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT     HF1C    1 CF
CONECT     HF2C    1 CF
CONECT      HH2    1 CH2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    NO1             26
HETNAM     NO1 4-(hydroxymethyl)-3-methyl-1H-indole-2-carboxylic acid
FORMUL      NO1    C11 H11 N1 O3

RESIDUE   NO2      3
CONECT      N      2 O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
END   
HET    NO2              3
HETNAM     NO2 NITRITE ION
FORMUL      NO2    N1 O2 1-

RESIDUE   NO3      4
CONECT      N      3 O1   O2   O3
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      O3     1 N
END   
HET    NO3              4
HETNAM     NO3 NITRATE ION
FORMUL      NO3    N1 O3 1-

RESIDUE   NOA     25
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    O1   HA1  HA2
CONECT      C1     3 C2   C1A  O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C1A  H8
CONECT      C1A    3 C1   C4A  C8
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O1     2 CA   C1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HXT    1 OXT
END   
HET    NOA             25
HETNAM     NOA NAPHTHYLOXYACETIC ACID
FORMUL      NOA    C12 H10 O3

RESIDUE   NOB     11
CONECT      B1     3 OB1  OB2  OB3
CONECT      B2     3 OB2  OB4  OB5
CONECT      OB1    2 B1  HOB1
CONECT      OB2    2 B1   B2
CONECT      OB3    2 B1  HOB3
CONECT      OB4    2 B2  HOB4
CONECT      OB5    2 B2   LI
CONECT      LI     1 OB5
CONECT     HOB1    1 OB1
CONECT     HOB3    1 OB3
CONECT     HOB4    1 OB4
END   
HET    NOB             11
HETNAM     NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium
FORMUL      NOB    B2 H3 Li1 O5

RESIDUE   NOC     34
CONECT      C6'    4 O6'  C4' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C5'    4 C4'  C1' H5'1 H5'2
CONECT      C4'    4 C6'  C5'  C3' HC4'
CONECT      C3'    4 C4'  O3'  C2' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C5'  C2'  N9  HC1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC1'    1 C1'
CONECT      HC8    1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC2    1 C2
END   
HET    NOC             34
HETSYN     NOC NEPLANOCIN
HETNAM     NOC 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2
HETNAM   2 NOC -DIOL
FORMUL      NOC    C11 H15 N5 O3

RESIDUE   NOD     75
CONECT      C1     3 C2   C20  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C21
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   O8   C9
CONECT      O8     2 C8   HO8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  C1'
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  C15
CONECT      O12    2 C12 HO12
CONECT      C13    3 C12  O13  C14
CONECT      O13    1 C13
CONECT      C14    4 C13  O14 H141 H142
CONECT      O14    2 C14 HO14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C9   C15  C17
CONECT      C17    3 C16  O17  C18
CONECT      O17    2 C17 HO17
CONECT      C18    3 C7   C17  C19
CONECT      C19    3 C18  O19  C20
CONECT      O19    1 C19
CONECT      C20    3 C1   C5   C19
CONECT      C21    4 O4  H211 H212 H213
CONECT      C1'    4 O10  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  N3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      N3'    3 C3'  C53 HN3'
CONECT      O16    2 C63  H16
CONECT      C63    4 O16  C53 H631 H632
CONECT      C53    4 N3'  C63 H531 H532
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO17    1 O17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT     HN3'    1 N3'
CONECT      H16    1 O16
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H531    1 C53
CONECT     H532    1 C53
END   
HET    NOD             75
HETNAM     NOD N-ETHYLHYDROXY-DOXORUBICIN
FORMUL      NOD    C29 H33 N1 O12

RESIDUE   NOE      9
CONECT      C1     4 C2   N   HC11 HC12
CONECT      C2     4 C1  HC21 HC22 HC23
CONECT      N      2 C1   O1
CONECT      O1     1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC23    1 C2
END   
HET    NOE              9
HETNAM     NOE NITROSOETHANE
FORMUL      NOE    C2 H5 N1 O1

RESIDUE   NOG     51
CONECT      C1     4 C2   C10 HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9  H10C
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H14C
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O17
CONECT      C18    4 C13  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    2 C17  C21
CONECT      C21    2 C20 H21C
CONECT      O3     1 C3
CONECT      O17    2 C17 H17O
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H10C    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H14C    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H21C    1 C21
CONECT     H17O    1 O17
END   
HET    NOG             51
HETSYN     NOG NORGESTREL
HETNAM     NOG 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-
HETNAM   2 NOG 3-ONE
FORMUL      NOG    C21 H28 O2

RESIDUE   NOH     35
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   O4   H1
CONECT      O4     2 N4   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   N1   H4
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   C2'  O4'  H5
CONECT      C2'    4 C1'  C3'  H6   H7
CONECT      C3'    4 C2'  O3'  C4'  H8
CONECT      O3'    2 C3'  H9
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      C5'    4 C4'  O5'  H11  H12
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    2 P    H13
CONECT      OP2    1 P
CONECT      OP3    2 P    H14
CONECT      H1     1 N4
CONECT      H2     1 O4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C1'
CONECT      H6     1 C2'
CONECT      H7     1 C2'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
xxCONECT      H13    1 OP1
xxCONECT      H14    1 OP3
END   
HET    NOH             35
HETNAM     NOH 2'-deoxy-N-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      NOH    C9 H14 N3 O8 P1

RESIDUE   NOJ     24
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C1   C5   HN5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    NOJ             24
HETSYN     NOJ MORANOLINE
HETNAM     NOJ 1-DEOXYNOJIRIMYCIN
FORMUL      NOJ    C6 H13 N1 O4

RESIDUE   NOK     30
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      C7     3 C8   O7   N2
CONECT      O7     1 C7
CONECT      N2     3 C7   C2   H2
CONECT      C2     4 N2   C1   C3   HA
CONECT      C1     4 C2   N5  H1C1 H1C2
CONECT      N5     3 C1   C5   H5
CONECT      C5     4 N5   C6   C4   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HC
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   HD
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 N2
CONECT      HA     1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 C3
CONECT      H5     1 N5
CONECT      HB     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HC     1 O4
CONECT      HD     1 O3
END   
HET    NOK             30
HETNAM     NOK 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN
FORMUL      NOK    C8 H16 N2 O4

RESIDUE   NOL     93
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C2   O15 H131 H132
CONECT      O15    2 C13  C17
CONECT      C17    3 O15  N19  O89
CONECT      N19    3 C17  C21 HN19
CONECT      C21    4 N19  C23  C75  H21
CONECT      C23    3 C21  N25  O73
CONECT      N25    3 C23  C27 HN25
CONECT      C27    4 N25  C29  C58  H27
CONECT      C29    3 C27  N31  O56
CONECT      N31    3 C29  C33 HN31
CONECT      C33    4 N31  C35  C41  H33
CONECT      C35    4 C33  O39 H351 H352
CONECT      O39    2 C35 HO39
CONECT      C41    4 C33  C43 H411 H412
CONECT      C43    4 C41  C45  C51  H43
CONECT      C45    4 C43  C47 H451 H452
CONECT      C47    4 C45  N49 H471 H472
CONECT      N49    3 C47  C51 HN49
CONECT      C51    3 C43  N49  O54
CONECT      O54    1 C51
CONECT      O56    1 C29
CONECT      C58    4 C27  C60 H581 H582
CONECT      C60    4 C58  C62  C66  H60
CONECT      C62    4 C60  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C60  C65 H661 H662
CONECT      O73    1 C23
CONECT      C75    4 C21  C77  O79  H75
CONECT      C77    4 C75 H771 H772 H773
CONECT      O79    2 C75  C81
CONECT      C81    4 O79  C83  C85  C87
CONECT      C83    4 C81 H831 H832 H833
CONECT      C85    4 C81 H851 H852 H853
CONECT      C87    4 C81 H871 H872 H873
CONECT      O89    1 C17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT     HN25    1 N25
CONECT      H27    1 C27
CONECT     HN31    1 N31
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     HO39    1 O39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     HN49    1 N49
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H60    1 C60
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H75    1 C75
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT     H773    1 C77
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT     H851    1 C85
CONECT     H852    1 C85
CONECT     H853    1 C85
CONECT     H871    1 C87
CONECT     H872    1 C87
CONECT     H873    1 C87
END   
HET    NOL             93
HETNAM     NOL N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYC
HETNAM   2 NOL LOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL
HETNAM   3 NOL ]METHYL}ETHYL]-L-ALANINAMIDE
FORMUL      NOL    C32 H50 N4 O7

RESIDUE   NOM     34
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O2
CONECT      C6     3 C1   C5   HC6
CONECT      C10    3 C3   C9   O4
CONECT      C9     3 C10  C8   C13
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 C4   C8   O3
CONECT      O3     1 C7
CONECT      O4     1 C10
CONECT      O2     2 C5   HO2
CONECT      C13    4 C9   C14  O6  HC13
CONECT      C14    4 C13  O1   C15 HC14
CONECT      O1     2 C14  C11
CONECT      C11    4 C8   O1   C12 HC11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O5   O6
CONECT      O5     1 C16
CONECT      O6     2 C13  C16
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HO2    1 O2
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    NOM             34
HETSYN     NOM NANAOMYCIN D
HETNAM     NOM 7-HYDROXY-5-METHYL-3,3A,5,11B-TETRAHYDRO-1,4-DIOXA-CYCL
HETNAM   2 NOM OPENTA[A]ANTHRACENE-2,6,11-TRIONE
FORMUL      NOM    C16 H12 O6

RESIDUE   NON     32
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   H91  H92  H93
CONECT      O1     1 C1
CONECT      O2     2 C1   CM
CONECT      CM     4 O2   HM1  HM2  HM3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    NON             32
HETNAM     NON METHYL NONANOATE (ESTER)
FORMUL      NON    C10 H20 O2

RESIDUE   NOO     40
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    NOO             40
HETNAM     NOO N-(3-oxocyclohex-1-en-1-yl)octanamide
FORMUL      NOO    C14 H23 N1 O2

RESIDUE   NOP     27
CONECT      N1     3 O1   C2   C6
CONECT      O1     1 N1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    NOP             27
HETNAM     NOP PYRIDOXAL-5'-PHOSPHATE-N-OXIDE
FORMUL      NOP    C8 H10 N1 O7 P1

RESIDUE   NOQ     50
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C5   C6   S8
CONECT      O1     2 C3   C44
CONECT      C11    4 N10  C20 H111 H112
CONECT      N10    3 C11  C18 HN10
CONECT      C18    3 N10  O19  C12
CONECT      O19    1 C18
CONECT      C12    4 C18  C16  C13  H12
CONECT      C16    4 C12  C17 H161 H162
CONECT      C17    4 C16  C15 H171 H172
CONECT      C15    4 C17  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C12  C14  C30  H13
CONECT      C30    4 C13  S8  H301 H302
CONECT      S8     4 C7   C30  O9   O41
CONECT      O9     1 S8
CONECT      O41    1 S8
CONECT      C44    4 O1  H441 H442 H443
CONECT      C20    4 C11  N21 H201 H202
CONECT      N21    3 C20 H211 H212
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    NOQ             50
HETNAM     NOQ (1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]
HETNAM   2 NOQ METHYL}CYCLOHEXANECARBOXAMIDE
FORMUL      NOQ    C17 H26 N2 O4 S1

RESIDUE   NOR     42
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2  HZ1  HZ2
CONECT      CH     4 CA   OH   C    HC
CONECT      OH     2 CH   HH
CONECT      C      3 CH   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    CM
CONECT      CM     4 O2   CM1  CM2  HM
CONECT      CM1    4 CM  HM11 HM12 HM13
CONECT      CM2    4 CM  HM21 HM22 HM23
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM     1 CM
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    NOR             42
HETNAM     NOR CYCLOHEXYL-NORSTATINE
FORMUL      NOR    C13 H25 N1 O3

RESIDUE   NOS     31
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   HO6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    NOS             31
HETNAM     NOS INOSINE
FORMUL      NOS    C10 H12 N4 O5

RESIDUE   NOT     24
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   C1   HG   HGA
CONECT      C1     4 CG   C2   H1   H1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      OXT    1 C
CONECT      N1     2 C2   N2
CONECT      N2     2 N1   N3
CONECT      N3     1 N2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    NOT             24
HETSYN     NOT AZIDONORLEUCINE
HETNAM     NOT 6-azido-L-norleucine
FORMUL      NOT    C6 H12 N4 O2

RESIDUE   NOV     80
CONECT      C1     4 O1  H11A  H12  H13
CONECT      O1     2 C1   C27
CONECT      N1     3 C12 HN11 HN12
CONECT      C12    3 N1   O4   O5
CONECT      O4     1 C12
CONECT      O5     2 C12  C28
CONECT      C27    4 O1   C28  C31  H27
CONECT      C28    4 O5   C27  C29  H28
CONECT      C29    4 C28  O6   C30  H29
CONECT      O6     2 C29  HO6
CONECT      C30    4 C29  O7   O8   H30
CONECT      O7     2 C30  C31
CONECT      C31    4 C27  O7   C23  C26
CONECT      C23    4 C31 H231 H232 H233
CONECT      C26    4 C31 H261 H262 H263
CONECT      O8     2 C30  C3
CONECT      C3     3 O8   C4   C11
CONECT      C4     3 C3   C2   C5
CONECT      C2     4 C4  H21A  H22  H23
CONECT      C5     3 C4   C9   O10
CONECT      C9     3 C5   C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C3   C10  H11
CONECT      O10    2 C5   C6
CONECT      C6     3 O10  O11  C7
CONECT      O11    1 C6
CONECT      C7     3 C6   C8   N2
CONECT      C8     3 C9   C7   O9
CONECT      O9     2 C8   HO9
CONECT      N2     3 C7   C13  HN2
CONECT      C13    3 N2   O2   C14
CONECT      O2     1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O3   C18
CONECT      O3     2 C17  HO3
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C16  C21 H201 H202
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  C25
CONECT      C24    4 C22 H241 H242 H243
CONECT      C25    4 C22 H251 H252 H253
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HO6    1 O6
CONECT      H30    1 C30
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO9    1 O9
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      HO3    1 O3
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    NOV             80
HETSYN     NOV 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)benzamido]
HETSYN   2 NOV -8-methylcoumarin-7-yl 3-O-carbamoyl-5,5-di-C-methyl-al
HETSYN   3 NOV pha-l-lyxofuranoside
HETNAM     NOV NOVOBIOCIN
FORMUL      NOV    C31 H36 N2 O11

RESIDUE   NOW     57
CONECT      O18    1 C17
CONECT      C17    3 O18  C19  N16
CONECT      C19    3 C17  N23  C20
CONECT      N23    3 C19  C24  N22
CONECT      C24    4 N23  H24 H24A H24B
CONECT      N22    2 N23  C21
CONECT      C21    3 N22  C25  C20
CONECT      C25    4 C21  C28  C27  C26
CONECT      C28    4 C25  H28 H28A H28B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C20    3 C19  C21  H20
CONECT      N16    3 C17  C9  HN16
CONECT      C9     4 N16  C10  C8   H9
CONECT      C10    3 C9   N12  O11
CONECT      N12    3 C10  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14 HN15
CONECT      O11    1 C10
CONECT      C8     4 C9   C5   H8   H8A
CONECT      C5     3 C8   C3   C6
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C3   C2   H1
CONECT      C6     3 C5   C4   H6
CONECT      C4     3 C6   C7   C2
CONECT      C7     4 C4   H7   H7A  H7B
CONECT      C2     3 C1   C4   H2
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H20    1 C20
CONECT     HN16    1 N16
CONECT      H9     1 C9
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
END   
HET    NOW             57
HETNAM     NOW Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl
HETNAM   2 NOW ]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide
FORMUL      NOW    C21 H29 N5 O2

RESIDUE   NOX     50
CONECT      N1     4 C2   C6   O7   C8
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      O7     1 N1
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C13  C17  HN6
CONECT      C17    3 N16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  HO3
CONECT      O24    1 C22
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN6    1 N16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO3    1 O23
END   
HET    NOX             50
HETNAM     NOX N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
FORMUL      NOX    C18 H26 N2 O4

RESIDUE   NOY     24
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N    O2   H12
CONECT      N      3 C2   C7   H
CONECT      C7     4 N    C5  H7C1 H7C2
CONECT      C5     4 C4   C7   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O2     2 C2   H22
CONECT      O6     2 C6  H6C3
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT      H      1 N
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 O6
CONECT      H12    1 C2
CONECT      H22    1 O2
END   
HET    NOY             24
HETNAM     NOY (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL
FORMUL      NOY    C6 H13 N1 O4

RESIDUE   NOZ     24
CONECT      O4     2 C4   H4
CONECT      C4     4 O4   C3   C5   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   N    O2   H8
CONECT      N      3 C2   C7   H
CONECT      C7     4 N    C5  H7C1 H7C2
CONECT      C5     4 C4   C7   C6   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O2     2 C2   H2
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HB     1 O3
CONECT      H      1 N
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H2     1 O2
CONECT      H8     1 C2
END   
HET    NOZ             24
HETNAM     NOZ (2S,3S,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
FORMUL      NOZ    C6 H13 N1 O4

RESIDUE    NP     40
CONECT      C1'    3 C2'  C6'  C1
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    3 C4'  N5'  C6'
CONECT      N5'    3 C5'  ON1  ON2
CONECT      ON1    1 N5'
CONECT      ON2    1 N5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C1     4 C1'  C2   H11  H12
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   O3   O4
CONECT      O3     1 C9
CONECT      O4     2 C9   HO4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO4'    1 O4'
CONECT      H6'    1 C6'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO4    1 O4
END   
HET    NP              40
HETNAM     NP  4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID
FORMUL      NP     C14 H18 N2 O6

RESIDUE   NP1     30
CONECT      NZ     3 CA  HNZ1 HNZ2
CONECT      CA     4 NZ   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   NE   HG1  HG2
CONECT      NE     3 CG   CD   HNE
CONECT      CD     3 NE   CE1  CE2
CONECT      CE1    3 CD   CR1  HE1
CONECT      CE2    3 CD   NO2  CR2
CONECT      NO2    3 CE2  OC1  OC2
CONECT      OC1    1 NO2
CONECT      OC2    1 NO2
CONECT      CR1    3 CE1  CZ   HR1
CONECT      CR2    3 CE2  CZ   HR2
CONECT      CZ     3 CR1  CR2  CM
CONECT      CM     4 CZ   HM1  HM2  HM3
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE
CONECT      HE1    1 CE1
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    NP1             30
HETNAM     NP1 N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE
FORMUL      NP1    C10 H15 N3 O2

RESIDUE   NP2     27
CONECT      NZ     3 CA  HNZ1 HNZ2
CONECT      CA     4 NZ   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   NE   HG1  HG2
CONECT      NE     3 CG   CD   HNE
CONECT      CD     3 NE   CE1  CE2
CONECT      CE1    3 CD   CR1  HE1
CONECT      CE2    3 CD   NO2  CR2
CONECT      NO2    3 CE2  OC1  OC2
CONECT      OC1    1 NO2
CONECT      OC2    1 NO2
CONECT      CR1    3 CE1  CZ   HR1
CONECT      CR2    3 CE2  CZ   HR2
CONECT      CZ     3 CR1  CR2  HZ
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HNE    1 NE
CONECT      HE1    1 CE1
CONECT      HR1    1 CR1
CONECT      HR2    1 CR2
CONECT      HZ     1 CZ
END   
HET    NP2             27
HETNAM     NP2 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE
FORMUL      NP2    C9 H13 N3 O2

RESIDUE   NP3     33
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C5   C2
CONECT      C5     3 N1   C4   H5
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   N3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C3   ON1  ON2
CONECT      ON1    1 N3
CONECT      ON2    1 N3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    NP3             33
HETNAM     NP3 1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITRO-PYRROL]-5'-PHOSPH
HETNAM   2 NP3 ATE
FORMUL      NP3    C9 H13 N2 O8 P1

RESIDUE   NP4     39
CONECT      C1     3 C2   O10  O1
CONECT      C2     3 C1   C3   C7
CONECT      O10    2 C1   C16
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O10  C15 H161 H162
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    NP4             39
HETNAM     NP4 (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN
HETNAM   2 NP4 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP4    C16 H17 Cl1 O5

RESIDUE   NP5     39
CONECT      C1     3 O10  C2   O1
CONECT      O10    2 C1   C16
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O10  C15 H161 H162
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    NP5             39
HETNAM     NP5 (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BEN
HETNAM   2 NP5 ZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE
FORMUL      NP5    C16 H17 Cl1 O5

RESIDUE   NP6     50
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C1     4 C2   C3  H11C H12C
CONECT      C3     4 C1   C4  H31C H32C
CONECT      C4     3 C3   O1   N1
CONECT      O1     1 C4
CONECT      N1     3 C4   C5   H1
CONECT      C5     4 N1   C6   C10  H5
CONECT      C6     4 C5   O2   C7   H6
CONECT      O2     2 C6   H2
CONECT      C7     4 C6   O3   C8   H7
CONECT      O3     2 C7   H3
CONECT      C8     4 C7   C9   O5   H8
CONECT      C9     4 C8   O4  H91C H92C
CONECT      O4     2 C9   H4
CONECT      O5     2 C8   C10
CONECT      C10    3 C5   O5   N2
CONECT      N2     2 C10  O6
CONECT      O6     2 N2   C11
CONECT      C11    3 O6   O7   N3
CONECT      O7     1 C11
CONECT      N3     3 C11  C12  HA
CONECT      C12    3 N3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 O2
CONECT      H7     1 C7
CONECT      H3     1 O3
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H4     1 O4
CONECT      HA     1 N3
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    NP6             50
HETNAM     NP6 [[(3R,4R,5S,6R)-3-(BUTANOYLAMINO)-4,5-DIHYDROXY-6-(HYDR
HETNAM   2 NP6 OXYMETHYL)OXAN-2-YLIDENE]AMINO] N-PHENYLCARBAMATE
FORMUL      NP6    C17 H23 N3 O7

RESIDUE   NP7     45
CONECT      CAA    4 NAX  HAA HAAA HAAB
CONECT      OAB    1 CAR
CONECT      OAC    1 NAZ
CONECT      OAD    1 NAZ
CONECT     CLAE    1 CAS
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAL    3 CAT  CAU  HAL
CONECT      CAM    4 CAO  NAX  HAM HAMA
CONECT      CAN    4 CAP  NAX  HAN HANA
CONECT      CAO    4 CAM  NAY  HAO HAOA
CONECT      CAP    4 CAN  NAY  HAP HAPA
CONECT      NAQ    3 CAR  CAU HNAQ
CONECT      CAR    3 OAB  NAQ  CAV
CONECT      CAS    3CLAE  CAH  CAV
CONECT      CAT    3 CAJ  CAL  NAZ
CONECT      CAU    3 CAL  NAQ  CAW
CONECT      CAV    3 CAI  CAR  CAS
CONECT      CAW    3 CAK  CAU  NAY
CONECT      NAX    3 CAA  CAM  CAN
CONECT      NAY    3 CAO  CAP  CAW
CONECT      NAZ    3 OAC  OAD  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    NP7             45
HETNAM     NP7 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]be
HETNAM   2 NP7 nzamide
FORMUL      NP7    C18 H19 Cl1 N4 O3

RESIDUE   NPA     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O4   O5
CONECT      N1     3 C3   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C4   HO3
CONECT      O4     1 C8
CONECT      O5     2 C8   HO5
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    NPA             21
HETNAM     NPA 2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID
FORMUL      NPA    C8 H7 N1 O5

RESIDUE   NPB     18
CONECT      B      3 OB1  OB2  CP1
CONECT      OB1    2 B   HO11
CONECT      OB2    2 B   HO21
CONECT      CP1    3 B    CP2  CP6
CONECT      CP2    3 CP1  CP3 HC21
CONECT      CP3    3 CP2  NT   CP4
CONECT      NT     3 CP3  O1   O2
CONECT      O1     1 NT
CONECT      O2     1 NT
CONECT      CP4    3 CP3  CP5 HC41
CONECT      CP5    3 CP4  CP6 HC51
CONECT      CP6    3 CP1  CP5 HC61
CONECT     HO11    1 OB1
CONECT     HO21    1 OB2
CONECT     HC21    1 CP2
CONECT     HC41    1 CP4
CONECT     HC51    1 CP5
CONECT     HC61    1 CP6
END   
HET    NPB             18
HETNAM     NPB 3-NITROPHENYLBORONIC ACID
FORMUL      NPB    C6 H6 B1 N1 O4

RESIDUE   NPC     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   O3A  O3B
CONECT      O3A    1 N3
CONECT      O3B    1 N3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O15  O16
CONECT      O15    1 C15
CONECT      O16    1 C15
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    NPC             39
HETNAM     NPC 4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID
HETNAM   2 NPC  ANION
FORMUL      NPC    C14 H17 N2 O6 1-

RESIDUE   NPD     29
CONECT      CN     4 CA  HCN1 HCN2 HCN3
CONECT      CA     4 CN   CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ1 HE11
CONECT      CZ1    3 CE1  CE2 HZ11
CONECT      CE2    3 CZ1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2 HZ21
CONECT      CH2    3 CZ2  CZ3 HH21
CONECT      CZ3    3 CH2  CE3 HZ31
CONECT      CE3    3 CZ3  CD2 HE31
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HZ11    1 CZ1
CONECT     HZ21    1 CZ2
CONECT     HH21    1 CH2
CONECT     HZ31    1 CZ3
CONECT     HE31    1 CE3
CONECT      HC     1 C
END   
HET    NPD             29
HETNAM     NPD 2-METHYL-3-NAPHTHALEN-1-YL-PROPIONALDEHYDE
FORMUL      NPD    C14 H14 O1

RESIDUE   NPE     33
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   O1N  O2N
CONECT      O1N    1 N1
CONECT      O2N    1 N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3P
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3P    2 C4   P
CONECT      P      4 O3P  O1P  O2P  C7
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      C7     4 P    C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O1   O2
CONECT      O1     1 C11
CONECT      O2     2 C11  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO2    1 O2
END   
HET    NPE             33
HETNAM     NPE 5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
FORMUL      NPE    C11 H13 N1 O7 P1 1-

RESIDUE   NPF     35
CONECT      C1     3 C2   C6   O1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6   O6A  O6B
CONECT      O6A    1 N6
CONECT      O6B    1 N6
CONECT      O1'    2 C1   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O5'    2 C1'  C5'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
END   
HET    NPF             35
HETNAM     NPF ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE
FORMUL      NPF    C12 H15 N1 O7

RESIDUE   NPG     31
CONECT      O61    1 C6
CONECT      O62    2 C6   H62
CONECT      C6     3 O61  O62  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      O31    1 C3
CONECT      C3     3 C4   O31  N1
CONECT      N1     3 C3   C1   HN1
CONECT      O11    1 C2
CONECT      O12    2 C2   H12
CONECT      C2     3 O11  O12  C1
CONECT      C1     4 N1   C2   CG   H1
CONECT      CG     3 C1   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H62    1 O62
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    NPG             31
HETNAM     NPG N-SUCCINYL PHENYLGLYCINE
FORMUL      NPG    C12 H13 N1 O5

RESIDUE   NPH     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ   NZ
CONECT      OZ     1 CE
CONECT      NZ     3 CE   C6   HZ
CONECT      C6     3 NZ   C5   C6A
CONECT      C5     3 C6   C4A  H5
CONECT      C6A    3 C6   C10  C7
CONECT      C4A    3 C5   C4   C1A
CONECT      C10    3 C6A  C1A  N10
CONECT      C7     3 C6A  C8   H7
CONECT      C4     3 C4A  C3   H4
CONECT      C1A    3 C4A  C10  N1
CONECT      N10    2 C10  C9
CONECT      C8     3 C7   C9   H8
CONECT      C3     3 C4   C2   H3
CONECT      N1     2 C1A  C2
CONECT      C9     3 N10  C8   H9
CONECT      C2     3 C3   N1   HC2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HZ     1 NZ
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      HC2    1 C2
CONECT      HXT    1 OXT
END   
HET    NPH             41
HETNAM     NPH CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE
FORMUL      NPH    C17 H16 N4 O3 S1

RESIDUE   NPI     25
CONECT      CA     4 CB   C    N    HA
CONECT      CB     4 CA   C4   H31  H32
CONECT      C4     4 CB   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO
CONECT      HA     1 CA
CONECT      H31    1 CB
CONECT      H32    1 CB
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 O72
END   
HET    NPI             25
HETSYN     NPI L-2-AMINOPIMELIC ACID
HETNAM     NPI (2S)-2-aminoheptanedioic acid
FORMUL      NPI    C7 H13 N1 O4

RESIDUE   NPJ     57
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O1A    2 C1A  C4B
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O5A    2 C1A  C5A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O1B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O1B    2 C1B  C4C
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1C    3 C2C  C6C  N1C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 O1B  C3C  C5C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      N1C    3 C1C  O2C  O3C
CONECT      O2C    1 N1C
CONECT      O3C    1 N1C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    NPJ             57
HETSYN     NPJ P-NITROPHENYL MALTOSIDE
HETNAM     NPJ 4-NITROPHENYL 4-O-ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GALACT
HETNAM   2 NPJ OPYRANOSIDE
FORMUL      NPJ    C18 H25 N1 O13

RESIDUE   NPK     56
CONECT      N1     3 C3   C5   C30
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   HN2
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H6A
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  O11  O12
CONECT      O11    1 C11
CONECT      O12    2 C11 HO12
CONECT      C30    3 N1   O31  O32
CONECT      O31    1 C30
CONECT      O32    2 C30  C33
CONECT      C33    4 O32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    3 C33  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  O44
CONECT      C38    3 C37  C39  O46
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  N40
CONECT      N40    3 C40  O54  O55
CONECT      O44    2 C37  C45
CONECT      C45    4 O44  O46  H45 H45A
CONECT      O46    2 C38  C45
CONECT      O54    1 N40
CONECT      O55    1 N40
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO12    1 O12
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H45    1 C45
CONECT     H45A    1 C45
END   
HET    NPK             56
HETNAM     NPK 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-y
HETNAM   2 NPK l)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imida
HETNAM   3 NPK zol-4-yl]pentanoic acid
FORMUL      NPK    C20 H23 N3 O9 S1

RESIDUE   NPL     33
CONECT      N1     3 C1   C2   C6
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2   H21  H22  H23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4   H41  H42
CONECT      N4     3 C4A HN41 HN42
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P  H51  H52
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2A
CONECT      H22    1 C2A
CONECT      H23    1 C2A
CONECT      HO3    1 O3
CONECT      H41    1 C4A
CONECT      H42    1 C4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H51    1 C5A
CONECT      H52    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H6     1 C6
END   
HET    NPL             33
HETNAM     NPL N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5-PHOSPHATE
FORMUL      NPL    C9 H16 N2 O5 P1 1+

RESIDUE   NPM     49
CONECT      N11    2 C1A  C1E
CONECT      N12    2 C1F  C1G
CONECT      N13    2 C1Q  C1T
CONECT      N14    2 C1U  C1Y
CONECT      C1A    3 N11  C1B  H1A
CONECT      C1B    3 C1A  C1C  H1B
CONECT      C1C    3 C1B  C1D  H1C
CONECT      C1D    3 C1C  C1E  H1D
CONECT      C1E    3 N11  C1D  C1F
CONECT      C1F    3 N12  C1E  H1F
CONECT      C1G    3 N12  C1H  C1L
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  H1I
CONECT      C1J    3 C1I  C1K  C1M
CONECT      C1K    3 C1J  C1L  H1K
CONECT      C1L    3 C1G  C1K  H1L
CONECT      C1M    4 C1J  C1N H1M1 H1M2
CONECT      C1N    3 C1M  C1O  C1S
CONECT      C1O    3 C1N  C1P  H1O
CONECT      C1P    3 C1O  C1Q  H1P
CONECT      C1Q    3 N13  C1P  C1R
CONECT      C1R    3 C1Q  C1S  H1R
CONECT      C1S    3 C1N  C1R  H1S
CONECT      C1T    3 N13  C1U  H1T
CONECT      C1U    3 N14  C1T  C1V
CONECT      C1V    3 C1U  C1W  H1V
CONECT      C1W    3 C1V  C1X  H1W
CONECT      C1X    3 C1W  C1Y  H1X
CONECT      C1Y    3 N14  C1X  H1Y
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1I    1 C1I
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT      H1O    1 C1O
CONECT      H1P    1 C1P
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H1T    1 C1T
CONECT      H1V    1 C1V
CONECT      H1W    1 C1W
CONECT      H1X    1 C1X
CONECT      H1Y    1 C1Y
END   
HET    NPM             49
HETSYN     NPM 1,1-BIS(N-(4-PHENYL)-2-PYRIDYLCARBOXALDIMINE)METHANE
HETNAM     NPM N-[(1E)-PYRIDIN-2-YLMETHYLENE]-N-[4-(4-{[(1E)-PYRIDIN-2
HETNAM   2 NPM -YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE
FORMUL      NPM    C25 H20 N4

RESIDUE   NPN     12
CONECT      C      1 N
CONECT      N      2 C    C1
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NPN             12
HETNAM     NPN N-PROPYL ISOCYANIDE
FORMUL      NPN    C4 H7 N1

RESIDUE   NPO     15
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   OH
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OH     2 C4   HO
CONECT      N1     3 C1   O2   O3
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 OH
END   
HET    NPO             15
HETNAM     NPO P-NITROPHENOL
FORMUL      NPO    C6 H5 N1 O3

RESIDUE   NPP     55
CONECT      N1     3 O1   C2   C6
CONECT      O1     1 N1
CONECT      C2     4 N1   CM1  CM2  C3
CONECT      CM1    4 C2  HM11 HM12 HM13
CONECT      CM2    4 C2  HM21 HM22 HM23
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   N2   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   CM3  CM4
CONECT      CM3    4 C6  HM31 HM32 HM33
CONECT      CM4    4 C6  HM41 HM42 HM43
CONECT      N2     3 C4   C7   HN2
CONECT      C7     3 N2   C8   C12
CONECT      C8     3 C7   N3   C9
CONECT      N3     3 C8   O2   O3
CONECT      O2     1 N3
CONECT      O3     1 N3
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   C11
CONECT      N4     3 C10  O4   O5
CONECT      O4     1 N4
CONECT      O5     1 N4
CONECT      C11    3 C10  C12  N5
CONECT      C12    3 C7   C11  H12
CONECT      N5     3 C11  C13  HN5
CONECT      C13    4 N5   C14 H131 H132
CONECT      C14    4 C13  N6  H141 H142
CONECT      N6     3 C14 HN61 HN62
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      HN5    1 N5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NPP             55
HETNAM     NPP N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1
HETNAM   2 NPP -OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE
FORMUL      NPP    C17 H27 N6 O5 1-

RESIDUE   NPR     31
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N12
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     1 C4
CONECT      C6     3 C4   N7   C11
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   C13
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 C6   N10  N12
CONECT      N12    3 C2   C11  H12
CONECT      C13    4 C8   O14  C15  H13
CONECT      O14    2 C13  H14
CONECT      C15    4 C13  O16  C17  H15
CONECT      O16    2 C15  H16
CONECT      C17    4 C15  O18 H171 H172
CONECT      O18    2 C17  H18
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
END   
HET    NPR             31
HETSYN     NPR 7,8-DIHYDRONEOPTERIN
HETNAM     NPR 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PT
HETNAM   2 NPR ERIDINONE
FORMUL      NPR    C9 H13 N5 O4

RESIDUE   NPS     31
CONECT      C1     3 O2   C2   C6
CONECT      O2     2 C1   C12
CONECT      C2     3 C1   C3   H2
CONECT      C14    4 C8   C10  C15  H14
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C14  C7   C11
CONECT      C10    4 C14 H101 H102 H103
CONECT      C13    3 C5   C11  H13
CONECT      C11    3 C8   C13  H11
CONECT      C12    4 O2  H121 H122 H123
CONECT      O      2 C15  H
CONECT      OXT    1 C15
CONECT      C15    3 C14  O    OXT
CONECT      H      1 O
CONECT      H14    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    NPS             31
HETSYN     NPS NAPROXEN
HETNAM     NPS (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
FORMUL      NPS    C14 H14 O3

RESIDUE   NPT     19
CONECT      N      3 C1   HN1  HN2
CONECT      C1     4 N    C2   H11  H12
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   H41  H42  H43
CONECT      C5     4 C2   H51  H52  H53
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    NPT             19
HETNAM     NPT NEOPENTYLAMINE
FORMUL      NPT    C5 H13 N1

RESIDUE   NPU     24
CONECT      O1     2 CB2  HO1
CONECT      C2     4 CA2  H2   H2A  H2B
CONECT      N2     3 CA2  HN2 HN2A
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      CB2    4 O1   CA2  CG2  HB2
CONECT      CD3    3 CE3  CG2  HD3
CONECT      CD4    3 CE4  CG2  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
END   
HET    NPU             24
HETNAM     NPU (1R,2R)-2-amino-1-phenylpropan-1-ol
FORMUL      NPU    C9 H13 N1 O1

RESIDUE   NPV     41
CONECT      C4     3 C5   C9   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  C8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C7   C11  N19
CONECT      C15    3 C14  N16  H15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C3     3 C4   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HO2
CONECT      C8     3 C7   C9   H8
CONECT      N19    2 C10  C18
CONECT      C14    3 C15  C13  H14
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  C18
CONECT      C18    3 N19  C17  C20
CONECT      C20    3 C18  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C25  C23  N26
CONECT      N26    3 C24  O27  O28
CONECT      O27    1 N26
CONECT      O28    1 N26
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    NPV             41
HETNAM     NPV 4-[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl]benzoic acid
FORMUL      NPV    C21 H13 N3 O4

RESIDUE   NPW     81
CONECT      P      4 O1   O2   O3   O2A
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      PA     4 O5E  OA1  OA2  OA3
CONECT      PB     4 O5B  OA3  OB1  OB2
CONECT      C1A    4 C2A  O4D  N9A  H1A
CONECT      C1B    4 N1C  C2B  O4B  H1B
CONECT      N1C    3 C1B  C2C  C6C
CONECT      N1D    2 C2D  C6D
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 P    C2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    3 N1C  C3C  H2C
CONECT      C2D    3 N1D  N3D  H2D
CONECT      C3A    4 C2A  O3A  C4E  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    3 C2C  C4C  C7C
CONECT      N3D    2 C2D  C4D
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4C    4 C3C  C5C  H4C H4CA
CONECT      C4D    3 N3D  C5A  N9A
CONECT      O4D    2 C1A  C4E
CONECT      C4E    4 C3A  O4D  C5E  H4E
CONECT      C5A    3 C4D  C6D  N7A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PB   C5B
CONECT      C5C    4 C4C  C6C  H5C H5CA
CONECT      C5E    4 C4E  O5E  H5E H5EA
CONECT      O5E    2 PA   C5E
CONECT      C6C    4 N1C  C5C  O6C  H6C
CONECT      O6C    2 C6C HO6C
CONECT      C6D    3 N1D  C5A  N6D
CONECT      N6D    3 C6D HN6D HN6A
CONECT      N7A    2 C5A  C8A
CONECT      C7C    3 C3C  N7C  O7C
CONECT      N7C    3 C7C HN7C HN7A
CONECT      O7C    1 C7C
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C1A  C4D  C8A
CONECT      OA1    2 PA  HOA1
CONECT      OA2    1 PA
CONECT      OA3    2 PA   PB
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT      H2D    1 C2D
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4B    1 C4B
CONECT      H4C    1 C4C
CONECT     H4CA    1 C4C
CONECT      H4E    1 C4E
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H5E    1 C5E
CONECT     H5EA    1 C5E
CONECT      H6C    1 C6C
CONECT     HO6C    1 O6C
CONECT     HN6D    1 N6D
CONECT     HN6A    1 N6D
CONECT     HN7C    1 N7C
CONECT     HN7A    1 N7C
CONECT      H8A    1 C8A
xxCONECT     HOA1    1 OA1
xxCONECT     HOB2    1 OB2
END   
HET    NPW             81
HETNAM     NPW BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE D
HETNAM   2 NPW INUCLEOTIDE PHOSPHATE
FORMUL      NPW    C21 H32 N7 O18 P3

RESIDUE   NPX     31
CONECT      C1     3 O2   C2   C6
CONECT      O2     2 C1   C12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C13    3 C5   C11  H13
CONECT      C11    3 C8   C13  H11
CONECT      C12    4 O2  H121 H122 H123
CONECT      O      2 C15  H
CONECT      OXT    1 C15
CONECT      C15    3 C9   O    OXT
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H      1 O
END   
HET    NPX             31
HETSYN     NPX (R)-Naproxen
HETNAM     NPX (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid
FORMUL      NPX    C14 H14 O3

RESIDUE   NPY     18
CONECT      C1     3 C2   C8A  H11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NPY             18
HETNAM     NPY NAPHTHALENE
FORMUL      NPY    C10 H8

RESIDUE   NPZ     34
CONECT      C6     3 NAF  C5   N1
CONECT      NAF    3 C6  H1AF H2AF
CONECT      C5     3 C6   C4   CAO
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAT
CONECT      NAT    3 C4   CAU  NAP
CONECT      CAU    4 NAT H1AU H2AU H3AU
CONECT      NAP    2 NAT  CAO
CONECT      CAO    3 C5   NAP  CAG
CONECT      CAG    3 CAO  CAH  CAA
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAA    3 CAG  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAI  CAD
CONECT      CAI    3 CAH  CAC  CAJ
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAK  HAE
CONECT      CAK    3 CAE  CAJ  HAK
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
CONECT      H2     1 C2
CONECT     H1AU    1 CAU
CONECT     H2AU    1 CAU
CONECT     H3AU    1 CAU
CONECT      HAH    1 CAH
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
END   
HET    NPZ             34
HETNAM     NPZ 1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-
HETNAM   2 NPZ 4-amine
FORMUL      NPZ    C16 H13 N5

RESIDUE    NQ     19
CONECT      OAB    1 CAK
CONECT      CAK    3 OAB  CAM  CAI
CONECT      CAM    3 CAK  CAG  CAL
CONECT      CAG    3 CAM  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAL    3 CAM  CAF  CAJ
CONECT      CAJ    3 CAL  OAA  CAH
CONECT      OAA    1 CAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAK  CAH  OAC
CONECT      OAC    2 CAI  HAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAC    1 OAC
END   
HET    NQ              19
HETSYN     NQ  2-HYDROXY-1,4-NAPHTHOQUINONE
HETNAM     NQ  2-HYDROXYNAPHTHOQUINONE
FORMUL      NQ     C10 H6 O3

RESIDUE   NQB     58
CONECT      C1     4 C2   N5  H11C H12C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      C8     4 N3  H81C H82C H83C
CONECT      C9     3 C10  C25  H9
CONECT      C10    3 C9   C11  N5
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C26  H12
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C15  O24  N32
CONECT      C20    4 C21  C22  N32  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      N29    3 C30  C13  C28
CONECT      C30    3 N29  C25  O29
CONECT      N3     3 C2   C8   C4
CONECT      C4     4 N3   C5  H41C H42C
CONECT      C5     4 C4   N5  H51C H52C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C23  C13
CONECT      C23    4 C18 H231 H232 H233
CONECT      O24    1 C19
CONECT      C13    3 C14  N29  C18
CONECT      C25    3 C9   C30  C26
CONECT      C26    3 C12  C25  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 N29  N27  H28
CONECT      N5     3 C1   C10  C5
CONECT      O29    1 C30
CONECT      N32    3 C19  C20  H32
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H32    1 N32
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H28    1 C28
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    NQB             58
HETNAM     NQB N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-
HETNAM   2 NQB OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE
FORMUL      NQB    C24 H27 N5 O2

RESIDUE   NQG     83
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT      CAS    4 CAA  OBE HAS1 HAS2
CONECT      OBE    2 CAS  CBL
CONECT      CBL    3 OBE  OAK  CBT
CONECT      OAK    1 CBL
CONECT      CBT    4 CBL  CBS HBT1 HBT2
CONECT      CBS    4 CBT  OAL  CBK  HBS
CONECT      OAL    2 CBS HOAL
CONECT      CBK    3 CBS  OAJ  N
CONECT      OAJ    1 CBK
CONECT      N      3 CBK  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAT  HB1  HB2
CONECT      CAT    4 CB   CAM HAT1 HAT2
CONECT      CAM    2 CAT  NAC
CONECT      NAC    1 CAM
CONECT      C      3 CA   O    NBA
CONECT      O      1 C
CONECT      NBA    3 C    CBQ HNBA
CONECT      CBQ    4 NBA  CAX  CBJ  HBQ
CONECT      CAX    4 CBQ  CAU HAX1 HAX2
CONECT      CAU    4 CAX  CAV HAU1 HAU2
CONECT      CAV    4 CAU  NAZ HAV1 HAV2
CONECT      NAZ    3 CAV  CBG HNAZ
CONECT      CBG    3 NAZ  NAE  NAD
CONECT      NAE    3 CBG HAE1 HAE2
CONECT      NAD    2 CBG HNAD
CONECT      CBJ    3 CBQ  OAI  NBB
CONECT      OAI    1 CBJ
CONECT      NBB    3 CBJ  CBR HNBB
CONECT      CBR    4 NBB  CBH  CAY  HBR
CONECT      CBH    3 CBR  OAG  NAF
CONECT      OAG    1 CBH
CONECT      NAF    3 CBH HAF1 HAF2
CONECT      CAY    4 CBR  CBM HAY1 HAY2
CONECT      CBM    3 CAY  CBO  CAR
CONECT      CBO    3 CBM  CAQ  CBN
CONECT      CAQ    3 CBO  CAO  HAQ
CONECT      CAO    3 CAQ  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBN  HAP
CONECT      CBN    3 CBO  CAP  NBD
CONECT      NBD    3 CBN  CAR HNBD
CONECT      CAR    3 CBM  NBD  HAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT      HBS    1 CBS
CONECT     HOAL    1 OAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HNBA    1 NBA
CONECT      HBQ    1 CBQ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HNAZ    1 NAZ
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
CONECT     HNAD    1 NAD
CONECT     HNBB    1 NBB
CONECT      HBR    1 CBR
CONECT     HAF1    1 NAF
CONECT     HAF2    1 NAF
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HNBD    1 NBD
CONECT      HAR    1 CAR
END   
HET    NQG             83
HETNAM     NQG 5-AZANYLIDYNE-N-[(2S)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]
HETNAM   2 NQG -L-NORVALYL-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQG    C28 H39 N9 O7

RESIDUE   NQI     83
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAS    4 CAB  OBD HAS1 HAS2
CONECT      OBD    2 CAS  CBK
CONECT      CBK    3 OBD  OAK  CBS
CONECT      OAK    1 CBK
CONECT      CBS    4 CBK  CBR HBS1 HBS2
CONECT      CBR    4 CBS  OAL  CBJ  HBR
CONECT      OAL    2 CBR HOAL
CONECT      CBJ    3 CBR  OAJ  N
CONECT      OAJ    1 CBJ
CONECT      N      3 CBJ  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAM  HB1  HB2
CONECT      CAM    3 CB   CAA  HAM
CONECT      CAA    3 CAM HAA1 HAA2
CONECT      C      3 CA   O    NAZ
CONECT      O      1 C
CONECT      NAZ    3 C    CBP HNAZ
CONECT      CBP    4 NAZ  CAW  CBI  HBP
CONECT      CAW    4 CBP  CAT HAW1 HAW2
CONECT      CAT    4 CAW  CAU HAT1 HAT2
CONECT      CAU    4 CAT  NAY HAU1 HAU2
CONECT      NAY    3 CAU  CBF HNAY
CONECT      CBF    3 NAY  NAE  NAD
CONECT      NAE    2 CBF HNAE
CONECT      NAD    3 CBF HAD1 HAD2
CONECT      CBI    3 CBP  OAI  NBB
CONECT      OAI    1 CBI
CONECT      NBB    3 CBI  CBQ HNBB
CONECT      CBQ    4 NBB  CBG  CAX  HBQ
CONECT      CBG    3 CBQ  OAG  NAF
CONECT      OAG    1 CBG
CONECT      NAF    3 CBG HAF1 HAF2
CONECT      CAX    4 CBQ  CBL HAX1 HAX2
CONECT      CBL    3 CAX  CBN  CAR
CONECT      CBN    3 CBL  CAQ  CBM
CONECT      CAQ    3 CBN  CAO  HAQ
CONECT      CAO    3 CAQ  CAN  HAO
CONECT      CAN    3 CAO  CAP  HAN
CONECT      CAP    3 CAN  CBM  HAP
CONECT      CBM    3 CBN  CAP  NBC
CONECT      NBC    3 CBM  CAR HNBC
CONECT      CAR    3 CBL  NBC  HAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT      HBR    1 CBR
CONECT     HOAL    1 OAL
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HNAZ    1 NAZ
CONECT      HBP    1 CBP
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HNAY    1 NAY
CONECT     HNAE    1 NAE
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT     HNBB    1 NBB
CONECT      HBQ    1 CBQ
CONECT     HAF1    1 NAF
CONECT     HAF2    1 NAF
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT     HNBC    1 NBC
CONECT      HAR    1 CAR
END   
HET    NQI             83
HETNAM     NQI N~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AM
HETNAM   2 NQI INO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
FORMUL      NQI    C28 H40 N8 O7

RESIDUE   NR2     39
CONECT      S1     4 N24  O23  O22  C2
CONECT      N24    3 S1  H241 H242
CONECT      O23    1 S1
CONECT      O22    1 S1
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   N8   C4
CONECT      N8     3 C5   C9   HN8
CONECT      C9     3 N8   O13  N10
CONECT      O13    1 C9
CONECT      N10    3 C9   S11  H10
CONECT      S11    4 N10  O15  O14  C12
CONECT      O15    1 S11
CONECT      O14    1 S11
CONECT      C12    3 S11  C20  C16
CONECT      C20    3 C12  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C21  C17
CONECT      C21    4 C18 H211 H212 H213
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C12  C17  H16
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H10    1 N10
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    NR2             39
HETNAM     NR2 N-({[4-(AMINOSULFONYL)PHENYL]AMINO}CARBONYL)-4-METHYLBE
HETNAM   2 NR2 NZENESULFONAMIDE
FORMUL      NR2    C14 H15 N3 O5 S2

RESIDUE   NR3     50
CONECT      OAA    2 CAL HOAA
CONECT      OAB    2 CAM HOAB
CONECT      OAC    2 CAQ HOAC
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 CAS HOAE
CONECT      OAF    2 CAT HOAF
CONECT      OAG    2 CAU HOAG
CONECT      OAH    2 CAV HOAH
CONECT      OAI    1 SAZ
CONECT      OAJ    1 SAZ
CONECT      OAK    1 SAZ
CONECT      CAL    4 OAA  CAQ  HAL HALA
CONECT      CAM    4 OAB  CAW  HAM HAMA
CONECT      CAN    4 CAR  SAY  HAN HANA
CONECT      CAO    4 CAS  SAY  HAO HAOA
CONECT      OAP    2 CAX  SAZ
CONECT      CAQ    4 OAC  CAL  CAT  HAQ
CONECT      CAR    4 OAD  CAN  CAU  HAR
CONECT      CAS    4 OAE  CAO  CAX  HAS
CONECT      CAT    4 OAF  CAQ  CAV  HAT
CONECT      CAU    4 OAG  CAR  CAW  HAU
CONECT      CAV    4 OAH  CAT  CAX  HAV
CONECT      CAW    4 CAM  CAU  SAY  HAW
CONECT      CAX    4 OAP  CAS  CAV  HAX
CONECT      SAY    3 CAN  CAO  CAW
CONECT      SAZ    4 OAI  OAJ  OAK  OAP
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    NR3             50
HETNAM     NR3 (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy
HETNAM   2 NR3 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}
HETNAM   3 NR3 -2,3,4,5-tetrahydroxypentyl sulfate
FORMUL      NR3    C12 H24 O12 S2

RESIDUE   NR4     50
CONECT      OAA    2 CAL HOAA
CONECT      OAB    2 CAM HOAB
CONECT      OAC    2 CAQ HOAC
CONECT      OAD    2 CAR HOAD
CONECT      OAE    2 CAS HOAE
CONECT      OAF    2 CAT HOAF
CONECT      OAG    2 CAU HOAG
CONECT      OAH    2 CAV HOAH
CONECT      OAI    1 SAZ
CONECT      OAJ    1 SAZ
CONECT      OAK    1 SAZ
CONECT      CAL    4 OAA  CAQ  HAL HALA
CONECT      CAM    4 OAB  CAW  HAM HAMA
CONECT      CAN    4 CAR  SAY  HAN HANA
CONECT      CAO    4 CAS  SAY  HAO HAOA
CONECT      OAP    2 CAX  SAZ
CONECT      CAQ    4 OAC  CAL  CAT  HAQ
CONECT      CAR    4 OAD  CAN  CAU  HAR
CONECT      CAS    4 OAE  CAO  CAX  HAS
CONECT      CAT    4 OAF  CAQ  CAV  HAT
CONECT      CAU    4 OAG  CAR  CAW  HAU
CONECT      CAV    4 OAH  CAT  CAX  HAV
CONECT      CAW    4 CAM  CAU  SAY  HAW
CONECT      CAX    4 OAP  CAS  CAV  HAX
CONECT      SAY    3 CAN  CAO  CAW
CONECT      SAZ    4 OAI  OAJ  OAK  OAP
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    NR4             50
HETNAM     NR4 (1S,2R,3S,4R)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hy
HETNAM   2 NR4 droxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}
HETNAM   3 NR4 -2,3,4,5-tetrahydroxypentyl sulfate
FORMUL      NR4    C12 H24 O12 S2

RESIDUE   NR9     37
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAB    3 CAA  CAC  CAK
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAE    3 CAD  CAF  NAG
CONECT      CAF    3 CAC  CAE  CAI
CONECT      NAG    2 CAE  CAH
CONECT      CAH    3 NAG  CAJ  HAH
CONECT      CAI    3 CAF  CAJ  HAI
CONECT      CAJ    3 CAH  CAI  HAJ
CONECT      CAK    3 CAB  CAL  HAK
CONECT      CAL    3 CAK  CAM  SAP
CONECT      CAM    3 CAL  NAN  OAQ
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAN  SAP  NAR
CONECT      SAP    2 CAL  CAO
CONECT      OAQ    1 CAM
CONECT      NAR    3 CAO  CAS HNAR
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    3 CAS  SAU  CAX
CONECT      SAU    2 CAT  CAV
CONECT      CAV    3 SAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAT  CAW  HAX
CONECT      HAA    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HNAR    1 NAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    NR9             37
HETNAM     NR9 (5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth
HETNAM   2 NR9 yl)amino]-1,3-thiazol-4(5H)-one
FORMUL      NR9    C18 H13 N3 O1 S2

RESIDUE   NRA     27
CONECT      C10    3 C09  C11  H10
CONECT      C13    3 C15  C11  O14
CONECT      C15    3 C13  C16  H15
CONECT      O01    2 C02 HO01
CONECT      C02    3 O01  C03  C19
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  O05  C06
CONECT      O05    2 C04 HO05
CONECT      C06    3 C04  C07  C18
CONECT      C07    3 C06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C16
CONECT      C11    3 C10  C13  O12
CONECT      O12    2 C11 HO12
CONECT      O14    2 C13 HO14
CONECT      C16    3 C15  C09  O17
CONECT      O17    2 C16  C18
CONECT      C18    3 C06  O17  C19
CONECT      C19    3 C02  C18  H19
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     HO01    1 O01
CONECT      H03    1 C03
CONECT     HO05    1 O05
CONECT     HO12    1 O12
CONECT     HO14    1 O14
CONECT      H19    1 C19
END   
HET    NRA             27
HETSYN     NRA 1,3,6,7-tetrahydroxy-9H-xanthen-9-one
HETNAM     NRA norathyriol
FORMUL      NRA    C13 H8 O6

RESIDUE   NRB     83
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O1   C27  H3
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   O2   C5
CONECT      O2     1 C4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C5   O3   C8
CONECT      O3     1 C7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C10    4 C8   O4   C19  H10
CONECT      O4     2 C10  C11
CONECT      C11    4 O4   O5   C18  H11
CONECT      O5     2 C11  C12
CONECT      C12    4 O5   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  N1   C18  H15
CONECT      N1     3 C15  C16  C17
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 C11  C15  O6   H18
CONECT      O6     2 C18  H6
CONECT      C19    4 C10  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  O7   C25
CONECT      O7     1 C24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    4 C3   C26  C28  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H8     1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT      H6     1 O6
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    NRB             83
HETNAM     NRB NARBOMYCIN
FORMUL      NRB    C28 H47 N1 O7

RESIDUE   NRG     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     4 CG   NE  HCD1 HCD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   N1  HNH1
CONECT      NH2    2 CZ  HNH2
CONECT      C      3 CA   OA1  OA2
CONECT      OA1    1 C
CONECT      OA2    2 C   HOA2
CONECT      N1     3 NH1  O2   O3
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HOA2    1 OA2
END   
HET    NRG             28
HETSYN     NRG NNA
HETNAM     NRG N-OMEGA-NITRO-L-ARGININE
FORMUL      NRG    C6 H13 N5 O4

RESIDUE   NRH     21
CONECT      C5     3 C6   C4   H1
CONECT      C6     3 C5   N1   H2
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H3
CONECT      C4     3 C5   C9   C3
CONECT      C9     3 C4   C10  C8
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C3     3 C2   C4   N7
CONECT      N7     3 C3   C8   H6
CONECT      C8     3 C9   N7   C13
CONECT      C13    3 C8   C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C2
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 N7
CONECT      H7     1 C13
CONECT      H8     1 C12
END   
HET    NRH             21
HETSYN     NRH 9H-beta-carboline
HETNAM     NRH Norharmane
FORMUL      NRH    C11 H8 N2

RESIDUE   NRI     24
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  N1'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  C6'  H4'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C6'    4 C4'  N1'  H6' H6''
CONECT      N1'    3 C2'  C6' HN1'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H6''    1 C6'
CONECT     HN1'    1 N1'
CONECT     HO3'    1 O3'
END   
HET    NRI             24
HETNAM     NRI PHOSPHORIC ACID MONO-(4-HYDROXY-PYRROLIDIN-3-YLMETHYL) 
HETNAM   2 NRI ESTER
FORMUL      NRI    C5 H12 N1 O5 P1

RESIDUE   NRM     32
CONECT      C1     3 C7   C8   C10
CONECT      N1     3 C5   C11  HN1
CONECT      S1     2 N6   C11
CONECT      C2     3 C3   N3   H2
CONECT      N2     2 C6   C9
CONECT      C3     3 C2   N7   H3
CONECT      N3     3 C2   C6   C7
CONECT      N4     3 N5   C10  HN4
CONECT      C5     3 N1   C6   N7
CONECT      N5     2 N4   C8
CONECT      C6     3 N2   N3   C5
CONECT      N6     2 S1   C14
CONECT      C7     3 C1   N3   C9
CONECT      N7     2 C3   C5
CONECT      C8     3 C1   N5   H8
CONECT      C9     3 N2   C7   H9
CONECT      C10    3 C1   N4   H10
CONECT      C11    3 N1   S1   C12
CONECT      C12    3 C11  C14  H12
CONECT      C13    4 C14  H13 H13A H13B
CONECT      C14    3 N6   C12  C13
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      HN4    1 N4
END   
HET    NRM             32
HETNAM     NRM N-(3-methylisothiazol-5-yl)-3-(1H-pyrazol-4-yl)imidazo[
HETNAM   2 NRM 1,2-a]pyrazin-8-amine
FORMUL      NRM    C13 H11 N7 S1

RESIDUE   NRO     37
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C8   N5
CONECT      C8     3 C4   C10  H8
CONECT      C10    3 C8   O11  C12
CONECT      C14    3 C15  O11  C13
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C20  H16
CONECT      C17    3 C15  C18  H17
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C16  C19  C21
CONECT      C21    3 C20  O22  O23
CONECT      N5     3 C4   O6   O7
CONECT      O6     1 N5
CONECT      O7     1 N5
CONECT      O11    2 C10  C14
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      C18    3 C17  C19  H18
CONECT      O22    1 C21
CONECT      O23    2 C21 HO23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     HO23    1 O23
END   
HET    NRO             37
HETNAM     NRO 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
FORMUL      NRO    C16 H15 N1 O5

RESIDUE   NRP     43
CONECT      C      3 O    OXT  CA3
CONECT      N      2 CA1  HN
CONECT      O      1 C
CONECT      C1     3 N2   N3   CA1
CONECT      C2     3 O2   N3   CA2
CONECT      N2     2 C1   CA2
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      OXT    2 C    HXT
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CA1    3 N    C1   CB1
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C    N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CD3    4 CG1  HD3 HD3A HD3B
CONECT      CD4    4 CG1  HD4 HD4A HD4B
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG1    4 CB1  CD3  CD4  HG1
CONECT      CG2    3 CB2  CD1  CD2
CONECT      HN     1 N
CONECT      HXT    1 OXT
CONECT      HOH    1 OH
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
CONECT      HD4    1 CD4
CONECT     HD4A    1 CD4
CONECT     HD4B    1 CD4
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HG1    1 CG1
END   
HET    NRP             43
HETSYN     NRP CHROMOPHORE (LEU-TYR-GLY)
HETNAM     NRP {4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutan
HETNAM   2 NRP imidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      NRP    C17 H19 N3 O4

RESIDUE   NRQ     41
CONECT      N1     2 CA1  H2
CONECT      CE     4 SD  HE1A HE2A  HE3
CONECT      SD     2 CE   CG1
CONECT      CG1    4 SD   CB1 HG11 HG12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    3 N1   CB1  C1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      H2     1 N1
CONECT     HE1A    1 CE
CONECT     HE2A    1 CE
CONECT      HE3    1 CE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HOH    1 OH
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    NRQ             41
HETSYN     NRQ CHROMOPHORE (MET-TYR-GLY)
HETNAM     NRQ {(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propani
HETNAM   2 NRQ midoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      NRQ    C16 H17 N3 O4 S1

RESIDUE   NRT     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 O4'  C2'  C60  H4'
CONECT      O4'    2 C4'  C14
CONECT      C3'    4 C2'  C14 H3'1 H3'2
CONECT      C2'    4 C4'  C3' H2'1 H2'2
CONECT      N9     3 C4   C8   H9
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      C14    4 O4'  C3' H141 H142
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
END   
HET    NRT             30
HETNAM     NRT 6-(TETRAHYDRO-2-FURANYLMETHOXY)-9H-PURIN-2-AMINE
FORMUL      NRT    C10 H13 N5 O2

RESIDUE   NRU     25
CONECT      N1     4 RU  HN11  HN1 HN12
CONECT      N4     4 RU   HN4 HN41 HN42
CONECT      N5     4 RU   HN5 HN51 HN52
CONECT      N2     4 RU   HN2 HN21 HN22
CONECT      N3     4 RU   HN3 HN31 HN32
CONECT      N6     4 RU   HN6 HN61 HN62
CONECT     HN11    1 N1
CONECT      HN1    1 N1
CONECT     HN12    1 N1
CONECT      HN4    1 N4
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      HN5    1 N5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN2    1 N2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN6    1 N6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    NRU             25
HETSYN     NRU HEXAAMINORUTHENIUM
HETNAM     NRU RUTHENIUM (III) HEXAAMINE ION
FORMUL      NRU    H18 N6 Ru1 3+

RESIDUE   NS1    100
CONECT      C1     4 CM1  CM2  C2   H1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  CM3  CM4
CONECT      CM3    4 C36 HM31 HM32 HM33
CONECT      CM4    4 C36 HM41 HM42 HM43
CONECT      H1     1 C1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    NS1            100
HETNAM     NS1 15-trans-1,2-dihydroneurosporene
FORMUL      NS1    C40 H60

RESIDUE   NS3     56
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C1   H5   H5A
CONECT      C1     4 C2   C5   C6   H1
CONECT      C6     4 C1   N2   N1   H6
CONECT      N2     3 C6   C8   HN2
CONECT      N1     3 C6   S1   HN1
CONECT      S1     4 N1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     3 S1   C9   C8
CONECT      C9     3 C7   C10  H9
CONECT      C8     3 N2   C7   C12
CONECT      C12    3 C8   C11  H12
CONECT      C11    3 C12  C13  C10
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C10    3 C9   C11  S2
CONECT      S2     4 C10  O3   O4   N3
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N3     3 S2   C14  C17
CONECT      C14    4 N3   C15  H14 H14A
CONECT      C15    4 C14  N4   H15 H15A
CONECT      N4     3 C15  C18  C16
CONECT      C18    4 N4   H18 H18A H18B
CONECT      C16    4 N4   C17  H16 H16A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    NS3             56
HETNAM     NS3 (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)
HETNAM   2 NS3 sulfonyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dio
HETNAM   3 NS3 xide
FORMUL      NS3    C18 H28 N4 O4 S2

RESIDUE   NS4     39
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   S1   HN1
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C7
CONECT      C2     3 C1   C3   O5
CONECT      N2     3 O3   C4   O4
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 N2
CONECT      C4     3 N2   C3   C5
CONECT      O4     1 N2
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C2   C8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S1   H7   H7A  H7B
CONECT      C8     4 O5   C9   C13  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
END   
HET    NS4             39
HETNAM     NS4 N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide
FORMUL      NS4    C13 H18 N2 O5 S1

RESIDUE   NS5    100
CONECT      C1     4 CM1  CM2  C2   H1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C12
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C23
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C33
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  CM3  CM4
CONECT      CM3    4 C36 HM31 HM32 HM33
CONECT      CM4    4 C36 HM41 HM42 HM43
CONECT      H1     1 C1
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    NS5            100
HETNAM     NS5 15-cis-1,2-dihydroneurosporene
FORMUL      NS5    C40 H60

RESIDUE   NS6     54
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C1   H5   H5A
CONECT      C1     4 C2   C5   C6   H1
CONECT      C6     4 C1   C9   N1   H6
CONECT      C9     4 C6   C8   H9   H9A
CONECT      N1     3 C6   S1   HN1
CONECT      S1     4 N1   O2   O1   C7
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C7     3 S1   C10  C8
CONECT      C10    3 C7   C11  H10
CONECT      C8     3 C9   C7   C13
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  S2
CONECT      S2     4 C11  O3   O4   N2
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N2     3 S2   C14  C17
CONECT      C14    4 N2   C15  H14 H14A
CONECT      C15    4 C14  N3   H15 H15A
CONECT      N3     3 C15  C18  C16
CONECT      C18    4 N3   H18 H18A H18B
CONECT      C16    4 N3   C17  H16 H16A
CONECT      C17    4 N2   C16  H17 H17A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    NS6             54
HETNAM     NS6 (3R)-3-cyclopentyl-7-[(4-methylpiperazin-1-yl)sulfonyl]
HETNAM   2 NS6 -3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
FORMUL      NS6    C18 H27 N3 O4 S2

RESIDUE   NS7     57
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C1   H5   H5A
CONECT      C1     4 C2   C5   C6   H1
CONECT      C6     4 C1   C9   N1   H6
CONECT      C9     4 C6   C8   H9   H9A
CONECT      N1     3 C6   S1   HN1
CONECT      S1     4 N1   O1   O2   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C7     3 S1   C10  C8
CONECT      C10    3 C7   C11  H10
CONECT      C8     3 C9   C7   C13
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C14  C11
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C11    3 C10  C12  S2
CONECT      S2     4 C11  O3   O4   N2
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N2     3 S2   C15  C18
CONECT      C15    4 N2   C16  H15 H15A
CONECT      C16    4 C15  N3   H16 H16A
CONECT      N3     3 C16  C19  C17
CONECT      C19    4 N3   H19 H19A H19B
CONECT      C17    4 N3   C18  H17 H17A
CONECT      C18    4 N2   C17  H18 H18A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    NS7             57
HETNAM     NS7 (3R)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)
HETNAM   2 NS7 sulfonyl]-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide
FORMUL      NS7    C19 H29 N3 O4 S2

RESIDUE   NS9     55
CONECT      N1     2 N2   C9
CONECT      N2     3 N1   C3   C7
CONECT      C3     3 N2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   N18
CONECT      N6     2 C5   C7
CONECT      C7     3 N2   N6   C8
CONECT      C8     3 C7   C9   C26
CONECT      C9     3 N1   C8   H9
CONECT      N10    3 C3   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N18    3 C5   C19 HN18
CONECT      C19    4 N18  C20  C23  H19
CONECT      C20    4 C19  C21  O25  H20
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C21 HO22
CONECT      C23    4 C19  O24  H23 H23A
CONECT      O24    2 C23 HO24
CONECT      O25    2 C20 HO25
CONECT      C26    4 C8   C27  C28  H26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO24    1 O24
CONECT     HO25    1 O25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    NS9             55
HETNAM     NS9 (2S,3S)-3-{[7-(benzylamino)-3-(1-methylethyl)pyrazolo[1
HETNAM   2 NS9 ,5-a]pyrimidin-5-yl]amino}butane-1,2,4-triol
FORMUL      NS9    C20 H27 N5 O3

RESIDUE   NSA     19
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      C2     3 C1   O1   N1
CONECT      O1     1 C2
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      N1     3 C2   C3   HN1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   N1   C4
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H4     1 C4
END   
HET    NSA             19
HETNAM     NSA 2,2-DICHLORO-N-PHENYL-ACETAMIDE
FORMUL      NSA    C8 H7 Cl2 N1 O1

RESIDUE   NSB     27
CONECT      O50    2 S8   H50
CONECT      S8     4 O50  O46  O48  C6
CONECT      O46    1 S8
CONECT      O48    1 S8
CONECT      C6     4 S8   C4   H61  H62
CONECT      C4     4 C6   C2   H41  H42
CONECT      C2     4 C4   N1   H21  H22
CONECT      N1     4 C2   C20  C18  C16
CONECT      C20    4 N1  H201 H202 H203
CONECT      C18    4 N1  H181 H182 H183
CONECT      C16    4 N1  H161 H162 H163
CONECT      H50    1 O50
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    NSB             27
HETNAM     NSB N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM
FORMUL      NSB    C6 H16 N1 O3 S1 1+

RESIDUE   NSC     48
CONECT      C12    3 C3   C11  H12
CONECT      C3     3 C12  C2   C4
CONECT      C2     3 C3   N1   C7
CONECT      N1     3 C2  HN11 HN12
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C8   N5
CONECT      C8     4 C6   H81  H82  H83
CONECT      N5     2 C6   C4
CONECT      C4     3 C3   N5   C9
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  N13
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  O28  N15
CONECT      O28    1 C14
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  C17  C27
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C24  C19
CONECT      C24    3 C18  N25  C23
CONECT      N25    3 C24 H251 H252
CONECT      C23    3 C24  C21  H23
CONECT      C21    3 C23  C20  N22
CONECT      C20    4 C21 H201 H202 H203
CONECT      N22    2 C21  C19
CONECT      C19    3 C18  N22  C26
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C16  C26  H27
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 N13
CONECT      H15    1 N15
CONECT      H17    1 C17
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H23    1 C23
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    NSC             48
HETNAM     NSC N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
FORMUL      NSC    C21 H20 N6 O1

RESIDUE   NSD     26
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 C3   C4   H7
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     3 C6   HN3 HN3A
CONECT      C4     4 N2   C5   H4   H17
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N3   C5   H6   H6A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H7     1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H17    1 C4
END   
HET    NSD             26
HETNAM     NSD N-(3-aminopropyl)propane-1,3-diamine
FORMUL      NSD    C6 H17 N3

RESIDUE   NSI     63
CONECT      O52    1 S48
CONECT      S48    4 O52  O50  C51  N17
CONECT      O50    1 S48
CONECT      C51    3 S48  C55  C54
CONECT      C55    3 C51  C56  H55
CONECT      C56    3 C55  C53  H56
CONECT      C53    3 C56  C57  H53
CONECT      C57    3 C53  C54  H57
CONECT      C54    3 C51  C57  H54
CONECT      N17    3 S48  C15 HN17
CONECT      C15    3 N17  O16  C13
CONECT      O16    1 C15
CONECT      C13    3 C15  N10  C7
CONECT      N10    3 C13  C12  C6
CONECT      C12    4 N10  C34 H121 H122
CONECT      C34    3 C12  C37  C36
CONECT      C37    3 C34  C38  H37
CONECT      C38    3 C37  C35  H38
CONECT      C36    3 C34  C39  H36
CONECT      C39    3 C36  C43  C35
CONECT      C43    4 C39  F47  F46  F45
CONECT      F47    1 C43
CONECT      F46    1 C43
CONECT      F45    1 C43
CONECT      C35    3 C38  C39  H35
CONECT      C6     3 N10  C2   C3
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C4   H5
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C7     3 C13  C3   C14
CONECT      C3     3 C6   C1   C7
CONECT      C14    3 C7   C20  C19
CONECT      C20    3 C14  C21  H20
CONECT      C21    3 C20  C18  H21
CONECT      C19    3 C14  C22  H19
CONECT      C22    3 C19  C18  H22
CONECT      C18    3 C21  C22  O27
CONECT      O27    2 C18  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H57    1 C57
CONECT      H54    1 C54
CONECT     HN17    1 N17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    NSI             63
HETNAM     NSI 3-(4-METHOXYPHENYL)-N-(PHENYLSULFONYL)-1-[3-(TRIFLUOROM
HETNAM   2 NSI ETHYL)BENZYL]-1H-INDOLE-2-CARBOXAMIDE
FORMUL      NSI    C30 H23 F3 N2 O4 S1

RESIDUE   NSK     35
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      O3     1 C4
CONECT      C4     3 C3   O3   N1
CONECT      N1     3 C4   C5   HN1
CONECT      C5     4 N1   C6   C7   H5
CONECT      C6     3 C5   O4   O5
CONECT      O4     1 C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      N2     3 C10 HN21 HN22
CONECT      O5     2 C6   HO5
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO5    1 O5
END   
HET    NSK             35
HETSYN     NSK N~2~-(3-CARBOXYPROPANOYL)-L-LYSINE
HETNAM     NSK N-SUCCINYL LYSINE
FORMUL      NSK    C10 H18 N2 O5

RESIDUE   NSM      6
CONECT      O1     1 N
CONECT      N      2 O1   C1
CONECT      C1     4 N    H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    NSM              6
HETNAM     NSM NITROSOMETHANE
FORMUL      NSM    C1 H3 N1 O1

RESIDUE   NSN     25
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   O1   N3
CONECT      O1     1 C3
CONECT      N1     3 C2   C4   HN1
CONECT      C4     4 N1   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O2   O3
CONECT      O2     1 C6
CONECT      O3     1 C6
CONECT      C7     3 C4   N2   O4
CONECT      N2     3 C7  HN21 HN22
CONECT      O4     1 C7
CONECT      N3     3 C3  HN31 HN32
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    NSN             25
HETNAM     NSN N~2~-(2-AMINO-1-METHYL-2-OXOETHYLIDENE)ASPARAGINATE
FORMUL      NSN    C7 H11 N3 O4

RESIDUE   NSP     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CP  HCA1 HCA2
CONECT      CP     3 CA   CQ1  CQ2
CONECT      CQ1    3 CP   NR1  HQ1
CONECT      CQ2    3 CP   NQ2  NR2
CONECT      NR1    2 CQ1  CS
CONECT      NQ2    3 CQ2 HQ21 HQ22
CONECT      NR2    2 CQ2  CS
CONECT      CS     3 NR1  NR2  CS1
CONECT      CS1    4 CS  HS11 HS12 HS13
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT      HQ1    1 CQ1
CONECT     HQ21    1 NQ2
CONECT     HQ22    1 NQ2
CONECT     HS11    1 CS1
CONECT     HS12    1 CS1
CONECT     HS13    1 CS1
END   
HET    NSP             20
HETNAM     NSP 5-(AMINOMETHYL)-2-METHYLPYRIMIDIN-4-AMINE
FORMUL      NSP    C6 H10 N4

RESIDUE   NSS     52
CONECT      OAX    1 SBE
CONECT      SBE    4 OAX  OAY  NAT  O5'
CONECT      OAY    1 SBE
CONECT      NAT    3 SBE  C    HAT
CONECT      C      3 NAT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      4 CA   HN1  HN2  HN3
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      O5'    2 SBE  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HAT    1 NAT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    NSS             52
HETSYN     NSS ASN-SA
HETNAM     NSS 5'-O-[N-(L-ASPARAGINYL)SULFAMOYL]ADENOSINE
FORMUL      NSS    C14 H21 N8 O8 S1 1+

RESIDUE   NST     29
CONECT      N1     3 C2   S13  HN1
CONECT      C2     3 N1   C3   C4
CONECT      C3     3 C2   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C7   N2
CONECT      C7     3 C5   C6   H7
CONECT      N2     3 C6   O1   O2
CONECT      S13    4 N1   C15  O16  O17
CONECT      C15    3 S13  C18  C19
CONECT      O16    1 S13
CONECT      O17    1 S13
CONECT      C18    3 C15  S20  C21
CONECT      C19    3 C15  C22  H19
CONECT      S20    2 C18  C22
CONECT      C21    3 C18  O23  O24
CONECT      C22    3 C19  S20  H22
CONECT      O23    2 C21  H23
CONECT      O24    1 C21
CONECT      O1     1 N2
CONECT      O2     1 N2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 O23
END   
HET    NST             29
HETNAM     NST 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACI
HETNAM   2 NST D
FORMUL      NST    C11 H8 N2 O6 S2

RESIDUE   NSX    135
CONECT      C1     4 C2   C7   H1   H1A
CONECT      C2     3 C1   O3   N16
CONECT      O3     1 C2
CONECT      C4     3 C5   C9   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C13  C15  H10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C4   C11  C14
CONECT      C13    3 C10  C11  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C2   C17 HN16
CONECT      C17    4 N16  C18  C20  H17
CONECT      C18    3 C17  O19  N29
CONECT      O19    1 C18
CONECT      C20    4 C17  C69  H20 H20A
CONECT      C22    4 C23  C68  H22 H22A
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  C26  H24
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C24  C28  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C26  C27  C62
CONECT      N29    3 C18  C30 HN29
CONECT      C30    4 N29  C31  C38  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N36  N37
CONECT      N36    2 C35 HN36
CONECT      N37    3 C35 HN37 HN3A
CONECT      C38    3 C30  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  C44  H41
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C45  H44 H44A
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C45  C48  H46
CONECT      C47    3 C45  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C48  C49  O51
CONECT      O51    2 C50 HO51
CONECT      C52    3 C53  C57  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C52  C56  H57
CONECT      C58    4 C52  C59  H58 H58A
CONECT      C59    4 C58  N60  H59 H59A
CONECT      N60    3 C42  C59 HN60
CONECT      C62    3 C28  C63  C64
CONECT      C63    3 C62  C65  H63
CONECT      C64    3 C62  C66  H64
CONECT      C65    3 C63  C67  H65
CONECT      C66    3 C64  C67  H66
CONECT      C67    3 C65  C66  H67
CONECT      C68    3 C22  N72  O73
CONECT      C69    4 C20  C70  H69 H69A
CONECT      C70    4 C69  C71  H70 H70A
CONECT      C71    4 C70  N72  H71 H71A
CONECT      N72    3 C68  C71 HN72
CONECT      O73    1 C68
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT     HN36    1 N36
CONECT     HN37    1 N37
CONECT     HN3A    1 N37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HO51    1 O51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     HN60    1 N60
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     HN72    1 N72
CONECT     H69A    1 C69
CONECT     H70A    1 C70
END   
HET    NSX            135
HETNAM     NSX N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-
HETNAM   2 NSX (2-phenylethyl)-L-tyrosinamide
FORMUL      NSX    C57 H64 N8 O6

RESIDUE   NSY    134
CONECT      C1     4 C2   C7   H1   H1A
CONECT      C2     3 C1   O3   N16
CONECT      O3     1 C2
CONECT      C4     3 C5   C9   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C13  C15  H10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C4   C11  C14
CONECT      C13    3 C10  C11  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C2   C17 HN16
CONECT      C17    4 N16  C18  C20  H17
CONECT      C18    3 C17  O19  N29
CONECT      O19    1 C18
CONECT      C20    4 C17  C69  H20 H20A
CONECT      C22    4 C23  C68  H22 H22A
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C23  C26  H24
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C24  C28  H26
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C26  C27  C62
CONECT      N29    3 C18  C30 HN29
CONECT      C30    4 N29  C31  C38  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N36  N37
CONECT      N36    3 C35 HN36 HN3A
CONECT      N37    2 C35 HN37
CONECT      C38    3 C30  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  C44  H41
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C45  H44 H44A
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C45  C48  H46
CONECT      C47    3 C45  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C48  C49  H50
CONECT      C52    3 C53  C57  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C52  C56  H57
CONECT      C58    4 C52  C59  H58 H58A
CONECT      C59    4 C58  N60  H59 H59A
CONECT      N60    3 C42  C59 HN60
CONECT      C62    3 C28  C63  C64
CONECT      C63    3 C62  C65  H63
CONECT      C64    3 C62  C66  H64
CONECT      C65    3 C63  C67  H65
CONECT      C66    3 C64  C67  H66
CONECT      C67    3 C65  C66  H67
CONECT      C68    3 C22  N72  O73
CONECT      C69    4 C20  C70  H69 H69A
CONECT      C70    4 C69  C71  H70 H70A
CONECT      C71    4 C70  N72  H71 H71A
CONECT      N72    3 C68  C71 HN72
CONECT      O73    1 C68
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT     HN37    1 N37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     HN60    1 N60
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     HN72    1 N72
CONECT     H69A    1 C69
CONECT     H70A    1 C70
END   
HET    NSY            134
HETNAM     NSY N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-
HETNAM   2 NSY (2-phenylethyl)-L-phenylalaninamide
FORMUL      NSY    C57 H64 N8 O5

RESIDUE   NSZ    102
CONECT      C1     4 C2   C7   H11  H21
CONECT      C2     3 C1   O3   N16
CONECT      O3     1 C2
CONECT      C4     3 C5   C9   C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C13  C15  H10
CONECT      C11    3 C12  C13 H11A
CONECT      C12    3 C4   C11  C14
CONECT      C13    3 C10  C11  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C2   C17 HN16
CONECT      C17    4 N16  C18  C20  H17
CONECT      C18    3 C17  O19  N29
CONECT      O19    1 C18
CONECT      C20    4 C17  SG2 H120 H220
CONECT      C22    4 SG2 H122 H222 H322
CONECT      N29    3 C18  C30 HN29
CONECT      C30    4 N29  C31  C38  H30
CONECT      C31    4 C30  C32 H131 H231
CONECT      C32    4 C31  C33 H132 H232
CONECT      C33    4 C32  N34 H133 H233
CONECT      N34    3 C33  C35 HN34
CONECT      C35    3 N34  N36  N37
CONECT      N36    3 C35 H136 H236
CONECT      N37    2 C35 H137
CONECT      C38    3 C30  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  C44  H41
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C45 H144 H244
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C45  C48  H46
CONECT      C47    3 C45  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C48  C49  H50
CONECT      C52    3 C53  C57  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C52  C56  H57
CONECT      C58    4 C52  C59  H58 H58A
CONECT      C59    4 C58  N60  H59 H59A
CONECT      N60    3 C42  C59 HN60
CONECT      SG2    2 C20  C22
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H131    1 C31
CONECT     H231    1 C31
CONECT     H132    1 C32
CONECT     H232    1 C32
CONECT     H133    1 C33
CONECT     H233    1 C33
CONECT     HN34    1 N34
CONECT     H136    1 N36
CONECT     H236    1 N36
CONECT     H137    1 N37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT     H144    1 C44
CONECT     H244    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     HN60    1 N60
CONECT     H58A    1 C58
CONECT     H59A    1 C59
END   
HET    NSZ            102
HETNAM     NSZ N-(biphenyl-4-ylacetyl)-S-methyl-L-cysteinyl-D-arginyl-
HETNAM   2 NSZ N-(2-phenylethyl)-L-phenylalaninamide
FORMUL      NSZ    C41 H49 N7 O4 S1

RESIDUE    NT     57
CONECT      C1     3 N1   N2   N3
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C1   C2   HN3
CONECT      C2     4 N3   C3   H21  H22
CONECT      C3     3 C2   O1   N4
CONECT      O1     1 C3
CONECT      N4     3 C3   C4   HN4
CONECT      C4     3 N4   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N5   C9
CONECT      N5     3 C6   C8   C7
CONECT      C8     4 N5   H81  H82  H83
CONECT      C7     3 C4   N5   H7
CONECT      C9     3 C6   O2   N6
CONECT      O2     1 C9
CONECT      N6     3 C9   C10  HN6
CONECT      C10    3 N6   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N7   C15
CONECT      N7     3 C12  C14  C13
CONECT      C14    4 N7  H141 H142 H143
CONECT      C13    3 C10  N7   H13
CONECT      C15    3 C12  O3   N8
CONECT      O3     1 C15
CONECT      N8     3 C15  C16  HN8
CONECT      C16    4 N8   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  N9   N10
CONECT      N9     2 C18  HN9
CONECT      N10    3 C18 HN01 HN02
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H7     1 C7
CONECT      HN6    1 N6
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H13    1 C13
CONECT      HN8    1 N8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN9    1 N9
CONECT     HN01    1 N10
CONECT     HN02    1 N10
END   
HET    NT              57
HETNAM     NT  NETROPSIN
FORMUL      NT     C18 H26 N10 O3

RESIDUE   NT1    213
CONECT      C10    4 C11  C16 H101 H102
CONECT      C11    4 C10  O12  C13  H11
CONECT      O12    2 C11  C1C
CONECT      C13    4 C11  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      C16    4 C10  O17  C19  H16
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C19    4 C16  O1A  C1C  H19
CONECT      O1A    2 C19  C1B
CONECT      C1B    4 O1A H1B1 H1B2 H1B3
CONECT      C1C    4 O12  C19  O1D  H1C
CONECT      O1D    2 C1C  C20
CONECT      C20    4 O1D  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    4 C21  O24 H231 H232
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29  C2B
CONECT      C2B    4 O2A H2B1 H2B2 H2B3
CONECT      C2C    4 O22  C29  O30  H2C
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      O30    2 C2C  C32
CONECT      C32    4 O30  C33  C3B  H32
CONECT      C33    4 C32  O34  C35  H33
CONECT      O34    2 C33  C3H
CONECT      C35    4 C33  O36 H351 H352
CONECT      O36    2 C35  S37
CONECT      S37    4 O36  O38  O39  O3A
CONECT      O38    2 S37  H38
CONECT      O39    1 S37
CONECT      O3A    1 S37
CONECT      C3B    4 C32  O3C  C3E  H3B
CONECT      O3C    2 C3B  C3D
CONECT      C3D    4 O3C H3D1 H3D2 H3D3
CONECT      C3E    4 C3B  O3F  C3H  H3E
CONECT      O3F    2 C3E  C3G
CONECT      C3G    4 O3F H3G1 H3G2 H3G3
CONECT      C3H    4 O34  C3E  O3I  H3H
CONECT      O3I    2 C3H  C40
CONECT      C40    4 O3I  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4C
CONECT      C43    4 C41  O44  O45  H43
CONECT      O44    2 C43  H44
CONECT      O45    2 C43  H45
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46  C48
CONECT      C48    4 O47 H481 H482 H483
CONECT      C49    4 C46  O4A  C4C  H49
CONECT      O4A    2 C49  C4B
CONECT      C4B    4 O4A H4B1 H4B2 H4B3
CONECT      C4C    4 O42  C49  O4D  H4C
CONECT      O4D    2 C4C  C50
CONECT      C50    4 O4D  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    2 S55  H56
CONECT      O57    1 S55
CONECT      O58    1 S55
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59  S5B
CONECT      S5B    4 O5A  O5C  O5D  O5E
CONECT      O5C    2 S5B  H5C
CONECT      O5D    1 S5B
CONECT      O5E    1 S5B
CONECT      C5F    4 C59  O5G  C5L  H5F
CONECT      O5G    2 C5F  S5H
CONECT      S5H    4 O5G  O5I  O5J  O5K
CONECT      O5I    2 S5H  H5I
CONECT      O5J    1 S5H
CONECT      O5K    1 S5H
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C60
CONECT      C60    4 O5M  C61  C66  H60
CONECT      C61    4 C60  O62  C63  H61
CONECT      O62    2 C61  C6C
CONECT      C63    4 C61  O64  O65  H63
CONECT      O64    2 C63  H64
CONECT      O65    2 C63  H65
CONECT      C66    4 C60  O67  C69  H66
CONECT      O67    2 C66  C68
CONECT      C68    4 O67 H681 H682 H683
CONECT      C69    4 C66  O6A  C6C  H69
CONECT      O6A    2 C69  C6B
CONECT      C6B    4 O6A H6B1 H6B2 H6B3
CONECT      C6C    4 O62  C69  O6D  H6C
CONECT      O6D    2 C6C  C70
CONECT      C70    4 O6D  C71  C79  H70
CONECT      C71    4 C70  O72  C73  H71
CONECT      O72    2 C71  C7I
CONECT      C73    4 C71  O74 H731 H732
CONECT      O74    2 C73  S75
CONECT      S75    4 O74  O76  O77  O78
CONECT      O76    2 S75  H76
CONECT      O77    1 S75
CONECT      O78    1 S75
CONECT      C79    4 C70  O7A  C7C  H79
CONECT      O7A    2 C79  C7B
CONECT      C7B    4 O7A H7B1 H7B2 H7B3
CONECT      C7C    4 C79  O7D  C7I  H7C
CONECT      O7D    2 C7C  S7E
CONECT      S7E    4 O7D  O7F  O7G  O7H
CONECT      O7F    2 S7E  H7F
CONECT      O7G    1 S7E
CONECT      O7H    1 S7E
CONECT      C7I    4 O72  C7C H7I1 H7I2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT      H1C    1 C1C
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT      H2C    1 C2C
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 O38
CONECT      H3B    1 C3B
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3D3    1 C3D
CONECT      H3E    1 C3E
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3G3    1 C3G
CONECT      H3H    1 C3H
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H44    1 O44
CONECT      H45    1 O45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT      H4C    1 C4C
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H56    1 O56
CONECT      H59    1 C59
CONECT      H5C    1 O5C
CONECT      H5F    1 C5F
CONECT      H5I    1 O5I
CONECT      H5L    1 C5L
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H64    1 O64
CONECT      H65    1 O65
CONECT      H66    1 C66
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      H69    1 C69
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT      H6C    1 C6C
CONECT      H70    1 C70
CONECT      H71    1 C71
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H76    1 O76
CONECT      H79    1 C79
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT      H7C    1 C7C
CONECT      H7F    1 O7F
CONECT     H7I1    1 C7I
CONECT     H7I2    1 C7I
END   
HET    NT1            213
HETNAM     NT1 HEPARIN HEPTASACCHARIDE
FORMUL      NT1    C55 H98 O54 S6

RESIDUE   NT2     40
CONECT      S81    4 O82  O8Q  O8R  O8S
CONECT      O82    2 S81  C83
CONECT      C83    4 O82  C84  C8C  H83
CONECT      C84    4 C83  O85  C86  H84
CONECT      O85    2 C84  C8O
CONECT      C86    4 C84  O87 H861 H862
CONECT      O87    2 C86  S88
CONECT      C8C    4 C83  O8D  C8I  H8C
CONECT      O8D    2 C8C  S8E
CONECT      C8I    4 C8C  O8J  C8O  H8I
CONECT      O8J    2 C8I  S8K
CONECT      C8O    4 O85  C8I  O8P  H8O
CONECT      O8P    2 C8O  H8P
CONECT      S88    4 O87  O8A  O8B  O89
CONECT      O8A    1 S88
CONECT      O8B    1 S88
CONECT      O89    2 S88  H89
CONECT      O8Q    1 S81
CONECT      O8R    1 S81
CONECT      O8S    2 S81  H8S
CONECT      S8E    4 O8D  O8F  O8G  O8H
CONECT      O8F    1 S8E
CONECT      O8G    1 S8E
CONECT      O8H    2 S8E  H8H
CONECT      S8K    4 O8J  O8L  O8M  O8N
CONECT      O8L    1 S8K
CONECT      O8M    1 S8K
CONECT      O8N    2 S8K  H8N
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT      H8C    1 C8C
CONECT      H8I    1 C8I
CONECT      H8O    1 C8O
CONECT      H8P    1 O8P
CONECT      H89    1 O89
CONECT      H8S    1 O8S
CONECT      H8H    1 O8H
CONECT      H8N    1 O8N
END   
HET    NT2             40
HETNAM     NT2 2,3,4,6-TETRA-O-SULFOHEXOPYRANOSE
FORMUL      NT2    C6 H12 O18 S4

RESIDUE   NTA     22
CONECT      N1     3 C6   C10  C2
CONECT      C6     4 N1   C7   H61  H62
CONECT      C10    4 N1   C11 H101 H102
CONECT      C2     4 N1   C3   H21  H22
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      C3     3 C2   O4   O5
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11 HO12
CONECT      O13    1 C11
CONECT      O4     2 C3   HO4
CONECT      O5     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO8    1 O8
CONECT     HO12    1 O12
CONECT      HO4    1 O4
END   
HET    NTA             22
HETNAM     NTA NITRILOTRIACETIC ACID
FORMUL      NTA    C6 H9 N1 O6

RESIDUE   NTB     16
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    NTB             16
HETNAM     NTB TERTIARY-BUTYLAMINE
FORMUL      NTB    C4 H11 N1

RESIDUE   NTC     20
CONECT      N1     3 O1   O2   C2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O7   C4   C6
CONECT      O7     2 C3   HO7
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO7    1 O7
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NTC             20
HETNAM     NTC 2-HYDROXY-2-NITROMETHYL SUCCINIC ACID
FORMUL      NTC    C5 H7 N1 O7

RESIDUE   NTD     33
CONECT      O1     1 C5
CONECT      C5     3 O1   C2   C6
CONECT      C2     4 C5   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C1   H41  H42
CONECT      C1     3 C4   O5   C6
CONECT      O5     1 C1
CONECT      C6     3 C5   C1   C7
CONECT      C7     3 C6   O7   C8
CONECT      O7     2 C7   HO7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C14  C10
CONECT      C14    4 C11  F2   F3   F1
CONECT      F2     1 C14
CONECT      F3     1 C14
CONECT      F1     1 C14
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  N
CONECT      N      3 C9   ON2  ON1
CONECT      ON2    1 N
CONECT      ON1    1 N
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO7    1 O7
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
END   
HET    NTD             33
HETNAM     NTD 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}
HETNAM   2 NTD CYCLOHEXANE-1,3-DIONE
FORMUL      NTD    C14 H10 F3 N1 O5

RESIDUE   NTE     77
CONECT      N      3 FE   C1C  C4C
CONECT      FE     4 N    NA   NB   ND
CONECT      O1     1 NC
CONECT      O2     1 NC
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 O1   O2   CBB
CONECT      ND     3 FE   C1D  C4D
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    2 CGA  H1
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 N    C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    3 C1A  C3A  CAA
CONECT      O2A    1 CGA
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CGD  H2
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   C3B  CHC
CONECT      C4C    3 N    C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 NC   CAB  HBB
CONECT      CBC    3 CAC  HBC HBCA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 C1C  C4B  HHC
CONECT      CHD    3 C1D  C4C  HHD
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      H1     1 O1A
CONECT      H2     1 O2D
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
END   
HET    NTE             77
HETSYN     NTE Nitriheme
HETNAM     NTE [3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroe
HETNAM   2 NTE thenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~
HETNAM   3 NTE 24~}dipropanoato(2-)]iron
FORMUL      NTE    C34 H31 Fe1 N5 O6

RESIDUE   NTF     30
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   F1   F2   F3
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    NTF             30
HETNAM     NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE
FORMUL      NTF    C8 H12 F3 N1 O6

RESIDUE   NTH     57
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   H10
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  C20
CONECT      C18    4 C13 H181 H182 H183
CONECT      C20    3 O17  O20  C22
CONECT      O20    1 C20
CONECT      C21    4 C22  C23 H221 H222
CONECT      C22    4 C20  C21 H211 H212
CONECT      C23    3 C21  O23  O24
CONECT      O23    1 C23
CONECT      O24    2 C23  H24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H221    1 C21
CONECT     H222    1 C21
CONECT     H211    1 C22
CONECT     H212    1 C22
CONECT      H24    1 O24
END   
HET    NTH             57
HETNAM     NTH SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,1
HETNAM   2 NTH 2,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANT
HETNAM   3 NTH HREN-17-YL) ESTER
FORMUL      NTH    C22 H30 O5

RESIDUE   NTI     30
CONECT      S      2 C7   C9
CONECT      C1     3 C2   C3   C4
CONECT      N1     3 C3   C7   HN1
CONECT      O1     2 C2   C11
CONECT      C2     3 C1   O1   C5
CONECT      N2     2 C7   C10
CONECT      O2     1 C3
CONECT      C3     3 C1   N1   O2
CONECT      N3     3 O4   O5   C9
CONECT      O3     1 C11
CONECT      C4     3 C1   C6   H4
CONECT      O4     1 N3
CONECT      C5     3 C2   C8   H5
CONECT      O5     1 N3
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 S    N1   N2
CONECT      C8     3 C5   C6   H8
CONECT      C9     3 S    N3   C10
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 O1   O3   C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    NTI             30
HETNAM     NTI 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
FORMUL      NTI    C12 H9 N3 O5 S1

RESIDUE   NTJ     20
CONECT      O1     1 P1
CONECT      P1     4 O1   N1   O2   HP1
CONECT      N1     3 P1   C2   C1
CONECT      C2     4 N1  H2C1 H2C2 H2C3
CONECT      C1     4 N1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      HP1    1 P1
END   
HET    NTJ             20
HETNAM     NTJ R-ETHYL N,N-DIMETHYLPHOSPHONAMIDATE
FORMUL      NTJ    C4 H12 N1 O2 P1

RESIDUE   NTM     17
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C2   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      C8     3 C3   O3   O4
CONECT      O3     1 C8
CONECT      O4     2 C8   HO4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    NTM             17
HETNAM     NTM QUINOLINIC ACID
FORMUL      NTM    C7 H5 N1 O4

RESIDUE   NTN     16
CONECT      NZ     3 CI1  HZ1  HZ2
CONECT      CI1    3 NZ   CI2  NI1
CONECT      CI2    3 CI1  CI3  CI6
CONECT      NI1    2 CI1  H2
CONECT      CI3    3 CI2  CI4  H3
CONECT      CI4    3 CI3  NI2  H4
CONECT      NI2    2 CI4  CI5
CONECT      CI5    3 NI2  CI6  H5
CONECT      CI6    3 CI2  CI5  H6
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      H2     1 NI1
CONECT      H3     1 CI3
CONECT      H4     1 CI4
CONECT      H5     1 CI5
CONECT      H6     1 CI6
END   
HET    NTN             16
HETNAM     NTN ISONICOTINAMIDINE
FORMUL      NTN    C6 H7 N3

RESIDUE   NTO    144
CONECT      O10    2 C12 HO10
CONECT      C12    4 O10  C13  C1B  H12
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13  C1K
CONECT      C15    4 C13  O16 H151 H152
CONECT      O16    2 C15  S17
CONECT      S17    4 O16  O18  O19  O1A
CONECT      O18    2 S17 HO18
CONECT      O19    1 S17
CONECT      O1A    1 S17
CONECT      C1B    4 C12  O1C  C1E  H1B
CONECT      O1C    2 C1B HO1C
CONECT      C1E    4 C1B  C1K  N1F  H1E
CONECT      S1G    4 O1H  O1I  O1J  N1F
CONECT      O1H    1 S1G
CONECT      O1I    1 S1G
CONECT      O1J    2 S1G HO1J
CONECT      C1K    4 O14  C1E  O1L  H1K
CONECT      O1L    2 C1K  C20
CONECT      C20    4 O1L  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    3 C21  O24  O25
CONECT      O24    2 C23 HO24
CONECT      O25    1 C23
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26 HO27
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29 HO2A
CONECT      C2C    4 O22  C29  O2D  H2C
CONECT      O2D    2 C2C  C30
CONECT      C30    4 O2D  C31  C39  H30
CONECT      C31    4 C30  O32  C33  H31
CONECT      O32    2 C31  C3L
CONECT      C33    4 C31  O34 H331 H332
CONECT      O34    2 C33  S35
CONECT      S35    4 O34  O36  O37  O38
CONECT      O36    1 S35
CONECT      O37    2 S35 HO37
CONECT      O38    1 S35
CONECT      C39    4 C30  O3A  C3F  H39
CONECT      O3A    2 C39  S3B
CONECT      S3B    4 O3A  O3C  O3D  O3E
CONECT      O3C    2 S3B HO3C
CONECT      O3D    1 S3B
CONECT      O3E    1 S3B
CONECT      C3F    4 C39  C3L  N3G  H3F
CONECT      S3H    4 O3I  O3J  O3K  N3G
CONECT      O3I    2 S3H HO3I
CONECT      O3J    1 S3H
CONECT      O3K    1 S3H
CONECT      C3L    4 O32  C3F  O3M  H3L
CONECT      O3M    2 C3L  C40
CONECT      C40    4 O3M  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4F
CONECT      C43    3 C41  O44  O45
CONECT      O44    2 C43 HO44
CONECT      O45    1 C43
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46 HO47
CONECT      C49    4 C46  O4A  C4F  H49
CONECT      O4A    2 C49  S4B
CONECT      S4B    4 O4A  O4C  O4D  O4E
CONECT      O4C    2 S4B HO4C
CONECT      O4D    1 S4B
CONECT      O4E    1 S4B
CONECT      C4F    4 O42  C49  O4G  H4F
CONECT      O4G    2 C4F  C50
CONECT      C50    4 O4G  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    1 S55
CONECT      O57    2 S55 HO57
CONECT      O58    1 S55
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59 HO5A
CONECT      C5F    4 C59  C5L  N5G  H5F
CONECT      S5H    4 O5I  O5J  O5K  N5G
CONECT      O5I    1 S5H
CONECT      O5J    1 S5H
CONECT      O5K    2 S5H HO5K
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C5N
CONECT      C5N    4 O5M H5N1 H5N2 H5N3
CONECT      N5G    3 C5F  S5H HN5G
CONECT      N3G    3 C3F  S3H HN3G
CONECT      N1F    3 C1E  S1G HN1F
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HO18    1 O18
CONECT      H1B    1 C1B
CONECT     HO1C    1 O1C
CONECT      H1E    1 C1E
CONECT     HO1J    1 O1J
CONECT      H1K    1 C1K
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO24    1 O24
CONECT      H26    1 C26
CONECT     HO27    1 O27
CONECT      H29    1 C29
CONECT     HO2A    1 O2A
CONECT      H2C    1 C2C
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     HO37    1 O37
CONECT      H39    1 C39
CONECT     HO3C    1 O3C
CONECT      H3F    1 C3F
CONECT     HO3I    1 O3I
CONECT      H3L    1 C3L
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HO44    1 O44
CONECT      H46    1 C46
CONECT     HO47    1 O47
CONECT      H49    1 C49
CONECT     HO4C    1 O4C
CONECT      H4F    1 C4F
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO57    1 O57
CONECT      H59    1 C59
CONECT     HO5A    1 O5A
CONECT      H5F    1 C5F
CONECT     HO5K    1 O5K
CONECT      H5L    1 C5L
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H5N3    1 C5N
CONECT     HN5G    1 N5G
CONECT     HN3G    1 N3G
CONECT     HN1F    1 N1F
END   
HET    NTO            144
HETNAM     NTO TRISULFOAMINO HEPARIN PENTASACCHARIDE
FORMUL      NTO    C31 H53 N3 O49 S8

RESIDUE   NTP    160
CONECT      O10    2 C11  C12
CONECT      C11    4 O10 H111 H112 H113
CONECT      C12    4 O10  C13  C1B  H12
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13  C1K
CONECT      C15    4 C13  O16 H151 H152
CONECT      O16    2 C15  S17
CONECT      S17    4 O16  O18  O19  O1A
CONECT      O18    2 S17  HO8
CONECT      O19    1 S17
CONECT      O1A    1 S17
CONECT      C1B    4 C12  O1C  C1E  H1B
CONECT      O1C    2 C1B  C1D
CONECT      C1D    4 O1C H1D1 H1D2 H1D3
CONECT      C1E    4 C1B  O1F  C1K  H1E
CONECT      O1F    2 C1E  S1G
CONECT      S1G    4 O1F  O1H  O1I  O1J
CONECT      O1H    1 S1G
CONECT      O1I    2 S1G  HO1
CONECT      O1J    1 S1G
CONECT      C1K    4 O14  C1E  O1L  H1K
CONECT      O1L    2 C1K  C20
CONECT      C20    4 O1L  C21  C26  H20
CONECT      C21    4 C20  O22  C23  H21
CONECT      O22    2 C21  C2C
CONECT      C23    3 C21  O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      C26    4 C20  O27  C29  H26
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT      C29    4 C26  O2A  C2C  H29
CONECT      O2A    2 C29  C2B
CONECT      C2B    4 O2A H2B1 H2B2 H2B3
CONECT      C2C    4 O22  C29  O2D  H2C
CONECT      O2D    2 C2C  C30
CONECT      C30    4 O2D  C31  C39  H30
CONECT      C31    4 C30  O32  C33  H31
CONECT      O32    2 C31  C3L
CONECT      C33    4 C31  O34 H331 H332
CONECT      O34    2 C33  S35
CONECT      S35    4 O34  O36  O37  O38
CONECT      O36    1 S35
CONECT      O37    2 S35  HO7
CONECT      O38    1 S35
CONECT      C39    4 C30  O3A  C3F  H39
CONECT      O3A    2 C39  S3B
CONECT      S3B    4 O3A  O3C  O3D  O3E
CONECT      O3C    1 S3B
CONECT      O3D    2 S3B HO3D
CONECT      O3E    1 S3B
CONECT      C3F    4 C39  O3G  C3L  H3F
CONECT      O3G    2 C3F  S3H
CONECT      S3H    4 O3G  O3I  O3J  O3K
CONECT      O3I    2 S3H HO3I
CONECT      O3J    1 S3H
CONECT      O3K    1 S3H
CONECT      C3L    4 O32  C3F  O3M  H3L
CONECT      O3M    2 C3L  C40
CONECT      C40    4 O3M  C41  C46  H40
CONECT      C41    4 C40  O42  C43  H41
CONECT      O42    2 C41  C4F
CONECT      C43    3 C41  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43  H45
CONECT      C46    4 C40  O47  C49  H46
CONECT      O47    2 C46  C48
CONECT      C48    4 O47 H481 H482 H483
CONECT      C49    4 C46  O4A  C4F  H49
CONECT      O4A    2 C49  S4B
CONECT      S4B    4 O4A  O4C  O4D  O4E
CONECT      O4C    2 S4B  HO4
CONECT      O4D    1 S4B
CONECT      O4E    1 S4B
CONECT      C4F    4 O42  C49  O4G  H4F
CONECT      O4G    2 C4F  C50
CONECT      C50    4 O4G  C51  C59  H50
CONECT      C51    4 C50  O52  C53  H51
CONECT      O52    2 C51  C5L
CONECT      C53    4 C51  O54 H531 H532
CONECT      O54    2 C53  S55
CONECT      S55    4 O54  O56  O57  O58
CONECT      O56    1 S55
CONECT      O57    1 S55
CONECT      O58    2 S55  H58
CONECT      C59    4 C50  O5A  C5F  H59
CONECT      O5A    2 C59  S5B
CONECT      S5B    4 O5A  O5C  O5D  O5E
CONECT      O5C    1 S5B
CONECT      O5D    2 S5B HO5D
CONECT      O5E    1 S5B
CONECT      C5F    4 C59  O5G  C5L  H5F
CONECT      O5G    2 C5F  S5H
CONECT      S5H    4 O5G  O5I  O5J  O5K
CONECT      O5I    2 S5H HO5I
CONECT      O5J    1 S5H
CONECT      O5K    1 S5H
CONECT      C5L    4 O52  C5F  O5M  H5L
CONECT      O5M    2 C5L  C5N
CONECT      C5N    4 O5M H5N1 H5N2 H5N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO8    1 O18
CONECT      H1B    1 C1B
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT      H1E    1 C1E
CONECT      HO1    1 O1I
CONECT      H1K    1 C1K
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 O25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2B3    1 C2B
CONECT      H2C    1 C2C
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HO7    1 O37
CONECT      H39    1 C39
CONECT     HO3D    1 O3D
CONECT      H3F    1 C3F
CONECT     HO3I    1 O3I
CONECT      H3L    1 C3L
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H45    1 O45
CONECT      H46    1 C46
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H49    1 C49
CONECT      HO4    1 O4C
CONECT      H4F    1 C4F
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H58    1 O58
CONECT      H59    1 C59
CONECT     HO5D    1 O5D
CONECT      H5F    1 C5F
CONECT     HO5I    1 O5I
CONECT      H5L    1 C5L
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H5N3    1 C5N
END   
HET    NTP            160
HETNAM     NTP HEPARIN PENTASACCHARIDE
FORMUL      NTP    C36 H60 O55 S9

RESIDUE   NTR     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CG   C    HA
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OE3
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE3    2 CE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HE3    1 OE3
CONECT      HXT    1 OXT
END   
HET    NTR             22
HETNAM     NTR META-HYDROXY BETA NOR-TYROSINE
FORMUL      NTR    C8 H9 N1 O4

RESIDUE   NTS     27
CONECT      C1     3 C2   C9   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   S6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O11    1 S1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O31    1 S3
CONECT      O32    1 S3
CONECT      O33    1 S3
CONECT      O61    1 S6
CONECT      O62    1 S6
CONECT      O63    1 S6
CONECT      S1     4 C1   O11  O12  O13
CONECT      S3     4 C3   O31  O32  O33
CONECT      S6     4 C6   O61  O62  O63
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    NTS             27
HETNAM     NTS NAPHTHALENE TRISULFONATE
FORMUL      NTS    C10 H5 O9 S3 3-

RESIDUE   NTU     62
CONECT      C2'    4 S1' H2'1 H2'2 H2'3
CONECT      S1'    2 C2'  C1'
CONECT      N1     2 C1'  C1
CONECT      N2     3 C1' HN21 HN22
CONECT      C1'    3 S1'  N1   N2
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      C4'    4 S2' H4'1 H4'2 H4'3
CONECT      S2'    2 C4'  C3'
CONECT      N3     2 C14  C3'
CONECT      N4     3 C3' HN41 HN42
CONECT      C3'    3 S2'  N3   N4
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    NTU             62
HETNAM     NTU N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE
FORMUL      NTU    C18 H38 N4 S2

RESIDUE   NTY     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CG   C    HA
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HXT    1 OXT
END   
HET    NTY             21
HETNAM     NTY BETA NOR-TYROSINE
FORMUL      NTY    C8 H9 N1 O3

RESIDUE   NTZ     24
CONECT      C1     3 C2   N1   N21
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N1     3 C1   C5   N17
CONECT      N17    2 N1   N18
CONECT      N18    2 N17  N21
CONECT      N21    2 C1   N18
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    NTZ             24
HETNAM     NTZ NOJIRIMYCINE TETRAZOLE
FORMUL      NTZ    C6 H10 N4 O4

RESIDUE   NU1     21
CONECT      C5     3 O5   C4A  C6
CONECT      O5     2 C5   HO5
CONECT      C4A    3 C5   N4   C8A
CONECT      N4     2 C4A  C3
CONECT      C3     3 N4   C9   N2
CONECT      C9     4 C3   H91  H92  H93
CONECT      N2     3 C3   C1   HN2
CONECT      C1     3 N2   O1   C8A
CONECT      O1     1 C1
CONECT      C8A    3 C4A  C1   C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      HO5    1 O5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    NU1             21
HETSYN     NU1 NU1025
HETNAM     NU1 8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE
FORMUL      NU1    C9 H8 N2 O2

RESIDUE   NU3     30
CONECT      C      3 N    O    C1
CONECT      N      3 C    HN   HNA
CONECT      O      1 C
CONECT      C1     3 C    C2   C13
CONECT      N1     3 C5   C6   HN1
CONECT      O1     2 C10  HO1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C6   C13
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C13
CONECT      C6     3 N1   N2   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C1   N2   C5
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    NU3             30
HETNAM     NU3 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
FORMUL      NU3    C14 H11 N3 O2

RESIDUE   NU5     66
CONECT      O2     1 S1
CONECT      S1     4 O2   O3   C22  C19
CONECT      O3     1 S1
CONECT      C22    4 S1   C23 H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      N6     3 C23  C24  HN6
CONECT      C24    4 N6   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O4  H261 H262
CONECT      O4     2 C26  HO4
CONECT      C19    3 S1   C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  N2
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C19  C21  H20
CONECT      N2     3 C16  C2   HN2
CONECT      C2     3 N2   N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   O6
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C4   HN9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      O6     2 C6   C9
CONECT      C9     4 O6   C10  H91  H92
CONECT      C10    4 C9   C15  C11  H10
CONECT      C15    4 C10  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C10  C12 H111 H112
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HN6    1 N6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    NU5             66
HETNAM     NU5 3-({2-[(4-{[6-(CYCLOHEXYLMETHOXY)-9H-PURIN-2-YL]AMINO}P
HETNAM   2 NU5 HENYL)SULFONYL]ETHYL}AMINO)PROPAN-1-OL
FORMUL      NU5    C23 H32 N6 O4 S1

RESIDUE   NU7     61
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C22  C24
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C02  N06  O09
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  C10
CONECT      N08    2 C07  O09
CONECT      O09    2 C05  N08
CONECT      C10    3 C07  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  C25  C26
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N2   C21  H22 H22A
CONECT      C24    4 N2   C25  H24 H24A
CONECT      C25    4 C20  C24  H25 H25A
CONECT      C26    3 C20  N27  S30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C31
CONECT      C29    3 C28  S30  H29
CONECT      S30    2 C26  C29
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    NU7             61
HETNAM     NU7 N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-y
HETNAM   2 NU7 l]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]b
HETNAM   3 NU7 enzamide
FORMUL      NU7    C26 H24 F3 N5 O2 S1

RESIDUE   NU9     57
CONECT      F01    1 C02
CONECT      C02    4 F01  F03  F04  C05
CONECT      F03    1 C02
CONECT      F04    1 C02
CONECT      C05    3 C02  N06  O09
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  C10
CONECT      N08    2 C07  O09
CONECT      O09    2 C05  N08
CONECT      C10    3 C07  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  C25  C26
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H24 H24A
CONECT      C25    4 C20  C24  H25 H25A
CONECT      C26    3 C20  N27  S30
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  C31
CONECT      C29    3 C28  S30  H29
CONECT      S30    2 C26  C29
CONECT      C31    3 C28  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    NU9             57
HETNAM     NU9 N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-
HETNAM   2 NU9 yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]
HETNAM   3 NU9 benzamide
FORMUL      NU9    C25 H21 F3 N4 O3 S1

RESIDUE   NUF     83
CONECT      C1     3 O1   C2   C6
CONECT      F1     1 C11
CONECT      N1     3 NI1  C7   C8
CONECT      O1     2 C1   NI1
CONECT      NI1    4 N1   O1   N2   O2
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C10
CONECT      N2     3 NI1  C13  C14
CONECT      O2     2 NI1  C20
CONECT      C3     3 C2   O3   C4
CONECT      N3     3 C22  C23  C27
CONECT      O3     2 C3   C21
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C29  C30  C34
CONECT      O4     2 C18  C28
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 N1   C6   H7
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 F2   C9   C11
CONECT      C11    3 F1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N2   C8   C12
CONECT      C14    3 N2   C15  H14
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 O4   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 O2   C15  C19
CONECT      C21    4 O3   C22  H21 H21A
CONECT      C22    4 N3   C21  H22 H22A
CONECT      C23    4 N3   C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 N3   C26  H27 H27A
CONECT      C28    4 O4   C29  H28 H28A
CONECT      C29    4 N4   C28  H29 H29A
CONECT      C30    4 N4   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 N4   C33  H34 H34A
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    NUF             83
HETSYN     NUF N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5
HETSYN   2 NUF -difluoro-1,2-phenylenediamine-Nickel (II)
HETNAM     NUF [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappa
HETNAM   2 NUF N)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenol
HETNAM   3 NUF ato-kappaO}(2-)]nickel (II)
FORMUL      NUF    C34 H38 F2 N4 Ni1 O4

RESIDUE   NUP     36
CONECT      O4     1 C4
CONECT      C4     3 O4   N2   C5
CONECT      N2     3 C4   C2   HN2
CONECT      C2     3 N2   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N3   N1
CONECT      N3     3 C6  HN31 HN32
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    NUP             36
HETNAM     NUP 6-AMINOURIDINE 5'-MONOPHOSPHATE
FORMUL      NUP    C9 H14 N3 O9 P1

RESIDUE   NUT     70
CONECT      O3     1 C25
CONECT      C25    3 O3   N2   N1
CONECT      N2     3 C25  C29  C26
CONECT      C29    4 N2   C28  H1   H2
CONECT      C28    3 C29  O2   N3
CONECT      O2     1 C28
CONECT      N3     3 C28  C27  H3
CONECT      C27    4 N3   C26  H4   H5
CONECT      C26    4 N2   C27  H6   H7
CONECT      N1     3 C25  C10  C18
CONECT      C10    3 N1   C9   N
CONECT      C9     3 C10  C3   C5
CONECT      C3     3 C9   C2   H9
CONECT      C2     3 C3   C1   H10
CONECT      C5     3 C9   O1   C4
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C8   C7   H11
CONECT      C8     4 C6   H12  H13  H14
CONECT      C7     4 C6   H15  H16  H17
CONECT      C4     3 C5   C1   H18
CONECT      C1     3 C2   C4   O
CONECT      O      2 C1   C
CONECT      C      4 O    H19  H20  H21
CONECT      C18    4 N1   C19  C11  H22
CONECT      C19    3 C18  C24  C20
CONECT      C24    3 C19  C23  H23
CONECT      C23    3 C24  C22  H24
CONECT      C22    3 C23  CL1  C21
CONECT      CL1    1 C22
CONECT      C21    3 C22  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      C11    4 C18  N    C12  H27
CONECT      N      2 C10  C11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H30
CONECT      C16    3 C17  C15  H31
CONECT      C15    3 C16  CL   C14
CONECT      CL     1 C15
CONECT      C14    3 C15  C13  H32
CONECT      C13    3 C12  C14  H33
CONECT      H1     1 C29
CONECT      H2     1 C29
CONECT      H3     1 N3
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C26
CONECT      H7     1 C26
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C4
CONECT      H19    1 C
CONECT      H20    1 C
CONECT      H21    1 C
CONECT      H22    1 C18
CONECT      H23    1 C24
CONECT      H24    1 C23
CONECT      H25    1 C21
CONECT      H26    1 C20
CONECT      H27    1 C11
CONECT      H30    1 C17
CONECT      H31    1 C16
CONECT      H32    1 C14
CONECT      H33    1 C13
END   
HET    NUT             70
HETSYN     NUT Nutlin 3a
HETNAM     NUT 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(pro
HETNAM   2 NUT pan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbon
HETNAM   3 NUT yl)piperazin-2-one
FORMUL      NUT    C30 H30 Cl2 N4 O4

RESIDUE   NVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    NVA             19
HETNAM     NVA NORVALINE
FORMUL      NVA    C5 H11 N1 O2

RESIDUE   NVB     56
CONECT      S1     4 O2   O3   N4   C10
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N4     3 S1   C6   HN4
CONECT      C6     4 N4   H6   H6A  H6B
CONECT      C10    3 S1   C11  C18
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C15  H13
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C18  H16
CONECT      C18    3 C10  C16  H18
CONECT      C20    3 C15  C21  C32
CONECT      C21    3 C20  N22  C27
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  C34
CONECT      C24    3 C23  N26  H24
CONECT      N26    2 C24  C27
CONECT      C27    3 C21  N26  C28
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C20  C30  H32
CONECT      C34    3 C23  C35  C40
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C38  O52
CONECT      C38    3 C37  C39  O47
CONECT      C39    3 C38  C40  O42
CONECT      C40    3 C34  C39  H40
CONECT      O42    2 C39  C43
CONECT      C43    4 O42  H43 H43A H43B
CONECT      O47    2 C38  C48
CONECT      C48    4 O47  H48 H48A H48B
CONECT      O52    2 C37  C53
CONECT      C53    4 O52  H53 H53A H53B
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
END   
HET    NVB             56
HETNAM     NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]b
HETNAM   2 NVB enzenesulfonamide
FORMUL      NVB    C24 H23 N3 O5 S1

RESIDUE   NVC     51
CONECT      O28    1 C27
CONECT      C27    3 O28  C29  N17
CONECT      C29    4 C27  C40  C31  H29
CONECT      C40    4 C29  C43  H40 H40A
CONECT      C43    4 C40  C46  H43 H43A
CONECT      C46    4 C43  C49  H46 H46A
CONECT      C49    4 C46  H49 H49A H49B
CONECT      C31    4 C29  N34  H31 H31A
CONECT      N34    3 C31  O35  C37
CONECT      O35    2 N34 HO35
CONECT      C37    3 N34  O39  H37
CONECT      O39    1 C37
CONECT      N17    3 C27  C15  C18
CONECT      C15    4 N17  C24  C3   H15
CONECT      C24    4 C15  C21  H24 H24A
CONECT      C21    4 C24  C18  H21 H21A
CONECT      C18    4 N17  C21  H18 H18A
CONECT      C3     3 C15  O1   N4
CONECT      O1     2 C3   C6
CONECT      C6     3 O1   C5   C7
CONECT      C5     3 C6   N4   C13
CONECT      N4     2 C3   C5
CONECT      C7     3 C6   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C13  H11
CONECT      C13    3 C5   C11  H13
CONECT      H29    1 C29
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO35    1 O35
CONECT      H37    1 C37
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
END   
HET    NVC             51
HETNAM     NVC N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl
HETNAM   2 NVC ]carbonyl}hexyl]-N-hydroxyformamide
FORMUL      NVC    C19 H25 N3 O4

RESIDUE   NVE     70
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   N3   H4   H5
CONECT      N3     3 C2   C4   C15
CONECT      C4     3 N3   C5   N19
CONECT      C5     3 C4   N6   C16
CONECT      N6     3 C5   C7   C8
CONECT      C7     4 N6   H6   H7   H8
CONECT      C8     3 N6   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H9
CONECT      C12    3 C11  C13  C33
CONECT      C13    3 C12  N14  H10
CONECT      N14    2 C13  C15
CONECT      C15    3 N3   C10  N14
CONECT      C16    3 C5   C17  H11
CONECT      C17    3 C16  C18  H12
CONECT      C18    3 C17  N19  H13
CONECT      N19    2 C4   C18
CONECT      C20    4 C21  H14  H15  H16
CONECT      C21    4 C20  O22  H17  H18
CONECT      O22    2 C21  P23
CONECT      P23    4 O22  C24  O34  O37
CONECT      C24    4 P23  O25  H19  H20
CONECT      O25    2 C24  C26
CONECT      C26    3 O25  C27  C31
CONECT      C27    3 C26  C28  H21
CONECT      C28    3 C27  C29  H22
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H23
CONECT      C31    3 C26  C30  H24
CONECT      C32    4 C29  C33  H25  H26
CONECT      C33    4 C12  C32  H27  H28
CONECT      O34    2 P23  C35
CONECT      C35    4 O34  C36  H29  H30
CONECT      C36    4 C35  H31  H32  H33
CONECT      O37    1 P23
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C11
CONECT      H10    1 C13
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C20
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C21
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C27
CONECT      H22    1 C28
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 C33
CONECT      H28    1 C33
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C36
END   
HET    NVE             70
HETSYN     NVE nevirapine phosphonate analogue
HETNAM     NVE diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H
HETNAM   2 NVE -dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenox
HETNAM   3 NVE y}methyl)phosphonate
FORMUL      NVE    C27 H33 N4 O5 P1

RESIDUE   NVG     52
CONECT      OAC    1 CAV
CONECT      CAV    3 OAC  NAO  NBD
CONECT      NAO    2 CAV  CAT
CONECT      CAT    3 NAO  NAA  CAF
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      CAF    3 CAT  CAG  HAF
CONECT      CAG    3 CAF  NBD  HAG
CONECT      NBD    3 CAV  CAG  CBC
CONECT      CBC    4 NBD  OAS  CBA  HBC
CONECT      OAS    2 CBC  CBB
CONECT      CBA    4 CBC  OAE  CAZ  HBA
CONECT      OAE    2 CBA  HAE
CONECT      CAZ    4 CBA  OAD  CBB  HAZ
CONECT      OAD    2 CAZ  HAD
CONECT      CBB    4 OAS  CAZ  CAN  HBB
CONECT      CAN    4 CBB  NAQ HAN1 HAN2
CONECT      NAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 NAQ  OAB  CAL
CONECT      OAB    1 CAU
CONECT      CAL    4 CAU  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAW HAM1 HAM2
CONECT      CAW    3 CAM  NAR  NAP
CONECT      NAR    3 CAW  CAY  HAR
CONECT      CAY    3 NAR  CAK  CAX
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  NAP
CONECT      NAP    2 CAW  CAX
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HBC    1 CBC
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HAE    1 OAE
CONECT      HAZ    1 CAZ
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAQ    1 NAQ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAR    1 NAR
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    NVG             52
HETNAM     NVG 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}
HETNAM   2 NVG -5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE
FORMUL      NVG    C19 H22 N6 O5

RESIDUE   NVI     14
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   C7   H6
CONECT      C7     3 C6   H71  H72
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    NVI             14
HETNAM     NVI 1-VINYLIMIDAZOLE
FORMUL      NVI    C5 H7 N2 1+

RESIDUE   NVP     34
CONECT      N1     3 CA   C2   C15
CONECT      CA     4 N1   CB   CC   HCA
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CA   CB  HCC1 HCC2
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   CD   C7
CONECT      CD     4 C6  HCD1 HCD2 HCD3
CONECT      C2     3 N1   N3   C7
CONECT      C7     3 C6   C2   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   OE   C10
CONECT      OE     1 C9
CONECT      C10    3 C9   C15  C11
CONECT      C15    3 N1   C10  N14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C15  C13
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCD3    1 CD
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    NVP             34
HETSYN     NVP NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE
HETNAM     NVP 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:
HETNAM   2 NVP 2',3'-E][1,4]DIAZEPIN-6-ONE
FORMUL      NVP    C15 H14 N4 O1

RESIDUE   NVW     61
CONECT      N1     2 C2   C9
CONECT      C1     3 N2   N3   C10
CONECT      N2     2 C1   C2
CONECT      C2     3 N1   N2   C3
CONECT      C3     3 C2   C4   C8
CONECT      N3     3 C1   C14  H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C5   C7   H4
CONECT      C7     3 C6   C8   H5
CONECT      C8     3 C3   C7   H6
CONECT      C9     3 N1   C10  C13
CONECT      C10    3 C1   C9   S1
CONECT      S1     4 C10  C11  O1   O2
CONECT      C11    4 S1   C12  H7   H8
CONECT      C12    4 C11  C13  H9   H10
CONECT      C13    4 C9   C12  H11  H12
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C14    3 N3   C15  C17
CONECT      C15    3 C14  C19  H13
CONECT      C16    3 C17  C18  H14
CONECT      C17    3 C14  C16  H15
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 C15  C18  H16
CONECT      C20    4 C18  C21  H17  H18
CONECT      C21    3 C20  N4   O3
CONECT      N4     3 C21  C22  H19
CONECT      O3     1 C21
CONECT      C22    4 N4   C23  C24  C25
CONECT      C23    4 C22  H20  H21  H22
CONECT      C24    4 C22  H23  H24  H25
CONECT      C25    4 C22  H26  H27  H28
CONECT      H1     1 N3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C8
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 N4
CONECT      H20    1 C23
CONECT      H21    1 C23
CONECT      H22    1 C23
CONECT      H23    1 C24
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 C25
CONECT      H27    1 C25
CONECT      H28    1 C25
END   
HET    NVW             61
HETNAM     NVW N-tert-butyl-2-{4-[(5,5-dioxido-2-phenyl-7,8-dihydro-6H
HETNAM   2 NVW -thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl}acetamide
FORMUL      NVW    C25 H28 N4 O3 S1

RESIDUE   NVZ     37
CONECT      N1     3 C3   C5   C17
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   HN2
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H6A
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  O11  O12
CONECT      O11    1 C11
CONECT      O12    2 C11 HO12
CONECT      C17    3 N1   C18  O19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O19    1 C17
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO12    1 O12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    NVZ             37
HETNAM     NVZ 5-[(3aS,4S,6aR)-1-acetyl-2-oxohexahydro-1H-thieno[3,4-d
HETNAM   2 NVZ ]imidazol-4-yl]pentanoic acid
FORMUL      NVZ    C12 H18 N2 O4 S1

RESIDUE   NW1     35
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C6   C1
CONECT      C1     4 O6   C3   H12  H11
CONECT      C3     4 C1   C11  C7   H3
CONECT      C11    4 C3   C10 H112 H111
CONECT      C10    4 C11  C9  H102 H101
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C3   C8   H72  H71
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   O8
CONECT      O8     1 N7
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4  H9N3 H9N2
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   H22  H21
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H3     1 C3
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT     H9N3    1 N9
CONECT     H9N2    1 N9
CONECT      H22    1 N2
CONECT      H21    1 N2
END   
HET    NW1             35
HETNAM     NW1 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
FORMUL      NW1    C11 H17 N5 O2

RESIDUE   NWA     31
CONECT      N1     4 C2   C8   C9   C10
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C5     4 O7   O8   C6   C4
CONECT      O7     2 C5   H7
CONECT      O8     2 C5   H8
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT      C10    4 N1  H101 H102 H103
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    NWA             31
HETNAM     NWA 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
FORMUL      NWA    C8 H20 N1 O2 1+

RESIDUE   NWB     28
CONECT      N1     4 C2   C10  C8   C9
CONECT      C2     4 N1   C3  H2C1  HA2
CONECT      C3     4 C2   C14  HA1  HB2
CONECT      C5     3 O7   C6   C14
CONECT      O7     1 C5
CONECT      C6     4 C5  H6C1 H6C2  H63
CONECT      C10    4 N1  H101 H102 H103
CONECT      C8     4 N1  H8C1 H8C2 H8C3
CONECT      C14    4 C3   C5  H141 H142
CONECT      C9     4 N1  H9C1 H9C2 H9C3
CONECT     H2C1    1 C2
CONECT      HA2    1 C2
CONECT      HA1    1 C3
CONECT      HB2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H63    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    NWB             28
HETNAM     NWB N,N,N-TRIMETHYL-4-OXOPENTAN-1-AMINIUM
FORMUL      NWB    C8 H18 N1 O1 1+

RESIDUE   NWD     25
CONECT      N1     3 C2   C6   C7
CONECT      O1     1 N2
CONECT      C2     3 N1   O2   N3
CONECT      N2     3 O1   O3   C5
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      O3     1 N2
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   HN8 HN8A
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9   H81
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H81    1 O92
END   
HET    NWD             25
HETSYN     NWD nitrowillardiine
HETNAM     NWD 3-(5-nitro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-a
HETNAM   2 NWD lanine
FORMUL      NWD    C7 H8 N4 O6

RESIDUE   NWL     35
CONECT      CAA    3 CAB  CAS  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  CAQ
CONECT      CAD    4 CAC  NAG  HAD HADA
CONECT      OAE    1 CAF
CONECT      CAF    3 OAE  NAG  NAJ
CONECT      NAG    3 CAD  CAF  CAH
CONECT      CAH    3 NAG  NAI  CAL
CONECT      NAI    3 CAH HNAI HNAA
CONECT      NAJ    3 CAF  CAK HNAJ
CONECT      CAK    3 NAJ  CAL  OAQ
CONECT      CAL    3 CAH  CAK  NAM
CONECT      NAM    3 CAL  CAN HNAM
CONECT      CAN    4 NAM  CAR  HAN HANA
CONECT      CAP    3 CAQ  CAS  HAP
CONECT      CAQ    3 CAC  CAP  HAQ
CONECT      OAQ    1 CAK
CONECT      CAR    4 CAN  HAR HARA HARB
CONECT      CAS    3 CAA  CAP  HAS
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HNAI    1 NAI
CONECT     HNAA    1 NAI
CONECT     HNAJ    1 NAJ
CONECT     HNAM    1 NAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
END   
HET    NWL             35
HETNAM     NWL 6-amino-1-benzyl-5-(ethylamino)pyrimidine-2,4(1H,3H)-di
HETNAM   2 NWL one
FORMUL      NWL    C13 H16 N4 O2

RESIDUE   NX1     26
CONECT      C1     3 C2   S3   C4
CONECT      C2     3 C1   S5   C6
CONECT      S3     2 C1   C7
CONECT      C4     3 C1   C8   H4
CONECT      S5     2 C2   C8
CONECT      C6     3 C2   O9   O10
CONECT      C7     4 S3   C11  H7   H7A
CONECT      C8     3 C4   S5   H8
CONECT      O9     2 C6   HO9
CONECT      O10    1 C6
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16 BR17
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15 CL18
CONECT     BR17    1 C14
CONECT     CL18    1 C16
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    NX1             26
HETNAM     NX1 3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxy
HETNAM   2 NX1 lic acid
FORMUL      NX1    C12 H8 Br1 Cl1 O2 S2

RESIDUE   NX2     33
CONECT      C1     3 C2   C5   S6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S4   H3
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C16
CONECT      S6     2 C1   C7
CONECT      C7     4 S6   C8   H7   H7A
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C12  H9
CONECT      C10    3 C11  C13  H10
CONECT      C11    3 C8   C10  H11
CONECT      C12    3 C9   C13 CL15
CONECT      C13    3 C10  C12 CL14
CONECT     CL14    1 C13
CONECT     CL15    1 C12
CONECT      C16    3 C5   N17  O18
CONECT      N17    3 C16  S19 HN17
CONECT      O18    1 C16
CONECT      S19    4 N17  C20  O21  O22
CONECT      C20    4 S19  H20 H20A H20B
CONECT      O21    1 S19
CONECT      O22    1 S19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN17    1 N17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    NX2             33
HETNAM     NX2 3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thio
HETNAM   2 NX2 phene-2-carboxamide
FORMUL      NX2    C13 H11 Cl2 N1 O3 S3

RESIDUE   NX3     42
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   S10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     3 C2   N7   O8
CONECT      N7     3 C6   S9   HN7
CONECT      O8     1 C6
CONECT      S9     4 N7   O20  O21  C22
CONECT      S10    2 C3   C11
CONECT      C11    4 S10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16 CL19
CONECT      C16    3 C15  C17 CL18
CONECT      C17    3 C12  C16  H17
CONECT     CL18    1 C16
CONECT     CL19    1 C15
CONECT      O20    1 S9
CONECT      O21    1 S9
CONECT      C22    3 S9   C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  N28
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C26 HN28 HN2A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
END   
HET    NX3             42
HETNAM     NX3 N-[(3-aminophenyl)sulfonyl]-3-[(3,4-dichlorobenzyl)sulf
HETNAM   2 NX3 anyl]thiophene-2-carboxamide
FORMUL      NX3    C18 H14 Cl2 N2 O3 S3

RESIDUE   NX4     47
CONECT      C1     3 S4   C18  C19
CONECT      C2     3 N3   O14  C18
CONECT      N3     3 C2   S15  HN3
CONECT      S4     2 C1   C5
CONECT      C5     4 S4   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10 CL12
CONECT      C10    3 C9   C11 CL13
CONECT      C11    3 C6   C10  H11
CONECT     CL12    1 C9
CONECT     CL13    1 C10
CONECT      O14    1 C2
CONECT      S15    4 N3   O16  O17  C22
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 C1   C2   S21
CONECT      C19    3 C1   C20  H19
CONECT      C20    3 C19  S21  H20
CONECT      S21    2 C18  C20
CONECT      C22    3 S15  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  O28
CONECT      C26    3 C25  C27  C30
CONECT      C27    3 C22  C26  H27
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  H29 H29A H29B
CONECT      C30    3 C26  O31  O32
CONECT      O31    2 C30 HO31
CONECT      O32    1 C30
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HO31    1 O31
END   
HET    NX4             47
HETNAM     NX4 5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carb
HETNAM   2 NX4 onyl)sulfamoyl]-2-methoxybenzoic acid
FORMUL      NX4    C20 H15 Cl2 N1 O6 S3

RESIDUE   NX5     29
CONECT      C1     3 S2   C12  C16
CONECT      S2     2 C1   C3
CONECT      C3     4 S2   C4   H3   H3A
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C8   H5
CONECT      C6     3 C7   C9   H6
CONECT      C7     3 C4   C6   H7
CONECT      C8     3 C5   C9  CL11
CONECT      C9     3 C6   C8  CL10
CONECT     CL10    1 C9
CONECT     CL11    1 C8
CONECT      C12    3 C1   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C1   C15  C17
CONECT      C17    3 C16  O18  O19
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO18    1 O18
END   
HET    NX5             29
HETNAM     NX5 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
FORMUL      NX5    C14 H10 Cl2 O2 S1

RESIDUE   NX6     32
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      1 C
CONECT      C1     3 N    O1   O2
CONECT      O1     1 C1
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOD1    1 OD1
CONECT     HOXT    1 OXT
END   
HET    NX6             32
HETNAM     NX6 N-[(benzyloxy)carbonyl]-L-aspartic acid
FORMUL      NX6    C12 H13 N1 O6

RESIDUE   NXA     16
CONECT      N      3 CA   C1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      CB     4 CA  HBC1 HBC2 HBC3
CONECT      OD1    2 C1   HD1
CONECT      OD2    1 C1
CONECT      C1     3 N    OD1  OD2
CONECT      OXT    1 C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 O
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HBC3    1 CB
CONECT      HD1    1 OD1
END   
HET    NXA             16
HETNAM     NXA N-CARBOXYALANINE
FORMUL      NXA    C4 H7 N1 O4

RESIDUE   NXC     67
CONECT      CL     1 PT
CONECT      PT     4 CL   C1   N2   N1
CONECT      C1     3 PT   C6   C2
CONECT      C6     3 C1   C10  C5
CONECT      C10    4 C6   N2   H10 H10A
CONECT      N2     4 PT   C10  C12  C11
CONECT      C12    4 N2   H12 H12A H12B
CONECT      C11    4 N2   H11 H11A H11B
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     4 C2   N1   H7   H7A
CONECT      N1     4 PT   C7   C9   C8
CONECT      C9     4 N1   H9   H9A  H9B
CONECT      C8     4 N1   H8   H8A  H8B
CONECT      C13    4 C4   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  P    H15 H15A
CONECT      P      4 C15  O2   O1   O3
CONECT      O2     1 P
CONECT      O1     2 P    C16
CONECT      C16    4 O1   C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      O3     2 P    C18
CONECT      C18    3 O3   C19  C20
CONECT      C19    3 C18  C23  H30
CONECT      C20    3 C18  C21  H31
CONECT      C21    3 C20  C22  H32
CONECT      C22    3 C21  C23  N3
CONECT      C23    3 C19  C22  H33
CONECT      N3     3 C22  O4   O5
CONECT      O4     1 N3
CONECT      O5     1 N3
CONECT      H30    1 C19
CONECT      H31    1 C20
CONECT      H32    1 C21
CONECT      H33    1 C23
END   
HET    NXC             67
HETSYN     NXC ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [
HETSYN   2 NXC (dimethylamino)methyl]-phenyl)propyl]phosphonate
HETNAM     NXC (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy
HETNAM   2 NXC (4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chl
HETNAM   3 NXC oro)platinum(2+)
FORMUL      NXC    C23 H33 Cl1 N3 O5 P1 Pt1

RESIDUE   NXD     50
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    3 C11  O10  N5
CONECT      O10    1 C10
CONECT      N5     3 C10  C5   HN5
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   O2   O6
CONECT      C1     3 C2   O1A  O1B
CONECT      O1A    2 C1   H1A
CONECT      O1B    1 C1
CONECT      O2     2 C2   CB
CONECT      CB     4 O2   HB1  HB2  HB3
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   NAB  H91  H92
CONECT      NAB    3 C9   CAC  HAB
CONECT      CAC    3 NAB  OAD  CAF
CONECT      OAD    1 CAC
CONECT      CAF    3 CAC  OAG  NAK
CONECT      OAG    1 CAF
CONECT      NAK    3 CAF HAK1 HAK2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1A    1 O1A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HAB    1 NAB
CONECT     HAK1    1 NAK
CONECT     HAK2    1 NAK
END   
HET    NXD             50
HETSYN     NXD ALPHA METHYL -9-(AMINOOXALYL-AMINO)-9-DEOXYNEU5AC, OXAM
HETSYN   2 NXD IDO-NEU5AC
HETNAM     NXD METHYL 5-(ACETYLAMINO)-9-{[AMINO(OXO)ACETYL]AMINO}-3,5,
HETNAM   2 NXD 9-TRIDEOXY-D-GLYCERO-ALPHA-D-GLUCO-NON-2-ULOPYRANOSIDON
HETNAM   3 NXD IC ACID
FORMUL      NXD    C14 H23 N3 O10

RESIDUE   NXG     51
CONECT      C01    3 C02  C3   C17
CONECT      C1     3 C2   C3   C7
CONECT      N1     3 C2   C03  C16
CONECT      O1     2 C7   H1
CONECT      C02    3 C01  C4   H02
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N2     3 C10  C11  C13
CONECT      C03    4 N1   C8  H031 H032
CONECT      C3     3 C01  C1   H3
CONECT      C4     3 C02  C7   I2
CONECT      C7     3 C1   O1   C4
CONECT      C8     4 C03  C10 H81C H82C
CONECT      C10    4 N2   C8   C15  H10
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      C17    2 C01  C18
CONECT      C18    2 C17  C19
CONECT      C19    4 C18  O2  H191 H192
CONECT      O2     2 C19  H2
CONECT      I2     1 C4
CONECT      H02    1 C02
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H2     1 O2
END   
HET    NXG             51
HETNAM     NXG 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXY
HETNAM   2 NXG PROP-1-YN-1-YL)-6-IODOPHENOL
FORMUL      NXG    C19 H27 I1 N2 O2

RESIDUE   NXL     30
CONECT      OAC    1 CAN
CONECT      CAN    3 OAC  N    H1
CONECT      N      3 CAN  CAJ  CA
CONECT      CAJ    4 N    CAO  H2   H3
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    NAA
CONECT      O      1 C
CONECT      NAA    3 C    H5   H6
CONECT      CB     4 CA   CAH  H7   H8
CONECT      CAH    4 CB   CAO  H9   H10
CONECT      CAO    4 CAJ  CAH  NAK  H11
CONECT      NAK    3 CAO  OAL  H12
CONECT      OAL    2 NAK  SAR
CONECT      SAR    4 OAL  OAD  OAE  OAG
CONECT      OAD    2 SAR  H13
CONECT      OAE    1 SAR
CONECT      OAG    1 SAR
CONECT      H1     1 CAN
CONECT      H2     1 CAJ
CONECT      H3     1 CAJ
CONECT      H4     1 CA
CONECT      H5     1 NAA
CONECT      H6     1 NAA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAO
CONECT      H12    1 NAK
CONECT      H13    1 OAD
END   
HET    NXL             30
HETSYN     NXL NXL104, bound form
HETNAM     NXL (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbox
HETNAM   2 NXL amide
FORMUL      NXL    C7 H13 N3 O6 S1

RESIDUE   NXN     27
CONECT      O17    1 C12
CONECT      C12    3 O17  N1   C9
CONECT      N1     3 C12  C14  H1
CONECT      C14    4 N1   C15 H141 H142
CONECT      C15    4 C14  S19 H151 H152
CONECT      S19    2 C15  H19
CONECT      C9     4 C12  O18  H91  H92
CONECT      O18    2 C9   C10
CONECT      C10    3 O18  C6   C8
CONECT      C6     3 C10  C5   H6
CONECT      C5     3 C6   C16  H5
CONECT      C8     3 C10  CL4  C11
CONECT      CL4    1 C8
CONECT      C11    3 C8   C16  H11
CONECT      C16    3 C5   C11  CL3
CONECT      CL3    1 C16
CONECT      H1     1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H19    1 S19
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 C11
END   
HET    NXN             27
HETSYN     NXN DICA
HETNAM     NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE
FORMUL      NXN    C10 H11 Cl2 N1 O2 S1

RESIDUE   NXP     43
CONECT      NAB    3 CAP  CAO  HAB
CONECT      CAP    3 NAB  CAU  CAQ
CONECT      CAU    3 CAP  CAT  HAU
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAR  CAV
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAV    3 CAS  CAW  NAC
CONECT      CAW    4 CAV HAW1 HAW2 HAW3
CONECT      NAC    2 CAV  NAD
CONECT      NAD    3 NAC  CAX  HAD
CONECT      CAX    3 NAD  NAF  NAE
CONECT      NAF    2 CAX  HAF
CONECT      NAE    3 CAX HAE1 HAE2
CONECT      OAY    1 CAO
CONECT      CAO    3 NAB  OAY  CAN
CONECT      CAN    3 CAO  CAM  CAK
CONECT      CAM    3 CAN  NAA  HAM
CONECT      NAA    3 CAM  CAJ  HAA
CONECT      CAJ    3 NAA  CAI  CAK
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAL    3 CAG  CAK  HAL
CONECT      CAK    3 CAN  CAJ  CAL
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAR    1 CAR
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAF    1 NAF
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
CONECT      HAM    1 CAM
CONECT      HAA    1 NAA
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAD    1 NAD
CONECT      HAB    1 NAB
END   
HET    NXP             43
HETNAM     NXP N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-
HETNAM   2 NXP INDOLE-3-CARBOXAMIDE
FORMUL      NXP    C18 H18 N6 O1

RESIDUE   NXV     38
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C20
CONECT      C5     3 C4   C6   S10
CONECT      C6     3 C1   C5   H6
CONECT      C7     2 C1   C8
CONECT      C8     2 C7   C9
CONECT      C9     4 C8   C23  H9   H9A
CONECT      S10    2 C5   C11
CONECT      C11    4 S10  C12  H11 H11A
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16 CL19
CONECT      C16    3 C15  C17 CL18
CONECT      C17    3 C12  C16  H17
CONECT     CL18    1 C16
CONECT     CL19    1 C15
CONECT      C20    3 C4   O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20 HO22
CONECT      C23    4 C9   O24  H23 H23A
CONECT      O24    2 C23 HO24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO24    1 O24
END   
HET    NXV             38
HETNAM     NXV 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1
HETNAM   2 NXV -yl)benzoic acid
FORMUL      NXV    C18 H14 Cl2 O3 S1

RESIDUE   NXW     61
CONECT      C1     2 C2   C13
CONECT      C2     2 C1   C14
CONECT      C3     3 C4   C8   H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C15  H6
CONECT      C7     3 C9   C16  H7
CONECT      C8     3 C3   C17  H8
CONECT      C9     3 C7   C19  H9
CONECT      C10    3 C13  C17  H10
CONECT      C11    3 C14  C18  H11
CONECT      C12    3 C16  C20  H12
CONECT      C13    3 C1   C4   C10
CONECT      C14    3 C2   C5   C11
CONECT      C15    3 C6   C18  C21
CONECT      C16    3 C7   C12  C24
CONECT      C17    3 C8   C10  N28
CONECT      C18    3 C11  C15  S34
CONECT      C19    3 C9   C20 CL35
CONECT      C20    3 C12  C19 CL36
CONECT      C21    3 C15  O31  O33
CONECT      C22    3 C25  N28  O32
CONECT      C23    4 N29  H23 H23A H23B
CONECT      C24    4 C16  S34  H24 H24A
CONECT      C25    4 C22  N30  H25 H25A
CONECT      C26    4 C27  N29  H26 H26A
CONECT      C27    4 C26  N30  H27 H27A
CONECT      N28    3 C17  C22 HN28
CONECT      N29    3 C23  C26 HN29
CONECT      N30    3 C25  C27 HN30
CONECT      O31    1 C21
CONECT      O32    1 C22
CONECT      O33    2 C21 HO33
CONECT      S34    2 C18  C24
CONECT     CL35    1 C19
CONECT     CL36    1 C20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT     HN29    1 N29
CONECT     HN30    1 N30
CONECT     HO33    1 O33
END   
HET    NXW             61
HETNAM     NXW 2-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylam
HETNAM   2 NXW ino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid
FORMUL      NXW    C27 H25 Cl2 N3 O3 S1

RESIDUE   NXX     71
CONECT      O7N    2 C7N HO7N
CONECT      C7N    3 O7N  O8N  C3N
CONECT      O8N    1 C7N
CONECT      C3N    3 C7N  C4N  C2N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C5N  N1N  H6N
CONECT      C2N    3 C3N  N1N  H2N
CONECT      N1N    3 C6N  C2N  C1M
CONECT      C1M    4 N1N  C2M  O4M  H1M
CONECT      C2M    4 C1M  O2M  C3M  H2M
CONECT      O2M    2 C2M HO2M
CONECT      C3M    4 C2M  O3M  C4M  H3M
CONECT      O3M    2 C3M HO3M
CONECT      O4M    2 C1M  C4M
CONECT      C4M    4 C3M  O4M  C5M  H4M
CONECT      C5M    4 C4M  O5M H5M1 H5M2
CONECT      O5M    2 C5M  PN
CONECT      PN     4 O5M  O1N  O2N  O3A
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HO2N
CONECT      O3A    2 PN   PA
CONECT      PA     4 O3A  O1A  O2A  O5B
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C2B    4 C3B  O2P  C1B  H2B
CONECT      O2P    2 C2B HO2P
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      O4B    2 C4B  C1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C4A  C2A
CONECT     HO7N    1 O7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2N    1 C2N
CONECT      H1M    1 C1M
CONECT      H2M    1 C2M
CONECT     HO2M    1 O2M
CONECT      H3M    1 C3M
CONECT     HO3M    1 O3M
CONECT      H4M    1 C4M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
xxCONECT     HO2N    1 O2N
xxCONECT     HO1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2P    1 O2P
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    NXX             71
HETNAM     NXX 1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-am
HETNAM   2 NXX ino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]me
HETNAM   3 NXX thoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}m
HETNAM   4 NXX ethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyri
HETNAM   5 NXX dinium
FORMUL      NXX    C21 H27 N6 O15 P2 1+

RESIDUE   NXY     26
CONECT      C1     3 C2   S3   C4
CONECT      C2     3 C1   S5   C6
CONECT      S3     2 C1   C7
CONECT      C4     3 C1   C8   H4
CONECT      S5     2 C2   C8
CONECT      C6     3 C2   O9   O10
CONECT      C7     4 S3   C11  H7   H7A
CONECT      C8     3 C4   S5   H8
CONECT      O9     1 C6
CONECT      O10    2 C6  HO10
CONECT      C11    3 C7   C12  C13
CONECT      C12    3 C11  C14  H12
CONECT      C13    3 C11  C15  H13
CONECT      C14    3 C12  C16 CL17
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C14  C15 CL18
CONECT     CL17    1 C14
CONECT     CL18    1 C16
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    NXY             26
HETNAM     NXY 3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic 
HETNAM   2 NXY acid
FORMUL      NXY    C12 H8 Cl2 O2 S2

RESIDUE   NXZ     48
CONECT      N1     3 C4   C5   C14
CONECT      C2     4 C3   C5   N18  H2
CONECT      C3     4 C2   C4   N19  H3
CONECT      C4     4 N1   C3   H4   H4A
CONECT      C5     4 N1   C2   H5   H5A
CONECT      C6     3 C7   C11  C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C6   C13  N17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N1   C13  N15
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C12  C16
CONECT      N18    3 C2  HN18 HN1A
CONECT      N19    3 C3   C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 N19  C23  O25
CONECT      O25    1 C24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
END   
HET    NXZ             48
HETNAM     NXZ 1-[(3S,4S)-4-amino-1-(6-phenylpyrimidin-4-yl)pyrrolidin
HETNAM   2 NXZ -3-yl]piperidin-2-one
FORMUL      NXZ    C19 H23 N5 O1

RESIDUE   NYA     87
CONECT      C35    4 C36  C38  C37  H35
CONECT      C36    4 C35  C31  H36 H36A
CONECT      C38    4 C35  C33  H38 H38A
CONECT      C31    4 C36  C32  C30  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C38  C32  C34  H33
CONECT      C17    4 C16  C13  C20  H17
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C13    4 C17  C14  C12  C18
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     3 C14  C7   C9
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C7     3 C8   C6   H7
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C6     3 C7   C5   H6
CONECT      C23    3 C22  C24  H23
CONECT      C22    3 C23  C20  H22
CONECT      C24    4 C23  C29  O3   H24
CONECT      C20    4 C17  C21  C22  H20
CONECT      C29    4 C24  C30  C34  C37
CONECT      C28    3 C2   H28 H28A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C34    4 C33  C29  H34 H34A
CONECT      C37    4 C35  C29  H37 H37A
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1   H10 H10A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     3 C28  C1   C3
CONECT      C3     4 C4   C2   O2   H3
CONECT      O3     2 C24  HO3
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      HO1    1 O1
END   
HET    NYA             87
HETNAM     NYA (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[
HETNAM   2 NYA (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl
HETNAM   3 NYA }-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      NYA    C34 H50 O3

RESIDUE   NYB     29
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE1  CE2  HD
CONECT      CE1    4 CD  HE11 HE12 HE13
CONECT      CE2    4 CD   CF  HE21 HE22
CONECT      CF     4 CE2  HF1  HF2  HF3
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD     1 CD
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HXT    1 OXT
END   
HET    NYB             29
HETNAM     NYB N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE
FORMUL      NYB    C8 H17 N1 O2 S1

RESIDUE   NYC     43
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  O24  C22  H23
CONECT      O24    2 C23  H24
CONECT      C22    4 C23  N26  C14  H22
CONECT      N26    3 C22 H261 H262
CONECT      C14    3 C22  N13  N15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  C16
CONECT      C11    3 C12  C7   H11
CONECT      C7     3 C11  C8   C1
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C8   C6   HN9
CONECT      C6     3 N9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C7   C6   C2
CONECT      C16    3 C12  O17  N15
CONECT      O17    1 C16
CONECT      N15    3 C14  C16  C18
CONECT      C18    4 N15  C   H181 H182
CONECT      C      3 C18  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT      H22    1 C22
CONECT     H261    1 N26
CONECT     H262    1 N26
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HXT    1 OXT
END   
HET    NYC             43
HETNAM     NYC [(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3
HETNAM   2 NYC -YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC
HETNAM   3 NYC  ACID
FORMUL      NYC    C17 H18 N4 O4

RESIDUE   NYG     40
CONECT      OD1    1 CG1
CONECT      CG1    3 OD1  ND1  CB1
CONECT      ND1    3 CG1 HD11 HD12
CONECT      CB1    4 CG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  N    C1   HA1
CONECT      N      3 CA1  HN1  HN2
CONECT      C1     3 CA1  N3   N2
CONECT      N3     3 C1   CA3  C2
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 N3   CA2  O2
CONECT      O2     1 C2
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD2  CD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   CE1
CONECT      OH     2 CZ   HOH
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG2  CE1  HD1
CONECT      OXT    2 C    HXT
CONECT     HD11    1 ND1
CONECT     HD12    1 ND1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HA1    1 CA1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    NYG             40
HETSYN     NYG CHROMOPHORE (ASN-TYR-GLY)
HETNAM     NYG [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZ
HETNAM   2 NYG YLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      NYG    C15 H16 N4 O5

RESIDUE   NYH     18
CONECT      C1A    3 N1A  C2A  C6A
CONECT      N1A    3 C1A  O1N  O2N
CONECT      O1N    1 N1A
CONECT      O2N    1 N1A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C4A    4 C3A  C5A  H4A H4AA
CONECT      C5A    4 C4A  C6A  H5A H5AA
CONECT      C6A    4 C1A  C5A  H6A H6AA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
END   
HET    NYH             18
HETNAM     NYH 1-nitrocyclohexene
FORMUL      NYH    C6 H9 N1 O2

RESIDUE   NYL     21
CONECT      C1     3 C2   C3   N4
CONECT      C2     3 C1   C5   HC2
CONECT      C3     3 C1   C6   HC3
CONECT      N4     3 C1   C13  HN4
CONECT      C5     3 C2   C7   HC5
CONECT      C6     3 C3   C7   HC6
CONECT      C7     3 C5   C6   HC7
CONECT      C13    4 N4   C15 H131 H132
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15 H161 H162
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HN4    1 N4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    NYL             21
HETNAM     NYL N-ALLYL-ANILINE
FORMUL      NYL    C9 H11 N1

RESIDUE   NYM     37
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5  HC61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C7     4 C5  HC71 HC72 HC73
CONECT      O4'    2 C1'  C4'
CONECT      N3'    3 C3' H3'1 H3'2
CONECT      C1'    4 N1   O4'  C2' H1'1
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 N3'  C2'  C4' HC31
CONECT      C4'    4 O4'  C3'  C5' H4'1
CONECT      O5'    2 C5'  P1
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      P1     4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P1  HP31
CONECT      OP1    1 P1
CONECT      OP3    2 P1  HP21
CONECT     HC61    1 C6
CONECT     HN31    1 N3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H3'1    1 N3'
CONECT     H3'2    1 N3'
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HC31    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HP31    1 OP2
xxCONECT     HP21    1 OP3
END   
HET    NYM             37
HETSYN     NYM PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4
HETSYN   2 NYM -DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL
HETSYN   3 NYM ] ESTER
HETNAM     NYM 3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE
FORMUL      NYM    C10 H16 N3 O7 P1

RESIDUE   NYP     30
CONECT      C8N    4 N8  H8N1 H8N2 H8N3
CONECT      N8     3 C8N  C9   C7
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  H11 H111
CONECT      C7     4 N8   C1  HC71 HC72
CONECT      C1     4 C7   C2   C6   H1
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H3   H31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C1   C5   H6   H61
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H8N3    1 C8N
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H111    1 C11
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H61    1 C6
END   
HET    NYP             30
HETNAM     NYP N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMI
HETNAM   2 NYP NIUM
FORMUL      NYP    C11 H18 N1 1+

RESIDUE   NYS     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      SG     2 CB   CXP
CONECT      CXP    3 SG   CXH  CXQ
CONECT      CXH    3 CXP  CXN  HXH
CONECT      CXQ    3 CXP  OXF  CXO
CONECT      OXF    2 CXQ HOXF
CONECT      CXO    3 CXQ  OXE  CXG
CONECT      OXE    2 CXO HOXE
CONECT      CXG    3 CXO  CXN  HXG
CONECT      CXN    3 CXH  CXG  CXJ
CONECT      CXJ    4 CXN  OXG  CXI  HXJ
CONECT      OXG    2 CXJ HOXG
CONECT      CXI    4 CXJ  NXA HXI1 HXI2
CONECT      NXA    3 CXI HXA1 HXA2
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OXT
CONECT      HXH    1 CXH
CONECT     HOXF    1 OXF
CONECT     HOXE    1 OXE
CONECT      HXG    1 CXG
CONECT      HXJ    1 CXJ
CONECT     HOXG    1 OXG
CONECT     HXI1    1 CXI
CONECT     HXI2    1 CXI
CONECT     HXA1    1 NXA
CONECT     HXA2    1 NXA
END   
HET    NYS             35
HETNAM     NYS S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}
HETNAM   2 NYS -L-cysteine
FORMUL      NYS    C11 H16 N2 O5 S1

RESIDUE   NYT     87
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C21
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C11    4 O11  C21  H11 H11A
CONECT      O11    2 C11  C22
CONECT      C12    4 O12  C22  H12 H12A
CONECT      O12    2 C12  C23
CONECT      C13    4 O13  C23  H13 H13A
CONECT      O13    2 C13 HO13
CONECT      C21    4 O1   C11  O21  C31
CONECT      O21    2 C21  C51
CONECT      C22    4 O11  C12  O22  C32
CONECT      O22    2 C22  C52
CONECT      C23    4 O12  C13  O23  C33
CONECT      O23    2 C23  C53
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42 HO42
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 HO43
CONECT      C51    4 O21  C41  C61  H51
CONECT      C52    4 O22  C42  C62  H52
CONECT      C53    4 O23  C43  C63  H53
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      C62    4 C52  O62  H62 H62A
CONECT      O62    2 C62 HO62
CONECT      C63    4 C53  O63  H63 H63A
CONECT      O63    2 C63 HO63
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO13    1 O13
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     HO62    1 O62
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO63    1 O63
END   
HET    NYT             87
HETSYN     NYT Nystose
HETNAM     NYT beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2
HETNAM   2 NYT ->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside
FORMUL      NYT    C24 H42 O21

RESIDUE   NZA     43
CONECT      CAM    3 CAJ  CAV  HAM
CONECT      CAJ    3 CAM  CAT  HAJ
CONECT      CAT    3 CAJ CLAC  CAK
CONECT     CLAC    1 CAT
CONECT      CAK    3 CAT  CAN  HAK
CONECT      CAN    3 CAK  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAQ
CONECT      CAQ    4 CAV  NBB HAQ1 HAQ2
CONECT      NBB    3 CAQ  CAY  CBA
CONECT      CAY    3 NBB  CAS  CAX
CONECT      CAS    3 CAY  OAB  OAA
CONECT      OAB    2 CAS HOAB
CONECT      OAA    1 CAS
CONECT      CBA    3 NBB  CAO  CAZ
CONECT      CAO    3 CBA  CAL  HAO
CONECT      CAL    3 CAO  CAU  HAL
CONECT      CAU    3 CAL CLAD  CAP
CONECT     CLAD    1 CAU
CONECT      CAP    3 CAU  CAZ  HAP
CONECT      CAZ    3 CBA  CAP  CAX
CONECT      CAX    3 CAY  CAZ  SAR
CONECT      SAR    2 CAX  CAW
CONECT      CAW    3 SAR  CAH  CAI
CONECT      CAH    3 CAW  CAF  HAH
CONECT      CAF    3 CAH  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAI    3 CAW  CAG  HAI
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HOAB    1 OAB
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    NZA             43
HETSYN     NZA NTZDPA
HETNAM     NZA 5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-
HETNAM   2 NZA CARBOXYLIC ACID
FORMUL      NZA    C22 H15 Cl2 N1 O2 S1

RESIDUE   NZF     70
CONECT      C17    4 O1   H1   H2   H3
CONECT      O1     2 C17  C15
CONECT      C15    3 O1   C16  C14
CONECT      C16    3 C15  C11  H4
CONECT      C14    3 C15  O2   C13
CONECT      O2     2 C14  C18
CONECT      C18    4 O2   H5   H6   H7
CONECT      C13    3 C14  O3   C12
CONECT      O3     2 C13  C19
CONECT      C19    4 O3   H8   H9   H10
CONECT      C12    3 C13  C11  H11
CONECT      C11    3 C16  C12  N4
CONECT      N4     3 C11  C10  H12
CONECT      C10    3 N4   N3   N2
CONECT      N3     2 C10  C7
CONECT      N2     2 C10  C9
CONECT      C9     3 N2   C8   H13
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 N3   C8   N1
CONECT      N1     3 C7   C3   C2
CONECT      C3     4 N1   C4   H15  H16
CONECT      C2     4 N1   C1   H17  H18
CONECT      C1     4 C2   C5   H19  H20
CONECT      C5     4 C1   C4   H21  H22
CONECT      C4     4 C3   C5   C6   H23
CONECT      C6     3 C4   O4   N5
CONECT      O4     1 C6
CONECT      N5     3 C6   C20  H24
CONECT      C20    4 N5   C21  H25  H26
CONECT      C21    3 C20  C27  C22
CONECT      C27    3 C21  C25  H27
CONECT      C22    3 C21  C23  H28
CONECT      C23    3 C22  C24  H29
CONECT      C24    3 C23  C25  H30
CONECT      C25    3 C27  C24  O5
CONECT      O5     2 C25  C26
CONECT      C26    4 O5   F2   F3   F1
CONECT      F2     1 C26
CONECT      F3     1 C26
CONECT      F1     1 C26
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C18
CONECT      H8     1 C19
CONECT      H9     1 C19
CONECT      H10    1 C19
CONECT      H11    1 C12
CONECT      H12    1 N4
CONECT      H13    1 C9
CONECT      H14    1 C8
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 C2
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C5
CONECT      H22    1 C5
CONECT      H23    1 C4
CONECT      H24    1 N5
CONECT      H25    1 C20
CONECT      H26    1 C20
CONECT      H27    1 C27
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C24
END   
HET    NZF             70
HETNAM     NZF (3S)-N-[3-(trifluoromethoxy)benzyl]-1-{2-[(3,4,5-trimet
HETNAM   2 NZF hoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamid
HETNAM   3 NZF e
FORMUL      NZF    C27 H30 F3 N5 O5

RESIDUE   NZH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CE1  CD2  C1
CONECT      CD2    3 CG   NE2  HD2
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      N1     3 N2   C1   HN1
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   N4
CONECT      N4     2 N3   C1
CONECT      C1     3 NE2  N1   N4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HC     1 C
CONECT      HN1    1 N1
END   
HET    NZH             24
HETSYN     NZH TETRAZOLYL HISTIDINE
HETNAM     NZH (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]
HETNAM   2 NZH PROPANAL
FORMUL      NZH    C7 H9 N7 O1

RESIDUE   NZL     59
CONECT      C27    3 C26  C28  H27
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C27  C23  H28
CONECT      C25    3 C26  C24  H25
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C1     3 C2   C6   C29
CONECT      C23    3 C28  C24  C22
CONECT      C24    3 C25  C23  C11
CONECT      C2     3 C3   C1   C10
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C1   C5   O7
CONECT      C29    3 C1   O31  O30
CONECT      C14    3 C16  N13  O15
CONECT      C22    4 C23  C12 H221 H222
CONECT      C8     4 O9   O7  H81C H82C
CONECT      C11    4 C24  C12  C10  H11
CONECT      C12    4 C22  C11  N13  H12
CONECT      C10    4 C2   C11 H101 H102
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N13    3 C14  C12  H13
CONECT      N21    3 C20 H211 H212
CONECT      O31    2 C29  H31
CONECT      O30    1 C29
CONECT      O15    1 C14
CONECT      O9     2 C5   C8
CONECT      O7     2 C6   C8
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H31    1 O31
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 N13
CONECT      H12    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    NZL             59
HETNAM     NZL 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-in
HETNAM   2 NZL den-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
FORMUL      NZL    C24 H28 N2 O5

RESIDUE   NZO     32
CONECT      O2     1 C13
CONECT      C13    3 O2   O3   N3
CONECT      O3     2 C13  C14
CONECT      C14    4 O3   H14 H14A H14B
CONECT      N3     3 C13  C12  HN3
CONECT      C12    3 N3   N1   N2
CONECT      N1     3 C12  C8   HN1
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      N2     2 C12  C9
CONECT      C9     3 C8   N2   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   O1   C4
CONECT      O1     1 C5
CONECT      C4     3 C5   C3   S
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S    H1
CONECT      S      2 C4   C1
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
END   
HET    NZO             32
HETSYN     NZO methyl [6-(thiophen-2-ylcarbonyl)-1H-benzimidazol-2-yl]
HETSYN   2 NZO carbamate
HETNAM     NZO nocodazole
FORMUL      NZO    C14 H11 N3 O3 S1

RESIDUE   NZQ     82
CONECT      O1X    1 P2B
CONECT      P2B    4 O1X  O2X  O3X  O2B
CONECT      O2X    2 P2B  HAK
CONECT      O3X    2 P2B  HAJ
CONECT      O2B    2 P2B  C2B
CONECT      C2B    4 O2B  C3B  C1B  HA'
CONECT      C3B    4 C2B  O3B  C4B  HAA
CONECT      O3B    2 C3B  HAC
CONECT      C1B    4 C2B  N9A  O4B  HAB
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  HAE
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  HAF
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A HA'1 HA'2
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  HAD
CONECT      C5B    4 C4B  O5B HAA1 HAA2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HAL
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HNK
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D HN'1 HN'2
CONECT      C4D    4 C5D  O4D  C3D  HN'
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  C2D  N1N  HNB
CONECT      C2D    4 C1D  O2D  C3D  HNC
CONECT      O2D    2 C2D  HND
CONECT      C3D    4 C4D  C2D  O3D  HNA
CONECT      O3D    2 C3D  HNE
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  HNF
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  N7N  O7N
CONECT      N7N    3 C7N HNB1 HNB2
CONECT      O7N    1 C7N
CONECT      C4N    4 C3N  C5N HNA1 HNA2
CONECT      C5N    4 C4N  O5N  C6N  HNG
CONECT      O5N    2 C5N  HNH
CONECT      C6N    4 N1N  C5N  O6N  HC6
CONECT      O6N    2 C6N  HO6
xxCONECT      HAK    1 O2X
xxCONECT      HAJ    1 O3X
CONECT      HA'    1 C2B
CONECT      HAA    1 C3B
CONECT      HAC    1 O3B
CONECT      HAB    1 C1B
CONECT      HAE    1 C8A
CONECT      HAF    1 C2A
CONECT     HA'1    1 N6A
CONECT     HA'2    1 N6A
CONECT      HAD    1 C4B
CONECT     HAA1    1 C5B
CONECT     HAA2    1 C5B
xxCONECT      HAL    1 O2A
xxCONECT      HNK    1 O2N
CONECT     HN'1    1 C5D
CONECT     HN'2    1 C5D
CONECT      HN'    1 C4D
CONECT      HNB    1 C1D
CONECT      HNC    1 C2D
CONECT      HND    1 O2D
CONECT      HNA    1 C3D
CONECT      HNE    1 O3D
CONECT      HNF    1 C2N
CONECT     HNB1    1 N7N
CONECT     HNB2    1 N7N
CONECT     HNA1    1 C4N
CONECT     HNA2    1 C4N
CONECT      HNG    1 C5N
CONECT      HNH    1 O5N
CONECT      HC6    1 C6N
CONECT      HO6    1 O6N
END   
HET    NZQ             82
HETNAM     NZQ 5,6-DIHYDROXY-NADP
FORMUL      NZQ    C21 H32 N7 O19 P3

RESIDUE   NZS     47
CONECT      C1     3 C2   C4   C5
CONECT      N1     2 C2   C3
CONECT      O1     2 C9   C13
CONECT      S1     4 O2   O3   C15  C16
CONECT      C2     3 C1   N1   N4
CONECT      N2     2 C3   C4
CONECT      O2     1 S1
CONECT      C3     3 N1   N2   N6
CONECT      N3     2 N4   C5
CONECT      O3     1 S1
CONECT      C4     3 C1   N2   N5
CONECT      N4     3 C2   N3   C6
CONECT      C5     3 C1   N3   H5
CONECT      N5     3 C4   C7   HN5
CONECT      C6     4 N4   H6   H6A  H6B
CONECT      N6     3 C3   C14  C17
CONECT      C7     3 N5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 O1   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 O1   H13 H13A H13B
CONECT      C14    4 N6   C15  H14 H14A
CONECT      C15    4 S1   C14  H15 H15A
CONECT      C16    4 S1   C17  H16 H16A
CONECT      C17    4 N6   C16  H17 H17A
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    NZS             47
HETNAM     NZS 6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1
HETNAM   2 NZS -methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      NZS    C17 H20 N6 O3 S1

RESIDUE   NZT     56
CONECT      CAI    3 CAE  CBC  H1
CONECT      CAE    3 CAI  CAO  H2
CONECT      CAO    3 CAE  CBD  H3
CONECT      CBD    3 CAO  CAN  CBE
CONECT      CAN    3 CBD  CAD  H4
CONECT      CAD    3 CAN  CAF  H5
CONECT      CAF    3 CAD  NAW  H6
CONECT      NAW    2 CAF  CBE
CONECT      CBE    3 CBD  NAW  CBC
CONECT      CBC    3 CAI  CBE  S1
CONECT      S1     4 CBC  OAB  OAC  NAX
CONECT      OAB    1 S1
CONECT      OAC    1 S1
CONECT      NAX    3 S1   CAZ  H7
CONECT      CAZ    3 NAX  CAJ  CAK
CONECT      CAJ    3 CAZ  CAL  H10
CONECT      CAL    3 CAJ  CBA  H11
CONECT      CAK    3 CAZ  CAM  H12
CONECT      CAM    3 CAK  CBA  H13
CONECT      CBA    3 CAL  CAM  CAY
CONECT      CAY    3 CBA  OAA  NBF
CONECT      OAA    1 CAY
CONECT      NBF    3 CAY  CAQ  CAR
CONECT      CAQ    4 NBF  CAS  H14  H15
CONECT      CAS    4 CAQ  NBG  H16  H17
CONECT      CAR    4 NBF  CAT  H18  H19
CONECT      CAT    4 CAR  NBG  H20  H21
CONECT      NBG    3 CAS  CAT  CBB
CONECT      CBB    3 NBG  NAV  CAP
CONECT      NAV    2 CBB  CAH
CONECT      CAH    3 NAV  CAG  H22
CONECT      CAG    3 CAH  NAU  H23
CONECT      NAU    2 CAG  CAP
CONECT      CAP    3 CBB  NAU  H24
CONECT      H1     1 CAI
CONECT      H2     1 CAE
CONECT      H3     1 CAO
CONECT      H4     1 CAN
CONECT      H5     1 CAD
CONECT      H6     1 CAF
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAT
CONECT      H21    1 CAT
CONECT      H22    1 CAH
CONECT      H23    1 CAG
CONECT      H24    1 CAP
CONECT      H7     1 NAX
END   
HET    NZT             56
HETNAM     NZT N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)q
HETNAM   2 NZT uinoline-8-sulfonamide
FORMUL      NZT    C24 H22 N6 O3 S1

RESIDUE   NZU     46
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   N6
CONECT      C3     3 N2   C4   N10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 N2   C5
CONECT      C7     3 C4   N8   N21
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C11
CONECT      N10    2 C3   C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  N18  H17
CONECT      N18    3 C17  N19 HN18
CONECT      N19    2 C15  N18
CONECT      N21    3 C7   C22 HN21
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  S25  H24 H24A
CONECT      S25    4 C24  O26  O27  C28
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      C28    4 S25  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN18    1 N18
END   
HET    NZU             46
HETNAM     NZU 6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propy
HETNAM   2 NZU l]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      NZU    C17 H19 N7 O2 S1

RESIDUE     O      1
END   
HET    O                1
HETNAM     O   OXYGEN ATOM
FORMUL      O      O1

RESIDUE   O04     35
CONECT      C1     3 N1   C2   N3
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 N2   C7
CONECT      C2     3 C1   C3   C13
CONECT      N2     2 O1   C6
CONECT      O2     2 C7   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C1   HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 N2   C5   H6
CONECT      C7     4 O1   O2   C11  H7
CONECT      C8     4 O2   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C7   C10  H11 H11A
CONECT      C12    3 C5   C13  H12
CONECT      C13    3 C2   C12  H13
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    O04             35
HETNAM     O04 (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimi
HETNAM   2 O04 damide
FORMUL      O04    C13 H17 N3 O2

RESIDUE   O09     27
CONECT      C1     3 N1   C2   N3
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 N2   C7
CONECT      C2     3 C1   C3   C10
CONECT      N2     2 O1   C6
CONECT      O2     2 C8   HO2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C1   HN3
CONECT      O3     1 C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N2   C5   H6
CONECT      C7     4 O1   C8   H7   H7A
CONECT      C8     3 O2   O3   C7
CONECT      C9     3 C5   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    O09             27
HETNAM     O09 (E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
FORMUL      O09    C10 H11 N3 O3

RESIDUE   O11     69
CONECT      C14    3 C13  C15  H1
CONECT      C13    3 C14  C10  C18
CONECT      C1     4 C2   O01  H2   H3
CONECT      C6     3 C5   C7   H4
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O03  C9
CONECT      C3     4 C2   O03  H6   H7
CONECT      C2     4 C1   C3   O02  H8
CONECT      C7     3 C6   C8   C10
CONECT      O01    2 C1   H9
CONECT      O02    2 C2   H10
CONECT      O03    2 C4   C3
CONECT      C9     3 C4   C8   H11
CONECT      C8     3 C7   C9   H12
CONECT      C10    4 C13  C7   C11  C12
CONECT      C11    4 C10  C25  H13  H14
CONECT      C25    4 C11  H15  H16  H17
CONECT      C12    4 C10  C26  H18  H19
CONECT      C26    4 C12  H20  H21  H22
CONECT      C15    3 C14  C16  H23
CONECT      C18    3 C13  C17  H24
CONECT      C17    3 C18  C16  H25
CONECT      C16    3 C15  C17  O04
CONECT      O04    2 C16  C19
CONECT      C19    4 O04  C20  H26  H27
CONECT      C20    4 C19  O05  C21  H28
CONECT      O05    2 C20  H29
CONECT      C21    4 C20  C22  C23  C24
CONECT      C22    4 C21  H30  H31  H32
CONECT      C23    4 C21  H33  H34  H35
CONECT      C24    4 C21  H36  H37  H38
CONECT      H1     1 C14
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C6
CONECT      H5     1 C5
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C2
CONECT      H9     1 O01
CONECT      H10    1 O02
CONECT      H11    1 C9
CONECT      H12    1 C8
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C25
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C12
CONECT      H19    1 C12
CONECT      H20    1 C26
CONECT      H21    1 C26
CONECT      H22    1 C26
CONECT      H23    1 C15
CONECT      H24    1 C18
CONECT      H25    1 C17
CONECT      H26    1 C19
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 O05
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C24
END   
HET    O11             69
HETNAM     O11 (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}
HETNAM   2 O11 phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
FORMUL      O11    C26 H38 O5

RESIDUE   O12     56
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   NE   HD   HDA
CONECT      NE     3 CD   C1   HNE
CONECT      C1     3 NE   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HOXT    1 OXT
END   
HET    O12             56
HETNAM     O12 N~5~-dodecanoyl-L-ornithine
FORMUL      O12    C17 H34 N2 O3

RESIDUE   O13     39
CONECT      O      2 N2   C7
CONECT      C1     3 N1   C2   N4
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C14
CONECT      N2     2 O    C6
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C10  C11  C12
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C1   HN4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 N2   C5   H6
CONECT      C7     4 O    C8   C12  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 N3   C9   H10 H10A
CONECT      C11    4 N3   H11 H11A H11B
CONECT      C12    4 N3   C7   H12 H12A
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    O13             39
HETNAM     O13 (E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimida
HETNAM   2 O13 mide
FORMUL      O13    C14 H20 N4 O1

RESIDUE   O14     39
CONECT      O      2 N2   C7
CONECT      C1     3 N1   C2   N4
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C14
CONECT      N2     2 O    C6
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C9   C10  C11
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C1   HN4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 N2   C5   H6
CONECT      C7     4 O    C8   C12  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C10    4 N3   H10 H10A H10B
CONECT      C11    4 N3   C12  H11 H11A
CONECT      C12    4 C7   C11  H12 H12A
CONECT      C13    3 C5   C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    O14             39
HETNAM     O14 (E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimida
HETNAM   2 O14 mide
FORMUL      O14    C14 H20 N4 O1

RESIDUE   O15     33
CONECT      C1     3 N1   C2   N3
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 N2   C7
CONECT      C2     3 C1   C3   C12
CONECT      N2     2 O1   C6
CONECT      O2     2 C8   HO2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C1   HN3
CONECT      O3     1 C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 N2   C5   H6
CONECT      C7     4 O1   C8   C9   C10
CONECT      C8     3 O2   O3   C7
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    3 C5   C12  H11
CONECT      C12    3 C2   C11  H12
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    O15             33
HETNAM     O15 (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylprop
HETNAM   2 O15 anoic acid
FORMUL      O15    C12 H15 N3 O3

RESIDUE   O16     50
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C24
CONECT      N1     3 C1   N2   HN1
CONECT      N2     3 N1   C2   HN2
CONECT      C2     3 N2   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   C22
CONECT      N3     3 C5   N4   N6
CONECT      N4     2 N3   C6
CONECT      C6     3 N4   C7   N5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N5     2 C6   N6
CONECT      N6     3 N3   N5   C15
CONECT      C15    3 N6   N7   S1
CONECT      N7     2 C15  C16
CONECT      C16    3 N7   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  S1
CONECT      S1     2 C15  C21
CONECT      C22    3 C5   C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C1   C3   C23
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    O16             50
HETSYN     O16 2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) 
HETSYN   2 O16 TETRAZOLIUM CHLORIDE
HETNAM     O16 3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYD
HETNAM   2 O16 ROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2
HETNAM   3 O16 -IUM
FORMUL      O16    C24 H16 N7 O2 S1 1+

RESIDUE   O19     61
CONECT      O10    1 C9
CONECT      C9     3 O10  C11  N8
CONECT      C11    4 C9   C15  N12  H11
CONECT      C15    4 C11  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  N12 H131 H132
CONECT      N12    3 C11  C13  H12
CONECT      N8     3 C9   C6   H8
CONECT      C6     3 N8   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C7     3 C3   N20  C16
CONECT      N20    2 C7   C19
CONECT      C19    3 N20  N18  N21
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  C16  H17
CONECT      C16    3 C7   C17  H16
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 N21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  N28
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      N28    3 C25  C33  C29
CONECT      C33    4 N28  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 N28  C30 H291 H292
CONECT      H11    1 C11
CONECT      H8     1 N8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H16    1 C16
CONECT      H21    1 N21
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    O19             61
HETNAM     O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4
HETNAM   2 O19 -yl]phenyl]pyrrolidine-2-carboxamide
FORMUL      O19    C25 H28 N6 O2

RESIDUE   O1C     84
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   C28  H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C28    4 C2   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
END   
HET    O1C             84
HETSYN     O1C 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H
HETSYN   2 O1C YDROXYPROPYL)-,(1A,2A,3B,5Z,7E)
HETNAM     O1C 2ALPHA-(3-HYDROXYPROPYL)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      O1C    C30 H50 O4

RESIDUE   O1G     53
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      C3     3 O3   C9A  C4A
CONECT      O3     2 C3   H1
CONECT      C1'    4 C2'  O3B  O5'  H2
CONECT      N1'    2 C9A  C6A
CONECT      C2'    4 C1'  O2'  C3'  H3
CONECT      O2'    2 C2'  H4
CONECT      C9A    3 C3   N1'  C2A
CONECT      C2A    4 C9A  H5   H6   H7
CONECT      C3'    4 C2'  N3'  C4'  H8
CONECT      N3'    2 C3'  C4B
CONECT      O3B    2 C1'  H9
CONECT      C4'    4 C3'  O4'  C5'  H10
CONECT      O4'    2 C4'  H11
CONECT      C4A    3 C3   C4B  C5A
CONECT      C4B    3 N3'  C4A  H12
CONECT      C5'    4 C4'  O5'  C6'  H13
CONECT      O5'    2 C1'  C5'
CONECT      C5A    3 C4A  C5T  C6A
CONECT      C5T    4 C5A  OP4  H14  H15
CONECT      C6'    4 C5'  OP5  H16  H17
CONECT      C6A    3 N1'  C5A  H18
CONECT      OP1    2 P    H19
CONECT      OP2    2 P    H20
CONECT      OP3    1 P
CONECT      OP4    2 P    C5T
CONECT      OP5    2 C6'  P'
CONECT      P'     4 OP5  OP6  OP7  OP8
CONECT      OP6    2 P'   H21
CONECT      OP7    2 P'   H22
CONECT      OP8    1 P'
CONECT      H1     1 O3
CONECT      H2     1 C1'
CONECT      H3     1 C2'
CONECT      H4     1 O2'
CONECT      H5     1 C2A
CONECT      H6     1 C2A
CONECT      H7     1 C2A
CONECT      H8     1 C3'
CONECT      H9     1 O3B
CONECT      H10    1 C4'
CONECT      H11    1 O4'
CONECT      H12    1 C4B
CONECT      H13    1 C5'
CONECT      H14    1 C5T
CONECT      H15    1 C5T
CONECT      H16    1 C6'
CONECT      H17    1 C6'
CONECT      H18    1 C6A
xxCONECT      H19    1 OP1
xxCONECT      H20    1 OP2
xxCONECT      H21    1 OP6
xxCONECT      H22    1 OP7
END   
HET    O1G             53
HETNAM     O1G 3-deoxy-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)me
HETNAM   2 O1G thyl]pyridin-4-yl}methylidene)amino]-6-O-phosphono-alph
HETNAM   3 O1G a-D-glucopyranose
FORMUL      O1G    C14 H22 N2 O13 P2

RESIDUE   O1Z     46
CONECT      C1     3 C2   C5   C6
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C13  C14
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      N4     3 C13  HN4 HN4A
CONECT      C5     3 C1   C4   C9
CONECT      C6     3 C1   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N2   N4   C12
CONECT      C14    3 S1   N2   N3
CONECT      C15    4 N3   C16  C20  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C15  C19  H20 H20A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    O1Z             46
HETNAM     O1Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](naphthal
HETNAM   2 O1Z en-2-yl)methanone
FORMUL      O1Z    C20 H21 N3 O1 S1

RESIDUE    O2      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    O2               2
HETNAM     O2  OXYGEN MOLECULE
FORMUL      O2     O2

RESIDUE   O22     37
CONECT      O2     1 C15
CONECT      C15    3 O2   N4   C12
CONECT      N4     3 C15  H1   H2
CONECT      C12    3 C15  C11  C13
CONECT      C11    3 C12  C10  H3
CONECT      C10    3 C11  C9   H4
CONECT      C13    3 C12  C14  H5
CONECT      C14    3 C13  C9   H6
CONECT      C9     3 C10  C14  N3
CONECT      N3     3 C9   C8   H7
CONECT      C8     3 N3   C7   N5
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C7   N2   C4
CONECT      N2     3 C6   H9   H10
CONECT      C4     3 C6   C5   C3
CONECT      C5     2 C4   N1
CONECT      N1     1 C5
CONECT      N5     2 C8   C3
CONECT      C3     3 C4   N5   O1
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H11  H12
CONECT      C1     4 C2   H13  H14  H15
CONECT      H1     1 N4
CONECT      H2     1 N4
CONECT      H3     1 C11
CONECT      H4     1 C10
CONECT      H5     1 C13
CONECT      H6     1 C14
CONECT      H7     1 N3
CONECT      H8     1 C7
CONECT      H9     1 N2
CONECT      H10    1 N2
CONECT      H11    1 C2
CONECT      H12    1 C2
CONECT      H13    1 C1
CONECT      H14    1 C1
CONECT      H15    1 C1
END   
HET    O22             37
HETNAM     O22 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamid
HETNAM   2 O22 e
FORMUL      O22    C15 H15 N5 O2

RESIDUE   O25     51
CONECT      C1     3 C2   C14  C47
CONECT      C2     4 C1   N5   H2   H2A
CONECT      N5     3 C2   C10  HN5
CONECT      C10    4 N5   C13  H10 H10A
CONECT      C13    4 C10  H13 H13A H13B
CONECT      C14    3 C1   N16  H14
CONECT      N16    3 C14  C17  N46
CONECT      C17    4 N16  C20  H17 H17A
CONECT      C20    3 C17  N21  O45
CONECT      N21    3 C20  C23 HN21
CONECT      C23    3 N21  C24  S44
CONECT      C24    3 C23  C25  C30
CONECT      C25    3 C24  N26  O29
CONECT      N26    3 C25 HN26 HN2A
CONECT      O29    1 C25
CONECT      C30    3 C24  C31  C43
CONECT      C31    4 C30  C34  H31 H31A
CONECT      C34    4 C31  C37  H34 H34A
CONECT      C37    4 C34  C40  H37 H37A
CONECT      C40    4 C37  C43  H40 H40A
CONECT      C43    3 C30  C40  S44
CONECT      S44    2 C23  C43
CONECT      O45    1 C20
CONECT      N46    2 N16  C47
CONECT      C47    3 C1   N46  C48
CONECT      C48    4 C47  F49  F50  F51
CONECT      F49    1 C48
CONECT      F50    1 C48
CONECT      F51    1 C48
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN21    1 N21
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H40    1 C40
CONECT     H40A    1 C40
END   
HET    O25             51
HETNAM     O25 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyra
HETNAM   2 O25 zol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothioph
HETNAM   3 O25 ene-3-carboxamide
FORMUL      O25    C18 H22 F3 N5 O2 S1

RESIDUE   O26     57
CONECT      C1     3 C2   C25  C26
CONECT      C2     3 C1   C3   N7
CONECT      C3     4 C2   C4   C5   C6
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C3   H5   H5A  H5B
CONECT      C6     4 C3   H6   H6A  H6B
CONECT      N7     2 C2   N8
CONECT      N8     3 N7   C9   C25
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13 HN12
CONECT      C13    3 N12  S14  C21
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  C20
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22 HN24 HN2A
CONECT      C25    3 C1   N8   H25
CONECT      C26    4 C1   N27  H26 H26A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 N27  H28 H28A H28B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    O26             57
HETNAM     O26 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-
HETNAM   2 O26 yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-
HETNAM   3 O26 carboxamide
FORMUL      O26    C20 H29 N5 O2 S1

RESIDUE   O27     62
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C9
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C14
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 N7   C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      C22    3 C27  C21  C18
CONECT      O28    1 C27
CONECT      S19    2 C20  C18
CONECT      C27    3 C22  O28  N29
CONECT      N17    3 C15  C18 HN17
CONECT      C21    3 C22  C20  C23
CONECT      C20    3 S19  C21  C26
CONECT      C18    3 C22  S19  N17
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C20  C25  H26 H26A
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C34  H30
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33 HN32
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    4 C30  C33  H34 H34A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    O27             62
HETNAM     O27 N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6
HETNAM   2 O27 ,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tet
HETNAM   3 O27 rahydro-1-benzothiophene-3-carboxamide
FORMUL      O27    C23 H28 F3 N5 O2 S1

RESIDUE   O28     50
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C9
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C14
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 N7   C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  S19  C22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  C26
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C18  C21  C27
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C20  C25  H26 H26A
CONECT      C27    3 C22  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27 HN29 HN2A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
END   
HET    O28             50
HETNAM     O28 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-
HETNAM   2 O28 1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-
HETNAM   3 O28 3-carboxamide
FORMUL      O28    C19 H21 F3 N4 O2 S1

RESIDUE   O29     64
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C4
CONECT      N3     3 C2   C30  HN3
CONECT      C4     3 C2   C5   C12
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   C10  H6   H6A
CONECT      C7     3 C5   C8   S11
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C6   C9   H10 H10A
CONECT      S11    2 C7   C12
CONECT      C12    3 C4   S11  N13
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  N17  H16 H16A
CONECT      N17    3 C16  N18  C24
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C20  C25
CONECT      C20    4 C19  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      C24    3 N17  C25  C27
CONECT      C25    3 C19  C24  C26
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C27    4 C24  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C26  C28  H29 H29A
CONECT      C30    4 N3   C31  H30 H30A
CONECT      C31    4 C30  N32  H31 H31A
CONECT      N32    3 C31  C33  C34
CONECT      C33    4 N32  H33 H33A H33B
CONECT      C34    4 N32  H34 H34A H34B
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    O29             64
HETNAM     O29 N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5
HETNAM   2 O29 ,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-t
HETNAM   3 O29 etrahydro-1-benzothiophene-3-carboxamide
FORMUL      O29    C23 H30 F3 N5 O2 S1

RESIDUE   O2C     34
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
xxCONECT     HOP3    1 O3P
END   
HET    O2C             34
HETNAM     O2C 3'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL      O2C    C9 H14 N3 O7 P1

RESIDUE   O2G     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P    HP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   CM1  CM2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CM1    4 N2   HM1 HM1A HM1B
CONECT      CM2    4 N2   HM2 HM2A HM2B
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HM1    1 CM1
CONECT     HM1A    1 CM1
CONECT     HM1B    1 CM1
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      OP3    2 P    HP3
xxCONECT      HP3    1 OP3
xxCONECT      HP1    1 OP1
END   
HET    O2G             43
HETNAM     O2G 2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOS
HETNAM   2 O2G INE
FORMUL      O2G    C12 H18 N5 O7 P1

RESIDUE   O2N     78
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C15  H3
CONECT      C4     3 C2   C19  H4
CONECT      C5     3 C10  C20  H5
CONECT      C6     3 C11  C17  H6
CONECT      C7     3 C12  C17  H7
CONECT      C8     3 C13  C18  H8
CONECT      C9     3 C14  C18  H9
CONECT      C10    3 C5   C21  H10
CONECT      C11    3 C6   C23  H11
CONECT      C12    3 C7   C23  H12
CONECT      C13    3 C8   C24  H13
CONECT      C14    3 C9   C24  H14
CONECT      C15    3 C3   C19  C27
CONECT      C16    3 C20  C22  C28
CONECT      C17    3 C6   C7   C35
CONECT      C18    3 C8   C9   C35
CONECT      C19    3 C4   C15  C32
CONECT      C20    3 C5   C16  C33
CONECT      C21    3 C10  C22  O41
CONECT      C22    3 C16  C21  O42
CONECT      C23    3 C11  C12  O43
CONECT      C24    3 C13  C14  O44
CONECT      C25    3 C26 H251 H252
CONECT      C26    3 C25  C34  H26
CONECT      C27    3 C15  N36  O39
CONECT      C28    3 C16  O38  O40
CONECT      C29    4 O41  O42 H291 H292
CONECT      C30    4 O43 H301 H302 H303
CONECT      C31    4 O44 H311 H312 H313
CONECT      C32    4 C19  N37 H321 H322
CONECT      C33    4 C20  N37 H331 H332
CONECT      C34    4 C26  N37 H341 H342
CONECT      C35    4 C17  C18  N36  H35
CONECT      N36    3 C27  C35  H36
CONECT      N37    3 C32  C33  C34
CONECT      O38    2 C28  H38
CONECT      O39    1 C27
CONECT      O40    1 C28
CONECT      O41    2 C21  C29
CONECT      O42    2 C22  C29
CONECT      O43    2 C23  C30
CONECT      O44    2 C24  C31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H35    1 C35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 N36
CONECT      H38    1 O38
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    O2N             78
HETNAM     O2N 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(p
HETNAM   2 O2N rop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxyl
HETNAM   3 O2N ic acid
FORMUL      O2N    C35 H34 N2 O7

RESIDUE   O2W     52
CONECT      CAA    4 OAQ  HAA HAAA HAAB
CONECT      NAB    3 CAW HNAB HNAA
CONECT      OAC    1 CAS
CONECT      OAD    1 CAT
CONECT      OAE    1 CAU
CONECT      OAF    1 CAV
CONECT      CAG    4 CAH  CAY  HAG HAGA
CONECT      CAH    4 CAG  CBC  HAH HAHA
CONECT      CAI    3 CAK  CAW  HAI
CONECT      CAJ    3 CAL  CAW  HAJ
CONECT      CAK    3 CAI  CAX  HAK
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    4 CAO  CAY  HAM HAMA
CONECT      CAN    4 OAR  CAS  HAN HANA
CONECT      CAO    4 CAM  CBC  HAO HAOA
CONECT      NAP    3 CAT  CBC HNAP
CONECT      OAQ    2 CAA  CAS
CONECT      OAR    2 CAN  CAT
CONECT      CAS    3 OAC  CAN  OAQ
CONECT      CAT    3 OAD  NAP  OAR
CONECT      CAU    3 OAE  CAZ  NBB
CONECT      CAV    3 OAF  CBA  NBB
CONECT      CAW    3 NAB  CAI  CAJ
CONECT      CAX    3 CAK  CAL  NBB
CONECT      CAY    4 CAG  CAM  CAZ  HAY
CONECT      CAZ    4 CAU  CAY  CBA  HAZ
CONECT      CBA    4 CAV  CAZ  CBC  HBA
CONECT      NBB    3 CAU  CAV  CAX
CONECT      CBC    4 CAH  CAO  NAP  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    O2W             52
HETNAM     O2W methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooc
HETNAM   2 O2W tahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetat
HETNAM   3 O2W e
FORMUL      O2W    C20 H23 N3 O6

RESIDUE   O30     61
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   C5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      C5     3 C2   N6   C9
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C14
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C5   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 N7   C15  H14 H14A
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    3 N17  S19  C22
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  C26
CONECT      C21    3 C20  C22  C23
CONECT      C22    3 C18  C21  C27
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C20  C25  H26 H26A
CONECT      C27    3 C22  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32 HN33 HN3A
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
END   
HET    O30             61
HETNAM     O30 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetr
HETNAM   2 O30 ahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro
HETNAM   3 O30 -1-benzothiophene-3-carboxamide
FORMUL      O30    C22 H28 F3 N5 O2 S1

RESIDUE   O33     99
CONECT      C30    3 C31  N5   H30
CONECT      C31    3 C30  C28  H31
CONECT      C28    3 C31  C27  C23
CONECT      C27    3 C28  C29  C26
CONECT      C29    3 C27  N5   H29
CONECT      C23    3 C28  C24  O6
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C21    4 C1   O6  H211 H212
CONECT      C1     3 C21  O5   N1
CONECT      N5     2 C30  C29
CONECT      O6     2 C23  C21
CONECT      O5     1 C1
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C20  C3   H2
CONECT      C20    4 C2   S2  H201 H202
CONECT      S2     2 C20  C22
CONECT      C22    4 S2  H221 H222 H223
CONECT      C3     3 C2   O3   N2
CONECT      O3     1 C3
CONECT      C6     3 O2   C5   N3
CONECT      N2     3 C3   C4   HN2
CONECT      O2     1 C6
CONECT      C5     4 C6   C4   O1   H5
CONECT      C8     3 C7   C9   C13
CONECT      C7     4 C8   C4   H71  H72
CONECT      C11    3 C10  C12  H11
CONECT      C4     4 N2   C5   C7   H4
CONECT      O1     2 C5   HO1
CONECT      C9     3 C8   C10  H9
CONECT      C13    3 C8   C12  H13
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C13  H12
CONECT      C17    3 O4   C16  N4
CONECT      N3     3 C6   C16  C14
CONECT      O4     1 C17
CONECT      C16    4 C17  N3   C15  H16
CONECT      C15    4 C16  C18  C19  S1
CONECT      C14    4 N3   S1  H141 H142
CONECT      C18    4 C15 H181 H182 H183
CONECT      C19    4 C15 H191 H192 H193
CONECT      S1     2 C15  C14
CONECT      N4     3 C17  C32  HN4
CONECT      O7     2 C36  HO7
CONECT      C32    4 N4   C33  C36  H32
CONECT      C33    3 C32  C37  C34
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C36    4 O7   C32  C35  H36
CONECT      C34    3 C33  C40  C35
CONECT      C40    3 C34  C39  H40
CONECT      C39    3 C38  C40  H39
CONECT      C35    4 C36  C34 H351 H352
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      H32    1 C32
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    O33             99
HETSYN     O33 KNI-10033
HETNAM     O33 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-
HETNAM   2 O33 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-
HETNAM   3 O33 S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimet
HETNAM   4 O33 hyl-1,3-thiazolidine-4-carboxamide
FORMUL      O33    C40 H45 N5 O7 S2

RESIDUE   O3N     78
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C26
CONECT      C10    3 C5   C8   C27
CONECT      C11    3 C6   C12  O40
CONECT      C12    3 C8   C11  O39
CONECT      C13    3 C14 H131 H132
CONECT      C14    3 C13  C28  H14
CONECT      C15    3 C7   N32  O36
CONECT      C16    3 C8   O34  O37
CONECT      C17    3 C29  O35  O38
CONECT      C18    4 C19  C20 H181 H182
CONECT      C19    4 C18  C21 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C19  C24 H211 H212
CONECT      C22    4 C20  C24 H221 H222
CONECT      C23    4 C25  O39 H231 H232
CONECT      C24    4 C21  C22  C30  H24
CONECT      C25    4 C23  C31  O40  H25
CONECT      C26    4 C9   N33 H261 H262
CONECT      C27    4 C10  N33 H271 H272
CONECT      C28    4 C14  N33 H281 H282
CONECT      C29    4 C17  C31 H291 H292
CONECT      C30    4 C24  N32 H301 H302
CONECT      C31    4 C25  C29 H311 H312
CONECT      N32    3 C15  C30  H32
CONECT      N33    3 C26  C27  C28
CONECT      O34    2 C16  H34
CONECT      O35    2 C17  H35
CONECT      O36    1 C15
CONECT      O37    1 C16
CONECT      O38    1 C17
CONECT      O39    2 C12  C23
CONECT      O40    2 C11  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 N32
CONECT      H34    1 O34
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H35    1 O35
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    O3N             78
HETNAM     O3N (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carba
HETNAM   2 O3N moyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1
HETNAM   3 O3N ,4-benzodioxine-5-carboxylic acid
FORMUL      O3N    C31 H38 N2 O7

RESIDUE   O40     58
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   N8
CONECT      N8     2 O7   C9
CONECT      C9     3 C5   N8   C14
CONECT      C10    3 C13  C42  H10
CONECT      O11    2 C2   C15
CONECT      C12    4 C3   C17  H12 H12A
CONECT      C13    3 C10  C16  H13
CONECT      C14    4 C9   F38  F39  F40
CONECT      C15    4 O11  C26  H15 H15A
CONECT      C16    3 C13  C18  C32
CONECT      C17    4 C12  C20  H17 H17A
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C42  H19
CONECT      C20    4 C17  H20 H20A H20B
CONECT      N21    3 C22  C23  C29
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    3 N21  N24  O33
CONECT      N24    3 C23  C42 HN24
CONECT      C26    4 C15  C29  H26 H26A
CONECT      C29    4 N21  C26  H29 H29A
CONECT      O30    1 C32
CONECT      C32    3 C16  O30  O34
CONECT      O33    1 C23
CONECT      O34    2 C32 HO34
CONECT      F38    1 C14
CONECT      F39    1 C14
CONECT      F40    1 C14
CONECT      C42    3 C10  C19  N24
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HO34    1 O34
END   
HET    O40             58
HETNAM     O40 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benziso
HETNAM   2 O40 xazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
FORMUL      O40    C23 H24 F3 N3 O5

RESIDUE   O47     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   F8   F9   F10
CONECT      F8     1 C7
CONECT      F9     1 C7
CONECT      F10    1 C7
CONECT      N11    2 C12  C16
CONECT      C12    3 C5   N11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  C17
CONECT      N15    2 C14  C16
CONECT      C16    3 N11  N15  C25
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    3 C3   N21  O22
CONECT      N21    3 C20  C23  C24
CONECT      O22    1 C20
CONECT      C23    4 N21  H23 H23A H23B
CONECT      C24    4 N21  H24 H24A H24B
CONECT      C25    3 C16  N26  H25
CONECT      N26    2 C25 HN26
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     HN26    1 N26
END   
HET    O47             45
HETNAM     O47 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dime
HETNAM   2 O47 thyl-5-(trifluoromethyl)benzamide
FORMUL      O47    C18 H19 F3 N4 O1

RESIDUE   O48     38
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 S1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   S1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    O48             38
HETSYN     O48 n-decyl sulfamate
HETNAM     O48 decyl sulfamate
FORMUL      O48    C10 H23 N1 O3 S1

RESIDUE   O4M     13
CONECT      MN     4 O4   O3   O2   O1
CONECT      O4     3 MN  HO41 HO42
CONECT      O3     3 MN  HO31 HO32
CONECT      O2     3 MN  HO21 HO22
CONECT      O1     3 MN  HO11 HO12
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    O4M             13
HETNAM     O4M MANGANESE TETRAHYDRATE ION
FORMUL      O4M    H8 Mn1 O4 2+

RESIDUE   O4N     73
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C8   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C10  C13  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C6   C18  H9
CONECT      C10    3 C7   C18  H10
CONECT      C11    3 C3   C14  C21
CONECT      C12    3 C15  C17  C22
CONECT      C13    3 C6   C7   C31
CONECT      C14    3 C4   C11  C26
CONECT      C15    3 C5   C12  C27
CONECT      C16    3 C8   C17  O37
CONECT      C17    3 C12  C16  O38
CONECT      C18    3 C9   C10  O39
CONECT      C19    3 C20 H191 H192
CONECT      C20    3 C19  C28  H20
CONECT      C21    3 C11  N32  O35
CONECT      C22    3 C12  O34  O36
CONECT      C23    4 O37  O38 H231 H232
CONECT      C24    4 C29 H241 H242 H243
CONECT      C25    4 O39 H251 H252 H253
CONECT      C26    4 C14  N33 H261 H262
CONECT      C27    4 C15  N33 H271 H272
CONECT      C28    4 C20  N33 H281 H282
CONECT      C29    4 C24  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C13  C30  N32  H31
CONECT      N32    3 C21  C31  H32
CONECT      N33    3 C26  C27  C28
CONECT      O34    2 C22  H34
CONECT      O35    1 C21
CONECT      O36    1 C22
CONECT      O37    2 C16  C23
CONECT      O38    2 C17  C23
CONECT      O39    2 C18  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 N32
CONECT      H34    1 O34
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    O4N             73
HETNAM     O4N 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL
HETNAM   2 O4N ]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CA
HETNAM   3 O4N RBOXYLIC ACID
FORMUL      O4N    C31 H34 N2 O6

RESIDUE   O58     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4  CL12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C8   N11
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   N10
CONECT      N10    2 N9   N11
CONECT      N11    2 N7   N10
CONECT     CL12    1 C3
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  N16  O17
CONECT      N16    3 C15  C18 HN16
CONECT      O17    1 C15
CONECT      C18    4 N16  C19  C28  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22 HN21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C35
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    4 C18  C29  H28 H28A
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C25  C36  H35 H35A
CONECT      C36    3 C35  O37  O38
CONECT      O37    2 C36 HO37
CONECT      O38    1 C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HO37    1 O37
END   
HET    O58             63
HETNAM     O58 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoy
HETNAM   2 O58 l}-L-phenylalanyl)amino]phenyl}acetic acid
FORMUL      O58    C27 H25 Cl1 N6 O4

RESIDUE   O59     38
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 S2   HN2 HN2A
CONECT      O2     1 S1
CONECT      S2     4 N2   O4   O5   O6
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   S1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 S2   C8
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     1 S2
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     1 S2
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 O4   C7   H8   H8A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    O59             38
HETSYN     O59 1,8-Octanediol disulfamate
HETNAM     O59 octane-1,8-diyl disulfamate
FORMUL      O59    C8 H20 N2 O6 S2

RESIDUE   O5U     71
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C10  C12  C13
CONECT      C8     3 C3   C9   C16
CONECT      C9     3 C4   C8   C18
CONECT      C10    3 C5   C7   C21
CONECT      C11    3 C6   C12  O37
CONECT      C12    3 C7   C11  O36
CONECT      C13    3 C7   O31  O33
CONECT      C14    3 C22  N29  O34
CONECT      C15    3 C23  O32  O35
CONECT      C16    4 C8   C19 H161 H162
CONECT      C17    4 C20  O36 H171 H172
CONECT      C18    4 C9   C19  C21  H18
CONECT      C19    4 C16  C18  N29  H19
CONECT      C20    4 C17  C24  O37  H20
CONECT      C21    4 C10  C18 H211 H212
CONECT      C22    4 C14  C25 H221 H222
CONECT      C23    4 C15  C24 H231 H232
CONECT      C24    4 C20  C23 H241 H242
CONECT      C25    4 C22  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  N30 H281 H282
CONECT      N29    3 C14  C19  H29
CONECT      N30    3 C28 H301 H302
CONECT      O31    2 C13  H31
CONECT      O32    2 C15  H32
CONECT      O33    1 C13
CONECT      O34    1 C14
CONECT      O35    1 C15
CONECT      O36    2 C12  C17
CONECT      O37    2 C11  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H31    1 O31
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H29    1 N29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 O32
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    O5U             71
HETNAM     O5U (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-
HETNAM   2 O5U 1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dih
HETNAM   3 O5U ydro-1,4-benzodioxine-5-carboxylic acid
FORMUL      O5U    C28 H34 N2 O7

RESIDUE   O60     44
CONECT      C1     4 C2   O3   H1   H1A
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     3 S2   HN2 HN2A
CONECT      O2     1 S1
CONECT      S2     4 N2   O4   O5   O6
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   S1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 S2   C10
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     1 S2
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     1 S2
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 O4   C9   H10 H10A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    O60             44
HETSYN     O60 1,10-decanediol disulfamate
HETNAM     O60 decane-1,10-diyl disulfamate
FORMUL      O60    C10 H24 N2 O6 S2

RESIDUE   O61     63
CONECT      C20    3 C21  O22  N19
CONECT      C21    3 C20  C23  C25
CONECT      O22    1 C20
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C27  H24
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  C27  S31
CONECT      C27    3 C24  C26  N28
CONECT      N28    3 C27  C29 HN28
CONECT      C29    3 N28  C30  O32
CONECT      C30    4 C29  S31  H30 H30A
CONECT      S31    2 C26  C30
CONECT      O32    1 C29
CONECT      N19    3 C20  C17 HN19
CONECT      C17    4 N19  C16  C18  H17
CONECT      C16    3 C17  O39  N15
CONECT      O39    1 C16
CONECT      C18    4 C17  C33  H18 H18A
CONECT      C33    3 C18  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C38    3 C33  C37  H38
CONECT      C35    3 C34  C36  H35
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C35  C37  H36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   N8
CONECT      CL7    1 C3
CONECT      N8     3 C6   C9   N12
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C9   N11
CONECT      N11    2 N10  N12
CONECT      N12    2 N8   N11
CONECT      C13    4 C5   C14  H13 H13A
CONECT      C14    4 C13  N15  H14 H14A
CONECT      N15    3 C16  C14 HN15
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HN28    1 N28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HN19    1 N19
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN15    1 N15
END   
HET    O61             63
HETNAM     O61 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethy
HETNAM   2 O61 l}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2
HETNAM   3 O61 H-1,4-benzothiazine-7-carboxamide
FORMUL      O61    C27 H24 Cl1 N7 O3 S1

RESIDUE   O62     60
CONECT      C2     3 C3   C6   O1
CONECT      C3     3 C2   C4   C37
CONECT      C4     3 C3   N5   C9
CONECT      C6     4 C2   C7   C8   H6
CONECT      C10    3 C11  C9  CL15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9  CL16
CONECT      C22    3 C19  C21  C23
CONECT      C24    3 C25  C27  C23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C27    3 C24  C28  C32
CONECT      C34    3 C20  O35  O36
CONECT      C37    4 C3   O33  H37 H37A
CONECT      O1     2 C2   N5
CONECT      N5     2 C4   O1
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     3 C4   C10  C14
CONECT     CL15    1 C10
CONECT     CL16    1 C14
CONECT      C17    3 C18  C20  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C22  C18  H19
CONECT      C20    3 C34  C17  C21
CONECT      C21    3 C22  C26  C20
CONECT      C23    3 C22  C24  H23
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  O33
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      O33    2 C37  C30
CONECT      O35    1 C34
CONECT      O36    2 C34 HO36
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HO36    1 O36
END   
HET    O62             60
HETNAM     O62 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 O62 -4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
FORMUL      O62    C30 H23 Cl2 N1 O4

RESIDUE   O64     30
CONECT      C1     3 C2   C6   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   CL7
CONECT      CL7    1 C6
CONECT      C8     3 C5   N9   O10
CONECT      N9     3 C8   C11  HN9
CONECT      O10    1 C8
CONECT      C11    4 N9   C12  C14  H11
CONECT      C12    3 C11  O13  H12
CONECT      O13    1 C12
CONECT      C14    4 C11  C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C1   F17  F18  F19
CONECT      F17    1 C16
CONECT      F18    1 C16
CONECT      F19    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    O64             30
HETNAM     O64 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)ben
HETNAM   2 O64 zamide
FORMUL      O64    C12 H11 Cl1 F3 N1 O2

RESIDUE   O73     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   O8   O9
CONECT      O8     1 N7
CONECT      O9     1 N7
CONECT      O10    2 C3   C11
CONECT      C11    4 O10  C12  H11 H11A
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C12  N14  C21
CONECT      N14    3 C13  C15  C22
CONECT      C15    3 N14  C16  C17
CONECT      C16    3 C12  C15  C20
CONECT      C17    3 C15  C18  O23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  N25
CONECT      C20    3 C16  C19  O24
CONECT      C21    4 C13  H21 H21A H21B
CONECT      C22    4 N14  H22 H22A H22B
CONECT      O23    1 C17
CONECT      O24    1 C20
CONECT      N25    3 C19  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  N30  H29 H29A
CONECT      N30    3 C29 HN30 HN3A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    O73             54
HETNAM     O73 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy
HETNAM   2 O73 )methyl]-1H-indole-4,7-dione
FORMUL      O73    C21 H24 N4 O5

RESIDUE   O74     39
CONECT      CL     1 CAB
CONECT      CAB    3 CL   CAC  CAE
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAG    3 CAD  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAB  CAF  NAJ
CONECT      NAJ    3 CAE  C6   H14
CONECT      C6     3 NAJ  N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   CAI  C4
CONECT      CAI    3 C5   CAH  HAI
CONECT      CAH    3 CAI  CAK  HAH
CONECT      CAK    3 CAH  CAO  HAK
CONECT      CAO    3 CAK  C4   HAO
CONECT      C4     3 C5   CAO  N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   CAS
CONECT      CAS    3 C2   CAT  CAV
CONECT      CAT    3 CAS  CAW  HAT
CONECT      CAW    3 CAT  CAY HAW1
CONECT      CAY    3 CAW  CAX  HAY
CONECT      CAX    3 CAY  CAV  HAX
CONECT      CAV    3 CAS  CAX  OAU
CONECT      OAU    1 CAV
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT     HAW1    1 CAW
CONECT      HAY    1 CAY
CONECT      HAX    1 CAX
CONECT      H3     1 N3
CONECT      H14    1 NAJ
END   
HET    O74             39
HETNAM     O74 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohex
HETNAM   2 O74 a-2,4-dien-1-one
FORMUL      O74    C20 H14 Cl1 N3 O1

RESIDUE   O75     64
CONECT      C1     3 N2   C6   C12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   C7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     2 C3   N8
CONECT      N8     1 C7
CONECT      C9     4 C5   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 C1   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C16  F19  F20  F21
CONECT      F19    1 C18
CONECT      F20    1 C18
CONECT      F21    1 C18
CONECT      C22    3 C14  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C32
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    4 N24  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  C35  C36
CONECT      C35    4 N34  H35 H35A H35B
CONECT      C36    4 N34  H36 H36A H36B
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    O75             64
HETNAM     O75 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimet
HETNAM   2 O75 hylamino)ethyl]-5-(trifluoromethyl)benzamide
FORMUL      O75    C27 H28 F3 N5 O1

RESIDUE   O7E     43
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   C8
CONECT      C8     4 O72  C9   H13  H14
CONECT      C9     4 C8   H15  H16  H17
CONECT      H1     1 O1P
CONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 N3
CONECT      H12    1 C5
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
END   
HET    O7E             43
HETNAM     O7E 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
FORMUL      O7E    C12 H17 N2 O11 P1

RESIDUE   O7M     40
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1
CONECT      O2P    2 P    H2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N1   H10
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H11
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   C8
CONECT      C8     4 O72  H15  H16  H17
CONECT      H1     1 O1P
CONECT      H2     1 O2P
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 N3
CONECT      H12    1 C5
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 C8
END   
HET    O7M             40
HETNAM     O7M 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)
FORMUL      O7M    C11 H15 N2 O11 P1

RESIDUE   O7U     15
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   P4   HN3
CONECT      N4     3 P4   HN4 HN4A
CONECT      O4     1 P4
CONECT      P4     4 N3   N4   O4   C5
CONECT      C5     3 P4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    O7U             15
HETNAM     O7U (2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-on
HETNAM   2 O7U e 2-oxide
FORMUL      O7U    C3 H6 N3 O2 P1

RESIDUE   O8A     40
CONECT      C1     3 N1   C2   C6
CONECT      F1     1 C8
CONECT      N1     2 C1   C7
CONECT      O1     2 C5   C8
CONECT      S1     2 C10  C11
CONECT      C2     3 C1   N2   C3
CONECT      F2     1 C8
CONECT      N2     3 C2   C7   C10
CONECT      O2     1 C14
CONECT      C3     3 C2   C4   H3
CONECT      F3     1 C8
CONECT      N3     3 C14  C15  HN3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   C9
CONECT      C8     4 F1   O1   F2   F3
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    3 S1   N2   C13
CONECT      C11    3 S1   C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  H13
CONECT      C14    3 O2   N3   C11
CONECT      C15    4 N3   C16  C17  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C15  C16  H17 H17A
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    O8A             40
HETNAM     O8A N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzi
HETNAM   2 O8A midazol-1-yl]thiophene-2-carboxamide
FORMUL      O8A    C17 H14 F3 N3 O2 S1

RESIDUE   O8B     48
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C10    3 C11  C01  C09
CONECT      C01    3 C10  C03  H01
CONECT      C03    3 C01  C05  H03
CONECT      C05    3 C03  C07  H05
CONECT      C07    3 C05  C09  H07
CONECT      C09    3 C10  C07  O15
CONECT      O15    2 C09  C16
CONECT      C16    4 O15  C19  H16 H16A
CONECT      C19    3 C16  O22  N20
CONECT      O22    1 C19
CONECT      N20    3 C19  C23 HN20
CONECT      C23    3 N20  C24  C28
CONECT      C24    3 C23  C31  H24
CONECT      C28    3 C23  C26  H28
CONECT      C26    3 C28  C30  H26
CONECT      C30    3 C26  N34  C31
CONECT      N34    2 C30  N33
CONECT      C31    3 C24  C30  N32
CONECT      N32    2 C31  N33
CONECT      N33    3 N34  N32  C35
CONECT      C35    3 N33  C36  C43
CONECT      C36    3 C35  C38  H36
CONECT      C38    3 C36  C40  H38
CONECT      C40    3 C38  C45  C41
CONECT      C45    4 C40  H45 H45A H45B
CONECT      C41    3 C40  C43  H41
CONECT      C43    3 C35  C41  H43
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H41    1 C41
CONECT      H43    1 C43
END   
HET    O8B             48
HETNAM     O8B 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriaz
HETNAM   2 O8B ol-5-yl]acetamide
FORMUL      O8B    C22 H20 N4 O2

RESIDUE   O8G     36
CONECT      C1     4 C4   C14  H1   H1A
CONECT      C4     4 C1   N7   H4   H4A
CONECT      N7     3 C4   C8   C16
CONECT      C8     4 N7   C11  H8   H8A
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    4 C1   C11  C22  H14
CONECT      C16    3 N7   O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  N34  H18 H18A
CONECT      N21    2 C22  C25
CONECT      C22    3 C14  N21  O23
CONECT      O23    2 C22  N24
CONECT      N24    2 O23  C25
CONECT      C25    3 N21  N24  C26
CONECT      C26    3 C25  C27  S33
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C31  H29
CONECT      C31    3 C29  S33  H31
CONECT      S33    2 C26  C31
CONECT      N34    2 C18  N36
CONECT      N36    2 N34  N37
CONECT      N37    1 N36
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H31    1 C31
END   
HET    O8G             36
HETSYN     O8G 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-pi
HETSYN   2 O8G peridin-1-yl]-ethanone
HETNAM     O8G 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl
HETNAM   2 O8G )piperidine
FORMUL      O8G    C13 H14 N6 O2 S1

RESIDUE   O8H     58
CONECT      C07    3 C05  C09  H07
CONECT      C05    3 C07  C04  H05
CONECT      C04    3 C05  I01  C02
CONECT      I01    1 C04
CONECT      C02    3 C04  C10  H02
CONECT      C10    3 C02  C09  H10
CONECT      C09    3 C07  C10  S12
CONECT      S12    4 C09  O13  O16  N14
CONECT      O13    1 S12
CONECT      O16    1 S12
CONECT      N14    3 S12  C17 HN14
CONECT      C17    4 N14  C20  H17 H17A
CONECT      C20    3 C17  C24  N21
CONECT      C24    3 C20  N23  H24
CONECT      N21    2 C20  N22
CONECT      N22    2 N21  N23
CONECT      N23    3 C24  N22  C26
CONECT      C26    4 N23  C29  H26 H26A
CONECT      C29    3 C26  O31  N30
CONECT      O31    1 C29
CONECT      N30    3 C29  C43  C32
CONECT      C43    4 N30  C40  H43 H43A
CONECT      C40    4 C43  C38  H40 H40A
CONECT      C32    4 N30  C35  H32 H32A
CONECT      C35    4 C32  C38  H35 H35A
CONECT      C38    4 C40  C35  C46  H38
CONECT      C46    3 C38  N50  O47
CONECT      N50    2 C46  C49
CONECT      O47    2 C46  N48
CONECT      N48    2 O47  C49
CONECT      C49    3 N50  N48  C51
CONECT      C51    3 C49  C52  S58
CONECT      C52    3 C51  C54  H52
CONECT      C54    3 C52  C56  H54
CONECT      C56    3 C54  S58  H56
CONECT      S58    2 C51  C56
CONECT      H07    1 C07
CONECT      H05    1 C05
CONECT      H02    1 C02
CONECT      H10    1 C10
CONECT     HN14    1 N14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H38    1 C38
CONECT      H52    1 C52
CONECT      H54    1 C54
CONECT      H56    1 C56
END   
HET    O8H             58
HETNAM     O8H 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiaz
HETNAM   2 O8H ol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)met
HETNAM   3 O8H hyl]benzenesulfonamide
FORMUL      O8H    C22 H22 I1 N7 O4 S2

RESIDUE   O8K     48
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   O7   C8   H6
CONECT      O7     2 C6   HO7
CONECT      C8     4 C6   O9   C11  H8
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C2   C19  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    O8K             48
HETNAM     O8K (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclot
HETNAM   2 O8K etradeca-4,9-dien-1-one
FORMUL      O8K    C17 H28 O3

RESIDUE   O8M     46
CONECT      O2     1 C4
CONECT      C4     3 O2   C5   N1
CONECT      C5     4 C4   N2   H5   H5A
CONECT      N2     3 C5   C6   C5'
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      C5'    4 N2   C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N5   C2'  H1'
CONECT      N5     3 C1'  C11  C7
CONECT      C11    3 N5   N4   C12
CONECT      N4     2 C11  C10
CONECT      C10    3 N4   N3   H10
CONECT      N3     2 C10  C9
CONECT      C9     3 N3   N7   C12
CONECT      N7     3 C9   HN7 HN7A
CONECT      C12    3 C11  C9   N6
CONECT      N6     2 C12  C7
CONECT      C7     3 N5   N6   C8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      N1     3 C4   HN1 HN1A
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    O8M             46
HETSYN     O8M 5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methylad
HETSYN   2 O8M enosine
HETNAM     O8M 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3
HETNAM   2 O8M ,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]a
HETNAM   3 O8M cetamide
FORMUL      O8M    C14 H21 N7 O4

RESIDUE   O90     53
CONECT      C1     3 C2   C8   C47
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C5  CL46
CONECT      C5     3 C4   C6   S10
CONECT      C6     3 C5   C8   H6
CONECT      C8     3 C1   C6   H8
CONECT      S10    2 C5   C11
CONECT      C11    4 S10  C14  H11 H11A
CONECT      C14    4 C11  C17  H14 H14A
CONECT      C17    4 C14  O20  H17 H17A
CONECT      O20    2 C17  C21
CONECT      C21    3 O20  C22  C27
CONECT      C22    3 C21  C23  C36
CONECT      C23    3 C22  C24  O31
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C27  H25
CONECT      C27    3 C21  C25  H27
CONECT      C29    3 C24  N30  C32
CONECT      N30    2 C29  O31
CONECT      O31    2 C23  N30
CONECT      C32    4 C29  F33  F34  F35
CONECT      F33    1 C32
CONECT      F34    1 C32
CONECT      F35    1 C32
CONECT      C36    4 C22  C39  H36 H36A
CONECT      C39    4 C36  C42  H39 H39A
CONECT      C42    4 C39  H42 H42A H42B
CONECT     CL46    1 C4
CONECT      C47    4 C1   C50  H47 H47A
CONECT      C50    3 C47  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50 HO52
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     HO52    1 O52
END   
HET    O90             53
HETNAM     O90 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benz
HETNAM   2 O90 isoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
FORMUL      O90    C22 H21 Cl1 F3 N1 O4 S1

RESIDUE   O92     44
CONECT      C12    4 N3  H121 H122 H123
CONECT      N3     3 C12  C6   H3
CONECT      C6     3 N3   O1   C4
CONECT      O1     1 C6
CONECT      C4     3 C6   N2   C3
CONECT      N2     2 C4   C1
CONECT      C3     3 C4   N4   N1
CONECT      N4     3 C3  H41N H42N
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   H2
CONECT      C1     3 N2   C2   C5
CONECT      C5     3 C1   C11  C7
CONECT      C11    3 C5   C10  H11
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL1  C10
CONECT      CL1    1 C9
CONECT      C10    3 C11  C9   S1
CONECT      S1     4 C10  O2   O3   N5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      N5     3 S1   C14  H5
CONECT      C14    3 N5   C17  C13
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C15  H18
CONECT      C15    3 C18  C16  H15
CONECT      C16    3 C15  F2   C13
CONECT      F2     1 C16
CONECT      C13    3 C14  C16  F1
CONECT      F1     1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 N3
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H5     1 N5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H15    1 C15
END   
HET    O92             44
HETNAM     O92 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PH
HETNAM   2 O92 ENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE
FORMUL      O92    C18 H14 Cl1 F2 N5 O3 S1

RESIDUE   O96     47
CONECT      N1     3 C4   HN1 HN1A
CONECT      C4     3 N1   C5   O47
CONECT      C5     3 C4   C6   O46
CONECT      C6     4 C5   N8   C39  H6
CONECT      N8     3 C6   C10  HN8
CONECT      C10    3 N8   C11  O38
CONECT      C11    3 C10  C12  C18
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C17  O24
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C11  C17 CL19
CONECT     CL19    1 C18
CONECT      C20    4 C17  F21  F22  F23
CONECT      F21    1 C20
CONECT      F22    1 C20
CONECT      F23    1 C20
CONECT      O24    2 C16  C25
CONECT      C25    4 O24  C28  H25 H25A
CONECT      C28    3 C25  N29  C36
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C32  C36  H34
CONECT      C36    3 C28  C34  H36
CONECT      O38    1 C10
CONECT      C39    4 C6   C42  H39 H39A
CONECT      C42    4 C39  H42 H42A H42B
CONECT      O46    1 C5
CONECT      O47    1 C4
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
END   
HET    O96             47
HETNAM     O96 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(py
HETNAM   2 O96 ridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
FORMUL      O96    C19 H17 Cl1 F3 N3 O4

RESIDUE   OA1     22
CONECT      BR1    1 C7
CONECT      C7     3 BR1  C3   C11
CONECT      C3     3 C7   C1   H3
CONECT      C11    3 C7   C8   H11
CONECT      C8     3 C11  C4   H8
CONECT      C4     3 C8   C1   H4
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C1   O6   C5
CONECT      O6     1 C2
CONECT      C5     3 C2   O10  C9
CONECT      O10    2 C5   C14
CONECT      C14    3 O10  N15  N13
CONECT      N15    3 C14 H151 H152
CONECT      N13    2 C14  C9
CONECT      C9     3 C5   N13  H9
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    OA1             22
HETNAM     OA1 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
FORMUL      OA1    C10 H7 Br1 N2 O2

RESIDUE   OA2     40
CONECT      O2     1 C1
CONECT      C1     3 O2   C3   N13
CONECT      C3     3 C1   O4   C5
CONECT      O4     2 C3   C6
CONECT      C6     3 O4   N8   N7
CONECT      N8     3 C6  H81N H82N
CONECT      N7     2 C6   C5
CONECT      C5     3 C3   N7   H5
CONECT      N13    3 C1   C10  C16
CONECT      C10    4 N13  C9  H101 H102
CONECT      C9     3 C10  C11  C12
CONECT      C11    3 C9   C14  H11
CONECT      C14    3 C11  C17  H14
CONECT      C17    3 C14  C15  H17
CONECT      C15    3 C17  C12  H15
CONECT      C12    3 C9   C15  H12
CONECT      C16    4 N13  C18 H161 H162
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C23  H21
CONECT      C23    3 C21  C22  H23
CONECT      C22    3 C23  C20  H22
CONECT      C20    3 C18  C22  H20
CONECT      H5     1 C5
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    OA2             40
HETNAM     OA2 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
FORMUL      OA2    C18 H17 N3 O2

RESIDUE   OA3     27
CONECT      O8     1 C3
CONECT      C3     3 O8   C7   C1
CONECT      C7     4 C3   C11 H71C H72C
CONECT      C11    4 C7   C38  C40  C5
CONECT      C38    4 C11 H381 H382 H383
CONECT      C40    4 C11 H401 H402 H403
CONECT      C5     4 C11  C2  H51C H52C
CONECT      C2     3 C5   N6   C1
CONECT      N6     2 C2   C12
CONECT      C12    3 N6   N9   H12
CONECT      N9     2 C12  C4
CONECT      C4     3 N9   C1   N10
CONECT      C1     3 C3   C2   C4
CONECT      N10    3 C4  H101 H102
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H12    1 C12
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    OA3             27
HETNAM     OA3 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
FORMUL      OA3    C10 H13 N3 O1

RESIDUE   OA4     33
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  H71N H72N
CONECT      C8     3 C1   C9   H8
CONECT      C9     3 C8   C12  H9
CONECT      C12    3 C9   C13  CAP
CONECT      C13    3 C2   C12  C10
CONECT      N14    3 C5  H141 H142
CONECT      C26    3 C27  C25  H26
CONECT      C27    3 C26  C22  H27
CONECT      C10    4 C13 H101 H102 H103
CONECT      C22    3 C27  C23  H22
CONECT      C23    3 C22  CAP  H23
CONECT      CAP    3 C12  C23  C25
CONECT      C25    3 C26  CAP  H25
CONECT      H8     1 C8
CONECT     H71N    1 N7
CONECT     H72N    1 N7
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    OA4             33
HETNAM     OA4 5-methyl-6-phenylquinazoline-2,4-diamine
FORMUL      OA4    C15 H14 N4

RESIDUE   OA5     31
CONECT      N10    3 C6  H101 H102
CONECT      C6     3 N10  N8   N3
CONECT      N8     2 C6   C5
CONECT      C5     3 N8   N9   N2
CONECT      N9     3 C5  H91N H92N
CONECT      N2     2 C5   C1
CONECT      N3     2 C6   C1
CONECT      C1     3 N2   N3   O4
CONECT      O4     2 C1   C7
CONECT      C7     4 O4   C11 H71C H72C
CONECT      C11    4 C7   O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C15  C14
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C16  H18
CONECT      C16    3 C18  C14  H16
CONECT      C14    3 C13  C16  H14
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H91N    1 N9
CONECT     H92N    1 N9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H16    1 C16
END   
HET    OA5             31
HETNAM     OA5 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
FORMUL      OA5    C11 H13 N5 O2

RESIDUE   OAA     12
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O4     1 C4
CONECT      O5     2 C4   HO5
CONECT      O3     1 C3
CONECT      C1     3 O1   O2   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 O3   C2   C4
CONECT      C4     3 O4   O5   C3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    OAA             12
HETNAM     OAA OXALOACETATE ION
FORMUL      OAA    C4 H3 O5 1-

RESIDUE   OAC     25
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB1  CB2  HA
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  OH
CONECT      OH     2 CD2  HH
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    OAC             25
HETNAM     OAC TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE
FORMUL      OAC    C10 H12 O3

RESIDUE   OAD     64
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H'4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H'3
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H'2
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H'1
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O5D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O2D    2 C2D  C6D
CONECT      O5D    2 PB   C5D
CONECT      C5D    4 O5D  C4D H5R1 H5R2
CONECT      C4D    4 C5D  O4D  C3D HR'4
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D HR'3
CONECT      O3D    2 C3D HOR3
CONECT      C2D    4 O2D  C3D  C1D HR'2
CONECT      C1D    4 O4D  C2D  O1D HR'1
CONECT      O1D    2 C1D HOR1
CONECT      C6D    3 O2D  O6D  C7D
CONECT      O6D    1 C6D
CONECT      C7D    4 C6D H7R1 H7R2 H7R3
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H'4    1 C4'
CONECT      H'3    1 C3'
CONECT     HO'3    1 O3'
CONECT      H'2    1 C2'
CONECT     HO'2    1 O2'
CONECT      H'1    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
xxCONECT     HOB2    1 O2B
CONECT     H5R1    1 C5D
CONECT     H5R2    1 C5D
CONECT     HR'4    1 C4D
CONECT     HR'3    1 C3D
CONECT     HOR3    1 O3D
CONECT     HR'2    1 C2D
CONECT     HR'1    1 C1D
CONECT     HOR1    1 O1D
CONECT     H7R1    1 C7D
CONECT     H7R2    1 C7D
CONECT     H7R3    1 C7D
END   
HET    OAD             64
HETNAM     OAD 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
FORMUL      OAD    C17 H25 N5 O15 P2

RESIDUE   OAE     46
CONECT      O      2 C15  HO
CONECT      C1     4 C6   H1   H1A  H1B
CONECT      N1     3 C3   C14  HN1
CONECT      O1     2 C2   HO1
CONECT      S1     2 C6   C13
CONECT      C2     3 O1   O2   C12
CONECT      N2     3 C4   HN2 HN2A
CONECT      O2     1 C2
CONECT      C3     3 N1   O3   C4
CONECT      N3     3 C12  C13  HN3
CONECT      O3     1 C3
CONECT      C4     4 N2   C3   C5   H4
CONECT      O4     1 C15
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   S1   C12  C16
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C2   N3   C6   H12
CONECT      C13    4 S1   N3   C14  H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 O    O4   C14
CONECT      C16    4 C6   H16 H16A H16B
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    OAE             46
HETNAM     OAE (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car
HETNAM   2 OAE boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic
HETNAM   3 OAE  acid
FORMUL      OAE    C16 H21 N3 O5 S1

RESIDUE   OAF     16
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   O4   O3   C3
CONECT      O4     2 C2   HO4
CONECT      O3     2 C2   HO3
CONECT      C3     4 C2   F1   F2   C4
CONECT      F1     1 C3
CONECT      F2     1 C3
CONECT      C4     3 C3   O5   O6
CONECT      O5     2 C4   HO5
CONECT      O6     1 C4
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    OAF             16
HETNAM     OAF 2,2-difluoro-3,3-dihydroxybutanedioic acid
FORMUL      OAF    C4 H4 F2 O6

RESIDUE   OAG     34
CONECT      C1     4 N1   C10  H1   H1A
CONECT      N1     3 C1   C1'  HN1
CONECT      CL2    1 C11
CONECT      CL5    1 C5'
CONECT      C9     3 C10  C4A  H9
CONECT      C1'    3 N1   C11  C6'
CONECT      N1'    2 C2'  C8A
CONECT      C10    3 C1   C9   C7'
CONECT      C11    3 CL2  C1'  C3'
CONECT      C12    3 C3'  C5'  H12
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      C3'    3 C11  C12  H3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C4A
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C4A    3 C9   C4'  C8A
CONECT      C5'    3 CL5  C12  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C10  N8'  H7'
CONECT      N8'    2 C7'  C8A
CONECT      C8A    3 N1'  C4A  N8'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT      H3'    1 C3'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
END   
HET    OAG             34
HETNAM     OAG 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrim
HETNAM   2 OAG idine-2,4-diamine
FORMUL      OAG    C14 H12 Cl2 N6

RESIDUE   OAH     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    OAH             36
HETNAM     OAH 9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)-
HETNAM   2 OAH 9H-purin-6-amine
FORMUL      OAH    C10 H14 N5 O6 P1

RESIDUE   OAI     26
CONECT      C1     3 C2   C6   N11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C9
CONECT      C9     3 C6   C10  H9
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C1   C10  H11
CONECT      N12    3 C3   C13  H12
CONECT      C13    3 N12  C14  O17
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      O17    1 C13
CONECT      C18    3 C4   O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H12    1 N12
CONECT      H16    1 O16
CONECT      H20    1 O20
END   
HET    OAI             26
HETNAM     OAI 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
FORMUL      OAI    C11 H8 N2 O5

RESIDUE   OAK     37
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C9   C13  C7
CONECT      C7     3 C8   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   HN1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    OAK             37
HETNAM     OAK N-(phenylcarbonyl)-beta-D-glucopyranosylamine
FORMUL      OAK    C13 H17 N1 O6

RESIDUE   OAL     32
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C4   C8   O2
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C3   C9   O6
CONECT      C11    3 C8   C12  O3
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C9   C13 HC14
CONECT      C15    4 C12  C16 H151 H152
CONECT      C16    3 C15  O5   O4
CONECT      O1     2 C5   HO1
CONECT      O2     1 C7
CONECT      O3     2 C11  HO3
CONECT      O5     1 C16
CONECT      O4     2 C16  HO4
CONECT      O6     1 C10
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    OAL             32
HETSYN     OAL OXIDIZED ACETYL DITHRANOL
HETNAM     OAL (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-
HETNAM   2 OAL ACETIC ACID
FORMUL      OAL    C16 H10 O6

RESIDUE   OAM     39
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    3 CAA  NAC  NAM
CONECT      NAC    2 CAB  NAD
CONECT      NAD    2 NAC  CAE
CONECT      CAE    3 NAD  CAF  NAM
CONECT      CAF    3 CAE  CAG  CAK
CONECT      CAG    3 CAF  NAH  HAG
CONECT      NAH    2 CAG  NAI
CONECT      NAI    3 NAH  CAJ  CAK
CONECT      CAJ    4 NAI  HAJ HAJA HAJB
CONECT      CAK    3 CAF  NAI  NAL
CONECT      NAL    3 CAK HNAL HNAA
CONECT      NAM    3 CAB  CAE  CAN
CONECT      CAN    4 NAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  NAQ  HAP HAPA
CONECT      NAQ    3 CAP  CAR  CAU
CONECT      CAR    3 NAQ  CAS  HAR
CONECT      CAS    3 CAR  NAT  HAS
CONECT      NAT    2 CAS  CAU
CONECT      CAU    3 NAQ  NAT  HAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HAJB    1 CAJ
CONECT     HNAL    1 NAL
CONECT     HNAA    1 NAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
END   
HET    OAM             39
HETNAM     OAM 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-tri
HETNAM   2 OAM azol-3-yl}-1-methyl-1H-pyrazol-5-amine
FORMUL      OAM    C13 H18 N8

RESIDUE   OAN     44
CONECT      CAH    4 CAG HAH1 HAH2 HAH3
CONECT      CAG    3 CAH  OAN  NAI
CONECT      OAN    1 CAG
CONECT      NAI    3 CAG  CAB  HAI
CONECT      CAB    4 NAI  CAC  CAA  HAB
CONECT      CAC    4 CAB  OAJ  CAD  HAC
CONECT      OAJ    2 CAC  HAJ
CONECT      CAD    4 CAC  OAK  CAE  HAD
CONECT      OAK    2 CAD  HAK
CONECT      CAE    4 CAD  CAF  OAL  HAE
CONECT      CAF    4 CAE  OAM HAF1 HAF2
CONECT      OAM    2 CAF  HAM
CONECT      OAL    2 CAE  CAA
CONECT      CAA    3 CAB  OAL  NAY
CONECT      NAY    2 CAA  OAQ
CONECT      OAQ    2 NAY  CAP
CONECT      CAP    3 OAQ  OAR  NAO
CONECT      OAR    1 CAP
CONECT      NAO    3 CAP  CAS  HAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAI    1 NAI
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAJ    1 OAJ
CONECT      HAD    1 CAD
CONECT      HAK    1 OAK
CONECT      HAE    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAM    1 OAM
CONECT      HAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    OAN             44
HETSYN     OAN PUGNAc
HETNAM     OAN O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-P
HETNAM   2 OAN HENYLCARBAMATE
FORMUL      OAN    C15 H19 N3 O7

RESIDUE   OAP     73
CONECT      C1     4 C2   S11  H11 H12A
CONECT      C2     4 C1   C3   N21  H2
CONECT      C3     4 C2   C31  H31  H32
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  O31  O32
CONECT      O31    1 C32
CONECT      O32    2 C32  HO3
CONECT      S11    2 C1   C11
CONECT      C11    3 S11  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C14  C18 H171 H172
CONECT      C18    3 C17  C19  C43
CONECT      C19    3 C18  C40  H19
CONECT      C40    3 C19  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C18  C42  H43
CONECT      N21    3 C2   C21  HN2
CONECT      C21    3 N21  O21  C22
CONECT      O21    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C50  C54
CONECT      C50    3 C28  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C28  C53  H54
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      HO3    1 O32
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      HN2    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    OAP             73
HETNAM     OAP 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)
HETNAM   2 OAP PHENYLTHIO]PENTANOIC ACID
FORMUL      OAP    C31 H37 N1 O3 S1

RESIDUE   OAR     27
CONECT      O      2 C    HO
CONECT      N1     3 CA   H    H2
CONECT      NE     3 CD   CZ   HE
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    2 CZ   HH2
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 NE   CG   HD2  HD3
CONECT      CZ     3 NE   NH1  NH2
CONECT      C      4 O    CA   HC1  HC2
CONECT      HO     1 O
CONECT      H      1 N1
CONECT      H2     1 N1
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT      HH2    1 NH2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    OAR             27
HETNAM     OAR N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
FORMUL      OAR    C6 H16 N4 O1

RESIDUE   OAS     19
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   C1A
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C2A    4 C1A HC21 HC22 HC23
CONECT      C1A    3 OG   C2A  OAC
CONECT      OAC    1 C1A
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HC21    1 C2A
CONECT     HC22    1 C2A
CONECT     HC23    1 C2A
CONECT      HXT    1 OXT
END   
HET    OAS             19
HETNAM     OAS O-ACETYLSERINE
FORMUL      OAS    C5 H9 N1 O4

RESIDUE   OAW     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C4   C6   N13
CONECT      C6     3 N1   C5   C9
CONECT      N7     3 C2   HN7 HN7A
CONECT      C8     4 N10  C16  C17  H8
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      N10    3 C4   C8   C11
CONECT      C11    3 N10  C12  O14
CONECT      C12    3 C11  N13  C15
CONECT      N13    2 C5   C12
CONECT      O14    1 C11
CONECT      C15    3 C12  C18  C21
CONECT      C16    4 C8   H16 H16A H16B
CONECT      C17    4 C8   H17 H17A H17B
CONECT      C18    3 C15  N19  H18
CONECT      N19    3 C18  N20 HN19
CONECT      N20    2 N19  C21
CONECT      C21    3 C15  N20  H21
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     HN19    1 N19
END   
HET    OAW             36
HETNAM     OAW 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)p
HETNAM   2 OAW teridin-7(8H)-one
FORMUL      OAW    C13 H15 N7 O1

RESIDUE   OBA     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C4   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      N13    3 C3   C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 O12
CONECT      H13    1 N13
CONECT      H18    1 O18
END   
HET    OBA             22
HETNAM     OBA 2-(OXALYL-AMINO)-BENZOIC ACID
FORMUL      OBA    C9 H7 N1 O5

RESIDUE   OBD     56
CONECT      C10    3 C11  N31  C09
CONECT      N12    3 C13  C11  N30
CONECT      C13    4 N12  C14  C19  H13
CONECT      C15    3 N17  O16  C14
CONECT      C20    3 C21  C19  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C29  C27  C23
CONECT      O18    1 N17
CONECT      N17    2 C15  O18
CONECT      O16    1 C15
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C29    3 C20  C28  H29
CONECT      C27    3 C26  C28  H27
CONECT      C25    3 C24  C26  H25
CONECT      C23    3 C22  C24  C28
CONECT      C11    3 C10  N12  H11
CONECT      N30    2 N12  N31
CONECT      N31    2 C10  N30
CONECT      C09    4 C10  N08  H09 H09A
CONECT      N08    3 C09  C06 HN08
CONECT      C06    3 N08  O07  C05
CONECT      O07    1 C06
CONECT      C05    3 C06  C04  C32
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C03  C01  C33
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C33    3 C02  C32  H33
CONECT      C32    3 C05  C33  H32
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H11    1 C11
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     HN08    1 N08
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H33    1 C33
CONECT      H32    1 C32
END   
HET    OBD             56
HETNAM     OBD 4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-ox
HETNAM   2 OBD obutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
FORMUL      OBD    C25 H23 N5 O3

RESIDUE   OBE     41
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  O5
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      C16    4 N1  H161 H162 H163
CONECT      N1     4 C1   C5   C16  HN1
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     1 C15
CONECT      O4     1 C15
CONECT      O5     2 C11  HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN1    1 N1
CONECT      HO5    1 O5
END   
HET    OBE             41
HETSYN     OBE META-OXYBENZOYLECGONINE
HETNAM     OBE 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]O
HETNAM   2 OBE CTANE-2-CARBOXYLIC ACID
FORMUL      OBE    C16 H19 N1 O5

RESIDUE   OBF     16
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   FG1  FG2  HG
CONECT      FG1    1 CG
CONECT      FG2    1 CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HG     1 CG
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    OBF             16
HETNAM     OBF (2S)-2-amino-4,4-difluorobutanoic acid
FORMUL      OBF    C4 H7 F2 N1 O2

RESIDUE   OBG     29
CONECT      C1     3 N1   N2   N5
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 C2   C3
CONECT      C2     3 O1   N2   C10
CONECT      N2     2 C1   C2
CONECT      C3     4 O1   C4   H3   H3A
CONECT      N3     2 C10  C11
CONECT      C4     3 C3   C5   C9
CONECT      N4     3 C11  C12  HN4
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 C1   C12
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    3 C2   N3   C12
CONECT      C11    3 N3   N4   H11
CONECT      C12    3 N4   N5   C10
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
END   
HET    OBG             29
HETSYN     OBG o6-benzylguanine
HETNAM     OBG 6-(benzyloxy)-9H-purin-2-amine
FORMUL      OBG    C12 H11 N5 O1

RESIDUE   OBI     37
CONECT      O3     2 N4   HO3
CONECT      N4     2 O3   C14
CONECT      C14    3 N4   C11  H14
CONECT      C11    3 C14  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  N3   H9
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N3   H13
CONECT      N3     3 C9   C13  C8
CONECT      C8     4 N3   O2   H81  H82
CONECT      O2     2 C8   C7
CONECT      C7     4 O2   N2   H71  H72
CONECT      N2     3 C7   C4   C5
CONECT      C4     3 N2   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C5   C2   H6
CONECT      C2     3 C3   C6   C1
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      HO3    1 O3
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    OBI             37
HETNAM     OBI 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
FORMUL      OBI    C14 H16 N4 O3 2+

RESIDUE   OBN     85
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  O5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  O11  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  O14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10  O19 H191 H192
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20  O21 H211 H212
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  O21  O23
CONECT      C1'    4 C2'  O3   O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   C1'
CONECT      O5     2 C5   HO5
CONECT      O11    2 C11  HOE
CONECT      O14    2 C14  HOF
CONECT      O19    2 C19  HON
CONECT      O21    2 C21  C23
CONECT      O23    1 C23
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HOE    1 O11
CONECT      HOF    1 O14
CONECT      HON    1 O19
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
END   
HET    OBN             85
HETNAM     OBN OUABAIN
FORMUL      OBN    C29 H44 O12

RESIDUE   OBP     26
CONECT      CX1    3 CX2  CX6  HX1
CONECT      CX2    3 CX1  CX3  CX7
CONECT      CX3    3 CX2  CX4  SX1
CONECT      CX4    3 CX3  CX5  HX4
CONECT      CX5    3 CX4  CX6  HX5
CONECT      CX6    3 CX1  CX5  HX6
CONECT      CX7    3 CX2  CX8  CXC
CONECT      CX8    3 CX7  CX9  HX8
CONECT      CX9    3 CX8  CXA  HX9
CONECT      CXA    3 CX9  CXB HX10
CONECT      CXB    3 CXA  CXC HX11
CONECT      CXC    3 CX7  CXB  OH
CONECT      OH     2 CXC  HOH
CONECT      SX1    3 CX3  OX1  OX2
CONECT      OX1    1 SX1
CONECT      OX2    2 SX1  HX2
CONECT      HX1    1 CX1
CONECT      HX4    1 CX4
CONECT      HX5    1 CX5
CONECT      HX6    1 CX6
CONECT      HX8    1 CX8
CONECT      HX9    1 CX9
CONECT     HX10    1 CXA
CONECT     HX11    1 CXB
CONECT      HOH    1 OH
CONECT      HX2    1 OX2
END   
HET    OBP             26
HETSYN     OBP 2'-HYDROXYBIPHENYL-2-SULFINIC ACID
HETNAM     OBP 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
FORMUL      OBP    C12 H10 O3 S1

RESIDUE   OBS     52
CONECT      O4     1 C11
CONECT      C11    3 O4   O3   C10
CONECT      O3     2 C11  H3
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H9C1 H9C2
CONECT      C8     4 C9   C7   C3   H8
CONECT      C7     4 C8   S6  H7C1 H7C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      C3     4 C8   C2   C4   HA
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C4     3 C5   C3   NZ
CONECT      NZ     2 C4   CE
CONECT      CE     4 NZ   CD  HEC1 HEC2
CONECT      CD     4 CE   CG  HDC1 HDC2
CONECT      CG     4 CD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HB
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      S6     3 C7   C5   O5
CONECT      O5     1 S6
CONECT      H3     1 O3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HB     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    OBS             52
HETSYN     OBS 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TE
HETSYN   2 OBS TRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC AC
HETSYN   3 OBS ID
HETNAM     OBS (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1
HETNAM   2 OBS -HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE
FORMUL      OBS    C16 H26 N2 O7 S1

RESIDUE   OBZ     18
CONECT      O2     2 C3   N1
CONECT      C3     4 O2   C4   H3   H3A
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      N1     3 O2   HN1 HN1A
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    OBZ             18
HETNAM     OBZ O-benzylhydroxylamine
FORMUL      OBZ    C7 H9 N1 O1

RESIDUE   OC1      4
CONECT      CA     1 O1
CONECT      O1     3 CA  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OC1              4
HETNAM     OC1 CALCIUM ION, 1 WATER COORDINATED
FORMUL      OC1    Ca1 H2 O1 2+

RESIDUE   OC2      7
CONECT      CA     2 O1   O2
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    OC2              7
HETNAM     OC2 CALCIUM ION, 2 WATERS COORDINATED
FORMUL      OC2    Ca1 H4 O2 2+

RESIDUE   OC3     10
CONECT      CA     3 O1   O2   O3
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    OC3             10
HETNAM     OC3 CALCIUM ION, 3 WATERS COORDINATED
FORMUL      OC3    Ca1 H6 O3 2+

RESIDUE   OC4     13
CONECT      CA     4 O1   O2   O3   O4
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
END   
HET    OC4             13
HETNAM     OC4 CALCIUM ION, 4 WATERS COORDINATED
FORMUL      OC4    Ca1 H8 O4 2+

RESIDUE   OC5     16
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
END   
HET    OC5             16
HETNAM     OC5 CALCIUM ION, 5 WATERS COORDINATED
FORMUL      OC5    Ca1 H10 O5 2+

RESIDUE   OC6     19
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    OC6             19
HETNAM     OC6 CALCIUM ION, 6 WATERS COORDINATED
FORMUL      OC6    Ca1 H12 O6 2+

RESIDUE   OC7     22
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      O7     3 CA  HO71 HO72
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT     HO71    1 O7
CONECT     HO72    1 O7
END   
HET    OC7             22
HETNAM     OC7 CALCIUM ION, 7 WATERS COORDINATED
FORMUL      OC7    Ca1 H14 O7 2+

RESIDUE   OC8     25
CONECT      O1     3 CA  HO11 HO12
CONECT      O2     3 CA  HO21 HO22
CONECT      O3     3 CA  HO31 HO32
CONECT      O4     3 CA  HO41 HO42
CONECT      O5     3 CA  HO51 HO52
CONECT      O6     3 CA  HO61 HO62
CONECT      O7     3 CA  HO71 HO72
CONECT      O8     3 CA  HO81 HO82
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
CONECT     HO71    1 O7
CONECT     HO72    1 O7
CONECT     HO81    1 O8
CONECT     HO82    1 O8
END   
HET    OC8             25
HETNAM     OC8 CALCIUM ION, 8 WATERS COORDINATED
FORMUL      OC8    Ca1 H16 O8 2+

RESIDUE   OC9     27
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAH HAI1 HAI2
CONECT      CAH    4 CAI  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    OC9             27
HETNAM     OC9 OCTAN-1-OL
FORMUL      OC9    C8 H18 O1

RESIDUE   OCA     26
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO2    1 O2
END   
HET    OCA             26
HETNAM     OCA OCTANOIC ACID (CAPRYLIC ACID)
FORMUL      OCA    C8 H16 O2

RESIDUE   OCB     50
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  OAK
CONECT      OAI    1 CAH
CONECT      OAK    2 CAH  CAP
CONECT      CAP    4 OAK  CAQ  CAO  HAP
CONECT      CAQ    4 CAP  CAR HAQ1 HAQ2
CONECT      CAR    3 CAQ  OAL  OAS
CONECT      OAL    2 CAR  HAL
CONECT      OAS    1 CAR
CONECT      CAO    4 CAP  NAN HAO1 HAO2
CONECT      NAN    4 CAO  CAT  CAJ  CAM
CONECT      CAT    4 NAN HAT1 HAT2 HAT3
CONECT      CAJ    4 NAN HAJ1 HAJ2 HAJ3
CONECT      CAM    4 NAN HAM1 HAM2 HAM3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAP    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAL    1 OAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
END   
HET    OCB             50
HETSYN     OCB 3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINI
HETSYN   2 OCB UM
HETNAM     OCB OCTANOYLCARNITINE
FORMUL      OCB    C15 H30 N1 O4 1+

RESIDUE   OCC     85
CONECT      C5     3 C10  C4   C6
CONECT      C10    3 C5   C1   C19
CONECT      C1     4 C10  C2   O1   H1
CONECT      C2     4 C1   C3   O28  H2
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C14  C9
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C17  C18
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C8   C11  H91  H92
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C19    3 C10 H191 H192
CONECT      O2     2 C3   HO2
CONECT      O1     2 C1   HO1
CONECT      C20    4 C17  C22  C21  H20
CONECT      C22    4 C20  C23 H221 H222
CONECT      C18    4 C13 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  O25  C27  C26
CONECT      O25    2 C25  H25
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O28    2 C2   C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  H32
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
END   
HET    OCC             85
HETSYN     OCC 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-H
HETSYN   2 OCC YDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
HETNAM     OCC 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3
FORMUL      OCC    C30 H50 O5

RESIDUE   OCE     26
CONECT      OAO    1 CCW
CONECT      OAP    1 CCX
CONECT      CAX    4 CAY  CAZ  HAX HAXA
CONECT      CAY    4 CAX  CBA  HAY HAYA
CONECT      CAZ    4 CAX  CBN  HAZ HAZA
CONECT      CBA    4 CAY  CBO  HBA HBAA
CONECT      CBN    4 CAZ  CCW  HBN HBNA
CONECT      CBO    4 CBA  CCX  HBO HBOA
CONECT      CCW    3 OAO  CBN  O3
CONECT      CCX    3 OAP  CBO  O4
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      O3     2 CCW  H13
CONECT      O4     2 CCX  H14
CONECT      H13    1 O3
CONECT      H14    1 O4
END   
HET    OCE             26
HETNAM     OCE octanedioic acid
FORMUL      OCE    C8 H14 O4

RESIDUE   OCG     48
CONECT      N1     3 N2   C5   C25
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   N6
CONECT      N6     3 C5   HN6 HN6A
CONECT      C7     3 C4   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  C24
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C14  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19 HN18
CONECT      C19    3 N18  N20  C23
CONECT      N20    2 C19  O21
CONECT      O21    2 N20  C22
CONECT      C22    3 O21  C23  H22
CONECT      C23    3 C19  C22  H23
CONECT      C24    4 C11  H24 H24A H24B
CONECT      C25    3 N1   C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    OCG             48
HETNAM     OCG 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1
HETNAM   2 OCG -phenyl-1H-pyrazole-4-carboxamide
FORMUL      OCG    C21 H18 N6 O3

RESIDUE   OCH     18
CONECT      O1     1 C1
CONECT      N2     3 C3   C1   HN2
CONECT      C3     3 N2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C1   H10
CONECT      C1     3 O1   N2   C10
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    OCH             18
HETSYN     OCH 2-OXOQUINOLINE
HETNAM     OCH QUINOLIN-2(1H)-ONE
FORMUL      OCH    C9 H7 N1 O1

RESIDUE   OCL      4
CONECT      CO     1 O1
CONECT      O1     3 CO  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OCL              4
HETNAM     OCL COBALT ION, 1 WATER COORDINATED
FORMUL      OCL    Co1 H2 O1 2+

RESIDUE   OCM     10
CONECT      CO     3 O1   O2   O3
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    OCM             10
HETNAM     OCM COBALT ION, 3 WATERS COORDINATED
FORMUL      OCM    Co1 H6 O3 2+

RESIDUE   OCN      7
CONECT      CO     2 O1   O2
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    OCN              7
HETNAM     OCN COBALT ION, 2 WATERS COORDINATED
FORMUL      OCN    Co1 H4 O2 2+

RESIDUE   OCO     19
CONECT      O1     3 CO  HO11 HO12
CONECT      O2     3 CO  HO21 HO22
CONECT      O3     3 CO  HO31 HO32
CONECT      O4     3 CO  HO41 HO42
CONECT      O5     3 CO  HO51 HO52
CONECT      O6     3 CO  HO61 HO62
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
CONECT     HO41    1 O4
CONECT     HO42    1 O4
CONECT     HO51    1 O5
CONECT     HO52    1 O5
CONECT     HO61    1 O6
CONECT     HO62    1 O6
END   
HET    OCO             19
HETNAM     OCO COBALT ION,6 WATERS COORDINATED
FORMUL      OCO    Co1 H12 O6 3+

RESIDUE   OCP     98
CONECT      P1     4 O1   O2   O4   C4
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O4     1 P1
CONECT      O5     2 C2   C22
CONECT      O6     1 C22
CONECT      O3     2 C3   C12
CONECT      O7     1 C12
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 O5   C1   C3   H2
CONECT      C3     4 O3   C2   H31  H32
CONECT      C4     4 P1   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    3 O3   O7   N1
CONECT      N1     3 C12  C13  HN1
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C22    3 O5   O6   N2
CONECT      N2     3 C22  C23  HN2
CONECT      C23    4 N2   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
xxCONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN1    1 N1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN2    1 N2
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    OCP             98
HETNAM     OCP OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL E
HETNAM   2 OCP STER
FORMUL      OCP    C29 H59 N2 O7 P1

RESIDUE   OCQ     27
CONECT      OAD    1 CD2
CONECT      CD2    3 OAD  NAH  CG
CONECT      NAH    3 CD2  CAE  HAH
CONECT      CAE    4 NAH  CD1 HAE1 HAE2
CONECT      CD1    4 CAE  CG  HD11 HD12
CONECT      CG     4 CD2  CD1  CB   HG
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    CMK
CONECT      O      1 C
CONECT      CMK    4 C    OMP HMK1 HMK2
CONECT      OMP    2 CMK  HMP
CONECT      HMP    1 OMP
CONECT     HMK1    1 CMK
CONECT     HMK2    1 CMK
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 NAH
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
END   
HET    OCQ             27
HETNAM     OCQ (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-
HETNAM   2 OCQ ONE
FORMUL      OCQ    C8 H14 N2 O3

RESIDUE   OCR     53
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   O7   C8
CONECT      O7     1 C6
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22 HO23
CONECT      O24    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HO23    1 O23
END   
HET    OCR             53
HETSYN     OCR 15-oxo-eicosatetraenoic acid
HETNAM     OCR (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
FORMUL      OCR    C20 H30 O3

RESIDUE   OCS     17
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     4 CB   OD1  OD2  OD3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SG
CONECT      OD2    2 SG   HD2
CONECT      OD3    1 SG
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HD2    1 OD2
END   
HET    OCS             17
HETNAM     OCS CYSTEINESULFONIC ACID
FORMUL      OCS    C3 H7 N1 O5 S1

RESIDUE   OCT     26
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    OCT             26
HETNAM     OCT N-OCTANE
FORMUL      OCT    C8 H18

RESIDUE   OCV     48
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C7  HC41 HC42
CONECT      C7     4 C4   C10 HC71 HC72
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C16 HC21
CONECT      C13    3 C12  O18  O29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16 HS17
CONECT      O18    1 C13
CONECT      O19    2 C1  HO91
CONECT      O20    1 C1
CONECT      C30    4 C31  C32  O29 HC03
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30  C33  C37 HC23
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      O42    1 C31
CONECT      O43    2 C31 HO34
CONECT      O29    2 C13  C30
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HN11    1 N11
CONECT     HC21    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HS17    1 S17
CONECT     HO91    1 O19
CONECT     HC03    1 C30
CONECT     HC23    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     HO34    1 O43
END   
HET    OCV             48
HETSYN     OCV L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL E
HETSYN   2 OCV STER
HETNAM     OCV N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC
HETNAM   2 OCV APTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE
FORMUL      OCV    C14 H24 N2 O7 S1

RESIDUE   OCX     53
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O23  O24
CONECT      O23    2 C22  H30
CONECT      O24    1 C22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H30    1 O23
END   
HET    OCX             53
HETSYN     OCX 8-oxo-eicosatetraenoic acid
HETNAM     OCX (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
FORMUL      OCX    C20 H30 O3

RESIDUE   OCY     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     4 CD   OZ   HE2  HE3
CONECT      OZ     2 CE   HZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 OZ
CONECT      HXT    1 OXT
END   
HET    OCY             21
HETNAM     OCY HYDROXYETHYLCYSTEINE
FORMUL      OCY    C5 H11 N1 O3 S1

RESIDUE   OCZ     30
CONECT      NAQ    3 CAO HAQ1 HAQ2
CONECT      OAP    1 CAO
CONECT      CAO    3 NAQ  OAP  CAK
CONECT      NAG    3 CAE  CAI  HAG
CONECT      CAJ    4 CAH  CAM HAJ1 HAJ2
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAC    3 CAD  CAB HAC1
CONECT      CAE    3 NAG  CAD  CAF
CONECT      CL     1 CAB
CONECT      CAF    3 CAE  CAA  CAH
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAH    3 CAJ  CAF  CAI
CONECT      CAI    3 NAG  CAH  CAK
CONECT      CAB    3 CAC  CL   CAA
CONECT      CAM    4 CAJ  CAL HAM1 HAM2
CONECT      CAK    4 CAO  CAI  CAL  HAK
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAK    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAA    1 CAA
CONECT     HAC1    1 CAC
CONECT      HAD    1 CAD
CONECT      HAG    1 NAG
CONECT     HAQ1    1 NAQ
CONECT     HAQ2    1 NAQ
END   
HET    OCZ             30
HETNAM     OCZ (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carbox
HETNAM   2 OCZ amide
FORMUL      OCZ    C13 H13 Cl1 N2 O1

RESIDUE   ODA     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD   N2   CD2
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      N2     3 NE2  C    CA2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB23 HB22
CONECT      CG2    4 CB2  CD2 HG23 HG22
CONECT      CD2    4 NE2  CG2 HD22 HD23
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      OXT    2 C2   HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA1    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HA2    1 CA2
CONECT     HB23    1 CB2
CONECT     HB22    1 CB2
CONECT     HG23    1 CG2
CONECT     HG22    1 CG2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    ODA             32
HETNAM     ODA 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZ
HETNAM   2 ODA EPINE-1-CARBOXYLIC ACID
FORMUL      ODA    C10 H15 N3 O4

RESIDUE   ODD     52
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ODD             52
HETSYN     ODD 10-TRANS-12-CIS-OCTADECADIENOIC ACID
HETNAM     ODD (10E,12Z)-OCTADECA-10,12-DIENOIC ACID
FORMUL      ODD    C18 H32 O2

RESIDUE   ODE     55
CONECT      CAI    3 CAN  CAF  HAI
CONECT      CAN    3 CAI  CAV  HAN
CONECT      CAV    3 CAN  OAZ  CAO
CONECT      OAZ    2 CAV HOAZ
CONECT      CAO    3 CAV  CAL  HAO
CONECT      CAL    3 CAO  CAF  HAL
CONECT      CAF    3 CAI  CAL  CAA
CONECT      CAA    3 CAF  CAC  CAB
CONECT      CAC    4 CAA  OBC  CAD  HAC
CONECT      OBC    2 CAC  CAE
CONECT      CAD    4 CAC  CAR  CAK  HAD
CONECT      CAR    3 CAD  OBD  OBA
CONECT      OBD    1 CAR
CONECT      OBA    2 CAR  CAJ
CONECT      CAJ    4 OBA  CAU HAJ1 HAJ2
CONECT      CAU    4 CAJ HAU1 HAU2 HAU3
CONECT      CAK    4 CAD  CAQ  CAE  HAK
CONECT      CAQ    3 CAK  OAY  OBB
CONECT      OAY    1 CAQ
CONECT      OBB    2 CAQ  CAS
CONECT      CAS    4 OBB  CAG HAS1 HAS2
CONECT      CAG    4 CAS HAG1 HAG2 HAG3
CONECT      CAE    4 OBC  CAK  CAB  HAE
CONECT      CAB    3 CAA  CAE  CAH
CONECT      CAH    3 CAB  CAM  CAP
CONECT      CAM    3 CAH  CAW  HAM
CONECT      CAW    3 CAM  CAT  HAW
CONECT      CAT    3 CAW  OBE  CAX
CONECT      OBE    2 CAT HOBE
CONECT      CAX    3 CAT  CAP  HAX
CONECT      CAP    3 CAH  CAX  HAP
CONECT      HAI    1 CAI
CONECT      HAN    1 CAN
CONECT     HOAZ    1 OAZ
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAK    1 CAK
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAW    1 CAW
CONECT     HOBE    1 OBE
CONECT      HAX    1 CAX
CONECT      HAP    1 CAP
END   
HET    ODE             55
HETNAM     ODE DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABIC
HETNAM   2 ODE YCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
FORMUL      ODE    C24 H24 O7

RESIDUE   ODH     30
CONECT      C      3 C1   O1   N2
CONECT      N      2 C3   C4
CONECT      O      2 C10  C11
CONECT      C1     3 C    C2   C8
CONECT      N1     2 C5   C6
CONECT      O1     1 C
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C    C9   HN2
CONECT      C3     3 N    C2   C6
CONECT      C4     3 N    C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   C3   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C1   C7   H8
CONECT      C9     4 N2   C10  H9   H9A
CONECT      C10    3 O    C9   C13
CONECT      C11    3 O    C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  H13
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    ODH             30
HETNAM     ODH N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
FORMUL      ODH    C14 H11 N3 O2

RESIDUE   ODI     28
CONECT      OAA    2 CAC  HAA
CONECT      CAC    4 OAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAG HAE1 HAE2
CONECT      CAG    4 CAE  CAI HAG1 HAG2
CONECT      CAI    4 CAG  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAF HAH1 HAH2
CONECT      CAF    4 CAH  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT      HAA    1 OAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    ODI             28
HETSYN     ODI 1,8-OCTANEDIOL
HETNAM     ODI OCTANE-1,8-DIOL
FORMUL      ODI    C8 H18 O2

RESIDUE   ODK     21
CONECT      C12    3 C14  C7   H12
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13  N8   H11
CONECT      N8     2 C11  C7
CONECT      C7     3 C12  N8   C4
CONECT      C4     3 C7   C2   N3
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C6   N5
CONECT      C6     3 C1   O10  O9
CONECT      O10    1 C6
CONECT      O9     2 C6   HO9
CONECT      N5     3 C1   N3   HN5
CONECT      N3     2 C4   N5
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      HO9    1 O9
CONECT      HN5    1 N5
END   
HET    ODK             21
HETSYN     ODK 5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid
HETNAM     ODK 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
FORMUL      ODK    C9 H7 N3 O2

RESIDUE   ODO     21
CONECT      O11    2 N    H11
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C7     3 C8   C2   N
CONECT      C2     3 C7   C3   C1
CONECT      O10    2 C3   H10
CONECT      C3     3 C2   O10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O12  C6
CONECT      O12    2 C5   H12
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N      2 O11  C7
CONECT      H11    1 O11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H1     1 C1
CONECT      H10    1 O10
CONECT      H4     1 C4
CONECT      H12    1 O12
CONECT      H6     1 C6
END   
HET    ODO             21
HETNAM     ODO 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-di
HETNAM   2 ODO ol
FORMUL      ODO    C8 H9 N1 O3

RESIDUE   ODP     78
CONECT      O1X    1 P2B
CONECT      P2B    4 O1X  O2X  O3X  O2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
CONECT      O2B    2 P2B  C2B
CONECT      C2B    4 O2B  C3B  C1B  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C1B    4 C2B  N9A  O4B  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C4A  C6A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 C5A  N1A  N6A
CONECT      N6A    3 C6A H62A H61A
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      C5B    4 C4B  O5B H51A H52A
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN   HO1
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C3D    4 C4D  C2D  O3D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    4 C2N  C7N  C4N  H3N
CONECT      C7N    3 C3N  N7N  O7N
CONECT      N7N    3 C7N H72N H71N
CONECT      O7N    1 C7N
CONECT      C4N    3 C3N  O99  C5N
CONECT      O99    1 C4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT      H2A    1 C2A
CONECT     H62A    1 N6A
CONECT     H61A    1 N6A
CONECT      H4B    1 C4B
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
xxCONECT     HOA2    1 O2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2N    1 C2N
CONECT      H3N    1 C3N
CONECT     H72N    1 N7N
CONECT     H71N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT      HO1    1 O2N
END   
HET    ODP             78
HETNAM     ODP 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
FORMUL      ODP    C21 H29 N7 O18 P3 1+

RESIDUE   ODR     38
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  OAC  HAB HABA
CONECT      OAC    2 CAB  CAD
CONECT      CAD    3 OAC  CAE  CAI
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAE  CAG  CAQ
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  CAJ
CONECT      CAI    3 CAD  CAH  HAI
CONECT      CAJ    3 CAH  CAK  CAO
CONECT      CAK    3 CAJ  CAL  NAM
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      NAM    2 CAK  OAN
CONECT      OAN    2 NAM  CAO
CONECT      CAO    3 CAJ  OAN  CAP
CONECT      CAP    4 CAO  HAP HAPA HAPB
CONECT      CAQ    4 CAF  OAR  CAS  HAQ
CONECT      OAR    2 CAQ HOAR
CONECT      CAS    4 CAQ  HAS HASA HASB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HAPB    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HOAR    1 OAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
END   
HET    ODR             38
HETNAM     ODR (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl
HETNAM   2 ODR ]ethanol
FORMUL      ODR    C15 H19 N1 O3

RESIDUE   ODS     22
CONECT      N1     3 C    C2   C6
CONECT      C      3 N1   O    OXT
CONECT      O      1 C
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   CM   C5
CONECT      CM     4 N4   HM1  HM2  HM3
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      OXT    2 C    HXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HXT    1 OXT
END   
HET    ODS             22
HETNAM     ODS 4-methylpiperazine-1-carboxylic acid
FORMUL      ODS    C6 H12 N2 O2

RESIDUE   ODT     50
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ODT             50
HETSYN     ODT 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
HETNAM     ODT (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID
FORMUL      ODT    C18 H30 O2

RESIDUE   ODV     16
CONECT      OAD    2 PAH  H1
CONECT      PAH    4 OAD  OAE  OAB  CAG
CONECT      OAE    1 PAH
CONECT      OAB    2 PAH  H3
CONECT      CAG    4 PAH  OAC  CAF  HAG
CONECT      OAC    2 CAG  HAC
CONECT      CAF    4 CAG  NAA  HAF  HAH
CONECT      NAA    3 CAF  HAI  HAJ
CONECT      H1     1 OAD
CONECT      H3     1 OAB
CONECT      HAG    1 CAG
CONECT      HAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAH    1 CAF
CONECT      HAI    1 NAA
CONECT      HAJ    1 NAA
END   
HET    ODV             16
HETNAM     ODV [(1R)-2-amino-1-hydroxyethyl]phosphonic acid
FORMUL      ODV    C2 H8 N1 O4 P1

RESIDUE   OEC      9
CONECT      MN1    3 O1   O2   O3
CONECT      MN2    3 O1   O2   O4
CONECT      MN3    3 O2   O3   O4
CONECT      MN4    1 O4
CONECT      O1     3 MN1  MN2  CA1
CONECT      O2     3 MN1  MN2  MN3
CONECT      O3     3 MN1  MN3  CA1
CONECT      O4     4 MN2  MN3  MN4  CA1
CONECT      CA1    3 O1   O3   O4
END   
HET    OEC              9
HETNAM     OEC OXYGEN EVOLVING SYSTEM
FORMUL      OEC    Ca1 Mn4 O4

RESIDUE   OEF     42
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C7   BR1
CONECT      C6     3 C4   C8   C15
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  BR2
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C1   C9   H11
CONECT      C12    3 C2   C10  H12
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    4 C13  C18 H141 H142
CONECT      BR1    1 C5
CONECT      C15    4 C6   C16  C17  H15
CONECT      BR2    1 C9
CONECT      O2     2 C2   C7
CONECT      O1     2 C8   H1
CONECT      C18    3 C14  O3   O4
CONECT      C16    4 C15 H161 H162 H163
CONECT      O3     2 C18  HA
CONECT      O4     1 C18
CONECT      C17    4 C15 H171 H172 H173
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H4     1 C4
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H1     1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HA     1 O3
END   
HET    OEF             42
HETNAM     OEF 3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID
FORMUL      OEF    C18 H18 Br2 O4

RESIDUE   OEG     15
CONECT      C1     3 O1   C2   O5
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   H1   H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H4
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   H5
CONECT      O5     2 C1   H6
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 O4
CONECT      H6     1 O5
END   
HET    OEG             15
HETNAM     OEG 2,2'-oxydiacetic acid
FORMUL      OEG    C4 H6 O5

RESIDUE   OEM     19
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAA  H8
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      CAA    4 N    HAA HAAA  H9
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT      OXT    2 C   HOXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HOD2    1 OD2
CONECT     HOXT    1 OXT
CONECT      H8     1 N
CONECT      H9     1 CAA
END   
HET    OEM             19
HETNAM     OEM N-methyl-D-aspartic acid
FORMUL      OEM    C5 H9 N1 O4

RESIDUE   OER     10
CONECT      O1     3 MN1  SR1  MN2
CONECT      MN1    3 O1   O3   O5
CONECT      SR1    3 O1   O2   O5
CONECT      O2     3 SR1  MN2  MN3
CONECT      MN2    3 O1   O2   O3
CONECT      O3     3 MN1  MN2  MN3
CONECT      MN3    4 O2   O3   O4   O5
CONECT      O4     2 MN3  MN4
CONECT      MN4    2 O4   O5
CONECT      O5     4 MN1  SR1  MN3  MN4
END   
HET    OER             10
HETSYN     OER Mn4SrOt5-cluster
HETNAM     OER SR-MN4-O5 CLUSTER
FORMUL      OER    Mn4 O5 Sr1 2+

RESIDUE   OES     35
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   S2  HC81 HC82
CONECT      S2     3 C8   C22  O2
CONECT      C22    4 S2   C23 H221 H222
CONECT      C23    4 C22  O3  H231 H232
CONECT      O2     1 S2
CONECT      O3     2 C23 HO31
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     HO31    1 O3
END   
HET    OES             35
HETNAM     OES N-OCTYL-2-HYDROXYETHYL SULFOXIDE
FORMUL      OES    C10 H22 O2 S1

RESIDUE   OET      7
CONECT      C1     3 C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OET              7
HETNAM     OET ETHYL GROUP
FORMUL      OET    C2 H5

RESIDUE   OEU     75
CONECT      C28    3 C9   O29  N19
CONECT      C38    4 C33  H38 H38A H38B
CONECT      C33    3 C38  C34  C32
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C37  H35
CONECT      C37    3 C35  C36  H37
CONECT      C36    3 C37  C32  H36
CONECT      C32    3 C33  C36  C31
CONECT      C31    4 C32  C9   H31 H31A
CONECT      C9     4 C28  C31  H9   H9A
CONECT      O29    1 C28
CONECT      N19    3 C28  C18 HN19
CONECT      C18    4 N19  C16  C20  H18
CONECT      C16    3 C18  O17  N14
CONECT      O17    1 C16
CONECT      C20    4 C18  O21  C39  H20
CONECT      O21    2 C20 HO21
CONECT      C39    4 C20  H39 H39A H39B
CONECT      N14    3 C16  C12 HN14
CONECT      C12    4 N14  C10  C13  H12
CONECT      C10    3 C12  O11  N30
CONECT      O11    1 C10
CONECT      C13    4 C12  C15  H13 H13A
CONECT      C15    4 C13  C22  H15 H15A
CONECT      C22    3 C15  C23  C24
CONECT      C23    3 C22  C25  H23
CONECT      C24    3 C22  C27  H24
CONECT      C25    3 C23  C26  H25
CONECT      C27    3 C24  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   CL7
CONECT      C8     4 N30  C1   H8   H8A
CONECT      N30    3 C10  C8  HN30
CONECT      C1     3 C6   C8   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      CL7    1 C6
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN19    1 N19
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HO21    1 O21
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT     HN14    1 N14
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN30    1 N30
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    OEU             75
HETNAM     OEU N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2
HETNAM   2 OEU -yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
FORMUL      OEU    C31 H36 Cl1 N3 O4

RESIDUE   OEV     49
CONECT      C1     4 N1   C2   C7   H1
CONECT      N1     3 C1   C8   H2
CONECT      C2     4 C1   O2   C3   H3
CONECT      O2     2 C2   H4
CONECT      C3     4 C2   O3   C4   H5
CONECT      O3     2 C3   H6
CONECT      C4     4 C3   O4   C5   H7
CONECT      O4     2 C4   H8
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5   O6   H9   H10
CONECT      O6     2 C6   H11
CONECT      C7     3 C1   C5   H12
CONECT      C8     4 N1   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H28
CONECT      C12    4 C11  C13  H20  H29
CONECT      C13    4 C12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 N1
CONECT      H3     1 C2
CONECT      H4     1 O2
CONECT      H5     1 C3
CONECT      H6     1 O3
CONECT      H7     1 C4
CONECT      H8     1 O4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 O6
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C11
CONECT      H29    1 C12
END   
HET    OEV             49
HETNAM     OEV (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-
HETNAM   2 OEV 4-ene-1,2,3-triol
FORMUL      OEV    C15 H29 N1 O4

RESIDUE   OEX     10
CONECT      O1     3 CA1  MN1  MN2
CONECT      CA1    3 O1   O2   O5
CONECT      MN1    3 O1   O3   O5
CONECT      O2     3 CA1  MN2  MN3
CONECT      MN2    3 O1   O2   O3
CONECT      O3     3 MN1  MN2  MN3
CONECT      MN3    4 O2   O3   O4   O5
CONECT      O4     2 MN3  MN4
CONECT      MN4    2 O4   O5
CONECT      O5     4 CA1  MN1  MN3  MN4
END   
HET    OEX             10
HETNAM     OEX CA-MN4-O5 CLUSTER
FORMUL      OEX    Ca1 Mn4 O5

RESIDUE   OF1      4
CONECT      FE     1 O1
CONECT      O1     3 FE  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OF1              4
HETNAM     OF1 FERROUS ION, 1 WATER COORDINATED
FORMUL      OF1    Fe1 H2 O1 2+

RESIDUE   OF2      3
CONECT      FE1    1 O1
CONECT      FE2    1 O1
CONECT      O1     2 FE1  FE2
END   
HET    OF2              3
HETNAM     OF2 2 FERRIC ION, 1 BRIDGING OXYGEN
FORMUL      OF2    Fe2 O1 6+

RESIDUE   OF3      4
CONECT      FE     1 O1
CONECT      O1     3 FE  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    OF3              4
HETNAM     OF3 FERRIC ION, 1 WATER COORDINATED
FORMUL      OF3    Fe1 H2 O1 3+

RESIDUE   OFE      2
CONECT      FE     1 O
CONECT      O      1 FE
END   
HET    OFE              2
HETSYN     OFE ferrous oxide
HETNAM     OFE Iron(II) oxide
FORMUL      OFE    Fe1 O1

RESIDUE   OFF     53
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O10  C22
CONECT      O10    2 C21 HO10
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  C17
CONECT      C17    3 C18  C16 H171
CONECT      C16    3 C17  C15 H161
CONECT      C15    3 C16  O9   O8
CONECT      O9     1 C15
CONECT      O8     2 C15  C12
CONECT      C12    4 O8   C13  C10  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O6   O7
CONECT      O6     2 C14  HO6
CONECT      O7     1 C14
CONECT      C10    4 C12  C11  O3   H10
CONECT      C11    3 C10  O4   O5
CONECT      O4     2 C11  HO4
CONECT      O5     1 C11
CONECT      O3     2 C10  C9
CONECT      C9     3 O3   O2   C8
CONECT      O2     1 C9
CONECT      C8     3 C9   C7   H81
CONECT      C7     3 C8   C4   H71
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H171    1 C17
CONECT     H161    1 C16
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      HO4    1 O4
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    OFF             53
HETSYN     OFF 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC
HETSYN   2 OFF  ACID
HETNAM     OFF 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THRE
HETNAM   2 OFF O-PENTARIC ACID
FORMUL      OFF    C23 H20 O10

RESIDUE   OFI     39
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   N7   N8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  H5
CONECT      N6     3 C2   N7   HN6
CONECT      N7     2 C3   N6
CONECT      N8     3 C3   C11  HN8
CONECT      C9     3 C4   C10  H9
CONECT      C10    3 C5   C9   C12
CONECT      C11    3 N8   C13  O14
CONECT      C12    3 C10  C15  C16
CONECT      C13    4 C11  C17  H13 H13A
CONECT      O14    1 C11
CONECT      C15    3 C12  C18  H15
CONECT      C16    3 C12  C19  H16
CONECT      C17    4 C13  C20  H17 H17A
CONECT      C18    3 C15  C21  H18
CONECT      C19    3 C16  C21  H19
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C21    3 C18  C19  O22
CONECT      O22    2 C21 HO22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HO22    1 O22
CONECT      HN6    1 N6
END   
HET    OFI             39
HETNAM     OFI N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide
FORMUL      OFI    C17 H17 N3 O2

RESIDUE   OFL     30
CONECT      C1'    3 C2'  C6'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  N
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C4'  F1   F2   F3
CONECT      N      3 C3'  C5   HN1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N    C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O1   O2
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      F1     1 C7'
CONECT      F2     1 C7'
CONECT      F3     1 C7'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO1    1 O1
END   
HET    OFL             30
HETNAM     OFL O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID
FORMUL      OFL    C14 H10 F3 N1 O2

RESIDUE   OFO      5
CONECT      FE1    1 O
CONECT      O      2 FE1  FE2
CONECT      FE2    2 O    OH
CONECT      OH     2 FE2  HO
CONECT      HO     1 OH
END   
HET    OFO              5
HETNAM     OFO HYDROXY DIIRON-OXO MOIETY
FORMUL      OFO    Fe2 H1 O2

RESIDUE   OFT     49
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   N20
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C3   C8   HN9
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  N13  C18
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 C10  N13  O19
CONECT      C15    3 C11  C16  H15
CONECT      C16    3 C15  C17  S22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      O19    1 C14
CONECT      N20    2 C7   O21
CONECT      O21    2 N20  H10
CONECT      S22    4 C16  O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22  C26  C28
CONECT      C26    4 N25  C27  H26  H12
CONECT      C27    4 C26  H27 H27A H151
CONECT      C28    4 N25  C29  H28 H28A
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H10    1 O21
CONECT      H26    1 C26
CONECT      H12    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H151    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    OFT             49
HETNAM     OFT (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2
HETNAM   2 OFT H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfon
HETNAM   3 OFT amide
FORMUL      OFT    C20 H20 N4 O4 S1

RESIDUE   OGA     15
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   O2'  N1
CONECT      C4     4 C5   N1  H4C1 H4C2
CONECT      C5     3 C4   O3   O4
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      O2'    1 C2
CONECT      O3     2 C5   H3
CONECT      N1     3 C2   C4   H1
CONECT      O4     1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H1     1 N1
END   
HET    OGA             15
HETNAM     OGA N-OXALYLGLYCINE
FORMUL      OGA    C4 H5 N1 O5

RESIDUE   OGG     24
CONECT      NB     3 CC  HNB1 HNB2
CONECT      CC     3 NB   OL   CD
CONECT      OL     1 CC
CONECT      CD     4 CC   OE   HD1  HD2
CONECT      OE     2 CD   CF
CONECT      CF     4 OE   CG   HF1  HF2
CONECT      CG     4 CF   OH   HG1  HG2
CONECT      OH     2 CG   CI
CONECT      CI     4 OH   CJ   HI1  HI2
CONECT      CJ     3 CI   OM   NK
CONECT      OM     1 CJ
CONECT      NK     3 CJ  HNK1 HNK2
CONECT     HNB1    1 NB
CONECT     HNB2    1 NB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT     HNK1    1 NK
CONECT     HNK2    1 NK
END   
HET    OGG             24
HETNAM     OGG 2-(2-CARBAMOYLMETHOXY-ETHOXY)-ACETAMIDE
FORMUL      OGG    C6 H12 N2 O4

RESIDUE   OGK     50
CONECT      C01    4 C02  H01 H01A  H26
CONECT      C02    4 C01  C03  H02  H27
CONECT      C03    4 C02  C04  C23  H03
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  C17  H05
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09 HN08
CONECT      C09    4 N08  C10  C13  C14
CONECT      C10    3 C09  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT      C13    4 C09  C14  H13 H13A
CONECT      C14    4 C09  C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C05  C18  C22  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C17  C20  C23  H22
CONECT      C23    4 C03  C22  H23 H23A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     HN08    1 N08
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C01
CONECT      H27    1 C02
END   
HET    OGK             50
HETSYN     OGK Coronatine
HETNAM     OGK (1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctah
HETNAM   2 OGK ydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxyli
HETNAM   3 OGK c acid
FORMUL      OGK    C18 H27 N1 O4

RESIDUE   OGN     44
CONECT      CAA    3 CAB  OAL  NAY
CONECT      CAB    4 CAA  CAC  NAI  HAB
CONECT      CAC    4 CAB  CAD  OAJ  HAC
CONECT      CAD    4 CAC  CAE  OAK  HAD
CONECT      CAE    4 CAD  CAF  OAL  HAE
CONECT      CAF    4 CAE  OAM  HAF HAFA
CONECT      CAG    3 CAH  NAI  OAN
CONECT      CAH    4 CAG  HAH HAHA HAHB
CONECT      NAI    3 CAB  CAG HNAI
CONECT      OAJ    2 CAC HOAJ
CONECT      OAK    2 CAD HOAK
CONECT      OAL    2 CAA  CAE
CONECT      OAM    2 CAF HOAM
CONECT      OAN    1 CAG
CONECT      NAO    3 CAP  CAS HNAO
CONECT      CAP    3 NAO  OAQ  OAR
CONECT      OAQ    2 CAP  NAY
CONECT      OAR    1 CAP
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      NAY    2 CAA  OAQ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT     HNAI    1 NAI
CONECT     HOAJ    1 OAJ
CONECT     HOAK    1 OAK
CONECT     HOAM    1 OAM
CONECT     HNAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    OGN             44
HETSYN     OGN Gal-PUGNAc
HETNAM     OGN [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-b
HETNAM   2 OGN is(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      OGN    C15 H19 N3 O7

RESIDUE   OGX     46
CONECT      OP2    1 P
CONECT      P      4 OP2  N4   O5'  OP1
CONECT      S      2 C8'  HS
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      N4     3 P    C7'  HN4
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7'    4 N4   C8'  H7' H7'A
CONECT      C8'    4 S    C7'  H8' H8'A
CONECT      OP1    2 P   HOP1
CONECT      HS     1 S
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
xxCONECT     HOP1    1 OP1
END   
HET    OGX             46
HETNAM     OGX 2'-deoxy-5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosp
HETNAM   2 OGX horyl}-8-oxoguanosine
FORMUL      OGX    C12 H19 N6 O7 P1 S1

RESIDUE    OH      2
CONECT      O      1 HO
CONECT      HO     1 O
END   
HET    OH               2
HETNAM     OH  HYDROXIDE ION
FORMUL      OH     H1 O1 1-

RESIDUE   OHA     49
CONECT      O2     2 C16  HO2
CONECT      C16    3 O2   O3   C15
CONECT      O3     1 C16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     3 C8   O1   C6
CONECT      O1     1 C7
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      HO2    1 O2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OHA             49
HETNAM     OHA 10-oxohexadecanoic acid
FORMUL      OHA    C16 H30 O3

RESIDUE   OHB     17
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    H1   H2
CONECT      C1     3 C    C6   C2
CONECT      C6     3 C1   O1   C5
CONECT      O1     2 C6   H3
CONECT      C5     3 C6   C4   H4
CONECT      C4     3 C5   C3   H5
CONECT      C3     3 C4   C2   H6
CONECT      C2     3 C1   C3   H7
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H3     1 O1
CONECT      H4     1 C5
CONECT      H5     1 C4
CONECT      H6     1 C3
CONECT      H7     1 C2
END   
HET    OHB             17
HETSYN     OHB 2-hydroxybenzamide
HETNAM     OHB salicylamide
FORMUL      OHB    C7 H7 N1 O2

RESIDUE   OHE      9
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O    H21  H22
CONECT      O      2 C2   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO     1 O
END   
HET    OHE              9
HETNAM     OHE HYDROXYETHYL GROUP
FORMUL      OHE    C2 H6 O1

RESIDUE   OHH     84
CONECT      O6     1 C26
CONECT      P1     4 O1   O3   O2   C9
CONECT      O1     2 P1   HO1
CONECT      O3     1 P1
CONECT      O2     2 P1   HO2
CONECT      C9     4 P1   C10  C4   H9
CONECT      O4     1 C10
CONECT      C10    3 C9   O4   C11
CONECT      C17    3 C16  C8B  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C4B  H14
CONECT      C4B    3 C14  C8B  C13
CONECT      C8B    3 C17  C4B  C18
CONECT      C18    3 C8B  C11  H18
CONECT      C11    3 C10  C18  C12
CONECT      C12    3 C11  C13  C19
CONECT      C13    3 C4B  C12  H13
CONECT      O5     1 C19
CONECT      C19    3 C12  O5   N1
CONECT      C1     3 C2   C8A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C9   C3   C4A
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C1   C4A  C8
CONECT      C8     3 C8A  C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4A  C6   H5
CONECT      N1     3 C19  C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C24    4 N2   C25 H241 H242
CONECT      N2     3 C24  C23  C26
CONECT      C23    4 N2   C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 N1   C22  C25  H21
CONECT      C25    4 C24  C21 H251 H252
CONECT      C26    3 O6   N2   C27
CONECT      C29    3 C28  C4C  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  C34
CONECT      C34    3 C27  C8C  H34
CONECT      C8C    3 C34  C4C  C33
CONECT      C4C    3 C29  C8C  C30
CONECT      C30    3 C4C  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C8C  C32  H33
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H34    1 C34
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    OHH             84
HETNAM     OHH 2-[3-({METHYL[1-(2-NAPHTHOYL)PIPERIDIN-4-YL]AMINO}CARBO
HETNAM   2 OHH NYL)-2-NAPHTHYL]-1-(1-NAPHTHYL)-2-OXOETHYLPHOSPHONIC AC
HETNAM   3 OHH ID
FORMUL      OHH    C40 H35 N2 O6 P1

RESIDUE   OHI     19
CONECT      CE1    3 ND1  NE2  O12
CONECT      ND1    2 CE1  CG
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 NE2  CG   HD2
CONECT      CG     3 ND1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O12    1 CE1
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    OHI             19
HETNAM     OHI 3-(2-OXO-2H-IMIDAZOL-4-YL)-L-ALANINE
FORMUL      OHI    C6 H7 N3 O3

RESIDUE   OHL     41
CONECT      C      3 O    CA   NAQ
CONECT      N      3 CA   CAO  SAX
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    4 OAR HAAA HAAB HAAC
CONECT      OAC    1 SAX
CONECT      OAD    1 SAX
CONECT      OAE    2 NAQ  H16
CONECT      CAF    3 CAH  NAP  HAF
CONECT      CAG    3 CAI  NAP  HAG
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAJ    3 CAL  CAU  HAJ
CONECT      CAK    3 CAM  CAU  HAK
CONECT      CAL    3 CAJ  CAV  HAL
CONECT      CAM    3 CAK  CAV  HAM
CONECT      CAO    4 N    CAT  HAO HAOA
CONECT      NAP    2 CAF  CAG
CONECT      NAQ    3 C    OAE  H17
CONECT      OAR    2 CAA  CAU
CONECT      CAT    3 CAH  CAI  CAO
CONECT      CAU    3 CAJ  CAK  OAR
CONECT      CAV    3 CAL  CAM  SAX
CONECT      SAX    4 N    OAC  OAD  CAV
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      H16    1 OAE
CONECT      H17    1 NAQ
END   
HET    OHL             41
HETSYN     OHL N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsul
HETSYN   2 OHL fonamido)acetamide
HETNAM     OHL N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridi
HETNAM   2 OHL n-4-ylmethyl)glycinamide
FORMUL      OHL    C15 H17 N3 O5 S1

RESIDUE   OHM     49
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C11 H131 H132
CONECT      C11    3 C13  O12  C10
CONECT      O12    1 C11
CONECT      C10    4 C11  C8  H101 H102
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C1   HN7
CONECT      C1     4 N7   C5   C2   H1
CONECT      C5     4 C1   C4   H51  H52
CONECT      C4     4 C5   N3   H41  H42
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 C1   N3   O6
CONECT      O6     1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN3    1 N3
END   
HET    OHM             49
HETNAM     OHM 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE
FORMUL      OHM    C16 H28 N2 O3

RESIDUE   OHN     48
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C11 H131 H132
CONECT      C11    3 C13  O12  C10
CONECT      O12    1 C11
CONECT      C10    4 C11  C8  H101 H102
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      N7     3 C8   C1   H7
CONECT      C1     4 N7   C5   C2   H1
CONECT      C5     4 C1   C4  H5C1 H5C2
CONECT      C4     4 C5   OAP H4C1 H4C2
CONECT      C2     3 C1   O6   OAP
CONECT      O6     1 C2
CONECT      OAP    2 C4   C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
END   
HET    OHN             48
HETNAM     OHN N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE
FORMUL      OHN    C16 H27 N1 O4

RESIDUE   OHO     23
CONECT      N      3 C    C1   HN
CONECT      C      3 N    O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     4 N    C2   C6   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      HN     1 N
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    OHO             23
HETNAM     OHO CYCLOHEXANE AMINOCARBOXYLIC ACID
FORMUL      OHO    C7 H13 N1 O2

RESIDUE   OHP     19
CONECT      C8     3 C7   O9   O10
CONECT      C7     4 C8   C3   H71  H72
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      O2     2 C4   HO2
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT     HO10    1 O10
END   
HET    OHP             19
HETNAM     OHP (2-HYDROXYPHENYL)ACETIC ACID
FORMUL      OHP    C8 H8 O3

RESIDUE   OHS     20
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA1
CONECT      N      3 CA   H2   H
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   SE
CONECT      SE     2 OD2  CZ
CONECT      CZ     3 SE   OW   OZ
CONECT      OW     1 CZ
CONECT      OZ     2 CZ   HZ
CONECT      HA1    1 CA
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HZ     1 OZ
END   
HET    OHS             20
HETNAM     OHS O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERINE
FORMUL      OHS    C5 H7 N1 O6 S1

RESIDUE   OHT     58
CONECT      C10    4 C9  H101 H102 H103
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     3 C9   C11  C7
CONECT      C11    3 C8   C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      C7     3 C8   C1   C17
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C17    3 C7   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O20  C21
CONECT      O20    2 C20  C23
CONECT      C23    4 O20  C24 H231 H232
CONECT      C24    4 C23  N24 H241 H242
CONECT      N24    3 C24  C25  C26
CONECT      C25    4 N24 H251 H252 H253
CONECT      C26    4 N24 H261 H262 H263
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    OHT             58
HETNAM     OHT 4-HYDROXYTAMOXIFEN
FORMUL      OHT    C26 H29 N1 O2

RESIDUE   OHU     34
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    OHU             34
HETNAM     OHU 2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate)
FORMUL      OHU    C9 H13 N2 O9 P1

RESIDUE   OHX     19
CONECT      N1     3 OS   HN1 HN1A
CONECT      N2     3 OS   HN2 HN2A
CONECT      N3     3 OS   HN3 HN3A
CONECT      N4     3 OS   HN4 HN4A
CONECT      N5     3 OS   HN5 HN5A
CONECT      N6     3 OS   HN6 HN6A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    OHX             19
HETSYN     OHX osmium(6+) hexaazanide
HETNAM     OHX osmium (III) hexammine
FORMUL      OHX    H12 N6 Os1

RESIDUE   OI1     75
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   N2   H8
CONECT      C9     3 C8   O2   N1
CONECT      O2     1 C9
CONECT      N1     3 C9   C10  C32
CONECT      C10    4 N1   C11  C25  H10
CONECT      C11    3 C10  O3   N2
CONECT      O3     1 C11
CONECT      N2     3 C8   C11  C12
CONECT      C12    4 N2   C13  C22  H12
CONECT      C13    3 C12  O4   N3
CONECT      O4     1 C13
CONECT      N3     3 C13  C14  HN3
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O5   C20
CONECT      O5     2 C19  HO5
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C12  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C10  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  C32
CONECT      C32    4 N1   C31 H321 H322
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO5    1 O5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    OI1             75
HETNAM     OI1 3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AM
HETNAM   2 OI1 INO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRA
HETNAM   3 OI1 ZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
FORMUL      OI1    C32 H35 N3 O5

RESIDUE   OI7     38
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   P2
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C2
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 O5   C3   O2   C1
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O1P  O3P  O2P
CONECT      O1P    2 P1  HO1P
CONECT      O3P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      P2     4 O7   O5P  O4P  O6P
CONECT      O5P    2 P2  HO5P
CONECT      O4P    2 P2  HO4P
CONECT      O6P    1 P2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
xxCONECT     HO5P    1 O5P
xxCONECT     HO4P    1 O4P
END   
HET    OI7             38
HETNAM     OI7 1,7-di-O-phosphono-beta-D-altro-hept-2-ulofuranose
FORMUL      OI7    C7 H16 O13 P2

RESIDUE   OIC     27
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   C4   HG
CONECT      CD     4 N    CG   C7   HD
CONECT      C4     4 CG   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 CD   C6   H71  H72
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD     1 CD
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    OIC             27
HETNAM     OIC OCTAHYDROINDOLE-2-CARBOXYLIC ACID
FORMUL      OIC    C9 H15 N1 O2

RESIDUE   OID     39
CONECT      O17    1 C2
CONECT      C2     3 O17  O1   C3
CONECT      O1     2 C2   HO1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C16  C13
CONECT      C16    3 N12  N15  H16
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      C13    3 N12  C14  H13
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    OID             39
HETSYN     OID 10-imidazolyl-decanoic acid
HETNAM     OID 10-(1H-imidazol-1-yl)decanoic acid
FORMUL      OID    C13 H22 N2 O2

RESIDUE   OIL     21
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      O1     2 CA   HO1
CONECT      CA     4 C    O1   CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CD1    4 CG1  HD1 HD1A HD1B
CONECT      CG1    4 CB   CD1  HG1 HG1A
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    OIL             21
HETNAM     OIL (2S,3S)-2-hydroxy-3-methylpentanoic acid
FORMUL      OIL    C6 H12 O3

RESIDUE   OIN     44
CONECT      C10    4 N   H101 H102 H103
CONECT      N      3 C10  C11  C15
CONECT      C11    4 N    C17  C12  H11
CONECT      C17    4 C11  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 N    C16  C14  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12  O2   H13
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C13  C7
CONECT      C7     3 O2   O3   C9
CONECT      O3     1 C7
CONECT      C9     4 C7   C8   C6   H9
CONECT      C8     4 C9   OH   H81  H82
CONECT      OH     2 C8   HOH
CONECT      C6     3 C9   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HOH    1 OH
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    OIN             44
HETSYN     OIN ATROPINE
HETNAM     OIN (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYD
HETNAM   2 OIN ROXY-2-PHENYLPROPANOATE
FORMUL      OIN    C17 H23 N1 O3

RESIDUE   OIO     33
CONECT      C1     4 C2   N11  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   O9   O10
CONECT      O9     1 C8
CONECT      O10    2 C8  HO10
CONECT      N11    3 C1   C12  C15
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N11  N14  H15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    OIO             33
HETNAM     OIO 8-(1H-imidazol-1-yl)octanoic acid
FORMUL      OIO    C11 H18 N2 O2

RESIDUE   OIP     35
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    OIP             35
HETNAM     OIP 2'-DEOXY-INOSINIC ACID
FORMUL      OIP    C10 H13 N4 O7 P1

RESIDUE   OIR     52
CONECT      O19    1 C18
CONECT      C18    3 O19  C20  N9
CONECT      C20    4 C18  C21  S26  H20
CONECT      C21    4 C20  C23 H211 H212
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H1
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      S26    2 C20  H26
CONECT      N9     3 C18  C2   HN9
CONECT      C2     4 N9   C11  C1   H2
CONECT      C11    3 C2   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C19  H14
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      C19    4 C14 H191 H192 H193
CONECT      C1     4 C2   C3   H11  H12
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H1     1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 S26
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H16    1 O16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    OIR             52
HETNAM     OIR N-(3-PHENYL-2-SULFANYLPROPANOYL)PHENYLALANYLALANINE
FORMUL      OIR    C21 H24 N2 O4 S1

RESIDUE   OIS     94
CONECT      N6     2 C40  O7
CONECT      N1     3 C2   C1   H1
CONECT      C2     4 N1   C4   C3   H2
CONECT      N2     3 C5   C8   S1
CONECT      N3     2 C24  C28
CONECT      C4     4 C2   C11  H41  H42
CONECT      N4     3 C6   C19  C20
CONECT      C5     4 N2   C3   H51  H52
CONECT      C6     4 N4   C31  H4   H6
CONECT      O1     2 C3   HO1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C1
CONECT      C1     3 N1   O4   C19
CONECT      C3     4 C2   C5   O1   H3
CONECT      C7     4 C8   C17  C18  H7
CONECT      C8     4 N2   C7   H81  H82
CONECT      S1     4 N2   O2   O3   C38
CONECT      C11    3 C4   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C7  H171 H172 H173
CONECT      C18    4 C7  H181 H182 H183
CONECT      C19    4 N4   C1   C21  H19
CONECT      C20    3 N4   N5   O5
CONECT      C21    4 C19  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N5     3 C20  C31  C10
CONECT      O5     1 C20
CONECT      C31    4 C6   N5   H5   H31
CONECT      C32    3 C34  C38  H32
CONECT      C34    3 C32  C35  H34
CONECT      C35    3 C34  C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 S1   C32  C37
CONECT      C40    3 N6   C35 H402
CONECT      C10    4 N5   C24 H101 H102
CONECT      C24    3 N3   C10  C9
CONECT      C9     3 C24  S2   H9
CONECT      C28    3 N3   S2   C25
CONECT      S2     2 C9   C28
CONECT      O7     2 N6   HO7
CONECT      C25    4 C28 H251 H252 H253
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C6
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H5     1 C31
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H402    1 C40
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      HO7    1 O7
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    OIS             94
HETSYN     OIS OXIMINOARYLSULFONAMIDE
HETNAM     OIS (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL
HETNAM   2 OIS )-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-ME
HETNAM   3 OIS THYL-2-(3-((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLI
HETNAM   4 OIS DIN-1-YL)BUTANAMIDE
FORMUL      OIS    C34 H46 N6 O6 S2

RESIDUE   OJ8     52
CONECT      C12    4 C13  CAP  CAQ  H12
CONECT      C13    4 C12  O14  C15  H13
CONECT      O14    2 C13 HO14
CONECT      C15    3 C13  NAS  OAU
CONECT      CAB    3 CAD  CAE  HAB
CONECT      CAC    3 CAF  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAB  CAI  HAE
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAG    3 CAC  NAR  HAG
CONECT      CAH    3 CAD  CAV  HAH
CONECT      CAI    3 CAE  CAV  HAI
CONECT      CAJ    3 CAF  CAZ  HAJ
CONECT      CAK    3 CAL  CAW  HAK
CONECT      CAL    3 CAK  CAX  HAL
CONECT      CAM    3 NAS  CBA  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    4 CAP  CAY  HAO HAOA
CONECT      CAP    4 C12  CAO  HAP HAPA
CONECT      CAQ    4 C12  CAX  HAQ HAQA
CONECT      NAR    2 CAG  CAZ
CONECT      NAS    2 C15  CAM
CONECT      OAT    2 CAV  CAW
CONECT      OAU    2 C15  CBA
CONECT      CAV    3 CAH  CAI  OAT
CONECT      CAW    3 CAK  CAN  OAT
CONECT      CAX    3 CAL  CAQ  CAY
CONECT      CAY    3 CAN  CAO  CAX
CONECT      CAZ    3 CAJ  NAR  CBA
CONECT      CBA    3 CAM  OAU  CAZ
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
END   
HET    OJ8             52
HETNAM     OJ8 (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](
HETNAM   2 OJ8 5-pyridin-2-yl-1,3-oxazol-2-yl)methanol
FORMUL      OJ8    C25 H22 N2 O3

RESIDUE   OKA    125
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C44  O3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   O5   H71
CONECT      C8     4 C7   C9   O4   O6
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C43
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  O6  H121
CONECT      C13    4 C12  C14  C42 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    4 C15  C17  O7  H161
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20  O7   O8
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  O9  H221
CONECT      C23    4 C22  C24  O8  H231
CONECT      C24    4 C23  C25  O10 H241
CONECT      C25    3 C24  C26  C41
CONECT      C26    4 C25  C27  O9  H261
CONECT      C27    4 C26  C28  O11 H271
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C40 H291
CONECT      C30    4 C29  C31  O12 H301
CONECT      C31    4 C30  C32  C39 H311
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35  O12  O13
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  O13 H381 H382
CONECT      C39    4 C31 H391 H392 H393
CONECT      C40    4 C29 H401 H402 H403
CONECT      C41    3 C25 H411 H412
CONECT      C42    4 C13 H421 H422 H423
CONECT      C43    4 C10 H431 H432 H433
CONECT      C44    4 C2  H441 H442 H443
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C2   HO3
CONECT      O4     2 C4   C8
CONECT      O5     2 C7   HO5
CONECT      O6     2 C8   C12
CONECT      O7     2 C16  C19
CONECT      O8     2 C19  C23
CONECT      O9     2 C22  C26
CONECT      O10    2 C24 HO10
CONECT      O11    2 C27 HO11
CONECT      O12    2 C30  C34
CONECT      O13    2 C34  C38
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT     HO10    1 O10
CONECT     HO11    1 O11
END   
HET    OKA            125
HETSYN     OKA 9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
HETNAM     OKA OKADAIC ACID
FORMUL      OKA    C44 H68 O13

RESIDUE   OKD     82
CONECT      CAA    4 OBC HAA1 HAA2 HAA3
CONECT      OBC    2 CAA  CAL
CONECT      CAL    4 OBC  CAM HAL1 HAL2
CONECT      CAM    4 CAL  OBD HAM1 HAM2
CONECT      OBD    2 CAM  CAN
CONECT      CAN    4 OBD  CAO HAN1 HAN2
CONECT      CAO    4 CAN  OBE HAO1 HAO2
CONECT      OBE    2 CAO  CAP
CONECT      CAP    4 OBE  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  OBF HAQ1 HAQ2
CONECT      OBF    2 CAQ  CAR
CONECT      CAR    4 OBF  CAS HAR1 HAR2
CONECT      CAS    4 CAR  OBG HAS1 HAS2
CONECT      OBG    2 CAS  CAX
CONECT      CAX    4 OBG  CBL HAX1 HAX2
CONECT      CBL    3 CAX  CAI  NAY
CONECT      CAI    3 CBL  NBO  HAI
CONECT      NAY    2 CBL  NAZ
CONECT      NAZ    2 NAY  NBO
CONECT      NBO    3 CAI  NAZ  CAW
CONECT      CAW    4 NBO  CAK HAW1 HAW2
CONECT      CAK    4 CAW  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CB  HAJ1 HAJ2
CONECT      CB     4 CAJ  CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   CBK  H
CONECT      CBK    3 N    OAE  NBB
CONECT      OAE    1 CBK
CONECT      NBB    3 CBK  CBN  HBB
CONECT      CBN    4 NBB  CBJ  CAV  HBN
CONECT      CBJ    3 CBN  OAH  OAD
CONECT      OAH    1 CBJ
CONECT      OAD    2 CBJ  HAD
CONECT      CAV    4 CBN  CAT HAV1 HAV2
CONECT      CAT    4 CAV  CBH HAT1 HAT2
CONECT      CBH    3 CAT  OAF  OAB
CONECT      OAF    1 CBH
CONECT      OAB    2 CBH  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAI    1 CAI
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HBB    1 NBB
CONECT      HBN    1 CBN
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAD    1 OAD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAB    1 OAB
END   
HET    OKD             82
HETNAM     OKD N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1
HETNAM   2 OKD -YL)-1H-1,2,3-TRIAZOL-1-YL]PENTYL}CARBAMOYL)-L-GLUTAMIC
HETNAM   3 OKD  ACID
FORMUL      OKD    C24 H41 N5 O12

RESIDUE   OKH     67
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   C17
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C3   C5   N7
CONECT      N7     3 C6   C8   C11
CONECT      C8     3 N7   N9   C10
CONECT      N9     2 C5   C8
CONECT      C10    3 C8   C20  C24
CONECT      C11    4 N7   C12  C13  H11
CONECT      C12    3 C11  O14  N15
CONECT      C13    4 C11  C25  C29  H13
CONECT      O14    1 C12
CONECT      N15    3 C12  C16 HN15
CONECT      C16    4 N15  C30  C34  H16
CONECT      C17    3 C2   O18  O19
CONECT      O18    2 C17  H18
CONECT      O19    1 C17
CONECT      C20    3 C10  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL35
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C10  C23  H24
CONECT      C25    4 C13  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C13  C28  H29 H29A
CONECT      C30    4 C16  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C16  C33  H34 H34A
CONECT     CL35    1 C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H18    1 O18
END   
HET    OKH             67
HETNAM     OKH 2-(4-chlorophenyl)-1-[(1S)-1-cyclohexyl-2-(cyclohexylam
HETNAM   2 OKH ino)-2-oxoethyl]-1H-benzimidazole-6-carboxylic acid
FORMUL      OKH    C28 H32 Cl1 N3 O3

RESIDUE   OKI     64
CONECT      C1     3 N2   N3   C9
CONECT      N2     3 C1   C5   C6
CONECT      N3     2 C1   C7
CONECT      C4     3 C5   N8   O10
CONECT      C5     4 N2   C4   C11  H5
CONECT      C6     3 N2   C7   C19
CONECT      C7     3 N3   C6   C20
CONECT      N8     3 C4   C15  HN8
CONECT      C9     3 C1   C12  C13
CONECT      O10    1 C4
CONECT      C11    4 C5   C21  C22  H11
CONECT      C12    3 C9   C16  H12
CONECT      C13    3 C9   C17  H13
CONECT      C14    3 C16  C17 CL18
CONECT      C15    4 N8   C23  C24  H15
CONECT      C16    3 C12  C14  H16
CONECT      C17    3 C13  C14  H17
CONECT     CL18    1 C14
CONECT      C19    3 C6   C25  H19
CONECT      C20    3 C7   C26  H20
CONECT      C21    4 C11  C28  H21 H21A
CONECT      C22    4 C11  C27  H22 H22A
CONECT      C23    4 C15  C30  H23 H23A
CONECT      C24    4 C15  C29  H24 H24A
CONECT      C25    3 C19  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      C27    4 C22  C31  H27 H27A
CONECT      C28    4 C21  C31  H28 H28A
CONECT      C29    4 C24  C32  H29 H29A
CONECT      C30    4 C23  C32  H30 H30A
CONECT      C31    4 C27  C28  H31 H31A
CONECT      C32    4 C29  C30  H32 H32A
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    OKI             64
HETNAM     OKI (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-di
HETNAM   2 OKI cyclohexylethanamide
FORMUL      OKI    C27 H32 Cl1 N3 O1

RESIDUE   OKJ     27
CONECT      C1     4 O1   C2   C3   H43
CONECT      O1     2 C1   H41
CONECT      O2     1 C2
CONECT      C2     3 C1   O2   H42
CONECT      C3     4 C1   C4   N1   H3
CONECT      C4     4 C3   C5   H4   H5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O3   C9
CONECT      O3     2 C8   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N1     3 C3   H11  H12
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 O3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 N1
CONECT      H41    1 O1
CONECT      H43    1 C1
CONECT      H12    1 N1
CONECT      H42    1 C2
END   
HET    OKJ             27
HETNAM     OKJ (2S,3S)-3-amino-2-hydroxy-4-(4-hydroxyphenyl)butanal
FORMUL      OKJ    C10 H13 N1 O3

RESIDUE   OL1     50
CONECT      O14    2 C13  H14
CONECT      C13    4 O14  C15  C12  OXT
CONECT      C15    3 C13  O19  N16
CONECT      O19    2 C15  C18
CONECT      C18    3 O19  C20  C17
CONECT      C20    3 C18  C25  N21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  N21  H22
CONECT      N21    2 C20  C22
CONECT      C17    3 C18  N16  H17
CONECT      N16    2 C15  C17
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C3  H71C H72C
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      OXT    2 C13  HXT
CONECT      HXT    1 OXT
CONECT      H14    1 O14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    OL1             50
HETNAM     OL1 7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-
HETNAM   2 OL1 diol
FORMUL      OL1    C21 H24 N2 O3

RESIDUE   OL2     54
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03 H021 H022
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C28
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  C26
CONECT      C07    3 C06  N08  C24
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  C10  C22
CONECT      C10    3 C09  C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    3 C12  O16  C18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C18    3 C15  O19  C21
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C21    3 C10  C18  H21
CONECT      C22    3 C09  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 C07  N23  N25
CONECT      N25    3 C24 H251 H252
CONECT      C26    3 C06  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C04  C27  C29
CONECT      C29    3 C28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  H31
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H05    1 C05
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H27    1 C27
CONECT      H31    1 O31
END   
HET    OL2             54
HETNAM     OL2 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-et
HETNAM   2 OL2 hoxybenzoic acid
FORMUL      OL2    C22 H23 N3 O6

RESIDUE   OLA     54
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    OLA             54
HETNAM     OLA OLEIC ACID
FORMUL      OLA    C18 H34 O2

RESIDUE   OLB     65
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O19    1 C1
CONECT      O20    2 C1   C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  O23  C24  H22
CONECT      O23    2 C22 HO23
CONECT      C24    4 C22  O25  H24 H24A
CONECT      O25    2 C24 HO25
CONECT      C6     4 C5   C7   H16  H17
CONECT      C7     4 C6   C8   H18  H19
CONECT      C8     4 C7   C9   H20 H211
CONECT      C9     3 C8   C10 H221
CONECT      C10    3 C9   C11  H23
CONECT      C11    4 C10 H241  H25  C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     HO25    1 O25
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C7
CONECT      H19    1 C7
CONECT      H20    1 C8
CONECT     H211    1 C8
CONECT     H221    1 C9
CONECT      H23    1 C10
CONECT     H241    1 C11
CONECT      H25    1 C11
CONECT      C12    4 C11  H26  C13  H27
CONECT      H26    1 C12
CONECT      C13    4 C12  C14  H28  H29
CONECT      H27    1 C12
CONECT      C14    4 C13  H30  H31  C15
CONECT      H28    1 C13
CONECT      H29    1 C13
CONECT      H30    1 C14
CONECT      H31    1 C14
CONECT      C15    4 C14  C16  H32  H33
CONECT      C16    4 C15  H34  H35  C17
CONECT      H32    1 C15
CONECT      H33    1 C15
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      C17    4 C16  C18  H36  H37
CONECT      C18    4 C17  H38  H39  H40
CONECT      H36    1 C17
CONECT      H37    1 C17
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H40    1 C18
END   
HET    OLB             65
HETNAM     OLB (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
FORMUL      OLB    C21 H40 O4

RESIDUE   OLC     65
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C10    3 C9   C11  H10
CONECT      C9     3 C10  C8   H9
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C24    4 C22  O25  H24 H24A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C21    4 C22  O20  H21 H21A
CONECT      C1     3 C2   O19  O20
CONECT      C22    4 C24  C21  O23  H22
CONECT      O19    1 C1
CONECT      O25    2 C24 HO25
CONECT      O23    2 C22 HO23
CONECT      O20    2 C21  C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     HO25    1 O25
CONECT     HO23    1 O23
END   
HET    OLC             65
HETSYN     OLC 1-Oleoyl-R-glycerol
HETNAM     OLC (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
FORMUL      OLC    C21 H40 O4

RESIDUE   OLD     35
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    3 CG   CE1  CH
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CD2  CE1
CONECT      CH     4 ND1  C9   HH   HHA
CONECT      CG1    3 CD1  CD3  C9
CONECT      CD1    3 CG1  CE3  HD1
CONECT      CE3    3 CD1  CZ   HE3
CONECT      CD3    3 CG1  CE2  HD3
CONECT      CE2    3 CD3  CZ   HE2
CONECT      CZ     3 CE3  CE2  BR
CONECT      BR     1 CZ
CONECT      C9     3 CH   CG1  O2
CONECT      O2     1 C9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 CH
CONECT      HHA    1 CH
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HD3    1 CD3
CONECT      HE2    1 CE2
CONECT     HOXT    1 OXT
END   
HET    OLD             35
HETNAM     OLD 3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
FORMUL      OLD    C14 H14 Br1 N3 O3

RESIDUE   OLE     21
CONECT      ON     2 CA   HO
CONECT      CA     4 ON   C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      OXT    2 C    HXT
CONECT      HO     1 ON
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HXT    1 OXT
END   
HET    OLE             21
HETNAM     OLE 2-HYDROXY-4-METHYL-PENTANOIC ACID
FORMUL      OLE    C6 H12 O3

RESIDUE   OLF     64
CONECT      N1     3 C2   C4   C7
CONECT      C2     3 N1   N3   C14
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N9   O19
CONECT      C7     4 N1   C6   C23  H7
CONECT      C8     3 C4   C11  H8
CONECT      N9     3 C6   C12  HN9
CONECT      C10    3 C5   C15  H10
CONECT      C11    3 C8   C15  F26
CONECT      C12    3 N9   C18  C21
CONECT      C13    3 C16  O20  O28
CONECT      C14    3 C2   C24  C25
CONECT      C15    3 C10  C11  F27
CONECT      C16    3 C13  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  C33
CONECT      O19    1 C6
CONECT      O20    1 C13
CONECT      C21    3 C12  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C23    4 C7   C34  C35  H23
CONECT      C24    3 C14  C30  H24
CONECT      C25    3 C14  C31  H25
CONECT      F26    1 C11
CONECT      F27    1 C15
CONECT      O28    2 C13  H28
CONECT      C29    3 C30  C31 CL32
CONECT      C30    3 C24  C29  H30
CONECT      C31    3 C25  C29  H31
CONECT     CL32    1 C29
CONECT      C33    4 C18  H33 H33A H33B
CONECT      C34    4 C23  C37  H34 H34A
CONECT      C35    4 C23  C36  H35 H35A
CONECT      C36    4 C35  C38  H36 H36A
CONECT      C37    4 C34  C38  H37 H37A
CONECT      C38    4 C36  C37  H38 H38A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H28    1 O28
END   
HET    OLF             64
HETNAM     OLF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid
HETNAM   2 OLF azol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic ac
HETNAM   3 OLF id
FORMUL      OLF    C29 H26 Cl1 F2 N3 O3

RESIDUE   OLI     54
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    OLI             54
HETNAM     OLI OLEIC ACID
FORMUL      OLI    C18 H34 O2

RESIDUE   OLN     30
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   O2   NH2
CONECT      O2     1 CZ
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H21  H22  H23
CONECT      HA     1 CA
CONECT      HO     1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OLN             30
HETSYN     OLN N-ACETYL-L-CITRULLINE
HETNAM     OLN (S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID
FORMUL      OLN    C8 H15 N3 O4

RESIDUE   OLO     40
CONECT      N      3 C    C7A  C3
CONECT      C      3 N    N1   H
CONECT      N1     2 C    C3A
CONECT      C3A    3 N1   C7A  C1
CONECT      C7A    3 N    C3A  N3
CONECT      C1     3 C3A  N2   N5
CONECT      N2     2 C1   C2
CONECT      C2     3 N2   N3   N4
CONECT      N3     2 C7A  C2
CONECT      C3     4 N    H31  H32  H33
CONECT      N4     3 C2   C4   HN4
CONECT      C4     4 N4   C5   H41  H42
CONECT      C5     4 C4   O    H51  H52
CONECT      O      2 C5   HO
CONECT      N5     3 C1   C6   HN5
CONECT      C6     4 N5   C12  H61  H62
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C7   C11
CONECT      H      1 C
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN4    1 N4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO     1 O
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    OLO             40
HETNAM     OLO OLOMOUCINE
FORMUL      OLO    C15 H18 N6 O1

RESIDUE   OLP     43
CONECT      CAH    3 CAQ  CAR  HAH
CONECT      CAQ    3 CAH  CL   CAF
CONECT      CL     1 CAQ
CONECT      CAF    3 CAQ  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAR    3 CAH  CAG  N6
CONECT      N6     2 CAR  C6
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   CAW  C4
CONECT      CAW    4 N9   CAB  CAA  HAW
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   N2
CONECT      N2     3 C2   CAK  H2
CONECT      CAK    4 N2   CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  OAC HAJ1 HAJ2
CONECT      OAC    2 CAJ  HAC
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      H8     1 C8
CONECT      HAW    1 CAW
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H3     1 N3
CONECT      H2     1 N2
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAC    1 OAC
END   
HET    OLP             43
HETNAM     OLP 2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYL
HETNAM   2 OLP PURINE
FORMUL      OLP    C16 H19 Cl1 N6 O1

RESIDUE   OLT     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   CD1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 OG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    OLT             20
HETNAM     OLT O-METHYL-L-THREONINE
FORMUL      OLT    C5 H11 N1 O3

RESIDUE   OLU     22
CONECT      O6'    1 C4'
CONECT      C4'    3 O6'  N3'  C5'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  S1'  C2
CONECT      S1'    2 C2'  C5'
CONECT      C5'    4 C4'  S1' H5'1 H5'2
CONECT      C2     3 C2'  S1   N3
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C4     3 C5   N3   C9
CONECT      N3     2 C2   C4
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   O7
CONECT      O7     2 C7   HO7
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO7    1 O7
END   
HET    OLU             22
HETSYN     OLU OXYLUCIFERIN
HETNAM     OLU 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-O
HETNAM   2 OLU NE
FORMUL      OLU    C10 H6 N2 O2 S2

RESIDUE   OLZ     22
CONECT      OXT    2 C   HOXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   HNA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   CD
CONECT      CD     4 OG   CE   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      NZ     3 CE   HNZ HNZA
CONECT     HOXT    1 OXT
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HNZ    1 NZ
CONECT     HNZA    1 NZ
END   
HET    OLZ             22
HETNAM     OLZ O-(2-aminoethyl)-L-serine
FORMUL      OLZ    C5 H12 N2 O3

RESIDUE   OM1     58
CONECT      C15    3 C16  C14  H15
CONECT      C16    3 C15  C17  H16
CONECT      C14    3 C15  C13  H14
CONECT      C17    3 C16  C18  H17
CONECT      C23    3 C24  C22  H23
CONECT      C6     3 C7   C5   H6
CONECT      C10    3 C9   C5   H10
CONECT      C24    3 C23  C25  H24
CONECT      C7     3 C6   C8   H7
CONECT      C9     3 C10  C8   H9
CONECT      C13    3 C14  C18  C2
CONECT      C30    3 C22  C29  C31
CONECT      C5     3 C6   C10  C4
CONECT      C18    3 C17  C13  C19
CONECT      C22    3 C23  C30  C21
CONECT      C25    3 C24  C29  O26
CONECT      C29    3 C30  C25  O28
CONECT      C8     3 C7   C9   O11
CONECT      C2     3 C13  N3   O1
CONECT      C31    3 C30  O33  O32
CONECT      C27    4 O26  O28 H271 H272
CONECT      C12    4 O11 H121 H122 H123
CONECT      C4     4 C5   N3  H41C H42C
CONECT      C19    4 C18  N20 H191 H192
CONECT      C21    4 C22  N20 H211 H212
CONECT      N3     3 C2   C4   H3
CONECT      N20    4 C19  C21  H20 H220
CONECT      O33    2 C31  H33
CONECT      O1     1 C2
CONECT      O32    1 C31
CONECT      O26    2 C25  C27
CONECT      O28    2 C29  C27
CONECT      O11    2 C8   C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H3     1 N3
CONECT      H33    1 O33
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H20    1 N20
CONECT     H220    1 N20
END   
HET    OM1             58
HETNAM     OM1 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYP
HETNAM   2 OM1 HENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM
FORMUL      OM1    C25 H25 N2 O6 1+

RESIDUE   OM2     56
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C19
CONECT      C10    3 C5   C8   C20
CONECT      C11    3 C6   C12  O28
CONECT      C12    3 C8   C11  O29
CONECT      C13    3 C7   N23  O26
CONECT      C14    3 C8   O25  O27
CONECT      C15    4 O28  O29 H151 H152
CONECT      C16    4 C21 H161 H162 H163
CONECT      C17    4 C22 H171 H172 H173
CONECT      C18    4 N24 H181 H182 H183
CONECT      C19    4 C9   N24 H191 H192
CONECT      C20    4 C10  N24 H201 H202
CONECT      C21    4 C16  C22 H211 H212
CONECT      C22    4 C17  C21  N23  H22
CONECT      N23    3 C13  C22  H23
CONECT      N24    4 C18  C19  C20 H224
CONECT      O25    1 C14
CONECT      O26    1 C13
CONECT      O27    2 C14  H27
CONECT      O28    2 C11  C15
CONECT      O29    2 C12  C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 N23
CONECT      H27    1 O27
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H224    1 N24
END   
HET    OM2             56
HETNAM     OM2 (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CA
HETNAM   2 OM2 RBOXY-1,3-BENZODIOXOL-5-YL)METHYL]-METHYL-AZANIUM
FORMUL      OM2    C22 H27 N2 O5 1+

RESIDUE   OM3     63
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C13
CONECT      C8     3 C10  C12  C14
CONECT      C9     3 C4   C7   C23
CONECT      C10    3 C5   C8   C24
CONECT      C11    3 C6   C12  O31
CONECT      C12    3 C8   C11  O32
CONECT      C13    3 C7   N26  O29
CONECT      C14    3 C8   O28  O30
CONECT      C15    4 C16  C17 H151 H152
CONECT      C16    4 C15  C18 H161 H162
CONECT      C17    4 C15  C19 H171 H172
CONECT      C18    4 C16  C21 H181 H182
CONECT      C19    4 C17  C21 H191 H192
CONECT      C20    4 O31  O32 H201 H202
CONECT      C21    4 C18  C19  C25  H21
CONECT      C22    4 N27 H221 H222 H223
CONECT      C23    4 C9   N27 H231 H232
CONECT      C24    4 C10  N27 H241 H242
CONECT      C25    4 C21  N26 H251 H252
CONECT      N26    3 C13  C25  H26
CONECT      N27    4 C22  C23  C24 H227
CONECT      O28    2 C14  H28
CONECT      O29    1 C13
CONECT      O30    1 C14
CONECT      O31    2 C11  C20
CONECT      O32    2 C12  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 N26
CONECT      H28    1 O28
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H227    1 N27
END   
HET    OM3             63
HETNAM     OM3 (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHE
HETNAM   2 OM3 XYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM
FORMUL      OM3    C25 H31 N2 O5 1+

RESIDUE   OMB      4
CONECT      O      1 C
CONECT      C      3 O    HC1  HC2
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    OMB              4
HETNAM     OMB OXYMETHYLENE BRIDGING GROUP
FORMUL      OMB    C1 H2 O1

RESIDUE   OMC     38
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    OMC             38
HETNAM     OMC O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE
FORMUL      OMC    C10 H16 N3 O8 P1

RESIDUE   OMD     20
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  O6'
CONECT      O6'    2 C6'  HO6
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      HO6    1 O6'
CONECT      HO2    1 O2
END   
HET    OMD             20
HETSYN     OMD HOMOGENTISIC ACID
HETNAM     OMD 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
FORMUL      OMD    C8 H8 O4

RESIDUE   OME      5
CONECT      O1     1 C1
CONECT      C1     4 O1   H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OME              5
HETNAM     OME METHOXY GROUP
FORMUL      OME    C1 H3 O1

RESIDUE   OMG     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    OMG             41
HETNAM     OMG O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE
FORMUL      OMG    C11 H16 N5 O8 P1

RESIDUE   OMH     22
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   P
CONECT      P      4 OG   O3   O2   O1
CONECT      O3     2 P    HO3
CONECT      O2     1 P
CONECT      O1     2 P    C31
CONECT      C31    4 O1   H31 H31A H31B
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB     1 CB
CONECT      HBA    1 CB
xxCONECT      HO3    1 O3
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      HXT    1 OXT
END   
HET    OMH             22
HETNAM     OMH O-[(S)-hydroxy(methoxy)phosphoryl]-L-serine
FORMUL      OMH    C4 H10 N1 O6 P1

RESIDUE   OMK     61
CONECT      N1     3 C2   C4   C7
CONECT      C2     3 N1   N3   C12
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N9   O15
CONECT      C7     4 N1   C6   C17  H7
CONECT      C8     3 C4   C11  H8
CONECT      N9     3 C6   C14  HN9
CONECT      C10    3 C5   C13  H10
CONECT      C11    3 C8   C13  F20
CONECT      C12    3 C2   C18  C19
CONECT      C13    3 C10  C11  F21
CONECT      C14    3 N9   C16  C26
CONECT      O15    1 C6
CONECT      C16    3 C14  C27  C28
CONECT      C17    4 C7   C29  C30  H17
CONECT      C18    3 C12  C24  H18
CONECT      C19    3 C12  C23  H19
CONECT      F20    1 C11
CONECT      F21    1 C13
CONECT      C22    3 C23  C24 CL25
CONECT      C23    3 C19  C22  H23
CONECT      C24    3 C18  C22  H24
CONECT     CL25    1 C22
CONECT      C26    3 C14  C31  H26
CONECT      C27    4 C16  H27 H27A H27B
CONECT      C28    3 C16  C32  H28
CONECT      C29    4 C17  C34  H29 H29A
CONECT      C30    4 C17  C33  H30 H30A
CONECT      C31    3 C26  C32  H31
CONECT      C32    3 C28  C31  H32
CONECT      C33    4 C30  C35  H33 H33A
CONECT      C34    4 C29  C35  H34 H34A
CONECT      C35    4 C33  C34  H35 H35A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
END   
HET    OMK             61
HETNAM     OMK (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol
HETNAM   2 OMK -1-yl]-2-cyclohexyl-N-(2-methylphenyl)ethanamide
FORMUL      OMK    C28 H26 Cl1 F2 N3 O1

RESIDUE   OMM     61
CONECT      N1     3 C2   C4   C7
CONECT      C2     3 N1   N3   C14
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C10
CONECT      C6     3 C7   N9   O19
CONECT      C7     4 N1   C6   C23  H7
CONECT      C8     3 C4   C11  H8
CONECT      N9     3 C6   C12  HN9
CONECT      C10    3 C5   C15  H10
CONECT      C11    3 C8   C15  F26
CONECT      C12    3 N9   C17  C21
CONECT      C13    3 C16  O20  O29
CONECT      C14    3 C2   C24  C25
CONECT      C15    3 C10  C11  F27
CONECT      C16    3 C13  C18  C22
CONECT      C17    3 C12  C18  F28
CONECT      C18    3 C16  C17  H18
CONECT      O19    1 C6
CONECT      O20    1 C13
CONECT      C21    3 C12  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C23    4 C7   C34  C35  H23
CONECT      C24    3 C14  C32  H24
CONECT      C25    3 C14  C31  H25
CONECT      F26    1 C11
CONECT      F27    1 C15
CONECT      F28    1 C17
CONECT      O29    2 C13  H29
CONECT      C30    3 C31  C32 CL33
CONECT      C31    3 C25  C30  H31
CONECT      C32    3 C24  C30  H32
CONECT     CL33    1 C30
CONECT      C34    4 C23  C37  H34 H34A
CONECT      C35    4 C23  C36  H35 H35A
CONECT      C36    4 C35  C38  H36 H36A
CONECT      C37    4 C34  C38  H37 H37A
CONECT      C38    4 C36  C37  H38 H38A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H29    1 O29
END   
HET    OMM             61
HETNAM     OMM 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid
HETNAM   2 OMM azol-1-yl]-2-cyclohexylacetyl}amino)-3-fluorobenzoic ac
HETNAM   3 OMM id
FORMUL      OMM    C28 H23 Cl1 F3 N3 O3

RESIDUE   OMN     28
CONECT      C1     4 N1  H11A  H12  H13
CONECT      N1     3 C1   N2   C4
CONECT      N2     2 N1   C2
CONECT      C2     3 N2   C3   C6
CONECT      C3     3 C2   BR1  C4
CONECT      BR1    1 C3
CONECT      C4     3 N1   C3   C5
CONECT      C5     4 C4   F1   F2   F3
CONECT      F1     1 C5
CONECT      F2     1 C5
CONECT      F3     1 C5
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   O1   O2
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      C10    3 C8   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  F4
CONECT      F4     1 C12
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H7     1 C7
CONECT      HO1    1 O1
CONECT      H11    1 C11
END   
HET    OMN             28
HETNAM     OMN 4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METH
HETNAM   2 OMN YL-5-TRIFLUOROMETHYL-PYRAZOL
FORMUL      OMN    C12 H6 Br1 Cl1 F4 N2 O2

RESIDUE   OMO      6
CONECT      OM1    1 MO
CONECT      MO     3 OM1  OR1  OM2
CONECT      OR1    2 MO   HO1
CONECT      OM2    2 MO   HO2
CONECT      HO1    1 OR1
CONECT      HO2    1 OM2
END   
HET    OMO              6
HETNAM     OMO MO(VI)(=O)(OH)2 CLUSTER
FORMUL      OMO    H2 Mo1 O3 6+

RESIDUE   OMP     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      HO7    1 O72
END   
HET    OMP             37
HETNAM     OMP OROTIDINE-5'-MONOPHOSPHATE
FORMUL      OMP    C10 H13 N2 O11 P1

RESIDUE   OMT     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     4 CG   CE   OD1  OD2
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OD1    1 SD
CONECT      OD2    1 SD
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    OMT             22
HETNAM     OMT S-DIOXYMETHIONINE
FORMUL      OMT    C5 H11 N1 O4 S1

RESIDUE   OMU     37
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CM2
CONECT      CM2    4 O2' HM21 HM22 HM23
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    OMU             37
HETNAM     OMU O2'-METHYLURIDINE 5'-MONOPHOSPHATE
FORMUL      OMU    C10 H15 N2 O9 P1

RESIDUE   OMX     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OC   CG   HB
CONECT      OC     2 CB   HC
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HC     1 OC
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    OMX             25
HETNAM     OMX (betaR)-beta-hydroxy-L-Tyrosine
FORMUL      OMX    C9 H11 N1 O4

RESIDUE   OMY     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      OCZ    2 CZ   HCZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CE1    3 CZ   CD1  CL
CONECT      CZ     3 OCZ  CE2  CE1
CONECT      CG     3 CD2  CD1  CB
CONECT      CD2    3 CE2  CG   HD2
CONECT      CD1    3 CE1  CG   HD1
CONECT      CB     4 CA   CG   ODE  HB
CONECT      CL     1 CE1
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      ODE    2 CB   HDE
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HCZ    1 OCZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HDE    1 ODE
END   
HET    OMY             25
HETNAM     OMY (betaR)-3-chloro-beta-hydroxy-L-tyrosine
FORMUL      OMY    C9 H10 Cl1 N1 O4

RESIDUE   OMZ     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OC   CG   HB
CONECT      OC     2 CB   HC
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CL   CZ
CONECT      CL     1 CE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HC     1 OC
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    OMZ             25
HETNAM     OMZ (betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE
FORMUL      OMZ    C9 H10 Cl1 N1 O4

RESIDUE   ON0     98
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBT
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CBP
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CBP
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CBC  HAO
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CBC    3 CAO  CAP  CBP
CONECT      CBP    4 O4   O6   CBC  HBP
CONECT      CBD    4 CAT  CBI  NAB  HBD
CONECT      CAT    4 CBD  CBE  HAT HATA
CONECT      CBE    4 CAT  CBT  NAC  HBE
CONECT      CBT    4 O1   CBE  CBW  HBT
CONECT      CBW    4 CBT  CBI  O1'  HBW
CONECT      CBI    4 CBD  CBW  OAH  HBI
CONECT      NAB    3 CBD HNAC HNAD
CONECT      NAC    3 CBE HNAE HNAF
CONECT      O1'    2 CBW  C1'
CONECT      OAH    2 CBI HOAH
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O1'  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  CBQ
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CBM    4 OAV  CBJ  CAQ  HBM
CONECT      OAV    2 CBM  CBQ
CONECT      CBQ    4 O3'  OAV  CBF  HBQ
CONECT      CBF    4 CBQ  NAD  CBH  HBF
CONECT      NAD    3 CBF HNAG HNAH
CONECT      CBH    4 CBF  OAG  CBJ  HBH
CONECT      OAG    2 CBH HOAG
CONECT      CBJ    4 CBM  CBH  OAI  HBJ
CONECT      OAI    2 CBJ HOAI
CONECT      CAQ    4 CBM  NAA  HAQ HAQA
CONECT      NAA    3 CAQ HNAA HNAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HBP    1 CBP
CONECT      HBD    1 CBD
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBE    1 CBE
CONECT      HBT    1 CBT
CONECT      HBW    1 CBW
CONECT      HBI    1 CBI
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAC
CONECT     HOAH    1 OAH
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HBM    1 CBM
CONECT      HBQ    1 CBQ
CONECT      HBF    1 CBF
CONECT     HNAG    1 NAD
CONECT     HNAH    1 NAD
CONECT      HBH    1 CBH
CONECT     HOAG    1 OAG
CONECT      HBJ    1 CBJ
CONECT     HOAI    1 OAI
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    ON0             98
HETNAM     ON0 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d
HETNAM   2 ON0 ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3
HETNAM   3 ON0 -hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-al
HETNAM   4 ON0 pha-D-glucopyranoside
FORMUL      ON0    C30 H49 N5 O14

RESIDUE   ON1     28
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C8   C9
CONECT      O1     2 C10  H71
CONECT      CL1    1 C3
CONECT      C2     3 C1   CL2  C3
CONECT      N2     2 C8   C11
CONECT      O2     2 C11  H8
CONECT      CL2    1 C2
CONECT      C3     3 CL1  C2   C4
CONECT      O3     2 C12  HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     1 C12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 N1   N2   C7
CONECT      C9     3 N1   C10  C12
CONECT      C10    3 O1   C9   C11
CONECT      C11    3 N2   O2   C10
CONECT      C12    3 O3   O4   C9
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H71    1 O1
CONECT      H8     1 O2
END   
HET    ON1             28
HETNAM     ON1 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carbox
HETNAM   2 ON1 ylic acid
FORMUL      ON1    C12 H8 Cl2 N2 O4

RESIDUE   ONA     64
CONECT      CA7    4 NA1 HA71 HA72 HA73
CONECT      NA1    3 CA7  CA6  HA1
CONECT      CA6    3 NA1  CA5  CA1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  CA1  HA2
CONECT      CA1    3 CA6  CA2  CA
CONECT      CA     3 CA1  OA   O3'
CONECT      OA     1 CA
CONECT      O3'    2 CA   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1B    2 PB   PG
CONECT      PG     4 O1B  O3G  O1G  O2G
CONECT      O3G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   H2G
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
CONECT      HA1    1 NA1
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HA2    1 CA2
CONECT      H3'    1 C3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    ONA             64
HETSYN     ONA 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHA
HETSYN   2 ONA TE
HETNAM     ONA 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGE
HETNAM   2 ONA N TRIPHOSPHATE)
FORMUL      ONA    C18 H23 N6 O14 P3

RESIDUE   ONB     26
CONECT      CAA    3 CAC  CAE  HAA
CONECT      CAB    3 CAD  CAF  HAB
CONECT      CAC    3 CAA  CAG  HAC
CONECT      CAD    3 CAB  CAH  HAD
CONECT      CAE    3 CAA  CAL  HAE
CONECT      CAF    3 CAB  CAM  HAF
CONECT      CAG    3 CAC  CAN  HAG
CONECT      CAH    3 CAD  CAO  HAH
CONECT      CAI    3 CAJ  CAL  HAI
CONECT      CAJ    3 CAI  CAM  HAJ
CONECT      NAK    3 CAN  CAO HNAK
CONECT      CAL    3 CAE  CAI  CAN
CONECT      CAM    3 CAF  CAJ  CAO
CONECT      CAN    3 CAG  NAK  CAL
CONECT      CAO    3 CAH  NAK  CAM
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HNAK    1 NAK
END   
HET    ONB             26
HETNAM     ONB 5H-dibenzo[b,f]azepine
FORMUL      ONB    C14 H11 N1

RESIDUE   ONE     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      O3'    2 C3'  HO3
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HO3    1 O3'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    ONE             34
HETNAM     ONE 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE
FORMUL      ONE    C10 H14 N1 O8 P1

RESIDUE   ONH     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   OZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OZ     2 NE   HOZ
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOXT    1 OXT
CONECT      HOZ    1 OZ
CONECT      HNE    1 NE
END   
HET    ONH             22
HETNAM     ONH N~5~-hydroxy-L-ornithine
FORMUL      ONH    C5 H12 N2 O3

RESIDUE   ONL     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OD   CE
CONECT      OD     1 CD
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    ONL             21
HETNAM     ONL 5-OXO-L-NORLEUCINE
FORMUL      ONL    C6 H11 N1 O3

RESIDUE   ONM     65
CONECT      CA7    4 NA1 HA71 HA72 HA73
CONECT      NA1    3 CA7  CA6  HA1
CONECT      CA6    3 NA1  CA5  CA1
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA3  CA1  HA2
CONECT      CA1    3 CA6  CA2  CA
CONECT      CA     3 CA1  OA   O3'
CONECT      OA     1 CA
CONECT      O3'    2 CA   C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O3A  O2A  O1A
CONECT      O3A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O1A    2 PA   PB
CONECT      PB     4 O1A  O3B  O2B  O1B
CONECT      O3B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1B    2 PB   PG
CONECT      PG     4 O1B  O2G  O3G  O1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      O1G    2 PG   H1G
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA73    1 CA7
CONECT      HA1    1 NA1
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HA2    1 CA2
CONECT      H3'    1 C3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3G    1 O3G
xxCONECT      H1G    1 O1G
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    ONM             65
HETNAM     ONM 3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
FORMUL      ONM    C18 H23 N6 O15 P3

RESIDUE   ONO     70
CONECT      O32    1 C30
CONECT      C30    3 O32  N31  C24
CONECT      N31    3 C30  C34  H31
CONECT      C34    4 N31  C66  C35  H34
CONECT      C66    3 C34  O67  H66
CONECT      O67    1 C66
CONECT      C35    4 C34  C62  C37  C36
CONECT      C62    4 C35 H621 H622 H623
CONECT      C37    4 C35 H371 H372 H373
CONECT      C36    4 C35 H361 H362 H363
CONECT      C24    3 C30  C23  C25
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C21
CONECT      C27    3 C26  O29  O28
CONECT      O29    2 C27  H29
CONECT      O28    1 C27
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  C15
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  O44  N16
CONECT      O44    2 C17  C58
CONECT      C58    4 O44 H581 H582 H583
CONECT      N16    2 C17  C15
CONECT      C15    3 C20  N16  C13
CONECT      C13    3 C15  O14  N7
CONECT      O14    1 C13
CONECT      N7     3 C13  C1   HN7
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C8   C3
CONECT      C8     4 C4   N10  N9   H8
CONECT      N10    3 C8  H101 H102
CONECT      N9     3 C8  HN91 HN92
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H31    1 N31
CONECT      H34    1 C34
CONECT      H66    1 C66
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H29    1 O29
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    ONO             70
HETNAM     ONO 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHO
HETNAM   2 ONO XYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]
HETNAM   3 ONO CARBONYL}BENZOIC ACID
FORMUL      ONO    C28 H31 N5 O6

RESIDUE   ONP     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   N2
CONECT      N2     3 C2   O2A  O2B
CONECT      O2A    1 N2
CONECT      O2B    1 N2
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    ONP             36
HETNAM     ONP O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 ONP DE
FORMUL      ONP    C8 H11 Be1 F3 N2 O9 P2 1-

RESIDUE   ONZ     25
CONECT      C10    3 C9   C11  H1
CONECT      C9     3 C10  C8   H2
CONECT      C11    3 C10  C12  H3
CONECT      C8     3 C9   C16  C6
CONECT      C12    3 C11  C16  O13
CONECT      C16    3 C8   C12  O15
CONECT      C6     3 C8   N5   O7
CONECT      C2     3 C4   O3   O1
CONECT      C14    4 O13  O15  H4   H5
CONECT      C4     4 C2   N5   H6   H7
CONECT      N5     3 C6   C4   H8
CONECT      O3     1 C2
CONECT      O7     1 C6
CONECT      O1     2 C2   H9
CONECT      O13    2 C12  C14
CONECT      O15    2 C16  C14
CONECT      H1     1 C10
CONECT      H2     1 C9
CONECT      H3     1 C11
CONECT      H4     1 C14
CONECT      H5     1 C14
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N5
CONECT      H9     1 O1
END   
HET    ONZ             25
HETNAM     ONZ 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid
FORMUL      ONZ    C10 H9 N1 O5

RESIDUE   OOA     25
CONECT      C1     3 C2   O3   O31
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      O1     1 C3
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      O3     1 C1
CONECT      O31    2 C1   HO'
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      HO'    1 O31
END   
HET    OOA             25
HETNAM     OOA 3-OXOOCTANOIC ACID
FORMUL      OOA    C8 H14 O3

RESIDUE   OOF     61
CONECT      N1     3 C2   C4   C7
CONECT      C2     3 N1   N3   C12
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   C8
CONECT      C5     3 N3   C4   C9
CONECT      C6     3 C7   N10  O15
CONECT      C7     4 N1   C6   C18  H7
CONECT      C8     3 C4   C11  H8
CONECT      C9     3 C5   C13  H9
CONECT      N10    3 C6   C21 HN10
CONECT      C11    3 C8   C13  F24
CONECT      C12    3 C2   C19  C20
CONECT      C13    3 C9   C11  F25
CONECT      C14    3 C16  O17  O26
CONECT      O15    1 C6
CONECT      C16    3 C14  C22  C23
CONECT      O17    1 C14
CONECT      C18    4 C7   C33  C34  H18
CONECT      C19    3 C12  C30  H19
CONECT      C20    3 C12  C31  H20
CONECT      C21    3 N10  C28  C29
CONECT      C22    3 C16  C28  H22
CONECT      C23    3 C16  C29  H23
CONECT      F24    1 C11
CONECT      F25    1 C13
CONECT      O26    2 C14  H26
CONECT      C27    3 C30  C31 CL32
CONECT      C28    3 C21  C22  H28
CONECT      C29    3 C21  C23  H29
CONECT      C30    3 C19  C27  H30
CONECT      C31    3 C20  C27  H31
CONECT     CL32    1 C27
CONECT      C33    4 C18  C36  H33 H33A
CONECT      C34    4 C18  C35  H34 H34A
CONECT      C35    4 C34  C37  H35 H35A
CONECT      C36    4 C33  C37  H36 H36A
CONECT      C37    4 C35  C36  H37 H37A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H26    1 O26
END   
HET    OOF             61
HETNAM     OOF 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid
HETNAM   2 OOF azol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
FORMUL      OOF    C28 H24 Cl1 F2 N3 O3

RESIDUE   OOK     61
CONECT      N1     3 C2   C4   C9
CONECT      C2     3 N1   N3   C17
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   C10
CONECT      C5     3 N3   C4   C14
CONECT      C6     3 N7   C9   O21
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   C11  C12
CONECT      C9     4 N1   C6   C23  H9
CONECT      C10    3 C4   C16  H10
CONECT      C11    3 C8   C20  F27
CONECT      C12    3 C8   C19  F26
CONECT      C13    3 C15  C19  C20
CONECT      C14    3 C5   C18  H14
CONECT      C15    3 C13  O22  O30
CONECT      C16    3 C10  C18  F28
CONECT      C17    3 C2   C24  C25
CONECT      C18    3 C14  C16  F29
CONECT      C19    3 C12  C13  H19
CONECT      C20    3 C11  C13  H20
CONECT      O21    1 C6
CONECT      O22    1 C15
CONECT      C23    4 C9   C35  C36  H23
CONECT      C24    3 C17  C33  H24
CONECT      C25    3 C17  C32  H25
CONECT      F26    1 C12
CONECT      F27    1 C11
CONECT      F28    1 C16
CONECT      F29    1 C18
CONECT      O30    2 C15  H30
CONECT      C31    3 C32  C33 CL34
CONECT      C32    3 C25  C31  H32
CONECT      C33    3 C24  C31  H33
CONECT     CL34    1 C31
CONECT      C35    4 C23  C37  H35 H35A
CONECT      C36    4 C23  C38  H36 H36A
CONECT      C37    4 C35  C39  H37 H37A
CONECT      C38    4 C36  C39  H38 H38A
CONECT      C39    4 C37  C38  H39 H39A
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H30    1 O30
END   
HET    OOK             61
HETNAM     OOK 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimid
HETNAM   2 OOK azol-1-yl]-2-cyclohexylacetyl}amino)-3,5-difluorobenzoi
HETNAM   3 OOK c acid
FORMUL      OOK    C28 H22 Cl1 F4 N3 O3

RESIDUE   OOP     82
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     3 C4A  C5A  HN5
CONECT      C6     3 C7   C5A  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      PA     4 O11  O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4A
CONECT      N10    3 C1'  C10  C9A
CONECT      C11    4 O11  C12  H11 H11A
CONECT      O11    2 PA   C11
CONECT      C12    4 C11  C16  H12 H12A
CONECT      C13    4 C14  C16  C4A  H13
CONECT      C14    4 C13  O15  H14 H14A
CONECT      C15    3 C16  H15 H15A
CONECT      O15    2 C14 HO15
CONECT      C16    3 C12  C13  C15
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4A    4 C4   N5   C10  C13
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    3 N5   C6   C9A
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      C9A    3 C9   N10  C5A
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO15    1 O15
xxCONECT     HO1A    1 O1A
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
END   
HET    OOP             82
HETNAM     OOP 1-deoxy-1-[(4aR)-4a-[(2R)-1-hydroxy-5-{[(S)-hydroxy(pho
HETNAM   2 OOP sphonooxy)phosphoryl]oxy}-3-methylidenepentan-2-yl]-7,8
HETNAM   3 OOP -dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin
HETNAM   4 OOP -10(2H)-yl]-5-O-phosphono-D-ribitol
FORMUL      OOP    C23 H35 N4 O17 P3

RESIDUE   OP2     44
CONECT      O6     2 C12  H6
CONECT      C12    3 O6   C11  OBC
CONECT      C11    4 C12  O5  H111 H112
CONECT      O5     2 C11  C10
CONECT      C10    4 O5   C9  H101 H102
CONECT      C9     4 C10  O4  H91C H92C
CONECT      O4     2 C9   C8
CONECT      C8     4 O4   C7  H81C H82C
CONECT      C7     4 C8   O3  H71C H72C
CONECT      O3     2 C7   C6
CONECT      C6     4 O3   C5  H61C H62C
CONECT      C5     4 C6   O2  H51C H52C
CONECT      O2     2 C5   C4
CONECT      C4     4 O2   C3  H41C H42C
CONECT      C3     4 C4   O1  H31C H32C
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1  H21C H22C
CONECT      C1     4 C2   OXT H11C H12C
CONECT      OBC    1 C12
CONECT      OXT    2 C1   HXT
CONECT      H6     1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HXT    1 OXT
END   
HET    OP2             44
HETNAM     OP2 2-[2-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethoxy]e
HETNAM   2 OP2 thoxy]ethanoic acid
FORMUL      OP2    C12 H24 O8

RESIDUE   OPA     27
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 O17
CONECT      H19    1 N19
CONECT      H22    1 O22
END   
HET    OPA             27
HETNAM     OPA 2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CA
HETNAM   2 OPA RBOXYLIC ACID
FORMUL      OPA    C10 H9 N1 O6 S1

RESIDUE   OPB     44
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C11  C7   N1
CONECT      C7     3 C8   C6   H7
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C4  H181 H182
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C4   O3
CONECT      C4     4 C18  C3   C5   H4
CONECT      C5     3 C4   N1   O5
CONECT      N1     3 C6   N2   C5
CONECT      O3     1 C3
CONECT      O5     1 C5
CONECT      O9     2 C9   H9
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H4     1 C4
CONECT      H9     1 O9
END   
HET    OPB             44
HETSYN     OPB OXYPHENBUTAZONE
HETNAM     OPB 4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DI
HETNAM   2 OPB ONE
FORMUL      OPB    C19 H20 N2 O3

RESIDUE   OPC    142
CONECT      CBF    4 CBE HBF1 HBF2 HBF3
CONECT      CBE    4 CBF  CBD HBE1 HBE2
CONECT      CBD    4 CBE  CBC HBD1 HBD2
CONECT      CBC    4 CBD  CBB HBC1 HBC2
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAW  CAU  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    3 CAP  OAD  OAN
CONECT      OAD    1 CAO
CONECT      OAN    2 CAO  CAM
CONECT      CAM    4 OAN  CAL  CAC  CBI
CONECT      CAL    4 CAM  OAK HAL1 HAL2
CONECT      OAK    2 CAL  PAJ
CONECT      PAJ    4 OAK  OBH  OAB  OAI
CONECT      OBH    2 PAJ  HBH
CONECT      OAB    1 PAJ
CONECT      OAI    2 PAJ  CAH
CONECT      CAH    4 OAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  NAF HAG1 HAG2
CONECT      NAF    4 CAG  CAE  CBG  CAA
CONECT      CAE    4 NAF HAE1 HAE2 HAE3
CONECT      CBG    4 NAF HBG1 HBG2 HBG3
CONECT      CAA    4 NAF HAA1 HAA2 HAA3
CONECT      CAC    4 CAM HAC1 HAC2 HAC3
CONECT      CBI    4 CAM  OBJ HBI1 HBI2
CONECT      OBJ    2 CBI  CBK
CONECT      CBK    3 OBJ  OCC  CBL
CONECT      OCC    1 CBK
CONECT      CBL    4 CBK  CBM HBL1 HBL2
CONECT      CBM    4 CBL  CBN HBM1 HBM2
CONECT      CBN    4 CBM  CBO HBN1 HBN2
CONECT      CBO    4 CBN  CBP HBO1 HBO2
CONECT      CBP    4 CBO  CBQ HBP1 HBP2
CONECT      CBQ    4 CBP  CBR HBQ1 HBQ2
CONECT      CBR    3 CBQ  CBS  HBR
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBT    4 CBS  CBU HBT1 HBT2
CONECT      CBU    4 CBT  CBV HBU1 HBU2
CONECT      CBV    4 CBU  CBW HBV1 HBV2
CONECT      CBW    4 CBV  CBX HBW1 HBW2
CONECT      CBX    4 CBW  CBY HBX1 HBX2
CONECT      CBY    4 CBX  CBZ HBY1 HBY2
CONECT      CBZ    4 CBY  CCA HBZ1 HBZ2
CONECT      CCA    4 CBZ  CCB HCA1 HCA2
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBF3    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
xxCONECT      HBH    1 OBH
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBG3    1 CBG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
END   
HET    OPC            142
HETSYN     OPC DIOLEOYL-PHOSPHATIDYLCHOLINE
HETNAM     OPC (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-
HETNAM   2 OPC 8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN
HETNAM   3 OPC -1-AMINIUM 4-OXIDE
FORMUL      OPC    C45 H87 N1 O8 P1 1+

RESIDUE   OPD     49
CONECT      C8     3 C7   C9   H81
CONECT      C7     3 C8   C6   H71
CONECT      C5     4 C1   C4   C6   H51
CONECT      C1     3 C5   O6   C2
CONECT      O6     1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     4 C5   C3   C11  H41
CONECT      C11    4 C4   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O20  O19
CONECT      O20    2 C18 H201
CONECT      O19    1 C18
CONECT      C6     4 C7   C5   H61  H62
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT      H51    1 C5
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 O20
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    OPD             49
HETSYN     OPD 9R,13R-OPDA
HETNAM     OPD 9R,13R-12-OXOPHYTODIENOIC ACID
FORMUL      OPD    C18 H28 O3

RESIDUE   OPE     16
CONECT      CA     4 CB   O4   HA1  HA2
CONECT      CB     4 CA   N    HB1  HB2
CONECT      O1     2 P    HO1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      O4     2 CA   P
CONECT      N      3 CB   HN1  HN2
CONECT      P      4 O1   O2   O3   O4
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    OPE             16
HETSYN     OPE COLAMINE PHOSPHORIC ACID
HETNAM     OPE PHOSPHORIC ACID MONO-(2-AMINO-ETHYL) ESTER
FORMUL      OPE    C2 H8 N1 O4 P1

RESIDUE   OPG     24
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O8   C7   C6
CONECT      O8     2 C5   C6
CONECT      C7     4 C5   O7   H71  H72
CONECT      C6     4 C1   C5   O8   H6
CONECT      O7     2 C7   HO7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO7    1 O7
END   
HET    OPG             24
HETNAM     OPG OXIRANPSEUDOGLUCOSE
FORMUL      OPG    C7 H12 O5

RESIDUE   OPH     25
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   O
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 CA   HO
CONECT      OS     2 C    CS
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT      HO     1 OP
END   
HET    OPH             25
HETNAM     OPH 2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER
FORMUL      OPH    C10 H12 O3

RESIDUE   OPI     54
CONECT      OP1    2 CP2  HP1
CONECT      CP2    4 OP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  NP4 HP31 HP32
CONECT      NP4    3 CP3  CP5  HP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  NP8 HP71 HP72
CONECT      NP8    3 CP7  CP9  HP8
CONECT      CP9    3 NP8  OP9  CPA
CONECT      OP9    1 CP9
CONECT      CPA    4 CP9  OPA  CPB  HPA
CONECT      OPA    2 CPA HPA0
CONECT      CPB    4 CPA  CPD  CPE  CPC
CONECT      CPD    4 CPB HPD1 HPD2 HPD3
CONECT      CPE    4 CPB HPE1 HPE2 HPE3
CONECT      CPC    4 CPB  OA6 HPC1 HPC2
CONECT      OA6    2 CPC  CT1
CONECT      CT1    3 OA6  OT1  CT2
CONECT      OT1    1 CT1
CONECT      CT2    4 CT1  CT3  CT4  CT5
CONECT      CT3    4 CT2 HT31 HT32 HT33
CONECT      CT4    4 CT2 HT41 HT42 HT43
CONECT      CT5    4 CT2 HT51 HT52 HT53
CONECT      HP1    1 OP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP4    1 NP4
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT      HP8    1 NP8
CONECT      HPA    1 CPA
CONECT     HPA0    1 OPA
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HPD3    1 CPD
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPE3    1 CPE
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     HT51    1 CT5
CONECT     HT52    1 CT5
CONECT     HT53    1 CT5
END   
HET    OPI             54
HETNAM     OPI PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
FORMUL      OPI    C16 H30 N2 O6

RESIDUE   OPL     19
CONECT      C1     4 O1   C2   O2   H9
CONECT      O1     2 C1   H8
CONECT      C2     4 C1   C3   C5   H2
CONECT      O2     2 C1   H10
CONECT      C3     4 C2   C4   O4   H3
CONECT      O3     1 C4
CONECT      C4     3 C3   O3   H4
CONECT      O4     2 C3   HO4
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 O1
CONECT      H9     1 C1
CONECT      H10    1 O2
END   
HET    OPL             19
HETNAM     OPL (2R,3R)-2,4,4-trihydroxy-3-methylbutanal
FORMUL      OPL    C5 H10 O4

RESIDUE   OPM     39
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      C1'    4 C2'  O1  H1'1 H1'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C2     4 O2   C3   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O1     2 C1'  C1
CONECT      C1     4 C2   O5   O1   H1
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
END   
HET    OPM             39
HETNAM     OPM O1-PENTYL-MANNOSE
FORMUL      OPM    C11 H22 O6

RESIDUE   OPN     39
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  N4' H3'1 H3'2
CONECT      N4'    3 C3'  C5'  C7'
CONECT      C5'    4 N4'  C'  H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      C7'    3 N4'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  C1  H8'1 H8'2
CONECT      C1     3 C8'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N10
CONECT      C5     3 C6   C4   C7
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C4   C9
CONECT      OXT    2 C'   HXT
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HXT    1 OXT
END   
HET    OPN             39
HETNAM     OPN {(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDI
HETNAM   2 OPN N-3-YL)-ACETYL]-AMINO}-ACETIC ACID
FORMUL      OPN    C14 H17 N4 O4 1+

RESIDUE   OPP     25
CONECT      N      3 C1   C4   C5
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N    C3   O4
CONECT      O4     1 C4
CONECT      C5     4 N    O    H51  H52
CONECT      O      2 C5   C5'
CONECT      C5'    4 O    N'  H5'1 H5'2
CONECT      N'     3 C5'  C1'  C4'
CONECT      C1'    3 N'   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 N'   C3'  O4'
CONECT      O4'    1 C4'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
END   
HET    OPP             25
HETNAM     OPP 1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIO
HETNAM   2 OPP NE
FORMUL      OPP    C10 H8 N2 O5

RESIDUE   OPQ     82
CONECT      C1     4 C2   H40  H41  H42
CONECT      C2     4 C1   C3   H43  H44
CONECT      C3     4 C2   C4   H45  H46
CONECT      C4     4 C3   N5   H47  H48
CONECT      N5     3 C4   C6   H49
CONECT      C6     3 N5   O7   C8
CONECT      O7     1 C6
CONECT      C8     4 C6   C9   H50  H51
CONECT      C9     4 C8   O11  C12  H10
CONECT      O11    2 C9   H52
CONECT      C12    4 C9   C14  N17  H13
CONECT      C14    4 C12  C1A  H53  H54
CONECT      C1A    4 C14  C15  C16  H55
CONECT      C15    4 C1A  H56  H57  H58
CONECT      C16    4 C1A  H59  H60  H61
CONECT      N17    3 C12  C18  H62
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  N22  C36  H21
CONECT      N22    3 C20  C23  H63
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  H64  H65
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  C28  H66
CONECT      C28    3 C27  C29  H67
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H68
CONECT      C31    3 C30  C32  H69
CONECT      C32    3 C31  C33  H70
CONECT      C33    3 C32  C34  H71
CONECT      C34    3 C29  C33  C35
CONECT      C35    3 C26  C34  H72
CONECT      C36    4 C20  C37  C38  H73
CONECT      C37    4 C36  H74  H75  H76
CONECT      C38    4 C36  C39  H77  H78
CONECT      C39    4 C38  H79  H80  H81
CONECT      H40    1 C1
CONECT      H41    1 C1
CONECT      H42    1 C1
CONECT      H43    1 C2
CONECT      H44    1 C2
CONECT      H45    1 C3
CONECT      H46    1 C3
CONECT      H47    1 C4
CONECT      H48    1 C4
CONECT      H49    1 N5
CONECT      H50    1 C8
CONECT      H51    1 C8
CONECT      H10    1 C9
CONECT      H52    1 O11
CONECT      H13    1 C12
CONECT      H53    1 C14
CONECT      H54    1 C14
CONECT      H55    1 C1A
CONECT      H56    1 C15
CONECT      H57    1 C15
CONECT      H58    1 C15
CONECT      H59    1 C16
CONECT      H60    1 C16
CONECT      H61    1 C16
CONECT      H62    1 N17
CONECT      H21    1 C20
CONECT      H63    1 N22
CONECT      H64    1 C25
CONECT      H65    1 C25
CONECT      H66    1 C27
CONECT      H67    1 C28
CONECT      H68    1 C30
CONECT      H69    1 C31
CONECT      H70    1 C32
CONECT      H71    1 C33
CONECT      H72    1 C35
CONECT      H73    1 C36
CONECT      H74    1 C37
CONECT      H75    1 C37
CONECT      H76    1 C37
CONECT      H77    1 C38
CONECT      H78    1 C38
CONECT      H79    1 C39
CONECT      H80    1 C39
CONECT      H81    1 C39
END   
HET    OPQ             82
HETNAM     OPQ ((3S,4S)-4-((2S,3S)-2-(2-(NAPTHALEN-6-YL)ACETAMIDO)-3-M
HETNAM   2 OPQ ETHYLPENTANAMIDO)-N-BUTYL-3-HYDROXY-6-METHYLHEPTANAMIDE
HETNAM   3 OPQ )
FORMUL      OPQ    C30 H45 N3 O4

RESIDUE   OPR     34
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA   O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   O31
CONECT      O3     1 C3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      O31    2 C3   H18
CONECT      H18    1 O31
END   
HET    OPR             34
HETNAM     OPR (5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid
FORMUL      OPR    C9 H18 N4 O3

RESIDUE   OPS     19
CONECT      CL     3 OM   CN   HL
CONECT      OM     1 CL
CONECT      CN     4 CL   CO   HN1  HN2
CONECT      CO     4 CN   SR   HO1  HO2
CONECT      SR     2 CO   CS
CONECT      CS     3 SR   OT   CU
CONECT      OT     1 CS
CONECT      CU     4 CS   CV   HU1  HU2
CONECT      CV     4 CU   SW   HV1  HV2
CONECT      SW     1 CV
CONECT      HL     1 CL
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HO1    1 CO
CONECT      HO2    1 CO
CONECT      HU1    1 CU
CONECT      HU2    1 CU
CONECT      HV1    1 CV
CONECT      HV2    1 CV
END   
HET    OPS             19
HETSYN     OPS 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
HETNAM     OPS 3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
FORMUL      OPS    C6 H9 O2 S2 1-

RESIDUE   OPT    115
CONECT      C1     4 C2   C7   H1   H1A
CONECT      C2     3 C1   O3   N16
CONECT      C7     3 C1   C8   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   H9
CONECT      C10    3 C13  C15  H10
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  C14  C4
CONECT      C13    3 C10  C11  H13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C20    4 C17  SG2  H20 H20A
CONECT      C22    4 SG2  C23  H22 H22A
CONECT      C24    3 C23  C26  H24
CONECT      C27    3 C25  C28  H27
CONECT      N29    3 C30  C18 HN29
CONECT      C30    4 N29  C31  C38  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      C35    4 N34  N36  N37 H541
CONECT      O3     1 C2
CONECT      C4     3 C9   C12  C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      N16    3 C2   C17 HN16
CONECT      C17    4 C20  N16  C18  H17
CONECT      C18    3 N29  C17  O19
CONECT      O19    1 C18
CONECT      SG2    2 C20  C22
CONECT      C23    3 C22  C24  C25
CONECT      C25    3 C27  C23  H25
CONECT      C26    3 C24  C28  H26
CONECT      C28    3 C27  C26  H28
CONECT      N34    3 C33  C35 HN34
CONECT      N36    3 C35 HN36 HN3A
CONECT      N37    3 C35 HN37 H551
CONECT      C38    3 C30  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  C44  H41
CONECT      C42    3 C41  O43  N60
CONECT      O43    1 C42
CONECT      C44    4 C41  C45  H44 H44A
CONECT      C45    3 C44  C46  C47
CONECT      C46    3 C45  C48  H46
CONECT      C47    3 C45  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C49    3 C47  C50  H49
CONECT      C50    3 C48  C49  O51
CONECT      O51    2 C50 HO51
CONECT      C52    3 C53  C57  C58
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C52  C56  H57
CONECT      C58    4 C52  C59  H58 H58A
CONECT      C59    4 C58  N60  H59 H59A
CONECT      N60    3 C42  C59 HN60
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     HN34    1 N34
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT     HN37    1 N37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     HO51    1 O51
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT     HN60    1 N60
CONECT     H541    1 C35
CONECT     H551    1 N37
END   
HET    OPT            115
HETNAM     OPT S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diam
HETNAM   2 OPT inomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
FORMUL      OPT    C47 H55 N7 O5 S1

RESIDUE   OPY     32
CONECT      C      3 O    CA   NAM
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAD  HB   HBA
CONECT      NAA    3 CAD HNAA HNAB
CONECT      CAD    4 CB   NAA  HAD HADA
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAI  HAF HAFA
CONECT      CAG    4 CAE  CAJ  HAG HAGA
CONECT      CAI    4 CAF  NAM  HAI HAIA
CONECT      CAJ    4 CAG  NAM  HAJ HAJA
CONECT      NAM    3 C    CAI  CAJ
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    OPY             32
HETSYN     OPY GSK237826A
HETNAM     OPY (3S)-4-oxo-4-piperidin-1-ylbutane-1,3-diamine
FORMUL      OPY    C9 H19 N3 O1

RESIDUE   OQB     59
CONECT      O37    2 C9   H37
CONECT      C9     3 O37  O33  C10
CONECT      O33    1 C9
CONECT      C10    4 C9   C27 H101 H102
CONECT      C27    4 C10  C28  N3   H27
CONECT      C28    3 C27  O35  H28
CONECT      O35    1 C28
CONECT      N3     3 C27  C16  HN3
CONECT      C16    3 N3   O34  C21
CONECT      O34    1 C16
CONECT      C21    3 C16  C12  C23
CONECT      C12    3 C21  N1   H12
CONECT      N1     2 C12  C14
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C14  H24
CONECT      C14    3 N1   C24  C19
CONECT      C19    4 C14  N6  H191 H192
CONECT      N6     3 C19  C15  HN6
CONECT      C15    3 N6   O36  C20
CONECT      O36    1 C15
CONECT      C20    3 C15  C22  C26
CONECT      C22    3 C20  C8   H22
CONECT      C26    3 C20  C25  H26
CONECT      C25    3 C26  C11  H25
CONECT      C11    3 C25  C8   N2
CONECT      C8     3 C22  C11  H8
CONECT      N2     3 C11  C13  HN2
CONECT      C13    3 N2   C29  N5
CONECT      C29    3 C13  N4   H29
CONECT      N4     2 C29  C31
CONECT      N5     2 C13  C32
CONECT      C32    3 N5   C31  C17
CONECT      C31    3 N4   C32  C7
CONECT      C17    3 C32  C30  H17
CONECT      C30    3 C17  C18  H30
CONECT      C18    3 C30  C7   H18
CONECT      C7     3 C31  C18  H7
CONECT      H37    1 O37
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN3    1 N3
CONECT      H12    1 C12
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      H29    1 C29
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT      H18    1 C18
CONECT      H7     1 C7
END   
HET    OQB             59
HETNAM     OQB 4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-ME
HETNAM   2 OQB THYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
FORMUL      OQB    C26 H22 N6 O5

RESIDUE   OR5     27
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    OR5             27
HETNAM     OR5 OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE
FORMUL      OR5    C5 H13 O8 P1

RESIDUE   OR8     45
CONECT      CL     1 C18
CONECT      C18    3 CL   N19  C15
CONECT      N19    3 C18  C26  N20
CONECT      C26    4 N19 H261 H262 H263
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C24  C15
CONECT      C24    4 C21 H241 H242 H243
CONECT      C15    3 C18  C21  S14
CONECT      S14    4 C15  O16  O17  N13
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      N13    3 S14  C12  H13
CONECT      C12    4 N13  C5  H121 H122
CONECT      C5     3 C12  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C11  C8
CONECT      C11    3 C7   C22  O10
CONECT      C22    4 C11 H221 H222 H223
CONECT      O10    2 C11  N9
CONECT      N9     2 O10  C8
CONECT      C8     3 C7   N9   C23
CONECT      C23    4 C8  H231 H232 H233
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    OR8             45
HETNAM     OR8 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL
HETNAM   2 OR8 ]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE
FORMUL      OR8    C17 H19 Cl1 N4 O3 S1

RESIDUE   ORA     39
CONECT      C1     3 C2   C3   H1
CONECT      N1     2 N2   C12
CONECT      O1     2 S1   H11
CONECT      S1     4 O1   O3   O4   C15
CONECT      C2     3 C1   C5   H2
CONECT      N2     2 N1   C13
CONECT      O2     2 S2   H12
CONECT      S2     4 O2   O5   O6   C16
CONECT      C3     3 C1   C6   H3
CONECT      O3     1 S1
CONECT      C4     3 C7   C10  H4
CONECT      O4     1 S1
CONECT      C5     3 C2   C12  H5
CONECT      O5     1 S2
CONECT      C6     3 C3   C12  H6
CONECT      O6     1 S2
CONECT      C7     3 C4   C14  H7
CONECT      O7     2 C14  HO7
CONECT      C8     3 C10  C15  H8
CONECT      C9     3 C15  C16  H9
CONECT      C10    3 C4   C8   C11
CONECT      C11    3 C10  C13  C16
CONECT      C12    3 N1   C5   C6
CONECT      C13    3 N2   C11  C14
CONECT      C14    3 C7   O7   C13
CONECT      C15    3 S1   C8   C9
CONECT      C16    3 S2   C9   C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 O1
CONECT      H12    1 O2
END   
HET    ORA             39
HETSYN     ORA Orange G
HETNAM     ORA 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfo
HETNAM   2 ORA nic acid
FORMUL      ORA    C16 H12 N2 O7 S2

RESIDUE   ORB     44
CONECT      F2     1 C2
CONECT      C2     3 F2   C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   CL2  N6
CONECT      CL2    1 C5
CONECT      N6     2 C5   C1
CONECT      C1     3 C2   N6   H1
CONECT      C7     3 C4   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   C13
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      C13    4 C10  C25  N14  H13
CONECT      C25    4 C13 H251 H252 H253
CONECT      N14    3 C13  S15  H14
CONECT      S15    4 N14  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C22  C19
CONECT      C22    3 C18  C24  O21
CONECT      C24    4 C22 H241 H242 H243
CONECT      O21    2 C22  N20
CONECT      N20    2 O21  C19
CONECT      C19    3 C18  N20  C23
CONECT      C23    4 C19 H231 H232 H233
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H14    1 N14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    ORB             44
HETNAM     ORB N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHY
HETNAM   2 ORB L}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
FORMUL      ORB    C18 H17 Cl1 F1 N3 O3 S1

RESIDUE   ORC     47
CONECT      O13    1 S10
CONECT      S10    4 O13  O11  C12  N8
CONECT      O11    1 S10
CONECT      C12    3 S10  C17  C14
CONECT      C17    3 C12  C19  N16
CONECT      C19    4 C17 H191 H192 H193
CONECT      N16    2 C17  O15
CONECT      O15    2 N16  C14
CONECT      C14    3 C12  O15  C18
CONECT      C18    4 C14 H181 H182 H183
CONECT      N8     3 S10  C7   H8
CONECT      C7     4 N8   C9   C5   H7
CONECT      C9     4 C7  H91C H92C H93C
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C20
CONECT      C20    3 C2   C24  C21
CONECT      C24    3 C20  C26  O23
CONECT      C26    4 C24 H261 H262 H263
CONECT      O23    2 C24  N22
CONECT      N22    2 O23  C21
CONECT      C21    3 C20  N22  C25
CONECT      C25    4 C21 H251 H252 H253
CONECT      H8     1 N8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    ORC             47
HETNAM     ORC (R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,
HETNAM   2 ORC 5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
FORMUL      ORC    C18 H21 N3 O4 S1

RESIDUE   ORD     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   HE1  HE2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C      3 CA   O    OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 NE
CONECT      HE2    1 NE
CONECT      HXT    1 OXT
END   
HET    ORD             21
HETNAM     ORD D-ORNITHINE
FORMUL      ORD    C5 H12 N2 O2

RESIDUE   ORE     40
CONECT      O7     2 C21  HO7
CONECT      C21    3 O7   O6   C17
CONECT      O6     1 C21
CONECT      C17    3 C21  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C14
CONECT      C20    3 C19  O5   O4
CONECT      O5     1 C20
CONECT      O4     2 C20  HO4
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C19  C15  C10
CONECT      C10    3 C14  C9   C11
CONECT      C9     3 C10  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   F2   C6
CONECT      F2     1 C7
CONECT      C6     3 C7   O3   C5
CONECT      O3     1 C6
CONECT      C4     3 C9   C5   O2
CONECT      C5     3 C6   C4   H5
CONECT      C11    3 C10  C12  C3
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F1   C1
CONECT      F1     1 C13
CONECT      C3     3 C11  O2   C2
CONECT      O2     2 C4   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C13  C2   O1
CONECT      O1     2 C1   HO1
CONECT      HO7    1 O7
CONECT      H18    1 C18
CONECT      HO4    1 O4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      HO1    1 O1
END   
HET    ORE             40
HETSYN     ORE OREGON GREEN 488 CARBOXYLATE
HETNAM     ORE 4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTH
HETNAM   2 ORE ALIC ACID
FORMUL      ORE    C21 H10 F2 O7

RESIDUE   ORG     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C9
CONECT      N7     3 C2   C16  HN7
CONECT      N8     3 C4   C10  C14
CONECT      C9     2 C6   N15
CONECT      C10    4 N8   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 N8   C13  H14 H14A
CONECT      N15    1 C9
CONECT      C16    4 N7   C17  C21  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    ORG             42
HETNAM     ORG 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-c
HETNAM   2 ORG arbonitrile
FORMUL      ORG    C14 H21 N7

RESIDUE   ORH     49
CONECT      C1     4 N1   C2   H1   H1A
CONECT      F1     1 C13
CONECT      N1     3 C1   C15  C18
CONECT      O1     1 C5
CONECT      C2     4 C1   C3   H2   H2A
CONECT      F2     1 C13
CONECT      N2     3 C3   C4   C5
CONECT      O2     1 C4
CONECT      C3     4 C2   N2   H3   H3A
CONECT      F3     1 C13
CONECT      N3     3 C4   N4   C9
CONECT      C4     3 N2   O2   N3
CONECT      N4     2 N3   C6
CONECT      C5     3 O1   N2   C6
CONECT      C6     3 N4   C5   C14
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C10  C13
CONECT      C9     3 N3   C7   C11
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11  H12
CONECT      C13    4 F1   F2   F3   C8
CONECT      C14    2 C6   N15
CONECT      C15    4 N1   C17  H15 H15A
CONECT      N15    1 C14
CONECT      C17    4 C15  C19  H17 H17A
CONECT      C18    4 N1   C20  H18 H18A
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C18  C19  H20 H20A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    ORH             49
HETNAM     ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromet
HETNAM   2 ORH hyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboni
HETNAM   3 ORH trile
FORMUL      ORH    C19 H20 F3 N5 O2

RESIDUE   ORN     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   HE1  HE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 NE
CONECT      HE2    1 NE
CONECT      HXT    1 OXT
END   
HET    ORN             21
HETNAM     ORN L-ornithine
FORMUL      ORN    C5 H12 N2 O2

RESIDUE   ORO     15
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   HO7
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      HO7    1 O72
END   
HET    ORO             15
HETNAM     ORO OROTIC ACID
FORMUL      ORO    C5 H4 N2 O4

RESIDUE   ORP     24
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ORP             24
HETNAM     ORP 2-DEOXY-5-PHOSPHONO-RIBOSE
FORMUL      ORP    C5 H11 O7 P1

RESIDUE   ORQ     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   C1   HE
CONECT      O1     1 C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1     3 NE   O1   C2
CONECT      C2     4 C1   H21  H22  H23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HXT    1 OXT
END   
HET    ORQ             26
HETNAM     ORQ N~5~-ACETYL-L-ORNITHINE
FORMUL      ORQ    C7 H14 N2 O3

RESIDUE   ORX     46
CONECT      OA     2 CA   HOA
CONECT      CA     3 OA   OXT  CAA
CONECT      OXT    1 CA
CONECT      CAA    4 CA   NA   CBA  HAA
CONECT      NA     3 CAA  C4A  HNA
CONECT      C4A    4 NA   C4  H4A1 H4A2
CONECT      C4     3 C4A  C5   C3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    4 CGA  NE  HDA1 HDA2
CONECT      NE     3 CDA HNE1 HNE2
CONECT      HOA    1 OA
CONECT      HAA    1 CAA
CONECT      HNA    1 NA
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
END   
HET    ORX             46
HETNAM     ORX N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID
HETNAM   2 ORX IN-4-YL}METHYL)-D-ORNITHINE
FORMUL      ORX    C13 H22 N3 O7 P1

RESIDUE    OS      1
END   
HET    OS               1
HETNAM     OS  OSMIUM ION
FORMUL      OS     Os1 3+

RESIDUE   OS1     51
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   HN5
CONECT      C6     3 C1   N5   O7
CONECT      O7     1 C6
CONECT      C8     3 C2   C9   C23
CONECT      C9     3 C8   C10  N19
CONECT      C10    3 C9   C11  N14
CONECT      C11    3 C1   C10  C12
CONECT      C12    3 C11  C13  C35
CONECT      C13    3 C12  N14  C32
CONECT      N14    3 C10  C13 RU15
CONECT     CL16    1RU15
CONECT      C17    2RU15  O18
CONECT      O18    1 C17
CONECT      N19    3 C9  RU15  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  N22  C23
CONECT      N22    3 C21 HN22 HN2A
CONECT      C23    3 C8   C21  H23
CONECT      N24    3RU15  C25 HN24
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    3 C25  N27  C31
CONECT      N27    3RU15  C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    3 C13  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C12  C34  H35
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H23    1 C23
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    OS1             51
HETNAM     OS1 Ruthenium octasporine
FORMUL      OS1    C24 H16 Cl1 N6 O3 Ru1

RESIDUE   OS4      1
END   
HET    OS4              1
HETNAM     OS4 OSMIUM 4+ ION
FORMUL      OS4    Os1 4+

RESIDUE   OSA     48
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  CAE  CAH
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  NAG
CONECT      NAG    3 CAF HNAG HNAA
CONECT      CAH    3 CAD  CAI  HAH
CONECT      CAI    3 CAH  CAJ  SBD
CONECT      CAJ    3 CAI  CAK  NAM
CONECT      CAK    3 CAC  CAJ  OAL
CONECT      OAL    2 CAK HOAL
CONECT      NAM    2 CAJ  NAN
CONECT      NAN    2 NAM  CAO
CONECT      CAO    3 NAN  CAP  CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  CAX
CONECT      CAS    3 CAR  CAT  CAU
CONECT      CAT    3 CAO  CAS  HAT
CONECT      CAU    3 CAS  CAV  HAU
CONECT      CAV    3 CAU  CAW  SAZ
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAR  CAW  OAY
CONECT      OAY    2 CAX HOAY
CONECT      SAZ    4 CAV  OBA  OBB  OBC
CONECT      OBA    2 SAZ HOBA
CONECT      OBB    1 SAZ
CONECT      OBC    1 SAZ
CONECT      SBD    4 CAI  OBE  OBF  OBG
CONECT      OBE    1 SBD
CONECT      OBF    2 SBD HOBF
CONECT      OBG    1 SBD
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAH    1 CAH
CONECT     HOAL    1 OAL
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT     HOAY    1 OAY
CONECT     HOBA    1 OBA
CONECT     HOBF    1 OBF
END   
HET    OSA             48
HETNAM     OSA 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2
HETNAM   2 OSA -yl)diazenyl]naphthalene-2-sulfonic acid
FORMUL      OSA    C20 H15 N3 O8 S2

RESIDUE   OSB     26
CONECT      O1     2 C7   HO1
CONECT      O2     1 C7
CONECT      C7     3 O1   O2   C2
CONECT      C6     3 C5   C1   H61
CONECT      C5     3 C6   C4   H51
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C7   C3   C1
CONECT      C1     3 C6   C2   C8
CONECT      C8     3 C1   C9   O3
CONECT      C9     4 C8   C10  H91  H92
CONECT      O3     1 C8
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O4   O5
CONECT      O4     1 C11
CONECT      O5     2 C11  HO5
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO5    1 O5
END   
HET    OSB             26
HETSYN     OSB O-SUCCINYLBENZOATE
HETNAM     OSB 2-SUCCINYLBENZOATE
FORMUL      OSB    C11 H10 O5

RESIDUE   OSC     89
CONECT      N1     3 C2   C3   C4
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     4 N1   C7   C8   H3
CONECT      C4     3 N1   C9   O10
CONECT      C5     4 C2   C7   C11  H5
CONECT      C6     4 C2   C12  H61  H62
CONECT      C7     4 C3   C5   H71  H72
CONECT      C8     3 C3   N13  O14
CONECT      C9     4 C4   C15  N16  H9
CONECT      O10    1 C4
CONECT      C11    4 C5   C17 H111 H112
CONECT      C12    4 C6   C17  O18  H12
CONECT      N13    3 C8   C19  H13
CONECT      O14    1 C8
CONECT      C15    4 C9   C20 H151 H152
CONECT      N16    3 C9   C21  H16
CONECT      C17    4 C11  C12 H171 H172
CONECT      O18    2 C12  H18
CONECT      C19    4 N13  C22 H191 H192
CONECT      C20    3 C15  C23  C24
CONECT      C21    3 N16  C25  O26
CONECT      C22    4 C19  C27 H221 H222
CONECT      C23    3 C20  C28  H23
CONECT      C24    3 C20  C29  H24
CONECT      C25    4 C21  C30  O31  H25
CONECT      O26    1 C21
CONECT      C27    3 C22  C32  C33
CONECT      C28    3 C23  C34  H28
CONECT      C29    3 C24  C34  H29
CONECT      C30    4 C25  C35 H301 H302
CONECT      O31    2 C25  H31
CONECT      C32    4 C27  N36 H321 H322
CONECT      C33    3 C27  C37  H33
CONECT      C34    3 C28  C29  H34
CONECT      C35    3 C30  C38  C39
CONECT      N36    3 C32  C37  C40
CONECT      C37    4 C33  N36 H371 H372
CONECT      C38    3 C35  C41  H38
CONECT      C39    3 C35  C42  H39
CONECT      C40    3 N36  N43  N44
CONECT      C41    3 C38  C45  H41
CONECT      C42    3 C39  C45  H42
CONECT      N43    2 C40  H43
CONECT      N44    3 C40 H441 H442
CONECT      C45    3 C41  C42  H45
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 O18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 N43
CONECT     H441    1 N44
CONECT     H442    1 N44
CONECT      H45    1 C45
END   
HET    OSC             89
HETSYN     OSC OSCILLARIN, (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2
HETSYN   2 OSC -HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-O
HETSYN   3 OSC CTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL-
HETSYN   4 OSC 2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE
HETNAM     OSC (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDR
HETNAM   2 OSC O-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-
HETNAM   3 OSC 3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CA
HETNAM   4 OSC RBOXAMIDE
FORMUL      OSC    C34 H44 N6 O5

RESIDUE   OSE     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   S
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      4 OG   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S    H3S
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3S    1 O3S
CONECT      HXT    1 OXT
END   
HET    OSE             18
HETNAM     OSE O-SULFO-L-SERINE
FORMUL      OSE    C3 H7 N1 O6 S1

RESIDUE   OSF     30
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     2 S    C1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    OSF             30
HETNAM     OSF octyl sulfate
FORMUL      OSF    C8 H17 O4 S1 1-

RESIDUE   OSL     17
CONECT      C24    3 C25  O66  O7
CONECT      C25    4 C24  C26  O67  H25
CONECT      C26    4 C25  O68  H26 H26A
CONECT      O66    1 C24
CONECT      O67    2 C25 HO67
CONECT      O68    2 C26  S69
CONECT      S69    4 O68  O70  O71  O72
CONECT      O70    1 S69
CONECT      O71    1 S69
CONECT      O72    2 S69  H5
CONECT      O7     2 C24  H6
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO67    1 O67
CONECT      H5     1 O72
CONECT      H6     1 O7
END   
HET    OSL             17
HETNAM     OSL (2R)-2-hydroxy-3-(sulfooxy)propanoic acid
FORMUL      OSL    C3 H6 O7 S1

RESIDUE   OSM      9
CONECT      O      1 S
CONECT      S      3 O    C    HS
CONECT      C      4 S    N    H1   H2
CONECT      N      3 C    HN1  HN2
CONECT      HS     1 S
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    OSM              9
HETNAM     OSM 1-(OXIDOSULFANYL)METHANAMINE
FORMUL      OSM    C1 H5 N1 O1 S1

RESIDUE   OSP     32
CONECT      O3     1 S2
CONECT      S2     4 O3   O4   C7   N2
CONECT      O4     1 S2
CONECT      C7     4 S2   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      N2     3 S2   C10  C4
CONECT      C4     3 N2   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   S1
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    OSP             32
HETSYN     OSP 4-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)BENZENESULFONAMIDE
HETNAM     OSP SULTHIAME
FORMUL      OSP    C10 H14 N2 O4 S2

RESIDUE   OSS     41
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   S12  H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S9   H81  H82
CONECT      S9     2 C8   C10
CONECT      C10    4 S9   N11 H101 H102
CONECT      N11    3 C10 HN11 HN12
CONECT      S12    2 C6   S13
CONECT      S13    2 S12  C14
CONECT      C14    4 S13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN11    1 N11
CONECT     HN12    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO6    1 O16
END   
HET    OSS             41
HETNAM     OSS 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
FORMUL      OSS    C11 H23 N1 O3 S3

RESIDUE   OST     40
CONECT      C5     4 O1   H51  H52  H53
CONECT      O1     2 C5   C1
CONECT      C1     3 O1   O3   C2
CONECT      O3     1 C1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   O2   H3
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   H41  H42  H43
CONECT      C6     3 C2   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    OST             40
HETNAM     OST METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}AC
HETNAM   2 OST RYLATE
FORMUL      OST    C19 H18 O3

RESIDUE   OSU     68
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  H1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3'  H6
CONECT      O4'    2 C4'  H7
CONECT      O6'    2 C6'  C1N
CONECT      C1N    3 O6'  C2N  O1N
CONECT      C2N    4 C1N  C3N H2N1 H2N2
CONECT      C3N    4 C2N  C4N H3N1 H3N2
CONECT      C4N    4 C3N  C5N H4N1 H4N2
CONECT      C5N    4 C4N  C6N H5N1 H5N2
CONECT      C6N    4 C5N  C7N H6N1 H6N2
CONECT      C7N    4 C6N  C8N H7N1 H7N2
CONECT      C8N    4 C7N H8N1 H8N2 H8N3
CONECT      O1N    1 C1N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 O1'
CONECT      H6     1 O3'
CONECT      H7     1 O4'
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H4N1    1 C4N
CONECT     H4N2    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT     H7N1    1 C7N
CONECT     H7N2    1 C7N
CONECT     H8N1    1 C8N
CONECT     H8N2    1 C8N
CONECT     H8N3    1 C8N
END   
HET    OSU             68
HETSYN     OSU N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE, SUC
HETSYN   2 OSU ROSE MONOCAPROYLATE
HETNAM     OSU N-OCTANOYLSUCROSE
FORMUL      OSU    C20 H36 O12

RESIDUE   OSV     71
CONECT      C      2 N    S
CONECT      N      3 C    RU   HN
CONECT      S      2 C    HS
CONECT      C6     4 C7   S16  H6   H6A
CONECT      C7     4 C6   S17  H7   H7A
CONECT      C8     4 C9   S17  H8   H8A
CONECT      C9     4 C8   S18  H9   H9A
CONECT      C10    4 C11  S18  H10 H10A
CONECT      C11    4 C10  S16  H11 H11A
CONECT      S16    4 RU   C6   C11 HS16
CONECT      S17    4 RU   C7   C8  HS17
CONECT      S18    4 RU   C9   C10 HS18
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBA  HAB HABA HABB
CONECT      OAC    1 CAQ
CONECT      OAD    1 CAR
CONECT      F1     1 CAO
CONECT      CAF    3 CAG  CAP  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAH    3 NAK  CAO  HAH
CONECT      CAI    3 CAO  CAU  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      NAK    3 RU   CAH  CAV
CONECT      NAL    3 CAQ  CAR HNAL
CONECT      NAM    3 RU   CAS  CAW
CONECT      OAN    2 CAP  CBA
CONECT      CAO    3 F1   CAH  CAI
CONECT      CAP    3 CAF  CAJ  OAN
CONECT      CAQ    3 OAC  NAL  CAX
CONECT      CAR    3 OAD  NAL  CAY
CONECT      CAS    3 CAG  NAM  CAT
CONECT      CAT    3 CAJ  CAS  CAZ
CONECT      CAU    3 CAI  CAV  CAX
CONECT      CAV    3 NAK  CAU  CAW
CONECT      CAW    3 NAM  CAV  CAZ
CONECT      CAX    4 CAQ  CAU  CAY  HAX
CONECT      CAY    3 CAR  CAX  CAZ
CONECT      CAZ    3 CAT  CAW  CAY
CONECT      CBA    4 CAA  CAB  OAN  HBA
CONECT      HN     1 N
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HNAL    1 NAL
CONECT      HBA    1 CBA
CONECT      HS     1 S
CONECT     HS16    1 S16
CONECT     HS17    1 S17
CONECT     HS18    1 S18
CONECT      HAX    1 CAX
END   
HET    OSV             71
HETNAM     OSV RUTHENIUM OCTASPORINE 4
FORMUL      OSV    C27 H31 F1 N4 O3 Ru1 S4

RESIDUE   OTA     28
CONECT      N1     3 C2   C6   H1
CONECT      C2     4 N1   C3   H21 H22A
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   C15
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  C15  N19
CONECT      C15    3 C4   C14  C16
CONECT      C16    3 C15  O17  O18
CONECT      O17    2 C16  H17
CONECT      O18    1 C16
CONECT      N19    3 C14  C20  H19
CONECT      C20    3 N19  C21  O24
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      O24    1 C20
CONECT      H1     1 N1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 O17
CONECT      H19    1 N19
CONECT      H22    1 O22
END   
HET    OTA             28
HETNAM     OTA 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDI
HETNAM   2 OTA NE-3-CARBOXYLIC ACID
FORMUL      OTA    C10 H10 N2 O5 S1

RESIDUE   OTB     18
CONECT      C      3 O1   O2   O
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      O      2 C    C'
CONECT      C'     4 O    C1   C2   C3
CONECT      C1     4 C'   H11  H12  H13
CONECT      C2     4 C'   H21  H22  H23
CONECT      C3     4 C'   H31  H32  H33
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    OTB             18
HETNAM     OTB TERTIARY-BUTOXYFORMIC ACID
FORMUL      OTB    C5 H10 O3

RESIDUE   OTC     57
CONECT      C1     3 O1   C2   C4B
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      O21    1 C21
CONECT      C21    3 C2   O21  N21
CONECT      N21    3 C21 H211 H212
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     4 C3   N4   C4A  H4
CONECT      N4     3 C4   C41  C42
CONECT      C41    4 N4  H411 H412 H413
CONECT      C42    4 N4  H421 H422 H423
CONECT      C4A    4 C4   C5   C4B  H4A
CONECT      C5     4 C4A  O5   C5A  H5
CONECT      O5     2 C5   HA
CONECT      C5A    4 C5   C6   C5B  H5A
CONECT      C6     4 C5A  O6   C61  C6A
CONECT      O6     2 C6   H6
CONECT      C61    4 C6  H611 H612 H613
CONECT      C6A    3 C6   C7   C6B
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C6B
CONECT      O10    2 C10  H10
CONECT      C6B    3 C6A  C10  C11
CONECT      C11    3 C6B  O11  C5B
CONECT      O11    1 C11
CONECT      C5B    3 C5A  C11  C12
CONECT      C12    3 C5B  O12  C4B
CONECT      O12    2 C12  H12
CONECT      C4B    4 C1   C4A  C12  O13
CONECT      O13    2 C4B  H13
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4A
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H5     1 C5
CONECT      HA     1 O5
CONECT      H5A    1 C5A
CONECT      H6     1 O6
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 O10
CONECT      H12    1 O12
CONECT      H13    1 O13
END   
HET    OTC             57
HETNAM     OTC OXYTETRACYCLINE
FORMUL      OTC    C22 H24 N2 O9

RESIDUE   OTD     19
CONECT      N1     3 C6   C2   HN1
CONECT      N3     3 C4   C2   HN3
CONECT      C4     3 N3   C5   C41
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 N1   C5   C61  H6
CONECT      O61    1 C61
CONECT      C61    3 C6   O61  O62
CONECT      O62    2 C61 HO62
CONECT      C41    3 C4   O42  O41
CONECT      O42    2 C41 HO42
CONECT      O41    1 C41
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO62    1 O62
CONECT     HO42    1 O42
END   
HET    OTD             19
HETSYN     OTD HDDP
HETNAM     OTD 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACI
HETNAM   2 OTD D
FORMUL      OTD    C6 H6 N2 O5

RESIDUE   OTE     55
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   O9   H81  H82
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11 H101 H102
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  H21
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 O21
END   
HET    OTE             55
HETNAM     OTE 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL
FORMUL      OTE    C16 H34 O5

RESIDUE   OTG     40
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C8'  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    3 C2'  C6'  C7'
CONECT      C2'    3 C1'  C3'  C8'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C1' H7'1 H7'2 H7'3
CONECT      C8'    3 N2   C2'  O8'
CONECT      O8'    1 C8'
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
END   
HET    OTG             40
HETNAM     OTG ORTHO-TOLUOYLGLUCOSAMINE
FORMUL      OTG    C14 H19 N1 O6

RESIDUE   OTH     23
CONECT      N      3 CA   C24  H2
CONECT      C      3 CA   O    OXT
CONECT      CA     4 N    C    CB   HA
CONECT      O      1 C
CONECT      OG1    2 CB   C22
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      C22    4 OG1  H22 H22A H22B
CONECT      CG2    4 CB   HG1  HG2  HG3
CONECT      C24    4 N    H24 H24A H24B
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      HG1    1 CG2
CONECT      HG2    1 CG2
CONECT      HG3    1 CG2
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      HXT    1 OXT
END   
HET    OTH             23
HETNAM     OTH N,O-dimethyl-L-threonine
FORMUL      OTH    C6 H13 N1 O3

RESIDUE   OTK     74
CONECT      C1     4 C2   C5   C10  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C21
CONECT      C4     4 C3   C5   C26  H4
CONECT      O4     1 C21
CONECT      C5     4 C1   C4   C6   H5
CONECT      O5     2 C6   C12
CONECT      C6     4 C5   O5   C7   H6
CONECT      O6     2 C7   HO6
CONECT      C7     4 C6   O6   C8   C11
CONECT      O7     2 C8   C27
CONECT      C8     4 C7   O7   C9   H8
CONECT      O8     1 C27
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C10  C32
CONECT      C10    4 C1   C9   O9   C31
CONECT      O10    1 C32
CONECT      C11    4 C7   O11  C12  C34
CONECT      O11    2 C11 HO11
CONECT      C12    3 O5   C11  O12
CONECT      O12    1 C12
CONECT      C21    3 O3   O4   C22
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C4   H26 H26A H26B
CONECT      C27    3 O7   O8   C28
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C10  H31 H31A H31B
CONECT      C32    3 O9   O10  C33
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    4 C11  H34 H34A H34B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HO11    1 O11
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    OTK             74
HETNAM     OTK (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butan
HETNAM   2 OTK oyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydro
HETNAM   3 OTK azuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
FORMUL      OTK    C26 H38 O10

RESIDUE   OTP    117
CONECT      O7     2 P2   HO7
CONECT      P2     4 O7   O5   O6   O4
CONECT      O5     1 P2
CONECT      O6     2 P2   HO6
CONECT      O4     2 P2   P1
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O1     2 P1   C40
CONECT      C40    4 O1   C39 H401 H402
CONECT      C39    3 C40  C37  H39
CONECT      C37    3 C39  C38  C36
CONECT      C38    4 C37 H381 H382 H383
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    3 C35  C32  H34
CONECT      C32    3 C34  C33  C31
CONECT      C33    4 C32 H331 H332 H333
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C27  H29
CONECT      C27    3 C29  C28  C26
CONECT      C28    4 C27 H281 H282 H283
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C23  C21
CONECT      C23    4 C22 H231 H232 H233
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    3 C20  C17  H19
CONECT      C17    3 C19  C18  C16
CONECT      C18    4 C17 H181 H182 H183
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C14  C13  C11
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   C8   C6
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2   H31  H32  H33
CONECT      C1     4 C2   H11  H12  H13
xxCONECT      HO7    1 O7
xxCONECT      HO6    1 O6
xxCONECT      HO3    1 O3
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    OTP            117
HETSYN     OTP OCTAPRENYL PYROPHOSPHATE
HETNAM     OTP (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAM
HETNAM   2 OTP ETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDR
HETNAM   3 OTP OGEN DIPHOSPHATE
FORMUL      OTP    C40 H68 O7 P2

RESIDUE   OTR     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    OTR             22
HETSYN     OTR R-OCTOPAMINE
HETNAM     OTR 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTR    C8 H11 N1 O2

RESIDUE   OTS     22
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   N8   H81  H82
CONECT      N8     3 C8  HN81 HN82
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    OTS             22
HETSYN     OTS S-OCTOPAMINE
HETNAM     OTS 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL
FORMUL      OTS    C8 H11 N1 O2

RESIDUE   OTT     20
CONECT      C1     3 C2   O11  O12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O11    1 C1
CONECT      O12    2 C1  HO12
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HO12    1 O12
END   
HET    OTT             20
HETSYN     OTT 2,4,6-OCTATRIENOIC ACID
HETNAM     OTT (2E,4E,6E)-octa-2,4,6-trienoic acid
FORMUL      OTT    C8 H10 O2

RESIDUE   OTU     45
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAW
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    1 CAO
CONECT      OAB    2 CAJ  H20
CONECT      OAC    2 CAK HOAC
CONECT      OAE    2 CAP HOAE
CONECT      OAG    2 CAS HOAG
CONECT      CAJ    4 OAB  CAO  HAJ  H22
CONECT      CAK    4 OAC  CAP  HAK HAKA
CONECT      CAO    3 OAA  CAJ  CAW
CONECT      CAP    4 OAE  CAK  CAS  HAP
CONECT      CAS    4 OAG  CAP  CAW  HAS
CONECT      CAW    4 O1   CAO  CAS  HAW
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAC    1 OAC
CONECT     HOAE    1 OAE
CONECT     HOAG    1 OAG
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAP    1 CAP
CONECT      HAS    1 CAS
CONECT      HAW    1 CAW
CONECT      H20    1 OAB
CONECT      HAJ    1 CAJ
CONECT      H22    1 CAJ
END   
HET    OTU             45
HETNAM     OTU 3-O-alpha-D-glucopyranosyl-D-fructose
FORMUL      OTU    C12 H22 O11

RESIDUE   OTY     25
CONECT      OD1    2 CD1  H1
CONECT      N      3 CA   H2   H3
CONECT      CA     4 N    C    CB   H5
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OD1  CG   CE1
CONECT      CD2    3 CG   CE2  H8
CONECT      CE1    3 CD1  CZ   H9
CONECT      CE2    3 CD2  CZ   H10
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   H11
CONECT      O1     2 C    H12
CONECT      H1     1 OD1
CONECT      H2     1 N
CONECT      H3     1 N
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 CD2
CONECT      H9     1 CE1
CONECT      H10    1 CE2
CONECT      H11    1 OH
CONECT      H12    1 O1
END   
HET    OTY             25
HETNAM     OTY 2-hydroxy-L-tyrosine
FORMUL      OTY    C9 H11 N1 O4

RESIDUE   OUT      7
CONECT      N      3 C    HN1  HN2
CONECT      C      3 N    O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 O2
END   
HET    OUT              7
HETNAM     OUT CARBAMIC ACID
FORMUL      OUT    C1 H3 N1 O2

RESIDUE   OVA     47
CONECT      C5     4 C4   C6   H51  H52
CONECT      C4     3 C5   C3   O41
CONECT      C3     4 C4   C2   O31  H3
CONECT      C2     4 C3   C1   C21  O1
CONECT      C1     4 C2   C6   O11  C11
CONECT      C6     4 C5   C1   H61  H62
CONECT      O11    2 C1   H12
CONECT      C11    4 C1  H111 H112 H113
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21  HA1  HA2  HA3
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25  HB1  HB2  HB3
CONECT      C2C    4 C25  HC1  HC2  HC3
CONECT      O31    2 C3   C31
CONECT      C31    4 O31  H11 H12A  H13
CONECT      O41    1 C4
CONECT      O1     2 C2   HO1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 O11
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      HA1    1 C2A
CONECT      HA2    1 C2A
CONECT      HA3    1 C2A
CONECT      HB1    1 C2B
CONECT      HB2    1 C2B
CONECT      HB3    1 C2B
CONECT      HC1    1 C2C
CONECT      HC2    1 C2C
CONECT      HC3    1 C2C
CONECT      H11    1 C31
CONECT     H12A    1 C31
CONECT      H13    1 C31
CONECT      HO1    1 O1
END   
HET    OVA             47
HETSYN     OVA OVALICIN
HETNAM     OVA 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHY
HETNAM   2 OVA L-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE
FORMUL      OVA    C16 H26 O5

RESIDUE   OVE     37
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  S2P  O3P  O2'
CONECT      S2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O2'    2 P    C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
xxCONECT      H1P    1 O1P
CONECT      H2P    1 S2P
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    OVE             37
HETSYN     OVE ADENOSINE-2'-MONOPHOSPHOROTHIOATE
HETNAM     OVE 2'-O-(sulfidophosphinato)adenosine
FORMUL      OVE    C10 H14 N5 O6 P1 S1

RESIDUE   OWL     42
CONECT      C1     3 C3   C4   N6
CONECT      C2     3 C5   C6   N1
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C2   C3   H6
CONECT      C7     3 C9   C10  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C7   C12  N1
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C8   C10  N7
CONECT      C12    3 C8   C9   H12
CONECT      N1     3 C2   C9   HN1
CONECT      C13    3 N2   N3   N7
CONECT      N2     3 C13  C15  HN2
CONECT      N3     2 C13  C16
CONECT      C14    3 N4   N5   N6
CONECT      N4     3 C14  C17  HN4
CONECT      N5     2 C14  C18
CONECT      N6     3 C1   C14  HN6
CONECT      N7     3 C11  C13  HN7
CONECT      C15    3 N2   C16  H15
CONECT      C16    3 N3   C15  H16
CONECT      C17    3 N4   C18  H17
CONECT      C18    3 N5   C17  H18
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN2    1 N2
CONECT      HN4    1 N4
END   
HET    OWL             42
HETNAM     OWL N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]
HETNAM   2 OWL benzene-1,4-diamine
FORMUL      OWL    C18 H17 N7

RESIDUE    OX      1
END   
HET    OX               1
HETNAM     OX  BOUND OXYGEN
FORMUL      OX     O1

RESIDUE   OX1     38
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H4
CONECT      C3     3 C1   C6   C7
CONECT      C4     3 C1   C5   H2
CONECT      C5     3 C2   C4   H3
CONECT      C6     3 C2   C3   C8
CONECT      C7     4 C3   C9   O1   C11
CONECT      C8     4 C6   C10  O2   C14
CONECT      C9     4 C7   C17  H12  H13
CONECT      O1     2 C7   O2
CONECT      C10    4 C8   H5   H6   H7
CONECT      O2     2 C8   O1
CONECT      C11    3 C7   C13  C14
CONECT      C12    3 C15  C16  H9
CONECT      C13    3 C11  C16  H11
CONECT      C14    3 C8   C11  C15
CONECT      C15    3 C12  C14  H8
CONECT      C16    3 C12  C13  H10
CONECT      C17    4 C9   C18  H14  H15
CONECT      C18    3 C17  O3   O4
CONECT      O3     2 C18  H16
CONECT      O4     1 C18
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H9     1 C12
CONECT      H11    1 C13
CONECT      H8     1 C15
CONECT      H10    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C17
CONECT      H16    1 O3
END   
HET    OX1             38
HETNAM     OX1 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
FORMUL      OX1    C18 H16 O4

RESIDUE   OX2     31
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      N1     2 N2   C8
CONECT      N2     2 N1   C7
CONECT      C7     3 C1   N2   O7
CONECT      O7     2 C7   C8
CONECT      C8     3 N1   O7   C9
CONECT      C9     4 C8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    OX2             31
HETNAM     OX2 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE
FORMUL      OX2    C9 H14 N2 O6

RESIDUE   OX3     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    OX3             35
HETNAM     OX3 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
FORMUL      OX3    C14 H17 N1 O3

RESIDUE   OX4     35
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   F2   C3
CONECT      F2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    OX4             35
HETNAM     OX4 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OX
HETNAM   2 OX4 IME
FORMUL      OX4    C14 H16 F1 N1 O3

RESIDUE   OX5     34
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N8   H7
CONECT      N8     2 C7   O9
CONECT      O9     2 N8   C10
CONECT      C10    3 O9   C8   O2
CONECT      C8     4 C10  C12  H81  H82
CONECT      C9     4 C12  H91  H92  H93
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C8   C9   C11  C13
CONECT      C13    4 C12 H131 H132 H133
CONECT      O2     1 C10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    OX5             34
HETNAM     OX5 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
FORMUL      OX5    C13 H17 N1 O3

RESIDUE   OX6     36
CONECT      C1     3 O2   N5   H1
CONECT      O12    1 C8
CONECT      C8     3 O12  O9   N7
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C14  C13  C11
CONECT      C14    4 C10 H141 H142 H143
CONECT      C13    4 C10 H131 H132 H133
CONECT      C11    4 C10 H111 H112 H113
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C15  C3   H6
CONECT      C15    4 C6   C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      C3     3 C6   O2   N4
CONECT      O2     2 C1   C3
CONECT      N5     2 C1   N4
CONECT      N4     2 C3   N5
CONECT      H1     1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    OX6             36
HETNAM     OX6 TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY
HETNAM   2 OX6 L]CARBAMATE
FORMUL      OX6    C11 H19 N3 O3

RESIDUE   OX7     36
CONECT      C1     3 O2   N5   H1
CONECT      O12    1 C8
CONECT      C8     3 O12  O9   N7
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C14  C13  C11
CONECT      C14    4 C10 H141 H142 H143
CONECT      C13    4 C10 H131 H132 H133
CONECT      C11    4 C10 H111 H112 H113
CONECT      N7     3 C8   C6   HN7
CONECT      C6     4 N7   C15  C3   H6
CONECT      C15    4 C6   C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      C3     3 C6   O2   N4
CONECT      O2     2 C1   C3
CONECT      N5     2 C1   N4
CONECT      N4     2 C3   N5
CONECT      H1     1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    OX7             36
HETNAM     OX7 TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPY
HETNAM   2 OX7 L]CARBAMATE
FORMUL      OX7    C11 H19 N3 O3

RESIDUE   OXA      8
CONECT      O1     1 C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    OXA              8
HETNAM     OXA OXYDIMETHYLENE GROUP
FORMUL      OXA    C2 H5 O1

RESIDUE   OXC     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   N5   CG   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N1   N5   O6
CONECT      O6     1 C6
CONECT      CG     3 C4   OD1  OD2
CONECT      OD1    2 CG   HD1
CONECT      OD2    1 CG
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      HD1    1 OD1
END   
HET    OXC             16
HETNAM     OXC OXONIC ACID
FORMUL      OXC    C4 H5 N3 O4

RESIDUE   OXD      8
CONECT      C1     3 C2   O3   O5
CONECT      C2     3 C1   O4   O6
CONECT      O3     1 C1
CONECT      O4     1 C2
CONECT      O5     2 C1   H5
CONECT      O6     2 C2   H6
CONECT      H5     1 O5
CONECT      H6     1 O6
END   
HET    OXD              8
HETNAM     OXD OXALIC ACID
FORMUL      OXD    C2 H2 O4

RESIDUE   OXE     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   C2'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      C2'    4 C2  H2'1 H2'2 H2'3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    OXE             18
HETNAM     OXE ORTHO-XYLENE
FORMUL      OXE    C8 H10

RESIDUE   OXG     15
CONECT      N9     2 C8   C4
CONECT      C8     3 N9   N7   O8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    OXG             15
HETNAM     OXG 8-OXOGUANINE
FORMUL      OXG    C5 H3 N5 O2

RESIDUE   OXI     30
CONECT      C1     3 O1   C3   O2
CONECT      O1     1 C1
CONECT      C3     3 C1   C2   C4
CONECT      C2     3 C3   N1   H2
CONECT      N1     3 C2   C9   C12
CONECT      C4     3 C3   O4   C10
CONECT      O4     1 C4
CONECT      C10    3 C4   C9   C5
CONECT      C9     3 N1   C10  C8
CONECT      C8     3 C9   C7   H8
CONECT      C5     3 C10  C6   H5
CONECT      C7     3 C8   C6   O7
CONECT      C6     3 C5   C7   O6
CONECT      O6     2 C6   C11
CONECT      O7     2 C7   C11
CONECT      C11    4 O6   O7  H111 H112
CONECT      C12    4 N1   C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      O2     2 C1   HO2
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HO2    1 O2
END   
HET    OXI             30
HETNAM     OXI OXOLINIC ACID
FORMUL      OXI    C13 H11 N1 O5

RESIDUE   OXK     89
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7  HP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CM1
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    2 P3   H31
CONECT      O32    1 P3
CONECT      O33    2 P3   H33
CONECT      CM1    3 S    OM2  CM2
CONECT      OM2    1 CM1
CONECT      OM3    2 CM2  HM3
CONECT      OM4    1 CM2
CONECT      CM2    3 CM1  OM3  OM4
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT      HP3    1 OP3
CONECT      HP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT      HP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H31    1 O31
xxCONECT      H33    1 O33
CONECT      HM3    1 OM3
END   
HET    OXK             89
HETNAM     OXK OXALYL-COENZYME A
FORMUL      OXK    C23 H36 N7 O19 P3 S1

RESIDUE   OXL      6
CONECT      C1     3 C2   O1   O3
CONECT      C2     3 C1   O2   O4
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C1
CONECT      O4     1 C2
END   
HET    OXL              6
HETNAM     OXL OXALATE ION
FORMUL      OXL    C2 O4 2-

RESIDUE   OXM      9
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   HN1  HN2
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   O3
CONECT      O2     1 C2
CONECT      O3     2 C2   HO3
CONECT      HN1    1 N1
CONECT      HN2    1 N1
CONECT      HO3    1 O3
END   
HET    OXM              9
HETNAM     OXM OXAMIC ACID
FORMUL      OXM    C2 H3 N1 O3

RESIDUE   OXN    107
CONECT      C5     4 C1   C6   H51  H52
CONECT      C1     4 C5   C3   C4   C2
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      C2     4 C1   H21  H22  H23
CONECT      C6     4 C5   C9   C8   C7
CONECT      C9     3 C6   C10  C14
CONECT      C8     4 C6   H81  H82  H83
CONECT      C7     4 C6   H71  H72  H73
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    4 O18  C20 H191 H192
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  O27 H261 H262
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    4 O30  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  C34
CONECT      C34    4 O33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  O39 H381 H382
CONECT      O39    2 C38  C40
CONECT      C40    4 O39  C41 H401 H402
CONECT      C41    4 C40  O42 H411 H412
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44 H431 H432
CONECT      C44    4 C43  O45 H441 H442
CONECT      O45    2 C44  H45
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 O45
END   
HET    OXN            107
HETSYN     OXN ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROX
HETSYN   2 OXN YPOLY(OXY-1,2-ETHANEDIYL); TRITON X-100
HETNAM     OXN OXTOXYNOL-10
FORMUL      OXN    C34 H62 O11

RESIDUE   OXO      1
END   
HET    OXO              1
HETNAM     OXO OXO GROUP
FORMUL      OXO    O1

RESIDUE   OXP     14
CONECT      C2     3 C3   O3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C5     4 C4   H51  H52  H53
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C4     3 C3   C5   H4
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HO2    1 O2
CONECT      H4     1 C4
END   
HET    OXP             14
HETNAM     OXP 2-OXO-3-PENTENOIC ACID
FORMUL      OXP    C5 H6 O3

RESIDUE   OXQ     11
CONECT      O9     2 C6   HO9
CONECT      C6     3 O9   O8   C2
CONECT      O8     1 C6
CONECT      C2     3 C6   C1   N3
CONECT      C1     3 C2   O7   N5
CONECT      O7     2 C1   HO7
CONECT      N3     2 C2   O4
CONECT      O4     2 N3   N5
CONECT      N5     2 C1   O4
CONECT      HO9    1 O9
CONECT      HO7    1 O7
END   
HET    OXQ             11
HETNAM     OXQ 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID
FORMUL      OXQ    C3 H2 N2 O4

RESIDUE   OXR     50
CONECT      O2     1 C4
CONECT      C4     3 O2   C3   C5
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   C17  C16  C6
CONECT      C17    4 C1  H171 H172 H173
CONECT      C16    4 C1  H161 H162 H163
CONECT      C5     3 C4   C18  C6
CONECT      C18    4 C5  H181 H182 H183
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9  H191 H192 H193
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
END   
HET    OXR             50
HETNAM     OXR 4-OXORETINOL
FORMUL      OXR    C20 H28 O2

RESIDUE   OXS     19
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   O4
CONECT      C5     3 C2   C6   O5
CONECT      C6     3 C5   O6   O7
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      O5     1 C5
CONECT      O6     1 C6
CONECT      O7     2 C6   HO7
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
END   
HET    OXS             19
HETNAM     OXS 2-OXALOSUCCINIC ACID
FORMUL      OXS    C6 H6 O7

RESIDUE   OXT    131
CONECT      O71    1 P3'
CONECT      P3'    4 O71  O81  O91  O3'
CONECT      O81    2 P3'  H81
CONECT      O91    2 P3'  H91
CONECT      O3'    2 P3'  C3'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C1'    4 C2'  N92  O4'  H1'
CONECT      N92    3 C1'  C77  C82
CONECT      C77    3 N92  N32  C52
CONECT      N32    2 C77  C22
CONECT      C22    3 N32  N12  H22
CONECT      N12    2 C22  C62
CONECT      C62    3 N12  N62  C52
CONECT      N62    3 C62 H621 H622
CONECT      C52    3 C77  C62  N72
CONECT      N72    2 C52  C82
CONECT      C82    3 N92  N72  H82
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P13
CONECT      P13    4 O5'  O13  O23  O33
CONECT      O13    2 P13  H13
CONECT      O23    1 P13
CONECT      O33    2 P13  P23
CONECT      P23    4 O33  O43  O53  O63
CONECT      O43    2 P23  H43
CONECT      O53    1 P23
CONECT      O63    2 P23  C32
CONECT      C32    4 O63  C31 H321 H322
CONECT      C31    4 C32  C33  C34  C30
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C31 H341 H342 H343
CONECT      C30    4 C31  O30  C94  H30
CONECT      O30    2 C30  HB
CONECT      C94    3 C30  O94  N84
CONECT      O94    1 C94
CONECT      N84    3 C94  C74  H84
CONECT      C74    4 N84  C64 H741 H742
CONECT      C64    4 C74  C54 H641 H642
CONECT      C54    3 C64  O54  N44
CONECT      O54    1 C54
CONECT      N44    3 C54  C35  H44
CONECT      C35    4 N44  C25 H351 H352
CONECT      C25    4 C35  S15 H251 H252
CONECT      S15    2 C25  C40
CONECT      C40    4 S15  O41  C42  H40
CONECT      O41    2 C40  H41
CONECT      C42    3 C40  N43  S16
CONECT      N43    3 C42  C71  C47
CONECT      C71    4 N43  C51 H711 H712
CONECT      C51    3 C71  C41  C61
CONECT      C41    3 C51  N41  N31
CONECT      N41    3 C41 H411 H412
CONECT      N31    2 C41  C21
CONECT      C21    3 N31  CM2  N11
CONECT      CM2    4 C21 HM21 HM22 HM23
CONECT      N11    2 C21  C61
CONECT      C61    3 C51  N11  H61
CONECT      C47    3 N43  CM4  C56
CONECT      CM4    4 C47 HM41 HM42 HM43
CONECT      S16    2 C42  C56
CONECT      C56    3 C47  S16  C66
CONECT      C66    4 C56  C76 H661 H662
CONECT      C76    4 C66  O76 H761 H762
CONECT      O76    2 C76  PA
CONECT      PA     4 O76  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
xxCONECT      H81    1 O81
xxCONECT      H91    1 O91
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      HA     1 O2'
CONECT      H1'    1 C1'
CONECT      H82    1 C82
CONECT      H22    1 C22
CONECT     H621    1 N62
CONECT     H622    1 N62
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H13    1 O13
xxCONECT      H43    1 O43
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H30    1 C30
CONECT      HB     1 O30
CONECT      H84    1 N84
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT      H44    1 N44
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H40    1 C40
CONECT      H41    1 O41
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H61    1 C61
CONECT     H411    1 N41
CONECT     H412    1 N41
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H761    1 C76
CONECT     H762    1 C76
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    OXT            131
HETNAM     OXT 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,1
HETNAM   2 OXT 5S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-H
HETNAM   3 OXT YDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17
HETNAM   4 OXT -TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-1
HETNAM   5 OXT 4,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-
HETNAM   6 OXT 1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ET
HETNAM   7 OXT HYL)-4-METHYL-1,3-THIAZOL-3-IUM 
FORMUL      OXT    C34 H55 N11 O24 P5 S2 1+

RESIDUE   OXX     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD2  OD1
CONECT      OD2    1 CG
CONECT      OD1    2 CG   C2
CONECT      C2     3 OD1  O3   C1
CONECT      O3     1 C2
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HO4
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO4    1 OXT
END   
HET    OXX             20
HETNAM     OXX OXALYL-ASPARTYL ANHYDRIDE
FORMUL      OXX    C6 H6 N1 O7 1-

RESIDUE   OXY      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    OXY              2
HETNAM     OXY OXYGEN MOLECULE
FORMUL      OXY    O2

RESIDUE   OXZ     21
CONECT      C6     4 C5   O6  H1C1 H1C2
CONECT      C5     4 C6   C4   O5   H2
CONECT      C4     4 C5   C3   O4   H3
CONECT      C3     4 C4   C2   O3   H4
CONECT      C2     4 C3   N1  H5C1 H5C2
CONECT      O6     2 C6   HA
CONECT      O5     2 C5   N1
CONECT      O4     2 C4   HB
CONECT      O3     2 C3   HC
CONECT      N1     3 C2   O5   H1
CONECT     H1C1    1 C6
CONECT     H1C2    1 C6
CONECT      H2     1 C5
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT     H5C1    1 C2
CONECT     H5C2    1 C2
CONECT      HA     1 O6
CONECT      HB     1 O4
CONECT      HC     1 O3
CONECT      H1     1 N1
END   
HET    OXZ             21
HETNAM     OXZ TETRAHYDROOXAZINE
FORMUL      OXZ    C5 H11 N1 O4

RESIDUE   OY0     45
CONECT      CAA    4 CAM  HAA HAAA  H23
CONECT      CAB    4 CAT  HAB HABA HABB
CONECT      CAC    4 CAT  HAC HACA HACB
CONECT      CAD    4 CAT  HAD HADA HADB
CONECT      NAE    3 SAU HNAE HNAA
CONECT      OAF    1 CAP
CONECT      OAG    1 SAU
CONECT      OAH    1 SAU
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAL  CAQ  HAJ
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAM    4 CAA  CAN  HAM  H24
CONECT      CAN    4 CAM  CAS  HAN HANA
CONECT      NAO    3 CAP  CAQ HNAO
CONECT      CAP    3 OAF  NAO  CAS
CONECT      CAQ    3 CAI  CAJ  NAO
CONECT      CAR    3 CAK  CAL  SAU
CONECT      CAS    4 CAN  CAP  CAT  HAS
CONECT      CAT    4 CAB  CAC  CAD  CAS
CONECT      SAU    4 NAE  OAG  OAH  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAO    1 NAO
CONECT      HAS    1 CAS
CONECT      H23    1 CAA
CONECT      H24    1 CAM
END   
HET    OY0             45
HETNAM     OY0 (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide
FORMUL      OY0    C15 H24 N2 O3 S1

RESIDUE   OYA     25
CONECT      C14    4 C5  H141 H142 H143
CONECT      C5     4 C14  C6   H51  H52
CONECT      C6     4 C5   C11  H61  H62
CONECT      C11    4 C6   C7  H111 H112
CONECT      C7     4 C11  C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   OAB  H10
CONECT      OAB    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    OYA             25
HETSYN     OYA OCTYL ALDEHYDE
HETNAM     OYA OCTANAL
FORMUL      OYA    C8 H16 O1

RESIDUE   OYJ     58
CONECT      S1     4 N4   O19  O20  C33
CONECT      C2     4 C3   C5   C8   H2
CONECT      C3     4 C2   C7   C9   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O23
CONECT      N6     3 C10  C11  C21
CONECT      C7     3 C3   N14  O24
CONECT      C8     4 C2   N4  H81C H82C
CONECT      C9     4 C3   N4  H91C H92C
CONECT      C10    3 N6   C25  O27
CONECT      C11    3 N6   C13  C28
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C22  H14
CONECT      C15    3 N12  C16  C29
CONECT      C16    3 C13  C15  F34
CONECT      C17    3 C18  C26  F35
CONECT      C18    3 C17  C22  H18
CONECT      O19    1 S1
CONECT      O20    1 S1
CONECT      C21    3 N6   C30  H21
CONECT      C22    3 N14  C18  C36
CONECT      O23    1 C5
CONECT      O24    1 C7
CONECT      C25    3 C10  C31  H25
CONECT      C26    3 C17  C32  CL
CONECT      O27    1 C10
CONECT      C28    3 C11  C29  H28
CONECT      C29    3 C15  C28  H29
CONECT      C30    3 C21  C31  H30
CONECT      C31    3 C25  C30  H31
CONECT      C32    3 C26  C36  H32
CONECT      C33    4 S1  H331 H332 H333
CONECT      F34    1 C16
CONECT      F35    1 C17
CONECT      C36    3 C22  C32  H36
CONECT      CL     1 C26
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H12    1 N12
CONECT      H21    1 C21
CONECT      H14    1 N14
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H30    1 C30
CONECT      H36    1 C36
CONECT      H31    1 C31
CONECT      H32    1 C32
END   
HET    OYJ             58
HETNAM     OYJ (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC 
HETNAM   2 OYJ ACID 3-[(4-CHLORO-3-FLUORO-PHENYL)-AMIDE] 4-{[2-FLUORO-
HETNAM   3 OYJ 4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      OYJ    C24 H21 Cl1 F2 N4 O5 S1

RESIDUE   OYP     60
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C9   HO1
CONECT      C2     3 C1   C3   C10
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C10  C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 O1   O2   C8
CONECT      C10    4 C2   O3   H10 H10A
CONECT      C11    4 O3   C12  H11 H11A
CONECT      C12    2 C11  C13
CONECT      C13    2 C12  C14
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    OYP             60
HETNAM     OYP 3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
FORMUL      OYP    C23 H34 O3

RESIDUE   OYQ     39
CONECT      CAA    4 CAK  HAA HAAA  H19
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      NAC    3 SAS HNAC HNAA
CONECT      OAD    1 CAO
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAI  CAP  HAG
CONECT      CAH    3 CAJ  CAP  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAH  CAQ  HAJ
CONECT      CAK    4 CAA  CAR  HAK  H20
CONECT      CAL    4 CAM  CAO  HAL HALA
CONECT      CAM    4 CAL  CAR  HAM HAMA
CONECT      NAN    3 CAO  CAP HNAN
CONECT      CAO    3 OAD  CAL  NAN
CONECT      CAP    3 CAG  CAH  NAN
CONECT      CAQ    3 CAI  CAJ  SAS
CONECT      CAR    4 CAB  CAK  CAM  HAR
CONECT      SAS    4 NAC  OAE  OAF  CAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT      HAR    1 CAR
CONECT      H19    1 CAA
CONECT      H20    1 CAK
END   
HET    OYQ             39
HETNAM     OYQ (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide
FORMUL      OYQ    C13 H20 N2 O3 S1

RESIDUE   OYS     34
CONECT      NAA    3 SAT HNAA HNAB
CONECT      OAB    1 CAP
CONECT      OAC    1 SAT
CONECT      OAD    1 SAT
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAL  CAR  HAJ
CONECT      CAK    3 CAM  CAR  HAK
CONECT      CAL    3 CAJ  CAS  HAL
CONECT      CAM    3 CAK  CAS  HAM
CONECT      CAN    4 CAP  CAQ  HAN HANA
CONECT      NAO    3 CAP  CAR HNAO
CONECT      CAP    3 OAB  CAN  NAO
CONECT      CAQ    3 CAH  CAI  CAN
CONECT      CAR    3 CAJ  CAK  NAO
CONECT      CAS    3 CAL  CAM  SAT
CONECT      SAT    4 NAA  OAC  OAD  CAS
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAO    1 NAO
END   
HET    OYS             34
HETNAM     OYS 2-phenyl-N-(4-sulfamoylphenyl)acetamide
FORMUL      OYS    C14 H14 N2 O3 S1

RESIDUE   OZ2    117
CONECT      P      4 O3G  OP1  OP2  OP3
CONECT      C1     3 O1   C2   O1G
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1B    3 O1B  C2B  O2G
CONECT      O1B    1 C1B
CONECT      C1G    4 O1G  C2G  H1G H1GA
CONECT      O1G    2 C1   C1G
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C1B  C2G
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      C3G    4 C2G  O3G  H3G H3GA
CONECT      O3G    2 P    C3G
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      C5B    4 C4B  C6B  H5B H5BA
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    4 C7B  C9B  H8B H8BA
CONECT      C9B    4 C8B  CB0  H9B H9BA
CONECT      CB0    4 C9B  CB1  HB0 HB0A
CONECT      CB1    4 CB0  CB2  HB1 HB1A
CONECT      CB2    4 CB1  CB3  HB2 HB2A
CONECT      CB3    4 CB2  HB3 HB3A HB3B
CONECT      CG1    4 CG2  OP3  HG1 HG1A
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CG2 HOG2
CONECT      CG3    4 CG2  OG3  HG3 HG3A
CONECT      OG3    2 CG3 HOG3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P    CG1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2G    1 C2G
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3G    1 C3G
CONECT     H3GA    1 C3G
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H9B    1 C9B
CONECT     H9BA    1 C9B
CONECT      HB0    1 CB0
CONECT     HB0A    1 CB0
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT     HB2A    1 CB2
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT     HB3B    1 CB3
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HG2    1 CG2
CONECT     HOG2    1 OG2
CONECT      HG3    1 CG3
CONECT     HG3A    1 CG3
CONECT     HOG3    1 OG3
xxCONECT     HOP2    1 OP2
END   
HET    OZ2            117
HETNAM     OZ2 (2R)-3-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph
HETNAM   2 OZ2 osphoryl]oxy}-2-[(6Z)-tridec-6-enoyloxy]propyl (9Z)-oct
HETNAM   3 OZ2 adec-9-enoate
FORMUL      OZ2    C37 H69 O10 P1

RESIDUE   OZR     40
CONECT      C1     4 C2   C5   O7   H1
CONECT      C2     4 C1   C3   O8   H2
CONECT      C3     4 C2   O4   H3   H3A
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C9   H6
CONECT      O7     2 C1   HO7
CONECT      O8     2 C2   HO8
CONECT      C9     3 C6   C10  H9
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 N11  C13  O22
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  O20
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N19
CONECT      C18    3 C13  C17  H18
CONECT      N19    3 C17  O23  O24
CONECT      O20    2 C14 HO20
CONECT      O21    2 C15 HO21
CONECT      O22    1 C12
CONECT      O23    1 N19
CONECT      O24    1 N19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT     HO21    1 O21
END   
HET    OZR             40
HETNAM     OZR N-[(E)-3-[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]prop-2-en
HETNAM   2 OZR yl]-2,3-dihydroxy-5-nitro-benzamide
FORMUL      OZR    C14 H16 N2 O8

RESIDUE   OZS     50
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   N7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      N7     3 C3   C11  C12
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C16  H10
CONECT      C11    3 N7   N14  H11
CONECT      C12    3 N7   C13  H12
CONECT      C13    3 C12  N14  C15
CONECT      N14    2 C11  C13
CONECT      C15    4 C13  F29  F30  F31
CONECT      C16    4 C10  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  C19  O28
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  O26
CONECT      C21    3 C20  C22  O27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  N25
CONECT      C24    3 C19  C23  H24
CONECT      N25    3 C23  O32  O33
CONECT      O26    2 C20 HO26
CONECT      O27    2 C21 HO27
CONECT      O28    1 C18
CONECT      F29    1 C15
CONECT      F30    1 C15
CONECT      F31    1 C15
CONECT      O32    1 N25
CONECT      O33    1 N25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT     HO27    1 O27
END   
HET    OZS             50
HETNAM     OZS N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(trifluorome
HETNAM   2 OZS thyl)imidazol-1-yl]oxolan-2-yl]prop-2-enyl]-2,3-dihydro
HETNAM   3 OZS xy-5-nitro-benzamide
FORMUL      OZS    C18 H17 F3 N4 O8

RESIDUE   OZT     17
CONECT      O1     2 C2   C5
CONECT      C2     4 O1   CA   C7   H2
CONECT      CA     4 C2   N    C    HA
CONECT      N      3 CA   C5   HN
CONECT      C5     3 O1   N    O6
CONECT      O6     1 C5
CONECT      C7     4 C2   H17  H27  H37
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H37    1 C7
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    OZT             17
HETNAM     OZT (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic aci
HETNAM   2 OZT d
FORMUL      OZT    C5 H7 N1 O4

RESIDUE   OZZ     50
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   O4   N7   H3
CONECT      O4     2 C3   C5
CONECT      C5     4 C1   O4   C6   H5
CONECT      C6     3 C5   C10  H6
CONECT      N7     3 C3   C26  C29
CONECT      O8     2 C1   HO8
CONECT      O9     2 C2   HO9
CONECT      C10    3 C6   C11  H10
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  O23
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  O21
CONECT      C16    3 C15  C17  O22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N20
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C18  O24  O25
CONECT      O21    2 C15 HO21
CONECT      O22    2 C16 HO22
CONECT      O23    1 C13
CONECT      O24    1 N20
CONECT      O25    1 N20
CONECT      C26    3 N7   C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C30  O31
CONECT      C29    3 N7   C30  H29
CONECT      C30    3 C28  C29  H30
CONECT      O31    1 C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    OZZ             50
HETNAM     OZZ N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1
HETNAM   2 OZZ -yl)oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benz
HETNAM   3 OZZ amide
FORMUL      OZZ    C19 H19 N3 O9

RESIDUE     P     44
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C6A  H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C6A    4 N2   C7A H6A1 H6A2
CONECT      C7A    4 C6A  C8A H7A1 H7A2
CONECT      C8A    4 N1   C7A H8A1 H8A2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
END   
HET    P               44
HETNAM     P   2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE
FORMUL      P      C13 H18 N5 O7 P1

RESIDUE   P01     52
CONECT      CL1    1 C5A
CONECT      C5A    3 CL1  C6A  C4A
CONECT      C6A    3 C5A  C1A  H6A
CONECT      C1A    3 C6A  C2A  N6
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C5A  C3A  H4A
CONECT      N6     3 C1A  C6   HN6
CONECT      C6     3 N6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C4     3 C5   N9   N3
CONECT      N9     3 C4   C10  C8
CONECT      C10    4 N9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      C8     3 N7   N9   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   N21
CONECT      N1     2 C6   C2
CONECT      N21    3 C2   C22  H21
CONECT      C22    4 N21  C25  C23  H22
CONECT      C25    4 C22  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT      H6A    1 C6A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      HN6    1 N6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H8     1 C8
CONECT      H21    1 N21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
END   
HET    P01             52
HETSYN     P01 PURVALANOL A
HETNAM     P01 2-({6-[(3-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL
HETNAM   2 P01 }AMINO)-3-METHYLBUTAN-1-OL
FORMUL      P01    C19 H25 Cl1 N6 O1

RESIDUE   P03     37
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H2   H2A
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      O3     2 C5   C6
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C8   C9
CONECT      C5     4 O3   C4   H5   H5A
CONECT      O5     2 C10  HO5
CONECT      C6     4 O3   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 O4   C7   H8   H8A
CONECT      C9     4 O4   C10  H9   H9A
CONECT      C10    4 O5   C9   H10 H10A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    P03             37
HETNAM     P03 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol
FORMUL      P03    C10 H22 O5

RESIDUE   P04     48
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C33
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12  C13  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C11  C12  H13 H13A
CONECT      N17    3 C07  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      N27    3 C20  C28 HN27
CONECT      C28    3 N27  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C03  C32  H33 H33A
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
END   
HET    P04             48
HETNAM     P04 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azen
HETNAM   2 P04 ometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacy
HETNAM   3 P04 clohexadecin-8(9H)-one
FORMUL      P04    C19 H21 N7 O1

RESIDUE   P05     50
CONECT      N21    3 C8  HN21 HN2A
CONECT      C8     4 N21  C9   C7   H8
CONECT      C9     3 C8   O25  N22
CONECT      O25    1 C9
CONECT      C7     4 C8   C4   H7   H7A
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C2     3 C3   C1   H2
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      N22    3 C9   C13  C10
CONECT      C13    4 N22  C14  C12  H13
CONECT      C14    3 C13  O26  N23
CONECT      O26    1 C14
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 N22  C11  H10 H10A
CONECT      C15    4 C16  N23  H15 H15A
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N24  H18
CONECT      C19    3 C20  N24  H19
CONECT      C20    3 C16  C19  H20
CONECT      N23    3 C14  C15 HN23
CONECT      N24    2 C18  C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HN23    1 N23
END   
HET    P05             50
HETNAM     P05 D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide
FORMUL      P05    C20 H24 N4 O2

RESIDUE   P08     51
CONECT      CAN    4 CAL  NBA HAN1 HAN2
CONECT      CAL    4 CAN  OAQ HAL1 HAL2
CONECT      OAQ    2 CAL  CAM
CONECT      CAM    4 OAQ  CAO HAM1 HAM2
CONECT      CAO    4 CAM  NBA HAO1 HAO2
CONECT      NBA    3 CAN  CAO  CAU
CONECT      CAU    3 NBA  CAJ  OAR
CONECT      CAJ    3 CAU  CAW  HAJ
CONECT      CAW    3 CAJ  OAC  CAX
CONECT      OAC    1 CAW
CONECT      OAR    2 CAU  CAY
CONECT      CAY    3 OAR  CAX  CAV
CONECT      CAX    3 CAW  CAY  CAK
CONECT      CAK    3 CAX  CAS  HAK
CONECT      CAS    3 CAK  CAA  CAI
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT      CAI    3 CAS  CAV  HAI
CONECT      CAV    3 CAY  CAI  CAZ
CONECT      CAZ    4 CAV  CAB  NAP  HAZ
CONECT      CAB    4 CAZ HAB1 HAB2 HAB3
CONECT      NAP    3 CAZ  CAT  HAP
CONECT      CAT    3 NAP  CAG  CAH
CONECT      CAG    3 CAT  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAT  CAF  HAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 CAI
CONECT      HAZ    1 CAZ
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAP    1 NAP
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    P08             51
HETNAM     P08 PIK-108
FORMUL      P08    C22 H24 N2 O3

RESIDUE   P09     46
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      OAC    2 CAS HOAC
CONECT      OAD    1 CAT
CONECT      OAE    1 CAS
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAZ  HAH
CONECT      CAI    3 CAG  CBA  HAI
CONECT      CAJ    3 CAM  CAU  HAJ
CONECT      CAK    3 CAN  CAW  HAK
CONECT      CAL    3 CAO  CAW  HAL
CONECT      CAM    3 CAJ  CAY  HAM
CONECT      CAN    3 CAK  CAX  HAN
CONECT      CAO    3 CAL  CAX  HAO
CONECT      CAP    3 CAV  CAY  HAP
CONECT      NAQ    3 CAT  CAW HNAQ
CONECT      OAR    2 CAX  CAY
CONECT      CAS    3 OAC  OAE  CAZ
CONECT      CAT    3 OAD  NAQ  CBA
CONECT      CAU    3 CAA  CAJ  CAV
CONECT      CAV    3 CAB  CAP  CAU
CONECT      CAW    3 CAK  CAL  NAQ
CONECT      CAX    3 CAN  CAO  OAR
CONECT      CAY    3 CAM  CAP  OAR
CONECT      CAZ    3 CAH  CAS  CBA
CONECT      CBA    3 CAI  CAT  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    P09             46
HETSYN     P09 BPH-1299
HETNAM     P09 2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic aci
HETNAM   2 P09 d
FORMUL      P09    C22 H19 N1 O4

RESIDUE   P0A     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAG  HB   HBA
CONECT      OAB    1 CAJ
CONECT      OAD    2 CAJ HOAD
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CB   CAF  HAG HAGA
CONECT      CAH    4 CAF  CAJ  HAH HAHA
CONECT      CAJ    3 OAB  OAD  CAH
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HOXT    1 OXT
END   
HET    P0A             25
HETNAM     P0A (2R)-2-aminoheptanedioic acid
FORMUL      P0A    C7 H13 N1 O4

RESIDUE   P0D     41
CONECT      O2     2 C    H1
CONECT      C      3 O2   O1   C2'
CONECT      O1     1 C
CONECT      C2'    4 C    C1'  C3'  H2
CONECT      C1'    4 C2'  P1   H3   H4
CONECT      P1     4 C1'  O1P  C1   O2P
CONECT      O1P    1 P1
CONECT      C2     4 C1   H5   H6   H7
CONECT      C1     4 P1   C2   N1   H8
CONECT      N1     3 C1   H9   H10
CONECT      O2P    2 P1   P2
CONECT      P2     4 O2P  O4P  O3P  O5P
CONECT      O4P    2 P2   H12
CONECT      O3P    2 P2   H13
CONECT      O5P    1 P2
CONECT      C3'    4 C2'  C31  H14  H15
CONECT      C31    3 C3'  C33  C32
CONECT      C33    3 C31  C35  H16
CONECT      C35    3 C33  C36  H17
CONECT      C36    3 C35  C34  H18
CONECT      C34    3 C36  C32  H19
CONECT      C32    3 C31  C34  H20
CONECT      H1     1 O2
CONECT      H2     1 C2'
CONECT      H3     1 C1'
CONECT      H4     1 C1'
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C2
CONECT      H8     1 C1
CONECT      H9     1 N1
CONECT      H10    1 N1
xxCONECT      H12    1 O4P
xxCONECT      H13    1 O3P
CONECT      H14    1 C3'
CONECT      H15    1 C3'
CONECT      H16    1 C33
CONECT      H17    1 C35
CONECT      H18    1 C36
CONECT      H19    1 C34
CONECT      H20    1 C32
END   
HET    P0D             41
HETNAM     P0D (2S)-3-[(S)-[(1R)-1-aminoethyl](phosphonooxy)phosphoryl
HETNAM   2 P0D ]-2-benzylpropanoic acid
FORMUL      P0D    C12 H19 N1 O7 P2

RESIDUE   P0E    122
CONECT      O1     2 C2   C11
CONECT      C2     4 O1   C3   C4   H2
CONECT      C3     4 C2   O5  H31A H32A
CONECT      C4     4 C2   O6   H41  H42
CONECT      O5     2 C3   C13
CONECT      O6     2 C4   P8
CONECT      O7     1 P8
CONECT      P8     4 O6   O7   O9   O10
CONECT      O9     2 P8   HO9
CONECT      O10    2 P8   C47
CONECT      C11    3 O1   O12  C15
CONECT      O12    1 C11
CONECT      C13    3 O5   O14  C24
CONECT      O14    1 C13
CONECT      C15    4 C11  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C34  H23
CONECT      C24    4 C13  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    4 C32  C35 H331 H332
CONECT      C34    4 C23  C42 H341 H342
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40 H411 H412 H413
CONECT      C42    4 C34  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT      C47    4 O10  C48 H471 H472
CONECT      C48    4 C47  O49 H481 H482
CONECT      O49    2 C48  H49
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
xxCONECT      HO9    1 O9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H49    1 O49
END   
HET    P0E            122
HETSYN     P0E (2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYE
HETSYN   2 P0E THOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE
HETNAM     P0E PHOSPHATIDYL ETHANOL
FORMUL      P0E    C39 H73 O9 P1

RESIDUE   P0G     53
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAB    4 CBA  HAB HABA HABB
CONECT      CAC    4 CBA  HAC HACA HACB
CONECT      OAD    1 CAS
CONECT      OAE    2 CAU HOAE
CONECT      OAF    2 CAZ HOAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAT  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAL  CAU  HAK
CONECT      CAL    3 CAK  CAW  HAL
CONECT      CAM    4 OAR  CAS  HAM HAMA
CONECT      CAN    4 NAP  CAZ  HAN HANA
CONECT      CAO    4 CAV  CBA  HAO HAOA
CONECT      NAP    3 CAN  CBA HNAP
CONECT      NAQ    3 CAS  CAX HNAQ
CONECT      OAR    2 CAM  CAY
CONECT      CAS    3 OAD  CAM  NAQ
CONECT      CAT    3 CAA  CAI  CAV
CONECT      CAU    3 OAE  CAK  CAX
CONECT      CAV    3 CAJ  CAO  CAT
CONECT      CAW    3 CAL  CAY  CAZ
CONECT      CAX    3 NAQ  CAU  CAY
CONECT      CAY    3 OAR  CAW  CAX
CONECT      CAZ    4 OAF  CAN  CAW  HAZ
CONECT      CBA    4 CAB  CAC  CAO  NAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT      HAZ    1 CAZ
END   
HET    P0G             53
HETNAM     P0G 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}
HETNAM   2 P0G -1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one
FORMUL      P0G    C21 H26 N2 O4

RESIDUE   P0H     40
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   CA1  HN1
CONECT      CA1    4 N1   C9   HA1 HA1A
CONECT      C9     3 CA1  O3   N
CONECT      O3     1 C9
CONECT      N      3 C9   CA   CD
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 N    CG   HD   HDA
CONECT      OXT    2 C   HOXT
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT     HOXT    1 OXT
END   
HET    P0H             40
HETNAM     P0H N-[(benzyloxy)carbonyl]glycyl-L-proline
FORMUL      P0H    C15 H18 N2 O5

RESIDUE   P0L     43
CONECT      C      3 O    C4   OXT
CONECT      N      3 C3   H    H2
CONECT      O      1 C
CONECT      P1     4 O2   O3   C3   O4
CONECT      C2     3 C7   C14  H1
CONECT      O2     1 P1
CONECT      O3     2 P1   H3
CONECT      C3     4 N    P1   C5   H4
CONECT      C4     4 C    O4   C6   H5
CONECT      O4     2 P1   C4
CONECT      C5     4 C3   C8   H6   H7
CONECT      C6     4 C4   C9   H8   H9
CONECT      C7     3 C2   C10  H10
CONECT      C8     4 C5   C11  C12  H11
CONECT      C9     3 C6   C10  C13
CONECT      C10    3 C7   C9   H12
CONECT      C11    4 C8   H13  H14  H15
CONECT      C12    4 C8   H16  H17  H18
CONECT      C13    3 C9   C14  H19
CONECT      C14    3 C2   C13  H20
CONECT      H      1 N
CONECT      H1     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C12
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    P0L             43
HETNAM     P0L (2S)-2-{[(S)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosp
HETNAM   2 P0L horyl]oxy}-3-phenylpropanoic acid
FORMUL      P0L    C14 H22 N1 O5 P1

RESIDUE   P0P     29
CONECT      O3     2 C3   HO3
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 O3   C2   C4
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   O4A  O4B  H4A
CONECT      O4A    2 C4A  H1
CONECT      O4B    2 C4A  H4B
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H4A    1 C4A
CONECT      H1     1 O4A
CONECT      H4B    1 O4B
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    P0P             29
HETNAM     P0P [4-(DIHYDROXYMETHYL)-5-HYDROXY-6-METHYLPYRIDIN-3-YL]MET
HETNAM   2 P0P HYL DIHYDROGEN PHOSPHATE
FORMUL      P0P    C8 H12 N1 O7 P1

RESIDUE   P0Y     58
CONECT      N      3 CA1  H    H2
CONECT      CA1    4 N    CC   CB1  HA1
CONECT      CC     4 CA1  O1   CM   HC
CONECT      O1     2 CC   HOR
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 CC   N11  HM1  HM2
CONECT      N11    3 CM   C21  C61
CONECT      C21    4 N11  C31  C    H1
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  S    H41
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C      3 C21  O    OXT
CONECT      O      1 C
CONECT      N12    2 C22  C62
CONECT      C22    3 N12  C32  H21
CONECT      C32    3 C22  C42  CE
CONECT      C42    3 C32  C52  H42
CONECT      C52    3 C42  C62  H53
CONECT      C62    3 N12  C52  H63
CONECT      CE     4 C32  S    H11  H2A
CONECT      S      2 C41  CE
CONECT      H      1 N
CONECT      HA1    1 CA1
CONECT      HC     1 CC
CONECT      HOR    1 O1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H1     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H21    1 C22
CONECT      H42    1 C42
CONECT      H53    1 C52
CONECT      H63    1 C62
CONECT      H11    1 CE
CONECT      H2A    1 CE
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    P0Y             58
HETNAM     P0Y (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[
HETNAM   2 P0Y (pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic ac
HETNAM   3 P0Y id
FORMUL      P0Y    C22 H29 N3 O3 S1

RESIDUE   P10     64
CONECT      C12    3 C2   O13  C14
CONECT      C2     4 C12  O1  H021 H022
CONECT      O1     2 C2   H01
CONECT      O13    1 C12
CONECT      C14    4 C12  C15  N23  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C14  C24  H23
CONECT      C24    3 N23  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N34  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N34    3 C26  C35  H34
CONECT      C35    3 N34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C39 H381 H382
CONECT      C39    3 C38  C40  C44
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  N43  H42
CONECT      N43    2 C42  C44
CONECT      C44    3 C39  N43  H44
CONECT     H021    1 C2
CONECT     H022    1 C2
CONECT      H01    1 O1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 N34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H44    1 C44
END   
HET    P10             64
HETNAM     P10 [1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENY
HETNAM   2 P10 L-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
FORMUL      P10    C27 H29 N3 O5

RESIDUE   P11    122
CONECT      C2     3 N3   N2   C1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   N2   H5
CONECT      N2     3 C2   C5   C3
CONECT      C3     4 N2   H31 H32A  H33
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C9   HN1
CONECT      C7     3 C8   N5   C6
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C9   N5   H10
CONECT      N5     3 C7   C10  C11
CONECT      C11    4 N5  H111 H112 H113
CONECT      C6     3 C7   O2   N4
CONECT      O2     1 C6
CONECT      N4     3 C6   C13  HN4
CONECT      C13    4 N4   C14 H131 H132
CONECT      C14    4 C13  C12 H141 H142
CONECT      C12    3 C14  O3   N6
CONECT      O3     1 C12
CONECT      N6     3 C12  C18  HN6
CONECT      C16    3 N9   N8   C15
CONECT      N9     2 C16  C18
CONECT      C18    3 N6   N9   C19
CONECT      C19    3 C18  N8   H19
CONECT      N8     3 C16  C19  C17
CONECT      C17    4 N8  H171 H172 H173
CONECT      C15    3 C16  O4   N7
CONECT      O4     1 C15
CONECT      N7     3 C15  C21  HN7
CONECT      C21    4 N7   C22 H211 H212
CONECT      C22    4 C21  C20 H221 H222
CONECT      C20    3 C22  O5   N10
CONECT      O5     1 C20
CONECT      N10    3 C20  C26 H10N
CONECT      C24    3 N13  N12  C23
CONECT      N13    2 C24  C26
CONECT      C26    3 N10  N13  C27
CONECT      C27    3 C26  N12  H27
CONECT      N12    3 C24  C27  C25
CONECT      C25    4 N12 H251 H252 H253
CONECT      C23    3 C24  O6   N11
CONECT      O6     1 C23
CONECT      N11    3 C23  C31 H11N
CONECT      C29    3 C30  N15  C28
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 N11  C30  C32
CONECT      C32    3 C31  N15  H32
CONECT      N15    3 C29  C32  C33
CONECT      C33    4 N15 H331 H332 H333
CONECT      C28    3 C29  O7   N14
CONECT      O7     1 C28
CONECT      N14    3 C28  C35 H14N
CONECT      C35    4 N14  C36 H351 H352
CONECT      C36    4 C35  C34 H361 H362
CONECT      C34    3 C36  O8   N16
CONECT      O8     1 C34
CONECT      N16    3 C34  C37 H16N
CONECT      C37    4 N16  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  N17 H391 H392
CONECT      N17    4 C39  C40  C41 H17N
CONECT      C40    4 N17 H401 H402 H403
CONECT      C41    4 N17 H411 H412 H413
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN4    1 N4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN6    1 N6
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN7    1 N7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H10N    1 N10
CONECT      H27    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H11N    1 N11
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H14N    1 N14
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H16N    1 N16
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H17N    1 N17
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    P11            122
HETNAM     P11 IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-I
HETNAM   2 P11 MIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
FORMUL      P11    C41 H56 N17 O8 1+

RESIDUE   P12     52
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   OA1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   CA
CONECT      C1     3 C2   C6   OA
CONECT      C6     3 C5   C1   H6
CONECT      OA     2 C1   CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     4 CD   HE1  HE2  HE3
CONECT      CG1    4 CD1  NB  HG11 HG12
CONECT      CD1    4 CG1  NE1 HD11 HD12
CONECT      NE1    3 CD1  CD2  CZ
CONECT      CD2    4 NE1  CG2 HD21 HD22
CONECT      CG2    4 CD2  NB  HG21 HG22
CONECT      NB     4 CG1  CG2  CA   HB
CONECT      CA     4 C2   NB   HA1  HA2
CONECT      CZ     3 NE1  NH1  NH2
CONECT      NH1    2 CZ  HH11
CONECT      NH2    3 CZ  HH21 HH22
CONECT      OA1    2 C4   CB1
CONECT      CB1    4 OA1 HB11 HB12  HB3
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT      HE2    1 NE
CONECT      HE3    1 NE
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      HB     1 NB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HH11    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB3    1 CB1
END   
HET    P12             52
HETSYN     P12 RBT205 INHIBITOR
HETNAM     P12 4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOX
HETNAM   2 P12 YBENZYL]PIPERAZIN-1-IUM
FORMUL      P12    C16 H29 N5 O2 2+

RESIDUE   P13     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C51
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CA1
CONECT      C5     3 C4   C6   O
CONECT      C6     3 C1   C5   H6
CONECT      N      3 CB  HN1A  HN2
CONECT      CB     4 N    CA   HB1  HB2
CONECT      CA     4 CB   C    HA1  HA2
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C5   C
CONECT      CA1    4 C4   NB  HA11 HA12
CONECT      NB     3 CA1  CG  HB11
CONECT      CG     4 NB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CH1  CH2
CONECT      CH1    4 NE   CI1 HH11 HH12
CONECT      CI1    4 CH1  NJ  HI11 HI12
CONECT      NJ     3 CI1  CI2  HJ1
CONECT      CI2    4 NJ   CH2 HI21 HI22
CONECT      CH2    4 NE   CI2 HH21 HH22
CONECT      N1     3 C21  C81  HN1
CONECT      C21    3 N1   C31  H2
CONECT      C31    3 C21  C91  H31
CONECT      C41    3 C51  C91  H4
CONECT      C51    3 C2   C41  C61
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 C61  C81  H7
CONECT      C81    3 N1   C71  C91
CONECT      C91    3 C31  C41  C81
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 NB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HI11    1 CI1
CONECT     HI12    1 CI1
CONECT      HJ1    1 NJ
CONECT     HI21    1 CI2
CONECT     HI22    1 CI2
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      HN1    1 N1
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H4     1 C41
CONECT      H61    1 C61
CONECT      H7     1 C71
END   
HET    P13             63
HETSYN     P13 RBT550 INHIBITOR
HETNAM     P13 N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIP
HETNAM   2 P13 ERAZIN-1-YLETHYL)AMINE
FORMUL      P13    C24 H33 N5 O1

RESIDUE   P14     56
CONECT      C1     3 C2   C6   OA
CONECT      C2     3 C1   C3   CA
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      OA     2 C1   CB
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   HD
CONECT      CE     3 ND   NZ1  NZ2
CONECT      NZ1    3 CE  HZ11 HZ12
CONECT      NZ2    3 CE  HZ21 HZ22
CONECT      CA     4 C2   NB   HA1  HA2
CONECT      NB     3 CA   CG1 HB11
CONECT      CG1    4 NB   CD  HG11 HG12
CONECT      CD     4 CG1  CE1  HD1  HD2
CONECT      CE1    4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE1  NH   HZ1  HZ2
CONECT      NH     3 CZ   CI   HH
CONECT      CI     3 NH   NJ1  NJ2
CONECT      NJ1    3 CI  HJ11 HJ12
CONECT      NJ2    3 CI  HJ21 HJ22
CONECT      O1     2 C4   C11
CONECT      C11    4 O1   H11  H12  H13
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 ND
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HB11    1 NB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE1
CONECT      HE2    1 CE1
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      HH     1 NH
CONECT     HJ11    1 NJ1
CONECT     HJ12    1 NJ1
CONECT     HJ21    1 NJ2
CONECT     HJ22    1 NJ2
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
END   
HET    P14             56
HETSYN     P14 RBT203 INHIBITOR
HETNAM     P14 N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]MET
HETNAM   2 P14 HYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE
FORMUL      P14    C16 H31 N7 O2 2+

RESIDUE   P15     48
CONECT      C13    4 O6  H131 H132 H133
CONECT      O6     2 C13  C12
CONECT      C12    4 O6   C11 H121 H122
CONECT      C11    4 C12  O5  H111 H112
CONECT      O5     2 C11  C10
CONECT      C10    4 O5   C9  H101 H102
CONECT      C9     4 C10  O4   H91  H92
CONECT      O4     2 C9   C8
CONECT      C8     4 O4   C7   H81  H82
CONECT      C7     4 C8   O3   H71  H72
CONECT      O3     2 C7   C6
CONECT      C6     4 O3   C5   H61  H62
CONECT      C5     4 C6   O2   H51  H52
CONECT      O2     2 C5   C4
CONECT      C4     4 O2   C3   H41  H42
CONECT      C3     4 C4   O1   H31  H32
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   OXT  H11  H12
CONECT      OXT    2 C1  HOXT
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HOXT    1 OXT
END   
HET    P15             48
HETNAM     P15 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL
FORMUL      P15    C13 H28 O7

RESIDUE   P16     45
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N9   C8
CONECT      N9     3 C7   C10  HN9
CONECT      C10    3 N9   N11  N15
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C16  C14
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  O21  N19
CONECT      O21    1 C18
CONECT      N19    3 C18  C14  C20
CONECT      C14    3 C13  N19  N15
CONECT      N15    2 C10  C14
CONECT      C20    4 N19 H201 H202 H203
CONECT      C22    3 C17  C27  C23
CONECT      C27    3 C22 CL28  C26
CONECT     CL28    1 C27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24 CL29
CONECT     CL29    1 C23
CONECT      C8     3 C3   C7   H8
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H8     1 C8
END   
HET    P16             45
HETSYN     P16 PD166326
HETNAM     P16 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMIN
HETNAM   2 P16 O}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
FORMUL      P16    C21 H16 Cl2 N4 O2

RESIDUE   P17     45
CONECT      S2     2 C3   C1
CONECT      C3     3 S2   C8   C4
CONECT      C8     3 C3   C7   H10
CONECT      C7     3 C8   N9   C6
CONECT      N9     3 C7   C10  H1
CONECT      C10    3 N9   N15  N11
CONECT      N15    2 C10  C14
CONECT      C14    3 N15  N19  C13
CONECT      N19    3 C14  C20  C18
CONECT      C20    4 N19  H4   H5   H6
CONECT      C18    3 N19  O21  C17
CONECT      O21    1 C18
CONECT      C17    3 C18  C22  C16
CONECT      C22    3 C17  C27  C23
CONECT      C27    3 C22  C26  CL2
CONECT      CL1    1 C23
CONECT      C26    3 C27  C25  H7
CONECT      C25    3 C26  C24  H8
CONECT      C24    3 C25  C23  H9
CONECT      C23    3 C22  CL1  C24
CONECT      CL2    1 C27
CONECT      C16    3 C17  C13  H3
CONECT      C13    3 C14  C16  C12
CONECT      C12    3 C13  N11  H2
CONECT      N11    2 C10  C12
CONECT      C6     3 C7   C5   H16
CONECT      C5     3 C6   C4   H15
CONECT      C4     3 C3   C5   H14
CONECT      C1     4 S2   H11  H12  H13
CONECT      H10    1 C8
CONECT      H1     1 N9
CONECT      H4     1 C20
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C26
CONECT      H8     1 C25
CONECT      H9     1 C24
CONECT      H3     1 C16
CONECT      H2     1 C12
CONECT      H16    1 C6
CONECT      H15    1 C5
CONECT      H14    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    P17             45
HETSYN     P17 PD173955
HETNAM     P17 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PH
HETNAM   2 P17 ENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
FORMUL      P17    C21 H16 Cl2 N4 O1 S1

RESIDUE   P18     21
CONECT      O      1 C
CONECT      C      3 O    C1   C3
CONECT      C1     4 C    C2  H11C H12C
CONECT      C2     4 C1   OXT H21C H22C
CONECT      C3     3 C    C8   C4
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      OXT    2 C2   HXT
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HXT    1 OXT
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    P18             21
HETNAM     P18 3-hydroxy-1-phenylpropan-1-one
FORMUL      P18    C9 H10 O2

RESIDUE   P19     37
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C07  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    P19             37
HETNAM     P19 N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
FORMUL      P19    C17 H14 N6

RESIDUE   P1A     77
CONECT      C5     4 C10  C4   C6   H5
CONECT      C10    4 C5   C1   C9   C19
CONECT      C1     4 C10  C2   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C5   C3   H41  H42
CONECT      C9     4 C10  C11  C8   H9
CONECT      C19    4 C10 H191 H192 H193
CONECT      C11    4 C9   C12 H111 H112
CONECT      C8     3 C9   C14  C7
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  O14  C15
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C17    4 C13  C20  C16  H17
CONECT      O14    2 C14  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C20    4 C17  C22  O20  C21
CONECT      C16    4 C17  C15 H161 H162
CONECT      C22    4 C20  O22  C23  H22
CONECT      O20    2 C20  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C6     3 C5   C7   O6
CONECT      C7     3 C8   C6   H7
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O22    2 C22  H1
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O6     1 C6
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H9     1 C9
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H17    1 C17
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H1     1 O22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    P1A             77
HETSYN     P1A PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXY
HETSYN   2 P1A ECDYSONE,
HETNAM     P1A 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE
FORMUL      P1A    C27 H44 O6

RESIDUE   P1B     45
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C5     4 C4   S1   C6   H5
CONECT      S1     2 C5   C2
CONECT      C2     3 N3   S1   O2
CONECT      O2     1 C2
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C21    3 C20  C22  H21
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   O13
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      O13    2 C10  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  C17 H151 H152
CONECT      C24    4 C23 H241 H242 H243
CONECT      C23    4 C24  C20 H231 H232
CONECT      C20    3 C21  C23  C19
CONECT      C19    3 C20  N18  H19
CONECT      N18    2 C19  C17
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 C15  N18  C22
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H19    1 C19
END   
HET    P1B             45
HETSYN     P1B PIOGLITAZONE
HETNAM     P1B (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-th
HETNAM   2 P1B iazolidine-2,4-dione
FORMUL      P1B    C19 H20 N2 O3 S1

RESIDUE   P1C     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  N29  S    H16
CONECT      O18    1 C13
CONECT      O19    1 C1
CONECT      O20    2 C1   H20
CONECT      N29    3 C13  C16  C30
CONECT      C30    3 N29  C31  C32
CONECT      C31    3 C30  O42  O43
CONECT      C32    3 C30  C33  C37
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32  S   H371 H372
CONECT      O42    2 C31 H421
CONECT      O43    1 C31
CONECT      S      2 C16  C37
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H16    1 C16
CONECT      H20    1 O20
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H421    1 O42
END   
HET    P1C             43
HETNAM     P1C DEACETOXYCEPHALOSPORIN-C
FORMUL      P1C    C14 H19 N3 O6 S1

RESIDUE   P1D     41
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O4   O2   C1P
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     4 C1P  O3'  O2'  H1
CONECT      O3'    2 C1   C3'
CONECT      O2'    2 C1   C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  C9   H1'
CONECT      C9     3 C1'  C8   C4
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H1     1 C1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT      H2     1 C2
CONECT      HN1    1 N1
END   
HET    P1D             41
HETSYN     P1D 9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1D ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-
HETNAM   2 P1D 3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][
HETNAM   3 P1D 1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID
FORMUL      P1D    C13 H16 N3 O8 P1

RESIDUE   P1E     56
CONECT      C4     3 N7   C5   C3
CONECT      C6     3 C5   C1   H6
CONECT      C9     3 N14  N10  N7
CONECT      C13    3 C12  N14  H13
CONECT      F22    1 C15
CONECT      C15    4 F22  F16  F21  C12
CONECT      F16    1 C15
CONECT      F21    1 C15
CONECT      C12    3 C13  C15  C11
CONECT      N14    2 C9   C13
CONECT      C11    3 C12  N8   N10
CONECT      N8     3 C11  C25  HN8
CONECT      C25    4 N8   C28  C24  H25
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    4 C28  C27  H31 H31A
CONECT      C27    4 C31  C24  H27 H27A
CONECT      C24    4 C25  C27  N26  H24
CONECT      N26    3 C24  C30  C29
CONECT      C30    4 N26  H30 H30A H30B
CONECT      C29    4 N26  H29 H29A H29B
CONECT      N10    2 C9   C11
CONECT      N7     3 C4   C9   HN7
CONECT      C5     3 C4   C6   H5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   S18
CONECT      S18    4 C1   O19  O20  N17
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N17    3 S18  C23 HN17
CONECT      C23    4 N17  H23 H23A H23B
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      HN8    1 N8
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      HN7    1 N7
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN17    1 N17
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    P1E             56
HETNAM     P1E 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(
HETNAM   2 P1E trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesu
HETNAM   3 P1E lfonamide
FORMUL      P1E    C19 H25 F3 N6 O2 S1

RESIDUE   P1F     44
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C16  C3
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   O7
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  NAB
CONECT      NAB    3 C13 HAB1 HAB2
CONECT      H17    1 O17
CONECT      H1     1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    P1F             44
HETNAM     P1F 2-(2-azanylphenoxy)-5-hexyl-phenol
FORMUL      P1F    C18 H23 N1 O2

RESIDUE   P1G     42
CONECT      O3     2 P    HO3
CONECT      P      4 O3   O4   O2   C1P
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     4 C1P  O3'  O2'  H1
CONECT      O3'    2 C1   C3'
CONECT      O2'    2 C1   C2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      H1     1 C1
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    P1G             42
HETSYN     P1G GUANOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE
HETNAM     P1G ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)
HETNAM   2 P1G -6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-Y
HETNAM   3 P1G L)METHYLPHOSPHONIC ACID
FORMUL      P1G    C12 H16 N5 O8 P1

RESIDUE   P1H     93
CONECT      O9     1 P2
CONECT      P2     4 O9   O8   O7   O10
CONECT      O8     2 P2   HO8
CONECT      O7     2 P2   P1
CONECT      P1     4 O7   O2   O3   O1
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H11 H12A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   O5   C4   H3
CONECT      O5     2 C3   HO5
CONECT      C4     4 C3   O6   C5   H4
CONECT      O6     2 C4   HO6
CONECT      C5     4 C4   N1   O4   H5
CONECT      N1     3 C5   C10  C6
CONECT      C10    3 N1   N5   C7
CONECT      N5     2 C10  C9
CONECT      C9     3 N5   N4   H9
CONECT      N4     2 C9   C8
CONECT      C8     3 N4   N3   C7
CONECT      N3     3 C8  HN31 HN32
CONECT      C7     3 C10  C8   N2
CONECT      N2     2 C7   C6
CONECT      C6     3 N1   N2   H61
CONECT      O4     2 C2   C5
CONECT      O1     2 P1   HO1
CONECT      O10    2 P2   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  C13  O11  H12
CONECT      C13    4 C12  O12  C14  H13
CONECT      O12    2 C13 HO12
CONECT      C14    4 C13  O13  C15  H14
CONECT      O13    2 C14 HO13
CONECT      C15    4 C14  O11  N6   H15
CONECT      O11    2 C12  C15
CONECT      N6     3 C15  C21  C16
CONECT      C21    3 N6   C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    4 C20  C17  C22  H19
CONECT      C17    3 C19  C18  C16
CONECT      C18    3 C17  N7   O14
CONECT      N7     3 C18 HN71 HN72
CONECT      O14    1 C18
CONECT      C16    3 N6   C17 H161
CONECT      C22    3 C19  O15  C25
CONECT      O15    1 C22
CONECT      C25    3 C22  C24  C26
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  N8  H231
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  N8   C29
CONECT      N8     2 C23  C27
CONECT      C29    4 C27  C28 H291 H292
CONECT      C28    4 C29  C30 H281 H282
CONECT      C30    4 C28 H301 H302 H303
xxCONECT      HO8    1 O8
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H61    1 C6
xxCONECT      HO1    1 O1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     HO13    1 O13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     H161    1 C16
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    P1H             93
HETSYN     P1H 2-PROPYL-ISONICOTINIC-ACYL-NICOTINAMIDE-ADENINE DINUCLE
HETSYN   2 P1H OTIDE
HETNAM     P1H {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-PROPYLISO
HETNAM   2 P1H NICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFUR
HETNAM   3 P1H AN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)
HETNAM   4 P1H -3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DI
HETNAM   5 P1H PHOSPHATE
FORMUL      P1H    C30 H38 N8 O15 P2

RESIDUE   P1L     61
CONECT      O      1 C
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C7
CONECT      C7     3 SG   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C      3 O    CA   OXT
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HXT    1 OXT
END   
HET    P1L             61
HETNAM     P1L S-PALMITOYL-L-CYSTEINE
FORMUL      P1L    C19 H37 N1 O3 S1

RESIDUE   P1O     95
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C16  C18  H33  H34
CONECT      C18    4 C17  H35  H36  H37
CONECT      O7     2 C7   C19
CONECT      C19    3 O7   O8   C20
CONECT      O8     1 C19
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  H54  H55  H56
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C28
END   
HET    P1O             95
HETNAM     P1O 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      P1O    C28 H57 N1 O8 P1 1+

RESIDUE   P1P     14
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  O3' H3'1 H3'2
CONECT      O3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    P1P             14
HETSYN     P1P PROPYL-1-PHOSPHATE
HETNAM     P1P 3-{[OXIDO(OXO)PHOSPHINO]OXY}PROPAN-1-OLATE
FORMUL      P1P    C3 H6 O4 P1 1-

RESIDUE   P1R     10
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   H2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    P1R             10
HETNAM     P1R PYRIMIDINE
FORMUL      P1R    C4 H4 N2

RESIDUE   P1S     37
CONECT      C1     4 O1   C5   H11 H12A
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C6
CONECT      C3     3 C2   C4   C9
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C1   C4   C11  O5
CONECT      C6     3 C2   C7   H6
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      O2     2 C4   C10
CONECT      C10    3 O2   C11  C12
CONECT      C11    3 C5   C10  C15
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C12  C14  O3
CONECT      C14    3 C13  C15  O4
CONECT      C15    3 C11  C14  H15
CONECT      O3     2 C13  C16
CONECT      C16    4 O3   O4  H161 H162
CONECT      O4     2 C14  C16
CONECT      O5     2 C5   HO5
CONECT      C17    4 C7   O6  H171 H172
CONECT      O6     2 C17  HO6
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO6    1 O6
END   
HET    P1S             37
HETSYN     P1S PISATIN
HETNAM     P1S (6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BEN
HETNAM   2 P1S ZOFURO[3,2-C]CHROMEN-6A(12AH)-OL
FORMUL      P1S    C17 H14 O6

RESIDUE   P1T     36
CONECT      OP1    2 P   HOP1
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3  HO3A
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      N      3 C4A  CA   HN
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HB1  HB2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HO3A    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
END   
HET    P1T             36
HETNAM     P1T 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 P1T -4-YL}METHYL)AMINO]ACRYLIC ACID
FORMUL      P1T    C11 H15 N2 O7 P1

RESIDUE   P1Y     32
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03 BR19
CONECT      C03    3 C02  C04  O20
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  C07
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    3 C07  N09  N13
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  C16
CONECT      C11    3 C10  C12  O14
CONECT      C12    3 C11  N13  O15
CONECT      N13    2 C08  C12
CONECT      O14    2 C11  H10
CONECT      O15    2 C12  H11
CONECT      C16    3 C10  O17  O18
CONECT      O17    2 C16 HO17
CONECT      O18    1 C16
CONECT     BR19    1 C02
CONECT      O20    2 C03  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     HO17    1 O17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H10    1 O14
CONECT      H11    1 O15
END   
HET    P1Y             32
HETNAM     P1Y 2-(3-bromo-4-methoxybenzyl)-5,6-dihydroxypyrimidine-4-c
HETNAM   2 P1Y arboxylic acid
FORMUL      P1Y    C13 H11 Br1 N2 O5

RESIDUE   P1Z     43
CONECT      C16    3 C17  C15  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  N2
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C11  C7   N1
CONECT      C7     3 C8   C6   H7
CONECT      C21    4 C20 H211 H212 H213
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C4  H181 H182
CONECT      N2     3 C12  C3   N1
CONECT      C3     3 N2   C4   O3
CONECT      C4     4 C18  C3   C5   H4
CONECT      C5     3 C4   N1   O5
CONECT      N1     3 C6   N2   C5
CONECT      O3     1 C3
CONECT      O5     1 C5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H4     1 C4
END   
HET    P1Z             43
HETNAM     P1Z 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE
FORMUL      P1Z    C19 H20 N2 O2

RESIDUE   P20     29
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2  H11A  H12
CONECT      C2     4 C1   C3   C13  H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C8   N9
CONECT      C6     3 C3   C7  CL16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C5   C7   H8
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   N11  N12
CONECT      N11    2 C10  H11
CONECT      N12    3 C10 H121 H122
CONECT      C13    3 C2   O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13  H15
CONECT     CL16    1 C6
CONECT      HS     1 S
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H11    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H15    1 O15
END   
HET    P20             29
HETNAM     P20 2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULF
HETNAM   2 P20 ANYLPROPANOIC ACID
FORMUL      P20    C10 H12 Cl1 N3 O2 S1

RESIDUE   P21     60
CONECT     CL15    1 C11
CONECT      C11    3CL15  C14  C13
CONECT      C14    3 C11  C9   H14
CONECT      C9     3 C14  C5   H9
CONECT      C13    3 C11  C8   H13
CONECT      C8     3 C13  C5   H8
CONECT      C5     3 C9   C8   C1
CONECT      C1     3 C5   O7   N2
CONECT      O7     1 C1
CONECT      N2     3 C1   C12  C3
CONECT      C12    4 N2   C19 H121 H122
CONECT      C19    4 C12  C23 H191 H192
CONECT      C3     4 N2   C6   C20  H3
CONECT      C6     4 C3   N4  H6C1 H6C2
CONECT      N4     3 C6   C18  C10
CONECT      C18    4 N4   C21 H181 H182
CONECT      C21    4 C18  C20 H211 H212
CONECT      C20    4 C3   C21 H201 H202
CONECT      C10    4 N4   C16 H101 H102
CONECT      C16    4 C10  C17 H161 H162
CONECT      C17    3 C16  C24  C25
CONECT      C24    3 C17  C28  H24
CONECT      C28    3 C24  C29  H28
CONECT      C29    3 C28  C27  H29
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C17  C27  H25
CONECT      C23    4 C19  O22 H231 H232
CONECT      O22    2 C23  C26
CONECT      C26    4 O22 H261 H262 H263
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H3     1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    P21             60
HETNAM     P21 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)p
HETNAM   2 P21 iperidin-3-yl]benzamide
FORMUL      P21    C24 H31 Cl1 N2 O2

RESIDUE   P22     19
CONECT      C6     4 C7   H61  H62  H63
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   H3B
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H3B    1 O3B
END   
HET    P22             19
HETNAM     P22 ETHYL DIHYDROGEN DIPHOSPHATE
FORMUL      P22    C2 H8 O7 P2

RESIDUE   P23     22
CONECT      C5     4 C6   H51  H52  H53
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
END   
HET    P23             22
HETNAM     P23 PROPYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P23    C3 H10 O7 P2

RESIDUE   P24     26
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8  HN91 HN92
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
END   
HET    P24             26
HETSYN     P24 PA(24)
HETNAM     P24 1-(AMINOETHYL)AMINO-4-AMINOBUTANE
FORMUL      P24    C6 H17 N3

RESIDUE   P25     28
CONECT      C4     4 CM4  C5   H41  H42
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
END   
HET    P25             28
HETNAM     P25 PENTYL TRIHYDROGEN DIPHOSPHATE
FORMUL      P25    C5 H14 O7 P2

RESIDUE   P26     53
CONECT      O2     1 C22
CONECT      C22    3 O2   O1   C19
CONECT      O1     2 C22  HO1
CONECT      C19    3 C22  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C13
CONECT      C13    4 C16  O4   O3   C10
CONECT      O4     2 C13  C15
CONECT      C15    4 O4   C14  H15 H15A
CONECT      C14    4 C15  O3   H14 H14A
CONECT      O3     2 C13  C14
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C01  C7
CONECT      C01    4 C8   C2   C1   C3
CONECT      C2     4 C01  H2   H2A  H2B
CONECT      C1     4 C01  H1   H1A  H1B
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C02
CONECT      C02    4 C7   C6   C5   C3
CONECT      C6     4 C02  H6   H6A  H6B
CONECT      C5     4 C02  H5   H5A  H5B
CONECT      C3     4 C01  C02  H3   H3A
CONECT      HO1    1 O1
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
END   
HET    P26             53
HETNAM     P26 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,
HETNAM   2 P26 3-dioxolan-2-yl]benzoic acid
FORMUL      P26    C23 H26 O4

RESIDUE   P27     69
CONECT      C32    4 C33  C1  H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    2 P40  H42
CONECT      O43    1 P40
CONECT      C1     4 C32  C12  C51  N61
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C1A  C1B
CONECT      C1A    3 C13  C2A  H1A
CONECT      C1B    3 C13  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  C17
CONECT      C17    4 C16  F18  F19  P20
CONECT      F18    1 C17
CONECT      F19    1 C17
CONECT      P20    4 C17  O21  O22  O23
CONECT      O21    2 P20  H21
CONECT      O22    2 P20  H22
CONECT      O23    1 P20
CONECT      C51    3 C1   C6A  C6B
CONECT      C6A    3 C51  C53  H6A
CONECT      C6B    3 C51  C54  H6B
CONECT      C55    3 C53  C54  F57
CONECT      C53    3 C6A  C55  F56
CONECT      C54    3 C6B  C55  H54
CONECT      F56    1 C53
CONECT      F57    1 C55
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H42    1 O42
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
xxCONECT      H21    1 O21
xxCONECT      H22    1 O22
CONECT      H6A    1 C6A
CONECT      H6B    1 C6B
CONECT      H54    1 C54
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
END   
HET    P27             69
HETNAM     P27 {[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)
HETNAM   2 P27 PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}
HETNAM   3 P27 BIS(PHOSPHONIC ACID)
FORMUL      P27    C29 H23 F6 N3 O6 P2

RESIDUE   P28     44
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      N8     3 C8   C81  HN8
CONECT      C81    3 N8   C82  O81
CONECT      C82    4 C81 H821 H822 H823
CONECT      O81    1 C81
CONECT      O41    2 C4   C1'
CONECT      C1'    3 O41  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N3   C4'
CONECT      N3     3 C3'  O31  O32
CONECT      O31    1 N3
CONECT      O32    1 N3
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    3 C4'  N5   C6'
CONECT      N5     3 C5'  O51  O52
CONECT      O51    1 N5
CONECT      O52    1 N5
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO1    1 O10
CONECT      HN8    1 N8
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H2'    1 C2'
CONECT      HO4    1 O4'
CONECT      H6'    1 C6'
END   
HET    P28             44
HETNAM     P28 3',5'-DINITRO-N-ACETYL-L-THYRONINE
FORMUL      P28    C17 H15 N3 O9

RESIDUE   P29     41
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N18
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C17
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C13  N16  H17
CONECT      N18    3 C07  C19 HN18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C03  N26
CONECT      N26    1 C25
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    P29             41
HETNAM     P29 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZ
HETNAM   2 P29 OLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
FORMUL      P29    C17 H15 N9

RESIDUE   P2A     29
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   H7   H8   H9
CONECT      O7     2 C2   C6
CONECT      C6     3 O7   O8   C7
CONECT      O8     1 C6
CONECT      C7     4 C6   H10  H11  H12
xxCONECT      HO2    1 O2
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
END   
HET    P2A             29
HETNAM     P2A 1,2-DIETHANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      P2A    C7 H13 O8 P1

RESIDUE   P2B     45
CONECT      C1     3 N2   N5   C11
CONECT      N2     3 C1   C4   HN2
CONECT      C4     3 N2   C13  C20
CONECT      N5     2 C1   C6
CONECT      C6     3 N5   N7   N8
CONECT      N7     3 C6   C22  C32
CONECT      N8     2 C6   C9
CONECT      C9     3 N8   C10  C11
CONECT      C10    3 C9   C35  C44
CONECT      C11    3 C1   C9   H11
CONECT      C13    3 C4   C15  H13
CONECT      C15    3 C13  C17  H15
CONECT      C17    3 C15  N19  H17
CONECT      N19    2 C17  C20
CONECT      C20    3 C4   N19  H20
CONECT      C22    4 N7   C25  H22 H22A
CONECT      C25    4 C22  O28  H25 H25A
CONECT      O28    2 C25  C29
CONECT      C29    4 O28  C32  H29 H29A
CONECT      C32    4 N7   C29  H32 H32A
CONECT      C35    3 C10  C37  H35
CONECT      C37    3 C35  C39  H37
CONECT      C39    3 C37  C41  H39
CONECT      C41    3 C39  O42  C44
CONECT      O42    2 C41 HO42
CONECT      C44    3 C10  C41  H44
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     HO42    1 O42
CONECT      H44    1 C44
END   
HET    P2B             45
HETNAM     P2B 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl
HETNAM   2 P2B ]phenol
FORMUL      P2B    C19 H19 N5 O2

RESIDUE   P2C     30
CONECT      CL8    1 C1
CONECT      C1     3 CL8  C2   C6
CONECT      C2     3 C1   O9   C3
CONECT      O9     2 C2   O10
CONECT      O10    2 O9   O11
CONECT      O11    2 O10  H11
CONECT      C3     3 C2   CL7  C4
CONECT      CL7    1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C4   C6   N18
CONECT      N18    3 C5   C14  H18
CONECT      C14    3 N18  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C13  H12
CONECT      C13    3 C14  C12  C19
CONECT      C19    3 C13  O21  O20
CONECT      O21    1 C19
CONECT      O20    2 C19  H20
CONECT      H11    1 O11
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H18    1 N18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT      H20    1 O20
END   
HET    P2C             30
HETSYN     P2C 2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ETHOXY]ETHO
HETSYN   2 P2C XY}ETHOXY)PHENYLAMINO]BENZOIC ACID
HETNAM     P2C 2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL)AMINO]BENZOIC ACID
FORMUL      P2C    C13 H9 Cl2 N1 O5

RESIDUE   P2G     39
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  C1
CONECT      C1     4 O2'  P    O3'  H1
CONECT      P      4 C1   O3   O4   O2
CONECT      O3     2 P    HO3
CONECT      O4     2 P    HO4
CONECT      O2     1 P
CONECT      O3'    2 C1   C3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 C1
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    P2G             39
HETSYN     P2G GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE
HETNAM     P2G (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-
HETNAM   2 P2G 6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL
HETNAM   3 P2G PHOSPHONIC ACID
FORMUL      P2G    C11 H14 N5 O8 P1

RESIDUE   P2H     39
CONECT      C7     4 C8   N12  H7   H7A
CONECT      C8     4 C7   P9   O13  P14
CONECT      P9     4 C8   O10  O11  O12
CONECT      O10    2 P9  H131
CONECT      O11    2 P9  H141
CONECT      N12    3 C7   C13  C17
CONECT      O12    1 P9
CONECT      C13    3 N12  C14  H13
CONECT      O13    2 C8  HO13
CONECT      C14    3 C13  C15  H14
CONECT      P14    4 C8   O15  O16  O17
CONECT      C15    3 C14  C16  H15
CONECT      O15    2 P14 H151
CONECT      C16    3 C15  C17  C18
CONECT      O16    2 P14  H16
CONECT      C17    3 N12  C16  H17
CONECT      O17    1 P14
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
xxCONECT     H131    1 O10
xxCONECT     H141    1 O11
xxCONECT     H151    1 O15
xxCONECT      H16    1 O16
END   
HET    P2H             39
HETNAM     P2H 1-(2-hydroxy-2,2-diphosphonoethyl)-3-phenylpyridinium
FORMUL      P2H    C13 H16 N1 O7 P2 1+

RESIDUE   P2I     49
CONECT      C1     4 C2   C6   O1   H1
CONECT      C2     4 C1   C3   O9   H2
CONECT      C3     4 C2   C4   O10  H3
CONECT      C4     4 C3   C5   O11  H4
CONECT      C5     4 C4   C6   O12  H5
CONECT      C6     4 C1   C5   O13  H6
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     1 P1
CONECT      O3     1 P1
CONECT      O4     2 P1   C7
CONECT      C7     4 O4   C8   H7   H8
CONECT      C8     4 C7   O5   C11  H9
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   H10  H11  H12
CONECT      C11    4 C8   O7   H13  H14
CONECT      O7     2 C11  C12
CONECT      C12    3 O7   O8   C13
CONECT      O8     1 C12
CONECT      C13    4 C12  H15  H16  H17
CONECT      O9     2 C2   H18
CONECT      O10    2 C3   H19
CONECT      O11    2 C4   H20
CONECT      O12    2 C5   H21
CONECT      O13    2 C6   H22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 O9
CONECT      H19    1 O10
CONECT      H20    1 O11
CONECT      H21    1 O12
CONECT      H22    1 O13
END   
HET    P2I             49
HETNAM     P2I 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      P2I    C13 H22 O13 P1 1-

RESIDUE   P2K     45
CONECT      O7     2 C8   HO7
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24 HO25
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO25    1 O25
END   
HET    P2K             45
HETNAM     P2K POLYETHYLENE GLYCOL PEG2000
FORMUL      P2K    C12 H26 O7

RESIDUE   P2M     35
CONECT      S      4 N1   O1   O2   C4
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 S    C11  HN1
CONECT      O1     1 S
CONECT      C2     3 C1   C3   C10
CONECT      N2     2 C12  C13
CONECT      O2     1 S
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 N2   C11  C16
CONECT      C13    3 N2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    P2M             35
HETNAM     P2M N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
FORMUL      P2M    C16 H14 N2 O2 S1

RESIDUE   P2N     42
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O1  H171 H172
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 O3
CONECT      HA     1 O4
END   
HET    P2N             42
HETNAM     P2N (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1
HETNAM   2 P2N H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE
FORMUL      P2N    C17 H19 Cl1 O5

RESIDUE   P2O     16
CONECT      C13    4 C14  O12 H131 H132
CONECT      C9     4 C8   N10  H91  H92
CONECT      C11    3 O11  N10  O12
CONECT      C8     2 C9   C7
CONECT      C7     2 C8   H7
CONECT      C14    4 C13  N10 H141 H142
CONECT      O11    1 C11
CONECT      N10    3 C9   C11  C14
CONECT      O12    2 C13  C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    P2O             16
HETSYN     P2O 1-(PROP-2-YNYL)-OXAZOLIDINE-2-ONE
HETNAM     P2O 3-PROP-2-YN-1-YL-1,3-OXAZOLIDIN-2-ONE
FORMUL      P2O    C6 H7 N1 O2

RESIDUE   P2P     36
CONECT      P      4 O1P  O2P  O3P  O6'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O6'    2 P    C5'
CONECT      C5'    4 O6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O5'  C3'  H4'
CONECT      O5'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O5'  C2'  N7   H1'
CONECT      C8     3 N9   N7   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     3 C1'  C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   O11
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   H6
CONECT      O11    2 C2  HO11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HO11    1 O11
END   
HET    P2P             36
HETSYN     P2P PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOI
HETSYN   2 P2P MIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     P2P N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE
FORMUL      P2P    C10 H13 N4 O8 P1

RESIDUE   P2Q     50
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    HNA
CONECT      O      1 C
CONECT      C1     4 C2   C5   NAS  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   OAT  H4   H4A
CONECT      C5     3 C1   OC5  H5
CONECT      C6     3 C7   C11  OAT
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 OAZ  CE1  CE2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      OAD    2 CD2 HOAD
CONECT      NAS    3 C1   CE1 HNAS
CONECT      OAT    2 C4   C6
CONECT      OAZ    2 CZ  HOAZ
CONECT      OC5    1 C5
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   OAD  CE2
CONECT      CE1    3 CZ   NAS  CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HOAD    1 OAD
CONECT     HNAS    1 NAS
CONECT     HOAZ    1 OAZ
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    P2Q             50
HETSYN     P2Q 3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hy
HETSYN   2 P2Q droxy-L-tyrosine
HETNAM     P2Q 2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]am
HETNAM   2 P2Q ino}-L-tyrosine
FORMUL      P2Q    C20 H22 N2 O6

RESIDUE   P2S     40
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  NS
CONECT      OP1    2 P    HP1
CONECT      OP2    2 P    HP2
CONECT      NS     2 P    S
CONECT      S      4 NS   OS   CD   CG
CONECT      OS     1 S
CONECT      CD     4 S    CE   HD1  HD2
CONECT      CE     4 CD   C2   CF   HE
CONECT      C2     3 CE   O2T  O2
CONECT      O2T    1 C2
CONECT      O2     2 C2   HO2
CONECT      CF     4 CE   CH   HF1  HF2
CONECT      CH     4 CF   HH1  HH2  HH3
CONECT      CG     4 S    CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C1   HA
CONECT      N      3 CA   HN1  HN2
CONECT      C1     3 CA   O1   O1T
CONECT      O1     2 C1   HO1
CONECT      O1T    1 C1
xxCONECT      HP1    1 OP1
xxCONECT      HP2    1 OP2
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 CE
CONECT      HO2    1 O2
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
END   
HET    P2S             40
HETSYN     P2S N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SU
HETSYN   2 P2S LFONIMIDOYL]BUTANOIC ACID
HETNAM     P2S (2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONI
HETNAM   2 P2S MIDOYL]BUTANOIC ACID
FORMUL      P2S    C9 H19 N2 O8 P1 S1

RESIDUE   P2T     46
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  CD' HC'1 HC'2
CONECT      CD'    4 CC' HD'1 HD'2 HD'3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HC'1    1 CC'
CONECT     HC'2    1 CC'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    P2T             46
HETNAM     P2T 2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE
FORMUL      P2T    C13 H21 N2 O9 P1

RESIDUE   P2U     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    P2U             33
HETNAM     P2U 2'-DEOXY-PSEUDOURIDINE-5'MONOPHOSPHATE
FORMUL      P2U    C9 H13 N2 O8 P1

RESIDUE   P2X     39
CONECT      O1     2 C22  H1
CONECT      C22    3 O1   C20  C23
CONECT      C20    3 C22  C17  H2
CONECT      C17    3 C20  C18  C16
CONECT      C18    3 C17  C21  N5
CONECT      C21    3 C18  C23  H3
CONECT      C23    3 C22  C21  H4
CONECT      C16    3 C17  C12  H5
CONECT      C12    3 C16  N5   C9
CONECT      N5     3 C18  C12  H6
CONECT      C9     3 C12  C10  N3
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  N2   N4
CONECT      N2     3 C11  C8   N3
CONECT      C8     4 N2   C13  C14  H7
CONECT      C13    4 C8   H8   H9   H10
CONECT      C14    4 C8   H11  H12  H13
CONECT      N3     2 C9   N2
CONECT      N4     2 C11  C19
CONECT      C19    3 N4   N6   H14
CONECT      N6     2 C19  C15
CONECT      C15    3 C10  N6   N7
CONECT      N7     3 C15  H15  H16
CONECT      H1     1 O1
CONECT      H2     1 C20
CONECT      H3     1 C21
CONECT      H4     1 C23
CONECT      H5     1 C16
CONECT      H6     1 N5
CONECT      H7     1 C8
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C19
CONECT      H15    1 N7
CONECT      H16    1 N7
END   
HET    P2X             39
HETNAM     P2X 2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-
HETNAM   2 P2X 3-yl]-1H-indol-5-ol
FORMUL      P2X    C16 H16 N6 O1

RESIDUE   P2Y     19
CONECT      NA     3 C   HNA1 HNA2
CONECT      C      4 NA   CA   H1   H2
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    CG   HD3  HD2
CONECT      CG     4 CD   CB   HG3  HG2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT     HNA1    1 NA
CONECT     HNA2    1 NA
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HG3    1 CG
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    P2Y             19
HETNAM     P2Y (2S)-PYRROLIDIN-2-YLMETHYLAMINE
FORMUL      P2Y    C5 H12 N2

RESIDUE   P32     42
CONECT      O2     2 C10  HA
CONECT      C10    4 O2   C11  C9   H10
CONECT      N3     1 C16
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     3 C11  C12  HB
CONECT      C12    4 N2   C15  C13  C14
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    4 C12 H131 H132 H133
CONECT      C9     4 C10  O1  H9C1 H9C2
CONECT      O1     2 C9   C4
CONECT      C4     3 O1   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N1
CONECT      C3     3 C4   C8   C2
CONECT      N1     2 C8   C1
CONECT      C1     3 N1   C2   C16
CONECT      C2     4 C3   C1   H1   H2
CONECT      C16    2 N3   C1
CONECT      C14    4 C12 H141 H142 H143
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      HA     1 O2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HB     1 N2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    P32             42
HETNAM     P32 4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-in
HETNAM   2 P32 dole-2-carbonitrile
FORMUL      P32    C16 H21 N3 O2

RESIDUE   P33     52
CONECT      O22    2 C21  H22
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21 H22A
CONECT      O1     2 C2   HO1
CONECT      H22    1 O22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      HO1    1 O1
END   
HET    P33             52
HETSYN     P33 HEPTAETHYLENE GLYCOL, PEG330
HETNAM     P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
FORMUL      P33    C14 H30 O8

RESIDUE   P34     39
CONECT      CAA    4 N   HAA1 HAA2 HAA3
CONECT      N      3 CAA  CAB  CA
CONECT      CAB    4 N   HAB1 HAB2 HAB3
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    NAM
CONECT      O      1 C
CONECT      NAM    3 C    CAP  HAM
CONECT      CAP    3 NAM  CAK  CAG
CONECT      CAK    3 CAP  CAU  HAK
CONECT      CAU    3 CAK  CAT  CAR
CONECT      CAT    3 CAU  CAI  CAS
CONECT      CAI    3 CAT  CAF  HAI
CONECT      CAF    3 CAI  CAE  HAF
CONECT      CAE    3 CAF  CAH  HAE
CONECT      CAH    3 CAE  CAS  HAH
CONECT      CAS    3 CAT  CAH  CAQ
CONECT      CAQ    3 CAS  OAD  NAN
CONECT      OAD    1 CAQ
CONECT      NAN    3 CAQ  CAR  HAN
CONECT      CAR    3 CAU  NAN  CAJ
CONECT      CAJ    3 CAR  CAG  HAJ
CONECT      CAG    3 CAP  CAJ  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HAM    1 NAM
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAN    1 NAN
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
END   
HET    P34             39
HETNAM     P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN
HETNAM   2 P34 -2-YL)GLYCINAMIDE
FORMUL      P34    C17 H17 N3 O2

RESIDUE   P36     39
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   N8   H7   H7A
CONECT      N8     3 C7   C9   C13
CONECT      C9     3 N8   C10  O14
CONECT      C10    3 C9   C11 BR23
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  H13
CONECT      O14    1 C9
CONECT      O15    2 C11  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT     BR23    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    P36             39
HETNAM     P36 1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one
FORMUL      P36    C19 H16 Br1 N1 O2

RESIDUE   P37     54
CONECT      N1     3 C2   C1   HN1
CONECT      N3     2 C14  N2
CONECT      C4     4 C3   C2   H4   H4A
CONECT      C5     3 C20  C21  C1
CONECT      C6     3 C7   C11  F1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   F2
CONECT      C10    3 C11  C9   H10
CONECT      C13    3 C17  C12  C14
CONECT      C15    3 C16  O2   N4
CONECT      C17    3 C13  N5   C16
CONECT      C20    3 C5   C19  H20
CONECT      C21    3 C5   C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 N1   C4   C3   H2
CONECT      C1     3 N1   C5   O1
CONECT      O1     1 C1
CONECT      C23    3 C22  C24  C19
CONECT      C19    3 C20  C23  N5
CONECT      N5     3 C17  C19 H211
CONECT      C16    3 C15  C17  H16
CONECT      O2     1 C15
CONECT      N4     3 C15  C18  C12
CONECT      C18    4 N4   H18 H18A H18B
CONECT      C12    3 C13  N4   N2
CONECT      C14    3 N3   C13  H14
CONECT      N2     3 N3   C12  C11
CONECT      C11    3 C6   C10  N2
CONECT      C9     3 C8   C10  H9
CONECT      F2     1 C8
CONECT      F1     1 C6
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT     H211    1 N5
END   
HET    P37             54
HETNAM     P37 N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo
HETNAM   2 P37 -6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-me
HETNAM   3 P37 thylbenzamide
FORMUL      P37    C24 H21 F2 N5 O2

RESIDUE   P38     76
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  C14
CONECT      C15    3 C14  H15 H15A
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C23    3 C24  N22  C28
CONECT      C24    3 C23  C25  C29
CONECT      C11    3 C8   O12  N13
CONECT      C34    3 C33  C35  H34
CONECT      C27    3 C26  C28  N30
CONECT      C33    3 C34  C31  C38
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N22
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 N1   C8   H9
CONECT      C10    4 C7   H10 H10A H10B
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 C16  C15  N13
CONECT      N22    3 C23  C5  HN22
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C24  H29 H29A H29B
CONECT      N30    3 C27  C31 HN30
CONECT      C31    3 C33  N30  O32
CONECT      O32    1 C31
CONECT      C35    3 C34  N36  N39
CONECT      N36    2 C35  C37
CONECT      C37    3 N36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      N39    3 C35  C40  C44
CONECT      C40    4 N39  C41  H40 H40A
CONECT      C41    4 C40  O42  H41 H41A
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 N39  C43  H44 H44A
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H34    1 C34
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN13    1 N13
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN30    1 N30
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
END   
HET    P38             76
HETNAM     P38 5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl
HETNAM   2 P38 )carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrol
HETNAM   3 P38 o[2,1-f][1,2,4]triazine-6-carboxamide
FORMUL      P38    C33 H32 N8 O3

RESIDUE   P39     79
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  C14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C23    3 C24  N22  C28
CONECT      C24    3 C23  C25  C29
CONECT      C11    3 C8   O12  N13
CONECT      C34    3 C33  C35  H34
CONECT      C27    3 C26  C28  N30
CONECT      C33    3 C34  C31  C38
CONECT      N1     3 N2   C6   C9
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N22
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C11  C7   C9
CONECT      C9     3 N1   C8   H9
CONECT      C10    4 C7   H10 H10A H10B
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    4 C16  C15  N13  H14
CONECT      N22    3 C23  C5  HN22
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C24  H29 H29A H29B
CONECT      N30    3 C27  C31 HN30
CONECT      C31    3 C33  N30  O32
CONECT      O32    1 C31
CONECT      C35    3 C34  C36  N39
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      N39    3 C35  C40  C44
CONECT      C40    4 N39  C41  H40 H40A
CONECT      C41    4 C40  O42  H41 H41A
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  C44  H43 H43A
CONECT      C44    4 N39  C43  H44 H44A
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H34    1 C34
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT     HN30    1 N30
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
END   
HET    P39             79
HETNAM     P39 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbo
HETNAM   2 P39 nyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2
HETNAM   3 P39 ,1-f][1,2,4]triazine-6-carboxamide
FORMUL      P39    C34 H35 N7 O3

RESIDUE   P3A    136
CONECT      O43    1 C42
CONECT      C42    3 O43  C44  O41
CONECT      C44    4 C42  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57 H581 H582 H583
CONECT      O41    2 C42  C40
CONECT      C40    4 O41  C38 H401 H402
CONECT      C38    4 C40  C39  O37  H38
CONECT      C39    4 C38  O19 H391 H392
CONECT      O19    2 C39  P16
CONECT      P16    4 O19  O17  O18  O15
CONECT      O17    1 P16
CONECT      O18    1 P16
CONECT      O15    2 P16  C14
CONECT      C14    4 O15  C6  H141 H142
CONECT      C6     4 C14  O7   C8   H6
CONECT      O7     2 C6   HO7
CONECT      C8     4 C6   O9   H81  H82
CONECT      O9     2 C8   P10
CONECT      P10    4 O9   O12  O13  O11
CONECT      O12    1 P10
CONECT      O13    1 P10
CONECT      O11    2 P10  C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C4   O3   H2
CONECT      C4     4 C2   O5   H41  H42
CONECT      O5     2 C4   HO5
CONECT      O3     2 C2   HO3
CONECT      O37    2 C38  C21
CONECT      C21    3 O37  O20  C22
CONECT      O20    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    P3A            136
HETNAM     P3A PHOSPHATIDYLGLYCEROL-PHOSPHOGLYCEROL
FORMUL      P3A    C41 H78 O15 P2 2-

RESIDUE   P3D     44
CONECT      OAE    2 PAV HOAE
CONECT      PAV    4 OAE  OAF  OAC  OAQ
CONECT      OAF    1 PAV
CONECT      OAC    2 PAV HOAC
CONECT      OAQ    2 PAV  CAN
CONECT      CAN    4 OAQ  CAT HAN1 HAN2
CONECT      CAT    3 CAN  CAH  CAU
CONECT      CAH    3 CAT  NAP  HAH
CONECT      NAP    2 CAH  CAR
CONECT      CAR    3 NAP  CAA  CAS
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CAS    3 CAR  OAD  CAU
CONECT      OAD    2 CAS HOAD
CONECT      CAU    3 CAT  CAS  CAG
CONECT      CAG    3 CAU  NAO HAG1
CONECT      NAO    2 CAG  CAM
CONECT      CAM    4 NAO  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAB HAI1 HAI2
CONECT      NAB    3 CAI HAB1 HAB2
xxCONECT     HOAE    1 OAE
xxCONECT     HOAC    1 OAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    P3D             44
HETSYN     P3D PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]-
HETSYN   2 P3D 5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER
HETNAM     P3D (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHY
HETNAM   2 P3D LPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      P3D    C13 H22 N3 O5 P1

RESIDUE   P3F     51
CONECT      O4     2 P1   HO4
CONECT      P1     4 O4   O2   O3   O1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O1     2 P1   C5
CONECT      C5     4 O1   C4   H51  H52
CONECT      C4     3 C5   C3   C6
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   C17
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C17    3 C2   O9   C6
CONECT      O9     2 C17  HO9
CONECT      C6     3 C4   C17  C7
CONECT      C7     3 C6   N2   H7
CONECT      N2     2 C7   N3
CONECT      N3     3 N2   C8   HN3
CONECT      C8     3 N3   O5   C9
CONECT      O5     1 C8
CONECT      C9     4 C8   N4   H91  H92
CONECT      N4     3 C9   C10  HN4
CONECT      C10    3 N4   O6   C11
CONECT      O6     1 C10
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C18  C15
CONECT      C18    4 C16  F2   F1   F3
CONECT      F2     1 C18
CONECT      F1     1 C18
CONECT      F3     1 C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C16  C14  H15
xxCONECT      HO4    1 O4
xxCONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H3     1 C3
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT      HO9    1 O9
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN4    1 N4
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    P3F             51
HETNAM     P3F PHOSPHORIC ACID MONO-(5-HYDROXY-6-METHYL-4-{[2-(2-TRIFL
HETNAM   2 P3F UOROMETHYL-BENZOYLAMINO)-ACETYL]-HYDRAZONOMETHYL}-PYRID
HETNAM   3 P3F IN-3-YLMETHYL)ESTER
FORMUL      P3F    C18 H18 F3 N4 O7 P1

RESIDUE   P3G     43
CONECT      C5     4 C6   H51  H5   H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   H81  H82
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5  H101 H102
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6  H121 H122
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7  H141 H142
CONECT      O7     2 C14  C15
CONECT      C15    4 O7   C16 H151 H152
CONECT      C16    4 C15  H16 H162 H161
CONECT      H51    1 C5
CONECT      H5     1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    P3G             43
HETNAM     P3G 3,6,9,12,15-PENTAOXAHEPTADECANE
FORMUL      P3G    C12 H26 O5

RESIDUE   P3J     20
CONECT      C0     3 C1   N1   N2
CONECT      C1     3 C0   C5   H1
CONECT      N1     3 C0  H11N H12N
CONECT      N2     3 C0   N    H2
CONECT      C3     3 C4   N6   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C1   C4   N
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      N      2 N2   C5
CONECT      H1     1 C1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    P3J             20
HETNAM     P3J 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE
FORMUL      P3J    C8 H8 N4

RESIDUE   P3M     71
CONECT      P      4 O1P  O2P  O3P  O6A
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      C5A    4 OA   C4A  C6A  H5A
CONECT      OA     2 C5A  C1A
CONECT      C1A    4 OA   O1A  C2A  H1A
CONECT      O1A    2 C1A  C3B
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HOA2
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HOA3
CONECT      C4A    4 C5A  C3A  O4A  H4A
CONECT      O4A    2 C4A HOA4
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 P    C6A
CONECT      C5B    4 OB   C4B  C6B  H5B
CONECT      OB     2 C5B  C1B
CONECT      C1B    4 OB   O1B  C2B  H1B
CONECT      O1B    2 C1B  C3C
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HOB2
CONECT      C3B    4 O1A  C2B  C4B  H3B
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      O4B    2 C4B HOB4
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O6B    2 C6B HOB6
CONECT      C5C    4 OC   C4C  C6C  H5C
CONECT      OC     2 C5C  C1C
CONECT      C1C    4 OC   O1C  C2C  H1C
CONECT      O1C    2 C1C HOC1
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HOC2
CONECT      C3C    4 O1B  C2C  C4C  H3C
CONECT      C4C    4 C5C  C3C  O4C  H4C
CONECT      O4C    2 C4C HOC4
CONECT      C6C    4 C5C  O6C H6C1 H6C2
CONECT      O6C    2 C6C HOC6
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      H5A    1 C5A
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HOA2    1 O2A
CONECT      H3A    1 C3A
CONECT     HOA3    1 O3A
CONECT      H4A    1 C4A
CONECT     HOA4    1 O4A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H5B    1 C5B
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HOB2    1 O2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HOB4    1 O4B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HOB6    1 O6B
CONECT      H5C    1 C5C
CONECT      H1C    1 C1C
CONECT     HOC1    1 O1C
CONECT      H2C    1 C2C
CONECT     HOC2    1 O2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT     HOC4    1 O4C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     HOC6    1 O6C
END   
HET    P3M             71
HETNAM     P3M 1-3 SUGAR RING OF PENTAMANNOSYL 6-PHOSPHATE
FORMUL      P3M    C18 H33 O19 P1

RESIDUE   P3N     81
CONECT      C32    3 C28  C31  H32
CONECT      C28    3 C32  C35  O29
CONECT      C35    4 C28  H35 H35A H35B
CONECT      O29    2 C28  N30
CONECT      N30    2 O29  C31
CONECT      C31    3 C32  N30  C33
CONECT      C33    3 C31  O34  N4
CONECT      O34    1 C33
CONECT      C5     3 C3   O6   N8
CONECT      C41    4 C40  H41 H41A H41B
CONECT      C40    4 C41  C42  C43  C37
CONECT      C42    4 C40  H42 H42A H42B
CONECT      C43    4 C40  H43 H43A H43B
CONECT      C37    3 C40  N36  N38
CONECT      N36    2 C37  C1
CONECT      N38    2 C37  O39
CONECT      O39    2 N38  C1
CONECT      C1     3 N36  O39  C2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C5   C2   N4   H3
CONECT      N4     3 C33  C3   HN4
CONECT      O6     1 C5
CONECT      N8     3 C5   C7   HN8
CONECT      C7     4 N8   C10  C9   H7
CONECT      C10    3 C7   O14  N11
CONECT      O14    1 C10
CONECT      C9     4 C7   C12  H9   H9A
CONECT      C12    4 C9   C13  H12 H12A
CONECT      C13    3 C12  C23  C27
CONECT      C23    3 C13  C24  H23
CONECT      C27    3 C13  C26  H27
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C15    4 C16  N11  H15 H15A
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C18  C22  C20
CONECT      C21    3 C16  C20  H21
CONECT      N11    3 C10  C15 HN11
CONECT      C18    3 C17  C19  H18
CONECT      C22    4 C19  H22 H22A H22B
CONECT      C20    3 C19  C21  H20
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      HN8    1 N8
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     HN11    1 N11
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H20    1 C20
END   
HET    P3N             81
HETNAM     P3N N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-
HETNAM   2 P3N 1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amin
HETNAM   3 P3N o)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
FORMUL      P3N    C32 H38 N6 O5

RESIDUE   P3P     28
CONECT      OTP    2 CP   HTP
CONECT      CP     3 OTP  OP   CAP
CONECT      OP     1 CP
CONECT      CAP    4 CP   NP   CBP  HAP
CONECT      NP     3 CAP HNP1 HNP2
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  PDP HGP1 HGP2
CONECT      PDP    4 CGP  OEA  CEP  OEB
CONECT      OEA    1 PDP
CONECT      CEP    4 PDP HEP1 HEP2 HEP3
CONECT      OEB    2 PDP  P12
CONECT      P12    4 OEB  O15  O13  O14
CONECT      O15    1 P12
CONECT      O13    2 P12  H13
CONECT      O14    2 P12  H14
CONECT      HTP    1 OTP
CONECT      HAP    1 CAP
CONECT     HNP1    1 NP
CONECT     HNP2    1 NP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
xxCONECT      H13    1 O13
xxCONECT      H14    1 O14
END   
HET    P3P             28
HETSYN     P3P PHOSPHINOTHRICIN PHOSPHATE
HETNAM     P3P (2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)PHOSPHORYL]BUTANOIC
HETNAM   2 P3P  ACID
FORMUL      P3P    C5 H13 N1 O7 P2

RESIDUE   P3Q     52
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 C2   C11  NAE
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 OAZ  CE1  CE2
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C11  O12  H12
CONECT      O12    1 C12
CONECT      OAD    2 CD2 HOAD
CONECT      NAE    3 C1   CE1 HNAE
CONECT      OAZ    2 CZ  HOAZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   OAD  CE2
CONECT      CE1    3 CZ   NAE  CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HOAD    1 OAD
CONECT     HOAZ    1 OAZ
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT     HNAE    1 NAE
END   
HET    P3Q             52
HETNAM     P3Q 2-hydroxy-5-{[(1E)-1-(2-oxoethylidene)-4-phenylbutyl]am
HETNAM   2 P3Q ino}-L-tyrosine
FORMUL      P3Q    C21 H24 N2 O5

RESIDUE   P3S     28
CONECT      O3A    2 PA   HO3
CONECT      PA     4 O3A  O1A  O2A  NE
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO2
CONECT      NE     2 PA   SD
CONECT      SD     4 NE   OE   CE   CG
CONECT      OE     1 SD
CONECT      CE     4 SD  HEC1 HEC2 HEC3
CONECT      CG     4 SD   CB  HGC1 HGC2
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   OT   O
CONECT      OT     2 C    HT
CONECT      O      1 C
xxCONECT      HO3    1 O3A
xxCONECT      HO2    1 O2A
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HEC3    1 CE
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HT     1 OT
END   
HET    P3S             28
HETNAM     P3S L-METHIONINE-S-SULFOXIMINE PHOSPHATE
FORMUL      P3S    C5 H13 N2 O6 P1 S1

RESIDUE   P3T     43
CONECT      OAE    1 PAU
CONECT      PAU    4 OAE  OAF  OAC  OAP
CONECT      OAF    2 PAU HOAF
CONECT      OAC    2 PAU HOAC
CONECT      OAP    2 PAU  CAM
CONECT      CAM    4 OAP  CAS HAM1 HAM2
CONECT      CAS    3 CAM  CAH  CAT
CONECT      CAH    3 CAS  NAO  HAH
CONECT      NAO    2 CAH  CAQ
CONECT      CAQ    3 NAO  CAA  CAR
CONECT      CAA    4 CAQ HAA1 HAA2 HAA3
CONECT      CAR    3 CAQ  OAD  CAT
CONECT      OAD    2 CAR HOAD
CONECT      CAT    3 CAS  CAR  CAG
CONECT      CAG    4 CAT  NAN HAG1 HAG2
CONECT      NAN    3 CAG  CAL HNAN
CONECT      CAL    4 NAN  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  NAB HAI1 HAI2
CONECT      NAB    3 CAI HAB1 HAB2
xxCONECT     HOAF    1 OAF
xxCONECT     HOAC    1 OAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HNAN    1 NAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    P3T             43
HETSYN     P3T PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5
HETSYN   2 P3T -HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER
HETNAM     P3T (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRI
HETNAM   2 P3T DIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      P3T    C12 H22 N3 O5 P1

RESIDUE   P3Y     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C24
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   N11
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   N11  H10
CONECT      N11    3 C6   C10  H11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  O1
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O1     2 C15  C1
CONECT      C24    3 C3   C25  C29
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C24  C28  H29
CONECT      C33    3 C28  O34  N35
CONECT      O34    1 C33
CONECT      N35    3 C33  C41  C45
CONECT      C41    4 N35 H411 H412 H413
CONECT      C45    4 N35 H451 H452 H453
CONECT      C1     4 O1  H11A  H12  H13
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    P3Y             48
HETNAM     P3Y 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N
HETNAM   2 P3Y ,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE
FORMUL      P3Y    C22 H20 N4 O2

RESIDUE   P3Z     35
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      OAB    2 CAS HOAB
CONECT      CAC    3 CAE  CAO  HAC
CONECT      CAD    3 CAF  CAO  HAD
CONECT      CAE    3 CAC  CAP  HAE
CONECT      CAF    3 CAD  CAP  HAF
CONECT      CAG    3 NAL  NAM  HAG
CONECT      CAH    3 NAL  CAQ  HAH
CONECT      CAI    3 NAM  CAQ  HAI
CONECT      CAJ    4 CAK  CAR  HAJ HAJA
CONECT      CAK    4 CAJ  CAR  HAK HAKA
CONECT      NAL    2 CAG  CAH
CONECT      NAM    2 CAG  CAI
CONECT      OAN    2 CAA  CAO
CONECT      CAO    3 CAC  CAD  OAN
CONECT      CAP    3 CAE  CAF  CAS
CONECT      CAQ    3 CAH  CAI  CAS
CONECT      CAR    4 CAJ  CAK  CAS  HAR
CONECT      CAS    4 OAB  CAP  CAQ  CAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAR    1 CAR
END   
HET    P3Z             35
HETNAM     P3Z (S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol
FORMUL      P3Z    C15 H16 N2 O2

RESIDUE   P40     61
CONECT      C1     4 C2   N31  H31  H41
CONECT      C2     4 C1   N3   H52  H62
CONECT      C7     4 C8   O6  H17A  H27
CONECT      C8     4 C7   N3   H38  H48
CONECT      C9     3 C10  C25  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C26  H12
CONECT      C13    3 C10  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C15  O24  N32
CONECT      C20    4 C21  C22  N32  H20
CONECT      C21    4 C20  C22 H221 H321
CONECT      C22    4 C20  C21 H422 H522
CONECT      N29    2 C30  C28
CONECT      C30    3 N29  C25  H30
CONECT      N3     3 C2   C8   C4
CONECT      C4     4 N3   C5   H74  H84
CONECT      C5     4 C4   O6   H95  H05
CONECT      O6     2 C7   C5
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C23
CONECT      C23    4 C18 H623 H723 H823
CONECT      O24    1 C19
CONECT      C25    3 C9   C30  C26
CONECT      C26    3 C12  C25  N27
CONECT      N27    2 C26  C28
CONECT      C28    3 N29  N27  N31
CONECT      N31    3 C1   C28 HN31
CONECT      N32    3 C19  C20 HN32
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H30    1 C30
CONECT     HN31    1 N31
CONECT     HN32    1 N32
CONECT      H31    1 C1
CONECT      H41    1 C1
CONECT      H52    1 C2
CONECT      H62    1 C2
CONECT      H74    1 C4
CONECT      H84    1 C4
CONECT      H95    1 C5
CONECT      H05    1 C5
CONECT     H17A    1 C7
CONECT      H27    1 C7
CONECT      H38    1 C8
CONECT      H48    1 C8
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT     H422    1 C22
CONECT     H522    1 C22
CONECT     H623    1 C23
CONECT     H723    1 C23
CONECT     H823    1 C23
END   
HET    P40             61
HETSYN     P40 N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)am
HETSYN   2 P40 ino)-6-quinazolinyl)benzamide
HETNAM     P40 N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)ami
HETNAM   2 P40 no]quinazolin-6-yl}benzamide
FORMUL      P40    C25 H29 N5 O2

RESIDUE   P41     41
CONECT      C13    3 C11  C7   S25
CONECT      C18    4 C19  H18 H18A H18B
CONECT      C17    4 C19  H17 H17A H17B
CONECT      C16    3 N21  N22  S25
CONECT      C15    3 C9   C14  O23
CONECT      C19    4 C18  C17  N22  H19
CONECT      C11    3 C13  C5   N21
CONECT      C12    3 C6   C10  F24
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C1   C10  H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C11  C4   H5
CONECT      C6     3 C12  C2   H6
CONECT      C7     3 C13  C9   H7
CONECT      C8     3 N20  O23  H8
CONECT      C9     3 C15  C4   C7
CONECT      C10    3 C12  C3   C14
CONECT      C14    3 C15  C10  N20
CONECT      N20    2 C8   C14
CONECT      N21    2 C16  C11
CONECT      N22    3 C16  C19 HN22
CONECT      O23    2 C15  C8
CONECT      F24    1 C12
CONECT      S25    2 C13  C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN22    1 N22
END   
HET    P41             41
HETNAM     P41 6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl
HETNAM   2 P41 )-1,3-benzothiazol-2-amine
FORMUL      P41    C19 H16 F1 N3 O1 S1

RESIDUE   P42    140
CONECT      C4     4 C5   OBN  H4   H4A
CONECT      C5     4 C4   H5   H5A  N
CONECT      C6     4 H6   H6A  H6B  N
CONECT      C7     4 H7   H7A  H7B  N
CONECT      C8     4 H8   H8A  H8B  N
CONECT      CBX    4 CBV  HBX HBXA  H77
CONECT      CBV    4 CBX  CBS  HBV  H78
CONECT      CBS    4 CBV  CBH  HBS HBSA
CONECT      CBH    4 CBS  CAQ  HBH HBHA
CONECT      CAQ    4 CBH  CAP  HAQ HAQA
CONECT      CAP    4 CAQ  CAO  HAP HAPA
CONECT      CAO    4 CAP  CAN  HAO HAOA
CONECT      CAN    4 CAO  CAM  HAN HANA
CONECT      CAM    4 CAN  CAL  HAM  H79
CONECT      CAL    4 CAM  CAK  HAL  H80
CONECT      CAK    4 CAL  CAJ  HAK HAKA
CONECT      CAJ    4 CAK  CAI  HAJ HAJA
CONECT      CAI    4 CAJ  CAH  HAI HAIA
CONECT      CAH    4 CAI  CAG  HAH  H81
CONECT      CAG    4 CAH  CAF  HAG  H82
CONECT      CAF    4 CAG  CAE  HAF HAFA
CONECT      CAE    4 CAF  CAD  HAE HAEA
CONECT      CAD    4 CAE  OAA  OAC  HAD
CONECT      OAA    2 CAD HOAA
CONECT      OAC    2 CAD  CAB
CONECT      CAB    4 OAC  CBE  HAB HABA
CONECT      CBE    4 CAB  CBK  OBD  HBE
CONECT      CBK    4 CBE  OBL  HBK HBKA
CONECT      OBL    2 CBK  PBM
CONECT      PBM    4 OBL  OBF  OBU  OBN
CONECT      OBF    1 PBM
CONECT      OBU    1 PBM
CONECT      OBN    2 C4   PBM
CONECT      OBD    2 CBE  CBC
CONECT      CBC    4 OBD  OBJ  CBB  HBC
CONECT      OBJ    2 CBC HOBJ
CONECT      CBB    4 CBC  CBA  HBB HBBA
CONECT      CBA    4 CBB  CAZ  HBA  H83
CONECT      CAZ    4 CBA  CAY  HAZ  H84
CONECT      CAY    4 CAZ  CAX  HAY HAYA
CONECT      CAX    4 CAY  CAW  HAX HAXA
CONECT      CAW    4 CAX  CAV  HAW HAWA
CONECT      CAV    4 CAW  CAU  HAV HAVA
CONECT      CAU    4 CAV  CAT  HAU HAUA
CONECT      CAT    4 CAU  CAS  HAT HATA
CONECT      CAS    4 CAT  CAR  HAS  H85
CONECT      CAR    4 CAS  CBI  HAR  H86
CONECT      CBI    4 CAR  CBT  HBI HBIA
CONECT      CBT    4 CBI  CBW  HBT HBTA
CONECT      CBW    4 CBT  CBY  HBW  H87
CONECT      CBY    4 CBW  HBY HBYA  H88
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBV    1 CBV
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAD    1 CAD
CONECT     HOAA    1 OAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HBE    1 CBE
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBC    1 CBC
CONECT     HOBJ    1 OBJ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBW    1 CBW
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      N      4 C5   C6   C7   C8
CONECT      H77    1 CBX
CONECT      H78    1 CBV
CONECT      H79    1 CAM
CONECT      H80    1 CAL
CONECT      H81    1 CAH
CONECT      H82    1 CAG
CONECT      H83    1 CBA
CONECT      H84    1 CAZ
CONECT      H85    1 CAS
CONECT      H86    1 CAR
CONECT      H87    1 CBW
CONECT      H88    1 CBY
END   
HET    P42            140
HETSYN     P42 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine
HETNAM     P42 (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydrox
HETNAM   2 P42 yoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phospha
HETNAM   3 P42 te
FORMUL      P42    C42 H88 N1 O8 P1

RESIDUE   P43     53
CONECT      C1     2 C20  C23
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C6   N9  H81C H82C
CONECT      N9     3 C8  H91N H92N
CONECT      C10    4 C4   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 N13  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  O19  C22
CONECT      O19    2 C18  C20
CONECT      C20    3 C1   O19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  H22
CONECT      C23    2 C1   C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  F30
CONECT      F30    1 C29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91N    1 N9
CONECT     H92N    1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    P43             53
HETNAM     P43 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbony
HETNAM   2 P43 l)piperidin-4-yl]phenyl}methanamine
FORMUL      P43    C25 H23 F1 N2 O2

RESIDUE   P44     47
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C07  C18 HN17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C19  C23 H241 H242
CONECT      C25    2 C03  N26
CONECT      N26    1 C25
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
END   
HET    P44             47
HETNAM     P44 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A
HETNAM   2 P44 ][1,3,5]TRIAZINE-8-CARBONITRILE
FORMUL      P44    C19 H21 N7

RESIDUE   P45     41
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C07  C18 HN17
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    2 C03  N26
CONECT      N26    1 C25
CONECT     CL27    1 C22
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    P45             41
HETNAM     P45 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][
HETNAM   2 P45 1,3,5]TRIAZINE-8-CARBONITRILE
FORMUL      P45    C19 H14 Cl1 N7

RESIDUE   P47     35
CONECT      OAA    2 CAP HOAA
CONECT      CAP    3 OAA  OAB  CAD
CONECT      OAB    1 CAP
CONECT      CAD    3 CAP  CAQ  HAD
CONECT      CAQ    3 CAD  CAT  CAN
CONECT      CAT    3 CAQ  CAK  CAJ
CONECT      CAK    3 CAT  CAG  HAK
CONECT      CAG    3 CAK  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAJ    3 CAT  CAF  HAJ
CONECT      CAN    4 CAQ  CAO  HAN HANA
CONECT      CAO    4 CAN  CAS  HAO HAOA
CONECT      CAS    3 CAO  CAL  CAM
CONECT      CAL    3 CAS  CAH  HAL
CONECT      CAM    3 CAS  CAI  HAM
CONECT      CAI    3 CAM  CAR  HAI
CONECT      CAR    3 CAI CLAC  CAH
CONECT     CLAC    1 CAR
CONECT      CAH    3 CAL  CAR  HAH
CONECT     HOAA    1 OAA
CONECT      HAD    1 CAD
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
END   
HET    P47             35
HETNAM     P47 (2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
FORMUL      P47    C17 H15 Cl1 O2

RESIDUE   P48     66
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C5
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3  H41C H42C H43C
CONECT      C5     3 C2   N6   C10
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C9
CONECT      C8     4 N7  H81C H82C H83C
CONECT      C9     3 N7   C10  C11
CONECT      C10    3 C5   C9   C14
CONECT      C11    3 C9   C12  N17
CONECT      C12    3 C11  C13  C20
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C10  C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      N17    2 C11  C18
CONECT      C18    3 N17  N19  N21
CONECT      N19    2 C18  C20
CONECT      C20    3 C12  N19  H20
CONECT      N21    3 C18  C22  H21
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C25  C29  C34
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C32  C33
CONECT      C32    4 N31 H321 H322 H323
CONECT      C33    4 N31  C34 H331 H332
CONECT      C34    4 N28  C33 H341 H342
CONECT      H3     1 N3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H20    1 C20
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    P48             66
HETNAM     P48 N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENY
HETNAM   2 P48 L]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CA
HETNAM   3 P48 RBOXAMIDE
FORMUL      P48    C25 H32 N8 O1

RESIDUE   P49     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N15
CONECT      N4     2 C3   C6
CONECT      C5     3 C1   C6   C8
CONECT      C6     3 N4   C5   C10
CONECT      C7     4 C8   C9  H71C H72C
CONECT      C8     4 C5   C7  H81C H82C
CONECT      C9     3 C7   C10  C13
CONECT      C10    3 C6   C9   N11
CONECT      N11    3 C10  N12  C14
CONECT      N12    2 N11  C13
CONECT      C13    3 C9   N12  C22
CONECT      C14    4 N11 H141 H142 H143
CONECT      N15    3 C3   C16  H15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C13  O23  O24
CONECT      O23    2 C22  H23
CONECT      O24    1 C22
CONECT      H1     1 C1
CONECT      H15    1 N15
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 O23
END   
HET    P49             39
HETNAM     P49 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]
HETNAM   2 P49 quinazoline-3-carboxylic acid
FORMUL      P49    C17 H15 N5 O2

RESIDUE   P4A     38
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   C8
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C12  C16
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23 HO29
CONECT      O30    2 C21 HO30
CONECT      O33    2 C14  C34
CONECT      C34    4 O33  H34 H34A H34B
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO29    1 O29
CONECT     HO30    1 O30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
END   
HET    P4A             38
HETSYN     P4A 3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h
HETSYN   2 P4A -pyrazole
HETNAM     P4A 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene
HETNAM   2 P4A -1,3-diol
FORMUL      P4A    C17 H16 N2 O3

RESIDUE   P4C     50
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3  H21A  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    3 C20  O22  H21
CONECT      O22    1 C21
CONECT      HO1    1 O1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
END   
HET    P4C             50
HETSYN     P4C POLYETHYLENE 400
HETNAM     P4C O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL
FORMUL      P4C    C14 H28 O8

RESIDUE   P4D     40
CONECT      C1     4 C2   CG   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 C1   N1   P3   H2
CONECT      P3     4 C2   C4   O31  O32
CONECT      C4     4 P3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O81  O82
CONECT      CG     3 C1   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      O81    1 C8
CONECT      O82    2 C8  HO82
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HOH    1 OH
xxCONECT     HO31    1 O31
CONECT     HO61    1 O61
CONECT     HO82    1 O82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    P4D             40
HETSYN     P4D L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE
HETNAM     P4D (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hy
HETNAM   2 P4D droxy)phosphoryl]methyl}butanedioic acid
FORMUL      P4D    C13 H18 N1 O7 P1

RESIDUE   P4E     27
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C04  C08 H107
CONECT      C08    3 C07  C09 H108
CONECT      C09    4 C08  C10 H109 H209
CONECT      C10    4 C09  C11  N32  H10
CONECT      C11    3 C10  O12  OXT
CONECT      O12    1 C11
CONECT      N32    3 C10 HN32  H2
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H109    1 C09
CONECT     H209    1 C09
CONECT      H10    1 C10
CONECT     HN32    1 N32
CONECT     H107    1 C07
CONECT     H108    1 C08
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N32
END   
HET    P4E             27
HETNAM     P4E (2S,4E)-2-amino-5-phenylpent-4-enoic acid
FORMUL      P4E    C11 H13 N1 O2

RESIDUE   P4F     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  OD2
CONECT      FAA    1 CD1
CONECT      OAB    2 PAI HOAB
CONECT      PAI    4 OAB  OAJ  OAO  CD1
CONECT      OAJ    2 PAI HOAJ
CONECT      FAN    1 CD1
CONECT      OAO    1 PAI
CONECT      CD1    4 CG   FAA  PAI  FAN
CONECT      OD2    1 CG
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
xxCONECT     HOAB    1 OAB
xxCONECT     HOAJ    1 OAJ
CONECT     HOXT    1 OXT
END   
HET    P4F             23
HETNAM     P4F 5,5-difluoro-4-oxo-5-phosphono-D-norvaline
FORMUL      P4F    C5 H8 F2 N1 O6 P1

RESIDUE   P4G     29
CONECT      C8     4 C7   H81  H82  H83
CONECT      C7     4 C8   O4   H71  H72
CONECT      O4     2 C7   C6
CONECT      C6     4 O4   C5   H61  H62
CONECT      C5     4 C6   O3   H51  H52
CONECT      O3     2 C5   C4
CONECT      C4     4 O3   C3   H41  H42
CONECT      C3     4 C4   O2   H31  H32
CONECT      O2     2 C3   C2
CONECT      C2     4 O2   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    P4G             29
HETNAM     P4G 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE
FORMUL      P4G    C8 H18 O3

RESIDUE   P4L     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAG
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAD    3 CAB  NAI  HAD
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAF    4 CAG  SAL  HAF HAFA
CONECT      CAG    4 C4   CAF  HAG HAGA
CONECT      CAH    4 C5   SAL  HAH HAHA
CONECT      NAI    2 CAD  CAN
CONECT      SAL    2 CAF  CAH
CONECT      CAN    3 C2   CAE  NAI
CONECT      HO6    1 O6
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    P4L             28
HETNAM     P4L 2-pyridin-2-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidi
HETNAM   2 P4L n-4-ol
FORMUL      P4L    C12 H11 N3 O1 S1

RESIDUE   P4O     42
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C25  C21
CONECT      C25    3 C20  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  N16
CONECT      N16    2 C21  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C19  C17  C14
CONECT      C14    3 C18  C13  N15
CONECT      C13    3 C14  C12  H13
CONECT      N15    2 C14  C10
CONECT      C10    3 N15  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  C2
CONECT      C2     3 C12  C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C6   C5
CONECT      C6     3 C4   O26  N7
CONECT      O26    1 C6
CONECT      N7     3 C6   C8   H7
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     4 C8   C5  H9C1 H9C2
CONECT      C5     3 C4   C9   N1
CONECT      N1     3 C2   C5   H1
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
END   
HET    P4O             42
HETNAM     P4O 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-P
HETNAM   2 P4O YRROLO[3,2-C]PYRIDIN-4-ONE
FORMUL      P4O    C21 H16 N4 O1

RESIDUE   P4P     45
CONECT      P      4 C1A  C1C  C1D  C1B
CONECT      C1A    3 P    C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C1C    3 P    C6C  C2C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C1D    3 P    C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D  H4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C6B    3 C5B  C1B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C1B    3 P    C6B  C2B
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    P4P             45
HETNAM     P4P TETRAPHENYLPHOSPHONIUM
FORMUL      P4P    C24 H20 P1 1+

RESIDUE   P4T     28
CONECT      N7     2 C8   C5
CONECT      C8     3 N7   N9   S4
CONECT      N9     3 C8   C10  H9
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   S4
CONECT      C3     3 C4   C2   O8
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C10    3 N9   C16  C12
CONECT      C16    3 C10  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C10  C13  H12
CONECT      S4     2 C8   C4
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      O8     1 C3
CONECT      H9     1 N9
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    P4T             28
HETSYN     P4T 1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethanone
HETNAM     P4T 2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE
FORMUL      P4T    C12 H12 N2 O1 S1

RESIDUE   P4Y     42
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N07
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 C01  C05  H06
CONECT      N07    3 C04  C08 HN07
CONECT      C08    3 N07  C09  C10
CONECT      C09    3 C05  C08  C11
CONECT      C10    3 C08  C13  C17
CONECT      C11    4 C09  C12  H11 H11A
CONECT      C12    3 C11  N18  N22
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C10  C16  H17
CONECT      N18    2 C12  C19
CONECT      C19    3 N18  C20  C23
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  N22  O25
CONECT      N22    2 C12  C21
CONECT      C23    3 C19  O26  O27
CONECT      O24    2 C20 H141
CONECT      O25    2 C21 H151
CONECT      O26    1 C23
CONECT      O27    2 C23 HO27
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO27    1 O27
CONECT     HN07    1 N07
CONECT     H141    1 O24
CONECT     H151    1 O25
END   
HET    P4Y             42
HETNAM     P4Y 5,6-dihydroxy-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrimid
HETNAM   2 P4Y ine-4-carboxylic acid
FORMUL      P4Y    C20 H15 N3 O4

RESIDUE   P51     61
CONECT      C01    3 C04  C02  C3
CONECT      C04    2 C01  C05
CONECT      C05    2 C04  C06
CONECT      C06    4 C05  O   H061 H062
CONECT      O      2 C06  C07
CONECT      C07    3 O    C08  C
CONECT      C1     3 C2   C3   C7
CONECT      N1     3 C2   C03  C16
CONECT      O1     2 C7   H1
CONECT      C02    3 C01  C4   H02
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N2     3 C10  C11  C13
CONECT      C03    4 N1   C8  H031 H032
CONECT      C3     3 C01  C1   H3
CONECT      C4     3 C02  C7   I2
CONECT      C7     3 C1   O1   C4
CONECT      C8     4 C03  C10 H81C H82C
CONECT      C10    4 N2   C8   C15  H10
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      I2     1 C4
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C17  H09
CONECT      C17    3 C09  C18  H17
CONECT      C18    3 C17  C    H18
CONECT      C      3 C07  C18  H
CONECT      H02    1 C02
CONECT      H3     1 C3
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H08    1 C08
CONECT      H      1 C
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H09    1 C09
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    P51             61
HETNAM     P51 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-
HETNAM   2 P51 phenoxyprop-1-yn-1-yl)phenol
FORMUL      P51    C25 H31 I1 N2 O2

RESIDUE   P52     73
CONECT      O1     1 P1
CONECT      O2     2 P1   H1
CONECT      C1     4 C2   C8   H2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   H5
CONECT      C5     3 C4   C6   H6
CONECT      C6     3 C5   C7   H7
CONECT      N1     3 C9   H8   H9
CONECT      C7     3 C2   C6   H11
CONECT      C8     4 C1   C9   H12  H13
CONECT      O3     1 C10
CONECT      C9     4 N1   C8   P1   H14
CONECT      C10    3 O3   C12  N2
CONECT      C11    4 C12  P1   H15  H16
CONECT      C12    4 C10  C11  C13  H17
CONECT      N2     3 C10  C17  H18
CONECT      C13    4 C12  C14  H19  H20
CONECT      C14    4 C13  C15  C16  H21
CONECT      C15    4 C14  H22  H23  H24
CONECT      C16    4 C14  H25  H26  H27
CONECT      C17    4 N2   C18  C19  H28
CONECT      N3     3 C21  C23  H29
CONECT      P1     4 O1   O2   C9   C11
CONECT      C18    3 C17  O4   N4
CONECT      C19    4 C17  C20  H30  H31
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 N3   C20  H32
CONECT      C22    3 C20  C23  C24
CONECT      C23    3 N3   C22  C25
CONECT      C24    3 C22  C26  H33
CONECT      C25    3 C23  C27  H34
CONECT      C26    3 C24  C27  H35
CONECT      C27    3 C25  C26  H36
CONECT      O4     1 C18
CONECT      N4     3 C18  H37  H38
CONECT      H1     1 O2
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 N1
CONECT      H9     1 N1
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H17    1 C12
CONECT      H18    1 N2
CONECT      H19    1 C13
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 N3
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C21
CONECT      H33    1 C24
CONECT      H34    1 C25
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 N4
CONECT      H38    1 N4
END   
HET    P52             73
HETNAM     P52 Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)
HETNAM   2 P52 phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide
FORMUL      P52    C27 H37 N4 O4 P1

RESIDUE   P53     43
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      O6     2 P    C38
CONECT      C8     3 C6   C10  O17
CONECT      C10    3 C1   C8   C13
CONECT      C13    4 C10  O15  H13  H18
CONECT      O15    2 C13 H191
CONECT      O17    2 C8   C19
CONECT      C19    4 O17  C21  O29  H19
CONECT      O1P    2 P   HO1P
CONECT      C21    4 C19  C23  O32  H21
CONECT      C23    4 C21  C25  O34  H23
CONECT      C25    4 C23  C27  O36  H25
CONECT      C27    4 C25  O29  C38  H27
CONECT      O29    2 C19  C27
CONECT      O2P    2 P   HO2P
CONECT      O32    2 C21 HO32
CONECT      O34    2 C23 HO34
CONECT      O36    2 C25 HO36
CONECT      C38    4 O6   C27  H38 H38A
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H19    1 C19
xxCONECT     HO1P    1 O1P
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
xxCONECT     HO2P    1 O2P
CONECT     HO32    1 O32
CONECT     HO34    1 O34
CONECT     HO36    1 O36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H18    1 C13
CONECT     H191    1 O15
END   
HET    P53             43
HETSYN     P53 Salicin-6-phosphate
HETNAM     P53 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyran
HETNAM   2 P53 oside
FORMUL      P53    C13 H19 O10 P1

RESIDUE   P54     43
CONECT      C1     3 C2   C3   N7
CONECT      C2     3 C1   N4   N9
CONECT      C3     3 C1   N5   N11
CONECT      N4     3 C2   C6   C12
CONECT      N5     2 C3   C6
CONECT      C6     3 N4   N5   H6
CONECT      N7     2 C1   C8
CONECT      C8     3 N7   N9   S10
CONECT      N9     2 C2   C8
CONECT      S10    2 C8   C17
CONECT      N11    3 C3  HN11 HN1A
CONECT      C12    4 N4   C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    2 C14  C16
CONECT      C16    2 C15  H16
CONECT      C17    3 S10  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C22  C24
CONECT      C21    3 C17  C22  C23
CONECT      C22    3 C20  C21  H22
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C24    4 C20  H24 H24A H24B
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    P54             43
HETNAM     P54 8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-pu
HETNAM   2 P54 rin-6-amine
FORMUL      P54    C18 H19 N5 S1

RESIDUE   P55     46
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C07  C18  C22
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  C23
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 N17  C21 H221 H222
CONECT      C23    4 N20  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    2 C03  N26
CONECT      N26    1 C25
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    P55             46
HETNAM     P55 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A
HETNAM   2 P55 ][1,3,5]TRIAZINE-8-CARBONITRILE
FORMUL      P55    C18 H20 N8

RESIDUE   P58     23
CONECT      CAA    4 NAL  HAA HAAA HAAB
CONECT      SAB    2 CAJ HSAB
CONECT      SAC    1 CAJ
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAF  CAK  HAH
CONECT      CAI    4 CAK  NAL  HAI HAIA
CONECT      CAJ    3 SAB  SAC  NAL
CONECT      CAK    3 CAG  CAH  CAI
CONECT      NAL    3 CAA  CAI  CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HSAB    1 SAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
END   
HET    P58             23
HETNAM     P58 benzyl(methyl)carbamodithioic acid
FORMUL      P58    C9 H11 N1 S2

RESIDUE   P5A     51
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      C      3 O    CA   N3S
CONECT      O      1 C
CONECT      N      3 CD   CA   HT1
CONECT      CD     4 CG   N    HD1  HD2
CONECT      CA     4 CB   C    N    HA
CONECT      N3S    3 C    S    H3S
CONECT      S      4 N3S  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H1'1 H1'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HT1    1 N
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      H3S    1 N3S
CONECT     H1'1    1 C5'
CONECT     H1'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
END   
HET    P5A             51
HETNAM     P5A '5'-O-(N-(L-PROLYL)-SULFAMOYL)ADENOSINE
FORMUL      P5A    C15 H21 N7 O7 S1

RESIDUE   P5B     72
CONECT      C14    3 O1   N5   C5
CONECT      O1     1 C14
CONECT      N5     3 C14  C15  HN5
CONECT      C15    4 N5   C18  C20  H15
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C2  H191 H192
CONECT      C20    3 C15  O5   N6
CONECT      O5     1 C20
CONECT      N6     3 C20  C21  HN6
CONECT      C21    4 N6   C25 H211 H212
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C22    3 C17  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C16  C24
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      C2     3 C19  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     4 C5   C12 H11A  H12
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C14  C1   N4   H5
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   H81  H82  H83
CONECT      N2     3 C26 HN21 HN22
CONECT      C10    3 C7   C6   H10
CONECT      C7     3 C10  C3   H7
CONECT      C3     3 C7   C4   N7
CONECT      C4     3 C3   C11  C12
CONECT      C11    3 C4   C6   H11
CONECT      C6     3 C10  C11  H6
CONECT      N7     3 C3   C13  HN7
CONECT      C13    3 N7   C12  H13
CONECT      C12    3 C1   C4   C13
CONECT      HN5    1 N5
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H13    1 C13
END   
HET    P5B             72
HETSYN     P5B 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMI
HETSYN   2 P5B NO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZY
HETSYN   3 P5B LAMIDE)
HETNAM     P5B N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL
HETNAM   2 P5B ]BENZYL}GLUTAMAMIDE
FORMUL      P5B    C26 H33 N7 O5 S1

RESIDUE   P5C     49
CONECT      C2     3 N1   N5   N7
CONECT      C3     3 C4   N5   H3
CONECT      N1     2 C2   C6
CONECT      C4     3 C3   C6   C8
CONECT      C6     3 N1   C4   N11
CONECT      C8     3 C4   O10  N9
CONECT      C12    3 C13  C17  N11
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C15  C16  H14
CONECT      C15    3 C14  C17  C18
CONECT      C16    3 C13  C14  H16
CONECT      C17    3 C12  C15  H17
CONECT      C18    4 C15  H18 H18A H18B
CONECT      O10    1 C8
CONECT      N9     3 C8   HN9 HN9A
CONECT      N11    3 C6   C12 HN11
CONECT      N5     2 C2   C3
CONECT      N7     3 C2   C19  HN7
CONECT      C19    4 N7   C24  C20  H19
CONECT      C24    4 C19  N25  C23  H24
CONECT      N25    3 C24 HN25 HN2A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT     HN11    1 N11
CONECT      HN7    1 N7
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    P5C             49
HETNAM     P5C 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl
HETNAM   2 P5C )amino]pyrimidine-5-carboxamide
FORMUL      P5C    C18 H24 N6 O1

RESIDUE   P5D     39
CONECT      C1     4 C2   CG   H1   H1A
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 C1   N1   P3   H2
CONECT      P3     4 C2   C4   O31  O32
CONECT      C4     4 P3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O81  O82
CONECT      CG     3 C1   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      O81    1 C8
CONECT      O82    2 C8  HO82
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HZ     1 CZ
xxCONECT     HO31    1 O31
CONECT     HO61    1 O61
CONECT     HO82    1 O82
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    P5D             39
HETSYN     P5D L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE
HETNAM     P5D (2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosp
HETNAM   2 P5D horyl]methyl}butanedioic acid
FORMUL      P5D    C13 H18 N1 O6 P1

RESIDUE   P5K     60
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   S4   N10
CONECT      S4     2 C3   C5
CONECT      C5     3 C1   S4   C6
CONECT      C6     4 C5   C7   C8   C9
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      N10    3 C3   C14 HN10
CONECT      C11    3 C2   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C23  C24
CONECT      C14    3 N10  N15  O16
CONECT      N15    3 C14  C17 HN15
CONECT      O16    1 C14
CONECT      C17    3 N15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C17  C21  C28
CONECT      C23    4 N13  C29  H23 H23A
CONECT      C24    4 N13  C30  H24 H24A
CONECT      C25    3 C21  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C22  C27  H28
CONECT      C29    4 C23  S31  H29 H29A
CONECT      C30    4 C24  S31  H30 H30A
CONECT      S31    4 C29  C30  O32  O33
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN10    1 N10
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    P5K             60
HETNAM     P5K 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo
HETNAM   2 P5K nyl]thiophen-2-yl}-3-naphthalen-1-ylurea
FORMUL      P5K    C24 H27 N3 O4 S2

RESIDUE   P5P     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    P5P             35
HETNAM     P5P PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      P5P    C10 H13 N4 O7 P1

RESIDUE   P5S    136
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     4 C2   O19  H1   H1A
CONECT      C2     4 C1   C3   O37  H2
CONECT      C3     4 C2   O16  H3   H3A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   P12
CONECT      P12    4 OG   O13  O15  O16
CONECT      O13    1 P12
CONECT      O15    2 P12 HO15
CONECT      O16    2 C3   P12
CONECT      C17    3 O18  O19  C20
CONECT      O18    1 C17
CONECT      O19    2 C1   C17
CONECT      C20    4 C17  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  H36 H36A H36B
CONECT      O37    2 C2   C38
CONECT      C38    3 O37  C39  O47
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C48  H46 H46A
CONECT      O47    1 C38
CONECT      C48    4 C46  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    4 C53  C55  H54 H54A
CONECT      C55    4 C54  C56  H55 H55A
CONECT      C56    4 C55  H56 H56A H56B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
xxCONECT     HO15    1 O15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT      HXT    1 OXT
END   
HET    P5S            136
HETSYN     P5S phosphatidyl serine
HETNAM     P5S O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy)propyl]oxy}(hydro
HETNAM   2 P5S xy)phosphoryl]-L-serine
FORMUL      P5S    C42 H82 N1 O10 P1

RESIDUE   P61     47
CONECT      C      3 O    CA   OXT
CONECT      F      1 CE1
CONECT      N      2 CA   C4A
CONECT      O      2 C    HO
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     3 C2   C6   HN
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     3 C    N    CB
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      O1P    2 P   HO1P
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      C4A    3 N    C4   H4A
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H5A H5AA
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 F    CZ   CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HN     1 N1
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
xxCONECT     HO3P    1 O3P
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    P61             47
HETNAM     P61 (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-
HETNAM   2 P61 methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}me
HETNAM   3 P61 thyl]imino}propanoic acid
FORMUL      P61    C17 H18 F1 N2 O8 P1

RESIDUE   P63     45
CONECT      N01    2 C02  N05
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  C25
CONECT      C04    3 C03  N05  N06
CONECT      N05    3 N01  C04  C09
CONECT      N06    2 C04  C07
CONECT      C07    3 N06  N08  N17
CONECT      N08    2 C07  C09
CONECT      C09    3 N05  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C07  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N27
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C25    2 C03  N26
CONECT      N26    1 C25
CONECT      N27    3 C20  C28 HN27
CONECT      C28    3 N27  O29  C30
CONECT      O29    1 C28
CONECT      C30    4 C28 H301 H302 H303
CONECT      H02    1 C02
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    P63             45
HETNAM     P63 N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIA
HETNAM   2 P63 ZIN-2-YLAMINO)PHENYL)ACETAMIDE
FORMUL      P63    C20 H16 N8 O1

RESIDUE   P65     38
CONECT      NH2    3 C5   H1   H2
CONECT      C5     3 NH2  N4   C6
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   NH1  N2
CONECT      NH1    3 C3   H3   H4
CONECT      N2     2 C3   C1
CONECT      C6     3 C5   C1   O7
CONECT      C1     3 N2   C6   CM1
CONECT      CM1    4 C1   H5   H6   H7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H9
CONECT      C9     4 C8   C10  H10  H11
CONECT      C10    4 C9   O11  H12  H13
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C17  C13
CONECT      C17    3 C12  C16  H14
CONECT      C16    3 C17  CL3  C15
CONECT      CL3    1 C16
CONECT      C15    3 C16  CL2  C14
CONECT      CL2    1 C15
CONECT      C14    3 C15  C13  H15
CONECT      C13    3 C12  C14  CL1
CONECT      CL1    1 C13
CONECT      H1     1 NH2
CONECT      H2     1 NH2
CONECT      H3     1 NH1
CONECT      H4     1 NH1
CONECT      H5     1 CM1
CONECT      H6     1 CM1
CONECT      H7     1 CM1
CONECT      H8     1 C8
CONECT      H9     1 C8
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C17
CONECT      H15    1 C14
END   
HET    P65             38
HETNAM     P65 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propy
HETNAM   2 P65 loxy]pyrimidine
FORMUL      P65    C14 H15 Cl3 N4 O2

RESIDUE   P66     46
CONECT      N1     2 C7   N6
CONECT      N3     3 C4   C1   N2
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 C4   C8   F1
CONECT      C6     3 C4   C10  F2
CONECT      C7     3 N1   N4   C2
CONECT      C8     3 C5   C9   H8
CONECT      C10    3 C6   C9   H10
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  CL1  C12
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C21    4 C20  C19  H21 H21A
CONECT      C19    4 C20  C21  N5   H19
CONECT      N5     3 C19  C18  HN5
CONECT      C18    3 N5   O1   C14
CONECT      O1     1 C18
CONECT      C14    3 C13  C15  C18
CONECT      C16    3 C15  C17  H16
CONECT      CL1    1 C17
CONECT      C12    3 C13  C17  N4
CONECT      N4     3 C7   C12  HN4
CONECT      N6     2 N1   C11
CONECT      C11    3 N6   C1   H11
CONECT      C1     3 N3   C11  C2
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C2   N2   H3
CONECT      N2     2 N3   C3
CONECT      F1     1 C5
CONECT      C9     3 C8   C10  H9
CONECT      F2     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H16    1 C16
CONECT      HN4    1 N4
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H9     1 C9
END   
HET    P66             46
HETNAM     P66 4-chloro-N-cyclopropyl-3-{[1-(2,6-difluorophenyl)-1H-py
HETNAM   2 P66 razolo[3,4-d]pyridazin-4-yl]amino}benzamide
FORMUL      P66    C21 H15 Cl1 F2 N6 O1

RESIDUE   P6C     28
CONECT      N17    3 C16 H171 H172
CONECT      C16    3 N17  N15  N7
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C9   N13
CONECT      C9     3 C14  N10  C8
CONECT      N10    2 C9   C11
CONECT      C8     3 C9   N7   C5
CONECT      N7     2 C16  C8
CONECT      C5     4 C8   C6   C4   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C4     4 C5   H41  H42  H43
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 N10  C12  C1
CONECT      C1     3 C11  O2   O3
CONECT      O2     2 C1   H2
CONECT      O3     1 C1
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H12    1 C12
CONECT      H2     1 O2
END   
HET    P6C             28
HETNAM     P6C 2-AMINO-4-ISOPROPYL-PTERIDINE-6-CARBOXYLIC ACID
FORMUL      P6C    C10 H11 N5 O2

RESIDUE   P6F     34
CONECT      P1     4 O1P  O2P  O3P  O1
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   P2
CONECT      P2     4 O6   O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HO5P
CONECT      O6P    2 P2  HO6P
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT     HO5P    1 O5P
xxCONECT     HO6P    1 O6P
END   
HET    P6F             34
HETNAM     P6F 1,6-di-O-phosphono-D-fructose
FORMUL      P6F    C6 H14 O12 P2

RESIDUE   P6G     45
CONECT      O1     2 C2   H1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  H19
CONECT      H1     1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
END   
HET    P6G             45
HETSYN     P6G POLYETHYLENE GLYCOL PEG400
HETNAM     P6G HEXAETHYLENE GLYCOL
FORMUL      P6G    C12 H26 O7

RESIDUE   P6L    126
CONECT      C1     4 C2   O12  H11  H12
CONECT      C2     4 C1   O3   C50  H2
CONECT      O3     2 C2   HO3
CONECT      O4     2 C5   C14
CONECT      C5     4 O4   C6   C7   H5
CONECT      C6     4 C5   O8   H61  H62
CONECT      C7     4 C5   O9   H71  H72
CONECT      O8     2 C6   C16
CONECT      O9     2 C7   P11
CONECT      O10    1 P11
CONECT      P11    4 O9   O10  O12  O13
CONECT      O12    2 C1   P11
CONECT      O13    2 P11  H13
CONECT      C14    3 O4   O15  C18
CONECT      O15    1 C14
CONECT      C16    3 O8   O17  C27
CONECT      O17    1 C16
CONECT      C18    4 C14  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C37 H261 H262
CONECT      C27    4 C16  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C38 H361 H362
CONECT      C37    4 C26  C45 H371 H372
CONECT      C38    4 C36  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C37  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C2   O51 H501 H502
CONECT      O51    2 C50  H51
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H13    1 O13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H51    1 O51
END   
HET    P6L            126
HETNAM     P6L (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 P6L ORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADE
HETNAM   3 P6L C-8-ENOATE
FORMUL      P6L    C40 H75 O10 P1

RESIDUE   P6P     29
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 P    C6
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    P6P             29
HETSYN     P6P alpha fructose-6-phosphate
HETNAM     P6P 6-O-phosphono-alpha-D-fructofuranose
FORMUL      P6P    C6 H13 O9 P1

RESIDUE   P6T     34
CONECT      O1     2 C1   P1
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O63    2 P6  HO63
CONECT      P6     4 O63  O61  O62  O6
CONECT      O61    2 P6  HO61
CONECT      O62    1 P6
CONECT      O6     2 C6   P6
CONECT      O5     2 C5   HO5
CONECT      O4     2 C4   HO4
CONECT      O3     2 C3   HO3
CONECT      O2     1 C2
CONECT      P1     4 O1   O13  O11  O12
CONECT      O13    1 P1
CONECT      O11    2 P1  HO11
CONECT      O12    2 P1  HO12
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT     HO63    1 O63
xxCONECT     HO61    1 O61
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      HO3    1 O3
xxCONECT     HO11    1 O11
xxCONECT     HO12    1 O12
END   
HET    P6T             34
HETNAM     P6T 1,6-di-O-phosphono-D-tagatose
FORMUL      P6T    C6 H14 O12 P2

RESIDUE   P74     67
CONECT      C01    3 C04  C02  C3
CONECT      C04    2 C01  C05
CONECT      C05    2 C04  C06
CONECT      C06    4 C05  N   H061 H062
CONECT      N      3 C06  C07  H
CONECT      C1     3 C2   C3   C7
CONECT      N1     3 C2   C03  C16
CONECT      O1     2 C7   H1
CONECT      C02    3 C01  C4   H02
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N2     3 C10  C11  C13
CONECT      C03    4 N1   C8  H031 H032
CONECT      C3     3 C01  C1   H3
CONECT      C4     3 C02  C7   I2
CONECT      C7     3 C1   O1   C4
CONECT      C8     4 C03  C10 H81C H82C
CONECT      C10    4 N2   C8   C15  H10
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      I2     1 C4
CONECT      C07    3 N    O01  O
CONECT      O01    2 C07  C08
CONECT      C08    4 O01  C09  C17  C
CONECT      C09    4 C08 H091 H092 H093
CONECT      C17    4 C08 H171 H172 H173
CONECT      C      4 C08  HC1  HC2  HC3
CONECT      O      1 C07
CONECT      H02    1 C02
CONECT      H3     1 C3
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H      1 N
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    P74             67
HETNAM     P74 TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHY
HETNAM   2 P74 L}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE
FORMUL      P74    C24 H36 I1 N3 O3

RESIDUE   P76     58
CONECT      N1     3 C2   C7   HN1
CONECT      C2     4 N1   C3   C29  H2
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   O6   HN5
CONECT      O6     2 N5   HO6
CONECT      C7     3 N1   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C14
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N9   C13  H14 H14A
CONECT      C15    3 C12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    2 C18  C22
CONECT      C22    2 C21  C23
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C2   C30  O31  H29
CONECT      C30    4 C29  H30 H30A H30B
CONECT      O31    2 C29 HO31
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN5    1 N5
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT     HO31    1 O31
END   
HET    P76             58
HETNAM     P76 N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(
HETNAM   2 P76 phenylethynyl)phenyl]piperidine-1-carboxamide
FORMUL      P76    C24 H27 N3 O4

RESIDUE   P77     49
CONECT      S      2 C4   C7
CONECT      CL     1 C1
CONECT      C1     3 CL   C2   C6
CONECT      N1     3 C5   C12  C13
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C15  C16  C19
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C17  C18  C20
CONECT      C4     3 S    C3   C5
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 S    C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C7   C11
CONECT      C13    4 N1   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N2   C14  H15 H15A
CONECT      C16    4 N2   C17  H16 H16A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      C18    4 N3   C19  H18 H18A
CONECT      C19    4 N2   C18  H19 H19A
CONECT      C20    4 N3   H20 H20A H20B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    P77             49
HETNAM     P77 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phen
HETNAM   2 P77 othiazine
FORMUL      P77    C20 H24 Cl1 N3 S1

RESIDUE   P78     60
CONECT      C1     3 S2   C5   C6
CONECT      O1     1 S1
CONECT      S1     4 O1   C28  C31  O33
CONECT      C2     3 C14  C20  H2
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N12
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C1   C7   C8   C9
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    3 C4   O11  N26
CONECT      C11    3 C12  C19  H11
CONECT      O11    1 C10
CONECT      C12    3 C11  C14  H12
CONECT      N12    3 C3   C13 HN12
CONECT      C13    3 N12  O14  N15
CONECT      C14    3 C2   C12  H14
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C11  C18  C20
CONECT      C20    3 C2   C19  C21
CONECT      C21    3 C16  C20  H21
CONECT      N26    3 C10  C27  C32
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 S1   C27  H28 H28A
CONECT      C31    4 S1   C32  H31 H31A
CONECT      C32    4 N26  C31  H32 H32A
CONECT      O33    1 S1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    P78             60
HETNAM     P78 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbo
HETNAM   2 P78 nyl]thiophen-2-yl}-3-naphthalen-2-ylurea
FORMUL      P78    C24 H27 N3 O4 S2

RESIDUE   P79     63
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N4   C5
CONECT      N3     3 N4   C6   C7
CONECT      N4     2 C2   N3
CONECT      C5     4 C2   C21  C22  C23
CONECT      C6     3 C1   N3   N20
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     3 C7   N9   O10
CONECT      N9     3 C8   C28  C32
CONECT      O10    1 C8
CONECT      C11    3 N12  O13  N20
CONECT      N12    3 C11  C14 HN12
CONECT      O13    1 C11
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  C27
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C11 HN20
CONECT      C21    4 C5   H21 H21A H21B
CONECT      C22    4 C5   H22 H22A H22B
CONECT      C23    4 C5   H23 H23A H23B
CONECT      C24    3 C17  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C18  C26  H27
CONECT      C28    4 N9   C29  H28 H28A
CONECT      C29    4 C28  S30  H29 H29A
CONECT      S30    4 C29  C31  O33  O34
CONECT      C31    4 S30  C32  H31 H31A
CONECT      C32    4 N9   C31  H32 H32A
CONECT      O33    1 S30
CONECT      O34    1 S30
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN12    1 N12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    P79             63
HETNAM     P79 1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-
HETNAM   2 P79 oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea
FORMUL      P79    C24 H29 N5 O4 S1

RESIDUE   P7A     58
CONECT      C1     3 O1   N2   N9
CONECT      N1     3 C2   C20  C24
CONECT      O1     1 C1
CONECT      S1     2 C2   C13
CONECT      C2     3 N1   S1   C10
CONECT      N2     3 C1   C3   HN2
CONECT      O2     1 S2
CONECT      S2     4 O2   O3   C21  C23
CONECT      C3     3 N2   C4   C8
CONECT      O3     1 S2
CONECT      C4     3 C3   C5   C31
CONECT      C5     3 C4   C6   C34
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N9     3 C1   C10  HN9
CONECT      C10    3 C2   N9   C14
CONECT      C13    3 S1   C14  C16
CONECT      C14    3 C10  C13  H14
CONECT      C16    4 C13  C17  C18  C19
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 N1   C21  H20 H20A
CONECT      C21    4 S2   C20  H21 H21A
CONECT      C23    4 S2   C24  H23 H23A
CONECT      C24    4 N1   C23  H24 H24A
CONECT      C31    3 C4   C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C5   C33  H34
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    P7A             58
HETNAM     P7A 1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thioph
HETNAM   2 P7A en-3-yl]-3-naphthalen-1-ylurea
FORMUL      P7A    C23 H27 N3 O3 S2

RESIDUE   P7B     61
CONECT      C1     3 S2   C5   C6
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   C4   N12
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C1   C4   H5
CONECT      C6     4 C1   C7   C8   C9
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      C10    3 C4   O11  N26
CONECT      O11    1 C10
CONECT      N12    3 C3   C13 HN12
CONECT      C13    3 N12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  C25
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  H25
CONECT      N26    3 C10  C27  C32
CONECT      C27    4 N26  C28  H27 H27A
CONECT      C28    4 C27  N29  H28 H28A
CONECT      N29    3 C28  C30 HN29
CONECT      C30    3 N29  C31  O33
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 N26  C31  H32 H32A
CONECT      O33    1 C30
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     HN12    1 N12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    P7B             61
HETNAM     P7B 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]th
HETNAM   2 P7B iophen-2-yl}-3-naphthalen-1-ylurea
FORMUL      P7B    C25 H28 N4 O3 S1

RESIDUE   P7C     69
CONECT      CL1    1 C24
CONECT      N2     3 C36  C37  C38
CONECT      S2     2 C3   C11
CONECT      CL2    1 C20
CONECT      C3     3 S2   C4   N12
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C11  H5
CONECT      C7     4 C14  H7   H7A  H7B
CONECT      C8     4 C14  H8   H8A  H8B
CONECT      C10    3 C4   O11  N26
CONECT      C11    3 S2   C5   C14
CONECT      O11    1 C10
CONECT      N12    3 C3   C13 HN12
CONECT      C13    3 N12  O14  N15
CONECT      C14    4 C7   C8   C11  C22
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    3 N15  C17  C24
CONECT      C17    3 C16  C23  H17
CONECT      C19    3 C20  C23  H19
CONECT      C20    3 CL2  C19  C24
CONECT      C22    4 C14  H22 H22A H22B
CONECT      C23    3 C17  C19  H23
CONECT      C24    3 CL1  C16  C20
CONECT      C25    4 N26  C28  H25 H25A
CONECT      C26    3 N29  C33  O33
CONECT      N26    3 C10  C25  C34
CONECT      C28    4 C25  N29  H28 H28A
CONECT      N29    3 C26  C28  C35
CONECT      C33    4 C26  C34  H33 H33A
CONECT      O33    1 C26
CONECT      C34    4 N26  C33  H34 H34A
CONECT      C35    4 N29  C36  H35 H35A
CONECT      C36    4 N2   C35  H36 H36A
CONECT      C37    4 N2   H37 H37A H37B
CONECT      C38    4 N2   H38 H38A H38B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN12    1 N12
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
END   
HET    P7C             69
HETNAM     P7C 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,
HETNAM   2 P7C 4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichloro
HETNAM   3 P7C phenyl)urea
FORMUL      P7C    C25 H33 Cl2 N5 O3 S1

RESIDUE   P7I     15
CONECT      NAA    3 CAE HNAA HNAB
CONECT      OAB    2 PAG HOAB
CONECT      OAC    2 PAG HOAC
CONECT      OAD    1 PAG
CONECT      CAE    4 NAA  CAF  HAE HAEA
CONECT      CAF    4 CAE  PAG  HAF HAFA
CONECT      PAG    4 OAB  OAC  OAD  CAF
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
xxCONECT     HOAB    1 OAB
xxCONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
END   
HET    P7I             15
HETNAM     P7I (2-aminoethyl)phosphonic acid
FORMUL      P7I    C2 H8 N1 O3 P1

RESIDUE   P7Y     19
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C1'  H2
CONECT      O2     1 N1
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    P7Y             19
HETSYN     P7Y (E)-1-(2'-hydroxyphenyl)-2-nitroethene
HETNAM     P7Y 2-[(E)-2-nitroethenyl]phenol
FORMUL      P7Y    C8 H7 N1 O3

RESIDUE   P80     19
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C1'  H2
CONECT      O2     1 N1
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  O3'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    P80             19
HETSYN     P80 (E)-1-(3'-hydroxyphenyl)-2-nitroethene
HETNAM     P80 3-[(E)-2-nitroethenyl]phenol
FORMUL      P80    C8 H7 N1 O3

RESIDUE   P81     19
CONECT      C1     3 N1   C2   H1
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C1'  H2
CONECT      O2     1 N1
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    P81             19
HETSYN     P81 (E)-1-(4'-hydroxyphenyl)-2-nitroethene
HETNAM     P81 4-[(E)-2-nitroethenyl]phenol
FORMUL      P81    C8 H7 N1 O3

RESIDUE   P83     36
CONECT      C1     3 C2   C9A  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C4B  C9A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   N9
CONECT      N9     3 C8A  C9A  C91
CONECT      C9A    3 C1   C4A  N9
CONECT      C91    4 N9   C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT      C31    4 C3   N32 H311 H312
CONECT      N32    3 C31  C33  H32
CONECT      C33    4 N32 H331 H332 H333
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H32    1 N32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    P83             36
HETNAM     P83 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine
FORMUL      P83    C16 H18 N2

RESIDUE   P84     39
CONECT      C1     3 C2   C4   C8
CONECT      C2     3 C1   C3   O16
CONECT      C3     3 C2   C6   I15
CONECT      C4     4 C1   N5  H41C H42C
CONECT      N5     3 C4   C9   C14
CONECT      C6     3 C3   C10  H6
CONECT      C8     3 C1   C10  H8
CONECT      C9     4 N5  H91C H92C H93C
CONECT      C10    3 C6   C8   I17
CONECT      I15    1 C3
CONECT      O16    2 C2   H16
CONECT      I17    1 C10
CONECT      C11    4 N6   C15 H111 H112
CONECT      C12    4 C13  N6  H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N5   C13  C15 H141
CONECT      N6     3 C11  C12  C16
CONECT      C15    4 C11  C14 H151 H152
CONECT      C16    4 N6  H161 H162 H163
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H8     1 C8
CONECT      H16    1 O16
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H141    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    P84             39
HETNAM     P84 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMI
HETNAM   2 P84 NO]METHYL]PHENOL
FORMUL      P84    C14 H20 I2 N2 O1

RESIDUE   P86     45
CONECT      C01    3 C02  C3   I1
CONECT      C1     3 C2   C3   C7
CONECT      N1     3 C2   C03  C16
CONECT      O1     2 C7   H1
CONECT      C02    3 C01  C4   H02
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N2     3 C10  C11  C13
CONECT      C03    4 N1   C8  H031 H032
CONECT      C3     3 C01  C1   H3
CONECT      C4     3 C02  C7   I2
CONECT      C7     3 C1   O1   C4
CONECT      C8     4 C03  C10 H81C H82C
CONECT      C10    4 N2   C8   C15  H10
CONECT      C11    4 N2   C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      I1     1 C01
CONECT      I2     1 C4
CONECT      H02    1 C02
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    P86             45
HETNAM     P86 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPH
HETNAM   2 P86 ENOL
FORMUL      P86    C16 H24 I2 N2 O1

RESIDUE   P88     65
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     2 O1   C5
CONECT      O1     2 N1   C4
CONECT      C2     4 C1   C3   C4   H2
CONECT      N2     2 C19  C20
CONECT      O2     2 C7   C8
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     1 C23
CONECT      C4     3 O1   C2   C6
CONECT      O4     2 C23  HO4
CONECT      C5     3 N1   C6   C24
CONECT      C6     3 C4   C5   C7
CONECT      C7     4 O2   C6   H7   H7A
CONECT      C8     3 O2   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C11  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N2   C18  C23
CONECT      C20    3 N2   C21  H20
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C14  C21  H22
CONECT      C23    3 O3   O4   C19
CONECT      C24    3 C5   C25  C29
CONECT      C25    3 C24  C26  CL1
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  CL2
CONECT      CL1    4 C25  HL1 HL1A HL1B
CONECT      CL2    4 C29  HL2 HL2A HL2B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HO4    1 O4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HL1    1 CL1
CONECT     HL1A    1 CL1
CONECT     HL1B    1 CL1
CONECT      HL2    1 CL2
CONECT     HL2A    1 CL2
CONECT     HL2B    1 CL2
END   
HET    P88             65
HETNAM     P88 7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol
HETNAM   2 P88 -4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
FORMUL      P88    C31 H28 N2 O4

RESIDUE   P89     61
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAD    4 CAA  CAE HAD1 HAD2
CONECT      CAE    4 CAD  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    3 CAK  OAC  CA
CONECT      OAC    1 CAL
CONECT      CA     4 CAL  N4A HA1C HA2C
CONECT      N4A    2 CA   C4A
CONECT      C4A    3 N4A  C4   H4A
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      OP1    2 P    HP1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      H4A    1 C4A
CONECT      H3     1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT      HP5    1 P
END   
HET    P89             61
HETNAM     P89 1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-
HETNAM   2 P89 PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDENE]AMINO}UN
HETNAM   3 P89 DECAN-2-ONE
FORMUL      P89    C19 H33 N2 O6 P1

RESIDUE   P8D     29
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 C1   N1   P3   H2
CONECT      P3     4 C2   C4   O31  O32
CONECT      C4     4 P3   C5   H4   H4A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     3 C5   O61  O62
CONECT      C7     4 C5   C8   H7   H7A
CONECT      C8     3 C7   O81  O82
CONECT      O31    1 P3
CONECT      O32    2 P3   H12
CONECT      O61    2 C6   H13
CONECT      O62    1 C6
CONECT      O81    2 C8   H16
CONECT      O82    1 C8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT      H12    1 O32
CONECT      H13    1 O61
CONECT      H16    1 O81
END   
HET    P8D             29
HETSYN     P8D (2R)-2-{[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]met
HETSYN   2 P8D hyl}butanedioic acid
HETNAM     P8D phosphinate pseudodipeptide L-Ala-D-Asp
FORMUL      P8D    C7 H14 N1 O6 P1

RESIDUE   P8H     40
CONECT      C1     3 C2   C6   BR8
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   O9   N10
CONECT      BR8    1 C1
CONECT      O9     1 C7
CONECT      N10    3 C7   C11  C13
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C15  H12 H12A
CONECT      C13    4 N10  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C12  C14  N16  H15
CONECT      N16    3 C15  C17  C20
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 N16  C19  H20 H20A
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
END   
HET    P8H             40
HETNAM     P8H 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]py
HETNAM   2 P8H ridine
FORMUL      P8H    C15 H20 Br1 N3 O1

RESIDUE   P8P     70
CONECT      O1     2 P1   P2
CONECT      P1     4 O1   O11  O12  O13
CONECT      P2     4 O1   O21  O22  O23
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1   C1C
CONECT      C1A    3 O1A  C2A  O2C
CONECT      O1A    1 C1A
CONECT      C1B    3 O1B  C2B  O3C
CONECT      O1B    1 C1B
CONECT      C1C    4 O13  C2C  H1C H1CA
CONECT      O21    1 P2
CONECT      O22    2 P2  HO22
CONECT      O23    2 P2  HO23
CONECT      C2A    4 C1A  C3A  H2A H2AA
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C1A  C2C
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      C3C    4 C2C  O3C  H3C H3CA
CONECT      O3C    2 C1B  C3C
CONECT      C4A    4 C3A  C5A  H4A H4AA
CONECT      C4B    4 C3B  H4B H4BA  C16
CONECT      C5A    4 C4A  C6A  H5A H5AA
CONECT      C6A    4 C5A  C7A  H6A H6AA
CONECT      C7A    4 C6A  C8A  H7A H7AA
CONECT      C8A    4 C7A  H8A H8AA H8AB
xxCONECT     HO11    1 O11
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      C16    4 C4B  C17  H30  H31
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT      C17    4 C16  C18  H32  H33
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  H36  H37  H38
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
END   
HET    P8P             70
HETSYN     P8P dioctanoylglycerol pyrophosphate
HETNAM     P8P (2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propan
HETNAM   2 P8P e-1,2-diyl dioctanoate
FORMUL      P8P    C19 H38 O11 P2

RESIDUE   P8S     30
CONECT      F8C    1 C8
CONECT      C8     4 F8C  F8A  F8B  C7
CONECT      F8A    1 C8
CONECT      F8B    1 C8
CONECT      C7     4 C8   F7A  F7B  C6
CONECT      F7A    1 C7
CONECT      F7B    1 C7
CONECT      C6     4 C7   F6A  F6B  C5
CONECT      F6A    1 C6
CONECT      F6B    1 C6
CONECT      C5     4 C6   F5B  F5A  C4
CONECT      F5B    1 C5
CONECT      F5A    1 C5
CONECT      C4     4 C5   F4A  F4B  C3
CONECT      F4A    1 C4
CONECT      F4B    1 C4
CONECT      C3     4 C4   F3B  F3A  C2
CONECT      F3B    1 C3
CONECT      F3A    1 C3
CONECT      C2     4 C3   F2A  F2B  C1
CONECT      F2A    1 C2
CONECT      F2B    1 C2
CONECT      C1     4 C2   F1B  F1A  S1
CONECT      F1B    1 C1
CONECT      F1A    1 C1
CONECT      S1     4 C1   O3   O1   O2
CONECT      O3     1 S1
CONECT      O1     2 S1   H1
CONECT      O2     1 S1
CONECT      H1     1 O1
END   
HET    P8S             30
HETSYN     P8S perfluorooctane sulfonate
HETNAM     P8S heptadecafluoro-1-octanesulfonic acid
FORMUL      P8S    C8 H1 F17 O3 S1

RESIDUE   P8X    120
CONECT      C1     4 C2   C19  C20  N21
CONECT      C2     4 C1   C3   C25  C26
CONECT      C3     4 C2   C4   C30  H3
CONECT      C4     3 C3   C5   N21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N22
CONECT      C7     4 C6   C8   C36  C37
CONECT      C8     4 C7   C9   C41  H8
CONECT      C9     3 C8   C10  N22
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N23
CONECT      C12    4 C11  C13  C46  C47
CONECT      C13    3 C12  C14  C48
CONECT      C14    3 C13  C15  N23
CONECT      C15    4 C14  C16  C64  H15
CONECT      C16    3 C15  C17  N24
CONECT      C17    4 C16  C18  C54  C55
CONECT      C18    4 C17  C19  C60  H18
CONECT      C19    4 C1   C18  N24  H19
CONECT      C20    4 C1   H20 H20A H20B
CONECT      N21    3 C1   C4  HN21
CONECT      N22    2 C6   C9
CONECT      N23    2 C11  C14
CONECT      N24    2 C16  C19
CONECT      C25    4 C2   H25 H25A H25B
CONECT      C26    4 C2   C27  H26 H26A
CONECT      C27    3 C26  O28  O29
CONECT      O28    1 C27
CONECT      O29    2 C27 HO29
CONECT      C30    4 C3   C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  O33  O34
CONECT      O33    1 C32
CONECT      O34    2 C32 HO34
CONECT      C36    4 C7   H36 H36A H36B
CONECT      C37    4 C7   C38  H37 H37A
CONECT      C38    3 C37  O39  O40
CONECT      O39    1 C38
CONECT      O40    2 C38 HO40
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  O45
CONECT      O44    1 C43
CONECT      O45    2 C43 HO45
CONECT      C46    4 C12  H46 H46A H46B
CONECT      C47    4 C12  H47 H47A H47B
CONECT      C48    4 C13  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    3 C49  O51  O52
CONECT      O51    1 C50
CONECT      O52    2 C50 HO52
CONECT      C54    4 C17  H54 H54A H54B
CONECT      C55    4 C17  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    3 C56  O58  O59
CONECT      O58    1 C57
CONECT      O59    2 C57 HO59
CONECT      C60    4 C18  C61  H60 H60A
CONECT      C61    3 C60  O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61 HO63
CONECT      C64    4 C15  H64 H64A H64B
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H30    1 C30
CONECT      H60    1 C60
CONECT     H20A    1 C20
CONECT     H30A    1 C30
CONECT     H60A    1 C60
CONECT     H20B    1 C20
CONECT      H10    1 C10
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT     H31A    1 C31
CONECT     H41A    1 C41
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO29    1 O29
CONECT      H3     1 C3
CONECT     HO34    1 O34
CONECT     HO40    1 O40
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H54A    1 C54
CONECT     H64A    1 C64
CONECT     H54B    1 C54
CONECT     H64B    1 C64
CONECT     HO45    1 O45
CONECT      H25    1 C25
CONECT      H55    1 C55
CONECT     HO52    1 O52
CONECT     H25A    1 C25
CONECT     H55A    1 C55
CONECT     H25B    1 C25
CONECT     HO59    1 O59
CONECT      H26    1 C26
CONECT      H36    1 C36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H26A    1 C26
CONECT     H36A    1 C36
CONECT     H46A    1 C46
CONECT     H56A    1 C56
CONECT     HO63    1 O63
CONECT     H36B    1 C36
CONECT     H46B    1 C46
CONECT      H37    1 C37
CONECT      H47    1 C47
CONECT     H37A    1 C37
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
END   
HET    P8X            120
HETNAM     P8X DESMETHYL-HBA
FORMUL      P8X    C44 H58 N4 O14

RESIDUE   P90     67
CONECT      C1     4 C32  N61  C51  C12
CONECT      C32    4 C1   C33 H321 H322
CONECT      C33    3 C32  C4A  C4B
CONECT      C4A    3 C33  C5A  H4A
CONECT      C4B    3 C33  C5B  H4B
CONECT      C5A    3 C4A  C36  H5A
CONECT      C5B    3 C4B  C36  H5B
CONECT      C36    3 C5A  C5B  C37
CONECT      C37    4 C36  F38  F39  P40
CONECT      F38    1 C37
CONECT      F39    1 C37
CONECT      P40    4 C37  O41  O42  O43
CONECT      O41    2 P40  H41
CONECT      O42    1 P40
CONECT      O43    2 P40  H43
CONECT      N61    3 C1   N62  C7B
CONECT      N62    2 N61  N63
CONECT      N63    2 N62  C7A
CONECT      C7A    3 N63  C7B  C8A
CONECT      C7B    3 N61  C7A  C8B
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C8B    3 C7B  C9B  H8B
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C9B    3 C8B  C9A  H9B
CONECT      C51    3 C1   S52  N53
CONECT      S52    2 C51  C55
CONECT      N53    2 C51  C54
CONECT      C54    3 N53  C55  C59
CONECT      C55    3 S52  C54  C56
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C54  C58  H59
CONECT      C12    4 C1   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C1A  C1B
CONECT      C1A    3 C15  C2A  H1A
CONECT      C1B    3 C15  C2B  H1B
CONECT      C2A    3 C1A  C16  H2A
CONECT      C2B    3 C1B  C16  H2B
CONECT      C16    3 C2A  C2B  H16
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H4A    1 C4A
CONECT      H4B    1 C4B
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
xxCONECT      H41    1 O41
xxCONECT      H43    1 O43
CONECT      H8A    1 C8A
CONECT      H8B    1 C8B
CONECT      H9A    1 C9A
CONECT      H9B    1 C9B
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT      H16    1 C16
END   
HET    P90             67
HETNAM     P90 {4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZO
HETNAM   2 P90 TRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METH
HETNAM   3 P90 YLPHOSPHONIC ACID
FORMUL      P90    C31 H25 F2 N4 O3 P1 S1

RESIDUE   P91     44
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   O1   N1
CONECT      C6     3 C3   O2   N1
CONECT      C7     3 C2   C8   C12
CONECT      O1     1 C5
CONECT      O2     1 C6
CONECT      O3     2 C18  HO3
CONECT      O4     1 C22
CONECT      C8     3 C7   C9   CL
CONECT      N1     3 C5   C6   HN1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C22    3 O4   N3   C16
CONECT      N3     3 C22  C17  HN3
CONECT      C17    4 N3   C18  H17 H17A
CONECT      C18    4 O3   C17  H18 H18A
CONECT      C16    3 C22  C15  N2
CONECT      C15    3 C16  BR   C13
CONECT      BR     1 C15
CONECT      N2     3 C16  C21  C14
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C14    3 C1   N2   C13
CONECT      C13    3 C4   C15  C14
CONECT      C12    3 C7   C11  H12
CONECT      CL     1 C8
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H12    1 C12
END   
HET    P91             44
HETNAM     P91 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-
HETNAM   2 P91 1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carb
HETNAM   3 P91 oxamide
FORMUL      P91    C20 H15 Br1 Cl1 N3 O4

RESIDUE   P96     62
CONECT      C      3 C07  C18  H
CONECT      N      3 C06  C07  HA
CONECT      C01    3 C02  C3   C04
CONECT      C1     3 C2   C3   C7
CONECT      N1     3 C2   C03  C16
CONECT      O1     2 C7   H1
CONECT      C02    3 C01  C4   H02
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N2     3 C10  C13  C11
CONECT      C03    4 N1   C8  H031 H032
CONECT      C3     3 C01  C1   H3
CONECT      C04    2 C01  C05
CONECT      C4     3 C02  C7   I2
CONECT      C05    2 C04  C06
CONECT      C06    4 N    C05 H061 H062
CONECT      C07    3 C    N    C08
CONECT      C7     3 C1   O1   C4
CONECT      C08    3 C07  C09  H08
CONECT      C8     4 C03  C10 H81C H82C
CONECT      C09    3 C08  C17  H09
CONECT      C10    4 N2   C8   C15  H10
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10  C16 H151 H152
CONECT      C16    4 N1   C15 H161 H162
CONECT      C17    3 C09  C18  H17
CONECT      C18    3 C    C17  H18
CONECT      I2     1 C4
CONECT      C11    4 N2   C12 H111 H112
CONECT      H      1 C
CONECT      H18    1 C18
CONECT      HA     1 N
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H02    1 C02
CONECT      H3     1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H1     1 O1
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H17    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    P96             62
HETNAM     P96 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-
HETNAM   2 P96 (phenylamino)prop-1-yn-1-yl]phenol
FORMUL      P96    C25 H32 I1 N3 O1

RESIDUE   P97     50
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     4 N4   C5   C2   H3
CONECT      C5     3 C3   O7   N6
CONECT      O7     1 C5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   C8   C12
CONECT      C8     3 C1   C9   H8
CONECT      C12    3 C1   C11  H12
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      N6     3 C5   C13  C21
CONECT      C13    4 N6   C14  C19  H13
CONECT      C14    3 C13  O15  N16
CONECT      O15    1 C14
CONECT      C19    4 C13  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      N16    3 C14  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    3 C17  C22  C26
CONECT      C22    3 C18  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C18  C25 CL27
CONECT     CL27    1 C26
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    P97             50
HETNAM     P97 D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-proli
HETNAM   2 P97 namide
FORMUL      P97    C20 H23 Cl1 N4 O2

RESIDUE   P98     53
CONECT      C25    3 C24  C26  H1
CONECT      C15    3 C14  C16  H2
CONECT      C14    3 C15  C13  H3
CONECT      C24    3 C25  C23  H4
CONECT      C26    3 C25  C27  H5
CONECT      C16    3 C15  C11  H6
CONECT      C9     3 C10  C11  H7
CONECT      C13    3 C14  C12  H8
CONECT      C4     3 C1   C17  H9
CONECT      C23    3 C24  C22  H10
CONECT      C27    3 C26  C22  H11
CONECT      C1     3 C4   C2   H12
CONECT      C10    3 C9   C7   H13
CONECT      C3     3 C18  C2   H14
CONECT      C11    3 C16  C9   C12
CONECT      C12    3 C13  C11  N8
CONECT      C17    3 C4   C18  N21
CONECT      C18    3 C3   C17  N19
CONECT      C22    3 C23  C27  N19
CONECT      C2     3 C1   C3   O5
CONECT      C7     3 C10  C6   N8
CONECT      C20    3 C28  N21  N19
CONECT      C29    4 C28  H15  H16  H17
CONECT      C30    4 C28  H18  H19  H20
CONECT      C6     4 C7   O5   H21  H22
CONECT      C28    4 C20  C29  C30  H23
CONECT      N8     2 C12  C7
CONECT      N21    2 C17  C20
CONECT      N19    3 C18  C22  C20
CONECT      O5     2 C2   C6
CONECT      H1     1 C25
CONECT      H2     1 C15
CONECT      H3     1 C14
CONECT      H4     1 C24
CONECT      H5     1 C26
CONECT      H6     1 C16
CONECT      H7     1 C9
CONECT      H8     1 C13
CONECT      H9     1 C4
CONECT      H10    1 C23
CONECT      H11    1 C27
CONECT      H12    1 C1
CONECT      H13    1 C10
CONECT      H14    1 C3
CONECT      H15    1 C29
CONECT      H16    1 C29
CONECT      H17    1 C29
CONECT      H18    1 C30
CONECT      H19    1 C30
CONECT      H20    1 C30
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C28
END   
HET    P98             53
HETNAM     P98 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}
HETNAM   2 P98 methyl)quinoline
FORMUL      P98    C26 H23 N3 O1

RESIDUE   P99     42
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  O05  H04 H04A
CONECT      O05    2 C04  C06
CONECT      C06    3 O05  C07  C25
CONECT      C07    3 C06  F08  C09
CONECT      F08    1 C07
CONECT      C09    3 C07  C10  H09
CONECT      C10    3 C09  S11  C24
CONECT      S11    2 C10  C12
CONECT      C12    4 S11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  S15 HN14
CONECT      S15    4 N14  O16  O17  C18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      C18    3 S15  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C10  C25  H24
CONECT      C25    3 C06  C24  F26
CONECT      F26    1 C25
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    P99             42
HETSYN     P99 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluoro
HETSYN   2 P99 phenoxy]acetamide
HETNAM     P99 2-[2,6-difluoro-4-({2-[(phenylsulfonyl)amino]ethyl}sulf
HETNAM   2 P99 anyl)phenoxy]acetamide
FORMUL      P99    C16 H16 F2 N2 O4 S2

RESIDUE   P9A     61
CONECT      O16    2 C10  C15
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    1 C21
CONECT      O33    2 C21 HO33
CONECT      N28    3 C1   C24 HN28
CONECT      C1     3 O20  N28  C2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 O16  C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 C8   C15  H14 H14A
CONECT      C15    4 O16  C12  C14  C17
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C4   H18 H18A H18B
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO33    1 O33
CONECT     HN28    1 N28
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    P9A             61
HETNAM     P9A 3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxodecahydr
HETNAM   2 P9A o-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}
HETNAM   3 P9A amino)-2,4-dihydroxybenzoic acid
FORMUL      P9A    C24 H29 N1 O7

RESIDUE   P9B     33
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  F11  C12
CONECT      F11    1 C11
CONECT      C12    3 C11  F12  C13
CONECT      F12    1 C12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  F14  C15
CONECT      F14    1 C14
CONECT      C15    3 C10  C14  F15
CONECT      F15    1 C15
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    P9B             33
HETNAM     P9B 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonami
HETNAM   2 P9B de
FORMUL      P9B    C13 H8 F5 N3 O3 S1

RESIDUE   P9C     71
CONECT      O16    2 C10  C15
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    2 C21 HO32
CONECT      O33    1 C21
CONECT      N28    3 C1   C24 HN28
CONECT      C1     3 O20  N28  C2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C39  H7
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 O16  C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C14    4 C8   C15  H14 H14A
CONECT      C15    4 O16  C12  C14  C17
CONECT      C17    4 C15  H17 H17A H17B
CONECT      C18    4 C4   H18 H18A H18B
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C34    3 C36  C39  H34
CONECT      C35    3 C38  C39  H35
CONECT      C36    3 C34  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C35  C37  H38
CONECT      C39    3 C7   C34  C35
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO32    1 O32
CONECT     HN28    1 N28
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    P9C             71
HETNAM     P9C 3-({3-[(1S,4S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-4-ph
HETNAM   2 P9C enyldecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-y
HETNAM   3 P9C l]propanoyl}amino)-2,4-dihydroxybenzoic acid
FORMUL      P9C    C30 H33 N1 O7

RESIDUE   P9D     88
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   N6   C9
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   S8   N10
CONECT      S8     2 C7   C9
CONECT      C9     3 C4   S8   H9
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C11  C14  C18
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  N16  N19
CONECT      N16    3 C15  C17  C20
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      N19    2 C15  C21
CONECT      C20    3 N16  C22  O23
CONECT      C21    3 N19  C22  N24
CONECT      C22    3 C20  C21  C25
CONECT      O23    1 C20
CONECT      N24    3 C21  C32  C37
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  N28  N31
CONECT      N28    2 C27  N29
CONECT      N29    2 N28  N30
CONECT      N30    2 N29  N31
CONECT      N31    3 C27  N30 HN31
CONECT      C32    4 N24  C33  H32 H32A
CONECT      C33    4 C32  O34  C35  H33
CONECT      O34    2 C33  C38
CONECT      C35    4 C33  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 N24  C36  H37 H37A
CONECT      C38    3 O34  N39  O44
CONECT      N39    3 C38  C40 HN39
CONECT      C40    4 N39  C41  H40 H40A
CONECT      C41    4 C40  N42  H41 H41A
CONECT      N42    4 C41  C43  C48  C49
CONECT      C43    4 N42  C45  H43 H43A
CONECT      O44    1 C38
CONECT      C45    3 C43  O46  O47
CONECT      O46    1 C45
CONECT      O47    1 C45
CONECT      C48    4 N42  H48 H48A H48B
CONECT      C49    4 N42  H49 H49A H49B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN31    1 N31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     HN39    1 N39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
END   
HET    P9D             88
HETNAM     P9D [{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carba
HETNAM   2 P9D moyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyri
HETNAM   3 P9D do[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)ami
HETNAM   4 P9D no]ethyl}(dimethyl)ammonio]acetate
FORMUL      P9D    C31 H39 N11 O6 S1

RESIDUE   P9I     31
CONECT      O      2 C2   H
CONECT      C2     3 O    C1   C3
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     3 C2   N2   C4
CONECT      N2     3 C3   C15  C11
CONECT      C15    3 N2   C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 N2   C12  C5
CONECT      C5     3 C11  C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C5   N1   C7
CONECT      N1     2 C6   C10
CONECT      C10    3 N1   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      H      1 O
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    P9I             31
HETNAM     P9I 1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE
FORMUL      P9I    C15 H13 N2 O1 1+

RESIDUE   P9J     39
CONECT      C1     3 N2   C3   O24
CONECT      N2     3 C1   N10  C11
CONECT      C3     3 C1   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   N10  N17
CONECT      N10    2 N2   C9
CONECT      C11    3 N2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C9   C18 HN17
CONECT      C18    3 N17  C19  N22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C23
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 C18  N21
CONECT      C23    4 C20  H23 H23A H23B
CONECT      O24    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN21    1 N21
END   
HET    P9J             39
HETNAM     P9J 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-phenylphthalazin-
HETNAM   2 P9J 1(2H)-one
FORMUL      P9J    C18 H15 N5 O1

RESIDUE   P9L     41
CONECT      O3     1 S
CONECT      S      4 O3   O2   N3   C5
CONECT      O2     1 S
CONECT      N3     3 S    C14  C11
CONECT      C14    4 N3   C13 H141 H142
CONECT      C13    4 C14  O4  H131 H132
CONECT      O4     2 C13  C12
CONECT      C12    4 O4   C11 H121 H122
CONECT      C11    4 N3   C12 H111 H112
CONECT      C5     3 S    C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   N2
CONECT      C3     3 C4   C8   C2
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N2     3 C8   C9   C10
CONECT      C9     4 N2  H91C H92C H93C
CONECT      C10    3 N2   O1   N1
CONECT      O1     1 C10
CONECT      N1     3 C2   C10  C1
CONECT      C1     4 N1  H11C H12C H13C
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    P9L             41
HETNAM     P9L 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquin
HETNAM   2 P9L azolin-2(1H)-one
FORMUL      P9L    C14 H19 N3 O4 S1

RESIDUE   P9M     45
CONECT      O3     1 S
CONECT      S      4 O3   O2   N2   C11
CONECT      O2     1 S
CONECT      N2     3 S    C13  H2
CONECT      C13    4 N2   C17  C14  H13
CONECT      C17    4 C13  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      C11    3 S    C9   C12
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C12    3 C11  C6   H12
CONECT      C6     3 C7   C12  C5
CONECT      C5     3 C6   C2   C3
CONECT      C2     3 C5   C1   N1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C3     3 C5   C4   O1
CONECT      C4     4 C3  H41C H42C H43C
CONECT      O1     2 C3   N1
CONECT      N1     2 C2   O1
CONECT      H2     1 N2
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    P9M             45
HETNAM     P9M N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylben
HETNAM   2 P9M zenesulfonamide
FORMUL      P9M    C17 H22 N2 O3 S1

RESIDUE   PA0     13
CONECT      AS7    2 C1   O8
CONECT      C1     3 AS7  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O8     1 AS7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PA0             13
HETSYN     PA0 oxo(phenyl)arsane
HETNAM     PA0 Phenylarsine oxide
FORMUL      PA0    C6 H5 As1 O1

RESIDUE   PA1     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    PA1             25
HETNAM     PA1 2-amino-2-deoxy-alpha-D-glucopyranose
FORMUL      PA1    C6 H13 N1 O5

RESIDUE   PA2     24
CONECT      C1     4 N1   C2   C6   H1
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H1     1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    PA2             24
HETNAM     PA2 PAROMOMYCIN (RING 2)
FORMUL      PA2    C6 H14 N2 O2

RESIDUE   PA3     18
CONECT      C1     4 C2   O4   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
END   
HET    PA3             18
HETNAM     PA3 PAROMOMYCIN (RING 3)
FORMUL      PA3    C5 H10 O3

RESIDUE   PA4     26
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   O4   O5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C1   O5   C6   H5
CONECT      O5     2 C4   C5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N6     3 C6  HN61 HN62
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    PA4             26
HETNAM     PA4 PAROMOMYCIN (RING 4)
FORMUL      PA4    C6 H14 N2 O4

RESIDUE   PA5     26
CONECT      O1A    1 C1
CONECT      C1     3 O1A  O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PA5             26
HETNAM     PA5 5-PHOSPHOARABINONIC ACID
FORMUL      PA5    C5 H11 O9 P1

RESIDUE   PA6     35
CONECT      O32    1 C31
CONECT      C31    3 O32  C32  O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      O31    2 C31  C3
CONECT      C3     4 O31  C2   H31  H32
CONECT      C2     4 C3   O21  C1   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  H21
CONECT      O22    1 C21
CONECT      C1     4 C2   O11  H11  H12
CONECT      O11    2 C1   P
CONECT      P      4 O11  O13  O14  O12
CONECT      O13    2 P   HO13
CONECT      O14    1 P
CONECT      O12    2 P   HO12
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    PA6             35
HETSYN     PA6 PHOSPHATIDIC ACID
HETNAM     PA6 (R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE
FORMUL      PA6    C9 H17 O8 P1

RESIDUE   PA7     41
CONECT      C5'    3 O5'  N5'  C4'
CONECT      O5'    1 C5'
CONECT      N5'    3 C5'  C51  H5'
CONECT      C51    4 N5'  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52 H531 H532 H533
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H5'    1 N5'
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    PA7             41
HETNAM     PA7 N-PROPYL CARBOXYAMIDO ADENOSINE
FORMUL      PA7    C13 H18 N6 O4

RESIDUE   PA8     64
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  H19  H20  H21
CONECT      O7     2 C2   C12
CONECT      C12    3 O7   O8   C13
CONECT      O8     1 C12
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  H34  H35  H36
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C19
END   
HET    PA8             64
HETNAM     PA8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PA8    C19 H36 O8 P1 1-

RESIDUE   PA9     36
CONECT      CA     4 CB   C    N1   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   N2   HD   HDA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      P      4 O1P  O2P  O3P  C4
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      N1     3 CA   C1   HN1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      N2     3 CD   C3   HN2
CONECT      C3     3 N2   O2   C4
CONECT      O2     1 C3
CONECT      C4     4 P    C3   H4   H4A
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT     HOXT    1 OXT
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
END   
HET    PA9             36
HETNAM     PA9 N~2~-acetyl-N~5~-(phosphonoacetyl)-L-ornithine
FORMUL      PA9    C9 H17 N2 O7 P1

RESIDUE   PAB     17
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N4     3 C4  HN41 HN42
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PAB             17
HETNAM     PAB 4-AMINOBENZOIC ACID
FORMUL      PAB    C7 H7 N1 O2

RESIDUE   PAC     18
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C1'  H21  H22
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO2    1 O2
END   
HET    PAC             18
HETNAM     PAC 2-PHENYLACETIC ACID
FORMUL      PAC    C8 H8 O2

RESIDUE   PAD     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C1N  H1D
CONECT      C1N    3 C1D  N2N  C6N
CONECT      N2N    3 C1N  C3N  H2N
CONECT      C3N    3 N2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 C1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 N2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    PAD             71
HETSYN     PAD CPAD
HETNAM     PAD 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
FORMUL      PAD    C21 H27 N7 O14 P2

RESIDUE   PAE     13
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      C1P    4 P    C1   H11  H12
CONECT      C1     3 C1P  O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT      H11    1 C1P
CONECT      H12    1 C1P
CONECT      HO1    1 O1
END   
HET    PAE             13
HETNAM     PAE PHOSPHONOACETIC ACID
FORMUL      PAE    C2 H5 O5 P1

RESIDUE   PAF     21
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   O3   C3   H21
CONECT      O3     2 C2  HO31
CONECT      C3     4 C2   C4   C5   C6
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   H51  H52  H53
CONECT      C6     4 C3   O4   H61  H62
CONECT      O4     2 C6  HO41
CONECT      H21    1 C2
CONECT     HO31    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO41    1 O4
END   
HET    PAF             21
HETSYN     PAF 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
HETNAM     PAF PANTOATE
FORMUL      PAF    C6 H11 O4 1-

RESIDUE   PAG     18
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O2     2 C2   P
CONECT      O3     2 C3   HO3
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAG             18
HETNAM     PAG 2-PHOSPHO-D-GLYCERIC ACID
FORMUL      PAG    C3 H7 O7 P1

RESIDUE   PAH     15
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     3 C1   N3   O2
CONECT      N3     3 C2   O3   HN3
CONECT      O3     2 N3   HO3
CONECT      O2     1 C2
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN3    1 N3
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAH             15
HETNAM     PAH PHOSPHONOACETOHYDROXAMIC ACID
FORMUL      PAH    C2 H6 N1 O5 P1

RESIDUE   PAI     48
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HO2P
CONECT      O3P    2 P1   C6
CONECT      O4P    2 P1   HO7
CONECT      C6     4 O3P  C5  HC61 HC62
CONECT      C5     4 C6   O1   C4   HC5
CONECT      O1     2 C5   HO1
CONECT      C4     4 C5   O4   C3   HC4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   HC3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   HC2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1  HC11 HC12
CONECT      N1     3 C1   C7   C9
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 C7   O5   O6   HC8
CONECT      O5     2 C8   HO5
CONECT      O6     2 C8   HO6
CONECT      C9     4 N1   P2  HC91 HC92
CONECT      P2     4 C9   O5P  O6P  O7P
CONECT      O5P    1 P2
CONECT      O6P    2 P2  HO6P
CONECT      O7P    2 P2  HO7P
xxCONECT     HO2P    1 O2P
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO5    1 O5
CONECT      HO6    1 O6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
xxCONECT     HO6P    1 O6P
xxCONECT     HO7P    1 O7P
xxCONECT      HO7    1 O4P
END   
HET    PAI             48
HETNAM     PAI {[(2,2-DIHYDROXY-ETHYL)-(2,3,4,5-TETRAHYDROXY-6-PHOSPHO
HETNAM   2 PAI NOOXY-HEXYL)-AMINO]-METHYL}-PHOSPHONIC ACID
FORMUL      PAI    C9 H23 N1 O13 P2

RESIDUE   PAJ     56
CONECT      P      4 O1P  O2P  O5'  O12
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O11    1 C11
CONECT      C11    3 O11  O12  C12
CONECT      O12    2 P    C11
CONECT      C12    4 C11  O13  C13  H12
CONECT      O13    2 C12  H13
CONECT      C13    4 C12  C14  C15  C16
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    4 C13  O14 H161 H162
CONECT      O14    2 C16  H14
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H14    1 O14
END   
HET    PAJ             56
HETNAM     PAJ PANTOYL ADENYLATE
FORMUL      PAJ    C16 H24 N5 O10 P1

RESIDUE   PAK     32
CONECT      N      3 C    C7   H1
CONECT      C      3 N    O    C1
CONECT      O      1 C
CONECT      C1     4 C    C2   H6   H7
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C16
CONECT      C4     3 C3   N1   C12
CONECT      N1     3 C4   C5   H2
CONECT      C5     3 C2   N1   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 N    C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C13  H3
CONECT      C13    3 C12  C14  H4
CONECT      C14    3 C13  C15  C16
CONECT      C15    2 C14  N2
CONECT      N2     1 C15
CONECT      C16    3 C3   C14  H5
CONECT      H1     1 N
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H2     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H3     1 C12
CONECT      H4     1 C13
CONECT      H5     1 C16
END   
HET    PAK             32
HETNAM     PAK 9-CYANO PAULLONE
FORMUL      PAK    C17 H11 N3 O1

RESIDUE   PAL     26
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     3 C1P  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   HN2
CONECT      C2     4 N2   C4   C3   H2
CONECT      C4     3 C2   O2   O3
CONECT      O2     1 C4
CONECT      O3     2 C4   HO3
CONECT      C3     4 C2   C5   H31  H32
CONECT      C5     3 C3   O4   O5
CONECT      O4     1 C5
CONECT      O5     2 C5   HO5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
END   
HET    PAL             26
HETNAM     PAL N-(PHOSPHONACETYL)-L-ASPARTIC ACID
FORMUL      PAL    C6 H10 N1 O8 P1

RESIDUE   PAM     48
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PAM             48
HETNAM     PAM PALMITOLEIC ACID
FORMUL      PAM    C16 H30 O2

RESIDUE   PAN     28
CONECT      C2     4 C3   O2   C1   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON1  HN
CONECT      ON1    2 N    HO1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HO1    1 ON1
END   
HET    PAN             28
HETNAM     PAN 5-PHOSPHO-D-ARABINOHYDROXAMIC ACID
FORMUL      PAN    C5 H12 N1 O9 P1

RESIDUE   PAO     31
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   C1   HNE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 NE   O1   C1P
CONECT      O1     1 C1
CONECT      C1P    4 C1   P    HP1  HP2
CONECT      P      4 C1P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT      HXT    1 OXT
CONECT      HP1    1 C1P
CONECT      HP2    1 C1P
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAO             31
HETNAM     PAO N-(PHOSPHONOACETYL)-L-ORNITHINE
FORMUL      PAO    C7 H15 N2 O6 P1

RESIDUE   PAP     47
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      P      4 O3'  O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    PAP             47
HETNAM     PAP 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
FORMUL      PAP    C10 H16 N5 O13 P3

RESIDUE   PAQ     38
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    3 CG   O2   CE1
CONECT      O2     1 CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      N1     3 CE2  N2   HN1
CONECT      N2     3 N1   C1   HN2
CONECT      C1     3 N2   C2   N3
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N3   H5
CONECT      N3     2 C1   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HXT    1 OXT
END   
HET    PAQ             38
HETNAM     PAQ 2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDINE)PHENYLALANINE
FORMUL      PAQ    C14 H16 N4 O4

RESIDUE   PAR     87
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN22
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 H121 H122
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32 H321 H322
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52  C13
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62 HO62
CONECT      C13    4 O52  C23  O43  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33  C14
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C13  C43
CONECT      C53    4 C43  O53 H531 H532
CONECT      O53    2 C53 HO53
CONECT      C14    4 O33  C24  O54  H14
CONECT      C24    4 C14  N24  C34  H24
CONECT      N24    3 C24 H241 H242
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  O44  C54  H44
CONECT      O44    2 C44 HO44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  N64 H641 H642
CONECT      N64    3 C64 HN61 HN62
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT      H43    1 C43
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     HO53    1 O53
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HN61    1 N64
CONECT     HN62    1 N64
END   
HET    PAR             87
HETSYN     PAR PAROMOMYCIN I, AMMINOSIDIN, CATENULIN, CRESTOMYCIN, MON
HETSYN   2 PAR OMYCIN A, NEOMYCIN E
HETNAM     PAR PAROMOMYCIN
FORMUL      PAR    C23 H45 N5 O14

RESIDUE   PAS     21
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  O4
CONECT      OD1    1 CG
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 CG   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HXT    1 OXT
END   
HET    PAS             21
HETSYN     PAS PHOSPHORYLATED ASPARTATE
HETNAM     PAS 2-AMINO-4-OXO-4-PHOSPHONOOXY-BUTYRIC ACID
FORMUL      PAS    C4 H8 N1 O7 P1

RESIDUE   PAT     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      P      4 CA   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PAT             32
HETNAM     PAT ALPHA-PHOSPHONO-TRYPTOPHAN
FORMUL      PAT    C11 H13 N2 O5 P1

RESIDUE   PAU     32
CONECT      O2     2 C2   HO
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 O2   C1   H21  H22
CONECT      C3     4 C1   H31  H32  H33
CONECT      C4     4 C1   H41  H42  H43
CONECT      C5     4 C1   O5'  C6   H5
CONECT      O5'    2 C5   H5'
CONECT      C6     3 C5   O6'  N
CONECT      O6'    1 C6
CONECT      N      3 C6   C8   H
CONECT      C8     4 N    C9   H81  H82
CONECT      C9     4 C8   C    H91  H92
CONECT      C      3 C9   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      HO     1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H5'    1 O5'
CONECT      H      1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    PAU             32
HETSYN     PAU N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANIN
HETSYN   2 PAU E
HETNAM     PAU PANTOTHENOIC ACID
FORMUL      PAU    C9 H17 N1 O5

RESIDUE   PAV     20
CONECT      O3     2 C4   HO3
CONECT      C4     4 O3   C11  O5   C8
CONECT      C11    4 C4  H111 H112 H113
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O12  C8   H7
CONECT      O12    2 C7   H12
CONECT      C8     4 C4   C7   O1   O13
CONECT      O1     2 C8   HO1
CONECT      O13    2 C8   H13
CONECT      HO3    1 O3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H12    1 O12
CONECT      HO1    1 O1
CONECT      H13    1 O13
END   
HET    PAV             20
HETNAM     PAV (2R,4S)-2-METHYL-2,3,3,4-TETRAHYDROXYTETRAHYDROFURAN
FORMUL      PAV    C5 H10 O5

RESIDUE   PAW     36
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C5     4 C6   N4   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N4     3 C3   C5   HN4
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN4    1 N4
CONECT      HN7    1 N7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    PAW             36
HETSYN     PAW N1-{2-[2-(2-AMINO-ETHYLAMINO)-ETHYLAMINO]-ETHYL}-ETHANE
HETSYN   2 PAW -1,2-DIAMINE
HETNAM     PAW N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHYL)AMINO]ETHYL}ETHAN
HETNAM   2 PAW E-1,2-DIAMINE
FORMUL      PAW    C8 H23 N5

RESIDUE   PAX     78
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O1B  O2B  O3A  O3
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3A    2 PA   PB
CONECT      PG     4 O1G  O2G  O3G  O3'
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   HO1
CONECT      O3G    1 PG
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 PG   C3'
CONECT      O5     2 C5   PD
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   C2   N1T  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 PB   C3
CONECT      PD     4 O5   O1D  O2D  O3D
CONECT      O1D    2 PD   HO2
CONECT      O2D    2 PD   H2D
CONECT      O3D    1 PD
CONECT      N1T    3 C1   C6T  C2T
CONECT      C6T    3 N1T  C5T  H6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    3 C6T  C4T  CM5
CONECT      CM5    4 C5T HM51 HM52 HM53
xxCONECT      H1G    1 O1G
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H2     1 O2'
CONECT      H3'    1 C3'
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
xxCONECT      H2D    1 O2D
CONECT      H6T    1 C6T
CONECT      H3T    1 N3T
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
xxCONECT      HO1    1 O2G
xxCONECT      HO2    1 O1D
END   
HET    PAX             78
HETNAM     PAX 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-
HETNAM   2 PAX PHOSPHATE
FORMUL      PAX    C20 H27 N7 O20 P4 2-

RESIDUE   PAY     38
CONECT      O42    2 C4   H42
CONECT      O41    1 C4
CONECT      C4     3 O42  O41  C41
CONECT      C41    4 C4   C32 H411 H412
CONECT      C32    4 C41  C31 H321 H322
CONECT      C31    4 C32  C3   C22  H31
CONECT      C3     3 C31  O31  O32
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      C22    4 C31  C21 H221 H222
CONECT      C21    4 C22  C2   C12  H21
CONECT      C2     3 C21  O21  O22
CONECT      O21    1 C2
CONECT      O22    2 C2   H22
CONECT      C12    4 C21  C11 H121 H122
CONECT      C11    4 C12  C10  C1   H11
CONECT      C10    4 C11 H101 H102 H103
CONECT      C1     3 C11  O12  O11
CONECT      O12    2 C1   H12
CONECT      O11    1 C1
CONECT      H42    1 O42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 O32
CONECT      H21    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H22    1 O22
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 O12
END   
HET    PAY             38
HETSYN     PAY (3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
HETNAM     PAY OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
FORMUL      PAY    C12 H18 O8

RESIDUE   PAZ     37
CONECT      O8     2 P1   HO8
CONECT      P1     4 O8   O6   O7   O2
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O2     2 P1   C2
CONECT      C2     4 O2   C1   H2   H2A
CONECT      C1     4 C2   C4   C3   C5
CONECT      C4     4 C1   H4   H4A  H4B
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      C5     4 C1   O5'  C6   H5
CONECT      O5'    2 C5  HO5'
CONECT      C6     3 C5   O6'  N
CONECT      O6'    1 C6
CONECT      N      3 C6   C8   HN
CONECT      C8     4 N    C9   H8   H8A
CONECT      C9     4 C8   C    H9   H9A
CONECT      C      3 C9   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
xxCONECT      HO8    1 O8
xxCONECT      HO7    1 O7
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H5     1 C5
CONECT     HO5'    1 O5'
CONECT      HN     1 N
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HOXT    1 OXT
END   
HET    PAZ             37
HETNAM     PAZ N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl
HETNAM   2 PAZ ]-beta-alanine
FORMUL      PAZ    C9 H18 N1 O8 P1

RESIDUE    PB      1
END   
HET    PB               1
HETNAM     PB  LEAD (II) ION
FORMUL      PB     Pb1 2+

RESIDUE   PB0     97
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C3   C9   H5
CONECT      C6     3 C10  C11  H6
CONECT      C7     3 C10  C12  H7
CONECT      C8     3 C11  C12  H8
CONECT      C9     3 C4   C5   C27
CONECT      C10    3 C6   C7   C28
CONECT      C11    3 C6   C8   F46
CONECT      C12    3 C7   C8   F47
CONECT      C13    3 C22  N38  O41
CONECT      C14    3 C23  N39  O42
CONECT      C15    3 C33  N40  O43
CONECT      C16    4 C18  C22  H16 H16A
CONECT      C17    4 C20  C21  H17 H17A
CONECT      C18    4 C16  N38  H18 H18A
CONECT      C19    4 C20  N37  H19 H19A
CONECT      C20    4 C17  C19  O45  H20
CONECT      C21    4 C17  C34  N37  H21
CONECT      C22    4 C13  C16  C29  N39
CONECT      C23    4 C14  H23 H23A H23B
CONECT      C24    4 C30  H24 H24A H24B
CONECT      C25    4 C35  H25 H25A H25B
CONECT      C26    4 C35  H26 H26A H26B
CONECT      C27    4 C9   C31  H27 H27A
CONECT      C28    4 C10  C36  H28 H28A
CONECT      C29    4 C22  C35  H29 H29A
CONECT      C30    4 C24  C32  H30 H30A
CONECT      C31    4 C27  C33  H31 H31A
CONECT      C32    4 C30  O45  H32 H32A
CONECT      C33    4 C15  C31  N38  H33
CONECT      C34    4 C21  C36  O44  H34
CONECT      C35    4 C25  C26  C29  H35
CONECT      C36    4 C28  C34  N40  H36
CONECT      N37    3 C19  C21 HN37
CONECT      N38    3 C13  C18  C33
CONECT      N39    3 C14  C22 HN39
CONECT      N40    3 C15  C36 HN40
CONECT      O41    1 C13
CONECT      O42    1 C14
CONECT      O43    1 C15
CONECT      O44    2 C34 HO44
CONECT      O45    2 C20  C32
CONECT      F46    1 C11
CONECT      F47    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     HN37    1 N37
CONECT     HN39    1 N39
CONECT     HN40    1 N40
CONECT     HO44    1 O44
END   
HET    PB0             97
HETNAM     PB0 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy
HETNAM   2 PB0 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr
HETNAM   3 PB0 oxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-
HETNAM   4 PB0 phenylbutanamide
FORMUL      PB0    C36 H50 F2 N4 O5

RESIDUE   PB1     36
CONECT      O3     2 C8   HO3
CONECT      C8     3 O3   O4   C7
CONECT      O4     1 C8
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C3   H61  H62
CONECT      C3     4 C6   C2   C4   H3
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     4 C3   C9   C5   H4
CONECT      C9     4 C4   C10  H91  H92
CONECT      C10    3 C9   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      C5     4 C4   C11  H51  H52
CONECT      C11    4 C5   N12 H111 H112
CONECT      N12    3 C11 H121 H122
CONECT      HO3    1 O3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    PB1             36
HETNAM     PB1 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID
FORMUL      PB1    C10 H20 N2 O4

RESIDUE   PB2     32
CONECT      CDB    3 CDC  CDA  HDB
CONECT      CDC    3 CDB  CDD  HDC
CONECT      CDD    3 CDC  CDE  HDD
CONECT      CDE    3 CDD  CDF  HDE
CONECT      CDF    3 CDE  CDA  HDF
CONECT      CDA    3 CDB  CDF  CCD
CONECT      CCD    3 CDA  CCE  CCC
CONECT      CCE    3 CCD  CCF  HCE
CONECT      CCF    3 CCE  CCA  HCF
CONECT      CCC    3 CCD  CCB  HCC
CONECT      CCB    3 CCC  CCA  HCB
CONECT      CCA    3 CCF  CCB  CAA
CONECT      CAA    4 CCA  NAB  HAA HAAA
CONECT      NAB    3 CAA  CAF  CAC
CONECT      CAF    3 NAB  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAB  NAD  HAC
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT      HDD    1 CDD
CONECT      HDE    1 CDE
CONECT      HDF    1 CDF
CONECT      HCE    1 CCE
CONECT      HCF    1 CCF
CONECT      HCC    1 CCC
CONECT      HCB    1 CCB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
END   
HET    PB2             32
HETNAM     PB2 1-(biphenyl-4-ylmethyl)-1H-imidazole
FORMUL      PB2    C16 H14 N2

RESIDUE   PB3     50
CONECT      C1     3 C2   N6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N4
CONECT      N6     2 C1   C5
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C4   H81  H82  H83
CONECT      C9     3 C3   N10  O42
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C30  C34
CONECT      C15    3 C1   N16  O41
CONECT      C21    3 C18  C4   H21
CONECT      C24    3 C23  C25  H24
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C6   H32
CONECT      C34    3 C12  C6   H34
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   N4   H5
CONECT      N10    3 C9   C11  H10
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C21  C17  C25
CONECT      C4     3 C8   C21  C23
CONECT      C23    3 C24  C4   H23
CONECT      C25    3 C24  C18  H25
CONECT      C6     3 C7   C32  C34
CONECT      O41    1 C15
CONECT      O42    1 C9
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    PB3             50
HETSYN     PB3 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAM
HETSYN   2 PB3 IDE)
HETNAM     PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE
FORMUL      PB3    C22 H22 N4 O2

RESIDUE   PB4     50
CONECT      C1     3 C2   C12  N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N1
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     3 C3   N3   O2
CONECT      C10    4 C11  N3  H101 H102
CONECT      C11    3 C10  C19  C22
CONECT      C12    3 C1   N4   O1
CONECT      C13    4 C14  N4  H131 H132
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C6   H15
CONECT      C16    3 C6   C17  F2
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C4   F1
CONECT      C22    3 C11  C4   H22
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   N2   H5
CONECT      N2     2 C1   C5
CONECT      N3     3 C9   C10  HN3
CONECT      N4     3 C12  C13  HN4
CONECT      C6     3 C8   C15  C16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C4     3 C7   C21  C22
CONECT      O1     1 C12
CONECT      O2     1 C9
CONECT      F1     1 C21
CONECT      F2     1 C16
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    PB4             50
HETSYN     PB4 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL
HETSYN   2 PB4 -BENZYLAMIDE)
HETNAM     PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBO
HETNAM   2 PB4 XAMIDE
FORMUL      PB4    C22 H20 F2 N4 O2

RESIDUE   PB5     42
CONECT      C1     3 C2   N6   C15
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C9   N4
CONECT      N6     2 C1   C5
CONECT      C9     3 C3   N10  O42
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    3 C11  C30  C34
CONECT      C15    3 C1   N16  O41
CONECT      C21    3 C18  N22  H21
CONECT      C24    3 C23  C25  H24
CONECT      C30    3 C12  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N33  H32
CONECT      C34    3 C12  N33  H34
CONECT      N4     2 C3   C5
CONECT      C5     3 N6   N4   H5
CONECT      N10    3 C9   C11  H10
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C21  C17  C25
CONECT      N22    2 C21  C23
CONECT      C23    3 C24  N22  H23
CONECT      C25    3 C24  C18  H25
CONECT      N33    2 C32  C34
CONECT      O41    1 C15
CONECT      O42    1 C9
CONECT      H2     1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      H10    1 N10
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    PB5             42
HETSYN     PB5 PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETH
HETSYN   2 PB5 YL)-AMIDE]
HETNAM     PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMID
HETNAM   2 PB5 E
FORMUL      PB5    C18 H16 N6 O2

RESIDUE   PB6     38
CONECT      C7     4 C8   N12  H7   H7A
CONECT      C8     4 C7   P9   P14  H8
CONECT      P9     4 C8   O10  O11  O12
CONECT      O10    2 P9  H151
CONECT      O11    1 P9
CONECT      N12    3 C7   C13  C17
CONECT      O12    2 P9   H16
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      P14    4 C8   O15  O16  O17
CONECT      C15    3 C14  C16  H15
CONECT      O15    2 P14 H171
CONECT      C16    3 C15  C17  C18
CONECT      O16    2 P14 H181
CONECT      C17    3 N12  C16  H17
CONECT      O17    1 P14
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
xxCONECT     H151    1 O10
xxCONECT      H16    1 O12
xxCONECT     H171    1 O15
xxCONECT     H181    1 O16
END   
HET    PB6             38
HETNAM     PB6 3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridini
HETNAM   2 PB6 um
FORMUL      PB6    C11 H18 N1 O6 P2 1+

RESIDUE   PB7     97
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C8   H3
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C2   C11  H6
CONECT      C7     3 C12  C13  H7
CONECT      C8     3 C3   C15  H8
CONECT      C9     3 C4   C15  H9
CONECT      C10    3 C5   C16  H10
CONECT      C11    3 C6   C16  H11
CONECT      C12    3 C7   C17  H12
CONECT      C13    3 C7   C18  H13
CONECT      C14    3 C17  C18  H14
CONECT      C15    3 C8   C9   C29
CONECT      C16    3 C10  C11  C30
CONECT      C17    3 C12  C14  C31
CONECT      C18    3 C13  C14  O47
CONECT      C19    3 C24  N39  O43
CONECT      C20    3 C25  N40  O44
CONECT      C21    3 C35  N41  O45
CONECT      C22    4 C23  C24  H22 H22A
CONECT      C23    4 C22  N39  H23 H23A
CONECT      C24    4 C19  C22  C36  N40
CONECT      C25    4 C20  H25 H25A H25B
CONECT      C26    4 C32  H26 H26A H26B
CONECT      C27    4 C36  H27 H27A H27B
CONECT      C28    4 O47  H28 H28A H28B
CONECT      C29    4 C15  C33  H29 H29A
CONECT      C30    4 C16  C37  H30 H30A
CONECT      C31    4 C17  N42  H31 H31A
CONECT      C32    4 C26  C36  H32 H32A
CONECT      C33    4 C29  C35  H33 H33A
CONECT      C34    4 C38  N42  H34 H34A
CONECT      C35    4 C21  C33  N39  H35
CONECT      C36    4 C24  C27  C32  H36
CONECT      C37    4 C30  C38  N41  H37
CONECT      C38    4 C34  C37  O46  H38
CONECT      N39    3 C19  C23  C35
CONECT      N40    3 C20  C24 HN40
CONECT      N41    3 C21  C37 HN41
CONECT      N42    3 C31  C34 HN42
CONECT      O43    1 C19
CONECT      O44    1 C20
CONECT      O45    1 C21
CONECT      O46    2 C38 HO46
CONECT      O47    2 C18  C28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN40    1 N40
CONECT     HN41    1 N41
CONECT     HN42    1 N42
CONECT     HO46    1 O46
END   
HET    PB7             97
HETNAM     PB7 (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxop
HETNAM   2 PB7 yrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzy
HETNAM   3 PB7 l)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
FORMUL      PB7    C38 H50 N4 O5

RESIDUE   PB8     94
CONECT      C1     3 C4   C5   H1
CONECT      C2     3 C3   C6   H2
CONECT      C3     3 C2   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C1   C9   H5
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C14  H7
CONECT      C8     3 C4   C15  H8
CONECT      C9     3 C5   C15  H9
CONECT      C10    3 C16  C17  H10
CONECT      C11    3 C16  C18  H11
CONECT      C12    3 C17  C18  H12
CONECT      C13    3 C6   C14  C22
CONECT      C14    3 C7   C13  C23
CONECT      C15    3 C8   C9   C31
CONECT      C16    3 C10  C11  C32
CONECT      C17    3 C10  C12  F47
CONECT      C18    3 C11  C12  F48
CONECT      C19    3 C27  N40  O43
CONECT      C20    3 C28  N41  O44
CONECT      C21    3 C35  N42  O45
CONECT      C22    4 C13  C26  H22 H22A
CONECT      C23    4 C14  N39  H23 H23A
CONECT      C24    4 C25  C27  H24 H24A
CONECT      C25    4 C24  N40  H25 H25A
CONECT      C26    4 C22  C36  N39  H26
CONECT      C27    4 C19  C24  C33  N41
CONECT      C28    4 C20  H28 H28A H28B
CONECT      C29    4 C37  H29 H29A H29B
CONECT      C30    4 C37  H30 H30A H30B
CONECT      C31    4 C15  C34  H31 H31A
CONECT      C32    4 C16  C38  H32 H32A
CONECT      C33    4 C27  C37  H33 H33A
CONECT      C34    4 C31  C35  H34 H34A
CONECT      C35    4 C21  C34  N40  H35
CONECT      C36    4 C26  C38  O46  H36
CONECT      C37    4 C29  C30  C33  H37
CONECT      C38    4 C32  C36  N42  H38
CONECT      N39    3 C23  C26 HN39
CONECT      N40    3 C19  C25  C35
CONECT      N41    3 C20  C27 HN41
CONECT      N42    3 C21  C38 HN42
CONECT      O43    1 C19
CONECT      O44    1 C20
CONECT      O45    1 C21
CONECT      O46    2 C36 HO46
CONECT      F47    1 C17
CONECT      F48    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HN39    1 N39
CONECT     HN41    1 N41
CONECT     HN42    1 N42
CONECT     HO46    1 O46
END   
HET    PB8             94
HETNAM     PB8 (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopy
HETNAM   2 PB8 rrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydr
HETNAM   3 PB8 oxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2
HETNAM   4 PB8 -yl}-4-phenylbutanamide
FORMUL      PB8    C38 H46 F2 N4 O4

RESIDUE   PB9     73
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C18
CONECT      N10    3 C3   C11  C60
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13  N20  H12
CONECT      C13    4 C4   C12 H131 H132
CONECT      C18    2 C6   N19
CONECT      N19    1 C18
CONECT      N20    3 C12  S22  C35
CONECT      S22    4 N20  C23  O24  O25
CONECT      C23    3 S22  N26  C30
CONECT      O24    1 S22
CONECT      O25    1 S22
CONECT      N26    2 C23  C27
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C23  C29  H30
CONECT      C35    4 N20  C36 H351 H352
CONECT      C36    4 C35  C39  C43  H36
CONECT      C39    4 C36  C40 H391 H392
CONECT      C40    4 C39  N41 H401 H402
CONECT      N41    3 C40  C42  C53
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C36  C42 H431 H432
CONECT      C53    3 N41  O54  O55
CONECT      O54    2 C53  C56
CONECT      O55    1 C53
CONECT      C56    4 O54 H561 H562 H563
CONECT      C60    4 N10  C61 H601 H602
CONECT      C61    3 C60  C64  N67
CONECT      C64    3 C61  N65  H64
CONECT      N65    2 C64  C66
CONECT      C66    3 N65  N67  H66
CONECT      N67    3 C61  C66  C68
CONECT      C68    4 N67 H681 H682 H683
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H64    1 C64
CONECT      H66    1 C66
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
END   
HET    PB9             73
HETNAM     PB9 methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)
HETNAM   2 PB9 methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsu
HETNAM   3 PB9 lfonyl)amino]methyl}piperidine-1-carboxylate
FORMUL      PB9    C28 H33 N7 O4 S1

RESIDUE   PBA     22
CONECT      B      3 O1   O2   CA
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      CA     4 B    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PBA             22
HETNAM     PBA PHENYLETHANE BORONIC ACID
FORMUL      PBA    C8 H11 B1 O2

RESIDUE   PBB     27
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C7
CONECT      BR     1 C4
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 BR   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 SG   C1   H71  H72
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
END   
HET    PBB             27
HETNAM     PBB S-(4-BROMOBENZYL)CYSTEINE
FORMUL      PBB    C10 H12 Br1 N1 O2 S1

RESIDUE   PBC     16
CONECT      B      3 O1   O2   CA
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      CG1    3 CD1  CB1  HG1
CONECT      CD1    3 CG1  CG2  HD1
CONECT      CG2    3 CD1  CB2  HG2
CONECT      CB2    3 CG2  CA   HB2
CONECT      CA     3 B    CB2  CB1
CONECT      CB1    3 CG1  CA   HB1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT      HG2    1 CG2
CONECT      HB2    1 CB2
CONECT      HB1    1 CB1
END   
HET    PBC             16
HETNAM     PBC PHENYL BORONIC ACID
FORMUL      PBC    C6 H7 B1 O2

RESIDUE   PBD     42
CONECT      CAA    4 OAP  HAA HAAA HAAB
CONECT      CAB    4 OAQ  HAB HABA HABB
CONECT      SAC    1 CAR
CONECT      CAD    3 CAG  NAM  HAD
CONECT      CAE    3 CAF  CAS  HAE
CONECT      CAF    3 CAE  CAT  HAF
CONECT      CAG    3 CAD  NAV  HAG
CONECT      CAH    3 NAM  NAV  HAH
CONECT      CAI    3 CAS  CAU  HAI
CONECT      CAJ    4 CAK  CAL  HAJ HAJA
CONECT      CAK    4 CAJ  NAN  HAK HAKA
CONECT      CAL    4 CAJ  NAV  HAL HALA
CONECT      NAM    2 CAD  CAH
CONECT      NAN    3 CAK  CAR HNAN
CONECT      NAO    3 CAR  CAS HNAO
CONECT      OAP    2 CAA  CAT
CONECT      OAQ    2 CAB  CAU
CONECT      CAR    3 SAC  NAN  NAO
CONECT      CAS    3 CAE  CAI  NAO
CONECT      CAT    3 CAF  OAP  CAU
CONECT      CAU    3 CAI  OAQ  CAT
CONECT      NAV    3 CAG  CAH  CAL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
END   
HET    PBD             42
HETNAM     PBD 1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]t
HETNAM   2 PBD hiourea
FORMUL      PBD    C15 H20 N4 O2 S1

RESIDUE   PBE     24
CONECT      N      4 CD   CA   CE   CF
CONECT      CD     4 N    CG   HD1  HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CE     4 N    HE1  HE2  HE3
CONECT      CF     4 N    HF1  HF2  HF3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HXT    1 OXT
END   
HET    PBE             24
HETSYN     PBE PROLINE BETAINE
HETNAM     PBE 1,1-DIMETHYL-PROLINIUM
FORMUL      PBE    C7 H14 N1 O2 1+

RESIDUE   PBF     35
CONECT      N      3 CA   H    H2
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HCA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CN1
CONECT      CN1    3 CZ   ON2  CT
CONECT      ON2    1 CN1
CONECT      CT     3 CN1  CI1  CI2
CONECT      CI1    3 CT   CK1  HI1
CONECT      CI2    3 CT   CK2  HI2
CONECT      CK1    3 CI1  CL   HK1
CONECT      CK2    3 CI2  CL   HK2
CONECT      CL     3 CK1  CK2  HCL
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT      HK1    1 CK1
CONECT      HK2    1 CK2
CONECT      HCL    1 CL
CONECT      HXT    1 OXT
END   
HET    PBF             35
HETNAM     PBF PARA-(BENZOYL)-PHENYLALANINE
FORMUL      PBF    C16 H15 N1 O3

RESIDUE   PBG     30
CONECT      CHA    4 C1A  N1  HHA2 HHA1
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  C5A
CONECT      C3A    3 C2A  C4A  C7A
CONECT      C4A    3 C3A  NA  H4A1
CONECT      NA     3 C1A  C4A  HA
CONECT      C5A    4 C2A  C6A H5A2 H5A1
CONECT      C6A    3 C5A  O1A  O2A
CONECT      O1A    1 C6A
CONECT      O2A    2 C6A H2AO
CONECT      C7A    4 C3A  C8A H7A2 H7A1
CONECT      C8A    4 C7A  C9A H8A2 H8A1
CONECT      C9A    3 C8A  O3A  O4A
CONECT      O3A    1 C9A
CONECT      O4A    2 C9A H4AO
CONECT      N1     3 CHA  H12  H11
CONECT     HHA2    1 CHA
CONECT     HHA1    1 CHA
CONECT     H4A1    1 C4A
CONECT      HA     1 NA
CONECT     H5A2    1 C5A
CONECT     H5A1    1 C5A
CONECT     H2AO    1 O2A
CONECT     H7A2    1 C7A
CONECT     H7A1    1 C7A
CONECT     H8A2    1 C8A
CONECT     H8A1    1 C8A
CONECT     H4AO    1 O4A
CONECT      H12    1 N1
CONECT      H11    1 N1
END   
HET    PBG             30
HETSYN     PBG 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; POR
HETSYN   2 PBG PHOBILINOGEN; 5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRR
HETSYN   3 PBG OLE-3-PROPANOIC ACID
HETNAM     PBG 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PRO
HETNAM   2 PBG PANOIC ACID
FORMUL      PBG    C10 H14 N2 O4

RESIDUE   PBH     84
CONECT      C1     4 C1A  C2D  H1   H1A
CONECT      O2     2 C7   C12
CONECT      C3     4 N4   C2D  H3   H3A
CONECT      N4     3 C3   C1A  C5D
CONECT      O4     2 C15  C17
CONECT      N5     3 C28  C30  C31
CONECT      O5     1 C5D
CONECT      N6     3 C32  C33  C34
CONECT      C7     3 O2   C6D  C8D
CONECT      C9     3 C8D  C9A  H9
CONECT      N10    3 C11  C9A HN10
CONECT      C11    4 N10  C1A  H11 H11A
CONECT      C12    4 O2   H12 H12A H12B
CONECT      C13    4 O13  C14  H13 H13A
CONECT      O13    2 C13  C8D
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 O4   C14  H15 H15A
CONECT      C17    3 O4   C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C1A    4 C1   N4   C11 H1AA
CONECT      C20    3 C18  C22  H20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C20  C21  C23
CONECT      C23    3 C22  N30  N40
CONECT      C24    3 C25  C26  N40
CONECT      C25    3 C24  C27  N30
CONECT      C26    3 C24  C28  H26
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 N5   C26  C29
CONECT      C29    3 C27  C28  H29
CONECT      C2D    4 C1   C3   H2D H2DA
CONECT      C30    4 N5   C32  H30 H30A
CONECT      N30    2 C23  C25
CONECT      C31    4 N5   C33  H31 H31A
CONECT      C32    4 N6   C30  H32 H32A
CONECT      C33    4 N6   C31  H33 H33A
CONECT      C34    4 N6   H34 H34A H34B
CONECT      N40    3 C23  C24 HN40
CONECT      C5A    3 C5D  C6D  C9A
CONECT      C5D    3 N4   O5   C5A
CONECT      C6D    3 C7   C5A  H6D
CONECT      C8D    3 C7   C9   O13
CONECT      C9A    3 C9   N10  C5A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H1AA    1 C1A
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT     HN40    1 N40
CONECT      H6D    1 C6D
END   
HET    PBH             84
HETNAM     PBH (11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H
HETNAM   2 PBH -benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hex
HETNAM   3 PBH ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
FORMUL      PBH    C34 H40 N6 O4

RESIDUE   PBI     34
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1  HA11 HA12
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   HC3
CONECT      O3     1 C3
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     1 CZ
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      HA2    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HC3    1 C3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PBI             34
HETNAM     PBI [2-AMINOMETHYL-5-OXO-4-(4-OXO-CYCLOHEXA-2,5-DIENYLMETHY
HETNAM   2 PBI L)-4,5-DIHYDRO-IMIDAZOL-1-YL] -ACETALDEHYDE
FORMUL      PBI    C13 H15 N3 O3

RESIDUE   PBK     72
CONECT      P      4 O2   O3   O4   O5
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C17  C18  C20
CONECT      O1     1 C12
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     2 C18  C19
CONECT      O2     2 P    C12
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     2 C20  C21
CONECT      O3     2 P    H36
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C21  C22
CONECT      O4     1 P
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C22  HN5 HN5A
CONECT      O5     2 P    C13
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 C14  C17
CONECT      C7     4 C6   C8   H7   H7A
CONECT      O7     2 C16  HO7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      O8     2 C15  HO8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 O1   O2   C11
CONECT      C13    4 O5   C14  H13 H13A
CONECT      C14    4 O6   C13  C15  H14
CONECT      C15    4 O8   C14  C16  H15
CONECT      C16    4 O7   C15  C17  H16
CONECT      C17    4 N1   O6   C16  H17
CONECT      C18    3 N1   N2   H18
CONECT      C19    3 N2   C20  C22
CONECT      C20    3 N1   N3   C19
CONECT      C21    3 N3   N4   H21
CONECT      C22    3 N4   N5   C19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
xxCONECT      H36    1 O3
END   
HET    PBK             72
HETNAM     PBK 5'-O-[(R)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
FORMUL      PBK    C22 H36 N5 O8 P1

RESIDUE   PBL     21
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   O2   C3   O2'
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   O4'
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      O2'    2 C2  HO2'
CONECT      O4'    2 C4  HO4'
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT     HO2'    1 O2'
CONECT     HO4'    1 O4'
END   
HET    PBL             21
HETNAM     PBL pentane-2,2,4,4-tetrol
FORMUL      PBL    C5 H12 O4

RESIDUE   PBM     13
CONECT      PB     3 C1   C2   C3
CONECT      C1     4 PB   H11  H12  H13
CONECT      C2     4 PB   H21  H22  H23
CONECT      C3     4 PB   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PBM             13
HETNAM     PBM TRIMETHYL LEAD ION
FORMUL      PBM    C3 H9 Pb1 1+

RESIDUE   PBN     26
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C1'  H41  H42
CONECT      C1'    3 C4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      3 C1   HN1  HN2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    PBN             26
HETNAM     PBN 4-PHENYLBUTYLAMINE
FORMUL      PBN    C10 H15 N1

RESIDUE   PBO     22
CONECT      C10    4 C11 H103 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  O13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N1'  H17
CONECT      N1'    2 C17  C18
CONECT      C18    3 C14  N1'  H18
CONECT      O13    1 C13
CONECT     H103    1 C10
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    PBO             22
HETNAM     PBO 1-PYRIDIN-3-YLBUTAN-1-ONE
FORMUL      PBO    C9 H11 N1 O1

RESIDUE   PBP     17
CONECT      CH     4 CR   HH1  HH2  HH3
CONECT      CG     3 CD1  CD2  CR
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  BR
CONECT      BR     1 CZ
CONECT      CR     3 CH   CG   O
CONECT      O      1 CR
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    PBP             17
HETNAM     PBP 1-(4-BROMO-PHENYL)-ETHANONE
FORMUL      PBP    C8 H7 Br1 O1

RESIDUE   PBQ     21
CONECT      CH     3 CR   C3  BR14
CONECT      CG     3 CD1  CD2  CR
CONECT      CD1    3 CG   C9   N11
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  C3  BR13
CONECT      CR     3 CH   CG   O
CONECT      O      2 CR   H
CONECT      C3     3 CH   CE2  H3
CONECT      C7     3 C8   N11 BR19
CONECT      C8     3 C7   C9  BR18
CONECT      C9     3 CD1  C8  BR17
CONECT      N11    3 CD1  C7   H11
CONECT     BR13    1 CE2
CONECT     BR14    1 CH
CONECT     BR17    1 C9
CONECT     BR18    1 C8
CONECT     BR19    1 C7
CONECT      H3     1 C3
CONECT      HD2    1 CD2
CONECT      H11    1 N11
CONECT      H      1 O
END   
HET    PBQ             21
HETNAM     PBQ PENTABROMOPSEUDILIN
FORMUL      PBQ    C10 H4 Br5 N1 O1

RESIDUE   PBR     13
CONECT      BR1    1 C1
CONECT      BR2    1 C2
CONECT      BR3    1 C3
CONECT      BR4    1 C4
CONECT      BR5    1 C5
CONECT      O1     2 C6   H1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 BR2  C1   C3
CONECT      C3     3 BR3  C2   C4
CONECT      C4     3 BR4  C3   C5
CONECT      C5     3 BR5  C4   C6
CONECT      C6     3 O1   C1   C5
CONECT      H1     1 O1
END   
HET    PBR             13
HETNAM     PBR PENTABROMOPHENOL
FORMUL      PBR    C6 H1 Br5 O1

RESIDUE   PBS    105
CONECT      C17    4 C16 H171 H172 H173
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O32  C2   H3
CONECT      O32    2 C3   H32
CONECT      C2     4 C3   O1   C1   H2
CONECT      O1     2 C2   HO1
CONECT      C1     4 C2   N    C    H1
CONECT      N      3 C1   C18  HN
CONECT      C18    3 N    O2   C19
CONECT      O2     1 C18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C      4 C1   OC1  H1A  H2A
CONECT      OC1    2 C    CG1
CONECT      CG1    4 OC1  OG   CG2  HG1
CONECT      OG     2 CG1  CG
CONECT      CG     4 OG   CG5  CG4  HG
CONECT      CG5    4 CG   OG6 HG51 HG52
CONECT      OG6    2 CG5  HG6
CONECT      CG4    4 CG   OG5  CG3  HG4
CONECT      OG5    2 CG4  HG5
CONECT      CG3    4 CG4  OG4  CG2  HG3
CONECT      OG4    2 CG3  H4
CONECT      CG2    4 CG1  CG3  OG3  HG2
CONECT      OG3    2 CG2  H5
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H32    1 O32
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN     1 N
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      HG1    1 CG1
CONECT      HG     1 CG
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT      HG6    1 OG6
CONECT      HG4    1 CG4
CONECT      HG5    1 OG5
CONECT      HG3    1 CG3
CONECT      H4     1 OG4
CONECT      HG2    1 CG2
CONECT      H5     1 OG3
END   
HET    PBS            105
HETNAM     PBS (2S,3S,4R)-N-OCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]
HETNAM   2 PBS -2-AMINO-OCTADECANE-3,4-DIOL
FORMUL      PBS    C32 H63 N1 O9

RESIDUE   PBT     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  C6   H5
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H6C1 H6C2
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    PBT             38
HETNAM     PBT [3-HYDROXY-5-(5-METHYL-2,4-DIOXOTETRAHYDRO-1(2H)-PYRIMI
HETNAM   2 PBT DINYL)TETRAHYDRO-2-FURANYL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      PBT    C10 H17 N2 O8 P1

RESIDUE   PBU     72
CONECT      P1     4 O1   OP1  OP2  OP3
CONECT      P4     4 O4   O41  O42  O43
CONECT      P5     4 O5   O51  O52  O53
CONECT      C3'    4 C2'  OP1 H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C7
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      O1'    2 C1'  C11
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 P1   C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H02
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H03
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 P4   C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 P5   C5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   H06
CONECT      C7     3 O2'  O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   H11  H12  H13
CONECT      C11    3 O1'  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      O41    1 P4
CONECT      O42    2 P4   H42
CONECT      O43    2 P4   H43
CONECT      O51    1 P5
CONECT      O52    2 P5   H52
CONECT      O53    2 P5   H53
CONECT      OP1    2 P1   C3'
CONECT      OP2    1 P1
CONECT      OP3    2 P1   HP3
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H02    1 O2
CONECT      H3     1 C3
CONECT      H03    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H06    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
xxCONECT      H42    1 O42
xxCONECT      H43    1 O43
xxCONECT      H52    1 O52
xxCONECT      H53    1 O53
xxCONECT      HP3    1 OP3
END   
HET    PBU             72
HETNAM     PBU (2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDR
HETNAM   2 PBU OXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}
HETNAM   3 PBU PROPANE-1,2-DIYL DIBUTANOATE
FORMUL      PBU    C17 H33 O19 P3

RESIDUE   PBX     15
CONECT      BR     1 C4
CONECT      C4     3 BR   C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H1
CONECT      C2     3 C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     3 C2   O1   C6
CONECT      O1     2 C1   H3
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      H1     1 O3
CONECT      H2     1 O2
CONECT      H3     1 O1
CONECT      H4     1 C6
CONECT      H5     1 C5
END   
HET    PBX             15
HETNAM     PBX 4-bromobenzene-1,2,3-triol
FORMUL      PBX    C6 H5 Br1 O3

RESIDUE   PBZ     20
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     3 C7  HN31 HN32
CONECT      C7     3 N2   N3   C4
CONECT      C4     3 C7   C3   C5
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   N1
CONECT      N1     3 C1  HN11 HN12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PBZ             20
HETNAM     PBZ P-AMINO BENZAMIDINE
FORMUL      PBZ    C7 H10 N3 1+

RESIDUE    PC     26
CONECT      P1     4 O1   O3   O4   O2
CONECT      O1     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      C5     4 N1   H51  H52  H53
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    PC              26
HETNAM     PC  PHOSPHOCHOLINE
FORMUL      PC     C5 H15 N1 O4 P1 1+

RESIDUE   PC0     42
CONECT      C1     3 N2   C6   N8
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL7    4 C4  HL71 HL72 HL73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     3 N8   S9   N10
CONECT      S9     1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O17
CONECT      C18    3 C13  C17  F18
CONECT      O17    2 C17  CA
CONECT      CA     4 O17  CB   HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      F18    1 C18
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL73    1 CL7
CONECT      HN8    1 N8
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    PC0             42
HETNAM     PC0 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLP
HETNAM   2 PC0 YRIDIN-2-YL)THIOUREA
FORMUL      PC0    C16 H19 F1 N4 O1 S1

RESIDUE   PC1    142
CONECT      O12    1 P
CONECT      P      4 O12  O14  O13  O11
CONECT      O14    1 P
CONECT      O13    2 P    C11
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 C11  N   H121 H122
CONECT      N      4 C12  C13  C14  C15
CONECT      C13    4 N   H131 H132 H133
CONECT      C14    4 N   H141 H142 H143
CONECT      C15    4 N   H151 H152 H153
CONECT      O11    2 P    C1
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   O21  C3   H2
CONECT      O21    2 C2   C21
CONECT      C21    3 O21  O22  C22
CONECT      O22    1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      C31    3 O31  O32  C32
CONECT      O32    1 C31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
END   
HET    PC1            142
HETSYN     PC1 3-SN-PHOSPHATIDYLCHOLINE
HETNAM     PC1 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC1    C44 H88 N1 O8 P1

RESIDUE   PC2    143
CONECT      C1     4 C2   O3P  H12  H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H32  H31
CONECT      C4     4 C5   O4P  H42  H41
CONECT      C5     4 C4   N    H52  H51
CONECT      C6     4 N    H63  H62  H61
CONECT      C7     4 N    H73  H72  H71
CONECT      C8     4 N    H83  H82  H81
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27 H283 H282 H281
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44  C46 H452 H451
CONECT      C46    4 C45  C47 H462 H461
CONECT      C47    4 C46  C48 H472 H471
CONECT      C48    4 C47 H483 H482 H481
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H12    1 C1
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H63    1 C6
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H73    1 C7
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H283    1 C28
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H462    1 C46
CONECT     H461    1 C46
CONECT     H472    1 C47
CONECT     H471    1 C47
CONECT     H483    1 C48
CONECT     H482    1 C48
CONECT     H481    1 C48
xxCONECT     HOP2    1 O2P
END   
HET    PC2            143
HETNAM     PC2 DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE
FORMUL      PC2    C44 H89 N1 O8 P1 1+

RESIDUE   PC3     85
CONECT      CO3    4 N2B  N4B  N6B  N8B
CONECT      C      3 C1   C2C  C14
CONECT      C1     3 C    C2A  C9
CONECT      C2A    3 C1   N2B  CA
CONECT      N2B    3 CO3  C2A  C2C
CONECT      C2C    3 C    N2B  CD
CONECT      CA     3 C2A  C4C  HA
CONECT      C4C    3 CA   C2   N4B
CONECT      C2     3 C4C  C3   C12
CONECT      C3     3 C2   C4A  C8
CONECT      C4A    3 C3   N4B  CB
CONECT      N4B    3 CO3  C4C  C4A
CONECT      CB     3 C4A  C6C  HB
CONECT      C6C    3 CB   C4   N6B
CONECT      C4     3 C6C  C5   C18
CONECT      C5     3 C4   C6A  C11
CONECT      C6A    3 C5   N6B  CC
CONECT      N6B    3 CO3  C6C  C6A
CONECT      CC     3 C6A  C8C  HC
CONECT      C8C    3 CC   C6   N8B
CONECT      C6     3 C8C  C7   C16
CONECT      C7     3 C6   C8A  C10
CONECT      C8A    3 C7   N8B  CD
CONECT      N8B    3 CO3  C8C  C8A
CONECT      CD     3 C2C  C8A  HD
CONECT      C8     4 C3   H81  H82  H83
CONECT      C9     4 C1   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 C2   CX5 H121 H122
CONECT      CX5    4 C12  C22 H221 H222
CONECT      C14    4 C    C15 H141 H142
CONECT      C15    4 C14  C21 H151 H152
CONECT      C16    4 C6   C17 H161 H162
CONECT      C17    4 C16  C24 H171 H172
CONECT      C18    4 C4   C19 H181 H182
CONECT      C19    4 C18  C23 H192 H191
CONECT      C21    3 C15  O1   O2
CONECT      O1     1 C21
CONECT      O2     2 C21  HO2
CONECT      C22    3 CX5  O3   O22
CONECT      O3     1 C22
CONECT      O22    2 C22 HO22
CONECT      C23    3 C19  O23  O4
CONECT      O23    2 C23 HO32
CONECT      O4     1 C23
CONECT      C24    3 C17  O5   O6
CONECT      O5     1 C24
CONECT      O6     2 C24  HO6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HD     1 CD
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 CX5
CONECT     H222    1 CX5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      HO2    1 O2
CONECT     HO22    1 O22
CONECT     HO32    1 O23
CONECT      HO6    1 O6
END   
HET    PC3             85
HETNAM     PC3 COPROPORPHYRIN I CONTAINING CO(III)
FORMUL      PC3    C36 H36 Co1 N4 O8

RESIDUE   PC4      5
CONECT      PT     4 CL1  CL2  CL3  CL4
CONECT      CL1    1 PT
CONECT      CL2    1 PT
CONECT      CL3    1 PT
CONECT      CL4    1 PT
END   
HET    PC4              5
HETNAM     PC4 TETRACHLOROPLATINATE(II)
FORMUL      PC4    Cl4 Pt1 2-

RESIDUE   PC5     64
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    3 C11  O7   O6
CONECT      O7     1 C10
CONECT      O6     2 C10  C9
CONECT      C9     4 O6   C8   H91  H92
CONECT      C8     4 C9   O5   C7   H8
CONECT      O5     2 C8   C15
CONECT      C15    3 O5   O8   C16
CONECT      O8     1 C15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      C7     4 C8   O1   H71  H72
CONECT      O1     2 C7   P1
CONECT      P1     4 O1   S2   S3   O4
CONECT      S2     1 P1
CONECT      S3     1 P1
CONECT      O4     2 P1   C5
CONECT      C5     4 O4   C4   H51  H52
CONECT      C4     4 C5   N1   H41  H42
CONECT      N1     4 C4   C1   C2   C3
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PC5             64
HETNAM     PC5 1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITHIOPHOSPHOCHOLINE
FORMUL      PC5    C18 H36 N1 O6 P1 S2

RESIDUE   PC6    145
CONECT      OP2    1 P
CONECT      P      4 OP2  OP3  OP4  OP1
CONECT      OP3    1 P
CONECT      OP4    2 P    CE1
CONECT      CE1    4 OP4  CE2 HE11 HE12
CONECT      CE2    4 CE1  NM3 HE21 HE22
CONECT      NM3    4 CE2  CM3  CM2  CM1
CONECT      CM3    4 NM3 HM31 HM32 HM33
CONECT      CM2    4 NM3 HM21 HM22 HM23
CONECT      CM1    4 NM3 HM11 HM12 HM13
CONECT      OP1    2 P    C39
CONECT      C39    4 OP1  C38 H391 H392
CONECT      C38    4 C39  C40  O38  H38
CONECT      C40    4 C38  O40 H401 H402
CONECT      O40    2 C40  C26
CONECT      C26    3 O40  O26  C27
CONECT      O26    1 C26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    2 C38  C1
CONECT      C1     3 O38  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    PC6            145
HETNAM     PC6 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-O
HETNAM   2 PC6 XO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE
FORMUL      PC6    C45 H90 N1 O8 P1

RESIDUE   PC7    137
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO1P    1 O1P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PC7            137
HETSYN     PC7 PHOSPHATIDYLCHOLINE; 1-PALMITOYL-2-STEAROYL-PC
HETNAM     PC7 (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)M
HETNAM   2 PC7 ETHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXID
HETNAM   3 PC7 E
FORMUL      PC7    C42 H85 N1 O8 P1 1+

RESIDUE   PC8     83
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  H31  H32  H33
CONECT      O7     2 C7   C17
CONECT      C17    3 O7   O8   C18
CONECT      O8     1 C17
CONECT      C18    4 C17  C19  H34  H35
CONECT      C19    4 C18  C20  H36  H37
CONECT      C20    4 C19  C21  H38  H39
CONECT      C21    4 C20  C22  H40  H41
CONECT      C22    4 C21  C23  H42  H43
CONECT      C23    4 C22  C24  H44  H45
CONECT      C24    4 C23  H46  H47  H48
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C18
CONECT      H35    1 C18
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C20
CONECT      H39    1 C20
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C22
CONECT      H43    1 C22
CONECT      H44    1 C23
CONECT      H45    1 C23
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C24
END   
HET    PC8             83
HETNAM     PC8 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PC8    C24 H49 N1 O8 P1 1+

RESIDUE   PC9    137
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  BR2  C36  H37
CONECT      BR2    1 C37
CONECT      C36    4 C37  BR1  C35  H36
CONECT      BR1    1 C36
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PC9            137
HETSYN     PC9 6,7-DIBROMO-PHOSPHATIDYLCHOLINE
HETNAM     PC9 (7R,14S)-14,15-DIBROMO-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-
HETNAM   2 PC9 7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA
HETNAM   3 PC9 N-1-AMINIUM 4-OXIDE
FORMUL      PC9    C42 H83 Br2 N1 O8 P1 1+

RESIDUE   PCA     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 N    CG   OE
CONECT      OE     1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PCA             16
HETNAM     PCA PYROGLUTAMIC ACID
FORMUL      PCA    C5 H7 N1 O3

RESIDUE   PCB     34
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   CL2  C3
CONECT      CL2    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   O1   O2   CM
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CM     4 S    HM1  HM2  HM3
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1' CL2'  C3'
CONECT     CL2'    1 C2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  S'
CONECT      C5'    3 C4' CL5'  C6'
CONECT     CL5'    1 C5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      S'     4 C4'  O1'  O2'  CM'
CONECT      O1'    1 S'
CONECT      O2'    1 S'
CONECT      CM'    4 S'  HM'1 HM'2 HM'3
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
END   
HET    PCB             34
HETNAM     PCB 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHEN
HETNAM   2 PCB YL
FORMUL      PCB    C14 H10 Cl4 O4 S2

RESIDUE   PCC     16
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 N    CG   OE1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PCC             16
HETSYN     PCC PYROGLUTAMIC ACID
HETNAM     PCC 5-OXOPROLINE
FORMUL      PCC    C5 H7 N1 O3

RESIDUE   PCD     74
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4   H42  H41
CONECT      C1'    4 N1   C2D  O4D  H1'
CONECT      C2D    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2D H2O1
CONECT      C3'    4 C2D  C4D  O3'  H3'
CONECT      C4D    4 C3'  O4D  C5'  H4D
CONECT      O4D    2 C1'  C4D
CONECT      O3'    2 C3' H3O1
CONECT      C5'    4 C4D  O5' H5'2 H5'1
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C10
CONECT      C10    4 O3B  C9' H102 H101
CONECT      C9'    4 C10  C8'  O9'  H9'
CONECT      C8'    3 C9'  S8'  C7'
CONECT      S8'    2 C8'  MO
CONECT      C7'    3 C8'  S7'  C6'
CONECT      S7'    2 C7'  MO
CONECT      C6'    4 C7'  C7   N5'  H6'
CONECT      C7     4 C6'  O9'  N8'  H7
CONECT      O9'    2 C9'  C7
CONECT      N5'    3 C6'  C4A  H5'
CONECT      C4A    3 N5'  C4B  C4'
CONECT      N8'    3 C7   C4B  H8'
CONECT      C4B    3 C4A  N8'  N1'
CONECT      N1'    2 C4B  C2'
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' H2'2 H2'1
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C4A  N3'  O4'
CONECT      O4'    2 C4'  H4'
CONECT      OR1    3 MO  HR11 HR12
CONECT      OM2    1 MO
CONECT      OM1    1 MO
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H42    1 N4
CONECT      H41    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2D
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT      H4D    1 C4D
CONECT     H3O1    1 O3'
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H9'    1 C9'
CONECT      H6'    1 C6'
CONECT      H7     1 C7
CONECT      H5'    1 N5'
CONECT      H8'    1 N8'
CONECT     H2'2    1 N2'
CONECT     H2'1    1 N2'
CONECT      H4'    1 O4'
CONECT     HR11    1 OR1
CONECT     HR12    1 OR1
END   
HET    PCD             74
HETSYN     PCD MOLYBDENUM COFACTOR; MOCO
HETNAM     PCD (MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MO
HETNAM   2 PCD LYBDENUM(V)
FORMUL      PCD    C19 H26 Mo1 N8 O16 P2 S2

RESIDUE   PCE     44
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD12 HD13
CONECT      CD2    4 CG   CE2 HD23 HD22
CONECT      CE1    4 CD1  CZ  HE12 HE13
CONECT      CE2    4 CD2  CZ  HE23 HE22
CONECT      CZ     4 CE1  CE2  HZ2  HZ3
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   CA2  HM1  HM2
CONECT      CA2    4 CM   CB2  C    HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    2 CB2  CD3
CONECT      CD3    2 CG2 HD31
CONECT      C      3 CA2  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD23    1 CD2
CONECT     HD22    1 CD2
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE23    1 CE2
CONECT     HE22    1 CE2
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HD31    1 CD3
CONECT      HXT    1 OXT
END   
HET    PCE             44
HETNAM     PCE 2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC A
HETNAM   2 PCE CID
FORMUL      PCE    C15 H25 N1 O3

RESIDUE   PCF    130
CONECT      N      4 C12  C13  C14  C15
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    2 P    C11
CONECT      O14    1 P
CONECT      C11    4 O13  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C13    4 N   H131 H132 H133
CONECT      C14    4 N   H141 H142 H143
CONECT      C15    4 N   H151 H152 H153
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C47 H301 H302
CONECT      C47    4 C30  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C52    4 C51 H521 H522 H523
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H463
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
END   
HET    PCF            130
HETNAM     PCF 1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLINE
FORMUL      PCF    C40 H80 N1 O8 P1

RESIDUE   PCG     35
CONECT      PA     4 O1A  O2A  O5'  O3'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 PA   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HO1A    1 O1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PCG             35
HETNAM     PCG CYCLIC GUANOSINE MONOPHOSPHATE
FORMUL      PCG    C10 H12 N5 O7 P1

RESIDUE   PCH     43
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG   CE1 HD11 HD12
CONECT      CD2    4 CG   CE2 HD21 HD22
CONECT      CE1    4 CD1  CZ  HE11 HE12
CONECT      CE2    4 CD2  CZ  HE21 HE22
CONECT      CZ     4 CE1  CE2 HCZ1 HCZ2
CONECT      CH     4 CA   OH   CM   HH
CONECT      OH     2 CH   HO
CONECT      CM     4 CH   O1   HM1  HM2
CONECT      O1     2 CM   C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N4   HC3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HCZ1    1 CZ
CONECT     HCZ2    1 CZ
CONECT      HH     1 CH
CONECT      HO     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    PCH             43
HETNAM     PCH 3-AMINO-4-CYCLOHEXYL-1-(PYRIDIN-4-YLOXY)BUTAN-2-OL
FORMUL      PCH    C15 H24 N2 O2

RESIDUE   PCI     13
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   CL1  C3
CONECT      CL1    1 C2
CONECT      C3     3 C2   CL2  C4
CONECT      CL2    1 C3
CONECT      C4     3 C3   CL3  C5
CONECT      CL3    1 C4
CONECT      C5     3 C4   CL4  C6
CONECT      CL4    1 C5
CONECT      C6     3 C1   C5   CL5
CONECT      CL5    1 C6
CONECT      HO1    1 O1
END   
HET    PCI             13
HETNAM     PCI PENTACHLOROPHENOL
FORMUL      PCI    C6 H1 Cl5 O1

RESIDUE   PCJ    167
CONECT      CB     4 SG   CA   HB1  HB2
CONECT      SG     2 CB   C1
CONECT      C      4 O    CA   H1   H2A
CONECT      O      2 C    HO
CONECT      N      3 CA   C66  HN
CONECT      CA     4 CB   C    N    HA
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C46
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C26
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 O3   C25  O28
CONECT      O28    1 C26
CONECT      C31    4 C32 H311 H312 H313
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 O2   C45  O47
CONECT      O47    1 C46
CONECT      C51    4 C52 H511 H512 H513
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54  C56 H551 H552
CONECT      C56    4 C55  C57 H561 H562
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    4 C58  C60 H591 H592
CONECT      C60    4 C59  C61 H601 H602
CONECT      C61    4 C60  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    3 N    C65  O67
CONECT      O67    1 C66
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    PCJ            167
HETNAM     PCJ (2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}P
HETNAM   2 PCJ ROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      PCJ    C54 H105 N1 O6 S1

RESIDUE   PCK    143
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR4  C39  H40
CONECT      BR4    1 C40
CONECT      C39    4 C40  BR3  C38  H39
CONECT      BR3    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      N      4 C5   C7   C8   C6
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C6     4 N    H61  H62  H63
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  BR1  C20  H19
CONECT      BR1    1 C19
CONECT      C20    4 C19  BR2  C21  H20
CONECT      BR2    1 C20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO1P    1 O1P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    PCK            143
HETSYN     PCK TETRABROMINATED PHOSPHATIDYLCHOLINE; 1,2-DISTEAROYL(9,1
HETSYN   2 PCK 0-DIBROMO)-SN-GLYCERO-3-PHOSPHOCHOLINE
HETNAM     PCK (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCT
HETNAM   2 PCK ADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-T
HETNAM   3 PCK RIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      PCK    C44 H85 Br4 N1 O8 P1 1+

RESIDUE   PCL      3
CONECT      PT     2 CL1  CL2
CONECT      CL1    1 PT
CONECT      CL2    1 PT
END   
HET    PCL              3
HETNAM     PCL PLATINUM(II) DI-CHLORIDE
FORMUL      PCL    Cl2 Pt1

RESIDUE   PCM     85
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  HN8
CONECT      C19    4 N18  C21  C22  H19
CONECT      N20    3 C9   C11  HN2
CONECT      C21    4 C19  N41 H211 H212
CONECT      C22    3 C19  O23  C42
CONECT      O23    1 C22
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      C30    4 C27  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    3 O31  O33  N43
CONECT      O33    1 C32
CONECT      C34    4 C35  C39  N43  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C38  H36
CONECT      C37    4 C36 H371 H372 H373
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    3 C34  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C21  C39  C42
CONECT      C42    4 C22  N41 H421 H422
CONECT      N43    3 C32  C34  HN4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT      H19    1 C19
CONECT      HN2    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN4    1 N43
END   
HET    PCM             85
HETNAM     PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYL
HETNAM   2 PCM METHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N
FORMUL      PCM    C32 H42 N4 O7

RESIDUE   PCN     45
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   HC1
CONECT      C2     4 C1   C3   N8   HC2
CONECT      C3     4 C2   S4   N7   HC3
CONECT      S4     2 C3   C5
CONECT      C5     4 S4   C51  C52  C6
CONECT      C51    4 C5  H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C6     4 C5   C61  N7   HC6
CONECT      C61    3 C6   O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61 H63O
CONECT      N7     3 C3   C6   HN7
CONECT      N8     3 C2   C9   HN8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C10  C15  N18
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    2 C14  C17
CONECT      N19    3 C17 H191 H192
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      HC6    1 C6
CONECT     H63O    1 O63
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    PCN             45
HETNAM     PCN 2-{1-[2-(2-AMINO-THIAZOL-4-YL)-2-METHOXYIMINO-ACETYLAMI
HETNAM   2 PCN NO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC
HETNAM   3 PCN  ACID
FORMUL      PCN    C14 H19 N5 O5 S2

RESIDUE   PCO     38
CONECT      C23    3 N19  C24 HC23
CONECT      N19    3 C23  C17 HN19
CONECT      C17    3 N19  C16  O18
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12 HN14
CONECT      C12    3 N14  C10  O13
CONECT      C10    4 C12  C7   O11 HC10
CONECT      C7     4 C10  C6   C8   C9
CONECT      C6     4 C7   O5  HC61 HC62
CONECT      O5     2 C6   HO5
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      C9     4 C7  HC91 HC92 HC93
CONECT      O11    2 C10 HO11
CONECT      O13    1 C12
CONECT      O18    1 C17
CONECT      C24    3 C23  S25 HC24
CONECT      S25    2 C24 HS25
CONECT     HC23    1 C23
CONECT     HN19    1 N19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN14    1 N14
CONECT     HC10    1 C10
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO5    1 O5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     HO11    1 O11
CONECT     HC24    1 C24
CONECT     HS25    1 S25
END   
HET    PCO             38
HETSYN     PCO PANTOTHENOYLAMINOETHENETHIOL
HETNAM     PCO 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3
HETNAM   2 PCO ,3-DIMETHYL-BUTYRAMIDE
FORMUL      PCO    C11 H20 N2 O4 S1

RESIDUE   PCP     37
CONECT      C1     4 C2   C5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   CP   H4
CONECT      C5     4 C1   C4   H51  H52
CONECT      CP     4 C4   OP   HP1  HP2
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      OP     2 CP   P
CONECT      P      4 OP   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PCP             37
HETSYN     PCP CARBOXYLIC PRPP; CPRPP
HETNAM     PCP 1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALPHA-DIHYDROXY-4-BETA
HETNAM   2 PCP -CYCLOPENTANE-METHANOL-5-PHOSPHATE
FORMUL      PCP    C6 H15 O13 P3

RESIDUE   PCQ     24
CONECT      CL1    1 C3
CONECT      CL2    1 C5
CONECT      O1     2 C4   HO1
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 CL1  C2   C4
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 CL2  C4   C6
CONECT      C6     3 C1   C5   H61
CONECT      CL3    1 C3'
CONECT      CL4    1 C5'
CONECT      O1'    2 C4' HO1'
CONECT      C1'    3 C1   C2'  C6'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 CL3  C2'  C4'
CONECT      C4'    3 O1'  C3'  C5'
CONECT      C5'    3 CL4  C4'  C6'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT     HO1'    1 O1'
CONECT     H2'1    1 C2'
CONECT     H6'1    1 C6'
END   
HET    PCQ             24
HETNAM     PCQ 3,5,3',5'-TETRACHLORO-BIPHENYL-4,4'-DIOL
FORMUL      PCQ    C12 H6 Cl4 O2

RESIDUE   PCR     16
CONECT      CB     4 CG   HB1  HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD11    1 CD1
CONECT     HE11    1 CE1
CONECT     HD21    1 CD2
CONECT     HE21    1 CE2
CONECT      HO1    1 OH
END   
HET    PCR             16
HETNAM     PCR P-CRESOL
FORMUL      PCR    C7 H8 O1

RESIDUE   PCS     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      O      1 C
CONECT      CD1    3 CG   CE1  HD1
CONECT      CG     3 CB   CD1  CD2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CT     4 C    CL1  HT1  HT2
CONECT      CL1    1 CT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HT1    1 CT
CONECT      HT2    1 CT
END   
HET    PCS             25
HETNAM     PCS PHENYLALANYLMETHYLCHLORIDE
FORMUL      PCS    C10 H12 Cl1 N1 O1

RESIDUE   PCT     14
CONECT      P      4 O1P  O2P  O3P  C1P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     3 C1P  O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1  HN11 HN12
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PCT             14
HETNAM     PCT PHOSPHONOACETAMIDE
FORMUL      PCT    C2 H6 N1 O4 P1

RESIDUE   PCU     89
CONECT      CU     4 NA   NB   NC   ND
CONECT      NA     3 CU   C1A  C4A
CONECT      C1A    3 NA   C2A  C5D
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 NA   C3A  C5A
CONECT      C5A    3 C4A  C6A  C1B
CONECT      C6A    3 C5A  C7A  C0A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  NPA  H8A
CONECT      NPA    3 C8A  CMA  C9A
CONECT      CMA    4 NPA HMA1 HMA2 HMA3
CONECT      C9A    3 NPA  C0A  H9A
CONECT      C0A    3 C6A  C9A  H0A
CONECT      NB     3 CU   C1B  C4B
CONECT      C1B    3 C5A  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 NB   C3B  C5B
CONECT      C5B    3 C4B  C6B  C1C
CONECT      C6B    3 C5B  C7B  C0B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  NPB  H8B
CONECT      NPB    3 C8B  CMB  C9B
CONECT      CMB    4 NPB HMB1 HMB2 HMB3
CONECT      C9B    3 NPB  C0B  H9B
CONECT      C0B    3 C6B  C9B  H0B
CONECT      NC     3 CU   C1C  C4C
CONECT      C1C    3 C5B  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 NC   C3C  C5C
CONECT      C5C    3 C4C  C6C  C1D
CONECT      C6C    3 C5C  C7C  C0C
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  NPC  H8C
CONECT      NPC    3 C8C  CMC  C9C
CONECT      CMC    4 NPC HMC1 HMC2 HMC3
CONECT      C9C    3 NPC  C0C  H9C
CONECT      C0C    3 C6C  C9C  H0C
CONECT      ND     3 CU   C1D  C4D
CONECT      C1D    3 C5C  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 ND   C3D  C5D
CONECT      C5D    3 C1A  C4D  C6D
CONECT      C6D    3 C5D  C7D  C0D
CONECT      C7D    3 C6D  C8D  H7D
CONECT      C8D    3 C7D  NPD  H8D
CONECT      NPD    3 C8D  CMD  C9D
CONECT      CMD    4 NPD HMD1 HMD2 HMD3
CONECT      C9D    3 NPD  C0D  H9D
CONECT      C0D    3 C6D  C9D  H0D
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H9A    1 C9A
CONECT      H0A    1 C0A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      H9B    1 C9B
CONECT      H0B    1 C0B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H7C    1 C7C
CONECT      H8C    1 C8C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H9C    1 C9C
CONECT      H0C    1 C0C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H7D    1 C7D
CONECT      H8D    1 C8D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      H9D    1 C9D
CONECT      H0D    1 C0D
END   
HET    PCU             89
HETNAM     PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN
FORMUL      PCU    C44 H36 Cu1 N8

RESIDUE   PCV     28
CONECT      N1     3 C8   C7   C1
CONECT      C8     3 N1   O1   C9
CONECT      O1     1 C8
CONECT      C9     4 C8   C7  HC91 HC92
CONECT      C7     4 N1   C9  HC71 HC72
CONECT      C1     4 N1   C2   C3   HC1
CONECT      C2     4 C1   C4   O3   H22
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   N2  HC51 HC52
CONECT      N2     3 C5  HN21 HN22
CONECT      O3     2 C2   HO3
CONECT      C3     3 C1   O2   O4
CONECT      O2     1 C3
CONECT      O4     2 C3   HO4
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC1    1 C1
CONECT      H22    1 C2
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    PCV             28
HETSYN     PCV PROCLAVAMINIC ACID
HETNAM     PCV 5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACI
HETNAM   2 PCV D
FORMUL      PCV    C8 H14 N2 O4

RESIDUE   PCW    139
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C11    3 C12  O3   O11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C31    3 C32  O2   O31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      N      4 C5   C6   C7   C8
CONECT      O2     2 C2   C31
CONECT      O3     2 C3   C11
CONECT      O11    1 C11
CONECT      O31    1 C31
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
xxCONECT      H1P    1 O1P
END   
HET    PCW            139
HETSYN     PCW (Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTA
HETSYN   2 PCW DECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMI
HETSYN   3 PCW NIUM-4-OXIDE
HETNAM     PCW 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PCW    C44 H85 N1 O8 P1 1+

RESIDUE   PCX     32
CONECT      N1     3 C1   C8   C7
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     4 C1   C4  H2C1 H2C2
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C4   N2  H5C1 H5C2
CONECT      N2     3 C5   C6   H2
CONECT      C6     3 N2   N3   N4
CONECT      N3     3 C6  H3N1 H3N2
CONECT      N4     2 C6   HN1
CONECT      C3     3 C1   O1   O2
CONECT      O1     1 C3
CONECT      O2     2 C3   HA
CONECT      C8     3 N1   C9   O4
CONECT      C9     4 C8   C7  H9C1 H9C2
CONECT      O4     1 C8
CONECT      C7     4 N1   C9  H7C1 H7C2
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H2     1 N2
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      HA     1 O2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HN1    1 N4
END   
HET    PCX             32
HETNAM     PCX DEOXYGUANIDINOPROCLAVAMINIC ACID
FORMUL      PCX    C9 H16 N4 O3

RESIDUE   PCY     78
CONECT      C1     3 N2   N4   O5
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C6   C7   C8
CONECT      N4     3 C1   C9   C10
CONECT      O5     1 C1
CONECT      C6     4 C3   C11  O12  H6
CONECT      C7     4 C3   C13  O14  C15
CONECT      C8     4 C3   N16  C17  H8
CONECT      C9     4 N4   H91  H92  H93
CONECT      C10    4 N4  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      O12    2 C6   H12
CONECT      C13    4 C7  H131 H132 H133
CONECT      O14    2 C7   H14
CONECT      C15    4 C7   C17  C18  O19
CONECT      N16    3 C8  H161 H162
CONECT      C17    4 C8   C15  N20  H17
CONECT      C18    4 C15  O21 H181 H182
CONECT      O19    2 C15  H19
CONECT      N20    3 C17  C22  H20
CONECT      O21    2 C18  C23
CONECT      C22    3 N20  C24  C25
CONECT      C23    3 O21  O26  C27
CONECT      C24    3 C22  C28  H24
CONECT      C25    3 C22  C29  H25
CONECT      O26    1 C23
CONECT      C27    3 C23  C30  C31
CONECT      C28    3 C24  C32  C33
CONECT      C29    3 C25  C33  H29
CONECT      C30    3 C27  C34  C35
CONECT      C31    3 C27  O36  C37
CONECT      C32    3 C28  C38  O39
CONECT      C33    3 C28  C29  H33
CONECT      C34    4 C30 H341 H342 H343
CONECT      C35    3 C30  C40  H35
CONECT      O36    2 C31  H36
CONECT      C37    3 C31  C40  H37
CONECT      C38    4 C32 H381 H382 H383
CONECT      O39    1 C32
CONECT      C40    3 C35  C37  H40
CONECT      H2     1 N2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 O14
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 O19
CONECT      H20    1 N20
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H36    1 O36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H40    1 C40
END   
HET    PCY             78
HETNAM     PCY de-6-MSA-pactamycin
FORMUL      PCY    C28 H38 N4 O8

RESIDUE   PCZ     41
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   H1
CONECT      C2     4 C1   C3   N8   H2
CONECT      C3     4 C2   N7   S1   H3
CONECT      C5     3 C51  C52  C6
CONECT      C51    3 C5  H511 H512
CONECT      C52    4 C5   S1  H521 H522
CONECT      C6     3 C5   C61  N7
CONECT      C61    3 C6   O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61  H63
CONECT      N7     2 C3   C6
CONECT      N8     3 C2   C9   H8
CONECT      C9     3 N8   O91  C10
CONECT      O91    1 C9
CONECT      C10    3 C9   N11  C14
CONECT      N11    2 C10  O12
CONECT      O12    2 N11  C13
CONECT      C13    4 O12 H131 H132 H133
CONECT      C14    3 C10  C15  N18
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    2 C14  C17
CONECT      N19    3 C17 H191 H192
CONECT      S1     2 C3   C52
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H63    1 O63
CONECT      H8     1 N8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H15    1 C15
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H1     1 C1
END   
HET    PCZ             41
HETSYN     PCZ CEFOTAXIME PRODUCT, OPEN FORM; PCNOTAXIME GROUP
HETNAM     PCZ (2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(m
HETNAM   2 PCZ ethoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6
HETNAM   3 PCZ -dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      PCZ    C14 H15 N5 O5 S2

RESIDUE    PD      1
END   
HET    PD               1
HETNAM     PD  PALLADIUM ION
FORMUL      PD     Pd1 2+

RESIDUE   PD1     79
CONECT      C1     4 C2   H11  H12 H13A
CONECT      C2     4 C1   N1  H21A  H22
CONECT      C3     4 C4   H31  H32  H33
CONECT      C4     4 C3   N1   H41  H42
CONECT      C5     4 C6   N1   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 N2   N3   N4
CONECT      C10    3 C11  N3   H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  N4   N5
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N5   N6
CONECT      C16    3 C14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  O1
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O2
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 O1  H221 H222 H223
CONECT      C23    4 O2  H231 H232 H233
CONECT      C24    3 N6   N7   O3
CONECT      C25    4 C26  C27  C28  N7
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C28    4 C25 H281 H282 H283
CONECT      N1     3 C2   C4   C5
CONECT      N2     3 C8   C9   HN2
CONECT      N3     2 C9   C10
CONECT      N4     2 C9   C12
CONECT      N5     2 C12  C15
CONECT      N6     3 C15  C24  HN6
CONECT      N7     3 C24  C25  HN7
CONECT      O1     2 C18  C22
CONECT      O2     2 C20  C23
CONECT      O3     1 C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      HN7    1 N7
END   
HET    PD1             79
HETSYN     PD1 PD 173074
HETNAM     PD1 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAM
HETNAM   2 PD1 INO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA
FORMUL      PD1    C28 H41 N7 O3

RESIDUE   PD2     17
CONECT      O42    1 C41
CONECT      C41    3 O42  O41  C4
CONECT      O41    2 C41  H41
CONECT      C4     3 C41  C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N1   C21
CONECT      N1     2 C6   C2
CONECT      C21    3 C2   O21  O22
CONECT      O21    1 C21
CONECT      O22    2 C21  H22
CONECT      H41    1 O41
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H22    1 O22
END   
HET    PD2             17
HETNAM     PD2 PYRIDINE-2,4-DICARBOXYLIC ACID
FORMUL      PD2    C7 H5 N1 O4

RESIDUE   PD3     60
CONECT      C4     3 C5   N3   NBI
CONECT      C5     3 C4   C6   CBE
CONECT      C6     3 C5   N1   NAA
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAQ    4 CAO  CBH  HAQ HAQA
CONECT      CAO    4 CAQ  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAR  HAP HAPA
CONECT      CAR    4 CAP  CBH  HAR HARA
CONECT      CBH    4 CAQ  CAR  NBI  HBH
CONECT      NBI    3 C4   CBH  NAV
CONECT      NAV    2 NBI  CBE
CONECT      C2     3 N1   N3   H2
CONECT      NAA    3 C6  HNAA HNAB
CONECT      CBE    3 C5   NAV  CAS
CONECT      CAS    4 CBE  CAZ  HAS HASA
CONECT      CAZ    3 CAS  CAM  CAH
CONECT      CAM    3 CAZ  CBB  HAM
CONECT      CAH    3 CAZ  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CBB  HAI
CONECT      CBB    3 CAM  CAI  NAW
CONECT      NAW    3 CBB  CAY HNAW
CONECT      CAY    3 NAW  OAB  NAX
CONECT      OAB    1 CAY
CONECT      NAX    3 CAY  CBC HNAX
CONECT      CBC    3 NAX  CAN  CAJ
CONECT      CAN    3 CBC  CBD  HAN
CONECT      CAJ    3 CBC  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CBD  HAK
CONECT      CBD    3 CAN  CAK  CBJ
CONECT      CBJ    4 CBD  FAD  FAE  FAC
CONECT      FAD    1 CBJ
CONECT      FAE    1 CBJ
CONECT      FAC    1 CBJ
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBH    1 CBH
CONECT      H2     1 C2
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
END   
HET    PD3             60
HETNAM     PD3 1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidi
HETNAM   2 PD3 n-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      PD3    C25 H24 F3 N7 O1

RESIDUE   PD4     66
CONECT      C      3 C1   N    C13
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N1
CONECT      C4     3 C3   N    N2
CONECT      N      2 C    C4
CONECT      N1     2 C3   C5
CONECT      C5     3 N1   C6   N3
CONECT      C6     3 C5   N2   O
CONECT      N2     3 C4   C6   C18
CONECT      O      1 C6
CONECT      N3     3 C5   C7   HN3
CONECT      C7     4 N3   C8   H7   H7A
CONECT      C8     4 C7   N4   H8   H8A
CONECT      N4     3 C8   C9   C12
CONECT      C9     4 N4   C10  H9   H9A
CONECT      C10    4 C9   O1   H10 H10A
CONECT      O1     2 C10  C11
CONECT      C11    4 O1   C12  H11 H11A
CONECT      C12    4 N4   C11  H12 H12A
CONECT      C13    3 C    C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N5   O2
CONECT      N5     2 C16  C17
CONECT      C17    3 C13  N5   H17
CONECT      C18    4 N2   C19  H18 H18A
CONECT      O2     2 C16  C23
CONECT      C19    4 C18  O3   H19 H19A
CONECT      O3     2 C19  C20
CONECT      C20    4 O3   C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 O2   H23 H23A H23B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    PD4             66
HETNAM     PD4 6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)ami
HETNAM   2 PD4 no]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
FORMUL      PD4    C24 H32 N6 O4

RESIDUE   PD5     53
CONECT      C4     3 C5   N3   NBF
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 C5   N1   NAC
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      CBE    4 CAA  CAB  NBF  HBE
CONECT      CAB    4 CBE  HAB HABA HABB
CONECT      NBF    3 C4   CBE  NAS
CONECT      NAS    2 NBF  CBB
CONECT      C2     3 N1   N3   H2
CONECT      NAC    3 C6  HNAC HNAA
CONECT      CBB    3 C5   NAS  CAZ
CONECT      CAZ    3 CBB  CAO  CAN
CONECT      CAO    3 CAZ  CAM  HAO
CONECT      CAM    3 CAO  CAX  HAM
CONECT      CAN    3 CAZ  CAL  HAN
CONECT      CAL    3 CAN  CAX  HAL
CONECT      CAX    3 CAM  CAL  NAT
CONECT      NAT    3 CAX  CAV HNAT
CONECT      CAV    3 NAT  OAD  NAU
CONECT      OAD    1 CAV
CONECT      NAU    3 CAV  CAY HNAU
CONECT      CAY    3 NAU  CAP  CAJ
CONECT      CAP    3 CAY  CBA  HAP
CONECT      CAJ    3 CAY  CAH  HAJ
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CBA    3 CAP  CAK  CBG
CONECT      CBG    4 CBA  FAF  FAG  FAE
CONECT      FAF    1 CBG
CONECT      FAG    1 CBG
CONECT      FAE    1 CBG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HBE    1 CBE
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      H2     1 C2
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT     HNAT    1 NAT
CONECT     HNAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
END   
HET    PD5             53
HETSYN     PD5 1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3
HETSYN   2 PD5 -yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
HETNAM     PD5 1-{4-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrim
HETNAM   2 PD5 idin-3-yl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
FORMUL      PD5    C22 H20 F3 N7 O1

RESIDUE   PD6     41
CONECT      N3     3 C7   C8   C1
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   N10  N11
CONECT      C6     3 C2   C12  O13
CONECT      C7     3 N3   C12  H7
CONECT      C8     4 N3   C14  H8   H8A
CONECT      C15    3 C17  C9   C18
CONECT      C17    3 C15  C20  H17
CONECT      C20    3 C17  C22  H20
CONECT      C21    3 C22  C18  H21
CONECT      C22    3 C20  C21  H22
CONECT      C1     3 N3   C4   C2
CONECT      C2     3 C5   C6   C1
CONECT      C9     3 C4   C15  N10
CONECT      N10    2 C5   C9
CONECT      N11    3 C5  HN11 HN1A
CONECT      C12    3 C6   C7   H12
CONECT      O13    1 C6
CONECT      C14    4 C8   C16  H14 H14A
CONECT      C16    4 C14  C19  H16 H16A
CONECT      C18    3 C15  C21  H18
CONECT      C19    4 C16  H19 H19A H19B
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    PD6             41
HETNAM     PD6 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one
FORMUL      PD6    C18 H19 N3 O1

RESIDUE   PD7     59
CONECT      O''    1 C''
CONECT      C''    3 O'' C1''  O3
CONECT     C1''    4 C'' C2'' H1'' H1AA
CONECT     C2''    4C1'' C3'' H2'' H2AA
CONECT     C3''    4C2'' C4'' H3'' H3AA
CONECT     C4''    4C3'' C5'' H4'' H4AA
CONECT     C5''    4C4'' C6'' H5'' H5AA
CONECT     C6''    4C5'' H6'' H6AA H6AB
CONECT      O3     2 C''  C3
CONECT      C3     4 O3   C2   H3   H3A
CONECT      C2     4 C3   C1   O2   H2
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O4P  O1P  O2P
CONECT      O4P    2 P   HO4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O2     2 C2   C'
CONECT      C'     3 O2   O'   C1'
CONECT      O'     1 C'
CONECT      C1'    4 C'   C2'  H1' H1'A
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  H6' H6'A H6'B
CONECT     H1''    1C1''
CONECT     H1AA    1C1''
CONECT     H2''    1C2''
CONECT     H2AA    1C2''
CONECT     H3''    1C3''
CONECT     H3AA    1C3''
CONECT     H4''    1C4''
CONECT     H4AA    1C4''
CONECT     H5''    1C5''
CONECT     H5AA    1C5''
CONECT     H6''    1C6''
CONECT     H6AA    1C6''
CONECT     H6AB    1C6''
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT     HO4P    1 O4P
xxCONECT     HO2P    1 O2P
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     H6'B    1 C6'
END   
HET    PD7             59
HETNAM     PD7 (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
FORMUL      PD7    C17 H33 O8 P1

RESIDUE   PD8     40
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C23
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   N5   N6
CONECT      N5     3 C4  H5N1 H5N2
CONECT      N6     2 C4   C7
CONECT      C7     3 N6   N8   C23
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  N22
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C21
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C20
CONECT      C17    3 C16  O19  O27
CONECT      O19    1 C17
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C13  C20  H21
CONECT      N22    2 C10  C23
CONECT      C23    3 C2   C7   N22
CONECT      P23    4 O24  O25  O26  O27
CONECT      O24    2 P23  HO2
CONECT      O25    1 P23
CONECT      O26    2 P23  HO1
CONECT      O27    2 C17  P23
CONECT      H3     1 N3
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
xxCONECT      HO1    1 O26
xxCONECT      HO2    1 O24
END   
HET    PD8             40
HETNAM     PD8 PHOSPHORYLATED DIHYDROPTEROATE
FORMUL      PD8    C14 H13 N6 O6 P1

RESIDUE   PDA     38
CONECT      N      3 C4A  CA   HN
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HOA
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HO2
CONECT      OP3    2 P    HO3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HOA    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HO2    1 OP2
xxCONECT      HO3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO     1 O
END   
HET    PDA             38
HETSYN     PDA PYRIDOXYL-ALANINE-5-PHOSPHATE
HETNAM     PDA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PDA LMETHYL)-AMINO]-PROPIONIC ACID
FORMUL      PDA    C11 H17 N2 O7 P1

RESIDUE   PDB     36
CONECT      C2     3 C3   C7   CL1
CONECT      C3     3 C2   C4   H1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      F5     1 C21
CONECT      C6     3 C5   C7   H4
CONECT      F6     1 C21
CONECT      C7     3 C2   C6   N8
CONECT      F7     1 C21
CONECT      N8     3 C7   N9   C11
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   C12  H5
CONECT      C11    3 N8   C12  N13
CONECT      C12    3 C10  C11  C16
CONECT      N13    3 C11  C14  H6
CONECT      C14    3 N13  N15  C18
CONECT      N15    2 C14  C16
CONECT      C16    3 C12  N15  O17
CONECT      O17    1 C16
CONECT      C18    4 C14  C19  H7   H8
CONECT      C19    4 C18  C20  C21  H9
CONECT      C20    4 C19  H10  H11  H12
CONECT      C21    4 F5   F6   F7   C19
CONECT      CL1    1 C2
CONECT      H1     1 C3
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 N13
CONECT      H7     1 C18
CONECT      H8     1 C18
CONECT      H9     1 C19
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C20
END   
HET    PDB             36
HETNAM     PDB 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylprop
HETNAM   2 PDB yl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FORMUL      PDB    C15 H12 Cl1 F3 N4 O1

RESIDUE   PDC     17
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C8
CONECT      C7     3 C2   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      C8     3 C6   O3   O4
CONECT      O3     1 C8
CONECT      O4     2 C8   HO4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    PDC             17
HETSYN     PDC DIPICOLINIC ACID
HETNAM     PDC PYRIDINE-2,6-DICARBOXYLIC ACID
FORMUL      PDC    C7 H5 N1 O4

RESIDUE   PDD     38
CONECT      N      3 C4A  CA   H
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PDD             38
HETNAM     PDD N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE
FORMUL      PDD    C11 H17 N2 O7 P1

RESIDUE   PDE     41
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C8     4 P1   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12  HN2
CONECT      O6     1 C11
CONECT      C12    4 N2   C1D  C13  H12
CONECT      C1D    4 C12 H1D1 H1D2 H1D3
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C4     3 C5   C3   N1
CONECT      C5     3 C6   C4   HC5
CONECT      C3     3 C2   C4   HC3
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
xxCONECT      HO2    1 O2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
CONECT      HO8    1 O8
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
END   
HET    PDE             41
HETNAM     PDE PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE
FORMUL      PDE    C13 H17 N2 O8 P1

RESIDUE   PDG     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   NA  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      NA     3 C4A  CAA  HNA
CONECT      CAA    4 NA   CBA  CA   HAA
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    3 CGA  OE1  OE2
CONECT      OE1    2 CDA  HE1
CONECT      OE2    1 CDA
CONECT      CA     3 CAA  OA   OXT
CONECT      OA     1 CA
CONECT      OXT    2 CA   HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HNA    1 NA
CONECT      HAA    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
CONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    PDG             44
HETSYN     PDG N-PYRIDOXYL-D-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PDG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PDG 4-YL}METHYL)-D-GLUTAMIC ACID
FORMUL      PDG    C13 H19 N2 O9 P1

RESIDUE   PDH     24
CONECT      C      4 O    CA   H1   H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN   H
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H      1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PDH             24
HETSYN     PDH D-PHENYLALANINOL
HETNAM     PDH (2S)-2-AMINO-3-PHENYL-1-PROPANOL
FORMUL      PDH    C9 H13 N1 O1

RESIDUE   PDI     18
CONECT      O3P    2 P   HOP3
CONECT      P      4 O3P  O1P  O2P  OA
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      OA     2 P    CA
CONECT      CA     4 OA   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   OG   HG1  HG2
CONECT      OG     2 CG   HGT
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HGT    1 OG
END   
HET    PDI             18
HETNAM     PDI PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER
FORMUL      PDI    C3 H9 O5 P1

RESIDUE   PDJ    120
CONECT      CB     4 SG   CA   HB1  HB2
CONECT      SG     2 CB   C1
CONECT      C      4 O    CA   H1   H2A
CONECT      O      2 C    HO
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C46
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C26
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 O3   C25  O28
CONECT      O28    1 C26
CONECT      C31    4 C32 H311 H312 H313
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    3 O2   C45  O47
CONECT      O47    1 C46
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HO     1 O
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    PDJ            120
HETNAM     PDJ (2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2-
HETNAM   2 PDJ DIYL DIHEXADECANOATE
FORMUL      PDJ    C38 H75 N1 O5 S1

RESIDUE   PDK    156
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CBP  CBQ
CONECT      O      1 C
CONECT      CA     4 C    N    H1A  H2A
CONECT      C43    4 C44  C42 H143 H243
CONECT      C44    4 C43  CBE H144 H244
CONECT      C58    4 C59  CAX H158 H258
CONECT      C59    4 C58  C39 H159 H259
CONECT      OAD    1 CCG
CONECT      OAE    2 CCH  H12
CONECT      OAF    1 CCI
CONECT      OAG    1 CCJ
CONECT      OAH    1 CCK
CONECT      OAI    1 CCL
CONECT      OAJ    1 PCQ
CONECT      OAL    2 CCG  H13
CONECT      OAM    1 CCH
CONECT      OAN    2 CCI  H14
CONECT      OAO    2 PCQ  H1
CONECT      CAX    4 C58  CAZ H1AX H2AX
CONECT      CAZ    4 CAX  CBB H1AZ H2AZ
CONECT      CBB    4 CAZ  CBD H1BB H2BB
CONECT      CBD    4 CBB  CBF H1BD H2BD
CONECT      CBE    4 C44  CBG H1BE H2BE
CONECT      CBF    4 CBD  CBH H1BF H2BF
CONECT      CBG    4 CBE  CBI H1BG H2BG
CONECT      CBH    4 CBF  CBJ H1BH H2BH
CONECT      CBI    4 CBG  CBK H1BI H2BI
CONECT      CBJ    4 CBH  CBN H1BJ H2BJ
CONECT      CBK    4 CBI  CBO H1BK H2BK
CONECT      CBL    4 CBM  NCA H1BL H2BL
CONECT      CBM    4 CBL  OCC H1BM H2BM
CONECT      CBN    4 CBJ  CCK H1BN H2BN
CONECT      CBO    4 CBK  CCL H1BO H2BO
CONECT      CBP    4 N    CBR H1BP H2BP
CONECT      CBQ    4 N    CBS H1BQ H2BQ
CONECT      CBR    4 CBP  NCO H1BR H2BR
CONECT      CBS    4 CBQ  NCP H1BS H2BS
CONECT      CBT    4 OCB  CCM H1BT H2BT
CONECT      CBU    4 OCD  CCM H1BU H2BU
CONECT      CBW    4 CCG  NCO H1BW H2BW
CONECT      CBX    4 CCH  NCO H1BX H2BX
CONECT      CBY    4 CCI  NCP H1BY H2BY
CONECT      CBZ    4 CCJ  NCP H1BZ H2BZ
CONECT      NCA    3 CBL  CCJ HNCA
CONECT      OCB    2 CBT  CCK
CONECT      OCC    2 CBM  PCQ
CONECT      OCD    2 CBU  PCQ
CONECT      OCE    2 CCL  CCM
CONECT      CCG    3 OAD  OAL  CBW
CONECT      CCH    3 OAE  OAM  CBX
CONECT      CCI    3 OAF  OAN  CBY
CONECT      CCJ    3 OAG  CBZ  NCA
CONECT      CCK    3 OAH  CBN  OCB
CONECT      CCL    3 OAI  CBO  OCE
CONECT      CCM    4 CBT  CBU  OCE  HCM
CONECT      NCO    3 CBR  CBW  CBX
CONECT      NCP    3 CBS  CBY  CBZ
CONECT      PCQ    4 OAJ  OAO  OCC  OCD
CONECT      OXT    2 C    H67
CONECT      C39    4 C59  C40  H68  H69
CONECT      C40    4 C39  C41  H70  H71
CONECT      C41    4 C40  H72  H73  H74
CONECT      C42    4 C43 C431  H75  H76
CONECT     C431    4 C42 C441  H77  H78
CONECT     C441    4C431  C45  H79  H80
CONECT      C45    4C441  C46  H81  H82
CONECT      C46    4 C45  C47  H83  H84
CONECT      C47    4 C46  H85  H86  H87
CONECT      H1     1 OAO
CONECT      H1A    1 CA
CONECT      H2A    1 CA
CONECT     H143    1 C43
CONECT     H243    1 C43
CONECT     H144    1 C44
CONECT     H244    1 C44
CONECT     H158    1 C58
CONECT     H258    1 C58
CONECT     H159    1 C59
CONECT     H259    1 C59
CONECT      H12    1 OAE
CONECT      H13    1 OAL
CONECT      H14    1 OAN
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1AZ    1 CAZ
CONECT     H2AZ    1 CAZ
CONECT     H1BB    1 CBB
CONECT     H2BB    1 CBB
CONECT     H1BD    1 CBD
CONECT     H2BD    1 CBD
CONECT     H1BE    1 CBE
CONECT     H2BE    1 CBE
CONECT     H1BF    1 CBF
CONECT     H2BF    1 CBF
CONECT     H1BG    1 CBG
CONECT     H2BG    1 CBG
CONECT     H1BH    1 CBH
CONECT     H2BH    1 CBH
CONECT     H1BI    1 CBI
CONECT     H2BI    1 CBI
CONECT     H1BJ    1 CBJ
CONECT     H2BJ    1 CBJ
CONECT     H1BK    1 CBK
CONECT     H2BK    1 CBK
CONECT     H1BL    1 CBL
CONECT     H2BL    1 CBL
CONECT     H1BM    1 CBM
CONECT     H2BM    1 CBM
CONECT     H1BN    1 CBN
CONECT     H2BN    1 CBN
CONECT     H1BO    1 CBO
CONECT     H2BO    1 CBO
CONECT     H1BP    1 CBP
CONECT     H2BP    1 CBP
CONECT     H1BQ    1 CBQ
CONECT     H2BQ    1 CBQ
CONECT     H1BR    1 CBR
CONECT     H2BR    1 CBR
CONECT     H1BS    1 CBS
CONECT     H2BS    1 CBS
CONECT     H1BT    1 CBT
CONECT     H2BT    1 CBT
CONECT     H1BU    1 CBU
CONECT     H2BU    1 CBU
CONECT     H1BW    1 CBW
CONECT     H2BW    1 CBW
CONECT     H1BX    1 CBX
CONECT     H2BX    1 CBX
CONECT     H1BY    1 CBY
CONECT     H2BY    1 CBY
CONECT     H1BZ    1 CBZ
CONECT     H2BZ    1 CBZ
CONECT     HNCA    1 NCA
CONECT      HCM    1 CCM
CONECT      H67    1 OXT
CONECT      H68    1 C39
CONECT      H69    1 C39
CONECT      H70    1 C40
CONECT      H71    1 C40
CONECT      H72    1 C41
CONECT      H73    1 C41
CONECT      H74    1 C41
CONECT      H75    1 C42
CONECT      H76    1 C42
CONECT      H77    1C431
CONECT      H78    1C431
CONECT      H79    1C441
CONECT      H80    1C441
CONECT      H81    1 C45
CONECT      H82    1 C45
CONECT      H83    1 C46
CONECT      H84    1 C46
CONECT      H85    1 C47
CONECT      H86    1 C47
CONECT      H87    1 C47
END   
HET    PDK            156
HETSYN     PDK PE-DTPA
HETNAM     PDK (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carb
HETNAM   2 PDK oxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetrad
HETNAM   3 PDK ecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosa
HETNAM   4 PDK n-1-oic acid 10-oxide
FORMUL      PDK    C47 H87 N4 O17 P1

RESIDUE   PDL     38
CONECT      N      3 C4A  CA   H
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PDL             38
HETNAM     PDL N-(5'-PHOSPHOPYRIDOXYL)-L-ALANINE
FORMUL      PDL    C11 H17 N2 O7 P1

RESIDUE   PDM     37
CONECT      CP1    3 CP2  CP6  NP1
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  NP2
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      CP7    4 CP8  NP2  OP3  HP7
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  C10 HP91 HP92
CONECT      C10    3 CP9  OP4  OP5
CONECT      C11    3 NP1  OP1  C12
CONECT      NP1    3 CP1  C11  C14
CONECT      NP2    3 CP4  CP7 HP2N
CONECT      OP1    1 C11
CONECT      OP2    1 C14
CONECT      OP3    2 CP7 HP3O
CONECT      OP4    2 C10 HP4O
CONECT      OP5    1 C10
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    3 NP1  OP2  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
CONECT      HP7    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP2N    1 NP2
CONECT     HP3O    1 OP3
CONECT     HP4O    1 OP4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    PDM             37
HETSYN     PDM PARA-PHENYL DIMALEMIDE
HETNAM     PDM 4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHENYLAMINO]-4-HYDROXY
HETNAM   2 PDM -BUTYRIC ACID
FORMUL      PDM    C14 H16 N2 O5

RESIDUE   PDN     52
CONECT      C1     3 C2   C10  HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     4 C6   C8  HC71 HC72
CONECT      C8     4 C7   C9   C14  HC8
CONECT      C9     4 C8   C10  C11  HC9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    3 C9   C12  O2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 HC41
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O4
CONECT      C21    3 C20  O5  HC12
CONECT      O1     1 C3
CONECT      O2     1 C11
CONECT      O3     2 C17  HO3
CONECT      O4     2 C20  HO4
CONECT      O5     2 C21  HO5
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HC41    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HC12    1 C21
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    PDN             52
HETSYN     PDN PREDNISONE; 1,4 PREGNADIENE-17ALPHA,21-DIOL-3,11,20-TRI
HETSYN   2 PDN ONE; 1-CORTISONE; DEHYDROCORTISONE
HETNAM     PDN 17,21-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE
FORMUL      PDN    C21 H26 O5

RESIDUE   PDO     13
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
END   
HET    PDO             13
HETNAM     PDO 1,3-PROPANDIOL
FORMUL      PDO    C3 H8 O2

RESIDUE   PDP     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O5A H5A1 H5A2
CONECT      O5A    2 C5A  PA
CONECT      PA     4 O5A  O1A  O3A  O2A
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      O2A    2 PA  HOA2
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PDP             31
HETNAM     PDP PYRIDOXAL-5'-DIPHOSPHATE
FORMUL      PDP    C8 H11 N1 O9 P2

RESIDUE   PDQ     50
CONECT      C1     3 O2   C3   N17
CONECT      O2     1 C1
CONECT      C3     3 C1   C4   C12
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   F7   C8
CONECT      F7     1 C6
CONECT      C8     3 C6   C10  N33
CONECT      C10    3 C8   C12  C29
CONECT      C12    3 C3   C10  N13
CONECT      N13    3 C12  C15  C18
CONECT      C15    3 N13  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C1   C15  N26
CONECT      C18    4 N13  C20  C23  H18
CONECT      C20    4 C18  C23  H20 H20A
CONECT      C23    4 C18  C20  H23 H23A
CONECT      N26    3 N17 HN26 HN2A
CONECT      C29    4 C10  H29 H29A H29B
CONECT      N33    3 C8   C34  C42
CONECT      C34    4 N33  C37  H34 H34A
CONECT      C37    4 C34  C39  C45  H37
CONECT      C39    4 C37  C42  H39 H39A
CONECT      C42    4 N33  C39  H42 H42A
CONECT      C45    4 C37  C47  N51  H45
CONECT      C47    4 C45  H47 H47A H47B
CONECT      N51    3 C45 HN51 HN5A
CONECT      H4     1 C4
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H45    1 C45
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT     HN51    1 N51
CONECT     HN5A    1 N51
END   
HET    PDQ             50
HETNAM     PDQ 3-amino-7-{(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl}-1
HETNAM   2 PDQ -cyclopropyl-6-fluoro-8-methylquinazoline-2,4(1H,3H)-di
HETNAM   3 PDQ one
FORMUL      PDQ    C18 H24 F1 N5 O2

RESIDUE   PDR     39
CONECT      CL     1 C18
CONECT      C1     3 C2   N6   C7
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O23
CONECT      C5     3 C4   N6   O21
CONECT      N6     2 C1   C5
CONECT      C7     3 C1   C8   C13
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C2   C8   C20
CONECT      C10    3 C11  C14  C18
CONECT      C11    3 C10  N12  N17
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 C7   N12  C14
CONECT      C14    3 C10  C13  H14
CONECT      C15    3 C16  C18  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C11  C16
CONECT      C18    3 CL   C10  C15
CONECT      C20    4 N9   H20 H20A H20B
CONECT      O21    2 C5   C22
CONECT      C22    4 O21  H22 H22A H22B
CONECT      O23    2 C4   C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    PDR             39
HETNAM     PDR 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethox
HETNAM   2 PDR y-1-methyl-1H-pyrrolo[3,2-b]pyridine
FORMUL      PDR    C17 H15 Cl1 N4 O2

RESIDUE   PDS     61
CONECT      O14    1 C6
CONECT      C6     3 O14  N13  C2
CONECT      N13    3 C6   C12 HN13
CONECT      C12    3 N13  O20  C5
CONECT      O20    1 C12
CONECT      C2     3 C6   C5   C1
CONECT      C5     3 C12  C2   C11
CONECT      C11    3 C5   C18  C19
CONECT      C18    3 C11  C24  C23
CONECT      C24    3 C18  C29  H24
CONECT      C29    3 C24  C31  H29
CONECT      C31    3 C29  C28  H31
CONECT      C28    3 C31  C23  H28
CONECT      C23    3 C18  C28  N25
CONECT      N25    3 C23  C19 HN25
CONECT      C19    3 C11  N25  C26
CONECT      C26    4 C19 H261 H262 H263
CONECT      C1     3 C2   C3   C4
CONECT      C3     3 C1   C8   C7
CONECT      C8     3 C3   C16  H8
CONECT      C16    3 C8   C21  H16
CONECT      C7     3 C3   C15  N9
CONECT      C15    3 C7   C21  H15
CONECT      C21    3 C16  C15  H21
CONECT      N9     3 C7   C4   C17
CONECT      C4     3 C1   N9   C10
CONECT      C10    4 C4  H101 H102 H103
CONECT      C17    4 N9   C22 H171 H172
CONECT      C22    4 C17  C27 H221 H222
CONECT      C27    4 C22  N30 H271 H272
CONECT      N30    3 C27  C32  C33
CONECT      C32    4 N30 H321 H322 H323
CONECT      C33    4 N30 H331 H332 H333
CONECT     HN13    1 N13
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT     HN25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    PDS             61
HETNAM     PDS 3-{1-[3-(DIMETHYLAMINO)PROPYL]-2-METHYL-1H-INDOL-3-YL}-
HETNAM   2 PDS 4-(2-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
FORMUL      PDS    C27 H28 N4 O2

RESIDUE   PDT     13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C1     4 C2   S1   H11  H12
CONECT      S1     2 C1   HS1
CONECT      C3     4 C2   S2   H31  H32
CONECT      S2     2 C3   HS2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HS1    1 S1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HS2    1 S2
END   
HET    PDT             13
HETNAM     PDT 1,3-PROPANEDITHIOL
FORMUL      PDT    C3 H8 S2

RESIDUE   PDU     42
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2''  H2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  C5M H5B1 H5B2
CONECT      C5M    4 C5B  H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2''    1 C2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    PDU             42
HETNAM     PDU 5(1-PROPYNYL)-2'-DEOXYURIDINE-5-MONOPHOSPHATE
FORMUL      PDU    C12 H19 N2 O8 P1

RESIDUE   PDV     10
CONECT      O7     1 V2
CONECT      O3     2 V2   V1
CONECT      O6     2 V2   HO6
CONECT      O5     1 V2
CONECT      O4     2 V2   V1
CONECT      V1     4 O3   O4   O1   O2
CONECT      O1     1 V1
CONECT      O2     1 V1
CONECT      HO6    1 O6
END   
HET    PDV             10
HETNAM     PDV Divanadate ion
FORMUL      PDV    H1 O7 V2 4-

RESIDUE   PDW     20
CONECT      CM     4 OXT  HM1  HM2  HM3
CONECT      O      1 C
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CD     4 CG   N    HD2  HD3
CONECT      OXT    2 CM   C
CONECT      C      3 O    OXT  CA
CONECT      CA     4 CB   C    N    HA
CONECT      N      3 CD   CA   H
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HA     1 CA
CONECT      H      1 N
END   
HET    PDW             20
HETNAM     PDW methyl D-prolinate
FORMUL      PDW    C6 H11 N1 O2

RESIDUE   PDX     32
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O1     2 C1   HA
CONECT      O2     2 C2   S
CONECT      O3     2 C3   S'
CONECT      O4     2 C4   HB
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S    H3S
CONECT      O1X    1 S'
CONECT      O2X    1 S'
CONECT      O3X    2 S'   HO'
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      S'     4 O3   O1X  O2X  O3X
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O1
CONECT      HB     1 O4
CONECT      H6     1 O6
CONECT      H3S    1 O3S
CONECT      HO'    1 O3X
END   
HET    PDX             32
HETNAM     PDX 2,3-DI-O-SULFO-ALPHA-D-GLUCOPYRANOSE
FORMUL      PDX    C6 H12 O12 S2

RESIDUE   PDY     53
CONECT      C25    4 C26  C15  H25 H25A
CONECT      C26    4 C25  C23  H26 H26A
CONECT      C23    4 C26  N12  H23 H23A
CONECT      N12    3 C23  C22 HN12
CONECT      C22    4 N12  C15  H22 H22A
CONECT      C15    4 C25  C22  N10  H15
CONECT      N10    3 C15  C4  HN10
CONECT      C4     3 N10  C3   N6
CONECT      C3     3 C4   C14  C1
CONECT      C14    4 C3   H14 H14A H14B
CONECT      N6     2 C4   C5
CONECT      C5     3 N6   C8   N2
CONECT      C8     3 C5   C11  H8
CONECT      C11    3 C8   N7   H11
CONECT      N7     2 C11  N2
CONECT      N2     3 C5   N7   C1
CONECT      C1     3 C3   N2   N9
CONECT      N9     3 C1   C13  HN9
CONECT      C13    3 N9   C17  C18
CONECT      C17    3 C13  C20  H17
CONECT      C20    3 C17  C16  H20
CONECT      C18    3 C13  C19  H18
CONECT      C19    3 C18  C16  H19
CONECT      C16    3 C20  C19  O21
CONECT      O21    2 C16  C24
CONECT      C24    4 O21  C27  H24 H24A
CONECT      C27    4 C24  H27 H27A H27B
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN12    1 N12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H15    1 C15
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    PDY             53
HETSYN     PDY {5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]p
HETSYN   2 PDY yrimidin-7-yl)}(4-ethoxyphenyl)amine
HETNAM     PDY N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-y
HETNAM   2 PDY l]pyrazolo[1,5-a]pyrimidine-5,7-diamine
FORMUL      PDY    C20 H26 N6 O1

RESIDUE   PDZ     35
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10 CL15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  F16
CONECT      C14    4 C12  C17  H14 H14A
CONECT     CL15    1 C9
CONECT      F16    1 C13
CONECT      C17    3 C14  C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  O23
CONECT      N21    3 C20  N22 HN21
CONECT      N22    2 C17  N21
CONECT      O23    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
END   
HET    PDZ             35
HETNAM     PDZ 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-on
HETNAM   2 PDZ e
FORMUL      PDZ    C17 H12 Cl1 F1 N2 O2

RESIDUE   PE0     17
CONECT      C1     3 C4   C2   N4
CONECT      C4     3 C1   O4   N2
CONECT      O4     1 C4
CONECT      N2     3 C4   C3   HN2
CONECT      C3     3 N2   N6   N1
CONECT      N6     3 C3  HN61 HN62
CONECT      N1     2 C3   C2
CONECT      C2     3 C1   N1   N3
CONECT      N3     2 C2   C6
CONECT      C6     3 N3   C5   H6
CONECT      C5     3 C6   N4   H5
CONECT      N4     2 C1   C5
CONECT      HN2    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H6     1 C6
CONECT      H5     1 C5
END   
HET    PE0             17
HETNAM     PE0 PTERINE
FORMUL      PE0    C6 H5 N5 O1

RESIDUE   PE1     49
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N      3 C4A  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HB
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   CE  HD1C HD2C
CONECT      CE     4 CD   NZ  HE1C HE2C
CONECT      OXT    1 C
CONECT      NZ     3 CE  HZ1N HZ2N
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3     1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H      1 N
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HB     1 O
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HE1C    1 CE
CONECT     HE2C    1 CE
CONECT     HZ1N    1 NZ
CONECT     HZ2N    1 NZ
END   
HET    PE1             49
HETSYN     PE1 PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PE1 N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID
HETNAM   2 PE1 IN-4-YL}METHYL)-L-LYSINE
FORMUL      PE1    C14 H24 N3 O7 P1

RESIDUE   PE2     33
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 O4'  C2' H4'1 H4'2
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 O3'  C2' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C4'  C3'  C12  H2'
CONECT      C12    4 C2'  C1' H121 H122
CONECT      C1'    4 C12  N9  H1'1 H1'2
CONECT      N9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HO4'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    PE2             33
HETNAM     PE2 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE
FORMUL      PE2    C10 H15 N5 O3

RESIDUE   PE3    101
CONECT      O43    2 C42  H43
CONECT      C42    4 O43  C41 H421 H422
CONECT      C41    4 C42  O40 H411 H412
CONECT      O40    2 C41  C39
CONECT      C39    4 O40  C38 H391 H392
CONECT      C38    4 C39  O37 H381 H382
CONECT      O37    2 C38  C36
CONECT      C36    4 O37  C35 H361 H362
CONECT      C35    4 C36  O34 H351 H352
CONECT      O34    2 C35  C33
CONECT      C33    4 O34  C32 H331 H332
CONECT      C32    4 C33  O31 H321 H322
CONECT      O31    2 C32  C30
CONECT      C30    4 O31  C29 H301 H302
CONECT      C29    4 C30  O28 H291 H292
CONECT      O28    2 C29  C27
CONECT      C27    4 O28  C26 H271 H272
CONECT      C26    4 C27  O25 H261 H262
CONECT      O25    2 C26  C24
CONECT      C24    4 O25  C23 H241 H242
CONECT      C23    4 C24  O22 H231 H232
CONECT      O22    2 C23  C21
CONECT      C21    4 O22  C20 H211 H212
CONECT      C20    4 C21  O19 H201 H202
CONECT      O19    2 C20  C18
CONECT      C18    4 O19  C17 H181 H182
CONECT      C17    4 C18  O16 H171 H172
CONECT      O16    2 C17  C15
CONECT      C15    4 O16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C12
CONECT      C12    4 O13  C11 H121 H122
CONECT      C11    4 C12  O10 H111 H112
CONECT      O10    2 C11  C9
CONECT      C9     4 O10  C8   H91  H92
CONECT      C8     4 C9   O7   H81  H82
CONECT      O7     2 C8   C6
CONECT      C6     4 O7   C5   H61  H62
CONECT      C5     4 C6   O4   H51  H52
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   O1   H21  H22
CONECT      O1     2 C2   HO1
CONECT      H43    1 O43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    PE3            101
HETSYN     PE3 POLYETHYLENE GLYCOL
HETNAM     PE3 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRAC
HETNAM   2 PE3 ONTANE-1,41-DIOL
FORMUL      PE3    C28 H58 O15

RESIDUE   PE4     58
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     4 O5   C10  H91  H92
CONECT      C10    4 C9   O6  H101 H102
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12 H111 H112
CONECT      C12    4 C11  O7  H121 H122
CONECT      O7     2 C12  C13
CONECT      C13    4 O7   C14 H131 H132
CONECT      C14    4 C13  O8  H141 H142
CONECT      O8     2 C14  C15
CONECT      C15    4 O8   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PE4             58
HETSYN     PE4 POLYETHYLENE GLYCOL PEG4000
HETNAM     PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHO
HETNAM   2 PE4 XY)-ETHOXY]-ETHOXY}-ETHANOL
FORMUL      PE4    C16 H34 O8

RESIDUE   PE5     65
CONECT      C48    4 C50 H481 H482 H483
CONECT      C50    4 C48  O1  H501 H502
CONECT      O1     2 C50  C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51 H52A
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     4 O5   C10  H91  H92
CONECT      C10    4 C9   O6  H101 H102
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12 H111 H112
CONECT      C12    4 C11  O7  H121 H122
CONECT      O7     2 C12  C13
CONECT      C13    4 O7   C14 H131 H132
CONECT      C14    4 C13  O8  H141 H142
CONECT      O8     2 C14  C15
CONECT      C15    4 O8   C16 H151 H152
CONECT      C16    4 C15  O52 H161 H162
CONECT      O52    2 C16  H52
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H52    1 O52
END   
HET    PE5             65
HETSYN     PE5 2-(2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-E
HETSYN   2 PE5 THOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, POLYETHYLENE GL
HETSYN   3 PE5 YCOL PEG400
HETNAM     PE5 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL
FORMUL      PE5    C18 H38 O9

RESIDUE   PE6     50
CONECT      C3     4 O2   C4   H31  H32
CONECT      O2     2 C3   P1
CONECT      P1     4 O2   OP1  OP2  OP3
CONECT      OP1    1 P1
CONECT      OP2    2 P1  HOP2
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      O20    2 C19  H20
CONECT      C19    4 O20  C18 H191 H192
CONECT      C18    4 C19  O17 H181 H182
CONECT      O17    2 C18  C16
CONECT      C16    4 O17  C15 H161 H162
CONECT      C15    4 C16  O14 H151 H152
CONECT      O14    2 C15  C13
CONECT      C13    4 O14  C12 H131 H132
CONECT      C12    4 O11  C13 H121 H122
CONECT      OP3    2 P1  HOP3
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP2    1 OP2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 O20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HOP3    1 OP3
END   
HET    PE6             50
HETNAM     PE6 PHOSPHORYL-HEXAETHYLENE GLYCOL
FORMUL      PE6    C12 H27 O10 P1

RESIDUE   PE7     52
CONECT      S1     2 C2   HS
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  HO2
CONECT      HS     1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HO2    1 O22
END   
HET    PE7             52
HETNAM     PE7 1-DEOXY-1-THIO-HEPTAETHYLENE GLYCOL
FORMUL      PE7    C14 H30 O7 S1

RESIDUE   PE8     59
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    PE8             59
HETNAM     PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL
FORMUL      PE8    C16 H34 O9

RESIDUE   PE9     18
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAC    4 CAA  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAF HAE1 HAE2
CONECT      CAF    4 CAE  CAD HAF1 HAF2
CONECT      CAD    4 CAF  OAB HAD1 HAD2
CONECT      OAB    2 CAD  HAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAB    1 OAB
END   
HET    PE9             18
HETNAM     PE9 PENTAN-1-OL
FORMUL      PE9    C5 H12 O1

RESIDUE   PEA     21
CONECT      C1'    3 C6'  C2'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 C2   N    H11  H12
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    PEA             21
HETNAM     PEA 2-PHENYLETHYLAMINE
FORMUL      PEA    C8 H12 N1 1+

RESIDUE   PEB     83
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     3 C1C  C4C  HNC
CONECT      C1C    3 NC   C2C  CHB
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC HOC2
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  CBD HAD1
CONECT      CBD    3 CAD HBD1 HBD2
CONECT      OD     1 C4D
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    4 C1A  C3A  CMA H2A1
CONECT      C3A    4 C2A  C4A  CAA H3A1
CONECT      C4A    3 NA   C3A  CHA
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      OA     1 C1A
CONECT      CHA    3 C4A  C1B HHA1
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      NB     2 C1B  C4B
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C1C  C4B HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB HOB2
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT      HNC    1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HOC2    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      HNA    1 NA
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HHA1    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HOB2    1 O2B
END   
HET    PEB             83
HETNAM     PEB PHYCOERYTHROBILIN
FORMUL      PEB    C33 H40 N4 O6

RESIDUE   PEC     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   C1
CONECT      C1     4 SD   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      HXT    1 OXT
END   
HET    PEC             30
HETNAM     PEC S,S-PENTYLTHIOCYSTEINE
FORMUL      PEC    C8 H17 N1 O2 S2

RESIDUE   PED     25
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C1'    4 C2' H1'1 H1'2 H1'3
CONECT      O3'    2 C3'  H3T
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT      H3'    1 C3'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H3T    1 O3'
END   
HET    PED             25
HETSYN     PED OPEN FORM OF 1'-2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
HETNAM     PED PENTANE-3,4-DIOL-5-PHOSPHATE
FORMUL      PED    C5 H13 O6 P1

RESIDUE   PEE    134
CONECT      C2     4 C1   C3   O2   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      N      4 C5   HN1  HN2  HN3
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46 H471 H472 H473
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    2 P    HO1
CONECT      O2P    1 P
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
xxCONECT      HO1    1 O1P
END   
HET    PEE            134
HETSYN     PEE D-GLYCEROL-1-[(2-AMINO-ETHYL)PHOSPHATE]-2,3-DIOCTADECAN
HETSYN   2 PEE OATE, 2,3-DIOCTADECANOYL-GLYCEROL-1-[(2-AMINO-ETHYL)PHO
HETSYN   3 PEE SPHATE]
HETNAM     PEE PHOSPHATIDYLETHANOLAMINE
FORMUL      PEE    C41 H83 N1 O8 P1 1+

RESIDUE   PEF    121
CONECT      C2     4 C1   C3   O2   H21
CONECT      C1     4 C2   O3P  H11  H12
CONECT      N      3 C5   HN1  HN2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 N    C4   H51  H52
CONECT      C10    3 C11  O4   O2
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C11  C13 H122 H121
CONECT      C13    4 C12  C14 H132 H131
CONECT      C14    4 C13  C15 H142 H141
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19 H182 H181
CONECT      C19    4 C18  C20 H192 H191
CONECT      C20    4 C19  C21 H202 H201
CONECT      C21    4 C20  C22 H212 H211
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24 H252 H251 H253
CONECT      C30    3 C31  O5   O3
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32  C34 H332 H331
CONECT      C34    4 C33  C35 H342 H341
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C35  C37 H362 H361
CONECT      C37    4 C36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    4 C38  C40 H392 H391
CONECT      C40    4 C39  C41 H402 H401
CONECT      C41    4 C40  C42 H412 H411
CONECT      C42    4 C41  C43 H422 H421
CONECT      C43    4 C42  C44 H432 H431
CONECT      C44    4 C43  C45 H442 H441
CONECT      C45    4 C44 H452 H451 H453
CONECT      O4     1 C10
CONECT      O5     1 C30
CONECT      O2     2 C2   C10
CONECT      O3     2 C3   C30
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT     H202    1 C20
CONECT     H201    1 C20
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H253    1 C25
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT     H392    1 C39
CONECT     H391    1 C39
CONECT     H402    1 C40
CONECT     H401    1 C40
CONECT     H412    1 C41
CONECT     H411    1 C41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H432    1 C43
CONECT     H431    1 C43
CONECT     H442    1 C44
CONECT     H441    1 C44
CONECT     H452    1 C45
CONECT     H451    1 C45
CONECT     H453    1 C45
xxCONECT     HOP2    1 O2P
END   
HET    PEF            121
HETSYN     PEF 3-[AMINOETHYLPHOSPHORYL]-[1,2-DI-PALMITOYL]-SN-GLYCEROL
HETNAM     PEF DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEF    C37 H74 N1 O8 P1

RESIDUE   PEG     17
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O4   H41  H42
CONECT      O4     2 C4   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
END   
HET    PEG             17
HETNAM     PEG DI(HYDROXYETHYL)ETHER
FORMUL      PEG    C4 H10 O3

RESIDUE   PEH    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C12  HN1  HN2
CONECT      O11    2 P    C1
CONECT      O12    2 P    C11
CONECT      O13    2 P    HPO
CONECT      O14    1 P
CONECT      C11    4 O12  C12 H111 H112
CONECT      C12    4 N    C11 H121 H122
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C3A H391 H392
CONECT      C3A    4 C39  C3B H3A1 H3A2
CONECT      C3B    4 C3A  C3C H3B1 H3B2
CONECT      C3C    4 C3B  C3D H3C1 H3C2
CONECT      C3D    4 C3C  C3E H3D1 H3D2
CONECT      C3E    4 C3D  C3F H3E1 H3E2
CONECT      C3F    4 C3E  C3G H3F1 H3F2
CONECT      C3G    4 C3F  C3H H3G1 H3G2
CONECT      C3H    4 C3G  C3I H3H1 H3H2
CONECT      C3I    4 C3H H3I1 H3I2 H3I3
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C2A H291 H292
CONECT      C2A    4 C29  C2B H2A1 H2A2
CONECT      C2B    4 C2A  C2C H2B1 H2B2
CONECT      C2C    4 C2B  C2D H2C1 H2C2
CONECT      C2D    4 C2C  C2E H2D1 H2D2
CONECT      C2E    4 C2D  C2F H2E1 H2E2
CONECT      C2F    4 C2E  C2G H2F1 H2F2
CONECT      C2G    4 C2F  C2H H2G1 H2G2
CONECT      C2H    4 C2G  C2I H2H1 H2H2
CONECT      C2I    4 C2H H2I1 H2I2 H2I3
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      HPO    1 O13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT     H3H1    1 C3H
CONECT     H3H2    1 C3H
CONECT     H3I1    1 C3I
CONECT     H3I2    1 C3I
CONECT     H3I3    1 C3I
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H2F1    1 C2F
CONECT     H2F2    1 C2F
CONECT     H2G1    1 C2G
CONECT     H2G2    1 C2G
CONECT     H2H1    1 C2H
CONECT     H2H2    1 C2H
CONECT     H2I1    1 C2I
CONECT     H2I2    1 C2I
CONECT     H2I3    1 C2I
END   
HET    PEH            133
HETNAM     PEH DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOLAMINE
FORMUL      PEH    C41 H82 N1 O8 P1

RESIDUE   PEI     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO1    1 O1
END   
HET    PEI             17
HETSYN     PEI N-VALERIC ACID
HETNAM     PEI PENTANOIC ACID
FORMUL      PEI    C5 H10 O2

RESIDUE   PEJ      5
CONECT      I      4 O1   O2   O3   O4
CONECT      O1     1 I
CONECT      O2     1 I
CONECT      O3     1 I
CONECT      O4     1 I
END   
HET    PEJ              5
HETNAM     PEJ PERIODATE
FORMUL      PEJ    I1 O4 1-

RESIDUE   PEK    131
CONECT      P      4 O11  O12  O13  O14
CONECT      N      3 C05  HN1  HN2
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 N    C04 H051 H052
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C21
CONECT      O04    1 C21
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    2 P    H13
CONECT      O14    1 P
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 O03  O04  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
xxCONECT      H13    1 O13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    PEK            131
HETSYN     PEK PHOSPHATIDYLETHANOLAMINE, 2-ARACHIDONOYL-1-STEAROYL-SN-
HETSYN   2 PEK GLYCEROL-3-PHOSPHOETHANOLAMINE
HETNAM     PEK (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(ST
HETNAM   2 PEK EAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-
HETNAM   3 PEK TETRAENOATE
FORMUL      PEK    C43 H78 N1 O8 P1

RESIDUE   PEL     19
CONECT      C1'    3 C2'  C6'  CA
CONECT      C2'    3 C1'  C3'  H2
CONECT      C3'    3 C2'  C4'  H3
CONECT      C4'    3 C3'  C5'  H4
CONECT      C5'    3 C4'  C6'  H5
CONECT      C6'    3 C1'  C5'  H6
CONECT      CA     4 C1'  C    HA1  HA2
CONECT      C      4 CA   OXT  H11  H12
CONECT      OXT    2 C    HXT
CONECT      H2     1 C2'
CONECT      H3     1 C3'
CONECT      H4     1 C4'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H11    1 C
CONECT      H12    1 C
CONECT      HXT    1 OXT
END   
HET    PEL             19
HETNAM     PEL 2-PHENYL-ETHANOL
FORMUL      PEL    C8 H10 O1

RESIDUE   PEM     45
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   HC6
CONECT      CL     1 C4
CONECT      C7     3 C1   O1   N1
CONECT      O1     1 C7
CONECT      N1     3 C7   C8   HN1
CONECT      C8     4 N1   C9  HC81 HC82
CONECT      C9     4 C8   C13 HC91 HC92
CONECT      C10    3 C11  C15  O2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O2     2 C10  C16
CONECT      C16    4 O2   C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    3 C16  O3   O4
CONECT      O3     2 C19  HO3
CONECT      O4     1 C19
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      HC6    1 C6
CONECT      HN1    1 N1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
END   
HET    PEM             45
HETNAM     PEM 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIO
HETNAM   2 PEM NIC ACID
FORMUL      PEM    C19 H20 Cl1 N1 O4

RESIDUE   PEO      4
CONECT      O1     2 O2   HO1
CONECT      O2     2 O1   HO2
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PEO              4
HETNAM     PEO HYDROGEN PEROXIDE
FORMUL      PEO    H2 O2

RESIDUE   PEP     15
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   H31  H32
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PEP             15
HETNAM     PEP PHOSPHOENOLPYRUVATE
FORMUL      PEP    C3 H5 O6 P1

RESIDUE   PEQ     17
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1   HO2
CONECT      C2     4 C1   C3   O2   H21
CONECT      C3     4 C2   H31  H32  H33
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HO2    1 O2'
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PEQ             17
HETNAM     PEQ L-PHOSPHOLACTATE
FORMUL      PEQ    C3 H7 O6 P1

RESIDUE   PER      2
CONECT      O1     1 O2
CONECT      O2     1 O1
END   
HET    PER              2
HETNAM     PER PEROXIDE ION
FORMUL      PER    O2 2-

RESIDUE   PET     47
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      CA     4 CB   O1   HA1  HA2
CONECT      CB     4 CA   O2   HB1  HB2
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      CA'    4 CB'  O1' HA'1 HA'2
CONECT      CB'    4 CA'  O2  HB'1 HB'2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N1'    2 C7' HN1'
CONECT      N2'    3 C7' HN'1 HN'2
CONECT      O1     2 C1   CA
CONECT      O1'    2 C1'  CA'
CONECT      O2     2 CB   CB'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN1'    1 N1'
CONECT     HN'1    1 N2'
CONECT     HN'2    1 N2'
END   
HET    PET             47
HETNAM     PET 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE
FORMUL      PET    C18 H22 N4 O3

RESIDUE   PEU    195
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    4 OAB  CAD HAC1 HAC2
CONECT      CAD    4 CAC  OAE HAD1 HAD2
CONECT      OAE    2 CAD  CAF
CONECT      CAF    4 OAE  CAG HAF1 HAF2
CONECT      CAG    4 CAF  OAH HAG1 HAG2
CONECT      OAH    2 CAG  CAI
CONECT      CAI    4 OAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  OAK HAJ1 HAJ2
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  OAN HAM1 HAM2
CONECT      OAN    2 CAM  CAO
CONECT      CAO    4 OAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  OAQ HAP1 HAP2
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  OAT HAS1 HAS2
CONECT      OAT    2 CAS  CAU
CONECT      CAU    4 OAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  OAW HAV1 HAV2
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  OAZ HAY1 HAY2
CONECT      OAZ    2 CAY  CBA
CONECT      CBA    4 OAZ  CBB HBA1 HBA2
CONECT      CBB    4 CBA  OBC HBB1 HBB2
CONECT      OBC    2 CBB  CCG
CONECT      CCG    4 OBC  CCF HCG1 HCG2
CONECT      CCF    4 CCG  OCE HCF1 HCF2
CONECT      OCE    2 CCF  CCD
CONECT      CCD    4 OCE  CCC HCD1 HCD2
CONECT      CCC    4 CCD  OCB HCC1 HCC2
CONECT      OCB    2 CCC  CCA
CONECT      CCA    4 OCB  CBZ HCA1 HCA2
CONECT      CBZ    4 CCA  OBY HBZ1 HBZ2
CONECT      OBY    2 CBZ  CBX
CONECT      CBX    4 OBY  CBW HBX1 HBX2
CONECT      CBW    4 CBX  OBV HBW1 HBW2
CONECT      OBV    2 CBW  CBU
CONECT      CBU    4 OBV  CBT HBU1 HBU2
CONECT      CBT    4 CBU  OBS HBT1 HBT2
CONECT      OBS    2 CBT  CBR
CONECT      CBR    4 OBS  CBQ HBR1 HBR2
CONECT      CBQ    4 CBR  OBP HBQ1 HBQ2
CONECT      OBP    2 CBQ  CBO
CONECT      CBO    4 OBP  CBN HBO1 HBO2
CONECT      CBN    4 CBO  OBM HBN1 HBN2
CONECT      OBM    2 CBN  CBL
CONECT      CBL    4 OBM  CBK HBL1 HBL2
CONECT      CBK    4 CBL  OBJ HBK1 HBK2
CONECT      OBJ    2 CBK  CBI
CONECT      CBI    4 OBJ  CBH HBI1 HBI2
CONECT      CBH    4 CBI  OBG HBH1 HBH2
CONECT      OBG    2 CBH  CBF
CONECT      CBF    4 OBG  CBE HBF1 HBF2
CONECT      CBE    4 CBF  OBD HBE1 HBE2
CONECT      OBD    2 CBE  CCH
CONECT      CCH    4 OBD  CCI HCH1 HCH2
CONECT      CCI    4 CCH  OCJ HCI1 HCI2
CONECT      OCJ    2 CCI  CCK
CONECT      CCK    4 OCJ  CCL HCK1 HCK2
CONECT      CCL    4 CCK  OCM HCL1 HCL2
CONECT      OCM    2 CCL  CCN
CONECT      CCN    4 OCM  CCO HCN1 HCN2
CONECT      CCO    4 CCN  OCP HCO1 HCO2
CONECT      OCP    2 CCO  CCQ
CONECT      CCQ    4 OCP  CCR HCQ1 HCQ2
CONECT      CCR    4 CCQ  OCS HCR1 HCR2
CONECT      OCS    2 CCR  CCT
CONECT      CCT    4 OCS  CCU HCT1 HCT2
CONECT      CCU    4 CCT  OCV HCU1 HCU2
CONECT      OCV    2 CCU  CCW
CONECT      CCW    4 OCV  CCX HCW1 HCW2
CONECT      CCX    4 CCW  OCY HCX1 HCX2
CONECT      OCY    2 CCX  CCZ
CONECT      CCZ    4 OCY  CDA HCZ1 HCZ2
CONECT      CDA    4 CCZ  ODB HDA1 HDA2
CONECT      ODB    2 CDA  CDC
CONECT      CDC    4 ODB  CDD HDC1 HDC2
CONECT      CDD    4 CDC  ODE HDD1 HDD2
CONECT      ODE    2 CDD  HDE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HCG1    1 CCG
CONECT     HCG2    1 CCG
CONECT     HCF1    1 CCF
CONECT     HCF2    1 CCF
CONECT     HCD1    1 CCD
CONECT     HCD2    1 CCD
CONECT     HCC1    1 CCC
CONECT     HCC2    1 CCC
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBQ1    1 CBQ
CONECT     HBQ2    1 CBQ
CONECT     HBO1    1 CBO
CONECT     HBO2    1 CBO
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HCH1    1 CCH
CONECT     HCH2    1 CCH
CONECT     HCI1    1 CCI
CONECT     HCI2    1 CCI
CONECT     HCK1    1 CCK
CONECT     HCK2    1 CCK
CONECT     HCL1    1 CCL
CONECT     HCL2    1 CCL
CONECT     HCN1    1 CCN
CONECT     HCN2    1 CCN
CONECT     HCO1    1 CCO
CONECT     HCO2    1 CCO
CONECT     HCQ1    1 CCQ
CONECT     HCQ2    1 CCQ
CONECT     HCR1    1 CCR
CONECT     HCR2    1 CCR
CONECT     HCT1    1 CCT
CONECT     HCT2    1 CCT
CONECT     HCU1    1 CCU
CONECT     HCU2    1 CCU
CONECT     HCW1    1 CCW
CONECT     HCW2    1 CCW
CONECT     HCX1    1 CCX
CONECT     HCX2    1 CCX
CONECT     HCZ1    1 CCZ
CONECT     HCZ2    1 CCZ
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT     HDC1    1 CDC
CONECT     HDC2    1 CDC
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
CONECT      HDE    1 ODE
END   
HET    PEU            195
HETSYN     PEU PEG 8000
HETNAM     PEU 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,5
HETNAM   2 PEU 9,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL
FORMUL      PEU    C55 H112 O28

RESIDUE   PEV    127
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5  HN61 HN62
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PEV            127
HETSYN     PEV PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-OLEOYL-SN-GLYCE
HETSYN   2 PEV RO-3-PHOSPHOETHANOLAMINE
HETNAM     PEV (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA
HETNAM   2 PEV LMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PEV    C39 H78 N1 O8 P1

RESIDUE   PEW    127
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5  HN61 HN62
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PEW            127
HETSYN     PEW DIBROMINATED PHOSPHATIDYLETHANOLAMINE; 1-PALMITOYL-2-ST
HETSYN   2 PEW EAROYL(9,10-DIBROMO)-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
HETNAM     PEW (1R)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PA
HETNAM   2 PEW LMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-DIBROMOOCTADECANO
HETNAM   3 PEW ATE
FORMUL      PEW    C39 H76 Br2 N1 O8 P1

RESIDUE   PEX     84
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O8
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O6   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   C4
CONECT      C4     3 O4   O5   C5
CONECT      O5     1 C4
CONECT      C5     4 C4   C6   H6   H7
CONECT      C6     4 C5   C7   H8   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  H22  H23  H24
CONECT      O6     2 C2   C14
CONECT      C14    3 O6   O7   C15
CONECT      O7     1 C14
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  H41  H42  H43
CONECT      O8     2 P1   C24
CONECT      C24    4 O8   C25  H44  H45
CONECT      C25    4 C24  N1   H46  H47
CONECT      N1     3 C25  H48  H49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 N1
CONECT      H49    1 N1
END   
HET    PEX             84
HETNAM     PEX 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
FORMUL      PEX    C25 H49 N1 O8 P1 1-

RESIDUE   PEY     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C8   C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    PEY             24
HETNAM     PEY PHENANTHRENE
FORMUL      PEY    C14 H10

RESIDUE   PEZ     20
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2'  C2
CONECT      O2'    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      HO1    1 O1
CONECT      H2     1 C2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    PEZ             20
HETNAM     PEZ 2-(PHOSPHONOOXY)BUTANOIC ACID
FORMUL      PEZ    C4 H9 O6 P1

RESIDUE    PF     28
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  H9
CONECT      N10    3 C11  C14  H10
CONECT      C11    3 C4   N10  C13
CONECT      C12    3 C8   C9   C14
CONECT      C13    3 C1   C9   C11
CONECT      C14    3 C5   N10  C12
CONECT      N15    3 C3  H151 H152
CONECT      N16    3 C6  H161 H162
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H161    1 N16
CONECT     H162    1 N16
END   
HET    PF              28
HETNAM     PF  PROFLAVINE
FORMUL      PF     C13 H12 N3 1+

RESIDUE   PF0     19
CONECT      C1     3 C2   C6   H36
CONECT      C2     3 C1   C3   H37
CONECT      C3     3 C2   C4   H38
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   O2
CONECT      C7     4 C5   H32  H33  H34
CONECT      C8     3 C4   O1   O3
CONECT      O1     2 C8   H31
CONECT      O2     2 C6   H23
CONECT      O3     1 C8
CONECT      H36    1 C1
CONECT      H37    1 C2
CONECT      H38    1 C3
CONECT      H32    1 C7
CONECT      H33    1 C7
CONECT      H34    1 C7
CONECT      H31    1 O1
CONECT      H23    1 O2
END   
HET    PF0             19
HETNAM     PF0 3-hydroxy-2-methylbenzoic acid
FORMUL      PF0    C8 H8 O3

RESIDUE   PF1     29
CONECT      OAD    2 CAG HOAD
CONECT      CAG    4 OAD  CAH HAG1 HAG2
CONECT      CAH    4 CAG  NAO HAH1 HAH2
CONECT      NAO    3 CAH  CAE  CAI
CONECT      CAE    3 NAO  OAC  HAE
CONECT      OAC    1 CAE
CONECT      CAI    4 NAO  C5  HAI1 HAI2
CONECT      C5     3 CAI  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   CAA  N3
CONECT      CAA    4 C2  HAA1 HAA2 HAA3
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAB
CONECT      NAB    3 C4  HAB1 HAB2
CONECT     HOAD    1 OAD
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAE    1 CAE
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      H6     1 C6
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    PF1             29
HETNAM     PF1 N-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-N-(2-HYDROXY
HETNAM   2 PF1 ETHYL)FORMAMIDE
FORMUL      PF1    C9 H14 N4 O2

RESIDUE   PF2     50
CONECT      F26    1 C11
CONECT      C11    4 F26  F25  C10  C12
CONECT      F25    1 C11
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  N8   H9   H9A
CONECT      C12    4 C11  N8   H12 H12A
CONECT      N8     3 C9   C12  C6
CONECT      C6     3 N8   O7   C4
CONECT      O7     1 C6
CONECT      C4     4 C6   N3   C5   H4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     4 N3   C1   H2   H2A
CONECT      C5     4 C4   C1   H5   H5A
CONECT      C1     4 C2   C5   N13  H1
CONECT      N13    3 C1   C18  C14
CONECT      C18    4 N13  C17  H18 H18A
CONECT      C17    4 C18  N16  H17 H17A
CONECT      N16    3 C17  C15  C19
CONECT      C15    4 N16  C14  H15 H15A
CONECT      C14    4 N13  C15  H14 H14A
CONECT      C19    3 N16  N23  N20
CONECT      N23    2 C19  C24
CONECT      C24    3 N23  C22  H24
CONECT      C22    3 C24  C21  H22
CONECT      C21    3 C22  N20  H21
CONECT      N20    2 C19  C21
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H4     1 C4
CONECT      HN3    1 N3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1     1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    PF2             50
HETNAM     PF2 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]
HETNAM   2 PF2 pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
FORMUL      PF2    C17 H24 F2 N6 O1

RESIDUE   PF3     51
CONECT      S1     2 C1   C4
CONECT      C1     3 S1   C2   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 S1   C3   H4
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C8   C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N1   H13
CONECT      N1     2 C13  C14
CONECT      C14    3 N1   C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C16    3 C1   O1   N2
CONECT      O1     1 C16
CONECT      N2     3 C16  C17  HA
CONECT      C17    4 N2   C18  C20  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  O2   O3
CONECT      O2     1 C19
CONECT      O3     2 C19  H3
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HA     1 N2
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H3     1 O3
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    PF3             51
HETSYN     PF3 PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIE
HETSYN   2 PF3 N-2-YL]CARBONYL}AMINO)PROPANOIC ACID
HETNAM     PF3 (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMI
HETNAM   2 PF3 DO)(PHENYL)PROPANOIC ACID
FORMUL      PF3    C25 H20 N2 O3 S1

RESIDUE   PF4     44
CONECT      C7     3 C3   C12  H7
CONECT      C9     3 N6   C14  N4
CONECT      C13    3 C8   C17  H13
CONECT      C20    3 C16  O24  C15
CONECT      C8     3 C13  C3   H8
CONECT      C18    3 C14  C22  H18
CONECT      C16    3 C20  C11  H16
CONECT      C26    4 O24  H26 H26A H26B
CONECT      O24    2 C20  C26
CONECT      C15    3 C20  C10  H15
CONECT      C10    3 C15  C5   H10
CONECT      C11    3 C16  C5   H11
CONECT      C5     3 C10  C11  C2
CONECT      C2     3 C5   N6   C1
CONECT      N6     3 C9   C2   HN6
CONECT      C14    3 C9   C18  S19
CONECT      S19    2 C14  C23
CONECT      C23    3 S19  C22  H23
CONECT      C22    3 C18  C23  H22
CONECT      N4     2 C9   C1
CONECT      C1     3 C2   N4   C3
CONECT      C3     3 C7   C8   C1
CONECT      C12    3 C7   C17  H12
CONECT      C17    3 C13  C12  O21
CONECT      O21    2 C17  C25
CONECT      C25    4 O21  H25 H25A H25B
CONECT      H7     1 C7
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H15    1 C15
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      HN6    1 N6
END   
HET    PF4             44
HETNAM     PF4 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
FORMUL      PF4    C21 H18 N2 O2 S1

RESIDUE   PF5     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   FD1  CE1
CONECT      FD1    1 CD1
CONECT      CD2    3 CG   FD2  CE2
CONECT      FD2    1 CD2
CONECT      CE1    3 CD1  FE1  CZ
CONECT      FE1    1 CE1
CONECT      CE2    3 CD2  FE2  CZ
CONECT      FE2    1 CE2
CONECT      CZ     3 CE1  CE2  FZ
CONECT      FZ     1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PF5             23
HETSYN     PF5 FLUORINATED PHENYLALANINE
HETNAM     PF5 2,3,4,5,6-PENTAFLUORO-L-PHENYLALANINE
FORMUL      PF5    C9 H6 F5 N1 O2

RESIDUE   PF6     50
CONECT      C7     3 C11  C3   H7
CONECT      C6     3 C2   N9   H6
CONECT      C13    3 C16  C10  H13
CONECT      C20    4 C21  O18  H20 H20A
CONECT      C21    3 C20  C23  N22
CONECT      C8     3 C12  C3   H8
CONECT      C16    3 C13  N19  H16
CONECT      C26    3 C28  C25  C24
CONECT      C29    3 C30  C27  H29
CONECT      C30    3 C29  C28  H30
CONECT      C28    3 C26  C30  H28
CONECT      C25    3 C26  C23  H25
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C26  C27  N22
CONECT      C27    3 C29  C24  H27
CONECT      N22    2 C21  C24
CONECT      O18    2 C20  C15
CONECT      C15    3 O18  C12  C11
CONECT      C12    3 C8   C15  H12
CONECT      C11    3 C7   C15  H11
CONECT      C3     3 C7   C8   C1
CONECT      C1     3 C3   C2   N4
CONECT      C2     3 C6   C1   C5
CONECT      N9     3 C6   N4   HN9
CONECT      N4     2 C1   N9
CONECT      C5     4 C2   C10  H5   H5A
CONECT      C10    3 C13  C5   C14
CONECT      N19    2 C16  C17
CONECT      C17    3 N19  C14  H17
CONECT      C14    3 C10  C17  H14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H28    1 C28
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      HN9    1 N9
END   
HET    PF6             50
HETNAM     PF6 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}m
HETNAM   2 PF6 ethyl)quinoline
FORMUL      PF6    C25 H20 N4 O1

RESIDUE   PF7     38
CONECT      O19    1 C18
CONECT      C18    3 O19  N15  OXT
CONECT      N15    3 C18  C16  C14
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C12 H171 H172
CONECT      C12    4 C17  C13  C11  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 N15  C13 H141 H142
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     3 C11  C10  C8
CONECT      C10    3 C9   C3   H10
CONECT      C3     3 C10  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   N7
CONECT      N7     2 C2   C8
CONECT      C8     3 C9   N7   H8
CONECT      OXT    2 C18  HOT
CONECT      HOT    1 OXT
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    PF7             38
HETNAM     PF7 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid
FORMUL      PF7    C16 H18 N2 O2

RESIDUE   PF8     47
CONECT      C7     3 C12  C3   H7
CONECT      C6     3 C2   N9   H6
CONECT      C13    3 C8   C16  H13
CONECT      C20    3 C19  N21  C22
CONECT      C8     3 C13  C3   H8
CONECT      C16    3 C13  O18  C12
CONECT      C19    4 C20  O18  H19 H19A
CONECT      C26    3 C28  C23  H26
CONECT      C29    3 C28  C27  H29
CONECT      C28    3 C26  C29  H28
CONECT      C23    3 C26  N21  C25
CONECT      N21    2 C20  C23
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C23  C27  C24
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C20  C24  H22
CONECT      O18    2 C16  C19
CONECT      C12    3 C7   C16  H12
CONECT      C3     3 C7   C8   C1
CONECT      C1     3 C3   C2   N4
CONECT      C2     3 C6   C1   C5
CONECT      N9     3 C6   N4   HN9
CONECT      N4     2 C1   N9
CONECT      C5     3 C2   C11  C10
CONECT      C11    3 C5   C15  H11
CONECT      C15    3 C11  N17  H15
CONECT      N17    2 C15  C14
CONECT      C14    3 N17  C10  H14
CONECT      C10    3 C5   C14  H10
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      HN9    1 N9
END   
HET    PF8             47
HETNAM     PF8 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}qu
HETNAM   2 PF8 inoline
FORMUL      PF8    C24 H18 N4 O1

RESIDUE   PF9     50
CONECT      C4     3 C8   C1   H4
CONECT      C7     3 C11  C3   H7
CONECT      C6     3 C2   C10  H6
CONECT      C9     3 N12  C5   H9
CONECT      C20    3 C18  C19  C22
CONECT      C21    3 C18  C23  H21
CONECT      C8     3 C4   C11  H8
CONECT      C18    3 C20  C21  N16
CONECT      C19    3 C20  C17  H19
CONECT      C26    3 C27  C2   C25
CONECT      C30    4 N28  H30 H30A H30B
CONECT      N28    3 C30  C27  N29
CONECT      C27    3 C26  N28  H27
CONECT      C2     3 C6   C26  C5
CONECT      C10    3 C6   N12  H10
CONECT      N12    2 C9   C10
CONECT      C5     3 C9   C2   H5
CONECT      N29    2 N28  C25
CONECT      C25    3 C26  N29  C1
CONECT      C1     3 C4   C25  C3
CONECT      C11    3 C7   C8   O13
CONECT      C3     3 C7   C1   H3
CONECT      O13    2 C11  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    3 C14  C17  N16
CONECT      C17    3 C19  C15  H17
CONECT      C22    3 C20  C24  H22
CONECT      C24    3 C22  C23  H24
CONECT      C23    3 C21  C24  H23
CONECT      N16    2 C18  C15
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H21    1 C21
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
END   
HET    PF9             50
HETNAM     PF9 2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]
HETNAM   2 PF9 methyl}quinoline
FORMUL      PF9    C25 H20 N4 O1

RESIDUE   PFA     48
CONECT      O9     1 C14
CONECT      C14    3 O9   N6   N5
CONECT      N6     3 C14  C10  HN6
CONECT      C10    3 N6   O8   C17
CONECT      O8     1 C10
CONECT      N5     3 C14  N3   C4
CONECT      N3     2 N5   C17
CONECT      C17    3 C10  N3  H17C
CONECT      C4     3 N5   C5   C3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   C1
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C3     3 C4   C2   HC3
CONECT      C2     3 C3   C19  C1
CONECT      C19    4 C2  H191 H192 H193
CONECT      C1     3 C6   C2   O20
CONECT      O20    2 C1   C21
CONECT      C21    3 O20  C31  C22
CONECT      C31    3 C21  C29 H31C
CONECT      C22    3 C21  C24 H22C
CONECT      C24    3 C22  C25  C26
CONECT      C25    4 C24  C8   C9  H25C
CONECT      C8     4 C25 HC81 HC82 HC83
CONECT      C9     4 C25 HC91 HC92 HC93
CONECT      C26    3 C24  C29  O27
CONECT      C29    3 C31  C26 H29C
CONECT      O27    2 C26 H27O
CONECT      HN6    1 N6
CONECT     H17C    1 C17
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HC3    1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H31C    1 C31
CONECT     H22C    1 C22
CONECT     H25C    1 C25
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     H29C    1 C29
CONECT     H27O    1 O27
END   
HET    PFA             48
HETSYN     PFA 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENY
HETSYN   2 PFA L]-2H-[1,2,4]TRIAZINE-3,5-DIONE
HETNAM     PFA [4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]
HETNAM   2 PFA -6-AZAURACIL
FORMUL      PFA    C20 H21 N3 O4

RESIDUE   PFB     16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   F2
CONECT      C3     3 C2   C4   F3
CONECT      C4     3 C3   C5   F4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 C1   C5   F6
CONECT      C7     4 C1   O1   H71  H72
CONECT      F2     1 C2
CONECT      F3     1 C3
CONECT      F4     1 C4
CONECT      F5     1 C5
CONECT      F6     1 C6
CONECT      O1     2 C7   HO1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
END   
HET    PFB             16
HETNAM     PFB 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL
FORMUL      PFB    C7 H3 F5 O1

RESIDUE   PFC    104
CONECT      C1     3 C10  N7   O1
CONECT      C2     3 C11  N9   O2
CONECT      C3     3 N5   O3   C36
CONECT      C4     3 C13  N1   O4
CONECT      C5     3 C14  N2   O5
CONECT      C6     3 N6   O6   C35
CONECT      C7     3 C16  N3   O7
CONECT      C8     3 C17  N4   O17
CONECT      C9     3 N8   O8   C37
CONECT      C10    4 C1   C18  N1   H10
CONECT      C11    4 C2   N2   C38  H11
CONECT      C13    4 C4   C21  N3   H13
CONECT      C14    4 C5   N7  H142 H141
CONECT      C16    4 C7   C24  N4   H16
CONECT      C17    4 C8   N9  H172 H171
CONECT      C18    4 C10  C25 H182 H181
CONECT      C21    4 C13  C27 H212 H211
CONECT      C24    4 C16  C29 H242 H241
CONECT      C25    4 C18  C30 H252 H251
CONECT      C27    4 C21  C32 H272 H271
CONECT      C29    4 C24  C34 H292 H291
CONECT      C30    4 C25  N5  H302 H301
CONECT      C32    4 C27  N6  H322 H321
CONECT      C34    4 C29  N8  H342 H341
CONECT      N1     3 C4   C10  H1
CONECT      N2     3 C5   C11  H2
CONECT      N3     3 C7   C13  H3
CONECT      N4     3 C8   C16  H4
CONECT      N5     3 C3   C30  O10
CONECT      N6     3 C6   C32  O11
CONECT      N7     3 C1   C14  H7
CONECT      N8     3 C9   C34  O14
CONECT      N9     3 C2   C17  H9
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     2 C3   FE
CONECT      O4     1 C4
CONECT      O5     1 C5
CONECT      O6     2 C6   FE
CONECT      O7     1 C7
CONECT      O8     2 C9   FE
CONECT      O10    2 FE   N5
CONECT      O11    2 FE   N6
CONECT      O14    2 FE   N8
CONECT      O17    1 C8
CONECT      C35    4 C6  H353 H352 H351
CONECT      C36    4 C3  H363 H362 H361
CONECT      C37    4 C9  H373 H372 H371
CONECT      C38    4 C11  C39 H382 H381
CONECT      C39    3 C38  C40  C41
CONECT      C40    3 C39  C42  H40
CONECT      C41    3 C39  C43  H41
CONECT      C42    3 C40  C44  H42
CONECT      C43    3 C41  C44  H43
CONECT      C44    3 C42  C43  H44
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H342    1 C34
CONECT     H341    1 C34
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N3
CONECT      H4     1 N4
CONECT      H7     1 N7
CONECT      H9     1 N9
CONECT     H353    1 C35
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H363    1 C36
CONECT     H362    1 C36
CONECT     H361    1 C36
CONECT     H373    1 C37
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    PFC            104
HETNAM     PFC PHENYLFERRICROCIN-IRON
FORMUL      PFC    C34 H48 Fe1 N9 O12

RESIDUE   PFD     48
CONECT      F29    1 C28
CONECT      C28    3 F29  C26  C27
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C23  H24
CONECT      C27    3 C28  C25  H27
CONECT      C25    3 C27  C23  H25
CONECT      C23    3 C24  C25  O22
CONECT      O22    2 C23  C20
CONECT      C20    3 O22  C16  C17
CONECT      C16    3 C20  C12  H16
CONECT      C12    3 C16  C6   H12
CONECT      C17    3 C20  C13  H17
CONECT      C13    3 C17  C6   H13
CONECT      C6     3 C12  C13  O2
CONECT      O2     2 C6   C1
CONECT      C1     4 O2   C5   C4   C3
CONECT      C5     4 C1   C11  H51  H52
CONECT      C11    4 C5   O15 H111 H112
CONECT      O15    2 C11  C19
CONECT      C19    4 O15  C21 H191 H192
CONECT      C21    4 C19 H211 H212 H213
CONECT      C4     3 C1   O10  N9
CONECT      O10    1 C4
CONECT      N9     3 C4   C14  HN9
CONECT      C14    3 N9   O18  N7
CONECT      O18    1 C14
CONECT      N7     3 C14  C3   HN7
CONECT      C3     3 C1   N7   O8
CONECT      O8     1 C3
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN9    1 N9
CONECT      HN7    1 N7
END   
HET    PFD             48
HETNAM     PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMID
HETNAM   2 PFD INE-2,4,6(1H,3H,5H)-TRIONE
FORMUL      PFD    C20 H19 F1 N2 O6

RESIDUE   PFE     52
CONECT      O51    2 C47  H51
CONECT      C47    4 O51  C48 H471 H472
CONECT      C48    3 C47  S45  N44
CONECT      S45    2 C48  C43
CONECT      C43    3 S45  C40 H431
CONECT      N44    2 C48  C40
CONECT      C40    3 C43  N44  C36
CONECT      C36    3 C40  C35  C33
CONECT      C35    3 C36  C32 H351
CONECT      C33    3 C36  C37 H331
CONECT      C37    3 C33  C34 H371
CONECT      C34    3 C37  C32 H341
CONECT      C32    3 C35  C34  N3
CONECT      N3     3 C32  C4   H31
CONECT      C4     3 N3   N2   C6
CONECT      N2     2 C4   C7
CONECT      C7     3 N2   N5   H71
CONECT      C6     3 C4   C9   C8
CONECT      C9     3 C6   C13  H91
CONECT      C13    3 C9   O15  C16
CONECT      O15    2 C13  C20
CONECT      C20    4 O15  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C8     3 C6   N5   C18
CONECT      N5     2 C7   C8
CONECT      C18    3 C8   C16 H181
CONECT      C16    3 C13  C18  O17
CONECT      O17    2 C16  C19
CONECT      C19    4 O17  C26 H191 H192
CONECT      C26    4 C19 H261 H262 H263
CONECT      H51    1 O51
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H431    1 C43
CONECT     H351    1 C35
CONECT     H331    1 C33
CONECT     H371    1 C37
CONECT     H341    1 C34
CONECT      H31    1 N3
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PFE             52
HETNAM     PFE {4-[3-(6,7-DIETHOXY-QUINAZOLIN-4-YLAMINO)-PHENYL]-THIAZ
HETNAM   2 PFE OL-2-YL}-METHANOL
FORMUL      PFE    C22 H22 N4 O3 S1

RESIDUE   PFF     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  F
CONECT      F      1 CZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PFF             23
HETNAM     PFF 4-FLUORO-L-PHENYLALANINE
FORMUL      PFF    C9 H10 F1 N1 O2

RESIDUE   PFG    106
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  C8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   CP1  C14
CONECT      CP1    4 N10  CP2 HP11 HP12
CONECT      CP2    2 CP1  CP3
CONECT      CP3    2 CP2  HP3
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    NP1
CONECT      O      1 C
CONECT      NP1    3 C    CA1 HNP1
CONECT      CA1    4 NP1  CB1  CT1  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  NP2
CONECT      OE1    1 CD1
CONECT      CT1    3 CA1  O11  O21
CONECT      O11    1 CT1
CONECT      O21    2 CT1 HO21
CONECT      NP2    3 CD1  CA2 HNP2
CONECT      CA2    4 NP2  CB2  CT2  HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD2 HG21 HG22
CONECT      CD2    3 CG2  OE2  NP3
CONECT      OE2    1 CD2
CONECT      CT2    3 CA2  O12  O22
CONECT      O12    1 CT2
CONECT      O22    2 CT2 HO22
CONECT      NP3    3 CD2  CA3 HNP3
CONECT      CA3    4 NP3  CB3  CT3  HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD3 HG31 HG32
CONECT      CD3    3 CG3  OE3  NP4
CONECT      OE3    1 CD3
CONECT      CT3    3 CA3  O13  O23
CONECT      O13    1 CT3
CONECT      O23    2 CT3 HO23
CONECT      NP4    3 CD3  CA4 HNP4
CONECT      CA4    4 NP4  CB4  CT4  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    4 CB4  CD4 HG41 HG42
CONECT      CD4    3 CG4  OE4  OE
CONECT      OE4    1 CD4
CONECT      OE     2 CD4  HOE
CONECT      CT4    3 CA4  O14  O24
CONECT      O14    1 CT4
CONECT      O24    2 CT4 HO24
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT      HP3    1 CP3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HNP1    1 NP1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HO21    1 O21
CONECT     HNP2    1 NP2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HO22    1 O22
CONECT     HNP3    1 NP3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HO23    1 O23
CONECT     HNP4    1 NP4
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT      HOE    1 OE
CONECT     HO24    1 O24
END   
HET    PFG            106
HETNAM     PFG 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID
FORMUL      PFG    C39 H44 N8 O15

RESIDUE   PFH     53
CONECT      C4     3 C1   C5   H4
CONECT      C7     3 C6   N8   N15
CONECT      C6     3 C7   C3   C5
CONECT      C9     3 N10  N8   H9
CONECT      C21    3 O20  C22  C24
CONECT      C18    4 C19  C17 H181 H182
CONECT      C16    4 N15  C17 H161 H162
CONECT      C19    4 C18  N15 H191 H192
CONECT      C26    3 C23  C27  C25
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C1   C3
CONECT      C1     3 C4   C2   O11
CONECT      O11    2 C1   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C3     3 C6   C2   H3
CONECT      C5     3 C4   C6   N10
CONECT      N10    2 C9   C5
CONECT      N8     2 C7   C9
CONECT      N15    3 C7   C16  C19
CONECT      C17    4 C18  C16  O20  H17
CONECT      O20    2 C21  C17
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C26  C22  H23
CONECT      C27    3 C26  C28  H27
CONECT      C25    3 C26  C24  C30
CONECT      C24    3 C21  C25  H24
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    PFH             53
HETNAM     PFH 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]
HETNAM   2 PFH QUINAZOLINE
FORMUL      PFH    C24 H23 N3 O3

RESIDUE   PFI     53
CONECT      F26    1 C23
CONECT      C23    3 F26  C22  C18
CONECT      C22    3 C23  O24  C21
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C2   C1   H25
CONECT      C2     4 C25 H21A  H22  H23
CONECT      C1     4 C25  H11  H12  H13
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  C12
CONECT      C18    3 C23  C19  H18
CONECT      C12    4 C19  C11 H121 H122
CONECT      C11    4 C12  C5  H111 H112
CONECT      C5     4 C11  C6   C17  O4
CONECT      C6     4 C5   C7   H61  H62
CONECT      C17    4 C5   C13  C16  H17
CONECT      C13    4 C17  C14 H131 H132
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15 H141 H142
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   O10  C8
CONECT      O10    1 C3
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C6   C8   O9
CONECT      O9     2 C7   HO9
CONECT      H25    1 C25
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H17    1 C17
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H8     1 C8
CONECT      HO9    1 O9
END   
HET    PFI             53
HETNAM     PFI (6S)-6-CYCLOPENTYL-6-[2-(3-FLUORO-4-ISOPROPOXYPHENYL)ET
HETNAM   2 PFI HYL]-4-HYDROXY-5,6-DIHYDRO-2H-PYRAN-2-ONE
FORMUL      PFI    C21 H27 F1 O4

RESIDUE   PFJ     51
CONECT      C4     3 C5   C1   H4
CONECT      C7     3 C6   N8   N15
CONECT      C6     3 C7   C3   C5
CONECT      C9     3 N8   N10  H9
CONECT      C21    3 O20  N24  C22
CONECT      C18    4 C19  C17 H181 H182
CONECT      C16    4 N15  C17 H161 H162
CONECT      C19    4 C18  N15 H191 H192
CONECT      C26    3 C25  C27  N23
CONECT      C14    4 O13 H141 H142 H143
CONECT      O13    2 C14  C2
CONECT      C2     3 O13  C3   C1
CONECT      C3     3 C6   C2   H3
CONECT      N8     2 C7   C9
CONECT      N10    2 C9   C5
CONECT      C5     3 C4   C6   N10
CONECT      C1     3 C4   C2   O11
CONECT      O11    2 C1   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      N15    3 C7   C16  C19
CONECT      C17    4 C18  C16  O20  H17
CONECT      O20    2 C21  C17
CONECT      N24    2 C21  C25
CONECT      C25    3 C26  N24  C30
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      N23    2 C26  C22
CONECT      C22    3 C21  N23  H22
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H22    1 C22
END   
HET    PFJ             51
HETNAM     PFJ 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-
HETNAM   2 PFJ 1-YL]QUINAZOLINE
FORMUL      PFJ    C22 H21 N5 O3

RESIDUE   PFK     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C8   C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N22
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      N22    2 C16  C23
CONECT      C23    3 N22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 C17  N24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    PFK             42
HETNAM     PFK 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
FORMUL      PFK    C20 H17 N3 O2

RESIDUE   PFL     31
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C6     3 C1   C5   C10
CONECT      C3     3 C2   C4   HC3
CONECT      C7     4 C2   C8   C9   HC7
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C6   C4   HC5
CONECT      C10    4 C6   C11  C12  H10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      H10    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    PFL             31
HETSYN     PFL 2,6-DIISOPROPYLPHENOL; PROPOFOL
HETNAM     PFL 2,6-BIS(1-METHYLETHYL)PHENOL
FORMUL      PFL    C12 H18 O1

RESIDUE   PFM     44
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OA   OB
CONECT      OA     1 C
CONECT      OB     2 C    HOB
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD   HG
CONECT      CD     3 CG   OE   C4B
CONECT      OE     2 CD   HOE
CONECT      C4B    3 CD   C4A  H4B
CONECT      C4A    3 C4B  C4   H4A
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 C5A  P
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HOB    1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT      HOE    1 OE
CONECT      H4B    1 C4B
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PFM             44
HETSYN     PFM PYRIDOXYLIDENE-PROPEN-1-YL-3-ALANINE-5-PHOSPHATE
HETNAM     PFM 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-P
HETNAM   2 PFM YRIDOXAL-5-OXO-6-HEPTENATE
FORMUL      PFM    C14 H19 N2 O8 P1

RESIDUE   PFN     32
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAJ    3 CAL  CAP  HAJ
CONECT      CAP    3 CAJ  CAI  HAP
CONECT      CAI    3 CAP  CAK  HAI
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAR    3 CAL  CAK  OAN
CONECT      OAN    2 CAR  C2
CONECT      CAO    3 OAB  OAA  C13
CONECT      OAB    1 CAO
CONECT      OAA    2 CAO  HAA
CONECT      CAM    4 C13 HAM1 HAM2 HAM3
CONECT      CAH    3 CAF  C2   HAH
CONECT      CAF    3 CAH  CAD  HAF
CONECT      C2     3 OAN  CAH  CAG
CONECT      CAD    3 CAF  CAE  HAD
CONECT      C13    4 CAO  CAM  CAE  H13
CONECT      CAE    3 CAD  C13  CAG
CONECT      CAG    3 C2   CAE  HAG
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAA    1 OAA
CONECT      H13    1 C13
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    PFN             32
HETSYN     PFN (2R)-2-(3-PHENOXYPHENYL)PROPANOIC ACID
HETNAM     PFN FENOPROFEN
FORMUL      PFN    C15 H14 O3

RESIDUE   PFP     50
CONECT      CAB    4 OAS HAB1 HAB2 HAB3
CONECT      OAS    2 CAB  CAV
CONECT      CAV    3 OAS  CAG  CAF
CONECT      CAG    3 CAV  CAK  HAG
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAF    3 CAV  CAJ  HAF
CONECT      CAJ    3 CAF  CAX  HAJ
CONECT      CAX    3 CAK  CAJ  CBA
CONECT      CBA    3 CAX  CBC  CAZ
CONECT      CBC    3 CBA  CAY  CBB
CONECT      CAY    3 CBC  NAQ  NAO
CONECT      NAQ    3 CAY  CAN  HAQ
CONECT      CAN    4 NAQ  CAM HAN1 HAN2
CONECT      CAM    4 CAN  OAC HAM1 HAM2
CONECT      OAC    2 CAM  HAC
CONECT      NAO    2 CAY  CAL
CONECT      CAL    3 NAO  NAP  HAL
CONECT      NAP    2 CAL  CBB
CONECT      CBB    3 CBC  NAP  OAT
CONECT      OAT    2 CBB  CAZ
CONECT      CAZ    3 CBA  OAT  CAW
CONECT      CAW    3 CAZ  CAH  CAI
CONECT      CAH    3 CAW  CAD  HAH
CONECT      CAD    3 CAH  CAU  HAD
CONECT      CAU    3 CAD  OAR  CAE
CONECT      OAR    2 CAU  CAA
CONECT      CAA    4 OAR HAA1 HAA2 HAA3
CONECT      CAE    3 CAU  CAI  HAE
CONECT      CAI    3 CAW  CAE  HAI
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 NAQ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAC    1 OAC
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
END   
HET    PFP             50
HETNAM     PFP 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YL
HETNAM   2 PFP AMINO]-ETHANOL
FORMUL      PFP    C22 H21 N3 O4

RESIDUE   PFQ     42
CONECT      C2     3 N1   N3   H2
CONECT      C10    3 C11  O6   C1
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   O6   C5
CONECT      O6     2 C10  C6
CONECT      C5     3 C6   C4   C1
CONECT      N9     3 C4   C8   H9
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C2   C4
CONECT      C17    3 C22  C18  H17
CONECT      C1     3 C10  C5   C18
CONECT      C18    3 C19  C17  C1
CONECT      C23    4 C8   O24 H231 H232
CONECT      C8     4 N9   C23 H8C1 H8C2
CONECT      O24    2 C23  H24
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H9     1 N9
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H24    1 O24
END   
HET    PFQ             42
HETNAM     PFQ 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
FORMUL      PFQ    C20 H17 N3 O2

RESIDUE   PFR     61
CONECT      C1     3 C2   C4   O11
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   N8   N14
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C5   C9
CONECT      O11    2 C1   C13
CONECT      O12    2 C2   C26
CONECT      C13    4 O11  H13 H13A H13B
CONECT      N14    3 C7   C15  C19
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 N14  C18  H19 H19A
CONECT      C20    3 C18  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    4 O12  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  N29  C33
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    PFR             61
HETNAM     PFR 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(pyridin
HETNAM   2 PFR -2-yl)ethoxy]quinazoline
FORMUL      PFR    C27 H28 N4 O2

RESIDUE   PFS     89
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   C11
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C
CONECT      C      3 O2   OXT  CH3
CONECT      OXT    1 C
CONECT      CH3    4 C   HH31 HH32 HH33
CONECT      C3     4 C2   O3   H31  H32
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      O3     2 C3   P
CONECT      P      4 O3   O31  O32  O33
CONECT      O31    1 P
CONECT      O32    1 P
CONECT      O33    2 P    C31
CONECT      C31    4 O33  C32 H311 H312
CONECT      C32    4 C31  N   H321 H322
CONECT      N      4 C32  C1N  C2N  C3N
CONECT      C1N    4 N   H1N1 H1N2 H1N3
CONECT      C2N    4 N   H2N1 H2N2 H2N3
CONECT      C3N    4 N   H3N1 H3N2 H3N3
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H1N1    1 C1N
CONECT     H1N2    1 C1N
CONECT     H1N3    1 C1N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H2N3    1 C2N
CONECT     H3N1    1 C3N
CONECT     H3N2    1 C3N
CONECT     H3N3    1 C3N
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PFS             89
HETSYN     PFS PLATELET ACTIVATING FACTOR
HETNAM     PFS (2R)-2-(acetyloxy)-3-(hexadecyloxy)propyl 2-(trimethyla
HETNAM   2 PFS mmonio)ethyl phosphate
FORMUL      PFS    C26 H54 N1 O7 P1

RESIDUE   PFT     32
CONECT      N1     3 C2   C3   C4
CONECT      C2     3 N1   C5   O6
CONECT      C3     4 N1   C7   H3   H2
CONECT      C4     4 N1   C8   H4   H41
CONECT      C5     3 C2   C9   C10
CONECT      O6     1 C2
CONECT      C7     3 C3   C8   C11
CONECT      C8     3 C4   C7   C12
CONECT      C9     3 C5   C13  O14
CONECT      C10    3 C5   C15  H10
CONECT      C11    3 C7   C16  H11
CONECT      C12    3 C8   C17  H12
CONECT      C13    3 C9   C18  H13
CONECT      O14    2 C9  HO14
CONECT      C15    3 C10  C18  H15
CONECT      C16    3 C11  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C13  C15  O19
CONECT      O19    2 C18 HO19
CONECT      H3     1 C3
CONECT      H2     1 C3
CONECT      H4     1 C4
CONECT      H41    1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HO19    1 O19
END   
HET    PFT             32
HETNAM     PFT 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-dio
HETNAM   2 PFT l
FORMUL      PFT    C15 H13 N1 O3

RESIDUE   PFU     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      C1     3 C2   N2   C1'
CONECT      N1     3 N2   C3   HN1
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C3
CONECT      N2     2 C1   N1
CONECT      O2     1 C4
CONECT      C3     3 N1   C2   C4
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 O2   C3   N3
CONECT      C1'    4 C1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HO1    1 O1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN1    1 N1
END   
HET    PFU             36
HETSYN     PFU Pyrazofurin Monophosphate
HETNAM     PFU (1S)-1,4-anhydro-1-(5-carbamoyl-4-hydroxy-1H-pyrazol-3-
HETNAM   2 PFU yl)-5-O-phosphono-D-ribitol
FORMUL      PFU    C9 H14 N3 O9 P1

RESIDUE   PFV     68
CONECT      C36    3 O37  N35  N4
CONECT      C34    4 N35  C27  H1   H2
CONECT      C6     3 C9   C5   N8
CONECT      C9     3 C6   N13  C10
CONECT      O15    2 C16  N8
CONECT      C18    4 C16  H3   H4   H5
CONECT      C16    4 O15  C18  C19  C17
CONECT      C19    4 C16  H6   H7   H8
CONECT      C26    3 C27  C31  H9
CONECT      O37    1 C36
CONECT      N35    3 C36  C34  H10
CONECT      C27    3 C34  C26  N28
CONECT      N28    3 C27  O38  C29
CONECT      O38    2 N28  H11
CONECT      C29    3 N28  C30  H12
CONECT      C30    3 C29  O33  C31
CONECT      O33    2 C30  H13
CONECT      C31    3 C26  C30  O32
CONECT      O32    1 C31
CONECT      N4     3 C36  C3   H14
CONECT      C3     4 N4   C2   H15  H16
CONECT      C2     4 C3   N1   CA   H17
CONECT      N1     3 C2   S22  H18
CONECT      S22    4 N1   O25  O24  O23
CONECT      O25    1 S22
CONECT      O24    2 S22  H26
CONECT      O23    1 S22
CONECT      CA     4 C2   C    N    H19
CONECT      C      3 CA   O    H20
CONECT      O      1 C
CONECT      N      3 CA   C5   H21
CONECT      C5     3 C6   N    O7
CONECT      O7     1 C5
CONECT      N8     2 C6   O15
CONECT      C17    3 C16  O21  O20
CONECT      O21    1 C17
CONECT      O20    2 C17  H22
CONECT      N13    2 C9   C12
CONECT      C12    3 N13  N14  S11
CONECT      N14    3 C12  H23  H24
CONECT      S11    2 C12  C10
CONECT      C10    3 C9   S11  H25
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C18
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C19
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 C26
CONECT      H10    1 N35
CONECT      H11    1 O38
CONECT      H12    1 C29
CONECT      H13    1 O33
CONECT      H14    1 N4
CONECT      H15    1 C3
CONECT      H16    1 C3
CONECT      H17    1 C2
CONECT      H18    1 N1
CONECT      H19    1 CA
CONECT      H20    1 C
CONECT      H21    1 N
CONECT      H22    1 O20
CONECT      H23    1 N14
CONECT      H24    1 N14
CONECT      H25    1 C10
CONECT      H26    1 O24
END   
HET    PFV             68
HETNAM     PFV (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydr
HETNAM   2 PFV oxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimet
HETNAM   3 PFV hyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazate
HETNAM   4 PFV tradec-10-en-14-oic acid
FORMUL      PFV    C20 H26 N8 O12 S2

RESIDUE   PFW     67
CONECT      C1     3 C2   C4   O23
CONECT      C2     3 C1   C3   O24
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   N10
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   N8   N11
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C5   C9
CONECT      N11    3 C7   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C1   C25
CONECT      O24    2 C2   C26
CONECT      C25    4 O23  H25 H25A H25B
CONECT      C26    4 O24  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    3 C27  N29  C31
CONECT      N29    2 C28  C33
CONECT      C30    3 C31  C32  H30
CONECT      C31    3 C28  C30  H31
CONECT      C32    3 C30  C33  C37
CONECT      C33    3 N29  C32  C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    PFW             67
HETNAM     PFW 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinoli
HETNAM   2 PFW n-2-yl)ethoxy]quinazoline
FORMUL      PFW    C31 H30 N4 O2

RESIDUE   PFX     50
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    CB   CO   HA
CONECT      N      4 CA   H1N  H2N  H3N
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  PZ
CONECT      PZ     4 CZ   O1P  O2P  O3P
CONECT      O1P    2 PZ  HO1P
CONECT      O2P    2 PZ  HO2P
CONECT      O3P    1 PZ
CONECT      CO     3 CA   OC   NH
CONECT      OC     1 CO
CONECT      NH     3 CO   C1   HNH
CONECT      C1     4 NH   C2   H11  H21
CONECT      C2     4 C1   O3   H12  H22
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   H14  H24
CONECT      C5     4 C4   O6   H15  H25
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   C    H17  H27
CONECT      C      3 OXT  C7   O
CONECT      O      1 C
CONECT      HA     1 CA
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      H3N    1 N
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HNH    1 NH
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H17    1 C7
CONECT      H27    1 C7
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      HXT    1 OXT
END   
HET    PFX             50
HETNAM     PFX (2S)-1-({2-[2-(carboxymethoxy)ethoxy]ethyl}amino)-1-oxo
HETNAM   2 PFX -3-(4-phosphonophenyl)propan-2-aminium
FORMUL      PFX    C15 H24 N2 O8 P1 1+

RESIDUE   PFY     77
CONECT      O31    1 C30
CONECT      C30    3 O31  N38  C23
CONECT      N38    3 C30  C39  C42
CONECT      C39    4 N38  C43  C40  H39
CONECT      C43    4 C39  N33 H431 H432
CONECT      N33    3 C43  C34  C37
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 N33  C36 H371 H372
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 N38  C41 H421 H422
CONECT      C23    3 C30  C24  C22
CONECT      C24    3 C23  C29  C25
CONECT      C29    4 C24 H291 H292 H293
CONECT      C22    3 C23  C28  N26
CONECT      C28    4 C22 H281 H282 H283
CONECT      N26    3 C22  C25  H26
CONECT      C25    3 C24  N26  C
CONECT      C      3 C25  C21  H
CONECT      C21    3 C    C20  C17
CONECT      C20    3 C21  O32  N19
CONECT      O32    1 C20
CONECT      N19    3 C20  C18  H19
CONECT      C18    3 N19  C9   C17
CONECT      C9     3 C18  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C17    3 C21  C18  C10
CONECT      C10    3 C17  C7   H10
CONECT      C7     3 C8   C10  S11
CONECT      S11    4 C7   O12  O13  C14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    4 S11  C1  H141 H142
CONECT      C1     3 C14  C6   C2
CONECT      C6     3 C1   CL6  C5
CONECT      CL6    1 C6
CONECT      C2     3 C1   CL5  C3
CONECT      CL5    1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H26    1 N26
CONECT      H      1 C
CONECT      H19    1 N19
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    PFY             77
HETNAM     PFY (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-
HETNAM   2 PFY 4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBO
HETNAM   3 PFY NYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2
HETNAM   4 PFY -ONE
FORMUL      PFY    C32 H34 Cl2 N4 O4 S1

RESIDUE   PFZ     44
CONECT      C1     4 O2   C3   C4   C5
CONECT      O2     2 C1   HO2
CONECT      C3     3 C1   C12  C16
CONECT      C4     4 C1   C6   H41  H42
CONECT      C5     4 C1   N11  H51  H52
CONECT      C6     4 C4   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      N11    3 C5   C17  C20
CONECT      C12    3 C3   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15 CL22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C3   C15 CL21
CONECT      C17    3 N11  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 N11  N19  H20
CONECT     CL21    1 C16
CONECT     CL22    1 C14
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    PFZ             44
HETNAM     PFZ 1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DICHLOROPHENYL)OCTANE
FORMUL      PFZ    C17 H22 Cl2 N2 O1

RESIDUE   PG0     20
CONECT      C5     4 O2   H51  H52  H53
CONECT      O2     2 C5   C4
CONECT      C4     4 O2   C3   H41  H42
CONECT      C3     4 C4   O1   H31  H32
CONECT      O1     2 C3   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   OTT  H11  H12
CONECT      OTT    2 C1   HTT
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HTT    1 OTT
END   
HET    PG0             20
HETSYN     PG0 PEG 6000
HETNAM     PG0 2-(2-METHOXYETHOXY)ETHANOL
FORMUL      PG0    C5 H12 O3

RESIDUE   PG1     53
CONECT      S1     2 C2   C5
CONECT      C2     4 S1   C3   C9   C10
CONECT      C3     4 C2   N4   C11  H12
CONECT      N4     3 C3   C5   H11
CONECT      C5     4 S1   N4   C6   H10
CONECT      C6     4 C5   C7   N14  H9
CONECT      C7     3 C6   O8   OG
CONECT      O8     1 C7
CONECT      C9     4 C2   H14  H15  H16
CONECT      C10    4 C2   H17  H18  H19
CONECT      C11    3 C3   O12  O13
CONECT      O12    1 C11
CONECT      O13    1 C11
CONECT      N14    3 C6   C15  H8
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18  H6   H7
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H5
CONECT      C20    3 C19  C21  H4
CONECT      C21    3 C20  C22  H3
CONECT      C22    3 C21  C23 HC22
CONECT      C23    3 C18  C22  H1
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    H22
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 C7   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      H12    1 C3
CONECT      H11    1 N4
CONECT      H10    1 C5
CONECT      H9     1 C6
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H8     1 N14
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H5     1 C19
CONECT      H4     1 C20
CONECT      H3     1 C21
CONECT     HC22    1 C22
CONECT      H1     1 C23
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H22    1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    PG1             53
HETNAM     PG1 PENICILLIN G ACYL-SERINE
FORMUL      PG1    C19 H23 N3 O7 S1 2-

RESIDUE   PG2     57
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  O3   H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  O4
CONECT      C12    4 C8   C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  C16  O5   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      O3     2 C9   HO3
CONECT      O4     1 C11
CONECT      O5     2 C15  HO5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    PG2             57
HETSYN     PG2 (5E,13E)-9,15-DIHYDROXY-11-OXOPROSTA-5,13-DIEN-1-OIC AC
HETSYN   2 PG2 ID
HETNAM     PG2 PROSTAGLANDIN D2
FORMUL      PG2    C20 H32 O5

RESIDUE   PG3     20
CONECT      OA     2 CB   HA
CONECT      CB     4 OA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HA     1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    PG3             20
HETNAM     PG3 GUANIDINE-3-PROPANOL
FORMUL      PG3    C4 H12 N3 O1 1+

RESIDUE   PG4     31
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   C7
CONECT      C7     4 O4   C8   H71  H72
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   HO5
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO5    1 O5
END   
HET    PG4             31
HETNAM     PG4 TETRAETHYLENE GLYCOL
FORMUL      PG4    C8 H18 O5

RESIDUE   PG5     30
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    PG5             30
HETNAM     PG5 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE
FORMUL      PG5    C8 H18 O4

RESIDUE   PG6     44
CONECT      C1     4 O1   H11  H12  H13
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C4
CONECT      C4     4 O2   C5   H41  H42
CONECT      C5     4 C4   O3   H51  H52
CONECT      O3     2 C5   C6
CONECT      C6     4 O3   C7   H61  H62
CONECT      C7     4 C6   O4   H71  H72
CONECT      O4     2 C7   C8
CONECT      C8     4 O4   C9   H81  H82
CONECT      C9     4 C8   O5   H91  H92
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   C11 H101 H102
CONECT      C11    4 C10  O6  H111 H112
CONECT      O6     2 C11  C12
CONECT      C12    4 O6  H121 H122 H123
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    PG6             44
HETNAM     PG6 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}
HETNAM   2 PG6 -ETHANE
FORMUL      PG6    C12 H26 O6

RESIDUE   PG7     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 O3'  C2'  C4'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O4'    2 C1'  C4'
CONECT      N2     3 C2   HN2  H21
CONECT      O6     2 C6   H6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C1'  C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N2   N3   N1
CONECT      N1     2 C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      HN2    1 N2
CONECT      H21    1 N2
CONECT      H6     1 O6
CONECT      H8     1 C8
xxCONECT     HOP3    1 OP3
END   
HET    PG7             37
HETNAM     PG7 ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDRO
HETNAM   2 PG7 XY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      PG7    C10 H14 N5 O7 P1

RESIDUE   PG8     75
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   O5   H3
CONECT      C3     4 C2   O4   H4   H5
CONECT      O4     2 C3   H6
CONECT      O5     2 C2   H7
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H8   H9
CONECT      C5     4 C4   C6   O9   H10
CONECT      C6     4 C5   O7   H11  H12
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  H25  H26  H27
CONECT      O9     2 C5   C15
CONECT      C15    3 O9   O10  C16
CONECT      O10    1 C15
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  H40  H41  H42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 O4
CONECT      H7     1 O5
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C14
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C22
END   
HET    PG8             75
HETNAM     PG8 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
FORMUL      PG8    C22 H42 O10 P1 1-

RESIDUE   PG9     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CD1    3 CG1  CE   HD1
CONECT      CE     3 CD1  CD2  HE
CONECT      CD2    3 CE   CG2  HD2
CONECT      CG2    3 CB   CD2  HG2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT      HE     1 CE
CONECT      HD2    1 CD2
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    PG9             20
HETNAM     PG9 D-PHENYLGLYCINE
FORMUL      PG9    C8 H9 N1 O2

RESIDUE   PGA     14
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    2 P    C2
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      C2     4 O1P  C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    PGA             14
HETNAM     PGA 2-PHOSPHOGLYCOLIC ACID
FORMUL      PGA    C2 H5 O6 P1

RESIDUE   PGC     16
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   O1P  H21  H22
CONECT      N2     3 C1   O2   HN
CONECT      O2     2 N2   HO2
CONECT      O1     1 C1
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N2
CONECT      HO2    1 O2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    PGC             16
HETNAM     PGC O-PHOSPHOGLYCOLOHYDROXAMATE
FORMUL      PGC    C2 H6 N1 O6 P1

RESIDUE   PGD     71
CONECT      PB     4 O1B  O2B  O3B  O5'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PA
CONECT      O3A    2 PA   C10
CONECT      PA     4 O3B  O3A  O1A  O2A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PB   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 O3A  C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C23
CONECT      C12    3 C11  S12  C13
CONECT      S12    2 C12  H12
CONECT      C13    3 C12  S13  C14
CONECT      S13    2 C13  H13
CONECT      C14    4 C13  N15  C23  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  O17  N18
CONECT      O17    1 C17
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  N19  N20
CONECT      N19    3 C19 H191 H192
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  N22
CONECT      N22    3 C21  C23  H22
CONECT      C23    4 O11  C14  N22  H23
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 S12
CONECT      H13    1 S13
CONECT      H14    1 C14
CONECT     H191    1 N19
CONECT     H192    1 N19
CONECT      H22    1 N22
CONECT      H23    1 C23
END   
HET    PGD             71
HETNAM     PGD 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-O
HETNAM   2 PGD XA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEO
HETNAM   3 PGD TIDE
FORMUL      PGD    C20 H24 N10 O13 P2 S2

RESIDUE   PGE     24
CONECT      C1     4 O1   C2   H1   H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   H2   H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H32
CONECT      C4     4 C3   O3   H4   H42
CONECT      O4     2 C6   HO4
CONECT      C6     4 O4   C5   H6   H62
CONECT      C5     4 C6   O3   H5   H52
CONECT      O3     2 C4   C5
CONECT      H1     1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H52    1 C5
END   
HET    PGE             24
HETNAM     PGE TRIETHYLENE GLYCOL
FORMUL      PGE    C6 H14 O4

RESIDUE   PGF     33
CONECT      C7     4 C8   H71  H72  H73
CONECT      C8     4 C7   O5   H81  H82
CONECT      O5     2 C8   C9
CONECT      C9     4 O5   C10  H91  H92
CONECT      C10    4 C9   O6  H101 H102
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12 H111 H112
CONECT      C12    4 C11  O7  H121 H122
CONECT      O7     2 C12  C13
CONECT      C13    4 O7   C14 H131 H132
CONECT      C14    4 C13  O8  H141 H142
CONECT      O8     2 C14  C15
CONECT      C15    4 O8  H151 H152 H153
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    PGF             33
HETNAM     PGF 2,5,8,11-TETRAOXATRIDECANE
FORMUL      PGF    C9 H20 O4

RESIDUE   PGG     38
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 C1   P1
CONECT      O2     2 P1  HO21
CONECT      O3     1 P1
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12 HN21
CONECT      O6     1 C11
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      O7     2 C13 HO71
CONECT      O8     1 C13
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
xxCONECT     HO21    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HO71    1 O7
END   
HET    PGG             38
HETSYN     PGG N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOP
HETSYN   2 PGG HOSPHATE
HETNAM     PGG PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PGG    C12 H15 N2 O8 P1

RESIDUE   PGH     16
CONECT      C1     3 C2   N2   O1
CONECT      C2     4 C1   O1P  H21  H22
CONECT      N2     3 C1   O2   HN
CONECT      O2     2 N2   HO2
CONECT      O1     1 C1
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P   HOP4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN     1 N2
CONECT      HO2    1 O2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP4    1 O4P
END   
HET    PGH             16
HETNAM     PGH PHOSPHOGLYCOLOHYDROXAMIC ACID
FORMUL      PGH    C2 H6 N1 O6 P1

RESIDUE   PGI     43
CONECT      O6     2 C6   H6
CONECT      C6     4 O6   C5  H6C1 H6C2
CONECT      C5     4 C6   C4   N1   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      N1     3 C5   C8   C1
CONECT      C8     3 N1   C7   H8
CONECT      C7     3 C8   N2   C9
CONECT      N2     3 C7   C1   HD
CONECT      C1     3 C2   N1   N2
CONECT      C9     4 C7   C10 H9C1 H9C2
CONECT      C10    4 C9   C14 H101 H102
CONECT      C14    3 C10  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  H11
CONECT      H6     1 O6
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H8     1 C8
CONECT      HD     1 N2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H11    1 C11
END   
HET    PGI             43
HETNAM     PGI (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6
HETNAM   2 PGI ,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      PGI    C16 H21 N2 O4 1+

RESIDUE   PGJ     49
CONECT      C1     3 N2   C5   C17
CONECT      N2     3 C1   O3   C6
CONECT      O3     2 N2   C4
CONECT      C4     3 O3   C5   O47
CONECT      C5     3 C1   C4   C35
CONECT      C6     4 N2   O7   H61  H62
CONECT      O7     2 C6   C10
CONECT      C10    4 O7   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C17    3 C1   C18  N22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  O23
CONECT      N22    2 C17  C21
CONECT      O23    2 C21  C24
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  O34
CONECT      O34    2 C29  H34
CONECT      C35    3 C5   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  F45
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      F45    1 C38
CONECT      O47    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 O34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
END   
HET    PGJ             49
HETNAM     PGJ 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHEN
HETNAM   2 PGJ OXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
FORMUL      PGJ    C22 H18 F1 N3 O5

RESIDUE   PGK    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PGK            130
HETSYN     PGK DIBROMINATED PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-STEARO
HETSYN   2 PGK YL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)
HETSYN   3 PGK ] (SODIUM SALT)
HETNAM     PGK (1R)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGK ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (9S,10S)-9,10-D
HETNAM   3 PGK IBROMOOCTADECANOATE
FORMUL      PGK    C40 H77 Br2 O10 P1

RESIDUE   PGL     12
CONECT      N      3 C    HN1  HN2
CONECT      C      4 N    P    H1   H2
CONECT      P      4 C    O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      O3     2 P    H6
xxCONECT      HO2    1 O2
CONECT      H6     1 O3
END   
HET    PGL             12
HETNAM     PGL (aminomethyl)phosphonic acid
FORMUL      PGL    C1 H6 N1 O3 P1

RESIDUE   PGM     76
CONECT      C1     4 O1   C2  HC11 HC12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O4  HC31 HC32
CONECT      O4     2 C3   P5
CONECT      P5     4 O4   O5A  O5B  O6
CONECT      O5A    1 P5
CONECT      O5B    1 P5
CONECT      O6     2 P5   C7
CONECT      C7     4 O6   C8  HC71 HC72
CONECT      C8     4 C7   O8   C9   HC8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   OQ2 HC91 HC92
CONECT      OQ1    1 CA
CONECT      OQ2    2 C9   CA
CONECT      CA     3 OQ1  OQ2  CB
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   CE  HCD1 HCD2
CONECT      CE     4 CD   CF  HCE1 HCE2
CONECT      CF     4 CE   CG  HCF1 HCF2
CONECT      CG     4 CF   CH  HCG1 HCG2
CONECT      CH     4 CG   CI  HCH1 HCH2
CONECT      CI     4 CH   CJ  HCI1 HCI2
CONECT      CJ     4 CI   CK  HCJ1 HCJ2
CONECT      CK     4 CJ   CL  HCK1 HCK2
CONECT      CL     4 CK   CM  HCL1 HCL2
CONECT      CM     4 CL   CN  HCM1 HCM2
CONECT      CN     4 CM   CO  HCN1 HCN2
CONECT      CO     4 CN   CP  HCO1 HCO2
CONECT      CP     4 CO  HCP1 HCP2 HCP3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HO1    1 O1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT      HO8    1 O8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT     HCF1    1 CF
CONECT     HCF2    1 CF
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCH1    1 CH
CONECT     HCH2    1 CH
CONECT     HCI1    1 CI
CONECT     HCI2    1 CI
CONECT     HCJ1    1 CJ
CONECT     HCJ2    1 CJ
CONECT     HCK1    1 CK
CONECT     HCK2    1 CK
CONECT     HCL1    1 CL
CONECT     HCL2    1 CL
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCO1    1 CO
CONECT     HCO2    1 CO
CONECT     HCP1    1 CP
CONECT     HCP2    1 CP
CONECT     HCP3    1 CP
END   
HET    PGM             76
HETSYN     PGM LYSOPHOSPHATIDYLGLYCEROL
HETNAM     PGM 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYC
HETNAM   2 PGM EROL)]
FORMUL      PGM    C22 H44 O9 P1 1-

RESIDUE   PGN     42
CONECT      P1     4 O4P  O5P  O6P  O3'
CONECT      O4P    1 P1
CONECT      O5P    2 P1  HOP5
CONECT      O6P    2 P1  HOP6
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PGN             42
HETNAM     PGN 2'-DEOXYGUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGN    C10 H15 N5 O10 P2

RESIDUE   PGO     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGO             13
HETNAM     PGO S-1,2-PROPANEDIOL
FORMUL      PGO    C3 H8 O2

RESIDUE   PGP     43
CONECT      P1     4 O4P  O5P  O6P  O3'
CONECT      O4P    1 P1
CONECT      O5P    2 P1  HOP5
CONECT      O6P    2 P1  HOP6
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PGP             43
HETNAM     PGP GUANOSINE-3',5'-DIPHOSPHATE
FORMUL      PGP    C10 H15 N5 O11 P2

RESIDUE   PGQ     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGQ             13
HETNAM     PGQ S-1,2-PROPANEDIOL
FORMUL      PGQ    C3 H8 O2

RESIDUE   PGR     13
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PGR             13
HETNAM     PGR R-1,2-PROPANEDIOL
FORMUL      PGR    C3 H8 O2

RESIDUE   PGS     42
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     2 C6   P
CONECT      P      4 S6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    PGS             42
HETNAM     PGS 2-DEAZO-6-THIOPHOSPHATE GUANOSINE-5'-MONOPHOSPHATE
FORMUL      PGS    C10 H15 N4 O10 P2 S1 1+

RESIDUE   PGT    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PGT            130
HETSYN     PGT PHOSPHATIDYLGLYCEROL; 1-PALMITOYL-2-OLEOYL-SN-GLYCERO-3
HETSYN   2 PGT -[PHOSPHO-RAC-(1-GLYCEROL)](SODIUM SALT)
HETNAM     PGT (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGT ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
FORMUL      PGT    C40 H79 O10 P1

RESIDUE   PGU     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE1    1 OE1
CONECT      HO     1 O
END   
HET    PGU             44
HETNAM     PGU N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-
HETNAM   2 PGU 4-yl}methyl)-L-glutamic acid
FORMUL      PGU    C13 H19 N2 O9 P1

RESIDUE   PGV    128
CONECT      P      4 O11  O12  O13  O14
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 C04  C06  O05  H05
CONECT      C06    4 C05  O06 H061 H062
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C19
CONECT      O04    1 C19
CONECT      O05    2 C05  H1
CONECT      O06    2 C06  H06
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    1 P
CONECT      O14    2 P    H14
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 O03  O04  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT      H05    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H1     1 O05
CONECT      H06    1 O06
xxCONECT      H14    1 O14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PGV            128
HETSYN     PGV PHOSPHATIDYLGLYCEROL, 2-VACCENOYL-1-PALMITOYL-SN-GLYCER
HETSYN   2 PGV OL-3-PHOSPHOGLYCEROL
HETNAM     PGV (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPH
HETNAM   2 PGV ORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-1
HETNAM   3 PGV 1-ENOATE
FORMUL      PGV    C40 H77 O10 P1

RESIDUE   PGW    128
CONECT      CAD    4 OAE  C05  HAD HADA
CONECT      OAE    2 CAD HOAE
CONECT      OAF    2 C05 HOAF
CONECT      P      4 O11  O12  O13  O14
CONECT      C01    4 C02  O03  H01 H01A
CONECT      C1     3 O01  C2   O02
CONECT      O01    2 C1   C02
CONECT      C02    4 C01  O01  C03  H02
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O02    1 C1
CONECT      C03    4 C02  O11  H03 H03A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O03    2 C01  C19
CONECT      C04    4 C05  O12  H04 H04A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O04    1 C19
CONECT      C05    4 CAD  OAF  C04  H05
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C06    4 C07  C10  H06 H06A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C09    4 C08  C11  H09 H09A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C06  C9   H10
CONECT      C11    4 C09  C12  H11 H11A
CONECT      O11    2 P    C03
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    2 P    C04
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    2 P   HO13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      O14    1 P
CONECT      C15    4 C16  C27  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C28  H18 H18A
CONECT      C19    3 O03  O04  C20
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C15  C26  H27 H27A
CONECT      C28    4 C18  C30  H28 H28A
CONECT      C29    4 C30  H29 H29A H29B
CONECT      C30    4 C28  C29  H30 H30A
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H05    1 C05
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
xxCONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    PGW            128
HETSYN     PGW 1-Palmitoyl-2-Oleoyl-sn-Glycero-3-[Phospho-(1-glycerol)
HETSYN   2 PGW ]; PHOSPHATIDYLGLYCEROL
HETNAM     PGW (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)ph
HETNAM   2 PGW osphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-oct
HETNAM   3 PGW adec-9-enoate
FORMUL      PGW    C40 H77 O10 P1

RESIDUE   PGX     58
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C12  H81
CONECT      C9     4 C8   C10  O3   H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12  O4  H111
CONECT      C12    4 C8   C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    4 C14  C16  O5  H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O3     2 C9   O4
CONECT      O4     2 C11  O3
CONECT      O5     2 C15  O6
CONECT      O6     2 O5  HO61
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
CONECT     HO61    1 O6
END   
HET    PGX             58
HETSYN     PGX PROSTAGLANDIN G2
HETNAM     PGX 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1
HETNAM   2 PGX ]HEPT-5-YL]-HEPT-5-ENOIC ACID
FORMUL      PGX    C20 H32 O6

RESIDUE   PGY     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD1    3 CG1  CE   HD1
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD1  CD2  HE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HXT    1 OXT
END   
HET    PGY             20
HETNAM     PGY PHENYLGLYCINE
FORMUL      PGY    C8 H9 N1 O2

RESIDUE   PGZ     61
CONECT      O1B    1 C1B
CONECT      C1B    3 O1B  C5B  N1B
CONECT      C5B    3 C1B  C6B  C4B
CONECT      C6B    3 C5B  C7B  H6B
CONECT      C7B    3 C6B  C2B  H7B
CONECT      C2B    3 C7B  C8B  C3B
CONECT      C8B    4 C2B H8B1 H8B2 H8B3
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      N1B    3 C1B  C3A  H1B
CONECT      C3A    4 N1B  C4A  C2A  H3A
CONECT      C4A    4 C3A  O4A  C2D  H4A
CONECT      O4A    2 C4A  HA
CONECT      C2D    4 C4A  C6A  O5A  H2D
CONECT      C6A    4 C2D  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      O5A    2 C2D  C1A
CONECT      C1A    4 O5A  S1D  C2A  H1A
CONECT      S1D    2 C1A  C1D
CONECT      C1D    4 S1D H1D1 H1D2 H1D3
CONECT      C2A    4 C3A  C1A  O4P  H2A
CONECT      O4P    2 C2A  P
CONECT      P      4 O4P  O3P  O2P  O1P
CONECT      O3P    2 P    H3P
CONECT      O2P    1 P
CONECT      O1P    2 P    C1C
CONECT      C1C    4 O1P  C5C H1C1 H1C2
CONECT      C5C    3 C1C  C6C  C4C
CONECT      C6C    3 C5C  C7C  H6C
CONECT      C7C    3 C6C  C2C  H7C
CONECT      C2C    3 C7C  C3C  H2C
CONECT      C4C    3 C5C  C3C  H4C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      H1B    1 N1B
CONECT      H6B    1 C6B
CONECT      H4B    1 C4B
CONECT      H7B    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT      H3B    1 C3B
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H2A    1 C2A
CONECT      HA     1 O4A
CONECT      H2D    1 C2D
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
CONECT      H1A    1 C1A
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT     H1D3    1 C1D
xxCONECT      H3P    1 O3P
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT      H6C    1 C6C
CONECT      H4C    1 C4C
CONECT      H7C    1 C7C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
END   
HET    PGZ             61
HETNAM     PGZ METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY
HETNAM   2 PGZ -3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALA
HETNAM   3 PGZ CTOPYRANOSIDE
FORMUL      PGZ    C22 H28 N1 O8 P1 S1

RESIDUE   PH0     66
CONECT      O1     2 P    HO1
CONECT      C1     4 C2   C8   H11 H12A
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   P    N2   H8
CONECT      C9     4 C10  P    H91  H92
CONECT      C10    4 C9   C11  C21  H10
CONECT      C11    3 C10  O2   N1
CONECT      C12    4 C13  C20  N1   H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C12  O3   O4
CONECT      P      4 O1   C8   C9   O5
CONECT      O5     1 P
CONECT      N2     3 C8  HN21 HN22
CONECT      C21    4 C10  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      O2     1 C11
CONECT      N1     3 C11  C12  HN1
CONECT      O3     2 C20  HO3
CONECT      O4     1 C20
xxCONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HN1    1 N1
CONECT      HO3    1 O3
END   
HET    PH0             66
HETNAM     PH0 N-{(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho
HETNAM   2 PH0 sphoryl]-2-benzylpropanoyl}-L-phenylalanine
FORMUL      PH0    C27 H31 N2 O5 P1

RESIDUE   PH1    133
CONECT      O1     2 C1   C51
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42 H43A
CONECT      C5     4 C3   C6   H51 H52A
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      O31    2 C31  C52
CONECT      C31    4 O31  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  C40  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44  C45  H43
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  C49  C50  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 C48 H501 H502 H503
CONECT      C51    4 O1   C52 H511 H512
CONECT      C52    4 O31  C51  C53  H52
CONECT      C53    4 C52 H531 H532 H533
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H43A    1 C4
CONECT      H51    1 C5
CONECT     H52A    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    PH1            133
HETSYN     PH1 PHYTANYL MOIETY
HETNAM     PH1 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
FORMUL      PH1    C43 H88 O2

RESIDUE   PH2     23
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C10  HN4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   N6   N7
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   N5   C9
CONECT      C11    4 C2   O4  H111 H112
CONECT      O4     2 C11  HO4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN7    1 N7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO4    1 O4
END   
HET    PH2             23
HETNAM     PH2 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
FORMUL      PH2    C7 H9 N5 O2

RESIDUE   PH3     20
CONECT      CL     1 C4
CONECT      C1     3 C2   C6   NE
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      NE     3 C1   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ   OH   HN1
CONECT      NH2    2 CZ   HN2
CONECT      OH     2 NH1  HO
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HNE    1 NE
CONECT      HN1    1 NH1
CONECT      HN2    1 NH2
CONECT      HO     1 OH
END   
HET    PH3             20
HETNAM     PH3 N-(CHLOROPHENYL)-N'-HYDROXYGUANIDINE
FORMUL      PH3    C7 H8 Cl1 N3 O1

RESIDUE   PH4     31
CONECT      N3     3 C4   O3   C2
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O62    2 P6  HO62
CONECT      P6     4 O62  O63  O61  O6
CONECT      O63    1 P6
CONECT      O61    2 P6  HO61
CONECT      O6     2 C6   P6
CONECT      O3     2 N3   HO3
CONECT      C2     3 N3   O2   C1
CONECT      O2     1 C2
CONECT      C1     4 C2   O1   H1   H1A
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O12  O13  O11
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      O11    2 P1  HO11
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT     HO62    1 O62
xxCONECT     HO61    1 O61
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      H1A    1 C1
xxCONECT     HO13    1 O13
xxCONECT     HO11    1 O11
END   
HET    PH4             31
HETNAM     PH4 3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen
HETNAM   2 PH4  phosphate
FORMUL      PH4    C5 H13 N1 O10 P2

RESIDUE   PH5     56
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   CB
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HB
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HC
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HD
CONECT      C9     4 C8   O9  H9C1 H9C2
CONECT      O9     2 C9   H9
CONECT      CB     4 O2   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H1B    1 O1B
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HC     1 O7
CONECT      H8     1 C8
CONECT      HD     1 O8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H9     1 O9
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PH5             56
HETNAM     PH5 2-PHENYL-PROP5AC
FORMUL      PH5    C19 H27 N1 O9

RESIDUE   PH7     44
CONECT      C1     3 C2   CB2  H1
CONECT      C2     3 C1   N    CD2
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CC1
CONECT      O      1 C
CONECT      CB2    3 C1   CB3  CB1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB6    3 CB5  CB4  OAB
CONECT      CB1    3 CB2  CB5  HB1
CONECT      CB5    3 CB6  CB1  HB5
CONECT      CA1    3 CA2  CA6  OAB
CONECT      CA2    3 CA1  CA3 BRA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CD2    3 C2   OC1  OC2
CONECT      OC1    2 CD2  HC1
CONECT      OC2    1 CD2
CONECT      CC1    3 C    CC2  CC6
CONECT      CC2    3 CC1  CC3  HC2
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  CC5  HC4
CONECT      CC5    3 CC4  CC6  HC5
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CB4    3 CB3  CB6  HB4
CONECT      OAB    2 CB6  CA1
CONECT     BRA2    1 CA2
CONECT      H1     1 C1
CONECT      HN     1 N
CONECT      HB3    1 CB3
CONECT      HB1    1 CB1
CONECT      HB5    1 CB5
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HC1    1 OC1
CONECT      HC2    1 CC2
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HC5    1 CC5
CONECT      HC6    1 CC6
CONECT      HB4    1 CB4
END   
HET    PH7             44
HETNAM     PH7 (2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PR
HETNAM   2 PH7 OPENOIC ACID
FORMUL      PH7    C22 H16 Br1 N1 O4

RESIDUE   PH9     60
CONECT      CB2    3 CB3  CB1  C1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB6  HB4
CONECT      CB6    3 CB4  CB5  OAB
CONECT      CB5    3 CB6  CB1  HB5
CONECT      CB1    3 CB2  CB5  HB1
CONECT      C2     4 C1   N    CO2  H2
CONECT      C1     4 CB2  C2   H11  H12
CONECT      N      3 C2   C    HN
CONECT      C      3 N    O    CC1
CONECT      CO2    3 C2   OC1  OC2
CONECT      O      1 C
CONECT      OC1    2 CO2  HC1
CONECT      OC2    1 CO2
CONECT      OAB    2 CB6  CA1
CONECT      CA1    3 OAB  CA2  CA6
CONECT      CA2    3 CA1  CA3 BRA2
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  HA6
CONECT     BRA2    1 CA2
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC3    4 CC4  CC6  CC9  HC3
CONECT      CC5    4 CC4  CC2  C10  HC5
CONECT      CC2    4 CC5  CC1 HC21 HC22
CONECT      CC6    4 CC3  CC1 HC61 HC62
CONECT      CC1    4 C    CC2  CC6  CC7
CONECT      C10    4 CC5  CC8 H101 H102
CONECT      CC8    4 C10  CC9  CC7  HC8
CONECT      CC9    4 CC3  CC8 HC91 HC92
CONECT      CC7    4 CC1  CC8 HC71 HC72
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB1    1 CB1
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN     1 N
CONECT      HC1    1 OC1
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT      HC3    1 CC3
CONECT      HC5    1 CC5
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC8    1 CC8
CONECT     HC91    1 CC9
CONECT     HC92    1 CC9
CONECT     HC71    1 CC7
CONECT     HC72    1 CC7
END   
HET    PH9             60
HETNAM     PH9 (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOX
HETNAM   2 PH9 Y)PHENYL]PROP-2-ENOIC ACID
FORMUL      PH9    C26 H28 Br1 N1 O4

RESIDUE   PHA     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHA             22
HETNAM     PHA PHENYLALANINAL
FORMUL      PHA    C9 H11 N1 O1

RESIDUE   PHB     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   HO4
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO4    1 O4
END   
HET    PHB             16
HETNAM     PHB P-HYDROXYBENZOIC ACID
FORMUL      PHB    C7 H6 O3

RESIDUE   PHC     25
CONECT      N      3 C    CA   CB
CONECT      C      3 N    O    H
CONECT      O      1 C
CONECT      CA     4 N    HA1  HA2  HA3
CONECT      CB     4 N    CG2  CG   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHC             25
HETNAM     PHC N-METHYL-N-(METHYLBENZYL)FORMAMIDE
FORMUL      PHC    C10 H13 N1 O1

RESIDUE   PHD     21
CONECT      N      3 CA   H2   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG   P
CONECT      OD2    1 CG
CONECT      P      4 OD1  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H2O
CONECT      OP3    2 P    H3O
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
xxCONECT      H2O    1 OP2
xxCONECT      H3O    1 OP3
CONECT      HXT    1 OXT
END   
HET    PHD             21
HETNAM     PHD ASPARTYL PHOSPHATE
FORMUL      PHD    C4 H8 N1 O7 P1

RESIDUE   PHE     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HXT    1 OXT
END   
HET    PHE             23
HETNAM     PHE PHENYLALANINE
FORMUL      PHE    C9 H11 N1 O2

RESIDUE   PHF     40
CONECT      O01    3 HFA  HFD  HFE
CONECT      O02    4 HFA  HFB  HFC  HFD
CONECT      OAE    2 HFA  HFE
CONECT      OA1    2 HFA HA11
CONECT      OAB    2 HFA  HFB
CONECT      OBC    2 HFB  HFC
CONECT      OBD    2 HFB  HFD
CONECT      OB1    2 HFB HB11
CONECT      OB2    2 HFB HB21
CONECT      OB3    2 HFB HB31
CONECT      OCD    2 HFC  HFD
CONECT      OC1    2 HFC HC11
CONECT      OC2    2 HFC HC21
CONECT      OC3    2 HFC HC31
CONECT      ODE    2 HFD  HFE
CONECT      OD1    2 HFD HD11
CONECT      OE1    2 HFE HE11
CONECT      OE2    2 HFE HE21
CONECT      OE3    2 HFE HE31
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 HFE  P
CONECT      O2     2 HFD  P
CONECT      O3     2 HFA  P
CONECT      O4     1 P
CONECT     HA11    1 OA1
CONECT     HB11    1 OB1
CONECT     HB21    1 OB2
CONECT     HB31    1 OB3
CONECT     HC11    1 OC1
CONECT     HC21    1 OC2
CONECT     HC31    1 OC3
CONECT     HD11    1 OD1
CONECT     HE11    1 OE1
CONECT     HE21    1 OE2
CONECT     HE31    1 OE3
END   
HET    PHF             40
HETNAM     PHF HF-OXO-PHOSPHATE CLUSTER PHF
FORMUL      PHF    H11 Hf5 O23 P1

RESIDUE   PHG     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HG
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      HG     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PHG             12
HETNAM     PHG PHENYLMERCURY
FORMUL      PHG    C6 H5 Hg1

RESIDUE   PHH     16
CONECT      C1     3 C2   C9  CL10
CONECT      C2     3 C1   C3   C6
CONECT      C3     4 C2   O4   H31  H32
CONECT      O4     2 C3   C5
CONECT      C5     3 O4   C6   O11
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   CL8  C9
CONECT      CL8    1 C8
CONECT      C9     3 C1   C8   CL9
CONECT      CL9    1 C9
CONECT     CL10    1 C1
CONECT      O11    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
END   
HET    PHH             16
HETSYN     PHH 4,5,6,7-TETRACHLORO-3H-ISOBENZOFURAN-1-ONE
HETNAM     PHH 4,5,6,7-TETRACHLORO-PHTHALIDE
FORMUL      PHH    C8 H2 Cl4 O2

RESIDUE   PHI     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  I
CONECT      I      1 CZ
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    PHI             23
HETNAM     PHI IODO-PHENYLALANINE
FORMUL      PHI    C9 H10 I1 N1 O2

RESIDUE   PHJ     19
CONECT      N      3 C    C1   H
CONECT      C      3 N    O    OXT
CONECT      O      2 C    N2
CONECT      OXT    1 C
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N2     3 O    H21  H22
CONECT      H      1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H21    1 N2
CONECT      H22    1 N2
END   
HET    PHJ             19
HETSYN     PHJ N-[(AMINOOXY)CARBONYL]ANILINE
HETNAM     PHJ N-[(AMINOOXY)CARBONYL]-N-PHENYLAMINE
FORMUL      PHJ    C7 H8 N2 O2

RESIDUE   PHK     27
CONECT      CB     4 CG   CA   H6   H7
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H1
CONECT      CD2    3 CG   CE2  H5
CONECT      CE1    3 CD1  CZ   H2
CONECT      CE2    3 CD2  CZ   H4
CONECT      CZ     3 CE1  CE2  H3
CONECT      O      2 C    H9
CONECT      C1     4 CL   C    H11  H12
CONECT      CL     1 C1
CONECT      C      4 O    C1   CA   H
CONECT      N      3 CA   H13  H14
CONECT      CA     4 CB   C    N    H8
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H1     1 CD1
CONECT      H5     1 CD2
CONECT      H2     1 CE1
CONECT      H4     1 CE2
CONECT      H3     1 CZ
CONECT      H9     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H      1 C
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H8     1 CA
END   
HET    PHK             27
HETNAM     PHK (2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BUTAN-2-OL
FORMUL      PHK    C10 H14 Cl1 N1 O1

RESIDUE   PHL     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    PHL             24
HETNAM     PHL L-PHENYLALANINOL
FORMUL      PHL    C9 H13 N1 O1

RESIDUE   PHM     25
CONECT      C1     4 C10  CL1  HM2  HM3
CONECT      N1     3 C2   H    H2
CONECT      C2     4 N1   C3   C10  HA
CONECT      C3     4 C2   C4   HB2  HB3
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   HD1
CONECT      C6     3 C4   C8   HD2
CONECT      C7     3 C5   C9   HE1
CONECT      C8     3 C6   C9   HE2
CONECT      C9     3 C7   C8   HZ
CONECT      C10    3 C1   C2   O1
CONECT      O1     1 C10
CONECT      CL1    1 C1
CONECT      HM2    1 C1
CONECT      HM3    1 C1
CONECT      H      1 N1
CONECT      H2     1 N1
CONECT      HA     1 C2
CONECT      HB2    1 C3
CONECT      HB3    1 C3
CONECT      HD1    1 C5
CONECT      HD2    1 C6
CONECT      HE1    1 C7
CONECT      HE2    1 C8
CONECT      HZ     1 C9
END   
HET    PHM             25
HETNAM     PHM (3S)-3-amino-1-chloro-4-phenylbutan-2-one
FORMUL      PHM    C10 H12 Cl1 N1 O1

RESIDUE   PHN     22
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   C7   C10
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C10
CONECT      C10    3 C6A  N10  C1A
CONECT      C1A    3 N1   C4A  C10
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    PHN             22
HETNAM     PHN 1,10-PHENANTHROLINE
FORMUL      PHN    C12 H8 N2

RESIDUE   PHO    138
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     2 C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  C1
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC HBC1 HBC2 HBC3
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    3 C3D  OBD  CBD
CONECT      OBD    1 CAD
CONECT      CBD    4 CHA  CAD  CGD  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  CED
CONECT      CED    4 O2D HED1 HED2 HED3
CONECT      C1     4 O2A  C2   H11  H12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT      HBD    1 CBD
CONECT     HED1    1 CED
CONECT     HED2    1 CED
CONECT     HED3    1 CED
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HNB    1 NB
CONECT      HND    1 ND
END   
HET    PHO            138
HETNAM     PHO PHEOPHYTIN A
FORMUL      PHO    C55 H74 N4 O5

RESIDUE   PHP    106
CONECT      C1     3 O1   OA1  N2
CONECT      O1     1 C1
CONECT      OA1    2 C1   CB1
CONECT      CB1    4 OA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CDB  CDL
CONECT      CDB    3 CG1  CEB HD11
CONECT      CDL    3 CG1  CEL HD12
CONECT      CEB    3 CDB  CZ1 HE11
CONECT      CEL    3 CDL  CZ1 HE12
CONECT      CZ1    3 CEB  CEL  HZ1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CGL  CGM  HB2
CONECT      CGL    4 CB2 HG21 HG22 HG23
CONECT      CGM    4 CB2 HG24 HG25 HG26
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  P3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CDD  CDN
CONECT      CDD    3 CG3  CED HD31
CONECT      CDN    3 CG3  CEN HD32
CONECT      CED    3 CDD  CZ3 HE31
CONECT      CEN    3 CDN  CZ3 HE32
CONECT      CZ3    3 CED  CEN  HZ3
CONECT      P3     4 CA3  O3   O3'  CA4
CONECT      O3     1 P3
CONECT      O3'    2 P3  HO3'
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 P3   N4   CB4  HA4
CONECT      CB4    4 CA4  CG4 HB41 HB42
CONECT      CG4    3 CB4  CDE  CDO
CONECT      CDE    3 CG4  CEE HD41
CONECT      CDO    3 CG4  CEO HD42
CONECT      CEE    3 CDE  CZ4 HE41
CONECT      CEO    3 CDO  CZ4 HE42
CONECT      CZ4    3 CEE  CEO  HZ4
CONECT      N5     3 CA5  C6   HN5
CONECT      CA5    4 N5   CB5  C5   HA5
CONECT      CB5    4 CA5  CGF  CGG  HB5
CONECT      CGF    4 CB5 HG51 HG52 HG53
CONECT      CGG    4 CB5 HG54 HG55 HG56
CONECT      C5     3 N4   CA5  O5
CONECT      O5     1 C5
CONECT      CB6    4 CG6  OA6 HB61 HB62
CONECT      CG6    3 CB6  CDG  CDQ
CONECT      CDG    3 CG6  CEG HD61
CONECT      CEG    3 CDG  CZ6 HE61
CONECT      CEQ    3 CDQ  CZ6 HE62
CONECT      CDQ    3 CG6  CEQ HD62
CONECT      CZ6    3 CEG  CEQ  HZ6
CONECT      OA6    2 CB6  C6
CONECT      C6     3 N5   OA6  O6
CONECT      O6     1 C6
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HD11    1 CDB
CONECT     HD12    1 CDL
CONECT     HE11    1 CEB
CONECT     HE12    1 CEL
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT     HG21    1 CGL
CONECT     HG22    1 CGL
CONECT     HG23    1 CGL
CONECT     HG24    1 CGM
CONECT     HG25    1 CGM
CONECT     HG26    1 CGM
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HD31    1 CDD
CONECT     HD32    1 CDN
CONECT     HE31    1 CED
CONECT     HE32    1 CEN
CONECT      HZ3    1 CZ3
xxCONECT     HO3'    1 O3'
CONECT      HN4    1 N4
CONECT      HA4    1 CA4
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HD41    1 CDE
CONECT     HD42    1 CDO
CONECT     HE41    1 CEE
CONECT     HE42    1 CEO
CONECT      HZ4    1 CZ4
CONECT      HN5    1 N5
CONECT      HA5    1 CA5
CONECT      HB5    1 CB5
CONECT     HG51    1 CGF
CONECT     HG52    1 CGF
CONECT     HG53    1 CGF
CONECT     HG54    1 CGG
CONECT     HG55    1 CGG
CONECT     HG56    1 CGG
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HD61    1 CDG
CONECT     HE61    1 CEG
CONECT     HE62    1 CEQ
CONECT     HD62    1 CDQ
CONECT      HZ6    1 CZ6
END   
HET    PHP            106
HETNAM     PHP (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINI
HETNAM   2 PHP C ACID
FORMUL      PHP    C42 H51 N4 O8 P1

RESIDUE   PHQ     18
CONECT      C1     3 O1   O2   CL1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      CL1    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
END   
HET    PHQ             18
HETNAM     PHQ benzyl chlorocarbonate
FORMUL      PHQ    C8 H7 Cl1 O2

RESIDUE   PHR     59
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O3P  O1P  O27
CONECT      O3P    1 P
CONECT      O1P    2 P    H1P
CONECT      O27    2 P    C20
CONECT      C20    4 O27  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H2P    1 O2P
xxCONECT      H1P    1 O1P
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    PHR             59
HETNAM     PHR 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL )
HETNAM   2 PHR  HEXANE 1-PHOSPHATE
FORMUL      PHR    C16 H27 N4 O11 P1

RESIDUE   PHS      7
CONECT      P      4 O1P  O2P  O3P  HP1
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HP1    1 P
END   
HET    PHS              7
HETNAM     PHS PHOSPHONIC ACID
FORMUL      PHS    H3 O3 P1

RESIDUE   PHT     18
CONECT      O8     1 C7
CONECT      O9     2 C7   H9
CONECT      C10    3 O11  O12  C2
CONECT      O11    1 C10
CONECT      O12    2 C10  H12
CONECT      C7     3 O8   O9   C3
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C10  C1   C3
CONECT      C3     3 C7   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H9     1 O9
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PHT             18
HETNAM     PHT PHTHALIC ACID
FORMUL      PHT    C8 H6 O4

RESIDUE   PHU     18
CONECT      C1     3 N1   N2   O1
CONECT      C2     3 C3   C4   N1
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C5   C6   H7
CONECT      N1     3 C1   C2   HN1
CONECT      N2     3 C1   HN2 HN2A
CONECT      O1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    PHU             18
HETSYN     PHU Phenylurea
HETNAM     PHU 1-phenylurea
FORMUL      PHU    C7 H8 N2 O1

RESIDUE   PHV     85
CONECT      C14    3 O14  O15  N13
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C41  H16 H16A
CONECT      C41    3 C16  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C22    3 C23  C21  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  C12
CONECT      C12    4 C21  C11  C31  H12
CONECT      C11    4 C12  C10  N13  H11
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N13    3 C14  C11 HN13
CONECT      C31    3 C12  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C31  C33  H32
CONECT      N9     3 C10  C8   C8C
CONECT      C8     4 N9   C7   C8A  H8
CONECT      C7     3 C8   O7   N6
CONECT      O7     1 C7
CONECT      C8A    4 C8   C8B  H8A H8AA
CONECT      C8B    4 C8A  C8C  H8B H8BA
CONECT      C8C    4 N9   C8B  H8C H8CA
CONECT      P      4 C5   OP1  OP2  OP3
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      C2     4 O2   C3   H2   H2A
CONECT      O2     2 C1   C2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 P    C4   N6   H5
CONECT      N6     3 C7   C5   HN6
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H8     1 C8
CONECT      H8A    1 C8A
CONECT     H8AA    1 C8A
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H8C    1 C8C
CONECT     H8CA    1 C8C
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PHV             85
HETNAM     PHV N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(
HETNAM   2 PHV 1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
FORMUL      PHV    C33 H40 N3 O8 P1

RESIDUE   PHW    106
CONECT      C14    3 O14  O15  N13
CONECT      O14    1 C14
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C41 H161 H162
CONECT      C41    3 C16  C46  C42
CONECT      C46    3 C41  C45  H46
CONECT      C45    3 C46  C44  H45
CONECT      C44    3 C45  C43  H44
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C41  C43  H42
CONECT      C22    3 C23  C21  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  C12
CONECT      C12    4 C21  C11  C31  H12
CONECT      C11    4 C12  C10  N13  H11
CONECT      C10    3 C11  O10  N9
CONECT      O10    1 C10
CONECT      N13    3 C14  C11 HN31
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N9     3 C10  C8   C8C
CONECT      C8     4 N9   C7   C8A  H8C
CONECT      C7     3 C8   O7   N6
CONECT      O7     1 C7
CONECT      C8A    4 C8   C8B H8A1 H8A2
CONECT      C8B    4 C8A  C8C H8B1 H8B2
CONECT      C8C    4 N9   C8B H8C1 H8C2
CONECT      OP1    2 P   HOP1
CONECT      OP4    2 P    H50
CONECT      OP3    2 P    C61
CONECT      C1     4 O2  HC11 HC12 HC13
CONECT      C2     3 C3   O2   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   P    N6   HC5
CONECT      O2     2 C1   C2
CONECT      C61    3 OP3 C411 C421
CONECT      OP2    2 P    C51
CONECT      C51    3 OP2  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C51  C55  H56
CONECT      N6     3 C7   C5   HN6
CONECT     C411    3 C61 C451 H441
CONECT     C421    3 C61 C431 H451
CONECT     C431    3C421 C441 H461
CONECT     C441    3C431 C451  H47
CONECT     C451    3C411 C441  H48
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HN31    1 N13
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H8C    1 C8
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
xxCONECT     HOP1    1 OP1
xxCONECT      H50    1 OP4
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      HN6    1 N6
CONECT     H441    1C411
CONECT     H451    1C421
CONECT     H461    1C431
CONECT      H47    1C441
CONECT      H48    1C451
END   
HET    PHW            106
HETNAM     PHW N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(
HETNAM   2 PHW 1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-
HETNAM   3 PHW methoxybut-3-en-1-yl}-L-prolinamide
FORMUL      PHW    C45 H48 N3 O9 P1

RESIDUE   PHX     34
CONECT      CAC    3 CAB  CAN  HAC
CONECT      CAB    3 CAC  CAM  HAB
CONECT      CAM    3 CAB  CAQ  HAM
CONECT      CAQ    3 CAM  CAR  HAQ
CONECT      CAR    3 CAQ  CAN  HAR
CONECT      CAN    3 CAC  CAR  CAO
CONECT      CAO    3 CAN  NAD  OAS
CONECT      NAD    2 CAO  CAE
CONECT      OAS    2 CAO  CAT
CONECT      CAT    3 OAS  OAU  CAE
CONECT      OAU    1 CAT
CONECT      CAE    3 NAD  CAT  CAF
CONECT      CAF    3 CAE  NAG  HAF
CONECT      NAG    3 CAF  CAH  HAG
CONECT      CAH    4 NAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    3 CAJ  OAL  OAP
CONECT      OAL    1 CAK
CONECT      OAP    2 CAK  HAP
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAF    1 CAF
CONECT      HAG    1 NAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAP    1 OAP
END   
HET    PHX             34
HETNAM     PHX 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL
HETNAM   2 PHX ]AMINO}BUTANOIC ACID
FORMUL      PHX    C14 H14 N2 O4

RESIDUE   PHY     31
CONECT      C1     4 C2   N1   P1   H1
CONECT      C2     4 C1   H21  H22  H23
CONECT      C1'    4 C2'  P1  H1'1 H1'2
CONECT      C2'    4 C1'  C3'  C    H2'
CONECT      C3'    4 C2' H3'1 H3'2 H3'3
CONECT      C      3 C2'  O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      N1     3 C1  HN11 HN12
CONECT      P1     4 C1   C1'  O1P  O2P
CONECT      O1P    1 P1
CONECT      O2P    2 P1   P2
CONECT      P2     4 O2P  O3P  O4P  O5P
CONECT      O3P    1 P2
CONECT      O4P    2 P2  HO4P
CONECT      O5P    2 P2  HO5P
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT      HO2    1 O2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
xxCONECT     HO4P    1 O4P
xxCONECT     HO5P    1 O5P
END   
HET    PHY             31
HETNAM     PHY 1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHOSPHORYL-PHOSPHINIC 
HETNAM   2 PHY ACID
FORMUL      PHY    C6 H15 N1 O7 P2

RESIDUE   PHZ     16
CONECT      N1     3 N2  HN11 HN12
CONECT      N2     3 N1   CG   HN2
CONECT      CG     3 N2   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    PHZ             16
HETNAM     PHZ 1-PHENYLHYDRAZINE
FORMUL      PHZ    C6 H8 N2

RESIDUE    PI      6
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     2 P    HO4
xxCONECT      HO4    1 O4
END   
HET    PI               6
HETNAM     PI  HYDROGENPHOSPHATE ION
FORMUL      PI     H1 O4 P1 2-

RESIDUE   PI0     74
CONECT      C1     4 C4   C5   C3   H1
CONECT      C2     3 C20  O2   N3
CONECT      O3     1 S1
CONECT      C4     4 C1   C6   H4   H4A
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C7     3 C8   C12  H7
CONECT      C9     4 S1   C8   H9   H9A
CONECT      C10    3 C12  C11  H10
CONECT      C15    3 O1   N17  C5
CONECT      C16    3 C17  C25  H16
CONECT      C17    3 C16  C22  H17
CONECT      C18    4 C19  C28  N17  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C2   C19  H20 H20A
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C23  C25  H24
CONECT      C26    3 C22  N1   N2
CONECT      C28    3 C18  O30  N31
CONECT      C32    4 N31  C25  H32 H32A
CONECT      O1     1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      O30    1 C28
CONECT      N31    3 C28  C32 HN31
CONECT      C22    3 C17  C23  C26
CONECT      C25    3 C16  C24  C32
CONECT      N1     2 C26  HN1
CONECT      O2     1 C2
CONECT      N3     3 C2   HN3 HN3A
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C1   C15  N4   H5
CONECT      C3     4 C1   H3   H3A  H3B
CONECT      S1     4 O3   C9   N4   O4
CONECT      O4     1 S1
CONECT      C8     3 C7   C9   C13
CONECT      C12    3 C7   C10  H12
CONECT      C11    3 C10  C13  H11
CONECT      C13    3 C8   C11  H13
CONECT      N2     3 C26  HN2 HN2A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN17    1 N17
CONECT     HN31    1 N31
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    PI0             74
HETNAM     PI0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-me
HETNAM   2 PI0 thyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]penta
HETNAM   3 PI0 nediamide
FORMUL      PI0    C26 H36 N6 O5 S1

RESIDUE   PI1    102
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41 H42A
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  C33
CONECT      C28    4 N27  C29  C31  H28
CONECT      C29    3 C28  O30  N34
CONECT      O30    1 C29
CONECT      C31    4 C28  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 N27  C32 H331 H332
CONECT      N34    3 C29  C35  H34
CONECT      C35    4 N34  C36  C38  H35
CONECT      C36    3 C35  O37  N42
CONECT      O37    1 C36
CONECT      C38    4 C35  C39  C40  H38
CONECT      C39    4 C38  C41 H391 H392
CONECT      C40    4 C38 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT      N42    3 C36  C43  H42
CONECT      C43    4 N42  C44  C46  H43
CONECT      C44    3 C43  O45  N49
CONECT      O45    1 C44
CONECT      C46    4 C43  C47  C48  H46
CONECT      C47    4 C46 H471 H472 H473
CONECT      C48    4 C46 H481 H482 H483
CONECT      N49    3 C44 H491 H492
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 N34
CONECT      H35    1 C35
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H42    1 N42
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 N49
CONECT     H492    1 N49
END   
HET    PI1            102
HETSYN     PI1 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1
HETNAM     PI1 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY
HETNAM   2 PI1 CLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HY
HETNAM   3 PI1 DROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBA
HETNAM   4 PI1 MOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE
FORMUL      PI1    C34 H53 N7 O8

RESIDUE   PI2     68
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    PI2             68
HETSYN     PI2 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2
HETNAM     PI2 2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DI
HETNAM   2 PI2 OXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13
HETNAM   3 PI2 (17),14-TRIEN-8-YL}-ACETAMIDE
FORMUL      PI2    C23 H36 N4 O5

RESIDUE   PI3     70
CONECT      C1     4 C4   C22  H11 H12A
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N12
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C7   C13  H12
CONECT      C13    4 N12  C14  C23  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C20  H17
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C17  C19  O21
CONECT      O21    2 C20  C22
CONECT      C22    4 C1   O21 H221 H222
CONECT      C23    4 C13  O24  C25  H23
CONECT      O24    2 C23  H24
CONECT      C25    4 C23  N26 H251 H252
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  H29
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 O24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 N26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    PI3             70
HETSYN     PI3 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3
HETNAM     PI3 11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPY
HETNAM   2 PI3 L-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(1
HETNAM   3 PI3 7),14-TRIENE-6,9-DIONE
FORMUL      PI3    C24 H39 N3 O4

RESIDUE   PI4     82
CONECT      C1     4 C4   C23  H11  H12
CONECT      C2     3 O3   C4   N5
CONECT      O3     1 C2
CONECT      C4     4 C1   C2   H41  H42
CONECT      N5     3 C2   C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N13
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      N13    3 C7   C14  H13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C21  H18
CONECT      C19    3 C16  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C18  C20  O22
CONECT      O22    2 C21  C23
CONECT      C23    4 C1   O22 H231 H232
CONECT      C24    4 C14  O25  C26  H24
CONECT      O25    2 C24  H25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C28  C32
CONECT      C28    4 N27  C29  C33  H28
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N27  C31 H321 H322
CONECT      C33    3 C28  O34  N39
CONECT      O34    1 C33
CONECT      C35    4 C36  C37  C38  N39
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    4 C35 H381 H382 H383
CONECT      N39    3 C33  C35  H39
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H39    1 N39
END   
HET    PI4             82
HETSYN     PI4 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4
HETNAM     PI4 1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICY
HETNAM   2 PI4 CLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HY
HETNAM   3 PI4 DROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMI
HETNAM   4 PI4 DE
FORMUL      PI4    C28 H43 N5 O6

RESIDUE   PI5    102
CONECT      C1     4 C2   C5   H11  H12
CONECT      C2     4 C1   N6   H21 H22A
CONECT      C3     3 O4   C5   N6
CONECT      O4     1 C3
CONECT      C5     4 C1   C3   H51  H52
CONECT      N6     3 C2   C3   C7
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      C11    3 C7   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15  C22  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C21  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C19  C20  O25
CONECT      C22    4 C14  C23  O24  H22
CONECT      C23    4 C22  N26 H231 H232
CONECT      O24    2 C22  H24
CONECT      O25    2 C21  H25
CONECT      N26    3 C23  C27  H26
CONECT      C27    4 N26  C28  C37  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  C32
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C34  H31
CONECT      C32    3 C29  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C31  C33  O35
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C49 H361 H362
CONECT      C37    3 C27  O38  N39
CONECT      O38    1 C37
CONECT      N39    3 C37  C40  H39
CONECT      C40    4 N39  C41  C43  H40
CONECT      C41    3 C40  O42  N47
CONECT      O42    1 C41
CONECT      C43    4 C40  C44  C45  H43
CONECT      C44    4 C43  C46 H441 H442
CONECT      C45    4 C43 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      N47    3 C41  C48  H47
CONECT      C48    4 N47  C49 H481 H482
CONECT      C49    4 C36  C48 H491 H492
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H25    1 O25
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H47    1 N47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
END   
HET    PI5            102
HETSYN     PI5 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
HETNAM     PI5 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11
HETNAM   2 PI5 .2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYD
HETNAM   3 PI5 ROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PY
HETNAM   4 PI5 RROLIDIN-1-YL)-BUTYRAMIDE
FORMUL      PI5    C37 H53 N5 O7

RESIDUE   PI6     91
CONECT      O1     1 C
CONECT      C      3 O1   O2   N
CONECT      O2     2 C    CT
CONECT      CT     4 O2   C1   C2   C3
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     4 CA   OXT  CM   HC
CONECT      OXT    2 C4   HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C4   N1   HM2  HM3
CONECT      N1     3 CM   CA1  H1
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O    N2
CONECT      O      1 C5
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1 CE11 HD11
CONECT     CD21    3 CG1 CE21 HD21
CONECT     CE11    3CD11  CZ1 HE11
CONECT     CE21    3CD21  CZ1 HE21
CONECT      CZ1    3CE11 CE21  OH
CONECT      N2     3 C5   CA2  H2
CONECT      CA2    4 N2   C6   CB2  HA2
CONECT      C6     3 CA2  O3   N3
CONECT      O3     1 C6
CONECT      CB2    4 CA2 CG11  CG2  HB
CONECT     CG11    4 CB2 CD12 HG12 HG13
CONECT      CG2    4 CB2 HG21 HG22 HG23
CONECT     CD12    4CG11 HD12 HD13 HD14
CONECT      OH     2 CZ1  C8
CONECT      N3     3 C6   CA3  H3
CONECT      CA3    4 N3   C7  HA21  HA3
CONECT      C7     4 CA3  C8   H89  H99
CONECT      C8     4 OH   C7   H14  H24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HC     1 C4
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT     HD11    1CD11
CONECT     HD21    1CD21
CONECT     HE11    1CE11
CONECT     HE21    1CE21
CONECT      H2     1 N2
CONECT      HA2    1 CA2
CONECT      HB     1 CB2
CONECT     HG12    1CG11
CONECT     HG13    1CG11
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD12    1CD12
CONECT     HD13    1CD12
CONECT     HD14    1CD12
CONECT      H3     1 N3
CONECT     HA21    1 CA3
CONECT      HA3    1 CA3
CONECT      H14    1 C8
CONECT      H24    1 C8
CONECT      H89    1 C7
CONECT      H99    1 C7
END   
HET    PI6             91
HETSYN     PI6 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 6
HETNAM     PI6 [1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BIC
HETNAM   2 PI6 YCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YLAMINO
HETNAM   3 PI6 )-2-HYDROXY-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      PI6    C33 H48 N4 O6

RESIDUE   PI7    101
CONECT      C1     4 C2   H11 H12A H13A
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   O8   N12
CONECT      O8     1 C7
CONECT      C9     4 C6   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C7   C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  O24
CONECT      C21    4 C13  C22  O23  H21
CONECT      C22    4 C21  N25 H221 H222
CONECT      O23    2 C21  H23
CONECT      O24    2 C20  H24
CONECT      N25    3 C22  C26  H25
CONECT      C26    4 N25  C27  C36  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  C31
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C33  H30
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C30  C32  O34
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C48 H351 H352
CONECT      C36    3 C26  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36  C39  H38
CONECT      C39    4 N38  C40  C42  H39
CONECT      C40    3 C39  O41  N46
CONECT      O41    1 C40
CONECT      C42    4 C39  C43  C44  H42
CONECT      C43    4 C42  C45 H431 H432
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT      N46    3 C40  C47  H46
CONECT      C47    4 N46  C48 H471 H472
CONECT      C48    4 C35  C47 H481 H482
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 O23
CONECT      H24    1 O24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 N38
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H46    1 N46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
END   
HET    PI7            101
HETSYN     PI7 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7
HETNAM     PI7 N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11
HETNAM   2 PI7 .2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDR
HETNAM   3 PI7 OXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLA
HETNAM   4 PI7 MINO-BUTYRAMIDE
FORMUL      PI7    C36 H53 N5 O7

RESIDUE   PI8    105
CONECT      N1     3 C2   C10 HN11
CONECT      C2     4 N1   C1   C3   H21
CONECT      C1     4 C2   O1   C9   H11
CONECT      O1     2 C1  HO11
CONECT      C9     4 C1   C8   H91  H92
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C4     3 C3   C5   H41
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C7   C5   H61
CONECT      C11    4 C12  C10  C19 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17 H181
CONECT      C14    3 C13  C15 H141
CONECT      C17    3 C18  C16 H171
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C17  C15 H161
CONECT      C10    3 N1   C11  O2
CONECT      O2     1 C10
CONECT      C19    4 C11  C20 H191 H192
CONECT      O3     2 C20 HO31
CONECT      C20    4 C19  O3   C21 H201
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22 HN21
CONECT      C22    4 N2   C23  C30 H221
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C29    3 C24  C28 H291
CONECT      C28    3 C29  C27 H281
CONECT      C27    3 C26  C28  O6
CONECT      O6     2 C27  C41
CONECT      C30    3 C22  O4   N3
CONECT      O4     1 C30
CONECT      N3     3 C30  C31 HN31
CONECT      C31    4 N3   C32  C36 H311
CONECT      C32    4 C31  C33  C34 H321
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    3 C31  O5   N4
CONECT      O5     1 C36
CONECT      N4     3 C36  C37 H41N
CONECT      C37    4 N4   C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 O6   C40 H411 H412
CONECT     HN11    1 N1
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT     HO11    1 O1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H141    1 C14
CONECT     H171    1 C17
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HO31    1 O3
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN21    1 N2
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H291    1 C29
CONECT     H281    1 C28
CONECT     HN31    1 N3
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H41N    1 N4
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    PI8            105
HETSYN     PI8 MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
HETNAM     PI8 N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZ
HETNAM   2 PI8 ABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL
HETNAM   3 PI8 -(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANE
HETNAM   4 PI8 AMIDE
FORMUL      PI8    C41 H54 N4 O6

RESIDUE   PI9     91
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   O1   N1
CONECT      O1     1 C6
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      N1     3 C6   C7  HN11
CONECT      C7     4 N1   C8   C11  H71
CONECT      C8     4 C7   C10  C9   H81
CONECT      C10    4 C8  H101 H102 H103
CONECT      C9     4 C8   H91  H92  H93
CONECT      C11    3 C7   O2   N2
CONECT      O2     1 C11
CONECT      N2     3 C11  C12 HN21
CONECT      C12    4 N2   C13  C20 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C19    3 C14  C18 H191
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C16  C18  O3
CONECT      O3     2 C17  C1
CONECT      C1     4 C2   O3   H11  H12
CONECT      C20    4 C12  O4   C21  H20
CONECT      O4     2 C20  HO4
CONECT      C21    4 C20  N3  H211 H212
CONECT      N3     3 C21  C22  S
CONECT      C22    4 N3   C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C26  C25 H241
CONECT      C26    4 C24 H261 H262 H263
CONECT      C25    4 C24 H251 H252 H253
CONECT      S      4 N3   O6   O5   C27
CONECT      O6     1 S
CONECT      O5     1 S
CONECT      C27    3 S    C32  C28
CONECT      C32    3 C27  C31 H321
CONECT      C28    3 C27  C29 H281
CONECT      C31    3 C32  C30 H311
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C31  C29  N4
CONECT      N4     3 C30 HN41 HN42
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN11    1 N1
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H20    1 C20
CONECT      HO4    1 O4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H321    1 C32
CONECT     H281    1 C28
CONECT     H311    1 C31
CONECT     H291    1 C29
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PI9             91
HETNAM     PI9 (10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENESULFON
HETNAM   2 PI9 YL-1''-AMINO-3''-METHYLBUTYL)ETHYL]-8,11-DIOXO-10-ISOPR
HETNAM   3 PI9 OPYL-2-OXA-9,12-DIAZABICYCLO [13.2.2]NONADECA-15,17,18-
HETNAM   4 PI9 TRIENE
FORMUL      PI9    C32 H48 N4 O6 S1

RESIDUE   PIA     36
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      N3     3 C1   C2   CA3
CONECT      C2     3 N3   O2   CA2
CONECT      O2     1 C2
CONECT      CA2    3 N2   C2   CB2
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   O31
CONECT      O3     1 C3
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      O31    2 C3   HO'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HO'    1 O31
END   
HET    PIA             36
HETNAM     PIA [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-
HETNAM   2 PIA oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
FORMUL      PIA    C14 H15 N3 O4

RESIDUE   PIB     67
CONECT      C1     4 C2   C6   O1   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C1   C5   O6   HC6
CONECT      O1     2 C1   P1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   P3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      P1     4 O1   O11  O12  O13
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1   C7
CONECT      P3     4 O3   O31  O32  O33
CONECT      O31    2 P3  HO31
CONECT      O32    1 P3
CONECT      O33    2 P3  HO33
CONECT      C7     4 O13  C8  HC71 HC72
CONECT      C8     4 C7   C9   O14  HC8
CONECT      C9     4 C8   O15 HC91 HC92
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C15  O14  O17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      O14    2 C8   C14
CONECT      O15    2 C9   C10
CONECT      O16    1 C10
CONECT      O17    1 C14
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
xxCONECT     HO11    1 O11
xxCONECT     HO31    1 O31
xxCONECT     HO33    1 O33
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    PIB             67
HETSYN     PIB D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O
HETSYN   2 PIB -BUTANOYLGLYCERYL,3-O-PHOSPHO
HETNAM     PIB 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(P
HETNAM   2 PIB HOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL 
HETNAM   3 PIB BUTANOATE
FORMUL      PIB    C17 H32 O16 P2

RESIDUE   PIC     29
CONECT      C1     4 C2   F1   F2   P
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   HC3
CONECT      C7     3 C8   C12  C6
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  C5
CONECT      C11    3 C2   C10 HC11
CONECT      C12    3 C7   O1   O2
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C7   C5   HC6
CONECT      O1     2 C12  HO1
CONECT      O2     1 C12
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      P      4 C1   OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      HC3    1 C3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC11    1 C11
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HO1    1 O1
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
END   
HET    PIC             29
HETNAM     PIC 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC 
HETNAM   2 PIC ACID
FORMUL      PIC    C12 H9 F2 O5 P1

RESIDUE   PID     96
CONECT      C1     4 C2   C6   CM1  O1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   O2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   CM2  CM3
CONECT      C6     4 C1   C5   C7   O1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   O3   O4
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  O4
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CM4
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  CM5
CONECT      C22    3 C21  C23  H22
CONECT      C23    2 C22  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    4 C24  C26  CM6  CM7
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C24  C28  CM8  O5
CONECT      C30    3 C31  O6   O7
CONECT      C31    4 C30 H311 H312 H313
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C5  HM21 HM22 HM23
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      CM4    4 C14 HM41 HM42 HM43
CONECT      CM5    4 C21 HM51 HM52 HM53
CONECT      CM6    4 C25 HM61 HM62 HM63
CONECT      CM7    4 C25 HM71 HM72 HM73
CONECT      CM8    4 C29 HM81 HM82 HM83
CONECT      O1     2 C1   C6
CONECT      O2     2 C3   HO2
CONECT      O3     1 C10
CONECT      O4     2 C10  C12
CONECT      O5     2 C29  HO5
CONECT      O6     2 C27  C30
CONECT      O7     1 C30
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      HO2    1 O2
CONECT      HO5    1 O5
END   
HET    PID             96
HETNAM     PID PERIDININ
FORMUL      PID    C39 H50 O7

RESIDUE   PIE    137
CONECT      P      4 O11  O12  O13  O14
CONECT      O11    2 P    C1
CONECT      O12    1 P
CONECT      O13    1 P
CONECT      O14    2 P    C5'
CONECT      C1     4 O11  C2   H11  H12
CONECT      C2     4 C1   C3   O21  H21
CONECT      C3     4 C2   O31  H31  H32
CONECT      O31    2 C3   C31
CONECT      O32    1 C31
CONECT      C31    3 O31  O32  C32
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      O21    2 C2   C21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C47 H291
CONECT      C47    3 C29  C48 H471
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C50  C52 H511 H512
CONECT      C1'    4 C2'  C6'  O1' H1'1
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3' H3'1
CONECT      C4'    4 C3'  C5'  O4' H4'1
CONECT      C5'    4 O14  C4'  C6' H5'1
CONECT      C6'    4 C1'  C5'  O6' H6'1
CONECT      O1'    2 C1' HO11
CONECT      O2'    2 C2' HO21
CONECT      O3'    2 C3' HO31
CONECT      O4'    2 C4' HO41
CONECT      O6'    2 C6' HO61
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C54 H551 H552 H553
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45 H461 H462 H453
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H471    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
CONECT     HO11    1 O1'
CONECT     HO21    1 O2'
CONECT     HO31    1 O3'
CONECT     HO41    1 O4'
CONECT     HO61    1 O6'
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H453    1 C46
END   
HET    PIE            137
HETNAM     PIE 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
FORMUL      PIE    C43 H80 O13 P1 1-

RESIDUE   PIF     91
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C8   O13  H7   H7A
CONECT      C8     4 C7   C9   O14  H8
CONECT      C9     4 C8   O15  H9   H9A
CONECT      C10    3 C11  O15  O16
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    1 P1
CONECT      C12    4 C11  C13  H12 H12A
CONECT      O12    2 P1  HO12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    2 P1   C7
CONECT      C14    4 C13  C15  H14 H14A
CONECT      O14    2 C8   C18
CONECT      C15    4 C14  C16  H15 H15A
CONECT      O15    2 C9   C10
CONECT      C16    4 C15  C17  H16 H16A
CONECT      O16    1 C10
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O17    1 C18
CONECT      C18    3 O14  O17  C19
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      O41    2 P4  HO41
CONECT      O42    2 P4  HO42
CONECT      O43    1 P4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
xxCONECT     HO41    1 O41
xxCONECT     HO42    1 O42
END   
HET    PIF             91
HETSYN     PIF L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE, D(+)SN1,
HETSYN   2 PIF 2DI-O-OCTANOYLGLYCERYL
HETNAM     PIF (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetra
HETNAM   2 PIF hydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p
HETNAM   3 PIF ropane-1,2-diyl dioctanoate
FORMUL      PIF    C25 H48 O16 P2

RESIDUE   PIG     24
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   C5
CONECT      C5     4 O3   C6   H51  H52
CONECT      C6     4 C5   O4   H61  H62
CONECT      O4     2 C6   HO4
CONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO4    1 O4
END   
HET    PIG             24
HETNAM     PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL
FORMUL      PIG    C6 H14 O4

RESIDUE   PIH     12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   I6
CONECT      I6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    PIH             12
HETNAM     PIH IODOPHENYL
FORMUL      PIH    C6 H5 I1

RESIDUE   PII    137
CONECT      OI1    2 P1   CI1
CONECT      P1     4 OI1  O11  O13  O12
CONECT      O11    2 P1   H11
CONECT      O13    1 P1
CONECT      O12    2 P1   C21
CONECT      C21    4 O12  C24 H211 H212
CONECT      C24    4 C21  O29  C25  H24
CONECT      O29    2 C24  CO9
CONECT      C25    4 C24  O26 H251 H252
CONECT      O26    2 C25  CO6
CONECT      CO9    3 O29  OC9  CR1
CONECT      OC9    1 CO9
CONECT      CO6    3 O26  OC6  CL1
CONECT      OC6    1 CO6
CONECT      CR1    4 CO9  CR2 HR11 HR12
CONECT      CR2    4 CR1  CR3 HR21 HR22
CONECT      CL1    4 CO6  CL2 HL11 HL12
CONECT      CL2    4 CL1  CL3 HL21 HL22
CONECT      CR3    4 CR2  CR4 HR31 HR32
CONECT      CR4    4 CR3  CR5 HR41 HR42
CONECT      CR5    4 CR4  CR6 HR51 HR52
CONECT      CR6    4 CR5  CR7 HR61 HR62
CONECT      CR7    4 CR6  CR8 HR71 HR72
CONECT      CR8    4 CR7  CR9 HR81 HR82
CONECT      CR9    4 CR8  CRA HR91 HR92
CONECT      CRA    4 CR9  CRB  HC'  HF
CONECT      CRB    4 CRA  CRC  HG   HG1
CONECT      CRC    4 CRB  CRD  HH   HH1
CONECT      CRD    4 CRC  CRE  HI   HJ
CONECT      CRE    4 CRD  CRF  HK   HL
CONECT      CRF    4 CRE  CRG  HM   HN
CONECT      CRG    4 CRF  HO   HP   HQ
CONECT      CL3    4 CL2  CL4 HL31 HL32
CONECT      CL4    4 CL3  CL5 HL41 HL42
CONECT      CL5    4 CL4  CL6 HL51 HL52
CONECT      CL6    4 CL5  CL7 HL61 HL62
CONECT      CL7    4 CL6  CL8 HL71 HL72
CONECT      CL8    4 CL7  CL9 HL81 HL82
CONECT      CL9    4 CL8  CLA HL91 HL92
CONECT      CLA    4 CL9  CLB  HR   HS
CONECT      CLB    4 CLA  CLC  HT   HU
CONECT      CLC    4 CLB  CLD  HV   HW
CONECT      CLD    4 CLC  CLE  HX1  HX2
CONECT      CLE    4 CLD  CLF  HY1  HY2
CONECT      CLF    4 CLE  HZ1  HZ2  HZ3
CONECT      CI1    4 OI1  CI2  CI6  HI1
CONECT      CI2    4 CI1  CI3  OI2  HI2
CONECT      CI3    4 CI2  CI4  OI3  HI3
CONECT      CI4    4 CI3  CI5  OI4  HI4
CONECT      CI5    4 CI4  CI6  OI5  HI5
CONECT      CI6    4 CI1  CI5  OI6  HI6
CONECT      OI2    2 CI2  HA
CONECT      OI3    2 CI3  HB
CONECT      OI4    2 CI4  HC
CONECT      OI5    2 CI5  HD
CONECT      OI6    2 CI6  HE
xxCONECT      H11    1 O11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HR11    1 CR1
CONECT     HR12    1 CR1
CONECT     HR21    1 CR2
CONECT     HR22    1 CR2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HR31    1 CR3
CONECT     HR32    1 CR3
CONECT     HR41    1 CR4
CONECT     HR42    1 CR4
CONECT     HR51    1 CR5
CONECT     HR52    1 CR5
CONECT     HR61    1 CR6
CONECT     HR62    1 CR6
CONECT     HR71    1 CR7
CONECT     HR72    1 CR7
CONECT     HR81    1 CR8
CONECT     HR82    1 CR8
CONECT     HR91    1 CR9
CONECT     HR92    1 CR9
CONECT      HC'    1 CRA
CONECT      HF     1 CRA
CONECT      HG     1 CRB
CONECT      HG1    1 CRB
CONECT      HH     1 CRC
CONECT      HH1    1 CRC
CONECT      HI     1 CRD
CONECT      HJ     1 CRD
CONECT      HK     1 CRE
CONECT      HL     1 CRE
CONECT      HM     1 CRF
CONECT      HN     1 CRF
CONECT      HO     1 CRG
CONECT      HP     1 CRG
CONECT      HQ     1 CRG
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL51    1 CL5
CONECT     HL52    1 CL5
CONECT     HL61    1 CL6
CONECT     HL62    1 CL6
CONECT     HL71    1 CL7
CONECT     HL72    1 CL7
CONECT     HL81    1 CL8
CONECT     HL82    1 CL8
CONECT     HL91    1 CL9
CONECT     HL92    1 CL9
CONECT      HR     1 CLA
CONECT      HS     1 CLA
CONECT      HT     1 CLB
CONECT      HU     1 CLB
CONECT      HV     1 CLC
CONECT      HW     1 CLC
CONECT      HX1    1 CLD
CONECT      HX2    1 CLD
CONECT      HY1    1 CLE
CONECT      HY2    1 CLE
CONECT      HZ1    1 CLF
CONECT      HZ2    1 CLF
CONECT      HZ3    1 CLF
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI6    1 CI6
CONECT      HA     1 OI2
CONECT      HB     1 OI3
CONECT      HC     1 OI4
CONECT      HD     1 OI5
CONECT      HE     1 OI6
END   
HET    PII            137
HETNAM     PII 2-[(HYDROXY{[(2R,3R,5S,6R)-2,3,4,5,6-PENTAHYDROXYCYCLOH
HETNAM   2 PII EXYL]OXY}PHOSPHORYL)OXY]-1-[(PALMITOYLOXY)METHYL]ETHYL 
HETNAM   3 PII HEPTADECANOATE
FORMUL      PII    C42 H81 O13 P1

RESIDUE   PIL     43
CONECT     CL25    1 C24
CONECT      C24    3CL25  C23  C18
CONECT      C23    3 C24  N22  H23
CONECT      N22    2 C23  C21
CONECT      C21    3 N22  C19  H21
CONECT      C19    3 C21 CL20  C18
CONECT     CL20    1 C19
CONECT      C18    3 C24  C19  N16
CONECT      N16    3 C18  C15  H16
CONECT      C15    3 N16  O17  C14
CONECT      O17    1 C15
CONECT      C14    3 C15  C13  C1
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C9   H12
CONECT      C9     3 C12  O10  C2
CONECT      O10    2 C9   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      C2     3 C9   C1   O3
CONECT      C1     3 C14  C2   H1
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C4   C7   H81  H82
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H16    1 N16
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    PIL             43
HETSYN     PIL PICLAMILAST
HETNAM     PIL 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHO
HETNAM   2 PIL XYBENZAMIDE
FORMUL      PIL    C18 H18 Cl2 N2 O3

RESIDUE   PIM     19
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    PIM             19
HETNAM     PIM 4-PHENYL-1H-IMIDAZOLE
FORMUL      PIM    C9 H8 N2

RESIDUE   PIN     36
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     3 C2   C3   C4
CONECT      C3     4 N1   C4'  H31  H32
CONECT      C4     4 N1   C3'  H41  H42
CONECT      C1'    4 C2'  S1' H1'1 H1'2
CONECT      C2'    4 C1'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C3'  C4'
CONECT      C3'    4 C4   N1' H3'1 H3'2
CONECT      C4'    4 C3   N1' H4'1 H4'2
CONECT      S1     4 C1   O1   O2   O3
CONECT      S1'    4 C1'  O1'  O2'  O3'
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      O1'    1 S1'
CONECT      O2'    1 S1'
CONECT      O3'    2 S1' HO3'
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HO3    1 O3
CONECT     HO3'    1 O3'
END   
HET    PIN             36
HETSYN     PIN PIPES; 1,4-PIPERAZINEDIETHANESULFONIC ACID
HETNAM     PIN PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)
FORMUL      PIN    C8 H18 N2 O6 S2

RESIDUE   PIO     96
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   O51  O52  O53
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      O11    2 P1   H11
CONECT      O12    1 P1
CONECT      O13    2 P1   C1C
CONECT      C1A    3 O1A  C2A  O2C
CONECT      O1A    1 C1A
CONECT      C1B    3 O1B  C2B  O3C
CONECT      O1B    1 C1B
CONECT      C1C    4 O13  C2C  H1C H1CA
CONECT      C2A    4 C1A  C3A  H2A H2AA
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C1A  C2C
CONECT      C3A    4 C2A  C4A  H3A H3AA
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      C3C    4 C2C  O3C  H3C H3CA
CONECT      O3C    2 C1B  C3C
CONECT      O41    2 P4   H41
CONECT      O42    1 P4
CONECT      O43    2 P4   H43
CONECT      C4A    4 C3A  C5A  H4A H4AA
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      O51    2 P5   H51
CONECT      O52    2 P5   H52
CONECT      O53    1 P5
CONECT      C5A    4 C4A  C6A  H5A H5AA
CONECT      C5B    4 C4B  C6B  H5B H5BA
CONECT      C6A    4 C5A  C7A  H6A H6AA
CONECT      C6B    4 C5B  C7B  H6B H6BA
CONECT      C7A    4 C6A  C8A  H7A H7AA
CONECT      C7B    4 C6B  C8B  H7B H7BA
CONECT      C8A    4 C7A  H8A H8AA H8AB
CONECT      C8B    4 C7B  H8B H8BA H8BB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT     H2AA    1 C2A
CONECT     H3AA    1 C3A
CONECT     H4AA    1 C4A
CONECT     H5AA    1 C5A
CONECT     H6AA    1 C6A
CONECT     H7AA    1 C7A
CONECT     H8AA    1 C8A
CONECT     H8AB    1 C8A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT     H2BA    1 C2B
CONECT     H3BA    1 C3B
CONECT     H4BA    1 C4B
CONECT     H5BA    1 C5B
CONECT     H6BA    1 C6B
CONECT     H7BA    1 C7B
CONECT     H8BA    1 C8B
CONECT     H8BB    1 C8B
CONECT      H2C    1 C2C
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO6    1 O6
xxCONECT      H41    1 O41
xxCONECT      H43    1 O43
xxCONECT      H51    1 O51
xxCONECT      H52    1 O52
xxCONECT      H11    1 O11
END   
HET    PIO             96
HETSYN     PIO dioctanoyl l-alpha-phosphatidyl-d-myo-inositol 4,5-diph
HETSYN   2 PIO osphate
HETNAM     PIO [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,
HETNAM   2 PIO 3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-ph
HETNAM   3 PIO osphoryl]oxy-propyl] octanoate
FORMUL      PIO    C25 H49 O19 P3

RESIDUE   PIP     17
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    PIP             17
HETNAM     PIP PIPERIDINE
FORMUL      PIP    C5 H11 N1

RESIDUE   PIQ     29
CONECT      N      3 C2   HN1  HN2
CONECT      C2     3 N    N1   N3
CONECT      N1     3 C2   C7A  CM
CONECT      C7A    3 N1   C7   C3A
CONECT      C7     3 C7A  C6   H7
CONECT      C6     3 C7   C1'  C5
CONECT      C1'    3 C6   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N3     2 C2   C3A
CONECT      CM     4 N1   HM1  HM2  HM3
CONECT      C3A    3 C7A  N3   N4
CONECT      N4     2 C3A  C5
CONECT      C5     3 C6   N4   H5
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H7     1 C7
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5     1 C5
END   
HET    PIQ             29
HETNAM     PIQ 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
FORMUL      PIQ    C13 H12 N4

RESIDUE   PIR     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C2   C2'  N4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PIR             32
HETNAM     PIR 2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL
FORMUL      PIR    C11 H16 N2 O3

RESIDUE   PIS     12
CONECT      P1     4 O1   O2   O3   O5
CONECT      O1     2 P1   P2
CONECT      P2     4 O1   S1   O4   O6
CONECT      S1     1 P2
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      O4     2 P2   HO4
CONECT      O5     1 P1
CONECT      O6     1 P2
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
END   
HET    PIS             12
HETSYN     PIS THIOPYROPHOSPHATE
HETNAM     PIS TRIHYDROGEN THIODIPHOSPHATE
FORMUL      PIS    H3 O6 P2 S1 1-

RESIDUE   PIT     30
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  OAD
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O1     2 C12  H1
CONECT      O2     2 C3   HA
CONECT      O3     2 C1   H3
CONECT      OAD    2 C11  HAD
CONECT      H3     1 O3
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H1     1 O1
CONECT      HAD    1 OAD
END   
HET    PIT             30
HETSYN     PIT 4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL
HETNAM     PIT PICEATANNOL
FORMUL      PIT    C14 H12 O4

RESIDUE   PIU     42
CONECT      S1     4 O1   O2   N1   C5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 C6   C2   H1
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   C15
CONECT      C5     3 S1   C4   C6
CONECT      C15    4 C2   C16 H151 H152
CONECT      C16    4 C15  N2  H161 H162
CONECT      N2     3 C16  C10  C11
CONECT      C7     3 C11  C8   H7
CONECT      C9     3 C10  C8   H9
CONECT      C10    3 N2   C9   C14
CONECT      C11    3 N2   C7   C13
CONECT      C8     3 C7   C9   C12
CONECT      C12    4 C8  H121 H122 H123
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    PIU             42
HETSYN     PIU 1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM
HETNAM     PIU 1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYR
HETNAM   2 PIU IDINIUM
FORMUL      PIU    C16 H21 N2 O2 S1 1+

RESIDUE   PIV     17
CONECT      CT     4 C1   C2   C3   C
CONECT      C1     4 CT   H11  H12  H13
CONECT      C2     4 CT   H21  H22  H23
CONECT      C3     4 CT   H31  H32  H33
CONECT      C      3 CT   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    PIV             17
HETNAM     PIV PIVALIC ACID
FORMUL      PIV    C5 H10 O2

RESIDUE   PIW     19
CONECT      N1     3 C2   C5   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    PIW             19
HETNAM     PIW 1-phenyl-1H-imidazole
FORMUL      PIW    C9 H8 N2

RESIDUE   PIX     46
CONECT      O9     1 C8
CONECT      C8     3 O9   N3   OXT
CONECT      N3     3 C8   C2   C4
CONECT      C2     4 N3   C1  H21C H22C
CONECT      C1     4 C2   C6  H11C H12C
CONECT      C4     4 N3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C1   C5   C7   H6
CONECT      C7     4 C6   C12 H71C H72C
CONECT      C12    3 C7   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C15  C17  O18
CONECT      O18    2 C16  C19
CONECT      C19    3 O18  C20  N24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C24  H21
CONECT      N24    2 C19  C23
CONECT      C23    3 N24  C24  H23
CONECT      C24    3 C21  C23  C25
CONECT      C25    4 C24  F28  F26  F27
CONECT      F28    1 C25
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      OXT    2 C8   HOT
CONECT      HOT    1 OXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H6     1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    PIX             46
HETNAM     PIX 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper
HETNAM   2 PIX idine-1-carboxylic acid
FORMUL      PIX    C19 H19 F3 N2 O3

RESIDUE   PIY     19
CONECT      N1     3 C2   C4   HN1
CONECT      C2     3 N1   N3   C6
CONECT      N3     2 C2   C5
CONECT      C4     3 N1   C5   H4
CONECT      C5     3 N3   C4   H5
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HN1    1 N1
END   
HET    PIY             19
HETNAM     PIY 2-phenyl-1H-imidazole
FORMUL      PIY    C9 H8 N2

RESIDUE   PJ2     54
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAT
CONECT      OAC    1 CAU
CONECT      OAD    2 CAT HOAD
CONECT      OAE    2 CAW HOAE
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAX  HAI
CONECT      CAJ    3 CAN  CAV  HAJ
CONECT      CAK    4 CAA  CAO  HAK HAKA
CONECT      CAL    4 CAF  CAP  HAL HALA
CONECT      CAM    4 CAG  CAX  HAM HAMA
CONECT      CAN    4 CAJ  CAW  HAN HANA
CONECT      CAO    4 CAK  CAQ  HAO HAOA
CONECT      CAP    4 CAL  CAR  HAP HAPA
CONECT      CAQ    4 CAO  CAS  HAQ HAQA
CONECT      CAR    4 CAP  CAT  HAR HARA
CONECT      CAS    4 CAQ  CAW  HAS HASA
CONECT      CAT    3 OAB  OAD  CAR
CONECT      CAU    3 OAC  CAH  CAV
CONECT      CAV    3 CAJ  CAU  CAX
CONECT      CAW    4 OAE  CAN  CAS  HAW
CONECT      CAX    4 CAI  CAM  CAV  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    PJ2             54
HETSYN     PJ2 delta12-prostaglandine J2
HETNAM     PJ2 (5Z,12Z,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic
HETNAM   2 PJ2  acid
FORMUL      PJ2    C20 H30 O4

RESIDUE   PJ7     14
CONECT      N1     3 C5   HN1 HN1A
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O3     2 C6   C8
CONECT      C5     3 N1   C6   C7
CONECT      C6     3 O3   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 O3   C7   C9
CONECT      C9     3 O1   O2   C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    PJ7             14
HETNAM     PJ7 4-aminofuran-2-carboxylic acid
FORMUL      PJ7    C5 H5 N1 O3

RESIDUE   PJA     40
CONECT      O      1 CAN
CONECT      CAN    3 O    CBB  H2
CONECT      CBB    3 CAN  CBF  CAX
CONECT      CBF    3 CBB  OAS  CBG
CONECT      OAS    2 CBF  CBE
CONECT      CBE    3 OAS  CBA  CBD
CONECT      CBA    3 CBE  CAU  CAL
CONECT      CAU    3 CBA  OAH  OAE
CONECT      OAH    1 CAU
CONECT      OAE    2 CAU  H4
CONECT      CAL    3 CBA  CAZ  H5
CONECT      CAZ    3 CAL  OAQ  CAY
CONECT      OAQ    2 CAZ  CAA
CONECT      CAA    4 OAQ  H6   H7   H8
CONECT      CAY    3 CAZ  CAD  CBD
CONECT      CAD    4 CAY  H9   H10  H11
CONECT      CBD    3 CBE  CAY  OAR
CONECT      OAR    2 CBD  CBC
CONECT      CBC    3 OAR  OAG  CBG
CONECT      OAG    1 CBC
CONECT      CBG    3 CBF  CBC  CAW
CONECT      CAW    3 CBG  CAC  CAK
CONECT      CAC    4 CAW  H12  H13  H14
CONECT      CAK    3 CAW  CAX  H15
CONECT      CAX    3 CBB  CAK  OAJ
CONECT      OAJ    2 CAX  H16
CONECT      H2     1 CAN
CONECT      H4     1 OAE
CONECT      H5     1 CAL
CONECT      H6     1 CAA
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAD
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAK
CONECT      H16    1 OAJ
END   
HET    PJA             40
HETSYN     PJA Psoromic acid
HETNAM     PJA 4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-di
HETNAM   2 PJA benzo[b,e][1,4]dioxepine-6-carboxylic acid
FORMUL      PJA    C18 H14 O8

RESIDUE   PJC     49
CONECT      C5     3 C6   C10  C2
CONECT      C6     3 C5   N7   C27
CONECT      C8     3 N12  N7   N9
CONECT      C10    3 C5   N9   H10
CONECT      N12    3 C8   C13  C23
CONECT      C13    4 N12  C16  H13 H13A
CONECT      C20    4 C19  C23  H20 H20A
CONECT      C28    3 C27  C29  C35
CONECT      F1     1 C2
CONECT      C2     4 C5   F1   F3   F4
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      N7     2 C6   C8
CONECT      N9     2 C8   C10
CONECT      C16    4 C13  C19  H16 H16A
CONECT      C19    3 C20  C16  O26
CONECT      C23    4 N12  C20  H23 H23A
CONECT      O26    1 C19
CONECT      C27    3 C6   C28  C32
CONECT      C29    3 C28  N30  O34
CONECT      N30    3 C29  C32 HN30
CONECT      C32    3 C27  N30  O33
CONECT      O33    1 C32
CONECT      O34    1 C29
CONECT      C35    3 C28  C36  C41
CONECT      C36    3 C35  N38  H36
CONECT      N38    3 C36  C40 HN38
CONECT      C40    3 N38  C41  C48
CONECT      C41    3 C35  C40  C42
CONECT      C42    3 C41  C44  H42
CONECT      C44    3 C42  C46  H44
CONECT      C46    3 C44  C48  H46
CONECT      C48    3 C40  C46  H48
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN30    1 N30
CONECT      H36    1 C36
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT     HN38    1 N38
END   
HET    PJC             49
HETNAM     PJC 3-(1H-indol-3-yl)-4-[2-(4-oxopiperidin-1-yl)-5-(trifluo
HETNAM   2 PJC romethyl)pyrimidin-4-yl]-1H-pyrrole-2,5-dione
FORMUL      PJC    C22 H16 F3 N5 O3

RESIDUE   PJJ     46
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C2   C3   H3
CONECT      C2     4 C1   O1   C10  H4
CONECT      O1     2 C2   H5
CONECT      C3     4 C1   C4   H6   H7
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H8
CONECT      C6     3 C4   C8   H9
CONECT      C7     3 C5   C9   H10
CONECT      C8     3 C6   C9   H11
CONECT      C9     3 C7   C8   H12
CONECT      C10    4 C2   CA   H13  H14
CONECT      CA     4 C10  C    C13  H15
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C13    4 CA   C14  H16  H17
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H18
CONECT      C16    3 C14  C18  H19
CONECT      C17    3 C15  C19  H20
CONECT      C18    3 C16  C19  H21
CONECT      C19    3 C17  C18  H22
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 O1
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 CA
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    PJJ             46
HETNAM     PJJ (2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic 
HETNAM   2 PJJ acid
FORMUL      PJJ    C19 H23 N1 O3

RESIDUE   PK0     42
CONECT      N4     3 C4   C5   C3
CONECT      C31    4 C3   H1   H2   H3
CONECT      C4     4 N4   H4   H5   H6
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   N1
CONECT      O5     1 C5
CONECT      C5     3 N4   O5   N1
CONECT      C3     4 N4   C31  C2   C1B
CONECT      C1B    3 C3   C2B  C6B
CONECT      C2B    3 C1B  C3B  H7
CONECT      C3B    3 C2B  C4B  H8
CONECT      C4B    3 C3B  C5B  O4
CONECT      C5B    3 C4B  C6B  H9
CONECT      C6B    3 C1B  C5B  H10
CONECT      O4     2 C4B  H11
CONECT      N1     3 C2   C5   C1A
CONECT      C1A    3 N1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H12
CONECT      C3A    3 C2A  C4A  H13
CONECT      C4A    3 C3A  C5A  C41
CONECT      C5A    3 C4A  C6A  C51
CONECT      C6A    3 C1A  C5A  H14
CONECT      C41    2 C4A  N41
CONECT      N41    1 C41
CONECT      C51    4 C5A  F1   F2   F3
CONECT      F1     1 C51
CONECT      F2     1 C51
CONECT      F3     1 C51
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C2B
CONECT      H8     1 C3B
CONECT      H9     1 C5B
CONECT      H10    1 C6B
CONECT      H11    1 O4
CONECT      H12    1 C2A
CONECT      H13    1 C3A
CONECT      H14    1 C6A
END   
HET    PK0             42
HETNAM     PK0 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimida
HETNAM   2 PK0 zolidin-1-yl]-2-(trifluoromethyl)benzonitrile
FORMUL      PK0    C19 H14 F3 N3 O3

RESIDUE   PK1     38
CONECT      N4     3 C4   C5   C3
CONECT      C31    4 C3   H1   H2   H3
CONECT      C4     4 N4   H4   H5   H6
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   N1
CONECT      S5     1 C5
CONECT      C5     3 N4   S5   N1
CONECT      C3     4 N4   C31  C2   C1B
CONECT      C1B    3 C3   C2B  C6B
CONECT      C2B    3 C1B  C3B  H7
CONECT      C3B    3 C2B  C4B  H8
CONECT      C4B    3 C3B  C5B  O4
CONECT      C5B    3 C4B  C6B  H9
CONECT      C6B    3 C1B  C5B  H10
CONECT      O4     2 C4B  H11
CONECT      N1     3 C2   C5   C1A
CONECT      C1A    3 N1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H12
CONECT      C3A    3 C2A  C4A  H13
CONECT      C4A    3 C3A  C5A  CL2
CONECT      C5A    3 C4A  C6A  CL1
CONECT      C6A    3 C1A  C5A  H14
CONECT      CL1    1 C5A
CONECT      CL2    1 C4A
CONECT      H1     1 C31
CONECT      H2     1 C31
CONECT      H3     1 C31
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C2B
CONECT      H8     1 C3B
CONECT      H9     1 C5B
CONECT      H10    1 C6B
CONECT      H11    1 O4
CONECT      H12    1 C2A
CONECT      H13    1 C3A
CONECT      H14    1 C6A
END   
HET    PK1             38
HETNAM     PK1 (5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dim
HETNAM   2 PK1 ethyl-2-thioxoimidazolidin-4-one
FORMUL      PK1    C17 H14 Cl2 N2 O2 S1

RESIDUE   PK2     54
CONECT      C2     3 O14  N3   C1
CONECT      O14    1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N15  N5
CONECT      N15    3 C4  HN15 HN1A
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C10  C1
CONECT      C10    3 C6   C18  C9
CONECT      C18    4 C10  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C27  C23  H22
CONECT      C27    4 C22  C26  H27 H27A
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C9     3 C10  N11  C8
CONECT      N11    2 C9   C12
CONECT      C12    3 N11  N16  N13
CONECT      N16    3 C12  C17 HN16
CONECT      C17    4 N16  H17 H17A H17B
CONECT      N13    3 C12  C8  HN13
CONECT      C8     3 C9   N13  C7
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C2   C6   C7
CONECT      HN3    1 N3
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN13    1 N13
CONECT      H7     1 C7
END   
HET    PK2             54
HETNAM     PK2 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methyla
HETNAM   2 PK2 mino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      PK2    C19 H27 N7 O1

RESIDUE   PK3     34
CONECT      N6     3 C11  C7   HN6
CONECT      C11    3 N6   N5   N4
CONECT      N5     3 C11  C12  HN5
CONECT      C12    4 N5   H12 H12A H12B
CONECT      N4     2 C11  C6
CONECT      C6     3 N4   C7   C5
CONECT      C7     3 N6   C6   C8
CONECT      C8     3 C7   C9   C3
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C3     3 C8   N2   C2
CONECT      N2     2 C3   C4
CONECT      C4     3 N2   N3   N1
CONECT      N3     3 C4   HN3 HN3A
CONECT      N1     3 C4   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     3 C3   C1   C5
CONECT      C5     3 C6   C2   H5
CONECT      C10    4 C9   O2   H10 H10A
CONECT      O2     2 C10  HO2
CONECT      HN6    1 N6
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HO2    1 O2
END   
HET    PK3             34
HETNAM     PK3 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-
HETNAM   2 PK3 8H-imidazo[4,5-g]quinazolin-8-one
FORMUL      PK3    C12 H14 N6 O2

RESIDUE   PKC     29
CONECT      N1     3 C1   H1   H15
CONECT      C1     4 N1   C2   C3   H2
CONECT      C2     4 C1   O1   C10  H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      C10    4 C2   N2   H12  H13
CONECT      N2     3 C10  H14  H16
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N2
CONECT      H15    1 N1
CONECT      H16    1 N2
END   
HET    PKC             29
HETNAM     PKC (2R,3S)-1,3-diamino-4-phenylbutan-2-ol
FORMUL      PKC    C10 H16 N2 O1

RESIDUE   PKF    104
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3  H22A  H21
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      N1     3 C1   C9   C10
CONECT      C9     4 N1   C12  H92  H91
CONECT      C10    4 N1   C11  C13  H10
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 C9   C11 H122 H121
CONECT      C13    3 C10  O3   N2
CONECT      O3     1 C13
CONECT      N2     3 C13  C15  H2
CONECT      C14    4 C17  C19 H142 H141
CONECT      C15    4 N2   C16  C18  H15
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C14  C16 H172 H171
CONECT      C18    3 C15  O4   N4
CONECT      O4     1 C18
CONECT      C19    4 C14  N3  H192 H191
CONECT      N3     4 C19  H33  H32 H31A
CONECT      N20    3 C28  P1   H20
CONECT      O5     2 P1   H5O
CONECT      O6     1 P1
CONECT      C21    3 C28  O7   N5
CONECT      C22    3 C23  C27  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C31  H24
CONECT      N4     3 C18  C25 H4N1
CONECT      C25    4 N4   C26  P1   H25
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    3 C22  C26  C30
CONECT      C28    4 N20  C21  C29  H28
CONECT      C29    4 C28 H293 H292 H291
CONECT      O7     1 C21
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      P1     4 N20  O5   O6   C25
CONECT      C32    4 O8  H323 H322 H321
CONECT      O8     2 C32  C37
CONECT      N5     3 C21  C33  C34
CONECT      C33    4 N5   C36 H332 H331
CONECT      C34    4 N5   C35  C37  H34
CONECT      C35    4 C34  C36 H352 H351
CONECT      C36    4 C33  C35 H362 H361
CONECT      C37    3 O8   C34  O9
CONECT      O9     1 C37
CONECT     H22A    1 C2
CONECT      H21    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H10    1 C10
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H2     1 N2
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H15    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H33    1 N3
CONECT      H32    1 N3
CONECT     H31A    1 N3
CONECT      H20    1 N20
xxCONECT      H5O    1 O5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H4N1    1 N4
CONECT      H25    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT      H28    1 C28
CONECT     H293    1 C29
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H323    1 C32
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H332    1 C33
CONECT     H331    1 C33
CONECT      H34    1 C34
CONECT     H352    1 C35
CONECT     H351    1 C35
CONECT     H362    1 C36
CONECT     H361    1 C36
END   
HET    PKF            104
HETNAM     PKF CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-PRO-OME
FORMUL      PKF    C36 H52 N6 O9 P1 1+

RESIDUE   PKR     20
CONECT      N      3 CA   CD   C6
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      C6     4 N    HC   HE   HF
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HC     1 C6
CONECT      HE     1 C6
CONECT      HF     1 C6
CONECT      HXT    1 OXT
END   
HET    PKR             20
HETNAM     PKR (2S)-1-methylpyrrolidine-2-carbaldehyde
FORMUL      PKR    C6 H11 N1 O2

RESIDUE   PL0     19
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C7     3 N1   N2   N3
CONECT      N1     3 C5   C7   HN1
CONECT      N2     3 C7  HN21 HN22
CONECT      N3     2 C7   HN3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
END   
HET    PL0             19
HETNAM     PL0 1-phenylguanidine
FORMUL      PL0    C7 H9 N3

RESIDUE   PL1    148
CONECT      C1     3 C2   NA   O1
CONECT      C10    3 C12  C9   NG
CONECT      C12    3 C10  NH   O12
CONECT      C13    4 C14  C30  NH   H13
CONECT      C14    4 C13  C27  OH1  H14
CONECT      C2     4 C1   C3   NB   H2
CONECT      C27    3 C14  C28  NJ
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NI   NJ   H29
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      C30    3 C13  NK   O30
CONECT      C31    4 C33  CB   NK   H31
CONECT      C33    4 C31  C34  OH2  H33
CONECT      C34    4 C33  C36  CC   H34
CONECT      C36    3 C34  NL   O36
CONECT      C37    4 C38  C40  NL   H37
CONECT      C38    4 C37  CD   OH3  H38
CONECT      C4     3 C5   ND   O4
CONECT      C40    3 C37  NM   O40
CONECT      C41    4 C42  NM   H1E  H1X
CONECT      C42    4 C41  C43  H2E  H2X
CONECT      C43    3 C42  NN   S43
CONECT      C44    3 C45  S43  H44
CONECT      C45    3 C44  C46  NN
CONECT      C46    3 C45  NO   S46
CONECT      C47    3 C48  S46  H47
CONECT      C48    3 C47  C49  NO
CONECT      C49    3 C48  NP   O49
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C51    4 C52  NP   H6E  H6X
CONECT      C52    4 C51  C53  H7E  H7X
CONECT      C53    4 C52  NQ   H8E  H8X
CONECT      C54    4 C56  CE   NQ   H54
CONECT      C56    3 C54  C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C6     4 C5   C7   NC   H6
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C56  C60  H61
CONECT      C7     3 C6   NE   NG
CONECT      C8     3 C9   NE   NF
CONECT      C9     3 C10  C8   CA
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      CC     4 C34  HCA  HCB  HCC
CONECT      CD     4 C38  HDA  HDB  HDC
CONECT      CE     4 C54  HEA  HEB  HEC
CONECT      NA     3 C1   HA1  HA2
CONECT      NB     3 C2   HB1  HB2
CONECT      NC     3 C3   C6   HNC
CONECT      ND     3 C4   HD1  HD2
CONECT      NE     2 C7   C8
CONECT      NF     3 C8   HF1  HF2
CONECT      NG     3 C10  C7   CO
CONECT      NH     3 C12  C13  HNH
CONECT      NI     3 C28  C29  HNI
CONECT      NJ     2 C27  C29
CONECT      NK     3 C30  C31  HNK
CONECT      NL     3 C36  C37  HNL
CONECT      NM     3 C40  C41  HNM
CONECT      NN     2 C43  C45
CONECT      NO     2 C46  C48
CONECT      NP     3 C49  C51  HNP
CONECT      NQ     3 C53  C54  HNQ
CONECT      O1     1 C1
CONECT      O12    1 C12
CONECT      O1P    2 O2P  CO
CONECT      O2P    2 O1P  H2P
CONECT      O30    1 C30
CONECT      O36    1 C36
CONECT      O4     1 C4
CONECT      O40    1 C40
CONECT      O49    1 C49
CONECT      OH1    2 C14  HO1
CONECT      OH2    2 C33  HO2
CONECT      OH3    2 C38  HO3
CONECT      S43    2 C43  C44
CONECT      S46    2 C46  C47
CONECT      CO     2 NG   O1P
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H2     1 C2
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6E    1 C51
CONECT      H6X    1 C51
CONECT      H7E    1 C52
CONECT      H7X    1 C52
CONECT      H8E    1 C53
CONECT      H8X    1 C53
CONECT      H54    1 C54
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H6     1 C6
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HEC    1 CE
CONECT      HA1    1 NA
CONECT      HA2    1 NA
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      HNC    1 NC
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      HF1    1 NF
CONECT      HF2    1 NF
CONECT      HNH    1 NH
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      HNL    1 NL
CONECT      HNM    1 NM
CONECT      HNP    1 NP
CONECT      HNQ    1 NQ
CONECT      H2P    1 O2P
CONECT      HO1    1 OH1
CONECT      HO2    1 OH2
CONECT      HO3    1 OH3
END   
HET    PL1            148
HETNAM     PL1 COBALT (III)-DEGLYCOPEPLEOMYCIN
FORMUL      PL1    C48 H68 Co1 N17 O12 S2 1+

RESIDUE   PL2     48
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      P      4 OP2  OP3  OP1  OP4
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP1    2 P   HOP1
CONECT      OP4    2 P    C5M
CONECT      C5M    4 C5   OP4 H5M1 H5M2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ  HNH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
END   
HET    PL2             48
HETNAM     PL2 (4-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-
HETNAM   2 PL2 5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPH
HETNAM   3 PL2 ATE
FORMUL      PL2    C13 H24 N5 O5 P1

RESIDUE   PL3     51
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      O1     2 C1   HO
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   CA  H9C1 H9C2
CONECT      CA     4 C9   CB  HAC1 HAC2
CONECT      CB     4 CA   CC  HBC1 HBC2
CONECT      CC     4 CB   CD  HCC1 HCC2
CONECT      CD     4 CC   CE  HDC1 HDC2
CONECT      CE     4 CD   CF  HEC1 HEC2
CONECT      CF     4 CE   CG  HFC1 HFC2
CONECT      CG     4 CF  HGC1 HGC2 HGC3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HFC1    1 CF
CONECT     HFC2    1 CF
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HGC3    1 CG
CONECT      HO     1 O1
END   
HET    PL3             51
HETNAM     PL3 HEXADECAN-1-OL
FORMUL      PL3    C16 H34 O1

RESIDUE   PL4     52
CONECT      CB     4 CAL  CA   HB   HBA
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CBA    4 NAR  CAU  CAN HBAA
CONECT      N      3 CA   HN   HNA
CONECT      OAI    1 PBB
CONECT      PBB    4 OAI  OAJ  OAE  OAS
CONECT      OAJ    2 PBB HOAJ
CONECT      OAE    2 PBB HOAE
CONECT      OAS    2 PBB  CAP
CONECT      CAP    4 OAS  CAW  HAP HAPA
CONECT      CAW    3 CAP  CAK  CAY
CONECT      CAK    3 CAW  NAQ  HAK
CONECT      NAQ    2 CAK  CAV
CONECT      CAV    3 CAA  NAQ  CAX
CONECT      CAX    3 CAV  OAH  CAY
CONECT      OAH    2 CAX HOAH
CONECT      CAY    3 CAW  CAX  CAO
CONECT      CAO    4 CAY  NAR  HAO HAOA
CONECT      NAR    3 CBA  CAO HNAR
CONECT      CAU    3 CBA  OAG  OAD
CONECT      OAG    2 CAU HOAG
CONECT      OAD    1 CAU
CONECT      CAN    4 CBA  CAL  HAN HANA
CONECT      CAL    4 CB   CAN  HAL HALA
CONECT      CA     4 CB   N    C    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HBAA    1 CBA
CONECT      HN     1 N
CONECT      HNA    1 N
xxCONECT     HOAJ    1 OAJ
xxCONECT     HOAE    1 OAE
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAK    1 CAK
CONECT     HOAH    1 OAH
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAR    1 NAR
CONECT     HOAG    1 OAG
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HA     1 CA
CONECT      HO     1 O
END   
HET    PL4             52
HETNAM     PL4 (2S,6S)-2-amino-6-[({3-hydroxy-2-methyl-5-[(phosphonoox
HETNAM   2 PL4 y)methyl]pyridin-4-yl}methyl)amino]heptanedioic acid
FORMUL      PL4    C15 H24 N3 O9 P1

RESIDUE   PL5     50
CONECT      OAI    2 PBB HOAI
CONECT      PBB    4 OAI  OAJ  OAE  OAS
CONECT      OAJ    2 PBB HOAJ
CONECT      OAE    1 PBB
CONECT      OAS    2 PBB  CAP
CONECT      CAP    4 OAS  CAW  HAP HAPA
CONECT      CAW    3 CAP  CAL  CAY
CONECT      CAL    3 CAW  NAR  HAL
CONECT      NAR    2 CAL  CAV
CONECT      CAV    3 NAR  CAA  CAX
CONECT      CAA    4 CAV  HAA HAAA HAAB
CONECT      CAX    3 CAV  OAH  CAY
CONECT      OAH    2 CAX HOAH
CONECT      CAY    3 CAW  CAX  CAK
CONECT      CAK    3 CAY  NAQ  HAK
CONECT      NAQ    2 CAK  CBA
CONECT      CBA    4 NAQ  CAU  CAO  HBA
CONECT      CAU    3 CBA  OAG  OAD
CONECT      OAG    1 CAU
CONECT      OAD    2 CAU HOAD
CONECT      CAO    4 CBA  CAM  HAO HAOA
CONECT      CAM    4 CAO  CB   HAM HAMA
CONECT      CB     4 CAM  CA   HB   HBB
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      N      3 CA   HN   HNA
xxCONECT     HOAI    1 OAI
xxCONECT     HOAJ    1 OAJ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAL    1 CAL
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT      HBA    1 CBA
CONECT     HOAD    1 OAD
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HB     1 CB
CONECT      HBB    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN     1 N
CONECT      HNA    1 N
END   
HET    PL5             50
HETNAM     PL5 (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosph
HETNAM   2 PL5 onooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedio
HETNAM   3 PL5 ic acid
FORMUL      PL5    C15 H22 N3 O9 P1

RESIDUE   PL6     42
CONECT      OAE    1 PAY
CONECT      PAY    4 OAE  OAI  OAD  OAQ
CONECT      OAI    2 PAY HOAI
CONECT      OAD    2 PAY HOAD
CONECT      OAQ    2 PAY  CAN
CONECT      CAN    4 OAQ  CAU  HAN HANA
CONECT      CAU    3 CAN  CAK  CAW
CONECT      CAK    3 CAU  NAO  HAK
CONECT      NAO    2 CAK  CAT
CONECT      CAT    3 NAO  CAA  CAV
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAV    3 CAT  OAH  CAW
CONECT      OAH    2 CAV HOAH
CONECT      CAW    3 CAU  CAV  CAJ
CONECT      CAJ    3 CAW  N    HAJ
CONECT      N      2 CAJ  CA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C   HOXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     3 CG   OE2  OE1
CONECT      OE2    2 CD  HOE2
CONECT      OE1    1 CD
xxCONECT     HOAI    1 OAI
xxCONECT     HOAD    1 OAD
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAK    1 CAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HA     1 CA
CONECT     HOXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOE2    1 OE2
END   
HET    PL6             42
HETNAM     PL6 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyri
HETNAM   2 PL6 din-4-yl}methylidene)-L-glutamic acid
FORMUL      PL6    C13 H17 N2 O9 P1

RESIDUE   PL7     45
CONECT      O16    2 C9   H16
CONECT      C9     3 O16  O17  C10
CONECT      O17    1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C8  H111 H112
CONECT      C8     3 C11  C12  N1
CONECT      C12    3 C8   O19  O18
CONECT      O19    1 C12
CONECT      O18    2 C12  H18
CONECT      N1     2 C8   O13
CONECT      O13    2 N1   C5
CONECT      C5     4 O13  C3  H5C1 H5C2
CONECT      C3     4 C5   C4   N2   H3
CONECT      C4     3 C3   O14  OXT
CONECT      O14    1 C4
CONECT      N2     3 C3   C6   H2
CONECT      C6     3 N2   O15  C7
CONECT      O15    1 C6
CONECT      C7     4 C6   O34 H7C1 H7C2
CONECT      O34    2 C7   C35
CONECT      C35    3 O34  C40  C36
CONECT      C40    3 C35  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C38  C36  H37
CONECT      C36    3 C35  C37  H36
CONECT      OXT    2 C4   HOT
CONECT      H16    1 O16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 O18
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H3     1 C3
CONECT      H2     1 N2
CONECT      HOT    1 OXT
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H40    1 C40
CONECT      H36    1 C36
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
END   
HET    PL7             45
HETSYN     PL7 PHENYLACETYL LACTIVICIN
HETNAM     PL7 (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}
HETNAM   2 PL7 IMINO)PENTANEDIOIC ACID
FORMUL      PL7    C16 H18 N2 O9

RESIDUE   PL8     49
CONECT      CAA    4 CAT H1AA H2AA H3AA
CONECT      OAB    1 CAZ
CONECT      OAC    1 PBA
CONECT      OAD    2 CAK HOAD
CONECT      OAE    2 CAW HOAE
CONECT      OAF    2 PBA  H21
CONECT      OAG    2 PBA  H22
CONECT      CAH    3 CAI  CAU  HAH
CONECT      CAI    3 CAH  CAX  HAI
CONECT      CAJ    3 NAR  CAV  HAJ
CONECT      CAK    4 OAD  CAL H1AK H2AK
CONECT      CAL    4 CAK  CAM H1AL H2AL
CONECT      CAM    4 CAL  CAU H1AM H2AM
CONECT      CAN    4 NAP  CAY H1AN H2AN
CONECT      CAO    4 OAS  CAV H1AO H2AO
CONECT      NAP    3 CAN  CAX HNAP
CONECT      NAQ    3 CAU  CAZ HNAQ
CONECT      NAR    2 CAJ  CAT
CONECT      OAS    2 CAO  PBA
CONECT      CAT    3 CAA  NAR  CAW
CONECT      CAU    3 CAH  CAM  NAQ
CONECT      CAV    3 CAJ  CAO  CAY
CONECT      CAW    3 OAE  CAT  CAY
CONECT      CAX    3 CAI  NAP  CAZ
CONECT      CAY    3 CAN  CAV  CAW
CONECT      CAZ    3 OAB  NAQ  CAX
CONECT      PBA    4 OAC  OAF  OAG  OAS
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     H1AK    1 CAK
CONECT     H2AK    1 CAK
CONECT     H1AL    1 CAL
CONECT     H2AL    1 CAL
CONECT     H1AM    1 CAM
CONECT     H2AM    1 CAM
CONECT     H1AN    1 CAN
CONECT     H2AN    1 CAN
CONECT     H1AO    1 CAO
CONECT     H2AO    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
xxCONECT      H21    1 OAF
xxCONECT      H22    1 OAG
END   
HET    PL8             49
HETNAM     PL8 [5-hydroxy-4-({[6-(3-hydroxypropyl)-2-oxo-1,2-dihydropy
HETNAM   2 PL8 ridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl di
HETNAM   3 PL8 hydrogen phosphate
FORMUL      PL8    C16 H22 N3 O7 P1

RESIDUE   PL9    135
CONECT      C2     3 C3   C1   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   C52
CONECT      C6     3 C5   C1   C53
CONECT      C1     3 C2   C6   O2
CONECT      C7     4 C3   C8  HC71 HC72
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49 H511 H512 H513
CONECT      C52    4 C5  H521 H522 H523
CONECT      C53    4 C6  H531 H532 H533
CONECT      O1     1 C4
CONECT      O2     1 C1
CONECT      HC2    1 C2
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC8    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    PL9            135
HETSYN     PL9 PLASTOQUINONE 9
HETNAM     PL9 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6
HETNAM   2 PL9 ,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHE
HETNAM   3 PL9 XADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUI
HETNAM   4 PL9 NONE
FORMUL      PL9    C53 H80 O2

RESIDUE   PLA     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB1  CB2  C
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CG     3 CB1  OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    PLA             44
HETSYN     PLA N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PLA 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PLA LMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID
FORMUL      PLA    C13 H19 N2 O9 P1

RESIDUE   PLB     38
CONECT     CL20    1 C16
CONECT      C16    3CL20  C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15 CL19  C13
CONECT     CL19    1 C14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C11
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      N10    3 C11  C2   H10
CONECT      C2     3 N10  C3   C1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O21
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     3 C1   O9   O8
CONECT      O9     1 C7
CONECT      O8     2 C7   HO8
CONECT      O21    2 C5   C22
CONECT      C22    3 O21  N27  N23
CONECT      N27    2 C22  C26
CONECT      C26    3 N27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N23  H24
CONECT      N23    2 C22  C24
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H10    1 N10
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
END   
HET    PLB             38
HETSYN     PLB 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
HETNAM     PLB 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BEN
HETNAM   2 PLB ZOIC ACID
FORMUL      PLB    C18 H11 Cl2 N3 O4

RESIDUE   PLC    107
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C'     3 C1'  O'   O2
CONECT      C1'    4 C'   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  CA' H9'1 H9'2
CONECT      CA'    4 C9'  CB' HT'1 HT'2
CONECT      CB'    4 CA' HE'1 HE'2 HE'3
CONECT      CB     3 C1B  OB   O3
CONECT      C1B    4 CB   C2B H1A1 H1A2
CONECT      C2B    4 C1B  C3B H2A1 H2A2
CONECT      C3B    4 C2B  C4B H3A1 H3A2
CONECT      C4B    4 C3B  C5B H4A1 H4A2
CONECT      C5B    4 C4B  C6B H5A1 H5A2
CONECT      C6B    4 C5B  C7B H6A1 H6A2
CONECT      C7B    4 C6B  C8B H7A1 H7A2
CONECT      C8B    4 C7B  C9B H8A1 H8A2
CONECT      C9B    4 C8B  CAA H9A1 H9A2
CONECT      CAA    4 C9B  CBA HTA1 HTA2
CONECT      CBA    4 CAA HEA1 HEA2 HEA3
CONECT      O'     1 C'
CONECT      OB     1 CB
CONECT      O2     2 C2   C'
CONECT      O3     2 C3   CB
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     HT'1    1 CA'
CONECT     HT'2    1 CA'
CONECT     HE'1    1 CB'
CONECT     HE'2    1 CB'
CONECT     HE'3    1 CB'
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H3A1    1 C3B
CONECT     H3A2    1 C3B
CONECT     H4A1    1 C4B
CONECT     H4A2    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT     H7A1    1 C7B
CONECT     H7A2    1 C7B
CONECT     H8A1    1 C8B
CONECT     H8A2    1 C8B
CONECT     H9A1    1 C9B
CONECT     H9A2    1 C9B
CONECT     HTA1    1 CAA
CONECT     HTA2    1 CAA
CONECT     HEA1    1 CBA
CONECT     HEA2    1 CBA
CONECT     HEA3    1 CBA
xxCONECT     HOP2    1 O2P
END   
HET    PLC            107
HETNAM     PLC DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLC    C32 H65 N1 O8 P1 1+

RESIDUE   PLD    161
CONECT      C1     4 C2   O3P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   O3   H31  H32
CONECT      C4     4 C5   O4P  H41  H42
CONECT      C5     4 C4   N    H51  H52
CONECT      C6     4 N    H61  H62  H63
CONECT      C7     4 N    H71  H72  H73
CONECT      C8     4 N    H81  H82  H83
CONECT      C'     3 C1'  O'   O2
CONECT      C1'    4 C'   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7'  C9' H8'1 H8'2
CONECT      C9'    4 C8'  CA' H9'1 H9'2
CONECT      CA'    4 C9'  CB' HT'1 HT'2
CONECT      CB'    4 CA'  CC' HE'1 HE'2
CONECT      CB     3 C1B  OB   O3
CONECT      C1B    4 CB   C2B H1A1 H1A2
CONECT      C2B    4 C1B  C3B H2A1 H2A2
CONECT      C3B    4 C2B  C4B H3A1 H3A2
CONECT      C4B    4 C3B  C5B H4A1 H4A2
CONECT      C5B    4 C4B  C6B H5A1 H5A2
CONECT      C6B    4 C5B  C7B H6A1 H6A2
CONECT      C7B    4 C6B  C8B H7A1 H7A2
CONECT      C8B    4 C7B  C9B H8A1 H8A2
CONECT      C9B    4 C8B  CAA H9A1 H9A2
CONECT      CAA    4 C9B  CBA HTA1 HTA2
CONECT      CBA    4 CAA  CCA HEA1 HEA2
CONECT      O'     1 C'
CONECT      OB     1 CB
CONECT      O2     2 C2   C'
CONECT      O3     2 C3   CB
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 C1   P
CONECT      O4P    2 C4   P
CONECT      N      4 C5   C6   C7   C8
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      CC'    4 CB'  CD' HA'1 HA'2
CONECT      CD'    4 CC'  CE' HB'1 HB'2
CONECT      CE'    4 CD'  CF' HC'1 HC'2
CONECT      CF'    4 CE'  CG' HD'1 HD'2
CONECT      CG'    4 CF'  CH' HF'1 HF'2
CONECT      CH'    4 CG'  CI' HG'1 HG'2
CONECT      CI'    4 CH'  CJ' HH'1 HH'2
CONECT      CJ'    4 CI'  CK' HI'1 HI'2
CONECT      CK'    4 CJ' HJ'1 HJ'2 HJ'3
CONECT      CCA    4 CBA  CDA HAA1 HAA2
CONECT      CDA    4 CCA  CEA HBA1 HBA2
CONECT      CEA    4 CDA  CFA HCA1 HCA2
CONECT      CFA    4 CEA  CGA HDA1 HDA2
CONECT      CGA    4 CFA  CHA HFA1 HFA2
CONECT      CHA    4 CGA  CIA HGA1 HGA2
CONECT      CIA    4 CHA  CJA HHA1 HHA2
CONECT      CJA    4 CIA  CKA HIA1 HIA2
CONECT      CKA    4 CJA HJA1 HJA2 HJA3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     HT'1    1 CA'
CONECT     HT'2    1 CA'
CONECT     HE'1    1 CB'
CONECT     HE'2    1 CB'
CONECT     H1A1    1 C1B
CONECT     H1A2    1 C1B
CONECT     H2A1    1 C2B
CONECT     H2A2    1 C2B
CONECT     H3A1    1 C3B
CONECT     H3A2    1 C3B
CONECT     H4A1    1 C4B
CONECT     H4A2    1 C4B
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT     H7A1    1 C7B
CONECT     H7A2    1 C7B
CONECT     H8A1    1 C8B
CONECT     H8A2    1 C8B
CONECT     H9A1    1 C9B
CONECT     H9A2    1 C9B
CONECT     HTA1    1 CAA
CONECT     HTA2    1 CAA
CONECT     HEA1    1 CBA
CONECT     HEA2    1 CBA
xxCONECT     HOP2    1 O2P
CONECT     HA'1    1 CC'
CONECT     HA'2    1 CC'
CONECT     HB'1    1 CD'
CONECT     HB'2    1 CD'
CONECT     HC'1    1 CE'
CONECT     HC'2    1 CE'
CONECT     HD'1    1 CF'
CONECT     HD'2    1 CF'
CONECT     HF'1    1 CG'
CONECT     HF'2    1 CG'
CONECT     HG'1    1 CH'
CONECT     HG'2    1 CH'
CONECT     HH'1    1 CI'
CONECT     HH'2    1 CI'
CONECT     HI'1    1 CJ'
CONECT     HI'2    1 CJ'
CONECT     HJ'1    1 CK'
CONECT     HJ'2    1 CK'
CONECT     HJ'3    1 CK'
CONECT     HAA1    1 CCA
CONECT     HAA2    1 CCA
CONECT     HBA1    1 CDA
CONECT     HBA2    1 CDA
CONECT     HCA1    1 CEA
CONECT     HCA2    1 CEA
CONECT     HDA1    1 CFA
CONECT     HDA2    1 CFA
CONECT     HFA1    1 CGA
CONECT     HFA2    1 CGA
CONECT     HGA1    1 CHA
CONECT     HGA2    1 CHA
CONECT     HHA1    1 CIA
CONECT     HHA2    1 CIA
CONECT     HIA1    1 CJA
CONECT     HIA2    1 CJA
CONECT     HJA1    1 CKA
CONECT     HJA2    1 CKA
CONECT     HJA3    1 CKA
END   
HET    PLD            161
HETNAM     PLD DIUNDECYL PHOSPHATIDYL CHOLINE
FORMUL      PLD    C50 H101 N1 O8 P1 1+

RESIDUE   PLE     24
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   C4   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     4 C2   C5   H8   H9
CONECT      C5     4 C4   N1   P1   H10
CONECT      N1     3 C5   H11  H12
CONECT      P1     4 C5   O1   O2   O3
CONECT      O1     2 P1   H13
CONECT      O2     1 P1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C5
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      O3     2 P1   H14
xxCONECT      H13    1 O1
xxCONECT      H14    1 O3
END   
HET    PLE             24
HETNAM     PLE [(1R)-1-amino-3-methylbutyl]phosphonic acid
FORMUL      PLE    C5 H14 N1 O3 P1

RESIDUE   PLF     29
CONECT      O      1 C1
CONECT      C1     3 O    CA1  OXT
CONECT      CA1    4 C1   CB1  N2   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N2     3 CA1  C2   N3
CONECT      C2     3 N2   C    H2
CONECT      N3     2 N2   N1
CONECT      N1     2 N3   C
CONECT      C      3 C2   N1   CA
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   N   HD1C HD2C
CONECT      N      3 CA   CD   H
CONECT      OXT    2 C1   HXT
CONECT      HA1    1 CA1
CONECT      HXT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      H      1 N
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
END   
HET    PLF             29
HETNAM     PLF 2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROP
HETNAM   2 PLF IONIC ACID
FORMUL      PLF    C9 H14 N4 O2

RESIDUE   PLG     35
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    N    HA2  HA1
CONECT      N      3 C4A  CA   H
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HXT    1 OXT
CONECT      HA2    1 CA
CONECT      HA1    1 CA
CONECT      H      1 N
END   
HET    PLG             35
HETSYN     PLG N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
HETNAM     PLG N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRI
HETNAM   2 PLG DIN-4-YL-METHANE]
FORMUL      PLG    C10 H15 N2 O7 P1

RESIDUE   PLH     52
CONECT      C1     3 C2   N1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C8     3 C3   N2   O3
CONECT      C9     4 C10  C12  N2   H9
CONECT      C10    3 C9   N3   O4
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N1     3 C1   O1   HN1
CONECT      N2     3 C8   C9   HN2
CONECT      N3     3 C10  C11  HN3
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      O3     1 C8
CONECT      O4     1 C10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO1    1 O1
END   
HET    PLH             52
HETNAM     PLH METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
FORMUL      PLH    C18 H27 N3 O4

RESIDUE   PLI     36
CONECT      OP2    1 P
CONECT      P      4 OP2  OP1  OP3  OP4
CONECT      OP1    2 P    HP1
CONECT      OP3    2 P    HP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3A  C4
CONECT      O3A    2 C3   H3A
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   N    H4A
CONECT      N      2 C4A  CA
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA  HBC1 HBC2 HBC3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      H1     1 N1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HBC3    1 CB
CONECT      HXT    1 OXT
END   
HET    PLI             36
HETNAM     PLI (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY
HETNAM   2 PLI L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID
FORMUL      PLI    C11 H15 N2 O7 P1

RESIDUE   PLJ     20
CONECT      CM     4 OXT  HM1  HM2  HM3
CONECT      O      1 C
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CD     4 CG   N    HD2  HD3
CONECT      OXT    2 CM   C
CONECT      C      3 O    OXT  CA
CONECT      CA     4 CB   C    N    HA
CONECT      N      3 CD   CA   H
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HA     1 CA
CONECT      H      1 N
END   
HET    PLJ             20
HETNAM     PLJ methyl L-prolinate
FORMUL      PLJ    C6 H11 N1 O2

RESIDUE   PLK     50
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16  N11  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O11  O12
CONECT      O11    2 C17  HA
CONECT      O12    1 C17
CONECT      N11    3 C15  C21  H11
CONECT      C21    4 N11  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  O21  C24
CONECT      O21    2 C23  H21
CONECT      C24    3 C23  C25  N21
CONECT      C25    4 C24 H251 H252 H253
CONECT      N21    2 C24  C26
CONECT      C26    3 N21  C27  H26
CONECT      C27    3 C22  C26  C28
CONECT      C28    4 C27  O22 H281 H282
CONECT      O22    2 C28  P
CONECT      P      4 O22  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 N11
CONECT      HA     1 O11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H21    1 O21
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    PLK             50
HETSYN     PLK R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate
HETNAM     PLK (3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PY
HETNAM   2 PLK RIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID
FORMUL      PLK    C15 H25 N2 O7 P1

RESIDUE   PLL      9
CONECT      C20    4 C21  PD   H20 H20A
CONECT      C21    4 C20  PD   C19  H21
CONECT      PD     3 C20  C21  C19
CONECT      C19    4 C21  PD   H19 H19A
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    PLL              9
HETNAM     PLL Palladium(II) allyl complex
FORMUL      PLL    C3 H5 Pd1

RESIDUE   PLM     50
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   H
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   CA   H91  H92
CONECT      CA     4 C9   CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   HG1  HG2  HG3
CONECT      H      1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    PLM             50
HETNAM     PLM PALMITIC ACID
FORMUL      PLM    C16 H32 O2

RESIDUE   PLO     55
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O20
CONECT      C21    4 C20 H211 H212 H213
CONECT      O20    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PLO             55
HETSYN     PLO PREGNENOLONE
HETNAM     PLO (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE
FORMUL      PLO    C21 H32 O2

RESIDUE   PLP     26
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PLP             26
HETSYN     PLP VITAMIN B6 Phosphate
HETNAM     PLP PYRIDOXAL-5'-PHOSPHATE
FORMUL      PLP    C8 H10 N1 O6 P1

RESIDUE   PLQ     12
CONECT      O5     1 C5
CONECT      C5     3 O5   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O2   C1
CONECT      O2     1 C2
CONECT      C1     3 C6   C2   H1
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    PLQ             12
HETSYN     PLQ cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLAS
HETSYN   2 PLQ TOQUINONE 9
HETNAM     PLQ 1,4-benzoquinone
FORMUL      PLQ    C6 H4 O2

RESIDUE   PLR     27
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    PLR             27
HETSYN     PLR 4'-DEOXYPYRIDOXINE PHOSPHATE
HETNAM     PLR (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN P
HETNAM   2 PLR HOSPHATE
FORMUL      PLR    C8 H12 N1 O5 P1

RESIDUE   PLS     39
CONECT      N      3 CA   C4A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HXT    1 OXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PLS             39
HETSYN     PLS PYRIDOXYL-SERINE-5-MONOPHOSPHATE
HETNAM     PLS [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 PLS THYL]-SERINE
FORMUL      PLS    C11 H17 N2 O8 P1

RESIDUE   PLT     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      2 C4A  CA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HNE
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    PLT             50
HETNAM     PLT [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 PLT THYL]-L-TRYPTOPHANE
FORMUL      PLT    C19 H20 N3 O7 P1

RESIDUE   PLU     24
CONECT      CA     4 CB   N    P    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N      3 CA   HN1  HN2
CONECT      P      4 CA   O1   O2   O3
CONECT      O1     1 P
CONECT      O2     2 P    HO2
CONECT      O3     2 P    HO3
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    PLU             24
HETNAM     PLU LEUCINE PHOSPHONIC ACID
FORMUL      PLU    C5 H14 N1 O3 P1

RESIDUE   PLV     42
CONECT      N      3 CA   C4A  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   C7
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      C7     4 OG   H71  H72  H73
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HO     1 O
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    PLV             42
HETSYN     PLV PYRIDOXYL-(O-METHYL-SERINE)-5-MONOPHOSPHATE
HETNAM     PLV N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PLV 4-YL}METHYL)-O-METHYL-L-SERINE
FORMUL      PLV    C12 H19 N2 O8 P1

RESIDUE   PLW     34
CONECT      O      1 C
CONECT      C      3 O    C1   OXT
CONECT      C1     4 C    C2   N    H1
CONECT      C2     4 C1  H21C H22C H23C
CONECT      N      3 C1   C4   N1
CONECT      C4     3 N    C3   C5
CONECT      C3     3 C4   N2   H3
CONECT      N2     2 C3   N1
CONECT      N1     2 N    N2
CONECT      C5     4 C4   N3   C6   H5
CONECT      N3     3 C5  H31N H32N
CONECT      C6     4 C5   C7   C8   H6
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C8     4 C6   C9  H81C H82C
CONECT      C9     4 C8  H91C H92C H93C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      HXT    1 OXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
END   
HET    PLW             34
HETNAM     PLW (2S)-2-[5-(1S,2S)-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZ
HETNAM   2 PLW OL-1-YL]-PROPIONIC ACID
FORMUL      PLW    C10 H18 N4 O2

RESIDUE   PLX    141
CONECT      C23    4 C22 H231 H232 H233
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   O7   O6   H6
CONECT      O7     2 C6   HO7
CONECT      O6     2 C6   C4
CONECT      C4     4 O6   C3   C5   H4
CONECT      C3     4 C4   O4   H31  H32
CONECT      O4     2 C3   P1
CONECT      P1     4 O4   O1   O2   O3
CONECT      O1     2 P1   C2
CONECT      C2     4 O1   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     4 C1   C1C  C1B  C1A
CONECT      C1C    4 N1  H1C1 H1C2 H1C3
CONECT      C1B    4 N1  H1B1 H1B2 H1B3
CONECT      C1A    4 N1  H1A1 H1A2 H1A3
CONECT      O2     1 P1
CONECT      C5     4 C4   O8   H51  H52
CONECT      O8     2 C5   C24
CONECT      C24    4 O8   O9   C25  H24
CONECT      O9     2 C24  HO9
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38 H391 H392 H393
CONECT      O3     2 P1   HO3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H4     1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H1C3    1 C1C
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H1B3    1 C1B
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H24    1 C24
CONECT      HO9    1 O9
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
xxCONECT      HO3    1 O3
END   
HET    PLX            141
HETNAM     PLX (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-D
HETNAM   2 PLX IMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHA
HETNAM   3 PLX OCTACOSANE-6,6,11-TRIOL
FORMUL      PLX    C42 H89 N1 O8 P1 1+

RESIDUE   PLY     49
CONECT      C1     3 O2   C2   H11
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   CA   H91  H92
CONECT      CA     4 C9   CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CE   HD1  HD2
CONECT      CE     4 CD   CF   HE1  HE2
CONECT      CF     4 CE   CG   HF1  HF2
CONECT      CG     4 CF   HG1  HG2  HG3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    PLY             49
HETNAM     PLY PALMITOYL
FORMUL      PLY    C16 H32 O1

RESIDUE   PLZ     41
CONECT      N1     2 C12  C16
CONECT      C2A    4 C12 H2A1 H2A2 H2A3
CONECT      O3     2 C13  HO3
CONECT      C4A    4 N9   C19 H4A1 H4A2
CONECT      C5     4 C6   C8   H51  H52
CONECT      C6     4 C5   C1   H61  H62
CONECT      P      4 O4P  O2P  O1P  O3P
CONECT      N9     3 C4A  C8   HN9
CONECT      C8     4 C5   N9   H81  H82
CONECT      C1     3 C6   O2   O4
CONECT      O2     2 C1   HO2
CONECT      O4     1 C1
CONECT      C19    3 C4A  C13  C15
CONECT      C13    3 O3   C19  C12
CONECT      C12    3 N1   C2A  C13
CONECT      C16    3 N1   C15  H16
CONECT      C15    3 C19  C16  C5M
CONECT      C5M    4 C15  O4P H5M1 H5M2
CONECT      O4P    2 P    C5M
CONECT      O2P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O3P    2 P   HO3P
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO2    1 O2
CONECT      H16    1 C16
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    PLZ             41
HETNAM     PLZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PLZ -4-YL}METHYL)AMINO]BUTANOIC ACID
FORMUL      PLZ    C12 H19 N2 O7 P1

RESIDUE   PM0    149
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  CAL
CONECT      CAC    3 CAB  CAD  CAG
CONECT      CAD    3 CAC  OAE  CAF
CONECT      OAE    1 CAD
CONECT      CAF    4 CAD  HAF HAFA HAFB
CONECT      CAG    3 CAC  OAH  CAI
CONECT      OAH    2 CAG  H4
CONECT      CAI    4 CAG  OAJ  CBR  HAI
CONECT      OAJ    2 CAI  CAK
CONECT      CAK    4 OAJ  HAK HAKA HAKB
CONECT      CAL    4 CAB  CAM  OAO  CBR
CONECT      CAM    3 CAL  OAN  CBU
CONECT      OAN    1 CAM
CONECT      OAO    2 CAL  CAP
CONECT      CAP    4 OAO  CAQ  OBQ  HAP
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  OAS  CBM  HAR
CONECT      OAS    2 CAR  CAT
CONECT      CAT    4 OAS  CAU  OBL  HAT
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAW  CBH  HAV
CONECT      OAW    2 CAV  CAX
CONECT      CAX    4 OAW  CAY  OBG  HAX
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  OBB  CBC
CONECT      CBA    4 CAZ  HBA HBAA HBAB
CONECT      OBB    2 CAZ HOBB
CONECT      CBC    4 CAZ  OBD  CBE  HBC
CONECT      OBD    2 CBC HOBD
CONECT      CBE    4 CBC  CBF  OBG  HBE
CONECT      CBF    4 CBE  HBF HBFA HBFB
CONECT      OBG    2 CAX  CBE
CONECT      CBH    4 CAV  OBI  CBJ  HBH
CONECT      OBI    2 CBH HOBI
CONECT      CBJ    4 CBH  CBK  OBL  HBJ
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      OBL    2 CAT  CBJ
CONECT      CBM    4 CAR  OBN  CBO  HBM
CONECT      OBN    2 CBM HOBN
CONECT      CBO    4 CBM  CBP  OBQ  HBO
CONECT      CBP    4 CBO  HBP HBPA HBPB
CONECT      OBQ    2 CAP  CBO
CONECT      CBR    4 CAI  CAL  CBS  HBR
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    3 CBS  CBU  CBV
CONECT      CBU    3 CAM  CBT  CBY
CONECT      CBV    3 CBT  CBW  HBV
CONECT      CBW    3 CBV  CBX  CCA
CONECT      CBX    3 CBW  CBY  CCE
CONECT      CBY    3 CBU  CBX  OBZ
CONECT      OBZ    2 CBY HOBZ
CONECT      CCA    3 CBW  CCB  HCA
CONECT      CCB    3 CCA  CCC  OCG
CONECT      CCC    3 CCB  CCD  CCE
CONECT      CCD    4 CCC  HCD HCDA HCDB
CONECT      CCE    3 CBX  CCC  OCF
CONECT      OCF    2 CCE HOCF
CONECT      OCG    2 CCB  CCH
CONECT      CCH    4 OCG  OCI  CCO  HCH
CONECT      OCI    2 CCH  CCJ
CONECT      CCJ    4 OCI  CCK  CCL  HCJ
CONECT      CCK    4 CCJ  HCK HCKA HCKB
CONECT      CCL    4 CCJ  OCM  CCN  HCL
CONECT      OCM    2 CCL HOCM
CONECT      CCN    4 CCL  CCO  OCP  HCN
CONECT      CCO    4 CCH  CCN  HCO HCOA
CONECT      OCP    2 CCN  CCQ
CONECT      CCQ    4 OCP  OCR  CCY  HCQ
CONECT      OCR    2 CCQ  CCS
CONECT      CCS    4 OCR  CCT  CCU  HCS
CONECT      CCT    4 CCS  HCT HCTA HCTB
CONECT      CCU    4 CCS  OCV  CCW  HCU
CONECT      OCV    2 CCU HOCV
CONECT      CCW    4 CCU  OCX  CCY  HCW
CONECT      OCX    2 CCW HOCX
CONECT      CCY    4 CCQ  CCW  HCY HCYA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      H4     1 OAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT     HOBB    1 OBB
CONECT      HBC    1 CBC
CONECT     HOBD    1 OBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBH    1 CBH
CONECT     HOBI    1 OBI
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT      HBM    1 CBM
CONECT     HOBN    1 OBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HBPB    1 CBP
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBV    1 CBV
CONECT     HOBZ    1 OBZ
CONECT      HCA    1 CCA
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT     HCDB    1 CCD
CONECT     HOCF    1 OCF
CONECT      HCH    1 CCH
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCKA    1 CCK
CONECT     HCKB    1 CCK
CONECT      HCL    1 CCL
CONECT     HOCM    1 OCM
CONECT      HCN    1 CCN
CONECT      HCO    1 CCO
CONECT     HCOA    1 CCO
CONECT      HCQ    1 CCQ
CONECT      HCS    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT     HCTB    1 CCT
CONECT      HCU    1 CCU
CONECT     HOCV    1 OCV
CONECT      HCW    1 CCW
CONECT     HOCX    1 OCX
CONECT      HCY    1 CCY
CONECT     HCYA    1 CCY
END   
HET    PM0            149
HETSYN     PM0 (1S,4aS,12aS)-3-acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy
HETSYN   2 PM0 -beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyran
HETSYN   3 PM0 osyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo
HETSYN   4 PM0 -1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-
HETSYN   5 PM0 C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-b
HETSYN   6 PM0 eta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arab
HETSYN   7 PM0 ino-hexopyranoside
HETNAM     PM0 premithramycin B
FORMUL      PM0    C53 H72 O24

RESIDUE   PM1     41
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   N3   H2
CONECT      N3     3 C2   C4   C10
CONECT      C4     3 N3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 N3   C11  C13
CONECT      C11    3 C10  N12  N35
CONECT      N12    2 C4   C11
CONECT      C13    3 C10  C14  O34
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C23    3 C1   C24  O33
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  F36
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  F39
CONECT      O33    1 C23
CONECT      O34    1 C13
CONECT      N35    3 C11 H351 H352
CONECT      F36    1 C25
CONECT      F39    1 C29
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H351    1 N35
CONECT     H352    1 N35
END   
HET    PM1             41
HETNAM     PM1 [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN
HETNAM   2 PM1 -3-YL]-PHENYL-METHANONE
FORMUL      PM1    C21 H13 F2 N3 O2

RESIDUE   PM2     59
CONECT      C1     3 C2   C3   C13
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   C7
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 C4   N8  H7C1 H7C2
CONECT      N8     3 C7  H8N1 H8N2
CONECT      C9     4 C10  C13 H9C1 H9C2
CONECT      C10    4 C9   N14 H101 H102
CONECT      C11    3 O12  N14  C17
CONECT      O12    1 C11
CONECT      C13    4 C1   C9   C16  H13
CONECT      N14    3 C10  C11  C15
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C13  C15 H161 H162
CONECT      C17    3 C11  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C17  N21  H19
CONECT      C20    3 C18  C22  C23
CONECT      N21    2 C19  C23
CONECT      C22    4 C20  C24 H221 H222
CONECT      C23    3 C20  N21  H23
CONECT      C24    4 C22  C25 H241 H242
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C25  C28  H26
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C30  H28
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C28  C29  H30
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8N1    1 N8
CONECT     H8N2    1 N8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    PM2             59
HETSYN     PM2 [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL-
HETSYN   2 PM2  PYRIDIN-3-YL)-METHANONE
HETNAM     PM2 1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERI
HETNAM   2 PM2 DIN-4-YL)PHENYL]METHANAMINE
FORMUL      PM2    C26 H29 N3 O1

RESIDUE   PM3     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH4
CONECT      CH4    4 CZ   P   HH42 HH43
CONECT      P      4 CH4  O1   O2   O3
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      O3     2 P    HO3
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HH42    1 CH4
CONECT     HH43    1 CH4
xxCONECT      HO1    1 O1
xxCONECT      HO3    1 O3
CONECT      HO     1 OXT
END   
HET    PM3             31
HETNAM     PM3 2-AMINO-3-(4-PHOSPHONOMETHYL-PHENYL)-PROPIONIC ACID
FORMUL      PM3    C10 H14 N1 O5 P1

RESIDUE   PM4     61
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    PM4             61
HETNAM     PM4 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM4 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIO
HETNAM   3 PM4 ATE
FORMUL      PM4    C17 H33 N2 O7 P1 S1

RESIDUE   PM5     64
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    PM5             64
HETNAM     PM5 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM5 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHI
HETNAM   3 PM5 OATE
FORMUL      PM5    C18 H35 N2 O7 P1 S1

RESIDUE   PM6     14
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   S6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      S6     2 C6   HS6
CONECT      HN9    1 N9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HS6    1 S6
END   
HET    PM6             14
HETSYN     PM6 6-Mercaptopurine
HETNAM     PM6 9H-purine-6-thiol
FORMUL      PM6    C5 H4 N4 S1

RESIDUE   PM8     73
CONECT      O23    2 P24  H23
CONECT      P24    4 O23  O26  O27  H24
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5  H41A  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
xxCONECT      H23    1 O23
CONECT      H24    1 P24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H41    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    PM8             73
HETNAM     PM8 S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,
HETNAM   2 PM8 3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIO
HETNAM   3 PM8 ATE
FORMUL      PM8    C21 H41 N2 O7 P1 S1

RESIDUE   PM9     43
CONECT      N      2 C4A  CA
CONECT      C      3 O2   O1   CA
CONECT      O2     1 C
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CG     4 CB   SD  HGC1 HGC2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD  HEC1 HEC2 HEC3
CONECT      O1     2 C    H1
CONECT      C2     3 C2A  C3   N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 N    C4   H4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   HN
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      O3     2 C3   H3
CONECT      O2P    2 P    H2P
CONECT      O4P    2 C5A  P
CONECT      CA     3 N    C    CB
CONECT      P      4 O1P  O3P  O2P  O4P
CONECT      H4     1 C4A
CONECT      H1     1 O1
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT     HEC3    1 CE
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H3     1 O3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT      HN     1 N1
END   
HET    PM9             43
HETNAM     PM9 (2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHY
HETNAM   2 PM9 L]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL
HETNAM   3 PM9 )BUTANOIC ACID
FORMUL      PM9    C13 H19 N2 O7 P1 S1

RESIDUE   PMA     24
CONECT      C1     3 C2   C3   C9
CONECT      C2     3 C1   C6   C10
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C5   C6   C7
CONECT      C5     3 C3   C4   C8
CONECT      C6     3 C2   C4   H6
CONECT      C7     3 C4   O5   O6
CONECT      C8     3 C5   O7   O8
CONECT      C9     3 C1   O1   O2
CONECT      C10    3 C2   O3   O4
CONECT      O1     1 C9
CONECT      O2     2 C9   HO2
CONECT      O3     1 C10
CONECT      O4     2 C10  HO4
CONECT      O5     1 C7
CONECT      O6     2 C7   HO6
CONECT      O7     1 C8
CONECT      O8     2 C8   HO8
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO8    1 O8
END   
HET    PMA             24
HETNAM     PMA PYROMELLITIC ACID
FORMUL      PMA    C10 H6 O8

RESIDUE   PMB     16
CONECT      C1     3 C2   C6   S1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   HG
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S1     4 C1   O1   O2   O3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      HG     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    PMB             16
HETNAM     PMB PARA-MERCURY-BENZENESULFONIC ACID
FORMUL      PMB    C6 H5 Hg1 O3 S1

RESIDUE   PMC     22
CONECT      C2     3 C3   N1   C
CONECT      C3     3 C2   CA   C4
CONECT      CA     4 C3   P1  HCA1 HCA2
CONECT      P1     4 CA   O3   O2   O1
CONECT      O3     2 P1   HO3
CONECT      O2     2 P1   HO2
CONECT      O1     1 P1
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   N1   HC6
CONECT      N1     2 C2   C6
CONECT      C      3 C2   OC1  OC2
CONECT      OC1    1 C
CONECT      OC2    2 C   HC2O
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC2O    1 OC2
END   
HET    PMC             22
HETNAM     PMC 3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
FORMUL      PMC    C7 H8 N1 O5 P1

RESIDUE   PMD     45
CONECT      C2B    3 N1'  N2'  N3'
CONECT      C4B    3 C4   N3'  N4'
CONECT      C4     3 C4B  C8   N5'
CONECT      C6B    3 C7B  C9B  N5'
CONECT      C7B    3 C6B  N8' H7'1
CONECT      C8     3 C4   N1'  N8'
CONECT      C9B    4 C6B  N0' H9'1 H9'2
CONECT      C0'    3 C1'  C5'  N0'
CONECT      C1'    3 C0'  C2' H1'1
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C0'  C4'  C6'
CONECT      C6'    3 C5'  C6  H6'1
CONECT      C6     3 C6'  C7'  H61
CONECT      C7'    3 C6   C8'  CC'
CONECT      C8'    3 C7'  C9' H8'1
CONECT      C9'    3 C8'  CA'  H9B
CONECT      CA'    3 C9'  CB' H10'
CONECT      CB'    3 CA'  CC' H11'
CONECT      CC'    3 C7'  CB'  N0'
CONECT      N1'    2 C2B  C8
CONECT      N2'    3 C2B HN21 HN22
CONECT      N3'    2 C2B  C4B
CONECT      N4'    3 C4B HN41 HN42
CONECT      N5'    2 C4   C6B
CONECT      N8'    2 C7B  C8
CONECT      N0'    3 C9B  C0'  CC'
CONECT     H7'1    1 C7B
CONECT     H9'1    1 C9B
CONECT     H9'2    1 C9B
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT      H61    1 C6
CONECT     H8'1    1 C8'
CONECT      H9B    1 C9'
CONECT     H10'    1 CA'
CONECT     H11'    1 CB'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
END   
HET    PMD             45
HETNAM     PMD [N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPIN
HETNAM   2 PMD E
FORMUL      PMD    C21 H17 N7

RESIDUE   PME     39
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   HO6
CONECT      C7     3 C2   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C10  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO6    1 O6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PME             39
HETSYN     PME ASPARTAME
HETNAM     PME N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER
FORMUL      PME    C14 H18 N2 O5

RESIDUE   PMG     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB2  CB1  C
CONECT      CB2    4 CA  HB21 HB22 HB23
CONECT      CB1    4 CA   CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT      HN     1 N
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HXT    1 OXT
END   
HET    PMG             47
HETSYN     PMG N-PYRIDOXYL-2-METHYL-L-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PMG N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETNAM   2 PMG 4-YL}METHYL)-2-METHYL-L-GLUTAMIC ACID
FORMUL      PMG    C14 H21 N2 O9 P1

RESIDUE   PMH     36
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      N      3 C4A  CA   HN
CONECT      CA     3 N    C    CB
CONECT      C      3 CA   O    ND
CONECT      O      2 C    HO
CONECT      ND     2 C    OG
CONECT      OG     2 ND   CB
CONECT      CB     3 CA   OG   HB
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      HB     1 CB
END   
HET    PMH             36
HETSYN     PMH PMP-HYDROXYISOXAZOLE, PYRIDOXAMINE-5-PHOSPHATE-HYDROXYI
HETSYN   2 PMH SOXAZOLE
HETNAM     PMH (5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4-YL)AMINO]METHYL}-6-
HETNAM   2 PMH METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
FORMUL      PMH    C11 H14 N3 O7 P1

RESIDUE   PMI     26
CONECT      O14    1 P10
CONECT      P10    4 O14  O12  O13  C8'
CONECT      O12    2 P10 HO12
CONECT      O13    2 P10 HO13
CONECT      C8'    4 P10  C9'  N11  C7'
CONECT      C9'    4 C8'  C2' H9'1 H9'2
CONECT      C2'    3 C9'  C1'  C3'
CONECT      N11    3 C8' H111 H112
CONECT      C7'    4 C8'  C1' H7'1 H7'2
CONECT      C1'    3 C2'  C7'  C6'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C2'  C4'  H3'
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
END   
HET    PMI             26
HETSYN     PMI 2-AMINOINDAN-2-PHOSPHONIC ACID
HETNAM     PMI (2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID
FORMUL      PMI    C9 H12 N1 O3 P1

RESIDUE   PMJ     68
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O10  O9   N11
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O10    1 S8
CONECT      O9     1 S8
CONECT      N11    3 S8   C12 HN11
CONECT      C12    4 N11  C30  C13  H12
CONECT      C30    4 C12  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  N33  H32 H32A
CONECT      N33    3 C32  C34 HN33
CONECT      C34    3 N33  N35  N37
CONECT      N35    3 C34 HN35 HN3A
CONECT      N37    2 C34 HN37
CONECT      C13    3 C12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C27  C23
CONECT      C27    3 C24  N28  N29
CONECT      N28    2 C27 HN28
CONECT      N29    3 C27 HN29 HN2A
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HN33    1 N33
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
CONECT     HN37    1 N37
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     HN28    1 N28
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    PMJ             68
HETNAM     PMJ N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzy
HETNAM   2 PMJ l)glycinamide
FORMUL      PMJ    C23 H32 N8 O4 S1

RESIDUE   PML     23
CONECT      C1     3 O11  O12  C2
CONECT      O11    1 C1
CONECT      O12    2 C1   H12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     3 C6   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7   H72
CONECT      H12    1 O12
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      H72    1 O72
END   
HET    PML             23
HETNAM     PML PIMELIC ACID
FORMUL      PML    C7 H12 O4

RESIDUE   PMM     26
CONECT      N5     2 C6   C4A
CONECT      C6     3 N5   C7   C9
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 N5   C4   C8A
CONECT      C8A    3 N8   N1   C4A
CONECT      C9     4 C6   O10  H91  H92
CONECT      O10    2 C9   PA
CONECT      PA     4 O10  O1P  O2P  O3P
CONECT      O1P    1 PA
CONECT      O2P    2 PA  HOP2
CONECT      O3P    2 PA  HOP3
CONECT      H7     1 C7
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT      H91    1 C9
CONECT      H92    1 C9
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PMM             26
HETNAM     PMM PTERIN-6-YL-METHYL-MONOPHOSPHATE
FORMUL      PMM    C7 H8 N5 O5 P1

RESIDUE   PMN     59
CONECT      O16    2 C10  C15
CONECT      O19    1 C5
CONECT      O20    1 C1
CONECT      O30    2 C25 HO30
CONECT      O31    2 C23 HO31
CONECT      O32    1 C21
CONECT      O33    2 C21 HO33
CONECT      N28    3 C1   C24 HN28
CONECT      C1     3 O20  N28  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C9   C18
CONECT      C5     3 O19  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C13  C14
CONECT      C9     4 C4   C8   C10  H9
CONECT      C10    4 O16  C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 C8   C12 H131 H132
CONECT      C14    4 C8   C15 H141 H142
CONECT      C15    4 O16  C12  C14  C17
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C21    3 O32  O33  C22
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 O31  C22  C24
CONECT      C24    3 N28  C23  C25
CONECT      C25    3 O30  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     HO30    1 O30
CONECT     HO31    1 O31
CONECT     HO33    1 O33
CONECT     HN28    1 N28
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    PMN             59
HETNAM     PMN PLATENSIMYCIN
FORMUL      PMN    C24 H27 N1 O7

RESIDUE   PMO     41
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   O10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      O10    2 C5   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    PMO             41
HETSYN     PMO PHOSPORIC ACID MONO-[3,4-DIHYDROXY-5-(5-METHOXY-BENZOIM
HETSYN   2 PMO IDAZOL-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
HETNAM     PMO N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHOXYBENZIMIDAZOLE
FORMUL      PMO    C13 H17 N2 O8 P1

RESIDUE   PMP     29
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      N4A    3 C4A HNA1 HNA2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HNA1    1 N4A
CONECT     HNA2    1 N4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PMP             29
HETSYN     PMP PYRIDOXAMINE-5'-PHOSPHATE
HETNAM     PMP 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
FORMUL      PMP    C8 H13 N2 O5 P1

RESIDUE   PMQ     20
CONECT      C17    3 O18  N19  OXT
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      OXT    2 C17  HXT
CONECT      HXT    1 OXT
END   
HET    PMQ             20
HETNAM     PMQ benzylcarbamic acid
FORMUL      PMQ    C8 H9 N1 O2

RESIDUE   PMR     77
CONECT      MG     4 NB   NC   ND   NA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CAB    3 CBB  C3B  HAB
CONECT      C3B    3 CAB  C2B  C4B
CONECT      C2B    3 C3B  CMB  C1B
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      C1B    3 C2B  CHB  NB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      NB     3 MG   C1B  C4B
CONECT      C4B    3 C3B  NB   CHC
CONECT      CHC    3 C4B  C1C  HHC
CONECT      C1C    3 CHC  NC   C2C
CONECT      NC     3 MG   C1C  C4C
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC  HAC HACA
CONECT      CBC    4 CAC  HBC HBCA HBCB
CONECT      C4C    3 NC   C3C  CHD
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      ND     3 MG   C1D  C4D
CONECT      C4D    3 ND   C3D  CHA
CONECT      C3D    3 C2D  C4D  CAD
CONECT      CAD    3 C3D  OAD  CBD
CONECT      OAD    1 CAD
CONECT      CBD    4 CAD  CGD  CHA  HBD
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  C2O
CONECT      C2O    4 O2D  H2O H2OA H2OB
CONECT      CHA    3 C4D  CBD  C1A
CONECT      C1A    3 CHA  NA   C2A
CONECT      NA     3 MG   C1A  C4A
CONECT      C4A    3 CHB  NA   C3A
CONECT      C3A    3 C4A  CMA  C2A
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA HO2A
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HAB    1 CAB
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HHD    1 CHD
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT      HBD    1 CBD
CONECT      H2O    1 C2O
CONECT     H2OA    1 C2O
CONECT     H2OB    1 C2O
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HO2A    1 O2A
END   
HET    PMR             77
HETNAM     PMR Protochlorophyllide
FORMUL      PMR    C35 H32 Mg1 N4 O5 2+

RESIDUE   PMS     19
CONECT      C      4 S    C1   H2A  H1
CONECT      S      4 C    O3S  O2S  O1S
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O3S    2 S   HO3S
CONECT      O2S    1 S
CONECT      O1S    1 S
CONECT      H2A    1 C
CONECT      H1     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO3S    1 O3S
END   
HET    PMS             19
HETNAM     PMS phenylmethanesulfonic acid
FORMUL      PMS    C7 H8 O3 S1

RESIDUE   PMT     69
CONECT      O11    1 P'
CONECT      P'     4 O11  O12  O13  O7'
CONECT      O12    2 P'   HP'
CONECT      O13    2 P'   H4
CONECT      O7'    2 P'   C7'
CONECT      C7'    4 O7'  C6' H7'1 H7'2
CONECT      C6'    4 C7'  C9'  C8'  C5'
CONECT      C9'    4 C6' H9'1 H9'2 H9'3
CONECT      C8'    4 C6' H8'1 H8'2 H8'3
CONECT      C5'    4 C6'  O5'  C4'  H1
CONECT      O5'    2 C5'  H5'
CONECT      C4'    3 C5'  O4'  N3'
CONECT      O4'    1 C4'
CONECT      N3'    3 C4'  C3'  H3'
CONECT      C3'    4 N3'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    3 C2'  O1'  OP2
CONECT      O1'    1 C1'
CONECT      OP2    2 C1'  P
CONECT      P      4 OP2  OP1  OP3  O5B
CONECT      OP1    1 P
CONECT      OP3    2 P    H3P
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H5'1 H5''
CONECT      C4B    4 C5B  O4B  C3B  H4'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B  H3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B  H2
CONECT      C1B    4 O4B  C2B  N1   H1'
CONECT      N1     3 C1B  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT      HP'    1 O12
CONECT      H4     1 O13
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H1     1 C5'
CONECT      H5'    1 O5'
CONECT      H3'    1 N3'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
xxCONECT      H3P    1 OP3
CONECT     H5'1    1 C5B
CONECT     H5''    1 C5B
CONECT      H4'    1 C4B
CONECT      H3B    1 C3B
CONECT      H3     1 O3'
CONECT      H2'    1 C2B
CONECT      H2     1 O2'
CONECT      H1'    1 C1B
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PMT             69
HETSYN     PMT 4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE
HETNAM     PMT PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMI
HETNAM   2 PMT DIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]
HETNAM   3 PMT -HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROX
HETNAM   4 PMT Y-2,2- DIMETHYL-PROPYL] ESTER
FORMUL      PMT    C18 H30 N4 O15 P2

RESIDUE   PMU     46
CONECT      C1     4 N1   C9   H1   H1A
CONECT      N1     3 C1   C5   C8
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   C3   C7
CONECT      O2     2 C10  HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C9   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C15
CONECT      C8     4 N1   C10  H8   H8A
CONECT      C9     4 C1   O3   C10  H9
CONECT      C10    4 O2   C8   C9   H10
CONECT      C11    4 C12  C18  C19  H11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C15    3 C7   N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  N21
CONECT      C18    4 C11  H18 H18A H18B
CONECT      N18    2 C17  C19
CONECT      C19    3 C11  N18  C20
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C17 HN21 HN2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
END   
HET    PMU             46
HETNAM     PMU (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-
HETNAM   2 PMU hydroxyphenyl}pyrrolidine-3,4-diol
FORMUL      PMU    C17 H22 N4 O3

RESIDUE   PMV     27
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP3  OP1  O5
CONECT      OP3    2 P   HOP3
CONECT      OP1    1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O3A  C3A  C2
CONECT      O3A    2 C3  HO3A
CONECT      C3A    4 C3  H3A1 H3A2 H3A3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HO3A    1 O3A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    PMV             27
HETSYN     PMV PHOSPHOMEVALONATE
HETNAM     PMV (3R)-3-HYDROXY-3-METHYL-5-(PHOSPHONOOXY)PENTANOIC ACID
FORMUL      PMV    C6 H13 O7 P1

RESIDUE   PMX     36
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAF  HN
CONECT      O      1 C
CONECT      CL     1 CAS
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OAA    1 CAF
CONECT      CAC    3 CAK  CD2  HAC
CONECT      CAD    3 CAE  CAN  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 N    OAA  CAE
CONECT      CAK    3 CAC  OAL  CAS
CONECT      OAL    2 CAK HOAL
CONECT      OAM    1 CAN
CONECT      CAN    3 CAD  OAM  OAU
CONECT      CAS    3 CL   CAK  CD1
CONECT      OAU    2 CAN  CAV
CONECT      CAV    4 OAU  HAV HAVA HAVB
CONECT      CD1    3 CG   CAS  HD1
CONECT      CD2    3 CG   CAC  HD2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HOAL    1 OAL
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT     HOXT    1 OXT
END   
HET    PMX             36
HETSYN     PMX (+)-Xylariamide A
HETNAM     PMX 3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine
FORMUL      PMX    C14 H14 Cl1 N1 O6

RESIDUE   PMY    144
CONECT      NA     3 C1   HA1  HA2
CONECT      C1     3 NA   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   NB   C3   H2
CONECT      NB     3 C2   HB1  HB2
CONECT      C3     4 C2   NC   H3E  H3X
CONECT      NC     3 C3   C6   HNC
CONECT      ND     3 C4   HD1  HD2
CONECT      C4     3 ND   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H5E  H5X
CONECT      C6     4 NC   C5   C7   H6
CONECT      C7     3 C6   NE   NG
CONECT      NE     2 C7   C8
CONECT      C8     3 NE   C9   NF
CONECT      NG     2 C7   C10
CONECT      C10    3 NG   C9   C12
CONECT      C9     3 C8   C10  CA
CONECT      NF     3 C8   HF1  HF2
CONECT      CA     4 C9   HAA  HAB  HAC
CONECT      C12    3 C10  O12  NH
CONECT      O12    1 C12
CONECT      NH     3 C12  C13  HNH
CONECT      C13    4 NH   C14  C30  H13
CONECT      C14    4 C13  OH1  C27  H14
CONECT      OH1    2 C14  HO1
CONECT      C27    3 C14  NJ   C28
CONECT      NJ     2 C27  C29
CONECT      C28    3 C27  NI   H28
CONECT      C29    3 NJ   NI   H29
CONECT      NI     3 C28  C29  HNI
CONECT      C30    3 C13  O30  NK
CONECT      O30    1 C30
CONECT      NK     3 C30  C31  HNK
CONECT      C31    4 NK   CB   C33  H31
CONECT      CB     4 C31  HBA  HBB  HBC
CONECT      C33    4 C31  OH2  C34  H33
CONECT      OH2    2 C33  HO2
CONECT      C34    4 C33  CC   C36  H34
CONECT      CC     4 C34  HCA  HCB  HCC
CONECT      C36    3 C34  O36  NL
CONECT      O36    1 C36
CONECT      NL     3 C36  C37  HNL
CONECT      C37    4 NL   C38  C40  H37
CONECT      C38    4 C37  OH3  CD   H38
CONECT      OH3    2 C38  HO3
CONECT      CD     4 C38  HDA  HDB  HDC
CONECT      C40    3 C37  O40  NM
CONECT      O40    1 C40
CONECT      NM     3 C40  C41  HNM
CONECT      C41    4 NM   C42  H1E  H1X
CONECT      C42    4 C41  C43  H2E  H2X
CONECT      C43    3 C42  S43  NN
CONECT      S43    2 C43  C44
CONECT      C44    3 S43  C45  H44
CONECT      NN     2 C43  C45
CONECT      C45    3 C44  NN   C46
CONECT      C46    3 C45  S46  NO
CONECT      S46    2 C46  C47
CONECT      C47    3 S46  C48  H47
CONECT      NO     2 C46  C48
CONECT      C48    3 C47  NO   C49
CONECT      C49    3 C48  O49  NP
CONECT      O49    1 C49
CONECT      NP     3 C49  C51  HNP
CONECT      C51    4 NP   C52  H6E  H6X
CONECT      C52    4 C51  C53  H7E  H7X
CONECT      C53    4 C52  NQ   H8E  H8X
CONECT      NQ     3 C53  C54  HNQ
CONECT      CE     4 C54  HEA  HEB  HEC
CONECT      C54    4 NQ   CE   C56  H54
CONECT      C56    3 C54  C57  C61
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C56  C60  H61
CONECT      HA1    1 NA
CONECT      HA2    1 NA
CONECT      H2     1 C2
CONECT      HB1    1 NB
CONECT      HB2    1 NB
CONECT      H3E    1 C3
CONECT      H3X    1 C3
CONECT      HNC    1 NC
CONECT      HD1    1 ND
CONECT      HD2    1 ND
CONECT      H5E    1 C5
CONECT      H5X    1 C5
CONECT      H6     1 C6
CONECT      HF1    1 NF
CONECT      HF2    1 NF
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HAC    1 CA
CONECT      HNH    1 NH
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO1    1 OH1
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HNI    1 NI
CONECT      HNK    1 NK
CONECT      H31    1 C31
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HBC    1 CB
CONECT      H33    1 C33
CONECT      HO2    1 OH2
CONECT      H34    1 C34
CONECT      HCA    1 CC
CONECT      HCB    1 CC
CONECT      HCC    1 CC
CONECT      HNL    1 NL
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      HO3    1 OH3
CONECT      HDA    1 CD
CONECT      HDB    1 CD
CONECT      HDC    1 CD
CONECT      HNM    1 NM
CONECT      H1E    1 C41
CONECT      H1X    1 C41
CONECT      H2E    1 C42
CONECT      H2X    1 C42
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      HNP    1 NP
CONECT      H6E    1 C51
CONECT      H6X    1 C51
CONECT      H7E    1 C52
CONECT      H7X    1 C52
CONECT      H8E    1 C53
CONECT      H8X    1 C53
CONECT      HNQ    1 NQ
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HEC    1 CE
CONECT      H54    1 C54
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT      H60    1 C60
CONECT      H61    1 C61
END   
HET    PMY            144
HETSYN     PMY AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEO
HETSYN   2 PMY MYCINAMIDE
HETNAM     PMY AGLYCON OF PEPLOMYCIN
FORMUL      PMY    C48 H67 N17 O10 S2

RESIDUE   PMZ     45
CONECT      S5     2 C5   C7
CONECT      N1     3 C6   C12  CA1
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CA2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S5   C4   C6
CONECT      C6     3 N1   C1   C5
CONECT      C7     3 S5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N1   C7   C11
CONECT      CA1    4 N1   CB1 HA11 HA12
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     4 CB1  ND   HG1  HG2
CONECT      ND     3 CG   CE1  CE2
CONECT      CE1    4 ND  HE11 HE12 HE13
CONECT      CE2    4 ND  HE21 HE22 HE23
CONECT      CA2    3 C2   CB2  OB3
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      OB3    1 CA2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE13    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE23    1 CE2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
END   
HET    PMZ             45
HETSYN     PMZ ACETYLPROMAZINE
HETNAM     PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-E
HETNAM   2 PMZ THANONE
FORMUL      PMZ    C19 H22 N2 O1 S1

RESIDUE   PN0     49
CONECT      N1     3 C2   C3   S2
CONECT      N3     3 C16  O4   HN3
CONECT      C4     4 C3   S1   H4   H4A
CONECT      C5     3 C6   C10  S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   O1
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C12  N2   H13
CONECT      C15    3 C11  C14  H15
CONECT      C17    4 C1   H17 H17A H17B
CONECT      C1     4 C17  C2   S1   C18
CONECT      C2     4 N1   C1   C16  H2
CONECT      C3     4 N1   C4   H3   H3A
CONECT      S1     2 C4   C1
CONECT      S2     4 N1   C5   O2   O3
CONECT      C9     3 C8   C10  H9
CONECT      O1     2 C8   C11
CONECT      C11    3 C15  O1   C12
CONECT      C12    3 C13  C11  H12
CONECT      N2     2 C13  C14
CONECT      C14    3 C15  N2   H14
CONECT      O2     1 S2
CONECT      O3     1 S2
CONECT      C16    3 N3   C2   O5
CONECT      O4     2 N3   HO4
CONECT      O5     1 C16
CONECT      C18    4 C1   H18 H18A H18B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      HO4    1 O4
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    PN0             49
HETSYN     PN0 (3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phen
HETSYN   2 PN0 yl]sulfonyl}thiomorpholine-3-carboxamide
HETNAM     PN0 Prinomastat
FORMUL      PN0    C18 H21 N3 O5 S2

RESIDUE   PN1     43
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C7   C11
CONECT      C6     4 C1   C12  C16  S1
CONECT      N1     3 C3   C14  H1
CONECT      C2     3 C12  O1   O2
CONECT      N3     3 C12  C13  C15
CONECT      C4     4 C5   C3   N2   H4
CONECT      C1     4 C6  H1C1 H1C2 H1C3
CONECT      C3     3 N1   C4   O3
CONECT      C7     3 C8   C5   H7
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C6   C2   N3   H12
CONECT      C13    4 N3   C14  S1   H13
CONECT      C14    4 N1   C13  C15  H14
CONECT      C15    3 N3   C14  O4
CONECT      C16    4 C6  H161 H162 H163
CONECT      N2     3 C4  H2N1 H2N2
CONECT      O1     1 C2
CONECT      O2     2 C2   H2
CONECT      O3     1 C3
CONECT      O4     1 C15
CONECT      S1     2 C6   C13
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H4     1 C4
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H2     1 O2
END   
HET    PN1             43
HETNAM     PN1 (2S,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DI
HETNAM   2 PN1 METHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOX
HETNAM   3 PN1 YLIC ACID
FORMUL      PN1    C16 H19 N3 O4 S1

RESIDUE   PN2     53
CONECT      CA     3 N    C    CB
CONECT      N      3 CA   HN1  HN2
CONECT      C      2 CA   O
CONECT      O      1 C
CONECT      CB     4 CA   O5  HCB1 HCB2
CONECT      O5     2 CB   P6
CONECT      P6     4 O5   O7   O8   O9
CONECT      O7     2 P6  HOP6
CONECT      O8     1 P6
CONECT      O9     2 P6   C12
CONECT      C11    4 C12  C13  C14  C10
CONECT      C12    4 O9   C11 H121 H122
CONECT      C13    4 C11 H131 H132 H133
CONECT      C14    4 C11 H141 H142 H143
CONECT      C10    4 C11  O10  C9   H10
CONECT      O10    2 C10 H10O
CONECT      C9     3 C10  O39  N8
CONECT      O39    1 C9
CONECT      N8     3 C9   C7   HN8
CONECT      C7     4 N8   C42  H71  H72
CONECT      C42    4 C7   C43 H421 H422
CONECT      C43    3 C42  O44  N4
CONECT      O44    1 C43
CONECT      N4     3 C43  C3   HN4
CONECT      C3     4 N4   C47  H31  H2
CONECT      C47    4 C3   S1  H471 H472
CONECT      S1     2 C47  HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
xxCONECT     HOP6    1 O7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H10    1 C10
CONECT     H10O    1 O10
CONECT      HN8    1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      HN4    1 N4
CONECT      H31    1 C3
CONECT      H2     1 C3
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      HS     1 S1
END   
HET    PN2             53
HETSYN     PN2 2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBA
HETSYN   2 PN2 MOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACI
HETSYN   3 PN2 D
HETNAM     PN2 4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
FORMUL      PN2    C14 H26 N3 O8 P1 S1

RESIDUE   PN3     43
CONECT      C1     3 O2   N3   H1
CONECT      O2     1 C1
CONECT      N3     3 C1   O4   C5
CONECT      O4     2 N3   HO4
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     4 C5   C7   N14  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      N14    3 C6   C15 HN14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19  C20  C21
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN14    1 N14
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    PN3             43
HETNAM     PN3 tert-butyl {(2S)-1-[formyl(hydroxy)amino]-3-phenylpropa
HETNAM   2 PN3 n-2-yl}carbamate
FORMUL      PN3    C15 H22 N2 O4

RESIDUE   PN4     48
CONECT      CAU    3 OAE  CAV  NAR
CONECT      OAE    1 CAU
CONECT      CAV    4 CAU  OAG  CAW  HAV
CONECT      OAG    2 CAV HOAG
CONECT      CAW    4 CAV  CAC  CAB  CAP
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAP    4 CAW  OAS  HAP HAPA
CONECT      OAS    2 CAP HOAS
CONECT      NAR    3 CAU  CAN HNAR
CONECT      CAN    4 NAR  CAO  HAN HANA
CONECT      CAO    4 CAN  CAT  HAO HAOA
CONECT      CAT    3 CAO  OAD  NAQ
CONECT      OAD    1 CAT
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    4 CAA  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  NAQ  HAM HAMA
CONECT      NAQ    3 CAT  CAM HNAQ
CONECT      HAV    1 CAV
CONECT     HOAG    1 OAG
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HOAS    1 OAS
CONECT     HNAR    1 NAR
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAQ    1 NAQ
END   
HET    PN4             48
HETSYN     PN4 N-Pentylpantothenamide
HETNAM     PN4 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino
HETNAM   2 PN4 )propyl]butanamide
FORMUL      PN4    C14 H28 N2 O4

RESIDUE   PN5     54
CONECT      CP2    4 CP3  SP1 HP21 HP22
CONECT      CP3    4 CP2  NP4 HP31 HP32
CONECT      NP4    3 CP3  CP5  HP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  NP8 HP71 HP72
CONECT      NP8    3 CP7  CP9  HP8
CONECT      CP9    3 NP8  OP9  CPA
CONECT      OP9    1 CP9
CONECT      CPA    4 CP9  OPA  CPB  HPA
CONECT      OPA    2 CPA  HA
CONECT      CPB    4 CPA  CPE  CPD  CPC
CONECT      CPE    4 CPB HPE1 HPE2 HPE3
CONECT      CPD    4 CPB HPD1 HPD2 HPD3
CONECT      CPC    4 CPB  OA6 HPC1 HPC2
CONECT      OA6    2 CPC  CT1
CONECT      CT1    3 OA6  OT1  CT2
CONECT      OT1    1 CT1
CONECT      CT2    4 CT1  CT5  CT3  CT4
CONECT      CT5    4 CT2 HT51 HT52 HT53
CONECT      CT3    4 CT2 HT31 HT32 HT33
CONECT      CT4    4 CT2 HT41 HT42 HT43
CONECT      SP1    2 CP2  HP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT      HP1    1 SP1
CONECT      HP4    1 NP4
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT      HP8    1 NP8
CONECT      HPA    1 CPA
CONECT      HA     1 OPA
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HPD3    1 CPD
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPE3    1 CPE
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     HT51    1 CT5
CONECT     HT52    1 CT5
CONECT     HT53    1 CT5
END   
HET    PN5             54
HETNAM     PN5 (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfa
HETNAM   2 PN5 nylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoat
HETNAM   3 PN5 e
FORMUL      PN5    C16 H30 N2 O5 S1

RESIDUE   PNA     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10  O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    PNA             36
HETNAM     PNA 4'-NITROPHENYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      PNA    C12 H15 N1 O8

RESIDUE   PNB     41
CONECT      N1     3 O4   O5   C4
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N1   C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   P1
CONECT      P1     4 O1   O2   O3   C8
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O6   N2
CONECT      O6     1 C11
CONECT      N2     3 C11  C12  HN2
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      HO3    1 O3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO8    1 O8
END   
HET    PNB             41
HETNAM     PNB 4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE
FORMUL      PNB    C13 H17 N2 O8 P1

RESIDUE   PNC     40
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N3   H71  H72
CONECT      C8     4 C9   C14  H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      C12    4 C13  N2  H121 H122
CONECT      C13    3 C12  O7   O8
CONECT      C14    3 C8   N3   O2
CONECT      N1     3 C4   O4   O5
CONECT      N2     3 C11  C12  HN2
CONECT      N3     3 C7   C14  HN3
CONECT      O2     1 C14
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      O6     1 C11
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HO8    1 O8
END   
HET    PNC             40
HETNAM     PNC PARA-NITROBENZYL GLUTARYL GLYCINIC ACID
FORMUL      PNC    C14 H17 N3 O6

RESIDUE   PND     18
CONECT      N1     3 N2  HN11 HN12
CONECT      C1     3 N2   C2   C6
CONECT      N2     3 N1   C1   HN2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O3   O4
CONECT      O3     1 N4
CONECT      O4     1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    PND             18
HETNAM     PND P-NITROPHENYLHYDRAZINE
FORMUL      PND    C6 H7 N3 O2

RESIDUE   PNE     41
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 P1   C1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C8     4 P1   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12  HN2
CONECT      O6     1 C11
CONECT      C12    4 N2   C1L  C13  H12
CONECT      C1L    4 C12 H1L1 H1L2 H1L3
CONECT      C13    3 C12  O7   O8
CONECT      O7     1 C13
CONECT      O8     2 C13  HO8
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C6     3 C1   C5   HC6
CONECT      C4     3 C5   C3   N1
CONECT      C5     3 C6   C4   HC5
CONECT      C3     3 C2   C4   HC3
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
xxCONECT      HO2    1 O2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN2    1 N2
CONECT      H12    1 C12
CONECT     H1L1    1 C1L
CONECT     H1L2    1 C1L
CONECT     H1L3    1 C1L
CONECT      HO8    1 O8
CONECT      HC2    1 C2
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
END   
HET    PNE             41
HETNAM     PNE PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE
FORMUL      PNE    C13 H17 N2 O8 P1

RESIDUE   PNF     50
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      P1     4 O1   O2   O3   C8
CONECT      O1     2 C1   P1
CONECT      O2     2 P1  HO21
CONECT      O3     1 P1
CONECT      C8     4 P1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  N2   O6
CONECT      N2     3 C11  C12 HN21
CONECT      O6     1 C11
CONECT      C12    4 N2   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O7   O8
CONECT      O7     1 C17
CONECT      O8     2 C17 HO81
CONECT      N1     3 C4   O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
xxCONECT     HO21    1 O2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN21    1 N2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO81    1 O8
END   
HET    PNF             50
HETNAM     PNF 6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMIN
HETNAM   2 PNF O}-HEXANOIC ACID
FORMUL      PNF    C16 H23 N2 O8 P1

RESIDUE   PNG     36
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10  O7   O8
CONECT      O1     2 C1   C7
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    PNG             36
HETNAM     PNG 4'-NITROPHENYL-ALPHA-D-GLUCOPYRANOSIDE
FORMUL      PNG    C12 H15 N1 O8

RESIDUE   PNH     16
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C4     3 C3   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    PNH             16
HETNAM     PNH pentan-2-one
FORMUL      PNH    C5 H10 O1

RESIDUE   PNI     89
CONECT      NI     4 NA   NB   NC   ND
CONECT      NA     3 NI   C1A  C4A
CONECT      C1A    3 NA   C2A  C5D
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 NA   C3A  C5A
CONECT      C5A    3 C4A  C6A  C1B
CONECT      C6A    3 C5A  C7A  C0A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  NPA  H8A
CONECT      NPA    3 C8A  C9A  CMA
CONECT      C9A    3 NPA  C0A  H9A
CONECT      C0A    3 C6A  C9A  H0A
CONECT      CMA    4 NPA HMA1 HMA2 HMA3
CONECT      NB     3 NI   C1B  C4B
CONECT      C1B    3 C5A  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 NB   C3B  C5B
CONECT      C5B    3 C4B  C6B  C1C
CONECT      C6B    3 C5B  C7B  C0B
CONECT      C7B    3 C6B  C8B  H7B
CONECT      C8B    3 C7B  NPB  H8B
CONECT      NPB    3 C8B  C9B  CMB
CONECT      C9B    3 NPB  C0B  H9B
CONECT      C0B    3 C6B  C9B  H0B
CONECT      CMB    4 NPB HMB1 HMB2 HMB3
CONECT      NC     3 NI   C1C  C4C
CONECT      C1C    3 C5B  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 NC   C3C  C5C
CONECT      C5C    3 C4C  C6C  C1D
CONECT      C6C    3 C5C  C7C  C0C
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  NPC  H8C
CONECT      NPC    3 C8C  C9C  CMC
CONECT      C9C    3 NPC  C0C  H9C
CONECT      C0C    3 C6C  C9C  H0C
CONECT      CMC    4 NPC HMC1 HMC2 HMC3
CONECT      ND     3 NI   C1D  C4D
CONECT      C1D    3 C5C  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 ND   C3D  C5D
CONECT      C5D    3 C1A  C4D  C6D
CONECT      C6D    3 C5D  C7D  C0D
CONECT      C7D    3 C6D  C8D  H7D
CONECT      C8D    3 C7D  NPD  H8D
CONECT      C9D    3 C0D  NPD  H9D
CONECT      C0D    3 C6D  C9D  H0D
CONECT      CMD    4 NPD HMD1 HMD2 HMD3
CONECT      NPD    3 C8D  C9D  CMD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H0A    1 C0A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H7B    1 C7B
CONECT      H8B    1 C8B
CONECT      H9B    1 C9B
CONECT      H0B    1 C0B
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H7C    1 C7C
CONECT      H8C    1 C8C
CONECT      H9C    1 C9C
CONECT      H0C    1 C0C
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H7D    1 C7D
CONECT      H8D    1 C8D
CONECT      H9D    1 C9D
CONECT      H0D    1 C0D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
END   
HET    PNI             89
HETNAM     PNI TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL
FORMUL      PNI    C44 H36 N8 Ni1

RESIDUE   PNJ     38
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C4     4 C5   O4   C3   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N1     3 C10  O7   O8
CONECT      O1     2 C1   C7
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     2 N1   H7
CONECT      N2     3 C2  H21N H22N
CONECT      O8     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H7     1 O7
END   
HET    PNJ             38
HETNAM     PNJ PNP-BETA-D-GLUCOSAMINE
FORMUL      PNJ    C12 H17 N2 O7

RESIDUE   PNK     44
CONECT      C1     4 C2   C4   N2   H1
CONECT      C2     3 C1   O3   O4
CONECT      C3     3 C7   C16  H3
CONECT      C4     4 C1   N1   S1   H4
CONECT      C5     4 C6   C9   N1   H5
CONECT      C6     4 C5   C12  S1   C13
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C5   O1   O2
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C16  H11
CONECT      C12    4 C6   H12 H12A H12B
CONECT      N1     3 C4   C5   HN1
CONECT      O1     2 C9   HO1
CONECT      O2     1 C9
CONECT      O3     2 C2   HO3
CONECT      O4     1 C2
CONECT      O5     1 C14
CONECT      C16    3 C3   C11  C15
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    3 O5   C15  N2
CONECT      N2     3 C1   C14  HN2
CONECT      S1     2 C4   C6
CONECT      C13    4 C6   H13 H13A H13B
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    PNK             44
HETSYN     PNK Penicillin, hydroxylated form
HETNAM     PNK (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-
HETNAM   2 PNK dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      PNK    C16 H20 N2 O5 S1

RESIDUE   PNL     10
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PNL             10
HETNAM     PNL PROPANAL
FORMUL      PNL    C3 H6 O1

RESIDUE   PNM     43
CONECT      O8     1 C7
CONECT      C7     3 O8   C6   HC7
CONECT      N4     3 C3   C5   H4
CONECT      C3     4 N4   C11  C2   HC3
CONECT      C11    3 C3   O13  O12
CONECT      O13    2 C11  HXT
CONECT      O12    1 C11
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  HC91 HC92 HC93
CONECT      S1     2 C2   C5
CONECT      C5     4 N4   S1   C6   HC5
CONECT      C6     4 C7   C5   N14  HC6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      HC7    1 C7
CONECT      H4     1 N4
CONECT      HC3    1 C3
CONECT      HXT    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    PNM             43
HETNAM     PNM OPEN FORM - PENICILLIN G
FORMUL      PNM    C16 H20 N2 O4 S1

RESIDUE   PNN     41
CONECT      O8     1 C7
CONECT      C7     3 O8   N4   C6
CONECT      N4     3 C7   C3   C5
CONECT      C3     4 N4   C11  C2   HC3
CONECT      C11    3 C3   O13  O12
CONECT      O13    2 C11  HXT
CONECT      O12    1 C11
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  HC91 HC92 HC93
CONECT      S1     2 C2   C5
CONECT      C5     4 N4   S1   C6   HC5
CONECT      C6     4 C7   C5   N14  HC6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      HC3    1 C3
CONECT      HXT    1 O13
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    PNN             41
HETNAM     PNN PENICILLIN G
FORMUL      PNN    C16 H18 N2 O4 S1

RESIDUE   PNO     11
CONECT      N1     3 P1   HN1  HN2
CONECT      P1     4 N1   O1   O2   C1
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H1   H2   H3
CONECT      HN1    1 N1
CONECT      HN2    1 N1
xxCONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
END   
HET    PNO             11
HETNAM     PNO P-METHYL AMINOPHOSPHINIC ACID
FORMUL      PNO    C1 H6 N1 O2 P1

RESIDUE   PNP     22
CONECT      C1     3 C2   C6   O1P
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      N      3 C4   O1N  O2N
CONECT      O1N    1 N
CONECT      O2N    1 N
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    2 C1   P
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP3    1 O3P
END   
HET    PNP             22
HETSYN     PNP 4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE
HETNAM     PNP METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER
FORMUL      PNP    C7 H8 N1 O5 P1

RESIDUE   PNQ     36
CONECT      BE     4 F1   F2   F3   OB3
CONECT      F1     1 BE
CONECT      F2     1 BE
CONECT      F3     1 BE
CONECT      PB     4 OB1  OB2  OB3  OA3
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB3    2 BE   PB
CONECT      OA3    2 PB   PA
CONECT      PA     4 OA3  OA1  OA2  OE2
CONECT      OA1    2 PA  HOA2
CONECT      OA2    1 PA
CONECT      OE2    2 PA   CA1
CONECT      NA3    3 CA2  C1  HNA1
CONECT      CA2    4 NA3  CA1 HA21 HA22
CONECT      CA1    4 OE2  CA2 HA11 HA12
CONECT      C1     3 NA3  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   N4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      N4     3 C4   O4A  O4B
CONECT      O4A    1 N4
CONECT      O4B    1 N4
xxCONECT     HOB2    1 OB2
xxCONECT     HOA2    1 OA1
CONECT     HNA1    1 NA3
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    PNQ             36
HETNAM     PNQ P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORI
HETNAM   2 PNQ DE
FORMUL      PNQ    C8 H11 Be1 F3 N2 O9 P2

RESIDUE   PNS     45
CONECT      O23    2 P24 HOP1
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    2 P24 HOP2
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H282 H281
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H303 H302 H301
CONECT      C31    4 C29 H313 H312 H311
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32  H33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37  H36
CONECT      C37    4 N36  C38 H372 H371
CONECT      C38    4 C37  C39 H382 H381
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42  H41
CONECT      C42    4 N41  C43 H422 H421
CONECT      C43    4 C42  S44 H431 H432
CONECT      S44    2 C43  H44
xxCONECT     HOP1    1 O23
xxCONECT     HOP2    1 O25
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H303    1 C30
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT      H32    1 C32
CONECT      H33    1 O33
CONECT      H36    1 N36
CONECT     H372    1 C37
CONECT     H371    1 C37
CONECT     H382    1 C38
CONECT     H381    1 C38
CONECT      H41    1 N41
CONECT     H422    1 C42
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 S44
END   
HET    PNS             45
HETNAM     PNS 4'-PHOSPHOPANTETHEINE
FORMUL      PNS    C11 H23 N2 O7 P1 S1

RESIDUE   PNT     49
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   O1   H71  H72
CONECT      C8     4 C7   C10  H81  H82
CONECT      C9     3 C4   N1   N2
CONECT      C10    4 C8   C8' H101 H102
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C9'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    4 C8'  O1' H7'1 H7'2
CONECT      C8'    4 C10  C7' H8'1 H8'2
CONECT      C9'    3 C4'  N1'  N2'
CONECT      O1     2 C1   C7
CONECT      O1'    2 C1'  C7'
CONECT      N1     2 C9   HN1
CONECT      N2     3 C9   HN2  HN3
CONECT      N1'    2 C9' HN'1
CONECT      N2'    3 C9' HN'2 HN'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N2
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N2'
CONECT     HN'3    1 N2'
END   
HET    PNT             49
HETNAM     PNT 1,5-BIS(4-AMIDINOPHENOXY)PENTANE
FORMUL      PNT    C19 H24 N4 O2

RESIDUE   PNU     31
CONECT      C1     3 N2   N6   S17
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N18
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   N6  CL19
CONECT      N6     2 C1   C5
CONECT      C7     3 C8   C12  O14
CONECT      C8     3 C7   N9   HC8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  C16
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 C12  C15 H13C
CONECT      O14    2 C7   C15
CONECT      C15    3 C13  O14 H15C
CONECT      C16    4 C10  S17  C21 H16C
CONECT      S17    2 C1   C16
CONECT      N18    3 C3  H181 H182
CONECT     CL19    1 C5
CONECT      C21    4 C16 H211 H212 H213
CONECT      HC4    1 C4
CONECT      HC8    1 C8
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H15C    1 C15
CONECT     H16C    1 C16
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    PNU             31
HETNAM     PNU 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PY
HETNAM   2 PNU RIMIDIN-4-YLAMINE
FORMUL      PNU    C13 H11 Cl1 N4 O1 S1

RESIDUE   PNV     42
CONECT      C24    3 C23  C19  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C24  C20  O1
CONECT      O1     2 C19  C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     3 C2   O18  N4
CONECT      O18    1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 N4   C6   C8   H5
CONECT      C6     3 C5   O17  N7
CONECT      O17    1 C6
CONECT      C8     4 C5   N7   S11  H8
CONECT      N7     3 C6   C8   C9
CONECT      S11    2 C8   C10
CONECT      C10    4 S11  C12  C15  C9
CONECT      C12    4 C10 H121 H122 H123
CONECT      C15    4 C10 H151 H152 H153
CONECT      C9     4 N7   C10  C13  H9
CONECT      C13    3 C9   O14  O16
CONECT      O14    2 C13  H14
CONECT      O16    1 C13
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H9     1 C9
CONECT      H14    1 O14
END   
HET    PNV             42
HETSYN     PNV PENICILLIN V
HETNAM     PNV (2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-
HETNAM   2 PNV THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID
FORMUL      PNV    C16 H18 N2 O5 S1

RESIDUE   PNW     36
CONECT      C1     4 O1   C2   O5   H1
CONECT      N1     3 O7   O8   C10
CONECT      O1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 O1   C8   C12
CONECT      O7     1 N1
CONECT      C8     3 C7   C9   H8
CONECT      O8     1 N1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    PNW             36
HETSYN     PNW 4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE
HETNAM     PNW 4-nitrophenyl beta-D-glucopyranoside
FORMUL      PNW    C12 H15 N1 O8

RESIDUE   PNX     38
CONECT      CAA    4 CAM HAA1 HAA2 HAA3
CONECT      CAM    3 CAA  OAD  CAJ
CONECT      OAD    1 CAM
CONECT      CAJ    4 CAM  CAH HAJ1 HAJ2
CONECT      CAH    4 CAJ  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAK HAI1 HAI2
CONECT      CAK    4 CAI  N1  HAK1 HAK2
CONECT      N1     3 CAK  C6   C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   CAB  C8
CONECT      CAB    4 N7  HAB1 HAB2 HAB3
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     3 C4   CAC  C2
CONECT      CAC    4 N3  HAC1 HAC2 HAC3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H8     1 C8
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    PNX             38
HETSYN     PNX PENTOXIFYLLINE
HETNAM     PNX 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-D
HETNAM   2 PNX IONE
FORMUL      PNX    C13 H18 N4 O3

RESIDUE   PNY     40
CONECT      CAA    4 OAE  CAF  HAA HAAA
CONECT      CAB    4 CAF  HAB HABA HABB
CONECT      OAC    1 CAO
CONECT      OAD    1 CAP
CONECT      OAE    2 CAA HOAE
CONECT      CAF    4 CAA  CAB  CAI  CAQ
CONECT      SAG    2 CAH HSAG
CONECT      CAH    4 SAG  CAJ  HAH HAHA
CONECT      CAI    4 CAF  HAI HAIA HAIB
CONECT      CAJ    4 CAH  NAM  HAJ HAJA
CONECT      CAK    4 CAL  NAN  HAK HAKA
CONECT      CAL    4 CAK  CAO  HAL HALA
CONECT      NAM    3 CAJ  CAO HNAM
CONECT      NAN    3 CAK  CAP HNAN
CONECT      CAO    3 OAC  CAL  NAM
CONECT      CAP    3 OAD  NAN  CAQ
CONECT      CAQ    4 CAF  CAP  OAR  HAQ
CONECT      OAR    2 CAQ HOAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT     HSAG    1 SAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT     HNAN    1 NAN
CONECT      HAQ    1 CAQ
CONECT     HOAR    1 OAR
END   
HET    PNY             40
HETSYN     PNY pantetheine, (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)a
HETSYN   2 PNY mino)-3-oxopropyl)-3,3-dimethylbutanamide
HETNAM     PNY (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanyl
HETNAM   2 PNY ethyl)amino]propyl}butanamide
FORMUL      PNY    C11 H22 N2 O4 S1

RESIDUE   PNZ     19
CONECT      C6     3 C7   C5   N10
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C4   C3
CONECT      C4     3 C9   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      N2     3 C3  H2N1 H2N2
CONECT      C3     4 C9   N2  H3C1 H3C2
CONECT      N10    3 C6   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
END   
HET    PNZ             19
HETNAM     PNZ P-NITRO-BENZYLAMINE
FORMUL      PNZ    C7 H8 N2 O2

RESIDUE   PO0     26
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   CM   HC1  HC2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PO0             26
HETNAM     PO0 1-BENZYL-(R)-PROPYLAMINE
FORMUL      PO0    C10 H15 N1

RESIDUE   PO1     58
CONECT      C1     3 C2   O3   C6
CONECT      C2     3 C1   C3   O4
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   N1   O3
CONECT      O1     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      O3     2 C1   S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C2   C7
CONECT      C7     4 O4   H71  H72  H73
CONECT      C8     4 C4   C9   C12  H8
CONECT      C9     4 C8   C10  C15  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C5   C10 H111 H112
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C9   C14  C19  H15
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14  C18  O5   H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      O5     2 C17  S2
CONECT      S2     4 O5   O6   O7   N2
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      N2     3 S2  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PO1             58
HETNAM     PO1 (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)
HETNAM   2 PO1 -TRIENE-3,17-DIYL DISULFAMATE
FORMUL      PO1    C19 H28 N2 O7 S2

RESIDUE   PO2      3
CONECT      P      2 O1   O2
CONECT      O1     1 P
CONECT      O2     1 P
END   
HET    PO2              3
HETNAM     PO2 HYPOPHOSPHITE
FORMUL      PO2    O2 P1 1-

RESIDUE   PO3      4
CONECT      P      3 O1   O2   O3
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
END   
HET    PO3              4
HETNAM     PO3 PHOSPHITE ION
FORMUL      PO3    O3 P1 3-

RESIDUE   PO4      5
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     1 P
CONECT      O2     1 P
CONECT      O3     1 P
CONECT      O4     1 P
END   
HET    PO4              5
HETNAM     PO4 PHOSPHATE ION
FORMUL      PO4    O4 P1 3-

RESIDUE   PO5     66
CONECT      N1     3 C6   N2   N9
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      C10    3 C7   C15  N11
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C22  N16  C18
CONECT      C20    3 C21  C19  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C24    4 O23  C25  H24 H24A
CONECT      N2     2 N1   C3
CONECT      C3     3 C4   N2   N31
CONECT      N9     2 N1   C8
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N16
CONECT      N13    2 C12  C14
CONECT      C14    3 C15  N13  H14
CONECT      N16    3 C17  C12 HN16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      O23    2 C20  C24
CONECT      C25    4 C24  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  N28  H27 H27A
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28  H29 H29A H29B
CONECT      C30    4 N28  H30 H30A H30B
CONECT      N31    3 C3   C32  C36
CONECT      C32    4 N31  C33  H32 H32A
CONECT      C33    4 C32  O34  H33 H33A
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  H35 H35A
CONECT      C36    4 N31  C35  H36 H36A
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    PO5             66
HETNAM     PO5 (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazo
HETNAM   2 PO5 lo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)pr
HETNAM   3 PO5 opan-2-ol
FORMUL      PO5    C25 H30 N8 O3

RESIDUE   POA     12
CONECT      C1     4 C2   P    H11  H12
CONECT      C2     3 C1   O2   H2
CONECT      O2     1 C2
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    POA             12
HETNAM     POA PHOSPHONOACETALDEHYDE
FORMUL      POA    C2 H5 O4 P1

RESIDUE   POB     32
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   O2P  H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O2P    2 C2   P1
CONECT      P1     4 O2P  O1P  O3P  C1'
CONECT      O1P    1 P1
CONECT      O3P    2 P1   P2
CONECT      P2     4 O3P  O4P  O5P  O6P
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      C1'    4 P1   N1'  C2'  H1'
CONECT      N1'    3 C1' HN11 HN12
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
CONECT      H1'    1 C1'
CONECT     HN11    1 N1'
CONECT     HN12    1 N1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    POB             32
HETNAM     POB 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC AC
HETNAM   2 POB ID
FORMUL      POB    C6 H15 N1 O8 P2

RESIDUE   POC     26
CONECT      P1     4 O3   O4   O5   O6
CONECT      O3     2 P1   HO3
CONECT      O4     1 P1
CONECT      O5     2 P1   HO5
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H41  H42
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     4 C5   C6   C7   C8
CONECT      C6     4 N1   H61  H62  H63
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   H81  H82  H83
xxCONECT      HO3    1 O3
xxCONECT      HO5    1 O5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    POC             26
HETNAM     POC PHOSPHOCHOLINE
FORMUL      POC    C5 H15 N1 O4 P1 1+

RESIDUE   POD     52
CONECT      O5     1 C13
CONECT      C13    3 O5   O4   C10
CONECT      O4     2 C13  C12
CONECT      C10    4 C13  C9   C11  H10
CONECT      C9     4 C10  C12  C8   H9
CONECT      C12    4 O4   C9  H121 H122
CONECT      C11    4 C10  C5   C14  H11
CONECT      C5     3 C11  C6   C4
CONECT      C6     3 C5   C8   C7
CONECT      C8     4 C9   C6   O3   H8
CONECT      O3     2 C8   HO3
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 C7   C3   O2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C5   C3   H4
CONECT      O2     2 C2   C1
CONECT      C1     4 O2   O1  H11A  H12
CONECT      O1     2 C3   C1
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O6   C17
CONECT      O6     2 C16  C20
CONECT      C20    4 O6  H201 H202 H203
CONECT      C17    3 C16  O7   C18
CONECT      O7     2 C17  C21
CONECT      C21    4 O7  H211 H212 H213
CONECT      C18    3 C17  C19  O8
CONECT      C19    3 C14  C18  H19
CONECT      O8     2 C18  C22
CONECT      C22    4 O8  H221 H222 H223
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      HO3    1 O3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H15    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    POD             52
HETSYN     POD PODOPHYLLOTOXIN
HETNAM     POD 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDR
HETNAM   2 POD OFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE
FORMUL      POD    C22 H22 O8

RESIDUE   POF     60
CONECT      O1     1 S1
CONECT      O3     2 C1   S1
CONECT      O4     1 C17
CONECT      O2     1 S1
CONECT      C1     3 O3   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      N1     3 S1   HN1 HN1A
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      S1     4 O1   O3   O2   N1
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C4   C9   C14  H10
CONECT      C11    4 C9   C12  C16  H11
CONECT      C12    4 C11  C13  C15  C18
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C10  C13  H14 H14A
CONECT      C15    4 C12  H15 H15A H15B
CONECT      C16    4 C11  C17  H16 H16A
CONECT      C17    3 O4   C16  N2
CONECT      N2     3 C17  C18  C19
CONECT      C18    3 C12  N2   O5
CONECT      O5     1 C18
CONECT      C19    4 N2   C20  H19 H19A
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N3   H23
CONECT      N3     2 C23  C24
CONECT      C24    3 C20  N3   H24
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    POF             60
HETNAM     POF (4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-y
HETNAM   2 POF lmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronap
HETNAM   3 POF htho[2,1-f]isoquinolin-8-yl sulfamate
FORMUL      POF    C24 H27 N3 O5 S1

RESIDUE   POG     73
CONECT      OH     2 C2   HOH
CONECT      C2     4 OH   C1   C3   H2
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C3     4 C2   O2   H31  H32
CONECT      O2     2 C3   C5
CONECT      C5     4 O2   C15  C16  H5
CONECT      O1     2 C4   HO1
CONECT      C4     4 O1   C6   H41  H42
CONECT      C6     4 C4   O3   C21  H6
CONECT      O3     2 C6   C7
CONECT      C7     4 O3   C8   H71  H72
CONECT      C8     4 C7   O4   C20  H8
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  H91  H92
CONECT      C10    4 C9   O5   C19  H10
CONECT      O5     2 C10  C11
CONECT      C11    4 O5   C12 H111 H112
CONECT      C12    4 C11  O6   C18  H12
CONECT      O6     2 C12  C13
CONECT      C13    4 O6   C14 H131 H132
CONECT      C14    4 C13  O7   C17  H14
CONECT      O7     2 C14  C15
CONECT      C15    4 C5   O7  H151 H152
CONECT      C16    4 C5  H161 H162 H163
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      HOH    1 OH
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    POG             73
HETSYN     POG POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL
HETNAM     POG (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAH
HETNAM   2 POG ENICOSANE-1,20-DIOL
FORMUL      POG    C21 H44 O8

RESIDUE   POH     90
CONECT      CX3    3 CXD  NXT  H51
CONECT      C2A    3 C3A  C1A  H11
CONECT      C71    3 C81  CXD  CHB
CONECT      C81    3 C71  C91  H31
CONECT      C91    3 C81  NXT  H41
CONECT      CXN    4 NXT H811 H821 H831
CONECT      C3A    3 C2A  C4A  H21
CONECT      C4A    3 C3A  NA   CHB
CONECT      C1A    3 C2A  NA   CHA
CONECT      CXD    3 CX3  C71  H61
CONECT      NXT    3 CX3  C91  CXN
CONECT      NA     3 C4A  C1A  H71
CONECT      NB     2 C1B  C4B
CONECT      NC     3 C1C  C4C  H73
CONECT      ND     2 C1D  C4D
CONECT      CHB    3 C71  C4A  C1B
CONECT      C1B    3 NB   CHB  C2B
CONECT      CX4    3 CXE  NXU  H52
CONECT      C2B    3 C1B  C3B  H12
CONECT      C72    3 C82  CXE  CHC
CONECT      C82    3 C72  C92  H32
CONECT      C92    3 C82  NXU  H42
CONECT      CXO    4 NXU H812 H822 H832
CONECT      C3B    3 C2B  C4B  H22
CONECT      C4B    3 NB   C3B  CHC
CONECT      CXE    3 CX4  C72  H62
CONECT      NXU    3 CX4  C92  CXO
CONECT      CHC    3 C72  C4B  C1C
CONECT      C1C    3 NC   CHC  C2C
CONECT      CX5    3 CXF  NXV  H53
CONECT      C2C    3 C1C  C3C  H13
CONECT      C73    3 C83  CXF  CHD
CONECT      C83    3 C73  C93  H33
CONECT      C93    3 C83  NXV  H43
CONECT      CXP    4 NXV H813 H823 H833
CONECT      C3C    3 C2C  C4C  H23
CONECT      C4C    3 NC   C3C  CHD
CONECT      CXF    3 CX5  C73  H63
CONECT      NXV    3 CX5  C93  CXP
CONECT      CHD    3 C73  C4C  C1D
CONECT      C1D    3 ND   CHD  C2D
CONECT      CX6    3 CXG  NXW  H54
CONECT      C2D    3 C1D  C3D  H14
CONECT      C74    3 C84  CXG  CHA
CONECT      C84    3 C74  C94  H34
CONECT      C94    3 C84  NXW  H44
CONECT      CXQ    4 NXW H814 H824 H834
CONECT      C3D    3 C2D  C4D  H24
CONECT      C4D    3 ND   C3D  CHA
CONECT      CXG    3 CX6  C74  H64
CONECT      CHA    3 C1A  C74  C4D
CONECT      NXW    3 CX6  C94  CXQ
CONECT      H51    1 CX3
CONECT      H11    1 C2A
CONECT      H31    1 C81
CONECT      H41    1 C91
CONECT     H811    1 CXN
CONECT     H821    1 CXN
CONECT     H831    1 CXN
CONECT      H21    1 C3A
CONECT      H61    1 CXD
CONECT      H71    1 NA
CONECT      H73    1 NC
CONECT      H52    1 CX4
CONECT      H12    1 C2B
CONECT      H32    1 C82
CONECT      H42    1 C92
CONECT     H812    1 CXO
CONECT     H822    1 CXO
CONECT     H832    1 CXO
CONECT      H22    1 C3B
CONECT      H62    1 CXE
CONECT      H53    1 CX5
CONECT      H13    1 C2C
CONECT      H33    1 C83
CONECT      H43    1 C93
CONECT     H813    1 CXP
CONECT     H823    1 CXP
CONECT     H833    1 CXP
CONECT      H23    1 C3C
CONECT      H63    1 CXF
CONECT      H54    1 CX6
CONECT      H14    1 C2D
CONECT      H34    1 C84
CONECT      H44    1 C94
CONECT     H814    1 CXQ
CONECT     H824    1 CXQ
CONECT     H834    1 CXQ
CONECT      H24    1 C3D
CONECT      H64    1 CXG
END   
HET    POH             90
HETSYN     POH TMPyP4
HETNAM     POH (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-iu
HETNAM   2 POH m-4-yl)-21,23-dihydroporphyrin
FORMUL      POH    C44 H38 N8 4+

RESIDUE   POI     51
CONECT      CM     4 CT   HM1  HM2  HM3
CONECT      CT     3 CM   OT   N
CONECT      OT     1 CT
CONECT      N      3 CT   CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OA   OB
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   N4   HD1  HD2
CONECT      N4     3 CD   C4A  HN4
CONECT      C4A    4 N4   C4  H4A1 H4A2
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      OP4    2 C5A  P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HOA    1 OA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HN4    1 N4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
END   
HET    POI             51
HETNAM     POI N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)
HETNAM   2 POI METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE
FORMUL      POI    C15 H24 N3 O8 P1

RESIDUE   POL     12
CONECT      O      2 C1   HO
CONECT      C1     4 O    C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    POL             12
HETSYN     POL 1-PROPONOL
HETNAM     POL N-PROPANOL
FORMUL      POL    C3 H8 O1

RESIDUE   POM     19
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   OG
CONECT      CD     4 N    CG   CD1  HD
CONECT      OG     1 CG
CONECT      CD1    4 CD  HD11 HD12 HD13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    POM             19
HETNAM     POM CIS-5-METHYL-4-OXOPROLINE
FORMUL      POM    C6 H9 N1 O3

RESIDUE   PON     12
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   P2
CONECT      O4     1 P1
CONECT      P2     4 O3   O5   O6   N7
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
CONECT      N7     2 P2   H7
xxCONECT      HO2    1 O2
xxCONECT      HO5    1 O5
CONECT      H7     1 N7
END   
HET    PON             12
HETNAM     PON IMIDO DIPHOSPHATE
FORMUL      PON    H3 N1 O6 P2 2-

RESIDUE   POO     76
CONECT      C28    4 C29  C26 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  N3  H301 H302
CONECT      N3     3 C30  C31  C27
CONECT      C31    4 N3  H311 H312 H313
CONECT      C27    4 N3   C26 H271 H272
CONECT      C26    4 C28  C27  C25  H26
CONECT      C25    4 C26  N2  H251 H252
CONECT      N2     3 C25  C24  C23
CONECT      C24    4 N2  H241 H242 H243
CONECT      C23    3 N2   O3   C22
CONECT      O3     1 C23
CONECT      C22    4 C23  N1  H221 H222
CONECT      N1     3 C22  C1   C9
CONECT      C1     3 N1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C8   C4
CONECT      C8     3 C5   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C16  C9
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16  C20 H171 H172
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C19 H211 H212
CONECT      C19    4 C21  C18 H191 H192
CONECT      C18    4 C16  C19 H181 H182
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H26    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    POO             76
HETNAM     POO 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHY
HETNAM   2 POO L]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC AC
HETNAM   3 POO ID
FORMUL      POO    C31 H39 N3 O3

RESIDUE   POP     11
CONECT      P1     4 O1   O2   O3   O
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O      2 P1   P2
CONECT      P2     4 O    O4   O5   O6
CONECT      O4     1 P2
CONECT      O5     2 P2   HO5
CONECT      O6     1 P2
xxCONECT      HO2    1 O2
xxCONECT      HO5    1 O5
END   
HET    POP             11
HETNAM     POP PYROPHOSPHATE 2-
FORMUL      POP    H2 O7 P2 2-

RESIDUE   POQ     72
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O11  H2
CONECT      C3     4 C2   O3   C4   H8
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H7
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O31  H61  H62
CONECT      P1     4 O11  O12  O13  O14
CONECT      O11    2 C2   P1
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      O14    2 P1   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      P3     4 O31  O32  O33  O34
CONECT      O31    2 C6   P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   C6B
CONECT      O34    1 P3
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      O1B    2 C1B  H3
CONECT      C2B    4 C1B  C3B  O21  H2B
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  H4
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C4B  H6
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C6B    4 O33  C5B H6B1 H6B2
CONECT      P2     4 O21  O22  O23  O24
CONECT      O21    2 C2B  P2
CONECT      O22    2 P2   H22
CONECT      O23    1 P2
CONECT      O24    2 P2   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H8     1 C3
CONECT      HO3    1 O3
CONECT      H7     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
xxCONECT      H32    1 O32
CONECT      H1B    1 C1B
CONECT      H3     1 O1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4     1 O3B
CONECT      H4B    1 C4B
CONECT      H6     1 O4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
xxCONECT      H22    1 O22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    POQ             72
HETNAM     POQ BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHY
HETNAM   2 POQ DROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHA
HETNAM   3 POQ TE
FORMUL      POQ    C16 H33 O20 P3

RESIDUE   POR     37
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 CHB  NA   C3A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 CHA  ND   C3D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
END   
HET    POR             37
HETNAM     POR PORPHYRIN FE(III)
FORMUL      POR    C20 H12 Fe1 N4

RESIDUE   POS     70
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      S14    4 C11  O15  O16  N17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      N17    3 S14  C18  HN7
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  O20  C21  H19
CONECT      O20    2 C19  H20
CONECT      C21    4 C19  N22 H211 H212
CONECT      N22    3 C21  C23  HN2
CONECT      C23    3 N22  O24  C25
CONECT      O24    1 C23
CONECT      C25    4 C23  C26  N30  H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      N30    3 C25  C31  HN3
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C37
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N36  H35
CONECT      N36    2 C35  C38
CONECT      C37    3 C33  C38  H37
CONECT      C38    3 N36  C37  H38
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN7    1 N17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 O20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      HN2    1 N22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HN3    1 N30
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    POS             70
HETNAM     POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDIN
HETNAM   2 POS YLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL
FORMUL      POS    C27 H32 N4 O6 S1

RESIDUE   POT     32
CONECT      P      4 C1   O1   O2   CL1
CONECT      C1     4 P   H11A  H12  H13
CONECT      O1     1 P
CONECT      O2     2 P    C2
CONECT      C2     4 O2   C3   C5   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C2   O3   H51  H52
CONECT      O3     2 C5   C10
CONECT      C6     3 C7   C11  H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 O3   C9   C11
CONECT      C11    3 C6   C10  H11
CONECT      CL1    1 P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    POT             32
HETSYN     POT (RP,SP)-O-(2S)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACI
HETSYN   2 POT D CHLORIDE
HETNAM     POT (1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE
FORMUL      POT    C11 H16 Cl1 O3 P1

RESIDUE   POV    134
CONECT      N      4 C12  C13  C14  C15
CONECT      P      4 O11  O12  O13  O14
CONECT      C1     4 C2   O11  H1   H1A
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   O31  H3   H3A
CONECT     C210    3C211  C29 H210
CONECT     C310    4C311  C39 H310 H31A
CONECT      C11    4 C12  O12  H11 H11A
CONECT      O11    2 P    C1
CONECT     C211    4C210 C212 H211 H21A
CONECT     C311    4C310 C312 H311 H31B
CONECT      C12    4 N    C11  H12 H12A
CONECT      O12    2 P    C11
CONECT     C212    4C211 C213 H212 H21B
CONECT     C312    4C311 C313 H312 H31C
CONECT      C13    4 N    H13 H13A H13B
CONECT      O13    1 P
CONECT     C213    4C212 C214 H213 H21C
CONECT     C313    4C312 C314 H313 H31D
CONECT      C14    4 N    H14 H14A H14B
CONECT      O14    1 P
CONECT     C214    4C213 C215 H214 H21D
CONECT     C314    4C313 C315 H314 H31E
CONECT      C15    4 N    H15 H15A H15B
CONECT     C215    4C214 C216 H215 H21E
CONECT     C315    4C314 C316 H315 H31F
CONECT     C216    4C215 C217 H216 H21F
CONECT     C316    4C315 H316 H31G H31H
CONECT     C217    4C216 C218 H217 H21G
CONECT     C218    4C217 H218 H21H H21J
CONECT      C21    3 O21  C22  O22
CONECT      O21    2 C2   C21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      O22    1 C21
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    3C210  C28  H29
CONECT      C31    3 O31  C32  O32
CONECT      O31    2 C3   C31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      O32    1 C31
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4C310  C38  H39 H39A
CONECT      H29    1 C29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT     H310    1C310
CONECT     H31A    1C310
CONECT     H210    1C210
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H211    1C211
CONECT     H21A    1C211
CONECT     H311    1C311
CONECT     H31B    1C311
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H22    1 C22
CONECT     H212    1C212
CONECT     H22A    1 C22
CONECT     H21B    1C212
CONECT      H32    1 C32
CONECT     H312    1C312
CONECT     H32A    1 C32
CONECT     H31C    1C312
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H23    1 C23
CONECT     H213    1C213
CONECT     H23A    1 C23
CONECT     H21C    1C213
CONECT      H33    1 C33
CONECT     H313    1C313
CONECT     H33A    1 C33
CONECT     H31D    1C313
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H24    1 C24
CONECT     H214    1C214
CONECT     H24A    1 C24
CONECT     H21D    1C214
CONECT      H34    1 C34
CONECT     H314    1C314
CONECT     H34A    1 C34
CONECT     H31E    1C314
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H25    1 C25
CONECT     H215    1C215
CONECT     H25A    1 C25
CONECT     H21E    1C215
CONECT      H35    1 C35
CONECT     H315    1C315
CONECT     H35A    1 C35
CONECT     H31F    1C315
CONECT      H26    1 C26
CONECT     H216    1C216
CONECT     H26A    1 C26
CONECT     H21F    1C216
CONECT      H36    1 C36
CONECT     H316    1C316
CONECT     H36A    1 C36
CONECT     H31G    1C316
CONECT     H31H    1C316
CONECT      H27    1 C27
CONECT     H217    1C217
CONECT     H27A    1 C27
CONECT     H21G    1C217
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H28    1 C28
CONECT     H218    1C218
CONECT     H28A    1 C28
CONECT     H21H    1C218
CONECT     H21J    1C218
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    POV            134
HETSYN     POV POPC
HETNAM     POV (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]pro
HETNAM   2 POV pyl 2-(trimethylammonio)ethyl phosphate
FORMUL      POV    C42 H82 N1 O8 P1

RESIDUE   POX     54
CONECT      C1     3 C2   C7   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F1
CONECT      N6     3 C18  HN6 HN6A
CONECT      C7     4 C1   N1   H7   H7A
CONECT      C8     3 C13  N2   H8
CONECT      C9     3 C10  C14  N3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 N4   N5   H15
CONECT      C16    3 N3   N5   C17
CONECT      C19    3 C17  N7   H19
CONECT      C20    4 C21  O1   H20 H20A
CONECT      C21    4 C20  O2   H21 H21A
CONECT      C22    4 O2   H22 H22A H22B
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      F1     1 C3
CONECT      N1     3 C7   C12  N2
CONECT      N2     2 C8   N1
CONECT      N3     3 C9   C16  HN3
CONECT      N4     2 C15  C18
CONECT      N5     2 C15  C16
CONECT      C17    3 C16  C19  C18
CONECT      C18    3 N6   N4   C17
CONECT      N7     2 C19  O1
CONECT      O1     2 C20  N7
CONECT      O2     2 C21  C22
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
END   
HET    POX             54
HETNAM     POX 4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}py
HETNAM   2 POX rimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
FORMUL      POX    C22 H22 F1 N7 O2

RESIDUE   POY     44
CONECT      N1     3 C2   C6   C10
CONECT      C2     3 N1   C3   O17
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   N5   N9
CONECT      N5     3 C4   C6   C19
CONECT      C6     3 N1   N5   O18
CONECT      N7     3 C3   C8   C20
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  O16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      O16    1 C14
CONECT      O17    1 C2
CONECT      O18    1 C6
CONECT      C19    4 N5   H19 H19A H19B
CONECT      C20    4 N7   C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    POY             44
HETSYN     POY Propentofylline
HETNAM     POY 3-methyl-1-(5-oxohexyl)-7-propyl-3,7-dihydro-1H-purine-
HETNAM   2 POY 2,6-dione
FORMUL      POY    C15 H22 N4 O3

RESIDUE   POZ     93
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CBQ  HAB HABA HABB
CONECT      OAC    1 CBP
CONECT      OAD    2 CBQ HOAD
CONECT      FAE    1 CBI
CONECT      FAF    1 CAP
CONECT      CAG    3 CAP  CBI  HAG
CONECT      CAH    3 CAJ  CBK  HAH
CONECT      CAI    3 CAK  CBK  HAI
CONECT      CAJ    3 CAH  CBL  HAJ
CONECT      CAK    3 CAI  CBL  HAK
CONECT      CAL    3 CAN  CBM  HAL
CONECT      CAM    3 CAO  CBM  HAM
CONECT      CAN    3 CAL  CBN  HAN
CONECT      CAO    3 CAM  CBN  HAO
CONECT      CAP    3 FAF  CAG  CBO
CONECT      CAQ    3 NBD  NBE  HAQ
CONECT      CAR    3 CBI  CBJ  HAR
CONECT      CAS    3 NBD  NBV  HAS
CONECT      CAT    3 NBF  NBW  HAT
CONECT      CAU    4 CAA  CBS  HAU HAUA
CONECT      CAV    4 CBA  CBR  HAV HAVA
CONECT      CAW    4 CAY  NBT  HAW HAWA
CONECT      CAX    4 CAZ  NBT  HAX HAXA
CONECT      CAY    4 CAW  NBU  HAY HAYA
CONECT      CAZ    4 CAX  NBU  HAZ HAZA
CONECT      CBA    4 CAV  CBY  HBA HBAA
CONECT      CBB    4 OBG  CBR  HBB HBBA
CONECT      CBC    4 NBV  CBY  HBC HBCA
CONECT      NBD    2 CAQ  CAS
CONECT      NBE    2 CAQ  NBV
CONECT      NBF    2 CAT  NBX
CONECT      OBG    2 CBB  CBK
CONECT      OBH    2 CBR  CBY
CONECT      CBI    3 FAE  CAG  CAR
CONECT      CBJ    3 CAR  CBO  HBJ
CONECT      CBK    3 CAH  CAI  OBG
CONECT      CBL    3 CAJ  CAK  NBT
CONECT      CBM    3 CAL  CAM  NBU
CONECT      CBN    3 CAN  CAO  NBW
CONECT      CBO    3 CAP  CBJ  CBY
CONECT      CBP    3 OAC  NBW  NBX
CONECT      CBQ    4 CAB  OAD  CBS  HBQ
CONECT      CBR    4 CAV  CBB  OBH  HBR
CONECT      CBS    4 CAU  CBQ  NBX  HBS
CONECT      NBT    3 CAW  CAX  CBL
CONECT      NBU    3 CAY  CAZ  CBM
CONECT      NBV    3 CAS  CBC  NBE
CONECT      NBW    3 CAT  CBN  CBP
CONECT      NBX    3 NBF  CBP  CBS
CONECT      CBY    4 CBA  CBC  OBH  CBO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBJ    1 CBJ
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
END   
HET    POZ             93
HETNAM     POZ 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{
HETNAM   2 POZ 4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-
HETNAM   3 POZ dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phe
HETNAM   4 POZ nyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol
FORMUL      POZ    C37 H42 F2 N8 O4

RESIDUE   PP0     60
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 CAM  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      CAD    4 CAX  HAD HADA HADB
CONECT      OAE    1 CAT
CONECT      OAF    1 CAU
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAL    4 CAA  OAS  HAL HALA
CONECT      CAM    4 CAB  NBC  HAM HAMA
CONECT      CAN    4 CAP  NBA  HAN HANA
CONECT      CAO    4 CAQ  NBA  HAO HAOA
CONECT      CAP    4 CAN  NBB  HAP HAPA
CONECT      CAQ    4 CAO  NBB  HAQ HAQA
CONECT      CAR    4 CAV  NBA  HAR HARA
CONECT      OAS    2 CAL  CAT
CONECT      CAT    3 OAE  OAS  CAZ
CONECT      CAU    3 OAF  CAY  NBB
CONECT      CAV    3 CAJ  CAK  CAR
CONECT      CAW    3 CAC  CAY  CAZ
CONECT      CAX    3 CAD  CAY  NBC
CONECT      CAY    3 CAU  CAW  CAX
CONECT      CAZ    3 CAT  CAW  NBC
CONECT      NBA    3 CAN  CAO  CAR
CONECT      NBB    3 CAP  CAQ  CAU
CONECT      NBC    3 CAM  CAX  CAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    PP0             60
HETNAM     PP0 ethyl 4-[(4-benzylpiperazin-1-yl)carbonyl]-1-ethyl-3,5-
HETNAM   2 PP0 dimethyl-1H-pyrrole-2-carboxylate
FORMUL      PP0    C23 H31 N3 O3

RESIDUE   PP1     40
CONECT      N1     3 C4   N8   C28
CONECT      C2     3 N3   N7   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N1   N3   C5
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   N7   N10
CONECT      N7     2 C2   C6
CONECT      N8     2 N1   C9
CONECT      C9     3 C5   N8   C11
CONECT      N10    3 C6  H101 H102
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13 HC12
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15  C24
CONECT      C15    3 C14  C16 HC15
CONECT      C16    3 C11  C15 HC16
CONECT      C24    4 C14 H241 H242 H243
CONECT      C28    4 N1   C29  C33  C37
CONECT      C29    4 C28 H291 H292 H293
CONECT      C33    4 C28 H331 H332 H333
CONECT      C37    4 C28 H371 H372 H373
CONECT      HC2    1 C2
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     HC12    1 C12
CONECT     HC13    1 C13
CONECT     HC15    1 C15
CONECT     HC16    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    PP1             40
HETNAM     PP1 1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLA
HETNAM   2 PP1 MINE
FORMUL      PP1    C16 H19 N5

RESIDUE   PP2     38
CONECT      C1     3 N2   C6   N10
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   H11
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   N25
CONECT      C6     3 C1   C5   C8
CONECT      C8     3 C6   N9   C11
CONECT      N9     3 C8   N10  H1
CONECT      N10    3 C1   N9   C22
CONECT      C11    3 C8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  CL
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C22    4 N10  C23  C24  C25
CONECT      C23    4 C22  H31  H32  H33
CONECT      C24    4 C22  H41  H42  H43
CONECT      C25    4 C22  H51  H52  H53
CONECT      N25    3 C5   H2   H3
CONECT      CL     1 C14
CONECT      H11    1 C3
CONECT      H1     1 N9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H31    1 C23
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H41    1 C24
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H51    1 C25
CONECT      H52    1 C25
CONECT      H53    1 C25
CONECT      H2     1 N25
CONECT      H3     1 N25
END   
HET    PP2             38
HETNAM     PP2 1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRI
HETNAM   2 PP2 MIDIN-4-YLAMINE
FORMUL      PP2    C15 H17 Cl1 N5 1+

RESIDUE   PP3     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PP3             38
HETSYN     PP3 PYRIDOXYL-ALANINE-5-PHOSPHATE; VITAMIN B6 COMPLEXED WIT
HETSYN   2 PP3 H ALANINE
HETNAM     PP3 ALANYL-PYRIDOXAL-5'-PHOSPHATE
FORMUL      PP3    C11 H17 N2 O7 P1

RESIDUE   PP4     70
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C12    3 OI   NV   H12
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  NL   P    H14
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP4             70
HETNAM     PP4 METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)
HETNAM   2 PP4 ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
FORMUL      PP4    C28 H32 N2 O7 P1 1-

RESIDUE   PP5     70
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    3 OI   C11  NV
CONECT      C14    4 NL   P   H141 H142
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP5             70
HETNAM     PP5 METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOME
HETNAM   2 PP5 THYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
FORMUL      PP5    C28 H32 N2 O7 P1 1-

RESIDUE   PP6     71
CONECT      OI     1 C12
CONECT      C1     3 C2   C6   C11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C1   C12 H111 H112
CONECT      C12    3 OI   C11  NV
CONECT      C13    4 C8   C14 H131 H132
CONECT      C14    4 C13  NL   P    H14
CONECT      NV     3 C12  CAV  HNV
CONECT      CAV    4 NV   CV   CBV  HAV
CONECT      CV     3 CAV  OV   NL
CONECT      OV     1 CV
CONECT      CBV    4 CAV  CV1  CV2  HBV
CONECT      CV1    4 CBV HV11 HV12 HV13
CONECT      CV2    4 CBV HV21 HV22 HV23
CONECT      NL     3 C14  CV   HNL
CONECT      P      4 C14  O    OH   OP
CONECT      O      1 P
CONECT      OH     1 P
CONECT      CA     4 CB   C    OP   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C      3 CA   OS   OE
CONECT      CS     4 OS   HS1  HS2  HS3
CONECT      OP     2 P    CA
CONECT      OS     2 C    CS
CONECT      OE     1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      HNV    1 NV
CONECT      HAV    1 CAV
CONECT      HBV    1 CBV
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT     HV13    1 CV1
CONECT     HV21    1 CV2
CONECT     HV22    1 CV2
CONECT     HV23    1 CV2
CONECT      HNL    1 NL
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
END   
HET    PP6             71
HETNAM     PP6 METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)-2-(HYDROXYL-(1S)-1
HETNAM   2 PP6 -METHYLOXYCARBONYL-2-PHENYLETHOXY)PHOSPHINYLOXY-ETHYL]-
HETNAM   3 PP6 1-NAPHTHALENEACETAMIDE]
FORMUL      PP6    C29 H32 N2 O7 P1 1-

RESIDUE   PP7     91
CONECT      NV2    3 CV6  CV5  HV2
CONECT      CV1    4 CV2  CV5 HV11 HV12
CONECT      CV6    4 NV2  CV7  CR   HV6
CONECT      CV2    4 CV1  CV3  CV4 HCV2
CONECT      CV7    4 CV6  CV8  CV9 HCV7
CONECT      CV3    4 CV2 HV31 HV32 HV33
CONECT      CV8    4 CV7 HV81 HV82 HV83
CONECT      CV4    4 CV2 HV41 HV43 HV42
CONECT      CV9    4 CV7 HV91 HV92 HV93
CONECT      CV5    3 NV2  CV1  OV1
CONECT      CR     3 CV6  OV2  N1
CONECT      OV1    1 CV5
CONECT      OV2    1 CR
CONECT      N1     3 CR   C1   H1
CONECT      C1     4 N1   C2   C3   H1A
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4   CB   H2
CONECT      CB     4 N2   CG  HCB1 HCB2
CONECT      C3     3 C1   O1   NL
CONECT      O1     1 C3
CONECT      NL     3 C3   CAL  HL
CONECT      CAL    4 NL   CBL  P    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CL1  CL2  HGL
CONECT      CL1    4 CGL HL11 HL13 HL12
CONECT      CL2    4 CGL HL21 HL23 HL22
CONECT      P      4 CAL  O3   O4   O5
CONECT      O3     2 P    HO3
CONECT      O4     1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C6   CT   HC5
CONECT      C6     4 C5   CE2 HC61 HC62
CONECT      C7     4 OT1  H7A  H7B  H7C
CONECT      CE2    3 C6   CZ   CD2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CB   CD2  CD1
CONECT      CT     3 C5   OT1  OT2
CONECT      OT1    2 C7   CT
CONECT      OT2    1 CT
CONECT      HV2    1 NV2
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT      HV6    1 CV6
CONECT     HCV2    1 CV2
CONECT     HCV7    1 CV7
CONECT     HV31    1 CV3
CONECT     HV32    1 CV3
CONECT     HV33    1 CV3
CONECT     HV81    1 CV8
CONECT     HV82    1 CV8
CONECT     HV83    1 CV8
CONECT     HV41    1 CV4
CONECT     HV43    1 CV4
CONECT     HV42    1 CV4
CONECT     HV91    1 CV9
CONECT     HV92    1 CV9
CONECT     HV93    1 CV9
CONECT      H1     1 N1
CONECT      H1A    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      H2     1 N2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HL     1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HL11    1 CL1
CONECT     HL13    1 CL1
CONECT     HL12    1 CL1
CONECT     HL21    1 CL2
CONECT     HL23    1 CL2
CONECT     HL22    1 CL2
xxCONECT      HO3    1 O3
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H7C    1 C7
CONECT      HZ     1 CZ
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    PP7             91
HETNAM     PP7 METHYL CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-METHYLBUTANOYL)
HETNAM   2 PP7 VALYL-L-ASPARTYL)AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYL
HETNAM   3 PP7 OXY]-3-(3-AMINOMETHYL)PHENYLPROPANOATE
FORMUL      PP7    C30 H47 N4 O9 P1

RESIDUE   PP8     90
CONECT      NV2    3 CV6  CV5 HNV2
CONECT      CV1    4 CV2  CV5 HV11 HV12
CONECT      CV6    4 NV2  CV7  CR   HV6
CONECT      CV2    4 CV1  CV3  CV4  HV2
CONECT      CV7    4 CV6  CV8  CV9  HV7
CONECT      CV3    4 CV2 HV31 HV32 HV33
CONECT      CV8    4 CV7 HV81 HV82 HV83
CONECT      CV4    4 CV2 HV41 HV42 HV43
CONECT      CV9    4 CV7 HV91 HV92 HV93
CONECT      CV5    3 NV2  CV1  OV1
CONECT      CR     3 CV6  OV2  N1
CONECT      OV1    1 CV5
CONECT      OV2    1 CR
CONECT      N1     3 CR   C1   HN1
CONECT      C1     4 N1   C2   C3   H1
CONECT      C2     4 C1   C4   H21  H22
CONECT      C4     3 C2   O2   N2
CONECT      O2     1 C4
CONECT      N2     3 C4  HN21 HN22
CONECT      C3     3 C1   O1   NL
CONECT      O1     1 C3
CONECT      NL     3 C3   CAL  HNL
CONECT      CAL    4 NL   CBL  P    HAL
CONECT      CBL    4 CAL  CGL HBL1 HBL2
CONECT      CGL    4 CBL  CL1  CL2  HGL
CONECT      CL1    4 CGL HL11 HL12 HL13
CONECT      CL2    4 CGL HL21 HL22 HL23
CONECT      P      4 CAL  O3   O4   O5
CONECT      O3     1 P
CONECT      O4     2 P    HO4
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C6   CT   H5
CONECT      C6     4 C5   CE2  H61  H62
CONECT      C7     4 OT1  H71  H72  H73
CONECT      CE2    3 C6   CZ   CD2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD2  CD1  HG
CONECT      CT     3 C5   OT1  OT2
CONECT      OT1    2 C7   CT
CONECT      OT2    1 CT
CONECT     HNV2    1 NV2
CONECT     HV11    1 CV1
CONECT     HV12    1 CV1
CONECT      HV6    1 CV6
CONECT      HV2    1 CV2
CONECT      HV7    1 CV7
CONECT     HV31    1 CV3
CONECT     HV32    1 CV3
CONECT     HV33    1 CV3
CONECT     HV81    1 CV8
CONECT     HV82    1 CV8
CONECT     HV83    1 CV8
CONECT     HV41    1 CV4
CONECT     HV42    1 CV4
CONECT     HV43    1 CV4
CONECT     HV91    1 CV9
CONECT     HV92    1 CV9
CONECT     HV93    1 CV9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HNL    1 NL
CONECT      HAL    1 CAL
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HGL    1 CGL
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT     HL13    1 CL1
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL23    1 CL2
xxCONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HZ     1 CZ
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HG     1 CG
END   
HET    PP8             90
HETNAM     PP8 2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-
HETNAM   2 PP8 AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROP
HETNAM   3 PP8 ANOIC ACID METHYLESTER
FORMUL      PP8    C29 H47 N4 O9 P1

RESIDUE   PP9     76
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     2 C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HNC
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     2 C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HNA    1 NA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HNC    1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    PP9             76
HETNAM     PP9 PROTOPORPHYRIN IX
FORMUL      PP9    C34 H34 N4 O4

RESIDUE   PPB     59
CONECT      C3     4 C4   C2   H31  H32
CONECT      C4     3 C3   C16  C24
CONECT      N1     3 C2   C8   HN1
CONECT      B1     3 C2   O2   O1
CONECT      C2     4 C3   N1   B1   H2
CONECT      O2     2 B1   HO2
CONECT      O1     2 B1   HO1
CONECT      N5     3 C7   C11  C12
CONECT      C7     4 N5   C8   C9   H7
CONECT      C8     3 N1   C7   O3
CONECT      O3     1 C8
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N5   C10 H111 H112
CONECT      C12    3 N5   O4   C14
CONECT      O4     1 C12
CONECT      C14    4 C12  C13  N6   H14
CONECT      C16    3 C4   C23  H16
CONECT      C23    3 C16  C5   C6
CONECT      C24    3 C4   C25  H24
CONECT      C25    3 C24  C5   H25
CONECT      C5     3 C23  C25  H5
CONECT      C6     2 C23  N2
CONECT      N2     1 C6
CONECT      C13    4 C14  C21 H131 H132
CONECT      N6     3 C14 HN61 HN62
CONECT      C17    3 C18  C22  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C13  C20  C22
CONECT      C22    3 C17  C21  H22
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H5     1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
END   
HET    PPB             59
HETSYN     PPB (D)PHE-PRO-BOROPHE(M-CN)
HETNAM     PPB 1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBON
HETNAM   2 PPB YL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID
FORMUL      PPB    C23 H27 B1 N4 O4

RESIDUE   PPC     37
CONECT      C1     4 C2   O1   O4   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      P      4 O1P  O2P  O3P  O5
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      PA     4 O1   O1A  O2A  C3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      PB     4 O1B  O2B  O3B  C3A
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      O5     2 C5   P
CONECT      O4     2 C1   C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
END   
HET    PPC             37
HETNAM     PPC 5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) PYROPHOSPHATE
FORMUL      PPC    C6 H15 O13 P3

RESIDUE   PPD     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG   HOD
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOD    1 OD2
CONECT      HXT    1 OXT
END   
HET    PPD             41
HETSYN     PPD PYRIDOXYL-ASPARTIC ACID-5-MONOPHOSPHATE
HETNAM     PPD 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y
HETNAM   2 PPD LMETHYLENE)-AMINO]-SUCCINIC ACID
FORMUL      PPD    C12 H17 N2 O9 P1

RESIDUE   PPE     45
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   NA  H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      NA     3 C4A  CAA  HNA
CONECT      CAA    4 NA   CBA  CA   HAA
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    4 CBA  CDA HGA1 HGA2
CONECT      CDA    3 CGA  OE1  OE2
CONECT      OE1    1 CDA
CONECT      OE2    2 CDA HOE2
CONECT      CA     3 CAA  OA   OXT
CONECT      OA     1 CA
CONECT      OXT    2 CA   HXT
CONECT      HN1    1 N1
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HNA    1 NA
CONECT      HAA    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HGA1    1 CGA
CONECT     HGA2    1 CGA
CONECT     HOE2    1 OE2
CONECT      HXT    1 OXT
END   
HET    PPE             45
HETSYN     PPE PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
HETNAM     PPE 4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METH
HETNAM   2 PPE YL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
FORMUL      PPE    C13 H20 N2 O9 P1 1+

RESIDUE   PPF     10
CONECT      C1     3 O4   O5   P1
CONECT      O1     2 P1   HO1
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      O4     2 C1   HO4
CONECT      O5     1 C1
CONECT      P1     4 C1   O1   O2   O3
xxCONECT      HO1    1 O1
xxCONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    PPF             10
HETNAM     PPF PHOSPHONOFORMIC ACID
FORMUL      PPF    C1 H3 O5 P1

RESIDUE   PPG     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N4A H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N4A    2 C4A  CAI
CONECT      CAI    3 N4A  CBC  CBI
CONECT      CBC    3 CAI  O2B  O3B
CONECT      O2B    1 CBC
CONECT      O3B    2 CBC HOB3
CONECT      CBI    3 CAI  CGI  HBI
CONECT      CGI    3 CBI  OET  HGI
CONECT      OET    2 CGI  CEI
CONECT      CEI    4 OET  CFI HEI1 HEI2
CONECT      CFI    4 CEI  NI  HFI1 HFI2
CONECT      NI     3 CFI HNI1 HNI2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HOB3    1 O3B
CONECT      HBI    1 CBI
CONECT      HGI    1 CGI
CONECT     HEI1    1 CEI
CONECT     HEI2    1 CEI
CONECT     HFI1    1 CFI
CONECT     HFI2    1 CFI
CONECT     HNI1    1 NI
CONECT     HNI2    1 NI
END   
HET    PPG             46
HETNAM     PPG (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(p
HETNAM   2 PPG hosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoi
HETNAM   3 PPG c acid
FORMUL      PPG    C14 H20 N3 O8 P1

RESIDUE   PPH     25
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   C1   O3
CONECT      O2     2 P1   H1
CONECT      C1     4 P1   N1   C2   H2
CONECT      N1     3 C1   H3   H4
CONECT      C2     4 C1   C3   H5   H6
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C3   C7   H11
CONECT      O3     2 P1   H12
CONECT      H1     1 O2
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
xxCONECT      H12    1 O3
END   
HET    PPH             25
HETNAM     PPH [(1R)-1-amino-2-phenylethyl]phosphonic acid
FORMUL      PPH    C8 H12 N1 O3 P1

RESIDUE   PPI     11
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO2    1 O2
END   
HET    PPI             11
HETNAM     PPI PROPANOIC ACID
FORMUL      PPI    C3 H6 O2

RESIDUE   PPJ     43
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C6     3 N1   C5   HC6
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    3 C4   N    H4A
CONECT      C5     3 C6   C4   C5A
CONECT      N      2 C4A  CA
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P    HO2
CONECT      OP2    1 P
CONECT      OP3    2 P    HO1
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HCB  HB1
CONECT      C      3 CA   O    OXT
CONECT      CG     4 CB   CD   OGL  HCG
CONECT      CD     4 CG   HC1  HC2  HC3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OGL    2 CG   HGL
CONECT      HC6    1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HA     1 CA
CONECT      HCB    1 CB
CONECT      HB1    1 CB
CONECT      HCG    1 CG
CONECT      HC1    1 CD
CONECT      HC2    1 CD
CONECT      HC3    1 CD
CONECT      HXT    1 OXT
CONECT      HGL    1 OGL
xxCONECT      HO1    1 OP3
xxCONECT      HO2    1 OP1
END   
HET    PPJ             43
HETNAM     PPJ N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]P
HETNAM   2 PPJ YRIDIN-4-YL}METHYL)NORVALINE
FORMUL      PPJ    C13 H19 N2 O8 P1

RESIDUE   PPK     19
CONECT      O1G    2 PG   H1G
CONECT      PG     4 O1G  O2G  O3G  N3B
CONECT      O2G    2 PG   H2G
CONECT      O3G    1 PG
CONECT      N3B    3 PG   PB   H3B
CONECT      PB     4 N3B  O1B  O2B  O3A
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O4A
CONECT      O1A    2 PA   H1A
CONECT      O2A    2 PA   H2A
CONECT      O4A    1 PA
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H3B    1 N3B
xxCONECT      H1B    1 O1B
xxCONECT      H1A    1 O1A
xxCONECT      H2A    1 O2A
END   
HET    PPK             19
HETNAM     PPK (DIPHOSPHONO)AMINOPHOSPHONIC ACID
FORMUL      PPK    H6 N1 O9 P3

RESIDUE   PPL     33
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   C    H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C      3 C2   O    N
CONECT      O      1 C
CONECT      N      3 C    C1'  HN
CONECT      C1'    4 N    C2'  C3'  C4'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      C4'    4 C1' H4'1 H4'2 H4'3
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN     1 N
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    PPL             33
HETNAM     PPL PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE
FORMUL      PPL    C10 H20 N2 O1

RESIDUE   PPM     10
CONECT      CM     4 P    HM1  HM2  HM3
CONECT      P      4 CM   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PPM             10
HETNAM     PPM PHOSPHONOMETHYL GROUP
FORMUL      PPM    C1 H5 O3 P1

RESIDUE   PPN     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  N1
CONECT      N1     3 CZ   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    PPN             25
HETNAM     PPN PARA-NITROPHENYLALANINE
FORMUL      PPN    C9 H10 N2 O4

RESIDUE   PPO     14
CONECT      O6     2 C6   HO6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   N8
CONECT      N8     2 N7   C9
CONECT      C9     4 N8   C4  HC91 HC92
CONECT      C4     3 C5   C9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C6   C2
CONECT      HO6    1 O6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC2    1 C2
END   
HET    PPO             14
HETNAM     PPO 3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL
FORMUL      PPO    C5 H4 N4 O1

RESIDUE   PPP     23
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    PPP             23
HETNAM     PPP 3-PHENYL-1,2-PROPANDIOL
FORMUL      PPP    C9 H12 O2

RESIDUE   PPQ     23
CONECT      NP     3 CAP HNP1 HNP2
CONECT      CAP    4 NP   CBP  CP   HAP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  PDP HGP1 HGP2
CONECT      PDP    4 CGP  CEP  OEA  OEB
CONECT      CEP    4 PDP HEP1 HEP2 HEP3
CONECT      OEA    1 PDP
CONECT      OEB    2 PDP  HEB
CONECT      CP     3 CAP  OP   OTP
CONECT      OP     1 CP
CONECT      OTP    2 CP   HTP
CONECT     HNP1    1 NP
CONECT     HNP2    1 NP
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HEP1    1 CEP
CONECT     HEP2    1 CEP
CONECT     HEP3    1 CEP
xxCONECT      HEB    1 OEB
CONECT      HTP    1 OTP
END   
HET    PPQ             23
HETSYN     PPQ 2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID
HETNAM     PPQ PHOSPHINOTHRICIN
FORMUL      PPQ    C5 H12 N1 O4 P1

RESIDUE   PPR     15
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1  H2'O
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   P    H31  H32
CONECT      O2     1 C2
CONECT      P      4 C3   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT     H2'O    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    PPR             15
HETNAM     PPR PHOSPHONOPYRUVATE
FORMUL      PPR    C3 H5 O6 P1

RESIDUE   PPS     46
CONECT      S2     4 OS1  OS2  OS3  O6P
CONECT      OS1    2 S2   HO1
CONECT      OS2    1 S2
CONECT      OS3    1 S2
CONECT      O6P    2 S2   P2
CONECT      P2     4 O6P  O4P  O5P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HO5P
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  P1
CONECT      P1     4 O3'  O1P  O2P  O3P
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      HO1    1 OS1
xxCONECT     HO5P    1 O5P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    PPS             46
HETNAM     PPS 3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE
FORMUL      PPS    C10 H15 N5 O13 P2 S1

RESIDUE   PPT     24
CONECT      CA     4 C    CB   HA1  HA2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HO2    1 OT2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    PPT             24
HETNAM     PPT 3-(P-TOLYL)PROPIONIC ACID
FORMUL      PPT    C10 H12 O2

RESIDUE   PPU     68
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   CM
CONECT      CM     4 OC   HM1  HM2  HM3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C    C3' HN'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN'3    1 N3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 C2
END   
HET    PPU             68
HETNAM     PPU PUROMYCIN-5'-MONOPHOSPHATE
FORMUL      PPU    C22 H30 N7 O8 P1

RESIDUE   PPV     13
CONECT      O11    2 P1   H11
CONECT      P1     4 O11  O21  O31  OPP
CONECT      O21    2 P1   H21
CONECT      O31    1 P1
CONECT      OPP    2 P1   P2
CONECT      P2     4 OPP  O12  O22  O32
CONECT      O12    2 P2   H12
CONECT      O22    1 P2
CONECT      O32    2 P2   H32
xxCONECT      H11    1 O11
xxCONECT      H21    1 O21
xxCONECT      H12    1 O12
xxCONECT      H32    1 O32
END   
HET    PPV             13
HETNAM     PPV PYROPHOSPHATE
FORMUL      PPV    H4 O7 P2

RESIDUE   PPW     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   N8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      N8     2 N9   C7
CONECT      C7     3 C5   N8   H7
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    PPW             37
HETNAM     PPW 7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      PPW    C10 H14 N5 O7 P1

RESIDUE   PPX     55
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C10  C3   H2
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C9   H7
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C7   C8   H9
CONECT      N12    3 C10  C14  C13
CONECT      C14    4 N12  C17  C15  H14
CONECT      C17    3 C14  O18  N19
CONECT      O18    1 C17
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C13 H161 H162
CONECT      C13    4 N12  C16 H131 H132
CONECT      N19    3 C17  C20  H19
CONECT      C20    4 N19  C30 H201 H202
CONECT      C30    4 C20  N27 H301 H302
CONECT      N27    3 C30  C21  H27
CONECT      C21    3 N27  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H27    1 N27
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    PPX             55
HETNAM     PPX [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]
HETNAM   2 PPX -AMINE
FORMUL      PPX    C21 H27 N5 O2

RESIDUE   PPY     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    PPY             20
HETNAM     PPY 3-PHENYLPYRUVIC ACID
FORMUL      PPY    C9 H8 O3

RESIDUE   PPZ     28
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   C13  N9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N9   H10
CONECT      N9     3 C4   C8   C10
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C61  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C61    4 N6   C7   H61  H62
CONECT      C7     4 C61  O8   H71  H72
CONECT      O8     2 C7   H8
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 O8
END   
HET    PPZ             28
HETNAM     PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
FORMUL      PPZ    C11 H11 N5 O1

RESIDUE   PQ0     18
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C10  C8
CONECT      C10    2 C7   N11
CONECT      N11    1 C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   HN9
CONECT      N2     3 C2  HN21 HN22
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PQ0             18
HETSYN     PQ0 7-DEAZA-7-CYANO-GUANINE
HETNAM     PQ0 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5
HETNAM   2 PQ0 -CARBONITRILE
FORMUL      PQ0    C7 H5 N5 O1

RESIDUE   PQ1     44
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 N9   C7   H8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    PQ1             44
HETNAM     PQ1 PHOSPHORIC ACID MONO-[5-(2-AMINO-5-AMINOMETHYL-4-OXO-3,
HETNAM   2 PQ1 5-DIHYDRO-4H-PYRIDO[2,3-D]PYRIMIDIN-8-YL)-3,4-DIHYDROXY
HETNAM   3 PQ1 -TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
FORMUL      PQ1    C12 H18 N5 O8 P1

RESIDUE   PQ9    109
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   H61  H62  H63
CONECT      C9     4 C10  H91  H92  H93
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  C45
CONECT      C44    4 C43 H441 H442 H443
CONECT      C45    4 C43 H451 H452 H453
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H42    1 C42
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
END   
HET    PQ9            109
HETNAM     PQ9 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETH
HETNAM   2 PQ9 YLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBE
HETNAM   3 PQ9 NZO-1,4-QUINONE
FORMUL      PQ9    C43 H64 O2

RESIDUE   PQA     49
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   C7
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C7   C12  H13
CONECT      C14    3 C3   O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C28
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23  C27  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C22  C26 H271 H272
CONECT      C28    3 C16  C20  H28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
END   
HET    PQA             49
HETNAM     PQA [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERID
HETNAM   2 PQA IN-4-YLOXY)PHENYL]METHANONE
FORMUL      PQA    C21 H21 F1 N4 O2

RESIDUE   PQB     45
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   C3   N6
CONECT      C3     3 C2   C4   C14
CONECT      C4     3 C3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 C2   N5   C7
CONECT      C7     3 N6   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   F11  C12
CONECT      F11    1 C10
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C7   C12  H13
CONECT      C14    3 C3   O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C28
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  O25  C26  H23
CONECT      O25    2 C23  H25
CONECT      C26    4 C23  O27 H261 H262
CONECT      O27    2 C26  H27
CONECT      C28    3 C16  C20  H28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H25    1 O25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 O27
CONECT      H28    1 C28
END   
HET    PQB             45
HETNAM     PQB [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2
HETNAM   2 PQB ,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE
FORMUL      PQB    C19 H18 F1 N3 O4

RESIDUE   PQC     46
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C14  H2
CONECT      C3     3 C1   C4   S6
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C7   H5
CONECT      S6     2 C3   C7
CONECT      C7     3 C5   S6   C8
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C30  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C30  H12
CONECT      C13    3 C4   C14  N17
CONECT      C14    3 C2   C13  C15
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C18
CONECT      N17    2 C13  C18
CONECT      C18    3 N16  N17  N19
CONECT      N19    3 C18  C20 HN19
CONECT      C20    3 N19  C21  C22
CONECT      C21    3 C20  C25  H21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C21  C24  S26
CONECT      S26    4 C25  O27  O28  N29
CONECT      O27    1 S26
CONECT      O28    1 S26
CONECT      N29    3 S26 HN29 HN2A
CONECT      C30    3 C9   C12  H30
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     HN19    1 N19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN29    1 N29
CONECT     HN2A    1 N29
CONECT      H30    1 C30
END   
HET    PQC             46
HETNAM     PQC 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenes
HETNAM   2 PQC ulfonamide
FORMUL      PQC    C22 H16 N4 O2 S2

RESIDUE   PQE     97
CONECT      O47    2 C68 HO47
CONECT      C68    4 O47  C52 H681 H682
CONECT      C52    4 C68  O70 H521 H522
CONECT      O70    2 C52  C55
CONECT      C55    4 O70  C58 H551 H552
CONECT      C58    4 C55  O71 H581 H582
CONECT      O71    2 C58  C61
CONECT      C61    4 O71  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C66 H631 H632
CONECT      C66    4 C63  C67 H661 H662
CONECT      C67    4 C66  O72 H671 H672
CONECT      O72    2 C67  C65
CONECT      C65    4 O72  C64 H651 H652
CONECT      C64    4 C65  O73 H641 H642
CONECT      O73    2 C64  C60
CONECT      C60    4 O73  C59 H601 H602
CONECT      C59    4 C60  O74 H591 H592
CONECT      O74    2 C59  C57
CONECT      C57    4 O74  C56 H571 H572
CONECT      C56    4 C57  O75 H561 H562
CONECT      O75    2 C56  C54
CONECT      C54    4 O75  C53 H541 H542
CONECT      C53    4 C54  O76 H531 H532
CONECT      O76    2 C53  C51
CONECT      C51    4 O76  C50 H511 H512
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    4 C49  C47 H481 H482
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41 H401 H402 H403
CONECT     HO47    1 O47
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    PQE             97
HETSYN     PQE ANAPOE-C12E8
HETNAM     PQE 3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL
FORMUL      PQE    C29 H60 O8

RESIDUE   PQN     79
CONECT      C1     3 O1   C2   C10
CONECT      O1     1 C1
CONECT      C2     3 C1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    PQN             79
HETSYN     PQN VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE
HETNAM     PQN PHYLLOQUINONE
FORMUL      PQN    C31 H46 O2

RESIDUE   PQQ     30
CONECT      N1     3 C2   C1A  HN1
CONECT      C2     3 N1   C2X  C3
CONECT      C2X    3 C2   O2A  O2B
CONECT      O2A    1 C2X
CONECT      O2B    2 C2X HOB2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C3   C1A  C4
CONECT      C1A    3 N1   C3A  C9A
CONECT      C4     3 C3A  O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6A
CONECT      O5     1 C5
CONECT      C6A    3 C5   N6   C9A
CONECT      N6     2 C6A  C7
CONECT      C7     3 N6   C7X  C8
CONECT      C7X    3 C7   O7A  O7B
CONECT      O7A    1 C7X
CONECT      O7B    2 C7X HOB7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C9X  C9A
CONECT      C9X    3 C9   O9A  O9B
CONECT      O9A    1 C9X
CONECT      O9B    2 C9X HOB9
CONECT      C9A    3 C1A  C6A  C9
CONECT      HN1    1 N1
CONECT     HOB2    1 O2B
CONECT      H3     1 C3
CONECT     HOB7    1 O7B
CONECT      H8     1 C8
CONECT     HOB9    1 O9B
END   
HET    PQQ             30
HETNAM     PQQ PYRROLOQUINOLINE QUINONE
FORMUL      PQQ    C14 H6 N2 O8

RESIDUE   PQR     20
CONECT      O5     2 C6   H2
CONECT      C6     3 O5   C7   C5
CONECT      C7     3 C6   O4   C8
CONECT      O4     2 C7   H15
CONECT      C8     3 C7   C9   H1
CONECT      C9     3 C8   N2   C4
CONECT      N2     3 C9   N3   C10
CONECT      N3     2 N2   O3
CONECT      O3     1 N3
CONECT      C10    4 N2   H4   H5   H6
CONECT      C5     3 C6   C4   H7
CONECT      C4     3 C9   C5   H8
CONECT      H4     1 C10
CONECT      H5     1 C10
CONECT      H6     1 C10
CONECT      H7     1 C5
CONECT      H2     1 O5
CONECT      H15    1 O4
CONECT      H8     1 C4
CONECT      H1     1 C8
END   
HET    PQR             20
HETSYN     PQR Methyl-3,4-dephostatin
HETNAM     PQR 4-[methyl(nitroso)amino]benzene-1,2-diol
FORMUL      PQR    C7 H8 N2 O3

RESIDUE    PR      1
END   
HET    PR               1
HETNAM     PR  PRASEODYMIUM ION
FORMUL      PR     Pr1 3+

RESIDUE   PR0     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OXT  CM   HC
CONECT      OXT    2 C    HOR
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOR    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PR0             27
HETNAM     PR0 3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL
FORMUL      PR0    C10 H15 N1 O1

RESIDUE   PR1     49
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   O44
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C10
CONECT      C10    3 C6   N11  N12
CONECT      N11    2 C10 H111
CONECT      N12    3 C10 H121 H122
CONECT      C13    4 C4   N28 H131 H132
CONECT      O44    2 C3  H441
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C13  C29  C32
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT     H111    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H441    1 O44
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
END   
HET    PR1             49
HETSYN     PR1 RPR131247
HETNAM     PR1 4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]PYRIDINE-2-SULFONYLA
HETNAM   2 PR1 MINO)-PYRROLIDIN-1-YLMETHYL]-BENZAMIDINE
FORMUL      PR1    C19 H19 N5 O4 S2

RESIDUE   PR2     46
CONECT      C16    3 C17  C21  S27
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  N20 H191
CONECT      N20    2 C19  C21
CONECT      C21    3 C16  N20  C25
CONECT      C25    3 C21  C26 H251
CONECT      C26    3 C25  S27  S38
CONECT      S27    2 C16  C26
CONECT      N28    3 C29  C32  C1
CONECT      C29    3 N28  C30  O41
CONECT      C30    4 C29  C31  N37 H301
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 N28  C31 H321 H322
CONECT      N37    3 C30  S38 H371
CONECT      S38    4 C26  N37  O39  O40
CONECT      O39    1 S38
CONECT      O40    1 S38
CONECT      O41    1 C29
CONECT      C1     4 N28  C28  H11  H12
CONECT      C5     3 C2   C6   N29
CONECT      C2     3 C5   C3   C27
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   N5   H41
CONECT      N5     2 C4   C6
CONECT      C6     3 C5   N5   H61
CONECT      C27    3 C2   C28 H271
CONECT      C28    3 C1   C27  N29
CONECT      N29    3 C5   C28  H29
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H251    1 C25
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H371    1 N37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT     H271    1 C27
CONECT      H29    1 N29
END   
HET    PR2             46
HETSYN     PR2 RPR208707
HETNAM     PR2 THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRR
HETNAM   2 PR2 OLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE
FORMUL      PR2    C19 H17 N5 O3 S2

RESIDUE   PR3     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   CZ   HE2  HE3
CONECT      CZ     4 CE   CH   HZ2  HZ3
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    PR3             23
HETNAM     PR3 S,S-PROPYLTHIOCYSTEINE
FORMUL      PR3    C6 H13 N1 O1 S2

RESIDUE   PR4     27
CONECT      C      3 O    CA   O5
CONECT      N      3 CA   CD   CAB
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CAB    4 N    CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  OAG  HAC
CONECT      CAD    3 CAC  OAE  OAF
CONECT      OAE    2 CAD HOAE
CONECT      OAF    1 CAD
CONECT      OAG    2 CAC HOAG
CONECT      O5     2 C    H13
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAE    1 OAE
CONECT     HOAG    1 OAG
CONECT      H13    1 O5
END   
HET    PR4             27
HETNAM     PR4 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline
FORMUL      PR4    C8 H13 N1 O5

RESIDUE   PR5     35
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 C4   N7   C6
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C4   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H3     1 C2
xxCONECT     HOP3    1 OP3
END   
HET    PR5             35
HETNAM     PR5 PURINE RIBOSIDE-5'-MONOPHOSPHATE
FORMUL      PR5    C10 H13 N4 O7 P1

RESIDUE   PR6     10
CONECT      CL     1 CAH
CONECT      CAH    3 CL   OAI  CAJ
CONECT      OAI    1 CAH
CONECT      CAJ    4 CAH  CAK  HAJ HAJA
CONECT      CAK    3 CAJ  OAL  OAM
CONECT      OAL    1 CAK
CONECT      OAM    2 CAK HOAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HOAM    1 OAM
END   
HET    PR6             10
HETNAM     PR6 3-chloro-3-oxopropanoic acid
FORMUL      PR6    C3 H3 Cl1 O3

RESIDUE   PR7     27
CONECT      C      3 O    CA   O5
CONECT      N      3 CA   CD   CAB
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CAB    4 N    CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  OAG  HAC
CONECT      CAD    3 CAC  OAE  OAF
CONECT      OAE    1 CAD
CONECT      OAF    2 CAD HOAF
CONECT      OAG    2 CAC HOAG
CONECT      O5     2 C    H13
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      H13    1 O5
END   
HET    PR7             27
HETNAM     PR7 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline
FORMUL      PR7    C8 H13 N1 O5

RESIDUE   PR8     51
CONECT      C      3 O    CA   O10
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      P      4 O10  O1P  O2P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O10    2 C    P
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    PR8             51
HETSYN     PR8 prolyl-adenylate
HETNAM     PR8 5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}pho
HETNAM   2 PR8 sphoryl]adenosine
FORMUL      PR8    C15 H21 N6 O8 P1

RESIDUE   PR9     18
CONECT      O      1 C
CONECT      C      3 O    CA   NXT
CONECT      CA     4 C    N    CB   HA
CONECT      NXT    3 C   HXT1 HXT2
CONECT      N      3 CA   CD   H
CONECT      CD     4 N    CG  HD1C HD2C
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    PR9             18
HETNAM     PR9 D-PROLINAMIDE
FORMUL      PR9    C5 H10 N2 O1

RESIDUE   PRA     24
CONECT      C1     4 C2   N    H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C1'  H31  H32
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    PRA             24
HETNAM     PRA 3-PHENYLPROPYLAMINE
FORMUL      PRA    C9 H14 N1 1+

RESIDUE   PRB     59
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   O4   C5   C10
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   C20
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   O9   C10  C11
CONECT      O9     2 C9   HO9
CONECT      C10    4 C1   C4   C9   H10
CONECT      C11    4 C9   C12  C18  H11
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C15  OA1
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C13  C14  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C11 H181 H182 H183
CONECT      C19    4 C2  H191 H192 H193
CONECT      C20    4 C6   O20 H201 H202
CONECT      O20    2 C20 HO20
CONECT      OA1    2 C13  CA1
CONECT      CA1    3 OA1  OA2  CA2
CONECT      OA2    1 CA1
CONECT      CA2    4 CA1 HA21 HA22 HA23
CONECT      H1     1 C1
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     HO20    1 O20
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
END   
HET    PRB             59
HETNAM     PRB 13-ACETYLPHORBOL
FORMUL      PRB    C22 H30 O7

RESIDUE   PRC     47
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   HC4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C5   N8   C12
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N13
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12 H11C
CONECT      C12    3 C7   C11 H12C
CONECT      N13    3 C9   C14 H13N
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16 H15C
CONECT      C16    3 C15  C17  N21
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      N21    3 C16  C22 H21N
CONECT      C22    3 N21  C23  O29
CONECT      C23    3 C22  C25  C29
CONECT      C25    3 C23  C26 H25C
CONECT      C26    3 C25  C27 H26C
CONECT      C27    3 C26  N28 H27C
CONECT      N28    2 C27  C29
CONECT      C29    3 C23  N28 H29C
CONECT      O29    1 C22
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     H11C    1 C11
CONECT     H12C    1 C12
CONECT     H13N    1 N13
CONECT     H15C    1 C15
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H21N    1 N21
CONECT     H25C    1 C25
CONECT     H26C    1 C26
CONECT     H27C    1 C27
CONECT     H29C    1 C29
END   
HET    PRC             47
HETNAM     PRC N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHE
HETNAM   2 PRC NYL]-3-PYRIDINECARBOXAMIDE
FORMUL      PRC    C22 H18 N6 O1

RESIDUE   PRD     45
CONECT      C4A    3 C8A  C5B  C4B
CONECT      C8A    3 C4A  N1'  N8'
CONECT      N1'    2 C8A  C2B
CONECT      N8'    2 C8A  C7B
CONECT      C7B    3 N8'  C6B  H7'
CONECT      C6B    3 C7B  N6'  C5B
CONECT      N6'    3 C6B  C61  C7'
CONECT      C61    4 N6' HC61 HC62 HC63
CONECT      C5B    3 C4A  C6B  H5'
CONECT      C4B    3 C4A  N4'  N3'
CONECT      N4'    3 C4B HN41 HN42
CONECT      N3'    2 C4B  C2B
CONECT      C2B    3 N1'  N3'  N2'
CONECT      N2'    3 C2B HN21 HN22
CONECT      C7'    4 N6'  C1' HC71 HC72
CONECT      C1'    3 C7'  C2'  C6'
CONECT      C2'    3 C1'  C3'  O2'
CONECT      C3'    3 C2'  C4' HC3'
CONECT      C4'    3 C3'  C5' HC4'
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C6'    3 C1'  C5' HC6'
CONECT      O2'    2 C2'  C21
CONECT      C21    4 O2' HC21 HC22 HC23
CONECT      O5'    2 C5'  C51
CONECT      C51    4 O5' HC51 HC52 HC53
CONECT      H7'    1 C7B
CONECT     HC61    1 C61
CONECT     HC62    1 C61
CONECT     HC63    1 C61
CONECT      H5'    1 C5B
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HN21    1 N2'
CONECT     HN22    1 N2'
CONECT     HC71    1 C7'
CONECT     HC72    1 C7'
CONECT     HC3'    1 C3'
CONECT     HC4'    1 C4'
CONECT     HC6'    1 C6'
CONECT     HC21    1 C21
CONECT     HC22    1 C21
CONECT     HC23    1 C21
CONECT     HC51    1 C51
CONECT     HC52    1 C51
CONECT     HC53    1 C51
END   
HET    PRD             45
HETNAM     PRD N6-(2,5-DIMETHOXY-BENZYL)-N6-METHYL-PYRIDO[2,3-D]PYRIMI
HETNAM   2 PRD DINE-2,4,6-TRIAMINE
FORMUL      PRD    C17 H20 N6 O2

RESIDUE   PRE     26
CONECT      C1     4 C2   C6   C7   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O71  O72
CONECT      O71    1 C7
CONECT      O72    2 C7  HO72
CONECT      C8     4 C1   C1'  H81  H82
CONECT      C1'    3 C8   O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  O'L  O'M
CONECT      O'L    1 C2'
CONECT      O'M    2 C2' HO2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO72    1 O72
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HO2'    1 O'M
END   
HET    PRE             26
HETNAM     PRE PREPHENIC ACID
FORMUL      PRE    C10 H10 O6

RESIDUE   PRF     22
CONECT      N1     3 C2   C6   H91
CONECT      C2     3 N1   N3   N2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      C7     3 C5   C10  C8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10 H111 H112
CONECT      C8     3 C7   N9   H81
CONECT      N9     3 C4   C8  HN91
CONECT      N2     3 C2  HN21 HN22
CONECT      H91    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H81    1 C8
CONECT     HN91    1 N9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    PRF             22
HETNAM     PRF 7-DEAZA-7-AMINOMETHYL-GUANINE
FORMUL      PRF    C7 H9 N5 O1

RESIDUE   PRH     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     4 N1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PRH             34
HETNAM     PRH 6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOSIDE
FORMUL      PRH    C10 H15 N4 O5 1+

RESIDUE   PRI     16
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      C      3 OT1  CA  HO'T
CONECT      OT1    1 C
CONECT      N      3 CD   CA   HN
CONECT      CD     4 CG   N   HCD1 HCD2
CONECT      CA     4 CB   C    N    HCA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HO'T    1 C
CONECT      HN     1 N
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HCA    1 CA
END   
HET    PRI             16
HETSYN     PRI PROLINOL
HETNAM     PRI PYRROLIDINE-2-CARBALDEHYDE
FORMUL      PRI    C5 H9 N1 O1

RESIDUE   PRJ     28
CONECT      O      1 C
CONECT      N      3 CA   CD   H
CONECT      C      3 O    CA   OXT
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   C11  CD   HG2
CONECT      C11    4 CG   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  O2   H13
CONECT      C14    4 C13  CD   H14 H14A
CONECT      CD     4 N    CG   C14  HD2
CONECT      O2     2 C13  HO2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HD2    1 CD
CONECT      HO2    1 O2
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    PRJ             28
HETNAM     PRJ (2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carboxyl
HETNAM   2 PRJ ic acid
FORMUL      PRJ    C9 H15 N1 O3

RESIDUE   PRK     32
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CD     4 CE   CG   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      NZ     3 CE   CAL  HZ
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAD    1 CAL
CONECT      CAF    4 CAA  CAL  HAF HAFA
CONECT      CAL    3 NZ   OAD  CAF
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HZ     1 NZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HXT    1 OXT
END   
HET    PRK             32
HETSYN     PRK N(6)-Propionyllysine
HETNAM     PRK N~6~-propanoyl-L-lysine
FORMUL      PRK    C9 H18 N2 O3

RESIDUE   PRL     27
CONECT      C1     3 C2   C13  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N15
CONECT      C4     3 C3   C11  H4
CONECT      C5     3 C6   C14  H5
CONECT      C6     3 C5   C7   N16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     3 C12  C13  H9
CONECT      N10    2 C11  C14
CONECT      C11    3 C4   N10  C13
CONECT      C12    3 C8   C9   C14
CONECT      C13    3 C1   C9   C11
CONECT      C14    3 C5   N10  C12
CONECT      N15    3 C3  HNF1 HNF2
CONECT      N16    3 C6  HNG1 HNG2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HNF1    1 N15
CONECT     HNF2    1 N15
CONECT     HNG1    1 N16
CONECT     HNG2    1 N16
END   
HET    PRL             27
HETNAM     PRL PROFLAVIN
FORMUL      PRL    C13 H11 N3

RESIDUE   PRM     65
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  C25
CONECT      C18    3 C17  C19  C22
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N36
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C18  N23  C30
CONECT      N23    3 C22  C24  C41
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C17  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  N37
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      C30    3 C22  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C20 H361 H362
CONECT      N37    3 C27 H371 H372
CONECT      C41    4 N23  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  N44 H431 H432
CONECT      N44    4 C43  C44  C46  C47
CONECT      C44    4 N44  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 N44 H461 H462 H463
CONECT      C47    4 N44  C48 H471 H472
CONECT      C48    4 C47 H481 H482 H483
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
END   
HET    PRM             65
HETSYN     PRM PROPIDIUM
HETNAM     PRM 3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLP
HETNAM   2 PRM HENANTHRIDINIUM
FORMUL      PRM    C27 H34 N4 2+

RESIDUE   PRN     34
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PRN             34
HETNAM     PRN PURINE 2'-DEOXYRIBO-5'-MONOPHOSPHATE
FORMUL      PRN    C10 H13 N4 O6 P1

RESIDUE   PRO     17
CONECT      N      3 CA   CD   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PRO             17
HETNAM     PRO PROLINE
FORMUL      PRO    C5 H9 N1 O2

RESIDUE   PRP     35
CONECT      C1     4 C2   O1   O4   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   PA
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C1   C4
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    PRP             35
HETNAM     PRP ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID
FORMUL      PRP    C5 H13 O14 P3

RESIDUE   PRQ     25
CONECT      OAB    1 CAE
CONECT      CAE    3 OAB  CAJ  OXT
CONECT      CAJ    4 CAE  CAM HAJ1 HAJ2
CONECT      CAM    4 CAJ  NAA  CAK  HAM
CONECT      NAA    3 CAM HAA1 HAA2
CONECT      CAK    3 CAM  CAH  CAL
CONECT      CAH    3 CAK  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAI    3 CAG  CAL  HAI
CONECT      CAL    3 CAK  CAI  NAN
CONECT      NAN    3 CAL  OAD  OAC
CONECT      OAD    1 NAN
CONECT      OAC    1 NAN
CONECT      OXT    2 CAE  HOT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HOT    1 OXT
CONECT      HAM    1 CAM
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    PRQ             25
HETNAM     PRQ (3S)-3-amino-3-(2-nitrophenyl)propanoic acid
FORMUL      PRQ    C9 H10 N2 O4

RESIDUE   PRR     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C5   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N1     3 C2   C9   C10
CONECT      C2     3 N1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C8   H4
CONECT      C5     4 CA   C8   H51  H52
CONECT      C8     3 C4   C5   C9
CONECT      C9     3 N1   C8   H9
CONECT      C10    4 N1  H101 H102 H103
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HXT    1 OXT
END   
HET    PRR             26
HETNAM     PRR 3-(METHYL-PYRIDINIUM)ALANINE
FORMUL      PRR    C9 H13 N2 O2 1+

RESIDUE   PRS     15
CONECT      N      3 CD   CA   H
CONECT      CD     4 N    SG   HD3  HD2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CD   CB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HD3    1 CD
CONECT      HD2    1 CD
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    PRS             15
HETNAM     PRS THIOPROLINE
FORMUL      PRS    C4 H7 N1 O2 S1

RESIDUE   PRT     63
CONECT      O1G    1 PG
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O2G    1 PG
CONECT      O3G    1 PG
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H4
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H5
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      C6     3 C5   N6   N1
CONECT      N6     2 C6   HN6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     3 C6   C2   C11
CONECT      C11    4 N1   C12  O14  H11
CONECT      C12    4 C11  O12  C13  H1
CONECT      O12    2 C12  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  H2
CONECT      O14    2 C11  C14
CONECT      C14    4 C13  O14  C15  H14
CONECT      C15    4 C14  O15 H151 H152
CONECT      O15    2 C15  P
CONECT      P      4 O15  O3P  O1P  O2P
CONECT      O3P    1 P
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
CONECT      H2'    1 C2'
CONECT      H5     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H3     1 C2
CONECT      H11    1 C11
CONECT      H1     1 C12
CONECT      H12    1 O12
CONECT      H13    1 C13
CONECT      H2     1 O13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    PRT             63
HETNAM     PRT PHOSPHORIBOSYL ATP
FORMUL      PRT    C15 H19 N5 O20 P4 6-

RESIDUE   PRV     22
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     3 O1   O2   CD2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      CA     4 C    N    CG   HA
CONECT      CG     3 CA   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 N1   CG   CE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HOXT    1 OXT
END   
HET    PRV             22
HETSYN     PRV 2-(NITRO)PHENYLGLYCINE
HETNAM     PRV (2R)-amino(2-nitrophenyl)ethanoic acid
FORMUL      PRV    C8 H8 N2 O4

RESIDUE   PRW     18
CONECT      O7     1 C5
CONECT      C5     3 O7   C4   OXT
CONECT      C4     4 C5   O6   C3   H4
CONECT      O6     2 C4   H6
CONECT      C3     4 C4   O8   C2   H3
CONECT      O8     2 C3   H8
CONECT      C2     4 C3   N1  H21C H22C
CONECT      N1     3 C2  H11N H12N
CONECT      OXT    2 C5   HXT
CONECT      H4     1 C4
CONECT      HXT    1 OXT
CONECT      H6     1 O6
CONECT      H3     1 C3
CONECT      H8     1 O8
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11N    1 N1
CONECT     H12N    1 N1
END   
HET    PRW             18
HETNAM     PRW (2R,3R)-4-AMINO-2,3-DIHYDROXYBUTANOIC ACID
FORMUL      PRW    C4 H9 N1 O4

RESIDUE   PRX     46
CONECT      O2'    2 C2'  H2'
CONECT      C2'    4 O2'  C1'  C3'  H1
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    C1P
CONECT      C1P    4 O3P  C2P H1P1 H1P2
CONECT      C2P    4 C1P  C3P H2P1 H2P2
CONECT      C3P    4 C2P H3P1 H3P2 H3P3
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      H2'    1 O2'
CONECT      H1     1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2P    1 O2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H3P1    1 C3P
CONECT     H3P2    1 C3P
CONECT     H3P3    1 C3P
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    PRX             46
HETSYN     PRX ADENOSINE-5'-PROPYLPHOSPHATE
HETNAM     PRX ADENOSINE-5'-MONOPHOSPHATE-PROPYL ESTER
FORMUL      PRX    C13 H20 N5 O7 P1

RESIDUE   PRY     23
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   HC3
CONECT      C4     4 C1   C9  HC41 HC42
CONECT      C5     3 C2   C8   HC5
CONECT      N6     3 C2  HN61 HN62
CONECT      C7     3 C3   C8   HC7
CONECT      C8     3 C5   C7   HC8
CONECT      C9     4 C4   C10 HC91 HC92
CONECT      C10    4 C9  H101 H102 H103
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    PRY             23
HETNAM     PRY 2-PROPYL-ANILINE
FORMUL      PRY    C9 H13 N1

RESIDUE   PRZ     26
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C21
CONECT      C3     3 C2   N4   O31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C21    4 C2   C22 H212 H211
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H233 H232 H231
CONECT      C24    4 C22 H243 H242 H241
CONECT      O31    2 C3   C31
CONECT      C31    4 O31 H313 H312 H311
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H212    1 C21
CONECT     H211    1 C21
CONECT      H22    1 C22
CONECT     H233    1 C23
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H243    1 C24
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H313    1 C31
CONECT     H312    1 C31
CONECT     H311    1 C31
END   
HET    PRZ             26
HETNAM     PRZ 2-ISOBUTYL-3-METHOXYPYRAZINE
FORMUL      PRZ    C9 H14 N2 O1

RESIDUE   PS0     27
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   OS   CM   HC
CONECT      OS     2 C    HOS
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HOS    1 OS
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PS0             27
HETNAM     PS0 3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL
FORMUL      PS0    C10 H15 N1 O1

RESIDUE   PS1     87
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O6
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   C3   N1   H3
CONECT      C3     3 C2   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 C3   H4
CONECT      N1     3 C2   H5   H6
CONECT      O6     2 P1   C4
CONECT      C4     4 O6   C5   H7   H8
CONECT      C5     4 C4   C6   O9   H9
CONECT      C6     4 C5   O7   H10  H11
CONECT      O7     2 C6   C7
CONECT      C7     3 O7   O8   C8
CONECT      O8     1 C7
CONECT      C8     4 C7   C9   H12  H13
CONECT      C9     4 C8   C10  H14  H15
CONECT      C10    4 C9   C11  H16  H17
CONECT      C11    4 C10  C12  H18  H19
CONECT      C12    4 C11  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  H28  H29  H30
CONECT      O9     2 C5   C17
CONECT      C17    3 O9   O10  C18
CONECT      O10    1 C17
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  C22  H37  H38
CONECT      C22    4 C21  C23  H39  H40
CONECT      C23    4 C22  C24  H41  H42
CONECT      C24    4 C23  C25  H43  H44
CONECT      C25    4 C24  C26  H45  H46
CONECT      C26    4 C25  H47  H48  H49
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O5
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C22
CONECT      H40    1 C22
CONECT      H41    1 C23
CONECT      H42    1 C23
CONECT      H43    1 C24
CONECT      H44    1 C24
CONECT      H45    1 C25
CONECT      H46    1 C25
CONECT      H47    1 C26
CONECT      H48    1 C26
CONECT      H49    1 C26
END   
HET    PS1             87
HETNAM     PS1 1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE]
FORMUL      PS1    C26 H49 N1 O10 P1 1-

RESIDUE   PS2    130
CONECT      C48    4 C47 H481 H482 H483
CONECT      C47    4 C48  C46 H471 H472
CONECT      C46    4 C47  C45 H461 H462
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  BR2  C39  H40
CONECT      BR2    1 C40
CONECT      C39    4 C40  BR1  C38  H39
CONECT      BR1    1 C39
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O31  O2
CONECT      O31    1 C31
CONECT      O2     2 C31  C2
CONECT      C2     4 O2   C1   C3   H2
CONECT      C1     4 C2   O3P  H11  H12
CONECT      O3P    2 C1   P
CONECT      P      4 O3P  O1P  O2P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O4P    2 P    C4
CONECT      C4     4 O4P  C5   H41  H42
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     3 C5   O7   O6
CONECT      O7     1 C6
CONECT      O6     2 C6   HO6
CONECT      N5     3 C5  HN51 HN52
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   C11
CONECT      C11    3 O3   O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
xxCONECT     HO2P    1 O2P
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    PS2            130
HETSYN     PS2 DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL
HETSYN   2 PS2 (9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM S
HETSYN   3 PS2 ALT)
HETNAM     PS2 O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-
HETNAM   2 PS2 (PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      PS2    C40 H76 Br2 N1 O10 P1

RESIDUE   PS4     60
CONECT      C1     4 S4   H1   H1A  H1B
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C13  C10
CONECT      C11    3 C12  C9   H11
CONECT      C12    3 C11  C10  H12
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C16    3 C15  N17  O5
CONECT      C18    4 C19  C24  N17  H18
CONECT      C19    4 C18  N20  H19 H19A
CONECT      C23    4 C24  C22  H23 H23A
CONECT      C24    4 C18  C23  H24 H24A
CONECT      C27    3 C29  C26  H27
CONECT      C30    3 C31  C28  H30
CONECT      C31    3 C30  C29  S4
CONECT      O32    1 C25
CONECT      C25    3 O32  C28  N20
CONECT      C28    3 C30  C25  C26
CONECT      C29    3 C27  C31  H29
CONECT      C26    3 C27  C28  H26
CONECT      S4     4 C1   C31  O2   O3
CONECT      O2     1 S4
CONECT      O3     1 S4
CONECT      N20    3 C19  C25 HN20
CONECT      C22    4 C23  N17  H22 H22A
CONECT      N17    3 C16  C18  C22
CONECT      O5     1 C16
CONECT      C14    4 C15  N21  C13  H14
CONECT      N21    3 C14 HN21 HN2A
CONECT      C13    4 C8   C14  H13 H13A
CONECT      C10    3 C8   C12  H10
CONECT      C9     3 C7   C11  CL6
CONECT      CL6    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H14    1 C14
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H10    1 C10
END   
HET    PS4             60
HETNAM     PS4 N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyr
HETNAM   2 PS4 rolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide
FORMUL      PS4    C23 H28 Cl1 N3 O4 S1

RESIDUE   PS5      5
CONECT      S1     1 S2
CONECT      S2     2 S1   S3
CONECT      S3     2 S2   S4
CONECT      S4     2 S3   S5
CONECT      S5     1 S4
END   
HET    PS5              5
HETNAM     PS5 PENTASULFIDE-SULFUR
FORMUL      PS5    S5 2-

RESIDUE   PS6     88
CONECT      O2     2 P    C2
CONECT      O1     2 P    CB
CONECT      P      4 O2   O1   O4   O3
CONECT      O4     1 P
CONECT      O3     2 P    HO3
CONECT      C2     4 O2   C3   H2   H2A
CONECT      C3     4 C2   O11  C4   H3
CONECT      O11    2 C3   C1
CONECT      O12    1 C1
CONECT      C1     3 O11  O12  C13
CONECT      C4     4 C3   O52  H4   H4A
CONECT      C5     3 O51  O52  C6
CONECT      O51    1 C5
CONECT      O52    2 C4   C5
CONECT      C13    4 C1   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 O1   CA   HB   HBA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C18  H10 H10A
CONECT      C18    4 C10  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
xxCONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HO     1 O
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    PS6             88
HETNAM     PS6 O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propy
HETNAM   2 PS6 l]oxy}(hydroxy)phosphoryl]-D-serine
FORMUL      PS6    C26 H50 N1 O10 P1

RESIDUE   PS7     91
CONECT      CAA    4 CBD  HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 CBE  HAC HACA HACB
CONECT      CAD    4 CBE  HAD HADA HADB
CONECT      CAE    4 CBF  HAE HAEA HAEB
CONECT      CAF    4 CBG  HAF HAFA HAFB
CONECT      CAG    4 CBH  HAG HAGA HAGB
CONECT      CAH    4 CBK  HAH HAHA HAHB
CONECT      OAI    2 PBL HOAI
CONECT      OAJ    1 PBM
CONECT      OAK    1 PBL
CONECT      OAL    2 PBL HOAL
CONECT      OAM    2 PBM HOAM
CONECT      CAN    3 CAS  CBD  HAN
CONECT      CAO    3 CAT  CBE  HAO
CONECT      CAP    3 CAU  CBF  HAP
CONECT      CAQ    3 CAV  CBG  HAQ
CONECT      CAR    3 CBH  CBI  HAR
CONECT      CAS    4 CAN  CAW  HAS HASA
CONECT      CAT    4 CAO  CAX  HAT HATA
CONECT      CAU    4 CAP  CAY  HAU HAUA
CONECT      CAV    4 CAQ  CBA  HAV HAVA
CONECT      CAW    4 CAS  CBF  HAW HAWA
CONECT      CAX    4 CAT  CBG  HAX HAXA
CONECT      CAY    4 CAU  CBH  HAY HAYA
CONECT      CAZ    4 OBB  CBJ  HAZ HAZA
CONECT      CBA    4 CAV  CBK  HBA HBAA
CONECT      OBB    2 CAZ  PBM
CONECT      OBC    2 PBL  PBM
CONECT      CBD    3 CAA  CAB  CAN
CONECT      CBE    3 CAC  CAD  CAO
CONECT      CBF    3 CAE  CAP  CAW
CONECT      CBG    3 CAF  CAQ  CAX
CONECT      CBH    3 CAG  CAR  CAY
CONECT      CBI    4 CAR  CBJ  CBK  HBI
CONECT      CBJ    4 CAZ  CBI  CBK  HBJ
CONECT      CBK    4 CAH  CBA  CBI  CBJ
CONECT      PBL    4 OAI  OAK  OAL  OBC
CONECT      PBM    4 OAJ  OAM  OBB  OBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
xxCONECT     HOAI    1 OAI
xxCONECT     HOAL    1 OAL
xxCONECT     HOAM    1 OAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
END   
HET    PS7             91
HETNAM     PS7 {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-m
HETNAM   2 PS7 ethyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-y
HETNAM   3 PS7 l]cyclopropyl}methyl trihydrogen diphosphate
FORMUL      PS7    C30 H52 O7 P2

RESIDUE   PS8     56
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CAV HAB1 HAB2 HAB3
CONECT      CAC    4 NBE HAC1 HAC2 HAC3
CONECT      OAD    1 SBF
CONECT      OAE    1 SBF
CONECT      CL1    1 CAW
CONECT      CL2    1 CAX
CONECT      CAH    3 CAI  NAQ  HAH
CONECT      CAI    3 CAH  CAY  C11
CONECT      CAJ    3 CAW  C11  HAJ
CONECT      CAK    3 CAX  C11  HAK
CONECT      CAL    3 CAY  CBA  HAL
CONECT      CAM    4 CAO  NAS HAM1 HAM2
CONECT      CAN    4 CAP  NAS HAN1 HAN2
CONECT      CAO    4 CAM  NBD HAO1 HAO2
CONECT      CAP    4 CAN  NBD HAP1 HAP2
CONECT      NAQ    2 CAH  CBA
CONECT      NAR    2 CAU  NBE
CONECT      NAS    3 CAM  CAN  HAS
CONECT      NAT    3 CBB  SBF  HAT
CONECT      CAU    3 CAA  NAR  CBB
CONECT      CAV    3 CAB  CBB  NBE
CONECT      CAW    3 CL1  CAJ  CBC
CONECT      CAX    3 CL2  CAK  CBC
CONECT      CAY    3 CAI  CAL  HAY
CONECT      CBA    3 CAL  NAQ  NBD
CONECT      CBB    3 NAT  CAU  CAV
CONECT      CBC    3 CAW  CAX  SBF
CONECT      NBD    3 CAO  CAP  CBA
CONECT      NBE    3 CAC  NAR  CAV
CONECT      C11    3 CAI  CAJ  CAK
CONECT      SBF    4 OAD  OAE  NAT  CBC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT      HAY    1 CAY
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAS    1 NAS
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAT    1 NAT
END   
HET    PS8             56
HETNAM     PS8 2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-
HETNAM   2 PS8 TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
FORMUL      PS8    C21 H24 Cl2 N6 O2 S1

RESIDUE   PS9      8
CONECT      S2     2 S3   S9
CONECT      S3     2 S2   S4
CONECT      S4     2 S3   S5
CONECT      S5     2 S4   S6
CONECT      S6     2 S5   S7
CONECT      S7     2 S6   S8
CONECT      S8     2 S7   S9
CONECT      S9     2 S2   S8
END   
HET    PS9              8
HETNAM     PS9 octathiocane
FORMUL      PS9    S8

RESIDUE   PSA     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    PSA             30
HETNAM     PSA 3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID
FORMUL      PSA    C11 H15 N1 O3

RESIDUE   PSB     57
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     3 N1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O5   C6
CONECT      O5     2 C4   HO5
CONECT      C6     3 C4   N7   C10
CONECT      N7     2 C6   N8
CONECT      N8     3 N7   N9   C12
CONECT      N9     2 N8   C10
CONECT      C10    3 C6   N9   N11
CONECT      N11    2 C2   C10
CONECT      C12    3 N8   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  S28
CONECT      S28    2 C27  C29
CONECT      C29    3 S28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  H36
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO5    1 O5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
END   
HET    PSB             57
HETNAM     PSB 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-
HETNAM   2 PSB YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZ
HETNAM   3 PSB AMIDE
FORMUL      PSB    C25 H21 N7 O3 S1

RESIDUE   PSC    133
CONECT      P      4 O11  O12  O13  O14
CONECT      N      4 C05  C06  C07  C08
CONECT      C01    4 C02  O03 H011 H012
CONECT      C02    4 C01  C03  O01  H02
CONECT      C03    4 C02  O11 H031 H032
CONECT      C04    4 C05  O12 H041 H042
CONECT      C05    4 N    C04 H051 H052
CONECT      C06    4 N   H061 H062 H063
CONECT      C07    4 N   H071 H072 H073
CONECT      C08    4 N   H081 H082 H083
CONECT      O01    2 C02  C1
CONECT      O02    1 C1
CONECT      O03    2 C01  C19
CONECT      O04    1 C19
CONECT      O11    2 P    C03
CONECT      O12    2 P    C04
CONECT      O13    2 P    H13
CONECT      O14    1 P
CONECT      C1     3 O01  O02  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H1
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 O03  O04  C20
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
xxCONECT      H13    1 O13
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H1     1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PSC            133
HETSYN     PSC PHOSPHATIDYLCHOLINE, 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL
HETSYN   2 PSC -3-PHOSPHOCHOLINE
HETNAM     PSC (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMIT
HETNAM   2 PSC OYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIE
HETNAM   3 PSC N-1-AMINIUM 4-OXIDE
FORMUL      PSC    C42 H81 N1 O8 P1 1+

RESIDUE   PSD     52
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      C      3 O    CA   N10
CONECT      O      1 C
CONECT      N      3 CD   CA   HN
CONECT      CD     4 CG   N   HCD1 HCD2
CONECT      CA     4 CB   C    N    HCA
CONECT      N10    3 C    P   HN01
CONECT      P      4 N10  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC'4
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' HC'1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3' HC'2
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3' HC'3
CONECT      O3'    2 C3' HO'3
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HN     1 N
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT      HCA    1 CA
CONECT     HN01    1 N10
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC'4    1 C4'
CONECT     HC'1    1 C1'
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT     HC'2    1 C2'
CONECT     HO'2    1 O2'
CONECT     HC'3    1 C3'
CONECT     HO'3    1 O3'
END   
HET    PSD             52
HETNAM     PSD 5'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE
FORMUL      PSD    C15 H22 N7 O7 P1

RESIDUE   PSE     20
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C3     4 C2   O1P  H31  H32
CONECT      O1P    2 C3   P
CONECT      O2P    1 P
CONECT      O3P    2 P    HO3
CONECT      O4P    2 P    HO4
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H2     1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT      HO3    1 O3P
xxCONECT      HO4    1 O4P
END   
HET    PSE             20
HETNAM     PSE O-PHOSPHOETHANOLAMINE
FORMUL      PSE    C3 H10 N1 O5 P1

RESIDUE   PSF     64
CONECT      O2     2 P    C2
CONECT      O1     2 P    CB
CONECT      P      4 O2   O1   O4   O3
CONECT      O4     1 P
CONECT      O3     2 P    HO3
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     4 C2   O11  C4   H31
CONECT      O11    2 C3   C1
CONECT      O12    1 C1
CONECT      C1     3 O11  O12  C13
CONECT      C4     4 C3   O52  H41  H42
CONECT      C5     3 O51  O52  C6
CONECT      O51    1 C5
CONECT      O52    2 C4   C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C13    4 C1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 O1   CA   HB1  HB2
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HXT
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
xxCONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HXT    1 OT2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    PSF             64
HETSYN     PSF PHOSPHATIDYLSERINE
HETNAM     PSF 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE
FORMUL      PSF    C18 H34 N1 O10 P1

RESIDUE   PSG     36
CONECT      C7     3 C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N1
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  S1
CONECT      N1     3 C9   O11  O12
CONECT      O11    1 N1
CONECT      O12    1 N1
CONECT      S1     2 C12  C1
CONECT      C1     4 S1   C2   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O2     2 C2  H2O1
CONECT      O3     2 C3  H3O1
CONECT      O4     2 C4  H4O1
CONECT      O5     2 C1   C5
CONECT      O6     2 C6  H6O1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT     H2O1    1 O2
CONECT     H3O1    1 O3
CONECT     H4O1    1 O4
CONECT     H6O1    1 O6
END   
HET    PSG             36
HETNAM     PSG PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE
FORMUL      PSG    C12 H15 N1 O7 S1

RESIDUE   PSH     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  ND1
CONECT      CD2    3 CG   NE2  HD2
CONECT      ND1    2 CG   CE1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      P      4 NE2  S    O1   O2
CONECT      S      2 P    HS
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HXT    1 OXT
CONECT      HS     1 S
xxCONECT      HO1    1 O1
END   
HET    PSH             25
HETNAM     PSH 1-thiophosphono-L-histidine
FORMUL      PSH    C6 H10 N3 O4 P1 S1

RESIDUE   PSI     88
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      N1     3 C    CA1  H1
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      CB1    4 CA1 HB11 HB21 HB31
CONECT      C3     3 O2   CA3  N4
CONECT      O2     1 C3
CONECT      CA3    4 C3   CM   HA3 HA31
CONECT      CM     4 CA3  C2   HM2  HM3
CONECT      C2     4 CM   OS   CA2  HC
CONECT      OS     2 C2   HOS
CONECT      CA2    4 C2   N2   CB2  HA2
CONECT      N2     3 C1   CA2  H3
CONECT      CB2    4 CA2  CG  HB12 HB22
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N4     3 C3   CA4  H5
CONECT      CA4    4 N4   C4   CB3  HA4
CONECT      C4     3 CA4  O3   N5
CONECT      O3     1 C4
CONECT      CB3    4 CA4  CG1  CG2  HB
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      N5     3 C4   CA5  H6
CONECT      CA5    4 N5   C5   CB4  HA5
CONECT      C5     3 CA5  O4   O5
CONECT      O4     1 C5
CONECT      CB4    4 CA5 CG11 CG21  HB4
CONECT     CG11    4 CB4 HG14 HG15 HG16
CONECT     CG21    4 CB4 HG24 HG25 HG26
CONECT      C6     4 O5   H22  H31  H7
CONECT      O5     2 C5   C6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HA3    1 CA3
CONECT      HM2    1 CM
CONECT      HA2    1 CA2
CONECT      H3     1 N2
CONECT     HB12    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HC     1 C2
CONECT      HOS    1 OS
CONECT      HM3    1 CM
CONECT     HA31    1 CA3
CONECT      H5     1 N4
CONECT      HA4    1 CA4
CONECT      HB     1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H6     1 N5
CONECT      HA5    1 CA5
CONECT      HB4    1 CB4
CONECT     HG14    1CG11
CONECT     HG15    1CG11
CONECT     HG16    1CG11
CONECT     HG24    1CG21
CONECT     HG25    1CG21
CONECT     HG26    1CG21
CONECT      H22    1 C6
CONECT      H31    1 C6
CONECT      H7     1 C6
END   
HET    PSI             88
HETSYN     PSI SKF 107457
HETNAM     PSI methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydrox
HETNAM   2 PSI y-6-phenylhexanoyl}-L-valyl-L-valinate
FORMUL      PSI    C29 H47 N5 O7

RESIDUE   PSJ     24
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    PSJ             24
HETNAM     PSJ D-psicose
FORMUL      PSJ    C6 H12 O6

RESIDUE   PSK     27
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAQ HAJ1 HAJ2
CONECT      CAQ    4 CAJ  OAG  CAP  HAQ
CONECT      OAG    2 CAQ HOAG
CONECT      CAP    4 CAQ  CAB  CAN  HAP
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAN    3 CAP  OAE  CAL
CONECT      OAE    1 CAN
CONECT      CAL    4 CAN  P1  HAL1 HAL2
CONECT      P1     4 CAL  OAH  OAF  HP1
CONECT      OAH    1 P1
CONECT      OAF    2 P1  HOAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAQ    1 CAQ
CONECT     HOAG    1 OAG
CONECT      HAP    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HP1    1 P1
xxCONECT     HOAF    1 OAF
END   
HET    PSK             27
HETNAM     PSK [(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID
FORMUL      PSK    C7 H15 O4 P1

RESIDUE   PSL      9
CONECT      S1     4 O1   O2   O3   O5
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      S2     4 O4   O5   O6   O7
CONECT      O4     1 S2
CONECT      O5     2 S1   S2
CONECT      O6     1 S2
CONECT      O7     1 S2
END   
HET    PSL              9
HETNAM     PSL PYROSULFATE
FORMUL      PSL    O7 S2 2-

RESIDUE   PSM     65
CONECT      C15    3 O1   C5   N17
CONECT      O1     1 C15
CONECT      C1     4 O2   C5   C3   H1
CONECT      O2     2 C1   HO2
CONECT      N4     3 C5   S1   HN4
CONECT      C5     4 C15  C1   N4   H5
CONECT      C3     4 C1  H31A  H32  H33
CONECT      S1     4 N4   O4   O3   C9
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C9     4 S1   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   H71  H72  H73
CONECT      N17    3 C15  C18  H17
CONECT      C18    4 N17  C28  C19  H18
CONECT      C28    3 C18  O30  N31
CONECT      O30    1 C28
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  S2  H201 H202
CONECT      S2     2 C20  C6
CONECT      C6     4 S2   H61  H62  H63
CONECT      N31    3 C28  C32  H31
CONECT      C32    4 N31  C25 H321 H322
CONECT      C25    3 C32  C16  C24
CONECT      C16    3 C25  C17  H16
CONECT      C17    3 C16  C22  H2
CONECT      C22    3 C17  C26  C23
CONECT      C26    3 C22  N1   N2
CONECT      N1     2 C26  HN1
CONECT      N2     3 C26 HN21 HN22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C25  C23  H24
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H17    1 N17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H16    1 C16
CONECT      H2     1 C17
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    PSM             65
HETSYN     PSM N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL
HETSYN   2 PSM -PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
HETNAM     PSM N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{
HETNAM   2 PSM 4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE
FORMUL      PSM    C20 H33 N5 O5 S2

RESIDUE   PSN     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   O25  H7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O32
CONECT      O10    2 P9   C12
CONECT      O11    1 P9
CONECT      C12    4 O10  C13 H121 H122
CONECT      C13    3 C12  C16  C20
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C13  C19  H20
CONECT      O32    2 P9   H32
CONECT      O25    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
xxCONECT      H32    1 O32
END   
HET    PSN             33
HETSYN     PSN PASBN
HETNAM     PSN BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE
FORMUL      PSN    C14 H13 O5 P1

RESIDUE   PSO     33
CONECT      O1     2 C2   C9
CONECT      C2     3 O1   C3   O11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  C12
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   C4'
CONECT      C7     3 C6   C8   O6'
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 O1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C4'    3 C6   C5'  C13
CONECT      C5'    3 C4'  O6'  C15
CONECT      O6'    2 C7   C5'
CONECT      O11    1 C2
CONECT      C12    4 C4  H121 H122 H123
CONECT      C13    4 C4'  O14 H131 H132
CONECT      O14    2 C13  H14
CONECT      C15    4 C5' H151 H152 H153
CONECT      C16    4 C8  H161 H162 H163
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PSO             33
HETNAM     PSO 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN
FORMUL      PSO    C15 H14 O4

RESIDUE   PSP     39
CONECT      C1     4 N2   C2   H1A  H2A
CONECT      C5A    3 C8   C4   C6
CONECT      O10    2 N9  H10A
CONECT      N9     2 O10  C8
CONECT      C8     3 C5A  N9   H8
CONECT      C4     3 C5A  C3   H4A
CONECT      C3     3 C4   N2   H3A
CONECT      N2     3 C1   C3   C7
CONECT      C7     3 N2   C6   H7A
CONECT      C6     3 C5A  C7   H6A
CONECT      C2     4 C1   C5   H3   H4
CONECT      C5     4 C2   N8   H6   H7
CONECT      N8     3 C5   C9   C13
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  H13
CONECT      C14    3 C11  N15  H14
CONECT      N15    2 C14  O16
CONECT      O16    2 N15  H16
CONECT      H1A    1 C1
CONECT      H2A    1 C1
CONECT     H10A    1 O10
CONECT      H8     1 C8
CONECT      H4A    1 C4
CONECT      H3A    1 C3
CONECT      H7A    1 C7
CONECT      H6A    1 C6
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 O16
END   
HET    PSP             39
HETNAM     PSP 1,3-PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME
FORMUL      PSP    C15 H18 N4 O2 2+

RESIDUE   PSQ     32
CONECT      S      4 O    O1   O2   N2
CONECT      O      2 S    HO1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      P      4 N    O3   N1   N2
CONECT      N      3 P    HN1  HN2
CONECT      O3     1 P
CONECT      N1     3 P    C4  HN11
CONECT      C      3 O4   O5   C1
CONECT      O4     2 C    HO4
CONECT      O5     1 C
CONECT      C1     4 C    C2   N3   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 N1   C3   H41  H42
CONECT      N2     3 S    P   HN21
CONECT      N3     3 C1  HN31 HN32
CONECT      HO1    1 O
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HN11    1 N1
CONECT      HO4    1 O4
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HN21    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    PSQ             32
HETNAM     PSQ NDELTA-(N'-SULPHODIAMINOPHOSPHINYL)-L-ORNITHINE
FORMUL      PSQ    C5 H15 N4 O6 P1 S1

RESIDUE   PSR     56
CONECT      O23    2 P24 H231
CONECT      P24    4 O23  O25  O26  O27
CONECT      O25    1 P24
CONECT      O26    2 P24 H261
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29 H281 H282
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      C32    4 C29  O33  C34 H321
CONECT      O33    2 C32 H331
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 H361
CONECT      C37    4 N36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 H411
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  S1  H431 H432
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
xxCONECT     H231    1 O23
xxCONECT     H261    1 O26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H331    1 O33
CONECT     H361    1 N36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 N41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
END   
HET    PSR             56
HETNAM     PSR THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS
HETNAM   2 PSR PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
FORMUL      PSR    C15 H29 N2 O8 P1 S1

RESIDUE   PSS     46
CONECT      C      3 O    C12  OXT
CONECT      N      3 C2   C4   C12
CONECT      O      1 C
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C3   HN1
CONECT      O1     1 C4
CONECT      C2     4 N    C1   H2   H2A
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     3 N    O1   C3
CONECT      C5     4 C3   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C    N    C13  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HXT    1 OXT
END   
HET    PSS             46
HETNAM     PSS (2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
FORMUL      PSS    C17 H24 N2 O3

RESIDUE   PST     36
CONECT      P      4 OP1  OP2  SP   O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      SP     1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    PST             36
HETNAM     PST THYMIDINE-5'-THIOPHOSPHATE
FORMUL      PST    C10 H15 N2 O7 P1 S1

RESIDUE   PSU     34
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 C5   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    PSU             34
HETNAM     PSU PSEUDOURIDINE-5'-MONOPHOSPHATE
FORMUL      PSU    C9 H13 N2 O9 P1

RESIDUE   PSV     24
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    PSV             24
HETNAM     PSV alpha-D-psicofuranose
FORMUL      PSV    C6 H12 O6

RESIDUE   PSW     15
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   SE  HB1C HB2C
CONECT      SE     2 CB   SD
CONECT      SD     2 SE   HD
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD     1 SD
END   
HET    PSW             15
HETNAM     PSW 3-(SULFANYLSELANYL)-L-ALANINE
FORMUL      PSW    C3 H7 N1 O2 S1 Se1

RESIDUE   PSX     30
CONECT      CAA    4 C6  HAA1 HAA2 HAA3
CONECT      C6     4 CAA  C5   H61  H62
CONECT      C5     4 C6   OC5  C4   H5
CONECT      OC5    2 C5  HOC5
CONECT      C4     4 C5   CAB  C3   H4
CONECT      CAB    4 C4  HAB1 HAB2 HAB3
CONECT      C3     4 C4   OC3  C2   H3
CONECT      OC3    2 C3  HOC3
CONECT      C2     4 C3   P1   H21  H22
CONECT      P1     4 C2   O2P  O1P  O3P
CONECT      O2P    1 P1
CONECT      O1P    2 P1  HO1P
CONECT      O3P    2 P1  HO3P
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     HOC5    1 OC5
CONECT      H4     1 C4
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H3     1 C3
CONECT     HOC3    1 OC3
CONECT      H21    1 C2
CONECT      H22    1 C2
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    PSX             30
HETNAM     PSX [(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHEXYL]PHOSPHONIC ACID
FORMUL      PSX    C7 H17 O5 P1

RESIDUE   PSY     20
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   O1
CONECT      O1     2 C6   S
CONECT      S      4 O1   O2   O3   C7
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      C7     3 S    C8   H7
CONECT      C8     3 C7   H8   H8A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    PSY             20
HETNAM     PSY phenyl ethenesulfonate
FORMUL      PSY    C8 H8 O3 S1

RESIDUE   PSZ     39
CONECT      O1T    2 C3A HO1T
CONECT      C3A    3 O1T  O2T  C2T
CONECT      O2T    1 C3A
CONECT      C2T    3 C3A  S    C3T
CONECT      S      2 C2T  C5T
CONECT      C5T    3 S    C4T  H5T
CONECT      C4T    3 C5T  C3T  N4A
CONECT      C3T    3 C2T  C4T  H3T
CONECT      N4A    3 C4T  C4A HN4A
CONECT      C4A    4 N4A  C4  H4A1 H4A2
CONECT      C4     3 C4A  C3   C5
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   HO3
CONECT      C2     3 C3   C2A  N1
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O1P  O2P
CONECT      O3P    2 P   HO3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT     HO1T    1 O1T
CONECT      H5T    1 C5T
CONECT      H3T    1 C3T
CONECT     HN4A    1 N4A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
END   
HET    PSZ             39
HETNAM     PSZ 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN
HETNAM   2 PSZ -4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID
FORMUL      PSZ    C13 H15 N2 O7 P1 S1

RESIDUE    PT      1
END   
HET    PT               1
HETNAM     PT  PLATINUM (II) ION
FORMUL      PT     Pt1 2+

RESIDUE   PT0     35
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C5
CONECT      P      4 CA   CP   O1P  O2P
CONECT      C5     3 O    O6   CP
CONECT      C6     4 O6   C7   H6   H6A
CONECT      O6     2 C5   C6
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      CA     4 N    P    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CP     4 P    C5   HP   HPA
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HP     1 CP
CONECT      HPA    1 CP
xxCONECT     HO2P    1 O2P
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
END   
HET    PT0             35
HETNAM     PT0 (R)-[(1R)-1-amino-3-methylbutyl](2-ethoxy-2-oxoethyl)ph
HETNAM   2 PT0 osphinic acid
FORMUL      PT0    C9 H20 N1 O4 P1

RESIDUE   PT1     35
CONECT      C2     3 C3   O1   N4
CONECT      C3     3 C2   C5   N6
CONECT      C5     3 C3   N9   N8
CONECT      N6     2 C3   C10
CONECT      C7     3 N9   N11  N4
CONECT      N9     2 C5   C7
CONECT      C10    3 N6   C12  C13
CONECT      N11    3 C7  H111 H112
CONECT      C12    3 C10  N8   H12
CONECT      C21    3 O22  C20  O23
CONECT      O22    1 C21
CONECT      O1     2 C2   HO1
CONECT      N4     2 C2   C7
CONECT      N8     2 C5   C12
CONECT      C13    4 C10  N14 H131 H132
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C21  C18  C19
CONECT      O23    2 C21  H23
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 O23
END   
HET    PT1             35
HETNAM     PT1 PTEROIC ACID
FORMUL      PT1    C14 H12 N6 O3

RESIDUE   PT2     33
CONECT      PT     4 N1   N10  N15  N18
CONECT      N1     3 PT   C2   C11
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C5     3 C6   C12  H5
CONECT      C6     3 C5   C13  H6
CONECT      C7     3 C8   C13  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 PT   C9   C14
CONECT      C11    3 N1   C12  C14
CONECT      C12    3 C4   C5   C11
CONECT      C13    3 C6   C7   C14
CONECT      C14    3 N10  C11  C13
CONECT      N15    3 PT   C16 HN15
CONECT      C16    4 N15  C17 H116 H216
CONECT      C17    4 C16  N18 H117 H217
CONECT      N18    3 PT   C17 HN18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN15    1 N15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     HN18    1 N18
END   
HET    PT2             33
HETNAM     PT2 [ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthro
HETNAM   2 PT2 line-kappa~2~N~1~,N~10~)platinum(2+)
FORMUL      PT2    C14 H14 N4 Pt1 2+

RESIDUE   PT3     26
CONECT      O1     2 C1   HO1
CONECT      O11    1 C1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H21
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H31
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O41  N4
CONECT      O41    1 C4
CONECT      N4     3 C4   C41 H41N
CONECT      C41    4 N4   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42 H431 H432 H433
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      HO3    1 O3
CONECT     H41N    1 N4
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    PT3             26
HETNAM     PT3 N-PROPYL-TARTRAMIC ACID
FORMUL      PT3    C7 H13 N1 O5

RESIDUE   PT4      1
END   
HET    PT4              1
HETNAM     PT4 PLATINUM (IV) ION
FORMUL      PT4    Pt1 4+

RESIDUE   PT5    154
CONECT      O12    2 P1  HO12
CONECT      P1     4 O12  O13  O11  O1
CONECT      O13    2 P1   C7
CONECT      O11    1 P1
CONECT      O6     2 C6   HO6
CONECT      O1     2 P1   C1
CONECT      C1     4 O1   C6   C2   H1
CONECT      C6     4 O6   C1   C5   H6
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      O41    2 P4  HO41
CONECT      O42    1 P4
CONECT      O43    2 P4  HO43
CONECT      C5     4 C6   C4   O5   H5
CONECT      O5     2 C5   P5
CONECT      P5     4 O5   O52  O51  O53
CONECT      O52    2 P5  HO52
CONECT      O51    1 P5
CONECT      O53    2 P5  HO53
CONECT      C7     4 O13  C8   H15  H16
CONECT      C8     4 C7   C9   O16  H17
CONECT      C9     4 C8   O18  H18  H19
CONECT      O16    2 C8   C10
CONECT      C10    3 O16  O17  C12
CONECT      O17    1 C10
CONECT      O18    2 C9   C11
CONECT      C11    3 O18  O19  C31
CONECT      O19    1 C11
CONECT      C12    4 C10  C13  H20  H21
CONECT      C13    4 C12  C14  H22  H23
CONECT      C14    4 C13  C15  H24  H25
CONECT      C15    3 C14  C16  H26
CONECT      C16    3 C15  C17  H27
CONECT      C17    4 C16  C18  H28  H29
CONECT      C18    3 C17  C19  H30
CONECT      C19    3 C18  C20  H31
CONECT      C20    4 C19  C21  H32  H33
CONECT      C21    3 C20  C22  H34
CONECT      C22    3 C21  C23  H35
CONECT      C23    4 C22  C24  H36  H37
CONECT      C24    3 C23  C25  H38
CONECT      C25    3 C24  C26  H39
CONECT      C26    4 C25  C27  H40  H41
CONECT      C27    4 C26  C28  H42  H43
CONECT      C28    4 C27  C29  H44  H45
CONECT      C29    4 C28  C30  H46  H47
CONECT      C30    4 C29  H48  H49  H50
CONECT      C31    4 C11  C32  H51  H52
CONECT      C32    4 C31  C33  H53  H54
CONECT      C33    4 C32  C34  H55  H56
CONECT      C34    4 C33  C35  H57  H58
CONECT      C35    4 C34  C36  H59  H60
CONECT      C36    4 C35  C37  H61  H62
CONECT      C37    4 C36  C38  H63  H64
CONECT      C38    4 C37  C39  H65  H66
CONECT      C39    4 C38  C40  H67  H68
CONECT      C40    4 C39  C41  H69  H70
CONECT      C41    4 C40  C42  H71  H72
CONECT      C42    4 C41  C43  H73  H74
CONECT      C43    4 C42  C44  H75  H76
CONECT      C44    4 C43  C45  H77  H78
CONECT      C45    4 C44  C46  H79  H80
CONECT      C46    4 C45  C47  H81  H82
CONECT      C47    4 C46  H83  H84  H85
xxCONECT     HO12    1 O12
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
xxCONECT     HO41    1 O41
xxCONECT     HO43    1 O43
CONECT      H5     1 C5
xxCONECT     HO52    1 O52
xxCONECT     HO53    1 O53
CONECT      H15    1 C7
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C17
CONECT      H29    1 C17
CONECT      H30    1 C18
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C21
CONECT      H35    1 C22
CONECT      H36    1 C23
CONECT      H37    1 C23
CONECT      H38    1 C24
CONECT      H39    1 C25
CONECT      H40    1 C26
CONECT      H41    1 C26
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C28
CONECT      H45    1 C28
CONECT      H46    1 C29
CONECT      H47    1 C29
CONECT      H48    1 C30
CONECT      H49    1 C30
CONECT      H50    1 C30
CONECT      H51    1 C31
CONECT      H52    1 C31
CONECT      H53    1 C32
CONECT      H54    1 C32
CONECT      H55    1 C33
CONECT      H56    1 C33
CONECT      H57    1 C34
CONECT      H58    1 C34
CONECT      H59    1 C35
CONECT      H60    1 C35
CONECT      H61    1 C36
CONECT      H62    1 C36
CONECT      H63    1 C37
CONECT      H64    1 C37
CONECT      H65    1 C38
CONECT      H66    1 C38
CONECT      H67    1 C39
CONECT      H68    1 C39
CONECT      H69    1 C40
CONECT      H70    1 C40
CONECT      H71    1 C41
CONECT      H72    1 C41
CONECT      H73    1 C42
CONECT      H74    1 C42
CONECT      H75    1 C43
CONECT      H76    1 C43
CONECT      H77    1 C44
CONECT      H78    1 C44
CONECT      H79    1 C45
CONECT      H80    1 C45
CONECT      H81    1 C46
CONECT      H82    1 C46
CONECT      H83    1 C47
CONECT      H84    1 C47
CONECT      H85    1 C47
END   
HET    PT5            154
HETSYN     PT5 Phosphatidylinositol 4,5-bisphosphate; PtdIns(4,5)P2
HETNAM     PT5 (1S)-2-{[(R)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydr
HETNAM   2 PT5 oxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}
HETNAM   3 PT5 -1-[(octadecanoyloxy)methyl]ethyl (8E,11E)-icosa-5,8,11
HETNAM   4 PT5 ,14-tetraenoate
FORMUL      PT5    C47 H85 O19 P3

RESIDUE   PTA     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   P    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      P      4 CA   O1P  O2P  CM
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      CM     4 P    C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
xxCONECT     HOP2    1 O2P
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    PTA             29
HETNAM     PTA [(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC A
HETNAM   2 PTA CID
FORMUL      PTA    C7 H16 N1 O4 P1

RESIDUE   PTB     33
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    C2
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 N    CG   HD1  HD2
CONECT      C2     3 C    N3   O1
CONECT      N3     2 C2   N4
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   O1   C6
CONECT      O1     2 C2   C5
CONECT      C6     4 C5   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    PTB             33
HETSYN     PTB 2-PROLYL-5-TERT-BUTYL-[1,3,4]OXADIAZOLE
HETNAM     PTB (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-Y
HETNAM   2 PTB L]METHANONE
FORMUL      PTB    C11 H17 N3 O2

RESIDUE   PTC     35
CONECT      C1     3 O1   N1   C7
CONECT      O1     1 C1
CONECT      N1     3 C1   C2   HN
CONECT      C2     4 N1   H21  H22  H23
CONECT      CA     4 C    CB   C7   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   C7   HB
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      C7     4 C1   CA   CB   H7
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    HO2
CONECT      O3P    2 P    HO3
CONECT      OXT    2 C    HXT
CONECT      HN     1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H7     1 C7
xxCONECT      HO2    1 O2P
xxCONECT      HO3    1 O3P
CONECT      HXT    1 OXT
END   
HET    PTC             35
HETNAM     PTC 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPAN
HETNAM   2 PTC ECARBOXYLIC ACID
FORMUL      PTC    C12 H14 N1 O7 P1

RESIDUE   PTD     15
CONECT      C1     3 C2   O1   HC1
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     3 C4   O5   HC5
CONECT      O1     1 C1
CONECT      O5     1 C5
CONECT      HC1    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
END   
HET    PTD             15
HETNAM     PTD PENTANEDIAL
FORMUL      PTD    C5 H8 O2

RESIDUE   PTE     81
CONECT      C1     4 C2   O4P  H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     3 C2   S3   C4
CONECT      S3     2 C3   H3
CONECT      C4     3 C3   S4   C5
CONECT      S4     2 C4   W1
CONECT      W1     1 S4
CONECT      C5     4 C4   N6   C14  H5
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  H9
CONECT      C10    3 N9   N10  N11
CONECT      N10    3 C10 H101 H102
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C5   N13  O2   H14
CONECT      O2     2 C2   C14
CONECT      C21    4 C22  O8P H211 H212
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    3 C22  S23  C24
CONECT      S23    2 C23  H23
CONECT      C24    3 C23  S24  C25
CONECT      S24    2 C24  H24
CONECT      C25    4 C24  N26  C34  H25
CONECT      N26    3 C25  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  O28  N29
CONECT      O28    1 C28
CONECT      N29    3 C28  C30  H29
CONECT      C30    3 N29  N30  N31
CONECT      N30    3 C30 H301 H302
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  N33
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 C25  N33  O22  H34
CONECT      O22    2 C22  C34
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      O1P    2 P1   MG1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    1 P1
CONECT      O4P    2 C1   P1
CONECT      P2     4 O5P  O6P  O7P  O8P
CONECT      O5P    2 P2   MG1
CONECT      O6P    2 P2  HOP6
CONECT      O7P    1 P2
CONECT      O8P    2 C21  P2
CONECT      MG1    4 O1P  O5P  O1G  O2G
CONECT      O1G    3 MG1 HO11 HO12
CONECT      O2G    3 MG1 HO21 HO22
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 S3
CONECT      H5     1 C5
CONECT      H6     1 N6
CONECT      H9     1 N9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 S23
CONECT      H24    1 S24
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H33    1 N33
CONECT      H34    1 C34
xxCONECT     HOP2    1 O2P
xxCONECT     HOP6    1 O6P
CONECT     HO11    1 O1G
CONECT     HO12    1 O1G
CONECT     HO21    1 O2G
CONECT     HO22    1 O2G
END   
HET    PTE             81
HETNAM     PTE TUNGSTOPTERIN COFACTOR
FORMUL      PTE    C20 H29 Mg1 N10 O14 P2 S4 W1

RESIDUE   PTF     19
CONECT      C1     4 S2   H11  H12  H13
CONECT      S2     2 C1   C3
CONECT      C3     4 S2   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    PTF             19
HETNAM     PTF [(METHYLSULFANYL)METHYL]BENZENE
FORMUL      PTF    C8 H10 S1

RESIDUE   PTG     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C10  C14  C16  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H28
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H28    1 O24
END   
HET    PTG             51
HETSYN     PTG 15-deoxy-delta(12,14)-prostaglandin J2
HETNAM     PTG (5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
FORMUL      PTG    C20 H28 O3

RESIDUE   PTH     33
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   CF
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      CF     4 CE1  OF   HF1  HF2
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      OF     2 CF   HOF
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HF1    1 CF
CONECT      HF2    1 CF
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HOF    1 OF
END   
HET    PTH             33
HETNAM     PTH CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
FORMUL      PTH    C10 H14 N1 O7 P1

RESIDUE   PTI     64
CONECT      C3     4 C6   N1  H3C1 H3C2
CONECT      C6     4 C3   C9  H6C1 H6C2
CONECT      C9     4 C6   C12 H9C1 H9C2
CONECT      N1     3 C3   C15  C18
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 N1   C12 H151 H152
CONECT      C18    4 N1   C21 H181 H182
CONECT      C21    4 C18  O24 H211 H212
CONECT      O24    2 C21  C25
CONECT      C25    3 O24  C26  C33
CONECT      C26    3 C25  C28  H26
CONECT      C28    3 C26  C30  H28
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C33  H31
CONECT      C33    3 C25  C31  H33
CONECT      C35    4 C30  N37  C45  H35
CONECT      N37    3 C35  C38  C55
CONECT      C38    4 N37  C41 H381 H382
CONECT      C41    4 C38  C44 H411 H412
CONECT      C44    3 C41  C45  C51
CONECT      C45    3 C35  C44  C46
CONECT      C46    3 C45  C48  H46
CONECT      C48    3 C46  C50  H48
CONECT      C50    3 C48  C51  O53
CONECT      C51    3 C44  C50  H51
CONECT      O53    2 C50  H53
CONECT      C55    3 N37  C56  C64
CONECT      C56    3 C55  C58  H56
CONECT      C58    3 C56  C60  H58
CONECT      C60    3 C58  C62  H60
CONECT      C62    3 C60  C64  H62
CONECT      C64    3 C55  C62  H64
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H53    1 O53
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H64    1 C64
END   
HET    PTI             64
HETNAM     PTI 2-PHENYL-1-[4-(2-PIPERIDIN-1-YL-ETHOXY)-PHENYL]-1,2,3,4
HETNAM   2 PTI -TETRAHYDRO-ISOQUINOLIN-6-OL
FORMUL      PTI    C28 H32 N2 O2

RESIDUE   PTK     42
CONECT      OAA    1 SBC
CONECT      OAB    2 SBC HOAB
CONECT      OAC    2 SBD HOAC
CONECT      OAD    1 SBD
CONECT      OAE    1 SBE
CONECT      OAF    1 SBE
CONECT      OAG    1 SBF
CONECT      OAH    1 SBF
CONECT      OAI    1 SBC
CONECT      OAJ    1 SBD
CONECT      OAK    2 SBE HOAK
CONECT      OAL    2 SBF HOAL
CONECT      CAM    3 CAS  CAT  HAM
CONECT      CAN    3 CAU  CAV  HAN
CONECT      CAO    3 CAP  CAW  HAO
CONECT      CAP    3 CAO  CAY  HAP
CONECT      CAQ    3 CAR  CAX  HAQ
CONECT      CAR    3 CAQ  CAZ  HAR
CONECT      CAS    3 CAM  CAW  SBC
CONECT      CAT    3 CAM  CAX  SBD
CONECT      CAU    3 CAN  CAY  SBE
CONECT      CAV    3 CAN  CAZ  SBF
CONECT      CAW    3 CAO  CAS  CBA
CONECT      CAX    3 CAQ  CAT  CBA
CONECT      CAY    3 CAP  CAU  CBB
CONECT      CAZ    3 CAR  CAV  CBB
CONECT      CBA    3 CAW  CAX  CBB
CONECT      CBB    3 CAY  CAZ  CBA
CONECT      SBC    4 OAA  OAB  OAI  CAS
CONECT      SBD    4 OAC  OAD  OAJ  CAT
CONECT      SBE    4 OAE  OAF  OAK  CAU
CONECT      SBF    4 OAG  OAH  OAL  CAV
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    PTK             42
HETSYN     PTK 1,3,6,8-pyrenetetrasulfonic acid
HETNAM     PTK pyrene-1,3,6,8-tetrasulfonic acid
FORMUL      PTK    C16 H10 O12 S4

RESIDUE   PTL     16
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    PTL             16
HETNAM     PTL PENTANAL
FORMUL      PTL    C5 H10 O1

RESIDUE   PTM     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CH3  C    CB
CONECT      CH3    4 CA  HC31 HC32 HC33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT     HC31    1 CH3
CONECT     HC32    1 CH3
CONECT     HC33    1 CH3
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      HXT    1 OXT
END   
HET    PTM             32
HETNAM     PTM ALPHA-METHYL-O-PHOSPHOTYROSINE
FORMUL      PTM    C10 H14 N1 O6 P1

RESIDUE   PTN     13
CONECT      PT     3 N1   N2   N3
CONECT      N1     4 PT   H11  H12  H13
CONECT      N2     4 PT   H21  H22  H23
CONECT      N3     4 PT   H31  H32  H33
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT      H13    1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H23    1 N2
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
END   
HET    PTN             13
HETNAM     PTN PLATINUM TRIAMINE ION
FORMUL      PTN    H9 N3 Pt1 2+

RESIDUE   PTO     25
CONECT      C1     4 C2   C7   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      O3     2 C3   HO3
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO3    1 O3
END   
HET    PTO             25
HETNAM     PTO PSEUDOTROPINE
FORMUL      PTO    C8 H15 N1 O1

RESIDUE   PTP     41
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O13  O23  O33
CONECT      O13    1 P3'
CONECT      O23    2 P3'  H23
CONECT      O33    2 P3'  H33
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P5'
CONECT      P5'    4 O5'  O15  O25  O35
CONECT      O15    1 P5'
CONECT      O25    2 P5'  H25
CONECT      O35    2 P5'  H35
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
xxCONECT      H23    1 O23
xxCONECT      H33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H25    1 O25
xxCONECT      H35    1 O35
END   
HET    PTP             41
HETNAM     PTP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      PTP    C10 H16 N2 O11 P2

RESIDUE   PTQ     40
CONECT      C1     4 O1   S1   C2   H1
CONECT      O1     2 C1   C5
CONECT      S1     2 C1   C7
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O1   C4   C6   H5
CONECT      O5     2 C6   HO5
CONECT      C6     4 C5   O5   H6   H6A
CONECT      C7     4 S1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    PTQ             40
HETSYN     PTQ 2-Phenylethyl beta-D-thiogalactoside, PETG
HETNAM     PTQ 2-phenylethyl 1-thio-beta-D-galactopyranoside
FORMUL      PTQ    C14 H20 O5 S1

RESIDUE   PTR     29
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   P
CONECT      P      4 OH   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    PTR             29
HETSYN     PTR PHOSPHONOTYROSINE
HETNAM     PTR O-PHOSPHOTYROSINE
FORMUL      PTR    C9 H12 N1 O6 P1

RESIDUE   PTS     29
CONECT      S1     2 C2   C9
CONECT      C2     3 S1   C3   S10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     4 C4   C6   N14  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S8   C15  H7
CONECT      S8     4 C7   C9   O16  O17
CONECT      C9     3 S1   C4   S8
CONECT      S10    4 C2   O11  O12  N13
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N13    3 S10 HN31 HN32
CONECT      N14    3 C5  HN41 HN42
CONECT      C15    4 C7  H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     HN31    1 N13
CONECT     HN32    1 N13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    PTS             29
HETNAM     PTS (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,
HETNAM   2 PTS 3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
FORMUL      PTS    C8 H12 N2 O4 S3

RESIDUE   PTT     77
CONECT      C1     4 C2   O4P  H1   HC2
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     3 C2   S3   C4
CONECT      S3     2 C3   W1
CONECT      C4     3 C3   S4   C5
CONECT      S4     2 C4   W1
CONECT      C5     4 C4   N6   C14  H5
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   O8   N9
CONECT      O8     2 C8   CA1
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N10  N11
CONECT      N10    3 C10 H101 H102
CONECT      N11    2 C10  C12
CONECT      C12    3 C7   N11  N13
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 C5   N13  O2   H14
CONECT      O2     2 C2   C14
CONECT      C21    4 C22  O8P  H21  HC1
CONECT      C22    4 C21  C23  O22  H22
CONECT      C23    3 C22  S23  C24
CONECT      S23    2 W1   C23
CONECT      C24    3 C23  S24  C25
CONECT      S24    2 W1   C24
CONECT      C25    4 C24  N26  C34  H25
CONECT      N26    3 C25  C27  H26
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  O28  N29
CONECT      O28    1 C28
CONECT      N29    3 C28  C30  H29
CONECT      C30    3 N29  N30  N31
CONECT      N30    3 C30 H301 H302
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  N33
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 C25  N33  O22  H34
CONECT      O22    2 C22  C34
CONECT      P1     4 O1P  O2P  O3P  O4P
CONECT      P2     4 O5P  O6P  O7P  O8P
CONECT      MG1    2 O1P  O5P
CONECT      CA1    4 O8  HA11 HA12 HA13
CONECT      O1P    2 P1   MG1
CONECT      O2P    1 P1
CONECT      O3P    2 P1  HOP3
CONECT      O4P    2 C1   P1
CONECT      O5P    2 P2   MG1
CONECT      O6P    1 P2
CONECT      O7P    2 P2  HOP7
CONECT      O8P    2 C21  P2
CONECT      OX1    2 W1   HX1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 N26
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H33    1 N33
CONECT      H34    1 C34
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
xxCONECT     HOP3    1 O3P
xxCONECT     HOP7    1 O7P
CONECT      HX1    1 OX1
CONECT      HC1    1 C21
CONECT      HC2    1 C1
END   
HET    PTT             77
HETNAM     PTT TUNGSTOPTERIN
FORMUL      PTT    C21 H25 Mg1 N10 O13 P2 S4 W1

RESIDUE   PTU     24
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 C    C1'
CONECT      N2     2 C    C1
CONECT      C1     3 N2   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    PTU             24
HETSYN     PTU S-ETHYL-N-PHENYL-ISOTHIOUREA
HETNAM     PTU 2-ETHYL-1-PHENYL-ISOTHIOUREA
FORMUL      PTU    C9 H12 N2 S1

RESIDUE   PTV     30
CONECT      C3     3 C2   C15  H1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   S20  H3
CONECT      S20    2 C1   C15
CONECT      C15    3 C3   S20  C14
CONECT      C14    3 C15  O16  C4
CONECT      O16    1 C14
CONECT      C4     4 C14  S11  H4   H5
CONECT      S11    2 C4   C19
CONECT      C19    3 S11  N13  N18
CONECT      N13    2 C19  C10
CONECT      N18    2 C19  N17
CONECT      N17    3 N18  C10  H6
CONECT      C10    3 N13  N17  C9
CONECT      C9     3 C10  C5   C8
CONECT      C5     3 C9   C6   H7
CONECT      C6     3 C5   N12  H8
CONECT      N12    2 C6   C7
CONECT      C7     3 N12  C8   H9
CONECT      C8     3 C9   C7   H10
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H6     1 N17
END   
HET    PTV             30
HETNAM     PTV 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-
HETNAM   2 PTV thiophenyl)ethanone
FORMUL      PTV    C13 H10 N4 O1 S2

RESIDUE   PTW     22
CONECT      N1     3 C16  C17  C19
CONECT      P1     3 C16  C18  C20
CONECT      N2     3 C19  C20  C21
CONECT      N3     3 C17  C18  C21
CONECT      C16    4 N1   P1   H16 H16A
CONECT      C17    4 N1   N3   H17 H17A
CONECT      C18    4 P1   N3   H18 H18A
CONECT      C19    4 N1   N2   H19 H19A
CONECT      C20    4 P1   N2   H20 H20A
CONECT      C21    4 N2   N3   H21 H21A
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    PTW             22
HETSYN     PTW 1,3,5-Triaza-7-phosphaadamantane
HETNAM     PTW 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane
FORMUL      PTW    C6 H12 N3 P1

RESIDUE   PTX     29
CONECT      P8     4 O81  O82  C7   O1
CONECT      O81    2 P8   H81
CONECT      O82    2 P8   H82
CONECT      C7     4 P8   N10  H71  H72
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    3 C11  N16  C14
CONECT      N16    2 C13  O17
CONECT      O17    2 N16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      C14    3 C13  C15  N19
CONECT      C15    3 C14  S16  H15
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  N18  N19
CONECT      N18    3 C17  H11  H12
CONECT      N19    2 C14  C17
CONECT      O1     1 P8
xxCONECT      H81    1 O81
xxCONECT      H82    1 O82
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 N10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H15    1 C15
CONECT      H11    1 N18
CONECT      H12    1 N18
END   
HET    PTX             29
HETNAM     PTX {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETH
HETNAM   2 PTX ANOYL]AMINO}METHYLPHOSPHONIC ACID
FORMUL      PTX    C7 H11 N4 O5 P1 S1

RESIDUE   PTY    130
CONECT      C1     4 O4   C6  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C2   O11 HC31 HC32
CONECT      O4     2 C1   C30
CONECT      C5     4 C6   O14 HC51 HC52
CONECT      C6     4 C1   C5   O7   HC6
CONECT      O7     2 C6   C8
CONECT      C8     3 O7   O10  C11
CONECT      O10    1 C8
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 O4   C31  O30
CONECT      C31    4 C30  C32 H311 H312
CONECT      O30    1 C30
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      P1     4 O11  O12  O13  O14
CONECT      O11    2 C3   P1
CONECT      O12    2 P1  H12O
CONECT      O13    1 P1
CONECT      O14    2 C5   P1
CONECT      N1     3 C2  HN11 HN12
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
xxCONECT     H12O    1 O12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PTY            130
HETNAM     PTY PHOSPHATIDYLETHANOLAMINE
FORMUL      PTY    C40 H80 N1 O8 P1

RESIDUE    PU     68
CONECT      P      4 OP1  OP2  OP3  N
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      N      3 P    CA   HN1
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N3'
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   CM
CONECT      CM     4 OC   HM1  HM2  HM3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C    C3' HN'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN1    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN'3    1 N3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H2     1 C2
END   
HET    PU              68
HETNAM     PU  PUROMYCIN-N-AMINOPHOSPHONIC ACID
FORMUL      PU     C22 H30 N7 O8 P1

RESIDUE   PU0     48
CONECT      C19    4 O20 H191 H192 H193
CONECT      C5     3 C6   C4   H5
CONECT      O20    2 C19  C6
CONECT      C6     3 C5   O20  C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F1
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      F1     1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU0             48
HETNAM     PU0 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YL
HETNAM   2 PU0 AMINE
FORMUL      PU0    C18 H22 F1 N5 O2

RESIDUE   PU1     51
CONECT      CL     1 C13
CONECT      C13    3 CL   C15  C12
CONECT      C15    3 C13  O3   C17
CONECT      O3     2 C15  C20
CONECT      C20    4 O3  H201 H202 H203
CONECT      C17    3 C15  O2   C16
CONECT      O2     2 C17  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C16    3 C17  O1   C14
CONECT      O1     2 C16  C18
CONECT      C18    4 O1  H181 H182 H183
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  C6
CONECT      C6     4 C12  C5  H6C1 H6C2
CONECT      C5     3 C6   N3   N4
CONECT      N3     2 C5   C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C2   N5   N2
CONECT      N5     3 C3  H5N1 H5N2
CONECT      C1     3 C2   N1   N4
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N2   F
CONECT      N2     2 C3   C4
CONECT      N4     3 C5   C1   C7
CONECT      C7     4 N4   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  H11
CONECT      F      1 C4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
END   
HET    PU1             51
HETNAM     PU1 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-
HETNAM   2 PU1 YLNYL-9H-PURIN-6-YLAMINE
FORMUL      PU1    C20 H21 Cl1 F1 N5 O3

RESIDUE   PU2     36
CONECT      C18    4 O2  H181 H182 H183
CONECT      N2     2 C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F1
CONECT      C9     4 C10  C6  H9C1 H9C2
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     3 C11  C10  H1
CONECT      C10    3 N2   C9   N1
CONECT      C1     3 C6   C2   O2
CONECT      C6     3 C9   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      F1     1 C14
CONECT      O1     2 C4   C7
CONECT      O2     2 C18  C1
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H1     1 N1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU2             36
HETNAM     PU2 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
FORMUL      PU2    C14 H14 F1 N5 O2

RESIDUE   PU3     52
CONECT      C19    4 O3  H191 H192 H193
CONECT      O3     2 C19  C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU3             52
HETNAM     PU3 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU3    C19 H25 N5 O3

RESIDUE   PU4     44
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU4             44
HETNAM     PU4 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU4    C17 H21 N5 O1

RESIDUE   PU5     44
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      C9     4 C10  C6  H9C1 H9C2
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   C9   N1
CONECT      C1     3 C6   C2   H1
CONECT      C6     3 C9   C1   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
END   
HET    PU5             44
HETNAM     PU5 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE
FORMUL      PU5    C17 H21 N5 O1

RESIDUE   PU6     43
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   O3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O3     2 C5   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O3   O1  H7C1 H7C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    PU6             43
HETNAM     PU6 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
FORMUL      PU6    C17 H19 N5 O2

RESIDUE   PU7     48
CONECT      C19    4 O20 H191 H192 H193
CONECT      C5     3 C6   C4   H5
CONECT      O20    2 C19  C6
CONECT      C6     3 C5   O20  C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU7             48
HETNAM     PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
FORMUL      PU7    C18 H23 N5 O2

RESIDUE   PU8     52
CONECT      C19    4 O3  H191 H192 H193
CONECT      O3     2 C19  C5
CONECT      C5     3 O3   C6   C4
CONECT      C6     3 C5   C1   CL
CONECT      C4     3 C5   O1   C3
CONECT      O1     2 C4   C7
CONECT      C7     4 O1  H7C1 H7C2 H7C3
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   C8
CONECT      C8     4 O2  H8C1 H8C2 H8C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C9
CONECT      C9     4 C1   C10 H9C1 H9C2
CONECT      C10    3 C9   N1   N2
CONECT      N1     2 C10  C11
CONECT      C11    3 N1   C13  C12
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      C12    3 C11  N4   N2
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   H14
CONECT      N3     2 C13  C14
CONECT      N2     3 C10  C12  C15
CONECT      C15    4 N2   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      CL     1 C6
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H2     1 C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    PU8             52
HETNAM     PU8 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6
HETNAM   2 PU8 -YLAMINE
FORMUL      PU8    C19 H24 Cl1 N5 O3

RESIDUE   PU9     51
CONECT      CL     1 C13
CONECT      C13    3 CL   C15  C12
CONECT      C15    3 C13  O3   C17
CONECT      O3     2 C15  C20
CONECT      C20    4 O3  H201 H202 H203
CONECT      C17    3 C15  O2   C16
CONECT      O2     2 C17  C19
CONECT      C19    4 O2  H191 H192 H193
CONECT      C16    3 C17  O1   C14
CONECT      O1     2 C16  C18
CONECT      C18    4 O1  H181 H182 H183
CONECT      C14    3 C16  C12  H14
CONECT      C12    3 C13  C14  C6
CONECT      C6     4 C12  C5  H6C1 H6C2
CONECT      C5     3 C6   N3   N4
CONECT      N3     2 C5   C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C2   N5   N2
CONECT      N5     3 C3  H5N1 H5N2
CONECT      C1     3 C2   N1   N4
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   N2   H4
CONECT      N2     2 C3   C4
CONECT      N4     3 C5   C1   C7
CONECT      C7     4 N4   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  H11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H4     1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
END   
HET    PU9             51
HETNAM     PU9 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-
HETNAM   2 PU9 PURIN-6-YLAMINE
FORMUL      PU9    C20 H22 Cl1 N5 O3

RESIDUE   PUA     77
CONECT      PA     4 O1A  O2A  O5'  O3A
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O1B  O2B  O3A  O3
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3A    2 PA   PB
CONECT      PG     4 O1G  O2G  O3G  O3'
CONECT      O1G    2 PG   H1G
CONECT      O2G    2 PG   H2G
CONECT      O3G    1 PG
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9A  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 PG   C3'
CONECT      O5     2 C5   PD
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C1     4 O4   C2   N1U  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 PB   C3
CONECT      PD     4 O5   O1D  O2D  O3D
CONECT      O1D    2 PD   HD1
CONECT      O2D    2 PD   HD2
CONECT      O3D    1 PD
CONECT      N1U    3 C1   C6U  C2U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C6U  C4U  H5U
xxCONECT      H1A    1 O1A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H2G    1 O2G
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
xxCONECT      HD1    1 O1D
xxCONECT      HD2    1 O2D
CONECT      H6U    1 C6U
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
END   
HET    PUA             77
HETSYN     PUA U-PI-A-PI
HETNAM     PUA ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]
HETNAM   2 PUA -3'-PHOSPHATE]
FORMUL      PUA    C19 H27 N7 O20 P4

RESIDUE   PUB     85
CONECT      CHC    4 C4C  C1D HHC1 HHC2
CONECT      NC     2 C1C  C4C
CONECT      C1C    3 NC   C2C  CHB
CONECT      C2C    3 C1C  C3C  CAC
CONECT      C3C    3 C2C  C4C  CMC
CONECT      C4C    3 CHC  NC   C3C
CONECT      CMC    4 C3C HMC1 HMC2 HMC3
CONECT      CAC    4 C2C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CGC HBC1 HBC2
CONECT      CGC    3 CBC  O1C  O2C
CONECT      O1C    1 CGC
CONECT      O2C    2 CGC HOC2
CONECT      ND     3 C1D  C4D  HND
CONECT      C1D    4 CHC  ND   C2D H1D1
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 ND   C3D  OD
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CBD    4 CAD HBD1 HBD2 HBD3
CONECT      OD     1 C4D
CONECT      NA     3 C1A  C4A  HNA
CONECT      C1A    3 NA   C2A  OA
CONECT      C2A    3 C1A  C3A  CMA
CONECT      C3A    3 C2A  C4A  CAA
CONECT      C4A    4 NA   C3A  CHA H4A1
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA HBA1 HBA2 HBA3
CONECT      OA     1 C1A
CONECT      CHA    4 C4A  C1B HHA1 HHA2
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      NB     3 C1B  C4B  HNB
CONECT      C1B    3 CHA  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  CHB
CONECT      CHB    3 C1C  C4B HHB1
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CGB HBB1 HBB2
CONECT      CGB    3 CBB  O1B  O2B
CONECT      O1B    1 CGB
CONECT      O2B    2 CGB HOB2
CONECT     HHC1    1 CHC
CONECT     HHC2    1 CHC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HOC2    1 O2C
CONECT      HND    1 ND
CONECT     H1D1    1 C1D
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HNA    1 NA
CONECT     H4A1    1 C4A
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HNB    1 NB
CONECT     HHB1    1 CHB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HOB2    1 O2B
END   
HET    PUB             85
HETNAM     PUB PHYCOUROBILIN
FORMUL      PUB    C33 H42 N4 O6

RESIDUE   PUC     59
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H12  H22
CONECT      O2     2 C1  H1O2
CONECT      C3     4 C2   C4   H13  H23
CONECT      O3     2 C15 H2O3
CONECT      C4     4 C3   C5   H14  H24
CONECT      C5     3 C4   C6   H15
CONECT      O5     2 C11  C21
CONECT      C6     3 C5   C7   H16
CONECT      C7     4 C6   C8   H17  H27
CONECT      C8     4 C7   C9   C12  H18
CONECT      C9     4 C8   C10  C21  H19
CONECT      C10    4 C9   C11 H110 H210
CONECT      C11    4 O5   C10  C12 H111
CONECT      C12    4 C8   C11  C13 H112
CONECT      C13    3 C12  C14 H113
CONECT      C14    3 C13  C15 H114
CONECT      C15    4 O3   C14  C16 H115
CONECT      C16    4 C15  C17 H116 H216
CONECT      C17    4 C16  C18 H117 H217
CONECT      C18    4 C17  C19 H118 H218
CONECT      C19    4 C18  C20 H119 H219
CONECT      C20    4 C19 H120 H220 H320
CONECT      C21    4 O5   C9  H121 H221
CONECT     H1O2    1 O2
CONECT      H12    1 C2
CONECT      H22    1 C2
CONECT      H13    1 C3
CONECT      H23    1 C3
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H15    1 C5
CONECT      H16    1 C6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H18    1 C8
CONECT      H19    1 C9
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C12
CONECT     H113    1 C13
CONECT     H114    1 C14
CONECT     H115    1 C15
CONECT     H2O3    1 O3
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H320    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
END   
HET    PUC             59
HETSYN     PUC 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-d
HETSYN   2 PUC ienoic Acid
HETNAM     PUC (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl
HETNAM   2 PUC ]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
FORMUL      PUC    C21 H34 O4

RESIDUE   PUG     35
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O2   C9
CONECT      O2     1 C4
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C4   C8   N5
CONECT      N5     3 C9   C6   H5
CONECT      N7     3 C8   C6   C10
CONECT      C6     3 N5   N7   O4
CONECT      O4     1 C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT      H5     1 N5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    PUG             35
HETNAM     PUG 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
FORMUL      PUG    C10 H14 N4 O7

RESIDUE   PUK     44
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   N2   H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      N2     3 C2   C10  H12
CONECT      C10    4 N2   C    C12  H13
CONECT      C      3 C10  O    OXT
CONECT      O      1 C
CONECT      C12    4 C10  C13  H14  H15
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  C16  H16
CONECT      C15    3 C13  C17  H17
CONECT      C16    3 C14  C18  H18
CONECT      C17    3 C15  C18  H19
CONECT      C18    3 C16  C17  H20
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 N2
CONECT      H13    1 C10
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    PUK             44
HETNAM     PUK N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
FORMUL      PUK    C18 H22 N2 O2

RESIDUE   PUL    126
CONECT      C12    3 C13  C11  O12
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C11    3 C12  C10  C43
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C42
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C6   C4   O5   H5
CONECT      C4     3 C5   C41  C3
CONECT      O12    1 C12
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C1
CONECT      C43    4 C11 H431 H432 H433
CONECT      C42    4 C7  H421 H422 H423
CONECT      C41    4 C4  H411 H412 H413
CONECT      C3     3 C4   C2   H3
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     3 O21  C2   O1
CONECT      O1     1 C1
CONECT      O5     2 C5   HB
CONECT      O13    2 C13  HA
CONECT      C22    4 C21  C23  C44  H22
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25  C45  H24
CONECT      C25    3 C24  C26  O25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C44    4 C22 H441 H442 H443
CONECT      O23    2 C23  HD
CONECT      O25    1 C25
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32  HE
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C35
CONECT      C35    4 O33  O35  C36  H35
CONECT      C45    4 C24 H451 H452 H453
CONECT      O35    2 C35  C39
CONECT      C39    4 O35  C38  C40  H39
CONECT      C38    4 C39  C37  O38  H38
CONECT      C37    4 C38  C36  O37  H37
CONECT      C36    4 C35  C37  O36  H36
CONECT      C46    4 O36 H461 H462 H463
CONECT      O36    2 C36  C46
CONECT      O37    2 C37  HF
CONECT      O38    2 C38  C47
CONECT      C47    4 O38 H471 H472 H473
CONECT      C40    4 C39 H401 H402 H403
CONECT      C34    4 C33 H341 H342 H343
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H21    1 C21
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H3     1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      HB     1 O5
CONECT      HA     1 O13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HD     1 O23
CONECT      H32    1 C32
CONECT      HE     1 O32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT      H36    1 C36
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HF     1 O37
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    PUL            126
HETSYN     PUL PULVOMYCIN
HETNAM     PUL (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,1
HETNAM   2 PUL 4E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,2
HETNAM   3 PUL 2-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2
HETNAM   4 PUL ,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-
HETNAM   5 PUL YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE
FORMUL      PUL    C47 H66 O13

RESIDUE   PUR     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    PUR             31
HETNAM     PUR PURINE RIBOSIDE
FORMUL      PUR    C10 H13 N4 O4 1+

RESIDUE   PUT     18
CONECT      N2     3 C4  HN21 HN22
CONECT      C4     4 N2   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1  HN11 HN12
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    PUT             18
HETSYN     PUT PUTRESCINE
HETNAM     PUT 1,4-DIAMINOBUTANE
FORMUL      PUT    C4 H12 N2

RESIDUE   PUW     28
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  C1P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C1P    4 P    C1  H1P1 H1P2
CONECT      C1     3 C1P  O1   NE
CONECT      O1     1 C1
CONECT      NE     3 C1   CD   HE
CONECT      CD     4 NE   CG  HD1C HD2C
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   N   HA1C HA2C
CONECT      N      3 CA   HN1  HN2
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H1P1    1 C1P
CONECT     H1P2    1 C1P
CONECT      HE     1 NE
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    PUW             28
HETNAM     PUW N-(PHOSPHONOACETYL)-PUTRESCINE
FORMUL      PUW    C6 H15 N2 O4 P1

RESIDUE   PUX     43
CONECT      C18    4 C17 H181 H182 H183
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C14    3 N4   N3   F
CONECT      N3     2 C14  C13
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 N3   C11  N5
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   O3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O3     2 C5   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   O1
CONECT      O1     2 C4   C7
CONECT      C7     4 O3   O1  H7C1 H7C2
CONECT      F      1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
END   
HET    PUX             43
HETNAM     PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURI
HETNAM   2 PUX N-6-YLAMINE
FORMUL      PUX    C17 H18 F1 N5 O2

RESIDUE   PUY     63
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OM
CONECT      O      1 C
CONECT      OM     2 CZ   CMZ
CONECT      CMZ    4 OM  HMZ1 HMZ2 HMZ3
CONECT      C      3 CA   O    N3'
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   C9   C10
CONECT      C9     4 N6   H91  H92  H93
CONECT      C10    4 N6  H101 H102 H103
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  N3'  H3'
CONECT      N3'    3 C    C3'  H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT     HMZ1    1 CMZ
CONECT     HMZ2    1 CMZ
CONECT     HMZ3    1 CMZ
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 N3'
END   
HET    PUY             63
HETNAM     PUY PUROMYCIN
FORMUL      PUY    C22 H29 N7 O5

RESIDUE   PUZ     47
CONECT      C19    2 C18  H19
CONECT      C18    2 C19  C17
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N2  H151 H152
CONECT      N2     3 C15  C12  C10
CONECT      C12    3 N2   N4   C11
CONECT      N4     2 C12  C14
CONECT      C11    3 C12  C13  N1
CONECT      C13    3 C11  N5   N3
CONECT      N5     3 C13 H5N1 H5N2
CONECT      N3     2 C13  C14
CONECT      C14    3 N4   N3   F1
CONECT      F1     1 C14
CONECT      N1     2 C11  C10
CONECT      C10    3 N2   N1   C9
CONECT      C9     4 C10  C1  H9C1 H9C2
CONECT      C1     3 C9   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C7
CONECT      C7     4 O2  H7C1 H7C2 H7C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   H6
CONECT      O5     2 C5   C8
CONECT      C8     4 O5  H8C1 H8C2 H8C3
CONECT      H19    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
END   
HET    PUZ             47
HETNAM     PUZ 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLA
HETNAM   2 PUZ MINE
FORMUL      PUZ    C19 H20 F1 N5 O2

RESIDUE   PV4     33
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C5   C1
CONECT      C5     3 C6   O7   C4
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   C14
CONECT      C1     3 C6   C2   H1
CONECT      C14    4 C2   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H17    1 O17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PV4             33
HETNAM     PV4 2-phenoxy-5-propyl-phenol
FORMUL      PV4    C15 H16 O2

RESIDUE   PVA     21
CONECT      C1     4 C2   N    P    H1
CONECT      C2     4 C1   C3   CM   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      CM     4 C2   HM1  HM2  HM3
CONECT      N      3 C1   HN1  HN2
CONECT      P      4 C1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PVA             21
HETNAM     PVA 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID
FORMUL      PVA    C4 H12 N1 O3 P1

RESIDUE   PVB     55
CONECT      N1     2 C2   C6
CONECT      C9     4 N9   C11  C10  H9
CONECT      N9     3 C9   C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N2
CONECT      C6     3 N1   C5   N6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N6     3 C6   C1A  H6
CONECT      C1A    3 N6   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  CX
CONECT      C5A    3 C4A  CL1  C6A
CONECT      CL1    1 C5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      CX     3 C4A  OX1  OX2
CONECT      OX1    2 CX   HX1
CONECT      OX2    1 CX
CONECT      N2     3 C2   C12  H2
CONECT      C12    4 N2   C13  C15  H12
CONECT      C13    4 C12  C16  C14  H13
CONECT      C16    4 C13 H161 H162 H163
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C12  O1  H151 H152
CONECT      O1     2 C15  H1
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9  H101 H102 H103
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT      H6     1 N6
CONECT      H2A    1 C2A
CONECT      H6A    1 C6A
CONECT      H3A    1 C3A
CONECT      HX1    1 OX1
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H1     1 O1
END   
HET    PVB             55
HETSYN     PVB 2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]
HETSYN   2 PVB AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC AC
HETSYN   3 PVB ID
HETNAM     PVB PURVALANOL B
FORMUL      PVB    C20 H25 Cl1 N6 O3

RESIDUE   PVC     70
CONECT      CP1    3 OP   CP2  O6
CONECT      OP     1 CP1
CONECT      CP2    4 CP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  CP8 HP71 HP72
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  CPA HP91 HP92
CONECT      CPA    4 CP9  CPB HPA1 HPA2
CONECT      CPB    4 CPA  CPC HPB1 HPB2
CONECT      CPC    4 CPB  CPD HPC1 HPC2
CONECT      CPD    4 CPC  CPE HPD1 HPD2
CONECT      CC6    4 CC5  O6  HC61 HC62
CONECT      CC5    4 CC6  CC4  O5   HC5
CONECT      CC4    4 CC5  CC3  O4   HC4
CONECT      CC3    3 CC4  CC2  O3
CONECT      CC2    3 CC3  CC1  O2
CONECT      CC1    3 CC2  OC1  OC2
CONECT      O2     2 CC2  H2
CONECT      O3     2 CC3  H3
CONECT      O4     2 CC4  H4
CONECT      O5     2 CC5  H5
CONECT      O6     2 CP1  CC6
CONECT      OC1    1 CC1
CONECT      OC2    2 CC1  HC2
CONECT      CPE    4 CPD  CPF HPE1 HPE2
CONECT      CPF    4 CPE  CPG HPF1 HPF2
CONECT      CPG    4 CPF HPG1 HPG2 HPG3
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPC1    1 CPC
CONECT     HPC2    1 CPC
CONECT     HPD1    1 CPD
CONECT     HPD2    1 CPD
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT      HC5    1 CC5
CONECT      HC4    1 CC4
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 O5
CONECT      HC2    1 OC2
CONECT     HPE1    1 CPE
CONECT     HPE2    1 CPE
CONECT     HPF1    1 CPF
CONECT     HPF2    1 CPF
CONECT     HPG1    1 CPG
CONECT     HPG2    1 CPG
CONECT     HPG3    1 CPG
END   
HET    PVC             70
HETNAM     PVC (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-E
HETNAM   2 PVC NOIC ACID
FORMUL      PVC    C22 H40 O8

RESIDUE   PVE     45
CONECT      O23    1 C22
CONECT      C22    3 O23  O24  C21
CONECT      O24    2 C22  H24
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C18 H201 H202
CONECT      C18    3 C20  O19  N17
CONECT      O19    1 C18
CONECT      N17    3 C18  C3   H17
CONECT      C3     3 N17  C4   C2
CONECT      C4     3 C3   C10  H4
CONECT      C10    3 C4   C5   C9
CONECT      C5     3 C10  C6   H5
CONECT      C6     3 C5   O25  C7
CONECT      O25    2 C6   H25
CONECT      C7     3 C6   O26  C8
CONECT      O26    2 C7   H26
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C10  C8   N1
CONECT      N1     3 C9   C14  C2
CONECT      C14    4 N1   C15  C13  H14
CONECT      C15    3 C14  O16  OXT
CONECT      O16    1 C15
CONECT      C2     3 C3   N1   N11
CONECT      N11    3 C2   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C14  C12 H131 H132
CONECT      OXT    2 C15  HOT
CONECT      H24    1 O24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 N17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H25    1 O25
CONECT      H26    1 O26
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HOT    1 OXT
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    PVE             45
HETNAM     PVE (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDR
HETNAM   2 PVE OXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
FORMUL      PVE    C17 H18 N3 O7 1+

RESIDUE   PVG     83
CONECT      C32    4 C31  H1   H2   H3
CONECT      C31    4 C32  C3   H4   H5
CONECT      C3     3 C31  C2   C4
CONECT      C2     3 C3   C21  C1
CONECT      C21    4 C2   H8   H9   H10
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   H11
CONECT      C4     4 C3   N1   C5   H12
CONECT      C5     4 C4   C6   H13  H14
CONECT      C6     3 C5   N2   C7
CONECT      N2     3 C6   C9   H15
CONECT      C7     3 C6   C41  C8
CONECT      C41    4 C7   H16  H17  H18
CONECT      C8     3 C7   C51  C9
CONECT      C51    4 C8   C52  H19  H20
CONECT      C52    4 C51  C53  H21  H22
CONECT      C53    3 C52  O55  O54
CONECT      O55    2 C53  H23
CONECT      O54    1 C53
CONECT      C9     3 N2   C8   C10
CONECT      C10    3 C9   C11  H24
CONECT      C11    3 C10  N3   C12
CONECT      N3     2 C11  C14
CONECT      C12    3 C11  C61  C13
CONECT      C61    4 C12  C62  H27  H28
CONECT      C62    4 C61  C63  H29  H30
CONECT      C63    3 C62  O65  O64
CONECT      O65    1 C63
CONECT      O64    2 C63  H31
CONECT      C13    3 C12  C71  C14
CONECT      C71    4 C13  H32  H33  H34
CONECT      C14    3 N3   C13  C15
CONECT      C15    3 C14  C16  H35
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C16  C81  C18
CONECT      C81    4 C17  H37  H38  H39
CONECT      C18    3 C17  C91  C19
CONECT      C91    4 C18  C92  H40  H41
CONECT      C92    4 C91  H42  H43  H44
CONECT      C19    3 C18  O19  N4
CONECT      O19    1 C19
CONECT      N4     3 C16  C19  H6
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C32
CONECT      H4     1 C31
CONECT      H5     1 C31
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 N1
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 N2
CONECT      H16    1 C41
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C51
CONECT      H20    1 C51
CONECT      H21    1 C52
CONECT      H22    1 C52
CONECT      H23    1 O55
CONECT      H24    1 C10
CONECT      H27    1 C61
CONECT      H28    1 C61
CONECT      H29    1 C62
CONECT      H30    1 C62
CONECT      H31    1 O64
CONECT      H32    1 C71
CONECT      H33    1 C71
CONECT      H34    1 C71
CONECT      H35    1 C15
CONECT      H37    1 C81
CONECT      H38    1 C81
CONECT      H39    1 C81
CONECT      H40    1 C91
CONECT      H41    1 C91
CONECT      H42    1 C92
CONECT      H43    1 C92
CONECT      H44    1 C92
CONECT      H6     1 N4
END   
HET    PVG             83
HETNAM     PVG Phycoviolobilin, green light-absorbing form
FORMUL      PVG    C33 H40 N4 O6

RESIDUE   PVH     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OE
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   ND1  CD2
CONECT      ND1    3 CG   CE1  HD1
CONECT      CD2    3 CG   NE2  HD2
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    3 CD2  CE1  HE2
CONECT      OE     2 C    CM
CONECT      CM     4 OE   HM1  HM2  HM3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 ND1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 NE2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    PVH             24
HETNAM     PVH HISTIDINE-METHYL-ESTER
FORMUL      PVH    C7 H12 N3 O2 1+

RESIDUE   PVL      9
CONECT      O2     1 C2
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C2   O3   H33
CONECT      O3     1 C3
CONECT      C1     4 C2   H11  H12  H13
CONECT      H33    1 C3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    PVL              9
HETNAM     PVL PYRUVOYL GROUP
FORMUL      PVL    C3 H4 O2

RESIDUE   PVN     83
CONECT      C31    4 C32  C3   H31  HXT
CONECT      C32    4 C31 H321 H322 H323
CONECT      C3     3 C31  C2   C4
CONECT      C2     3 C3   C21  C1
CONECT      C21    4 C2  H211 H212 H213
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   HN1
CONECT      C4     4 C3   N1   C5   HC4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C41  C8
CONECT      C41    4 C7  H411 H412 H413
CONECT      N2     3 C6   C9   HN2
CONECT      C9     3 N2   C8   C10
CONECT      C8     3 C7   C9   C51
CONECT      C51    4 C8   C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O54  O55
CONECT      O54    2 C53  H54
CONECT      O55    1 C53
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N3
CONECT      C12    3 C11  C61  C13
CONECT      C61    4 C12  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    3 C62  O64  O65
CONECT      O64    1 C63
CONECT      O65    2 C63  H65
CONECT      N3     2 C11  C14
CONECT      C14    3 N3   C13  C15
CONECT      C13    3 C12  C14  C71
CONECT      C71    4 C13 H711 H712 H713
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17  N4
CONECT      C17    3 C16  C81  C18
CONECT      C81    4 C17 H811 H812 H813
CONECT      N4     3 C16  C19  HN4
CONECT      C19    3 N4   O19  C18
CONECT      O19    1 C19
CONECT      C18    3 C17  C19  C91
CONECT      C91    4 C18  C92 H911 H912
CONECT      C92    4 C91 H921 H922 H923
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HC4    1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      HN1    1 N1
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HN2    1 N2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H101    1 C10
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H54    1 O54
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT      H65    1 O65
CONECT     H151    1 C15
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      HN4    1 N4
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H923    1 C92
CONECT      H31    1 C31
CONECT     H323    1 C32
CONECT      HXT    1 C31
END   
HET    PVN             83
HETSYN     PVN Phycoviolobilin, bound form
HETNAM     PVN PHYCOVIOLOBILIN
FORMUL      PVN    C33 H40 N4 O6

RESIDUE   PVP     43
CONECT      CL     1 C8
CONECT      C8     3 CL   C9   C7
CONECT      C9     3 C8   C16  N3
CONECT      C16    4 C9   H1   H2   H3
CONECT      N3     2 C9   C6
CONECT      C6     3 N3   C5   N2
CONECT      C5     3 C6   N23  C4
CONECT      N23    2 C5   C1
CONECT      C1     3 N23  C2   H4
CONECT      C2     3 C1   C3   H5
CONECT      C3     3 C2   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      N2     2 C6   C7
CONECT      C7     3 C8   N2   N4
CONECT      N4     3 C7   C13  C10
CONECT      C13    4 N4   C12  H8   H9
CONECT      C12    4 C13  N5   H10  H11
CONECT      N5     3 C12  C11  C14
CONECT      C11    4 N5   C10  H13  H14
CONECT      C10    4 N4   C11  H15  H16
CONECT      C14    4 N5   C15  H17  H18
CONECT      C15    4 C14  O1   H19  H20
CONECT      O1     2 C15  H21
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C11
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 O1
END   
HET    PVP             43
HETNAM     PVP 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]
HETNAM   2 PVP piperazin-1-yl}ethanol
FORMUL      PVP    C16 H20 Cl1 N5 O1

RESIDUE   PVS     19
CONECT      S      4 O1   O2   C7   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C7     3 S    H7   C8
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      C8     3 C7   H8   H8A
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    PVS             19
HETSYN     PVS Phenyl Vinyl Sulphone
HETNAM     PVS (ethenylsulfonyl)benzene
FORMUL      PVS    C8 H8 O2 S1

RESIDUE   PVW     25
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H31C H32C
CONECT      C4     4 C3   N5   HA1  HB2
CONECT      N5     3 C4   C6   C11
CONECT      C6     3 N5   C7   N15
CONECT      C7     3 C6   C8   N13
CONECT      C8     3 C7   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N5   N10  S12
CONECT      S12    1 C11
CONECT      N13    3 C7   C14  H13
CONECT      C14    3 N13  N15  H14
CONECT      N15    2 C6   C14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HA1    1 C4
CONECT      HB2    1 C4
CONECT      H13    1 N13
CONECT      H10    1 N10
CONECT      H14    1 C14
END   
HET    PVW             25
HETNAM     PVW 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN
HETNAM   2 PVW -6-ONE
FORMUL      PVW    C8 H10 N4 O2 S1

RESIDUE   PVX     74
CONECT      O      2 CM   C4B
CONECT      P      4 O1P  O3P  O2P  O5D
CONECT      C1     3 O1   C2A  CB1
CONECT      N1     2 C2   C6
CONECT      O1     1 C1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     3 C2A  C3A  H3
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   C1D  H25
CONECT      N7     3 C5   C8   C8A
CONECT      O7     2 C6A  C8A
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      C9     4 O9   C8A  C9A  H9
CONECT      O9     2 C9   HO9
CONECT      CM     4 O    HM   HMA  HMB
CONECT      O10    2 C11  CA1
CONECT      C11    3 O10  O11  CB1
CONECT      O11    1 C11
CONECT      C1D    4 N6   C2D  O4D  H1D
CONECT      O1P    2 P   HO1P
CONECT      C2A    3 C1   C3   H2A
CONECT      C2D    4 C1D  C3'  H2D H2DA
CONECT      O3P    1 P
CONECT      C3'    4 C2D  O3'  C4D  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    3 C3   C4A  CB1
CONECT      O2P    2 P   HO2P
CONECT      C4A    3 C3A  C4B  CA1
CONECT      C4B    3 O    C4A  C5B
CONECT      C4D    4 C3'  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5B    3 C4B  C5M  H5B
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 P    C5D
CONECT      C5M    3 C5B  O6A  C9B
CONECT      C6A    4 O7   O6A  C9A  H6A
CONECT      O6A    2 C5M  C6A
CONECT      C8A    4 N7   O7   C9   H8A
CONECT      C9A    4 C9   C6A  C9B  H9A
CONECT      C9B    3 C5M  C9A  CA1
CONECT      CA1    3 O10  C4A  C9B
CONECT      CB1    3 C1   C11  C3A
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HMB    1 CM
CONECT      H1D    1 C1D
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4D    1 C4D
CONECT      H5B    1 C5B
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H6A    1 C6A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H25    1 N6
xxCONECT     HO2P    1 O2P
END   
HET    PVX             74
HETNAM     PVX N-(2-amino-5-{formyl[(6aS,8R,9R,9aR)-9-hydroxy-4-methox
HETNAM   2 PVX y-1,11-dioxo-1,6a,8,9,9a,11-hexahydrocyclopenta[c]furo[
HETNAM   3 PVX 3',2':4,5]furo[2,3-h]chromen-8-yl]amino}-6-oxo-1,6-dihy
HETNAM   4 PVX dropyrimidin-4-yl)-2-deoxy-5-O-phosphono-beta-D-erythro
HETNAM   5 PVX -pentofuranosylamine
FORMUL      PVX    C27 H26 N5 O15 P1

RESIDUE   PW1     29
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   F    C3
CONECT      F      1 C4
CONECT      C3     3 C4   C8   O12
CONECT      C8     3 C3   C7   F2
CONECT      C7     3 C6   C8   C2
CONECT      C2     4 C7   N3   H21  H22
CONECT      N3     4 C2   H31  H32  H33
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  O12
CONECT      C10    3 C11  C9   H10
CONECT      O12    2 C3   C11
CONECT      C9     3 C10  C14  H9
CONECT      F2     1 C8
CONECT      C14    3 C13  C9   H14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H31    1 N3
CONECT      H32    1 N3
CONECT      H33    1 N3
END   
HET    PW1             29
HETNAM     PW1 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
FORMUL      PW1    C13 H12 F2 N1 O1 1+

RESIDUE   PWZ     59
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   H1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     4 C2   C4   H4   H5
CONECT      C4     4 C3   C5   H6   H7
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     4 C6   C8   H10  H11
CONECT      C8     4 C7   C9   C12  H12
CONECT      C9     4 C8   C10  O5   H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      O5     2 C9   C21
CONECT      C21    4 O5   C11  H16  H17
CONECT      C11    4 C10  C21  C12  H18
CONECT      C12    4 C8   C11  C13  H19
CONECT      C13    3 C12  C14  H20
CONECT      C14    3 C13  C15  H21
CONECT      C15    4 C14  O3   C16  H22
CONECT      O3     2 C15  H23
CONECT      C16    4 C15  C17  H24  H25
CONECT      C17    4 C16  C18  H26  H27
CONECT      C18    4 C17  C19  H28  H29
CONECT      C19    4 C18  C20  H30  H31
CONECT      C20    4 C19  H32  H33  H34
CONECT      H1     1 O2
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 O3
CONECT      H24    1 C16
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C17
CONECT      H28    1 C18
CONECT      H29    1 C18
CONECT      H30    1 C19
CONECT      H31    1 C19
CONECT      H32    1 C20
CONECT      H33    1 C20
CONECT      H34    1 C20
END   
HET    PWZ             59
HETNAM     PWZ (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl
HETNAM   2 PWZ ]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
FORMUL      PWZ    C21 H34 O4

RESIDUE   PX1     36
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      2 C    HA
CONECT      C2     3 C1   N2   C3
CONECT      N2     2 C2   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   N7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H9
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      N7     3 C7  H7N1 H7N2
CONECT      H      1 C
CONECT      HA     1 O
CONECT      H2     1 N2
CONECT      H8     1 C8
CONECT      H9     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H7N1    1 N7
CONECT     H7N2    1 N7
END   
HET    PX1             36
HETNAM     PX1 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-
HETNAM   2 PX1 3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
FORMUL      PX1    C16 H13 N3 O4

RESIDUE   PX2     88
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  H27  H28  H29
CONECT      O7     2 C2   C16
CONECT      C16    3 O7   O8   C17
CONECT      O8     1 C16
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  H50  H51  H52
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C27
END   
HET    PX2             88
HETNAM     PX2 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX2    C27 H52 O8 P1 1-

RESIDUE   PX3     64
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C8   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C10  C13  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C6   C18  H9
CONECT      C10    3 C7   C18  H10
CONECT      C11    3 C3   C14  C21
CONECT      C12    3 C15  C17  C22
CONECT      C13    3 C6   C7   C24
CONECT      C14    3 C4   C11  C26
CONECT      C24    4 C13  N32 H241 H242
CONECT      C15    3 C5   C12  C27
CONECT      C16    3 C8   C17  O37
CONECT      C17    3 C12  C16  O38
CONECT      C18    3 C9   C10  O39
CONECT      C19    3 C20 H191 H192
CONECT      C20    3 C19  C28  H20
CONECT      C21    3 C11  N32  O35
CONECT      C22    3 C12  O34  O36
CONECT      C23    4 O37  O38 H231 H232
CONECT      C25    4 O39 H251 H252 H253
CONECT      C26    4 C14  N33 H261 H262
CONECT      C27    4 C15  N33 H271 H272
CONECT      C28    4 C20  N33 H281 H282
CONECT      N32    3 C24  C21  H32
CONECT      N33    3 C26  C27  C28
CONECT      O34    2 C22  H34
CONECT      O35    1 C21
CONECT      O36    1 C22
CONECT      O37    2 C16  C23
CONECT      O38    2 C17  C23
CONECT      O39    2 C18  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H32    1 N32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H34    1 O34
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    PX3             64
HETNAM     PX3 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-
HETNAM   2 PX3 prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic
HETNAM   3 PX3  acid
FORMUL      PX3    C28 H28 N2 O6

RESIDUE   PX4    119
CONECT      O1     2 P1   H1P
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   H1   H2
CONECT      C2     4 C1   N1   H3   H4
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1   H5   H6   H7
CONECT      C4     4 N1   H8   H9   H10
CONECT      C5     4 N1   H11  H12  H13
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   C7   H14  H15
CONECT      C7     4 C6   C8   O7   H16
CONECT      C8     4 C7   O5   H17  H18
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11  H19  H20
CONECT      C11    4 C10  C12  H21  H22
CONECT      C12    4 C11  C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C15  H27  H28
CONECT      C15    4 C14  C16  H29  H30
CONECT      C16    4 C15  C17  H31  H32
CONECT      C17    4 C16  C18  H33  H34
CONECT      C18    4 C17  C19  H35  H36
CONECT      C19    4 C18  C20  H37  H38
CONECT      C20    4 C19  C21  H39  H40
CONECT      C21    4 C20  C22  H41  H42
CONECT      C22    4 C21  H43  H44  H45
CONECT      O7     2 C7   C23
CONECT      C23    3 O7   O8   C24
CONECT      O8     1 C23
CONECT      C24    4 C23  C25  H46  H47
CONECT      C25    4 C24  C26  H48  H49
CONECT      C26    4 C25  C27  H50  H51
CONECT      C27    4 C26  C28  H52  H53
CONECT      C28    4 C27  C29  H54  H55
CONECT      C29    4 C28  C30  H56  H57
CONECT      C30    4 C29  C31  H58  H59
CONECT      C31    4 C30  C32  H60  H61
CONECT      C32    4 C31  C33  H62  H63
CONECT      C33    4 C32  C34  H64  H65
CONECT      C34    4 C33  C35  H66  H67
CONECT      C35    4 C34  C36  H68  H69
CONECT      C36    4 C35  H70  H71  H72
xxCONECT      H1P    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C8
CONECT      H18    1 C8
CONECT      H19    1 C10
CONECT      H20    1 C10
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C14
CONECT      H29    1 C15
CONECT      H30    1 C15
CONECT      H31    1 C16
CONECT      H32    1 C16
CONECT      H33    1 C17
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C18
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C20
CONECT      H40    1 C20
CONECT      H41    1 C21
CONECT      H42    1 C21
CONECT      H43    1 C22
CONECT      H44    1 C22
CONECT      H45    1 C22
CONECT      H46    1 C24
CONECT      H47    1 C24
CONECT      H48    1 C25
CONECT      H49    1 C25
CONECT      H50    1 C26
CONECT      H51    1 C26
CONECT      H52    1 C27
CONECT      H53    1 C27
CONECT      H54    1 C28
CONECT      H55    1 C28
CONECT      H56    1 C29
CONECT      H57    1 C29
CONECT      H58    1 C30
CONECT      H59    1 C30
CONECT      H60    1 C31
CONECT      H61    1 C31
CONECT      H62    1 C32
CONECT      H63    1 C32
CONECT      H64    1 C33
CONECT      H65    1 C33
CONECT      H66    1 C34
CONECT      H67    1 C34
CONECT      H68    1 C35
CONECT      H69    1 C35
CONECT      H70    1 C36
CONECT      H71    1 C36
CONECT      H72    1 C36
END   
HET    PX4            119
HETNAM     PX4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
FORMUL      PX4    C36 H73 N1 O8 P1 1+

RESIDUE   PX5     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S7     2 C4   C8
CONECT      C8     3 S7   N9   C10
CONECT      N9     2 C3   C8
CONECT      C10    4 C8   C11  C15  O16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      O16    2 C10 HO16
CONECT      O17    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO16    1 O16
END   
HET    PX5             26
HETSYN     PX5 4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone
HETNAM     PX5 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1
HETNAM   2 PX5 -one
FORMUL      PX5    C13 H9 N1 O2 S1

RESIDUE   PX6    112
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  H35  H36  H37
CONECT      O7     2 C2   C20
CONECT      C20    3 O7   O8   C21
CONECT      O8     1 C20
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  H66  H67  H68
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C35
END   
HET    PX6            112
HETNAM     PX6 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX6    C35 H68 O8 P1 1-

RESIDUE   PX8    124
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  C18  H31  H32
CONECT      C18    4 C17  C19  H33  H34
CONECT      C19    4 C18  C20  H35  H36
CONECT      C20    4 C19  C21  H37  H38
CONECT      C21    4 C20  H39  H40  H41
CONECT      O7     2 C2   C22
CONECT      C22    3 O7   O8   C23
CONECT      O8     1 C22
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  C32  H58  H59
CONECT      C32    4 C31  C33  H60  H61
CONECT      C33    4 C32  C34  H62  H63
CONECT      C34    4 C33  C35  H64  H65
CONECT      C35    4 C34  C36  H66  H67
CONECT      C36    4 C35  C37  H68  H69
CONECT      C37    4 C36  C38  H70  H71
CONECT      C38    4 C37  C39  H72  H73
CONECT      C39    4 C38  H74  H75  H76
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C18
CONECT      H34    1 C18
CONECT      H35    1 C19
CONECT      H36    1 C19
CONECT      H37    1 C20
CONECT      H38    1 C20
CONECT      H39    1 C21
CONECT      H40    1 C21
CONECT      H41    1 C21
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C32
CONECT      H61    1 C32
CONECT      H62    1 C33
CONECT      H63    1 C33
CONECT      H64    1 C34
CONECT      H65    1 C34
CONECT      H66    1 C35
CONECT      H67    1 C35
CONECT      H68    1 C36
CONECT      H69    1 C36
CONECT      H70    1 C37
CONECT      H71    1 C37
CONECT      H72    1 C38
CONECT      H73    1 C38
CONECT      H74    1 C39
CONECT      H75    1 C39
CONECT      H76    1 C39
END   
HET    PX8            124
HETNAM     PX8 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      PX8    C39 H76 O8 P1 1-

RESIDUE   PXA     33
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXA             33
HETSYN     PXA (8-AZA)PHENOXAZINE
HETNAM     PXA 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-
HETNAM   2 PXA AZA)PHENOXAZINE
FORMUL      PXA    C15 H11 N3 O4

RESIDUE   PXB     44
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C4   H2   H2A
CONECT      C4     3 C2   O6   N8
CONECT      O6     1 C4
CONECT      N8     3 C4   S12  HN8
CONECT      S12    4 N8   O14  O16  C18
CONECT      O14    1 S12
CONECT      O16    1 S12
CONECT      C18    3 S12  C20  C24
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C31
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      C31    3 C22  C33  C35
CONECT      C33    3 C31  O37  C55
CONECT      C35    3 C31  N39  C42
CONECT      O37    2 C33  N39
CONECT      N39    2 C35  O37
CONECT      C42    3 C35  C44  C48
CONECT      C44    3 C42  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C42  C47  H48
CONECT      C55    4 C33  H55 H55A H55B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN8    1 N8
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
END   
HET    PXB             44
HETSYN     PXB N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}p
HETSYN   2 PXB ropanamide
HETNAM     PXB parecoxib
FORMUL      PXB    C19 H18 N2 O4 S1

RESIDUE   PXC     28
CONECT      OAA    2 CAM HOAA
CONECT      OAB    1 CAN
CONECT      OAC    1 CAM
CONECT      OAD    2 CAN HOAD
CONECT      CAE    3 CAG  CAI  HAE
CONECT      CAF    3 CAH  CAJ  HAF
CONECT      CAG    3 CAE  CAO  HAG
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAI    3 CAE  CAQ  HAI
CONECT      CAJ    3 CAF  CAR  HAJ
CONECT      NAK    2 CAR  CAS
CONECT      NAL    2 CAQ  CAT
CONECT      CAM    3 OAA  OAC  CAO
CONECT      CAN    3 OAB  OAD  CAP
CONECT      CAO    3 CAG  CAM  CAS
CONECT      CAP    3 CAH  CAN  CAT
CONECT      CAQ    3 CAI  NAL  CAS
CONECT      CAR    3 CAJ  NAK  CAT
CONECT      CAS    3 NAK  CAO  CAQ
CONECT      CAT    3 NAL  CAP  CAR
CONECT     HOAA    1 OAA
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    PXC             28
HETNAM     PXC phenazine-1,6-dicarboxylic acid
FORMUL      PXC    C14 H8 N2 O4

RESIDUE   PXE     26
CONECT      OAA    2 NAB HOAA
CONECT      NAB    2 OAA  CAC
CONECT      CAC    3 NAB  CAD  CAH
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAK
CONECT      CAF    3 CAE  CAG  OAI
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAC  CAG  CAJ
CONECT      OAI    1 CAF
CONECT      CAJ    4 CAH  HAJ HAJA HAJB
CONECT      CAK    4 CAE  CAL  CAM  HAK
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    4 CAK  HAM HAMA HAMB
CONECT     HOAA    1 OAA
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HAJB    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
END   
HET    PXE             26
HETSYN     PXE (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-
HETSYN   2 PXE dienone
HETNAM     PXE 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
HETNAM   2 PXE  1-oxime
FORMUL      PXE    C10 H13 N1 O2

RESIDUE   PXF     34
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   F8   C9
CONECT      F8     1 C8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXF             34
HETSYN     PXF 8-FLOURO-PHENOXAZINE
HETNAM     PXF 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO
HETNAM   2 PXF -3-OXOPHENOXAZINE
FORMUL      PXF    C16 H11 F1 N2 O4

RESIDUE   PXG     42
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C5     3 C6   C5A  C4
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   OP4 H5A1 H5A2
CONECT      OP4    2 C5A  P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      C4     3 C3   C5   C4A
CONECT      C4A    4 C4   N9  H4A1 H4A2
CONECT      C7     3 C8   O2   O8
CONECT      C8     3 C7   C9   C13
CONECT      O2     2 C7   HO2
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      O8     1 C7
CONECT      N9     3 C4A  C10  HN9
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN9    1 N9
END   
HET    PXG             42
HETNAM     PXG 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
FORMUL      PXG    C15 H17 N2 O7 P1

RESIDUE   PXI     75
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O1   C24  H3
CONECT      O1     2 C3   C4
CONECT      C4     3 O1   O2   C5
CONECT      O2     1 C4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     4 C5   O3   C16  H7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   O4   C15  H8
CONECT      O4     2 C8   C9
CONECT      C9     4 O4   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  N1   C15  H12
CONECT      N1     3 C12  C13  C14
CONECT      C13    4 N1  H131 H132 H133
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 C8   C12  O5   H15
CONECT      O5     2 C15  HA
CONECT      C16    4 C7   C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  O6   C22
CONECT      O6     1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C3   C23  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      HA     1 O5
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    PXI             75
HETNAM     PXI 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-P
HETNAM   2 PXI YRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODOD
HETNAM   3 PXI EC-9-ENE-2,8-DIONE
FORMUL      PXI    C25 H43 N1 O6

RESIDUE   PXK     29
CONECT      S1     3 C2   C5   HS1
CONECT      C2     3 S1   C3   C8
CONECT      C3     3 C2   N4   N6
CONECT      N4     2 C3   C5
CONECT      C5     3 S1   N4   H5
CONECT      N6     2 C3   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C2   C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    4 C12  H15 H15A H15B
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      HS1    1 S1
END   
HET    PXK             29
HETNAM     PXK 6-(4,4-dimethylpent-2-yn-1-yl)-1lambda~4~-pyrrolo[2,3-d
HETNAM   2 PXK ][1,3]thiazole
FORMUL      PXK    C12 H14 N2 S1

RESIDUE   PXL     21
CONECT      OP4    2 C5A  HP4
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O4A  H4A
CONECT      O4A    1 C4A
CONECT      O3     2 C3   HO3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      HP4    1 OP4
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      H4A    1 C4A
CONECT      HO3    1 O3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
END   
HET    PXL             21
HETSYN     PXL PYRIDOXAL
HETNAM     PXL 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE
FORMUL      PXL    C8 H9 N1 O3

RESIDUE   PXM     24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O5  H5A1 H5A2
CONECT      O5     2 C5A  HO5
CONECT      C6     3 N1   C5   H6
CONECT      C4A    4 C4   N4  H4A1 H4A2
CONECT      N4     3 C4A HN41 HN42
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    PXM             24
HETSYN     PXM PYRIDOXAMINE
HETNAM     PXM 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL
FORMUL      PXM    C8 H12 N2 O2

RESIDUE   PXN     61
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      CAB    4 CAI  HAB HABA HABB
CONECT      CAC    4 OAD  CAM  HAC HACA
CONECT      OAD    2 CAC  CAE
CONECT      CAE    4 OAD  CAF  HAE HAEA
CONECT      CAF    4 CAA  CAE  OAG  HAF
CONECT      OAG    2 CAF HOAG
CONECT      OAH    2 CAI HOAH
CONECT      CAI    4 CAB  OAH  CAJ  HAI
CONECT      CAJ    4 CAI  OAK  HAJ HAJA
CONECT      OAK    2 CAJ  CAL
CONECT      CAL    4 OAK  CAM  HAL HALA
CONECT      CAM    4 CAC  CAL  CAN  CAW
CONECT      CAN    4 CAM  OAO  HAN HANA
CONECT      OAO    2 CAN  CAP
CONECT      CAP    4 OAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  OAR  CAX  HAQ
CONECT      OAR    2 CAQ HOAR
CONECT      OAS    2 CAT HOAS
CONECT      CAT    4 OAS  CAU  CAY  HAT
CONECT      CAU    4 CAT  OAV  HAU HAUA
CONECT      OAV    2 CAU  CAW
CONECT      CAW    4 CAM  OAV  HAW HAWA
CONECT      CAX    4 CAQ  HAX HAXA HAXB
CONECT      CAY    4 CAT  HAY HAYA HAYB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HOAR    1 OAR
CONECT     HOAS    1 OAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
END   
HET    PXN             61
HETSYN     PXN PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
HETNAM     PXN (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-
HETNAM   2 PXN hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
FORMUL      PXN    C17 H36 O8

RESIDUE   PXO     12
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   N1   H1
CONECT      N1     2 C1   O1
CONECT      O1     2 N1   HO1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    PXO             12
HETSYN     PXO (Z)-propionaldoxime
HETNAM     PXO (1Z)-propanal oxime
FORMUL      PXO    C3 H7 N1 O1

RESIDUE   PXP     28
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   O4A H4A1 H4A2
CONECT      O4A    2 C4A HOA4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     HOA4    1 O4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    PXP             28
HETNAM     PXP PYRIDOXINE-5'-PHOSPHATE
FORMUL      PXP    C8 H12 N1 O6 P1

RESIDUE   PXS    107
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 C09  C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  O17  O39
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      O21    2 C19  C22
CONECT      C22    3 O21  C23  O38
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  H37 H37A H37B
CONECT      O38    1 C22
CONECT      O39    1 C16
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    PXS            107
HETNAM     PXS (2S)-propane-1,2-diyl dihexadecanoate
FORMUL      PXS    C35 H68 O4

RESIDUE   PXT    129
CONECT      C7     4 C8   O3   O2   C6
CONECT      C11    4 C12  O4   C10  H11
CONECT      O12    2 C36 HO12
CONECT      C13    4 C14  C12 H131 H132
CONECT      C18    4 C17  C43  C19  O8
CONECT      C14    3 C13  C15  O6
CONECT      C15    4 C14  O5   C16  H15
CONECT      C17    4 C18  C16 H171 H172
CONECT      O1     1 C1
CONECT      O6     1 C14
CONECT      O5     2 C15  C12
CONECT      C12    4 C11  C13  O5   C42
CONECT      C42    4 C12 H421 H422 H423
CONECT      O4     2 C11  HO4
CONECT      C10    4 C11  C9   O3   H10
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C7   C9   H81  H82
CONECT      O3     2 C7   C10
CONECT      O2     2 C7   C3
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 O2   C4   C2   H3
CONECT      C2     4 C3   C41  C1   H2
CONECT      C41    4 C2  H411 H412 H413
CONECT      C1     3 O1   C2   O10
CONECT      C16    4 C15  C17  O7   H16
CONECT      C43    4 C18 H431 H432 H433
CONECT      C19    4 C18  C20 H191 H192
CONECT      O8     2 C18  C21
CONECT      C21    4 O8   O7   C20  C22
CONECT      O7     2 C16  C21
CONECT      C20    4 C19  C21 H201 H202
CONECT      C22    4 C21  O9   C23  H22
CONECT      O9     2 C22  C25
CONECT      C25    4 O9   C44  C24  C26
CONECT      C44    4 C25 H441 H442 H443
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C22  C24 H231 H232
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C45  C28  H27
CONECT      C45    4 C27 H451 H452 H453
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C46  C30
CONECT      C46    4 C29 H461 H462 H463
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    4 C31  O11  C33  H32
CONECT      O11    2 C32  C35
CONECT      C35    4 O11  C34  C36  H35
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C32  C34  O10  H33
CONECT      O10    2 C1   C33
CONECT      C36    4 O12  C35  O14  C37
CONECT      O14    2 C36  C40
CONECT      C40    4 O14  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    3 C39  C47  C37
CONECT      C47    4 C38 H471 H472 H473
CONECT      C37    3 C36  C38  O13
CONECT      O13    2 C37 HO13
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      HO4    1 O4
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H16    1 C16
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H28    1 C28
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     HO13    1 O13
END   
HET    PXT            129
HETNAM     PXT PECTENOTOXIN-2
FORMUL      PXT    C47 H68 O14

RESIDUE   PXU     18
CONECT      N      3 CA   CD   H1
CONECT      CA     4 N    OA   CB   C
CONECT      OA     2 CA   H3
CONECT      CB     4 CA   CG   H4   H5
CONECT      CG     4 CB   CD   H6   H7
CONECT      CD     4 N    CG   H8   H9
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H3     1 OA
CONECT      H4     1 CB
CONECT      H5     1 CB
CONECT      H6     1 CG
CONECT      H7     1 CG
CONECT      H8     1 CD
CONECT      H9     1 CD
CONECT      OXT    2 C    H2
CONECT      H2     1 OXT
END   
HET    PXU             18
HETNAM     PXU 2-hydroxy-L-proline
FORMUL      PXU    C5 H9 N1 O3

RESIDUE   PXX     29
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAM    3 CAA  OAB  NAL
CONECT      OAB    1 CAM
CONECT      NAL    3 CAM  CAN HNAL
CONECT      CAN    3 NAL  CAP  CAI
CONECT      CAP    3 CAN  CAH  CAR
CONECT      CAH    3 CAP  CAD  HAH
CONECT      CAD    3 CAH  CAF  HAD
CONECT      CAF    3 CAD  NAK  HAF
CONECT      NAK    2 CAF  CAR
CONECT      CAR    3 CAP  NAK  CAQ
CONECT      CAQ    3 CAR  NAJ  CAO
CONECT      NAJ    2 CAQ  CAE
CONECT      CAE    3 NAJ  CAC  HAE
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAG    3 CAC  CAO  HAG
CONECT      CAO    3 CAQ  CAG  CAI
CONECT      CAI    3 CAN  CAO  HAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAL    1 NAL
CONECT      HAH    1 CAH
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
END   
HET    PXX             29
HETNAM     PXX N-1,10-phenanthrolin-5-ylacetamide
FORMUL      PXX    C14 H11 N3 O1

RESIDUE   PXY     18
CONECT      C1     3 C2   C6   C1'
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C4'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C1  H1'1 H1'2 H1'3
CONECT      C4'    4 C4  H4'1 H4'2 H4'3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H4'3    1 C4'
END   
HET    PXY             18
HETNAM     PXY PARA-XYLENE
FORMUL      PXY    C8 H10

RESIDUE   PXZ     34
CONECT      C1     3 C    C2   C11
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C12  C15
CONECT      O5     2 C12  C13
CONECT      C6     3 C7   C13  C16
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C'   C14
CONECT      C'     3 C9   O'   H'
CONECT      O'     1 C'
CONECT      N10    2 C11  C14
CONECT      C11    3 C1   N10  C12
CONECT      C12    3 C4   O5   C11
CONECT      C13    3 O5   C6   C14
CONECT      C14    3 C9   N10  C13
CONECT      C15    4 C4  H151 H152 H153
CONECT      C16    4 C6  H161 H162 H163
CONECT      H      1 C
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H'     1 C'
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    PXZ             34
HETSYN     PXZ PHENOXAZINE
HETNAM     PXZ 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZ
HETNAM   2 PXZ IN-3-ONE
FORMUL      PXZ    C16 H12 N2 O4

RESIDUE   PY0     15
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C2     4 C3   O3   C1   H2
CONECT      O3     2 C2   H3
CONECT      C1     4 C2   O1   O2   N
CONECT      O1     2 C1   H1
CONECT      O2     1 C1
CONECT      N      3 C1   HN1  HN2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H1     1 O1
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    PY0             15
HETNAM     PY0 (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate
FORMUL      PY0    C3 H8 N1 O3 1-

RESIDUE   PY1     33
CONECT      C1     3 C2   C5   C8
CONECT      C2     3 C1   N3   C10
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   HN4
CONECT      C5     3 C1   N4   H5
CONECT      C8     3 C1   C21  C25
CONECT      C10    3 C2   N12  C16
CONECT      N12    2 C10  C13
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C21    3 C8   C22  C28
CONECT      C22    3 C21  N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C8   C24  H25
CONECT      C28    3 C21  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C22  C30  H31
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    PY1             33
HETNAM     PY1 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
FORMUL      PY1    C17 H12 N4

RESIDUE   PY2     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C      4 C3   S    H1   H2A
CONECT      S      2 C    HS
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HS     1 S
END   
HET    PY2             15
HETNAM     PY2 3-(MERCAPTOMETHYLENE)PYRIDINE
FORMUL      PY2    C6 H7 N1 S1

RESIDUE   PY3     88
CONECT      C3     3 C4   C2   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   H5
CONECT      C1     3 C2   N6   H1
CONECT      C2     3 C3   C1   H2
CONECT      N6     2 C5   C1
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   C9   O10
CONECT      C9     3 C8   C11  C15
CONECT      O10    1 C8
CONECT      C11    3 C9   C12  C19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 C14  N17  N18
CONECT      N17    2 C16  H17
CONECT      N18    3 C16 H181 H182
CONECT      C19    4 C11  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    3 N20  C22  O24
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 C22  C25  C29
CONECT      O24    1 C21
CONECT      C25    3 N23  C26  O48
CONECT      C26    3 C25  N27  N31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 N23  C28  C30
CONECT      C30    3 C29  C35  C39
CONECT      N31    3 C26  C32  H31
CONECT      C32    4 N31  C33  C34  H32
CONECT      C33    4 C32 H331 H332 H333
CONECT      C34    4 C32 H341 H342 H343
CONECT      C35    3 C30  C36  H35
CONECT      C36    3 C35  C37  N40
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C41
CONECT      C39    3 C30  C38  H39
CONECT      N40    3 C36 H401 H402
CONECT      C41    3 C38  N42  O46
CONECT      N42    3 C41  C43  H42
CONECT      C43    4 N42  C44  C47  H43
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44 H451 H452 H453
CONECT      O46    1 C41
CONECT      C47    4 C43 H471 H472 H473
CONECT      O48    1 C25
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN7    1 N7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 N17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H28    1 C28
CONECT      H31    1 N31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT     H401    1 N40
CONECT     H402    1 N40
CONECT      H42    1 N42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    PY3             88
HETNAM     PY3 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-MET
HETNAM   2 PY3 HYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-O
HETNAM   3 PY3 XOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLB
HETNAM   4 PY3 ENZAMIDE
FORMUL      PY3    C34 H40 N10 O4

RESIDUE   PY4     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    PY4             41
HETSYN     PY4 VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
HETNAM     PY4 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
FORMUL      PY4    C12 H19 N2 O7 P1

RESIDUE   PY5     44
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PY5             44
HETSYN     PY5 VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
HETNAM     PY5 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID
FORMUL      PY5    C13 H21 N2 O7 P1

RESIDUE   PY6     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      OXT    2 C    HXT
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    PY6             47
HETSYN     PY6 VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
HETNAM     PY6 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID
FORMUL      PY6    C14 H23 N2 O7 P1

RESIDUE   PY7     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO8    1 O8
END   
HET    PY7             15
HETSYN     PY7 4-PYRIDYLCARBINOL
HETNAM     PY7 PYRIDIN-4-YLMETHANOL
FORMUL      PY7    C6 H7 N1 O1

RESIDUE   PY8     36
CONECT      BR1    1 C1
CONECT      C1     3 BR1  C2   C6
CONECT      C2     3 C1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N21
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C8   H7
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   N13 H101 H102
CONECT      N13    3 C10  S14  H13
CONECT      S14    4 N13  O14  O15  C15
CONECT      O14    1 S14
CONECT      O15    1 S14
CONECT      C15    3 S14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  N21
CONECT      N21    3 C4   C19  H21
CONECT      H2     1 C2
CONECT      H21    1 N21
CONECT      H7     1 N7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 N13
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    PY8             36
HETSYN     PY8 1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)
HETSYN   2 PY8 -BENZENACYLCLANONAPHANE-4,4-DIOXIDE
HETNAM     PY8 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3
HETNAM   2 PY8 ,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXID
HETNAM   3 PY8 E
FORMUL      PY8    C13 H14 Br1 N5 O2 S1

RESIDUE   PY9     41
CONECT      N1     3 C7   C8   C11
CONECT      C4     3 C5   C3   O2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   O1
CONECT      C7     3 N1   C1   O3
CONECT      C8     4 N1   C12  C9   H8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C12  C18
CONECT      C14    3 C13  C15  H14
CONECT      C2     3 C3   C1   H2
CONECT      C16    3 C15  C17  H16
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   C7   C2
CONECT      C12    3 C8   C13  C17
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C11    4 N1   C10  H11 H11A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      O3     1 C7
CONECT      O2     2 C4   HO2
CONECT      O1     2 C6   HO1
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HO2    1 O2
CONECT      HO1    1 O1
END   
HET    PY9             41
HETNAM     PY9 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}ben
HETNAM   2 PY9 zene-1,3-diol
FORMUL      PY9    C18 H19 N1 O3

RESIDUE   PYA     33
CONECT      C1     3 C2   C1A  H1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C4A
CONECT      C4A    3 N4   C4B  C1A
CONECT      C4B    3 C4A  N5   C8A
CONECT      N5     2 C4B  C6
CONECT      C6     3 N5   C7   CB
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 C1   C4A  C10
CONECT      CB     4 C6   CA   HB3  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    PYA             33
HETNAM     PYA 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
FORMUL      PYA    C15 H13 N3 O2

RESIDUE   PYB     18
CONECT      N      3 CA   H    HN2
CONECT      CA     3 N    CB1  CB
CONECT      CB1    3 CA   CG1  HB1
CONECT      CB     3 CA   NG2  HB
CONECT      CG1    3 CB1  NG2  C
CONECT      NG2    3 CB   CG1  CD
CONECT      CD     4 NG2  HD1  HD2  HD3
CONECT      C      3 CG1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB1
CONECT      HB     1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    PYB             18
HETNAM     PYB 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID
FORMUL      PYB    C6 H8 N2 O2

RESIDUE   PYC     12
CONECT      O7     1 C1
CONECT      O8     1 C1
CONECT      C1     3 O7   O8   C2
CONECT      C2     3 C1   C3   N6
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N6   H61
CONECT      N6     3 C2   C5   HN6
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C5
CONECT      HN6    1 N6
END   
HET    PYC             12
HETNAM     PYC PYRROLE-2-CARBOXYLATE
FORMUL      PYC    C5 H4 N1 O2 1-

RESIDUE   PYD     18
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5' HC6'
CONECT      C7'    4 C5' HC71 HC72 HC73
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HC6'    1 C6'
CONECT     HC71    1 C7'
CONECT     HC72    1 C7'
CONECT     HC73    1 C7'
END   
HET    PYD             18
HETNAM     PYD 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
FORMUL      PYD    C6 H9 N3

RESIDUE   PYE     16
CONECT      C1     4 C2   O5   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    PYE             16
HETNAM     PYE TETRAHYDROPYRAN
FORMUL      PYE    C5 H10 O1

RESIDUE   PYF     15
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C3   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    PYF             15
HETSYN     PYF PYRIDIN-3-YLMETHANOL
HETNAM     PYF 3-PYRIDINYLCARBINOL
FORMUL      PYF    C6 H7 N1 O1

RESIDUE   PYG     15
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    PYG             15
HETSYN     PYG PYROGALLOL
HETNAM     PYG BENZENE-1,2,3-TRIOL
FORMUL      PYG    C6 H6 O3

RESIDUE   PYH     39
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    4 CAA  CAJ  CAR  HAP
CONECT      CAJ    4 CAP  CAF HAJ1 HAJ2
CONECT      CAF    3 CAJ  NAL  HAF
CONECT      NAL    2 CAF  CAR
CONECT      CAR    4 CAP  NAL  CAO  HAR
CONECT      CAO    3 CAR  OAD  NZ
CONECT      OAD    1 CAO
CONECT      NZ     3 CAO  CE   HZ
CONECT      CE     4 NZ   CD   HE1  HE2
CONECT      CD     4 CE   CG   HD1  HD2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   H    HN2
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ     1 NZ
CONECT      HAR    1 CAR
CONECT      HAF    1 CAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAP    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    PYH             39
HETSYN     PYH PYRROLYSINE
HETNAM     PYH N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARB
HETNAM   2 PYH ONYL}-L-LYSINE
FORMUL      PYH    C12 H21 N3 O3

RESIDUE   PYI     48
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C5A    3 C6A  C7A  C4A
CONECT      C7A    4 C5A  N3  H7A1 H7A2
CONECT      N3     3 C7A  C2   C4
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   CM6  C4
CONECT      CM6    4 C5   CM7 HM61 HM62
CONECT      CM7    4 CM6  OM7 HM71 HM72
CONECT      OM7    2 CM7  PA
CONECT      PA     4 OM7  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5A  N4A  N3A
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      N3A    2 C2A  C4A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    PYI             48
HETSYN     PYI PYRITHIAMIN PYROPHOSPHATE
HETNAM     PYI 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDRO
HETNAM   2 PYI XY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIU
HETNAM   3 PYI M
FORMUL      PYI    C14 H21 N4 O7 P2 1+

RESIDUE   PYL     18
CONECT      CB     4 CX   CG  HCB1 HCB2
CONECT      CX     4 CB  HCX1 HCX2 HCX3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HCD1
CONECT      CD2    3 CG   CE2 HCD2
CONECT      CE1    3 CD1  CZ  HCE1
CONECT      CE2    3 CD2  CZ  HCE2
CONECT      CZ     3 CE1  CE2 HCZ1
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCX3    1 CX
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD2
CONECT     HCE1    1 CE1
CONECT     HCE2    1 CE2
CONECT     HCZ1    1 CZ
END   
HET    PYL             18
HETNAM     PYL PHENYLETHANE
FORMUL      PYL    C8 H10

RESIDUE   PYM     11
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1  HN12 HN11
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   H33  H32  H31
CONECT     HN12    1 N1
CONECT     HN11    1 N1
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    PYM             11
HETNAM     PYM PYRUVAMIDE
FORMUL      PYM    C3 H5 N1 O2

RESIDUE   PYN     67
CONECT      C      3 C1   C2   C9
CONECT      C1     3 C    C12  N
CONECT      C2     3 C    C3   H21
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   N
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   N13
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C9     3 C    C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C1   C11 H121
CONECT      N      2 C1   C4
CONECT      N13    3 C6   C14  HN1
CONECT      C14    3 N13  C15  O14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N22 H161 H162
CONECT      O14    1 C14
CONECT      N1     3 C11  C17 HN11
CONECT      C17    3 N1   C18  O1
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N27 H191 H192
CONECT      O1     1 C17
CONECT      C21    4 N22  C24 H211 H212
CONECT      N22    3 C16  C21  C23
CONECT      C23    4 N22  C25 H231 H232
CONECT      C24    4 C21  C25 H241 H242
CONECT      C25    4 C23  C24 H251 H252
CONECT      C26    4 N27  C29 H261 H262
CONECT      N27    3 C19  C26  C28
CONECT      C28    4 N27  C30 H281 H282
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C28  C29 H301 H302
CONECT      H21    1 C2
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT      HN1    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN11    1 N1
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    PYN             67
HETNAM     PYN 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMIN
HETNAM   2 PYN O)-ACRIDIN-3-YL]-PROPIONAMIDE
FORMUL      PYN    C27 H33 N5 O2

RESIDUE   PYO     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5''  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      C5     3 C6   C4   HC5
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   HC4
xxCONECT     HOP3    1 OP3
xxCONECT     HOP1    1 OP1
CONECT     H5''    1 C5'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    PYO             33
HETNAM     PYO 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
FORMUL      PYO    C9 H13 N2 O8 P1

RESIDUE   PYP     47
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C10  C2'  H1'
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C12  H2
CONECT      C3     3 C4   C12  H3
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C6   C13  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C14  H7
CONECT      C8     3 C9   C14  H8
CONECT      C9     3 C8   C11  H9
CONECT      C10    3 C1'  C1   C11
CONECT      C11    3 C9   C10  C15
CONECT      C12    3 C2   C3   C15
CONECT      C13    3 C4   C5   C16
CONECT      C14    3 C7   C8   C16
CONECT      C15    3 C11  C12  C16
CONECT      C16    3 C13  C14  C15
CONECT      C2'    4 C1'  C3' H2'2 H2'1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    PYP             47
HETNAM     PYP 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
FORMUL      PYP    C21 H19 O6 P1

RESIDUE   PYQ     24
CONECT      C1     3 C2   C14  H11
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   C5   N8
CONECT      C5     3 C3   C6   C13
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C3   C7   C9
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C2   C11 H121 H122
CONECT      C13    3 C5   C14 H131
CONECT      C14    3 C1   C13 H141
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    PYQ             24
HETSYN     PYQ 1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
HETNAM     PYQ PYROQUILON
FORMUL      PYQ    C11 H11 N1 O1

RESIDUE   PYR     10
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     3 C1   O3   C3
CONECT      O3     1 C2
CONECT      C3     4 C2   H31  H32  H33
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    PYR             10
HETNAM     PYR PYRUVIC ACID
FORMUL      PYR    C3 H4 O3

RESIDUE   PYS     12
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   S2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S2     2 C2   HS2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS2    1 S2
END   
HET    PYS             12
HETNAM     PYS 2-PYRIDINETHIOL
FORMUL      PYS    C5 H5 N1 S1

RESIDUE   PYT     12
CONECT      N      3 CA   HN1  HN2
CONECT      CA     3 N    CB   C
CONECT      CB     3 CA   HC1  HC2
CONECT      C      3 CA   NT   O
CONECT      NT     3 C    HT1  HT2
CONECT      O      1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC1    1 CB
CONECT      HC2    1 CB
CONECT      HT1    1 NT
CONECT      HT2    1 NT
END   
HET    PYT             12
HETNAM     PYT 2-AMINOPROP-2-ENAMIDE
FORMUL      PYT    C3 H6 N2 O1

RESIDUE   PYU     25
CONECT      N1     3 C7   C8   C2
CONECT      C4     3 C6   C1   O3
CONECT      C5     3 C9   C3   H5
CONECT      C6     3 C4   C9   H6
CONECT      C7     3 N1   C10  H7
CONECT      C8     3 N1   C11  H8
CONECT      C10    3 C7   C11  H10
CONECT      C11    3 C8   C10  H11
CONECT      C1     3 C4   C3   C2
CONECT      C9     3 C5   C6   O4
CONECT      C3     3 C5   C1   O2
CONECT      C2     3 N1   C1   O1
CONECT      O1     1 C2
CONECT      O4     2 C9   HO4
CONECT      O2     2 C3   HO2
CONECT      O3     2 C4   HO3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HO4    1 O4
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    PYU             25
HETNAM     PYU 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
FORMUL      PYU    C11 H9 N1 O4

RESIDUE   PYV     35
CONECT      S      4 N1   O1   O2   C4
CONECT      BR     1 C1
CONECT      C1     3 BR   C2   C6
CONECT      N1     3 S    C11  HN1
CONECT      O1     1 S
CONECT      C2     3 C1   C3   C10
CONECT      N2     2 C12  C13
CONECT      O2     1 S
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    3 N2   C11  C16
CONECT      C13    3 N2   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    PYV             35
HETSYN     PYV Pyrabactin
HETNAM     PYV 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
FORMUL      PYV    C16 H13 Br1 N2 O2 S1

RESIDUE   PYW     71
CONECT      CAO    3 CAK  CBF  HAO
CONECT      CAK    3 CAO  CAM  HAK
CONECT      CAM    3 CAK  NAT  HAM
CONECT      NAT    2 CAM  CAQ
CONECT      CAQ    3 NAT  CBF  HAQ
CONECT      CBF    3 CAO  CAQ  CAS
CONECT      CAS    4 CBF  CBL HAS1 HAS2
CONECT      CBL    4 CAS  NAV  CBK  HBL
CONECT      NAV    3 CBL  C    HAV
CONECT      C      3 NAV  O    CA
CONECT      O      1 C
CONECT      CBK    4 CBL  OAJ  CBJ  HBK
CONECT      OAJ    2 CBK  HAJ
CONECT      CBJ    4 CBK  CAD  CBD  HBJ
CONECT      CAD    4 CBJ HAD1 HAD2 HAD3
CONECT      CBD    3 CBJ  OAH  OAX
CONECT      OAH    1 CBD
CONECT      OAX    2 CBD  CBE
CONECT      CBE    3 OAX  CAZ  CBA
CONECT      CAZ    3 CBE  CAB  CAR
CONECT      CAB    4 CAZ HAB1 HAB2 HAB3
CONECT      CAR    4 CAZ  CAA HAR1 HAR2
CONECT      CAA    4 CAR HAA1 HAA2 HAA3
CONECT      CBA    3 CBE  OAE  OG1
CONECT      OAE    1 CBA
CONECT      OG1    2 CBA  CB
CONECT      CB     4 OG1  CG2  CA   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CA   CBB  H
CONECT      CBB    3 N    OAF  CBH
CONECT      OAF    1 CBB
CONECT      CBH    3 CBB  NAU  CBG
CONECT      NAU    2 CBH  CAN
CONECT      CAN    3 NAU  CAL  HAN
CONECT      CAL    3 CAN  CAP  HAL
CONECT      CAP    3 CAL  CBG  HAP
CONECT      CBG    3 CBH  CAP  OAI
CONECT      OAI    2 CBG  HAI
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBL    1 CBL
CONECT      HAV    1 NAV
CONECT      HBK    1 CBK
CONECT      HA     1 CA
CONECT      HAJ    1 OAJ
CONECT      HBJ    1 CBJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      H      1 N
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAI    1 OAI
END   
HET    PYW             71
HETNAM     PYW Pyridomycin
FORMUL      PYW    C27 H32 N4 O8

RESIDUE   PYX     36
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C1   HE2  HE3
CONECT      C1     3 CE   C2   C6
CONECT      C2     3 C1   N3   HC2
CONECT      C6     3 C1   C5   CM6
CONECT      N3     2 C2   C4
CONECT      C5     3 C6   C4   O5
CONECT      CM6    4 C6   N6  HM61 HM62
CONECT      C4     3 N3   C5   CM4
CONECT      O5     2 C5   HO5
CONECT      N6     3 CM6 HN61 HN62
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HC2    1 C2
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT      HO5    1 O5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    PYX             36
HETNAM     PYX S-[S-THIOPYRIDOXAMINYL]CYSTEINE
FORMUL      PYX    C11 H17 N3 O3 S2

RESIDUE   PYY     34
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C1   C2'  H1'
CONECT      C1     3 C1'  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      O3P    2 P   HOP3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
xxCONECT     HOP3    1 O3P
END   
HET    PYY             34
HETNAM     PYY D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
FORMUL      PYY    C11 H15 O7 P1

RESIDUE   PYZ      9
CONECT      N1     3 N2   C5   HN1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C3   I4   C5
CONECT      I4     1 C4
CONECT      C5     3 N1   C4   H5
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    PYZ              9
HETNAM     PYZ 4-IODOPYRAZOLE
FORMUL      PYZ    C3 H3 I1 N2

RESIDUE   PZ1     84
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2  H4C1 H4C2
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  H2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C24  C14
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      C34    4 C19  O3  H341 H342
CONECT      C9     3 C10  C14  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    4 C11  C13  N1  H112
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 O6   C9   C13
CONECT      C15    3 C11  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N1   H17
CONECT      N1     3 C12  C17  C18
CONECT      C18    4 N1   C19 H181 H182
CONECT      C19    4 C34  C18 H191 H192
CONECT      O3     2 C34  H3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H3     1 O3
END   
HET    PZ1             84
HETNAM     PZ1 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]
HETNAM   2 PZ1 OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENY
HETNAM   3 PZ1 L)PIPERAZIN-2-ONE
FORMUL      PZ1    C34 H41 N3 O6

RESIDUE   PZ2     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   N5
CONECT      N5     2 N4   C6
CONECT      C6     3 C1   N5   N8
CONECT      C7     3 C1   N9   C27
CONECT      N8     3 C6   N9   HN8
CONECT      N9     2 C7   N8
CONECT      C10    3 C11  C15  O25
CONECT      C11    3 C10  C12 BR26
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C17  C21  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O25
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C16  H22 H22A H22B
CONECT      C23    2 C18  N24
CONECT      N24    1 C23
CONECT      O25    2 C10  C20
CONECT     BR26    1 C11
CONECT      C27    4 C7   C13  H27 H27A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    PZ2             41
HETNAM     PZ2 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)ph
HETNAM   2 PZ2 enoxy]-5-methylbenzonitrile
FORMUL      PZ2    C20 H14 Br1 N5 O1

RESIDUE   PZ3     93
CONECT      CAA    4 OBI  HAA HAAA HAAB
CONECT      CAB    4 NCA  HAB HABA HABB
CONECT      OAC    1 CAG
CONECT      OAD    1 CBL
CONECT      OAE    1 SCB
CONECT      OAF    1 SCB
CONECT      CAG    3 OAC  CBO  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAK    3 CAI  CBM  HAK
CONECT      CAL    3 CAJ  CBM  HAL
CONECT      CAM    3 CAP  CBN  HAM
CONECT      CAN    3 CAQ  CBN  HAN
CONECT      CAO    3 CAW  CBO  HAO
CONECT      CAP    3 CAM  CBQ  HAP
CONECT      CAQ    3 CAN  CBQ  HAQ
CONECT      CAR    3 CAU  CBP  HAR
CONECT      CAS    3 CAV  CBP  HAS
CONECT      CAT    3 CAX  CBR  HAT
CONECT      CAU    3 CAR  CBS  HAU
CONECT      CAV    3 CAS  CBS  HAV
CONECT      CAW    3 CAO  CBV  HAW
CONECT      CAX    3 CAT  CBW  HAX
CONECT      CAY    3 NBG  CBU  HAY
CONECT      CAZ    3 NBG  NCA  HAZ
CONECT      CBA    3 CBR  CBT  HBA
CONECT      CBB    4 NBH  CBM  HBB HBBA
CONECT      CBC    4 CBN  CBX  HBC HBCA
CONECT      CBD    4 CBU  NBY  HBD HBDA
CONECT      CBE    4 CBT  NBZ  HBE HBEA
CONECT      CBF    4 CBX  NBY  HBF HBFA
CONECT      NBG    2 CAY  CAZ
CONECT      NBH    3 CBB  CBL HNBH
CONECT      OBI    2 CAA  CBP
CONECT      OBJ    2 CBL  CBQ
CONECT      OBK    2 CBO  CBV
CONECT      CBL    3 OAD  NBH  OBJ
CONECT      CBM    3 CAK  CAL  CBB
CONECT      CBN    3 CAM  CAN  CBC
CONECT      CBO    3 CAG  CAO  OBK
CONECT      CBP    3 CAR  CAS  OBI
CONECT      CBQ    3 CAP  CAQ  OBJ
CONECT      CBR    3 CAT  CBA  CBV
CONECT      CBS    3 CAU  CAV  SCB
CONECT      CBT    3 CBA  CBE  CBW
CONECT      CBU    3 CAY  CBD  NCA
CONECT      CBV    3 CAW  OBK  CBR
CONECT      CBW    3 CAX  CBT  NBY
CONECT      CBX    4 CBC  CBF  NBZ  HBX
CONECT      NBY    3 CBD  CBF  CBW
CONECT      NBZ    3 CBE  CBX  SCB
CONECT      NCA    3 CAB  CAZ  CBU
CONECT      SCB    4 OAE  OAF  CBS  NBZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HNBH    1 NBH
CONECT      HBX    1 CBX
END   
HET    PZ3             93
HETNAM     PZ3 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sul
HETNAM   2 PZ3 fonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-te
HETNAM   3 PZ3 trahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzyl
HETNAM   4 PZ3 carbamate
FORMUL      PZ3    C41 H39 N5 O7 S1

RESIDUE   PZA     14
CONECT      C      3 N1   O    C4
CONECT      N1     3 C    H1   H2
CONECT      O      1 C
CONECT      C1     3 C2   N3   H3
CONECT      C2     3 C1   N2   H5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   H4
CONECT      C4     3 C    C3   N3
CONECT      N3     2 C1   C4
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H5     1 C2
CONECT      H4     1 C3
END   
HET    PZA             14
HETNAM     PZA PYRAZINE-2-CARBOXAMIDE
FORMUL      PZA    C5 H5 N3 O1

RESIDUE   PZB     32
CONECT      CAF    3 CAD  CAQ  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAG  H4
CONECT      CAG    3 CAE  CAQ  H5
CONECT      CAQ    3 CAF  CAG  OAN
CONECT      OAN    2 CAQ  CAR
CONECT      CAR    3 OAN  CAJ  CAT
CONECT      CAJ    3 CAR  NAM  H6
CONECT      NAM    3 CAJ  NAL  H7
CONECT      NAL    2 NAM  CAT
CONECT      CAT    3 CAR  NAL  CAS
CONECT      CAS    3 CAT  CAI  CAP
CONECT      CAI    3 CAS  CAH  H8
CONECT      CAH    3 CAI  CAO  H9
CONECT      CAO    3 CAH  OAA  CAK
CONECT      OAA    2 CAO  H10
CONECT      CAK    3 CAO  CAP  H11
CONECT      CAP    3 CAS  CAK  OAB
CONECT      OAB    2 CAP  H12
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAJ
CONECT      H7     1 NAM
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 OAA
CONECT      H11    1 CAK
CONECT      H12    1 OAB
END   
HET    PZB             32
HETNAM     PZB 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
FORMUL      PZB    C15 H12 N2 O3

RESIDUE   PZD     51
CONECT      C1A    3 C2A  C6A  O3A
CONECT      C2A    3 C1A  C3A  O2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  C7A
CONECT      C5A    3 C4A  C6A  N2A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C7A    3 C4A  N1A  O1A
CONECT      N1A    3 C7A  C8A  C10
CONECT      C8A    4 N1A  C12  C9A  H8A
CONECT      C10    3 N1A  C11  H10
CONECT      C11    3 C10  C12  C20
CONECT      C12    4 C8A  C11  H12 H12A
CONECT      O1A    1 C7A
CONECT      C13    3 C14  C18  C19
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C13  C20  H19
CONECT      C20    3 C11  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      O2A    2 C2A  C23
CONECT      C23    4 O2A  H23 H23A H23B
CONECT      O3A    2 C1A  C24
CONECT      C24    4 O3A  H24 H24A H24B
CONECT      C9A    4 C8A  N2A  H9A H9AA
CONECT      N2A    3 C5A  C9A HN2A
CONECT      H8A    1 C8A
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H3A    1 C3A
CONECT      H6A    1 C6A
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H9A    1 C9A
CONECT     HN2A    1 N2A
CONECT     H9AA    1 C9A
END   
HET    PZD             51
HETNAM     PZD (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetr
HETNAM   2 PZD ahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
FORMUL      PZD    C24 H22 N2 O3

RESIDUE   PZE     16
CONECT      N7     3 C8   C12  HN7
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 N7   C11  H12 H12A
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    PZE             16
HETNAM     PZE piperazine
FORMUL      PZE    C4 H10 N2

RESIDUE   PZF     47
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   O18
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C21  C17  C14  H13
CONECT      C21    3 C13  C26  C22
CONECT      C8     3 N7   N9   H8
CONECT      C16    4 C17  N15 H161 H162
CONECT      C19    4 O18 H191 H192 H193
CONECT      C26    3 C21  C25  H26
CONECT      F29    1 C24
CONECT      C24    3 F29  C23  C25
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  F27
CONECT      F27    1 C22
CONECT      C25    3 C26  C24  F28
CONECT      F28    1 C25
CONECT      C17    4 C13  C16  N20  H17
CONECT      N20    3 C17 H201 H202
CONECT      N15    3 C16  C14  C12
CONECT      C14    4 C13  N15 H141 H142
CONECT      C12    3 N15  N7   C11
CONECT      N7     2 C8   C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  N9   C1
CONECT      N9     2 C8   C10
CONECT      C1     3 C6   C10  C2
CONECT      C5     3 C4   C6   H5
CONECT      O18    2 C4   C19
CONECT      C2     3 N3   C1   H2
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 C11
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    PZF             47
HETNAM     PZF (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(
HETNAM   2 PZF 2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
FORMUL      PZF    C20 H18 F3 N5 O1

RESIDUE   PZI     20
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  N05  H04 H04A
CONECT      N05    3 C04  C06  C09
CONECT      C06    4 N05  C07  H06 H06A
CONECT      C07    4 C06  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    3 N05  C08  O10
CONECT      O10    1 C09
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H06A    1 C06
CONECT     H07A    1 C07
END   
HET    PZI             20
HETNAM     PZI 2-(2-oxopyrrolidin-1-yl)acetamide
FORMUL      PZI    C6 H10 N2 O2

RESIDUE   PZL     38
CONECT      N19    1 C16
CONECT      C16    2 N19  C13
CONECT      C13    3 C16  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12 CL15  C10
CONECT     CL15    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  O8
CONECT      O8     2 C9   C3
CONECT      C3     3 O8   C4   C2
CONECT      C4     3 C3  BR17  C1
CONECT     BR17    1 C4
CONECT      C2     3 C3   F5   C6
CONECT      F5     1 C2
CONECT      C6     3 C2   C7   C18
CONECT      C7     3 C6   C1   H7
CONECT      C1     3 C4   C7   H1
CONECT      C18    4 C6   C26  H18 H18A
CONECT      C26    3 C18  N27  C25
CONECT      N27    2 C26  N28
CONECT      N28    3 N27  C24 HN28
CONECT      C24    3 N28  N20  C25
CONECT      N20    2 C24  N21
CONECT      C25    3 C26  C24  C23
CONECT      C23    3 C25  C22  H23
CONECT      C22    3 C23  N21  H22
CONECT      N21    2 N20  C22
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN28    1 N28
CONECT      H23    1 C23
CONECT      H22    1 C22
END   
HET    PZL             38
HETNAM     PZL 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-yl
HETNAM   2 PZL methyl)phenoxy]-5-chlorobenzonitrile
FORMUL      PZL    C19 H10 Br1 Cl1 F1 N5 O1

RESIDUE   PZM     21
CONECT      N1     3 CB  HN11 HN12
CONECT      CB     4 N1   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  O1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      O1     2 CZ   CF1
CONECT      CF1    4 O1  HF11 HF12 HF13
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HF13    1 CF1
END   
HET    PZM             21
HETSYN     PZM P-METHOXYBENZYLAMINE
HETNAM     PZM 1-(4-METHOXYPHENYL)METHANAMINE
FORMUL      PZM    C8 H11 N1 O1

RESIDUE   PZN     85
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N1   H61  H62
CONECT      N1     3 C6   C7   C8
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     3 C8   O1   C10
CONECT      O1     1 C9
CONECT      C10    4 C9   N2   C11  H10
CONECT      N2     3 C10  C13  HN2
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      O3     1 C12
CONECT      C13    3 N2   C14  O4
CONECT      C14    4 C13  C15  N3   H14
CONECT      O4     1 C13
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      N3     3 C14  C24  C17
CONECT      C18    3 N4   C17  N5
CONECT      N4     2 C18  C19
CONECT      C19    3 N4   C24  C20
CONECT      C24    3 N3   C19  H24
CONECT      C17    3 N3   C18  O5
CONECT      O5     1 C17
CONECT      C20    4 C19  C23  C21  C22
CONECT      C23    4 C20 H231 H232 H233
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      N5     3 C18  C25  HN5
CONECT      C25    4 N5   C26 H251 H252
CONECT      C26    3 C25  C27  N6
CONECT      C27    3 C26  N7   C28
CONECT      N7     2 C27  O6
CONECT      O6     2 N7   N6
CONECT      N6     2 C26  O6
CONECT      C28    4 C27 H281 H282 H283
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H24    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HN5    1 N5
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    PZN             85
HETNAM     PZN 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMI
HETNAM   2 PZN NO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHY
HETNAM   3 PZN L-AMINO)-4-OXO-PENTANOIC ACID ANION
FORMUL      PZN    C28 H44 N7 O6 1-

RESIDUE   PZO      9
CONECT      C5     3 C4   N1   HC5
CONECT      C4     3 C5   C3   HC4
CONECT      C3     3 C4   N2   HC3
CONECT      N2     3 C3   N1   HN2
CONECT      N1     2 C5   N2
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC3    1 C3
CONECT      HN2    1 N2
END   
HET    PZO              9
HETNAM     PZO PYRAZOLE
FORMUL      PZO    C3 H4 N2

RESIDUE   PZP     27
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      O1P    2 P   HO1P
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      C4A    3 C4   N4A  H4A
CONECT      N4A    2 C4A HN4A
CONECT      O4P    2 P    C5A
CONECT      C5A    4 C5   O4P  H5A H5AA
CONECT      HO3    1 O3
CONECT      H6     1 C6
xxCONECT     HO1P    1 O1P
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
xxCONECT     HO2P    1 O2P
CONECT      H4A    1 C4A
CONECT     HN4A    1 N4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
END   
HET    PZP             27
HETSYN     PZP pyridoximine-5'-phosphate
HETNAM     PZP [5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl
HETNAM   2 PZP  dihydrogen phosphate
FORMUL      PZP    C8 H11 N2 O5 P1

RESIDUE   PZQ     47
CONECT      C1     3 C4   N1   O1
CONECT      C2     4 C3   C13  H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C1   C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C13  H61  H62
CONECT      C7     3 C8   C19  H7
CONECT      C8     3 C7   C12  H8
CONECT      C9     4 C10  C12  H91  H92
CONECT      C10    4 C9   N2  H101 H102
CONECT      C11    3 C12  C17  C18
CONECT      C12    3 C8   C9   C11
CONECT      C13    4 C2   C6  H131 H132
CONECT      C14    3 C15  N2   O2
CONECT      C15    4 C14  N1  H151 H152
CONECT      C16    4 C17  N1  H161 H162
CONECT      C17    4 C11  C16  N2   H17
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      N1     3 C1   C15  C16
CONECT      N2     3 C10  C14  C17
CONECT      O1     1 C1
CONECT      O2     1 C14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    PZQ             47
HETNAM     PZQ PRAZIQUANTEL
FORMUL      PZQ    C19 H24 N2 O2

RESIDUE   PZR     14
CONECT      C1     3 C2   N2   H1
CONECT      N1     3 N2   C6   HN1
CONECT      C2     3 C1   C3   C6
CONECT      N2     2 C1   N1
CONECT      C3     3 C2   N3   H3
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C2   C5
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
END   
HET    PZR             14
HETNAM     PZR 1H-pyrazolo[4,3-c]pyridine
FORMUL      PZR    C6 H5 N3

RESIDUE   PZU     22
CONECT      C1     4 C2   O5   H1   O1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      O1     2 C1   HO1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO1    1 O1
END   
HET    PZU             22
HETNAM     PZU 3,6-dideoxy-alpha-D-ribo-hexopyranose
FORMUL      PZU    C6 H12 O4

RESIDUE   PZX     27
CONECT      C7     4 C16  H1   H2   H3
CONECT      C16    3 C7   C6   N8
CONECT      C6     3 C16  C9   H4
CONECT      N8     3 C16  N12  H5
CONECT      N12    2 N8   C9
CONECT      C9     3 C6   N12  C10
CONECT      C10    3 C9   O14  O13
CONECT      O14    1 C10
CONECT      O13    2 C10  C5
CONECT      C5     4 O13  C11  H6   H7
CONECT      C11    3 C5   C3   C4
CONECT      C3     3 C11  C2   H8
CONECT      C2     3 C3   C1   H9
CONECT      C1     3 C2   N15  H10
CONECT      N15    2 C1   C4
CONECT      C4     3 C11  N15  H11
CONECT      H1     1 C7
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 N8
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C3
CONECT      H9     1 C2
CONECT      H10    1 C1
CONECT      H11    1 C4
END   
HET    PZX             27
HETNAM     PZX pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
FORMUL      PZX    C11 H11 N3 O2

RESIDUE   PZZ     37
CONECT      C2     3 C3   N1   H2
CONECT      C3     3 C2   C8   C10
CONECT      N1     3 C2   C9   HN1
CONECT      C4     3 C5   C8   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C9   C14
CONECT      C8     3 C3   C4   C9
CONECT      C9     3 N1   C7   C8
CONECT      C10    4 C3   N11 H101 H102
CONECT      N11    3 C10  C12  C13
CONECT      C12    4 N11 H121 H122 H123
CONECT      C13    4 N11 H131 H132 H133
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16 HO17
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO17    1 O17
END   
HET    PZZ             37
HETNAM     PZZ 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
FORMUL      PZZ    C14 H20 N2 O1

RESIDUE   Q00     47
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H25
CONECT      C2     4 C1   C10  H3   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      C10    4 C2   N2   H12  H13
CONECT      N2     3 C10  C11  H14
CONECT      C11    4 N2   C    C13  H15
CONECT      C      3 C11  O    OXT
CONECT      O      1 C
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H18
CONECT      C16    3 C14  C18  H19
CONECT      C17    3 C15  C19  H20
CONECT      C18    3 C16  C19  H21
CONECT      C19    3 C17  C18  H22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H25    1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    Q00             47
HETNAM     Q00 N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine
FORMUL      Q00    C19 H24 N2 O2

RESIDUE   Q05     51
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H2
CONECT      C22    3 C23  C21  H3
CONECT      C21    3 C22  C26  C20
CONECT      C26    3 C25  C21  H4
CONECT      C20    4 C21  C19  H5   H6
CONECT      C19    4 C20  N18  H7   H8
CONECT      N18    3 C19  C17  H9
CONECT      C17    4 N18  C15  H11  H12
CONECT      C15    3 C17  C14  C16
CONECT      C14    3 C15  C13  H13
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  O09
CONECT      O09    2 C11  C08
CONECT      C08    4 O09  C06  H17  H18
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H19  H20
CONECT      C03    3 C02  C04  H21
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H22
CONECT      C07    4 C04  H23  H24  H25
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C22
CONECT      H4     1 C26
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C14
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C08
CONECT      H18    1 C08
CONECT      H19    1 N02
CONECT      H20    1 N02
CONECT      H21    1 C03
CONECT      H22    1 C05
CONECT      H23    1 C07
CONECT      H24    1 C07
CONECT      H25    1 C07
END   
HET    Q05             51
HETNAM     Q05 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]m
HETNAM   2 Q05 ethyl}-4-methylpyridin-2-amine
FORMUL      Q05    C22 H24 F1 N3 O1

RESIDUE   Q10     42
CONECT      N14    3 C13  H1   H2
CONECT      C13    4 N14  C12  H4   H5
CONECT      C12    4 C13  C11  H6   H7
CONECT      C11    4 C12  O10  H8   H9
CONECT      O10    2 C11  C25
CONECT      C25    3 O10  C24  C26
CONECT      C24    3 C25  C23  H10
CONECT      C23    3 C24  C22  H11
CONECT      C22    3 C23  C21  H12
CONECT      C26    3 C25  C21  H13
CONECT      C21    3 C22  C26  O09
CONECT      O09    2 C21  C08
CONECT      C08    4 O09  C06  H14  H15
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H16  H17
CONECT      C03    3 C02  C04  H18
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H19
CONECT      C07    4 C04  H20  H21  H22
CONECT      H1     1 N14
CONECT      H2     1 N14
CONECT      H4     1 C13
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C24
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C26
CONECT      H14    1 C08
CONECT      H15    1 C08
CONECT      H16    1 N02
CONECT      H17    1 N02
CONECT      H18    1 C03
CONECT      H19    1 C05
CONECT      H20    1 C07
CONECT      H21    1 C07
CONECT      H22    1 C07
END   
HET    Q10             42
HETNAM     Q10 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2
HETNAM   2 Q10 -amine
FORMUL      Q10    C16 H21 N3 O2

RESIDUE   Q11     34
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    3 C8   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    Q11             34
HETNAM     Q11 7-(2-methoxyphenyl)quinazoline-2,4-diamine
FORMUL      Q11    C15 H14 N4 O1

RESIDUE   Q12     41
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O22
CONECT      C18    3 C17  C19  O20
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C18  C21
CONECT      C21    4 O20  H21 H21A H21B
CONECT      O22    2 C17  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    Q12             41
HETNAM     Q12 7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine
FORMUL      Q12    C17 H18 N4 O2

RESIDUE   Q13     52
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C16
CONECT      C16    4 C26  O15  H8   H9
CONECT      O15    2 C16  C13
CONECT      C13    4 O15  C14  C11  H10
CONECT      C14    4 C13  H11  H12  H13
CONECT      C11    4 C13  N12  C10  H14
CONECT      N12    3 C11  H15  H16
CONECT      C10    4 C11  O09  H18  H19
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H20  H21
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H22  H23
CONECT      C03    3 C02  C04  H24
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H25
CONECT      C07    4 C04  H26  H27  H28
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C11
CONECT      H15    1 N12
CONECT      H16    1 N12
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N02
CONECT      H23    1 N02
CONECT      H24    1 C03
CONECT      H25    1 C05
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C07
END   
HET    Q13             52
HETNAM     Q13 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediy
HETNAM   2 Q13 l)}bis(4-methylpyridin-2-amine)
FORMUL      Q13    C18 H27 N5 O2

RESIDUE   Q14     52
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C28
CONECT      C28    4 C26  O29  H8   H9
CONECT      O29    2 C28  C12
CONECT      C12    4 O29  C13  C11  H10
CONECT      C13    4 C12  N14  H11  H12
CONECT      N14    3 C13  H13  H14
CONECT      C11    4 C12  C10  H16  H17
CONECT      C10    4 C11  O09  H18  H19
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H20  H21
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H22  H23
CONECT      C03    3 C02  C04  H24
CONECT      C05    3 C06  C04  H25
CONECT      C04    3 C03  C05  C07
CONECT      C07    4 C04  H26  H27  H28
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C28
CONECT      H9     1 C28
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 N14
CONECT      H14    1 N14
CONECT      H16    1 C11
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N02
CONECT      H23    1 N02
CONECT      H24    1 C03
CONECT      H25    1 C05
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C07
END   
HET    Q14             52
HETNAM     Q14 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)meth
HETNAM   2 Q14 oxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
FORMUL      Q14    C18 H27 N5 O2

RESIDUE   Q15     49
CONECT      N02    3 C02  H1   H2
CONECT      C02    3 N02  C03  N01
CONECT      C03    3 C02  C04  H3
CONECT      C04    3 C03  C07  C05
CONECT      C07    4 C04  H4   H5   H6
CONECT      N01    2 C02  C06
CONECT      C06    3 N01  C05  C08
CONECT      C05    3 C04  C06  H7
CONECT      C08    4 C06  O09  H8   H9
CONECT      O09    2 C08  C11
CONECT      C11    3 O09  C16  C12
CONECT      C16    3 C11  C15  H10
CONECT      C15    3 C16  C14  O28
CONECT      C14    3 C15  C13  H11
CONECT      C13    3 C14  C12  H12
CONECT      C12    3 C11  C13  H13
CONECT      O28    2 C15  C27
CONECT      C27    4 O28  C24  H14  H15
CONECT      C24    4 C27  C23  C25  H16
CONECT      C23    4 C24  C22  H17  H18
CONECT      C22    4 C23  N21  H19  H20
CONECT      N21    3 C22  C26  H21
CONECT      C26    4 N21  C25  H23  H24
CONECT      C25    4 C24  C26  H25  H26
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C03
CONECT      H4     1 C07
CONECT      H5     1 C07
CONECT      H6     1 C07
CONECT      H7     1 C05
CONECT      H8     1 C08
CONECT      H9     1 C08
CONECT      H10    1 C16
CONECT      H11    1 C14
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C27
CONECT      H15    1 C27
CONECT      H16    1 C24
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 N21
CONECT      H23    1 C26
CONECT      H24    1 C26
CONECT      H25    1 C25
CONECT      H26    1 C25
END   
HET    Q15             49
HETNAM     Q15 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}py
HETNAM   2 Q15 ridin-2-amine
FORMUL      Q15    C19 H25 N3 O2

RESIDUE   Q17     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   HO7
CONECT      C8     3 C5   N9   N13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  N18
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  N13  C14
CONECT      N13    2 C8   C12
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C11  C16  H17
CONECT      N18    3 C10  C19 HN18
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21 HN22 HN2A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
END   
HET    Q17             40
HETNAM     Q17 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
FORMUL      Q17    C17 H18 N4 O1

RESIDUE   Q18     53
CONECT      C1     4 C2   C7   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   C8
CONECT      C5     4 N4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C1   C6   H7   H7A
CONECT      C8     4 N4   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  O15
CONECT      C11    3 C10  C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  O29
CONECT      O15    2 C10  C16
CONECT      C16    3 O15  C17  C18
CONECT      C17    3 C11  C16  O28
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  N22  C27
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 C19  N22  H23
CONECT      C24    3 C20  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT      O28    1 C17
CONECT      O29    2 C14 HO29
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HO29    1 O29
END   
HET    Q18             53
HETNAM     Q18 (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylme
HETNAM   2 Q18 thylidene)-1-benzofuran-3(2H)-one
FORMUL      Q18    C24 H24 N2 O3

RESIDUE   Q19     38
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    4 C9   H13 H13A H13B
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C18  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  H22 H22A H22B
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    Q19             38
HETNAM     Q19 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethano
HETNAM   2 Q19 ne
FORMUL      Q19    C17 H16 N4 O1

RESIDUE   Q1A     53
CONECT      N1     2 C07  O1
CONECT      C10    3 C09  C11  H1
CONECT      C13    3 C12  C14  H2
CONECT      C15    3 C12  C16  C1
CONECT      C17    3 C16  C18  H3
CONECT      C20    3 C19  N03  N04
CONECT      C21    3 C22  N04  H4
CONECT      C22    3 C21  C1   H5
CONECT      C01    4 C02  H6   H7   H8
CONECT      C02    4 C01  C03  C04  C05
CONECT      C03    4 C02  H9   H10  H11
CONECT      C04    4 C02  H12  H13  H14
CONECT      C05    3 C02  C06  O1
CONECT      C06    3 C05  C07  H15
CONECT      C07    3 N1   C06  N01
CONECT      N01    3 C07  C08  H16
CONECT      C08    3 N01  O01  N02
CONECT      O01    1 C08
CONECT      N02    3 C08  C09  H17
CONECT      C09    3 C10  N02  C14
CONECT      C11    3 C10  C12  H18
CONECT      C12    3 C13  C15  C11
CONECT      C14    3 C13  C09  H19
CONECT      C16    3 C15  C17  H20
CONECT      C18    3 C17  C19  H21
CONECT      C19    3 C20  C18  C1
CONECT      N03    3 C20  H22  H23
CONECT      N04    2 C20  C21
CONECT      C1     3 C15  C22  C19
CONECT      O1     2 N1   C05
CONECT      H1     1 C10
CONECT      H2     1 C13
CONECT      H3     1 C17
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C01
CONECT      H7     1 C01
CONECT      H8     1 C01
CONECT      H9     1 C03
CONECT      H10    1 C03
CONECT      H11    1 C03
CONECT      H12    1 C04
CONECT      H13    1 C04
CONECT      H14    1 C04
CONECT      H15    1 C06
CONECT      H16    1 N01
CONECT      H17    1 N02
CONECT      H18    1 C11
CONECT      H19    1 C14
CONECT      H20    1 C16
CONECT      H21    1 C18
CONECT      H22    1 N03
CONECT      H23    1 N03
END   
HET    Q1A             53
HETNAM     Q1A 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1
HETNAM   2 Q1A ,2-oxazol-3-yl)urea
FORMUL      Q1A    C23 H23 N5 O2

RESIDUE   Q20     42
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C14  C18  H19
CONECT      O20    2 C15  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    3 C18  O24  H23
CONECT      O24    1 C23
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
END   
HET    Q20             42
HETNAM     Q20 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzald
HETNAM   2 Q20 ehyde
FORMUL      Q20    C18 H18 N4 O2

RESIDUE   Q21     50
CONECT      O2     1 C13
CONECT      C13    3 O2   C14  N3
CONECT      C14    4 C13  C15  O3   H1
CONECT      C15    4 C14  H2   H3   H4
CONECT      O3     2 C14  C16
CONECT      C16    3 O3   C17  C21
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C19  H6
CONECT      C19    3 C18  C20  H7
CONECT      C21    3 C16  C46  C20
CONECT      C46    3 C21  C45  H8
CONECT      C45    3 C46  C44  H9
CONECT      C44    3 C45  C43  H10
CONECT      C43    3 C44  C20  H11
CONECT      C20    3 C19  C21  C43
CONECT      N3     3 C13  C10  H12
CONECT      C10    3 N3   C11  C9
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C11  C7   H14
CONECT      C7     3 C12  C8   O1
CONECT      C8     3 C7   C9   N1
CONECT      C9     3 C10  C8   H15
CONECT      O1     2 C7   C1
CONECT      C1     3 O1   N1   C2
CONECT      N1     2 C8   C1
CONECT      C2     3 C1   C3   C6
CONECT      C3     3 C2   C4   H16
CONECT      C4     3 C3   N2   H17
CONECT      N2     2 C4   C5
CONECT      C5     3 N2   C6   H18
CONECT      C6     3 C2   C5   H19
CONECT      H1     1 C14
CONECT      H2     1 C15
CONECT      H3     1 C15
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C19
CONECT      H8     1 C46
CONECT      H9     1 C45
CONECT      H10    1 C44
CONECT      H11    1 C43
CONECT      H12    1 N3
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C9
CONECT      H16    1 C3
CONECT      H17    1 C4
CONECT      H18    1 C5
CONECT      H19    1 C6
END   
HET    Q21             50
HETNAM     Q21 (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-ben
HETNAM   2 Q21 zoxazol-5-yl]propanamide
FORMUL      Q21    C25 H19 N3 O3

RESIDUE   Q22     48
CONECT      C7'    3 N8'  C6'  H7'
CONECT      N8'    2 C7'  C8
CONECT      C8     3 N8'  N1'  C4
CONECT      N1'    2 C8   C2'
CONECT      C2'    3 N1'  N2'  N3'
CONECT      N2'    3 C2' HN2' HN2A
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C4
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C4     3 C8   C4'  N5'
CONECT      N5'    2 C4   C6'
CONECT      C6'    3 C7'  N5'  C9'
CONECT      C9'    4 C6'  N'0  H9' H9'A
CONECT      N'0    3 C9'  C'0  C7
CONECT      C'0    4 N'0  C'1  C'5  H'0
CONECT      C'1    3 C'0  C'2  H'1
CONECT      C'2    3 C'1  C'3  H'2
CONECT      C'3    4 C'2  C'4  H'3 H'3A
CONECT      C'4    3 C'3  C'5  H'4
CONECT      C'5    3 C'0  C'4  C'6
CONECT      C'6    3 C'5  C6   H19
CONECT      C6     3 C'6  C'7  H6
CONECT      C'7    3 C6   C'8  C7
CONECT      C'8    3 C'7  C'9  H'8
CONECT      C7     3 N'0  C'7  C9
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C'9  H11
CONECT      C'9    3 C'8  C11  O1
CONECT      O1     2 C'9  HO1
CONECT      H7'    1 C7'
CONECT     HN2'    1 N2'
CONECT     HN2A    1 N2'
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT      H'0    1 C'0
CONECT      H'1    1 C'1
CONECT      H'2    1 C'2
CONECT      H'3    1 C'3
CONECT     H'3A    1 C'3
CONECT      H'4    1 C'4
CONECT      H6     1 C6
CONECT      H'8    1 C'8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HO1    1 O1
CONECT      H19    1 C'6
END   
HET    Q22             48
HETNAM     Q22 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro
HETNAM   2 Q22 -2H-dibenzo[b,f]azepin-8-ol
FORMUL      Q22    C21 H19 N7 O1

RESIDUE   Q23     27
CONECT      C1     4 S1   C4   H1   H1A
CONECT      O1     1 S1
CONECT      S1     4 C1   O1   C2   O2
CONECT      C2     3 S1   C3   H2
CONECT      O2     1 S1
CONECT      S2     4 O3   O4   C5   O5
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 S2   C4
CONECT      C4     4 C1   C3   O3   H4
CONECT      O4     1 S2
CONECT      C5     3 S2   C6   C10
CONECT      O5     1 S2
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H3     1 C3
END   
HET    Q23             27
HETNAM     Q23 (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfon
HETNAM   2 Q23 ate
FORMUL      Q23    C10 H10 O5 S2

RESIDUE   Q24     20
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N3   NA2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  NA4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      NA2    3 C2  HNA2 HNAA
CONECT      NA4    3 C4  HNA4 HNAB
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HNA2    1 NA2
CONECT     HNAA    1 NA2
CONECT     HNA4    1 NA4
CONECT     HNAB    1 NA4
END   
HET    Q24             20
HETNAM     Q24 quinazoline-2,4-diamine
FORMUL      Q24    C8 H8 N4

RESIDUE   Q26     55
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    3 C8   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  O19
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C15  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  N28
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C26  S29 HN28
CONECT      S29    4 N28  O30  O31  C32
CONECT      O30    1 S29
CONECT      O31    1 S29
CONECT      C32    4 S29  H32 H32A H32B
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     HN28    1 N28
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    Q26             55
HETNAM     Q26 N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-
HETNAM   2 Q26 yl]methanesulfonamide
FORMUL      Q26    C23 H23 N5 O3 S1

RESIDUE   Q27     46
CONECT      C1     3 N2   C6   N11
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N12
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C7
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C6   C9   H10
CONECT      N11    3 C1  HN11 HN1A
CONECT      N12    3 C3  HN12 HN1B
CONECT      C13    4 C9   H13 H13A H13B
CONECT      C14    3 C8   C15  C19
CONECT      C15    3 C14  C16  O24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C14  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O24    2 C15  C25
CONECT      C25    4 O24  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN12    1 N12
CONECT     HN1B    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    Q27             46
HETNAM     Q27 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-dia
HETNAM   2 Q27 mine
FORMUL      Q27    C21 H20 N4 O1

RESIDUE   Q2Y     63
CONECT      O36    2 C6   H36
CONECT      C6     3 O36  O35  C7
CONECT      O35    1 C6
CONECT      C7     4 C6   C27  H71  H72
CONECT      C27    4 C7   C18  N5   H27
CONECT      C18    3 C27  O32  C1
CONECT      O32    1 C18
CONECT      N5     3 C27  C10  HN5
CONECT      C10    3 N5   O33  C9
CONECT      O33    1 C10
CONECT      C9     4 C10  C12  H91  H92
CONECT      C12    3 C9   C21  S37
CONECT      C21    3 C12  C23  H21
CONECT      C23    3 C21  C14  H23
CONECT      C14    3 C23  S37  C17
CONECT      S37    2 C12  C14
CONECT      C17    4 C14  N3  H171 H172
CONECT      N3     3 C17  C19  HN3
CONECT      C19    3 N3   O34  C20
CONECT      O34    1 C19
CONECT      C20    3 C19  C22  C26
CONECT      C22    3 C20  C11  H22
CONECT      C11    3 C22  C24  H11
CONECT      C26    3 C20  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C11  C25  N2
CONECT      N2     3 C24  C13  HN2
CONECT      C13    3 N2   C29  N1
CONECT      C29    3 C13  N4   H29
CONECT      N4     2 C29  C31
CONECT      C31    3 N4   C30  C8
CONECT      C30    3 C31  C15  H30
CONECT      C8     3 C31  N1   C16
CONECT      N1     2 C13  C8
CONECT      C16    3 C8   C28  H16
CONECT      C28    3 C16  C15  H28
CONECT      C15    3 C30  C28  H15
CONECT      C1     4 C18 H11A  H12  H13
CONECT      H36    1 O36
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H27    1 C27
CONECT      HN5    1 N5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H22    1 C22
CONECT      H11    1 C11
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      HN2    1 N2
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H16    1 C16
CONECT      H28    1 C28
CONECT      H15    1 C15
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    Q2Y             63
HETNAM     Q2Y 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-
HETNAM   2 Q2Y METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
FORMUL      Q2Y    C27 H25 N5 O5 S1

RESIDUE   Q3C     20
CONECT      O13    1 C11
CONECT      C11    3 O13  O12  C7
CONECT      O12    2 C11  H1
CONECT      C7     3 C11  C3   C9
CONECT      C3     3 C7   C1   H2
CONECT      C9     3 C7   N5   H3
CONECT      N5     2 C9   C2
CONECT      C2     3 N5   C6   C1
CONECT      C6     3 C2   C10  H4
CONECT      C10    3 C6   C8   H5
CONECT      C8     3 C10  C4   H6
CONECT      C4     3 C8   C1   H7
CONECT      C1     3 C3   C2   C4
CONECT      H1     1 O12
CONECT      H2     1 C3
CONECT      H3     1 C9
CONECT      H4     1 C6
CONECT      H5     1 C10
CONECT      H6     1 C8
CONECT      H7     1 C4
END   
HET    Q3C             20
HETNAM     Q3C quinoline-3-carboxylic acid
FORMUL      Q3C    C10 H7 N1 O2

RESIDUE   Q4A     74
CONECT      C2     3 NAN  N1   N3
CONECT      C5     3 C4   CAF  C6
CONECT      C4     3 C5   N3   CAC
CONECT      CAO    4 CAP  NAN  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      NAR    3 CAQ  CAU  CAS
CONECT      CAU    4 NAR  HAU HAUA HAUB
CONECT      CAS    4 NAR  CAT  HAS HASA
CONECT      CAT    4 CAS  NAN  HAT HATA
CONECT      NAN    3 C2   CAO  CAT
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      CAC    3 C4   CAD  HAC
CONECT      CAD    3 CAC  OAL  CAE
CONECT      OAL    2 CAD  CBI
CONECT      CBI    4 OAL  HBI HBIA HBIB
CONECT      CAE    3 CAD  OAK  CAF
CONECT      OAK    2 CAE  CBJ
CONECT      CBJ    4 OAK  HBJ HBJA HBJB
CONECT      CAF    3 C5   CAE  HAF
CONECT      C6     3 C5   N1   NAM
CONECT      NAM    3 C6   CAV HNAM
CONECT      CAV    4 NAM  CBA  CAW  HAV
CONECT      CBA    4 CAV  CAZ  HBA HBAA
CONECT      CAZ    4 CBA  NAY  HAZ HAZA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAY  HAX HAXA
CONECT      NAY    3 CAZ  CAX  CBB
CONECT      CBB    4 NAY  CBC  HBB HBBA
CONECT      CBC    3 CBB  CBD  CBH
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBC  CBG  HBH
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAC    1 CAC
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT     HBIB    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT     HBJB    1 CBJ
CONECT      HAF    1 CAF
CONECT     HNAM    1 NAM
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
END   
HET    Q4A             74
HETNAM     Q4A N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,
HETNAM   2 Q4A 4-diazepan-1-yl)quinazolin-4-amine
FORMUL      Q4A    C28 H38 N6 O2

RESIDUE   Q4I    161
CONECT      CCM    3 CBW  OAE  OAN
CONECT      CBW    4 CCM  OCK  H1   H2
CONECT      OCK    2 CBW  CDH
CONECT      CDH    3 OCK  CBL  CDL
CONECT      CBL    3 CDH  CCY  H3
CONECT      CCY    3 CBL  CCN  NBY
CONECT      CCN    3 CCY  OAF  OAO
CONECT      OAF    1 CCN
CONECT      OAO    2 CCN  H4
CONECT      NBY    2 CCY  CDO
CONECT      CDO    3 NBY  CDL  CDE
CONECT      CDL    3 CDH  CDO  CBH
CONECT      CBH    3 CDL  CAU  H5
CONECT      CAU    3 CBH  CBB  H6
CONECT      CBB    3 CAU  CDE  H7
CONECT      CDE    3 CDO  CBB  NCH
CONECT      NCH    3 CDE  CCR  H8
CONECT      CCR    3 NCH  OAJ  CDA
CONECT      OAJ    1 CCR
CONECT      CDA    3 CCR  CBM  NCB
CONECT      CBM    3 CDA  CDG  H9
CONECT      CDG    3 CBM  OCJ  CDK
CONECT      OCJ    2 CDG  CBT
CONECT      NCB    2 CDA  CDQ
CONECT      CDQ    3 NCB  CDK  CDF
CONECT      CDK    3 CDG  CDQ  CBG
CONECT      CBG    3 CDK  CAT  H10
CONECT      CAT    3 CBG  CBC  H11
CONECT      CBC    3 CAT  CDF  H12
CONECT      CDF    3 CDQ  CBC  NCF
CONECT      NCF    3 CDF  CCQ  H13
CONECT      CCQ    3 NCF  OAI  CCZ
CONECT      OAI    1 CCQ
CONECT      CCZ    3 CCQ  CBK  NBZ
CONECT      CBK    3 CCZ  CCV  H14
CONECT      CCV    3 CBK  OAP  CDJ
CONECT      OAP    2 CCV  H15
CONECT      NBZ    2 CCZ  CDN
CONECT      CDN    3 NBZ  CDJ  CDD
CONECT      CDJ    3 CCV  CDN  CBF
CONECT      CBF    3 CDJ  CAR  H16
CONECT      CAR    3 CBF  CBA  H17
CONECT      CBA    3 CAR  CDD  H18
CONECT      CDD    3 CDN  CBA  NCG
CONECT      NCG    3 CDD  CCS  H19
CONECT      CCS    3 NCG  OAK  CDB
CONECT      OAK    1 CCS
CONECT      CDB    3 CCS  CBN  NCA
CONECT      CBN    3 CDB  CDI  H20
CONECT      CDI    3 CBN  OCL  CDM
CONECT      OCL    2 CDI  CBX
CONECT      CBX    4 OCL  CDR  H21  H22
CONECT      CDR    4 CBX  CAA  CAB  H23
CONECT      CAA    4 CDR  H24  H25  H26
CONECT      CAB    4 CDR  H27  H28  H29
CONECT      NCA    2 CDB  CDP
CONECT      CDP    3 NCA  CDM  CDC
CONECT      CDM    3 CDI  CDP  CBI
CONECT      CBI    3 CDM  CAS  H30
CONECT      CAS    3 CBI  CAZ  H31
CONECT      CAZ    3 CAS  CDC  H32
CONECT      CDC    3 CDP  CAZ  NCE
CONECT      NCE    3 CDC  CCO  H33
CONECT      CCO    3 NCE  OAG  NCC
CONECT      OAG    1 CCO
CONECT      NCC    3 CCO  CBS  H34
CONECT      CBS    4 NCC  CBQ  H35  H36
CONECT      CBQ    4 CBS  CBR  H37  H38
CONECT      CBR    4 CBQ  CBU  H39  H40
CONECT      CBU    4 CBR  OCI  H41  H42
CONECT      OCI    2 CBU  CCU
CONECT      CCU    3 OCI  CBJ  CAW
CONECT      CBJ    3 CCU  CCT  H43
CONECT      CAW    3 CCU  CAQ  H44
CONECT      CAQ    3 CAW  CAV  H45
CONECT      CAV    3 CAQ  CCT  H46
CONECT      CCT    3 CBJ  CAV  CBV
CONECT      CBV    4 CCT  NCD  H47  H48
CONECT      NCD    3 CBV  CCP  H49
CONECT      CCP    3 NCD  OAH  CCW
CONECT      OAH    1 CCP
CONECT      CCW    3 CCP  CAX  CAY
CONECT      CAX    3 CCW  CBD  H50
CONECT      CBD    3 CAX  CCX  H51
CONECT      CCX    3 CBD  SDS  CBE
CONECT      SDS    4 CCX  OAL  OAM  NAD
CONECT      OAL    1 SDS
CONECT      OAM    1 SDS
CONECT      NAD    3 SDS  H52  H53
CONECT      CBE    3 CCX  CAY  H54
CONECT      CAY    3 CCW  CBE  H55
CONECT      OAE    2 CCM  H56
CONECT      OAN    1 CCM
CONECT      CBT    4 OCJ  CBP  H57  H58
CONECT      CBP    4 CBT  CBO  H59  H60
CONECT      CBO    4 CBP  NAC  H61  H62
CONECT      NAC    3 CBO  H63  H64
CONECT      H1     1 CBW
CONECT      H2     1 CBW
CONECT      H3     1 CBL
CONECT      H4     1 OAO
CONECT      H5     1 CBH
CONECT      H6     1 CAU
CONECT      H7     1 CBB
CONECT      H8     1 NCH
CONECT      H9     1 CBM
CONECT      H10    1 CBG
CONECT      H11    1 CAT
CONECT      H12    1 CBC
CONECT      H13    1 NCF
CONECT      H14    1 CBK
CONECT      H15    1 OAP
CONECT      H16    1 CBF
CONECT      H17    1 CAR
CONECT      H18    1 CBA
CONECT      H19    1 NCG
CONECT      H20    1 CBN
CONECT      H21    1 CBX
CONECT      H22    1 CBX
CONECT      H23    1 CDR
CONECT      H24    1 CAA
CONECT      H25    1 CAA
CONECT      H26    1 CAA
CONECT      H27    1 CAB
CONECT      H28    1 CAB
CONECT      H29    1 CAB
CONECT      H30    1 CBI
CONECT      H31    1 CAS
CONECT      H32    1 CAZ
CONECT      H33    1 NCE
CONECT      H34    1 NCC
CONECT      H35    1 CBS
CONECT      H36    1 CBS
CONECT      H37    1 CBQ
CONECT      H38    1 CBQ
CONECT      H39    1 CBR
CONECT      H40    1 CBR
CONECT      H41    1 CBU
CONECT      H42    1 CBU
CONECT      H43    1 CBJ
CONECT      H44    1 CAW
CONECT      H45    1 CAQ
CONECT      H46    1 CAV
CONECT      H47    1 CBV
CONECT      H48    1 CBV
CONECT      H49    1 NCD
CONECT      H50    1 CAX
CONECT      H51    1 CBD
CONECT      H52    1 NAD
CONECT      H53    1 NAD
CONECT      H54    1 CBE
CONECT      H55    1 CAY
CONECT      H56    1 OAE
CONECT      H57    1 CBT
CONECT      H58    1 CBT
CONECT      H59    1 CBP
CONECT      H60    1 CBP
CONECT      H61    1 CBO
CONECT      H62    1 CBO
CONECT      H63    1 NAC
CONECT      H64    1 NAC
END   
HET    Q4I            161
HETNAM     Q4I 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methyl
HETNAM   2 Q4I propoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}p
HETNAM   3 Q4I henoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}ami
HETNAM   4 Q4I no)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}
HETNAM   5 Q4I amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
FORMUL      Q4I    C68 H64 N12 O16 S1

RESIDUE   Q4Q     43
CONECT      S      4 N1   O1   O2   C4
CONECT      N1     3 S    C11  H1
CONECT      O1     1 S
CONECT      C2     3 C3   C10  H2
CONECT      N2     3 C12  C13  C17
CONECT      O2     1 S
CONECT      C3     3 C2   C4   C7
CONECT      C4     4 S    C3  H41C H42C
CONECT      C6     4 C17 H61C H62C H63C
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C08
CONECT      C10    3 C2   C9   H10
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 N2   C11 H121 H122
CONECT      C08    4 C9  H081 H082 H083
CONECT      C13    4 N2   C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C17    4 N2   C6  H171 H172
CONECT      H1     1 N1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H7     1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H8     1 C8
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    Q4Q             43
HETNAM     Q4Q N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulf
HETNAM   2 Q4Q onamide
FORMUL      Q4Q    C14 H24 N2 O2 S1

RESIDUE   Q50     97
CONECT      O49    1 C48
CONECT      C48    3 O49  N50  C40
CONECT      N50    3 C48 H501 H502
CONECT      C40    4 C48  C41  N39  H40
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    3 C41  C43  C47
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  H47
CONECT      N39    3 C40  C37  H39
CONECT      C37    3 N39  O38  C31
CONECT      O38    1 C37
CONECT      C31    4 C37  C32  N30  H31
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    3 C33  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34 H361 H362
CONECT      N30    3 C31  C28  H30
CONECT      C28    3 N30  O29  C20
CONECT      O29    1 C28
CONECT      C20    4 C28  C21  C19  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C19    4 C20  C17 H191 H192
CONECT      C17    3 C19  O18  C9
CONECT      O18    1 C17
CONECT      C9     4 C17  N8   C10  H9
CONECT      N8     3 C9   C6   HN8
CONECT      C6     3 N8   O7   O5
CONECT      O7     1 C6
CONECT      O5     2 C6   C1
CONECT      C1     4 O5   C4   C3   C2
CONECT      C4     4 C1   H41  H42 H43A
CONECT      C3     4 C1  H31A  H32  H33
CONECT      C2     4 C1   H21  H22 H23A
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT     H501    1 N50
CONECT     H502    1 N50
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H39    1 N39
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT      H30    1 N30
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H9     1 C9
CONECT      HN8    1 N8
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H43A    1 C4
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H23A    1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    Q50             97
HETNAM     Q50 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-E
HETNAM   2 Q50 THYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENT
HETNAM   3 Q50 YL}-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      Q50    C38 H47 N5 O7

RESIDUE   Q6T     18
CONECT      OAA    2 C10  HAA
CONECT      C10    3 OAA  OAB  CAD
CONECT      OAB    1 C10
CONECT      CAD    3 C10  CAK  CAC
CONECT      CAK    3 CAD  CAL  OAG
CONECT      CAL    3 CAK  OAH  CAE
CONECT      OAH    2 CAL  CAF
CONECT      CAF    4 OAH  OAG HAF1 HAF2
CONECT      OAG    2 CAK  CAF
CONECT      CAE    3 CAL  CAJ  HAE
CONECT      CAJ    3 CAE  CAC  HAJ
CONECT      CAC    3 CAD  CAJ  HAC
CONECT      HAA    1 OAA
CONECT      HAJ    1 CAJ
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
END   
HET    Q6T             18
HETNAM     Q6T 1,3-benzodioxole-4-carboxylic acid
FORMUL      Q6T    C8 H6 O4

RESIDUE   Q6W     69
CONECT      C      3 C1   C6   C7
CONECT      N      2 C1   C9
CONECT      O      1 C6
CONECT      C1     3 C    N    C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C    O    C5
CONECT      C7     3 C    C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     3 N    C8   H9
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C5   C12  H13
CONECT      C14    3 C8   C20  C23
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  N18  O19
CONECT      N18    3 C17  C30 HN18
CONECT      O19    1 C17
CONECT      C20    3 C14  N21  H20
CONECT      N21    3 C20  N22  C24
CONECT      N22    2 N21  C23
CONECT      C23    3 C14  N22  H23
CONECT      C24    4 N21  C25  C29  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  N27  H26 H26A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 C24  C28  H29 H29A
CONECT      C30    4 N18  C31  H30 H30A
CONECT      C31    3 C30  N32  C36
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    Q6W             69
HETNAM     Q6W 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz
HETNAM   2 Q6W o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet
HETNAM   3 Q6W hyl)propanamide
FORMUL      Q6W    C31 H30 N6 O2

RESIDUE   Q72    103
CONECT      C2     4 C4   C3   C1   H2
CONECT      C4     4 C2  H41A  H42  H43
CONECT      C3     3 C2   C9   C5
CONECT      C9     3 C3   C8   H9
CONECT      C8     3 C9   C13  C7
CONECT      C13    4 C8   C15  C14  H13
CONECT      C15    4 C13 H151 H152 H153
CONECT      C14    4 C13 H141 H142 H143
CONECT      C7     3 C8   S16  C6
CONECT      S16    4 C7   N19  O18  O17
CONECT      N19    3 S16  C20 HN19
CONECT      C20    4 N19  C23  C21  H20
CONECT      C23    4 C20  C24 H231 H232
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C30  C27
CONECT      C30    3 C28  N32  N31
CONECT      N32    3 C30 H321 H322
CONECT      N31    2 C30 HN31
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C21    3 C20  N33  O22
CONECT      N33    3 C21  C38  C34
CONECT      C38    4 N33  C37 H381 H382
CONECT      C37    4 C38  N36 H371 H372
CONECT      N36    3 C37  C39  C35
CONECT      C39    3 N36  C41  O40
CONECT      C41    4 C39  C46  C42  H41
CONECT      C46    4 C41  C45 H461 H462
CONECT      C45    4 C46  N44 H451 H452
CONECT      N44    3 C45  C47  C43
CONECT      C47    3 N44  N49  N48
CONECT      N49    3 C47 H491 H492
CONECT      N48    2 C47 HN48
CONECT      C43    4 N44  C42 H431 H432
CONECT      C42    4 C41  C43 H421 H422
CONECT      O40    1 C39
CONECT      C35    4 N36  C34 H351 H352
CONECT      C34    4 N33  C35 H341 H342
CONECT      O22    1 C21
CONECT      O18    1 S16
CONECT      O17    1 S16
CONECT      C6     3 C7   C10  C5
CONECT      C10    4 C6   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
CONECT      C5     3 C3   C6   H5
CONECT      C1     4 C2   H11  H12 H13A
CONECT      H2     1 C2
CONECT     H41A    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 C29
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT     HN31    1 N31
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H41    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H491    1 N49
CONECT     H492    1 N49
CONECT     HN48    1 N48
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H5     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    Q72            103
HETNAM     Q72 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROP
HETNAM   2 Q72 YLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIP
HETNAM   3 Q72 ERIDINE-1-CARBOXIMIDAMIDE
FORMUL      Q72    C36 H54 N8 O4 S1

RESIDUE   Q74     36
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C5
CONECT      C3     3 C2   F4   C9
CONECT      F4     1 C3
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   F7   C8
CONECT      F7     1 C6
CONECT      C8     3 C6   C9   S11
CONECT      C9     3 C3   C8   N10
CONECT      N10    2 C9   C12
CONECT      S11    2 C8   C12
CONECT      C12    3 N10  S11  C13
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C26  H16
CONECT      C17    3 C14  N18  H17
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    3 C19  O21  O22
CONECT      O21    2 C20 HO21
CONECT      O22    1 C20
CONECT      C23    3 C15  N18  N24
CONECT      N24    2 C23  C25
CONECT      C25    3 N24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HO21    1 O21
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    Q74             36
HETNAM     Q74 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-p
HETNAM   2 Q74 yrrolo[2,3-b]pyridin-1-yl)acetic acid
FORMUL      Q74    C17 H10 F3 N3 O2 S1

RESIDUE   Q7U     34
CONECT      CL     1 CAK
CONECT      CAK    3 CL   CAJ  CAL
CONECT      CAJ    3 CAK  CAB  HAJ
CONECT      CAB    3 CAJ  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAL  HAD
CONECT      CAL    3 CAK  CAD  NAM
CONECT      NAM    3 CAL  CAN  HAM
CONECT      CAN    3 NAM  OAE  NAO
CONECT      OAE    1 CAN
CONECT      NAO    3 CAN  CAP  HAO
CONECT      CAP    3 NAO  NAQ  NAF
CONECT      NAQ    2 CAP  CAR
CONECT      CAR    3 NAQ  CAS  CAG
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAI  HAT
CONECT      CAI    3 CAT  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAR  CAH  NAF
CONECT      NAF    3 CAP  CAG  CAA
CONECT      CAA    4 NAF HAA1 HAA2 HAA3
CONECT      HAJ    1 CAJ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAM    1 NAM
CONECT      HAO    1 NAO
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    Q7U             34
HETNAM     Q7U 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
FORMUL      Q7U    C15 H13 Cl1 N4 O1

RESIDUE   Q80     53
CONECT     CLBF    1 CAB
CONECT      CAB    3CLBF  CAC  CAA
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAG    4 CAE  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  OAP  CAJ  OAS
CONECT      OAP    2 CAI  CAQ
CONECT      CAJ    4 CAI  NAK  HAJ HAJA
CONECT      NAK    3 CAJ  CAO  CAL
CONECT      CAO    3 NAK  NAN  HAO
CONECT      NAN    2 CAO  CAM
CONECT      CAM    3 NAN  CAL  HAM
CONECT      CAL    3 NAK  CAM  HAL
CONECT      OAS    2 CAI  CAR
CONECT      CAR    4 OAS  CAQ  HAR HARA
CONECT      CAQ    4 OAP  CAR  CAT  HAQ
CONECT      CAT    4 CAQ  SAU  HAT HATA
CONECT      SAU    2 CAT  CAV
CONECT      CAV    3 SAU  CBA  NAW
CONECT      CBA    3 CAV  CAZ  HBA
CONECT      NAW    2 CAV  CAX
CONECT      CAX    3 NAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  CBB
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CBB    4 CAY  FBD  FBE  FBC
CONECT      FBD    1 CBB
CONECT      FBE    1 CBB
CONECT      FBC    1 CBB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    Q80             53
HETNAM     Q80 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol
HETNAM   2 Q80 -1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trif
HETNAM   3 Q80 luoromethyl)pyridine
FORMUL      Q80    C22 H21 Cl1 F3 N3 O2 S1

RESIDUE   Q82     82
CONECT      N11    2 C1   C12
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      N7     3 C1   C6   C7
CONECT      N2     3 C1   C2   C3
CONECT      C1     3 N11  N7   N2
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 O4   C3   C5   H4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 N7   C5   C61  H6
CONECT      C7     4 N7   C70 H71A H72A
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  H72
CONECT      C73    3 C72  C74  C76
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C70  C74  H75
CONECT      C12    2 N11  N13
CONECT      N13    1 C12
CONECT      C76    4 C73  O76 H761 H762
CONECT      C26    4 C23  O26 H261 H262
CONECT      O76    2 C76  H76
CONECT      O26    2 C26  HO6
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT     H72A    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H72    1 C72
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H76    1 O76
CONECT      HO6    1 O26
END   
HET    Q82             82
HETSYN     Q82 Q8261
HETNAM     Q82 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BI
HETNAM   2 Q82 S(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHEN
HETNAM   3 Q82 YLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
FORMUL      Q82    C36 H38 N4 O4

RESIDUE   Q86     29
CONECT      C      3 O    CA   CAH
CONECT      N      3 CA   NAL  CAO
CONECT      O      1 C
CONECT      CA     4 C    N    HA   HAA
CONECT      CAA    3 CAB  CAF HAAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  CAG
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    4 CAE  CAH  HAG HAGA
CONECT      CAH    4 C    CAG  HAH HAHA
CONECT      NAL    2 N    CAM
CONECT      CAM    3 NAL  NAN  HAM
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 N    NAN  HAO
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
END   
HET    Q86             29
HETSYN     Q86 4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
HETNAM     Q86 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
FORMUL      Q86    C12 H13 N3 O1

RESIDUE   Q88     17
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N8   N9
CONECT      N8     3 C8   HN8 HN8A
CONECT      N9     3 C4   C8   HN9
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      HN9    1 N9
END   
HET    Q88             17
HETSYN     Q88 8-aminoadenine
HETNAM     Q88 9H-purine-6,8-diamine
FORMUL      Q88    C5 H6 N6

RESIDUE   Q8A     19
CONECT      NAA    3 CAI HNAA HNAB
CONECT      CAB    3 CAD  CAF  HAB
CONECT      CAC    3 CAE  CAG  HAC
CONECT      CAD    3 CAB  NAH  HAD
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAF    3 CAB  CAJ  HAF
CONECT      CAG    3 CAC  CAJ  HAG
CONECT      NAH    2 CAD  CAK
CONECT      CAI    3 NAA  CAE  CAK
CONECT      CAJ    3 CAF  CAG  CAK
CONECT      CAK    3 NAH  CAI  CAJ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    Q8A             19
HETNAM     Q8A quinolin-8-amine
FORMUL      Q8A    C9 H8 N2

RESIDUE   Q97     51
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAC    2 CAV HOAC
CONECT      OAD    2 CAW HOAD
CONECT      CAE    3 CAK  CAV  HAE
CONECT      CAF    3 CAL  CAV  HAF
CONECT      CAG    3 CAM  CAW  HAG
CONECT      CAH    3 CAN  CAW  HAH
CONECT      CAI    3 CAO  CAX  HAI
CONECT      CAJ    3 CAP  CAX  HAJ
CONECT      CAK    3 CAE  CAY  HAK
CONECT      CAL    3 CAF  CAY  HAL
CONECT      CAM    3 CAG  CAZ  HAM
CONECT      CAN    3 CAH  CAZ  HAN
CONECT      CAO    3 CAI  CBA  HAO
CONECT      CAP    3 CAJ  CBA  HAP
CONECT      CAQ    4 CAA  OAS  HAQ HAQA
CONECT      CAR    4 CAB  CAT  HAR HARA
CONECT      OAS    2 CAQ  CAX
CONECT      CAT    3 CAR  CAU  CAY
CONECT      CAU    3 CAT  CAZ  CBA
CONECT      CAV    3 OAC  CAE  CAF
CONECT      CAW    3 OAD  CAG  CAH
CONECT      CAX    3 CAI  CAJ  OAS
CONECT      CAY    3 CAK  CAL  CAT
CONECT      CAZ    3 CAM  CAN  CAU
CONECT      CBA    3 CAO  CAP  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    Q97             51
HETNAM     Q97 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]dipheno
HETNAM   2 Q97 l
FORMUL      Q97    C24 H24 O3

RESIDUE   Q9C     34
CONECT      N      3 C02  HN   HNA
CONECT      C      3 O    N02  C08
CONECT      O      1 C
CONECT      N01    3 C01  C03 HN01
CONECT      N02    3 C    C04 HN02
CONECT      C01    4 N01  C05  H01 H01A
CONECT      C02    4 N    C05  H02 H02A
CONECT      C03    4 N01  C06  H03 H03A
CONECT      C04    4 N02  C07  H04 H04A
CONECT      C05    4 C01  C02  H05 H05A
CONECT      C06    4 C03  C07  H06 H06A
CONECT      C07    4 C04  C06  H07 H07A
CONECT      C08    4 C    H08 H08A H08B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
END   
HET    Q9C             34
HETSYN     Q9C N8-acetylspermidine
HETNAM     Q9C N-{4-[(3-aminopropyl)amino]butyl}acetamide
FORMUL      Q9C    C9 H21 N3 O1

RESIDUE   Q9G     39
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  N12
CONECT      C03    3 C02  C04  C14
CONECT      C04    3 C03  C05  C08
CONECT      C05    3 C04  C06  C11
CONECT      C06    3 N01  C05  C07
CONECT      C07    3 C06  C16  C21
CONECT      C08    4 C04  C09 H081 H082
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 C05  C10 H111 H112
CONECT      N12    3 C02  N13  H12
CONECT      N13    2 N12  C14
CONECT      C14    3 C03  N13  N15
CONECT      N15    3 C14 H151 H152
CONECT      C16    3 C07  C17  H16
CONECT      C17    3 C16  F18  C19
CONECT      F18    1 C17
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C07  C20  C22
CONECT      C22    4 C21 H221 H222 H223
CONECT      H12    1 N12
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    Q9G             39
HETNAM     Q9G 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZ
HETNAM   2 Q9G OLO[3,4-C]ISOQUINOLIN-1-AMINE
FORMUL      Q9G    C17 H17 F1 N4

RESIDUE   QAB     24
CONECT      C1     3 C2   C5   C7
CONECT      O1     1 C2
CONECT      S1     2 C6   C7
CONECT      C2     3 C1   O1   OXT
CONECT      N3     3 C7   HN3 HN3A
CONECT      C5     3 C1   C6   C10
CONECT      C6     3 S1   C5   C13
CONECT      C7     3 C1   S1   N3
CONECT      C10    4 C5   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C6   C12  H13 H13A
CONECT      OXT    2 C2  HOXT
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HOXT    1 OXT
END   
HET    QAB             24
HETNAM     QAB 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxyli
HETNAM   2 QAB c acid
FORMUL      QAB    C9 H11 N1 O2 S1

RESIDUE   QAP     37
CONECT      C1     4 C2   C3   H1   H1A
CONECT      O1     2 C3   C14
CONECT      C2     3 C1   C4   C5
CONECT      O2     2 C13  HO2
CONECT      C3     4 C1   O1   H3   H3A
CONECT      O3     2 C15  HO3
CONECT      C4     3 C2   C7   H4
CONECT      O4     1 C14
CONECT      C5     3 C2   C8   H5
CONECT      C6     3 C10  C11  C12
CONECT      C7     3 C4   C9   H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C7   C8   H9
CONECT      C10    3 C6   C13  H10
CONECT      C11    3 C6   C16  H11
CONECT      C12    3 C6   C17  H12
CONECT      C13    3 O2   C10  C15
CONECT      C14    3 O1   O4   C17
CONECT      C15    3 O3   C13  C16
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C12  C14  H17
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    QAP             37
HETNAM     QAP 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
FORMUL      QAP    C17 H16 O4

RESIDUE   QAQ     41
CONECT      N1     2 C1   C2
CONECT      N3     2 C1   C3
CONECT      C4     3 C5   C7   N4
CONECT      C5     3 C4   C10  N5
CONECT      C6     3 N4   N5   N6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N6   C18  C14
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C18  C16  O1
CONECT      N8     1 C12
CONECT      C12    2 N8   C11
CONECT      C11    4 C12  N7   H11 H11A
CONECT      N7     3 C11  C1   HN7
CONECT      C1     3 N1   N3   N7
CONECT      C3     3 N3   N2   H3
CONECT      N2     2 C3   C2
CONECT      C2     3 N1   N2   N4
CONECT      N4     3 C4   C6   C2
CONECT      C9     3 C8   C10  H9
CONECT      N5     2 C5   C6
CONECT      N6     3 C6   C13  HN6
CONECT      C18    3 C13  C17  H18
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  H16
CONECT      O1     2 C17  HO1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      HN6    1 N6
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      HO1    1 O1
END   
HET    QAQ             41
HETSYN     QAQ 2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl
HETSYN   2 QAQ )-1,3,5-triazin-2-ylamino)acetonitrile
HETNAM     QAQ [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1
HETNAM   2 QAQ ,3,5-triazin-2-yl)amino]acetonitrile
FORMUL      QAQ    C18 H14 N8 O1

RESIDUE   QAR     36
CONECT      N1     2 C3   C1
CONECT      N3     2 C2   C3
CONECT      C4     3 C5   C7   N4
CONECT      C5     3 C4   C10  N5
CONECT      C6     3 N6   N5   N4
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  N8   H14
CONECT      N8     3 C14  N9   HN8
CONECT      N9     2 N8   C12
CONECT      C12    3 C13  N9   N6
CONECT      N6     3 C6   C12  HN6
CONECT      N5     2 C5   C6
CONECT      C9     3 C8   C10  H9
CONECT      N4     3 C4   C6   C2
CONECT      C2     3 N3   N4   N2
CONECT      N2     2 C2   C1
CONECT      C3     3 N1   N3   C11
CONECT      C11    4 C3   H11 H11A H11B
CONECT      C1     3 N1   N2   N7
CONECT      N7     3 C1   HN7 HN7A
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN6    1 N6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
END   
HET    QAR             36
HETSYN     QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3
HETSYN   2 QAR -yl)-1H-benzo[d]imidazol-2-amine
HETNAM     QAR 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3
HETNAM   2 QAR -yl)-1H-benzimidazol-2-amine
FORMUL      QAR    C14 H13 N9

RESIDUE   QBH     78
CONECT      S1     4 C2   C11  O77  O78
CONECT      C2     4 S1   C5   H2   H2A
CONECT      C5     4 C2   C7   N52  H5
CONECT      C7     4 C5   C9   O50  H7
CONECT      C9     4 C7   C11  C14  H9
CONECT      C11    4 S1   C9   H11 H11A
CONECT      C14    4 C9   C17  H14 H14A
CONECT      C17    3 C14  C18  C24
CONECT      C18    3 C17  C20  H18
CONECT      C20    3 C18  C21  C28
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C17  C22  H24
CONECT      O26    2 C21 HO26
CONECT      C28    4 C20  C31  H28 H28A
CONECT      C31    4 C28  N33  C36  H31
CONECT      N33    3 C31  C34  C40
CONECT      C34    3 N33  O35  O39
CONECT      O35    2 C34  C36
CONECT      C36    4 C31  O35  H36 H36A
CONECT      O39    1 C34
CONECT      C40    4 N33  C43  H40 H40A
CONECT      C43    4 C40  C46  H43 H43A
CONECT      C46    4 C43  H46 H46A H46B
CONECT      O50    2 C7  HO50
CONECT      N52    3 C5   C54 HN52
CONECT      C54    4 N52  C57  H54 H54A
CONECT      C57    3 C54  C58  C65
CONECT      C58    3 C57  C60  H58
CONECT      C60    3 C58  C61  C67
CONECT      C61    3 C60  C63  H61
CONECT      C63    3 C61  C65  H63
CONECT      C65    3 C57  C63  H65
CONECT      C67    4 C60  C69  C73  H67
CONECT      C69    4 C67  H69 H69A H69B
CONECT      C73    4 C67  H73 H73A H73B
CONECT      O77    1 S1
CONECT      O78    1 S1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT     HO50    1 O50
CONECT     HN52    1 N52
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H58    1 C58
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H65    1 C65
CONECT      H67    1 C67
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT     H69B    1 C69
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT     H73B    1 C73
END   
HET    QBH             78
HETNAM     QBH (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-
HETNAM   2 QBH 5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran
HETNAM   3 QBH -3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one
FORMUL      QBH    C29 H40 N2 O6 S1

RESIDUE   QBT     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   C5M  H5M
CONECT      C6     4 N1   C5  H61C H62C
CONECT      C5M    4 C5   H52  H53  H54
CONECT      O3P    2 P    H3P
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 N3
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H54    1 C5M
xxCONECT      H3P    1 O3P
CONECT      H5M    1 C5
END   
HET    QBT             38
HETNAM     QBT [(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DI
HETNAM   2 QBT AZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      QBT    C10 H17 N2 O8 P1

RESIDUE   QC0     58
CONECT      C1     4 N2  H11C H12C H13C
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   N5  H41C H42C
CONECT      N5     3 C4   C6   C8
CONECT      C6     4 N5   C7  H61C H62C
CONECT      C7     4 N2   C6  H71C H72C
CONECT      C8     3 N5   C9   C31
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  C32
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14  H13
CONECT      N14    3 C13  C15  C30
CONECT      C15    3 N14  C16  C28
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  C26
CONECT      N18    3 C17  C19  H18
CONECT      C19    3 N18  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  C22  C25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  H23
CONECT      O24    2 C23  C25
CONECT      C25    3 C21  O24  H25
CONECT      C26    3 C17  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C15  C27  C29
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 N14  C32  O31
CONECT      C32    3 C11  C30  C31
CONECT      C31    3 C8   C32  H31
CONECT      O31    1 C30
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H18    1 N18
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
END   
HET    QC0             58
HETNAM     QC0 N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDE
HETNAM   2 QC0 NE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE
FORMUL      QC0    C25 H25 N5 O3

RESIDUE   QC5     41
CONECT      C1     3 C2   N3   N4
CONECT      C2     3 C1   C3   C15
CONECT      C3     3 C2   N1   H3
CONECT      N1     3 C3   C4   N3
CONECT      C4     4 N1   C5  H41C H42C
CONECT      C5     4 C4   N2  H51C H52C
CONECT      N2     3 C5   C6   C7
CONECT      C6     4 N2  H61C H62C H63C
CONECT      C7     4 N2  H71C H72C H73C
CONECT      N3     2 C1   N1
CONECT      C8     3 C9   C11  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N4   H10
CONECT      N4     3 C1   C10  C11
CONECT      C11    3 C8   N4   H11
CONECT      C12    3 C13  C17  F
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C2   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      F      1 C12
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    QC5             41
HETNAM     QC5 2-(4-(4-fluorophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-1-y
HETNAM   2 QC5 l)-N,N-dimethylethanamine
FORMUL      QC5    C17 H19 F1 N4

RESIDUE   QCH     74
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O38
CONECT      C12    3 C8   C11  O37
CONECT      C13    4 C14  C18 H131 H132
CONECT      C14    4 C13  C20 H141 H142
CONECT      C15    3 C7   N30  O34
CONECT      C16    3 C8   O32  O35
CONECT      C17    3 C27  O33  O36
CONECT      C19    4 C22  C18 H191 H192
CONECT      C20    4 C14  C22 H201 H202
CONECT      C21    4 O37  C23 H211 H212
CONECT      C22    4 C19  C20  C28  H22
CONECT      C24    4 C9   N31 H241 H242
CONECT      C25    4 C10  N31 H251 H252
CONECT      C26    4 N31 H261 H262 H263
CONECT      C27    4 C17  C29 H271 H272
CONECT      C28    4 C22  N30 H281 H282
CONECT      C29    4 C27  C23 H291 H292
CONECT      N30    3 C15  C28  H30
CONECT      N31    3 C24  C25  C26
CONECT      O32    1 C16
CONECT      O33    1 C17
CONECT      O34    1 C15
CONECT      O35    2 C16  H35
CONECT      O36    2 C17  H36
CONECT      O37    2 C12  C21
CONECT      O38    2 C11  C23
CONECT      C18    4 C13  C19 H181 H182
CONECT      C23    4 C21  C29  O38  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H30    1 N30
CONECT      H35    1 O35
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H36    1 O36
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    QCH             74
HETNAM     QCH (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-me
HETNAM   2 QCH thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr
HETNAM   3 QCH o-1,4-benzodioxine-5-carboxylic acid
FORMUL      QCH    C29 H36 N2 O7

RESIDUE   QCT     52
CONECT      O10    2 C23 H101
CONECT      C23    4 O10  C22  C24  H23
CONECT      C22    4 C23  O9   C21  H22
CONECT      O9     2 C22 HO91
CONECT      C24    4 C23  O11  C25  H24
CONECT      O11    2 C24 HO11
CONECT      C25    4 C24  C26  O8   H25
CONECT      C26    4 C25 H262 H263 H261
CONECT      O8     2 C25  C21
CONECT      C21    4 C22  O8   O7   H21
CONECT      O7     2 C21  C3
CONECT      C3     3 O7   C4   C2
CONECT      C4     3 C3   O2   C10
CONECT      O2     1 C4
CONECT      C2     3 C3   C11  O1
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O5   C14
CONECT      O5     2 C13 HO51
CONECT      C14    3 C13  O6   C15
CONECT      O6     2 C14 HO61
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      O1     2 C2   C9
CONECT      C9     3 O1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   O4   C6
CONECT      O4     2 C7   HO4
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  O3
CONECT      C10    3 C4   C9   C5
CONECT      O3     2 C5   HO3
CONECT     H101    1 O10
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     HO91    1 O9
CONECT      H24    1 C24
CONECT     HO11    1 O11
CONECT      H25    1 C25
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H261    1 C26
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT     HO51    1 O5
CONECT     HO61    1 O6
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HO3    1 O3
END   
HET    QCT             52
HETSYN     QCT quercitrin
HETNAM     QCT 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-
HETNAM   2 QCT 3-yl 6-deoxy-alpha-L-mannopyranoside
FORMUL      QCT    C21 H20 O11

RESIDUE   QD0     36
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N03  C19
CONECT      N03    2 C02  O04
CONECT      O04    2 N03  C05
CONECT      C05    3 O04  C06  C19
CONECT      C06    4 C05  C07 H061 H062
CONECT      C07    3 C06  N08  O18
CONECT      N08    3 C07  C09  C17
CONECT      C09    4 N08  C10  C14  H09
CONECT      C10    3 C09  N11  O13
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11 H121 H122 H123
CONECT      O13    1 C10
CONECT      C14    4 C09  C15 H141 H142
CONECT      C15    4 C14  C17  O16  H15
CONECT      C17    4 N08  C15 H171 H172
CONECT      O18    1 C07
CONECT      C19    3 C02  C05  H19
CONECT      O16    2 C15  H16
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H19    1 C19
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      H09    1 C09
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H15    1 C15
CONECT      H16    1 O16
END   
HET    QD0             36
HETNAM     QD0 (2S,4R)-N-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoy
HETNAM   2 QD0 l]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      QD0    C12 H17 N3 O4

RESIDUE   QDK     20
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
END   
HET    QDK             20
HETNAM     QDK L-ribulose
FORMUL      QDK    C5 H10 O5

RESIDUE   QDO     24
CONECT      O3     1 N3
CONECT      N3     3 O3   C2   C4
CONECT      C2     3 N3   C1   C11
CONECT      C1     4 C2   H2   H3   BR2
CONECT      C11    3 C2   C12  N10
CONECT      C12    4 C11  H5   H6   BR1
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      C7     3 C6   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C4   C8   N10
CONECT      N10    3 C11  C9   O10
CONECT      O10    1 N10
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      BR1    1 C12
CONECT      BR2    1 C1
END   
HET    QDO             24
HETSYN     QDO conoidin A
HETNAM     QDO 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
FORMUL      QDO    C10 H8 Br2 N2 O2

RESIDUE   QDR     32
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      NAB    3 CAO HNAB HNAA
CONECT      OAC    1 CAR
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAN  HAE
CONECT      CAF    3 CAD  CAS  HAF
CONECT      CAG    4 SAM  CAP  HAG HAGA
CONECT      NAH    3 NAK  CAQ HNAH
CONECT      NAI    2 CAO  CAQ
CONECT      NAJ    2 CAP  CAT
CONECT      NAK    2 NAH  CAO
CONECT      NAL    3 CAP  CAR HNAL
CONECT      SAM    2 CAG  CAQ
CONECT      CAN    3 CAA  CAE  CAT
CONECT      CAO    3 NAB  NAI  NAK
CONECT      CAP    3 CAG  NAJ  NAL
CONECT      CAQ    3 NAH  NAI  SAM
CONECT      CAR    3 OAC  NAL  CAS
CONECT      CAS    3 CAF  CAR  CAT
CONECT      CAT    3 NAJ  CAN  CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAL    1 NAL
CONECT     HNAH    1 NAH
END   
HET    QDR             32
HETNAM     QDR 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-m
HETNAM   2 QDR ethylquinazolin-4(3H)-one
FORMUL      QDR    C12 H12 N6 O1 S1

RESIDUE   QDS     30
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   C5   C9
CONECT      C11    3 C2   O12  N
CONECT      O12    1 C11
CONECT      N      3 C11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 OG
END   
HET    QDS             30
HETNAM     QDS N-(quinoxalin-2-ylcarbonyl)-D-serine
FORMUL      QDS    C12 H11 N3 O4

RESIDUE   QED     68
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   O7
CONECT      C3     3 C2   C4   O8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C2   HO7
CONECT      O8     2 C3   HO8
CONECT      C9     3 C1   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C21
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C41
CONECT      O19    1 C18
CONECT      C21    4 N14  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  O32  C33
CONECT      N25    3 C26  O30  C41
CONECT      C26    3 N25  C27  O31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C41  H29
CONECT      O30    2 N25 HO30
CONECT      O31    1 C26
CONECT      O32    1 C24
CONECT      C33    3 C24  N34  C38
CONECT      N34    3 C33  C35  O39
CONECT      C35    3 N34  C36  O40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      O39    2 N34 HO39
CONECT      O40    1 C35
CONECT      C41    3 C18  N25  C29
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HO30    1 O30
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HO39    1 O39
END   
HET    QED             68
HETSYN     QED tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one-
HETSYN   2 QED 6-amide
HETNAM     QED N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)i
HETNAM   2 QED mino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydrop
HETNAM   3 QED yridine-2-carboxamide)
FORMUL      QED    C25 H28 N6 O9

RESIDUE   QEG     72
CONECT      O2     1 C11
CONECT      S7     2 C18  C29
CONECT      C11    3 O2   C12  N2
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C27  H13 H13A
CONECT      C14    3 C17  C27  H14
CONECT      C15    3 C16  C28  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C14  C16  H17
CONECT      C18    3 S7   C16  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C29
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C13  C14  C28
CONECT      C28    3 C15  C27  H28
CONECT      C29    3 S7   C20  H29
CONECT      N2     3 C11  C7   HN2
CONECT      C7     4 N2   C6   C8   H7
CONECT      C6     3 C7   O1   N1
CONECT      O1     1 C6
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   O4E  N4
CONECT      O4E    1 C10
CONECT      N4     3 C10  HN4 HN4A
CONECT      N1     3 C6   C2   HN1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     3 C2   O9   N9
CONECT      O9     1 C1
CONECT      C3     4 C2   C4   H3   H30
CONECT      C4     4 C3   C5   H4   H31
CONECT      C5     3 C4   O8E  O8
CONECT      O8E    1 C5
CONECT      O8     2 C5   H32
CONECT      N9     3 C1   HN9 HN9A
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H30    1 C3
CONECT      H4     1 C4
CONECT      H31    1 C4
CONECT      H32    1 O8
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
END   
HET    QEG             72
HETNAM     QEG N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-g
HETNAM   2 QEG lutaminyl-L-alpha-glutamine
FORMUL      QEG    C29 H32 N4 O6 S1

RESIDUE   QEH     90
CONECT      O1     1 C1
CONECT      C1     3 O1   O1A  C2
CONECT      O1A    2 C1   C1A
CONECT      C1A    4 O1A  C2A H1A1 H1A2
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A  H1
CONECT      C3A    4 C2A  O3A H3A1 H3A2
CONECT      O3A    2 C3A  P
CONECT      P      4 O3A  O1B  O2B  O3B
CONECT      O1B    1 P
CONECT      O2B    2 P    C2B
CONECT      O3B    2 P    H3B
CONECT      C2B    4 O2B  C19 H2B1 H2B2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C2B  N1  H191 H192
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      N1     4 C19  C20  C21  C22
CONECT      C22    4 N1  H221 H222 H223
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT      H2A    1 C2A
CONECT      H1     1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT      H3B    1 O3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    QEH             90
HETSYN     QEH L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL
HETNAM     QEH (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-
HETNAM   2 QEH 4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE
FORMUL      QEH    C26 H55 N1 O7 P1 1+

RESIDUE   QEI     35
CONECT      C1     4 C2   C3   N1   H1
CONECT      C2     4 C1   C4   O1   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     4 C2   C5   O2   H4
CONECT      C5     3 C3   C4   H5
CONECT      C6     4 N1   C7   H6   H6A
CONECT      C9     3 C10  C11  C7
CONECT      C10    3 C9   N2   N3
CONECT      C11    3 C9   N4   O3
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      N1     3 C1   C6   HN1
CONECT      C7     3 C6   C9   C8
CONECT      C8     3 C7   N2   H8
CONECT      N2     3 C10  C8   HN2
CONECT      N3     2 C10  C12
CONECT      C12    3 N3   N5   N4
CONECT      N5     3 C12  HN5 HN5A
CONECT      N4     3 C11  C12  HN4
CONECT      O3     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      HN4    1 N4
END   
HET    QEI             35
HETSYN     QEI queuine
HETNAM     QEI 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-y
HETNAM   2 QEI l]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-
HETNAM   3 QEI 4-one
FORMUL      QEI    C12 H15 N5 O3

RESIDUE   QEJ     15
CONECT      C1     2 N2   CA
CONECT      N2     1 C1
CONECT      CA     4 C1   CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N    HD2  HD3
CONECT      N      3 CA   CD   H
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H      1 N
END   
HET    QEJ             15
HETNAM     QEJ (2S)-pyrrolidine-2-carbonitrile
FORMUL      QEJ    C5 H8 N2

RESIDUE   QEL     51
CONECT      C1     3 C6   C01  H1
CONECT      N1     3 C10  C11  C13
CONECT      O1     2 C14  H26
CONECT      C2     3 C16  C18  H2
CONECT      O2     2 C18  HO2
CONECT      C3     3 C18  C19  H3
CONECT      C4     3 C5   C7   C02
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C7   C9   C12  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C01    3 C1   C02  H01
CONECT      C02    3 C4   C01  H02
CONECT      C10    4 N1   C9   H10 H10A
CONECT      C11    4 N1   C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C13    4 N1   C14  C24  H13
CONECT      C14    4 O1   C13  C15  H27
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C2   C15  H16
CONECT      C18    3 C2   O2   C3
CONECT      C19    3 C3   C15  H19
CONECT      C24    4 C13  H24 H24A H24B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 O1
CONECT      H27    1 C14
END   
HET    QEL             51
HETNAM     QEL 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]p
HETNAM   2 QEL henol
FORMUL      QEL    C21 H27 N1 O2

RESIDUE   QEM     54
CONECT      C      3 C16  C21  H
CONECT      N      3 C10  C11  C13
CONECT      O      2 C20  HO
CONECT      C01    3 C02  C06  H01
CONECT      O01    2 C15 HO01
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      C07    4 C02  C08  H07 H07A
CONECT      C08    4 C07  C09  C12  H08
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 N    C09  H10 H10A
CONECT      C11    4 N    C12  H11 H11A
CONECT      C12    4 C08  C11  H12 H12A
CONECT      C13    4 N    C14  H13 H13A
CONECT      C14    4 C13  C15  C17  H14
CONECT      C15    4 O01  C14  C16  H15
CONECT      C16    3 C    C15  C18
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 O    C19  C21
CONECT      C21    3 C    C20  H21
CONECT      H      1 C
CONECT      HO     1 O
CONECT      H01    1 C01
CONECT     HO01    1 O01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    QEM             54
HETNAM     QEM 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methy
HETNAM   2 QEM lpropyl]phenol
FORMUL      QEM    C22 H29 N1 O2

RESIDUE   QFG     40
CONECT      C      3 O    CA3  OXT
CONECT      N      2 CA1  HN
CONECT      O      1 C
CONECT      C1     3 N2   N3   CA1
CONECT      C2     3 O2   N3   CA2
CONECT      N2     2 C1   CA2
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CA1    3 N    C1   CB1
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C    N3   HA3 HA3A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CD3    3 NE1  OE1  CG1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      NE1    3 CD3 HNE1 HNEA
CONECT      OE1    1 CD3
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG1    4 CB1  CD3  HG1 HG1A
CONECT      CG2    3 CB2  CD1  CD2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HZ     1 CZ
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT     HNE1    1 NE1
CONECT     HNEA    1 NE1
CONECT      HE2    1 CE2
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT      HXT    1 OXT
END   
HET    QFG             40
HETSYN     QFG CHROMOPHORE (GLN-PHE-GLY)
HETNAM     QFG {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-
HETNAM   2 QFG 5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
FORMUL      QFG    C16 H16 N4 O4

RESIDUE   QFH     19
CONECT      OA4    2 C3   HA4
CONECT      CA5    4 C3  HA51 HA52 HA53
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT      CA2    4 CA3  OA3  CA1  C3
CONECT      OA3    2 CA2  HA3
CONECT      CA1    3 CA2  OA1  OA2
CONECT      C3     4 OA4  CA5  CA2  H3
CONECT      OA1    2 CA1  HA1
CONECT      OA2    1 CA1
CONECT      HA4    1 OA4
CONECT      H3     1 C3
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA53    1 CA5
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT      HA3    1 OA3
CONECT      HA1    1 OA1
END   
HET    QFH             19
HETNAM     QFH (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
FORMUL      QFH    C5 H10 O4

RESIDUE   QFI     86
CONECT      C      4 C5   C27  C1   H
CONECT      O      2 C3   C27
CONECT      C5     4 C    O4   C3   H5
CONECT      O4     2 C5   C4
CONECT      C4     3 O4   N1   O5
CONECT      N1     3 C4   C6   HN1
CONECT      C6     4 N1   C7   C8   H6
CONECT      C7     4 C6   C15  O6   H7
CONECT      C15    4 C7   N2  H151 H152
CONECT      N2     3 C15  C16  S
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  C24  C25  H17
CONECT      C24    4 C17 H241 H242 H243
CONECT      C25    4 C17 H251 H252 H253
CONECT      S      4 N2   C18  O7   O8
CONECT      C18    3 S    C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O1   C22
CONECT      O1     2 C21  C26
CONECT      C26    4 O1  H261 H262 H263
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O7     1 S
CONECT      O8     1 S
CONECT      O6     2 C7   HO6
CONECT      C8     4 C6   C9   H81  H82
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C9   C12  H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  O40  C13
CONECT      O40    2 C14  C41
CONECT      C41    4 O40  P42 H411 H412
CONECT      P42    4 C41  O45  O44  O43
CONECT      O45    2 P42 HO45
CONECT      O44    2 P42 HO44
CONECT      O43    1 P42
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C9   C13  H11
CONECT      O5     1 C4
CONECT      C3     4 O    C5   H31  H32
CONECT      C27    4 C    O    O9   H27
CONECT      O9     2 C27  C2
CONECT      C2     4 O9   C1   H21 H22A
CONECT      C1     4 C    C2  H11A H12A
CONECT      H      1 C
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
xxCONECT     HO45    1 O45
xxCONECT     HO44    1 O44
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H27    1 C27
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
END   
HET    QFI             86
HETNAM     QFI ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURA
HETNAM   2 QFI N-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METH
HETNAM   3 QFI OXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONI
HETNAM   4 QFI C ACID
FORMUL      QFI    C29 H41 N2 O12 P1 S1

RESIDUE   QG8    106
CONECT      C1     3 O2   C3   N6
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   C20  C21
CONECT      C4     4 C3   C5   O17  H4
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C7   C10  O12  H11
CONECT      O12    2 C11 HO12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  H16
CONECT      O17    2 C4  HO17
CONECT      C18    4 C19  C20  H18 H18A
CONECT      C19    4 C18  N36  H19 H19A
CONECT      C20    4 C3   C18  H20 H20A
CONECT      C21    4 C3   C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C29  C50  C54
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  N36  H35 H35A
CONECT      N36    3 C19  C35  N37
CONECT      N37    3 N36  C38 HN37
CONECT      C38    3 N37  C39  O49
CONECT      C39    4 C38  N40  C45  H39
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N40  O42  O44
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  H43 H43A H43B
CONECT      O44    1 C41
CONECT      C45    4 C39  C46  C47  C48
CONECT      C46    4 C45  H46 H46A H46B
CONECT      C47    4 C45  H47 H47A H47B
CONECT      C48    4 C45  H48 H48A H48B
CONECT      O49    1 C38
CONECT      C50    3 C28  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C28  C53  H54
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN37    1 N37
CONECT      H39    1 C39
CONECT     HN40    1 N40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    QG8            106
HETNAM     QG8 METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S
HETNAM   2 QG8 ,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDR
HETNAM   3 QG8 O-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL
HETNAM   4 QG8 )-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
FORMUL      QG8    C44 H52 N4 O6

RESIDUE   QG9    105
CONECT      C1     3 O2   N6   C3
CONECT      O2     1 C1
CONECT      C4     4 C5   O17  C3   H4
CONECT      C5     4 C4   N6  H51C H52C
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C7   C10  O12  H11
CONECT      O12    2 C11  H12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  H16
CONECT      O17    2 C4   H17
CONECT      C18    4 C19  C20 H181 H182
CONECT      C19    4 C18  N36 H191 H192
CONECT      C21    4 C22  C3  H211 H212
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C22  C24  H23
CONECT      C28    3 C29  C54  C50
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  N36 H351 H352
CONECT      N36    3 C19  C35  N37
CONECT      N37    3 N36  C38  H37
CONECT      C38    3 N37  C39  O49
CONECT      C39    4 C38  N40  C45  H39
CONECT      N40    3 C39  C41  H40
CONECT      C41    3 N40  O42  O44
CONECT      O42    2 C41  C43
CONECT      C43    4 O42 H431 H432 H433
CONECT      O44    1 C41
CONECT      C45    4 C39  C46  C47  C48
CONECT      C46    4 C45 H461 H462 H463
CONECT      C47    4 C45 H471 H472 H473
CONECT      C48    4 C45 H481 H482 H483
CONECT      O49    1 C38
CONECT      C54    3 C28  C53  H54
CONECT      C53    3 C54  N52  H53
CONECT      N52    2 C53  C51
CONECT      C51    3 N52  C50  H51
CONECT      C3     4 C1   C4   C21  C20
CONECT      C50    3 C28  C51  H50
CONECT      C20    4 C18  C3  H201 H202
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H17    1 O17
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H12    1 O12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H50    1 C50
CONECT      H54    1 C54
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 N37
CONECT      H39    1 C39
CONECT      H40    1 N40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H51    1 C51
CONECT      H53    1 C53
END   
HET    QG9            105
HETNAM     QG9 METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,
HETNAM   2 QG9 2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDI
HETNAM   3 QG9 N-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,
HETNAM   4 QG9 3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
FORMUL      QG9    C43 H51 N5 O6

RESIDUE   QGA     58
CONECT      C9     4 C12  C1  H9C1 H9C2
CONECT      C12    4 C9   C15 H121 H122
CONECT      C15    4 C12  C18 H151 H152
CONECT      C18    4 C15  C21 H181 H182
CONECT      C21    4 C18  C24  C1   H21
CONECT      C24    4 C21  C27 H241 H242
CONECT      C27    4 C24  C30 H271 H272
CONECT      C30    3 C27  N33  O34
CONECT      N33    3 C30  C35  C36
CONECT      O34    1 C30
CONECT      C35    4 N33  C60 H351 H352
CONECT      C36    4 N33  C37 H361 H362
CONECT      C37    4 C36  C40  O47  H37
CONECT      C40    4 C37  C41  O49  H40
CONECT      C41    4 C40  C42  O51  H41
CONECT      C42    4 C41  C43  O53  H42
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  H44
CONECT      O47    2 C37  H47
CONECT      O49    2 C40  H49
CONECT      O51    2 C41  H51
CONECT      O53    2 C42  H53
CONECT      C60    4 C35  O63 H601 H602
CONECT      O63    2 C60  H63
CONECT      C1     4 C9   C21 H1C1 H1C2
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H47    1 O47
CONECT      H41    1 C41
CONECT      H49    1 O49
CONECT      H42    1 C42
CONECT      H51    1 O51
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H53    1 O53
CONECT      H44    1 O44
CONECT      H63    1 O63
END   
HET    QGA             58
HETNAM     QGA 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOX
HETNAM   2 QGA Y-D-ALLITOL
FORMUL      QGA    C17 H33 N1 O7

RESIDUE   QGF     65
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      CL1    1 C21
CONECT      C2     4 C1   C3   C30  H2
CONECT      CL2    1 C24
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C6   N26
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C4   S7   H6   H6A
CONECT      S7     4 C6   O8   O9   N10
CONECT      O8     1 S7
CONECT      O9     1 S7
CONECT      N10    3 S7   C11  C15
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  O16  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 N10  C14  H15 H15A
CONECT      O16    2 C13  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 CL1  C20  C23
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 CL2  C18  C23
CONECT      N26    3 C4   O27  C28
CONECT      O27    2 N26 HO27
CONECT      C28    3 N26  O29  H28
CONECT      O29    1 C28
CONECT      C30    3 C2   N31  N36
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C32  F34  C35
CONECT      F34    1 C33
CONECT      C35    3 C33  N36  H35
CONECT      N36    2 C30  C35
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H35    1 C35
END   
HET    QGF             65
HETNAM     QGF N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-y
HETNAM   2 QGF l}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2
HETNAM   3 QGF -yl]-N-hydroxyformamide
FORMUL      QGF    C23 H29 Cl2 F1 N4 O5 S1

RESIDUE   QGG     42
CONECT      N1     3 C2  H1N1 H1N2
CONECT      C2     3 N1   N3   N27
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   C14
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  S15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C4   C9   C13
CONECT      S15    4 C12  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C19  C22
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 N18  C21  C24  H22
CONECT      C24    3 C22  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24  H26
CONECT      N27    3 C2  H271 H272
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H26    1 O26
END   
HET    QGG             42
HETNAM     QGG 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7
HETNAM   2 QGG -YL}SULFONYL)-D-PROLINE
FORMUL      QGG    C15 H16 Cl1 N5 O4 S1

RESIDUE   QHF     69
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      F1     1 C22
CONECT      N1     3 S1   C7   C18
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   C6
CONECT      C2     4 C1   C3   C20  H2
CONECT      N2     2 O3   C13
CONECT      O2     1 S1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C4   O4   C19
CONECT      O3     2 N2   C15
CONECT      C4     4 C3   N3   C5   C6
CONECT      N4     2 C20  C21
CONECT      O4     2 N3   HO4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      N5     2 C20  C23
CONECT      O5     1 C19
CONECT      C6     4 S1   C4   H6   H6A
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  C17  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 N2   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 O3   C12  C16
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C9   C18  H17 H17A
CONECT      C18    4 N1   C17  H18 H18A
CONECT      C19    3 N3   O5   H19
CONECT      C20    3 C2   N4   N5
CONECT      C21    3 N4   C22  H21
CONECT      C22    3 F1   C21  C23
CONECT      C23    3 N5   C22  H23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    QHF             69
HETNAM     QHF N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl
HETNAM   2 QHF ]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-
HETNAM   3 QHF methylpentan-2-yl]-N-hydroxyformamide
FORMUL      QHF    C23 H34 F1 N5 O5 S1

RESIDUE   QI1     44
CONECT      O1     2 N1   H19
CONECT      N1     3 O1   C1   H20
CONECT      C1     3 N1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   N2   H5   H6
CONECT      N2     3 C4   C5   C9
CONECT      C5     4 N2   C6   H7   H8
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   C8   H9
CONECT      C8     3 C7   C12  H10
CONECT      C9     4 N2   C13  H11  H12
CONECT      C10    3 C6   C11  H13
CONECT      C11    3 C10  C12  H14
CONECT      C12    3 C8   C11  CL1
CONECT      CL1    1 C12
CONECT      C13    3 C9   C14  C16
CONECT      C14    3 C13  C15  H15
CONECT      C15    3 C14  C18  H16
CONECT      C16    3 C13  C17  H17
CONECT      C17    3 C16  C18  H18
CONECT      C18    3 C15  C17  CL2
CONECT      CL2    1 C18
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C16
CONECT      H18    1 C17
CONECT      H19    1 O1
CONECT      H20    1 N1
END   
HET    QI1             44
HETNAM     QI1 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
FORMUL      QI1    C18 H20 Cl2 N2 O2

RESIDUE   QI2     63
CONECT      OAA    2 NAB  H27
CONECT      NAB    3 OAA  CAC  H28
CONECT      CAC    3 NAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    4 CAC  CAF  CAK  HAE
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  OAL  HAG
CONECT      CAH    3 CAG  CAI  CAM
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAO  HAJ
CONECT      CAK    4 CAE  CAQ  HAK  H29
CONECT      OAL    2 CAG  CAR
CONECT      CAM    3 CAH  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAJ  CAN  FAP
CONECT      FAP    1 CAO
CONECT      CAQ    4 CAK  NAT  HAQ  H30
CONECT      CAR    4 OAL  HAR HARA HARB
CONECT      CAS    4 NAT  HAS HASA HASB
CONECT      NAT    3 CAQ  CAS  CAU
CONECT      CAU    4 NAT  CAV  HAU  H31
CONECT      CAV    4 CAU  CAW  HAV  H32
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    3 CAW  CAY  CBB
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAY  CBA  CBD
CONECT      CBA    4 CAZ  HBA HBAA HBAB
CONECT      CBB    3 CAX  CBC  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CAZ  CBC  FBE
CONECT      FBE    1 CBD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAY    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      H27    1 OAA
CONECT      H28    1 NAB
CONECT      H29    1 CAK
CONECT      H30    1 CAQ
CONECT      H31    1 CAU
CONECT      H32    1 CAV
END   
HET    QI2             63
HETNAM     QI2 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methy
HETNAM   2 QI2 l)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybu
HETNAM   3 QI2 tanamide
FORMUL      QI2    C24 H32 F2 N2 O3

RESIDUE   QI3     43
CONECT      C1     3 O1   C2   N2
CONECT      N1     3 C2   S1   C17
CONECT      O1     1 C1
CONECT      C2     4 C1   N1   C3   H1
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   O5   C17  H4
CONECT      O2     2 N2   H15
CONECT      N2     3 C1   O2   H16
CONECT      C5     3 C6   C8   O5
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C10  H6
CONECT      C8     3 C5   C9   H7
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C7   C9   CL1
CONECT      CL1    1 C10
CONECT      O3     1 S1
CONECT      S1     4 N1   O3   C11  O4
CONECT      C11    3 S1   C12  C14
CONECT      C12    3 C11  C13  H9
CONECT      C13    3 C12  C16  H10
CONECT      O4     1 S1
CONECT      C14    3 C11  C15  H11
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C13  C15  CL2
CONECT      CL2    1 C16
CONECT      O5     2 C4   C5
CONECT      C17    4 N1   C4   H13  H14
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C17
CONECT      H14    1 C17
CONECT      H15    1 O2
CONECT      H16    1 N2
END   
HET    QI3             43
HETNAM     QI3 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N
HETNAM   2 QI3 -hydroxy-L-prolinamide
FORMUL      QI3    C17 H16 Cl2 N2 O5 S1

RESIDUE   QIC     25
CONECT      C1     4 O1   C2   C6   C7
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C4   HO3
CONECT      C4     4 C3   O3   C5   H4
CONECT      O4     2 C5   HO4
CONECT      C5     4 C4   O4   C6   H5
CONECT      O5     1 C7
CONECT      C6     4 C1   C5   H6   H6A
CONECT      O6     2 C7   HO6
CONECT      C7     3 C1   O5   O6
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    QIC             25
HETSYN     QIC Quinic acid
HETNAM     QIC (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic
HETNAM   2 QIC  acid
FORMUL      QIC    C7 H12 O6

RESIDUE   QID     32
CONECT      C01    3 C02  C06  S14
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N08
CONECT      C05    3 C04  C06  C07
CONECT      C06    3 C01  C05  H06
CONECT      C07    3 C05  N09  O10
CONECT      N08    3 C04  C11 HN08
CONECT      N09    3 C07  C11  O13
CONECT      O10    1 C07
CONECT      C11    3 N08  N09  O12
CONECT      O12    1 C11
CONECT      O13    2 N09 HO13
CONECT      S14    4 C01  C15  O16  O17
CONECT      C15    3 S14  C18  C22
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C21  H22
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT     HN08    1 N08
CONECT     HO13    1 O13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    QID             32
HETNAM     QID 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dion
HETNAM   2 QID e
FORMUL      QID    C14 H10 N2 O5 S1

RESIDUE   QIG     43
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   N9   N28
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C22
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 N11  C13  C21
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  C20
CONECT      N16    3 C15  N18 HN16
CONECT      N18    2 N16  C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C15  C19  C21
CONECT      C21    3 C12  C20  H21
CONECT      C22    3 C10  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  N28
CONECT      N28    2 C8   C27
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    QIG             43
HETNAM     QIG N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-
HETNAM   2 QIG amine
FORMUL      QIG    C21 H16 N6

RESIDUE   QIL     24
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CN   H
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      CG1    4 CB   CD1 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CN     3 N    O1   HN
CONECT      O1     1 CN
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HN     1 CN
END   
HET    QIL             24
HETNAM     QIL N-formyl-L-isoleucine
FORMUL      QIL    C7 H13 N1 O3

RESIDUE   QIN     71
CONECT      C15    3 C16  N3   N2
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C34
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N3   N4
CONECT      N3     2 C15  C19
CONECT      N4     3 C19  S1   C29
CONECT      S1     4 N4   O1   C22  O2
CONECT      O1     1 S1
CONECT      C29    4 N4  H291 H292 H293
CONECT      C34    3 C17  N35  O4
CONECT      N35    3 C34  C36 HN35
CONECT      C36    4 N35  C28  C56  H36
CONECT      C28    4 C36  C8   N1   H28
CONECT      C56    4 C36  C62 H561 H562
CONECT      O4     1 C34
CONECT      C22    4 S1  H221 H222 H223
CONECT      O2     1 S1
CONECT      C61    3 C62  C64  H61
CONECT      C62    3 C56  C61  C63
CONECT      C63    3 C62  S2   H63
CONECT      S2     2 C63  C64
CONECT      C64    3 C61  S2   H64
CONECT      C8     4 C28  C10  H81  H82
CONECT      N1     3 C28 HN11 HN12
CONECT      C10    4 C8   C11 H101 H102
CONECT      C11    4 C10  C13 H111 H112
CONECT      C13    4 C11 H131 H132 H133
CONECT      N2     3 C15  C5   HN2
CONECT      C5     4 N2   C3   H51  H52
CONECT      C1     4 C2   C3   H11  H12
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C5   C1   C2   H3
CONECT      C4     4 C2   H41  H42  H43
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H28    1 C28
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    QIN             71
HETNAM     QIN N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2
HETNAM   2 QIN S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSU
HETNAM   3 QIN LFONYL)AMINO]ISONICOTINAMIDE
FORMUL      QIN    C24 H37 N5 O3 S2

RESIDUE   QIX     73
CONECT      C10    3 N09  O11  C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C27  C23
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C27  C25  H26
CONECT      C28    3 C19  C27  H28
CONECT      O54    1 C52
CONECT      C52    3 O54  N53  C46
CONECT      N53    3 C52 H531 H532
CONECT      C46    4 C52  N45 H461 H462
CONECT      N45    3 C46  C43 HN45
CONECT      C43    3 N45  O44  C32
CONECT      O44    1 C43
CONECT      C32    4 C43  N31 H321 H322
CONECT      N31    3 C32  C29 HN31
CONECT      C29    3 N31  O30  C08
CONECT      O30    1 C29
CONECT      C08    4 C29  C07  N09  H08
CONECT      C07    4 C08  C06 H071 H072
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    4 C06  N04 H051 H052
CONECT      N04    3 C05  C02 HN04
CONECT      C02    3 N04  N03  N01
CONECT      N03    3 C02 H031 H032
CONECT      N01    2 C02 HN01
CONECT      N09    3 C10  C08 HN09
CONECT      O11    1 C10
CONECT      C12    4 C10  C13  C18  H12
CONECT      C14    3 C13  N16  O15
CONECT      N16    3 C14  O17 HN16
CONECT      O17    2 N16 HO17
CONECT      O15    1 C14
CONECT      C18    4 C12  C19 H181 H182
CONECT      C19    3 C20  C28  C18
CONECT      C27    3 C22  C26  C28
CONECT      C25    3 C24  C26  H25
CONECT      C23    3 C22  C24  H23
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H531    1 N53
CONECT     H532    1 N53
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     HN45    1 N45
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     HN31    1 N31
CONECT      H08    1 C08
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     HN04    1 N04
CONECT     H031    1 N03
CONECT     H032    1 N03
CONECT     HN01    1 N01
CONECT     HN09    1 N09
CONECT      H12    1 C12
CONECT     HN16    1 N16
CONECT     HO17    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H25    1 C25
CONECT      H23    1 C23
END   
HET    QIX             73
HETNAM     QIX N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOB
HETNAM   2 QIX UTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE
FORMUL      QIX    C25 H34 N8 O6

RESIDUE   QJ2     45
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C12
CONECT      C12    4 C26  C11  H8   H9
CONECT      C11    4 C12  C10  H10  H11
CONECT      C10    4 C11  C09  H12  H13
CONECT      C09    4 C10  C08  H14  H15
CONECT      C08    4 C09  C06  H16  H17
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H18  H19
CONECT      C03    3 C02  C04  H20
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H21
CONECT      C07    4 C04  H22  H23  H24
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C09
CONECT      H15    1 C09
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 N02
CONECT      H19    1 N02
CONECT      H20    1 C03
CONECT      H21    1 C05
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C07
END   
HET    QJ2             45
HETNAM     QJ2 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
FORMUL      QJ2    C17 H24 N4

RESIDUE   QJ4     51
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C14
CONECT      C14    4 C26  C13  H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  C10  H14  H15
CONECT      C10    4 C11  C09  H16  H17
CONECT      C09    4 C10  C08  H18  H19
CONECT      C08    4 C09  C06  H20  H21
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H22  H23
CONECT      C03    3 C02  C04  H24
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H25
CONECT      C07    4 C04  H26  H27  H28
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C09
CONECT      H19    1 C09
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N02
CONECT      H23    1 N02
CONECT      H24    1 C03
CONECT      H25    1 C05
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C07
END   
HET    QJ4             51
HETNAM     QJ4 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
FORMUL      QJ4    C19 H28 N4

RESIDUE   QJ7     50
CONECT      F23    1 C23
CONECT      C23    3 F23  C24  C22
CONECT      C24    3 C23  C25  H1
CONECT      C25    3 C24  C26  H2
CONECT      C26    3 C25  C21  H3
CONECT      C22    3 C23  C21  H4
CONECT      C21    3 C26  C22  C20
CONECT      C20    4 C21  C19  H5   H6
CONECT      C19    4 C20  N18  H7   H8
CONECT      N18    3 C19  C17  H9
CONECT      C17    4 N18  C15  H11  H12
CONECT      C15    3 C17  C14  C16
CONECT      C14    3 C15  C13  H13
CONECT      C16    3 C15  N11  H14
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H15
CONECT      C13    3 C14  C12  O09
CONECT      O09    2 C13  C08
CONECT      C08    4 O09  C06  H16  H17
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H18  H19
CONECT      C03    3 C02  C04  H20
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H21
CONECT      C07    4 C04  H22  H23  H24
CONECT      H1     1 C24
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C22
CONECT      H5     1 C20
CONECT      H6     1 C20
CONECT      H7     1 C19
CONECT      H8     1 C19
CONECT      H9     1 N18
CONECT      H11    1 C17
CONECT      H12    1 C17
CONECT      H13    1 C14
CONECT      H14    1 C16
CONECT      H15    1 C12
CONECT      H16    1 C08
CONECT      H17    1 C08
CONECT      H18    1 N02
CONECT      H19    1 N02
CONECT      H20    1 C03
CONECT      H21    1 C05
CONECT      H22    1 C07
CONECT      H23    1 C07
CONECT      H24    1 C07
END   
HET    QJ7             50
HETNAM     QJ7 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-
HETNAM   2 QJ7 3-yl]oxy}methyl)-4-methylpyridin-2-amine
FORMUL      QJ7    C21 H23 F1 N4 O1

RESIDUE   QJ8     53
CONECT      N22    3 C22  H1   H2
CONECT      C22    3 N22  C23  N21
CONECT      C23    3 C22  C24  H3
CONECT      C24    3 C23  C27  C25
CONECT      C27    4 C24  H4   H5   H6
CONECT      C25    3 C24  C26  H7
CONECT      N21    2 C22  C26
CONECT      C26    3 C25  N21  C12
CONECT      C12    4 C26  O11  H8   H9
CONECT      O11    2 C12  C4'
CONECT      C4'    4 O11  C5'  C3'  H10
CONECT      C5'    4 C4'  N1'  H11  H12
CONECT      N1'    3 C5'  C2'  H13
CONECT      C3'    4 C4'  C2'  H15  H16
CONECT      C2'    4 N1'  C3'  C10  H17
CONECT      C10    4 C2'  O09  H18  H19
CONECT      O09    2 C10  C08
CONECT      C08    4 O09  C06  H20  H21
CONECT      C06    3 C08  N01  C05
CONECT      N01    2 C06  C02
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02  H22  H23
CONECT      C03    3 C02  C04  H24
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C06  C04  H25
CONECT      C07    4 C04  H26  H27  H28
CONECT      H1     1 N22
CONECT      H2     1 N22
CONECT      H3     1 C23
CONECT      H4     1 C27
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C25
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C4'
CONECT      H11    1 C5'
CONECT      H12    1 C5'
CONECT      H13    1 N1'
CONECT      H15    1 C3'
CONECT      H16    1 C3'
CONECT      H17    1 C2'
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N02
CONECT      H23    1 N02
CONECT      H24    1 C03
CONECT      H25    1 C05
CONECT      H26    1 C07
CONECT      H27    1 C07
CONECT      H28    1 C07
END   
HET    QJ8             53
HETNAM     QJ8 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]
HETNAM   2 QJ8 methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-am
HETNAM   3 QJ8 ine
FORMUL      QJ8    C19 H27 N5 O2

RESIDUE   QJ9     58
CONECT      N1     2 C4   C3
CONECT      N3     3 C4   C13  C17
CONECT      C4     3 N1   N3   N2
CONECT      C5     3 C6   C3   O1
CONECT      C6     3 C5   C8   H6
CONECT      C7     3 C8   C12  O1
CONECT      C8     3 C6   C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C17    4 N3   C16  H17 H17A
CONECT      C20    3 C21  N5   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C23  C19  H24
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C25    4 C26  N5   H25 H25A
CONECT      N5     3 C20  C25  C18
CONECT      C18    3 N5   O2   N4
CONECT      O2     1 C18
CONECT      C23    3 C22  C24  H23
CONECT      C19    3 C20  C24  N4
CONECT      N4     3 C18  C19  C14
CONECT      C14    4 C13  C15  N4   H14
CONECT      C16    4 C15  C17  H16 H16A
CONECT      N2     2 C4   C1
CONECT      C1     3 N2   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C5   C2
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O1     2 C5   C7
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    QJ9             58
HETNAM     QJ9 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidi
HETNAM   2 QJ9 n-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
FORMUL      QJ9    C26 H25 N5 O2

RESIDUE   QJZ     33
CONECT      C4     3 C5   S7   C3
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N11  N9   S7
CONECT      C10    3 C15  C2   N19
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C15    3 C10  C16  H15
CONECT      C21    4 S20  H21 H21A H21B
CONECT      C12    3 C13  O14  N11
CONECT      O14    1 C12
CONECT      N11    3 C8   C12 HN11
CONECT      N9     2 C5   C8
CONECT      S7     2 C4   C8
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C10  C3   C1
CONECT      N19    2 C10  C18
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N19  N17  S20
CONECT      S20    2 C21  C18
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN11    1 N11
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H16    1 C16
END   
HET    QJZ             33
HETNAM     QJZ N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazo
HETNAM   2 QJZ l-2-yl}acetamide
FORMUL      QJZ    C14 H12 N4 O1 S2

RESIDUE   QK0     45
CONECT      C4     3 C5   N7   C3
CONECT      C5     3 C4   C6   S9
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N10  N7   S9
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C15    3 C11  C16  H15
CONECT      C17    3 N18 CL20  C16
CONECT      C26    3 C25  C27  H26
CONECT      C28    3 C27  F31  C29
CONECT      C12    3 C13  O14  N10
CONECT      O14    1 C12
CONECT      N10    3 C8   C12 HN10
CONECT      N7     2 C4   C8
CONECT      S9     2 C5   C8
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C11
CONECT      C11    3 C15  C1   C19
CONECT      C19    3 C11  N18  H19
CONECT      N18    2 C17  C19
CONECT     CL20    1 C17
CONECT      C16    3 C15  C17  N21
CONECT      N21    3 C16  S22 HN21
CONECT      S22    4 N21  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    3 C26  S22  C30
CONECT      C27    3 C26  C28  H27
CONECT      F31    1 C28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     HN10    1 N10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    QK0             45
HETNAM     QK0 N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyrid
HETNAM   2 QK0 in-3-yl)-1,3-benzothiazol-2-yl]acetamide
FORMUL      QK0    C20 H14 Cl1 F1 N4 O3 S2

RESIDUE   QK5     58
CONECT      N1     2 C2   C3
CONECT      N3     3 C10  C14  C9
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C1   H5
CONECT      C6     3 C7   C13  N2
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   C12  H8
CONECT      C10    4 N3   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C18  N4   C16
CONECT      C17    3 C16  N5   H17
CONECT      C20    3 C21  C22  C19
CONECT      C21    3 C20  C25  S1
CONECT      C22    3 C20  C23  H22
CONECT      C24    3 C23  C25  H24
CONECT      C26    4 N2   C27  H26 H26A
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C24  H23
CONECT      C25    3 C21  C24  H25
CONECT      S1     2 C21  C18
CONECT      C18    3 C15  C19  S1
CONECT      N4     2 C15  C14
CONECT      C16    3 C15  C17  H16
CONECT      N5     2 C17  C14
CONECT      C14    3 N3   N4   N5
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C8   C11  H12 H12A
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 N1   C1   H2
CONECT      C3     3 N1   C4   N2
CONECT      N2     3 C6   C26  C3
CONECT      C27    2 C26  N6
CONECT      N6     1 C27
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    QK5             58
HETNAM     QK5 (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]pipe
HETNAM   2 QK5 ridin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acet
HETNAM   3 QK5 onitrile
FORMUL      QK5    C27 H24 N6 S1

RESIDUE   QKH    168
CONECT      O67    2 C67 HO67
CONECT      C67    4 O67  C57 H671 H672
CONECT      C57    4 C67  C47  O57  H57
CONECT      C47    4 C57  O47  C37  H47
CONECT      O47    2 C47  C11
CONECT      O57    2 C57  C17
CONECT      C17    4 O57  C27  O46  H17
CONECT      C27    4 C17  C37  O27  H27
CONECT      C37    4 C47  C27  O37  H37
CONECT      O37    2 C37  C81
CONECT      C81    4 O37 H811 H812 H813
CONECT      O27    2 C27  C82
CONECT      C82    4 O27 H821 H822 H823
CONECT      O46    2 C17  C46
CONECT      C46    4 O46  C36  C56  H46
CONECT      C36    4 C46  O36  C26  H36
CONECT      O36    2 C36 HO36
CONECT      C26    4 C36  O26  C16  H26
CONECT      O26    2 C26  C83
CONECT      C83    4 O26 H831 H832 H833
CONECT      C56    4 C46  C66  O56  H56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O66    2 C66 HO66
CONECT      O56    2 C56  C16
CONECT      C16    4 C26  O56  O45  H16
CONECT      O45    2 C16  C45
CONECT      C45    4 O45  C35  C55  H45
CONECT      C35    4 C45  O35  C25  H35
CONECT      O35    2 C35 HO35
CONECT      C25    4 C35  O25  C15  H25
CONECT      O25    2 C25  C79
CONECT      C79    4 O25 H791 H792 H793
CONECT      C55    4 C45  C65  O55  H55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65  C78
CONECT      C78    4 O65 H781 H782 H783
CONECT      O55    2 C55  C15
CONECT      C15    4 C25  O55  O44  H15
CONECT      O44    2 C15  C44
CONECT      C44    4 O44  C34  C54  H44
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34 HO34
CONECT      C24    4 C34  O24  C14  H24
CONECT      O24    2 C24  C80
CONECT      C80    4 O24 H801 H802 H803
CONECT      C54    4 C44  C64  O54  H54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      O54    2 C54  C14
CONECT      C14    4 C24  O54  O43  H14
CONECT      O43    2 C14  C43
CONECT      C43    4 O43  C33  C53  H43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C53    4 C43  C63  O53  H53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      O53    2 C53  C13
CONECT      C13    4 C23  O53  O42  H13
CONECT      O42    2 C13  C42
CONECT      C42    4 O42  C32  C52  H42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C52    4 C42  C62  O52  H52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      O52    2 C52  C12
CONECT      C12    4 C22  O52  O41  H12
CONECT      O41    2 C12  C41
CONECT      C41    4 O41  C51  C31  H41
CONECT      C51    4 C41  C61  O51  H51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      O51    2 C51  C11
CONECT      C11    4 O47  O51  C21  H11
CONECT      C31    4 C41  O31  C21  H31
CONECT      O31    2 C31  C84
CONECT      C84    4 O31 H841 H842 H843
CONECT      C21    4 C11  C31  O21  H21
CONECT      O21    2 C21 HO21
CONECT     HO67    1 O67
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT      H57    1 C57
CONECT      H47    1 C47
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT      H37    1 C37
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H813    1 C81
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT      H46    1 C46
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H26    1 C26
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO66    1 O66
CONECT      H16    1 C16
CONECT      H45    1 C45
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H25    1 C25
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
CONECT      H15    1 C15
CONECT      H44    1 C44
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H24    1 C24
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H803    1 C80
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H14    1 C14
CONECT      H43    1 C43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H13    1 C13
CONECT      H42    1 C42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H12    1 C12
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H11    1 C11
CONECT      H31    1 C31
CONECT     H841    1 C84
CONECT     H842    1 C84
CONECT     H843    1 C84
CONECT      H21    1 C21
CONECT     HO21    1 O21
END   
HET    QKH            168
HETSYN     QKH Methyl-beta-cyclodextrin; (1S,3R,5R,6S,8R,10R,11S,13R,1
HETSYN   2 QKH 5R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,
HETSYN   3 QKH 37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,
HETSYN   4 QKH 15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49
HETSYN   5 QKH -hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,
HETSYN   6 QKH 24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,
HETSYN   7 QKH 11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontan
HETSYN   8 QKH e-36,37,38,39,41,44,46,48-octol
HETNAM     QKH Methyl-cyclo-hepta-amylose
FORMUL      QKH    C49 H84 O35

RESIDUE   QKV     34
CONECT      N1     3 C8   C9   C1
CONECT      C4     3 C13  C3   O1
CONECT      C5     4 C2   C9   H5   H5A
CONECT      C6     4 C8   C2   H6   H6A
CONECT      C8     4 N1   C6   H8   H8A
CONECT      C10    4 C3   O2   H10 H10A
CONECT      C13    3 C4   C15  H13
CONECT      C15    3 C13  C14  H15
CONECT      BR1    1 C14
CONECT      C14    3 C15  BR1  C11
CONECT      C3     3 C4   C10  C11
CONECT      C11    3 C14  C3   H11
CONECT      O1     2 C4   C2
CONECT      C2     4 C5   C6   O1   O2
CONECT      O2     2 C10  C2
CONECT      C9     4 N1   C5   H9   H9A
CONECT      C1     4 N1   O3   H1   H1A
CONECT      O3     2 C1   HO3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO3    1 O3
END   
HET    QKV             34
HETNAM     QKV (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-
HETNAM   2 QKV 1'-yl)methanol
FORMUL      QKV    C13 H16 Br1 N1 O3

RESIDUE   QL2     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAS
CONECT      N2     1 CAS
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CAV  HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   CAL
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      FAE    1 CAT
CONECT      FAF    1 CAU
CONECT      CAI    3 CAT  CAU  HAI
CONECT      CAJ    3 CAT  CAV  HAJ
CONECT      CAK    3 CAU  CAV  HAK
CONECT      CAL    4 N9   CAA  HAL HALA
CONECT      CAS    2 C2   N2
CONECT      CAT    3 FAE  CAI  CAJ
CONECT      CAU    3 FAF  CAI  CAK
CONECT      CAV    3 N6   CAJ  CAK
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
END   
HET    QL2             32
HETNAM     QL2 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbo
HETNAM   2 QL2 nitrile
FORMUL      QL2    C14 H10 F2 N6

RESIDUE   QLE     65
CONECT      O5     1 C22
CONECT      C22    3 O5   C20  C1
CONECT      C20    4 C22  C21  C19  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C19    4 C20  C17 H191 H192
CONECT      C17    4 C19  C18  C11  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C11    4 C17  O3   C9   H11
CONECT      O3     2 C11  C12
CONECT      C12    3 O3   O4   C13
CONECT      O4     1 C12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N   H141 H142
CONECT      N      3 C14  C16  C15
CONECT      C16    4 N   H161 H162 H163
CONECT      C15    4 N   H151 H152 H153
CONECT      C9     4 C11  C10  C8   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C8     3 C9   O2   O1
CONECT      O2     1 C8
CONECT      O1     2 C8   C5
CONECT      C5     4 O1   C6   C3   H5
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C3     4 C5   C4   C2   HA
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C22  C2   H1
CONECT      H20    1 C20
CONECT      H1     1 C1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HA     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H2     1 C2
END   
HET    QLE             65
HETNAM     QLE [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl
HETNAM   2 QLE -2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(d
HETNAM   3 QLE imethylamino)propanoate
FORMUL      QLE    C22 H37 N1 O5

RESIDUE   QLG     39
CONECT      N      2 CA1  HN
CONECT      CA1    3 N    CB1  C1
CONECT      CA2    3 CB2  C2   N2
CONECT      CA3    4 C    N3  HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CG1    4 CB1  CD3 HG11 HG12
CONECT      CG2    4 CB2  CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2 HD21 HD22 HD23
CONECT      CD3    3 CG1  NE1  OE1
CONECT      NE1    3 CD3 HE11 HE12
CONECT      OE1    1 CD3
CONECT      C1     3 CA1  N2   N3
CONECT      C2     3 CA2  O2   N3
CONECT      N2     2 CA2  C1
CONECT      O2     1 C2
CONECT      N3     3 CA3  C1   C2
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HG2    1 CG2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HB2    1 CB2
CONECT      HN     1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    QLG             39
HETSYN     QLG CHROMOPHORE (GLN-LEU-GLY)
HETNAM     QLG [(4Z)-2-[(1Z)-4-AMINO-4-OXOBUTANIMIDOYL]-4-(2-METHYLPRO
HETNAM   2 QLG PYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACI
HETNAM   3 QLG D
FORMUL      QLG    C13 H18 N4 O4

RESIDUE   QLI     27
CONECT      CAA    3 CAK  HAA HAAA
CONECT      NAB    3 CAO HNAB HNAA
CONECT      OAC    2 CAL HOAC
CONECT      OAD    1 CAM
CONECT      OAE    1 CAL
CONECT      OAF    2 CAM HOAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      OAJ    2 CAK  CAP
CONECT      CAK    3 CAA  OAJ  CAL
CONECT      CAL    3 OAC  OAE  CAK
CONECT      CAM    3 OAD  OAF  CAN
CONECT      CAN    3 CAH  CAM  CAO
CONECT      CAO    4 NAB  CAN  CAP  HAO
CONECT      CAP    4 CAI  OAJ  CAO  HAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HOAC    1 OAC
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    QLI             27
HETSYN     QLI 2-amino-2-deoxy-isochorismic acid
HETNAM     QLI (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-
HETNAM   2 QLI diene-1-carboxylic acid
FORMUL      QLI    C10 H11 N1 O5

RESIDUE   QLP     45
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   NE2  OE1
CONECT      NE2    3 CD  HE21 HE22
CONECT      OE1    1 CD
CONECT      N      3 CA   C4A  HN
CONECT      C4A    4 N    C4  H4A1 H4A2
CONECT      C4     3 C4A  C5   C3
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O3P  O2P  O1P
CONECT      O3P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O1P    2 P   HO1P
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C4   C2   O3
CONECT      O3     2 C3   HO3
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HN     1 N
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HO2P    1 O2P
xxCONECT     HO1P    1 O1P
CONECT      H6     1 C6
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
END   
HET    QLP             45
HETSYN     QLP N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-
HETSYN   2 QLP 4-YL}METHYL)-L-GLUTAMINE
HETNAM     QLP N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRID
HETNAM   2 QLP IN-4-YL}METHYL)-L-GLUTAMINE
FORMUL      QLP    C13 H20 N3 O8 P1

RESIDUE   QLR     50
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAF
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C4   C6   CAH
CONECT      C6     3 N1   C5   CAE
CONECT      CAA    4 CAL  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 OAP  HAC HACA HACB
CONECT      CAD    4 OAQ  HAD HADA HADB
CONECT      CAE    4 C6   HAE HAEA HAEB
CONECT      NAF    3 C2  HNAF HNAA
CONECT      NAG    3 C4  HNAG HNAB
CONECT      CAH    2 C5   CAI
CONECT      CAI    2 CAH  CAZ
CONECT      CAJ    3 CAU  CAW  HAJ
CONECT      CAK    3 CAU  CAX  HAK
CONECT      CAL    4 CAA  CAZ  HAL HALA
CONECT      OAO    2 CAB  CAW
CONECT      OAP    2 CAC  CAX
CONECT      OAQ    2 CAD  CAY
CONECT      CAU    3 CAJ  CAK  CAZ
CONECT      CAW    3 CAJ  OAO  CAY
CONECT      CAX    3 CAK  OAP  CAY
CONECT      CAY    3 OAQ  CAW  CAX
CONECT      CAZ    4 CAI  CAL  CAU  HAZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAF
CONECT     HNAG    1 NAG
CONECT     HNAB    1 NAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAZ    1 CAZ
END   
HET    QLR             50
HETNAM     QLR 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-
HETNAM   2 QLR yl]pyrimidine-2,4-diamine
FORMUL      QLR    C19 H24 N4 O3

RESIDUE   QLZ     46
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAD
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAM
CONECT      C5     3 C4   C6   CAG
CONECT      C6     3 N1   C5   NAE
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      CAB    4 OAP  HAB HABA HABB
CONECT      CAC    4 OAQ  HAC HACA HACB
CONECT      NAD    3 C2  HNAD HNAA
CONECT      NAE    3 C6  HNAE HNAB
CONECT      CAF    2 CAG  CAL
CONECT      CAG    2 C5   CAF
CONECT      CAH    3 CAI  CAT  HAH
CONECT      CAI    3 CAH  CAW  HAI
CONECT      CAJ    3 CAT  CAU  HAJ
CONECT      CAK    4 CAA  CAM  HAK HAKA
CONECT      CAL    4 CAF  CAU  HAL HALA
CONECT      CAM    4 C4   CAK  HAM HAMA
CONECT      OAP    2 CAB  CAT
CONECT      OAQ    2 CAC  CAW
CONECT      CAT    3 CAH  CAJ  OAP
CONECT      CAU    3 CAJ  CAL  CAW
CONECT      CAW    3 CAI  OAQ  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT     HNAE    1 NAE
CONECT     HNAB    1 NAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    QLZ             46
HETNAM     QLZ 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrim
HETNAM   2 QLZ idine-2,4-diamine
FORMUL      QLZ    C18 H22 N4 O2

RESIDUE   QMI     33
CONECT      CLJ    1 CAE
CONECT      CAE    3 CLJ  CAD  CAF
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  BRU  CAB
CONECT      BRU    1 CAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CLI  CAF
CONECT      CLI    1 CAA
CONECT      CAF    3 CAE  CAA  SAG
CONECT      SAG    4 CAF  OAH  OAT  NAK
CONECT      OAH    1 SAG
CONECT      OAT    1 SAG
CONECT      NAK    3 SAG  CAL  HAK
CONECT      CAL    3 NAK  CAP  CAM
CONECT      CAP    3 CAL  CAR  NAO
CONECT      CAR    4 CAP HAR1 HAR2 HAR3
CONECT      NAO    3 CAP  CAQ  NAN
CONECT      CAQ    4 NAO HAQ1 HAQ2 HAQ3
CONECT      NAN    2 NAO  CAM
CONECT      CAM    3 CAL  NAN  CAS
CONECT      CAS    4 CAM HAS1 HAS2 HAS3
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAK    1 NAK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
END   
HET    QMI             33
HETNAM     QMI 4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL
HETNAM   2 QMI )BENZENESULFONAMIDE
FORMUL      QMI    C12 H12 Br1 Cl2 N3 O2 S1

RESIDUE   QMM     26
CONECT      C      3 OXT  CA   O
CONECT      CD     3 CG   OE1  NE2
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      OE1    1 CD
CONECT      NE2    3 CD   CH1  CH2
CONECT      CH1    4 NE2  HH1 HH1A HH1B
CONECT      CH2    4 NE2  HH2 HH2A HH2B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      O      1 C
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HH1    1 CH1
CONECT     HH1A    1 CH1
CONECT     HH1B    1 CH1
CONECT      HH2    1 CH2
CONECT     HH2A    1 CH2
CONECT     HH2B    1 CH2
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
END   
HET    QMM             26
HETNAM     QMM N,N-dimethyl-L-glutamine
FORMUL      QMM    C7 H14 N2 O3

RESIDUE   QMP     26
CONECT      CAG    4 CAE  CAJ  H1   H2
CONECT      CAE    4 CAG  CAD  H3   H4
CONECT      CAD    4 CAE  CAF  H5   H6
CONECT      CAF    4 CAD  CAH  H7   H8
CONECT      CAH    4 CAF  CAJ  H9   H10
CONECT      CAJ    4 CAG  CAH  OAI  H11
CONECT      OAI    2 CAJ  PAK
CONECT      PAK    4 OAI  CAA  OAC  OAB
CONECT      CAA    4 PAK  H12  H13  H14
CONECT      OAC    1 PAK
CONECT      OAB    2 PAK  H15
CONECT      H1     1 CAG
CONECT      H2     1 CAG
CONECT      H3     1 CAE
CONECT      H4     1 CAE
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAF
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAH
CONECT      H11    1 CAJ
CONECT      H12    1 CAA
CONECT      H13    1 CAA
CONECT      H14    1 CAA
xxCONECT      H15    1 OAB
END   
HET    QMP             26
HETNAM     QMP cyclohexyl methylphosphonate
FORMUL      QMP    C7 H15 O3 P1

RESIDUE   QMQ     71
CONECT      CAA    4 NBI HAA1 HAA2 HAA3
CONECT      NBI    3 CAA  CAB  CBE
CONECT      CAB    4 NBI HAB1 HAB2 HAB3
CONECT      CBE    3 NBI  CAM  CAL
CONECT      CAM    3 CBE  CAP  HAM
CONECT      CAP    3 CAM  NBK  HAP
CONECT      CAL    3 CBE  CAO  HAL
CONECT      CAO    3 CAL  NBK  HAO
CONECT      NBK    3 CAP  CAO  CAW
CONECT      CAW    4 NBK  CBD HAW1 HAW2
CONECT      CBD    3 CAW  CAK  CAJ
CONECT      CAK    3 CBD  CAG  HAK
CONECT      CAG    3 CAK  CBB  HAG
CONECT      CAJ    3 CBD  CAF  HAJ
CONECT      CAF    3 CAJ  CBB  HAF
CONECT      CBB    3 CAG  CAF  CAU
CONECT      CAU    4 CBB  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAT HAR1 HAR2
CONECT      CAT    4 CAR  CBA HAT1 HAT2
CONECT      CBA    3 CAT  CAE  CAD
CONECT      CAE    3 CBA  CAI  HAE
CONECT      CAI    3 CAE  CBC  HAI
CONECT      CAD    3 CBA  CAH  HAD
CONECT      CAH    3 CAD  CBC  HAH
CONECT      CBC    3 CAI  CAH  CAV
CONECT      CAV    4 CBC  N9  HAV1 HAV2
CONECT      N9     3 CAV  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  H61N H62N
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H61N    1 N6
CONECT     H62N    1 N6
END   
HET    QMQ             71
HETNAM     QMQ 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)
HETNAM   2 QMQ benzyl)-4- (dimethylamino)pyridinium
FORMUL      QMQ    C30 H34 N7 1+

RESIDUE   QMR     29
CONECT      C01    4 N02  C06 H011 H012
CONECT      N02    3 C01  C03  H02
CONECT      C03    4 N02  C04 H031 H032
CONECT      C04    4 C03  C05  C16  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C01  C05  C07  H06
CONECT      C07    3 C06  C08  C16
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  N10  C14
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 C09  N13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C04  C07  C15
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT      H02    1 N02
CONECT      H06    1 C06
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
END   
HET    QMR             29
HETNAM     QMR VARENICLINE
FORMUL      QMR    C13 H13 N3

RESIDUE   QMS     25
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C7   N1
CONECT      O1     1 S1
CONECT      C7     4 S1   H71  H72  H73
CONECT      N1     3 S1   C3   HN1
CONECT      C3     3 N1   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N2   C5
CONECT      N2     2 C4   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    QMS             25
HETNAM     QMS N-(QUINOLIN-8-YL)METHANESULFONAMIDE
FORMUL      QMS    C10 H10 N2 O2 S1

RESIDUE   QN1     84
CONECT      N1     3 C8  HN11 HN12
CONECT      C8     3 N1   C6   O2
CONECT      C6     3 C8   C2   C5
CONECT      C2     3 C6   C18  H2
CONECT      C18    3 C2   C27  H18
CONECT      C27    3 C18  C20  S9
CONECT      C20    3 C27  C5   H20
CONECT      C5     3 C6   C20  H5
CONECT      S9     4 C27  O40  O11  N32
CONECT      O40    1 S9
CONECT      O11    1 S9
CONECT      N32    3 S9   C33  C24
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C38  C35
CONECT      C38    3 C34  C39  H38
CONECT      C39    3 C38  C37  H39
CONECT      C37    3 C39  C10  C36
CONECT      C10    4 C37  F6   F5   F4
CONECT      F6     1 C10
CONECT      F5     1 C10
CONECT      F4     1 C10
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      C24    4 N32  C25  C23  H24
CONECT      C25    4 C24  N22 H251 H252
CONECT      N22    3 C25  C21 HN22
CONECT      C21    4 N22  C23 H211 H212
CONECT      C23    4 C24  C21  N28  H23
CONECT      N28    3 C23  C7   S8
CONECT      C7     4 N28  C12  H71  H72
CONECT      C12    3 C7   C14  C13
CONECT      C14    3 C12  C30  H14
CONECT      C30    3 C14  C31  H30
CONECT      C31    3 C30  C11  C29
CONECT      C11    4 C31  F3   F2   F1
CONECT      F3     1 C11
CONECT      F2     1 C11
CONECT      F1     1 C11
CONECT      C29    3 C31  C13  H29
CONECT      C13    3 C12  C29  H13
CONECT      S8     4 N28  C26  O41  O10
CONECT      C26    3 S8   C17  C19
CONECT      C17    3 C26  C1   H17
CONECT      C1     3 C17  C4   H1
CONECT      C4     3 C1   C9   C3
CONECT      C9     3 C4   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9  HN21 HN2A
CONECT      C3     3 C4   C19  H3
CONECT      C19    3 C26  C3   H19
CONECT      O41    1 S8
CONECT      O10    1 S8
CONECT      O2     1 C8
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H5     1 C5
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN22    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT     HN21    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H19    1 C19
END   
HET    QN1             84
HETNAM     QN1 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromet
HETNAM   2 QN1 hyl)benzyl]imino}sulfonyl)]dibenzamide
FORMUL      QN1    C34 H31 F6 N5 O6 S2

RESIDUE   QN2     70
CONECT      C1     3 C17  C4   H1
CONECT      C17    3 C1   C26  H17
CONECT      C26    3 C17  C19  S8
CONECT      C19    3 C26  C3   H19
CONECT      C3     3 C19  C4   H3
CONECT      C4     3 C1   C3   H4
CONECT      S8     4 C26  N28  O41  O10
CONECT      N28    3 S8   C7   C23
CONECT      C7     4 N28  C12  H71  H72
CONECT      C12    3 C7   C14  C13
CONECT      C14    3 C12  C30  H14
CONECT      C30    3 C14  C31  H30
CONECT      C31    3 C30  I2   C29
CONECT      I2     1 C31
CONECT      C29    3 C31  C13  H29
CONECT      C13    3 C12  C29  H13
CONECT      C23    4 N28  C24  C21  H23
CONECT      C24    4 C23  N32  C25  H24
CONECT      N32    3 C24  S9   C33
CONECT      S9     4 N32  O11  C27  O40
CONECT      O11    1 S9
CONECT      C27    3 S9   C18  C20
CONECT      C18    3 C27  C2   H18
CONECT      C2     3 C18  C6   H2
CONECT      C6     3 C2   C5   H6
CONECT      C5     3 C6   C20  H5
CONECT      C20    3 C27  C5   H20
CONECT      O40    1 S9
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C38  C35
CONECT      C38    3 C34  C39  H38
CONECT      C39    3 C38  C37  H39
CONECT      C37    3 C39  I1   C36
CONECT      I1     1 C37
CONECT      C36    3 C37  C35  H36
CONECT      C35    3 C34  C36  H35
CONECT      C25    4 C24  N22 H251 H252
CONECT      N22    3 C25  C21 HN22
CONECT      C21    4 C23  N22 H211 H212
CONECT      O41    1 S8
CONECT      O10    1 S8
CONECT      H1     1 C1
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H14    1 C14
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H20    1 C20
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     HN22    1 N22
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    QN2             70
HETNAM     QN2 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)be
HETNAM   2 QN2 nzenesulfonamide]
FORMUL      QN2    C30 H29 I2 N3 O4 S2

RESIDUE   QN3     70
CONECT      C2     3 C6   C18  H2
CONECT      C6     3 C2   C5   H6
CONECT      C5     3 C6   C20  H5
CONECT      C20    3 C5   C27  CL3
CONECT      C27    3 C20  S9   C18
CONECT      S9     4 C27  N32  O11  O40
CONECT      N32    3 S9   C24  C33
CONECT      C24    4 N32  C23  C25  H24
CONECT      C23    4 C24  N28  C21  H23
CONECT      N28    3 C23  S8   C7
CONECT      S8     4 N28  O10  O41  C26
CONECT      O10    1 S8
CONECT      O41    1 S8
CONECT      C26    3 S8   C19  C17
CONECT      C19    3 C26  C3   H19
CONECT      C3     3 C19  C4   H3
CONECT      C4     3 C3   C1   H4
CONECT      C1     3 C4   C17  H1
CONECT      C17    3 C26  C1   CL1
CONECT      CL1    1 C17
CONECT      C7     4 N28  C12  H71  H72
CONECT      C12    3 C7   C13  C14
CONECT      C13    3 C12  C29  H13
CONECT      C29    3 C13  C31  H29
CONECT      C31    3 C29  C30  H31
CONECT      C30    3 C31  C14  H30
CONECT      C14    3 C12  C30  H14
CONECT      C21    4 C23  N22 H211 H212
CONECT      N22    3 C21  C25 HN22
CONECT      C25    4 C24  N22 H251 H252
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    3 C33  C35  C38
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C39  H37
CONECT      C39    3 C37  C38  H39
CONECT      C38    3 C34  C39  H38
CONECT      O11    1 S9
CONECT      O40    1 S9
CONECT      C18    3 C2   C27  H18
CONECT      CL3    1 C20
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H14    1 C14
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     HN22    1 N22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H18    1 C18
END   
HET    QN3             70
HETNAM     QN3 N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorob
HETNAM   2 QN3 enzenesulfonamide)
FORMUL      QN3    C30 H29 Cl2 N3 O4 S2

RESIDUE   QN7     53
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C3   C7   F9
CONECT      F9     1 C8
CONECT      C10    3 C7   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C14  C17  N24  C28
CONECT      C17    3 C16  N18  N22
CONECT      N18    2 C17  C19
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21  F26  F27
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C17  C21  C23
CONECT      C23    3 N22  N24  N25
CONECT      N24    2 C16  C23
CONECT      N25    3 C23 H251 H252
CONECT      F26    1 C20
CONECT      F27    1 C20
CONECT      C28    3 C16  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H32    1 C32
END   
HET    QN7             53
HETNAM     QN7 (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)
HETNAM   2 QN7 -8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMID
HETNAM   3 QN7 IN-6-AMINE
FORMUL      QN7    C24 H20 F3 N5 O1

RESIDUE   QNB     48
CONECT      C1     4 C2   C8   C14  O15
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C1   O16  O17
CONECT      O15    2 C1  HO15
CONECT      O16    1 C14
CONECT      O17    2 C14  C18
CONECT      C18    4 O17  C19  C23  H18
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C18  C22  C24  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO15    1 O15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    QNB             48
HETNAM     QNB (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)aceta
HETNAM   2 QNB te
FORMUL      QNB    C21 H23 N1 O3

RESIDUE   QNC     20
CONECT      C      3 O    C2   O2
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      O2     2 C    H2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H2     1 O2
END   
HET    QNC             20
HETNAM     QNC quinoline-2-carboxylic acid
FORMUL      QNC    C10 H7 N1 O2

RESIDUE   QND     20
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C9   H4
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
END   
HET    QND             20
HETNAM     QND QUINALDIC ACID
FORMUL      QND    C10 H7 N1 O2

RESIDUE   QNI     40
CONECT      C12    3 N3   N4   H12
CONECT      N3     2 C12  C11
CONECT      N4     3 C12  C13  H4
CONECT      C13    3 N4   N5   C11
CONECT      N5     2 C13  C
CONECT      C      3 N5   N    H
CONECT      C11    3 N3   C13  C1
CONECT      C1     3 C11  N    N1
CONECT      N      2 C    C1
CONECT      N1     3 C1   C10  C2
CONECT      C10    4 N1   C5  H101 H102
CONECT      C5     4 C10  C4   C9   C6
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C9     4 C5   C8  H91C H92C
CONECT      C8     4 C9   N2  H81C H82C
CONECT      N2     3 C8   C7   H2
CONECT      C7     4 N2   C6  H71C H72C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      H12    1 C12
CONECT      H4     1 N4
CONECT      H      1 C
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H2     1 N2
CONECT     H71C    1 C7
CONECT     H72C    1 C7
END   
HET    QNI             40
HETNAM     QNI 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE
FORMUL      QNI    C14 H20 N6

RESIDUE   QNM     32
CONECT      OAK    2 CAI  HAK
CONECT      CAI    3 OAK  OAJ  C4
CONECT      OAJ    1 CAI
CONECT      C4     4 CAI  N3  H41C H42C
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   CA0
CONECT      O2     1 C2
CONECT      C6     3 O6   CA0  NAN
CONECT      O6     2 C6   HO6
CONECT      CAL    4 NAN HAL1 HAL2 HAL3
CONECT      CAN    3 CAO  CAS  NAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CA0    3 C2   C6   CAT
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  CAT
CONECT      CAT    3 CA0  CAS  OAU
CONECT      NAN    3 C6   CAL  CAN
CONECT      OAU    1 CAT
CONECT      HAK    1 OAK
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H3     1 N3
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HO6    1 O6
END   
HET    QNM             32
HETNAM     QNM 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)c
HETNAM   2 QNM arbonylamino]ethanoic acid
FORMUL      QNM    C13 H12 N2 O5

RESIDUE   QNO     46
CONECT      C29    4 C28 H291 H292 H293
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C2  H211 H212
CONECT      C2     3 C21  C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O41  C5
CONECT      O41    2 C4   H41
CONECT      C5     3 C4   C51  C6
CONECT      C51    3 C5   C52  H51
CONECT      C52    3 C51  C62  H52
CONECT      C62    3 C52  C61  H62
CONECT      C61    3 C62  C6   H61
CONECT      C6     3 C5   C61  N1
CONECT      N1     3 C2   C6   OH
CONECT      OH     1 N1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H3     1 C3
CONECT      H41    1 O41
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT      H61    1 C61
END   
HET    QNO             46
HETNAM     QNO 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
FORMUL      QNO    C18 H25 N1 O2

RESIDUE   QO9     81
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   C4   HN1
CONECT      O1     1 C1
CONECT      S1     4 O4   O7   O8   C12
CONECT      C2     3 C1   C3   C5
CONECT      N2     3 C3   C4   C6
CONECT      O2     1 C4
CONECT      C3     3 C2   N2   H3
CONECT      O3     2 C6   C7
CONECT      C4     3 N1   N2   O2
CONECT      O4     2 S1   C8
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      O5     2 C9   SI1
CONECT      C6     4 N2   O3   C9   H6
CONECT      O6     2 C10  SI2
CONECT      C7     4 O3   C8   C10  H7
CONECT      O7     1 S1
CONECT      C8     4 O4   C7   C9   C11
CONECT      O8     1 S1
CONECT      C9     4 O5   C6   C8   H9
CONECT      C10    4 O6   C7   H10 H10A
CONECT      C11    3 C8   C12  N3
CONECT      C12    3 S1   C11  H12
CONECT      C13    4 C16  C17  C18  SI1
CONECT      C14    4 SI1  H14 H14A H14B
CONECT      C15    4 SI1  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C17    4 C13  H17 H17A H17B
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C22  C23  C24  SI2
CONECT      C20    4 SI2  H20 H20A H20B
CONECT      C21    4 SI2  H21 H21A H21B
CONECT      C22    4 C19  H22 H22A H22B
CONECT      C23    4 C19  H23 H23A H23B
CONECT      C24    4 C19  H24 H24A H24B
CONECT      SI1    4 O5   C13  C14  C15
CONECT      SI2    4 O6   C19  C20  C21
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      N3     3 C11  HN3  H42
CONECT      HN3    1 N3
CONECT      H42    1 N3
CONECT      H12    1 C12
END   
HET    QO9             81
HETNAM     QO9 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]
HETNAM   2 QO9 oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dio
HETNAM   3 QO9 xido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylp
HETNAM   4 QO9 yrimidine-2,4(1H,3H)-dione
FORMUL      QO9    C24 H43 N3 O8 S1 Si2

RESIDUE   QPA     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      P2     4 O11  O12  O13  O14
CONECT      C8     4 C9   SG   C10  O14
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      O9     1 C10
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 C8   CB
CONECT      C10    3 C8   O9   O10
CONECT      O10    2 C10 HO10
CONECT      O11    2 P2  HO11
CONECT      O12    2 P2  HO12
CONECT      O13    1 P2
CONECT      O14    2 P2   C8
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HOXT    1 OXT
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HO10    1 O10
xxCONECT     HO11    1 O11
xxCONECT     HO12    1 O12
END   
HET    QPA             29
HETNAM     QPA S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
FORMUL      QPA    C6 H12 N1 O8 P1 S1

RESIDUE   QPC     58
CONECT      C1     3 N1   C4   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   N2   C5
CONECT      N2     2 C2   C3
CONECT      C3     3 N2   C4   N3
CONECT      C4     3 C1   C3   C19
CONECT      C5     3 C2   C6   C10
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C5   C9   H6
CONECT      N3     3 C3   C11  H7
CONECT      C11    3 N3   C12  C16
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H10
CONECT      C16    3 C11  C15  H11
CONECT      C17    4 C14  C18  H12  H13
CONECT      C18    3 C17  N4   O1
CONECT      N4     3 C18  C20  H14
CONECT      O1     1 C18
CONECT      C19    3 C4   O2   N5
CONECT      O2     1 C19
CONECT      N5     3 C19  H15  H16
CONECT      C20    4 N4   C21  H17  H18
CONECT      C21    4 C20  C22  C23  C24
CONECT      C22    4 C21  H19  H20  H21
CONECT      C23    4 C21  H22  H23  H24
CONECT      C24    4 C21  H25  H26  H27
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C10
CONECT      H7     1 N3
CONECT      H8     1 C12
CONECT      H9     1 C13
CONECT      H10    1 C15
CONECT      H11    1 C16
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 N4
CONECT      H15    1 N5
CONECT      H16    1 N5
CONECT      H17    1 C20
CONECT      H18    1 C20
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C22
CONECT      H22    1 C23
CONECT      H23    1 C23
CONECT      H24    1 C23
CONECT      H25    1 C24
CONECT      H26    1 C24
CONECT      H27    1 C24
END   
HET    QPC             58
HETNAM     QPC 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)
HETNAM   2 QPC amino]-2-phenylpyrimidine-5-carboxamide
FORMUL      QPC    C24 H27 N5 O2

RESIDUE   QPH     25
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    CN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HZ     1 CZ
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      O1     1 CN
CONECT      CN     3 N    O1   HNA
CONECT      HNA    1 CN
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    QPH             25
HETNAM     QPH N-formyl-L-phenylalanine
FORMUL      QPH    C10 H11 N1 O3

RESIDUE   QPP     38
CONECT      CAK    3 CAL  CAP  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAK  CAO  C2
CONECT      C2     3 CAP  N1   N3
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   CAA  C5
CONECT      CAA    3 C4   CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  C5   HAD
CONECT      C5     3 C4   CAD  C6
CONECT      C6     3 N1   C5   NAQ
CONECT      NAQ    3 C6   CAR  HAQ
CONECT      CAR    3 NAQ  CAV  NAS
CONECT      CAV    3 CAR  CAU  HAV
CONECT      CAU    3 CAV  CAW  NAT
CONECT      CAW    4 CAU HAW1 HAW2 HAW3
CONECT      NAT    3 CAU  NAS  HAT
CONECT      NAS    2 CAR  NAT
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAQ    1 NAQ
CONECT      HAV    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAT    1 NAT
END   
HET    QPP             38
HETSYN     QPP 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
HETNAM     QPP N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE
FORMUL      QPP    C18 H15 N5

RESIDUE   QPS     87
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      C7A    3 C1A  C5A  H7A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O6A    2 C6A HO6A
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  H6B H6BA H6BB
CONECT      N4B    3 C1A  C4B HN4B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  O4D  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      C1D    4 C2D  O1D  O5D  H1D
CONECT      C2D    4 C1D  C3D  O2D  H2D
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  C5D  O4D  H4D
CONECT      C5D    4 C4D  C6D  O5D  H5D
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O1D    2 C1D HO1D
CONECT      O2D    2 C2D HO2D
CONECT      O3D    2 C3D HO3D
CONECT      O4D    2 C1C  C4D
CONECT      O5D    2 C1D  C5D
CONECT      O6D    2 C6D HO6D
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT      H7A    1 C7A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     H6BB    1 C6B
CONECT     HN4B    1 N4B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO1D    1 O1D
CONECT     HO2D    1 O2D
CONECT     HO3D    1 O3D
CONECT     HO6D    1 O6D
END   
HET    QPS             87
HETSYN     QPS 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydro
HETSYN   2 QPS xymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranos
HETSYN   3 QPS yl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyr
HETSYN   4 QPS anose
HETNAM     QPS BETA-ACARBOSE
FORMUL      QPS    C25 H43 N1 O18

RESIDUE   QPT     25
CONECT      N2     4 PT1  H1   H2   H11
CONECT      PT1    4 N2   N1   O2   O1
CONECT      N1     4 PT1  H3   H4   H12
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      O2     2 PT1  C2
CONECT      O1     2 PT1  C1
CONECT      C1     3 O1   C3   O4
CONECT      C2     3 O2   C3   O3
CONECT      C3     4 C1   C2   C5   C7
CONECT      O4     1 C1
CONECT      O3     1 C2
CONECT      C5     4 C3   C6   H5   H6
CONECT      C6     4 C5   C7   H7   H8
CONECT      C7     4 C3   C6   H9   H10
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 N2
CONECT      H12    1 N1
END   
HET    QPT             25
HETNAM     QPT carboplatin
FORMUL      QPT    C6 H12 N2 O4 Pt1 2+

RESIDUE   QPU     67
CONECT      C1A    4 C2A  C7A  N4B  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C6A    4 C5A  H6A H6AA H6AB
CONECT      C7A    4 C1A  C5A  O6A  H7A
CONECT      O2A    2 C2A HO2A
CONECT      O3A    2 C3A HO3A
CONECT      O4A    2 C4A HO4A
CONECT      O6A    2 C7A HO6A
CONECT      C1B    4 C2B  O5B  O4C  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  N4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  H6B H6BA H6BB
CONECT      N4B    3 C1A  C4B HN4B
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O5C  H1C H1CA
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O2C    2 C2C HO2C
CONECT      O3C    2 C3C HO3C
CONECT      O4C    2 C1B  C4C
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C HO6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      H7A    1 C7A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT     HO6A    1 O6A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     H6BB    1 C6B
CONECT     HN4B    1 N4B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO2C    1 O2C
CONECT     HO3C    1 O3C
CONECT     HO6C    1 O6C
END   
HET    QPU             67
HETNAM     QPU 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,
HETNAM   2 QPU 3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-gl
HETNAM   3 QPU ucopyranosyl)-D-glucitol
FORMUL      QPU    C19 H35 N1 O12

RESIDUE   QQ1     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C24    3 N23  N25  H24
CONECT      C10    3 N11  N9   H10
CONECT      C4     3 C3   C5   C7
CONECT      C21    3 C22  C26  N20
CONECT      C7     3 C4   C8   N11
CONECT      C8     3 C7   C19  N9
CONECT      C22    3 C21  N23  N28
CONECT      C26    3 C21  N25  S27
CONECT      C19    3 C8   N20  S27
CONECT      C16    4 C15  C17 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C17    4 C16  C18 H171 H172
CONECT      C14    4 C15  C13 H141 H142
CONECT      C18    4 C17  C13 H181 H182
CONECT      C13    4 C14  C18  C12  H13
CONECT      C12    4 C13  N9  H121 H122
CONECT      N23    2 C24  C22
CONECT      N25    2 C24  C26
CONECT      N11    2 C10  C7
CONECT      N20    2 C21  C19
CONECT      N9     3 C10  C8   C12
CONECT      N28    3 C22 H281 H282
CONECT      S27    2 C26  C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H24    1 C24
CONECT      H10    1 C10
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    QQ1             50
HETNAM     QQ1 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]TH
HETNAM   2 QQ1 IAZOLO[4,5-E]PYRIMIDIN-7-AMINE
FORMUL      QQ1    C21 H22 N6 S1

RESIDUE   QQ2     60
CONECT      C22    3 C21  C23  H22
CONECT      C1     3 N2   N6   H1
CONECT      C5     3 C4   N6   N19
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   N7
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C11  C9   C33
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  N7
CONECT      C12    3 C11  C13  H12
CONECT      C17    2 C16  N18
CONECT      C16    4 C17  N7  H161 H162
CONECT      C13    3 C8   C12  CL1
CONECT      C20    3 N19  C21  C25
CONECT      N2     2 C1   C3
CONECT      N6     2 C1   C5
CONECT      N7     3 C3   C8   C16
CONECT      N18    1 C17
CONECT      N19    3 C5   C20  H19
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C22  C24  O26
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      O26    2 C23  C27
CONECT      C27    4 O26  C28 H271 H272
CONECT      C28    4 C27  C29  O33  H28
CONECT      C29    4 C28  N30 H291 H292
CONECT      N30    3 C29  C31  C32
CONECT      C31    4 N30 H311 H312 H313
CONECT      C32    4 N30 H321 H322 H323
CONECT      O33    2 C28  H33
CONECT      CL1    1 C13
CONECT      C33    4 C10 H331 H332 H333
CONECT      H22    1 C22
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    QQ2             60
HETNAM     QQ2 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMIN
HETNAM   2 QQ2 O)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMIN
HETNAM   3 QQ2 O]ACETONITRILE
FORMUL      QQ2    C24 H27 Cl1 N6 O2

RESIDUE   QQ3     42
CONECT      C8     4 C7  H81C H82C H83C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C12  N1   H5
CONECT      C12    4 C5   C18 H121 H122
CONECT      C18    3 C12  O4   O3
CONECT      O4     2 C18  H4
CONECT      O3     1 C18
CONECT      N1     3 C5   C4   C2
CONECT      C4     3 N1   O1   C3
CONECT      O1     1 C4
CONECT      C3     3 C4   C10  C1
CONECT      C10    3 C3   C14  N2
CONECT      C14    4 C10 H141 H142 H143
CONECT      N2     2 C10  C11
CONECT      C11    3 N2   C15  C9
CONECT      C15    3 C11  C17  H15
CONECT      C17    3 C15  C16  H17
CONECT      C16    3 C17  C13  H16
CONECT      C13    3 C16  C9   H13
CONECT      C9     3 C11  C13  C1
CONECT      C1     3 C3   C9   C2
CONECT      C2     3 N1   C1   O2
CONECT      O2     1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 O4
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    QQ3             42
HETNAM     QQ3 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C
HETNAM   2 QQ3 ]QUINOLIN-2-YL)HEXANOIC ACID
FORMUL      QQ3    C18 H18 N2 O4

RESIDUE   QQ7    126
CONECT      N01    3 C01  C04  C05
CONECT      C01    4 N01  C02  N02  H1
CONECT      C02    4 C01  N03  N04  H2
CONECT      N02    3 C01  C07  C08
CONECT      N03    3 C02  C03  C05
CONECT      N04    3 C02  C06  C08
CONECT      C03    4 N03  N05  H3   H4
CONECT      C04    4 N01  N11  H5   H6
CONECT      C05    3 N01  N03  O01
CONECT      C06    4 N04  N06  H7   H8
CONECT      C07    4 N02  N12  H9   H10
CONECT      C08    3 N02  N04  O02
CONECT      O01    1 C05
CONECT      O02    1 C08
CONECT      N05    3 C03  C09  C10
CONECT      N06    3 C06  C09  C11
CONECT      C09    4 N05  N06  C12  H11
CONECT      C10    3 N05  O04  N08
CONECT      C11    3 N06  O03  N07
CONECT      O03    1 C11
CONECT      N07    3 C11  C12  C13
CONECT      O04    1 C10
CONECT      N08    3 C10  C12  C14
CONECT      C12    4 C09  N07  N08  H12
CONECT      C13    4 N07  N10  H13  H14
CONECT      C14    4 N08  N09  H15  H16
CONECT      N09    3 C14  C15  C17
CONECT      N10    3 C13  C15  C16
CONECT      N11    3 C04  C19  C20
CONECT      N12    3 C07  C19  C21
CONECT      C15    4 N09  N10  C18  H17
CONECT      C16    3 N10  O05  N13
CONECT      C17    3 N09  O06  N14
CONECT      O05    1 C16
CONECT      N13    3 C16  C18  C
CONECT      O06    1 C17
CONECT      N14    3 C17  C18  C41
CONECT      C18    4 C15  N13  N14  H18
CONECT      C19    4 N11  N12  C22  H19
CONECT      C20    3 N11  O08  N16
CONECT      C21    3 N12  O07  N15
CONECT      O07    1 C21
CONECT      N15    3 C21  C22  C39
CONECT      O08    1 C20
CONECT      N16    3 C20  C22  C40
CONECT      C22    4 C19  N15  N16  H20
CONECT      N17    3 C23  C24  C39
CONECT      N18    3 C24  C25  C40
CONECT      C23    3 N17  O10  N20
CONECT      C24    4 N17  N18  C27  H21
CONECT      C25    3 N18  O09  N19
CONECT      O09    1 C25
CONECT      N19    3 C25  C26  C27
CONECT      O10    1 C23
CONECT      N20    3 C23  C27  C28
CONECT      C26    4 N19  N21  H22  H23
CONECT      C27    4 C24  N19  N20  H24
CONECT      C28    4 N20  N22  H25  H26
CONECT      N21    3 C26  C29  C30
CONECT      N22    3 C28  C30  C31
CONECT      C29    3 N21  O12  N24
CONECT      C30    4 N21  N22  C34  H27
CONECT      C31    3 N22  O11  N23
CONECT      O11    1 C31
CONECT      N23    3 C31  C32  C34
CONECT      O12    1 C29
CONECT      N24    3 C29  C33  C34
CONECT      C32    4 N23  N26  H28  H29
CONECT      C33    4 N24  N25  H30  H31
CONECT      C34    4 C30  N23  N24  H32
CONECT      N25    3 C33  C35  C36
CONECT      N26    3 C32  C36  C37
CONECT      C35    3 N25  O    N
CONECT      C36    4 N25  N26  C38  H33
CONECT      C37    3 N26  O13  N27
CONECT      O13    1 C37
CONECT      N27    3 C37  C38  C
CONECT      O      1 C35
CONECT      N      3 C35  C38  C41
CONECT      C38    4 C36  N27  N    H34
CONECT      C39    4 N15  N17  H35  H36
CONECT      C40    4 N16  N18  H37  H38
CONECT      C41    4 N14  N    H39  H40
CONECT      C      4 N13  N27  H41  H42
CONECT      H1     1 C01
CONECT      H2     1 C02
CONECT      H3     1 C03
CONECT      H4     1 C03
CONECT      H5     1 C04
CONECT      H6     1 C04
CONECT      H7     1 C06
CONECT      H8     1 C06
CONECT      H9     1 C07
CONECT      H10    1 C07
CONECT      H11    1 C09
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C22
CONECT      H21    1 C24
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C28
CONECT      H26    1 C28
CONECT      H27    1 C30
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 C33
CONECT      H31    1 C33
CONECT      H32    1 C34
CONECT      H33    1 C36
CONECT      H34    1 C38
CONECT      H35    1 C39
CONECT      H36    1 C39
CONECT      H37    1 C40
CONECT      H38    1 C40
CONECT      H39    1 C41
CONECT      H40    1 C41
CONECT      H41    1 C
CONECT      H42    1 C
END   
HET    QQ7            126
HETNAM     QQ7 cucurbit[7]uril
FORMUL      QQ7    C42 H42 N28 O14

RESIDUE   QQQ     28
CONECT      O11    2 S10 HO11
CONECT      S10    4 O11  O13  O12  C8
CONECT      O13    1 S10
CONECT      O12    1 S10
CONECT      C8     3 S10  N7   N9
CONECT      N7     2 C8   C3
CONECT      C3     3 N7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   N9
CONECT      N9     3 C8   C2   C14
CONECT      C14    4 N9   C15  C16  H14
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C14  H16 H16A H16B
CONECT     HO11    1 O11
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    QQQ             28
HETNAM     QQQ 1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
FORMUL      QQQ    C10 H12 N2 O3 S1

RESIDUE   QQV     53
CONECT      O12    1 S1
CONECT      S1     4 O12  O11  C13  C4
CONECT      O11    1 S1
CONECT      C13    3 S1   C24  C25
CONECT      C24    3 C13  C27  H24
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C26  H28
CONECT      C26    3 C28  C25  H26
CONECT      C25    3 C13  C26  H25
CONECT      C4     4 S1   C7   C6   H4
CONECT      C7     4 C4   C5  H71C H72C
CONECT      C6     4 C4   C2  H61C H62C
CONECT      C2     4 C6   C5   C3   H2
CONECT      C5     4 C7   C2   C9   H5
CONECT      C9     3 C5   N17  O16
CONECT      N17    3 C9   C21  H17
CONECT      C21    4 N17  C14 H211 H212
CONECT      C14    3 C21  N10  HXT
CONECT      N10    2 C14  H10
CONECT      O16    1 C9
CONECT      C3     3 C2   O15  N8
CONECT      O15    1 C3
CONECT      N8     3 C3   C19  C20
CONECT      C19    4 N8   C23 H191 H192
CONECT      C23    4 C19  O18 H231 H232
CONECT      O18    2 C23  C22
CONECT      C22    4 O18  C20 H221 H222
CONECT      C20    4 N8   C22 H201 H202
CONECT      HXT    1 C14
CONECT      H4     1 C4
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H17    1 N17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H10    1 N10
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    QQV             53
HETNAM     QQV (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbo
HETNAM   2 QQV nyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
FORMUL      QQV    C19 H25 N3 O5 S1

RESIDUE   QQX     34
CONECT      OP3    2 P    HP3
CONECT      S1P    1 P
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      P      4 OP3  S1P  O3'  O2'
xxCONECT      HP3    1 OP3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
END   
HET    QQX             34
HETSYN     QQX ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
HETNAM     QQX [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sul
HETNAM   2 QQX fanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap
HETNAM   3 QQX hosphol-6-yl]methanol
FORMUL      QQX    C10 H12 N5 O5 P1 S1

RESIDUE   QQY     34
CONECT      OP3    1 P
CONECT      S1P    2 P    H1P
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  P
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  H61N H62N
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C2   C4
CONECT      P      4 OP3  S1P  O3'  O2'
CONECT      H1P    1 S1P
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H8     1 C8
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H2     1 C2
END   
HET    QQY             34
HETNAM     QQY [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-
HETNAM   2 QQY 2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxap
HETNAM   3 QQY hosphol-6-yl]methanol
FORMUL      QQY    C10 H12 N5 O5 P1 S1

RESIDUE   QRG     38
CONECT      CAO    3 OAC  CAB  NAL
CONECT      OAC    1 CAO
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      NAL    3 CAO  CAT HNAL
CONECT      CAT    4 NAL  CAR  CAK  HAT
CONECT      CAR    3 CAT  OAF  N
CONECT      OAF    1 CAR
CONECT      CAK    4 CAT  CAP  HAK HAKA
CONECT      CAP    3 CAK  OAG  OAD
CONECT      OAG    1 CAP
CONECT      OAD    2 CAP HOAD
CONECT      N      3 CAR  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      O      2 C    HO
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAL    1 NAL
CONECT      HAT    1 CAT
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HOAD    1 OAD
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HO     1 O
END   
HET    QRG             38
HETNAM     QRG N-acetyl-L-alpha-aspartyl-L-methionine
FORMUL      QRG    C11 H18 N2 O6 S1

RESIDUE   QRO     31
CONECT      OAA    1 CAN
CONECT      CAN    3 OAA  OAD  CAR
CONECT      OAD    2 CAN  H1
CONECT      CAR    3 CAN  NAL  CAS
CONECT      NAL    3 CAR  CAT  H11
CONECT      CAT    3 NAL  OAB  NAM
CONECT      OAB    1 CAT
CONECT      NAM    3 CAT  CAU  H2
CONECT      CAU    3 NAM  OAC  CAS
CONECT      OAC    1 CAU
CONECT      CAS    3 CAR  CAU  CAK
CONECT      CAK    4 CAS  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAO  H6   H7
CONECT      CAO    3 CAJ  CAI  CAG
CONECT      CAI    3 CAO  CAQ  H8
CONECT      CAQ    3 CAI  FAF  CAP
CONECT      FAF    1 CAQ
CONECT      CAP    3 CAQ  FAE  CAH
CONECT      FAE    1 CAP
CONECT      CAH    3 CAP  CAG  H9
CONECT      CAG    3 CAO  CAH  H10
CONECT      H1     1 OAD
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAI
CONECT      H9     1 CAH
CONECT      H10    1 CAG
CONECT      H11    1 NAL
END   
HET    QRO             31
HETNAM     QRO 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetra
HETNAM   2 QRO hydropyrimidine-4-carboxylic acid
FORMUL      QRO    C13 H10 F2 N2 O4

RESIDUE   QRP     38
CONECT      C      3 O    CA   NAU
CONECT      N      3 CA   CAN  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OAA    1 CAN
CONECT      CAH    4 CAI  CAJ  HAH HAHA
CONECT      CAI    4 CAH  CAT  HAI HAIA
CONECT      CAJ    4 CAH  NAU  HAJ HAJA
CONECT      CAN    3 N    OAA  CAT
CONECT      CAT    4 CAI  CAN  NAU  HAT
CONECT      NAU    3 C    CAJ  CAT
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2 HNE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAT    1 CAT
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT     HNE1    1 NE1
END   
HET    QRP             38
HETSYN     QRP Brevianamide F, cyclo-L-Trp-L-Pro
HETNAM     QRP (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]
HETNAM   2 QRP pyrazine-1,4-dione
FORMUL      QRP    C16 H17 N3 O2

RESIDUE   QRW     55
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N8   N11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  C13
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  H12 H12A H12B
CONECT      C13    4 C10  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C19  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 C26  F32  F33  F34
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT      F34    1 C31
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    QRW             55
HETNAM     QRW 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]me
HETNAM   2 QRW thyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
FORMUL      QRW    C24 H21 F3 N6 O1

RESIDUE   QRX     57
CONECT      C1     3 C2   N6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   H5
CONECT      N6     2 C1   C5
CONECT      C7     3 C1   N8   N11
CONECT      N8     2 C7   N9
CONECT      N9     2 N8   C10
CONECT      C10    3 N9   N11  C15
CONECT      N11    3 C7   C10  C12
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C10  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C19  N24  O25
CONECT      N24    3 C23  C26 HN24
CONECT      O25    1 C23
CONECT      C26    4 N24  C27  H26 H26A
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  F34
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  F33
CONECT      F33    1 C32
CONECT      F34    1 C28
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    QRX             57
HETNAM     QRX N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)
HETNAM   2 QRX -4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
FORMUL      QRX    C24 H23 F2 N7 O1

RESIDUE   QSC     20
CONECT      CAE    4 CCL  HAE HAEA HAEB
CONECT      CAT    3 CAY  CAZ  HAT
CONECT      CAY    3 CAT  CBE  HAY
CONECT      CAZ    3 CAT  CBF  HAZ
CONECT      CBE    3 CAY  CCI  HBE
CONECT      CBF    3 CAZ  CCI  HBF
CONECT      NBR    3 CCL HNBR  H2
CONECT      CCI    3 CBE  CBF  CCL
CONECT      CCL    4 CAE  NBR  CCI  HCL
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAT    1 CAT
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT     HNBR    1 NBR
CONECT      HCL    1 CCL
CONECT      H2     1 NBR
END   
HET    QSC             20
HETNAM     QSC (1R)-1-phenylethanamine
FORMUL      QSC    C8 H11 N1

RESIDUE   QSI     54
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  NE2
CONECT      OE1    1 CD
CONECT      NE2    3 CD  HN21 HN22
CONECT      C      3 CA   O    N10
CONECT      O      1 C
CONECT      N10    3 C    S    HN0
CONECT      S      4 N10  O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HN21    1 NE2
CONECT     HN22    1 NE2
CONECT      HN0    1 N10
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
END   
HET    QSI             54
HETNAM     QSI 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
FORMUL      QSI    C15 H22 N8 O8 S1

RESIDUE   QSN     35
CONECT      N1     3 O2   O3   C4
CONECT      O2     1 N1
CONECT      O3     1 N1
CONECT      C4     3 N1   C5   C10
CONECT      C5     3 C4   C6   N28
CONECT      C6     3 C5   C8   H6
CONECT      C8     3 C6   C9   C16
CONECT      C9     3 C8   C10  N12
CONECT      C10    3 C4   C9   H10
CONECT      N12    3 C9   C14 HN12
CONECT      C14    3 N12  N15  O27
CONECT      N15    3 C14  C16  N18
CONECT      C16    3 C8   N15  O17
CONECT      O17    1 C16
CONECT      N18    3 N15  S20 HN18
CONECT      S20    4 N18  O21  O22  C23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C23    4 S20  H23 H23A H23B
CONECT      O27    1 C14
CONECT      N28    3 C5   C29  C34
CONECT      C29    3 N28  N31  H29
CONECT      N31    2 C29  C32
CONECT      C32    3 N31  C34  H32
CONECT      C34    3 N28  C32  H34
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT     HN18    1 N18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT      H34    1 C34
END   
HET    QSN             35
HETNAM     QSN N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroqu
HETNAM   2 QSN inazolin-3(2H)-yl]methanesulfonamide
FORMUL      QSN    C12 H10 N6 O6 S1

RESIDUE   QSO     33
CONECT      C2     3 C3   O1   H2
CONECT      C4     3 C4A  C3   O2
CONECT      O4     2 C7   HO4
CONECT      C4A    3 C4   C8A  C5
CONECT      C8A    3 C4A  C8   O1
CONECT      C7     3 O4   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4A  C6   O3
CONECT      C8     3 C8A  C7   H8
CONECT      C3     3 C2   C4   C1'
CONECT      O1     2 C2   C8A
CONECT      C1'    3 C3   C2'  C6'
CONECT      O2     1 C4
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  O5
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O5     2 C4'  CM
CONECT      O3     2 C5   HO3
CONECT      CM     4 O5   HM1  HM2  HM3
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HO3    1 O3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    QSO             33
HETSYN     QSO Biochanin A
HETNAM     QSO 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
FORMUL      QSO    C16 H12 O5

RESIDUE   QTP     48
CONECT      O2A    2 PA   H1
CONECT      PA     4 O2A  O1A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O3G  O2G  O1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG   H3
CONECT      O1G    2 PG   H4
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5   H6
CONECT      C4'    4 C5'  C3'  O4'  H7
CONECT      C3'    4 C4'  O3'  C2'  H8
CONECT      O3'    2 C3'  H9
CONECT      C2'    4 C3'  C1'  H10  H11
CONECT      C1'    4 C2'  O4'  N9   H12
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H13
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H14
CONECT      C1     3 C2   C6   H15
CONECT      C6     3 C5   C1   C7
CONECT      C7     4 C6   H16  H17  H18
CONECT      H1     1 O2A
CONECT      H2     1 O2B
CONECT      H3     1 O2G
CONECT      H4     1 O1G
CONECT      H5     1 C5'
CONECT      H6     1 C5'
CONECT      H7     1 C4'
CONECT      H8     1 C3'
CONECT      H9     1 O3'
CONECT      H10    1 C2'
CONECT      H11    1 C2'
CONECT      H12    1 C1'
CONECT      H13    1 C8
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C7
CONECT      H17    1 C7
CONECT      H18    1 C7
END   
HET    QTP             48
HETNAM     QTP 3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p
HETNAM   2 QTP hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl
HETNAM   3 QTP }-7-methyl-3H-imidazo[4,5-b]pyridine
FORMUL      QTP    C12 H18 N3 O12 P3

RESIDUE   QTR      1
END   
HET    QTR              1
HETNAM     QTR OXYGEN OF QUINONE
FORMUL      QTR    O1

RESIDUE   QUA     30
CONECT      O12    1 C11
CONECT      C11    3 O12  C2   O1'
CONECT      C2     3 C11  N1   C3
CONECT      N1     2 C2   C9
CONECT      C3     3 C2   C4   HC3
CONECT      C9     3 N1   C8   C10
CONECT      C4     3 C3   C10  C13
CONECT      C8     4 C9   O16  C7   HC8
CONECT      C10    3 C9   C4   C5
CONECT      O16    2 C8   H16
CONECT      C7     4 C8   C6  HC71 HC72
CONECT      C13    4 C4   O15  C14  H13
CONECT      O15    2 C13  H15
CONECT      C5     3 C10  C6   HC5
CONECT      C14    4 C13 H141 H142 H143
CONECT      C6     3 C7   C5   HC6
CONECT      O1'    2 C11  H1'
CONECT      HC3    1 C3
CONECT      HC8    1 C8
CONECT      H16    1 O16
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      H13    1 C13
CONECT      H15    1 O15
CONECT      HC5    1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HC6    1 C6
CONECT      H1'    1 O1'
END   
HET    QUA             30
HETNAM     QUA 8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
FORMUL      QUA    C12 H13 N1 O4

RESIDUE   QUB     28
CONECT      C5     3 C6   C4   C1
CONECT      C6     3 C5   C7   H1
CONECT      C7     3 C6   C8   H2
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C8   C4   H4
CONECT      C4     3 C5   C9   N1
CONECT      N1     2 C4   C3
CONECT      C3     3 N1   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C5   C2   C10
CONECT      C10    3 C1   N2   H7
CONECT      N2     2 C10  O1
CONECT      O1     2 N2   C11
CONECT      C11    4 O1   C12  H10  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  H14  H15
CONECT      H1     1 C6
CONECT      H2     1 C7
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
END   
HET    QUB             28
HETNAM     QUB (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
FORMUL      QUB    C13 H12 N2 O1

RESIDUE   QUD     72
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C6   H3
CONECT      C4     3 C7   C10  H4
CONECT      C5     3 C2   C11  H5
CONECT      C6     3 C3   C11  H6
CONECT      C7     3 C4   C12  H7
CONECT      C8     3 C9   C12  H8
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C4   C9   N31
CONECT      C11    3 C5   C6   O35
CONECT      C12    3 C7   C8   O35
CONECT      C13    3 N30  N31  N32
CONECT      C14    3 C26  N33  O34
CONECT      C15    3 C9   N30  H15
CONECT      C16    4 C18  C19 H161 H162
CONECT      C17    4 C20  C21 H171 H172
CONECT      C18    4 C16  C22 H181 H182
CONECT      C19    4 C16  C23 H191 H192
CONECT      C20    4 C17  C24 H201 H202
CONECT      C21    4 C17  C25 H211 H212
CONECT      C22    4 C18  C26 H221 H222
CONECT      C23    4 C19  C26 H231 H232
CONECT      C24    4 C20  C27 H241 H242
CONECT      C25    4 C21  C27 H251 H252
CONECT      C26    4 C14  C22  C23  H26
CONECT      C27    4 C24  C25  C29  H27
CONECT      C28    4 C29  N33 H281 H282
CONECT      C29    4 C27  C28  N30  H29
CONECT      N30    3 C13  C15  C29
CONECT      N31    2 C10  C13
CONECT      N32    3 C13 H321 H322
CONECT      N33    3 C14  C28  H33
CONECT      O34    1 C14
CONECT      O35    2 C11  C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT     H321    1 N32
CONECT     H322    1 N32
CONECT      H26    1 C26
CONECT      H33    1 N33
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    QUD             72
HETNAM     QUD 2-AMINO-3-{(1R)-1-CYCLOHEXYL-2-[(CYCLOHEXYLCARBONYL)AMI
HETNAM   2 QUD NO]ETHYL}-6-PHENOXYQUINAZOLIN-3-IUM
FORMUL      QUD    C29 H37 N4 O2 1+

RESIDUE   QUE     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O30
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   O12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O29
CONECT      C9     3 C3   C10  O13
CONECT      C10    3 C9   C11  O27
CONECT      C11    3 C10  C14  O12
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  O24
CONECT      C18    3 C17  C19  O23
CONECT      C19    3 C14  C18  H19
CONECT      O12    2 C4   C11
CONECT      O13    1 C9
CONECT      O23    2 C18  HO3
CONECT      O24    2 C17  HO4
CONECT      O27    2 C10  HO7
CONECT      O29    2 C6   HO9
CONECT      O30    2 C2   HO0
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      HO3    1 O23
CONECT      HO4    1 O24
CONECT      HO7    1 O27
CONECT      HO9    1 O29
CONECT      HO0    1 O30
END   
HET    QUE             32
HETSYN     QUE QUERCETIN
HETNAM     QUE 3,5,7,3',4'-PENTAHYDROXYFLAVONE
FORMUL      QUE    C15 H10 O7

RESIDUE   QUI     19
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C10
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 N4   C5   C9
CONECT      C      3 C2   O1   O2
CONECT      O1     1 C
CONECT      O2     2 C    HO2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HO2    1 O2
END   
HET    QUI             19
HETNAM     QUI 2-CARBOXYQUINOXALINE
FORMUL      QUI    C9 H6 N2 O2

RESIDUE   QUL     49
CONECT      N1     2 C1A  C2A
CONECT      C2     3 C3   C2A  H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C6     3 N6   C5A  C6A
CONECT      N6     3 C6   C1'  HN6
CONECT      N7     3 C6A  C8A  HN7
CONECT      C8     3 C9   C8A  H8
CONECT      C9     3 C8   C10  H9
CONECT      C1'    4 N6   C2'  H1' H1'A
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10 C11A  H11
CONECT      C1A    3 N1  C11A  C6A
CONECT     C11A    3 C11  C1A  C8A
CONECT      C2'    4 C1'  N3'  H2' H2'A
CONECT      C2A    3 N1   C2   C5A
CONECT      N3'    3 C2'  C4'  C4X
CONECT      C4'    4 N3'  C5'  H4' H4'A
CONECT      C4X    4 N3'  C5X  H4X H4XA
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      C5A    3 C5   C6   C2A
CONECT      C5X    4 C4X  H5X H5XA H5XB
CONECT      C6A    3 C6   N7   C1A
CONECT      C8A    3 N7   C8  C11A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H1'A    1 C1'
CONECT     H2'A    1 C2'
CONECT     H4'A    1 C4'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H4X    1 C4X
CONECT      H5X    1 C5X
CONECT     H4XA    1 C4X
CONECT     H5XA    1 C5X
CONECT     H5XB    1 C5X
END   
HET    QUL             49
HETNAM     QUL N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-
HETNAM   2 QUL 1,2-diamine
FORMUL      QUL    C21 H24 N4

RESIDUE   QUM     58
CONECT      C2     3 C3   C1   O15
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      C11    3 C4   C12  N10
CONECT      C12    3 C11  C1   C9
CONECT      C1     3 C2   C12  H1
CONECT      N10    3 C11  C14  H10
CONECT      C14    3 N10  C13  C5
CONECT      C13    3 C14  C9   C8
CONECT      C9     3 C12  C13  N18
CONECT      C5     3 C14  C6   H5
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C13  C7   H8
CONECT      N18    2 C9   C19
CONECT      C19    4 N18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23  C27  C25
CONECT      C27    4 N24  C28 H271 H272
CONECT      C25    4 N24  C26 H251 H252
CONECT      C28    4 C27  CL3 H281 H282
CONECT      C26    4 C25  CL2 H261 H262
CONECT      CL1    1 C6
CONECT      O15    2 C2   C17
CONECT      C17    4 O15 H171 H172 H173
CONECT      CL2    1 C26
CONECT      CL3    1 C28
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H10    1 N10
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    QUM             58
HETSYN     QUM N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6
HETSYN   2 QUM -CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
HETNAM     QUM QUINACRINE MUSTARD
FORMUL      QUM    C23 H28 Cl3 N3 O1

RESIDUE   QUN     58
CONECT      C1     3 C2   C6   O
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H61
CONECT      N1     2 C4   C7
CONECT      C7     3 N1   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C5   C8   N2
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  C12  CL
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      CL     1 C11
CONECT      O      2 C1   C14
CONECT      C14    4 O   H141 H142 H143
CONECT      N2     3 C9   C15 HN21
CONECT      C15    4 N2   C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N3  H191 H192
CONECT      N3     3 C19  C20  C21
CONECT      C20    4 N3   C22 H201 H202
CONECT      C21    4 N3   C23 H211 H212
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HN21    1 N2
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    QUN             58
HETSYN     QUN 6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-ME
HETSYN   2 QUN THOXYACRIDINE
HETNAM     QUN QUINACRINE
FORMUL      QUN    C23 H30 Cl1 N3 O1

RESIDUE   QUO     59
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   C7
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 N9   C7   H8
CONECT      C10    4 C7   N11 H101 H102
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13 HO13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14 HO14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C12  C15 H161 H162
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     HO14    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    QUO             59
HETNAM     QUO 2-AMINO-7-DEAZA-(2'',3''-DIHYDROXY-CYCLOPENTYLAMINO)-GU
HETNAM   2 QUO ANOSINE-5'-MONOPHOSPHATE
FORMUL      QUO    C17 H26 N5 O10 P1

RESIDUE   QUS     20
CONECT      C01    3 C02  O16  O17
CONECT      C02    4 C01  C03  NP3  H02
CONECT      C03    4 C02  N14 H031 H032
CONECT      C04    3 N14  N15  O18
CONECT      C05    3 N15  O19  O20
CONECT      NP3    3 C02 HP31 HP32
CONECT      N14    3 C03  C04  O20
CONECT      N15    3 C04  C05  H15
CONECT      O16    1 C01
CONECT      O17    2 C01  H17
CONECT      O18    1 C04
CONECT      O19    1 C05
CONECT      O20    2 C05  N14
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     HP31    1 NP3
CONECT     HP32    1 NP3
CONECT      H15    1 N15
CONECT      H17    1 O17
END   
HET    QUS             20
HETSYN     QUS QUISQUALATE
HETNAM     QUS (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PRO
HETNAM   2 QUS PIONIC ACID
FORMUL      QUS    C5 H7 N3 O5

RESIDUE   QUV    180
CONECT      C1     4 C2   O1A  H1   H1A
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAA  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C1A    4 O1A  C2A  O6A H1AA
CONECT      O1A    2 C1   C1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      C6A    4 C5M  NAZ H6AA H6AB
CONECT      O6A    2 C1A  C5M
CONECT      CAA    3 N2   OAA  CAB
CONECT      OAA    1 CAA
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      NAZ    3 C6A  CCI HNAZ
CONECT      CCI    3 NAZ  NCJ  OCK
CONECT      NCJ    3 CCI  CCU HNCJ
CONECT      OCK    1 CCI
CONECT      CCL    3 CCM  CCQ  CCU
CONECT      CCM    3 CCL  CCN  HCM
CONECT      CCN    3 CCM  CCO  HCN
CONECT      CCO    3 CCN  CCP  HCO
CONECT      CCP    3 CCO  CCQ  HCP
CONECT      CCQ    3 CCL  CCP  CCR
CONECT      CCR    3 CCQ  CCS  HCR
CONECT      CCS    3 CCR  CCT  HCS
CONECT      CCT    3 CCS  CCU  HCT
CONECT      CCU    3 NCJ  CCL  CCT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT     H1AA    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H5M    1 C5M
CONECT     H6AA    1 C6A
CONECT     H6AB    1 C6A
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
CONECT     HNAZ    1 NAZ
CONECT     HNCJ    1 NCJ
CONECT      HCM    1 CCM
CONECT      HCN    1 CCN
CONECT      HCO    1 CCO
CONECT      HCP    1 CCP
CONECT      HCR    1 CCR
CONECT      HCS    1 CCS
CONECT      HCT    1 CCT
END   
HET    QUV            180
HETNAM     QUV N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)
HETNAM   2 QUV amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctad
HETNAM   3 QUV ecan-2-yl]hexacosanamide
FORMUL      QUV    C61 H107 N3 O9

RESIDUE   QUX    161
CONECT      C1A    4 C2A  O6A  CAG  H1A
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C5M    4 C4A  C6A  O6A  H5M
CONECT      O5M    2 C6A HO5M
CONECT      C6A    4 C5M  O5M  H6A H6AA
CONECT      O6A    2 C1A  C5M
CONECT      CAG    4 C1A  CAL  HAG HAGA
CONECT      CAL    4 CAG  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  NBF  HAM
CONECT      CAN    4 CAM  CAO  OBD  HAN
CONECT      CAO    4 CAN  CAP  OBE  HAO
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  HBC HBCA HBCB
CONECT      OBD    2 CAN HOBD
CONECT      OBE    2 CAO HOBE
CONECT      NBF    3 CAM  CBG HNBF
CONECT      CBG    3 NBF  OBH  CBI
CONECT      OBH    1 CBG
CONECT      CBI    4 CBG  CBK  HBI HBIA
CONECT      CBK    4 CBI  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBY  HBX HBXA
CONECT      CBY    4 CBX  CBZ  HBY HBYA
CONECT      CBZ    4 CBY  CCA  HBZ HBZA
CONECT      CCA    4 CBZ  CCB  HCA HCAA
CONECT      CCB    4 CCA  CCC  HCB HCBA
CONECT      CCC    4 CCB  CCD  HCC HCCA
CONECT      CCD    4 CCC  CCE  HCD HCDA
CONECT      CCE    4 CCD  CCF  HCE HCEA
CONECT      CCF    4 CCE  CCG  HCF HCFA
CONECT      CCG    4 CCF  CCH  HCG HCGA
CONECT      CCH    4 CCG  HCH HCHA HCHB
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H5M    1 C5M
CONECT     HO5M    1 O5M
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT     HNBF    1 NBF
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT     HCHB    1 CCH
END   
HET    QUX            161
HETNAM     QUX N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-t
HETNAM   2 QUX rihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hex
HETNAM   3 QUX acosanamide
FORMUL      QUX    C51 H101 N1 O8

RESIDUE   QUY    172
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  CAZ  HAY HAYA
CONECT      CAZ    3 CAY  OBA  NBB
CONECT      OBA    1 CAZ
CONECT      NBB    3 CAZ  CBC HNBB
CONECT      CBC    4 NBB  CBD  CBV  HBC
CONECT      CBD    4 CBC  OBE  CBF  HBD
CONECT      OBE    2 CBD HOBE
CONECT      CBF    4 CBD  OBG  CBH  HBF
CONECT      OBG    2 CBF HOBG
CONECT      CBH    4 CBF  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBL  CBN  HBM HBMA
CONECT      CBN    4 CBM  CBO  HBN HBNA
CONECT      CBO    4 CBN  CBP  HBO HBOA
CONECT      CBP    4 CBO  CBQ  HBP HBPA
CONECT      CBQ    4 CBP  CBR  HBQ HBQA
CONECT      CBR    4 CBQ  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  HBU HBUA HBUB
CONECT      CBV    4 CBC  OBW  HBV HBVA
CONECT      OBW    2 CBV  CBX
CONECT      CBX    4 OBW  OBY  CBZ  HBX
CONECT      OBY    2 CBX  CCF
CONECT      CBZ    4 CBX  OCA  CCB  HBZ
CONECT      OCA    2 CBZ HOCA
CONECT      CCB    4 CBZ  OCC  CCD  HCB
CONECT      OCC    2 CCB HOCC
CONECT      CCD    4 CCB  OCE  CCF  HCD
CONECT      OCE    2 CCD HOCE
CONECT      CCF    4 OBY  CCD  CDA  HCF
CONECT      CDA    3 CCF  NDA  ODA
CONECT      NDA    3 CDA  CDB HNDA
CONECT      ODA    1 CDA
CONECT      CDB    4 NDA  CDC  HDB HDBA
CONECT      CDC    3 CDB  CDD  CDH
CONECT      CDD    3 CDC  CDE  HDD
CONECT      CDE    3 CDD  CDF  HDE
CONECT      CDF    3 CDE  CDG  HDF
CONECT      CDG    3 CDF  CDH  HDG
CONECT      CDH    3 CDC  CDG  HDH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HNBB    1 NBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT     HOBE    1 OBE
CONECT      HBF    1 CBF
CONECT     HOBG    1 OBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HBUB    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBX    1 CBX
CONECT      HBZ    1 CBZ
CONECT     HOCA    1 OCA
CONECT      HCB    1 CCB
CONECT     HOCC    1 OCC
CONECT      HCD    1 CCD
CONECT     HOCE    1 OCE
CONECT      HCF    1 CCF
CONECT     HNDA    1 NDA
CONECT      HDB    1 CDB
CONECT     HDBA    1 CDB
CONECT      HDD    1 CDD
CONECT      HDE    1 CDE
CONECT      HDF    1 CDF
CONECT      HDG    1 CDG
CONECT      HDH    1 CDH
END   
HET    QUY            172
HETNAM     QUY (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,
HETNAM   2 QUY 4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethy
HETNAM   3 QUY l)oxane-2-carboxamide
FORMUL      QUY    C57 H104 N2 O9

RESIDUE   QUZ     16
CONECT      C01    3 C02  C10  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  N05  C09
CONECT      N05    2 C04  C06
CONECT      C06    3 N05  N07  H06
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  C09  H08
CONECT      C09    3 C04  C08  C10
CONECT      C10    3 C01  C09  H10
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H10    1 C10
END   
HET    QUZ             16
HETNAM     QUZ quinazoline
FORMUL      QUZ    C8 H6 N2

RESIDUE   QV4    108
CONECT      C1Q    4 C2Q  O5Q  O4P  H1Q
CONECT      C2Q    4 C1Q  C3Q  O2Q  H2Q
CONECT      C3Q    4 C2Q  C4Q  O3Q  H3Q
CONECT      C4Q    4 C3Q  C5Q  O4Q  H4Q
CONECT      C5Q    4 C4Q  C6Q  O5Q  H5Q
CONECT      C6Q    4 C5Q  O6Q H6Q1 H6Q2
CONECT      O2Q    2 C2Q HO2Q
CONECT      O3Q    2 C3Q HO3Q
CONECT      O4Q    2 C4Q HO4Q
CONECT      O5Q    2 C1Q  C5Q
CONECT      O6Q    2 C6Q HO6Q
CONECT      C1P    4 C2P  O5P  O4B  H1P
CONECT      C2P    4 C1P  C3P  O2P  H2P
CONECT      C3P    4 C2P  C4P  O3P  H3P
CONECT      C4P    4 C3P  C5P  O4P  H4P
CONECT      C5P    4 C4P  C6P  O5P  H5P
CONECT      C6P    4 C5P  O6P H6P1 H6P2
CONECT      O2P    2 C2P HO2P
CONECT      O3P    2 C3P HO3P
CONECT      O4P    2 C1Q  C4P
CONECT      O5P    2 C1P  C5P
CONECT      O6P    2 C6P HO6P
CONECT      C1B    4 C2B  O5B  O4T  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B  O6B H6B1 H6B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C1P  C4B
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B HO6B
CONECT      C1S    4 C2S  O5S  O1T  H1S
CONECT      C2S    4 C1S  C3S  O2S  H2S
CONECT      C3S    4 C2S  C4S  O3S  H3S
CONECT      C4S    4 C3S  C5S  N4S  H4S
CONECT      C5S    4 C4S  C6S  O5S  H5S
CONECT      C6S    4 C5S H6S1 H6S2 H6S3
CONECT      O2S    2 C2S HO2S
CONECT      O3S    2 C3S HO3S
CONECT      O5S    2 C1S  C5S
CONECT      N4S    3 C4S  C1T HN4S
CONECT      C1T    4 N4S  C2T  C6T  H1T
CONECT      C2T    4 C1T  C3T  O2T  H2T
CONECT      C3T    4 C2T  C4T  O3T  H3T
CONECT      C4T    4 C3T  C5T  O4T  H4T
CONECT      C5T    3 C4T  C6T  C7T
CONECT      C6T    3 C1T  C5T  H6T
CONECT      C7T    4 C5T  O7T H7T1 H7T2
CONECT      O2T    2 C2T HO2T
CONECT      O3T    2 C3T HO3T
CONECT      O4T    2 C1B  C4T
CONECT      O7T    2 C7T HO7T
CONECT      O1T    2 C1S HO1T
CONECT      H1Q    1 C1Q
CONECT      H2Q    1 C2Q
CONECT      H3Q    1 C3Q
CONECT      H4Q    1 C4Q
CONECT      H5Q    1 C5Q
CONECT     H6Q1    1 C6Q
CONECT     H6Q2    1 C6Q
CONECT     HO2Q    1 O2Q
CONECT     HO3Q    1 O3Q
CONECT     HO4Q    1 O4Q
CONECT     HO6Q    1 O6Q
CONECT      H1P    1 C1P
CONECT      H2P    1 C2P
CONECT      H3P    1 C3P
CONECT      H4P    1 C4P
CONECT      H5P    1 C5P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HO2P    1 O2P
CONECT     HO3P    1 O3P
CONECT     HO6P    1 O6P
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO6B    1 O6B
CONECT      H1S    1 C1S
CONECT      H2S    1 C2S
CONECT      H3S    1 C3S
CONECT      H4S    1 C4S
CONECT      H5S    1 C5S
CONECT     H6S1    1 C6S
CONECT     H6S2    1 C6S
CONECT     H6S3    1 C6S
CONECT     HO2S    1 O2S
CONECT     HO3S    1 O3S
CONECT     HN4S    1 N4S
CONECT      H1T    1 C1T
CONECT      H2T    1 C2T
CONECT      H3T    1 C3T
CONECT      H4T    1 C4T
CONECT      H6T    1 C6T
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     HO2T    1 O2T
CONECT     HO3T    1 O3T
CONECT     HO7T    1 O7T
CONECT     HO1T    1 O1T
END   
HET    QV4            108
HETNAM     QV4 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosy
HETNAM   2 QV4 l-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyr
HETNAM   3 QV4 anosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-e
HETNAM   4 QV4 n-1-yl]amino}-alpha-D-glucopyranose
FORMUL      QV4    C31 H53 N1 O23

RESIDUE   QV6     71
CONECT      CAA    4 CAY  HAA HAAA HAAB
CONECT      CAB    4 CAZ  HAB HABA HABB
CONECT      CAC    4 CBA  HAC HACA HACB
CONECT      CAD    4 CBB  HAD HADA HADB
CONECT      CAE    4 CBC  HAE HAEA HAEB
CONECT      OAF    1 CBJ
CONECT      OAG    1 CBK
CONECT      OAH    2 SBP HOAH
CONECT      OAI    1 SBP
CONECT      OAJ    2 SBQ HOAJ
CONECT      OAK    1 SBQ
CONECT      OAL    1 SBP
CONECT      OAM    1 SBQ
CONECT      CAN    3 CAO  CAR  HAN
CONECT      CAO    3 CAN  CAS  HAO
CONECT      CAP    3 CAQ  CBE  HAP
CONECT      CAQ    3 CAP  CBF  HAQ
CONECT      CAR    3 CAN  CBL  HAR
CONECT      CAS    3 CAO  CBM  HAS
CONECT      CAT    3 CAY  CBA  HAT
CONECT      CAU    3 CAZ  CBB  HAU
CONECT      CAV    3 CBD  CBH  HAV
CONECT      NAW    3 CBD  CBE HNAW
CONECT      NAX    3 CBF  CBG HNAX
CONECT      CAY    3 CAA  CAT  CBD
CONECT      CAZ    3 CAB  CAU  CBG
CONECT      CBA    3 CAC  CAT  CBH
CONECT      CBB    3 CAD  CAU  CBI
CONECT      CBC    3 CAE  CBG  CBI
CONECT      CBD    3 CAV  NAW  CAY
CONECT      CBE    3 CAP  NAW  CBN
CONECT      CBF    3 CAQ  NAX  CBO
CONECT      CBG    3 NAX  CAZ  CBC
CONECT      CBH    3 CAV  CBA  SBP
CONECT      CBI    3 CBB  CBC  SBQ
CONECT      CBJ    3 OAF  CBL  CBN
CONECT      CBK    3 OAG  CBM  CBO
CONECT      CBL    3 CAR  CBJ  CBM
CONECT      CBM    3 CAS  CBK  CBL
CONECT      CBN    3 CBE  CBJ  CBO
CONECT      CBO    3 CBF  CBK  CBN
CONECT      SBP    4 OAH  OAI  OAL  CBH
CONECT      SBQ    4 OAJ  OAK  OAM  CBI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HOAH    1 OAH
CONECT     HOAJ    1 OAJ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
END   
HET    QV6             71
HETNAM     QV6 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,
HETNAM   2 QV6 10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenes
HETNAM   3 QV6 ulfonic acid
FORMUL      QV6    C31 H28 N2 O8 S2

RESIDUE   QV7     59
CONECT      OAA    2 SBN HOAA
CONECT      OAB    1 SBN
CONECT      OAC    2 SBO HOAC
CONECT      OAD    1 SBO
CONECT      OAE    1 SBP
CONECT      OAF    1 SBP
CONECT      OAG    2 SBQ HOAG
CONECT      OAH    1 SBQ
CONECT      OAI    2 CBE HOAI
CONECT      OAJ    1 SBN
CONECT      OAK    1 SBO
CONECT      OAL    2 SBP HOAL
CONECT      OAM    1 SBQ
CONECT      CAN    3 CAQ  CBD  HAN
CONECT      CAO    3 CAR  CBC  HAO
CONECT      CAP    3 CAS  CBC  HAP
CONECT      CAQ    3 CAN  CBF  HAQ
CONECT      CAR    3 CAO  CBG  HAR
CONECT      CAS    3 CAP  CBG  HAS
CONECT      CAT    3 CAU  CBH  HAT
CONECT      CAU    3 CAT  CBM  HAU
CONECT      CAV    3 CBD  CBI  HAV
CONECT      CAW    3 CBH  CBL  HAW
CONECT      CAX    3 CBJ  CBL  HAX
CONECT      NAY    2 NAZ  CBC
CONECT      NAZ    2 NAY  CBD
CONECT      NBA    2 NBB  CBF
CONECT      NBB    2 NBA  CBK
CONECT      CBC    3 CAO  CAP  NAY
CONECT      CBD    3 CAN  CAV  NAZ
CONECT      CBE    3 OAI  CBJ  CBK
CONECT      CBF    3 CAQ  NBA  CBI
CONECT      CBG    3 CAR  CAS  SBN
CONECT      CBH    3 CAT  CAW  SBO
CONECT      CBI    3 CAV  CBF  SBP
CONECT      CBJ    3 CAX  CBE  SBQ
CONECT      CBK    3 NBB  CBE  CBM
CONECT      CBL    3 CAW  CAX  CBM
CONECT      CBM    3 CAU  CBK  CBL
CONECT      SBN    4 OAA  OAB  OAJ  CBG
CONECT      SBO    4 OAC  OAD  OAK  CBH
CONECT      SBP    4 OAE  OAF  OAL  CBI
CONECT      SBQ    4 OAG  OAH  OAM  CBJ
CONECT     HOAA    1 OAA
CONECT     HOAC    1 OAC
CONECT     HOAG    1 OAG
CONECT     HOAI    1 OAI
CONECT     HOAL    1 OAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    QV7             59
HETSYN     QV7 Ponceau S
HETNAM     QV7 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazeny
HETNAM   2 QV7 l]phenyl}diazenyl]naphthalene-2,7-disulfonic acid
FORMUL      QV7    C22 H16 N4 O13 S4

RESIDUE   QV8     40
CONECT      OAA    1 CAU
CONECT      OAB    1 CAV
CONECT      OAC    1 SBA
CONECT      OAD    2 SBA HOAD
CONECT      OAE    1 SBA
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAJ  CAM  HAI
CONECT      CAJ    3 CAI  CAN  HAJ
CONECT      CAK    3 CAG  CAR  HAK
CONECT      CAL    3 CAH  CAR  HAL
CONECT      CAM    3 CAI  CAW  HAM
CONECT      CAN    3 CAJ  CAX  HAN
CONECT      CAO    3 CAS  CAT  HAO
CONECT      CAP    3 CAS  CAY  HAP
CONECT      NAQ    3 CAR  CAT HNAQ
CONECT      CAR    3 CAK  CAL  NAQ
CONECT      CAS    3 CAO  CAP  SBA
CONECT      CAT    3 CAO  NAQ  CAZ
CONECT      CAU    3 OAA  CAW  CAY
CONECT      CAV    3 OAB  CAX  CAZ
CONECT      CAW    3 CAM  CAU  CAX
CONECT      CAX    3 CAN  CAV  CAW
CONECT      CAY    3 CAP  CAU  CAZ
CONECT      CAZ    3 CAT  CAV  CAY
CONECT      SBA    4 OAC  OAD  OAE  CAS
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HNAQ    1 NAQ
END   
HET    QV8             40
HETSYN     QV8 Acid blue 25
HETNAM     QV8 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sul
HETNAM   2 QV8 fonic acid
FORMUL      QV8    C20 H13 N1 O5 S1

RESIDUE   QWE     82
CONECT      C1     3 C2   C8A  S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   N
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C1   C4A  C8
CONECT      N      3 C5   CM1  CM2
CONECT      CM1    4 N   HM11 HM12 HM13
CONECT      CM2    4 N   HM21 HM22 HM23
CONECT      S      4 C1   O1S  O2S  N1
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N1     3 S    CA   H
CONECT      CA     4 N1   C    CB   HA
CONECT      C      3 CA   O    N11
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      N11    3 C    C21  C61
CONECT      C21    4 N11  C31  C1'  H21
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 N11  C51  H61  H62
CONECT      C1'    4 C21  C2' H1'1 H1'2
CONECT      C2'    4 C1' C2'1 H2'1 H2'2
CONECT      S1     2 C52  C22
CONECT      O2     1C2'1
CONECT      C52    3 S1   C42  H5
CONECT      C22    3 S1  C2'1  N3
CONECT     C2'1    3 C2'  O2   C22
CONECT      C42    3 C52  N3   H43
CONECT      N3     2 C22  C42
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H      1 N1
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H5     1 C52
CONECT      H43    1 C42
END   
HET    QWE             82
HETSYN     QWE RWJ-50215
HETNAM     QWE amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo
HETNAM   2 QWE nyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)p
HETNAM   3 QWE ropyl]piperidin-1-yl}pentyl]amino}methaniminium
FORMUL      QWE    C29 H40 N7 O4 S2 1+

RESIDUE   QWI     50
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   C15  H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   N11 H101 H102
CONECT      N11    3 C10  C70  H11
CONECT      C15    4 C8   C70 H151 H152
CONECT      C17    4 C18  N1  H171 H172
CONECT      C18    4 C17  C70 H181 H182
CONECT      C20    4 C21  N1  H201 H202
CONECT      C21    4 C20  C70 H211 H212
CONECT      C22    3 N23  C31  N1
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  C31
CONECT      C70    4 N11  C15  C18  C21
CONECT      N27    3 C26  C29  H27
CONECT      C29    3 N27  N30  H29
CONECT      N30    2 C29  C31
CONECT      C31    3 C22  C26  N30
CONECT      N1     3 C17  C20  C22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 N11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT      H27    1 N27
CONECT      H29    1 C29
END   
HET    QWI             50
HETNAM     QWI 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
FORMUL      QWI    C20 H24 N6

RESIDUE    QX     19
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C9
CONECT      C5     3 C6   C9   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 N4   C5   C10
CONECT      C10    3 N1   C8   C9
CONECT      C11    3 C2   O12  O13
CONECT      O12    1 C11
CONECT      O13    2 C11  H13
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 O13
END   
HET    QX              19
HETNAM     QX  QUINOXALINE-2-CARBOXYLIC ACID
FORMUL      QX     C9 H6 N2 O2

RESIDUE   QY9     18
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      OAB    1 CAI
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAJ  HAF
CONECT      CAG    3 CAE  CAJ  HAG
CONECT      OAH    2 CAI  CAJ
CONECT      CAI    3 CAA  OAB  OAH
CONECT      CAJ    3 CAF  CAG  OAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    QY9             18
HETNAM     QY9 phenyl acetate
FORMUL      QY9    C8 H8 O2

RESIDUE   QYT     25
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C5
CONECT      C7     3 C6   N9   O10
CONECT      C11    3 S8   N9   O12
CONECT      C13    3 C14  N18  C4
CONECT      C14    3 C1   C13  N15
CONECT      C16    3 N15  C17  H16
CONECT      N18    2 C13  C17
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C7   C5   S8
CONECT      S8     2 C11  C6
CONECT      N9     3 C7   C11  HN9
CONECT      O10    1 C7
CONECT      O12    1 C11
CONECT      N15    2 C14  C16
CONECT      C17    3 C16  N18  H17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H17    1 C17
END   
HET    QYT             25
HETSYN     QYT 5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE
HETNAM     QYT (5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-
HETNAM   2 QYT DIONE
FORMUL      QYT    C12 H7 N3 O2 S1

RESIDUE   QZN     46
CONECT      CAA    4 CAH  H1   H2   H3
CONECT      CAH    4 CAA  CAI  H4   H5
CONECT      CAI    4 CAH  CAJ  H6   H7
CONECT      CAJ    4 CAI  CAK  H8   H9
CONECT      CAK    4 CAJ  CAL  H10  H11
CONECT      CAL    4 CAK  CAM  H12  H13
CONECT      CAM    4 CAL  CAN  H14  H15
CONECT      CAN    4 CAM  CAO  H16  H17
CONECT      CAO    4 CAN  CAR  H18  H19
CONECT      CAR    3 CAO  NAP  NAV
CONECT      NAP    2 CAR  CAT
CONECT      CAT    3 NAP  CAG  CAU
CONECT      CAG    3 CAT  CAQ  H20
CONECT      CAQ    3 CAG  CL   CAE
CONECT      CL     1 CAQ
CONECT      CAE    3 CAQ  CAF  H21
CONECT      CAF    3 CAE  CAU  H22
CONECT      CAU    3 CAT  CAF  CAS
CONECT      CAS    3 CAU  OAC  NAV
CONECT      OAC    1 CAS
CONECT      NAV    3 CAR  CAS  NAB
CONECT      NAB    3 NAV  H23  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAG
CONECT      H21    1 CAE
CONECT      H22    1 CAF
CONECT      H23    1 NAB
CONECT      H24    1 NAB
END   
HET    QZN             46
HETNAM     QZN 3-amino-7-chloro-2-nonylquinazolin-4(3H)-one
FORMUL      QZN    C17 H24 Cl1 N3 O1

RESIDUE     R     53
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N6   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    R               53
HETNAM     R   2'-DEOXY-N6-(R)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      R      C18 H22 N5 O7 P1

RESIDUE   R00     48
CONECT      N      3 C1   H1   H2
CONECT      C1     4 N    C2   C3   H
CONECT      C2     4 C1   O1   C10  H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      C10    4 C2   N2   H12  H13
CONECT      N2     3 C10  C11  H14
CONECT      C11    4 N2   C    C13  H15
CONECT      C      3 C11  O    OXT
CONECT      O      1 C
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H18
CONECT      C16    3 C14  C18  H19
CONECT      C17    3 C15  C19  H20
CONECT      C18    3 C16  C19  H21
CONECT      C19    3 C17  C18  H22
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H      1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    R00             48
HETNAM     R00 N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala
HETNAM   2 R00 nine
FORMUL      R00    C19 H24 N2 O3

RESIDUE   R01     49
CONECT      C1G    3 C1   C2G  C6G
CONECT      C1     3 C1G  O2   C4A
CONECT      O2     1 C1
CONECT      C4A    3 C1   C3A  C5A
CONECT      C3A    3 C4A  C2A  H6
CONECT      C2A    3 C3A  C1A  H5
CONECT      C1A    3 C2A  C6A  C1B
CONECT      C2B    3 C3B  C1B  H15
CONECT      C3B    3 C2B  C4B  H16
CONECT      C4B    3 C3B  C1C  C5B
CONECT      C1C    4 C4B  N1D H201 H202
CONECT      C5B    3 C4B  C6B  H18
CONECT      C6B    3 C5B  C1B  H19
CONECT      N1D    3 C1C  C1F  C1E
CONECT      C1F    4 N1D H271 H272 H273
CONECT      C1E    4 N1D  C2E H251 H252
CONECT      C2E    3 C1E  C3E  H26
CONECT      C3E    3 C2E H291 H292
CONECT      C6A    3 C1A  C5A  H3
CONECT      C5A    3 C4A  C6A  H2
CONECT      C2G    3 C1G  C3G  H13
CONECT      C3G    3 C2G  C4G  H12
CONECT      C4G    3 C3G BR27  C5G
CONECT      C1B    3 C1A  C2B  C6B
CONECT     BR27    1 C4G
CONECT      C5G    3 C4G  C6G  H10
CONECT      C6G    3 C1G  C5G  H9
CONECT      H6     1 C3A
CONECT      H5     1 C2A
CONECT      H15    1 C2B
CONECT      H16    1 C3B
CONECT     H201    1 C1C
CONECT     H202    1 C1C
CONECT      H18    1 C5B
CONECT      H19    1 C6B
CONECT     H271    1 C1F
CONECT     H272    1 C1F
CONECT     H273    1 C1F
CONECT     H251    1 C1E
CONECT     H252    1 C1E
CONECT      H26    1 C2E
CONECT     H291    1 C3E
CONECT     H292    1 C3E
CONECT      H3     1 C6A
CONECT      H2     1 C5A
CONECT      H13    1 C2G
CONECT      H12    1 C3G
CONECT      H10    1 C5G
CONECT      H9     1 C6G
END   
HET    R01             49
HETNAM     R01 (4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-
HETNAM   2 R01 BROMOPHENYL)METHANONE
FORMUL      R01    C24 H22 Br1 N1 O1

RESIDUE   R02     54
CONECT      C1G    3 C1   C6G  C2G
CONECT      C1     3 C1G  O2   C1A
CONECT      O2     1 C1
CONECT      C1A    3 C1   C2A  C6A
CONECT      C2A    3 C1A  C3A  H6
CONECT      C3A    3 C2A  C4A  H5
CONECT      C4A    3 C3A  O1B  C5A
CONECT      O1B    2 C4A  C2B
CONECT      C2B    4 O1B  C3B H151 H152
CONECT      C3B    4 C2B  C5B  C4B  H16
CONECT      C5B    4 C3B  C4B H171 H172
CONECT      C2F    4 C1F  C3F H191 H192
CONECT      C1F    4 C2F  N1D  C3F  H20
CONECT      N1D    3 C1F  C1C  C1E
CONECT      C1C    4 N1D  C4B H271 H272
CONECT      C1E    4 N1D  C2E H251 H252
CONECT      C2E    3 C1E  C3E  H26
CONECT      C3E    3 C2E H291 H292
CONECT      C5A    3 C4A  C6A  H3
CONECT      C6A    3 C1A  C5A  H2
CONECT      C6G    3 C1G  C5G  H13
CONECT      C5G    3 C6G  C4G  H12
CONECT      C4G    3 C5G BR25  C3G
CONECT     BR25    1 C4G
CONECT      C3G    3 C4G  C2G  H10
CONECT      C4B    4 C3B  C5B  C1C  H4B
CONECT      C3F    4 C2F  C1F H3F1 H3F2
CONECT      C2G    3 C1G  C3G  H9
CONECT      H6     1 C2A
CONECT      H5     1 C3A
CONECT     H151    1 C2B
CONECT     H152    1 C2B
CONECT      H16    1 C3B
CONECT     H171    1 C5B
CONECT     H172    1 C5B
CONECT     H191    1 C2F
CONECT     H192    1 C2F
CONECT      H20    1 C1F
CONECT     H271    1 C1C
CONECT     H272    1 C1C
CONECT     H251    1 C1E
CONECT     H252    1 C1E
CONECT      H26    1 C2E
CONECT     H291    1 C3E
CONECT     H292    1 C3E
CONECT      H3     1 C5A
CONECT      H2     1 C6A
CONECT      H13    1 C6G
CONECT      H12    1 C5G
CONECT      H10    1 C3G
CONECT      H4B    1 C4B
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT      H9     1 C2G
END   
HET    R02             54
HETNAM     R02 {4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPR
HETNAM   2 R02 OPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
FORMUL      R02    C24 H26 Br1 N1 O2

RESIDUE   R03     59
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1F
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  N1C  C3P
CONECT      N1C    3 C7P  N2C  C1E
CONECT      N2C    2 N1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT     BR27    1 C4D
CONECT      C1E    4 N1C H1E1 H1E2 H1E3
CONECT      C1F    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1F1    1 C1F
CONECT     H1F2    1 C1F
CONECT     H1F3    1 C1F
END   
HET    R03             59
HETNAM     R03 ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]O
HETNAM   2 R03 XY}HEXYL)-N-METHYLAMINE
FORMUL      R03    C24 H30 Br1 N3 O1

RESIDUE   R04     51
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1F
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    4 C3B  O   H4B1 H4B2
CONECT      O      2 C4B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  N1C  C3P
CONECT      N1C    3 C7P  N2C  C1E
CONECT      N2C    2 N1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  F
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      F      1 C5C
CONECT     BR27    1 C4D
CONECT      C1E    4 N1C H1E1 H1E2 H1E3
CONECT      C1F    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1F1    1 C1F
CONECT     H1F2    1 C1F
CONECT     H1F3    1 C1F
END   
HET    R04             51
HETNAM     R04 (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H
HETNAM   2 R04 -INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
FORMUL      R04    C22 H23 Br1 F1 N3 O1

RESIDUE   R10     26
CONECT      O2     2 C5   HC
CONECT      C5     3 O2   O1   C4
CONECT      O1     1 C5
CONECT      O3     2 C4   HB
CONECT      C3     4 O4   C2   C4   H3
CONECT      O4     2 C3   H4
CONECT      C2     4 C3   O5   C1   H2
CONECT      O5     2 C2   H5
CONECT      C1     4 C2   O6  H1C1 H1C2
CONECT      C4     4 C5   O3   C3   HA
CONECT      O6     2 C1   P1
CONECT      P1     4 O6   O9   O7   O8
CONECT      O9     1 P1
CONECT      O7     2 P1   H7
CONECT      O8     2 P1   H8
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 C2
CONECT      H5     1 O5
CONECT      H3     1 C3
CONECT      H4     1 O4
CONECT      HA     1 C4
CONECT      HB     1 O3
CONECT      HC     1 O2
END   
HET    R10             26
HETNAM     R10 5-O-phosphono-D-ribonic acid
FORMUL      R10    C5 H11 O9 P1

RESIDUE   R11     57
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N      3 C5   C    HN
CONECT      C      4 N    C8   H1C  H2C
CONECT      N3     2 C8   C7A
CONECT      C8     3 C    N3   N9
CONECT      N9     3 C8   C3A  C14
CONECT      C3A    3 N9   C7A  C10
CONECT      C7A    3 N3   C3A  C13
CONECT      C10    3 C3A  C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  C9
CONECT      C13    3 C7A  C12 H13C
CONECT      C14    4 N9  H141 H142 H143
CONECT      C9     4 C12  N4  HC91 HC92
CONECT      N4     3 C9   C15  C18
CONECT      C15    3 N4   N16  C23
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  C19
CONECT      C18    3 N4   C17  C22
CONECT      C19    3 C17  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C18  C21 H22C
CONECT      C23    4 C15 H231 H232 H233
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN     1 N
CONECT      H1C    1 C
CONECT      H2C    1 C
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    R11             57
HETNAM     R11 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-B
HETNAM   2 R11 ENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
FORMUL      R11    C25 H25 N7

RESIDUE   R12     47
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C16
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C1   C5   H2
CONECT      C7     3 C4   C8   H3
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H5
CONECT      C11    3 C10  C12  H6
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H8
CONECT      C15    3 C14  O2   O3
CONECT      C18    4 C13  H9   H10  H11
CONECT      C19    4 C9   H12  H13  H14
CONECT      C20    4 C5   H15  H16  H17
CONECT      C23    4 C3   H18  H19  H20
CONECT      O1     2 C1   H21
CONECT      O2     1 C15
CONECT      O3     2 C15  H22
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
CONECT      H5     1 C10
CONECT      H6     1 C11
CONECT      H7     1 C12
CONECT      H8     1 C14
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C20
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C23
CONECT      H19    1 C23
CONECT      H20    1 C23
CONECT      H21    1 O1
CONECT      H22    1 O3
CONECT      C16    4 C2   H1   H23  H24
CONECT      H1     1 C16
CONECT      H23    1 C16
CONECT      H24    1 C16
END   
HET    R12             47
HETNAM     R12 (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-d
HETNAM   2 R12 imethylnona-2,4,6,8-tetraenoic acid
FORMUL      R12    C20 H24 O3

RESIDUE   R13     55
CONECT      C1     4 C2   C10  C20  C21
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C18  C19
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C8   C12  C22
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  O1   O2
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    4 C1  H201 H202 H203
CONECT      C21    4 C1  H211 H212 H213
CONECT      C22    4 C11 H221 H222 H223
CONECT      C23    4 C15 H231 H232 H233
CONECT      O1     1 C17
CONECT      O2     2 C17  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO2    1 O2
END   
HET    R13             55
HETNAM     R13 3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETNAM   2 R13 THALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID
FORMUL      R13    C23 H30 O2

RESIDUE   R14    103
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      CAC    4 CAZ  HAC HACA HACB
CONECT      CAD    4 CBA  HAD HADA HADB
CONECT      OAE    1 CBM
CONECT      OAF    1 CBN
CONECT      CAG    3 CAI  CAK  HAG
CONECT      CAH    3 CAJ  CAL  HAH
CONECT      CAI    3 CAG  CBO  HAI
CONECT      CAJ    3 CAH  CBP  HAJ
CONECT      CAK    3 CAG  CBQ  HAK
CONECT      CAL    3 CAH  CBR  HAL
CONECT      CAM    3 CAO  CBS  HAM
CONECT      CAN    3 CAP  CBT  HAN
CONECT      CAO    3 CAM  CBW  HAO
CONECT      CAP    3 CAN  CBX  HAP
CONECT      CAQ    3 CBO  CBQ  HAQ
CONECT      CAR    3 CBP  CBR  HAR
CONECT      CAS    3 CBS  CBY  HAS
CONECT      CAT    3 CBT  CBZ  HAT
CONECT      CAU    3 CBW  CBX  HAU
CONECT      CAV    3 CBU  NCC  HAV
CONECT      CAW    3 CBV  NCD  HAW
CONECT      CAX    4 CAA  NCA  HAX HAXA
CONECT      CAY    4 CAB  NCA  HAY HAYA
CONECT      CAZ    4 CAC  NCB  HAZ HAZA
CONECT      CBA    4 CAD  NCB  HBA HBAA
CONECT      CBB    4 CBD  CBM  HBB HBBA
CONECT      CBC    4 CBE  CBN  HBC HBCA
CONECT      CBD    4 CBB  NCA  HBD HBDA
CONECT      CBE    4 CBC  NCB  HBE HBEA
CONECT      NBF    2 NBH  CBU
CONECT      NBG    2 NBI  CBV
CONECT      NBH    2 NBF  NCC
CONECT      NBI    2 NBG  NCD
CONECT      NBJ    2 CBY  CBZ
CONECT      NBK    3 CBM  CBO HNBK
CONECT      NBL    3 CBN  CBP HNBL
CONECT      CBM    3 OAE  CBB  NBK
CONECT      CBN    3 OAF  CBC  NBL
CONECT      CBO    3 CAI  CAQ  NBK
CONECT      CBP    3 CAJ  CAR  NBL
CONECT      CBQ    3 CAK  CAQ  CBU
CONECT      CBR    3 CAL  CAR  CBV
CONECT      CBS    3 CAM  CAS  NCC
CONECT      CBT    3 CAN  CAT  NCD
CONECT      CBU    3 CAV  NBF  CBQ
CONECT      CBV    3 CAW  NBG  CBR
CONECT      CBW    3 CAO  CAU  CBY
CONECT      CBX    3 CAP  CAU  CBZ
CONECT      CBY    3 CAS  NBJ  CBW
CONECT      CBZ    3 CAT  NBJ  CBX
CONECT      NCA    3 CAX  CAY  CBD
CONECT      NCB    3 CAZ  CBA  CBE
CONECT      NCC    3 CAV  NBH  CBS
CONECT      NCD    3 CAW  NBI  CBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HNBK    1 NBK
CONECT     HNBL    1 NBL
END   
HET    R14            103
HETSYN     R14 triazole-acridine conjugate
HETNAM     R14 N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbe
HETNAM   2 R14 nzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
FORMUL      R14    C43 H47 N11 O2

RESIDUE   R15     61
CONECT      S1     4 N5   C9   O11  O14
CONECT      S2     4 N3   C10  O12  O13
CONECT      N3     3 S2   C8   H3
CONECT      N5     3 S1   C7   H5
CONECT      C7     3 N5   O19  N21
CONECT      C8     3 N3   O20  N22
CONECT      C9     3 S1   C15  C27
CONECT      C10    3 S2   C17  C29
CONECT      O11    1 S1
CONECT      O12    1 S2
CONECT      O13    1 S2
CONECT      O14    1 S1
CONECT      C15    3 C9   C23  H15
CONECT      C17    3 C10  C24  H17
CONECT      O19    1 C7
CONECT      O20    1 C8
CONECT      N21    3 C7   C38  H21
CONECT      N22    3 C8   C35  H22
CONECT      C23    3 C15 CL25  C41
CONECT      C24    3 C17 CL26  C43
CONECT     CL25    1 C23
CONECT     CL26    1 C24
CONECT      C27    3 C9   C31  H27
CONECT      C29    3 C10  C33  H29
CONECT      C31    3 C27  C41  H31
CONECT      C33    3 C29  C43  H33
CONECT      C41    3 C23  C31  H41
CONECT      C43    3 C24  C33  H43
CONECT      C35    4 N22  C45 H351 H352
CONECT      C38    4 N21  C48 H381 H382
CONECT      C45    4 C35  C51 H451 H452
CONECT      C48    4 C38  C54 H481 H482
CONECT      C51    4 C45  C57 H511 H512
CONECT      C54    4 C48  C57 H541 H542
CONECT      C57    4 C51  C54 H571 H572
CONECT      H5     1 N5
CONECT      H3     1 N3
CONECT      H21    1 N21
CONECT      H22    1 N22
CONECT      H15    1 C15
CONECT      H27    1 C27
CONECT      H17    1 C17
CONECT      H29    1 C29
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H571    1 C57
CONECT     H572    1 C57
END   
HET    R15             61
HETNAM     R15 N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesu
HETNAM   2 R15 lfonamide)
FORMUL      R15    C21 H26 Cl2 N4 O6 S2

RESIDUE   R16     50
CONECT      C27    4 C28 H271 H272 H273
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    R16             50
HETNAM     R16 HEXADECANE
FORMUL      R16    C16 H34

RESIDUE   R17     48
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    4 C3B  O5B H4B1 H4B2
CONECT      O5B    2 C4B  C6C
CONECT      C6C    3 O5B  C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  O1C  C3P
CONECT      O1C    2 C7P  C2C
CONECT      C2C    3 O1C  C3C  H2C
CONECT      C3C    3 C2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C2D  C6D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C3D    3 C2D  C4D  H3D
CONECT      C4D    3 C3D  C5D BR25
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6D    3 C1D  C5D  H6D
CONECT     BR25    1 C4D
CONECT      C1E    4 N1  H1E1 H1E2 H1E3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT      H7C    1 C7C
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H2D    1 C2D
CONECT      H3D    1 C3D
CONECT      H5D    1 C5D
CONECT      H6D    1 C6D
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
END   
HET    R17             48
HETNAM     R17 ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-
HETNAM   2 R17 ENYL}-METHYL-AMINE
FORMUL      R17    C22 H22 Br1 N1 O2

RESIDUE   R18     45
CONECT      C1     4 C2   C10 H12A H11A
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     3 C2   C4   O83
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C1   C5   C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H152 H151
CONECT      C16    4 C15  C17 H162 H161
CONECT      C17    4 C13  C16  C27  O97
CONECT      C18    4 C13 H183 H182 H181
CONECT      C27    4 C17 H273 H272 H271
CONECT      O83    1 C3
CONECT      O97    2 C17  H97
CONECT     H12A    1 C1
CONECT     H11A    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H4     1 C4
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H183    1 C18
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H273    1 C27
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT      H97    1 O97
END   
HET    R18             45
HETSYN     R18 METHYLTRIENOLONE; 17BETA-HYDROXY-17METHYL-19NORANDROSTA
HETSYN   2 R18 -4,9,11-TRIEN-3-ONE; R1881
HETNAM     R18 (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE
FORMUL      R18    C19 H24 O2

RESIDUE   R19     56
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1E  C1B
CONECT      C1E    4 N1  H1E1 H1E2 H1E3
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O7B H6B1 H6B2
CONECT      O7B    2 C6B  C6C
CONECT      C6C    3 O7B  C5C  C7C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C4C    3 C5C  C3P  H4C
CONECT      C3P    3 C4C  C3C  C7P
CONECT      C3C    3 C3P  C1D  C2C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D BR27  C3D
CONECT     BR27    1 C4D
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT      C2C    3 C3C  O1C  H2C
CONECT      O1C    2 C2C  C7P
CONECT      C7P    3 C3P  O1C  C7C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1E1    1 C1E
CONECT     H1E2    1 C1E
CONECT     H1E3    1 C1E
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H5C    1 C5C
CONECT      H4C    1 C4C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT      H2C    1 C2C
CONECT      H7C    1 C7C
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
END   
HET    R19             56
HETNAM     R19 ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-
HETNAM   2 R19 }-METHYL-AMIN
FORMUL      R19    C24 H28 Br1 N1 O2

RESIDUE   R1A     40
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  CA   O
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   C3   HE2  HE3
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H91  H92  H93
CONECT      C8     4 C2   H81  H82  H83
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C7   C6   N1
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     4 C5   H61  H62  H63
CONECT      N1     3 C2   C5   O1
CONECT      O1     1 N1
CONECT      O      1 C
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    R1A             40
HETSYN     R1A S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL])
HETSYN   2 R1A  CYSTEINE
HETNAM     R1A 3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM
HETNAM   2 R1A -3-YL)METHYL]DISULFANYL}-D-ALANINE
FORMUL      R1A    C12 H21 N2 O3 S2 1+

RESIDUE   R1B     37
CONECT      O1     1 N1
CONECT      N1     3 O1   C2   C5
CONECT      C2     4 N1   C8   C9   C3
CONECT      C8     4 C2   H2   H3   H4
CONECT      C9     4 C2   H5   H6   H7
CONECT      C5     4 N1   C7   C6   C4
CONECT      C7     4 C5   H8   H9   H10
CONECT      C6     4 C5   H11  H12  H13
CONECT      C4     3 C5   C10  C3
CONECT      C10    4 C4   H14  H15  H16
CONECT      C3     3 C2   C4   CE
CONECT      CE     4 C3   SD   H17  H18
CONECT      SD     2 CE   S1
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C9
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 C6
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 CE
CONECT      H18    1 CE
CONECT      S1     4 SD   C11  O2   O3
CONECT      C11    4 S1   H19  H20  H21
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C11
END   
HET    R1B             37
HETNAM     R1B S-[(1-oxyl-2,2,4,5,5-pentamethyl-2,5-dihydro-1H-pyrrol-
HETNAM   2 R1B 3-yl)methyl] methanesulfonothioate
FORMUL      R1B    C11 H20 N1 O3 S2

RESIDUE   R1C     71
CONECT      N5     2 RH   C21
CONECT      N6     2 RH   C22
CONECT      C21    3 N5   C22  C38
CONECT      C22    3 N6   C21  C23
CONECT      C23    3 C22  C24  C32
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  C30
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C23  C31  C33
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C21  C33  C37
CONECT      N1     3 RH   C1   C5
CONECT      N2     3 RH   C6   C10
CONECT      N3     3 RH   C11  C15
CONECT      N4     3 RH   C16  C20
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N4   C19  H20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    R1C             71
HETSYN     R1C DELTA-Rhodium(III)- bis-(2,2'-bipyridyl)-5,6-chrysenequ
HETSYN   2 R1C inone diimine
HETNAM     R1C bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-di
HETNAM   2 R1C iminato(2-)-kappa~2~N,N']rhodium(4+)
FORMUL      R1C    C38 H26 N6 Rh1 4+

RESIDUE   R1F     44
CONECT      SD     2 CE   S1
CONECT      CE     4 SD   C3   H8   H9
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H10  H11  H12
CONECT      C8     4 C2   H13  H14  H15
CONECT      N1     3 C2   O1   C5
CONECT      O1     1 N1
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 N1   C4   C6   C7
CONECT      C6     4 C5   H17  H18  H19
CONECT      C7     4 C5   H20  H21  H22
CONECT      C10    3 C4   C11  C15
CONECT      C11    3 C10  C12  H23
CONECT      C12    3 C11  C13  H24
CONECT      C13    3 C12  C14  H25
CONECT      C14    3 C13  C15  H26
CONECT      C15    3 C10  C14  H27
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C6
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      H22    1 C7
CONECT      H23    1 C11
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      S1     4 SD   C16  O2   O3
CONECT      C16    4 S1   H1   H2   H3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
END   
HET    R1F             44
HETNAM     R1F S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-
HETNAM   2 R1F pyrrol-3-yl)methyl] methanesulfonothioate
FORMUL      R1F    C16 H22 N1 O3 S2

RESIDUE   R1P     25
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O1'    2 C1'  P
CONECT      P      4 O1'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    R1P             25
HETNAM     R1P RIBOSE-1-PHOSPHATE
FORMUL      R1P    C5 H11 O8 P1

RESIDUE   R1T     52
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  C3  H7'1 H7'2
CONECT      C3     3 C7'  C2   C4
CONECT      C2     3 C3   S1   CP1
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 C3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      CP1    4 C2   CP2  OP1  H1
CONECT      CP2    4 CP1 HP21 HP22 HP23
CONECT      OP1    2 CP1  HP1
CONECT      HP1    1 OP1
CONECT      H1     1 CP1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP23    1 CP2
END   
HET    R1T             52
HETSYN     R1T 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP
HETNAM     R1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1
HETNAM   2 R1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP
HETNAM   3 R1T HOSPHATE
FORMUL      R1T    C15 H23 N3 O8 P2 S1

RESIDUE   R1X     19
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C1'    4 C2'  O4'  H1' H1'A
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    R1X             19
HETSYN     R1X 1-deoxyribose
HETNAM     R1X 1,4-anhydro-D-ribitol
FORMUL      R1X    C5 H10 O4

RESIDUE   R1Z     73
CONECT      N7     3 RU1  C29  C33
CONECT      C29    3 N7   C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 N7   C32  C34
CONECT      C34    3 C33  N8   C35
CONECT      N8     3 RU1  C34  C38
CONECT      C38    3 N8   C37 H381
CONECT      C37    3 C38  C36 H371
CONECT      C36    3 C37  C35 H361
CONECT      C35    3 C34  C36 H351
CONECT      N6     3 RU1  C28  C24
CONECT      C28    3 N6   C27 H281
CONECT      C27    3 C28  C26 H271
CONECT      C26    3 C27  C25 H261
CONECT      C25    3 C26  C24 H251
CONECT      C24    3 N6   C25  C23
CONECT      C23    3 C24  N5   C22
CONECT      N5     3 RU1  C23  C19
CONECT      C19    3 N5   C20 H191
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C23  C21 H221
CONECT      C10    3 C11  C9  H101
CONECT      C11    3 C10  N4   C6
CONECT      N4     2 C11  C12
CONECT      C12    3 N4   C1   C5
CONECT      C1     3 C12  C13  C2
CONECT      C13    3 C1   C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  N1  H151
CONECT      N1     3 RU1  C15  C2
CONECT      C2     3 C1   N1   C3
CONECT      C3     3 C2   C4   N2
CONECT      C9     3 C10  C8   H91
CONECT      C8     3 C9   C7   H81
CONECT      C7     3 C8   C6   H71
CONECT      C6     3 C11  C7   N3
CONECT      N3     2 C6   C5
CONECT      C5     3 C12  N3   C4
CONECT      C4     3 C3   C5   C18
CONECT      C18    3 C4   C17 H181
CONECT      C17    3 C18  C16 H171
CONECT      C16    3 C17  N2  H161
CONECT      N2     3 RU1  C3   C16
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H381    1 C38
CONECT     H371    1 C37
CONECT     H361    1 C36
CONECT     H351    1 C35
CONECT     H281    1 C28
CONECT     H271    1 C27
CONECT     H261    1 C26
CONECT     H251    1 C25
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT      H91    1 C9
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H161    1 C16
END   
HET    R1Z             73
HETNAM     R1Z Delta-[Ru(bpy)2dppz]2+
FORMUL      R1Z    C38 H26 N8 Ru1

RESIDUE   R20     21
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   N9   H5
CONECT      C7     3 C3   C11  C12
CONECT      C8     3 C4   C11  H8
CONECT      C11    3 C7   C8   H11
CONECT      C12    4 C7  H121 H122 H123
CONECT      N6     2 C2   N10
CONECT      N9     3 C5   N10  HN9
CONECT      N10    2 N6   N9
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HN9    1 N9
END   
HET    R20             21
HETNAM     R20 4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE
FORMUL      R20    C9 H9 N3

RESIDUE   R21     41
CONECT      CL     1 CAL
CONECT      OAA    1 SAJ
CONECT      OAB    2 CAC HOAB
CONECT      CAC    3 OAB  CAD  CAL
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAN  HAE
CONECT      OAF    1 CAP
CONECT      CAG    3 CAH  CAT  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  SAJ  CAV
CONECT      SAJ    4 OAA  CAI  NAK  OAW
CONECT      NAK    3 SAJ HNAK HNAA
CONECT      CAL    3 CL   CAC  CAM
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAE  CAM  CAO
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    3 OAF  CAO  NAQ
CONECT      NAQ    3 CAP  CAR HNAQ
CONECT      CAR    4 NAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    3 CAG  CAS  CAU
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAI  CAU  HAV
CONECT      OAW    1 SAJ
CONECT     HOAB    1 OAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HNAK    1 NAK
CONECT     HNAA    1 NAK
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
END   
HET    R21             41
HETSYN     R21 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)ac
HETSYN   2 R21 etamide
HETNAM     R21 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)et
HETNAM   2 R21 hyl]acetamide
FORMUL      R21    C16 H17 Cl1 N2 O4 S1

RESIDUE   R22     46
CONECT      C1'    3 C2'  C6'  O7'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  C8'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  C9'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      O7'    2 C1'  C4
CONECT      C8'    4 C3' H8'1 H8'2 H8'3
CONECT      C9'    4 C5' H9'1 H9'2 H9'3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   C3   O8
CONECT      C3     3 C2   C4   I9
CONECT      C4     3 O7'  C3   C5
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      O8     1 C2
CONECT      I9     1 C3
CONECT      C10    4 C5   S11 H101 H102
CONECT      S11    2 C10  C12
CONECT      C12    4 S11  C13 H121 H122
CONECT      C13    3 C12  O14  C17
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN1    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    R22             46
HETNAM     R22 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETH
HETNAM   2 R22 YL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
FORMUL      R22    C20 H20 I1 N1 O3 S1

RESIDUE   R23     64
CONECT      C4E    4 C5E  C3E H4E1 H4E2
CONECT      C5E    4 C4E  C6E H5E1 H5E2
CONECT      C6E    4 C5E  N1E H6E1 H6E2
CONECT      N1E    3 C6E  C2E  C1D
CONECT      C2E    4 N1E  C3E H2E1 H2E2
CONECT      C3E    4 C4E  C2E H3E1 H3E2
CONECT      C1D    4 N1E  C4C H1D1 H1D2
CONECT      C4C    3 C1D  C3C  C5C
CONECT      C3C    3 C4C  C2C  H3C
CONECT      C2C    3 C3C  C1C  H2C
CONECT      C1C    3 C2C  C6C  C4B
CONECT      C6C    3 C1C  C5C  H6C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C4B    4 C1C  C3B  C5B  H4B
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    4 C3B  C1B H2B1 H2B2
CONECT      C1B    4 C2B  C6B  N4   H1B
CONECT      C6B    4 C1B  C5B H6B1 H6B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      N4     3 C1B  C1   C1A
CONECT      C1     3 N4   O3   O2
CONECT      O3     2 C1   C1F
CONECT      C1F    3 O3   C6F  C2F
CONECT      C6F    3 C1F  C5F  H6F
CONECT      C5F    3 C6F  C4F  H5F
CONECT      C4F    3 C5F  C3F CL31
CONECT      C3F    3 C4F  C2F  H3F
CONECT      C2F    3 C1F  C3F  H2F
CONECT      C1A    4 N4  H1A1 H1A2 H1A3
CONECT      O2     1 C1
CONECT     CL31    1 C4F
CONECT     H4E1    1 C4E
CONECT     H4E2    1 C4E
CONECT     H5E1    1 C5E
CONECT     H5E2    1 C5E
CONECT     H6E1    1 C6E
CONECT     H6E2    1 C6E
CONECT     H2E1    1 C2E
CONECT     H2E2    1 C2E
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
CONECT      H3C    1 C3C
CONECT      H2C    1 C2C
CONECT      H6C    1 C6C
CONECT      H5C    1 C5C
CONECT      H4B    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H1B    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H6F    1 C6F
CONECT      H5F    1 C5F
CONECT      H3F    1 C3F
CONECT      H2F    1 C2F
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1A3    1 C1A
END   
HET    R23             64
HETNAM     R23 METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-
HETNAM   2 R23 CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
FORMUL      R23    C26 H33 Cl1 N2 O2

RESIDUE   R24     69
CONECT      C1     3 C2   C4   N38
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   N7
CONECT      C8     3 C5   C10  N9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  N7   H11
CONECT      C12    3 C13  N9   C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N18
CONECT      C15    3 C14  C16  H15
CONECT      N38    3 C1   O40  O39
CONECT      O40    1 N38
CONECT      O39    1 N38
CONECT      N7     2 C6   C11
CONECT      N9     3 C8   C12  HN9
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      N18    3 C14  C19 HN18
CONECT      C19    3 N18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22 HN21
CONECT      C22    3 N21  C26  N23
CONECT      C26    3 C22  C25  H26
CONECT      C25    3 C26  C27  N24
CONECT      C27    4 C25  C29  C30  C28
CONECT      C29    4 C27  H29 H29A H29B
CONECT      C30    4 C27  H30 H30A H30B
CONECT      C28    4 C27  H28 H28A H28B
CONECT      N24    2 C25  N23
CONECT      N23    3 C22  N24  C31
CONECT      C31    3 N23  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C37  C35
CONECT      C37    4 C34  H37 H37A H37B
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      HN9    1 N9
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     HN18    1 N18
CONECT     HN21    1 N21
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    R24             69
HETNAM     R24 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 R24 3-[(6-nitroquinolin-4-yl)amino]phenyl}urea
FORMUL      R24    C30 H29 N7 O3

RESIDUE   R2B     17
CONECT      C1'    3 O4'  C2' H1'1
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO'5
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    3 C1'  C3'  O2'
CONECT      O2'    2 C2'  H8
CONECT     H1'1    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO'5    1 O5'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT      H8     1 O2'
END   
HET    R2B             17
HETNAM     R2B 1,4-anhydro-D-erythro-pent-1-enitol
FORMUL      R2B    C5 H8 O4

RESIDUE   R2C     42
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O8   O9
CONECT      O8     2 C7   HO8
CONECT      O9     1 C7
CONECT      O10    2 C2   C11
CONECT      C11    4 O10 H111 H112 H113
CONECT      N12    3 C5   C13 HN12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C16  C20
CONECT      C20    3 O19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO8    1 O8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN12    1 N12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    R2C             42
HETNAM     R2C 5-METHOXY-2-[(4-PHENOXYPHENYL)AMINO]BENZOIC ACID
FORMUL      R2C    C20 H17 N1 O4

RESIDUE   R2G     16
CONECT      C1'    3 C2'  O4'  H1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    R2G             16
HETNAM     R2G 2,5-anhydro-4-deoxy-D-erythro-pent-4-enitol
FORMUL      R2G    C5 H8 O3

RESIDUE   R2P     19
CONECT      ND1    2 SE1  CG
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      OD2    2 CD2 HOD2
CONECT      CD2    3 OD2  NE2  CG
CONECT      NE2    2 CD2  SE1
CONECT      SE1    2 ND1  NE2
CONECT      CG     3 ND1  CD2  CB
CONECT      CB     4 CA   CG   HB   HBA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HOD2    1 OD2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    R2P             19
HETNAM     R2P (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano
HETNAM   2 R2P ic acid
FORMUL      R2P    C5 H7 N3 O3 S1

RESIDUE   R2Z     59
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      N0     3 C20  C22  HN0
CONECT      O0     1 C22
CONECT      C1     3 C2   C20  H1
CONECT      N1     3 C7   C9   HN1
CONECT      C2     3 C1   C3   C6
CONECT      N2     3 C10  HN2 HN2A
CONECT      O2     1 C7
CONECT      C3     4 C2   C4   C7   H3
CONECT      N3     3 C13  C14  HN3
CONECT      O3     1 C10
CONECT      C4     4 C3   C5   H4   H4A
CONECT      N4     2 C14  HN4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      N5     3 C14  HN5 HN5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      C7     3 N1   O2   C3
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    3 N2   O3   C9
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 N3   C12  H13 H13A
CONECT      C14    3 N3   N4   N5
CONECT      O1P    2 P   HO1P
CONECT      C20    4 N0   C1   C21  H20
CONECT      C21    4 C20  O4P  H21 H21A
CONECT      C22    3 N0   O0   H22
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P    C21
CONECT      HN0    1 N0
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
xxCONECT     HO1P    1 O1P
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
xxCONECT     HO3P    1 O3P
END   
HET    R2Z             59
HETNAM     R2Z N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)
HETNAM   2 R2Z propylidene]cyclopentyl}carbonyl)-L-argininamide
FORMUL      R2Z    C16 H29 N6 O7 P1

RESIDUE   R31     86
CONECT      C1     4 N2   C6   H1   H2
CONECT      N2     3 C1   C3   C19
CONECT      C3     4 N2   C4   H4   H5
CONECT      C4     4 C3   N5   H6   H7
CONECT      N5     3 C4   C6   C7
CONECT      C6     3 C1   N5   O39
CONECT      C7     3 N5   C8   C12
CONECT      C8     3 C7   C9   O13
CONECT      C9     3 C8   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  C12  H10
CONECT      C12    3 C7   C11  H11
CONECT      O13    2 C8   C14
CONECT      C14    4 O13  C15  H12  H13
CONECT      C15    4 C14  C16  H14  H15
CONECT      C16    4 C15  O17  H16  H17
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  H18  H19  H20
CONECT      C19    4 N2   C20  H21  H22
CONECT      C20    4 C19  C21  N22  H23
CONECT      C21    4 C20  C23  O24  H24
CONECT      N22    3 C20  H25  H26
CONECT      C23    4 C21  C25  H28  H29
CONECT      O24    2 C21  H30
CONECT      C25    4 C23  C26  C29  H31
CONECT      C26    3 C25  N27  O28
CONECT      N27    3 C26  C30  H32
CONECT      O28    1 C26
CONECT      C29    4 C25  C37  C38  H33
CONECT      C30    4 N27  C31  H34  H35
CONECT      C31    4 C30  C32  C34  C35
CONECT      C32    3 C31  N33  O36
CONECT      N33    3 C32  H36  H37
CONECT      C34    4 C31  H38  H39  H40
CONECT      C35    4 C31  H41  H42  H43
CONECT      O36    1 C32
CONECT      C37    4 C29  H44  H45  H46
CONECT      C38    4 C29  H47  H48  H49
CONECT      O39    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C14
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C21
CONECT      H25    1 N22
CONECT      H26    1 N22
CONECT      H28    1 C23
CONECT      H29    1 C23
CONECT      H30    1 O24
CONECT      H31    1 C25
CONECT      H32    1 N27
CONECT      H33    1 C29
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 N33
CONECT      H37    1 N33
CONECT      H38    1 C34
CONECT      H39    1 C34
CONECT      H40    1 C34
CONECT      H41    1 C35
CONECT      H42    1 C35
CONECT      H43    1 C35
CONECT      H44    1 C37
CONECT      H45    1 C37
CONECT      H46    1 C37
CONECT      H47    1 C38
CONECT      H48    1 C38
CONECT      H49    1 C38
END   
HET    R31             86
HETNAM     R31 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)
HETNAM   2 R31 -4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiper
HETNAM   3 R31 azin-1-yl}-2-(propan-2-yl)hexanamide
FORMUL      R31    C28 H47 N5 O6

RESIDUE   R32     78
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   CL1
CONECT      C4     3 C3   C5   H2
CONECT      C5     3 C4   C6   H3
CONECT      C6     3 C1   C5   H4
CONECT      N7     3 C2   C9   C13
CONECT      CL1    1 C3
CONECT      C9     4 N7   C10  H5   H6
CONECT      C10    4 C9   N11  C15  C16
CONECT      N11    3 C10  C12  C17
CONECT      C12    4 N11  C13  H8   H9
CONECT      C13    3 N7   C12  O14
CONECT      O14    1 C13
CONECT      C15    4 C10  H10  H11  H12
CONECT      C16    4 C10  H13  H14  H15
CONECT      C17    4 N11  C18  H16  H17
CONECT      C18    4 C17  C19  N26  H18
CONECT      C19    4 C18  C20  O27  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      C21    4 C20  C22  C28  H22
CONECT      C22    3 C21  N23  O29
CONECT      N23    3 C22  C24  H23
CONECT      C24    4 N23  C25  H24  H25
CONECT      C25    4 C24  C32  C33  C34
CONECT      N26    3 C18  H26  H27
CONECT      O27    2 C19  H29
CONECT      C28    4 C21  C30  C31  H30
CONECT      O29    1 C22
CONECT      C30    4 C28  H31  H32  H33
CONECT      C31    4 C28  H34  H35  H36
CONECT      C32    3 C25  N35  O36
CONECT      C33    4 C25  H37  H38  H39
CONECT      C34    4 C25  H40  H41  H42
CONECT      N35    3 C32  H43  H44
CONECT      O36    1 C32
CONECT      H1     1 C1
CONECT      H2     1 C4
CONECT      H3     1 C5
CONECT      H4     1 C6
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C15
CONECT      H11    1 C15
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C21
CONECT      H23    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C24
CONECT      H26    1 N26
CONECT      H27    1 N26
CONECT      H29    1 O27
CONECT      H30    1 C28
CONECT      H31    1 C30
CONECT      H32    1 C30
CONECT      H33    1 C30
CONECT      H34    1 C31
CONECT      H35    1 C31
CONECT      H36    1 C31
CONECT      H37    1 C33
CONECT      H38    1 C33
CONECT      H39    1 C33
CONECT      H40    1 C34
CONECT      H41    1 C34
CONECT      H42    1 C34
CONECT      H43    1 N35
CONECT      H44    1 N35
END   
HET    R32             78
HETNAM     R32 (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)
HETNAM   2 R32 -6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl
HETNAM   3 R32 ]-4-hydroxy-2-(propan-2-yl)hexanamide
FORMUL      R32    C26 H42 Cl1 N5 O4

RESIDUE   R35     26
CONECT      C1     3 O1   C2   O4
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C7   H1
CONECT      C3     4 C2   C4   C5   C6
CONECT      C4     4 C3   H2   H3   H4
CONECT      C5     4 C3   H5   H6   H7
CONECT      C6     4 C3   H8   H9   H10
CONECT      C7     4 C2   C8   H11  H12
CONECT      C8     3 C7   O2   O3
CONECT      O2     1 C8
CONECT      O3     2 C8   H13
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 C4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      O4     2 C1   H14
CONECT      H13    1 O3
CONECT      H14    1 O4
END   
HET    R35             26
HETNAM     R35 (2R)-2-tert-butylbutanedioic acid
FORMUL      R35    C8 H14 O4

RESIDUE   R36     80
CONECT      C      3 C8   C14  C2
CONECT      C8     3 C    C9   O1
CONECT      C9     3 C8   C10  C3
CONECT      C10    3 C9   C13 H101
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C    C13 H141
CONECT      C3     4 C9   H31  H32  H33
CONECT      C2     4 C    H21  H22  H23
CONECT      C16    3 C26  C30  C1
CONECT      C26    3 C16  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C28  N1   C30
CONECT      N1     3 C29  H11  H12
CONECT      C30    3 C16  C29 H301
CONECT      O1     2 C8   C34
CONECT      C34    4 O1   C25 H341 H342
CONECT      C25    3 C34  O26  N16
CONECT      O26    1 C25
CONECT      N16    3 C25  C17 H161
CONECT      C15    4 O14  C12  C17 H151
CONECT      O14    2 C15 H14O
CONECT      C12    4 C15  C4  H121 H122
CONECT      C4     4 C12  C5   N3   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C11  C7   H61
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     4 C6   H71  H72  H73
CONECT      N3     3 C4   C1  HN31
CONECT      C1     3 C16  N3   O2
CONECT      O2     1 C1
CONECT      C17    4 N16  C15  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H281    1 C28
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     H301    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H161    1 N16
CONECT     H151    1 C15
CONECT     H14O    1 O14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN31    1 N3
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    R36             80
HETNAM     R36 4-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H
HETNAM   2 R36 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R36    C32 H41 N3 O4

RESIDUE   R37     80
CONECT      C      3 C8   C14  C2
CONECT      C8     3 C    C9   O1
CONECT      C9     3 C8   C10  C3
CONECT      C10    3 C9   C13 H101
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C    C13 H141
CONECT      C3     4 C9   H31  H32  H33
CONECT      C2     4 C    H21  H22  H23
CONECT      C16    3 C26  C30  C1
CONECT      C26    3 C16  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C27  C29  N1
CONECT      C29    3 C28  C30 H291
CONECT      N1     3 C28  H11  H12
CONECT      C30    3 C16  C29 H301
CONECT      O1     2 C8   C34
CONECT      C34    4 O1   C25 H341 H342
CONECT      C25    3 C34  O26  N16
CONECT      O26    1 C25
CONECT      N16    3 C25  C17 H161
CONECT      C15    4 O14  C12  C17 H151
CONECT      O14    2 C15 H14O
CONECT      C12    4 C15  C4  H121 H122
CONECT      C4     4 C12  C5   N3   H41
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C11  C7   H61
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     4 C6   H71  H72  H73
CONECT      N3     3 C4   C1  HN31
CONECT      C1     3 C16  N3   O2
CONECT      O2     1 C1
CONECT      C17    4 N16  C15  C18 H171
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C19  C23 H241
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT      H11    1 N1
CONECT      H12    1 N1
CONECT     H301    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H161    1 N16
CONECT     H151    1 C15
CONECT     H14O    1 O14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     HN31    1 N3
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
END   
HET    R37             80
HETNAM     R37 3-AMINO-N-{4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-H
HETNAM   2 R37 YDROXY-1-ISOBUTYL-5-PHENYL-PENTYL}-BENZAMIDE
FORMUL      R37    C32 H41 N3 O4

RESIDUE   R39     70
CONECT      CAR    4 CAO  NBG  HAR HARA
CONECT      CAO    4 CAR  OAX  HAO HAOA
CONECT      OAX    2 CAO  CAP
CONECT      CAP    4 OAX  CAS  HAP HAPA
CONECT      CAS    4 CAP  NBG  HAS HASA
CONECT      NBG    3 CAR  CAS  CAT
CONECT      CAT    4 NBG  CAQ  HAT HATA
CONECT      CAQ    4 CAT  OAY  HAQ HAQA
CONECT      OAY    2 CAQ  CBC
CONECT      CBC    3 OAY  CAK  CAJ
CONECT      CAK    3 CBC  CAI  HAK
CONECT      CAI    3 CAK  CBB  HAI
CONECT      CAJ    3 CBC  CAH  HAJ
CONECT      CAH    3 CAJ  CBB  HAH
CONECT      CBB    3 CAI  CAH  NAV
CONECT      NAV    3 CBB  CAZ HNAV
CONECT      CAZ    3 NAV  OAE  NAW
CONECT      OAE    1 CAZ
CONECT      NAW    3 CAZ  CBE HNAW
CONECT      CBE    3 NAW  CAN  NBH
CONECT      CAN    3 CBE  CBF  HAN
CONECT      CBF    3 CAN  CBI  NAU
CONECT      CBI    4 CBF  CAC  CAD  CAB
CONECT      CAC    4 CBI  HAC HACA HACB
CONECT      CAD    4 CBI  HAD HADA HADB
CONECT      CAB    4 CBI  HAB HABA HABB
CONECT      NAU    2 CBF  NBH
CONECT      NBH    3 CBE  NAU  CBD
CONECT      CBD    3 NBH  CAL  CAM
CONECT      CAL    3 CBD  CAF  HAL
CONECT      CAF    3 CAL  CBA  HAF
CONECT      CBA    3 CAF  CAA  CAG
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAG    3 CBA  CAM  HAG
CONECT      CAM    3 CBD  CAG  HAM
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
CONECT      HAN    1 CAN
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
END   
HET    R39             70
HETSYN     R39 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-morp
HETSYN   2 R39 holinoethoxy)phenyl)urea
HETNAM     R39 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[
HETNAM   2 R39 4-(2-morpholin-4-ylethoxy)phenyl]urea
FORMUL      R39    C27 H35 N5 O3

RESIDUE   R3W      8
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      CL1    1 C2
CONECT      C2     4 C1   CL1  H2   H2A
CONECT      O2     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
END   
HET    R3W              8
HETNAM     R3W chloroacetic acid
FORMUL      R3W    C2 H3 Cl1 O2

RESIDUE   R45     77
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  N2
CONECT      C17    4 C25  C16  C18  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C7   H6
CONECT      C7     3 C10  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 O1   C16  C14
CONECT      C18    4 C17  P1   H10  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H12
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      N2     3 C25  C26  H17
CONECT      C26    4 N2   C30  C27  H18
CONECT      C30    3 C26  O7   N3
CONECT      O7     1 C30
CONECT      C27    4 C26  C28  H19  H20
CONECT      C28    4 C27  C29  H21  H22
CONECT      C29    3 C28  O6   O5
CONECT      O6     1 C29
CONECT      O5     2 C29  H23
CONECT      N3     3 C30  C31  H24
CONECT      C31    4 N3   C35  C32  H25
CONECT      C35    3 C31  O10  N4
CONECT      O10    1 C35
CONECT      C32    4 C31  C33  H26  H27
CONECT      C33    4 C32  C34  H28  H29
CONECT      C34    3 C33  O8   O9
CONECT      O8     1 C34
CONECT      O9     2 C34  H30
CONECT      N4     3 C35  H31  H32
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C18
CONECT      H11    1 C18
xxCONECT      H12    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 N2
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 O5
CONECT      H24    1 N3
CONECT      H25    1 C31
CONECT      H26    1 C32
CONECT      H27    1 C32
CONECT      H28    1 C33
CONECT      H29    1 C33
CONECT      H30    1 O9
CONECT      H31    1 N4
CONECT      H32    1 N4
END   
HET    R45             77
HETSYN     R45 RXP470A
HETNAM     R45 N-{(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(
HETNAM   2 R45 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alpha-glut
HETNAM   3 R45 amyl-L-alpha-glutamine
FORMUL      R45    C29 H32 Br1 N4 O10 P1

RESIDUE   R46     55
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C1C
CONECT      C1C    3 O    C2C  C6C
CONECT      C2C    3 C1C  C3C  H7C
CONECT      C3C    3 C2C  C4C  H7P
CONECT      N2D    2 C3D  S1D
CONECT      C3D    3 N2D  C4C  C3P
CONECT      C4C    3 C3C  C3D  C5C
CONECT      C5C    3 C4C  C6C  H4C
CONECT      C6C    3 C1C  C5C  H5C
CONECT      C3P    3 C3D  C4D  C7P
CONECT      C4D    3 C3P  C5D  H6D
CONECT      C5D    3 C4D  C6D  H5D
CONECT      S1D    2 N2D  C7P
CONECT      C6D    3 C5D  C7D BR28
CONECT      C7D    3 C6D  C7P  H3D
CONECT      C7P    3 C3P  S1D  C7D
CONECT     BR28    1 C6D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C2C
CONECT      H7P    1 C3C
CONECT      H4C    1 C5C
CONECT      H5C    1 C6C
CONECT      H6D    1 C4D
CONECT      H5D    1 C5D
CONECT      H3D    1 C7D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    R46             55
HETNAM     R46 N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}
HETNAM   2 R46 -N-METHYL-2-PROPEN-1-AMINE
FORMUL      R46    C23 H27 Br1 N2 O1 S1

RESIDUE   R47     87
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  N2
CONECT      C17    4 C25  C16  C18  H10
CONECT      C16    4 C17  C15  H8   H9
CONECT      C14    3 C13  C15  H7
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H17
CONECT      C10    3 C11  C7   H18
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H5
CONECT      C9     3 C12  C8   H6
CONECT      C15    3 O1   C16  C14
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   H1
CONECT      C3     3 C1   C4   H2
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C7   C2   C5
CONECT      C18    4 C17  P1   H12  H11
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H31
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      N2     3 C25  C26  H24
CONECT      C26    4 N2   C30  C27  H19
CONECT      C30    3 C26  O7   N3
CONECT      O7     1 C30
CONECT      C27    4 C26  C28  H20  H21
CONECT      C28    4 C27  C29  H23  H22
CONECT      C29    3 C28  O5   O6
CONECT      O5     1 C29
CONECT      O6     2 C29  H32
CONECT      N3     3 C30  C31  H25
CONECT      C31    4 N3   C35  C32  H26
CONECT      C35    3 C31  O10  N4
CONECT      O10    1 C35
CONECT      C32    4 C31  C33  H27  H28
CONECT      C33    4 C32  C34  H30  H29
CONECT      C34    3 C33  O8   O9
CONECT      O8     1 C34
CONECT      O9     2 C34  H33
CONECT      N4     3 C35  H34  H35
CONECT      H10    1 C17
CONECT      H8     1 C16
CONECT      H9     1 C16
CONECT      H7     1 C14
CONECT      H17    1 C11
CONECT      H18    1 C10
CONECT      H5     1 C8
CONECT      H6     1 C9
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H12    1 C18
CONECT      H11    1 C18
xxCONECT      H31    1 O2
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H24    1 N2
CONECT      H19    1 C26
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H23    1 C28
CONECT      H22    1 C28
CONECT      H32    1 O6
CONECT      H25    1 N3
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H30    1 C33
CONECT      H29    1 C33
CONECT      H33    1 O9
CONECT      H34    1 N4
CONECT      H35    1 N4
END   
HET    R47             87
HETSYN     R47 RXP470.1
HETNAM     R47 N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[
HETNAM   2 R47 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa
HETNAM   3 R47 noyl]-L-alpha-glutamyl-L-alpha-glutamine
FORMUL      R47    C35 H35 Br1 Cl1 N4 O10 P1

RESIDUE   R48     68
CONECT      C5     3 C1S  C4   C6
CONECT      C1S    3 C5   C2B  H1S
CONECT      C2B    3 C1S  N1E  C1M
CONECT      N1E    3 C2B HN1E HN1A
CONECT      C1M    3 C2B  C1P  H1M
CONECT      C1P    3 C1M  C4   H1P
CONECT      C4     3 C5   C1P  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N1Y
CONECT      N1Y    3 C6   C2D HN1Y
CONECT      C2D    3 N1Y  C1Q  C1J
CONECT      C1Q    3 C2D  C2C  H1Q
CONECT      C1J    3 C2D  C1G  H1J
CONECT      C1G    3 C1J  C1I  H1G
CONECT      C1I    3 C1G  C2C  H1I
CONECT      C2C    3 C1Q  C1I  N1W
CONECT      N1W    3 C2C  C1Z HN1W
CONECT      C1Z    3 N1W  O1F  N1X
CONECT      O1F    1 C1Z
CONECT      N1X    3 C1Z  C2G HN1X
CONECT      C2G    3 N1X  C1R  N2K
CONECT      C1R    3 C2G  C2F  H1R
CONECT      C2F    3 C1R  C2L  N1V
CONECT      C2L    4 C2F  C1C  C1D  C1B
CONECT      C1C    4 C2L  H1C H1CA H1CB
CONECT      C1D    4 C2L  H1D H1DA H1DB
CONECT      C1B    4 C2L  H1B H1BA H1BB
CONECT      N1V    2 C2F  N2K
CONECT      N2K    3 C2G  N1V  C2E
CONECT      C2E    3 N2K  C1N  C1O
CONECT      C1N    3 C2E  C1K  H1N
CONECT      C1K    3 C1N  C2A  H1K
CONECT      C2A    3 C1K  C1A  C1L
CONECT      C1A    4 C2A  H1A H1AA H1AB
CONECT      C1L    3 C2A  C1O  H1L
CONECT      C1O    3 C2E  C1L  H1O
CONECT      H1S    1 C1S
CONECT     HN1E    1 N1E
CONECT     HN1A    1 N1E
CONECT      H1M    1 C1M
CONECT      H1P    1 C1P
CONECT      H2     1 C2
CONECT     HN1Y    1 N1Y
CONECT      H1Q    1 C1Q
CONECT      H1J    1 C1J
CONECT      H1G    1 C1G
CONECT      H1I    1 C1I
CONECT     HN1W    1 N1W
CONECT     HN1X    1 N1X
CONECT      H1R    1 C1R
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1N    1 C1N
CONECT      H1K    1 C1K
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1L    1 C1L
CONECT      H1O    1 C1O
END   
HET    R48             68
HETSYN     R48 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-but
HETSYN   2 R48 yl-1-p-tolyl-1H-pyrazol-5-yl)urea
HETNAM     R48 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b
HETNAM   2 R48 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      R48    C29 H30 N8 O1

RESIDUE   R49     69
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAR  CAI
CONECT      CAR    3 CBA  CBE  HAR
CONECT      CAI    3 CBA  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CBE  HAJ
CONECT      CBE    3 CAR  CAJ  NBK
CONECT      NBK    3 CBE  NAV  CBH
CONECT      NAV    2 NBK  CBG
CONECT      CBG    3 NAV  CBL  CAS
CONECT      CBL    4 CBG  CAC  CAD  CAB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CAD    4 CBL  HAD HADA HADB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAS    3 CBG  CBH  HAS
CONECT      CBH    3 NBK  CAS  NAX
CONECT      NAX    3 CBH  CAZ HNAX
CONECT      CAZ    3 NAX  OAF  NAW
CONECT      OAF    1 CAZ
CONECT      NAW    3 CAZ  CBC HNAW
CONECT      CBC    3 NAW  CAM  CAL
CONECT      CAM    3 CBC  CAO  HAM
CONECT      CAO    3 CAM  CBD  HAO
CONECT      CAL    3 CBC  CAN  HAL
CONECT      CAN    3 CAL  CBD  HAN
CONECT      CBD    3 CAO  CAN  NAY
CONECT      NAY    3 CBD  CBF HNAY
CONECT      CBF    3 NAY  CBJ  CAK
CONECT      CBJ    3 CBF  CAT  CBI
CONECT      CAT    3 CBJ  CBB  HAT
CONECT      CBB    3 CAT  NAE  CAP
CONECT      NAE    3 CBB HNAE HNAA
CONECT      CAP    3 CBB  CAQ  HAP
CONECT      CAQ    3 CAP  CBI  HAQ
CONECT      CBI    3 CBJ  CAQ  NAU
CONECT      NAU    2 CBI  CAH
CONECT      CAH    3 NAU  CAK  HAH
CONECT      CAK    3 CBF  CAH  HAK
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAR    1 CAR
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAS    1 CAS
CONECT     HNAX    1 NAX
CONECT     HNAW    1 NAW
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HNAY    1 NAY
CONECT      HAT    1 CAT
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
END   
HET    R49             69
HETNAM     R49 1-{4-[(6-aminoquinolin-4-yl)amino]phenyl}-3-[3-tert-but
HETNAM   2 R49 yl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      R49    C30 H31 N7 O1

RESIDUE   R4A    114
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL41 HL42
CONECT      CL3    4 CL4  CL2 HL31 HL32
CONECT      CL2    4 CL3  CL1 HL21 HL22
CONECT      CL1    4 CL2  CAL HL11 HL12
CONECT      CAL    3 CL1  CAK  CAM
CONECT      CAK    4 CAL  CAJ  CAB  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    4 NAA  CAM  HAN HAN1
CONECT      CAM    3 CAL  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL41    1 CL4
CONECT     HL42    1 CL4
CONECT     HL31    1 CL3
CONECT     HL32    1 CL3
CONECT     HL21    1 CL2
CONECT     HL22    1 CL2
CONECT     HL11    1 CL1
CONECT     HL12    1 CL1
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R4A            114
HETNAM     R4A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~]{3-
HETNAM   2 R4A [4-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,N
HETNAM   3 R4A ~10~)BUTOXY]-N,N-DIMETHYLANILINATO(2-)}RUTHENIUM
FORMUL      R4A    C44 H61 N7 O1 Ru1

RESIDUE   R4B     75
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  N2
CONECT      C17    4 C25  C16  C18  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C7   H6
CONECT      C7     3 C10  C8   C6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C12  C8   H8
CONECT      C15    3 O1   C16  C14
CONECT      CL1    1 C1
CONECT      C1     3 CL1  C2   C3
CONECT      C2     3 C1   C6   H9
CONECT      C3     3 C1   C4   H10
CONECT      C4     3 C3   C5   H11
CONECT      C5     3 C4   C6   H12
CONECT      C6     3 C7   C2   C5
CONECT      C18    4 C17  P1   H13  H14
CONECT      P1     4 C18  O2   O3   C19
CONECT      O2     2 P1   H15
CONECT      O3     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H16
CONECT      C21    3 C20  C22  H17
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H18
CONECT      C24    3 C19  C23  H19
CONECT      N2     3 C25  C26  H20
CONECT      C26    4 N2   C30  C27  H21
CONECT      C30    3 C26  O7   N3
CONECT      O7     1 C30
CONECT      C27    4 C26  H22  H23  H24
CONECT      N3     3 C30  C31  H25
CONECT      C31    4 N3   C35  C32  H26
CONECT      C35    3 C31  O10  N4
CONECT      O10    1 C35
CONECT      C32    4 C31  H27  H28  H29
CONECT      N4     3 C35  H30  H31
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C2
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C5
CONECT      H13    1 C18
CONECT      H14    1 C18
xxCONECT      H15    1 O2
CONECT      H16    1 C20
CONECT      H17    1 C21
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 N2
CONECT      H21    1 C26
CONECT      H22    1 C27
CONECT      H23    1 C27
CONECT      H24    1 C27
CONECT      H25    1 N3
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
CONECT      H30    1 N4
CONECT      H31    1 N4
END   
HET    R4B             75
HETSYN     R4B RXP470B
HETNAM     R4B N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[
HETNAM   2 R4B 3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propa
HETNAM   3 R4B noyl]-L-alanyl-L-alaninamide
FORMUL      R4B    C31 H31 Br1 Cl1 N4 O6 P1

RESIDUE   R4C     65
CONECT      O4     1 C25
CONECT      N1     2 O1   C13
CONECT      O1     2 N1   C15
CONECT      C25    3 O4   C17  N2
CONECT      C17    4 C25  C16  C18  H1
CONECT      C16    4 C17  C15  H2   H3
CONECT      C14    3 C13  C15  H4
CONECT      C13    3 N1   C14  C12
CONECT      C12    3 C13  C11  C9
CONECT      C11    3 C12  C10  H5
CONECT      C10    3 C11  C7   H6
CONECT      C7     3 C10  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C12  C8   H9
CONECT      C15    3 O1   C16  C14
CONECT      C18    4 C17  P1   H10  H11
CONECT      P1     4 C18  O3   O2   C19
CONECT      O3     2 P1   H12
CONECT      O2     1 P1
CONECT      C19    3 P1   C20  C24
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  BR1  C23
CONECT      BR1    1 C22
CONECT      C23    3 C22  C24  H15
CONECT      C24    3 C19  C23  H16
CONECT      N2     3 C25  C26  H17
CONECT      C26    4 N2   C30  C27  H18
CONECT      C30    3 C26  O7   N3
CONECT      O7     1 C30
CONECT      C27    4 C26  H19  H20  H21
CONECT      N3     3 C30  C31  H22
CONECT      C31    4 N3   C35  C32  H23
CONECT      C35    3 C31  O10  N4
CONECT      O10    1 C35
CONECT      C32    4 C31  H24  H25  H26
CONECT      N4     3 C35  H27  H28
CONECT      H1     1 C17
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C14
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C18
CONECT      H11    1 C18
xxCONECT      H12    1 O3
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C23
CONECT      H16    1 C24
CONECT      H17    1 N2
CONECT      H18    1 C26
CONECT      H19    1 C27
CONECT      H20    1 C27
CONECT      H21    1 C27
CONECT      H22    1 N3
CONECT      H23    1 C31
CONECT      H24    1 C32
CONECT      H25    1 C32
CONECT      H26    1 C32
CONECT      H27    1 N4
CONECT      H28    1 N4
END   
HET    R4C             65
HETSYN     R4C RXP470C
HETNAM     R4C N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(
HETNAM   2 R4C 3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-a
HETNAM   3 R4C laninamide
FORMUL      R4C    C25 H28 Br1 N4 O6 P1

RESIDUE   R4K     30
CONECT      C50    3 C51  C55  C29
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C50  C54  N31
CONECT      N31    3 C55  C32  H31
CONECT      C32    3 N31  O33  C29
CONECT      O33    1 C32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   O34  C29  HB2
CONECT      O34    2 CB   H34
CONECT      C29    4 C50  C32  CB   O30
CONECT      O30    2 C29  H30
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H31    1 N31
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      H34    1 O34
CONECT      H30    1 O30
CONECT      H54    1 C54
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    R4K             30
HETNAM     R4K (2S,3R)-2-azanyl-3-hydroxy-3-[(3S)-3-hydroxy-2-oxo-1H-i
HETNAM   2 R4K ndol-3-yl]propanoic acid
FORMUL      R4K    C11 H12 N2 O5

RESIDUE   R4L     90
CONECT      CAP    4 CAN  CBO HAP1 HAP2
CONECT      CAN    4 CAP  CAO HAN1 HAN2
CONECT      CAO    4 CAN  CAQ HAO1 HAO2
CONECT      CAQ    4 CAO  CBO HAQ1 HAQ2
CONECT      CBO    4 CAP  CAQ  NBT  HBO
CONECT      NBT    3 CBO  CBK  C4
CONECT      CBK    3 NBT  CAK  CBJ
CONECT      CAK    3 CBK  CAG  HAK
CONECT      CAG    3 CAK  CAF  HAG
CONECT      CAF    3 CAG  CAJ  HAF
CONECT      CAJ    3 CAF  CBJ  HAJ
CONECT      CBJ    3 CBK  CAJ  CBI
CONECT      CBI    3 CBJ  OAE  NBS
CONECT      OAE    1 CBI
CONECT      NBS    3 CBI  CAC  C5
CONECT      CAC    4 NBS HAC1 HAC2 HAC3
CONECT      C5     3 NBS  C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C4     3 NBT  C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NBB
CONECT      NBB    3 C2   CBF  HBB
CONECT      CBF    3 NBB  CBH  CAI
CONECT      CBH    3 CBF  CAM  OBC
CONECT      CAM    3 CBH  CBE  HAM
CONECT      OBC    2 CBH  CAA
CONECT      CAA    4 OBC HAA1 HAA2 HAA3
CONECT      CAI    3 CBF  CAH  HAI
CONECT      CAH    3 CAI  CBE  HAH
CONECT      CBE    3 CAM  CAH  CBD
CONECT      CBD    3 CBE  OAD  NBQ
CONECT      OAD    1 CBD
CONECT      NBQ    3 CBD  CAU  CAT
CONECT      CAU    4 NBQ  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CBN HAS1 HAS2
CONECT      CAT    4 NBQ  CAR HAT1 HAT2
CONECT      CAR    4 CAT  CBN HAR1 HAR2
CONECT      CBN    4 CAS  CAR  NBR  HBN
CONECT      NBR    3 CBN  CAX  CAY
CONECT      CAX    4 NBR  CAV HAX1 HAX2
CONECT      CAV    4 CAX  NBP HAV1 HAV2
CONECT      NBP    3 CAV  CAB  CAW
CONECT      CAB    4 NBP HAB1 HAB2 HAB3
CONECT      CAW    4 NBP  CAY HAW1 HAW2
CONECT      CAY    4 NBR  CAW HAY1 HAY2
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HBO    1 CBO
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      H6     1 C6
CONECT      HBB    1 NBB
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAH    1 CAH
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBN    1 CBN
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
END   
HET    R4L             90
HETNAM     R4L 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-
HETNAM   2 R4L yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrim
HETNAM   3 R4L ido[4,5-b][1,4]benzodiazepin-6-one
FORMUL      R4L    C35 H44 N8 O3

RESIDUE   R51     25
CONECT      C2     3 C4   O1   H2
CONECT      C5     4 O13  C6   C4   H5
CONECT      O13    2 C5   H13
CONECT      C6     4 C5   O14  C7   H6
CONECT      O14    2 C6   H14
CONECT      C7     4 C6   O8  H7C1 H7C2
CONECT      O8     2 C7   P9
CONECT      P9     4 O8   O12  O11  O10
CONECT      O12    2 P9   H12
CONECT      O11    2 P9   H11
CONECT      O10    1 P9
CONECT      O4     2 C4   HA
CONECT      C4     4 C2   C5   O4   H4
CONECT      O1     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 O13
CONECT      H6     1 C6
CONECT      H14    1 O14
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT      H12    1 O12
CONECT      HA     1 O4
CONECT      H2     1 C2
xxCONECT      H11    1 O11
END   
HET    R51             25
HETNAM     R51 5-O-phosphono-D-ribose
FORMUL      R51    C5 H11 O8 P1

RESIDUE   R52     25
CONECT      O2     1 C1
CONECT      C1     3 O2   C4   HC
CONECT      O3     2 C4   H3
CONECT      C3     4 O4   C2   C4   HA
CONECT      O4     2 C3   HB
CONECT      C2     4 C3   O5   C5   H2
CONECT      O5     2 C2   H5
CONECT      C5     4 C2   O6  H5C1 H5C2
CONECT      C4     4 C1   O3   C3   H4
CONECT      O6     2 C5   P1
CONECT      P1     4 O6   O9   O7   O8
CONECT      O9     1 P1
CONECT      O7     2 P1   H7
CONECT      O8     2 P1   H8
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      HA     1 C3
CONECT      HB     1 O4
CONECT      H2     1 C2
CONECT      H5     1 O5
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 O7
CONECT      H8     1 O8
CONECT      HC     1 C1
END   
HET    R52             25
HETNAM     R52 5-O-phosphono-D-ribose
FORMUL      R52    C5 H11 O8 P1

RESIDUE   R55     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O99  C73
CONECT      O99    2 C72  H99
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  N91
CONECT      C76    3 C71  C75  H76
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C97  C98  C95
CONECT      C97    4 C94 H971 H972 H973
CONECT      C98    4 C94 H981 H982 H983
CONECT      C95    4 C94  C96 H951 H952
CONECT      C96    4 N91  C95 H961 H962
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H99    1 O99
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
END   
HET    R55             81
HETNAM     R55 N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO
HETNAM   2 R55 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R55    C33 H39 N5 O4

RESIDUE   R56     59
CONECT      C1     3 C3   C10  H1
CONECT      C3     3 C1   C5   H3
CONECT      C5     3 C3   C7   H5
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C1   C8   H10
CONECT      C12    4 C7   S15 H121 H122
CONECT      S15    4 C12  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C20  HNI
CONECT      C20    4 N18  C22  C30  H20
CONECT      C22    3 C20  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C37
CONECT      C25    4 N24  C27  S33  H25
CONECT      C27    4 C25  C30 H271 H272
CONECT      C30    4 C20  C27 H301 H302
CONECT      S33    2 C25  C34
CONECT      C34    4 S33  C37 H341 H342
CONECT      C37    4 N24  C34  C39  H37
CONECT      C39    3 C37  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C43  HN
CONECT      C43    4 N41  C46 H431 H432
CONECT      C46    4 C43  C49 H461 H462
CONECT      C49    4 C46  N52 H491 H492
CONECT      N52    3 C49  C54  HN2
CONECT      C54    3 N52  N55  N58
CONECT      N55    3 C54 HN51 HN52
CONECT      N58    2 C54  HN8
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HNI    1 N18
CONECT      H20    1 C20
CONECT      H25    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      HN     1 N41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      HN2    1 N52
CONECT     HN51    1 N55
CONECT     HN52    1 N55
CONECT      HN8    1 N58
END   
HET    R56             59
HETNAM     R56 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3
HETNAM   2 R56 ,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AM
HETNAM   3 R56 IDE
FORMUL      R56    C19 H28 N6 O4 S2

RESIDUE   R5A    115
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL51 HL52
CONECT      CL3    4 CL4  CL2 HL41 HL42
CONECT      CL2    4 CL3  CL1 HL31 HL32
CONECT      CL1    4 CL2  CL0 HL21 HL22
CONECT      CL0    4 CL1  CAG HL11 HL12
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAI
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAJ
CONECT      CAG    3 CL0  CAH  CAF
CONECT      CA0    3 CAK  CAM  HAG
CONECT      CAF    3 CAG  CAE  HAM
CONECT      CAE    3 CAF  NAD  HAN
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAE
CONECT      CAM    3 CA0  CAN  HAF
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HBB HCK1
CONECT      CCJ    4 CCK  CCI  HBC HCJ1
CONECT      CCI    3 CCJ  CCH  HBD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HBE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HBH HCE1
CONECT      CCD    4 CCE  CCC  HBI HCD1
CONECT      CCC    4 CCD  CCB  HBJ HCC1
CONECT      CCB    4 CCC  NCA  HBK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HCB HBK1
CONECT      CBJ    4 CBK  CBI  HCC HBJ1
CONECT      CBI    4 CBJ  CBH  HCD HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HCE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HCH HBE1
CONECT      CBD    4 CBE  CBC  HCI HBD1
CONECT      CBC    4 CBD  CBB  HCJ HBC1
CONECT      CBB    4 CBC  NBA  HCK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL51    1 CL4
CONECT     HL52    1 CL4
CONECT     HL41    1 CL3
CONECT     HL42    1 CL3
CONECT     HL31    1 CL2
CONECT     HL32    1 CL2
CONECT     HL21    1 CL1
CONECT     HL22    1 CL1
CONECT     HL11    1 CL0
CONECT     HL12    1 CL0
CONECT      HAI    1 CAJ
CONECT      HAJ    1 CAI
CONECT      HAG    1 CA0
CONECT      HAM    1 CAF
CONECT      HAN    1 CAE
CONECT      HAE    1 CAN
CONECT      HAF    1 CAM
CONECT      HBB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HBC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HBD    1 CCI
CONECT      HCG    1 CCG
CONECT      HBE    1 CCH
CONECT      HCF    1 CCF
CONECT      HBH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HBI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HBJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HBK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HCB    1 CBK
CONECT     HBK1    1 CBK
CONECT      HCC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HCD    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HCE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HCH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HCI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HCJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HCK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R5A            115
HETSYN     R5A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R5A {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R5A N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R5A RUTHENIUM WIRE, 5 CARBON LINKER
FORMUL      R5A    C45 H61 N7 O1 Ru1

RESIDUE   R5B    115
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL51 HL52
CONECT      CL3    4 CL4  CL2 HL41 HL42
CONECT      CL2    4 CL3  CL1 HL31 HL32
CONECT      CL1    4 CL2  CL0 HL21 HL22
CONECT      CL0    4 CL1  CAG HL11 HL12
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAI
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CAI    3 CAJ  CAH  HAJ
CONECT      CAG    3 CL0  CAH  CAF
CONECT      CA0    3 CAK  CAM  HAG
CONECT      CAF    3 CAG  CAE  HAM
CONECT      CAE    3 CAF  NAD  HAN
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAE
CONECT      CAM    3 CA0  CAN  HAF
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HBB HCK1
CONECT      CCJ    4 CCK  CCI  HBC HCJ1
CONECT      CCI    3 CCJ  CCH  HBD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HBE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HBH HCE1
CONECT      CCD    4 CCE  CCC  HBI HCD1
CONECT      CCC    4 CCD  CCB  HBJ HCC1
CONECT      CCB    4 CCC  NCA  HBK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HCB HBK1
CONECT      CBJ    4 CBK  CBI  HCC HBJ1
CONECT      CBI    4 CBJ  CBH  HCD HBI1
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HCE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HCH HBE1
CONECT      CBD    4 CBE  CBC  HCI HBD1
CONECT      CBC    4 CBD  CBB  HCJ HBC1
CONECT      CBB    4 CBC  NBA  HCK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL51    1 CL4
CONECT     HL52    1 CL4
CONECT     HL41    1 CL3
CONECT     HL42    1 CL3
CONECT     HL31    1 CL2
CONECT     HL32    1 CL2
CONECT     HL21    1 CL1
CONECT     HL22    1 CL1
CONECT     HL11    1 CL0
CONECT     HL12    1 CL0
CONECT      HAI    1 CAJ
CONECT      HAJ    1 CAI
CONECT      HAG    1 CA0
CONECT      HAM    1 CAF
CONECT      HAN    1 CAE
CONECT      HAE    1 CAN
CONECT      HAF    1 CAM
CONECT      HBB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HBC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HBD    1 CCI
CONECT      HCG    1 CCG
CONECT      HBE    1 CCH
CONECT      HCF    1 CCF
CONECT      HBH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HBI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HBJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HBK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HCB    1 CBK
CONECT     HBK1    1 CBK
CONECT      HCC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HCD    1 CBI
CONECT     HBI1    1 CBI
CONECT      HBG    1 CBG
CONECT      HCE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HCH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HCI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HCJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HCK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R5B            115
HETSYN     R5B BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R5B {[5-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R5B N~10~)PENTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R5B RUTHENIUM WIRE WC5
FORMUL      R5B    C45 H61 N7 O1 Ru1

RESIDUE   R5P     25
CONECT      C1     3 O1   C2   H11
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   P
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H11    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    R5P             25
HETNAM     R5P RIBOSE-5-PHOSPHATE
FORMUL      R5P    C5 H11 O8 P1

RESIDUE   R64     54
CONECT      O1     2 C2   C9
CONECT      C2     3 O1   C3   C10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 O1   C4   C8
CONECT      C10    3 C2   O30  C31
CONECT      O30    1 C10
CONECT      C31    3 C10  N32  N35
CONECT      N32    3 C31  C30  C33
CONECT      C30    4 N32 H301 H302 H303
CONECT      C33    3 N32  C34 HC33
CONECT      C34    3 C33  N35 HC34
CONECT      N35    2 C31  C34
CONECT      C11    4 C3  H111 H112 H113
CONECT      O12    2 C5   C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 HC19
CONECT      C20    3 C19  C21 HC20
CONECT      C21    3 C20  N22 HC21
CONECT      N22    2 C21  C23
CONECT      C23    3 C18  N22 HC23
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     HC33    1 C33
CONECT     HC34    1 C34
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HC19    1 C19
CONECT     HC20    1 C20
CONECT     HC21    1 C21
CONECT     HC23    1 C23
END   
HET    R64             54
HETNAM     R64 (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-
HETNAM   2 R64 YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE
FORMUL      R64    C23 H24 N4 O3

RESIDUE   R68     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O82  C73
CONECT      O82    2 C72  H82
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  C91
CONECT      C76    3 C71  C75  F89
CONECT      F89    1 C76
CONECT      C91    4 C75  C92  N96  H91
CONECT      C92    4 C91  C97  C98  C93
CONECT      C97    4 C92 H971 H972 H973
CONECT      C98    4 C92 H981 H982 H983
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  N96 H951 H952
CONECT      N96    3 C91  C95  H96
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H82    1 O82
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H91    1 C91
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT      H96    1 N96
END   
HET    R68             81
HETNAM     R68 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-
HETNAM   2 R68 6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAM
HETNAM   3 R68 IDE
FORMUL      R68    C33 H38 F1 N5 O4

RESIDUE   R69     68
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O92  C73
CONECT      O92    2 C72  H92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C76    3 C71  C75  H76
CONECT      C75    3 C74  C76  N95
CONECT      N95    3 C75  C98  C99
CONECT      C98    4 N95 H981 H982 H983
CONECT      C99    4 N95 H991 H992 H993
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H92    1 O92
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H991    1 C99
CONECT     H992    1 C99
CONECT     H993    1 C99
END   
HET    R69             68
HETNAM     R69 N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AM
HETNAM   2 R69 INO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R69    C28 H31 N5 O4

RESIDUE   R6A    118
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL61 HL62
CONECT      CL3    4 CL4  CL2 HL51 HL52
CONECT      CL2    4 CL3  CL1 HL41 HL42
CONECT      CL1    4 CL2  CL0 HL31 HL32
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL5
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CL0    4 CL1  CL5 HL21 HL22
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CL5    4 CA0  CL0 HL11 HL12
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL61    1 CL4
CONECT     HL62    1 CL4
CONECT     HL51    1 CL3
CONECT     HL52    1 CL3
CONECT     HL41    1 CL2
CONECT     HL42    1 CL2
CONECT     HL31    1 CL1
CONECT     HL32    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL21    1 CL0
CONECT     HL22    1 CL0
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL11    1 CL5
CONECT     HL12    1 CL5
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R6A            118
HETSYN     R6A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R6A {[6-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R6A N~10~)HEXYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R6A RUTHENIUM WIRE, 6 CARBON LINKER
FORMUL      R6A    C46 H63 N7 O1 Ru1

RESIDUE   R6C     51
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  OAJ
CONECT      OAJ    2 CAM  CAD
CONECT      CAD    4 OAJ  CAE HAD1 HAD2
CONECT      CAE    3 CAD  CAG  CAB
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAE  CAC  HAB
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    R6C             51
HETSYN     R6C O6-(R)-ROSCOVITINE, R-2-(6-BENZYLOXY-9-ISOPROPYL-9H-PUR
HETSYN   2 R6C IN-2-YLAMINO)-BUTAN-1-OL
HETNAM     R6C (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}
HETNAM   2 R6C BUTAN-1-OL
FORMUL      R6C    C19 H25 N5 O2

RESIDUE   R6G     82
CONECT      C      4 O    C28  HC1  HC2
CONECT      O      2 C    HO1
CONECT      N      3 C6   C31  H
CONECT      N1     3 C11  C29  H1
CONECT      C1     3 C2   C6   HA
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N    C1   C5
CONECT      C7     3 C3   C8   C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   O1   C10
CONECT      O1     2 C2   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 N1   C10  C12  H11
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C7   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C23
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C22
CONECT      C20    4 C12 H201 H202 H203
CONECT      C21    4 C5  H211 H212 H213
CONECT      C22    3 C19  O2   O3
CONECT      O2     2 C22  H2
CONECT      O3     1 C22
CONECT      C23    3 C17  O4   N2
CONECT      O4     1 C23
CONECT      N2     3 C23  C24  HB
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C    C27 H281 H282
CONECT      C29    4 N1   C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H      1 N
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H1     1 N1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HA     1 C1
CONECT      H4     1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H2     1 O2
CONECT      HB     1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      HO1    1 O
CONECT      H11    1 C11
END   
HET    R6G             82
HETNAM     R6G RHODAMINE 6G
FORMUL      R6G    C33 H41 N3 O5

RESIDUE   R71     55
CONECT      C8     3 C7   C13  C9
CONECT      C7     3 C8   O21  C1
CONECT      O21    1 C7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   F22  C5
CONECT      F22    1 C6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O14  C3
CONECT      O14    2 C4   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N24 H201 H202
CONECT      N24    3 C20  C27  C25
CONECT      C27    4 N24 H271 H272 H273
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C29  H26
CONECT      C29    3 C26 H291 H292
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12 BR23  C10
CONECT     BR23    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    R71             55
HETSYN     R71 Ro 48-8071
HETNAM     R71 [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4
HETNAM   2 R71 -BROMOPHENYL)METHANONE
FORMUL      R71    C23 H27 Br1 F1 N1 O2

RESIDUE   R78     77
CONECT      N1     2 C4   C1
CONECT      N3     3 C5   C8   C2
CONECT      C4     3 N1   C3   H4
CONECT      C5     4 N3   C6   C9   H5
CONECT      C6     3 C5   O1   N4
CONECT      C7     3 C20  C16  N5
CONECT      C8     4 N3   C15  C12  H8
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C15    4 C8   C14  H15 H15A
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C7   C19  H20
CONECT      C21    3 O2   N6   C18
CONECT      C22    4 N6   C29  C23  H22
CONECT      C24    4 N7   C23  H24 H24A
CONECT      C28    4 C29  N7   H28 H28A
CONECT      O2     1 C21
CONECT      N6     3 C21  C22  HN6
CONECT      C29    4 C22  C28  H29 H29A
CONECT      N7     3 C24  C28  C30
CONECT      C30    4 N7   H30 H30A H30B
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C18    3 C17  C21  C19
CONECT      C16    3 C7   C17  O3
CONECT      O3     2 C16  C31
CONECT      C31    4 O3   H31 H31A H31B
CONECT      C19    3 C20  C18  H19
CONECT      N5     3 C7   C1   HN5
CONECT      C1     3 N1   N5   N2
CONECT      N2     2 C1   C2
CONECT      C2     3 N3   N2   C3
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C9     4 C5   C10  H9   H9A
CONECT      O1     1 C6
CONECT      N4     3 C6   C11  C3
CONECT      C11    4 N4   H11 H11A H11B
CONECT      C3     3 C4   C2   N4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HN6    1 N6
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H19    1 C19
CONECT      HN5    1 N5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    R78             77
HETNAM     R78 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-t
HETNAM   2 R78 etrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpipe
HETNAM   3 R78 ridin-4-yl)benzamide
FORMUL      R78    C28 H39 N7 O3

RESIDUE   R79     55
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C6C    3 O    C7C  C5C
CONECT      C7C    3 C6C  C7P  H7C
CONECT      C7P    3 C7C  S1C  C3P
CONECT      S1C    2 C7P  N2C
CONECT      N2C    2 S1C  C3C
CONECT      C3C    3 N2C  C3P  C1D
CONECT      C3P    3 C7P  C3C  C4C
CONECT      C4C    3 C3P  C5C  H4C
CONECT      C5C    3 C6C  C4C  H5C
CONECT      C1D    3 C3C  C6D  C2D
CONECT      C6D    3 C1D  C5D  H6D
CONECT      C5D    3 C6D  C4D  H5D
CONECT      C4D    3 C5D  C3D BR27
CONECT      C3D    3 C4D  C2D  H3D
CONECT      C2D    3 C1D  C3D  H2D
CONECT     BR27    1 C4D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H7C    1 C7C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6D    1 C6D
CONECT      H5D    1 C5D
CONECT      H3D    1 C3D
CONECT      H2D    1 C2D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    R79             55
HETNAM     R79 N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HE
HETNAM   2 R79 XYL)-N-METHYLPROP-2-EN-1-AMINE
FORMUL      R79    C23 H27 Br1 N2 O1 S1

RESIDUE   R7A     34
CONECT      SD     2 CE   S1
CONECT      CE     4 SD   C3   H8   H9
CONECT      C3     3 CE   C2   C4
CONECT      C2     4 C3   C9   C8   N1
CONECT      C9     4 C2   H10  H11  H12
CONECT      C8     4 C2   H13  H14  H15
CONECT      C4     3 C3   BR4  C5
CONECT      BR4    1 C4
CONECT      C5     4 C4   C6   C7   N1
CONECT      C6     4 C5   H16  H17  H18
CONECT      C7     4 C5   H19  H20  H21
CONECT      N1     3 C2   C5   O1
CONECT      O1     1 N1
CONECT      H8     1 CE
CONECT      H9     1 CE
CONECT      H10    1 C9
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C6
CONECT      H17    1 C6
CONECT      H18    1 C6
CONECT      H19    1 C7
CONECT      H20    1 C7
CONECT      H21    1 C7
CONECT      S1     4 SD   C10  O2   O3
CONECT      C10    4 S1   H1   H2   H3
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
END   
HET    R7A             34
HETNAM     R7A S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-p
HETNAM   2 R7A yrrol-3-yl)methyl] methanesulfonothioate
FORMUL      R7A    C10 H17 Br1 N1 O3 S2

RESIDUE   R7U    121
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL71 HL72
CONECT      CL3    4 CL4  CL2 HL61 HL62
CONECT      CL2    4 CL3  CL1 HL51 HL52
CONECT      CL1    4 CL2  CL0 HL41 HL42
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL6
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCB HCK1
CONECT      CCJ    4 CCK  CCI  HCC HCJ1
CONECT      CCI    3 CCJ  CCH  HCD
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCE
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCH HCE1
CONECT      CCD    4 CCE  CCC  HCI HCD1
CONECT      CCC    4 CCD  CCB  HCJ HCC1
CONECT      CCB    4 CCC  NCA  HCK HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBB HBK1
CONECT      CL0    4 CL1  CL5 HL31 HL32
CONECT      CBJ    4 CBK  CBI  HBC HBJ1
CONECT      CBI    4 CBJ  CBH  HBD HBI1
CONECT      CL6    4 CA0  CL5 HL11 HL12
CONECT      CL5    4 CL0  CL6 HL21 HL22
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CBH    4 CBI  CBG  HBE HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBH HBE1
CONECT      CBD    4 CBE  CBC  HBI HBD1
CONECT      CBC    4 CBD  CBB  HBJ HBC1
CONECT      CBB    4 CBC  NBA  HBK HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL71    1 CL4
CONECT     HL72    1 CL4
CONECT     HL61    1 CL3
CONECT     HL62    1 CL3
CONECT     HL51    1 CL2
CONECT     HL52    1 CL2
CONECT     HL41    1 CL1
CONECT     HL42    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCB    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCC    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCD    1 CCI
CONECT      HCG    1 CCG
CONECT      HCE    1 CCH
CONECT      HCF    1 CCF
CONECT      HCH    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCI    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCJ    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCK    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBB    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL31    1 CL0
CONECT     HL32    1 CL0
CONECT      HBC    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBD    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL11    1 CL6
CONECT     HL12    1 CL6
CONECT     HL21    1 CL5
CONECT     HL22    1 CL5
CONECT      HBG    1 CBG
CONECT      HBE    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBH    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBI    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBJ    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBK    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R7U            121
HETSYN     R7U BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R7U {[7-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R7U N~10~)HEPTYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R7U RUTHENIUM WIRE, 7 CARBON LINKER
FORMUL      R7U    C47 H65 N7 O1 Ru1

RESIDUE   R82     49
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C8
CONECT      O6     2 C5   C7
CONECT      C7     4 O6  H71C H72C H73C
CONECT      C8     3 C5   C9   S15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   N11
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12 H141 H142 H143
CONECT      S15    4 C8   O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C19  C27
CONECT      C19    4 N18  C20  C21  H19
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N18  C22  C26
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    R82             49
HETNAM     R82 N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol
HETNAM   2 R82 -1-yl]sulfonyl}phenyl)acetamide
FORMUL      R82    C19 H22 N2 O5 S1

RESIDUE   R83     60
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C8
CONECT      O6     2 C5   C7
CONECT      C7     4 O6  H71C H72C H73C
CONECT      C8     3 C5   C9   S15
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   N11
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12 H141 H142 H143
CONECT      S15    4 C8   O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15  C19  H18
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  N26
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H18    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
END   
HET    R83             60
HETNAM     R83 N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]p
HETNAM   2 R83 henyl}acetamide
FORMUL      R83    C22 H29 N3 O5 S1

RESIDUE   R84     81
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O6   C8
CONECT      O6     2 C5   C7
CONECT      C7     4 O6  H71C H72C H73C
CONECT      C8     3 C5   C9   S19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   N11
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      S19    4 C8   O20  O21  N22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 S19  C23  H22
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N30
CONECT      N30    3 C29  C31  C44
CONECT      C31    4 N30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34  C43  H33
CONECT      C34    4 C33  O35 H341 H342
CONECT      O35    2 C34  C36
CONECT      C36    3 O35  O37  C38
CONECT      O37    1 C36
CONECT      C38    4 C36  C39 H381 H382
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    3 C39  O41  O42
CONECT      O41    1 C40
CONECT      O42    2 C40  H42
CONECT      C43    4 C33  C44 H431 H432
CONECT      C44    4 N30  C43 H441 H442
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H9     1 C9
CONECT      H11    1 N11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 O18
CONECT      H22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H42    1 O42
END   
HET    R84             81
HETNAM     R84 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethox
HETNAM   2 R84 yphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]met
HETNAM   3 R84 hoxy}-4-oxobutanoic acid
FORMUL      R84    C29 H37 N3 O11 S1

RESIDUE   R86     72
CONECT      C48    4 O47 H481 H482 H483
CONECT      O47    2 C48  C44
CONECT      C44    3 O47  C45  C43
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C41  H46
CONECT      C43    3 C44  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C46  C42  C38
CONECT      C38    4 C41  C37 H381 H382
CONECT      C37    4 C38  N35 H371 H372
CONECT      N35    3 C37  C33 HN35
CONECT      C33    3 N35  O34  C32
CONECT      O34    1 C33
CONECT      C32    4 C33  C25 H321 H322
CONECT      C25    4 C32  C26  N24  H25
CONECT      C26    4 C25  N21 H261 H262
CONECT      N24    3 C25  C27  C23
CONECT      C27    3 N24  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C31  C30  H29
CONECT      C31    4 C29 H311 H312 H313
CONECT      C30    4 C29 H301 H302 H303
CONECT      C23    4 N24  C22 H231 H232
CONECT      C22    4 C23  N21 H221 H222
CONECT      N21    3 C26  C22  C13
CONECT      C13    3 N21  N12  C14
CONECT      N12    2 C13  C11
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C17  N16
CONECT      C17    4 C15 H171 H172 H173
CONECT      N16    2 C15  C11
CONECT      C11    3 N12  N16  N3
CONECT      N3     3 C11  C4   C2
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   NFE  H5
CONECT      NFE    2 C5   C2
CONECT      C2     3 N3   NFE  H2
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HN35    1 N35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
END   
HET    R86             72
HETNAM     R86 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]
HETNAM   2 R86 -1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHY
HETNAM   3 R86 L]ACETAMIDE
FORMUL      R86    C27 H35 N7 O3

RESIDUE   R88     47
CONECT      C1A    3 C1   C6A  C2A
CONECT      C1     3 C1A  O2   C1B
CONECT      O2     1 C1
CONECT      C1B    3 C1   C6B  C2B
CONECT      C6B    3 C1B  C5B  H6
CONECT      C5B    3 C6B  C4B  H5
CONECT      C4B    3 C5B  C3B  O1C
CONECT      C2C    4 C3C  O1C H151 H152
CONECT      C3C    3 C2C  C4C  H16
CONECT      C4C    3 C3C  C5C  H17
CONECT      C5C    4 C4C  N1D H201 H202
CONECT      N1D    3 C5C  C1F  C1E
CONECT      C1F    4 N1D H271 H272 H273
CONECT      C1E    4 N1D  C2E  C3E  H25
CONECT      C2E    4 C1E  C3E H261 H262
CONECT      C3B    3 C4B  C2B  H3
CONECT      C2B    3 C1B  C3B  H2
CONECT      C6A    3 C1A  C5A  H13
CONECT      C5A    3 C6A  C4A  H12
CONECT      C4A    3 C5A BR23  C3A
CONECT      O1C    2 C4B  C2C
CONECT      C3E    4 C1E  C2E H3E1 H3E2
CONECT     BR23    1 C4A
CONECT      C3A    3 C4A  C2A  H10
CONECT      C2A    3 C1A  C3A  H9
CONECT      H6     1 C6B
CONECT      H5     1 C5B
CONECT     H151    1 C2C
CONECT     H152    1 C2C
CONECT      H16    1 C3C
CONECT      H17    1 C4C
CONECT     H201    1 C5C
CONECT     H202    1 C5C
CONECT     H271    1 C1F
CONECT     H272    1 C1F
CONECT     H273    1 C1F
CONECT      H25    1 C1E
CONECT     H261    1 C2E
CONECT     H262    1 C2E
CONECT      H3     1 C3B
CONECT      H2     1 C2B
CONECT      H13    1 C6A
CONECT      H12    1 C5A
CONECT     H3E1    1 C3E
CONECT     H3E2    1 C3E
CONECT      H10    1 C3A
CONECT      H9     1 C2A
END   
HET    R88             47
HETNAM     R88 (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BU
HETNAM   2 R88 T-2-ENYL}OXY)PHENYL]METHANONE
FORMUL      R88    C21 H22 Br1 N1 O2

RESIDUE   R8D     40
CONECT     CL28    1 C13
CONECT      C13    3CL28  C8   C12
CONECT      C8     3 C13  O7   C9
CONECT      O7     2 C8   C4
CONECT      C4     3 O7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C25  C1
CONECT      C25    2 C2   N26
CONECT      N26    1 C25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5  CL27  C1
CONECT     CL27    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   O14
CONECT      C9     3 C8   C10  H9
CONECT      O14    2 C10  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    3 C15  N20  C17
CONECT      N20    2 C16  N19
CONECT      N19    3 N20  C18 HN19
CONECT      C18    3 N19  N24  C17
CONECT      N24    2 C18  C23
CONECT      C23    3 N24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C17  H21
CONECT      C17    3 C16  C18  C21
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN19    1 N19
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    R8D             40
HETNAM     R8D 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylm
HETNAM   2 R8D ethoxy)phenoxy]benzonitrile
FORMUL      R8D    C20 H12 Cl2 N4 O2

RESIDUE   R8E     42
CONECT     CL29    1 C13
CONECT      C13    3CL29  C8   C12
CONECT      C8     3 C13  O7   C9
CONECT      O7     2 C8   C4
CONECT      C4     3 O7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C26  C1
CONECT      C26    2 C2   N27
CONECT      N27    1 C26
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5  CL28  C1
CONECT     CL28    1 C6
CONECT      C1     3 C2   C6   H1
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   O14
CONECT      C9     3 C8   C10  H9
CONECT      O14    2 C10  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    3 C15  N20  C17
CONECT      N20    2 C16  N19
CONECT      N19    3 N20  C18 HN19
CONECT      C18    3 N19  N24  C17
CONECT      N24    2 C18  C23
CONECT      C23    3 N24  N25  C22
CONECT      N25    3 C23 HN25 HN2A
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C17  H21
CONECT      C17    3 C16  C18  C21
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN19    1 N19
CONECT     HN25    1 N25
CONECT     HN2A    1 N25
CONECT      H22    1 C22
CONECT      H21    1 C21
END   
HET    R8E             42
HETNAM     R8E 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-
HETNAM   2 R8E 2-chlorophenoxy}-5-chlorobenzonitrile
FORMUL      R8E    C20 H13 Cl2 N5 O2

RESIDUE   R8G    134
CONECT      CAA    4 NCA  H1   H2   H3
CONECT      CAB    4 NCB  H4   H5   H6
CONECT      CAC    4 NCC  H7   H8   H9
CONECT      CAD    4 NCD  H10  H11  H12
CONECT      OAE    1 CBQ
CONECT      OAF    1 CBR
CONECT      OAG    1 CBS
CONECT      OAH    1 CBT
CONECT      CAI    3 CBP  CBU  H13
CONECT      CAJ    3 CBO  CBV  H14
CONECT      CAK    4 CAO  CAQ  H15  H16
CONECT      CAL    4 CAP  CAR  H17  H18
CONECT      CAM    4 CAS  CBK  H19  H20
CONECT      CAN    4 CAT  CBL  H21  H22
CONECT      CAO    4 CAK  NBM  H23  H24
CONECT      CAP    4 CAL  NBN  H25  H26
CONECT      CAQ    4 CAK  NCE  H27  H28
CONECT      CAR    4 CAL  NCF  H29  H30
CONECT      CAS    4 CAM  NCG  H31  H32
CONECT      CAT    4 CAN  NCH  H33  H34
CONECT      CAU    4 CBC  NCA  H35  H36
CONECT      CAV    4 CBD  NCA  H37  H38
CONECT      CAW    4 CBE  NCB  H39  H40
CONECT      CAX    4 CBF  NCB  H41  H42
CONECT      CAY    4 CBG  NCC  H43  H44
CONECT      CAZ    4 CBH  NCC  H45  H46
CONECT      CBA    4 CBI  NCD  H47  H48
CONECT      CBB    4 CBJ  NCD  H49  H50
CONECT      CBC    4 CAU  NCE  H51  H52
CONECT      CBD    4 CAV  NCE  H53  H54
CONECT      CBE    4 CAW  NCF  H55  H56
CONECT      CBF    4 CAX  NCF  H57  H58
CONECT      CBG    4 CAY  NCG  H59  H60
CONECT      CBH    4 CAZ  NCG  H61  H62
CONECT      CBI    4 CBA  NCH  H63  H64
CONECT      CBJ    4 CBB  NCH  H65  H66
CONECT      CBK    4 CAM  NCI  H67  H68
CONECT      CBL    4 CAN  NCJ  H69  H70
CONECT      NBM    3 CAO  CBO  H71
CONECT      NBN    3 CAP  CBP  H72
CONECT      CBO    3 CAJ  NBM  CBW
CONECT      CBP    3 CAI  NBN  CBX
CONECT      CBQ    3 OAE  CBU  NCI
CONECT      CBR    3 OAF  CBV  NCJ
CONECT      CBS    3 OAG  CBW  NCI
CONECT      CBT    3 OAH  CBX  NCJ
CONECT      CBU    3 CAI  CBQ  CBY
CONECT      CBV    3 CAJ  CBR  CBZ
CONECT      CBW    3 CBO  CBS  CBY
CONECT      CBX    3 CBP  CBT  CBZ
CONECT      CBY    3 CBU  CBW  CBZ
CONECT      CBZ    3 CBV  CBX  CBY
CONECT      NCA    3 CAA  CAU  CAV
CONECT      NCB    3 CAB  CAW  CAX
CONECT      NCC    3 CAC  CAY  CAZ
CONECT      NCD    3 CAD  CBA  CBB
CONECT      NCE    3 CAQ  CBC  CBD
CONECT      NCF    3 CAR  CBE  CBF
CONECT      NCG    3 CAS  CBG  CBH
CONECT      NCH    3 CAT  CBI  CBJ
CONECT      NCI    3 CBK  CBQ  CBS
CONECT      NCJ    3 CBL  CBR  CBT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAI
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H16    1 CAK
CONECT      H17    1 CAL
CONECT      H18    1 CAL
CONECT      H19    1 CAM
CONECT      H20    1 CAM
CONECT      H21    1 CAN
CONECT      H22    1 CAN
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CAP
CONECT      H26    1 CAP
CONECT      H27    1 CAQ
CONECT      H28    1 CAQ
CONECT      H29    1 CAR
CONECT      H30    1 CAR
CONECT      H31    1 CAS
CONECT      H32    1 CAS
CONECT      H33    1 CAT
CONECT      H34    1 CAT
CONECT      H35    1 CAU
CONECT      H36    1 CAU
CONECT      H37    1 CAV
CONECT      H38    1 CAV
CONECT      H39    1 CAW
CONECT      H40    1 CAW
CONECT      H41    1 CAX
CONECT      H42    1 CAX
CONECT      H43    1 CAY
CONECT      H44    1 CAY
CONECT      H45    1 CAZ
CONECT      H46    1 CAZ
CONECT      H47    1 CBA
CONECT      H48    1 CBA
CONECT      H49    1 CBB
CONECT      H50    1 CBB
CONECT      H51    1 CBC
CONECT      H52    1 CBC
CONECT      H53    1 CBD
CONECT      H54    1 CBD
CONECT      H55    1 CBE
CONECT      H56    1 CBE
CONECT      H57    1 CBF
CONECT      H58    1 CBF
CONECT      H59    1 CBG
CONECT      H60    1 CBG
CONECT      H61    1 CBH
CONECT      H62    1 CBH
CONECT      H63    1 CBI
CONECT      H64    1 CBI
CONECT      H65    1 CBJ
CONECT      H66    1 CBJ
CONECT      H67    1 CBK
CONECT      H68    1 CBK
CONECT      H69    1 CBL
CONECT      H70    1 CBL
CONECT      H71    1 NBM
CONECT      H72    1 NBN
END   
HET    R8G            134
HETNAM     R8G 2,7-bis[3-(4-methylpiperazin-1-yl)propyl]-4,9-bis{[3-(4
HETNAM   2 R8G -methylpiperazin-1-yl)propyl]amino}benzo[lmn][3,8]phena
HETNAM   3 R8G nthroline-1,3,6,8(2H,7H)-tetrone
FORMUL      R8G    C46 H72 N12 O4

RESIDUE   R94     75
CONECT      O62    1 C61
CONECT      C61    3 O62  C71  C54
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  C73  O92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  N91  C76
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  C96 H951 H952
CONECT      C96    4 N91  C95 H961 H962
CONECT      C76    3 C71  C75  H76
CONECT      O92    2 C72  H92
CONECT      C54    3 C61  C55  C53
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C55  C51  H56
CONECT      C53    3 C54  C52  H53
CONECT      C52    3 C53  C51  H52
CONECT      C51    3 C56  C52  C42
CONECT      C42    3 C51  O43  N41
CONECT      O43    1 C42
CONECT      N41    3 C42  C37  H41
CONECT      C37    4 N41  C36  C31  H37
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  N33 H341 H342
CONECT      N33    3 C34  C32  H33
CONECT      C32    4 N33  C31 H321 H322
CONECT      C31    4 C37  C32  N23  H31
CONECT      N23    3 C31  C21  H23
CONECT      C21    3 N23  O22  C14
CONECT      O22    1 C21
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT      H76    1 C76
CONECT      H92    1 O92
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H53    1 C53
CONECT      H52    1 C52
CONECT      H41    1 N41
CONECT      H37    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H33    1 N33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H23    1 N23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    R94             75
HETNAM     R94 N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMI
HETNAM   2 R94 NO}AZEPAN-3-YL)ISONICOTINAMIDE
FORMUL      R94    C31 H35 N5 O4

RESIDUE   R96     81
CONECT      O22    1 C21
CONECT      C21    3 O22  C14  N23
CONECT      C14    3 C21  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N23    3 C21  C31  H23
CONECT      C31    4 N23  C32  C37  H31
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32  C34  H33
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C31  C36  N41  H37
CONECT      N41    3 C37  C42  H41
CONECT      C42    3 N41  O43  C51
CONECT      O43    1 C42
CONECT      C51    3 C42  C52  C56
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C56    3 C51  C55  H56
CONECT      C55    3 C56  C54  H55
CONECT      C54    3 C53  C55  C61
CONECT      C61    3 C54  O62  C71
CONECT      O62    1 C61
CONECT      C71    3 C61  C72  C76
CONECT      C72    3 C71  O92  C73
CONECT      O92    2 C72  H92
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C76    3 C71  C75  H76
CONECT      C75    3 C74  C76  N91
CONECT      N91    3 C75  C92  C96
CONECT      C92    4 N91  C93 H921 H922
CONECT      C93    4 C92  C94 H931 H932
CONECT      C94    4 C93  C95 H941 H942
CONECT      C95    4 C94  C97  C98  C96
CONECT      C97    4 C95 H971 H972 H973
CONECT      C98    4 C95 H981 H982 H983
CONECT      C96    4 N91  C95 H961 H962
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H23    1 N23
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 N33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT      H41    1 N41
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H56    1 C56
CONECT      H55    1 C55
CONECT      H92    1 O92
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H76    1 C76
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT     H931    1 C93
CONECT     H932    1 C93
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H971    1 C97
CONECT     H972    1 C97
CONECT     H973    1 C97
CONECT     H981    1 C98
CONECT     H982    1 C98
CONECT     H983    1 C98
CONECT     H961    1 C96
CONECT     H962    1 C96
END   
HET    R96             81
HETNAM     R96 N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZO
HETNAM   2 R96 YL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
FORMUL      R96    C33 H39 N5 O4

RESIDUE   R99     54
CONECT      C4     3 O9   C3   N5
CONECT      O9     1 C4
CONECT      C3     4 C4   O8   C2   H31
CONECT      O8     2 C3   HO8
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O6   O7
CONECT      O6     2 C1   HO6
CONECT      O7     1 C1
CONECT      N5     3 C4   C10  HN5
CONECT      C10    4 N5   C11  C12 H101
CONECT      C11    3 C10  O26  N20
CONECT      O26    1 C11
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C19    3 C14  C18 H191
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C16  C18 H171
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  C24  C22 H231
CONECT      C24    4 C23 H241 H242 H243
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C11  C21  H20
CONECT      H31    1 C3
CONECT      HO8    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO6    1 O6
CONECT      HN5    1 N5
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 N20
END   
HET    R99             54
HETSYN     R99 WRR-99
HETNAM     R99 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-HOMOPHENYLALANYL-AM
HETNAM   2 R99 INO-2-METHYLBUTANE
FORMUL      R99    C19 H28 N2 O5

RESIDUE   R9A    127
CONECT      CM2    4 NNG HM23 HM22 HM21
CONECT      NNG    3 CM2  CM1  CNE
CONECT      CM1    4 NNG HM13 HM12 HM11
CONECT      CNE    3 NNG  CNF  CND
CONECT      CNF    3 CNE  CNA  HNF
CONECT      CNA    3 CNF  CNB  OL5
CONECT      CNB    3 CNA  CNC  HNB
CONECT      CNC    3 CNB  CND  HNC
CONECT      CND    3 CNE  CNC  HND
CONECT      OL5    2 CNA  CL4
CONECT      CL4    4 OL5  CL3 HL91 HL92
CONECT      CL3    4 CL4  CL2 HL81 HL82
CONECT      CL2    4 CL3  CL1 HL71 HL72
CONECT      CL1    4 CL2  CL0 HL61 HL62
CONECT      CAK    3 CAJ  CAB  CA0
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAB    3 CAK  CAC  NAA
CONECT      CAC    3 CAB  CAH  NAD
CONECT      CAH    3 CAC  CAI  CAG
CONECT      CA0    3 CAK  CAM  CL8
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    3 CAC  CAE  RU
CONECT      NAA    3 CAB  CAN  RU
CONECT      CAN    3 NAA  CAM  HAN
CONECT      CAM    3 CA0  CAN  HAM
CONECT      NCL    3 RU   CCK  CCG
CONECT      CCK    4 NCL  CCJ  HCK HCK1
CONECT      CCJ    4 CCK  CCI  HCJ HCJ1
CONECT      CCI    3 CCJ  CCH  HCI
CONECT      CCG    4 NCL  CCH  CCF  HCG
CONECT      CCH    3 CCI  CCG  HCH
CONECT      CCF    4 CCG  CCE  NCA  HCF
CONECT      CCE    4 CCF  CCD  HCE HCE1
CONECT      CCD    4 CCE  CCC  HCD HCD1
CONECT      CCC    4 CCD  CCB  HCC HCC1
CONECT      CCB    4 CCC  NCA  HCB HCB1
CONECT      NCA    3 RU   CCF  CCB
CONECT      NBL    3 RU   CBK  CBG
CONECT      CBK    4 NBL  CBJ  HBK HBK1
CONECT      CL0    4 CL1  CL5 HL51 HL52
CONECT      CBJ    4 CBK  CBI  HBJ HBJ1
CONECT      CBI    4 CBJ  CBH  HBI HBI1
CONECT      CL6    4 CL7  CL5 HL31 HL32
CONECT      CL7    4 CL6  CL8 HL21 HL22
CONECT      CL5    4 CL0  CL6 HL41 HL42
CONECT      CBG    4 NBL  CBH  CBF  HBG
CONECT      CL8    4 CA0  CL7 HL11 HL12
CONECT      CBH    4 CBI  CBG  HBH HBH1
CONECT      CBF    4 CBG  CBE  NBA  HBF
CONECT      CBE    4 CBF  CBD  HBE HBE1
CONECT      CBD    4 CBE  CBC  HBD HBD1
CONECT      CBC    4 CBD  CBB  HBC HBC1
CONECT      CBB    4 CBC  NBA  HBB HBB1
CONECT      NBA    3 RU   CBF  CBB
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT     HM13    1 CM1
CONECT     HM12    1 CM1
CONECT     HM11    1 CM1
CONECT      HNF    1 CNF
CONECT      HNB    1 CNB
CONECT      HNC    1 CNC
CONECT      HND    1 CND
CONECT     HL91    1 CL4
CONECT     HL92    1 CL4
CONECT     HL81    1 CL3
CONECT     HL82    1 CL3
CONECT     HL71    1 CL2
CONECT     HL72    1 CL2
CONECT     HL61    1 CL1
CONECT     HL62    1 CL1
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HCK    1 CCK
CONECT     HCK1    1 CCK
CONECT      HCJ    1 CCJ
CONECT     HCJ1    1 CCJ
CONECT      HCI    1 CCI
CONECT      HCG    1 CCG
CONECT      HCH    1 CCH
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT     HCE1    1 CCE
CONECT      HCD    1 CCD
CONECT     HCD1    1 CCD
CONECT      HCC    1 CCC
CONECT     HCC1    1 CCC
CONECT      HCB    1 CCB
CONECT     HCB1    1 CCB
CONECT      HBK    1 CBK
CONECT     HBK1    1 CBK
CONECT     HL51    1 CL0
CONECT     HL52    1 CL0
CONECT      HBJ    1 CBJ
CONECT     HBJ1    1 CBJ
CONECT      HBI    1 CBI
CONECT     HBI1    1 CBI
CONECT     HL31    1 CL6
CONECT     HL32    1 CL6
CONECT     HL21    1 CL7
CONECT     HL22    1 CL7
CONECT     HL41    1 CL5
CONECT     HL42    1 CL5
CONECT      HBG    1 CBG
CONECT     HL11    1 CL8
CONECT     HL12    1 CL8
CONECT      HBH    1 CBH
CONECT     HBH1    1 CBH
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT     HBE1    1 CBE
CONECT      HBD    1 CBD
CONECT     HBD1    1 CBD
CONECT      HBC    1 CBC
CONECT     HBC1    1 CBC
CONECT      HBB    1 CBB
CONECT     HBB1    1 CBB
END   
HET    R9A            127
HETSYN     R9A BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3-
HETSYN   2 R9A {[9-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~,
HETSYN   3 R9A N~10~)NONYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM
HETNAM     R9A RUTHENIUM WIRE, 9 CARBON LINKER
FORMUL      R9A    C49 H69 N7 O1 Ru1

RESIDUE   R9P     50
CONECT      C13    4 C14  C12 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      N3     3 C14  C15  H3
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15  C12 H161 H162
CONECT      C12    4 C13  C16  C11  H12
CONECT      C11    4 C12  N2  H111 H112
CONECT      N2     3 C11  C10  H2
CONECT      C10    3 N2   C17  C9
CONECT      C17    3 C10  C18  H17
CONECT      C18    3 C17  CL1  C7
CONECT      CL1    1 C18
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C18  C8   C6
CONECT      C6     3 C7   N4   N1
CONECT      N4     2 C6   C19
CONECT      C19    3 N4   C20  C4
CONECT      C20    3 C19  C21  C3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  BR1  C1
CONECT      BR1    1 C22
CONECT      C1     3 C22  C2   HA
CONECT      C2     3 C1   C3   HB
CONECT      C3     3 C20  C2   O1
CONECT      O1     2 C3   C4
CONECT      C4     3 C19  O1   C5
CONECT      C5     3 C4   O2   N1
CONECT      O2     1 C5
CONECT      N1     3 C6   C5   H1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT      H3     1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 N2
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 C21
CONECT      HA     1 C1
CONECT      HB     1 C2
END   
HET    R9P             50
HETNAM     R9P 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phen
HETNAM   2 R9P yl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
FORMUL      R9P    C22 H20 Br1 Cl1 N4 O2

RESIDUE   RA2     51
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N11
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O49  O50
CONECT      N11    3 C2   C29  C32
CONECT      N12    3 C3   C13  H12
CONECT      C13    4 N12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C21    4 C13  C23 H211 H212
CONECT      C23    4 C21 H231 H232 H233
CONECT      C29    4 N11  C30  C38  C42
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 N11  C31  O37
CONECT      O37    1 C32
CONECT      C38    4 C29  O39 H381 H282
CONECT      O39    2 C38  H39
CONECT      C42    4 C29  O43 H421 H422
CONECT      O43    2 C42  H43
CONECT      O49    2 C10  H49
CONECT      O50    1 C10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H381    1 C38
CONECT     H282    1 C38
CONECT      H39    1 O39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 O43
CONECT      H49    1 O49
END   
HET    RA2             51
HETNAM     RA2 1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL]-5,5'-DI(HYDROXYME
HETNAM   2 RA2 THYL)PYRROLIDIN-2-ONE
FORMUL      RA2    C18 H26 N2 O5

RESIDUE   RA4     70
CONECT      C26    3 O25  C27  N24
CONECT      O25    1 C26
CONECT      C27    3 C26  C28  C35
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C34  N31
CONECT      C34    3 C30  C35  H34
CONECT      C35    3 C27  C34  H35
CONECT      N31    3 C30  O32  O33
CONECT      O32    1 N31
CONECT      O33    1 N31
CONECT      N24    3 C26  C23  H24
CONECT      C23    4 N24  C18  C22  H23
CONECT      C18    3 C23  O17  N16
CONECT      O17    1 C18
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C19  C20  H21
CONECT      C19    4 C21 H191 H192 H193
CONECT      C20    4 C21 H201 H202 H203
CONECT      N16    3 C18  C12  C15
CONECT      C12    4 N16  C11  C13  H12
CONECT      C11    3 C12  O10  N9
CONECT      O10    1 C11
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N16  C14 H151 H152
CONECT      N9     3 C11  C8   HN9
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   N4   H51  H52
CONECT      N4     3 C5   C2   HN4
CONECT      C2     3 N4   N1   N3
CONECT      N1     2 C2   HN1
CONECT      N3     3 C2  HN31 HN32
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H24    1 N24
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HN9    1 N9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    RA4             70
HETSYN     RA4 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAM
HETSYN   2 RA4 INO)BUTANE
HETNAM     RA4 N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A
HETNAM   2 RA4 MINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA4    C23 H35 N7 O5

RESIDUE   RA8     72
CONECT      C27    4 S26  C30 H271 H272
CONECT      S26    4 C27  O15  O29  N25
CONECT      C30    3 C27  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      O15    1 S26
CONECT      O29    1 S26
CONECT      N25    3 S26  C19  H25
CONECT      C19    4 N25  C18  C20  H19
CONECT      C18    3 C19  O24  N16
CONECT      O24    1 C18
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      N16    3 C18  C11  C17
CONECT      C11    4 N16  C5   C13  H11
CONECT      C5     3 C11  O12  N10
CONECT      O12    1 C5
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C17 H141 H142
CONECT      C17    4 N16  C14 H171 H172
CONECT      N10    3 C5   C9   H10
CONECT      C9     4 N10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   N4   H61  H62
CONECT      N4     3 C6   C2   HN4
CONECT      C2     3 N4   N1   N3
CONECT      N1     2 C2   HN1
CONECT      N3     3 C2  HN31 HN32
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H25    1 N25
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN4    1 N4
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    RA8             72
HETSYN     RA8 1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLY
HETSYN   2 RA8 LAMINO)BUTANE
HETNAM     RA8 N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]A
HETNAM   2 RA8 MINO}BUTYL)-L-PROLINAMIDE
FORMUL      RA8    C23 H38 N6 O4 S1

RESIDUE   RAA     23
CONECT      C1     4 C2   O5   O1   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      O1     2 C1   HO1
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HO1    1 O1
END   
HET    RAA             23
HETNAM     RAA ALPHA-RHAMNOSE
FORMUL      RAA    C6 H12 O5

RESIDUE   RAB     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    RAB             32
HETSYN     RAB 9-BETA-D-ARABINOFURANOSYL-ADENINE
HETNAM     RAB 2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN
HETNAM   2 RAB -3,4-DIOL
FORMUL      RAB    C10 H13 N5 O4

RESIDUE   RAC     43
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   N2
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C3   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      C8     4 N1  HC81 HC82 HC83
CONECT      C9     4 N1  HC91 HC92 HC93
CONECT      O1     1 C7
CONECT      N2     3 C4   C10  HN2
CONECT      C10    3 N2   O2   O3
CONECT      O2     1 C10
CONECT      O3     2 C10  C11
CONECT      C11    4 O3   C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14 H13C
CONECT      C14    3 C13  C15 H14C
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H16C
CONECT      C17    3 C12  C16 H17C
CONECT      C18    3 C15  O4   O5
CONECT      O4     2 C18  HO4
CONECT      O5     1 C18
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT      HN2    1 N2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT     H16C    1 C16
CONECT     H17C    1 C17
CONECT      HO4    1 O4
END   
HET    RAC             43
HETNAM     RAC 4-(2-DIMETHYLCARBAMOYL-PHENYLCARBAMOYLOXYMETHYL)-BENZOI
HETNAM   2 RAC C ACID
FORMUL      RAC    C18 H18 N2 O5

RESIDUE   RAD    147
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C33
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C7
CONECT      C8     3 C9   O4   C7
CONECT      O3     1 C7
CONECT      C9     4 C8   C10  O5   O6
CONECT      O4     1 C8
CONECT      C10    4 C9   C11  C42  H10
CONECT      O5     2 C9   C13
CONECT      O6     2 C9   HO6
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 O5   C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O7   H15
CONECT      C16    3 C15  C17  C43
CONECT      O7     2 C15  C49
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    4 C21  C23  C44  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25  C45  H24
CONECT      C25    3 C24  C26  O8
CONECT      C26    4 C25  C27  O9   H26
CONECT      O8     1 C25
CONECT      C27    4 C26  C28  O10  H27
CONECT      O9     2 C26  C50
CONECT      C28    3 C27  C29  C46
CONECT      O10    2 C27  HOA
CONECT      C29    3 C28  C30  H29
CONECT      C30    4 C29  C31  C47  H30
CONECT      C31    3 C30  C32  O11
CONECT      C32    4 C31  C33 H321 H322
CONECT      O11    1 C31
CONECT      C33    4 O1   C32  C34  H33
CONECT      C34    4 C33  C35  C48  H34
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37  C41  H36
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37  C39  O12  H38
CONECT      C39    4 C38  C40  O13  H39
CONECT      O12    2 C38  C51
CONECT      C40    4 C39  C41 H401 H402
CONECT      O13    2 C39  HOD
CONECT      C41    4 C36  C40 H411 H412
CONECT      C42    4 C10 H421 H422 H423
CONECT      C43    4 C16 H431 H432 H433
CONECT      C44    4 C22 H441 H442 H443
CONECT      C45    4 C24 H451 H452 H453
CONECT      C46    4 C28 H461 H462 H463
CONECT      C47    4 C30 H471 H472 H473
CONECT      C48    4 C34 H481 H482 H483
CONECT      C49    4 O7   C52 H491 H492
CONECT      C50    4 O9  H501 H502 H503
CONECT      C51    4 O12 H511 H512 H513
CONECT      C52    4 C49 H521 H522 H523
CONECT      C7     3 N7   C8   O3
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 C10
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HOA    1 O10
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      HOD    1 O13
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    RAD            147
HETNAM     RAD C49-METHYL RAPAMYCIN
FORMUL      RAD    C52 H81 N1 O13

RESIDUE   RAE     22
CONECT      C1     4 C2   O5   OXT  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      OXT    2 C1   HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HXT    1 OXT
END   
HET    RAE             22
HETNAM     RAE 2-DEOXY-ALPHA-RHAMNOSE
FORMUL      RAE    C6 H12 O4

RESIDUE   RAF     66
CONECT      O6'    2 C6' HO6'
CONECT      C6'    4 O6'  C5'  H6' H6'A
CONECT      C5'    4 C6'  C4'  O2'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C5'  C2'
CONECT      C2'    4 C3'  O2'  C1'  O1
CONECT      C1'    4 C2'  O1'  H1' H1'A
CONECT      O1'    2 C1' HO1'
CONECT      O1     2 C2'  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   C1X
CONECT      C1X    4 O6   O5X  C2X  H1X
CONECT      O5X    2 C1X  C5X
CONECT      C5X    4 O5X  C6X  C4X  H5X
CONECT      C6X    4 C5X  O6X  H6X H6XA
CONECT      O6X    2 C6X HO6X
CONECT      C4X    4 C5X  O4X  C3X  H4X
CONECT      O4X    2 C4X HO4X
CONECT      C3X    4 C4X  O3X  C2X  H3X
CONECT      O3X    2 C3X HO3X
CONECT      C2X    4 C1X  C3X  O2X  H2X
CONECT      O2X    2 C2X HO2X
CONECT     HO6'    1 O6'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HO1'    1 O1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1X    1 C1X
CONECT      H5X    1 C5X
CONECT      H6X    1 C6X
CONECT     H6XA    1 C6X
CONECT     HO6X    1 O6X
CONECT      H4X    1 C4X
CONECT     HO4X    1 O4X
CONECT      H3X    1 C3X
CONECT     HO3X    1 O3X
CONECT      H2X    1 C2X
CONECT     HO2X    1 O2X
END   
HET    RAF             66
HETNAM     RAF raffinose
FORMUL      RAF    C18 H32 O16

RESIDUE   RAI     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   N12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C5   O11  O32
CONECT      O11    2 C10  H11
CONECT      N12    3 C3   C13  H12
CONECT      C13    3 N12  N14  N33
CONECT      N14    3 C13 H141 H142
CONECT      N15    3 C2   C16  C19
CONECT      C16    4 N15  C17  C24  C28
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 N15  C18  O34
CONECT      C24    4 C16  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      C28    4 C16  O29 H281 H282
CONECT      O29    2 C28  H29
CONECT      O32    1 C10
CONECT      N33    2 C13  H33
CONECT      O34    1 C19
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H11    1 O11
CONECT      H12    1 N12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 O29
CONECT      H33    1 N33
END   
HET    RAI             41
HETNAM     RAI 1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5'-DI(HYDROXYMETHYL)P
HETNAM   2 RAI YRROLIDIN-2-ONE
FORMUL      RAI    C14 H18 N4 O5

RESIDUE   RAJ     68
CONECT      C28    4 N6  H281 H282 H283
CONECT      N6     3 C28  C29  C27
CONECT      C29    4 N6  H291 H292 H293
CONECT      C27    4 N6   C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C20 H251 H252
CONECT      C20    3 C25  C19  C21
CONECT      C19    3 C20  C18  H19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  C23
CONECT      C24    4 C22  F2   F3   F1
CONECT      F2     1 C24
CONECT      F3     1 C24
CONECT      F1     1 C24
CONECT      C23    3 C22  C18  H23
CONECT      C18    3 C19  C23  N5
CONECT      N5     3 C18  C17  HN5
CONECT      C17    3 N5   O1   C12
CONECT      O1     1 C17
CONECT      C12    3 C17  C11  C13
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C10
CONECT      C16    4 C15 H161 H162 H163
CONECT      C10    3 C11  C15  N4
CONECT      N4     3 C10  C9   HN4
CONECT      C9     3 N4   N3   C5
CONECT      N3     2 C9   C8
CONECT      C8     3 N3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C9   C6   C3
CONECT      C3     3 C5   C2   N1
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N2   H1
CONECT      N2     2 C1   C4
CONECT      C4     3 N2   N1   H4
CONECT      N1     2 C3   C4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H4     1 C4
END   
HET    RAJ             68
HETNAM     RAJ N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENY
HETNAM   2 RAJ L}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZ
HETNAM   3 RAJ AMIDE
FORMUL      RAJ    C29 H29 F3 N6 O1

RESIDUE   RAL     61
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C14
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   C15
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O11  C12
CONECT      O11    2 C11  HO1
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C1   C5   C15
CONECT      C15    3 C7   C14  C16
CONECT      C16    3 C15  O16  C17
CONECT      O16    1 C16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  O23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24  N26 H251 H252
CONECT      N26    3 C25  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 N26  C30 H311 H312
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    RAL             61
HETNAM     RAL RALOXIFENE
FORMUL      RAL    C28 H27 N1 O4 S1

RESIDUE   RAM     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RAM             23
HETNAM     RAM ALPHA-L-RHAMNOSE
FORMUL      RAM    C6 H12 O5

RESIDUE   RAN     37
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     4 N2   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    RAN             37
HETNAM     RAN PHOSPHORIC ACID MONO-[3,4,6-TRIHYDROXY-5-(1-HYDROXY-ETH
HETNAM   2 RAN YLAMINO)-TETRAHYDRO-PYRAN-2-YLMETHYL] ESTER
FORMUL      RAN    C8 H18 N1 O9 P1

RESIDUE   RAO     26
CONECT      C1     4 O1   C2   O5   HC1
CONECT      O1     2 C1   C7
CONECT      C7     4 O1  HC71 HC72 HC73
CONECT      O2     2 C2   HO2
CONECT      C2     4 C1   O2   C3   HC2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      HC1    1 C1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HO2    1 O2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
END   
HET    RAO             26
HETNAM     RAO 1-O-METHYL-ALPHA-RHAMNOSE
FORMUL      RAO    C7 H14 O5

RESIDUE   RAP    144
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C34
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   O5   O6   C11
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      C11    4 C10  C12  C43  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O5   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O7   C17  H16
CONECT      O7     2 C16  C50
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C45  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C46  H25
CONECT      C26    3 C25  O8   C27
CONECT      O8     1 C26
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C51
CONECT      C28    4 C27  O10  C29  H28
CONECT      O10    2 C28  HO1
CONECT      C29    3 C28  C30  C47
CONECT      C30    3 C29  C31  H30
CONECT      C31    4 C30  C32  C48  H31
CONECT      C32    3 C31  O11  C33
CONECT      O11    1 C32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 O1   C33  C35  H34
CONECT      C35    4 C34  C36  C49  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38  C42  H37
CONECT      C38    4 C37  C39 H381 H382
CONECT      C39    4 C38  O12  C40  H39
CONECT      O12    2 C39  C52
CONECT      C40    4 C39  O13  C41  H40
CONECT      O13    2 C40  HO3
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C37  C41 H421 H422
CONECT      C43    4 C11 H431 H432 H433
CONECT      C44    4 C17 H441 H442 H443
CONECT      C45    4 C23 H451 H452 H453
CONECT      C46    4 C25 H461 H462 H463
CONECT      C47    4 C29 H471 H472 H473
CONECT      C48    4 C31 H481 H482 H483
CONECT      C49    4 C35 H491 H492 H493
CONECT      C50    4 O7  H501 H502 H503
CONECT      C51    4 O9  H511 H512 H513
CONECT      C52    4 O12 H521 H522 H523
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO1    1 O10
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      HO3    1 O13
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    RAP            144
HETNAM     RAP RAPAMYCIN IMMUNOSUPPRESSANT DRUG
FORMUL      RAP    C51 H79 N1 O13

RESIDUE   RAR     66
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N36
CONECT      C03    3 C02  C04  C32
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    3 C04  C06  C31
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  C10
CONECT      O08    2 C07  C09
CONECT      C09    4 O08  H09 H09A H09B
CONECT      C10    3 C07  O11  C13
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C10  C14  C31
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  O30
CONECT      N17    3 C16  N18  C20
CONECT      N18    2 N17  C19
CONECT      C19    3 N18  C25  H19
CONECT      C20    4 N17  C21  C24  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C20  C25  C29
CONECT      C25    3 C19  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C16
CONECT      C31    3 C05  C13  H31
CONECT      C32    3 C03  N33  H32
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  N35  N36
CONECT      N35    3 C34 HN35 HN3A
CONECT      N36    2 C02  C34
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
END   
HET    RAR             66
HETSYN     RAR (S)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimeth
HETSYN   2 RAR oxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-o
HETSYN   3 RAR ne
HETNAM     RAR 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalaz
HETNAM   2 RAR in-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamin
HETNAM   3 RAR e
FORMUL      RAR    C27 H30 N6 O3

RESIDUE   RAS     28
CONECT      N10    3 C11  C9   H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  H24
CONECT      C13    3 C12  H13  H23
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H24    1 C12
CONECT      H23    1 C13
END   
HET    RAS             28
HETSYN     RAS RASAGILINE, BOUND FORM
HETNAM     RAS (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
FORMUL      RAS    C12 H15 N1

RESIDUE   RAT     20
CONECT      O1A    2 C1  HO1A
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5A  O5B
CONECT      O5A    1 C5
CONECT      O5B    2 C5  HO5B
CONECT     HO1A    1 O1A
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT     HO5B    1 O5B
END   
HET    RAT             20
HETSYN     RAT D-arabinarate
HETNAM     RAT D-arabinaric acid
FORMUL      RAT    C5 H8 O7

RESIDUE   RAV     34
CONECT      C1     4 C2   C6   C12  C13
CONECT      C2     3 C1   N3   O8
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   O9
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 C1   N5   O7
CONECT      O7     1 C6
CONECT      O8     1 C2
CONECT      O9     1 C4
CONECT      C12    4 C1   C18  H12 H12A
CONECT      C13    4 C1   C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C12  H18 H18A H18B
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    RAV             34
HETSYN     RAV Pentobarbital
HETNAM     RAV 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-
HETNAM   2 RAV trione
FORMUL      RAV    C11 H18 N2 O3

RESIDUE   RAW     95
CONECT      C1     4 C2   C6   C31  C32
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C33
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C34
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C35
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C36
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C37
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  C38
CONECT      C27    3 C26  O27  C28
CONECT      O27    1 C27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C25  C29  C39  C40
CONECT      C31    4 C1   H31 H31A H31B
CONECT      C32    4 C1   H32 H32A H32B
CONECT      C33    4 C5   H33 H33A H33B
CONECT      C34    4 C9   H34 H34A H34B
CONECT      C35    4 C13  H35 H35A H35B
CONECT      C36    4 C18  H36 H36A H36B
CONECT      C37    4 C22  H37 H37A H37B
CONECT      C38    4 C26  H38 H38A H38B
CONECT      C39    4 C30  H39 H39A H39B
CONECT      C40    4 C30  H40 H40A H40B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
END   
HET    RAW             95
HETNAM     RAW beta,beta-caroten-4-one
FORMUL      RAW    C40 H54 O1

RESIDUE   RAZ     41
CONECT      C01    4 C02  C03  N08  H01
CONECT      C02    4 C01  C05 H021 H022
CONECT      C03    4 C01  C07 H031 H032
CONECT      C05    3 C02  C31  H05
CONECT      C07    4 C03  C31 H071 H072
CONECT      N08    4 C01  C11  C19  H08
CONECT      C09    3 C10  C14  H09
CONECT      C10    4 C09  C11 H101 H102
CONECT      C11    4 N08  C10 H111 H112
CONECT      C14    3 C09  C17  C18
CONECT      C17    4 C14 H171 H172 H173
CONECT      C18    4 C14 H181 H182 H183
CONECT      C19    4 N08 H191 H192 H193
CONECT      C31    3 C05  C07  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 N08
CONECT      H09    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    RAZ             41
HETSYN     RAZ (4R)-7-AZABISABOLENE; R-AZABISABOLENE
HETNAM     RAZ (1R)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA
HETNAM   2 RAZ MINIUM
FORMUL      RAZ    C14 H26 N1 1+

RESIDUE    RB      1
END   
HET    RB               1
HETNAM     RB  RUBIDIUM ION
FORMUL      RB     Rb1 1+

RESIDUE   RB0     22
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
END   
HET    RB0             22
HETNAM     RB0 D-ribitol
FORMUL      RB0    C5 H12 O5

RESIDUE   RB1     41
CONECT      C20    4 C19 H201 H202 H203
CONECT      C19    4 C20  C21  C22  N7
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      N7     3 C19  N8   C3
CONECT      N8     2 N7   C9
CONECT      C3     3 N7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N6   H1
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C3   C5   C9
CONECT      C9     3 N8   C4   C11
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  O18
CONECT      O18    2 C14  H18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H1     1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H18    1 O18
END   
HET    RB1             41
HETNAM     RB1 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-
HETNAM   2 RB1 YL)METHYL]PHENOL
FORMUL      RB1    C16 H19 N5 O1

RESIDUE   RB2     37
CONECT      O17    2 C15  H17
CONECT      C15    4 O17  O16  C13  H15
CONECT      O16    2 C15  H16
CONECT      C13    4 C15  O14  N12  H13
CONECT      O14    2 C13  H14
CONECT      N12    3 C13  C6   H12
CONECT      C6     4 N12  C5   C1   H6
CONECT      C5     4 C6   C8   C4   H5
CONECT      C8     4 C5   O10  O9   H8
CONECT      O10    2 C8   H10
CONECT      O9     2 C8   C11
CONECT      C11    4 O9  H111 H112 H113
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   CL   C2   H3
CONECT      CL     1 C3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C2   H11 H12A
CONECT      H17    1 O17
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT      H13    1 C13
CONECT      H14    1 O14
CONECT      H12    1 N12
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT     H12A    1 C1
END   
HET    RB2             37
HETNAM     RB2 2-({4-CHLORO-2-[HYDROXY(METHOXY)METHYL]CYCLOHEXYL}AMINO
HETNAM   2 RB2 )ETHANE-1,1,2-TRIOL
FORMUL      RB2    C10 H20 Cl1 N1 O5

RESIDUE   RB3     42
CONECT      O1M    2 C1A  C1
CONECT      C1A    3 O1M  O1A  C2A
CONECT      O1A    1 C1A
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A H4A1 H4A2 H4A3
CONECT      O3A    2 C3A  C1B
CONECT      C1B    3 O3A  O1B  C2B
CONECT      O1B    1 C1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B H4B1 H4B2 H4B3
CONECT      O3B    2 C3B  C1C
CONECT      C1C    3 O3B  O1C  C2C
CONECT      O1C    1 C1C
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C  O3C  H1
CONECT      C4C    4 C3C H4C1 H4C2 H4C3
CONECT      O3C    2 C3C  H3C
CONECT      C1     4 O1M  H11  H12  H13
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H3A    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H3B    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT      H1     1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H4C3    1 C4C
CONECT      H3C    1 O3C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    RB3             42
HETSYN     RB3 METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUT
HETSYN   2 RB3 ANOYL]OXY}BUTANOATE
HETNAM     RB3 (1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-MET
HETNAM   2 RB3 HYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE
FORMUL      RB3    C13 H22 O7

RESIDUE   RB4     57
CONECT      C1     3 C2   C5   C8
CONECT      N1     3 C8   C9   HN1
CONECT      O1     1 C2
CONECT      S1     2 C7   C8
CONECT      C2     3 C1   O1   O2
CONECT      N2     3 C10  C11  HN2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H3   H3A
CONECT      N3     3 C20  C21  HN3
CONECT      O3     1 C9
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C1   C6   C7
CONECT      C6     3 C5   C14  C18
CONECT      C7     3 S1   C5   H7
CONECT      C8     3 C1   N1   S1
CONECT      C9     3 N1   O3   C10
CONECT      C10    4 N2   C9   H10 H10A
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C19  C21
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C6   C17  H18
CONECT      C19    3 C13  C20  C22
CONECT      C20    3 N3   C19  C25
CONECT      C21    3 N3   C13  H21
CONECT      C22    3 C19  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HN3    1 N3
END   
HET    RB4             57
HETNAM     RB4 ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phe
HETNAM   2 RB4 nylthiophene-3-carboxylate
FORMUL      RB4    C25 H25 N3 O3 S1

RESIDUE   RB5     20
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   H5
CONECT      O5     1 C5
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
END   
HET    RB5             20
HETNAM     RB5 D-ribose
FORMUL      RB5    C5 H10 O5

RESIDUE   RB6     60
CONECT      OAX    1 CAW
CONECT      CAW    3 OAX  CAY  N
CONECT      CAY    3 CAW  CBB  NAZ
CONECT      CBB    3 CAY  NBF  NBC
CONECT      NBF    2 CBB  SBE
CONECT      SBE    2 NBF  CBD
CONECT      CBD    3 SBE  NBG  NBC
CONECT      NBG    3 CBD  H1   H2
CONECT      NBC    2 CBB  CBD
CONECT      NAZ    2 CAY  OBA
CONECT      OBA    2 NAZ  H3
CONECT      N      3 CAW  CA   H4
CONECT      CA     4 N    C    CB   H5
CONECT      C      3 CA   O    H6
CONECT      O      1 C
CONECT      CB     4 CA   SAS  NAC  H7
CONECT      SAS    2 CB   CAR
CONECT      CAR    4 SAS  CAE  H8   H9
CONECT      NAC    3 CB   CAD  H10
CONECT      CAD    3 NAC  CBH  CAE
CONECT      CBH    3 CAD  OBI  OBJ
CONECT      OBI    2 CBH  H11
CONECT      OBJ    1 CBH
CONECT      CAE    3 CAR  CAD  CAF
CONECT      CAF    4 CAE  CAG  H12  H13
CONECT      CAG    3 CAF  CAH  CAQ
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      CAQ    3 CAG  CAP  H14
CONECT      CAP    4 CAQ  NAJ  H15  H16
CONECT      NAJ    3 CAH  CAP  CAK
CONECT      CAK    4 NAJ  CAL  CAO  H17
CONECT      CAL    4 CAK  CAM  H18  H19
CONECT      CAM    4 CAL  NAN  H20  H21
CONECT      NAN    3 CAM  CAO  H22
CONECT      CAO    4 CAK  NAN  H24  H25
CONECT      H1     1 NBG
CONECT      H2     1 NBG
CONECT      H3     1 OBA
CONECT      H4     1 N
CONECT      H5     1 CA
CONECT      H6     1 C
CONECT      H7     1 CB
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 NAC
CONECT      H11    1 OBI
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAQ
CONECT      H15    1 CAP
CONECT      H16    1 CAP
CONECT      H17    1 CAK
CONECT      H18    1 CAL
CONECT      H19    1 CAL
CONECT      H20    1 CAM
CONECT      H21    1 CAM
CONECT      H22    1 NAN
CONECT      H24    1 CAO
CONECT      H25    1 CAO
END   
HET    RB6             60
HETSYN     RB6 BAL 9141, bound form; ceftobiprole, bound form
HETNAM     RB6 (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)
HETNAM   2 RB6 -2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-
HETNAM   3 RB6 [(3R)-pyrrolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methy
HETNAM   4 RB6 l)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      RB6    C20 H24 N8 O6 S2

RESIDUE   RB9     65
CONECT      C1     3 C2   C5   C8
CONECT      N1     3 C2   C3   HN1
CONECT      O1     1 C2
CONECT      S1     2 C7   C8
CONECT      C2     3 C1   N1   O1
CONECT      N2     3 C8   C9   HN2
CONECT      O2     1 C9
CONECT      C3     4 N1   C4   H3   H3A
CONECT      N3     3 C10  C11  HN3
CONECT      C4     3 C3   C19  C23
CONECT      N4     3 C24  C25  HN4
CONECT      C5     3 C1   C6   C7
CONECT      C6     3 C5   C14  C18
CONECT      C7     3 S1   C5   H7
CONECT      C8     3 C1   S1   N2
CONECT      C9     3 N2   O2   C10
CONECT      C10    4 N3   C9   H10 H10A
CONECT      C11    4 N3   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    3 C12  C24  C26
CONECT      C14    3 C6   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C6   C17  H18
CONECT      C19    3 C4   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C4   C22  H23
CONECT      C24    3 N4   C13  H24
CONECT      C25    3 N4   C26  C30
CONECT      C26    3 C13  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    RB9             65
HETNAM     RB9 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-
HETNAM   2 RB9 phenylthiophene-3-carboxamide
FORMUL      RB9    C30 H28 N4 O2 S1

RESIDUE   RBC     70
CONECT      N0     3 C11  C1D  HN0
CONECT      C11    4 N0   C1  H111 H112
CONECT      C1     4 C11  O0   C2   H1
CONECT      O0     2 C1   C12
CONECT      C12    4 O0   C13 H121 H122
CONECT      C13    3 C12  C14  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C23  H17
CONECT      C23    3 C17  C25  H23
CONECT      C25    3 C23  C24  H25
CONECT      C24    3 C25  C18  H24
CONECT      C18    3 C16  C24  C19
CONECT      C19    3 C13  C18  H19
CONECT      C2     4 C1   C3   C1C  H2
CONECT      C3     3 C2   C1B  C4
CONECT      C1B    3 C3   C1A  H1B
CONECT      C1A    3 C1B  C6   H1A
CONECT      C6     3 C1A  C5   C7
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   H4
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   OI   CA
CONECT      OI     1 C9
CONECT      CA     3 C9   CB   CD
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CH   HC
CONECT      CH     3 CC   CE   HH
CONECT      CE     3 CH   CD   HE
CONECT      CD     3 CA   CE   CL
CONECT      CL     1 CD
CONECT      C1C    4 C2   C21  C1D  H1C
CONECT      C21    4 C1C  O31 H211 H212
CONECT      O31    2 C21  C41
CONECT      C41    4 O31 H411 H412 H413
CONECT      C1D    4 N0   C1C H1D1 H1D2
CONECT      HN0    1 N0
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H1B    1 C1B
CONECT      H1A    1 C1A
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HB     1 CB
CONECT      HC     1 CC
CONECT      HH     1 CH
CONECT      HE     1 CE
CONECT      H1C    1 C1C
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H1D1    1 C1D
CONECT     H1D2    1 C1D
END   
HET    RBC             70
HETNAM     RBC 4-[(4R,5R)-3-(METHOXYMETHYL)-5-(2-NAPHTHYLMETHOXY)PIPER
HETNAM   2 RBC IDIN-4-YL]BENZYL 2-CHLOROBENZOATE
FORMUL      RBC    C32 H32 Cl1 N1 O4

RESIDUE   RBE     37
CONECT      C1     4 C2   C7   N1   H1
CONECT      C2     4 C1   C3   C15  H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N1   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      C8     3 C9   O1   O2
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C2   O3   O4
CONECT      N1     4 C1   C5  HN11 HN12
CONECT      O1     2 C3   C8
CONECT      O2     1 C8
CONECT      O3     1 C15
CONECT      O4     1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN11    1 N1
CONECT     HN12    1 N1
END   
HET    RBE             37
HETSYN     RBE NOR-BENZOYLECGONINE
HETNAM     RBE 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC 
HETNAM   2 RBE ACID
FORMUL      RBE    C15 H17 N1 O4

RESIDUE   RBF     47
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   HC6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  HC71 HC72 HC73
CONECT      C8     3 C7   C8M  C9
CONECT      C8M    4 C8  HC81 HC82 HC83
CONECT      C9     3 C8   C9A  HC9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C9A  C10  C1'
CONECT      C10    3 N1   C4A  N10
CONECT      C1'    4 N10  C2' HC11 HC12
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5' HC4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' HC51 HC52
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      HC6    1 C6
CONECT     HC71    1 C7M
CONECT     HC72    1 C7M
CONECT     HC73    1 C7M
CONECT     HC81    1 C8M
CONECT     HC82    1 C8M
CONECT     HC83    1 C8M
CONECT      HC9    1 C9
CONECT     HC11    1 C1'
CONECT     HC12    1 C1'
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RBF             47
HETSYN     RBF RIBOFLAVINE; VITAMIN B2
HETNAM     RBF RIBOFLAVIN
FORMUL      RBF    C17 H20 N4 O6

RESIDUE   RBL     20
CONECT      C2     4 C3   O1   H2   H2A
CONECT      C3     3 C2   C5   O4
CONECT      C5     4 C3   O13  C6   H5
CONECT      O13    2 C5  HO13
CONECT      C6     4 C5   O14  C7   H6
CONECT      O14    2 C6  HO14
CONECT      C7     4 C6   O8   H7   H7A
CONECT      O8     2 C7   HO8
CONECT      O4     1 C3
CONECT      O1     2 C2   HO1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT     HO13    1 O13
CONECT      H6     1 C6
CONECT     HO14    1 O14
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      HO1    1 O1
END   
HET    RBL             20
HETNAM     RBL D-ribulose
FORMUL      RBL    C5 H10 O5

RESIDUE   RBP     47
CONECT      N13    3 C12  C14  H13
CONECT      C12    4 N13  C11 H121 H122
CONECT      C11    4 C12  C3  H111 H112
CONECT      C3     4 C11  C4   C2   H3
CONECT      C4     3 C3   C10  C5
CONECT      C10    3 C4   C9   H10
CONECT      C9     3 C10  C7   H9
CONECT      C7     3 C9   BR   C6
CONECT      BR     1 C7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C2     4 C3   O1   C14  H2
CONECT      O1     2 C2   C15
CONECT      C15    4 O1   C16 H151 H152
CONECT      C16    3 C15  C17  C25
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C24  H22
CONECT      C24    3 C22  C23  H24
CONECT      C23    3 C19  C24  C25
CONECT      C25    3 C16  C23  H25
CONECT      C14    4 N13  C2  H141 H142
CONECT      H13    1 N13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    RBP             47
HETSYN     RBP TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPER
HETSYN   2 RBP IDINE
HETNAM     RBP (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDI
HETNAM   2 RBP NE
FORMUL      RBP    C22 H22 Br1 N1 O1

RESIDUE   RBS     36
CONECT      O61    1 C10
CONECT      C10    3 O61  C11  N11
CONECT      C11    3 C10  C51 H111
CONECT      C51    3 C11 H511 H512
CONECT      N11    3 C10  C9  HN11
CONECT      C9     3 N11  C8   C13
CONECT      C8     3 C9   C7   H8
CONECT      C13    3 C9   C17  H13
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C7   N2
CONECT      C7     3 C8   C18  C6
CONECT      C6     3 C7   N3   N1
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C18  C19
CONECT      N1     3 C6   C5   HN1
CONECT      C5     3 N1   C4   C20
CONECT      C4     3 C5   C3   H4
CONECT      C20    3 C5   C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C3   H22
CONECT      C3     3 C4   C22  H3
CONECT     H111    1 C11
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     HN11    1 N11
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H3     1 C3
END   
HET    RBS             36
HETNAM     RBS N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
FORMUL      RBS    C17 H14 N4 O1

RESIDUE   RBT    123
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   N2
CONECT      C4     3 C3   C10  N3
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    4 C20  C22  O10  H21
CONECT      C22    4 C21  C23  C32  H22
CONECT      C23    4 C22  C24  O9   H23
CONECT      C24    4 C23  C25  C33  H24
CONECT      C25    4 C24  C26  O7   H25
CONECT      C26    4 C25  C27  C34  H26
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O5   H29
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 C39  C40  N2   N3
CONECT      C39    4 C38  C41 H391 H392
CONECT      C40    4 C38  C42 H401 H402
CONECT      C41    4 C39  N4  H411 H412
CONECT      C42    4 C40  N4  H421 H422
CONECT      C43    4 C44  N4  H431 H432
CONECT      C44    4 C43  C45  C46  H44
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44 H461 H462 H463
CONECT      N1     3 C2   C15  HN1
CONECT      N2     3 C3   C38  HN2
CONECT      N3     2 C4   C38
CONECT      N4     3 C41  C42  C43
CONECT      O1     1 C1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21  H10
CONECT      O11    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT      H10    1 O10
END   
HET    RBT            123
HETSYN     RBT (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6-16,1
HETSYN   2 RBT 8,20- TETRAHYDROXY-1'-ISOBUTYL-14-METHOXY-7,9,15,17,19,
HETSYN   3 RBT 21,25- HEPTAMETHYLSPIRO(9,4-(EPOXYPENTADECA(1,11,13)TRI
HETSYN   4 RBT ENIMINO)-2H- FURO(2',3':7,8)NAPHTH(1,2-D)IMIDAZOLE-2,4'
HETSYN   5 RBT -PIPERIDINE)- 5,10,26(3H,9H)-TRIONE,16-ACETATE; ANSAMYC
HETSYN   6 RBT IN
HETNAM     RBT RIFABUTIN
FORMUL      RBT    C46 H62 N4 O11

RESIDUE   RBU     50
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   C6
CONECT      RU     3 N1   N3   N5
CONECT      N1     3 C1   C5   RU
CONECT      N2     2 C6   C10
CONECT      N3     3 RU   C11  C15
CONECT      N4     2 C16  C20
CONECT      N5     3 RU   C21  C23
CONECT      N6     3 C21  C22  HN6
CONECT      C6     3 C5   N2   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 N3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  C16
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N4   C19  H20
CONECT      C21    3 N5   N6   H21
CONECT      C22    3 N6   C23  H22
CONECT      C23    3 N5   C22  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    RBU             50
HETNAM     RBU RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE
FORMUL      RBU    C23 H20 N6 Ru1

RESIDUE   RBV     29
CONECT      N1     3 N2   C5   C1'
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   C6
CONECT      N3     3 C6   HN3 HN3A
CONECT      O3     1 C6
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      C6     3 C3   N3   O3
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RBV             29
HETSYN     RBV Ribavirin
HETNAM     RBV 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamid
HETNAM   2 RBV e
FORMUL      RBV    C8 H12 N4 O5

RESIDUE   RBY     61
CONECT      PA     4 O5'  CX   O2A  O1A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CX     4 PA   PB   HX1  HX2
CONECT      PB     4 CX   O1B  OR5  O2B
CONECT      O1B    1 PB
CONECT      OR5    2 PB   CR5
CONECT      CR5    4 OR5  CR4 HR51 HR52
CONECT      CR4    4 CR5  OR4  CR3  HR4
CONECT      OR4    2 CR4  CR1
CONECT      CR3    4 CR4  OR3  CR2  HR3
CONECT      OR3    2 CR3 HOR3
CONECT      CR2    4 CR3  OR2  CR1  HR2
CONECT      OR2    2 CR2 HOR2
CONECT      CR1    4 OR4  CR2  OR1  HR1
CONECT      OR1    2 CR1 HOR1
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O1A    2 PA  HO1A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT     HR51    1 CR5
CONECT     HR52    1 CR5
CONECT     HOR3    1 OR3
CONECT      HR2    1 CR2
CONECT     HOR2    1 OR2
CONECT      HR1    1 CR1
CONECT     HOR1    1 OR1
xxCONECT     HO2B    1 O2B
xxCONECT     HO1A    1 O1A
CONECT      HR3    1 CR3
CONECT      HR4    1 CR4
END   
HET    RBY             61
HETNAM     RBY METHYLENE ADP-BETA-XYLOSE
FORMUL      RBY    C16 H25 N5 O13 P2

RESIDUE   RBZ     43
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H2
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H7
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
END   
HET    RBZ             43
HETNAM     RBZ ALPHA-RIBAZOLE-5'-PHOSPHATE
FORMUL      RBZ    C14 H19 N2 O7 P1

RESIDUE   RC1     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  P2
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 C8   O11  O12  O13
CONECT      O11    2 P2   H11
CONECT      O12    1 P2
CONECT      O13    2 P2   H13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 O10
xxCONECT      H11    1 O11
xxCONECT      H13    1 O13
END   
HET    RC1             41
HETNAM     RC1 [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H
HETNAM   2 RC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
FORMUL      RC1    C10 H16 O13 P2

RESIDUE   RC2     46
CONECT      C      3 O    N01  C12
CONECT      N      3 C12  HN   HNA
CONECT      O      1 C
CONECT      S      2 C03  C08
CONECT      C01    4 N02  C09  H01 H01A
CONECT      N01    3 C    C14 HN01
CONECT      O01    1 C04
CONECT      C02    4 N02  C05  H02 H02A
CONECT      N02    3 C01  C02 HN02
CONECT      C03    3 S    N04  N05
CONECT      N03    3 C05  C09  C16
CONECT      C04    3 O01  N04  C07
CONECT      N04    3 C03  C04  N06
CONECT      C05    4 C02  N03  H05 H05A
CONECT      N05    2 C03  C16
CONECT      C06    3 C11  C13  H06
CONECT      N06    2 N04  C08
CONECT      C07    3 C04  C16  H07
CONECT      C08    3 S    N06  C10
CONECT      C09    4 C01  N03  H09 H09A
CONECT      C10    3 C08  C11  C15
CONECT      C11    3 C06  C10  H11
CONECT      C12    4 C    N    H12 H12A
CONECT      C13    3 C06  C14  H13
CONECT      C14    3 N01  C13  C15
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 N03  N05  C07
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT     HN02    1 N02
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    RC2             46
HETNAM     RC2 N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,
HETNAM   2 RC2 2-a]pyrimidin-2-yl]phenyl}glycinamide
FORMUL      RC2    C17 H19 N7 O2 S1

RESIDUE   RC7     43
CONECT      C1     4 N2   N3   CA1  H1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      CA1    4 C1   CB1 HA11 HA12
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HOH
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  ND1  CD3
CONECT      ND1    2 CG1  CE3
CONECT      CD3    3 CG1  NE1  HD3
CONECT      NE1    3 CD3  CE3 HNE1
CONECT      CE3    3 ND1  NE1  HE3
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD3    1 CD3
CONECT     HNE1    1 NE1
CONECT      HE3    1 CE3
END   
HET    RC7             43
HETSYN     RC7 CHROMOPHORE (HIS, TYR, GLY)
HETNAM     RC7 {(2R)-4-(4-HYDROXYBENZYL)-2-[2-(1H-IMIDAZOL-4-YL)ETHYL]
HETNAM   2 RC7 -5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETALDEHYDE
FORMUL      RC7    C17 H18 N4 O4

RESIDUE   RC8     61
CONECT      C2     3 N2   N1   N3
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      C9     4 C10  N9   C11  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C12    4 C15  C13  N2   H12
CONECT      C14    4 C13  H14 H14A H14B
CONECT      O1     2 C15  HO1
CONECT      C15    4 C12  O1   H15 H15A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      N2     3 C2   C12  HN2
CONECT      N1     2 C2   C6
CONECT      N9     3 C4   C8   C9
CONECT      C11    4 C9   H11 H11A H11B
CONECT      N7     2 C5   C8
CONECT      N3     2 C2   C4
CONECT      N6     3 C6   CA'  HN6
CONECT      CA'    4 N6   C1'  HA' HA'A
CONECT      C1'    3 CA'  C6'  C2'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C5'  C3'  C1B
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C1B    3 C4'  N1B  C2B
CONECT      N1B    2 C1B  C5B
CONECT      C5B    3 N1B  C4B  H5B
CONECT      C4B    3 C5B  C3B  H4B
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HO1    1 O1
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN6    1 N6
CONECT      HA'    1 CA'
CONECT     HA'A    1 CA'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H5B    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
END   
HET    RC8             61
HETNAM     RC8 (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami
HETNAM   2 RC8 no]-9H-purin-2-yl}amino)butan-1-ol
FORMUL      RC8    C24 H29 N7 O1

RESIDUE   RCA     37
CONECT      O2     1 C2
CONECT      C3     3 C4   C5   C2
CONECT      C4     4 C3   H43  H42  H41
CONECT      C5     3 C3   N1   C6
CONECT      C1     3 N1   N2   O1
CONECT      N1     3 C5   C1   H1
CONECT      C2     3 O2   C3   N2
CONECT      N2     3 C1   C2   H2
CONECT      O1     1 C1
CONECT      C11    4 N4   C12  C7   H11
CONECT      O4     1 C10
CONECT      O3     1 C9
CONECT      N4     3 C11  C10  H4
CONECT      C10    3 O4   N4   N3
CONECT      C12    4 C11  O5  H122 H121
CONECT      O5     2 C12  H5
CONECT      C7     4 C11  C9   C6   C8
CONECT      N3     3 C10  C9   H3
CONECT      C9     3 O3   C7   N3
CONECT      C6     4 C5   C7   H62  H61
CONECT      C8     4 C7   H83  H82  H81
CONECT      H43    1 C4
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H4     1 N4
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H5     1 O5
CONECT      H3     1 N3
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H83    1 C8
CONECT      H82    1 C8
CONECT      H81    1 C8
END   
HET    RCA             37
HETSYN     RCA HYDROXYMETHYL-HYDROTHYMYL-THYMINE; 5-[THYMIN-6-YL]METHY
HETSYN   2 RCA L-6-HYDRO-6-HYDROXYMETHYL-THYMINE
HETNAM     RCA 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMI
HETNAM   2 RCA DIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      RCA    C12 H16 N4 O5

RESIDUE   RCB     78
CONECT      C1A    4 O1A  C2A  O5A  H1A
CONECT      O1A    2 C1A  C4B
CONECT      C1B    4 O1B  C2B  O5B  H1B
CONECT      O1B    2 C1B  C4C
CONECT      C1C    4 O1C  C2C  O5C  H1C
CONECT      O1C    2 C1C  C1D
CONECT      C1D    3 O1C  C2D  C6D
CONECT      N1D    3 O2D  O3D  C4D
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C2D    3 C1D  C3D  H2D
CONECT      O2D    1 N1D
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C3D    3 C2D  C4D  H3D
CONECT      O3D    1 N1D
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C4B    4 O1A  C3B  C5B  H4B
CONECT      C4C    4 O1B  C3C  C5C  H4C
CONECT      C4D    3 N1D  C3D  C5D
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C1A  C5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C1C  C5C
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O6A    2 C6A HO6A
CONECT      C6B    4 C5B  O6B  H6B H6BA
CONECT      O6B    2 C6B HO6B
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O6C    2 C6C HO6C
CONECT      C6D    3 C1D  C5D  H6D
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H2D    1 C2D
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H3D    1 C3D
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT      H4C    1 C4C
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT      H5D    1 C5D
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO6A    1 O6A
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     HO6B    1 O6B
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO6C    1 O6C
CONECT      H6D    1 C6D
END   
HET    RCB             78
HETSYN     RCB p-nitrophenyl beta-D-cellotrioside
HETNAM     RCB 4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-gluco
HETNAM   2 RCB pyranosyl-(1->4)-beta-D-glucopyranoside
FORMUL      RCB    C24 H35 N1 O18

RESIDUE   RCC     84
CONECT      NA     2 C1A  C4A
CONECT      NB     3 C1B  C4B  HNB
CONECT      OB     1 C4B
CONECT      NC     3 C1C  C4C  HNC
CONECT      OC     1 CHC
CONECT      ND     3 C1D  C4D  HND
CONECT      C1A    3 NA   C2A  CHA
CONECT      O1A    1 CGA
CONECT      C1B    3 NB   C2B  CHB
CONECT      C1C    3 NC   C2C  CHC
CONECT      C1D    3 ND   C2D  CHD
CONECT      O1D    1 CGD
CONECT      C2A    4 C1A  C3A  CAA  H2A
CONECT      O2A    2 CGA HO2A
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C2D    3 C1D  C3D  CMD
CONECT      O2D    2 CED  CGD
CONECT      C3A    4 C2A  C4A  CMA  H3A
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4A    3 NA   C3A  CHB
CONECT      C4B    3 NB   OB   C3B
CONECT      C4C    3 NC   C3C  CHD
CONECT      C4D    3 ND   C3D  CHA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CAC    4 C3C  CBC  HAC HACA
CONECT      CAD    3 C3D  CBD  OBD
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CBB    3 CAB  HBB HBBA
CONECT      CBC    4 CAC  HBC HBCA HBCB
CONECT      CBD    4 CAD  CGD  CHA  HBD
CONECT      OBD    1 CAD
CONECT      CED    4 O2D  HED HEDA HEDB
CONECT      CGA    3 O1A  O2A  CBA
CONECT      CGD    3 O1D  O2D  CBD
CONECT      CHA    3 C1A  C4D  CBD
CONECT      CHB    3 C1B  C4A  HHB
CONECT      CHC    3 OC   C1C  HHC
CONECT      CHD    4 C1D  C4C  HHD HHDA
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      HNB    1 NB
CONECT      HNC    1 NC
CONECT      HND    1 ND
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HBD    1 CBD
CONECT      HED    1 CED
CONECT     HEDA    1 CED
CONECT     HEDB    1 CED
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HHDA    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT     HO2A    1 O2A
END   
HET    RCC             84
HETSYN     RCC Red chlorophyll catabolite
HETNAM     RCC 3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihy
HETNAM   2 RCC dro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-f
HETNAM   3 RCC ormyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbony
HETNAM   4 RCC l)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-
HETNAM   5 RCC ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic 
HETNAM   6 RCC acid
FORMUL      RCC    C35 H38 N4 O7

RESIDUE   RCE     38
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2A  C3'  H2'
CONECT      O2A    2 C2'  C6'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  C6'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 O2A  C4'  C7'  H6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
CONECT      HN3    1 N3
END   
HET    RCE             38
HETNAM     RCE 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-
HETNAM   2 RCE gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      RCE    C11 H15 N2 O9 P1

RESIDUE   RCL     55
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    RCL             55
HETNAM     RCL RICINOLEIC ACID
FORMUL      RCL    C18 H34 O3

RESIDUE   RCM     31
CONECT      O2     1 C14
CONECT      C14    3 O2   N3   N2
CONECT      N3     3 C14  C17  C12
CONECT      C17    4 N3   H1   H2   H3
CONECT      C12    3 N3   O1   C11
CONECT      O1     1 C12
CONECT      N2     3 C14  C11  H4
CONECT      C11    4 C12  N2   C10  H5
CONECT      C10    4 C11  C7   H6   H7
CONECT      C7     3 C10  C2   C8
CONECT      C2     3 C7   C3   C1
CONECT      C8     3 C7   N1   H8
CONECT      N1     3 C8   C3   H9
CONECT      C3     3 C2   N1   C4
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   H10
CONECT      C6     3 C5   C1   H11
CONECT      C1     3 C2   C6   H12
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 N2
CONECT      H5     1 C11
CONECT      H6     1 C10
CONECT      H7     1 C10
CONECT      H8     1 C8
CONECT      H9     1 N1
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C1
END   
HET    RCM             31
HETNAM     RCM (5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazo
HETNAM   2 RCM lidine-2,4-dione
FORMUL      RCM    C13 H12 Cl1 N3 O2

RESIDUE   RCO     14
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     2 C1   H1
CONECT      O3     2 C3   H3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 O1
CONECT      H3     1 O3
END   
HET    RCO             14
HETSYN     RCO 1,3-BENZENEDIOL; 1,3-DIHYDROXYBENZENE
HETNAM     RCO RESORCINOL
FORMUL      RCO    C6 H6 O2

RESIDUE   RCP     71
CONECT      C29    4 C30  N26 H291 H292
CONECT      C30    4 C29  O28 H301 H302
CONECT      O28    2 C30  C28
CONECT      C28    4 O28  C27 H281 H282
CONECT      C27    4 C28  N26 H271 H272
CONECT      N26    3 C29  C27  C26
CONECT      C26    3 N26  O26  C25
CONECT      O26    1 C26
CONECT      C25    4 C26  C24  C23  H25
CONECT      C24    4 C25  N20 H241 H242
CONECT      C23    4 C25  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C24  C21  C20
CONECT      C20    4 N20  C19  C17  H20
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  N15 H181 H182
CONECT      C17    4 C20  C16 H171 H172
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C18  C16  C15
CONECT      C15    3 N15  O15  C14
CONECT      O15    1 C15
CONECT      C14    3 C15  C1   C13
CONECT      C1     3 C14  C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C14  C8   C12
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    RCP             71
HETNAM     RCP (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-
HETNAM   2 RCP 1,4'-BIPIPERIDINE
FORMUL      RCP    C30 H35 N3 O3

RESIDUE   RCS     39
CONECT      S1     4 N2   O5   O6   C14
CONECT      C1     4 RE1  C2   C4   H13
CONECT      O1     1 C6
CONECT      C2     4 C1   RE1  C3   C9
CONECT      O2     1 C7
CONECT      C3     4 RE1  C2   C5   H10
CONECT      O3     1 C8
CONECT      C4     4 C1   RE1  C5   H12
CONECT      C5     4 RE1  C3   C4   H11
CONECT      C6     2 O1   RE1
CONECT      C7     2 RE1  O2
CONECT      C8     2 RE1  O3
CONECT      C9     3 C2   N1   O4
CONECT      N1     3 C9   C10  H1
CONECT      C10    4 N1   C11  H2   H3
CONECT      O4     1 C9
CONECT      C11    3 C10  C12  C16
CONECT      N2     3 S1   H4   H5
CONECT      O5     1 S1
CONECT      C12    3 C11  C13  H6
CONECT      O6     1 S1
CONECT      C13    3 C12  C14  H7
CONECT      C14    3 S1   C13  C15
CONECT      C15    3 C14  C16  H8
CONECT      C16    3 C11  C15  H9
CONECT      H1     1 N1
CONECT      H2     1 C10
CONECT      H3     1 C10
CONECT      H4     1 N2
CONECT      H5     1 N2
CONECT      H6     1 C12
CONECT      H7     1 C13
CONECT      H8     1 C15
CONECT      H9     1 C16
CONECT      H10    1 C3
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C1
END   
HET    RCS             39
HETNAM     RCS triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenz
HETNAM   2 RCS ene-sulfonamide rhenium(I)
FORMUL      RCS    C16 H13 N2 O6 Re1 S1

RESIDUE   RCY     36
CONECT      C1C    4 C1X  H1C H1CA H1CB
CONECT      O1G    1 C1P
CONECT      O1H    1 C1Q
CONECT      O1J    1 N1V
CONECT      C1L    4 C1P  C1S  H1L H1LA
CONECT      C1M    4 C1U  C1W  H1M H1MA
CONECT      C1P    3 O1G  C1L  N1R
CONECT      C1Q    3 O1H  N1R  C1S
CONECT      N1R    3 C1P  C1Q  C1U
CONECT      C1S    4 C1L  C1Q  H1S H1SA
CONECT      C1U    4 C1M  N1R  C1X  H1U
CONECT      C1V    4 C1X  H1V H1VA H1VB
CONECT      N1V    3 O1J  C1W  C1X
CONECT      C1W    4 C1M  N1V  C1Y  C1Z
CONECT      C1X    4 C1C  C1U  C1V  N1V
CONECT      C1Y    4 C1W  H1Y H1YA H1YB
CONECT      C1Z    4 C1W  H1Z H1ZA H1ZB
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT     H1CB    1 C1C
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT      H1U    1 C1U
CONECT      H1V    1 C1V
CONECT     H1VA    1 C1V
CONECT     H1VB    1 C1V
CONECT      H1Y    1 C1Y
CONECT     H1YA    1 C1Y
CONECT     H1YB    1 C1Y
CONECT      H1Z    1 C1Z
CONECT     H1ZA    1 C1Z
CONECT     H1ZB    1 C1Z
END   
HET    RCY             36
HETSYN     RCY 3-Maleimido-PROXYL (bound form)
HETNAM     RCY (3'R)-1'-oxyl-2',2',5',5'-tetramethyl-1,3'-bipyrrolidin
HETNAM   2 RCY e-2,5-dione
FORMUL      RCY    C12 H19 N2 O3

RESIDUE   RCZ     73
CONECT      N1     3 C12  C10  RU
CONECT      C6     3 C5   N3   C7
CONECT      C5     3 C6   C4   C1
CONECT      C4     3 C5   C3   H4
CONECT      N4     2 C13  C7
CONECT      N3     2 C6   C15
CONECT      C2     3 N2   C3   H2
CONECT      CL     1 C18
CONECT      C18    3 CL   C14  C17
CONECT      C14    3 C18  C13  H14
CONECT      C13    3 N4   C14  C15
CONECT      C15    3 N3   C13  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  H17
CONECT      C7     3 C6   N4   C8
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 N1   C11  H12
CONECT      C10    3 N1   C8   C1
CONECT      N2     3 C2   RU   C1
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C5   C10  N2
CONECT      N5     3 RU   C20  C19
CONECT      C20    3 N5   C21  H20
CONECT      C21    3 C20  N6   H21
CONECT      N6     2 C21  C22
CONECT      C19    3 N5   C22  C26
CONECT      C22    3 N6   C19  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N7   C26
CONECT      N7     2 C25  C27
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 C27  N8   H28
CONECT      C26    3 C19  C25  N8
CONECT      N8     3 RU   C28  C26
CONECT      N9     3 RU   C30  C29
CONECT      C30    3 N9   C31  H30
CONECT      C31    3 C30  N10  H31
CONECT      N10    2 C31  C32
CONECT      C32    3 N10  C29  C33
CONECT      C29    3 N9   C32  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  N11
CONECT      C36    3 C29  C35  N12
CONECT      N12    3 RU   C36  C38
CONECT      N11    2 C35  C37
CONECT      C37    3 N11  C38  H37
CONECT      C38    3 N12  C37  H38
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    RCZ             73
HETNAM     RCZ Ru(TAP)2(Cl-dppz) complex
FORMUL      RCZ    C38 H21 Cl1 N12 Ru1 2+

RESIDUE   RDA     46
CONECT      C7     4 O4   H71  H72  H73
CONECT      O4     2 C7   C6
CONECT      C6     3 O4   O3   C5
CONECT      O3     1 C6
CONECT      C5     3 C6   C4   C8
CONECT      C4     3 C5   O2   C3
CONECT      O2     2 C4   HO2
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O1   C1
CONECT      O1     2 C2   HO1
CONECT      C1     3 C2   CL   C8
CONECT      CL     1 C1
CONECT      C8     3 C5   C1   C9
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  O5   N1
CONECT      O5     1 C11
CONECT      N1     3 C11  C12  HN1
CONECT      C12    3 N1   C18  C13
CONECT      C18    3 C12  C17  H18
CONECT      C17    3 C18  O8   C15
CONECT      O8     2 C17  HO8
CONECT      C15    3 C17  O7   C14
CONECT      O7     2 C15  C16
CONECT      C16    4 O7  H161 H162 H163
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  O6
CONECT      O6     2 C13  HO6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HN1    1 N1
CONECT      H18    1 C18
CONECT      HO8    1 O8
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H14    1 C14
CONECT      HO6    1 O6
END   
HET    RDA             46
HETNAM     RDA METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AM
HETNAM   2 RDA INO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE
FORMUL      RDA    C18 H18 Cl1 N1 O8

RESIDUE   RDC     42
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  O5
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  O6   H14
CONECT      C15    4 C14  C16  O6   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   HO4
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O6     2 C14  C15
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RDC             42
HETSYN     RDC MONORDEN
HETNAM     RDC RADICICOL
FORMUL      RDC    C18 H17 Cl1 O6

RESIDUE   RDD     29
CONECT      C2     3 N3   O2   N1
CONECT      C6     3 O6   N5   N1
CONECT      C4     3 N5   O4   N3
CONECT      O6     1 C6
CONECT      N5     3 C6   C4   HN5
CONECT      O4     1 C4
CONECT      N3     3 C2   C4   HN3
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN5    1 N5
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    RDD             29
HETNAM     RDD 1-beta-D-ribofuranosyl-1,3,5-triazinane-2,4,6-trione
FORMUL      RDD    C8 H11 N3 O7

RESIDUE   RDE     47
CONECT      CAC    4 OAP HAC1 HAC2 HAC3
CONECT      OAP    2 CAC  CBA
CONECT      CBA    3 OAP  CAW  CAY
CONECT      CAW    3 CBA  OAN  CAJ
CONECT      OAN    2 CAW  CAA
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      CAJ    3 CAW  CAS HAJ1
CONECT      CAS    3 CAJ  NAD  CAZ
CONECT      NAD    3 CAS  HAD  HAC
CONECT      CAZ    3 CAS  OAO  CAY
CONECT      OAO    2 CAZ  CAB
CONECT      CAB    4 OAO HAB1 HAB2 HAB3
CONECT      CAY    3 CBA  CAZ  CAM
CONECT      CAM    4 CAY  CAL HAM1 HAM2
CONECT      CAL    4 CAM  OAQ HAL1 HAL2
CONECT      OAQ    2 CAL  CAR
CONECT      CAR    3 OAQ  OAE  CAX
CONECT      OAE    1 CAR
CONECT      CAX    3 CAR  CAK  CAU
CONECT      CAK    3 CAX  CAV HAK1
CONECT      CAV    3 CAK CLAH  CAT
CONECT     CLAH    1 CAV
CONECT      CAT    3 CAV  OAF  CAI
CONECT      OAF    2 CAT  HAA
CONECT      CAI    3 CAT  CAU HAI1
CONECT      CAU    3 CAX  CAI  OAG
CONECT      OAG    2 CAU  HAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT      HAD    1 NAD
CONECT      HAC    1 NAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT      HAA    1 OAF
CONECT     HAI1    1 CAI
CONECT      HAB    1 OAG
END   
HET    RDE             47
HETNAM     RDE 2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DI
HETNAM   2 RDE HYDROXYBENZOATE
FORMUL      RDE    C18 H20 Cl1 N1 O7

RESIDUE   RDF     71
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 O1   O1P  O2P  N
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      N      3 P    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C    CA1  H6
CONECT      CA1    4 N1   C7   CB1  HA1
CONECT      C7     3 CA1  O6   OXT
CONECT      O6     1 C7
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1 CD11 CD21
CONECT     CD11    3 CG1  NE1  HD1
CONECT     CD21    3 CG1  CE2  CE3
CONECT      NE1    3CD11  CE2  HE1
CONECT      CE2    3CD21  NE1  CZ2
CONECT      CE3    3CD21  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C7   HXT
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP2    1 O2P
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H6     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1CD11
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    RDF             71
HETSYN     RDF PHOSPHORAMIDON
HETNAM     RDF N-ALPHA-L-RHAMNOPYRANOSYLOXY(HYDROXYPHOSPHINYL)-L-LEUCY
HETNAM   2 RDF L-L-TRYPTOPHAN
FORMUL      RDF    C23 H34 N3 O10 P1

RESIDUE   RDI     48
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   O4
CONECT      C6     4 C5   C7   CL1  H6
CONECT      C7     4 C2   C6   C8   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  O6   H14
CONECT      C15    4 C14  C16  O6   H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  O1   H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     1 C3
CONECT      O4     1 C5
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      O6     2 C14  C15
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    RDI             48
HETNAM     RDI RADICICOL
FORMUL      RDI    C18 H23 Cl1 O6

RESIDUE   RDL     37
CONECT      O15    2 C15 H15O
CONECT      C15    4 O15  C14 H151 H152
CONECT      C14    4 C15  O14  C13 H141
CONECT      O14    2 C14 H14O
CONECT      C13    4 C14  O13  C12 H131
CONECT      O13    2 C13 H13O
CONECT      C12    4 C13  O12  C11 H121
CONECT      O12    2 C12 H12O
CONECT      C11    4 C12  N9  H111 H112
CONECT      N9     3 C11  C8   C10
CONECT      C8     3 N9   O8   C7
CONECT      O8     1 C8
CONECT      C7     3 C8   O7   N6
CONECT      O7     1 C7
CONECT      C10    3 N9   C5   N1
CONECT      C5     3 C10  N6   C4
CONECT      N6     3 C7   C5   HN6
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C10  C2   HN1
CONECT      O2     1 C2
CONECT     H15O    1 O15
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H14O    1 O14
CONECT     H131    1 C13
CONECT     H13O    1 O13
CONECT     H121    1 C12
CONECT     H12O    1 O12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN6    1 N6
CONECT      HN3    1 N3
CONECT      HN1    1 N1
END   
HET    RDL             37
HETNAM     RDL 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE
FORMUL      RDL    C11 H14 N4 O8

RESIDUE   RDP     25
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O1'
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O1'    2 P    C1'
CONECT      C1'    4 O1'  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RDP             25
HETNAM     RDP ALPHA-D-RIBOSE-1-PHOSPHATE
FORMUL      RDP    C5 H11 O8 P1

RESIDUE   RDR     54
CONECT      O15    2 C10  H15
CONECT      C10    4 O15  C6  H101 H102
CONECT      C6     4 C10  N2   H61  H62
CONECT      N2     3 C6   C5   C1
CONECT      C5     3 N2   C7   C9
CONECT      C7     3 C5   C11  C3
CONECT      C11    3 C7   N16  H11
CONECT      N16    2 C11  C14
CONECT      C14    3 N16  C9   H14
CONECT      C9     3 C5   C14  H9
CONECT      C3     3 C7   C1   H3
CONECT      C1     3 N2   C3   C4
CONECT      C4     4 C1   N8   H41  H42
CONECT      N8     3 C4   C12  C13
CONECT      C12    3 N8   O18  C17
CONECT      O18    1 C12
CONECT      C17    4 C12  N20 H171 H172
CONECT      N20    3 C17  C19  S21
CONECT      C19    4 N20  C13 H191 H192
CONECT      C13    4 N8   C19 H131 H132
CONECT      S21    4 N20  O23  O24  C22
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C22    3 S21  C25  S26
CONECT      C25    3 C22  C27  H25
CONECT      C27    3 C25  C28  C29
CONECT      C28    3 C27  S26  C30
CONECT      S26    2 C22  C28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30 CL33  C31
CONECT     CL33    1 C32
CONECT      C31    3 C32  C29  H31
CONECT      C29    3 C27  C31  H29
CONECT      H15    1 O15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H29    1 C29
END   
HET    RDR             54
HETNAM     RDR 4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-1-{[1-(2-HYDRO
HETNAM   2 RDR XYETHYL)-1H-PYRROLO[3,2-C]PYRIDIN-2-YL]METHYL}PIPERAZIN
HETNAM   3 RDR -2-ONE
FORMUL      RDR    C22 H21 Cl1 N4 O4 S2

RESIDUE   RDT     37
CONECT      CAA    4 OAK  HAA HAAA HAAB
CONECT      CAB    4 OAL  HAB HABA HABB
CONECT      CAC    4 CAQ  HAC HACA HACB
CONECT      NAD    3 SAS HNAD HNAA
CONECT      OAE    1 SAS
CONECT      OAF    1 SAS
CONECT      CAG    3 CAM  CAN  HAG
CONECT      CAH    3 CAO  CAP  HAH
CONECT      CAI    4 CAJ  CAM  HAI HAIA
CONECT      CAJ    4 CAI  NAR  HAJ HAJA
CONECT      OAK    2 CAA  CAN
CONECT      OAL    2 CAB  CAO
CONECT      CAM    3 CAG  CAI  CAP
CONECT      CAN    3 CAG  OAK  CAO
CONECT      CAO    3 CAH  OAL  CAN
CONECT      CAP    3 CAH  CAM  CAQ
CONECT      CAQ    4 CAC  CAP  NAR  HAQ
CONECT      NAR    3 CAJ  CAQ  SAS
CONECT      SAS    4 NAD  OAE  OAF  NAR
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    RDT             37
HETNAM     RDT (1R)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1
HETNAM   2 RDT H)-sulfonamide
FORMUL      RDT    C12 H18 N2 O4 S1

RESIDUE    RE      1
END   
HET    RE               1
HETNAM     RE  RHENIUM
FORMUL      RE     Re1

RESIDUE   RE0     29
CONECT      N      3 CA   HN   H2
CONECT      CA     4 N    CB   C    H9
CONECT      CB     4 CA   CG   H10 H10A
CONECT      CG     4 CB   OG   CD1  CD2
CONECT      OG     2 CG   HOG
CONECT      CD1    3 CG   OD1  NE1
CONECT      OD1    1 CD1
CONECT      NE1    3 CD1  CE2 HNE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  H17
CONECT      CH2    3 CZ2  CZ3  H18
CONECT      CZ3    3 CH2  CE3  H19
CONECT      CE3    3 CZ3  CD2  H20
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT     H10A    1 CB
CONECT      HOG    1 OG
CONECT     HNE1    1 NE1
CONECT      H17    1 CZ2
CONECT      H18    1 CH2
CONECT      H19    1 CZ3
CONECT      H20    1 CE3
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    RE0             29
HETNAM     RE0 3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al
HETNAM   2 RE0 anine
FORMUL      RE0    C11 H12 N2 O4

RESIDUE   RE1     43
CONECT      N2     4 C4   H1   H2   H3
CONECT      C4     4 N2   C5   H4   H5
CONECT      C5     3 C4   N3   O3
CONECT      N3     3 C5   C6   H6
CONECT      C6     4 N3   C7   C13  H7
CONECT      C7     4 C6   C8   H8   H9
CONECT      C8     4 C7   C9   H10  H11
CONECT      C9     4 C8   C10  H12  H13
CONECT      C10    4 C9   C11  H14  H15
CONECT      C11    3 C10  N4   O6
CONECT      N4     3 C11  C12  H16
CONECT      C12    4 N4   P1   C14  H17
CONECT      P1     4 C12  O7   O8   O9
CONECT      O3     1 C5
CONECT      C13    3 C6   O4   O5
CONECT      O4     1 C13
CONECT      O5     1 C13
CONECT      O6     1 C11
CONECT      C14    4 C12  H18  H19  H20
CONECT      O7     1 P1
CONECT      O8     1 P1
CONECT      H1     1 N2
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 N3
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C9
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 N4
CONECT      H17    1 C12
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      O9     2 P1   H9O
xxCONECT      H9O    1 O9
END   
HET    RE1             43
HETNAM     RE1 GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
FORMUL      RE1    C11 H21 N3 O7 P1 1-

RESIDUE   RE2     31
CONECT      C2     3 C3   C1   O16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O17
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   C1
CONECT      C1     3 C2   C6   H1
CONECT      O17    2 C4  HO17
CONECT      O16    2 C2  HO16
CONECT      C9     3 C8   C14  C10
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  O15  C11
CONECT      O15    2 C12 HO15
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT     HO17    1 O17
CONECT     HO16    1 O16
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HO15    1 O15
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    RE2             31
HETSYN     RE2 Dihydroresveratrol
HETNAM     RE2 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
FORMUL      RE2    C14 H14 O3

RESIDUE   RE3     29
CONECT      N      3 CA   HN   H2
CONECT      CA     4 N    CB   C    H9
CONECT      CB     4 CA   CG   H10 H10A
CONECT      CG     4 CB   OG   CD1  CD2
CONECT      OG     2 CG   HOG
CONECT      CD1    3 CG   OD1  NE1
CONECT      OD1    1 CD1
CONECT      NE1    3 CD1  CE2 HNE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  H17
CONECT      CH2    3 CZ2  CZ3  H18
CONECT      CZ3    3 CH2  CE3  H19
CONECT      CE3    3 CZ3  CD2  H20
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      H9     1 CA
CONECT      H10    1 CB
CONECT     H10A    1 CB
CONECT      HOG    1 OG
CONECT     HNE1    1 NE1
CONECT      H17    1 CZ2
CONECT      H18    1 CH2
CONECT      H19    1 CZ3
CONECT      H20    1 CE3
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    RE3             29
HETNAM     RE3 3-[(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-al
HETNAM   2 RE3 anine
FORMUL      RE3    C11 H12 N2 O4

RESIDUE   RE9     50
CONECT      C1     4 C2   C9   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C5   C7   C18
CONECT      C7     4 C6   C8   C10  C19
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C1   C5   C8
CONECT      C10    4 C7   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    3 C6  H181 H182
CONECT      C19    4 C7  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O1     1 C15
CONECT      O2     2 C15  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    RE9             50
HETNAM     RE9 6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDE
HETNAM   2 RE9 N-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID
FORMUL      RE9    C20 H28 O2

RESIDUE   REA     50
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   O2
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O1     1 C15
CONECT      O2     2 C15  HO2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO2    1 O2
END   
HET    REA             50
HETNAM     REA RETINOIC ACID
FORMUL      REA    C20 H28 O2

RESIDUE   REB     42
CONECT      C10    3 C09  C11  H10
CONECT      N12    3 C11  N13 HN12
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C24    4 C21  C25  H24 H24A
CONECT      C02    3 C03  C07  H02
CONECT      C03    3 C02  N04  H03
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  N06  N17
CONECT      N06    2 C05  C07
CONECT      C07    3 C02  N06  N08
CONECT      N08    3 C07  C09 HN08
CONECT      C09    3 C10  N08  N13
CONECT      C11    3 C10  N12  C14
CONECT      N13    2 N12  C09
CONECT      C14    4 C15  C11  C16  H14
CONECT      C16    4 C15  C14  H16 H16A
CONECT      N17    3 C05  C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     HN08    1 N08
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     HN12    1 N12
END   
HET    REB             42
HETNAM     REB [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-
HETNAM   2 REB 2-yl}amino)phenyl]acetonitrile
FORMUL      REB    C18 H17 N7

RESIDUE   REC     47
CONECT      O14    1 C13
CONECT      C13    3 O14  O15  C4
CONECT      O15    2 C13  H15
CONECT      C4     3 C13  N5   C3
CONECT      N5     2 C4   C6
CONECT      C3     3 C4   C16  C2
CONECT      C16    3 C3  H161 H162
CONECT      C2     4 C3   S1  H2C1 H2C2
CONECT      S1     2 C2   C6
CONECT      C6     4 N5   S1   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9   OXT
CONECT      O9     1 C8
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  CA1
CONECT      O12    1 C11
CONECT      CA1    4 C11  CB1 HA11 HA12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  NZ1  CZ1  HE1
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CZ1    3 CE1  OH1  O
CONECT      OH1    1 CZ1
CONECT      O      2 CZ1  H
CONECT      OXT    2 C8   HOT
CONECT      H15    1 O15
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      HOT    1 OXT
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT      H      1 O
END   
HET    REC             47
HETSYN     REC (2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(car
HETSYN   2 REC boxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-
HETSYN   3 REC 4-carboxylic acid
HETNAM     REC CEPHALOSPORIN
FORMUL      REC    C15 H21 N3 O7 S1

RESIDUE   RED     28
CONECT      C1     3 O1   OXT  C2
CONECT      O1     1 C1
CONECT      OXT    2 C1   HO
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   C4   H32  H31
CONECT      C4     4 C3   C5   H42  H41
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   S6   H6
CONECT      C7     4 C6   C8   H72  H71
CONECT      C8     4 C7   S8   H82  H81
CONECT      S8     2 C8   H8S
CONECT      S6     2 C6   H6S
CONECT      HO     1 OXT
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H8S    1 S8
CONECT      H6S    1 S6
END   
HET    RED             28
HETNAM     RED DIHYDROLIPOIC ACID
FORMUL      RED    C8 H16 O2 S2

RESIDUE   REE     25
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 N2   C3   HN1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      N2     4 N1   C4   C5   C6
CONECT      O2     2 C1   HO2
CONECT      C3     4 N1   C2   H3   H3A
CONECT      C4     4 N2   H4   H4A  H4B
CONECT      C5     4 N2   H5   H5A  H5B
CONECT      C6     4 N2   H6   H6A  H6B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    REE             25
HETNAM     REE 2-(2-carboxyethyl)-1,1,1-trimethyldiazanium
FORMUL      REE    C6 H15 N2 O2 1+

RESIDUE   REF     28
CONECT      C1     3 C2   C6   C14
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   O5   C10
CONECT      O5     2 C4   C6
CONECT      C6     3 C1   O5   O24
CONECT      C7     3 C3   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  O20
CONECT      C10    3 C4   C9   O19
CONECT      C11    3 C2   O12  C16
CONECT      O12    2 C11  C13
CONECT      C13    3 C7   O12  O21
CONECT      C14    3 C1   C15  H14
CONECT      C15    3 C14  C16  O23
CONECT      C16    3 C11  C15  O22
CONECT      O19    2 C10 HO19
CONECT      O20    2 C9  HO20
CONECT      O21    1 C13
CONECT      O22    2 C16 HO22
CONECT      O23    2 C15 HO23
CONECT      O24    1 C6
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT     HO22    1 O22
CONECT     HO23    1 O23
END   
HET    REF             28
HETSYN     REF Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2
HETSYN   2 REF ,6,2',6'-dilactone
HETNAM     REF 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-di
HETNAM   2 REF one
FORMUL      REF    C14 H6 O8

RESIDUE   REI     19
CONECT      C1     2 RE   O1
CONECT      N1     3 RE   C5   C6
CONECT      O1     1 C1
CONECT      C2     2 RE   O2
CONECT      N2     3 C5   C7   HN2
CONECT      O2     1 C2
CONECT      C3     2 RE   O3
CONECT      O3     1 C3
CONECT      C5     3 N1   N2   H5
CONECT      C6     3 N1   C7   H6
CONECT      C7     3 N2   C6   H7
CONECT      OW     3 RE   HOW HOWA
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HOW    1 OW
CONECT     HOWA    1 OW
END   
HET    REI             19
HETNAM     REI Tricarbonyl (aqua) (imidazole) rhenium(I)
FORMUL      REI    C6 H6 N2 O4 Re1 1+

RESIDUE   REJ     20
CONECT      OXT    2 RE   C
CONECT      O      1 C
CONECT      OG     2 CB   HG
CONECT      N      4 RE   CA   H    H2
CONECT      C      3 OXT  O    CA
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 OG   CA   HB2  HB3
CONECT      C31    2 RE   O31
CONECT      O31    1 C31
CONECT      C32    2 RE   O32
CONECT      O32    1 C32
CONECT      C33    2 RE   O33
CONECT      O33    1 C33
CONECT      HG     1 OG
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H2     1 N
END   
HET    REJ             20
HETNAM     REJ Tricarbonyl (L-serine) rhenium(I)
FORMUL      REJ    C6 H6 N1 O6 Re1 1+

RESIDUE   REL     23
CONECT      O6A    1 C6
CONECT      C6     3 O6A  O6B  C5
CONECT      O6B    2 C6   HOB
CONECT      C5     4 C6   O5   C4   H5
CONECT      O5     2 C5   HO5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     3 C2   O1   H1
CONECT      O1     1 C1
CONECT      HOB    1 O6B
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
END   
HET    REL             23
HETSYN     REL D-Glucuronate, alpha-D-glucofuranuronic acid
HETNAM     REL D-glucuronic acid
FORMUL      REL    C6 H10 O7

RESIDUE   REM     94
CONECT      O41    1 S38
CONECT      S38    4 O41  O40  C39  C37
CONECT      O40    1 S38
CONECT      C39    4 S38  C44  C43  C42
CONECT      C44    4 C39  H44 H44A H44B
CONECT      C43    4 C39  H43 H43A H43B
CONECT      C42    4 C39  H42 H42A H42B
CONECT      C37    4 S38  C1   H37 H37A
CONECT      C1     4 C37  C4   C2   H1
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C8   H10
CONECT      C8     3 C10  C6   H8
CONECT      C6     3 C5   C8   H6
CONECT      C2     3 C1   O3   N11
CONECT      O3     1 C2
CONECT      N11    3 C2   C12 HN11
CONECT      C12    4 N11  C15  C13  H12
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    3 C15  C18  N17
CONECT      C18    3 C16  N20  H18
CONECT      N20    2 C18  C19
CONECT      C19    3 N20  N17  H19
CONECT      N17    3 C16  C19 HN17
CONECT      C13    3 C12  O14  N24
CONECT      O14    1 C13
CONECT      N24    3 C13  C21 HN24
CONECT      C21    4 N24  C22  C27  H21
CONECT      C22    4 C21  O25  C23  H22
CONECT      O25    2 C22 HO25
CONECT      C23    4 C22  C34  O26  H23
CONECT      C34    4 C23  C36  C35  H34
CONECT      C36    4 C34  C35  H36 H36A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      O26    2 C23 HO26
CONECT      C27    4 C21  C28  H27 H27A
CONECT      C28    4 C27  C33  C29  H28
CONECT      C33    4 C28  C32  H33 H33A
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  C30  H31 H31A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN17    1 N17
CONECT     HN24    1 N24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HO25    1 O25
CONECT      H23    1 C23
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    REM             94
HETSYN     REM remikiren
HETNAM     REM Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-
HETNAM   2 REM N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-di
HETNAM   3 REM hydroxypropyl]-L-histidinamide
FORMUL      REM    C33 H50 N4 O6 S1

RESIDUE   REN     47
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C5   O4
CONECT      C5     3 C3   C8   O6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C10  C1
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C14  C13
CONECT      C14    4 N12  C16  C1   H14
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    3 C16  C25  C18
CONECT      C25    3 C17  C24  H25
CONECT      C24    3 C25  C21  H24
CONECT      C21    3 C24  O22  C19
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      C19    3 C21  O20  C18
CONECT      O20    2 C19 HO20
CONECT      C18    3 C17  C19  H18
CONECT      C1     3 C2   C9   C14
CONECT      C13    4 N12  H13 H13A H13B
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      O4     2 C3   HO4
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO20    1 O20
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO4    1 O4
END   
HET    REN             47
HETSYN     REN (1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1
HETSYN   2 REN ,2,3,4-tetrahydroisoquinolin-7-ol
HETNAM     REN (S)-reticuline
FORMUL      REN    C19 H23 N1 O4

RESIDUE   REO      5
CONECT      RE     4 O12  O13  O14  O15
CONECT      O12    1 RE
CONECT      O13    1 RE
CONECT      O14    1 RE
CONECT      O15    1 RE
END   
HET    REO              5
HETNAM     REO PERRHENATE
FORMUL      REO    O4 Re1 1-

RESIDUE   REP     29
CONECT      N1     3 RE   C7   C11
CONECT      N2     3 RE   C12  C16
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      C1     2 RE   O1
CONECT      C2     2 RE   O2
CONECT      C3     2 RE   O3
CONECT      C7     3 N1   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 N2   C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 N2   C15 H161
CONECT      C17    3 C10  C18 H171
CONECT      C18    3 C13  C17 H181
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    REP             29
HETNAM     REP (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
FORMUL      REP    C15 H8 N2 O3 Re1

RESIDUE   REQ     35
CONECT      N1     3 RE   C7   C11
CONECT      N2     3 RE   C12  C16
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      C1     2 RE   O1
CONECT      C2     2 RE   O2
CONECT      C3     2 RE   O3
CONECT      C7     3 N1   C8   H10
CONECT      C8     3 C7   C9   H11
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 N1   C10  C12
CONECT      C12    3 N2   C11  C13
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 N2   C15  H13
CONECT      C17    3 C10  C18  H14
CONECT      C18    3 C13  C17  H15
CONECT      C19    4 C9   H16  H17  H18
CONECT      C20    4 C14  H19  H20  H21
CONECT      H10    1 C7
CONECT      H11    1 C8
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C19
CONECT      H19    1 C20
CONECT      H20    1 C20
CONECT      H21    1 C20
END   
HET    REQ             35
HETNAM     REQ (1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)
FORMUL      REQ    C17 H12 N2 O3 Re1

RESIDUE   RER     26
CONECT      C1     4 C2   O5   O1   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C2   N3   C3A  C4
CONECT      N3     3 C3  H31N H32N
CONECT      C3A    4 C3  H3A1 H3A2 H3A3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C5A  H5
CONECT      O5     2 C1   C5
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      O1     2 C1   HO1
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HO1    1 O1
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H3A3    1 C3A
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
END   
HET    RER             26
HETSYN     RER VANCOSAMINE
HETNAM     RER (1R,3S,4S,5S)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-a
HETNAM   2 RER rabino-hexopyranose
FORMUL      RER    C7 H15 N1 O3

RESIDUE   RES     24
CONECT      O7     1 P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     2 P    H5
CONECT      O6     2 P    H6
CONECT      O4     2 P    C4
CONECT      C4     4 O4   C3  H4C1 H4C2
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HA
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HB
CONECT      C1     3 C2   O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   ON   H
CONECT      ON     2 N    HN
CONECT      H5     1 O5
CONECT      H6     1 O6
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H2     1 C2
CONECT      HB     1 O2
CONECT      H      1 N
CONECT      HN     1 ON
END   
HET    RES             24
HETNAM     RES 4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID
FORMUL      RES    C4 H10 N1 O8 P1

RESIDUE   RET     49
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   H15
CONECT      O1     1 C15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    RET             49
HETNAM     RET RETINAL
FORMUL      RET    C20 H28 O1

RESIDUE   REW     66
CONECT      C13    4 C14  C3  H131 H132
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  O15
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24  C26  H23
CONECT      C24    4 C23  C36  N25  H24
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C7   H12
CONECT      C33    3 C28  C32  H33
CONECT      O38    1 C36
CONECT      C36    3 C24  O38  O37
CONECT      O37    2 C36 HO37
CONECT      N25    3 C24  C28  C26
CONECT      C28    3 C33  N25  C29
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  O34  C30
CONECT      O34    2 C31  C35
CONECT      C35    4 O34 H351 H352 H353
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  H29
CONECT      C26    3 C23  N25  O27
CONECT      O27    1 C26
CONECT      O15    2 C16  C14
CONECT      C14    4 C13  O15 H141 H142
CONECT      C3     3 C13  N4   C2
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   O6   C7
CONECT      O6     2 C5   C2
CONECT      C2     3 C3   O6   C1
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C7     3 C12  C5   C8
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H33    1 C33
CONECT     HO37    1 O37
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    REW             66
HETSYN     REW 4-[2-(3-{[(2S,3S)-2-carboxy-1-(4-methoxyphenyl)-4-oxoaz
HETSYN   2 REW etidin-3-yl]methyl}phenoxy)ethyl]-5-methyl-2-phenyl-1,3
HETSYN   3 REW -oxazol-3-ium
HETNAM     REW (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLO
HETNAM   2 REW XAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC A
HETNAM   3 REW CID
FORMUL      REW    C30 H28 N2 O6

RESIDUE   REX     52
CONECT      C1     4 C2   C3  HC11 HC12
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C3     4 C1   C5  HC31 HC32
CONECT      C4     4 C2   C10 HC41 HC42
CONECT      C5     3 C3   N1   O1
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C5
CONECT      C6     4 N1   C7   C8   HC6
CONECT      C7     3 C6   O2   N2
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      O2     1 C7
CONECT      N2     3 C7   C9   HN2
CONECT      C9     4 N2   C11  C12  HC9
CONECT      C10    4 C4   N3   C13  H10
CONECT      C11    4 C9  H111 H112 H113
CONECT      C12    3 C9   O3   O4
CONECT      O3     1 C12
CONECT      O4     2 C12  HO4
CONECT      N3     3 C10  C14  HN3
CONECT      C13    3 C10  O6   O7
CONECT      C14    3 N3   C15  O5
CONECT      C15    4 C14  N4  H151 H152
CONECT      O5     1 C14
CONECT      N4     4 C15 HN41 HN42 HN43
CONECT      O6     1 C13
CONECT      O7     1 C13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN2    1 N2
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO4    1 O4
CONECT      HN3    1 N3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    REX             52
HETNAM     REX GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE
FORMUL      REX    C15 H26 N4 O7

RESIDUE   REY     42
CONECT      C1     4 C2   C3  HC11 HC12
CONECT      C2     4 C1   C4  HC21 HC22
CONECT      C3     4 C1   C5  HC31 HC32
CONECT      C4     4 C2   C9  HC41 HC42
CONECT      C5     3 C3   N1   O1
CONECT      N1     3 C5   C6   HN1
CONECT      O1     1 C5
CONECT      C6     4 N1   C7   C8   HC6
CONECT      C7     3 C6   O2   O6
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      O2     2 C7   HO2
CONECT      C9     4 C4   N3   C10  HC9
CONECT      N3     3 C9   C11  HN3
CONECT      C10    3 C9   O4   O5
CONECT      C11    3 N3   C12  O3
CONECT      C12    4 C11  N4  H121 H122
CONECT      O3     1 C11
CONECT      N4     4 C12 HN41 HN42 HN43
CONECT      O4     1 C10
CONECT      O5     1 C10
CONECT      O6     1 C7
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HN1    1 N1
CONECT      HC6    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HO2    1 O2
CONECT      HC9    1 C9
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
END   
HET    REY             42
HETNAM     REY GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANINE
FORMUL      REY    C12 H21 N3 O6

RESIDUE   REZ     35
CONECT      CA1    4 CB1  C1  HA11 HA12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  NZ1  CZ1  HE1
CONECT      NZ1    3 CE1 HZ11 HZ12
CONECT      CZ1    3 CE1  OH1  OH2
CONECT      OH1    2 CZ1  HH1
CONECT      OH2    1 CZ1
CONECT      C1     3 CA1  O1   N
CONECT      O1     1 C1
CONECT      N      3 C1   CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HBC1 HBC2 HBC3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HOT
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT      HE1    1 CE1
CONECT     HZ11    1 NZ1
CONECT     HZ12    1 NZ1
CONECT      HH1    1 OH1
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HBC3    1 CB
CONECT      HOT    1 OXT
END   
HET    REZ             35
HETNAM     REZ (2R)-2-AMINO-7-{[(1R)-1-CARBOXYETHYL]AMINO}-7-OXOHEPTAN
HETNAM   2 REZ OIC ACID
FORMUL      REZ    C10 H18 N2 O5

RESIDUE   RF1     44
CONECT      C14    4 C10  H14 H14A H14B
CONECT      C10    4 C14  C15  C16  O2
CONECT      C15    4 C10  H15 H15A H15B
CONECT      C16    4 C10  H16 H16A H16B
CONECT      O2     2 C10  C3
CONECT      C3     3 O2   O3   N3
CONECT      O3     1 C3
CONECT      N3     3 C3   C7   C6
CONECT      C7     4 N3   C12  H7   H7A
CONECT      C12    4 C7   C5   H12 H12A
CONECT      C6     4 N3   C13  H6   H6A
CONECT      C13    4 C6   C5   H13 H13A
CONECT      C5     4 C12  C13  C2   H5
CONECT      C2     3 C5   N1   O1
CONECT      N1     2 C2   C1
CONECT      O1     2 C2   N2
CONECT      N2     2 O1   C1
CONECT      C1     3 N1   N2   C4
CONECT      C4     3 C1   C8   S1
CONECT      C8     3 C4   C11  H8
CONECT      C11    3 C8   C9   H11
CONECT      C9     3 C11  S1   H9
CONECT      S1     2 C4   C9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H9     1 C9
END   
HET    RF1             44
HETNAM     RF1 tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pipe
HETNAM   2 RF1 ridine-1-carboxylate
FORMUL      RF1    C16 H21 N3 O3 S1

RESIDUE   RF2     28
CONECT      C6     3 C5   C7   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   F    C3
CONECT      F      1 C4
CONECT      C3     3 C4   C8   H3
CONECT      C8     3 C3   C7   H8
CONECT      C7     3 C6   C8   C2
CONECT      C2     3 C7   N3   N2
CONECT      N3     3 C2   C1   HN3
CONECT      N2     2 C2   N1
CONECT      N1     2 N2   C1
CONECT      C1     3 N3   N1   C9
CONECT      C9     3 C1   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
END   
HET    RF2             28
HETNAM     RF2 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole
FORMUL      RF2    C14 H10 F1 N3

RESIDUE   RF3     41
CONECT      C40    3 C38  C01  H40
CONECT      C38    3 C40  C36  H38
CONECT      C36    3 C38  S35  H36
CONECT      S35    2 C36  C01
CONECT      C01    3 C40  S35  C02
CONECT      C02    4 C01  C05  H02 H02A
CONECT      C05    3 C02  O07  N06
CONECT      O07    1 C05
CONECT      N06    3 C05  C19  C08
CONECT      C19    4 N06  C16  H19 H19A
CONECT      C16    4 C19  C14  H16 H16A
CONECT      C08    4 N06  C11  H08 H08A
CONECT      C11    4 C08  C14  H11 H11A
CONECT      C14    4 C16  C11  C22  H14
CONECT      C22    3 C14  N26  O23
CONECT      N26    2 C22  C25
CONECT      O23    2 C22  N24
CONECT      N24    2 O23  C25
CONECT      C25    3 N26  N24  C27
CONECT      C27    3 C25  C28  S34
CONECT      C28    3 C27  C30  H28
CONECT      C30    3 C28  C32  H30
CONECT      C32    3 C30  S34  H32
CONECT      S34    2 C27  C32
CONECT      H40    1 C40
CONECT      H38    1 C38
CONECT      H36    1 C36
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H32    1 C32
END   
HET    RF3             41
HETNAM     RF3 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadia
HETNAM   2 RF3 zol-5-yl)piperidine
FORMUL      RF3    C17 H17 N3 O2 S2

RESIDUE   RF5     24
CONECT      P      4 O5   OP1  OP2  OP3
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   F2   C3   H2
CONECT      F2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 P    C5
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    RF5             24
HETSYN     RF5 Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide monon
HETSYN   2 RF5 ucleotide, bound form
HETNAM     RF5 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose
FORMUL      RF5    C5 H10 F1 O7 P1

RESIDUE   RFA    145
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 N14  C18  C20 H119
CONECT      C20    4 C19  C21  N25 H220
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C39 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H381 H382 H383
CONECT      C39    4 C22  C40 H391 H392
CONECT      C40    4 C39  C41  C45 H440
CONECT      C41    4 C40  C42  F46 H441
CONECT      C42    4 C41  C43  F47 H442
CONECT      C43    4 C42  C44  C50 H443
CONECT      C44    4 C43  C45  F48 H444
CONECT      C45    4 C40  C44  F49 H445
CONECT      F46    1 C41
CONECT      F47    1 C42
CONECT      F48    1 C44
CONECT      F49    1 C45
CONECT      C50    4 C43  C51  C55 H550
CONECT      C51    4 C50  C52  F56 H551
CONECT      C52    4 C51  C53  F57 H552
CONECT      C53    4 C52  C54  N60 H553
CONECT      C54    4 C53  C55  F58 H554
CONECT      C55    4 C50  C54  F59 H555
CONECT      F56    1 C51
CONECT      F57    1 C52
CONECT      F58    1 C54
CONECT      F59    1 C55
CONECT      N60    3 C53  C61 H601
CONECT      C61    4 N60  C63  C66 H611
CONECT      C62    4 C63  C69 H621 H622
CONECT      C63    4 C61  C62  C64 H631
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C67  C70 H651
CONECT      C66    4 C61  C67  C68 H661
CONECT      C67    4 C65  C66 H671 H672
CONECT      C68    4 C66  C69 H681 H682
CONECT      C69    4 C62  C68  C70 H691
CONECT      C70    4 C65  C69 H701 H702
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT     H220    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H440    1 C40
CONECT     H441    1 C41
CONECT     H442    1 C42
CONECT     H443    1 C43
CONECT     H444    1 C44
CONECT     H445    1 C45
CONECT     H550    1 C50
CONECT     H551    1 C51
CONECT     H552    1 C52
CONECT     H553    1 C53
CONECT     H554    1 C54
CONECT     H555    1 C55
CONECT     H601    1 N60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    RFA            145
HETNAM     RFA DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C
HETNAM   2 RFA 2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFA    C54 H75 F8 N7 Ru1 2+

RESIDUE   RFB    145
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 N2   C6   C8
CONECT      C8     3 C7   C9   N13
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  N13 H121
CONECT      N13    3 RU   C8   C12
CONECT      N14    3 RU   C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C38
CONECT      C18    3 C17  C19 H181
CONECT      C19    4 N14  C18  C20 H119
CONECT      C20    4 C19  C21  N25 H220
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C39 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 RU   C20  C24
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 N26  C30  C32
CONECT      C32    3 C31  C33  N37
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 RU   C32  C36
CONECT      C38    4 C17 H381 H382 H383
CONECT      C39    4 C22  C40 H391 H392
CONECT      C40    4 C39  C41  C45 H440
CONECT      C41    4 C40  C42  F46 H441
CONECT      C42    4 C41  C43  F47 H442
CONECT      C43    4 C42  C44  C50 H443
CONECT      C44    4 C43  C45  F48 H444
CONECT      C45    4 C40  C44  F49 H445
CONECT      F46    1 C41
CONECT      F47    1 C42
CONECT      F48    1 C44
CONECT      F49    1 C45
CONECT      C50    4 C43  C51  C55 H550
CONECT      C51    4 C50  C52  F56 H551
CONECT      C52    4 C51  C53  F57 H552
CONECT      C53    4 C52  C54  N60 H553
CONECT      C54    4 C53  C55  F58 H554
CONECT      C55    4 C50  C54  F59 H555
CONECT      F56    1 C51
CONECT      F57    1 C52
CONECT      F58    1 C54
CONECT      F59    1 C55
CONECT      N60    3 C53  C61 H601
CONECT      C61    4 N60  C63  C66 H611
CONECT      C62    4 C63  C69 H621 H622
CONECT      C63    4 C61  C62  C64 H631
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C67  C70 H651
CONECT      C66    4 C61  C67  C68 H661
CONECT      C67    4 C65  C66 H671 H672
CONECT      C68    4 C66  C69 H681 H682
CONECT      C69    4 C62  C68  C70 H691
CONECT      C70    4 C65  C69 H701 H702
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT     H220    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H440    1 C40
CONECT     H441    1 C41
CONECT     H442    1 C42
CONECT     H443    1 C43
CONECT     H444    1 C44
CONECT     H445    1 C45
CONECT     H550    1 C50
CONECT     H551    1 C51
CONECT     H552    1 C52
CONECT     H553    1 C53
CONECT     H554    1 C54
CONECT     H555    1 C55
CONECT     H601    1 N60
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H691    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
END   
HET    RFB            145
HETNAM     RFB LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-
HETNAM   2 RFB C2-ADAMANTANE RUTHENIUM (II)
FORMUL      RFB    C54 H75 F8 N7 Ru1 2+

RESIDUE   RFC    115
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O9A  O8A  O3B
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H7
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H11
CONECT      N3A    2 C4A  C2A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H9
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H41  H42
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H11X  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C8   H4
CONECT      C8     3 C4   C7   H8
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C3   C6   H5
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H7     1 O2B
CONECT      H1'    1 C1B
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H11    1 C2A
CONECT      HN7    1 N7A
CONECT      H9     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H41    1 CCP
CONECT      H42    1 CCP
CONECT     H11X    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    RFC            115
HETSYN     RFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYL
HETSYN   2 RFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC
HETSYN   3 RFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP
HETSYN   4 RFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA
HETSYN   5 RFC N-3-YL]OXYPHOSPHONIC ACID
HETNAM     RFC (R)-IBUPROFENOYL-COENZYME A
FORMUL      RFC    C34 H53 N7 O17 P3 S1 1+

RESIDUE   RFL     91
CONECT      PA     4 OA1  OA2  O5'  OA3
CONECT      OA1    2 PA  HOA1
CONECT      OA2    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' HC4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' HC1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1  HC21
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7  HC81
CONECT      C2'    4 C1'  O2'  C3' HC2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3' HC3'
CONECT      O3'    2 C3' HO3'
CONECT      OA3    2 PA   PF
CONECT      PF     4 OA3  OF1  OF2  O5R
CONECT      OF1    2 PF  HOF1
CONECT      OF2    1 PF
CONECT      O5R    2 PF   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R HC4R
CONECT      O4R    2 C4R HO4R
CONECT      C3R    4 C4R  O3R  C2R HC3R
CONECT      O3R    2 C3R HO3R
CONECT      C2R    4 C3R  O2R  C1R HC2R
CONECT      O2R    2 C2R HO2R
CONECT      C1R    4 C2R  N10 H1R1 H1R2
CONECT      N10    3 C1R  C10  C9A
CONECT      C10    3 N10  N1F  C4A
CONECT      N1F    2 C10  C2F
CONECT      C2F    3 N1F  O2F  N3F
CONECT      O2F    1 C2F
CONECT      N3F    3 C2F  C4F HN3F
CONECT      C4F    3 N3F  O4F  C4A
CONECT      O4F    1 C4F
CONECT      C4A    3 C10  C4F  N5F
CONECT      N5F    2 C4A  C5A
CONECT      C9A    3 N10  C5A  C9F
CONECT      C5A    3 N5F  C9A  C6F
CONECT      C9F    3 C9A  C8F HC9F
CONECT      C8F    3 C9F  N8M  C7F
CONECT      N8M    3 C8F  CM1  CM2
CONECT      CM1    4 N8M HM11 HM12 HM13
CONECT      CM2    4 N8M HM21 HM22 HM23
CONECT      C6F    3 C5A  C7F HC6F
CONECT      C7F    3 C8F  C6F  C7M
CONECT      C7M    4 C7F H7M1 H7M2 H7M3
xxCONECT     HOA1    1 OA1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HC4'    1 C4'
CONECT     HC1'    1 C1'
CONECT     HC21    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HC81    1 C8
CONECT     HC2'    1 C2'
CONECT     HO2'    1 O2'
CONECT     HC3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOF1    1 OF1
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     HC4R    1 C4R
CONECT     HO4R    1 O4R
CONECT     HC3R    1 C3R
CONECT     HO3R    1 O3R
CONECT     HC2R    1 C2R
CONECT     HO2R    1 O2R
CONECT     H1R1    1 C1R
CONECT     H1R2    1 C1R
CONECT     HN3F    1 N3F
CONECT     HC9F    1 C9F
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HC6F    1 C6F
CONECT     H7M1    1 C7M
CONECT     H7M2    1 C7M
CONECT     H7M3    1 C7M
END   
HET    RFL             91
HETNAM     RFL 8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-ADENINE-DINUCLEOTIDE
FORMUL      RFL    C28 H36 N10 O15 P2

RESIDUE   RFN     45
CONECT      N1     3 C10  C9   C12
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C5   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 N1   C11  O1
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C15    3 C14  O4   N2
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C9     3 N1   C8   H9
CONECT      C11    3 C7   C10  H11
CONECT      O1     1 C10
CONECT      C12    4 N1   C13  H12 H12A
CONECT      C14    4 C13  C15  C17  S1
CONECT      S1     4 C14  C16  O2   O3
CONECT      C16    4 S1   H16 H16A H16B
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     1 C15
CONECT      N2     3 C15  O5   HN2
CONECT      O5     2 N2   HO5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HN2    1 N2
CONECT      HO5    1 O5
END   
HET    RFN             45
HETNAM     RFN (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-p
HETNAM   2 RFN henylpyridin-1(2H)-yl)butanamide
FORMUL      RFN    C17 H20 N2 O5 S1

RESIDUE   RFP    117
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C43
CONECT      C4     3 C3   C10  O12
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18 H17C
CONECT      C18    3 C17  C19 H18C
CONECT      C19    3 C18  C20 H19C
CONECT      C20    4 C19  C21  C31 H20C
CONECT      C21    4 C20  C22  O10 H211
CONECT      C22    4 C21  C23  C32 H22C
CONECT      C23    4 C22  C24  O9  H23C
CONECT      C24    4 C23  C25  C33 H24C
CONECT      C25    4 C24  C26  O7  H25C
CONECT      C26    4 C25  C27  C34 H26C
CONECT      C27    4 C26  C28  O6  H27C
CONECT      C28    3 C27  C29 H28C
CONECT      C29    3 C28  O5  H29C
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 N4  H381 H382 H383
CONECT      C39    4 C40  N4  H391 H392
CONECT      C40    4 C39  N3  H401 H402
CONECT      C41    4 C42  N3  H411 H412
CONECT      C42    4 C41  N4  H421 H422
CONECT      C43    3 C3   N2  HC43
CONECT      N1     3 C2   C15  HN1
CONECT      N2     2 C43  N3
CONECT      N3     3 C40  C41  N2
CONECT      N4     3 C38  C39  C42
CONECT      O1     2 C1   HO1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21 H10O
CONECT      O11    1 C15
CONECT      O12    2 C4  H12O
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H17C    1 C17
CONECT     H18C    1 C18
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H211    1 C21
CONECT     H22C    1 C22
CONECT     H23C    1 C23
CONECT     H24C    1 C24
CONECT     H25C    1 C25
CONECT     H26C    1 C26
CONECT     H27C    1 C27
CONECT     H28C    1 C28
CONECT     H29C    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     HC43    1 C43
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H12O    1 O12
END   
HET    RFP            117
HETNAM     RFP RIFAMPICIN
FORMUL      RFP    C43 H58 N4 O12

RESIDUE   RFX     40
CONECT      F14    1 C12
CONECT      C12    4 F14  F15  F13  C9
CONECT      F15    1 C12
CONECT      F13    1 C12
CONECT      C9     3 C12  C10  C8
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C11  C7   O5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      O5     2 C6   C3
CONECT      C3     4 O5   C2   C16  H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N4   H1   H1A
CONECT      N4     3 C1   C22 H171
CONECT      C22    4 N4   H22 H22A H181
CONECT      C16    3 C3   C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H171    1 N4
CONECT     H181    1 C22
END   
HET    RFX             40
HETSYN     RFX Fluoxetine
HETNAM     RFX (3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr
HETNAM   2 RFX opan-1-amine
FORMUL      RFX    C17 H18 F3 N1 O1

RESIDUE   RFZ     32
CONECT      C6     3 C5   C7   N1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   CL2  C3
CONECT      CL2    1 C4
CONECT      C3     3 C4   CL1  C2
CONECT      CL1    1 C3
CONECT      C2     3 C3   C7   H2
CONECT      C7     3 C6   C2   N2
CONECT      N2     2 C7   C1
CONECT      C1     3 N2   N1   H1
CONECT      N1     3 C6   C1   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    RFZ             32
HETNAM     RFZ 5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
FORMUL      RFZ    C12 H12 Cl2 N2 O4

RESIDUE   RG1    118
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1'  CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CM0
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CM0    4 C30 HM01 HM02 HM03
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM01    1 CM0
CONECT     HM02    1 CM0
CONECT     HM03    1 CM0
END   
HET    RG1            118
HETNAM     RG1 RHODOPIN GLUCOSIDE
FORMUL      RG1    C46 H66 O6

RESIDUE   RGA    155
CONECT      O1     1 C1
CONECT      C1     3 O1   O25  C2
CONECT      O25    2 C1   C25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C38  C6
CONECT      C38    4 C5  H381 H382 H383
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C39  C10
CONECT      C39    3 C9   C40  H39
CONECT      C40    3 C39  O40  O11
CONECT      O40    1 C40
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C40  C11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  C51
CONECT      C51    4 O19 H511 H512 H513
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C52
CONECT      C52    4 O21 H521 H522 H523
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C53
CONECT      C53    4 O27 H531 H532 H533
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C54
CONECT      C54    4 O33 H541 H542 H543
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N36  H36
CONECT      N36    3 C36  C47  C37
CONECT      C47    4 N36 H471 H472 H473
CONECT      C37    3 N36  O37  H37
CONECT      O37    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H39    1 C39
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H37    1 C37
END   
HET    RGA            155
HETSYN     RGA N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z
HETSYN   2 RGA ,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL
HETSYN   3 RGA -9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,
HETSYN   4 RGA 7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE
HETNAM     RGA REIDISPONGIOLIDE A
FORMUL      RGA    C54 H87 N1 O13

RESIDUE   RGC    150
CONECT      O1     1 C1
CONECT      C1     3 O1   O25  C2
CONECT      O25    2 C1   C25
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C38  C6
CONECT      C38    4 C5  H381 H382 H383
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C39  C10
CONECT      C39    3 C9   C40  H39
CONECT      C40    3 C39  O40  O11
CONECT      O40    1 C40
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C40  C11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  C51
CONECT      C51    4 O19 H511 H512 H513
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C52
CONECT      C52    4 O21 H521 H522 H523
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C53
CONECT      C53    4 O27 H531 H532 H533
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C54
CONECT      C54    4 O33 H541 H542 H543
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      O2     2 C36  HO2
CONECT      C36    3 C35  O2   O3
CONECT      O3     1 C36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H39    1 C39
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      HO2    1 O2
END   
HET    RGC            150
HETSYN     RGC (4R,5R,9S,10S,11S)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11
HETSYN   2 RGC -((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25R
HETSYN   3 RGC )-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,2
HETSYN   4 RGC 7-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13
HETSYN   5 RGC ,19-PENTAEN-11-YL)DODECANOIC ACID
HETNAM     RGC REIDISPONGIOLIDE C
FORMUL      RGC    C52 H84 O14

RESIDUE   RGG     35
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 O3'  C2'  H3' H3'A
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O1   H1' H1'A
CONECT      O1     2 C1'  C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    RGG             35
HETSYN     RGG (2R)-glyceryl-beta-D-galactopyranoside
HETNAM     RGG (2R)-2,3-dihydroxypropyl beta-D-galactopyranoside
FORMUL      RGG    C9 H18 O8

RESIDUE   RGI     10
CONECT      C1     4 N   H1C1  HA2  HB3
CONECT      C      3 O    N    OXT
CONECT      O      1 C
CONECT      N      3 C1   C    HA
CONECT      OXT    2 C    HXT
CONECT     H1C1    1 C1
CONECT      HA2    1 C1
CONECT      HB3    1 C1
CONECT      HA     1 N
CONECT      HXT    1 OXT
END   
HET    RGI             10
HETNAM     RGI METHYLCARBAMIC ACID
FORMUL      RGI    C2 H5 N1 O2

RESIDUE   RGK     29
CONECT      C      3 N    C1   C5
CONECT      N      3 C    HN   HNA
CONECT      O      1 C13
CONECT      C1     3 C    C2   H1
CONECT      N1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C6   C13  HN2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N1   N2   C3
CONECT      C7     3 N1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  C13
CONECT      C13    3 O    N2   C12
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    RGK             29
HETNAM     RGK 2-(4-aminophenyl)-3,4-dihydroquinazolin-4-one
FORMUL      RGK    C14 H11 N3 O1

RESIDUE   RGL     26
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HX
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      HX     1 C
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    RGL             26
HETNAM     RGL ARGINAL
FORMUL      RGL    C6 H15 N4 O1 1+

RESIDUE   RGP     24
CONECT      PA     4 OA1  OA2  OA3  OE2
CONECT      OA1    1 PA
CONECT      OA2    2 PA   HA2
CONECT      OA3    2 PA   HA3
CONECT      OE2    2 PA   CD
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      N      3 CA   HN1  HN2
xxCONECT      HA2    1 OA2
xxCONECT      HA3    1 OA3
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    RGP             24
HETSYN     RGP 5-OXO-5-(PHOSPHONOOXY)-D-NORVALINE
HETNAM     RGP GAMMA-GLUTAMYL PHOSPHATE
FORMUL      RGP    C5 H10 N1 O7 P1

RESIDUE   RGS     72
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N4   H41  H42
CONECT      N4     3 C4   C    HN4
CONECT      C      3 N4   O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   C5   HN
CONECT      C5     3 N    O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   O7A  O7B
CONECT      O7A    1 C7
CONECT      O7B    2 C7  HOB7
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   SG'
CONECT      SG'    2 SG   CB'
CONECT      CB'    4 SG'  CA' HB'1 HB'2
CONECT      CA'    4 CB'  N'   C'   HA'
CONECT      N'     3 CA'  C5'  HN'
CONECT      C5'    3 N'   O5'  C6'
CONECT      O5'    1 C5'
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    3 C6'  O11  O12
CONECT      O11    1 C7'
CONECT      O12    2 C7' HO7'
CONECT      C'     3 CA'  O'   N4'
CONECT      O'     1 C'
CONECT      N4'    3 C'   C4' HN4'
CONECT      C4'    4 N4'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      C1'    3 C2'  O13  O14
CONECT      O13    1 C1'
CONECT      O14    2 C1' HO1'
CONECT     HOB1    1 O1B
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN4    1 N4
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HOB7    1 O7B
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      HA'    1 CA'
CONECT      HN'    1 N'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO7'    1 O12
CONECT     HN4'    1 N4'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT     HO1'    1 O14
END   
HET    RGS             72
HETNAM     RGS 4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTYRATE DISULFIDE
FORMUL      RGS    C20 H32 N6 O12 S2

RESIDUE   RGT     70
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  O5R
CONECT      O3P    1 P
CONECT      O1P    2 P   HO1P
CONECT      O5R    2 P    C5R
CONECT      C5R    4 O5R  C4R  H5R H5RA
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H3R
CONECT      O3R    2 C3R HO3R
CONECT      C2R    4 C3R  O2R  C1R  H2R
CONECT      O2R    2 C2R HO2R
CONECT      C1R    4 O4R  C2R  O6   H1R
CONECT      O6     2 C1R  C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     2 C6   C2
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O3G  O2G
CONECT      O1G    2 PG  HO1G
CONECT      O3G    1 PG
CONECT      O2G    2 PG  HO2G
xxCONECT     HO2P    1 O2P
xxCONECT     HO1P    1 O1P
CONECT      H5R    1 C5R
CONECT     H5RA    1 C5R
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT     HO3R    1 O3R
CONECT      H2R    1 C2R
CONECT     HO2R    1 O2R
CONECT      H1R    1 C1R
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO1G    1 O1G
xxCONECT     HO2G    1 O2G
END   
HET    RGT             70
HETSYN     RGT (Ribose-5'-phosphate)-(guanosine-5'-triphosphate)
HETNAM     RGT 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)p
HETNAM   2 RGT hosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-puri
HETNAM   3 RGT n-6-yl 5-O-phosphono-beta-D-ribofuranoside
FORMUL      RGT    C15 H25 N5 O21 P4

RESIDUE   RGZ     44
CONECT      N16    3 C16  C15  C17
CONECT      C16    4 N16 H161 H162 H163
CONECT      C15    4 N16  C14 H151 H152
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C10
CONECT      C10    3 O13  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      C7     3 C8   C12  C6
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   S1   C4   H5
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C21    3 C20  C22  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  N18  H19
CONECT      N18    2 C19  C17
CONECT      C22    3 C21  C17  H22
CONECT      C17    3 N16  N18  C22
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    RGZ             44
HETNAM     RGZ (R)-ROSIGLITAZONE
FORMUL      RGZ    C18 H19 N3 O3 S1

RESIDUE    RH      1
END   
HET    RH               1
HETNAM     RH  Rhodium
FORMUL      RH     Rh1 1+

RESIDUE   RH0     34
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C5   H16
CONECT      O1     2 C2   H17
CONECT      C3     4 C1   C    H3   H4
CONECT      C      3 C3   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C5     4 C2   S1   H6   H7
CONECT      S1     2 C5   C6
CONECT      C6     4 S1   C7   H8   H9
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H10
CONECT      C9     3 C8   C10  H11
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  H13
CONECT      C12    3 C7   C11  H14
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      HXT    1 OXT
CONECT      H6     1 C5
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H2     1 N
CONECT      H16    1 C2
CONECT      H17    1 O1
END   
HET    RH0             34
HETNAM     RH0 3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentoni
HETNAM   2 RH0 c acid
FORMUL      RH0    C12 H17 N1 O3 S1

RESIDUE   RH1     31
CONECT      O1     1 C1
CONECT      O2     1 C4
CONECT      N1     3 C2   C7   C8
CONECT      N2     3 C5   C9   C10
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 N1   C1   C3
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 N2   C4   C6
CONECT      C6     3 C1   C5   C12
CONECT      C7     4 N1   C8  HC71 HC72
CONECT      C8     4 N1   C7  HC81 HC82
CONECT      C9     4 N2   C10 HC91 HC92
CONECT      C10    4 N2   C9  H101 H102
CONECT      C11    4 C3   O3  H111 H112
CONECT      O3     2 C11  HO3
CONECT      C12    4 C6  H121 H122 H123
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    RH1             31
HETNAM     RH1 2,5-DIAZIRIDIN-1-YL-3-(HYDROXYMETHYL)-6-METHYLCYCLOHEXA
HETNAM   2 RH1 -2,5-DIENE-1,4-DIONE
FORMUL      RH1    C12 H14 N2 O3

RESIDUE   RH3      1
END   
HET    RH3              1
HETNAM     RH3 RHODIUM(III) ION
FORMUL      RH3    Rh1 3+

RESIDUE   RH9    228
CONECT      O69    1 C69
CONECT      C69    3 O69  N68  H69
CONECT      N68    3 C69  C78  C68
CONECT      C78    4 N68 H781 H782 H783
CONECT      C68    3 N68  C67  H68
CONECT      C67    3 C68  C66  H67
CONECT      C66    4 C67  C65 H661 H662
CONECT      C65    4 C66  O65  C64  H65
CONECT      O65    2 C65  C77
CONECT      C77    4 O65 H771 H772 H773
CONECT      C64    4 C65  C76  C63  H64
CONECT      C76    4 C64 H761 H762 H763
CONECT      C63    3 C64  O63  C62
CONECT      O63    1 C63
CONECT      C62    4 C63  C61 H621 H622
CONECT      C61    4 C62  C60 H611 H612
CONECT      C60    4 C61  C75  C59  H60
CONECT      C75    4 C60 H751 H752 H753
CONECT      C59    4 C60  O59  C58  H59
CONECT      O59    2 C59  C74
CONECT      C74    4 O59 H741 H742 H743
CONECT      C58    4 C59  C57 H581 H582
CONECT      C57    4 C58  O58  C56  H57
CONECT      O58    2 C57  C1
CONECT      C1     3 O58  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C31
CONECT      C31    4 O5  H311 H312 H313
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  C32
CONECT      C32    4 O11 H321 H322 H323
CONECT      C12    3 C11  N12  C13
CONECT      N12    2 C12  C14
CONECT      C13    3 C12  O13  H13
CONECT      O13    2 C13  C14
CONECT      C14    3 N12  O13  C15
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O16  C17  H16
CONECT      O16    2 C16  HB
CONECT      C17    4 C16  C33  C34  C18
CONECT      C33    4 C17 H331 H332 H333
CONECT      C34    4 C17 H341 H342 H343
CONECT      C56    4 C57  C73  C72  C55
CONECT      C73    4 C56 H731 H732 H733
CONECT      C72    4 C56 H721 H722 H723
CONECT      C55    4 C56  O55  C54  H55
CONECT      O55    2 C55  HC
CONECT      C54    4 C55  C53 H541 H542
CONECT      C53    3 C54  O52  N51
CONECT      O52    2 C53  C52
CONECT      C52    3 O52  C51  H52
CONECT      N51    2 C53  C51
CONECT      C51    3 C52  N51  C50
CONECT      C50    4 C51  O50  C49  H50
CONECT      O50    2 C50  C71
CONECT      C71    4 O50 H711 H712 H713
CONECT      C49    4 C50  C48 H491 H492
CONECT      C48    3 C49  C47  H48
CONECT      C47    3 C48  C46  H47
CONECT      C46    3 C47  C45  H46
CONECT      C45    3 C46  C44  H45
CONECT      C44    4 C45  O44  C43  H44
CONECT      O44    2 C44  C70
CONECT      C70    4 O44 H701 H702 H703
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  O42  C41  H42
CONECT      O42    2 C42  HD
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    3 C41  O40  O18
CONECT      O40    1 C40
CONECT      O18    2 C40  C18
CONECT      C18    4 C17  O18  C19  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  O20  C21  H20
CONECT      O20    2 C20  C35
CONECT      C35    4 O20 H351 H352 H353
CONECT      C21    4 C20  C36  C22  H21
CONECT      C36    4 C21 H361 H362 H363
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  O24  C25
CONECT      O24    1 C24
CONECT      C25    4 C24  C37  C26  H25
CONECT      C37    4 C25 H371 H372 H373
CONECT      C26    4 C25  O26  C27  H26
CONECT      O26    2 C26  C38
CONECT      C38    4 O26 H381 H382 H383
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  N29  H29
CONECT      N29    3 C29  C39  C30
CONECT      C39    4 N29 H391 H392 H393
CONECT      C30    3 N29  O30  H30
CONECT      O30    1 C30
CONECT      H69    1 C69
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
CONECT      H68    1 C68
CONECT      H67    1 C67
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H65    1 C65
CONECT      H64    1 C64
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT     H773    1 C77
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H60    1 C60
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT      H59    1 C59
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT      H57    1 C57
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HB     1 O16
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H18    1 C18
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT      H55    1 C55
CONECT      HC     1 O55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT      H52    1 C52
CONECT      H50    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H45    1 C45
CONECT      H44    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H703    1 C70
CONECT      H42    1 C42
CONECT      HD     1 O42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H30    1 C30
END   
HET    RH9            228
HETNAM     RH9 RHIZOPODIN
FORMUL      RH9    C78 H124 N4 O22

RESIDUE   RHA     28
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    RHA             28
HETNAM     RHA 6-DEOXY-MANNOSE-1'-PHOSPHATE
FORMUL      RHA    C6 H13 O8 P1

RESIDUE   RHB     64
CONECT      O2     2 C26  H30
CONECT      C26    3 O2   C19  O3
CONECT      C19    3 C26  C14  C18
CONECT      C14    3 C19  C15  C9
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C18  H3
CONECT      C18    3 C19  C17  H4
CONECT      C9     3 C14  C8   C2
CONECT      C8     3 C9   C13  C7
CONECT      C13    3 C8   C12  H5
CONECT      C12    3 C13  C11  H6
CONECT      C11    3 C12  N1   C10
CONECT      N1     3 C11  C35  C22
CONECT      C35    4 N1   C36  H7   H8
CONECT      C36    4 C35  H9   H10  H11
CONECT      C22    4 N1   C23  H12  H13
CONECT      C23    4 C22  H14  H15  H16
CONECT      C10    3 C11  C7   H17
CONECT      C7     3 C8   C10  O1
CONECT      O1     2 C7   C1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C9   C1   C3
CONECT      C6     3 C1   C5   H18
CONECT      C5     3 C6   C4   N2
CONECT      C4     3 C5   C3   H19
CONECT      C3     3 C2   C4   H31
CONECT      N2     3 C5   C24  C33
CONECT      C24    4 N2   C25  H20  H21
CONECT      C25    4 C24  H22  H23  H24
CONECT      C33    4 N2   C34  H25  H26
CONECT      C34    4 C33  H27  H28  H29
CONECT      O3     1 C26
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C13
CONECT      H6     1 C12
CONECT      H7     1 C35
CONECT      H8     1 C35
CONECT      H9     1 C36
CONECT      H10    1 C36
CONECT      H11    1 C36
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C23
CONECT      H15    1 C23
CONECT      H16    1 C23
CONECT      H17    1 C10
CONECT      H18    1 C6
CONECT      H19    1 C4
CONECT      H20    1 C24
CONECT      H21    1 C24
CONECT      H22    1 C25
CONECT      H23    1 C25
CONECT      H24    1 C25
CONECT      H25    1 C33
CONECT      H26    1 C33
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C34
CONECT      H30    1 O2
CONECT      H31    1 C3
END   
HET    RHB             64
HETNAM     RHB N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-yl
HETNAM   2 RHB idene]-N-ethylethanaminium
FORMUL      RHB    C28 H31 N2 O3 1+

RESIDUE   RHC     34
CONECT      C1     4 O1   C2   O4  HC11
CONECT      O1     2 C1  HO11
CONECT      C2     4 C1   O2   C3  HC21
CONECT      O2     2 C2  HO21
CONECT      C3     4 C2   O3   C4  HC31
CONECT      O3     2 C3  HO31
CONECT      C4     4 C3   O4   CE  HC41
CONECT      O4     2 C1   C4
CONECT      CE     4 C4   SD  HCE1 HCE2
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C   HCA1
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   SD  HCG1 HCG2
CONECT      SD     2 CE   CG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOX1
CONECT     HC11    1 C1
CONECT     HO11    1 O1
CONECT     HC21    1 C2
CONECT     HO21    1 O2
CONECT     HC31    1 C3
CONECT     HO31    1 O3
CONECT     HC41    1 C4
CONECT     HCE1    1 CE
CONECT     HCE2    1 CE
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HCA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HOX1    1 OXT
END   
HET    RHC             34
HETNAM     RHC 5-(3-AMINO-4,4-DIHYROXY-BUTYLSULFANYLMETHYL)-TETRAHYDRO
HETNAM   2 RHC -FURAN-2,3,4-TRIOL
FORMUL      RHC    C9 H17 N1 O6 S1

RESIDUE   RHD     25
CONECT      N1     4 RH  HN11 HN12 HN13
CONECT      N2     4 RH  HN21 HN22 HN23
CONECT      N3     4 RH  HN31 HN32 HN33
CONECT      N4     4 RH  HN41 HN42 HN43
CONECT      N5     4 RH  HN51 HN52 HN53
CONECT      N6     4 RH  HN61 HN62 HN63
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN43    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN53    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
END   
HET    RHD             25
HETNAM     RHD RHODIUM HEXAMINE ION
FORMUL      RHD    H18 N6 Rh1 3+

RESIDUE   RHE      7
CONECT      CL1    1 RE
CONECT      CL2    1 RE
CONECT      CL3    1 RE
CONECT      CL4    1 RE
CONECT      CL5    1 RE
CONECT      CL6    1 RE
END   
HET    RHE              7
HETSYN     RHE hexachlororhenate ion
HETNAM     RHE rhenium (IV) hexachloride
FORMUL      RHE    Cl6 Re1

RESIDUE   RHL     58
CONECT      C1     3 O1   C2   N5
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H1   H2
CONECT      C3     4 C2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   CA   H15  H16
CONECT      CA     4 C9   CB   H17  H18
CONECT      CB     4 CA   C01  H19  H20
CONECT      RH1    2 N4   N6
CONECT      N4     3 RH1  C11  C15
CONECT      N5     3 C1   C15  C16
CONECT      N6     3 RH1  C16  C20
CONECT      C11    3 N4   C12  H21
CONECT      C12    3 C11  C13  H22
CONECT      C13    3 C12  C14  H23
CONECT      C14    3 C13  C15  H24
CONECT      C15    3 N4   N5   C14
CONECT      C16    3 N5   N6   C17
CONECT      C17    3 C16  C18  H25
CONECT      C18    3 C17  C19  H26
CONECT      C19    3 C18  C20  H27
CONECT      C20    3 N6   C19  H28
CONECT      C01    4 CB   H29  H30  H31
CONECT      H1     1 C2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 CA
CONECT      H18    1 CA
CONECT      H19    1 CB
CONECT      H20    1 CB
CONECT      H21    1 C11
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C14
CONECT      H25    1 C17
CONECT      H26    1 C18
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C01
CONECT      H30    1 C01
CONECT      H31    1 C01
END   
HET    RHL             58
HETNAM     RHL [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium
FORMUL      RHL    C22 H31 N3 O1 Rh1

RESIDUE   RHM     56
CONECT      N1     3 C3   RH   HN1
CONECT      N12    3 C10  RH   H12
CONECT      C2     4 C3   H21  H22  H23
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 N12  C11  C9   H10
CONECT      C3     4 N1   C2   C4   H3
CONECT      C9     4 C10  N8   H91  H92
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   N8   H71  H72
CONECT      N13    2 RH   C24
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C22
CONECT      C24    3 N13  C25  C23
CONECT      C25    3 C24  C21  N14
CONECT      C27    3 C28  C26  H27
CONECT      C18    3 C17  C19  H18
CONECT      C28    3 C27  C29  H28
CONECT      C26    3 C27  C22  H26
CONECT      C21    3 C16  C20  C25
CONECT      C23    3 C24  C29  C22
CONECT      C29    3 C28  C23  H29
CONECT      C22    3 C20  C26  C23
CONECT      N8     3 C9   C7   RH
CONECT      N14    2 RH   C25
CONECT      HN1    1 N1
CONECT      H12    1 N12
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H27    1 C27
CONECT      H18    1 C18
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
END   
HET    RHM             56
HETSYN     RHM RH(ME2TRIEN)PHI
HETNAM     RHM DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENA
HETNAM   2 RHM NTHRENEQUINONE DIIMINE
FORMUL      RHM    C22 H27 N6 Rh1 2+

RESIDUE   RHN     29
CONECT      OAA    1 CAL
CONECT      OAB    1 CAP
CONECT      OAC    1 CAQ
CONECT      OAD    2 CAL HOAD
CONECT      OAE    2 CAN HOAE
CONECT      OAF    2 CAO HOAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAN  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAM  CAO  HAJ
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 OAA  OAD  CAM
CONECT      CAM    3 CAJ  CAK  CAL
CONECT      CAN    3 OAE  CAH  CAT
CONECT      CAO    3 OAF  CAJ  CAU
CONECT      CAP    3 OAB  CAR  CAS
CONECT      CAQ    3 OAC  CAT  CAU
CONECT      CAR    3 CAI  CAP  CAT
CONECT      CAS    3 CAK  CAP  CAU
CONECT      CAT    3 CAN  CAQ  CAR
CONECT      CAU    3 CAO  CAQ  CAS
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    RHN             29
HETSYN     RHN Rhein; Rhubarb Yellow
HETNAM     RHN 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carbo
HETNAM   2 RHN xylic acid
FORMUL      RHN    C15 H8 O6

RESIDUE   RHO     61
CONECT      C      3 C1   C5   N
CONECT      C1     3 C    C2   HC1
CONECT      C2     3 C1   C3   OH1
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C    C4   HC5
CONECT      N      3 C    C6   C7
CONECT      C6     4 N   HC61 HC62 HC63
CONECT      C7     4 N   HC71 HC72 HC73
CONECT      OH1    2 C2   C9
CONECT      C8     3 C3   C14  C17
CONECT      C9     3 OH1  C10  C14
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13 H12C
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C8   C9   C13
CONECT      N1     3 C11  C15  C16
CONECT      C15    4 N1  H151 H152 H153
CONECT      C16    4 N1  H161 H162 H163
CONECT      C17    3 C8   C18  C22
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21  N2
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 C17  C21 H22C
CONECT      C23    3 C18  OH2  OH3
CONECT      OH2    1 C23
CONECT      OH3    2 C23  HO3
CONECT      N2     3 C20  C24  C27
CONECT      C24    3 N2   OH4  C25
CONECT      OH4    1 C24
CONECT      C25    3 C24  C26 H25C
CONECT      C26    3 C25  C27 H26C
CONECT      C27    3 N2   C26  OH5
CONECT      OH5    1 C27
CONECT      HC1    1 C1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     H10C    1 C10
CONECT     H12C    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H19C    1 C19
CONECT     H21C    1 C21
CONECT     H22C    1 C22
CONECT      HO3    1 OH3
CONECT     H25C    1 C25
CONECT     H26C    1 C26
END   
HET    RHO             61
HETSYN     RHO TMR
HETNAM     RHO TETRAMETHYLRHODAMINE-5-MALEIMIDE
FORMUL      RHO    C28 H25 N3 O5

RESIDUE   RHP     27
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   O6
CONECT      O6     2 C6   HO6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
END   
HET    RHP             27
HETSYN     RHP 5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RHP (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL
FORMUL      RHP    C12 H13 N1 O1

RESIDUE   RHQ     64
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C21
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C1   C5   H61
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C10
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C2   C8   C14
CONECT      C10    3 C7   C11 H101
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C8   C12 H131
CONECT      N1     3 C11  C22 HN11
CONECT      C14    3 C9   C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18  C26
CONECT      C20    4 C12 H201 H202 H203
CONECT      C21    4 C4  H211 H212 H213
CONECT      C22    4 N1   C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      N2     3 C5   C24 HN21
CONECT      C24    4 N2   C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    3 C19  O27  O2
CONECT      O27    1 C26
CONECT      O2     2 C26  C28
CONECT      C28    4 O2   C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      H31    1 C3
CONECT      H61    1 C6
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     HN11    1 N1
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN21    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    RHQ             64
HETNAM     RHQ RHODAMINE 6G
FORMUL      RHQ    C28 H31 N2 O3 1+

RESIDUE   RHS     43
CONECT      N'     3 C'  HN'1 HN'2
CONECT      C'     3 N'   O'   C2'
CONECT      O'     1 C'
CONECT      C2'    4 C'   CT1  C1'  H2'
CONECT      CT1    4 C2'  CT2  CT3  CT4
CONECT      CT2    4 CT1 HT21 HT22 HT23
CONECT      CT3    4 CT1 HT31 HT32 HT33
CONECT      CT4    4 CT1 HT41 HT42 HT43
CONECT      C1'    4 C2'  C   H1'1 H1'2
CONECT      C      3 C1'  O    N
CONECT      O      1 C
CONECT      N      3 C    C3   HN
CONECT      C3     4 N    C4   C2   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   H51  H52  H53
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   H11  H12  H13
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
CONECT      H2'    1 C2'
CONECT     HT21    1 CT2
CONECT     HT22    1 CT2
CONECT     HT23    1 CT2
CONECT     HT31    1 CT3
CONECT     HT32    1 CT3
CONECT     HT33    1 CT3
CONECT     HT41    1 CT4
CONECT     HT42    1 CT4
CONECT     HT43    1 CT4
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    RHS             43
HETNAM     RHS 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN
FORMUL      RHS    C13 H26 N2 O2

RESIDUE   RHX     48
CONECT      C13    4 C12  C21  N2   H13
CONECT      C12    4 C13  O2  H121 H122
CONECT      C11    3 C6   O2   N2
CONECT      C9     4 C8   N1   C17  H9
CONECT      C1     3 C2   C6   RH1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C8     4 C9   O1   H81  H82
CONECT      C7     3 C2   N1   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C11  C1   C5
CONECT      RH1    3 C1   N2   N1
CONECT      O2     2 C12  C11
CONECT      C21    3 C13  C62  C58
CONECT      C62    3 C21  C61  H62
CONECT      C61    3 C62  C60  H61
CONECT      C60    3 C61  C59  H60
CONECT      C59    3 C60  C58  H59
CONECT      C58    3 C21  C59  H58
CONECT      N2     3 C13  C11  RH1
CONECT      N1     3 C9   C7   RH1
CONECT      O1     2 C8   C7
CONECT      C17    3 C9   C51  C47
CONECT      C51    3 C17  C50  H51
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C50  C48  H49
CONECT      C48    3 C49  C47  H48
CONECT      C47    3 C17  C48  H47
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C62
CONECT      H61    1 C61
CONECT      H60    1 C60
CONECT      H59    1 C59
CONECT      H58    1 C58
CONECT      H51    1 C51
CONECT      H50    1 C50
CONECT      H49    1 C49
CONECT      H48    1 C48
CONECT      H47    1 C47
END   
HET    RHX             48
HETSYN     RHX [2,6-BIS(4-PHENYL-4,5-DIHYDRO-1,3-OXAZOL-2-YL-KAPPAN)PH
HETSYN   2 RHX ENYL-KAPPAC~1~]RHODIUM(3+)
HETNAM     RHX [2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III)
FORMUL      RHX    C24 H19 N2 O2 Rh1

RESIDUE   RI2     30
CONECT      P      4 O5   O1P  O2P  O3P
CONECT      C1     4 O1   C2   O4   H1
CONECT      O1     2 C1   PA
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C1   C4
CONECT      C5     4 C4   O5   H5   H5A
CONECT      O5     2 P    C5
CONECT      PA     4 O1   O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O1P    1 P
CONECT      O2A    1 PA
CONECT      O2P    2 P   HO2P
CONECT      O3A    2 PA  HO3A
CONECT      O3P    2 P   HO3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT     HO1A    1 O1A
xxCONECT     HO2P    1 O2P
xxCONECT     HO3A    1 O3A
xxCONECT     HO3P    1 O3P
END   
HET    RI2             30
HETNAM     RI2 1,5-di-O-phosphono-alpha-D-ribofuranose
FORMUL      RI2    C5 H12 O11 P2

RESIDUE   RI5     37
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C04
CONECT      C03    3 C02  H03 H03A
CONECT      C04    4 C02  C05  C09  H04
CONECT      C05    4 C04  C06  O12  H05
CONECT      C06    4 C05  C07  O19  H06
CONECT      C07    4 C06  C08  C15  C21
CONECT      C08    4 C07  C09  C13  O20
CONECT      C09    4 C04  C08  C10  H09
CONECT      C10    3 C09  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C05  C10
CONECT      C13    4 C08  C14  H13 H13A
CONECT      C14    4 C13  C15  O16  H14
CONECT      C15    4 C07  C14  O16  C17
CONECT      O16    2 C14  C15
CONECT      C17    3 C15  O18  O19
CONECT      O18    1 C17
CONECT      O19    2 C06  C17
CONECT      O20    2 C08 HO20
CONECT      C21    4 C07  H21 H21A H21B
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    RI5             37
HETSYN     RI5 PICROTOXIN
HETNAM     RI5 (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(
HETNAM   2 RI5 prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclop
HETNAM   3 RI5 enta[ij]cyclopropa[a]azulene-4,8(3H)-dione
FORMUL      RI5    C15 H16 O6

RESIDUE   RI8     43
CONECT      C1     3 N2   N6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   N10
CONECT      C4     3 C3   C5   S7
CONECT      C5     3 C4   N6   C9
CONECT      N6     2 C1   C5
CONECT      S7     2 C4   C8
CONECT      C8     3 S7   C9   H8
CONECT      C9     3 C5   C8   C11
CONECT      N10    3 C3  HN10 HN1A
CONECT      C11    3 C9   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14 HN13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  F21
CONECT      C16    3 C15  C17  N20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  F22
CONECT      N20    3 C16  S23 HN20
CONECT      F21    1 C15
CONECT      F22    1 C19
CONECT      S23    4 N20  O24  O25  C26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      C26    4 S23  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT     HN13    1 N13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    RI8             43
HETNAM     RI8 4-amino-N-{2,6-difluoro-3-[(propylsulfonyl)amino]phenyl
HETNAM   2 RI8 }thieno[3,2-d]pyrimidine-7-carboxamide
FORMUL      RI8    C16 H15 F2 N5 O3 S2

RESIDUE   RI9     49
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   N11
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   C9
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N7   H6
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   C9   N10
CONECT      C9     3 C4   C8   H9
CONECT      N10    3 C8   C27 HN10
CONECT      N11    3 C2   C12 HN11
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  F19
CONECT      C14    3 C13  C15  N20
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  F18
CONECT      F18    1 C17
CONECT      F19    1 C13
CONECT      N20    3 C14  S21 HN20
CONECT      S21    4 N20  C22  O23  O24
CONECT      C22    4 S21  C25  H22 H22A
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    4 C22  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 N10  C28  H27 H27A
CONECT      C28    4 C27  O29  H28 H28A
CONECT      O29    2 C28 HO29
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO29    1 O29
END   
HET    RI9             49
HETNAM     RI9 N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin
HETNAM   2 RI9 -4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
FORMUL      RI9    C16 H20 F2 N6 O4 S1

RESIDUE   RIA     59
CONECT      P      4 OP1  OP2  OP3  O5A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5A    2 P    C5A
CONECT      C5A    4 O5A  C4A  H5' H5''
CONECT      C4A    4 C5A  O4'  C3A  H4A
CONECT      O4'    2 C4A  C1A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A  C1'
CONECT      C1A    4 O4'  C2A  N9   H1A
CONECT      N9     3 C1A  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1'    4 O2A  O1'  C2'  H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'  HO'2
CONECT      O3X    2 P'  HO'3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5A
CONECT     H5''    1 C5A
CONECT      H4A    1 C4A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO'2    1 O2X
xxCONECT     HO'3    1 O3X
END   
HET    RIA             59
HETNAM     RIA 2'-O-[(5'-PHOSPHO)RIBOSYL]ADENOSINE-5'-MONOPHOSPHATE
FORMUL      RIA    C15 H23 N5 O14 P2

RESIDUE   RIB     20
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  O1'  H1'
CONECT      O1'    2 C1' HO1'
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT     HO1'    1 O1'
END   
HET    RIB             20
HETNAM     RIB RIBOSE
FORMUL      RIB    C5 H10 O5

RESIDUE   RIC     43
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1Q
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      PN     4 OP1  OP2  OP3  O6Q
CONECT      OP1    1 PN
CONECT      OP2    2 PN  HOP2
CONECT      OP3    2 PN  HOP3
CONECT      O6Q    2 PN   C5Q
CONECT      C5Q    4 O6Q  C4Q HC51 HC52
CONECT      C4Q    4 C5Q  O5Q  C3Q HC4Q
CONECT      O5Q    2 C4Q  C1Q
CONECT      C3Q    4 C4Q  O3Q  C2Q HC3Q
CONECT      O3Q    2 C3Q HO3Q
CONECT      C2Q    4 C3Q  O2Q  C1Q HC2Q
CONECT      O2Q    2 C2Q HO2Q
CONECT      C1Q    4 N1   O5Q  C2Q H1Q1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HC51    1 C5Q
CONECT     HC52    1 C5Q
CONECT     HC4Q    1 C4Q
CONECT     HC3Q    1 C3Q
CONECT     HO3Q    1 O3Q
CONECT     HC2Q    1 C2Q
CONECT     HO2Q    1 O2Q
CONECT     H1Q1    1 C1Q
END   
HET    RIC             43
HETNAM     RIC PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-Y
HETNAM   2 RIC L)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER
FORMUL      RIC    C14 H19 N2 O7 P1

RESIDUE   RID     78
CONECT      N1     3 C5   C7   C12
CONECT      N3     3 C17  C26  S1
CONECT      C5     3 N1   C1   C27
CONECT      C6     4 C13  C12  C14  H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C30  C18  H15
CONECT      C17    4 N3   C20  H17 H17A
CONECT      C20    4 C17  O1   H20 H20A
CONECT      C21    3 C24  C27  H21
CONECT      C22    3 C28  C25  H22
CONECT      C24    3 C21  C30  H24
CONECT      C26    4 N3   C23  H26 H26A
CONECT      C28    3 C22  C19  H28
CONECT      O5     1 S1
CONECT      S1     4 N3   O5   O2   C2
CONECT      O2     1 S1
CONECT      C23    4 C26  O1   H23 H23A
CONECT      O1     2 C20  C23
CONECT      C2     3 S1   C1   C12
CONECT      C1     3 C5   C2   C31
CONECT      C31    3 C1   C25  C16
CONECT      C25    3 C22  C31  H25
CONECT      C19    3 C28  C16  H19
CONECT      C16    3 C31  C19  H16
CONECT      C12    3 N1   C6   C2
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C27    3 C5   C21  C18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      C18    3 C15  C27  H18
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O7   O6
CONECT      O7     1 C36
CONECT      O6     2 C36  HO6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO6    1 O6
END   
HET    RID             78
HETNAM     RID (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morp
HETNAM   2 RID holin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydr
HETNAM   3 RID oxyheptanoic acid
FORMUL      RID    C30 H37 F1 N2 O7 S1

RESIDUE   RIE     74
CONECT      N3     3 C4   C27  N4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C2
CONECT      C6     4 C5   C13  C12  H6
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C13    4 C6   H13 H13A H13B
CONECT      C15    3 C18  C30  H15
CONECT      C17    3 C20  C32  H17
CONECT      C20    3 C17  C29  H20
CONECT      C21    3 C24  C27  H21
CONECT      C24    3 C21  C30  H24
CONECT      C26    3 C32  C23  H26
CONECT      O2     1 C3
CONECT      C3     3 O2   N2   C2
CONECT      N2     3 C3   C1   C14
CONECT      C1     4 N2   C16  C32  H1
CONECT      C16    4 C1   H16 H16A H16B
CONECT      C32    3 C17  C26  C1
CONECT      C23    3 C26  C29  H23
CONECT      C29    3 C20  C23  H29
CONECT      C14    4 N2   H14 H14A H14B
CONECT      C2     3 C5   C3   N4
CONECT      C12    4 C6   H12 H12A H12B
CONECT      C27    3 N3   C21  C18
CONECT      C18    3 C15  C27  H18
CONECT      C30    3 C15  C24  F1
CONECT      F1     1 C30
CONECT      N4     2 N3   C2
CONECT      C9     4 C8   C10  O4   H9
CONECT      O4     2 C9   HO4
CONECT      C11    4 C10  O3   C35  H11
CONECT      O3     2 C11  HO3
CONECT      C35    4 C11  C36  H35 H35A
CONECT      C36    3 C35  O6   O7
CONECT      O6     1 C36
CONECT      O7     2 C36  HO7
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H1     1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      HO3    1 O3
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      HO7    1 O7
END   
HET    RIE             74
HETNAM     RIE (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{meth
HETNAM   2 RIE yl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-d
HETNAM   3 RIE ihydroxyheptanoic acid
FORMUL      RIE    C29 H36 F1 N3 O5

RESIDUE   RIF    132
CONECT      C1     3 C12  C43  O1
CONECT      C2     4 C38  C39  C43  HC2
CONECT      C3     3 C4   C39  O4
CONECT      C4     4 C3   C5   O3   O5
CONECT      C5     4 C4  HC51 HC52 HC53
CONECT      C6     4 C41 HC61 HC62 HC63
CONECT      C7     3 C8   N4   O16
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C13  H11
CONECT      C12    3 C1   C23  N4
CONECT      C13    4 C11  C14  C31  H13
CONECT      C14    4 C13  C15  O10  H14
CONECT      C15    4 C14  C16  C32  H15
CONECT      C16    4 C15  C17  O9   H16
CONECT      C17    4 C16  C18  C33  H17
CONECT      C18    4 C17  C19  O7   H18
CONECT      C19    4 C18  C20  C34  H19
CONECT      C20    4 C19  C21  O6   H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  O5   H22
CONECT      C23    3 C12  C38  N2
CONECT      C24    4 C8  H241 H242 H243
CONECT      C26    4 C27  N2  H261 H262
CONECT      C27    4 C26  O18 H271 H272
CONECT      C28    4 C29  O18 H281 H282
CONECT      C29    4 C28  N2  H291 H292
CONECT      C31    4 C13 H311 H312 H313
CONECT      C32    4 C15 H321 H322 H323
CONECT      C33    4 C17 H331 H332 H333
CONECT      C34    4 C19 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35  O19 H361 H362
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    3 C2   C23  O17
CONECT      C39    3 C2   C3   C40
CONECT      C40    3 C39  C41  O3
CONECT      C41    3 C6   C40  C42
CONECT      C42    3 C41  C43  O2
CONECT      C43    4 C1   C2   C42  H43
CONECT      N2     3 C23  C26  C29
CONECT      N4     3 C7   C12  HN4
CONECT      O1     2 C1   HO1
CONECT      O2     2 C42  HO2
CONECT      O3     2 C4   C40
CONECT      O4     1 C3
CONECT      O5     2 C4   C22
CONECT      O6     2 C20  C37
CONECT      O7     2 C18  C35
CONECT      O8     1 C35
CONECT      O9     2 C16  HO9
CONECT      O10    2 C14 H10O
CONECT      O16    1 C7
CONECT      O17    2 C38 H17O
CONECT      O18    2 C27  C28
CONECT      C44    3 C45  O19  O20
CONECT      C45    4 C44  C54 H451 H452
CONECT      O19    2 C36  C44
CONECT      O20    1 C44
CONECT      N6     3 C50  C51  C52
CONECT      C50    4 N6  H501 H502 H503
CONECT      C51    3 N6   C53  H51
CONECT      C52    3 N6   C54  H52
CONECT      C53    3 C51  C55  H53
CONECT      C54    3 C45  C52  C55
CONECT      C55    4 C53  C54  H55 H551
CONECT      HC2    1 C2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC53    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H43    1 C43
CONECT      HN4    1 N4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT     H10O    1 O10
CONECT     H17O    1 O17
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H55    1 C55
CONECT     H551    1 C55
END   
HET    RIF            132
HETNAM     RIF RIFAMYCIN CGP 4832
FORMUL      RIF    C49 H65 N3 O15

RESIDUE   RIL     41
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C5   H2
CONECT      C5     4 C2   C7   H51  H52
CONECT      C7     4 C5   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  P16 H131 H132
CONECT      P16    4 C13  O20  O21  O1
CONECT      O20    1 P16
CONECT      O21    2 P16  C23
CONECT      C23    4 O21  C24 H231 H232
CONECT      C24    4 C23  C27  O28  H24
CONECT      C27    4 C24  O31 H271 H272
CONECT      O28    2 C24  C30
CONECT      C30    4 O28  O31  C34  C38
CONECT      O31    2 C27  C30
CONECT      C34    4 C30 H341 H342 H343
CONECT      C38    4 C30 H381 H382 H383
CONECT      O1     2 P16  HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
xxCONECT      HO1    1 O1
END   
HET    RIL             41
HETSYN     RIL O-[(R)-1,2,-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOS
HETSYN   2 RIL PHONATE, O-[(R)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     RIL [(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE
HETNAM   2 RIL X-5-ENYLPHOSPHONATE
FORMUL      RIL    C12 H23 O5 P1

RESIDUE   RIM     34
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   NC   CD   HB
CONECT      NC     3 CB  HNC1 HNC2
CONECT      CD     4 CB   CE1  CE2  CE3
CONECT      CE1    4 CD   CF1 HE11 HE12
CONECT      CE2    4 CD   CF2 HE21 HE22
CONECT      CE3    4 CD   CF3 HE31 HE32
CONECT      CF1    4 CE1  CG1  CG3  HF1
CONECT      CF2    4 CE2  CG1  CG2  HF2
CONECT      CF3    4 CE3  CG2  CG3  HF3
CONECT      CG1    4 CF1  CF2 HG11 HG12
CONECT      CG2    4 CF2  CF3 HG21 HG22
CONECT      CG3    4 CF1  CF3 HG31 HG32
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB     1 CB
CONECT     HNC1    1 NC
CONECT     HNC2    1 NC
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT      HF1    1 CF1
CONECT      HF2    1 CF2
CONECT      HF3    1 CF3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
END   
HET    RIM             34
HETSYN     RIM 1-(1-ADAMANTYL)ETHANAMINE
HETNAM     RIM RIMANTADINE
FORMUL      RIM    C12 H21 N1

RESIDUE   RIN     39
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   CZ   HE1  HE2
CONECT      CZ     4 CE   C5   HZ1  HZ2
CONECT      C5     4 CZ   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1   C    HN1
CONECT      C      3 CA   N1   O
CONECT      O      1 C
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 CZ
CONECT      HZ2    1 CZ
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HN1    1 N1
END   
HET    RIN             39
HETNAM     RIN 3-AMINO-AZACYCLOTRIDECAN-2-ONE
FORMUL      RIN    C12 H24 N2 O1

RESIDUE   RIO     65
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   H1   H1A
CONECT      C2     4 C1   O2   C17  H2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   O3   C16  H3
CONECT      O3     2 C3   C4
CONECT      C4     4 O3   C5   C9   H4
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   N1   C7   H6
CONECT      N1     3 C6   HN1 HN1A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N2   C9   H8
CONECT      N2     3 C8   HN2 HN2A
CONECT      C9     4 C4   C8   O5   H9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   O6   C15  H10
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12  C13  H11
CONECT      C12    4 C11  N3   H12 H12A
CONECT      N3     3 C12  HN3 HN3A
CONECT      C13    4 C11  O7   C14  H13
CONECT      O7     2 C13  HO7
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  HO8
CONECT      C15    4 C10  C14  N4   H15
CONECT      N4     3 C15  HN4 HN4A
CONECT      C16    4 C3   O9   C17  H16
CONECT      O9     2 C16  HO9
CONECT      C17    4 C2   C16  O10  H17
CONECT      O10    2 C17 HO10
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H13    1 C13
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      HO8    1 O8
CONECT      H15    1 C15
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H16    1 C16
CONECT      HO9    1 O9
CONECT      H17    1 C17
CONECT     HO10    1 O10
END   
HET    RIO             65
HETSYN     RIO 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5
HETSYN   2 RIO -HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCL
HETSYN   3 RIO OHEXYLOXY]-TETRAHYDRO-PYRAN-3,4-DIOL; (1R,2R,3S,4R,6S)-
HETSYN   4 RIO 4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cycloh
HETSYN   5 RIO exyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
HETNAM     RIO RIBOSTAMYCIN
FORMUL      RIO    C17 H34 N4 O10

RESIDUE   RIP     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RIP             20
HETNAM     RIP RIBOSE(PYRANOSE FORM)
FORMUL      RIP    C5 H10 O5

RESIDUE   RIS     28
CONECT      O12    2 P9   H12
CONECT      P9     4 O12  O11  O10  C8
CONECT      O11    1 P9
CONECT      O10    2 P9   HO1
CONECT      C8     4 P9   O13  P14  C7
CONECT      O13    2 C8   H13
CONECT      P14    4 C8   O16  O15  O17
CONECT      O16    2 P14  H16
CONECT      O15    2 P14  H15
CONECT      O17    1 P14
CONECT      C7     4 C8   C2  HC71 HC72
CONECT      C2     3 C7   C1   C3
CONECT      C1     3 C2   C6   HC1
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   N4   HC5
CONECT      N4     2 C5   C3
CONECT      C3     3 C2   N4   HC3
xxCONECT      H12    1 O12
CONECT      H13    1 O13
xxCONECT      H16    1 O16
xxCONECT      H15    1 O15
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC3    1 C3
xxCONECT      HO1    1 O10
END   
HET    RIS             28
HETNAM     RIS 1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-PHOSPHONIC ACID
FORMUL      RIS    C7 H11 N1 O7 P2

RESIDUE   RIT     98
CONECT      C1     3 C2   N5   H1
CONECT      C2     3 C1   S3   C6
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   H4
CONECT      N5     2 C1   C4
CONECT      C6     4 C2   O7   H61 H62A
CONECT      O7     2 C6   C10
CONECT      C10    3 O7   O24  N11
CONECT      O24    1 C10
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C26  H12
CONECT      C13    4 C12  C14  O41  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C44  N58  H15
CONECT      C26    4 C12  C28 H261 H262
CONECT      C28    3 C26  C31  C35
CONECT      C31    3 C28  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O41    2 C13  HO4
CONECT      C44    4 C15  C45 H441 H442
CONECT      C45    3 C44  C48  C52
CONECT      C48    3 C45  C49  H48
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  C51  H50
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C45  C51  H52
CONECT      N58    3 C15  C18  H58
CONECT      N20    3 C19  C21  H20
CONECT      C19    4 N20  C18  C62  H19
CONECT      C18    3 N58  C19  O61
CONECT      O61    1 C18
CONECT      C62    4 C19  C64  C68  H62
CONECT      C64    4 C62 H641 H642 H643
CONECT      C68    4 C62 H681 H682 H683
CONECT      C21    3 N20  N74  O76
CONECT      N74    3 C21  C75  C95
CONECT      C75    4 N74  C77 H751 H752
CONECT      O76    1 C21
CONECT      C77    3 C75  C80  N83
CONECT      C80    3 C77  S81  H80
CONECT      S81    2 C80  C82
CONECT      C82    3 S81  N83  C85
CONECT      N83    2 C77  C82
CONECT      C85    4 C82  C86  C90  H85
CONECT      C86    4 C85 H861 H862 H863
CONECT      C90    4 C85 H901 H902 H903
CONECT      C95    4 N74 H951 H952 H953
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT     H62A    1 C6
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      HO4    1 O41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H58    1 N58
CONECT      H20    1 N20
CONECT      H19    1 C19
CONECT      H62    1 C62
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H643    1 C64
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT      H80    1 C80
CONECT      H85    1 C85
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT     H863    1 C86
CONECT     H901    1 C90
CONECT     H902    1 C90
CONECT     H903    1 C90
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
END   
HET    RIT             98
HETSYN     RIT A-84538
HETNAM     RIT RITONAVIR
FORMUL      RIT    C37 H48 N6 O5 S2

RESIDUE   RIV     47
CONECT      C1     4 N2   C3  H11C H12C
CONECT      N2     3 C1   C4   C12
CONECT      C3     4 C1   O5  H31C H32C
CONECT      C4     3 N2   C6   O13
CONECT      O5     2 C3   C6
CONECT      C6     4 C4   O5  H61C H62C
CONECT      C7     3 C8   C9   N14
CONECT      C8     3 C7   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C12  H10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 N2   C10  C11
CONECT      O13    1 C4
CONECT      N14    3 C7   C15  C16
CONECT      C15    3 N14  O17  O19
CONECT      C16    4 N14  C18 H161 H162
CONECT      O17    2 C15  C18
CONECT      C18    4 C16  O17  C20  H18
CONECT      O19    1 C15
CONECT      C20    4 C18  N21 H201 H202
CONECT      N21    3 C20  C22  H21
CONECT      C22    3 N21  C25  O28
CONECT      S23    2 C24  C25
CONECT      C24    3 S23  C26  CL
CONECT      C25    3 C22  S23  C27
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C25  C26  H27
CONECT      O28    1 C22
CONECT      CL     1 C24
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    RIV             47
HETSYN     RIV Rivaroxaban
HETNAM     RIV 5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)pheny
HETNAM   2 RIV l]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
FORMUL      RIV    C19 H18 Cl1 N3 O5 S1

RESIDUE   RJ1     27
CONECT      C1     3 C2   C6   C8
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL7
CONECT      C5     3 C4   C6   N12
CONECT      C6     3 C1   C5   H6
CONECT      CL7    1 C4
CONECT      C8     4 C1   F9   F10  F11
CONECT      F9     1 C8
CONECT      F10    1 C8
CONECT      F11    1 C8
CONECT      N12    3 C5   C13 HN12
CONECT      C13    3 N12  N14  N17
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  N16  N18
CONECT      N16    3 C15 HN16 HN1A
CONECT      N17    2 C13 HN17
CONECT      N18    2 C15 HN18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT     HN12    1 N12
CONECT     HN14    1 N14
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HN17    1 N17
CONECT     HN18    1 N18
END   
HET    RJ1             27
HETSYN     RJ1 2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-c
HETSYN   2 RJ1 hloro-4-(trifluoromethyl)benzene
HETNAM     RJ1 N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimid
HETNAM   2 RJ1 ic diamide
FORMUL      RJ1    C9 H9 Cl1 F3 N5

RESIDUE   RJ6     32
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N11
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      O9     2 C3   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      N11    3 C5   C12 HN11
CONECT      C12    3 N11  N13  N16
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  N15  N17
CONECT      N15    3 C14 HN15 HN1A
CONECT      N16    2 C12 HN16
CONECT      N17    2 C14 HN17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT     HN13    1 N13
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT     HN16    1 N16
CONECT     HN17    1 N17
END   
HET    RJ6             32
HETSYN     RJ6 {[(3,5-dimethoxyanilino)(imino)methyl]amino}methanimida
HETSYN   2 RJ6 mide
HETNAM     RJ6 N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
FORMUL      RJ6    C10 H15 N5 O2

RESIDUE   RJA     78
CONECT      C1     3 O1   C2   O1'
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C5   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C16  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      O4     2 C19  HO4
CONECT      C5     4 O2   C4   C6   H5
CONECT      O5     2 C17  C21
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C25
CONECT      C9     3 C8   C10  H9
CONECT      O1'    1 C1
CONECT      C10    4 C9   C11  C26  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 O3   C15  C17  H16
CONECT      C17    4 O5   C16  C18  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 O4   C18  C20  H19
CONECT      C20    4 C19  C21  C28  H20
CONECT      C21    4 O5   C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C8   H25 H25A H25B
CONECT      C26    4 C10  H26 H26A H26B
CONECT      C27    4 C12  H27 H27A H27B
CONECT      C28    4 C20  H28 H28A H28B
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    RJA             78
HETNAM     RJA Ratjadone A, bound form
FORMUL      RJA    C28 H44 O6

RESIDUE   RJP     40
CONECT      OAA    1 CAQ
CONECT      OAB    2 CAR HOAB
CONECT      OAC    1 CAR
CONECT      OAD    2 CAU HOAD
CONECT      OAE    1 CAV
CONECT      OAF    2 CAW HOAF
CONECT      CAG    4 CAH  CAQ  HAG HAGA
CONECT      CAH    4 CAG  CAS  HAH HAHA
CONECT      CAI    3 CAS  CAW  HAI
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAM    3 CAK  CAT  HAM
CONECT      CAN    3 CAL  CAT  HAN
CONECT      CAO    4 CAU  CAW  HAO HAOA
CONECT      NAP    3 CAQ  CAT HNAP
CONECT      CAQ    3 OAA  CAG  NAP
CONECT      CAR    3 OAB  OAC  CAW
CONECT      CAS    3 CAH  CAI  CAV
CONECT      CAT    3 CAM  CAN  NAP
CONECT      CAU    4 OAD  CAO  CAV  HAU
CONECT      CAV    3 OAE  CAS  CAU
CONECT      CAW    4 OAF  CAI  CAO  CAR
CONECT     HOAB    1 OAB
CONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT      HAU    1 CAU
END   
HET    RJP             40
HETNAM     RJP (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)pro
HETNAM   2 RJP pyl]cyclohex-2-ene-1-carboxylic acid
FORMUL      RJP    C16 H17 N1 O6

RESIDUE   RKA     60
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C6
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 C1   N4   C12
CONECT      C6     3 C3   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N27
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C5   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N18    3 C15  C19 HN18
CONECT      C19    3 N18  N20  C21
CONECT      N20    2 C19 HN20
CONECT      C21    3 C19  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C9   C28 HN27
CONECT      C28    3 N27  N29  C30
CONECT      N29    2 C28 HN29
CONECT      C30    3 C28  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN18    1 N18
CONECT     HN20    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    RKA             60
HETNAM     RKA N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARB
HETNAM   2 RKA OXIMIDAMIDE
FORMUL      RKA    C30 H25 N5

RESIDUE   RKD     39
CONECT      N1     4 C2   HN1 HN1A HN1B
CONECT      C2     4 N1   C60  H2   H2A
CONECT      C4     3 C5   C10  C60
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      O7     2 C60  HO7
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C12  C16  C60
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  N20
CONECT      N20    3 N19  C21 HN20
CONECT      C21    3 C17  N20  H21
CONECT      C60    4 C2   C4   O7   C11
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT     HN1B    1 N1
CONECT     HN20    1 N20
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H21    1 C21
END   
HET    RKD             39
HETSYN     RKD (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)P
HETSYN   2 RKD HENYL)ETHAN-1-OL
HETNAM     RKD (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl
HETNAM   2 RKD )phenyl]ethanaminium
FORMUL      RKD    C17 H17 Cl1 N3 O1 1+

RESIDUE   RKE     32
CONECT      CAA    3 CAB  CAC  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAE    3 CAC  CAF  CAL
CONECT      CAF    3 CAD  CAE CLAP
CONECT      CAG    3 CAH  CAL  OAO
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAE  CAG  CAK  NAN
CONECT      CAM    4 NAN  HAM HAMA HAMB
CONECT      NAN    3 CAL  CAM HNAN
CONECT      OAO    1 CAG
CONECT     CLAP    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT     HNAN    1 NAN
END   
HET    RKE             32
HETSYN     RKE (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
HETNAM     RKE (R)-ketamine
FORMUL      RKE    C13 H16 Cl1 N1 O1

RESIDUE   RKL     73
CONECT      C1     3 N2   C5   C10
CONECT      N1     3 RU   C10  C12
CONECT      C2     3 N2   C3   H2
CONECT      N2     3 RU   C1   C2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C6   C15
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C7   C13
CONECT      C5     3 C1   C4   C6
CONECT      N5     3 RU   C19  C20
CONECT      C6     3 N3   C5   C7
CONECT      N6     2 C21  C22
CONECT      C7     3 N4   C6   C8
CONECT      N7     2 C25  C27
CONECT      C8     3 C7   C9   C10
CONECT      N8     3 RU   C26  C28
CONECT      C9     3 C8   C11  H9
CONECT      N9     3 RU   C29  C30
CONECT      C10    3 C1   N1   C8
CONECT      N10    2 C31  C32
CONECT      C11    3 C9   C12  H11
CONECT      N11    2 C35  C37
CONECT      C12    3 N1   C11  H12
CONECT      N12    3 RU   C36  C38
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  C18  H14
CONECT      C15    3 N3   C13  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 N5   C22  C26
CONECT      C20    3 N5   C21  H20
CONECT      C21    3 N6   C20  H21
CONECT      C22    3 N6   C19  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N7   C24  C26
CONECT      C26    3 N8   C19  C25
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 N8   C27  H28
CONECT      C29    3 N9   C32  C36
CONECT      C30    3 N9   C31  H30
CONECT      C31    3 N10  C30  H31
CONECT      C32    3 N10  C29  C33
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 N11  C34  C36
CONECT      C36    3 N12  C29  C35
CONECT      C37    3 N11  C38  H37
CONECT      C38    3 N12  C37  H38
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    RKL             73
HETNAM     RKL Ru(tap)2(dppz) complex
FORMUL      RKL    C38 H22 N12 Ru1 2+

RESIDUE   RKP     77
CONECT      C1     3 N2   C5   C10
CONECT      N1     3 RU   C10  C12
CONECT      C2     3 N2   C3   H2
CONECT      N2     3 RU   C1   C2
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C6   C15
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C7   C13
CONECT      C5     3 C1   C4   C6
CONECT      N5     3 RU   C19  C20
CONECT      C6     3 N3   C5   C7
CONECT      C7     3 N4   C6   C8
CONECT      C8     3 C7   C9   C10
CONECT      N8     3 RU   C26  C28
CONECT      C9     3 C8   C11  H9
CONECT      N9     3 RU   C29  C30
CONECT      C10    3 C1   N1   C8
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 N1   C11  H12
CONECT      N12    3 RU   C36  C38
CONECT      C13    3 N4   C14  C15
CONECT      C14    3 C13  C18  H14
CONECT      C15    3 N3   C13  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    3 N5   C22  C26
CONECT      C20    3 N5   C21  H20
CONECT      C21    3 C20  C41  H21
CONECT      C22    3 C19  C23  C41
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C42
CONECT      C26    3 N8   C19  C25
CONECT      C27    3 C28  C42  H27
CONECT      C28    3 N8   C27  H28
CONECT      C29    3 N9   C32  C36
CONECT      C30    3 N9   C31  H30
CONECT      C31    3 C30  C43  H31
CONECT      C32    3 C29  C33  C43
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C44
CONECT      C36    3 N12  C29  C35
CONECT      C37    3 C38  C44  H37
CONECT      C38    3 N12  C37  H38
CONECT      C41    3 C21  C22  H41
CONECT      C42    3 C25  C27  H42
CONECT      C43    3 C31  C32  H43
CONECT      C44    3 C35  C37  H44
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    RKP             77
HETNAM     RKP Lambda-Ru(phen)2(dppz) complex
FORMUL      RKP    C42 H26 N8 Ru1

RESIDUE   RKS     74
CONECT      C1     3 C2   C7   C8
CONECT      N1     3 C8   C9   HN1
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C4
CONECT      N4     3 C11  C12  HN2
CONECT      O2     2 C4   HO2
CONECT      C4     3 C2   O2   C5
CONECT      O3     1 C8
CONECT      C5     3 C4   C6   H4
CONECT      N2     3 O6   C19  C20
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C1   C6   H6
CONECT      O4     1 C11
CONECT      C8     3 C1   N1   O3
CONECT      O5     2 C15  C22
CONECT      O6     2 N2   HO7
CONECT      O7     1 C20
CONECT      O8     1 C15
CONECT      C9     4 N1   C10  C11  HO8
CONECT      C10    4 C9   C13  H12  H13
CONECT      C11    3 N4   O4   C9
CONECT      C12    4 N4   C15  C16 H13A
CONECT      C13    4 C10  C14  H17  H18
CONECT      C14    4 C13  C23 H18A  H19
CONECT      C15    3 O5   O8   C12
CONECT      C16    4 C12  C17 H19A H19B
CONECT      C17    4 C16  C18  H30 H30A
CONECT      C18    4 C17  C19  H31 H31A
CONECT      C19    4 N2   C18  H32 H32A
CONECT      C20    3 N2   O7   C21
CONECT      C21    4 C20  H33 H33A  H37
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N4
CONECT      HO2    1 O2
CONECT      H5     1 C6
CONECT      H6     1 C7
CONECT      C22    4 O5  H311 H321 H331
CONECT      HO7    1 O6
CONECT      HO8    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT     H13A    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      C23    4 C14  N3   H34  H35
CONECT     H18A    1 C14
CONECT      H19    1 C14
CONECT     H19A    1 C16
CONECT     H19B    1 C16
CONECT      H30    1 C17
CONECT     H30A    1 C17
CONECT      H31    1 C18
CONECT     H31A    1 C18
CONECT      H32    1 C19
CONECT     H32A    1 C19
CONECT      H33    1 C21
CONECT     H33A    1 C21
CONECT      H37    1 C21
CONECT      N3     3 C23  C24  O9
CONECT      C24    3 N3   O10  C25
CONECT      O9     2 N3   H36
CONECT      O10    1 C24
CONECT      C25    4 C24 H371  H38  H39
CONECT     H311    1 C22
CONECT     H321    1 C22
CONECT     H331    1 C22
CONECT      H34    1 C23
CONECT      H35    1 C23
CONECT      H36    1 O9
CONECT     H371    1 C25
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H4     1 C5
END   
HET    RKS             74
HETSYN     RKS 2,3-catecholamide bis-lysine(hydroxamate) methyl ester
HETNAM     RKS methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]
HETNAM   2 RKS -N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysina
HETNAM   3 RKS te
FORMUL      RKS    C24 H36 N4 O10

RESIDUE   RKT     20
CONECT      N5     2 C19  C20
CONECT      N6     2 C21  C22
CONECT      N7     2 C25  C27
CONECT      N8     2 C26  C28
CONECT      C19    3 N5   C22  C26
CONECT      C20    3 N5   C21  H20
CONECT      C21    3 N6   C20  H21
CONECT      C22    3 N6   C19  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N7   C24  C26
CONECT      C26    3 N8   C19  C25
CONECT      C27    3 N7   C28  H27
CONECT      C28    3 N8   C27  H28
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    RKT             20
HETNAM     RKT pyrazino[2,3-f]quinoxaline
FORMUL      RKT    C10 H6 N4

RESIDUE   RL2     54
CONECT      C4     3 O9   C3   N5
CONECT      O9     1 C4
CONECT      C3     4 C4   O8   C2   H31
CONECT      O8     2 C3   HO8
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O6   O7
CONECT      O6     2 C1   HO6
CONECT      O7     1 C1
CONECT      N5     3 C4   C10  HN5
CONECT      C10    4 N5   C11  C12 H101
CONECT      C11    3 C10  O26  N20
CONECT      O26    1 C11
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C19    3 C14  C18 H191
CONECT      C16    3 C15  C17 H161
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C16  C18 H171
CONECT      C25    4 C23 H251 H252 H253
CONECT      C23    4 C25  C24  C22 H231
CONECT      C24    4 C23 H241 H242 H243
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  N20 H211 H212
CONECT      N20    3 C11  C21  H20
CONECT      H31    1 C3
CONECT      HO8    1 O8
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO6    1 O6
CONECT      HN5    1 N5
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H191    1 C19
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 N20
END   
HET    RL2             54
HETSYN     RL2 WRR-112
HETNAM     RL2 N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AM
HETNAM   2 RL2 INO-2-METHYLBUTANE
FORMUL      RL2    C19 H28 N2 O5

RESIDUE   RLI     42
CONECT      N10    3 C12  C14 HN10
CONECT      O10    1 C12
CONECT      S10    2 C14  C17
CONECT      C11    4 C13  H11 H11A H11B
CONECT      N11    2 C14  C15
CONECT      O11    2 C25 HO11
CONECT      S11    2 C19  C20
CONECT      C12    3 N10  O10  C13
CONECT      N12    2 C18  C20
CONECT      O12    1 C25
CONECT      C13    4 C11  C12  H13 H13A
CONECT      N13    3 C20  C21 HN13
CONECT      C14    3 N10  S10  N11
CONECT      C15    3 N11  C16  C17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    3 S10  C15  C18
CONECT      C18    3 N12  C17  C19
CONECT      C19    3 S11  C18  H19
CONECT      C20    3 S11  N12  N13
CONECT      C21    3 N13  C22  C27
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 O11  O12  C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HO11    1 O11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    RLI             42
HETNAM     RLI 4-{[4'-methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2
HETNAM   2 RLI -yl]amino}benzoic acid
FORMUL      RLI    C17 H16 N4 O3 S2

RESIDUE   RLJ     42
CONECT      C1     3 C2   C5   H1
CONECT      F1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      F2     1 C7
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C7
CONECT      C4     3 C3   C6   C7
CONECT      C5     3 C1   C6   N9
CONECT      C6     3 C4   C5   H6
CONECT      C7     4 F1   F2   F3   C4
CONECT      C8     2 C3   N8
CONECT      N8     1 C8
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  O11  C12  C13
CONECT      O11    2 C11 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C16
CONECT      C16    3 O14  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    2 C19  N22
CONECT      N22    1 C22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    RLJ             42
HETNAM     RLJ (2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)p
HETNAM   2 RLJ henyl]-2-hydroxy-2-methylpropanamide
FORMUL      RLJ    C19 H14 F3 N3 O3

RESIDUE   RLL     48
CONECT      CAA    4 CBE  HAA HAAA HAAB
CONECT      NAB    1 CAI
CONECT      NAC    1 CAJ
CONECT      OAD    1 CAW
CONECT      OAE    2 CBE HOAE
CONECT      FAF    1 CBF
CONECT      FAG    1 CBF
CONECT      FAH    1 CBF
CONECT      CAI    2 NAB  CAY
CONECT      CAJ    2 NAC  CAZ
CONECT      CAK    3 CAL  CAQ  HAK
CONECT      CAL    3 CAK  CAR  HAL
CONECT      CAM    3 CAN  CAX  HAM
CONECT      CAN    3 CAM  CAY  HAN
CONECT      CAO    3 CAP  CAZ  HAO
CONECT      CAP    3 CAO  CBA  HAP
CONECT      CAQ    3 CAK  CBC  HAQ
CONECT      CAR    3 CAL  CBD  HAR
CONECT      CAS    3 CAX  CBB  HAS
CONECT      CAT    4 OAV  CBE  HAT HATA
CONECT      NAU    3 CAW  CAX HNAU
CONECT      OAV    2 CAT  CBA
CONECT      CAW    3 OAD  NAU  CBE
CONECT      CAX    3 CAM  CAS  NAU
CONECT      CAY    3 CAI  CAN  CBB
CONECT      CAZ    3 CAJ  CAO  CBC
CONECT      CBA    3 CAP  OAV  CBD
CONECT      CBB    3 CAS  CAY  CBF
CONECT      CBC    3 CAQ  CAZ  CBD
CONECT      CBD    3 CAR  CBA  CBC
CONECT      CBE    4 CAA  OAE  CAT  CAW
CONECT      CBF    4 FAF  FAG  FAH  CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAE    1 OAE
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
END   
HET    RLL             48
HETNAM     RLL (2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trif
HETNAM   2 RLL luoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
FORMUL      RLL    C23 H16 F3 N3 O3

RESIDUE   RLP     45
CONECT      O19    2 C18 H19O
CONECT      C18    3 O19  O18  C17
CONECT      O18    1 C18
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C7  H161 H162
CONECT      C7     3 C16  C8   N6
CONECT      C8     3 C7   O8   N9
CONECT      O8     2 C8   HO8
CONECT      N9     3 C8   C10  C11
CONECT      C10    3 N9   C5   N1
CONECT      C5     3 C10  N6   C4
CONECT      N6     2 C7   C5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     2 C10  C2
CONECT      C11    4 N9   C12 H111 H112
CONECT      C12    4 C11  O12  C13 H121
CONECT      O12    2 C12 H12O
CONECT      C13    4 C12  O13  C14 H131
CONECT      O13    2 C13 H13O
CONECT      C14    4 C13  O14  C15 H141
CONECT      O14    2 C14 H14O
CONECT      C15    4 C14  O15 H151 H152
CONECT      O15    2 C15 H15O
CONECT     H19O    1 O19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO8    1 O8
CONECT      HN3    1 N3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H12O    1 O12
CONECT     H131    1 C13
CONECT     H13O    1 O13
CONECT     H141    1 C14
CONECT     H14O    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H15O    1 O15
END   
HET    RLP             45
HETNAM     RLP 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
FORMUL      RLP    C14 H18 N4 O9

RESIDUE   RLT     53
CONECT      CAA    4 CAW  HAA HAAA HAAB
CONECT      CAB    4 NBE  HAB HABA HABB
CONECT      CAC    4 CBF  HAC HACA HACB
CONECT      CAD    4 CBF  HAD HADA HADB
CONECT      OAE    1 CAU
CONECT      OAF    1 CAV
CONECT      OAG    1 CBD
CONECT      OAH    2 CAZ HOAH
CONECT      FAI    1 CAX
CONECT      CAJ    3 CAL  CAX  HAJ
CONECT      CAK    3 CAM  CAX  HAK
CONECT      CAL    3 CAJ  CAY  HAL
CONECT      CAM    3 CAK  CAY  HAM
CONECT      CAN    4 NAR  CAY  HAN HANA
CONECT      NAO    2 NAP  CAW
CONECT      NAP    2 NAO  CBA
CONECT      NAQ    2 CBB  CBC
CONECT      NAR    3 CAN  CAU HNAR
CONECT      NAS    3 CAV  CBF HNAS
CONECT      OAT    2 CAW  CBA
CONECT      CAU    3 OAE  NAR  CBB
CONECT      CAV    3 OAF  NAS  CBA
CONECT      CAW    3 CAA  NAO  OAT
CONECT      CAX    3 FAI  CAJ  CAK
CONECT      CAY    3 CAL  CAM  CAN
CONECT      CAZ    3 OAH  CBB  CBD
CONECT      CBA    3 NAP  OAT  CAV
CONECT      CBB    3 NAQ  CAU  CAZ
CONECT      CBC    3 NAQ  NBE  CBF
CONECT      CBD    3 OAG  CAZ  NBE
CONECT      NBE    3 CAB  CBC  CBD
CONECT      CBF    4 CAC  CAD  NAS  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAR    1 NAR
CONECT     HNAS    1 NAS
END   
HET    RLT             53
HETSYN     RLT RALTEGRAVIR, MK0518
HETNAM     RLT N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(
HETNAM   2 RLT 5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-o
HETNAM   3 RLT xo-1,6-dihydropyrimidine-4-carboxamide
FORMUL      RLT    C20 H21 F1 N6 O5

RESIDUE   RM1     24
CONECT      C10    4 N10 H101 H102 H103
CONECT      N10    3 C10  C9   H10
CONECT      C9     4 N10  C8   C1   H9
CONECT      C8     3 C9   C7   C3
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   C2
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
END   
HET    RM1             24
HETNAM     RM1 N-METHYL-1(R)-AMINOINDAN
FORMUL      RM1    C10 H13 N1

RESIDUE   RM2     27
CONECT      C13    3 C12 H131 H132
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  N10  H11
CONECT      N10    2 C11  C9
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      O4     2 C4   H4
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
END   
HET    RM2             27
HETNAM     RM2 4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
FORMUL      RM2    C12 H13 N1 O1

RESIDUE   RM4     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    RM4             23
HETNAM     RM4 6-deoxy-beta-L-mannopyranose
FORMUL      RM4    C6 H12 O5

RESIDUE   RM8     45
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   C9   HN1
CONECT      C2     3 C1   N1   C3
CONECT      N2     3 C10  C11  C14
CONECT      C3     3 C2   C4   C10
CONECT      N3     3 C12  C13  C15
CONECT      C4     3 C3   C5   C9
CONECT      N4     2 C15  C19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C4   C8
CONECT      C10    4 N2   C3   H10 H10A
CONECT      C11    4 N2   C12  H11 H11A
CONECT      C12    4 N3   C11  H12 H12A
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    4 N2   C13  H14 H14A
CONECT      C15    3 N3   N4   C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 N4   C18  H19
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    RM8             45
HETNAM     RM8 2-methyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-
HETNAM   2 RM8 indole
FORMUL      RM8    C19 H22 N4

RESIDUE   RMA     29
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C10  C9
CONECT      C10    4 N10 H101 H102 H103
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    RMA             29
HETSYN     RMA N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN
HETNAM     RMA N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YN
HETNAM   2 RMA YLAMINE
FORMUL      RMA    C13 H15 N1

RESIDUE   RMB     40
CONECT      N3     2 C2   C3A
CONECT      N1     3 C2   C7A  C1'
CONECT      C2     3 N3   N1   H21
CONECT      C7A    3 N1   C3A  C7
CONECT      C3A    3 N3   C7A  C4
CONECT      C4     3 C3A  C5   H41
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C7A  C6   H71
CONECT      C8     4 C5   H81  H82  H83
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    RMB             40
HETSYN     RMB MONO-[3,4-DIHYDROXY-5-(5-METHYL-BENZOIMIDAZOL-1-YL)-TET
HETSYN   2 RMB RAHYDOR-FURAN-2-YLMETHYL] ESTER
HETNAM     RMB N1-(5'-PHOSPHO-ALPHA-RIBOSYL)-5-METHYLBENZIMIDAZOLE
FORMUL      RMB    C13 H17 N2 O7 P1

RESIDUE   RMC     55
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  NAJ
CONECT      NAJ    3 CAM  CAD  CBB
CONECT      CAD    4 NAJ  CAB HAD1 HAD2
CONECT      CAE    3 CAG  CAB  HAE
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAD  CAE  CAC
CONECT      CBB    4 NAJ HBB1 HBB2 HBB3
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
END   
HET    RMC             55
HETSYN     RMC N6-METHYL-(R)-ROSCOVITINE, R-2-[6-(BENZYL-METHYL-AMINO)
HETSYN   2 RMC -9-ISOPROPYL-9H-PURIN-2-YLAMINO]-BUTAN-1-OL
HETNAM     RMC (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2
HETNAM   2 RMC -YL}AMINO)BUTAN-1-OL
FORMUL      RMC    C20 H28 N6 O1

RESIDUE   RME     38
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C2   C3   HN1
CONECT      O1     1 C3
CONECT      C2     4 C1   N1   H2   H2A
CONECT      N2     2 C7   C8
CONECT      C3     3 N1   O1   C4
CONECT      N3     3 C8   C9   C12
CONECT      C4     3 C3   C5   C8
CONECT      N4     3 C10  C11  C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 N2   C6   H7
CONECT      C8     3 N2   N3   C4
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    4 N4   C9   H10 H10A
CONECT      C11    4 N4   C12  H11 H11A
CONECT      C12    4 N3   C11  H12 H12A
CONECT      C13    4 N4   H13 H13A H13B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    RME             38
HETNAM     RME N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamid
HETNAM   2 RME e
FORMUL      RME    C13 H20 N4 O1

RESIDUE   RML     79
CONECT      C53    4 C17  H1   H2   H3
CONECT      C17    3 C53  C18  C16
CONECT      C18    3 C17  C52  C14
CONECT      C52    4 C18  H4   H5   H6
CONECT      C14    3 C18  C13  H7
CONECT      C16    3 C17  C15  H8
CONECT      C15    3 C16  N3   C13
CONECT      N3     2 C15  C6
CONECT      C13    3 C14  C15  N4
CONECT      N4     2 C13  C7
CONECT      C7     3 N4   C6   C8
CONECT      C6     3 N3   C7   C5
CONECT      C5     3 C6   C4   C1
CONECT      C4     3 C5   C3   H9
CONECT      C3     3 C4   C2   H10
CONECT      C2     3 C3   N2   H11
CONECT      C8     3 C7   C10  C9
CONECT      C10    3 C8   C1   N1
CONECT      C1     3 C5   C10  N2
CONECT      N2     3 C2   C1   RU
CONECT      N1     3 C10  C12  RU
CONECT      C12    3 N1   C11  H12
CONECT      C11    3 C12  C9   H13
CONECT      C9     3 C8   C11  H14
CONECT      N8     3 RU   C28  C26
CONECT      C28    3 N8   C27  H15
CONECT      C27    3 C28  N7   H16
CONECT      N7     2 C27  C25
CONECT      C26    3 N8   C25  C19
CONECT      C25    3 N7   C26  C24
CONECT      C24    3 C25  C23  H17
CONECT      C23    3 C24  C22  H18
CONECT      C22    3 C23  N6   C19
CONECT      N6     2 C22  C21
CONECT      C19    3 C26  C22  N5
CONECT      N5     3 RU   C19  C20
CONECT      C20    3 N5   C21  H19
CONECT      C21    3 N6   C20  H20
CONECT      N12    3 RU   C38  C36
CONECT      C38    3 N12  C37  H21
CONECT      C37    3 C38  N11  H22
CONECT      N11    2 C37  C35
CONECT      C36    3 N12  C29  C35
CONECT      C29    3 C36  N9   C32
CONECT      N9     3 RU   C29  C30
CONECT      C30    3 N9   C31  H23
CONECT      C31    3 C30  N10  H24
CONECT      C35    3 N11  C36  C34
CONECT      C34    3 C35  C33  H25
CONECT      C33    3 C34  C32  H26
CONECT      C32    3 C29  C33  N10
CONECT      N10    2 C31  C32
CONECT      H1     1 C53
CONECT      H2     1 C53
CONECT      H3     1 C53
CONECT      H4     1 C52
CONECT      H5     1 C52
CONECT      H6     1 C52
CONECT      H7     1 C14
CONECT      H8     1 C16
CONECT      H9     1 C4
CONECT      H10    1 C3
CONECT      H11    1 C2
CONECT      H12    1 C12
CONECT      H13    1 C11
CONECT      H14    1 C9
CONECT      H15    1 C28
CONECT      H16    1 C27
CONECT      H17    1 C24
CONECT      H18    1 C23
CONECT      H19    1 C20
CONECT      H20    1 C21
CONECT      H21    1 C38
CONECT      H22    1 C37
CONECT      H23    1 C30
CONECT      H24    1 C31
CONECT      H25    1 C34
CONECT      H26    1 C33
END   
HET    RML             79
HETSYN     RML Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethy
HETSYN   2 RML l-dipyridophenazine)]2+
HETNAM     RML (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2
HETNAM   2 RML ~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~
HETNAM   3 RML ,N~10~)]ruthenium(2+)
FORMUL      RML    C40 H26 N12 Ru1 2+

RESIDUE   RMN     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C10  O8   H7
CONECT      C10    3 C7   O11  O12
CONECT      O8     2 C7   HO8
CONECT      O11    1 C10
CONECT      O12    2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      HO2    1 O12
END   
HET    RMN             19
HETNAM     RMN (R)-MANDELIC ACID
FORMUL      RMN    C8 H8 O3

RESIDUE   RMO      7
CONECT      S1     2 AS1  MO1
CONECT      AS1    3 S1   O1   O3
CONECT      MO1    3 S1   O1   O2
CONECT      O1     2 AS1  MO1
CONECT      O2     1 MO1
CONECT      O3     2 AS1  HO2
CONECT      HO2    1 O3
END   
HET    RMO              7
HETNAM     RMO [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum
FORMUL      RMO    As1 H1 Mo1 O3 S1

RESIDUE   RMP     38
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    RMP             38
HETNAM     RMP 2'-DEOXY-ADENOSINE-5'-RP-MONOMETHYLPHOSPHONATE
FORMUL      RMP    C11 H16 N5 O5 P1

RESIDUE   RMY     67
CONECT      C1     4 C2   O4   S1   H1
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2  HOAU
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   C13
CONECT      C4     4 C3   O3   C5   H4
CONECT      O3     2 C4   HO4
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C1   C5
CONECT      C6     4 C5   O5   H6   H6A
CONECT      O5     2 C6   HO6
CONECT      C7     4 C8   HAA HAAA HAAB
CONECT      C8     4 C7   S1   HAB HABA
CONECT      S1     2 C1   C8
CONECT      C9     3 C13  O6   O7
CONECT      C10    4 C11  C12  N1   HAE
CONECT      C11    4 C10  C15  O12  HAF
CONECT      C12    4 C10  C17  O8   HAG
CONECT      C13    4 O2   C9   C17  O12
CONECT      C14    4 C16  O9   HAI HAIA
CONECT      C15    4 C11  C16  O10  HAJ
CONECT      C16    4 C14  C15  O11  HAK
CONECT      C17    4 C12  C13  HAL HALA
CONECT      C18    3 C19  N1   O13
CONECT      C19    4 C18  HAN HANA HANB
CONECT      N1     3 C10  C18 HNAO
CONECT      O6     2 C9  HOAP
CONECT      O7     1 C9
CONECT      O8     2 C12 HOAQ
CONECT      O9     2 C14 HOAR
CONECT      O10    2 C15 HOAS
CONECT      O11    2 C16 HOAT
CONECT      O12    2 C11  C13
CONECT      O13    1 C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O5
CONECT      HAA    1 C7
CONECT     HAAA    1 C7
CONECT     HAAB    1 C7
CONECT      HAB    1 C8
CONECT     HABA    1 C8
CONECT      HAE    1 C10
CONECT      HAF    1 C11
CONECT      HAG    1 C12
CONECT      HAI    1 C14
CONECT     HAIA    1 C14
CONECT      HAJ    1 C15
CONECT      HAK    1 C16
CONECT      HAL    1 C17
CONECT     HALA    1 C17
CONECT      HAN    1 C19
CONECT     HANA    1 C19
CONECT     HANB    1 C19
CONECT     HNAO    1 N1
CONECT     HOAP    1 O6
CONECT     HOAQ    1 O8
CONECT     HOAR    1 O9
CONECT     HOAS    1 O10
CONECT     HOAT    1 O11
CONECT     HOAU    1 O1
END   
HET    RMY             67
HETSYN     RMY alpha-2,3-sialyl (1-thioethyl)galactose
HETNAM     RMY ethyl 3-O-[5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-
HETNAM   2 RMY D-galacto-non-2-ulopyranonosyl]-1-thio-beta-D-galactopy
HETNAM   3 RMY ranoside
FORMUL      RMY    C19 H33 N1 O13 S1

RESIDUE   RN8     46
CONECT      C4     3 C6   C11  H4
CONECT      C5     3 C12  C3   H5
CONECT      C6     3 C4   C12  H6
CONECT      C7     4 C13  C1   H7   H7A
CONECT      C8     4 C14  C2   H8   H8A
CONECT      C10    2 C16  N24
CONECT      C13    3 C7   C15  S29
CONECT      C15    3 C13  C17  C9
CONECT      C17    3 C15  C11  C19
CONECT      C20    3 C22  S30  C18
CONECT      C21    3 C19  O27  O25
CONECT      C22    3 C20  O28  O26
CONECT      O28    1 C22
CONECT      O26    2 C22 HO26
CONECT      S30    2 C20  C14
CONECT      C14    3 C8   S30  C16
CONECT      C2     4 C8   H2   H2A  H2B
CONECT      C18    3 C20  C16  C12
CONECT      C16    3 C10  C14  C18
CONECT      N24    1 C10
CONECT      C12    3 C5   C6   C18
CONECT      C11    3 C4   C17  C3
CONECT      C3     3 C5   C11  H3
CONECT      C9     2 C15  N23
CONECT      N23    1 C9
CONECT      C19    3 C17  C21  S29
CONECT      O27    1 C21
CONECT      O25    2 C21 HO25
CONECT      S29    2 C13  C19
CONECT      C1     4 C7   H1   H1A  H1B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HO26    1 O26
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT     HO25    1 O25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    RN8             46
HETNAM     RN8 3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-car
HETNAM   2 RN8 boxylic acid)
FORMUL      RN8    C22 H16 N2 O4 S2

RESIDUE   RNA     38
CONECT      C      3 C1   C3   H
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   O    C16
CONECT      O      2 C2   C3
CONECT      C3     3 C    O    C4
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 S    C15  C16
CONECT      S      2 C5   C6
CONECT      C6     3 S    N    N1
CONECT      N      3 C6   S1   HN
CONECT      S1     4 N    C7   O14  O1
CONECT      C7     3 S1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      O14    1 S1
CONECT      O1     1 S1
CONECT      C15    3 C5   N1   O2
CONECT      N1     2 C6   C15
CONECT      O2     1 C15
CONECT      C16    3 C2   C5   H16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN     1 N
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    RNA             38
HETSYN     RNA (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO
HETSYN   2 RNA -4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE
HETNAM     RNA 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-
HETNAM   2 RNA 4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE
FORMUL      RNA    C16 H14 N2 O4 S2

RESIDUE   RNB     45
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    3 CAA  CAB  CAJ
CONECT      CAB    4 CAO  H4   H5   H6
CONECT      CAJ    3 CAO  CAL  H7
CONECT      CAL    4 CAJ  CAN  H8   H9
CONECT      CAN    4 CAL  CAP  H10  H11
CONECT      CAP    3 CAN  CAC  CAK
CONECT      CAC    4 CAP  H12  H13  H14
CONECT      CAK    3 CAP  CAM  H15
CONECT      CAM    4 CAK  CAV  H16  H17
CONECT      CAV    3 CAM  CAS  CAR
CONECT      CAS    3 CAV  OAG  CAU
CONECT      OAG    2 CAS  H18
CONECT      CAU    3 CAS  CAI  CAQ
CONECT      CAI    3 CAU  OAE  H19
CONECT      OAE    1 CAI
CONECT      CAQ    3 CAU  CAD  CAT
CONECT      CAD    4 CAQ  H20  H21  H22
CONECT      CAT    3 CAQ  CL   CAR
CONECT      CL     1 CAT
CONECT      CAR    3 CAV  CAT  OAF
CONECT      OAF    2 CAR  H23
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAB
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAJ
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAK
CONECT      H16    1 CAM
CONECT      H17    1 CAM
CONECT      H18    1 OAG
CONECT      H19    1 CAI
CONECT      H20    1 CAD
CONECT      H21    1 CAD
CONECT      H22    1 CAD
CONECT      H23    1 OAF
END   
HET    RNB             45
HETSYN     RNB Colletochlorin B
HETNAM     RNB 3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-di
HETNAM   2 RNB hydroxy-2-methylbenzaldehyde
FORMUL      RNB    C18 H23 Cl1 O3

RESIDUE   RNG     32
CONECT      O      1 C
CONECT      C      3 O    CA   H
CONECT      CA     4 C    CH   HA1  HA2
CONECT      CH     4 CA   CG   N2   HH
CONECT      CG     4 CH   CF   HG1  HG2
CONECT      CF     4 CG   CE   HF1  HF2
CONECT      CE     4 CF   N1   HE1  HE2
CONECT      N1     3 CE   C1   N2
CONECT      C1     3 N1   O1   CD
CONECT      O1     1 C1
CONECT      CD     4 C1   CC   HD1  HD2
CONECT      CC     4 CD   CB   HC1  HC2
CONECT      CB     4 CC   C2   HB1  HB2
CONECT      C2     3 CB   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 CH   N1   C2
CONECT      H      1 C
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HH     1 CH
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    RNG             32
HETSYN     RNG FUSED RING FRAGMENT OF INHIBITOR
HETNAM     RNG (6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-
HETNAM   2 RNG YL)-ACETALDEHYDE FRAGMENT
FORMUL      RNG    C11 H16 N2 O3

RESIDUE   RNH     54
CONECT      CAA    4 CAJ  CAY  HAA HAAA
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT      OAD    1 CAT
CONECT      OAE    1 CAU
CONECT      OAG    2 CAV HOAG
CONECT      CAJ    4 CAA  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  NAQ  HAM HAMA
CONECT      CAN    4 CAO  NAR  HAN HANA
CONECT      CAO    4 CAN  CAT  HAO HAOA
CONECT      CAP    4 OAS  CAW  HAP HAPA
CONECT      NAQ    3 CAM  CAT HNAQ
CONECT      NAR    3 CAN  CAU HNAR
CONECT      OAS    2 CAP HOAS
CONECT      CAT    3 OAD  CAO  NAQ
CONECT      CAU    3 OAE  NAR  CAV
CONECT      CAV    4 OAG  CAU  CAW  HAV
CONECT      CAW    4 CAB  CAC  CAP  CAV
CONECT      CAY    4 CAA  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  HAZ HAZA HAZB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT     HNAR    1 NAR
CONECT     HOAS    1 OAS
CONECT      HAV    1 CAV
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    RNH             54
HETSYN     RNH N-heptylpantothenamide
HETNAM     RNH (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-
HETNAM   2 RNH dimethylbutanamide
FORMUL      RNH    C16 H32 N2 O4

RESIDUE   RNN     52
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C6   H2
CONECT      C3     3 C4   C5   H3
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C1   C3   C11
CONECT      C6     3 C2   C4   C12
CONECT      C7     4 C15  H7   H7A  H7B
CONECT      C8     4 C15  H8   H8A  H8B
CONECT      C9     4 C16  H9   H9A  H9B
CONECT      C10    4 C16  H10 H10A H10B
CONECT      C11    4 C5   C13  H11 H11A
CONECT      C12    4 C6   C14  H12 H12A
CONECT      C13    4 C11  N17  H13 H13A
CONECT      C14    4 C12  N18  H14 H14A
CONECT      C15    4 C7   C8   S23  H15
CONECT      C16    4 C9   C10  S24  H16
CONECT      N17    3 C13  S23 HN17
CONECT      N18    3 C14  S24 HN18
CONECT      O19    1 S23
CONECT      O20    1 S23
CONECT      O21    1 S24
CONECT      O22    1 S24
CONECT      S23    4 C15  N17  O19  O20
CONECT      S24    4 C16  N18  O21  O22
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     HN18    1 N18
END   
HET    RNN             52
HETNAM     RNN N,N'-(benzene-1,4-diyldiethane-2,1-diyl)dipropane-2-sul
HETNAM   2 RNN fonamide
FORMUL      RNN    C16 H28 N2 O4 S2

RESIDUE   RNO     19
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   O3   H7
CONECT      C8     4 C7   O3   H81  H82
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C7   C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    RNO             19
HETSYN     RNO (2R)-2-(4-NITROPHENYL)OXIRANE
HETNAM     RNO (R)-PARA-NITROSTYRENE OXIDE
FORMUL      RNO    C8 H7 N1 O3

RESIDUE   RNP     38
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H111 H112
CONECT      C12    4 C11  O2   C13  H12
CONECT      O2     2 C12  HA
CONECT      C13    3 C12  N1   H13
CONECT      N1     2 C13  C14
CONECT      C14    4 N1   C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HA     1 O2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    RNP             38
HETNAM     RNP (1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
FORMUL      RNP    C16 H19 N1 O2

RESIDUE   RNR     67
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N26
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N1   C9   C13
CONECT      N15    3 C12  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  F23  C24  H22
CONECT      F23    1 C22
CONECT      C24    4 C22  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      N26    3 C4   C27 HN26
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  H29 H29A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      N31    3 C30  C32  C36
CONECT      C32    4 N31  C33  H32 H32A
CONECT      C33    4 C32  F34  C35  H33
CONECT      F34    1 C33
CONECT      C35    4 C33  C36  H35 H35A
CONECT      C36    4 N31  C35  H36 H36A
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    RNR             67
HETSYN     RNR N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-
HETSYN   2 RNR yl]propanamide}
HETNAM     RNR 3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acrid
HETNAM   2 RNR ine
FORMUL      RNR    C27 H31 F2 N5 O2

RESIDUE   RNS     23
CONECT      C1     3 C2   O1   H11
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    RNS             23
HETNAM     RNS L-RHAMNOSE
FORMUL      RNS    C6 H12 O5

RESIDUE   RNT     25
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    RNT             25
HETNAM     RNT L-RHAMNITOL
FORMUL      RNT    C6 H14 O5

RESIDUE   RNY     80
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C35
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C33
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  C33
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  C31
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N14  C29
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21  C28  C24
CONECT      C28    4 N23  C27 H281 H282
CONECT      C27    4 C28  O26 H271 H272
CONECT      O26    2 C27  C25
CONECT      C25    4 O26  C24 H251 H252
CONECT      C24    4 N23  C25 H241 H242
CONECT      C29    3 C13  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C11  C30  C32
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    3 C5   C9   C34
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C3   C34  O36
CONECT      O36    2 C35  C37
CONECT      C37    4 O36  C38 H371 H372
CONECT      C38    4 C37  N39 H381 H382
CONECT      N39    3 C38  C43  C40
CONECT      C43    4 N39  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 N39  C41 H401 H402
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H14    1 N14
CONECT      H29    1 C29
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H34    1 C34
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    RNY             80
HETNAM     RNY N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-
HETNAM   2 RNY 4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLPYRIDINE-4-
HETNAM   3 RNY CARBOXAMIDE
FORMUL      RNY    C32 H37 N7 O4

RESIDUE   RO0     78
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   N8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H6
CONECT      C7     4 C3   C13  H71  H72
CONECT      N8     2 C3   C10
CONECT      C9     3 C4   C12  O14
CONECT      C10    3 C5   N8   H10
CONECT      C11    4 C5   N15 H111 H112
CONECT      C12    3 C6   C9   O16
CONECT      C13    3 C7   C17  C18
CONECT      O14    2 C9   C19
CONECT      N15    3 C11  C20  C21
CONECT      O16    2 C12  C22
CONECT      C17    3 C13  C23  H17
CONECT      C18    3 C13  C24  H18
CONECT      C19    4 O14 H191 H192 H193
CONECT      C20    4 N15  C25 H201 H202
CONECT      C21    4 N15  C26 H211 H212
CONECT      C22    4 O16 H221 H222 H223
CONECT      C23    3 C17  C27  O28
CONECT      C24    3 C18  C27  H24
CONECT      C25    4 C20  C29 H251 H252
CONECT      C26    4 C21  C29 H261 H262
CONECT      C27    3 C23  C24  O30
CONECT      O28    2 C23  C31
CONECT      C29    4 C25  C26  C32  H29
CONECT      O30    2 C27  C33
CONECT      C31    4 O28 H311 H312 H313
CONECT      C32    3 C29  C34  C35
CONECT      C33    4 O30 H331 H332 H333
CONECT      C34    3 C32  C36  O37
CONECT      C35    3 C32  C38  H35
CONECT      C36    3 C34  C39  H36
CONECT      O37    2 C34  C40
CONECT      C38    3 C35  C39  H38
CONECT      C39    3 C36  C38  H39
CONECT      C40    4 O37 H401 H402 H403
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    RO0             78
HETSYN     RO0 ISOQUINOLINE DERIVATIVE PA-082
HETNAM     RO0 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYP
HETNAM   2 RO0 HENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
FORMUL      RO0    C33 H38 N2 O5

RESIDUE   RO1    103
CONECT      O6     1 S1
CONECT      S1     4 O6   O5   C37  C29
CONECT      O5     1 S1
CONECT      C37    4 S1  H371 H372 H373
CONECT      C29    4 S1   C33  C34  C26
CONECT      C33    4 C29 H331 H332 H333
CONECT      C34    4 C29 H341 H342 H343
CONECT      C26    4 C29  N5   C24  H26
CONECT      N5     3 C26  C32  HN5
CONECT      C32    3 N5   O4   C36
CONECT      O4     1 C32
CONECT      C36    4 C32  O7  H361 H362
CONECT      O7     2 C36  C1
CONECT      C1     3 O7   C2   C5
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C3   H4
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C5
CONECT      C5     3 C1   N1   H5
CONECT      C24    3 C26  O3   N4
CONECT      O3     1 C24
CONECT      N4     3 C24  C15  HN4
CONECT      C15    4 N4   C19  C12  H15
CONECT      C19    4 C15  C25 H191 H192
CONECT      C25    3 C19  C27  C28
CONECT      C27    3 C25  C30  H27
CONECT      C30    3 C27  C35  H30
CONECT      C35    3 C30  C31  H35
CONECT      C31    3 C35  C28  H31
CONECT      C28    3 C25  C31  H28
CONECT      C12    3 C15  O2   C8
CONECT      O2     1 C12
CONECT      C8     4 C12  N2   H81  H82
CONECT      N2     3 C8   C6   C7
CONECT      C6     4 N2   C10  C9   H6
CONECT      C10    3 C6   O1   N3
CONECT      O1     1 C10
CONECT      N3     3 C10  C17  HN3
CONECT      C17    4 N3   C23  C22  C21
CONECT      C23    4 C17 H231 H232 H233
CONECT      C22    4 C17 H221 H222 H223
CONECT      C21    4 C17 H211 H212 H213
CONECT      C9     4 C6   C13  H91  H92
CONECT      C13    4 C9   C11  C16  H13
CONECT      C11    4 C13  C14  C7   H11
CONECT      C14    4 C11  C18 H141 H142
CONECT      C7     4 N2   C11  H71  H72
CONECT      C16    4 C13  C20 H161 H162
CONECT      C20    4 C16  C18 H201 H202
CONECT      C18    4 C14  C20 H181 H182
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H26    1 C26
CONECT      HN5    1 N5
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      H31    1 C31
CONECT      H28    1 C28
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    RO1            103
HETNAM     RO1 (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFON
HETNAM   2 RO1 YL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-
HETNAM   3 RO1 PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE
FORMUL      RO1    C37 H53 N5 O7 S1

RESIDUE   RO2     55
CONECT      C1     3 C3   C5   H1
CONECT      C3     3 C1   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C2   H4
CONECT      C2     3 C4   C6   C7
CONECT      C6     3 C2   C5   H6
CONECT      C5     3 C1   C6   H5
CONECT      C7     3 C2   N1   N2
CONECT      N1     3 C7   C8   HN1
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   N2   C10
CONECT      N2     2 C7   C9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C12  N3   N4
CONECT      N3     2 C14  C15
CONECT      C15    3 N3   C16  N7
CONECT      C16    3 C15  N4   C17
CONECT      N4     3 C14  C16  HN4
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N7   N5
CONECT      N7     2 C15  C19
CONECT      N5     3 C19  C21  C24
CONECT      C21    4 N5   C22 H211 H212
CONECT      C22    4 C21  N6  H221 H222
CONECT      N6     3 C22  C23  C25
CONECT      C23    4 N6   C24 H231 H232
CONECT      C24    4 N5   C23 H241 H242
CONECT      C25    4 N6  H253 H252 H251
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H253    1 C25
CONECT     H252    1 C25
CONECT     H251    1 C25
END   
HET    RO2             55
HETSYN     RO2 META-OH(N) HOECHST
HETNAM     RO2 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRI
HETNAM   2 RO2 DIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
FORMUL      RO2    C24 H23 N7 O1

RESIDUE   RO3     30
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C9     4 C10 H91C H92C H93C
CONECT      C10    3 C5   C9   C8
CONECT      C1     3 O1   N1   N5
CONECT      O1     1 C1
CONECT      N1     2 C1   C4
CONECT      C4     3 N1   S16  N17
CONECT      O3     1 S2
CONECT      C15    3 C14  N17  H15
CONECT      C14    3 C15  BR2  S16
CONECT      C12    3 C11  C8   H12
CONECT      O2     1 S2
CONECT      BR2    1 C14
CONECT      S16    2 C4   C14
CONECT      N17    3 C4   C15  H17
CONECT      N5     3 C1   S2   HA
CONECT      S2     4 O3   O2   N5   C11
CONECT      C11    3 C6   C12  S2
CONECT      C8     3 C10  C12  H8
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H8     1 C8
CONECT      HA     1 N5
CONECT      H17    1 N17
CONECT      H15    1 C15
CONECT      H12    1 C12
END   
HET    RO3             30
HETNAM     RO3 N-{[(2Z)-5-BROMO-1,3-THIAZOL-2(3H)-YLIDENE]CARBAMOYL}-4
HETNAM   2 RO3 -METHYLBENZENESULFONAMIDE
FORMUL      RO3    C11 H10 Br1 N3 O3 S2

RESIDUE   RO4     63
CONECT      O1     1 C8
CONECT      O3     1 C11
CONECT      O4     1 C13
CONECT      O29    1 C28
CONECT      O30    2 C28  C31
CONECT      O2     2 N6   HO2
CONECT      N6     3 O2   C8   HN6
CONECT      N7     3 C13  C14  HN7
CONECT      N5     3 C11  C12  HN5
CONECT      C8     3 O1   N6   C9
CONECT      C11    3 O3   N5   C10
CONECT      C13    3 O4   N7   C12
CONECT      C28    3 O29  O30  C14
CONECT      C10    4 C11  C9   C15  H10
CONECT      C12    4 N5   C13  C19  H12
CONECT      C14    4 N7   C28  C27  H14
CONECT      C16    4 C15  C17  C18  H16
CONECT      C20    4 C19  C21  C22  H20
CONECT      C9     4 C8   C10  H91  H92
CONECT      C31    4 O30  C32 H311 H312
CONECT      C15    4 C10  C16 H151 H152
CONECT      C19    4 C12  C20 H191 H192
CONECT      C32    4 C31 H321 H322 H323
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      C27    4 C14 H271 H272 H273
CONECT      HO2    1 O2
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    RO4             63
HETNAM     RO4 [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEU
HETNAM   2 RO4 CINYL]-ALANINE ETHYL ESTER
FORMUL      RO4    C19 H35 N3 O6

RESIDUE   RO5     33
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C10    3 C5   C8   H10
CONECT      C1     3 O1   N1   N5
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   H1
CONECT      C4     3 N1   S16  N17
CONECT      O3     1 S2
CONECT      C15    3 C14  N17  H15
CONECT      C14    3 C15  BR2  S16
CONECT      C12    3 C11  C8   H12
CONECT      O2     1 S2
CONECT      BR2    1 C14
CONECT      S16    2 C4   C14
CONECT      N17    2 C4   C15
CONECT      N5     3 C1   S2   HA
CONECT      S2     4 O3   O2   N5   C11
CONECT      C11    3 C6   C12  S2
CONECT      C8     3 C10  C12  C20
CONECT      C20    4 C8   C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H1     1 N1
CONECT      HA     1 N5
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    RO5             33
HETNAM     RO5 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenes
HETNAM   2 RO5 ulfonamide
FORMUL      RO5    C12 H12 Br1 N3 O3 S2

RESIDUE   RO6     46
CONECT      C1     3 N11  N10  N2
CONECT      N11    2 C1   C12
CONECT      C12    3 N11  N15  C14
CONECT      N15    3 C12  C16 HN15
CONECT      C16    3 N15  O19  N17
CONECT      O19    1 C16
CONECT      N17    3 C16  C20  C18
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24 CL26
CONECT     CL26    1 C25
CONECT      C18    4 N17  C14  H18 H18A
CONECT      C14    3 C12  C18  C13
CONECT      N10    2 C1   C13
CONECT      C13    3 C14  N10  H13
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C8   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   O9   C7   H6
CONECT      O9     2 C6   HO9
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C3   C7   H8   H8A
CONECT     HN15    1 N15
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    RO6             46
HETNAM     RO6 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]
HETNAM   2 RO6 -3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
FORMUL      RO6    C18 H20 Cl1 N5 O2

RESIDUE   RO7     54
CONECT      C25    4 C7   H25 H25A H25B
CONECT      C7     3 C25  O3   C4
CONECT      O3     2 C7   C2
CONECT      C2     3 O3   C16  N1
CONECT      C16    3 C2   C26  C27
CONECT      C26    3 C16  C29  H26
CONECT      C29    3 C26  C31  H29
CONECT      C31    3 C29  C30  H31
CONECT      C30    3 C31  C27  H30
CONECT      C27    3 C16  C30  H27
CONECT      N1     2 C2   C4
CONECT      C4     3 C7   N1   C20
CONECT      C20    4 C4   C23  H20 H20A
CONECT      C23    4 C20  O22  H23 H23A
CONECT      O22    2 C23  C13
CONECT      C13    3 O22  C19  C5
CONECT      C19    3 C13  C17  H19
CONECT      C17    3 C19  C8   H17
CONECT      C5     3 C13  C15  C6
CONECT      C15    3 C5   C12  H15
CONECT      C12    3 C15  S9   H12
CONECT      C6     3 C5   S9   C8
CONECT      S9     2 C12  C6
CONECT      C8     3 C17  C6   C11
CONECT      C11    4 C8   C14  H11 H11A
CONECT      C14    4 C11  O24  C10  H14
CONECT      O24    2 C14  C28
CONECT      C28    4 O24  H28 H28A H28B
CONECT      C10    3 C14  O21  O18
CONECT      O21    2 C10 HO21
CONECT      O18    1 C10
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO21    1 O21
END   
HET    RO7             54
HETNAM     RO7 (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-
HETNAM   2 RO7 yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
FORMUL      RO7    C24 H23 N1 O5 S1

RESIDUE   RO8     27
CONECT      CL     1 C17
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   N7
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   BR6
CONECT      BR6    1 C5
CONECT      N7     2 C2   C10
CONECT      S8     4 N9   O12  O13  C14
CONECT      N9     3 S8   C10  HN9
CONECT      C10    3 N7   N9   O11
CONECT      O11    1 C10
CONECT      O12    1 S8
CONECT      O13    1 S8
CONECT      C14    3 S8   C15  C16
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 CL   C15  C19
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C17  C18  H19
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN9    1 N9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    RO8             27
HETSYN     RO8 RO5062408
HETNAM     RO8 N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3
HETNAM   2 RO8 -chlorobenzenesulfonamide
FORMUL      RO8    C10 H7 Br1 Cl1 N3 O3 S2

RESIDUE   ROA     42
CONECT      CAU    3 CAV  CAS  HAU
CONECT      CAV    3 CAU  OAY  CAW
CONECT      OAY    2 CAV HOAY
CONECT      CAW    3 CAV  OAZ  CAX
CONECT      OAZ    2 CAW HOAZ
CONECT      CAX    3 CAW  CAT  HAX
CONECT      CAT    3 CAX  CAS  HAT
CONECT      CAS    3 CAU  CAT  CAO
CONECT      CAO    4 CAS  CAN  HAO HAOA
CONECT      CAN    4 CAO  CAP  OAM  HAN
CONECT      CAP    3 CAN  OAR  OAQ
CONECT      OAR    1 CAP
CONECT      OAQ    2 CAP  H18
CONECT      OAM    2 CAN  CAK
CONECT      CAK    3 OAM  OAL  CAJ
CONECT      OAL    1 CAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAC  HAI
CONECT      CAC    3 CAI  CAD  CAA
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  OAG  CAF
CONECT      OAG    2 CAE HOAG
CONECT      CAF    3 CAE  OAH  CAB
CONECT      OAH    2 CAF HOAH
CONECT      CAB    3 CAF  CAA  HAB
CONECT      CAA    3 CAC  CAB  HAA
CONECT      HAU    1 CAU
CONECT     HOAY    1 OAY
CONECT     HOAZ    1 OAZ
CONECT      HAX    1 CAX
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      H18    1 OAQ
END   
HET    ROA             42
HETSYN     ROA Rosemarinic acid
HETNAM     ROA (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyp
HETNAM   2 ROA henyl)prop-2-enoyl]oxy}propanoic acid
FORMUL      ROA    C18 H16 O8

RESIDUE   ROB     24
CONECT      C1'    4 O1'  C2' H1'1 H1'2
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'  HOP2
CONECT      O3X    2 P'  HOP3
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    ROB             24
HETNAM     ROB 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
FORMUL      ROB    C5 H11 O7 P1

RESIDUE   ROC     99
CONECT      C      3 O    C2   N
CONECT      O      1 C
CONECT      N1     2 C2   C8A
CONECT      C2     3 C    N1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C5     3 C6   C4A  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C4A    3 C4   C5   C8A
CONECT      C8A    3 N1   C8   C4A
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HD21 HD22
CONECT      C9     4 O2   CA1  CM   HC
CONECT      O2     2 C9   HO
CONECT      CA1    4 C9   N2   CB1  HA1
CONECT      N2     3 C1   CA1  H1
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N11    3 CM   C21  C81
CONECT      CM     4 C9   N11  HM1  HM2
CONECT      C21    4 N11  CC   C31  H2
CONECT      CC     3 C21  O3   N3
CONECT      O3     1 CC
CONECT      C31    4 C21  C3A  H31  H32
CONECT      C3A    4 C31  C41  C7A  H3A
CONECT      C41    4 C3A  C51  H41  H42
CONECT      C51    4 C41  C61  H51  H52
CONECT      C61    4 C51  C71  H61  H62
CONECT      C71    4 C61  C7A  H71  H72
CONECT      C7A    4 C3A  C71  C81  H7A
CONECT      C81    4 N11  C7A  H81  H82
CONECT      N3     3 CC   CD   HN1
CONECT      CD     4 N3   C11  C22  C32
CONECT      C11    4 CD   H11  H12  H13
CONECT      C22    4 CD   H21  H22  H23
CONECT      C32    4 CD  H311 H321  H33
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
CONECT      HC     1 C9
CONECT      HO     1 O2
CONECT      HA1    1 CA1
CONECT      H1     1 N2
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      H2     1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H3A    1 C3A
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H51    1 C51
CONECT      H52    1 C51
CONECT      H61    1 C61
CONECT      H62    1 C61
CONECT      H71    1 C71
CONECT      H72    1 C71
CONECT      H7A    1 C7A
CONECT      H81    1 C81
CONECT      H82    1 C81
CONECT      HN1    1 N3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C11
CONECT      H21    1 C22
CONECT      H22    1 C22
CONECT      H23    1 C22
CONECT     H311    1 C32
CONECT     H321    1 C32
CONECT      H33    1 C32
END   
HET    ROC             99
HETSYN     ROC Fortovase; SAQUINAVIR,RO 31-8959
HETNAM     ROC (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamo
HETNAM   2 ROC yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-
HETNAM   3 ROC hydroxy-1-phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylam
HETNAM   4 ROC ino)butanediamide
FORMUL      ROC    C38 H50 N6 O5

RESIDUE   ROD     34
CONECT      OAA    2 CAP  H1
CONECT      CAP    3 OAA  OAD  CAS
CONECT      OAD    1 CAP
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H12
CONECT      CAU    3 NAN  OAB  NAO
CONECT      OAB    1 CAU
CONECT      NAO    3 CAU  CAV  H2
CONECT      CAV    3 NAO  OAC  CAT
CONECT      OAC    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAQ  H6   H7
CONECT      CAQ    3 CAL  CAJ  CAR
CONECT      CAJ    3 CAQ  CAH  H8
CONECT      CAH    3 CAJ  CAI  H9
CONECT      CAI    3 CAH  CAK  H10
CONECT      CAK    3 CAI  CAR  H11
CONECT      CAR    3 CAQ  CAK  CAW
CONECT      CAW    4 CAR  FAF  FAG  FAE
CONECT      FAF    1 CAW
CONECT      FAG    1 CAW
CONECT      FAE    1 CAW
CONECT      H1     1 OAA
CONECT      H2     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAJ
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAK
CONECT      H12    1 NAN
END   
HET    ROD             34
HETNAM     ROD 2,6-dioxo-5-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3,
HETNAM   2 ROD 6-tetrahydropyrimidine-4-carboxylic acid
FORMUL      ROD    C14 H11 F3 N2 O4

RESIDUE   ROF     40
CONECT      O24    1 C8
CONECT      C23    4 C22  C21 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C23  C22  C20  H21
CONECT      C8     3 O24  C9   N7
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O15  C13
CONECT      O15    2 C12  C16
CONECT      C16    4 O15  F18  F17  H16
CONECT      F18    1 C16
CONECT      F17    1 C16
CONECT      C13    3 C12  O19  C14
CONECT      O19    2 C13  C20
CONECT      C20    4 C21  O19 H201 H202
CONECT      C14    3 C9   C13  H14
CONECT      N7     3 C8   C6   HN7
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6  CL26  C4
CONECT     CL26    1 C5
CONECT      C4     3 C5   N3   H4
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C6   C2  CL25
CONECT     CL25    1 C1
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H14    1 C14
CONECT      HN7    1 N7
CONECT      H4     1 C4
CONECT      H2     1 C2
END   
HET    ROF             40
HETSYN     ROF ROFLUMILAST
HETNAM     ROF 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(
HETNAM   2 ROF DIFLUOROMETHOXY)BENZAMIDE
FORMUL      ROF    C17 H14 Cl2 F2 N2 O3

RESIDUE   ROI     26
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     2 C4A  C6
CONECT      C6     3 N5   C7   O9
CONECT      C7     4 C6   C16  C15  N8
CONECT      C16    4 C7  H161 H162 H163
CONECT      C15    4 C7  H151 H152 H153
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N1   C4A  N8
CONECT      O9     2 C6   HO9
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N8
CONECT      HO9    1 O9
END   
HET    ROI             26
HETNAM     ROI 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
FORMUL      ROI    C8 H11 N5 O2

RESIDUE   ROK     30
CONECT      O7     1 S2
CONECT      S2     4 O7   O6   N5   C1
CONECT      O6     1 S2
CONECT      N5     3 S2   C10  H5
CONECT      C10    3 N5   O13  N12
CONECT      O13    1 C10
CONECT      N12    3 C10  C15  H12
CONECT      C15    4 N12  C16 H151 H152
CONECT      C16    4 C15  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      C1     3 S2   C4   C3
CONECT      C4     3 C1   C9   H4
CONECT      C9     3 C4   C11  H9
CONECT      C11    3 C9   N14  C8
CONECT      N14    3 C11 H141 H142
CONECT      C8     3 C11  C3   H8
CONECT      C3     3 C1   C8   H3
CONECT      H5     1 N5
CONECT      H12    1 N12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 S17
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H9     1 C9
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H8     1 C8
END   
HET    ROK             30
HETNAM     ROK 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMID
HETNAM   2 ROK E
FORMUL      ROK    C9 H13 N3 O3 S2

RESIDUE   ROL     41
CONECT      C5     3 C6   C10  C3
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C5   C9  H101
CONECT      C3     4 C5   C2   C4   H31
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   C4   H1
CONECT      C4     4 C3   N1   H41  H42
CONECT      O3     2 C7   C11
CONECT      C11    4 O3   C15  C12 H111
CONECT      C15    4 C11  C14 H151 H152
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C11  C13 H121 H122
CONECT      O2     2 C8   C16
CONECT      C16    4 O2  H161 H162 H163
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT      H31    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H111    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ROL             41
HETSYN     ROL (4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINO
HETSYN   2 ROL NE
HETNAM     ROL ROLIPRAM
FORMUL      ROL    C16 H21 N1 O3

RESIDUE   ROM    105
CONECT      C1'    4 C2'  O5'  O9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  N4'  H4'
CONECT      C5'    4 C4'  O5'  C6D  C6B
CONECT      O5'    2 C1'  C5'
CONECT      O2'    2 C2' H2'2
CONECT      O3'    2 C3' H3'2
CONECT      N4'    3 C4'  C4D  C4B
CONECT      C6D    4 C5' H6B1 H6B3 H6B2
CONECT      O9     2 C1'  C9
CONECT      C6B    4 C5' H6A1 H6A3 H6A2
CONECT      C4D    4 N4' H4B1 H4B3 H4B2
CONECT      C4B    4 N4' H4A1 H4A3 H4A2
CONECT      C'8    3 C'7  C'9  H'8
CONECT      C'7    3 C'8  C'6  O'7
CONECT      C'6    3 C'7  C'5  H'6
CONECT      C'5    3 C'6  C15  O'4
CONECT      C15    3 C'5  C'9  N'1
CONECT      C'9    3 C'8  C15  C1A
CONECT      O'7    2 C'7  C7X
CONECT      C1A    3 C'9  O13  O11
CONECT      O'4    2 C'5  C'3
CONECT      C'3    3 O'4  C'2  C1B
CONECT      C'2    3 C'3  N'1  O'2
CONECT      N'1    3 C15  C'2  H'1
CONECT      C1B    3 C'3 H3A1 H3A2
CONECT      O'2    1 C'2
CONECT      O13    2 C1A  C13
CONECT      C7X    4 O'7 H7A1 H7A3 H7A2
CONECT      O11    1 C1A
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C13
CONECT      C1     3 C2   C12  C9
CONECT      C12    3 C1   C11  H12
CONECT      C9     4 O9   C1   C8   C10
CONECT      C8     4 C7   C9   O25  H8
CONECT      C13    4 O13  C4   C14  H13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  H11
CONECT      C14    4 C13  O15 H142 H141
CONECT      O15    2 C14  C16
CONECT      C16    3 O15  C17  O16
CONECT      C17    4 C16  C18 H172 H171
CONECT      C18    4 C17  C19  N18  H18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22 CL21
CONECT      C22    3 C21  C23  O25
CONECT      C23    3 C22  C24  O23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C18  C20  C24
CONECT      O25    2 C8   C22
CONECT      N18    4 C18 H183 H182 H184
CONECT      O23    2 C23 H232
CONECT     CL21    1 C21
CONECT      O16    1 C16
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H2'2    1 O2'
CONECT     H3'2    1 O3'
CONECT     H6B1    1 C6D
CONECT     H6B3    1 C6D
CONECT     H6B2    1 C6D
CONECT     H6A1    1 C6B
CONECT     H6A3    1 C6B
CONECT     H6A2    1 C6B
CONECT     H4B1    1 C4D
CONECT     H4B3    1 C4D
CONECT     H4B2    1 C4D
CONECT     H4A1    1 C4B
CONECT     H4A3    1 C4B
CONECT     H4A2    1 C4B
CONECT      H'8    1 C'8
CONECT      H'6    1 C'6
CONECT      H'1    1 N'1
CONECT     H3A1    1 C1B
CONECT     H3A2    1 C1B
CONECT     H7A1    1 C7X
CONECT     H7A3    1 C7X
CONECT     H7A2    1 C7X
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H172    1 C17
CONECT     H171    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H183    1 N18
CONECT     H182    1 N18
CONECT     H184    1 N18
CONECT     H232    1 O23
END   
HET    ROM            105
HETNAM     ROM C-1027 AROMATIZED CHROMOPHORE
FORMUL      ROM    C43 H45 Cl1 N3 O13 1+

RESIDUE   RON     19
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      C      3 CA   O    OXT
CONECT      CD     4 CG   HD1  HD2  HD3
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HXT    1 OXT
END   
HET    RON             19
HETNAM     RON NORVALINE
FORMUL      RON    C5 H11 N1 O2

RESIDUE   ROP     12
CONECT      CA     4 CB  HCA1 HCA2 HCA3
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      ND2    3 CG  HND1 HND2
CONECT     HCA1    1 CA
CONECT     HCA2    1 CA
CONECT     HCA3    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HND1    1 ND2
CONECT     HND2    1 ND2
END   
HET    ROP             12
HETNAM     ROP PROPIONAMIDE
FORMUL      ROP    C3 H7 N1 O1

RESIDUE   ROS     49
CONECT      C1     3 C2   C13  N1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O2   C11
CONECT      O2     2 C3   C4
CONECT      C4     3 O2   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N2
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C1   C12  H13
CONECT      C14    3 C10  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N1     3 C1   C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      N2     3 C6   C22  C23
CONECT      C22    4 N2  H221 H222 H223
CONECT      C23    4 N2  H231 H232 H233
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    ROS             49
HETSYN     ROS (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-A
HETSYN   2 ROS MMONIUM
HETNAM     ROS N,N'-TETRAMETHYL-ROSAMINE
FORMUL      ROS    C23 H23 N2 O1 1+

RESIDUE   ROU     37
CONECT      OAA    2 CAR  H1
CONECT      CAR    3 OAA  OAD  CAV
CONECT      OAD    1 CAR
CONECT      CAV    3 CAR  NAP  CAW
CONECT      NAP    3 CAV  CAX  H2
CONECT      CAX    3 NAP  OAB  NAQ
CONECT      OAB    1 CAX
CONECT      NAQ    3 CAX  CAY  H3
CONECT      CAY    3 NAQ  OAC  CAW
CONECT      OAC    1 CAY
CONECT      CAW    3 CAV  CAY  CAO
CONECT      CAO    4 CAW  CAN  H4   H5
CONECT      CAN    4 CAO  CAS  H6   H7
CONECT      CAS    3 CAN  CAK  CAL
CONECT      CAK    3 CAS  CAT  H8
CONECT      CAT    3 CAK  CAZ  CAM
CONECT      CAZ    4 CAT  FAF  FAG  FAE
CONECT      FAF    1 CAZ
CONECT      FAG    1 CAZ
CONECT      FAE    1 CAZ
CONECT      CAM    3 CAT  CAU  H9
CONECT      CAU    3 CAM  CBA  CAL
CONECT      CBA    4 CAU  FAI  FAJ  FAH
CONECT      FAI    1 CBA
CONECT      FAJ    1 CBA
CONECT      FAH    1 CBA
CONECT      CAL    3 CAS  CAU  H10
CONECT      H1     1 OAA
CONECT      H2     1 NAP
CONECT      H3     1 NAQ
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 CAN
CONECT      H7     1 CAN
CONECT      H8     1 CAK
CONECT      H9     1 CAM
CONECT      H10    1 CAL
END   
HET    ROU             37
HETNAM     ROU 5-{2-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2,6-dioxo-1
HETNAM   2 ROU ,2,3,6-tetrahydropyrimidine-4-carboxylic acid
FORMUL      ROU    C15 H10 F6 N2 O4

RESIDUE   ROX    134
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  C13  C35  O12
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  O10
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C33  H8
CONECT      C9     3 C10  C8   N2
CONECT      N2     2 C9   O13
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8  H331 H332 H333
CONECT      C35    4 C12 H351 H352 H353
CONECT      O11    2 C11 HO11
CONECT      O12    2 C12 HO12
CONECT      C36    4 C13  C37 H361 H362
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      O10    2 C6  HO10
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  HO8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   C19
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C37    4 C36 H371 H372 H373
CONECT      C31    4 C4  H311 H312 H313
CONECT      C19    4 C16 H191 H192 H193
CONECT      C38    4 O13  O14 H381 H382
CONECT      C39    4 C40  O14 H391 H392
CONECT      C40    4 C39  O15 H401 H402
CONECT      C41    4 O15 H411 H412 H413
CONECT      O13    2 N2   C38
CONECT      O14    2 C38  C39
CONECT      O15    2 C40  C41
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     HO10    1 O10
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO8    1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO6    1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    ROX            134
HETNAM     ROX ROXITHROMYCIN
FORMUL      ROX    C41 H76 N2 O15

RESIDUE   RP1     34
CONECT      P      4 S1P  O2P  O5'  O3'
CONECT      S1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    RP1             34
HETSYN     RP1 RP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     RP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D
HETNAM   2 RP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      RP1    C10 H12 N5 O5 P1 S1

RESIDUE   RP2     34
CONECT      P      4 S1P  O2P  O3'  O5'
CONECT      BR     1 C8
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 BR   N7   N9
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      S1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 P    C3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    RP2             34
HETSYN     RP2 8-Bromoadenosine-3',5'-cyclic monophosphorothioate
HETNAM     RP2 (2R,4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9H-purin-9-yl)tet
HETNAM   2 RP2 rahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 
HETNAM   3 RP2 2-sulfide
FORMUL      RP2    C10 H11 Br1 N5 O5 P1 S1

RESIDUE   RP4     43
CONECT      O3     1 C2
CONECT      C2     3 O3   O1   C4
CONECT      O1     2 C2   H1
CONECT      C4     4 C2   O5   C12  C6
CONECT      O5     2 C4   H5
CONECT      C12    4 C4   C10 H121 H122
CONECT      C10    4 C12  O11  C8   H10
CONECT      O11    2 C10  H11
CONECT      C8     4 C10  O9   C7   H8
CONECT      O9     2 C8   H9
CONECT      C7     3 C8   C6   C13
CONECT      C6     3 C4   C7   H6
CONECT      C13    3 C7   C25  C14
CONECT      C25    3 C13  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C15  H23
CONECT      C15    3 C23  C14  S16
CONECT      C14    3 C13  C15  H14
CONECT      S16    2 C15  C17
CONECT      C17    3 S16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H1     1 O1
CONECT      H5     1 O5
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT      H6     1 C6
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
END   
HET    RP4             43
HETNAM     RP4 (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYC
HETNAM   2 RP4 LOHEX-2-ENE-1-CARBOXYLIC ACID
FORMUL      RP4    C19 H18 O5 S1

RESIDUE   RP5     25
CONECT      C1'    4 O1'  C2'  O1   H1'
CONECT      O1'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HB
CONECT      C4'    4 O1'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P'
CONECT      P'     4 O5'  O1X  O2X  O3X
CONECT      O1X    1 P'
CONECT      O2X    2 P'   HO'
CONECT      O3X    2 P'   HOA
CONECT      O1     2 C1'  H1
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO'    1 O2X
xxCONECT      HOA    1 O3X
CONECT      H1     1 O1
END   
HET    RP5             25
HETSYN     RP5 [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]MET
HETSYN   2 RP5 HYL DIHYDROGEN PHOSPHATE
HETNAM     RP5 5-O-phosphono-beta-D-ribofuranose
FORMUL      RP5    C5 H11 O8 P1

RESIDUE   RP6     44
CONECT      CAA    3 CAJ  HAA HAAA
CONECT      CAB    4 CAO  HAB HABA HABB
CONECT      OAC    1 CAO
CONECT      OAD    1 CAP
CONECT      OAE    2 CAK HOAE
CONECT      OAF    2 CAP  H7
CONECT      OAG    2 CAS HOAG
CONECT      OAH    2 CAT HOAH
CONECT      OAI    2 CAU  H10
CONECT      CAJ    3 CAA  CAL  HAJ
CONECT      CAK    4 OAE  CAS  HAK HAKA
CONECT      CAL    4 CAJ  CAQ  HAL  H15
CONECT      NAM    3 CAO  CAV HNAM
CONECT      OAN    2 CAR  CAW
CONECT      CAO    3 CAB  OAC  NAM
CONECT      CAP    3 OAD  OAF  CAR
CONECT      CAQ    3 CAL  CAR  CAT
CONECT      CAR    3 OAN  CAP  CAQ
CONECT      CAS    4 OAG  CAK  CAU  HAS
CONECT      CAT    4 OAH  CAQ  CAV  HAT
CONECT      CAU    4 OAI  CAS  CAW  H19
CONECT      CAV    4 NAM  CAT  CAW  HAV
CONECT      CAW    4 OAN  CAU  CAV  HAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT      H7     1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      H10    1 OAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT      H15    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      H19    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
END   
HET    RP6             44
HETNAM     RP6 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-prop-2-en-1-y
HETNAM   2 RP6 l-D-glycero-D-galacto-non-2-enonic acid
FORMUL      RP6    C14 H21 N1 O8

RESIDUE   RPA    119
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  C1
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      C1     4 O1'  CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18  O11 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CM0
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CM0    4 C30 HM01 HM02 HM03
CONECT      O11    2 CM6 HM61
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HM01    1 CM0
CONECT     HM02    1 CM0
CONECT     HM03    1 CM0
CONECT     HM61    1 O11
END   
HET    RPA            119
HETNAM     RPA RHODOPINAL GLUCOSIDE
FORMUL      RPA    C46 H66 O7

RESIDUE   RPB     42
CONECT      O1     1 C7
CONECT      C7     3 O1   N1   C4
CONECT      N1     3 C7   C8   H1
CONECT      C8     4 N1   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    3 C9   C5   C11
CONECT      C5     3 C10  C4   C6
CONECT      C4     3 C7   C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   F1   C1
CONECT      F1     1 C2
CONECT      C1     3 C2   C6   HA
CONECT      C6     3 C5   C1   N2
CONECT      N2     3 C6   C11  H2
CONECT      C11    3 C10  N2   C12
CONECT      C12    3 C11  C14  C13
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C13    3 C12  C17  H13
CONECT      C17    3 C13  C16  H17
CONECT      C16    3 C15  C17  C18
CONECT      C18    4 C16  N3  H181 H182
CONECT      N3     3 C18  C19  HB
CONECT      C19    4 N3  H191 H192 H193
CONECT      H1     1 N1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H3     1 C3
CONECT      HA     1 C1
CONECT      H2     1 N2
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HB     1 N3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    RPB             42
HETNAM     RPB Rucaparib
FORMUL      RPB    C19 H18 F1 N3 O1

RESIDUE   RPC     40
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    2 P    H1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H2   H3
CONECT      C4'    4 C5'  C3'  O4'  H4
CONECT      C3'    4 C4'  O3'  C2'  H5
CONECT      O3'    2 C3'  P2
CONECT      C2'    4 C3'  O2'  C1'  H6
CONECT      O2'    2 C2'  H7
CONECT      C1'    4 C2'  O4'  N1   H8
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H9
CONECT      C5     3 C6   C4   H10
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4   H11  H12
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      OP2    1 P
CONECT      P2     4 O3'  OP4  OP5  OP6
CONECT      OP4    2 P2   H14
CONECT      OP5    1 P2
CONECT      OP6    2 P2   H15
CONECT      H1     1 OP1
CONECT      H2     1 C5'
CONECT      H3     1 C5'
CONECT      H4     1 C4'
CONECT      H5     1 C3'
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 C1'
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 N4
CONECT      H12    1 N4
xxCONECT      H14    1 OP4
xxCONECT      H15    1 OP6
CONECT      OP3    2 P    H17
xxCONECT      H17    1 OP3
END   
HET    RPC             40
HETNAM     RPC cytidine 3',5'-bis(dihydrogen phosphate)
FORMUL      RPC    C9 H15 N3 O11 P2

RESIDUE   RPD     52
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   C4
CONECT      N1     3 C1'  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C5A
CONECT      C4     3 C1'  N3   O4
CONECT      O4     1 C4
CONECT      C5A    4 N3   C6A  H51  H52
CONECT      C6A    4 C5A  C7A  H61  H62
CONECT      C7A    4 C6A  C8A  H71  H72
CONECT      C8A    4 C7A  C9A  NAA  H81
CONECT      C9A    3 C8A  OJA  OKA
CONECT      OJA    2 C9A  H91
CONECT      OKA    1 C9A
CONECT      NAA    3 C8A  OAA  CBA
CONECT      OAA    2 NAA  H10
CONECT      CBA    4 NAA  OBA H111 H112
CONECT      OBA    2 CBA  H11
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4     1 C4'
CONECT      H3     1 C3'
CONECT     HO3'    1 O3'
CONECT      H2     1 C2'
CONECT     HO2'    1 O2'
CONECT      HN1    1 N1
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT      H71    1 C7A
CONECT      H72    1 C7A
CONECT      H81    1 C8A
CONECT      H91    1 OJA
CONECT      H10    1 OAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT      H11    1 OBA
END   
HET    RPD             52
HETSYN     RPD [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO
HETSYN   2 RPD -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET
HETSYN   3 RPD HYL] PHOSPHATE
HETNAM     RPD (C8-R)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPD    C13 H22 N3 O13 P1

RESIDUE   RPF     76
CONECT      C1     4 O1  H1C1 H1C2 H1C3
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     4 C3   O2  H4C1 H4C2
CONECT      O2     2 C4   C33
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C10  C14  O6
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  N1
CONECT      C12    3 C11  C13  C36
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C20    4 C21  N3   C24  H20
CONECT      C21    4 C20  N2  H211 H212
CONECT      N2     3 C21  C22  H2
CONECT      C22    4 N2   C23 H221 H222
CONECT      C23    3 C22  N3   O5
CONECT      N3     3 C20  C23  C26
CONECT      O5     1 C23
CONECT      C24    4 C20  O6  H241 H242
CONECT      O6     2 C9   C24
CONECT      C25    3 C26  C30  H25
CONECT      C26    3 N3   C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O7
CONECT      C30    3 C25  C29  H30
CONECT      O7     2 C29  C31
CONECT      C31    4 O7   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 O2   C32 H331 H332
CONECT      C34    4 C35  C36 H341 H342
CONECT      C35    4 C34  N1  H351 H352
CONECT      N1     3 C11  C35  H1
CONECT      C36    4 C12  C34 H361 H362
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H1     1 N1
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    RPF             76
HETNAM     RPF 1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,
HETNAM   2 RPF 3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
FORMUL      RPF    C31 H37 N3 O5

RESIDUE   RPH     27
CONECT      O2     1 C7
CONECT      OH2    2 C13  HO2
CONECT      N5     3 C8   C15  HN5
CONECT      C7     3 O2   C8   H7
CONECT      C8     4 N5   C7   C9   H8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 OH2  C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N5   C10  C14  H15
CONECT      HO2    1 OH2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
END   
HET    RPH             27
HETNAM     RPH 6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE
FORMUL      RPH    C9 H15 N1 O2

RESIDUE   RPL     52
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   C4
CONECT      N1     3 C1'  C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C5A
CONECT      C4     3 C1'  N3   O4
CONECT      O4     1 C4
CONECT      C5A    4 N3   C6A  H51  H52
CONECT      C6A    4 C5A  C7A  H61  H62
CONECT      C7A    4 C6A  C8A  H71  H72
CONECT      C8A    4 C7A  C9A  NAA  H81
CONECT      C9A    3 C8A  OJA  OKA
CONECT      OJA    2 C9A  H91
CONECT      OKA    1 C9A
CONECT      NAA    3 C8A  OAA  CBA
CONECT      OAA    2 NAA  H10
CONECT      CBA    4 NAA  OBA H111 H112
CONECT      OBA    2 CBA  H11
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4     1 C4'
CONECT      H3     1 C3'
CONECT     HO3'    1 O3'
CONECT      H2     1 C2'
CONECT     HO2'    1 O2'
CONECT      HN1    1 N1
CONECT      H51    1 C5A
CONECT      H52    1 C5A
CONECT      H61    1 C6A
CONECT      H62    1 C6A
CONECT      H71    1 C7A
CONECT      H72    1 C7A
CONECT      H81    1 C8A
CONECT      H91    1 OJA
CONECT      H10    1 OAA
CONECT     H111    1 CBA
CONECT     H112    1 CBA
CONECT      H11    1 OBA
END   
HET    RPL             52
HETSYN     RPL [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO
HETSYN   2 RPL -BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMET
HETSYN   3 RPL HYL] PHOSPHATE
HETNAM     RPL (C8-S)-HYDANTOCIDIN 5'-PHOSPHATE
FORMUL      RPL    C13 H22 N3 O13 P1

RESIDUE   RPN     23
CONECT      C1     4 C2   N5  HC11 HC12
CONECT      C2     4 C1   O3   C4   HC2
CONECT      O3     2 C2   H03
CONECT      C4     3 C2   C8   C12
CONECT      N5     2 C1   N6
CONECT      N6     2 N5   N7
CONECT      N7     1 N6
CONECT      C8     3 C4   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  N13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C4   C11  H12
CONECT      N13    3 C10  O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC2    1 C2
CONECT      H03    1 O3
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    RPN             23
HETNAM     RPN (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
FORMUL      RPN    C8 H8 N4 O3

RESIDUE   RPO    100
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CBT
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAU
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CAU  CBC
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CAU    4 O4   CAO  HAU HAUA
CONECT      CBC    3 CAO  CAP  HBC
CONECT      CBD    4 CAT  CBI  NAB  HBD
CONECT      CAT    4 CBD  CBE  HAT HATA
CONECT      CBE    4 CAT  CBT  NAC  HBE
CONECT      CBT    4 O1   CBE  CBW  HBT
CONECT      CBW    4 CBT  CBI  O1'  HBW
CONECT      CBI    4 CBD  CBW  OAH  HBI
CONECT      NAB    3 CBD HNAC HNAD
CONECT      NAC    3 CBE HNAE HNAF
CONECT      O1'    2 CBW  C1'
CONECT      OAH    2 CBI HOAH
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O1'  O4'  C2'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  CBQ
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      CBM    4 OAV  CBJ  CAQ  HBM
CONECT      OAV    2 CBM  CBQ
CONECT      CBQ    4 O3'  OAV  CBF  HBQ
CONECT      CBF    4 CBQ  NAD  CBH  HBF
CONECT      NAD    3 CBF HNAG HNAH
CONECT      CBH    4 CBF  OAG  CBJ  HBH
CONECT      OAG    2 CBH HOAG
CONECT      CBJ    4 CBM  CBH  OAI  HBJ
CONECT      OAI    2 CBJ HOAI
CONECT      CAQ    4 CBM  NAA  HAQ HAQA
CONECT      NAA    3 CAQ HNAA HNAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBE    1 CBE
CONECT      HBT    1 CBT
CONECT      HBW    1 CBW
CONECT      HBI    1 CBI
CONECT     HNAC    1 NAB
CONECT     HNAD    1 NAB
CONECT     HNAE    1 NAC
CONECT     HNAF    1 NAC
CONECT     HOAH    1 OAH
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
CONECT      HBM    1 CBM
CONECT      HBQ    1 CBQ
CONECT      HBF    1 CBF
CONECT     HNAG    1 NAD
CONECT     HNAH    1 NAD
CONECT      HBH    1 CBH
CONECT     HOAG    1 OAG
CONECT      HBJ    1 CBJ
CONECT     HOAI    1 OAI
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    RPO            100
HETNAM     RPO (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-d
HETNAM   2 RPO ideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3
HETNAM   3 RPO -hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-g
HETNAM   4 RPO lucopyranoside
FORMUL      RPO    C30 H51 N5 O14

RESIDUE   RPP     34
CONECT      I      1 C7
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C7     4 I    C5   N8   H7
CONECT      N8     3 C7   N9   HN8
CONECT      N9     3 C4   N8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O2'    2 C2' HO'2
CONECT      O3'    2 C3' HO'3
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO'5
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO'2    1 O2'
CONECT     HO'3    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO'5    1 O5'
END   
HET    RPP             34
HETNAM     RPP 2-RIBOFURANOSYL-3-IODO-2,3-DIHYDRO-1H-PYRAZOLO[3,4-D]PY
HETNAM   2 RPP RIMIDIN-4-YLAMINE
FORMUL      RPP    C10 H14 I1 N5 O4

RESIDUE   RPR     64
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   C21
CONECT      C7     3 C8   C12  H71
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C2   C10  C12
CONECT      C12    3 C7   C11 H121
CONECT      C13    3 C8   N14  O33
CONECT      N14    3 C13  C15 H141
CONECT      C15    4 N14  C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15  C18  C20 H171
CONECT      C18    3 C17  O19  O32
CONECT      O19    2 C18  C34
CONECT      C20    4 C17  C28 H201 H202
CONECT      C21    4 C6   N22 H211 H212
CONECT      N22    3 C21 H221 H222
CONECT      C23    3 C24  C28 H231
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28 H271
CONECT      C28    3 C20  C23  C27
CONECT      C29    3 C24  N30  N31
CONECT      N30    3 C29 H301 H302
CONECT      N31    2 C29 H311
CONECT      O32    1 C18
CONECT      O33    1 C13
CONECT      C34    4 O19 H341 H342 H343
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H141    1 N14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT     H231    1 C23
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H271    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H311    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    RPR             64
HETSYN     RPR RPR128515
HETNAM     RPR 3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CAR
HETNAM   2 RPR BAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER
FORMUL      RPR    C27 H30 N4 O3

RESIDUE   RPS     48
CONECT      O47    1 C45
CONECT      C45    3 O47  C26  N46
CONECT      C26    3 C45  C29  C25
CONECT      N46    3 C45  C27  H46
CONECT      C27    3 N46  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C26  C27  C30
CONECT      C30    3 C29  C32  H30
CONECT      C32    3 C30  C34  RU1
CONECT      C34    3 C32  C25  C35
CONECT      C25    3 C26  C34  H25
CONECT      C35    3 C34  N49  C37
CONECT      N49    3 C35  C40  RU1
CONECT      C40    3 N49  C39  H40
CONECT      C39    3 C40  C38  H39
CONECT      C38    3 C39  C37  H38
CONECT      C37    3 C35  C38  H37
CONECT      S2     3 RU1  C7   C3
CONECT      C7     4 S2   C8   H71  H72
CONECT      C8     4 C7   S9   H81  H82
CONECT      S9     3 RU1  C8   C10
CONECT      C10    4 S9   C6  H101 H102
CONECT      C6     4 C10  S5   H61  H62
CONECT      O3     1 C15
CONECT      S5     3 RU1  C6   C4
CONECT      C15    2 RU1  O3
CONECT      C4     4 S5   C3   H41  H42
CONECT      C3     4 S2   C4   H31  H32
CONECT      H46    1 N46
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H37    1 C37
CONECT      H40    1 C40
CONECT      H39    1 C39
CONECT      H38    1 C38
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    RPS             48
HETNAM     RPS PHTALIMIDE-RUTHENIUM COMPLEX
FORMUL      RPS    C20 H19 N2 O3 Ru1 S3 1+

RESIDUE   RPT    127
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C43
CONECT      C4     3 C3   C10  O12
CONECT      C5     3 C6   C10  C11
CONECT      C6     3 C5   C7   O3
CONECT      C7     3 C6   C8   C14
CONECT      C8     3 C7   C9   O2
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C5   C12  O4
CONECT      C12    4 C11  C13  O3   O5
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C7  H141 H142 H143
CONECT      C15    3 C16  N1   O11
CONECT      C16    3 C15  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21  C31  H20
CONECT      C21    4 C20  C22  O10  H21
CONECT      C22    4 C21  C23  C32  H22
CONECT      C23    4 C22  C24  O9   H23
CONECT      C24    4 C23  C25  C33  H24
CONECT      C25    4 C24  C26  O7   H25
CONECT      C26    4 C25  C27  C34  H26
CONECT      C27    4 C26  C28  O6   H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  O5   H29
CONECT      C30    4 C16 H301 H302 H303
CONECT      C31    4 C20 H311 H312 H313
CONECT      C32    4 C22 H321 H322 H323
CONECT      C33    4 C24 H331 H332 H333
CONECT      C34    4 C26 H341 H342 H343
CONECT      C35    3 C36  O7   O8
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 O6  H371 H372 H373
CONECT      C38    4 C44  C45  N4   H38
CONECT      C39    4 C40  N4  H391 H392
CONECT      C40    4 C39  N3  H401 H402
CONECT      C41    4 C42  N3  H411 H412
CONECT      C42    4 C41  N4  H421 H422
CONECT      C43    3 C3   N2   H43
CONECT      C44    4 C38  C46 H441 H442
CONECT      C45    4 C38  C47 H451 H452
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C45  C46 H471 H472
CONECT      N1     3 C2   C15  HN1
CONECT      N2     2 C43  N3
CONECT      N3     3 C40  C41  N2
CONECT      N4     3 C38  C39  C42
CONECT      O1     2 C1   HO1
CONECT      O2     2 C8   HO2
CONECT      O3     2 C6   C12
CONECT      O4     1 C11
CONECT      O5     2 C12  C29
CONECT      O6     2 C27  C37
CONECT      O7     2 C25  C35
CONECT      O8     1 C35
CONECT      O9     2 C23  HO9
CONECT      O10    2 C21  H10
CONECT      O11    1 C15
CONECT      O12    2 C4   H12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO9    1 O9
CONECT      H10    1 O10
CONECT      H12    1 O12
END   
HET    RPT            127
HETSYN     RPT (2R,16S,17R,18R,19R,20S,21S,22S,23S)-8-{[(4-CYCLOPENTYL
HETSYN   2 RPT PIPERAZIN-1-YL)IMINO]METHYL}-5,6,9,17,19-PENTAHYDROXY-2
HETSYN   3 RPT 3-METHOXY-2,4,12,16,18,20,22-HEPTAMETHYL-1,11-DIOXO-1,2
HETSYN   4 RPT -DIHYDRO-2,7-(EPOXYPENTADECA[1,11,13]TRIENOIMINO)NAPHTH
HETSYN   5 RPT O[2,1-B]FURAN-21-YL ACETATE; 3-(((4-CYCLOPENTYL-1-PIPER
HETSYN   6 RPT AZINYL)IMINO)METHYL)RIFAMYCIN
HETNAM     RPT RIFAPENTINE
FORMUL      RPT    C47 H64 N4 O12

RESIDUE   RPX    143
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   C34
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4  H31A  H32
CONECT      C4     4 C3   C5  H41A H42A
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   O5   O6   C11
CONECT      O5     2 C10  C14
CONECT      O6     2 C10  HO6
CONECT      C11    4 C10  C12  C43  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 O5   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  O7   C17  H16
CONECT      O7     2 C16  C50
CONECT      C17    3 C16  C18  C44
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  C45  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C46  H25
CONECT      C26    3 C25  O8   C27
CONECT      O8     1 C26
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C51
CONECT      C28    4 C27  O10  C29  H28
CONECT      O10    2 C28  HO1
CONECT      C29    4 C28  C30  C47  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32  C48  H31
CONECT      C32    3 C31  O11  C33
CONECT      O11    1 C32
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 O1   C33  C35  H34
CONECT      C35    4 C34  C36  C49  H35
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  O12  C40
CONECT      O12    2 C39  C52
CONECT      C40    3 C39  O13  C41
CONECT      O13    2 C40  HO3
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      C43    4 C11 H431 H432 H433
CONECT      C44    4 C17 H441 H442 H443
CONECT      C45    4 C23 H451 H452 H453
CONECT      C46    4 C25 H461 H462 H463
CONECT      C47    4 C29 H471 H472 H473
CONECT      C48    4 C31 H481 H482 H483
CONECT      C49    4 C35 H491 H492 H493
CONECT      C50    4 O7   C53 H501 H502
CONECT      C51    4 O9  H511 H512 H513
CONECT      C52    4 O12 H521 H522 H523
CONECT      C53    4 C50 H531 H532 H533
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT     H41A    1 C4
CONECT     H42A    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HO1    1 O10
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT      HO3    1 O13
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
END   
HET    RPX            143
HETSYN     RPX RAPX
HETNAM     RPX C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSANT DRUG
FORMUL      RPX    C52 H77 N1 O13

RESIDUE   RQ3     48
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     4 C1   C5   C6   O7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C9   C12
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C13  C14
CONECT      C12    3 C8   C13 H121
CONECT      C13    3 C11  C12 H131
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    3 C14  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 H171
CONECT      C18    3 N17  C19  C22
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C23 H211
CONECT      C22    3 C18  C23 H221
CONECT      C23    3 C21  C22  C25
CONECT      C24    4 C20 H241 H242 H243
CONECT      C25    4 C23 H251 H252 H253
CONECT      HO2    1 O2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 N17
CONECT     H191    1 C19
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    RQ3             48
HETNAM     RQ3 2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2
HETNAM   2 RQ3 -METHYLPROPIONIC ACID
FORMUL      RQ3    C20 H23 N1 O4

RESIDUE   RQQ     37
CONECT      O1     1 C6
CONECT      C6     3 O1   C4   N
CONECT      C4     3 C6   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C    H5
CONECT      C      3 C5   N2   C1
CONECT      N2     2 C    C16
CONECT      C16    3 N2   C15  H16
CONECT      C15    3 C16  N1   H15
CONECT      N1     2 C15  C1
CONECT      C1     3 C2   C    N1
CONECT      N      3 C6   C7   H
CONECT      C7     4 N    C8  H71C H72C
CONECT      C8     3 C7   C14  C9
CONECT      C14    3 C8   C13  H14
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13  O    C10
CONECT      O      2 C11  C12
CONECT      C12    4 O   H121 H122 H123
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H      1 N
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    RQQ             37
HETNAM     RQQ N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
FORMUL      RQQ    C17 H15 N3 O2

RESIDUE   RQX     40
CONECT      O2     1 C7
CONECT      C7     3 O2   C2   C6
CONECT      C2     3 C7   C1   C3
CONECT      C1     4 C2   H1   H2   H3
CONECT      C6     3 C7   N    C5
CONECT      N      3 C6   H4   H5
CONECT      C5     3 C6   O3   C4
CONECT      O3     2 C5   C8
CONECT      C8     4 O3   H6   H7   H8
CONECT      C4     3 C5   O1   C3
CONECT      O1     1 C4
CONECT      C3     3 C2   C4   C9
CONECT      C9     4 C3   C10  H9   H10
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C10  C12  C13
CONECT      C12    4 C11  H12  H13  H14
CONECT      C13    4 C11  C14  H15  H16
CONECT      C14    4 C13  C15  H17  H18
CONECT      C15    4 C14  H19  H20  H21
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 N
CONECT      H5     1 N
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
END   
HET    RQX             40
HETNAM     RQX 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-y
HETNAM   2 RQX l]cyclohexa-2,5-diene-1,4-dione
FORMUL      RQX    C15 H21 N1 O3

RESIDUE   RR1     56
CONECT      O89    2 S85  H89
CONECT      O90    1 S85
CONECT      O92    1 S85
CONECT      S85    4 O89  O90  O92  C10
CONECT      C10    3 S85  C11  C4
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C4   H14
CONECT      C4     3 C10  C14  N1
CONECT      C5     3 C3   C6   O28
CONECT      C3     3 C5   C9   N2
CONECT      C9     3 C3   C8   S35
CONECT      C8     3 C9   C7   HC8
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C5   C7   C15
CONECT      C15    3 C6   C16  N19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C7   C17  H18
CONECT      O28    2 C5   H28
CONECT      O37    2 S36  H37
CONECT      O38    1 S36
CONECT      O41    1 S36
CONECT      S36    4 C17  O37  O38  O41
CONECT      O39    2 S35  H39
CONECT      O40    1 S35
CONECT      O42    1 S35
CONECT      S35    4 C9   O39  O40  O42
CONECT      N1     2 C4   N2
CONECT      N2     2 C3   N1
CONECT      N19    3 C15  C20  H19
CONECT      C20    3 N19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  NL2
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  NL1
CONECT      N25    2 C20  C24
CONECT      NL1    3 C24 HL11 HL12
CONECT      NL2    3 C22 HL21 HL22
CONECT      H89    1 O89
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HC8    1 C8
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H28    1 O28
CONECT      H37    1 O37
CONECT      H39    1 O39
CONECT      H19    1 N19
CONECT     HL11    1 NL1
CONECT     HL12    1 NL1
CONECT     HL21    1 NL2
CONECT     HL22    1 NL2
END   
HET    RR1             56
HETSYN     RR1 REACTIVE RED 1 DYE
HETNAM     RR1 5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2
HETNAM   2 RR1 -SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      RR1    C19 H16 N8 O10 S3

RESIDUE   RR6     97
CONECT      C60    3 C61  C54  O79
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  S81
CONECT      C64    3 C63  C54  H64
CONECT      C54    3 C60  C64  N52
CONECT      O79    2 C60  H79
CONECT      O82    1 S81
CONECT      O83    2 S81  H83
CONECT      O84    1 S81
CONECT      S81    4 C63  O82  O83  O84
CONECT      C55    3 C53  C56  O78
CONECT      C53    3 C55  C59  N51
CONECT      C59    3 C53  C58  S85
CONECT      C58    3 C59  C57  H58
CONECT      C57    3 C58  C56  C68
CONECT      C56    3 C55  C57  C65
CONECT      C65    3 C56  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  N26
CONECT      C68    3 C57  C67  S86
CONECT      O78    2 C55  H78
CONECT      O87    1 S86
CONECT      O88    1 S86
CONECT      O91    2 S86  H91
CONECT      S86    4 C68  O87  O88  O91
CONECT      O89    1 S85
CONECT      O90    2 S85  H90
CONECT      O92    1 S85
CONECT      S85    4 C59  O89  O90  O92
CONECT      N51    2 C53  N52
CONECT      N52    2 C54  N51
CONECT      C10    3 C11  C4   O29
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  S31
CONECT      C14    3 C13  C4   H14
CONECT      C4     3 C10  C14  N1
CONECT      O29    2 C10  H29
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      O34    2 S31  H34
CONECT      S31    4 C13  O32  O33  O34
CONECT      C5     3 C3   C6   O28
CONECT      C3     3 C5   C9   N2
CONECT      C9     3 C3   C8   S35
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C18
CONECT      C6     3 C5   C7   C15
CONECT      C15    3 C6   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  N19
CONECT      C18    3 C7   C17  S36
CONECT      O28    2 C5   H28
CONECT      O37    2 S36  H37
CONECT      O38    1 S36
CONECT      O41    1 S36
CONECT      S36    4 C18  O37  O38  O41
CONECT      O39    2 S35  H39
CONECT      O40    1 S35
CONECT      O42    1 S35
CONECT      S35    4 C9   O39  O40  O42
CONECT      N1     2 C4   N2
CONECT      N2     2 C3   N1
CONECT      N19    3 C17  C20  H19
CONECT      N26    3 C67  C22  H26
CONECT      C20    3 N19  N21  N25
CONECT      N21    2 C20  C22
CONECT      C22    3 N26  N21  N23
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C20  C24
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H64    1 C64
CONECT      H79    1 O79
CONECT      H83    1 O83
CONECT      H58    1 C58
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H78    1 O78
CONECT      H91    1 O91
CONECT      H90    1 O90
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H29    1 O29
CONECT      H34    1 O34
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H28    1 O28
CONECT      H37    1 O37
CONECT      H39    1 O39
CONECT      H19    1 N19
CONECT      H26    1 N26
CONECT      H24    1 C24
END   
HET    RR6             97
HETSYN     RR6 AZO-DYE RR6 HAPTEN
HETNAM     RR6 3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENY
HETNAM   2 RR6 LAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAM
HETNAM   3 RR6 INO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DIS
HETNAM   4 RR6 ULFONIC ACID
FORMUL      RR6    C35 H25 N9 O22 S6

RESIDUE   RR8     58
CONECT      S1     4 N4   O17  O18  C29
CONECT      C2     4 C3   C5   C9   H2
CONECT      C3     4 C2   C7   C8   H3
CONECT      N4     3 S1   C8   C9
CONECT      C5     3 C2   N12  O20
CONECT      N6     3 C10  C11  C19
CONECT      C7     3 C3   N14  O21
CONECT      C8     4 C3   N4  H81C H82C
CONECT      C9     4 C2   N4  H91C H92C
CONECT      C10    3 N6   C22  O23
CONECT      C11    3 N6   C13  C24
CONECT      N12    3 C5   C15  H12
CONECT      C13    3 C11  C16  H13
CONECT      N14    3 C7   C28  H14
CONECT      C15    3 N12  C16  C25
CONECT      C16    3 C13  C15  F30
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 N6   C26  H19
CONECT      O20    1 C5
CONECT      O21    1 C7
CONECT      C22    3 C10  C27  H22
CONECT      O23    1 C10
CONECT      C24    3 C11  C25  H24
CONECT      C25    3 C15  C24  H25
CONECT      C26    3 C19  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N14  C34  C33
CONECT      C29    4 S1  H291 H292 H293
CONECT      F30    1 C16
CONECT      C31    3 CL3  C36  C35
CONECT      CL3    1 C31
CONECT      C34    3 C28  C35  H34
CONECT      C33    3 C28  C36  H33
CONECT      C36    3 C31  C33  H36
CONECT      C35    3 C31  C34  H35
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H12    1 N12
CONECT      H19    1 C19
CONECT      H14    1 N14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    RR8             58
HETNAM     RR8 (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC 
HETNAM   2 RR8 ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-
HETNAM   3 RR8 2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      RR8    C24 H22 Cl1 F1 N4 O5 S1

RESIDUE   RRA      9
CONECT      N03    3 C37 HN03 HN0A
CONECT      C37    4 N03  C38  H37 H37A
CONECT      C38    2 C37  C39
CONECT      C39    2 C38  H39
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
END   
HET    RRA              9
HETNAM     RRA prop-2-yn-1-amine
FORMUL      RRA    C3 H5 N1

RESIDUE   RRC     52
CONECT      OAP    2 CAQ  HAP
CONECT      CAQ    4 OAP  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAK  NAS  HAR
CONECT      CAK    4 CAR  CAI HAK1 HAK2
CONECT      CAI    4 CAK HAI1 HAI2 HAI3
CONECT      NAS    3 CAR  CAT  HAS
CONECT      CAT    3 NAS  NAU  NAL
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  NAW  CAN
CONECT      NAW    3 CAV  CAZ  CAX
CONECT      CAZ    4 NAW  CAY  CBA  HAZ
CONECT      CAY    4 CAZ HAY1 HAY2 HAY3
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      CAX    3 NAW  NAO  HAX
CONECT      CAN    3 CAV  NAO  CAM
CONECT      NAO    2 CAX  CAN
CONECT      NAL    2 CAT  CAM
CONECT      CAM    3 CAN  NAL  NAJ
CONECT      NAJ    3 CAM  CAD  HAJ
CONECT      CAD    4 NAJ  CAE HAD1 HAD2
CONECT      CAE    3 CAD  CAG  CAB
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAF  HAH
CONECT      CAF    3 CAH  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAE  CAC  HAB
CONECT      HAP    1 OAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAR    1 CAR
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAX    1 CAX
CONECT      HAJ    1 NAJ
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    RRC             52
HETNAM     RRC R-ROSCOVITINE
FORMUL      RRC    C19 H26 N6 O1

RESIDUE   RRG     51
CONECT      CAA    4 CAZ  H1   H2   H3
CONECT      CAZ    4 CAA  CAB  CAY  H4
CONECT      CAB    4 CAZ  H5   H6   H7
CONECT      CAY    3 CAZ  CAM  CAX
CONECT      CAM    3 CAY  CAI  H8
CONECT      CAI    3 CAM  CAH  H9
CONECT      CAH    3 CAI  CAL  H10
CONECT      CAL    3 CAH  CAX  H11
CONECT      CAX    3 CAY  CAL  CAW
CONECT      CAW    3 CAX  CAQ  CAP
CONECT      CAQ    3 CAW  CAO  H12
CONECT      CAO    3 CAQ  CAV  H13
CONECT      CAP    3 CAW  CAN  H14
CONECT      CAN    3 CAP  CAV  H15
CONECT      CAV    3 CAO  CAN  OAS
CONECT      OAS    2 CAV  CBA
CONECT      CBA    4 OAS  CAT  CAR  H16
CONECT      CAT    3 CBA  OAD  OAC
CONECT      OAD    1 CAT
CONECT      OAC    2 CAT  H17
CONECT      CAR    4 CBA  CAU  H18  H19
CONECT      CAU    3 CAR  CAJ  CAK
CONECT      CAJ    3 CAU  CAF  H20
CONECT      CAF    3 CAJ  CAE  H21
CONECT      CAE    3 CAF  CAG  H22
CONECT      CAG    3 CAE  CAK  H23
CONECT      CAK    3 CAU  CAG  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAZ
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAL
CONECT      H12    1 CAQ
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAN
CONECT      H16    1 CBA
CONECT      H17    1 OAC
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAJ
CONECT      H21    1 CAF
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAK
END   
HET    RRG             51
HETNAM     RRG (2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro
HETNAM   2 RRG panoic acid
FORMUL      RRG    C24 H24 O3

RESIDUE   RRH     51
CONECT      CAA    4 CAZ  H1   H2   H3
CONECT      CAZ    4 CAA  CAB  CAY  H4
CONECT      CAB    4 CAZ  H5   H6   H7
CONECT      CAY    3 CAZ  CAM  CAX
CONECT      CAM    3 CAY  CAI  H8
CONECT      CAI    3 CAM  CAH  H9
CONECT      CAH    3 CAI  CAL  H10
CONECT      CAL    3 CAH  CAX  H11
CONECT      CAX    3 CAY  CAL  CAW
CONECT      CAW    3 CAX  CAQ  CAP
CONECT      CAQ    3 CAW  CAO  H12
CONECT      CAO    3 CAQ  CAV  H13
CONECT      CAP    3 CAW  CAN  H14
CONECT      CAN    3 CAP  CAV  H15
CONECT      CAV    3 CAO  CAN  OAS
CONECT      OAS    2 CAV  CBA
CONECT      CBA    4 OAS  CAT  CAR  H16
CONECT      CAT    3 CBA  OAD  OAC
CONECT      OAD    2 CAT  H17
CONECT      OAC    1 CAT
CONECT      CAR    4 CBA  CAU  H18  H19
CONECT      CAU    3 CAR  CAJ  CAK
CONECT      CAJ    3 CAU  CAF  H20
CONECT      CAF    3 CAJ  CAE  H21
CONECT      CAE    3 CAF  CAG  H22
CONECT      CAG    3 CAE  CAK  H23
CONECT      CAK    3 CAU  CAG  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAZ
CONECT      H5     1 CAB
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAM
CONECT      H9     1 CAI
CONECT      H10    1 CAH
CONECT      H11    1 CAL
CONECT      H12    1 CAQ
CONECT      H13    1 CAO
CONECT      H14    1 CAP
CONECT      H15    1 CAN
CONECT      H16    1 CBA
CONECT      H17    1 OAD
CONECT      H18    1 CAR
CONECT      H19    1 CAR
CONECT      H20    1 CAJ
CONECT      H21    1 CAF
CONECT      H22    1 CAE
CONECT      H23    1 CAG
CONECT      H24    1 CAK
END   
HET    RRH             51
HETNAM     RRH (2R)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}pro
HETNAM   2 RRH panoic acid
FORMUL      RRH    C24 H24 O3

RESIDUE   RRO     15
CONECT      OAA    2 CAH  H1
CONECT      CAH    3 OAA  OAD  CAI
CONECT      OAD    1 CAH
CONECT      CAI    3 CAH  CAJ  NAF
CONECT      CAJ    3 CAI  BR   CAL
CONECT      BR     1 CAJ
CONECT      CAL    3 CAJ  OAC  NAG
CONECT      OAC    1 CAL
CONECT      NAG    3 CAL  CAK  H3
CONECT      CAK    3 NAG  OAB  NAF
CONECT      OAB    1 CAK
CONECT      NAF    3 CAI  CAK  H2
CONECT      H1     1 OAA
CONECT      H3     1 NAG
CONECT      H2     1 NAF
END   
HET    RRO             15
HETSYN     RRO 5-bromoorotic acid
HETNAM     RRO 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbox
HETNAM   2 RRO ylic acid
FORMUL      RRO    C5 H3 Br1 N2 O4

RESIDUE   RRP     49
CONECT      N29    2 C28  H29
CONECT      C28    3 N29  N30  C27
CONECT      N30    3 C28 H301 H302
CONECT      C27    3 C28  C26  C25
CONECT      C26    3 C27  C24  H26
CONECT      C24    3 C26  C22  C21
CONECT      C22    3 C24  C23  H22
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C27  C23  H25
CONECT      C21    4 C24  N2  H211 H212
CONECT      N2     3 C21  C8   C2
CONECT      C8     3 N2   O1   C4
CONECT      O1     1 C8
CONECT      C4     4 C8   N1   H41  H42
CONECT      N1     3 C4   C7   S4
CONECT      C7     4 N1   C2   H71  H72
CONECT      C2     4 N2   C7   H21 H22A
CONECT      S4     4 N1   O8   O9   C1
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      C1     3 S4   C3   S2
CONECT      C3     3 C1   C6   H3
CONECT      C6     3 C3   C5   C11
CONECT      C5     3 C6   S2   C10
CONECT      S2     2 C1   C5
CONECT      C10    3 C5   C14  H10
CONECT      C14    3 C10  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C14  C11  H15
CONECT      C11    3 C6   C15  H11
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
END   
HET    RRP             49
HETNAM     RRP 3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER
HETNAM   2 RRP AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RRP    C20 H19 Cl1 N4 O3 S2

RESIDUE   RRR     45
CONECT      N10    3 C4   C11  H10
CONECT      C4     3 N10  C5   C3
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      C12    3 C5   C11  H12
CONECT      C11    3 N10  C12  C13
CONECT      C13    4 C11  N14 H131 H132
CONECT      N14    3 C13  C17  C21
CONECT      C17    3 N14  O44  C18
CONECT      O44    1 C17
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  S28
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 N14  C20 H211 H212
CONECT      S28    4 N19  O37  O45  C29
CONECT      O37    1 S28
CONECT      O45    1 S28
CONECT      C29    3 S28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C35  S32
CONECT      C35    3 C31  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34 CL36  S32
CONECT     CL36    1 C33
CONECT      S32    2 C31  C33
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H35    1 C35
CONECT      H34    1 C34
END   
HET    RRR             45
HETNAM     RRR 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYR
HETNAM   2 RRR ROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
FORMUL      RRR    C18 H17 Cl1 N4 O3 S2

RESIDUE   RRS     69
CONECT      C1     3 O2   N1   C2
CONECT      O2     1 C1
CONECT      N1     3 C1   O1   HN1
CONECT      O1     2 N1   HO1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    RRS             69
HETNAM     RRS N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6
HETNAM   2 RRS .1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCI
HETNAM   3 RRS NAMIDE
FORMUL      RRS    C25 H36 N4 O4

RESIDUE   RRT     32
CONECT      SG     2 CB2  HSG
CONECT      CB2    4 SG   CA1 HB21 HB22
CONECT      CA1    4 CB2  CB1  N    HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1     3 O1   N    CA2
CONECT      O1     1 C1
CONECT      N      3 CA1  C1   H
CONECT      CA2    4 C1   C2  HA21 HA22
CONECT      C2     3 CA2  O2   O3
CONECT      O2     2 C2   HO2
CONECT      O3     1 C2
CONECT      HSG    1 SG
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H      1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HO2    1 O2
END   
HET    RRT             32
HETSYN     RRT 3-{[(1R)-1-BENZYL-2-SULFANYLETHYL]AMINO}-3-OXOPROPANOIC
HETSYN   2 RRT  ACID
HETNAM     RRT (R)-RETRO-THIORPHAN
FORMUL      RRT    C12 H15 N1 O3 S1

RESIDUE   RS1     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   CL2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O11
CONECT      C6     3 C1   C5   H6
CONECT      O11    2 C5   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  S22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      S22    4 C15  O23  O24  C25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      C25    4 S22  C26 H251 H252
CONECT      C26    4 C25  C29  C33  C40
CONECT      C29    4 C26  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C26  C32 H331 H332
CONECT      C40    3 C26  N41  O42
CONECT      N41    3 C40  O43  HN
CONECT      O42    1 C40
CONECT      O43    2 N41  HO
CONECT      CL2    1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HN     1 N41
CONECT      HO     1 O43
END   
HET    RS1             48
HETNAM     RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYD
HETNAM   2 RS1 RO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE
FORMUL      RS1    C19 H20 Cl1 N1 O6 S1

RESIDUE   RS2     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C1   C5   H6
CONECT      O12    2 C5   C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S23
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S23    4 C16  C24  O25  O26
CONECT      C24    4 S23  C27  C36  C40
CONECT      O25    1 S23
CONECT      O26    1 S23
CONECT      C27    4 C24  C28 H271 H272
CONECT      C28    3 C27  O31  N32
CONECT      O31    1 C28
CONECT      N32    3 C28  O33  HNW
CONECT      O33    2 N32  HOX
CONECT      C36    4 C24  C37 H361 H362
CONECT      C37    4 C36  O38 H371 H372
CONECT      O38    2 C37  C39
CONECT      C39    4 O38  C40 H391 H392
CONECT      C40    4 C24  C39 H401 H402
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HNW    1 N32
CONECT      HOX    1 O33
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
END   
HET    RS2             48
HETNAM     RS2 N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-P
HETNAM   2 RS2 YRAN-4-YL]-ACETAMIDE
FORMUL      RS2    C19 H21 N1 O6 S1

RESIDUE   RS3     52
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C4A
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C4A    3 C4   C10  N5
CONECT      C10    3 C4A  N1   N10
CONECT      N1     2 C2   C10
CONECT      N5     2 C4A  C5A
CONECT      C5A    3 N5   C6   C9A
CONECT      C6     3 C5A  C7   H6
CONECT      C7     3 C6   C7M  C8
CONECT      C7M    4 C7  H17M H27M H37M
CONECT      C8     3 C7   N8   C9
CONECT      N8     3 C8   C19  C20
CONECT      C19    4 N8  H119 H219 H319
CONECT      C20    4 N8  H120 H220 H320
CONECT      C9     3 C8   C9A  H9
CONECT      C9A    3 C5A  C9   N10
CONECT      N10    3 C10  C9A  C1'
CONECT      C1'    4 N10  C2' H11' H21'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT     H17M    1 C7M
CONECT     H27M    1 C7M
CONECT     H37M    1 C7M
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H320    1 C20
CONECT      H9     1 C9
CONECT     H11'    1 C1'
CONECT     H21'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT     HO5'    1 O5'
END   
HET    RS3             52
HETSYN     RS3 Roseoflavin
HETNAM     RS3 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dih
HETNAM   2 RS3 ydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol
FORMUL      RS3    C18 H23 N5 O6

RESIDUE   RS7     39
CONECT      C1     3 O19  O18  C2
CONECT      O19    1 C1
CONECT      O18    2 C1  HO18
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C10
CONECT      C10    2 C9   C11
CONECT      C11    2 C10  C12
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     HO18    1 O18
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    RS7             39
HETNAM     RS7 (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
FORMUL      RS7    C17 H20 O2

RESIDUE   RS8     47
CONECT      C1     3 N1   N2   N3
CONECT      N1     3 C1   H16  H17
CONECT      O1     1 C2
CONECT      C2     3 O1   N2   C3
CONECT      N2     2 C1   C2
CONECT      C3     3 C2   C4   N5
CONECT      N3     3 C1   C4   H15
CONECT      O2     1 C7
CONECT      C4     3 C3   N3   N4
CONECT      N4     2 C4   C5
CONECT      C5     3 N4   C6   C7
CONECT      N5     2 C3   C6
CONECT      C6     3 C5   N5   H14
CONECT      C7     3 O2   C5   N6
CONECT      N6     3 C7   C8   H13
CONECT      C8     4 N6   C9   H11  H12
CONECT      C9     3 C8   O3   N7
CONECT      O3     1 C9
CONECT      N7     3 C9   C10  H10
CONECT      C10    4 N7   C18  C11  H2
CONECT      C18    3 C10  O5   O4
CONECT      O5     1 C18
CONECT      C11    4 C10  C12  H3   H4
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H9
CONECT      C17    3 C12  C16  H5
CONECT      C14    3 C13  C15  H8
CONECT      C16    3 C17  C15  H6
CONECT      C15    3 C14  C16  H7
CONECT      O4     2 C18  H1
CONECT      H16    1 N1
CONECT      H17    1 N1
CONECT      H15    1 N3
CONECT      H14    1 C6
CONECT      H13    1 N6
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H10    1 N7
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H9     1 C13
CONECT      H5     1 C17
CONECT      H8     1 C14
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H1     1 O4
END   
HET    RS8             47
HETNAM     RS8 N-[(2-amino-4-oxo-1,4-dihydropteridin-7-yl)carbonyl]gly
HETNAM   2 RS8 cyl-L-phenylalanine
FORMUL      RS8    C18 H17 N7 O5

RESIDUE   RSA     26
CONECT      C13    2 C12  H13
CONECT      C12    2 C13  C11
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C1   C8   H9
CONECT      C1     4 C9   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   C8   C4
CONECT      C8     3 C9   C3   C7
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C7   C5   H6
CONECT      H13    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    RSA             26
HETNAM     RSA N-PROPARGYL-1(S)-AMINOINDAN
FORMUL      RSA    C12 H13 N1

RESIDUE   RSD    150
CONECT      O7     2 C7   C8
CONECT      O1     2 C1   H1
CONECT      O4     2 C4   H42
CONECT      O5     2 C2   C5
CONECT      O2     2 C2   C9
CONECT      O12    2 C12  C14
CONECT      O9     2 C12  C40
CONECT      O52    1 N10
CONECT      O53    1 N10
CONECT      O16    2 C16  C32
CONECT      O24    1 C24
CONECT      O22    1 C22
CONECT      O28    2 C28  H28
CONECT      O23    2 C23  C32
CONECT      O35    2 C35  C41
CONECT      O36    2 C36  H36
CONECT      O33    2 C33 H332
CONECT      O50    2 C50  C51
CONECT      O44    2 C44  H44
CONECT      O47    2 C47 H472
CONECT      O45    2 C45  C48
CONECT      O31    2 C31  C45
CONECT      N10    3 O52  O53  C10
CONECT      N39    4 C39  C42  C43 H392
CONECT      C1     4 O1   C3   C4   C7
CONECT      C2     4 O5   O2   C7   H2
CONECT      C3     4 C1  H31A H32A  H33
CONECT      C4     4 O4   C1   C5   H41
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 O7   C1   C2   H7
CONECT      C8     4 O7   H81  H82  H83
CONECT      C9     4 O2   C10  C14  H9
CONECT      C10    4 N10  C9   C11  C13
CONECT      C11    4 C10  C12 H112 H111
CONECT      C12    4 O12  O9   C11  H12
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 O12  C9   C15  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 O16  C18  C19
CONECT      C17    3 C20  C21  H17
CONECT      C18    3 C16  C21  C22
CONECT      C19    4 C16  C20  C23 H119
CONECT      C20    3 C17  C19  H20
CONECT      C21    4 C17  C18  C24 H221
CONECT      C22    3 O22  C18  C25
CONECT      C23    4 O23  C19  C34  C40
CONECT      C24    3 O24  C21  C27
CONECT      C25    3 C22  C27  C28
CONECT      C26    3 C29  C30  C37
CONECT      C27    3 C24  C25  C30
CONECT      C28    4 O28  C25  C29 H228
CONECT      C29    3 C26  C28  C31
CONECT      C30    4 C26  C27  H30 H301
CONECT      C31    4 O31  C29  C35  H31
CONECT      C32    4 O16  O23  C33  H32
CONECT      C33    4 O33  C32  C39 H331
CONECT      C34    4 C23 H341 H342 H343
CONECT      C35    4 O35  C31  C36  H35
CONECT      C36    4 O36  C35  C37  C38
CONECT      C37    4 C26  C36 H371 H372
CONECT      C38    4 C36 H381 H382 H383
CONECT      C39    4 N39  C33  C40 H391
CONECT      C40    4 O9   C23  C39  H40
CONECT      C41    4 O35 H411 H412 H413
CONECT      C42    4 N39 H421 H422 H423
CONECT      C43    4 N39 H431 H432 H433
CONECT      C44    4 O44  C46  C47  C50
CONECT      C45    4 O45  O31  C50  H45
CONECT      C46    4 C44 H461 H462 H463
CONECT      C47    4 O47  C44  C48 H471
CONECT      C48    4 O45  C47  C49  H48
CONECT      C49    4 C48 H491 H492 H493
CONECT      C50    4 O50  C44  C45  H50
CONECT      C51    4 O50 H511 H512 H513
CONECT      H1     1 O1
CONECT      H42    1 O4
CONECT      H28    1 O28
CONECT      H36    1 O36
CONECT     H332    1 O33
CONECT      H44    1 O44
CONECT     H472    1 O47
CONECT     H392    1 N39
CONECT      H2     1 C2
CONECT     H31A    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT     H119    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C21
CONECT     H228    1 C28
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H35    1 C35
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT      H48    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H50    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
END   
HET    RSD            150
HETNAM     RSD RESPINOMYCIN D
FORMUL      RSD    C51 H75 N2 O22 1+

RESIDUE   RSF     19
CONECT      C5     4 C6   O1   H15  H25
CONECT      C6     4 C5   C2   H16  H26
CONECT      O1     2 C5   C1
CONECT      C4     4 O2   C3   H14  H24
CONECT      O2     2 C4   C1
CONECT      C1     4 O1   O2   C2   H1
CONECT      C2     4 C6   C1   C3   H2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H14    1 C4
CONECT      H24    1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
END   
HET    RSF             19
HETNAM     RSF (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-ol
FORMUL      RSF    C6 H10 O3

RESIDUE   RSG     19
CONECT      C1     4 C2   O3   C4   H1
CONECT      O1     2 C3   C4
CONECT      C2     4 C1   C3   C6   H2
CONECT      O2     2 C3   C5
CONECT      C3     4 O1   C2   O2   H3
CONECT      O3     2 C1   HO3
CONECT      C4     4 C1   O1   H4   H4A
CONECT      C5     4 O2   C6   H5   H5A
CONECT      C6     4 C2   C5   H6   H6A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    RSG             19
HETNAM     RSG (3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol
FORMUL      RSG    C6 H10 O3

RESIDUE   RSH     24
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   H1
CONECT      C2     4 C1   C3   OT  H2C1
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      OT     2 C2   HT
CONECT      H1     1 O1
CONECT     H2C1    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      HT     1 OT
END   
HET    RSH             24
HETSYN     RSH D-2-KETO-3-DEOXYGALACTONATE
HETNAM     RSH 3-DEOXY-D-LYXO-HEXONIC ACID
FORMUL      RSH    C6 H12 O6

RESIDUE   RSM     30
CONECT      C2     4 C    H2   H2A  H2B
CONECT      C      3 C2   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     3 CG   OD1  CE
CONECT      OD1    1 SD
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      C3     3 CA   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    RSM             30
HETNAM     RSM (2S)-2-(acetylamino)-N-methyl-4-[(R)-methylsulfinyl]but
HETNAM   2 RSM anamide
FORMUL      RSM    C8 H16 N2 O3 S1

RESIDUE   RSO     17
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C12    4 C4   C13  O14  H12
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C12  C13
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    RSO             17
HETNAM     RSO R-STYRENE OXIDE
FORMUL      RSO    C8 H8 O1

RESIDUE   RSP     35
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     H5'A    1 C5'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    RSP             35
HETNAM     RSP 4-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidin
HETNAM   2 RSP e-2(1H)-thione
FORMUL      RSP    C9 H14 N3 O7 P1 S1

RESIDUE   RSQ     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    3 C5   O30  H10
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O30    1 C10
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H10    1 C10
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     H5'A    1 C5'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    RSQ             37
HETNAM     RSQ 5-formylcytidine 5'-(dihydrogen phosphate)
FORMUL      RSQ    C10 H14 N3 O9 P1

RESIDUE   RSS     67
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    RSS             67
HETNAM     RSS 5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONA
HETNAM   2 RSS DECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC A
HETNAM   3 RSS CID
FORMUL      RSS    C25 H35 N3 O4

RESIDUE   RST     23
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   H61  H62  H63
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    RST             23
HETNAM     RST RISTOSAMINE
FORMUL      RST    C6 H13 N1 O3

RESIDUE   RSV     26
CONECT      C4     3 C5   N12  C3
CONECT      C5     3 C4   C6   C15
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C8   C10  C1
CONECT      C8     3 C7   C11  H8
CONECT      C10    3 C7   S9   H10
CONECT      N12    2 C4   C13
CONECT      C13    3 N12  C14  N16
CONECT      C15    3 C5   C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      N16    3 C13 HN16 HN1A
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C7   C2
CONECT      C11    3 C8   S9   H11
CONECT      S9     2 C10  C11
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H11    1 C11
END   
HET    RSV             26
HETNAM     RSV 6-(thiophen-3-yl)quinolin-2-amine
FORMUL      RSV    C13 H10 N2 S1

RESIDUE   RSW     50
CONECT      O      1 C11
CONECT      CL     1 RU
CONECT      C1     3 N2   C9   C20
CONECT      N2     3 RU   C1   C3
CONECT      O2     1 C13
CONECT      C3     3 N2   C4   C8
CONECT      O3     1 C28
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C28  HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 O    C10  N12
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 O2   N12  C14
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  H18
CONECT      N19    3 RU   C18  C20
CONECT      C20    3 C1   C15  N19
CONECT      C21    4 C17 H121 H221 H321
CONECT      C22    4 RU   C23  C27  C28
CONECT      C23    4 RU   C22  C24  H23
CONECT      C24    4 RU   C23  C25  H24
CONECT      C25    4 RU   C24  C26  H25
CONECT      C26    4 RU   C25  C27  H26
CONECT      C27    4 RU   C22  C26  H27
CONECT      C28    3 O3   O4   C22
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN12    1 N12
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HO4    1 O4
END   
HET    RSW             50
HETNAM     RSW [(1,2,3,4,5,6-eta)-(1S,2R,3R,4R,5S,6S)-1-carboxycyclohe
HETNAM   2 RSW xane-1,2,3,4,5,6-hexayl](chloro)(3-methyl-5,7-dioxo-6,7
HETNAM   3 RSW -dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ide-
HETNAM   4 RSW kappa~2~N~1~,N~12~)ruthenium(1+)
FORMUL      RSW    C25 H16 Cl1 N3 O4 Ru1 1+

RESIDUE   RSX     34
CONECT      O1     1 P1
CONECT      P1     4 O1   O3   O2   C3
CONECT      O3     2 P1   HO3
CONECT      O2     2 P1   HO2
CONECT      C3     4 P1   P2   C4   C2
CONECT      P2     4 C3   O5   O4   O6
CONECT      O5     2 P2   HO5
CONECT      O4     1 P2
CONECT      O6     2 P2   HO6
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C1   N1   H5
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C5   C2   C9   H1
CONECT      C9     4 C1   C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   N1   H7   H7A
CONECT      N1     3 C5   C7   HN1
xxCONECT      HO3    1 O3
xxCONECT      HO2    1 O2
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
END   
HET    RSX             34
HETNAM     RSX (4aS,7aR)-octahydro-1H-cyclopenta[b]pyridine-6,6-diylbi
HETNAM   2 RSX s(phosphonic acid)
FORMUL      RSX    C8 H17 N1 O6 P2

RESIDUE   RSY     87
CONECT      C39    3 C37  C40  N44
CONECT      C43    3 C42  N44  H43
CONECT      C42    3 C43  C41  H42
CONECT      C37    3 C39  O38  N36
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C39  C41  H40
CONECT      O38    1 C37
CONECT      N44    2 C39  C43
CONECT      N36    3 C37  C32 HN36
CONECT      C32    4 N36  C33  C30  H32
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33  H34 H34A H34B
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C30    3 C32  O31  N29
CONECT      O31    1 C30
CONECT      N29    3 C30  C21 HN29
CONECT      C21    4 N29  C22  C19  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C28  C26  H27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      C19    4 C21  O20  C18  H19
CONECT      O20    2 C19 HO20
CONECT      C18    4 C19  C16  H18 H18A
CONECT      C16    3 C18  O17  N15
CONECT      O17    1 C16
CONECT      C10    3 O11  C12  N09
CONECT      N15    3 C16  C12 HN15
CONECT      O11    1 C10
CONECT     CL14    1 C13
CONECT      C12    4 C10  N15  C13  H12
CONECT      C13    4CL14  C12  H13 H13A
CONECT      N09    3 C10  C05 HN09
CONECT      C05    4 N09  C06  C04  H05
CONECT      C06    3 C05  O07  N08
CONECT      O07    1 C06
CONECT      C04    4 C05  C02  H04 H04A
CONECT      C02    4 C04  C01  C03  H02
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C03    4 C02  H03 H03A H03B
CONECT      N08    3 C06 HN08 HN0A
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     HN36    1 N36
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     HN29    1 N29
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN15    1 N15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN09    1 N09
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H02    1 C02
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT     HN08    1 N08
CONECT     HN0A    1 N08
END   
HET    RSY             87
HETNAM     RSY N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-
HETNAM   2 RSY 1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino
HETNAM   3 RSY }-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1
HETNAM   4 RSY -oxobutan-2-yl]pyridine-2-carboxamide
FORMUL      RSY    C31 H43 Cl1 N6 O6

RESIDUE   RSZ     83
CONECT      C10    3 C12  C09  N05
CONECT      C06    3 C07  N05  H06
CONECT      C07    3 C06  C08  H07
CONECT      C12    3 C10  O40  N01
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C10  C08  H09
CONECT      O40    1 C12
CONECT      N05    2 C10  C06
CONECT      N01    3 C12  C15 HN01
CONECT      C15    4 N01  C16  C17  H15
CONECT      C16    3 C15  O41  N02
CONECT      O41    1 C16
CONECT      C17    4 C15  C18  C19  H17
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  H19 H19A H19B
CONECT      N02    3 C16  C22 HN02
CONECT      C22    4 N02  C24  C23  H22
CONECT      C24    4 C22  C25  H24 H24A
CONECT      C25    3 C24  C11  C21
CONECT      C11    3 C25  C13  H11
CONECT      C21    3 C25  C20  H21
CONECT      C13    3 C11  C14  H13
CONECT      C20    3 C21  C14  H20
CONECT      C14    3 C13  C20  H14
CONECT      C23    4 C22  O42  C26  H23
CONECT      O42    2 C23 HO42
CONECT      C26    4 C23  C28  H26 H26A
CONECT      C28    3 C26  O43  N04
CONECT      O43    1 C28
CONECT      N04    3 C28  C31 HN04
CONECT      C31    4 N04  C32  C33  H31
CONECT      C32    3 C31  O44  N03
CONECT      O44    1 C32
CONECT      C33    4 C31  C34  H33 H33A
CONECT      C34    3 C33  C27  C36
CONECT      C27    3 C34  C29  H27
CONECT      C36    3 C34  C35  H36
CONECT      C29    3 C27  C30  H29
CONECT      C35    3 C36  C30  H35
CONECT      C30    3 C29  C35  H30
CONECT      N03    3 C32  C37 HN03
CONECT      C37    4 N03  C38  H37 H37A
CONECT      C38    2 C37  C39
CONECT      C39    2 C38  H39
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     HN01    1 N01
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT     HN02    1 N02
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     HO42    1 O42
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN04    1 N04
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H27    1 C27
CONECT      H36    1 C36
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H30    1 C30
CONECT     HN03    1 N03
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
END   
HET    RSZ             83
HETNAM     RSZ N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-ph
HETNAM   2 RSZ enyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenyl
HETNAM   3 RSZ pentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-
HETNAM   4 RSZ carboxamide
FORMUL      RSZ    C34 H39 N5 O5

RESIDUE    RT     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    RT              37
HETNAM     RT  RIBOSYLTHYMINE-5'-MONOPHOSPHATE
FORMUL      RT     C10 H15 N2 O9 P1

RESIDUE   RT0     33
CONECT      F35    1 C32
CONECT      C32    3 F35  C31  C33
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  C27
CONECT      C27    3 C29  N26  C28
CONECT      N26    2 C27  N25
CONECT      N25    2 N26  N24
CONECT      C28    3 C27  N24  H28
CONECT      N24    3 N25  C28  C22
CONECT      C22    4 N24  C21  C23  H22
CONECT      C21    4 C22  N9  H211 H212
CONECT      C23    4 C22  C8  H231 H232
CONECT      C8     4 C23  C6   N9   H8
CONECT      C6     3 C8   O7   OXT
CONECT      O7     1 C6
CONECT      N9     3 C21  C8   H1
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H8     1 C8
CONECT      H1     1 N9
CONECT      OXT    2 C6   HXT
CONECT      HXT    1 OXT
END   
HET    RT0             33
HETNAM     RT0 (2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrol
HETNAM   2 RT0 idine-2-carboxylic acid
FORMUL      RT0    C13 H13 F1 N4 O2

RESIDUE   RT1     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H6   H7
CONECT      C8     4 C7   P1   N    H8
CONECT      P1     4 C8   O1   O2   C9
CONECT      O1     2 P1   H10
CONECT      O2     1 P1
CONECT      N      3 C8   HN2  H2
CONECT      C9     4 P1   CA   H11  H12
CONECT      CA     4 C9   C11  C    H13
CONECT      C11    4 CA   H14  H15  H16
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H9     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN2    1 N
xxCONECT      H10    1 O1
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 CA
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C11
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    RT1             36
HETNAM     RT1 (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph
HETNAM   2 RT1 oryl]-2-methylpropanoic acid
FORMUL      RT1    C12 H18 N1 O4 P1

RESIDUE   RT3     49
CONECT      O30    1 S23
CONECT      S23    4 O30  O26  N29  C19
CONECT      O26    1 S23
CONECT      N29    3 S23 H129 H229
CONECT      C19    3 S23  C20  C18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20 CL22  C16
CONECT     CL22    1 C21
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C21  C17  N15
CONECT      N15    3 C16  C14 HN15
CONECT      C14    3 N15  O29  C13
CONECT      O29    1 C14
CONECT      C13    4 C14  S12 H113 H213
CONECT      S12    2 C13  C11
CONECT      C11    3 S12  O28  N2
CONECT      O28    1 C11
CONECT      N2     3 C11  C1   C3
CONECT      C1     4 N2   C6   H11  H21
CONECT      C3     3 N2   C7   C4
CONECT      C7     3 C3   C8   H7
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 C4   C6   H15  H25
CONECT      C6     4 C1   C5   H16  H26
CONECT      C10    3 C4   C9   H10
CONECT      C9     3 C10  C27  C8
CONECT      C27    4 C9  H127 H227 H327
CONECT      C8     3 C7   C9   H8
CONECT     H129    1 N29
CONECT     H229    1 N29
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     HN15    1 N15
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H11    1 C1
CONECT      H21    1 C1
CONECT      H7     1 C7
CONECT      H15    1 C5
CONECT      H25    1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      H10    1 C10
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT      H8     1 C8
END   
HET    RT3             49
HETSYN     RT3 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth
HETSYN   2 RT3 yl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
HETNAM     RT3 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-
HETNAM   2 RT3 methyl-3,4-dihydroquinoline-1(2H)-carbothioate
FORMUL      RT3    C19 H20 Cl1 N3 O4 S2

RESIDUE   RT7     46
CONECT     CL30    1 C4
CONECT      C4     3CL30  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3  CL29  C1
CONECT     CL29    1 C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C10  C1
CONECT      C10    4 C6   C9  H110 H210
CONECT      C9     4 C10  C8   H19  H29
CONECT      C8     4 C9   N7   H18  H28
CONECT      N7     3 C8   C1   C11
CONECT      C1     3 C2   C6   N7
CONECT      C11    3 N7   O22  S12
CONECT      O22    1 C11
CONECT      S12    2 C11  C13
CONECT      C13    4 S12  C14 H113 H213
CONECT      C14    3 C13  O23  N15
CONECT      O23    1 C14
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16 CL24  C18
CONECT     CL24    1 C17
CONECT      C18    3 C17  C19 H18A
CONECT      C19    3 C18  S25  C20
CONECT      S25    4 C19  N28  O27  O26
CONECT      N28    3 S25 H128 H228
CONECT      O27    1 S25
CONECT      O26    1 S25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     HN15    1 N15
CONECT     H18A    1 C18
CONECT     H128    1 N28
CONECT     H228    1 N28
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    RT7             46
HETSYN     RT7 S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoeth
HETSYN   2 RT7 yl) 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioat
HETSYN   3 RT7 e
HETNAM     RT7 S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,
HETNAM   2 RT7 8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate
FORMUL      RT7    C18 H16 Cl3 N3 O4 S2

RESIDUE   RT8     58
CONECT      O2     1 C6
CONECT      C6     3 O2   N2   C7
CONECT      N2     3 C6   C5   H2
CONECT      C5     3 N2   C4   C1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N1   H3
CONECT      N1     2 C3   C2
CONECT      C2     3 N1   C1   HA
CONECT      C1     3 C5   C2   H1
CONECT      C7     4 C6   N3   C16  H7
CONECT      N3     3 C7   C8   HB
CONECT      C8     3 N3   O1   C9
CONECT      O1     1 C8
CONECT      C9     4 C8   C15  C10  H9
CONECT      C15    4 C9   C14 H151 H152
CONECT      C14    4 C15  C12 H141 H142
CONECT      C12    4 C14  C13  C11  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C9   C11 H101 H102
CONECT      C16    4 C7   C17 H161 H162
CONECT      C17    3 C16  C20  C18
CONECT      C20    3 C17  C21  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C19  H24
CONECT      C19    3 C20  C24  N4
CONECT      N4     3 C19  C18  HC
CONECT      C18    3 C17  N4   H18
CONECT      H2     1 N2
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HA     1 C2
CONECT      HB     1 N3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HC     1 N4
END   
HET    RT8             58
HETNAM     RT8 NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4
HETNAM   2 RT8 -YL-D-TRYPTOPHANAMIDE
FORMUL      RT8    C24 H28 N4 O2

RESIDUE   RTA     73
CONECT      N2     3 RU   C7   C11
CONECT      N3     3 RU   C12  C16
CONECT      N4     3 RU   C17  C21
CONECT      N5     3 RU   C22  C23
CONECT      N6     3 RU   C27  C28
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11 H101
CONECT      C11    4 N2   C10  C21 H111
CONECT      C12    4 N3   C13  C22 H112
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 N3   C15  C27 H116
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 N4   C11  C20 H221
CONECT      C22    4 N5   C12  C26 H222
CONECT      C23    4 N5   C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C22  C25 H261 H262
CONECT      C27    4 N6   C16  C31 H227
CONECT      C28    4 N6   C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C27  C30 H311 H312
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H116    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C21
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H227    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    RTA             73
HETNAM     RTA (2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM 
HETNAM   2 RTA (II)
FORMUL      RTA    C25 H42 N5 Ru1 2+

RESIDUE   RTB     52
CONECT      N2     3 RU   C7   C11
CONECT      N3     3 RU   C12  C16
CONECT      N4     3 RU   C17  C21
CONECT      N5     3 RU   C22  C23
CONECT      N6     3 RU   C27  C28
CONECT      C7     3 N2   C8   H71
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   C11  C33
CONECT      C11    3 N2   C10  C21
CONECT      C12    3 N3   C13  C22
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 N3   C15  C27
CONECT      C17    3 N4   C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C21  C32
CONECT      C21    3 N4   C11  C20
CONECT      C22    3 N5   C12  C26
CONECT      C23    3 N5   C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C22  C25 H261
CONECT      C27    3 N6   C16  C31
CONECT      C28    3 N6   C29 H281
CONECT      C29    3 C28  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C27  C30 H311
CONECT      C32    3 C20  C33 H321
CONECT      C33    3 C10  C32 H331
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
END   
HET    RTB             52
HETNAM     RTB (2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIU
HETNAM   2 RTB M (II)
FORMUL      RTB    C27 H19 N5 Ru1 2+

RESIDUE   RTC      7
CONECT      RE     3 C1   C2   C3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      O3     1 C3
CONECT      C1     2 RE   O1
CONECT      C2     2 RE   O2
CONECT      C3     2 RE   O3
END   
HET    RTC              7
HETNAM     RTC RHENIUM (I) TRICARBONYL
FORMUL      RTC    C3 O3 Re1

RESIDUE   RTD     19
CONECT      O1     1 C
CONECT      C      3 O1   O2   CA
CONECT      O2     2 C    H1
CONECT      CA     4 C    S1   CB   HA
CONECT      S1     2 CA   H2
CONECT      CB     3 CA   CG1  CG2
CONECT      CG1    3 CB   CD1  HG1
CONECT      CD1    3 CG1  CE   HD1
CONECT      CE     3 CD1  CD2  HE
CONECT      CD2    3 CE   CG2  HD2
CONECT      CG2    3 CB   CD2  HG2
CONECT      H1     1 O2
CONECT      HA     1 CA
CONECT      H2     1 S1
CONECT      HG1    1 CG1
CONECT      HD1    1 CD1
CONECT      HE     1 CE
CONECT      HD2    1 CD2
CONECT      HG2    1 CG2
END   
HET    RTD             19
HETSYN     RTD alpha-mercaptophenylacetic acid, R-thiomandelic acid
HETNAM     RTD (2R)-phenyl(sulfanyl)ethanoic acid
FORMUL      RTD    C8 H8 O2 S1

RESIDUE   RTH     43
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   N7   C3
CONECT      C8     3 C9   N17  N7
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C20    4 C21  C22  C23  C19
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C20  H23 H23A H23B
CONECT      C19    2 C20  C18
CONECT      C18    2 C19  C12
CONECT      C12    3 C13  C18  C11
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C12  C16  C1
CONECT      C1     3 C4   C11  C2
CONECT      C9     3 C8   C10  H9
CONECT      N17    3 C8  HN17 HN1A
CONECT      N7     2 C6   C8
CONECT      C3     3 C6   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    RTH             43
HETNAM     RTH 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine
FORMUL      RTH    C21 H20 N2

RESIDUE   RTL     51
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C18
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    4 C14  O1  H151 H152
CONECT      O1     2 C15  HO1
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO1    1 O1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    RTL             51
HETNAM     RTL RETINOL
FORMUL      RTL    C20 H30 O1

RESIDUE   RTM     48
CONECT      N1     2 C6   C7
CONECT      N3     3 C13  C14  C12
CONECT      C4     3 C5   C1   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   C3
CONECT      C7     3 N1   C8   N2
CONECT      C8     3 C7   C10  C9
CONECT      C10    4 C8   C11  H10 H10A
CONECT      C13    4 N3   H13 H13A H13B
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C14  H19 H19A
CONECT      C14    4 N3   C15  C19  H14
CONECT      C12    3 N3   O1   C11
CONECT      O1     1 C12
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C9     3 C5   C8   H9
CONECT      C1     3 C4   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C6   C2   H3
CONECT      N2     3 C7   HN2 HN2A
CONECT      H4     1 C4
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
END   
HET    RTM             48
HETNAM     RTM 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanami
HETNAM   2 RTM de
FORMUL      RTM    C19 H25 N3 O1

RESIDUE   RTN     58
CONECT      C4     3 C5   N7   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 C9   N7   N28
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C20    3 N21  O29  C19
CONECT      C22    4 C23  C27  N21  H22
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C27    4 C22  C26  H27 H27A
CONECT      N21    3 C20  C22 HN21
CONECT      O29    1 C20
CONECT      C19    4 C20  C18  H19 H19A
CONECT      C18    4 C19  C9   H18 H18A
CONECT      C9     3 C8   C10  C18
CONECT      N7     2 C4   C8
CONECT      N28    3 C8  HN28 HN2A
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C11
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C11
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN21    1 N21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    RTN             58
HETNAM     RTN 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexy
HETNAM   2 RTN lpropanamide
FORMUL      RTN    C25 H29 N3 O1

RESIDUE   RTP     44
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O3B    2 PG   PB
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  N2   C5
CONECT      N2     2 N1   C3
CONECT      N3     3 C6  HN31 HN32
CONECT      C6     3 N3   O3   C3
CONECT      O3     1 C6
CONECT      C3     3 N2   C6   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    RTP             44
HETNAM     RTP RIBAVIRIN TRIPHOSPHATE
FORMUL      RTP    C8 H15 N4 O14 P3

RESIDUE   RTR     49
CONECT      N29    2 C28  H29
CONECT      C28    3 N29  N30  C27
CONECT      N30    3 C28 H301 H302
CONECT      C27    3 C28  C26  C25
CONECT      C26    3 C27  C24  H26
CONECT      C24    3 C26  C22  H24
CONECT      C22    3 C24  C23  C21
CONECT      C23    3 C22  C25  H23
CONECT      C25    3 C27  C23  H25
CONECT      C21    4 C22  N19 H211 H212
CONECT      N19    3 C21  C16  C17
CONECT      C16    3 N19  O20  C12
CONECT      O20    1 C16
CONECT      C12    4 C16  N7  H121 H122
CONECT      N7     3 C12  C13  S4
CONECT      C13    4 N7   C17 H131 H132
CONECT      C17    4 N19  C13 H171 H172
CONECT      S4     4 N7   O8   O9   C1
CONECT      O8     1 S4
CONECT      O9     1 S4
CONECT      C1     3 S4   C3   S2
CONECT      C3     3 C1   C6   H3
CONECT      C6     3 C3   C5   C11
CONECT      C5     3 C6   S2   C10
CONECT      S2     2 C1   C5
CONECT      C10    3 C5   C14  H10
CONECT      C14    3 C10  CL   C15
CONECT      CL     1 C14
CONECT      C15    3 C14  C11  H15
CONECT      C11    3 C6   C15  H11
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H3     1 C3
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H11    1 C11
END   
HET    RTR             49
HETNAM     RTR 4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPER
HETNAM   2 RTR AZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE
FORMUL      RTR    C20 H19 Cl1 N4 O3 S2

RESIDUE   RTY     40
CONECT      C      4 O    C6   CA   H
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      C1     4 C4   OH   H1   H1A
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   O2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C1   C3   H4   H4A
CONECT      C6     4 C    BR1  H6   H6A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 C1   CZ
CONECT      CZ     3 OH   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      H      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      O2     2 C2   H20
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      BR1    1 C6
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      H20    1 O2
END   
HET    RTY             40
HETNAM     RTY 4-{4-[(2S,3R)-2-amino-4-bromo-3-hydroxybutyl]phenoxy}bu
HETNAM   2 RTY tanoic acid
FORMUL      RTY    C14 H20 Br1 N1 O4

RESIDUE   RTZ     51
CONECT      CAA    4 NAV  HAA HAAA HAAB
CONECT      CAB    4 SAX  HAB HABA HABB
CONECT      CAC    3 CAD  CAH  HAC
CONECT      CAD    3 CAC  CAI  HAD
CONECT      CAE    4 CAF  CAG  HAE HAEA
CONECT      CAF    4 CAE  CAM  HAF HAFA
CONECT      CAG    4 CAE  CAP  HAG HAGA
CONECT      CAH    3 CAC  CAR  HAH
CONECT      CAI    3 CAD  CAT  HAI
CONECT      CAJ    3 CAK  CAQ  HAJ
CONECT      CAK    3 CAJ  CAU  HAK
CONECT      CAL    4 CAN  CAP  HAL HALA
CONECT      CAM    4 CAF  NAV  HAM HAMA
CONECT      CAN    4 CAL  NAW  HAN HANA
CONECT      CAO    3 CAQ  CAS  HAO
CONECT      CAP    4 CAG  CAL  NAV  HAP
CONECT      CAQ    3 CAJ  CAO  SAX
CONECT      CAR    3 CAH  CAT  NAW
CONECT      CAS    3 CAO  CAU  NAW
CONECT      CAT    3 CAI  CAR  SAY
CONECT      CAU    3 CAK  CAS  SAY
CONECT      NAV    3 CAA  CAM  CAP
CONECT      NAW    3 CAN  CAR  CAS
CONECT      SAX    2 CAB  CAQ
CONECT      SAY    2 CAT  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
END   
HET    RTZ             51
HETNAM     RTZ 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulf
HETNAM   2 RTZ anyl)-10H-phenothiazine
FORMUL      RTZ    C21 H26 N2 S2

RESIDUE    RU      1
END   
HET    RU               1
HETNAM     RU  RUTHENIUM ION
FORMUL      RU     Ru1 3+

RESIDUE   RU5     40
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 C12  C15
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C5   HN3
CONECT      C4     3 C3   N3   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      CLA    1 C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 CLA  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      OAB    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    RU5             40
HETNAM     RU5 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOX
HETNAM   2 RU5 AMIDE
FORMUL      RU5    C20 H14 Cl1 N3 O2

RESIDUE   RU6    150
CONECT      O9     2 C22  C26
CONECT      O7     2 C5   C22
CONECT      O8     2 C23  HO8
CONECT      O2     2 C1   C13
CONECT      O1     1 C1
CONECT      O12    1 C39
CONECT      O13    2 C39  C12
CONECT      O10    2 C6   C38
CONECT      O11    1 C9
CONECT      O3     2 C3   C14
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HO6
CONECT      O4     2 C14  C18
CONECT      N1     3 C24  C28  C29
CONECT      N2     3 C11  C39  C40
CONECT      N3     3 C43  C44  C51
CONECT      N4     2 C44  C45
CONECT      N5     2 C49  C50
CONECT      C1     3 O2   O1   C2
CONECT      C2     4 C1   C30  C3   H2
CONECT      C30    4 C2  H301 H302 H303
CONECT      C4     4 C31  C5   C3   H4
CONECT      C31    4 C4  H311 H312 H313
CONECT      C5     4 O7   C4   C6   H5
CONECT      C22    4 O9   O7   C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 N1   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      C28    4 N1  H281 H282 H283
CONECT      C29    4 N1  H291 H292 H293
CONECT      C6     4 O10  C5   C32  C7
CONECT      C32    4 C6  H321 H322 H323
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C33  C9   H8
CONECT      C33    4 C8  H331 H332 H333
CONECT      C9     3 O11  C8   C10
CONECT      C10    4 C9   C11  C34  H10
CONECT      C11    4 N2   C10  C12  H11
CONECT      C39    3 O12  O13  N2
CONECT      C13    4 O2   C12  C36  H13
CONECT      C12    4 O13  C11  C13  C35
CONECT      C35    4 C12 H351 H352 H353
CONECT      C38    4 O10 H381 H382 H383
CONECT      C40    4 N2   C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 N3   C42 H431 H432
CONECT      C44    3 N3   N4   H44
CONECT      C45    3 N4   C46  C51
CONECT      C46    3 C45  C47  C50
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 N5   C48  H49
CONECT      C50    3 N5   C46  H50
CONECT      C51    3 N3   C45  H51
CONECT      C34    4 C10 H341 H342 H343
CONECT      C36    4 C13  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      C3     4 O3   C2   C4   H3
CONECT      C14    4 O3   O4   C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 O5   C15  C19  C17
CONECT      C20    4 O5  H201 H202 H203
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 O6   C16  C18  H17
CONECT      C18    4 O4   C17  C21  H18
CONECT      C21    4 C18 H211 H212 H213
CONECT      HO8    1 O8
CONECT      HO6    1 O6
CONECT      H2     1 C2
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H4     1 C4
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    RU6            150
HETSYN     RU6 (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-D
HETSYN   2 RU6 IMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-
HETSYN   3 RU6 9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-
HETSYN   4 RU6 2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PY
HETSYN   5 RU6 RIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCL
HETSYN   6 RU6 O[12.3.0]HEPTADECANE-3,11,16-TRIONE
HETNAM     RU6 (3AS,4R,7R,8S,9S,10R,11R,13R,15R,15AR)-4-ETHYL-11-METHO
HETNAM   2 RU6 XY-3A,7,9,11,13,15-HEXAMETHYL-2,6,14-TRIOXO-1-[4-(4-PYR
HETNAM   3 RU6 IDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3
HETNAM   4 RU6 -(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADEC
HETNAM   5 RU6 AHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,
HETNAM   6 RU6 6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANO
HETNAM   7 RU6 SIDE
FORMUL      RU6    C51 H81 N5 O13

RESIDUE   RU7     27
CONECT      C10    4 C8  H101 H102 H103
CONECT      C8     4 C10  C9   C4   H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C4     4 C8   C5   C3   RU1
CONECT      C5     4 C4   C6   RU1  H5
CONECT      C6     4 C5   C1   RU1  H6
CONECT      C3     4 C4   C2   RU1  H3
CONECT      C2     4 C3   C1   RU1  H2
CONECT      C1     4 C6   C2   C7   RU1
CONECT      C7     4 C1   H71  H72  H73
CONECT      CL1    1 RU1
CONECT      CL2    1 RU1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    RU7             27
HETNAM     RU7 PARA-CYMENE RUTHENIUM CHLORIDE
FORMUL      RU7    C10 H14 Cl2 Ru1

RESIDUE   RU8     70
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  C11
CONECT      C03    3 C02  C05  H03
CONECT      C05    3 C03  C21  N46
CONECT      C06    3 C01  C08  H06
CONECT      C08    3 C06  N10  H08
CONECT      N10    3 C08  C11  RU1
CONECT      C11    3 C02  N10  C14
CONECT      N13    3 RU1  C14  C15
CONECT      C14    3 C11  N13  C21
CONECT      C15    3 N13  C17  H15
CONECT      C17    3 C15  C19  H17
CONECT      C19    3 C17  C21  H19
CONECT      C21    3 C05  C14  C19
CONECT      N22    3 RU1  C23  C27
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 N22  C26  C28
CONECT      C28    3 C27  C29  N33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  N33  H32
CONECT      N33    3 RU1  C28  C32
CONECT      N34    3 RU1  C35  C39
CONECT      C35    3 N34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 N34  C38  C40
CONECT      C40    3 C39  N41  C42
CONECT      N41    3 RU1  C40  C45
CONECT      C42    3 C40  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 N41  C44  H45
CONECT      N46    3 C05  C47 HN46
CONECT      C47    3 N46  O48  C49
CONECT      O48    1 C47
CONECT      C49    4 C47  I1   H49 H49A
CONECT      H01    1 C01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     HN46    1 N46
CONECT      I1     1 C49
CONECT      H49    1 C49
CONECT     H49A    1 C49
END   
HET    RU8             70
HETNAM     RU8 bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[2-iodo-N-(1,10-
HETNAM   2 RU8 phenanthrolin-5-yl-kappa~2~N~1~,N~10~)acetamide]rutheni
HETNAM   3 RU8 um(2+)
FORMUL      RU8    C34 H26 I1 N7 O1 Ru1 2+

RESIDUE   RU9     41
CONECT      C1     3 N1   C2   OAB
CONECT      N1     3 C1  H11N H12N
CONECT      O1     2 C12  C15
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C4   C5   HA
CONECT      C4     3 C3   N3   C6
CONECT      N4     2 C5   C6
CONECT      C5     3 N3   N4   C9
CONECT      C6     3 C4   N4   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 O1   C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 O1   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  OAC
CONECT      C20    3 C15  C19  H20
CONECT      OAB    1 C1
CONECT      OAC    2 C19  HAC
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      HA     1 N3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HAC    1 OAC
END   
HET    RU9             41
HETNAM     RU9 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-C
HETNAM   2 RU9 ARBOXAMIDE
FORMUL      RU9    C20 H15 N3 O3

RESIDUE   RUA     95
CONECT      C38    4 C17 H381 H382 H383
CONECT      C17    3 C38  C18  C16
CONECT      C18    4 C17  C19  H18 H181
CONECT      C19    4 C18  N14  C20 H119
CONECT      C16    3 C17  C15  H16
CONECT      C15    4 C16  N14  H15 H151
CONECT      N14    3 C19  C15  RU
CONECT      N25    3 RU   C24  C20
CONECT      C24    4 N25  C23  H24 H241
CONECT      C23    4 C24  C22  H23 H231
CONECT      C20    4 C19  N25  C21 H220
CONECT      C21    4 C20  C22  H21 H211
CONECT      C22    4 C23  C21  C39 H222
CONECT      C39    4 C22 H391 H392 H393
CONECT      N2     3 RU   C3   C7
CONECT      C3     4 N2   C4   H3   H31
CONECT      C4     4 C3   C5   H4   H41
CONECT      C5     4 C4   C6   H5   H51
CONECT      C7     4 N2   C6   C8   H77
CONECT      C6     4 C5   C7   H6   H61
CONECT      C8     4 C7   C9   N13  H88
CONECT      C9     4 C8   C10  H9   H91
CONECT      C10    4 C9   C11  H10 H101
CONECT      C11    4 C10  C12  H11 H111
CONECT      C12    4 C11  N13  H12 H121
CONECT      N13    3 RU   C8   C12
CONECT      N26    3 RU   C27  C31
CONECT      C27    4 N26  C28  H27 H271
CONECT      C28    4 C27  C29  H28 H281
CONECT      C29    4 C28  C30  H29 H291
CONECT      C31    4 N26  C30  C32 H331
CONECT      C30    4 C29  C31  H30 H301
CONECT      C32    4 C31  C33  N37 H332
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H341
CONECT      C35    4 C34  C36  H35 H351
CONECT      C36    4 C35  N37  H36 H361
CONECT      N37    3 RU   C32  C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H18    1 C18
CONECT     H181    1 C18
CONECT     H119    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H151    1 C15
CONECT      H24    1 C24
CONECT     H241    1 C24
CONECT      H23    1 C23
CONECT     H231    1 C23
CONECT     H220    1 C20
CONECT      H21    1 C21
CONECT     H211    1 C21
CONECT     H222    1 C22
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H3     1 C3
CONECT      H31    1 C3
CONECT      H4     1 C4
CONECT      H41    1 C4
CONECT      H5     1 C5
CONECT      H51    1 C5
CONECT      H77    1 C7
CONECT      H6     1 C6
CONECT      H61    1 C6
CONECT      H88    1 C8
CONECT      H9     1 C9
CONECT      H91    1 C9
CONECT      H10    1 C10
CONECT     H101    1 C10
CONECT      H11    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H121    1 C12
CONECT      H27    1 C27
CONECT     H271    1 C27
CONECT      H28    1 C28
CONECT     H281    1 C28
CONECT      H29    1 C29
CONECT     H291    1 C29
CONECT     H331    1 C31
CONECT      H30    1 C30
CONECT     H301    1 C30
CONECT     H332    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H341    1 C34
CONECT      H35    1 C35
CONECT     H351    1 C35
CONECT      H36    1 C36
CONECT     H361    1 C36
END   
HET    RUA             95
HETNAM     RUA (4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)
FORMUL      RUA    C32 H56 N6 Ru1

RESIDUE   RUB     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    RUB             30
HETNAM     RUB RIBULOSE-1,5-DIPHOSPHATE
FORMUL      RUB    C5 H12 O11 P2

RESIDUE   RUC     13
CONECT      C29    4RU11  C30  C28  H29
CONECT      C30    4RU11  C29  C31  H30
CONECT      C31    4RU11  C30  C26  H31
CONECT      C26    4RU11  C31  C27  H26
CONECT      C27    4RU11  C26  C28  H27
CONECT      C28    4RU11  C29  C27  H28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    RUC             13
HETNAM     RUC (eta6-benzene)ruthenium
FORMUL      RUC    C6 H6 Ru1

RESIDUE   RUF     48
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N2     3 C1   C3   C26
CONECT      C3     3 N2   N4   C21
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N12
CONECT      N6     3 C5   C7   C11
CONECT      C7     4 N6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 N6   C10  H11 H11A
CONECT      N12    3 C5   C13  C21
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18 CL20
CONECT     CL20    1 C19
CONECT      C21    3 C3   N12  C22
CONECT      C22    3 C21  O23  N24
CONECT      O23    1 C22
CONECT      N24    3 C22  C25  C26
CONECT      C25    4 N24  H25 H25A H25B
CONECT      C26    3 N2   N24  O27
CONECT      O27    1 C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    RUF             48
HETNAM     RUF 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-di
HETNAM   2 RUF hydro-1H-purine-2,6-dione
FORMUL      RUF    C18 H21 Cl1 N6 O2

RESIDUE   RUG     33
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   N1   H1
CONECT      N1     3 C1   C7   N2
CONECT      C7     3 N1   C8   H7
CONECT      N2     2 N1   N3
CONECT      N3     2 N2   C8
CONECT      C8     3 C7   N3   C9
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   HO9
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
END   
HET    RUG             33
HETNAM     RUG 1-beta-D-glucopyranosyl-4-(hydroxymethyl)-1H-1,2,3-tria
HETNAM   2 RUG zole
FORMUL      RUG    C9 H15 N3 O6

RESIDUE   RUL    124
CONECT      N15    3 RU3  C65  C69
CONECT      C65    3 N15  C66  H45
CONECT      C66    3 C65  C67  H46
CONECT      C67    3 C66  C68  H47
CONECT      C68    3 C67  C69  C70
CONECT      C69    3 N15  C68  C75
CONECT      C70    3 C68  N16  C76
CONECT      N16    2 C70 C102
CONECT      N17    3 RU3  C71  C75
CONECT      C71    3 N17  C72  H48
CONECT      C72    3 C71  C73  H49
CONECT      C73    3 C72  C74  H50
CONECT      C74    3 C73  C75  C76
CONECT      C75    3 C69  N17  C74
CONECT      C76    3 C70  C74  N18
CONECT      N18    2 C76 C108
CONECT      N19    3 RU3  C77  C81
CONECT      C77    3 N19  C78  H51
CONECT      C78    3 C77  C79  H52
CONECT      C79    3 C78  C80  H53
CONECT      C80    3 C79  C81  H54
CONECT      C81    3 N19  C80  C86
CONECT      N20    3 RU3  C82  C86
CONECT      C82    3 N20  C83  H55
CONECT      C83    3 C82  C84  H56
CONECT      C84    3 C83  C85  H57
CONECT      C85    3 C84  C86  H58
CONECT      C86    3 C81  N20  C85
CONECT      N21    3 RU3  C87  C91
CONECT      C87    3 N21  C88  H59
CONECT      C88    3 C87  C89  H60
CONECT      C89    3 C88  C90  H61
CONECT      C90    3 C89  C91  H62
CONECT      C91    3 N21  C90  C96
CONECT      N22    3 RU3  C92  C96
CONECT      C92    3 N22  C93  H63
CONECT      C93    3 C92  C94  H64
CONECT      C94    3 C93  C95  H65
CONECT      C95    3 C94  C96  H66
CONECT      C96    3 C91  N22  C95
CONECT      N23    3 RU4  C97 C101
CONECT      C97    3 N23  C98  H67
CONECT      C98    3 C97  C99  H68
CONECT      C99    3 C98 C100  H69
CONECT     C100    3 C99 C101 C102
CONECT     C101    3 N23 C100 C107
CONECT     C102    3 N16 C100 C108
CONECT      N24    3 RU4 C103 C107
CONECT     C103    3 N24 C104  H70
CONECT     C104    3C103 C105  H71
CONECT     C105    3C104 C106  H72
CONECT     C106    3C105 C107 C108
CONECT     C107    3C101  N24 C106
CONECT     C108    3 N18 C102 C106
CONECT      N25    3 RU4 C109 C113
CONECT     C109    3 N25 C110  H73
CONECT     C110    3C109 C111  H74
CONECT     C111    3C110 C112  H75
CONECT     C112    3C111 C113  H76
CONECT     C113    3 N25 C112 C118
CONECT      N26    3 RU4 C114 C118
CONECT     C114    3 N26 C115  H77
CONECT     C115    3C114 C116  H78
CONECT     C116    3C115 C117  H79
CONECT     C117    3C116 C118  H80
CONECT     C118    3C113  N26 C117
CONECT      N27    3 RU4 C119 C123
CONECT     C119    3 N27 C120  H81
CONECT     C120    3C119 C121  H82
CONECT     C121    3C120 C122  H83
CONECT     C122    3C121 C123  H84
CONECT     C123    3 N27 C122 C128
CONECT      N28    3 RU4 C124 C128
CONECT     C124    3 N28 C125  H85
CONECT     C125    3C124 C126  H86
CONECT     C126    3C125 C127  H87
CONECT     C127    3C126 C128  H88
CONECT     C128    3C123  N28 C127
CONECT      H45    1 C65
CONECT      H46    1 C66
CONECT      H47    1 C67
CONECT      H48    1 C71
CONECT      H49    1 C72
CONECT      H50    1 C73
CONECT      H51    1 C77
CONECT      H52    1 C78
CONECT      H53    1 C79
CONECT      H54    1 C80
CONECT      H55    1 C82
CONECT      H56    1 C83
CONECT      H57    1 C84
CONECT      H58    1 C85
CONECT      H59    1 C87
CONECT      H60    1 C88
CONECT      H61    1 C89
CONECT      H62    1 C90
CONECT      H63    1 C92
CONECT      H64    1 C93
CONECT      H65    1 C94
CONECT      H66    1 C95
CONECT      H67    1 C97
CONECT      H68    1 C98
CONECT      H69    1 C99
CONECT      H70    1C103
CONECT      H71    1C104
CONECT      H72    1C105
CONECT      H73    1C109
CONECT      H74    1C110
CONECT      H75    1C111
CONECT      H76    1C112
CONECT      H77    1C114
CONECT      H78    1C115
CONECT      H79    1C116
CONECT      H80    1C117
CONECT      H81    1C119
CONECT      H82    1C120
CONECT      H83    1C121
CONECT      H84    1C122
CONECT      H85    1C124
CONECT      H86    1C125
CONECT      H87    1C126
CONECT      H88    1C127
END   
HET    RUL            124
HETNAM     RUL tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy
HETNAM   2 RUL rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap
HETNAM   3 RUL pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
FORMUL      RUL    C64 H44 N14 Ru2 4+

RESIDUE   RUM     42
CONECT      N17    1 C16
CONECT      C16    2 N17  C15
CONECT      C15    3 C16  C14  C10
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C9
CONECT      C9     4 C10  N2   H9   H9A
CONECT      N2     3 C9   C3   C1
CONECT      C3     3 N2   N4   N18
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   BR7  C1
CONECT      BR7    1 C6
CONECT      C1     3 N2   C6   O8
CONECT      O8     1 C1
CONECT      N18    3 C3   C23  C19
CONECT      C23    4 N18  C22  H23 H23A
CONECT      C22    4 C23  N24  C21  H22
CONECT      N24    3 C22 HN24 HN2A
CONECT      C21    4 C22  C20  H21 H21A
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 N18  C20  H19 H19A
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H22    1 C22
CONECT     HN24    1 N24
CONECT     HN2A    1 N24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
END   
HET    RUM             42
HETNAM     RUM 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimid
HETNAM   2 RUM in-1(6H)-yl}methyl)benzonitrile
FORMUL      RUM    C17 H18 Br1 N5 O1

RESIDUE   RUN     93
CONECT      C1'    3 O1'  C2D  C5'
CONECT      O1'    1 C1'
CONECT      C2D    4 C1'  C3'  C4D  H2'
CONECT      C3'    4 C2D H3'1 H3'2 H3'3
CONECT      C4D    4 C2D H4'1 H4'2 H4'3
CONECT      N1'    3 C2'  C5'  HN1
CONECT      C2'    3 N1'  N3'  C1
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  C5'  H4'
CONECT      C5'    3 C1'  N1'  C4'
CONECT      C1     4 C2'  C2   CA   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N5   CB   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   N8   C10  H7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   OC
CONECT      O9     1 C9
CONECT      C10    4 C7   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      CA     4 C1   C1A  HA1  HA2
CONECT      C1A    3 CA   C2A  C6A
CONECT      C2A    3 C1A  C3A  H2A
CONECT      C3A    3 C2A  C4A  H3A
CONECT      C4A    3 C3A  C5A  H4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C1A  C5A  H6A
CONECT      CB     4 C4   C1B  HB1  HB2
CONECT      C1B    3 CB   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      OC     2 C9   CC
CONECT      CC     4 OC   C1C  HC1  HC2
CONECT      C1C    3 CC   C2C  C6C
CONECT      C2C    3 C1C  C3C  H2C
CONECT      C3C    3 C2C  C4C  H3C
CONECT      C4C    3 C3C  C5C  H4C
CONECT      C5C    3 C4C  C6C  H5C
CONECT      C6C    3 C1C  C5C  H6C
CONECT      H2'    1 C2D
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
CONECT     H4'1    1 C4D
CONECT     H4'2    1 C4D
CONECT     H4'3    1 C4D
CONECT      HN1    1 N1'
CONECT      H4'    1 C4'
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT      H6C    1 C6C
END   
HET    RUN             93
HETSYN     RUN SB206343
HETNAM     RUN 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL
HETNAM   2 RUN ]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOL
HETNAM   3 RUN E
FORMUL      RUN    C38 H46 N4 O5

RESIDUE   RUO      4
CONECT      O1     3 RU1  RU2  RU3
CONECT      RU1    1 O1
CONECT      RU2    1 O1
CONECT      RU3    1 O1
END   
HET    RUO              4
HETNAM     RUO oxo-centered triruthenium cluster
FORMUL      RUO    O1 Ru3

RESIDUE   RUP     73
CONECT      C1     4 C6   C5   C2   H1
CONECT      C6     4 C1   C9   H61  H62
CONECT      C9     4 C6   N10  C8   C11
CONECT      N10    3 C9   C12  H10
CONECT      C12    3 N10  O17  N13
CONECT      O17    1 C12
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 N13  C26  C15  H14
CONECT      C26    3 C14  O31  N27
CONECT      O31    1 C26
CONECT      N27    3 C26  C28  H27
CONECT      C28    4 N27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  C36  C32
CONECT      C36    3 C30  C35  H36
CONECT      C35    3 C36  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C30  C33  H32
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C22  C18
CONECT      C22    3 C16  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C23  C18
CONECT      C23    3 C19  N25  N24
CONECT      N25    3 C23 H251 H252
CONECT      N24    2 C23  H24
CONECT      C18    3 C16  C19  H18
CONECT      C8     4 C9   C7   H81  H82
CONECT      C11    4 C9   C4  H111 H112
CONECT      C4     4 C11  C5   C3   H4
CONECT      C5     4 C1   C4   H51  H52
CONECT      C3     4 C4   C7   H31 H32A
CONECT      C2     4 C1   C7  H21A H22A
CONECT      C7     4 C8   C3   C2   H7
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H10    1 N10
CONECT      H13    1 N13
CONECT      H14    1 C14
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H36    1 C36
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H24    1 N24
CONECT      H18    1 C18
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H7     1 C7
END   
HET    RUP             73
HETNAM     RUP (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHEN
HETNAM   2 RUP YL)-N-PHENETHYL-PROPIONAMIDE
FORMUL      RUP    C29 H37 N5 O2

RESIDUE   RUR     79
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      C1A    3 CHA  C2A  NA
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  C3A  NA
CONECT      CMA    4 C3A  HMA HMAA HMAB
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H31
CONECT      C1B    3 CHB  C2B  NB
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  C3B  NB
CONECT      CMB    4 C2B  HMB HMBA HMBB
CONECT      CAB    4 C3B  CBB  HAB  H33
CONECT      CBB    4 CAB  HBB HBBA  H34
CONECT      C1C    3 CHC  C2C  NC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  C3C  NC
CONECT      CMC    4 C2C  HMC HMCA HMCB
CONECT      CAC    4 C3C  CBC  HAC  H35
CONECT      CBC    4 CAC  HBC HBCA  H36
CONECT      C1D    3 CHD  C2D  ND
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  C3D  ND
CONECT      CMD    4 C2D  HMD HMDA HMDB
CONECT      CAD    4 C3D  CBD  HAD HADA
CONECT      CBD    4 CAD  CGD  HBD HBDA
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H32
CONECT      RU     4 NA   NB   NC   ND
CONECT      NA     3 C1A  C4A  RU
CONECT      NB     3 C1B  C4B  RU
CONECT      NC     3 C1C  C4C  RU
CONECT      ND     3 C1D  C4D  RU
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMAA    1 CMA
CONECT     HMAB    1 CMA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HMB    1 CMB
CONECT     HMBA    1 CMB
CONECT     HMBB    1 CMB
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HMC    1 CMC
CONECT     HMCA    1 CMC
CONECT     HMCB    1 CMC
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HMD    1 CMD
CONECT     HMDA    1 CMD
CONECT     HMDB    1 CMD
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      H31    1 O2A
CONECT      H32    1 O2D
CONECT      H33    1 CAB
CONECT      H34    1 CBB
CONECT      H35    1 CAC
CONECT      H36    1 CBC
END   
HET    RUR             79
HETSYN     RUR MESOPORPHYRIN IX CONTAINING RU
HETNAM     RUR [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphyrin-2,18
HETNAM   2 RUR -diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]
HETNAM   3 RUR ruthenium
FORMUL      RUR    C34 H36 N4 O4 Ru1

RESIDUE   RUS     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   SE2  N3
CONECT      SE2    2 C2  HSE2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HSE2    1 SE2
END   
HET    RUS             34
HETNAM     RUS 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimid
HETNAM   2 RUS in-4(1H)-one
FORMUL      RUS    C9 H13 N2 O8 P1 Se1

RESIDUE   RUT     73
CONECT      O1     2 C1   C8
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   C16
CONECT      C3     3 C2   O3   C9
CONECT      O3     1 C3
CONECT      C4     3 O4   C5   C9
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O5   C7
CONECT      O5     2 C6   HO5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C1   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O6   C13
CONECT      O6     2 C12  HO6
CONECT      C13    3 C12  O7   C14
CONECT      O7     2 C13  HO7
CONECT      C14    3 C13  C15  H2
CONECT      C15    3 C10  C14  H1
CONECT      C16    4 O2   C17  O11  H16
CONECT      C17    4 C16  O8   C18  H17
CONECT      O8     2 C17  HO8
CONECT      C18    4 C17  O9   C19  H18
CONECT      O9     2 C18  HO9
CONECT      C19    4 C18  O10  C20  H19
CONECT      O10    2 C19  H10
CONECT      C20    4 C19  C21  O11  H20
CONECT      C21    4 C20  O12 H211 H212
CONECT      O11    2 C16  C20
CONECT      C22    4 O12  C23  O16  H22
CONECT      O12    2 C21  C22
CONECT      C23    4 C22  O13  C24  H23
CONECT      O13    2 C23  H13
CONECT      C24    4 C23  O14  C25  H24
CONECT      O14    2 C24  H14
CONECT      C25    4 C24  O15  C26  H25
CONECT      O15    2 C25  H15
CONECT      C26    4 C25  C27  O16  H26
CONECT      C27    4 C26 H271 H272 H273
CONECT      O16    2 C22  C26
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      H2     1 C14
CONECT      H1     1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO8    1 O8
CONECT      H18    1 C18
CONECT      HO9    1 O9
CONECT      H19    1 C19
CONECT      H10    1 O10
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H13    1 O13
CONECT      H24    1 C24
CONECT      H14    1 O14
CONECT      H25    1 C25
CONECT      H15    1 O15
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    RUT             73
HETSYN     RUT 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-
HETSYN   2 RUT 3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOP
HETSYN   3 RUT YRANOSIDE
HETNAM     RUT RUTIN
FORMUL      RUT    C27 H30 O16

RESIDUE   RVA     34
CONECT      C      3 C1   OA   OB
CONECT      C'     3 C7   OA'  OB'
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C'   O3   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      OA'    2 C'  HOA'
CONECT      OB'    1 C'
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HOA    1 OA
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HOA'    1 OA'
END   
HET    RVA             34
HETNAM     RVA 3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic
HETNAM   2 RVA  acid
FORMUL      RVA    C16 H12 O6

RESIDUE   RVB     33
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      OA'    1 C'
CONECT      OA     2 C    HOA
CONECT      OB'    2 C'  HOB'
CONECT      OB     1 C
CONECT      O2     2 C2   HO2
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C1   H6
CONECT      O3     2 C7   C3
CONECT      C'     3 OA'  OB'  C7
CONECT      C      3 OA   OB   C1
CONECT      C7     3 C8   O3   C'
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C4   O3   C2
CONECT      C1     3 C6   C    C2
CONECT      C9     4 C10  C11  C8   H9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HOA    1 OA
CONECT     HOB'    1 OB'
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
END   
HET    RVB             33
HETNAM     RVB 3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxy
HETNAM   2 RVB benzoic acid
FORMUL      RVB    C13 H14 O6

RESIDUE   RVC     31
CONECT      OB'    1 C'
CONECT      OB     2 C    HOB
CONECT      OA'    2 C'  HOA'
CONECT      OA     1 C
CONECT      O2     2 C2   HO2
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C1   H6
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C11    4 C10  C9   H11 H11A
CONECT      O3     2 C7   C3
CONECT      C'     3 OB'  OA'  C7
CONECT      C      3 OB   OA   C1
CONECT      C7     3 C8   O3   C'
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C4   O3   C2
CONECT      C1     3 C6   C    C2
CONECT      C9     4 C8   C10  C11  H9
CONECT      HOB    1 OB
CONECT     HOA'    1 OA'
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
END   
HET    RVC             31
HETNAM     RVC 3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe
HETNAM   2 RVC nzoic acid
FORMUL      RVC    C13 H12 O6

RESIDUE   RVD     30
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAM
CONECT      OAC    2 CAN HOAC
CONECT      OAD    2 CAM HOAD
CONECT      OAE    1 CAN
CONECT      OAF    2 CAP HOAF
CONECT      CAG    3 CAK  CAO  HAG
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAQ  HAI
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAK    4 CAA  CAG  HAK HAKA
CONECT      OAL    2 CAO  CAQ
CONECT      CAM    3 OAB  OAD  CAO
CONECT      CAN    3 OAC  OAE  CAR
CONECT      CAO    3 CAG  OAL  CAM
CONECT      CAP    3 OAF  CAQ  CAR
CONECT      CAQ    3 CAI  OAL  CAP
CONECT      CAR    3 CAJ  CAN  CAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    RVD             30
HETNAM     RVD 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic a
HETNAM   2 RVD cid
FORMUL      RVD    C12 H12 O6

RESIDUE   RVE     24
CONECT      C8     3 C7   H8   H8A
CONECT      OA'    2 C'  HOA'
CONECT      OB     1 C
CONECT      OB'    1 C'
CONECT      OA     2 C    HOA
CONECT      O2     2 C2   HO2
CONECT      C5     3 C4   C6   HAG
CONECT      C4     3 C5   C3   HAH
CONECT      C6     3 C5   C1   HAI
CONECT      O3     2 C7   C3
CONECT      C'     3 OA'  OB'  C7
CONECT      C      3 OB   OA   C1
CONECT      C7     3 C8   O3   C'
CONECT      C3     3 C4   O3   C2
CONECT      C2     3 O2   C3   C1
CONECT      C1     3 C6   C    C2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HOA'    1 OA'
CONECT      HOA    1 OA
CONECT      HO2    1 O2
CONECT      HAG    1 C5
CONECT      HAH    1 C4
CONECT      HAI    1 C6
END   
HET    RVE             24
HETNAM     RVE 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
FORMUL      RVE    C10 H8 O6

RESIDUE   RVI     70
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   C17
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   C8   C10
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C7   C11  H10
CONECT      C15    3 C19  C14  C16
CONECT      C17    4 C5   H17 H17A H17B
CONECT      C20    4 C21  C31  C19  H20
CONECT      C21    3 C20  N22  O30
CONECT      C24    4 C25  C29  C23  H24
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C29    4 C24  C28  H29 H29A
CONECT      C23    4 C24  N22  H23 H23A
CONECT      N22    3 C21  C23 HN22
CONECT      O30    1 C21
CONECT      C31    4 C20  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C19    4 C15  C20  H19 H19A
CONECT      C14    3 C15  N13  N18
CONECT      N13    2 C14  C12
CONECT      N18    3 C14 HN18 HN1A
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C10  C16  C12
CONECT      C12    3 N13  C11  C9
CONECT      C9     3 C8   C12  H9
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN22    1 N22
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H16    1 C16
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    RVI             70
HETSYN     RVI 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexy
HETSYN   2 RVI lmethyl)pentanamide
HETNAM     RVI (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl
HETNAM   2 RVI }-N-(cyclohexylmethyl)pentanamide
FORMUL      RVI    C29 H37 N3 O1

RESIDUE   RVP     34
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O3P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   N4
CONECT      C8     3 N9   N7   HC8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   N4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   HN1  HN2
CONECT      N4     2 N9   C5
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      HC8    1 C8
CONECT      HN1    1 N1
CONECT      HN2    1 N1
END   
HET    RVP             34
HETNAM     RVP RIBAVIRIN MONOPHOSPHATE
FORMUL      RVP    C8 H13 N4 O8 P1

RESIDUE   RVX     33
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   P1
CONECT      P1     4 OG   O1   C1   O2
CONECT      O1     1 P1
CONECT      C1     4 P1  H11C H12C H13C
CONECT      O2     2 P1   C2
CONECT      C2     4 O2   C3  H21C H22C
CONECT      C3     4 C2   C5   C4   H3
CONECT      C5     4 C3  H51C H52C H53C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    RVX             33
HETNAM     RVX O-[methyl(2-methylpropoxy)phosphoryl]-L-serine
FORMUL      RVX    C8 H18 N1 O5 P1

RESIDUE   RW1     20
CONECT      C2     3 N3   N1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
END   
HET    RW1             20
HETSYN     RW1 6-phenylpyrimidine
HETNAM     RW1 4-phenylpyrimidine
FORMUL      RW1    C10 H8 N2

RESIDUE   RW3     69
CONECT      CAA    4 CAB  NAH HAA1 HAA2
CONECT      CAB    4 CAA  NAI HAB1 HAB2
CONECT      NAI    3 CAB  CAJ  CAQ
CONECT      CAJ    4 NAI HAJ1 HAJ2 HAJ3
CONECT      CAQ    4 NAI  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  NAH HAP1 HAP2
CONECT      NAH    3 CAA  CAP  CAG
CONECT      CAG    3 NAH  NAF  CAO
CONECT      NAF    2 CAG  CAE
CONECT      CAE    3 NAF  CAD  CAM
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  CAN
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAG  CAN  CAR
CONECT      CAR    4 CAO  NAV HAR1 HAR2
CONECT      NAV    3 CAR  NBA  C6
CONECT      NBA    2 NAV  CBB
CONECT      C6     3 NAV  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAZ  C5
CONECT      NAZ    3 C4  HAZ1 HAZ2
CONECT      C5     3 C6   C4   CBB
CONECT      CBB    3 NBA  C5   CBD
CONECT      CBD    3 CBB  CBC  CBE
CONECT      CBC    3 CBD  CBF  HBC
CONECT      CBE    3 CBD  CBH  HBE
CONECT      CBH    3 CBE  CBG  HBH
CONECT      CBG    3 CBH  NBO  CBF
CONECT      NBO    2 CBG  CBN
CONECT      CBF    3 CBC  CBG  SBJ
CONECT      SBJ    2 CBF  CBN
CONECT      CBN    3 NBO  SBJ  NBM
CONECT      NBM    3 CBN  CBL  HBM
CONECT      CBL    3 NBM  CBK  OBI
CONECT      CBK    4 CBL HBK1 HBK2 HBK3
CONECT      OBI    1 CBL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      H2     1 C2
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
CONECT      HBC    1 CBC
CONECT      HBE    1 CBE
CONECT      HBH    1 CBH
CONECT      HBM    1 NBM
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT     HBK3    1 CBK
END   
HET    RW3             69
HETNAM     RW3 N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-
HETNAM   2 RW3 yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzot
HETNAM   3 RW3 hiazol-2-yl]acetamide
FORMUL      RW3    C29 H28 N10 O1 S1

RESIDUE   RW4     64
CONECT      CAA    4 CAB  NAH HAA1 HAA2
CONECT      CAB    4 CAA  NAI HAB1 HAB2
CONECT      NAI    3 CAB  CAJ  CAQ
CONECT      CAJ    4 NAI HAJ1 HAJ2 HAJ3
CONECT      CAQ    4 NAI  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  NAH HAP1 HAP2
CONECT      NAH    3 CAA  CAP  CAG
CONECT      CAG    3 NAH  NAF  CAO
CONECT      NAF    2 CAG  CAE
CONECT      CAE    3 NAF  CAD  CAM
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  CAN
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAG  CAN  CAR
CONECT      CAR    4 CAO  NAV HAR1 HAR2
CONECT      NAV    3 CAR  NBA  C6
CONECT      NBA    2 NAV  CBB
CONECT      C6     3 NAV  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAZ  C5
CONECT      NAZ    3 C4  HAZ1 HAZ2
CONECT      C5     3 C6   C4   CBB
CONECT      CBB    3 NBA  C5   CBD
CONECT      CBD    3 CBB  CBC  CBE
CONECT      CBC    3 CBD  CBF  HBC
CONECT      CBF    3 CBC  SBI  CBG
CONECT      SBI    2 CBF  CBK
CONECT      CBK    3 SBI  NBJ  NBL
CONECT      NBJ    3 CBK HBJ1 HBJ2
CONECT      NBL    2 CBK  CBG
CONECT      CBG    3 CBF  NBL  CBH
CONECT      CBH    3 CBG  CBE  HBH
CONECT      CBE    3 CBD  CBH  HBE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      H2     1 C2
CONECT     HAZ1    1 NAZ
CONECT     HAZ2    1 NAZ
CONECT      HBC    1 CBC
CONECT      HBE    1 CBE
CONECT     HBJ1    1 NBJ
CONECT     HBJ2    1 NBJ
CONECT      HBH    1 CBH
END   
HET    RW4             64
HETNAM     RW4 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpipera
HETNAM   2 RW4 zin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimi
HETNAM   3 RW4 din-4-amine
FORMUL      RW4    C27 H26 N10 S1

RESIDUE   RWF     39
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     3 C3   C5   O3
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10  H12
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     1 C4
CONECT      O4     2 C14  H4
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H4     1 O4
END   
HET    RWF             39
HETNAM     RWF R-WARFARIN
FORMUL      RWF    C19 H16 O4

RESIDUE   RWJ     52
CONECT      C51    4 C52  C55  CP  H511
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55 H541 H542
CONECT      C55    4 C51  C54 H551 H552
CONECT      CP     3 C51  OP   N
CONECT      OP     1 CP
CONECT      N      3 CP   CA   H1N
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE1
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ  HN11
CONECT      NH2    3 CZ  HN21 HN22
CONECT      O      1 C
CONECT      N5     2 C5   C61
CONECT      C5     3 N5   S5   C
CONECT      S5     2 C5   C62
CONECT      C61    3 N5   C62  C66
CONECT      C62    3 S5   C61  C63
CONECT      C63    3 C62  C64 H631
CONECT      C64    3 C63  C65 H641
CONECT      C65    3 C64  C66 H651
CONECT      C66    3 C61  C65 H661
CONECT      C      3 CA   O    C5
CONECT     H511    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT      H1N    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 NE
CONECT     HN11    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
END   
HET    RWJ             52
HETSYN     RWJ RWJ-51084
HETNAM     RWJ CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONY
HETNAM   2 RWJ L)-4-GUANIDINO-BUTYL]-AMIDE
FORMUL      RWJ    C19 H25 N5 O2 S1

RESIDUE   RWX     54
CONECT      C28    3 N27  N29  H28
CONECT      C3     3 C4   C2   CL3
CONECT      C4     3 C3   C5   BR3
CONECT      C20    3 C21  C26  N19
CONECT      C5     3 C4   C7   N6
CONECT      C21    3 C20  C23  S22
CONECT      C2     3 C3   C1   N6
CONECT      C26    3 C20  N27  N30
CONECT      C18    3 N19  N13  S22
CONECT      C7     3 C5   N9   O8
CONECT      C23    3 C21  O24  O25
CONECT      C11    4 C12  C10 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      C14    4 C15  N13 H141 H142
CONECT      C10    4 C11  C15  N9   H10
CONECT      C15    4 C14  C10  O16  H15
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C31    4 N30 H311 H312 H313
CONECT      C17    4 O16 H171 H172 H173
CONECT      N27    2 C28  C26
CONECT      N29    2 C28  N30
CONECT      N19    2 C20  C18
CONECT      N6     3 C5   C2   H6
CONECT      N30    3 C26  C31  N29
CONECT      N13    3 C18  C12  C14
CONECT      N9     3 C7   C10  H9
CONECT      O8     1 C7
CONECT      O24    1 C23
CONECT      O25    2 C23  H25
CONECT      O16    2 C15  C17
CONECT      S22    2 C21  C18
CONECT      CL3    1 C3
CONECT      BR3    1 C4
CONECT      H28    1 C28
CONECT      H6     1 N6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H9     1 N9
CONECT      H25    1 O25
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    RWX             54
HETNAM     RWX 2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrro
HETNAM   2 RWX l-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-me
HETNAM   3 RWX thyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
FORMUL      RWX    C19 H21 Br1 Cl1 N7 O4 S1

RESIDUE   RWY     32
CONECT      NAA    1 CAB
CONECT      CAB    2 NAA  SAP
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAG  HAE
CONECT      CAF    3 CAD  CAR  HAF
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAH  CAS  HAJ
CONECT      CAK    3 CAI  CAS  HAK
CONECT      CAL    4 CAM  OAN  HAL HALA
CONECT      CAM    4 CAL  SAP  HAM HAMA
CONECT      OAN    2 CAL  CAQ
CONECT      OAO    2 CAR  CAS
CONECT      SAP    2 CAB  CAM
CONECT      CAQ    3 CAH  CAI  OAN
CONECT      CAR    3 CAF  CAG  OAO
CONECT      CAS    3 CAJ  CAK  OAO
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
END   
HET    RWY             32
HETNAM     RWY 2-(4-phenoxyphenoxy)ethyl thiocyanate
FORMUL      RWY    C15 H13 N1 O2 S1

RESIDUE   RWZ     62
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      CAC    4 CAS  HAC HACA HACB
CONECT      CAD    3 CAF  CAR  HAD
CONECT      CAE    3 CAG  CAS  HAE
CONECT      CAF    4 CAD  CAJ  HAF HAFA
CONECT      CAG    4 CAE  NAP  HAG HAGA
CONECT      CAH    4 CAI  NAP  HAH HAHA
CONECT      CAI    4 CAH  NAQ  HAI HAIA
CONECT      CAJ    4 CAF  CAS  HAJ HAJA
CONECT      CAK    4 CAT  CAU  HAK HAKA
CONECT      CAL    4 CAT  CAV  HAL HALA
CONECT      CAM    4 CAU  CAV  HAM HAMA
CONECT      CAN    4 CAT  CAW  HAN HANA
CONECT      CAO    4 CAU  CAW  HAO HAOA
CONECT      NAP    3 CAG  CAH HNAP
CONECT      NAQ    3 CAI  CAX HNAQ
CONECT      CAR    3 CAA  CAB  CAD
CONECT      CAS    3 CAC  CAE  CAJ
CONECT      CAT    4 CAK  CAL  CAN  HAT
CONECT      CAU    4 CAK  CAM  CAO  HAU
CONECT      CAV    4 CAL  CAM  CAX  HAV
CONECT      CAW    4 CAN  CAO  CAX  HAW
CONECT      CAX    4 NAQ  CAV  CAW  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
CONECT     HNAQ    1 NAQ
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    RWZ             62
HETNAM     RWZ N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7
HETNAM   2 RWZ R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
FORMUL      RWZ    C22 H38 N2

RESIDUE   RX0     75
CONECT      C1     3 C2   C3   C19
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 O8   N9   C33
CONECT      O8     1 C7
CONECT      N9     3 C7   C13  C14
CONECT      C10    4 C11  C14  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C15  H12
CONECT      C13    4 N9   C12  H13 H13A
CONECT      C14    4 N9   C10  H14 H14A
CONECT      C15    4 C12  O16  C17  C23
CONECT      O16    2 C15 HO16
CONECT      C17    3 C15  C18  C19
CONECT      C18    3 C17  C20  H18
CONECT      C19    3 C1   C17  C21
CONECT      C20    3 C18  C22  H20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C20  C21  H22
CONECT      C23    4 C15  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  O27  H26 H26A
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C29    4 C30  C33  H29 H29A
CONECT      C30    4 C29  C31  O34  H30
CONECT      C31    4 C30  C32  N35  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C7   C29  C32  H33
CONECT      O34    2 C30 HO34
CONECT      N35    3 C31 HN35 HN3A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO16    1 O16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     HO34    1 O34
CONECT     HN35    1 N35
CONECT     HN3A    1 N35
END   
HET    RX0             75
HETNAM     RX0 [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-
HETNAM   2 RX0 1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1
HETNAM   3 RX0 -yl}methanone
FORMUL      RX0    C29 H40 N2 O4

RESIDUE   RX3     80
CONECT      C1     3 O2   O1   N1
CONECT      O2     1 C1
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C7   H8
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C3   C7   H5
CONECT      O3     1 P1
CONECT      P1     4 O3   O4   C9   C17
CONECT      O4     2 P1   HO4
CONECT      C9     4 P1   N1   C10  H9
CONECT      N1     3 C1   C9   HN1
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C12  C16  H14
CONECT      C16    3 C14  C15  H16
CONECT      C15    3 C16  C13  H15
CONECT      C13    3 C11  C15  H13
CONECT      C19    3 O5   C18  N2
CONECT      O5     1 C19
CONECT      C18    4 C19  C20  C17  H18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C17 H221 H222
CONECT      C17    4 P1   C18  C22  H17
CONECT      N2     3 C19  C23  HN2
CONECT      C23    4 N2   C24  C25  H23
CONECT      C24    3 C23  O6   OXT
CONECT      O6     1 C24
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C26  N3   H27
CONECT      C28    3 C26  C29  C30
CONECT      N3     3 C27  C29  HN3
CONECT      C29    3 C28  N3   C31
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C33  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C31  C32  H33
CONECT      OXT    2 C24 HOXT
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
xxCONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HN2    1 N2
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      HN3    1 N3
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     HOXT    1 OXT
END   
HET    RX3             80
HETSYN     RX3 RXPA380
HETNAM     RX3 N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}
HETNAM   2 RX3 -2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL
HETNAM   3 RX3 )-L-TRYPTOPHAN
FORMUL      RX3    C33 H36 N3 O7 P1

RESIDUE   RX4     65
CONECT      CAX    3 CAA  OAE  NAU
CONECT      CAA    4 CAX HAA1 HAA2 HAA3
CONECT      OAE    1 CAX
CONECT      CBB    3 OAI  CBF  NAW
CONECT      OAI    1 CBB
CONECT      CBF    4 CBB  CAR  NAU  HBF
CONECT      CAR    4 CBF  CAZ HAR1 HAR2
CONECT      CAZ    3 CAR  OAK  OAG
CONECT      OAK    2 CAZ  HAK
CONECT      OAG    1 CAZ
CONECT      NAU    3 CAX  CBF  HAU
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CAN    3 CAP  CAM  HAN
CONECT      CAM    3 CAN  CAO  HAM
CONECT      CAO    3 CAM  CAQ  HAO
CONECT      CAQ    3 CAO  CBC  HAQ
CONECT      CBC    3 CAP  CAQ  CAS
CONECT      CAS    4 CBC  CBG HAS1 HAS2
CONECT      CBG    4 CAS  P1   NAW  HBG
CONECT      P1     4 CBG  O4   O3   CAT
CONECT      O4     2 P1   HAL
CONECT      O3     1 P1
CONECT      NAW    3 CBB  CBG  HAW
CONECT      CAT    4 P1   CBD HAT1 HAT2
CONECT      CBD    4 CAT  CAB  CBA  HBD
CONECT      CAB    4 CBD HAB1 HAB2 HAB3
CONECT      CBA    3 CBD  OAH  N
CONECT      OAH    1 CBA
CONECT      N      3 CBA  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NAD
CONECT      O      1 C
CONECT      NAD    3 C   HAD1 HAD2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBF    1 CBF
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAU    1 NAU
CONECT      HAK    1 OAK
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBG    1 CBG
CONECT      HAW    1 NAW
xxCONECT      HAL    1 O4
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HBD    1 CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
END   
HET    RX4             65
HETSYN     RX4 Ac-Asp-(L)Phe(PO2CH2)(L)Ala-Ala-NH2, RXP407
HETNAM     RX4 N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxo
HETNAM   2 RX4 propan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosph
HETNAM   3 RX4 oryl]-2-phenylethyl}-L-alpha-asparagine
FORMUL      RX4    C21 H31 N4 O8 P1

RESIDUE   RX5     77
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   HN1
CONECT      O1     1 C4
CONECT      C2     4 N1   C3   C11  H2
CONECT      N2     3 C3   C4   HN2
CONECT      O2     2 C10  C18
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N3     3 C4   C5   C9
CONECT      O3     1 C20
CONECT      C4     3 O1   N2   N3
CONECT      N4     3 C19  C20  HN4
CONECT      O4     2 C20  C27
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     4 C5   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 N3   C8   H9   H9A
CONECT      C10    4 O2   C6   C21  H10
CONECT      C11    4 C2   C12  H11 H11A
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C12  C16  H17 H17A
CONECT      C18    4 O2   C19  H18 H18A
CONECT      C19    4 N4   C18  H19 H19A
CONECT      C20    3 O3   N4   O4
CONECT      C21    3 C10  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  CL2
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 O4   H27 H27A H27B
CONECT      CL2    1 C23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    RX5             77
HETSYN     RX5 VTP-27999
HETNAM     RX5 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-2-(methyl
HETNAM   2 RX5 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl}carbamoy
HETNAM   3 RX5 l)piperidin-3-yl]methoxy}ethyl)carbamate
FORMUL      RX5    C26 H41 Cl1 N4 O5

RESIDUE   RX6     77
CONECT      C1     4 C3   O3   C48  H1
CONECT      N1     3 C9   CT3  HN1
CONECT      O1     2 C39  C40
CONECT      C2     4 O2   H2   H2A  H2B
CONECT      O2     2 C2   C9
CONECT      C3     3 C1   C4   C5
CONECT      O3     2 C1   CT2
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8  CL28
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      C9     3 N1   O2   O35
CONECT     CL28    1 C6
CONECT      C32    4 C33  C34  N42  H32
CONECT      C33    4 C32  N35  H33 H33A
CONECT      C34    4 C32  C36  H34 H34A
CONECT      N35    3 C33  C51 HN35
CONECT      O35    1 C9
CONECT      C36    4 C34  C37  C40  H36
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 O1   C38  H39 H39A
CONECT      C40    4 O1   C36  H40 H40A
CONECT      N42    3 C32  C43 HN42
CONECT      C43    3 N42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C49  C50
CONECT      C46    4 C47  C50  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C1   C47  C49  H48
CONECT      C49    4 N45  C48  H49 H49A
CONECT      C50    4 N45  C46  H50 H50A
CONECT      C51    4 N35  H51 H51A H51B
CONECT      CT2    4 O3   CT3  HT2 HT2A
CONECT      CT3    4 N1   CT2  HT3 HT3A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HN42    1 N42
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      HT2    1 CT2
CONECT     HT2A    1 CT2
CONECT      HT3    1 CT3
CONECT     HT3A    1 CT3
END   
HET    RX6             77
HETNAM     RX6 methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methyl
HETNAM   2 RX6 amino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}car
HETNAM   3 RX6 bamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
FORMUL      RX6    C26 H41 Cl1 N4 O5

RESIDUE   RX8     45
CONECT      O1     2 C10  H1
CONECT      C10    4 O1   C11  C12  C9
CONECT      C11    4 C10  H2   H3   H4
CONECT      C12    4 C10  H5   H6   H7
CONECT      C9     4 C10  N3   H8   H9
CONECT      N3     3 C9   C5   C3
CONECT      C5     3 N3   C6   N2
CONECT      C6     4 C5   O    H10  H11
CONECT      O      2 C6   C7
CONECT      C7     4 O    C8   H12  H13
CONECT      C8     4 C7   H14  H15  H16
CONECT      N2     2 C5   C4
CONECT      C4     3 N2   C    C3
CONECT      C      3 C4   N    N1
CONECT      N      3 C    H17  H18
CONECT      C3     3 N3   C4   C2
CONECT      C2     3 C3   C13  C1
CONECT      C13    3 C2   C14  H19
CONECT      C14    3 C13  C15  H20
CONECT      C15    3 C14  C16  H21
CONECT      C16    3 C15  C1   H22
CONECT      C1     3 C2   C16  N1
CONECT      N1     2 C    C1
CONECT      H1     1 O1
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C12
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C7
CONECT      H14    1 C8
CONECT      H15    1 C8
CONECT      H16    1 C8
CONECT      H17    1 N
CONECT      H18    1 N
CONECT      H19    1 C13
CONECT      H20    1 C14
CONECT      H21    1 C15
CONECT      H22    1 C16
END   
HET    RX8             45
HETSYN     RX8 R848, Resiquimod
HETNAM     RX8 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1
HETNAM   2 RX8 -yl]-2-methylpropan-2-ol
FORMUL      RX8    C17 H22 N4 O2

RESIDUE   RXA     18
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  NAH  CAK
CONECT      NAH    3 CAI  CAJ HNAH
CONECT      CAK    3 CAI  OAC  CAM
CONECT      OAC    1 CAK
CONECT      CAM    3 CAK  CAL  CAG
CONECT      CAL    3 CAM  CAF  CAJ
CONECT      CAF    3 CAL  CAD  HAF
CONECT      CAJ    3 NAH  CAL  OAB
CONECT      OAB    1 CAJ
CONECT      CAG    3 CAM  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAF  CAE  HAD
CONECT     HNAH    1 NAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
END   
HET    RXA             18
HETNAM     RXA isoquinoline-1,3,4(2H)-trione
FORMUL      RXA    C9 H5 N1 O3

RESIDUE   RXB     41
CONECT      OAE    1 CAW
CONECT      CAW    3 OAE  NAP  CAY
CONECT      NAP    3 CAW  CAV HNAP
CONECT      CAV    3 NAP  OAD  CAX
CONECT      OAD    1 CAV
CONECT      CAY    3 CAW  CAZ  CAN
CONECT      CAZ    3 CAY  CAX  CAU
CONECT      CAX    3 CAV  CAZ  OAF
CONECT      OAF    1 CAX
CONECT      CAN    3 CAY  CAJ  HAN
CONECT      CAJ    3 CAN  CAM  HAJ
CONECT      CAM    3 CAJ  CAU  HAM
CONECT      CAU    3 CAZ  CAM  NAO
CONECT      NAO    3 CAU  CAS HNAO
CONECT      CAS    3 NAO  OAC  CBA
CONECT      OAC    1 CAS
CONECT      CBA    4 CAS  OAQ  CAT  HBA
CONECT      OAQ    2 CBA  CAR
CONECT      CAR    3 OAQ  OAB  CAA
CONECT      OAB    1 CAR
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAT    3 CBA  CAL  CAK
CONECT      CAL    3 CAT  CAI  HAL
CONECT      CAI    3 CAL  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAK  HAH
CONECT      CAK    3 CAT  CAH  HAK
CONECT     HNAP    1 NAP
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT     HNAO    1 NAO
CONECT      HBA    1 CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
END   
HET    RXB             41
HETNAM     RXB (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydro
HETNAM   2 RXB isoquinolin-5-yl)amino]ethyl acetate
FORMUL      RXB    C19 H14 N2 O6

RESIDUE   RXC     41
CONECT      OAE    1 CAX
CONECT      CAX    3 OAE  NAP  CAZ
CONECT      NAP    3 CAX  CAW HNAP
CONECT      CAW    3 NAP  OAD  CAY
CONECT      OAD    1 CAW
CONECT      CAZ    3 CAX  CBA  CAM
CONECT      CBA    3 CAZ  CAY  CAV
CONECT      CAY    3 CAW  CBA  OAF
CONECT      OAF    1 CAY
CONECT      CAM    3 CAZ  CAI  HAM
CONECT      CAI    3 CAM  CAL  HAI
CONECT      CAL    3 CAI  CAV  HAL
CONECT      CAV    3 CBA  CAL  NAO
CONECT      NAO    3 CAV  CAS HNAO
CONECT      CAS    3 NAO  OAC  CBB
CONECT      OAC    1 CAS
CONECT      CBB    4 CAS  OAQ  CAU  HBB
CONECT      OAQ    2 CBB  CAR
CONECT      CAR    3 OAQ  OAB  CAA
CONECT      OAB    1 CAR
CONECT      CAA    4 CAR  HAA HAAA HAAB
CONECT      CAU    3 CBB  CAK  CAN
CONECT      CAK    3 CAU  CAH  HAK
CONECT      CAH    3 CAK  CAJ  HAH
CONECT      CAJ    3 CAH  CAT  HAJ
CONECT      CAT    3 CAJ CLAG  CAN
CONECT     CLAG    1 CAT
CONECT      CAN    3 CAU  CAT  HAN
CONECT     HNAP    1 NAP
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT     HNAO    1 NAO
CONECT      HBB    1 CBB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
END   
HET    RXC             41
HETNAM     RXC (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-
HETNAM   2 RXC tetrahydroisoquinolin-5-yl)amino]ethyl acetate
FORMUL      RXC    C19 H13 Cl1 N2 O6

RESIDUE   RXD     49
CONECT      FAN    1 CAN
CONECT      CAN    4 FAN  CAO  HAN HANA
CONECT      CAO    4 CAN  OAU  HAO HAOA
CONECT      OAU    2 CAO  CAZ
CONECT      CAZ    3 OAU  CAI  CAL
CONECT      CAI    3 CAZ  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAX  HAH
CONECT      CAL    3 CAZ  CAX  HAL
CONECT      CAX    3 CAH  CAL  NAR
CONECT      NAR    3 CAX  CAV HNAR
CONECT      CAV    3 NAR  OAA  CAP
CONECT      OAA    1 CAV
CONECT      CAP    4 CAV  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAW  HAQ HAQA
CONECT      CAW    3 CAQ  OAB  NAS
CONECT      OAB    1 CAW
CONECT      NAS    3 CAW  CAY HNAS
CONECT      CAY    3 NAS  CAJ  CAM
CONECT      CAJ    3 CAY  CAK  HAJ
CONECT      CAK    3 CAJ  CBD  HAK
CONECT      CBD    3 CAK  CBE  CBB
CONECT      CBE    3 CBD  CBC  CAM
CONECT      CBC    3 CBE  OAE  CBA
CONECT      OAE    1 CBC
CONECT      CAM    3 CAY  CBE  HAM
CONECT      CBB    3 CBD  OAD  NAT
CONECT      OAD    1 CBB
CONECT      NAT    3 CBB  CBA HNAT
CONECT      CBA    3 CBC  NAT  OAC
CONECT      OAC    1 CBA
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT     HNAR    1 NAR
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAS    1 NAS
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT     HNAT    1 NAT
END   
HET    RXD             49
HETNAM     RXD N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-t
HETNAM   2 RXD etrahydroisoquinolin-6-yl)butanediamide
FORMUL      RXD    C21 H18 F1 N3 O6

RESIDUE   RXP     93
CONECT      N1     3 C11 HN11 HN22
CONECT      N2     3 C1   C12  HN2
CONECT      C1     4 N2   C2   C11  H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   C7
CONECT      C5     3 C3   N3   H5
CONECT      N3     3 C5   C6   HN3
CONECT      C6     3 C4   N3   C8
CONECT      C7     3 C4   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C8   C9   H10
CONECT      C11    3 N1   C1   O1
CONECT      O1     1 C11
CONECT      O2     1 C12
CONECT      C12    3 N2   O2   C20
CONECT      C13    4 C20  C38 H131 H132
CONECT      C14    3 C15  C19  C39
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C12  C13  C21  H20
CONECT      C38    4 C13  C39 H381 H382
CONECT      C39    4 C14  C38 H391 H392
CONECT      C21    4 C20  P   H211 H212
CONECT      P      4 C21  O1P  O2P  C22
CONECT      O1P    1 P
CONECT      O2P    2 P    HOP
CONECT      N4     3 C22  C30  HN4
CONECT      C22    4 P    N4   C23  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C24  C27  H25
CONECT      C26    3 C24  C28  H26
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C27  C28  H29
CONECT      C30    3 N4   O5   O6
CONECT      O5     1 C30
CONECT      O6     2 C30  C31
CONECT      C31    4 O6   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT     HN11    1 N1
CONECT     HN22    1 N1
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H211    1 C21
CONECT     H212    1 C21
xxCONECT      HOP    1 O2P
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
END   
HET    RXP             93
HETNAM     RXP 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOY
HETNAM   2 RXP L-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PH
HETNAM   3 RXP OSPHINIC ACID
FORMUL      RXP    C39 H43 N4 O6 P1

RESIDUE   RXR     32
CONECT      N1     3 O1   C2   C5
CONECT      O1     1 N1
CONECT      C2     4 N1   C3   C8   C9
CONECT      C3     3 C2   C4   CE
CONECT      C4     3 C3   C5   C10
CONECT      C5     4 N1   C4   C6   C7
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C8     4 C2   H8   H8A  H8B
CONECT      C9     4 C2   H9   H9A  H9B
CONECT      SD     2 CE   HSD
CONECT      CE     4 C3   SD   HE   HEA
CONECT      C10    4 C4   S10  H10 H10A
CONECT      S10    2 C10 HS10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HSD    1 SD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HS10    1 S10
END   
HET    RXR             32
HETSYN     RXR 3,4-bis(thiomethyl)-2,2,5,5-tetramethyl-1H-Pyrrol-1-ylo
HETSYN   2 RXR xyl radical
HETNAM     RXR [2,2,5,5-tetramethyl-3,4-bis(sulfanylmethyl)-2,5-dihydr
HETNAM   2 RXR o-1H-pyrrol-1-yl]oxidanyl radical
FORMUL      RXR    C10 H18 N1 O1 S2

RESIDUE   RXV     60
CONECT      N11    1 C10
CONECT      C10    2 N11  C9
CONECT      C9     3 C10  C12  C8
CONECT      C12    3 C9   C32  C13
CONECT      C32    3 C12  C33  C6
CONECT      C33    3 C32  C3   H33
CONECT      C3     3 C33  O2   C4
CONECT      O2     2 C3   C1
CONECT      C1     4 O2  H11C H12C H13C
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C32  C5   N7
CONECT      N7     2 C6   C8
CONECT      C8     3 C9   N7   H8
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  N21  H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 N15  C19 H201 H202
CONECT      N21    3 C18  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    3 C22  C24  N31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  S26  C29
CONECT      S26    2 C25  C27
CONECT      C27    4 S26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    3 C25  O28  C30
CONECT      C30    3 C29  N31  H30
CONECT      N31    2 C23  C30
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H33    1 C33
CONECT      H4     1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
END   
HET    RXV             60
HETNAM     RXV 6-METHOXY-4-(2-{4-[([1,3]OXATHIOLO[5,4-C]PYRIDIN-6-YLME
HETNAM   2 RXV THYL)AMINO]PIPERIDIN-1-YL}ETHYL)QUINOLINE-3-CARBONITRIL
HETNAM   3 RXV E
FORMUL      RXV    C25 H27 N5 O2 S1

RESIDUE   RYJ     27
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT     F2'1    1 C2'
CONECT     F2'2    1 C2'
CONECT     F2'3    1 C2'
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4F2'1 F2'2 F2'3  C1'
CONECT      O2S    1 S
CONECT      N3S    3 S   HN3S HN3A
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RYJ             27
HETNAM     RYJ 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
FORMUL      RYJ    C9 H9 F3 N2 O3 S1

RESIDUE   RYN     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   S21
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N7
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   N11
CONECT      N7     3 C4   C8   HN7
CONECT      C8     4 N7   C9   C10  H16
CONECT      C9     4 C8   H9   H9A  H17
CONECT      C10    4 C8   H10 H10A H10B
CONECT      N11    3 C6   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      S21    2 C2   C22
CONECT      C22    4 S21  H22 H22A H22B
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H16    1 C8
CONECT      H17    1 C9
END   
HET    RYN             32
HETSYN     RYN Ametryn
HETNAM     RYN N-ethyl-N'-(1-methylethyl)-6-(methylsulfanyl)-1,3,5-tri
HETNAM   2 RYN azine-2,4-diamine
FORMUL      RYN    C9 H17 N5 S1

RESIDUE   RYU     54
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C71  O71  C8
CONECT      C71    4 C7  H711 H712 H713
CONECT      O71    2 C7   H71
CONECT      C8     3 C7   N9   C10
CONECT      N9     3 C5   C8   H9
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  O11  N12
CONECT      O11    1 C11
CONECT      N12    3 C11  C13  H12
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  S19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S19    4 C16  O19  O1   N20
CONECT      O19    1 S19
CONECT      O1     1 S19
CONECT      N20    3 S19  C21  C25
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23  HA
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N20  C24 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H71    1 O71
CONECT      H9     1 N9
CONECT      H12    1 N12
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      HA     1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    RYU             54
HETNAM     RYU (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL
HETNAM   2 RYU ]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
FORMUL      RYU    C22 H23 N3 O5 S1

RESIDUE   RYV     27
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4 C1'  H2' H2'A H2'B
CONECT      O2S    1 S
CONECT      N3S    3 S   HN3S HN3A
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RYV             27
HETNAM     RYV N-ethyl-4-sulfamoylbenzamide
FORMUL      RYV    C9 H12 N2 O3 S1

RESIDUE   RYX     30
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT     F2'1    1 C2'
CONECT     F3'1    1 C3'
CONECT     F2'2    1 C2'
CONECT     F3'2    1 C3'
CONECT     F3'3    1 C3'
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4F2'1 F2'2  C1'  C3'
CONECT      O2S    1 S
CONECT      C3'    4F3'1 F3'2 F3'3  C2'
CONECT      N3S    3 S   HN3S HN3A
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RYX             30
HETNAM     RYX N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide
FORMUL      RYX    C10 H9 F5 N2 O3 S1

RESIDUE   RYY     30
CONECT      N      3 C7   C1'  HN
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    C1   O7
CONECT      O7     1 C7
CONECT      C1'    4 N    C2'  H1' H1'A
CONECT      C16    4 C2'  H16 H16A H16B
CONECT      O1S    1 S
CONECT      C2'    4 C1'  C16  H2' H2'A
CONECT      O2S    1 S
CONECT      N3S    3 S   HN3S HN3A
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RYY             30
HETNAM     RYY N-propyl-4-sulfamoylbenzamide
FORMUL      RYY    C10 H14 N2 O3 S1

RESIDUE   RYZ     33
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT     F2'1    1 C2'
CONECT     F3'1    1 C3'
CONECT     F4'1    1 C4'
CONECT     F2'2    1 C2'
CONECT     F3'2    1 C3'
CONECT     F4'2    1 C4'
CONECT     F4'3    1 C4'
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4F2'1 F2'2  C1'  C3'
CONECT      O2S    1 S
CONECT      C3'    4F3'1 F3'2  C2'  C4'
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4F4'1 F4'2 F4'3  C3'
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RYZ             33
HETNAM     RYZ N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide
FORMUL      RYZ    C11 H9 F7 N2 O3 S1

RESIDUE   RZ0     33
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2S    1 S
CONECT      C3'    4 C2'  C4'  H3'  H16
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4 C3'  H4' H4'A  H14
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H14    1 C4'
CONECT      H3'    1 C3'
CONECT      H16    1 C3'
END   
HET    RZ0             33
HETNAM     RZ0 N-butyl-4-sulfamoylbenzamide
FORMUL      RZ0    C11 H16 N2 O3 S1

RESIDUE   RZ1     36
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT     F2'1    1 C2'
CONECT     F3'1    1 C3'
CONECT     F4'1    1 C4'
CONECT     F5'1    1 C5'
CONECT     F2'2    1 C2'
CONECT     F3'2    1 C3'
CONECT     F4'2    1 C4'
CONECT     F5'2    1 C5'
CONECT     F5'3    1 C5'
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4F2'1 F2'2  C1'  C3'
CONECT      O2S    1 S
CONECT      C3'    4F3'1 F3'2  C2'  C4'
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4F4'1 F4'2  C3'  C5'
CONECT      C5'    4F5'1 F5'2 F5'3  C4'
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RZ1             36
HETNAM     RZ1 N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenza
HETNAM   2 RZ1 mide
FORMUL      RZ1    C12 H9 F9 N2 O3 S1

RESIDUE   RZ4     26
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     4 CE   H1   H1A  H1B
CONECT      C2     4 CE   H2   H2A  H2B
CONECT      C3     4 CE   H3   H3A  H3B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      CE     4 C1   C2   C3   OG
CONECT      OG     2 CB   CE
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HXT    1 OXT
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
END   
HET    RZ4             26
HETNAM     RZ4 O-tert-butyl-L-serine
FORMUL      RZ4    C7 H15 N1 O3

RESIDUE   RZ5     36
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2S    1 S
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  H5' H5'A H5'B
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
END   
HET    RZ5             36
HETNAM     RZ5 N-pentyl-4-sulfamoylbenzamide
FORMUL      RZ5    C12 H18 N2 O3 S1

RESIDUE   RZ7     39
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT     F2'1    1 C2'
CONECT     F3'1    1 C3'
CONECT     F4'1    1 C4'
CONECT     F5'1    1 C5'
CONECT     F6'1    1 C6'
CONECT     F2'2    1 C2'
CONECT     F3'2    1 C3'
CONECT     F4'2    1 C4'
CONECT     F5'2    1 C5'
CONECT     F6'2    1 C6'
CONECT     F6'3    1 C6'
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4F2'1 F2'2  C1'  C3'
CONECT      O2S    1 S
CONECT      C3'    4F3'1 F3'2  C2'  C4'
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4F4'1 F4'2  C3'  C5'
CONECT      C5'    4F5'1 F5'2  C4'  C6'
CONECT      C6'    4F6'1 F6'2 F6'3  C5'
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
END   
HET    RZ7             39
HETNAM     RZ7 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)
HETNAM   2 RZ7 benzamide
FORMUL      RZ7    C13 H9 F11 N2 O3 S1

RESIDUE   RZ8     39
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      N'     3 C7   C1'  HN'
CONECT      O'     1 C7
CONECT      C1     3 C3   C5   C7
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C1   C2   H3
CONECT      C4     3 S    C2   C6
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      C7     3 N'   O'   C1
CONECT      C1'    4 N'   C2'  H1' H1'A
CONECT      O1S    1 S
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2S    1 S
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      N3S    3 S   HN3S HN3A
CONECT      C4'    4 C3'  C5'  H4' H4'A
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 C5'  H6' H6'A H6'B
CONECT      HN'    1 N'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HN3S    1 N3S
CONECT     HN3A    1 N3S
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     H6'B    1 C6'
END   
HET    RZ8             39
HETNAM     RZ8 N-hexyl-4-sulfamoylbenzamide
FORMUL      RZ8    C13 H20 N2 O3 S1

RESIDUE   RZD     60
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     4 N1   C4   C6   H1
CONECT      N1     3 C1   C2   C5
CONECT      O1     1 C6
CONECT      C2     4 N1   C3   H2   H2A
CONECT      N2     3 C6   C7   HN2
CONECT      O2     1 C11
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N3     3 C22  C23  HN3
CONECT      C4     4 C1   C3   H4   H4A
CONECT      N4     3 C9   C11  HN4
CONECT      C5     4 N1   C9   H5   H5A
CONECT      C6     3 C1   O1   N2
CONECT      C7     4 N2   C8   H7   H7A
CONECT      C8     4 C7   C21  H8   H8A
CONECT      C9     4 N4   C5   C10  H9
CONECT      C10    4 C9   O4P  H10 H10A
CONECT      C11    3 O2   N4   C12
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O1P    2 P   HO1P
CONECT      C21    3 C8   C22  C24
CONECT      C22    3 N3   C21  H22
CONECT      C23    3 N3   C24  C28
CONECT      C24    3 C21  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O4P    2 P    C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    RZD             60
HETNAM     RZD (2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl
HETNAM   2 RZD ]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
FORMUL      RZD    C20 H29 N4 O6 P1

RESIDUE   RZW     36
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   O14
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O16
CONECT      C6     3 C1   C5   O18
CONECT      N7     3 C2   C8   C13
CONECT      C8     3 N7   C9   O12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   C11
CONECT      C11    4 C10  H11 H11A H11B
CONECT      O12    1 C8
CONECT      C13    4 N7   H13 H13A H13B
CONECT      O14    2 C3   C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C5   C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      O18    2 C6   C19
CONECT      C19    4 O18  H19 H19A H19B
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    RZW             36
HETNAM     RZW 5,6,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      RZW    C14 H17 N1 O4

RESIDUE   RZX     46
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N9
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   HN7
CONECT      C8     3 N7   N9   S10
CONECT      N9     2 C2   C8
CONECT      S10    3 C8   C11  O18
CONECT      C11    4 S10  C12  H11 H11A
CONECT      C12    3 C11  N13  C17
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  O19
CONECT      C17    3 C12  C16  C25
CONECT      O18    1 S10
CONECT      O19    2 C16  C20
CONECT      C20    4 O19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  H24 H24A H24B
CONECT      C25    4 C17  H25 H25A H25B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    RZX             46
HETSYN     RZX Rabeprazole
HETNAM     RZX 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]meth
HETNAM   2 RZX yl}sulfinyl]-1H-benzimidazole
FORMUL      RZX    C18 H21 N3 O3 S1

RESIDUE     S      1
END   
HET    S                1
HETNAM     S   SULFUR ATOM
FORMUL      S      S1

RESIDUE   S00     78
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O12  O13  N9
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O12    1 S8
CONECT      O13    1 S8
CONECT      C15    4 C16  C20  C14  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C15  C19  H20 H20A
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C14  C11  H10
CONECT      C14    4 C15  C10  H14 H14A
CONECT      C11    3 C10  O31  N21
CONECT      O31    1 C11
CONECT      N21    3 C11  C22  C25
CONECT      C22    4 N21  C26  C23  H22
CONECT      C26    3 C22  O30  N27
CONECT      O30    1 C26
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N21  C24  H25 H25A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    3 C28  C33  C32
CONECT      C33    3 C29  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C37  C36
CONECT      C37    3 C35  N38  N39
CONECT      N38    2 C37 HN38
CONECT      N39    3 C37 HN39 HN3A
CONECT      C36    3 C35  C32  H36
CONECT      C32    3 C29  C36  H32
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HN38    1 N38
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
CONECT      H36    1 C36
CONECT      H32    1 C32
END   
HET    S00             78
HETNAM     S00 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimi
HETNAM   2 S00 doylbenzyl)-L-prolinamide
FORMUL      S00    C29 H39 N5 O4 S1

RESIDUE   S01     58
CONECT      C1     3 C2   C10  C29
CONECT      C2     3 C1   C4   H2
CONECT      C4     3 C2   C6   H4
CONECT      C6     3 C4   CL7  C8
CONECT      CL7    1 C6
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C1   C8   C11
CONECT      C11    4 C10  C14 H111 H112
CONECT      C14    4 C11  C17 H141 H142
CONECT      C17    3 C14  C18  C27
CONECT      C18    3 C17  N19  C29
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C22  H20
CONECT      C22    3 C20  C23  C27
CONECT      C23    4 C22 H231 H232 H233
CONECT      C27    3 C17  C22  H27
CONECT      C29    3 C1   C18  C30
CONECT      C30    3 C29  C31  C41
CONECT      C31    4 C30  C34 H311 H312
CONECT      C34    4 C31  N37 H341 H342
CONECT      N37    3 C34  C38  C44
CONECT      C38    4 N37  C41 H381 H382
CONECT      C41    4 C30  C38 H411 H412
CONECT      C44    3 N37  O45  C46
CONECT      O45    1 C44
CONECT      C46    4 C44  C49 H461 H462
CONECT      C49    3 C46  C50  C57
CONECT      C50    3 C49  C52  H50
CONECT      C52    3 C50  N54  H52
CONECT      N54    2 C52  C55
CONECT      C55    3 N54  C57  H55
CONECT      C57    3 C49  C55  H57
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H55    1 C55
CONECT      H57    1 C57
END   
HET    S01             58
HETNAM     S01 1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPT
HETNAM   2 S01 A[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4
HETNAM   3 S01 -YL-ETHANONE
FORMUL      S01    C27 H26 Cl1 N3 O1

RESIDUE   S02     57
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  CA' H5'1 H5'2
CONECT      CA'    4 C5'  OB'  HA1  HA2
CONECT      OB'    2 CA'  C1A
CONECT      C1A    4 OB'  C6A  C2A  H1A
CONECT      C6A    4 C1A  C5A H6A1 H6A2
CONECT      C2A    4 C1A  C3A H2A1 H2A2
CONECT      C3A    4 C2A  C4A H3A1 H3A2
CONECT      C4A    3 C3A  C7A  C5A
CONECT      C7A    3 C4A  C7B  H7A
CONECT      C5A    4 C6A  C4A H5A1 H5A2
CONECT      C1B    4 C6B  C2B  OC'  H1B
CONECT      C6B    4 C1B  C5B H6B1 H6B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    3 C3B  C7B  C5B
CONECT      C7B    3 C7A  C4B  H7B
CONECT      C5B    4 C6B  C4B H5B1 H5B2
CONECT      OC'    2 C1B  CD'
CONECT      CD'    4 OC'  C3' HD'1 HD'2
CONECT      C3'    4 CD'  O3' H3'1 H3'2
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HA1    1 CA'
CONECT      HA2    1 CA'
CONECT      H1A    1 C1A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H7A    1 C7A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H1B    1 C1B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      H7B    1 C7B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
END   
HET    S02             57
HETSYN     S02 STILBENEDIETHER NUCLEOTIDE LINKER
HETNAM     S02 PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYC
HETNAM   2 S02 LOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER
FORMUL      S02    C18 H31 O7 P1

RESIDUE   S03     59
CONECT      N33    3 C1  H331 H332
CONECT      C1     3 N33  N6   C2
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N4   H5
CONECT      C2     3 C1   C9   C3
CONECT      C9     3 C2   C10  C8
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O16  C15
CONECT      O16    2 C14  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C15    3 C10  C14  H15
CONECT      C8     3 C9   N7   H8
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C5   C3
CONECT      N7     3 C8   C3   C18
CONECT      C18    3 N7   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C20  C22  C24
CONECT      C24    4 C21  N26 H241 H242
CONECT      N26    3 C24  C27  C31
CONECT      C27    4 N26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C31    4 N26  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C28  C30  O32  H29
CONECT      O32    2 C29  H32
CONECT     H331    1 N33
CONECT     H332    1 N33
CONECT      H5     1 C5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H15    1 C15
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H32    1 O32
END   
HET    S03             59
HETNAM     S03 1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRI
HETNAM   2 S03 MIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
FORMUL      S03    C25 H27 N5 O2

RESIDUE   S04     78
CONECT      C7     4 S8   C6   H7   H7A
CONECT      S8     4 C7   O15  O16  N9
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C32  H2
CONECT      C32    3 C2   C4   H32
CONECT      C4     3 C32  C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O15    1 S8
CONECT      O16    1 S8
CONECT      C12    4 C35  C39  C11  H12
CONECT      C35    4 C12  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C12  C38  H39 H39A
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C11  C13  H10
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C13    3 C10  O17  N14
CONECT      O17    1 C13
CONECT      N14    3 C13  C18  C25
CONECT      C18    4 N14  C19  C23  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      C23    4 C18  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N14  C24  H25 H25A
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21  C26  H22 H22A
CONECT      C26    3 C22  C27  C33
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  N34  H28 H28A
CONECT      N34    3 C28 HN34 HN3A
CONECT      C29    3 C27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  CL3  C33
CONECT      CL3    1 C31
CONECT      C33    3 C26  C31  H33
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H32    1 C32
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN34    1 N34
CONECT     HN3A    1 N34
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
END   
HET    S04             78
HETNAM     S04 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomet
HETNAM   2 S04 hyl)-5-chlorobenzyl]-L-prolinamide
FORMUL      S04    C29 H39 Cl1 N4 O4 S1

RESIDUE   S05     45
CONECT      C1     3 C2   C6   C16
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   H4   H4A
CONECT      N5     3 C4   C6   C21
CONECT      C6     3 C1   N5   C13
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C1   C15  H16
CONECT      C21    3 N5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  C28
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  C38  H26
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 N23  C27  H28 H28A
CONECT      C38    3 C26  N39  C42
CONECT      N39    3 C38  C40 HN39
CONECT      C40    3 N39  N41  H40
CONECT      N41    2 C40  C42
CONECT      C42    3 C38  N41  H42
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT     HN39    1 N39
END   
HET    S05             45
HETNAM     S05 3,4-dihydroquinolin-1(2H)-yl[4-(1H-imidazol-5-yl)piperi
HETNAM   2 S05 din-1-yl]methanone
FORMUL      S05    C18 H22 N4 O1

RESIDUE   S06     46
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C9   H18
CONECT      C9     3 C10  C18  C8
CONECT      C8     4 C9   C7   N1   H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      N1     3 C8   O7   HN1
CONECT      O7     2 N1   C1
CONECT      C1     4 C7   O7   O5   C2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    S06             46
HETSYN     S06 (1R)-3'-(2-naphthyl)-spiro[1,5-anhydro-D-glucitol-1,5'-
HETSYN   2 S06 isoxazoline]
HETNAM     S06 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1
HETNAM   2 S06 ,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
FORMUL      S06    C18 H21 N1 O6

RESIDUE   S0H     17
CONECT      P1     4 C2   O13  O14  O15
CONECT      C2     4 P1   C3   H21  H22
CONECT      C3     4 C2   O6   C1   H3
CONECT      O6     2 C3   HO6
CONECT      C1     4 C3   H11  H12 H13A
CONECT      O13    2 P1   H13
CONECT      O14    1 P1
CONECT      O15    2 P1   H15
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO6    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
xxCONECT      H13    1 O13
xxCONECT      H15    1 O15
END   
HET    S0H             17
HETNAM     S0H (S)-2-HYDROXYPROPYLPHOSPHONIC ACID
FORMUL      S0H    C3 H9 O4 P1

RESIDUE   S0N    108
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  C03  C04  C36
CONECT      C03    4 C02  H03 H03A H03B
CONECT      C04    4 C02  O05  H04 H04A
CONECT      O05    2 C04  P06
CONECT      P06    4 O05  O07  O08  O09
CONECT      O07    2 P06 HO07
CONECT      O08    1 P06
CONECT      O09    2 P06  P10
CONECT      P10    4 O09  O11  O12  O13
CONECT      O11    1 P10
CONECT      O12    2 P10 HO12
CONECT      O13    2 P10  C14
CONECT      C14    4 O13  C15  H14 H14A
CONECT      C15    4 C14  O16  C30  H15
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  N18  C28  H17
CONECT      N18    3 C17  C19  C27
CONECT      C19    3 N18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  C27
CONECT      C22    3 C21  N23  N24
CONECT      N23    3 C22 HN23 HN2A
CONECT      N24    2 C22  C25
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N18  C21  N26
CONECT      C28    4 C17  O29  C30  H28
CONECT      O29    2 C28 HO29
CONECT      C30    4 C15  C28  O31  H30
CONECT      O31    2 C30  P32
CONECT      P32    4 O31  O33  O34  O35
CONECT      O33    2 P32 HO33
CONECT      O34    2 P32 HO34
CONECT      O35    1 P32
CONECT      C36    4 C02  O37  C38  H36
CONECT      O37    2 C36 HO37
CONECT      C38    3 C36  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41 HN40
CONECT      C41    4 N40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O44  N45
CONECT      O44    1 C43
CONECT      N45    3 C43  C46 HN45
CONECT      C46    4 N45  C47  H46 H46A
CONECT      C47    4 C46  N48  H47 H47A
CONECT      N48    3 C47  C49 HN48
CONECT      C49    3 N48  O50  C51
CONECT      O50    1 C49
CONECT      C51    4 C49  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    3 C52  O54  C55
CONECT      O54    1 C53
CONECT      C55    3 C53  C56  C60
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C55  C59  C61
CONECT      C61    3 C60  O62  O63
CONECT      O62    1 C61
CONECT      O63    2 C61 HO63
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT     H03B    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
xxCONECT     HO07    1 O07
xxCONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     HO29    1 O29
CONECT      H30    1 C30
xxCONECT     HO33    1 O33
xxCONECT     HO34    1 O34
CONECT      H36    1 C36
CONECT     HO37    1 O37
CONECT     HN40    1 N40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HN45    1 N45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     HN48    1 N48
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     HO63    1 O63
END   
HET    S0N            108
HETNAM     S0N o-succinylbenzoyl-N-coenzyme A
FORMUL      S0N    C32 H45 N8 O20 P3

RESIDUE   S10     33
CONECT      O15    1 C10
CONECT      C10    3 O15  O11  N9
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      N9     3 C10  C8   H9
CONECT      C8     4 N9   C7  H8C1 H8C2
CONECT      C7     4 C8   C6  H7C1 H7C2
CONECT      C6     4 C7   N5  H6C1 H6C2
CONECT      N5     3 C6   C4   H5
CONECT      C4     3 N5   O14  O3
CONECT      O14    1 C4
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C1  H2C1 H2C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H9     1 N9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H5     1 N5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    S10             33
HETNAM     S10 DIETHYL PROPANE-1,3-DIYLBISCARBAMATE
FORMUL      S10    C9 H18 N2 O4

RESIDUE   S11     49
CONECT      N1     2 C2   C5
CONECT      C2     3 N1   C3   C12
CONECT      C3     3 C2   N4   S1
CONECT      N4     3 C3   C5   C15
CONECT      C5     3 N1   N4   CA
CONECT      C6     3 S1   C7   C11
CONECT      S1     2 C3   C6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   CL1  C9
CONECT      CL1    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL2  C11
CONECT      CL2    1 C10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C2   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  N19  H20
CONECT      N19    2 C20  C18
CONECT      C18    3 N19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      CA     4 C5   O22  HA1  HA2
CONECT      O22    2 CA   C23
CONECT      C23    3 O22  N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    S11             49
HETNAM     S11 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-
HETNAM   2 S11 METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
FORMUL      S11    C20 H20 Cl2 N4 O2 S1

RESIDUE   S12     81
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      P      4 OG   O2   O3   O4
CONECT      OG     2 P    CB
CONECT      C2     4 O2   C3   H2B  H2A
CONECT      O2     2 P    C2
CONECT      C3     4 C2   C4   O11  H3
CONECT      O3     1 P
CONECT      C4     4 C3   O52  H4   H4A
CONECT      O4     2 P    H22
CONECT      C5     3 C6   O51  O52
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H23
CONECT      C8     4 C7   C9   H8   H24
CONECT      C9     4 C8   C10  H9   H9A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 OG   CA   HB2  HB3
CONECT      C10    4 C9   C11  H10  H25
CONECT      C11    4 C10  C12  H11  H26
CONECT      O11    2 C3  HO11
CONECT      C12    4 C11  C13  H12  H27
CONECT      C13    3 C12  C14  H28
CONECT      C14    3 C13  H14  C15
CONECT      O51    1 C5
CONECT      O52    2 C4   C5
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H2B    1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      C15    4 C14  C16  H30  H31
CONECT      C16    4 C15  C17  H32  H33
CONECT      C17    4 C16  C18  H34  H35
CONECT      C18    4 C17  C19  H36  H37
CONECT      C19    4 C18  C20  H38  H39
CONECT      C20    4 C19  C21  H40  H41
CONECT      C21    4 C20  C22  H42  H43
CONECT      C22    4 C21  H44  H45  H46
xxCONECT      H22    1 O4
CONECT      H23    1 C7
CONECT      H24    1 C8
CONECT      H25    1 C10
CONECT      H26    1 C11
CONECT      H27    1 C12
CONECT      H28    1 C13
CONECT      HXT    1 OXT
CONECT      H30    1 C15
CONECT      H31    1 C15
CONECT      H32    1 C16
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C17
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C19
CONECT      H39    1 C19
CONECT      H40    1 C20
CONECT      H41    1 C20
CONECT      H42    1 C21
CONECT      H43    1 C21
CONECT      H44    1 C22
CONECT      H45    1 C22
CONECT      H46    1 C22
END   
HET    S12             81
HETSYN     S12 1-oleoyl-2-hydroxy-sn-glycero-3-phospho-L-serine
HETNAM     S12 O-[(S)-hydroxy{[(2S)-2-hydroxy-3-(octadec-9-enoyloxy)pr
HETNAM   2 S12 opyl]oxy}phosphoryl]-L-serine
FORMUL      S12    C24 H46 N1 O9 P1

RESIDUE   S13     43
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C15  C13
CONECT      C15    4 C12 H151 H152 H153
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     4 C9   C7   N1   H8
CONECT      C7     4 C8   C1   H71  H72
CONECT      N1     3 C8   O7   HN1
CONECT      O7     2 N1   C1
CONECT      C1     4 C7   O7   O5   C2
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H8     1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    S13             43
HETSYN     S13 (1R)-3'-(4-methylphenyl)-spiro[1,5-anhydro-D-glucitol-1
HETSYN   2 S13 ,5'-isoxazoline]
HETNAM     S13 (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylpheny
HETNAM   2 S13 l)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
FORMUL      S13    C15 H21 N1 O6

RESIDUE   S14     56
CONECT      C1     3 C2   N6   N9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   N6   H5
CONECT      N6     3 C1   C5   N7
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C1   C8
CONECT      C14    3 C4   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C24    4 C17  C25  C28  H24
CONECT      C25    4 C24  C26  N30  H25
CONECT      C26    3 C25  N27  O32
CONECT      N27    3 C26  C43  C46
CONECT      C28    3 C24  O33  N34
CONECT      N30    3 C25 H301 H302
CONECT      O32    1 C26
CONECT      O33    1 C28
CONECT      N34    3 C28  C35  C39
CONECT      C35    4 N34 H351 H352 H353
CONECT      C39    4 N34 H391 H392 H393
CONECT      C43    4 N27  C44 H431 H432
CONECT      C44    4 C43  C45  F53  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 N27  C45 H461 H462
CONECT      F53    1 C44
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H301    1 N30
CONECT     H302    1 N30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
END   
HET    S14             56
HETNAM     S14 6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3
HETNAM   2 S14 S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2
HETNAM   3 S14 ,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
FORMUL      S14    C22 H25 F1 N6 O2

RESIDUE   S17     51
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  BR1  CE2
CONECT      BR1    1 CZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OAT
CONECT      O      1 C
CONECT      OAT    2 C    CAA
CONECT      CAA    4 OAT HAA1 HAA2 HAA3
CONECT      N      3 CA   CAV  H
CONECT      CAV    3 N    OAC  CAP
CONECT      OAC    1 CAV
CONECT      CAP    4 CAV  CAN HAP1 HAP2
CONECT      CAN    4 CAP  CAL HAN1 HAN2
CONECT      CAL    4 CAN  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CAM HAK1 HAK2
CONECT      CAM    4 CAK  CAO HAM1 HAM2
CONECT      CAO    4 CAM  CAU HAO1 HAO2
CONECT      CAU    3 CAO  OAB  NAR
CONECT      OAB    1 CAU
CONECT      NAR    3 CAU  OAE  HAR
CONECT      OAE    2 NAR  HAE
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAR    1 NAR
CONECT      HAE    1 OAE
END   
HET    S17             51
HETNAM     S17 methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phe
HETNAM   2 S17 nylalaninate
FORMUL      S17    C18 H25 Br1 N2 O5

RESIDUE   S19     47
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C25
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C24
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   N8   C20
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   N10  N18
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  C16  H11
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H15 H15A
CONECT      C16    4 C11  C15  N17  H16
CONECT      N17    3 C16 HN17 HN1A
CONECT      N18    2 C9   C19
CONECT      C19    3 N18  C20  H19
CONECT      C20    3 C7   C19  C21
CONECT      C21    3 C20  N22  O23
CONECT      N22    3 C21 HN22 HN2A
CONECT      O23    1 C21
CONECT      C24    3 C5   C25  H24
CONECT      C25    3 C2   C24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN6    1 N6
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    S19             47
HETSYN     S19 GSK143
HETNAM     S19 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(
HETNAM   2 S19 4-methylphenyl)amino]pyrimidine-5-carboxamide
FORMUL      S19    C17 H22 N6 O2

RESIDUE   S1A     81
CONECT      C1     3 C2   O1   O18
CONECT      C2     4 C1   C3   C19  H2
CONECT      C3     4 C2   C4   O3   O7
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   C7   C21  H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   C22  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  O11  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C25  O18  H17
CONECT      C19    4 C2  H191 H192 H193
CONECT      C20    4 O4  H201 H202 H203
CONECT      C21    4 C6  H211 H212 H213
CONECT      C22    4 C8  H221 H222 H223
CONECT      C23    4 O11 H231 H232 H233
CONECT      C24    4 O12 H241 H242 H243
CONECT      C25    3 C17  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      O1     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C4   C20
CONECT      O5     2 C5   HA
CONECT      O7     2 C3   C7
CONECT      O11    2 C11  C23
CONECT      O12    2 C12  C24
CONECT      O18    2 C1   C17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H3     1 O3
CONECT      HA     1 O5
END   
HET    S1A             81
HETNAM     S1A SORAPHEN A
FORMUL      S1A    C29 H44 O8

RESIDUE   S1H     65
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   S1
CONECT      OXT    2 C    HXT
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      S1     4 OG   C1   O1S  O2S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    S1H             65
HETNAM     S1H 1-HEXADECANOSULFONYL-O-L-SERINE
FORMUL      S1H    C19 H39 N1 O5 S1

RESIDUE   S1P     63
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   P22
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      P22    4 O1   O23  O24  O25
CONECT      O23    2 P22 HO23
CONECT      O24    2 P22 HO24
CONECT      O25    1 P22
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
xxCONECT     HO23    1 O23
xxCONECT     HO24    1 O24
END   
HET    S1P             63
HETSYN     S1P sphingosine 1-phosphate
HETNAM     S1P (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydroge
HETNAM   2 S1P n phosphate
FORMUL      S1P    C18 H38 N1 O5 P1

RESIDUE   S1S    101
CONECT      O9     2 C40  HO9
CONECT      C40    3 O9   O8   C39
CONECT      O8     1 C40
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C15  C37  H38
CONECT      C15    4 C38  C16  C14  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C22  C20
CONECT      C22    4 C19  C24  C23  H22
CONECT      C24    3 C22  O3   O2
CONECT      O3     1 C24
CONECT      O2     2 C24  HO2
CONECT      C23    3 C22  O1   O
CONECT      O1     2 C23  HO1
CONECT      O      1 C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C37    3 C38  O7   N3
CONECT      O7     1 C37
CONECT      N3     3 C37  C31  HN3
CONECT      C31    4 N3   C32  C36  C30
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C31  C35 H361 H362
CONECT      C30    3 C31  O6   N2
CONECT      O6     1 C30
CONECT      N2     3 C30  C27  HN2
CONECT      C27    4 N2   C28  C26  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  N1   O5
CONECT      N1     3 C29 HN11 HN12
CONECT      O5     1 C29
CONECT      C26    3 C27  O4   N
CONECT      O4     1 C26
CONECT      N      3 C26  C25  HN
CONECT      C25    4 N    C11 H251 H252
CONECT      C11    4 C12  C25  C10  H11
CONECT      C10    4 C11  C   H101 H102
CONECT      C      3 C10  C1   C8
CONECT      C1     3 C    C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C9   HC3
CONECT      C9     3 C3   C8   C4
CONECT      C8     3 C    C9   C7
CONECT      C7     3 C8   C6   HC7
CONECT      C6     3 C7   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C9   C5   HC4
CONECT      HO9    1 O9
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H38    1 C38
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HN3    1 N3
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      HN2    1 N2
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN     1 N
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HC4    1 C4
END   
HET    S1S            101
HETNAM     S1S 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXY
HETNAM   2 S1S METHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,
HETNAM   3 S1S 19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACI
HETNAM   4 S1S D
FORMUL      S1S    C41 H46 N4 O10

RESIDUE   S1T     52
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  C3  H7'1 H7'2
CONECT      C3     3 C7'  C2   C4
CONECT      C2     3 C3   S1   CP1
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 C3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      CP1    4 C2   CP2  OP1  H1
CONECT      CP2    4 CP1 HP21 HP22 HP23
CONECT      OP1    2 CP1  HP1
CONECT      HP1    1 OP1
CONECT      H1     1 CP1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP23    1 CP2
END   
HET    S1T             52
HETSYN     S1T 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP
HETNAM     S1T 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1
HETNAM   2 S1T -HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIP
HETNAM   3 S1T HOSPHATE
FORMUL      S1T    C15 H23 N3 O8 P2 S1

RESIDUE   S1Y     52
CONECT      S1     4 O2   O3   O4   N5
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      O4     1 S1
CONECT      N5     3 S1   C6   HN5
CONECT      C6     4 N5   C7   C10  H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   N9   H8   H8A
CONECT      N9     3 C8   C10  C13
CONECT      C10    4 C6   N9   C11  H10
CONECT      C11    3 C10  O12  H11
CONECT      O12    1 C11
CONECT      C13    3 N9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16 HN15
CONECT      C16    4 N15  C17  C25  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21  C24
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22 HN23 HN2A
CONECT      C24    4 N20  C25  H24 H24A
CONECT      C25    4 C16  C24  H25 H25A
CONECT      HO3    1 O3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    S1Y             52
HETNAM     S1Y [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl
HETNAM   2 S1Y }-2-formylpyrrolidin-3-yl]sulfamic acid
FORMUL      S1Y    C14 H27 N5 O5 S1

RESIDUE   S21     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    3 C9   O11  C12
CONECT      O11    1 C10
CONECT      C12    4 C10  F1C  F2C  F3C
CONECT      N13    3 C3   O1N  O2N
CONECT      F1C    1 C12
CONECT      O1N    1 N13
CONECT      F2C    1 C12
CONECT      O2N    1 N13
CONECT      F3C    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    S21             24
HETNAM     S21 4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
FORMUL      S21    C10 H6 F3 N1 O4

RESIDUE   S22     71
CONECT      CAT    4 CAU  NAS  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAY  CAW  HAV
CONECT      OAY    2 CAV HOAY
CONECT      CAW    4 CAV  CAX  HAW HAWA
CONECT      CAX    4 CAW  NAS  HAX HAXA
CONECT      NAS    3 CAT  CAX  CAN
CONECT      CAN    3 NAS  CAO  CAM
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  OAQ  CAK
CONECT      OAQ    2 CAP  CAR
CONECT      CAR    4 OAQ  HAR HARA HARB
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAP  CAL  NAJ
CONECT      NAJ    3 CAK  CAA HNAJ
CONECT      CAA    3 NAJ  CAB  NAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      NAF    2 CAA  CAE
CONECT      CAE    3 NAF  NAI  CAD
CONECT      NAI    3 CAE  CAH HNAI
CONECT      CAH    3 NAI  CAG  HAH
CONECT      CAG    3 CAH  CAD  HAG
CONECT      CAD    3 CAE  CAG  CAC
CONECT      CAC    3 CAB  CAD  NAZ
CONECT      NAZ    3 CAC  CBA HNAZ
CONECT      CBA    3 NAZ  CBF  CBB
CONECT      CBF    3 CBA  CBE  HBF
CONECT      CBE    3 CBF  CBD  HBE
CONECT      CBD    3 CBE  CBC  HBD
CONECT      CBC    3 CBD  CBB  HBC
CONECT      CBB    3 CBA  CBC  SBG
CONECT      SBG    4 CBB  OBH  OBI  CBJ
CONECT      OBH    1 SBG
CONECT      OBI    1 SBG
CONECT      CBJ    4 SBG  CBL  CBK  HBJ
CONECT      CBL    4 CBJ  HBL HBLA HBLB
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HOAY    1 OAY
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HNAJ    1 NAJ
CONECT      HAB    1 CAB
CONECT     HNAI    1 NAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT     HNAZ    1 NAZ
CONECT      HBF    1 CBF
CONECT      HBE    1 CBE
CONECT      HBD    1 CBD
CONECT      HBC    1 CBC
CONECT      HBJ    1 CBJ
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HBLB    1 CBL
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
END   
HET    S22             71
HETNAM     S22 1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2
HETNAM   2 S22 ,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
FORMUL      S22    C28 H33 N5 O4 S1

RESIDUE   S23     56
CONECT      O2     1 P
CONECT      P      4 O2   O1   C1   C3
CONECT      O1     2 P    HO1
CONECT      C1     4 P    N1   C2   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      C3     4 P    C4   H3   H3A
CONECT      C4     4 C3   C6   C5   H4
CONECT      C6     4 C4   C7   H6   H6A
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C10  H8
CONECT      C10    3 C8   C12  H10
CONECT      C12    3 C10  C11  H12
CONECT      C11    3 C12  C9   H11
CONECT      C9     3 C7   C11  H9
CONECT      C5     3 C4   O3   N2
CONECT      O3     1 C5
CONECT      N2     3 C5   C13  HN2
CONECT      C13    4 N2   C14  C15  H13
CONECT      C14    3 C13  O4   O5
CONECT      O4     1 C14
CONECT      O5     2 C14  HO5
CONECT      C15    4 C13  C16  H15 H15A
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C16  C19  H17
CONECT      C19    3 C17  C21  H19
CONECT      C21    3 C19  C20  H21
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C16  C20  H18
xxCONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      HO5    1 O5
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H18    1 C18
END   
HET    S23             56
HETNAM     S23 N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benz
HETNAM   2 S23 ylpropanoyl}-L-phenylalanine
FORMUL      S23    C21 H27 N2 O5 P1

RESIDUE   S24     18
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   O3   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O4   C1
CONECT      C7     3 O2   O1   S1
CONECT      O2     2 C7   HO2
CONECT      O4     2 C6   HO4
CONECT      O1     1 C7
CONECT      S1     2 C7   C1
CONECT      C1     3 C2   C6   S1
CONECT      O3     2 C4   HO3
CONECT      C3     3 C2   C4   H3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO3    1 O3
CONECT      H3     1 C3
END   
HET    S24             18
HETNAM     S24 S-(2,4-dihydroxyphenyl) hydrogen thiocarbonate
FORMUL      S24    C7 H6 O4 S1

RESIDUE   S25     53
CONECT      C      4 N    C1   H1   H2
CONECT      N      3 C    C3   C19
CONECT      O      2 C1   C2
CONECT      S      2 C10  C11
CONECT      C1     4 C    O    H3   H4
CONECT      C2     4 O    C3   H5   H6
CONECT      C3     4 N    C2   H7   H8
CONECT      C4     3 C5   C9   C11
CONECT      C5     3 C4   C6   H9
CONECT      C6     3 C5   C7   C21
CONECT      C7     3 C6   N8   H10
CONECT      N8     2 C7   C9
CONECT      C9     3 C4   N8   H11
CONECT      C10    3 S    N13  N20
CONECT      C11    3 S    C4   C12
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C10  C12
CONECT      C14    3 C15  C19  H13
CONECT      C15    3 C14  N16  H14
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  N20
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 N    C14  C18
CONECT      N20    3 C10  C17  H16
CONECT      C21    3 C6   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24  H17
CONECT      C24    4 N23  C25  H18  H19
CONECT      C25    4 C24  N26  H20  H21
CONECT      N26    3 C25  H22  H23
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C3
CONECT      H8     1 C3
CONECT      H9     1 C5
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C18
CONECT      H16    1 N20
CONECT      H17    1 N23
CONECT      H18    1 C24
CONECT      H19    1 C24
CONECT      H20    1 C25
CONECT      H21    1 C25
CONECT      H22    1 N26
CONECT      H23    1 N26
END   
HET    S25             53
HETNAM     S25 N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]
HETNAM   2 S25 amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
FORMUL      S25    C20 H23 N7 O2 S1

RESIDUE   S27     53
CONECT      C1     3 C2   C6   P7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      P7     4 C1   O8   C9   N10
CONECT      O8     1 P7
CONECT      C9     4 P7   H91  H92  H93
CONECT      N10    3 P7   C11  C18
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 N10  C    C7   H18
CONECT      C      3 C18  NA   OB
CONECT      NA     3 C    OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C
CONECT      C7     4 C18  C8   H71  H72
CONECT      C8     4 C7   C10  C23  H8
CONECT      C10    4 C8  H101 H102 H103
CONECT      C23    4 C8  H231 H232 H233
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HNA    1 NA
CONECT      HOA    1 OA
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    S27             53
HETNAM     S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[P
HETNAM   2 S27 HENYL]-P-[METHYL]PHOSPHINAMID
FORMUL      S27    C20 H27 N2 O3 P1

RESIDUE   S28     59
CONECT      C7     4 S8   C6   H7   H7A
CONECT      S8     4 C7   O13  O14  N9
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    3 C10  O15  N12
CONECT      O15    1 C11
CONECT      N12    3 C11  C16  C23
CONECT      C16    4 N12  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C21    4 C16  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 N12  C22  H23 H23A
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C24  H20 H20A
CONECT      C24    3 C20  C31  C25
CONECT      C31    3 C24  C29  H31
CONECT      C29    3 C31  C28  H29
CONECT      C28    3 C29  C26  C27
CONECT      C26    3 C28  N30  N32
CONECT      N30    2 C26 HN30
CONECT      N32    3 C26 HN32 HN3A
CONECT      C27    3 C28  C25  H27
CONECT      C25    3 C24  C27  H25
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H27    1 C27
CONECT      H25    1 C25
END   
HET    S28             59
HETNAM     S28 N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-pr
HETNAM   2 S28 olinamide
FORMUL      S28    C22 H27 N5 O4 S1

RESIDUE   S29     62
CONECT      C7     4 S8   C6   H7   H7A
CONECT      S8     4 C7   O13  O14  N9
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   H5
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C33  C11  H10
CONECT      C33    4 C10  H33 H33A H33B
CONECT      C11    3 C10  O15  N12
CONECT      O15    1 C11
CONECT      N12    3 C11  C16  C23
CONECT      C16    4 N12  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      C21    4 C16  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 N12  C22  H23 H23A
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C24  H20 H20A
CONECT      C24    3 C20  C31  C25
CONECT      C31    3 C24  C29  H31
CONECT      C29    3 C31  C28  H29
CONECT      C28    3 C29  C26  C27
CONECT      C26    3 C28  N30  N32
CONECT      N30    2 C26 HN30
CONECT      N32    3 C26 HN32 HN3A
CONECT      C27    3 C28  C25  H27
CONECT      C25    3 C24  C27  H25
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H31    1 C31
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT     HN32    1 N32
CONECT     HN3A    1 N32
CONECT      H27    1 C27
CONECT      H25    1 C25
END   
HET    S29             62
HETNAM     S29 N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L
HETNAM   2 S29 -prolinamide
FORMUL      S29    C23 H29 N5 O4 S1

RESIDUE   S2A     73
CONECT      C10    3 CW9  CW5  CW1
CONECT      C11    4 CW9  C12  C23  H11
CONECT      CW9    4 C10  C11  C25  CW8
CONECT      C22    3 C23  C21  H22
CONECT      C25    3 CW9  C24  H25
CONECT      C12    4 C11  C24  C13  H12
CONECT      C23    3 C11  C22  C14
CONECT      CW5    3 C10  CW4  CW6
CONECT      C24    3 C25  C12  H24
CONECT      CW8    3 CW9  CW7  OW1
CONECT      C14    3 C23  C15  C13
CONECT      CW1    3 C10  CW2  HW1
CONECT      CW2    3 CW1  CW3  OW2
CONECT      C16    3 C21  C15  C17
CONECT      CW3    3 CW2  CW4  HW3
CONECT      CW4    3 CW5  CW3  HW4
CONECT      C21    3 C22  C16  C20
CONECT      CW7    3 CW8  CW6  HW7
CONECT      C15    3 C14  C16  H15
CONECT      C20    3 C21  C19  H20
CONECT      C13    4 C12  C14  OW3  H13
CONECT      CW6    3 CW5  CW7  HW6
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C16  C18  H17
CONECT      C19    3 C20  C18  H19
CONECT      C26    4 OW7  C27  OW3  H26
CONECT      OW7    2 C26  C30
CONECT      C30    4 OW7  C29  C31  H30
CONECT      C29    4 C30  OW5  C28  H29
CONECT      OW5    2 C29 HOW5
CONECT      C28    4 C29  OW4  C27  H28
CONECT      OW4    2 C28 HOW4
CONECT      C27    4 C26  C28  NW1  H27
CONECT      NW1    3 C27  CN  HNW1
CONECT      C31    4 C30 H311 H312 H313
CONECT      OW3    2 C13  C26
CONECT      CN     4 NW1  HN1  HN2  HN3
CONECT      OW2    2 CW2  CM
CONECT      CM     4 OW2  HM1  HM2  HM3
CONECT      OW1    1 CW8
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H24    1 C24
CONECT      HW1    1 CW1
CONECT      HW3    1 CW3
CONECT      HW4    1 CW4
CONECT      HW7    1 CW7
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT      HW6    1 CW6
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HOW5    1 OW5
CONECT      H28    1 C28
CONECT     HOW4    1 OW4
CONECT      H27    1 C27
CONECT     HNW1    1 NW1
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    S2A             73
HETSYN     S2A SPIROCYCLIC ALKENE
HETNAM     S2A (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2
HETNAM   2 S2A H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALE
HETNAM   3 S2A N]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPY
HETNAM   4 S2A RANOSIDE
FORMUL      S2A    C33 H33 N1 O6

RESIDUE   S2C     26
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 OXT  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD1  HD2
CONECT      CE     4 CD   B    HE1  HE2
CONECT      B      4 CE   O1   O2   O3
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      O3     2 B    HO3
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    S2C             26
HETNAM     S2C S-2-(BORONOETHYL)-L-CYSTEINE
FORMUL      S2C    C5 H13 B1 N1 O5 S1 1-

RESIDUE   S2D     25
CONECT      O2     1 C4
CONECT      C4     3 O2   C27  N1
CONECT      C27    3 C4   C32  C28
CONECT      C32    3 C27  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      N1     3 C4   C2   H1
CONECT      C2     4 N1   C3   C1   H2
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      C1     3 C2   O1   OXT
CONECT      O1     1 C1
CONECT      OXT    2 C1   HXT
CONECT      H1     1 N1
CONECT      H32    1 C32
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      HXT    1 OXT
END   
HET    S2D             25
HETNAM     S2D N-BENZOYL-D-ALANINE
FORMUL      S2D    C10 H11 N1 O3

RESIDUE   S2G     18
CONECT      C1     3 O2   O1   C2
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O5   O4
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      O3     2 C2   HO3
CONECT      O5     2 C5   H5
CONECT      C2     4 C1   C3   O3   H2
CONECT      O4     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 O5
CONECT      HO3    1 O3
CONECT      HO2    1 O2
END   
HET    S2G             18
HETNAM     S2G (2S)-2-HYDROXYPENTANEDIOIC ACID
FORMUL      S2G    C5 H8 O5

RESIDUE   S2H      4
CONECT      S1     2 S2   HS1
CONECT      S2     2 S1   HS2
CONECT      HS1    1 S1
CONECT      HS2    1 S2
END   
HET    S2H              4
HETNAM     S2H Hydrogen disulfide
FORMUL      S2H    H2 S2

RESIDUE   S2M     47
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 C5   N1   H6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      N3     3 C4   C2   H3
CONECT      S2     1 C2
CONECT      C2     3 N3   S2   N1
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C6   C2   C1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O2'    2 C2'  CA'
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OP3    2 P   HOP3
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
xxCONECT     HOP3    1 OP3
END   
HET    S2M             47
HETNAM     S2M 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHAT
HETNAM   2 S2M E
FORMUL      S2M    C13 H21 N2 O9 P1 S1

RESIDUE   S2N     84
CONECT      CAA    3 CAB  OAM  SAO
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  OAN  HAC
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAP    4 CAQ  SAO  HAP HAPA
CONECT      CAQ    4 CAP  NAR  HAQ HAQA
CONECT      CAS    3 CAT  NAR  OAY
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  NAV  HAU HAUA
CONECT      NAR    3 CAQ  CAS HNAR
CONECT      OAM    1 CAA
CONECT      OAN    2 CAC HOAN
CONECT      OAY    1 CAS
CONECT      SAO    2 CAA  CAP
CONECT      CAW    3 CAX  NAV  OAZ
CONECT      CAX    4 CAW  CBA  OBI  HAX
CONECT      NAV    3 CAU  CAW HNAV
CONECT      OAZ    1 CAW
CONECT      CBA    4 CAX  CBB  CBG  CBH
CONECT      CBB    4 CBA  OBC  HBB HBBA
CONECT      CBF    4 OBE  HBF HBFA HBFB
CONECT      CBG    4 CBA  HBG HBGA HBGB
CONECT      CBH    4 CBA  HBH HBHA HBHB
CONECT      OBC    2 CBB  PBD
CONECT      OBE    2 CBF  PBD
CONECT      OBI    2 CAX HOBI
CONECT      OBJ    1 PBD
CONECT      OBK    2 PBD HOBK
CONECT      PBD    4 OBC  OBE  OBJ  OBK
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAR    1 NAR
CONECT     HOAN    1 OAN
CONECT      HAX    1 CAX
CONECT     HNAV    1 NAV
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT     HBFB    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT     HBGB    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
CONECT     HOBI    1 OBI
xxCONECT     HOBK    1 OBK
END   
HET    S2N             84
HETNAM     S2N S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosph
HETNAM   2 S2N oryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl
HETNAM   3 S2N ] (3R)-3-hydroxydodecanethioate
FORMUL      S2N    C24 H47 N2 O9 P1 S1

RESIDUE   S2P     19
CONECT      CD2    3 CG   OD2  NE2
CONECT      CG     3 CD2  ND1  CB
CONECT      ND1    2 CG   SE1
CONECT      CB     4 CG   CA   HB   HBA
CONECT      CA     4 CB   C    N    HA
CONECT      OD2    2 CD2 HOD2
CONECT      O      1 C
CONECT      C      3 CA   O    OXT
CONECT      OXT    2 C    HXT
CONECT      NE2    2 CD2  SE1
CONECT      N      3 CA   H    H2
CONECT      SE1    2 ND1  NE2
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT     HOD2    1 OD2
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
END   
HET    S2P             19
HETNAM     S2P (2S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propano
HETNAM   2 S2P ic acid
FORMUL      S2P    C5 H7 N3 O3 S1

RESIDUE   S30     55
CONECT      CAT    4 CAL HAT1 HAT2 HAT3
CONECT      CAL    3 CAT  CAM  CAK
CONECT      CAM    3 CAL  CAE  HAM
CONECT      CAE    3 CAM  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAL  CAC  NAJ
CONECT      NAJ    3 CAK  CAI  CAR
CONECT      CAI    3 NAJ  OAB  CAH
CONECT      OAB    1 CAI
CONECT      CAH    3 CAI  CAG  CAP
CONECT      CAG    3 CAH  CAA  CAF
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAN    3 CAF  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAH  CAO  NAQ
CONECT      NAQ    2 CAP  CAR
CONECT      CAR    3 NAJ  NAQ  CAS
CONECT      CAS    4 CAR  NAV HAS1 HAS2
CONECT      NAV    3 CAS  NAU  C6
CONECT      NAU    2 NAV  CAZ
CONECT      C6     3 NAV  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NBE  C5
CONECT      NBE    3 C4  HBE1 HBE2
CONECT      C5     3 C6   C4   CAZ
CONECT      CAZ    3 NAU  C5   CBD
CONECT      CBD    2 CAZ  CBF
CONECT      CBF    2 CBD  CBG
CONECT      CBG    4 CBF  OBH HBG1 HBG2
CONECT      OBH    2 CBG  HBH
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAM    1 CAM
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H2     1 C2
CONECT     HBE1    1 NBE
CONECT     HBE2    1 NBE
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT      HBH    1 OBH
END   
HET    S30             55
HETNAM     S30 2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4
HETNAM   2 S30 -d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)qu
HETNAM   3 S30 inazolin-4(3H)-one
FORMUL      S30    C25 H21 N7 O2

RESIDUE   S33     81
CONECT      S26    4 C1   O5   O42  N3
CONECT      CL4    1 C41
CONECT      C1     3 S26  C47  C40
CONECT      C45    4 O44  H45 H45A H45B
CONECT      O44    2 C45  C43
CONECT      C43    3 O44  C46  C41
CONECT      O5     1 S26
CONECT      O42    1 S26
CONECT      C47    3 C1   C46  H47
CONECT      C40    3 C1   C41  H40
CONECT      C46    3 C43  C47  H46
CONECT      C41    3 CL4  C43  C40
CONECT      C8     3 O9   C6   N10
CONECT      N3     3 S26  C6   HN3
CONECT      O9     1 C8
CONECT      C31    4 C32  N30  H31 H31A
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C38
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C38    2 C35  N39
CONECT      N39    1 C38
CONECT      C6     4 C8   N3   C7   H6
CONECT      C7     4 C6   C28  H7   H7A
CONECT      C28    3 C7   O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C31  C28 HN30
CONECT      N10    3 C8   C11  C14
CONECT      C11    4 N10  C15  C12  H11
CONECT      C15    3 C11  O16  N17
CONECT      O16    1 C15
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 N10  C13  H14 H14A
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C25  C21
CONECT      C25    4 C20  N27  H25 H25A
CONECT      N27    3 C25 HN27 HN2A
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  CL2  C24
CONECT      CL2    1 C23
CONECT      C24    3 C19  C23  H24
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H47    1 C47
CONECT      H40    1 C40
CONECT      H46    1 C46
CONECT      HN3    1 N3
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN30    1 N30
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
END   
HET    S33             81
HETNAM     S33 (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[
HETNAM   2 S33 (2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-
HETNAM   3 S33 [(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]p
HETNAM   4 S33 yrrolidine-2-carboxamide
FORMUL      S33    C32 H34 Cl2 N6 O6 S1

RESIDUE   S35     65
CONECT      C35    4 C30 H351 H352 H353
CONECT      C30    3 C35  C31  C29
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  C24
CONECT      C24    4 C29  C25  N23  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  O28  O27
CONECT      O28    1 C26
CONECT      O27    2 C26  H27
CONECT      N23    3 C24  C21  H23
CONECT      C21    3 N23  O22  C10
CONECT      O22    1 C21
CONECT      C10    3 C21  N9   C11
CONECT      N9     2 C10  N8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  N8
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  C17  O16  H15
CONECT      C17    4 C15  C19  C20  C18
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C18    4 C17 H181 H182 H183
CONECT      O16    2 C15  H16
CONECT      N8     3 N9   C12  C6
CONECT      C6     3 N8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   F7
CONECT      F7     1 C1
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H23    1 N23
CONECT      H27    1 O27
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 O16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    S35             65
HETNAM     S35 (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dim
HETNAM   2 S35 ethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-me
HETNAM   3 S35 thylphenyl)propanoic acid
FORMUL      S35    C26 H30 F1 N3 O5

RESIDUE   S38     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   N8   O18
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C9   C10  H11 H11A
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C7
CONECT      C19    2 C2   N20
CONECT      N20    1 C19
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    S38             34
HETNAM     S38 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide
FORMUL      S38    C17 H14 N2 O1

RESIDUE   S3B     27
CONECT      C1     3 O2   C7   C12
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   O6
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      O6     1 C3
CONECT      C7     3 C1   C8   C9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C1   C11  C13
CONECT      C13    3 C12  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HO15    1 O15
END   
HET    S3B             27
HETNAM     S3B 3-methyl-2-(propanoyloxy)benzoic acid
FORMUL      S3B    C11 H12 O4

RESIDUE   S3H      5
CONECT      S3     2 S2   HS3
CONECT      S2     2 S3   S1
CONECT      S1     2 S2   HS1
CONECT      HS3    1 S3
CONECT      HS1    1 S1
END   
HET    S3H              5
HETNAM     S3H trisulfane
FORMUL      S3H    H2 S3

RESIDUE   S3P     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   HO3
CONECT      O4     2 C7   HO4
CONECT      O5     1 C7
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
END   
HET    S3P             27
HETNAM     S3P SHIKIMATE-3-PHOSPHATE
FORMUL      S3P    C7 H11 O8 P1

RESIDUE   S41     52
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   O12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C1   C8
CONECT      C8     3 O7   C9   C10
CONECT      C9     3 C2   C8   H9
CONECT      C10    4 C8   H10 H10A H10B
CONECT      C11    3 C5   O13  N14
CONECT      O12    2 C3   C15
CONECT      O13    1 C11
CONECT      N14    3 C11  C26 HN14
CONECT      C15    3 O12  C16  C20
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  C21
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H20
CONECT      C21    3 C18  N22  O23
CONECT      N22    3 C21  C24  C25
CONECT      O23    1 C21
CONECT      C24    4 N22  H24 H24A H24B
CONECT      C25    4 N22  H25 H25A H25B
CONECT      C26    3 N14  N27  C31
CONECT      N27    2 C26  C28
CONECT      C28    3 N27  C29  H28
CONECT      C29    3 C28  N30  C32
CONECT      N30    2 C29  C31
CONECT      C31    3 C26  N30  H31
CONECT      C32    4 C29  H32 H32A H32B
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    S41             52
HETNAM     S41 N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carb
HETNAM   2 S41 amoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
FORMUL      S41    C22 H20 N6 O4

RESIDUE   S44     78
CONECT      O33    2 C1  HO33
CONECT      O34    1 C1
CONECT      C1     3 O33  O34  C2
CONECT      C2     4 C1   C3   C5   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     4 C2   C6   H5   H5A
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O37
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O37    2 C9   C30
CONECT      C30    4 O37  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C12    4 C8   N35  H12 H12A
CONECT      N35    3 C12  C13 HN35
CONECT      C13    3 N35  O36  C14
CONECT      O36    1 C13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  C21  C25  C26
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  C29  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  C28  H24
CONECT      C25    4 C20  C24  H25 H25A
CONECT      C26    4 C20  C27  H26 H26A
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C24  C27  H28 H28A
CONECT      C29    4 C22  C27  H29 H29A
CONECT     HO33    1 O33
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN35    1 N35
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    S44             78
HETSYN     S44 (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propo
HETSYN   2 S44 xybenzyl} butyric acid
HETNAM     S44 (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~
HETNAM   2 S44 3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butan
HETNAM   3 S44 oic acid
FORMUL      S44    C32 H41 N1 O4

RESIDUE   S45     32
CONECT      CL1    1 C7
CONECT      C7     3 CL1  C10  C9
CONECT      C10    3 C7   C6   H10
CONECT      C6     3 C10  C4   H6
CONECT      C4     3 C6   C5   C1
CONECT      C5     3 C4   C9   H5
CONECT      C9     3 C7   C5   H9
CONECT      C1     3 C4   N1   N2
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   O1   C3
CONECT      O1     2 C2   N2
CONECT      N2     2 C1   O1
CONECT      C3     4 C2   C11  C8   H3
CONECT      C11    4 C3   C13  H11 H11A
CONECT      C13    4 C11  C12  H13 H13A
CONECT      C12    4 C13  N3   H12 H12A
CONECT      N3     3 C12  C8   HN3
CONECT      C8     4 C3   N3   H8   H8A
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    S45             32
HETNAM     S45 (3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperid
HETNAM   2 S45 ine
FORMUL      S45    C13 H14 Cl1 N3 O1

RESIDUE   S47     58
CONECT      C1     4 O1   C4   C7   H1
CONECT      N1     3 C7   C32  HN1
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   O2   C6
CONECT      O2     1 C2
CONECT      O3     2 C4   C5
CONECT      C4     4 C1   O3   C32  H4
CONECT      O4     1 C5
CONECT      C5     3 O3   O4   C34
CONECT      C6     4 C2   C13  H6   H6A
CONECT      C7     4 C1   N1   H7   H7A
CONECT      C13    3 C6   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C13  C17  C19
CONECT      C19    3 C18  C23  H19
CONECT      C20    3 C24  C33  H20
CONECT      C21    3 C22  C23  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C19  C21  H23
CONECT      C24    3 C20  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    3 C26  C31  C33
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C27  C30  H31
CONECT      C32    4 N1   C4   H32 H32A
CONECT      C33    3 C20  C27  C34
CONECT      C34    4 C5   C33  H34 H34A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    S47             58
HETNAM     S47 (3S,4S)-pyrrolidine-3,4-diyl bis(naphthalen-1-ylacetate
HETNAM   2 S47 )
FORMUL      S47    C28 H25 N1 O4

RESIDUE   S48     68
CONECT      CAB    4 NBJ HAB1 HAB2 HAB3
CONECT      NBJ    3 CAB  CAR  CAP
CONECT      CAR    3 NBJ  CBE  HAR
CONECT      CAP    3 NBJ  NAX  HAP
CONECT      NAX    2 CAP  CBE
CONECT      CBE    3 CAR  NAX  SBL
CONECT      SBL    4 CBE  OAE  OAF  N
CONECT      OAE    1 SBL
CONECT      OAF    1 SBL
CONECT      N      3 SBL  CA   CBG
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    OAY
CONECT      O      1 C
CONECT      OAY    2 C    CAA
CONECT      CAA    4 OAY HAA1 HAA2 HAA3
CONECT      CBG    4 N    CAV  CAS  HBG
CONECT      CAV    4 CBG  NBH HAV1 HAV2
CONECT      CAS    4 CBG  CBC HAS1 HAS2
CONECT      CBC    3 CAS  CAQ  CBF
CONECT      CAQ    3 CBC  CBB  HAQ
CONECT      CBB    3 CAQ  CBA  CAL
CONECT      CBA    3 CBB  CAJ  CAK
CONECT      CAJ    3 CBA  CAH  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CBA  CAI  HAK
CONECT      CAL    3 CBB  CAM  HAL
CONECT      CAM    3 CAL  CBF  HAM
CONECT      CBF    3 CBC  CAM  NBH
CONECT      NBH    3 CAV  CBF  CAU
CONECT      CAU    4 NBH  CBD HAU1 HAU2
CONECT      CBD    3 CAU  CAN  NBK
CONECT      CAN    3 CBD  NAW  HAN
CONECT      NAW    2 CAN  CAO
CONECT      CAO    3 NAW  NBK  HAO
CONECT      NBK    3 CBD  CAO  CAC
CONECT      CAC    4 NBK HAC1 HAC2 HAC3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBG    1 CBG
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAQ    1 CAQ
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    S48             68
HETNAM     S48 METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-
HETNAM   2 S48 PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H
HETNAM   3 S48 -IMIDAZOL-4-YL)SULFONYL]GLYCINATE
FORMUL      S48    C27 H30 N6 O4 S1

RESIDUE   S4A     36
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  H1N6 H2N6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  S4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H8     1 C8
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     HO3'    1 O3'
END   
HET    S4A             36
HETNAM     S4A 2'-deoxy-4'-thioadenosine 5'-(dihydrogen phosphate)
FORMUL      S4A    C10 H14 N5 O5 P1 S1

RESIDUE   S4C     35
CONECT      N1     3 C2   C1'  C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C1'    4 N1   C2'  S4'  H1'
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  O2'  C3'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C4'    4 C3'  S4'  C5'  H4'
CONECT      S4'    2 C1'  C4'
CONECT      OP1    2 P    H1P
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      OP2    2 P    H2P
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP3    1 P
CONECT      H1'    1 C1'
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H4'    1 C4'
xxCONECT      H1P    1 OP1
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
END   
HET    S4C             35
HETNAM     S4C 4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE
FORMUL      S4C    C9 H14 N3 O7 P1 S1

RESIDUE   S4G     37
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H1N2 H2N2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C5'    4 O5'  C4' H15' H25'
CONECT      C4'    4 C5'  S4'  C3'  H4'
CONECT      S4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  S4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT     HO3'    1 O3'
END   
HET    S4G             37
HETNAM     S4G 2'-deoxy-4'-thioguanosine 5'-(dihydrogen phosphate)
FORMUL      S4G    C10 H14 N5 O6 P1 S1

RESIDUE   S4H      6
CONECT      S1     2 S2   HS1
CONECT      S2     3 S1   S3   S4
CONECT      S3     1 S2
CONECT      S4     2 S2   HS4
CONECT      HS1    1 S1
CONECT      HS4    1 S4
END   
HET    S4H              6
HETNAM     S4H trithiosulfurous acid
FORMUL      S4H    H2 S4

RESIDUE   S4M     48
CONECT      CA     4 N    CB   HA1  HA2
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   C5'  HSD
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HSD    1 SD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    S4M             48
HETNAM     S4M 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-
HETNAM   2 S4M DEOXYADENOSINE
FORMUL      S4M    C14 H24 N6 O3 S1

RESIDUE   S4U     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      S4     1 C4
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 S4   N3   C5
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    S4U             34
HETNAM     S4U 4-THIOURIDINE-5'-PHOSPHATE
FORMUL      S4U    C9 H13 N2 O8 P1 S1

RESIDUE   S51     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N12    3 C4   C13  C16
CONECT      C13    3 N12  C14  C17
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 N12  C15  C60
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C26    3 C29  C33  C60
CONECT      C29    3 C26  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C26  C32  H33
CONECT      C39    3 C15  N40  O41
CONECT      N40    3 C39  C42  C46
CONECT      O41    1 C39
CONECT      C42    4 N40  C43  H42 H42A
CONECT      C43    4 C42  N44  H43 H43A
CONECT      N44    3 C43  C45 HN44
CONECT      C45    4 N44  C46  H45 H45A
CONECT      C46    4 N40  C45  H46 H46A
CONECT      C60    4 C16  C26  H60 H60A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN44    1 N44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H60    1 C60
CONECT     H60A    1 C60
END   
HET    S51             55
HETSYN     S51 (2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methan
HETSYN   2 S51 one
HETNAM     S51 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole
FORMUL      S51    C26 H25 N3 O1

RESIDUE   S52     53
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C16  C26
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N12
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N12    3 C4   C13  C16
CONECT      C13    3 N12  C14  C17
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  C16  C39
CONECT      C16    3 O1   N12  C15
CONECT      C17    3 C13  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  H20
CONECT      C26    3 O1   C29  C33
CONECT      C29    3 C26  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C26  C32  H33
CONECT      C39    3 C15  N40  O41
CONECT      N40    3 C39  C42  C46
CONECT      O41    1 C39
CONECT      C42    4 N40  C43  H42 H42A
CONECT      C43    4 C42  N44  H43 H43A
CONECT      N44    3 C43  C45 HN44
CONECT      C45    4 N44  C46  H45 H45A
CONECT      C46    4 N40  C45  H46 H46A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     HN44    1 N44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
END   
HET    S52             53
HETSYN     S52 (2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-metha
HETSYN   2 S52 none
HETNAM     S52 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole
FORMUL      S52    C25 H23 N3 O2

RESIDUE   S53     68
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C23
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      N9     3 C3   C10  C12
CONECT      C10    3 N9   C11  O37
CONECT      C11    3 C4   C10  C52
CONECT      C12    3 N9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C23    4 C2   C24  H23 H23A
CONECT      C24    3 C23  C27  C31
CONECT      C27    3 C24  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C24  C30  H31
CONECT      O37    2 C10  C38
CONECT      C38    3 O37  C39  C43
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  F51
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C38  C42  C47
CONECT      C47    4 C43  H47 H47A H47B
CONECT      F51    1 C40
CONECT      C52    3 C11  N53  O54
CONECT      N53    3 C52  C55  C59
CONECT      O54    1 C52
CONECT      C55    4 N53  C56  H55 H55A
CONECT      C56    4 C55  N57  H56 H56A
CONECT      N57    3 C56  C58 HN57
CONECT      C58    4 N57  C59  H58 H58A
CONECT      C59    4 N53  C58  H59 H59A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H39    1 C39
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     HN57    1 N57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
END   
HET    S53             68
HETNAM     S53 [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrr
HETNAM   2 S53 olo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
FORMUL      S53    C32 H29 F1 N4 O2

RESIDUE   S54     68
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O22  O23  N9
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O22    1 S8
CONECT      O23    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C18  C11  H10
CONECT      C18    4 C10  C19  C20  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C11    3 C10  O17  N12
CONECT      O17    1 C11
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C24  C14  H13
CONECT      C24    3 C13  O33  N25
CONECT      O33    1 C24
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N12  C15  H16 H16A
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C32  C28
CONECT      C32    3 C27  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C34  C29
CONECT      C34    3 C30  N35  N36
CONECT      N35    2 C34 HN35
CONECT      N36    3 C34 HN36 HN3A
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    S54             68
HETNAM     S54 N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-
HETNAM   2 S54 prolinamide
FORMUL      S54    C25 H33 N5 O4 S1

RESIDUE   S55     74
CONECT      O24    1 C21
CONECT      C21    3 O24  O22  C20
CONECT      O22    2 C21  C23
CONECT      C23    4 O22 H231 H232 H233
CONECT      C20    3 C21  C19  C15
CONECT      C19    3 C20  O18  H19
CONECT      O18    2 C19  C17
CONECT      C17    4 O18  O27  C16  H17
CONECT      O27    2 C17  C28
CONECT      C28    4 O27  O33  C29  H28
CONECT      O33    2 C28  C32
CONECT      C32    4 O33  C33  C31  H32
CONECT      C33    4 C32  O34 H331 H332
CONECT      O34    2 C33  H34
CONECT      C31    4 C32  O35  C30  H31
CONECT      O35    2 C31  H35
CONECT      C30    4 C31  O36  C29  H30
CONECT      O36    2 C30  H36
CONECT      C29    4 C28  C30  O37  H29
CONECT      O37    2 C29  H37
CONECT      C16    4 C17  C25  C15  H16
CONECT      C25    4 C16  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      C15    4 C20  C16  C14  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  N12  C8   H13
CONECT      N12    3 C13  C11  H12
CONECT      C11    4 N12  C10 H111 H112
CONECT      C10    4 C11  C7  H101 H102
CONECT      C7     3 C10  C8   C5
CONECT      C8     3 C13  C7   N9
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   N9   C3
CONECT      N9     3 C8   C4   H9
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H31    1 C31
CONECT      H34    1 O34
CONECT      H35    1 O35
CONECT      H30    1 C30
CONECT      H36    1 O36
CONECT      H37    1 O37
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT      H12    1 N12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 N9
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    S55             74
HETNAM     S55 METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-
HETNAM   2 S55 4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]
HETNAM   3 S55 -3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
FORMUL      S55    C27 H36 N2 O9

RESIDUE   S57     42
CONECT      C1     4 O4   H11  H12  H13
CONECT      O4     2 C1   C4A
CONECT      C4A    3 O4   C3A  C5A
CONECT      C3A    3 C4A  C2A  H3A
CONECT      C2A    3 C3A  CL   C1A
CONECT      CL     1 C2A
CONECT      C1A    3 C2A  C6A  O1
CONECT      C6A    3 C1A  C5A  H6A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      O1     2 C1A  C6B
CONECT      C6B    4 O1   C5B H6B1 H6B2
CONECT      C5B    4 C6B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  C3B H4B1 H4B2
CONECT      C3B    4 C4B  C2B H3B1 H3B2
CONECT      C2B    4 C3B  C1B H2B1 H2B2
CONECT      C1B    4 C2B  N1  H1B1 H1B2
CONECT      N1     3 C1B  C2C  C5C
CONECT      C2C    3 N1   N3   H2C
CONECT      N3     2 C2C  C4C
CONECT      C4C    3 N3   C5C  H4C
CONECT      C5C    3 N1   C4C  H5C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3A    1 C3A
CONECT      H6A    1 C6A
CONECT      H5A    1 C5A
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT      H2C    1 C2C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
END   
HET    S57             42
HETNAM     S57 1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEXYL]-IMIDAZOLE
FORMUL      S57    C16 H21 Cl1 N2 O2

RESIDUE   S58     37
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C11  N1
CONECT      C3     3 C1   C4   N2
CONECT      C4     4 C3   F1   F2   F3
CONECT      C5     3 C6   C10  N1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   S1
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  BR1
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     3 C2   C5   N2
CONECT      N2     2 C3   N1
CONECT      N3     3 S1  HN31 HN32
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      BR1    1 C14
CONECT      F1     1 C4
CONECT      F2     1 C4
CONECT      F3     1 C4
CONECT      S1     4 C8   N3   O1   O2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    S58             37
HETNAM     S58 1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYL
HETNAM   2 S58 PYRAZOLE
FORMUL      S58    C16 H11 Br1 F3 N3 O2 S1

RESIDUE   S5B     56
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N01  C05
CONECT      N01    2 C02  O01
CONECT      O01    2 N01  C03
CONECT      C03    3 O01  C04  C05
CONECT      C04    4 C03 H041 H042 H043
CONECT      C05    3 C02  C03  C06
CONECT      C06    3 C05  C07  C24
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C23
CONECT      C10    3 C09  N02  C21
CONECT      N02    3 C10  C11  H02
CONECT      C11    3 N02  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18  C19  C20
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C21    3 C10  C22  C1
CONECT      C22    3 C21  N1   H22
CONECT      N1     2 C22  C23
CONECT      C23    3 C09  N1   C24
CONECT      C24    3 C06  C23  H24
CONECT      C1     3 C21  O02  O1
CONECT      O02    2 C1   HA
CONECT      O1     1 C1
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H07    1 C07
CONECT      H24    1 C24
CONECT      H08    1 C08
CONECT      H02    1 N02
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      HA     1 O02
END   
HET    S5B             56
HETNAM     S5B 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazo
HETNAM   2 S5B l-4-yl)quinoline-3-carboxylic acid
FORMUL      S5B    C25 H25 N3 O3

RESIDUE   S5H     68
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CH1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      CH1    3 O3   OH1  CH2
CONECT      OH1    1 CH1
CONECT      CH2    4 CH1  CH3 HH21 HH22
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    3 CH3  OH4  OH5
CONECT      OH4    1 CH4
CONECT      OH5    2 CH4 HOH5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HOH5    1 OH5
END   
HET    S5H             68
HETNAM     S5H 5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE
FORMUL      S5H    C25 H38 O5

RESIDUE   S5P     35
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S22  N1
CONECT      S22    2 C6   H12
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O3P    2 P   HO3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H12    1 S22
CONECT      H5     1 C5
END   
HET    S5P             35
HETSYN     S5P 6-mercaptouridine-5'-monophosphate
HETNAM     S5P 6-sulfanyluridine-5'-phosphate
FORMUL      S5P    C9 H13 N2 O9 P1 S1

RESIDUE   S5S      9
CONECT      S1     2 S2   HS1
CONECT      S2     4 S1   S3   S5   HS2
CONECT      S3     2 S2   S4
CONECT      S4     2 S3   HS4
CONECT      S5     2 S2   HS5
CONECT      HS1    1 S1
CONECT      HS5    1 S5
CONECT      HS2    1 S2
CONECT      HS4    1 S4
END   
HET    S5S              9
HETNAM     S5S 2-sulfanyl-2lambda~4~-tetrasulfane
FORMUL      S5S    H4 S5

RESIDUE   S60     25
CONECT      C2     3 N11  N3   N1
CONECT      N11    3 C2  HN11 HN1A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C10  C5
CONECT      C10    3 C4   C9   H10
CONECT      C9     3 C10  N14  C8
CONECT      N14    2 C9   C13
CONECT      C13    3 N14  C15  N12
CONECT      C15    4 C13  H15 H15A H15B
CONECT      N12    3 C13  C8  HN12
CONECT      C8     3 C9   N12  C7
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C4   C7   C6
CONECT      C6     3 C5   O16  N1
CONECT      O16    1 C6
CONECT      N1     3 C2   C6   HN1
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN12    1 N12
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    S60             25
HETSYN     S60 2-methyl-lin-Benzoguanine
HETNAM     S60 6-amino-2-methyl-1,7-dihydro-8H-imidazo[4,5-g]quinazoli
HETNAM   2 S60 n-8-one
FORMUL      S60    C10 H9 N5 O1

RESIDUE   S61     46
CONECT      C26    4 C25 H261 H262 H263
CONECT      C25    3 C26  C24  C20
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C25  C21  C16
CONECT      C16    4 C20  C17  N15  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  O27  O19
CONECT      O27    1 C18
CONECT      O19    2 C18  H19
CONECT      N15    3 C16  C14  H15
CONECT      C14    3 N15  O28  C10
CONECT      O28    1 C14
CONECT      C10    3 C14  N9   C11
CONECT      N9     3 C10  N7   H9
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  N7
CONECT      O13    1 C12
CONECT      N7     3 N9   C12  C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   F8
CONECT      F8     1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H15    1 N15
CONECT      H19    1 O19
CONECT      H9     1 N9
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    S61             46
HETNAM     S61 (S)-3-{[1-(2-Fluoro-phenyl)-5-hydroxy-1H-pyrazole-3-car
HETNAM   2 S61 bonyl]-amino}-3-o-tolyl-propionic acid
FORMUL      S61    C20 H18 F1 N3 O4

RESIDUE   S62     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   S13
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S28
CONECT      S13    2 C3   C14
CONECT      C14    3 S13  N15  S20
CONECT      N15    2 C2   C14
CONECT      S20    4 C14  O22  O24  O26
CONECT      O22    1 S20
CONECT      O24    1 S20
CONECT      O26    2 S20 HO26
CONECT      S28    4 C6   O30  O32  O34
CONECT      O30    1 S28
CONECT      O32    2 S28 HO32
CONECT      O34    1 S28
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO26    1 O26
CONECT     HO32    1 O32
END   
HET    S62             22
HETNAM     S62 1,3-benzothiazole-2,5-disulfonic acid
FORMUL      S62    C7 H5 N1 O6 S3

RESIDUE   S69     41
CONECT      C1     3 C2   C9   C15
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   N6   HN5
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   C16  C22
CONECT      C9     3 C1   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  H14 H14A H14B
CONECT      C15    3 C1   C12  H15
CONECT      C16    3 C8   C17  C18
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  O20  C21
CONECT      O20    2 C19 HO20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C8   C21  O23
CONECT      O23    2 C22 HO23
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO23    1 O23
END   
HET    S69             41
HETNAM     S69 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3
HETNAM   2 S69 -methoxyphenyl)acetohydrazide
FORMUL      S69    C17 H18 N2 O4

RESIDUE   S6G     37
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   S6   N1
CONECT      S6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    S6G             37
HETNAM     S6G 6-THIO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
FORMUL      S6G    C10 H14 N5 O6 P1 S1

RESIDUE   S6I     36
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11  C14  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C10  C13  H14 H14A
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    S6I             36
HETNAM     S6I 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide
FORMUL      S6I    C12 H17 N3 O3 S1

RESIDUE   S6P     31
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    S6P             31
HETSYN     S6P 1-O-PHOSPHONO-D-GLUCITOL, D-GLUCITOL-6-PHOSPHATE
HETNAM     S6P D-SORBITOL-6-PHOSPHATE
FORMUL      S6P    C6 H15 O9 P1

RESIDUE   S70     25
CONECT      C1     4 C2   O7   H11  H12
CONECT      C2     4 C1   C3   O5   HC2
CONECT      C3     3 C2   C4   O6
CONECT      C4     4 C3   P8   H41  H42
CONECT      O5     2 C2   HO5
CONECT      O6     1 C3
CONECT      O7     2 C1   P12
CONECT      P8     4 C4   O9   O10  O11
CONECT      O9     2 P8   HO3
CONECT      O10    1 P8
CONECT      O11    2 P8   HO1
CONECT      P12    4 O7   O13  O14  O15
CONECT      O13    1 P12
CONECT      O14    2 P12  HO2
CONECT      O15    2 P12  HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HC2    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO5    1 O5
xxCONECT      HO1    1 O11
xxCONECT      HO2    1 O14
xxCONECT      HO3    1 O9
xxCONECT      HO4    1 O15
END   
HET    S70             25
HETNAM     S70 3-HYDROXY-2-OXO-4-PHOPHONOXY- BUTYL)-PHOSPHONIC ACID
FORMUL      S70    C4 H10 O9 P2

RESIDUE   S79     43
CONECT      N1     3 C8  HN11 HN12
CONECT      C8     3 N1   N2   N6
CONECT      N2     2 C8   C4
CONECT      C4     3 N2   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N3   C1
CONECT      N3     3 C6   C9   HN3
CONECT      C9     3 N3   N4   N5
CONECT      N4     3 C9   C17  HN4
CONECT      C17    4 N4   C18 H171 H172
CONECT      C18    3 C17  C20  C19
CONECT      C20    3 C18  C26  C21
CONECT      C26    3 C20  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C21  H23
CONECT      C21    3 C20  C23  C22
CONECT      C22    3 C21  C27  H22
CONECT      C27    3 C22  C19  H27
CONECT      C19    3 C18  C27  H19
CONECT      N5     2 C9   C1
CONECT      C1     3 C6   N5   C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   C7
CONECT      C7     3 C3   O1   N6
CONECT      O1     1 C7
CONECT      N6     3 C8   C7   HN6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      HN6    1 N6
END   
HET    S79             43
HETNAM     S79 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imid
HETNAM   2 S79 azo[4,5-g]quinazolin-8-one
FORMUL      S79    C20 H16 N6 O1

RESIDUE   S7B     28
CONECT      C1     3 C16  C5   C2
CONECT      C16    3 C1   C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C12  H14
CONECT      C12    3 C14  C13  C5
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C5     3 C1   C12  O6
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   O11  C8
CONECT      O11    1 C7
CONECT      C8     4 C7   C10  C9   H8
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C2     3 C1   O4   O3
CONECT      O4     2 C2   HO4
CONECT      O3     1 C2
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO4    1 O4
END   
HET    S7B             28
HETNAM     S7B 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid
FORMUL      S7B    C12 H12 O4

RESIDUE   S7M     53
CONECT      C1     4 S2   C28  H1   H2
CONECT      S2     3 C1   C3   C10
CONECT      C3     4 S2   C4   H3   H4
CONECT      C4     4 C3   C5   H5   H6
CONECT      C5     4 C4   C6   N9   H7
CONECT      C6     3 C5   O7   O8
CONECT      O7     2 C6   H8
CONECT      O8     1 C6
CONECT      N9     3 C5   H9   H10
CONECT      C10    4 S2   C11  H12  H13
CONECT      C11    4 C10  C12  O15  H14
CONECT      C12    4 C11  C13  O27  H15
CONECT      C13    4 C12  C14  O26  H16
CONECT      C14    4 C13  O15  N16  H17
CONECT      O15    2 C11  C14
CONECT      N16    3 C14  C17  C20
CONECT      C17    3 N16  N18  H18
CONECT      N18    2 C17  C19
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 N16  C19  N21
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  N23  H19
CONECT      N23    2 C22  C24
CONECT      C24    3 C19  N23  N25
CONECT      N25    3 C24  H20  H21
CONECT      O26    2 C13  H22
CONECT      O27    2 C12  H23
CONECT      C28    4 C1   H24  H25  H26
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C5
CONECT      H8     1 O7
CONECT      H9     1 N9
CONECT      H10    1 N9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C13
CONECT      H17    1 C14
CONECT      H18    1 C17
CONECT      H19    1 C22
CONECT      H20    1 N25
CONECT      H21    1 N25
CONECT      H22    1 O26
CONECT      H23    1 O27
CONECT      H24    1 C28
CONECT      H25    1 C28
CONECT      H26    1 C28
END   
HET    S7M             53
HETSYN     S7M S-ADENOSYL ETHIONINE
HETNAM     S7M [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amin
HETNAM   2 S7M o-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]meth
HETNAM   3 S7M yl}ethylsulfonium
FORMUL      S7M    C16 H25 N6 O5 S1 1+

RESIDUE   S80     66
CONECT      C10    3 O4   N3   C5
CONECT      O4     1 C10
CONECT      N3     3 C10  C9   C18
CONECT      C9     4 N3   C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C10  C6   N2   H5
CONECT      N2     3 C5   C4   HN2
CONECT      C4     3 N2   C3   O3
CONECT      C3     4 C4   C2   C14  H3
CONECT      C2     4 C3   C1   C11  H2
CONECT      C1     3 C2   O1   N1
CONECT      O1     1 C1
CONECT      N1     3 C1   O2   HN1
CONECT      O2     2 N1   HO2
CONECT      C11    4 C2   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  O5  H131 H132
CONECT      O5     2 C13  HO5
CONECT      C14    4 C3   C15 H141 H142
CONECT      C15    4 C14  C17  C16  H15
CONECT      C17    4 C15 H171 H172 H173
CONECT      C16    4 C15 H161 H162 H163
CONECT      O3     1 C4
CONECT      C18    4 N3   C19 H181 H182
CONECT      C19    4 C18  O6  H191 H192
CONECT      O6     2 C19  C20
CONECT      C20    4 O6  H201 H202 H203
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HO2    1 O2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO5    1 O5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    S80             66
HETSYN     S80 A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 I
HETSYN   2 S80 NHIBITOR
HETNAM     S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-MET
HETNAM   2 S80 HOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
FORMUL      S80    C20 H37 N3 O6

RESIDUE   S82     52
CONECT      N1     3 C2   C14  C18
CONECT      C2     3 N1   N3   O13
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C6   H4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C4   C5   H6   H6A
CONECT      C7     3 C5   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      O13    1 C2
CONECT      C14    4 N1   C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  C19  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N1   C17  H18 H18A
CONECT      C19    3 C16  N20  O23
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  C24
CONECT      N22    2 C21  O23
CONECT      O23    2 C19  N22
CONECT      C24    4 C21  C25  C26  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 C24  H26 H26A H26B
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    S82             52
HETNAM     S82 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2
HETNAM   2 S82 -phenylcyclopropyl]piperidine-1-carboxamide
FORMUL      S82    C20 H26 N4 O2

RESIDUE   S89     60
CONECT      CAZ    3 OAB  CAE  NAY
CONECT      OAB    1 CAZ
CONECT      CAE    3 CAZ  CAF  HAE
CONECT      CAF    3 CAE  CBB  HAF
CONECT      CBB    3 CAF  CAP  CAQ
CONECT      CAP    3 CBB  CAJ  HAP
CONECT      CAJ    3 CAP  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CAQ  HAK
CONECT      CAQ    3 CBB  CAK  HAQ
CONECT      NAY    3 CAZ  CBF HNAY
CONECT      CBF    4 NAY  CBA  CAW  HBF
CONECT      CBA    3 CBF  OAC  N
CONECT      OAC    1 CBA
CONECT      CAW    4 CBF  CBD  HAW HAWA
CONECT      CBD    3 CAW  CAU  CAT
CONECT      CAU    3 CBD  CAO  HAU
CONECT      CAT    3 CBD  CAN  HAT
CONECT      CAO    3 CAU  CAI  HAO
CONECT      CAN    3 CAT  CAI  HAN
CONECT      CAI    3 CAO  CAN  HAI
CONECT      N      3 CBA  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O    H    H1
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAQ    1 CAQ
CONECT     HNAY    1 NAY
CONECT      HBF    1 CBF
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAI    1 CAI
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H      1 C
CONECT      H1     1 C
CONECT      HO     1 O
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    S89             60
HETNAM     S89 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-p
HETNAM   2 S89 henylprop-2-enoyl]-L-phenylalaninamide
FORMUL      S89    C27 H28 N2 O3

RESIDUE   S8Y     59
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C3   C9   H5
CONECT      C6     3 C7   C10  H6
CONECT      C7     3 C6   C11  H7
CONECT      C8     3 C10  C12  C13
CONECT      C9     3 C4   C5   C22
CONECT      C10    3 C6   C8   C21
CONECT      C11    3 C7   C12  O31
CONECT      C12    3 C8   C11  O32
CONECT      C13    3 C8   O27  O28
CONECT      C14    3 C22  N24  O29
CONECT      C15    3 N25  N26  O30
CONECT      C16    4 O31  O32 H161 H162
CONECT      C17    4 C23 H171 H172 H173
CONECT      C18    4 C23 H181 H182 H183
CONECT      C19    4 C23 H191 H192 H193
CONECT      C20    4 N26 H201 H202 H203
CONECT      C21    4 C10  N26 H211 H212
CONECT      C22    4 C9   C14  N25  H22
CONECT      C23    4 C17  C18  C19  N24
CONECT      N24    3 C14  C23  H24
CONECT      N25    3 C15  C22  H25
CONECT      N26    3 C15  C20  C21
CONECT      O27    2 C13  H27
CONECT      O28    1 C13
CONECT      O29    1 C14
CONECT      O30    1 C15
CONECT      O31    2 C11  C16
CONECT      O32    2 C12  C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H27    1 O27
CONECT      H24    1 N24
CONECT      H25    1 N25
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    S8Y             59
HETNAM     S8Y 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-
HETNAM   2 S8Y ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4
HETNAM   3 S8Y -carboxylic acid
FORMUL      S8Y    C23 H27 N3 O6

RESIDUE   S8Z     53
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4  H31C H32C
CONECT      C4     2 C3   C5
CONECT      C5     2 C4   C6
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C12
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C10  C13  N20  C24
CONECT      C13    3 C12  N14  N18
CONECT      N14    2 C13  C15
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  C17  F22  F23
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C13  C17  C19
CONECT      C19    3 N18  N20  N21
CONECT      N20    2 C12  C19
CONECT      N21    3 C19 H211 H212
CONECT      F22    1 C16
CONECT      F23    1 C16
CONECT      C24    3 C12  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  O30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C27  C31
CONECT      C31    4 O30  F32  F33  H31
CONECT      F32    1 C31
CONECT      F33    1 C31
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H31    1 C31
END   
HET    S8Z             53
HETNAM     S8Z (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3
HETNAM   2 S8Z -METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZ
HETNAM   3 S8Z O[1,5-A]PYRIMIDIN-6-AMINE
FORMUL      S8Z    C23 H20 F4 N4 O2

RESIDUE   S91     47
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O1   O2
CONECT      O1     2 C8   HO1
CONECT      O2     1 C8
CONECT      N1     2 C9   C12
CONECT      C9     3 N1   C10  N3
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  N2   H11
CONECT      N2     2 C11  C12
CONECT      C12    3 N1   N2   N4
CONECT      C13    3 C10  O3   N5
CONECT      O3     1 C13
CONECT      N3     3 C9   C17  HN3
CONECT      N4     3 C4   C12  HN4
CONECT      N5     3 C13 HN51 HN52
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 N3   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO1    1 O1
CONECT      H11    1 C11
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    S91             47
HETSYN     S91 (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMIN
HETSYN   2 S91 O}PHENYL)ACETIC ACID
HETNAM     S91 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMID
HETNAM   2 S91 IN-2-YL}AMINO)PHENYL]ACETIC ACID
FORMUL      S91    C20 H19 N5 O3

RESIDUE   S98     34
CONECT      N2     3 C3   C1   HN2
CONECT      C3     3 N2   C12  C4
CONECT      C12    3 C3   N13  C11
CONECT      N13    2 C12  C1
CONECT      C1     3 N2   N13  N14
CONECT      N14    3 C1   C15 HN14
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    3 C15 C121  S1
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C5   N9
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   O21  N7
CONECT      O21    1 C6
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N22  N9
CONECT      N22    3 C8  HN22 HN2A
CONECT      N9     2 C10  C8
CONECT      C4     3 C3   C5   H4
CONECT     C121    3 C16  C13 H111
CONECT      C13    3C121  C14  H13
CONECT      C14    3 C13  S1  H151
CONECT      S1     2 C16  C14
CONECT      HN2    1 N2
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H11    1 C11
CONECT      HN7    1 N7
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H4     1 C4
CONECT     H111    1C121
CONECT      H13    1 C13
CONECT     H151    1 C14
END   
HET    S98             34
HETSYN     S98 1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
HETNAM     S98 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-i
HETNAM   2 S98 midazo[4,5-g]quinazolin-8-one
FORMUL      S98    C14 H12 N6 O1 S1

RESIDUE   S99     50
CONECT      CAI    3 CAE  CAV  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAF  CAV  HAJ
CONECT      CAV    3 CAI  CAJ  CAQ
CONECT      CAQ    4 CAV  CAO HAQ1 HAQ2
CONECT      CAO    4 CAQ  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAP HAN1 HAN2
CONECT      CAP    4 CAN  CAR HAP1 HAP2
CONECT      CAR    4 CAP  CAZ HAR1 HAR2
CONECT      CAZ    4 CAR  OAA  OXT  CAY
CONECT      OAA    2 CAZ  HAA
CONECT      OXT    2 CAZ  HXT
CONECT      CAY    3 CAZ  NAT  OAU
CONECT      NAT    2 CAY  CAX
CONECT      OAU    2 CAY  CAL
CONECT      CAL    3 OAU  CAX  HAL
CONECT      CAX    3 NAT  CAL  CAW
CONECT      CAW    3 CAX  CAK  NAS
CONECT      CAK    3 CAW  CAG  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  NAS  HAH
CONECT      NAS    2 CAW  CAH
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAA    1 OAA
CONECT      HXT    1 OXT
END   
HET    S99             50
HETNAM     S99 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-
HETNAM   2 S99 diol
FORMUL      S99    C21 H24 N2 O3

RESIDUE   S9L     29
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C12
CONECT      C12    4 O5'  C22 H121 H122
CONECT      C22    4 C12  OH3 H221 H222
CONECT      OH3    2 C22  C23
CONECT      C13    4 C23  OH4 H131 H132
CONECT      C23    4 OH3  C13 H231 H232
CONECT      OH4    2 C13  C24
CONECT      C14    4 C24  O3' H141 H142
CONECT      C24    4 OH4  C14 H241 H242
CONECT      O3'    2 C14 HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     HO3'    1 O3'
END   
HET    S9L             29
HETNAM     S9L 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
FORMUL      S9L    C6 H15 O7 P1

RESIDUE   SA0     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAO
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAA    2 CAJ HOAA
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAI    3 CAG  CAO  HAI
CONECT      CAJ    4 OAA  CAN  HAJ HAJA
CONECT      CAN    3 CAH  CAJ  CAO
CONECT      CAO    3 O1   CAI  CAN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAA    1 OAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    SA0             38
HETSYN     SA0 Salicin
HETNAM     SA0 2-(hydroxymethyl)phenyl beta-D-glucopyranoside
FORMUL      SA0    C13 H18 O7

RESIDUE   SA1     41
CONECT      C1     4 O2   C20 H11A H12A
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   C5   C9
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   C6   C20  H5
CONECT      C6     3 C5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   HN8
CONECT      C9     4 C3   N8   C10  C18
CONECT      C10    4 C9   C11  O17  H10
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      O17    2 C10 HO17
CONECT      C18    3 C9   O19  H18
CONECT      O19    1 C18
CONECT      C20    4 C1   C5  H201 H202
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    SA1             41
HETNAM     SA1 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHY
HETNAM   2 SA1 L)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CA
HETNAM   3 SA1 RBALDEHYDE
FORMUL      SA1    C15 H21 N1 O4

RESIDUE   SA2     43
CONECT      O23    2 C20 HO23
CONECT      C20    3 O23  O22  C19
CONECT      O22    1 C20
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    3 C17  O24  O15
CONECT      O24    1 C16
CONECT      O15    2 C16  C14
CONECT      C14    4 O15  C2  H141 H142
CONECT      C2     4 C14  S1   C21  C3
CONECT      S1     3 C2   O13  O12
CONECT      O13    2 S1  HO13
CONECT      O12    1 S1
CONECT      C21    4 C2  H211 H212 H213
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O10  O11
CONECT      O10    2 C9  HO10
CONECT      O11    1 C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H52
CONECT      C6     3 C5   C7   H62
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT     HO23    1 O23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HO13    1 O13
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 C3
CONECT     HO10    1 O10
CONECT      HN4    1 N4
CONECT      H52    1 C5
CONECT      H62    1 C6
CONECT      H7     1 C7
END   
HET    SA2             43
HETSYN     SA2 4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2
HETSYN   2 SA2 -TRANS-DECENEDIOIC ACID
HETNAM     SA2 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-
HETNAM   2 SA2 1-YL]-3-SULFINO-D-VALINE
FORMUL      SA2    C13 H19 N1 O9 S1

RESIDUE   SA3     59
CONECT      O1     2 C6   HO1
CONECT      C6     3 O1   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   C11
CONECT      C2     3 C3   N9   C1
CONECT      N9     3 C2   C10  C31
CONECT      C1     3 C6   C2   H1
CONECT      C11    3 C3   C15  C10
CONECT      C15    3 C11  C18  C14
CONECT      C18    3 C15  O37  N17
CONECT      O37    1 C18
CONECT      N17    3 C18  C16  H17
CONECT      C14    3 C15  C16  C13
CONECT      C16    3 N17  C14  O38
CONECT      O38    1 C16
CONECT      C13    3 C14  C21  C12
CONECT      C21    3 C13  C20  C25
CONECT      C20    3 C21  N19  C22
CONECT      N19    3 C20  C12  H19
CONECT      C12    3 C13  N19  C10
CONECT      C10    3 N9   C11  C12
CONECT      C25    3 C21  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  O2
CONECT      C22    3 C20  C23  H22
CONECT      O2     2 C23  HO2
CONECT      C31    4 N9   C32  O5   H31
CONECT      C32    4 C31  O32  C33  H32
CONECT      O32    2 C32  H6
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  H3
CONECT      C34    4 C33  O34  C35  H34
CONECT      O34    2 C34  H2
CONECT      C35    4 C34  C36  O5   H35
CONECT      C36    4 C35  O36 H361 H362
CONECT      O36    2 C36  H36
CONECT      O5     2 C31  C35
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H17    1 N17
CONECT      H19    1 N19
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      HO2    1 O2
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H6     1 O32
CONECT      H33    1 C33
CONECT      H3     1 O33
CONECT      H34    1 C34
CONECT      H2     1 O34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H36    1 O36
END   
HET    SA3             59
HETNAM     SA3 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TET
HETNAM   2 SA3 RAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE
FORMUL      SA3    C26 H21 N3 O9

RESIDUE   SA6     43
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   O6   C10
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      O6     2 C4   HO6
CONECT      C7     3 C3   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 C4   N9   C11  C13
CONECT      C11    3 C10  O12  H11
CONECT      O12    1 C11
CONECT      C13    4 C10  O14  C15  H13
CONECT      O14    2 C13 HO14
CONECT      C15    4 C13  C16  C20  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      HO6    1 O6
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    SA6             43
HETNAM     SA6 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methy
HETNAM   2 SA6 l]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbal
HETNAM   3 SA6 dehyde
FORMUL      SA6    C15 H23 N1 O4

RESIDUE   SA8     50
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   ND   HG1  HG2
CONECT      ND     3 CG   CE   C5'
CONECT      CE     4 ND   HE1  HE2  HE3
CONECT      C5'    4 ND   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    SA8             50
HETSYN     SA8 5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-
HETSYN   2 SA8 DEOXYADENOSINE
HETNAM     SA8 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE
FORMUL      SA8    C15 H23 N7 O5

RESIDUE   SA9     17
CONECT      OAA    2 CAG HOAA
CONECT      OAB    2 CAH HOAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAF    3 CAD  CAI  HAF
CONECT      CAG    4 OAA  CAI  HAG HAGA
CONECT      CAH    3 OAB  CAE  CAI
CONECT      CAI    3 CAF  CAG  CAH
CONECT     HOAA    1 OAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    SA9             17
HETNAM     SA9 2-(hydroxymethyl)phenol
FORMUL      SA9    C7 H8 O2

RESIDUE   SAA     22
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   O8   C9   C10
CONECT      O8     2 C7   HO8
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    3 C7   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
END   
HET    SAA             22
HETSYN     SAA (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;(S)-ALPHA-METHYLMA
HETSYN   2 SAA NDELIC ACID
HETNAM     SAA (S)-ATROLACTIC ACID
FORMUL      SAA    C9 H10 O3

RESIDUE   SAB     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N
CONECT      O7     1 C7
CONECT      N      3 C7   C1'  HN
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N4' H4'1 H4'2
CONECT      N4'    3 C4' HN41 HN42
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    SAB             35
HETNAM     SAB 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE
FORMUL      SAB    C11 H17 N3 O3 S1

RESIDUE   SAC     19
CONECT      C1A    3 C2A  OAC  N
CONECT      C2A    4 C1A H2A1 H2A2 H2A3
CONECT      OAC    1 C1A
CONECT      N      3 C1A  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
END   
HET    SAC             19
HETNAM     SAC N-ACETYL-SERINE
FORMUL      SAC    C5 H9 N1 O4

RESIDUE   SAD     70
CONECT      PA     4 O1A  O2A  O5B  C3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3     4 PA   PN   H31  H32
CONECT      PN     4 C3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N SE1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N SE1N  HN5
CONECT     SE1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      HN5    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    SAD             70
HETNAM     SAD BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCL
HETNAM   2 SAD EOTIDE
FORMUL      SAD    C20 H27 N7 O13 P2 Se1

RESIDUE   SAE     68
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N SE1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N SE1N  HN5
CONECT     SE1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      HN5    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    SAE             68
HETNAM     SAE SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
FORMUL      SAE    C19 H25 N7 O14 P2 Se1

RESIDUE   SAF     27
CONECT      C1     3 C6   C40  H1
CONECT      C3     3 C4   C40  H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C4   H4
CONECT      N2     3 C7   C8   C9
CONECT      C7     4 N2  H7C1 H7C2 H7C3
CONECT      C8     4 N2  H8C1 H8C2 H8C3
CONECT      C9     4 N2   C10  C40  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C40    3 C1   C3   C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SAF             27
HETNAM     SAF 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
FORMUL      SAF    C10 H15 N1 O1

RESIDUE   SAG     39
CONECT      F3     1 C3
CONECT      C3     3 F3   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   C7
CONECT      C7     4 C1   O8  H7C1 H7C2
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C14    3 C9   C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  C15
CONECT      C15    3 C12  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    4 N16  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19 H211 H212
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    SAG             39
HETSYN     SAG SAFINAMIDE
HETNAM     SAG (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]
FORMUL      SAG    C17 H17 F1 N2 O2

RESIDUE   SAH     46
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   C5'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAH             46
HETNAM     SAH S-ADENOSYL-L-HOMOCYSTEINE
FORMUL      SAH    C14 H20 N6 O5 S1

RESIDUE   SAI     46
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SE   HG1  HG2
CONECT      SE     2 CG   C5'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C5'    4 SE   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HXT    1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAI             46
HETNAM     SAI S-ADENOSYL-L-HOMOSELENOCYSTEINE
FORMUL      SAI    C14 H20 N6 O5 Se1

RESIDUE   SAK     35
CONECT      CAG    3 CAE  CAR  HAG
CONECT      CAE    3 CAG  CAO  HAE
CONECT      CAO    3 CAE  OAC  CAF
CONECT      OAC    2 CAO HOAC
CONECT      CAF    3 CAO  CAH  HAF
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAR    3 CAG  CAH  CAU
CONECT      CAU    4 CAR  OAM  CAK  HAU
CONECT      OAM    2 CAU  CAS
CONECT      CAK    4 CAU  CAN  HAK HAKA
CONECT      CAN    3 CAK  OAB  CAT
CONECT      OAB    1 CAN
CONECT      CAT    3 CAN  CAS  CAQ
CONECT      CAS    3 OAM  CAT  CAJ
CONECT      CAJ    3 CAS  CAP  HAJ
CONECT      CAP    3 CAJ  OAL  CAI
CONECT      OAL    2 CAP  CAA
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      CAI    3 CAP  CAQ  HAI
CONECT      CAQ    3 CAT  CAI  OAD
CONECT      OAD    2 CAQ HOAD
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAC    1 OAC
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAU    1 CAU
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT     HOAD    1 OAD
END   
HET    SAK             35
HETSYN     SAK sakuranetin
HETNAM     SAK (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydr
HETNAM   2 SAK o-4H-chromen-4-one
FORMUL      SAK    C16 H14 O5

RESIDUE   SAL     16
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1' HO2'
CONECT      C1     3 C1'  C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O2     2 C2   HO2
CONECT     HO2'    1 O2'
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO2    1 O2
END   
HET    SAL             16
HETSYN     SAL SALICYLIC ACID
HETNAM     SAL 2-HYDROXYBENZOIC ACID
FORMUL      SAL    C7 H6 O3

RESIDUE   SAM     49
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     3 CG   CE   C5'
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAM             49
HETNAM     SAM S-ADENOSYLMETHIONINE
FORMUL      SAM    C15 H22 N6 O5 S1

RESIDUE   SAN     19
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1  HN11 HN12
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   N2   O1   O2
CONECT      N2     3 S   HN21 HN22
CONECT      O1     1 S
CONECT      O2     1 S
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    SAN             19
HETNAM     SAN SULFANILAMIDE
FORMUL      SAN    C6 H8 N2 O2 S1

RESIDUE   SAP     47
CONECT      PG     4 S1G  O2G  O3G  O3B
CONECT      S1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SAP             47
HETNAM     SAP ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
FORMUL      SAP    C10 H16 N5 O12 P3 S1

RESIDUE   SAQ     32
CONECT      N1     3 C6   C2   HN1
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O16
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N12  C9
CONECT      C10    3 C4   C9   H10
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  N14  N15
CONECT      C2     3 N1   N3   H2
CONECT      C9     3 C8   C10  N14
CONECT      N14    2 C13  C9
CONECT      N15    3 C13  C25 HN15
CONECT      O16    1 C6
CONECT      C25    4 N15  C11  H25 H25A
CONECT      C11    3 C25  S1   C14
CONECT      S1     2 C11  C12
CONECT      C12    3 S1  C131  H9
CONECT     C131    3 C12  C14 H101
CONECT      C14    3 C11 C131  H11
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H2     1 C2
CONECT     HN15    1 N15
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H9     1 C12
CONECT     H101    1C131
CONECT      H11    1 C14
END   
HET    SAQ             32
HETSYN     SAQ 2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g
HETSYN   2 SAQ ]quinazolin-8-one
HETNAM     SAQ 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4
HETNAM   2 SAQ ,5-g]quinazolin-8-one
FORMUL      SAQ    C14 H11 N5 O1 S1

RESIDUE   SAR     13
CONECT      N      3 CA   CN   H
CONECT      CA     4 N    C    HA2  HA3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HXT    1 OXT
END   
HET    SAR             13
HETNAM     SAR SARCOSINE
FORMUL      SAR    C3 H7 N1 O2

RESIDUE   SAS     42
CONECT      C1     3 C2   N1   N2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N1   H5
CONECT      N1     2 C1   C5
CONECT      N2     3 C1   S1   HN2
CONECT      S1     4 N2   O1   O2   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C6     3 S1   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      N3     2 C9   N4
CONECT      N4     2 N3   C12
CONECT      C12    3 N4   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  O3
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C14  O4   O5
CONECT      O3     2 C15  HO3
CONECT      O4     1 C18
CONECT      O5     2 C18  HO5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT      HO5    1 O5
END   
HET    SAS             42
HETSYN     SAS SULFASALAZINE
HETNAM     SAS 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)
HETNAM   2 SAS BENZOIC ACID
FORMUL      SAS    C18 H14 N4 O5 S1

RESIDUE   SAT     12
CONECT      O5     1 S1
CONECT      S1     4 O5   O3   O4   C2
CONECT      O3     1 S1
CONECT      O4     2 S1   HO4
CONECT      C2     4 S1   C1   H21  H22
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      HO4    1 O4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO2    1 O2
END   
HET    SAT             12
HETNAM     SAT sulfoacetic acid
FORMUL      SAT    C2 H4 O5 S1

RESIDUE   SAU     39
CONECT      N      3 C10  C12  C25
CONECT      C1     4 O1   O2   H1   H1A
CONECT      O1     2 C1   C3
CONECT      C2     3 O2   C3   C4
CONECT      O2     2 C1   C2
CONECT      C3     3 O1   C2   C7
CONECT      O3     2 C20  C23
CONECT      C4     3 C2   C5   H4
CONECT      O4     2 C21  C23
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C3   C6   H7
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C8   C15  H9
CONECT      C10    3 N    C6   C15
CONECT      C12    3 N    C13  H12
CONECT      C13    3 C12  C14  C21
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C9   C10  C14
CONECT      C18    3 C14  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 O3   C19  C21
CONECT      C21    3 O4   C13  C20
CONECT      C23    4 O3   O4   H23 H23A
CONECT      C25    4 N    H25 H25A H25B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    SAU             39
HETSYN     SAU Sanguinarine
HETNAM     SAU 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phe
HETNAM   2 SAU nanthridin-13-ium
FORMUL      SAU    C20 H14 N1 O4 1+

RESIDUE   SAV     52
CONECT      N1     3 C4   C5   HN1
CONECT      N3     3 C8   C9   HN3
CONECT      C4     3 N1   C17  C3
CONECT      C5     3 N1   N2   N6
CONECT      C6     3 C7   N2   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N3   C7   N6
CONECT      C10    3 C9   C11  H10
CONECT      C13    3 C12  C14  N4
CONECT      C15    3 C12  N5   C16
CONECT      C17    3 C4   C18  H17
CONECT      C20    3 C2   C18  O3
CONECT      C21    4 O3   H21 H21A H21B
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 C20  O1   C3
CONECT      C3     3 C4   C2   H3
CONECT      N2     2 C5   C6
CONECT      C9     3 N3   C10  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C15  C11
CONECT      C14    4 C13  H14 H14A H14B
CONECT      N4     2 C13  N5
CONECT      N5     3 C15  N4   HN5
CONECT      C16    3 C15  C9   H16
CONECT      N6     2 C5   C8
CONECT      C18    3 C17  C20  O2
CONECT      O2     2 C18  C19
CONECT      C19    4 O2   H19 H19A H19B
CONECT      O3     2 C20  C21
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HN5    1 N5
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    SAV             52
HETNAM     SAV N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyp
HETNAM   2 SAV henyl)pyrimidine-2,4-diamine
FORMUL      SAV    C21 H22 N6 O3

RESIDUE   SAW     84
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   O39
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C24
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    4 N21  H23 H23A H23B
CONECT      C24    3 C9   N25  O38
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  S36 HN34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT      O39    2 C5  HO39
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT     HO39    1 O39
END   
HET    SAW             84
HETNAM     SAW (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]
HETNAM   2 SAW sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]de
HETNAM   3 SAW cane-1-carboxamide
FORMUL      SAW    C31 H45 N3 O4 S1

RESIDUE   SAX     53
CONECT      C1     3 C2   C6   C19
CONECT      O1     2 C2   HO1
CONECT      C2     3 C1   O1   C3
CONECT      O2     2 C6   C7
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C19
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C19  HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O2   C5
CONECT      C7     4 O2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    3 C1   O3   O4
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    SAX             53
HETNAM     SAX 2-(dodecyloxy)-6-hydroxybenzoic acid
FORMUL      SAX    C19 H30 O4

RESIDUE   SAY     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  CAA  H1'
CONECT      CAA    3 C1'  CAB  CAF
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAG  CAC
CONECT      CAG    3 CAD  OAH  HAG
CONECT      CAC    3 CAB  CAD  OAR
CONECT      OAR    2 CAC  HAR
CONECT      OAH    1 CAG
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      HAB    1 CAB
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAR    1 OAR
END   
HET    SAY             36
HETSYN     SAY 2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHO
HETSYN   2 SAY SPHATE
HETNAM     SAY [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)o
HETNAM   2 SAY xolan-2-yl]methyl dihydrogen phosphate
FORMUL      SAY    C12 H15 O8 P1

RESIDUE   SAZ     41
CONECT      C01    4 C02  C03  N35  H01
CONECT      C02    4 C01  C05 H021 H022
CONECT      C03    4 C01  C07 H031 H032
CONECT      C05    3 C02  C25  H05
CONECT      C07    4 C03  C25 H071 H072
CONECT      C08    3 C09  C13  H08
CONECT      C09    4 C08  C10 H091 H092
CONECT      C10    4 C09  N35 H101 H102
CONECT      C13    3 C08  C16  C17
CONECT      C16    4 C13 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      C25    3 C05  C07  C26
CONECT      C26    4 C25 H261 H262 H263
CONECT      N35    4 C01  C10  C36  H35
CONECT      C36    4 N35 H361 H362 H363
CONECT      H01    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H05    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H08    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H35    1 N35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    SAZ             41
HETSYN     SAZ (4S)-7-AZABISABOLENE; S-AZABISABOLENE
HETNAM     SAZ (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENA
HETNAM   2 SAZ MINIUM
FORMUL      SAZ    C14 H26 N1 1+

RESIDUE    SB      1
END   
HET    SB               1
HETNAM     SB  ANTIMONY (III) ION
FORMUL      SB     Sb1 3+

RESIDUE   SB0     48
CONECT      F8     1 C2
CONECT      C2     3 F8   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H2
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   C3   H3
CONECT      C3     3 C2   C4   H4
CONECT      C7     3 C5   N9   C12
CONECT      N9     2 C7   C10
CONECT      C10    3 N9   N11  H5
CONECT      N11    3 C10  C19  C12
CONECT      C19    4 N11  C20  C24  H6
CONECT      C20    4 C19  C21  H7   H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    4 C21  O25  C23  H11
CONECT      O25    2 C22  H12
CONECT      C23    4 C22  C24  H13  H14
CONECT      C24    4 C19  C23  H15  H16
CONECT      C12    3 C7   N11  C13
CONECT      C13    3 C12  N14  C18
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  O26  N16
CONECT      O26    2 C15  C27
CONECT      C27    4 O26  H17  H18  H19
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H20
CONECT      C18    3 C13  C17  H21
CONECT      H1     1 C1
CONECT      H2     1 C6
CONECT      H3     1 C4
CONECT      H4     1 C3
CONECT      H5     1 C10
CONECT      H6     1 C19
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C22
CONECT      H12    1 O25
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C27
CONECT      H18    1 C27
CONECT      H19    1 C27
CONECT      H20    1 C17
CONECT      H21    1 C18
END   
HET    SB0             48
HETNAM     SB0 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)
HETNAM   2 SB0 -1H-imidazol-1-yl]cyclohexanol
FORMUL      SB0    C20 H21 F1 N4 O2

RESIDUE   SB1     70
CONECT      N1     3 C2   C21  C25
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   C26  C27
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    3 O19  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 N1   C20  C22  H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 N1   C24 H251 H252
CONECT      C26    4 C4  H261 H262 H263
CONECT      C27    4 C4  H271 H272 H273
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    SB1             70
HETNAM     SB1 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBIC
HETNAM   2 SB1 YCLO[19.4.0] PENTACOSANE
FORMUL      SB1    C24 H39 N1 O6

RESIDUE   SB2     43
CONECT      O2     1 S1
CONECT      C1     4 S1   H11  H12  H13
CONECT      S1     3 O2   C1   CA3
CONECT      CA1    3 CA2  CA6  HA1
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 S1   CA2  CA4
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA1  CA5  CC2
CONECT      NB1    2 CB2  CB6
CONECT      CB2    3 NB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  CC5
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 NB1  CB5  HB6
CONECT      NC1    3 CC2  CC5  HN1
CONECT      CC2    3 CA6  NC1  NC3
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  CC5  CD6
CONECT      CC5    3 CB4  NC1  CC4
CONECT      CD1    3 CD2  CD6  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  FD3
CONECT      CD4    3 CD3  CD5  HD4
CONECT      CD5    3 CD4  CD6  HD5
CONECT      CD6    3 CC4  CD1  CD5
CONECT      FD3    1 CD3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HN1    1 NC1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD4    1 CD4
CONECT      HD5    1 CD5
END   
HET    SB2             43
HETNAM     SB2 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-
HETNAM   2 SB2 IMIDAZOL-4-YL]-PYRIDINE
FORMUL      SB2    C21 H16 F1 N3 O1 S1

RESIDUE   SB3     68
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   C11  C13  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 O2   C16  C24  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 C15  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    SB3             68
HETNAM     SB3 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-
HETNAM   2 SB3 2-PIPERIDINE CARBOXYLATE
FORMUL      SB3    C28 H35 N1 O4

RESIDUE   SB4     44
CONECT      CA1    4 CA2  CA6  H11  H12
CONECT      CA2    4 CA1  NA3  H21  H22
CONECT      NA3    3 CA2  CA4  HN3
CONECT      CA4    4 NA3  CA5  H41  H42
CONECT      CA5    4 CA4  CA6  H51  H52
CONECT      CA6    4 CA1  CA5  ND1  H6
CONECT      CB1    3 CB2  CB6  HB1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  FB7
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  CD4
CONECT      FB7    1 CB3
CONECT      CC1    3 CC2  CC6  HC1
CONECT      CC2    3 CC1  NC3  CD5
CONECT      NC3    2 CC2  CC4
CONECT      CC4    3 NC3  NC5  NC7
CONECT      NC5    2 CC4  CC6
CONECT      CC6    3 CC1  NC5  HC6
CONECT      NC7    3 CC4 HN71 HN72
CONECT      ND1    3 CA6  CD2  CD5
CONECT      CD2    3 ND1  ND3  H2
CONECT      ND3    2 CD2  CD4
CONECT      CD4    3 CB6  ND3  CD5
CONECT      CD5    3 CC2  ND1  CD4
CONECT      H11    1 CA1
CONECT      H12    1 CA1
CONECT      H21    1 CA2
CONECT      H22    1 CA2
CONECT      HN3    1 NA3
CONECT      H41    1 CA4
CONECT      H42    1 CA4
CONECT      H51    1 CA5
CONECT      H52    1 CA5
CONECT      H6     1 CA6
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HC1    1 CC1
CONECT      HC6    1 CC6
CONECT     HN71    1 NC7
CONECT     HN72    1 NC7
CONECT      H2     1 CD2
END   
HET    SB4             44
HETSYN     SB4 SB220025
HETNAM     SB4 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIM
HETNAM   2 SB4 IDINYL)-IMIDAZOLE
FORMUL      SB4    C18 H19 F1 N6

RESIDUE   SB5     39
CONECT      FA1    1 CA2
CONECT      CA1    3 CA2  CA6 HCA1
CONECT      CA2    3 FA1  CA1  CA3
CONECT      CA3    3 CA2  CA4 HCA3
CONECT      CA4    3 CA3  CA5 HCA4
CONECT      CA5    3 CA4  CA6  CC3
CONECT      CA6    3 CA1  CA5 HCA6
CONECT      CB1    3 NB2  CB6 HCB1
CONECT      NB2    2 CB1  CB3
CONECT      CB3    3 NB2  NB4  NB7
CONECT      NB4    2 CB3  CB5
CONECT      CB5    3 NB4  CB6  CC2
CONECT      CB6    3 CB1  CB5 HCB6
CONECT      NB7    3 CB3 HN71 HN72
CONECT      NC1    3 CC2  CC5  CD1
CONECT      CC2    3 CB5  NC1  CC3
CONECT      CC3    3 CA5  CC2  NC4
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC1  NC4 HCC5
CONECT      CD1    4 NC1  CE1 HCD1 HCD2
CONECT      CE1    4 CD1  CE2  CE3 HCE1
CONECT      CE2    4 CE1  CE3 HC21 HC22
CONECT      CE3    4 CE1  CE2 HC31 HC32
CONECT     HCA1    1 CA1
CONECT     HCA3    1 CA3
CONECT     HCA4    1 CA4
CONECT     HCA6    1 CA6
CONECT     HCB1    1 CB1
CONECT     HCB6    1 CB6
CONECT     HN71    1 NB7
CONECT     HN72    1 NB7
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD1
CONECT     HCE1    1 CE1
CONECT     HC21    1 CE2
CONECT     HC22    1 CE2
CONECT     HC31    1 CE3
CONECT     HC32    1 CE3
END   
HET    SB5             39
HETNAM     SB5 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIM
HETNAM   2 SB5 IDINYL)IMIDAZOLE
FORMUL      SB5    C17 H16 F1 N5

RESIDUE   SB6     38
CONECT      FA1    1 CA2
CONECT      CA1    3 CA2  CA6 HCA1
CONECT      CA2    3 FA1  CA1  CA3
CONECT      CA3    3 CA2  CA4 HCA3
CONECT      CA4    3 CA3  CA5 HCA4
CONECT      CA5    3 CA4  CA6  CC3
CONECT      CA6    3 CA1  CA5 HCA6
CONECT      CB1    3 NB2  CB6 HCB1
CONECT      NB2    2 CB1  CB3
CONECT      CB3    3 NB2  CB4 HCB3
CONECT      CB4    3 CB3  CB5 HCB4
CONECT      CB5    3 CB4  CB6  CC2
CONECT      CB6    3 CB1  CB5 HCB6
CONECT      NC1    3 CC2  CC5  CD1
CONECT      CC2    3 CB5  NC1  CC3
CONECT      CC3    3 CA5  CC2  NC4
CONECT      NC4    2 CC3  CC5
CONECT      CC5    3 NC1  NC4 HCC5
CONECT      CD1    4 NC1  CE1 HCD1 HCD2
CONECT      CE1    4 CD1  CE2  CE3 HCE1
CONECT      CE2    4 CE1  CE3 HE21 HE22
CONECT      CE3    4 CE1  CE2 HE31 HE32
CONECT     HCA1    1 CA1
CONECT     HCA3    1 CA3
CONECT     HCA4    1 CA4
CONECT     HCA6    1 CA6
CONECT     HCB1    1 CB1
CONECT     HCB3    1 CB3
CONECT     HCB4    1 CB4
CONECT     HCB6    1 CB6
CONECT     HCC5    1 CC5
CONECT     HCD1    1 CD1
CONECT     HCD2    1 CD1
CONECT     HCE1    1 CE1
CONECT     HE21    1 CE2
CONECT     HE22    1 CE2
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
END   
HET    SB6             38
HETSYN     SB6 SB216995; PYRIDINYLIMIDAZOLE
HETNAM     SB6 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-
HETNAM   2 SB6 IMIDAZOLE
FORMUL      SB6    C18 H16 F1 N3

RESIDUE   SB7     28
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C11  H81  H82
CONECT      C11    4 C8   N14 H111 H112
CONECT      N14    3 C11  O22  C24
CONECT      O22    2 N14  H22
CONECT      C24    4 N14  O25 H241 H242
CONECT      O25    2 C24  H25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 O22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 O25
END   
HET    SB7             28
HETSYN     SB7 SB-485345
HETNAM     SB7 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
FORMUL      SB7    C10 H15 N1 O2

RESIDUE   SB8     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O24
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   O8   C9
CONECT      O8     1 C7
CONECT      C9     3 C7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O24    2 C4   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25  N29 H261 H262
CONECT      N29    3 C26  O32  C34
CONECT      O32    2 N29  H32
CONECT      C34    3 N29  O35  H34
CONECT      O35    1 C34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H32    1 O32
CONECT      H34    1 C34
END   
HET    SB8             36
HETSYN     SB8 SB-543668
HETNAM     SB8 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE
FORMUL      SB8    C16 H15 N1 O4

RESIDUE   SB9     28
CONECT      C1     3 N2   C6   C7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   H71  H72  H73
CONECT      C11    4 C3   C12 H111 H112
CONECT      C12    4 C11  C15 H121 H122
CONECT      C15    4 C12  N18 H151 H152
CONECT      N18    3 C15  O21  C23
CONECT      O21    2 N18  H21
CONECT      C23    3 N18  O24  H23
CONECT      O24    1 C23
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H21    1 O21
CONECT      H23    1 C23
END   
HET    SB9             28
HETSYN     SB9 SB-505684
HETNAM     SB9 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE
FORMUL      SB9    C10 H14 N2 O2

RESIDUE   SBA     65
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      C7     4 C1   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O27  N10
CONECT      O27    1 C9
CONECT      N10    3 C9   C11  HNA
CONECT      C11    4 N10  C12  C19  H11
CONECT      C12    3 C11  N13  O28
CONECT      N13    3 C12  C14  HND
CONECT      C14    4 N13  C15  C23  H14
CONECT      C15    4 C14  O29  C16  H15
CONECT      C23    4 C14  C24 H231 H232
CONECT      C24    4 C23  C25  C26  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24 H261 H262 H263
CONECT      C19    4 C11  C20 H191 H192
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20 H221 H222 H223
CONECT      O28    1 C12
CONECT      O29    2 C15  HOT
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HNA    1 N10
CONECT      H11    1 C11
CONECT      HND    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      HOT    1 O29
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SBA             65
HETNAM     SBA CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKE
HETNAM   2 SBA TONE
FORMUL      SBA    C22 H36 N2 O5

RESIDUE   SBB     47
CONECT      C01    3 C02  C06  HC1
CONECT      C02    3 C01  C03  HC2
CONECT      C03    3 C02  C04  S14
CONECT      C04    3 C03  C05  HC4
CONECT      C05    3 C04  C06  HC5
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C07  C10  HN9
CONECT      C10    4 N09  C11 H101 H102
CONECT      C11    4 C10  C12  C25  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      S14    4 C03  N15  O16  O17
CONECT      N15    3 S14 H151 H152
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT      C18    3 C19  C20  H18
CONECT      C19    3 C18  N21  H19
CONECT      C20    3 C18  C22  C23
CONECT      N21    3 C19  C22  H21
CONECT      C22    3 C20  N21  C24
CONECT      C23    3 C20  C25  H23
CONECT      C24    3 C22  C26  H24
CONECT      C25    3 C11  C23  C26
CONECT      C26    3 C24  C25  H26
CONECT      HC1    1 C01
CONECT      HC2    1 C02
CONECT      HC4    1 C04
CONECT      HC5    1 C05
CONECT      HN9    1 N09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
END   
HET    SBB             47
HETNAM     SBB N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
FORMUL      SBB    C19 H21 N3 O3 S1

RESIDUE   SBC     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   S22
CONECT      N7     3 C3   C8   N11
CONECT      C8     3 N7   C9   C12
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   N11  C19
CONECT      N11    2 N7   C10
CONECT      C12    3 C8   C15  C16
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  N17
CONECT      C16    3 C12  N18  H16
CONECT      N17    3 C15  N18  H17
CONECT      N18    2 C16  N17
CONECT      C19    3 C10  N20  O21
CONECT      N20    3 C19 H201 H202
CONECT      O21    1 C19
CONECT      S22    4 C6   O23  O24  N25
CONECT      O23    1 S22
CONECT      O24    1 S22
CONECT      N25    3 S22 H251 H252
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H251    1 N25
CONECT     H252    1 N25
END   
HET    SBC             37
HETSYN     SBC 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZ
HETSYN   2 SBC OLE-3-CARBOXYLIC ACID AMIDE
HETNAM     SBC 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]I
HETNAM   2 SBC NDAZOLE-3-CARBOXAMIDE
FORMUL      SBC    C15 H12 N6 O3 S1

RESIDUE   SBD     48
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   O3   HB2  HB3
CONECT      O3     2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N13    3 C12  C14  HN3
CONECT      C12    4 N13  C11  B    H12
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     3 C11  C10  C2
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      B      4 O3   C12  O1   O2
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN3    1 N13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    SBD             48
HETNAM     SBD D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBD    C17 H22 B1 N2 O6 1-

RESIDUE   SBE     11
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   HE3
CONECT      CZ1    4 OE1  CZ2 HZ12 HZ13
CONECT      CZ2    4 OE2  CZ1 HZ22 HZ23
CONECT      HE3    1 OE3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
END   
HET    SBE             11
HETNAM     SBE 1,3,2-DIOXABOROLAN-2-OL
FORMUL      SBE    C2 H5 B1 O3

RESIDUE   SBF     86
CONECT      C1     4 C2   C5   H1   H1A
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   C8   H3   H3A
CONECT      C4     4 C2   C9   H4   H4A
CONECT      C5     4 C1   C6   C7   H5
CONECT      C6     4 C5   C8   H6   H6A
CONECT      C7     4 C5   C9   H7   H7A
CONECT      C8     4 C3   C6   C10  H8
CONECT      C9     4 C4   C7   C10  C39
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C12  C14  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C11  C15  N21
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C13  C15  C17
CONECT      C17    3 C16  C18  S36
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      N21    3 C14  C22  C23
CONECT      C22    4 N21  H22 H22A H22B
CONECT      C23    4 N21  H23 H23A H23B
CONECT      C24    3 N25  O38  C39
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  N34  H33 H33A
CONECT      N34    3 C33  S36 HN34
CONECT      O35    1 S36
CONECT      S36    4 C17  N34  O35  O37
CONECT      O37    1 S36
CONECT      O38    1 C24
CONECT      C39    4 C9   C24  H39 H39A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN34    1 N34
CONECT      H39    1 C39
CONECT     H39A    1 C39
END   
HET    SBF             86
HETNAM     SBF N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino
HETNAM   2 SBF )octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]ac
HETNAM   3 SBF etamide
FORMUL      SBF    C32 H47 N3 O3 S1

RESIDUE   SBG     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     1 P1
CONECT      P1     4 OG   O2   O1   C1
CONECT      O1     2 P1   H1
CONECT      C1     4 P1  H1C1 H1C2 H1C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    SBG             21
HETNAM     SBG O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SBG    C4 H10 N1 O5 P1

RESIDUE   SBH     29
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT      P1     4 O1   O2   O3   O4
CONECT      O4     2 P1   P2
CONECT      O5     1 P2
CONECT      O6     2 P2   HO6
CONECT      P2     4 O4   O5   O6   O7
CONECT      O7     2 P2   C1
CONECT      C1     4 O7   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   O8
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C3   BR1  H51  H52
CONECT      O8     2 C3   HO8
CONECT      BR1    1 C5
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO6    1 O6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO8    1 O8
END   
HET    SBH             29
HETNAM     SBH (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE
FORMUL      SBH    C5 H13 Br1 O8 P2

RESIDUE   SBI     26
CONECT      C1     3 F1   C2   C11
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O1   C10
CONECT      O1     2 C4   C5
CONECT      C5     4 O1   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   N1   C10
CONECT      C9     3 C7   O3   N2
CONECT      O3     1 C9
CONECT      N2     3 C9   C8   HN2
CONECT      C8     3 N2   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C7   C8   HN1
CONECT      C10    3 C4   C7   C11
CONECT      C11    3 C1   C10  H11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      HN1    1 N1
CONECT      H11    1 C11
END   
HET    SBI             26
HETNAM     SBI SORBINIL
FORMUL      SBI    C11 H9 F1 N2 O3

RESIDUE   SBL     48
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   O3   HB2  HB3
CONECT      O3     2 CB   B
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N13    3 C12  C14  HN3
CONECT      C12    4 N13  C11  B    H12
CONECT      C11    4 C12  C1  H111 H112
CONECT      C1     3 C11  C10  C2
CONECT      C10    3 C1   C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      O1     2 B    HO1
CONECT      O2     2 B    HO2
CONECT      B      4 O3   C12  O1   O2
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    4 C14 H161 H162 H163
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HN3    1 N13
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
END   
HET    SBL             48
HETNAM     SBL L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
FORMUL      SBL    C17 H22 B1 N2 O6 1-

RESIDUE   SBN     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C4   O1   O2   C7
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      C7     3 S    C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C7   C11  H12
CONECT      N2     1 C13
CONECT      C13    2 C3   N2
CONECT      N1     3 C2  HN11 HN12
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C11 H151 H152 H153
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    SBN             34
HETNAM     SBN 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
FORMUL      SBN    C15 H14 N2 O2 S1

RESIDUE   SBO      7
CONECT      SB     3 O1   O2   O3
CONECT      O1     2 SB   H11
CONECT      O2     2 SB   H21
CONECT      O3     2 SB   H31
CONECT      H11    1 O1
CONECT      H21    1 O2
CONECT      H31    1 O3
END   
HET    SBO              7
HETNAM     SBO TRIHYDROXYANTIMONITE(III)
FORMUL      SBO    H3 O3 Sb1

RESIDUE   SBP     28
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   CZ3
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      CZ3    4 OE3  CZ2 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     4 CZ1  CQ   HH2  HH3
CONECT      CQ     4 CH   NI   HQ2  HQ3
CONECT      NI     3 CQ   CK   HI
CONECT      CK     3 NI   NL1  NL2
CONECT      NL1    3 CK  HL11 HL12
CONECT      NL2    3 CK  HL21 HL22
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HQ2    1 CQ
CONECT      HQ3    1 CQ
CONECT      HI     1 NI
CONECT     HL11    1 NL1
CONECT     HL12    1 NL1
CONECT     HL21    1 NL2
CONECT     HL22    1 NL2
END   
HET    SBP             28
HETNAM     SBP [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
FORMUL      SBP    C6 H15 B1 N3 O3 1+

RESIDUE   SBR     47
CONECT      C01    4 C02  N17 HC11 HC12
CONECT      C02    4 C01  C03  C26  HC2
CONECT      C03    4 C02  N04 HC31 HC32
CONECT      N04    3 C03  C05  HN4
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  HC8
CONECT      C09    3 C08  C10  HC9
CONECT      C10    3 C09  C11  S13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      S13    4 C10  O14  O15  NP6
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      NP6    3 S13 HN61 HN62
CONECT      N17    3 C01  C18  C20
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 C18  C25  H19
CONECT      C20    3 N17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C20  C24
CONECT      C26    4 C02 H261 H262 H263
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT      HC2    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT      HN4    1 N04
CONECT      HC8    1 C08
CONECT      HC9    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN61    1 NP6
CONECT     HN62    1 NP6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SBR             47
HETNAM     SBR (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM
HETNAM   2 SBR IDE
FORMUL      SBR    C19 H21 N3 O3 S1

RESIDUE   SBS     47
CONECT      C01    4 C02  NP7 HC11 HC12
CONECT      C02    4 C01  C03  C26  HC2
CONECT      C03    4 C02  N04 HC31 HC32
CONECT      N04    3 C03  C05  HN4
CONECT      C05    3 N04  O06  C07
CONECT      O06    1 C05
CONECT      C07    3 C05  C08  C12
CONECT      C08    3 C07  C09  HC8
CONECT      C09    3 C08  C10  HC9
CONECT      C10    3 C09  C11  S13
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C07  C11  H12
CONECT      S13    4 C10  O14  O15  NP6
CONECT      O14    1 S13
CONECT      O15    1 S13
CONECT      NP6    3 S13 HN61 HN62
CONECT      NP7    3 C01  C18  C20
CONECT      C18    3 NP7  C19  H18
CONECT      C19    3 C18  C25  H19
CONECT      C20    3 NP7  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C19  C20  C24
CONECT      C26    4 C02 H261 H262 H263
CONECT     HC11    1 C01
CONECT     HC12    1 C01
CONECT      HC2    1 C02
CONECT     HC31    1 C03
CONECT     HC32    1 C03
CONECT      HN4    1 N04
CONECT      HC8    1 C08
CONECT      HC9    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HN61    1 NP6
CONECT     HN62    1 NP6
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SBS             47
HETNAM     SBS (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAM
HETNAM   2 SBS IDE
FORMUL      SBS    C19 H21 N3 O3 S1

RESIDUE   SBT     15
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   OH   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      OH     2 C2   HO
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO     1 OH
END   
HET    SBT             15
HETNAM     SBT 2-BUTANOL
FORMUL      SBT    C4 H10 O1

RESIDUE   SBU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H2   H21
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    SBU             14
HETNAM     SBU SEC-BUTYL GROUP
FORMUL      SBU    C4 H10

RESIDUE   SBW     35
CONECT      O04    1 S01
CONECT      S01    4 O04  O03  N02  C16
CONECT      O03    1 S01
CONECT      N02    3 S01  H1   H2
CONECT      C16    3 S01  C15  C17
CONECT      C15    3 C16  C14  H3
CONECT      C14    3 C15  C13  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C13  H6
CONECT      C13    3 C14  C18  C12
CONECT      C12    3 C13  O02  N01
CONECT      O02    1 C12
CONECT      N01    3 C12  C11  H7
CONECT      C11    4 N01  C09  H8   H9
CONECT      C09    3 C11  C08  C10
CONECT      C08    3 C09  C07  H10
CONECT      C07    3 C08  C06  H11
CONECT      C06    3 C07  C05  H12
CONECT      C05    3 C06  O01  C10
CONECT      O01    2 C05  H13
CONECT      C10    3 C09  C05  H14
CONECT      H1     1 N02
CONECT      H2     1 N02
CONECT      H3     1 C15
CONECT      H4     1 C14
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 N01
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C08
CONECT      H11    1 C07
CONECT      H12    1 C06
CONECT      H13    1 O01
CONECT      H14    1 C10
END   
HET    SBW             35
HETNAM     SBW N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
FORMUL      SBW    C14 H14 N2 O4 S1

RESIDUE   SBX     74
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N7   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   N7   H61  H62
CONECT      N7     3 C2   C6   C8
CONECT      O1     1 C1
CONECT      O2     2 C1   C15
CONECT      C8     3 N7   O3   C9
CONECT      O3     1 C8
CONECT      C9     3 C8   O4   C10
CONECT      O4     1 C9
CONECT      C10    4 C9   C11  C13  C14
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 O2   C16  C24  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 C15  C25  C29  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C24  C28 H291 H292
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
END   
HET    SBX             74
HETNAM     SBX 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOX
HETNAM   2 SBX YPENTYL)-2-PIPERIDINE CARBOXYLATE
FORMUL      SBX    C28 H41 N1 O4

RESIDUE   SBY     59
CONECT      O22    1 S19
CONECT      S19    4 O22  O20  O21  C18
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      C18    4 S19 H181 H182  C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      C17    4 C18 H171 H172  C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      C16    4 C17 H161 H162  N13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      N13    4 C16  C15  C14  C12
CONECT      C15    4 N13 H153 H152 H151
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT      C14    4 N13 H143 H142 H141
CONECT     H143    1 C14
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      C12    4 N13 H121 H122  C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      C11    4 C12 H111 H112  C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      C10    4 C11 H101 H102  C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      C9     4 C10  H91  H92  C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      C8     4 C9   H81  H82  C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      C7     4 C8   H71  H72  C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      C6     4 C7   H61  H62  C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      C5     4 C6   H51  H52  C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      C4     4 C5   H41  H42  C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      C3     4 C4   H31  H32  C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      C2     4 C3   H21  H22  C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      C1     4 C2   H13  H12  H11
CONECT      H13    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C1
END   
HET    SBY             59
HETNAM     SBY 3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
FORMUL      SBY    C17 H37 N1 O3 S1

RESIDUE   SBZ     30
CONECT      BD     3 OE1  OE2  OE3
CONECT      OE1    2 BD   CZ1
CONECT      OE2    2 BD   CZ2
CONECT      OE3    2 BD   CZ3
CONECT      CZ2    4 OE2  CZ3 HZ22 HZ23
CONECT      CZ3    4 OE3  CZ2 HZ32 HZ33
CONECT      CZ1    4 OE1  CH  HZ12 HZ13
CONECT      CH     3 CZ1  CQ1  CQ2
CONECT      CQ1    3 CH   CI1  HQ1
CONECT      CQ2    3 CH   CI2  HQ2
CONECT      CI1    3 CQ1  CK   HI1
CONECT      CI2    3 CQ2  CK   HI2
CONECT      CK     3 CI1  CI2  CL
CONECT      CL     3 CK   NM1  NM2
CONECT      NM1    3 CL  HM12 HM13
CONECT      NM2    3 CL  HM22 HM23
CONECT     HZ22    1 CZ2
CONECT     HZ23    1 CZ2
CONECT     HZ32    1 CZ3
CONECT     HZ33    1 CZ3
CONECT     HZ12    1 CZ1
CONECT     HZ13    1 CZ1
CONECT      HQ1    1 CQ1
CONECT      HQ2    1 CQ2
CONECT      HI1    1 CI1
CONECT      HI2    1 CI2
CONECT     HM12    1 NM1
CONECT     HM13    1 NM1
CONECT     HM22    1 NM2
CONECT     HM23    1 NM2
END   
HET    SBZ             30
HETNAM     SBZ [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
FORMUL      SBZ    C10 H14 B1 N2 O3 1+

RESIDUE    SC     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  S2P  OP3
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    SC              34
HETNAM     SC  2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
FORMUL      SC     C9 H14 N3 O6 P1 S1

RESIDUE   SC0     59
CONECT      CAA    4 CAM HAA1 HAA2 HAA3
CONECT      CAM    4 CAA  CAS HAM1 HAM2
CONECT      CAS    4 CAM  CAU HAS1 HAS2
CONECT      CAU    4 CAS  CAO HAU1 HAU2
CONECT      CAO    4 CAU  CAI HAO1 HAO2
CONECT      CAI    3 CAO  CAK  HAI
CONECT      CAK    3 CAI  CAQ  HAK
CONECT      CAQ    4 CAK  CAW HAQ1 HAQ2
CONECT      CAW    4 CAQ  PAX  PAY  CAR
CONECT      PAX    4 CAW  OAE  OAF  OAC
CONECT      OAE    2 PAX  HAE
CONECT      OAF    2 PAX  HAF
CONECT      OAC    1 PAX
CONECT      PAY    4 CAW  OAG  OAH  OAD
CONECT      OAG    2 PAY  HAG
CONECT      OAH    2 PAY  HAH
CONECT      OAD    1 PAY
CONECT      CAR    4 CAW  CAL HAR1 HAR2
CONECT      CAL    3 CAR  CAJ  HAL
CONECT      CAJ    3 CAL  CAP  HAJ
CONECT      CAP    4 CAJ  CAV HAP1 HAP2
CONECT      CAV    4 CAP  CAT HAV1 HAV2
CONECT      CAT    4 CAV  CAN HAT1 HAT2
CONECT      CAN    4 CAT  CAB HAN1 HAN2
CONECT      CAB    4 CAN HAB1 HAB2 HAB3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
xxCONECT      HAE    1 OAE
xxCONECT      HAF    1 OAF
xxCONECT      HAG    1 OAG
xxCONECT      HAH    1 OAH
END   
HET    SC0             59
HETNAM     SC0 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC AC
HETNAM   2 SC0 ID)
FORMUL      SC0    C17 H34 O6 P2

RESIDUE   SC1     41
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     1 C7
CONECT      O5     2 C7   HO5
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  P2
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 C8   O11  O12  O13
CONECT      O11    2 P2   H11
CONECT      O12    1 P2
CONECT      O13    2 P2   H13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 O10
xxCONECT      H11    1 O11
xxCONECT      H13    1 O13
END   
HET    SC1             41
HETNAM     SC1 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-H
HETNAM   2 SC1 YDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
FORMUL      SC1    C10 H16 O13 P2

RESIDUE   SC2     19
CONECT      C      3 CA   OXT  O
CONECT      CB     4 CA   SG  HBC1 HBC2
CONECT      CT     3 N    OT   CM
CONECT      CA     4 C    CB   N    HA
CONECT      N      3 CT   CA   H2
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      OT     1 CT
CONECT      CM     4 CT  HMC1 HMC2 HMC3
CONECT      SG     2 CB   HSG
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HXT    1 OXT
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HSG    1 SG
END   
HET    SC2             19
HETSYN     SC2 (2R)-2-acetamido-3-sulfanyl-propanoic acid
HETNAM     SC2 N-ACETYL-L-CYSTEINE
FORMUL      SC2    C5 H9 N1 O3 S1

RESIDUE   SC3     49
CONECT      N1     3 C2   C6   C24
CONECT      C2     3 N1   N3   O25
CONECT      N3     3 C2   C4   C26
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O23
CONECT      N7     3 C5   C8   C16
CONECT      C8     3 N7   N9   N10
CONECT      N9     2 C4   C8
CONECT      N10    3 C8   C11  C15
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    4 C12  C14 H131 H132
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 N10  C14 H151 H152
CONECT      C16    4 N7   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O23    1 C6
CONECT      C24    4 N1  H241 H242 H243
CONECT      O25    1 C2
CONECT      C26    4 N3  H261 H262 H263
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SC3             49
HETNAM     SC3 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURI
HETNAM   2 SC3 NE-2,6-DIONE
FORMUL      SC3    C18 H23 N6 O2 1+

RESIDUE   SC4     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      CL2    1 C16
CONECT      CL3    1 C20
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O3
CONECT      O1     2 C3   C7
CONECT      C7     4 O1   C8   H71  H72
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C8   H13
CONECT      C8     3 C7   C13  C9
CONECT      C9     3 C10  C8   H9
CONECT      O3     2 C6   C21
CONECT      C21    4 O3  H211 H212 H213
CONECT      C14    4 C11  O2  H141 H142
CONECT      O2     2 C14  C15
CONECT      C16    3 CL2  C17  C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CL3  C19  C15
CONECT      C15    3 O2   C16  C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    SC4             44
HETNAM     SC4 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-
HETNAM   2 SC4 PHENYL-OXYMETHYL]-BENZENE
FORMUL      SC4    C21 H17 Cl3 O3

RESIDUE   SC5     50
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   H71  H72  H73
CONECT      C8     4 C4   C7   N3   H8
CONECT      C9     4 C10  N2   H91  H92
CONECT      C10    4 C9   O1   O2   H10
CONECT      O1     2 C10  HO1
CONECT      O2     2 C10  HO2
CONECT      N1     3 C11  C15  HN1
CONECT      C11    4 N1   N2   N3   H11
CONECT      N2     3 C9   C11  HN2
CONECT      N3     3 C8   C11  HN3
CONECT      C12    4 N4   C18 H121 H122
CONECT      N4     3 C12 HN41 HN42
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N1   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C13  C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    SC5             50
HETSYN     SC5 SC45647
HETNAM     SC5 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLET
HETNAM   2 SC5 HYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL
FORMUL      SC5    C18 H26 N4 O2

RESIDUE   SC6     83
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C30
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   N1   O1
CONECT      N1     3 C7   C8   C11
CONECT      O1     1 C7
CONECT      C8     4 N1   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N1   C10  C12  H11
CONECT      C12    4 C11  O5  H121 H122
CONECT      C30    4 C2  H301 H302 H303
CONECT      C14    3 C4   N2   O2
CONECT      N2     3 C14  C15  HN2
CONECT      O2     1 C14
CONECT      C15    4 N2   C16  C17  H15
CONECT      C16    4 C15  O3   C27  H16
CONECT      C17    4 C15  C19 H171 H172
CONECT      O3     2 C16  HO3
CONECT      C19    3 C17  C21  C25
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  F2
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F1
CONECT      C25    3 C19  C24  H25
CONECT      F2     1 C22
CONECT      F1     1 C24
CONECT      C26    4 C18  C20  O4   H26
CONECT      C18    4 C26  N3  H181 H182
CONECT      N3     3 C18  C27  HN3
CONECT      C20    4 C26  C27 H201 H202
CONECT      C27    4 C16  N3   C20  H27
CONECT      O4     2 C26  C31
CONECT      C31    3 O4   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      C37    4 O5  H371 H372 H373
CONECT      O5     2 C12  C37
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HN3    1 N3
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H27    1 C27
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    SC6             83
HETNAM     SC6 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-
HETNAM   2 SC6 4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETH
HETNAM   3 SC6 YL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
FORMUL      SC6    C34 H39 F2 N3 O5

RESIDUE   SC7     83
CONECT      F1     1 C21
CONECT      F2     1 C23
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 C2   N1   O1
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C8     4 N1   C12  H81  H82
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C6  H141 H142 H143
CONECT      C15    3 C4   O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C16  HN2
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 C16  O3   C25  H17
CONECT      O3     2 C17  HO3
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 F2   C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 C17  C26  N3   H25
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  O4   H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  N3  H291 H292
CONECT      N3     3 C25  C29  HN3
CONECT      O4     2 C27  C30
CONECT      C30    4 O4   C31 H301 H302
CONECT      C31    4 C30 H311 H312 H313
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HN2    1 N2
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HO3    1 O3
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN3    1 N3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    SC7             83
HETNAM     SC7 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYP
HETNAM   2 SC7 IPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISO
HETNAM   3 SC7 PHTHALAMIDE
FORMUL      SC7    C31 H43 F2 N3 O4

RESIDUE   SC8     38
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23 CL25
CONECT      C23    3 C11  C22 CL24
CONECT     CL24    1 C23
CONECT     CL25    1 C22
CONECT      H01    1 C01
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    SC8             38
HETNAM     SC8 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1
HETNAM   2 SC8 ,5-a]pyrimidin-7-amine
FORMUL      SC8    C18 H13 Cl2 N5

RESIDUE   SC9     38
CONECT      C01    3 N02  C05  H01
CONECT      N02    3 C01  C03  C06
CONECT      C03    3 N02  N04  C09
CONECT      N04    2 C03  C05
CONECT      C05    3 C01  N04  H05
CONECT      C06    3 N02  C07  H06
CONECT      C07    3 C06  N08  C18
CONECT      N08    2 C07  C09
CONECT      C09    3 C03  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 C12  N16  H17
CONECT      C18    3 C07  C19  C23
CONECT      C19    3 C18  C20  F24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      F24    1 C19
CONECT      H01    1 C01
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    SC9             38
HETNAM     SC9 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]
HETNAM   2 SC9 pyrazin-8-amine
FORMUL      SC9    C18 H14 F1 N5

RESIDUE   SCA     95
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1   HOB
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   HOM
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  H7
CONECT      CP9    4 CPA  H91  H92  H93
CONECT      CP8    4 CPA  H81  H82  H83
CONECT      OP3    2 CP7  HO3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5  HN2
CONECT      CP5    4 NP2  CP4  H51  H52
CONECT      CP4    4 CP5  CP3  H41  H42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2  HN1
CONECT      CP2    4 NP1  CP1  H21  H22
CONECT      CP1    4 CP2  S    H11  H12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   HOW
CONECT      O33    2 P3   HOX
CONECT      S      2 CP1  CS1
CONECT      CS1    3 S    OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    2 CS4  HO4
CONECT      OS5    1 CS4
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HOB    1 O11
xxCONECT      HOM    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      H7     1 CP7
CONECT      H91    1 CP9
CONECT      H92    1 CP9
CONECT      H93    1 CP9
CONECT      H81    1 CP8
CONECT      H82    1 CP8
CONECT      H83    1 CP8
CONECT      HO3    1 OP3
CONECT      HN2    1 NP2
CONECT      H51    1 CP5
CONECT      H52    1 CP5
CONECT      H41    1 CP4
CONECT      H42    1 CP4
CONECT      HN1    1 NP1
CONECT      H21    1 CP2
CONECT      H22    1 CP2
CONECT      H11    1 CP1
CONECT      H12    1 CP1
xxCONECT      HOW    1 O32
xxCONECT      HOX    1 O33
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT      HO4    1 OS4
END   
HET    SCA             95
HETNAM     SCA SUCCINYL-COENZYME A
FORMUL      SCA    C25 H40 N7 O19 P3 S1

RESIDUE   SCB     52
CONECT      C1     4 O1   H11 H12A H13A
CONECT      O1     2 C1   C2
CONECT      C2     4 O1   C3  H21A H22A
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   C18
CONECT      C4     3 N1   O2   C5
CONECT      O2     1 C4
CONECT      C5     3 C4   C6   S1
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   O3
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O3   C11
CONECT      O3     2 C7   C10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  CL1  C15
CONECT      CL1    1 C14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C15  O4   O5
CONECT      O4     1 C17
CONECT      O5     2 C17  HO5
CONECT      S1     2 C5   C18
CONECT      C18    3 N1   S1   N2
CONECT      N2     2 C18  C19
CONECT      C19    3 N2   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT     H13A    1 C1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SCB             52
HETNAM     SCB 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PH
HETNAM   2 SCB ENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BE
HETNAM   3 SCB NZOIC ACID
FORMUL      SCB    C24 H19 Cl1 N2 O5 S1

RESIDUE   SCC      9
CONECT      S      2 C1   HS1
CONECT      C1     4 S    C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      HS1    1 S
END   
HET    SCC              9
HETNAM     SCC THIOETHYL GROUP
FORMUL      SCC    C2 H6 S1

RESIDUE   SCD     97
CONECT      C8     3 N9   N7   H8
CONECT      N9     3 C8   C4   C1'
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C8   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    1 P1
CONECT      O12    2 P1   H12
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    1 P2
CONECT      O22    2 P2   H22
CONECT      O7     2 P2   CPB
CONECT      CPB    4 O7   CPA HPB1 HPB2
CONECT      CPA    4 CPB  CP7  CP9  CP8
CONECT      CP7    4 CPA  OP3  CP6  HP7
CONECT      CP9    4 CPA HP91 HP92 HP93
CONECT      CP8    4 CPA HP81 HP82 HP83
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  CPS HP11 HP12
CONECT      P3     4 O3'  O31  O32  O33
CONECT      O31    1 P3
CONECT      O32    2 P3   H32
CONECT      O33    2 P3   H33
CONECT      CPS    4 CP1  CS1 HPS1 HPS2
CONECT      CS1    3 CPS  OS1  CS2
CONECT      OS1    1 CS1
CONECT      CS2    4 CS1  CS3 HS21 HS22
CONECT      CS3    4 CS2  CS4 HS31 HS32
CONECT      CS4    3 CS3  OS4  OS5
CONECT      OS4    1 CS4
CONECT      OS5    2 CS4 HOS5
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H12    1 O12
xxCONECT      H22    1 O22
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT      HP7    1 CP7
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP93    1 CP9
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP83    1 CP8
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
xxCONECT      H32    1 O32
xxCONECT      H33    1 O33
CONECT     HPS1    1 CPS
CONECT     HPS2    1 CPS
CONECT     HS21    1 CS2
CONECT     HS22    1 CS2
CONECT     HS31    1 CS3
CONECT     HS32    1 CS3
CONECT     HOS5    1 OS5
END   
HET    SCD             97
HETNAM     SCD SUCCINYL(CARBADETHIA)-COENZYME A
FORMUL      SCD    C26 H42 N7 O19 P3

RESIDUE   SCE     31
CONECT      C01    3 N02  C05  C18
CONECT      N02    3 C01  C03  C06
CONECT      C03    3 N02  N04  C09
CONECT      N04    2 C03  C05
CONECT      C05    3 C01  N04  H05
CONECT      C06    3 N02  C07  H06
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 C03  N08  N10
CONECT      N10    3 C09  C11 HN10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C01 H181 H182 H183
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SCE             31
HETNAM     SCE 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-
HETNAM   2 SCE amine
FORMUL      SCE    C13 H13 N5

RESIDUE   SCF     38
CONECT      C01    3 C02  C05  H01
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N16  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  F24
CONECT      F24    1 C23
CONECT      H01    1 C01
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    SCF             38
HETNAM     SCF 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a
HETNAM   2 SCF ]pyrimidin-7-amine
FORMUL      SCF    C18 H14 F1 N5

RESIDUE   SCG     51
CONECT      O16    1 C10
CONECT      C10    3 O16  C9   H10
CONECT      C9     4 C10  C1   H91  H92
CONECT      C1     4 C9   C6   C2   H1
CONECT      C6     4 C1   C7   C5   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   H81  H82
CONECT      C5     4 C6   O4   O11  H5
CONECT      O4     2 C5   C3
CONECT      C3     3 O4   C2   H3
CONECT      C2     3 C1   C3   C12
CONECT      C12    3 C2   O14  O13
CONECT      O14    2 C12  C15
CONECT      C15    4 O14 H151 H152 H153
CONECT      O13    1 C12
CONECT      O11    2 C5   C17
CONECT      C17    4 O11  O22  C18  H17
CONECT      O22    2 C17  C21
CONECT      C21    4 O22  C23  C20  H21
CONECT      C23    4 C21  O24 H231 H232
CONECT      O24    2 C23  H24
CONECT      C20    4 C21  O25  C19  H20
CONECT      O25    2 C20  H25
CONECT      C19    4 C20  O26  C18  H19
CONECT      O26    2 C19  H26
CONECT      C18    4 C17  C19  O27  H18
CONECT      O27    2 C18  H27
CONECT      H10    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 O24
CONECT      H20    1 C20
CONECT      H25    1 O25
CONECT      H19    1 C19
CONECT      H26    1 O26
CONECT      H18    1 C18
CONECT      H27    1 O27
END   
HET    SCG             51
HETSYN     SCG SECOLOGANIN
HETNAM     SCG METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXO
HETNAM   2 SCG ETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
FORMUL      SCG    C17 H24 O10

RESIDUE   SCH     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SCH             18
HETNAM     SCH S-METHYL-THIO-CYSTEINE
FORMUL      SCH    C4 H9 N1 O2 S2

RESIDUE   SCI     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH1  S
CONECT      NH1    3 CZ  HN11 HN12
CONECT      S      2 CZ   HS
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    1 C
CONECT      OT2    2 C    HO2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT      HS     1 S
CONECT      HO2    1 OT2
END   
HET    SCI             25
HETNAM     SCI L-THIOCITRULLINE
FORMUL      SCI    C6 H13 N3 O2 S1

RESIDUE   SCJ     38
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    SCJ             38
HETNAM     SCJ 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]p
HETNAM   2 SCJ yrimidin-7-amine
FORMUL      SCJ    C18 H14 Br1 N5

RESIDUE   SCK     50
CONECT      O13    1 C12
CONECT      C12    3 O13  O14  C11
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    4 C16  C20  C19  C18
CONECT      C20    4 N17 H201 H202 H203
CONECT      C19    4 N17 H191 H192 H193
CONECT      C18    4 N17 H181 H182 H183
CONECT      C11    4 C12  C6  H111 H112
CONECT      C6     4 C11  C5   H61  H62
CONECT      C5     3 C6   O7   O4
CONECT      O7     1 C5
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   N1   H21  H22
CONECT      N1     4 C2   C8   C9   C10
CONECT      C8     4 N1   H81  H82  H83
CONECT      C9     4 N1   H91  H92  H93
CONECT      C10    4 N1  H101 H102 H103
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SCK             50
HETSYN     SCK SUCCINYLDICHOLINE
HETNAM     SCK 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIM
HETNAM   2 SCK ETHYLETHANAMINIUM)
FORMUL      SCK    C14 H30 N2 O4 2+

RESIDUE   SCL     23
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   N1   O2
CONECT      C8     3 C9   O3   O4
CONECT      C9     4 C8   H91  H92  H93
CONECT      N1     3 C7   O3   HN1
CONECT      O1     2 C2   HO1
CONECT      O2     1 C7
CONECT      O3     2 C8   N1
CONECT      O4     1 C8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN1    1 N1
CONECT      HO1    1 O1
END   
HET    SCL             23
HETNAM     SCL ACETIC ACID SALICYLOYL-AMINO-ESTER
FORMUL      SCL    C9 H9 N1 O4

RESIDUE   SCM     47
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C2M  C3   H2
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   O1B
CONECT      O5     2 C5   HO5
CONECT      C6     4 O1   C5   O2B  H6
CONECT      O1B    2 C5   C7
CONECT      O2B    2 C6   C12
CONECT      C7     4 O1B  C8   C12  H7
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   C8M  HN8
CONECT      C8M    4 N8  H8M1 H8M2 H8M3
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   N10  C11  H10
CONECT      N10    3 C10  C1M  HN1
CONECT      C1M    4 N10 H1M1 H1M2 H1M3
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HO1
CONECT      C12    4 O2B  C7   C11  H12
CONECT      H2     1 C2
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     H8M1    1 C8M
CONECT     H8M2    1 C8M
CONECT     H8M3    1 C8M
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HN1    1 N10
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT      H11    1 C11
CONECT      HO1    1 O11
CONECT      H12    1 C12
END   
HET    SCM             47
HETSYN     SCM ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101
HETNAM     SCM SPECTINOMYCIN
FORMUL      SCM    C14 H24 N2 O7

RESIDUE   SCN      3
CONECT      S      1 C
CONECT      C      2 S    N
CONECT      N      1 C
END   
HET    SCN              3
HETNAM     SCN THIOCYANATE ION
FORMUL      SCN    C1 N1 S1 1-

RESIDUE   SCO     96
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   HC8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4   HC1
CONECT      C2'    4 C1'  O2   C3' HC2'
CONECT      O2     2 C2'  H02
CONECT      C3'    4 C2'  O3   C4'  HC3
CONECT      O3     2 C3'  P3
CONECT      P3     4 O3   O7   O8   O9
CONECT      O7     2 P3   H07
CONECT      O8     2 P3   HO8
CONECT      O9     1 P3
CONECT      C4'    4 C3'  O4   C5'  HC4
CONECT      O4     2 C1'  C4'
CONECT      C5'    4 C4'  O5  HC51 HC52
CONECT      O5     2 C5'  P1
CONECT      P1     4 O5   O1'  O2'  O3'
CONECT      O1'    2 P1   H01
CONECT      O2'    1 P1
CONECT      O3'    2 P1   P2
CONECT      P2     4 O3'  O4'  O5'  O6'
CONECT      O4'    1 P2
CONECT      O5'    2 P2   HO5
CONECT      O6'    2 P2   C11
CONECT      C11    4 O6'  C12 H111 H112
CONECT      C12    4 C11  C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12  O10  C9   H15
CONECT      O10    2 C15  H10
CONECT      C9     3 C15  O11  N8
CONECT      O11    1 C9
CONECT      N8     3 C9   C27  HN8
CONECT      C27    4 N8   C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    3 C26  O12  N34
CONECT      O12    1 C25
CONECT      N34    3 C25  C33  H34
CONECT      C33    4 N34  C32 H331 H332
CONECT      C32    4 C33  N31 H321 H322
CONECT      N31    3 C32  C41  H31
CONECT      C42    4 C41  C43 H421 H422
CONECT      C41    3 N31  C42  O41
CONECT      O41    1 C41
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    3 C43  O44  O45
CONECT      O44    2 C44  H44
CONECT      O45    1 C44
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT      HC1    1 C1'
CONECT     HC2'    1 C2'
CONECT      H02    1 O2
CONECT      HC3    1 C3'
xxCONECT      H07    1 O7
xxCONECT      HO8    1 O8
CONECT      HC4    1 C4'
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
xxCONECT      H01    1 O1'
xxCONECT      HO5    1 O5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H15    1 C15
CONECT      H10    1 O10
CONECT      HN8    1 N8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H34    1 N34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 N31
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H44    1 O44
END   
HET    SCO             96
HETNAM     SCO SUCCINAMIDE-COA
FORMUL      SCO    C25 H41 N8 O19 P3

RESIDUE   SCP     38
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C4A  C5
CONECT      C4A    4 C4   N   H4A1 H4A2
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C5A    4 C5   O4P H5A1 H5A2
CONECT      O4P    2 C5A  P
CONECT      P      4 O4P  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      N      3 C4A  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    ND
CONECT      O      1 C
CONECT      ND     3 C    OG   HND
CONECT      OG     2 ND   CB
CONECT      CB     4 CA   OG   HB1  HB2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT      H6     1 C6
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HND    1 ND
CONECT      HB1    1 CB
CONECT      HB2    1 CB
END   
HET    SCP             38
HETSYN     SCP PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
HETNAM     SCP [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLME
HETNAM   2 SCP THYL]-N,O-CYCLOSERYLAMIDE
FORMUL      SCP    C11 H16 N3 O7 P1

RESIDUE   SCQ     38
CONECT      C01    3 C02  C05 BR24
CONECT      C02    3 C01  N03  C06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      C06    3 C02  C07  H06
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    SCQ             38
HETNAM     SCQ 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a
HETNAM   2 SCQ ]pyridin-7-amine
FORMUL      SCQ    C18 H14 Br1 N5

RESIDUE   SCR     77
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C11    4 C12  O81 H111 H112
CONECT      C12    4 C11  C13  O1   O10
CONECT      C13    4 C12  C14  O91  H13
CONECT      C14    4 C13  C15  O71  H14
CONECT      C15    4 C14  C16  O10  H15
CONECT      C16    4 C15  O51 H161 H162
CONECT      O1     2 C1   C12
CONECT      O2     2 C2   S2
CONECT      O22    1 S2
CONECT      O23    1 S2
CONECT      O24    2 S2   H24
CONECT      O3     2 C3   S3
CONECT      O32    1 S3
CONECT      O33    1 S3
CONECT      O34    2 S3   H34
CONECT      O4     2 C4   S4
CONECT      O42    1 S4
CONECT      O43    1 S4
CONECT      O44    2 S4   H44
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S6
CONECT      O62    1 S6
CONECT      O63    1 S6
CONECT      O64    2 S6   H64
CONECT      O10    2 C12  C15
CONECT      O51    2 C16  S14
CONECT      O52    1 S14
CONECT      O53    1 S14
CONECT      O54    2 S14  H54
CONECT      O71    2 C14  S13
CONECT      O72    1 S13
CONECT      O73    1 S13
CONECT      O74    2 S13  H74
CONECT      O81    2 C11  S11
CONECT      O82    1 S11
CONECT      O83    1 S11
CONECT      O84    2 S11  H84
CONECT      O91    2 C13  S12
CONECT      O92    1 S12
CONECT      O93    1 S12
CONECT      O94    2 S12  H94
CONECT      S2     4 O2   O22  O23  O24
CONECT      S3     4 O3   O32  O33  O34
CONECT      S4     4 O4   O42  O43  O44
CONECT      S6     4 O6   O62  O63  O64
CONECT      S11    4 O81  O82  O83  O84
CONECT      S12    4 O91  O92  O93  O94
CONECT      S13    4 O71  O72  O73  O74
CONECT      S14    4 O51  O52  O53  O54
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H24    1 O24
CONECT      H34    1 O34
CONECT      H44    1 O44
CONECT      H64    1 O64
CONECT      H54    1 O54
CONECT      H74    1 O74
CONECT      H84    1 O84
CONECT      H94    1 O94
END   
HET    SCR             77
HETNAM     SCR SUCROSE OCTASULFATE
FORMUL      SCR    C12 H22 O35 S8

RESIDUE   SCS     21
CONECT      N      3 CA   HN   H2
CONECT      CA     4 N    C    CB   H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   H3   H4
CONECT      SG     2 CB   SD
CONECT      SD     2 SG   CZ
CONECT      CE     4 CZ   H5   H6   H7
CONECT      CZ     4 SD   CE   H8   H9
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      H3     1 CB
CONECT      H4     1 CB
CONECT      H5     1 CE
CONECT      H6     1 CE
CONECT      H7     1 CE
CONECT      H8     1 CZ
CONECT      H9     1 CZ
CONECT      HXT    1 OXT
CONECT      H11    1 CA
END   
HET    SCS             21
HETNAM     SCS 3-(ethyldisulfanyl)-L-alanine
FORMUL      SCS    C5 H11 N1 O2 S2

RESIDUE   SCT     34
CONECT      O16    2 C12  H16
CONECT      O18    2 C10  H18
CONECT      O9     1 C11
CONECT      O7     1 C6
CONECT      N8     3 C17  C11  C2
CONECT      N5     3 C11  C6   HN1
CONECT      C1     4 C10  C13  C12  H1
CONECT      C10    4 O18  C1   C14  H10
CONECT      C14    4 C10  C17 H141 H142
CONECT      C17    4 N8   C14  C13  C15
CONECT      C13    4 C1   C17  C15  H13
CONECT      C12    4 O16  C1  H121 H122
CONECT      C11    3 O9   N8   N5
CONECT      C15    4 C17  C13 H151 H152
CONECT      C6     3 O7   N5   C4
CONECT      C4     3 C6   C2   C3
CONECT      C2     3 N8   C4   H2
CONECT      C3     4 C4  H3C1 H3C2 H3C3
CONECT      H16    1 O16
CONECT      H18    1 O18
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      HN1    1 N5
END   
HET    SCT             34
HETNAM     SCT (SOUTH)-METHANOCARBA-THYMIDINE
FORMUL      SCT    C12 H16 N2 O4

RESIDUE   SCU     31
CONECT      O13    1 C12
CONECT      C12    3 O13  C11  O14
CONECT      C11    4 C12  C6  H111 H112
CONECT      C6     4 C11  C5   H61  H62
CONECT      C5     3 C6   O4   H5
CONECT      O4     1 C5
CONECT      O14    2 C12  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    4 C16  C20  C19  C18
CONECT      C20    4 N17 H201 H202 H203
CONECT      C19    4 N17 H191 H192 H193
CONECT      C18    4 N17 H181 H182 H183
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SCU             31
HETSYN     SCU SUCCINYLMONOCHOLINE
HETNAM     SCU N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM
FORMUL      SCU    C9 H18 N1 O3 1+

RESIDUE   SCV     47
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C7     4 N2   C8   C9   HC7
CONECT      C10    4 C12  O5   C11 HC01
CONECT      C12    4 C10  C13  C14 HC21
CONECT      C13    4 C12 H131 H132 H133
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      N1     3 C2  HN11 HN12
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      O5     2 C10  C8
CONECT      C11    3 C10  O6   O7
CONECT      C14    4 C12 H141 H142 H143
CONECT      O6     2 C11  HO6
CONECT      O7     1 C11
CONECT      C6     3 C5   O3   N2
CONECT      O3     1 C6
CONECT      N2     3 C7   C6   HN2
CONECT      O4     1 C8
CONECT      C8     3 C7   O5   O4
CONECT      C9     3 C7   O8   S
CONECT      O8     1 C9
CONECT      S      2 C9   HS1
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC7    1 C7
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO2    1 O2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      HO6    1 O6
CONECT      HN2    1 N2
CONECT      HS1    1 S
END   
HET    SCV             47
HETSYN     SCV L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
HETNAM     SCV N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERC
HETNAM   2 SCV APTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
FORMUL      SCV    C14 H22 N2 O8 S1

RESIDUE   SCW     38
CONECT      C01    3 N02  C05 BR24
CONECT      N02    3 C01  C03  C06
CONECT      C03    3 N02  N04  C09
CONECT      N04    2 C03  C05
CONECT      C05    3 C01  N04  H05
CONECT      C06    3 N02  C07  H06
CONECT      C07    3 C06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT     BR24    1 C01
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    SCW             38
HETNAM     SCW 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]
HETNAM   2 SCW pyridin-8-amine
FORMUL      SCW    C18 H14 Br1 N5

RESIDUE   SCX     45
CONECT      C01    3 C02  C05  C24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N25
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      C19    3 C11  C20  F27
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  F28
CONECT      C24    4 C01  C26 H241 H242
CONECT      N25    3 C16 H251 H252
CONECT      C26    4 C24 H261 H262 H263
CONECT      F27    1 C19
CONECT      F28    1 C23
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SCX             45
HETNAM     SCX N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl
HETNAM   2 SCX )-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
FORMUL      SCX    C19 H17 F2 N7

RESIDUE   SCY     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     3 SG   OCD  CE
CONECT      OCD    1 CD
CONECT      CE     4 CD   HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SCY             19
HETNAM     SCY S-ACETYL-CYSTEINE
FORMUL      SCY    C5 H9 N1 O3 S1

RESIDUE   SCZ     45
CONECT      C01    3 C02  C05  C24
CONECT      C02    3 C01  N03  N06
CONECT      N03    3 C02  N04  C09
CONECT      N04    2 N03  C05
CONECT      C05    3 C01  N04  H05
CONECT      N06    2 C02  C07
CONECT      C07    3 N06  C08  C11
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 N03  C08  N10
CONECT      N10    3 C09  C12 HN10
CONECT      C11    3 C07  C19  C23
CONECT      C12    4 N10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C11  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C11  C22  H23
CONECT      C24    4 C01  C25  C26  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C24  C25 H261 H262
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HN10    1 N10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    SCZ             45
HETNAM     SCZ 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1
HETNAM   2 SCZ ,5-a]pyrimidin-7-amine
FORMUL      SCZ    C21 H19 N5

RESIDUE   SD1     66
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     3 C1   C3   N12
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   O9
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   C7   C8
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 C6   H8   H8A  H8B
CONECT      O9     1 C4
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  N12  C13
CONECT      N12    3 C2   C11  C14
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C14    3 N12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  N23
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C17  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20 HN22 HN2A
CONECT      N23    3 C18  C24 HN23
CONECT      C24    3 N23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  O34
CONECT      C27    3 C26  C28  O32
CONECT      C28    3 C27  C29  O30
CONECT      C29    3 C24  C28  H29
CONECT      O30    2 C28  C31
CONECT      C31    4 O30  H31 H31A H31B
CONECT      O32    2 C27  C33
CONECT      C33    4 O32  H33 H33A H33B
CONECT      O34    2 C26  C35
CONECT      C35    4 O34  H35 H35A H35B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT     HN23    1 N23
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    SD1             66
HETNAM     SD1 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-
HETNAM   2 SD1 oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
FORMUL      SD1    C27 H31 N3 O5

RESIDUE   SD2     62
CONECT      CBE    4 SBD HBE1 HBE2 HBE3
CONECT      SBD    2 CBE  CBC
CONECT      CBC    4 SBD  CBB HBC1 HBC2
CONECT      CBB    4 CBC  CAY HBB1 HBB2
CONECT      CAY    4 CBB  CAZ  NAX  HAY
CONECT      CAZ    3 CAY  OBA  NBF
CONECT      OBA    1 CAZ
CONECT      NBF    3 CAZ HBF1 HBF2
CONECT      NAX    3 CAY  CAS  HAX
CONECT      CAS    3 NAX  OAT  CAR
CONECT      OAT    1 CAS
CONECT      CAR    4 CAS  CAU  NAQ  HAR
CONECT      CAU    4 CAR  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAW HAV1 HAV2
CONECT      CAW    4 CAV  NAQ HAW1 HAW2
CONECT      NAQ    3 CAR  CAW  CAG
CONECT      CAG    3 NAQ  OAH  CAF
CONECT      OAH    1 CAG
CONECT      CAF    4 CAG  NAA  CAI  HAF
CONECT      NAA    3 CAF  CAB  HAA
CONECT      CAB    3 NAA  OAC  CAD
CONECT      OAC    1 CAB
CONECT      CAD    4 CAB  SAE HAD1 HAD2
CONECT      SAE    2 CAD  HAE
CONECT      CAI    4 CAF  CAJ HAI1 HAI2
CONECT      CAJ    3 CAI  CAK  CAL
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAM    3 CAK  CAO  HAM
CONECT      CAO    3 CAM  OAP  CAN
CONECT      OAP    2 CAO  HAP
CONECT      CAN    3 CAO  CAL  HAN
CONECT      CAL    3 CAJ  CAN  HAL
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT     HBE3    1 CBE
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HAY    1 CAY
CONECT     HBF1    1 NBF
CONECT     HBF2    1 NBF
CONECT      HAX    1 NAX
CONECT      HAR    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HAF    1 CAF
CONECT      HAA    1 NAA
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAE    1 SAE
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAP    1 OAP
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
END   
HET    SD2             62
HETNAM     SD2 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
FORMUL      SD2    C21 H30 N4 O5 S2

RESIDUE   SD3     18
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    H8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  ND2
CONECT      OAD    2 ND2 HOAD
CONECT      OD1    1 CG
CONECT      ND2    3 CG   OAD HND2
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOAD    1 OAD
CONECT     HND2    1 ND2
CONECT      H8     1 O
END   
HET    SD3             18
HETNAM     SD3 N-hydroxy-D-asparagine
FORMUL      SD3    C4 H8 N2 O4

RESIDUE   SD4     18
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H1   H2
CONECT      O      2 C    H4
CONECT      CA     4 C    N    CB   H5
CONECT      CB     4 CA   CG   H6   H7
CONECT      CG     3 CB   OD1  ND2
CONECT      OAD    2 ND2  H8
CONECT      OD1    1 CG
CONECT      ND2    3 CG   OAD  H9
CONECT      OXT    1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 O
CONECT      H5     1 CA
CONECT      H6     1 CB
CONECT      H7     1 CB
CONECT      H8     1 OAD
CONECT      H9     1 ND2
END   
HET    SD4             18
HETNAM     SD4 N-hydroxy-L-asparagine
FORMUL      SD4    C4 H8 N2 O4

RESIDUE   SD5     50
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    3 N01  C03  N07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C26
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C05  N07  H06
CONECT      N07    2 C02  C06
CONECT      C08    3 C05  C09  N13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  N11  N20
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N14
CONECT      N13    2 C08  C12
CONECT      N14    3 C12  C15  C19
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 C15  O17  H16 H16A
CONECT      O17    2 C16  C18
CONECT      C18    4 O17  C19  H18 H18A
CONECT      C19    4 N14  C18  H19 H19A
CONECT      N20    3 C10  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  O23  H22 H22A
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      C26    4 C04  F27  F28  F29
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      F29    1 C26
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
END   
HET    SD5             50
HETNAM     SD5 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluorome
HETNAM   2 SD5 thyl)pyridin-2-amine
FORMUL      SD5    C18 H21 F3 N6 O2

RESIDUE   SD8     46
CONECT      C1     3 C2   N1   N2
CONECT      C2     4 C1   S1   H21  H22
CONECT      C3     3 C4   C8   S1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      C9     4 C10  N2   H91  H92
CONECT      C10    4 C9   N3  H101 H102
CONECT      C11    4 C12  N3  H111 H112
CONECT      C12    4 C11  N2  H121 H122
CONECT      C13    3 N3   N4   S2
CONECT      C14    3 C15  S2   H14
CONECT      C15    3 C14  C16  N4
CONECT      C16    3 C15  O1   O2
CONECT      C17    4 C18  O2  H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      N1     2 C1   C8
CONECT      N2     3 C1   C9   C12
CONECT      N3     3 C10  C11  C13
CONECT      N4     2 C13  C15
CONECT      O1     1 C16
CONECT      O2     2 C16  C17
CONECT      S1     2 C2   C3
CONECT      S2     2 C13  C14
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SD8             46
HETSYN     SD8 SDZ 880-061
HETNAM     SD8 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-T
HETNAM   2 SD8 HIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
FORMUL      SD8    C18 H20 N4 O2 S2

RESIDUE   SDA     19
CONECT      S1     4 N13  O12  O11  C2
CONECT      N13    3 S1  H131 H132
CONECT      O12    1 S1
CONECT      O11    1 S1
CONECT      C2     3 S1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   CL8  C5
CONECT      CL8    1 C6
CONECT      C5     3 C6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C5   CL9  C3
CONECT      CL9    1 C4
CONECT      C3     3 C2   C4   H3
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT      H7     1 C7
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H3     1 C3
END   
HET    SDA             19
HETNAM     SDA 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE
FORMUL      SDA    C6 H6 Cl2 N2 O2 S1

RESIDUE   SDB     26
CONECT      O      1 C
CONECT      C      3 O    CA1  OXT
CONECT      CA1    4 C    CB1  N1   HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     4 CB1  NE  HG1C HG2C
CONECT      NE     2 CG   C1
CONECT      N1     3 CA1  C1   H1
CONECT      C1     3 NE   N1   CA
CONECT      CA     4 C1   N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HOT
CONECT      HA1    1 CA1
CONECT      HOT    1 OXT
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H1     1 N1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HG     1 OG
END   
HET    SDB             26
HETNAM     SDB (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydro
HETNAM   2 SDB pyrimidine-4-carboxylic acid
FORMUL      SDB    C7 H13 N3 O3

RESIDUE   SDC     25
CONECT      O01    2 C04  H01
CONECT      NP2    3 C03 HP21 HP22
CONECT      C03    4 NP2  C04  C06  H03
CONECT      C04    3 O01  C03  O05
CONECT      O05    1 C04
CONECT      C06    4 C03  S07 H061 H062
CONECT      S07    2 C06  C08
CONECT      C08    4 S07  C09 H081 H082
CONECT      C09    4 C08  S10 H091 H092
CONECT      S10    4 C09  O11  N12  O13
CONECT      O11    1 S10
CONECT      N12    3 S10 H121 H122
CONECT      O13    1 S10
CONECT      H01    1 O01
CONECT     HP21    1 NP2
CONECT     HP22    1 NP2
CONECT      H03    1 C03
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    SDC             25
HETNAM     SDC S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE
FORMUL      SDC    C5 H12 N2 O4 S2

RESIDUE   SDD     24
CONECT      C1     4 O1   C2   H1   H2
CONECT      O1     2 C1   H3
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H4
CONECT      O3     2 C3   H5
CONECT      C4     4 C3   O4   C5   H6
CONECT      O4     2 C4   H7
CONECT      C5     4 C4   O5   C6   H8
CONECT      O5     2 C5   H9
CONECT      C6     4 C5   O6   H10  H11
CONECT      O6     2 C6   H12
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 O1
CONECT      H4     1 C3
CONECT      H5     1 O3
CONECT      H6     1 C4
CONECT      H7     1 O4
CONECT      H8     1 C5
CONECT      H9     1 O5
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 O6
END   
HET    SDD             24
HETNAM     SDD D-sorbose
FORMUL      SDD    C6 H12 O6

RESIDUE   SDF     21
CONECT      C1     3 C2   C6   C7
CONECT      P1     4 C7   O11  O12  O13
CONECT      S1     2 C7   H61
CONECT      CL1    1 C2
CONECT      C2     3 C1   CL1  C3
CONECT      CL2    1 C4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 CL2  C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   P1   S1   H7
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O13    2 P1  HO13
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO11    1 O11
xxCONECT     HO13    1 O13
CONECT      H61    1 S1
CONECT      H7     1 C7
END   
HET    SDF             21
HETSYN     SDF alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid
HETNAM     SDF [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic ac
HETNAM   2 SDF id
FORMUL      SDF    C7 H7 Cl2 O3 P1 S1

RESIDUE   SDG     37
CONECT      O3P    2 P   HO3P
CONECT      C2     3 N3   N2   N1
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C2   C4
CONECT      N2     3 C2   HN2 HN2A
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   SE   C5
CONECT      SE     2 C6   HSE
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HSE    1 SE
END   
HET    SDG             37
HETNAM     SDG 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu
HETNAM   2 SDG ranosyl)-9H-purine-6-selenol
FORMUL      SDG    C10 H14 N5 O6 P1 Se1

RESIDUE   SDK     84
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O10  N20
CONECT      O10    1 C9
CONECT      C11    4 C12  C16  N20  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C15  H13
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C13 H151 H152 H153
CONECT      C16    3 C11  O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  HN8
CONECT      C19    4 N18  C21 H191 H192
CONECT      N20    3 C9   C11  HN2
CONECT      C21    3 C19  O22  C41
CONECT      O22    1 C21
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C29
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      C29    4 C26  O30 H291 H292
CONECT      O30    2 C29  C31
CONECT      C31    3 O30  O32  N42
CONECT      O32    1 C31
CONECT      C33    4 C34  C38  N42  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36  C37  H35
CONECT      C36    4 C35 H361 H362 H363
CONECT      C37    4 C35 H371 H372 H373
CONECT      C38    3 C33  O39  N40
CONECT      O39    1 C38
CONECT      N40    3 C38  C41  HN4
CONECT      C41    4 C21  N40 H411 H412
CONECT      N42    3 C31  C33  HN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      HN8    1 N18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN2    1 N20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HN4    1 N40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HN     1 N42
END   
HET    SDK             84
HETSYN     SDK SYMMETRIC DIACYLAMINOETHYL KETONE
HETNAM     SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-
HETNAM   2 SDK PROPANONE
FORMUL      SDK    C31 H42 N4 O7

RESIDUE   SDN     35
CONECT      O4     2 C11  HO4
CONECT      C11    3 O4   C12  C10
CONECT      C12    3 C11  C13  C7
CONECT      C13    3 C12  O5   C14
CONECT      O5     1 C13
CONECT      C14    3 C13  C15  C5
CONECT      C15    3 C14  O3   C16
CONECT      O3     2 C15  C3
CONECT      C16    4 C15 H161 H162 H163
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C12  C8   C6
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C14  C6   C4
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 O3   C4   C2   H3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      HO4    1 O4
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 O1
END   
HET    SDN             35
HETSYN     SDN 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3
HETSYN   2 SDN -c]-pyran-3-(S)-acetic acid
HETNAM     SDN [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g
HETNAM   2 SDN ]isochromen-3-yl]acetic acid
FORMUL      SDN    C16 H14 O5

RESIDUE   SDP     31
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C31    4 C32  O1  H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C41    4 C42  O2  H411 H412
CONECT      C42    4 C41 H421 H422 H423
CONECT      O1     2 C31  P
CONECT      O2     2 C41  P
CONECT      O3     1 P
CONECT      P      4 OG   O1   O2   O3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      HXT    1 OXT
END   
HET    SDP             31
HETNAM     SDP 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID
FORMUL      SDP    C7 H16 N1 O6 P1

RESIDUE   SDR     49
CONECT      CAR    3 OAC  CAB  NAP
CONECT      OAC    1 CAR
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      NAP    3 CAR  CAW HNAP
CONECT      CAW    4 NAP  CAU  CAO  HAW
CONECT      CAU    3 CAW  OAF  N
CONECT      OAF    1 CAU
CONECT      CAO    4 CAW  CAS  HAO HAOA
CONECT      CAS    3 CAO  OAD  OAG
CONECT      OAD    1 CAS
CONECT      OAG    2 CAS HOAG
CONECT      C      3 O    CA   OXT
CONECT      N      3 CAU  CA   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAM  HB   HBA
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAI    4 CAA  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CB   CAL  HAM HAMA
CONECT      OXT    2 C    HXT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAP    1 NAP
CONECT      HAW    1 CAW
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HOAG    1 OAG
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HXT    1 OXT
END   
HET    SDR             49
HETNAM     SDR (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid
FORMUL      SDR    C15 H26 N2 O6

RESIDUE   SDS     43
CONECT      S      4 O1S  O2S  O3S  O4
CONECT      O1S    1 S
CONECT      O2S    2 S    C1
CONECT      O3S    2 S    H3S
CONECT      O4     1 S
CONECT      C1     4 O2S  C12 H1C1 H1C2
CONECT      C2     4 C3  H2C1 H2C2 H2C3
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C1   C11 H121 H122
CONECT      H3S    1 O3S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    SDS             43
HETNAM     SDS DODECYL SULFATE
FORMUL      SDS    C12 H26 O4 S1

RESIDUE   SDT     47
CONECT      OAD    1 CAP
CONECT      CAP    3 OAD  CAI  CAW
CONECT      CAI    4 CAP  CAL  HAI HAIA
CONECT      CAL    4 CAI  CAV  HAL HALA
CONECT      CAV    4 CAL  CAW  CAU  HAV
CONECT      CAW    4 CAP  CAV  CAB  CAN
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAN    4 CAW  CAJ  HAN HANA
CONECT      CAJ    4 CAN  CAO  HAJ HAJA
CONECT      CAU    4 CAV  CAO  CAM  HAU
CONECT      CAO    3 CAJ  CAU  OAC
CONECT      OAC    1 CAO
CONECT      CAM    4 CAU  CAK  HAM HAMA
CONECT      CAK    4 CAM  CAT  HAK HAKA
CONECT      CAT    3 CAK  CAS  CAQ
CONECT      CAS    3 CAT  OAF  CAR
CONECT      OAF    2 CAS HOAF
CONECT      CAR    3 CAS  OAE  CAH
CONECT      OAE    2 CAR HOAE
CONECT      CAH    3 CAR  CAG  HAH
CONECT      CAG    3 CAH  CAQ  HAG
CONECT      CAQ    3 CAT  CAG  CAA
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAV    1 CAV
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAU    1 CAU
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HOAF    1 OAF
CONECT     HOAE    1 OAE
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    SDT             47
HETSYN     SDT 3,4-dhsa
HETNAM     SDT 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-d
HETNAM   2 SDT ione
FORMUL      SDT    C19 H24 O4

RESIDUE   SDX    106
CONECT      C2     3 C3   O2   C1
CONECT      O51    2 C50 HO51
CONECT      C50    3 O51  O52  C40
CONECT      O52    1 C50
CONECT      C40    4 C50  C20  H40 H40A
CONECT      C20    4 C40  C30  O20  C3
CONECT      C30    3 C20  O32  O31
CONECT      O32    1 C30
CONECT      O31    2 C30 HO31
CONECT      O20    2 C20 HO20
CONECT      C3     4 C2   C20  H3   H3A
CONECT      O2     1 C2
CONECT      C1     4 C2   CP2  H1   H1A
CONECT      CP2    4 C1   CP3  HP2 HP2A
CONECT      CP3    4 CP2  NP4  HP3 HP3A
CONECT      NP4    3 CP3  CP5 HNP4
CONECT      CP5    3 NP4  OP5  CP6
CONECT      OP5    1 CP5
CONECT      CP6    4 CP5  CP7  HP6 HP6A
CONECT      CP7    4 CP6  NP8  HP7 HP7A
CONECT      NP8    3 CP7  CP9 HNP8
CONECT      CP9    4 NP8  OP9  CQ0  HP9
CONECT      OP9    2 CP9 HOP9
CONECT      CQ0    4 CP9  OQ0  CQ1  HQ0
CONECT      OQ0    2 CQ0 HOQ0
CONECT      CQ1    4 CQ0  CQ3  CQ4  CQ2
CONECT      CQ3    4 CQ1  HQ3 HQ3A HQ3B
CONECT      CQ4    4 CQ1  HQ4 HQ4A HQ4B
CONECT      CQ2    4 CQ1  OA6  HQ2 HQ2A
CONECT      OA6    2 CQ2  PA2
CONECT      PA2    4 OA6  OA4  OA5  OA3
CONECT      OA4    2 PA2 HOA4
CONECT      OA5    1 PA2
CONECT      OA3    2 PA2  PA1
CONECT      PA1    4 OA3  OA1  OA2  OB5
CONECT      OA1    1 PA1
CONECT      OA2    2 PA1 HOA2
CONECT      OB5    2 PA1  CB5
CONECT      CB5    4 OB5  CB4  HB5 HB5A
CONECT      CB4    4 CB5  CB3  OB4  HB4
CONECT      CB3    4 CB4  OB3  CB2  HB3
CONECT      OB3    2 CB3  PB3
CONECT      PB3    4 OB3  OA8  OA9  OA7
CONECT      OA8    1 PB3
CONECT      OA9    2 PB3 HOA9
CONECT      OA7    2 PB3 HOA7
CONECT      OB4    2 CB4  CB1
CONECT      CB1    4 OB4  CB2  NA9  HB1
CONECT      CB2    4 CB3  CB1  OB2  HB2
CONECT      OB2    2 CB2 HOB2
CONECT      NA9    3 CB1  CA4  CA8
CONECT      CA4    3 NA9  CA5  NA3
CONECT      CA5    3 CA4  NA7  CA6
CONECT      NA7    2 CA5  CA8
CONECT      CA8    3 NA9  NA7  HA8
CONECT      NA3    2 CA4  CA2
CONECT      CA2    3 NA3  NA1  HA2
CONECT      NA1    2 CA2  CA6
CONECT      CA6    3 CA5  NA1  NA6
CONECT      NA6    3 CA6 HNA6 HNAA
CONECT     HO51    1 O51
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HO31    1 O31
CONECT     HO20    1 O20
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HP2    1 CP2
CONECT     HP2A    1 CP2
CONECT      HP3    1 CP3
CONECT     HP3A    1 CP3
CONECT     HNP4    1 NP4
CONECT      HP6    1 CP6
CONECT     HP6A    1 CP6
CONECT      HP7    1 CP7
CONECT     HP7A    1 CP7
CONECT     HNP8    1 NP8
CONECT      HP9    1 CP9
CONECT     HOP9    1 OP9
CONECT      HQ0    1 CQ0
CONECT     HOQ0    1 OQ0
CONECT      HQ3    1 CQ3
CONECT     HQ3A    1 CQ3
CONECT     HQ3B    1 CQ3
CONECT      HQ4    1 CQ4
CONECT     HQ4A    1 CQ4
CONECT     HQ4B    1 CQ4
CONECT      HQ2    1 CQ2
CONECT     HQ2A    1 CQ2
xxCONECT     HOA4    1 OA4
xxCONECT     HOA2    1 OA2
CONECT      HB5    1 CB5
CONECT     HB5A    1 CB5
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
xxCONECT     HOA9    1 OA9
xxCONECT     HOA7    1 OA7
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT     HOB2    1 OB2
CONECT      HA8    1 CA8
CONECT      HA2    1 CA2
CONECT     HNA6    1 NA6
CONECT     HNAA    1 NA6
END   
HET    SDX            106
HETNAM     SDX s-citryldethia Coenzyme A
FORMUL      SDX    C28 H46 N7 O22 P3

RESIDUE   SDZ     62
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N2
CONECT      N2     3 C6   C7   C9
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     4 C7   N3   H81  H82
CONECT      N3     3 C8   C10  C11
CONECT      C9     4 N2   C10  H91  H92
CONECT      C10    4 N3   C9  H101 H102
CONECT      C11    4 N3   C12 H111 H112
CONECT      C12    4 C11  O1   C13  H12
CONECT      O1     2 C12  HO1
CONECT      C13    4 C12  O2  H131 H132
CONECT      O2     2 C13  C14
CONECT      C14    3 O2   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17  C21  C25  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C20  C24 H251 H252
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      HO1    1 O1
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
END   
HET    SDZ             62
HETNAM     SDZ 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRI
HETNAM   2 SDZ DYL)-PIPERAZINE
FORMUL      SDZ    C24 H33 N3 O2

RESIDUE    SE      1
END   
HET    SE               1
HETNAM     SE  SELENIUM ATOM
FORMUL      SE     Se1

RESIDUE   SE0     52
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   C8
CONECT      OXT    2 C    HXT
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H2   H2A
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3   H3' H3'A
CONECT      C4     3 C3   C4'  N5
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    1 C4'
CONECT      O4B    2 C4' HO4B
CONECT      N5     2 C4   C6
CONECT      C6     4 S1   N5   C7   H6
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 OG   C7   O9
CONECT      O9     1 C8
CONECT      N10    3 C7   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14  H13 H13A
CONECT      C14    4 C13  C15  S19  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  S19  H17 H17A
CONECT      S19    2 C14  C17
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HO4B    1 O4B
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
END   
HET    SE0             52
HETNAM     SE0 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{
HETNAM   2 SE0 [(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-meth
HETNAM   3 SE0 ylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      SE0    C17 H23 N3 O7 S2

RESIDUE   SE2     18
CONECT      O8     1 C8
CONECT      C8     3 O8   O1   C7
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   C10  C4
CONECT      C10    3 C11  C1   H10
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C7   H5
CONECT      C7     3 C8   C5   O11
CONECT      O11    2 C7   H11
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H11    1 O11
END   
HET    SE2             18
HETNAM     SE2 3-HYDROXY-2H-CHROMEN-2-ONE
FORMUL      SE2    C9 H6 O3

RESIDUE   SE4      5
CONECT      SE     4 O1   O2   O3   O4
CONECT      O1     1 SE
CONECT      O2     1 SE
CONECT      O3     1 SE
CONECT      O4     1 SE
END   
HET    SE4              5
HETNAM     SE4 SELENATE ION
FORMUL      SE4    O4 Se1 2-

RESIDUE   SE5     29
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   C5   C12
CONECT      C5     4 C4   C6   H3   H4
CONECT      C6     4 C5   C7   H5   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   C13  H7
CONECT      C9     3 C7   C10  H8
CONECT      C10    3 C9   C11  H9
CONECT      C11    3 C10  CL1  C13
CONECT      C12    3 C4   N1   H10
CONECT      CL1    1 C11
CONECT      C13    3 C8   C11  H11
CONECT      N1     3 C2   C12  H12
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C8
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C12
CONECT      H11    1 C13
CONECT      H12    1 N1
END   
HET    SE5             29
HETNAM     SE5 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
FORMUL      SE5    C13 H12 Cl1 N1 O2

RESIDUE   SE8     55
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N21  H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   O22
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   C23  O26
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   N10  O27
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    3 N13  C15  O28
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  O29
CONECT      C18    3 C17  O30  O31
CONECT      O19    2 C1  HO19
CONECT      O20    1 C1
CONECT      N21    3 C2  HN21 HN2A
CONECT      O22    1 C5
CONECT      C23    3 C7   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23 HO25
CONECT      O26    2 C7  HO26
CONECT      O27    1 C9
CONECT      O28    1 C14
CONECT      O29    1 C17
CONECT      O30    1 C18
CONECT      O31    2 C18 HO31
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HO19    1 O19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT     HO25    1 O25
CONECT     HO26    1 O26
CONECT     HO31    1 O31
END   
HET    SE8             55
HETSYN     SE8 Staphyloferrin B
HETNAM     SE8 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-c
HETNAM   2 SE8 arboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-
HETNAM   3 SE8 dioxopentanoic acid
FORMUL      SE8    C16 H24 N4 O11

RESIDUE   SEA     11
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HG
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 SG
END   
HET    SEA             11
HETNAM     SEA THIOETHYLAMINE
FORMUL      SEA    C2 H7 N1 S1

RESIDUE   SEB     30
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   H    H2
CONECT      CI2    3 CH2  CJ   HI2
CONECT      CH2    3 CI2  CZ   HH2
CONECT      CJ     3 CI2  CI1  HJ
CONECT      CI1    3 CJ   CH1  HI1
CONECT      CH1    3 CI1  CZ   HH1
CONECT      CZ     3 CH2  CH1  CE
CONECT      CE     4 CZ   SD   HE3  HE2
CONECT      OD2    1 SD
CONECT      OD1    1 SD
CONECT      SD     4 CE   OD2  OD1  OG
CONECT      OG     2 SD   CB
CONECT      CB     4 OG   CA   HB3  HB2
CONECT      CA     4 C    N    CB   HA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HI2    1 CI2
CONECT      HH2    1 CH2
CONECT      HJ     1 CJ
CONECT      HI1    1 CI1
CONECT      HH1    1 CH1
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    SEB             30
HETNAM     SEB O-BENZYLSULFONYL-SERINE
FORMUL      SEB    C10 H13 N1 O5 S1

RESIDUE   SEC     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SEG  HB2  HB3
CONECT      SEG    3 CB   OD1  OD2
CONECT      OD1    1 SEG
CONECT      OD2    2 SEG  HD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 OD2
CONECT      HXT    1 OXT
END   
HET    SEC             16
HETNAM     SEC 2-AMINO-3-SELENINO-PROPIONIC ACID
FORMUL      SEC    C3 H7 N1 O4 Se1

RESIDUE   SEE     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   B
CONECT      B      4 OG   O1B  O2B  O3B
CONECT      O1B    2 B    H6
CONECT      O2B    2 B    H7
CONECT      O3B    2 B    H8
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      OXT    2 C    HXT
CONECT      H6     1 O1B
CONECT      H7     1 O2B
CONECT      H8     1 O3B
CONECT      HXT    1 OXT
END   
HET    SEE             20
HETNAM     SEE trihydroxy(L-serinato-kappaO~3~)borate(1-)
FORMUL      SEE    C3 H9 B1 N1 O6 1-

RESIDUE   SEF     64
CONECT      F      1 P1
CONECT      C1     4 P1   C2   H1   H1A
CONECT      O1     1 P1
CONECT      P1     4 F    C1   O1   O2
CONECT      C2     4 C1   C3   H2   H41
CONECT      O2     2 P1   C01
CONECT      C3     4 C2   C4   H3   H61
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C01    4 O2   C02  H01 H201
CONECT      N01    3 C12  C14 HN01
CONECT      O01    2 C10  C12
CONECT      C02    4 C01  H02 H02A  H24
CONECT      O02    1 C12
CONECT      C10    4 C9   O01  H10 H10A
CONECT      C12    3 N01  O01  O02
CONECT      C14    4 N01  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    2 C18  C20
CONECT      C20    2 C19  H20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H41    1 C2
CONECT      H3     1 C3
CONECT      H61    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H01    1 C01
CONECT     H201    1 C01
CONECT     HN01    1 N01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H24    1 C02
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
END   
HET    SEF             64
HETNAM     SEF ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosp
HETNAM   2 SEF honofluoridate
FORMUL      SEF    C20 H37 F1 N1 O4 P1

RESIDUE   SEG     14
CONECT      N      3 CA   H    H2
CONECT      OD     2 CB   HD
CONECT      CB     4 OD   CA   HB3  HB2
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HD     1 OD
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    SEG             14
HETNAM     SEG HYDROXYALANINE
FORMUL      SEG    C3 H7 N1 O3

RESIDUE   SEH     30
CONECT      C1     4 S1   C2  H1C1 H1C2
CONECT      S1     2 C1   C13
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      CB     4 CG   C13 HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C13    3 S1   CB   N17
CONECT      N17    2 C13  O18
CONECT      O18    2 N17  S19
CONECT      S19    4 O18  O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  H22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H22    1 O22
END   
HET    SEH             30
HETSYN     SEH ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
HETNAM     SEH S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE
FORMUL      SEH    C10 H13 N1 O4 S2

RESIDUE   SEI     81
CONECT      C2     4 C3   O1   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      C15    3 C22  N4   O16
CONECT      C19    3 C20  C27  C18
CONECT      C20    3 C19  C21 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C15  C21  C17
CONECT      C27    3 C19  N28  O81
CONECT      C30    4 C31  C35  C29 H301
CONECT      C31    4 C30 H311 H312 H313
CONECT      C35    4 C30 H351 H352 H353
CONECT      O1     2 C2   C6
CONECT      N4     3 C3   C15  C5
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      O16    1 C15
CONECT      C17    3 C22  C18 H171
CONECT      C18    3 C19  C17 H182
CONECT      N28    3 C27  C29 H281
CONECT      C29    4 C30  N28  C40 H291
CONECT      C40    3 C29  O42  N54
CONECT      O42    1 C40
CONECT      C44    4 C47  C52  N54 H441
CONECT      C45    4 C46  N54 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C44  C46 H471 H472
CONECT      C52    3 C44  N53  O58
CONECT      N53    3 C52  C59 H531
CONECT      N54    3 C40  C44  C45
CONECT      O58    1 C52
CONECT      C59    4 N53  C61  C71 H591
CONECT      C61    4 C59  C62  C66 H611
CONECT      C62    4 C61 H621 H622 H623
CONECT      C66    4 C61 H661 H662 H663
CONECT      C71    3 C59  C73  O74
CONECT      C73    4 C71  F75  F76  C77
CONECT      O74    1 C71
CONECT      F75    1 C73
CONECT      F76    1 C73
CONECT      C77    4 C73  F78  F79  F80
CONECT      F78    1 C77
CONECT      F79    1 C77
CONECT      F80    1 C77
CONECT      O81    1 C27
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H171    1 C17
CONECT     H182    1 C18
CONECT     H281    1 N28
CONECT     H291    1 C29
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H531    1 N53
CONECT     H591    1 C59
CONECT     H611    1 C61
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     H663    1 C66
END   
HET    SEI             81
HETSYN     SEI MDL 101,146
HETNAM     SEI 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-
HETNAM   2 SEI BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTA
HETNAM   3 SEI FLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE
FORMUL      SEI    C29 H37 F5 N4 O6

RESIDUE   SEK      3
CONECT      SE     1 C
CONECT      C      2 SE   N
CONECT      N      1 C
END   
HET    SEK              3
HETNAM     SEK SELENOCYANATE ION
FORMUL      SEK    C1 N1 Se1 1-

RESIDUE   SEL     15
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C      4 CA   OXT  H21  H22
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      H21    1 C
CONECT      H22    1 C
CONECT      HXT    1 OXT
END   
HET    SEL             15
HETSYN     SEL SERINOL
HETNAM     SEL 2-AMINO-1,3-PROPANEDIOL
FORMUL      SEL    C3 H9 N1 O2

RESIDUE   SEM     27
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   C'
CONECT      C'     4 OG   C1'  H'1  H'2
CONECT      C1'    3 C'   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H'1    1 C'
CONECT      H'2    1 C'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    SEM             27
HETSYN     SEM (2S)-2-azanyl-3-phenylmethoxy-propanoic acid
HETNAM     SEM O-benzyl-L-serine
FORMUL      SEM    C10 H13 N1 O3

RESIDUE   SEN     26
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   P
CONECT      P      4 OG   O2   O3   N1
CONECT      O2     2 P    HO2
CONECT      O3     1 P
CONECT      N1     3 P    C1   C2
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      C2     4 N1   H2   H2A  H2B
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
xxCONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HXT    1 OXT
END   
HET    SEN             26
HETNAM     SEN O-[N,N-dimethylphosphoramidate]-L-serine
FORMUL      SEN    C5 H13 N2 O5 P1

RESIDUE   SEO     10
CONECT      OB1    2 CB1  HO1
CONECT      CB1    4 OB1  CB  HB11 HB12
CONECT      CB     4 CB1  SG   HB1  HB2
CONECT      SG     2 CB   HS
CONECT      HO1    1 OB1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HS     1 SG
END   
HET    SEO             10
HETSYN     SEO 2-SULFHYDRYL-ETHANOL
HETNAM     SEO 2-MERCAPTOETHANOL
FORMUL      SEO    C2 H6 O1 S1

RESIDUE   SEP     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   P
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    SEP             19
HETSYN     SEP PHOSPHONOSERINE
HETNAM     SEP PHOSPHOSERINE
FORMUL      SEP    C3 H8 N1 O6 P1

RESIDUE   SER     14
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT      HXT    1 OXT
END   
HET    SER             14
HETNAM     SER SERINE
FORMUL      SER    C3 H7 N1 O3

RESIDUE   SES     31
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C25  H41  H42
CONECT      C11    4 C12 H111 H112 H113
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C24 H131 H132
CONECT      N21    2 C22  C25
CONECT      C22    3 N21  N22  SE1
CONECT      N22    3 C22 HN21 HN22
CONECT      SE1    2 C22  C24
CONECT      C24    3 C13  SE1  C25
CONECT      C25    3 C4   N21  C24
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN21    1 N22
CONECT     HN22    1 N22
END   
HET    SES             31
HETNAM     SES 4-butyl-5-propyl-1,3-selenazol-2-amine
FORMUL      SES    C10 H18 N2 Se1

RESIDUE   SET     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   HG
CONECT      NT     3 C   HNT1 HNT2
CONECT      C      3 CA   NT   O
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 OG
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    SET             15
HETNAM     SET AMINOSERINE
FORMUL      SET    C3 H8 N2 O2

RESIDUE   SEU     14
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   S3   H21  H22
CONECT      S3     2 C2   C4
CONECT      C4     3 S3   N5   N6
CONECT      N5     2 C4   HN5
CONECT      N6     3 C4  HN61 HN62
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HN5    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    SEU             14
HETNAM     SEU S-ETHYLISOTHIOUREA
FORMUL      SEU    C3 H8 N2 S1

RESIDUE   SEY      8
CONECT      SE     1 C
CONECT      C      3 SE   N2   N1
CONECT      N2     3 C    H2   H1
CONECT      N1     3 C    H3   H4
CONECT      H2     1 N2
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H1     1 N2
END   
HET    SEY              8
HETNAM     SEY selenourea
FORMUL      SEY    C1 H4 N2 Se1

RESIDUE   SF1     43
CONECT      CAJ    3 CAF  CAU  HAJ
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAG  HAD
CONECT      CAG    3 CAD  CAK  HAG
CONECT      CAK    3 CAG  CAU  HAK
CONECT      CAU    3 CAJ  CAK  CAQ
CONECT      CAQ    4 CAU  NBA HAQ1 HAQ2
CONECT      NBA    3 CAQ  CAX  CAZ
CONECT      CAX    3 NBA  CAS  CAW
CONECT      CAS    3 CAX  OAB  OAA
CONECT      OAB    2 CAS HOAB
CONECT      OAA    1 CAS
CONECT      CAZ    3 NBA  CAO  CAY
CONECT      CAO    3 CAZ  CAN  HAO
CONECT      CAN    3 CAO  CAT  HAN
CONECT      CAT    3 CAN CLAC  CAP
CONECT     CLAC    1 CAT
CONECT      CAP    3 CAT  CAY  HAP
CONECT      CAY    3 CAZ  CAP  CAW
CONECT      CAW    3 CAX  CAY  SAR
CONECT      SAR    2 CAW  CAV
CONECT      CAV    3 SAR  CAL  CAM
CONECT      CAL    3 CAV  CAH  HAL
CONECT      CAH    3 CAL  CAE  HAH
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAI    3 CAE  CAM  HAI
CONECT      CAM    3 CAV  CAI  HAM
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HOAB    1 OAB
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
END   
HET    SF1             43
HETSYN     SF1 SR145
HETNAM     SF1 1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC
HETNAM   2 SF1  ACID
FORMUL      SF1    C22 H16 Cl1 N1 O2 S1

RESIDUE   SF2     47
CONECT      CAA    4 OAR HAA1 HAA2 HAA3
CONECT      OAR    2 CAA  CAW
CONECT      CAW    3 OAR  CAO  CAJ
CONECT      CAO    3 CAW  CAV  HAO
CONECT      CAJ    3 CAW  CAH  HAJ
CONECT      CAH    3 CAJ  CAI  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAV    3 CAO  CAI  CAQ
CONECT      CAQ    4 CAV  NBC HAQ1 HAQ2
CONECT      NBC    3 CAQ  CAZ  CBB
CONECT      CAZ    3 NBC  CAT  CAY
CONECT      CAT    3 CAZ  OAB  OAC
CONECT      OAB    2 CAT HOAB
CONECT      OAC    1 CAT
CONECT      CBB    3 NBC  CAN  CBA
CONECT      CAN    3 CBB  CAM  HAN
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAU    3 CAM CLAD  CAP
CONECT     CLAD    1 CAU
CONECT      CAP    3 CAU  CBA  HAP
CONECT      CBA    3 CBB  CAP  CAY
CONECT      CAY    3 CAZ  CBA  SAS
CONECT      SAS    2 CAY  CAX
CONECT      CAX    3 SAS  CAK  CAL
CONECT      CAK    3 CAX  CAF  HAK
CONECT      CAF    3 CAK  CAE  HAF
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAG    3 CAE  CAL  HAG
CONECT      CAL    3 CAX  CAG  HAL
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HOAB    1 OAB
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
END   
HET    SF2             47
HETSYN     SF2 SF147
HETNAM     SF2 5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2
HETNAM   2 SF2 -CARBOXYLIC ACID
FORMUL      SF2    C23 H18 Cl1 N1 O3 S1

RESIDUE   SF3      7
CONECT      FE1    3 S1   S2   S3
CONECT      FE3    2 S1   S3
CONECT      FE4    2 S2   S3
CONECT      FE7    1 S2
CONECT      S1     2 FE1  FE3
CONECT      S2     3 FE1  FE4  FE7
CONECT      S3     3 FE1  FE3  FE4
END   
HET    SF3              7
HETNAM     SF3 FE4-S3 CLUSTER
FORMUL      SF3    Fe4 S3

RESIDUE   SF4      8
CONECT      FE1    3 S2   S3   S4
CONECT      FE2    3 S1   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 FE2  FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 FE1  FE2  FE4
CONECT      S4     3 FE1  FE2  FE3
END   
HET    SF4              8
HETNAM     SF4 IRON/SULFUR CLUSTER
FORMUL      SF4    Fe4 S4

RESIDUE   SF8     57
CONECT      C1     3 C2   O17  O18
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   O19  C20
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   N6   O23
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   C24  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   N11  H10 H10A
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 N11  C13  O27
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C28  O29
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  O32  O33
CONECT      O17    1 C1
CONECT      O18    2 C1  HO18
CONECT      O19    2 C3  HO19
CONECT      C20    3 C3   O21  O22
CONECT      O21    1 C20
CONECT      O22    2 C20 HO22
CONECT      O23    1 C5
CONECT      C24    3 C7   O25  O26
CONECT      O25    2 C24 HO25
CONECT      O26    1 C24
CONECT      O27    1 C12
CONECT      C28    3 C14  O30  O31
CONECT      O29    2 C14 HO29
CONECT      O30    1 C28
CONECT      O31    2 C28 HO31
CONECT      O32    1 C16
CONECT      O33    2 C16 HO33
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO18    1 O18
CONECT     HO19    1 O19
CONECT     HO22    1 O22
CONECT     HO25    1 O25
CONECT     HO29    1 O29
CONECT     HO31    1 O31
CONECT     HO33    1 O33
END   
HET    SF8             57
HETSYN     SF8 Staphyloferrin A
HETNAM     SF8 (2R)-2-(2-{[(1R)-1-carboxy-4-{[(3S)-3,4-dicarboxy-3-hyd
HETNAM   2 SF8 roxybutanoyl]amino}butyl]amino}-2-oxoethyl)-2-hydroxybu
HETNAM   3 SF8 tanedioic acid
FORMUL      SF8    C17 H24 N2 O14

RESIDUE   SFA    169
CONECT      O77    1 C41
CONECT      C41    3 O77  C40  N42
CONECT      C40    4 C41  C43  C39  H40
CONECT      C43    4 C40  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C39    4 C40  C38 H391 H392
CONECT      N42    3 C41  C37  H42
CONECT      C37    4 N42  O76  C38  C36
CONECT      O76    2 C37  C33
CONECT      C38    4 C39  C37  C45  H38
CONECT      C45    4 C38 H451 H452 H453
CONECT      C36    4 C37  C46  C35  H36
CONECT      C46    4 C36 H461 H462 H463
CONECT      C35    4 C36  O75  C34  H35
CONECT      O75    2 C35  H75
CONECT      C34    4 C35  C47  C33  H34
CONECT      C47    4 C34 H471 H472 H473
CONECT      C33    4 O76  C34  C32  H33
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  O74  C30  H31
CONECT      O74    2 C31  H74
CONECT      C30    4 C31  C48  C29  H30
CONECT      C48    4 C30 H481 H482 H483
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C49  C23
CONECT      C49    4 C24 H491 H492 H493
CONECT      C23    4 C24  O65  C22  H23
CONECT      O65    2 C23  C1
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  O73  C16  H17
CONECT      O73    2 C17  H73
CONECT      C16    4 C17  C50  C15  H16
CONECT      C50    4 C16 H501 H502 H503
CONECT      C15    4 C16  O72  C14  H15
CONECT      O72    2 C15  H72
CONECT      C14    4 C15  C51  C13  H14
CONECT      C51    4 C14  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  O71
CONECT      C54    4 C53 H541 H542 H543
CONECT      O71    1 C53
CONECT      C13    3 C14  O70  N12
CONECT      O70    1 C13
CONECT      N12    3 C13  C11  H12
CONECT      C11    4 N12  C55  C10  H11
CONECT      C55    4 C11  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      C10    3 C11  O69  N9
CONECT      O69    1 C10
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C58  C7   H8
CONECT      C58    4 C8   C59 H581 H582
CONECT      C59    3 C58  C60  C64
CONECT      C60    3 C59  C61  H60
CONECT      C61    3 C60  O68  C62
CONECT      O68    2 C61  H68
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C59  C63  H64
CONECT      C7     3 C8   O67  N6
CONECT      O67    1 C7
CONECT      N6     3 C7   N65  C5
CONECT      N65    3 N6   C2   H65
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41 H42A
CONECT      C3     4 C4   C2  H31A  H32
CONECT      C2     4 N65  C3   C1   H2
CONECT      C1     3 O65  C2   O66
CONECT      O66    1 C1
CONECT      H40    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H42    1 N42
CONECT      H38    1 C38
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H36    1 C36
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H35    1 C35
CONECT      H75    1 O75
CONECT      H34    1 C34
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H33    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H74    1 O74
CONECT      H30    1 C30
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H73    1 O73
CONECT      H16    1 C16
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H15    1 C15
CONECT      H72    1 O72
CONECT      H14    1 C14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT      H12    1 N12
CONECT      H11    1 C11
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H60    1 C60
CONECT      H68    1 O68
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 N65
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
END   
HET    SFA            169
HETSYN     SFA (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(1E,3E,7S,8S
HETSYN   2 SFA )-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ETHYL-4-HYDROXY-3,5,11-T
HETSYN   3 SFA RIMETHYL-8-OXO-1-OXA-7-AZASPIRO[5.5]UNDEC-2-YL]-8-HYDRO
HETSYN   4 SFA XY-1,7-DIMETHYLNONA-1,3-DIENYL}-10,12-DIHYDROXY-3-(3-HY
HETSYN   5 SFA DROXYBENZYL)-6-ISOPROPYL-11-METHYL-9-(3-OXOBUTYL)-19-OX
HETSYN   6 SFA A-1,4,7,25-TETRAAZABICYCLO[19.3.1]PENTACOSA-13,15-DIENE
HETSYN   7 SFA -2,5,8,20-TETRONE
HETNAM     SFA SANGLIFEHRIN A
FORMUL      SFA    C60 H91 N5 O13

RESIDUE   SFB     64
CONECT      N1A    2 C2A  C6A
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      C1C    4 N1D  C2C  O4C  H1C
CONECT      N1D    3 C1C  C2D  C6D
CONECT      C1S    4 C3C  SAS  H1S H1SA
CONECT      O1S    1 SAS
CONECT      C2A    3 N1A  N3A  H2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C2D    3 N1D  O2D  N3D
CONECT      O2D    1 C2D
CONECT      O2S    1 SAS
CONECT      N3A    2 C2A  C4A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    4 C1S  C2C  C4C  H3C
CONECT      N3D    3 C2D  C4D HN3D
CONECT      N3S    3 C5B  SAS HN3S
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      C4D    3 N3D  O4D  C5D
CONECT      O4D    1 C4D
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C5B    3 N3S  C4B  O5B
CONECT      O5B    1 C5B
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 C5C HO5C
CONECT      C5D    3 C4D  C6D  H5D
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      C6D    3 N1D  C5D  H6D
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H8A
CONECT      N9A    3 C1B  C4A  C8A
CONECT      SAS    4 C1S  O1S  O2S  N3S
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3C    1 C3C
CONECT     HN3D    1 N3D
CONECT     HN3S    1 N3S
CONECT      H4B    1 C4B
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT     HO5C    1 O5C
CONECT      H5D    1 C5D
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6D    1 C6D
CONECT      H8A    1 C8A
END   
HET    SFB             64
HETNAM     SFB (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5
HETNAM   2 SFB -(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)O
HETNAM   3 SFB XOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARB
HETNAM   4 SFB OXAMIDE
FORMUL      SFB    C20 H24 N8 O11 S1

RESIDUE   SFC    115
CONECT      O7A    2 P3B  HO7
CONECT      P3B    4 O7A  O9A  O8A  O3B
CONECT      O9A    1 P3B
CONECT      O8A    2 P3B  HO8
CONECT      O3B    2 P3B  C3B
CONECT      C3B    4 O3B  C2B  C4B  H3'
CONECT      C2B    4 C3B  O2B  C1B  H2'
CONECT      O2B    2 C2B  H7
CONECT      C1B    4 C2B  N9A  O4B  H1'
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H11
CONECT      N3A    2 C4A  C2A
CONECT      N7A    3 C5A  C8A  HN7
CONECT      C8A    3 N9A  N7A  H9
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CCP    4 O6A  CBP  H41  H42
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CDP    4 CBP H11X  H12  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  OAP  C9P  H1
CONECT      OAP    2 CAP  H3
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C1
CONECT      C1     3 S1P  O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C13  C3   H2
CONECT      C13    4 C2  H131 H132 H133
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C8   H4
CONECT      C8     3 C4   C7   H8
CONECT      C7     3 C8   C6   C9
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C3   C6   H5
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C12  C11  H10
CONECT      C12    4 C10 H121 H122 H123
CONECT      C11    4 C10 H111 H112 H113
xxCONECT      HO7    1 O7A
xxCONECT      HO8    1 O8A
CONECT      H3'    1 C3B
CONECT      H2'    1 C2B
CONECT      H7     1 O2B
CONECT      H1'    1 C1B
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H11    1 C2A
CONECT      HN7    1 N7A
CONECT      H9     1 C8A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H41    1 CCP
CONECT      H42    1 CCP
CONECT     H11X    1 CDP
CONECT      H12    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H1     1 CAP
CONECT      H3     1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H2     1 C2
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    SFC            115
HETSYN     SFC [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYL
HETSYN   2 SFC PROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLC
HETSYN   3 SFC ARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSP
HETSYN   4 SFC HORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLA
HETSYN   5 SFC N-3-YL]OXYPHOSPHONIC ACID
HETNAM     SFC (S)-IBUPROFENOYL-COENZYME A
FORMUL      SFC    C34 H53 N7 O17 P3 S1 1+

RESIDUE   SFD     92
CONECT      O2     2 S    HO2
CONECT      C4A    3 N9A  N3A  C5M
CONECT      N10    3 C0F  C9F  C1R
CONECT      C0F    3 N10  N1F  C5F
CONECT      N1F    2 C0F  C2F
CONECT      C2F    3 N1F  O2F  N3F
CONECT      O2F    1 C2F
CONECT      N3F    3 C2F  C4F  H3F
CONECT      C4F    3 N3F  O4F  C5F
CONECT      O4F    1 C4F
CONECT      C5F    4 C0F  C4F  N5F  H5F
CONECT      N5F    3 C5F  C6F  S
CONECT      C6F    3 N5F  C9F  CBF
CONECT      C9F    3 N10  C6F  C1F
CONECT      C1F    3 C9F  C8F  H1F
CONECT      C8F    3 C1F  C3F  C7F
CONECT      C3F    4 C8F H3F1 H3F2 H3F3
CONECT      C7F    3 C8F  CBF  CAF
CONECT      CBF    3 C6F  C7F  HBF
CONECT      CAF    4 C7F HAF1 HAF2 HAF3
CONECT      C1R    4 N10  C2R H1R1 H1R2
CONECT      C2R    4 C1R  O2R  C3R  H2R
CONECT      O2R    2 C2R  H1
CONECT      C3R    4 C2R  O3R  C4R  H3R
CONECT      O3R    2 C3R  H2
CONECT      C4R    4 C3R  O4R  C5R  H4R
CONECT      O4R    2 C4R  H3
CONECT      C5R    4 C4R  O5R H5R1 H5R2
CONECT      O5R    2 C5R  PF
CONECT      PF     4 O5R  OP1  OP2  OP
CONECT      OP1    2 PF   HP1
CONECT      OP2    1 PF
CONECT      OP     2 PF   PA
CONECT      PA     4 OP   OP3  OP4  O0R
CONECT      OP3    2 PA   HP3
CONECT      OP4    1 PA
CONECT      O0R    2 PA   C0R
CONECT      C0R    4 O0R  C9R H0R1 H0R2
CONECT      C9R    4 C0R  O9R  C8R  H9R
CONECT      O9R    2 C9R  C6R
CONECT      C6R    4 O9R  N9A  C7R  H6R
CONECT      N9A    3 C4A  C6R  C8A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N9   C5M
CONECT      N9     3 C6A HN91 HN92
CONECT      C5M    3 C4A  C6A  N7A
CONECT      N7A    2 C5M  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      C7R    4 C6R  O7R  C8R  H7R
CONECT      O7R    2 C7R  H4
CONECT      C8R    4 C9R  C7R  O8R  H8R
CONECT      O8R    2 C8R  H5
CONECT      S      4 O2   N5F  O1   O3
CONECT      O1     1 S
CONECT      O3     1 S
CONECT      HO2    1 O2
CONECT      H3F    1 N3F
CONECT      H5F    1 C5F
CONECT      H1F    1 C1F
CONECT     H3F1    1 C3F
CONECT     H3F2    1 C3F
CONECT     H3F3    1 C3F
CONECT      HBF    1 CBF
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     H1R1    1 C1R
CONECT     H1R2    1 C1R
CONECT      H2R    1 C2R
CONECT      H1     1 O2R
CONECT      H3R    1 C3R
CONECT      H2     1 O3R
CONECT      H4R    1 C4R
CONECT      H3     1 O4R
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
xxCONECT      HP1    1 OP1
xxCONECT      HP3    1 OP3
CONECT     H0R1    1 C0R
CONECT     H0R2    1 C0R
CONECT      H9R    1 C9R
CONECT      H6R    1 C6R
CONECT      H2A    1 C2A
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT      H8A    1 C8A
CONECT      H7R    1 C7R
CONECT      H4     1 O7R
CONECT      H8R    1 C8R
CONECT      H5     1 O8R
END   
HET    SFD             92
HETSYN     SFD N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
HETNAM     SFD (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMI
HETNAM   2 SFD NO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)ME
HETNAM   3 SFD THOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,
HETNAM   4 SFD 3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-T
HETNAM   5 SFD ETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID
FORMUL      SFD    C27 H35 N9 O18 P2 S1

RESIDUE   SFE     23
CONECT      N      3 CB   HN1  HN2
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD2    3 CE2  CG   HD2
CONECT      CD1    3 CE1  CG   HD1
CONECT      CA     4 C    CB  HA1C HA2C
CONECT      C      3 O    OXT  CA
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 N    CA   CG   HB
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
END   
HET    SFE             23
HETSYN     SFE S-BETA-PHENYLALANINE
HETNAM     SFE (3S)-3-amino-3-phenylpropanoic acid
FORMUL      SFE    C9 H11 N1 O2

RESIDUE   SFG     50
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   C5'  HD
CONECT      NE     3 CD  HNE1 HNE2
CONECT      C5'    4 CD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD     1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SFG             50
HETSYN     SFG ADENOSYL-ORNITHINE
HETNAM     SFG SINEFUNGIN
FORMUL      SFG    C15 H23 N7 O5

RESIDUE   SFI     41
CONECT      F      1 C11
CONECT      S      2 C19  C20
CONECT      C1     3 C2   C3   C6
CONECT      O1     2 C14  HO1
CONECT      C2     3 C1   C4   C7
CONECT      O2     1 C14
CONECT      C3     3 C1   C5   C10
CONECT      C4     3 C2   C5   C8
CONECT      C5     3 C3   C4   C9
CONECT      C6     4 C1   C14  H6   H6A
CONECT      C7     3 C2   C11  H7
CONECT      C8     3 C4   C12  H8
CONECT      C9     3 C5   C13  H9
CONECT      C10    4 C3   H10 H10A H10B
CONECT      C11    3 F    C7   C12
CONECT      C12    3 C8   C11  H12
CONECT      C13    3 C9   C15  C16
CONECT      C14    3 O1   O2   C6
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C13  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 S    C17  C18
CONECT      C20    4 S    H20 H20A H20B
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    SFI             41
HETSYN     SFI sulindac sulfide
HETNAM     SFI 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl
HETNAM   2 SFI )methylidene]inden-1-yl]ethanoic acid
FORMUL      SFI    C20 H17 F1 O2 S1

RESIDUE   SFK     40
CONECT      CAR    4 CAQ  H1   H2   H3
CONECT      CAQ    4 CAR  CAS  CAP  H4
CONECT      CAS    4 CAQ  H5   H6   H7
CONECT      CAP    4 CAQ  CAO  H8   H9
CONECT      CAO    4 CAP  CAM  H10  H11
CONECT      CAM    3 CAO  OAN  N
CONECT      OAN    1 CAM
CONECT      N      3 CAM  CA   H12
CONECT      CA     4 N    C    CB   H13
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H14
CONECT      CB     4 CA   CG   H15  H16
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H17
CONECT      CE1    3 CD1  CZ   H18
CONECT      CZ     3 CE1  CE2  H19
CONECT      CE2    3 CZ   CD2  H20
CONECT      CD2    3 CG   CE2  H21
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAS
CONECT      H6     1 CAS
CONECT      H7     1 CAS
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAO
CONECT      H11    1 CAO
CONECT      H12    1 N
CONECT      H13    1 CA
CONECT      H14    1 OXT
CONECT      H15    1 CB
CONECT      H16    1 CB
CONECT      H17    1 CD1
CONECT      H18    1 CE1
CONECT      H19    1 CZ
CONECT      H20    1 CE2
CONECT      H21    1 CD2
END   
HET    SFK             40
HETNAM     SFK N-(4-methylpentanoyl)-L-phenylalanine
FORMUL      SFK    C15 H21 N1 O3

RESIDUE   SFM    109
CONECT      C54    4 C53 H541 H542 H543
CONECT      C53    3 C54  O71  C52
CONECT      O71    1 C53
CONECT      C52    4 C53  C51 H521 H522
CONECT      C51    4 C52  C14 H511 H512
CONECT      C14    4 C51  C13  C15  H14
CONECT      C13    3 C14  O70  N12
CONECT      O70    1 C13
CONECT      N12    3 C13  C11  H12
CONECT      C11    4 N12  C55  C10  H11
CONECT      C55    4 C11  C56  C57  H55
CONECT      C56    4 C55 H561 H562 H563
CONECT      C57    4 C55 H571 H572 H573
CONECT      C10    3 C11  N9   O69
CONECT      N9     3 C10  C8   HN9
CONECT      C8     4 N9   C58  C7   H8
CONECT      C58    4 C8   C59 H581 H582
CONECT      C59    3 C58  C64  C60
CONECT      C64    3 C59  C63  H64
CONECT      C63    3 C64  C62  H63
CONECT      C62    3 C63  C61  H62
CONECT      C61    3 C62  O68  C60
CONECT      O68    2 C61  H68
CONECT      C60    3 C59  C61  H60
CONECT      C7     3 C8   O67  N6
CONECT      O67    1 C7
CONECT      N6     3 C7   C5   N65
CONECT      C5     4 N6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   N65  C1   H2
CONECT      N65    3 N6   C2   H65
CONECT      C1     3 C2   O66  O65
CONECT      O66    1 C1
CONECT      O65    2 C1   C23
CONECT      C23    4 O65  C22  C24  H23
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  O73  C16  H17
CONECT      O73    2 C17  H73
CONECT      C16    4 C17  C50  C15  H16
CONECT      C50    4 C16 H501 H502 H503
CONECT      C15    4 C14  C16  O72  H15
CONECT      O72    2 C15  H72
CONECT      C24    3 C23  C49  C25
CONECT      C49    4 C24 H491 H492 H493
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  O78 H261 H262
CONECT      O78    2 C26  H78
CONECT      O69    1 C10
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H14    1 C14
CONECT      H12    1 N12
CONECT      H11    1 C11
CONECT      H55    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      HN9    1 N9
CONECT      H8     1 C8
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H64    1 C64
CONECT      H63    1 C63
CONECT      H62    1 C62
CONECT      H68    1 O68
CONECT      H60    1 C60
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H65    1 N65
CONECT      H23    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H73    1 O73
CONECT      H16    1 C16
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H15    1 C15
CONECT      H72    1 O72
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H78    1 O78
END   
HET    SFM            109
HETSYN     SFM ANALOGUE OF MACROLIDE FROM DEGRADED SANGLIFEHRIN A
HETNAM     SFM (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROX
HETNAM   2 SFM Y-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPEN
HETNAM   3 SFM YL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,
HETNAM   4 SFM 25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,
HETNAM   5 SFM 20-TETRAONE
FORMUL      SFM    C39 H56 N4 O10

RESIDUE   SFN      5
CONECT      S      4 O1   O2   O3   HS1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      HS1    1 S
END   
HET    SFN              5
HETNAM     SFN SULFONATE GROUP
FORMUL      SFN    H1 O3 S1 1-

RESIDUE   SFO      7
CONECT      S      4 O1   O2   O3   HS1
CONECT      O1     1 S
CONECT      O2     2 S    HO2
CONECT      O3     2 S    HO3
CONECT      HO3    1 O3
CONECT      HS1    1 S
CONECT      HO2    1 O2
END   
HET    SFO              7
HETNAM     SFO SULFONIC ACID
FORMUL      SFO    H3 O3 S1

RESIDUE   SFP     98
CONECT      C1     3 C2   C2C  H1
CONECT      C2     3 C1   C2A  H2
CONECT      C2A    3 C2   N2B  CA
CONECT      N2B    3 C2A  C2C  H2B
CONECT      C2C    3 C1   N2B  CD
CONECT      CA     3 C2A  C4C  C28
CONECT      C4C    3 CA   C3   N4B
CONECT      C3     3 C4C  C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   N4B  CB
CONECT      N4B    2 C4C  C4A
CONECT      CB     3 C4A  C6C  C20
CONECT      C6C    3 CB   C5   N6B
CONECT      C5     3 C6C  C6   H5
CONECT      C6     3 C5   C6A  H6
CONECT      C6A    3 C6   N6B  CC
CONECT      N6B    3 C6C  C6A  H6B
CONECT      CC     3 C6A  C8C  C12
CONECT      C8C    3 CC   C7   N8B
CONECT      C7     3 C8C  C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C8   N8B  CD
CONECT      N8B    2 C8C  C8A
CONECT      CD     3 C2C  C8A  C24
CONECT      C9     3 C10  C14  S1
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  H15
CONECT      C12    3 CC   C11  C13
CONECT      C13    3 C12  C14  H9
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C16  C20  H17
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  S2
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 CB   C15  C19
CONECT      C21    3 C22  C26  S3
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 CD   C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C28  C32  H27
CONECT      C28    3 CA   C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  S4
CONECT      C32    3 C27  C31  H32
CONECT      S1     4 C9   O2   O3   O4
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      O4     2 S1   HO4
CONECT      S2     4 C17  O5   O6   O7
CONECT      O5     1 S2
CONECT      O6     2 S2   HO6
CONECT      O7     2 S2   HO7
CONECT      S3     4 C21  O8   O9   O10
CONECT      O8     1 S3
CONECT      O9     2 S3   HO9
CONECT      O10    2 S3   H10
CONECT      S4     4 C31  O11  O12  O13
CONECT      O11    2 S4   H11
CONECT      O12    1 S4
CONECT      O13    2 S4   H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2B    1 N2B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6B    1 N6B
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C10
CONECT      H15    1 C11
CONECT      H9     1 C13
CONECT      H14    1 C14
CONECT      H17    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HO9    1 O9
CONECT      H10    1 O10
CONECT      H11    1 O11
CONECT      H13    1 O13
END   
HET    SFP             98
HETNAM     SFP 5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHIN
HETNAM   2 SFP E
FORMUL      SFP    C44 H34 N4 O12 S4 4-

RESIDUE   SFR     37
CONECT      O72    2 C7  HO72
CONECT      C7     3 O72  C6   O71
CONECT      C6     4 C7   C5   C61  H6
CONECT      N4     3 C5   C3   HN4
CONECT      C5     4 C6   N4   S1   H5
CONECT      C3     3 N4   C2   C31
CONECT      C2     3 C3   S1   C14
CONECT      S1     2 C5   C2
CONECT      C31    3 C3   O32  O31
CONECT      O71    1 C7
CONECT      C61    4 C6   O62  C62  H61
CONECT      O62    2 C61 HO62
CONECT      C62    4 C61  H62 H62A H62B
CONECT      C14    4 C2   C15  O18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  O18  H17 H17A
CONECT      O18    2 C14  C17
CONECT      O32    1 C31
CONECT      O31    2 C31 HO31
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H61    1 C61
CONECT     HO62    1 O62
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     H62B    1 C62
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO72    1 O72
CONECT     HO31    1 O31
END   
HET    SFR             37
HETNAM     SFR (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-tetr
HETNAM   2 SFR ahydrofuran-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic
HETNAM   3 SFR  acid
FORMUL      SFR    C12 H17 N1 O6 S1

RESIDUE   SFT    155
CONECT      C42    4 C32 H2'1 H2'2 H2'3
CONECT      C32    4 C42  C22 H2A1 H2A2
CONECT      C22    4 C32  CCA H2B1 H2B2
CONECT      CCA    4 C22  C02 H2C1 H2C2
CONECT      C02    4 CCA  C91 H2D1 H2D2
CONECT      C91    4 C02  C81 H1'1 H1'2
CONECT      C81    4 C91  C71 H1A1 H1A2
CONECT      C71    4 C81  C61 H1B1 H1B2
CONECT      C61    4 C71  C51 H1C1 H1C2
CONECT      C51    4 C61  C41 H1D1 H1D2
CONECT      C41    4 C51  C31 H1E1 H1E2
CONECT      C31    4 C41  C21 H1F1 H1F2
CONECT      C21    4 C31  CBA H1G1 H1G2
CONECT      CBA    4 C21  C01 H1H1 H1H2
CONECT      C01    4 CBA  C9' H1I1 H1I2
CONECT      C9'    4 C01  C8' H9'1 H9'2
CONECT      C8'    4 C9'  C7' H8'1 H8'2
CONECT      C7'    4 C8'  C6' H7'1 H7'2
CONECT      C6'    4 C7'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3' H4'1 H4'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C1'    3 C2'  O1'  N1
CONECT      O1'    1 C1'
CONECT      N1     3 C1'  C2   H1
CONECT      C2     4 N1   C1   C3   H2
CONECT      C1     4 C2   O1   HA1  HB2
CONECT      O1     2 C1   C1B
CONECT      C1B    4 O1   C2B  O5'  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B  HB
CONECT      O5'    2 C1B  C5B
CONECT      C5B    4 O5'  C6B  C4B  H5'
CONECT      C6B    4 C5B  O6' H6A1 H6A2
CONECT      O6'    2 C6B  H6'
CONECT      C4B    4 C5B  O4'  C3B  H4'
CONECT      O4'    2 C4B  HC
CONECT      C3B    4 C2B  C4B  O3'  H3'
CONECT      O3'    2 C3B  S
CONECT      S      4 O3'  O3S  O1S  O2S
CONECT      O3S    1 S
CONECT      O1S    2 S    H1S
CONECT      O2S    1 S
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HD
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H2'1    1 C42
CONECT     H2'2    1 C42
CONECT     H2'3    1 C42
CONECT     H2A1    1 C32
CONECT     H2A2    1 C32
CONECT     H2B1    1 C22
CONECT     H2B2    1 C22
CONECT     H2C1    1 CCA
CONECT     H2C2    1 CCA
CONECT     H2D1    1 C02
CONECT     H2D2    1 C02
CONECT     H1'1    1 C91
CONECT     H1'2    1 C91
CONECT     H1A1    1 C81
CONECT     H1A2    1 C81
CONECT     H1B1    1 C71
CONECT     H1B2    1 C71
CONECT     H1C1    1 C61
CONECT     H1C2    1 C61
CONECT     H1D1    1 C51
CONECT     H1D2    1 C51
CONECT     H1E1    1 C41
CONECT     H1E2    1 C41
CONECT     H1F1    1 C31
CONECT     H1F2    1 C31
CONECT     H1G1    1 C21
CONECT     H1G2    1 C21
CONECT     H1H1    1 CBA
CONECT     H1H2    1 CBA
CONECT     H1I1    1 C01
CONECT     H1I2    1 C01
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H1     1 N1
CONECT      H2     1 C2
CONECT      HA1    1 C1
CONECT      HB2    1 C1
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT      HB     1 O2B
CONECT      H5'    1 C5B
CONECT     H6A1    1 C6B
CONECT     H6A2    1 C6B
CONECT      H6'    1 O6'
CONECT      H4'    1 C4B
CONECT      HC     1 O4'
CONECT      H3'    1 C3B
CONECT      H1S    1 O1S
CONECT      H3     1 C3
CONECT      HD     1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SFT            155
HETSYN     SFT SULFATIDE
HETNAM     SFT SULFOGALACTOCERAMIDE
FORMUL      SFT    C48 H93 N1 O12 S1

RESIDUE   SFU     26
CONECT      C1     4 C2   O5   SE   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H61C H62C H63C
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      CM     4 SE   HM1  HM2  HM3
CONECT      SE     2 C1   CM
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
END   
HET    SFU             26
HETSYN     SFU METHYL 1-SELENO-ALPHA-L-FUCOPYRANOSIDE
HETNAM     SFU METHYL 6-DEOXY-1-SELENO-ALPHA-L-GALACTOPYRANOSIDE
FORMUL      SFU    C7 H14 O4 Se1

RESIDUE   SFX     40
CONECT      F15    1 C12
CONECT      C12    4 F15  F13  F14  C9
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      C9     3 C12  C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C11  O5
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C9   C11  H10
CONECT      O5     2 C6   C3
CONECT      C3     4 O5   C2   C16  H3
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N4   H1   H1A
CONECT      N4     3 C1   C22 H171
CONECT      C22    4 N4   H22 H22A H181
CONECT      C16    3 C3   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H171    1 N4
CONECT     H181    1 C22
END   
HET    SFX             40
HETSYN     SFX Fluoxetine
HETNAM     SFX (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]pr
HETNAM   2 SFX opan-1-amine
FORMUL      SFX    C17 H18 F3 N1 O1

RESIDUE   SFY     28
CONECT      OAB    1 SAQ
CONECT      SAQ    4 OAB  OAC  CAP  NAM
CONECT      OAC    1 SAQ
CONECT      CAP    3 SAQ  CAJ  CAK
CONECT      CAJ    3 CAP  CAH  H1
CONECT      CAH    3 CAJ  CAN  H2
CONECT      CAN    3 CAH  NAA  CAI
CONECT      NAA    3 CAN  H3   H4
CONECT      CAI    3 CAN  CAK  H5
CONECT      CAK    3 CAP  CAI  H6
CONECT      NAM    3 SAQ  CAO  H7
CONECT      CAO    3 NAM  CAG  NAL
CONECT      CAG    3 CAO  CAE  H8
CONECT      CAE    3 CAG  CAD  H9
CONECT      CAD    3 CAE  CAF  H10
CONECT      CAF    3 CAD  NAL  H11
CONECT      NAL    2 CAO  CAF
CONECT      H1     1 CAJ
CONECT      H2     1 CAH
CONECT      H3     1 NAA
CONECT      H4     1 NAA
CONECT      H5     1 CAI
CONECT      H6     1 CAK
CONECT      H7     1 NAM
CONECT      H8     1 CAG
CONECT      H9     1 CAE
CONECT      H10    1 CAD
CONECT      H11    1 CAF
END   
HET    SFY             28
HETSYN     SFY Sulfapyridine
HETNAM     SFY 4-amino-N-(pyridin-2-yl)benzenesulfonamide
FORMUL      SFY    C11 H11 N3 O2 S1

RESIDUE   SG1     30
CONECT      S1     4 C2   N17  O18  O19
CONECT      C2     3 S1   C3   C16
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N6   C12
CONECT      N6     3 C5   C7   C11
CONECT      C7     3 N6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 N6   C10 H111 H112
CONECT      C12    3 C5   N13  C16
CONECT      N13    3 C12  O14  O15
CONECT      O14    1 N13
CONECT      O15    1 N13
CONECT      C16    3 C2   C12 H161
CONECT      N17    3 S1  H171 H172
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H161    1 C16
CONECT     H171    1 N17
CONECT     H172    1 N17
END   
HET    SG1             30
HETNAM     SG1 3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE
FORMUL      SG1    C10 H11 N3 O5 S1

RESIDUE   SG2     23
CONECT      S1     4 C2   N12  O13  O14
CONECT      C2     3 S1   C3   C11
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   N    C10
CONECT      N      3 C5   C6   S7
CONECT      C6     4 N    H61  H62  H63
CONECT      S7     2 N    C8
CONECT      C8     3 S7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C5   C8   C11
CONECT      C11    3 C2   C10 H111
CONECT      N12    3 S1  H121 H122
CONECT      O13    1 S1
CONECT      O14    1 S1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT     H111    1 C11
CONECT     H121    1 N12
CONECT     H122    1 N12
END   
HET    SG2             23
HETNAM     SG2 1-METHYL-3-OXO-1,3-DIHYDRO-BENZO[C]ISOTHIAZOLE-5-SULFON
HETNAM   2 SG2 IC ACID AMIDE
FORMUL      SG2    C8 H8 N2 O3 S2

RESIDUE   SG3     25
CONECT      O3     2 P    H3
CONECT      P      4 O3   O4   O2   C5
CONECT      O4     2 P    H4
CONECT      O2     1 P
CONECT      C5     3 P    C6  H5C2
CONECT      C6     3 C5   C7  H6C2
CONECT      C7     4 C6   O13  C8   H7
CONECT      O13    2 C7   H13
CONECT      C8     4 C7   C12  F11  C9
CONECT      C12    4 C8  H121 H122 H123
CONECT      F11    1 C8
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   H10
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT     H5C2    1 C5
CONECT     H6C2    1 C6
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 O10
END   
HET    SG3             25
HETNAM     SG3 [(1E,3R,4S)-4-FLUORO-3,5-DIHYDROXY-4-METHYLPENT-1-EN-1-
HETNAM   2 SG3 YL]PHOSPHONIC ACID
FORMUL      SG3    C6 H12 F1 O5 P1

RESIDUE   SG4     39
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CAY
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAX
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   SAI
CONECT      OAB    1 SAI
CONECT      NAH    3 SAI HNAH HNAA
CONECT      SAI    4 O6   OAB  NAH  OAQ
CONECT      OAQ    1 SAI
CONECT      OAW    1 CAX
CONECT      CAX    3 O4   OAW  CBA
CONECT      CAY    3 O3   OAZ  CBB
CONECT      OAZ    1 CAY
CONECT      CBA    4 CAX  HBA HBAA HBAB
CONECT      CBB    4 CAY  HBB HBBA HBBB
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HNAH    1 NAH
CONECT     HNAA    1 NAH
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
END   
HET    SG4             39
HETNAM     SG4 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-glucopyranose
FORMUL      SG4    C10 H17 N1 O10 S1

RESIDUE   SG5     53
CONECT      C1     4 O5   C2   O1A  H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   C3   O2A  H2
CONECT      C3     4 C2   C4   O3A  H3
CONECT      C4     4 C3   C5   O4A  H4
CONECT      C5     4 O5   C4   C5A  H5
CONECT      O1A    2 C1  HO1A
CONECT      O2A    2 C2   C2B
CONECT      C2B    3 O2A  O2C  C2D
CONECT      O2C    1 C2B
CONECT      C2D    4 C2B  C2E  H2D H2DA
CONECT      C2E    4 C2D  H2E H2EA H2EB
CONECT      O3A    2 C3   C3B
CONECT      C3B    3 O3A  O3C  C3D
CONECT      O3C    1 C3B
CONECT      C3D    4 C3B  C3E  H3D H3DA
CONECT      C3E    4 C3D  H3E H3EA H3EB
CONECT      O4A    2 C4   C4B
CONECT      C4B    3 O4A  O4C  C4D
CONECT      O4C    1 C4B
CONECT      C4D    4 C4B  C4E  H4D H4DA
CONECT      C4E    4 C4D  H4E H4EA H4EB
CONECT      C5A    4 C5   O5B  H5A H5AA
CONECT      O5B    2 C5A  S5C
CONECT      S5C    4 O5B  O5D  O5E  N5F
CONECT      O5D    1 S5C
CONECT      O5E    1 S5C
CONECT      N5F    3 S5C HN5F HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO1A    1 O1A
CONECT      H2D    1 C2D
CONECT     H2DA    1 C2D
CONECT      H2E    1 C2E
CONECT     H2EA    1 C2E
CONECT     H2EB    1 C2E
CONECT      H3D    1 C3D
CONECT     H3DA    1 C3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT     H3EB    1 C3E
CONECT      H4D    1 C4D
CONECT     H4DA    1 C4D
CONECT      H4E    1 C4E
CONECT     H4EA    1 C4E
CONECT     H4EB    1 C4E
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN5F    1 N5F
CONECT     HN5A    1 N5F
END   
HET    SG5             53
HETNAM     SG5 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyrano
HETNAM   2 SG5 se
FORMUL      SG5    C15 H25 N1 O11 S1

RESIDUE   SG6     34
CONECT      C1     4 O5   C2   O1A  H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   C3   O2A  H2
CONECT      C3     4 C2   C4   O3A  H3
CONECT      C4     4 C3   C5   O4A  H4
CONECT      C5     4 O5   C4   C5A  H5
CONECT      O1A    2 C1  HO1A
CONECT      O2A    2 C2  HO2A
CONECT      O3A    2 C3  HO3A
CONECT      O4A    2 C4   C4C
CONECT      C4B    4 C4C  H4B H4BA H4BB
CONECT      C4C    3 O4A  C4B  O4D
CONECT      O4D    1 C4C
CONECT      C5A    4 C5   O5B  H5A H5AA
CONECT      O5B    2 C5A  S5C
CONECT      S5C    4 O5B  O5D  O5E  N5F
CONECT      O5D    1 S5C
CONECT      O5E    1 S5C
CONECT      N5F    3 S5C HN5F HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT     HO3A    1 O3A
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN5F    1 N5F
CONECT     HN5A    1 N5F
END   
HET    SG6             34
HETNAM     SG6 4-O-acetyl-6-O-sulfamoyl-alpha-D-galactopyranose
FORMUL      SG6    C8 H15 N1 O9 S1

RESIDUE   SG7     39
CONECT      C1     4 O5   C2   O1A  H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   C3   O2A  H2
CONECT      C3     4 C2   C4   O3A  H3
CONECT      C4     4 C3   C5   O4A  H4
CONECT      C5     4 O5   C4   C5A  H5
CONECT      O1A    2 C1  HO1A
CONECT      O2A    2 C2  HO2A
CONECT      O3A    2 C3   C3B
CONECT      C3B    3 O3A  C3C  O3D
CONECT      C3C    4 C3B  H3C H3CA H3CB
CONECT      O3D    1 C3B
CONECT      O4A    2 C4   C4C
CONECT      C4B    4 C4C  H4B H4BA H4BB
CONECT      C4C    3 O4A  C4B  O4D
CONECT      O4D    1 C4C
CONECT      C5A    4 C5   O5B  H5A H5AA
CONECT      O5B    2 C5A  S5C
CONECT      S5C    4 O5B  O5D  O5E  N5F
CONECT      O5D    1 S5C
CONECT      O5E    1 S5C
CONECT      N5F    3 S5C HN5F HN5A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO1A    1 O1A
CONECT     HO2A    1 O2A
CONECT      H3C    1 C3C
CONECT     H3CA    1 C3C
CONECT     H3CB    1 C3C
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT     H4BB    1 C4B
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     HN5F    1 N5F
CONECT     HN5A    1 N5F
END   
HET    SG7             39
HETNAM     SG7 3,4-di-O-acetyl-6-O-sulfamoyl-alpha-D-mannopyranose
FORMUL      SG7    C10 H17 N1 O10 S1

RESIDUE   SGA     28
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   S
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S      4 O3   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O3S    2 S   HOS3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HOS3    1 O3S
END   
HET    SGA             28
HETNAM     SGA O3-SULFONYLGALACTOSE
FORMUL      SGA    C6 H12 O9 S1

RESIDUE   SGB     30
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   C1   O2
CONECT      C1     4 P1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C2
CONECT      C2     4 O2   C4   C3   H2
CONECT      C4     4 C2  H4C1 H4C2 H4C3
CONECT      C3     4 C2  H3C1 H3C2 H3C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      H2     1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
END   
HET    SGB             30
HETNAM     SGB O-[(S)-METHYL(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGB    C7 H16 N1 O5 P1

RESIDUE   SGC     24
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H1O
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H2O
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H1O    1 O1
CONECT      H2     1 C2
CONECT      H2O    1 O2
CONECT      H3     1 C3
CONECT      H3O    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H4S    1 S4
END   
HET    SGC             24
HETNAM     SGC 4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE
FORMUL      SGC    C6 H12 O5 S1

RESIDUE   SGE     40
CONECT      NAA    3 CAC  CAG  CAY
CONECT      CAB    3 CAF  CAG  CAH
CONECT      CAC    3 NAA  CAD  CAE
CONECT      CAD    3 CAC  CAF  CAM
CONECT      CAE    3 CAC  CAI  CAJ
CONECT      CAF    3 CAB  CAD  CAO
CONECT      CAG    4 NAA  CAB  HAG HAGA
CONECT      CAH    3 CAB  CAP  OAQ
CONECT      CAI    3 CAE  CAK  HAI
CONECT      CAJ    3 CAE  CAN  CAW
CONECT      CAK    3 CAI  CAL  OAR
CONECT      CAL    3 CAK  CAN  OAS
CONECT      CAM    3 CAD  CAW  HAM
CONECT      CAN    3 CAJ  CAL  HAN
CONECT      CAO    3 CAF  CAX  HAO
CONECT      CAP    3 CAH  OAT  CAX
CONECT      OAQ    2 CAH  CAU
CONECT      OAR    2 CAK  CAV
CONECT      OAS    2 CAL  CAV
CONECT      OAT    2 CAP  CAU
CONECT      CAU    4 OAQ  OAT  HAU HAUA
CONECT      CAV    4 OAR  OAS  HAV HAVA
CONECT      CAW    3 CAJ  CAM  HAW
CONECT      CAX    3 CAO  CAP  HAX
CONECT      CAY    4 NAA  HAY HAYA HAYB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
END   
HET    SGE             40
HETNAM     SGE 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dio
HETNAM   2 SGE xolo[4,5-i]phenanthridine
FORMUL      SGE    C20 H15 N1 O4

RESIDUE   SGF     83
CONECT      C17    4 C16  H1   H2   H3
CONECT      C16    4 C17  C15  H4   H5
CONECT      C15    4 C16  C14  H6   H7
CONECT      C14    4 C15  C13  H8   H9
CONECT      C13    4 C14  C12  H10  H11
CONECT      C12    4 C13  C11  H12  H13
CONECT      C11    4 C12  C10  H14  H15
CONECT      C10    4 C11  C9   H16  H17
CONECT      C9     4 C10  C8   H18  H19
CONECT      C8     4 C9   C7   H20  H21
CONECT      C7     4 C8   C6   H22  H23
CONECT      C6     4 C7   C5   H24  H25
CONECT      C5     4 C6   C4   H26  H27
CONECT      C4     3 C5   C3   H28
CONECT      C3     3 C4   C2   H29
CONECT      C2     4 C3   O1   C1   H30
CONECT      O1     2 C2   H31
CONECT      C1     4 C2   C    N    H32
CONECT      C      4 C1   O    H33  H34
CONECT      O      2 C    C43
CONECT      C43    4 O    C44  O6   H35
CONECT      C44    4 C43  O3   C45  H36
CONECT      O3     2 C44  H37
CONECT      O6     2 C43  C47
CONECT      C47    4 O6   C48  C46  H38
CONECT      C48    4 C47  O7   H39  H40
CONECT      O7     2 C48  H41
CONECT      C46    4 C47  O5   C45  H42
CONECT      O5     2 C46  H43
CONECT      C45    4 C44  C46  O4   H44
CONECT      O4     2 C45  S
CONECT      S      4 O4   O10  O9   O8
CONECT      O10    1 S
CONECT      O9     1 S
CONECT      O8     2 S    H48
CONECT      N      3 C1   H45  H46
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C15
CONECT      H7     1 C15
CONECT      H8     1 C14
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C9
CONECT      H19    1 C9
CONECT      H20    1 C8
CONECT      H21    1 C8
CONECT      H22    1 C7
CONECT      H23    1 C7
CONECT      H24    1 C6
CONECT      H25    1 C6
CONECT      H26    1 C5
CONECT      H27    1 C5
CONECT      H28    1 C4
CONECT      H29    1 C3
CONECT      H30    1 C2
CONECT      H31    1 O1
CONECT      H32    1 C1
CONECT      H33    1 C
CONECT      H34    1 C
CONECT      H35    1 C43
CONECT      H36    1 C44
CONECT      H37    1 O3
CONECT      H38    1 C47
CONECT      H39    1 C48
CONECT      H40    1 C48
CONECT      H41    1 O7
CONECT      H42    1 C46
CONECT      H43    1 O5
CONECT      H44    1 C45
CONECT      H45    1 N
CONECT      H46    1 N
CONECT      H48    1 O8
END   
HET    SGF             83
HETSYN     SGF Sphingosine-1-galactoside-3-sulfate
HETNAM     SGF (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 3-O-sulfo
HETNAM   2 SGF -beta-D-galactopyranoside
FORMUL      SGF    C24 H47 N1 O10 S1

RESIDUE   SGI     23
CONECT      O      1 C
CONECT      C      3 O    N    CA
CONECT      N      3 C    HN1  HN2
CONECT      CA     4 C    CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    SGI             23
HETNAM     SGI 3-(4-hydroxyphenyl)propanamide
FORMUL      SGI    C9 H11 N1 O2

RESIDUE   SGL     15
CONECT      C1     4 S1   C2   H11  H12
CONECT      S1     2 C1   O4
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      O4     2 S1   HO4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    SGL             15
HETNAM     SGL 1-HYDROXY-1-THIO-GLYCEROL
FORMUL      SGL    C3 H8 O3 S1

RESIDUE   SGM     14
CONECT      C1     4 C2   S1   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   H31  H32
CONECT      O3     2 C3   HO3
CONECT      S1     2 C1   HS1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO3    1 O3
CONECT      HS1    1 S1
END   
HET    SGM             14
HETNAM     SGM MONOTHIOGLYCEROL
FORMUL      SGM    C3 H8 O2 S1

RESIDUE   SGN     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N      3 C2   S1   HN
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   S2
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O3S    2 S1  HOS3
CONECT      S2     4 O6   O4S  O5S  O6S
CONECT      O4S    1 S2
CONECT      O5S    1 S2
CONECT      O6S    2 S2  HOS6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT     HOS3    1 O3S
CONECT     HOS6    1 O6S
END   
HET    SGN             33
HETNAM     SGN N,O6-DISULFO-GLUCOSAMINE
FORMUL      SGN    C6 H13 N1 O11 S2

RESIDUE   SGP     35
CONECT      P      4 S1P  O1P  O3'  O2'
CONECT      S1P    1 P
CONECT      O1P    2 P   HOP1
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 P    C2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP1    1 O1P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    SGP             35
HETNAM     SGP GUANOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
FORMUL      SGP    C10 H12 N5 O6 P1 S1

RESIDUE   SGR     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      N4     3 P1  H4N1 H4N2
CONECT      P1     4 OG   N4   O5   O2
CONECT      O5     1 P1
CONECT      O2     2 P1   C3
CONECT      C3     4 O2  H3C1 H3C2 H3C3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      HXT    1 OXT
CONECT      H1     1 CA
CONECT      H2     1 N
END   
HET    SGR             23
HETNAM     SGR O-[(R)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGR    C4 H11 N2 O5 P1

RESIDUE   SGS     49
CONECT      O5     2 C1   C5
CONECT      C1     4 O5   O1   C2   H18
CONECT      O1     2 C1   C13
CONECT      C13    3 O1   O32  C21
CONECT      O32    1 C13
CONECT      C21    3 C13  C25  H1
CONECT      C25    3 C21  C26  H2
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H3
CONECT      C28    3 C27  O5A  C29
CONECT      O5A    2 C28  C7
CONECT      C7     4 O5A  H7   H6   H5
CONECT      C29    3 C28  O35  C30
CONECT      O35    2 C29  H9
CONECT      C30    3 C29  O37  C31
CONECT      O37    2 C30  C38
CONECT      C38    4 O37  H10  H11  H12
CONECT      C31    3 C26  C30  H4
CONECT      C2     4 C1   O13  C3   H17
CONECT      O13    2 C2   H22
CONECT      C3     4 C2   O3   C4   H16
CONECT      O3     2 C3   H20
CONECT      C4     4 C3   O4   C5   H15
CONECT      O4     2 C4   H19
CONECT      C5     4 O5   C4   C6   H31
CONECT      C6     4 C5   O6   H32  H33
CONECT      O6     2 C6   H34
CONECT      H18    1 C1
CONECT      H1     1 C21
CONECT      H2     1 C25
CONECT      H3     1 C27
CONECT      H7     1 C7
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H9     1 O35
CONECT      H10    1 C38
CONECT      H11    1 C38
CONECT      H12    1 C38
CONECT      H4     1 C31
CONECT      H17    1 C2
CONECT      H22    1 O13
CONECT      H16    1 C3
CONECT      H20    1 O3
CONECT      H15    1 C4
CONECT      H19    1 O4
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C6
CONECT      H34    1 O6
END   
HET    SGS             49
HETSYN     SGS 1-O-SINAPOYL-BETA-D-GLUCOSE
HETNAM     SGS (E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYD
HETNAM   2 SGS ROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHE
HETNAM   3 SGS NYL)ACRYLATE
FORMUL      SGS    C17 H22 O10

RESIDUE   SGV     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      C7     3 C5   C8   C10
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    3 C7   N11  O12
CONECT      N11    3 C10 HN11 HN1A
CONECT      O12    1 C10
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    SGV             37
HETSYN     SGV 4-amino-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimid
HETSYN   2 SGV ine-5-carboxamide
HETNAM     SGV SANGIVAMYCIN
FORMUL      SGV    C12 H15 N5 O5

RESIDUE   SGX     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   H1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG   HA1  HB2
CONECT      OG     2 CB   P2
CONECT      O1     1 P2
CONECT      P2     4 OG   O1   N3   O2
CONECT      N3     3 P2  H3N1 H3N2
CONECT      O2     2 P2   C1
CONECT      C1     4 O2  H1C1 H1C2 H1C3
CONECT      OXT    2 C    HA
CONECT      H      1 N
CONECT      HA1    1 CB
CONECT      HB2    1 CB
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT      HA     1 OXT
CONECT      H1     1 CA
CONECT      H2     1 N
END   
HET    SGX             23
HETNAM     SGX O-[(S)-AMINO(METHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SGX    C4 H11 N2 O5 P1

RESIDUE   SH1     67
CONECT      C1     4 C2   S1  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 C3   C6   H4
CONECT      C5     3 C3   C7   H5
CONECT      C6     3 C4   C8   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C6   C7   H8
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C9   H1
CONECT      C9     4 N1   C10  C11  H9
CONECT      C10    4 C9   O3  H101 H102
CONECT      O3     2 C10  H3
CONECT      C11    3 C9   O4   N2
CONECT      O4     1 C11
CONECT      N2     3 C11  C12  H2
CONECT      C12    4 N2   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  O5   N3
CONECT      O5     1 C14
CONECT      N3     3 C14  C15  HA
CONECT      C15    4 N3   C16  C20  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N4  H181 H182
CONECT      N4     2 C18  C19
CONECT      C19    3 N4   N5   N6
CONECT      N5     3 C19 H5N1 H5N2
CONECT      N6     3 C19 H6N1 H6N2
CONECT      C20    4 C15  O6  H201 H202
CONECT      O6     2 C20  HB
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H3     1 O3
CONECT      H2     1 N2
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      HA     1 N3
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HB     1 O6
END   
HET    SH1             67
HETNAM     SH1 N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINO
HETNAM   2 SH1 METHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE
FORMUL      SH1    C20 H34 N6 O6 S1

RESIDUE   SH4     42
CONECT      O1     1 P1
CONECT      P1     4 O1   O2   O3   C9
CONECT      O2     1 P1
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      C9     4 P1   C10  H91  H92
CONECT      C10    3 C9   C11  C17
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N1   C16
CONECT      N1     3 C13  C14  HN1
CONECT      C14    3 N1   O4   C15
CONECT      O4     1 C14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    3 C13  C17  H16
CONECT      C17    3 C10  C16  H17
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN1    1 N1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    SH4             42
HETSYN     SH4 (1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
HETNAM     SH4 (1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE
FORMUL      SH4    C17 H19 N1 O4 P1 1-

RESIDUE   SHA     18
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      C7     3 C1   O7   N8
CONECT      O7     1 C7
CONECT      N8     3 C7   O9   HN8
CONECT      O9     2 N8   HO9
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO6    1 O6
CONECT      HN8    1 N8
CONECT      HO9    1 O9
END   
HET    SHA             18
HETNAM     SHA SALICYLHYDROXAMIC ACID
FORMUL      SHA    C7 H7 N1 O3

RESIDUE   SHB     26
CONECT      C1     4 C2   O5   O7   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      O4     2 C4   HO4
CONECT      C5     4 C6   O5   C4   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      O6A    1 C6
CONECT      O6B    2 C6   CH3
CONECT      CH3    4 O6B  HH3 HH3A HH3B
CONECT      O5     2 C1   C5
CONECT      C4     4 C3   O4   C5   H4
CONECT      O3     2 C3   HO3
CONECT      O2     2 C2   HO2
CONECT      O7     2 C1   H12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      HO2    1 O2
CONECT      H12    1 O7
END   
HET    SHB             26
HETNAM     SHB methyl beta-D-galactopyranuronate
FORMUL      SHB    C7 H12 O7

RESIDUE   SHC     32
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     4 SG   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HXT    1 OXT
END   
HET    SHC             32
HETNAM     SHC S-HEXYLCYSTEINE
FORMUL      SHC    C9 H19 N1 O2 S1

RESIDUE   SHD     24
CONECT      C1     4 C2   O4   H11  O6
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   O2  H111
CONECT      C4     4 C3   C5   O3   H4
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   O5   H16  H26
CONECT      O1     2 C2   H12
CONECT      O2     2 C3   HO3
CONECT      O3     2 C4   HO4
CONECT      O4     2 C1   C5
CONECT      O5     2 C6   HO6
CONECT      H11    1 C1
CONECT      O6     2 C1  H121
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      HO3    1 O2
CONECT      HO4    1 O3
CONECT      HO6    1 O5
CONECT     H111    1 C3
CONECT      H12    1 O1
CONECT     H121    1 O6
END   
HET    SHD             24
HETNAM     SHD alpha-D-altropyranose
FORMUL      SHD    C6 H12 O6

RESIDUE   SHF     16
CONECT      C4     3 C5   C3   O4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     3 C2   O1   OH1
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT      OH1    2 C1   HO1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HO1    1 OH1
END   
HET    SHF             16
HETSYN     SHF LEVULINIC ACID
HETNAM     SHF LAEVULINIC ACID
FORMUL      SHF    C5 H8 O3

RESIDUE   SHG     23
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O1     2 C1   H11
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H11    1 O1
END   
HET    SHG             23
HETNAM     SHG 2-deoxy-2-fluoro-beta-D-glucopyranose
FORMUL      SHG    C6 H11 F1 O5

RESIDUE   SHH     39
CONECT      O1     2 N1   HO1
CONECT      O2     1 C1
CONECT      N1     3 O1   C1   HN1
CONECT      C1     3 O2   N1   C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   O3   N2
CONECT      O3     1 C8
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
END   
HET    SHH             39
HETSYN     SHH SAHA
HETNAM     SHH OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
FORMUL      SHH    C14 H20 N2 O3

RESIDUE   SHI     20
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C5     3 O1   C4   HC5
CONECT      C4     3 C5   C3   C41
CONECT      C3     3 N2   C4   O31
CONECT      O31    2 C3   H31
CONECT      C41    4 C4   C42 H411 H412
CONECT      C42    4 C41  N1   C43 HC42
CONECT      N1     3 C42 HN11 HN12
CONECT      C43    3 C42  O41  O42
CONECT      O41    1 C43
CONECT      O42    2 C43 HO42
CONECT      HC5    1 C5
CONECT      H31    1 O31
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HC42    1 C42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HO42    1 O42
END   
HET    SHI             20
HETSYN     SHI (S)-DES-ME-AMPA
HETNAM     SHI (S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID
FORMUL      SHI    C6 H8 N2 O4

RESIDUE   SHL     18
CONECT      OAD    1 CAH
CONECT      CAH    3 OAD  OAA  CAK
CONECT      OAA    2 CAH  H1
CONECT      CAK    3 CAH  OAG  CAE
CONECT      OAG    2 CAK  CAF
CONECT      CAF    3 OAG  CAL  CAJ
CONECT      CAL    4 CAF  H2   H3   H4
CONECT      CAJ    3 CAF  OAC  CAI
CONECT      OAC    2 CAJ  H5
CONECT      CAI    3 CAJ  CAE  OAB
CONECT      CAE    3 CAK  CAI  H6
CONECT      OAB    1 CAI
CONECT      H1     1 OAA
CONECT      H2     1 CAL
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 OAC
CONECT      H6     1 CAE
END   
HET    SHL             18
HETSYN     SHL Comenic acid
HETNAM     SHL 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
FORMUL      SHL    C7 H6 O5

RESIDUE   SHM     35
CONECT      C1     4 C2   N5   C8   H11
CONECT      C2     4 C1   N3   C6   H12
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   N5   O17
CONECT      N5     3 C1   C4   HN5
CONECT      C6     4 C2   S7   C9   H6
CONECT      S7     2 C6   C8
CONECT      C8     4 C1   S7   H81  H82
CONECT      C9     4 C6   C10 H11A  H21
CONECT      C10    4 C9   C11 H12A  H22
CONECT      C11    4 C10  C12  H13  H23
CONECT      C12    4 C11  C13  H14  H24
CONECT      C13    4 C12  C14  H15  H25
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      O17    1 C4
CONECT      H11    1 C1
CONECT      H12    1 C2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H11A    1 C9
CONECT      H21    1 C9
CONECT     H12A    1 C10
CONECT      H22    1 C10
CONECT      H13    1 C11
CONECT      H23    1 C11
CONECT      H14    1 C12
CONECT      H24    1 C12
CONECT      H15    1 C13
CONECT      H25    1 C13
CONECT      H16    1 O16
END   
HET    SHM             35
HETSYN     SHM 6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC
HETSYN   2 SHM  ACID
HETNAM     SHM HOMOBIOTIN
FORMUL      SHM    C11 H18 N2 O3 S1

RESIDUE   SHO     18
CONECT      CA     4 CB   C   HAC1 HAC2
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   OE1 HDC1 HDC2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H
CONECT      OE1    2 CD   HE1
CONECT      OXT    1 C
CONECT     HAC1    1 CA
CONECT     HAC2    1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT      H      1 O
CONECT      HE1    1 OE1
END   
HET    SHO             18
HETSYN     SHO 5-HYDROXYPENTANOIC ACID
HETNAM     SHO 5-HYDROXYLAEVULINIC ACID
FORMUL      SHO    C5 H10 O3

RESIDUE   SHP     63
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    C1B  HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1B    3 CA   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  O4B  C5B
CONECT      O4B    2 C4B  C1
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6'
CONECT      C1     4 O4B  C2   O5   H1
CONECT      C2     4 C1   C3   O1   HC2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C2   C1'
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1   C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6'    1 C6B
CONECT      H1     1 C1
CONECT      HC2    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    SHP             63
HETNAM     SHP (4-HYDROXYMALTOSEPHENYL)GLYCINE
FORMUL      SHP    C20 H29 N1 O13

RESIDUE   SHR     39
CONECT      N1     3 C10  H12  H11
CONECT      C10    4 N1   C9   C11  H10
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C8   C6   H72  H71
CONECT      C6     4 C7   N    H62  H61
CONECT      N      3 C6   C4   H
CONECT      C11    3 C10  O5   O6
CONECT      O5     2 C11  HO5
CONECT      O6     1 C11
CONECT      C4     4 N    C3   C5   H4
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     3 C2   O1   O2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C5     3 C4   O3   O4
CONECT      O3     2 C5   HO3
CONECT      O4     1 C5
CONECT      H12    1 N1
CONECT      H11    1 N1
CONECT      H10    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H      1 N
CONECT      HO5    1 O5
CONECT      H4     1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    SHR             39
HETNAM     SHR N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
FORMUL      SHR    C11 H20 N2 O6

RESIDUE   SHT     52
CONECT      S1     2 CC   SK
CONECT      OS3    1 SG2
CONECT      SG2    4 OS3  OS1  OS2  CD
CONECT      OS1    1 SG2
CONECT      OS2    2 SG2 HO2S
CONECT      CD     4 SG2  CC  HCD1 HCD2
CONECT      CC     4 S1   CD  HCC1 HCC2
CONECT      SK     2 S1   CK6
CONECT      CK6    4 SK   CK5 HK61 HK62
CONECT      CK5    4 CK6  CK4 HK51 HK52
CONECT      CK4    4 CK5  CK3 HK41 HK42
CONECT      CK3    4 CK4  CK2 HK31 HK32
CONECT      CK2    3 CK3  CK1 HC2K
CONECT      CK1    3 CK2  CK  HC1K
CONECT      CK     3 CK1  OK   N
CONECT      OK     1 CK
CONECT      N      3 CK   CA   HN
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    HO
CONECT      CB     4 CA   CG2  O3'  HCB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      O3'    2 CB   P
CONECT      P      4 O3'  O1P  O2P  O8P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O8P    2 P   HOP8
CONECT     HO2S    1 OS2
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HK61    1 CK6
CONECT     HK62    1 CK6
CONECT     HK51    1 CK5
CONECT     HK52    1 CK5
CONECT     HK41    1 CK4
CONECT     HK42    1 CK4
CONECT     HK31    1 CK3
CONECT     HK32    1 CK3
CONECT     HC2K    1 CK2
CONECT     HC1K    1 CK1
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HO     1 O
CONECT      HCB    1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP8    1 O8P
END   
HET    SHT             52
HETNAM     SHT O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOY
HETNAM   2 SHT L}-L-THREONINE
FORMUL      SHT    C13 H24 N1 O10 P1 S3

RESIDUE   SHU     21
CONECT      C4     3 C5   C3   O4L
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     3 C5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   HC1  HC2  HC3
CONECT      C3     4 C4   C2  HC31 HC32
CONECT      C2     4 C3   C1  HC21 HC22
CONECT      C1     3 C2   O1   OH1
CONECT      O1     1 C1
CONECT      OH1    2 C1   HH1
CONECT      O4L    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC1    1 C7
CONECT      HC2    1 C7
CONECT      HC3    1 C7
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HH1    1 OH1
END   
HET    SHU             21
HETSYN     SHU SUCCINYLACETONE
HETNAM     SHU 4,6-DIOXOHEPTANOIC ACID
FORMUL      SHU    C7 H10 O4

RESIDUE   SHV     23
CONECT      C1     3 O1   O2   C2
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    SHV             23
HETNAM     SHV HEPTANOIC ACID
FORMUL      SHV    C7 H14 O2

RESIDUE   SHW     69
CONECT      C1     3 O1   S1   C2
CONECT      O1     1 C1
CONECT      S1     2 C1   C43
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O23    1 P24
CONECT      P24    4 O23  O26  O27  O28
CONECT      O26    2 P24 HO26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      O28    2 P24 HO28
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 S1   C42  H43 H43A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
xxCONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
END   
HET    SHW             69
HETNAM     SHW S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu
HETNAM   2 SHW tanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctane
HETNAM   3 SHW thioate
FORMUL      SHW    C19 H37 N2 O9 P1 S1

RESIDUE   SHX     44
CONECT      CL     1 C8
CONECT      C8     3 CL   C7   C9
CONECT      C7     3 C8   C19  N2
CONECT      C19    4 C7   H1   H2   H3
CONECT      N2     2 C7   C6
CONECT      C6     3 N2   C5   N3
CONECT      C5     3 C6   C4   N1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H5
CONECT      C2     3 C3   C1   H6
CONECT      C1     3 C2   N1   H7
CONECT      N1     2 C5   C1
CONECT      N3     2 C6   C9
CONECT      C9     3 C8   N3   N4
CONECT      N4     3 C9   C10  H8
CONECT      C10    4 N4   C11  C12  H9
CONECT      C11    3 C10  N5   O
CONECT      N5     3 C11  H10  H11
CONECT      O      1 C11
CONECT      C12    4 C10  C13  H12  H13
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H14
CONECT      C17    3 C18  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H17
CONECT      C14    3 C13  C15  H18
CONECT      H1     1 C19
CONECT      H2     1 C19
CONECT      H3     1 C19
CONECT      H4     1 C4
CONECT      H5     1 C3
CONECT      H6     1 C2
CONECT      H7     1 C1
CONECT      H8     1 N4
CONECT      H9     1 C10
CONECT      H10    1 N5
CONECT      H11    1 N5
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C18
CONECT      H15    1 C17
CONECT      H16    1 C16
CONECT      H17    1 C15
CONECT      H18    1 C14
END   
HET    SHX             44
HETNAM     SHX Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-y
HETNAM   2 SHX l]-D-phenylalaninamide
FORMUL      SHX    C19 H18 Cl1 N5 O1

RESIDUE   SHY     57
CONECT      N1     2 C3   H1N
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  H2N1 H2N2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14  O20  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    3 C16  N19  O24
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O20    2 C13  H20
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      O24    1 C17
CONECT      H1N    1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H20    1 O20
CONECT      H25    1 C25
END   
HET    SHY             57
HETNAM     SHY 4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7
HETNAM   2 SHY -HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-Y
HETNAM   3 SHY L]BENZENECARBOXIMIDAMIDE
FORMUL      SHY    C24 H24 N4 O5

RESIDUE   SI1     58
CONECT      N4     3 C18  H41  H42
CONECT      N5     2 C18  H51
CONECT      C18    3 N4   N5   C14
CONECT      C14    3 C18  C13  C15
CONECT      C13    3 C14  C12  H14
CONECT      C12    3 C13  C17  H17
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3   H11  H12
CONECT      N3     3 C11  C10  H31
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  N2   C9   H81
CONECT      N2     3 C8   C7   H21
CONECT      C7     3 N2   O4   C5
CONECT      O4     1 C7
CONECT      C5     4 C7   C6   N1   H52
CONECT      C6     4 C5   O3   H61  H62
CONECT      O3     2 C6   H32
CONECT      N1     3 C5   S1   H13
CONECT      S1     4 N1   O2   O1   C1
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4   H22  H23
CONECT      C4     4 C1   C3   H43  H44
CONECT      C3     4 C4   C2   H33  H34
CONECT      C2     4 C3   H24  H25  H26
CONECT      C9     4 C8   H91  H92  H93
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H51    1 N5
CONECT      H14    1 C13
CONECT      H17    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H31    1 N3
CONECT      H81    1 C8
CONECT      H21    1 N2
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H32    1 O3
CONECT      H13    1 N1
CONECT      H22    1 C1
CONECT      H23    1 C1
CONECT      H43    1 C4
CONECT      H44    1 C4
CONECT      H33    1 C3
CONECT      H34    1 C3
CONECT      H24    1 C2
CONECT      H25    1 C2
CONECT      H26    1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    SI1             58
HETNAM     SI1 N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZ
HETNAM   2 SI1 YL}-L-ALANINAMIDE
FORMUL      SI1    C18 H29 N5 O5 S1

RESIDUE   SI2     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SI2             40
HETNAM     SI2 O-SIALIC ACID (CHAIR CONFORMATION)
FORMUL      SI2    C11 H19 N1 O9

RESIDUE   SI3     40
CONECT      O1A    2 C1   H1
CONECT      C1     3 O1A  O1B  C2
CONECT      O1B    1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   H5
CONECT      C5     4 C4   N5   C6   H6
CONECT      N5     3 C5   C10  H7
CONECT      C10    3 N5   C11  O10
CONECT      C11    4 C10  H8   H9   H10
CONECT      O10    1 C10
CONECT      C6     4 C5   O6   C7   H11
CONECT      O6     2 C6   H12
CONECT      C7     4 C6   O7   C8   H13
CONECT      O7     2 C7   H14
CONECT      C8     4 C7   O8   C9   H15
CONECT      O8     2 C8   H16
CONECT      C9     4 C8   O9   H17  H18
CONECT      O9     2 C9   H19
CONECT      H1     1 O1A
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O4
CONECT      H6     1 C5
CONECT      H7     1 N5
CONECT      H8     1 C11
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C6
CONECT      H12    1 O6
CONECT      H13    1 C7
CONECT      H14    1 O7
CONECT      H15    1 C8
CONECT      H16    1 O8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 O9
END   
HET    SI3             40
HETSYN     SI3 N-acetylneuraminic acid, ketone form
HETNAM     SI3 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-u
HETNAM   2 SI3 losonic acid
FORMUL      SI3    C11 H19 N1 O9

RESIDUE   SIA     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SIA             40
HETNAM     SIA O-SIALIC ACID
FORMUL      SIA    C11 H19 N1 O9

RESIDUE   SIB     45
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   SD   HG2  HG3
CONECT      SD     2 CG   C5'
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HO
CONECT      O      1 C
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HO     1 OXT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HC2    1 C2
END   
HET    SIB             45
HETNAM     SIB (2S)-2-AMINO-4-({[(2S,3S,4R,5R)-3,4-DIHYDROXY-5-(6-OXO-
HETNAM   2 SIB 1,6-DIHYDRO-9H-PURIN-9-YL)TETRAHYDROFURAN-2-YL]METHYL}T
HETNAM   3 SIB HIO)BUTANOIC ACID
FORMUL      SIB    C14 H19 N5 O6 S1

RESIDUE   SIC     24
CONECT      N      3 C3   HN   HNA
CONECT      C3     4 N    C2   C4   H3
CONECT      C2     3 C3   O2   N1
CONECT      O2     1 C2
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O5   N1
CONECT      O5     1 C5
CONECT      N1     3 C2   C5   CA
CONECT      CA     4 N1   CB   C    HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      SG     2 CB   HSG
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HSG    1 SG
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    SIC             24
HETNAM     SIC (2R)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-sulfan
HETNAM   2 SIC ylpropanoic acid
FORMUL      SIC    C7 H10 N2 O4 S1

RESIDUE   SID     48
CONECT      C1     3 O1   C2   O3
CONECT      O1     1 C1
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   CM2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C1   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   S9   H9   H9A
CONECT      S9     2 C9   CA9
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      CA9    3 S9   OA9  CM9
CONECT      OA9    1 CA9
CONECT      CM2    4 O2   HM2 HM2A HM2B
CONECT      CM9    4 CA9  HM9 HM9A HM9B
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HM9    1 CM9
CONECT     HM9A    1 CM9
CONECT     HM9B    1 CM9
END   
HET    SID             48
HETSYN     SID 5-N-acetyl-9-S-acetyl-9-thioneuraminic acid methyl glyc
HETSYN   2 SID oside
HETNAM     SID methyl 9-S-acetyl-5-(acetylamino)-3,5-dideoxy-9-thio-D-
HETNAM   2 SID glycero-alpha-D-galacto-non-2-ulopyranosidonic acid
FORMUL      SID    C14 H23 N1 O9 S1

RESIDUE   SIE     68
CONECT      CS1    3 CS2  CS6  CI2
CONECT      CS2    3 CS1  CS3  HS2
CONECT      CS3    3 CS2  CS4  HS3
CONECT      CS4    3 CS3  CS5  OS7
CONECT      CS5    3 CS4  CS6  HS5
CONECT      CS6    3 CS1  CS5  HS6
CONECT      OS7    2 CS4  SS7
CONECT      SS7    4 OS7  OS8  OS9  NS0
CONECT      OS8    1 SS7
CONECT      OS9    1 SS7
CONECT      NS0    3 SS7 HS01 HS02
CONECT      NI1    3 CI2  CI8  CP1
CONECT      CI2    3 CS1  NI1  CI3
CONECT      CI3    3 CI2  CI9  HI3
CONECT      CI4    3 CI5  CI9  HI4
CONECT      CI5    3 CI4  CI6  HI5
CONECT      CI6    3 CI5  CI7  O29
CONECT      CI7    3 CI6  CI8  HI7
CONECT      CI8    3 NI1  CI7  CI9
CONECT      CI9    3 CI3  CI4  CI8
CONECT      CP1    4 NI1  CP2 HP11 HP12
CONECT      CP2    4 CP1  CP3 HP21 HP22
CONECT      CP3    4 CP2  CP4 HP31 HP32
CONECT      CP4    4 CP3  CP5 HP41 HP42
CONECT      CP5    4 CP4  CP6 HP51 HP52
CONECT      CP6    4 CP5  CP7 HP61 HP62
CONECT      CP7    4 CP6  CP8 HP71 HP72
CONECT      CP8    4 CP7  CP9 HP81 HP82
CONECT      CP9    4 CP8  CP0 HP91 HP92
CONECT      CP0    4 CP9 HP01 HP02 HP03
CONECT      O27    1 S27
CONECT      S27    4 O27  O28  O29  N20
CONECT      O28    1 S27
CONECT      O29    2 CI6  S27
CONECT      N20    3 S27 H201 H202
CONECT      HS2    1 CS2
CONECT      HS3    1 CS3
CONECT      HS5    1 CS5
CONECT      HS6    1 CS6
CONECT     HS01    1 NS0
CONECT     HS02    1 NS0
CONECT      HI3    1 CI3
CONECT      HI4    1 CI4
CONECT      HI5    1 CI5
CONECT      HI7    1 CI7
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP31    1 CP3
CONECT     HP32    1 CP3
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP61    1 CP6
CONECT     HP62    1 CP6
CONECT     HP71    1 CP7
CONECT     HP72    1 CP7
CONECT     HP81    1 CP8
CONECT     HP82    1 CP8
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HP01    1 CP0
CONECT     HP02    1 CP0
CONECT     HP03    1 CP0
CONECT     H201    1 N20
CONECT     H202    1 N20
END   
HET    SIE             68
HETNAM     SIE SULFAMIC ACID 1-DECYL-2-(4-SULFAMOYLOXYPHENYL)-1H-INDOL
HETNAM   2 SIE -6-YL ESTER
FORMUL      SIE    C24 H33 N3 O6 S2

RESIDUE   SIF     26
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   SI   C4   H3
CONECT      SI     4 C3   C5   C6   C7
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      C5     4 SI   H51  H52  H53
CONECT      C6     4 SI   H61  H62  H63
CONECT      C7     4 SI   H71  H72  H73
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    SIF             26
HETNAM     SIF 3-TRIMETHYLSILYLSUCCINIC ACID
FORMUL      SIF    C7 H14 O4 Si1

RESIDUE   SIG     77
CONECT      C1     3 C2   C6   O13
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   O7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   O14
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C3   C8
CONECT      C8     3 O7   C9   C20
CONECT      C9     3 C8   C10  C33
CONECT      C10    3 C4   C9   O15
CONECT      O12    2 C2   HO2
CONECT      O13    2 C1   C26
CONECT      O14    2 C5   C16
CONECT      O15    1 C10
CONECT      C16    4 O14 H161 H162 H163
CONECT      C20    4 C8   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  C27  H22
CONECT      C23    4 C22  C24  C28  H23
CONECT      C24    4 C23  C25  C35  H24
CONECT      C25    4 C24  C29  C34  H25
CONECT      C26    4 O13 H261 H262 H263
CONECT      C27    4 C22 H271 H272 H273
CONECT      C28    4 C23 H281 H282 H283
CONECT      C29    3 C25  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C36  H32
CONECT      C33    4 C9  H331 H332 H333
CONECT      C34    4 C25 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      C36    3 C32  C37  C39
CONECT      C37    3 C36  C38  H37
CONECT      C38    4 C37 H381 H382 H383
CONECT      C39    4 C36 H391 H392 H393
CONECT      H6     1 C6
CONECT      HO2    1 O12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    SIG             77
HETNAM     SIG STIGMATELLIN
FORMUL      SIG    C30 H42 O5

RESIDUE   SIH     65
CONECT      C1     4 C2   C10 H11A  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   O11  C12  H11
CONECT      O11    2 C11  CH1
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      CH1    3 O11  OH1  CH2
CONECT      OH1    1 CH1
CONECT      CH2    4 CH1  CH3 HH21 HH22
CONECT      CH3    4 CH2  CH4 HH31 HH32
CONECT      CH4    3 CH3  OH4  OH5
CONECT      OH4    1 CH4
CONECT      OH5    2 CH4 HOH5
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HOH5    1 OH5
END   
HET    SIH             65
HETNAM     SIH PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
FORMUL      SIH    C25 H34 O6

RESIDUE   SII     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N1
CONECT      C3     3 C2   C4   H3
CONECT      C7     4 N2   C5   H7   H7A
CONECT      C8     3 C9   N1   O1
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C10    3 C11  C15  H10
CONECT      C11    3 C10  C12  N3
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  F1
CONECT      C16    4 C20  C17  H16 H16A
CONECT      C19    4 N2   C18  H19 H19A
CONECT      C20    4 C16  N2   H20 H20A
CONECT      C21    3 N4   N5   C17
CONECT      C22    3 O2   N3   N4
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      F1     1 C15
CONECT      N1     3 C2   C8   HN1
CONECT      O1     1 C8
CONECT      N2     3 C7   C19  C20
CONECT      O2     1 C22
CONECT      N3     3 C11  C22  C17
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C21  C22
CONECT      C5     3 C7   C4   C6
CONECT      N5     3 C21  C25  HN5
CONECT      C6     3 C1   C5   H6
CONECT      C17    4 C16  C21  N3   C18
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C23    4 C24  C28  H23 H23A
CONECT      C25    4 C24  N5   C26  H25
CONECT      C26    4 C27  C25  H26 H26A
CONECT      C28    4 C27  C23  H28 H28A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
END   
HET    SII             70
HETNAM     SII N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3
HETNAM   2 SII ,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamid
HETNAM   3 SII e
FORMUL      SII    C28 H34 F1 N5 O2

RESIDUE   SIJ     40
CONECT      C12    3 N3   N4   H12
CONECT      N3     2 C12  C11
CONECT      N4     3 C12  C13  H4
CONECT      C13    3 N4   N5   C11
CONECT      N5     2 C13  C
CONECT      C      3 N5   N    H
CONECT      C11    3 N3   C13  C1
CONECT      C1     3 C11  N    N1
CONECT      N      2 C    C1
CONECT      N1     3 C1   C10  C2
CONECT      C10    4 N1   C9  H101 H102
CONECT      C9     4 C10  C4  H91C H92C
CONECT      C4     4 C9   C3   N2   C5
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 N1   C3  H21C H22C
CONECT      N2     3 C4   C8   H2
CONECT      C8     4 N2   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      H12    1 C12
CONECT      H4     1 N4
CONECT      H      1 C
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    SIJ             40
HETNAM     SIJ 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
FORMUL      SIJ    C14 H20 N6

RESIDUE   SIL     41
CONECT      C1     3 C2   H11  H12
CONECT      C2     3 C1   C5   H2
CONECT      C5     4 C2   C7   H51  H52
CONECT      C7     4 C5   C10  H71  H72
CONECT      C10    4 C7   C13 H101 H102
CONECT      C13    4 C10  P16 H131 H132
CONECT      P16    4 C13  O20  O21  O1
CONECT      O20    1 P16
CONECT      O21    2 P16  C23
CONECT      C23    4 O21  C24 H231 H232
CONECT      C24    4 C23  C27  O28  H24
CONECT      C27    4 C24  O31 H271 H272
CONECT      O28    2 C24  C30
CONECT      C30    4 O28  O31  C34  C38
CONECT      O31    2 C27  C30
CONECT      C34    4 C30 H341 H342 H343
CONECT      C38    4 C30 H381 H382 H383
CONECT      O1     2 P16  HO1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
xxCONECT      HO1    1 O1
END   
HET    SIL             41
HETSYN     SIL O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSP
HETSYN   2 SIL HONATE, O-[(S)-IPG] 6-HEXENYL PHOSPHONATE
HETNAM     SIL [(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HE
HETNAM   2 SIL X-5-ENYLPHOSPHONATE
FORMUL      SIL    C12 H23 O5 P1

RESIDUE   SIM     71
CONECT      O1A    1 C1
CONECT      O1B    2 C1   H1B
CONECT      O3     2 C3   HO3
CONECT      O5     2 C5   HO5
CONECT      O14    2 C14  C18
CONECT      O18    1 C18
CONECT      C1     3 O1A  O1B  C2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O3   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C13  H8
CONECT      C9     4 C8   C10  C9A  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    4 C17  C15  C24  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 O14  C15  C13  H14
CONECT      C13    4 C8   C12  C14  H13
CONECT      C9A    4 C9  H9A1 H9A2 H9A3
CONECT      C18    3 O14  O18  C19
CONECT      C19    4 C18  C20  C22  C23
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      C23    4 C19 H231 H232 H233
CONECT      C24    4 C16 H241 H242 H243
CONECT      H1B    1 O1B
CONECT      HO3    1 O3
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9A3    1 C9A
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    SIM             71
HETSYN     SIM DIMETHYL-COMPACTIN
HETNAM     SIM Simvastatin acid
FORMUL      SIM    C25 H40 O6

RESIDUE   SIN     14
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   O4
CONECT      O3     1 C4
CONECT      O4     2 C4   HO4
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO4    1 O4
END   
HET    SIN             14
HETNAM     SIN SUCCINIC ACID
FORMUL      SIN    C4 H6 O4

RESIDUE   SIO     53
CONECT      OA4    1 CA4
CONECT      CA4    3 OA4  CM4  O4
CONECT      CM4    4 CA4  HM4 HM4A HM4B
CONECT      O4     2 CA4  C4
CONECT      C4     4 O4   C5   C3   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   O2   C1   O6
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2   HM2 HM2A HM2B
CONECT      C1     3 C2   O1   O3
CONECT      O1     2 C1   HO1
CONECT      O3     1 C1
CONECT      O6     2 C2   C6
CONECT      C6     4 C5   O6   C7   H6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H9   H9A
CONECT      O9     2 C9   CA9
CONECT      CA9    3 O9   OA9  CM9
CONECT      OA9    1 CA9
CONECT      CM9    4 CA9  HM9 HM9A HM9B
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HM9    1 CM9
CONECT     HM9A    1 CM9
CONECT     HM9B    1 CM9
END   
HET    SIO             53
HETNAM     SIO methyl 4,9-di-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-gl
HETNAM   2 SIO ycero-alpha-D-galacto-non-2-ulopyranosidonic acid
FORMUL      SIO    C16 H25 N1 O11

RESIDUE   SIR    107
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 C1A  C4A  CO
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  CMA  CDA  C3A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CDA    4 C2A  CEA HDA1 HDA2
CONECT      CEA    3 CDA  O4A  O3A
CONECT      O4A    2 CEA  H4A
CONECT      O3A    1 CEA
CONECT      CAA    4 CBA  C3A HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  O1A  O2A
CONECT      O1A    1 CCA
CONECT      O2A    2 CCA  H2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      NB     3 C4B  CO   C1B
CONECT      C2B    4 CMB  CDB  C3B  C1B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CDB    4 C2B  CEB HDB1 HDB2
CONECT      CEB    3 CDB  O3B  O4B
CONECT      O3B    2 CEB  HA
CONECT      O4B    1 CEB
CONECT      CAB    4 CBB  C3B HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  O1B  O2B
CONECT      O1B    2 CCB  HB
CONECT      O2B    1 CCB
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 C1C  C4C  CO
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  CDC  C3C
CONECT      CDC    4 C2C  CEC HDC1 HDC2
CONECT      CEC    3 CDC  O3C  O4C
CONECT      O3C    2 CEC  H3C
CONECT      O4C    1 CEC
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CCC HBC1 HBC2
CONECT      CCC    3 CBC  O1C  O2C
CONECT      O1C    1 CCC
CONECT      O2C    2 CCC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 C1D  CO   C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  CAD  C3D
CONECT      CAD    4 C2D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CCD HBD1 HBD2
CONECT      CCD    3 CBD  O1D  O2D
CONECT      O1D    1 CCD
CONECT      O2D    2 CCD  H2D
CONECT      C3D    3 C2D  CDD  C4D
CONECT      CDD    4 C3D  CED HDD1 HDD2
CONECT      CED    3 CDD  O4D  O3D
CONECT      CO     4 NA   NB   NC   ND
CONECT      C3B    3 C2B  CAB  C4B
CONECT      O4D    2 CED  H4D
CONECT      C1B    4 CHB  NB   C2B  H1B
CONECT      O3D    1 CED
CONECT      C3A    4 C2A  CAA  C4A  H3A
CONECT      C4D    3 CHA  ND   C3D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      H1B    1 C1B
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT      H3A    1 C3A
CONECT      H4A    1 O4A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
CONECT      HA     1 O3B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HB     1 O1B
CONECT     HDC1    1 CDC
CONECT     HDC2    1 CDC
CONECT      H3C    1 O3C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H2C    1 O2C
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
CONECT      H4D    1 O4D
END   
HET    SIR            107
HETNAM     SIR COBALT SIROHYDROCHLORIN
FORMUL      SIR    C42 H44 Co1 N4 O16 2+

RESIDUE   SIS     68
CONECT      C11    4 C21  O11  O51  H1
CONECT      C12    4 C22  C62  N12  H2
CONECT      C13    4 C23  O53  O62  H3
CONECT      C21    4 C11  C31  N21  H4
CONECT      C22    4 C12  C32  H5   H6
CONECT      C23    4 C13  C33  O23  H7
CONECT      C31    4 C21  C41  H8   H9
CONECT      C32    4 C22  C42  N32  H10
CONECT      C33    4 C23  C43  N33  H11
CONECT      C41    3 C31  C51  H12
CONECT      C42    4 C32  C52  O11  H13
CONECT      C43    4 C33  C53  C83  O43
CONECT      C51    3 C41  C61  O51
CONECT      C52    4 C42  C62  O52  H14
CONECT      C53    4 C43  O53  H15  H16
CONECT      C61    4 C51  N61  H17  H18
CONECT      C62    4 C12  C52  O62  H19
CONECT      C83    4 C43  H20  H21  H22
CONECT      C93    4 N33  H23  H24  H25
CONECT      N12    3 C12  H26  H27
CONECT      N21    3 C21  H29  H30
CONECT      N32    3 C32  H32  H33
CONECT      N33    3 C33  C93  H35
CONECT      N61    3 C61  H37  H38
CONECT      O11    2 C11  C42
CONECT      O23    2 C23  H40
CONECT      O43    2 C43  H41
CONECT      O51    2 C11  C51
CONECT      O52    2 C52  H42
CONECT      O53    2 C13  C53
CONECT      O62    2 C13  C62
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C13
CONECT      H4     1 C21
CONECT      H5     1 C22
CONECT      H6     1 C22
CONECT      H7     1 C23
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C32
CONECT      H11    1 C33
CONECT      H12    1 C41
CONECT      H13    1 C42
CONECT      H14    1 C52
CONECT      H15    1 C53
CONECT      H16    1 C53
CONECT      H17    1 C61
CONECT      H18    1 C61
CONECT      H19    1 C62
CONECT      H20    1 C83
CONECT      H21    1 C83
CONECT      H22    1 C83
CONECT      H23    1 C93
CONECT      H24    1 C93
CONECT      H25    1 C93
CONECT      H26    1 N12
CONECT      H27    1 N12
CONECT      H29    1 N21
CONECT      H30    1 N21
CONECT      H32    1 N32
CONECT      H33    1 N32
CONECT      H35    1 N33
CONECT      H37    1 N61
CONECT      H38    1 N61
CONECT      H40    1 O23
CONECT      H41    1 O43
CONECT      H42    1 O52
END   
HET    SIS             68
HETSYN     SIS Sisomicin
HETNAM     SIS (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(ami
HETNAM   2 SIS nomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclo
HETNAM   3 SIS hexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabino
HETNAM   4 SIS pyranoside
FORMUL      SIS    C19 H37 N5 O7

RESIDUE   SJ1     61
CONECT      N1     2 C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N3     3 C2   C3   H3
CONECT      C3     4 N3   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7   N4   H6
CONECT      C7     3 C6   O1   H7
CONECT      O1     1 C7
CONECT      N4     3 C6   C8   H4
CONECT      C8     3 N4   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  N5   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      N5     3 C9   C11  H5
CONECT      C11    3 N5   O3   C12
CONECT      O3     1 C11
CONECT      C12    4 C11  C13  N6   H12
CONECT      C13    4 C12  O4  H131 H132
CONECT      O4     2 C13  HB
CONECT      N6     3 C12  C14  HA
CONECT      C14    3 N6   O5   O6
CONECT      O5     1 C14
CONECT      O6     2 C14  C15
CONECT      C15    4 O6   C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      H1     1 N1
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 N3
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H4     1 N4
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 N5
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HB     1 O4
CONECT      HA     1 N6
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SJ1             61
HETNAM     SJ1 N-(ISOBUTOXYCARBONYL)-D-SERYL-N-((1S)-4-{[AMINO(IMINO)M
HETNAM   2 SJ1 ETHYL]AMINO}-1-FORMYLBUTYL)-L-ALANINAMIDE
FORMUL      SJ1    C17 H32 N6 O6

RESIDUE   SJJ     38
CONECT      C5     3 C4   C6   H5
CONECT      C7     3 C8   C6   H7
CONECT      C4     3 C5   C3   H4
CONECT      C8     3 C7   C3   H8
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      C20    3 C19  N21  H20
CONECT      C22    3 C23  N21  H22
CONECT      C11    3 N12  O10  H11
CONECT      C6     3 C5   C7   C9
CONECT      C18    3 C19  C23  C17
CONECT      C3     3 C4   C8   O2
CONECT      C9     3 C6   C13  O10
CONECT      C13    3 C9   C14  N12
CONECT      C14    3 C13  N16  O15
CONECT      C1     4 O2  H11C H12C H13C
CONECT      C17    4 C18  N16 H171 H172
CONECT      N21    2 C20  C22
CONECT      N12    2 C11  C13
CONECT      N16    3 C14  C17  H16
CONECT      O15    1 C14
CONECT      O10    2 C11  C9
CONECT      O2     2 C3   C1
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H11    1 C11
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 N16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    SJJ             38
HETNAM     SJJ 5-(4-METHOXYPHENYL)-N-(PYRIDIN-4-YLMETHYL)-1,3-OXAZOLE-
HETNAM   2 SJJ 4-CARBOXAMIDE
FORMUL      SJJ    C17 H15 N3 O3

RESIDUE   SK1     59
CONECT      N3     3 C11  C10  H3
CONECT      N5     3 C18 H5N1 H5N2
CONECT      C18    3 N5   N4   C14
CONECT      N4     2 C18  H4
CONECT      C14    3 C18  C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 N3   C17 H111 H112
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  N2   C22  H8
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   O4   C5
CONECT      O4     1 C7
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3  H6C1 H6C2
CONECT      O3     2 C6   HA
CONECT      N1     3 C5   S1   H1
CONECT      S1     4 N1   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     4 S1   C4  H1C1 H1C2
CONECT      C4     3 C1   C19  C3
CONECT      C19    3 C4   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C2   H21
CONECT      C2     3 C21  C3   HC
CONECT      C3     3 C4   C2   HB
CONECT      C22    4 C8  H221 H222 H223
CONECT      H3     1 N3
CONECT     H5N1    1 N5
CONECT     H5N2    1 N5
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H8     1 C8
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O3
CONECT      H1     1 N1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HC     1 C2
CONECT      HB     1 C3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    SK1             59
HETNAM     SK1 N-(BENZYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BEN
HETNAM   2 SK1 ZYL}-L-ALANINAMIDE
FORMUL      SK1    C21 H27 N5 O5 S1

RESIDUE   SK2     50
CONECT      O6     2 S1   HO6
CONECT      S1     4 O6   O4   O5   N3
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      N3     3 S1   C15  HN3
CONECT      C15    3 N3   C16  C14
CONECT      C16    3 C15  C1   H16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C2
CONECT      C12    4 C13  N2  H121 H122
CONECT      N2     3 C12  C4   C7
CONECT      C4     4 N2   C5   C3   H4
CONECT      C5     3 C4   O1   N1
CONECT      O1     1 C5
CONECT      N1     3 C5   C6   HN1
CONECT      C6     4 N1   H61  H62  H63
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     3 C13  C3   C1
CONECT      C1     3 C16  C2   H1
CONECT      C7     3 N2   O3   O2
CONECT      O3     1 C7
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C11  H81  H82
CONECT      C11    3 C8   C19  C18
CONECT      C19    3 C11  C9   H19
CONECT      C9     3 C19  C17  H9
CONECT      C18    3 C11  C10  H18
CONECT      C10    3 C18  C17  H10
CONECT      C17    3 C9   C10  H17
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H4     1 C4
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H1     1 C1
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H19    1 C19
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      H10    1 C10
CONECT      H17    1 C17
END   
HET    SK2             50
HETNAM     SK2 (3R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI
HETNAM   2 SK2 NOLINE-2-CARBOXYLIC ACID BENZYL ESTER
FORMUL      SK2    C19 H21 N3 O6 S1

RESIDUE   SK3     34
CONECT      C5     4 N5   C4   C1   H5
CONECT      N5     3 C5   C6   HN5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C5   C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     3 C6   C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    SK3             34
HETNAM     SK3 (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TE
HETNAM   2 SK3 TROL
FORMUL      SK3    C12 H17 N1 O4

RESIDUE   SK4     43
CONECT      O23    1 S18
CONECT      S18    4 O23  O22  C21  C12
CONECT      O22    1 S18
CONECT      C21    4 S18  H21 H21A H21B
CONECT      C12    3 S18  C17  C6
CONECT      C17    3 C12  C11  H17
CONECT      C11    3 C17  C5   H11
CONECT      C5     3 C11  N10  C2
CONECT      N10    2 C5   C7
CONECT      C7     3 N10  C13  H7
CONECT      C13    3 C7   C8   C1
CONECT      C8     3 C13  O14  N3
CONECT      O14    1 C8
CONECT      N3     3 C8   HN3 HN3A
CONECT      C2     3 C5   C6   C1
CONECT      C6     3 C12  C2   H6
CONECT      C1     3 C13  C2   N4
CONECT      N4     3 C1   C9   HN4
CONECT      C9     3 N4   C15  C16
CONECT      C15    3 C9   C19  H15
CONECT      C19    3 C15  O25  C24
CONECT      O25    2 C19  C26
CONECT      C26    4 O25  H26 H26A H26B
CONECT      C24    3 C19  C20  H24
CONECT      C20    3 C24  C16  H20
CONECT      C16    3 C9   C20  H16
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H15    1 C15
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H24    1 C24
CONECT      H20    1 C20
CONECT      H16    1 C16
END   
HET    SK4             43
HETNAM     SK4 4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-
HETNAM   2 SK4 3-carboxamide
FORMUL      SK4    C18 H17 N3 O4 S1

RESIDUE   SK7     30
CONECT      N1     3 C6   C1   C5
CONECT      C6     4 N1   H1   H2   H3
CONECT      O1     1 C1
CONECT      O2     1 C2
CONECT      N2     3 C1   C2   H4
CONECT      C1     3 N1   O1   N2
CONECT      C2     3 O2   N2   C3
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H5   H6   H7
CONECT      C5     3 N1   C3   C11
CONECT      C11    3 C5   C12  H8
CONECT      C12    3 C11  C14  C13
CONECT      C14    4 C12  O4   H11  H12
CONECT      C13    4 C12  O3   H13  H14
CONECT      O4     2 C14  H15
CONECT      O3     2 C13  H16
CONECT      H1     1 C6
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 N2
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C11
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 O4
CONECT      H16    1 O3
END   
HET    SK7             30
HETNAM     SK7 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimet
HETNAM   2 SK7 hylpyrimidine-2,4(1H,3H)-dione
FORMUL      SK7    C10 H14 N2 O4

RESIDUE   SKA     21
CONECT      CL4    1 C4
CONECT      C4     3 CL4  C5   C3
CONECT      C5     3 C4   C11  C6
CONECT      C11    4 C5   N10 H111 H112
CONECT      N10    3 C11  C9   H10
CONECT      C9     4 N10  C8   H91  H92
CONECT      C8     4 C9   C6   H81  H82
CONECT      C6     3 C5   C8   C1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   CL3
CONECT      CL3    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
END   
HET    SKA             21
HETSYN     SKA SK&F 64139
HETNAM     SKA 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE
FORMUL      SKA    C9 H9 Cl2 N1

RESIDUE   SKD     37
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O6   O7
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C2   C7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO4    1 O4
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SKD             37
HETSYN     SKD 2,7-ANHYDRO-NEU5AC
HETNAM     SKD 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIO
HETNAM   2 SKD XA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID
FORMUL      SKD    C11 H17 N1 O8

RESIDUE   SKE     39
CONECT      S      4 O1   O2   N4   C6
CONECT      C1     3 N1   N2   N6
CONECT      F1     1 C11
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     1 S
CONECT      C2     3 N2   N3   N5
CONECT      F2     1 C15
CONECT      N2     2 C1   C2
CONECT      O2     1 S
CONECT      C3     3 N3   C4   C8
CONECT      N3     3 C2   C3   HN3
CONECT      O3     1 C9
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 S    HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      N5     2 C2   N6
CONECT      C6     3 S    C5   C7
CONECT      N6     3 C1   N5   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 O3   N6   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 F1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F2   C10  C14
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    SKE             39
HETNAM     SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-t
HETNAM   2 SKE riazol-3-yl}amino)benzenesulfonamide
FORMUL      SKE    C15 H12 F2 N6 O3 S1

RESIDUE   SKF     26
CONECT      C4     3 C5   C9   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C7   S
CONECT      C7     3 C6   C8   HC7
CONECT      S      4 C6   O1   O2   N
CONECT      C8     3 C7   C9   C1
CONECT      C9     3 C4   C8   C3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N      3 S    H1N  H2N
CONECT      C1     4 C8   N1  HC11 HC12
CONECT      C2     4 C3   N1  HC21 HC22
CONECT      C3     4 C9   C2  HC31 HC32
CONECT      N1     3 C1   C2   HN1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HN1    1 N1
END   
HET    SKF             26
HETNAM     SKF 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
FORMUL      SKF    C9 H12 N2 O2 S1

RESIDUE   SKM     22
CONECT      O12    2 C8   H12
CONECT      C8     4 O12  C6   C9   H8
CONECT      C6     4 C8   O7   C5   H6
CONECT      O7     2 C6   HO7
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   C1   C10
CONECT      C1     3 C4   O2   O3
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C10    3 C4   C9   H10
CONECT      C9     4 C8   C10  O11  H9
CONECT      O11    2 C9   H11
CONECT      H12    1 O12
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H11    1 O11
END   
HET    SKM             22
HETSYN     SKM SHIKIMATE
HETNAM     SKM (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC 
HETNAM   2 SKM ACID
FORMUL      SKM    C7 H10 O5

RESIDUE   SKP     42
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   C4   O1   H3
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     4 C4   C6   O3   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     3 C1   O4   O5
CONECT      O1     2 C3   P1
CONECT      O2     2 C4   HO2
CONECT      O3     2 C5   C8
CONECT      O4     2 C7   HO4
CONECT      O5     1 C7
CONECT      P1     4 O1   O6   O7   O8
CONECT      O6     1 P1
CONECT      O7     2 P1   HO7
CONECT      O8     2 P1   HO8
CONECT      C8     4 O3   C9   C10  O14
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    3 C8   O9   O10
CONECT      O9     1 C10
CONECT      O10    2 C10  H10
CONECT      P2     4 O11  O12  O13  O14
CONECT      O11    1 P2
CONECT      O12    2 P2   H12
CONECT      O13    2 P2   H13
CONECT      O14    2 C8   P2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO4    1 O4
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H10    1 O10
xxCONECT      H12    1 O12
xxCONECT      H13    1 O13
END   
HET    SKP             42
HETSYN     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPH
HETSYN   2 SKP ATE
HETNAM     SKP 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPH
HETNAM   2 SKP ONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID
FORMUL      SKP    C10 H16 O14 P2

RESIDUE   SKY     45
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C9   H18
CONECT      C9     3 C10  C18  C8
CONECT      C8     3 C9   C7   N3
CONECT      C7     3 C8   N1   H7
CONECT      N3     2 C8   N2
CONECT      N2     2 N3   N1
CONECT      N1     3 C7   N2   C1
CONECT      C1     4 N1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HO2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    SKY             45
HETNAM     SKY 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-tria
HETNAM   2 SKY zole
FORMUL      SKY    C18 H19 N3 O5

RESIDUE   SKZ     52
CONECT      C1     4 O2   C3   C6   C7
CONECT      O2     2 FE   C1
CONECT      C3     3 C1   O4   O5
CONECT      O4     1 C3
CONECT      O5     2 FE   C3
CONECT      C6     4 C1   C18  H6   H6A
CONECT      C7     4 C1   C8   H7   H7A
CONECT      C8     3 C7   O9   N28
CONECT      O9     1 C8
CONECT      C11    4 C12  C29  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  O14  C15
CONECT      O14    2 FE   N13
CONECT      C15    3 N13  O16  C17
CONECT      O16    2 FE   C15
CONECT      C17    3 C15  H17 H17A
CONECT      C18    3 C6   O19  N26
CONECT      O19    1 C18
CONECT      C21    4 C22  C27  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  O24  C25
CONECT      O24    2 FE   N23
CONECT      C25    3 N23  C26  O27
CONECT      C26    3 C25  H26 H26A
CONECT      N26    3 C18  C27 HN26
CONECT      C27    4 C21  N26  H27 H27A
CONECT      O27    2 FE   C25
CONECT      N28    3 C8   C29 HN28
CONECT      C29    4 C11  N28  H29 H29A
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN26    1 N26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    SKZ             52
HETSYN     SKZ Schizokinen
HETNAM     SKZ [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-
HETNAM   2 SKZ kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-k
HETNAM   3 SKZ appaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-
HETNAM   4 SKZ oxoethyl}-4-oxobutanoato(6-)-kappaO]iron
FORMUL      SKZ    C16 H22 Fe1 N4 O9

RESIDUE   SL0     61
CONECT      C1     4 C2  H733 H731 H732
CONECT      C2     3 C1   O1   O2
CONECT      O1     1 C2
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   C5   H23
CONECT      C4     4 C3   O3   C10  H22
CONECT      O3     2 C4   H1
CONECT      C5     4 C3   O4   C8   H24
CONECT      O4     2 C5   C6
CONECT      C6     3 O4   O5   C7
CONECT      O5     1 C6
CONECT      C7     4 C6  H643 H642 H641
CONECT      C8     4 C5   C9   O6   H25
CONECT      C9     4 C8  H512 H513 H511
CONECT      O6     2 C8   C10
CONECT      C10    4 C4   O6   O7   H21
CONECT      O7     2 C10  C11
CONECT      C11    3 O7   C12  C13
CONECT      C12    3 C11  O8   C25
CONECT      O8     1 C12
CONECT      C13    3 C11  C14  O10
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H12
CONECT      C16    3 C15  C17  H13
CONECT      C17    3 C16  O9   C18
CONECT      O9     2 C17 H221
CONECT      C18    3 C17  C19  H15
CONECT      C19    3 C14  C18  H16
CONECT      O10    2 C13  C20
CONECT      C20    3 O10  C21  C25
CONECT      C21    3 C20  C22  H8
CONECT      C22    3 C21  O11  C23
CONECT      O11    2 C22 H231
CONECT      C23    3 C22  C24  H6
CONECT      C24    3 C23  C25  O12
CONECT      C25    3 C12  C20  C24
CONECT      O12    2 C24 H241
CONECT     H733    1 C1
CONECT     H731    1 C1
CONECT     H732    1 C1
CONECT      H23    1 C3
CONECT      H22    1 C4
CONECT      H1     1 O3
CONECT      H24    1 C5
CONECT     H643    1 C7
CONECT     H642    1 C7
CONECT     H641    1 C7
CONECT      H25    1 C8
CONECT     H512    1 C9
CONECT     H513    1 C9
CONECT     H511    1 C9
CONECT      H21    1 C10
CONECT      H12    1 C15
CONECT      H13    1 C16
CONECT      H15    1 C18
CONECT      H16    1 C19
CONECT      H8     1 C21
CONECT      H6     1 C23
CONECT     H221    1 O9
CONECT     H231    1 O11
CONECT     H241    1 O12
END   
HET    SL0             61
HETSYN     SL0 SL 0101-1
HETNAM     SL0 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl
HETNAM   2 SL0  3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside
FORMUL      SL0    C25 H24 O12

RESIDUE   SL1     76
CONECT      N1     3 C1   S    H1
CONECT      C1     4 N1   C2   N4   HA
CONECT      C2     3 C1   O1   N2
CONECT      O1     1 C2
CONECT      N2     3 C2   C3   C7
CONECT      C3     4 N2   C4  H3C1 H3C2
CONECT      C4     3 C3   O3   N3
CONECT      O3     1 C4
CONECT      N3     3 C4   C5   H3
CONECT      C5     4 N3   C6   C20  H5
CONECT      C6     3 C5   O2   H6
CONECT      O2     1 C6
CONECT      C7     3 N2   C9   C19
CONECT      C9     3 C7   C8   C16
CONECT      C8     3 C9   N4   C10
CONECT      N4     2 C1   C8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C9   C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C7   C18  H19
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  N5  H221 H222
CONECT      N5     3 C22  C23  HB
CONECT      C23    3 N5   N6   N7
CONECT      N6     3 C23 H6N1 H6N2
CONECT      N7     2 C23  H7
CONECT      S      4 N1   O4   O5   C24
CONECT      O4     1 S
CONECT      O5     1 S
CONECT      C24    4 S    C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HB     1 N5
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H7     1 N7
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    SL1             76
HETNAM     SL1 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-
HETNAM   2 SL1 {(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHY
HETNAM   3 SL1 DRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
FORMUL      SL1    C30 H33 N7 O5 S1

RESIDUE   SL2     66
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      O3B    2 PB   HO3
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H51' H52'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  H3' H22'
CONECT      C2'    4 C3'  C1'  O3' H21'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      N6     3 C6   H61  H62
CONECT      O3'    2 C2'  C1
CONECT      C1     3 O3'  OC   CA
CONECT      OC     1 C1
CONECT      CA     3 C1   CB   CE
CONECT      CB     3 CA   CC   HCB
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE1  CE2
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H22'    1 C3'
CONECT     H21'    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      HCB    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
xxCONECT      HO3    1 O3B
END   
HET    SL2             66
HETNAM     SL2 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL
HETNAM   2 SL2 ) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL2    C19 H28 N6 O11 P2

RESIDUE   SL3     66
CONECT      N6     3 C6   H61  H62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H21' H22'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H51' H52'
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O2A  O1A  O3A
CONECT      O2A    1 PA
CONECT      O1A    2 PA   HO3
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O1B  O3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB   HO1
CONECT      O3B    2 PB   HO2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  C1
CONECT      C1     3 O3'  OC   CA
CONECT      OC     1 C1
CONECT      CA     3 C1   CB   CE
CONECT      CB     3 CA   CC   HCB
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE2  CE1
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H21'    1 C2'
CONECT     H22'    1 C2'
CONECT      H4'    1 C4'
CONECT     H51'    1 C5'
CONECT     H52'    1 C5'
CONECT      H3'    1 C3'
CONECT      HCB    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
xxCONECT      HO1    1 O1B
xxCONECT      HO2    1 O3B
xxCONECT      HO3    1 O1A
END   
HET    SL3             66
HETNAM     SL3 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL
HETNAM   2 SL3 ) ADENOSINE 5'-DIPHOSPHATE
FORMUL      SL3    C19 H28 N6 O11 P2

RESIDUE   SL5     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 C5   CA   HN
CONECT      O      1 C
CONECT      C5     4 N    C6   OG1  H5
CONECT      C6     4 C5   O7   H6   H6A
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H8   H8A
CONECT      C9     4 C8   O10  H9A  H9B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      O10    2 C9  HO10
CONECT      OG1    2 C5   CB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HO10    1 O10
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    SL5             29
HETNAM     SL5 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxa
HETNAM   2 SL5 zolidine-4-carboxylic acid
FORMUL      SL5    C8 H15 N1 O5

RESIDUE   SL6     59
CONECT      CL2    1 C19
CONECT      C19    3 CL2  C18  C20
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C15
CONECT      C15    4 C16  C11 H151 H152
CONECT      C11    4 C15  C10  C14  C12
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  N8  H91C H92C
CONECT      C14    3 C11  O27  C22
CONECT      O27    1 C14
CONECT      C22    3 C14  C23  H22
CONECT      C23    3 C22  O28  C24
CONECT      O28    2 C23  H28
CONECT      C24    3 C23  O26  O25
CONECT      O26    2 C24  H26
CONECT      O25    1 C24
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N8  H131 H132
CONECT      N8     3 C9   C13  C7
CONECT      C7     4 N8   C2  H71C H72C
CONECT      C2     4 C7   C3   C1   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C1  H61C H62C
CONECT      C1     4 C2   C6  H11C H12C
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H22    1 C22
CONECT      H28    1 O28
CONECT      H26    1 O26
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    SL6             59
HETNAM     SL6 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)p
HETNAM   2 SL6 iperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic a
HETNAM   3 SL6 cid
FORMUL      SL6    C23 H30 Cl1 N1 O4

RESIDUE   SLA     33
CONECT      OXT    1 C6
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     3 C2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C1   N4   C6   C11
CONECT      C6     3 OXT  C5   O7
CONECT      O7     2 C6   HO7
CONECT      O8     2 C1   HO8
CONECT      C9     4 C2   H9   H9A  H9B
CONECT      O10    1 C3
CONECT      C11    4 C5   O12  C13  H11
CONECT      O12    2 C11 HO12
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    SLA             33
HETNAM     SLA (3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-m
HETNAM   2 SLA ethyl-5-oxo-D-proline
FORMUL      SLA    C10 H17 N1 O5

RESIDUE   SLB     40
CONECT      C1     3 C2   O1A  O1B
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9   H91  H92
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HN5
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HO7
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   HO9
CONECT      O10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HN5    1 N5
CONECT     HOB1    1 O1B
CONECT      HO2    1 O2
CONECT      HO4    1 O4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
END   
HET    SLB             40
HETSYN     SLB BETA-SIALIC ACID
HETNAM     SLB 5-N-ACETYL-BETA-D-NEURAMINIC ACID
FORMUL      SLB    C11 H19 N1 O9

RESIDUE   SLC     27
CONECT      C4     3 O1   C2   N
CONECT      O1     1 C4
CONECT      C2     3 C4   C3   C1
CONECT      C3     3 C2  H31C H32C
CONECT      C1     4 C2   SE  H11C H12C
CONECT      SE     2 C1   HSE
CONECT      N      3 C4   C8   C5
CONECT      C8     4 N    C9   C7   H8
CONECT      C9     3 C8   O3   O2
CONECT      O3     1 C9
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 N    C6  H51C H52C
CONECT      O2     2 C9   H2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HSE    1 SE
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H2     1 O2
END   
HET    SLC             27
HETSYN     SLC 1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE
HETNAM     SLC SELENO-CAPTOPRIL
FORMUL      SLC    C9 H13 N1 O3 Se1

RESIDUE   SLD     65
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   N1   C4
CONECT      C3     3 C1   C12  H3
CONECT      N1     3 C2   C5   C6
CONECT      C4     3 C2   C11  H4
CONECT      C5     4 N1   C7   H5   H5A
CONECT      C6     3 N1   O1   O3
CONECT      C7     4 C5   C8   O1   H7
CONECT      C8     4 C7   N2   H8   H8A
CONECT      O1     2 C6   C7
CONECT      N2     3 C8   C9   HN2
CONECT      C9     3 N2   C10  O2
CONECT      C10    4 C9   H10 H10A H10B
CONECT      O2     1 C9
CONECT      O3     1 C6
CONECT      C11    3 C4   C12  F1
CONECT      C12    3 C3   C11  C2B
CONECT      F1     1 C11
CONECT      C2B    3 C12  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      C5B    4 C4B  CAS  H5B H5BA
CONECT      CAS    4 C5B  N5S  HAS HASA
CONECT      N5S    3 CAS  C0S HN5S
CONECT      C0S    3 N5S  C9S  O2S
CONECT      C9S    4 C0S  C8S  H9S H9SA
CONECT      O2S    1 C0S
CONECT      C8S    3 C9S  C6S  H8S
CONECT      C1S    3 O1S  N2S  C6S
CONECT      O1S    1 C1S
CONECT      N2S    3 C1S  C3S HN2S
CONECT      C3S    3 N2S  O3S  N4S
CONECT      O3S    1 C3S
CONECT      N4S    2 C3S  C5S
CONECT      C5S    3 N4S  C7S  C6S
CONECT      C7S    4 C5S  H7S H7SA H7SB
CONECT      C6S    3 C8S  C1S  C5S
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN2    1 N2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HN5S    1 N5S
CONECT      H9S    1 C9S
CONECT     H9SA    1 C9S
CONECT      H8S    1 C8S
CONECT     HN2S    1 N2S
CONECT      H7S    1 C7S
CONECT     H7SA    1 C7S
CONECT     H7SB    1 C7S
END   
HET    SLD             65
HETNAM     SLD (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1
HETNAM   2 SLD ,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4
HETNAM   3 SLD -methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)pr
HETNAM   4 SLD opanamide
FORMUL      SLD    C25 H28 F1 N5 O6

RESIDUE   SLE     24
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   CH   C3   H2
CONECT      CH     4 C2   S    HH1  HH2
CONECT      S      2 CH   HS
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   CM   C5   H4
CONECT      CM     4 C4   HM1  HM2  HM3
CONECT      C5     4 C4   H51  H52  H53
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HS     1 S
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    SLE             24
HETNAM     SLE 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
FORMUL      SLE    C7 H14 O2 S1

RESIDUE   SLF    136
CONECT      C35    4 C34 H351 H352 H353
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    4 C32  C30 H311 H312
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  C28 H291 H292
CONECT      C28    4 C29  C27 H281 H282
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    4 C26  C24 H251 H252
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C21 H221 H222
CONECT      C21    4 C22  C20 H211 H212
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    3 C19  O2   N
CONECT      O2     1 C18
CONECT      N      3 C18  C1   HN
CONECT      C1     4 N    C    C2   H1
CONECT      C      4 C1   O    H1A  H2A
CONECT      O      2 C    C36
CONECT      C36    4 O    O8   C37  H36
CONECT      O8     2 C36  C40
CONECT      C40    4 O8   C41  C39  H40
CONECT      C41    4 C40  O9  H411 H412
CONECT      O9     2 C41  HO9
CONECT      C39    4 C40  O7   C38  H39
CONECT      O7     2 C39  HO7
CONECT      C38    4 C39  O5   C37  H38
CONECT      O5     2 C38  S
CONECT      S      4 O5   O6   O12  O13
CONECT      O6     2 S    HO6
CONECT      O12    1 S
CONECT      O13    1 S
CONECT      C37    4 C36  C38  O4   H37
CONECT      O4     2 C37  HO4
CONECT      C2     4 C1   O1   C3   H2
CONECT      O1     2 C2   HO1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C
CONECT      H2A    1 C
CONECT      H36    1 C36
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      HO9    1 O9
CONECT      H39    1 C39
CONECT      HO7    1 O7
CONECT      H38    1 C38
CONECT      HO6    1 O6
CONECT      H37    1 C37
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    SLF            136
HETNAM     SLF SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSIN
HETNAM   2 SLF E
FORMUL      SLF    C42 H81 N1 O11 S1

RESIDUE   SLI     27
CONECT      N      3 C7   C8   HN
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C7
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N    C2   O2
CONECT      C8     3 N    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    SLI             27
HETNAM     SLI 2-hydroxy-N-phenylbenzamide
FORMUL      SLI    C13 H11 N1 O2

RESIDUE   SLL     35
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CK     4 CL   CX   HK   HKA
CONECT      CL     4 CK   CP   HL   HLA
CONECT      CP     3 CL   OP1  OP2
CONECT      CX     3 CK   OX   NZ
CONECT      OX     1 CX
CONECT      NZ     3 CE   CX   HNZ
CONECT      OP1    1 CP
CONECT      OP2    2 CP  HOP2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HK     1 CK
CONECT      HKA    1 CK
CONECT      HL     1 CL
CONECT      HLA    1 CL
CONECT      HNZ    1 NZ
CONECT     HOP2    1 OP2
CONECT      HXT    1 OXT
END   
HET    SLL             35
HETSYN     SLL 6-N-succinyl-L-lysine
HETNAM     SLL (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexano
HETNAM   2 SLL ic acid
FORMUL      SLL    C10 H18 N2 O5

RESIDUE   SLM     41
CONECT      C1     3 C2   O1A  N1
CONECT      C2     4 C1   C3   O2   O6
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   N5   H5
CONECT      C6     4 C5   C7   O6   H6
CONECT      C7     4 C6   C8   O7   H7
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   O9  H91C H92C
CONECT      C10    3 C11  N5   O10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N5     3 C5   C10  HB
CONECT      O1A    1 C1
CONECT      O2     2 C2   H2
CONECT      O4     2 C4   HA
CONECT      O6     2 C2   C6
CONECT      O7     2 C7   HC
CONECT      O8     2 C8   HD
CONECT      O9     2 C9   H9
CONECT      N1     3 C1  H11N H12N
CONECT      O10    1 C10
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA     1 O4
CONECT      H6     1 C6
CONECT      HB     1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HC     1 O7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HD     1 O8
CONECT      H9     1 O9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    SLM             41
HETSYN     SLM (2S,4S,5R,6R)-5-ACETAMIDO-2,4-DIHYDROXY-6-[(1R,2R)-1,2,
HETSYN   2 SLM 3-TRIHYDROXYPROPYL]OXANE-2-CARBOXAMIDE
HETNAM     SLM SIALYLAMIDE
FORMUL      SLM    C11 H20 N2 O8

RESIDUE   SLN     67
CONECT      O1B    2 PB   H1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O2
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O2     2 PA   C2'
CONECT      C2'    4 O2   C1A  C1'  H21
CONECT      C1A    4 C2'  NB  H1AA H2AA
CONECT      NB     3 C1A  C1B  HNB
CONECT      C1B    3 NB   OC   CA
CONECT      OC     1 C1B
CONECT      CA     4 C1B  CB   CE   HCA
CONECT      CB     4 CA   CC  HCB1 HCB2
CONECT      CC     4 CB   CC1  CC2  ND
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      ND     3 CC   OR   CE
CONECT      OR     2 ND   HOR
CONECT      CE     4 CA   ND   CE1  CE2
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      C1'    4 C2'  N1   H11  H12
CONECT      N1     3 C1'  CB1  HN1
CONECT      CB1    3 N1   CB2  CB6
CONECT      CB2    3 CB1  NN1  CB3
CONECT      NN1    3 CB2  ON1  ON2
CONECT      ON1    1 NN1
CONECT      ON2    1 NN1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  NA1  CB5
CONECT      NA1    2 CB4  NA2
CONECT      NA2    2 NA1  NA3
CONECT      NA3    1 NA2
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT      H21    1 C2'
CONECT     H1AA    1 C1A
CONECT     H2AA    1 C1A
CONECT      HNB    1 NB
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT      H11    1 C1'
CONECT      H12    1 C1'
CONECT      HN1    1 N1
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
END   
HET    SLN             67
HETSYN     SLN (SL-NANDP)
HETNAM     SLN 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAM
HETNAM   2 SLN ETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE
FORMUL      SLN    C18 H29 N7 O11 P2

RESIDUE   SLO     43
CONECT      F      1 C12
CONECT      S      4 O3   O4   C16  C20
CONECT      C1     3 C3   C4   C6
CONECT      O1     2 C17  HO1
CONECT      C2     3 C3   C5   C7
CONECT      O2     1 C17
CONECT      C3     3 C1   C2   C10
CONECT      O3     1 S
CONECT      C4     3 C1   C5   C8
CONECT      O4     1 S
CONECT      C5     3 C2   C4   C9
CONECT      C6     4 C1   C17  H6   H6A
CONECT      C7     3 C2   C11  H7
CONECT      C8     3 C4   C12  H8
CONECT      C9     3 C5   C13  H9
CONECT      C10    4 C3   H10 H10A H10B
CONECT      C11    3 C7   C14  C15
CONECT      C12    3 F    C8   C13
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C11  C18  H14
CONECT      C15    3 C11  C19  H15
CONECT      C16    3 S    C18  C19
CONECT      C17    3 O1   O2   C6
CONECT      C18    3 C14  C16  H18
CONECT      C19    3 C15  C16  H19
CONECT      C20    4 S    H20 H20A H20B
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    SLO             43
HETSYN     SLO sulindac sulfone
HETNAM     SLO 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl
HETNAM   2 SLO )methylidene]inden-1-yl]ethanoic acid
FORMUL      SLO    C20 H17 F1 O4 S1

RESIDUE   SLP     12
CONECT      SE     2 C2   HSE
CONECT      O1     1 C7
CONECT      C2     4 SE   C6   H2   H2A
CONECT      O2     2 C7   HO2
CONECT      C6     4 C2   C7   H6   H6A
CONECT      C7     3 O1   O2   C6
CONECT      HSE    1 SE
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    SLP             12
HETNAM     SLP 3-selanylpropanoic acid
FORMUL      SLP    C3 H6 O2 Se1

RESIDUE   SLQ     61
CONECT      N1     2 C2   C6
CONECT      O1     2 C15  HO1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   C12  HN2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CA'  HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      C9     4 N9   C10  C11  H9
CONECT      N9     3 C4   C8   C9
CONECT      C1'    3 C2'  C6'  CA'
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    4 N2   C13  C15  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 O1   C12  H15 H15A
CONECT      C1B    3 N1B  C2B  C4'
CONECT      N1B    2 C1B  C5B
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4'    3 C1B  C3'  C5'
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C5B    3 N1B  C4B  H5B
CONECT      C6'    3 C1'  C5'  H6'
CONECT      CA'    4 N6   C1'  HA' HA'A
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2'    1 C2'
CONECT      H2B    1 C2B
CONECT      H3'    1 C3'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT      H6'    1 C6'
CONECT      HA'    1 CA'
CONECT     HA'A    1 CA'
END   
HET    SLQ             61
HETNAM     SLQ (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)ami
HETNAM   2 SLQ no]-9H-purin-2-yl}amino)butan-1-ol
FORMUL      SLQ    C24 H29 N7 O1

RESIDUE   SLR     33
CONECT      OXT    1 C6
CONECT      C1     4 C2   C5   O8   H1
CONECT      C2     4 C1   C3   C9   H2
CONECT      C3     3 C2   N4   O10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     4 C1   N4   C6   C11
CONECT      C6     3 OXT  C5   O7
CONECT      O7     2 C6   HO7
CONECT      O8     2 C1   HO8
CONECT      C9     4 C2   H9   H9A  H9B
CONECT      O10    1 C3
CONECT      C11    4 C5   O12  C13  H11
CONECT      O12    2 C11 HO12
CONECT      C13    4 C11  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT      HO7    1 O7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    SLR             33
HETNAM     SLR (3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-m
HETNAM   2 SLR ethyl-5-oxo-D-proline
FORMUL      SLR    C10 H17 N1 O5

RESIDUE   SLT     82
CONECT      O17    1 C17
CONECT      C17    3 O17  C18  N12
CONECT      C18    4 C17 H181 H182 H183
CONECT      N12    3 C17  C12  H11
CONECT      C12    4 N12  C13  C11  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C9
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H9
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  H10
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16  H16
CONECT      C11    4 C12  O11  C10  H17
CONECT      O11    2 C11  H18
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 O13  C10  C19  O9
CONECT      C19    3 C9   O20  O19
CONECT      O20    2 C19  H20
CONECT      O19    1 C19
CONECT      O9     2 C9   C3
CONECT      C3     4 O9   C4   C2   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      O4     2 C4   HO4
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 O5   C2   O1   H1
CONECT      O1     2 C1   C4A
CONECT      C4A    4 O1   C5A  C3A  H4A
CONECT      C5A    4 C4A  O5A  C6A  H5A
CONECT      O5A    2 C5A  C1A
CONECT      C6A    4 C5A  O6A H6A1 H6A2
CONECT      O6A    2 C6A  H6A
CONECT      C3A    4 C4A  O3A  C2A  H3A
CONECT      O3A    2 C3A  H6
CONECT      C2A    4 C3A  O2A  C1A  H2A
CONECT      O2A    2 C2A  H7
CONECT      C1A    4 O5A  C2A  O1A  H1A
CONECT      O1A    2 C1A  H8
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H11    1 N12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H9     1 O14
CONECT      H15    1 C15
CONECT      H10    1 O15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H16    1 O16
CONECT      H17    1 C11
CONECT      H18    1 O11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H20    1 O20
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT      H6A    1 O6A
CONECT      H3A    1 C3A
CONECT      H6     1 O3A
CONECT      H2A    1 C2A
CONECT      H7     1 O2A
CONECT      H1A    1 C1A
CONECT      H8     1 O1A
END   
HET    SLT             82
HETSYN     SLT LACTOSE SIALIC ACID; ALPHA(2,3) SIALYL LACTOSE
HETNAM     SLT 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-
HETNAM   2 SLT BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE
FORMUL      SLT    C23 H39 N1 O19

RESIDUE   SLU     58
CONECT      O39    1 C16
CONECT      C16    3 O39  C14  N40
CONECT      C14    3 C16  N15  C13
CONECT      N15    2 C14  C11
CONECT      C13    3 C14  S12  H13
CONECT      S12    2 C13  C11
CONECT      C11    3 N15  S12  C8
CONECT      C8     3 C11  S9   N7
CONECT      S9     2 C8   C4
CONECT      C4     3 S9   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O10  C1
CONECT      O10    2 C6   H10
CONECT      C3     3 C4   N7   C2
CONECT      N7     2 C8   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   H1
CONECT      N40    3 C16  S17  H40
CONECT      S17    4 N40  O18  O19  O20
CONECT      O18    1 S17
CONECT      O19    1 S17
CONECT      O20    2 S17  C21
CONECT      C21    4 O20  C22 H211 H212
CONECT      C22    4 C21  C23  O26  H22
CONECT      C23    4 C22  O27  C24  H23
CONECT      O27    2 C23  H27
CONECT      C24    4 C23  O28  C25  H24
CONECT      O28    2 C24  H28
CONECT      C25    4 C24  O26  N35  H25
CONECT      O26    2 C22  C25
CONECT      N35    3 C25  C32  C36
CONECT      C32    3 N35  N31  C33
CONECT      N31    2 C32  C30
CONECT      C30    3 N31  N29  H30
CONECT      N29    2 C30  C34
CONECT      C33    3 C32  C34  N37
CONECT      C34    3 N29  C33  N38
CONECT      N38    3 C34 H381 H382
CONECT      N37    2 C33  C36
CONECT      C36    3 N35  N37  H36
CONECT      H13    1 C13
CONECT      H5     1 C5
CONECT      H10    1 O10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H40    1 N40
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H27    1 O27
CONECT      H24    1 C24
CONECT      H28    1 O28
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT     H381    1 N38
CONECT     H382    1 N38
CONECT      H36    1 C36
END   
HET    SLU             58
HETNAM     SLU 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
FORMUL      SLU    C21 H18 N8 O8 S3

RESIDUE   SLX     45
CONECT      C1     3 C2   C9   C14
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C5   O4
CONECT      C5     3 C3   C8   O6
CONECT      C8     3 C5   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C14  C13
CONECT      C14    4 C1   N12  C16  H14
CONECT      C16    4 C14  C17  H16 H16A
CONECT      C17    3 C16  C25  C18
CONECT      C25    3 C17  C24  H25
CONECT      C24    3 C25  C21  H24
CONECT      C21    3 C24  O22  C19
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  H23 H23A H23B
CONECT      C19    3 C21  O20  C18
CONECT      O20    2 C19 HO20
CONECT      C18    3 C17  C19  C13
CONECT      C13    4 N12  C18  H13 H13A
CONECT      O6     2 C5   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      O4     2 C3   HO4
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO20    1 O20
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HO4    1 O4
END   
HET    SLX             45
HETSYN     SLX (S)-scoulerine
HETNAM     SLX (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino
HETNAM   2 SLX [3,2-a]isoquinoline-2,9-diol
FORMUL      SLX    C19 H21 N1 O4

RESIDUE   SLZ     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HXT    1 OXT
END   
HET    SLZ             22
HETNAM     SLZ L-THIALYSINE
FORMUL      SLZ    C5 H12 N2 O2 S1

RESIDUE    SM      1
END   
HET    SM               1
HETNAM     SM  SAMARIUM (III) ION
FORMUL      SM     Sm1 3+

RESIDUE   SM1     61
CONECT      N6     3 C18 H6N1 H6N2
CONECT      C18    3 N6   N5   N4
CONECT      N5     2 C18  H51
CONECT      N4     3 C18  C14  H4
CONECT      C14    3 N4   C13  C15
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  H12
CONECT      C17    3 C12  C16  C11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C11    4 C17  N3  H111 H112
CONECT      N3     3 C11  C10  H3
CONECT      C10    3 N3   O5   C8
CONECT      O5     1 C10
CONECT      C8     4 C10  C22  N2   H8
CONECT      C22    4 C8  H221 H222 H223
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   C5   O4
CONECT      C5     4 C7   C6   N1   H5
CONECT      C6     4 C5   O3  H6C1 H6C2
CONECT      O3     2 C6   HA
CONECT      N1     3 C5   S1   H1
CONECT      O4     1 C7
CONECT      O2     1 S1
CONECT      S1     4 N1   O2   O1   C1
CONECT      O1     1 S1
CONECT      C1     4 S1   C4  H1C1 H1C2
CONECT      C4     3 C1   C19  C3
CONECT      C19    3 C4   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C2   H21
CONECT      C2     3 C21  C3   HC
CONECT      C3     3 C4   C2   HB
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
CONECT      H51    1 N5
CONECT      H4     1 N4
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H3     1 N3
CONECT      H8     1 C8
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H2     1 N2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HA     1 O3
CONECT      H1     1 N1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HC     1 C2
CONECT      HB     1 C3
END   
HET    SM1             61
HETNAM     SM1 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AM
HETNAM   2 SM1 INO}BENZYL)-L-ALANINAMIDE
FORMUL      SM1    C21 H28 N6 O5 S1

RESIDUE   SM2     36
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  SAD  HAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    3 CAF  SAD  CAG
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  B    CAL  HAK
CONECT      B      3 CAK  OAT  OAO
CONECT      OAT    2 B    HAT
CONECT      OAO    2 B    HAO
CONECT      CAL    3 CAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  HAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAS  HAN
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAR    3 CAQ  CAS  CAU
CONECT      CAU    3 CAR  OAW  OAV
CONECT      OAW    1 CAU
CONECT      OAV    2 CAU  HAV
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 OAT
CONECT      HAO    1 OAO
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAV    1 OAV
END   
HET    SM2             36
HETNAM     SM2 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYL
HETNAM   2 SM2 BORONIC ACID
FORMUL      SM2    C14 H14 B1 N1 O5 S1

RESIDUE   SM3     33
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  SAD  HAB
CONECT      SAD    2 CAB  CAE
CONECT      CAE    3 CAF  SAD  CAG
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK  HAJ
CONECT      CAK    4 NAJ  B    CAL  HAK
CONECT      B      3 CAK  OAT  OAO
CONECT      OAT    2 B    HAT
CONECT      OAO    2 B    HAO
CONECT      CAL    3 CAK  CAQ  CAM
CONECT      CAQ    3 CAL  CAR  HAQ
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAS  HAN
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAT    1 OAT
CONECT      HAO    1 OAO
CONECT      HAQ    1 CAQ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
END   
HET    SM3             33
HETNAM     SM3 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACI
HETNAM   2 SM3 D
FORMUL      SM3    C13 H14 B1 N1 O3 S1

RESIDUE   SM4     40
CONECT      O24    2 C22 HO24
CONECT      C22    3 O24  O23  C21
CONECT      O23    1 C22
CONECT      C21    3 C22  CAU  H21
CONECT      CAU    3 C21  CAR  HAU
CONECT      CAR    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAR  CAL  HAQ
CONECT      CAS    3 CAR  CAN  HAS
CONECT      CAN    3 CAS  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAQ  CAM  CAK
CONECT      CAK    4 CAL  B    N    HAK
CONECT      B      3 CAK  OAT  OAO
CONECT      OAT    2 B   HOAT
CONECT      OAO    2 B   HOAO
CONECT      N      3 CAK  CAH  HN
CONECT      CAH    3 N    OAI  CAG
CONECT      OAI    1 CAH
CONECT      CAG    4 CAH  CAE HAG1 HAG2
CONECT      CAE    3 CAG  CAF  SAD
CONECT      CAF    3 CAE  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  SAD  HAB
CONECT      SAD    2 CAE  CAB
CONECT     HO24    1 O24
CONECT      H21    1 C21
CONECT      HAU    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT     HOAT    1 OAT
CONECT     HOAO    1 OAO
CONECT      HN     1 N
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
END   
HET    SM4             40
HETSYN     SM4 (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]
HETSYN   2 SM4 METHYL}PHENYL)ACRYLIC ACID
HETNAM     SM4 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVIN
HETNAM   2 SM4 YL)-PHENYL) METHYLBORONIC ACID
FORMUL      SM4    C16 H16 B1 N1 O5 S1

RESIDUE   SM5     51
CONECT      C18    4 N4   C19  C23  H18
CONECT      N4     3 C18  N3   C5
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C17  C1
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  C24
CONECT      C15    3 C14  C16  C26
CONECT      C11    3 C10  C6   H11
CONECT      N3     2 N4   C2
CONECT      C10    3 C11  N9   H10
CONECT      C8     3 C7   N9   H8
CONECT      C22    4 N21  C23 H122 H222
CONECT      C7     3 C8   C6   H7
CONECT      C5     3 N4   C1   H5
CONECT      C6     3 C11  C7   C2
CONECT      C1     3 C12  C5   C2
CONECT      C19    4 C18  C20 H119 H219
CONECT      C20    4 C19  N21 H120 H220
CONECT      C2     3 N3   C6   C1
CONECT      N9     2 C10  C8
CONECT      N21    3 C22  C20 H121
CONECT      C23    4 C18  C22 H123 H223
CONECT      C24    4 C16  C25  H24  H22
CONECT      C25    4 C24  C26  H25  H23
CONECT      C26    3 C15  C25  N27
CONECT      N27    2 C26  O28
CONECT      O28    2 N27 HO28
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT     H121    1 N21
CONECT      H22    1 C24
CONECT      H23    1 C25
END   
HET    SM5             51
HETNAM     SM5 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl
HETNAM   2 SM5 )-2,3-dihydro-1H-inden-1-one oxime
FORMUL      SM5    C22 H23 N5 O1

RESIDUE   SM6     43
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   N12
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C2   C8   H9
CONECT      N10    3 C4   C11 HN10
CONECT      C11    3 N10  C13  C16
CONECT      N12    3 C7   O23 HN12
CONECT      C13    3 C11  C14  C19
CONECT      C14    3 C13  S15  C22
CONECT      S15    2 C14  C16
CONECT      C16    3 C11  S15  C17
CONECT      C17    3 C16  O18  O24
CONECT      O18    1 C17
CONECT      C19    3 C13  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C14  N21  H22
CONECT      O23    2 N12 HO23
CONECT      O24    2 C17  C26
CONECT      C25    4 C26  H25 H25A H25B
CONECT      C26    4 O24  C25  H26 H26A
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     HO23    1 O23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H8A    1 C8
END   
HET    SM6             43
HETNAM     SM6 ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2
HETNAM   2 SM6 ,3-c]pyridine-2-carboxylate
FORMUL      SM6    C19 H17 N3 O3 S1

RESIDUE   SM7     49
CONECT      C1     3 C2   C5   C6
CONECT      C2     3 C1   N3   C7
CONECT      N3     2 C2   N4
CONECT      N4     3 N3   C5   C13
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 C1   C19  C23
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 N4   C14  C18  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    3 C6   C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C6   C22  H23
CONECT      C24    3 C21  C25  N27
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C22  C25  H26
CONECT      N27    2 C24  N28
CONECT      N28    2 N27  C29
CONECT      C29    3 C25  N28  H29
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
END   
HET    SM7             49
HETNAM     SM7 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]
HETNAM   2 SM7 indeno[1,2-c]pyrazole
FORMUL      SM7    C23 H20 N6

RESIDUE   SM8    108
CONECT      CL4    1 C4G
CONECT      C4G    3 CL4  C4F  C4H
CONECT      C4F    3 C4G  O4B  C4E
CONECT      O4B    2 C4F HO4B
CONECT      C4E    3 C4F  C4D  H4E
CONECT      C4D    3 C4E  C4C  H4D
CONECT      C4C    3 C4D  C4H  C4B
CONECT      C4H    3 C4G  C4C  O4C
CONECT      O1D    2 C1H HO1D
CONECT      O4C    2 C4H  C4I
CONECT      C4I    3 O4C  O4D  C4A
CONECT      O4D    1 C4I
CONECT      C4B    3 C4C  O4A  C4A
CONECT      O4A    2 C4B HO4A
CONECT      C4A    3 C4I  C4B  N4
CONECT      C1D    4 C1C  O1B  C1E  H1D
CONECT      N4     3 C4A  C3J  HN4
CONECT      C3J    3 N4   O3B  C3I
CONECT      O3B    1 C3J
CONECT      C3I    3 C3J  C3H  H3I
CONECT      C3H    3 C3I  C3G  H3H
CONECT      C1N    4 C1O  O1F  C1H  C1M
CONECT      C3G    3 C3H  C3F  H3G
CONECT      C3F    3 C3G  C3E  H3F
CONECT      C3E    3 C3F  C3D  H3E
CONECT      C3D    3 C3E  C3C  H3D
CONECT      C3C    3 C3D  C3B  H3C
CONECT      C3B    3 C3C  C3A  H3B
CONECT      C3A    3 C3B  O3A  O2D
CONECT      O3A    1 C3A
CONECT      O2D    2 C3A  C2C
CONECT      C2C    4 O2D  C2D  C2B  H2C
CONECT      C2D    4 C2C  O2B  C2E  H2D
CONECT      O2B    2 C2D  C2G
CONECT      C2G    3 O2B  C2H  O2C
CONECT      C2H    4 C2G H12H H22H H32H
CONECT      O2C    1 C2G
CONECT      C2E    4 C2D  C2F  O2A  H2E
CONECT      C2F    4 C2E H12F H22F H32F
CONECT      O2A    2 C2E  C2A
CONECT      C2B    4 C2C  C2A H12B H22B
CONECT      C2A    4 O2A  C2B  C1A  H2A
CONECT      C1A    3 C2A  C1S  C1B
CONECT      C1S    3 C1A  C1R  H1S
CONECT      C1R    3 C1S  C1Q  H1R
CONECT      C1Q    3 C1R  C1P  C1C
CONECT      C1P    3 C1Q  O1G  C1O
CONECT      O1G    1 C1P
CONECT      C1B    3 C1A  O1A  C1C
CONECT      O1A    2 C1B HO1A
CONECT      C1C    3 C1D  C1Q  C1B
CONECT      O1B    2 C1D HO1B
CONECT      C1E    4 C1D  O1H  C1O  C1F
CONECT      O1H    2 C1E  C1O
CONECT      C1O    4 C1N  C1P  C1E  O1H
CONECT      O1F    2 C1N HO1F
CONECT      C1F    4 C1E  O4E  C1G  H1F
CONECT      O4E    2 C1F HO4E
CONECT      C1G    4 C1F  C1H H11G H21G
CONECT      C1H    4 O1D  C1N  C1G  C1J
CONECT      C1J    4 C1H  C1I H11J H21J
CONECT      C1I    3 C1J  C1K  C1L
CONECT      C1K    4 C1I H11K H21K H31K
CONECT      C1L    3 C1I  C1M  H1L
CONECT      C1M    3 C1N  C1L  O1C
CONECT      O1C    1 C1M
CONECT      HN4    1 N4
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT     HO1D    1 O1D
CONECT      H1F    1 C1F
CONECT     HO1F    1 O1F
CONECT     H11G    1 C1G
CONECT     H21G    1 C1G
CONECT     H11J    1 C1J
CONECT     H21J    1 C1J
CONECT     H11K    1 C1K
CONECT     H21K    1 C1K
CONECT     H31K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H2A    1 C2A
CONECT     H12B    1 C2B
CONECT     H22B    1 C2B
CONECT      H2C    1 C2C
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT     H12F    1 C2F
CONECT     H22F    1 C2F
CONECT     H32F    1 C2F
CONECT     H12H    1 C2H
CONECT     H22H    1 C2H
CONECT     H32H    1 C2H
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H3E    1 C3E
CONECT      H3F    1 C3F
CONECT      H3G    1 C3G
CONECT      H3H    1 C3H
CONECT      H3I    1 C3I
CONECT     HO4A    1 O4A
CONECT     HO4B    1 O4B
CONECT      H4D    1 C4D
CONECT      H4E    1 C4E
CONECT     HO4E    1 O4E
END   
HET    SM8            108
HETNAM     SM8 SIMOCYCLINONE D8
FORMUL      SM8    C46 H42 Cl1 N1 O18

RESIDUE   SM9     84
CONECT      C1     4 C2   N20  H1   H1A
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   N5   H3   H3A
CONECT      O4     2 C2   HO4
CONECT      N5     3 C3   C6   S39
CONECT      C6     4 N5   C7   H6   H6A
CONECT      C7     4 C6   O36  H7   H7A
CONECT      C8     3 C9   C13  S39
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C9   H15 H15A H15B
CONECT      C16    4 C17  C21  C22  C25
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C1   C19  C21
CONECT      C21    4 C16  N20  H21 H21A
CONECT      C22    4 C16  C23  H22 H22A
CONECT      C23    4 C22  N24  H23 H23A
CONECT      N24    3 C23  C25  C26
CONECT      C25    4 C16  N24  H25 H25A
CONECT      C26    3 N24  C27  N31
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  N29  C35
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  N31  H30
CONECT      N31    2 C26  C30
CONECT      C32    3 C27  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      O36    2 C7   C38
CONECT      C37    4 C38  H37 H37A H37B
CONECT      C38    4 O36  C37  H38 H38A
CONECT      S39    4 N5   C8   O40  O41
CONECT      O40    1 S39
CONECT      O41    1 S39
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
END   
HET    SM9             84
HETNAM     SM9 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazol
HETNAM   2 SM9 in-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimeth
HETNAM   3 SM9 ylbenzenesulfonamide
FORMUL      SM9    C31 H43 N5 O4 S1

RESIDUE   SMA     79
CONECT      C2     3 C3   C9   O1
CONECT      C3     3 C2   C3M  C4
CONECT      C3M    4 C3   H1   H2   H3
CONECT      C4     3 C3   C4A  O4
CONECT      C4A    3 C4   C5   C8A
CONECT      C5     3 C4A  C6   O5
CONECT      C5M    4 O5   H4   H5   H6
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   C8   O7
CONECT      C7M    4 O7   H8   H9   H10
CONECT      C8     3 C7   C8A  O8
CONECT      C8A    3 C4A  C8   O1
CONECT      C9     4 C2   C10  H11  H12
CONECT      C10    4 C9   C11  H13  H14
CONECT      C11    4 C10  C12  C22  H15
CONECT      C12    4 C11  C13  O12  H16
CONECT      C13    4 C12  C14  C24  H17
CONECT      C14    4 C13  C15  O14  H18
CONECT      C15    3 C14  C16  H19
CONECT      C16    3 C15  C17  H21
CONECT      C17    3 C16  C18  H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C18  C20  C26
CONECT      C20    3 C19  C21  H25
CONECT      C21    4 C20  H26  H27  H28
CONECT      C22    4 C11  H29  H30  H31
CONECT      C23    4 O12  H32  H33  H34
CONECT      C24    4 C13  H35  H36  H37
CONECT      C25    4 O14  H38  H39  H40
CONECT      C26    4 C19  H41  H42  H43
CONECT      O1     2 C2   C8A
CONECT      O4     1 C4
CONECT      O5     2 C5   C5M
CONECT      O7     2 C7   C7M
CONECT      O8     2 C8   H44
CONECT      O12    2 C12  C23
CONECT      O14    2 C14  C25
CONECT      H1     1 C3M
CONECT      H2     1 C3M
CONECT      H3     1 C3M
CONECT      H4     1 C5M
CONECT      H5     1 C5M
CONECT      H6     1 C5M
CONECT      H7     1 C6
CONECT      H8     1 C7M
CONECT      H9     1 C7M
CONECT      H10    1 C7M
CONECT      H11    1 C9
CONECT      H12    1 C9
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H21    1 C16
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H25    1 C20
CONECT      H26    1 C21
CONECT      H27    1 C21
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C22
CONECT      H31    1 C22
CONECT      H32    1 C23
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 C24
CONECT      H37    1 C24
CONECT      H38    1 C25
CONECT      H39    1 C25
CONECT      H40    1 C25
CONECT      H41    1 C26
CONECT      H42    1 C26
CONECT      H43    1 C26
CONECT      H44    1 O8
END   
HET    SMA             79
HETNAM     SMA STIGMATELLIN A
FORMUL      SMA    C30 H42 O7

RESIDUE   SMB     17
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C5   H3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     3 C3   O1   O2
CONECT      O1     2 C5   HO1
CONECT      O2     1 C5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      HO1    1 O1
END   
HET    SMB             17
HETNAM     SMB 2-METHYLBUTANOIC ACID
FORMUL      SMB    C5 H10 O2

RESIDUE   SMC     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CS
CONECT      CS     4 SG  HCS1 HCS2 HCS3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HCS1    1 CS
CONECT     HCS2    1 CS
CONECT     HCS3    1 CS
CONECT      HXT    1 OXT
END   
HET    SMC             17
HETNAM     SMC S-METHYLCYSTEINE
FORMUL      SMC    C4 H9 N1 O2 S1

RESIDUE   SMD     48
CONECT      O12    2 C12  H5
CONECT      C12    4 O12  C13  C11  H12
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  H4
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H3
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  O16 H161 H162
CONECT      O16    2 C16  H16
CONECT      O15    2 C15  C11
CONECT      C11    4 C12  O15  S22  H11
CONECT      S22    2 C11  C22
CONECT      C22    4 S22  C21  C23  H22
CONECT      C21    4 C22  O21  O25  H21
CONECT      O21    2 C21  C27
CONECT      C27    4 O21 H271 H272 H273
CONECT      O25    2 C21  C25
CONECT      C23    4 C22  O23  C24  H23
CONECT      O23    2 C23  H2
CONECT      C24    4 C23  O24  C25  H24
CONECT      O24    2 C24  H1
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  O26 H261 H262
CONECT      O26    2 C26  H26
CONECT      H5     1 O12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H4     1 O13
CONECT      H14    1 C14
CONECT      H3     1 O14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H16    1 O16
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H23    1 C23
CONECT      H2     1 O23
CONECT      H24    1 C24
CONECT      H1     1 O24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H26    1 O26
END   
HET    SMD             48
HETNAM     SMD METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANN
HETNAM   2 SMD OPYRANOSIDE
FORMUL      SMD    C13 H24 O10 S1

RESIDUE   SME     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   S    HG2  HG3
CONECT      S      3 CG   OE   CE
CONECT      OE     1 S
CONECT      CE     4 S    HE1  HE2  HE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HXT    1 OXT
END   
HET    SME             21
HETNAM     SME METHIONINE SULFOXIDE
FORMUL      SME    C5 H11 N1 O3 S1

RESIDUE   SMF     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 CZ   S    HH2  HH3
CONECT      S      4 CH   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HO3    1 O3
CONECT      HXT    1 OXT
END   
HET    SMF             30
HETNAM     SMF 4-SULFOMETHYL-L-PHENYLALANINE
FORMUL      SMF    C10 H13 N1 O5 S1

RESIDUE   SMG     31
CONECT      O61    2 C6   H61
CONECT      O62    1 C6
CONECT      C6     3 O61  O62  C5
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      O31    1 C3
CONECT      C3     3 C4   O31  N1
CONECT      N1     3 C3   C1   HN1
CONECT      O11    1 C2
CONECT      O12    2 C2   H12
CONECT      C2     3 O11  O12  C1
CONECT      C1     4 N1   C2   CB   H1
CONECT      CB     4 C1   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     2 CG   CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      H61    1 O61
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN1    1 N1
CONECT      H12    1 O12
CONECT      H1     1 C1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
END   
HET    SMG             31
HETNAM     SMG N-SUCCINYL METHIONINE
FORMUL      SMG    C9 H15 N1 O5 S1

RESIDUE   SMH     76
CONECT      C1     3 C2   C6   O16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      O7     2 C4   C8
CONECT      C8     4 O7   C9   C11  C15
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C5   C9   O17
CONECT      C11    4 C8   N12  H11 H11A
CONECT      N12    3 C11  C13  C18
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C8   C14  H15 H15A
CONECT      O16    2 C1  HO16
CONECT      O17    1 C10
CONECT      C18    4 N12  C19  H18 H18A
CONECT      C19    4 C18  O20  C21  H19
CONECT      O20    2 C19 HO20
CONECT      C21    4 C19  N22  H21 H21A
CONECT      N22    3 C21  C23  S33
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 C23  O36  H24 H24A
CONECT      C25    3 C26  C30  S33
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 C26  H32 H32A H32B
CONECT      S33    4 N22  C25  O34  O35
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      O36    2 C24  C38
CONECT      C37    4 C38  H37 H37A H37B
CONECT      C38    4 O36  C37  H38 H38A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HO16    1 O16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
END   
HET    SMH             76
HETNAM     SMH N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4
HETNAM   2 SMH -oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-
HETNAM   3 SMH yl]propyl}-2,6-dimethylbenzenesulfonamide
FORMUL      SMH    C28 H38 N2 O7 S1

RESIDUE   SMI     50
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C2M  C3   H2
CONECT      C2M    4 C2   H2M H2MA H2MB
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   O4A  O4B
CONECT      C5     4 C4   O5   C6   O1B
CONECT      O5     2 C5   HO5
CONECT      C6     4 O1   C5   O2B  H6
CONECT      O1B    2 C5   C7
CONECT      O2B    2 C6   C12
CONECT      C7     4 O1B  C8   C12  H7
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   C8M  HN8
CONECT      C8M    4 N8   H8M H8MA H8MB
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   N10  C11  H10
CONECT      N10    3 C10  C1M HN10
CONECT      C1M    4 N10  H1M H1MA H1MB
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    4 O2B  C7   C11  H12
CONECT      O4A    2 C4  HO4A
CONECT      O4B    2 C4  HO4B
CONECT      H2     1 C2
CONECT      H2M    1 C2M
CONECT     H2MA    1 C2M
CONECT     H2MB    1 C2M
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HN10    1 N10
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     H1MB    1 C1M
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT     HO4A    1 O4A
CONECT     HO4B    1 O4B
END   
HET    SMI             50
HETSYN     SMI (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(meth
HETSYN   2 SMI ylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4
HETSYN   3 SMI ,4a,7,9(3H,10aH)-pentol
HETNAM     SMI SPECTINOMYCIN
FORMUL      SMI    C14 H26 N2 O8

RESIDUE   SMK     76
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CB     4 CAA  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    NAY
CONECT      O      1 C
CONECT      NAY    3 C    CBI HNAY
CONECT      CBI    4 NAY  CBB  CBF  HBI
CONECT      CBB    3 CBI  OAF  NBK
CONECT      OAF    1 CBB
CONECT      NBK    3 CBB  CBG  CBJ
CONECT      CBF    4 CBI  CAS  CAT  HBF
CONECT      CAS    4 CBF  CAQ  HAS HASA
CONECT      CAQ    4 CAS  NAB  HAQ HAQA
CONECT      NAB    3 CAQ HNAB HNAA
CONECT      CAT    4 CBF  CAU  HAT HATA
CONECT      CAU    4 CAT  CBG  HAU HAUA
CONECT      CBG    4 NBK  CAU  CAV  HBG
CONECT      CAV    4 CBG  CAW  HAV HAVA
CONECT      CAW    4 CAV  CBJ  HAW HAWA
CONECT      CBJ    4 NBK  CAW  CBA  HBJ
CONECT      CBA    3 CBJ  OAE  NAX
CONECT      OAE    1 CBA
CONECT      NAX    3 CBA  CBH HNAX
CONECT      CBH    4 NAX  CBC  CBD  HBH
CONECT      CBC    3 CBH  CAM  CAN
CONECT      CAM    3 CBC  CAI  HAM
CONECT      CAI    3 CAM  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAN  HAJ
CONECT      CAN    3 CBC  CAJ  HAN
CONECT      CBD    3 CBH  CAO  CAP
CONECT      CAO    3 CBD  CAK  HAO
CONECT      CAK    3 CAO  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAP  HAL
CONECT      CAP    3 CBD  CAL  HAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HNAY    1 NAY
CONECT      HBI    1 CBI
CONECT      HBF    1 CBF
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBG    1 CBG
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HBJ    1 CBJ
CONECT     HNAX    1 NAX
CONECT      HBH    1 CBH
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
END   
HET    SMK             76
HETNAM     SMK (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-ami
HETNAM   2 SMK noethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1
HETNAM   3 SMK ,2-a]azepine-3-carboxamide
FORMUL      SMK    C29 H39 N5 O3

RESIDUE   SML     18
CONECT      C32    4 S33 H321 H322 H323
CONECT      S33    4 C32  O34  O35  C36
CONECT      O34    1 S33
CONECT      O35    1 S33
CONECT      C36    3 S33  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
END   
HET    SML             18
HETNAM     SML PHENYL METHYL SULFONE
FORMUL      SML    C7 H8 O2 S1

RESIDUE   SMM     54
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   SD   HG1  HG2
CONECT      SD     4 CG   CE   C5'  HD1
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      C5'    4 SD   C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    CXT
CONECT      CXT    4 OXT HXT1 HXT2 HXT3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 SD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HXT1    1 CXT
CONECT     HXT2    1 CXT
CONECT     HXT3    1 CXT
END   
HET    SMM             54
HETNAM     SMM S-ADENOSYLMETHIONINE METHYL ESTER
FORMUL      SMM    C16 H26 N6 O5 S1

RESIDUE   SMN     19
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C10  O8   H7
CONECT      C10    3 C7   O11  O12
CONECT      O8     2 C7   HO8
CONECT      O11    1 C10
CONECT      O12    2 C10  HO2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      HO2    1 O12
END   
HET    SMN             19
HETNAM     SMN (S)-MANDELIC ACID
FORMUL      SMN    C8 H8 O3

RESIDUE   SMO      4
CONECT      S      1 MO
CONECT      MO     3 S    OM2  OM1
CONECT      OM2    1 MO
CONECT      OM1    1 MO
END   
HET    SMO              4
HETNAM     SMO DIOXOSULFIDOMOLYBDENUM(VI) ION
FORMUL      SMO    Mo1 O2 S1

RESIDUE   SMP     38
CONECT      P      4 CMP  OP1  O5'  OP3
CONECT      CMP    4 P   HMP1 HMP2 HMP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT     HMP1    1 CMP
CONECT     HMP2    1 CMP
CONECT     HMP3    1 CMP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    SMP             38
HETNAM     SMP 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
FORMUL      SMP    C11 H16 N5 O5 P1

RESIDUE   SMQ     90
CONECT      O4     2 C3J  HO4
CONECT      C1A    3 C1B  C1S  C2A
CONECT      O1A    2 C1B HO1A
CONECT      C1B    3 C1A  O1A  C1C
CONECT      O1B    2 C1D HO1B
CONECT      C1C    3 C1B  C1D  C1Q
CONECT      O1C    2 C1F HO1C
CONECT      C1D    4 O1B  C1C  C1E  H1D
CONECT      O1D    2 C1H HO1D
CONECT      C1E    4 C1D  C1F  O1H  C1O
CONECT      O1E    1 C1M
CONECT      C1F    4 O1C  C1E  C1G  H1F
CONECT      O1F    2 C1N HO1F
CONECT      C1G    4 C1F  C1H  H1G H1GA
CONECT      O1G    1 C1P
CONECT      C1H    4 O1D  C1G  C1I  C1N
CONECT      O1H    2 C1E  C1O
CONECT      C1I    4 C1H  C1J  H1I H1IA
CONECT      C1J    3 C1I  C1K  C1L
CONECT      C1K    4 C1J  H1K H1KA H1KB
CONECT      C1L    3 C1J  C1M  H1L
CONECT      C1M    3 O1E  C1L  C1N
CONECT      C1N    4 O1F  C1H  C1M  C1O
CONECT      C1O    4 C1E  O1H  C1N  C1P
CONECT      C1P    3 O1G  C1O  C1Q
CONECT      C1Q    3 C1C  C1P  C1R
CONECT      C1R    3 C1Q  C1S  H1R
CONECT      C1S    3 C1A  C1R  H1S
CONECT      C2A    4 C1A  O2A  C2B  H2A
CONECT      O2A    2 C2A  C2E
CONECT      C2B    4 C2A  C2C  H2B H2BA
CONECT      O2B    2 C2D  C2G
CONECT      C2C    4 C2B  C2D  O2D  H2C
CONECT      O2C    1 C2G
CONECT      C2D    4 O2B  C2C  C2E  H2D
CONECT      O2D    2 C2C  C3A
CONECT      C2E    4 O2A  C2D  C2F  H2E
CONECT      C2F    4 C2E  H2F H2FA H2FB
CONECT      C2G    3 O2B  O2C  C2H
CONECT      C2H    4 C2G  H2H H2HA H2HB
CONECT      C3A    3 O2D  O3A  C3B
CONECT      O3A    1 C3A
CONECT      C3B    3 C3A  C3C  H3B
CONECT      O3B    1 C3J
CONECT      C3C    3 C3B  C3D  H3C
CONECT      C3D    3 C3C  C3E  H3D
CONECT      C3E    3 C3D  C3F  H3E
CONECT      C3F    3 C3E  C3G  H3F
CONECT      C3G    3 C3F  C3H  H3G
CONECT      C3H    3 C3G  C3I  H3H
CONECT      C3I    3 C3H  C3J  H3I
CONECT      C3J    3 O4   O3B  C3I
CONECT      HO4    1 O4
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT     HO1C    1 O1C
CONECT      H1D    1 C1D
CONECT     HO1D    1 O1D
CONECT      H1F    1 C1F
CONECT     HO1F    1 O1F
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H1I    1 C1I
CONECT     H1IA    1 C1I
CONECT      H1K    1 C1K
CONECT     H1KA    1 C1K
CONECT     H1KB    1 C1K
CONECT      H1L    1 C1L
CONECT      H1R    1 C1R
CONECT      H1S    1 C1S
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H2C    1 C2C
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT      H2F    1 C2F
CONECT     H2FA    1 C2F
CONECT     H2FB    1 C2F
CONECT      H2H    1 C2H
CONECT     H2HA    1 C2H
CONECT     H2HB    1 C2H
CONECT      H3B    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H3E    1 C3E
CONECT      H3F    1 C3F
CONECT      H3G    1 C3G
CONECT      H3H    1 C3H
CONECT      H3I    1 C3I
END   
HET    SMQ             90
HETNAM     SMQ SIMOCYCLINONE C4
FORMUL      SMQ    C37 H38 O15

RESIDUE   SMR     79
CONECT      C1     4 C2   C5   O6   C10
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N39  H4   H4A
CONECT      C5     4 C1   N39  H5   H5A
CONECT      O6     2 C1   C7
CONECT      C7     3 O6   C8   C11
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C1   C9   H10 H10A
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N15
CONECT      C14    3 C8   C13  C17
CONECT      N15    3 C13  N16 HN15
CONECT      N16    2 N15  C17
CONECT      C17    3 C14  N16  H17
CONECT      C18    4 C19  N39  H18 H18A
CONECT      C19    4 C18  C20  O21  H19
CONECT      C20    4 C19  N22  H20 H20A
CONECT      O21    2 C19 HO21
CONECT      N22    3 C20  C23  S36
CONECT      C23    4 N22  C24  H23 H23A
CONECT      C24    4 C23  O33  H24 H24A
CONECT      C25    3 C26  C30  S36
CONECT      C26    3 C25  C27  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  C31
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C32    4 C26  H32 H32A H32B
CONECT      O33    2 C24  C35
CONECT      C34    4 C35  H34 H34A H34B
CONECT      C35    4 O33  C34  H35 H35A
CONECT      S36    4 N22  C25  O37  O38
CONECT      O37    1 S36
CONECT      O38    1 S36
CONECT      N39    3 C4   C5   C18
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO21    1 O21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN15    1 N15
END   
HET    SMR             79
HETNAM     SMR N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3
HETNAM   2 SMR ,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-e
HETNAM   3 SMR thoxyethyl)-2,6-dimethylbenzenesulfonamide
FORMUL      SMR    C29 H40 N4 O5 S1

RESIDUE   SMS     37
CONECT      S2     4 N1   O10  O9   O8
CONECT      N1     3 S2  HN11 HN12
CONECT      O10    1 S2
CONECT      O9     1 S2
CONECT      O8     2 S2   C1
CONECT      C1     4 O8   C2  HC11 HC12
CONECT      C2     4 C1   C3   O3   O1
CONECT      C3     4 C2   C4   O2   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O3  HC61 HC62
CONECT      O3     2 C2   C6
CONECT      O5     2 C5   S1
CONECT      S1     4 O5   O7   O6   O4
CONECT      O7     1 S1
CONECT      O6     1 S1
CONECT      O4     2 C4   S1
CONECT      O2     2 C3   C7
CONECT      C7     4 O2   C9   C8   O1
CONECT      C9     4 C7  HC91 HC92 HC93
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      O1     2 C2   C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     HC93    1 C9
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
END   
HET    SMS             37
HETNAM     SMS SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL
HETNAM   2 SMS -BETA-FRUCTOPYRANOSE ESTER
FORMUL      SMS    C9 H15 N1 O10 S2

RESIDUE   SMT     47
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5   H5A H5A1 H5A2
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB   HA1  HA2
CONECT      CB     4 CA'  SC   HB1  HB2
CONECT      SC     2 CB   CD
CONECT      CD     4 SC   HD1  HD2  HD3
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5A    1 C5A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H6     1 C6
CONECT      HA1    1 CA'
CONECT      HA2    1 CA'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
END   
HET    SMT             47
HETNAM     SMT 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      SMT    C13 H21 N2 O9 P1 S1

RESIDUE   SMX     49
CONECT      C      3 O    CA   NBD
CONECT      N      3 CA   CAU  H1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   H2
CONECT      CB     4 CA   NBD  SAS  H3
CONECT      NBD    3 C    CB   CAX
CONECT      NBE    3 NAP  CAA  CAZ
CONECT      NAN    2 NAO  NAP
CONECT      NAO    2 NAN  CAZ
CONECT      NAP    2 NBE  NAN
CONECT      CAA    4 NBE  H4   H5   H6
CONECT      OAB    1 CAT
CONECT      OAC    1 CAU
CONECT      OAE    2 CAT  H7
CONECT      OAF    2 CBA  H17
CONECT      CAG    3 CAH  CAI  H8
CONECT      CAH    3 CAG  CAJ  H9
CONECT      CAI    3 CAG  CAK  H10
CONECT      CAJ    3 CAH  CAY  H11
CONECT      CAK    3 CAI  CAY  H12
CONECT      CAL    4 SAR  CAV  H13  H14
CONECT      CAM    4 SAS  CAV  H15  H16
CONECT      SAR    2 CAL  CAZ
CONECT      SAS    2 CB   CAM
CONECT      CAT    3 OAB  OAE  CAX
CONECT      CAU    3 N    OAC  CBA
CONECT      CAV    3 CAL  CAM  CAX
CONECT      CAX    3 NBD  CAT  CAV
CONECT      CAY    3 CAJ  CAK  CBA
CONECT      CAZ    3 NBE  NAO  SAR
CONECT      CBA    4 OAF  CAU  CAY  H18
CONECT      H1     1 N
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CAA
CONECT      H5     1 CAA
CONECT      H6     1 CAA
CONECT      H7     1 OAE
CONECT      H8     1 CAG
CONECT      H9     1 CAH
CONECT      H10    1 CAI
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 OAF
CONECT      H18    1 CBA
END   
HET    SMX             49
HETSYN     SMX CEFAMANDOLE, free form
HETNAM     SMX (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1
HETNAM   2 SMX -methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-
HETNAM   3 SMX 1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
FORMUL      SMX    C18 H18 N6 O5 S2

RESIDUE   SMY     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 N1   C5   N11
CONECT      C7     4 C4   S8   H7   H7A
CONECT      S8     2 C7   C9
CONECT      C9     4 C5   S8   C10  H9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      N11    3 C6   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C17    3 N14  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  N30  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 C20  C22  C25
CONECT      C22    3 C21  N23  H22
CONECT      N23    3 C22  C24 HN23
CONECT      C24    3 N23  C25  C26
CONECT      C25    3 C21  C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C25  C28  H29
CONECT      N30    3 C19 HN30 HN3A
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    SMY             56
HETNAM     SMY (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrot
HETNAM   2 SMY hieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-
HETNAM   3 SMY 2-amine
FORMUL      SMY    C22 H26 N6 O1 S1

RESIDUE   SMZ     28
CONECT      C8     4 S1   H8   H8A  H8B
CONECT      S1     2 C8   C7
CONECT      C2     4 C1   N2   C3   H2
CONECT      O2     2 C1   HO2
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C5     4 C4   N6   H5   H5A
CONECT      O1     1 C1
CONECT      C1     3 C2   O2   O1
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 S1   N6   N8
CONECT      N8     2 C7   HN8
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT      HN8    1 N8
END   
HET    SMZ             28
HETSYN     SMZ S-methyl-L-thiocitrulline
HETNAM     SMZ N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine
FORMUL      SMZ    C7 H15 N3 O2 S1

RESIDUE   SN0     30
CONECT      CA     4 C    CB   N1   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG  HD1A  HD2  HD3
CONECT      N1     3 CA   C1   HN1
CONECT      C1     3 N1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   OD1  OD2
CONECT      OD1    2 C4   HD1
CONECT      OD2    1 C4
CONECT      HA     1 CA
CONECT      HO     1 O
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HD1    1 OD1
END   
HET    SN0             30
HETNAM     SN0 N-(3-CARBOXYPROPANOYL)-L-NORVALINE
FORMUL      SN0    C9 H15 N1 O5

RESIDUE   SN1     21
CONECT      CA2    3 CB2  C2   HA2
CONECT      CB2    3 CA2  CG   HB2
CONECT      CG     3 CB2  CD1  CD2
CONECT      CD1    3 CG   CE1  OH2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH1
CONECT      OH1    2 CZ   HH1
CONECT      OH2    2 CD1  HH2
CONECT      C2     3 CA2  O2   O1
CONECT      O2     1 C2
CONECT      O1     2 C2   HO1
CONECT      HA2    1 CA2
CONECT      HB2    1 CB2
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HO1    1 O1
END   
HET    SN1             21
HETNAM     SN1 2,4-DIHYDROXY-TRANS CINNAMIC ACID
FORMUL      SN1    C9 H8 O4

RESIDUE   SN2     34
CONECT      C1     3 C2   C6   N3
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   N1
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   N2
CONECT      C7     4 C9   N3  HC71 HC72
CONECT      C8     4 C10  N3  HC81 HC82
CONECT      C9     4 C7   CL2 HC91 HC92
CONECT      C10    4 C8   CL1 H101 H102
CONECT      C13    3 C3   O4   N4
CONECT      O1     1 N1
CONECT      O2     1 N2
CONECT      O3     1 N1
CONECT      O4     1 C13
CONECT      O5     1 N2
CONECT      N1     3 C4   O1   O3
CONECT      N2     3 C6   O2   O5
CONECT      N3     3 C1   C7   C8
CONECT      N4     3 C13 HN41 HN42
CONECT      CL1    1 C10
CONECT      CL2    1 C9
CONECT      HC2    1 C2
CONECT      HC5    1 C5
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    SN2             34
HETNAM     SN2 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
FORMUL      SN2    C11 H12 Cl2 N4 O5

RESIDUE   SN3     87
CONECT      C1     4 C2   C6   O46  H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C10  H3
CONECT      C4     4 C3   C5   N8   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   O7   H6
CONECT      O7     2 C6   HO7
CONECT      N8     3 C4   C9   C24
CONECT      C9     4 N8   C10  C11  H9
CONECT      C10    4 C3   C9  H101 H102
CONECT      C11    3 C9   N12  O23
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C19
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    3 C15  C18 H192
CONECT      C20    3 N17  N21  N22
CONECT      N21    2 C20 HN21
CONECT      N22    3 C20 H221 H222
CONECT      O23    1 C11
CONECT      C24    3 N8   O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  C27  N32  H26
CONECT      C27    4 C26  C28 CL31  H27
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT     CL31    1 C27
CONECT      N32    3 C26  C33 HN32
CONECT      C33    3 N32  C34  O43
CONECT      C34    4 C33  O35  C37  H34
CONECT      O35    2 C34  C36
CONECT      C36    4 O35 H361 H362 H363
CONECT      C37    4 C34  O38 H371 H372
CONECT      O38    2 C37  S39
CONECT      S39    4 O38  O40  O41  O42
CONECT      O40    2 S39 HO40
CONECT      O41    1 S39
CONECT      O42    1 S39
CONECT      O43    1 C33
CONECT      O46    2 C1  HO46
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      HO7    1 O7
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H192    1 C19
CONECT     HN21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     HN32    1 N32
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     HO40    1 O40
CONECT     HO46    1 O46
END   
HET    SN3             87
HETSYN     SN3 CHLORODYSINOSIN
HETNAM     SN3 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMID
HETNAM   2 SN3 OYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHY
HETNAM   3 SN3 DROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPE
HETNAM   4 SN3 NTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE
FORMUL      SN3    C26 H43 Cl1 N6 O10 S1

RESIDUE   SN5     30
CONECT      C1     4 C2   O5   O1   H1
CONECT      S7     1 C7
CONECT      C2     4 C1   C3   N2   HA
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      C7     3 S7   C8   N2
CONECT      C8     4 C7  H81C H82C H83C
CONECT      N2     3 C2   C7   H2
CONECT      O3     2 C3   HC
CONECT      O4     2 C4   HD
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O1     2 C1   HB
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H2     1 N2
CONECT      HA     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HB     1 O1
CONECT      HC     1 O3
CONECT      H4     1 C4
CONECT      HD     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    SN5             30
HETNAM     SN5 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose
FORMUL      SN5    C8 H15 N1 O5 S1

RESIDUE   SN6     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C35
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   N11
CONECT      N11    3 C10  C12  HN1
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  HN2
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C24  C28  HN7
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  C34
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 N31 H341 H342 H343
CONECT      C35    4 N7  H351 H352 H353
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN2    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN7    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    SN6             62
HETSYN     SN6 SN6999
HETNAM     SN6 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMID
HETNAM   2 SN6 O]ANILINO]PYRIDINIUM
FORMUL      SN6    C29 H27 N5 O1 2+

RESIDUE   SN7     66
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N36
CONECT      N7     3 C3   C8   C35
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C4   C9   N11
CONECT      N11    3 C10  C12  HN1
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  N37
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C15  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C21  HN2
CONECT      C21    3 N20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N27    3 C24  C28  HN7
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  N31  H30
CONECT      N31    3 C30  C32  C34
CONECT      C32    3 N31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 N31 H341 H342 H343
CONECT      C35    4 N7  H351 H352 H353
CONECT      N36    3 C6  H361 H362
CONECT      N37    3 C16 H371 H372
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HN1    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      HN2    1 N20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN7    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 N36
CONECT     H362    1 N36
CONECT     H371    1 N37
CONECT     H372    1 N37
END   
HET    SN7             66
HETSYN     SN7 SN7167
HETNAM     SN7 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMI
HETNAM   2 SN7 DO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE
FORMUL      SN7    C29 H29 N7 O1 2+

RESIDUE   SN8     83
CONECT      CBG    3 CAU  CBH  CBF
CONECT      CAU    3 CBG  CAZ  HAU
CONECT      CAZ    3 CAU  CAA  CAM
CONECT      CAA    4 CAZ HAA1 HAA2 HAA3
CONECT      CAM    3 CAZ  CAQ  HAM
CONECT      CAQ    3 CAM  CBH  HAQ
CONECT      CBH    3 CBG  CAQ  NBJ
CONECT      NBJ    3 CBH  CAC  CAT
CONECT      CAC    4 NBJ HAC1 HAC2 HAC3
CONECT      CAT    4 NBJ  CAP  HAT HAT1
CONECT      CAP    3 CAT  CBF  HAP
CONECT      CBF    3 CBG  CAP  NAX
CONECT      NAX    3 CBF  CBC  HAX
CONECT      CBC    4 NAX  CAJ  CAI  HBC
CONECT      CAJ    4 CBC  CAL  HAJ HAJ1
CONECT      CAL    4 CAJ  CBE  HAL HAL1
CONECT      CAI    4 CBC  CAK  HAI HAI1
CONECT      CAK    4 CAI  CBE  HAK HAK1
CONECT      CBE    4 CAL  CAK  CAY  HBE
CONECT      CAY    3 CBE  OAD  NAV
CONECT      OAD    1 CAY
CONECT      NAV    3 CAY  CBA  HAV
CONECT      CBA    4 NAV  CAF  CAE  HBA
CONECT      CAF    4 CBA  CAH  HAF HAF1
CONECT      CAH    4 CAF  CBB  HAH HAH1
CONECT      CAE    4 CBA  CAG  HAE HAE1
CONECT      CAG    4 CAE  CBB  HAG HAG1
CONECT      CBB    4 CAH  CAG  NAW  HBB
CONECT      NAW    3 CBB  CBD  HAW
CONECT      CBD    4 NAW  CAN  CAO  HBD
CONECT      CAN    4 CBD  CAR  HAN HAN1
CONECT      CAR    4 CAN  NBI  HAR HAR1
CONECT      NBI    3 CAR  CAB  CAS
CONECT      CAB    4 NBI HAB1 HAB2 HAB3
CONECT      CAS    4 NBI  CAO  HAS HAS1
CONECT      CAO    4 CBD  CAS  HAO HAO1
CONECT      HAU    1 CAU
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAT    1 CAT
CONECT     HAT1    1 CAT
CONECT      HAP    1 CAP
CONECT      HAX    1 NAX
CONECT      HBC    1 CBC
CONECT      HAJ    1 CAJ
CONECT     HAJ1    1 CAJ
CONECT      HAL    1 CAL
CONECT     HAL1    1 CAL
CONECT      HAI    1 CAI
CONECT     HAI1    1 CAI
CONECT      HAK    1 CAK
CONECT     HAK1    1 CAK
CONECT      HBE    1 CBE
CONECT      HAV    1 NAV
CONECT      HBA    1 CBA
CONECT      HAF    1 CAF
CONECT     HAF1    1 CAF
CONECT      HAH    1 CAH
CONECT     HAH1    1 CAH
CONECT      HAE    1 CAE
CONECT     HAE1    1 CAE
CONECT      HAG    1 CAG
CONECT     HAG1    1 CAG
CONECT      HBB    1 CBB
CONECT      HAW    1 NAW
CONECT      HBD    1 CBD
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAR    1 CAR
CONECT     HAR1    1 CAR
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT      HAO    1 CAO
CONECT     HAO1    1 CAO
END   
HET    SN8             83
HETSYN     SN8 SN8315
HETNAM     SN8 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHEN
HETNAM   2 SN8 YLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN8    C30 H47 N5 O1

RESIDUE   SN9     84
CONECT      CAA    4 OAY HAA1 HAA2 HAA3
CONECT      OAY    2 CAA  CBG
CONECT      CBG    3 OAY  CAF  CBI
CONECT      CAF    3 CBG  CAE  HAF
CONECT      CAE    3 CAF  CAR  HAE
CONECT      CAR    3 CAE  CBH  HAR
CONECT      CBH    3 CAR  CBI  CBF
CONECT      CBI    3 CBG  CBH  NBK
CONECT      NBK    3 CBI  CAC  CAU
CONECT      CAC    4 NBK HAC1 HAC2 HAC3
CONECT      CAU    4 NBK  CAQ  HAU HAU1
CONECT      CAQ    3 CAU  CBF  HAQ
CONECT      CBF    3 CBH  CAQ  NAX
CONECT      NAX    3 CBF  CBC  HAX
CONECT      CBC    4 NAX  CAL  CAK  HBC
CONECT      CAL    4 CBC  CAN  HAL HAL1
CONECT      CAN    4 CAL  CBE  HAN HAN1
CONECT      CAK    4 CBC  CAM  HAK HAK1
CONECT      CAM    4 CAK  CBE  HAM HAM1
CONECT      CBE    4 CAN  CAM  CAZ  HBE
CONECT      CAZ    3 CBE  OAD  NAV
CONECT      OAD    1 CAZ
CONECT      NAV    3 CAZ  CBA  HAV
CONECT      CBA    4 NAV  CAH  CAG  HBA
CONECT      CAH    4 CBA  CAJ  HAH HAH1
CONECT      CAJ    4 CAH  CBB  HAJ HAJ1
CONECT      CAG    4 CBA  CAI  HAG HAG1
CONECT      CAI    4 CAG  CBB  HAI HAI1
CONECT      CBB    4 CAJ  CAI  NAW  HBB
CONECT      NAW    3 CBB  CBD  HAW
CONECT      CBD    4 NAW  CAO  CAP  HBD
CONECT      CAO    4 CBD  CAS  HAO HAO1
CONECT      CAS    4 CAO  NBJ  HAS HAS1
CONECT      NBJ    3 CAS  CAB  CAT
CONECT      CAB    4 NBJ HAB1 HAB2 HAB3
CONECT      CAT    4 NBJ  CAP  HAT HAT1
CONECT      CAP    4 CBD  CAT  HAP HAP1
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAR    1 CAR
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAU    1 CAU
CONECT     HAU1    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAX    1 NAX
CONECT      HBC    1 CBC
CONECT      HAL    1 CAL
CONECT     HAL1    1 CAL
CONECT      HAN    1 CAN
CONECT     HAN1    1 CAN
CONECT      HAK    1 CAK
CONECT     HAK1    1 CAK
CONECT      HAM    1 CAM
CONECT     HAM1    1 CAM
CONECT      HBE    1 CBE
CONECT      HAV    1 NAV
CONECT      HBA    1 CBA
CONECT      HAH    1 CAH
CONECT     HAH1    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJ1    1 CAJ
CONECT      HAG    1 CAG
CONECT     HAG1    1 CAG
CONECT      HAI    1 CAI
CONECT     HAI1    1 CAI
CONECT      HBB    1 CBB
CONECT      HAW    1 NAW
CONECT      HBD    1 CBD
CONECT      HAO    1 CAO
CONECT     HAO1    1 CAO
CONECT      HAS    1 CAS
CONECT     HAS1    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAT    1 CAT
CONECT     HAT1    1 CAT
CONECT      HAP    1 CAP
CONECT     HAP1    1 CAP
END   
HET    SN9             84
HETSYN     SN9 SN8224
HETNAM     SN9 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMIN
HETNAM   2 SN9 O)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM
FORMUL      SN9    C30 H47 N5 O2

RESIDUE   SNA     98
CONECT      P1     4 O2   O3   O4   C5
CONECT      O2     1 P1
CONECT      O3     2 P1   HO3
CONECT      O4     2 P1   HO4
CONECT      C5     4 P1   F6   F7   C8
CONECT      F6     1 C5
CONECT      F7     1 C5
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 C11  C15 H141 H142
CONECT      C15    4 C14  N16  C17  H15
CONECT      N16    3 C15  C31  H16
CONECT      C17    3 C15  N18  O19
CONECT      N18    3 C17  C20  H18
CONECT      O19    1 C17
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C49 H241 H242
CONECT      N25    3 C26  C33  H25
CONECT      C26    4 N25  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28  H30
CONECT      C31    3 N16  C26  O32
CONECT      O32    1 C31
CONECT      C33    3 N25  O34  C46
CONECT      O34    1 C33
CONECT      P35    4 O36  O37  O38  C39
CONECT      O36    1 P35
CONECT      O37    2 P35  H37
CONECT      O38    2 P35  H38
CONECT      C39    4 P35  F40  F41  C43
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      C42    3 C43  C47  H42
CONECT      C43    3 C39  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C48  H45
CONECT      C46    4 C33  C48 H461 H462
CONECT      C47    3 C42  C48  H47
CONECT      C48    3 C45  C46  C47
CONECT      C49    3 C24  O50  N51
CONECT      O50    1 C49
CONECT      N51    3 C49  C52  H51
CONECT      C52    4 N51  C53  C55  H52
CONECT      C53    4 C52  S54 H531 H532
CONECT      S54    2 C53  H54
CONECT      C55    3 C52  O56  N57
CONECT      O56    1 C55
CONECT      N57    3 C55 H571 H572
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 N16
CONECT      H18    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 N25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 O30
xxCONECT      H37    1 O37
xxCONECT      H38    1 O38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H47    1 C47
CONECT      H51    1 N51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H54    1 S54
CONECT     H571    1 N57
CONECT     H572    1 N57
END   
HET    SNA             98
HETNAM     SNA N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLC
HETNAM   2 SNA ARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHY
HETNAM   3 SNA L}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAM
HETNAM   4 SNA INO}-SUCCINAMIC ACID
FORMUL      SNA    C32 H41 F4 N5 O13 P2 S1

RESIDUE   SNB     33
CONECT      CL     1 C16
CONECT      C16    3 CL   C2   C15
CONECT      C2     3 C16  O    C3
CONECT      O      2 C2   C1
CONECT      C1     4 O   H11C H12C H13C
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C4   C7
CONECT      C4     3 C14  C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C14  N    C8
CONECT      N      2 C7   C6
CONECT      C6     4 N    C5  H61C H62C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C8     3 C7   C13  C9
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C13  BR   C11
CONECT      BR     1 C12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      H15    1 C15
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    SNB             33
HETNAM     SNB 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUIN
HETNAM   2 SNB OLINE
FORMUL      SNB    C16 H13 Br1 Cl1 N1 O1

RESIDUE   SNC     15
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   ND
CONECT      ND     2 SG   OE
CONECT      OE     1 ND
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
END   
HET    SNC             15
HETNAM     SNC S-NITROSO-CYSTEINE
FORMUL      SNC    C3 H6 N2 O3 S1

RESIDUE   SND     71
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  S7N  N7N
CONECT      S7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
END   
HET    SND             71
HETNAM     SND THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
FORMUL      SND    C21 H27 N7 O13 P2 S1

RESIDUE   SNG     33
CONECT      C1     4 C2   O5   SE   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      C7     3 C8   N2   O7
CONECT      C8     4 C7  H8C1 H8C2 H8C3
CONECT      CM     4 SE  HMC1 HMC2 HMC3
CONECT      N2     3 C2   C7   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   H6
CONECT      O7     1 C7
CONECT      SE     2 C1   CM
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      HA     1 N2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H6     1 O6
END   
HET    SNG             33
HETNAM     SNG METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYR
HETNAM   2 SNG ANOSIDE
FORMUL      SNG    C9 H17 N1 O5 Se1

RESIDUE   SNH     45
CONECT      C1     3 C2   S5   C22
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   S5   C6
CONECT      S5     2 C1   C4
CONECT      C6     3 C4   O7   O8
CONECT      O7     2 C6   HO7
CONECT      O8     1 C6
CONECT      N9     3 C3   S11  HN9
CONECT      S11    4 N9   O12  O13  C14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      C14    3 S11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C20
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C17 H211 H212 H213
CONECT      C22    3 C1   C23  S26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  S26  C27
CONECT      S26    2 C22  C25
CONECT      C27    3 C25  C28  O29
CONECT      C28    4 C27 H281 H282 H283
CONECT      O29    1 C27
CONECT      H2     1 C2
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    SNH             45
HETNAM     SNH 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-
HETNAM   2 SNH BITHIOPHENE-5-CARBOXYLIC ACID
FORMUL      SNH    C19 H17 N1 O5 S3

RESIDUE   SNI     31
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   SE   C5
CONECT      SE     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    SNI             31
HETSYN     SNI SELENOINOSINE
HETNAM     SNI 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)
HETNAM   2 SNI -1,9-DIHYDRO-PURINE-6-THIONE
FORMUL      SNI    C10 H12 N4 O4 Se1

RESIDUE   SNL     61
CONECT      C8     4 C7   C9   H81  H82
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   C9   C10
CONECT      C2     4 C1   C11  C20  C24
CONECT      C6     4 C5   C7   C23  H6
CONECT      C1     4 C2   C12  H11  H12
CONECT      C3     4 C4   C24  H31  H32
CONECT      C7     4 C8   C6   H71  H72
CONECT      C9     4 C8   C5   C13  O58
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C2  H111 H112 H113
CONECT      C12    4 C1   C18 H121 H122
CONECT      C13    4 C9   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  O57  O58
CONECT      C16    3 C17  O59  S61
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C12  C19  O60
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C2   C19  C21
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23  S61  H22
CONECT      C23    4 C6   C22  C24  H23
CONECT      C24    4 C2   C3   C23  H24
CONECT      O57    1 C15
CONECT      O58    2 C9   C15
CONECT      O59    1 C16
CONECT      O60    1 C18
CONECT      S61    2 C16  C22
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SNL             61
HETSYN     SNL 17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21
HETSYN   2 SNL - CARBOXYLIC ACID, GAMMA-LACTONE ACETATE
HETNAM     SNL SPIRONOLACTONE
FORMUL      SNL    C24 H32 O4 S1

RESIDUE   SNN     14
CONECT      N1     3 C2   C5   HN
CONECT      C2     3 N1   C3   O2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 N1   C4   O5
CONECT      O2     1 C2
CONECT      O5     1 C5
CONECT      HN     1 N1
CONECT      H3     1 C3
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    SNN             14
HETNAM     SNN L-3-AMINOSUCCINIMIDE
FORMUL      SNN    C4 H6 N2 O2

RESIDUE   SNO     19
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3   H22
CONECT      C3     3 C2   C4   H33
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H55
CONECT      C6     3 C1   C5   H66
CONECT      C7     4 C4   C8   O3   H77
CONECT      C8     4 C7   O3   H81  H82
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      O3     2 C7   C8
CONECT      H22    1 C2
CONECT      H33    1 C3
CONECT      H55    1 C5
CONECT      H66    1 C6
CONECT      H77    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    SNO             19
HETSYN     SNO (2S)-2-(4-NITROPHENYL)OXIRANE
HETNAM     SNO (S)-PARA-NITROSTYRENE OXIDE
FORMUL      SNO    C8 H7 N1 O3

RESIDUE   SNP     40
CONECT      C1     3 C2   C9   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      O1     2 C1   C11
CONECT      C11    4 O1   C12 H112 H111
CONECT      C12    4 C11  O2   C13  H12
CONECT      O2     2 C12 H2O1
CONECT      C13    4 C12  N1  H132 H131
CONECT      N1     3 C13  C14  H1
CONECT      C14    4 N1   C15  C16  H14
CONECT      C15    4 C14 H153 H152 H151
CONECT      C16    4 C14 H163 H162 H161
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT      H12    1 C12
CONECT     H2O1    1 O2
CONECT     H132    1 C13
CONECT     H131    1 C13
CONECT      H1     1 N1
CONECT      H14    1 C14
CONECT     H153    1 C15
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H163    1 C16
CONECT     H162    1 C16
CONECT     H161    1 C16
END   
HET    SNP             40
HETSYN     SNP S-PROPRANOLOL
HETNAM     SNP 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL
FORMUL      SNP    C16 H21 N1 O2

RESIDUE   SNR     29
CONECT      C1     3 N2   N5   O11
CONECT      N2     3 C1   C3   HN2
CONECT      C3     4 N2   C4   C8   H3
CONECT      C4     4 C3   N5   C6   H4
CONECT      N5     3 C1   C4   HN5
CONECT      C6     4 C4   S7   C12  H6
CONECT      S7     2 C6   C8
CONECT      C8     4 C3   S7   H81  H82
CONECT      O11    1 C1
CONECT      C12    4 C6   C13  H11  H21
CONECT      C13    4 C12  C14  H12  H22
CONECT      C14    4 C13  C15  H13  H23
CONECT      C15    3 C14  O16  O17
CONECT      O16    2 C15  H16
CONECT      O17    1 C15
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C12
CONECT      H21    1 C12
CONECT      H12    1 C13
CONECT      H22    1 C13
CONECT      H13    1 C14
CONECT      H23    1 C14
CONECT      H16    1 O16
END   
HET    SNR             29
HETSYN     SNR 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC 
HETSYN   2 SNR ACID
HETNAM     SNR NORBIOTIN
FORMUL      SNR    C9 H14 N2 O3 S1

RESIDUE   SNS     67
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N26
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N1   C9   C13
CONECT      N15    3 C12  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21  C25
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  F23  C24  H22
CONECT      F23    1 C22
CONECT      C24    4 C22  C25  H24 H24A
CONECT      C25    4 N20  C24  H25 H25A
CONECT      N26    3 C4   C27 HN26
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    4 C27  C30  H29 H29A
CONECT      C30    4 C29  N31  H30 H30A
CONECT      N31    3 C30  C32  C36
CONECT      C32    4 N31  C33  H32 H32A
CONECT      C33    4 C32  F34  C35  H33
CONECT      F34    1 C33
CONECT      C35    4 C33  C36  H35 H35A
CONECT      C36    4 N31  C35  H36 H36A
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     HN15    1 N15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
END   
HET    SNS             67
HETSYN     SNS N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-
HETSYN   2 SNS yl]propanamide}
HETNAM     SNS 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acrid
HETNAM   2 SNS ine
FORMUL      SNS    C27 H31 F2 N5 O2

RESIDUE   SNU     22
CONECT      CAF    3 CAD  CAK  HAF
CONECT      CAD    3 CAF  CAJ  HAD
CONECT      CAJ    3 CAD  NAA  CAE
CONECT      NAA    3 CAJ HNAA HNAB
CONECT      CAE    3 CAJ  CAG  HAE
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAK    3 CAF  CAG  NAL
CONECT      NAL    3 CAK  CAH  CAI
CONECT      CAH    3 NAL  CAB  HAH
CONECT      CAB    3 CAH  CAC  HAB
CONECT      CAC    3 CAB  CAI  HAC
CONECT      CAI    3 NAL  CAC  HAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAI    1 CAI
END   
HET    SNU             22
HETNAM     SNU 4-(1H-pyrrol-1-yl)aniline
FORMUL      SNU    C10 H10 N2

RESIDUE   SNX     51
CONECT      O23    1 C21
CONECT      C21    3 O23  N22  C18
CONECT      N22    3 C21 HN22 HN2A
CONECT      C18    3 C21  C17  C19
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C18  N24  C20
CONECT      N24    3 C19  C25 HN24
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  O27  H26 H26A
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  H28 H28A H28B
CONECT      C20    3 C19  C15  H20
CONECT      C15    3 C16  C20  N7
CONECT      N7     3 C15  C1   C8
CONECT      C1     3 N7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C8     3 N7   C13  C9
CONECT      C13    4 C8   C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    3 C11  O14  C9
CONECT      O14    1 C10
CONECT      C9     3 C8   C10  C2
CONECT      C2     3 C1   C3   C9
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H20    1 C20
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
END   
HET    SNX             51
HETNAM     SNX 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9
HETNAM   2 SNX H-carbazol-9-yl)benzamide
FORMUL      SNX    C22 H23 N3 O3

RESIDUE   SNY     27
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   C5M
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O9   H9
CONECT      O9     1 C9
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      C5M    4 O5   H5M H5MA H5MB
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
END   
HET    SNY             27
HETSYN     SNY Sinapaldehyde
HETNAM     SNY (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
FORMUL      SNY    C11 H12 O4

RESIDUE   SO1     77
CONECT      O14    2 C5   H14
CONECT      C5     3 O14  O15  C1
CONECT      O15    1 C5
CONECT      C1     4 C5   C4   C3   C2
CONECT      C4     4 C1   C12  C13  H4
CONECT      C12    4 C4   C6  H121 H122
CONECT      C6     4 C12  C10  C2   H6
CONECT      C10    4 C6   C3  H101 H102
CONECT      C3     4 C1   C10  C11  C9
CONECT      C11    3 C3   O19  H11
CONECT      O19    1 C11
CONECT      C9     4 C3   C18  C16  H9
CONECT      C18    4 C9   C24 H181 H182
CONECT      C24    4 C18  C22 H241 H242
CONECT      C22    4 C24  C25  C16  H22
CONECT      C25    4 C22 H251 H252 H253
CONECT      C16    4 C9   C22  C7   H16
CONECT      C7     4 C16  C2   H71  H72
CONECT      C2     4 C1   C6   C7   C8
CONECT      C8     4 C2   O17  H81  H82
CONECT      O17    2 C8   C52
CONECT      C52    4 O17  O56  C53  H52
CONECT      O56    2 C52  C56
CONECT      C56    4 O56  C61  C55  H56
CONECT      C61    4 C56 H611 H612 H613
CONECT      C55    4 C56  O64  C54  H55
CONECT      O64    2 C55  C65
CONECT      C65    4 O64 H651 H652 H653
CONECT      C54    4 C55  O60  C53  H54
CONECT      O60    2 C54  H60
CONECT      C53    4 C52  C54  O57  H53
CONECT      O57    2 C53  H57
CONECT      C13    4 C4   C20  C21  H13
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      H14    1 O14
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H16    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT      H54    1 C54
CONECT      H60    1 O60
CONECT      H53    1 C53
CONECT      H57    1 O57
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    SO1             77
HETSYN     SO1 SORDARIN
HETNAM     SO1 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPH
HETNAM   2 SO1 A.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANO
HETNAM   3 SO1 SYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-
HETNAM   4 SO1 METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)-
HETNAM   5 SO1 CARBOXYLIC ACID
FORMUL      SO1    C27 H42 O8

RESIDUE   SO2      3
CONECT      S      2 O1   O2
CONECT      O1     1 S
CONECT      O2     1 S
END   
HET    SO2              3
HETNAM     SO2 SULFUR DIOXIDE
FORMUL      SO2    O2 S1

RESIDUE   SO3      4
CONECT      S      3 O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
END   
HET    SO3              4
HETNAM     SO3 SULFITE ION
FORMUL      SO3    O3 S1 2-

RESIDUE   SO4      5
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
END   
HET    SO4              5
HETNAM     SO4 SULFATE ION
FORMUL      SO4    O4 S1 2-

RESIDUE   SOA     18
CONECT      C4     3 C3   C5   C12
CONECT      C3     3 C4   C2   N11
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    3 C3  HNB1 HNB2
CONECT      C12    4 C4   O1  H121 H122
CONECT      O1     2 C12  HO1
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HNB1    1 N11
CONECT     HNB2    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO1    1 O1
END   
HET    SOA             18
HETNAM     SOA ISATOIC ANHYDRIDE
FORMUL      SOA    C7 H9 N1 O1

RESIDUE   SOC     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB2  HB3
CONECT      SE     4 CB   OD1  OD2  HE
CONECT      OD1    1 SE
CONECT      OD2    1 SE
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      HE     1 SE
END   
HET    SOC             16
HETNAM     SOC DIOXYSELENOCYSTEINE
FORMUL      SOC    C3 H7 N1 O4 Se1

RESIDUE   SOD     75
CONECT      C1     4 C2   C3   C4   C5
CONECT      C2     4 C1   C6   C7   C8
CONECT      C3     4 C1   C9   C10  C11
CONECT      C4     3 C1   C12  C13
CONECT      C5     3 C1   O14  O15
CONECT      C6     4 C2   C10  C12  H6
CONECT      C7     4 C2   C16  H71  H72
CONECT      C8     4 C2   O17  H81  H82
CONECT      C9     4 C3   C16  C18  H9
CONECT      C10    4 C3   C6  H101 H102
CONECT      C11    3 C3   O19  H11
CONECT      C12    3 C4   C6   H12
CONECT      C13    4 C4   C20  C21  H13
CONECT      O14    2 C5   H14
CONECT      O15    1 C5
CONECT      C16    4 C7   C9   C22  H16
CONECT      O17    2 C8   C52
CONECT      C18    4 C9   C24 H181 H182
CONECT      O19    1 C11
CONECT      C20    4 C13 H201 H202 H203
CONECT      C21    4 C13 H211 H212 H213
CONECT      C22    4 C16  C24  C25  H22
CONECT      C24    4 C18  C22  CL5  H24
CONECT      C25    4 C22 H251 H252 H253
CONECT      C52    4 O17  C53  O56  H52
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  C55  C64  H54
CONECT      C55    4 C54  C56  O64  H55
CONECT      C56    4 C55  O56  C61  H56
CONECT      O56    2 C52  C56
CONECT      C61    4 C56 H611 H612 H613
CONECT      O64    2 C55  C65
CONECT      C65    4 O64  C64 H651 H652
CONECT      CL5    1 C24
CONECT      C64    3 C54  C65  C70
CONECT      C70    3 C64 H701 H702
CONECT      H14    1 O14
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H16    1 C16
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H52    1 C52
CONECT      H56    1 C56
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H54    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H13    1 C13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    SOD             75
HETNAM     SOD (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-M
HETNAM   2 SOD ETHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYD
HETNAM   3 SOD RO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4.
HETNAM   4 SOD 0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI
FORMUL      SOD    C29 H39 Cl1 O6

RESIDUE   SOE     24
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   O6
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C2   C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO2    1 O2
END   
HET    SOE             24
HETSYN     SOE L-sorbose in pyranose form
HETNAM     SOE alpha-L-sorbopyranose
FORMUL      SOE    C6 H12 O6

RESIDUE   SOG     48
CONECT      C1     4 C2   S1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      C1'    4 C2'  S1  H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      S1     2 C1   C1'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    SOG             48
HETSYN     SOG 1-S-OCTYL-BETA-D-THIOGLUCOSIDE
HETNAM     SOG 2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-
HETNAM   2 SOG TRIOL
FORMUL      SOG    C14 H28 O5 S1

RESIDUE   SOH      6
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     2 S    HO1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
CONECT      HO1    1 O1
END   
HET    SOH              6
HETSYN     SOH HYDROSULFATE ION
HETNAM     SOH HYDROGEN SULFATE
FORMUL      SOH    H1 O4 S1 1-

RESIDUE   SOL     24
CONECT      C1     4 O1   C2   H1   H1A
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
END   
HET    SOL             24
HETNAM     SOL L-sorbose
FORMUL      SOL    C6 H12 O6

RESIDUE   SOM      9
CONECT      P1     4 O1   O2   C1   HP1
CONECT      O1     2 P1   HO1
CONECT      O2     1 P1
CONECT      C1     4 P1   H11  H12  H13
CONECT      HP1    1 P1
xxCONECT      HO1    1 O1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    SOM              9
HETNAM     SOM METHYL PHOSPHINIC ACID
FORMUL      SOM    C1 H5 O2 P1

RESIDUE   SON     42
CONECT      PB     4 O1B  O2B  O3B  CB
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      CB     4 PB   CA   HB1  HB2
CONECT      CA     3 CB   OA   O5'
CONECT      OA     1 CA
CONECT      O5'    2 CA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    SON             42
HETNAM     SON ADENOSINE PHOSPHONOACETIC ACID
FORMUL      SON    C12 H16 N5 O8 P1

RESIDUE   SOO     66
CONECT      C1     3 O1   S1   C2
CONECT      O1     1 C1
CONECT      S1     2 C1   C43
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O23    1 P24
CONECT      P24    4 O23  O26  O27  O28
CONECT      O26    2 P24 HO26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      O28    2 P24 HO28
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 S1   C42  H43 H43A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
xxCONECT     HO28    1 O28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
END   
HET    SOO             66
HETNAM     SOO S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-bu
HETNAM   2 SOO tanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate
FORMUL      SOO    C19 H35 N2 O8 P1 S1

RESIDUE   SOP     92
CONECT      N6     3 C6  HN61 HN62
CONECT      C6     3 N6   N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3
CONECT      P3     4 O3'  O32  O33  O31
CONECT      O32    2 P3  HO32
CONECT      O33    2 P3  HO33
CONECT      O31    1 P3
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1
CONECT      P1     4 O5'  O11  O12  O6
CONECT      O11    2 P1  HO11
CONECT      O12    1 P1
CONECT      O6     2 P1   P2
CONECT      P2     4 O6   O21  O22  O7
CONECT      O21    2 P2  HO21
CONECT      O22    1 P2
CONECT      O7     2 P2   CP9
CONECT      CP9    4 O7   CP8 HP91 HP92
CONECT      CP8    4 CP9  CPB  CPA  CP7
CONECT      CPB    4 CP8 HPB1 HPB2 HPB3
CONECT      CPA    4 CP8 HPA1 HPA2 HPA3
CONECT      CP7    4 CP8  OP3  CP6  HP7
CONECT      OP3    2 CP7 HOP3
CONECT      CP6    3 CP7  OP2  NP2
CONECT      OP2    1 CP6
CONECT      NP2    3 CP6  CP5 HNP2
CONECT      CP5    4 NP2  CP4 HP51 HP52
CONECT      CP4    4 CP5  CP3 HP41 HP42
CONECT      CP3    3 CP4  OP1  NP1
CONECT      OP1    1 CP3
CONECT      NP1    3 CP3  CP2 HNP1
CONECT      CP2    4 NP1  CP1 HP21 HP22
CONECT      CP1    4 CP2  S   HP11 HP12
CONECT      S      2 CP1  CA1
CONECT      CA1    4 S    CA2 HA11 HA12
CONECT      CA2    3 CA1  OA1  CA3
CONECT      OA1    1 CA2
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HO32    1 O32
xxCONECT     HO33    1 O33
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO11    1 O11
xxCONECT     HO21    1 O21
CONECT     HP91    1 CP9
CONECT     HP92    1 CP9
CONECT     HPB1    1 CPB
CONECT     HPB2    1 CPB
CONECT     HPB3    1 CPB
CONECT     HPA1    1 CPA
CONECT     HPA2    1 CPA
CONECT     HPA3    1 CPA
CONECT      HP7    1 CP7
CONECT     HOP3    1 OP3
CONECT     HNP2    1 NP2
CONECT     HP51    1 CP5
CONECT     HP52    1 CP5
CONECT     HP41    1 CP4
CONECT     HP42    1 CP4
CONECT     HNP1    1 NP1
CONECT     HP21    1 CP2
CONECT     HP22    1 CP2
CONECT     HP11    1 CP1
CONECT     HP12    1 CP1
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
END   
HET    SOP             92
HETSYN     SOP S-(2-OXOPROPYL)-COENZYME A
HETNAM     SOP [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 SOP HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-
HETNAM   3 SOP 2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]E
HETNAM   4 SOP THYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE
FORMUL      SOP    C24 H40 N7 O17 P3 S1

RESIDUE   SOR     26
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    SOR             26
HETNAM     SOR D-SORBITOL
FORMUL      SOR    C6 H14 O6

RESIDUE   SOS     55
CONECT      OP3    2 P   HOP3
CONECT      C15    3 C14  C10  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C15  C11  C9
CONECT      C9     4 C10  N7   H91  H92
CONECT      N7     3 C9   C8   C5
CONECT      C8     3 N7   O8   H8
CONECT      O8     1 C8
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C4   C1'  HN9
CONECT      C1'    4 N9   C6'  C2'  H1'
CONECT      C6'    4 C1'  C4' H6'1 H6'2
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C6'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 OP3  O5'  OP2  OP1
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN9    1 N9
CONECT      H1'    1 C1'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    SOS             55
HETNAM     SOS [(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1
HETNAM   2 SOS ,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]ME
HETNAM   3 SOS THYL DIHYDROGEN PHOSPHATE
FORMUL      SOS    C18 H24 N5 O7 P1

RESIDUE   SOT     19
CONECT      O1     2 C2   C6
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   S
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 O1   C5   H61  H62
CONECT      S      4 N4   O1S  O2S  O4
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      O4     2 S    H9
CONECT      H9     1 O4
END   
HET    SOT             19
HETNAM     SOT morpholine-4-sulfonic acid
FORMUL      SOT    C4 H9 N1 O4 S1

RESIDUE   SOX     44
CONECT      O8     1 C7
CONECT      C7     3 O8   N4   C6
CONECT      N4     3 C7   C3   C5
CONECT      C3     4 N4   C11  C2   H3
CONECT      C11    3 C3   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H12
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  H9C1 H9C2 H9C3
CONECT      S1     4 C2   C5   O5   HS
CONECT      C5     4 N4   S1   C6   H5
CONECT      C6     4 C7   C5   N14  H6
CONECT      N14    3 C6   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      O5     2 S1   HO5
CONECT      H3     1 C3
CONECT      H12    1 O12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HS     1 S1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO5    1 O5
END   
HET    SOX             44
HETSYN     SOX OXIDISED PENICILLIN G
HETNAM     SOX N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHY
HETNAM   2 SOX L-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2
HETNAM   3 SOX -PHENYLACETAMIDE
FORMUL      SOX    C16 H20 N2 O5 S1

RESIDUE   SOY     61
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   C1
CONECT      C1     3 OG   O2   C3
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   N14  H3
CONECT      C4     4 C3   S5   N13  H4
CONECT      S5     2 C4   C6
CONECT      C6     4 S5   C7   C8   C9
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C9     4 C6   C10  N13  H9
CONECT      C10    3 C9   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10  H11
CONECT      N13    3 C4   C9   H13
CONECT      N14    3 C3   C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  O20
CONECT      C19    4 C18 H191 H192 H193
CONECT      O20    2 C18  N21
CONECT      N21    2 O20  C22
CONECT      C22    3 C17  N21  C23
CONECT      C23    3 C22  C28  C24
CONECT      C28    3 C23  C27  H28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C28  C26  H27
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H9     1 C9
CONECT      H11    1 O11
CONECT      H13    1 N13
CONECT      H14    1 N14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H28    1 C28
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HXT    1 OXT
END   
HET    SOY             61
HETNAM     SOY OXACILLIN-ACYLATED SERINE
FORMUL      SOY    C22 H26 N4 O8 S1

RESIDUE   SP0     41
CONECT      C22    3 C23  C21  H22
CONECT      C23    3 C22  F40  C24
CONECT      F40    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  S18
CONECT      S18    4 C21  O19  O20  N17
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      N17    3 S18  C9   H17
CONECT      C9     3 N17  C10  N8
CONECT      C10    3 C9   C6   H10
CONECT      C6     3 C10  C4   N7
CONECT      C4     3 C6   C5   S3
CONECT      C5     3 C4   C1   H5
CONECT      C1     3 C5   C2   H1
CONECT      C2     3 C1   S3   H2
CONECT      S3     2 C4   C2
CONECT      N7     2 C6   N8
CONECT      N8     3 C9   N7   C11
CONECT      C11    3 N8   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F27  C15
CONECT      F27    1 C14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H17    1 N17
CONECT      H10    1 C10
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    SP0             41
HETNAM     SP0 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL
HETNAM   2 SP0 -5-YL]BENZENESULFONAMIDE
FORMUL      SP0    C19 H13 F2 N3 O2 S2

RESIDUE   SP1     34
CONECT      P      4 S1P  O2P  O5'  O3'
CONECT      S1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SP1             34
HETSYN     SP1 SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
HETNAM     SP1 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D
HETNAM   2 SP1 ][1,3,2]DIOXAPHOSPHININE-2,7-DIOL
FORMUL      SP1    C10 H12 N5 O5 P1 S1

RESIDUE   SP2    104
CONECT      CMA    4 O1  HMA1 HMA2 HMA3
CONECT      O1     2 CMA  C1
CONECT      C1     4 O1   CM1  CM2  C2
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  CM7  C23
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CMB  CM9
CONECT      CMB    4 C30 HMB1 HMB2 HMB3
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
END   
HET    SP2            104
HETNAM     SP2 3,4-DIHYDROSPHEROIDENE
FORMUL      SP2    C41 H62 O1

RESIDUE   SP3     47
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  F35  C33
CONECT      F35    1 C32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  N8
CONECT      N8     3 C29  N7   C9
CONECT      N7     2 N8   C6
CONECT      C6     3 N7   C3   C10
CONECT      C3     3 C6   C2   S4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   S4   H5
CONECT      S4     2 C3   C5
CONECT      C10    3 C6   C9   H10
CONECT      C9     3 N8   C10  N11
CONECT      N11    3 C9   S12  H11
CONECT      S12    4 N11  O13  O14  C15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 S12  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C25  C18
CONECT      C25    4 C19  F28  F26  F27
CONECT      F28    1 C25
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C21    4 C17  F24  F22  F23
CONECT      F24    1 C21
CONECT      F22    1 C21
CONECT      F23    1 C21
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 N11
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H18    1 C18
END   
HET    SP3             47
HETNAM     SP3 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,
HETNAM   2 SP3 5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
FORMUL      SP3    C21 H12 F7 N3 O2 S2

RESIDUE   SP5     45
CONECT      CAB    4 CAC  HAB HABA HABB
CONECT      CAC    3 CAB  OAA  NAD
CONECT      OAA    1 CAC
CONECT      NAD    3 CAC  CAE HNAD
CONECT      CAE    4 NAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  NAH  HAG HAGA
CONECT      NAH    3 CAG  CAI HNAH
CONECT      CAI    4 NAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  NAM  HAL HALA
CONECT      NAM    3 CAL  CAN HNAM
CONECT      CAN    4 NAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  NAQ  HAP HAPA
CONECT      NAQ    3 CAP HNAQ HNAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAD    1 NAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HNAH    1 NAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT     HNAA    1 NAQ
END   
HET    SP5             45
HETSYN     SP5 N1-AcSpermine
HETNAM     SP5 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]aceta
HETNAM   2 SP5 mide
FORMUL      SP5    C12 H28 N4 O1

RESIDUE   SP6     44
CONECT      N1     3 C5   C6   C3
CONECT      C4     4 C21  N6   H41  H42
CONECT      C5     3 N1   O2   N6
CONECT      C6     3 N1   C8   H61
CONECT      C7     3 C8   O3   O4
CONECT      C8     3 C6   C7   S1
CONECT      C10    3 C13  C19  H10
CONECT      C13    3 C10  C15  H13
CONECT      C15    3 C13  C21  H15
CONECT      C17    3 C21  C19  H17
CONECT      C20    3 C11  C16  C14
CONECT      C21    3 C4   C15  C17
CONECT      O3     1 C7
CONECT      O4     2 C7   C11
CONECT      C11    4 C20  O4  H111 H112
CONECT      C16    3 C20  C18  H16
CONECT      C18    3 C16  C9   H18
CONECT      C14    3 C20  C12  H14
CONECT      C12    3 C14  C9   H12
CONECT      C9     3 C18  C12  H9
CONECT      C3     3 N1   S1   C2
CONECT      S1     2 C8   C3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   N6
CONECT      O1     1 C1
CONECT      O2     1 C5
CONECT      N6     3 C4   C5   C1
CONECT      C19    3 C10  C17  H19
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H19    1 C19
END   
HET    SP6             44
HETNAM     SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[
HETNAM   2 SP6 3,2-C]PYRIMIDINE-2-CARBOXYLATE
FORMUL      SP6    C21 H16 N2 O4 S1

RESIDUE   SP7     37
CONECT      CAC    4 CAD  HAC HACA HACB
CONECT      CAD    3 CAC  OAA  NAE
CONECT      OAA    1 CAD
CONECT      NAE    3 CAD  CAF HNAE
CONECT      CAF    4 NAE  CAB  CAG  HAF
CONECT      CAB    4 CAF  HAB HABA HABB
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  NAI  HAH HAHA
CONECT      NAI    3 CAH  CAJ HNAI
CONECT      CAJ    4 NAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  NAN  HAM HAMA
CONECT      NAN    3 CAM HNAN HNAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAE    1 NAE
CONECT      HAF    1 CAF
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAI    1 NAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAN    1 NAN
CONECT     HNAA    1 NAN
END   
HET    SP7             37
HETSYN     SP7 S-N1-AcMeSpermidine
HETNAM     SP7 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamid
HETNAM   2 SP7 e
FORMUL      SP7    C10 H23 N3 O1

RESIDUE   SP8     44
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAS  HAR
CONECT      CAS    3 CAR  CAF  HAS
CONECT      CAF    3 CAE  CAS  CAG
CONECT      CAG    3 CAF  OAA  NAH
CONECT      OAA    1 CAG
CONECT      NAH    3 CAG  CAI HNAH
CONECT      CAI    4 NAH  CAB  CAJ  HAI
CONECT      CAB    4 CAI  HAB HABA HABB
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  NAL  HAK HAKA
CONECT      NAL    3 CAK  CAM HNAL
CONECT      CAM    4 NAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  NAQ  HAP HAPA
CONECT      NAQ    3 CAP HNAQ HNAA
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAH    1 NAH
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT     HNAA    1 NAQ
END   
HET    SP8             44
HETSYN     SP8 S-Bz-MeSpermidine
HETNAM     SP8 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid
HETNAM   2 SP8 e
FORMUL      SP8    C15 H25 N3 O1

RESIDUE   SP9     44
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAS  HAR
CONECT      CAS    3 CAR  CAF  HAS
CONECT      CAF    3 CAE  CAS  CAG
CONECT      CAG    3 CAF  OAA  NAH
CONECT      OAA    1 CAG
CONECT      NAH    3 CAG  CAI HNAH
CONECT      CAI    4 NAH  CAB  CAJ  HAI
CONECT      CAB    4 CAI  HAB HABA HABB
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  NAL  HAK HAKA
CONECT      NAL    3 CAK  CAM HNAL
CONECT      CAM    4 NAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  NAQ  HAP HAPA
CONECT      NAQ    3 CAP HNAQ HNAA
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HNAH    1 NAH
CONECT      HAI    1 CAI
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAQ    1 NAQ
CONECT     HNAA    1 NAQ
END   
HET    SP9             44
HETSYN     SP9 R-Bz-MeSpermidine
HETNAM     SP9 N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamid
HETNAM   2 SP9 e
FORMUL      SP9    C15 H25 N3 O1

RESIDUE   SPA     15
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   C3   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   H61  H62
CONECT      C7     3 C6   O1   O2
CONECT      O1     1 C7
CONECT      O2     2 C7   HO2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
END   
HET    SPA             15
HETNAM     SPA THIOPHENEACETIC ACID
FORMUL      SPA    C6 H6 O2 S1

RESIDUE   SPB     42
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  N15
CONECT      C13    3 C12  C14 H13C
CONECT      C14    3 C9   C13 H14C
CONECT      N15    3 C12  C16 H15N
CONECT      C16    3 N15  C17  O22
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  O21  O23
CONECT      O21    1 C20
CONECT      O22    1 C16
CONECT      O23    2 C20 H23O
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H14C    1 C14
CONECT     H15N    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H23O    1 O23
END   
HET    SPB             42
HETSYN     SPB 5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC A
HETSYN   2 SPB CID; N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID
HETNAM     SPB 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
FORMUL      SPB    C19 H19 N1 O3

RESIDUE   SPC     42
CONECT      C1     3 C2   C6   S11
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O35
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      S11    4 C1   O12  O13  N14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O35    2 C4   C8
CONECT      C8     4 O35 HC81 HC82 HC83
CONECT      N14    3 S11  C15  C18
CONECT      C15    4 N14  C16  C29 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  N23 H171
CONECT      C29    3 C15  O31  N32
CONECT      O31    1 C29
CONECT      N32    3 C29  O33  H32
CONECT      O33    2 N32  H33
CONECT      C18    4 N14  C17 H181 H182
CONECT      N23    3 C17  O24 H231
CONECT      O24    2 N23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT      H32    1 N32
CONECT      H33    1 O33
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    SPC             42
HETNAM     SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYI
HETNAM   2 SPC MINO)PYRROLIDINE-2R-CARBOXAMIDE
FORMUL      SPC    C13 H19 N3 O6 S1

RESIDUE   SPD     29
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9  H101 H102
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN6    1 N6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    SPD             29
HETSYN     SPD N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34)
HETNAM     SPD SPERMIDINE
FORMUL      SPD    C7 H19 N3

RESIDUE   SPE     37
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12 HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN31    1 N13
CONECT     HN32    1 N13
END   
HET    SPE             37
HETNAM     SPE THERMINE
FORMUL      SPE    C9 H24 N4

RESIDUE   SPF    107
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  H3
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  H2
CONECT      N9A    3 C4A  C8A  C1B
CONECT      C1B    4 N9A  C2B  O4B  H1'
CONECT      C2B    4 C1B  O2B  C3B  H2'
CONECT      O2B    2 C2B  H1
CONECT      C3B    4 C2B  O3B  C4B  H3'
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      O7A    2 P3B  HO7
CONECT      O8A    1 P3B
CONECT      O9A    2 P3B  HO9
CONECT      C4B    4 C3B  O4B  C5B  H4'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  P1A
CONECT      P1A    4 O5B  O1A  O2A  O3A
CONECT      O1A    2 P1A  HO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A  HO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  CCP
CONECT      CBP    4 CCP  CDP  CEP  CAP
CONECT      CCP    4 O6A  CBP  CAP  H12
CONECT      CDP    4 CBP  H11 H12X  H13
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CAP    4 CBP  CCP  OAP  C9P
CONECT      OAP    2 CAP  H10
CONECT      C9P    3 CAP  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P  HN8
CONECT      C7P    4 N8P  C6P  H71  H72
CONECT      C6P    4 C7P  C5P  H61  H62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P  HN4
CONECT      C3P    4 N4P  C2P  H31  H32
CONECT      C2P    4 C3P  S1P  H21  H22
CONECT      S1P    2 C2P  C9
CONECT      C1     3 C2   C6   O12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   H4
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1P  C8   O10
CONECT      O10    1 C9
CONECT      O11    2 C2   C11
CONECT      C11    4 O11 H111 H112 H113
CONECT      O12    2 C1   H6
CONECT      O13    2 C6   C13
CONECT      C13    4 O13 H131 H132 H133
CONECT      H3     1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      H2     1 C8A
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT      H1     1 O2B
CONECT      H3'    1 C3B
xxCONECT      HO7    1 O7A
xxCONECT      HO9    1 O9A
CONECT      H4'    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      HO1    1 O1A
xxCONECT      HO4    1 O4A
CONECT      H12    1 CCP
CONECT      H11    1 CDP
CONECT     H12X    1 CDP
CONECT      H13    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT      H10    1 OAP
CONECT      HN8    1 N8P
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      H61    1 C6P
CONECT      H62    1 C6P
CONECT      HN4    1 N4P
CONECT      H31    1 C3P
CONECT      H32    1 C3P
CONECT      H21    1 C2P
CONECT      H22    1 C2P
CONECT      H4     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 O12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    SPF            107
HETNAM     SPF SINAPOYL COENZYME A
FORMUL      SPF    C32 H44 N7 O20 P3 S1

RESIDUE   SPG     42
CONECT      P      4 O1P  O2P  O3P  S6
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      S6     2 P    C6
CONECT      O1A    1 PA
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA  HOA3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 S6   C5   N1
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOA2    1 O2A
xxCONECT     HOA3    1 O3A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      H2     1 C2
END   
HET    SPG             42
HETNAM     SPG 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE
FORMUL      SPG    C10 H15 N4 O10 P2 S1 1+

RESIDUE   SPH     58
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2  HN21 HN22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SPH             58
HETNAM     SPH SPHINGOSINE
FORMUL      SPH    C18 H37 N1 O2

RESIDUE   SPI     54
CONECT      S1     4 O1   O2   C1   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C2   C6
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      O3     2 C4   C7
CONECT      C7     4 O3  HC71 HC72 HC73
CONECT      N1     3 S1   C8   C11
CONECT      C8     4 N1   C9   C20 HC81
CONECT      C9     4 C8   N2  HC91 HC92
CONECT      N2     3 C9   C10  C12
CONECT      C10    4 N2   C11 H101 H102
CONECT      C11    4 N1   C10 H111 H112
CONECT      C12    3 N2   O4   O5
CONECT      O4     1 C12
CONECT      O5     2 C12  C13
CONECT      C13    4 O5   C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    3 C8   NA   OB
CONECT      NA     3 C20  OA   HNA
CONECT      OA     2 NA   HOA
CONECT      OB     1 C20
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      HNA    1 NA
CONECT      HOA    1 OA
END   
HET    SPI             54
HETNAM     SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBON
HETNAM   2 SPI YL-PIPERAZINE-2-CARBOXAMIDE
FORMUL      SPI    C20 H23 N3 O7 S1

RESIDUE   SPJ     46
CONECT      N1B    3 C1C HN1B HN1A
CONECT      C1C    4 N1B  C1A  C1D  H1C
CONECT      C1A    4 C1C  H1A H1AA H1AB
CONECT      C1D    4 C1C  C1E  H1D H1DA
CONECT      C1E    4 C1D  N1F  H1E H1EA
CONECT      N1F    3 C1E  C1G HN1F
CONECT      C1G    4 N1F  C1H  H1G H1GA
CONECT      C1H    4 C1G  C1I  H1H H1HA
CONECT      C1I    4 C1H  C1J  H1I H1IA
CONECT      C1J    4 C1I  N1K  H1J H1JA
CONECT      N1K    3 C1J  C1L HN1K
CONECT      C1L    4 N1K  C1M  H1L H1LA
CONECT      C1M    4 C1L  C1N  H1M H1MA
CONECT      C1N    4 C1M  C1P  N1O  H1N
CONECT      C1P    4 C1N  H1P H1PA H1PB
CONECT      N1O    3 C1N HN1O HN1C
CONECT     HN1B    1 N1B
CONECT     HN1A    1 N1B
CONECT      H1C    1 C1C
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     HN1F    1 N1F
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H1H    1 C1H
CONECT     H1HA    1 C1H
CONECT      H1I    1 C1I
CONECT     H1IA    1 C1I
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT     HN1K    1 N1K
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1N    1 C1N
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT     H1PB    1 C1P
CONECT     HN1O    1 N1O
CONECT     HN1C    1 N1O
END   
HET    SPJ             46
HETSYN     SPJ bis-(3R,3'R)-methyl spermine
HETNAM     SPJ (3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine
FORMUL      SPJ    C12 H30 N4

RESIDUE   SPK     44
CONECT      N1     4 C2   H1A  H1B  H1C
CONECT      C2     4 N1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   N5   H4A  H4B
CONECT      N5     4 C4   C6   H5A  H5B
CONECT      C6     4 N5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   N10  H9A  H9B
CONECT      N10    4 C9   C11 H101 H102
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 C13 H141 H142 H143
CONECT      H1A    1 N1
CONECT      H1B    1 N1
CONECT      H1C    1 N1
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5A    1 N5
CONECT      H5B    1 N5
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H143    1 N14
END   
HET    SPK             44
HETNAM     SPK SPERMINE (FULLY PROTONATED FORM)
FORMUL      SPK    C10 H30 N4 4+

RESIDUE   SPL     81
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C19  HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 N2   O19  C20
CONECT      O19    1 C19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SPL             81
HETSYN     SPL CERAMIDE
HETNAM     SPL OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENY
HETNAM   2 SPL L)-AMIDE
FORMUL      SPL    C26 H51 N1 O3

RESIDUE   SPM     40
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  HN0
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
END   
HET    SPM             40
HETNAM     SPM SPERMINE
FORMUL      SPM    C10 H26 N4

RESIDUE   SPN    113
CONECT      CMA    4 O1  HMA1 HMA2 HMA3
CONECT      O1     2 CMA  C1
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      C1     4 O1   CM1  CM2  C2
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   CM3  C6
CONECT      CM3    4 C5  HM31 HM32 HM33
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CM4  C10
CONECT      CM4    4 C9  HM41 HM42 HM43
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  CM5  C14
CONECT      CM5    4 C13 HM51 HM52 HM53
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  CM6  C19
CONECT      CM6    4 C18 HM61 HM62 HM63
CONECT      C19    3 C18  C20  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  CM7  C23  H22
CONECT      CM7    4 C22 HM71 HM72 HM73
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  CM8  C27
CONECT      CM8    4 C26 HM81 HM82 HM83
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  CM9  CMB
CONECT      CM9    4 C30 HM91 HM92 HM93
CONECT      CMB    4 C30 HMB1 HMB2 HMB3
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     HM71    1 CM7
CONECT     HM72    1 CM7
CONECT     HM73    1 CM7
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     HM81    1 CM8
CONECT     HM82    1 CM8
CONECT     HM83    1 CM8
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT     HM91    1 CM9
CONECT     HM92    1 CM9
CONECT     HM93    1 CM9
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
END   
HET    SPN            113
HETNAM     SPN SPEROIDENONE
FORMUL      SPN    C41 H70 O2

RESIDUE   SPO    102
CONECT      CM1    4 O1  HM11 HM12 HM13
CONECT      O1     2 CM1  C1
CONECT      C1     4 O1   C2   C3   C4
CONECT      C2     4 C1  H21A H22A  H23
CONECT      C3     4 C1   H31 H32A  H33
CONECT      C4     4 C1   C5   H41  H42
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C35
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C40
CONECT      C39    4 C38 H391 H392 H393
CONECT      C40    4 C38 H401 H402 H403
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
END   
HET    SPO            102
HETNAM     SPO SPHEROIDENE
FORMUL      SPO    C41 H60 O1

RESIDUE   SPP     60
CONECT      C2     3 C3   N1   N7
CONECT      C3     3 C2   C4   N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      C8     4 C9   N7   H81  H82
CONECT      C9     4 C8   N10  H91  H92
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    4 C11  N7  H121 H122
CONECT      C      3 C14  N10  O
CONECT      C14    3 C    C15  N13
CONECT      C15    3 C14  C21  H15
CONECT      C16    3 C17  C21  H16
CONECT      C17    3 C16  C18  ND
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  N13
CONECT      C21    3 C15  C16  C20
CONECT      CA     4 CB   CC   N    HA
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      CC     4 CA   HC1  HC2  HC3
CONECT      CE     4 S    HE1  HE2  HE3
CONECT      N      3 C3   CA   HN
CONECT      N1     2 C2   C6
CONECT      N7     3 C2   C8   C12
CONECT      N10    3 C9   C11  C
CONECT      N13    3 C14  C20  HN3
CONECT      ND     3 C17  S    HND
CONECT      O      1 C
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      S      4 CE   ND   OS1  OS2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HC3    1 CC
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HN     1 N
CONECT      HN3    1 N13
CONECT      HND    1 ND
END   
HET    SPP             60
HETSYN     SPP Delavirdine
HETNAM     SPP (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METH
HETNAM   2 SPP YLAMINO)PYRIDINYL]PIPERAZINE
FORMUL      SPP    C22 H28 N6 O3 S1

RESIDUE   SPQ     42
CONECT      O6P    2 P2   H6P
CONECT      P2     4 O6P  O4P  O5P  O10
CONECT      O4P    2 P2   H4P
CONECT      O5P    1 P2
CONECT      O10    2 P2   C9
CONECT      C9     4 O10  C8   C10  O3
CONECT      C8     3 C9   O2'  O9
CONECT      O2'    2 C8   H2'
CONECT      O9     1 C8
CONECT      C10    4 C9   F   H101 H102
CONECT      F      1 C10
CONECT      O3     2 C9   C5
CONECT      C5     4 O3   C4   C6   H5
CONECT      C4     4 C5   O2   C3   H4
CONECT      O2     2 C4   HO2
CONECT      C6     4 C5   C1   H61  H62
CONECT      C1     3 C6   C7   C2
CONECT      C7     3 C1   O5   O4
CONECT      O5     2 C7   HO5
CONECT      O4     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C4   C2   O1   H3
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O3P  O2P  O1P
CONECT      O3P    2 P1   H3P
CONECT      O2P    2 P1   H2P
CONECT      O1P    1 P1
xxCONECT      H6P    1 O6P
xxCONECT      H4P    1 O4P
CONECT      H2'    1 O2'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO2    1 O2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO5    1 O5
CONECT      H2     1 C2
CONECT      H3     1 C3
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    SPQ             42
HETNAM     SPQ (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)
HETNAM   2 SPQ ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-C
HETNAM   3 SPQ ARBOXYLIC ACID
FORMUL      SPQ    C10 H15 F1 O14 P2

RESIDUE   SPR    133
CONECT      C18    4 C19  C6  H181 H182
CONECT      C19    3 C18  O19  H19
CONECT      O19    1 C19
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C18  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C20  H8
CONECT      C9     4 C8   C10  O1C  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 O4  H171 H172 H173
CONECT      C20    4 C8  H201 H202 H203
CONECT      O1     1 C1
CONECT      O3     2 C3   HO3
CONECT      O15    2 C1   C15
CONECT      O4     2 C4   C17
CONECT      C1A    4 C2A  O1A  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  N3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O1C  O5C H1C1
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C  N4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      C7C    4 N4C H7C1 H7C2 H7C3
CONECT      C8C    4 N4C H8C1 H8C2 H8C3
CONECT      O1C    2 C9   C1C
CONECT      N4C    3 C4C  C7C  C8C
CONECT      O5C    2 C1C  C5C
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     HO2A    1 O2A
CONECT      H1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
CONECT     H1C1    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
END   
HET    SPR            133
HETNAM     SPR SPIRAMYCIN I
FORMUL      SPR    C43 H74 N2 O14

RESIDUE   SPS     42
CONECT      C1     3 O1   N2   C6
CONECT      O1     1 C1
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   O3   N4
CONECT      O3     1 C3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 C1   C5   C8
CONECT      C8     3 C6   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C9   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12 HN11
CONECT      C12    4 N11  C13  C14 H121
CONECT      C13    4 C12  O13 H131 H132
CONECT      O13    2 C13 HO13
CONECT      C14    4 C12  S15 H141 H142
CONECT      S15    3 C14  O15  C16
CONECT      O15    1 S15
CONECT      C16    4 S15  S17 H161 H162
CONECT      S17    2 C16  C18
CONECT      C18    4 S17 H181 H182 H183
CONECT      HN2    1 N2
CONECT      HN4    1 N4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     HN11    1 N11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HO13    1 O13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    SPS             42
HETNAM     SPS SPARSOMYCIN
FORMUL      SPS    C13 H19 N3 O5 S2

RESIDUE   SPT     36
CONECT      S5'    2 C5'  P
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 S5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      P      4 S5'  OP3  OP1  OP2
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    SPT             36
HETNAM     SPT 5'-THIO-THYMIDINE PHOSPHONIC ACID
FORMUL      SPT    C10 H15 N2 O7 P1 S1

RESIDUE   SPU     81
CONECT      C11    4 C14  C21  H11 H11A
CONECT      C14    4 C11  C17  H14 H14A
CONECT      C17    4 C14  C20  H17 H17A
CONECT      C20    4 C17  C23  H20 H20A
CONECT      C23    4 C20  C26  H23 H23A
CONECT      C26    4 C23  C29  H26 H26A
CONECT      C29    4 C26  C32  H29 H29A
CONECT      C32    4 C29  C35  H32 H32A
CONECT      C35    4 C32  C38  H35 H35A
CONECT      C38    4 C35  C41  H38 H38A
CONECT      C41    3 C38  C43  H41
CONECT      C43    3 C41  C45  H43
CONECT      C45    4 C43  O47  C49  H45
CONECT      O47    2 C45 HO47
CONECT      C49    4 C45  N51  C54  H49
CONECT      N51    3 C49 HN51 HN5A
CONECT      C54    4 C49  O57  H54 H54A
CONECT      O57    2 C54  P58
CONECT      P58    4 O57  O59  O60  O61
CONECT      O59    2 P58  H59
CONECT      O60    1 P58
CONECT      O61    2 P58  C62
CONECT      C62    4 O61  C65  H62 H62A
CONECT      C65    4 C62  N68  H65 H65A
CONECT      N68    4 C65  C70  C74  C78
CONECT      C70    4 N68  H70 H70A H70B
CONECT      C74    4 N68  H74 H74A H74B
CONECT      C78    4 N68  H78 H78A H78B
CONECT      C21    4 C11  C22  H44 H451
CONECT      C22    4 C21 C231  H46  H47
CONECT     C231    4 C22  H48 H491  H50
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 C41
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT     HO47    1 O47
CONECT      H49    1 C49
CONECT     HN51    1 N51
CONECT     HN5A    1 N51
CONECT      H54    1 C54
CONECT     H54A    1 C54
xxCONECT      H59    1 O59
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H70    1 C70
CONECT     H70A    1 C70
CONECT     H70B    1 C70
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT     H74B    1 C74
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT     H78B    1 C78
CONECT      H44    1 C21
CONECT     H451    1 C21
CONECT      H46    1 C22
CONECT      H47    1 C22
CONECT      H48    1C231
CONECT     H491    1C231
CONECT      H50    1C231
END   
HET    SPU             81
HETSYN     SPU sphingosylphosphorylcholine, sphingosine phosphorylchol
HETSYN   2 SPU ine
HETNAM     SPU 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl
HETNAM   2 SPU ]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanamini
HETNAM   3 SPU um
FORMUL      SPU    C23 H50 N2 O5 P1 1+

RESIDUE   SPV     14
CONECT      C1     3 O1   O2'  C2
CONECT      O1     1 C1
CONECT      O2'    2 C1  H2'O
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   S    H31  H32
CONECT      O2     1 C2
CONECT      S      4 C3   O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S   H2SO
CONECT      O3S    1 S
CONECT     H2'O    1 O2'
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H2SO    1 O2S
END   
HET    SPV             14
HETNAM     SPV SULFOPYRUVATE
FORMUL      SPV    C3 H4 O6 S1

RESIDUE   SPW     44
CONECT      N1     4 C2   D1A  D1B  D1C
CONECT      C2     4 N1   C3   H2A  H2B
CONECT      C3     4 C2   C4   H3A  H3B
CONECT      C4     4 C3   N5   H4A  H4B
CONECT      N5     4 C4   C6   D5A  D5B
CONECT      C6     4 N5   C7   H6A  H6B
CONECT      C7     4 C6   C8   H7A  H7B
CONECT      C8     4 C7   C9   H8A  H8B
CONECT      C9     4 C8   N10  H9A  H9B
CONECT      N10    4 C9   C11  DXT  DXU
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    4 C13  DXX  DXY  DXZ
CONECT      D1A    1 N1
CONECT      D1B    1 N1
CONECT      D1C    1 N1
CONECT      D5A    1 N5
CONECT      D5B    1 N5
CONECT      DXT    1 N10
CONECT      DXU    1 N10
CONECT      DXX    1 N14
CONECT      DXY    1 N14
CONECT      DXZ    1 N14
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
END   
HET    SPW             44
HETSYN     SPW SPERMINE (FULLY DEUTERATED FORM)
HETNAM     SPW N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM
FORMUL      SPW    C10 H20 N4 4+

RESIDUE   SPX    153
CONECT      O40    1 C40
CONECT      C40    3 O40  C39  O11
CONECT      C39    3 C40  C9   H39
CONECT      C9     3 C39  C10  C8
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  H5
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   O7   C6   H7
CONECT      O7     2 C7   C48
CONECT      C48    4 O7  H481 H482 H483
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   C38  C4
CONECT      C38    4 C5  H381 H382 H383
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O25
CONECT      O1     1 C1
CONECT      O25    2 C1   C25
CONECT      O11    2 C40  C11
CONECT      C11    4 C10  O11  C12  H11
CONECT      C12    4 C11  C41  C13  H12
CONECT      C41    4 C12 H411 H412 H413
CONECT      C13    4 C12  O13  C14  H13
CONECT      O13    2 C13  C49
CONECT      C49    4 O13 H491 H492 H493
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  C50
CONECT      C50    4 O15 H501 H502 H503
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C42  C19  H18
CONECT      C42    4 C18 H421 H422 H423
CONECT      C19    4 C18  O19  C20  H19
CONECT      O19    2 C19  H1
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  O21  C22  H21
CONECT      O21    2 C21  C51
CONECT      C51    4 O21 H511 H512 H513
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  C43  C25  H24
CONECT      C43    4 C24 H431 H432 H433
CONECT      C25    4 O25  C24  C26  H25
CONECT      C26    4 C25  C44  C27  H26
CONECT      C44    4 C26 H441 H442 H443
CONECT      C27    4 C26  O27  C28  H27
CONECT      O27    2 C27  C52
CONECT      C52    4 O27 H521 H522 H523
CONECT      C28    4 C27  C45  C29  H28
CONECT      C45    4 C28 H451 H452 H453
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    3 C30  O31  C32
CONECT      O31    1 C31
CONECT      C32    4 C31  C46  C33  H32
CONECT      C46    4 C32 H461 H462 H463
CONECT      C33    4 C32  O33  C34  H33
CONECT      O33    2 C33  C53
CONECT      C53    4 O33 H531 H532 H533
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  N36  H36
CONECT      N36    3 C36  C47  C37
CONECT      C47    4 N36 H471 H472 H473
CONECT      C37    3 N36  O37  H37
CONECT      O37    1 C37
CONECT      H39    1 C39
CONECT      H10    1 C10
CONECT      H5     1 O10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H13    1 C13
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H19    1 C19
CONECT      H1     1 O19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H27    1 C27
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H28    1 C28
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H32    1 C32
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H33    1 C33
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H37    1 C37
END   
HET    SPX            153
HETSYN     SPX N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,1
HETSYN   2 SPX 7S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21
HETSYN   3 SPX ,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,2
HETSYN   4 SPX 6-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-
HETSYN   5 SPX 11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N
HETSYN   6 SPX -METHYLFORMAMIDE
HETNAM     SPX SPHINXOLIDE B
FORMUL      SPX    C53 H85 N1 O14

RESIDUE   SPY     15
CONECT      S      4 C4   O2S  O2   O1S
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 S    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2S    1 S
CONECT      O2     1 S
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      O1S    2 S   HO1S
CONECT     HO1S    1 O1S
END   
HET    SPY             15
HETNAM     SPY pyridine-4-sulfonic acid
FORMUL      SPY    C5 H5 N1 O3 S1

RESIDUE   SPZ     46
CONECT      N1B    3 C1C HN1B HN1A
CONECT      C1C    4 N1B  C1A  C1D  H1C
CONECT      C1A    4 C1C  H1A H1AA H1AB
CONECT      C1D    4 C1C  C1E  H1D H1DA
CONECT      C1E    4 C1D  N1F  H1E H1EA
CONECT      N1F    3 C1E  C1G HN1F
CONECT      C1G    4 N1F  C1H  H1G H1GA
CONECT      C1H    4 C1G  C1I  H1H H1HA
CONECT      C1I    4 C1H  C1J  H1I H1IA
CONECT      C1J    4 C1I  N1K  H1J H1JA
CONECT      N1K    3 C1J  C1L HN1K
CONECT      C1L    4 N1K  C1M  H1L H1LA
CONECT      C1M    4 C1L  C1N  H1M H1MA
CONECT      C1N    4 C1M  C1P  N1O  H1N
CONECT      C1P    4 C1N  H1P H1PA H1PB
CONECT      N1O    3 C1N HN1O HN1C
CONECT     HN1B    1 N1B
CONECT     HN1A    1 N1B
CONECT      H1C    1 C1C
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     HN1F    1 N1F
CONECT      H1G    1 C1G
CONECT     H1GA    1 C1G
CONECT      H1H    1 C1H
CONECT     H1HA    1 C1H
CONECT      H1I    1 C1I
CONECT     H1IA    1 C1I
CONECT      H1J    1 C1J
CONECT     H1JA    1 C1J
CONECT     HN1K    1 N1K
CONECT      H1L    1 C1L
CONECT     H1LA    1 C1L
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1N    1 C1N
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT     H1PB    1 C1P
CONECT     HN1O    1 N1O
CONECT     HN1C    1 N1O
END   
HET    SPZ             46
HETSYN     SPZ bis-(3S,3'S)-methyl spermine
HETNAM     SPZ (3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine
FORMUL      SPZ    C12 H30 N4

RESIDUE    SQ     23
CONECT      O1     1 C2
CONECT      O2     1 C3
CONECT      N1     3 C1   C6   H1
CONECT      N2     3 C4   C5   H3
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     3 O1   C1   C3
CONECT      C3     3 O2   C2   C4
CONECT      C4     4 N2   C1   C3   H4
CONECT      C5     4 N2   H10  H11  H12
CONECT      C6     4 N1   C7   H5   H6
CONECT      C7     4 C6   H7   H8   H9
CONECT      H1     1 N1
CONECT      H3     1 N2
CONECT      H2     1 C1
CONECT      H4     1 C4
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H5     1 C6
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C7
END   
HET    SQ              23
HETSYN     SQ  SQUARIC ACID
HETNAM     SQ  3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE
FORMUL      SQ     C7 H12 N2 O2

RESIDUE   SQA     81
CONECT      C1     4 N2  H1C1 H1C2 H1C3
CONECT      N2     3 C1   C3   C25
CONECT      C3     4 N2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     3 C5   C7   C26
CONECT      C7     3 C6   C8   H7
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C27
CONECT      C11    3 C10  C12  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C28
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C29
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C30
CONECT      C24    4 C23 H241 H242 H243
CONECT      C25    4 N2  H251 H252 H253
CONECT      C26    4 C6  H261 H262 H263
CONECT      C27    4 C10 H271 H272 H273
CONECT      C28    4 C15 H281 H282 H283
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    4 C23 H301 H302 H303
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H7     1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    SQA             81
HETSYN     SQA (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,
HETSYN   2 SQA 12,16,20-PENTAEN-1-AMINE
HETNAM     SQA 2-AZASQUALENE
FORMUL      SQA    C29 H51 N1

RESIDUE   SQD    132
CONECT      O6     2 C44  C1
CONECT      C44    4 O6   C45 H441 H442
CONECT      C45    4 C44  C46  O47  H45
CONECT      C46    4 C45  O48 H461 H462
CONECT      O47    2 C45  C7
CONECT      C7     3 O47  O49  C8
CONECT      O49    1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      O48    2 C46  C23
CONECT      C23    3 O48  O10  C24
CONECT      O10    1 C23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    4 C37 H381 H382 H383
CONECT      C1     4 O6   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   S    H61  H62
CONECT      O5     2 C1   C5
CONECT      S      4 C6   O7   O8   O9
CONECT      O7     1 S
CONECT      O8     2 S    HO8
CONECT      O9     1 S
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT      H45    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO8    1 O8
END   
HET    SQD            132
HETSYN     SQD SULFOQUINOVOSYLDIACYLGLYCEROL
HETNAM     SQD 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOS
HETNAM   2 SQD YL]-SN-GLYCEROL
FORMUL      SQD    C41 H78 O12 S1

RESIDUE   SQL     80
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H4   H5   H6
CONECT      C4     3 C2   C5   H7
CONECT      C5     4 C4   C6   H8   H43
CONECT      C6     4 C5   C7   H9   H44
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H10  H11  H12
CONECT      C9     3 C7   C10  H13
CONECT      C10    4 C9   C11  H14  H45
CONECT      C11    4 C10  C12  H15  H46
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H16  H17  H18
CONECT      C14    3 C12  C15  H19
CONECT      C15    4 C14  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H47
CONECT      C17    3 C16  C18  H23
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18  H24  H25  H26
CONECT      C20    4 C18  C21  H27  H48
CONECT      C21    4 C20  C22  H28  H49
CONECT      C22    3 C21  C23  H29
CONECT      C23    3 C22  C24  C30
CONECT      C24    4 C23  C25  H30  H50
CONECT      C25    4 C24  C26  H31  H32
CONECT      C26    3 C25  C27  H33
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H34  H35  H36
CONECT      C29    4 C27  H37  H38  H39
CONECT      C30    4 C23  H40  H41  H42
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C8
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C17
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C19
CONECT      H27    1 C20
CONECT      H28    1 C21
CONECT      H29    1 C22
CONECT      H30    1 C24
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C28
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C29
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C30
CONECT      H41    1 C30
CONECT      H42    1 C30
CONECT      H43    1 C5
CONECT      H44    1 C6
CONECT      H45    1 C10
CONECT      H46    1 C11
CONECT      H47    1 C16
CONECT      H48    1 C20
CONECT      H49    1 C21
CONECT      H50    1 C24
END   
HET    SQL             80
HETSYN     SQL squalene
HETNAM     SQL (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,
HETNAM   2 SQL 6,10,14,18,22-hexaene
FORMUL      SQL    C30 H50

RESIDUE   SQO     41
CONECT      N1     3 C6   C2   HN1
CONECT      N3     2 C4   C2
CONECT      C4     3 N3   C5   C10
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   O16
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   N12  C9
CONECT      C10    3 C4   C9   H10
CONECT      N12    3 C8   C13 HN12
CONECT      C13    3 N12  N14  N15
CONECT      C2     3 N1   N3   H2
CONECT      C9     3 C8   C10  N14
CONECT      N14    2 C13  C9
CONECT      N15    3 C13  C25 HN15
CONECT      O16    1 C6
CONECT      C25    4 N15  C11  H25 H25A
CONECT      C11    4 C25  N6   H9  H101
CONECT      N6     3 C11  C12  C15
CONECT      C12    4 N6  C131  H11  H12
CONECT     C131    4 C12  O2   H13  H14
CONECT      O2     2C131  C14
CONECT      C14    4 O2   C15  H15  H16
CONECT      C15    4 N6   C14  H17  H18
CONECT      HN1    1 N1
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H2     1 C2
CONECT     HN15    1 N15
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H9     1 C11
CONECT     H101    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1C131
CONECT      H14    1C131
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
END   
HET    SQO             41
HETNAM     SQO 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidaz
HETNAM   2 SQO o[4,5-g]quinazolin-8-one
FORMUL      SQO    C15 H18 N6 O2

RESIDUE   SQS     58
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     4 C5   C7   H3   H4
CONECT      C7     4 C6   C8   H5   H6
CONECT      C8     4 C7   C9   H7   H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C13    4 C12  C14  H11  H12
CONECT      C15    4 C14  C16  H13  H14
CONECT      C17    4 C16  C18  H15  H16
CONECT      O3     2 C3   H17
CONECT      C3     4 C4   O3   C2   H18
CONECT      C2     4 C3   N2   C1   H19
CONECT      N2     3 C2   H20  H21
CONECT      C1     4 C2   O1   H23  H24
CONECT      O1     2 C1   H25
CONECT      C9     4 C8   C10  H26  H27
CONECT      C11    4 C10  C12  H28  H29
CONECT      C12    4 C13  C11  H30  H31
CONECT      C14    4 C13  C15  H32  H33
CONECT      C16    4 C15  C17  H34  H35
CONECT      C18    4 C17  H36  H37  H38
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C17
CONECT      H16    1 C17
CONECT      H17    1 O3
CONECT      H18    1 C3
CONECT      H19    1 C2
CONECT      H20    1 N2
CONECT      H21    1 N2
CONECT      H23    1 C1
CONECT      H24    1 C1
CONECT      H25    1 O1
CONECT      H26    1 C9
CONECT      H27    1 C9
CONECT      H28    1 C11
CONECT      H29    1 C11
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H32    1 C14
CONECT      H33    1 C14
CONECT      H34    1 C16
CONECT      H35    1 C16
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C18
END   
HET    SQS             58
HETSYN     SQS D-Sphingosine
HETNAM     SQS (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol
FORMUL      SQS    C18 H37 N1 O2

RESIDUE   SQU     83
CONECT      C1     4 C2   H11 H12A  H13
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C9   H71  H72
CONECT      C9     4 C7   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C20 H181 H182
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C25 H231 H232
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29  C30  H28
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    4 C28 H301 H302 H303
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    SQU             83
HETSYN     SQU LIPID FRAGMENT
HETNAM     SQU 2,10,23-TRIMETHYL-TETRACOSANE
FORMUL      SQU    C27 H56

RESIDUE   SQX    113
CONECT      O6     1 C5
CONECT      C5     3 O6   O1   C4
CONECT      O1     2 C5   C2
CONECT      C2     4 O1   C3   C8   H2
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C5   C3   C7   H4
CONECT      C7     4 C4  H71C H72C H73C
CONECT      C8     3 C2   C13  C9
CONECT      C13    3 C8   C14  C12
CONECT      C14    4 C13 H141 H142 H143
CONECT      C12    4 C13  C27  C15  H12
CONECT      C27    4 C12  C10  C32  C28
CONECT      C10    4 C27  C9  H101 H102
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C19  C17
CONECT      C19    4 C16 H191 H192 H193
CONECT      C17    4 C16  O20  C18  H17
CONECT      O20    2 C17  H20
CONECT      C18    4 C17  C21 H181 H182
CONECT      C21    4 C18  O48  C81  H21
CONECT      O48    2 C21  C23
CONECT      C81    4 C21  C80 H811 H812
CONECT      C80    4 C81  C23 H801 H802
CONECT      C23    4 O48  C80  O44  C55
CONECT      O44    2 C23  C43
CONECT      C55    4 C23  C42 H551 H552
CONECT      C42    4 C55  C43 H421 H422
CONECT      C43    4 O44  C42  C51  O47
CONECT      C51    4 C43  C53  O52  C50
CONECT      C53    4 C51 H531 H532 H533
CONECT      O52    2 C51  H52
CONECT      C50    4 C51  C49 H501 H502
CONECT      C49    4 C50  C48 H491 H492
CONECT      O47    2 C43  C48
CONECT      C48    4 C49  O47  C37  H48
CONECT      C37    4 C48  C36 H371 H372
CONECT      C36    3 C37  C38  C35
CONECT      C38    3 C36 H381 H382
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    3 C27  C33  N31
CONECT      N31    2 C32  C30
CONECT      C30    4 N31  C29 H301 H302
CONECT      C29    4 C30  C6   C46  H29
CONECT      C6     4 C29 H61C H62C H63C
CONECT      C46    4 C29  C22  C28  H46
CONECT      C22    4 C46 H221 H222 H223
CONECT      C28    4 C27  C46 H281 H282
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT      H20    1 O20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 C21
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H52    1 O52
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT      H48    1 C48
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H46    1 C46
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    SQX            113
HETNAM     SQX 13-DESMETHYL SPIROLIDE C
FORMUL      SQX    C42 H63 N1 O7

RESIDUE    SR      1
END   
HET    SR               1
HETNAM     SR  STRONTIUM ION
FORMUL      SR     Sr1 2+

RESIDUE   SR1     23
CONECT      CS     4 S    HS1  HS2  HS3
CONECT      S      2 CS   C5'
CONECT      C5'    4 S    C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1'  C2'  H1'
CONECT      O1'    2 C1' HO'1
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      HS1    1 CS
CONECT      HS2    1 CS
CONECT      HS3    1 CS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     HO'1    1 O1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    SR1             23
HETNAM     SR1 5-S-METHYL-5-THIO-ALPHA-D-RIBOFURANOSE
FORMUL      SR1    C6 H12 O4 S1

RESIDUE   SR2     47
CONECT      C4     3 C3   C5   H4
CONECT      C3     3 C4  BRR1  C22
CONECT     BRR1    1 C3
CONECT      C22    3 C3   C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C5   H20
CONECT      C5     3 C4   C20  N1
CONECT      N1     3 C5   C6   HN1
CONECT      C6     3 N1   C7   N3
CONECT      C7     3 C6   C8   C18
CONECT      C8     3 C7   C9   H8
CONECT      N3     2 C6   C19
CONECT      C19    3 N3   N2   H19
CONECT      N2     2 C19  C18
CONECT      C18    3 C7   N2   C17
CONECT      C17    3 C18  C13  H17
CONECT      C13    3 C17  C9   H13
CONECT      C9     3 C8   C13  N11
CONECT      N11    3 C9   C10 HN11
CONECT      C10    3 N11  O61  C11
CONECT      O61    1 C10
CONECT      C11    3 C10  C51 H111
CONECT      C51    3 C11  C61 H511
CONECT      C61    4 C51  N63 H611 H612
CONECT      N63    3 C61  C65  C67
CONECT      C65    4 N63 H651 H652 H653
CONECT      C67    4 N63 H671 H672 H673
CONECT      H4     1 C4
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     HN11    1 N11
CONECT     H111    1 C11
CONECT     H511    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H673    1 C67
END   
HET    SR2             47
HETNAM     SR2 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dim
HETNAM   2 SR2 ethylamino)but-2-enamide
FORMUL      SR2    C20 H20 Br1 N5 O1

RESIDUE   SR3     37
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAL  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CAA  SAT
CONECT      CG     3 CB   OD1  OD2
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      NAB    3 CAP HNAB HNAA
CONECT      OAC    1 CAJ
CONECT      OAD    1 CAP
CONECT      OAG    2 SAT HOAG
CONECT      OAH    2 SAT HOAH
CONECT      CAJ    3 OAC  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 N    CAK  HAL
CONECT      CAM    4 CAP  OD2  HAM HAMA
CONECT      CAP    3 NAB  OAD  CAM
CONECT      SAT    4 CB   OAG  OAH HSAT
CONECT      OD1    1 CG
CONECT      OD2    2 CG   CAM
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HOXT    1 OXT
CONECT     HSAT    1 SAT
END   
HET    SR3             37
HETNAM     SR3 (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-
HETNAM   2 SR3 sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]a
HETNAM   3 SR3 mino}butanoic acid
FORMUL      SR3    C10 H16 N2 O8 S1

RESIDUE   SR7     57
CONECT      CAA    3 CAB  CAF  HAA
CONECT      CAB    3 CAA  CAC  NBE
CONECT      CAC    3 CAB  CAD  CAZ
CONECT      CAD    3 CAC  CAE  HAD
CONECT      CAE    3 CAD  CAF  HAE
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAG    3 CAH  NAL  CAP
CONECT      CAH    3 CAG  NAI  CAO
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  CAK  HAJ
CONECT      CAK    3 CAJ  NAL  CBF
CONECT      NAL    2 CAG  CAK
CONECT      CAM    3 CAN  CAP  HAM
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAH  CAN  HAO
CONECT      CAP    3 CAG  CAM  HAP
CONECT      CAQ    4 CAR  NAV  HAQ HAQA
CONECT      CAR    4 CAQ  NAS  HAR HARA
CONECT      NAS    3 CAR  CAT HNAS
CONECT      CAT    4 NAS  CAU  HAT HATA
CONECT      CAU    4 CAT  NAV  HAU HAUA
CONECT      NAV    3 CAQ  CAU  CBH
CONECT      NAW    3 CAX  CBA  CBD
CONECT      CAX    3 NAW  NAY  SBB
CONECT      NAY    2 CAX  CAZ
CONECT      CAZ    3 CAC  NAY  CBA
CONECT      CBA    3 NAW  CAZ  HBA
CONECT      SBB    2 CAX  CBC
CONECT      CBC    3 SBB  CBD  HBC
CONECT      CBD    3 NAW  CBC  CBH
CONECT      NBE    3 CAB  CBF HNBE
CONECT      CBF    3 CAK  NBE  OBG
CONECT      OBG    1 CBF
CONECT      CBH    4 NAV  CBD  HBH HBHA
CONECT      HAA    1 CAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBA    1 CBA
CONECT      HBC    1 CBC
CONECT     HNBE    1 NBE
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
END   
HET    SR7             57
HETNAM     SR7 N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazo
HETNAM   2 SR7 l-6-yl]phenyl}quinoxaline-2-carboxamide
FORMUL      SR7    C25 H23 N7 O1 S1

RESIDUE   SRA     37
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O2'    2 C2' HO2'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT     HO2'    1 O2'
END   
HET    SRA             37
HETNAM     SRA ADENOSINE -5'-THIO-MONOPHOSPHATE
FORMUL      SRA    C10 H14 N5 O6 P1 S1

RESIDUE   SRB     37
CONECT      C1     3 C2   C6   C7'
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      C7'    4 C1   C8' H7'1 H7'2
CONECT      C8'    4 C7'  N    B    H8'
CONECT      C9'    4 C   H9'1 H9'2 H9'3
CONECT      C      3 C9'  N    O
CONECT      N      3 C8'  C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8'  O1B  O2B  O3B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    SRB             37
HETNAM     SRB L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRB    C14 H17 B1 N1 O4 1-

RESIDUE   SRD     37
CONECT      C1     3 C2   C6   C7'
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C3   C9   H10
CONECT      C7'    4 C1   C8' H7'1 H7'2
CONECT      C8'    4 C7'  N    B    H8'
CONECT      C9'    4 C   H9'1 H9'2 H9'3
CONECT      C      3 C9'  N    O
CONECT      N      3 C8'  C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8'  O1B  O2B  O3B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    SRD             37
HETNAM     SRD D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
FORMUL      SRD    C14 H17 B1 N1 O4 1-

RESIDUE   SRE     37
CONECT     CL19    1 C16
CONECT      C16    3CL19  C15  C17
CONECT      C15    3 C16 CL20  C14
CONECT     CL20    1 C15
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C18  C14  C4
CONECT      C14    3 C15  C13  H14
CONECT      C4     4 C13  C5   C3   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C1
CONECT      C1     4 C10  N11  C2   H1
CONECT      N11    3 C1   C12  H16
CONECT      C12    4 N11  H12 H12A H171
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H16    1 N11
CONECT     H171    1 C12
END   
HET    SRE             37
HETSYN     SRE Sertraline
HETNAM     SRE (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahy
HETNAM   2 SRE dronaphthalen-1-amine
FORMUL      SRE    C17 H17 Cl2 N1

RESIDUE   SRG     74
CONECT      C8     3 N7   O9   N36
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C4     4 C6   C5   C3   H4
CONECT      O2     1 C1
CONECT      C1     3 O2   C3   O35
CONECT      C3     4 C4   C1   N7   H3
CONECT      N7     3 C8   C3   HN7
CONECT      O9     1 C8
CONECT      N36    3 C8   C11 HN36
CONECT      C11    4 N36  C12  C15  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C15    3 C11  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  C34  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22 HN21
CONECT      C22    4 N21  C23  C26  H22
CONECT      C23    4 C22  C24  C25  H23
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C26    3 C22  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28  C31 HN30
CONECT      C31    4 N30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C18  C33  H34
CONECT      O35    2 C1  HO35
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HN7    1 N7
CONECT     HN36    1 N36
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     HN30    1 N30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HO35    1 O35
END   
HET    SRG             74
HETSYN     SRG Syringolin A
HETNAM     SRG (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,
HETNAM   2 SRG 6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-
HETNAM   3 SRG butan-2-yl]carbamoylamino]-3-methyl-butanoic acid
FORMUL      SRG    C24 H39 N5 O6

RESIDUE   SRI     12
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     3 C    N    CB
CONECT      N      2 CA   HN
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      HN     1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HO     1 O
END   
HET    SRI             12
HETSYN     SRI IMINO-SERINE
HETNAM     SRI (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID
FORMUL      SRI    C3 H5 N1 O3

RESIDUE   SRL     75
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   C13
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 C5   C8   HC7
CONECT      C8     3 C7   P9   P10
CONECT      P9     4 C8   O20  O21  O24
CONECT      P10    4 C8   O27  O28  O31
CONECT      O11    2 C2   H11
CONECT      C12    4 C1   C14  C15  C16
CONECT      C13    4 C3   C17  C18  C19
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      C16    4 C12 H161 H162 H163
CONECT      C17    4 C13 H171 H172 H173
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C13 H191 H192 H193
CONECT      O20    1 P9
CONECT      O21    2 P9   C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    2 P9   C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT      O27    1 P10
CONECT      O28    2 P10  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    2 P10  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 C32 H331 H332 H333
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      H11    1 O11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    SRL             75
HETSYN     SRL SR12813
HETNAM     SRL [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHO
HETNAM   2 SRL SPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER
FORMUL      SRL    C24 H42 O7 P2

RESIDUE   SRM    105
CONECT      FE     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 FE   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    4 C1A  CMA  CDA  C3A
CONECT      CMA    4 C2A HMA1 HMA2 HMA3
CONECT      CDA    4 C2A  CEA HDA1 HDA2
CONECT      CEA    3 CDA  O3A  O4A
CONECT      O3A    1 CEA
CONECT      O4A    2 CEA  H4A
CONECT      C3A    3 C2A  CAA  C4A
CONECT      CAA    4 C3A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CCA HBA1 HBA2
CONECT      CCA    3 CBA  O1A  O2A
CONECT      O1A    1 CCA
CONECT      O2A    2 CCA  H2A
CONECT      C4A    3 CHB  NA   C3A
CONECT      NB     3 FE   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    4 C1B  CMB  CDB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CDB    4 C2B  CEB HDB1 HDB2
CONECT      CEB    3 CDB  O3B  O4B
CONECT      O3B    1 CEB
CONECT      O4B    2 CEB  H4B
CONECT      C3B    3 C2B  CAB  C4B
CONECT      CAB    4 C3B  CBB HAB1 HAB2
CONECT      CBB    4 CAB  CCB HBB1 HBB2
CONECT      CCB    3 CBB  O1B  O2B
CONECT      O1B    1 CCB
CONECT      O2B    2 CCB  H2B
CONECT      C4B    3 CHC  NB   C3B
CONECT      NC     3 FE   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  CDC  C3C
CONECT      CDC    4 C2C  CEC HCD1 HCD2
CONECT      CEC    3 CDC  O3C  O4C
CONECT      O3C    1 CEC
CONECT      O4C    2 CEC  H4C
CONECT      C3C    3 C2C  CAC  C4C
CONECT      CAC    4 C3C  CBC HAC1 HAC2
CONECT      CBC    4 CAC  CCC HBC1 HBC2
CONECT      CCC    3 CBC  O1C  O2C
CONECT      O1C    1 CCC
CONECT      O2C    2 CCC  H2C
CONECT      C4C    3 CHD  NC   C3C
CONECT      ND     3 FE   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  CAD  C3D
CONECT      CAD    4 C2D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CCD HBD1 HBD2
CONECT      CCD    3 CBD  O1D  O2D
CONECT      O1D    1 CCD
CONECT      O2D    2 CCD  H2D
CONECT      C3D    3 C2D  CDD  C4D
CONECT      CDD    4 C3D  CED HDD1 HDD2
CONECT      CED    3 CDD  O3D  O4D
CONECT      O3D    1 CED
CONECT      O4D    2 CED  H4D
CONECT      C4D    3 CHA  ND   C3D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HDA1    1 CDA
CONECT     HDA2    1 CDA
CONECT      H4A    1 O4A
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT     HDB1    1 CDB
CONECT     HDB2    1 CDB
CONECT      H4B    1 O4B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      H2B    1 O2B
CONECT     HCD1    1 CDC
CONECT     HCD2    1 CDC
CONECT      H4C    1 O4C
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      H2C    1 O2C
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
CONECT     HDD1    1 CDD
CONECT     HDD2    1 CDD
CONECT      H4D    1 O4D
END   
HET    SRM            105
HETNAM     SRM SIROHEME
FORMUL      SRM    C42 H42 Fe1 N4 O16

RESIDUE   SRN    124
CONECT      O11    1 C45
CONECT      C45    3 O11  O10  C44
CONECT      O10    2 C45  H10
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C39 H411 H412
CONECT      C39    4 C41  C40  C38  H39
CONECT      C40    4 C39 H401 H402 H403
CONECT      C38    3 C39  C36  H38
CONECT      C36    3 C38  C37  C32
CONECT      C37    4 C36 H371 H372 H373
CONECT      C32    4 C36  C33  O7   H32
CONECT      C33    4 C32  C47  O1   H33
CONECT      C47    3 C33  C46  H47
CONECT      C46    3 C47  C31  H46
CONECT      O1     2 C33  C1
CONECT      O7     2 C32  C31
CONECT      C31    4 C46  O7   C30  H31
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    4 C28  C26 H271 H272
CONECT      C26    4 C27  C25 H261 H262
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    4 C24  O6   C22  H23
CONECT      O6     2 C23  HO6
CONECT      C22    4 C23  O5   C21  H22
CONECT      O5     2 C22  HO5
CONECT      C21    4 C22  O9   C20  H21
CONECT      O9     2 C21  C16
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  O4   C17  H19
CONECT      O4     2 C19  HO4
CONECT      C17    4 C19  C18  C16  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C16    4 O9   C17  C15  H16
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  O8   C10  H12
CONECT      O8     2 C12  C35
CONECT      C35    4 O8   C34  C8   H35
CONECT      C34    4 C35  C9  H341 H342
CONECT      C9     4 C34  C10  O3   H9
CONECT      C10    4 C12  C9   C11  H1
CONECT      C11    4 C10 H111 H112 H113
CONECT      O3     2 C9   C8
CONECT      C8     4 C35  O3   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 O1   C2   O2
CONECT      O2     1 C1
CONECT      H10    1 O10
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H39    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H38    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H47    1 C47
CONECT      H46    1 C46
CONECT      H31    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      HO6    1 O6
CONECT      H22    1 C22
CONECT      HO5    1 O5
CONECT      H21    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H19    1 C19
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H16    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H35    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H9     1 C9
CONECT      H1     1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    SRN            124
HETNAM     SRN SORANGICIN A
FORMUL      SRN    C47 H66 O11

RESIDUE   SRO     25
CONECT      OH     2 CZ3  HOH
CONECT      CZ3    3 OH   CH2  CE3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CZ2  NE1  CD2
CONECT      NE1    3 CE2  CD1 HNE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD1  CD2  CB
CONECT      CD2    3 CE2  CG   CE3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   NZ   HA1  HA2
CONECT      NZ     3 CA  HNZ1 HNZ2
CONECT      HOH    1 OH
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HNE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    SRO             25
HETSYN     SRO 3-(2-AMINOETHYL)-1H-INDOL-5-OL
HETNAM     SRO SEROTONIN
FORMUL      SRO    C10 H12 N2 O1

RESIDUE   SRP     48
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   C
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O      1 C
CONECT      C      3 O3A  O    CA
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
xxCONECT      H2A    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
END   
HET    SRP             48
HETNAM     SRP SERYL ADENYLATE
FORMUL      SRP    C13 H19 N6 O9 P1

RESIDUE   SRR     51
CONECT      CAA    4 CAQ  HAA HAAA HAAB
CONECT      CAB    4 CAR  HAB HABA HABB
CONECT      OAC    2 CAV HOAC
CONECT      OAD    2 CAW HOAD
CONECT      CAE    3 CAK  CAV  HAE
CONECT      CAF    3 CAL  CAV  HAF
CONECT      CAG    3 CAM  CAW  HAG
CONECT      CAH    3 CAN  CAW  HAH
CONECT      CAI    3 CAO  CAX  HAI
CONECT      CAJ    3 CAP  CAX  HAJ
CONECT      CAK    3 CAE  CAZ  HAK
CONECT      CAL    3 CAF  CAZ  HAL
CONECT      CAM    3 CAG  CBA  HAM
CONECT      CAN    3 CAH  CBA  HAN
CONECT      CAO    3 CAI  CAY  HAO
CONECT      CAP    3 CAJ  CAY  HAP
CONECT      CAQ    4 CAA  OAS  HAQ HAQA
CONECT      CAR    4 CAB  CAT  HAR HARA
CONECT      OAS    2 CAQ  CAX
CONECT      CAT    3 CAR  CAU  CAY
CONECT      CAU    3 CAT  CAZ  CBA
CONECT      CAV    3 OAC  CAE  CAF
CONECT      CAW    3 OAD  CAG  CAH
CONECT      CAX    3 CAI  CAJ  OAS
CONECT      CAY    3 CAO  CAP  CAT
CONECT      CAZ    3 CAK  CAL  CAU
CONECT      CBA    3 CAM  CAN  CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
END   
HET    SRR             51
HETNAM     SRR 4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol
FORMUL      SRR    C24 H24 O3

RESIDUE   SRS     72
CONECT      S1     4 N5   N6   C2   C26
CONECT      N5     2 S1   HN5
CONECT      N6     2 S1   HN6
CONECT      C2     4 S1   C3   H21 H22A
CONECT      C3     4 C2   C4   C13  H3
CONECT      C4     3 C3   O3   N2
CONECT      O3     1 C4
CONECT      N2     3 C4   C5   HN2
CONECT      C5     4 N2   C6   C17  H5
CONECT      C6     3 C5   O4   N3
CONECT      O4     1 C6
CONECT      N3     3 C6   C7   HN3
CONECT      C7     4 N3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      N4     3 C12  C19  C21
CONECT      C13    4 C3   C14 H131 H132
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C5   C18 H171 H172
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 N4   C18  H19
CONECT      C20    3 C18  C21  C22
CONECT      C21    3 N4   C20  C23
CONECT      C22    3 C20  C24  H22
CONECT      C23    3 C21  C25  H23
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C23  C24  H25
CONECT      C26    4 S1  H261 H262 H263
CONECT      HN5    1 N5
CONECT      HN6    1 N6
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    SRS             72
HETNAM     SRS 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NO
HETNAM   2 SRS NADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-
HETNAM   3 SRS METHYLSULFONEDIIMINE
FORMUL      SRS    C25 H39 N5 O2 S1

RESIDUE   SRT     16
CONECT      O1     2 C1   H1
CONECT      O11    1 C1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   H41
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H41    1 O41
END   
HET    SRT             16
HETNAM     SRT S,R MESO-TARTARIC ACID
FORMUL      SRT    C4 H6 O6

RESIDUE   SRX     74
CONECT      S      4 C1   N1   O1   O2
CONECT      CL     1 RU
CONECT      C1     3 S    C2   C6
CONECT      N1     3 S   H1N1 H2N1
CONECT      O1     1 S
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     1 S
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 RU   C9   C11
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 RU   C14  C15
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N2   O3   C4
CONECT      C8     4 N2   C9   C14  H8
CONECT      C9     3 N3   C8   C10
CONECT      C10    3 C9   C13  H10
CONECT      C11    3 N3   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  H13
CONECT      C14    3 N4   C8   C18
CONECT      C15    3 N4   C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 RU   C20  C24  C29
CONECT      C20    4 RU   C19  C21  C28
CONECT      C21    4 RU   C20  C22  C27
CONECT      C22    4 RU   C21  C23  C26
CONECT      C23    4 RU   C22  C24  C25
CONECT      C24    4 RU   C19  C23  C30
CONECT      C25    4 C23 H125 H225 H325
CONECT      C26    4 C22 H126 H226 H326
CONECT      C27    4 C21 H127 H227 H327
CONECT      C28    4 C20 H128 H228 H328
CONECT      C29    4 C19 H129 H229 H329
CONECT      C30    4 C24 H130 H230 H330
CONECT     H1N1    1 N1
CONECT     H2N1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H125    1 C25
CONECT     H225    1 C25
CONECT     H325    1 C25
CONECT     H126    1 C26
CONECT     H226    1 C26
CONECT     H326    1 C26
CONECT     H127    1 C27
CONECT     H227    1 C27
CONECT     H327    1 C27
CONECT     H128    1 C28
CONECT     H228    1 C28
CONECT     H328    1 C28
CONECT     H129    1 C29
CONECT     H229    1 C29
CONECT     H329    1 C29
CONECT     H130    1 C30
CONECT     H230    1 C30
CONECT     H330    1 C30
CONECT      H8     1 C8
END   
HET    SRX             74
HETNAM     SRX chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylben
HETNAM   2 SRX zamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5
HETNAM   3 SRX ,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2
HETNAM   4 SRX +)
FORMUL      SRX    C30 H34 Cl1 N4 O3 Ru1 S1 2+

RESIDUE   SRY     79
CONECT      C11    4 N11  C21  C61  H11
CONECT      N11    3 C11  CA1 HN11
CONECT      CA1    3 N11  NB1  NC1
CONECT      NB1    3 CA1 HB11 HB12
CONECT      NC1    2 CA1 HC11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  N31  C41  H31
CONECT      N31    3 C31  CD1 HN31
CONECT      CD1    3 N31  NE1  NF1
CONECT      NE1    3 CD1 HE11 HE12
CONECT      NF1    2 CD1 HF11
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C51 HO51
CONECT      C61    4 C11  C51  O61  H61
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O42  H12
CONECT      C22    4 C12  C32  O13  H22
CONECT      C32    4 C22  O32  CG2  C42
CONECT      O32    2 C32 HO32
CONECT      CG2    3 C32  OG2 HG21
CONECT      OG2    1 CG2
CONECT      C42    4 C32  CH2  O42  H42
CONECT      CH2    4 C42 HH21 HH22 HH23
CONECT      O42    2 C12  C42
CONECT      O13    2 C22  C13
CONECT      C13    4 O13  C23  O53  H13
CONECT      C23    4 C13  N23  C33  H23
CONECT      N23    3 C23  CI3 HN23
CONECT      CI3    4 N23 HI31 HI32 HI33
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 HO43
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      H11    1 C11
CONECT     HN11    1 N11
CONECT     HB11    1 NB1
CONECT     HB12    1 NB1
CONECT     HC11    1 NC1
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HN31    1 N31
CONECT     HE11    1 NE1
CONECT     HE12    1 NE1
CONECT     HF11    1 NF1
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     HO51    1 O51
CONECT      H61    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO32    1 O32
CONECT     HG21    1 CG2
CONECT      H42    1 C42
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HN23    1 N23
CONECT     HI31    1 CI3
CONECT     HI32    1 CI3
CONECT     HI33    1 CI3
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
END   
HET    SRY             79
HETSYN     SRY STREPTOMYCIN A
HETNAM     SRY STREPTOMYCIN
FORMUL      SRY    C21 H39 N7 O12

RESIDUE   SRZ     24
CONECT      CZ     4 CE   OH  HZ1C HZ2C
CONECT      CE     4 CZ   CD  HE1C HE2C
CONECT      CD     4 CE   OG  HD1C HD2C
CONECT      OG     2 CD   CB
CONECT      CB     4 OG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT     HZ1C    1 CZ
CONECT     HZ2C    1 CZ
CONECT     HE1C    1 CE
CONECT     HE2C    1 CE
CONECT      HH     1 OH
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    SRZ             24
HETNAM     SRZ PROPOXY-L-SERINE
FORMUL      SRZ    C6 H13 N1 O4

RESIDUE   SS0     53
CONECT      C      4 N    H    HA   HB
CONECT      N      3 C    C16  C17
CONECT      O      2 C01  C10
CONECT      C01    3 O    C02  C06
CONECT      N01    2 C04  C07
CONECT      C02    3 C01  C03  H02
CONECT      N02    3 C05  C07  C12
CONECT      C03    3 C02  C04  H03
CONECT      N03    3 C07 HN03 HN0A
CONECT      C04    3 N01  C03  C05
CONECT      N04    3 C11  C13  C14
CONECT      C05    3 N02  C04  C06
CONECT      C06    3 C01  C05  C08
CONECT      C07    3 N01  N02  N03
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C10  C11  H09
CONECT      C10    4 O    C09  H10 H10A
CONECT      C11    4 N04  C09  H11 H11A
CONECT      C12    4 N02  C15  H12 H12A
CONECT      C13    4 N04  H13 H13A H13B
CONECT      C14    4 N04  H14 H14A H14B
CONECT      C15    4 C12  C16  H15 H15A
CONECT      C16    4 N    C15  H16 H16A
CONECT      C17    4 N    H17 H17A H17B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    SS0             53
HETNAM     SS0 (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)prop
HETNAM   2 SS0 yl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
FORMUL      SS0    C18 H29 N5 O1

RESIDUE   SS1     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    SS1             19
HETSYN     SS1 (1S)-1-PHENYL-ETHANOL
HETNAM     SS1 1-PHENYLETHANOL
FORMUL      SS1    C8 H10 O1

RESIDUE   SS2     19
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C8   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C1   H81  H82  H83
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    SS2             19
HETSYN     SS2 1-PHENYLETHANOL
HETNAM     SS2 (1R)-1-PHENYLETHANOL
FORMUL      SS2    C8 H10 O1

RESIDUE   SS3     49
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C9   C3
CONECT      C13    3 C17  C14  H13
CONECT      C15    3 C14  C26  H15
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C23 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   HA
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C26  H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      C26    3 C15  C16  H26
CONECT      O1     2 C22  C24
CONECT      C23    4 C24  C25  N4   H23
CONECT      C25    4 C17  C23 H251 H252
CONECT      N4     3 C23 H4N1 H4N2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HA     1 N5
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H6     1 C6
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H15    1 C15
END   
HET    SS3             49
HETNAM     SS3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-
HETNAM   2 SS3 3-PHENYLPROPAN-2-AMINE
FORMUL      SS3    C22 H22 N4 O1

RESIDUE   SS4     49
CONECT      N1     2 C8   N5
CONECT      N3     2 C18  C19
CONECT      C4     3 C5   C3   N5
CONECT      C5     3 C4   C6   HA
CONECT      C6     3 C5   C1   H6
CONECT      C8     3 N1   C9   C3
CONECT      C13    3 C17  C14  H13
CONECT      C15    3 C14  C26  BR1
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      C17    3 C13  C16  C25
CONECT      C20    3 C21  C1   C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C18  O1
CONECT      C24    4 O1   C10 H241 H242
CONECT      C1     3 C6   C20  C2
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C8   C2
CONECT      N5     3 N1   C4   H5
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C17  C26  H16
CONECT      C18    3 N3   C22  H18
CONECT      C19    3 N3   C20  H19
CONECT      C26    3 C15  C16  H26
CONECT      O1     2 C22  C24
CONECT      C10    4 C24  C25  N4   H10
CONECT      C25    4 C17  C10 H251 H252
CONECT      N4     3 C10 H4N1 H4N2
CONECT      BR1    1 C15
CONECT      H5     1 N5
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HA     1 C5
CONECT      H6     1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H16    1 C16
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H21    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
END   
HET    SS4             49
HETNAM     SS4 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
FORMUL      SS4    C22 H21 Br1 N4 O1

RESIDUE   SS5     69
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O8
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C9  H7C1 H7C2
CONECT      O8     2 C5   C29
CONECT      C9     4 C7   C10  N12  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C13
CONECT      N12    3 C9  H121 H122
CONECT      C13    3 O11  C14  C18
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  C24
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N25
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C17  C19  C23
CONECT      N25    3 C21  N26  H25
CONECT      N26    2 N25  C27
CONECT      C27    3 C22  N26  C28
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 O8   C30 H291 H292
CONECT      C30    4 C29  C31  C35  H30
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C30  C34 H351 H352
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H25    1 N25
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
END   
HET    SS5             69
HETNAM     SS5 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H
HETNAM   2 SS5 -INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
FORMUL      SS5    C29 H34 N4 O2

RESIDUE   SS6     68
CONECT      C4     3 C5   N3   CAO
CONECT      C5     3 C4   C6   CAS
CONECT      C6     3 C5   N1   NAY
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CBA    3 CAA  CAP  CAJ
CONECT      CAP    3 CBA  CBE  HAP
CONECT      CAJ    3 CBA  CAH  HAJ
CONECT      CAH    3 CAJ  CAM  HAH
CONECT      CAM    3 CAH  CBE  HAM
CONECT      CBE    3 CAP  CAM  NBK
CONECT      NBK    3 CBE  NAV  CBG
CONECT      NAV    2 NBK  CBF
CONECT      CBF    3 NAV  CBL  CAR
CONECT      CBL    4 CBF  CAC  CAD  CAB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CAD    4 CBL  HAD HADA HADB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAR    3 CBF  CBG  HAR
CONECT      CBG    3 NBK  CAR  NAX
CONECT      NAX    3 CBG  CAZ  H29
CONECT      CAZ    3 NAX  OAF  NAW
CONECT      OAF    1 CAZ
CONECT      NAW    3 CAZ  CBC HNAW
CONECT      CBC    3 NAW  CAQ  CAK
CONECT      CAQ    3 CBC  CBD  HAQ
CONECT      CAK    3 CBC  CAG  HAK
CONECT      CAG    3 CAK  CAL  HAG
CONECT      CAL    3 CAG  CBD  HAL
CONECT      CBD    3 CAQ  CAL  NAY
CONECT      NAY    3 C6   CBD  H30
CONECT      CAS    3 C5   CBB  HAS
CONECT      CBB    3 CAS  NAE  CAN
CONECT      NAE    3 CBB HNAE HNAA
CONECT      CAN    3 CBB  CAO  HAN
CONECT      CAO    3 C4   CAN  HAO
CONECT      C2     3 N1   N3   H2
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAP    1 CAP
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAR    1 CAR
CONECT     HNAW    1 NAW
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT     HNAE    1 NAE
CONECT     HNAA    1 NAE
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      H2     1 C2
CONECT      H29    1 NAX
CONECT      H30    1 NAY
END   
HET    SS6             68
HETNAM     SS6 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b
HETNAM   2 SS6 utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      SS6    C29 H30 N8 O1

RESIDUE   SS8     30
CONECT      C1     3 O2   O3   C4
CONECT      O2     2 C1   HO2
CONECT      O3     1 C1
CONECT      C4     3 C1   N5   C8
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   O9
CONECT      C8     3 C4   C7   H8
CONECT      O9     2 C7   C10
CONECT      C10    3 O9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HN5    1 N5
END   
HET    SS8             30
HETNAM     SS8 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
FORMUL      SS8    C15 H11 N1 O3

RESIDUE   SSA     48
CONECT      N10    3 CA  HN11 HN12
CONECT      CA     4 N10  CB   C9   HA
CONECT      CB     4 CA   OG   HB1  HB2
CONECT      OG     2 CB   HOG
CONECT      C9     3 CA   O9   N8
CONECT      O9     1 C9
CONECT      N8     3 C9   S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HN11    1 N10
CONECT     HN12    1 N10
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HOG    1 OG
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    SSA             48
HETNAM     SSA 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
FORMUL      SSA    C13 H19 N7 O8 S1

RESIDUE   SSB     26
CONECT      S1     3 C2   C5   O6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   C4   C7   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 S1   C4   H51  H52
CONECT      O6     1 S1
CONECT      C7     4 C3   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9  H101 H102 H103
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    SSB             26
HETNAM     SSB 3-BUTYLTHIOLANE 1-OXIDE
FORMUL      SSB    C8 H16 O1 S1

RESIDUE   SSC     23
CONECT      NS     3 C1S  C4S  HNS
CONECT      C1S    4 NS   CS   CSS  H1S
CONECT      CS     3 C1S  O1S  O2S
CONECT      O1S    1 CS
CONECT      O2S    2 CS   H2S
CONECT      CSS    4 C1S  C3S HSS1 HSS2
CONECT      C3S    4 CSS  C4S H3S1 H3S2
CONECT      C4S    4 NS   C3S  C5S  H4S
CONECT      C5S    4 C4S  C6S H5S1 H5S2
CONECT      C6S    3 C5S  O3S  O4S
CONECT      O3S    2 C6S  H3S
CONECT      O4S    1 C6S
CONECT      HNS    1 NS
CONECT      H1S    1 C1S
CONECT      H2S    1 O2S
CONECT     HSS1    1 CSS
CONECT     HSS2    1 CSS
CONECT     H3S1    1 C3S
CONECT     H3S2    1 C3S
CONECT      H4S    1 C4S
CONECT     H5S1    1 C5S
CONECT     H5S2    1 C5S
CONECT      H3S    1 O3S
END   
HET    SSC             23
HETNAM     SSC (2S,5S)-5-CARBOXYMETHYLPROLINE
FORMUL      SSC    C7 H11 N1 O4

RESIDUE   SSD     38
CONECT      C1     4 C2   C5   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   S4   H31  H32
CONECT      C5     4 C1   S4   C6   H5
CONECT      S4     3 C3   C5   C7
CONECT      O2     2 C2   HO2
CONECT      O1     2 C1   HO1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 S4   C8   H71  H72
CONECT      C8     4 C7   C9   O8   H8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O8     2 C8   HO8
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
CONECT      HO8    1 O8
END   
HET    SSD             38
HETSYN     SSD DIASTEREOMER OF SALACINOL
HETNAM     SSD 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSD ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSD    C9 H18 O9 S2 2-

RESIDUE   SSE     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   SE4  H31  H32
CONECT      SE4    3 C3   C5   C7
CONECT      C5     4 C1   SE4  C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 SE4  C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    SSE             38
HETSYN     SSE SELENO-SALACINOL, BLINTOL
HETNAM     SSE 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSE ]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSE    C9 H18 O9 S1 Se1 2-

RESIDUE   SSF     40
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   N34  H2
CONECT      C3     3 C4   C10  N34
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C1   C4   H5
CONECT      C10    3 C3   C12  O35
CONECT      C11    3 C12  C17  N34
CONECT      C12    3 C10  C11  C13
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C17    3 C11  C18  O27
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C20    3 C18  C23  H20
CONECT      C21    3 C19  C25  H21
CONECT      C23    3 C20  C25  C28
CONECT      C25    3 C21  C23  N31
CONECT      O27    1 C17
CONECT      C28    3 C23  O29  O30
CONECT      O29    2 C28 HO29
CONECT      O30    1 C28
CONECT      N31    3 C25 HN31 HN3A
CONECT      N34    3 C2   C3   C11
CONECT      O35    2 C10  C36
CONECT      C36    4 O35  H36 H36A H36B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO29    1 O29
CONECT     HN31    1 N31
CONECT     HN3A    1 N31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
END   
HET    SSF             40
HETNAM     SSF 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]b
HETNAM   2 SSF enzoic acid
FORMUL      SSF    C18 H16 N2 O4

RESIDUE   SSG     24
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   H1S
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   H2O
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   H3O
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H62  H61
CONECT      O6     2 C6   H6
CONECT      S4     2 C4   H4S
CONECT      H1     1 C1
CONECT      H1S    1 S1
CONECT      H2     1 C2
CONECT      H2O    1 O2
CONECT      H3     1 C3
CONECT      H3O    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H6     1 O6
CONECT      H4S    1 S4
END   
HET    SSG             24
HETNAM     SSG 1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE
FORMUL      SSG    C6 H12 O4 S2

RESIDUE   SSH     24
CONECT      O2     2 C1   H2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   OT  H2C1
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HB
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      OT     2 C2   HT
CONECT      H2     1 O2
CONECT     H2C1    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT      HB     1 O5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      HT     1 OT
END   
HET    SSH             24
HETSYN     SSH D-2-KETO-3-DEOXYGLUCONATE
HETNAM     SSH 3-DEOXY-D-ARABINO-HEXONIC ACID
FORMUL      SSH    C6 H12 O6

RESIDUE   SSI     38
CONECT      P      4 O1P  O2P  O3P  C6'
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C4   C8   C1'
CONECT      C1'    4 C9   N4'  H1' H1'A
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      C3'    4 O3'  C4'  H3' H3'A
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  N4'  C5'  H4'
CONECT      N4'    3 C1'  C4' HN4'
CONECT      C5'    4 C4'  C6'  H5' H5'A
CONECT      C6'    4 P    C5'  H6' H6'A
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1P    1 O1P
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      HN7    1 N7
END   
HET    SSI             38
HETSYN     SSI S-SerMe-ImmH phosphonate
HETNAM     SSI [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d
HETNAM   2 SSI ]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
FORMUL      SSI    C11 H17 N4 O5 P1

RESIDUE   SSJ     68
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C30
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    2 C5   C31
CONECT      C31    2 C30  C32
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33  N35  C37  C38
CONECT      N35    3 C34  C36  O41
CONECT      C36    4 C32  N35  C39  C40
CONECT      C37    4 C34  H37 H37A H37B
CONECT      C38    4 C34  H38 H38A H38B
CONECT      C39    4 C36  H39 H39A H39B
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C40    4 C36  H40 H40A H40B
CONECT      O41    2 N35 HO41
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO41    1 O41
END   
HET    SSJ             68
HETNAM     SSJ 2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-
HETNAM   2 SSJ 1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen tripho
HETNAM   3 SSJ sphate)
FORMUL      SSJ    C19 H28 N3 O15 P3

RESIDUE   SSL     69
CONECT      OR     2 ND   HOR
CONECT      ND     3 OR   CE   CC
CONECT      CE     4 ND   CE1  CE2  CF
CONECT      CE1    4 CE  H1CE H2CE H3CE
CONECT      CE2    4 CE  H4CE H5CE H6CE
CONECT      CF     4 CE   CB  HACF HBCF
CONECT      CB     4 CF   OR2  OR1  CR1
CONECT      OR2    2 CB   CG
CONECT      CG     4 OR2  C2  HACG HBCG
CONECT      C2     4 CG   N1   CA   C1
CONECT      N1     3 C2   CB1  HN1
CONECT      CB1    3 N1   CB6  CB2
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  NA1  CB3
CONECT      NA1    2 CB4  NA2
CONECT      NA2    2 NA1  NA3
CONECT      NA3    1 NA2
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB2    3 CB1  CB3  NN1
CONECT      NN1    3 CB2  ON1  ON2
CONECT      ON1    1 NN1
CONECT      ON2    1 NN1
CONECT      CA     4 C2   OR1 H1CA H2CA
CONECT      OR1    2 CB   CA
CONECT      C1     4 C2   O2   H11  H12
CONECT      O2     2 C1   PA
CONECT      PA     4 O2   O1A  O2A  O3A
CONECT      O1A    2 PA   HO1
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   HO2
CONECT      O2B    2 PB   HO3
CONECT      O3B    1 PB
CONECT      CR1    4 CB   CC  HACR HBCR
CONECT      CC     4 ND   CR1  CC1  CC2
CONECT      CC1    4 CC  H1CC H2CC H3CC
CONECT      CC2    4 CC  H4CC H5CC H6CC
CONECT      HOR    1 OR
CONECT     H1CE    1 CE1
CONECT     H2CE    1 CE1
CONECT     H3CE    1 CE1
CONECT     H4CE    1 CE2
CONECT     H5CE    1 CE2
CONECT     H6CE    1 CE2
CONECT     HACF    1 CF
CONECT     HBCF    1 CF
CONECT     HACG    1 CG
CONECT     HBCG    1 CG
CONECT      HN1    1 N1
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB3    1 CB3
CONECT     H1CA    1 CA
CONECT     H2CA    1 CA
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     HACR    1 CR1
CONECT     HBCR    1 CR1
CONECT     H1CC    1 CC1
CONECT     H2CC    1 CC1
CONECT     H3CC    1 CC1
CONECT     H4CC    1 CC2
CONECT     H5CC    1 CC2
CONECT     H6CC    1 CC2
xxCONECT      HO1    1 O1A
xxCONECT      HO2    1 O1B
xxCONECT      HO3    1 O2B
END   
HET    SSL             69
HETNAM     SSL (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL
HETNAM   2 SSL )PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOX
HETNAM   3 SSL A-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPH
HETNAM   4 SSL ATE
FORMUL      SSL    C19 H30 N6 O12 P2

RESIDUE   SSM     30
CONECT      C2     4 C    H2   H2A  H2B
CONECT      C      3 C2   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   SD   HG   HGA
CONECT      SD     3 CG   OD1  CE
CONECT      OD1    1 SD
CONECT      CE     4 SD   HE   HEA  HEB
CONECT      C3     3 CA   O3   N2
CONECT      O3     1 C3
CONECT      N2     3 C3   C1   HN2
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HEB    1 CE
CONECT      HN2    1 N2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    SSM             30
HETNAM     SSM (2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]but
HETNAM   2 SSM anamide
FORMUL      SSM    C8 H16 N2 O3 S1

RESIDUE   SSN     13
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   O4   H4
CONECT      O4     1 C4
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
END   
HET    SSN             13
HETSYN     SSN Succinic semialdehyde
HETNAM     SSN 4-oxobutanoic acid
FORMUL      SSN    C4 H6 O3

RESIDUE   SSO     38
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   S4   H31  H32
CONECT      S4     3 C3   C5   C7
CONECT      C5     4 C1   S4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 S4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   C10  O9   H9
CONECT      C10    4 C9   O10 H101 H102
CONECT      O10    2 C10  H10
CONECT      O9     2 C9   S9
CONECT      S9     4 O9   O11  O12  O13
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      O13    1 S9
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H10    1 O10
END   
HET    SSO             38
HETSYN     SSO SALACINOL
HETNAM     SSO 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL
HETNAM   2 SSO ]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
FORMUL      SSO    C9 H18 O9 S2 2-

RESIDUE   SSP     22
CONECT      S1     2 S2   CG1
CONECT      S2     2 S1   CG2
CONECT      CA1    4 CB1 HA11 HA12 HA13
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 S1   CB1 HG11 HG12
CONECT      CA2    4 CB2 HA21 HA22 HA23
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 S2   CB2 HG21 HG22
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HA13    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
END   
HET    SSP             22
HETNAM     SSP DITHIOBIS-(PROPANE)
FORMUL      SSP    C6 H14 S2

RESIDUE   SSR     62
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C1   C5   O16
CONECT      N9     3 C3   C10  C35
CONECT      C10    3 N9   C11  C46
CONECT      C11    3 C4   C10  C17
CONECT      C12    4 C5   H12 H12A H12B
CONECT      O16    2 C6  HO16
CONECT      C17    3 C11  N18  O32
CONECT      N18    3 C17  C19  C23
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22 HN21
CONECT      C22    4 N21  C23  H22 H22A
CONECT      C23    4 N18  C22  H23 H23A
CONECT      O32    1 C17
CONECT      C35    3 N9   C36  C40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C35  C39  H40
CONECT      C46    4 C10  C47  H46 H46A
CONECT      C47    3 C46  C50  C54
CONECT      C50    3 C47  C51  C58
CONECT      C51    3 C50  C52  F62
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C47  C53  H54
CONECT      C58    4 C50  H58 H58A H58B
CONECT      F62    1 C51
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO16    1 O16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN21    1 N21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
END   
HET    SSR             62
HETSYN     SSR [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phen
HETSYN   2 SSR yl-1H-indol-3-yl]-piperazin-1-yl-methanone
HETNAM     SSR 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(pipera
HETNAM   2 SSR zin-1-ylcarbonyl)-1H-indol-5-ol
FORMUL      SSR    C28 H28 F1 N3 O2

RESIDUE   SSS     49
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    2 PA   HO2
CONECT      O2A    2 PA   HO1
CONECT      O3A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      O6     1 C6
CONECT      N3     3 C4  H3N1 H3N2
CONECT      C6     3 O6   N6   C5
CONECT      N6     3 C6   C61  H6
CONECT      C61    4 N6   C62  C63  H61
CONECT      C62    3 C61  O65  O66
CONECT      C63    4 C61  C64 H631 H632
CONECT      C64    3 C63  O67  O68
CONECT      O65    1 C62
CONECT      O66    2 C62  H66
CONECT      O67    1 C64
CONECT      O68    2 C64  H68
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
CONECT      H6     1 N6
CONECT      H61    1 C61
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT      H66    1 O66
CONECT      H68    1 O68
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O1A
END   
HET    SSS             49
HETSYN     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1
HETSYN   2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
HETNAM     SSS N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1
HETNAM   2 SSS H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
FORMUL      SSS    C13 H19 N4 O12 P1

RESIDUE   SSU     34
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  S1P  OP2  OP3
CONECT      S1P    1 P
CONECT      OP2    2 P    H2P
CONECT      OP3    2 P    H3P
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 N3
END   
HET    SSU             34
HETSYN     SSU SP-SULFUR-SUBSTITUTED URIDINE
HETNAM     SSU URIDINE-5'-PHOSPHOROTHIOATE
FORMUL      SSU    C9 H13 N2 O8 P1 S1

RESIDUE   SSV     34
CONECT      CAB    4 CAP HAB1 HAB2 HAB3
CONECT      CAP    3 CAB  OAC  CAO
CONECT      OAC    1 CAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAM  HAN
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAA  HAD
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    SSV             34
HETNAM     SSV (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-
HETNAM   2 SSV one
FORMUL      SSV    C15 H18 O1

RESIDUE   ST1     25
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   ON1  ON2
CONECT      ON1    1 N5
CONECT      ON2    1 N5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H6     1 C6
END   
HET    ST1             25
HETNAM     ST1 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
FORMUL      ST1    C9 H8 N2 O6

RESIDUE   ST2     25
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HO5    1 O5
CONECT      H6     1 C6
END   
HET    ST2             25
HETNAM     ST2 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
FORMUL      ST2    C9 H10 N2 O4

RESIDUE   ST3     24
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3  HN31 HN32
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4'  CM4
CONECT      O4'    1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST3             24
HETNAM     ST3 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
FORMUL      ST3    C9 H10 N2 O3

RESIDUE   ST4     31
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    4 N3   N1   N2   H3'
CONECT      N1     3 C3' HN11 HN12
CONECT      N2     3 C3' HN21 HN22
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H3'    1 C3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST4             31
HETNAM     ST4 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
FORMUL      ST4    C10 H14 N4 O3

RESIDUE   ST5     30
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    3 N3   O3   CM3
CONECT      O3     1 C3'
CONECT      CM3    4 C3'  O3' HM31 HM32
CONECT      O3'    2 CM3  HO3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT      HO3    1 O3'
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST5             30
HETNAM     ST5 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
FORMUL      ST5    C11 H12 N2 O5

RESIDUE   ST6     32
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    1 C'
CONECT      O2'    2 C'  HO2'
CONECT      C1     3 C'   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     3 C3   C3'  HN3
CONECT      C3'    3 N3   O3   CM3
CONECT      O3     1 C3'
CONECT      CM3    4 C3'  N3' HM31 HM32
CONECT      N3'    4 CM3 HN31 HN32 HN33
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   C4'  HN4
CONECT      C4'    3 N4   O4   CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4' HM41 HM42 HM43
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT     HO2'    1 O2'
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     HN33    1 N3'
CONECT      HN4    1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    ST6             32
HETNAM     ST6 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
FORMUL      ST6    C11 H14 N3 O4 1+

RESIDUE   ST7     93
CONECT      C9     4 N6   H1   H2   H3
CONECT      N6     3 C9   C8   H4
CONECT      C8     3 N6   O3   N4
CONECT      O3     1 C8
CONECT      N4     3 C8   C7   H5
CONECT      C7     3 N4   N5   N3
CONECT      N5     2 C7   H6
CONECT      N3     3 C7   C6   H7
CONECT      C6     4 N3   C5   H8   H9
CONECT      C5     4 C6   C4   H10  H11
CONECT      C4     4 C5   C2   H12  H13
CONECT      C2     4 C4   C1   N2   H14
CONECT      C1     3 C2   O2   N1
CONECT      O2     1 C1
CONECT      N1     3 C1   C12  C11
CONECT      C12    4 N1   C13  H15  H16
CONECT      C13    3 C12  C20  C24
CONECT      C20    3 C13  C21  H17
CONECT      C21    3 C20  C22  H18
CONECT      C22    3 C21  C23  H19
CONECT      C23    3 C22  C24  H20
CONECT      C24    3 C13  C23  H21
CONECT      C11    4 N1   C14  H22  H23
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H24
CONECT      C16    3 C15  C17  H25
CONECT      C17    3 C16  C18  H26
CONECT      C18    3 C17  C19  H27
CONECT      C19    3 C14  C18  H28
CONECT      N2     3 C2   C3   H29
CONECT      C3     3 N2   O1   C10
CONECT      O1     1 C3
CONECT      C10    4 C3   N7   H30  H31
CONECT      N7     3 C10  N8   C26
CONECT      N8     2 N7   N9
CONECT      N9     2 N8   C25
CONECT      C25    3 N9   C26  H32
CONECT      C26    3 N7   C25  C27
CONECT      C27    4 C26  O4   H33  H34
CONECT      O4     2 C27  N11
CONECT      N11    2 O4   C28
CONECT      C28    3 N11  C29  H35
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  C34  C31
CONECT      C34    3 C30  C35  H36
CONECT      C35    3 C34  C36  H37
CONECT      C36    3 C35  C37  H38
CONECT      C37    3 C36  C31  H39
CONECT      C31    3 C30  C37  N10
CONECT      N10    2 C31  C32
CONECT      C32    3 N10  C33  H40
CONECT      C33    3 C29  C32  H41
CONECT      H1     1 C9
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 N6
CONECT      H5     1 N4
CONECT      H6     1 N5
CONECT      H7     1 N3
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 C4
CONECT      H13    1 C4
CONECT      H14    1 C2
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C20
CONECT      H18    1 C21
CONECT      H19    1 C22
CONECT      H20    1 C23
CONECT      H21    1 C24
CONECT      H22    1 C11
CONECT      H23    1 C11
CONECT      H24    1 C15
CONECT      H25    1 C16
CONECT      H26    1 C17
CONECT      H27    1 C18
CONECT      H28    1 C19
CONECT      H29    1 N2
CONECT      H30    1 C10
CONECT      H31    1 C10
CONECT      H32    1 C25
CONECT      H33    1 C27
CONECT      H34    1 C27
CONECT      H35    1 C28
CONECT      H36    1 C34
CONECT      H37    1 C35
CONECT      H38    1 C36
CONECT      H39    1 C37
CONECT      H40    1 C32
CONECT      H41    1 C33
END   
HET    ST7             93
HETNAM     ST7 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~
HETNAM   2 ST7 2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methy
HETNAM   3 ST7 l)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
FORMUL      ST7    C37 H41 N11 O4

RESIDUE   ST8     49
CONECT      C2     3 N3   N1   N2
CONECT      C10    4 C11  O6  H101 H102
CONECT      C11    4 C10  C12  C16  H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C11  C15 H161 H162
CONECT      C19    3 C20  C18  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C17  H22
CONECT      N25    3 C23 H251 H252
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O6   C5
CONECT      O6     2 C10  C4
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   O8
CONECT      N9     3 C6  H9N1 H9N2
CONECT      C6     3 C5   N9   N1
CONECT      N1     2 C2   C6
CONECT      N2     3 C2   C17  H2
CONECT      C17    3 C22  N2   C18
CONECT      C18    3 C19  C17  H18
CONECT      C23    3 C20  N25  O24
CONECT      O8     1 N7
CONECT      O24    1 C23
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT     H9N1    1 N9
CONECT     H9N2    1 N9
CONECT      H2     1 N2
CONECT      H18    1 C18
END   
HET    ST8             49
HETNAM     ST8 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-
HETNAM   2 ST8 YL]AMINO}BENZAMIDE
FORMUL      ST8    C18 H22 N6 O3

RESIDUE   ST9    137
CONECT      C1     3 C2   O2   S1P
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A H2AA
CONECT      O2A    2 P1A HO2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    2 P2A HO4A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    2 P3B HO7A
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A H8AA
CONECT      O8A    2 P3B HO8A
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H1B    1 C1B
CONECT     H2AA    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
xxCONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
xxCONECT     HO7A    1 O7A
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT     H8AA    1 C8A
xxCONECT     HO8A    1 O8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    ST9            137
HETNAM     ST9 STEAROYL-COENZYME A
FORMUL      ST9    C39 H70 N7 O17 P3 S1

RESIDUE   STA     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CH     4 CA   OH   CM   HC
CONECT      OH     2 CH   HH
CONECT      CM     4 CH   C    HM1  HM2
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HC     1 CH
CONECT      HH     1 OH
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HXT    1 OXT
END   
HET    STA             29
HETNAM     STA STATINE
FORMUL      STA    C8 H17 N1 O3

RESIDUE   STB     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O7   N
CONECT      O7     1 C7
CONECT      N      3 C7   C1'  HN
CONECT      C1'    4 N    C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  N5' H4'1 H4'2
CONECT      N5'    3 C4'  C6'  HN5
CONECT      C6'    4 N5'  S7' H6'1 H6'2
CONECT      S7'    2 C6'  HS7
CONECT      S      4 C4   O1S  O2S  N3S
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 S   HN31 HN32
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      HN5    1 N5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HS7    1 S7'
CONECT     HN31    1 N3S
CONECT     HN32    1 N3S
END   
HET    STB             39
HETNAM     STB 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
FORMUL      STB    C12 H19 N3 O3 S2

RESIDUE   STC     27
CONECT      N1     3 C2   S13 HN11
CONECT      C2     3 N1   C3   C4
CONECT      C3     3 C2   C5   H31
CONECT      C4     3 C2   C6   H41
CONECT      C5     3 C3   C7   H51
CONECT      C6     3 C4   C7   H61
CONECT      C7     3 C5   C6   CL8
CONECT      CL8    1 C7
CONECT      S13    4 N1   C15  O16  O17
CONECT      C15    3 S13  C18  C19
CONECT      O16    1 S13
CONECT      O17    1 S13
CONECT      C18    3 C15  S20  C21
CONECT      C19    3 C15  C22 H191
CONECT      S20    2 C18  C22
CONECT      C21    3 C18  O23  O24
CONECT      C22    3 C19  S20 H221
CONECT      O23    2 C21 H231
CONECT      O24    1 C21
CONECT     HN11    1 N1
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H191    1 C19
CONECT     H221    1 C22
CONECT     H231    1 O23
END   
HET    STC             27
HETNAM     STC 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACI
HETNAM   2 STC D
FORMUL      STC    C11 H8 Cl1 N1 O4 S2

RESIDUE   STD     87
CONECT      C1     3 C2   C3   C5
CONECT      C2     3 C1   N1   O2
CONECT      N1     3 C2   C4   C20
CONECT      C3     3 C1   O1   C20
CONECT      C4     4 N1   O4   C12  H4
CONECT      O1     1 C3
CONECT      O2     1 C2
CONECT      C5     3 C1   C6   O3
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C13  C14  H10
CONECT      C11    4 C8  H111 H112 H113
CONECT      O3     2 C5   HO3
CONECT      O4     2 C4   C25
CONECT      C12    4 C4   C15 H121 H122
CONECT      C13    4 C10  C16  O5   H13
CONECT      C14    4 C10 H141 H142 H143
CONECT      C15    4 C12  C26 H151 H152
CONECT      C16    4 C13  C17  C18  H16
CONECT      O5     2 C13  C19
CONECT      C17    4 C16  O8   C30  H17
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 O5   O8   C28  C29
CONECT      C20    4 N1   C3   C21  H20
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    3 C21  N2   O6
CONECT      C23    4 C21 H231 H232 H233
CONECT      N2     3 C22  C24  HN2
CONECT      O6     1 C22
CONECT      C24    4 N2  H241 H242 H243
CONECT      C25    4 O4   C26  C27  H25
CONECT      C26    4 C15  C25  O7   H26
CONECT      O7     2 C26  HO7
CONECT      C27    4 C25 H271 H272 H273
CONECT      O8     2 C17  C19
CONECT      C28    4 C19  C31  C32  O9
CONECT      C29    4 C19 H291 H292 H293
CONECT      C30    3 C17  C32  H30
CONECT      C31    4 C28  O9  H311 H312
CONECT      C32    3 C28  C30  H32
CONECT      O9     2 C28  C31
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO3    1 O3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN2    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO7    1 O7
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
END   
HET    STD             87
HETSYN     STD 2-PYRROLIDINEACETAMIDE, 4-[6-(1,4-DIMETHYLSPIRO[2,9-DIO
HETSYN   2 STD XABICYCLO[3.3.1]NON-6-ENE-8,2'-OXIRAN-3-YL)-1-HYDROXY-4
HETSYN   3 STD -METHYL-2,4-HEPTADIENYLIDENE]-N,ALPHA-DIMETHYL-3,5-DIOX
HETSYN   4 STD O-1-(TETRAHYDRO-5-HYDROXY-6-METHYL-2H-PYRAN-2-YL)-; POR
HETSYN   5 STD TAMYCIN
HETNAM     STD STREPTOLYDIGIN
FORMUL      STD    C32 H44 N2 O9

RESIDUE   STE     56
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    STE             56
HETNAM     STE STEARIC ACID
FORMUL      STE    C18 H36 O2

RESIDUE   STF     26
CONECT      C8     4 S12  C9   C7   H7
CONECT      S12    2 C8   C11
CONECT      C11    3 S12  N10  S18
CONECT      N10    2 C11  C9
CONECT      C9     3 C8   N10  O17
CONECT      O17    1 C9
CONECT      S18    2 C11  H19
CONECT      C7     4 C8   C1   H6   H5
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H4
CONECT      C5     3 C6   C4   H3
CONECT      C4     3 C5   C3   C13
CONECT      C3     3 C4   C2   H2
CONECT      C2     3 C1   C3   H1
CONECT      C13    4 C4   F16  F15  F14
CONECT      F16    1 C13
CONECT      F15    1 C13
CONECT      F14    1 C13
CONECT      H7     1 C8
CONECT      H19    1 S18
CONECT      H6     1 C7
CONECT      H5     1 C7
CONECT      H4     1 C6
CONECT      H3     1 C5
CONECT      H2     1 C3
CONECT      H1     1 C2
END   
HET    STF             26
HETNAM     STF (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZ
HETNAM   2 STF OL-4-ONE
FORMUL      STF    C11 H8 F3 N1 O1 S2

RESIDUE   STG     65
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O20
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    3 C1   C5   C9
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O33  H16
CONECT      C17    4 C13  C16  O19  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      O19    2 C17  HO1
CONECT      O20    2 C3   C21
CONECT      C21    4 O20  C22  O27  H21
CONECT      C22    4 C21  C23  O28  H22
CONECT      C23    4 C22  C24  O29  H23
CONECT      C24    4 C23  C25  O30  H24
CONECT      C25    4 C24  C26  O27  H25
CONECT      C26    3 C25  O31  O32
CONECT      O27    2 C21  C25
CONECT      O28    2 C22  HO8
CONECT      O29    2 C23  HO9
CONECT      O30    2 C24  HO3
CONECT      O31    1 C26
CONECT      O32    2 C26  HO2
CONECT      O33    2 C16  HO0
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO1    1 O19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      HO8    1 O28
CONECT      HO9    1 O29
CONECT      HO3    1 O30
CONECT      HO2    1 O32
CONECT      HO0    1 O33
END   
HET    STG             65
HETNAM     STG ESTRIOL 3-(B-D-GLUCURONIDE)
FORMUL      STG    C24 H32 O9

RESIDUE   STH     21
CONECT      C8     4 O8   C1   S7   H8
CONECT      O8     2 C8   HO8
CONECT      C1     3 C8   C2   C6
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O2   N7   S7   H7
CONECT      O2     2 C2   C7
CONECT      N7     3 C7  HN71 HN72
CONECT      S7     2 C8   C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    STH             21
HETNAM     STH 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
FORMUL      STH    C8 H9 N1 O2 S1

RESIDUE   STI     68
CONECT      C1     3 C6   C2   H11
CONECT      C6     3 C1   C5   H61
CONECT      C5     3 C6   C4   C7
CONECT      C4     3 C5   N3   H41
CONECT      N3     2 C4   C2
CONECT      C2     3 C1   N3   H21
CONECT      C7     3 C5   C12  N8
CONECT      C12    3 C7   C11 H121
CONECT      C11    3 C12  N10 H111
CONECT      N10    2 C11  C9
CONECT      C9     3 N10  N8   N13
CONECT      N8     2 C7   C9
CONECT      N13    3 C9   C14 H131
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  C18  C20
CONECT      C18    3 C19  C17 H181
CONECT      C17    3 C18  C16 H171
CONECT      C16    3 C17  C15  N21
CONECT      C15    3 C14  C16 H151
CONECT      N21    3 C16  C22 H211
CONECT      C22    3 N21  C23  O29
CONECT      C23    3 C22  C25  C29
CONECT      C25    3 C23  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  C28  C46
CONECT      C28    3 C27  C29 H281
CONECT      C29    3 C23  C28 H291
CONECT      C46    4 C27  N48 H461 H462
CONECT      N48    3 C46  C53  C49
CONECT      C53    4 N48  C52 H531 H532
CONECT      C52    4 C53  N51 H521 H522
CONECT      N51    3 C52  C54  C50
CONECT      C54    4 N51 H541 H542 H543
CONECT      C50    4 N51  C49 H501 H502
CONECT      C49    4 N48  C50 H491 H492
CONECT      O29    1 C22
CONECT      C20    4 C19 H201 H202 H203
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT      H41    1 C4
CONECT      H21    1 C2
CONECT     H121    1 C12
CONECT     H111    1 C11
CONECT     H131    1 N13
CONECT     H181    1 C18
CONECT     H171    1 C17
CONECT     H151    1 C15
CONECT     H211    1 N21
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    STI             68
HETSYN     STI STI-571;IMATINIB
HETNAM     STI 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRI
HETNAM   2 STI DIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
FORMUL      STI    C29 H31 N7 O1

RESIDUE   STJ     40
CONECT      F1     1 C2
CONECT      C2     4 F1   F3   F4   O5
CONECT      F3     1 C2
CONECT      F4     1 C2
CONECT      O5     2 C2   C6
CONECT      C6     3 O5   C7   C14
CONECT      C7     3 C6   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C9   C12  N16
CONECT      C12    3 C11  C14  H12
CONECT      C14    3 C6   C12  H14
CONECT      N16    3 C11  C18 HN16
CONECT      C18    3 N16  N19  C24
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  N22  H20
CONECT      N22    2 C20  C23
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C18  C23  H24
CONECT      C26    3 C23  C27  C34
CONECT      C27    3 C26  C29  H27
CONECT      C29    3 C27  C30  C36
CONECT      C30    3 C29  C32  H30
CONECT      C32    3 C30  C34  H32
CONECT      C34    3 C26  C32  H34
CONECT      C36    3 C29  O37  N38
CONECT      O37    1 C36
CONECT      N38    3 C36 HN38 HN3A
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     HN38    1 N38
CONECT     HN3A    1 N38
END   
HET    STJ             40
HETNAM     STJ 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)
HETNAM   2 STJ benzamide
FORMUL      STJ    C18 H13 F3 N4 O2

RESIDUE   STL     29
CONECT      C1     3 C2   C6   O3
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O1
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O1     2 C12  HO1
CONECT      O2     2 C3   HO2
CONECT      O3     2 C1   HO3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    STL             29
HETNAM     STL RESVERATROL
FORMUL      STL    C14 H12 O3

RESIDUE   STN     28
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CG     4 CD1  CB   CD2  HG
CONECT      CN     4 CA   N   HCN1 HCN2
CONECT      CA     4 CN   CB   C    HA
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      C      3 CA   O    OXT
CONECT      CM     3 N    OM   HM
CONECT      ON     2 N    HN
CONECT      N      3 CN   CM   ON
CONECT      OM     1 CM
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HG     1 CG
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT      HA     1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HM     1 CM
CONECT      HN     1 ON
CONECT      HXT    1 OXT
END   
HET    STN             28
HETNAM     STN 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
FORMUL      STN    C8 H15 N1 O4

RESIDUE   STO     61
CONECT      C1     3 C2   C23  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C23
CONECT      N6     3 C5   C7   C24
CONECT      C7     3 N6   C8   C22
CONECT      C8     3 C7   N9   C16
CONECT      N9     3 C8   C10  C28
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C16
CONECT      C16    3 C8   C15  C17
CONECT      C17    3 C16  C18  C21
CONECT      C18    3 C17  N19  O30
CONECT      N19    3 C18  C20  HN9
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C17  C20  C22
CONECT      C22    3 C7   C21  C23
CONECT      C23    3 C1   C5   C22
CONECT      C24    4 N6   C25  O29  C35
CONECT      C25    4 C24  C26  O33  H25
CONECT      C26    4 C25  C27  N31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 N9   C27  O29  H28
CONECT      O29    2 C24  C28
CONECT      O30    1 C18
CONECT      N31    3 C26  C32  HN3
CONECT      C32    4 N31 H321 H322 H323
CONECT      O33    2 C25  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT      C35    4 C24 H351 H352 H353
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN9    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      HN3    1 N31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    STO             61
HETNAM     STO STAUROSPORINE
FORMUL      STO    C28 H26 N4 O3

RESIDUE   STP     46
CONECT      PG     4 O1G  O2G  O3G  O3B
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PG   PB
CONECT      PA     4 S1A  O2A  O3A  O5'
CONECT      S1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PB   PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    STP             46
HETNAM     STP 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
FORMUL      STP    C10 H16 N5 O11 P3 S1

RESIDUE   STR     53
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  O20  C21
CONECT      O20    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    STR             53
HETNAM     STR PROGESTERONE
FORMUL      STR    C21 H30 O2

RESIDUE   STS     35
CONECT      S10    2 C2   H10
CONECT      C2     4 S10  C1   H21  H22
CONECT      C1     4 C2   C11  C3   H1
CONECT      C11    3 C1   N13  N12
CONECT      N13    2 C11  C15
CONECT      C15    3 N13  C14  C17
CONECT      C14    3 C15  N12  C16
CONECT      N12    3 C11  C14  H12
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  N18  H19
CONECT      N18    3 C19  C17  H18
CONECT      C17    3 C15  N18  H17
CONECT      C3     4 C1   C4   H31  H32
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      H10    1 S10
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H12    1 N12
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H18    1 N18
CONECT      H17    1 C17
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    STS             35
HETNAM     STS 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRI
HETNAM   2 STS DIN-5-IUM
FORMUL      STS    C15 H16 N3 S1 1+

RESIDUE   STT     23
CONECT      OAD    1 SBN
CONECT      SBN    4 OAD  OAB  OAC  CAX
CONECT      OAB    2 SBN HOAB
CONECT      OAC    1 SBN
CONECT      CAX    4 SBN  CAV  HAX HAXA
CONECT      CAV    4 CAX  NBM  HAV HAVA
CONECT      NBM    3 CAV  CBI  CBJ
CONECT      CBI    3 NBM  OAA  CBK
CONECT      OAA    1 CBI
CONECT      CBJ    3 NBM  SAE  SBA
CONECT      SAE    1 CBJ
CONECT      SBA    3 CBJ  CBK HSBA
CONECT      CBK    3 CBI  SBA  CAG
CONECT      CAG    4 CBK  HAG HAGA HAGB
CONECT     HOAB    1 OAB
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT     HSBA    1 SBA
END   
HET    STT             23
HETNAM     STT 2-(5-methyl-4-oxo-2-thioxo-2,4-dihydro-3H-1lambda~4~,3-
HETNAM   2 STT thiazol-3-yl)ethanesulfonic acid
FORMUL      STT    C6 H9 N1 O4 S3

RESIDUE   STU     61
CONECT      O4     2 C25  C21
CONECT      C25    4 O4   C24  N3   H25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22  N4   H23
CONECT      C22    4 C23  C21  O6   H22
CONECT      C21    4 O4   C22  C26  N2
CONECT      C26    4 C21 H261 H262 H263
CONECT      N2     3 C21  C18  C17
CONECT      C18    3 N2   C19  C11
CONECT      C19    3 C18  C6   N3
CONECT      C6     3 C19  C7   C5
CONECT      C7     3 C6   C10  C8
CONECT      C10    3 C7   C11  C9
CONECT      C11    3 C18  C10  C12
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 N2   C12  C16
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      C9     4 C10  N1   H91  H92
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 C7   N1   O5
CONECT      O5     1 C8
CONECT      C5     3 C6   C20  C4
CONECT      C20    3 C5   C1   N3
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C25  C19  C20
CONECT      O6     2 C22  C27
CONECT      C27    4 O6  H271 H272 H273
CONECT      N4     3 C23  C28  HN4
CONECT      C28    4 N4  H281 H282 H283
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HN4    1 N4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    STU             61
HETNAM     STU STAUROSPORINE
FORMUL      STU    C28 H26 N4 O3

RESIDUE   STX     29
CONECT      N      3 CA   CD   HN
CONECT      CA     4 N    C    HA1  HA2
CONECT      C      3 CA   O    C5
CONECT      O      1 C
CONECT      CD     4 N    HD1  HD2  HD3
CONECT      C5     3 C    N4   O1
CONECT      N4     2 C5   N3
CONECT      N3     2 N4   C2
CONECT      C2     3 N3   O1   C6
CONECT      O1     2 C5   C2
CONECT      C6     4 C2   C7   C8   C9
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     4 C6   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    STX             29
HETSYN     STX 2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
HETNAM     STX 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ET
HETNAM   2 STX HANONE
FORMUL      STX    C9 H15 N3 O2

RESIDUE   STY     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   S
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      S      4 OH   O2   O3   O4
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     2 S    HO4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    STY             28
HETNAM     STY TYROSINE-O-SULPHONIC ACID
FORMUL      STY    C9 H11 N1 O6 S1

RESIDUE   STZ     33
CONECT      O3     2 C3   H3
CONECT      C3     4 O3   C4   C2   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HC
CONECT      C2     4 C3   C1   N2   H2
CONECT      N2     3 C2   CAM  HD
CONECT      CAM    3 N2   OAG  NAN
CONECT      OAG    1 CAM
CONECT      NAN    3 CAM  CAH  NAO
CONECT      CAH    4 NAN HAH1 HAH2 HAH3
CONECT      NAO    2 NAN  OAP
CONECT      OAP    1 NAO
CONECT      H3     1 O3
CONECT      HA     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HC     1 O1
CONECT      HD     1 N2
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
END   
HET    STZ             33
HETNAM     STZ STREPTOZOTOCIN
FORMUL      STZ    C8 H15 N3 O7

RESIDUE   SU0     43
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   N7
CONECT      O4     1 C11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 O3   N7   C8
CONECT      N7     3 C4   C7   HN7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O4   C10  O12
CONECT      O12    2 C11  C13
CONECT      C13    3 O12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O19
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C9   C13  C17
CONECT      O19    2 C15  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H17    1 C17
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT     HN1A    1 N1
END   
HET    SU0             43
HETNAM     SU0 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylpheny
HETNAM   2 SU0 l)acetamide
FORMUL      SU0    C18 H16 N2 O6 S1

RESIDUE   SU1     38
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C9   C10
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    3 C3   C2' H101
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C2'    3 C10  N1'  C3'
CONECT      C3'    3 C2'  C4'  C12
CONECT      C4'    3 C3'  C5'  C11
CONECT      C5'    3 N1'  C4' H5'1
CONECT      C11    4 C4' H111 H112 H113
CONECT      C12    4 C3'  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O3   O4
CONECT      O3     1 C14
CONECT      O4     2 C14  HO4
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     HN1'    1 N1'
CONECT     H5'1    1 C5'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO4    1 O4
END   
HET    SU1             38
HETSYN     SU1 SU5402
HETNAM     SU1 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2
HETNAM   2 SU1 -INDOLINONE
FORMUL      SU1    C17 H16 N2 O3

RESIDUE   SU2     46
CONECT      N1     3 C2   C8   HN1
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C9   C10  H3
CONECT      C4     3 C5   C9   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 C3   C4   C8
CONECT      C10    4 C3   C1' H101 H102
CONECT      C1'    3 C10  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  N4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N1'    3 C11  C2B  C6B
CONECT      C11    3 N1'  O3   H11
CONECT      O3     1 C11
CONECT      C2B    4 N1'  C3B H2'1 H2'2
CONECT      C3B    4 C2B  N4' H3'1 H3'2
CONECT      N4'    3 C4'  C3B  C5B
CONECT      C5B    4 N4'  C6B H5'1 H5'2
CONECT      C6B    4 N1'  C5B H6'1 H6'2
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      H11    1 C11
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT     H3'1    1 C3B
CONECT     H3'2    1 C3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
CONECT     H6'1    1 C6B
CONECT     H6'2    1 C6B
END   
HET    SU2             46
HETSYN     SU2 SU4984
HETNAM     SU2 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINON
HETNAM   2 SU2 E
FORMUL      SU2    C20 H21 N3 O2

RESIDUE   SU3    108
CONECT      C      3 O    CA   NAV
CONECT      N      3 CA   CAF  CD1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CB   CD1  OD2  HG
CONECT      CAF    3 N    OAG  CAH
CONECT      OAG    1 CAF
CONECT      CAH    4 CAF  NAI  CAL  HAH
CONECT      NAI    3 CAH  CAJ HNAI
CONECT      CAJ    3 NAI  OAK  OAM
CONECT      OAK    2 CAJ  CBW
CONECT      CAL    4 CAH  CAT  CBZ  CCA
CONECT      OAM    1 CAJ
CONECT      CAO    3 OAP  NAQ  OD2
CONECT      OAP    1 CAO
CONECT      NAQ    3 CAO  CBB  CBE
CONECT      CAR    4 CAS  CAZ  HAR HARA
CONECT      CAS    4 CAR  HAS HASA HASB
CONECT      CAT    4 CAL  HAT HATA HATB
CONECT      NAV    3 C    CAX HNAV
CONECT      CAX    4 NAV  CAY  CAZ  CBA
CONECT      CAY    3 CAX  NBK  OBL
CONECT      CAZ    4 CAR  CAX  CBA  HAZ
CONECT      CBA    4 CAX  CAZ HBAA HBAB
CONECT      CBB    4 NAQ  CBC  HBB  H20
CONECT      CBC    3 CBB  CBD  CBF
CONECT      CBD    3 CBC  CBE  CBI
CONECT      CBE    4 NAQ  CBD  HBE  H22
CONECT      CBF    3 CBC  CBG  HBF
CONECT      CBG    3 CBF  CBH  HBG
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBD  CBH  CBJ
CONECT      CBJ    4 CBI  CBS  HBJ HBJA
CONECT      NBK    3 CAY  SBM HNBK
CONECT      OBL    1 CAY
CONECT      SBM    4 NBK  CBN  OBO  OBP
CONECT      CBN    4 SBM  CBQ  CBR  HBN
CONECT      OBO    1 SBM
CONECT      OBP    1 SBM
CONECT      CBQ    4 CBN  CBR  HBQ HBQA
CONECT      CBR    4 CBN  CBQ  HBR HBRA
CONECT      CBS    4 CBJ  CBT  HBS HBSA
CONECT      CBT    4 CBS  CBU  HBT HBTA
CONECT      CBU    4 CBT  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  CBX  CBY
CONECT      CBW    4 OAK  CBV  HBW HBWA
CONECT      CBX    4 CBV  HBX HBXA HBXB
CONECT      CBY    4 CBV  HBY HBYA HBYB
CONECT      CBZ    4 CAL  HBZ HBZA HBZB
CONECT      CCA    4 CAL  HCA HCAA HCAB
CONECT      CD1    4 N    CG   HD1 HD1A
CONECT      OD2    2 CG   CAO
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HAH    1 CAH
CONECT     HNAI    1 NAI
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HASB    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT     HNAV    1 NAV
CONECT      HAZ    1 CAZ
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBB    1 CBB
CONECT      H20    1 CBB
CONECT      HBE    1 CBE
CONECT      H22    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT     HNBK    1 NBK
CONECT      HBN    1 CBN
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBT    1 CBT
CONECT     HBTA    1 CBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT     HBXB    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT     HBYB    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT     HBZB    1 CBZ
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT     HCAB    1 CCA
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
END   
HET    SU3            108
HETSYN     SU3 vaniprevir, MK-7009
HETNAM     SU3 (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsul
HETNAM   2 SU3 fonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9
HETNAM   3 SU3 ,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro
HETNAM   4 SU3 -1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazac
HETNAM   5 SU3 yclohenicosine-7(3H)-carboxamide
FORMUL      SU3    C38 H55 N5 O9 S1

RESIDUE   SU4     45
CONECT      O3     1 S
CONECT      S      4 O3   O2   C7   N
CONECT      O2     1 S
CONECT      C7     3 S    C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  O4   C9
CONECT      O4     2 C10  H4
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   H8
CONECT      N      3 S    C4   C3
CONECT      C4     4 N    C6   C5   HA
CONECT      C6     4 C4   C5  H61C H62C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C3     4 N    C2  H31C H32C
CONECT      C2     4 C3   C1   O1   C13
CONECT      C1     4 C2  H11C H12C H13C
CONECT      O1     2 C2   H1
CONECT      C13    3 C2   C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H4     1 O4
CONECT      H9     1 C9
CONECT      HA     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H1     1 O1
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    SU4             45
HETSYN     SU4 HYDROXYBENZENESULFONAMIDE
HETNAM     SU4 N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-pr
HETNAM   2 SU4 opyl]benzenesulfonamide
FORMUL      SU4    C18 H21 N1 O4 S1

RESIDUE   SU6     41
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C5   C9   H1
CONECT      O1     2 C1   H2
CONECT      C2     4 C1   C3   H3   H19
CONECT      N2     3 C12  C14  H4
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H5   H20
CONECT      O3     1 C12
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 N1   C4   C6
CONECT      C6     4 C5   H6   H7   H8
CONECT      C7     3 C4   C8   C9
CONECT      C8     4 C7   H9   H10  H11
CONECT      C9     3 N1   C7   C10
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 N2   O3   C11
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 N2   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      H1     1 N1
CONECT      H2     1 O1
CONECT      H3     1 C2
CONECT      H4     1 N2
CONECT      H5     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C8
CONECT      H10    1 C8
CONECT      H11    1 C8
CONECT      H12    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C2
CONECT      H20    1 C3
END   
HET    SU6             41
HETSYN     SU6 SU6668
HETNAM     SU6 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-yl
HETNAM   2 SU6 idene)methyl]-1H-pyrrol-3-yl}propanoic acid
FORMUL      SU6    C18 H18 N2 O3

RESIDUE   SU9     29
CONECT      N5'    3 C4'  C1'  H5'
CONECT      C4'    3 N5'  N3'  H4'
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  C1'  H2'
CONECT      C1'    3 N5'  C2'  C6'
CONECT      C6'    3 C1'  C9   H6'
CONECT      C9     3 C6'  C8   C4
CONECT      C8     3 C9   O10  N7
CONECT      O10    1 C8
CONECT      N7     3 C8   C5   HN7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   O11  C3
CONECT      O11    2 C2   C12
CONECT      C12    4 O11 H121 H122 H123
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C9   C5   C3
CONECT      H5'    1 N5'
CONECT      H4'    1 C4'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      HN7    1 N7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H3     1 C3
END   
HET    SU9             29
HETSYN     SU9 SU9516
HETNAM     SU9 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2
HETNAM   2 SU9 (3H)-ONE
FORMUL      SU9    C13 H11 N3 O2

RESIDUE   SUA     35
CONECT      S1     4 O1   O2   N1   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1  HN11 HN12
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 S1   C2   C4
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   N2
CONECT      N2     3 C6   C7  HN21
CONECT      C7     3 N2   S2   O3
CONECT      S2     1 C7
CONECT      O3     2 C7   C8
CONECT      C8     4 O3   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C13
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  S3  H121
CONECT      S3     2 C12  C13
CONECT      C13    3 C10  S3  H131
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT     HN21    1 N2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
END   
HET    SUA             35
HETSYN     SUA Carbonic Anhydrase II inhibitor 16923
HETNAM     SUA (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-
HETNAM   2 SUA YL-ETHYL) ESTER
FORMUL      SUA    C13 H14 N2 O3 S3

RESIDUE   SUB     60
CONECT      C1     3 N1   O3   C16
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C4   C11  H2
CONECT      C3     4 O1   C12  H31  H32
CONECT      C4     4 C2   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      O1     2 C3   C11
CONECT      O2     1 C11
CONECT      C11    3 C2   O1   O2
CONECT      C12    4 C3  H121 H122 H123
CONECT      C13    4 C14  N2  H131 H132
CONECT      O3     1 C1
CONECT      C14    4 C13  S1  H141 H142
CONECT      S1     2 C14  C15
CONECT      C15    4 S1   C16 H151 H152
CONECT      C16    4 C1   C15  N2   H16
CONECT      N2     3 C13  C16  S2
CONECT      S2     4 N2   C17  O4   O5
CONECT      C17    3 S2   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C23    4 C20 H231 H232 H233
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    SUB             60
HETSYN     SUB (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC
HETSYN   2 SUB ID-L-PHENYLALANINE ETHYL ESTER
HETNAM     SUB 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA
HETNAM   2 SUB RBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER
FORMUL      SUB    C23 H28 N2 O5 S2

RESIDUE   SUC     45
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    SUC             45
HETNAM     SUC SUCROSE
FORMUL      SUC    C12 H22 O11

RESIDUE   SUD     63
CONECT      C1     4 O2B  C27  H11  H12
CONECT      N1     3 C3   C6   C1'
CONECT      C3     3 N1   N3   O8
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O8     1 C3
CONECT      N4     3 C4  HN41 HN42
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  H2
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 C1   PB
CONECT      O3B    2 PB   H3B
CONECT      C27    4 C1   C28  O33  H27
CONECT      C28    4 C27  C29  O31  C32
CONECT      C29    4 C28  O30 H291 H292
CONECT      O30    2 C29  H30
CONECT      O31    2 C28  P34
CONECT      C32    4 C28 H321 H322 H323
CONECT      O33    2 C27  H33
CONECT      P34    4 O31  O35  O36  O37
CONECT      O35    1 P34
CONECT      O36    2 P34  H36
CONECT      O37    2 P34  H37
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H2     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H3B    1 O3B
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 O30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H33    1 O33
xxCONECT      H36    1 O36
xxCONECT      H37    1 O37
END   
HET    SUD             63
HETNAM     SUD 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE
FORMUL      SUD    C14 H26 N3 O17 P3

RESIDUE   SUE    104
CONECT      C      3 O    CA   NBZ
CONECT      N      3 CA   CAB  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAR  CG1  CG2
CONECT      CAB    3 N    OBR  OBT
CONECT      NAC    2 CBE  CBG
CONECT      CAD    3 CAT  CAY  HAD
CONECT      CAE    3 CBG  CBJ  HAE
CONECT      CAF    4 CAG  CAH  HAF HAFA
CONECT      CAG    4 CAF  CAH  CAU  HAG
CONECT      CAH    4 CAF  CAG  OBT  HAH
CONECT      CAK    4 CAL  CBL  HAK HAKA
CONECT      CAL    4 CAK  CBL  HAL HALA
CONECT      OAM    1 SAN
CONECT      SAN    4 OAM  NAV  OBK  CBL
CONECT      CAO    4 CAW  CBN  CBO  NBP
CONECT      OAP    1 CAQ
CONECT      CAQ    3 OAP  NBP  CBY
CONECT      CAR    4 CB   HAR HARA HARB
CONECT      CAS    3 CAW  CBQ  HAS
CONECT      CAT    3 CAD  CBG  NBH
CONECT      CAU    4 CAG  CBC  HAU HAUA
CONECT      NAV    3 SAN  CBO HNAV
CONECT      CAW    4 CAO  CAS  CBN  HAW
CONECT      CAX    4 CBC  CBD  HAX HAXA
CONECT      CAY    3 CAD  CBJ  HAY
CONECT      OAZ    2 CBE  CCB
CONECT      CBA    4 OBB  HBA HBAA HBAB
CONECT      OBB    2 CBA  CBJ
CONECT      CBC    4 CAU  CAX  HBC HBCA
CONECT      CBD    4 CAX  CBI  HBD HBDA
CONECT      CBE    3 NAC  OAZ  CBF
CONECT      CBF    3 CBE  NBH  CBI
CONECT      CBG    3 NAC  CAE  CAT
CONECT      NBH    2 CAT  CBF
CONECT      CBI    4 CBD  CBF  HBI HBIA
CONECT      CBJ    3 CAE  CAY  OBB
CONECT      OBK    1 SAN
CONECT      CBL    4 CAK  CAL  SAN  HBL
CONECT      OBM    1 CBO
CONECT      CBN    4 CAO  CAW  HBN HBNA
CONECT      CBO    3 CAO  NAV  OBM
CONECT      NBP    3 CAO  CAQ HNBP
CONECT      CBQ    3 CAS  HBQ HBQA
CONECT      OBR    1 CAB
CONECT      OBT    2 CAB  CAH
CONECT      CBX    4 CBY  CCB  HBX HBXA
CONECT      CBY    4 CAQ  CBX  NBZ  HBY
CONECT      NBZ    3 C    CBY  CCA
CONECT      CCA    4 NBZ  CCB  HCA HCAA
CONECT      CCB    4 OAZ  CBX  CCA  HCB
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAS    1 CAS
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAV    1 NAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBL    1 CBL
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT     HNBP    1 NBP
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HCB    1 CCB
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    SUE            104
HETSYN     SUE MK-5172
HETNAM     SUE (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclop
HETNAM   2 SUE ropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-metho
HETNAM   3 SUE xy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetra
HETNAM   4 SUE decahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dio
HETNAM   5 SUE xadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamid
HETNAM   6 SUE e
FORMUL      SUE    C38 H50 N6 O9 S1

RESIDUE   SUF     28
CONECT      P1     4 O4   O5   C1   O6
CONECT      P2     4 O1   O3   C1   O7
CONECT      S      4 C2   C3   C4   HS
CONECT      O1     2 P2   HO1
CONECT      O2     2 C1   HO2
CONECT      O3     2 P2   HO3
CONECT      O4     2 P1   HO4
CONECT      O5     2 P1   HO5
CONECT      C1     4 P1   P2   O2   C2
CONECT      O6     1 P1
CONECT      C2     4 S    C1   H21  H22
CONECT      O7     1 P2
CONECT      C3     4 S    H31  H32  H33
CONECT      C4     4 S    H41  H42  H43
CONECT      HS     1 S
xxCONECT      HO1    1 O1
CONECT      HO2    1 O2
xxCONECT      HO3    1 O3
xxCONECT      HO4    1 O4
xxCONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    SUF             28
HETNAM     SUF [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DI
HETNAM   2 SUF YL]BIS(PHOSPHONIC ACID)
FORMUL      SUF    C4 H14 O7 P2 S1

RESIDUE   SUG     37
CONECT      O2     2 C    HO2
CONECT      N      3 CA   CV   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1 HD2A
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 O2   CA   O
CONECT      O      1 C
CONECT      CW     4 CX   CV   HW1  HW2
CONECT      CX     4 CW   CY   HX1  HX2
CONECT      CY     3 CX   OD1  OD2
CONECT      OD1    1 CY
CONECT      OD2    2 CY   HD2
CONECT      CV     3 N    CW   OXT
CONECT      OXT    1 CV
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT     HD2A    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HW1    1 CW
CONECT      HW2    1 CW
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HD2    1 OD2
END   
HET    SUG             37
HETSYN     SUG N~2~-SUCCINYLARGININE
HETNAM     SUG N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE
FORMUL      SUG    C10 H18 N4 O5

RESIDUE   SUI     20
CONECT      N      3 C1A  HN   H
CONECT      C1A    4 N    CB   C1   H1A
CONECT      CB     4 C1A  CG   HB1  HB2
CONECT      CG     3 CB   OD   N2
CONECT      OD     1 CG
CONECT      C1     3 C1A  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 CG   C1   C2A
CONECT      C2A    4 N2   C    H2A  H2B
CONECT      C      3 C2A  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H      1 N
CONECT      H1A    1 C1A
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H2A    1 C2A
CONECT      H2B    1 C2A
CONECT      HXT    1 OXT
END   
HET    SUI             20
HETNAM     SUI (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID
FORMUL      SUI    C6 H8 N2 O4

RESIDUE   SUJ     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N2
CONECT      O1     1 C1
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   OD   N2   H0
CONECT      OD     2 CD   HD
CONECT      N2     3 C1   CD   C2
CONECT      C2     4 N2   C3   C    H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      O3     2 C3   HB
CONECT      C      3 C2   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT      H0     1 CD
CONECT      HD     1 OD
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      HB     1 O3
CONECT      HXT    1 OXT
END   
HET    SUJ             32
HETNAM     SUJ (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-
HETNAM   2 SUJ 3-HYDROXYBUTANOIC ACID
FORMUL      SUJ    C9 H16 N2 O5

RESIDUE   SUL      5
CONECT      S      4 O1   O2   O3   O4
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      O4     1 S
END   
HET    SUL              5
HETNAM     SUL SULFATE ANION
FORMUL      SUL    O4 S1 2-

RESIDUE   SUM     69
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C12
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C11    4 C12  O11 H111 H112
CONECT      C12    4 O1   C11  C13  O15
CONECT      C13    4 C12  C14  O13  H13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  O15  CM   H15
CONECT      O11    2 C11 HO11
CONECT      O13    2 C13 HO13
CONECT      O14    2 C14 HO14
CONECT      O15    2 C12  C15
CONECT      C21    4 C22  O21  CM   H21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      O21    2 C21 HO21
CONECT      CM     4 C15  C21 HCM1 HCM2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HO11    1 O11
CONECT     HO13    1 O13
CONECT     HO14    1 O14
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HO21    1 O21
CONECT     HCM1    1 CM
CONECT     HCM2    1 CM
END   
HET    SUM             69
HETNAM     SUM 2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TE
HETNAM   2 SUM TRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYR
HETNAM   3 SUM AN-3,4,5-TRIOL
FORMUL      SUM    C20 H38 O11

RESIDUE   SUN     32
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   N1   O2
CONECT      N1     3 P1   C2   C1
CONECT      C2     4 N1  H2C1 H2C2 H2C3
CONECT      C1     4 N1  H1C1 H1C2 H1C3
CONECT      O2     2 P1   C3
CONECT      C3     4 O2   C4  H3C1 H3C2
CONECT      C4     4 C3  H4C1 H4C2 H4C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
END   
HET    SUN             32
HETSYN     SUN TABUN CONJUGATED SERINE
HETNAM     SUN O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SUN    C7 H17 N2 O5 P1

RESIDUE   SUO     32
CONECT      N      3 CA   CV   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE  HD1A  HD2
CONECT      NE     3 CD  HNE1 HNE2
CONECT      C      3 CA   O    O2
CONECT      O      2 C    HO
CONECT      OXT    1 CV
CONECT      O2     1 C
CONECT      CW     4 CX   CV   HW1  HW2
CONECT      CX     4 CW   CY   HX1  HX2
CONECT      CY     3 CX   OD1  OD2
CONECT      OD1    2 CY   HD1
CONECT      OD2    1 CY
CONECT      CV     3 N    OXT  CW
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HD1A    1 CD
CONECT      HD2    1 CD
CONECT     HNE1    1 NE
CONECT     HNE2    1 NE
CONECT      HO     1 O
CONECT      HW1    1 CW
CONECT      HW2    1 CW
CONECT      HX1    1 CX
CONECT      HX2    1 CX
CONECT      HD1    1 OD1
END   
HET    SUO             32
HETSYN     SUO N~2~-SUCCINYLORNITHINE
HETNAM     SUO N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE
FORMUL      SUO    C9 H16 N2 O5

RESIDUE   SUP     50
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H4
CONECT      C3     4 C2   C4   O3   H6
CONECT      C4     4 C3   C5   O4   H7
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   C2'
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1' H1'1 H1'2
CONECT      C2'    4 O1   C1'  C3'  O2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O2'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  H1'
CONECT      O2'    2 C2'  C5'
CONECT      O3'    2 C3'  H3
CONECT      O4'    2 C4'  H2
CONECT      O6'    2 C6'  P
CONECT      P      4 O6'  O10  O11  O12
CONECT      O10    1 P
CONECT      O11    2 P    H11
CONECT      O12    2 P    H12
CONECT      H1     1 C1
CONECT      H4     1 C2
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H1'    1 O1'
CONECT      H3     1 O3'
CONECT      H2     1 O4'
xxCONECT      H11    1 O11
xxCONECT      H12    1 O12
END   
HET    SUP             50
HETNAM     SUP SUCROSE-6-PHOSHPATE
FORMUL      SUP    C12 H23 O14 P1

RESIDUE   SUR     34
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   S2   N3
CONECT      C5     3 C6   C4   HC5
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      O2'    2 C2'  HO2
CONECT      O3'    2 C3'  HO3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HN3    1 N3
CONECT      HO2    1 O2'
CONECT      HO3    1 O3'
END   
HET    SUR             34
HETNAM     SUR 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
FORMUL      SUR    C9 H13 N2 O8 P1 S1

RESIDUE   SUS     37
CONECT      N      3 S1   C2   HN
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      S1     4 N    O1S  O2S  O3S
CONECT      C2     4 N    C1   C3   H2
CONECT      S2     4 O6   O4S  O5S  O6S
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   S3
CONECT      S3     4 O3   O7S  O8S  O9S
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 S2   C6
CONECT      O1S    1 S1
CONECT      O2S    2 S1  HO2S
CONECT      O3S    1 S1
CONECT      O4S    1 S2
CONECT      O5S    1 S2
CONECT      O6S    2 S2  HO6S
CONECT      O7S    1 S3
CONECT      O8S    1 S3
CONECT      O9S    2 S3  HO9S
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HO2S    1 O2S
CONECT     HO6S    1 O6S
CONECT     HO9S    1 O9S
END   
HET    SUS             37
HETNAM     SUS 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyra
HETNAM   2 SUS nose
FORMUL      SUS    C6 H13 N1 O14 S3

RESIDUE   SUW     62
CONECT      CX1    3 O1A  O1B  CX2
CONECT      O1A    1 CX1
CONECT      O1B    2 CX1  H1B
CONECT      CX2    4 CX1  OX2  CX3  OX6
CONECT      OX2    2 CX2  CO2
CONECT      CO2    4 OX2 HO21 HO22 HO23
CONECT      CX3    4 CX2  CX4 HX31 HX32
CONECT      CX4    4 CX3  OX4  CX5  HX4
CONECT      OX4    2 CX4  HA
CONECT      CX5    4 CX4  NX5  CX6  HX5
CONECT      NX5    3 CX5  C10  HB
CONECT      C10    3 NX5  O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      CX6    4 CX5  OX6  CX7  HX6
CONECT      OX6    2 CX2  CX6
CONECT      CX7    4 CX6  OX7  CX8  HX7
CONECT      OX7    2 CX7  HC
CONECT      CX8    4 CX7  OX8  CX9  HX8
CONECT      OX8    2 CX8  HD
CONECT      CX9    4 CX8  NX6 HX91 HX92
CONECT      NX6    3 CX9  C12  HE
CONECT      C12    3 NX6  O12  C26
CONECT      O12    1 C12
CONECT      C25    3 C26  C2A  H25
CONECT      C26    3 C12  C25  C27
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C2B  H28
CONECT      C2B    3 C28  C21  C2A
CONECT      C21    3 C2B  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C2A  H24
CONECT      C2A    3 C25  C2B  C24
CONECT      H1B    1 O1B
CONECT     HO21    1 CO2
CONECT     HO22    1 CO2
CONECT     HO23    1 CO2
CONECT     HX31    1 CX3
CONECT     HX32    1 CX3
CONECT      HX4    1 CX4
CONECT      HA     1 OX4
CONECT      HX5    1 CX5
CONECT      HB     1 NX5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HX6    1 CX6
CONECT      HX7    1 CX7
CONECT      HC     1 OX7
CONECT      HX8    1 CX8
CONECT      HD     1 OX8
CONECT     HX91    1 CX9
CONECT     HX92    1 CX9
CONECT      HE     1 NX6
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    SUW             62
HETNAM     SUW ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
FORMUL      SUW    C23 H28 N2 O9

RESIDUE   SUY     44
CONECT      CL1    1 C9
CONECT      C9     3 CL1  C8   C5
CONECT      C8     3 C9   C10  N7
CONECT      C10    4 C8   C11  H1   H2
CONECT      C11    4 C10  H3   H4   H5
CONECT      N7     3 C8   C6   H6
CONECT      C6     3 N7   N1   C5
CONECT      N1     2 C6   C2
CONECT      C5     3 C9   C6   C4
CONECT      C4     3 C5   N13  N3
CONECT      N13    3 C4   C17  C14
CONECT      C17    4 N13  C16  H7   H8
CONECT      C16    4 C17  C18  C15  H9
CONECT      C18    4 C16  N19  C15  H10
CONECT      N19    3 C18  H11  H12
CONECT      C15    4 C16  C18  C14  H14
CONECT      C14    4 N13  C15  H15  H16
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   S20
CONECT      S20    2 C2   C21
CONECT      C21    3 S20  C26  C22
CONECT      C26    3 C21  N25  H17
CONECT      N25    2 C26  C24
CONECT      C24    3 N25  N23  H18
CONECT      N23    2 C24  C22
CONECT      C22    3 C21  N23  H19
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C11
CONECT      H4     1 C11
CONECT      H5     1 C11
CONECT      H6     1 N7
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C16
CONECT      H10    1 C18
CONECT      H11    1 N19
CONECT      H12    1 N19
CONECT      H14    1 C15
CONECT      H15    1 C14
CONECT      H16    1 C14
CONECT      H17    1 C26
CONECT      H18    1 C24
CONECT      H19    1 C22
END   
HET    SUY             44
HETNAM     SUY (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfany
HETNAM   2 SUY l)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]
HETNAM   3 SUY hexan-6-amine
FORMUL      SUY    C17 H18 Cl1 N7 S1

RESIDUE   SUZ     42
CONECT      C20    3 C19  C2   H20
CONECT      C19    3 C20  C5   H19
CONECT      C5     3 C19  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C18  C8
CONECT      C18    3 C7   C17  C13
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  F    C14
CONECT      F      1 C15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C10
CONECT      C10    3 C13  C11  C8
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  O3   O2
CONECT      O3     1 C12
CONECT      O2     2 C12  HO2
CONECT      C8     3 C7   C10  C9
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C20  C3   S
CONECT      S      3 C2   O1   C1
CONECT      O1     1 S
CONECT      C1     4 S    H1   H1A  H1B
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H6     1 C6
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO2    1 O2
END   
HET    SUZ             42
HETSYN     SUZ SULINDAC
HETNAM     SUZ [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzyliden
HETNAM   2 SUZ e}-1H-inden-3-yl]acetic acid
FORMUL      SUZ    C20 H17 F1 O3 S1

RESIDUE   SV1     38
CONECT      O1     1 C8
CONECT      C8     3 O1   C7   O2
CONECT      C7     4 C8   C6   H72  H71
CONECT      C6     3 C7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N    C2
CONECT      N      3 C3   HN1  HN2
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   C
CONECT      C      3 C1   O    H
CONECT      O      1 C
CONECT      O2     2 C8   C9
CONECT      C9     4 O2   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      H      1 C
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    SV1             38
HETNAM     SV1 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
FORMUL      SV1    C17 H17 N1 O3

RESIDUE   SV2     46
CONECT      OAE    2 PAZ  H1
CONECT      PAZ    4 OAE  OAF  OAC  CAL
CONECT      OAF    2 PAZ  H2
CONECT      OAC    1 PAZ
CONECT      CAL    4 PAZ  OAR  H3   H4
CONECT      OAR    2 CAL  CAJ
CONECT      CAJ    4 OAR  CAX  H5   H6
CONECT      CAX    4 CAJ  CAK  CAN  H7
CONECT      CAK    4 CAX  OAS  H8   H9
CONECT      OAS    2 CAK  CAM
CONECT      CAM    4 OAS  PBA  H10  H11
CONECT      PBA    4 CAM  OAG  OAH  OAD
CONECT      OAG    2 PBA  H12
CONECT      OAH    2 PBA  H13
CONECT      OAD    1 PBA
CONECT      CAN    4 CAX  N9   H14  H15
CONECT      N9     3 CAN  C8   C4
CONECT      C8     3 N9   N7   H16
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     3 C4   C2   H17
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H18  H19
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      H1     1 OAE
CONECT      H2     1 OAF
CONECT      H3     1 CAL
CONECT      H4     1 CAL
CONECT      H5     1 CAJ
CONECT      H6     1 CAJ
CONECT      H7     1 CAX
CONECT      H8     1 CAK
CONECT      H9     1 CAK
CONECT      H10    1 CAM
CONECT      H11    1 CAM
xxCONECT      H12    1 OAG
xxCONECT      H13    1 OAH
CONECT      H14    1 CAN
CONECT      H15    1 CAN
CONECT      H16    1 C8
CONECT      H17    1 N3
CONECT      H18    1 N2
CONECT      H19    1 N2
END   
HET    SV2             46
HETNAM     SV2 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethy
HETNAM   2 SV2 lene)]bis(phosphonic acid) 
FORMUL      SV2    C11 H19 N5 O9 P2

RESIDUE   SV6    104
CONECT      CBN    3 CBB  CBQ  NAF
CONECT      CBO    3 CBP  NAF  HBO
CONECT      CBP    3 CBO  NAG  HBP
CONECT      CBB    3 CBN  OBW  NAD
CONECT      CBQ    3 CBN  NAG  HBQ
CONECT      OBW    1 CBB
CONECT      NAF    2 CBN  CBO
CONECT      NAG    2 CBP  CBQ
CONECT      NAD    3 CBB  CAY HNAD
CONECT      CAY    4 NAD  CAX  CBH  HAY
CONECT      CAX    3 CAY  OBU  NAC
CONECT      OBU    1 CAX
CONECT      CBH    4 CAY  CBI  CBM  HBH
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CBH  CBL  HBM HBMA
CONECT      NAC    3 CAX  CAW HNAC
CONECT      CAW    4 NAC  CAZ  CAV  HAW
CONECT      CAZ    4 CAW  CBC  CBD  CBA
CONECT      CBC    4 CAZ  HBC HBCA HBCB
CONECT      CBD    4 CAZ  HBD HBDA HBDB
CONECT      CBA    4 CAZ  HBA HBAA HBAB
CONECT      CAV    3 CAW  OBT  N
CONECT      OBT    1 CAV
CONECT      C      3 O    CA   NAE
CONECT      N      3 CAV  CA   CD1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   CBE  HB
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CBE    4 CB   CBF  HBE HBEA
CONECT      CBF    4 CBE  CD2  HBF HBFA
CONECT      CD1    4 N    CG   HD1 HD1A
CONECT      CD2    4 CG   CBF  HD2 HD2A
CONECT      NAA    3 CAM  CAN HNAA
CONECT      NAE    3 C    CAH HNAE
CONECT      CAH    4 NAE  CAI  CAJ  HAH
CONECT      CAI    4 CAH  CAM  OBR  HAI
CONECT      CAJ    4 CAH  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  HAL HALA HALB
CONECT      CAM    3 NAA  CAI  OBS
CONECT      CAN    4 NAA  CAO  CAP  HAN
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAN  CAO  HAP HAPA
CONECT      OBR    2 CAI HOBR
CONECT      OBS    1 CAM
CONECT      HBQ    1 CBQ
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HNAD    1 NAD
CONECT      HAY    1 CAY
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT     HNAC    1 NAC
CONECT      HAW    1 CAW
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HBCB    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HBDB    1 CBD
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HNAA    1 NAA
CONECT     HNAE    1 NAE
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HOBR    1 OBR
END   
HET    SV6            104
HETSYN     SV6 TELAPREVIR, bound form
HETNAM     SV6 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-
HETNAM   2 SV6 2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-
HETNAM   3 SV6 N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-
HETNAM   4 SV6 yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
FORMUL      SV6    C36 H55 N7 O6

RESIDUE   SVA     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB2  HB3
CONECT      OG     2 CB   V
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
CONECT      O4     2 V    HO4
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HO4    1 O4
CONECT      HXT    1 OXT
END   
HET    SVA             19
HETNAM     SVA SERINE VANADATE
FORMUL      SVA    C3 H7 N1 O7 V1 3-

RESIDUE   SVE     88
CONECT      C1     4 C2   C3   H10  H11
CONECT      C2     4 C1   C13  H20  H21
CONECT      C3     3 C1   C4   C7
CONECT      C4     3 C3   N5   C12
CONECT      N5     3 C4   N6   C11
CONECT      N6     2 N5   C7
CONECT      C7     3 C3   N6   C8
CONECT      C8     3 C7   N9   O10
CONECT      N9     3 C8   C40  H9
CONECT      O10    1 C8
CONECT      C11    4 N5  H111 H112 H113
CONECT      C12    3 C4   C13  N17
CONECT      C13    3 C2   C12  C14
CONECT      C14    3 C13  N15  H14
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C12  C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    3 N18  C20  C24
CONECT      C20    3 C19  C21  O25
CONECT      C21    3 C20  C22  H22
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O25    2 C20  C36
CONECT      C26    3 C22  N27  O28
CONECT      N27    3 C26  C29  H27
CONECT      O28    1 C26
CONECT      C29    4 N27  C30  C34  H29
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  N32 H311 H312
CONECT      N32    3 C31  C33  C35
CONECT      C33    4 N32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C35    4 N32 H351 H352 H353
CONECT      C36    4 O25  F37  F38  F39
CONECT      F37    1 C36
CONECT      F38    1 C36
CONECT      F39    1 C36
CONECT      C40    3 N9   C41  C45
CONECT      C41    3 C40  C42  C48
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C40  C44  C46
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C46 H471 H472 H473
CONECT      C48    4 C41  C49 H481 H482
CONECT      C49    4 C48 H491 H492 H493
CONECT      H10    1 C1
CONECT      H11    1 C1
CONECT      H20    1 C2
CONECT      H21    1 C2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H9     1 N9
CONECT      H14    1 C14
CONECT      H18    1 N18
CONECT      H24    1 C24
CONECT      H22    1 C21
CONECT      H23    1 C23
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H42    1 C42
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H493    1 C49
END   
HET    SVE             88
HETNAM     SVE N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDI
HETNAM   2 SVE N-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5
HETNAM   3 SVE -DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
FORMUL      SVE    C35 H39 F3 N8 O3

RESIDUE   SVR    126
CONECT      O35    1 S31
CONECT      S31    4 O35  O36  O34  C22
CONECT      O36    1 S31
CONECT      O34    2 S31  H34
CONECT      C22    3 S31  C18  C16
CONECT      C18    3 C22  C11  H18
CONECT      C11    3 C18  S17  C6
CONECT      S17    4 C11  O23  O24  O25
CONECT      O23    1 S17
CONECT      O24    1 S17
CONECT      O25    2 S17  H25
CONECT      C16    3 C22  C10  H16
CONECT      C10    3 C16  C15  C6
CONECT      C15    3 C10  S21  C12
CONECT      S21    4 C15  O28  O29  O30
CONECT      O28    1 S21
CONECT      O29    1 S21
CONECT      O30    2 S21  H30
CONECT      C12    3 C15  C7   H12
CONECT      C7     3 C12  C3   H7
CONECT      C6     3 C11  C10  C3
CONECT      C3     3 C7   C6   N1
CONECT      N1     3 C3   C2   HN1
CONECT      C2     3 N1   O4   C5
CONECT      O4     1 C2
CONECT      C5     3 C2   C8   C9
CONECT      C8     3 C5   C13  H8
CONECT      C9     3 C5   C14  H9
CONECT      C14    3 C9   C20  H14
CONECT      C20    3 C14  C27  C13
CONECT      C27    4 C20 H271 H272 H273
CONECT      C13    3 C8   C20  N19
CONECT      N19    3 C13  C26  H19
CONECT      C26    3 N19  O32  C33
CONECT      O32    1 C26
CONECT      C33    3 C26  C37  C38
CONECT      C37    3 C33  C39  H37
CONECT      C38    3 C33  C40  H38
CONECT      C40    3 C38  C42  H40
CONECT      C42    3 C40  C39  H42
CONECT      C39    3 C37  C42  N41
CONECT      N41    3 C39  C43  H41
CONECT      C43    3 N41  O45  N44
CONECT      O45    1 C43
CONECT      N44    3 C43  C46  H44
CONECT      C46    3 N44  C47  C48
CONECT      C47    3 C46  C49  H47
CONECT      C48    3 C46  C50  H48
CONECT      C50    3 C48  C52  H50
CONECT      C52    3 C50  C49  H52
CONECT      C49    3 C47  C52  C51
CONECT      C51    3 C49  O54  N53
CONECT      O54    1 C51
CONECT      N53    3 C51  C55  H53
CONECT      C55    3 N53  C56  C57
CONECT      C56    3 C55  C58  H56
CONECT      C57    3 C55  C59  C60
CONECT      C59    4 C57 H591 H592 H593
CONECT      C60    3 C57  C62  H60
CONECT      C62    3 C60  C58  H62
CONECT      C58    3 C56  C62  C61
CONECT      C61    3 C58  O64  N63
CONECT      O64    1 C61
CONECT      N63    3 C61  C65  H63
CONECT      C65    3 N63  C67  C66
CONECT      C67    3 C65  C70  H67
CONECT      C70    3 C67  C71  H70
CONECT      C71    3 C70  S75  C68
CONECT      S75    4 C71  O80  O81  O82
CONECT      O80    1 S75
CONECT      O81    1 S75
CONECT      O82    2 S75  H82
CONECT      C66    3 C65  C68  C69
CONECT      C68    3 C71  C66  C72
CONECT      C72    3 C68  C76  H72
CONECT      C69    3 C66  S73  C74
CONECT      S73    4 C69  O77  O78  O79
CONECT      O77    1 S73
CONECT      O78    1 S73
CONECT      O79    2 S73  H79
CONECT      C74    3 C69  C76  H74
CONECT      C76    3 C72  C74  S83
CONECT      S83    4 C76  O85  O86  O84
CONECT      O85    2 S83  H85
CONECT      O86    1 S83
CONECT      O84    1 S83
CONECT      H34    1 O34
CONECT      H18    1 C18
CONECT      H25    1 O25
CONECT      H16    1 C16
CONECT      H30    1 O30
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H19    1 N19
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H41    1 N41
CONECT      H44    1 N44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H50    1 C50
CONECT      H52    1 C52
CONECT      H53    1 N53
CONECT      H56    1 C56
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
CONECT      H60    1 C60
CONECT      H62    1 C62
CONECT      H63    1 N63
CONECT      H67    1 C67
CONECT      H70    1 C70
CONECT      H82    1 O82
CONECT      H72    1 C72
CONECT      H79    1 O79
CONECT      H74    1 C74
CONECT      H85    1 O85
END   
HET    SVR            126
HETSYN     SVR SURAMIN
HETNAM     SVR 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-ME
HETNAM   2 SVR THYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENE
HETNAM   3 SVR TRISULFONIC ACID
FORMUL      SVR    C51 H40 N6 O23 S6

RESIDUE   SVS     53
CONECT      S      4 O1P  C22  O2P  N5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C14    3 O14  C15  C19
CONECT      O14    2 C14 HO14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  C21
CONECT      O1P    1 S
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C21    4 C19  C22  H21 H211
CONECT      C22    4 S    C21  H22 H221
CONECT      O2P    1 S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 S    C5' HN5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HO14    1 O14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
CONECT     H211    1 C21
CONECT     H221    1 C22
END   
HET    SVS             53
HETNAM     SVS 5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)
HETNAM   2 SVS adenosine
FORMUL      SVS    C18 H22 N6 O6 S1

RESIDUE   SVV     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HC
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1  HA2
CONECT      OG     2 CB   P1
CONECT      O3     2 P1   H3
CONECT      P1     4 OG   O3   O2   N4
CONECT      O2     1 P1
CONECT      N4     3 P1  H4N1 H4N2
CONECT      OXT    2 C    HA
CONECT     HBC1    1 CB
CONECT      HA2    1 CB
CONECT      H3     1 O3
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      HA     1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC     1 CA
END   
HET    SVV             20
HETNAM     SVV O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVV    C3 H9 N2 O5 P1

RESIDUE   SVW     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HC
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O3     1 P1
CONECT      P1     4 OG   O3   O4   N2
CONECT      O4     2 P1   H4
CONECT      N2     3 P1  H2N1 H2N2
CONECT      OXT    2 C    HXT
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H4     1 O4
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      HXT    1 OXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HC     1 CA
END   
HET    SVW             20
HETNAM     SVW O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
FORMUL      SVW    C3 H9 N2 O5 P1

RESIDUE   SVX     27
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      O      1 C
CONECT      OG     2 CB   P1
CONECT      P1     4 OG   C4   O6   O5
CONECT      C4     4 P1  H4C1 H4C2 H4C3
CONECT      OXT    2 C    HOT
CONECT      C2     4 O5   C1  H2C1 H2C2
CONECT      O6     1 P1
CONECT      O5     2 P1   C2
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
END   
HET    SVX             27
HETNAM     SVX O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-SERINE
FORMUL      SVX    C6 H14 N1 O5 P1

RESIDUE   SVY     37
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P
CONECT      C1     4 C2   C3   O1P  H1
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT      C1'    4 C2'  C3'  O2P  H1'
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      C3'    4 C1' H3'1 H3'2 H3'3
CONECT      P      4 OG   O1P  O2P  O3P
CONECT      O1P    2 C1   P
CONECT      O2P    2 C1'  P
CONECT      O3P    1 P
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H3'3    1 C3'
END   
HET    SVY             37
HETNAM     SVY O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
FORMUL      SVY    C9 H20 N1 O6 P1

RESIDUE   SVZ     29
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O4     1 P1
CONECT      P1     4 OG   O4   O2   N3
CONECT      O2     2 P1   H2
CONECT      N3     3 P1   C5   H3
CONECT      C5     4 N3   C7   C6   H5
CONECT      C7     4 C5  H7C1 H7C2 H7C3
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H2     1 O2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
END   
HET    SVZ             29
HETNAM     SVZ O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-D-SERINE
FORMUL      SVZ    C6 H15 N2 O5 P1

RESIDUE   SW1     20
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      S1     2 C3   C4
CONECT      C2     3 C1   N2   C3
CONECT      N2     2 C2   C4
CONECT      S2     2 C5   C8
CONECT      C3     3 S1   C2   H3
CONECT      C4     3 S1   N2   C5
CONECT      C5     3 S2   C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S2   C7   H8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    SW1             20
HETNAM     SW1 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine
FORMUL      SW1    C8 H8 N2 S2

RESIDUE   SW2     25
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     3 C1   C3   C11
CONECT      N2     3 C6   C7   C10
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N2   C5   C11
CONECT      C7     3 N2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   H10
CONECT      C11    3 C2   C6   H11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
END   
HET    SW2             25
HETNAM     SW2 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine
FORMUL      SW2    C11 H12 N2

RESIDUE   SW3     20
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C5   HN1 HN1A
CONECT      C2     3 C1   C3   N3
CONECT      N2     2 N3   C4
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C2   N2   C6
CONECT      C4     3 N2   C3   C5
CONECT      C5     4 N1   C4   H5   H5A
CONECT      C6     4 N3   H6   H6A  H6B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
END   
HET    SW3             20
HETNAM     SW3 1-(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
FORMUL      SW3    C6 H11 N3

RESIDUE   SW4     38
CONECT      O01    2 C02  H01
CONECT      C02    4 O01  C03 H021 H022
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05  C06  H04
CONECT      C05    4 C04  C06 H051 H052
CONECT      C06    4 C04  C05  C07  H06
CONECT      C07    3 C06  C08  C18
CONECT      C08    3 C07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  H10
CONECT      C11    3 C10  O12  C18
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14 H131 H132
CONECT      C14    4 C13  C15  N17  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C14  C16  H17
CONECT      C18    3 C07  C11  H18
CONECT      H01    1 O01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H04    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT      H18    1 C18
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 N17
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    SW4             38
HETNAM     SW4 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-
HETNAM   2 SW4 yl]cyclopropyl]ethanol
FORMUL      SW4    C14 H20 N2 O2

RESIDUE   SWA     27
CONECT      C1     4 O1   C3   C2   HC1
CONECT      O1     2 C1   HO1
CONECT      C3     4 C1   N4   C7   HC3
CONECT      N4     3 C3   C5   C9
CONECT      C5     4 N4   C6  HC51 HC52
CONECT      C6     4 C5   C2  HC61 HC62
CONECT      C2     4 C1   C6  HC21 HC22
CONECT      C9     4 N4   C8  HC91 HC92
CONECT      C8     4 C9   O13  C7   HC8
CONECT      O13    2 C8  H13O
CONECT      C7     4 C3   C8   O11  HC7
CONECT      O11    2 C7  H11O
CONECT      HC1    1 C1
CONECT      HO1    1 O1
CONECT      HC3    1 C3
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC8    1 C8
CONECT     H13O    1 O13
CONECT      HC7    1 C7
CONECT     H11O    1 O11
END   
HET    SWA             27
HETSYN     SWA SWAINSONINE
HETNAM     SWA 1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
FORMUL      SWA    C8 H15 N1 O3

RESIDUE   SWE     45
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C2'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 O1'  C2'  H1' H1'A
CONECT      O1'    2 C1' HO1'
CONECT      C2'    4 O1   C1'  O2'  C3'
CONECT      O2'    2 C2'  C5'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 O2'  C4'  C6'  H5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT     HO1'    1 O1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    SWE             45
HETNAM     SWE alpha-D-fructofuranosyl alpha-D-glucopyranoside
FORMUL      SWE    C12 H22 O11

RESIDUE   SWF     39
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     3 C1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C12  H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C5   C13  C22
CONECT      C13    3 C12  O14  C15
CONECT      O14    2 C13  H14
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  O21
CONECT      O21    2 C20  C22
CONECT      C22    3 C12  O21  O23
CONECT      O23    1 C22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H14    1 O14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    SWF             39
HETNAM     SWF S-WARFARIN
FORMUL      SWF    C19 H16 O4

RESIDUE   SWG     40
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB2
CONECT      CB2    3 CG   CA2  HB2
CONECT      CA2    3 CB2  N2   C2
CONECT      N2     2 CA2  C1
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  C1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      C1     3 N2   N3   CA1
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 H11N H12N
CONECT      CB1    4 CA1  OG1 HB11 HB12
CONECT      OG1    2 CB1  HG1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
CONECT      HA1    1 CA1
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 OG1
END   
HET    SWG             40
HETNAM     SWG 2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-
HETNAM   2 SWG ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
FORMUL      SWG    C16 H16 N4 O4

RESIDUE   SWH     54
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   S14
CONECT      N3     3 C2   C4   C12
CONECT      C4     4 N3   C5  H41C H42C
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   F9   C10
CONECT      F9     1 C8
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      C12    3 N3   O13  C15
CONECT      O13    1 C12
CONECT      S14    2 C2   C15
CONECT      C15    3 C12  S14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C33
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  O21  C32
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    3 C22  C24  C31
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  B27  C30
CONECT      B27    4 C26  O28  O29  OX0
CONECT      O28    2 B27  H28
CONECT      O29    2 B27  H29
CONECT      C30    3 C26  C31  H30
CONECT      C31    3 C23  C30  H31
CONECT      C32    3 C20  C33  H32
CONECT      C33    3 C17  C32  H33
CONECT      OX0    2 B27  HX0
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H33    1 C33
CONECT      H19    1 C19
CONECT      H32    1 C32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT      H28    1 O28
CONECT      H29    1 O29
CONECT      HX0    1 OX0
END   
HET    SWH             54
HETSYN     SWH HA155 INHIBITOR
HETNAM     SWH {4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLID
HETNAM   2 SWH IN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)B
HETNAM   3 SWH ORATE(1-)
FORMUL      SWH    C24 H20 B1 F1 N1 O6 S1 1-

RESIDUE   SWI    230
CONECT      O11    1 C40
CONECT      C40    3 O11  O7   C41
CONECT      O7     2 C40  C21
CONECT      C21    4 O7   C22  C20  H21
CONECT      C22    4 C21  C23  C36  H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  C37  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  O9   C28  H27
CONECT      O9     2 C27  C31
CONECT      C31    4 O9   C32  C30  H31
CONECT      C32    4 C31 H321 H322 H323
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  O10  C28  H29
CONECT      O10    2 C29  C39
CONECT      C39    4 O10 H391 H392 H393
CONECT      C28    4 C27  C29 H281 H282
CONECT      C37    4 C24 H371 H372 H373
CONECT      O8     2 C23  HO8
CONECT      C36    4 C22 H361 H362 H363
CONECT      C20    4 C21  C35  C19  H20
CONECT      C35    4 C20 H351 H352 H353
CONECT      C19    4 C20  O6   C18  H19
CONECT      O6     2 C19  HO6
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  O5   C16  H17
CONECT      O5     2 C17  HO5
CONECT      C16    4 C17  C34  C15  H16
CONECT      C34    4 C16 H341 H342 H343
CONECT      C15    4 C16  O4   C14  H15
CONECT      O4     2 C15  C38
CONECT      C38    4 O4  H381 H382 H383
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12  O3   H13
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      O3     2 C13  C9
CONECT      C9     4 C10  O3   C8   H9
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   O2   C6   H7
CONECT      O2     2 C7   HO2
CONECT      C6     4 C7   C5  H61A H62A
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C33  C3
CONECT      C33    4 C4  H331 H332 H333
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   O1   O17
CONECT      O1     1 C1
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C72  C44
CONECT      C72    4 C43 H721 H722 H723
CONECT      C44    3 C43  C45  H44
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  O12  C47  H46
CONECT      O12    2 C46 HO12
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    4 C47  O13  C49  H48
CONECT      O13    2 C48  C52
CONECT      C52    4 O13  C51  C53  H52
CONECT      C51    4 C52  C50 H511 H512
CONECT      C50    3 C51  C49  H50
CONECT      C49    3 C48  C50  H49
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  O14  C55  H54
CONECT      O14    2 C54  C77
CONECT      C77    4 O14 H771 H772 H773
CONECT      C55    4 C54  C73  C56  H55
CONECT      C73    4 C55 H731 H732 H733
CONECT      C56    4 C55  O15  C57  H56
CONECT      O15    2 C56 HO15
CONECT      C57    4 C56  C58 H571 H572
CONECT      C58    4 C57  O16  C59  H58
CONECT      O16    2 C58 HO16
CONECT      C59    4 C58  C74  C60  H59
CONECT      C74    4 C59 H741 H742 H743
CONECT      C60    4 C59  O17  C61  H60
CONECT      O17    2 C1   C60
CONECT      C61    4 C60  C75  C62  H61
CONECT      C75    4 C61 H751 H752 H753
CONECT      C62    4 C61  O18  C63  H62
CONECT      O18    2 C62 HO18
CONECT      C63    4 C62  C76  C64  H63
CONECT      C76    4 C63 H761 H762 H763
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C64  C66 H651 H652
CONECT      C66    4 C65  O19  C67  H66
CONECT      O19    2 C66  C70
CONECT      C70    4 O19  C71  C69  H70
CONECT      C71    4 C70 H711 H712 H713
CONECT      C69    4 C70  C68 H691 H692
CONECT      C68    4 C69  C67  O20  H68
CONECT      C67    4 C66  C68 H671 H672
CONECT      O20    2 C68  C78
CONECT      C78    4 O20 H781 H782 H783
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H29    1 C29
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      HO8    1 O8
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H20    1 C20
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H19    1 C19
CONECT      HO6    1 O6
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H17    1 C17
CONECT      HO5    1 O5
CONECT      H16    1 C16
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H15    1 C15
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      HO2    1 O2
CONECT     H61A    1 C6
CONECT     H62A    1 C6
CONECT      H5     1 C5
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT      H44    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H46    1 C46
CONECT     HO12    1 O12
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT      H52    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H50    1 C50
CONECT      H49    1 C49
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H54    1 C54
CONECT     H771    1 C77
CONECT     H772    1 C77
CONECT     H773    1 C77
CONECT      H55    1 C55
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H733    1 C73
CONECT      H56    1 C56
CONECT     HO15    1 O15
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT      H58    1 C58
CONECT     HO16    1 O16
CONECT      H59    1 C59
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H743    1 C74
CONECT      H60    1 C60
CONECT      H61    1 C61
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT      H62    1 C62
CONECT     HO18    1 O18
CONECT      H63    1 C63
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT      H66    1 C66
CONECT      H70    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT      H68    1 C68
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H781    1 C78
CONECT     H782    1 C78
CONECT     H783    1 C78
END   
HET    SWI            230
HETNAM     SWI SWINHOLIDE A
FORMUL      SWI    C78 H132 O20

RESIDUE   SWY     61
CONECT      OAQ    1 CAP
CONECT      CAP    3 OAQ  CAR  NAO
CONECT      CAR    3 CAP  CBC  CAS
CONECT      CBC    3 CAR  CAV  CAZ
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CBC  CAU  CAW
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CBC  CAY  CBA
CONECT      CBA    3 CAZ  OBB  NAO
CONECT      OBB    1 CBA
CONECT      NAO    3 CAP  CBA  CAN
CONECT      CAN    4 NAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  CAL HAM1 HAM2
CONECT      CAL    4 CAM  SAK HAL1 HAL2
CONECT      SAK    2 CAL  CAJ
CONECT      CAJ    3 SAK  NBD  NAI
CONECT      NBD    2 CAJ  NBE
CONECT      NBE    2 NBD  CBF
CONECT      CBF    3 NBE  CBG  NAI
CONECT      CBG    3 CBF  CBH  CBL
CONECT      CBH    3 CBG  CBI  HBH
CONECT      CBI    3 CBH  NBJ  HBI
CONECT      NBJ    2 CBI  CBK
CONECT      CBK    3 NBJ  CBL  HBK
CONECT      CBL    3 CBG  CBK  HBL
CONECT      NAI    3 CAJ  CBF  CAF
CONECT      CAF    3 NAI  CAE  CAG
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  OAB  CAH
CONECT      OAB    2 CAC  CAA
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      CAH    3 CAC  CAG  HAH
CONECT      CAG    3 CAF  CAH  HAG
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HBH    1 CBH
CONECT      HBL    1 CBL
CONECT      HBI    1 CBI
CONECT      HBK    1 CBK
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    SWY             61
HETSYN     SWY WIKI4
HETNAM     SWY 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol
HETNAM   2 SWY -3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
FORMUL      SWY    C29 H23 N5 O3 S1

RESIDUE    SX      2
CONECT      S      1 O
CONECT      O      1 S
END   
HET    SX               2
HETNAM     SX  SULFUR OXIDE
FORMUL      SX     O1 S1

RESIDUE   SX0     47
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      BR     1 C7
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      C7     3 BR   C5   C8
CONECT      C8     3 C7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CG   C5'
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    SX0             47
HETNAM     SX0 (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-p
HETNAM   2 SX0 yrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofur
HETNAM   3 SX0 an-2-yl]methyl}sulfanyl)butanoic acid (non-preferred na
HETNAM   4 SX0 me)
FORMUL      SX0    C15 H20 Br1 N5 O5 S1

RESIDUE   SX1     17
CONECT      O1     2 C7   HO1
CONECT      C7     3 O1   O2   C6
CONECT      O2     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   N1   C2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   BR1  C3
CONECT      BR1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    SX1             17
HETNAM     SX1 2-amino-5-bromobenzoic acid
FORMUL      SX1    C7 H6 Br1 N1 O2

RESIDUE   SX2     24
CONECT      BR1    1 C8
CONECT      C8     3 BR1  C9   C7
CONECT      C9     3 C8   N2   H9
CONECT      N2     2 C9   C5
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 N2   C6   N1
CONECT      N1     3 C5   C4   HN1
CONECT      C4     3 N1   O3   C3
CONECT      O3     1 C4
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     3 C2   O2   O1
CONECT      O2     2 C1   HO2
CONECT      O1     1 C1
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
END   
HET    SX2             24
HETNAM     SX2 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
FORMUL      SX2    C9 H9 Br1 N2 O3

RESIDUE   SX3     37
CONECT      BR1    1 C11
CONECT      C11    3 BR1  C10  C12
CONECT      C10    3 C11  C9   H10
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N2   C9
CONECT      N2     3 C14  HN2 HN2A
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C6   C7
CONECT      C6     4 N1   C4   H6   H6A
CONECT      C4     4 C6   C5   C3   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C7     4 N1   C2   H7   H7A
CONECT      C2     4 C3   C7   C1   H2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    SX3             37
HETNAM     SX3 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl
HETNAM   2 SX3 }aniline
FORMUL      SX3    C14 H19 Br1 N2 O1

RESIDUE   SX4     41
CONECT      CL1    1 C18
CONECT      C18    3 CL1  C17  C13
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C18  C14  C12
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  N2   H11
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   N2   H8   H8A
CONECT      N2     3 C11  C8   C7
CONECT      C7     3 N2   O1   C6
CONECT      O1     1 C7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   N1   C2
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   BR1  C3
CONECT      BR1    1 C4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    SX4             41
HETNAM     SX4 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carb
HETNAM   2 SX4 onyl}aniline
FORMUL      SX4    C18 H18 Br1 Cl1 N2 O1

RESIDUE   SX5     48
CONECT      O3     1 C18
CONECT      C18    3 O3   O4   C17
CONECT      O4     2 C18  HO4
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    3 C16  O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C14  HN2
CONECT      C14    3 N2   C13  C9
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  BR1  C10
CONECT      BR1    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C6   C7
CONECT      C6     4 N1   C4   H6   H6A
CONECT      C4     4 C6   C5   C3   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C7     4 N1   C2   H7   H7A
CONECT      C2     4 C3   C7   C1   H2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      HO4    1 O4
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    SX5             48
HETNAM     SX5 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carb
HETNAM   2 SX5 onyl}phenyl)amino]-4-oxobutanoic acid
FORMUL      SX5    C18 H23 Br1 N2 O4

RESIDUE   SX6     60
CONECT      O3     1 C18
CONECT      C18    3 O3   N3   C17
CONECT      N3     3 C18  C22  C19
CONECT      C22    4 N3   C21  H22 H22A
CONECT      C21    4 C22  O4   H21 H21A
CONECT      O4     2 C21  C20
CONECT      C20    4 O4   C19  H20 H20A
CONECT      C19    4 N3   C20  H19 H19A
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    3 C16  O2   N2
CONECT      O2     1 C15
CONECT      N2     3 C15  C14  HN2
CONECT      C14    3 N2   C13  C9
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  BR1  C10
CONECT      BR1    1 C11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C8
CONECT      C8     3 C9   O1   N1
CONECT      O1     1 C8
CONECT      N1     3 C8   C6   C7
CONECT      C6     4 N1   C4   H6   H6A
CONECT      C4     4 C6   C5   C3   H4
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C7     4 N1   C2   H7   H7A
CONECT      C2     4 C3   C7   C1   H2
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H10    1 C10
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    SX6             60
HETNAM     SX6 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbo
HETNAM   2 SX6 nyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
FORMUL      SX6    C22 H30 Br1 N3 O4

RESIDUE   SX7     50
CONECT      O1     1 C19
CONECT      C7     3 C6   N3   H7
CONECT      C6     3 C7   C5   C12
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C5   C2   N2
CONECT      C5     3 C6   N1   C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   N2   H3
CONECT      C2     4 C1   N1   H2   H2A
CONECT      C19    3 O1   N6   C17
CONECT      N6     3 C19  C21  C20
CONECT      C21    4 N6   H21 H21A H21B
CONECT      C20    4 N6   H20 H20A H20B
CONECT      C17    3 C19  C16  C18
CONECT      C16    3 C17  N5   C15
CONECT      N5     3 C16  HN5 HN5A
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C10
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  N4   H9
CONECT      N4     2 C9   C8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C6   C11  C8
CONECT      C8     3 N4   C12  N3
CONECT      N3     3 C7   C8   HN3
CONECT      N2     2 N1   C3
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      HN3    1 N3
END   
HET    SX7             50
HETSYN     SX7 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b
HETSYN   2 SX7 ]pyridin-5-yl]-N,N-dimethyl-benzamide
HETNAM     SX7 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b
HETNAM   2 SX7 ]pyridin-5-yl]-N,N-dimethylbenzamide
FORMUL      SX7    C21 H22 N6 O1

RESIDUE   SX8     39
CONECT      C7     3 C6   C8   H7
CONECT      C6     3 C7   C5   H6
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      N1     3 C1   C2   N2
CONECT      C5     3 C6   C3   N7
CONECT      C4     3 C3   N2   H4
CONECT      C3     3 C5   C4   C2
CONECT      C2     3 N1   C3   H2
CONECT      N2     2 N1   C4
CONECT      N7     2 C5   N6
CONECT      N6     3 N7   C8   C9
CONECT      C8     3 C7   N6   N3
CONECT      C9     3 N6   N4   S1
CONECT      N4     2 C9   N3
CONECT      N3     2 C8   N4
CONECT      S1     2 C9   C10
CONECT      C10    3 S1   C18  C11
CONECT      C18    3 C10  C17  H18
CONECT      C17    3 C18  C13  C16
CONECT      C13    3 C17  C12  N5
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  N5   H14
CONECT      N5     2 C13  C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
END   
HET    SX8             39
HETNAM     SX8 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]p
HETNAM   2 SX8 yridazin-3-yl]sulfanyl}quinoline
FORMUL      SX8    C18 H13 N7 S1

RESIDUE   SXA     50
CONECT      P24    4 O26  O23  O27  O8
CONECT      O26    2 P24  H24
CONECT      O23    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   H2   H2A  H2B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H2B    1 C2
CONECT      O8     2 P24  H25
xxCONECT      H24    1 O26
xxCONECT      H25    1 O8
END   
HET    SXA             50
HETNAM     SXA THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSP
HETNAM   2 SXA HONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
FORMUL      SXA    C13 H25 N2 O8 P1 S1

RESIDUE   SXC     59
CONECT      BR1    1 PD1
CONECT      PD1    4 BR1  S1   S2   C1
CONECT      S1     3 PD1  C7   C9
CONECT      S2     3 PD1  C10  C12
CONECT      P1     4 O1   O2   C15  O3
CONECT      O1     2 P1   C16
CONECT      O2     1 P1
CONECT      C1     3 PD1  C2   C6
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C10
CONECT      C7     4 S1   C2   H17  H27
CONECT      C9     4 S1   H19  H29  H39
CONECT      C10    4 S2   C6  H110 H210
CONECT      C12    4 S2  H112 H212 H312
CONECT      C13    4 C4   C14 H113 H213
CONECT      C14    4 C13  C15 H114 H214
CONECT      C15    4 P1   C14 H115 H215
CONECT      C16    4 O1   C17 H116 H216
CONECT      C17    4 C16 H117 H217 H317
CONECT      O3     2 P1  C161
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
CONECT     H110    1 C10
CONECT     H210    1 C10
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H312    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
CONECT     C161    3 O3   C19  C20
CONECT     C171    3 C18  C21  N1
CONECT      C18    3C171  C19  H24
CONECT      C19    3C161  C18  H25
CONECT      C20    3C161  C21  H26
CONECT      C21    3C171  C20 H271
CONECT      N1     3C171  O4   O5
CONECT      O4     1 N1
CONECT      O5     1 N1
CONECT      H24    1 C18
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT     H271    1 C21
END   
HET    SXC             59
HETSYN     SXC ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(met
HETSYN   2 SXC hylthio)methyl]-phenyl)propyl]phosphonate
HETNAM     SXC bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl
HETNAM   2 SXC }-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1
HETNAM   3 SXC ~)palladium(2+)
FORMUL      SXC    C21 H27 Br1 N1 O5 P1 Pd1 S2 2+

RESIDUE   SXD     61
CONECT      O25    2 P24 HO25
CONECT      P24    4 O25  O26  O23  O27
CONECT      O26    2 P24 HO26
CONECT      O23    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     4 S1   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
xxCONECT     HO25    1 O25
xxCONECT     HO26    1 O26
END   
HET    SXD             61
HETNAM     SXD N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydr
HETNAM   2 SXD oxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanina
HETNAM   3 SXD mide
FORMUL      SXD    C17 H31 N2 O9 P1 S1

RESIDUE   SXE     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   P1
CONECT      O1     1 P1
CONECT      P1     4 OG   O1   N1   O2
CONECT      N1     3 P1   C1   H1
CONECT      C1     4 N1   C3   C2   HB
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      O2     2 P1   C4
CONECT      C4     4 O2   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      H1     1 N1
CONECT      HB     1 C1
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
END   
HET    SXE             35
HETNAM     SXE O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
FORMUL      SXE    C8 H19 N2 O5 P1

RESIDUE   SXH     62
CONECT      O25    2 P24 HO25
CONECT      P24    4 O25  O26  O23  O27
CONECT      O26    1 P24
CONECT      O23    2 P24 HO23
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
xxCONECT     HO25    1 O25
xxCONECT     HO23    1 O23
END   
HET    SXH             62
HETNAM     SXH S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 SXH utanoyl]-beta-alanyl}amino)ethyl] hexanethioate
FORMUL      SXH    C17 H33 N2 O8 P1 S1

RESIDUE   SXK     29
CONECT      OAA    1 CAN
CONECT      OAB    2 CAN HOAB
CONECT      CAE    3 CAJ  CAO  HAE
CONECT      CAF    3 CAH  CAP  HAF
CONECT      CAG    3 CAI  CAP  HAG
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAJ    3 CAE  CAS  HAJ
CONECT      CAK    3 CAO  CAQ  HAK
CONECT      CAL    4 OAM  CAN  HAL HALA
CONECT      OAM    2 CAL  CAP
CONECT      CAN    3 OAA  OAB  CAL
CONECT      CAO    3 CAE  CAK  FCC
CONECT      CAP    3 CAF  CAG  OAM
CONECT      CAQ    3 CAK  CAS  FDD
CONECT      CAR    3 CAH  CAI  CAS
CONECT      CAS    3 CAJ  CAQ  CAR
CONECT      FCC    1 CAO
CONECT      FDD    1 CAQ
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HOAB    1 OAB
END   
HET    SXK             29
HETNAM     SXK [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
FORMUL      SXK    C14 H10 F2 O3

RESIDUE   SXM     53
CONECT      P24    4 O26  O23  O27  O10
CONECT      O26    2 P24 HO26
CONECT      O23    2 P24 HO23
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3A  O3B
CONECT      O3A    1 C3
CONECT      O3B    2 C3  HO3B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
xxCONECT     HO26    1 O26
xxCONECT     HO23    1 O23
CONECT     HO3B    1 O3B
CONECT      O10    1 P24
END   
HET    SXM             53
HETSYN     SXM THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOS
HETSYN   2 SXM PHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
HETNAM     SXM 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)
HETNAM   2 SXM butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropan
HETNAM   3 SXM oic acid
FORMUL      SXM    C14 H25 N2 O10 P1 S1

RESIDUE   SXN    162
CONECT      O37    1 C22
CONECT      C22    3 O37  C23  O6'
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C38  C35  H34
CONECT      C38    4 C34  H38 H38A H38B
CONECT      C35    4 C34  H35 H35A H35B
CONECT      O6'    2 C22 C6'A
CONECT     C6'A    4 O6' C5'A H6'A H6AA
CONECT     C5'A    4C6'A C4'A  O5'  H5'
CONECT     C4'A    4C5'A  O4' C3'A H4'A
CONECT      O4'    2C4'A HO4'
CONECT     C3'A    4C4'A  O3' C2'A H3'A
CONECT      O3'    2C3'A HO3'
CONECT     C2'A    4C3'A  O2' C1'A H2'A
CONECT      O2'    2C2'A HO2'
CONECT      O5'    2C5'A C1'A
CONECT     C1'A    4C2'A  O5'  O1'  H1'
CONECT      O1'    2C1'A  C1'
CONECT      C1'    4 O1' C17' C16'  C2'
CONECT     C17'    4 C1' H17' H17A H17B
CONECT     C16'    4 C1' H16' H16A H16B
CONECT      C2'    4 C1'  O36  C3'  H2'
CONECT      O36    2 C2' HO36
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4' C18'  C6'
CONECT     C18'    4 C5' H18' H18A H18B
CONECT      C6'    3 C5'  C7'  H6'
CONECT      C7'    3 C6'  C8'  H7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 C8' C19' C10'
CONECT     C19'    4 C9' H19' H19A  H92
CONECT     C10'    3 C9' C11' H10'
CONECT     C11'    3C10' C12' H11'
CONECT     C12'    3C11' C13' H12'
CONECT     C13'    3C12' C20' C14'
CONECT     C20'    4C13' H20' H20A H20B
CONECT     C14'    3C13' C15' H14'
CONECT     C15'    3C14'  C15 H15'
CONECT      C15    3C15'  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C20  C12
CONECT      C20    4 C13  H20 H20C H20D
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C19  C8
CONECT      C19    4 C9   H19 H19B H19C
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     4 C6   C17  C16  C2
CONECT      C17    4 C1   H17 H17C H17D
CONECT      C16    4 C1   H16 H16C H16D
CONECT      C5     3 C6   C18  C4
CONECT      C18    4 C5   H18 H18C H18D
CONECT      C4     3 C5   O21  C3
CONECT      O21    1 C4
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT     H6'A    1C6'A
CONECT     H6AA    1C6'A
CONECT      H5'    1C5'A
CONECT     H4'A    1C4'A
CONECT     HO4'    1 O4'
CONECT     H3'A    1C3'A
CONECT     HO3'    1 O3'
CONECT     H2'A    1C2'A
CONECT     HO2'    1 O2'
CONECT      H1'    1C1'A
CONECT     H17'    1C17'
CONECT     H17A    1C17'
CONECT     H17B    1C17'
CONECT     H16'    1C16'
CONECT     H16A    1C16'
CONECT     H16B    1C16'
CONECT      H2'    1 C2'
CONECT     HO36    1 O36
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H18'    1C18'
CONECT     H18A    1C18'
CONECT     H18B    1C18'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H8'    1 C8'
CONECT     H19'    1C19'
CONECT     H19A    1C19'
CONECT     H10'    1C10'
CONECT     H11'    1C11'
CONECT     H12'    1C12'
CONECT     H20'    1C20'
CONECT     H20A    1C20'
CONECT     H20B    1C20'
CONECT     H14'    1C14'
CONECT     H15'    1C15'
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20C    1 C20
CONECT     H20D    1 C20
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H19    1 C19
CONECT     H19B    1 C19
CONECT     H19C    1 C19
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT     H17C    1 C17
CONECT     H17D    1 C17
CONECT      H16    1 C16
CONECT     H16C    1 C16
CONECT     H16D    1 C16
CONECT      H18    1 C18
CONECT     H18C    1 C18
CONECT     H18D    1 C18
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H92    1C19'
END   
HET    SXN            162
HETSYN     SXN (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-be
HETSYN   2 SXN ta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha
HETSYN   3 SXN -L-idopyranoside
HETNAM     SXN Salinixanthin
FORMUL      SXN    C61 H92 O9

RESIDUE   SXO     68
CONECT      O25    2 P24 HO25
CONECT      P24    4 O25  O26  O23  O27
CONECT      O26    2 P24 HO26
CONECT      O23    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO25    1 O25
xxCONECT     HO26    1 O26
END   
HET    SXO             68
HETNAM     SXO S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b
HETNAM   2 SXO utanoyl]-beta-alanyl}amino)ethyl] octanethioate
FORMUL      SXO    C19 H37 N2 O8 P1 S1

RESIDUE   SXV     56
CONECT      O25    1 P24
CONECT      P24    4 O25  O26  O23  O27
CONECT      O26    2 P24 HO26
CONECT      O23    2 P24 HO23
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     4 S1   C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
xxCONECT     HO26    1 O26
xxCONECT     HO23    1 O23
END   
HET    SXV             56
HETNAM     SXV N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan
HETNAM   2 SXV oyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
FORMUL      SXV    C15 H29 N2 O8 P1 S1

RESIDUE   SXX     28
CONECT      C1     3 C2   C6   O7
CONECT      C2     3 C1   C3   O9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O8
CONECT      O7     2 C1   H7
CONECT      O8     2 C6   C14
CONECT      O9     2 C2   C15
CONECT      C10    3 C4   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  O14
CONECT      O13    2 C12  H13
CONECT      O14    1 C12
CONECT      C15    4 O9  H151 H152 H153
CONECT      C14    4 O8  H141 H142 H143
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 O7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    SXX             28
HETNAM     SXX SINAPINATE
FORMUL      SXX    C11 H12 O5

RESIDUE   SY1     48
CONECT      N1     3 C2  HN11 HN12
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      C7     4 N6   C2   H71  H72
CONECT      C8     3 N18  N6   N9
CONECT      C10    3 C15  N9   C11
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C10  C16  C14
CONECT      C20    3 C21  C25  C19
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    3 C25  C23  H24
CONECT      C26    2 N27  C25
CONECT      N27    1 C26
CONECT      C25    3 C20  C24  C26
CONECT      C23    3 C22  C24  H23
CONECT      C19    4 C20  N18 H191 H192
CONECT      N18    3 C8   C19  C16
CONECT      N6     3 C5   C7   C8
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 N1   C7   C3   H2
CONECT      C16    3 C15  N18  O17
CONECT      O17    1 C16
CONECT      N9     2 C8   C10
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H11    1 C11
END   
HET    SY1             48
HETNAM     SY1 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H
HETNAM   2 SY1 )-YL}METHYL)BENZONITRILE
FORMUL      SY1    C21 H21 N5 O1

RESIDUE   SY2     76
CONECT      C8     3 N7   N36  O9
CONECT      C6     4 C4   H6   H6A  H6B
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C4     4 C6   C5   C3   H4
CONECT      O2     1 C1
CONECT      C1     3 O2   C3   O35
CONECT      C3     4 C4   C1   N7   H3
CONECT      O35    2 C1  HO35
CONECT      N7     3 C8   C3   HN7
CONECT      N36    3 C8   C11 HN36
CONECT      C11    4 N36  C15  C12  H11
CONECT      C15    3 C11  N17  O16
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C34  C19  H18
CONECT      C34    4 C18  C33  H34 H34A
CONECT      C33    4 C34  C32  H33 H33A
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  N30  H31 H31A
CONECT      N30    3 C31  C28 HN30
CONECT      C28    3 N30  O29  C27
CONECT      O29    1 C28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C22  H26
CONECT      C22    4 C26  C23  N21  H22
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C24    4 C23  H24 H24A H24B
CONECT      N21    3 C22  C19 HN21
CONECT      C19    3 C18  N21  O20
CONECT      O20    1 C19
CONECT      O16    1 C15
CONECT      C12    4 C11  C14  C13  H12
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O9     1 C8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO35    1 O35
CONECT      HN7    1 N7
CONECT     HN36    1 N36
CONECT      H11    1 C11
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HN30    1 N30
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN21    1 N21
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    SY2             76
HETSYN     SY2 Syringolin B
HETNAM     SY2 N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dio
HETNAM   2 SY2 xo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carba
HETNAM   3 SY2 moyl}-L-valine
FORMUL      SY2    C24 H41 N5 O6

RESIDUE   SY9     47
CONECT      CAV    4 CAU  CAG  NAY  HAV
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAN  CAR  HAT
CONECT      CAN    4 CAT  CAK  CAM  HAN
CONECT      CAK    4 CAN  NAH  CAG  HAK
CONECT      NAH    3 CAK  CAA  CAI
CONECT      CAA    3 NAH  CAF  CAB
CONECT      CAF    3 CAA  CAE  HAF
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAA  CAC  CAG
CONECT      CAG    4 CAV  CAK  CAB  CAW
CONECT      CAW    4 CAG  CAX HAW1 HAW2
CONECT      CAX    4 CAW  NAY HAX1 HAX2
CONECT      NAY    3 CAV  CAX  CAS
CONECT      CAS    4 NAY  CAR HAS1 HAS2
CONECT      CAR    3 CAT  CAS  CAQ
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    4 CAQ  OAO HAP1 HAP2
CONECT      OAO    2 CAP  CAM
CONECT      CAM    4 CAN  OAO  CAL  HAM
CONECT      CAL    4 CAM  CAI HAL1 HAL2
CONECT      CAI    3 NAH  CAL  OAJ
CONECT      OAJ    1 CAI
CONECT      HAV    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAT    1 CAT
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAQ    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
END   
HET    SY9             47
HETNAM     SY9 STRYCHNINE
FORMUL      SY9    C21 H22 N2 O2

RESIDUE   SYC     19
CONECT      C1     3 N2   C6   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    4 C3   P12  H11 H11A
CONECT      P12    4 C11  O15  O16  O17
CONECT      O15    1 P12
CONECT      O16    2 P12 HO16
CONECT      O17    2 P12 HO17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO16    1 O16
xxCONECT     HO17    1 O17
END   
HET    SYC             19
HETNAM     SYC (pyridin-2-ylmethyl)phosphonic acid
FORMUL      SYC    C6 H8 N1 O3 P1

RESIDUE   SYD     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C21    4 C15  P22  H21 H21A
CONECT      P22    4 C21  O25  O26  O27
CONECT      O25    1 P22
CONECT      O26    2 P22 HO26
CONECT      O27    2 P22 HO27
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H21A    1 C21
xxCONECT     HO26    1 O26
xxCONECT     HO27    1 O27
END   
HET    SYD             29
HETNAM     SYD [(5-phenylpyridin-2-yl)methyl]phosphonic acid
FORMUL      SYD    C12 H12 N1 O3 P1

RESIDUE   SYE     25
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   C14
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N11    2 C3   C12
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C4   C13  H14
CONECT      C17    4 C12  P18  H17 H17A
CONECT      P18    4 C17  O21  O22  O23
CONECT      O21    1 P18
CONECT      O22    2 P18 HO22
CONECT      O23    2 P18 HO23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
xxCONECT     HO22    1 O22
xxCONECT     HO23    1 O23
END   
HET    SYE             25
HETNAM     SYE (quinolin-2-ylmethyl)phosphonic acid
FORMUL      SYE    C10 H10 N1 O3 P1

RESIDUE   SYM     21
CONECT      CB     4 CG1  CA   HB1  HB2
CONECT      CG1    4 CB   CG2  CD   HG1
CONECT      CG2    4 CG1 HG21 HG22 HG23
CONECT      CD     3 CG1  OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      C      3 OT1  OT2  CA
CONECT      OT1    1 C
CONECT      OT2    1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 CB   C    N    HA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HE1    1 OE1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
END   
HET    SYM             21
HETNAM     SYM 2S,4R-4-METHYLGLUTAMATE
FORMUL      SYM    C6 H10 N1 O4 1-

RESIDUE   SYN     16
CONECT      CAF    3 CAD  CAH  H1
CONECT      CAD    3 CAF  CAC  H2
CONECT      CAC    3 CAD  CAE  H3
CONECT      CAE    3 CAC  CAG  H4
CONECT      CAG    3 CAE  CAH  H5
CONECT      CAH    3 CAF  CAG  CAB
CONECT      CAB    3 CAH  CAA  H6
CONECT      CAA    3 CAB  H8   H9
CONECT      H1     1 CAF
CONECT      H2     1 CAD
CONECT      H3     1 CAC
CONECT      H4     1 CAE
CONECT      H5     1 CAG
CONECT      H6     1 CAB
CONECT      H8     1 CAA
CONECT      H9     1 CAA
END   
HET    SYN             16
HETSYN     SYN styrene
HETNAM     SYN ethenylbenzene
FORMUL      SYN    C8 H8

RESIDUE   SYO     68
CONECT      C1     4 S1   C2   H1   H1A
CONECT      S1     2 C1   C43
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      O23    1 P24
CONECT      P24    4 O23  O26  O27  O29
CONECT      O26    2 P24 HO26
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C30  C31  C32
CONECT      O29    2 P24 HO29
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 S1   C42  H43 H43A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO26    1 O26
CONECT      H28    1 C28
CONECT     H28A    1 C28
xxCONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
END   
HET    SYO             68
HETNAM     SYO [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-ox
HETNAM   2 SYO ooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydroge
HETNAM   3 SYO n phosphate
FORMUL      SYO    C19 H37 N2 O8 P1 S1

RESIDUE   SYP     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   N3   N11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H4
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   N7
CONECT      N7     3 C6   C8   HN7
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   S10  H9   H9A
CONECT      S10    2 C9  HS10
CONECT      N11    3 C2   C12 HN11
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  C18  H16 H16A
CONECT      O17    1 C15
CONECT      C18    4 C16  H18 H18A H18B
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HS10    1 S10
CONECT     HN11    1 N11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    SYP             37
HETNAM     SYP N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)e
HETNAM   2 SYP thyl]propanamide
FORMUL      SYP    C11 H19 N5 O1 S1

RESIDUE   SYR     27
CONECT      O3     1 C8
CONECT      C8     3 O3   O4   C6
CONECT      O4     2 C8   C10
CONECT      C10    4 O4  H101 H102 H103
CONECT      C6     3 C8   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O2   C3
CONECT      O2     2 C4   C7
CONECT      C7     4 O2  H7C1 H7C2 H7C3
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   O5   C3
CONECT      O5     2 C2   C9
CONECT      C9     4 O5  H9C1 H9C2 H9C3
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HA
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H1     1 C1
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O1
END   
HET    SYR             27
HETNAM     SYR SYRINGATE
FORMUL      SYR    C10 H12 O5

RESIDUE   SYS     21
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SE   HB   HBA
CONECT      SE     2 CB   C4
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      O2     2 C    H10
CONECT      C4     4 SE   C5   H6   H7
CONECT      C5     3 C4   N2   O3
CONECT      N2     3 C5   H8   H9
CONECT      O3     1 C5
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N2
CONECT      H9     1 N2
CONECT      H10    1 O2
END   
HET    SYS             21
HETSYN     SYS L-(Se-carboxamidomethyl)selenocysteine
HETNAM     SYS 3-[(2-amino-2-oxoethyl)selanyl]-L-alanine
FORMUL      SYS    C5 H10 N2 O3 Se1

RESIDUE   SYY     29
CONECT      S      2 C3   C5
CONECT      C1     3 C2   C5   H1
CONECT      N1     3 C2   C11  HN1
CONECT      O1     1 C6
CONECT      C2     3 C1   N1   C3
CONECT      O2     2 C6   C9
CONECT      S2     2 C14  C17
CONECT      C3     3 S    C2   C6
CONECT      O3     1 C11
CONECT      C5     3 S    C1   H5
CONECT      C6     3 O1   O2   C3
CONECT      C9     4 O2   H9   H9A  H9B
CONECT      C11    3 N1   O3   C12
CONECT      C12    4 C11  C14  H12 H12A
CONECT      C14    3 S2   C12  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 S2   C16  H17
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    SYY             29
HETNAM     SYY methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carbox
HETNAM   2 SYY ylate
FORMUL      SYY    C12 H11 N1 O3 S2

RESIDUE   SZ0     57
CONECT      N      3 C1   H    H2
CONECT      C1     4 N    C2   C3   H1
CONECT      C2     4 C1   O1   C10  H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      C10    4 C2   N2   H12  H13
CONECT      N2     3 C10  C11  C15
CONECT      C11    4 N2   C12  C    H14
CONECT      C12    4 C11  C13  H15  H16
CONECT      C13    4 C12  C14  S1   H17
CONECT      C14    4 C13  C15  H18  H19
CONECT      C15    4 N2   C14  H20  H21
CONECT      C      3 C11  O    OXT
CONECT      O      1 C
CONECT      N3     2 C17  C21
CONECT      C17    3 N3   C18  H22
CONECT      C18    3 C17  C19  H23
CONECT      C19    3 C18  C20  S1
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 N3   C20  H25
CONECT      S1     4 C13  C19  O3   O4
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      H      1 N
CONECT      H1     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 C11
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C17
CONECT      H23    1 C18
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    SZ0             57
HETNAM     SZ0 (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(
HETNAM   2 SZ0 pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid
FORMUL      SZ0    C21 H27 N3 O5 S1

RESIDUE   SZ1     23
CONECT      N      3 C1   HN   HNA
CONECT      C1     4 N    C2   C7   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C1   C6   H7   H7A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    SZ1             23
HETNAM     SZ1 cycloheptanamine
FORMUL      SZ1    C7 H15 N1

RESIDUE   SZ3     21
CONECT      N      3 C1   HN   HNA
CONECT      O      2 C4   HO
CONECT      C1     4 N    C2   C6   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 O    C3   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
END   
HET    SZ3             21
HETNAM     SZ3 trans-4-aminocyclohexanol
FORMUL      SZ3    C6 H13 N1 O1

RESIDUE   SZ4     21
CONECT      N      3 C1   HN   HNA
CONECT      O      2 C6   C7
CONECT      C1     4 N    C2   H1   H1A
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O    C5   C8
CONECT      C7     4 O    H7   H7A  H7B
CONECT      C8     3 C2   C6   H8
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
END   
HET    SZ4             21
HETNAM     SZ4 1-(3-methoxyphenyl)methanamine
FORMUL      SZ4    C8 H11 N1 O1

RESIDUE   SZ8     25
CONECT      C1     4 N1   C2   C7   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      O1     2 C5   C6
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   C4
CONECT      O2     1 C5
CONECT      C3     4 N2   H3   H3A  H3B
CONECT      C4     4 N2   C5   C7   H4
CONECT      C5     3 O1   O2   C4
CONECT      C6     4 O1   H6   H6A  H6B
CONECT      C7     4 C1   C4   H7   H7A
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
END   
HET    SZ8             25
HETNAM     SZ8 methyl (4R)-4-amino-1-methyl-L-prolinate
FORMUL      SZ8    C7 H14 N2 O2

RESIDUE   SZ9     20
CONECT      N      3 C5   HN   HNA
CONECT      O      2 C2   C6
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 O    C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 N    C4   H5   H5A
CONECT      C6     3 O    C4   C7
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    SZ9             20
HETNAM     SZ9 1-(2,5-dimethylfuran-3-yl)methanamine
FORMUL      SZ9    C7 H11 N1 O1

RESIDUE   SZH     54
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C5   C8
CONECT      C3     4 C4   C13  N15  H3
CONECT      C4     3 C3   O19  O22
CONECT      C5     4 C2   H5   H5A  H5B
CONECT      C6     4 C12  H6   H6A  H6B
CONECT      C7     4 C1   O23  H7   H7A
CONECT      C8     4 C2   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C12  H10 H10A
CONECT      C11    4 C12  O22  H11 H11A
CONECT      C12    4 C6   C10  C11  H12
CONECT      C13    4 C3   F25  F26  F27
CONECT      N14    3 N15 HN14 HN1A
CONECT      N15    3 C3   N14 HN15
CONECT      O16    2 P28 HO16
CONECT      O17    2 P28 HO17
CONECT      O18    1 P29
CONECT      O19    1 C4
CONECT      O20    1 P28
CONECT      O21    2 P29 HO21
CONECT      O22    2 C4   C11
CONECT      O23    2 C7   P29
CONECT      O24    2 P28  P29
CONECT      F25    1 C13
CONECT      F26    1 C13
CONECT      F27    1 C13
CONECT      P28    4 O16  O17  O20  O24
CONECT      P29    4 O18  O21  O23  O24
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT     HN15    1 N15
xxCONECT     HO16    1 O16
xxCONECT     HO17    1 O17
xxCONECT     HO21    1 O21
END   
HET    SZH             54
HETNAM     SZH (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,
HETNAM   2 SZH 6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazin
HETNAM   3 SZH opropanoate
FORMUL      SZH    C13 H25 F3 N2 O9 P2

RESIDUE     T     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
END   
HET    T               36
HETNAM     T   THYMIDINE-5'-MONOPHOSPHATE
FORMUL      T      C10 H15 N2 O8 P1

RESIDUE   T00     48
CONECT      N1     3 C1   H1   H24
CONECT      C1     4 N1   C2   C3   H2
CONECT      C2     4 C1   O1   C10  H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H7
CONECT      C6     3 C4   C8   H8
CONECT      C7     3 C5   C9   H9
CONECT      C8     3 C6   C9   H10
CONECT      C9     3 C7   C8   H11
CONECT      C10    4 C2   N2   H12  H13
CONECT      N2     3 C10  C11  H14
CONECT      C11    4 N2   C12  C13  H15
CONECT      C12    3 C11  O2   O3
CONECT      O2     1 C12
CONECT      C13    4 C11  C14  H16  H17
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H18
CONECT      C16    3 C14  C18  H19
CONECT      C17    3 C15  C19  H20
CONECT      C18    3 C16  C19  H21
CONECT      C19    3 C17  C18  H22
CONECT      O3     2 C12  H23
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C8
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C10
CONECT      H14    1 N2
CONECT      H15    1 C11
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C15
CONECT      H19    1 C16
CONECT      H20    1 C17
CONECT      H21    1 C18
CONECT      H22    1 C19
CONECT      H23    1 O3
CONECT      H24    1 N1
END   
HET    T00             48
HETNAM     T00 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylala
HETNAM   2 T00 nine
FORMUL      T00    C19 H24 N2 O3

RESIDUE   T03     22
CONECT      F      1 C4
CONECT      S      2 C7   C9
CONECT      C1     3 C2   C6   C7
CONECT      N1     3 C8   C9   H81
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N3   C8
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C9
CONECT      C4     3 F    C3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 S    C1   H7   H7A
CONECT      C8     3 N1   N2   H8
CONECT      C9     3 S    N1   N3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H81    1 N1
END   
HET    T03             22
HETNAM     T03 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
FORMUL      T03    C9 H8 F1 N3 S1

RESIDUE   T04     55
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CAU  CA   H
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  FAS
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  NAY HAN1 HAN2
CONECT      NAY    3 CAN  CAA  HAY
CONECT      CAA    3 NAY  CAC  CAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAH  SBG  CAK
CONECT      SBG    2 CAI  CAL
CONECT      CAL    3 SBG  SBH  NAX
CONECT      SBH    1 CAL
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CAK    3 CAI  NAX  OBE
CONECT      FAS    1 CAS
CONECT      OBE    1 CAK
CONECT      CA     4 CB   C    N    HA
CONECT      HE1    1 OE1
CONECT      HG1    1 CG
CONECT      HB1    1 CB
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HAX    1 NAX
CONECT      HXT    1 OXT
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAY    1 NAY
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
END   
HET    T04             55
HETNAM     T04 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thi
HETNAM   2 T04 azolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]ca
HETNAM   3 T04 rbonylamino]pentanedioic acid
FORMUL      T04    C23 H20 F1 N3 O6 S2

RESIDUE   T05     60
CONECT      C4     3 C3   C5   H1
CONECT      C13    3 C12  C14  H2
CONECT      C3     3 C4   C2   H3
CONECT      C5     3 C4   C6   H4
CONECT      C12    3 C13  C11  H5
CONECT      C7     3 C2   C6   H6
CONECT      C10    3 C9   C11  H7
CONECT      C14    3 C13  C9   C15
CONECT      C2     3 C3   C7   C1
CONECT      C6     3 C5   C7   O8
CONECT      C9     3 C10  C14  O8
CONECT      C11    3 C12  C10  S18
CONECT      C28    3 C29  N27  H8
CONECT      C29    3 C28  C30  C35
CONECT      C30    3 C29  N32  O31
CONECT      C33    3 N32  N27  O34
CONECT      C15    3 C14  O16  O17
CONECT      C23    4 C24  C22  H9   H10
CONECT      C24    4 C23  C25  H11  H12
CONECT      C22    4 C23  N21  H13  H14
CONECT      C26    4 C25  N21  H15  H16
CONECT      C25    4 C24  C26  N27  H17
CONECT      C1     4 C2   H18  H19  H20
CONECT      C35    4 C29  H21  H22  H23
CONECT      N32    3 C30  C33  H24
CONECT      N27    3 C28  C33  C25
CONECT      N21    3 C22  C26  S18
CONECT      O31    1 C30
CONECT      O34    1 C33
CONECT      O16    2 C15  H25
CONECT      O19    1 S18
CONECT      O20    1 S18
CONECT      O17    1 C15
CONECT      O8     2 C6   C9
CONECT      S18    4 C11  N21  O19  O20
CONECT      H1     1 C4
CONECT      H2     1 C13
CONECT      H3     1 C3
CONECT      H4     1 C5
CONECT      H5     1 C12
CONECT      H6     1 C7
CONECT      H7     1 C10
CONECT      H8     1 C28
CONECT      H9     1 C23
CONECT      H10    1 C23
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C22
CONECT      H14    1 C22
CONECT      H15    1 C26
CONECT      H16    1 C26
CONECT      H17    1 C25
CONECT      H18    1 C1
CONECT      H19    1 C1
CONECT      H20    1 C1
CONECT      H21    1 C35
CONECT      H22    1 C35
CONECT      H23    1 C35
CONECT      H24    1 N32
CONECT      H25    1 O16
END   
HET    T05             60
HETNAM     T05 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 T05 H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzo
HETNAM   3 T05 ic acid
FORMUL      T05    C24 H25 N3 O7 S1

RESIDUE   T07     24
CONECT      S      2 C4   C9
CONECT      C1     3 CL2  C5   C7
CONECT      N1     3 C8   C9   HN1
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C3   C5
CONECT      N2     2 N4   C8
CONECT      CL2    1 C1
CONECT      C3     3 C2   C4   C6
CONECT      N3     3 C8   HN3 HN3A
CONECT      C4     4 S    C3   H4   H4A
CONECT      N4     2 N2   C9
CONECT      C5     3 C1   C2   H5
CONECT      C6     3 C3   C7   H6
CONECT      C7     3 C1   C6   H7
CONECT      C8     3 N1   N2   N3
CONECT      C9     3 S    N1   N4
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    T07             24
HETNAM     T07 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-ami
HETNAM   2 T07 ne
FORMUL      T07    C9 H8 Cl2 N4 S1

RESIDUE   T08     69
CONECT      O05    2 C20  H1
CONECT      C20    4 O05  C21  C19  H2
CONECT      C21    4 C20  C24  C23  C22
CONECT      C24    4 C21  H3   H4   H5
CONECT      C23    4 C21  H6   H7   H8
CONECT      C22    4 C21  H9   H10  H11
CONECT      C19    4 C20  O04  H12  H13
CONECT      O04    2 C19  C16
CONECT      C16    3 O04  C17  C15
CONECT      C17    3 C16  C18  H14
CONECT      C18    3 C17  C13  H15
CONECT      C15    3 C16  C25  C14
CONECT      C25    4 C15  H16  H17  H18
CONECT      C14    3 C15  C13  H19
CONECT      C13    3 C18  C14  C10
CONECT      C10    4 C13  C11  C12  C7
CONECT      C11    4 C10  H20  H21  H22
CONECT      C12    4 C10  H23  H24  H25
CONECT      C7     3 C10  C6   C8
CONECT      C6     3 C7   C5   H26
CONECT      C5     3 C6   C5A  C4
CONECT      C5A    4 C5   H27  H28  H29
CONECT      C8     3 C7   C9   H30
CONECT      C9     3 C8   C4   H31
CONECT      C4     3 C5   C9   O03
CONECT      O03    2 C4   C3
CONECT      C3     4 O03  C2   H32  H33
CONECT      C2     4 C3   O02  C1   H34
CONECT      O02    2 C2   H35
CONECT      C1     4 C2   O01  H36  H37
CONECT      O01    2 C1   H38
CONECT      H1     1 O05
CONECT      H2     1 C20
CONECT      H3     1 C24
CONECT      H4     1 C24
CONECT      H5     1 C24
CONECT      H6     1 C23
CONECT      H7     1 C23
CONECT      H8     1 C23
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C17
CONECT      H15    1 C18
CONECT      H16    1 C25
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 C14
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H22    1 C11
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C12
CONECT      H26    1 C6
CONECT      H27    1 C5A
CONECT      H28    1 C5A
CONECT      H29    1 C5A
CONECT      H30    1 C8
CONECT      H31    1 C9
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H34    1 C2
CONECT      H35    1 O02
CONECT      H36    1 C1
CONECT      H37    1 C1
CONECT      H38    1 O01
END   
HET    T08             69
HETNAM     T08 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}
HETNAM   2 T08 -3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,
HETNAM   3 T08 2-diol
FORMUL      T08    C26 H38 O5

RESIDUE   T0I     32
CONECT      C14    3 C15  N13  H14
CONECT      C15    3 C14  N11  H15
CONECT      N11    2 C15  C12
CONECT      C12    3 N11  N13  H12
CONECT      N13    3 C14  C12  C5
CONECT      C5     3 N13  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     3 C5   O4   C3
CONECT      O4     2 C4   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O2   C1
CONECT      O2     2 C2   H2
CONECT      C1     3 C6   C2   CB
CONECT      CB     4 C1   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    2 C    HXT
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H4     1 O4
CONECT      H3     1 C3
CONECT      H2     1 O2
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    T0I             32
HETNAM     T0I (2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)pr
HETNAM   2 T0I opanoic acid
FORMUL      T0I    C12 H13 N3 O4

RESIDUE   T0M     23
CONECT      HG3    2 C2   S
CONECT      C2     4 HG3  C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      S      2 HG3  C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      C3     3 S    C4   C8
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   H3
CONECT      C8     3 C3   C7   H4
CONECT      C9     3 C4   O1   O2
CONECT      O1     1 C9
CONECT      O2     2 C9   H
CONECT      H      1 O2
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C8
END   
HET    T0M             23
HETNAM     T0M Thiomersal
FORMUL      T0M    C9 H10 Hg1 O2 S1

RESIDUE   T10     62
CONECT      O1     2 C6   HO1
CONECT      C6     4 O1   C7  HC61 HC62
CONECT      C7     3 C6   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   C10  N17  HC9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C9   C18  H17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21  N28  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N28    3 C20  C29  H28
CONECT      C29    3 N28  O30  O31
CONECT      O30    1 C29
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    3 C32  C34  C38
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      HO1    1 O1
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC9    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 N28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
END   
HET    T10             62
HETNAM     T10 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-
HETNAM   2 T10 ETHYL]-CARBAMIC ACID BENZYL ESTER
FORMUL      T10    C27 H28 N2 O5

RESIDUE   T11     31
CONECT      F17    1 C14
CONECT      C14    4 F17  F15  F16  C13
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      C13    4 C14  N19  N18  C1
CONECT      N19    3 C13  N18 HN19
CONECT      N18    3 C13  N19 HN18
CONECT      C1     3 C13  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   C7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      C7     4 C4   CA   H71  H72
CONECT      CA     4 C7   N    C    HA
CONECT      N      3 CA   H    HN2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HN19    1 N19
CONECT     HN18    1 N18
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
END   
HET    T11             31
HETNAM     T11 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
FORMUL      T11    C11 H12 F3 N3 O2

RESIDUE   T12     56
CONECT      O56    1 N54
CONECT      N54    3 O56  O55  C13
CONECT      O55    1 N54
CONECT      C13    3 N54  C12  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C15  H10
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  C51
CONECT      C51    3 C15  O53  N50
CONECT      O53    1 C51
CONECT      N50    3 C51  C21 HN50
CONECT      C21    3 N50  N22  N20
CONECT      N22    2 C21  C3
CONECT      C3     3 N22  C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O23  C6
CONECT      O23    2 C5   C24
CONECT      C24    3 O23  O26  C25
CONECT      O26    1 C24
CONECT      C25    4 C24  C35  C31  C27
CONECT      C35    4 C25 H351 H352 H353
CONECT      C31    4 C25 H311 H312 H313
CONECT      C27    4 C25 H271 H272 H273
CONECT      C6     3 C5   C1   H6
CONECT      C2     3 C3   C1   N20
CONECT      C1     3 C6   C2   H1
CONECT      N20    3 C21  C2   C39
CONECT      C39    4 N20  C40 H391 H392
CONECT      C40    4 C39  C43 H401 H402
CONECT      C43    4 C40  O46 H431 H432
CONECT      O46    2 C43 HO46
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     HN50    1 N50
CONECT      H4     1 C4
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     HO46    1 O46
END   
HET    T12             56
HETNAM     T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIM
HETNAM   2 T12 IDAZOL-5-YL PIVALATE
FORMUL      T12    C22 H24 N4 O6

RESIDUE   T13     31
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      OAN    2 CAA  CAV
CONECT      CAV    3 OAN  CAP  CAK
CONECT      CAP    3 CAV  CAL  FAD
CONECT      CAL    3 CAP  CAO  HAL
CONECT      FAD    1 CAP
CONECT      CAK    3 CAV  CAJ  HAK
CONECT      CAJ    3 CAK  CAO  HAJ
CONECT      CAO    3 CAL  CAJ  NAM
CONECT      NAM    3 CAO  SAX HNAM
CONECT      SAX    4 NAM  OAB  OAC  CAW
CONECT      OAB    1 SAX
CONECT      OAC    1 SAX
CONECT      CAW    3 SAX  CAT  CAU
CONECT      CAT    3 CAW  FAH  CAR
CONECT      FAH    1 CAT
CONECT      CAR    3 CAT  FAF  CAQ
CONECT      FAF    1 CAR
CONECT      CAQ    3 CAR  FAE  CAS
CONECT      FAE    1 CAQ
CONECT      CAS    3 CAQ  FAG  CAU
CONECT      FAG    1 CAS
CONECT      CAU    3 CAW  CAS  FAI
CONECT      FAI    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HNAM    1 NAM
END   
HET    T13             31
HETNAM     T13 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benze
HETNAM   2 T13 nesulfonamide
FORMUL      T13    C13 H7 F6 N1 O3 S1

RESIDUE   T15     72
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C3   S8   H7   H7A
CONECT      S8     4 C7   N9   O37  O38
CONECT      N9     3 S8   C19  HN9
CONECT      C10    3 N11  O15  C19
CONECT      N11    3 C10  C12  C17
CONECT      C12    3 N11  C13  C16
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C19  H14
CONECT      O15    1 C10
CONECT      C16    4 C12  H16 H16A H16B
CONECT      C17    4 N11  C18  H17 H17A
CONECT      C18    3 C17  N20  O36
CONECT      C19    3 N9   C10  C14
CONECT      N20    3 C18  C9  HN20
CONECT      C22    3 N23  C26  C9
CONECT      N23    3 C22  C24  C28
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 C22  N25  C8
CONECT      C28    4 N23  C29  H28 H28A
CONECT      C29    3 C28  N30  O35
CONECT      N30    3 C29  C31 HN30
CONECT      C31    4 N30  C32  C33  C34
CONECT      C32    4 C31  H32 H32A H32B
CONECT      C33    4 C31  H33 H33A H33B
CONECT      C34    4 C31  H34 H34A H34B
CONECT      O35    1 C29
CONECT      O36    1 C18
CONECT      O37    1 S8
CONECT      O38    1 S8
CONECT      C8     4 C26  H8   H8A  H8B
CONECT      C9     4 N20  C22  H9   H9A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN30    1 N30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    T15             72
HETNAM     T15 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H
HETNAM   2 T15 )-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1
HETNAM   3 T15 H-imidazol-5-yl}methyl)acetamide
FORMUL      T15    C26 H34 N6 O5 S1

RESIDUE   T16     67
CONECT      BR1    1 C1
CONECT      BR2    1 C1
CONECT      C1     4 BR1  BR2  C2   H1
CONECT      C2     4 C1   C3   H21 H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   B    N5   H4
CONECT      B      3 C4   O1A  O1B
CONECT      O1A    2 B   HO1A
CONECT      O1B    2 B   HO1B
CONECT      N5     3 C4   C6   HN5
CONECT      O6     1 C6
CONECT      C6     3 N5   O6   C7
CONECT      C7     4 C6   C7A  N8   H7
CONECT      C7A    4 C7   C7B H7A1 H7A2
CONECT      C7B    4 C7A  C7C H7B1 H7B2
CONECT      C7C    4 C7B  N8  H7C1 H7C2
CONECT      N8     3 C7   C7C  C9
CONECT      O9     1 C9
CONECT      C9     3 N8   O9   C10
CONECT      C10    4 C9   N12  C11  H10
CONECT      N12    3 C10  C13  HN2
CONECT      C11    4 C10  C21 H111 H112
CONECT      C21    3 C11  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      O13    1 C13
CONECT      C13    3 N12  O13  C14
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O17  H17
CONECT      O17    1 C17
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H10    1 C10
CONECT      HN2    1 N12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
END   
HET    T16             67
HETNAM     T16 BOROLOG2
FORMUL      T16    C23 H32 B1 Br2 N3 O6

RESIDUE   T18     57
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   N11
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   N10
CONECT      C6     3 C4   C5   S7
CONECT      S7     4 C6   C8   O16  O17
CONECT      C8     3 S7   C9   H8
CONECT      C9     3 C8   N10  C26
CONECT      N10    3 C5   C9  HN10
CONECT      N11    3 C2   S12 HN11
CONECT      S12    4 N11  C13  O14  O15
CONECT      C13    4 S12  H13 H13A H13B
CONECT      O14    1 S12
CONECT      O15    1 S12
CONECT      O16    1 S7
CONECT      O17    1 S7
CONECT      C18    3 C19  C21  F28
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 C18  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C20  C22  N24
CONECT      N24    3 C23  C25  C30
CONECT      C25    3 N24  C26  O31
CONECT      C26    3 C9   C25  C27
CONECT      C27    3 C22  C26  O29
CONECT      F28    1 C18
CONECT      O29    2 C27 HO29
CONECT      C30    4 N24  C32  H30 H30A
CONECT      O31    1 C25
CONECT      C32    3 C30  C33  C37
CONECT      C33    3 C32  C36  H33
CONECT      C34    3 C35  C36  F38
CONECT      C35    3 C34  C37  H35
CONECT      C36    3 C33  C34  H36
CONECT      C37    3 C32  C35  H37
CONECT      F38    1 C34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HN10    1 N10
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H8     1 C8
END   
HET    T18             57
HETNAM     T18 N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-d
HETNAM   2 T18 ihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-
HETNAM   3 T18 yl}methanesulfonamide
FORMUL      T18    C25 H19 F2 N3 O6 S2

RESIDUE   T19     76
CONECT      C13    3 O13  O14  N12
CONECT      O13    1 C13
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C41 H151 H152
CONECT      C41    3 C15  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C32    3 C33  C31  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C31  H36
CONECT      C31    3 C32  C36  C11
CONECT      C11    4 C31  C10  C21  H11
CONECT      C10    4 C11  C9   N12  H10
CONECT      C9     3 C10  O9   N8
CONECT      O9     1 C9
CONECT      N12    3 C13  C10  HN2
CONECT      C21    3 C11  C26  C22
CONECT      C26    3 C21  C25  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C21  C23  H22
CONECT      O6     1 C6
CONECT      C6     3 O6   C7   N5
CONECT      C7     3 C6   C7A  N8
CONECT      C7A    3 C7   C7B  H7A
CONECT      C7B    3 C7A  C7C  H7B
CONECT      C7C    3 C7B  N8   H7C
CONECT      N8     3 C9   C7   C7C
CONECT      N5     3 C6   C4   HN5
CONECT      C4     4 N5   C3   B    H4
CONECT      C3     4 C4   C1   C2   H3
CONECT      C1     4 C3  H11A  H12  H13
CONECT      C2     4 C3   H21 H22A H23A
CONECT      B      3 C4   O1B  O1A
CONECT      O1B    2 B    HOB
CONECT      O1A    2 B    HOA
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HN2    1 N12
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H7A    1 C7A
CONECT      H7B    1 C7B
CONECT      H7C    1 C7C
CONECT      HN5    1 N5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT     H23A    1 C2
CONECT      HOB    1 O1B
CONECT      HOA    1 O1A
END   
HET    T19             76
HETNAM     T19 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLM
HETNAM   2 T19 ETHYL)METHY-PRO-BOROVAL
FORMUL      T19    C32 H34 B1 N3 O6

RESIDUE   T1A     29
CONECT      AS     4 C1   C3   C5   C7
CONECT      C1     4 AS   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      C3     4 AS   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 AS   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 AS   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    T1A             29
HETNAM     T1A TETRAETHYLARSONIUM ION
FORMUL      T1A    C8 H20 As1 1+

RESIDUE   T1C     83
CONECT      C94    4 C93 H941 H942 H943
CONECT      C93    4 C94  C95  C96  N92
CONECT      C95    4 C93 H951 H952 H953
CONECT      C96    4 C93 H961 H962 H963
CONECT      N92    3 C93  C92  H92
CONECT      C92    4 N92  C91 H921 H922
CONECT      C91    3 C92  O91  N9
CONECT      O91    1 C91
CONECT      N9     3 C91  C9   H9
CONECT      C9     3 N9   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   N7   C61
CONECT      N7     4 C7   C71  C72  H7
CONECT      C71    4 N7  H711 H712 H713
CONECT      C72    4 N7  H721 H722 H723
CONECT      C61    3 C7   C6   C1A
CONECT      C6     4 C61  C51 H61C H62C
CONECT      C51    4 C6   C5   C1B  H51
CONECT      C5     4 C51  C41 H51C H52C
CONECT      C41    4 C5   C4   C1C  H41
CONECT      C4     4 C41  N4   C3   H4
CONECT      N4     4 C4   C43  C42  H42
CONECT      C43    4 N4  H431 H432 H433
CONECT      C42    4 N4  H421 H422 H423
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H3
CONECT      C2     3 C3   C21  C1
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 H211 H212
CONECT      C1     3 C2   O1   C1C
CONECT      O1     1 C1
CONECT      C1C    4 C41  C1   O1C  C12
CONECT      O1C    2 C1C  H1C
CONECT      C12    3 C1C  O12  C1B
CONECT      O12    2 C12  H12
CONECT      C1B    3 C51  C12  C11
CONECT      C11    3 C1B  O11  C1A
CONECT      O11    1 C11
CONECT      C1A    3 C61  C11  C10
CONECT      C10    3 C9   C1A  O10
CONECT      O10    2 C10  H10
CONECT     H941    1 C94
CONECT     H942    1 C94
CONECT     H943    1 C94
CONECT     H951    1 C95
CONECT     H952    1 C95
CONECT     H953    1 C95
CONECT     H961    1 C96
CONECT     H962    1 C96
CONECT     H963    1 C96
CONECT      H92    1 N92
CONECT     H921    1 C92
CONECT     H922    1 C92
CONECT      H9     1 N9
CONECT      H8     1 C8
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H721    1 C72
CONECT     H722    1 C72
CONECT     H723    1 C72
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H51    1 C51
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H41    1 C41
CONECT      H4     1 C4
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H3     1 O3
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      H1C    1 O1C
CONECT      H12    1 O12
CONECT      H10    1 O10
CONECT      H42    1 N4
CONECT      H7     1 N7
END   
HET    T1C             83
HETNAM     T1C TIGECYCLINE
FORMUL      T1C    C29 H41 N5 O8 2+

RESIDUE   T1D     36
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      3 C    S    H
CONECT      S      4 N    O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S    C1   C2
CONECT      C1     4 C    N1   H1  H11A
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   O3
CONECT      O3     2 C7   C8
CONECT      C8     4 O3  H8C1 H8C2 H8C3
CONECT      C9     3 C4   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H      1 N
CONECT      H1     1 C1
CONECT     H11A    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    T1D             36
HETNAM     T1D 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1
HETNAM   2 T1D ,1-DIOXIDE
FORMUL      T1D    C15 H14 N2 O4 S1

RESIDUE   T1G     95
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  PCA
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PCB
CONECT      CAA    4 CBR  HAA HAAA HAAB
CONECT      CAB    4 CBS  HAB HABA HABB
CONECT      CAC    4 CBZ  HAC HACA HACB
CONECT      CAD    4 CBZ  HAD HADA HADB
CONECT      OAF    1 CBL
CONECT      OAG    1 CBM
CONECT      OAH    1 CBN
CONECT      OAI    1 PCA
CONECT      OAJ    1 PCB
CONECT      OAK    1 PCC
CONECT      OAL    2 CBR HOAL
CONECT      OAM    2 CBT HOAM
CONECT      OAO    1 PCA
CONECT      OAP    1 PCA
CONECT      OAQ    1 PCB
CONECT      OAR    1 PCC
CONECT      CAU    4 CAW  NBD  HAU HAUA
CONECT      CAV    4 CAX  NBE  HAV HAVA
CONECT      CAW    4 CAU  SBK  HAW HAWA
CONECT      CAX    4 CAV  CBL  HAX HAXA
CONECT      CAZ    4 OBG  CBZ  HAZ HAZA
CONECT      NBD    3 CAU  CBL HNBD
CONECT      NBE    3 CAV  CBM HNBE
CONECT      OBG    2 CAZ  PCC
CONECT      OBJ    2 PCB  PCC
CONECT      SBK    2 CAW  CBN
CONECT      CBL    3 OAF  CAX  NBD
CONECT      CBM    3 OAG  NBE  CBT
CONECT      CBN    3 OAH  SBK  CBS
CONECT      CBR    4 CAA  OAL  CBS  HBR
CONECT      CBS    4 CAB  CBN  CBR  HBS
CONECT      CBT    4 OAM  CBM  CBZ  HBT
CONECT      CBZ    4 CAC  CAD  CAZ  CBT
CONECT      PCA    4 O3'  OAI  OAO  OAP
CONECT      PCB    4 O5'  OAJ  OAQ  OBJ
CONECT      PCC    4 OAK  OAR  OBG  OBJ
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAL    1 OAL
CONECT     HOAM    1 OAM
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBT    1 CBT
END   
HET    T1G             95
HETNAM     T1G (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
FORMUL      T1G    C26 H40 N7 O18 P3 S1 4-

RESIDUE   T1N     31
CONECT      CAA    4 SAK  HAA HAAA HAAB
CONECT      CAB    4 CAQ  HAB HABA HABB
CONECT      OAC    2 CAL HOAC
CONECT      OAD    1 CAL
CONECT      CAE    3 CAG  CAM  HAE
CONECT      CAF    3 CAH  CAN  HAF
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAH    3 CAF  CAO  HAH
CONECT      CAI    3 CAM  CAO  HAI
CONECT      CAJ    3 CAN  CAP  HAJ
CONECT      SAK    2 CAA  CAM
CONECT      CAL    3 OAC  OAD  CAQ
CONECT      CAM    3 CAE  CAI  SAK
CONECT      CAN    3 CAF  CAJ  CAQ
CONECT      CAO    3 CAH  CAI  CAP
CONECT      CAP    3 CAG  CAJ  CAO
CONECT      CAQ    4 CAB  CAL  CAN  HAQ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
END   
HET    T1N             31
HETNAM     T1N (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic aci
HETNAM   2 T1N d
FORMUL      T1N    C14 H14 O2 S1

RESIDUE   T1P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T1P             50
HETNAM     T1P 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T1P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T1P N PHOSPHATE
FORMUL      T1P    C13 H21 N4 O11 P1

RESIDUE   T1Q     55
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C4   C8   C11
CONECT      C8     3 N7   C9   O12
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 N7   H11 H11A H11B
CONECT      O12    1 C8
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  F20
CONECT      C15    3 C14  C16  N21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  F19
CONECT      F19    1 C18
CONECT      F20    1 C14
CONECT      N21    3 C15  S23 HN21
CONECT      N22    3 C2   C29 HN22
CONECT      S23    4 N21  C24  O25  O26
CONECT      C24    4 S23  C27  H24 H24A
CONECT      O25    1 S23
CONECT      O26    1 S23
CONECT      C27    4 C24  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 N22  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  O32  H31 H31A
CONECT      O32    2 C31 HO32
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN21    1 N21
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     HO32    1 O32
END   
HET    T1Q             55
HETNAM     T1Q N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-
HETNAM   2 T1Q 7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)pro
HETNAM   3 T1Q pane-1-sulfonamide
FORMUL      T1Q    C20 H23 F2 N5 O4 S1

RESIDUE   T22     46
CONECT      O26    1 C25
CONECT      C25    3 O26  N2   N15
CONECT      N2     3 C25  C1   C3
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      N15    3 C25  C16  C6
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C23  C21
CONECT      C23    2 C22  N24
CONECT      N24    1 C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C6     3 N15  C5   N7
CONECT      C5     3 C6   C3   H5
CONECT      C3     3 N2   C5   O4
CONECT      O4     1 C3
CONECT      N7     3 C6   C14  C8
CONECT      C14    4 N7   C11  H14 H14A
CONECT      C11    4 C14  N13  C10  H11
CONECT      N13    3 C11 HN13 HN1A
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 N7   C9   H8   H8A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H5     1 C5
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H11    1 C11
CONECT     HN13    1 N13
CONECT     HN1A    1 N13
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    T22             46
HETNAM     T22 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3
HETNAM   2 T22 ,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
FORMUL      T22    C18 H21 N5 O2

RESIDUE   T23     42
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 O2'  C1'  C3'  H2'
CONECT      O2'    2 C2'  C2M
CONECT      C2M    4 O2' H2M1 H2M2 H2M3
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  C3M  H3'
CONECT      C3M    4 C3' H3M1 H3M2 H3M3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H5A1    1 C5M
CONECT     H5A2    1 C5M
CONECT     H5A3    1 C5M
CONECT      H2'    1 C2'
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
END   
HET    T23             42
HETNAM     T23 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE
HETNAM   2 T23 -5'-PHOSPHATE
FORMUL      T23    C12 H19 N2 O8 P1

RESIDUE   T24     51
CONECT      CAR    4 CAQ HAR1 HAR2 HAR3
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    4 CAO  CAM HAN1 HAN2
CONECT      CAM    4 CAN  OAS  CAL  HAM
CONECT      OAS    2 CAM HOAS
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    4 CAI  CAG HAH1 HAH2
CONECT      CAG    4 CAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF  CAD HAE1 HAE2
CONECT      CAD    4 CAE  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAB HAC1 HAC2
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAA    3 CAB  OAU  OAT
CONECT      OAU    2 CAA HOAU
CONECT      OAT    1 CAA
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAO    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT     HOAS    1 OAS
CONECT      HAL    1 CAL
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HOAU    1 OAU
END   
HET    T24             51
HETNAM     T24 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic ac
HETNAM   2 T24 id
FORMUL      T24    C18 H30 O3

RESIDUE   T25     53
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  O3   C13  H12
CONECT      O3     2 C12  C13
CONECT      C13    4 C12  O3   C14  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    T25             53
HETSYN     T25 12R,13S-epoxy-9(Z)-octadecenoic acid
HETNAM     T25 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
FORMUL      T25    C18 H32 O3

RESIDUE   T26     55
CONECT      OE2    1 CD
CONECT      CD     3 OE2  OE1  CG
CONECT      OE1    2 CD   HE1
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      C      3 OXT  O    CA
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CAU  CA   H
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAS  CAQ
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAR    3 CAS  CAP  NAY
CONECT      CAO    3 CAQ  CAP  HAO
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAA    3 CAN  CAC  CAB
CONECT      CAN    4 CAA  NAY HAN1 HAN2
CONECT      NAY    3 CAR  CAN  HAY
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAH  SBG  CAK
CONECT      SBG    2 CAI  CAL
CONECT      CAL    3 SBG  SBH  NAX
CONECT      SBH    1 CAL
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CAK    3 CAI  NAX  OBE
CONECT      CA     4 CB   C    N    HA
CONECT      OBE    1 CAK
CONECT      HE1    1 OE1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAY    1 NAY
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
END   
HET    T26             55
HETNAM     T26 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLI
HETNAM   2 T26 DIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYL
HETNAM   3 T26 AMINO]PENTANEDIOIC ACID
FORMUL      T26    C23 H21 N3 O6 S2

RESIDUE   T27     46
CONECT      C1     3 C6   C7   C2
CONECT      N2     2 C9   C12
CONECT      C3     3 C4   C2   C21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   N1
CONECT      C7     4 C1   H7   H7A  H7B
CONECT      C2     3 C1   C3   H2
CONECT      C8     4 C5   H8   H8A  H8B
CONECT      N1     3 C6   C11  HN1
CONECT      C9     3 N2   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 N1   C10  N3
CONECT      N3     2 C11  C12
CONECT      C12    3 N2   N3   N4
CONECT      N4     3 C12  C16  HN4
CONECT      C13    3 C14  C18  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N4   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N5     1 C19
CONECT      C19    2 C13  N5
CONECT      C20    3 C21  C22  H20
CONECT      C21    3 C3   C20  H21
CONECT      N6     1 C22
CONECT      C22    2 C20  N6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HN1    1 N1
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN4    1 N4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    T27             46
HETSYN     T27 Rilipivirine
HETNAM     T27 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino
HETNAM   2 T27 )pyrimidin-2-yl]amino}benzonitrile
FORMUL      T27    C22 H18 N6

RESIDUE   T28     33
CONECT      BR1    1 C12
CONECT      C12    3 BR1  C6   C17
CONECT      C6     3 C12  C2   H6
CONECT      C2     3 C6   C5   C1
CONECT      C5     3 C2   C11  N9
CONECT      C11    3 C5   C17  H11
CONECT      C17    3 C12  C11  H17
CONECT      C1     3 C2   C4   C3
CONECT      C4     3 C1   N9   C10
CONECT      N9     3 C5   C4   H1
CONECT      C3     3 C1   N8   C7
CONECT      N8     2 C3   C15
CONECT      C15    3 N8   N20  N19
CONECT      N20    3 C15 H201 H202
CONECT      N19    2 C15  C13
CONECT      C13    3 N19  C7   H13
CONECT      C7     3 C3   C13  C14
CONECT      C14    4 C7   C16 H142 H141
CONECT      C16    4 C14  C10 H162 H161
CONECT      C10    4 C4   C16 H102 H101
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H1     1 N9
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT      H13    1 C13
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H102    1 C10
CONECT     H101    1 C10
END   
HET    T28             33
HETNAM     T28 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohept
HETNAM   2 T28 a[1,2-b]indol-2-amine
FORMUL      T28    C15 H13 Br1 N4

RESIDUE   T29     68
CONECT      N1A    2 C1   HN1
CONECT      N1B    3 C1  HN11 HN12
CONECT      C1     3 N1A  N1B  S2
CONECT      S2     2 C1   C3
CONECT      C3     4 S2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   B    N7   H6
CONECT      B      3 C6   O1A  O1B
CONECT      O1A    2 B   HO1A
CONECT      O1B    2 B   HO1B
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O8   C9
CONECT      O8     1 C8
CONECT      C9     4 C8   C9A  N10  H9
CONECT      C9A    4 C9   C9B H9A1 H9A2
CONECT      C9B    4 C9A  C9C H9B1 H9B2
CONECT      C9C    4 C9B  N10 H9C1 H9C2
CONECT      N10    3 C9   C9C  C11
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    4 C11  C13  N14  H12
CONECT      C13    4 C12  C21 H131 H132
CONECT      C21    3 C13  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N14    3 C12  C15  HN4
CONECT      C15    3 N14  O15  C16
CONECT      O15    1 C15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      HN1    1 N1A
CONECT     HN11    1 N1B
CONECT     HN12    1 N1B
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT     HO1A    1 O1A
CONECT     HO1B    1 O1B
CONECT      HN7    1 N7
CONECT      H9     1 C9
CONECT     H9A1    1 C9A
CONECT     H9A2    1 C9A
CONECT     H9B1    1 C9B
CONECT     H9B2    1 C9B
CONECT     H9C1    1 C9C
CONECT     H9C2    1 C9C
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN4    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    T29             68
HETNAM     T29 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
FORMUL      T29    C22 H34 B1 N5 O5 S1

RESIDUE   T2A     50
CONECT      N1     3 C6   N2   C9
CONECT      C5     3 C6   N4   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   N8   C16
CONECT      C10    3 C15  C9   C11
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C10  C14  H15
CONECT      C20    3 C21  C19  O28
CONECT      C21    3 C20  C22  O26
CONECT      C22    3 C21  C23  O24
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   N17
CONECT      N4     2 C5   C3
CONECT      N8     2 C7   C9
CONECT      C9     3 N1   C10  N8
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      C14    3 C13  C15  H14
CONECT      C16    4 C7   H16 H16A H16B
CONECT      N17    3 C3   C18 HN17
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  H25 H25A H25B
CONECT      O26    2 C21  C27
CONECT      C27    4 O26  H27 H27A H27B
CONECT      O28    2 C20  C29
CONECT      C29    4 O28  H29 H29A H29B
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    T2A             50
HETNAM     T2A 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1
HETNAM   2 T2A -f][1,2,4]triazin-2-amine
FORMUL      T2A    C21 H21 N5 O3

RESIDUE   T2D     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   S8   C11
CONECT      S8     4 N7   N9   O13  O14
CONECT      N9     3 S8   C10  H9
CONECT      C10    3 N9   C11  O12
CONECT      C11    4 N7   C10 H111 H112
CONECT      O12    1 C10
CONECT      O13    1 S8
CONECT      O14    1 S8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 N9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    T2D             22
HETNAM     T2D 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
FORMUL      T2D    C8 H8 N2 O3 S1

RESIDUE   T2M     25
CONECT      C1     4 N2   H11  H12  H13
CONECT      N2     3 C1   N3   C11
CONECT      N3     3 N2   C4   HN3
CONECT      C4     3 N3   O5   O6
CONECT      O5     1 C4
CONECT      O6     2 C4   C7
CONECT      C7     4 O6   C8   C9   C10
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C7  H101 H102 H103
CONECT      C11    2 N2   N12
CONECT      N12    1 C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HN3    1 N3
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    T2M             25
HETNAM     T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
FORMUL      T2M    C7 H13 N3 O2

RESIDUE   T2P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T2P             50
HETNAM     T2P 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T2P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T2P N PHOSPHATE
FORMUL      T2P    C13 H21 N4 O11 P1

RESIDUE   T2S     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  S2P  O5'
CONECT      S1P    1 P
CONECT      S2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
CONECT     HOP2    1 S2P
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    T2S             36
HETNAM     T2S THYMIDINE-5'-DITHIOPHOSPHORATE
FORMUL      T2S    C10 H15 N2 O6 P1 S2

RESIDUE   T2T     80
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      C4     3 N3   C5   O4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C6   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C5A
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4X  H5' H5''
CONECT      C4X    4 C5'  O4X  C3X  H4X
CONECT      O4X    2 C4X  C1X
CONECT      C1X    4 O4X  N1B  C2X  H1X
CONECT      N1B    3 C1X  C6B  C2B
CONECT      C6B    3 N1B  C5B  H6B
CONECT      C2B    3 N1B  O2B  N3B
CONECT      O2B    1 C2B
CONECT      N3B    3 C2B  C4B  H3B
CONECT      C4B    3 N3B  O4B  C5B
CONECT      O4B    1 C4B
CONECT      C5B    3 C6B  C4B  CAB
CONECT      CAB    4 C5B HAB1 HAB2 HAB3
CONECT      C2X    4 C1X  C3X H2X1 H2X2
CONECT      C3X    4 C4X  C2X  CH2  H3X
CONECT      CH2    4 C3X  CP  HH21 HH22
CONECT      CP     4 CH2  C2P  CX   H1P
CONECT      C2P    4 CP  H2P1 H2P2 H2P3
CONECT      CX     3 CP   OX   N5X
CONECT      OX     1 CX
CONECT      N5X    3 CX   C5X  H5X
CONECT      C5X    4 N5X  C4' H5X1 H5X2
CONECT      C4'    4 C5X  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CH3
CONECT      CH3    4 O2' HH31 HH32 HH33
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4X    1 C4X
CONECT      H1X    1 C1X
CONECT      H6B    1 C6B
CONECT      H3B    1 N3B
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     H2X1    1 C2X
CONECT     H2X2    1 C2X
CONECT      H3X    1 C3X
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT      H1P    1 CP
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
CONECT     H2P3    1 C2P
CONECT      H5X    1 N5X
CONECT     H5X1    1 C5X
CONECT     H5X2    1 C5X
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    T2T             80
HETNAM     T2T [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METH
HETNAM   2 T2T OXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL
HETNAM   3 T2T )TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPY
HETNAM   4 T2T L]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)
HETNAM   5 T2T TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      T2T    C25 H36 N5 O13 P1

RESIDUE    T3     35
CONECT      C1     3 C3   C11  C13
CONECT      C2     3 C4   C12  O2
CONECT      C3     3 C1   C5   HC3
CONECT      C4     3 C2   C6   HC4
CONECT      C5     3 C3   C7   I1
CONECT      C6     3 C4   C8   I2
CONECT      C7     3 C5   C9   O2
CONECT      C8     3 C6   C10  O1
CONECT      C9     3 C7   C11  I3
CONECT      C10    3 C8   C12 HC10
CONECT      C11    3 C1   C9  HC11
CONECT      C12    3 C2   C10 HC12
CONECT      C13    4 C1   C15 H131 H132
CONECT      C15    4 C13  C17  N1  HC15
CONECT      C17    3 C15  O3   O4
CONECT      I1     1 C5
CONECT      I2     1 C6
CONECT      I3     1 C9
CONECT      N1     3 C15 HN11 HN12
CONECT      O1     2 C8   HO1
CONECT      O2     2 C2   C7
CONECT      O3     2 C17  HO3
CONECT      O4     1 C17
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT     HC10    1 C10
CONECT     HC11    1 C11
CONECT     HC12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HC15    1 C15
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    T3              35
HETSYN     T3  T3; THYROID HORMONE; LIOTHYRONINE
HETNAM     T3  3,5,3'TRIIODOTHYRONINE
FORMUL      T3     C15 H12 I3 N1 O4

RESIDUE   T30     48
CONECT      F21    1 C18
CONECT      C18    3 F21  C14  C13
CONECT      C14    3 C18  C9   H14
CONECT      C9     3 C14  C3   H9
CONECT      C13    3 C18  C8   H13
CONECT      C8     3 C13  C3   H8
CONECT      C3     3 C9   C8   C1
CONECT      C1     4 C3   C4   C5   C2
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C2     3 C1   N6   N7
CONECT      N6     3 C2   C11  C10
CONECT      C11    4 N6   C16  C17  H11
CONECT      C16    4 C11  H16 H16A H16B
CONECT      C17    4 C11  H17 H17A H17B
CONECT      N7     2 C2   N12
CONECT      N12    2 N7   C10
CONECT      C10    3 N6   N12  C15
CONECT      C15    3 C10  C19  C20
CONECT      C19    3 C15  C22  H19
CONECT      C22    3 C19  C24  H22
CONECT      C20    3 C15  C23  H20
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C22  C23  O25
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  F29  F27  F28
CONECT      F29    1 C26
CONECT      F27    1 C26
CONECT      F28    1 C26
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H23    1 C23
END   
HET    T30             48
HETNAM     T30 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[
HETNAM   2 T30 4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
FORMUL      T30    C21 H19 F4 N3 O1

RESIDUE   T31     34
CONECT      O3P    1 P
CONECT      P      4 O3P  S    O1P  O5'
CONECT      S      2 P    HS
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HS     1 S
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    T31             34
HETNAM     T31 THYMIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      T31    C9 H13 N2 O8 P1 S1

RESIDUE   T32     41
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C'   H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   C'   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C'     4 C4'  C1'  CM'  H'
CONECT      CM'    4 C'  HM'1 HM'2 HM'3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H'     1 C'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
END   
HET    T32             41
HETNAM     T32 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T32    C12 H19 N2 O7 P1

RESIDUE   T33     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   I3   C4
CONECT      I3     1 C3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C1'
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8  HN81 HN82
CONECT      C9     3 C8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      C1'    3 O4   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  I3'  C4'
CONECT      I3'    1 C3'
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    2 C4' HO'4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO1    1 O10
CONECT      H2'    1 C2'
CONECT     HO'4    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    T33             35
HETNAM     T33 3,3'-DEIODO-THYROXINE
FORMUL      T33    C15 H13 I2 N1 O4

RESIDUE   T36     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 C4
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
END   
HET    T36             35
HETNAM     T36 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T36    C10 H15 N2 O7 P1

RESIDUE   T37     37
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  N3'  C2'  H3'
CONECT      N3'    3 C3' HN31 HN32
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5A  C6
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     3 N1   C5   H6
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
END   
HET    T37             37
HETNAM     T37 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T37    C10 H16 N3 O7 P1

RESIDUE   T38     47
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  OC' HA'1 HA'2
CONECT      CB'    4 OC'  CD' HB'1 HB'2
CONECT      OC'    2 CA'  CB'
CONECT      CD'    4 CB' HD'1 HD'2 HD'3
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    T38             47
HETNAM     T38 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T38    C13 H21 N2 O10 P1

RESIDUE   T39     47
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H7
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HCA2 HCA1
CONECT      CD'    4 OC' HCD1 HCD2 HCD3
CONECT      CB'    4 CA'  OC' HCB1 HCB2
CONECT      OC'    2 CD'  CB'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H7     1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H6     1 C6
CONECT     HCA2    1 CA'
CONECT     HCA1    1 CA'
CONECT     HCD1    1 CD'
CONECT     HCD2    1 CD'
CONECT     HCD3    1 CD'
CONECT     HCB1    1 CB'
CONECT     HCB2    1 CB'
xxCONECT     HOP3    1 OP3
END   
HET    T39             47
HETNAM     T39 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T39    C13 H21 N2 O10 P1

RESIDUE   T3A     32
CONECT      S1     4 O1   O2   O3   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     2 S1   HO3
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     3 C3   C4   HN1
CONECT      C4     4 N1   C5   C6   C7
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   HO5
CONECT      C6     4 C4   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 C4   O7   H71  H72
CONECT      O7     2 C7   HO7
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO7    1 O7
END   
HET    T3A             32
HETNAM     T3A N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC AC
HETNAM   2 T3A ID
FORMUL      T3A    C7 H17 N1 O6 S1

RESIDUE   T3C     54
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  H02
CONECT      C03    3 N02  N04  S30
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05 H061 H062 H063
CONECT      C07    3 C05  C08  S30
CONECT      C08    3 C07  N09  C27
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N25
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  C24
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  C24
CONECT      N17    3 C16  C18  C23
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  H21
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 N17  C22 H231 H232
CONECT      C24    3 C12  C16  H24
CONECT      N25    2 C10  C26
CONECT      C26    3 N25  C27  H26
CONECT      C27    3 C08  C26  C28
CONECT      C28    2 C27  N29
CONECT      N29    1 C28
CONECT      S30    2 C03  C07
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H26    1 C26
END   
HET    T3C             54
HETNAM     T3C 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(m
HETNAM   2 T3C ethylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
FORMUL      T3C    C21 H24 N8 S1

RESIDUE   T3E     42
CONECT      C7A    4 N6A H7A1 H7A2 H7A3
CONECT      N6A    3 C7A  C3A  H6A
CONECT      C3A    3 N6A  N2A  S4A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C8A  C5A
CONECT      C8A    4 C1A H8A1 H8A2 H8A3
CONECT      C5A    3 C1A  C4   S4A
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N7   N1
CONECT      N7     3 C2   C1B  H7
CONECT      C1B    3 N7   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  S7B  C4B
CONECT      S7B    4 C3B  O8B  N9B  O1B
CONECT      O8B    1 S7B
CONECT      N9B    3 S7B H9B1 H9B2
CONECT      O1B    1 S7B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C4   C6   C8
CONECT      C8     2 C5   N9
CONECT      N9     1 C8
CONECT      S4A    2 C3A  C5A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      H6A    1 N6A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT      H7     1 N7
CONECT      H2B    1 C2B
CONECT      H6B    1 C6B
CONECT      H4B    1 C4B
CONECT     H9B1    1 N9B
CONECT     H9B2    1 N9B
CONECT      H5B    1 C5B
CONECT      H6     1 C6
END   
HET    T3E             42
HETNAM     T3E 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-y
HETNAM   2 T3E l]pyrimidin-2-yl]amino]benzenesulfonamide
FORMUL      T3E    C16 H15 N7 O2 S2

RESIDUE   T3F     62
CONECT      O2B    2 PB  HO2B
CONECT      PB     4 O2B  O1B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O3B    2 PB   C1Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H1Q
CONECT      O5Q    2 C1Q  C5Q
CONECT      C5Q    4 O5Q  C6Q  C4Q  H5Q
CONECT      C6Q    4 C5Q  H6Q H6QA H6QB
CONECT      C2Q    4 C1Q  O2Q  C3Q  H2Q
CONECT      O2Q    2 C2Q HO2Q
CONECT      C3Q    4 C2Q  N3Q  C4Q  H3Q
CONECT      N3Q    3 C3Q HN3Q HN3A
CONECT      C4Q    4 C5Q  C3Q  O4Q  H4Q
CONECT      O4Q    2 C4Q HO4Q
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
xxCONECT     HO2B    1 O2B
CONECT      H1Q    1 C1Q
CONECT      H5Q    1 C5Q
CONECT      H6Q    1 C6Q
CONECT     H6QA    1 C6Q
CONECT     H6QB    1 C6Q
CONECT      H2Q    1 C2Q
CONECT     HO2Q    1 O2Q
CONECT      H3Q    1 C3Q
CONECT     HN3Q    1 N3Q
CONECT     HN3A    1 N3Q
CONECT      H4Q    1 C4Q
CONECT     HO4Q    1 O4Q
xxCONECT     HO1A    1 O1A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
END   
HET    T3F             62
HETSYN     T3F thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogal
HETSYN   2 T3F actose
HETNAM     T3F (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][
HETNAM   2 T3F hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyr
HETNAM   3 T3F imidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen ph
HETNAM   4 T3F osphate
FORMUL      T3F    C16 H27 N3 O14 P2

RESIDUE   T3M     47
CONECT      O26    2 C24  H26
CONECT      C24    3 O26  O25  C23
CONECT      O25    1 C24
CONECT      C23    3 C24  C22  C27
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C27    3 C23  C28  H27
CONECT      C28    3 C27  C20  H28
CONECT      C20    3 C21  C28  C19
CONECT      C19    3 C20  N14  C17
CONECT      N14    2 C19  C13
CONECT      C17    3 C19  N18  N16
CONECT      N18    3 C17 H181 H182
CONECT      N16    2 C17  C15
CONECT      C15    3 N16  C13  H15
CONECT      C13    3 N14  C15  C12
CONECT      C12    3 C13  C4   C11
CONECT      C4     3 C12  C3   H4
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C11  O9   C5
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT      C5     3 C8   O6   C3
CONECT      O6     2 C5   C7
CONECT      C7     4 O6  H71C H72C H73C
CONECT      C3     3 C4   C5   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2  H11C H12C H13C
CONECT      H26    1 O26
CONECT      H22    1 C22
CONECT      H27    1 C27
CONECT      H21    1 C21
CONECT      H28    1 C28
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT      H15    1 C15
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    T3M             47
HETNAM     T3M 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzo
HETNAM   2 T3M ic acid
FORMUL      T3M    C20 H19 N3 O5

RESIDUE   T3O     41
CONECT      CAN    4 CAD  CAP HAN1 HAN2
CONECT      CAD    4 CAN  CAI  CAB  HAD
CONECT      CAI    3 CAD  CAL  CAO
CONECT      CAL    4 CAI HAL1 HAL2 HAL3
CONECT      CAO    3 CAI  CAM  HAO
CONECT      CAM    4 CAO  CAP HAM1 HAM2
CONECT      CAP    4 CAN  CAM  CAK  HAP
CONECT      CAK    4 CAP  CAF  CAQ  OAR
CONECT      CAF    4 CAK HAF1 HAF2 HAF3
CONECT      CAQ    4 CAK HAQ1 HAQ2 HAQ3
CONECT      OAR    2 CAK  CAB
CONECT      CAB    4 CAD  OAR  CAA  HAB
CONECT      CAA    3 CAB  CAC  CAE
CONECT      CAC    3 CAA  CAH  HAC
CONECT      CAH    3 CAC  CAJ  HAH
CONECT      CAJ    3 CAH  OAS  CAG
CONECT      OAS    2 CAJ HOAS
CONECT      CAG    3 CAJ  CAE  HAG
CONECT      CAE    3 CAA  CAG  HAE
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAD    1 CAD
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAL3    1 CAL
CONECT      HAO    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAP    1 CAP
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT     HOAS    1 OAS
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
END   
HET    T3O             41
HETNAM     T3O 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-
HETNAM   2 T3O EN-2-YL]PHENOL
FORMUL      T3O    C17 H22 O2

RESIDUE   T3P     36
CONECT      P      4 OP1  OP2  OP3  O3'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    T3P             36
HETSYN     T3P ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
HETNAM     T3P THYMIDINE-3'-PHOSPHATE
FORMUL      T3P    C10 H15 N2 O8 P1

RESIDUE   T3Q     62
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1Q
CONECT      O4Q    2 C4Q HO4Q
CONECT      C4Q    4 O4Q  C5Q  C3Q  H4Q
CONECT      C5Q    4 C4Q  O5Q  C6Q  H5Q
CONECT      O5Q    2 C5Q  C1Q
CONECT      C6Q    4 C5Q  H6Q H6QA H6QB
CONECT      C3Q    4 C4Q  N3Q  C2Q  H3Q
CONECT      N3Q    3 C3Q HN3Q HN3A
CONECT      C2Q    4 C3Q  O2Q  C1Q  H2Q
CONECT      O2Q    2 C2Q HO2Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H1Q
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
CONECT     HO4Q    1 O4Q
CONECT      H4Q    1 C4Q
CONECT      H5Q    1 C5Q
CONECT      H6Q    1 C6Q
CONECT     H6QA    1 C6Q
CONECT     H6QB    1 C6Q
CONECT      H3Q    1 C3Q
CONECT     HN3Q    1 N3Q
CONECT     HN3A    1 N3Q
CONECT      H2Q    1 C2Q
CONECT     HO2Q    1 O2Q
CONECT      H1Q    1 C1Q
END   
HET    T3Q             62
HETSYN     T3Q thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglu
HETSYN   2 T3Q cose
HETNAM     T3Q [(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]
HETNAM   2 T3Q [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopy
HETNAM   3 T3Q rimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen p
HETNAM   4 T3Q hosphate
FORMUL      T3Q    C16 H27 N3 O14 P2

RESIDUE   T3S     45
CONECT      C21    4 C22  N26  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  N26  H25 H25A
CONECT      N26    3 C21  C25  C5'
CONECT      C5'    4 N26  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      HN3    1 N3
END   
HET    T3S             45
HETNAM     T3S 5'-deoxy-5'-piperidin-1-ylthymidine
FORMUL      T3S    C15 H23 N3 O4

RESIDUE   T3Y     72
CONECT      O3     2 S1   HO3
CONECT      S1     4 O3   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     3 S1   C24  C2
CONECT      C24    3 C1   C23  H24
CONECT      C23    3 C24  C22  C25
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C25  C4
CONECT      C25    3 C23  C3   O13
CONECT      O13    2 C25 HO13
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C28
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   S2   C8
CONECT      S2     4 C7   O4   O5   O6
CONECT      O4     1 S2
CONECT      O5     2 S2   HO5
CONECT      O6     1 S2
CONECT      C8     3 C7   C9   H8
CONECT      C28    3 C5   O16  C9
CONECT      O16    2 C28 HO16
CONECT      C9     3 C8   C28  C10
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  C27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S3   C14
CONECT      S3     4 C13  O7   O8   O9
CONECT      O7     1 S3
CONECT      O8     2 S3   HO8
CONECT      O9     1 S3
CONECT      C14    3 C13  C15  H14
CONECT      C27    3 C11  O15  C15
CONECT      O15    2 C27 HO15
CONECT      C15    3 C14  C27  C16
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C26
CONECT      C18    3 C17  C19  H18
CONECT      C26    3 C17  O14  C21
CONECT      O14    2 C26 HO14
CONECT      C21    3 C22  C26  C20
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  S4
CONECT      S4     4 C19  O11  O10  O12
CONECT      O11    1 S4
CONECT      O10    2 S4  HO10
CONECT      O12    1 S4
CONECT      HO3    1 O3
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H2     1 C2
CONECT     HO13    1 O13
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      HO5    1 O5
CONECT      H8     1 C8
CONECT     HO16    1 O16
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      HO8    1 O8
CONECT      H14    1 C14
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     HO14    1 O14
CONECT      H20    1 C20
CONECT     HO10    1 O10
END   
HET    T3Y             72
HETSYN     T3Y 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-t
HETSYN   2 T3Y etrol
HETNAM     T3Y 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13
HETNAM   2 T3Y ~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),
HETNAM   3 T3Y 16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
FORMUL      T3Y    C28 H24 O16 S4

RESIDUE   T41     40
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2'  C6'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HA
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      C6'    4 O2'  H11  H12  H13
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H11    1 C6'
CONECT      H12    1 C6'
CONECT      H13    1 C6'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
END   
HET    T41             40
HETNAM     T41 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONO
HETNAM   2 T41 PHOSPHATE
FORMUL      T41    C11 H17 N2 O9 P1

RESIDUE   T42     81
CONECT      C10    3 O10  C11  N9
CONECT      O10    1 C10
CONECT      C11    4 C10  C12  N13  H11
CONECT      C12    4 C11  C21  C31  H12
CONECT      N13    3 C11  C14  HN3
CONECT      C14    4 N13  O14  N41  H14
CONECT      O14    2 C14  HO4
CONECT      C21    3 C12  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C31    3 C12  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      N41    3 C14  C42  C46
CONECT      C42    4 N41  C43 H421 H422
CONECT      C43    4 C42  O44 H431 H432
CONECT      O44    2 C43  C45
CONECT      C45    4 O44  C46 H451 H452
CONECT      C46    4 N41  C45 H461 H462
CONECT      O7     1 C7
CONECT      C7     3 O7   C8   N6
CONECT      C8     3 C7   C8A  N9
CONECT      C8A    3 C8   C8B  HA8
CONECT      C8B    3 C8A  C8C  HB8
CONECT      C8C    3 C8B  N9   HC8
CONECT      N9     3 C10  C8   C8C
CONECT      C1     4 O2  H11A H12A  H13
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21 H22A
CONECT      C3     4 C2   C4   H31 H32A
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   B    N6   H5
CONECT      B      3 C5   O1A  O1B
CONECT      O1A    2 B    HOA
CONECT      O1B    2 B    HOB
CONECT      N6     3 C7   C5   HN6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N13
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT      HA8    1 C8A
CONECT      HB8    1 C8B
CONECT      HC8    1 C8C
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      HOA    1 O1A
CONECT      HOB    1 O1B
CONECT      HN6    1 N6
END   
HET    T42             81
HETNAM     T42 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
FORMUL      T42    C30 H39 B1 N4 O7

RESIDUE   T44     35
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   I3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   C9   N8   H8
CONECT      C9     3 C8   O9   O10
CONECT      C1'    3 C2'  C6'  O4
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  I3'
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C5'    3 C4'  C6'  I5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N8     3 C8  HN81 HN82
CONECT      O4     2 C4   C1'
CONECT      O4'    2 C4' HO4'
CONECT      O9     1 C9
CONECT      O10    2 C9   HO1
CONECT      I3     1 C3
CONECT      I3'    1 C3'
CONECT      I5     1 C5
CONECT      I5'    1 C5'
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT     HO4'    1 O4'
CONECT      HO1    1 O10
END   
HET    T44             35
HETNAM     T44 3,5,3',5'-TETRAIODO-L-THYRONINE
FORMUL      T44    C15 H11 I4 N1 O4

RESIDUE   T45     14
CONECT      O1     1 C3
CONECT      C3     3 O1   O    C2
CONECT      O      2 C3   C4
CONECT      C4     4 O   H4C1 H4C2 H4C3
CONECT      C2     3 C3   N3   C1
CONECT      N3     2 C2   N2
CONECT      N2     3 N3   N1   H2
CONECT      N1     2 N2   C1
CONECT      C1     3 C2   N1   H1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT      H1     1 C1
CONECT      H2     1 N2
END   
HET    T45             14
HETNAM     T45 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE
FORMUL      T45    C4 H5 N3 O2

RESIDUE   T48     39
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C    H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   C    H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C      4 C4'  C1'  O    H
CONECT      C6     3 N1   C5   H6
CONECT      O      2 C    HB
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H      1 C
CONECT      H6     1 C6
CONECT      HB     1 O
END   
HET    T48             39
HETNAM     T48 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
FORMUL      T48    C11 H17 N2 O8 P1

RESIDUE   T49     36
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  S    H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  N1   S    H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      S      2 C4'  C1'
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
END   
HET    T49             36
HETNAM     T49 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
FORMUL      T49    C10 H15 N2 O7 P1 S1

RESIDUE   T4A     30
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   I3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   I5
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     3 C7   O8   O9
CONECT      C1'    3 C6'  C2'  O4
CONECT      C6'    3 C1'  C5' H6'1
CONECT      C5'    3 C6'  C4'  I5'
CONECT      C4'    3 C5'  C3'  O4'
CONECT      C3'    3 C4'  C2'  I3'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      I3     1 C3
CONECT      I5     1 C5
CONECT      I5'    1 C5'
CONECT      I3'    1 C3'
CONECT      O8     1 C8
CONECT      O9     2 C8  HO91
CONECT      O4     2 C4   C1'
CONECT      O4'    2 C4' H4'O
CONECT      H21    1 C2
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H6'1    1 C6'
CONECT     H2'1    1 C2'
CONECT     HO91    1 O9
CONECT     H4'O    1 O4'
END   
HET    T4A             30
HETNAM     T4A 3,3',5,5'-TETRAIODOTHYROACETIC ACID
FORMUL      T4A    C14 H8 I4 O4

RESIDUE   T4B     62
CONECT      C1     3 C    C5   H1
CONECT      C2     3 C3   C14  C6
CONECT      C3     3 C2   C11  H3
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C    H8
CONECT      C9     4 C10  O2   H91  H92
CONECT      C10    3 C9   O    O1
CONECT      C11    3 C3   C12  O2
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C2   C13  H14
CONECT      C15    4 C21 H151 H152 H153
CONECT      C16    3 C19  C30  C17
CONECT      C19    3 C16  C20  C18
CONECT      C20    3 C19  C21  N
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C17  C28  H22
CONECT      C24    3 C23  C25  H24
CONECT      C27    3 C4   C18  C23
CONECT      C30    3 C16  C29  H30
CONECT      C      3 C1   C8   H
CONECT      C4     3 C27  C26  H4
CONECT      C5     3 C1   C6   N
CONECT      C6     3 C2   C7   C5
CONECT      O      2 C10  HO
CONECT      O1     1 C10
CONECT      O2     2 C9   C11
CONECT      C17    3 C16  C22  H17
CONECT      N      3 C20  C5   N1
CONECT      N1     2 N    C18
CONECT      C18    3 C19  C27  N1
CONECT      C23    3 C24  C27  H23
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C4   C25  H26
CONECT      C28    3 C22  C29  H28
CONECT      C29    3 C30  C28  H29
CONECT      HO     1 O
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H1     1 C1
CONECT      H      1 C
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    T4B             62
HETNAM     T4B ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLY
HETNAM   2 T4B L)OXY)ACETIC ACID
FORMUL      T4B    C31 H26 N2 O3

RESIDUE   T4E     32
CONECT      N2     2 N1   C3
CONECT      N1     2 N2   C6
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   N4   C13
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N3
CONECT      C10    3 C11  C9   O1
CONECT      C11    3 C10  C12  H1
CONECT      C12    3 C11  C7   H2
CONECT      C7     3 C6   C12  C8
CONECT      C8     3 C7   C9   H3
CONECT      C9     3 C10  C8   CL1
CONECT      C16    3 C17  C15  H4
CONECT      C17    3 C16  C18  H5
CONECT      C18    3 C17  C13  H6
CONECT      C13    3 C5   C18  C14
CONECT      C14    3 C13  C15  H7
CONECT      C15    3 C16  C14  H8
CONECT      N3     3 C3   H9   H10
CONECT      CL1    1 C9
CONECT      O1     2 C10  H11
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C8
CONECT      H4     1 C16
CONECT      H5     1 C17
CONECT      H6     1 C18
CONECT      H7     1 C14
CONECT      H8     1 C15
CONECT      H9     1 N3
CONECT      H10    1 N3
CONECT      H11    1 O1
END   
HET    T4E             32
HETNAM     T4E 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
FORMUL      T4E    C15 H11 Cl1 N4 O1

RESIDUE   T4G     36
CONECT      N2     2 N1   C3
CONECT      N1     2 N2   C6
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C6   N4   C14
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N3
CONECT      N5     2 C10  C9
CONECT      C10    3 N5   C11  C12
CONECT      C11    3 C10  C7   H1
CONECT      C7     3 C6   C11  C8
CONECT      C8     3 C7   C9   H2
CONECT      C9     3 N5   C8   C13
CONECT      C17    3 C18  C16  H3
CONECT      C18    3 C17  C19  H4
CONECT      C19    3 C18  C14  H5
CONECT      C14    3 C5   C19  C15
CONECT      C15    3 C14  C16  H6
CONECT      C16    3 C17  C15  H7
CONECT      N3     3 C3   H8   H9
CONECT      C13    4 C9   H10  H11  H12
CONECT      C12    4 C10  H13  H14  H15
CONECT      H1     1 C11
CONECT      H2     1 C8
CONECT      H3     1 C17
CONECT      H4     1 C18
CONECT      H5     1 C19
CONECT      H6     1 C15
CONECT      H7     1 C16
CONECT      H8     1 N3
CONECT      H9     1 N3
CONECT      H10    1 C13
CONECT      H11    1 C13
CONECT      H12    1 C13
CONECT      H13    1 C12
CONECT      H14    1 C12
CONECT      H15    1 C12
END   
HET    T4G             36
HETNAM     T4G 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-a
HETNAM   2 T4G mine
FORMUL      T4G    C16 H15 N5

RESIDUE   T4K     85
CONECT      N1L    2 C2L  C6L
CONECT      C2L    3 N1L  C2A  C3L
CONECT      C2A    4 C2L H2A1 H2A2 H2A3
CONECT      C3L    3 C2L  O3L  C4L
CONECT      O3L    2 C3L HO3L
CONECT      C4L    3 C3L  C4A  C5L
CONECT      C4A    3 C4L  N4A H4A1
CONECT      C5L    3 C4L  C6L  C5B
CONECT      C6L    3 N1L  C5L  H6L
CONECT      C5B    4 C5L  OP4 H5B1 H5B2
CONECT      OP4    2 C5B  PL
CONECT      PL     4 OP4  OP1  OP2  OP3
CONECT      OP1    1 PL
CONECT      OP2    2 PL  HOP2
CONECT      OP3    2 PL  HOP3
CONECT      C1G    4 C2G  O5G  O1G  H1G
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G HO2G
CONECT      C3G    4 C2G  O3G  C4G  H3G
CONECT      O3G    2 C3G HO3G
CONECT      C4G    4 C3G  N4A  C5G  H4G
CONECT      N4A    2 C4A  C4G
CONECT      C5G    4 C4G  C6G  O5G  H5G
CONECT      C6G    4 C5G H6G1 H6G2 H6G3
CONECT      O5G    2 C1G  C5G
CONECT      P2     4 O3P  O4P  OPP  O1G
CONECT      O3P    2 P2  HO3P
CONECT      O4P    1 P2
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5     2 P    C5
CONECT      C5     4 O5   C4   H51  H52
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   C1
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 O4   C2   N11  H1
CONECT      N11    3 C1   C61  C21
CONECT      C61    3 N11  C51  H61
CONECT      C51    3 C61  C5A  C41
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 HN31
CONECT      C41    3 C51  N31  O41
CONECT      O41    1 C41
CONECT      O1G    2 C1G  P2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     HO3L    1 O3L
CONECT     H4A1    1 C4A
CONECT      H6L    1 C6L
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H1G    1 C1G
CONECT      H2G    1 C2G
CONECT     HO2G    1 O2G
CONECT      H3G    1 C3G
CONECT     HO3G    1 O3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT     H6G1    1 C6G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H1     1 C1
CONECT      H61    1 C61
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT     HN31    1 N31
END   
HET    T4K             85
HETNAM     T4K (2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-
HETNAM   2 T4K 5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-ME
HETNAM   3 T4K THYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5
HETNAM   4 T4K -METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHY
HETNAM   5 T4K DROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
FORMUL      T4K    C24 H35 N4 O19 P3

RESIDUE   T4P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T4P             50
HETNAM     T4P 3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T4P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T4P N PHOSPHATE
FORMUL      T4P    C13 H21 N4 O11 P1

RESIDUE   T4S     36
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   SE   C5
CONECT      SE     2 C4   HSE
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HSE    1 SE
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    T4S             36
HETNAM     T4S 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 T4S -4-HYDROSELENO-5-METHYLPYRIMIDIN-2(1H)-ONE
FORMUL      T4S    C10 H15 N2 O7 P1 Se1

RESIDUE   T50     41
CONECT      N1     3 C2   C8   C10
CONECT      C2     3 N1   N3   C17
CONECT      N3     2 C2   C9
CONECT      C4     3 C5   C9   C4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N1   C7   C9
CONECT      C9     3 N3   C4   C8
CONECT      C17    3 C2   C18  C22
CONECT      C18    3 C17  C19  F1
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  F2
CONECT      F1     1 C18
CONECT      F2     1 C22
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  F3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  F4
CONECT      F3     1 C12
CONECT      F4     1 C16
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
END   
HET    T50             41
HETNAM     T50 1-(2,6-DIFLUOROBENZYL)-2-(2,6-DIFLUOROPHENYL)-4-METHYL-
HETNAM   2 T50 1H-BENZIMIDAZOLE
FORMUL      T50    C21 H14 F4 N2

RESIDUE   T55     32
CONECT      CAD    4 CAE HAD1 HAD2 HAD3
CONECT      CAE    4 CAD  CAG  CAF  HAE
CONECT      CAG    4 CAE  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAI HAH1 HAH2
CONECT      CAI    4 CAH  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  C   HAL1 HAL2
CONECT      CAF    4 CAE HAF1 HAF2 HAF3
CONECT      C      3 CAL  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAE    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
END   
HET    T55             32
HETNAM     T55 8-METHYLNONANOIC ACID
FORMUL      T55    C10 H20 O2

RESIDUE   T5A     85
CONECT      N1B    3 C6B  C2B  C1E
CONECT      C6B    3 N1B  C5B  HB6
CONECT      C2B    3 N1B  O2B  N3B
CONECT      O2B    1 C2B
CONECT      N3B    3 C2B  C4B  HN3
CONECT      C4B    3 N3B  O4B  C5B
CONECT      O4B    1 C4B
CONECT      C5B    3 C6B  C4B  C7B
CONECT      C7B    4 C5B HB71 HB72 HB73
CONECT      C5E    4 C4E  O5E HB51 HB52
CONECT      C4E    4 C5E  O4E  C3E  HB4
CONECT      O4E    2 C4E  C1E
CONECT      C1E    4 N1B  O4E  C2E  HB1
CONECT      C2E    4 C1E  C3E HB21 HB22
CONECT      C3E    4 C4E  C2E  O3E  HB3
CONECT      O3E    2 C3E HB'3
CONECT      PA     4 O1A  O2A  O5E  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5E    2 C5E  PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2X  O3B
CONECT      O1B    1 PB
CONECT      O2X    2 PB  HO2B
CONECT      O3B    2 PB   PC
CONECT      PC     4 O3B  O1C  O2C  O3C
CONECT      O1C    1 PC
CONECT      O2C    2 PC  HO2C
CONECT      O3C    2 PC   PD
CONECT      PD     4 O3C  O1D  O2D  O3D
CONECT      O1D    2 PD  HO1D
CONECT      O2D    1 PD
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5F
CONECT      O1E    2 PE  HO1E
CONECT      O2E    1 PE
CONECT      O5F    2 PE   C5F
CONECT      C5F    4 O5F  C4F HA51 HA52
CONECT      C4F    4 C5F  O4F  C3F  HA4
CONECT      O4F    2 C4F  C1F
CONECT      C1F    4 O4F  C2F  N9A  HA1
CONECT      C2F    4 C1F  O2F  C3F  HC2
CONECT      O2F    2 C2F  HO2
CONECT      C3F    4 C4F  C2F  O3F  HC3
CONECT      O3F    2 C3F  HA3
CONECT      N9A    3 C1F  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  HA2
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A HA61 HA62
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  HA8
CONECT      HB6    1 C6B
CONECT      HN3    1 N3B
CONECT     HB71    1 C7B
CONECT     HB72    1 C7B
CONECT     HB73    1 C7B
CONECT     HB51    1 C5E
CONECT     HB52    1 C5E
CONECT      HB4    1 C4E
CONECT      HB1    1 C1E
CONECT     HB21    1 C2E
CONECT     HB22    1 C2E
CONECT      HB3    1 C3E
CONECT     HB'3    1 O3E
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2X
xxCONECT     HO2C    1 O2C
xxCONECT     HO1D    1 O1D
xxCONECT     HO1E    1 O1E
CONECT     HA51    1 C5F
CONECT     HA52    1 C5F
CONECT      HA4    1 C4F
CONECT      HA1    1 C1F
CONECT      HC2    1 C2F
CONECT      HO2    1 O2F
CONECT      HC3    1 C3F
CONECT      HA3    1 O3F
CONECT      HA2    1 C2A
CONECT     HA61    1 N6A
CONECT     HA62    1 N6A
CONECT      HA8    1 C8A
END   
HET    T5A             85
HETNAM     T5A P1-(5'-ADENOSYL)P5-(5'-THYMIDYL)PENTAPHOSPHATE
FORMUL      T5A    C20 H30 N7 O23 P5

RESIDUE   T5C     89
CONECT      O36    1 S35
CONECT      S35    4 O36  O37  O38  C13
CONECT      O37    2 S35  H37
CONECT      O38    1 S35
CONECT      C13    4 S35  C12 H131 H132
CONECT      C12    4 C13  N1  H121 H122
CONECT      N1     3 C12  C9   C2
CONECT      C9     3 N1   C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   S39  C5
CONECT      S39    4 C6   O41  O40  O42
CONECT      O41    1 S39
CONECT      O40    2 S39  H40
CONECT      O42    1 S39
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   C3
CONECT      C3     4 C4   C11  C10  C2
CONECT      C11    4 C3  H111 H112 H113
CONECT      C10    4 C3  H101 H102 H103
CONECT      C2     3 N1   C3   C14
CONECT      C14    3 C2   C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C34  C18
CONECT      C34    4 C17 H341 H342 H343
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20 H191
CONECT      C20    3 C19  C22 H201
CONECT      C22    3 C20  C23  N21
CONECT      C23    4 C22  C31  C30  C24
CONECT      C31    4 C23 H311 H312 H313
CONECT      C30    4 C23 H301 H302 H303
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  S47  C27
CONECT      S47    4 C26  O48  O50  O49
CONECT      O48    1 S47
CONECT      O50    2 S47  H50
CONECT      O49    1 S47
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  N21
CONECT      N21    3 C22  C29  C32
CONECT      C32    4 N21  C33 H321 H322
CONECT      C33    4 C32  S43 H331 H332
CONECT      S43    4 C33  O46  O44  O45
CONECT      O46    1 S43
CONECT      O44    1 S43
CONECT      O45    2 S43  H45
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H37    1 O37
CONECT      H40    1 O40
CONECT      H45    1 O45
CONECT      H50    1 O50
END   
HET    T5C             89
HETSYN     T5C TETRASULFOCYANINE
HETNAM     T5C 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHY
HETNAM   2 T5C L)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-
HETNAM   3 T5C TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-IN
HETNAM   4 T5C DOLIUM
FORMUL      T5C    C32 H39 N2 O12 S4 1+

RESIDUE   T5E    146
CONECT      CAD    4 NCH  HDA HDAA HDAB
CONECT      CAA    4 NCE  HAA HAAA HAAB
CONECT      CAB    4 NCF  HAB HABA HABB
CONECT      CAC    4 NCG  HAC HACA HACB
CONECT      OAE    1 CBU
CONECT      OAF    1 CBV
CONECT      OAG    1 CBW
CONECT      OAH    1 CBX
CONECT      CAI    3 CBT  CBY  HAI
CONECT      CAJ    3 CBS  CBZ  HAJ
CONECT      CAK    4 CAM  CAS  HAK HAKA
CONECT      CAL    4 CAN  CAT  HAL HALA
CONECT      CAM    4 CAK  CAU  HAM HAMA
CONECT      CAN    4 CAL  CAV  HAN HANA
CONECT      CAO    4 CAQ  CAW  HAO HAOA
CONECT      CAP    4 CAR  CAX  HAP HAPA
CONECT      CAQ    4 CAO  CBO  HAQ HAQA
CONECT      CAR    4 CAP  CBP  HAR HARA
CONECT      CAS    4 CAK  NBQ  HAS HASA
CONECT      CAT    4 CAL  NBR  HAT HATA
CONECT      CAU    4 CAM  NCI  HAU HAUA
CONECT      CAV    4 CAN  NCJ  HAV HAVA
CONECT      CAW    4 CAO  NCK  HAW HAWA
CONECT      CAX    4 CAP  NCL  HAX HAXA
CONECT      CAY    4 CBG  NCE  HAY HAYA
CONECT      CAZ    4 CBH  NCE  HAZ HAZA
CONECT      CBA    4 CBI  NCF  HBA HBAA
CONECT      CBB    4 CBJ  NCF  HBB HBBA
CONECT      CBC    4 CBK  NCG  HBC HBCA
CONECT      CBD    4 CBL  NCG  HBD HBDA
CONECT      CBE    4 CBM  NCH  HBE HBEA
CONECT      CBF    4 CBN  NCH  HBF HBFA
CONECT      CBG    4 CAY  NCI  HBG HBGA
CONECT      CBH    4 CAZ  NCI  HBH HBHA
CONECT      CBI    4 CBA  NCJ  HBI HBIA
CONECT      CBJ    4 CBB  NCJ  HBJ HBJA
CONECT      CBK    4 CBC  NCK  HBK HBKA
CONECT      CBL    4 CBD  NCK  HBL HBLA
CONECT      CBM    4 CBE  NCL  HBM HBMA
CONECT      CBN    4 CBF  NCL  HBN HBNA
CONECT      CBO    4 CAQ  NCM  HBO HBOA
CONECT      CBP    4 CAR  NCN  HBP HBPA
CONECT      NBQ    3 CAS  CBS HNBQ
CONECT      NBR    3 CAT  CBT HNBR
CONECT      CBS    3 CAJ  NBQ  CCA
CONECT      CBT    3 CAI  NBR  CCB
CONECT      CBU    3 OAE  CBY  NCM
CONECT      CBV    3 OAF  CBZ  NCN
CONECT      CBW    3 OAG  CCA  NCM
CONECT      CBX    3 OAH  CCB  NCN
CONECT      CBY    3 CAI  CBU  CCC
CONECT      CBZ    3 CAJ  CBV  CCD
CONECT      CCA    3 CBS  CBW  CCC
CONECT      CCB    3 CBT  CBX  CCD
CONECT      CCC    3 CBY  CCA  CCD
CONECT      CCD    3 CBZ  CCB  CCC
CONECT      NCE    3 CAA  CAY  CAZ
CONECT      NCF    3 CAB  CBA  CBB
CONECT      NCG    3 CAC  CBC  CBD
CONECT      NCH    3 CAD  CBE  CBF
CONECT      NCI    3 CAU  CBG  CBH
CONECT      NCJ    3 CAV  CBI  CBJ
CONECT      NCK    3 CAW  CBK  CBL
CONECT      NCL    3 CAX  CBM  CBN
CONECT      NCM    3 CBO  CBU  CBW
CONECT      NCN    3 CBP  CBV  CBX
CONECT      HDA    1 CAD
CONECT     HDAA    1 CAD
CONECT     HDAB    1 CAD
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      HBN    1 CBN
CONECT     HBNA    1 CBN
CONECT      HBO    1 CBO
CONECT     HBOA    1 CBO
CONECT      HBP    1 CBP
CONECT     HBPA    1 CBP
CONECT     HNBQ    1 NBQ
CONECT     HNBR    1 NBR
END   
HET    T5E            146
HETSYN     T5E BMSG-SH2
HETNAM     T5E 2,7-bis[4-(4-methylpiperazin-1-yl)butyl]-4,9-bis{[4-(4-
HETNAM   2 T5E methylpiperazin-1-yl)butyl]amino}benzo[lmn][3,8]phenant
HETNAM   3 T5E hroline-1,3,6,8(2H,7H)-tetrone
FORMUL      T5E    C50 H80 N12 O4

RESIDUE   T5M     43
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   C19
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C17
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 N9   C16 H171 H172
CONECT      C18    3 C6   C20  H18
CONECT      C20    3 C18  C21  H20
CONECT      C19    4 C2  H191 H192 H193
CONECT      C21    3 C4   C20  O22
CONECT      O22    2 C21  H22
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H5     1 C5
CONECT      H18    1 C18
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H22    1 O22
END   
HET    T5M             43
HETNAM     T5M 2-TERT-BUTYL-4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)PH
HETNAM   2 T5M ENOL
FORMUL      T5M    C19 H21 N1 O2

RESIDUE   T5O     37
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   C7
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7     4 O5   HC7 HC7A HC7B
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HC7    1 C7
CONECT     HC7A    1 C7
CONECT     HC7B    1 C7
CONECT      HN3    1 N3
CONECT      OP1    1 P
END   
HET    T5O             37
HETSYN     T5O 5-methoxy-2'-deoxyuridine-5'-phosphate
HETNAM     T5O 2'-deoxy-5-methoxyuridine 5'-(dihydrogen phosphate)
FORMUL      T5O    C10 H15 N2 O9 P1

RESIDUE   T5P     50
CONECT      O33    2 P    H33
CONECT      P      4 O33  O31  O32  O27
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      O27    2 P    C17
CONECT      C17    4 O27  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C6   C9
CONECT      C6     3 N5   O6   N7
CONECT      O6     1 C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C8     3 C9   N1   N7
CONECT      N1     3 C2   C8   H1
CONECT      N7     3 C6   C8   C10
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    T5P             50
HETNAM     T5P 3-{2,6,8-TRIOXO-9-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 T5P L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGE
HETNAM   3 T5P N PHOSPHATE
FORMUL      T5P    C13 H21 N4 O11 P1

RESIDUE   T5S     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   SE
CONECT      SE     2 C5   CH3
CONECT      CH3    4 SE   HH3 HH3A HH3B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HH3    1 CH3
CONECT     HH3A    1 CH3
CONECT     HH3B    1 CH3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    T5S             37
HETNAM     T5S 
2'-deoxy-5-(methylselanyl)uridine 5'-phosphate
FORMUL      T5S    C10 H15 N2 O8 P1 Se1

RESIDUE   T5X     70
CONECT      O2A    2 PA  HO2A
CONECT      PA     4 O2A  O1A  O3A  O7
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O2B  O1B
CONECT      O3B    2 PB  HO3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   CX2  N3
CONECT      CX2    4 C2   CX3  CX1  OX2
CONECT      CX3    4 CX2  CX4  OX3  HX3
CONECT      CX4    4 CX3  CX5  OX4  HX4
CONECT      CX5    4 CX4  OX5 HX51 HX52
CONECT      OX5    2 CX5  PX
CONECT      PX     4 OX5  OX7  OX6  OX8
CONECT      OX7    1 PX
CONECT      OX6    2 PX  HOX6
CONECT      OX8    2 PX  HOX8
CONECT      OX4    2 CX4 HOX4
CONECT      OX3    2 CX3 HOX3
CONECT      CX1    4 CX2  OX1 HX11 HX12
CONECT      OX1    2 CX1 HOX1
CONECT      OX2    2 CX2 HOX2
CONECT      N3     3 C2   C4   C7,
CONECT      C4     3 C5   N3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C7,    4 N3   C5, H7,1 H7,2
CONECT      C5,    3 C7,  C4,  C6,
CONECT      C4,    3 C5,  N4,  N3,
CONECT      N4,    3 C4, H4,1 H4,2
CONECT      N3,    2 C4,  C2,
CONECT      C2,    3 N3,  CM2  N1,
CONECT      CM2    4 C2, HM21 HM22 HM23
CONECT      N1,    2 C2,  C6,
CONECT      C6,    3 C5,  N1,  H6,
xxCONECT     HO2A    1 O2A
xxCONECT     HO3B    1 O3B
xxCONECT     HO1B    1 O1B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HX3    1 CX3
CONECT      HX4    1 CX4
CONECT     HX51    1 CX5
CONECT     HX52    1 CX5
xxCONECT     HOX6    1 OX6
xxCONECT     HOX8    1 OX8
CONECT     HOX4    1 OX4
CONECT     HOX3    1 OX3
CONECT     HX11    1 CX1
CONECT     HX12    1 CX1
CONECT     HOX1    1 OX1
CONECT     HOX2    1 OX2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7,1    1 C7,
CONECT     H7,2    1 C7,
CONECT     H4,1    1 N4,
CONECT     H4,2    1 N4,
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6,    1 C6,
END   
HET    T5X             70
HETSYN     T5X D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
HETNAM     T5X 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[
HETNAM   2 T5X (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl
HETNAM   3 T5X -1,3-thiazol-3-ium-2-yl}-5-O-phosphono-D-xylitol
FORMUL      T5X    C17 H30 N4 O15 P3 S1 1+

RESIDUE   T66     50
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4'  CB  H5'1
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2' H1'1 H1'2
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      CB     4 C5'  CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   HZ1  HZ2
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
END   
HET    T66             50
HETNAM     T66 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
FORMUL      T66    C15 H25 N5 O5

RESIDUE   T68     40
CONECT      C1     4 N1   C2   O5   H1
CONECT      N1     3 C1   C7   HN1
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C7   C8   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      N3     2 C9   C13
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N1   N2   O7
CONECT      O7     1 C7
CONECT      C8     3 N2   O8   C9
CONECT      O8     1 C8
CONECT      C9     3 N3   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N3   C12  H13
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    T68             40
HETNAM     T68 N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranos
HETNAM   2 T68 ylamine
FORMUL      T68    C13 H17 N3 O7

RESIDUE   T6A     54
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   C10  HN6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C10    3 N6   O10  N11
CONECT      O10    1 C10
CONECT      N11    3 C10  C12  HN1
CONECT      C12    4 N11  C13  C14  H12
CONECT      C13    3 C12  ODA  ODB
CONECT      ODA    1 C13
CONECT      ODB    2 C13  H13
CONECT      C14    4 C12  O14  C15  H14
CONECT      O14    2 C14  HO4
CONECT      C15    4 C14 H151 H152 H153
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 N11
CONECT      H12    1 C12
CONECT      H13    1 ODB
CONECT      H14    1 C14
CONECT      HO4    1 O14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    T6A             54
HETSYN     T6A N-(NEBULARIN-6-YLCARBAMOYL)-L-THREONINE-5'-MONOPHOSPHAT
HETSYN   2 T6A E
HETNAM     T6A N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)CARBAMOYL]THREONINE
HETNAM   2 T6A -5'-MONOPHOSPHATE
FORMUL      T6A    C15 H21 N6 O11 P1

RESIDUE   T6C     13
CONECT      CL2    1 C2
CONECT      C2     3 CL2  C1   C3
CONECT      C1     3 C2   C6   O1
CONECT      C6     3 C1   CL6  C5
CONECT      CL6    1 C6
CONECT      O1     2 C1   H1
CONECT      C3     3 C2   C4   H2
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C6   C4   H3
CONECT      H1     1 O1
CONECT      H2     1 C3
CONECT      H3     1 C5
END   
HET    T6C             13
HETNAM     T6C 2,4,6-trichlorophenol
FORMUL      T6C    C6 H3 Cl3 O1

RESIDUE   T6E     44
CONECT      C4     3 C5   N3   NBF
CONECT      C5     3 C4   C6   CBB
CONECT      C6     3 C5   N1   S
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      NBF    3 C4  HBF1 HBF2
CONECT      C2     3 N1   N3   H2
CONECT      CBB    3 C5   CAZ  C8
CONECT      CAZ    3 CBB  CAO  CAN
CONECT      CAO    3 CAZ  CAM  HAO
CONECT      CAM    3 CAO  CAX  HAM
CONECT      CAN    3 CAZ  CAL  HAN
CONECT      CAL    3 CAN  CAX  HAL
CONECT      CAX    3 CAM  CAL  NAT
CONECT      NAT    3 CAX  CAV  HAT
CONECT      CAV    3 NAT  OAD  NAU
CONECT      OAD    1 CAV
CONECT      NAU    3 CAV  CAY  HAU
CONECT      CAY    3 NAU  CAP  CAJ
CONECT      CAP    3 CAY  CBA  HAP
CONECT      CAJ    3 CAY  CAH  F1
CONECT      CAH    3 CAJ  CAK  HAH
CONECT      CAK    3 CAH  CBA  HAK
CONECT      CBA    3 CAP  CAK  CBG
CONECT      CBG    4 CBA  FAF  FAG  FAE
CONECT      FAF    1 CBG
CONECT      FAG    1 CBG
CONECT      FAE    1 CBG
CONECT      F1     1 CAJ
CONECT      S      2 C6   C8
CONECT      C8     3 CBB  S    H8
CONECT     HBF1    1 NBF
CONECT     HBF2    1 NBF
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAT    1 NAT
CONECT      HAU    1 NAU
CONECT      HAP    1 CAP
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
END   
HET    T6E             44
HETNAM     T6E 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-f
HETNAM   2 T6E luoro-5-(trifluoromethyl)phenyl]urea
FORMUL      T6E    C20 H13 F4 N5 O1 S1

RESIDUE   T6F     74
CONECT      O2A    2 PA  HO2A
CONECT      PA     4 O2A  O1A  O3A  O7
CONECT      O1A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O3B  O2B  O1B
CONECT      O3B    2 PB  HO3B
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   CF2  N3
CONECT      CF2    4 C2   OF2  CF1  CF3
CONECT      OF2    2 CF2 HOF2
CONECT      CF1    4 CF2  OF1 HF11 HF12
CONECT      OF1    2 CF1 HOF1
CONECT      CF3    4 CF2  OF3  CF4  HF3
CONECT      OF3    2 CF3 HOF3
CONECT      CF4    4 CF3  OF4  CF5  HF4
CONECT      OF4    2 CF4 HOF4
CONECT      CF5    4 CF4  OF5  CF6  HF5
CONECT      OF5    2 CF5 HOF5
CONECT      CF6    4 CF5  OF6 HF61 HF62
CONECT      OF6    2 CF6  PF
CONECT      PF     4 OF6  OF8  OF7  OF9
CONECT      OF8    1 PF
CONECT      OF7    2 PF  HOF7
CONECT      OF9    2 PF  HOF9
CONECT      N3     3 C2   C4   C7,
CONECT      C4     3 C5   N3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C7,    4 N3   C5, H7,1 H7,2
CONECT      C5,    3 C7,  C4,  C6,
CONECT      C4,    3 C5,  N4,  N3,
CONECT      N4,    3 C4, H4,1 H4,2
CONECT      N3,    2 C4,  C2,
CONECT      C2,    3 N3,  CM2  N1,
CONECT      CM2    4 C2, HM21 HM22 HM23
CONECT      N1,    2 C2,  C6,
CONECT      C6,    3 C5,  N1,  H6,
xxCONECT     HO2A    1 O2A
xxCONECT     HO3B    1 O3B
xxCONECT     HO1B    1 O1B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HOF2    1 OF2
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HOF1    1 OF1
CONECT      HF3    1 CF3
CONECT     HOF3    1 OF3
CONECT      HF4    1 CF4
CONECT     HOF4    1 OF4
CONECT      HF5    1 CF5
CONECT     HOF5    1 OF5
CONECT     HF61    1 CF6
CONECT     HF62    1 CF6
xxCONECT     HOF7    1 OF7
xxCONECT     HOF9    1 OF9
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7,1    1 C7,
CONECT     H7,2    1 C7,
CONECT     H4,1    1 N4,
CONECT     H4,2    1 N4,
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6,    1 C6,
END   
HET    T6F             74
HETSYN     T6F D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
HETNAM     T6F 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[
HETNAM   2 T6F (R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl
HETNAM   3 T6F -1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
FORMUL      T6F    C18 H32 N4 O16 P3 S1 1+

RESIDUE   T6P     50
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O1     2 C1   C1P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1P    4 O1   C2P  O5P HC1P
CONECT      C2P    4 C1P  C3P  O2P HC2P
CONECT      C3P    4 C2P  C4P  O3P HC3P
CONECT      C4P    4 C3P  C5P  O4P HC4P
CONECT      C5P    4 C4P  C6P  O5P HC5P
CONECT      C6P    4 C5P  O6P H6P1 H6P2
CONECT      O2P    2 C2P HO2P
CONECT      O3P    2 C3P HO3P
CONECT      O4P    2 C4P HO4P
CONECT      O5P    2 C1P  C5P
CONECT      O6P    2 C6P  P
CONECT      P      4 O6P  O7P  O8P  O9P
CONECT      O7P    2 P   HOP7
CONECT      O8P    2 P   HOP8
CONECT      O9P    1 P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HC1P    1 C1P
CONECT     HC2P    1 C2P
CONECT     HC3P    1 C3P
CONECT     HC4P    1 C4P
CONECT     HC5P    1 C5P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HO2P    1 O2P
CONECT     HO3P    1 O3P
CONECT     HO4P    1 O4P
xxCONECT     HOP7    1 O7P
xxCONECT     HOP8    1 O8P
END   
HET    T6P             50
HETNAM     T6P TREHALOSE-6-PHOSPHATE
FORMUL      T6P    C12 H23 O14 P1

RESIDUE   T6Q     59
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  H02
CONECT      C03    3 N02  N04  S33
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05 H061 H062 H063
CONECT      C07    3 C05  C08  S33
CONECT      C08    3 C07  N09  C30
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N28
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  C27
CONECT      N17    3 C16  C18  C26
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C20  C22  C25
CONECT      C22    3 N21  C23  O24
CONECT      C23    4 C22 H231 H232 H233
CONECT      O24    1 C22
CONECT      C25    4 N21  C26 H251 H252
CONECT      C26    4 N17  C25 H261 H262
CONECT      C27    3 C12  C16  H27
CONECT      N28    2 C10  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C08  C29  C31
CONECT      C31    2 C30  N32
CONECT      N32    1 C31
CONECT      S33    2 C03  C07
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H29    1 C29
END   
HET    T6Q             59
HETNAM     T6Q 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-
HETNAM   2 T6Q methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-ca
HETNAM   3 T6Q rbonitrile
FORMUL      T6Q    C23 H26 N8 O1 S1

RESIDUE   T74     76
CONECT      C38    4 O37  H38 H38A H38B
CONECT      O37    2 C38  C25
CONECT      C25    4 O37  C26  C27  C24
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    4 C24  N5   H23 H23A
CONECT      N5     3 C23  C9   N6
CONECT      C9     3 N5   C8   N3
CONECT      C8     3 C9   C7   C4
CONECT      C7     3 C8   N28  N6
CONECT      N28    3 C7   C29 HN28
CONECT      C29    3 N28  C34  C30
CONECT      C34    3 C29  C36  C33
CONECT      C36    4 C34  H36 H36A H36B
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C29  C31  C35
CONECT      C35    4 C30  H35 H35A H35B
CONECT      N6     2 N5   C7
CONECT      C4     3 C8   N1   H4
CONECT      N1     2 C4   C2
CONECT      N3     2 C9   C2
CONECT      C2     3 N1   N3   N10
CONECT      N10    3 C2   C11 HN10
CONECT      C11    3 N10  C16  C12
CONECT      C16    3 C11  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  N17
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  H12
CONECT      N17    3 C14  C22  C18
CONECT      C22    4 N17  C21  H22 H22A
CONECT      C21    4 C22  N20  H21 H21A
CONECT      N20    3 C21  C19 HN20
CONECT      C19    4 N20  C18  H19 H19A
CONECT      C18    4 N17  C19  H18 H18A
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HN28    1 N28
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H4     1 C4
CONECT     HN10    1 N10
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN20    1 N20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    T74             76
HETNAM     T74 N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N
HETNAM   2 T74 ~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidi
HETNAM   3 T74 ne-3,6-diamine
FORMUL      T74    C29 H38 N8 O1

RESIDUE   T75     50
CONECT      O24    1 C22
CONECT      C22    3 O24  C23  N19
CONECT      C23    3 C22  C29  C25
CONECT      C29    3 C23  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C23  C26  H25
CONECT      N19    3 C22  C8   H19
CONECT      C8     3 N19  C7   N9
CONECT      C7     3 C8   C6   H7
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   S4   C1
CONECT      S4     2 C5   C3
CONECT      C3     3 S4   C20  N2
CONECT      C20    4 C3   C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      N2     2 C3   C1
CONECT      C1     3 C5   N2   C12
CONECT      C12    3 C1   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C18  C13
CONECT      C18    4 C14 H181 H182 H183
CONECT      C13    3 C12  C14  H13
CONECT      H19    1 N19
CONECT      H29    1 C29
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    T75             50
HETSYN     T75 N-{4-[2-ETHYL-4-(3-METHYLPHENYL)-1,3-THIAZOL-5-YL]PYRID
HETSYN   2 T75 IN-2-YL}BENZAMIDE
HETNAM     T75 TAK-715
FORMUL      T75    C24 H21 N3 O1 S1

RESIDUE   T76     68
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6  CL68
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   N8   H71  H72
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   C10  O11
CONECT      C10    4 C9   C18  N21  H10
CONECT      O11    1 C9
CONECT      O12    2 C2   C43
CONECT      C18    4 C10  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  N21 H201 H202
CONECT      N21    3 C10  C20  C29
CONECT      C29    3 N21  C30  O44
CONECT      C30    4 C29  N31  C45  H30
CONECT      N31    3 C30  C32  H31
CONECT      C32    3 N31  O33  C34
CONECT      O33    1 C32
CONECT      C34    4 C32  C35 H341 H342
CONECT      C35    4 C34  N38 H351 H352
CONECT      N38    3 C35  C41  H38
CONECT      C41    3 N38  O42  C43
CONECT      O42    1 C41
CONECT      C43    4 O12  C41 H431 H432
CONECT      O44    1 C29
CONECT      C45    4 C30  C47  C51  H45
CONECT      C47    4 C45  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 C45  C50 H511 H512
CONECT     CL68    1 C5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H30    1 C30
CONECT      H31    1 N31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H38    1 N38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT      H45    1 C45
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
END   
HET    T76             68
HETNAM     T76 (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OC
HETNAM   2 T76 TAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZ
HETNAM   3 T76 A-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE
FORMUL      T76    C25 H33 Cl1 N4 O5

RESIDUE   T77     63
CONECT      C34    4 N32  H1   H2   H3
CONECT      N32    3 C34  C33  C31
CONECT      C33    4 N32  H5   H6   H7
CONECT      C31    4 N32  C30  H8   H9
CONECT      C30    4 C31  O27  H10  H11
CONECT      O27    2 C30  C24
CONECT      C24    3 O27  C21  C20
CONECT      C21    3 C24  C15  H12
CONECT      C15    3 C21  C7   H13
CONECT      C20    3 C24  C14  H14
CONECT      C14    3 C20  C7   H15
CONECT      C7     3 C15  C14  C3
CONECT      C3     3 C7   N8   C1
CONECT      N8     3 C3   C5   H16
CONECT      C5     3 N8   N11  C2
CONECT      N11    2 C5   C18
CONECT      C18    3 N11  N13  H17
CONECT      N13    2 C18  C6
CONECT      C2     3 C5   C1   C6
CONECT      C1     3 C3   C2   C4
CONECT      C4     3 C1   C9   C10
CONECT      C9     3 C4   C16  H18
CONECT      C16    3 C9   C22  H19
CONECT      C22    3 C16  C17  H20
CONECT      C17    3 C22  C10  H21
CONECT      C10    3 C4   C17  H22
CONECT      C6     3 N13  C2   N12
CONECT      N12    3 C6   C19  H23
CONECT      C19    4 N12  C23  H24  H25
CONECT      C23    4 C19  S25  S26  H26
CONECT      S25    2 C23  C28
CONECT      C28    4 S25  C29  H27  H28
CONECT      C29    4 C28  S26  H29  H30
CONECT      S26    2 C23  C29
CONECT      H1     1 C34
CONECT      H2     1 C34
CONECT      H3     1 C34
CONECT      H5     1 C33
CONECT      H6     1 C33
CONECT      H7     1 C33
CONECT      H8     1 C31
CONECT      H9     1 C31
CONECT      H10    1 C30
CONECT      H11    1 C30
CONECT      H12    1 C21
CONECT      H13    1 C15
CONECT      H14    1 C20
CONECT      H15    1 C14
CONECT      H16    1 N8
CONECT      H17    1 C18
CONECT      H18    1 C9
CONECT      H19    1 C16
CONECT      H20    1 C22
CONECT      H21    1 C17
CONECT      H22    1 C10
CONECT      H23    1 N12
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C23
CONECT      H27    1 C28
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C29
END   
HET    T77             63
HETNAM     T77 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-
HETNAM   2 T77 2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      T77    C26 H29 N5 O1 S2

RESIDUE   T7M    146
CONECT      C1     4 O1   C2   C6   H1
CONECT      O1     2 C1   P1
CONECT      P1     4 O1   O11  O12  O13
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   P4
CONECT      P4     4 O4   O41  O42  O43
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C1   C5   O6   H6
CONECT      O6     2 C6   HO6
CONECT      C7     4 C8   O13  H7   H7A
CONECT      C8     4 C7   C9   O16  H8
CONECT      C9     4 C8   O18  H9   H9A
CONECT      C10    3 C12  O16  O17
CONECT      C11    3 O18  O19  C31
CONECT      O11    1 P1
CONECT      C12    4 C10  C13  H12 H12A
CONECT      O12    2 P1  HO12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      O13    2 P1   C7
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      O16    2 C8   C10
CONECT      C17    4 C16  C18  H17 H17A
CONECT      O17    1 C10
CONECT      C18    3 C17  C19  H18
CONECT      O18    2 C9   C11
CONECT      C19    3 C18  C20  H19
CONECT      O19    1 C11
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C31    4 C11  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  C35  H34 H34A
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      O41    2 P4  HO41
CONECT      C42    4 C41  C43  H42 H42A
CONECT      O42    1 P4
CONECT      C43    4 C42  C44  H43 H43A
CONECT      O43    2 P4  HO43
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  H46 H46A H46B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
xxCONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
xxCONECT     HO41    1 O41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
xxCONECT     HO43    1 O43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
END   
HET    T7M            146
HETSYN     T7M Phosphatidylinositol-4-phosphate
HETNAM     T7M (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R
HETNAM   2 T7M ,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl
HETNAM   3 T7M ]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5
HETNAM   4 T7M ,8,11,14-tetraenoate
FORMUL      T7M    C46 H82 O16 P2

RESIDUE   T7Z     56
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    2 C01  C03
CONECT      C03    3 N02  N04  S33
CONECT      N04    3 C03  C05  H04
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05 H061 H062 H063
CONECT      C07    3 C05  C08  S33
CONECT      C08    3 C07  N09  C30
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N28
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  S15  C24
CONECT      S15    4 C14  N16  O22  O23
CONECT      N16    3 S15  C17  C21
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 N16  C20 H211 H212
CONECT      O22    1 S15
CONECT      O23    1 S15
CONECT      C24    3 C14  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C12  C26  H27
CONECT      N28    2 C10  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C08  C29  C31
CONECT      C31    2 C30  N32
CONECT      N32    1 C31
CONECT      S33    2 C03  C07
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 N04
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H27    1 C27
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
END   
HET    T7Z             56
HETNAM     T7Z 4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-me
HETNAM   2 T7Z thyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5
HETNAM   3 T7Z -carbonitrile
FORMUL      T7Z    C21 H23 N7 O3 S2

RESIDUE   T80     94
CONECT      C1     4 O2   H11  H12  H13
CONECT      O2     2 C1   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O5   H41  H42
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7   H61  H62
CONECT      C7     4 C6   O8   H71  H72
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13 H121 H122
CONECT      C13    4 C12  O14 H131 H132
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  O17 H161 H162
CONECT      O17    2 C16  C18
CONECT      C18    3 O17  O19  C20
CONECT      O19    1 C18
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    T80             94
HETNAM     T80 METHYLPENTA(OXYETHYL) HEPTADECANOATE
FORMUL      T80    C29 H58 O7

RESIDUE   T87     70
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      C1     3 N1   N2   C2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C5   C7   HC6
CONECT      C7     3 C2   C6   HC7
CONECT      N      3 C5   C    HN
CONECT      C      4 N    C8   H1C  H2C
CONECT      N3     2 C8   C7A
CONECT      C8     3 C    N3   N9
CONECT      N9     3 C8   C3A  C14
CONECT      C3A    3 N9   C7A  C10
CONECT      C7A    3 N3   C3A  C13
CONECT      C10    3 C3A  C11 H10C
CONECT      C11    3 C10  C12 H11C
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 C7A  C12 H13C
CONECT      C14    4 N9  H141 H142 H143
CONECT      C9     4 C15  C16 HC91 HC92
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C12  C9   C15  C17
CONECT      C17    3 C16  N4   C18
CONECT      N4     2 C17  OH
CONECT      N5     2 C18  C22
CONECT      C18    3 C17  N5   C19
CONECT      C19    3 C18  C20 H19C
CONECT      C20    3 C19  C21 H20C
CONECT      C21    3 C20  C22 H21C
CONECT      C22    3 N5   C21  H22
CONECT      OH     2 N4   C23
CONECT      C23    4 OH   C24 H231 H232
CONECT      C24    3 C23  O2   O3
CONECT      O2     1 C24
CONECT      O3     2 C24  C26
CONECT      C25    4 C26 H251 H252 H253
CONECT      C26    4 O3   C25 H261 H262
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HN     1 N
CONECT      H1C    1 C
CONECT      H2C    1 C
CONECT     H10C    1 C10
CONECT     H11C    1 C11
CONECT     H13C    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H19C    1 C19
CONECT     H20C    1 C20
CONECT     H21C    1 C21
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
END   
HET    T87             70
HETNAM     T87 [(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1
HETNAM   2 T87 H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLE
HETNAM   3 T87 NEAMINOOXY]-ACETIC ACID ETHYL ESTER
FORMUL      T87    C29 H31 N7 O3

RESIDUE   T8B     68
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   O2   C2
CONECT      O2     1 C1
CONECT      C2     4 C1   C3   H2   H3
CONECT      C3     3 C2   C4   C23
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C20
CONECT      C6     3 C5   C7   H5
CONECT      C7     3 C6   C8   C17
CONECT      C8     3 C7   C9   H6
CONECT      C9     3 C8   C10  C15
CONECT      C10    3 C9   C11  H7
CONECT      C11    3 C10  C12  O5
CONECT      C12    3 C11  O3   O4
CONECT      O3     1 C12
CONECT      O4     2 C12  C13
CONECT      C13    4 O4   H8   H9   H10
CONECT      O5     2 C11  C14
CONECT      C14    3 O5   O6   C15
CONECT      O6     1 C14
CONECT      C15    3 C9   C14  C16
CONECT      C16    3 C15  O7   C17
CONECT      O7     2 C16  H11
CONECT      C17    3 C7   C16  C18
CONECT      C18    3 C17  O8   C20
CONECT      O8     2 C18  C19
CONECT      C19    4 O8   H12  H13  H14
CONECT      C20    3 C5   C18  C21
CONECT      C21    3 C20  O9   C23
CONECT      O9     2 C21  C22
CONECT      C22    4 O9   H15  H16  H17
CONECT      C23    3 C3   C21  C24
CONECT      C24    3 C23  O10  C25
CONECT      O10    1 C24
CONECT      C25    3 C24  C26  H18
CONECT      C26    3 C25  O11  C27
CONECT      O11    2 C26  H19
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H20
CONECT      C29    3 C28  C30  H21
CONECT      C30    3 C29  C31  H22
CONECT      C31    3 C30  C32  H23
CONECT      C32    3 C27  C31  O12
CONECT      O12    2 C32  H24
CONECT      H1     1 O1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C6
CONECT      H6     1 C8
CONECT      H7     1 C10
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C13
CONECT      H11    1 O7
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 C19
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C22
CONECT      H18    1 C25
CONECT      H19    1 O11
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      H22    1 C30
CONECT      H23    1 C31
CONECT      H24    1 O12
END   
HET    T8B             68
HETSYN     T8B {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2
HETSYN   2 T8B -enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-na
HETSYN   3 T8B phtho[2,3-g]isochromen-8-yl}acetic acid
HETNAM     T8B Thermorubin
FORMUL      T8B    C32 H24 O12

RESIDUE   T8N     21
CONECT      OG1    1 CGC
CONECT      CGC    3 OG1  OG2  CG
CONECT      OG2    2 CGC  C16
CONECT      C16    4 OG2  H16 H16A H16B
CONECT      CG     4 CGC  CB   HG   HGA
CONECT      CB     3 CG   C2C  CA
CONECT      C2C    3 CB   OB2  OB1
CONECT      OB2    2 C2C HOB2
CONECT      OB1    1 C2C
CONECT      CA     3 CB   C1C  HA
CONECT      C1C    3 CA   OA1  OA2
CONECT      OA1    1 C1C
CONECT      OA2    2 C1C HOA2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOB2    1 OB2
CONECT      HA     1 CA
CONECT     HOA2    1 OA2
END   
HET    T8N             21
HETNAM     T8N (2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
FORMUL      T8N    C7 H8 O6

RESIDUE   T8T     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 S1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      S1A    2 PA  HS1A
CONECT      O1B    1 PB
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HS1A    1 S1A
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    T8T             47
HETNAM     T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)
FORMUL      T8T    C10 H16 N5 O12 P3 S1

RESIDUE   T8X    177
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   C41
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   C22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C40
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   H5
CONECT      C5     4 C4   O5   C6   H6
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6A  HO6
CONECT      O6     2 C6   HAL
CONECT      C7     4 C8  HALA  HAM HCUB
CONECT      C8     4 C7   C9  H103 H104
CONECT      C9     4 C8   C10  HAN HANA
CONECT      C10    4 C9   C11  HAO HAOA
CONECT      C11    4 C10  C12  HAP HAPA
CONECT      C12    4 C11  C13  HAQ HAQA
CONECT      C13    4 C12  C14  HAR HARA
CONECT      C14    4 C13  C15  HAS HASA
CONECT      C15    4 C14  C16  HAT HATA
CONECT      C16    4 C15  C17  HAU HAUA
CONECT      C17    4 C16  C18  HAV HAVA
CONECT      C18    4 C17  C19  HAW HAWA
CONECT      C19    4 C18  C20  HAX HAXA
CONECT      C20    4 C19  C21  HAY HAYA
CONECT      C21    4 C20  C22  HAZ HAZA
CONECT      C22    3 O2   C21  O7
CONECT      O7     1 C22
CONECT      C23    4 C24  C49  HBC HBCA
CONECT      C24    4 C23  C25  HBD HBDA
CONECT      C25    4 C24  C26  HBE HBEA
CONECT      C26    4 C25  C27  HBF HBFA
CONECT      C27    4 C26  C28  HBG HBGA
CONECT      C28    4 C27  C29  HBH HBHA
CONECT      C29    4 C28  C30  HBI HBIA
CONECT      C30    4 C29  C31  HBJ HBJA
CONECT      C31    4 C30  C32  HBK HBKA
CONECT      C32    4 C31  C33  HBL HBLA
CONECT      C33    4 C32  C34  C54  HBM
CONECT      C34    4 C33  C35  HBN HBNA
CONECT      C35    4 C34  C36  C53  HBO
CONECT      C36    4 C35  C37  HBP HBPA
CONECT      C37    4 C36  C38  C48  HBQ
CONECT      C38    3 C37  C39 HCUA
CONECT      C39    3 C38  C40  C47
CONECT      C40    3 O3   C39  O8
CONECT      O8     1 C40
CONECT      O9     2 C42  S1
CONECT      O10    2 C43  HBR
CONECT      O11    2 C44 HBRA
CONECT      O12    2 C41  C45
CONECT      O13    2 C46 HOBX
CONECT      C41    4 O1   O12  C42 HOBY
CONECT      C42    4 O9   C41  C43 HOCA
CONECT      C43    4 O10  C42  C44  HCB
CONECT      C44    4 O11  C43  C45  HCC
CONECT      C45    4 O12  C44  C46  HCD
CONECT      C46    4 O13  C45  HCE  HCF
CONECT      C47    4 C39  HCG HCGA  HCH
CONECT      C48    4 C37 HCHA HCHB  HCI
CONECT      C49    4 C23  C50 HCIA HCIB
CONECT      C50    4 C49  C51  HCJ HCJA
CONECT      C51    4 C50  C52  HCK HCKA
CONECT      C52    4 C51  C55  HCL HCLA
CONECT      S1     4 O9   O14  O15  O16
CONECT      O14    2 S1   HCM
CONECT      O15    1 S1
CONECT      O16    1 S1
CONECT      C53    4 C35 HCMA HOCO  HCR
CONECT      C54    4 C33 HCRA HCRB  HCS
CONECT      C55    4 C52  C56 HCSA HCSB
CONECT      C56    4 C55  HCT HCTA  HCU
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 O4
CONECT      H6     1 C5
CONECT      H6A    1 C6
CONECT      HO6    1 C6
CONECT      HAL    1 O6
CONECT     HALA    1 C7
CONECT      HAM    1 C7
CONECT      HAN    1 C9
CONECT     HANA    1 C9
CONECT      HAO    1 C10
CONECT     HAOA    1 C10
CONECT      HAP    1 C11
CONECT     HAPA    1 C11
CONECT      HAQ    1 C12
CONECT     HAQA    1 C12
CONECT      HAR    1 C13
CONECT     HARA    1 C13
CONECT      HAS    1 C14
CONECT     HASA    1 C14
CONECT      HAT    1 C15
CONECT     HATA    1 C15
CONECT      HAU    1 C16
CONECT     HAUA    1 C16
CONECT      HAV    1 C17
CONECT     HAVA    1 C17
CONECT      HAW    1 C18
CONECT     HAWA    1 C18
CONECT      HAX    1 C19
CONECT     HAXA    1 C19
CONECT      HAY    1 C20
CONECT     HAYA    1 C20
CONECT      HAZ    1 C21
CONECT     HAZA    1 C21
CONECT      HBC    1 C23
CONECT     HBCA    1 C23
CONECT      HBD    1 C24
CONECT     HBDA    1 C24
CONECT      HBE    1 C25
CONECT     HBEA    1 C25
CONECT      HBF    1 C26
CONECT     HBFA    1 C26
CONECT      HBG    1 C27
CONECT     HBGA    1 C27
CONECT      HBH    1 C28
CONECT     HBHA    1 C28
CONECT      HBI    1 C29
CONECT     HBIA    1 C29
CONECT      HBJ    1 C30
CONECT     HBJA    1 C30
CONECT      HBK    1 C31
CONECT     HBKA    1 C31
CONECT      HBL    1 C32
CONECT     HBLA    1 C32
CONECT      HBM    1 C33
CONECT      HBN    1 C34
CONECT     HBNA    1 C34
CONECT      HBO    1 C35
CONECT      HBP    1 C36
CONECT     HBPA    1 C36
CONECT      HBQ    1 C37
CONECT      HBR    1 O10
CONECT     HBRA    1 O11
CONECT     HOBX    1 O13
CONECT     HOBY    1 C41
CONECT     HOCA    1 C42
CONECT      HCB    1 C43
CONECT      HCC    1 C44
CONECT      HCD    1 C45
CONECT      HCE    1 C46
CONECT      HCF    1 C46
CONECT      HCG    1 C47
CONECT     HCGA    1 C47
CONECT      HCH    1 C47
CONECT     HCHA    1 C48
CONECT     HCHB    1 C48
CONECT      HCI    1 C48
CONECT     HCIA    1 C49
CONECT     HCIB    1 C49
CONECT      HCJ    1 C50
CONECT     HCJA    1 C50
CONECT      HCK    1 C51
CONECT     HCKA    1 C51
CONECT      HCL    1 C52
CONECT     HCLA    1 C52
CONECT      HCM    1 O14
CONECT     HCMA    1 C53
CONECT     HOCO    1 C53
CONECT      HCR    1 C53
CONECT     HCRA    1 C54
CONECT     HCRB    1 C54
CONECT      HCS    1 C54
CONECT     HCSA    1 C55
CONECT     HCSB    1 C55
CONECT      HCT    1 C56
CONECT     HCTA    1 C56
CONECT      HCU    1 C56
CONECT     HCUA    1 C38
CONECT     HCUB    1 C7
CONECT     H103    1 C8
CONECT     H104    1 C8
END   
HET    T8X            177
HETSYN     T8X 2-Palmitoyl-3-[2S,4S,6S,8S-tetramethyl-trans-2-tetracos
HETSYN   2 T8X enoyl]-2'-sulfate-alpha-alpha'-D-trehalose
HETNAM     T8X 2-O-sulfo-alpha-D-glucopyranosyl 2-O-hexadecanoyl-3-O-[
HETNAM   2 T8X (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoyl]-alph
HETNAM   3 T8X a-D-glucopyranoside
FORMUL      T8X    C56 H104 O16 S1

RESIDUE   T95     81
CONECT      O12    1 C7
CONECT      C7     3 O12  N8   C5
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C33  C29
CONECT      C33    3 C9   C35  C32
CONECT      C35    4 C33  H35 H35A H35B
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C9   C30  C34
CONECT      C34    4 C29  H34 H34A H34B
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C4     3 C5   O10  N3
CONECT      O10    2 C4   C11
CONECT      C11    3 O10  C25  C21
CONECT      C25    3 C11  O26  C24
CONECT      O26    2 C25  C27
CONECT      C27    4 O26  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C22  H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C11  C22  H21
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   N13
CONECT      N13    3 C2   C14 HN13
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  N20
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      N20    3 C17  C40  C36
CONECT      C40    4 N20  C39  H40 H40A
CONECT      C39    4 C40  N38  H39 H39A
CONECT      N38    3 C39  C37  C41
CONECT      C37    4 N38  C36  H37 H37A
CONECT      C36    4 N20  C37  H36 H36A
CONECT      C41    4 N38  C42  H41 H41A
CONECT      C42    4 C41  O43  H42 H42A
CONECT      O43    2 C42 HO43
CONECT      HN8    1 N8
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H6     1 C6
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT     HN13    1 N13
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO43    1 O43
END   
HET    T95             81
HETNAM     T95 N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-
HETNAM   2 T95 hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-c
HETNAM   3 T95 arboxamide
FORMUL      T95    C33 H38 N6 O4

RESIDUE   T98     36
CONECT      C1     4 C2  H11A H12A  H13
CONECT      C2     4 C1   C3   O1   C16
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   N1
CONECT      N1     3 C8   C9   HN1
CONECT      C9     3 N1   S1   O1
CONECT      S1     1 C9
CONECT      O1     2 C2   C9
CONECT      C10    3 C5   C11  N2
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  N2   C15
CONECT      N2     3 C10  C13  C14
CONECT      C14    4 N2  H141 H142 H143
CONECT      C15    2 C13  N3
CONECT      N3     1 C15
CONECT      C16    4 C2  H161 H162 H163
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    T98             36
HETSYN     T98 TANAPROGET
HETNAM     T98 5-(4,4-DIMETHYL-2-THIOXO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-
HETNAM   2 T98 6-YL)-1-METHYL-1H-PYRROLE-2-CARBONITRILE
FORMUL      T98    C16 H15 N3 O1 S1

RESIDUE   T9N     38
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  H02
CONECT      C03    3 N02  N04  S24
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05 H061 H062 H063
CONECT      C07    3 C05  C08  S24
CONECT      C08    3 C07  N09  C21
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N19
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  O15  C16
CONECT      O15    2 C14  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C12  C17  H18
CONECT      N19    2 C10  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C08  C20  C22
CONECT      C22    2 C21  N23
CONECT      N23    1 C22
CONECT      S24    2 C03  C07
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 N02
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H063    1 C06
CONECT      H11    1 N11
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H15    1 O15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
END   
HET    T9N             38
HETNAM     T9N 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-
HETNAM   2 T9N 1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
FORMUL      T9N    C16 H14 N6 O1 S1

RESIDUE   T9T     34
CONECT      C1     3 C2   C3   SN7
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT      SN7    3 C1   C8   C14
CONECT      C8     3 SN7  C11  C13
CONECT      C9     3 C10  C11  H9
CONECT      C10    3 C9   C12  H10
CONECT      C11    3 C8   C9   H11
CONECT      C12    3 C10  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 SN7  C16  C19
CONECT      C15    3 C16  C17  H15
CONECT      C16    3 C14  C15  H16
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    T9T             34
HETNAM     T9T triphenylstannanyl
FORMUL      T9T    C18 H15 Sn1

RESIDUE   TA0      1
END   
HET    TA0              1
HETNAM     TA0 Tantalum
FORMUL      TA0    Ta1

RESIDUE   TA1    113
CONECT      O01    2 C01 H011
CONECT      C01    4 O01  C02  C43  C45
CONECT      C02    4 C01  O02  C10 H021
CONECT      O02    2 C02  C03
CONECT      C03    3 O02  O03  C04
CONECT      O03    1 C03
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 HC71
CONECT      C08    3 C07  C09 H081
CONECT      C09    3 C04  C08 H091
CONECT      C10    4 C02  C11  C18 H101
CONECT      C11    4 C10  O04  C14  C15
CONECT      O04    2 C11  C12
CONECT      C12    3 O04  O05  C13
CONECT      O05    1 C12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C11  O06 H141 H142
CONECT      O06    2 C14  C15
CONECT      C15    4 C11  O06  C16 H151
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O07  C18 H171
CONECT      O07    2 C17 H071
CONECT      C18    4 C10  C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O08  C21
CONECT      O08    1 C20
CONECT      C21    4 C20  O09  C24 H211
CONECT      O09    2 C21  C22
CONECT      C22    3 O09  O10  C23
CONECT      O10    1 C22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C21  C25  C45
CONECT      C25    3 C24  C26  C44
CONECT      C26    4 C25  O11  C43 H261
CONECT      O11    2 C26  C27
CONECT      C27    3 O11  O12  C28
CONECT      O12    1 C27
CONECT      C28    4 C27  O13  C29 H281
CONECT      O13    2 C28 HO11
CONECT      C29    4 C28  N01  C37 H291
CONECT      N01    3 C29  C30 HN01
CONECT      C30    3 N01  O14  C31
CONECT      O14    1 C30
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C31  C35 H361
CONECT      C37    3 C29  C38  C42
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C40  C42 H411
CONECT      C42    3 C37  C41 H421
CONECT      C43    4 C01  C26 H431 H432
CONECT      C44    4 C25 H441 H442 H443
CONECT      C45    4 C01  C24  C46  C47
CONECT      C46    4 C45 H461 H462 H463
CONECT      C47    4 C45 H471 H472 H473
CONECT     H011    1 O01
CONECT     H021    1 C02
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     HC71    1 C07
CONECT     H081    1 C08
CONECT     H091    1 C09
CONECT     H101    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H071    1 O07
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     HO11    1 O13
CONECT     H291    1 C29
CONECT     HN01    1 N01
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
END   
HET    TA1            113
HETNAM     TA1 TAXOL
FORMUL      TA1    C47 H51 N1 O14

RESIDUE   TA2     25
CONECT      OH1    2 COH HOH1
CONECT      COH    4 OH1  C    CA   HOH
CONECT      C      4 COH  O    H1   H2
CONECT      O      2 C    HO
CONECT      CA     4 COH  N    CG   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CG     3 CA   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT     HOH1    1 OH1
CONECT      HOH    1 COH
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    TA2             25
HETNAM     TA2 (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL
FORMUL      TA2    C9 H13 N1 O2

RESIDUE   TA3     37
CONECT      OP3    1 P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    2 P   HO1P
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C6
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   C5M  C6   H5
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     4 N1   N3   C5   H6
xxCONECT     HO1P    1 OP1
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TA3             37
HETNAM     TA3 (4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU
HETNAM   2 TA3 RANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE
FORMUL      TA3    C10 H17 N2 O7 P1

RESIDUE   TA4     31
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   NT1  HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD2  CD1  HG
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      NT1    3 CA   CT5  NT2
CONECT      CT5    3 NT1  CT4  HT5
CONECT      CT4    3 CT5  NT3  CT6
CONECT      NT3    2 CT4  NT2
CONECT      NT2    2 NT1  NT3
CONECT      CT6    4 CT4  N   HT61 HT62
CONECT      N      3 CT6  H    H2
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HT5    1 CT5
CONECT     HT61    1 CT6
CONECT     HT62    1 CT6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    TA4             31
HETNAM     TA4 (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLP
HETNAM   2 TA4 ENTANOIC ACID
FORMUL      TA4    C9 H16 N4 O2

RESIDUE   TA5     12
CONECT      N      2 CA   N2
CONECT      CA     3 N    CB   C
CONECT      CB     4 CA   OG  HBC1 HBC2
CONECT      OG     2 CB   HG
CONECT      NT     2 C    N2
CONECT      C      3 CA   NT   H
CONECT      N2     3 N    NT   H2
CONECT      H2     1 N2
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      H      1 C
CONECT      HG     1 OG
END   
HET    TA5             12
HETNAM     TA5 2H-1,2,3-TRIAZOL-4-YLMETHANOL
FORMUL      TA5    C3 H5 N3 O1

RESIDUE   TA6     29
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2  H1C1 H1C2
CONECT      C2     4 C1   O2   C3   O5
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C2   C5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   P
CONECT      P      4 O6   O1P  O2P  O3P
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      H1     1 O1
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT      H4     1 C4
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    TA6             29
HETNAM     TA6 6-O-PHOSPHONO-BETA-D-TAGATOFURANOSE
FORMUL      TA6    C6 H13 O9 P1

RESIDUE   TA7     26
CONECT      CAA    4 OAL  HAA HAAA HAAB
CONECT      OAB    1 CAM
CONECT      OAC    1 CAN
CONECT      FAD    1 CAQ
CONECT      FAE    1 CAQ
CONECT      FAF    1 CAQ
CONECT      CAG    3 CAI  CAO  HAG
CONECT      CAH    3 CAJ  CAO  HAH
CONECT      CAI    3 CAG  CAP  HAI
CONECT      CAJ    3 CAH  CAP  HAJ
CONECT      CAK    4 CAM  CAN  HAK HAKA
CONECT      OAL    2 CAA  CAO
CONECT      CAM    3 OAB  CAK  CAP
CONECT      CAN    3 OAC  CAK  CAQ
CONECT      CAO    3 CAG  CAH  OAL
CONECT      CAP    3 CAI  CAJ  CAM
CONECT      CAQ    4 FAD  FAE  FAF  CAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    TA7             26
HETNAM     TA7 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
FORMUL      TA7    C11 H9 F3 O3

RESIDUE   TA8     38
CONECT      O42    2 C4   H42
CONECT      O41    1 C4
CONECT      C4     3 O42  O41  C41
CONECT      C41    4 C4   C32 H411 H412
CONECT      C32    4 C41  C31 H321 H322
CONECT      C3     3 O31  O32  C31
CONECT      O31    1 C3
CONECT      O32    2 C3   H32
CONECT      C22    4 C21  C31 H221 H222
CONECT      C2     3 O21  O22  C21
CONECT      O21    1 C2
CONECT      O22    2 C2   H22
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    4 C10  C12  C1   H11
CONECT      C12    4 C11  C21 H121 H122
CONECT      C1     3 C11  O12  O11
CONECT      O12    2 C1   H12
CONECT      O11    1 C1
CONECT      C21    4 C22  C2   C12  H21
CONECT      C31    4 C32  C3   C22  H31
CONECT      H42    1 O42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H31    1 C31
CONECT      H32    1 O32
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H12    1 O12
END   
HET    TA8             38
HETSYN     TA8 OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
HETNAM     TA8 POLYACRYLIC ACID
FORMUL      TA8    C12 H18 O8

RESIDUE   TA9     50
CONECT      CAK    3 CAQ  CAL  CAJ
CONECT      CAQ    3 CAK  OBB  CAN
CONECT      OBB    1 CAQ
CONECT      CAN    3 CAQ  CAS  CAM
CONECT      CAS    3 CAN  CAH  HAS
CONECT      CAH    3 CAS  CAC  HAH
CONECT      CAC    3 CAH  CAR  HAC
CONECT      CAR    3 CAC  CAM  HAR
CONECT      CAM    3 CAN  CAR  CAL
CONECT      CAL    3 CAK  CAM  CAO
CONECT      CAO    3 CAL  CAT  HAO
CONECT      CAT    3 CAO  CAP  HAT
CONECT      CAP    3 CAT  CAJ  HAP
CONECT      CAJ    3 CAK  CAP  CAI
CONECT      CAI    3 CAJ  OAZ  NAV
CONECT      OAZ    1 CAI
CONECT      NAV    3 CAI  CAD  HAV
CONECT      CAD    4 NAV  CAA HAD1 HAD2
CONECT      CAA    4 CAD  NAW  CAB  HAA
CONECT      NAW    3 CAA  CAE  HAW
CONECT      CAE    4 NAW  CAU  CAG  HAE
CONECT      CAU    4 CAE HAU1 HAU2 HAU3
CONECT      CAG    4 CAE  OAX  CAF  HAG
CONECT      OAX    2 CAG  HAX
CONECT      CAF    4 CAG  OAY  CAB  HAF
CONECT      OAY    2 CAF  HAY
CONECT      CAB    4 CAA  CAF  OBA  HAB
CONECT      OBA    2 CAB  HBA
CONECT      HAS    1 CAS
CONECT      HAH    1 CAH
CONECT      HAC    1 CAC
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      HAT    1 CAT
CONECT      HAP    1 CAP
CONECT      HAV    1 NAV
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAA    1 CAA
CONECT      HAW    1 NAW
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAU3    1 CAU
CONECT      HAG    1 CAG
CONECT      HAX    1 OAX
CONECT      HAF    1 CAF
CONECT      HAY    1 OAY
CONECT      HBA    1 OBA
END   
HET    TA9             50
HETNAM     TA9 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-pi
HETNAM   2 TA9 peridin-2-yl]methyl]fluorene-1-carboxamide
FORMUL      TA9    C21 H22 N2 O5

RESIDUE   TAA     58
CONECT      P1     4 O1   O2   O3   C1
CONECT      O1     2 P1   C10
CONECT      O2     2 P1   HO2
CONECT      O3     1 P1
CONECT      C1     4 P1   C2  HC11 HC12
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C7     3 C2   C6   HC7
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C7   C5   HC6
CONECT      N1     3 C5   C8   HN1
CONECT      C8     3 N1   O4   C9
CONECT      O4     1 C8
CONECT      C9     4 C8   F1   F2   F3
CONECT      F1     1 C9
CONECT      F2     1 C9
CONECT      F3     1 C9
CONECT      C10    4 O1   C11  C15  H10
CONECT      C11    4 C10  C12  N2   H11
CONECT      C12    4 C11  O5  H121 H122
CONECT      O5     2 C12  HO5
CONECT      N2     3 C11  C13  HN2
CONECT      C13    4 N2   O6   C14  H13
CONECT      O6     2 C13  HO6
CONECT      C14    4 C13  CL1  CL2  H14
CONECT      CL1    1 C14
CONECT      CL2    1 C14
CONECT      C15    3 C10  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  N3
CONECT      C19    3 C20  C18  H19
CONECT      N3     3 C18  O7   O8
CONECT      O7     1 N3
CONECT      O8     1 N3
xxCONECT      HO2    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT      HC3    1 C3
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HN1    1 N1
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO5    1 O5
CONECT      HN2    1 N2
CONECT      H13    1 C13
CONECT      HO6    1 O6
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    TAA             58
HETNAM     TAA [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACI
HETNAM   2 TAA D MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY
HETNAM   3 TAA -1-(4-NITRO-PHENYL)-PROPYL] ESTER
FORMUL      TAA    C20 H21 Cl2 F3 N3 O8 P1

RESIDUE   TAB     59
CONECT      C1'    3 C2'  C6'  N8'
CONECT      C2'    3 C1'  C3'  CL8
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  C9'
CONECT      C6'    3 C1'  C5' H6'1
CONECT      CL8    1 C2'
CONECT      N8'    2 C1'  N65
CONECT      C9'    3 C5'  C10  C15
CONECT      C10    3 C9'  C11  N17
CONECT      C11    4 C10  C20 H111 H112
CONECT      N17    2 C10  C14
CONECT      C14    3 N17  N22  N15
CONECT      N22    3 C14 HN21 HN22
CONECT      N15    2 C14  C15
CONECT      C15    3 C9'  N15  N20
CONECT      N20    3 C15 HN11 HN12
CONECT      N18    3 C19  C21  N65
CONECT      C19    4 N18  C27 H191 H192
CONECT      C20    4 C11 H201 H202 H203
CONECT      C21    4 N18  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  O26
CONECT      C25    4 C24 H251 H252 H253
CONECT      O26    1 C24
CONECT      C27    3 C19  C28  C29
CONECT      C28    3 C27  C32 H281
CONECT      C29    3 C27  C30 H291
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C28  C31 H321
CONECT      N65    2 N8'  N18
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H6'1    1 C6'
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HN21    1 N22
CONECT     HN22    1 N22
CONECT     HN11    1 N20
CONECT     HN12    1 N20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    TAB             59
HETNAM     TAB ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-
HETNAM   2 TAB 5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
FORMUL      TAB    C23 H26 Cl1 N7 O2

RESIDUE   TAC     56
CONECT      C1     3 O1   C2   C1C
CONECT      O1     1 C1
CONECT      C2     3 C1   C21  C3
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 HN21 HN22
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   N4   C41  H4
CONECT      N4     3 C4   C42  C43
CONECT      C42    4 N4  H421 H422 H423
CONECT      C43    4 N4  H431 H432 H433
CONECT      C41    4 C4   C5   C1C  H41
CONECT      C5     4 C41  C51 H51A  H52
CONECT      C51    4 C5   C6   C1B  H51
CONECT      C6     4 C51  C62  O6   C61
CONECT      C62    4 C6  H621 H622 H623
CONECT      O6     2 C6   HO6
CONECT      C61    3 C6   C7   C1A
CONECT      C7     3 C61  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  HO1
CONECT      C1A    3 C61  C10  C11
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C51  C11  C12
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  HO2
CONECT      C1C    4 C1   C41  C12  O1C
CONECT      O1C    2 C1C  HOC
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H41    1 C41
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H51    1 C51
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      HO1    1 O10
CONECT      HO2    1 O12
CONECT      HOC    1 O1C
END   
HET    TAC             56
HETNAM     TAC TETRACYCLINE
FORMUL      TAC    C22 H24 N2 O8

RESIDUE   TAD     70
CONECT      PA     4 O1A  O2A  O5B  C3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C3     4 PA   PN   H31  H32
CONECT      PN     4 C3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HON2
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  C2N  H1D
CONECT      C2N    3 C1D  N3N  S1N
CONECT      N3N    2 C2N  C4N
CONECT      C4N    3 N3N  C5N  C6N
CONECT      C5N    3 C4N  S1N  H5N
CONECT      S1N    2 C2N  C5N
CONECT      C6N    3 C4N  O6N  N6N
CONECT      O6N    1 C6N
CONECT      N6N    3 C6N H61N H62N
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
xxCONECT     HON2    1 O2N
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H5N    1 C5N
CONECT     H61N    1 N6N
CONECT     H62N    1 N6N
END   
HET    TAD             70
HETNAM     TAD BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEO
HETNAM   2 TAD TIDE
FORMUL      TAD    C20 H27 N7 O13 P2 S1

RESIDUE   TAE     35
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  C4'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 N1   C2'  H1' H1'A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 C1'  C3'  H2'
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      C3'    3 C2'  C4'  H3'
CONECT      O3A    2 PA   PB
CONECT      O3B    1 PB
CONECT      C4'    4 PA   C3'  H4' H4'A
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
END   
HET    TAE             35
HETNAM     TAE N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE
FORMUL      TAE    C9 H14 N2 O8 P2

RESIDUE   TAF     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      F2'    1 C2'
CONECT      C2'    4 F2'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO'3
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
END   
HET    TAF             36
HETNAM     TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-PHOSPHA
HETNAM   2 TAF TE
FORMUL      TAF    C10 H14 F1 N2 O8 P1

RESIDUE   TAG     24
CONECT      C1     4 O1   C2   H11  H12
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
END   
HET    TAG             24
HETNAM     TAG D-tagatose
FORMUL      TAG    C6 H12 O6

RESIDUE   TAK     55
CONECT      C1     4 C2   N1   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   N1   H5   H5A
CONECT      N1     3 C1   C5   C6
CONECT      C6     4 N1   C7   H6   H6A
CONECT      C7     4 C6   O1   H7   H7A
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   C9   C11
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C13  H10
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C10  C12  C14
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  N3   H15
CONECT      C16    3 C14  N2   H16
CONECT      N2     2 C16  C17
CONECT      C17    3 N2   N3   C19
CONECT      N3     3 C15  C17  N4
CONECT      N4     2 N3   C18
CONECT      C18    3 N4   C19  H18
CONECT      C19    3 C17  C18  C20
CONECT      C20    3 C19  C21  C24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N5   H22
CONECT      N5     2 C22  C23
CONECT      C23    3 N5   C24  H23
CONECT      C24    3 C20  C23  H24
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    TAK             55
HETSYN     TAK Dorsomorphin
HETNAM     TAK 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyra
HETNAM   2 TAK zolo[1,5-a]pyrimidine
FORMUL      TAK    C24 H25 N5 O1

RESIDUE   TAL     36
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C6'  C4'  H1
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     4 C6   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H3
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H4
CONECT      H5'    1 O5'
CONECT      H1     1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H2'    1 C2'
CONECT      H3     1 O2'
CONECT      H3'    1 C3'
CONECT      H4     1 O3'
END   
HET    TAL             36
HETNAM     TAL 9-(6-DEOXY-ALPHA-L-TALOFURANOSYL)-6-METHYLPURINE
FORMUL      TAL    C12 H16 N4 O4

RESIDUE   TAM     28
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    C4   H11  H12
CONECT      C2     4 C    C5   H21  H22
CONECT      C3     4 C    C6   H31  H32
CONECT      C4     4 C1   O4   H41  H42
CONECT      C5     4 C2   O5   H51  H52
CONECT      C6     4 C3   O6   H61  H62
CONECT      N      3 C    HN1  HN2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    TAM             28
HETNAM     TAM TRIS(HYDROXYETHYL)AMINOMETHANE
FORMUL      TAM    C7 H17 N1 O3

RESIDUE   TAN     15
CONECT      C      2 N    C2
CONECT      N      1 C
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C    C1   C3   C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
END   
HET    TAN             15
HETSYN     TAN Trimethylacetonitrile
HETNAM     TAN 2,2-dimethylpropanenitrile
FORMUL      TAN    C5 H9 N1

RESIDUE   TAO    124
CONECT      C53    4 O50 H531 H532 H533
CONECT      O50    2 C53  C48
CONECT      C48    4 O50  C42  C51  H48
CONECT      C42    4 C48  C36 H421 H422
CONECT      C36    4 C42  O43  O30  H36
CONECT      O43    2 C36  C49
CONECT      C49    4 O43  C52  C51  H49
CONECT      C52    4 C49 H521 H522 H523
CONECT      C51    4 C48  C49  O54  H51
CONECT      O54    2 C51  C55
CONECT      C55    3 O54  O57  C56
CONECT      O57    1 C55
CONECT      C56    4 C55 H561 H562 H563
CONECT      O30    2 C36  C26
CONECT      C26    4 O30  C31  C19  H26
CONECT      C31    4 C26  C27  C37  H31
CONECT      C27    3 C31  O32  O23
CONECT      O32    1 C27
CONECT      O23    2 C27  C17
CONECT      C17    4 O23  C22  C12  H17
CONECT      C22    4 C17 H221 H222 H223
CONECT      C12    4 C17  C16  C9   H12
CONECT      C16    4 C12 H161 H162 H163
CONECT      C9     4 C12  O11  C4   H9
CONECT      O11    2 C9   C15
CONECT      C15    3 O11  O21  C20
CONECT      O21    1 C15
CONECT      C20    4 C15 H201 H202 H203
CONECT      C4     4 C9   C2   C8   H4
CONECT      C2     3 C4   O1   C3
CONECT      O1     1 C2
CONECT      C3     4 C2   O6   C5   C7
CONECT      O6     2 C3   C5
CONECT      C5     4 C3   O6  H51A  H52
CONECT      C7     4 C3   C10  H71  H72
CONECT      C10    4 C7   C13  C14  H10
CONECT      C13    4 C10 H131 H132 H133
CONECT      C14    4 C10  O18  C19  H14
CONECT      O18    2 C14  C24
CONECT      C24    4 O18  O29  C28  H24
CONECT      O29    2 C24  C35
CONECT      C35    4 O29  C41  C40  H35
CONECT      C41    4 C35 H411 H412 H413
CONECT      C40    4 C35  C34 H401 H402
CONECT      C34    4 C40  N39  C28  H34
CONECT      N39    3 C34  C46  C47
CONECT      C46    4 N39 H461 H462 H463
CONECT      C47    4 N39 H471 H472 H473
CONECT      C28    4 C24  C34  O33  H28
CONECT      O33    2 C28  C38
CONECT      C38    3 O33  O45  C44
CONECT      O45    1 C38
CONECT      C44    4 C38 H441 H442 H443
CONECT      C19    4 C26  C14  C25  H19
CONECT      C25    4 C19 H251 H252 H253
CONECT      C8     4 C4   H81  H82  H83
CONECT      C37    4 C31 H371 H372 H373
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT      H48    1 C48
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H36    1 C36
CONECT      H49    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT      H51    1 C51
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H9     1 C9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H4     1 C4
CONECT     H51A    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H10    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H35    1 C35
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT      H34    1 C34
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT      H28    1 C28
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H19    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    TAO            124
HETSYN     TAO (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,
HETSYN   2 TAO 6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]
HETSYN   3 TAO -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-
HETSYN   4 TAO D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,1
HETSYN   5 TAO 0-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
HETNAM     TAO TROLEANDOMYCIN
FORMUL      TAO    C41 H67 N1 O15

RESIDUE   TAP     76
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B  P2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  S7N  N7N
CONECT      S7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      P2B    4 O2B  O1X  O2X  O3X
CONECT      O1X    1 P2B
CONECT      O2X    2 P2B HOP2
CONECT      O3X    2 P2B HOP3
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
xxCONECT     HOP2    1 O2X
xxCONECT     HOP3    1 O3X
END   
HET    TAP             76
HETSYN     TAP TATP
HETNAM     TAP 7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
FORMUL      TAP    C21 H28 N7 O16 P3 S1

RESIDUE   TAQ     22
CONECT      C6     3 N4   C1   C5
CONECT      N4     3 C6  H4N1 H4N2
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N3   C4
CONECT      N3     2 C3   C8
CONECT      C8     3 N3   N2   N1
CONECT      N2     3 C8  H2N1 H2N2
CONECT      N1     2 C8   C7
CONECT      C7     3 N1   C4   NAA
CONECT      C4     3 C3   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT      NAA    3 C7  HAA1 HAA2
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H5     1 C5
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    TAQ             22
HETNAM     TAQ 2,4,6-TRIAMINOQUINAZOLINE
FORMUL      TAQ    C8 H9 N5

RESIDUE   TAR     16
CONECT      O1     1 C1
CONECT      O11    2 C1   HO1
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   HO4
CONECT      HO1    1 O11
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O41
END   
HET    TAR             16
HETNAM     TAR D(-)-TARTARIC ACID
FORMUL      TAR    C4 H6 O6

RESIDUE   TAS      7
CONECT      AS     3 O1   O2   O3
CONECT      O1     2 AS   H11
CONECT      O2     2 AS   H21
CONECT      O3     2 AS   H31
CONECT      H11    1 O1
CONECT      H21    1 O2
CONECT      H31    1 O3
END   
HET    TAS              7
HETNAM     TAS TRIHYDROXYARSENITE(III)
FORMUL      TAS    As1 H3 O3

RESIDUE   TAT     47
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   H2   H3
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H4
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 S1G  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      PG     4 O1A  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H5
CONECT      O1A    2 PG   H6
CONECT      O1B    1 PB
CONECT      S1G    2 PA   H7
CONECT      C2'    4 C1'  O2'  C3'  H8
CONECT      O2'    2 C2'  H9
CONECT      O2A    1 PA
CONECT      O2B    2 PB   H10
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG   H13
CONECT      C4'    4 C3'  O4'  C5'  H14
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H15  H16
CONECT      O5'    2 PA   C5'
CONECT      H1     1 C2
CONECT      H2     1 N6
CONECT      H3     1 N6
CONECT      H4     1 C8
CONECT      H5     1 C1'
CONECT      H6     1 O1A
CONECT      H7     1 S1G
CONECT      H8     1 C2'
CONECT      H9     1 O2'
xxCONECT      H10    1 O2B
CONECT      H11    1 C3'
CONECT      H12    1 O3'
xxCONECT      H13    1 O3G
CONECT      H14    1 C4'
CONECT      H15    1 C5'
CONECT      H16    1 C5'
END   
HET    TAT             47
HETNAM     TAT ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE
FORMUL      TAT    C10 H16 N5 O12 P3 S1

RESIDUE   TAU     14
CONECT      C1     4 C2   N1  H1C1 H1C2
CONECT      C2     4 C1   S   H2C1 H2C2
CONECT      N1     3 C1  H1N1 H1N2
CONECT      S      4 C2   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     2 S    H2
CONECT      O3     1 S
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H1N1    1 N1
CONECT     H1N2    1 N1
CONECT      H2     1 O2
END   
HET    TAU             14
HETNAM     TAU 2-AMINOETHANESULFONIC ACID
FORMUL      TAU    C2 H7 N1 O3 S1

RESIDUE   TAV     72
CONECT      C1     3 C2   C6   S18
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C9     3 C3   C14  H9
CONECT      C10    3 C4   C13  H10
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      S18    4 C1   O19  N20  O54
CONECT      O19    1 S18
CONECT      N20    3 S18  C23  H20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N20  C22  C24
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  O51
CONECT      C29    3 C24  N49  O50
CONECT      S31    4 C45  O51  O52  O53
CONECT      C32    3 C33  C37  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C41
CONECT      C35    3 C34  C36  C42
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C41    3 C34  C46  H41
CONECT      C42    3 C35  C45  H42
CONECT      C45    3 S31  C42  C46
CONECT      C46    3 C41  C45  H46
CONECT      N49    3 C29  C56  C57
CONECT      O50    1 C29
CONECT      O51    2 C26  S31
CONECT      O52    1 S31
CONECT      O53    1 S31
CONECT      O54    1 S18
CONECT      C56    4 N49 H561 H562 H563
CONECT      C57    4 N49  C61  C67  H57
CONECT      C61    3 C57  O62  O63
CONECT      O62    2 C61  H62
CONECT      O63    1 C61
CONECT      C64    3 O65  O66  C67
CONECT      O65    2 C64  H65
CONECT      O66    1 C64
CONECT      C67    4 C57  C64 H671 H672
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT      H46    1 C46
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
CONECT      H57    1 C57
CONECT      H62    1 O62
CONECT      H65    1 O65
CONECT     H671    1 C67
CONECT     H672    1 C67
END   
HET    TAV             72
HETSYN     TAV (S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHT
HETSYN   2 TAV HALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID
HETNAM     TAV N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHY
HETNAM   2 TAV LSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID
FORMUL      TAV    C32 H26 N2 O10 S2

RESIDUE   TAX     58
CONECT      CA     4 CB   C14  HA1  HA2
CONECT      CB     4 CA   HB1  HB2  HB3
CONECT      OL     2 CA1  C1
CONECT      CA1    4 OL   CB1 HA11 HA12
CONECT      CB1    4 CA1  NI  HB11 HB12
CONECT      C1     3 OL   C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C1   C5   H6
CONECT      C4     3 C3   C5   C7
CONECT      C7     3 C4   C8   C14
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 CA   C7   C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      NI     4 CB1  C21  C22  HI
CONECT      C21    4 NI  H211 H212 H213
CONECT      C22    4 NI  H221 H222 H223
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HA11    1 CA1
CONECT     HA12    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HI     1 NI
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    TAX             58
HETSYN     TAX CIS FORM OF TAMOXIFEN
HETNAM     TAX (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHY
HETNAM   2 TAX LETHANAMINIUM
FORMUL      TAX    C26 H30 N1 O1 1+

RESIDUE   TAY     18
CONECT      CAA    4 CAG  HAA HAAA HAAB
CONECT      CAB    4 CAG  HAB HABA HABB
CONECT      CAC    4 CAG  HAC HACA HACB
CONECT      NAD    3 CAF HNAD HNAA
CONECT      OAE    1 CAF
CONECT      CAF    3 NAD  OAE  CAG
CONECT      CAG    4 CAA  CAB  CAC  CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HNAD    1 NAD
CONECT     HNAA    1 NAD
END   
HET    TAY             18
HETSYN     TAY Trimethylacetamide
HETNAM     TAY 2,2-dimethylpropanamide
FORMUL      TAY    C5 H11 N1 O1

RESIDUE   TAZ     32
CONECT      S1     4 C2   C5   O12  O13
CONECT      C2     4 S1   C3   C20  C14
CONECT      C3     4 C2   C9   N4   HC3
CONECT      C5     4 S1   C6   N4  HC51
CONECT      C6     4 C5   C7  HC61 HC62
CONECT      C7     3 C6   N4   O8
CONECT      C9     3 C3   O10  O11
CONECT      N4     3 C3   C5   C7
CONECT      C20    4 C2  H201 H202 H203
CONECT      C14    4 C2   N15 H141 H142
CONECT      C19    3 C18  N17 H191
CONECT      C18    3 C19  N15 H181
CONECT      N15    3 C14  C18  N16
CONECT      N16    2 N15  N17
CONECT      N17    2 C19  N16
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      O8     1 C7
CONECT      O10    1 C9
CONECT      O11    2 C9   H11
CONECT      HC3    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H11    1 O11
END   
HET    TAZ             32
HETNAM     TAZ TAZOBACTAM
FORMUL      TAZ    C10 H12 N4 O5 S1

RESIDUE    TB      1
END   
HET    TB               1
HETNAM     TB  TERBIUM(III) ION
FORMUL      TB     Tb1 3+

RESIDUE   TB0     15
CONECT      C      1 N
CONECT      N      2 C    C2
CONECT      C2     4 N    C4   C3   C1
CONECT      C4     4 C2   H4   H4A  H4B
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
END   
HET    TB0             15
HETNAM     TB0 tert-butyl isocyanide
FORMUL      TB0    C5 H9 N1

RESIDUE   TB1     30
CONECT      C2     3 C5   C1   H2
CONECT      C5     3 C2   C8   H5
CONECT      C8     3 C5   C6   H8
CONECT      C6     3 C8   C3   H6
CONECT      C3     3 C6   C1   H3
CONECT      C1     3 C2   C3   C4
CONECT      C4     4 C1   O2   H41  H42
CONECT      O2     2 C4   C11
CONECT      C11    4 O2   C9   C7   H11
CONECT      C9     3 C11  O5   O1
CONECT      O5     2 C9   HO5
CONECT      O1     1 C9
CONECT      C7     4 C11  C10  N    H7
CONECT      C10    3 C7   O4   O3
CONECT      O4     1 C10
CONECT      O3     2 C10  HO3
CONECT      N      3 C7   HN1  HN2
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H11    1 C11
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      HO3    1 O3
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    TB1             30
HETSYN     TB1 D,L-THREO-BENZYLOXYASPARTATE
HETNAM     TB1 (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID
FORMUL      TB1    C11 H13 N1 O5

RESIDUE   TB2     29
CONECT      C1     3 O1   C2   H1
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 C6   C10  C11  C12
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C9   H11 H11A H11B
CONECT      C12    4 C9   H12 H12A H12B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    TB2             29
HETNAM     TB2 (4-tert-butylphenyl)acetaldehyde
FORMUL      TB2    C12 H16 O1

RESIDUE   TB6     17
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C6   O10  H2
CONECT      C6     4 C2   P7   H6   H6A
CONECT      P7     4 C6   O12  O13  O14
CONECT      O10    2 C2  HO10
CONECT      O12    2 P7  HO12
CONECT      O13    2 P7  HO13
CONECT      O14    1 P7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT     HO10    1 O10
xxCONECT     HO12    1 O12
xxCONECT     HO13    1 O13
END   
HET    TB6             17
HETNAM     TB6 [(2R)-2-hydroxypropyl]phosphonic acid
FORMUL      TB6    C3 H9 O4 P1

RESIDUE   TB7     42
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      O5     2 C2   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   C11
CONECT      C9     4 N8   C10 H91C H92C
CONECT      C10    4 C9   C11  N12  H10
CONECT      C11    4 N8   C10 H111 H112
CONECT      N12    3 C10  C13  H12
CONECT      C13    3 N12  N14  N23
CONECT      N14    3 C13  C15  H14
CONECT      C15    3 N14  O16  C17
CONECT      O16    1 C15
CONECT      C17    3 C15  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  N23
CONECT      N23    2 C13  C22
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H12    1 N12
CONECT      H14    1 N14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    TB7             42
HETNAM     TB7 TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMI
HETNAM   2 TB7 NO]AZETIDINE-1-CARBOXYLATE
FORMUL      TB7    C15 H19 N5 O3

RESIDUE   TB9     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  C9   H8
CONECT      CL9    1 C9
CONECT      C9     3 C8   CL9  C10
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TB9             41
HETNAM     TB9 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TB9 HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TB9    C16 H20 Cl1 N3 S1

RESIDUE   TBA     53
CONECT      N1     4 C11  C21  C31  C41
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C21    4 N1   C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C41    4 N1   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13 H141 H142 H143
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23 H241 H242 H243
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    TBA             53
HETNAM     TBA TETRABUTYLAMMONIUM ION
FORMUL      TBA    C16 H36 N1 1+

RESIDUE   TBC     37
CONECT      C10    4 C9   C1A H101 H102
CONECT      C2A    3 C2B  C1   C12
CONECT      C2B    3 C2A  C3A  C2C
CONECT      C9     4 C10  C8   O9   H9
CONECT      C11    3 C12  C1B  H11
CONECT      C1     3 C2A  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C3A  H3
CONECT      C3A    3 C2B  C3   C4
CONECT      C4     3 C3A  C5   H4
CONECT      C5     3 C4   C5A  H5
CONECT      C5A    3 C5   C2C  C6
CONECT      C2C    3 C2B  C5A  C1B
CONECT      C12    3 C2A  C11  H12
CONECT      C1B    3 C11  C2C  C1A
CONECT      C6     3 C5A  C6A  H6
CONECT      C6A    3 C6   C1A  C7
CONECT      C1A    3 C10  C1B  C6A
CONECT      C7     4 C6A  C8   H72  H71
CONECT      C8     4 C9   C7   H81  H82
CONECT      O9     2 C9   HO9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HO9    1 O9
END   
HET    TBC             37
HETNAM     TBC (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
FORMUL      TBC    C20 H16 O1

RESIDUE   TBD     44
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    2 PB  H1BO
CONECT      O2B    2 PB  H2BO
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  B1A  O2A  O5'
CONECT      B1A    4 PA   H1B  H2B  H3B
CONECT      O2A    2 PA  H2AO
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2' H1'C
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   HC6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5  HCA1 HCA2 HCA3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3' H3'C
CONECT      O3'    2 C3' H3'O
xxCONECT     H1BO    1 O1B
xxCONECT     H2BO    1 O2B
CONECT      H1B    1 B1A
CONECT      H2B    1 B1A
CONECT      H3B    1 B1A
xxCONECT     H2AO    1 O2A
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      HC6    1 C6
CONECT      HN3    1 N3
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
END   
HET    TBD             44
HETNAM     TBD 2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER 
HETNAM   2 TBD RP)
FORMUL      TBD    C10 H19 B1 N2 O10 P2

RESIDUE   TBE     34
CONECT      S1     4 O12  O13  C2   HS1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C2     4 S1   C3   C20  C14
CONECT      C3     4 C2   N4   C9   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C20    4 C2  H201 H202 H203
CONECT      C14    4 C2   N15 H141 H142
CONECT      N15    3 C14  N16  C19
CONECT      N16    2 N15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 N15  C18  H19
CONECT      C9     3 C3   O10  O11
CONECT      O10    2 C9   H10
CONECT      O11    1 C9
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H10    1 O10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HS1    1 S1
END   
HET    TBE             34
HETNAM     TBE TAZOBACTAM INTERMEDIATE
FORMUL      TBE    C10 H14 N4 O5 S1

RESIDUE   TBF     17
CONECT      C      3 O1   O    H
CONECT      O1     1 C
CONECT      O      2 C    C'
CONECT      C'     4 O    C1   C2   C3
CONECT      C1     4 C'   H11  H12  H13
CONECT      C2     4 C'   H21  H22  H23
CONECT      C3     4 C'   H31  H32  H33
CONECT      H      1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TBF             17
HETSYN     TBF TERTIARY BUTOXY CARBONYL
HETNAM     TBF TERT-BUTYL FORMATE
FORMUL      TBF    C5 H10 O2

RESIDUE   TBG     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    TBG             22
HETNAM     TBG 3-methyl-L-valine
FORMUL      TBG    C6 H13 N1 O2

RESIDUE   TBH     90
CONECT      O43    1 C27
CONECT      C27    3 O43  O42  C6
CONECT      O42    2 C27 H421
CONECT      C6     3 C27  C5   C1
CONECT      C5     3 C6   C4   H51
CONECT      C1     3 C6   O9   C2
CONECT      O9     2 C1   C23
CONECT      C23    4 O9   C24 H231 H232
CONECT      C24    3 C23  O25  O26
CONECT      O25    1 C24
CONECT      O26    2 C24 H261
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C11  N10  H81
CONECT      C11    4 C8   N13  O14 H111
CONECT      N13    3 C11  C15 H131
CONECT      C15    4 N13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18 H191 H192 H193
CONECT      O14    2 C11 H141
CONECT      N10    3 C8   C12 H101
CONECT      C12    4 N10  O20  C21 H121
CONECT      O20    2 C12 H201
CONECT      C21    4 C12  N22  C28 H211
CONECT      N22    3 C21  C35 H221
CONECT      C35    4 N22  O36  O37 H351
CONECT      O36    2 C35 H361
CONECT      O37    2 C35  C38
CONECT      C38    4 O37  C40  C39  C41
CONECT      C40    4 C38 H401 H402 H403
CONECT      C39    4 C38 H391 H392 H393
CONECT      C41    4 C38 H411 H412 H413
CONECT      C28    4 C21  C29 H281 H282
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT     H421    1 O42
CONECT      H51    1 C5
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 O26
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT     H111    1 C11
CONECT     H131    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H141    1 O14
CONECT     H101    1 N10
CONECT     H121    1 C12
CONECT     H201    1 O20
CONECT     H211    1 C21
CONECT     H221    1 N22
CONECT     H351    1 C35
CONECT     H361    1 O36
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
END   
HET    TBH             90
HETSYN     TBH PNU177836
HETNAM     TBH 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-
HETNAM   2 TBH 3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2
HETNAM   3 TBH -CARBOXYMETHOXY-BENZOIC ACID
FORMUL      TBH    C31 H47 N3 O9

RESIDUE   TBI     34
CONECT      C18    3 C19  N15  H18
CONECT      C19    3 C18  N17  H19
CONECT      N17    2 C19  N16
CONECT      N16    2 N17  N15
CONECT      N15    3 C18  N16  C14
CONECT      C14    4 N15  C2  H141 H142
CONECT      C2     4 C14  S1   C20  C3
CONECT      S1     4 C2   O12  O13  HS1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      C20    4 C2  H201 H202 H203
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O11  O10
CONECT      O11    1 C9
CONECT      O10    2 C9   H10
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H77
CONECT      O8     1 C7
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT      H10    1 O10
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H77    1 C7
CONECT      HS1    1 S1
END   
HET    TBI             34
HETNAM     TBI TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
FORMUL      TBI    C10 H14 N4 O5 S1

RESIDUE   TBL     30
CONECT      O4     1 S1
CONECT      S1     4 O4   O3   N1   C3
CONECT      O3     1 S1
CONECT      N1     3 S1   C2   HN1
CONECT      C2     4 N1   C10  C1   H2
CONECT      C10    4 C2   H10 H10A H10B
CONECT      C1     3 C2   O2   O1
CONECT      O2     1 C1
CONECT      O1     2 C1   HO1
CONECT      C3     3 S1   C4   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C8   O5
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C3   C8   H9
CONECT      O5     2 C6   C7
CONECT      C7     4 O5   H7   H7A  H7B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    TBL             30
HETSYN     TBL (R)-2-(4-methoxyphenylsulfonamido)propanoic acid
HETNAM     TBL N-[(4-methoxyphenyl)sulfonyl]-D-alanine
FORMUL      TBL    C10 H13 N1 O5 S1

RESIDUE   TBM     36
CONECT      N      3 CT   CN   CA
CONECT      CT     4 N   HCT1 HCT2 HCT3
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD22 HD23
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    TBM             36
HETNAM     TBM 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TBM    C11 H21 N1 O3

RESIDUE   TBN     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H8
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  HN61 HN62
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    TBN             33
HETSYN     TBN 7-DEAZAADENOSINE
HETNAM     TBN '2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETH
HETNAM   2 TBN YL-TETRAHYDRO-FURAN-3,4-DIOL
FORMUL      TBN    C11 H14 N4 O4

RESIDUE   TBO     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  CL8  C9
CONECT      CL8    1 C8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TBO             41
HETSYN     TBO TBO 8; TIBO R86183
HETNAM     TBO 5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TBO HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TBO    C16 H20 Cl1 N3 S1

RESIDUE   TBP     13
CONECT      O1     2 C1   H1
CONECT      C1     3 O1   C2   C6
CONECT      C2     3 C1   C3   BR2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   BR4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   BR6
CONECT      BR2    1 C2
CONECT      BR4    1 C4
CONECT      BR6    1 C6
CONECT      H1     1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TBP             13
HETNAM     TBP 2,4,6-TRIBROMOPHENOL
FORMUL      TBP    C6 H3 Br3 O1

RESIDUE   TBR     18
CONECT      BR1    2 TA1  TA2
CONECT      BR2    2 TA1  TA3
CONECT      BR3    2 TA1  TA5
CONECT      BR4    2 TA1  TA6
CONECT      BR5    2 TA2  TA3
CONECT      BR6    2 TA3  TA5
CONECT      BR7    2 TA4  TA5
CONECT      BR8    2 TA4  TA6
CONECT      BR9    2 TA2  TA4
CONECT      BRA    2 TA3  TA4
CONECT      BRB    2 TA5  TA6
CONECT      BRC    2 TA2  TA6
END   
HET    TBR             18
HETSYN     TBR DODECABROMOHEXATANTALUM
HETNAM     TBR HEXATANTALUM DODECABROMIDE
FORMUL      TBR    Br12 Ta6

RESIDUE   TBS     14
CONECT      C1     3 C2   C4  BR11
CONECT      C2     3 C1   C3  BR12
CONECT      C3     3 C2   C7  BR13
CONECT      C4     3 C1   C6  BR10
CONECT      N5     3 C6   N9   H51
CONECT      C6     3 C4   N5   C7
CONECT      C7     3 C3   C6   N8
CONECT      N8     2 C7   N9
CONECT      N9     2 N5   N8
CONECT     BR10    1 C4
CONECT     BR11    1 C1
CONECT     BR12    1 C2
CONECT     BR13    1 C3
CONECT      H51    1 N5
END   
HET    TBS             14
HETSYN     TBS TETRABROMO-2-BENZOTRIAZOLE
HETNAM     TBS 4,5,6,7-TETRABROMOBENZOTRIAZOLE
FORMUL      TBS    C6 H1 Br4 N3

RESIDUE   TBT     37
CONECT      C4C    4 C9C  C4A H4C1 H4C2
CONECT      C9C    4 C4C  O3   C8B  H9C
CONECT      O3     2 C9C  H3
CONECT      C8B    4 C9C  O2   C3B  H8B
CONECT      O2     2 C8B  HO2
CONECT      C3B    4 C8B  O1   C3A  H3B
CONECT      O1     2 C3B  H1
CONECT      C3A    3 C3B  C4A  C10
CONECT      C2A    3 C1A  C5B  H2A
CONECT      C4A    3 C4C  C3A  C5A
CONECT      C1A    3 C2A  C11  H1A
CONECT      C5A    3 C4A  C4B  H5A
CONECT      C4B    3 C5A  C9B  C11
CONECT      C6A    3 C7A  C5B  H6A
CONECT      C7A    3 C6A  C8A  H7A
CONECT      C8A    3 C7A  C9A  H8A
CONECT      C5B    3 C2A  C6A  C9B
CONECT      C9B    3 C4B  C5B  C9A
CONECT      C11    3 C1A  C4B  C10
CONECT      C9A    3 C8A  C9B  H9A
CONECT      C10    3 C3A  C11  H10
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT      H9C    1 C9C
CONECT      H3     1 O3
CONECT      H8B    1 C8B
CONECT      HO2    1 O2
CONECT      H3B    1 C3B
CONECT      H1     1 O1
CONECT      H2A    1 C2A
CONECT      H1A    1 C1A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT      H7A    1 C7A
CONECT      H8A    1 C8A
CONECT      H9A    1 C9A
CONECT      H10    1 C10
END   
HET    TBT             37
HETNAM     TBT 8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRACENE-8,9,10-TRIOL
FORMUL      TBT    C18 H16 O3

RESIDUE   TBU     15
CONECT      O      2 C    HO
CONECT      C      4 O    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TBU             15
HETSYN     TBU 2-METHYL-2-PROPANOL
HETNAM     TBU TERTIARY-BUTYL ALCOHOL
FORMUL      TBU    C4 H10 O1

RESIDUE   TBV     93
CONECT      CHA    4 C1A  C4D HHA1 HHA2
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHD    4 C4C  C1D HHD1 HHD2
CONECT      NA     3 C1A  C4A  HA1
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      NB     3 C1B  C4B  HB
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 NB   C3B  OB
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 C1C  C4C  HC
CONECT      C1C    3 NC   C2C  OC
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 C1D  C4D  HD
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      OC     2 C1C  C44
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      C46    4 C44 H461 H462 H463
CONECT      CGD    3 CBD  O2D  O1D
CONECT      O2D    1 CGD
CONECT      O1D    2 CGD  H1D
CONECT      C47    4 C44 H471 H472 H473
CONECT      C44    4 OC   C46  C47  C45
CONECT      OB     1 C4B
CONECT      C45    4 C44 H451 H452 H453
CONECT     HHA1    1 CHA
CONECT     HHA2    1 CHA
CONECT      HHB    1 CHB
CONECT     HHD1    1 CHD
CONECT     HHD2    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT      HB     1 NB
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HC     1 NC
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HD     1 ND
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H473    1 C47
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT      HA1    1 NA
END   
HET    TBV             93
HETSYN     TBV BILIVERDIN
HETNAM     TBV 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2-
HETNAM   2 TBV METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL-
HETNAM   3 TBV 1H-PYRROL-2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO
HETNAM   4 TBV -PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPA
HETNAM   5 TBV NOIC ACID
FORMUL      TBV    C37 H46 N4 O6

RESIDUE   TBY     40
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C10    4 C11  SN1  H10 H10A
CONECT      SN1    3 C10  C2   C6
CONECT      C2     4 SN1  C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 SN1  C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
END   
HET    TBY             40
HETSYN     TBY tributyltin
HETNAM     TBY tributylstannanyl
FORMUL      TBY    C12 H27 Sn1

RESIDUE   TBZ     70
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      C1     4 N1   C2   C4   H1
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2   C3   C5
CONECT      C3     4 N2   C4  H31A  H32
CONECT      C4     4 C1   C3   H41  H42
CONECT      C5     3 N2   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   N3
CONECT      C8     3 C7   C9   N4
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      N3     3 C7   C11  HN3
CONECT      C11    3 N3   N4   C12
CONECT      N4     2 C8   C11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  N6
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N5     3 C14  C18  HN5
CONECT      C18    3 N5   N6   C19
CONECT      N6     2 C15  C18
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  N7
CONECT      C22    3 C21  C23  N8
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      N7     3 C21  C25  HN7
CONECT      C25    3 N7   N8   C26
CONECT      N8     2 C22  C25
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  O1
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      O1     2 C29  C32
CONECT      C32    4 O1  H321 H322 H323
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      HN3    1 N3
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      HN5    1 N5
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HN7    1 N7
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TBZ             70
HETSYN     TBZ TRIBIZ; TRIS(BENZIMIDAZOLE) DERIVATIVE
HETNAM     TBZ 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2
HETNAM   2 TBZ ',5''-TRI-BENZIMIDAZOLE
FORMUL      TBZ    C32 H29 N8 O1 1+

RESIDUE   TC0     55
CONECT      C1     4 C2   C3  H11C H12C
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 C1   C2   N1   H3
CONECT      N1     3 C3   C4   H1
CONECT      C4     4 N1   C5  H41C H42C
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C10    3 C5   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C7   C9   N2
CONECT      N2     3 C8   C11  H2
CONECT      C11    3 N2   C12  N4
CONECT      C12    3 C11  C13  H12
CONECT      N4     2 C11  N3
CONECT      N3     3 N4   C13  HA
CONECT      C13    3 C12  N3   C14
CONECT      C14    3 C13  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C18  C16  C20
CONECT      C20    3 C17  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O2   C24
CONECT      O2     2 C23  HB
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  O1
CONECT      O1     2 C25  HC
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 C3
CONECT      H1     1 N1
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H2     1 N2
CONECT      H12    1 C12
CONECT      HA     1 N3
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HB     1 O2
CONECT      H24    1 C24
CONECT      HC     1 O1
END   
HET    TC0             55
HETNAM     TC0 4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PY
HETNAM   2 TC0 RAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL
FORMUL      TC0    C25 H24 N4 O2

RESIDUE   TC1     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C2   C14
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C13  N5
CONECT      C6     3 N5   C11  C7
CONECT      C14    3 N1   C13  H14
CONECT      C13    3 C4   C14  S12
CONECT      N5     3 C4   C6   H5
CONECT      C11    3 C6   S12  C10
CONECT      S12    2 C13  C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT      HP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H14    1 C14
CONECT      H5     1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TC1             43
HETNAM     TC1 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DI
HETNAM   2 TC1 AZA-PHENOTHIAZINE
FORMUL      TC1    C15 H16 N3 O7 P1 S1

RESIDUE   TC2     69
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O14
CONECT      C3     3 C2   C4   O15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  HN9
CONECT      C10    4 N9   C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13  C18
CONECT      C13    4 N12  C16  H13 H13A
CONECT      O14    2 C2  HO14
CONECT      O15    2 C3  HO15
CONECT      C16    4 C13  N17  H16 H16A
CONECT      N17    3 C16  C31 HN17
CONECT      C18    4 N12  C19  H18 H18A
CONECT      C19    4 C18  N20  H19 H19A
CONECT      N20    3 C19  C21 HN20
CONECT      C21    3 N20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  N24  C28
CONECT      N24    3 C23  C25  O29
CONECT      C25    3 N24  C26  O30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  H28
CONECT      O29    2 N24 HO29
CONECT      O30    1 C25
CONECT      C31    3 N17  O32  C33
CONECT      O32    1 C31
CONECT      C33    3 C31  C34  C38
CONECT      C34    3 C33  C35  O39
CONECT      C35    3 C34  C36  O40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C33  C37  H38
CONECT      O39    2 C34 HO39
CONECT      O40    2 C35 HO40
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HO14    1 O14
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     HO29    1 O29
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     HO39    1 O39
CONECT     HO40    1 O40
END   
HET    TC2             69
HETSYN     TC2 Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one-
HETSYN   2 TC2 6-amide
HETNAM     TC2 N-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl
HETNAM   2 TC2 )amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-car
HETNAM   3 TC2 boxamide
FORMUL      TC2    C26 H29 N5 O9

RESIDUE   TC3     18
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C1     4 C2   O3  H11C H12C
CONECT      O3     2 C1   P
CONECT      P      4 O3   O2   N    OXT
CONECT      O2     1 P
CONECT      N      3 P    C3   HN1
CONECT      C3     4 N   H31C H32C H33C
CONECT      OXT    2 P    HXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HN1    1 N
xxCONECT      HXT    1 OXT
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
END   
HET    TC3             18
HETNAM     TC3 ETHYL HYDROGEN METHYLAMIDOPHOSPHATE
FORMUL      TC3    C3 H10 N1 O3 P1

RESIDUE   TC4     61
CONECT      C1     4 C2   P1   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      C5     4 C6   O2   H51  H52
CONECT      C6     4 C5   C12  O3   H6
CONECT      C7     3 N1   O3   O4
CONECT      C8     4 C9   N1   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C6   O5  H121 H122
CONECT      C13    3 N2   O5   O6
CONECT      C14    4 C15  N2  H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      N1     3 C7   C8   H1
CONECT      N2     3 C13  C14  H2
CONECT      O1     1 P1
CONECT      O2     2 C5   P1
CONECT      O3     2 C6   C7
CONECT      O4     1 C7
CONECT      O5     2 C12  C13
CONECT      O6     1 C13
CONECT      P1     4 C1   O1   O2   HP1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      HP1    1 P1
END   
HET    TC4             61
HETNAM     TC4 BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLCARBAMOYLOXY-PROPYL 
HETNAM   2 TC4 ESTER GROUP
FORMUL      TC4    C17 H35 N2 O6 P1

RESIDUE   TC5     24
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   N   H31C H32C
CONECT      N      3 C3   P    H
CONECT      P      4 N    O2   O3   OXT
CONECT      O2     1 P
CONECT      O3     2 P    C1
CONECT      C1     4 O3   C2  H11C H12C
CONECT      C2     4 C1  H21C H22C H23C
CONECT      OXT    2 P    HXT
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H      1 N
xxCONECT      HXT    1 OXT
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
END   
HET    TC5             24
HETNAM     TC5 ETHYL HYDROGEN PROPYLAMIDOPHOSPHATE
FORMUL      TC5    C5 H14 N1 O3 P1

RESIDUE   TC6     95
CONECT      C1     3 O1   C2   S1P
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      N1A    2 C2A  C6A
CONECT      O1A    1 P1A
CONECT      P1A    4 O1A  O2A  O3A  O5B
CONECT      C1B    4 C2B  O4B  N9A  H1B
CONECT      S1P    2 C1   C2P
CONECT      C2A    3 N1A  N3A  H2A
CONECT      O2A    1 P1A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2P    4 S1P  C3P  H2P H2PA
CONECT      N3A    2 C2A  C4A
CONECT      O3A    2 P1A  P2A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O8A  O9A
CONECT      C3P    4 C2P  N4P  H3P H3PA
CONECT      C4A    3 N3A  C5A  N9A
CONECT      O4A    1 P2A
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      N4P    3 C3P  C5P HN4P
CONECT      C5A    3 C4A  C6A  N7A
CONECT      O5A    1 P2A
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 P1A  C5B
CONECT      C5P    3 N4P  O5P  C6P
CONECT      O5P    1 C5P
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN6A HN6B
CONECT      O6A    2 P2A  CCP
CONECT      C6P    4 C5P  C7P  H6P H6PA
CONECT      N7A    2 C5A  C8A
CONECT      O7A    1 P3B
CONECT      C7P    4 C6P  N8P  H7P H7PA
CONECT      C8A    3 N7A  N9A  H8A
CONECT      O8A    1 P3B
CONECT      N8P    3 C7P  C9P HN8P
CONECT      N9A    3 C1B  C4A  C8A
CONECT      O9A    1 P3B
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  HAP
CONECT      OAP    2 CAP HOAP
CONECT      CBP    4 CAP  CCP  CDP  CEP
CONECT      CCP    4 O6A  CBP  HCP HCPA
CONECT      CDP    4 CBP  HDP HDPA HDPB
CONECT      CEP    4 CBP  HEP HEPA HEPB
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2P    1 C2P
CONECT     H2PA    1 C2P
CONECT      H3B    1 C3B
CONECT      H3P    1 C3P
CONECT     H3PA    1 C3P
CONECT      H4B    1 C4B
CONECT     HN4P    1 N4P
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     HN6A    1 N6A
CONECT     HN6B    1 N6A
CONECT      H6P    1 C6P
CONECT     H6PA    1 C6P
CONECT      H7P    1 C7P
CONECT     H7PA    1 C7P
CONECT      H8A    1 C8A
CONECT     HN8P    1 N8P
CONECT      HAP    1 CAP
CONECT     HOAP    1 OAP
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT     HDPB    1 CDP
CONECT      HEP    1 CEP
CONECT     HEPA    1 CEP
CONECT     HEPB    1 CEP
END   
HET    TC6             95
HETNAM     TC6 (2E)-Hexenoyl-CoA
FORMUL      TC6    C27 H40 N7 O17 P3 S1 4-

RESIDUE   TC7     13
CONECT      C1     3 C2   C6   CL5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   CL1
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL3
CONECT      CL1    1 C4
CONECT      CL3    1 C6
CONECT      O1     2 C3   H1
CONECT      CL5    1 C1
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H1     1 O1
END   
HET    TC7             13
HETNAM     TC7 2,4,5-trichlorophenol
FORMUL      TC7    C6 H3 Cl3 O1

RESIDUE   TC8     31
CONECT      C1     4 S2   H1   H1A  H1B
CONECT      S2     2 C1   C3
CONECT      C3     3 S2   N4   N13
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   C11
CONECT      C11    3 C10  O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C3   C11  C14
CONECT      C14    3 N13  C15  C20
CONECT      C15    3 C14  F16  C17
CONECT      F16    1 C15
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C14  C19  F21
CONECT      F21    1 C20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    TC8             31
HETSYN     TC8 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3
HETSYN   2 TC8 H)-one
HETNAM     TC8 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-o
HETNAM   2 TC8 ne
FORMUL      TC8    C15 H10 F2 N2 O1 S1

RESIDUE   TC9     87
CONECT      N1     4 C2   C6   C43  H1
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 N1   C5   C36  H6
CONECT      C7     3 C4   C8   H7
CONECT      C8     3 C7   C9   O37
CONECT      C9     3 C8   C10  O11
CONECT      C10    3 C5   C9   H10
CONECT      O11    2 C9   C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  O39
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 C16  C19 H181 H182
CONECT      C19    4 C18  N20  C24  H19
CONECT      N20    4 C19  C21  C44  C45
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  C25
CONECT      C24    3 C19  C23  C28
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C27  O40
CONECT      C27    3 C26  C28  O42
CONECT      C28    3 C24  C27  O29
CONECT      O29    2 C28  C30
CONECT      C30    3 O29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      C36    4 C6   C33 H361 H362
CONECT      O37    2 C8   C38
CONECT      C38    4 O37 H381 H382 H383
CONECT      O39    2 C13  H39
CONECT      O40    2 C26  C41
CONECT      C41    4 O40 H411 H412 H413
CONECT      O42    2 C27  H42
CONECT      C43    4 N1  H431 H432 H433
CONECT      C44    4 N20 H441 H442 H443
CONECT      C45    4 N20 H451 H452 H453
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H6     1 C6
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H39    1 O39
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 C25
CONECT      H42    1 O42
CONECT      H31    1 C31
CONECT      H35    1 C35
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H1     1 N1
END   
HET    TC9             87
HETNAM     TC9 D-TUBOCURARINE
FORMUL      TC9    C37 H42 N2 O6 2+

RESIDUE   TCA     19
CONECT      C1     3 O    OXT  C2
CONECT      O      1 C1
CONECT      OXT    2 C1   HXT
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C31  H3
CONECT      C31    3 C3   C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      HXT    1 OXT
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    TCA             19
HETNAM     TCA PHENYLETHYLENECARBOXYLIC ACID
FORMUL      TCA    C9 H8 O2

RESIDUE   TCB     45
CONECT      C1     4 C2   O5   S4'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  S4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1' HO1'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      S4'    2 C1   C4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO1'    1 O1'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
END   
HET    TCB             45
HETNAM     TCB THIOCELLOBIOSE
FORMUL      TCB    C12 H22 O10 S1

RESIDUE   TCC     25
CONECT      C12    3 C11  C7  H12C
CONECT      C11    3 C12  CL2  C10
CONECT      CL2    1 C11
CONECT      C10    3 C11  C9  H10C
CONECT      C9     3 C10  CL1  C8
CONECT      CL1    1 C9
CONECT      C8     3 C9   N1   C7
CONECT      N1     3 C8   C4   HN1
CONECT      C4     3 N1   C5   C3
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   C1   HC6
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C4   C2   O1
CONECT      O1     2 C3   HO1
CONECT      C7     3 C12  C8   HC7
CONECT     H12C    1 C12
CONECT     H10C    1 C10
CONECT      HN1    1 N1
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO1    1 O1
CONECT      HC7    1 C7
END   
HET    TCC             25
HETNAM     TCC 2-(2,4-DICHLORO-PHENYLAMINO)-PHENOL
FORMUL      TCC    C12 H9 Cl2 N1 O1

RESIDUE   TCD     32
CONECT      C1     3 O21  C2   C6
CONECT      O21    2 C1   C22
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O31  C5
CONECT      O31    2 C4   C32
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C22    3 O21  N23  C27
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C24 CL25  C26
CONECT     CL25    1 C25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26 CL27
CONECT     CL27    1 C27
CONECT      C32    3 O31  N33  C37
CONECT      N33    2 C32  C34
CONECT      C34    3 N33  C35  H34
CONECT      C35    3 C34 CL35  C36
CONECT     CL35    1 C35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36 CL37
CONECT     CL37    1 C37
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H34    1 C34
CONECT      H36    1 C36
END   
HET    TCD             32
HETNAM     TCD 3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOX
HETNAM   2 TCD Y}PYRIDINE
FORMUL      TCD    C16 H8 Cl4 N2 O2

RESIDUE   TCE     31
CONECT      O16    1 C14
CONECT      C14    3 O16  O15  C5
CONECT      O15    2 C14 HO15
CONECT      C5     4 C14  C2   H5   H5A
CONECT      C2     4 C5   P    H2   H2A
CONECT      P      3 C2   C3   C1
CONECT      C3     4 P    C6   H3   H3A
CONECT      C6     4 C3   C8   H6   H6A
CONECT      C8     3 C6   O10  O9
CONECT      O10    1 C8
CONECT      O9     2 C8   HO9
CONECT      C1     4 P    C4   H1   H1A
CONECT      C4     4 C1   C11  H4   H4A
CONECT      C11    3 C4   O12  O13
CONECT      O12    2 C11 HO12
CONECT      O13    1 C11
CONECT     HO15    1 O15
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO9    1 O9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT     HO12    1 O12
END   
HET    TCE             31
HETSYN     TCE 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
HETNAM     TCE 3,3',3''-phosphanetriyltripropanoic acid
FORMUL      TCE    C9 H15 O6 P1

RESIDUE   TCF     22
CONECT      C1B    3 O1B  C2B  NXT
CONECT      O1B    1 C1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  CB1 H3B1 H3B2
CONECT      CB1    3 C3B  CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB3  CB5  BR
CONECT      BR     1 CB4
CONECT      NXT    3 C1B HXT1 HXT2
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
END   
HET    TCF             22
HETSYN     TCF PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE
HETNAM     TCF 3-(4-BROMOPHENYL)PROPANAMIDE
FORMUL      TCF    C9 H10 Br1 N1 O1

RESIDUE   TCG    116
CONECT      O73    1 C73
CONECT      C73    3 O73  C83  N23
CONECT      C83    4 C73  H1   H2   H3
CONECT      N23    3 C73  C23  H4
CONECT      C23    4 N23  C33  C13  H5
CONECT      C33    4 C23  O33  C43  H6
CONECT      O33    2 C33  H7
CONECT      C43    4 C33  C53  O43  H8
CONECT      C53    4 C43  C63  O53  H9
CONECT      C63    4 C53  O63  H10  H11
CONECT      O63    2 C63  H12
CONECT      O53    2 C53  C13
CONECT      C13    4 C23  O53  O13  H13
CONECT      O13    2 C13  H14
CONECT      O43    2 C43  C12
CONECT      C12    4 O43  O52  C22  H15
CONECT      O52    2 C12  C52
CONECT      C52    4 O52  C62  C42  H16
CONECT      C62    4 C52  O62  H17  H18
CONECT      O62    2 C62  H19
CONECT      C42    4 C52  C32  O42  H20
CONECT      C32    4 C42  O32  C22  H21
CONECT      O32    2 C32  H22
CONECT      C22    4 C12  C32  N22  H23
CONECT      N22    3 C22  C72  H24
CONECT      C72    3 N22  C82  O72
CONECT      C82    4 C72  H25  H26  H27
CONECT      O72    1 C72
CONECT      O42    2 C42  C11
CONECT      C11    4 O42  O51  C21  H28
CONECT      O51    2 C11  C51
CONECT      C51    4 O51  C61  C41  H29
CONECT      C61    4 C51  O61  H30  H31
CONECT      O61    2 C61  H32
CONECT      C41    4 C51  C31  O41  H33
CONECT      C31    4 C41  O31  C21  H34
CONECT      O31    2 C31  H35
CONECT      C21    4 C11  C31  N21  H36
CONECT      N21    3 C21  C71  H37
CONECT      C71    3 N21  C81  O71
CONECT      C81    4 C71  H38  H39  H40
CONECT      O71    1 C71
CONECT      O41    2 C41  C1
CONECT      C1     4 O41  C2   O5   H41
CONECT      C2     4 C1   N2   C3   H42
CONECT      N2     4 C2   C9   C8   C7
CONECT      C9     4 N2   H43  H44  H45
CONECT      C8     4 N2   H46  H47  H48
CONECT      C7     4 N2   H49  H50  H51
CONECT      C3     4 C2   O3   C4   H52
CONECT      O3     2 C3   H53
CONECT      C4     4 C3   O4   C5   H54
CONECT      O4     2 C4   H55
CONECT      C5     4 C4   O5   C6   H56
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H57  H58
CONECT      O6     2 C6   H59
CONECT      H1     1 C83
CONECT      H2     1 C83
CONECT      H3     1 C83
CONECT      H4     1 N23
CONECT      H5     1 C23
CONECT      H6     1 C33
CONECT      H7     1 O33
CONECT      H8     1 C43
CONECT      H9     1 C53
CONECT      H10    1 C63
CONECT      H11    1 C63
CONECT      H12    1 O63
CONECT      H13    1 C13
CONECT      H14    1 O13
CONECT      H15    1 C12
CONECT      H16    1 C52
CONECT      H17    1 C62
CONECT      H18    1 C62
CONECT      H19    1 O62
CONECT      H20    1 C42
CONECT      H21    1 C32
CONECT      H22    1 O32
CONECT      H23    1 C22
CONECT      H24    1 N22
CONECT      H25    1 C82
CONECT      H26    1 C82
CONECT      H27    1 C82
CONECT      H28    1 C11
CONECT      H29    1 C51
CONECT      H30    1 C61
CONECT      H31    1 C61
CONECT      H32    1 O61
CONECT      H33    1 C41
CONECT      H34    1 C31
CONECT      H35    1 O31
CONECT      H36    1 C21
CONECT      H37    1 N21
CONECT      H38    1 C81
CONECT      H39    1 C81
CONECT      H40    1 C81
CONECT      H41    1 C1
CONECT      H42    1 C2
CONECT      H43    1 C9
CONECT      H44    1 C9
CONECT      H45    1 C9
CONECT      H46    1 C8
CONECT      H47    1 C8
CONECT      H48    1 C8
CONECT      H49    1 C7
CONECT      H50    1 C7
CONECT      H51    1 C7
CONECT      H52    1 C3
CONECT      H53    1 O3
CONECT      H54    1 C4
CONECT      H55    1 O4
CONECT      H56    1 C5
CONECT      H57    1 C6
CONECT      H58    1 C6
CONECT      H59    1 O6
END   
HET    TCG            116
HETSYN     TCG TMG-chitotriomycin
HETNAM     TCG 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranosyl-(1->
HETNAM   2 TCG 4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)
HETNAM   3 TCG -2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)-2
HETNAM   4 TCG -(acetylamino)-2-deoxy-beta-D-glucopyranose
FORMUL      TCG    C33 H59 N4 O20 1+

RESIDUE   TCH     80
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  O12  C13  H12
CONECT      O12    2 C12 HO12
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      O1S    1 S26
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22  H37
CONECT      C23    4 C22  C24  H23  H39
CONECT      C24    3 C23  N24  O24
CONECT      N24    3 C24  C25 HN24
CONECT      O24    1 C24
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  S26  H26 H26A
CONECT      S26    4 O1S  C26  O2S  O3S
CONECT      O2S    1 S26
CONECT      O3S    2 S26 HO3S
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H37    1 C22
CONECT      H23    1 C23
CONECT      H39    1 C23
CONECT     HN24    1 N24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO3S    1 O3S
END   
HET    TCH             80
HETNAM     TCH TAUROCHOLIC ACID
FORMUL      TCH    C26 H45 N1 O7 S1

RESIDUE   TCI     53
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C6   C13
CONECT      C2     3 C1   C3   C17
CONECT      O2     2 C4   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 O2   C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   O1   C5
CONECT      C7     4 C5   C8   C12  H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C16
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C7   C11  C13  H12
CONECT      C13    4 O1   C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C9   H16 H16A H16B
CONECT      C17    4 C2   C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    TCI             53
HETSYN     TCI Tetrahydrocannabinol
HETNAM     TCI (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahyd
HETNAM   2 TCI ro-6H-benzo[c]chromen-1-ol
FORMUL      TCI    C21 H30 O2

RESIDUE   TCK     42
CONECT      S      4 O1S  O2S  C1   N
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H1   H2A  H3A
CONECT      N      3 S    CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    CM
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   HZ1  HZ2
CONECT      CM     4 C    CL1  HM1  HM2
CONECT      CL1    1 CM
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C7
CONECT      H2A    1 C7
CONECT      H3A    1 C7
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ1    1 NZ
CONECT      HZ2    1 NZ
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    TCK             42
HETSYN     TCK Tos-Lys-CH2Cl
HETNAM     TCK N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzene
HETNAM   2 TCK sulfonamide
FORMUL      TCK    C14 H21 Cl1 N2 O3 S1

RESIDUE   TCL     24
CONECT      C1     3 C2   C6   H11
CONECT      C2     3 C1   C3  CL14
CONECT      C6     3 C1   C5   O17
CONECT      C5     3 C6   C4   O7
CONECT      C4     3 C5   C3   H41
CONECT      C3     3 C2   C4   H31
CONECT      C11    3 C10  C12 CL15
CONECT      C10    3 C11  C9  H101
CONECT      C9     3 C10  C8  CL16
CONECT      C8     3 C9   C13  O7
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C8   C12 H131
CONECT      O7     2 C5   C8
CONECT     CL14    1 C2
CONECT     CL15    1 C11
CONECT     CL16    1 C9
CONECT      O17    2 C6  H171
CONECT      H11    1 C1
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H171    1 O17
END   
HET    TCL             24
HETNAM     TCL TRICLOSAN
FORMUL      TCL    C12 H7 Cl3 O2

RESIDUE   TCM     27
CONECT      C1     4 C2   C6   C7   C10
CONECT      C2     3 C1   C3   S2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   C7   H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      C7     4 C1   C4   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C1  H101 H102 H103
CONECT      S2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TCM             27
HETNAM     TCM THIOCAMPHOR
FORMUL      TCM    C10 H16 S1

RESIDUE   TCN      9
CONECT      NI     4 C1   C2   C3   C4
CONECT      C1     2 NI   N1
CONECT      N1     1 C1
CONECT      C2     2 NI   N2
CONECT      N2     1 C2
CONECT      C3     2 NI   N3
CONECT      N3     1 C3
CONECT      C4     2 NI   N4
CONECT      N4     1 C4
END   
HET    TCN              9
HETNAM     TCN TETRACYANONICKELATE ION
FORMUL      TCN    C4 N4 Ni1 2-

RESIDUE   TCO     40
CONECT      N      3 CA   C1   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CG2    4 CD2  CB  HG21 HG22
CONECT      CD2    4 CG2  CE  HD21 HD22
CONECT      CE     4 CD2  CD1  HE1  HE2
CONECT      CD1    4 CE   CG1 HD11 HD12
CONECT      CG1    4 CD1  CB  HG11 HG12
CONECT      CB     4 CA   CG2  CG1  HB
CONECT      C1     3 N    O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C3
CONECT      C4     4 C3   H41  H42  H43
CONECT      C3     4 O2   C4   C6   C5
CONECT      C6     4 C3   H61  H62  H63
CONECT      C5     4 C3   H51  H52  H53
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HB     1 CB
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
END   
HET    TCO             40
HETNAM     TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE
FORMUL      TCO    C13 H23 N1 O3

RESIDUE   TCP     34
CONECT      CP     4 O5'  HP1  HP2  HP3
CONECT      O5'    2 CP   C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
CONECT      HP1    1 CP
CONECT      HP2    1 CP
CONECT      HP3    1 CP
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TCP             34
HETNAM     TCP 5'-METHYLTHYMIDINE
FORMUL      TCP    C11 H16 N2 O5

RESIDUE   TCQ     43
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   C1   HB2  HB3
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5   C7   HN5
CONECT      C7     4 N5   C9   C8   H7
CONECT      C9     4 C7   C8   H92  H91
CONECT      C8     4 C7   C9   C10  H8
CONECT      C10    3 C8   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C6     3 C1   C5   H6
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      HXT    1 OXT
END   
HET    TCQ             43
HETNAM     TCQ (1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydro
HETNAM   2 TCQ xy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcycloprop
HETNAM   3 TCQ anaminium
FORMUL      TCQ    C18 H19 N2 O4 1+

RESIDUE   TCR     28
CONECT      N      3 CA   C9   HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  C9
CONECT      NE1    3 CE2  CD1  HNE
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      C9     4 N    CD1  H91  H92
CONECT      C      3 CA   OXT  O1
CONECT      OXT    2 C    HXT
CONECT      O1     1 C
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HNE    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HXT    1 OXT
END   
HET    TCR             28
HETNAM     TCR CYCLOMETHYLTRYPTOPHAN
FORMUL      TCR    C12 H12 N2 O2

RESIDUE   TCT     31
CONECT      C16    3 C15  C11 H16C
CONECT      C15    3 C16  C14 H15C
CONECT      C14    3 C15  C13  O2
CONECT      C13    3 C14  C12 H13C
CONECT      C12    3 C13  C11  C7
CONECT      C11    3 C16  C12  C10
CONECT      C10    3 C11  C9  H10C
CONECT      C9     3 C10  O3   C8
CONECT      O3     2 C9   HO3
CONECT      C8     3 C9   C7   HC8
CONECT      C7     3 C12  C8   HC7
CONECT      O2     2 C14  C3
CONECT      C3     3 O2   C4   C2
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C5   CL1  C1
CONECT      CL1    1 C6
CONECT      C1     3 C6   C2   HC1
CONECT      C2     3 C3   C1   O1
CONECT      O1     2 C2   HO1
CONECT     H16C    1 C16
CONECT     H15C    1 C15
CONECT     H13C    1 C13
CONECT     H10C    1 C10
CONECT      HO3    1 O3
CONECT      HC8    1 C8
CONECT      HC7    1 C7
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC1    1 C1
CONECT      HO1    1 O1
END   
HET    TCT             31
HETNAM     TCT 6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
FORMUL      TCT    C16 H11 Cl1 O3

RESIDUE   TCU     45
CONECT      O17    2 C6   H17
CONECT      C6     3 O17  C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C16  C3
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   O7
CONECT      O7     2 C5   C8
CONECT      C8     3 O7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      H17    1 O17
CONECT      H1     1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    TCU             45
HETSYN     TCU 2-(O-TOLYLOXY)-5-HEXYLPHENOL
HETNAM     TCU 5-HEXYL-2-(2-METHYLPHENOXY)PHENOL
FORMUL      TCU    C19 H24 O2

RESIDUE   TCW     31
CONECT      O13    1 C12
CONECT      C12    3 O13  C4   C14
CONECT      C4     3 C12  C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O7   C1
CONECT      O7     2 C2   HO7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N9   C1
CONECT      N9     3 C6   O11  O10
CONECT      O11    1 N9
CONECT      O10    1 N9
CONECT      C1     3 C2   C6   O8
CONECT      O8     2 C1   HO8
CONECT      C14    3 C12  C19  C15
CONECT      C19    3 C14  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C20  C16
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H3     1 C3
CONECT      HO7    1 O7
CONECT      H5     1 C5
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H16    1 C16
CONECT      H15    1 C15
END   
HET    TCW             31
HETSYN     TCW (3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
HETNAM     TCW Tolcapone
FORMUL      TCW    C14 H11 N1 O5

RESIDUE   TCX     15
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C3     4 C4   N   H31C H32C
CONECT      N      3 C3   P    HN1
CONECT      P      4 N    O3   O2   OXT
CONECT      O3     2 P    H3
CONECT      O2     1 P
CONECT      OXT    2 P    HXT
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      HN1    1 N
CONECT      H3     1 O3
xxCONECT      HXT    1 OXT
END   
HET    TCX             15
HETNAM     TCX ethylphosphoramidic acid
FORMUL      TCX    C2 H8 N1 O3 P1

RESIDUE   TCY     41
CONECT      O3P    2 P   HO3P
CONECT      O1P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O2P    2 P   HO2P
CONECT      C8'    4 C5'  C6'  H8' H8'A
CONECT      O5'    2 P    C5'
CONECT      C5'    4 C8'  O5'  C6'  C4'
CONECT      C6'    4 C8'  C5'  C7'  H6'
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  C7'  O3'  C2'
CONECT      C7'    4 C6'  C3'  H7' H7'A
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 C2'  O4'  N9   H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      H6'    1 C6'
CONECT      H4'    1 C4'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
END   
HET    TCY             41
HETNAM     TCY (2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydro
HETNAM   2 TCY xyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)
HETNAM   3 TCY -yl dihydrogen phosphate
FORMUL      TCY    C13 H16 N5 O6 P1

RESIDUE   TCZ     12
CONECT      C1     3 C2   C6   CL1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CL3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   CL5
CONECT      C6     3 C1   C5   H6
CONECT      CL1    1 C1
CONECT      CL3    1 C3
CONECT      CL5    1 C5
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
END   
HET    TCZ             12
HETNAM     TCZ 1,3,5-TRICHLORO-BENZENE
FORMUL      TCZ    C6 H3 Cl3

RESIDUE   TD1     39
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   O10
CONECT      C3     3 C2   C4   O11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C12  HN9
CONECT      O10    2 C2  HO10
CONECT      O11    2 C3  HO11
CONECT      C12    4 N9   C13  C14  H12
CONECT      C13    3 C12  O16  O17
CONECT      C14    4 C12  O15  H14 H14A
CONECT      O15    2 C14  C24
CONECT      O16    2 C13 HO16
CONECT      O17    1 C13
CONECT      C24    3 O15  O25  C26
CONECT      O25    1 C24
CONECT      C26    4 C24  N27  C28  H26
CONECT      N27    3 C26 HN27 HN2A
CONECT      C28    4 C26  O45  H28 H28A
CONECT      O45    2 C28 HO45
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HO10    1 O10
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO16    1 O16
CONECT      H26    1 C26
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HO45    1 O45
END   
HET    TD1             39
HETNAM     TD1 O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxyben
HETNAM   2 TD1 zoyl)-L-serine
FORMUL      TD1    C13 H16 N2 O8

RESIDUE   TD3     29
CONECT      O01    2 N02 HO01
CONECT      N02    3 O01  C03  C12
CONECT      C03    4 N02  C04 H103 H203
CONECT      C04    4 C03  C05 H104 H204
CONECT      C05    4 C04  C06 H105 H205
CONECT      C06    4 C05  O07 H106 H206
CONECT      O07    2 C06 HO07
CONECT      C12    3 N02  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  O15 H114 H214
CONECT      O15    2 C14  P16
CONECT      P16    4 O15  O17  O18  O19
CONECT      O17    2 P16  H13
CONECT      O18    2 P16  H14
CONECT      O19    1 P16
CONECT     HO01    1 O01
CONECT     H103    1 C03
CONECT     H203    1 C03
CONECT     H104    1 C04
CONECT     H204    1 C04
CONECT     H105    1 C05
CONECT     H205    1 C05
CONECT     H106    1 C06
CONECT     H206    1 C06
CONECT     HO07    1 O07
CONECT     H114    1 C14
CONECT     H214    1 C14
xxCONECT      H13    1 O17
xxCONECT      H14    1 O18
END   
HET    TD3             29
HETNAM     TD3 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen 
HETNAM   2 TD3 phosphate
FORMUL      TD3    C6 H14 N1 O7 P1

RESIDUE   TD4     34
CONECT      O01    2 N02 HO01
CONECT      N02    3 O01  C03  C12
CONECT      C03    4 N02  C04  H03 H03A
CONECT      C04    4 C03  C05  H04 H04A
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  O07  H06 H06A
CONECT      O07    2 C06  P08
CONECT      P08    4 O07  O09  O10  O11
CONECT      O09    1 P08
CONECT      O10    2 P08 HO10
CONECT      O11    2 P08 HO11
CONECT      C12    3 N02  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  O15  H14 H14A
CONECT      O15    2 C14  P16
CONECT      P16    4 O15  O17  O18  O19
CONECT      O17    2 P16 HO17
CONECT      O18    2 P16 HO18
CONECT      O19    1 P16
CONECT     HO01    1 O01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT     H06A    1 C06
xxCONECT     HO10    1 O10
xxCONECT     HO11    1 O11
CONECT      H14    1 C14
CONECT     H14A    1 C14
xxCONECT     HO17    1 O17
xxCONECT     HO18    1 O18
END   
HET    TD4             34
HETNAM     TD4 4-{hydroxy[(phosphonooxy)acetyl]amino}butyl dihydrogen 
HETNAM   2 TD4 phosphate
FORMUL      TD4    C6 H15 N1 O10 P2

RESIDUE   TD6     58
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C11
CONECT      N3     3 C2   C4   C7'
CONECT      C4     3 N3   C5   CM4
CONECT      C5     3 S1   C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      N1'    2 C2'  C6'
CONECT      C11    4 C2   OL1  CLB  H11
CONECT      C13    4 CLB  CLC  H13 H13A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 N1'  N3'  CM2
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      N3'    2 C2'  C4'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 N3   C5'  H7' H7'A
CONECT      OL1    2 C11 HOL1
CONECT      OL2    2 CLC HOL2
CONECT      OL3    1 CLC
CONECT      CLB    4 C11  C13  HLB HLBA
CONECT      CLC    3 C13  OL2  OL3
CONECT      CM2    4 C2'  HM2 HM2A HM2B
CONECT      CM4    4 C4   HM4 HM4A HM4B
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
xxCONECT     HO1B    1 O1B
xxCONECT     HO2A    1 O2A
xxCONECT     HO3B    1 O3B
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     HOL1    1 OL1
CONECT     HOL2    1 OL2
CONECT      HLB    1 CLB
CONECT     HLBA    1 CLB
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
END   
HET    TD6             58
HETNAM     TD6 (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2
HETNAM   2 TD6 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met
HETNAM   3 TD6 hyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid
FORMUL      TD6    C16 H25 N4 O10 P2 S1 1+

RESIDUE   TD7     57
CONECT      O1B    2 PB   H1B
CONECT      PB     4 O1B  O3B  O2B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O2B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 S1   N3   C11
CONECT      OL1    2 C11  HL1
CONECT      CLB    4 C13  C11 HLB1 HLB2
CONECT      CLC    3 OL2  OL3  C13
CONECT      OL2    1 CLC
CONECT      OL3    2 CLC  HL3
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      C13    4 CLB  CLC H131 H132
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C11    3 C2   OL1  CLB
xxCONECT      H1B    1 O1B
xxCONECT      H2A    1 O2A
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HL1    1 OL1
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HL3    1 OL3
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
xxCONECT      H3B    1 O3B
END   
HET    TD7             57
HETNAM     TD7 (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2
HETNAM   2 TD7 -{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-met
HETNAM   3 TD7 hyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
FORMUL      TD7    C16 H24 N4 O10 P2 S1

RESIDUE   TD8     61
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C8
CONECT      N3     3 C2   C4   C35
CONECT      C4     3 N3   C5   C4A
CONECT      C5     3 S1   C4   C5A
CONECT      C8     4 C2   C9   O9   H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C8   HO9
CONECT      PA     4 O1A  O2A  O3A  O5G
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      N1'    2 C2'  C6'
CONECT      C10    4 C9   C12  H10 H10A
CONECT      O11    2 C14 HO11
CONECT      C12    4 C10  C14  H12 H12A
CONECT      O12    1 C14
CONECT      C14    3 O11  C12  O12
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2'  H2A H2AA H2AB
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      N3'    2 C2'  C4'
CONECT      C35    4 N3   C5'  H35 H35A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB  HO3B
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C4A    4 C4   H4A H4AA H4AB
CONECT      C5'    3 C35  C4'  C6'
CONECT      C5A    4 C5   C5B  H5A H5AA
CONECT      C5B    4 C5A  O5G  H5B H5BA
CONECT      O5G    2 PA   C5B
CONECT      C6'    3 N1'  C5'  H6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     HO11    1 O11
xxCONECT     HO1B    1 O1B
xxCONECT     HO2A    1 O2A
xxCONECT     HO3B    1 O3B
END   
HET    TD8             61
HETNAM     TD8 (5R)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me
HETNAM   2 TD8 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-
HETNAM   3 TD8 thiazol-3-ium-2-yl}-5-hydroxypentanoate
FORMUL      TD8    C17 H27 N4 O10 P2 S1 1+

RESIDUE   TD9     61
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C8
CONECT      N3     3 C2   C4   C35
CONECT      C4     3 N3   C5   C4A
CONECT      C5     3 S1   C4   C5A
CONECT      C8     4 C2   C9   O9   H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     2 C8   HO9
CONECT      PA     4 O1A  O2A  O3A  O5G
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      N1'    2 C2'  C6'
CONECT      C10    4 C9   C12  H10 H10A
CONECT      O11    2 C14  H11
CONECT      C12    4 C10  C14  H12 H12A
CONECT      O12    1 C14
CONECT      C14    3 O11  C12  O12
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2'  H2A H2AA H2AB
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      N3'    2 C2'  C4'
CONECT      C35    4 N3   C5'  H35 H35A
CONECT      O3A    2 PA   PB
CONECT      O3B    1 PB
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C4A    4 C4   H4A H4AA H4AB
CONECT      C5'    3 C35  C4'  C6'
CONECT      C5A    4 C5   C5B  H5A H5AA
CONECT      C5B    4 C5A  O5G  H5B H5BA
CONECT      O5G    2 PA   C5B
CONECT      C6'    3 N1'  C5'  H6'
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H4A    1 C4A
CONECT     H4AA    1 C4A
CONECT     H4AB    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT      H11    1 O11
xxCONECT     HO2A    1 O2A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    TD9             61
HETNAM     TD9 (5S)-5-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-me
HETNAM   2 TD9 thyl-5-(2-{[(phosphonatooxy)phosphinato]oxy}ethyl)-1,3-
HETNAM   3 TD9 thiazol-3-ium-2-yl}-5-hydroxypentanoate
FORMUL      TD9    C17 H27 N4 O10 P2 S1 1+

RESIDUE   TDA     41
CONECT      O21    2 C21  H21
CONECT      O22    1 C21
CONECT      C21    3 O21  O22  C22
CONECT      C22    4 C21  C23 H222 H221
CONECT      C23    4 C22  C24 H232 H231
CONECT      C24    4 C23  C25 H242 H241
CONECT      C25    4 C24  C26 H252 H251
CONECT      C26    4 C25  C27 H262 H261
CONECT      C27    4 C26  C28 H272 H271
CONECT      C28    4 C27  C29 H282 H281
CONECT      C29    4 C28  C30 H292 H291
CONECT      C30    4 C29  C31 H302 H301
CONECT      C31    4 C30  C32 H312 H311
CONECT      C32    4 C31  C33 H322 H321
CONECT      C33    4 C32 H333 H332 H331
CONECT      H21    1 O21
CONECT     H222    1 C22
CONECT     H221    1 C22
CONECT     H232    1 C23
CONECT     H231    1 C23
CONECT     H242    1 C24
CONECT     H241    1 C24
CONECT     H252    1 C25
CONECT     H251    1 C25
CONECT     H262    1 C26
CONECT     H261    1 C26
CONECT     H272    1 C27
CONECT     H271    1 C27
CONECT     H282    1 C28
CONECT     H281    1 C28
CONECT     H292    1 C29
CONECT     H291    1 C29
CONECT     H302    1 C30
CONECT     H301    1 C30
CONECT     H312    1 C31
CONECT     H311    1 C31
CONECT     H322    1 C32
CONECT     H321    1 C32
CONECT     H333    1 C33
CONECT     H332    1 C33
CONECT     H331    1 C33
END   
HET    TDA             41
HETNAM     TDA N-TRIDECANOIC ACID
FORMUL      TDA    C13 H26 O2

RESIDUE   TDB     30
CONECT      S1     2 C7   C14
CONECT      C7     3 S1   C8   C12
CONECT      C8     4 C7   H81  H82  H83
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  B1
CONECT      C14    3 S1   C13  C2
CONECT      C2     3 C14  N2   H2
CONECT      N2     2 C2   N1
CONECT      N1     3 N2   B1   S15
CONECT      B1     3 C13  N1   O1
CONECT      O1     2 B1   HO1
CONECT      S15    4 N1   O15  O16  C15
CONECT      O15    1 S15
CONECT      O16    1 S15
CONECT      C15    4 S15  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H12    1 C12
CONECT      H2     1 C2
CONECT      HO1    1 O1
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    TDB             30
HETNAM     TDB 6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]D
HETNAM   2 TDB IAZABORININ-1-OL
FORMUL      TDB    C9 H13 B1 N2 O3 S2

RESIDUE   TDC     53
CONECT      O12    1 C12
CONECT      C12    3 O12  C1B  C1C
CONECT      C1B    3 C12  C11  C51
CONECT      C11    3 C1B  O11  C1A
CONECT      O11    2 C11  H11
CONECT      C1A    3 C11  C10  C61
CONECT      C10    3 C1A  O10  C9
CONECT      O10    2 C10  H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C61  H7
CONECT      C61    3 C1A  C7   C6
CONECT      C6     3 C61  C62  C51
CONECT      C62    4 C6  H621 H622 H623
CONECT      C51    3 C1B  C6   C5
CONECT      C5     4 C51  C41 H5C1 H5C2
CONECT      C1C    4 C12  C1   O1C  C41
CONECT      C1     3 C1C  O1   C2
CONECT      O1     1 C1
CONECT      O1C    2 C1C  H1C
CONECT      C41    4 C5   C1C  C4   H41
CONECT      C4     4 C41  N4   C3   H4
CONECT      N4     3 C4   C43  C42
CONECT      C43    4 N4  H431 H432 H433
CONECT      C42    4 N4  H421 H422 H423
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H3
CONECT      C2     3 C1   C3   C21
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 H211 H212
CONECT      H11    1 O11
CONECT      H10    1 O10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H41    1 C41
CONECT      H1C    1 O1C
CONECT      H4     1 C4
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H3     1 O3
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    TDC             53
HETNAM     TDC 5A,6-ANHYDROTETRACYCLINE
FORMUL      TDC    C22 H22 N2 O7

RESIDUE   TDD     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  CG3
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG3    4 CB  HG31 HG32 HG33
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HXT    1 OXT
END   
HET    TDD             22
HETSYN     TDD D-tert-leucine
HETNAM     TDD (2R)-2-amino-3,3-dimethyl-butanoic acid
FORMUL      TDD    C6 H13 N1 O2

RESIDUE   TDE     59
CONECT      C2     3 O8   C3   N1
CONECT      O8     1 C2
CONECT      C3     4 C2   C4   N9   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   O7   H6
CONECT      C7     4 C6   N1   H71  H72
CONECT      N1     3 C2   C7   HN1
CONECT      O7     2 C6   HO7
CONECT      N9     3 C3   C10  HN9
CONECT      C10    3 N9   C12  O11
CONECT      C12    4 C10  O21  C13  H12
CONECT      O21    2 C12  C25
CONECT      C25    4 O21 H251 H252 H253
CONECT      C13    4 C12  O22  C14  H13
CONECT      O22    2 C13  H22
CONECT      C14    4 C13  O23  C15  H14
CONECT      O23    2 C14  H23
CONECT      C15    4 C14  O24  C16  H15
CONECT      O24    2 C15  H24
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    4 C17  C21  C20  C19
CONECT      C21    4 C18 H211 H212 H213
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      O11    1 C10
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN1    1 N1
CONECT      HO7    1 O7
CONECT      HN9    1 N9
CONECT      H12    1 C12
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H13    1 C13
CONECT      H22    1 O22
CONECT      H14    1 C14
CONECT      H23    1 O23
CONECT      H15    1 C15
CONECT      H24    1 O24
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TDE             59
HETNAM     TDE (E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETH
HETNAM   2 TDE YL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-Y
HETNAM   3 TDE L)-AMIDE
FORMUL      TDE    C18 H32 N2 O7

RESIDUE   TDF     26
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 C13  CE1  CE2
CONECT      C13    4 CZ   F19  F20  F21
CONECT      F19    1 C13
CONECT      F20    1 C13
CONECT      F21    1 C13
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    TDF             26
HETNAM     TDF 4-(trifluoromethyl)-D-phenylalanine
FORMUL      TDF    C10 H10 F3 N1 O2

RESIDUE   TDG     45
CONECT      C1     4 S1   C2   O5   H1
CONECT      S1     2 C1   C1'
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1'    4 S1   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
END   
HET    TDG             45
HETNAM     TDG THIODIGALACTOSIDE
FORMUL      TDG    C12 H22 O10 S1

RESIDUE   TDH     30
CONECT      CAC    3 CAG  CAN  H1
CONECT      CAD    3 CAH  CAN  H2
CONECT      CAE    3 CAI  CAO  H3
CONECT      CAF    3 CAJ  CAO  H4
CONECT      CAG    3 CAC  CAP  H5
CONECT      CAH    3 CAD  CAP  H6
CONECT      CAI    3 CAE  CAQ  H7
CONECT      CAJ    3 CAF  CAQ  H8
CONECT      CAK    3 CAR  NAL  H9
CONECT      CAN    3 CAC  CAD  OAA
CONECT      CAO    3 CAE  CAF  OAB
CONECT      CAP    3 CAG  CAH  CAR
CONECT      CAQ    3 CAI  CAJ  NAS
CONECT      CAR    3 CAK  CAP  NAS
CONECT      NAL    2 CAK  NAM
CONECT      NAM    2 NAL  NAS
CONECT      NAS    3 CAQ  CAR  NAM
CONECT      OAA    2 CAN  H10
CONECT      OAB    2 CAO  H11
CONECT      H1     1 CAC
CONECT      H2     1 CAD
CONECT      H3     1 CAE
CONECT      H4     1 CAF
CONECT      H5     1 CAG
CONECT      H6     1 CAH
CONECT      H7     1 CAI
CONECT      H8     1 CAJ
CONECT      H9     1 CAK
CONECT      H10    1 OAA
CONECT      H11    1 OAB
END   
HET    TDH             30
HETNAM     TDH 4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
FORMUL      TDH    C14 H11 N3 O2

RESIDUE   TDI     39
CONECT      C2     3 N1   N3   H2
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N6   N1
CONECT      CS5    4 S   HS51 HS52 HS53
CONECT      S      2 CS5  C5'
CONECT      C5'    4 S    C4' H5'1 H5'2
CONECT      C4'    4 C5'  C1'  C3'  H4'
CONECT      C1'    4 C4'  N1' H1'1 H1'2
CONECT      N1'    3 C1'  C10  C2'
CONECT      C10    4 N1'  C9  H101 H102
CONECT      C9     3 C4   C10  C8
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C5   C8   HN7
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C2   C6
CONECT      N3     2 C2   C4
CONECT      C2'    4 N1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H2     1 C2
CONECT     HS51    1 CS5
CONECT     HS52    1 CS5
CONECT     HS53    1 CS5
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    TDI             39
HETSYN     TDI (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METH
HETSYN   2 TDI YLTHIOMETHYL)PYRROLIDINE
HETNAM     TDI (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET
HETNAM   2 TDI HYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL
FORMUL      TDI    C13 H19 N5 O1 S1

RESIDUE   TDK     60
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 S1   N3   CMA
CONECT      CMA    4 C2   OM1  CMB  PC
CONECT      OM1    2 CMA  HM1
CONECT      CMB    4 CMA HMB1 HMB2 HMB3
CONECT      PC     4 CMA  OM3  OM2  OM4
CONECT      OM3    2 PC   HM3
CONECT      OM2    2 PC   CMC
CONECT      CMC    4 OM2 HMC1 HMC2 HMC3
CONECT      OM4    1 PC
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H2A    1 O2A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HM1    1 OM1
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
xxCONECT      HM3    1 OM3
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TDK             60
HETSYN     TDK 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDK 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HY
HETNAM   2 TDK DROXY-1-[(R)-HYDROXY(METHOXY)PHOSPHORYL]ETHYL}-5-(2-{[(
HETNAM   3 TDK S)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-
HETNAM   4 TDK 1,3-THIAZOL-3-IUM
FORMUL      TDK    C15 H26 N4 O11 P3 S1 1+

RESIDUE   TDL     55
CONECT      O1B    1 PB
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O7
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 S1   N3   CLA
CONECT      CLA    4 C2   OL1  CLB  CLC
CONECT      OL1    2 CLA  HL1
CONECT      CLB    4 CLA HLB1 HLB2 HLB3
CONECT      CLC    3 CLA  OL2  OL3
CONECT      OL2    2 CLC  HL2
CONECT      OL3    1 CLC
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H2A    1 O2A
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HL1    1 OL1
CONECT     HLB1    1 CLB
CONECT     HLB2    1 CLB
CONECT     HLB3    1 CLB
CONECT      HL2    1 OL2
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TDL             55
HETSYN     TDL 2-LACTYLTHIAMIN DIPHOSPHATE
HETNAM     TDL 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY
HETNAM   2 TDL -1-HYDROXYETHYL)-5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL
HETNAM   3 TDL ]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
FORMUL      TDL    C15 H23 N4 O10 P2 S1 1+

RESIDUE   TDM     51
CONECT      O1A    1 PA
CONECT      PA     4 O1A  O2A  O3A  O7
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     3 C6   S1   C4
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C27  N3
CONECT      C27    3 C2   C29  O28
CONECT      C29    4 C27 H291 H292 H293
CONECT      O28    2 C27  H28
CONECT      N3     3 C2   C4   C7'
CONECT      C4     3 C5   N3   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C7'    4 N3   C5' H7'1 H7'2
CONECT      C5'    3 C7'  C4'  C6'
CONECT      C4'    3 C5'  N4'  N3'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 C5'  N1'  H6'
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H28    1 O28
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H6'    1 C6'
END   
HET    TDM             51
HETSYN     TDM 2-HYDROXYETHYLTHIAMIN DIPHOSPHATE
HETNAM     TDM 2-[(2E)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1
HETNAM   2 TDM -HYDROXYETHYLIDENE)-4-METHYL-2,3-DIHYDRO-1,3-THIAZOL-5-
HETNAM   3 TDM YL]ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TDM    C14 H22 N4 O8 P2 S1

RESIDUE   TDO     59
CONECT      O4P    1 P2
CONECT      P2     4 O4P  O3P  O1   OPP
CONECT      O3P    2 P2  H3PO
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   H2PO
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HC
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N11  H1'
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41  H31
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51 H5A1 H5A2 H5A3
CONECT      C61    3 N11  C51  H61
xxCONECT     H3PO    1 O3P
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
xxCONECT     H2PO    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HC     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H31    1 N31
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H61    1 C61
END   
HET    TDO             59
HETNAM     TDO DTDP-4-KETO-L-RHAMNOSE
FORMUL      TDO    C16 H24 N2 O15 P2

RESIDUE   TDP     44
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    1 P2
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H13    1 O13
xxCONECT      H23    1 O23
END   
HET    TDP             44
HETNAM     TDP THIAMIN DIPHOSPHATE
FORMUL      TDP    C12 H18 N4 O7 P2 S1

RESIDUE   TDR     15
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT     H5M1    1 CM5
CONECT     H5M2    1 CM5
CONECT     H5M3    1 CM5
CONECT      H6     1 C6
END   
HET    TDR             15
HETNAM     TDR THYMINE
FORMUL      TDR    C5 H6 N2 O2

RESIDUE   TDS     68
CONECT      CBC    4 CBB HBC1 HBC2 HBC3
CONECT      CBB    4 CBC  CBA HBB1 HBB2
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    4 CBA  CAY HAZ1 HAZ2
CONECT      CAY    4 CAZ  CAX HAY1 HAY2
CONECT      CAX    4 CAY  CAW HAX1 HAX2
CONECT      CAW    4 CAX  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAU HAV1 HAV2
CONECT      CAU    4 CAV  CAT HAU1 HAU2
CONECT      CAT    4 CAU  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    3 CAQ  OAO  CAH
CONECT      OAO    2 CAP  CAN
CONECT      CAH    3 CAP  CAI  CAG
CONECT      CAI    4 CAH HAI1 HAI2 HAI3
CONECT      CAG    3 CAH  OAC  CAF
CONECT      OAC    1 CAG
CONECT      CAF    3 CAG  CAN  CAE
CONECT      CAN    3 OAO  CAF  CAM
CONECT      CAM    3 CAN  OBD  CAL
CONECT      OBD    2 CAM  HBD
CONECT      CAL    3 CAM  OAK  CAD
CONECT      OAK    2 CAL  CAJ
CONECT      CAJ    4 OAK HAJ1 HAJ2 HAJ3
CONECT      CAD    3 CAL  CAE  HAD
CONECT      CAE    3 CAF  CAD  OAB
CONECT      OAB    2 CAE  CAA
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
CONECT      HBD    1 OBD
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    TDS             68
HETSYN     TDS TRIDECYL-STIGMATELLIN
HETNAM     TDS 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-
HETNAM   2 TDS 4-ONE
FORMUL      TDS    C25 H38 O5

RESIDUE   TDT    114
CONECT      PN     4 O1N  O2N  O3P  O5M
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O3P    2 PN   PA
CONECT      O5M    2 PN   C5M
CONECT      C5M    4 O5M  C4M H5M1 H5M2
CONECT      C4M    4 C5M  O4M  C3M  H4M
CONECT      O4M    2 C4M  C1M
CONECT      C3M    4 C4M  O3M  C2M  H3M
CONECT      O3M    2 C3M  H1
CONECT      C2M    4 C3M  O2M  C1M  H2M
CONECT      O2M    2 C2M  H2
CONECT      C1M    4 O4M  C2M  N1N  H1M
CONECT      N1N    3 C1M  C6N  C2N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    4 C5N  C3N  N3   H4N
CONECT      C3N    3 C4N  C2N  C7N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      PA     4 O3P  O1A  O2A  O5B
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H5B1 H5B2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    1 C3B
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    1 C2B
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C      4 C1   C8   N2   H
CONECT      C1     3 C    N    O
CONECT      N      3 C1   C2   C4
CONECT      O      1 C1
CONECT      C2     4 N    C3   H21  H22
CONECT      C3     4 C2   C7   H31  H32
CONECT      C4     4 N    C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C3   C6   H71  H72
CONECT      C8     3 C    C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C15    3 N1   N2   H15
CONECT      N1     2 C15  C16
CONECT      C16    3 N1   C17  N4
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C17  N2   S
CONECT      N2     3 C    C15  C18
CONECT      S      1 C18
CONECT      C19    3 C17  N3   H19
CONECT      N3     3 C4N  C19  N4
CONECT      N4     2 C16  N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      H4M    1 C4M
CONECT      H3M    1 C3M
CONECT      H1     1 O3M
CONECT      H2M    1 C2M
CONECT      H2     1 O2M
CONECT      H1M    1 C1M
CONECT      H6N    1 C6N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT      H2N    1 C2N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT      H2B    1 C2B
CONECT      H1B    1 C1B
CONECT      H2A    1 C2A
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H      1 C
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
END   
HET    TDT            114
HETNAM     TDT 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO
HETNAM   2 TDT [3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT
FORMUL      TDT    C40 H44 N12 O15 P2 S1 4-

RESIDUE   TDU     39
CONECT      OAA    1 CAR
CONECT      CAB    3 CAF  CAQ  HAB
CONECT      CAC    3 CAD  CAS  HAC
CONECT      CAD    3 CAC  CAT  HAD
CONECT      CAE    3 CAS  CAU  HAE
CONECT      CAF    4 CAB  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAJ  HAH HAHA
CONECT      CAI    4 CAK  NAN  HAI HAIA
CONECT      CAJ    4 CAH  CAQ  HAJ HAJA
CONECT      CAK    4 CAI  CAQ  HAK HAKA
CONECT      NAL    2 NAM  SAP
CONECT      NAM    2 NAL  CAT
CONECT      NAN    3 CAI  CAR HNAN
CONECT      NAO    3 CAR  CAS HNAO
CONECT      SAP    2 NAL  CAU
CONECT      CAQ    3 CAB  CAJ  CAK
CONECT      CAR    3 OAA  NAN  NAO
CONECT      CAS    3 CAC  CAE  NAO
CONECT      CAT    3 CAD  NAM  CAU
CONECT      CAU    3 CAE  SAP  CAT
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAN    1 NAN
CONECT     HNAO    1 NAO
END   
HET    TDU             39
HETSYN     TDU 1-(benzo[d][1,2,3]thiadiazol-6-yl)-3-(2-cyclohexenyleth
HETSYN   2 TDU yl)urea
HETNAM     TDU 1-(1,2,3-benzothiadiazol-6-yl)-3-[2-(cyclohex-1-en-1-yl
HETNAM   2 TDU )ethyl]urea
FORMUL      TDU    C15 H18 N4 O1 S1

RESIDUE   TDV     65
CONECT      C12    4 C13  C10 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C16    3 C15  C17  H16
CONECT      C19    3 C20  C18  H19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C19  C17  H18
CONECT      C10    3 C12  O11  N9
CONECT      O11    1 C10
CONECT      F35    1 C32
CONECT      C32    3 F35  C31  C33
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C29  H34
CONECT      C29    3 C30  C34  C27
CONECT      C27    3 C29  N26  C28
CONECT      N26    2 C27  N25
CONECT      N25    2 N26  N24
CONECT      C28    3 C27  N24  H28
CONECT      N24    3 N25  C28  C22
CONECT      C22    4 N24  C21  C23  H22
CONECT      C21    4 C22  N9  H211 H212
CONECT      C23    4 C22  C8  H231 H232
CONECT      C8     4 C23  C6   N9   H8
CONECT      C6     3 C8   O7   N5
CONECT      O7     1 C6
CONECT      N9     3 C10  C21  C8
CONECT      N5     3 C6   C4   C1
CONECT      C4     4 N5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 N5   C2  H11C H12C
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H8     1 C8
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
END   
HET    TDV             65
HETNAM     TDV 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-2-
HETNAM   2 TDV pyrrolidin-1-ylcarbonyl-pyrrolidin-1-yl]-4-phenyl-butan
HETNAM   3 TDV -1-one
FORMUL      TDV    C27 H30 F1 N5 O2

RESIDUE   TDW     52
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C27
CONECT      N3     3 C2   C4   C7'
CONECT      C4     3 N3   C5   CM4
CONECT      C5     3 S1   C4   C6
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      N1'    2 C2'  C6'
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C2'    3 N1'  N3'  CM2
CONECT      C27    4 C2   O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 C27  H29 H29A H29B
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      N3'    2 C2'  C4'
CONECT      O3A    2 PA   PB
CONECT      O3B    1 PB
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN4' HN4A
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 N3   C5'  H7' H7'A
CONECT      CM2    4 C2'  HM2 HM2A HM2B
CONECT      CM4    4 C4   HM4 HM4A HM4B
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT     HO1B    1 O1B
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
CONECT     HN4'    1 N4'
CONECT     HN4A    1 N4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      HM2    1 CM2
CONECT     HM2A    1 CM2
CONECT     HM2B    1 CM2
CONECT      HM4    1 CM4
CONECT     HM4A    1 CM4
CONECT     HM4B    1 CM4
END   
HET    TDW             52
HETNAM     TDW 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methy
HETNAM   2 TDW l-2-[(1S)-1-oxidanylethyl]-1,3-thiazol-3-ium-5-yl]ethyl
HETNAM   3 TDW  phosphono hydrogen phosphate
FORMUL      TDW    C14 H23 N4 O8 P2 S1 1+

RESIDUE   TDX     58
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1B
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  C3B H2'1 H2'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3'
CONECT      O4B    2 C1B  C4B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  O5'  C2'  H1'
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C4'  H5B  H5D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT     H2'1    1 C2B
CONECT     H2'2    1 C2B
CONECT      H3B    1 C3B
CONECT     HO3'    1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3A    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
END   
HET    TDX             58
HETNAM     TDX THYMIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
FORMUL      TDX    C15 H24 N2 O15 P2

RESIDUE   TDY     43
CONECT      P      4 OP1  O5'  OP2  OP3
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  HA1  HB2
CONECT      C4'    4 C5'  O4'  C3'  HB
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  HC
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1'  HB1  HC2
CONECT      C1'    4 O4'  C2'  N1   HD
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5M  C6   N5
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     4 N1   C5  H61C H62C
CONECT      N5     3 C5   CM5 H51N
CONECT      OP2    2 P    HA
CONECT      CM5    4 N5  HM51 HM52 HM53
CONECT      OP3    2 P    HP3
CONECT      HA     1 OP2
xxCONECT      HP3    1 OP3
CONECT      HA1    1 C5'
CONECT      HB2    1 C5'
CONECT      HB     1 C4'
CONECT      HC     1 C3'
CONECT      HD     1 C1'
CONECT      H3'    1 O3'
CONECT      HB1    1 C2'
CONECT      HC2    1 C2'
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT     H51N    1 N5
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
END   
HET    TDY             43
HETNAM     TDY 5-(METHYLAMINO)THYMIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      TDY    C11 H20 N3 O8 P1

RESIDUE   TDZ     58
CONECT      CAM    4 CAL  CBE HAM1 HAM2
CONECT      CAL    4 CAM  CBB HAL1 HAL2
CONECT      CBB    3 CAL  CAZ  CBC
CONECT      CAZ    3 CBB  CAC  CBA
CONECT      CAC    4 CAZ HAC1 HAC2 HAC3
CONECT      CBA    3 CAZ  OAG  CAX
CONECT      OAG    2 CBA HOAG
CONECT      CAX    3 CBA  CAA  CAY
CONECT      CAA    4 CAX HAA1 HAA2 HAA3
CONECT      CAY    3 CAX  CAB  CBC
CONECT      CAB    4 CAY HAB1 HAB2 HAB3
CONECT      CBC    3 CBB  CAY  OAR
CONECT      OAR    2 CBC  CBE
CONECT      CBE    4 CAM  OAR  CAD  CAN
CONECT      CAD    4 CBE HAD1 HAD2 HAD3
CONECT      CAN    4 CBE  OAQ HAN1 HAN2
CONECT      OAQ    2 CAN  CAW
CONECT      CAW    3 OAQ  CAK  CAJ
CONECT      CAK    3 CAW  CAI  HAK
CONECT      CAI    3 CAK  CAV  HAI
CONECT      CAJ    3 CAW  CAH  HAJ
CONECT      CAH    3 CAJ  CAV  HAH
CONECT      CAV    3 CAI  CAH  CAO
CONECT      CAO    4 CAV  CBD HAO1 HAO2
CONECT      CBD    4 CAO  SAS  CAU  HBD
CONECT      SAS    2 CBD  CAT
CONECT      CAT    3 SAS  OAE  NAP
CONECT      OAE    1 CAT
CONECT      NAP    3 CAT  CAU HNAP
CONECT      CAU    3 CBD  NAP  OAF
CONECT      OAF    1 CAU
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HOAG    1 OAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBD    1 CBD
CONECT     HNAP    1 NAP
END   
HET    TDZ             58
HETSYN     TDZ TROGLITAZONE
HETNAM     TDZ (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHY
HETNAM   2 TDZ DRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,
HETNAM   3 TDZ 4-DIONE
FORMUL      TDZ    C24 H27 N1 O5 S1

RESIDUE    TE      1
END   
HET    TE               1
HETNAM     TE  TELLURIUM
FORMUL      TE     Te1

RESIDUE   TE1     40
CONECT      CAA    4 CAF  HAA HAAA HAAB
CONECT      OAB    2 CAH HOAB
CONECT      OAC    2 CAD  CAJ
CONECT      CAD    4 OAC  HAD HADA HADB
CONECT      CAE    4 CAF  HAE HAEA HAEB
CONECT      CAF    4 CAA  CAE  CAG  HAF
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 OAB  CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  CAO
CONECT      CAJ    3 OAC  CAI  CAK
CONECT      CAK    3 CAJ  CAQ  HAK
CONECT      OAL    2 CAN HOAL
CONECT      OAM    1 CAN
CONECT      CAN    3 OAL  OAM  CAS
CONECT      CAO    3 CAI  CAP  HAO
CONECT      CAP    3 CAO  CAQ  CAT
CONECT      CAQ    3 CAK  CAP  OAR
CONECT      OAR    2 CAQ HOAR
CONECT      CAS    3 CAN  CAT  HAS
CONECT      CAT    3 CAP  CAS  HAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT     HOAR    1 OAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT     HOAL    1 OAL
END   
HET    TE1             40
HETNAM     TE1 (2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-me
HETNAM   2 TE1 thoxyphenyl}prop-2-enoic acid
FORMUL      TE1    C15 H20 O5

RESIDUE   TE2    117
CONECT      CAA    4 NOP  HAA HAAA HAAB
CONECT      CAB    4 NCA  HAB HABA HABB
CONECT      CAC    4 CCB  HAC HACA HACB
CONECT      CAD    4 CCB  HAD HADA HADB
CONECT      CAE    4 CCC  HAE HAEA HAEB
CONECT      CAF    4 CCC  HAF HAFA HAFB
CONECT      NAG    3 SCD HNAG HNAA
CONECT      OAH    1 CBO
CONECT      OAI    1 SCD
CONECT      OAJ    1 SCD
CONECT      CAK    3 CAM  CBP  HAK
CONECT      CAL    4 CAN  CBQ  HAL HALA
CONECT      CAM    3 CAK  CBR  HAM
CONECT      CAN    3 CAL  CBT  HAN
CONECT      CAO    3 CAQ  CAS  HAO
CONECT      CAP    3 CAR  CAV  HAP
CONECT      CAQ    3 CAO  CAY  HAQ
CONECT      CAR    3 CAP  CAZ  HAR
CONECT      CAS    3 CAO  CBW  HAS
CONECT      CAT    3 CAW  CBU  HAT
CONECT      CAU    3 CAX  CBU  HAU
CONECT      CAV    3 CAP  CBX  HAV
CONECT      CAW    3 CAT  CBV  HAW
CONECT      CAX    3 CAU  CBV  HAX
CONECT      CAY    3 CAQ  CBY  HAY
CONECT      CAZ    3 CAR  CBZ  HAZ
CONECT      CBA    4 CBB  CBC  HBA HBAA
CONECT      CBB    4 CBA  CBD  HBB HBBA
CONECT      CBC    4 CBA  CBF  HBC HBCA
CONECT      CBD    4 CBB  CBG  HBD HBDA
CONECT      CBE    4 CBH  CBI  HBE HBEA
CONECT      CBF    4 CBC  NBL  HBF HBFA
CONECT      CBG    4 CBD  NBM  HBG HBGA
CONECT      CBH    4 CBE  CBP  HBH HBHA
CONECT      CBI    4 CBE  CBQ  HBI HBIA
CONECT      CBJ    4 CBK  CBO  HBJ HBJA
CONECT      CBK    4 CBJ  CBU  HBK HBKA
CONECT      NBL    3 CBF  CBO HNBL
CONECT      NBM    3 CBG  CBS HNBM
CONECT      CBO    3 OAH  CBJ  NBL
CONECT      CBP    3 CAK  CBH  CBS
CONECT      CBQ    3 CAL  CBI  CBS
CONECT      CBR    3 CAM  CCB  NOP
CONECT      CBS    3 NBM  CBP  CBQ
CONECT      CBT    3 CAN  NCA  CCC
CONECT      CBU    3 CAT  CAU  CBK
CONECT      CBV    3 CAW  CAX  SCD
CONECT      CBW    3 CAS  CBY  NOP
CONECT      CBX    3 CAV  CBZ  NCA
CONECT      CBY    3 CAY  CBW  CCB
CONECT      CBZ    3 CAZ  CBX  CCC
CONECT      NCA    3 CAB  CBT  CBX
CONECT      CCB    4 CAC  CAD  CBR  CBY
CONECT      CCC    4 CAE  CAF  CBT  CBZ
CONECT      SCD    4 NAG  OAI  OAJ  CBV
CONECT      NOP    3 CAA  CBR  CBW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HNAG    1 NAG
CONECT     HNAA    1 NAG
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HNBL    1 NBL
CONECT     HNBM    1 NBM
END   
HET    TE2            117
HETNAM     TE2 3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trim
HETNAM   2 TE2 ethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(
HETNAM   3 TE2 1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylide
HETNAM   4 TE2 ne]cyclohex-1-en-1-yl}amino)hexyl]propanamide
FORMUL      TE2    C47 H61 N5 O3 S1

RESIDUE   TE6     13
CONECT      O1     2 TE1  HO1
CONECT      O2     2 TE1 HO1A
CONECT      O3     2 TE1  HO2
CONECT      HO1    1 O1
CONECT     HO1A    1 O2
CONECT      HO2    1 O3
CONECT      O4     2 TE1  HO3
CONECT      O5     2 TE1 HO3A
CONECT      O6     2 TE1  HO4
CONECT      HO3    1 O4
CONECT     HO3A    1 O5
CONECT      HO4    1 O6
END   
HET    TE6             13
HETNAM     TE6 Orthotelluric acid
FORMUL      TE6    H6 O6 Te1

RESIDUE   TE7     45
CONECT      CAA    4 OAO  HAA HAAA HAAB
CONECT      CAB    4 NAX  HAB HABA HABB
CONECT      CAC    4 NAX  HAC HACA HACB
CONECT      OAD    1 CAR
CONECT      CAE    3 CAH  CAP  HAE
CONECT      CAF    3 CAG  CAQ  HAF
CONECT      CAG    3 CAF  CAS  HAG
CONECT      CAH    3 CAE  CAU  HAH
CONECT      CAI    3 NAM  NAY  HAI
CONECT      CAJ    3 CAP  CAT  HAJ
CONECT      CAK    4 CAL  NAN  HAK HAKA
CONECT      CAL    4 CAK  NAX  HAL HALA
CONECT      NAM    2 CAI  CAS
CONECT      NAN    3 CAK  CAQ HNAN
CONECT      OAO    2 CAA  CAP
CONECT      CAP    3 CAE  CAJ  OAO
CONECT      CAQ    3 CAF  NAN  CAV
CONECT      CAR    3 OAD  CAT  CAV
CONECT      CAS    3 CAG  NAM  CAW
CONECT      CAT    3 CAJ  CAR  CAU
CONECT      CAU    3 CAH  CAT  NAY
CONECT      CAV    3 CAQ  CAR  CAW
CONECT      CAW    3 CAS  CAV  NAY
CONECT      NAX    3 CAB  CAC  CAL
CONECT      NAY    3 CAI  CAU  CAW
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAN    1 NAN
END   
HET    TE7             45
HETNAM     TE7 5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[
HETNAM   2 TE7 4,5,1-de]acridin-6-one
FORMUL      TE7    C19 H20 N4 O2

RESIDUE   TEA     23
CONECT      N      4 C11  C21  C31  HN
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C21    4 N    C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C31    4 N    C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      HN     1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TEA             23
HETNAM     TEA TRIETHYLAMMONIUM ION
FORMUL      TEA    C6 H16 N1 1+

RESIDUE   TEB     48
CONECT      C7     3 O14  C6   H7
CONECT      O14    1 C7
CONECT      C6     4 C7   C8   C5   H6
CONECT      C8     4 C6   O15  C9   H8
CONECT      O15    2 C8  HO15
CONECT      C9     4 C8   H9   H9A  H9B
CONECT      C5     4 C6   C1   N4   H5
CONECT      C1     4 C5   C10  C2   H1
CONECT      C10    4 C1   H10 H10A H10B
CONECT      N4     3 C5   C3   HN4
CONECT      C3     3 N4   C11  C2
CONECT      C11    3 C3   O13  O12
CONECT      O13    2 C11 HO13
CONECT      O12    1 C11
CONECT      C2     3 C1   C3   S16
CONECT      S16    2 C2   C17
CONECT      C17    4 S16  C20  C18  H17
CONECT      C20    4 C17  N19  H20 H20A
CONECT      N19    3 C20  C18  C21
CONECT      C18    4 C17  N19  H18 H18A
CONECT      C21    3 N19  N25  S22
CONECT      N25    2 C21  C24
CONECT      C24    4 N25  C23  H24 H24A
CONECT      C23    4 C24  S22  H23 H23A
CONECT      S22    2 C21  C23
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     HO15    1 O15
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      HN4    1 N4
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     HO13    1 O13
END   
HET    TEB             48
HETSYN     TEB Tebipenem (open form)
HETNAM     TEB (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio
HETNAM   2 TEB )-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- d
HETNAM   3 TEB ihydro-1H-pyrrole-2-carboxylic acid
FORMUL      TEB    C16 H23 N3 O4 S2

RESIDUE   TED     82
CONECT      P      4 O5'  OP3  OP1  OP2
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O9   N10
CONECT      O9     1 C9
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  CY5 HN13
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CY1    4 CY5  NYA  HY1 HY1A
CONECT      OY1    1 CY5
CONECT      CY2    4 CY6  NYB  HY2 HY2A
CONECT      OY2    1 CY6
CONECT      CY3    4 CY7  NYB  HY3 HY3A
CONECT      OY3    1 CY7
CONECT      CY4    4 CY8  NYA  HY4 HY4A
CONECT      OY4    2 CY8 HOY4
CONECT      CY5    3 N13  CY1  OY1
CONECT      CY6    3 CY2  OY2  OY6
CONECT      OY6    2 CY6 HOY6
CONECT      CY7    3 CY3  OY3  OY7
CONECT      OY7    2 CY7 HOY7
CONECT      CY8    3 CY4  OY4  OY8
CONECT      OY8    1 CY8
CONECT      CYA    4 NYA  CYB  HYA HYAA
CONECT      NYA    3 CY1  CY4  CYA
CONECT      CYB    4 CYA  NYB  HYB HYBA
CONECT      NYB    3 CY2  CY3  CYB
CONECT      OP3    2 P   HOP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HY1    1 CY1
CONECT     HY1A    1 CY1
CONECT      HY2    1 CY2
CONECT     HY2A    1 CY2
CONECT      HY3    1 CY3
CONECT     HY3A    1 CY3
CONECT      HY4    1 CY4
CONECT     HY4A    1 CY4
CONECT     HOY4    1 OY4
CONECT     HOY6    1 OY6
CONECT     HOY7    1 OY7
CONECT      HYA    1 CYA
CONECT     HYAA    1 CYA
CONECT      HYB    1 CYB
CONECT     HYBA    1 CYB
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    TED             82
HETNAM     TED 5-[(1E)-14-carboxy-10,13-bis(carboxymethyl)-3,8-dioxo-4
HETNAM   2 TED ,7,10,13-tetraazatetradec-1-en-1-yl]-2'-deoxyuridine 5'
HETNAM   3 TED -(dihydrogen phosphate)
FORMUL      TED    C24 H35 N6 O16 P1

RESIDUE   TEE      9
CONECT      N      3 CA   HN1  HN2
CONECT      CB     3 CA   SG   HB2
CONECT      CA     3 N    CB   HA
CONECT      SG     2 CB   HS
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HS     1 SG
END   
HET    TEE              9
HETSYN     TEE 2-THIOETHENAMINE
HETNAM     TEE 2-AMINO-ETHENETHIOL
FORMUL      TEE    C2 H5 N1 S1

RESIDUE   TEF     28
CONECT      CA     4 N    CB   C    HA
CONECT      N      3 CA   H    H2
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      N2     3 N3   N5   CZ
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      N3     2 N2   C7
CONECT      CD1    3 CG   CE1  HD1
CONECT      N4     2 N5   C7
CONECT      CE1    3 CD1  CZ   HE1
CONECT      N5     2 N2   N4
CONECT      CZ     3 N2   CE1  CE2
CONECT      C7     3 N3   N4   H7
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   OXT  O
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      H7     1 C7
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
END   
HET    TEF             28
HETSYN     TEF p-(2-tetrazolyl)-phenylalanine
HETNAM     TEF 4-(2H-tetrazol-2-yl)-L-phenylalanine
FORMUL      TEF    C10 H11 N5 O2

RESIDUE   TEI     38
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C19
CONECT      C5     3 S1   C4   C20
CONECT      C6     3 C2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    2 C8   N13
CONECT      N13    1 C12
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C4  H191 H192 H193
CONECT      C20    3 C5   O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 O21
END   
HET    TEI             38
HETNAM     TEI 2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARB
HETNAM   2 TEI OXYLIC ACID
FORMUL      TEI    C16 H16 N2 O3 S1

RESIDUE   TEJ     69
CONECT      O21    1 C17
CONECT      C17    3 O21  C18  O16
CONECT      C18    3 C17  C20  C19
CONECT      C20    3 C18  H20 H20A
CONECT      C19    4 C18  C15  H19  H51
CONECT      C15    4 C19  O16  C12  H15
CONECT      O16    2 C17  C15
CONECT      C12    4 C15  C10  H12 H12A
CONECT      C10    4 C12  C11  C7   H10
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C7     4 C10  C8   C6   H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C5   H9   H9A
CONECT      C5     4 C9   C6   C4   H5
CONECT      C6     4 C7   C5   C22  C1
CONECT      C22    4 C6   H22 H22A H22B
CONECT      C4     3 C5   C3   C23
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT      C23    3 C4   C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C30
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  O34  C73  H27
CONECT      O34    2 C27 HO34
CONECT      C73    4 C27  C29  H73 H73A
CONECT      C29    4 C73  O32  C30  H29
CONECT      O32    2 C29 HO32
CONECT      C30    3 C25  C29  C31
CONECT      C31    3 C30  H31 H31A
CONECT      H31    1 C31
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H19    1 C19
CONECT      H51    1 C19
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H5     1 C5
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     HO34    1 O34
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H29    1 C29
CONECT     HO32    1 O32
CONECT     H31A    1 C31
END   
HET    TEJ             69
HETSYN     TEJ (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone
HETNAM     TEJ (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-se
HETNAM   2 TEJ cocholesta-5,7,10,25(27)-tetraen-26-one
FORMUL      TEJ    C27 H38 O4

RESIDUE   TEL    123
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2   N6   C7   H3
CONECT      C4     4 C2   C8   O9   H4
CONECT      O5     2 C2   C10
CONECT      N6     3 C3   C10  C11
CONECT      C7     4 C3   C12  C13  H7
CONECT      C8     4 C4   C14  H81  H82
CONECT      O9     2 C4   C15
CONECT      C10    3 O5   N6   O16
CONECT      C11    4 N6   C17 H111 H112
CONECT      C12    4 C7  H121 H122 H123
CONECT      C13    3 C7   O18  C19
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    3 O9   O20  C21
CONECT      O16    1 C10
CONECT      C17    4 C11  C22 H171 H172
CONECT      O18    1 C13
CONECT      C19    4 C13  C23  C24  H19
CONECT      O20    1 C15
CONECT      C21    4 C15  C25  C26  H21
CONECT      C22    4 C17  C27 H221 H222
CONECT      C23    4 C19 H231 H232 H233
CONECT      C24    4 C19  C28 H241 H242
CONECT      C25    4 C21 H251 H252 H253
CONECT      C26    3 C21  O29  C30
CONECT      C27    4 C22  N31 H271 H272
CONECT      C28    4 C24  O32  C33  C34
CONECT      O29    1 C26
CONECT      C30    4 C26  C34  C35  H30
CONECT      N31    3 C27  C36  C37
CONECT      O32    2 C28  C38
CONECT      C33    4 C28 H331 H332 H333
CONECT      C34    4 C28  C30  O39  H34
CONECT      C35    4 C30 H351 H352 H353
CONECT      C36    3 N31  C40  H36
CONECT      C37    3 N31  N41  H37
CONECT      C38    4 O32 H381 H382 H383
CONECT      O39    2 C34  C42
CONECT      C40    3 C36  N41  C43
CONECT      N41    2 C37  C40
CONECT      C42    4 O39  C44  O45  H42
CONECT      C43    3 C40  C46  C47
CONECT      C44    4 C42  O48  C49  H44
CONECT      O45    2 C42  C50
CONECT      C46    3 C43  C51  H46
CONECT      C47    3 C43  N52  H47
CONECT      O48    2 C44  H48
CONECT      C49    4 C44  N53  C54  H49
CONECT      C50    4 O45  C54  C55  H50
CONECT      C51    3 C46  C56  H51
CONECT      N52    2 C47  C56
CONECT      N53    3 C49  C57  C58
CONECT      C54    4 C49  C50 H541 H542
CONECT      C55    4 C50 H551 H552 H553
CONECT      C56    3 C51  N52  H56
CONECT      C57    4 N53 H571 H572 H573
CONECT      C58    4 N53 H581 H582 H583
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 O48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT      H56    1 C56
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
END   
HET    TEL            123
HETSYN     TEL (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12- [(4-O-ACETYL-2
HETSYN   2 TEL ,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL) OX
HETSYN   3 TEL Y] -14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO) BE
HETSYN   4 TEL TA-D-XYLO-HEXOPYRANOSYL]OXY} -5,7,8,11,13,15-HEXAMETHYL
HETSYN   5 TEL -4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE
HETNAM     TEL TELITHROMYCIN
FORMUL      TEL    C43 H65 N5 O10

RESIDUE   TEM     22
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   C9   H2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT      C9     4 C2   C10  H91  H92
CONECT      C10    3 C9   O11  H10
CONECT      O11    1 C10
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 C10
END   
HET    TEM             22
HETNAM     TEM N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
FORMUL      TEM    C7 H11 N1 O3

RESIDUE   TEN     26
CONECT      P1     4 O1   O2   O3   O4
CONECT      O1     1 P1
CONECT      O2     2 P1   C1
CONECT      C1     4 O2   C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      O3     2 P1   C3
CONECT      C3     4 O3   C4   H31  H32
CONECT      C4     4 C3   H41  H42  H43
CONECT      O4     2 P1   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   H61  H62  H63
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    TEN             26
HETNAM     TEN TRIETHYL PHOSPHATE
FORMUL      TEN    C6 H15 O4 P1

RESIDUE   TEO     13
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    1 C1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4A  O4B
CONECT      O4A    1 C4
CONECT      O4B    2 C4  HOB4
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     HOB4    1 O4B
END   
HET    TEO             13
HETNAM     TEO MALATE LIKE INTERMEDIATE
FORMUL      TEO    C4 H4 O5 2-

RESIDUE   TEP     21
CONECT      C1     4 N1   H11  H12  H13
CONECT      N1     3 C1   C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HN7    1 N7
CONECT      H8     1 C8
END   
HET    TEP             21
HETNAM     TEP THEOPHYLLINE
FORMUL      TEP    C7 H8 N4 O2

RESIDUE   TER     40
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  N14 H131 H132
CONECT      N14    3 C13 HN41 HN42
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N14
CONECT     HN42    1 N14
END   
HET    TER             40
HETSYN     TER THERMOSPERMINE; PA(334)
HETNAM     TER N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)-1,4-DIAMINOBUTANE
FORMUL      TER    C10 H26 N4

RESIDUE   TES     49
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  HO7
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      HO7    1 O17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TES             49
HETNAM     TES TESTOSTERONE
FORMUL      TES    C19 H28 O2

RESIDUE   TET     81
CONECT      C1     3 N1   C6   O1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   N2   O2
CONECT      N2     3 C3   C5   C2
CONECT      C5     3 N2   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      O1     1 C1
CONECT      O2     1 C3
CONECT      C9     4 C2   C15  O11  H9
CONECT      C2     4 N2   C9   O3   H2
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C15  C12  H4
CONECT      C15    4 C9   C4   O14  H15
CONECT      C12    4 C4   O4  H121 H122
CONECT      O14    2 C15  HO4
CONECT      O11    2 C9   HO1
CONECT      O4     2 C12  P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   C10
CONECT      O9     1 P2
CONECT      O10    2 P2   HO0
CONECT      C10    4 O8   C18  O23  H10
CONECT      C18    4 C10  C13  N3   H18
CONECT      C13    4 C18  C20  O21  H13
CONECT      C20    4 C13  C16  O22  H20
CONECT      C16    4 C20  C17  O23  H16
CONECT      C17    4 C16  O24 H171 H172
CONECT      C7     3 N3   O12  C8
CONECT      N3     3 C18  C7   HN3
CONECT      O21    2 C13  C11
CONECT      O22    2 C20  HO2
CONECT      O23    2 C10  C16
CONECT      O24    2 C17  H24
CONECT      O12    1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C11    4 O21  C19  O13  C14
CONECT      C19    4 C11  F1  H191 H192
CONECT      O13    2 C11  P3
CONECT      P3     4 O13  O15  O16  O17
CONECT      O15    1 P3
CONECT      O16    2 P3   HOF
CONECT      O17    2 P3   HO7
CONECT      C14    3 C11  O18  O19
CONECT      O18    2 C14  HO8
CONECT      O19    1 C14
CONECT      F1     1 C19
CONECT      HN1    1 N1
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O14
CONECT      HO1    1 O11
xxCONECT      HO6    1 O6
xxCONECT      HO0    1 O10
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      HO2    1 O22
CONECT      H24    1 O24
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      HOF    1 O16
xxCONECT      HO7    1 O17
CONECT      HO8    1 O18
END   
HET    TET             81
HETNAM     TET URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-P
HETNAM   2 TET HOSPHONOOXY)PROPIONIC ACID
FORMUL      TET    C20 H31 F1 N3 O23 P3

RESIDUE   TEU     45
CONECT      O1     2 C1'  C1
CONECT      C1'    4 O1   C2'  H1   H2
CONECT      C2'    3 C1'  O2'  C3'
CONECT      O2'    1 C2'
CONECT      C3'    4 C2'  O3'  C4'  H3
CONECT      O3'    2 C3'  H4
CONECT      C4'    4 C3'  O4'  C5'  H5
CONECT      O4'    2 C4'  H6
CONECT      C5'    4 C4'  O5'  C6'  H7
CONECT      O5'    2 C5'  H8
CONECT      C6'    4 C5'  O6'  H9   H10
CONECT      O6'    2 C6'  H11
CONECT      C1     4 O1   C2   O5   H12
CONECT      C2     4 C1   O2   C3   H13
CONECT      O2     2 C2   H14
CONECT      C3     4 C2   O3   C4   H15
CONECT      O3     2 C3   H16
CONECT      C4     4 C3   O4   C5   H17
CONECT      O4     2 C4   H18
CONECT      C5     4 C4   O5   C6   H19
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H20  H21
CONECT      O6     2 C6   H22
CONECT      H1     1 C1'
CONECT      H2     1 C1'
CONECT      H3     1 C3'
CONECT      H4     1 O3'
CONECT      H5     1 C4'
CONECT      H6     1 O4'
CONECT      H7     1 C5'
CONECT      H8     1 O5'
CONECT      H9     1 C6'
CONECT      H10    1 C6'
CONECT      H11    1 O6'
CONECT      H12    1 C1
CONECT      H13    1 C2
CONECT      H14    1 O2
CONECT      H15    1 C3
CONECT      H16    1 O3
CONECT      H17    1 C4
CONECT      H18    1 O4
CONECT      H19    1 C5
CONECT      H20    1 C6
CONECT      H21    1 C6
CONECT      H22    1 O6
END   
HET    TEU             45
HETNAM     TEU 1-O-alpha-D-glucopyranosyl-D-fructose
FORMUL      TEU    C12 H22 O11

RESIDUE   TF1     47
CONECT      N1     3 C1   C2   C3
CONECT      C1     3 N1   C4   O1
CONECT      C2     4 N1   C5   C6   H2
CONECT      C3     4 N1   C7  H3C1 H3C2
CONECT      C4     4 C1   C8   C9   O2
CONECT      O1     1 C1
CONECT      C5     4 C2   N2  H5C1 H5C2
CONECT      C6     4 C2  H6C1 H6C2 H6C3
CONECT      C7     4 C3   N2   C10  H7
CONECT      C8     4 C4   F1   F2   F3
CONECT      C9     4 C4  H9C1 H9C2 H9C3
CONECT      O2     2 C4   HA
CONECT      N2     3 C5   C7   C11
CONECT      C10    4 C7  H101 H102 H103
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      C11    3 N2   C12  O3
CONECT      C12    3 C11  C13  C14
CONECT      O3     1 C11
CONECT      C13    3 C12  C15  H13
CONECT      C14    3 C12  C16  H14
CONECT      C15    3 C13  C17  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C15  C16  C18
CONECT      C18    2 C17  N3
CONECT      N3     1 C18
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      HA     1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    TF1             47
HETNAM     TF1 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDR
HETNAM   2 TF1 OXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITR
HETNAM   3 TF1 ILE
FORMUL      TF1    C18 H20 F3 N3 O3

RESIDUE   TF2     50
CONECT      C1     3 S1   C2   C3
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      N1     3 S1   C6   C7
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C4     3 C2   C8   C9
CONECT      C5     3 C3   C8   H5
CONECT      C6     3 N1   C10  C11
CONECT      C7     4 N1   C12 H7C1 H7C2
CONECT      C8     3 C4   C5   N2
CONECT      C9     4 C4  H9C1 H9C2 H9C3
CONECT      C10    3 C6   C13  H10
CONECT      C11    3 C6   C14  H11
CONECT      C12    4 C7  H121 H122 H123
CONECT      N2     3 C8   C15  HA
CONECT      C13    3 C10  C16  H13
CONECT      C14    3 C11  C16  H14
CONECT      C15    3 N2   C17  O3
CONECT      C16    3 C13  C14  H16
CONECT      C17    4 C15  C18  C19  O4
CONECT      O3     1 C15
CONECT      C18    4 C17  F1   F2   F3
CONECT      C19    4 C17 H191 H192 H193
CONECT      O4     2 C17  H4
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      F3     1 C18
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      HA     1 N2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H4     1 O4
END   
HET    TF2             50
HETNAM     TF2 (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TR
HETNAM   2 TF2 IFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
FORMUL      TF2    C19 H21 F3 N2 O4 S1

RESIDUE   TF3     50
CONECT      C1     3 C2   C3   O1
CONECT      C2     3 C1   C4   CL1
CONECT      C3     3 C1   C5   H3
CONECT      O1     2 C1   C6
CONECT      C4     3 C2   C7   H4
CONECT      CL1    1 C2
CONECT      C5     3 C3   C7   H5
CONECT      C6     4 O1   C8  H6C1 H6C2
CONECT      C7     3 C4   C5   C9
CONECT      C8     3 C6   C10  C11
CONECT      C9     4 C7   C12 H9C1 H9C2
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C8   C14  H11
CONECT      C12    3 C9   N1   O2
CONECT      C13    3 C10  C15  H13
CONECT      C14    3 C11  C15  H14
CONECT      N1     3 C12  C16  H1
CONECT      O2     1 C12
CONECT      C15    3 C13  C14  C17
CONECT      C16    4 N1   C18 H161 H162
CONECT      C17    4 C15  C19  C20  H17
CONECT      C18    4 C16  N2  H181 H182
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      N2     3 C18 H2N1 H2N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H1     1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
END   
HET    TF3             50
HETNAM     TF3 N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]
HETNAM   2 TF3 PHENYL} ACETAMIDE
FORMUL      TF3    C20 H25 Cl1 N2 O2

RESIDUE   TF4      8
CONECT      C1     4 C    CL1  CL2  H1
CONECT      C      3 C1   O    O2
CONECT      O      1 C
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      O2     2 C    H2
CONECT      H1     1 C1
CONECT      H2     1 O2
END   
HET    TF4              8
HETNAM     TF4 DICHLORO-ACETIC ACID
FORMUL      TF4    C2 H2 Cl2 O2

RESIDUE   TF5     30
CONECT      C10    3 C9   C11  H10
CONECT      C17    4 C16  O20 H171 H172
CONECT      C16    4 C17  O   H161 H162
CONECT      C8     3 C7   F13  C9
CONECT      C7     3 C8   F    C6
CONECT      C5     3 C4   C    H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   O
CONECT      C2     3 C3   C6   C1
CONECT      O      2 C16  C3
CONECT      C      3 C5   C1   H
CONECT      F13    1 C8
CONECT      F      1 C7
CONECT      C9     3 C10  C8   F14
CONECT      F14    1 C9
CONECT      C11    3 C10  C6   H11
CONECT      C6     3 C7   C2   C11
CONECT      C1     3 C2   C    H1
CONECT      O20    2 C17 HO20
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H      1 C
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT     HO20    1 O20
END   
HET    TF5             30
HETNAM     TF5 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL
FORMUL      TF5    C14 H11 F3 O2

RESIDUE   TF6     46
CONECT      N3     3 C4   C8   C2
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   C1   H6
CONECT      C7     4 C6   C12  H7   H7A
CONECT      C8     3 N3   O9   O3
CONECT      C13    3 C12  C14  H13
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C24  H21
CONECT      C24    3 C21  C23  C25
CONECT      O9     1 C8
CONECT      C2     4 N3   C1   H2   H2A
CONECT      C1     4 C6   C2   H1   H1A
CONECT      C12    3 C7   C13  C17
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  O18
CONECT      O18    2 C16  C19
CONECT      C19    3 C20  O18  N24
CONECT      N24    2 C19  C23
CONECT      C23    3 C24  N24  H23
CONECT      C25    4 C24  F28  F26  F27
CONECT      F28    1 C25
CONECT      F26    1 C25
CONECT      F27    1 C25
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      O3     2 C8   H19
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT      H19    1 O3
END   
HET    TF6             46
HETNAM     TF6 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piper
HETNAM   2 TF6 idine-1-carboxylic acid
FORMUL      TF6    C19 H19 F3 N2 O3

RESIDUE   TF7     30
CONECT      S1     4 C2   O12  O13  HS1
CONECT      C2     4 S1   C3   C14  C20
CONECT      C3     4 C2   N4   C9   H3
CONECT      N4     3 C3   HN4 HN4A
CONECT      C9     3 C3   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9  HO11
CONECT      O12    2 S1  HO12
CONECT      O13    2 S1  HO13
CONECT      C14    4 C2   N15  H14 H14A
CONECT      N15    3 C14  N16  C19
CONECT      N16    2 N15  N17
CONECT      N17    2 N16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 N15  C18  H19
CONECT      C20    4 C2   H20 H20A H20B
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT     HO11    1 O11
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      HS1    1 S1
END   
HET    TF7             30
HETNAM     TF7 (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triaz
HETNAM   2 TF7 ol-1-yl)-D-valine
FORMUL      TF7    C7 H14 N4 O4 S1

RESIDUE   TFA      8
CONECT      C1     3 C2   O    OXT
CONECT      C2     4 C1   F1   F2   F3
CONECT      O      1 C1
CONECT      F1     1 C2
CONECT      F2     1 C2
CONECT      F3     1 C2
CONECT      OXT    2 C1   HXT
CONECT      HXT    1 OXT
END   
HET    TFA              8
HETNAM     TFA trifluoroacetic acid
FORMUL      TFA    C2 H1 F3 O2

RESIDUE   TFB     16
CONECT      OA     2 CA   CD
CONECT      CA     4 OA   C    CB   HA
CONECT      C      3 CA   OB   OXT
CONECT      OB     2 C    HB
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 OA   CG   HD1  HD2
CONECT      OXT    1 C
CONECT      HA     1 CA
CONECT      HB     1 OB
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
END   
HET    TFB             16
HETNAM     TFB TETRAHYDROFURAN-2-CARBOXYLIC ACID
FORMUL      TFB    C5 H8 O3

RESIDUE   TFC     35
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   S1   H81  H82
CONECT      S1     2 C8   C9
CONECT      C9     4 S1   C10  H91  H92
CONECT      C10    3 C9   O1   C11
CONECT      O1     1 C10
CONECT      C11    4 C10  F1   F2   F3
CONECT      F1     1 C11
CONECT      F2     1 C11
CONECT      F3     1 C11
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
END   
HET    TFC             35
HETNAM     TFC 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
FORMUL      TFC    C11 H19 F3 O1 S1

RESIDUE   TFD     44
CONECT      F1     1 C18
CONECT      C18    4 F1   F2   F3   C14
CONECT      F2     1 C18
CONECT      F3     1 C18
CONECT      C14    3 C18  N6   C15
CONECT      N6     2 C14  C13
CONECT      C15    3 C14  C16  H1
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C13  H3
CONECT      C13    3 N6   C17  N5
CONECT      N5     3 C13  C11  H4
CONECT      C11    4 N5   C10  H5   H6
CONECT      C10    4 C11  N4   H7   H8
CONECT      N4     3 C10  C7   H9
CONECT      C7     3 N4   C8   N3
CONECT      C8     3 C7   CL   C9
CONECT      CL     1 C8
CONECT      N3     2 C7   C6
CONECT      C6     3 N3   N2   C5
CONECT      N2     2 C6   C9
CONECT      C9     3 C8   N2   C12
CONECT      C12    4 C9   H10  H11  H12
CONECT      C5     3 C6   N1   C4
CONECT      N1     2 C5   C1
CONECT      C1     3 N1   C2   H13
CONECT      C2     3 C1   C3   H14
CONECT      C3     3 C2   C4   H15
CONECT      C4     3 C5   C3   H16
CONECT      H1     1 C15
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 N5
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N4
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C1
CONECT      H14    1 C2
CONECT      H15    1 C3
CONECT      H16    1 C4
END   
HET    TFD             44
HETNAM     TFD N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'
HETNAM   2 TFD -[6-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
FORMUL      TFD    C18 H16 Cl1 F3 N6

RESIDUE   TFE     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  CB'
CONECT      CB'    4 O2'  CC' HB'1 HB'2
CONECT      CC'    4 CB'  FD'  FE'  FF'
CONECT      FD'    1 CC'
CONECT      FE'    1 CC'
CONECT      FF'    1 CC'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TFE             43
HETNAM     TFE 2'-O-[2-(TRIFLUORO)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TFE    C12 H16 F3 N2 O9 P1

RESIDUE   TFF     50
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  C3B
CONECT      PG     4 O1G  O2G  C3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      F1A    1 C3A
CONECT      O1A    1 PA
CONECT      F1B    1 C3B
CONECT      O1B    1 PB
CONECT      O1G    2 PG   H16
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      F2A    1 C3A
CONECT      O2A    2 PA   H17
CONECT      F2B    1 C3B
CONECT      O2B    2 PB   H14
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   F1A  F2A
CONECT      C3B    4 PB   PG   F1B  F2B
CONECT      O3G    2 PG   H15
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
xxCONECT      H14    1 O2B
xxCONECT      H15    1 O3G
xxCONECT      H16    1 O1G
xxCONECT      H17    1 O2A
END   
HET    TFF             50
HETNAM     TFF 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)pho
HETNAM   2 TFF sphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine
FORMUL      TFF    C12 H17 F4 N2 O12 P3

RESIDUE   TFG     45
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C19
CONECT      C19    3 C13  C12  N2
CONECT      C12    3 C19  N3   H12
CONECT      N3     2 C12  C11
CONECT      C11    3 N3   C10  N2
CONECT      C10    4 C11  N1  H101 H102
CONECT      N2     3 C19  C11  C9
CONECT      C9     4 N2   C8  H9C1 H9C2
CONECT      C8     4 C9   N1  H8C1 H8C2
CONECT      N1     3 C10  C8   C7
CONECT      C7     3 N1   O1   C4
CONECT      O1     1 C7
CONECT      C4     3 C7   S1   C3
CONECT      S1     2 C4   C1
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S1   C2   C5
CONECT      C5     4 C1   C6   O3   O2
CONECT      C6     4 C5   F1   F2   F3
CONECT      F1     1 C6
CONECT      F2     1 C6
CONECT      F3     1 C6
CONECT      O3     2 C5   HA
CONECT      O2     2 C5   HB
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H12    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HA     1 O3
CONECT      HB     1 O2
END   
HET    TFG             45
HETNAM     TFG 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-
HETNAM   2 TFG A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DI
HETNAM   3 TFG OL
FORMUL      TFG    C19 H16 F3 N3 O3 S1

RESIDUE   TFH      2
CONECT      N6A    1 N6B
CONECT      N6B    1 N6A
END   
HET    TFH              2
HETNAM     TFH NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE
FORMUL      TFH    N2

RESIDUE   TFI     55
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N4
CONECT      C11    3 C10  N3   H11
CONECT      C12    3 C13  N2   N3
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N5
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 S1  H191 H192 H193
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C12
CONECT      N3     2 C11  C12
CONECT      N4     3 C10  S1   HN4
CONECT      N5     3 C16 HN51 HN52
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      S1     4 C19  N4   O4   O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
END   
HET    TFI             55
HETNAM     TFI 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-D
HETNAM   2 TFI IHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-
HETNAM   3 TFI OXOPROPYL)ACETAMIDE
FORMUL      TFI    C19 H22 F3 N5 O5 S1

RESIDUE   TFK     56
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C1   C3   O1
CONECT      C3     4 C2   C4   N1   H3
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     3 C8   N1   O2
CONECT      C8     4 C7   N2   H81  H82
CONECT      C9     3 C10  N2   O3
CONECT      C10    3 C9   C11  N3
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 N4  H201 H202 H203
CONECT      N1     3 C3   C7   HN1
CONECT      N2     3 C8   C9   C13
CONECT      N3     3 C10  S1   HN3
CONECT      N4     3 C20  S1   HN4
CONECT      O1     1 C2
CONECT      O2     1 C7
CONECT      O3     1 C9
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      S1     4 N3   N4   O4   O5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN4    1 N4
END   
HET    TFK             56
HETNAM     TFK 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,
HETNAM   2 TFK 3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDI
HETNAM   3 TFK NE ACETAMIDE
FORMUL      TFK    C20 H23 F3 N4 O5 S1

RESIDUE   TFL     37
CONECT      C2     3 C3   C7   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C5   N1   S1
CONECT      N1     3 C8   C9   C17
CONECT      C9     3 N1   C10  C14
CONECT      S1     2 C8   C10
CONECT      C10    3 C9   S1   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  O3
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O3     2 C12  HA
CONECT      N2     3 C2   C15  C16
CONECT      C15    4 N2  H151 H152 H153
CONECT      C16    4 N2  H161 H162 H163
CONECT      C17    4 N1  H171 H172 H173
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HA     1 O3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    TFL             37
HETNAM     TFL 2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL-1,3-BENZ
HETNAM   2 TFL OTHIAZOL-3-IUM
FORMUL      TFL    C16 H17 N2 O1 S1 1+

RESIDUE   TFM     27
CONECT      N1     3 C   HN11 HN12
CONECT      C      3 N1   S    N2
CONECT      S      2 C    C1'
CONECT      N2     2 C    C1
CONECT      C1     3 N2   C2   C6
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   CM
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C1'    4 S    C2' H1'1 H1'2
CONECT      C2'    4 C1' H2'1 H2'2 H2'3
CONECT      CM     4 C4   F1   F2   F3
CONECT      F1     1 CM
CONECT      F2     1 CM
CONECT      F3     1 CM
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H2'3    1 C2'
END   
HET    TFM             27
HETNAM     TFM S-ETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]ISOTHIOUREA
FORMUL      TFM    C10 H11 F3 N2 S1

RESIDUE   TFN     68
CONECT      C7     4 S8   C5   H7   H7A
CONECT      S8     4 C7   O35  O34  N9
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      O35    1 S8
CONECT      O34    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C11  C17  H10
CONECT      C11    4 C10  O12  H11 H11A
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C15  C16  C14
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C17    3 C10  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    3 C20  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    3 C24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C31  C27
CONECT      C31    3 C28  N32  N33
CONECT      N32    2 C31 HN32
CONECT      N33    3 C31 HN33 HN3A
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT     HN32    1 N32
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
CONECT      H27    1 C27
CONECT      H26    1 C26
END   
HET    TFN             68
HETNAM     TFN N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimid
HETNAM   2 TFN oylbenzyl)glycinamide
FORMUL      TFN    C24 H33 N5 O5 S1

RESIDUE   TFO     33
CONECT      P      4 OP2  OP1  C9'  OP3
CONECT      OP2    2 P   HOP2
CONECT      OP1    1 P
CONECT      C9'    4 P    O9' H9'1 H9'2
CONECT      O9'    2 C9'  C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C7'    4 O9'  C8'  C6'  H7'
CONECT      C6'    4 C7'  N9  H6'1 H6'2
CONECT      N9     3 C6'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H7'    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
xxCONECT     HOP3    1 OP3
END   
HET    TFO             33
HETSYN     TFO TENOFOVIR
HETNAM     TFO [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYLPHOSPHO
HETNAM   2 TFO NIC ACID
FORMUL      TFO    C9 H14 N5 O4 P1

RESIDUE   TFP     52
CONECT      C1     3 C2   C6   C21
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      S      2 C4   C7
CONECT      C7     3 S    C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  N1
CONECT      N1     3 C5   C12  C13
CONECT      C13    4 N1   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  C19
CONECT      C16    4 N2   C17 H161 H162
CONECT      C17    4 C16  N3  H171 H172
CONECT      N3     3 C17  C18  C20
CONECT      C18    4 N3   C19 H181 H182
CONECT      C19    4 N2   C18 H191 H192
CONECT      C20    4 N3  H201 H202 H203
CONECT      C21    4 C1   F1   F2   F3
CONECT      F1     1 C21
CONECT      F2     1 C21
CONECT      F3     1 C21
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    TFP             52
HETNAM     TFP 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETH
HETNAM   2 TFP YL-10H-PHENOTHIAZINE
FORMUL      TFP    C21 H24 F3 N3 S1

RESIDUE   TFQ     29
CONECT      F16    1 C14
CONECT      C14    4 F16  F17  F15  C13
CONECT      F17    1 C14
CONECT      F15    1 C14
CONECT      C13    4 C14  C1  H131 H132
CONECT      C1     3 C13  C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   C7
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    3 C8   O12  O11
CONECT      O12    1 C10
CONECT      O11    2 C10 HO11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HO11    1 O11
END   
HET    TFQ             29
HETNAM     TFQ 4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE
FORMUL      TFQ    C11 H12 F3 N1 O2

RESIDUE   TFR     39
CONECT      N      3 C1   CA   HN
CONECT      O      1 CZ1
CONECT      C1     3 N    O1   CA1
CONECT      O1     1 C1
CONECT      CA     4 N    CB   CC   HA
CONECT      CB     4 CA   HB   HBA  HBB
CONECT      CC     4 CA   CD   OB1  HC
CONECT      CD     4 CC   FE   FF   FG
CONECT      FE     1 CD
CONECT      FF     1 CD
CONECT      FG     1 CD
CONECT      CA1    4 C1   CB1  HA1 HA1A
CONECT      CB1    4 CA1  CG1  HB1 HB1A
CONECT      OB1    2 CC  HOB1
CONECT      CD1    4 CE1  CG1  HD1 HD1A
CONECT      CE1    4 CD1  CZ1  NZ1  HE1
CONECT      CG1    4 CB1  CD1  HG1 HG1A
CONECT      OH1    2 CZ1 HOH1
CONECT      CZ1    3 O    CE1  OH1
CONECT      NZ1    3 CE1 HNZ1 HNZA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HBB    1 CB
CONECT      HC     1 CC
CONECT      HA1    1 CA1
CONECT     HA1A    1 CA1
CONECT      HB1    1 CB1
CONECT     HB1A    1 CB1
CONECT     HOB1    1 OB1
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT      HE1    1 CE1
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HOH1    1 OH1
CONECT     HNZ1    1 NZ1
CONECT     HNZA    1 NZ1
END   
HET    TFR             39
HETNAM     TFR (2R)-2-amino-7-oxo-7-{[(2R,3S)-4,4,4-trifluoro-3-hydrox
HETNAM   2 TFR ybutan-2-yl]amino}heptanoic acid
FORMUL      TFR    C11 H19 F3 N2 O4

RESIDUE   TFS      9
CONECT      FAC    1 CAD
CONECT      CAD    4 FAC  FAG  FAA  SAE
CONECT      FAG    1 CAD
CONECT      FAA    1 CAD
CONECT      SAE    4 CAD  OAH  OAF  OAB
CONECT      OAH    2 SAE HOAH
CONECT      OAF    1 SAE
CONECT      OAB    1 SAE
CONECT     HOAH    1 OAH
END   
HET    TFS              9
HETNAM     TFS trifluoromethanesulfonic acid
FORMUL      TFS    C1 H1 F3 O3 S1

RESIDUE   TFT     33
CONECT      P      4 OP1  OP2  O3T  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O3T    2 P    C3T
CONECT      N1     3 C6   C2   C1T
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2T    4 C1T  C3T  O2T H2TC
CONECT      C4T    4 O4T  C3T H4T1 H4T2
CONECT      O4T    2 C4T  C1T
CONECT      C1T    4 N1   C2T  O4T H1TC
CONECT      C3T    4 O3T  C2T  C4T H3TC
CONECT      O2T    2 C2T  H2T
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT     H2TC    1 C2T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H1TC    1 C1T
CONECT     H3TC    1 C3T
CONECT      H2T    1 O2T
xxCONECT     HOP3    1 OP3
END   
HET    TFT             33
HETNAM     TFT (L)-ALPHA-THREOFURANOSYL-THYMINE-3'-MONOPHOSPHATE
FORMUL      TFT    C9 H13 N2 O8 P1

RESIDUE   TFV     44
CONECT      F3     1 C18
CONECT      C18    4 F3   F1   F2   C15
CONECT      F1     1 C18
CONECT      F2     1 C18
CONECT      C15    3 C18  C14  C16
CONECT      C14    3 C15  N6   H1
CONECT      N6     2 C14  C13
CONECT      C16    3 C15  C17  H2
CONECT      C17    3 C16  C13  H3
CONECT      C13    3 N6   C17  N5
CONECT      N5     3 C13  C11  H4
CONECT      C11    4 N5   C10  H5   H6
CONECT      C10    4 C11  N4   H7   H8
CONECT      N4     3 C10  C7   H9
CONECT      C7     3 N4   N3   C8
CONECT      N3     2 C7   C6
CONECT      C8     3 C7   CL   C9
CONECT      CL     1 C8
CONECT      C9     3 C8   C12  N2
CONECT      C12    4 C9   H10  H11  H12
CONECT      N2     2 C9   C6
CONECT      C6     3 N3   N2   C5
CONECT      C5     3 C6   N1   C4
CONECT      N1     2 C5   C1
CONECT      C4     3 C5   C3   H13
CONECT      C3     3 C4   C2   H14
CONECT      C2     3 C3   C1   H15
CONECT      C1     3 N1   C2   H16
CONECT      H1     1 C14
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 N5
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 N4
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C4
CONECT      H14    1 C3
CONECT      H15    1 C2
CONECT      H16    1 C1
END   
HET    TFV             44
HETNAM     TFV N-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-N'
HETNAM   2 TFV -[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
FORMUL      TFV    C18 H16 Cl1 F3 N6

RESIDUE   TFX     39
CONECT      N1     3 C8   C9   C17
CONECT      S1     2 C8   C10
CONECT      C2     3 N2   C3   C7
CONECT      N2     3 C2   C15  C16
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N1   S1   C5
CONECT      C9     3 N1   C10  C14
CONECT      C10    3 S1   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C18
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 N2   H15 H15A H15B
CONECT      C16    4 N2   H16 H16A H16B
CONECT      C17    4 N1   H17 H17A H17B
CONECT      C18    4 C12  H18 H18A H18B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    TFX             39
HETSYN     TFX Thioflavin T
HETNAM     TFX 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiaz
HETNAM   2 TFX ol-3-ium
FORMUL      TFX    C17 H19 N2 S1 1+

RESIDUE   TFZ     29
CONECT      N      3 C8   C9   HN
CONECT      O      1 C8
CONECT      C1     4 F1   C2   F2   F3
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C1
CONECT      C3     3 C2   C4   C8
CONECT      F3     1 C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 N    O    C3
CONECT      C9     3 N    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    TFZ             29
HETNAM     TFZ N-phenyl-2-(trifluoromethyl)benzamide
FORMUL      TFZ    C14 H10 F3 N1 O1

RESIDUE   TG0     58
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  C32
CONECT      C03    3 C02  C04  C05
CONECT      C04    4 C03 H041 H042 H043
CONECT      C05    3 C03  C06  C30
CONECT      C06    3 C05  N07  O29
CONECT      N07    3 C06  C08  C28
CONECT      C08    4 N07  C09  C25  H08
CONECT      C09    3 C08  N10  O24
CONECT      N10    3 C09  C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C23
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C22
CONECT      C16    3 C15  C17  S21
CONECT      C17    3 C16  C18  N19
CONECT      C18    4 C17 H181 H182 H183
CONECT      N19    2 C17  C20
CONECT      C20    3 N19  S21  H20
CONECT      S21    2 C16  C20
CONECT      C22    3 C15  C23  H22
CONECT      C23    3 C12  C22  H23
CONECT      O24    1 C09
CONECT      C25    4 C08  C26 H251 H252
CONECT      C26    4 C25  O27  C28  H26
CONECT      O27    2 C26  H27
CONECT      C28    4 N07  C26 H281 H282
CONECT      O29    1 C06
CONECT      C30    3 C05  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C02  C31  H32
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H32    1 C32
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H30    1 C30
CONECT      H08    1 C08
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H27    1 O27
CONECT      H31    1 C31
END   
HET    TG0             58
HETNAM     TG0 (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-m
HETNAM   2 TG0 ethylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
FORMUL      TG0    C24 H26 N4 O3 S1

RESIDUE   TG1     96
CONECT      C34    4 C11 H341 H342 H343
CONECT      C11    4 C34  C7   C12  O11
CONECT      C7     4 C11  C8   C6   O6
CONECT      C8     4 C7   C9   O7   HC8
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C1   C31  O9
CONECT      C1     4 C10  C2   C5   HC1
CONECT      C2     4 C1   O1   C3   HC2
CONECT      O1     2 C2   C13
CONECT      C13    3 O1   O2   C14
CONECT      O2     1 C13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19 H201 H202 H203
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   C21
CONECT      C21    3 O3   O4   C22
CONECT      O4     1 C21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C4     3 C3   C26  C5
CONECT      C26    4 C4  H261 H262 H263
CONECT      C5     3 C1   C4   C6
CONECT      C6     4 C7   C5   O5   HC6
CONECT      O5     2 C6   C12
CONECT      C12    3 C11  O5   O12
CONECT      O12    1 C12
CONECT      C31    4 C10 H311 H312 H313
CONECT      O9     2 C10  C32
CONECT      C32    3 O9   O10  C33
CONECT      O10    1 C32
CONECT      C33    4 C32 H331 H332 H333
CONECT      O7     2 C8   C27
CONECT      C27    3 O7   O8   C28
CONECT      O8     1 C27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O6     2 C7   HO6
CONECT      O11    2 C11 HO11
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HC3    1 C3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HC6    1 C6
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      HO6    1 O6
CONECT     HO11    1 O11
END   
HET    TG1             96
HETSYN     TG1 THAPSIGARGIN
HETNAM     TG1 OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABET
HETNAM   2 TG1 A, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,
HETNAM   3 TG1 5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-
HETNAM   4 TG1 8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY)
HETNAM   5 TG1 -AZULENO[4,5-B]FURAN-7-YL ESTER
FORMUL      TG1    C34 H50 O12

RESIDUE   TG6     29
CONECT      O1     2 C1   H1
CONECT      C1     4 O1   C2   H2   H3
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H4
CONECT      C4     4 C3   C5   O4   H5
CONECT      C5     4 C4   C6   O5   H6
CONECT      C6     4 C5   O6   H7   H8
CONECT      O63    2 P6   H9
CONECT      P6     4 O63  O61  O62  O6
CONECT      O61    2 P6   H10
CONECT      O62    1 P6
CONECT      O6     2 C6   P6
CONECT      O5     2 C5   H11
CONECT      O4     2 C4   H12
CONECT      O3     2 C3   H13
CONECT      O2     1 C2
CONECT      H1     1 O1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 O63
xxCONECT      H10    1 O61
CONECT      H11    1 O5
CONECT      H12    1 O4
CONECT      H13    1 O3
END   
HET    TG6             29
HETNAM     TG6 6-O-phosphono-D-tagatose
FORMUL      TG6    C6 H13 O9 P1

RESIDUE   TGA     31
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C13
CONECT      C13    4 O1   C14 H131 H132
CONECT      C14    4 C13  S15 H141 H142
CONECT      S15    2 C14  H
CONECT      H      1 S15
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    TGA             31
HETNAM     TGA METHANETHIOSULFONYL-GALACTOSIDE
FORMUL      TGA    C8 H16 O6 S1

RESIDUE   TGC     96
CONECT      P31    4 O33  O34  O23  O32
CONECT      O33    1 P31
CONECT      O34    2 P31 HO34
CONECT      O23    2 P31  C19
CONECT      C19    4 O23  C18 H191 H192
CONECT      C18    4 C19  O22  C17  H18
CONECT      O22    2 C18  C15
CONECT      C15    4 O22  N9   C16  H15
CONECT      N9     3 C15  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C16    4 C15  O20  C17  H16
CONECT      O20    2 C16 HO20
CONECT      C17    4 C18  C16  O21  H17
CONECT      O21    2 C17  P39
CONECT      P39    4 O21  O40  O41  O42
CONECT      O40    2 P39 HO40
CONECT      O41    1 P39
CONECT      O42    2 P39 HO42
CONECT      O32    2 P31  P35
CONECT      P35    4 O32  O36  O37  O38
CONECT      O36    1 P35
CONECT      O37    2 P35 HO37
CONECT      O38    2 P35  C46
CONECT      C46    4 O38  C45 H461 H462
CONECT      C45    4 C46  C53  C57  C44
CONECT      C53    4 C45 H531 H532 H533
CONECT      C57    4 C45 H571 H572 H573
CONECT      C44    4 C45  O52  C43  H44
CONECT      O52    2 C44 HO52
CONECT      C43    3 C44  O51  N68
CONECT      O51    1 C43
CONECT      N68    3 C43  C62 HN68
CONECT      C62    4 N68  C61 H621 H622
CONECT      C61    4 C62  C69 H611 H612
CONECT      C69    3 C61  O72  N71
CONECT      O72    1 C69
CONECT      N71    3 C69  C74 HN71
CONECT      C74    4 N71  C73 H741 H742
CONECT      C73    4 C74  S81 H731 H732
CONECT      S81    2 C73  C1'
CONECT      C1'    3 S81  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    4 C1'  S3' H2'1 H2'2
CONECT      S3'    2 C2'  C3'
CONECT      C3'    4 S3'  C4' H3'1 H3'2
CONECT      C4'    3 C3'  O2'  O3'
CONECT      O2'    1 C4'
CONECT      O3'    2 C4' HO3'
xxCONECT     HO34    1 O34
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
CONECT      H16    1 C16
CONECT     HO20    1 O20
CONECT      H17    1 C17
xxCONECT     HO40    1 O40
xxCONECT     HO42    1 O42
xxCONECT     HO37    1 O37
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H573    1 C57
CONECT      H44    1 C44
CONECT     HO52    1 O52
CONECT     HN68    1 N68
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HN71    1 N71
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     HO3'    1 O3'
END   
HET    TGC             96
HETSYN     TGC (3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4
HETSYN   2 TGC -hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-tr
HETSYN   3 TGC ihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18,2
HETSYN   4 TGC 1-dithia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 
HETSYN   5 TGC 3,5-dioxide
HETNAM     TGC 3-thiaglutaryl-CoA
FORMUL      TGC    C25 H40 N7 O19 P3 S2

RESIDUE   TGE     66
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C4   C24
CONECT      O1     2 C2   C3
CONECT      C2     4 C1   O1   H2   H2A
CONECT      N2     3 C6   C7   C18
CONECT      O2     2 C11  C17
CONECT      C3     4 O1   C4   H3   H3A
CONECT      N3     2 C5   C8
CONECT      O3     1 C7
CONECT      C4     4 N1   C3   H4   H4A
CONECT      N4     2 C10  C11
CONECT      O4     2 C19  C20
CONECT      C5     3 N3   C6   C14
CONECT      N5     2 C14  C15
CONECT      C6     3 N2   C5   C16
CONECT      N6     3 C8   C23  HN6
CONECT      C7     3 N2   O3   C8
CONECT      C8     3 N3   N6   C7
CONECT      C9     3 C10  C13  C15
CONECT      C10    3 N4   C9   H10
CONECT      C11    3 O2   N4   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C9   C12  H13
CONECT      C14    3 C5   N5   H14
CONECT      C15    3 N5   C9   C16
CONECT      C16    3 C6   C15  H16
CONECT      C17    4 O2   H17 H17A H17B
CONECT      C18    4 N2   C19  H18 H18A
CONECT      C19    4 O4   C18  H19 H19A
CONECT      C20    4 O4   C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 N6   C24  H23 H23A
CONECT      C24    4 N1   C23  H24 H24A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      HN6    1 N6
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    TGE             66
HETNAM     TGE 7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]a
HETNAM   2 TGE mino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
FORMUL      TGE    C24 H32 N6 O4

RESIDUE   TGF     89
CONECT      N1     2 C2   C8A
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   C5A
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  H8
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  H10
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    NG1
CONECT      O      1 C
CONECT      NG1    3 C    CA1  HG1
CONECT      CA1    4 NG1  CB1  CT1  HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CT1    3 CA1  O11  O21
CONECT      O11    1 CT1
CONECT      O21    2 CT1  H21
CONECT      C5A    3 N5   O5B  H5A
CONECT      O5B    1 C5A
CONECT      OEB    1 CD1
CONECT      CD1    3 CG1  OEB  NG2
CONECT      NG2    3 CD1  CA2  HG2
CONECT      CA2    4 NG2  CB2  CT2  HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    4 CB2  CD2 HG21 HG22
CONECT      O12    1 CT2
CONECT      O22    2 CT2  H22
CONECT      CT2    3 CA2  O12  O22
CONECT      OEC    1 CD2
CONECT      CD2    3 CG2  OEC  NG3
CONECT      NG3    3 CD2  CA3  HG3
CONECT      CA3    4 NG3  CB3  CT3  HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CB3  CD3 HG31 HG32
CONECT      CD3    3 CG3  OED  OEN
CONECT      OED    1 CD3
CONECT      OEN    2 CD3 H23E
CONECT      O13    1 CT3
CONECT      O23    2 CT3  H23
CONECT      CT3    3 CA3  O13  O23
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HG1    1 NG1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      H21    1 O21
CONECT      H5A    1 C5A
CONECT      HG2    1 NG2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT      H22    1 O22
CONECT      HG3    1 NG3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     H23E    1 OEN
CONECT      H23    1 O23
END   
HET    TGF             89
HETSYN     TGF TRIGLU-5-FORMYL-TETRAHYDROFOLATE
HETNAM     TGF 2-[4-(4-{4-[(2-AMINO-5-FORMYL-4-OXO-3,4,5,6,7,8-HEXAHYD
HETNAM   2 TGF RO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-4-CARBOXY-
HETNAM   3 TGF BUTYRYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-PENTANEDIOIC ACID
FORMUL      TGF    C30 H37 N9 O13

RESIDUE   TGG     49
CONECT      OC1    1 CO1
CONECT      CO1    3 OC1  OT1  CA1
CONECT      OT1    2 CO1  HT1
CONECT      CA1    4 CO1  NN1  CB1  HA1
CONECT      NN1    3 CA1 HN11 HN12
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  OE1  NN2
CONECT      OE1    1 CD1
CONECT      NN2    3 CD1  CA2  HN2
CONECT      CA2    4 NN2  CO2  CB2  HA2
CONECT      CO2    3 CA2  OC2  NN3
CONECT      OC2    1 CO2
CONECT      NN3    3 CO2  CA3  HN3
CONECT      CA3    4 NN3  CO3 HA31 HA32
CONECT      CO3    3 CA3  OC3  OT3
CONECT      OC3    1 CO3
CONECT      OT3    2 CO3  HT3
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  CD2
CONECT      CD2    4 SG2  CE2  CF2  HD2
CONECT      CE2    3 CD2  OE2  OF2
CONECT      OE2    1 CE2
CONECT      OF2    2 CE2  HF2
CONECT      CF2    4 CD2  CH2 HF21 HF22
CONECT      CH2    3 CF2  OI2  OJ2
CONECT      OI2    1 CH2
CONECT      OJ2    2 CH2  HJ2
CONECT      HT1    1 OT1
CONECT      HA1    1 CA1
CONECT     HN11    1 NN1
CONECT     HN12    1 NN1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 NN2
CONECT      HA2    1 CA2
CONECT      HN3    1 NN3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HT3    1 OT3
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD2    1 CD2
CONECT      HF2    1 OF2
CONECT     HF21    1 CF2
CONECT     HF22    1 CF2
CONECT      HJ2    1 OJ2
END   
HET    TGG             49
HETNAM     TGG GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE
FORMUL      TGG    C14 H21 N3 O10 S1

RESIDUE   TGL    173
CONECT      CA1    3 CA2  OA1  OG1
CONECT      CA2    4 CA1  CA3 HA21 HA22
CONECT      CA3    4 CA2  CA4 HA31 HA32
CONECT      CA4    4 CA3  CA5 HA41 HA42
CONECT      CA5    4 CA4  CA6 HA51 HA52
CONECT      CA6    4 CA5  CA7 HA61 HA62
CONECT      CA7    4 CA6  CA8 HA71 HA72
CONECT      CA8    4 CA7  CA9 HA81 HA82
CONECT      CA9    4 CA8  C20 HA91 HA92
CONECT      OA1    1 CA1
CONECT      CB1    3 CB2  OB1  OG2
CONECT      CB2    4 CB1  CB3 HB21 HB22
CONECT      CB3    4 CB2  CB4 HB31 HB32
CONECT      CB4    4 CB3  CB5 HB41 HB42
CONECT      CB5    4 CB4  CB6 HB51 HB52
CONECT      CB6    4 CB5  CB7 HB61 HB62
CONECT      CB7    4 CB6  CB8 HB71 HB72
CONECT      CB8    4 CB7  CB9 HB81 HB82
CONECT      CB9    4 CB8  C10 HB91 HB92
CONECT      C10    4 CB9  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C29 H141 H142
CONECT      OB1    1 CB1
CONECT      OG1    2 CA1  CG1
CONECT      CG1    4 OG1  CG2 HG11 HG12
CONECT      CG2    4 CG1  OG2  CG3  HG2
CONECT      OG2    2 CB1  CG2
CONECT      CG3    4 CG2  OG3 HG31 HG32
CONECT      OG3    2 CG3  CC1
CONECT      CC1    3 OG3  CC2  OC1
CONECT      CC2    4 CC1  CC3 HC21 HC22
CONECT      CC3    4 CC2  CC4 HC31 HC32
CONECT      CC4    4 CC3  CC5 HC41 HC42
CONECT      CC5    4 CC4  CC6 HC51 HC52
CONECT      CC6    4 CC5  CC7 HC61 HC62
CONECT      CC7    4 CC6  CC8 HC71 HC72
CONECT      CC8    4 CC7  CC9 HC81 HC82
CONECT      CC9    4 CC8  C15 HC91 HC92
CONECT      C15    4 CC9  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C33 H191 H192
CONECT      OC1    1 CC1
CONECT      C20    4 CA9  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C14  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C19  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35 H361 H362 H363
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA61    1 CA6
CONECT     HA62    1 CA6
CONECT     HA71    1 CA7
CONECT     HA72    1 CA7
CONECT     HA81    1 CA8
CONECT     HA82    1 CA8
CONECT     HA91    1 CA9
CONECT     HA92    1 CA9
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB41    1 CB4
CONECT     HB42    1 CB4
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB91    1 CB9
CONECT     HB92    1 CB9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HC21    1 CC2
CONECT     HC22    1 CC2
CONECT     HC31    1 CC3
CONECT     HC32    1 CC3
CONECT     HC41    1 CC4
CONECT     HC42    1 CC4
CONECT     HC51    1 CC5
CONECT     HC52    1 CC5
CONECT     HC61    1 CC6
CONECT     HC62    1 CC6
CONECT     HC71    1 CC7
CONECT     HC72    1 CC7
CONECT     HC81    1 CC8
CONECT     HC82    1 CC8
CONECT     HC91    1 CC9
CONECT     HC92    1 CC9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    TGL            173
HETSYN     TGL TRIACYLGLYCEROL
HETNAM     TGL TRISTEAROYLGLYCEROL
FORMUL      TGL    C57 H110 O6

RESIDUE   TGN     45
CONECT      C8     4 C10  C29  C6   H8
CONECT      C10    4 C8   N12  C18  H10
CONECT      N12    3 C10  C14  C24
CONECT      C14    4 N12 H141 H142 H143
CONECT      C18    4 C10  C21 H181 H182
CONECT      C21    4 C18  C24 H211 H212
CONECT      C24    4 N12  C21  C26  H24
CONECT      C26    4 C24  C29 H261 H262
CONECT      C29    4 C8   C26  O1   H29
CONECT      O1     2 C29  P2
CONECT      P2     4 O1   O17  O3   C4
CONECT      O17    1 P2
CONECT      O3     2 P2   HO3
CONECT      C4     3 P2   C5   C13
CONECT      C5     3 C4   C7   H5
CONECT      C13    3 C4   C11  H13
CONECT      C7     3 C5   C9   H7
CONECT      C9     3 C7   C11  H9
CONECT      C11    3 C13  C9   H11
CONECT      C6     3 C8   O7   O5
CONECT      O7     1 C6
CONECT      O5     2 C6   C1
CONECT      C1     4 O5  H11A  H12 H13A
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H24    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H29    1 C29
xxCONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
END   
HET    TGN             45
HETNAM     TGN 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCL
HETNAM   2 TGN O[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
FORMUL      TGN    C16 H22 N1 O5 P1

RESIDUE   TGP     37
CONECT      S5'    2 C5'  P
CONECT      N9     3 C4   C8   C1'
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2   H21  H22
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 S5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      P      4 S5'  OP3  OP1  OP2
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
END   
HET    TGP             37
HETNAM     TGP 5'-THIO-2'-DEOXY-GUANOSINE PHOSPHONIC ACID
FORMUL      TGP    C10 H14 N5 O6 P1 S1

RESIDUE   TGT     43
CONECT      C1     4 C2   C7   O6   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   O10  H3
CONECT      C4     4 C3   C5   O1   H4
CONECT      C5     4 C4   C8   O2   S1
CONECT      C6     4 C7   S1   H61  H62
CONECT      C7     4 C1   C6   C9   O1
CONECT      C8     3 C5   O3   N1
CONECT      C9     3 C7   O4   O5
CONECT      C10    3 C11  O10  O11
CONECT      C11    4 C10 H111 H112 H113
CONECT      O1     2 C4   C7
CONECT      O2     2 C5   HO2
CONECT      O3     1 C8
CONECT      O4     1 C9
CONECT      O5     2 C9   HO5
CONECT      O6     2 C1   P1
CONECT      O7     2 P1   HO7
CONECT      O8     1 P1
CONECT      O9     2 P1   HO9
CONECT      O10    2 C3   C10
CONECT      O11    1 C10
CONECT      N1     3 C8  HN11 HN12
CONECT      N2     3 C2  HN21 HN22
CONECT      P1     4 O6   O7   O8   O9
CONECT      S1     2 C5   C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO2    1 O2
CONECT      HO5    1 O5
xxCONECT      HO7    1 O7
xxCONECT      HO9    1 O9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TGT             43
HETSYN     TGT (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYD
HETSYN   2 TGT ROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-
HETSYN   3 TGT 1-CARBOXYLIC ACID
HETNAM     TGT TAGETITOXIN
FORMUL      TGT    C11 H17 N2 O11 P1 S1

RESIDUE   TGU     63
CONECT      C1A    4 C2A  O1X  O5A  H1A
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C2A  C4A  O3A  H3A
CONECT      C4A    4 C3A  C5A  O4A  H4A
CONECT      C5A    4 C4A  C6A  O5A  H5A
CONECT      C6A    3 C5A  O6A  OAC
CONECT      O1X    2 C1A  H1X
CONECT      O2A    2 C2A  HA
CONECT      O3A    2 C3A  HB
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      O6A    1 C6A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  C6B  O5B  H5B
CONECT      C6B    3 C5B  O6B  OAN
CONECT      O2B    2 C2B  HC
CONECT      O3B    2 C3B  HD
CONECT      O4B    2 C4B  C1C
CONECT      O5B    2 C1B  C5B
CONECT      O6B    2 C6B  H6B
CONECT      C1C    4 O4B  C2C  O5C  H1C
CONECT      C2C    4 C1C  C3C  O2C  H2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  C5C  O4C  H4C
CONECT      C5C    4 C4C  C6C  O5C  H5C
CONECT      C6C    3 C5C  O6C  OAZ
CONECT      O2C    2 C2C  HE
CONECT      O3C    2 C3C  HF
CONECT      O4C    2 C4C  HG
CONECT      O5C    2 C1C  C5C
CONECT      O6C    2 C6C  H6C
CONECT      OAC    2 C6A  HAC
CONECT      OAN    1 C6B
CONECT      OAZ    1 C6C
CONECT      H1A    1 C1A
CONECT      H2A    1 C2A
CONECT      H1X    1 O1X
CONECT      H3A    1 C3A
CONECT      HA     1 O2A
CONECT      H4A    1 C4A
CONECT      HB     1 O3A
CONECT      H5A    1 C5A
CONECT      HAC    1 OAC
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      HC     1 O2B
CONECT      H4B    1 C4B
CONECT      HD     1 O3B
CONECT      H5B    1 C5B
CONECT      H6B    1 O6B
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT      H3C    1 C3C
CONECT      HE     1 O2C
CONECT      H4C    1 C4C
CONECT      HF     1 O3C
CONECT      H5C    1 C5C
CONECT      HG     1 O4C
CONECT      H6C    1 O6C
END   
HET    TGU             63
HETNAM     TGU TRIGALACTURONIC ACID
FORMUL      TGU    C18 H26 O19

RESIDUE   TH0     15
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   O1   C3
CONECT      O1     2 C2   HO1
CONECT      S1     2 C3   HS1
CONECT      C3     3 C2   S1   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O3
CONECT      O3     2 C6   HO3
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HS1    1 S1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO3    1 O3
END   
HET    TH0             15
HETNAM     TH0 4-MERCAPTOBENZENE-1,3-DIOL
FORMUL      TH0    C6 H6 O2 S1

RESIDUE   TH1     38
CONECT      C1     4 C2   O5   C7   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     3 C1   N1   S1
CONECT      N1     2 C7   C8
CONECT      C8     3 N1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S1
CONECT      S1     2 C7   C13
CONECT      C14    4 C10 H141 H142 H143
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    TH1             38
HETSYN     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-BENZOTHIAZOLE
HETNAM     TH1 2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-BENZOTHIAZOLE
FORMUL      TH1    C14 H17 N1 O5 S1

RESIDUE   TH2     60
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17  C20
CONECT      C18    4 C13 H181 H182 H183
CONECT      C20    3 O17  O20  C22
CONECT      O20    1 C20
CONECT      C21    4 C22  C23 H211 H212
CONECT      C22    4 C20  C21 H221 H222
CONECT      C23    3 C21  O23  O24
CONECT      O23    1 C23
CONECT      O24    2 C23  H24
CONECT      C19    4 C10 H191 H192 H193
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 O24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TH2             60
HETSYN     TH2 4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)
HETSYN   2 TH2 -3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
HETNAM     TH2 TESTOSTERONE HEMISUCCINATE
FORMUL      TH2    C23 H32 O5

RESIDUE   TH3    129
CONECT      C1     4 C2   C7P H1C1 H1C2
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   C5  H4C1 H4C2
CONECT      C5     4 C4   S6  H5C1 H5C2
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   O7   C8
CONECT      O7     1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H12A H12B
CONECT      C13    4 C12  C14 H13A H13B
CONECT      C14    4 C13  C15 H14A H14B
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H22A H22B H22C
CONECT      C7P    4 C1   N8P  H71  H72
CONECT      N8P    3 C7P  C9P  HN8
CONECT      C9P    3 N8P  O9P  CAP
CONECT      O9P    1 C9P
CONECT      CAP    4 C9P  OAP  CBP  H10
CONECT      OAP    2 CAP  HO1
CONECT      CBP    4 CAP  CDP  CEP  CCP
CONECT      CDP    4 CBP H131 H132 H133
CONECT      CEP    4 CBP H141 H142 H143
CONECT      CCP    4 CBP  O6A H121 H122
CONECT      O6A    2 CCP  P2A
CONECT      P2A    4 O6A  O4A  O5A  O3A
CONECT      O4A    1 P2A
CONECT      O5A    2 P2A HOA5
CONECT      O3A    2 P2A  P1A
CONECT      P1A    4 O3A  O1A  O2A  O5B
CONECT      O1A    1 P1A
CONECT      O2A    2 P1A HOA2
CONECT      O5B    2 P1A  C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  C3B  O4B  H4B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B  P3B
CONECT      P3B    4 O3B  O7A  O9A  O8A
CONECT      O7A    1 P3B
CONECT      O9A    2 P3B HOA9
CONECT      O8A    2 P3B HOA8
CONECT      O4B    2 C4B  C1B
CONECT      C1B    4 O4B  N9A  C2B  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C2B    4 C3B  C1B  O2B  H2B
CONECT      O2B    2 C2B HO2A
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H3     1 N3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H71    1 C7P
CONECT      H72    1 C7P
CONECT      HN8    1 N8P
CONECT      H10    1 CAP
CONECT      HO1    1 OAP
CONECT     H131    1 CDP
CONECT     H132    1 CDP
CONECT     H133    1 CDP
CONECT     H141    1 CEP
CONECT     H142    1 CEP
CONECT     H143    1 CEP
CONECT     H121    1 CCP
CONECT     H122    1 CCP
xxCONECT     HOA5    1 O5A
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
xxCONECT     HOA9    1 O9A
xxCONECT     HOA8    1 O8A
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     H22C    1 C22
END   
HET    TH3            129
HETNAM     TH3 TRANS DELTA2 PALMITENOYL-COENZYMEA
FORMUL      TH3    C37 H64 N7 O17 P3 S1

RESIDUE   TH4     25
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   CL7  N2
CONECT      CL7    1 C1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   H3
CONECT      C4     3 C5   C3   C8
CONECT      C8     4 C4   N9   H8   H8A
CONECT      N9     3 C8   C13  C10
CONECT      C13    4 N9   C12  H13 H13A
CONECT      C12    4 C13  S11  H12 H12A
CONECT      S11    2 C12  C10
CONECT      C10    3 N9   S11  N14
CONECT      N14    2 C10  C15
CONECT      C15    2 N14  N16
CONECT      N16    1 C15
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    TH4             25
HETNAM     TH4 {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-
HETNAM   2 TH4 2-ylidene}cyanamide
FORMUL      TH4    C10 H9 Cl1 N4 S1

RESIDUE   TH5     22
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      CAH    3 CAA  OAD  OG1
CONECT      OAD    1 CAH
CONECT      OG1    2 CAH  CB
CONECT      CB     4 OG1  CG2  CA   HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H
CONECT      N      3 CA   HN1  HN2
CONECT      OXT    1 C
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 O
END   
HET    TH5             22
HETNAM     TH5 O-acetyl-L-threonine
FORMUL      TH5    C6 H11 N1 O4

RESIDUE   TH6     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OB1  CG   HB
CONECT      OB1    2 CB   HB1
CONECT      CG     4 CB   OG1 HG1C HG2C
CONECT      OG1    2 CG   HG1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HB1    1 OB1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    TH6             18
HETNAM     TH6 4-HYDROXY-L-THREONINE
FORMUL      TH6    C4 H9 N1 O4

RESIDUE   TH7     16
CONECT      C1     3 C2   C6   H1
CONECT      O1     2 C2   H51
CONECT      S1     2 C3   O4
CONECT      C2     3 C1   O1   C3
CONECT      C3     3 S1   C2   C4
CONECT      O3     2 C6   HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 S1   H6
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   O3   C5
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H51    1 O1
CONECT      H6     1 O4
END   
HET    TH7             16
HETSYN     TH7 4-HYDROXYSULFANYLBENZENE-1,3-DIOL
HETNAM     TH7 2,4-dihydroxybenzenesulfenic acid
FORMUL      TH7    C6 H6 O3 S1

RESIDUE   TH8     36
CONECT      C1     4 CL1  CL2  C2   H1
CONECT      CL1    1 C1
CONECT      CL2    1 C1
CONECT      C2     3 C1   O2   N2
CONECT      O2     1 C2
CONECT      N2     3 C2   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O4  H41C H42C
CONECT      O4     2 C4   H4
CONECT      C5     4 C3   O5   C6   H5
CONECT      O5     2 C5   HA
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S12
CONECT      O9A    1 S12
CONECT      O9B    1 S12
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 S12 H121 H122 H123
CONECT      S12    4 C9   O9A  O9B  C12
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      H4     1 O4
CONECT      HA     1 O5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    TH8             36
HETNAM     TH8 THIAMPHENICOL
FORMUL      TH8    C12 H15 Cl2 N1 O5 S1

RESIDUE   TH9     52
CONECT      CAA    4 CAK  H1   H2   H3
CONECT      OAB    1 CAU
CONECT      OAC    1 CAV
CONECT      OAD    2 CAU  H4
CONECT      OAE    2 CAW  H5
CONECT      CAF    3 CAV  CAW  H6
CONECT      CAG    3 CAH  CAI  H7
CONECT      CAH    3 CAG  CAX  H8
CONECT      CAI    3 CAG  CAY  H9
CONECT      CAJ    3 CAX  CAY  H10
CONECT      CAK    4 CAA  CAL  H11  H12
CONECT      CAL    4 CAK  CAM  H13  H14
CONECT      CAM    4 CAL  CAN  H15  H16
CONECT      CAN    4 CAM  CAQ  H17  H18
CONECT      CAO    4 CAP  CAR  H19  H20
CONECT      CAP    4 CAO  NAS  H21  H22
CONECT      CAQ    4 CAN  OAT  H23  H24
CONECT      CAR    4 CAO  CAX  H25  H26
CONECT      NAS    3 CAP  CAV  H27
CONECT      OAT    2 CAQ  CAY
CONECT      CAU    3 OAB  OAD  CAW
CONECT      CAV    3 OAC  CAF  NAS
CONECT      CAW    3 OAE  CAF  CAU
CONECT      CAX    3 CAH  CAJ  CAR
CONECT      CAY    3 CAI  CAJ  OAT
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 OAD
CONECT      H5     1 OAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAK
CONECT      H13    1 CAL
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAM
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAO
CONECT      H20    1 CAO
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 CAQ
CONECT      H24    1 CAQ
CONECT      H25    1 CAR
CONECT      H26    1 CAR
CONECT      H27    1 NAS
END   
HET    TH9             52
HETSYN     TH9 BPH-1063
HETNAM     TH9 (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-
HETNAM   2 TH9 4-oxobut-2-enoic acid
FORMUL      TH9    C19 H27 N1 O5

RESIDUE   THA     29
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C3   C8
CONECT      C8     3 N7   C9   C11
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C4   C9   N15
CONECT      C11    4 C8   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C9   C13 H141 H142
CONECT      N15    3 C10 HN51 HN52
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     HN51    1 N15
CONECT     HN52    1 N15
END   
HET    THA             29
HETNAM     THA TACRINE
FORMUL      THA    C13 H14 N2

RESIDUE   THB     32
CONECT      N1     2 C2   C8A
CONECT      N2     3 C2  HN21 HN22
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   C8A  N5
CONECT      C8A    3 N1   C4A  N8
CONECT      N8     3 C8A  C7   H8
CONECT      C7     4 N8   C6   H71  H72
CONECT      C6     4 C7   N5   C9   H6
CONECT      N5     3 C4A  C6   H5
CONECT      C9     4 C6   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HO1
CONECT      C11    4 C10 H111 H112 H113
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 N3
CONECT      H8     1 N8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H5     1 N5
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT      HO1    1 O10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    THB             32
HETSYN     THB 5,6,7,8-TETRAHYDROBIOPTERIN
HETNAM     THB TETRAHYDROBIOPTERIN
FORMUL      THB    C9 H15 N5 O3

RESIDUE   THC     22
CONECT      N      3 CN   CA   H
CONECT      CN     3 N    ON   CM
CONECT      ON     1 CN
CONECT      CM     4 CN   HM1  HM2  HM3
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    THC             22
HETNAM     THC N-METHYLCARBONYLTHREONINE
FORMUL      THC    C6 H11 N1 O4

RESIDUE   THD     52
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   C8
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   O7  H7C1 H7C2
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HO2B
CONECT      O3B    2 PB  HO3B
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   O10 H9C1 H9C2
CONECT      O10    2 C9   H10
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
xxCONECT     HO1A    1 O1A
xxCONECT     HO2B    1 O2B
xxCONECT     HO3B    1 O3B
CONECT      H9     1 O9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 O10
END   
HET    THD             52
HETSYN     THD ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE
HETNAM     THD 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DI
HETNAM   2 THD HYDROXYETHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL]ETHYL TRI
HETNAM   3 THD HYDROGEN DIPHOSPHATE
FORMUL      THD    C14 H22 N4 O9 P2 S1

RESIDUE   THE     16
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   O4   O5
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     1 C4
CONECT      O5     1 C4
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    THE             16
HETNAM     THE THREONATE ION
FORMUL      THE    C4 H7 O5 1-

RESIDUE   THF     57
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  HN0
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N5   O3  HCP1 HCP2
CONECT      O3     2 CP1  HO3
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN0    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
CONECT     HCP2    1 CP1
CONECT      HO3    1 O3
END   
HET    THF             57
HETNAM     THF 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
FORMUL      THF    C20 H23 N7 O7

RESIDUE   THG     55
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   N1   N2
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C4A    3 C8A  C4   N5
CONECT      C4     3 N3   C4A  O4
CONECT      N8     3 C8A  C7   HN8
CONECT      C7     4 N8   C6  HC71 HC72
CONECT      C6     4 C7   N5   C9   HC6
CONECT      N5     3 C4A  C6   HN5
CONECT      C9     4 C6   N10 HC91 HC92
CONECT      N10    3 C9   C4'  H10
CONECT      C4'    3 N10  C3'  C5'
CONECT      C3'    3 C4'  C2'  HC3
CONECT      C2'    3 C3'  C1'  HC2
CONECT      C1'    3 C2'  C6'  C11
CONECT      C6'    3 C1'  C5' HC61
CONECT      C5'    3 C4'  C6'  HC5
CONECT      C11    3 C1'  N    O11
CONECT      N      3 C11  CA   HN
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   OX2  OX1
CONECT      OX2    2 C    HX2
CONECT      OX1    1 C
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     4 CB   CD  HCG1 HCG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O11    1 C11
CONECT      O4     1 C4
CONECT      N2     3 C2  HN21 HN22
CONECT      HN3    1 N3
CONECT      HN8    1 N8
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT      HC6    1 C6
CONECT      HN5    1 N5
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT      H10    1 N10
CONECT      HC3    1 C3'
CONECT      HC2    1 C2'
CONECT     HC61    1 C6'
CONECT      HC5    1 C5'
CONECT      HN     1 N
CONECT      HCA    1 CA
CONECT      HX2    1 OX2
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT      HE2    1 OE2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    THG             55
HETNAM     THG (6S)-5,6,7,8-TETRAHYDROFOLATE
FORMUL      THG    C19 H23 N7 O6

RESIDUE   THH     58
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB   HG1  HG2
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   CT   N    HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      N      3 CA   C    HN
CONECT      C      3 N    O    C12
CONECT      O      1 C
CONECT      C12    3 C    C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  N10
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      N10    3 C15  C9   H10
CONECT      C9     4 N10  C6   H91  H92
CONECT      C6     4 C9   C7   N5   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 N8   N1   C4A
CONECT      N1     2 C8A  C2
CONECT      C4A    3 C8A  N5   C4
CONECT      N5     3 C6   C4A  C11
CONECT      C11    4 N5  H111 H112 H113
CONECT      C4     3 C4A  O4   N3
CONECT      O4     2 C4   HO4
CONECT      N3     2 C4   C2
CONECT      C2     3 N1   N3   NA2
CONECT      NA2    3 C2  HA21 HA22
CONECT      HE1    1 OE1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HN     1 N
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H10    1 N10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      HO4    1 O4
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
END   
HET    THH             58
HETSYN     THH 5-METHYLTETRAHYDROFOLATE
HETNAM     THH N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHY
HETNAM   2 THH DROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID
FORMUL      THH    C20 H25 N7 O6

RESIDUE   THI     32
CONECT      S1     2 C2   C12
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C12
CONECT      C5     3 N4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  C12
CONECT      C12    4 S1   N4   C11  C1'
CONECT      C1'    3 C12  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    THI             32
HETNAM     THI THIAZOLO-3-PHENYLISOINDOL-1-ONE
FORMUL      THI    C16 H13 N1 O1 S1

RESIDUE   THJ      5
CONECT      S1     4 O1   O2   O3   S2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      S2     1 S1
END   
HET    THJ              5
HETNAM     THJ THIOSULFATE
FORMUL      THJ    O3 S2 2-

RESIDUE   THK     56
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3  H21A H22A
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   O19  C5   C20
CONECT      O19    2 C4   HO9
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C12  S51  S58
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  F18  C16
CONECT      F18    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C20    3 C4   C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  CL6  C24
CONECT      CL6    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      S51    2 C10  C52
CONECT      C52    4 S51  C55 H521 H522
CONECT      C55    4 C52  S58 H551 H552
CONECT      S58    2 C10  C55
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HO9    1 O19
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H551    1 C55
CONECT     H552    1 C55
END   
HET    THK             56
HETNAM     THK 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITH
HETNAM   2 THK IOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
FORMUL      THK    C23 H27 Cl1 F1 N1 O1 S2

RESIDUE   THL     55
CONECT      N      3 CA   C    HN
CONECT      CA     4 N    CB   CT   HA
CONECT      C      3 N    O    C11
CONECT      O      1 C
CONECT      C4     3 O4   C4A  N3
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   HN5
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     4 C6   N8   H71  H72
CONECT      N8     3 C7   C8A  HN8
CONECT      C8A    3 C4A  N8   N1
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  H10
CONECT      C11    3 C    C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      NA2    3 C2  HA21 HA22
CONECT      N3     2 C4   C2
CONECT      N1     3 C8A  C2   HN1
CONECT      C2     3 NA2  N3   N1
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HE1
CONECT      OE2    1 CD
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN8    1 N8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HA21    1 NA2
CONECT     HA22    1 NA2
CONECT      HN1    1 N1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HE1    1 OE1
CONECT      HO2    1 O2
END   
HET    THL             55
HETSYN     THL TETRAHYDROFOLIC ACID; TETRAHYDROFOLATE; 5,6,7,8-TETRAHY
HETSYN   2 THL DROFOLIC ACID
HETNAM     THL N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDI
HETNAM   2 THL N-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID
FORMUL      THL    C19 H23 N7 O6

RESIDUE   THM     31
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    THM             31
HETSYN     THM DEOXYTHYMIDINE; 2'-DEOXYTHYMIDINE
HETNAM     THM THYMIDINE
FORMUL      THM    C10 H14 N2 O5

RESIDUE   THN     37
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   C3'  C4
CONECT      C3'    3 C3  H3'1 H3'2
CONECT      C4     4 C3   C4'  N5   H4
CONECT      C4'    3 C4   O4A  O4B
CONECT      O4A    2 C4'  HO4
CONECT      O4B    1 C4'
CONECT      N5     2 C4   C6
CONECT      C6     3 S1   N5   C7
CONECT      C7     4 C6   C8   N10  H7
CONECT      C8     3 C7   O9A  O9B
CONECT      O9A    1 C8
CONECT      O9B    2 C8   HO9
CONECT      N10    3 C7   C11  H10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    3 C13  C15  S19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  S19  H17
CONECT      S19    2 C14  C17
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4     1 C4
CONECT      HO4    1 O4A
CONECT      H7     1 C7
CONECT      HO9    1 O9B
CONECT      H10    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    THN             37
HETSYN     THN HYDROLYZED CEPHALOTHIN
HETNAM     THN 2-[CARBOXY-(2-THIOPHEN-2-YL-ACETYLAMINO)-METHYL]-5-METH
HETNAM   2 THN YLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
FORMUL      THN    C14 H14 N2 O5 S2

RESIDUE   THO     18
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   HG1
CONECT      C      4 CA   O    HC1  HC2
CONECT      O      2 C    HO
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 OG1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HO     1 O
END   
HET    THO             18
HETNAM     THO REDUCED THREONINE
FORMUL      THO    C4 H11 N1 O2

RESIDUE   THP     41
CONECT      P2     4 O4P  O5P  O6P  O5'
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      P1     4 O1P  O2P  O3P  O3'
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O5'    2 P2   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P1   C3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    THP             41
HETNAM     THP THYMIDINE-3',5'-DIPHOSPHATE
FORMUL      THP    C10 H16 N2 O11 P2

RESIDUE   THQ     23
CONECT      N1     2 C1   C3
CONECT      C1     3 N1   S1   H11
CONECT      S1     2 C1   C2
CONECT      C2     3 S1   C3   C4
CONECT      C3     3 N1   C2   CM3
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     4 C2   C5  HC41 HC42
CONECT      C5     4 C4   O7  HC51 HC52
CONECT      O7     2 C5   P
CONECT      P      4 O7   O8   O9   O10
CONECT      O8     1 P
CONECT      O9     2 P    H91
CONECT      O10    2 P   H101
CONECT      H11    1 C1
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
xxCONECT      H91    1 O9
xxCONECT     H101    1 O10
END   
HET    THQ             23
HETNAM     THQ PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] 
HETNAM   2 THQ ESTER
FORMUL      THQ    C6 H10 N1 O4 P1 S1

RESIDUE   THR     17
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    THR             17
HETNAM     THR THREONINE
FORMUL      THR    C4 H9 N1 O3

RESIDUE   THS     36
CONECT      P      4 O1P  S2P  S3P  O5'
CONECT      O1P    1 P
CONECT      S2P    2 P   HSP2
CONECT      S3P    2 P   HSP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
CONECT     HSP2    1 S2P
CONECT     HSP3    1 S3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    THS             36
HETNAM     THS THYMIDINE-5'-(DITHIO)PHOSPHATE
FORMUL      THS    C10 H15 N2 O6 P1 S2

RESIDUE   THT     63
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT      C2     3 C1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4  HN31
CONECT      C4     4 N3   C5  HC41 HC42
CONECT      C5     4 C4   S6  HC51 HC52
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9  HC81 HC82
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HN31    1 N3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    THT             63
HETSYN     THT C16-FATTY-ACYL-SUBSTRATE-MIMIC
HETNAM     THT TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER
FORMUL      THT    C20 H39 N1 O2 S1

RESIDUE   THU     30
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      HN3    1 N3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    THU             30
HETNAM     THU TETRAHYDRODEOXYURIDINE
FORMUL      THU    C9 H14 N2 O5

RESIDUE   THV     57
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C10  C11  HA
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H9     1 O9
CONECT      HA     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THV             57
HETNAM     THV C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
FORMUL      THV    C16 H26 N4 O8 P2 S1

RESIDUE   THW     58
CONECT      C10    3 C12  C9   H10
CONECT      C12    3 C10  C14  H12
CONECT      C14    3 C12  C13  H14
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13  C9   H11
CONECT      C9     3 C10  C11  C8
CONECT      C8     3 C9   O9   C2
CONECT      O9     2 C8   H9
CONECT      C2     3 C8   S1   N3
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C5A  C4
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  PA
CONECT      PA     4 O5G  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   H3B
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      N3     3 C2   C4   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H9     1 O9
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THW             58
HETNAM     THW C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE
FORMUL      THW    C19 H24 N4 O8 P2 S1

RESIDUE   THX    126
CONECT      C1'    4 C2'  N1   O4'  H1'
CONECT      C10    4 C11  C9  H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  N4  H121 H122
CONECT      C13    3 C14  N4   O6
CONECT      C14    3 C13  C15  N5
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  N5
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C2     3 N1   N3   O2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C20    3 C19  C21  N6
CONECT      C21    3 C16  C20  C22
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N6  H231 H232
CONECT      C24    3 C25  N6   O7
CONECT      C25    3 C24  C26  N7
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  N7
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  N8
CONECT      C32    3 C27  C31  C33
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  N8  H341 H342
CONECT      C35    3 C36  N8   O8
CONECT      C36    3 C35  C37  N9
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  C43
CONECT      C39    3 C38  C40  N9
CONECT      C4     3 C5   N3   O4
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C41  C43  N10
CONECT      C43    3 C38  C42  C44
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  N10 H451 H452
CONECT      C46    3 N10  N15  O9
CONECT      C5     3 C4   C5M  C6
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   N1   H6
CONECT      C7     4 C8   O3P  H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C10  C8   H91  H92
CONECT      N1     3 C1'  C2   C6
CONECT      N10    3 C42  C45  C46
CONECT      N15    3 C46 H151 H152
CONECT      N3     3 C2   C4   H3
CONECT      N4     3 C12  C13  HN4
CONECT      N5     3 C14  C17  HN5
CONECT      N6     3 C20  C23  C24
CONECT      N7     3 C25  C28  HN7
CONECT      N8     3 C31  C34  C35
CONECT      N9     3 C36  C39  HN9
CONECT      O1P    1 P
CONECT      O2     1 C2
CONECT      O2P    2 P   HOP2
CONECT      O3'    2 C3' HO'3
CONECT      O3P    2 C7   P
CONECT      O4     1 C4
CONECT      O4'    2 C1'  C4'
CONECT      O5'    2 C5'  P
CONECT      O6     1 C13
CONECT      O7     1 C24
CONECT      O8     1 C35
CONECT      O9     1 C46
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      H1'    1 C1'
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H37    1 C37
CONECT      H4'    1 C4'
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H3     1 N3
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      HN7    1 N7
CONECT      HN9    1 N9
xxCONECT     HOP2    1 O2P
CONECT     HO'3    1 O3'
END   
HET    THX            126
HETSYN     THX CDPI3
HETNAM     THX PHOSPHONIC ACID 6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAHYDR
HETNAM   2 THX O-3,6-DIAZA-AS-INDACENE-2-CARBONYL)-3,6,7,8-TETRAHYDRO-
HETNAM   3 THX 3,6-DIAZA-AS-INDOCENE-2-CARBONYL]-3,6,7,8-TETRAHYDRO-3,
HETNAM   4 THX 6-DIAZA-AS-INDACENE-2-CARBONL}-AMINO)-HEXYL ESTER 5-(5-
HETNAM   5 THX METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHY
HETNAM   6 THX DRO-FURAN-2-YLMETHYL ESTER
FORMUL      THX    C50 H53 N10 O12 P1

RESIDUE   THY     60
CONECT      O2B    2 PB   H2B
CONECT      PB     4 O2B  O3B  O1B  O3A
CONECT      O3B    2 PB   H3B
CONECT      O1B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H3A
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     3 C2   O9   C9
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C11  C10  HA
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9   C12 H101 H102
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H2B    1 O2B
xxCONECT      H3B    1 O3B
xxCONECT      H3A    1 O2A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H9     1 O9
CONECT      HA     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    THY             60
HETNAM     THY C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
FORMUL      THY    C17 H28 N4 O8 P2 S1

RESIDUE   THZ     37
CONECT      C      3 O    CA   C17
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      S1     2 C17  C71
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     3 CD   CZ   HNE
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CZ     3 NE   NH1  NH2
CONECT      N11    2 C17  C21
CONECT      C17    3 C    S1   N11
CONECT      C21    3 N11  C31  C71
CONECT      C31    3 C21  C41  H31
CONECT      C41    3 C31  C51  H41
CONECT      C51    3 C41  C61  H51
CONECT      C61    3 C51  C71  H61
CONECT      C71    3 S1   C21  C61
CONECT      NH1    2 CZ  HNH1
CONECT      NH2    3 CZ  HNH2 HNHA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HNE    1 NE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H31    1 C31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     HNH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNHA    1 NH2
END   
HET    THZ             37
HETNAM     THZ 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]g
HETNAM   2 THZ uanidine
FORMUL      THZ    C13 H17 N5 O1 S1

RESIDUE   TI1     54
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    4 CG1  CE1 HD11 HD12
CONECT      CE1    4 CD1  CF1 HE11 HE12
CONECT      CF1    4 CE1 HF11 HF12 HF13
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3 HB31 HB32 HB33
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HE11    1 CE1
CONECT     HE12    1 CE1
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HF13    1 CF1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HB33    1 CB3
CONECT      HXT    1 OXT
END   
HET    TI1             54
HETNAM     TI1 [2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
FORMUL      TI1    C19 H28 N2 O4 S1

RESIDUE   TI2     63
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD3  CD4
CONECT      CD3    3 CG2  CE3  HD3
CONECT      CD4    3 CG2  CE4  HD4
CONECT      CE3    3 CD3  CZ2  HE3
CONECT      CE4    3 CD4  CZ2  HE4
CONECT      CZ2    3 CE3  CE4  HZ2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    3 CB3  CD5  CD6
CONECT      CD5    3 CG3  CE5  HD5
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CD6    3 CG3  CE6  HD6
CONECT      CE6    3 CD6  CZ3  HE6
CONECT      CZ3    3 CE5  CE6  OH
CONECT      OH     2 CZ3  HO
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HZ2    1 CZ2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT      HD5    1 CD5
CONECT      HE5    1 CE5
CONECT      HD6    1 CD6
CONECT      HE6    1 CE6
CONECT      HO     1 OH
CONECT      HXT    1 OXT
END   
HET    TI2             63
HETNAM     TI2 (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
FORMUL      TI2    C27 H28 N2 O5 S1

RESIDUE   TI3     53
CONECT      SG     2 CA1  HS
CONECT      CA1    4 SG   CB1  C1   HA1
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    3 CB1  CD1  CD2
CONECT      CD1    3 CG1  CE1  HD1
CONECT      CD2    3 CG1  CE2  HD2
CONECT      CE1    3 CD1  CZ1  HE1
CONECT      CE2    3 CD2  CZ1  HE2
CONECT      CZ1    3 CE1  CE2  HZ1
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  HN2
CONECT      CA2    4 N2   C2  HA21 HA22
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CD3  CA3
CONECT      CD3    4 N3   CG3  CG4  HD3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG3 HB31 HB32
CONECT      CG3    4 CD3  CB3 HG31 HG32
CONECT      CG4    3 CD3  CD5  CD4
CONECT      CD5    3 CG4  CE5  HD5
CONECT      CD4    3 CG4  CE4  HD4
CONECT      CE5    3 CD5  CZ3  HE5
CONECT      CE4    3 CD4  CZ3  HE4
CONECT      CZ3    3 CE5  CE4  HZ3
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HS     1 SG
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ1    1 CZ1
CONECT      HN2    1 N2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HD3    1 CD3
CONECT      HA3    1 CA3
CONECT     HB31    1 CB3
CONECT     HB32    1 CB3
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT      HD5    1 CD5
CONECT      HD4    1 CD4
CONECT      HE5    1 CE5
CONECT      HE4    1 CE4
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    TI3             53
HETSYN     TI3 RB106
HETNAM     TI3 [(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLIN
HETNAM   2 TI3 E)
FORMUL      TI3    C22 H24 N2 O4 S1

RESIDUE   TIA     28
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C1'
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 S1   C4   H5
CONECT      C6     3 C4   O6   N6
CONECT      O6     1 C6
CONECT      N6     3 C6  HN61 HN62
CONECT      C1'    4 C2   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      H5     1 C5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
END   
HET    TIA             28
HETNAM     TIA 2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZOLE
FORMUL      TIA    C9 H12 N2 O4 S1

RESIDUE   TIB     41
CONECT      N1     3 C2   C11  C12
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   C14  H3
CONECT      N4     3 C3   C5   C15
CONECT      C5     4 N4   C13  H51  H52
CONECT      C6     3 C7   C13  H6
CONECT      C7     3 C6   CL7  C8
CONECT      CL7    1 C7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  C12
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N1   N10  S11
CONECT      S11    1 C11
CONECT      C12    3 N1   C9   C13
CONECT      C13    3 C5   C6   C12
CONECT      C14    4 C3  H141 H142 H143
CONECT      C15    4 N4   C16 H151 H152
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 N10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TIB             41
HETNAM     TIB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TIB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TIB    C16 H20 Cl1 N3 S1

RESIDUE   TIC     31
CONECT      C1     4 N1   C3   H1   H1A
CONECT      N1     3 C1   C2   C6
CONECT      S1     2 C5   C9
CONECT      CL1    1 C10
CONECT      C2     4 N1   C4   H2   H2A
CONECT      C3     4 C1   C5   H3   H3A
CONECT      C4     3 C2   C5   C8
CONECT      C5     3 S1   C3   C4
CONECT      C6     4 N1   C7   H6   H6A
CONECT      C7     3 C6   C10  C11
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 S1   C8   H9
CONECT      C10    3 CL1  C7   C12
CONECT      C11    3 C7   C13  H11
CONECT      C12    3 C10  C14  H12
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C12  C13  H14
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    TIC             31
HETSYN     TIC 5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyrid
HETSYN   2 TIC ine
HETNAM     TIC ticlopidine
FORMUL      TIC    C14 H14 Cl1 N1 S1

RESIDUE   TID     22
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C13    3 C5   O15  O17
CONECT      O15    1 C13
CONECT      O17    2 C13 HO17
CONECT      C19    3 C2   N21  S24
CONECT      N21    2 C19  N22
CONECT      N22    2 N21  C23
CONECT      C23    3 N22  S24  N30
CONECT      S24    2 C19  C23
CONECT      N30    3 C23 HN30 HN3A
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     HO17    1 O17
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    TID             22
HETNAM     TID 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
FORMUL      TID    C9 H7 N3 O2 S1

RESIDUE   TIF     71
CONECT      C7     4 S8   C4   H7   H7A
CONECT      S8     4 C7   O22  O23  N9
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      O22    1 S8
CONECT      O23    1 S8
CONECT      N9     3 S8   C10  HN9
CONECT      C10    4 N9   C18  C11  H10
CONECT      C18    4 C10  C19  H18 H18A
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    4 C19  H21 H21A H21B
CONECT      C11    3 C10  O17  N12
CONECT      O17    1 C11
CONECT      N12    3 C11  C13  C16
CONECT      C13    4 N12  C24  C14  H13
CONECT      C24    3 C13  O33  N25
CONECT      O33    1 C24
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N12  C15  H16 H16A
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    3 C26  C32  C28
CONECT      C32    3 C27  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C34  C29
CONECT      C34    3 C30  N35  N36
CONECT      N35    2 C34 HN35
CONECT      N36    3 C34 HN36 HN3A
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     HN35    1 N35
CONECT     HN36    1 N36
CONECT     HN3A    1 N36
CONECT      H29    1 C29
CONECT      H28    1 C28
END   
HET    TIF             71
HETNAM     TIF N-(benzylsulfonyl)-D-leucyl-N-(4-carbamimidoylbenzyl)-L
HETNAM   2 TIF -prolinamide
FORMUL      TIF    C26 H35 N5 O4 S1

RESIDUE   TIG     35
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   H15
CONECT      O      1 C
CONECT      C1     4 N    C2   H1   H16
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 C1   N1   H2   H2A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2 HNE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      OXT    2 C    HXT
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT     HNE1    1 NE1
CONECT      H15    1 N
CONECT      H16    1 C1
CONECT      HXT    1 OXT
END   
HET    TIG             35
HETNAM     TIG N-(2-aminoethyl)-L-tryptophan
FORMUL      TIG    C13 H17 N3 O2

RESIDUE   TIH     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD   SD
CONECT      CD     3 CG   CE1  HD
CONECT      CE1    3 CD   CE2  HE1
CONECT      CE2    3 CE1  SD   HE2
CONECT      SD     2 CG   CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD     1 CD
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    TIH             20
HETNAM     TIH BETA(2-THIENYL)ALANINE
FORMUL      TIH    C7 H9 N1 O2 S1

RESIDUE   TIL     35
CONECT      O2A    2 CGA  H2A
CONECT      CGA    3 O2A  O1A  CBA
CONECT      O1A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  CC5 HAA1 HAA2
CONECT      CC5    3 CAA  CC6  CC4
CONECT      CC6    3 CC5  CC1  HC6
CONECT      CC1    3 CC6  CC2  OA
CONECT      CC2    3 CC1  CC3  NB
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC5  CC3  HC4
CONECT      OA     2 CC1  CR
CONECT      CR     3 OA   NB   OB
CONECT      NB     3 CC2  CR   CB
CONECT      OB     2 CR   CB2
CONECT      CB2    3 OB   CB1  CB3
CONECT      CB1    3 CB2  CB   CB6
CONECT      CB     3 NB   CB1  HB
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      H2A    1 O2A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HC6    1 CC6
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB     1 CB
END   
HET    TIL             35
HETNAM     TIL [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHE
HETNAM   2 TIL NOLATO]]CHROMIUM(III)
FORMUL      TIL    C16 H13 Cr1 N1 O4 1+

RESIDUE   TIM     45
CONECT      C5     4 C6   N4   H5   H5A
CONECT      C6     4 C5   O1   H6   H6A
CONECT      O1     2 C6   C2
CONECT      C2     4 O1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C5   C3   C7
CONECT      C7     3 N4   N8   C11
CONECT      N8     2 C7   S9
CONECT      S9     2 N8   N10
CONECT      N10    2 S9   C11
CONECT      C11    3 C7   N10  O12
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    4 C13  O15  C16  H14
CONECT      O15    2 C14 HO15
CONECT      C16    4 C14  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C19  C20  C21
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     HO15    1 O15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    TIM             45
HETSYN     TIM Timolol maleate
HETNAM     TIM (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thi
HETNAM   2 TIM adiazol-3-yl)oxy]propan-2-ol
FORMUL      TIM    C13 H24 N4 O3 S1

RESIDUE   TIN     84
CONECT      C1     4 C2   C6  HC11 HC12
CONECT      C2     4 C1   C3  HC21 HC22
CONECT      C3     4 C2   C4   C17  HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C1   C5  HC61 HC62
CONECT      C17    4 C3   C19 H171 H172
CONECT      C19    4 C17  N2  H191 H192
CONECT      N2     3 C19  C25  C38
CONECT      C25    4 N2   C26 H251 H252
CONECT      C26    4 C25  C29 H261 H262
CONECT      C29    4 C26  C32 H291 H292
CONECT      C32    4 C29 H321 H322 H323
CONECT      C38    4 N2   C40 H381 H382
CONECT      C40    3 C38  C43  C47
CONECT      C43    3 C40  C44 HC43
CONECT      C44    3 C43  C45 HC44
CONECT      C45    3 C44  C46  C65
CONECT      C46    3 C45  C47  C51
CONECT      C47    3 C40  C46 HC47
CONECT      C51    3 C46  C52  C56
CONECT      C52    3 C51  C53  C7
CONECT      C53    3 C52  C54 HC53
CONECT      C54    3 C53  C55 HC54
CONECT      C55    3 C54  C56 HC55
CONECT      C56    3 C51  C55 HC56
CONECT      C65    3 C45  O67  N1
CONECT      C66    4 C68  N1   C74 HC66
CONECT      O67    1 C65
CONECT      C68    3 C66  O69  O70
CONECT      O69    2 C68 HO69
CONECT      O70    1 C68
CONECT      N1     3 C65  C66  HN1
CONECT      C74    4 C66  C76 H741 H742
CONECT      C76    4 C74  S1  H761 H762
CONECT      S1     2 C76  C82
CONECT      C82    4 S1  H821 H822 H823
CONECT      C7     4 C52 HC71 HC72 HC73
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     HC43    1 C43
CONECT     HC44    1 C44
CONECT     HC47    1 C47
CONECT     HC53    1 C53
CONECT     HC54    1 C54
CONECT     HC55    1 C55
CONECT     HC56    1 C56
CONECT     HC66    1 C66
CONECT     HO69    1 O69
CONECT      HN1    1 N1
CONECT     H741    1 C74
CONECT     H742    1 C74
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H821    1 C82
CONECT     H822    1 C82
CONECT     H823    1 C82
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
END   
HET    TIN             84
HETNAM     TIN 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-ME
HETNAM   2 TIN THYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYR
HETNAM   3 TIN IC ACID
FORMUL      TIN    C32 H46 N2 O3 S1

RESIDUE   TIO     32
CONECT      SG1    2 CB1  HG
CONECT      CB1    4 SG1  CA1 HB11 HB12
CONECT      CA1    4 CB1  C    CB2 HA11
CONECT      C      3 CA1  O    N
CONECT      O      1 C
CONECT      CB2    4 CA1  CG2 HB21 HB22
CONECT      CG2    3 CB2  CD1  CD2
CONECT      CD1    3 CG2  CE1  HD1
CONECT      CD2    3 CG2  CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      N      3 C    CA2  HN
CONECT      CA2    4 N    C1  HA21 HA22
CONECT      C1     3 CA2  O1   OH
CONECT      O1     1 C1
CONECT      OH     2 C1  HOH1
CONECT      HG     1 SG1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HA11    1 CA1
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HN     1 N
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HOH1    1 OH
END   
HET    TIO             32
HETSYN     TIO THIORPHAN
HETNAM     TIO (2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
FORMUL      TIO    C12 H15 N1 O3 S1

RESIDUE   TIR     58
CONECT      N      3 C1   C22  HN
CONECT      C1     4 N    C2   H11  H12
CONECT      O1     1 C2
CONECT      C2     3 C1   O1   C3
CONECT      O2     2 C10  C11
CONECT      C3     3 C2   C4   C22
CONECT      O3     2 C11  C13
CONECT      C4     3 C3   C5   O5
CONECT      O4     2 C16  HO4
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C4   HO5
CONECT      C6     3 C5   C7   H6
CONECT      O6     1 C22
CONECT      C7     3 C6   C8   C21
CONECT      C8     3 C7   C9   H8
CONECT      C9     4 C8   C10  C20  H9
CONECT      C10    4 O2   C9   C14  H10
CONECT      C11    4 O2   O3   C12  C18
CONECT      C12    4 C11 H112 H212 H312
CONECT      C13    4 O3   C14  C16  H13
CONECT      C14    4 C10  C13  C15  H14
CONECT      C15    4 C14 H115 H215 H315
CONECT      C16    4 O4   C13  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C11  C17  C19
CONECT      C19    4 C18 H119 H219 H319
CONECT      C20    4 C9  H120 H220 H320
CONECT      C21    4 C7  H121 H221 H321
CONECT      C22    3 N    C3   O6
CONECT      H11    1 C1
CONECT      HO5    1 O5
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H312    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H315    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H319    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H320    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H321    1 C21
CONECT      HN     1 N
CONECT      H12    1 C1
END   
HET    TIR             58
HETNAM     TIR TIRANDAMYCIN E
FORMUL      TIR    C22 H29 N1 O6

RESIDUE   TIS     22
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   OG   HB   HBA
CONECT      OG     2 CB   C1T
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C1T    4 OG   O1T  O2T  C2T
CONECT      O1T    2 C1T  H9
CONECT      O2T    2 C1T  H10
CONECT      C2T    4 C1T  H2T H2TA H2TB
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      OXT    2 C    HXT
CONECT      H2T    1 C2T
CONECT     H2TA    1 C2T
CONECT     H2TB    1 C2T
CONECT      H9     1 O1T
CONECT      H10    1 O2T
CONECT      HXT    1 OXT
END   
HET    TIS             22
HETNAM     TIS O-(1,1-dihydroxyethyl)-L-serine
FORMUL      TIS    C5 H11 N1 O5

RESIDUE   TIT     91
CONECT      C22    3 C23  C27  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  BR
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C21    4 C22  O07 H211 H212
CONECT      C20    4 O07  C08 H201 H202
CONECT      O07    2 C21  C20
CONECT      BR     1 C25
CONECT      C08    4 C20  C07  N04  H08
CONECT      C07    4 C08  C06  O04  H07
CONECT      C06    4 C07  C05 H061 H062
CONECT      C05    3 C06  O03  N03
CONECT      O03    1 C05
CONECT      O04    2 C07  HA
CONECT      N01    3 C01 H011 H012
CONECT      N04    3 C08  C09  H04
CONECT      N02    3 C02  C03  H02
CONECT      C02    4 N02  C29  C01  HB
CONECT      C29    4 C02  C30 H291 H292
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      C01    3 N01  C02  O01
CONECT      O01    1 C01
CONECT      N03    3 C05  C04  H03
CONECT      C04    4 N03  C28  C03  HC
CONECT      C28    4 C04 H281 H282 H283
CONECT      C03    3 N02  C04  O02
CONECT      O02    1 C03
CONECT      N05    3 C10  C11  H05
CONECT      C10    4 N05  C17  C09  H10
CONECT      C17    4 C10  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C09    3 N04  C10  O05
CONECT      O05    1 C09
CONECT      C12    3 C13  C11  N06
CONECT      C16    3 C15  N06  H16
CONECT      C15    3 C16  C14  H15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C15  C13  H14
CONECT      C11    3 N05  C12  O06
CONECT      O06    1 C11
CONECT      N06    2 C12  C16
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H08    1 C08
CONECT      H07    1 C07
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT      HA     1 O04
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H04    1 N04
CONECT      H02    1 N02
CONECT      HB     1 C02
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H03    1 N03
CONECT      HC     1 C04
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H05    1 N05
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    TIT             91
HETNAM     TIT N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRI
HETNAM   2 TIT DIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-L
HETNAM   3 TIT EUCINAMIDE
FORMUL      TIT    C32 H45 Br1 N6 O7

RESIDUE   TIY     24
CONECT      C13    3 C15  C12  O14
CONECT      C15    3 C13  C02  O16
CONECT      O01    2 C02 HO01
CONECT      C02    3 C15  O01  C03
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  C12
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  O11
CONECT      C09    3 C03  C08  O10
CONECT      O10    1 C09
CONECT      O11    2 C08  H4
CONECT      C12    3 C13  C04  H12
CONECT      O14    2 C13 HO14
CONECT      O16    2 C15 HO16
CONECT     HO01    1 O01
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H4     1 O11
CONECT      H12    1 C12
CONECT     HO14    1 O14
CONECT     HO16    1 O16
CONECT      H05    1 C05
END   
HET    TIY             24
HETSYN     TIY Purpurogallin
HETNAM     TIY 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one
FORMUL      TIY    C11 H8 O5

RESIDUE   TIZ     29
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 O2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  C1M  H1'
CONECT      C1M    3 C1'  N1H  S1J
CONECT      N1H    2 C1M  C1L
CONECT      S1J    2 C1M  C1F
CONECT      C1F    3 S1J  C1L  H1F
CONECT      C1L    3 N1H  C1F  C1K
CONECT      C1K    3 C1L  O1B  N1A
CONECT      O1B    1 C1K
CONECT      N1A    3 C1K H1A1 H1A2
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H1'    1 C1'
CONECT      H1F    1 C1F
CONECT     H1A1    1 N1A
CONECT     H1A2    1 N1A
END   
HET    TIZ             29
HETSYN     TIZ TIAZOFURIN
HETNAM     TIZ (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO
HETNAM   2 TIZ -D-RIBITOL
FORMUL      TIZ    C9 H12 N2 O5 S1

RESIDUE   TJ2     55
CONECT      C      3 O    CA   NAS
CONECT      N      3 CA   CAJ  CAR
CONECT      O      1 C
CONECT      CA     4 C    N    CBA  HA
CONECT      CAA    4 CBF  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAC    4 CBF  HAC HACA HACB
CONECT      OAD    1 CAJ
CONECT      OAE    1 CAU
CONECT      OAG    2 CAU HOAG
CONECT     CLAH    1 CAW
CONECT     CLAI    1 CAX
CONECT      CAJ    3 N    OAD  HAJ
CONECT      CAK    3 CAN  CAW  HAK
CONECT      CAL    3 CAO  CAW  HAL
CONECT      CAM    3 CAP  CAX  HAM
CONECT      CAN    3 CAK  CAY  HAN
CONECT      CAO    3 CAL  CAY  HAO
CONECT      CAP    3 CAM  CBC  HAP
CONECT      CAQ    3 CAX  CBB  HAQ
CONECT      CAR    4 N    CAY  HAR HARA
CONECT      NAS    3 C    CBF HNAS
CONECT      NAT    3 CAZ  CBB HNAT
CONECT      CAU    3 OAE  OAG  CAZ
CONECT      CAW    3CLAH  CAK  CAL
CONECT      CAX    3CLAI  CAM  CAQ
CONECT      CAY    3 CAN  CAO  CAR
CONECT      CAZ    3 NAT  CAU  CBA
CONECT      CBA    3 CA   CAZ  CBC
CONECT      CBB    3 CAQ  NAT  CBC
CONECT      CBC    3 CAP  CBA  CBB
CONECT      CBF    4 CAA  CAB  CAC  NAS
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAS    1 NAS
CONECT     HNAT    1 NAT
END   
HET    TJ2             55
HETNAM     TJ2 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)
HETNAM   2 TJ2 amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
FORMUL      TJ2    C23 H23 Cl2 N3 O4

RESIDUE   TJF     52
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03 HN02
CONECT      C03    3 N02  N04  S33
CONECT      N04    2 C03  C05
CONECT      C05    3 N04  C06  C07
CONECT      C06    4 C05  H06 H06A H06B
CONECT      C07    3 C05  C08  S33
CONECT      C08    3 C07  N09  C30
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  N28
CONECT      C11    3 C15  C22  C27
CONECT      N11    3 C10  C12 HN11
CONECT      C12    3 N11  C13  C27
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C11  C14  H15
CONECT      C19    4 O19  C20  H19 H19A
CONECT      O19    2 C19  C26
CONECT      C20    4 C19  N21  H20 H20A
CONECT      N21    3 C20  C22  C25
CONECT      C22    3 C11  N21  O24
CONECT      O24    1 C22
CONECT      C25    4 N21  C26  H25 H25A
CONECT      C26    4 O19  C25  H26 H26A
CONECT      C27    3 C11  C12  H27
CONECT      N28    2 C10  C29
CONECT      C29    3 N28  C30  H29
CONECT      C30    3 C08  C29  C31
CONECT      C31    2 C30  N32
CONECT      N32    1 C31
CONECT      S33    2 C03  C07
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN02    1 N02
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT     H06B    1 C06
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    TJF             52
HETNAM     TJF 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(mo
HETNAM   2 TJF rpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonit
HETNAM   3 TJF rile
FORMUL      TJF    C21 H21 N7 O2 S1

RESIDUE   TK1     54
CONECT      C1     4 S34  H1   H1A  H1B
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C9   H3
CONECT      C4     3 C2   C17  H4
CONECT      C5     3 C7   C15  H5
CONECT      C6     3 C8   C15  H6
CONECT      C7     3 C5   C16  H7
CONECT      C8     3 C6   C16  H8
CONECT      C9     3 C3   N26  H9
CONECT      C10    3 C18  C19  H10
CONECT      C11    3 C20  C21  H11
CONECT      C12    4 C13  C23  H12 H12A
CONECT      C13    4 C12  C24  H13 H13A
CONECT      C14    4 C18  N28  H14 H14A
CONECT      C15    3 C5   C6   O33
CONECT      C16    3 C7   C8   S34
CONECT      C17    3 C4   C22  N26
CONECT      C18    3 C10  C14  C21
CONECT      C19    3 C10  C20  N25
CONECT      C20    3 C11  C19  N27
CONECT      C21    3 C11  C18  O33
CONECT      C22    3 C17  N25  N27
CONECT      C23    3 C12  N28  O29
CONECT      C24    3 C13  N28  O30
CONECT      N25    3 C19  C22 HN25
CONECT      N26    2 C9   C17
CONECT      N27    2 C20  C22
CONECT      N28    3 C14  C23  C24
CONECT      O29    1 C23
CONECT      O30    1 C24
CONECT      O31    1 S34
CONECT      O32    1 S34
CONECT      O33    2 C15  C21
CONECT      S34    4 C1   C16  O31  O32
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HN25    1 N25
END   
HET    TK1             54
HETNAM     TK1 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-ben
HETNAM   2 TK1 zimidazol-6-yl}methyl)pyrrolidine-2,5-dione
FORMUL      TK1    C24 H20 N4 O5 S1

RESIDUE   TK3     91
CONECT      C29    4 C30  C34  C37  C26
CONECT      C30    4 C29  C31  H1   H2
CONECT      C31    4 C30  C32  C36  H3
CONECT      C32    4 C31  C33  H4   H5
CONECT      C33    4 C32  C34  C38  H6
CONECT      C34    4 C29  C33  H7   H8
CONECT      C37    4 C29  C35  H9   H10
CONECT      C36    4 C31  C35  H11  H12
CONECT      C38    4 C33  C35  H13  H14
CONECT      C35    4 C37  C36  C38  H15
CONECT      C26    4 C29  C25  H16  H17
CONECT      C25    4 C26  C24  O03  H18
CONECT      C24    2 C25  C23
CONECT      C23    2 C24  C22
CONECT      C22    4 C23  C20  H19  H20
CONECT      C20    4 C22  C17  C21  H21
CONECT      C17    4 C20  C13  C16  H22
CONECT      C21    4 C20  H23  H24  H25
CONECT      O03    2 C25  H26
CONECT      C13    4 C17  C14  C12  C18
CONECT      C14    4 C13  C15  C08  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C17  C15  H30  H31
CONECT      C12    4 C13  C11  H32  H33
CONECT      C11    4 C12  C09  H34  H35
CONECT      C09    4 C11  C08  H36  H37
CONECT      C08    3 C14  C09  C07
CONECT      C18    4 C13  H38  H39  H40
CONECT      C07    3 C08  C06  H41
CONECT      C06    3 C07  C05  H42
CONECT      C05    3 C06  C04  C10
CONECT      C04    4 C05  C03  H43  H44
CONECT      C03    4 C04  C02  O02  H45
CONECT      C02    3 C03  C01  C28
CONECT      C01    4 C02  C10  O01  H46
CONECT      C10    4 C05  C01  H47  H48
CONECT      C28    3 C02  H49  H50
CONECT      O01    2 C01  H51
CONECT      O02    2 C03  H52
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C33
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C35
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C20
CONECT      H22    1 C17
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 O03
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C11
CONECT      H35    1 C11
CONECT      H36    1 C09
CONECT      H37    1 C09
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C07
CONECT      H42    1 C06
CONECT      H43    1 C04
CONECT      H44    1 C04
CONECT      H45    1 C03
CONECT      H46    1 C01
CONECT      H47    1 C10
CONECT      H48    1 C10
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 O01
CONECT      H52    1 O02
END   
HET    TK3             91
HETNAM     TK3 (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-t
HETNAM   2 TK3 ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli
HETNAM   3 TK3 dene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      TK3    C36 H52 O3

RESIDUE   TK4     33
CONECT      C1     3 C2   C9   S1
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  S5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      S1     4 C1   O11  O12  O13
CONECT      O11    2 S1  HXT1
CONECT      O12    1 S1
CONECT      O13    1 S1
CONECT      N2     3 C2   C21  HN2
CONECT      C21    3 N2   O2   C22
CONECT      O2     1 C21
CONECT      C22    4 C21 H221 H222 H223
CONECT      S5     4 C5   O51  O52  O53
CONECT      O51    2 S5  HXT2
CONECT      O52    1 S5
CONECT      O53    1 S5
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HXT1    1 O11
CONECT      HN2    1 N2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     HXT2    1 O51
END   
HET    TK4             33
HETNAM     TK4 2-ACETYLAMINO-NAPTHALENE-1,5-DISULFONIC ACID
FORMUL      TK4    C12 H11 N1 O7 S2

RESIDUE   TKA     88
CONECT      C29    4 C30  C34  C37  C25
CONECT      C30    4 C29  C31  H1   H2
CONECT      C31    4 C30  C32  C36  H3
CONECT      C32    4 C31  C33  H4   H5
CONECT      C33    4 C32  C34  C38  H6
CONECT      C34    4 C29  C33  H7   H8
CONECT      C37    4 C29  C35  H9   H10
CONECT      C36    4 C31  C35  H11  H12
CONECT      C38    4 C33  C35  H13  H14
CONECT      C35    4 C37  C36  C38  H15
CONECT      C25    4 C29  C24  O03  H16
CONECT      C24    2 C25  C23
CONECT      O03    2 C25  H17
CONECT      C23    2 C24  C22
CONECT      C22    4 C23  C20  H18  H19
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20  H21  H22  H23
CONECT      C17    4 C20  C13  C16  H24
CONECT      C13    4 C17  C14  C12  C18
CONECT      C14    4 C13  C15  C08  H25
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C17  C15  H28  H29
CONECT      C12    4 C13  C11  H30  H31
CONECT      C11    4 C12  C09  H32  H33
CONECT      C09    4 C11  C08  H34  H35
CONECT      C08    3 C14  C09  C07
CONECT      C18    4 C13  H36  H37  H38
CONECT      C07    3 C08  C06  H39
CONECT      C06    3 C07  C05  H40
CONECT      C05    3 C06  C04  C10
CONECT      C04    4 C05  C03  H41  H42
CONECT      C03    4 C04  C02  O02  H43
CONECT      C02    3 C03  C01  C28
CONECT      C01    4 C02  C10  O01  H44
CONECT      C10    4 C05  C01  H45  H46
CONECT      C28    3 C02  H47  H48
CONECT      O01    2 C01  H49
CONECT      O02    2 C03  H50
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C33
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C35
CONECT      H16    1 C25
CONECT      H17    1 O03
CONECT      H18    1 C22
CONECT      H19    1 C22
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C17
CONECT      H25    1 C14
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C12
CONECT      H31    1 C12
CONECT      H32    1 C11
CONECT      H33    1 C11
CONECT      H34    1 C09
CONECT      H35    1 C09
CONECT      H36    1 C18
CONECT      H37    1 C18
CONECT      H38    1 C18
CONECT      H39    1 C07
CONECT      H40    1 C06
CONECT      H41    1 C04
CONECT      H42    1 C04
CONECT      H43    1 C03
CONECT      H44    1 C01
CONECT      H45    1 C10
CONECT      H46    1 C10
CONECT      H47    1 C28
CONECT      H48    1 C28
CONECT      H49    1 O01
CONECT      H50    1 O02
END   
HET    TKA             88
HETNAM     TKA (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-t
HETNAM   2 TKA ricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylid
HETNAM   3 TKA ene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      TKA    C35 H50 O3

RESIDUE   TKD     91
CONECT      C29    4 C30  C34  C37  C26
CONECT      C30    4 C29  C31  H1   H2
CONECT      C31    4 C30  C32  C36  H3
CONECT      C32    4 C31  C33  H4   H5
CONECT      C33    4 C32  C34  C38  H6
CONECT      C34    4 C29  C33  H7   H8
CONECT      C37    4 C29  C35  H9   H10
CONECT      C36    4 C31  C35  H11  H12
CONECT      C38    4 C33  C35  H13  H14
CONECT      C35    4 C37  C36  C38  H15
CONECT      C26    4 C29  C25  H16  H17
CONECT      C25    4 C26  C24  O03  H18
CONECT      C24    2 C25  C23
CONECT      C23    2 C24  C22
CONECT      C22    4 C23  C20  H19  H20
CONECT      C20    4 C22  C17  C21  H21
CONECT      C17    4 C20  C13  C16  H22
CONECT      C21    4 C20  H23  H24  H25
CONECT      O03    2 C25  H26
CONECT      C13    4 C17  C14  C12  C18
CONECT      C14    4 C13  C15  C08  H27
CONECT      C15    4 C14  C16  H28  H29
CONECT      C16    4 C17  C15  H30  H31
CONECT      C12    4 C13  C11  H32  H33
CONECT      C11    4 C12  C09  H34  H35
CONECT      C09    4 C11  C08  H36  H37
CONECT      C08    3 C14  C09  C07
CONECT      C18    4 C13  H38  H39  H40
CONECT      C07    3 C08  C06  H41
CONECT      C06    3 C07  C05  H42
CONECT      C05    3 C06  C04  C10
CONECT      C04    4 C05  C03  H43  H44
CONECT      C03    4 C04  C02  O02  H45
CONECT      C02    3 C03  C01  C28
CONECT      C01    4 C02  C10  O01  H46
CONECT      C10    4 C05  C01  H47  H48
CONECT      C28    3 C02  H49  H50
CONECT      O01    2 C01  H51
CONECT      O02    2 C03  H52
CONECT      H1     1 C30
CONECT      H2     1 C30
CONECT      H3     1 C31
CONECT      H4     1 C32
CONECT      H5     1 C32
CONECT      H6     1 C33
CONECT      H7     1 C34
CONECT      H8     1 C34
CONECT      H9     1 C37
CONECT      H10    1 C37
CONECT      H11    1 C36
CONECT      H12    1 C36
CONECT      H13    1 C38
CONECT      H14    1 C38
CONECT      H15    1 C35
CONECT      H16    1 C26
CONECT      H17    1 C26
CONECT      H18    1 C25
CONECT      H19    1 C22
CONECT      H20    1 C22
CONECT      H21    1 C20
CONECT      H22    1 C17
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C21
CONECT      H26    1 O03
CONECT      H27    1 C14
CONECT      H28    1 C15
CONECT      H29    1 C15
CONECT      H30    1 C16
CONECT      H31    1 C16
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C11
CONECT      H35    1 C11
CONECT      H36    1 C09
CONECT      H37    1 C09
CONECT      H38    1 C18
CONECT      H39    1 C18
CONECT      H40    1 C18
CONECT      H41    1 C07
CONECT      H42    1 C06
CONECT      H43    1 C04
CONECT      H44    1 C04
CONECT      H45    1 C03
CONECT      H46    1 C01
CONECT      H47    1 C10
CONECT      H48    1 C10
CONECT      H49    1 C28
CONECT      H50    1 C28
CONECT      H51    1 O01
CONECT      H52    1 O02
END   
HET    TKD             91
HETNAM     TKD (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-7-[(3S,5S,7S)-t
HETNAM   2 TKD ricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methyli
HETNAM   3 TKD dene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      TKD    C36 H52 O3

RESIDUE   TKL     44
CONECT      O      2 C    HO
CONECT      C      4 O    CA   H1   H2
CONECT      CA     4 C    CB   NT1  HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      NT1    3 CA   NT2  CT5
CONECT      NT2    2 NT1  NT3
CONECT      NT3    2 NT2  CT4
CONECT      CT4    3 NT3  CT5  CT6
CONECT      CT5    3 NT1  CT4  HT5
CONECT      CT6    4 CT4  N    CI   HT6
CONECT      N      3 CT6  HN1  HN2
CONECT      CI     4 CT6  CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     2 CK   NZ
CONECT      NZ     3 CL  HNZ1 HNZ2
CONECT      HO     1 O
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HT5    1 CT5
CONECT      HT6    1 CT6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
END   
HET    TKL             44
HETNAM     TKL (S)-2-(4-((S)-1,5-DIAMINOPENTYL)-1H-1,2,3-TRIAZOL-1-YL)
HETNAM   2 TKL -4-METHYLPENTANOIC ACID
FORMUL      TKL    C12 H25 Cl1 N5 O1

RESIDUE   TKT     41
CONECT      C12    3 C9   C11  C16
CONECT      O4     1 C9
CONECT      C8     4 N1  H81C H82C H83C
CONECT      C9     3 C12  O4   O3
CONECT      C11    3 C12  N10  H11
CONECT      O3     2 C9   C3
CONECT      C7     4 C6   C1  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      N1     3 C8   C5   C1
CONECT      C5     4 C6   N1   C4   H5
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C1     4 C7   N1   C2   H1
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     4 O3   C4   C2   H3
CONECT      C13    3 C18  C21  H13
CONECT      C15    3 C16  N10  C21
CONECT      C16    3 C12  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      N10    3 C11  C15  H10
CONECT      C21    3 C13  C15  H21
CONECT      H11    1 C11
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H10    1 N10
CONECT      H3     1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H17    1 C17
END   
HET    TKT             41
HETSYN     TKT TROPISETRON
HETNAM     TKT (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE
HETNAM   2 TKT -3-CARBOXYLATE
FORMUL      TKT    C17 H20 N2 O2

RESIDUE   TKW     36
CONECT      OAF    1 PAV
CONECT      PAV    4 OAF  OAG  OAH  O5'
CONECT      OAG    2 PAV  H1
CONECT      OAH    2 PAV  H2
CONECT      O5'    2 PAV  C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  NAU  H10
CONECT      NAU    3 C1'  CAP  CAI
CONECT      CAP    3 NAU  OAB  NAK
CONECT      OAB    1 CAP
CONECT      NAK    2 CAP  CAN
CONECT      CAN    3 NAK  NAA  CAO
CONECT      NAA    3 CAN  H11  H12
CONECT      CAO    3 CAN  OAC  CAI
CONECT      OAC    2 CAO  H13
CONECT      CAI    3 NAU  CAO  H14
CONECT      H1     1 OAG
CONECT      H2     1 OAH
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 NAA
CONECT      H12    1 NAA
CONECT      H13    1 OAC
CONECT      H14    1 CAI
END   
HET    TKW             36
HETNAM     TKW 5-hydroxycytidine 5'-(dihydrogen phosphate)
FORMUL      TKW    C9 H14 N3 O9 P1

RESIDUE    TL      1
END   
HET    TL               1
HETNAM     TL  THALLIUM (I) ION
FORMUL      TL     Tl1 1+

RESIDUE   TL1     50
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   O1   C20
CONECT      O1     2 C6   C7
CONECT      C7     4 O1   C8   C19  H7
CONECT      C8     4 C7   O2   H81  H82
CONECT      O2     2 C8   C9
CONECT      C9     4 O2   C10  C19  H9
CONECT      C10    4 C9   O3   C18  H10
CONECT      O3     2 C10  C11
CONECT      C11    3 O3   C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  N3   N4
CONECT      N3     2 C16  HN3
CONECT      N4     3 C16 HN41 HN42
CONECT      C17    3 C11  C15  H17
CONECT      C18    4 C10  O4  H181 H182
CONECT      O4     2 C18  C19
CONECT      C19    4 C7   C9   O4   H19
CONECT      C20    3 C2   C6   H20
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    TL1             50
HETSYN     TL1 2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-S
HETSYN   2 TL1 ORBITOL
HETNAM     TL1 2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY
HETNAM   2 TL1 DRO-D-GLUCITOL
FORMUL      TL1    C20 H22 N4 O4

RESIDUE   TL2     50
CONECT      N      2 C1   HN
CONECT      C1     3 N    C2   N27
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  C11  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C11    4 C9   C12  O15  H11
CONECT      C12    4 O11  C11  C13  H12
CONECT      C13    4 C12  O14  C17  H13
CONECT      O14    2 C13  C18
CONECT      O15    2 C11  C17
CONECT      C16    3 C18  C24  H16
CONECT      C17    4 C13  O15 H171 H172
CONECT      C18    3 O14  C16  C20
CONECT      C20    3 C18  C26  H20
CONECT      C21    3 N22  N23  C26
CONECT      N22    2 C21  H22
CONECT      N23    3 C21 H231 H232
CONECT      C24    3 C16  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C20  C21  C25
CONECT      N27    3 C1  H271 H272
CONECT      HN     1 N
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H231    1 N23
CONECT     H232    1 N23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H271    1 N27
CONECT     H272    1 N27
END   
HET    TL2             50
HETSYN     TL2 2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-
HETSYN   2 TL2 DIANHYDRO-D-SORBITOL
HETNAM     TL2 2-O-{4-[AMINO(IMINO)METHYL]PHENYL}-5-O-{3-[AMINO(IMINO)
HETNAM   2 TL2 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
FORMUL      TL2    C20 H22 N4 O4

RESIDUE   TL3     50
CONECT      N1     2 C1   HN1
CONECT      C1     3 N1   N2   C2
CONECT      N2     3 C1  HN21 HN22
CONECT      C2     3 C1   C3   C20
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C19
CONECT      O1     2 C5   C6
CONECT      C6     4 O1   C7   C18  H6
CONECT      C7     4 C6   O2   H71  H72
CONECT      O2     2 C7   C8
CONECT      C8     4 O2   C9   C18  H8
CONECT      C9     4 C8   O3   C17  H9
CONECT      O3     2 C9   C10
CONECT      C10    3 O3   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C13  N3   N4
CONECT      N3     2 C14  HN3
CONECT      N4     3 C14 HN41 HN42
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      C17    4 C9   O4  H171 H172
CONECT      O4     2 C17  C18
CONECT      C18    4 C6   C8   O4   H18
CONECT      C19    3 C5   C20  H19
CONECT      C20    3 C2   C19  H20
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HN3    1 N3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    TL3             50
HETSYN     TL3 2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-
HETSYN   2 TL3 SORBITOL
HETNAM     TL3 2,5-BIS-O-{4-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHY
HETNAM   2 TL3 DRO-D-GLUCITOL
FORMUL      TL3    C20 H22 N4 O4

RESIDUE   TL4     50
CONECT      C4     3 C5   C28  C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   C27
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  C26  H9
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    4 O11  C13  C26  H12
CONECT      C13    4 C12  O14  C24  H13
CONECT      O14    2 C13  C15
CONECT      C15    3 O14  C16  C23
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C23
CONECT      C20    3 C19  N21  N22
CONECT      N21    2 C20  H21
CONECT      N22    3 C20 H221 H222
CONECT      C23    3 C15  C19  H23
CONECT      C24    4 C13  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 C9   C12  O25  H26
CONECT      C27    3 C7   C28  H27
CONECT      C28    3 C4   C27  H28
CONECT      N1     2 C2   HN1
CONECT      C2     3 C4   N1   N3
CONECT      N3     3 C2  HN31 HN32
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 N21
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN1    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    TL4             50
HETSYN     TL4 2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-
HETSYN   2 TL4 DIANHYDRO-D-SORBITOL
HETNAM     TL4 2-O-{3-[AMINO(IMINO)METHYL]PHENYL}-5-O-{4-[AMINO(IMINO)
HETNAM   2 TL4 METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
FORMUL      TL4    C20 H22 N4 O4

RESIDUE   TL5     31
CONECT      O1     1 C1
CONECT      C1     3 O1   C2   S1
CONECT      C2     3 C1   C9   C3
CONECT      C9     4 C2   H91  H92  H93
CONECT      S1     2 C1   C4
CONECT      C4     4 S1   C3   C10  C5
CONECT      C3     3 C2   C4   O2
CONECT      O2     2 C3   HO2
CONECT      C10    4 C4  H101 H102 H103
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C11  C7
CONECT      C11    4 C6  H111 H112 H113
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C12  H8
CONECT      C12    4 C8  H121 H122 H123
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H5     1 C5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
END   
HET    TL5             31
HETNAM     TL5 (5R)-4-HYDROXY-3,5-DIMETHYL-5-[(1E,3E)-2-METHYLPENTA-1,
HETNAM   2 TL5 3-DIENYL]THIOPHEN-2(5H)-ONE
FORMUL      TL5    C12 H16 O2 S1

RESIDUE   TL6     25
CONECT      O1     1 C1
CONECT      C1     3 O1   S1   C2
CONECT      S1     2 C1   C4
CONECT      C4     4 S1   C10  C3   C5
CONECT      C10    4 C4  H101 H102 H103
CONECT      C3     3 C4   O2   C2
CONECT      O2     2 C3   HO2
CONECT      C2     3 C1   C3   C9
CONECT      C9     4 C2   H91  H92  H93
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   H81  H82
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HO2    1 O2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    TL6             25
HETNAM     TL6 (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHI
HETNAM   2 TL6 OPHEN-2(5H)-ONE
FORMUL      TL6    C10 H12 O2 S1

RESIDUE   TLA     16
CONECT      O1     1 C1
CONECT      O11    2 C1   H11
CONECT      C1     3 O1   O11  C2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     3 C3   O4   O41
CONECT      O4     1 C4
CONECT      O41    2 C4   H41
CONECT      H11    1 O11
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H41    1 O41
END   
HET    TLA             16
HETNAM     TLA L(+)-TARTARIC ACID
FORMUL      TLA    C4 H6 O6

RESIDUE   TLB     38
CONECT      O2P    1 P
CONECT      P      4 O2P  O1P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H3
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  C9'
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  C9'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HB
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H6  H5M1 H5M2
CONECT      C6     3 N1   C5   HA
CONECT      C9'    4 C3'  O2' H9'1 H9'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H3     1 C4'
CONECT      H3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HB     1 N3
CONECT      H6     1 C5M
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT      HA     1 C6
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
END   
HET    TLB             38
HETNAM     TLB 2'-O,3'-C-METHYLENE-ARABINOFURANOSYL-THYMINE-5'-MONOPHO
HETNAM   2 TLB SPHATE
FORMUL      TLB    C11 H15 N2 O9 P1

RESIDUE   TLC     41
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  O2L  C3'  H2'
CONECT      O2L    2 C2'  C2L
CONECT      C3L    4 C2L  C3' H3L1 H3L2
CONECT      C2L    4 O2L  C3L H2L1 H2L2
CONECT      C3'    4 C4'  C2'  C3L  O3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H3L1    1 C3L
CONECT     H3L2    1 C3L
CONECT     H2L1    1 C2L
CONECT     H2L2    1 C2L
CONECT     HO3'    1 O3'
END   
HET    TLC             41
HETSYN     TLC [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE
HETNAM     TLC 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE
FORMUL      TLC    C12 H17 N2 O9 P1

RESIDUE   TLD     17
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   S15
CONECT      C3     3 C2   C4   S17
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C1   C5   H6
CONECT      C13    4 C5  H131 H132 H133
CONECT      S15    2 C2  HS15
CONECT      S17    2 C3  HS17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HS15    1 S15
CONECT     HS17    1 S17
END   
HET    TLD             17
HETSYN     TLD Toluene-3,4-dithiol
HETNAM     TLD 4-methylbenzene-1,2-dithiol
FORMUL      TLD    C7 H8 S2

RESIDUE   TLE     31
CONECT      C      3 C1   H    HA
CONECT      O      1 C7
CONECT      S      2 C5   C7
CONECT      C1     3 C    C2   H1
CONECT      O1     2 C11  HO1
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 S    C4   C6   C11
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     3 O    S    C8
CONECT      C8     3 C7   C9   C11
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    3 O1   C5   C8
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
END   
HET    TLE             31
HETNAM     TLE (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,
HETNAM   2 TLE 3-dien-1-yl]thiophen-2(5H)-one
FORMUL      TLE    C12 H16 O2 S1

RESIDUE   TLF     30
CONECT      C4     3 C5   C3   H1
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N7   C1
CONECT      C8     3 C9   C13  N7
CONECT      C9     3 C8   C10  H3
CONECT      C10    3 C9   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  O16  O15
CONECT      O16    2 C14  H7
CONECT      O15    1 C14
CONECT      N7     3 C6   C8   H8
CONECT      C1     3 C6   C17  C2
CONECT      C17    4 C1   H9   H10  H11
CONECT      C2     3 C1   CL   C3
CONECT      CL     1 C2
CONECT      C3     3 C4   C2   H12
CONECT      H1     1 C4
CONECT      H2     1 C5
CONECT      H3     1 C9
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 O16
CONECT      H8     1 N7
CONECT      H9     1 C17
CONECT      H10    1 C17
CONECT      H11    1 C17
CONECT      H12    1 C3
END   
HET    TLF             30
HETSYN     TLF Tolfenamic acid
HETNAM     TLF 2-[(3-chloro-2-methylphenyl)amino]benzoic acid
FORMUL      TLF    C14 H12 Cl1 N1 O2

RESIDUE   TLG     30
CONECT      S      2 C4   C11
CONECT      C1     4 C9   H1   H1A  H1B
CONECT      C3     4 C4   H3   H3A  H3B
CONECT      C4     4 S    C3   C10  C15
CONECT      O6     2 C15  HO6
CONECT      C7     3 C8   H7   H7A
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C1   C8   C10
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 S    O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  ONA
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    3 C4   O6   C12
CONECT      ONA    1 C13
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    TLG             30
HETNAM     TLG (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1
HETNAM   2 TLG ,3-dien-1-yl]thiophen-2(5H)-one
FORMUL      TLG    C12 H14 O3 S1

RESIDUE   TLH     30
CONECT      F2     1 C10
CONECT      C10    4 F2   F    F1   C9
CONECT      F      1 C10
CONECT      F1     1 C10
CONECT      C9     3 C10  O1   C8
CONECT      O1     1 C9
CONECT      C8     3 C9   C7   C11
CONECT      C7     3 C8   O    S
CONECT      O      1 C7
CONECT      S      2 C7   C5
CONECT      C11    3 C8   O2   C5
CONECT      O2     2 C11  H2
CONECT      C5     4 S    C11  C6   C4
CONECT      C6     4 C5  H61C H62C H63C
CONECT      C4     3 C5   C2   H4
CONECT      C2     3 C4   C3   C1
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C1     3 C2   C    H1
CONECT      C      3 C1   HC1  HC2
CONECT      H2     1 O2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H1     1 C1
CONECT      HC1    1 C
CONECT      HC2    1 C
END   
HET    TLH             30
HETNAM     TLH (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidan
HETNAM   2 TLH yl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
FORMUL      TLH    C12 H11 F3 O3 S1

RESIDUE   TLJ     34
CONECT      C      3 C1   H    HA
CONECT      O      1 C7
CONECT      S      2 C5   C7
CONECT      C1     3 C    C2   H1
CONECT      O1     2 C12  HO1
CONECT      C2     3 C1   C3   C4
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 S    C4   C6   C12
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C7     3 O    S    C8
CONECT      C8     3 C7   C9   C12
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    3 O1   C5   C8
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    TLJ             34
HETNAM     TLJ (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1
HETNAM   2 TLJ -yl]-3-propylthiophen-2(5H)-one
FORMUL      TLJ    C13 H18 O2 S1

RESIDUE   TLM     28
CONECT      S1     2 C1   C4
CONECT      C1     3 S1   C2   O1
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   O2
CONECT      C4     4 S1   C3   C5   C10
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   H81  H82
CONECT      O1     1 C1
CONECT      C9     4 C2   H91  H92  H93
CONECT      O2     2 C3   HO2
CONECT      C10    4 C4  H101 H102 H103
CONECT      C11    4 C6  H111 H112 H113
CONECT      H51    1 C5
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HO2    1 O2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    TLM             28
HETSYN     TLM 4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-
HETSYN   2 TLM THIOPHEN-2-ONE
HETNAM     TLM THIOLACTOMYCIN
FORMUL      TLM    C11 H14 O2 S1

RESIDUE   TLN     38
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  C6'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2'  C6'
CONECT      O3'    2 C3' HO3'
CONECT      C6'    4 C4'  O2' H6'1 H6'2
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H3     1 N3
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    TLN             38
HETNAM     TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYC
HETNAM   2 TLN LO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      TLN    C11 H15 N2 O9 P1

RESIDUE   TLO     51
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5M
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      CG     3 O3B  CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   CG
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      HZ     1 CZ
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    TLO             51
HETSYN     TLO thymidine diphosphate phenol
HETNAM     TLO 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}p
HETNAM   2 TLO hosphoryl]thymidine
FORMUL      TLO    C16 H20 N2 O11 P2

RESIDUE   TLP     42
CONECT      N1     3 C1   C9   H1
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     4 C1   O1   C3   H3
CONECT      O1     2 C2   H4
CONECT      C3     4 C2   H5   H6   H7
CONECT      C4     3 C1   O2   O3
CONECT      O2     2 C4   H8
CONECT      O3     1 C4
CONECT      N2     2 C5   C11
CONECT      C5     3 N2   C6   C7
CONECT      C6     4 C5   H9   H10  H11
CONECT      C7     3 C5   O4   C8
CONECT      O4     2 C7   H12
CONECT      C8     3 C7   C9   C10
CONECT      C9     4 N1   C8   H13  H14
CONECT      C10    3 C8   C11  C12
CONECT      C11    3 N2   C10  H15
CONECT      C12    4 C10  O5   H16  H17
CONECT      O5     2 C12  P1
CONECT      P1     4 O5   O6   O7   O8
CONECT      O6     2 P1   H18
CONECT      O7     2 P1   H19
CONECT      O8     1 P1
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 O2
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H12    1 O4
CONECT      H13    1 C9
CONECT      H14    1 C9
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C12
xxCONECT      H18    1 O6
xxCONECT      H19    1 O7
END   
HET    TLP             42
HETSYN     TLP N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
HETNAM     TLP 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-P
HETNAM   2 TLP YRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
FORMUL      TLP    C12 H19 N2 O8 P1

RESIDUE   TLS     69
CONECT      C1     3 N2   C3   C4
CONECT      N2     3 C1   C5   C6
CONECT      C3     3 C1   N7   C8
CONECT      C4     3 C1   C9   H4
CONECT      C5     3 N2   N7   C10
CONECT      C6     4 N2   C11  H6   H6A
CONECT      N7     2 C3   C5
CONECT      C8     3 C3   C12  C13
CONECT      C9     3 C4   C12  C14
CONECT      C10    4 C5   C15  H10 H10A
CONECT      C11    3 C6   C16  C17
CONECT      C12    3 C8   C9   H12
CONECT      C13    4 C8   H13 H13A H13B
CONECT      C14    3 C9   N18  N19
CONECT      C15    4 C10  C20  H15 H15A
CONECT      C16    3 C11  C21  H16
CONECT      C17    3 C11  C22  H17
CONECT      N18    3 C14  C23  C24
CONECT      N19    2 C14  C25
CONECT      C20    4 C15  H20 H20A H20B
CONECT      C21    3 C16  C26  H21
CONECT      C22    3 C17  C26  H22
CONECT      C23    3 N18  C25  C27
CONECT      C24    4 N18  H24 H24A H24B
CONECT      C25    3 N19  C23  C28
CONECT      C26    3 C21  C22  C29
CONECT      C27    3 C23  C30  H27
CONECT      C28    3 C25  C31  H28
CONECT      C29    3 C26  C32  C33
CONECT      C30    3 C27  C31  H30
CONECT      C31    3 C28  C30  H31
CONECT      C32    3 C29  C34  C35
CONECT      C33    3 C29  C36  H33
CONECT      C34    3 C32  C37  H34
CONECT      C35    3 C32  O38  O39
CONECT      C36    3 C33  C37  H36
CONECT      C37    3 C34  C36  H37
CONECT      O38    2 C35 HO38
CONECT      O39    1 C35
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     HO38    1 O38
END   
HET    TLS             69
HETSYN     TLS Telmisartan
HETNAM     TLS 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol
HETNAM   2 TLS -3'-yl)methyl]biphenyl-2-carboxylic acid
FORMUL      TLS    C33 H30 N4 O2

RESIDUE   TLT     34
CONECT      N      3 C1   C2   C7
CONECT      C1     3 N    C3   C5
CONECT      O1     1 C6
CONECT      C2     3 N    C4   C6
CONECT      O2     2 C14  HO2
CONECT      C3     3 C1   C4   H3
CONECT      O3     1 C14
CONECT      C4     3 C2   C3   H4
CONECT      C5     4 C1   C14  H5   H5A
CONECT      C6     3 O1   C2   C8
CONECT      C7     4 N    H7   H7A  H7B
CONECT      C8     3 C6   C9   C10
CONECT      C9     3 C8   C12  H9
CONECT      C10    3 C8   C13  H10
CONECT      C11    3 C12  C13  C15
CONECT      C12    3 C9   C11  H12
CONECT      C13    3 C10  C11  H13
CONECT      C14    3 O2   O3   C5
CONECT      C15    4 C11  H15 H15A H15B
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    TLT             34
HETNAM     TLT Tolmetin
FORMUL      TLT    C15 H15 N1 O3

RESIDUE   TLX     43
CONECT      N1     3 C2   C9   C1'
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   C9
CONECT      C6     4 N5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 N1   N5   C8   H9
CONECT      C1'    4 N1   C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3'  N'   H2'
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5'  CM'  H4'
CONECT      C5'    4 C4' H5'1 H5'2 H5'3
CONECT      CM'    4 C4' HM'1 HM'2 HM'3
CONECT      N'     3 C2' HN'1 HN'2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H2'    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H5'3    1 C5'
CONECT     HM'1    1 CM'
CONECT     HM'2    1 CM'
CONECT     HM'3    1 CM'
CONECT     HN'1    1 N'
CONECT     HN'2    1 N'
END   
HET    TLX             43
HETNAM     TLX N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYR
HETNAM   2 TLX IMIDINE
FORMUL      TLX    C13 H27 N3

RESIDUE   TLY     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 CD   NZ   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CX     3 SX   CY   NZ
CONECT      SX     1 CX
CONECT      CY     4 CX   HY   HYA  HYB
CONECT      NZ     3 CE   CX   HNZ
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HY     1 CY
CONECT      HYA    1 CY
CONECT      HYB    1 CY
CONECT      HNZ    1 NZ
CONECT      HXT    1 OXT
END   
HET    TLY             29
HETSYN     TLY 6-N-thiolacetyl-L-lysine
HETNAM     TLY (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid
FORMUL      TLY    C8 H16 N2 O2 S1

RESIDUE   TM1     53
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      C1F    4 O2'  C2F  O3'  C6F
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C1F  C2'
CONECT      O2A    1 PA
CONECT      C2F    3 C1F  N2F  C3F
CONECT      N2F    3 C2F  O2F  O3F
CONECT      O2F    1 N2F
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C1F  C3'
CONECT      O3A    2 PA  HO3A
CONECT      C3F    3 C2F  C4F  H3F
CONECT      O3F    1 N2F
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C4F    4 C3F  N4F  C5F  H4F
CONECT      N4F    3 C4F  O4F  O5F
CONECT      O4F    1 N4F
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      C5F    3 C4F  C6F  H5F
CONECT      O5F    1 N4F
CONECT      C6F    3 C1F  C5F  N6F
CONECT      N6F    3 C6F  O6F  O7F
CONECT      O6F    1 N6F
CONECT      O7F    1 N6F
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
xxCONECT     HO3A    1 O3A
CONECT      H3F    1 C3F
CONECT      H4'    1 C4'
CONECT      H4F    1 C4F
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5F    1 C5F
END   
HET    TM1             53
HETNAM     TM1 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diy
HETNAM   2 TM1 l]adenosine 5'-(dihydrogen phosphate)
FORMUL      TM1    C16 H15 N8 O13 P1

RESIDUE   TM2     49
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C7
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C7     4 C5   N8  H7C1 H7C2
CONECT      N8     3 C7   C9   H8
CONECT      C9     4 N8   C11 H9C1 H9C2
CONECT      C11    4 C9   S12 H111 H112
CONECT      S12    4 C11  O1S  O2S  O3S
CONECT      O1S    1 S12
CONECT      O2S    1 S12
CONECT      O3'    2 C3'  HB
CONECT      O3S    2 S12  H3S
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H3S    1 O3S
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      HA     1 O2'
CONECT      HB     1 O3'
CONECT      H8     1 N8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    TM2             49
HETNAM     TM2 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen p
HETNAM   2 TM2 hosphate)
FORMUL      TM2    C12 H20 N3 O12 P1 S1

RESIDUE   TM3     83
CONECT      C1     4 C2   O6   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C13
CONECT      C4     4 N3   C5   H4   H4A
CONECT      C5     4 C4   O6   H5   H5A
CONECT      O6     2 C1   C5
CONECT      C13    4 N3   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  N16  H15 H15A
CONECT      N16    3 C15  C17 HN16
CONECT      C17    3 N16  N23  N26
CONECT      N23    2 C17  C24
CONECT      C24    3 N23  C25  C35
CONECT      C25    3 C24  N26  C32
CONECT      N26    3 C17  C25  C41
CONECT      C32    3 C25  C33  H32
CONECT      C33    3 C32  C34  C60
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C24  C34  H35
CONECT      C41    4 N26  C42  H41 H41A
CONECT      C42    3 C41  C45  N49
CONECT      C45    3 C42  C46  O56
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  N49  C58
CONECT      N49    2 C42  C48
CONECT      O56    2 C45 HO56
CONECT      C58    4 C48  H58 H58A H58B
CONECT      C60    4 C33  N61  H60 HO84
CONECT      N61    3 C60  C62 HO83
CONECT      C62    3 N61  C66  C70
CONECT      C66    3 C62  C67  H66
CONECT      C67    3 C66  C68  C77
CONECT      C68    3 C67  C69  H68
CONECT      C69    3 C68  C70  H69
CONECT      C70    3 C62  C69  C79
CONECT      C77    4 C67  H77 H77A H77B
CONECT      C79    4 C70  C80  H79 H79A
CONECT      C80    4 C79  C81  H80 H80A
CONECT      C81    4 C80  O82  H81 H81A
CONECT      O82    2 C81 HO82
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN16    1 N16
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT     HO56    1 O56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H60    1 C60
CONECT      H66    1 C66
CONECT      H68    1 C68
CONECT      H69    1 C69
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT     H77B    1 C77
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     HO82    1 O82
CONECT     HO83    1 N61
CONECT     HO84    1 C60
END   
HET    TM3             83
HETSYN     TM3 TMC353121
HETNAM     TM3 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methy
HETNAM   2 TM3 l]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1
HETNAM   3 TM3 -yl]methyl]-6-methyl-3-pyridinol
FORMUL      TM3    C32 H42 N6 O3

RESIDUE   TM5    108
CONECT      C11    4 S11  C21  O51  H11
CONECT      S11    2 C11 HS11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41  C12
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  O61 H611 H612
CONECT      O61    2 C61 HO61
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  C52  S13  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 S13  C23  O53  H13
CONECT      S13    2 C42  C13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  C54  S15  H44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 S15  C25  O55  H15
CONECT      S15    2 C44  C15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45 HO45
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      H11    1 C11
CONECT     HS11    1 S11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HO61    1 O61
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
END   
HET    TM5            108
HETNAM     TM5 THIO-MALTOPENTAOSE
FORMUL      TM5    C30 H52 O23 S3

RESIDUE   TM6    129
CONECT      O41    2 C12 HO41
CONECT      C12    4 O41  C22  O52  H12
CONECT      C22    4 C12  O22  C32  H22
CONECT      O22    2 C22 HO22
CONECT      C32    4 C22  O32  C42  H32
CONECT      O32    2 C32 HO32
CONECT      C42    4 C32  C52  S13  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C12  C52
CONECT      C62    4 C52  O62 H621 H622
CONECT      O62    2 C62 HO62
CONECT      C13    4 S13  C23  O53  H13
CONECT      S13    2 C42  C13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43  C14
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 HO63
CONECT      C14    4 O43  C24  O54  H14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C24  O34  C44  H34
CONECT      O34    2 C34 HO34
CONECT      C44    4 C34  C54  S15  H44
CONECT      C54    4 C44  O54  C64  H54
CONECT      O54    2 C14  C54
CONECT      C64    4 C54  O64 H641 H642
CONECT      O64    2 C64 HO64
CONECT      C15    4 S15  C25  O55  H15
CONECT      S15    2 C44  C15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C25  O35  C45  H35
CONECT      O35    2 C35 HO35
CONECT      C45    4 C35  O45  C55  H45
CONECT      O45    2 C45  C16
CONECT      C55    4 C45  O55  C65  H55
CONECT      O55    2 C15  C55
CONECT      C65    4 C55  O65 H651 H652
CONECT      O65    2 C65 HO65
CONECT      C16    4 O45  C26  O56  H16
CONECT      C26    4 C16  O26  C36  H26
CONECT      O26    2 C26 HO26
CONECT      C36    4 C26  O36  C46  H36
CONECT      O36    2 C36 HO36
CONECT      C46    4 C36  C56  S17  H46
CONECT      C56    4 C46  O56  C66  H56
CONECT      O56    2 C16  C56
CONECT      C66    4 C56  O66 H661 H662
CONECT      O66    2 C66 HO66
CONECT      C17    4 S17  C27  O57  H17
CONECT      S17    2 C46  C17
CONECT      C27    4 C17  O27  C37  H27
CONECT      O27    2 C27 HO27
CONECT      C37    4 C27  O37  C47  H37
CONECT      O37    2 C37 HO37
CONECT      C47    4 C37  O47  C57  H47
CONECT      O47    2 C47 HO47
CONECT      C57    4 C47  O57  C67  H57
CONECT      O57    2 C17  C57
CONECT      C67    4 C57  O67 H671 H672
CONECT      O67    2 C67 HO67
CONECT     HO41    1 O41
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     HO62    1 O62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     HO63    1 O63
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     HO64    1 O64
CONECT      H15    1 C15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     HO65    1 O65
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT     HO26    1 O26
CONECT      H36    1 C36
CONECT     HO36    1 O36
CONECT      H46    1 C46
CONECT      H56    1 C56
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT     HO66    1 O66
CONECT      H17    1 C17
CONECT      H27    1 C27
CONECT     HO27    1 O27
CONECT      H37    1 C37
CONECT     HO37    1 O37
CONECT      H47    1 C47
CONECT     HO47    1 O47
CONECT      H57    1 C57
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     HO67    1 O67
END   
HET    TM6            129
HETNAM     TM6 THIO-MALTOHEXAOSE
FORMUL      TM6    C36 H62 O28 S3

RESIDUE   TM9     26
CONECT      C2     4 N2   C3   C1   H1
CONECT      C4     4 O4   C5   C3   H2
CONECT      O4     2 C4   H3
CONECT      C5     4 C4   C6   O5   H4
CONECT      C6     4 C5   OAU  O6   H14
CONECT      N2     3 C2   H5   H6
CONECT      C3     4 C2   C4   O3   H8
CONECT      O3     2 C3   H9
CONECT      OAU    2 C6   H10
CONECT      O6     2 C6   H11
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H12
CONECT      O1     2 C1   H13
CONECT      H1     1 C2
CONECT      H2     1 C4
CONECT      H3     1 O4
CONECT      H4     1 C5
CONECT      H5     1 N2
CONECT      H6     1 N2
CONECT      H8     1 C3
CONECT      H9     1 O3
CONECT      H10    1 OAU
CONECT      H11    1 O6
CONECT      H12    1 C1
CONECT      H13    1 O1
CONECT      H14    1 C6
END   
HET    TM9             26
HETNAM     TM9 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-
HETNAM   2 TM9 2,4,5-triol
FORMUL      TM9    C6 H13 N1 O6

RESIDUE   TMA     17
CONECT      N1     4 C1   C2   C3   C4
CONECT      C1     4 N1   H11  H12  H13
CONECT      C2     4 N1   H21  H22  H23
CONECT      C3     4 N1   H31  H32  H33
CONECT      C4     4 N1   H41  H42  H43
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    TMA             17
HETNAM     TMA TETRAMETHYLAMMONIUM ION
FORMUL      TMA    C4 H12 N1 1+

RESIDUE   TMB     36
CONECT      N      3 CT   CN   CA
CONECT      CT     4 N   HCT1 HCT2 HCT3
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   HG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CD2    4 CG2  CE  HD21 HD22
CONECT      CE     3 CD2  CZ   HE
CONECT      CZ     3 CE   CH   HZ
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT     HCT1    1 CT
CONECT     HCT2    1 CT
CONECT     HCT3    1 CT
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HG2    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HE     1 CE
CONECT      HZ     1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    TMB             36
HETNAM     TMB N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMB    C11 H21 N1 O3

RESIDUE   TMC     34
CONECT      O16    2 C12  H16
CONECT      O18    2 C10  H18
CONECT      O9     1 C11
CONECT      O7     1 C6
CONECT      N8     3 C17  C11  C2
CONECT      N5     3 C11  C6   H5
CONECT      C1     4 C10  C13  C15  C12
CONECT      C10    4 O18  C1   C14  H10
CONECT      C14    4 C10  C17 H142 H141
CONECT      C17    4 N8   C14  C13  H17
CONECT      C13    4 C1   C17  C15  H13
CONECT      C15    4 C1   C13 H152 H151
CONECT      C12    4 O16  C1  H122 H121
CONECT      C11    3 O9   N8   N5
CONECT      C6     3 O7   N5   C4
CONECT      C4     3 C6   C2   C3
CONECT      C2     3 N8   C4   H2
CONECT      C3     4 C4   H33  H32  H31
CONECT      H16    1 O16
CONECT      H18    1 O18
CONECT      H5     1 N5
CONECT      H10    1 C10
CONECT     H142    1 C14
CONECT     H141    1 C14
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H2     1 C2
CONECT      H33    1 C3
CONECT      H32    1 C3
CONECT      H31    1 C3
END   
HET    TMC             34
HETSYN     TMC (N)-METHANOCARBA-THYMIDINE
HETNAM     TMC 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5
HETNAM   2 TMC -METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      TMC    C12 H16 N2 O4

RESIDUE   TMD     35
CONECT      N      3 CN   CA   H
CONECT      CN     4 N    HN1  HN2  HN3
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   OG2  CG1  HB
CONECT      CD1    4 CE   CG1 HD13 HD12
CONECT      CD2    4 CG1 HD21 HD22 HD23
CONECT      CE     4 CD1  CZ   HE2  HE3
CONECT      CZ     4 CE   CH   HZ2  HZ3
CONECT      CH     4 CZ   HH1  HH2  HH3
CONECT      OG2    2 CB   HG2
CONECT      CG1    4 CB   CD1  CD2  HG1
CONECT      H      1 N
CONECT      HN1    1 CN
CONECT      HN2    1 CN
CONECT      HN3    1 CN
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB     1 CB
CONECT     HD13    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ2    1 CZ
CONECT      HZ3    1 CZ
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HG2    1 OG2
CONECT      HG1    1 CG1
END   
HET    TMD             35
HETNAM     TMD (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
FORMUL      TMD    C10 H21 N1 O3

RESIDUE   TME     11
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
END   
HET    TME             11
HETNAM     TME PROPANE
FORMUL      TME    C3 H8

RESIDUE   TMF     54
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   NA2  N3
CONECT      NA2    3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      C4A    3 C4   N5   C8A
CONECT      N5     3 C4A  C6   CP1
CONECT      C6     4 N5   C7   C9   H6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C8A    3 N1   C4A  N8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C14  CP1
CONECT      C11    3 C12  C16  C
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N10  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C      3 C11  O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   CT   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD  HOE2
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CP1    4 N5   N10 HCP1 HCP2
CONECT      HN1    1 N1
CONECT     HN21    1 NA2
CONECT     HN22    1 NA2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT     HOE2    1 OE2
CONECT      HO2    1 O2
CONECT     HCP1    1 CP1
CONECT     HCP2    1 CP1
END   
HET    TMF             54
HETNAM     TMF 5,10-METHYLENE-6-HYDROFOLIC ACID
FORMUL      TMF    C20 H21 N7 O6

RESIDUE   TMG     21
CONECT      C2     3 N7   C6   C1
CONECT      N7     2 C2   C9
CONECT      C9     3 N7   C10  N8
CONECT      C10    3 C9   C14  N11
CONECT      C14    3 C10  S13  H14
CONECT      S13    2 C14  C12
CONECT      C12    3 S13  N11  H12
CONECT      N11    2 C10  C12
CONECT      N8     3 C9   C6   HN8
CONECT      C6     3 C2   N8   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C1   H3
CONECT      C1     3 C2   C3   H1
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      HN8    1 N8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H1     1 C1
END   
HET    TMG             21
HETNAM     TMG 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
FORMUL      TMG    C10 H7 N3 S1

RESIDUE   TMH     26
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   C10
CONECT      C1     4 C2   C6   C7   H1
CONECT      C6     4 C1   C5   H61  H62
CONECT      C5     4 C6   C4   C7   H5
CONECT      C4     4 C3   C5   H41  H42
CONECT      C7     4 C1   C5   C8   C9
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C7   H91  H92  H93
CONECT      C10    4 C2  H101 H102 H103
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H5     1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TMH             26
HETNAM     TMH (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
FORMUL      TMH    C10 H16

RESIDUE   TMI     42
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBC    3 CBB  CBD  HBC
CONECT      CBD    3 CBC  CBE  HBD
CONECT      CBE    3 CBD  CBF  HBE
CONECT      CBF    3 CBE  CBA  HBF
CONECT      CBA    3 CBB  CBF  CAA
CONECT      CAA    4 CBA  NAB  CCA  HAA
CONECT      NAB    3 CAA  CAF  CAC
CONECT      CAF    3 NAB  CAE  HAF
CONECT      CAE    3 CAF  NAD  HAE
CONECT      NAD    2 CAE  CAC
CONECT      CAC    3 NAB  NAD  HAC
CONECT      CCA    3 CAA  CCB  CCF
CONECT      CCB    3 CCA  CCC  HCB
CONECT      CCC    3 CCB  CCD  HCC
CONECT      CCF    3 CCA  CCE  HCF
CONECT      CCE    3 CCF  CCD  HCE
CONECT      CCD    3 CCC  CCE  CDA
CONECT      CDA    3 CCD  CDB  CDF
CONECT      CDB    3 CDA  CDC  HDB
CONECT      CDC    3 CDB  CDD  HDC
CONECT      CDD    3 CDC  CDE  HDD
CONECT      CDE    3 CDD  CDF  HDE
CONECT      CDF    3 CDA  CDE  HDF
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
CONECT      HBD    1 CBD
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
CONECT      HAA    1 CAA
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HCB    1 CCB
CONECT      HCC    1 CCC
CONECT      HCF    1 CCF
CONECT      HCE    1 CCE
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT      HDD    1 CDD
CONECT      HDE    1 CDE
CONECT      HDF    1 CDF
END   
HET    TMI             42
HETSYN     TMI BIFONAZOLE
HETNAM     TMI 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE
FORMUL      TMI    C22 H18 N2

RESIDUE   TMJ     36
CONECT      C1     4 C2   C5  H11A H12A
CONECT      C10    3 C12  C11  N2
CONECT      C14    3 C13  C15  CL1
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 C14  C11  H15
CONECT      C12    3 C10  C13  H12
CONECT      C11    3 C10  C15  H11
CONECT      C6     3 C7   C5   H6
CONECT      C4     3 C3   C9   C5
CONECT      C2     4 C1   N1   H21  H22
CONECT      C3     4 C4   N1   H31  H32
CONECT      CL1    1 C14
CONECT      N2     3 C10  S1   HN2
CONECT      S1     4 N2   O2   O1   C8
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C8     3 S1   C9   C7
CONECT      C9     3 C4   C8   H9
CONECT      C7     3 C6   C8   H7
CONECT      C5     3 C1   C6   C4
CONECT      N1     3 C2   C3   HN1
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN2    1 N2
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      HN1    1 N1
END   
HET    TMJ             36
HETSYN     TMJ 7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISO
HETSYN   2 TMJ QUINOLINE
HETNAM     TMJ N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SUL
HETNAM   2 TMJ FONAMIDE
FORMUL      TMJ    C15 H15 Cl1 N2 O2 S1

RESIDUE   TML     12
CONECT      CM1    3HM11 HM12 HM13
CONECT      CM2    3HM21 HM22 HM23
CONECT      CM3    3HM31 HM32 HM33
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    TML             12
HETNAM     TML METHYL PART OF N-TRIMETHYLLYSINE
FORMUL      TML    C3 H9

RESIDUE   TMM     21
CONECT      C1     3 C2   C6   C1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C3A
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 C1   C5   H6
CONECT      C1A    3 C1   O1A  O2A
CONECT      C3A    3 C3   O3A  O4A
CONECT      C5A    3 C5   O5A  O6A
CONECT      O1A    1 C1A
CONECT      O2A    2 C1A  HO2
CONECT      O3A    1 C3A
CONECT      O4A    2 C3A  HO4
CONECT      O5A    1 C5A
CONECT      O6A    2 C5A  HO6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HO2    1 O2A
CONECT      HO4    1 O4A
CONECT      HO6    1 O6A
END   
HET    TMM             21
HETNAM     TMM 1,3,5-BENZENETRICARBOXYLIC ACID
FORMUL      TMM    C9 H6 O6

RESIDUE   TMN     19
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    O1   H11  H12
CONECT      C2     4 C    O2   H21  H22
CONECT      C3     4 C    O3   H31  H32
CONECT      N      3 C    HN1  HN2
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    TMN             19
HETNAM     TMN TRIS(HYDROXYMETHYL)AMINOMETHANE
FORMUL      TMN    C4 H11 N1 O3

RESIDUE   TMO     14
CONECT      CAA    4 NAC  HAA HAAA HAAB
CONECT      NAC    4 CAA  CAD  CAB  OAE
CONECT      CAD    4 NAC  HAD HADA HADB
CONECT      CAB    4 NAC  HAB HABA HABB
CONECT      OAE    1 NAC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
END   
HET    TMO             14
HETNAM     TMO trimethylamine oxide
FORMUL      TMO    C3 H9 N1 O1

RESIDUE   TMP     36
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    TMP             36
HETNAM     TMP THYMIDINE-5'-PHOSPHATE
FORMUL      TMP    C10 H15 N2 O8 P1

RESIDUE   TMQ     51
CONECT      N1     3 C2   C3A  HN
CONECT      C2     3 N1   N3   N24
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C4A  N25
CONECT      C3A    3 N1   C4A  C8
CONECT      C4A    3 C4   C3A  C5
CONECT      C5     3 C4A  C6   C17
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3A  C7   H8
CONECT      C9     4 C6   N10  H91  H92
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O18
CONECT      C14    3 C13  C15  O19
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C5  H171 H172 H173
CONECT      O18    2 C13  C21
CONECT      O19    2 C14  C22
CONECT      O20    2 C15  C23
CONECT      C21    4 O18 H211 H212 H213
CONECT      C22    4 O19 H221 H222 H223
CONECT      C23    4 O20 H231 H232 H233
CONECT      N24    3 C2  HN21 HN22
CONECT      N25    3 C4  HN51 HN52
CONECT      HN     1 N1
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN1    1 N10
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     HN21    1 N24
CONECT     HN22    1 N24
CONECT     HN51    1 N25
CONECT     HN52    1 N25
END   
HET    TMQ             51
HETNAM     TMQ TRIMETREXATE
FORMUL      TMQ    C19 H24 N5 O3 1+

RESIDUE   TMR     25
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   S4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 S4   H71  H72  H73
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O5     2 C1   C5
CONECT      S4     2 C4   C7
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HO1    1 O1
CONECT      HO3    1 O3
END   
HET    TMR             25
HETNAM     TMR 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE
FORMUL      TMR    C7 H14 O3 S1

RESIDUE   TMS     52
CONECT      C1     3 C2   C3   HE2
CONECT      O20    2 C20  C11
CONECT      C20    4 O20  HGA  HGB  HGC
CONECT      O21    2 C21  C14
CONECT      C21    4 O21  H1A  H1B  H1C
CONECT      O22    2 C22  C12
CONECT      C22    4 O22  HFA  HFB  HFC
CONECT      C2     3 C1   C4   HE3
CONECT      C3     3 C1   C5   C6
CONECT      C4     3 C2   C7   C8
CONECT      C5     3 C3   C9   HC4
CONECT      C6     3 C3   C10  HC5
CONECT      C7     3 C4   C11  HB6
CONECT      C8     3 C4   C12  HB7
CONECT      C9     3 C5   C13  HD8
CONECT      C10    3 C6   C13  HD9
CONECT      C11    3 O20  C7   C14
CONECT      C12    3 O22  C8   C14
CONECT      C13    3 C9   C10  C15
CONECT      C14    3 O21  C11  C12
CONECT      C15    3 C13  N1   O1
CONECT      N1     3 C15  C16  H1
CONECT      C16    4 N1   C17  HJB  HJA
CONECT      O1     1 C15
CONECT      C17    4 C16  C18  HKA  HKB
CONECT      C18    4 C17  O2   HLB  HLA
CONECT      O2     2 C18  HO2
CONECT      HE2    1 C1
CONECT      HGA    1 C20
CONECT      HGB    1 C20
CONECT      HGC    1 C20
CONECT      H1A    1 C21
CONECT      H1B    1 C21
CONECT      H1C    1 C21
CONECT      HFA    1 C22
CONECT      HFB    1 C22
CONECT      HFC    1 C22
CONECT      HE3    1 C2
CONECT      HC4    1 C5
CONECT      HC5    1 C6
CONECT      HB6    1 C7
CONECT      HB7    1 C8
CONECT      HD8    1 C9
CONECT      HD9    1 C10
CONECT      H1     1 N1
CONECT      HJB    1 C16
CONECT      HJA    1 C16
CONECT      HKA    1 C17
CONECT      HKB    1 C17
CONECT      HLB    1 C18
CONECT      HLA    1 C18
CONECT      HO2    1 O2
END   
HET    TMS             52
HETNAM     TMS N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZ
HETNAM   2 TMS AMIDE
FORMUL      TMS    C21 H25 N1 O5

RESIDUE   TMT     18
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     3 C2   C4   C7
CONECT      C4     3 N3   C5   C8
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   H61  H62  H63
CONECT      C7     4 N3   H71  H72  H73
CONECT      C8     4 C4   H81  H82  H83
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    TMT             18
HETNAM     TMT 2,3,4-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMT    C6 H10 N1 S1 1+

RESIDUE   TMU     33
CONECT      C1     3 S2   N3   N4
CONECT      S2     2 C1   C5
CONECT      N3     2 C1   C6
CONECT      N4     3 C1   C7   HN4
CONECT      C5     3 S2   C6   N8
CONECT      C6     3 N3   C5   H6
CONECT      C7     3 N4   N9   O10
CONECT      N8     3 C5   O11  O12
CONECT      N9     3 C7   C13  HN9
CONECT      O10    1 C7
CONECT      O11    1 N8
CONECT      O12    1 N8
CONECT      C13    4 N9   C14 H131 H132
CONECT      C14    3 C13  C15  C16
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 C14  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C17  C18  O20
CONECT      O20    2 C19  C21
CONECT      C21    4 O20 H211 H212 H213
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    TMU             33
HETNAM     TMU N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
FORMUL      TMU    C12 H12 N4 O4 S1

RESIDUE   TMV     48
CONECT      O2A    1 PA
CONECT      PA     4 O2A  O1A  O3A  O7
CONECT      O1A    2 PA   H1
CONECT      O3A    2 PA   VB
CONECT      O4B    2 VB   H4B
CONECT      O1B    2 VB   H1B
CONECT      O3B    2 VB   H3B
CONECT      O2B    2 VB   H2B
CONECT      O7     2 PA   C7
CONECT      C7     4 O7   C6   H6   H7
CONECT      C6     4 C7   C5   H8   H9
CONECT      C5     3 C6   C4   S1
CONECT      C4     3 C5   CM4  N3
CONECT      CM4    4 C4   H12  H13  H14
CONECT      N3     3 C4   C2   C7'
CONECT      C2     3 N3   S1   H16
CONECT      S1     2 C5   C2
CONECT      C7'    4 N3   C5'  H18  H19
CONECT      C5'    3 C7'  C4'  C6'
CONECT      C4'    3 C5'  N4'  N3'
CONECT      N4'    3 C4'  H20  H21
CONECT      N3'    2 C4'  C2'
CONECT      C2'    3 N3'  CM2  N1'
CONECT      CM2    4 C2'  H22  H23  H24
CONECT      N1'    2 C2'  C6'
CONECT      C6'    3 C5'  N1'  H25
CONECT      H1     1 O1A
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H12    1 CM4
CONECT      H13    1 CM4
CONECT      H14    1 CM4
CONECT      H16    1 C2
CONECT      H18    1 C7'
CONECT      H19    1 C7'
CONECT      H20    1 N4'
CONECT      H21    1 N4'
CONECT      H22    1 CM2
CONECT      H23    1 CM2
CONECT      H24    1 CM2
CONECT      H25    1 C6'
CONECT      H2B    1 O2B
CONECT      H1B    1 O1B
CONECT      H4B    1 O4B
CONECT      H3B    1 O3B
END   
HET    TMV             48
HETNAM     TMV THIAMINE-PHOSPHOVANADATE
FORMUL      TMV    C12 H21 N4 O8 P1 S1 V1 1+

RESIDUE   TMX     35
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     4 C2   C7   C8   C9
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H16  H26
CONECT      O6     2 C6   HO6
CONECT      C7     4 N2   H17  H27  H37
CONECT      C8     4 N2   H18  H28  H38
CONECT      C9     4 N2   H19  H29  H39
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H16    1 C6
CONECT      H26    1 C6
CONECT      HO6    1 O6
CONECT      H17    1 C7
CONECT      H27    1 C7
CONECT      H37    1 C7
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H38    1 C8
CONECT      H19    1 C9
CONECT      H29    1 C9
CONECT      H39    1 C9
END   
HET    TMX             35
HETNAM     TMX 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose
FORMUL      TMX    C9 H20 N1 O5 1+

RESIDUE   TMY     59
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   O28
CONECT      C3     3 C2   C4   O29
CONECT      C4     3 C3   C5   O30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C19
CONECT      C13    4 C1   C14  H13 H13A
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  C17
CONECT      C17    4 O16  C18  H17 H17A
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    3 C6   C20  O27
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    1 C19
CONECT      O28    2 C2   C31
CONECT      O29    2 C3   C32
CONECT      O30    2 C4   C33
CONECT      C31    4 O28  H31 H31A H31B
CONECT      C32    4 O29  H32 H32A H32B
CONECT      C33    4 O30  H33 H33A H33B
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT     H13A    1 C13
END   
HET    TMY             59
HETNAM     TMY ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
FORMUL      TMY    C21 H32 O6

RESIDUE   TMZ     18
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   H2
CONECT      N3     3 C2   C4   C6
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 S1   C4   C8
CONECT      C6     4 N3   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      C8     4 C5   H81  H82  H83
CONECT      H2     1 C2
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
END   
HET    TMZ             18
HETNAM     TMZ 3,4,5-TRIMETHYL-1,3-THIAZOLE
FORMUL      TMZ    C6 H10 N1 S1 1+

RESIDUE   TN1     23
CONECT      C1     3 C2   C6   C10
CONECT      C2     3 C1   C3   O11
CONECT      C3     3 C2   C4   HG
CONECT      C4     3 C3   C5   HF
CONECT      C5     3 C4   C6   HE
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   HD1  HD2
CONECT      C8     4 C7   C9   HC1  HC2
CONECT      C9     4 C8   C10  HB1  HB2
CONECT      C10    4 C1   C9   HA1  HA2
CONECT      O11    2 C2   HH
CONECT      HG     1 C3
CONECT      HF     1 C4
CONECT      HE     1 C5
CONECT      HD1    1 C7
CONECT      HD2    1 C7
CONECT      HC1    1 C8
CONECT      HC2    1 C8
CONECT      HB1    1 C9
CONECT      HB2    1 C9
CONECT      HA1    1 C10
CONECT      HA2    1 C10
CONECT      HH     1 O11
END   
HET    TN1             23
HETNAM     TN1 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TN1    C10 H12 O1

RESIDUE   TN2     26
CONECT      O19    1 N17
CONECT      N17    3 O19  O18  C14
CONECT      O18    1 N17
CONECT      C14    3 N17  C13  C15
CONECT      C13    3 C14  C11  H13
CONECT      C11    3 C13 CL12  C10
CONECT     CL12    1 C11
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C10  H16
CONECT      C10    3 C11  C16  O9
CONECT      O9     2 C10  C6
CONECT      C6     3 O9   C4   C7
CONECT      C4     3 C6   O5   C3
CONECT      O5     2 C4   HO5
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C2   H8
CONECT      C2     3 C3   C8  CL20
CONECT     CL20    1 C2
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
END   
HET    TN2             26
HETNAM     TN2 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
FORMUL      TN2    C12 H7 Cl2 N1 O4

RESIDUE   TN3     31
CONECT     CL21    1 C14
CONECT      C14    3CL21  C13  C7
CONECT      C13    3 C14  C10  H13
CONECT      C10    3 C13  C11  C9
CONECT      C11    3 C10  O13  N20
CONECT      O13    1 C11
CONECT      N20    3 C11  C12  H20
CONECT      C12    4 N20 H121 H122 H123
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C14  C8   O9
CONECT      O9     2 C7   C5
CONECT      C5     3 O9   C6   C4
CONECT      C6     3 C5   O8   C1
CONECT      O8     2 C6   HO8
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3  CL12
CONECT     CL12    1 C2
CONECT      H13    1 C13
CONECT      H20    1 N20
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    TN3             31
HETNAM     TN3 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMID
HETNAM   2 TN3 E
FORMUL      TN3    C14 H11 Cl2 N1 O3

RESIDUE   TN4     57
CONECT      C1     4 C2   C6   C11  O11
CONECT      C2     4 C1   C3   C21  H2
CONECT      C3     4 C2   C4   O31  H3
CONECT      C4     4 C3   C5   O41  H4
CONECT      CL4    1 C44
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      C11    4 C1   H11 H11A H11B
CONECT      O11    2 C1  HO11
CONECT      C21    4 C2   C22  C2A  O2A
CONECT      C22    4 C21  C23  O2A  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C2B  C2C
CONECT      C2A    4 C21  H2A H2AA H2AB
CONECT      O2A    2 C21  C22
CONECT      C2B    4 C25  H2B H2BA H2BB
CONECT      C2C    4 C25  H2C H2CA H2CB
CONECT      C31    4 O31  H31 H31A H31B
CONECT      O31    2 C3   C31
CONECT      C41    3 O41  N42  O4A
CONECT      O41    2 C4   C41
CONECT      N42    3 C41  C43 HN42
CONECT      C43    3 N42  C44  O4B
CONECT      C44    4 CL4  C43  H44 H44A
CONECT      O4A    1 C41
CONECT      O4B    1 C43
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT     HO11    1 O11
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT     H2BB    1 C2B
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT     H2CB    1 C2C
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HN42    1 N42
CONECT      H44    1 C44
CONECT     H44A    1 C44
END   
HET    TN4             57
HETSYN     TN4 TNP-470 (Open form)
HETNAM     TN4 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2
HETNAM   2 TN4 -methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl
HETNAM   3 TN4  (chloroacetyl)carbamate
FORMUL      TN4    C19 H30 Cl1 N1 O6

RESIDUE   TN5     26
CONECT     CL13    1 C12
CONECT      C12    3CL13  C11  C7
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   O1
CONECT      C8     3 C9   O2   C7
CONECT      O2     2 C8   HO2
CONECT      C7     3 C12  C8   H7
CONECT      O1     2 C9   C1
CONECT      C1     3 O1   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N1   C3
CONECT      N1     3 C4  HN11 HN12
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3  CL14
CONECT     CL14    1 C2
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      HO2    1 O2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H3     1 C3
END   
HET    TN5             26
HETNAM     TN5 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
FORMUL      TN5    C12 H9 Cl2 N1 O2

RESIDUE   TN6     21
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C3     4 C4   N   H31C H32C
CONECT      N      3 C3   P    C1
CONECT      P      4 N    O2   OD   OXT
CONECT      O2     2 P    H2
CONECT      OD     1 P
CONECT      C1     4 N    C2  H11C H12C
CONECT      C2     4 C1  H21C H22C H23C
CONECT      OXT    2 P    HXT
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 O2
xxCONECT      HXT    1 OXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
END   
HET    TN6             21
HETNAM     TN6 diethylphosphoramidic acid
FORMUL      TN6    C4 H12 N1 O3 P1

RESIDUE   TN7     21
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C1     4 C2   O3  H11C H12C
CONECT      O3     2 C1   P
CONECT      P      4 O3   O2   N    OXT
CONECT      O2     1 P
CONECT      N      3 P    C3   HN1
CONECT      C3     4 N    C4  H31C H32C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      OXT    2 P    HXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      HN1    1 N
xxCONECT      HXT    1 OXT
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
END   
HET    TN7             21
HETNAM     TN7 ethyl hydrogen ethylamidophosphate
FORMUL      TN7    C4 H12 N1 O3 P1

RESIDUE   TNA     47
CONECT      O8     1 C12
CONECT      C12    3 O8   O7   C10
CONECT      O7     2 C12  HO7
CONECT      C10    4 C12  C9   H10 H10A
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C11  N3   H8
CONECT      C11    3 C8   O6   O5
CONECT      O6     1 C11
CONECT      O5     2 C11  HO5
CONECT      N3     3 C8   C7   HN3
CONECT      C7     4 N3   C6   H7   H7A
CONECT      C6     4 C7   C4   H6   H6A
CONECT      C4     4 C6   C5   N2   H4
CONECT      C5     3 C4   O3   O4
CONECT      O3     2 C5   HO3
CONECT      O4     1 C5
CONECT      N2     3 C4   C3   HN2
CONECT      C3     4 N2   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   N1   C    H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      C      3 C1   O2   O1
CONECT      O2     2 C    HO2
CONECT      O1     1 C
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      HO5    1 O5
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H4     1 C4
CONECT      HO3    1 O3
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HO2    1 O2
END   
HET    TNA             47
HETSYN     TNA thermonicotianamine
HETNAM     TNA N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carbo
HETNAM   2 TNA xypropyl]-L-glutamic acid
FORMUL      TNA    C13 H23 N3 O8

RESIDUE   TNB     30
CONECT      CA     4 C    N    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   C1
CONECT      C1     3 SG   C2   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N2     3 C2   O21  O22
CONECT      N4     3 C4   O41  O42
CONECT      N6     3 C6   O61  O62
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TNB             30
HETNAM     TNB S-(2,3,6-TRINITROPHENYL)CYSTEINE
FORMUL      TNB    C9 H8 N4 O8 S1

RESIDUE   TNC     49
CONECT      C2     3 C1   C3   C7
CONECT      C1     3 C2   C6   HC1
CONECT      C6     3 C1   C5   HC6
CONECT      C5     3 C6   C4   HC5
CONECT      C4     3 C5   C3   O1
CONECT      C3     3 C2   C4   C10
CONECT      O1     2 C4   HO1
CONECT      C8     3 C7   C9   C11
CONECT      C7     3 C2   C8   HC7
CONECT      C10    3 C3   C9   O2
CONECT      C9     3 C8   C10  C14
CONECT      O2     2 C10  HO2
CONECT      C12    4 C11  C13  C15 HC12
CONECT      C11    4 C8   C12 H111 H112
CONECT      C14    3 C9   C13  O3
CONECT      C13    3 C12  C14  C18
CONECT      O3     2 C14  HO3
CONECT      C15    4 C12  C16  N1  HC15
CONECT      C16    3 C15  C17  O5
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  O4
CONECT      O4     2 C18  HO4
CONECT      C19    3 C17  N2   O6
CONECT      O5     1 C16
CONECT      N2     3 C19 HN21 HN22
CONECT      O6     1 C19
CONECT      N1     3 C15  C20  C21
CONECT      C20    4 N1  H201 H202 H203
CONECT      C21    4 N1  H211 H212 H213
CONECT      HC1    1 C1
CONECT      HC6    1 C6
CONECT      HC5    1 C5
CONECT      HO1    1 O1
CONECT      HC7    1 C7
CONECT      HO2    1 O2
CONECT     HC12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HO3    1 O3
CONECT     HC15    1 C15
CONECT      HO4    1 O4
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    TNC             49
HETSYN     TNC DEHYDRATED SANCYCLINE
HETNAM     TNC 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-
HETNAM   2 TNC TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE
FORMUL      TNC    C21 H20 N2 O6

RESIDUE   TND     73
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  N2'  C1'  H2'
CONECT      N2'    3 C2'  C7B HN2'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      N9A    3 C1'  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A  C1   H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      C1     4 N6A  C9   C2   H1
CONECT      C9     3 C1   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C2     4 C1   C3   H21  H22
CONECT      C10    3 C9   C5   C4
CONECT      C5     3 C6   C10  H5
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C10  C3   H41  H42
CONECT      C7B    3 N2'  O7B  C6B
CONECT      O7B    1 C7B
CONECT      C6B    3 C7B  C5B  C1B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  O2M  C3B
CONECT      O2M    2 C4B  C2M
CONECT      C2M    4 O2M H2M1 H2M2 H2M3
CONECT      C3B    3 C4B  C2B  H3B
CONECT      C1B    3 C6B  C2B  H1B
CONECT      C2B    3 C3B  C1B  O1M
CONECT      O1M    2 C2B  C1M
CONECT      C1M    4 O1M H1M1 H1M2 H1M3
CONECT      O5'    2 C5' HO5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H1'    1 C1'
CONECT      H8A    1 C8A
CONECT      H6A    1 N6A
CONECT      H2A    1 C2A
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5B    1 C5B
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3B    1 C3B
CONECT      H1B    1 C1B
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     HO5'    1 O5'
END   
HET    TND             73
HETNAM     TND N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAM
HETNAM   2 TND IDO]-2'-DEOXY-ADENOSINE
FORMUL      TND    C29 H32 N6 O6

RESIDUE   TNE     23
CONECT      C1     4 C2   C7   N8   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     3 C2   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   N8   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C1   C6   H71  H72
CONECT      N8     3 C1   C5   C9
CONECT      C9     4 N8   H91  H92  H93
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    TNE             23
HETSYN     TNE TROPINONE
HETNAM     TNE 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE
FORMUL      TNE    C8 H13 N1 O1

RESIDUE   TNF     19
CONECT      C1     3 C2   O1   C6
CONECT      C2     3 C1   C3   N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      N2     3 C2   O21  O22
CONECT      O1     2 C1   H1
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      O41    1 N4
CONECT      C6     3 C1   C5   N6
CONECT      C5     3 C4   C6   H5
CONECT      O42    1 N4
CONECT      N6     3 C6   O61  O62
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT      H3     1 C3
CONECT      H1     1 O1
CONECT      H5     1 C5
END   
HET    TNF             19
HETSYN     TNF 2,4,6-TRINITROPHENOL
HETNAM     TNF PICRIC ACID
FORMUL      TNF    C6 H3 N3 O7

RESIDUE   TNG     20
CONECT      O9     1 N3
CONECT      N3     3 O9   O8   O7
CONECT      O8     1 N3
CONECT      O7     2 N3   C3
CONECT      C3     4 O7   C2   H1   H2
CONECT      C2     4 C3   O4   C1   H3
CONECT      O4     2 C2   N2
CONECT      N2     3 O4   O6   O5
CONECT      O6     1 N2
CONECT      O5     1 N2
CONECT      C1     4 C2   O3   H4   H5
CONECT      O3     2 C1   N1
CONECT      N1     3 O3   O2   O1
CONECT      O2     1 N1
CONECT      O1     1 N1
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C1
CONECT      H5     1 C1
END   
HET    TNG             20
HETSYN     TNG nitroglycerin
HETNAM     TNG propane-1,2,3-triyl trinitrate
FORMUL      TNG    C3 H5 N3 O9

RESIDUE   TNK     51
CONECT      C1     3 C2   C6   C13
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N8   C12  C13
CONECT      N8     3 C7   C9   C17
CONECT      C9     3 N8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  HN1
CONECT      C11    3 N10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C7   C11  C14
CONECT      C13    4 C1   C7  H131 H132
CONECT      C14    4 C12  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 N8   O17 H171 H172
CONECT      O17    2 C17  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    TNK             51
HETNAM     TNK 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
FORMUL      TNK    C22 H24 N2 O3

RESIDUE   TNL     21
CONECT      C1     3 C7   C2   C6
CONECT      C7     4 C1  H7C1 H7C2 H7C3
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   O21  O22
CONECT      O21    1 N2
CONECT      O22    1 N2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N4   C5
CONECT      N4     3 C4   O41  O42
CONECT      O41    1 N4
CONECT      O42    1 N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N6
CONECT      N6     3 C6   O61  O62
CONECT      O61    1 N6
CONECT      O62    1 N6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H3     1 C3
CONECT      H5     1 C5
END   
HET    TNL             21
HETSYN     TNL TNT
HETNAM     TNL 2,4,6-TRINITROTOLUENE
FORMUL      TNL    C7 H5 N3 O6

RESIDUE   TNM     38
CONECT      PA     4 O1A  O2A  O3A  C9'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB  HO3B
CONECT      C9'    4 PA   O9'  H9' H9'A
CONECT      O9'    2 C9'  C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      C7'    4 O9'  C8'  C6'  H7'
CONECT      C6'    4 C7'  N9   H6' H6'A
CONECT      N9     3 C6'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   HN6 HN6A
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO3B    1 O3B
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
END   
HET    TNM             38
HETSYN     TNM Tenofovir-monophosphate, PMPA-monophosphate
HETNAM     TNM [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosph
HETNAM   2 TNM onooxy-phosphinic acid
FORMUL      TNM    C9 H15 N5 O7 P2

RESIDUE   TNP     38
CONECT      N1     2 C2   C12
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   C15
CONECT      C4     3 C3   C13  H4
CONECT      C5     3 C6   C13  C16
CONECT      C6     3 C5   C14  C17
CONECT      C7     3 C8   C14  H7
CONECT      C8     3 C7   C9   C18
CONECT      C9     3 C8   N10  H9
CONECT      N10    3 C9   C11  C19
CONECT      C11    3 N10  C12  C14
CONECT      C12    3 N1   C11  C13
CONECT      C13    3 C4   C5   C12
CONECT      C14    3 C6   C7   C11
CONECT      C15    4 C3  H151 H152 H153
CONECT      C16    4 C5  H161 H162 H163
CONECT      C17    4 C6  H171 H172 H173
CONECT      C18    4 C8  H181 H182 H183
CONECT      C19    4 N10 H191 H192 H193
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TNP             38
HETNAM     TNP 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
FORMUL      TNP    C17 H19 N2 1+

RESIDUE   TNR     41
CONECT      OXT    2 C    HB
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HCA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   O1   HB2  HB3
CONECT      O1     2 CB   C1
CONECT      C1     4 O1   C2   O5   HC1
CONECT      C2     4 C1   N2   C3   HC2
CONECT      N2     3 C2   C7   HN2
CONECT      C7     3 N2   C8   O7
CONECT      C8     4 C7  HC81 HC82 HC83
CONECT      O7     1 C7
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O6     2 C6   HO6
CONECT      HB     1 OXT
CONECT      HCA    1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HN2    1 N2
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO6    1 O6
END   
HET    TNR             41
HETNAM     TNR O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERI
HETNAM   2 TNR NE
FORMUL      TNR    C11 H20 N2 O8

RESIDUE   TNS     48
CONECT      O22    1 C20
CONECT      C20    3 O22  O21  C19
CONECT      O21    2 C20 HO21
CONECT      C19    4 C20  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  N15 H161 H162
CONECT      N15    3 C16  C23  C14
CONECT      C23    4 N15 H231 H232 H233
CONECT      C14    3 N15  C13  C9
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C9     3 C14  C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C8
CONECT      C8     3 C11  C7   H8
CONECT      C7     3 C8   C3   H7
CONECT      C3     3 C7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   N24
CONECT      C1     3 C2   C6   H1
CONECT      N24    3 C6   O26  O25
CONECT      O26    1 N24
CONECT      O25    1 N24
CONECT     HO21    1 O21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 C1
END   
HET    TNS             48
HETSYN     TNS 5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]
HETSYN   2 TNS PENTANOIC ACID
HETNAM     TNS N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANO
HETNAM   2 TNS IC ACID
FORMUL      TNS    C20 H22 N2 O4

RESIDUE   TNT     43
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C4   N1   N2
CONECT      N1     2 C7   HN1
CONECT      N2     3 C7   HN2  HN3
CONECT      C1'    3 C2'  C6'  O1'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  C7'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C7'    3 C4'  N1'  N2'
CONECT      N1'    2 C7' HN'1
CONECT      N2'    3 C7' HN'2 HN'3
CONECT      CA     4 O1   CB   HA1  HA2
CONECT      O1     2 C1   CA
CONECT      CB     4 CA   CA'  HB1  HB2
CONECT      CA'    4 CB   O1' HA'1 HA'2
CONECT      O1'    2 C1'  CA'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HN3    1 N2
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     HN'1    1 N1'
CONECT     HN'2    1 N2'
CONECT     HN'3    1 N2'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
END   
HET    TNT             43
HETNAM     TNT 1,3-BIS(AMIDINOPHENOXY)PROPANE
FORMUL      TNT    C17 H20 N4 O2

RESIDUE   TNV     43
CONECT      PA     4 O1A  O2A  O3A  C9'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   H2G
CONECT      O3G    2 PG   H3G
CONECT      C9'    4 PA   O9' H9'1 H9'2
CONECT      O9'    2 C9'  C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C7'    4 O9'  C8'  C6'  H7'
CONECT      C6'    4 C7'  N9  H6'1 H6'2
CONECT      N9     3 C6'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
xxCONECT      H2G    1 O2G
xxCONECT      H3G    1 O3G
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H7'    1 C7'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H8     1 C8
END   
HET    TNV             43
HETSYN     TNV TENOFOVIR-DIPHOSPHATE
HETNAM     TNV [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHO
HETNAM   2 TNV SPHATE
FORMUL      TNV    C9 H16 N5 O10 P3

RESIDUE   TNY     44
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      C1     4 C2   O5   OG1  H1
CONECT      C2     4 C1   N2   C3   H9
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 C1   CB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      H9     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    TNY             44
HETNAM     TNY (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydr
HETNAM   2 TNY oxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-am
HETNAM   3 TNY inobutanoic acid (non-preferred name)
FORMUL      TNY    C12 H22 N2 O8

RESIDUE   TO1     34
CONECT      C      4 N    O    C9   H
CONECT      N      3 C    C2   C7
CONECT      O      2 C    C11
CONECT      C2     3 N    N2   C5
CONECT      N2     2 C2   C3
CONECT      O2     2 C9   HO2
CONECT      C3     3 N2   N3   H3
CONECT      N3     2 C3   C4
CONECT      O3     2 C10  HO3
CONECT      C4     3 N3   C5   N5
CONECT      N4     1 C8
CONECT      O4     2 C12  HO4
CONECT      C5     3 C2   C4   C6
CONECT      N5     3 C4   HN5 HN5A
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 N    C6   H7
CONECT      C8     2 N4   C6
CONECT      C9     4 C    O2   C10  H9
CONECT      C10    4 O3   C9   C11  H10
CONECT      C11    4 O    C10  C12  H11
CONECT      C12    4 O4   C11  H12 H12A
CONECT      H      1 C
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
END   
HET    TO1             34
HETSYN     TO1 TOYOCAMYCIN
HETNAM     TO1 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrim
HETNAM   2 TO1 idine-5-carbonitrile
FORMUL      TO1    C12 H13 N5 O4

RESIDUE   TO2     46
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      CAB    4 OAO  HAB HABA HABB
CONECT      CAC    4 OAP  HAC HACA HACB
CONECT      OAD    2 CAM HOAD
CONECT      OAE    2 CAW HOAE
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAV  HAI
CONECT      CAJ    3 CAK  CAR  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAR  CAU  HAL
CONECT      CAM    4 OAD  CAX  HAM HAMA
CONECT      OAN    2 CAA  CAS
CONECT      OAO    2 CAB  CAT
CONECT      OAP    2 CAC  CAU
CONECT      OAQ    2 CAV  CAX
CONECT      CAR    3 CAJ  CAL  CAW
CONECT      CAS    3 CAH  OAN  CAV
CONECT      CAT    3 CAK  OAO  CAU
CONECT      CAU    3 CAL  OAP  CAT
CONECT      CAV    3 CAI  OAQ  CAS
CONECT      CAW    4 OAE  CAR  CAX  HAW
CONECT      CAX    4 CAM  OAQ  CAW  HAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    TO2             46
HETNAM     TO2 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)pro
HETNAM   2 TO2 pane-1,3-diol
FORMUL      TO2    C18 H22 O6

RESIDUE   TOA     26
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    TOA             26
HETNAM     TOA 3-DEOXY-3-AMINO GLUCOSE
FORMUL      TOA    C6 H14 N1 O5 1+

RESIDUE   TOB     26
CONECT      C1     4 C2   C6   N1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C1   C5   O6   H6
CONECT      N1     4 C1  HN11 HN12 HN13
CONECT      N3     4 C3  HN31 HN32 HN33
CONECT      O5     2 C5   HO5
CONECT      O6     2 C6   HO6
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN13    1 N1
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT     HN33    1 N3
CONECT      HO5    1 O5
CONECT      HO6    1 O6
END   
HET    TOB             26
HETNAM     TOB 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
FORMUL      TOB    C6 H16 N2 O2 2+

RESIDUE   TOC     27
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   N2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   N6   H61  H62
CONECT      N2     4 C2  HN21 HN22 HN23
CONECT      N6     4 C6  HN61 HN62 HN63
CONECT      O1     2 C1   HO1
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     HN23    1 N2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HN63    1 N6
CONECT      HO1    1 O1
CONECT      HO4    1 O4
END   
HET    TOC             27
HETNAM     TOC 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE
FORMUL      TOC    C6 H16 N2 O3 2+

RESIDUE   TOE     27
CONECT      O2'    2 CA'  H1
CONECT      CA'    4 O2'  CB'  H2   H3
CONECT      CB'    4 CA'  OC'  H4   H5
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC'  CE'  H6   H7
CONECT      CE'    4 CD'  OF'  H8   H9
CONECT      OF'    2 CE'  CG'
CONECT      CG'    4 OF'  CH'  H10  H11
CONECT      CH'    4 CG'  OI'  H12  H13
CONECT      OI'    2 CH'  CK'
CONECT      CK'    4 OI'  H14  H15  H16
CONECT      H1     1 O2'
CONECT      H2     1 CA'
CONECT      H3     1 CA'
CONECT      H4     1 CB'
CONECT      H5     1 CB'
CONECT      H6     1 CD'
CONECT      H7     1 CD'
CONECT      H8     1 CE'
CONECT      H9     1 CE'
CONECT      H10    1 CG'
CONECT      H11    1 CG'
CONECT      H12    1 CH'
CONECT      H13    1 CH'
CONECT      H14    1 CK'
CONECT      H15    1 CK'
CONECT      H16    1 CK'
END   
HET    TOE             27
HETNAM     TOE 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
FORMUL      TOE    C7 H16 O4

RESIDUE   TOF     21
CONECT      C1     3 O1   C2   N10
CONECT      O1     1 C1
CONECT      C2     3 C1   N3   C7
CONECT      O2     1 C9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H4
CONECT      N5     2 C4   N6
CONECT      N6     3 N5   C7   C11
CONECT      C7     3 C2   N6   N8
CONECT      N8     2 C7   C9
CONECT      C9     3 O2   N8   N10
CONECT      N10    3 C1   C9   C12
CONECT      C11    4 N6   H11 H11A H11B
CONECT      C12    4 N10  H12 H12A H12B
CONECT      H4     1 C4
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    TOF             21
HETSYN     TOF Toxoflavin
HETNAM     TOF 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-d
HETNAM   2 TOF ione
FORMUL      TOF    C7 H7 N5 O2

RESIDUE   TOH     22
CONECT      O8     1 C9
CONECT      C9     3 O8   C10  C8
CONECT      C10    3 C9   O11  O10
CONECT      O11    2 C10 HO11
CONECT      O10    1 C10
CONECT      C8     3 C9   C7   H81
CONECT      C7     3 C8   C1   H71
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O2
CONECT      O2     2 C2   HO2
CONECT     HO11    1 O11
CONECT      H81    1 C8
CONECT      H71    1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
END   
HET    TOH             22
HETNAM     TOH (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOH    C10 H8 O4

RESIDUE   TOK     61
CONECT      C1     4 C2   C10  H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  N48
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C10  H19 H19A H19B
CONECT      N48    3 C17  C49  C52
CONECT      C49    3 N48  C50  C53
CONECT      C50    3 C49  N51  C56
CONECT      N51    2 C50  C52
CONECT      C52    3 N48  N51  H52
CONECT      C53    3 C49  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C54  C56  H55
CONECT      C56    3 C50  C55  H56
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H15A    1 C15
END   
HET    TOK             61
HETNAM     TOK (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-
HETNAM   2 TOK dien-3-ol
FORMUL      TOK    C26 H32 N2 O1

RESIDUE   TOL     38
CONECT      C1     4 F1   F2   F3   C2
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      C2     3 C1   C3   C12
CONECT      C3     3 C2   O1   C5
CONECT      O1     2 C3   C4
CONECT      C4     4 O1   H41  H42  H43
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C2   C7   C11
CONECT      C13    3 C8   S1   N1
CONECT      S1     1 C13
CONECT      N1     3 C13  C14  C15
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1   C16 H151 H152
CONECT      C16    3 C15  O2   O3
CONECT      O2     1 C16
CONECT      O3     2 C16  HO3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HO3    1 O3
END   
HET    TOL             38
HETNAM     TOL TOLRESTAT
FORMUL      TOL    C16 H14 F3 N1 O3 S1

RESIDUE   TOM     25
CONECT      O8     1 C9
CONECT      C9     3 O8   C10  C8
CONECT      C10    3 C9   O11  O10
CONECT      O11    2 C10 HO11
CONECT      O10    1 C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C1   H7
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   O2
CONECT      O2     2 C2   C11
CONECT      C11    4 O2  H111 H112 H113
CONECT     HO11    1 O11
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    TOM             25
HETNAM     TOM 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
FORMUL      TOM    C11 H10 O4

RESIDUE   TON     51
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O1   C16
CONECT      O1     2 C15  C1
CONECT      C1     4 O1   C2   H11  H12
CONECT      C2     4 C1   O2   H21  H22
CONECT      O2     2 C2   C3
CONECT      C3     4 O2   C4   H31  H32
CONECT      C4     4 C3   O3   H41  H42
CONECT      O3     2 C4   HO3
CONECT      C16    3 C15  C17 H162
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  C5
CONECT      C5     4 C18  C8   C7   C6
CONECT      C8     4 C5   H81  H82  H83
CONECT      C7     4 C5   H71  H72  H73
CONECT      C6     4 C5   C9   H61  H62
CONECT      C9     4 C6   C12  C11  C10
CONECT      C12    4 C9  H121 H122 H123
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9  H101 H102 H103
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO3    1 O3
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    TON             51
HETNAM     TON 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANO
HETNAM   2 TON L
FORMUL      TON    C18 H30 O3

RESIDUE   TOP     39
CONECT      C1     3 N2   C8   H1
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N5
CONECT      N4     3 C3  HN41 HN42
CONECT      N5     2 C3   C6
CONECT      C6     3 N5   N7   C8
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     3 C1   C6   C9
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  O13  C15
CONECT      O13    2 C12  C14
CONECT      C14    4 O13 H141 H142 H143
CONECT      C15    3 C12  O16  C18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16 H171 H172 H173
CONECT      C18    3 C15  O19  C21
CONECT      O19    2 C18  C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C21    3 C10  C18  H21
CONECT      H1     1 C1
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
END   
HET    TOP             39
HETNAM     TOP TRIMETHOPRIM
FORMUL      TOP    C14 H18 N4 O3

RESIDUE   TOQ     29
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      O6     2 CH2  HO6
CONECT      O7     2 CZ2  HO7
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2 HNE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CH2    3 O6   CZ2  CZ3
CONECT      CZ2    3 O7   CE2  CH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO6    1 O6
CONECT      HO7    1 O7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT     HNE1    1 NE1
CONECT      HXT    1 OXT
END   
HET    TOQ             29
HETNAM     TOQ 6,7-dihydroxy-L-tryptophan
FORMUL      TOQ    C11 H12 N2 O4

RESIDUE   TOR     43
CONECT      CAT    4 CAU  HAT HATA HATB
CONECT      CAU    4 CAT  CAV  OAR  OAQ
CONECT      CAV    4 CAU  HAV HAVA HAVB
CONECT      OAR    2 CAU  CAL
CONECT      OAQ    2 CAU  CAK
CONECT      CAK    4 OAQ  CAG  CAL  HAK
CONECT      CAG    4 CAK  OAF  CAB  HAG
CONECT      OAF    2 CAG  CAE
CONECT      CAE    4 OAF  CAD  CAJ  OAA
CONECT      CAD    4 CAE  HAD HADA HADB
CONECT      CAJ    4 CAE  HAJ HAJA HAJB
CONECT      OAA    2 CAE  CAB
CONECT      CAB    4 CAG  OAA  CAC  HAB
CONECT      CAC    4 CAB  OAH  HAC HACA
CONECT      OAH    2 CAC  CAL
CONECT      CAL    4 OAR  CAK  OAH  CAM
CONECT      CAM    4 CAL  OAN  HAM HAMA
CONECT      OAN    2 CAM  SAO
CONECT      SAO    4 OAN  OAS  OAI  NAP
CONECT      OAS    1 SAO
CONECT      OAI    1 SAO
CONECT      NAP    3 SAO HNAP HNAA
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HATB    1 CAT
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HAVB    1 CAV
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT     HAJB    1 CAJ
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAP    1 NAP
CONECT     HNAA    1 NAP
END   
HET    TOR             43
HETSYN     TOR topiramate
HETNAM     TOR [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bi
HETNAM   2 TOR s[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamat
HETNAM   3 TOR e
FORMUL      TOR    C12 H21 N1 O8 S1

RESIDUE   TOS     18
CONECT      S      3 O1S  O2S  C1
CONECT      O1S    1 S
CONECT      O2S    2 S   HOS2
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C      4 C4   H1   H2A  H3A
CONECT     HOS2    1 O2S
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
END   
HET    TOS             18
HETNAM     TOS P-SULFINOTOLUENE
FORMUL      TOS    C7 H8 O2 S1

RESIDUE   TOT    115
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C11  H4
CONECT      N5     3 C6   C7   C11
CONECT      C6     4 N5   H61  H62  H63
CONECT      C7     3 N5   C8   S9
CONECT      C8     3 C7   C18  H8
CONECT      S9     2 C7   C10
CONECT      C10    3 C1   S9   C11
CONECT      C11    3 C4   N5   C10
CONECT      C12    3 C13  C17  N21
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C8   C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    3 C12  C20  C22
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    4 C24  C26  C28  C29
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26  C56 H271 H272
CONECT      C28    4 N25 H281 H282 H283
CONECT      C29    4 N25 H291 H292 H293
CONECT      C31    3 C32  C40  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C41  H34
CONECT      N35    3 C36  C37  C41
CONECT      C36    4 N35 H361 H362 H363
CONECT      C37    3 N35  C38  S39
CONECT      C38    3 C37  C48  H38
CONECT      S39    2 C37  C40
CONECT      C40    3 C31  S39  C41
CONECT      C41    3 C34  N35  C40
CONECT      C42    3 C43  C47  N51
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C42  C46  C48
CONECT      C48    3 C38  C47  C49
CONECT      C49    3 C48  C50  H49
CONECT      C50    3 C49  N51  H50
CONECT      N51    3 C42  C50  C52
CONECT      C52    4 N51  C53 H521 H522
CONECT      C53    4 C52  C54 H531 H532
CONECT      C54    4 C53  N55 H541 H542
CONECT      N55    4 C54  C56  C58  C59
CONECT      C56    4 C27  N55 H561 H562
CONECT      C58    4 N55 H581 H582 H583
CONECT      C59    4 N55 H591 H592 H593
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H38    1 C38
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT     H583    1 C58
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H593    1 C59
END   
HET    TOT            115
HETNAM     TOT 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-
HETNAM   2 TOT 4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDE
HETNAM   3 TOT NE)-QUINOLINIUM
FORMUL      TOT    C49 H58 N6 S2 4+

RESIDUE   TOU      8
CONECT      C      3 S    N1   N2
CONECT      S      1 C
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TOU              8
HETNAM     TOU THIOUREA
FORMUL      TOU    C1 H4 N2 S1

RESIDUE   TOX     29
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H7
CONECT      NE1    3 CD1  CE2  O1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE3    3 CD2  CZ3  H8
CONECT      CZ3    3 CE3  CH2  H9
CONECT      CH2    3 CZ3  CZ2  H10
CONECT      CZ2    3 CE2  CH2  H11
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O2     2 O1   H13
CONECT      O1     2 NE1  O2
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CD1
CONECT      H8     1 CE3
CONECT      H9     1 CZ3
CONECT      H10    1 CH2
CONECT      H11    1 CZ2
CONECT      H13    1 O2
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    TOX             29
HETNAM     TOX 1-hydroperoxy-L-tryptophan
FORMUL      TOX    C11 H12 N2 O4

RESIDUE   TOY     69
CONECT      C11    4 O11  C21  O51  H11
CONECT      O11    2 C11  C42
CONECT      C21    4 C11  N21  C31  H21
CONECT      N21    3 C21 HN21 HN22
CONECT      C31    4 C21  C41 H311 H312
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 H41O
CONECT      C51    4 C41  O51  C61  H51
CONECT      O51    2 C11  C51
CONECT      C61    4 C51  N61 H611 H612
CONECT      N61    3 C61 HN61 HN62
CONECT      C12    4 N12  C22  C62  H12
CONECT      N12    3 C12 HN11 HN12
CONECT      C22    4 C12  C32 H221 H222
CONECT      C32    4 C22  N32  C42  H32
CONECT      N32    3 C32  HN1  HN2
CONECT      C42    4 O11  C32  C52  H42
CONECT      C52    4 C42  O52  C62  H52
CONECT      O52    2 C52 H52O
CONECT      C62    4 C12  C52  O62  H62
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  C23  O53  H13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 H23O
CONECT      C33    4 C23  N33  C43  H33
CONECT      N33    3 C33 HN31 HN32
CONECT      C43    4 C33  O43  C53  H43
CONECT      O43    2 C43 H43O
CONECT      C53    4 C43  O53  C63  H53
CONECT      O53    2 C13  C53
CONECT      C63    4 C53  O63 H631 H632
CONECT      O63    2 C63 H63O
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HN21    1 N21
CONECT     HN22    1 N21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H41    1 C41
CONECT     H41O    1 O41
CONECT      H51    1 C51
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     HN61    1 N61
CONECT     HN62    1 N61
CONECT      H12    1 C12
CONECT     HN11    1 N12
CONECT     HN12    1 N12
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H32    1 C32
CONECT      HN1    1 N32
CONECT      HN2    1 N32
CONECT      H42    1 C42
CONECT      H52    1 C52
CONECT     H52O    1 O52
CONECT      H62    1 C62
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     H23O    1 O23
CONECT      H33    1 C33
CONECT     HN31    1 N33
CONECT     HN32    1 N33
CONECT      H43    1 C43
CONECT     H43O    1 O43
CONECT      H53    1 C53
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H63O    1 O63
END   
HET    TOY             69
HETSYN     TOY 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDRO
HETSYN   2 TOY XY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6
HETSYN   3 TOY -HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
HETNAM     TOY TOBRAMYCIN
FORMUL      TOY    C18 H37 N5 O9

RESIDUE   TP0     44
CONECT      N1     3 C14  C19  C20
CONECT      C3     3 C6   C7   C8
CONECT      C4     3 C6   C10  C21
CONECT      C5     3 C7   C11  C22
CONECT      C6     3 C3   C4   C12
CONECT      C7     3 C3   C5   C13
CONECT      C8     3 C3   C29  H8
CONECT      C10    3 C4   C15  H10
CONECT      C11    3 C5   C16  H11
CONECT      C12    3 C6   C17  H12
CONECT      C13    3 C7   C18  H13
CONECT      C14    4 N1   C29  H14 H14A
CONECT      C15    3 C10  C17  H15
CONECT      C16    3 C11  C18  H16
CONECT      C17    3 C12  C15  H17
CONECT      C18    3 C13  C16  H18
CONECT      C19    4 N1   H19 H19A H19B
CONECT      C20    4 N1   H20 H20A H20B
CONECT      C21    4 C4   C22  H21 H21A
CONECT      C22    4 C5   C21  H22 H22A
CONECT      C29    4 C8   C14  H29 H29A
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    TP0             44
HETSYN     TP0 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N
HETSYN   2 TP0 ,N-dimethylpropan-1-amine
HETNAM     TP0 Amitriptyline
FORMUL      TP0    C20 H23 N1

RESIDUE   TP1     39
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    3 C2'  C1'  H1'
CONECT      C1'    4 N1' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H1'3    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    TP1             39
HETNAM     TP1 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TP1    C12 H18 N4 O5

RESIDUE   TP2     41
CONECT      S1     2 C2   HS1
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     4 C2   N4  HC31 HC32
CONECT      N4     3 C3   C5  HN41
CONECT      C5     3 N4   C6   O21
CONECT      C6     4 C5   N7   C20 HC61
CONECT      N7     3 C6   S8   C18
CONECT      S8     4 N7   C9   O16  O17
CONECT      C9     3 S8   C10  C14
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C9   C13 H141
CONECT      C15    4 C12 H151 H152 H153
CONECT      O16    1 S8
CONECT      O17    1 S8
CONECT      C18    4 N7   C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C6   C19 H201 H202
CONECT      O21    1 C5
CONECT      HS1    1 S1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HN41    1 N4
CONECT     HC61    1 C6
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    TP2             41
HETNAM     TP2 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
FORMUL      TP2    C14 H20 N2 O3 S2

RESIDUE   TP3     49
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   S9
CONECT      C4     4 N3   C5   C6  HC41
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C6     3 C4   O7   O8
CONECT      O7     1 C6
CONECT      O8     2 C6  HO81
CONECT      S9     4 N3   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C10  C16 H171
CONECT      C18    3 C15  N19  O24
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C25 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O28  O29
CONECT      O24    1 C18
CONECT      C25    3 C20  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 H271
CONECT      O28    2 C23 H281
CONECT      O29    1 C23
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HO81    1 O8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 N19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H271    1 O27
CONECT     H281    1 O28
END   
HET    TP3             49
HETSYN     TP3 SP-722
HETNAM     TP3 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE
FORMUL      TP3    C17 H20 N2 O9 S1

RESIDUE   TP4     59
CONECT      C1     4 C2   C5  HC11 HC12
CONECT      C2     4 C1   N3  HC21 HC22
CONECT      N3     3 C2   C4   S9
CONECT      C4     4 N3   C5   C6  HC41
CONECT      C5     4 C1   C4  HC51 HC52
CONECT      C6     3 C4   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C30 HN81
CONECT      S9     4 N3   C10  O11  O12
CONECT      C10    3 S9   C13  C17
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      C13    3 C10  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C10  C16 H171
CONECT      C18    3 C15  N19  O24
CONECT      N19    3 C18  C20 H191
CONECT      C20    4 N19  C21  C25 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  O28  O29
CONECT      O24    1 C18
CONECT      C25    3 C20  O26  O27
CONECT      O26    1 C25
CONECT      O27    2 C25 H271
CONECT      O28    2 C23 H281
CONECT      O29    1 C23
CONECT      C30    4 N8   C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    3 C31  O33  O34
CONECT      O33    2 C32 H331
CONECT      O34    1 C32
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC41    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HN81    1 N8
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H191    1 N19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H271    1 O27
CONECT     H281    1 O28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 O33
END   
HET    TP4             59
HETSYN     TP4 SP-876
HETNAM     TP4 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROL
HETNAM   2 TP4 INYL]-3-AMINO-PROPANOIC ACID
FORMUL      TP4    C20 H25 N3 O10 S1

RESIDUE   TP5     14
CONECT      C4     3 S1   C1   HC4
CONECT      S1     2 C4   C5
CONECT      C5     3 S1   C3   HC5
CONECT      C3     3 C5   C1   HC3
CONECT      C1     3 C4   C3   C2
CONECT      C2     3 C1   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     2 C2   HN1
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC3    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    TP5             14
HETNAM     TP5 THIOPHENE-3-CARBOXIMIDAMIDE
FORMUL      TP5    C5 H6 N2 S1

RESIDUE   TP6     56
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O3P  O1P  O27
CONECT      O3P    2 P    H3P
CONECT      O1P    1 P
CONECT      O27    2 P    C19
CONECT      C19    4 O27  C18 H191 H192
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  HA
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HA     1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    TP6             56
HETNAM     TP6 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 
HETNAM   2 TP6 1-PHOSPHATE
FORMUL      TP6    C15 H25 N4 O11 P1

RESIDUE   TP7     45
CONECT      N      3 CA   C1   HN
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 P    CB
CONECT      CB     4 O4P  CA   CG   HB
CONECT      C      3 O    OXT  CA
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CA     4 N    CB   C    HA
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      O1     2 C1   HO1
CONECT      C1     4 N    O1   C2   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   S7   H71  H72
CONECT      S7     2 C7   HS7
CONECT      HN     1 N
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HB     1 CB
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HS7    1 S7
END   
HET    TP7             45
HETNAM     TP7 PHOSPHORIC ACID N-(1-HYDROXY-7-MERCAPTO-HEPTYL)THREONIN
HETNAM   2 TP7 E ESTER
FORMUL      TP7    C11 H24 N1 O7 P1 S1

RESIDUE   TP8     56
CONECT      C8     3 C2   C9   O8
CONECT      C5     3 C4   C6   S1
CONECT      C4     3 C5   N3   CM4
CONECT      N3     3 C4   C2   C7,
CONECT      C2     3 C8   N3   S1
CONECT      C6     4 C5   C7   H61  H62
CONECT      O3C    1 PC
CONECT      PC     4 O3C  O1C  O2C  O10
CONECT      O1C    1 PC
CONECT      O2C    2 PC   H2C
CONECT      O10    2 PC   C10
CONECT      C10    4 O10  C9  H101 H102
CONECT      C9     3 C8   C10  H9
CONECT      O8     2 C8   HO8
CONECT      C7,    4 N3   C5, H7,1 H7,2
CONECT      C5,    4 C7,  C4,  C6,  H5,
CONECT      C4,    3 C5,  N4,  N3,
CONECT      N4,    2 C4,  H4,
CONECT      N3,    2 C4,  C2,
CONECT      C2,    3 N3,  CM2  N1,
CONECT      CM2    4 C2, HM21 HM22 HM23
CONECT      N1,    2 C2,  C6,
CONECT      C6,    3 C5,  N1,  H6,
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      S1     2 C5   C2
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O2B  O3B  O1B
CONECT      O2B    1 PB
CONECT      O3B    1 PB
CONECT      O1B    2 PB   H1B
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
xxCONECT      H2C    1 O2C
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT      H1B    1 O1B
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT     H7,1    1 C7,
CONECT     H7,2    1 C7,
CONECT      H5,    1 C5,
CONECT      H6,    1 C6,
CONECT      H4,    1 N4,
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
END   
HET    TP8             56
HETSYN     TP8 PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
HETNAM     TP8 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1
HETNAM   2 TP8 Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4
HETNAM   3 TP8 -IMINO-2-METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-MET
HETNAM   4 TP8 HYL-1,3-THIAZOL-3-IUM
FORMUL      TP8    C15 H21 N4 O12 P3 S1 2-

RESIDUE   TP9     43
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      S1     2 C5   HS1
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    1 PB
xxCONECT      H1B    1 O1B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HS1    1 S1
CONECT      HN3    1 N3
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H6'    1 C6'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    TP9             43
HETNAM     TP9 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-
HETNAM   2 TP9 3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
FORMUL      TP9    C11 H18 N4 O7 P2 S1 2-

RESIDUE   TPA     22
CONECT      C1     4 C2   C3   N    H1
CONECT      C2     4 C1   C3   C1'  H2
CONECT      C3     4 C1   C2   H31  H32
CONECT      C1'    3 C2   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N      4 C1   HN1  HN2  HN3
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
END   
HET    TPA             22
HETNAM     TPA TRANS-2-PHENYLCYCLOPROPYLAMINE
FORMUL      TPA    C9 H12 N1 1+

RESIDUE   TPB     44
CONECT      C1     3 N7   C2   C6
CONECT      N7     3 C1   C8   HN7
CONECT      C2     3 C1   C21  C3
CONECT      C21    4 C2  H211 H212 H213
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C41
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C61
CONECT      C61    4 C6  H611 H612 H613
CONECT      C8     3 N7   N1   C7
CONECT      N1     2 C8   C9
CONECT      C9     3 N1   N5   N3
CONECT      N5     3 C9   C11  HN5
CONECT      N3     2 C9   C10
CONECT      C10    3 N3   C7   H10
CONECT      C7     3 C8   C10  H7
CONECT      C11    3 N5   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    2 C14  N6
CONECT      N6     1 C17
CONECT      C41    4 C4  H411 H412 H413
CONECT      HN7    1 N7
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT      HN5    1 N5
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    TPB             44
HETNAM     TPB 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]
HETNAM   2 TPB -BENZONITRILE
FORMUL      TPB    C20 H19 N5

RESIDUE   TPC     34
CONECT      S5'    2 C5'  P
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C5'    4 S5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H1
CONECT      O3'    2 C3'  H3'
CONECT      P      4 S5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      OP3    2 P   HO3P
CONECT      H6     1 C6
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT      H5     1 C5
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
xxCONECT     HO2P    1 OP2
xxCONECT     HO3P    1 OP3
END   
HET    TPC             34
HETNAM     TPC 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID
FORMUL      TPC    C9 H14 N3 O6 P1 S1

RESIDUE   TPD     29
CONECT      C3     3 S1   C4   S2
CONECT      C9     4 C10  N8   H91  H92
CONECT      C10    3 C9   C11  S14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  S14  H13
CONECT      O1A    1 S1
CONECT      O2A    1 S1
CONECT      N21    3 S1  HNL1 HNL2
CONECT      S1     4 C3   O1A  O2A  N21
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   S2   S7
CONECT      S2     2 C3   C6
CONECT      S7     4 C6   O3B  O4B  N8
CONECT      O3B    1 S7
CONECT      O4B    1 S7
CONECT      N8     3 C9   S7   HN8
CONECT      S14    2 C10  C13
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HNL1    1 N21
CONECT     HNL2    1 N21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
END   
HET    TPD             29
HETNAM     TPD N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE
FORMUL      TPD    C9 H10 N2 O4 S4

RESIDUE   TPE     56
CONECT      C1B    3 C2B  C6B  O3B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HPA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HPB2
CONECT      O3B    2 C1B  PB
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CR
CONECT      CR     3 O3'  OR   CHR
CONECT      OR     1 CR
CONECT      CHR    4 CR  HHR3 HHR2 HHR1
CONECT      C2'    4 C3'  C1' H2'2 H2'1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M3 H5M2 H5M1
CONECT      C6     3 N1   C5   H6
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
xxCONECT     HPA2    1 O2A
xxCONECT     HPB2    1 O2B
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HHR3    1 CHR
CONECT     HHR2    1 CHR
CONECT     HHR1    1 CHR
CONECT     H2'2    1 C2'
CONECT     H2'1    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H5M3    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M1    1 C5M
CONECT      H6     1 C6
END   
HET    TPE             56
HETNAM     TPE 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
FORMUL      TPE    C18 H22 N2 O12 P2

RESIDUE   TPF     34
CONECT      O      2 C1   HO
CONECT      C1     4 O    C2   C5   C8
CONECT      C2     4 C1   N1  HC21 HC22
CONECT      C5     4 C1   N4  HC51 HC52
CONECT      C8     3 C1   C9   C13
CONECT      N1     3 C2   C3   N3
CONECT      C3     3 N1   N2   HC3
CONECT      N3     2 N1   C4
CONECT      N2     2 C3   C4
CONECT      C4     3 N3   N2   HC4
CONECT      N4     3 C5   C6   N6
CONECT      C6     3 N4   N5   HC6
CONECT      N6     2 N4   C7
CONECT      N5     2 C6   C7
CONECT      C7     3 N6   N5   HC7
CONECT      C9     3 C8   C10  HC9
CONECT      C13    3 C8   C12  F2
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  F1   C12
CONECT      F1     1 C11
CONECT      C12    3 C13  C11  H12
CONECT      F2     1 C13
CONECT      HO     1 O
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT      HC7    1 C7
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
END   
HET    TPF             34
HETSYN     TPF FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4
HETSYN   2 TPF -TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZ
HETSYN   3 TPF OR; TRIFLUCAN; BIOZOLENE
HETNAM     TPF 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PRO
HETNAM   2 TPF PAN-2-OL
FORMUL      TPF    C13 H12 F2 N6 O1

RESIDUE   TPG     89
CONECT      OBB    1 CBF
CONECT      CBF    3 OBB  NBE  CBG
CONECT      NBE    3 CBF  CBM  HBE
CONECT      CBM    3 NBE  NBV  NBN
CONECT      NBV    3 CBM  CBZ  CBW
CONECT      CBZ    4 NBV HBZ1 HBZ2 HBZ3
CONECT      CBW    4 NBV HBW1 HBW2 HBW3
CONECT      NBN    2 CBM  CBO
CONECT      CBO    3 NBN  CBG  NBP
CONECT      CBG    3 CBF  CBO  NBH
CONECT      NBH    3 CBG  CBC  CBI
CONECT      CBC    4 NBH HBC1 HBC2 HBC3
CONECT      CBI    4 NBH  NBP HBI1 HBI2
CONECT      NBP    3 CBO  CBI  CBQ
CONECT      CBQ    4 NBP  OBR  CBX  HBQ
CONECT      OBR    2 CBQ  CBS
CONECT      CBX    4 CBQ  OCA  CBY  HBX
CONECT      OCA    2 CBX  HCA
CONECT      CBY    4 CBX  OCB  CBS  HBY
CONECT      OCB    2 CBY  HCB
CONECT      CBS    4 OBR  CBY  CBT  HBS
CONECT      CBT    4 CBS  OBU HBT1 HBT2
CONECT      OBU    2 CBT  PBK
CONECT      PBK    4 OBU  OBL  OBJ  OBD
CONECT      OBL    1 PBK
CONECT      OBJ    2 PBK  HBJ
CONECT      OBD    2 PBK  PAZ
CONECT      PAZ    4 OBD  OBA  OAY  OAX
CONECT      OBA    1 PAZ
CONECT      OAY    2 PAZ  HAY
CONECT      OAX    2 PAZ  PAT
CONECT      PAT    4 OAX  OAU  OAS  O5'
CONECT      OAU    1 PAT
CONECT      OAS    2 PAT  HAS
CONECT      O5'    2 PAT  C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      HBE    1 NBE
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBZ3    1 CBZ
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBW3    1 CBW
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      HBQ    1 CBQ
CONECT      HBX    1 CBX
CONECT      HCA    1 OCA
CONECT      HBY    1 CBY
CONECT      HCB    1 OCB
CONECT      HBS    1 CBS
CONECT     HBT1    1 CBT
CONECT     HBT2    1 CBT
xxCONECT      HBJ    1 OBJ
xxCONECT      HAY    1 OAY
xxCONECT      HAS    1 OAS
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    TPG             89
HETNAM     TPG 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
FORMUL      TPG    C23 H35 N10 O18 P3

RESIDUE   TPH     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      4 CA   O1   O2   HC
CONECT      O1     2 C    HO1
CONECT      O2     2 C    HO2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
END   
HET    TPH             25
HETNAM     TPH 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP
FORMUL      TPH    C9 H13 N1 O2

RESIDUE   TPI     46
CONECT      P      4 O1   O2   O3   C1
CONECT      O1     2 P   HO11
CONECT      O2     2 P   HO21
CONECT      O3     1 P
CONECT      C1     4 P    F1   F2   C3
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      C2     3 C3   C10  H21
CONECT      C3     3 C1   C2   C4
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C11  H51
CONECT      C6     3 C7   C11  H61
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  H91
CONECT      C10    3 C2   C9   C11
CONECT      C11    3 C5   C6   C10
CONECT      C12    3 C7   O4   N1
CONECT      O4     1 C12
CONECT      N1     3 C12  C13 HN11
CONECT      C13    4 N1   C14  C15 H131
CONECT      C14    3 C13  N2   O5
CONECT      N2     3 C14 HN21 HN22
CONECT      O5     1 C14
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  O6   O7
CONECT      O6     1 C17
CONECT      O7     2 C17 HO71
xxCONECT     HO11    1 O1
xxCONECT     HO21    1 O2
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H91    1 C9
CONECT     HN11    1 N1
CONECT     H131    1 C13
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HO71    1 O7
END   
HET    TPI             46
HETNAM     TPI 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALE
HETNAM   2 TPI NE-2-CARBONYL]-AMINO}-BUTYRIC ACID
FORMUL      TPI    C17 H17 F2 N2 O7 P1

RESIDUE   TPJ     29
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   C16  N    HD2
CONECT      C16    4 CD   C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      N      3 CA   CD   H
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H      1 N
END   
HET    TPJ             29
HETNAM     TPJ (5R)-5-tert-butyl-L-proline
FORMUL      TPJ    C9 H17 N1 O2

RESIDUE   TPK     22
CONECT      C      4 O    C3   CA   H1
CONECT      O      2 C    HO
CONECT      C3     4 C    O4   H3   H3A
CONECT      O4     2 C3   HO4
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   N    HD2  HD3
CONECT      N      3 CA   CD   H
CONECT      H1     1 C
CONECT      HO     1 O
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO4    1 O4
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      H      1 N
END   
HET    TPK             22
HETNAM     TPK (1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
FORMUL      TPK    C6 H13 N1 O2

RESIDUE   TPL     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB1  C    HA
CONECT      CB1    4 CA   CG   HB1  HB2
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      C      4 CA   OXT  HC1  HC2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB1
CONECT      HB2    1 CB1
CONECT      HD1    1 CD1
CONECT      HE3    1 CE3
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HXT    1 OXT
END   
HET    TPL             28
HETSYN     TPL 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
HETNAM     TPL TRYPTOPHANOL
FORMUL      TPL    C11 H14 N2 O1

RESIDUE   TPM     33
CONECT      C1     3 C2   C6   N1
CONECT      C2     3 C1   C3  HC21
CONECT      C3     3 C2   C4  HC31
CONECT      C5     3 C6   C4  HC51
CONECT      C6     3 C1   C5  HC61
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   N2  HC71 HC72
CONECT      N1     3 C1  HN11 HN12
CONECT      N2     3 C7   C8  HN21
CONECT      C8     3 N2   N3   C9
CONECT      N3     3 C8   C12 HN31
CONECT      C9     4 C8   C10 HC91 HC92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 N3   C11 H121 H122
CONECT     HC21    1 C2
CONECT     HC31    1 C3
CONECT     HC51    1 C5
CONECT     HC61    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN31    1 N3
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
END   
HET    TPM             33
HETNAM     TPM 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
FORMUL      TPM    C12 H18 N3 1+

RESIDUE   TPN     37
CONECT      C8'    4 C7'  N1  H8'1 H8'2
CONECT      C7'    3 C8'  O7'  N4'
CONECT      O7'    1 C7'
CONECT      C5'    4 C'   N4' H5'1 H5'2
CONECT      C'     3 C5'  O1'  OXT
CONECT      O1'    1 C'
CONECT      OXT    2 C'   HXT
CONECT      N4'    3 C7'  C5'  C3'
CONECT      C3'    4 N4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  N1' H2'1 H2'2
CONECT      N1'    4 C2' H1'1 H1'2 H1'3
CONECT      N1     3 C8'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HXT    1 OXT
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'1    1 N1'
CONECT     H1'2    1 N1'
CONECT     H1'3    1 N1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
END   
HET    TPN             37
HETNAM     TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
FORMUL      TPN    C11 H17 N4 O5 1+

RESIDUE   TPO     22
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OG1    2 CB   P
CONECT      P      4 OG1  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
CONECT      HXT    1 OXT
END   
HET    TPO             22
HETSYN     TPO PHOSPHONOTHREONINE
HETNAM     TPO PHOSPHOTHREONINE
FORMUL      TPO    C4 H10 N1 O6 P1

RESIDUE   TPP     45
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' HN41 HN42
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C2   C4
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   PA
CONECT      PA     4 O7   O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN41    1 N4'
CONECT     HN42    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    TPP             45
HETNAM     TPP THIAMINE DIPHOSPHATE
FORMUL      TPP    C12 H19 N4 O7 P2 S1 1+

RESIDUE   TPQ     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   C1   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 CB   C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   O5   C6
CONECT      O5     1 C5
CONECT      C6     3 C1   C5   H6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HXT    1 OXT
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
END   
HET    TPQ             24
HETSYN     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE; 
HETSYN   2 TPQ 2,4,5-TRIHYDROXYPHENYLALANINE QUINONE; TOPA QUINONE
HETNAM     TPQ 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE
FORMUL      TPQ    C9 H9 N1 O5

RESIDUE   TPR     33
CONECT      C1     3 C2   C6   HC1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   S8
CONECT      C6     3 C1   C5   HC6
CONECT      C7     4 C2  HC71 HC72 HC73
CONECT      S8     4 C5   O9   O10  N
CONECT      O9     1 S8
CONECT      O10    1 S8
CONECT      N      3 S8   CD   CA
CONECT      CD     4 N    CG  HCD1 HCD2
CONECT      CG     4 CD   CB  HCG1 HCG2
CONECT      CB     4 CG   CA  HCB1 HCB2
CONECT      CA     4 N    CB   C    HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HC1    1 C1
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HCD1    1 CD
CONECT     HCD2    1 CD
CONECT     HCG1    1 CG
CONECT     HCG2    1 CG
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HXT    1 OXT
END   
HET    TPR             33
HETNAM     TPR TOSYL-D-PROLINE
FORMUL      TPR    C12 H15 N1 O4 S1

RESIDUE   TPS     40
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3     3 C2   C4   C7A
CONECT      C2     3 N3   S1   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 CM2  N1A  N3A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  N4A  C5A
CONECT      N4A    3 C4A H41N H42N
CONECT      C5A    3 C4A  C6A  C7A
CONECT      C6A    3 N1A  C5A  H6A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   HO2
CONECT      O3     2 P1   HO3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H2     1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H41N    1 N4A
CONECT     H42N    1 N4A
CONECT      H6A    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
xxCONECT      HO2    1 O2
xxCONECT      HO3    1 O3
END   
HET    TPS             40
HETNAM     TPS THIAMIN PHOSPHATE
FORMUL      TPS    C12 H18 N4 O4 P1 S1 1+

RESIDUE   TPT     31
CONECT      PT1    4 N1   N2   N3   CL1
CONECT      N1     3 PT1  C1   C5
CONECT      N2     3 PT1  C6   C10
CONECT      N3     3 PT1  C11  C15
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 N2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 N2   C9   C11
CONECT      C11    3 N3   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 N3   C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      CL1    1 PT1
END   
HET    TPT             31
HETNAM     TPT 2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
FORMUL      TPT    C15 H11 Cl1 N3 Pt1 1+

RESIDUE   TPU     44
CONECT      O23    2 P2   H23
CONECT      P2     4 O23  O22  O21  O11
CONECT      O22    2 P2   H22
CONECT      O21    1 P2
CONECT      O11    2 P2   P1
CONECT      P1     4 O11  O12  O13  O5G
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      O5G    2 P1   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   N1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      N1     2 C5   N2
CONECT      N2     2 N1   N3
CONECT      N3     3 C4   N2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H23    1 O23
xxCONECT      H22    1 O22
xxCONECT      H12    1 O12
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TPU             44
HETNAM     TPU 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-
HETNAM   2 TPU 1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TPU    C11 H18 N6 O7 P2

RESIDUE   TPV     75
CONECT      O1     2 C2   C6
CONECT      C2     3 O1   C3   O7
CONECT      C3     3 C2   C4   C20
CONECT      C4     3 C3   C5   O8
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 O1   C5   C9   C12
CONECT      O7     1 C2
CONECT      O8     2 C4  HO81
CONECT      C9     4 C6   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C6   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C20    4 C3   C21  C23 H201
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    3 C20  C24  C29
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C25  C27 H261
CONECT      C27    3 C26  N28  C29
CONECT      N28    3 C27  S30 H281
CONECT      C29    3 C23  C27 H291
CONECT      S30    4 N28  O31  O32  C33
CONECT      O31    1 S30
CONECT      O32    1 S30
CONECT      C33    3 S30  N34  C38
CONECT      N34    2 C33  C35
CONECT      C35    3 N34  C36 H351
CONECT      C36    3 C35  C37  C39
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C33  C37 H381
CONECT      C39    4 C36  F40  F41  F42
CONECT      F40    1 C39
CONECT      F41    1 C39
CONECT      F42    1 C39
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO81    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 N28
CONECT     H291    1 C29
CONECT     H351    1 C35
CONECT     H371    1 C37
CONECT     H381    1 C38
END   
HET    TPV             75
HETSYN     TPV TIPRANAVIR
HETNAM     TPV N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL
HETNAM   2 TPV -5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROM
HETNAM   3 TPV ETHYL)-2-PYRIDINESULFONAMIDE
FORMUL      TPV    C31 H33 F3 N2 O5 S1

RESIDUE   TPW     45
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      C35    4 C5'  C3  H351 H352
CONECT      C2     3 S1   C3   H2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 C5   C4A  C3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    2 P1   H12
CONECT      O13    1 P1
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 C2A  N1'  N3'
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C35  C4'  C6'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C3     3 C35  C2   C4
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H2     1 C2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H12    1 O12
xxCONECT      H21    1 O21
xxCONECT      H23    1 O23
CONECT      H6'    1 C6'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    TPW             45
HETSYN     TPW 3-DEAZA-THDP
HETNAM     TPW 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLT
HETNAM   2 TPW HIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
FORMUL      TPW    C13 H19 N3 O7 P2 S1

RESIDUE   TPX     40
CONECT      C      3 CA   O    H
CONECT      CA     4 C    CB   CD   HA
CONECT      CB     4 CA   CC   CK   HB
CONECT      CC     3 CB   OA   OB
CONECT      CD     4 CA   CE   HD2  HD1
CONECT      CE     4 CD   HE3  HE2  HE1
CONECT      O      1 C
CONECT      OA     2 CC   HOA
CONECT      OB     1 CC
CONECT      CK     4 CB   N    HK2  HK1
CONECT      N      3 CK   S    HN1
CONECT      OC     1 S
CONECT      OD     1 S
CONECT      S      4 N    OC   OD   CF
CONECT      CF     3 S    CG1  CG2
CONECT      CG1    3 CF   CH1  HG1
CONECT      CG2    3 CF   CH2  HG2
CONECT      CH1    3 CG1  CI   HH1
CONECT      CH2    3 CG2  CI   HH2
CONECT      CI     3 CH1  CH2  CJ
CONECT      CJ     4 CI   HJ3  HJ2  HJ1
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HOA    1 OA
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HN1    1 N
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HJ3    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ1    1 CJ
END   
HET    TPX             40
HETNAM     TPX (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}ME
HETNAM   2 TPX THYL)PENTANOIC ACID
FORMUL      TPX    C14 H19 N1 O5 S1

RESIDUE   TPY     39
CONECT      C      3 CA   O    H
CONECT      CA     4 C    CB   CD   HA
CONECT      CB     4 CA   CC   CK   HB
CONECT      CC     3 CB   OA   OB
CONECT      CD     4 CA   CE   HD2  HD1
CONECT      CE     4 CD   HE3  HE2  HE1
CONECT      O      1 C
CONECT      OA     2 CC   HOA
CONECT      OB     1 CC
CONECT      OC     1 S
CONECT      OD     1 S
CONECT      S      4 OC   OD   N    CF
CONECT      N      3 S    CK   HN1
CONECT      CK     4 CB   N    HK2  HK1
CONECT      CF     3 S    CG1  CG2
CONECT      CG1    3 CF   CH1  HG1
CONECT      CG2    3 CF   CH2  HG2
CONECT      CH1    3 CG1  CI   HH1
CONECT      CH2    3 CG2  CI   HH2
CONECT      CI     3 CH1  CH2  NJ
CONECT      NJ     3 CI   OE   OF
CONECT      OE     1 NJ
CONECT      OF     1 NJ
CONECT      H      1 C
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HD2    1 CD
CONECT      HD1    1 CD
CONECT      HE3    1 CE
CONECT      HE2    1 CE
CONECT      HE1    1 CE
CONECT      HOA    1 OA
CONECT      HN1    1 N
CONECT      HK2    1 CK
CONECT      HK1    1 CK
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
END   
HET    TPY             39
HETNAM     TPY (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}MET
HETNAM   2 TPY HYL)PENTANOIC ACID
FORMUL      TPY    C13 H16 N2 O7 S1

RESIDUE   TPZ     37
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   S5   H5   H5A
CONECT      S5     2 C5   HS5
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   O4P  HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P    CB
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HS5    1 S5
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
CONECT     HOXT    1 OXT
END   
HET    TPZ             37
HETNAM     TPZ O-phosphono-N-(5-sulfanylpentanoyl)-L-threonine
FORMUL      TPZ    C9 H18 N1 O7 P1 S1

RESIDUE   TQ1     33
CONECT      C1     3 C2   C5   H1
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C2     3 C1   C3   H2
CONECT      C19    3 C6   C18  H19
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 C7   C19  C3
CONECT      C9     3 C8   C18  C10
CONECT      C18    3 C19  C9   N17
CONECT      C3     3 C2   C6   N4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C9   C11  C20
CONECT      C12    3 C11  N13  N17
CONECT      C15    3 N14  N17  O16
CONECT      C20    4 C10  O21 H201 H202
CONECT      N13    2 C12  N14
CONECT      N4     3 C5   C3   H4
CONECT      N14    3 C15  N13  H14
CONECT      N17    3 C18  C12  C15
CONECT      O16    1 C15
CONECT      O21    2 C20  H21
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H4     1 N4
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H14    1 N14
CONECT      H21    1 O21
END   
HET    TQ1             33
HETNAM     TQ1 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO
HETNAM   2 TQ1 [4,3-A]QUINOLIN-1-ONE
FORMUL      TQ1    C15 H12 N4 O2

RESIDUE   TQ2     55
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    2 C02  C08
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C08  C10  C13
CONECT      C10    3 C03  C09  C12
CONECT      C11    4 C08  H11 H11A H11B
CONECT      C12    3 C10  C15  C19
CONECT      C13    4 C09  O14  C26  H13
CONECT      O14    2 C13  C22
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  C21
CONECT      C19    3 C12  C18  H19
CONECT      C20    4 C17  H20 H20A H20B
CONECT      C21    4 C18  H21 H21A H21B
CONECT      C22    4 O14  C23  C24  C25
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    4 C22  H25 H25A H25B
CONECT      C26    3 C13  O27  O28
CONECT      O27    1 C26
CONECT      O28    2 C26 HO28
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HO28    1 O28
END   
HET    TQ2             55
HETNAM     TQ2 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinoli
HETNAM   2 TQ2 n-3-yl]ethanoic acid
FORMUL      TQ2    C24 H27 N1 O3

RESIDUE   TQ3     31
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    TQ3             31
HETNAM     TQ3 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ3    C14 H12 N4 S1

RESIDUE   TQ4     34
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C25 H321 H322 H323
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    TQ4             34
HETNAM     TQ4 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ4    C15 H14 N4 S1

RESIDUE   TQ5     43
CONECT      C1     3 C2   N6   C8
CONECT      C2     3 C1   C3   C13
CONECT      C3     3 C2   N4   N7
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N14
CONECT      N6     2 C1   C5
CONECT      N7     3 C3  HN71 HN72
CONECT      C8     3 C1   C9   HC8
CONECT      C9     3 C8   C12  HC9
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C2   C12  S20
CONECT      N14    3 C5  H141 H142
CONECT      S20    2 C13  C22
CONECT      C22    3 S20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C32
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C25  C33  C37  C41
CONECT      C33    4 C32 H331 H332 H333
CONECT      C37    4 C32 H371 H372 H373
CONECT      C41    4 C32 H411 H412 H413
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    TQ5             43
HETNAM     TQ5 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
FORMUL      TQ5    C18 H20 N4 S1

RESIDUE   TQ6     44
CONECT      C1     3 N2   C7   N12
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   N11
CONECT      N4     2 C3   C8
CONECT      C5     3 C6   C10  HC5
CONECT      C6     3 C5   C7   S21
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 N4   C7   C9
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C5   C9   H10
CONECT      N11    3 C3  H111 H112
CONECT      N12    3 C1  H121 H122
CONECT      S21    2 C6   C22
CONECT      C22    3 S21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  N34
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C32    4 C33  O37 H321 H322
CONECT      C33    4 C32  N34 H331 H332
CONECT      N34    3 C25  C33  C35
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  O37 H361 H362
CONECT      O37    2 C32  C36
CONECT      HC5    1 C5
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    TQ6             44
HETNAM     TQ6 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAM
HETNAM   2 TQ6 INE
FORMUL      TQ6    C18 H19 N5 O1 S1

RESIDUE   TQ8     41
CONECT      C1     4 N2   C3   C4   H1
CONECT      N2     3 C1   S12  H2
CONECT      C3     4 C1   C6  H31C H32C
CONECT      C4     3 C1   O5   C22
CONECT      O5     1 C4
CONECT      C6     3 C3   C7   C8
CONECT      C7     3 C6   C9   H7
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C7   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C9   C10  H11
CONECT      S12    4 N2   O13  O14  C18
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 C16  C20  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 S12  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C15 H211 H212 H213
CONECT      C22    4 C4   CL  H221 H222
CONECT      CL     1 C22
CONECT      H1     1 C1
CONECT      H2     1 N2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    TQ8             41
HETSYN     TQ8 CAS329306
HETNAM     TQ8 N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-be
HETNAM   2 TQ8 nzenesulfonamide
FORMUL      TQ8    C17 H18 Cl1 N1 O3 S1

RESIDUE   TQ9     16
CONECT      C91    4 C92  CL  H911 H912
CONECT      C92    3 C91  C2   O4
CONECT      C2     4 C92  C5  H21C H22C
CONECT      O4     1 C92
CONECT      C5     4 C2   C7  H51C H52C
CONECT      C7     3 C5   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   H9
CONECT      CL     1 C91
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H9     1 O9
END   
HET    TQ9             16
HETNAM     TQ9 5-CHLORO-4-OXOPENTANOIC ACID
FORMUL      TQ9    C5 H7 Cl1 O3

RESIDUE   TQD     56
CONECT      C2D    4 N1'  N2'  N3'  H2'
CONECT      C4D    3 C4A  N3'  N4'
CONECT      C4A    3 C4D  C5D  C8A
CONECT      C5D    4 C4A  C6D H5'1 H5'2
CONECT      C6D    4 C5D  C7'  C8'  H6'
CONECT      C7'    4 C6D  C8  H7'1 H7'2
CONECT      C8     4 C7'  C8A  H81  H82
CONECT      C8A    3 C4A  C8   N1'
CONECT      C8'    4 C6D  N9' H8'1 H8'2
CONECT      C1'    3 C2'  C6'  N9'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4'  O3'
CONECT      C3B    4 O3' H3B1 H3B2 H3B3
CONECT      C4'    3 C3'  C5'  O4'
CONECT      C4B    4 O4' H4B1 H4B2 H4B3
CONECT      C5'    3 C4'  C6'  O5'
CONECT      C5B    4 O5' H5B1 H5B2 H5B3
CONECT      C6'    3 C1'  C5' H6'1
CONECT      N1'    3 C2D  C8A  H1D
CONECT      N2'    3 C2D H2A1 H2A2
CONECT      N3'    2 C2D  C4D
CONECT      N4'    3 C4D H4'1 H4'2
CONECT      N9'    3 C8'  C1'  C9'
CONECT      O3'    2 C3'  C3B
CONECT      O4'    2 C4'  C4B
CONECT      O5'    2 C5'  C5B
CONECT      C9'    4 N9' H9'1 H9'2 H9'3
CONECT      H2'    1 C2D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
CONECT      H6'    1 C6D
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H2'1    1 C2'
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H3B3    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H4B3    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5B3    1 C5B
CONECT     H6'1    1 C6'
CONECT      H1D    1 N1'
CONECT     H2A1    1 N2'
CONECT     H2A2    1 N2'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H9'3    1 C9'
END   
HET    TQD             56
HETNAM     TQD (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}
HETNAM   2 TQD -1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
FORMUL      TQD    C19 H29 N5 O3

RESIDUE   TQI     43
CONECT      N      3 CA   S1   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      S1     4 N    C7   O14  O15
CONECT      C2     3 C3   C8   C16
CONECT      C3     4 C2   F20  F21  F22
CONECT      C7     3 S1   C8   C19
CONECT      C8     3 C2   C7   H8
CONECT      O14    1 S1
CONECT      O15    1 S1
CONECT      C16    3 C2   C23  CL
CONECT      C19    3 C7   C23  H19
CONECT      F20    1 C3
CONECT      F21    1 C3
CONECT      F22    1 C3
CONECT      C23    3 C16  C19  H23
CONECT      CL     1 C16
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      HXT    1 OXT
END   
HET    TQI             43
HETNAM     TQI N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYP
HETNAM   2 TQI TOPHAN
FORMUL      TQI    C18 H14 Cl1 F3 N2 O4 S1

RESIDUE   TQJ     56
CONECT      N1     3 S2   C3   C4
CONECT      S2     4 N1   C5   O6   O7
CONECT      C3     4 N1   C8   H3   H3A
CONECT      C4     4 N1   C9   H4   H4A
CONECT      C5     4 S2   C10  H5   H5A
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      C8     4 C3   N11  H8   H8A
CONECT      C9     4 C4   N11  H9   H9A
CONECT      C10    4 C5   C12  N13  H10
CONECT      N11    3 C8   C9   C14
CONECT      C12    4 C10  C15  H12 H12A
CONECT      N13    3 C10  C16  O17
CONECT      C14    3 N11  C18  N19
CONECT      C15    4 C12  C20  H15 H15A
CONECT      C16    3 N13  O21  H16
CONECT      O17    2 N13 HO17
CONECT      C18    3 C14  C22  H18
CONECT      N19    2 C14  C23
CONECT      C20    4 C15  C24  H20 H20A
CONECT      O21    1 C16
CONECT      C22    3 C18  C25  H22
CONECT      C23    3 N19  C25  H23
CONECT      C24    3 C20  N26  N27
CONECT      C25    3 C22  C23 BR28
CONECT      N26    2 C24  C29
CONECT      N27    2 C24  C30
CONECT     BR28    1 C25
CONECT      C29    3 N26  C31  H29
CONECT      C30    3 N27  C31  H30
CONECT      C31    3 C29  C30  H31
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    TQJ             56
HETNAM     TQJ N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFON
HETNAM   2 TQJ YL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE
FORMUL      TQJ    C19 H25 Br1 N6 O4 S1

RESIDUE   TQP     85
CONECT      O2P    2 P   HO2P
CONECT      P      4 O2P  O3P  O1P  O4P
CONECT      O3P    2 P   HO3P
CONECT      O1P    1 P
CONECT      O4P    2 P    C5'
CONECT      C5'    4 O4P  C5P  H5' H5'A
CONECT      C5P    3 C5'  C4P  C6P
CONECT      C4P    3 C5P  C4'  C3P
CONECT      C4'    3 C4P  N3Q  H4'
CONECT      C3P    3 C4P  O3'  C2P
CONECT      O3'    2 C3P HO3'
CONECT      C2P    3 C3P  C2'  N1P
CONECT      C2'    4 C2P  H2' H2'A H2'B
CONECT      N1P    2 C2P  C6P
CONECT      C6P    3 C5P  N1P  H6P
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2H  H1'
CONECT      O4'    2 C1'  C4H
CONECT      C2H    4 C1'  C3'  H2H H2AA
CONECT      C3'    4 C2H  O3H  C4H  H3'
CONECT      O3H    2 C3' HO3A
CONECT      C4H    4 O4'  C3'  C5H H4'A
CONECT      C5H    4 C4H  O5'  H5H H5AA
CONECT      O5'    2 C5H  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1Q
CONECT      O4Q    2 C4Q HO4Q
CONECT      C4Q    4 O4Q  C5Q  C3Q  H4Q
CONECT      C5Q    4 C4Q  O5Q  C6Q  H5Q
CONECT      O5Q    2 C5Q  C1Q
CONECT      C6Q    4 C5Q  H6Q H6QA H6QB
CONECT      C3Q    4 C4Q  N3Q  C2Q  H3Q
CONECT      N3Q    2 C4'  C3Q
CONECT      C2Q    4 C3Q  O2Q  C1Q  H2Q
CONECT      O2Q    2 C2Q HO2Q
CONECT      C1Q    4 O3B  O5Q  C2Q  H1Q
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     H2'B    1 C2'
CONECT      H6P    1 C6P
CONECT      HN3    1 N3
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2H    1 C2H
CONECT     H2AA    1 C2H
CONECT      H3'    1 C3'
CONECT     HO3A    1 O3H
CONECT     H4'A    1 C4H
CONECT      H5H    1 C5H
CONECT     H5AA    1 C5H
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT     HO4Q    1 O4Q
CONECT      H4Q    1 C4Q
CONECT      H5Q    1 C5Q
CONECT      H6Q    1 C6Q
CONECT     H6QA    1 C6Q
CONECT     H6QB    1 C6Q
CONECT      H3Q    1 C3Q
CONECT      H2Q    1 C2Q
CONECT     HO2Q    1 O2Q
CONECT      H1Q    1 C1Q
END   
HET    TQP             85
HETNAM     TQP (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-me
HETNAM   2 TQP thyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]a
HETNAM   3 TQP mino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hy
HETNAM   4 TQP droxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   5 TQP yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
FORMUL      TQP    C24 H35 N4 O19 P3

RESIDUE   TQQ     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      O2     1 CZ2
CONECT      N2     2 CH2  HN2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HN2    1 N2
END   
HET    TQQ             28
HETSYN     TQQ 3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALAN
HETSYN   2 TQQ INE
HETNAM     TQQ (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)
HETNAM   2 TQQ PROPANOIC ACID
FORMUL      TQQ    C11 H11 N3 O3

RESIDUE   TQT     55
CONECT      C2'    4 N1'  N2'  N3'  H2'
CONECT      C4'    4 C4B  N3'  N4'  H4'
CONECT      C4B    4 C4'  C8B  C5'  H4B
CONECT      C6'    4 C7'  C9'  C5'  H6'
CONECT      C7'    4 C6'  C8' H7'1 H7'2
CONECT      C8B    4 C4B  N1'  C8'  H8'
CONECT      C9'    4 C6'  N'0 H9'1 H9'2
CONECT      C'0    4 C'7  N'0 H'01 H'02
CONECT      C'1    4 C'2  C'6  N'0  H'1
CONECT      C'2    4 C'1  C'3 H'21 H'22
CONECT      C'3    4 C'2  C'4 H'31 H'32
CONECT      C'4    4 C'3  C'5 H'41 H'42
CONECT      C'5    4 C'4  C'6 H'51 H'52
CONECT      C'6    4 C'1  C'5  C'7  H'6
CONECT      C'7    4 C'0  C'6 H'71 H'72
CONECT      N1'    3 C2'  C8B  H1'
CONECT      N2'    3 C2' H2'1 H2'2
CONECT      N3'    3 C2'  C4'  H3'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    4 C4B  C6' H5'1 H5'2
CONECT      C8'    4 C7'  C8B H8'1 H8'2
CONECT      N'0    3 C9'  C'0  C'1
CONECT      H2'    1 C2'
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H8'    1 C8B
CONECT     H9'1    1 C9'
CONECT     H9'2    1 C9'
CONECT     H'01    1 C'0
CONECT     H'02    1 C'0
CONECT      H'1    1 C'1
CONECT     H'21    1 C'2
CONECT     H'22    1 C'2
CONECT     H'31    1 C'3
CONECT     H'32    1 C'3
CONECT     H'41    1 C'4
CONECT     H'42    1 C'4
CONECT     H'51    1 C'5
CONECT     H'52    1 C'5
CONECT      H'6    1 C'6
CONECT     H'71    1 C'7
CONECT     H'72    1 C'7
CONECT      H1'    1 N1'
CONECT     H2'1    1 N2'
CONECT     H2'2    1 N2'
CONECT      H3'    1 N3'
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
END   
HET    TQT             55
HETNAM     TQT 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2
HETNAM   2 TQT ,4-DIAMINE
FORMUL      TQT    C17 H33 N5

RESIDUE   TQU     25
CONECT      CAO    3 CAH  CAN  CAM
CONECT      CAH    3 CAO  CAL  H1
CONECT      CAL    3 CAH  NAA  CAD
CONECT      NAA    3 CAL  H2   H3
CONECT      CAD    3 CAL  CAF  H4
CONECT      CAF    3 CAD  CAN  H5
CONECT      CAN    3 CAO  CAF  NAJ
CONECT      NAJ    2 CAN  CAB
CONECT      CAB    3 NAJ  CAC  H6
CONECT      CAC    3 CAB  CAM  H7
CONECT      CAM    3 CAO  CAC  NAP
CONECT      NAP    3 CAM  CAG  NAK
CONECT      CAG    3 NAP  NAI  H8
CONECT      NAI    2 CAG  CAE
CONECT      CAE    3 NAI  NAK  H9
CONECT      NAK    2 NAP  CAE
CONECT      H1     1 CAH
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAD
CONECT      H5     1 CAF
CONECT      H6     1 CAB
CONECT      H7     1 CAC
CONECT      H8     1 CAG
CONECT      H9     1 CAE
END   
HET    TQU             25
HETNAM     TQU 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
FORMUL      TQU    C11 H9 N5

RESIDUE   TQV     35
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     3 C2   O2P  C6
CONECT      C2     3 C1   C3   H2
CONECT      O1P    2 P    C8
CONECT      C3     3 C2   C4   H3
CONECT      O2P    2 P    C1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      C8     4 O1P  C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      O3P    1 P
CONECT      O4P    2 P    H4P
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  O15
CONECT      O15    2 C14 HO15
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HO15    1 O15
xxCONECT      H4P    1 O4P
END   
HET    TQV             35
HETNAM     TQV O-CRESYL-SALIGENIN PHOSPHATE
FORMUL      TQV    C14 H15 O5 P1

RESIDUE   TQX     60
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  N07
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N07    2 C02  C08
CONECT      C08    3 N07  C09  C11
CONECT      C09    3 C08  C10  C13
CONECT      C10    3 C03  C09  C12
CONECT      C11    4 C08  H11 H11A H11B
CONECT      C12    3 C10  C15  C19
CONECT      C13    4 C09  O14  C30  H13
CONECT      O14    2 C13  C25
CONECT      C15    3 C12  C16  H15
CONECT      C16    3 C15  C17  F29
CONECT      C17    3 C16  C18  O20
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C12  C18  C24
CONECT      O20    2 C17  C21
CONECT      C21    4 O20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C18  C22  H23 H23A
CONECT      C24    4 C19  H24 H24A H24B
CONECT      C25    4 O14  C26  C27  C28
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C28    4 C25  H28 H28A H28B
CONECT      F29    1 C16
CONECT      C30    3 C13  O31  O32
CONECT      O31    2 C30 HO31
CONECT      O32    1 C30
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HO31    1 O31
END   
HET    TQX             60
HETNAM     TQX (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-ch
HETNAM   2 TQX romen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
FORMUL      TQX    C26 H28 F1 N1 O4

RESIDUE   TQZ     18
CONECT      S4     2 S3   H4
CONECT      S3     2 S4   S2
CONECT      S2     2 S3   S1
CONECT      S1     2 S2   SG
CONECT      SG     2 S1   CB
CONECT      CB     4 SG   CA   HB2  HB3
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H4     1 S4
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HXT    1 OXT
END   
HET    TQZ             18
HETNAM     TQZ 2-AMINO-3-PENTASULFANYLPROPAN-1-OL
FORMUL      TQZ    C3 H7 N1 O2 S5

RESIDUE   TR0     56
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      CAW    3 CAA  CAK  NAQ
CONECT      CAK    3 CAW  CAZ  HAK
CONECT      NAQ    2 CAW  OAT
CONECT      OAT    2 NAQ  CAZ
CONECT      CAZ    3 CAK  OAT  CAM
CONECT      CAM    4 CAZ  CAU HAM1 HAM2
CONECT      CAU    3 CAM  OAB  N
CONECT      OAB    1 CAU
CONECT      N      3 CAU  CD2  CA
CONECT      CD2    4 N    CG  HD21 HD22
CONECT      CG     4 CD2  OD1  CB   HG
CONECT      OD1    2 CG   HD1
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAL  HAR
CONECT      CAL    4 NAR  CAX HAL1 HAL2
CONECT      CA0    3 CAJ  CAI  HA0
CONECT      CAX    3 CAL  CAF  CAE
CONECT      CAF    3 CAX  CAH  HAF
CONECT      CA1    3 CA2  CAI  HA1
CONECT      CAH    3 CAF  CAY  HAH
CONECT      CAE    3 CAX  CAG  HAE
CONECT      CA2    3 CA1  CBA  HA2
CONECT      CAG    3 CAE  CAY  HAG
CONECT      CAY    3 CAH  CAG  CBA
CONECT      CBA    3 CA2  CAY  CAJ
CONECT      CAJ    3 CA0  CBA  HAJ
CONECT      CAI    3 CA0  CA1  HAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HD1    1 OD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAR    1 NAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HA0    1 CA0
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HA1    1 CA1
CONECT      HA2    1 CA2
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
END   
HET    TR0             56
HETNAM     TR0 (4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOX
HETNAM   2 TR0 AZOL-5-YL)ACETYL]-L-PROLINAMIDE
FORMUL      TR0    C24 H25 N3 O4

RESIDUE   TR1     63
CONECT      N      3 CA   CM2  HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N2
CONECT      O      1 C
CONECT      C41    3 C42  C43  C52
CONECT      C42    3 C41  C44  H42
CONECT      C43    3 C41  C45  H43
CONECT      C44    3 C42  C46  H44
CONECT      C45    3 C43  C46  H45
CONECT      C46    3 C44  C45  H46
CONECT      C47    3 C48  C49  CM2
CONECT      C48    3 C47  C50  H48
CONECT      C49    3 C47  C51  H49
CONECT      C50    3 C48  C52  H50
CONECT      C51    3 C49  C52  H51
CONECT      C52    3 C41  C50  C51
CONECT      CM2    4 N    C47 HM21 HM22
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   C2  HA21 HA22
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   CB3  C3   HA3
CONECT      CB3    4 CA3  CG1  CG2  HB3
CONECT      CG1    4 CB3 HG11 HG12 HG13
CONECT      CG2    4 CB3 HG21 HG22 HG23
CONECT      C3     3 CA3  O3   OE
CONECT      O3     1 C3
CONECT      OE     2 C3   CM3
CONECT      CM3    4 OE  HM31 HM32 HM33
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
CONECT      HN2    1 N2
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
END   
HET    TR1             63
HETNAM     TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTAN
HETNAM   2 TR1 OYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL EST
HETNAM   3 TR1 ER
FORMUL      TR1    C24 H31 N3 O4 S1

RESIDUE   TR2     15
CONECT      C10    3 C02  C06  S09
CONECT      O01    2 C02 HO01
CONECT      C02    3 C10  O01  C03
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  N05  H04
CONECT      N05    2 C04  C06
CONECT      C06    3 C10  N05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  S09  H08
CONECT      S09    2 C10  C08
CONECT     HO01    1 O01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
END   
HET    TR2             15
HETNAM     TR2 thieno[3,2-b]pyridin-7-ol
FORMUL      TR2    C7 H5 N1 O1 S1

RESIDUE   TR3     48
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C12
CONECT      C4     3 C3   C5   N11
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N27
CONECT      N10    2 N11  C12
CONECT      N11    3 C4   N10  C16
CONECT      C12    3 C3   N10  S24
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      S24    2 C12  C25
CONECT      C25    4 S24  H25 H25A H25B
CONECT      C26    3 N27  O28  C32
CONECT      N27    3 C6   C26 HN27
CONECT      O28    1 C26
CONECT      C30    4 C31  N35  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C26  C31  C33  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C30  C34 HN35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN27    1 N27
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HN35    1 N35
END   
HET    TR3             48
HETNAM     TR3 N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidi
HETNAM   2 TR3 ne-4-carboxamide
FORMUL      TR3    C20 H22 N4 O1 S1

RESIDUE   TR4     26
CONECT      C01    4 S02  H01 H01A H01B
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  N04  C08
CONECT      N04    2 C03  N05
CONECT      N05    3 N04  C06  C11
CONECT      C06    3 N05  N07  C08
CONECT      N07    3 C06 HN07 HN0A
CONECT      C08    3 C03  C06  C09
CONECT      C09    2 C08  N10
CONECT      N10    1 C09
CONECT      C11    3 N05  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT     HN07    1 N07
CONECT     HN0A    1 N07
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    TR4             26
HETNAM     TR4 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbo
HETNAM   2 TR4 nitrile
FORMUL      TR4    C11 H10 N4 S1

RESIDUE   TR5     44
CONECT      O2     1 PB
CONECT      PB     4 O2   O3   O1   O5'
CONECT      O3     2 PB   H1
CONECT      O1     2 PB   H2
CONECT      O5'    2 PB   C5'
CONECT      C5'    4 O5'  C4'  H3   H4
CONECT      C4'    4 C5'  O4'  C3'  H5
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H6
CONECT      O3'    2 C3'  H7
CONECT      C2'    4 C3'  O2'  C1'  H8
CONECT      O2'    2 C2'  H9
CONECT      C1'    4 O4'  C2'  N9   H10
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   C7   H11
CONECT      C7     3 C8   C5   C72
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H12
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N61
CONECT      N61    3 C6   C62  N71
CONECT      C62    4 N61  H13  H14  H15
CONECT      N71    2 N61  C72
CONECT      C72    3 C7   N71  N73
CONECT      N73    3 C72  H16  H17
CONECT      H1     1 O3
CONECT      H2     1 O1
CONECT      H3     1 C5'
CONECT      H4     1 C5'
CONECT      H5     1 C4'
CONECT      H6     1 C3'
CONECT      H7     1 O3'
CONECT      H8     1 C2'
CONECT      H9     1 O2'
CONECT      H10    1 C1'
CONECT      H11    1 C8
CONECT      H12    1 C2
CONECT      H13    1 C62
CONECT      H14    1 C62
CONECT      H15    1 C62
CONECT      H16    1 N73
CONECT      H17    1 N73
END   
HET    TR5             44
HETSYN     TR5 Triciribine phosphate
HETNAM     TR5 5-methyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1,5-dih
HETNAM   2 TR5 ydro-1,4,5,6,8-pentaazaacenaphthylen-3-amine
FORMUL      TR5    C13 H17 N6 O7 P1

RESIDUE   TR7     30
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    CAJ
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    1 C
CONECT      CAJ    4 O   HAJ1 HAJ2 HAJ3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    TR7             30
HETNAM     TR7 methyl L-tryptophanate
FORMUL      TR7    C12 H14 N2 O2

RESIDUE   TR8     99
CONECT      N01    3 C02  C22  C24
CONECT      C02    3 N01  C03  O46
CONECT      C03    4 C02  N04  C42  H03
CONECT      N04    3 C03  C05  H04
CONECT      C05    3 N04  O06  O41
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08 H071 H072
CONECT      C08    4 C07  C09  C10  C11
CONECT      C09    4 C08 H091 H092 H093
CONECT      C10    4 C08 H101 H102 H103
CONECT      C11    4 C08  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C40
CONECT      C16    4 C15  C17  C37  H49
CONECT      C17    4 C16  N18  H17  H50
CONECT      N18    3 C17  C19  C36
CONECT      C19    3 N18  O20  O35
CONECT      O20    2 C19  C21
CONECT      C21    4 O20  C22  C23  H21
CONECT      C22    4 N01  C21 H221 H222
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 N01  C23  C25  H24
CONECT      C25    3 C24  N26  O34
CONECT      N26    3 C25  C27  H26
CONECT      C27    4 N26  B28  C31  H27
CONECT      B28    4 C27  O29  O30  OXT
CONECT      O29    2 B28  H29
CONECT      O30    2 B28  H30
CONECT      C31    4 C27  C32 H311 H312
CONECT      C32    4 C31  O33 H321 H322
CONECT      O33    2 C32  H33
CONECT      O34    1 C25
CONECT      O35    1 C19
CONECT      C36    4 N18  C37  H36  H51
CONECT      C37    4 C16  C36  C38  H52
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C15  C39  H40
CONECT      O41    1 C05
CONECT      C42    4 C03  C43  C44  C45
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    4 C42 H451 H452 H453
CONECT      O46    1 C02
CONECT      OXT    2 B28  HXT
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT      H03    1 C03
CONECT      H04    1 N04
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H093    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H40    1 C40
CONECT      H17    1 C17
CONECT      H36    1 C36
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H29    1 O29
CONECT      H30    1 O30
CONECT      HXT    1 OXT
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 O33
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H49    1 C16
CONECT      H50    1 C17
CONECT      H51    1 C36
CONECT      H52    1 C37
END   
HET    TR8             99
HETNAM     TR8 (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,
HETNAM   2 TR8 10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-
HETNAM   3 TR8 2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohen
HETNAM   4 TR8 icosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihyd
HETNAM   5 TR8 roxy)borate(1-)
FORMUL      TR8    C32 H52 B1 N4 O10 1-

RESIDUE   TR9     19
CONECT      C1     4 C2   C6   H1   H8
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   O1
CONECT      C6     3 C1   C5   O4
CONECT      C7     4 C4   H3   H4   H7
CONECT      O1     2 C5   H5
CONECT      O2     2 C2   H6
CONECT      O3     1 C3
CONECT      O4     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 O1
CONECT      H6     1 O2
CONECT      H7     1 C7
CONECT      H8     1 C1
END   
HET    TR9             19
HETNAM     TR9 (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
FORMUL      TR9    C7 H8 O4

RESIDUE   TRA     15
CONECT      CA     3 CB   CAC  HA
CONECT      CB     3 CA   CG   CBC
CONECT      CG     4 CB   CGC  HG1  HG2
CONECT      CAC    3 CA   OA1  OA2
CONECT      CBC    3 CB   OB1  OB2
CONECT      CGC    3 CG   OG1  OG2
CONECT      OA1    1 CAC
CONECT      OA2    1 CAC
CONECT      OB1    1 CBC
CONECT      OB2    1 CBC
CONECT      OG1    1 CGC
CONECT      OG2    1 CGC
CONECT      HA     1 CA
CONECT      HG1    1 CG
CONECT      HG2    1 CG
END   
HET    TRA             15
HETNAM     TRA ACONITATE ION
FORMUL      TRA    C6 H3 O6 3-

RESIDUE   TRB     41
CONECT      N1     3 C1A  C2   HN1
CONECT      C1A    3 N1   C3A  C10
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C3A  C4
CONECT      C3A    3 C1A  N3   C7A
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   N6   C11  H5
CONECT      N6     3 C5   C7   C12
CONECT      C7     4 N6   C7A  H71  H72
CONECT      C7A    3 C3A  C7   C8
CONECT      C8     3 C7A  C9   H8
CONECT      C9     3 C8   CL9  C10
CONECT      CL9    1 C9
CONECT      C10    3 C1A  C9   H10
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    4 N6   C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      HN1    1 N1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TRB             41
HETSYN     TRB 9-CL-TIBO
HETNAM     TRB 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRA
HETNAM   2 TRB HYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
FORMUL      TRB    C16 H20 Cl1 N3 S1

RESIDUE   TRC     20
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   C6   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   O3   O4
CONECT      O3     1 C5
CONECT      O4     2 C5   HO4
CONECT      C6     3 C3   O5   O6
CONECT      O5     1 C6
CONECT      O6     2 C6   HO6
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HO4    1 O4
CONECT      HO6    1 O6
END   
HET    TRC             20
HETNAM     TRC TRICARBALLYLIC ACID
FORMUL      TRC    C6 H8 O6

RESIDUE   TRD     41
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H131 H132 H133
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    TRD             41
HETSYN     TRD LIPID FRAGMENT
HETNAM     TRD TRIDECANE
FORMUL      TRD    C13 H28

RESIDUE   TRE     45
CONECT      C1     4 C2   O1   O5   HC1
CONECT      C2     4 C1   C3   O2   HC2
CONECT      C3     4 C2   C4   O3   HC3
CONECT      C4     4 C3   C5   O4   HC4
CONECT      C5     4 C4   C6   O5   HC5
CONECT      C6     4 C5   O6  HC61 HC62
CONECT      O1     2 C1   C1P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      C1P    4 O1   C2P  O5P HC1P
CONECT      C2P    4 C1P  C3P  O2P HC2P
CONECT      C3P    4 C2P  C4P  O3P HC3P
CONECT      C4P    4 C3P  C5P  O4P HC4P
CONECT      C5P    4 C4P  C6P  O5P HC5P
CONECT      C6P    4 C5P  O6P H6P1 H6P2
CONECT      O2P    2 C2P HO2P
CONECT      O3P    2 C3P HO3P
CONECT      O4P    2 C4P HO4P
CONECT      O5P    2 C1P  C5P
CONECT      O6P    2 C6P HO6P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT     HC1P    1 C1P
CONECT     HC2P    1 C2P
CONECT     HC3P    1 C3P
CONECT     HC4P    1 C4P
CONECT     HC5P    1 C5P
CONECT     H6P1    1 C6P
CONECT     H6P2    1 C6P
CONECT     HO2P    1 O2P
CONECT     HO3P    1 O3P
CONECT     HO4P    1 O4P
CONECT     HO6P    1 O6P
END   
HET    TRE             45
HETSYN     TRE ALPHA-D-GLUCOPYRANOSYL-ALPHA-D-GLUCOPYRANOSIDE
HETNAM     TRE TREHALOSE
FORMUL      TRE    C12 H22 O11

RESIDUE   TRF     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  C1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      C1     3 NE1  O1   HC1
CONECT      O1     1 C1
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HC1    1 C1
CONECT      HXT    1 OXT
END   
HET    TRF             29
HETNAM     TRF N1-FORMYL-TRYPTOPHAN
FORMUL      TRF    C12 H12 N2 O3

RESIDUE   TRG     30
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   CE   HD1  HD2
CONECT      CE     4 CD   NZ   HE1  HE2
CONECT      NZ     3 CE   CH1  CH2
CONECT      CH1    4 NZ  HH11 HH12 HH13
CONECT      CH2    4 NZ  HH21 HH22 HH23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH13    1 CH1
CONECT     HH21    1 CH2
CONECT     HH22    1 CH2
CONECT     HH23    1 CH2
CONECT      HXT    1 OXT
END   
HET    TRG             30
HETNAM     TRG L-(N,N DIMETHYL)LYSINE
FORMUL      TRG    C8 H18 N2 O2

RESIDUE   TRH     61
CONECT      O4P    2 P2  H4PO
CONECT      P2     4 O4P  O3P  O1   OPP
CONECT      O3P    1 P2
CONECT      O1     2 P2   C1
CONECT      C1     4 O1   C2   O5   HC1
CONECT      C2     4 C1   O2   C3   HC2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   HC3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   HC4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   HC5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5  HC61 HC62 HC63
CONECT      OPP    2 P2   P
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    2 P   H1PO
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N11 H1'C
CONECT      N11    3 C1'  C21  C61
CONECT      C21    3 N11  O21  N31
CONECT      O21    1 C21
CONECT      N31    3 C21  C41 H31N
CONECT      C41    3 N31  O41  C51
CONECT      O41    1 C41
CONECT      C51    3 C41  C5A  C61
CONECT      C5A    4 C51 HCA1 HCA2 HCA3
CONECT      C61    3 N11  C51 H61C
xxCONECT     H4PO    1 O4P
CONECT      HC1    1 C1
CONECT      HC2    1 C2
CONECT      HO2    1 O2
CONECT      HC3    1 C3
CONECT      HO3    1 O3
CONECT      HC4    1 C4
CONECT      HO4    1 O4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
xxCONECT     H1PO    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H1'C    1 C1'
CONECT     H31N    1 N31
CONECT     HCA1    1 C5A
CONECT     HCA2    1 C5A
CONECT     HCA3    1 C5A
CONECT     H61C    1 C61
END   
HET    TRH             61
HETNAM     TRH 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
FORMUL      TRH    C16 H26 N2 O15 P2

RESIDUE   TRI      8
CONECT      N1     2 N2   C5
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   H5
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
END   
HET    TRI              8
HETNAM     TRI 1,2,4-TRIAZOLE
FORMUL      TRI    C2 H3 N3

RESIDUE   TRJ     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CG   HA1  HA2
CONECT      CG     3 CA   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ   CB
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      CB     4 CE1  N2   HB1  HB2
CONECT      N2     3 CB  HN21 HN22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE21    1 CE2
CONECT      HZ1    1 CZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    TRJ             22
HETNAM     TRJ META-DI(AMINOMETHYL)BENZENE
FORMUL      TRJ    C8 H12 N2

RESIDUE   TRK     56
CONECT      N      3 C10  C11  H
CONECT      C1     4 O1   C2   C14  H1
CONECT      O1     2 C1   C17
CONECT      C2     4 C1   C3   C4   H2
CONECT      O2     1 C10
CONECT      C3     4 C2  H31C H32C H33C
CONECT      O3     1 C12
CONECT      C4     3 C2   C5   H4
CONECT      O4     2 C8   HO4
CONECT      C5     3 C4   C6   C13
CONECT      O5     2 C16  C17
CONECT      C6     3 C5   C7   H6
CONECT      O6     1 C22
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O4   C7   C9
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 N    O2   C9
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    3 O3   C9   C11
CONECT      C13    4 C5  H131 H132 H133
CONECT      C14    4 C1   C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 O5   C14  C22  H16
CONECT      C17    4 O1   O5   C18  C19
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    3 C17  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 O6   C16  C21
CONECT      H      1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H14    1 C14
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H16    1 C16
CONECT      H7     1 C7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      HO4    1 O4
END   
HET    TRK             56
HETNAM     TRK TIRANDAMYCIN D
FORMUL      TRK    C22 H27 N1 O6

RESIDUE   TRL     64
CONECT      O1     1 C28
CONECT      C28    3 O1   C27  H28
CONECT      C27    4 C28  C3   C8   H27
CONECT      C3     4 C27  C4  HC31 HC32
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C8     4 C27  N10  C14  HC8
CONECT      N10    3 C8   C9   C2
CONECT      C9     4 N10  C12 HC91 HC92
CONECT      C12    4 C9   C14 H121 H122
CONECT      C14    4 C8   C12  N3   H14
CONECT      N3     3 C14  S1   HN3
CONECT      S1     4 N3   O4   O5   C1
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C1     4 S1  HC11 HC12 HC13
CONECT      C2     3 N10  O2   C5
CONECT      O2     1 C2
CONECT      C5     4 C2   C6   N1   HC5
CONECT      C6     4 C5   C13  C7   HC6
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      N1     3 C5   C11  HN1
CONECT      C11    3 N1   O3   O6
CONECT      O3     1 C11
CONECT      O6     2 C11  C15
CONECT      C15    4 O6   C21  C26  C25
CONECT      C21    4 C15 H211 H212 H213
CONECT      C26    4 C15 H261 H262 H263
CONECT      C25    4 C15 H251 H252 H253
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC8    1 C8
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT      HN1    1 N1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    TRL             64
HETSYN     TRL GW472467X
HETNAM     TRL {1-[2-(1-FORMYL-PROPYL)-3-METHANESULFONYLAMINO-PYRROLID
HETNAM   2 TRL INE-1-CARBONYL]-2-METHYL-PROPYL}-CARBAMIC ACID TERT-BUT
HETNAM   3 TRL YL ESTER
FORMUL      TRL    C19 H35 N3 O6 S1

RESIDUE   TRM     18
CONECT      NG     2 CD1  CD2
CONECT      CD1    3 NG   NE1  C
CONECT      NE1    3 CD1  CE2 HE11
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2 HZ21
CONECT      CH2    3 CZ2  CZ3 HH21
CONECT      CZ3    3 CH2  CE3 HZ31
CONECT      CE3    3 CZ3  CD2 HE31
CONECT      CD2    3 NG   CE2  CE3
CONECT      C      3 CD1  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT     HE11    1 NE1
CONECT     HZ21    1 CZ2
CONECT     HH21    1 CH2
CONECT     HZ31    1 CZ3
CONECT     HE31    1 CE3
CONECT      HXT    1 OXT
END   
HET    TRM             18
HETNAM     TRM 1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID
FORMUL      TRM    C8 H6 N2 O2

RESIDUE   TRN     26
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  NZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      NZ2    2 CE2  CH2
CONECT      CH2    3 NZ2  CZ3  HH2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HXT    1 OXT
END   
HET    TRN             26
HETNAM     TRN NZ2-TRYPTOPHAN
FORMUL      TRN    C10 H11 N3 O2

RESIDUE   TRO     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OD1  NE1
CONECT      OD1    2 CD1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 OD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      HXT    1 OXT
END   
HET    TRO             28
HETNAM     TRO 2-HYDROXY-TRYPTOPHAN
FORMUL      TRO    C11 H12 N2 O3

RESIDUE   TRP     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HXT    1 OXT
END   
HET    TRP             27
HETNAM     TRP TRYPTOPHAN
FORMUL      TRP    C11 H12 N2 O2

RESIDUE   TRQ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  O7
CONECT      CH2    3 CZ2  CZ3  O6
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 CG   CE2  CE3
CONECT      O6     1 CH2
CONECT      O7     1 CZ2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TRQ             27
HETNAM     TRQ 2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPION
HETNAM   2 TRQ IC ACID
FORMUL      TRQ    C11 H10 N2 O4

RESIDUE   TRR     40
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   H41  H42
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   C11  H71  H72
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  O13
CONECT      C14    3 C13  C15  O14
CONECT      C15    3 C14  C16  O15
CONECT      C16    3 C11  C15  H16
CONECT      O13    2 C13  C17
CONECT      O14    2 C14  C18
CONECT      O15    2 C15  C19
CONECT      C17    4 O13 H171 H172 H173
CONECT      C18    4 O14 H181 H182 H183
CONECT      C19    4 O15 H191 H192 H193
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT      H41    1 N4
CONECT      H42    1 N4
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    TRR             40
HETNAM     TRR 2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZYL)-PYRIMIDIN-1-IUM
FORMUL      TRR    C14 H19 N4 O3 1+

RESIDUE   TRS     20
CONECT      C      4 C1   C2   C3   N
CONECT      C1     4 C    O1   H11  H12
CONECT      C2     4 C    O2   H21  H22
CONECT      C3     4 C    O3   H31  H32
CONECT      N      4 C    HN1  HN2  HN3
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HN3    1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
END   
HET    TRS             20
HETSYN     TRS TRIS BUFFER
HETNAM     TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
FORMUL      TRS    C4 H12 N1 O3 1+

RESIDUE   TRT     61
CONECT      C25    4 O24 H251 H252 H253
CONECT      O24    2 C25  C23
CONECT      C23    4 O24  C22 H231 H232
CONECT      C22    4 C23  O21 H221 H222
CONECT      O21    2 C22  C20
CONECT      C20    4 O21  C19 H201 H202
CONECT      C19    4 C20  O18 H191 H192
CONECT      O18    2 C19  C17
CONECT      C17    4 O18  C16 H171 H172
CONECT      C16    4 C17  O15 H161 H162
CONECT      O15    2 C16  C12
CONECT      C12    3 O15  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C14  C10  C6
CONECT      C6     4 C9   C8   C7   C5
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C5     4 C6   C1  H5C1 H5C2
CONECT      C1     4 C5   C2   C4   C3
CONECT      C2     4 C1  H2C1 H2C2 H2C3
CONECT      C4     4 C1  H4C1 H4C2 H4C3
CONECT      C3     4 C1  H3C1 H3C2 H3C3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H2C3    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H4C3    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H3C3    1 C3
END   
HET    TRT             61
HETSYN     TRT 1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETR
HETSYN   2 TRT AMETHYLBUTYL)BENZENE
HETNAM     TRT FRAGMENT OF TRITON X-100
FORMUL      TRT    C21 H36 O4

RESIDUE   TRU     28
CONECT      S1     4 O17  O16  N10  C2
CONECT      O17    1 S1
CONECT      O16    1 S1
CONECT      N10    3 S1   C9   H10
CONECT      C9     4 N10  C18  N8   H9
CONECT      C18    4 C9  CL20 CL19  H18
CONECT     CL20    1 C18
CONECT     CL19    1 C18
CONECT      N8     3 C9   C3   HN8
CONECT      C3     3 N8   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4  CL11  C6
CONECT     CL11    1 C5
CONECT      C6     3 C5   S12  C7
CONECT      S12    4 C6   N15  O14  O13
CONECT      N15    3 S12 H151 H152
CONECT      O14    1 S12
CONECT      O13    1 S12
CONECT      C7     3 C6   C2   H7
CONECT      C2     3 S1   C3   C7
CONECT      H10    1 N10
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      HN8    1 N8
CONECT      H4     1 C4
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H7     1 C7
END   
HET    TRU             28
HETNAM     TRU 6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOT
HETNAM   2 TRU HIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
FORMUL      TRU    C8 H8 Cl3 N3 O4 S2

RESIDUE   TRW     41
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CZ2    3 CE2  CH2  O7
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N6
CONECT      N6     3 CH2  N1   HN6
CONECT      O7     2 CZ2  HO7
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      N1     3 N6   C1   HN1
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE3    1 CE3
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ3    1 CZ3
CONECT      HN6    1 N6
CONECT      HO7    1 O7
CONECT      HC     1 C
CONECT      HN1    1 N1
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
END   
HET    TRW             41
HETSYN     TRW PHENYLHYDRAZINE ADDUCT
HETNAM     TRW TRW3-(2-AMINO-3-HYDROXY-PROPYL)-6-(N'-CYCLOHEXYL-HYDRAZ
HETNAM   2 TRW INO)OCTAHYDRO-INDOL-7-OL
FORMUL      TRW    C17 H18 N4 O2

RESIDUE   TRX     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  OH2
CONECT      OH2    2 CH2  HH2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 OH2
CONECT      HXT    1 OXT
END   
HET    TRX             28
HETNAM     TRX 6-HYDROXYTRYPTOPHAN
FORMUL      TRX    C11 H12 N2 O3

RESIDUE   TRY     25
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 NE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     3 CG   CA2  HB2
CONECT      CA2    3 CB   N2   C2
CONECT      N2     3 CA2 H21N H22N
CONECT      C2     3 CA2  O2   OXT
CONECT      O2     1 C2
CONECT      OXT    2 C2   HXT
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
CONECT      HB2    1 CB
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      HXT    1 OXT
END   
HET    TRY             25
HETNAM     TRY (2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
FORMUL      TRY    C11 H10 N2 O2

RESIDUE   TRZ     51
CONECT      C1     3 C2   C    C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C11
CONECT      C5     3 C4   C    H5
CONECT      C      3 C1   C5   C6
CONECT      C9     4 C3   C10  C16  C17
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C4   C10  C13  H11
CONECT      C13    4 C11  C12  C14  H13
CONECT      C12    4 C13 H121 H122 H123
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    4 C10 H151 H152 H153
CONECT      C16    4 C9  H161 H162 H163
CONECT      C17    4 C9  H171 H172 H173
CONECT      C7     4 C1   H71  H72  H73
CONECT      C8     4 C18  C6   H81  H82
CONECT      C18    4 C8   C19 H181 H182
CONECT      C19    3 C18  O2   O3
CONECT      O2     1 C19
CONECT      O3     2 C19  HO3
CONECT      C6     3 C    C8   O
CONECT      O      1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HO3    1 O3
END   
HET    TRZ             51
HETNAM     TRZ TRAZEOLIDE
FORMUL      TRZ    C20 H28 O3

RESIDUE    TS     36
CONECT      P      4 OP1  S2P  OP3  O5'
CONECT      OP1    2 P   HOP1
CONECT      S2P    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    TS              36
HETNAM     TS  THYMIDINE-5'-THIOPHOSPHATE
FORMUL      TS     C10 H15 N2 O7 P1 S1

RESIDUE   TS0     53
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C8   C4   N5
CONECT      C4     3 N3   C9   O4
CONECT      O4     1 C4
CONECT      N7     3 C8   C10  C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  C12  O19  H11
CONECT      C12    4 C11  C13  O21  H12
CONECT      C13    4 C12  C14  O23  H13
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      O23    2 C13  H23
CONECT      O21    2 C12  H21
CONECT      O19    2 C11  H19
CONECT      C6     3 N7   O6   N5
CONECT      O6     1 C6
CONECT      N5     3 C9   C6   C15
CONECT      C15    4 N5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O27 H181 H182
CONECT      O27    2 C18  P
CONECT      P      4 O27  O33  O31  O32
CONECT      O33    2 P    H33
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
END   
HET    TS0             53
HETNAM     TS0 4-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 TS0 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN
HETNAM   3 TS0  PHOSPHATE
FORMUL      TS0    C14 H23 N4 O11 P1

RESIDUE   TS1     53
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      N1     3 C2   C8   H1
CONECT      C8     3 N1   C9   N7
CONECT      C9     3 C8   C4   N5
CONECT      C4     3 N3   C9   O4
CONECT      O4     1 C4
CONECT      N7     3 C8   C10  C6
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  C12  O19  H11
CONECT      C12    4 C11  C13  O21  H12
CONECT      C13    4 C12  C14  O23  H13
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
CONECT      O23    2 C13  H23
CONECT      O21    2 C12  H21
CONECT      O19    2 C11  H19
CONECT      C6     3 N7   O6   N5
CONECT      O6     1 C6
CONECT      N5     3 C9   C6   C15
CONECT      C15    4 N5   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  O27 H181 H182
CONECT      O27    2 C18  P
CONECT      P      4 O27  O33  O31  O32
CONECT      O33    2 P    H33
CONECT      O31    2 P    H31
CONECT      O32    1 P
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
CONECT      H23    1 O23
CONECT      H21    1 O21
CONECT      H19    1 O19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
xxCONECT      H33    1 O33
xxCONECT      H31    1 O31
END   
HET    TS1             53
HETNAM     TS1 4-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTY
HETNAM   2 TS1 L]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}BUTYL DIHYDROGEN
HETNAM   3 TS1  PHOSPHATE
FORMUL      TS1    C14 H23 N4 O11 P1

RESIDUE   TS2     95
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N3'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1'
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C4   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C3   C7' HN3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN3'    1 N3'
END   
HET    TS2             95
HETSYN     TS2 RING WITH GLUTATHIONE AND SPERMIDINE
HETNAM     TS2 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22
HETNAM   2 TS2 -TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACO
HETNAM   3 TS2 S-23-YLCARBAMOYL]-BUTYRIC ACID
FORMUL      TS2    C27 H47 N9 O10 S2

RESIDUE   TS3     97
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HS2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N3'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1'
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA
CONECT      O5     1 C5
CONECT      CA     4 C5   N5   CB   HA
CONECT      N5     3 CA   CD6  HN5
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C4   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C3   C7' HN3'
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HS2    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA     1 CA
CONECT      HN5    1 N5
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN3'    1 N3'
END   
HET    TS3             97
HETNAM     TS3 BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AMINOPROPYL]AMINE
FORMUL      TS3    C27 H49 N9 O10 S2

RESIDUE   TS4    124
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  SG5
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1'
CONECT      O3     1 C3
CONECT      N4     3 CA4  C5   HN4
CONECT      CA4    4 N4   C4  HA41 HA42
CONECT      C4     3 CA4  O4   N1T
CONECT      O4     1 C4
CONECT      C5     3 N4   O5   CA5
CONECT      O5     1 C5
CONECT      CA5    4 C5   N5   CB5  HA5
CONECT      N5     3 CA5  CD6  HN5
CONECT      CB5    4 CA5  SG5 HB51 HB52
CONECT      SG5    2 SG2  CB5
CONECT      CA6    4 C6   N6   CB6  HA6
CONECT      C6     3 CA6  OE6  OE7
CONECT      OE6    1 C6
CONECT      OE7    2 C6   HO7
CONECT      N6     3 CA6 HN61 HN62
CONECT      CB6    4 CA6  CG6 HB61 HB62
CONECT      CG6    4 CB6  CD6 HG61 HG62
CONECT      CD6    3 N5   CG6  O6
CONECT      O6     1 CD6
CONECT      N1'    3 C3   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C7' HN31 HN32
CONECT      N1T    3 C4   C1T  HN1
CONECT      C1T    4 N1T  C2T H1T1 H1T2
CONECT      C2T    4 C1T  C3T H2T1 H2T2
CONECT      C3T    4 C2T  N2T H3T1 H3T2
CONECT      N2T    3 C3T  C4T  H2N
CONECT      C4T    4 N2T  C5T H4T1 H4T2
CONECT      C5T    4 C4T  C6T H5T1 H5T2
CONECT      C6T    4 C5T  C7T H6T1 H6T2
CONECT      C7T    4 C6T  N3T H7T1 H7T2
CONECT      N3T    3 C7T HNT1 HNT2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN4    1 N4
CONECT     HA41    1 CA4
CONECT     HA42    1 CA4
CONECT      HA5    1 CA5
CONECT      HN5    1 N5
CONECT     HB51    1 CB5
CONECT     HB52    1 CB5
CONECT      HA6    1 CA6
CONECT      HO7    1 OE7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT     HB61    1 CB6
CONECT     HB62    1 CB6
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
CONECT      HN1    1 N1T
CONECT     H1T1    1 C1T
CONECT     H1T2    1 C1T
CONECT     H2T1    1 C2T
CONECT     H2T2    1 C2T
CONECT     H3T1    1 C3T
CONECT     H3T2    1 C3T
CONECT      H2N    1 N2T
CONECT     H4T1    1 C4T
CONECT     H4T2    1 C4T
CONECT     H5T1    1 C5T
CONECT     H5T2    1 C5T
CONECT     H6T1    1 C6T
CONECT     H6T2    1 C6T
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     HNT1    1 N3T
CONECT     HNT2    1 N3T
END   
HET    TS4            124
HETNAM     TS4 GLUTATHIONYLSPERMIDINE DISULFIDE
FORMUL      TS4    C34 H66 N12 O10 S2

RESIDUE   TS5     63
CONECT      N1     3 CA1 HN11 HN12
CONECT      CA1    4 N1   C1   CB1  HA1
CONECT      C1     3 CA1  OE1  OE2
CONECT      OE1    1 C1
CONECT      OE2    2 C1   HO2
CONECT      CB1    4 CA1  CG1 HB11 HB12
CONECT      CG1    4 CB1  CD1 HG11 HG12
CONECT      CD1    3 CG1  O1   N2
CONECT      O1     1 CD1
CONECT      N2     3 CD1  CA2  HN2
CONECT      CA2    4 N2   C2   CB2  HA2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      CB2    4 CA2  SG2 HB21 HB22
CONECT      SG2    2 CB2  HG2
CONECT      N3     3 C2   CA3  HN3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   N1'
CONECT      O3     1 C3
CONECT      N1'    3 C3   C1' HN1'
CONECT      C1'    4 N1'  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      N2'    3 C3'  C4' HN2'
CONECT      C3'    4 C2'  N2' H3'1 H3'2
CONECT      C4'    4 N2'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 C5'  C7' H6'1 H6'2
CONECT      C7'    4 C6'  N3' H7'1 H7'2
CONECT      N3'    3 C7' HN31 HN32
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA1
CONECT      HO2    1 OE2
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      HG2    1 SG2
CONECT      HN3    1 N3
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HN1'    1 N1'
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     HN2'    1 N2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HN31    1 N3'
CONECT     HN32    1 N3'
END   
HET    TS5             63
HETNAM     TS5 GLUTATHIONYLSPERMIDINE
FORMUL      TS5    C17 H34 N6 O5 S1

RESIDUE   TS6      8
CONECT      P      4 O1P  S2P  O3P  O4P
CONECT      O1P    1 P
CONECT      S2P    2 P   HS2P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P   HO4P
CONECT     HS2P    1 S2P
xxCONECT     HO3P    1 O3P
xxCONECT     HO4P    1 O4P
END   
HET    TS6              8
HETSYN     TS6 phosphorothioic O,O,S-acid
HETNAM     TS6 Monothiophosphate
FORMUL      TS6    H3 O3 P1 S1

RESIDUE   TS8     44
CONECT      S      2 C1   HS
CONECT      C1     4 S    C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   CAY
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CAG
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAX
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   CAW
CONECT      CAD    4 CAW  HAD HADA HADB
CONECT      CAE    4 CAX  HAE HAEA HAEB
CONECT      CAF    4 CAY  HAF HAFA HAFB
CONECT      CAG    3 O3   OAK  CAZ
CONECT      OAH    1 CAW
CONECT      OAI    1 CAX
CONECT      OAJ    1 CAY
CONECT      OAK    1 CAG
CONECT      CAW    3 O6   CAD  OAH
CONECT      CAX    3 O4   CAE  OAI
CONECT      CAY    3 O2   CAF  OAJ
CONECT      CAZ    4 CAG  HAZ HAZA HAZB
CONECT      HS     1 S
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HAZB    1 CAZ
END   
HET    TS8             44
HETNAM     TS8 3,4,5-TRIACETYLOXY-6-(ACETYLOXYMETHYL)OXANE-2-THIOL
FORMUL      TS8    C14 H20 O9 S1

RESIDUE   TS9     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   OXT  O
CONECT      CB     4 CA   OG3  CG2  CG1
CONECT      OG3    2 CB   HG3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB   OD2  CD1  HG1
CONECT      OD2    2 CG1  HD2
CONECT      CD1    4 CG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HG3    1 OG3
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HG1    1 CG1
CONECT      HD2    1 OD2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
END   
HET    TS9             24
HETNAM     TS9 (2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid
FORMUL      TS9    C6 H13 N1 O4

RESIDUE   TSA     28
CONECT      C1     4 C2   C6   C9   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O5   C5   H4
CONECT      O5     2 C4   HO5
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C1   C5   H61  H62
CONECT      O7     2 C5   C8
CONECT      C8     4 O7   C9   C11  H8
CONECT      C9     4 C1   C8   H91  H92
CONECT      C10    3 C1   O1   O2
CONECT      O1     1 C10
CONECT      O2     2 C10  HO2
CONECT      C11    3 C8   O3   O4
CONECT      O3     1 C11
CONECT      O4     2 C11  HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    TSA             28
HETNAM     TSA 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLI
HETNAM   2 TSA C ACID
FORMUL      TSA    C10 H12 O6

RESIDUE   TSB     51
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N      3 CA  HN11 HN12
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CG2  CA   OG1  HB
CONECT      OG1    2 CB   HG1
CONECT      C      3 CA   O    N8
CONECT      O      1 C
CONECT      N8     3 C    S1   HN8
CONECT      S1     4 N8   O1S  O2S  O5'
CONECT      O1S    1 S1
CONECT      O2S    1 S1
CONECT      O5'    2 S1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HN11    1 N
CONECT     HN12    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 OG1
CONECT      HN8    1 N8
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    TSB             51
HETNAM     TSB 5'-O-(N-(L-THREONYL)-SULFAMOYL)ADENOSINE
FORMUL      TSB    C14 H21 N7 O8 S1

RESIDUE   TSC     25
CONECT      O1     2 CA   HO1
CONECT      CA     4 O1   N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSC             25
HETNAM     TSC (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL
FORMUL      TSC    C10 H12 N2 O1

RESIDUE   TSD     22
CONECT      C1     3 O12  O13  C2
CONECT      O12    1 C1
CONECT      O13    1 C1
CONECT      C2     4 C1   C3   D21  D22
CONECT      C3     4 C2   SI4  D31  D32
CONECT      SI4    4 C3   C4   C5   C6
CONECT      C4     4 SI4  H41  H42  H43
CONECT      C5     4 SI4  H51  H52  H53
CONECT      C6     4 SI4  H61  H62  H63
CONECT      D31    1 C3
CONECT      D32    1 C3
CONECT      D21    1 C2
CONECT      D22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
END   
HET    TSD             22
HETNAM     TSD 3-TRIMETHYLSILYL-PROPIONATE-2,2,3,3,-D4
FORMUL      TSD    C6 H9 O2 Si1 1-

RESIDUE   TSE     13
CONECT      C3P    3 O4P  O5P  C2P
CONECT      O4P    2 C3P  H4P
CONECT      O5P    1 C3P
CONECT      P      4 S1P  C2P  O3P  O2P
CONECT      S1P    1 P
CONECT      C2P    4 C3P  P   H2P1 H2P2
CONECT      O3P    2 P   HOP3
CONECT      O2P    2 P   HOP2
CONECT      H4P    1 O4P
CONECT     H2P1    1 C2P
CONECT     H2P2    1 C2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
END   
HET    TSE             13
HETNAM     TSE THIOPHOSPHONOACETIC ACID
FORMUL      TSE    C2 H5 O4 P1 S1

RESIDUE   TSF     55
CONECT      O2P    1 P
CONECT      P      4 O2P  O3P  O1P  C19
CONECT      O3P    2 P    H3P
CONECT      O1P    2 P    H1P
CONECT      C19    4 P    F1   F2   C18
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      C18    4 C19  C17 H181 H182
CONECT      C17    4 C18  C16 H171 H172
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  N5  H151 H152
CONECT      N5     3 C15  C9   C6
CONECT      C9     3 N5   C4   C8
CONECT      C4     3 C9   O2   N3
CONECT      O2     1 C4
CONECT      N3     3 C4   C2   H3
CONECT      C6     3 N5   O4   N7
CONECT      O4     1 C6
CONECT      N7     3 C6   C8   C10
CONECT      C8     3 C9   N7   N1
CONECT      N1     3 C8   C2   H1
CONECT      C2     3 N3   N1   O1
CONECT      O1     1 C2
CONECT      C10    4 N7   C11 H101 H102
CONECT      C11    4 C10  O19  C12  H11
CONECT      O19    2 C11  H19
CONECT      C12    4 C11  O21  C13  H12
CONECT      O21    2 C12  H21
CONECT      C13    4 C12  O23  C14  H13
CONECT      O23    2 C13  H23
CONECT      C14    4 C13  O26 H141 H142
CONECT      O26    2 C14  H26
xxCONECT      H3P    1 O3P
xxCONECT      H1P    1 O1P
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H19    1 O19
CONECT      H12    1 C12
CONECT      H21    1 O21
CONECT      H13    1 C13
CONECT      H23    1 O23
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H26    1 O26
END   
HET    TSF             55
HETNAM     TSF 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 
HETNAM   2 TSF 1,1 DIFLUOROPENTANE-1-PHOSPHATE
FORMUL      TSF    C15 H23 F2 N4 O10 P1

RESIDUE   TSH     22
CONECT      N      2 CA   HN
CONECT      CA     3 N    CB   HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE3  CE2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  NE1
CONECT      NE1    3 CE2  CD1  HE1
CONECT      CD1    3 CG   NE1  HD1
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT      HE1    1 NE1
CONECT      HD1    1 CD1
END   
HET    TSH             22
HETNAM     TSH 2-(1H-INDOL-3-YL)ETHANIMINE
FORMUL      TSH    C10 H10 N2

RESIDUE   TSI     21
CONECT      C2     4 N1   C3   HC1  HC2
CONECT      N1     3 C2  HN11 HN12
CONECT      C3     4 C2   C5   O4   C6
CONECT      C5     4 C3  HC1A HC2A  HC3
CONECT      O4     2 C3   HO4
CONECT      C6     4 C3   C8   O7   HC6
CONECT      C8     4 C6   H81  H82  H83
CONECT      O7     2 C6   HO7
CONECT      HC1    1 C2
CONECT      HC2    1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HC1A    1 C5
CONECT     HC2A    1 C5
CONECT      HC3    1 C5
CONECT      HO4    1 O4
CONECT      HC6    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      HO7    1 O7
END   
HET    TSI             21
HETNAM     TSI (2S,3R)-1-AMINO-2-METHYLBUTANE-2,3-DIOL
FORMUL      TSI    C5 H13 N1 O2

RESIDUE   TSK     44
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   C3   O7
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   O6
CONECT      O6     1 C5
CONECT      O7     1 C2
CONECT      C8     3 C3   C9   C12
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   O11  C21
CONECT      O11    2 C10  C12
CONECT      C12    3 C8   O11  H12
CONECT      C13    3 C4   C14  C17
CONECT      C14    3 C13  N15  H14
CONECT      N15    3 C14  C16  C26
CONECT      C16    3 N15  C17  C25
CONECT      C17    3 C13  C16  C22
CONECT      C18    3 C9   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C10  C20  O32
CONECT      C22    3 C17  C23  H22
CONECT      C23    3 C22  C24  F30
CONECT      C24    3 C23  C25  I31
CONECT      C25    3 C16  C24  H25
CONECT      C26    4 N15  H26 H26A H26B
CONECT      F30    1 C23
CONECT      I31    1 C24
CONECT      O32    2 C21  C33
CONECT      C33    4 O32  H33 H33A H33B
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
END   
HET    TSK             44
HETNAM     TSK 3-(5-fluoro-6-iodo-1-methyl-1H-indol-3-yl)-4-(7-methoxy
HETNAM   2 TSK -1-benzofuran-3-yl)-1H-pyrrole-2,5-dione
FORMUL      TSK    C22 H14 F1 I1 N2 O4

RESIDUE   TSL     28
CONECT      C14    4 C2  H141 H142 H143
CONECT      C2     4 C14  S1   C20  C3
CONECT      S1     3 C2   O12  O13
CONECT      O12    2 S1   H12
CONECT      O13    1 S1
CONECT      C20    4 C2  H201 H202 H203
CONECT      C3     4 C2   C9   N4   H3
CONECT      C9     3 C3   O11  O10
CONECT      O11    2 C9   H11
CONECT      O10    1 C9
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   O8   H7
CONECT      O8     1 C7
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT      H12    1 O12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H3     1 C3
CONECT      H11    1 O11
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    TSL             28
HETNAM     TSL TRANS-ENAMINE INTERMEDIATE OF SULBACTAM
FORMUL      TSL    C8 H13 N1 O5 S1

RESIDUE   TSM     18
CONECT      S      4 O1S  O2S  C    O3
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      C      4 S    C1   C2   C3
CONECT      C1     4 C    H11  H12  H13
CONECT      C2     4 C    H21  H22  H23
CONECT      C3     4 C    H31  H32  H33
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      O3     2 S    H10
CONECT      H10    1 O3
END   
HET    TSM             18
HETNAM     TSM 2-methylpropane-2-sulfonic acid
FORMUL      TSM    C4 H10 O3 S1

RESIDUE   TSN     44
CONECT      O1     2 N1   HO1
CONECT      O2     1 C13
CONECT      O3     1 C7
CONECT      N1     3 O1   C13  HN1
CONECT      N2     3 C4   C17  C16
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 N2   C3   C5
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     3 O3   C1   C8
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 O2   N1   C12
CONECT      C14    4 C8  H141 H142 H143
CONECT      C15    4 C10 H151 H152 H153
CONECT      C17    4 N2  H171 H172 H173
CONECT      C16    4 N2  H161 H162 H163
CONECT      HO1    1 O1
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    TSN             44
HETSYN     TSN 7-[4-(DIMETHYLAMINO)PHENYL]-N-HYDROXY-4,6-DIMETHYL-7-OX
HETSYN   2 TSN O-2,4-HEPTADIENAMIDE
HETNAM     TSN TRICHOSTATIN A
FORMUL      TSN    C17 H22 N2 O3

RESIDUE   TSO     28
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HA
CONECT      C6     4 C5   C1  H61C H62C
CONECT      C7     3 O71  O72  C1
CONECT      O71    2 C7   H71
CONECT      O72    1 C7
CONECT      C8     4 C1'  C1  H81C H82C
CONECT      C1'    4 C8   O1'  C2'  H1'
CONECT      O1'    2 C1'  C5
CONECT      C2'    3 C1'  O'L  O'M
CONECT      O'L    1 C2'
CONECT      O'M    2 C2'  H'M
CONECT      C5     4 C4   C6   O1'  H5
CONECT      C1     4 C2   C6   C7   C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HA     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H71    1 O71
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H1'    1 C1'
CONECT      H'M    1 O'M
END   
HET    TSO             28
HETNAM     TSO (1R,3S,5S,8R)-8-HYDROXY-2-OXABICYCLO[3.3.1]NON-6-ENE-3,
HETNAM   2 TSO 5-DICARBOXYLIC ACID
FORMUL      TSO    C10 H12 O6

RESIDUE   TSP     36
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  S3'  C2'  H3'
CONECT      S3'    2 C3' HS3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HS3'    1 S3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    TSP             36
HETNAM     TSP 3'-THIO-THYMIDINE-5'-PHOSPHATE
FORMUL      TSP    C10 H15 N2 O7 P1 S1

RESIDUE   TSR     23
CONECT      O1     1 CA
CONECT      CA     3 O1   N    CB
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSR             23
HETNAM     TSR 2-(1H-INDOL-3-YL)ACETAMIDE
FORMUL      TSR    C10 H10 N2 O1

RESIDUE   TSS     24
CONECT      N1     3 CA  HN11 HN12
CONECT      CA     4 N1   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CD2  CZ2
CONECT      CD2    3 CG   CE2  CE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CD2  CZ3  HE3
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
END   
HET    TSS             24
HETSYN     TSS TRYPTAMINE
HETNAM     TSS 2-(1H-INDOL-3-YL)ETHANAMINE
FORMUL      TSS    C10 H12 N2

RESIDUE   TST     53
CONECT      S1     2 C1   C4
CONECT      C1     4 S1   C2   H11 H12A
CONECT      C2     4 C1   N1   H21  H22
CONECT      N1     3 C2   C3   S2
CONECT      C3     4 N1   C4   C5   H3
CONECT      C4     4 S1   C3   H41  H42
CONECT      C5     3 C3   N2   O1
CONECT      N2     3 C5   C6   HN2
CONECT      O1     1 C5
CONECT      C6     4 N2   C7   C8   H6
CONECT      C7     4 C6   C9   H71  H72
CONECT      C8     3 C6   O2   O3
CONECT      O2     2 C8   HO2
CONECT      O3     1 C8
CONECT      C9     4 C7   C10  C18  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      S2     4 N1   C11  O4   O5
CONECT      C11    3 S2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C14 H171 H172 H173
CONECT      O4     1 S2
CONECT      O5     1 S2
CONECT      C18    4 C9  H181 H182 H183
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HO2    1 O2
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    TST             53
HETSYN     TST (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC AC
HETSYN   2 TST ID-L-LEUCINE
HETNAM     TST 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CA
HETNAM   2 TST RBONYL]-AMINO}-PENTANOIC ACID
FORMUL      TST    C18 H26 N2 O5 S2

RESIDUE   TSU     19
CONECT      S      4 O1   O2   O3   C1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C1     3 S    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   H71  H72  H73
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    TSU             19
HETNAM     TSU PARA-TOLUENE SULFONATE
FORMUL      TSU    C7 H8 O3 S1

RESIDUE   TSV     95
CONECT      C1     4 C2   C3   H1   H1A
CONECT      F1     1 C21
CONECT      N1     3 C20  C28  HN1
CONECT      O1     2 C9   C20
CONECT      S1     4 N3   O4   O6   C23
CONECT      C2     4 C1   N2   C3   C4
CONECT      N2     3 C2   C11  HN2
CONECT      O2     1 C20
CONECT      C3     4 C1   C2   C5   H3
CONECT      N3     3 S1   C4   HN3
CONECT      O3     1 C33
CONECT      C4     3 C2   N3   O9
CONECT      N4     3 C12  C31  C35
CONECT      O4     1 S1
CONECT      C5     3 C3   C10  H5
CONECT      N5     3 C15  C33  C34
CONECT      O5     1 C35
CONECT      C6     4 C9   H6   H6A  H6B
CONECT      O6     1 S1
CONECT      C7     4 C9   H7   H7A  H7B
CONECT      O7     1 C11
CONECT      C8     4 C9   H8   H8A  H8B
CONECT      O8     2 C30  C35
CONECT      C9     4 O1   C6   C7   C8
CONECT      O9     1 C4
CONECT      C10    3 C5   C13  H10
CONECT      C11    3 N2   O7   C15
CONECT      C12    3 N4   C24  H12
CONECT      C13    4 C10  C18  H13 H13A
CONECT      C14    3 C16  C17  H14
CONECT      C15    4 N5   C11  C27  H15
CONECT      C16    3 C14  C24  H16
CONECT      C17    3 C14  C21  H17
CONECT      C18    4 C13  C19  H18 H18A
CONECT      C19    4 C18  C22  H19 H19A
CONECT      C20    3 N1   O1   O2
CONECT      C21    3 F1   C17  C26
CONECT      C22    4 C19  C25  H22 H22A
CONECT      C23    4 S1   C29  C32  H23
CONECT      C24    3 C12  C16  C26
CONECT      C25    4 C22  C28  H25 H25A
CONECT      C26    3 C21  C24  C31
CONECT      C27    4 C15  C30  H27 H27A
CONECT      C28    4 N1   C25  C33  H28
CONECT      C29    4 C23  C32  H29 H29A
CONECT      C30    4 O8   C27  C34  H30
CONECT      C31    3 N4   C26  H31
CONECT      C32    4 C23  C29  H32 H32A
CONECT      C33    3 O3   N5   C28
CONECT      C34    4 N5   C30  H34 H34A
CONECT      C35    3 N4   O5   O8
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
END   
HET    TSV             95
HETSYN     TSV ITMN-191; danoprevir
HETNAM     TSV (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amin
HETNAM   2 TSV o]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,
HETNAM   3 TSV 3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyc
HETNAM   4 TSV lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 
HETNAM   5 TSV 4-fluoro-2H-isoindole-2-carboxylate
FORMUL      TSV    C35 H44 F1 N5 O9 S1

RESIDUE   TSX     54
CONECT      O13    1 C5
CONECT      C5     3 O13  N4   N6
CONECT      N4     3 C5   C31  C3
CONECT      C31    4 N4   C32 H311 H312
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32 H331 H332
CONECT      N6     3 C5   C41  C7
CONECT      C41    4 N6   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C42  C44 H431 H432
CONECT      C44    4 C43 H441 H442 H443
CONECT      C7     3 N6   N12  C8
CONECT      N12    2 C7   C11
CONECT      C8     3 C7   C3   N9
CONECT      C3     3 N4   C8   O12
CONECT      O12    1 C3
CONECT      N9     3 C8   C11  H91
CONECT      C11    3 N12  N9   C14
CONECT      C14    4 C11  C21 H141 H142
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  N
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      N      3 C24  C    HN1
CONECT      C      3 N    O    C4
CONECT      O      1 C
CONECT      C4     4 C    H41  H42  H43
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H91    1 N9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN1    1 N
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
END   
HET    TSX             54
HETSYN     TSX 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE
HETNAM     TSX N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-P
HETNAM   2 TSX URIN-8-YLMETHYL)-PHENYL]-ACETAMIDE
FORMUL      TSX    C21 H25 N5 O3

RESIDUE   TSY     16
CONECT      S2     2 S1   H1
CONECT      S1     2 S2   SG
CONECT      SG     2 S1   CB
CONECT      CB     4 SG   CA   HB2  HB3
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 S2
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    TSY             16
HETNAM     TSY (2S)-2-amino-3-trisulfanylpropanoic acid
FORMUL      TSY    C3 H7 N1 O2 S3

RESIDUE   TSZ     10
CONECT      C      3 N1   N2   S
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C    N3   HN2
CONECT      N3     3 N2  HN31 HN32
CONECT      S      1 C
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
END   
HET    TSZ             10
HETSYN     TSZ THIOSEMICARBAZIDE
HETNAM     TSZ HYDRAZINECARBOTHIOAMIDE
FORMUL      TSZ    C1 H5 N3 S1

RESIDUE    TT     68
CONECT      P      4 O1P  O2P  O5'  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  C7
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5A  C6   C5T
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     4 N1   C5   C6T  H6
CONECT      C7     4 O3'  O5R H7C1 H7C2
CONECT      O5R    2 C7   C5R
CONECT      C5R    4 O5R  C4R H5R1 H5R2
CONECT      C4R    4 C5R  O4R  C3R  H4R
CONECT      O4R    2 C4R  C1R
CONECT      C3R    4 C4R  O3R  C2R  H3R
CONECT      O3R    2 C3R  HA
CONECT      C2R    4 C3R  C1R H2R1 H2R2
CONECT      C1R    4 O4R  C2R  N1T  H1R
CONECT      N1T    3 C1R  C2T  C6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5M    4 C5T H5M1 H5M2 H5M3
CONECT      C6T    4 C6   N1T  C5T  H6T
CONECT      C5T    4 C5   C4T  C5M  C6T
CONECT      OXT    2 P    HXT
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6T    1 C6T
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT      H1R    1 C1R
CONECT      HA     1 O3R
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT      H3T    1 N3T
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
xxCONECT      HXT    1 OXT
END   
HET    TT              68
HETNAM     TT  [(1R,3R,4S,9R,10S,12R,15AS,15BR,18BR,18CS)-10-HYDROXY-1
HETNAM   2 TT  5A,15B-DIMETHYL-13,15,16,18-TETRAOXOHEXADECAHYDRO-8H-9,
HETNAM   3 TT  12-EPOXY-1,4-METHANO-2,5,7-TRIOXA-12A,14,17,18A-TETRAAZ
HETNAM   4 TT  ACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-3-YL]METHYL DIHYD
HETNAM   5 TT  ROGEN PHOSPHATE
FORMUL      TT     C21 H29 N4 O13 P1

RESIDUE   TT1     42
CONECT      C26    3 C25  C20  H26
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C23    3 C24  C21  H23
CONECT      C21    3 C23 CL22  C20
CONECT     CL22    1 C21
CONECT      C20    3 C26  C21  C8
CONECT      C8     4 C20  S9   H8   H8A
CONECT      S9     2 C8   C10
CONECT      C10    3 S9   N19  N11
CONECT      N19    2 C10  N18
CONECT      N18    2 N19  C12
CONECT      C12    3 N18  C13  N11
CONECT      C13    3 C12  C17  S14
CONECT      C17    3 C13  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  S14  H15
CONECT      S14    2 C13  C15
CONECT      N11    3 C10  C12  C1
CONECT      C1     4 N11  C2   H1   H1A
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H23    1 C23
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    TT1             42
HETNAM     TT1 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4
HETNAM   2 TT1 H-1,2,4-triazole
FORMUL      TT1    C20 H16 Cl1 N3 S2

RESIDUE   TT2     90
CONECT      C17    4 C20  C16  C13  H17
CONECT      C1     4 C2   C10  O1   H1
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C20    4 C17  C22  C21  H20
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C2     3 C1   C3   C28
CONECT      C3     4 C4   C2   O2   H3
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C28    3 C2   H28 H28A
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C36    4 C35  C31  H36 H36A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C35    4 C36  C37  C38  H35
CONECT      C31    4 C36  C30  C32  H31
CONECT      C8     3 C7   C14  C9
CONECT      C7     3 C8   C6   H7
CONECT      C14    4 C8   C15  C13  H14
CONECT      C9     4 C11  C8   H9   H9A
CONECT      C6     3 C7   C5   H6
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C5     3 C4   C6   C10
CONECT      C13    4 C17  C12  C18  C14
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C29    4 C30  C34  C37  C25
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C34    4 C29  C33  H34 H34A
CONECT      C33    4 C32  C34  C38  H33
CONECT      C37    4 C35  C29  H37 H37A
CONECT      C25    4 C24  C29  O3   H25
CONECT      C38    4 C35  C33  H38 H38A
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      O1     2 C1   HO1
CONECT      H17    1 C17
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H3     1 C3
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H35    1 C35
CONECT      H31    1 C31
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H25    1 C25
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO1    1 O1
END   
HET    TT2             90
HETNAM     TT2 (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[
HETNAM   2 TT2 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-y
HETNAM   3 TT2 l}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      TT2    C35 H52 O3

RESIDUE   TT8     49
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     4 N6   H1   H1A  H1B
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C1   C6   HN6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      SD     2 CG   C5'
CONECT      CG     4 CB   SD   HG   HGA
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 SD   C4'  H5' H5'A
CONECT      OXT    2 C    H22
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H22    1 OXT
END   
HET    TT8             49
HETSYN     TT8 S-(N6-Methyladenosyl)-L-homocysteine
HETNAM     TT8 (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin
HETNAM   2 TT8 -9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]buta
HETNAM   3 TT8 noic acid
FORMUL      TT8    C15 H22 N6 O5 S1

RESIDUE   TTA     45
CONECT      AS     4 C1   C7   C13  C19
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 AS   C8   C12
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 AS   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 AS   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    TTA             45
HETNAM     TTA TETRAPHENYL-ARSONIUM
FORMUL      TTA    C24 H20 As1 1+

RESIDUE   TTB     54
CONECT      C      4 C2   H1   H2   H3A
CONECT      C2     3 C    C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C9
CONECT      C8     3 C7   O    O1
CONECT      O      2 C8   HO
CONECT      O1     1 C8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C4   C9   H10
CONECT      C11    3 C2   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C22
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  C18  C19  C20
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C14  C21  C23  C24
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3A    1 C
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HO     1 O
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    TTB             54
HETSYN     TTB TTNPB
HETNAM     TTB 4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTH
HETNAM   2 TTB ALEN-2-YL)PROP-1-ENYL]BENZOIC ACID
FORMUL      TTB    C24 H28 O2

RESIDUE   TTC     54
CONECT      C25    4 C31  C21 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      C21    4 C25  O24  C16  C20
CONECT      O24    2 C21 H241
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  O23  O22
CONECT      C15    3 C16  C14  C19
CONECT      C17    3 C16  C13 H171
CONECT      O23    1 C20
CONECT      O22    2 C20  C19
CONECT      C14    3 C15  O18  N12
CONECT      C19    4 C15  O22 H191 H192
CONECT      C13    3 C17  N12  C9
CONECT      O18    1 C14
CONECT      N12    3 C14  C13  C11
CONECT      C9     3 C13  C8   N10
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C9   C11  C7
CONECT      N10    2 C9   C5
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 N10  C6   C4
CONECT      C6     3 C7   C5   C1
CONECT      C4     3 C5   C3   H41
CONECT      C1     3 C6   C2   C27
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C1   C3   O26
CONECT      C27    4 C1   N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O26    2 C2  H261
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H241    1 O24
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 O26
END   
HET    TTC             54
HETSYN     TTC TOPOTECAN, HYCAMTIN
HETNAM     TTC (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H
HETNAM   2 TTC -PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12
HETNAM   3 TTC H)-DIONE
FORMUL      TTC    C23 H23 N3 O5

RESIDUE   TTD     69
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4R  H5' H5''
CONECT      C4R    4 C5'  O4'  C3R  H4R
CONECT      O4'    2 C4R  C1'
CONECT      C3R    4 C4R  O3R  C2'  H3R
CONECT      O3R    2 C3R  PB
CONECT      C2'    4 C3R  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C5A  C6   C5T
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C6     4 N1   C5   C6T  H6
CONECT      PB     4 O3R  O5P  O4P  O5R
CONECT      O5P    1 PB
CONECT      O4P    2 PB   H4P
CONECT      O5R    2 PB   C5R
CONECT      C5R    4 O5R  C4' H5R1 H5R2
CONECT      O4R    2 C1R  C4'
CONECT      C2R    4 C1R  C3' H2R1 H2R2
CONECT      C1R    4 O4R  C2R  N1T  H1R
CONECT      N1T    3 C1R  C2T  C6T
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  HT
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    4 C5   C4T  C5M  C6T
CONECT      C5M    4 C5T  H71  H72  H73
CONECT      C6T    4 C6   N1T  C5T  H6T
CONECT      C4'    4 C5R  O4R  C3'  H4'
CONECT      C3'    4 C2R  C4'  O3'  H1
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4R    1 C4R
CONECT      H3R    1 C3R
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H6     1 C6
xxCONECT      H4P    1 O4P
CONECT     H5R1    1 C5R
CONECT     H5R2    1 C5R
CONECT     H2R1    1 C2R
CONECT     H2R2    1 C2R
CONECT      H1R    1 C1R
CONECT      HT     1 N3T
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6T    1 C6T
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT     HO3'    1 O3'
END   
HET    TTD             69
HETSYN     TTD [(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15
HETSYN   2 TTD B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H
HETSYN   3 TTD -1,4-EPOXY-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TET
HETSYN   4 TTD RAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10-
HETSYN   5 TTD YL]METHYL DIHYDROGEN PHOSPHATE
HETNAM     TTD CIS-SYN CYCLOBUTANE THYMINE DIMER
FORMUL      TTD    C20 H28 N4 O15 P2

RESIDUE   TTE     48
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  CC
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      CC     4 PB   PG  HCC1 HCC2
CONECT      PG     4 CC   O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    TTE             48
HETNAM     TTE PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER
FORMUL      TTE    C11 H19 N2 O13 P3

RESIDUE   TTF     19
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   S1   C5
CONECT      S1     2 C3   C4
CONECT      C4     3 C1   S1   H4
CONECT      C5     3 C3   O1   C6
CONECT      O1     1 C5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     3 C6   C8   O2
CONECT      C8     4 C7   F1   F2   F3
CONECT      O2     1 C7
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      F3     1 C8
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    TTF             19
HETSYN     TTF 2-THENOYLTRIFLUOROACETONE
HETNAM     TTF 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE
FORMUL      TTF    C8 H5 F3 O2 S1

RESIDUE   TTG     57
CONECT      C25    4 C31  C21 H251 H252
CONECT      C31    4 C25 H311 H312 H313
CONECT      C21    4 C25  O24  C16  C20
CONECT      O24    2 C21 H241
CONECT      C16    3 C21  C15  C17
CONECT      C20    3 C21  O23  O22
CONECT      C15    3 C16  C14  C19
CONECT      C17    3 C16  C13 H171
CONECT      O23    1 C20
CONECT      O22    2 C20 H22O
CONECT      C14    3 C15  O18  N12
CONECT      C19    4 C15  O19 H191 H192
CONECT      C13    3 C17  N12  C9
CONECT      O18    1 C14
CONECT      N12    3 C14  C13  C11
CONECT      C9     3 C13  C8   N10
CONECT      C11    4 N12  C8  H111 H112
CONECT      C8     3 C9   C11  C7
CONECT      N10    2 C9   C5
CONECT      C7     3 C8   C6   H71
CONECT      C5     3 N10  C6   C4
CONECT      C6     3 C7   C5   C1
CONECT      C4     3 C5   C3   H41
CONECT      C1     3 C6   C2   C27
CONECT      C3     3 C4   C2   H31
CONECT      C2     3 C1   C3   O26
CONECT      C27    4 C1   N28 H271 H272
CONECT      N28    3 C27  C29  C30
CONECT      C29    4 N28 H291 H292 H293
CONECT      C30    4 N28 H301 H302 H303
CONECT      O26    2 C2  H261
CONECT      O19    2 C19 H19O
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H241    1 O24
CONECT     H171    1 C17
CONECT     H22O    1 O22
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H71    1 C7
CONECT      H41    1 C4
CONECT      H31    1 C3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 O26
CONECT     H19O    1 O19
END   
HET    TTG             57
HETSYN     TTG HYDROLYZED PRODUCT OF TOPOTECAN
HETNAM     TTG 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OX
HETNAM   2 TTG O-9,11-DIHYDRO-INDOLIZINO[1,2-B]QUINOLIN-7-YL)-2-HYDROX
HETNAM   3 TTG Y-BUTYRIC ACID
FORMUL      TTG    C23 H25 N3 O6

RESIDUE   TTH     54
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    3 C20  C19  C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C16  C13 H151 H152
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8  HC91 HC92
CONECT      C8     3 C9   C10  C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      C7     3 C8   C6   HC7
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C5     4 C6   C3  HC51 HC52
CONECT      C3     3 C5   C4   C2
CONECT      C4     4 C3  HC41 HC42 HC43
CONECT      C2     3 C3   C1   HC2
CONECT      C1     4 C2  HC11 HC12 HC13
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HC91    1 C9
CONECT     HC92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HC7    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HC43    1 C4
CONECT      HC2    1 C2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
END   
HET    TTH             54
HETNAM     TTH 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE
FORMUL      TTH    C20 H34

RESIDUE   TTI     34
CONECT      O3P    2 P   HO3P
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   TE5
CONECT      C6     4 N1   C5   H6   H6A
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  P
CONECT      P      4 O3P  O5'  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      TE5    1 C5
xxCONECT     HO3P    1 O3P
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO2P    1 O2P
END   
HET    TTI             34
HETSYN     TTI 5-Tellurium-deoxyuridine-5'-phosphate
HETNAM     TTI 2'-deoxy-5-telluroxouridine 5'-(dihydrogen phosphate)
FORMUL      TTI    C9 H13 N2 O8 P1 Te1

RESIDUE   TTL     25
CONECT      OAB    2 CAL  HAB
CONECT      CAL    4 OAB  CAJ  CAK  HAL
CONECT      CAJ    3 CAL  CAF  CAI
CONECT      CAF    3 CAJ  CAD  HAF
CONECT      CAD    3 CAF  CAC  HAD
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAE    3 CAC  CAI  HAE
CONECT      CAI    3 CAJ  CAE  CAG
CONECT      CAG    4 CAI  CAH HAG1 HAG2
CONECT      CAH    4 CAG  CAK HAH1 HAH2
CONECT      CAK    4 CAL  CAH  NAA  HAK
CONECT      NAA    3 CAK HAA1 HAA2
CONECT      HAB    1 OAB
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAK    1 CAK
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    TTL             25
HETSYN     TTL TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHT
HETSYN   2 TTL HALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL
HETNAM     TTL TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL
FORMUL      TTL    C10 H13 N1 O1

RESIDUE   TTM     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C1Q  C4
CONECT      C1Q    4 N3   C2Q  H1Q  H2Q
CONECT      C2Q    4 C1Q  H2   H3Q  H4Q
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5M
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H1Q    1 C1Q
CONECT      H2Q    1 C1Q
CONECT      H2     1 C2Q
CONECT      H3Q    1 C2Q
CONECT      H4Q    1 C2Q
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    TTM             42
HETNAM     TTM N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE
FORMUL      TTM    C12 H19 N2 O8 P1

RESIDUE   TTN     10
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O3   H2
CONECT      C3     3 C2   O4   O5
CONECT      O1     1 C1
CONECT      O2     1 C1
CONECT      O3     2 C2   HO3
CONECT      O4     1 C3
CONECT      O5     1 C3
CONECT      H2     1 C2
CONECT      HO3    1 O3
END   
HET    TTN             10
HETNAM     TTN TARTRONATE
FORMUL      TTN    C3 H2 O5 2-

RESIDUE   TTO     47
CONECT      AS     4 C1   C7   C13  C19
CONECT      C1     3 AS   C2   C6
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   C5   HC4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      C7     3 AS   C8   C12
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 AS   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 AS   C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  O1
CONECT      C22    3 C21  C23  O2
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C21  HO1
CONECT      O2     2 C22  HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC4    1 C4
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      HO1    1 O1
CONECT      HO2    1 O2
END   
HET    TTO             47
HETNAM     TTO (3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM
FORMUL      TTO    C24 H20 As1 O2 1+

RESIDUE   TTP     46
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  HM51 HM52 HM53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT     HM51    1 C5M
CONECT     HM52    1 C5M
CONECT     HM53    1 C5M
CONECT      H6     1 C6
END   
HET    TTP             46
HETNAM     TTP THYMIDINE-5'-TRIPHOSPHATE
FORMUL      TTP    C10 H17 N2 O14 P3

RESIDUE   TTQ     30
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  HD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  O2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  N2
CONECT      O2     2 CZ2  HO2
CONECT      N2     3 CH2 HN21 HN22
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 NE1
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HO2    1 O2
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HXT    1 OXT
END   
HET    TTQ             30
HETNAM     TTQ 6-AMINO-7-HYDROXY-L-TRYPTOPHAN
FORMUL      TTQ    C11 H13 N3 O3

RESIDUE   TTR     30
CONECT      CM     4 CA   CL   HM1  HM2
CONECT      CA     4 CM   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  CL
CONECT      CD2    3 CG   CE2  CE3
CONECT      NE1    3 CD1  CJ1  CE2
CONECT      CJ1    3 NE1  OJ1  CN1
CONECT      OJ1    1 CJ1
CONECT      CN1    4 CJ1  HN1  HN2  HN3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CL     3 CM   CD1  OL
CONECT      OL     1 CL
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HN1    1 CN1
CONECT      HN2    1 CN1
CONECT      HN3    1 CN1
CONECT      HE3    1 CE3
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
END   
HET    TTR             30
HETNAM     TTR 9-ACETYL-2,3,4,9-TETRAHYDRO-1H-CARBAZOL-1-ONE
FORMUL      TTR    C14 H13 N1 O2

RESIDUE   TTS     42
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   OD1  CE1
CONECT      OD1    1 CD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  NE2  CZ
CONECT      NE2    2 CE2  C1
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  C2
CONECT      C6'    3 C1'  C5'  H6'
CONECT      C5'    3 C6'  C4'  H5'
CONECT      C4'    3 C3'  C5'  O1
CONECT      C2     4 C1'  C1   H21  H22
CONECT      C1     4 NE2  C2   H11  H12
CONECT      O1     2 C4'  HO1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H5'    1 C5'
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    TTS             42
HETNAM     TTS 3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6
HETNAM   2 TTS -OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE
FORMUL      TTS    C17 H18 N2 O5

RESIDUE   TTT     43
CONECT      C1     3 C3   O7   N2
CONECT      C3     3 C1   C10  C13
CONECT      C8     3 C11  C14  C5
CONECT      C9     3 C12  C4   H9
CONECT      C10    3 C3   C16  C17
CONECT      C11    3 C8   C12  C18
CONECT      C12    3 C9   C11  H12
CONECT      C13    3 C3   C19  H13
CONECT      C14    3 C8   C20  H14
CONECT      C16    4 C10  H16 H16A H16B
CONECT      C19    3 C13  C21  N01
CONECT      C20    3 C14  C22  H20
CONECT      C21    3 C19  C17  H21
CONECT      C22    3 C20  C18  H22
CONECT      O7     1 C1
CONECT      C17    3 C10  C21  H17
CONECT      N01    3 C19 HN01 HN0A
CONECT      N2     3 C1   C6   HN2
CONECT      C6     4 N2   C01  C5   H6
CONECT      C01    4 C6   H01 H01A H01B
CONECT      C5     3 C8   C6   C4
CONECT      C18    3 C11  C22  H18
CONECT      C4     3 C9   C5   H4
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H17    1 C17
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      HN2    1 N2
CONECT      H6     1 C6
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H18    1 C18
CONECT      H4     1 C4
END   
HET    TTT             43
HETNAM     TTT 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzami
HETNAM   2 TTT de
FORMUL      TTT    C20 H20 N2 O1

RESIDUE   TTX     60
CONECT      C7     4 N1   H71  H72  H73
CONECT      N1     3 C7   C15  C6
CONECT      C15    3 N1   C16  C14
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21 H221
CONECT      C21    3 C22  C20 H211
CONECT      C20    3 C21  C19 H201
CONECT      C19    3 C20  C18 H191
CONECT      C18    3 C17  C19 H181
CONECT      C6     3 N1   O1   C5
CONECT      O1     1 C6
CONECT      C5     4 C6   C4   N2   H51
CONECT      C4     4 C5   C2   H41  H42
CONECT      C2     4 C4   C1   C3   H21
CONECT      C1     4 C2   H11  H12  H13
CONECT      C3     4 C2   H31  H32  H33
CONECT      N2     3 C5   C8  HN21
CONECT      C8     3 N2   O2   C9
CONECT      O2     1 C8
CONECT      C9     4 C8   C10  N3   H91
CONECT      C10    4 C9  H101 H102 H103
CONECT      N3     3 C9   C11  C12
CONECT      C11    4 N3  H111 H112 H113
CONECT      C12    3 N3   O3   C13
CONECT      O3     1 C12
CONECT      C13    4 C12  N4  H131 H132
CONECT      N4     3 C13  C14 HN41
CONECT      C14    3 C15  N4   O4
CONECT      O4     1 C14
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H161    1 C16
CONECT     H221    1 C22
CONECT     H211    1 C21
CONECT     H201    1 C20
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H51    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     HN21    1 N2
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     HN41    1 N4
END   
HET    TTX             60
HETSYN     TTX 0
HETNAM     TTX TENTOXIN
FORMUL      TTX    C22 H30 N4 O4

RESIDUE   TTY     21
CONECT      OAA    2 CAI  H1
CONECT      CAI    3 OAA  OAC  CAK
CONECT      OAC    1 CAI
CONECT      CAK    3 CAI  CAM  CAD
CONECT      CAM    3 CAK  CAJ  CAL
CONECT      CAJ    3 CAM  OAB  CAF
CONECT      OAB    1 CAJ
CONECT      CAF    4 CAJ  CAE  H2   H3
CONECT      CAE    4 CAF  CAG  H4   H5
CONECT      CAG    4 CAE  CAL  H6   H7
CONECT      CAL    3 CAM  CAG  OAH
CONECT      OAH    2 CAL  CAD
CONECT      CAD    3 CAK  OAH  H8
CONECT      H1     1 OAA
CONECT      H2     1 CAF
CONECT      H3     1 CAF
CONECT      H4     1 CAE
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAG
CONECT      H8     1 CAD
END   
HET    TTY             21
HETNAM     TTY 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
FORMUL      TTY    C9 H8 O4

RESIDUE   TTZ     47
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C5  H7C1 H7C2
CONECT      C5     4 C7   O5   C4   C6
CONECT      O5     2 C5   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   S1   C6   H2
CONECT      S1     2 C2   C1
CONECT      C6     4 C5   C2   N1   H6
CONECT      N1     2 C6   C1
CONECT      C1     3 S1   N1   N1'
CONECT      N1'    3 C1   C1'  H1'
CONECT      C1'    4 N1'  C2'  O5'  HC
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HD
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  H6'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  HE
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HF
CONECT      H7     1 O7
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H5     1 O5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      H1'    1 N1'
CONECT      HC     1 C1'
CONECT      H2'    1 C2'
CONECT      HD     1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H4'    1 C4'
CONECT      H6'    1 O6'
CONECT      HE     1 O4'
CONECT      HF     1 O3'
END   
HET    TTZ             47
HETNAM     TTZ N-[(3AS,4R,5S,6S,6AS)-4,5,6-TRIHYDROXY-4-(HYDROXYMETHYL
HETNAM   2 TTZ )-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]THIAZOL-2-Y
HETNAM   3 TTZ L]-ALPHA-D-GLUCOPYRANOSYLAMINE
FORMUL      TTZ    C13 H22 N2 O9 S1

RESIDUE   TU0     21
CONECT      BR     1 C4
CONECT      C4     3 BR   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   O13
CONECT      O13    2 C1   H13
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   S9   H8
CONECT      S9     4 C8   O10  O11  O12
CONECT      O10    2 S9   H10
CONECT      O11    1 S9
CONECT      O12    1 S9
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H13    1 O13
CONECT      H8     1 C8
CONECT      H10    1 O10
END   
HET    TU0             21
HETNAM     TU0 (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID
FORMUL      TU0    C8 H7 Br1 O4 S1

RESIDUE   TUB     86
CONECT      C1     3 C2   C6   O37
CONECT      C2     3 C1   C3   O21
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   C23  H7
CONECT      N8     3 C7   C9   C42
CONECT      C9     4 N8   C10  H9   H9A
CONECT      C10    4 C5   C9   H10 H10A
CONECT      C11    3 C12  C16  O43
CONECT      C12    3 C11  C13  O36
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C11  C15  O34
CONECT      C17    4 C14  C18  H17 H401
CONECT      C18    4 C17  H18  N19 H411
CONECT      C20    4 C15  C35  H20  N19
CONECT      O21    2 C2   C22
CONECT      C22    3 O21  C25  C29
CONECT      C23    4 C7   C24  H23 H23A
CONECT      C24    3 C23  C30  C33
CONECT      C25    3 C22  C26  H25
CONECT      C26    3 C25  C27  C35
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C22  C28  O38
CONECT      C30    3 C24  C31  H30
CONECT      C31    3 C30  C39  H31
CONECT      C32    3 C33  C39  H32
CONECT      C33    3 C24  C32  H33
CONECT      O34    2 C16  C39
CONECT      C35    4 C20  C26  H35 H35A
CONECT      O36    2 C12  C45
CONECT      O37    2 C1   C46
CONECT      O38    2 C29 HO38
CONECT      C39    3 C31  C32  O34
CONECT      C40    4 H40 H40A H40B  N19
CONECT      C41    4 H41 H41A H41B  N19
CONECT      C42    4 N8   H42 H42A H42B
CONECT      O43    2 C11 HO43
CONECT      C45    4 O36  H45 H45A H45B
CONECT      C46    4 O37  H46 H46A H46B
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HO38    1 O38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT     HO43    1 O43
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      N19    4 C18  C20  C40  C41
CONECT     H401    1 C17
CONECT     H411    1 C18
END   
HET    TUB             86
HETSYN     TUB d-tubocurarine
HETNAM     TUB (1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'
HETNAM   2 TUB -trimethyltubocuraran-2'-ium
FORMUL      TUB    C37 H41 N2 O6 1+

RESIDUE   TUC     24
CONECT      C1     3 C2   N1   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C6
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   N1   H5
CONECT      C6     3 C3   C7   O1
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C10    4 C11  O1  H101 H102
CONECT      C11    3 C10  O3   OXT
CONECT      N1     2 C1   C5
CONECT      O1     2 C6   C10
CONECT      O3     1 C11
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      OXT    2 C11  HXT
CONECT      HXT    1 OXT
END   
HET    TUC             24
HETNAM     TUC (isoquinolin-5-yloxy)acetic acid
FORMUL      TUC    C11 H9 N1 O3

RESIDUE   TUD     79
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  H9
CONECT      C10    4 C1   C5   C9   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    1 C24
CONECT      C24    3 C23  O25  N26
CONECT      N26    3 C24  C25  H26
CONECT      C25    4 N26  C26 H251 H252
CONECT      C26    4 C25  S27 H261 H262
CONECT      S27    4 C26  O28  O29  O30
CONECT      O28    1 S27
CONECT      O29    1 S27
CONECT      O30    2 S27  H30
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H26    1 N26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H30    1 O30
END   
HET    TUD             79
HETSYN     TUD 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24
HETSYN   2 TUD -YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE
HETNAM     TUD TAUROCHENODEOXYCHOLIC ACID
FORMUL      TUD    C26 H45 N1 O6 S1

RESIDUE   TUH     47
CONECT      C4     3 C5   C7   C3
CONECT      C5     3 C4   C6   O26
CONECT      C6     3 C5   C1   H6
CONECT      C7     3 C4   N8   N11
CONECT      C13    3 C15  C12  H13
CONECT      C15    3 C13  C16  H15
CONECT      C17    3 C14  C16  C18
CONECT      C20    3 C18  N19  H20
CONECT      C21    4 N19  H21 H21A H21B
CONECT      C22    4 C24  C2   C23  H22
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C1     3 C6   C2   O25
CONECT      C2     3 C22  C1   C3
CONECT      C3     3 C4   C2   H3
CONECT      N8     3 C7   C9   C12
CONECT      C9     3 N8   N10  O27
CONECT      N10    3 C9   N11 HN10
CONECT      N11    2 C7   N10
CONECT      C12    3 C13  N8   C14
CONECT      C14    3 C17  C12  H14
CONECT      C16    3 C15  C17  N19
CONECT      C18    3 C17  C20  H18
CONECT      N19    3 C20  C21  C16
CONECT      C23    4 C22  H23 H23A H23B
CONECT      O25    2 C1  HO25
CONECT      O26    2 C5  HO26
CONECT      O27    1 C9
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H3     1 C3
CONECT     HN10    1 N10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HO25    1 O25
CONECT     HO26    1 O26
END   
HET    TUH             47
HETNAM     TUH 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-
HETNAM   2 TUH indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
FORMUL      TUH    C20 H20 N4 O3

RESIDUE   TUI     51
CONECT      O21    1 C19
CONECT      C19    3 O21  N20  N18
CONECT      N20    3 C19  C22  H20
CONECT      C22    3 N20  S23  N26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  S27  C25
CONECT      S27    2 C24  C28
CONECT      C28    3 S27  N29  C33
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C25    3 C24  N26  H25
CONECT      N26    2 C22  C25
CONECT      N18    3 C19  C17  H18
CONECT      C17    4 N18  C15 H171 H172
CONECT      C15    3 C17  N16  N14
CONECT      N16    2 C15  C12
CONECT      N14    3 C15  C13  H14
CONECT      C13    3 N14  C12  H13
CONECT      C12    3 N16  C13  C3
CONECT      C3     3 C12  C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O7
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     3 C8   O11  O10
CONECT      O11    2 C9   H11
CONECT      O10    1 C9
CONECT      H11    1 O11
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H13    1 C13
CONECT      H14    1 N14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 N18
CONECT      H20    1 N20
CONECT      H25    1 C25
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
END   
HET    TUI             51
HETNAM     TUI 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)ME
HETNAM   2 TUI THYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID
FORMUL      TUI    C21 H18 N6 O4 S2

RESIDUE   TUN     27
CONECT      C2     4 C1  H21C H22C H23C
CONECT      C1     4 C2   O2  H11C H12C
CONECT      O2     2 C1   P
CONECT      P      4 O2   O3   N    OXT
CONECT      O3     1 P
CONECT      N      3 P    C3   C5
CONECT      C3     4 N    C4  H31C H32C
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C5     4 N    C6  H51C H52C
CONECT      C6     4 C5  H61C H62C H63C
CONECT      OXT    2 P    HXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
xxCONECT      HXT    1 OXT
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
END   
HET    TUN             27
HETNAM     TUN ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE
FORMUL      TUN    C6 H16 N1 O3 P1

RESIDUE   TUO     37
CONECT      CAE    3 CAA  CAF  HAE
CONECT      CAA    3 CAE  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAG  HAC
CONECT      CAG    3 CAC  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAN
CONECT      CAN    3 CAF  CAM  CAO
CONECT      CAM    3 CAN  CAL  CAV
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  SAJ  CAT
CONECT      SAJ    4 CAK  OAS  OAD  NAI
CONECT      OAS    1 SAJ
CONECT      OAD    1 SAJ
CONECT      NAI    3 SAJ HNAI HNAA
CONECT      CAT    3 CAK  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAM  CAU  NAW
CONECT      NAW    3 CAV  CAO HNAW
CONECT      CAO    3 CAN  NAW  CAP
CONECT      CAP    3 CAO  OAH  NAQ
CONECT      OAH    1 CAP
CONECT      NAQ    3 CAP  NAR  H13
CONECT      NAR    3 NAQ HNAR  H14
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT     HNAI    1 NAI
CONECT     HNAA    1 NAI
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HNAR    1 NAR
CONECT     HNAW    1 NAW
CONECT      H13    1 NAQ
CONECT      H14    1 NAR
END   
HET    TUO             37
HETNAM     TUO 2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
FORMUL      TUO    C15 H14 N4 O3 S1

RESIDUE   TUR     45
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   CAV
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OAB    2 CAJ HOAB
CONECT      OAC    2 CAK HOAC
CONECT      OAG    2 CAR HOAG
CONECT      OAH    2 CAW HOAH
CONECT      CAJ    4 OAB  CAT  HAJ HAJA
CONECT      CAK    4 OAC  CAW  HAK HAKA
CONECT      OAN    2 CAT  CAW
CONECT      CAR    4 OAG  CAT  CAV  HAR
CONECT      CAT    4 CAJ  OAN  CAR  HAT
CONECT      CAV    4 O1   CAR  CAW  HAV
CONECT      CAW    4 OAH  CAK  OAN  CAV
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAV    1 CAV
END   
HET    TUR             45
HETNAM     TUR 3-O-alpha-D-glucopyranosyl-alpha-D-fructofuranose
FORMUL      TUR    C12 H22 O11

RESIDUE   TUX     71
CONECT      C3G    4 C4G  C2G  O3G  H3G
CONECT      C4G    4 C3G  C5G  O4G  H4G
CONECT      C5G    4 C4G  O5G  C6G  H5G
CONECT      C2G    4 C3G  C1G  CZH  H2G
CONECT      C1G    4 C2G  O5G H1G1 H1G2
CONECT      O5G    2 C5G  C1G
CONECT      O3G    2 C3G  C1A
CONECT      O1A    1 C1A
CONECT      C1A    3 O3G  O1A  C2A
CONECT      C2A    4 C1A  C3A H2A2 H2A3
CONECT      C3A    4 C2A  C4A H3A3 H3A2
CONECT      C4A    4 C3A  C5A H4A2 H4A3
CONECT      C5A    4 C4A  C6A H5A3 H5A2
CONECT      C6A    4 C5A  C7A H6A2 H6A3
CONECT      C7A    4 C6A  C8A H7A3 H7A2
CONECT      C8A    4 C7A  C9A H8A2 H8A3
CONECT      C9A    4 C8A  CAA H9A3 H9A2
CONECT      CAA    4 C9A  CBA HAA2 HAA3
CONECT      CBA    4 CAA  CCA HBA3 HBA2
CONECT      CCA    4 CBA  CDA HCA2 HCA3
CONECT      CDA    4 CCA  CEA HDA3 HDA2
CONECT      CEA    4 CDA HEA1 HEA2 HEA3
CONECT      CZH    4 C2G  CYH HZH2 HZH3
CONECT      CYH    3 CZH  OYH  NXH
CONECT      OYH    1 CYH
CONECT      NXH    3 CYH  OXH HNH1
CONECT      OXH    2 NXH HOH1
CONECT      O4G    2 C4G HOG4
CONECT      C6G    4 C5G  O6G H6G2 H6G3
CONECT      O6G    2 C6G HOG6
CONECT      H3G    1 C3G
CONECT      H4G    1 C4G
CONECT      H5G    1 C5G
CONECT      H2G    1 C2G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H3A3    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A3    1 C5A
CONECT     H5A2    1 C5A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A3    1 C7A
CONECT     H7A2    1 C7A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H9A3    1 C9A
CONECT     H9A2    1 C9A
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HBA3    1 CBA
CONECT     HBA2    1 CBA
CONECT     HCA2    1 CCA
CONECT     HCA3    1 CCA
CONECT     HDA3    1 CDA
CONECT     HDA2    1 CDA
CONECT     HEA1    1 CEA
CONECT     HEA2    1 CEA
CONECT     HEA3    1 CEA
CONECT     HZH2    1 CZH
CONECT     HZH3    1 CZH
CONECT     HNH1    1 NXH
CONECT     HOH1    1 OXH
CONECT     HOG4    1 O4G
CONECT     H6G2    1 C6G
CONECT     H6G3    1 C6G
CONECT     HOG6    1 O6G
END   
HET    TUX             71
HETSYN     TUX TU-514
HETNAM     TUX 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-
HETNAM   2 TUX 3-O-MYRISTOYL-D-GLUCITOL
FORMUL      TUX    C22 H41 N1 O7

RESIDUE   TV4     41
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   N7
CONECT      C3     3 C2   C4   BR8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N9
CONECT      C6     3 N1   C5   H6
CONECT      N7     3 C2   HN7 HN7A
CONECT      BR8    1 C3
CONECT      N9     3 C5   C10  HN9
CONECT      C10    3 N9   O11  C12
CONECT      O11    1 C10
CONECT      C12    3 C10  C13  C17
CONECT      C13    3 C12  C14  F19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  N20
CONECT      C17    3 C12  C16  F18
CONECT      F18    1 C17
CONECT      F19    1 C13
CONECT      N20    3 C16  S21 HN20
CONECT      S21    4 N20  O22  O23  C24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      C24    4 S21  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN20    1 N20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    TV4             41
HETNAM     TV4 N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propyl
HETNAM   2 TV4 sulfonyl)amino]benzamide
FORMUL      TV4    C15 H15 Br1 F2 N4 O3 S1

RESIDUE   TVN     68
CONECT      OBH    2 PBF HOBH
CONECT      PBF    4 OBH  OBI  OBG  OBE
CONECT      OBI    1 PBF
CONECT      OBG    2 PBF HOBG
CONECT      OBE    2 PBF  CBD
CONECT      CBD    3 OBE  CBC  CBJ
CONECT      CBC    3 CBD  CBB  HBC
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  CBK  HBJ
CONECT      CBK    3 CBJ  CBA  HBK
CONECT      CBA    3 CBB  CBK  CAZ
CONECT      CAZ    4 CBA  CAG  HAZ HAZA
CONECT      CAF    4 CAC  CAG  HAF HAFA
CONECT      CAC    3 CAF  OAD  NAB
CONECT      OAD    1 CAC
CONECT      NAB    3 CAC  CAA  H31
CONECT      CAA    4 NAB  HAA HAAA  H32
CONECT      CAG    4 CAZ  CAF  CAH  HAG
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK HNAJ
CONECT      CAK    4 NAJ  CAW  CAL  HAK
CONECT      CAW    4 CAK  CAX  CAY  HAW
CONECT      CAX    4 CAW  HAX HAXA HAXB
CONECT      CAY    4 CAW  HAY HAYA HAYB
CONECT      CAL    3 CAK  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO HNAN
CONECT      CAO    4 NAN  CAT  CAP  HAO
CONECT      CAT    3 CAO  OAV  NAU
CONECT      OAV    1 CAT
CONECT      NAU    3 CAT HNAU HNAA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    3 CAP  OAS  NAR
CONECT      OAS    1 CAQ
CONECT      NAR    3 CAQ HNAR HNAB
xxCONECT     HOBH    1 OBH
xxCONECT     HOBG    1 OBG
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT     HAXB    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT     HAYB    1 CAY
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HNAU    1 NAU
CONECT     HNAA    1 NAU
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT     HNAB    1 NAR
CONECT      H31    1 NAB
CONECT      H32    1 CAA
END   
HET    TVN             68
HETNAM     TVN N-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl
HETNAM   2 TVN ]butanoyl}-L-valyl-L-aspartamide
FORMUL      TVN    C21 H32 N5 O9 P1

RESIDUE   TVP     29
CONECT      O      1 C11
CONECT      C11    3 O    C12  N
CONECT      C12    4 C11 H121 H122 H123
CONECT      N      3 C11  C2   C10
CONECT      C2     4 N    C1   C3   H2
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C10    3 N    C5   C9
CONECT      C5     3 C10  C4   C6
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C5   C7   H6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H2     1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H9     1 C9
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
END   
HET    TVP             29
HETNAM     TVP (2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
FORMUL      TVP    C12 H15 N1 O1

RESIDUE   TWN     67
CONECT      OAG    1 CAE
CONECT      CAE    3 OAG  OAI  CAL
CONECT      OAI    2 CAE  CAJ
CONECT      CAJ    4 OAI  CAM HAJ1 HAJ2
CONECT      CAM    4 CAJ  CAH HAM1 HAM2
CONECT      CAH    4 CAM  CAO  CAB  HAH
CONECT      CAO    4 CAH HAO1 HAO2 HAO3
CONECT      CAB    4 CAH  OAA  CAC  HAB
CONECT      OAA    2 CAB  CAD
CONECT      CAD    4 OAA  CAF HAD1 HAD2
CONECT      CAF    4 CAD  CAN  CAC  HAF
CONECT      CAN    4 CAF HAN1 HAN2 HAN3
CONECT      CAC    4 CAB  CAF  CAK  HAC
CONECT      CAK    4 CAC HAK1 HAK2 HAK3
CONECT      CAL    4 CAE  CAP HAL1 HAL2
CONECT      CAP    4 CAL  CAW HAP1 HAP2
CONECT      CAW    4 CAP  CAS HAW1 HAW2
CONECT      CAS    4 CAW  CAX HAS1 HAS2
CONECT      CAX    4 CAS  CAT HAX1 HAX2
CONECT      CAT    4 CAX  CAU HAT1 HAT2
CONECT      CAU    4 CAT  CAV HAU1 HAU2
CONECT      CAV    4 CAU  CAR HAV1 HAV2
CONECT      CAR    4 CAV  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAY HAQ1 HAQ2
CONECT      CAY    4 CAQ HAY1 HAY2 HAY3
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAB    1 CAB
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAF    1 CAF
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT      HAC    1 CAC
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
END   
HET    TWN             67
HETNAM     TWN (3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRAHYDROFURAN-2-YL]BUT
HETNAM   2 TWN YL LAURATE
FORMUL      TWN    C22 H42 O3

RESIDUE   TWO     23
CONECT      O1     1 C7
CONECT      C7     3 O1   O2   C5
CONECT      O2     2 C7   H1
CONECT      C5     3 C7   C4   C6
CONECT      C4     3 C5   C3   H2
CONECT      C3     3 C4   O4   C2
CONECT      O4     2 C3   C9
CONECT      C9     4 O4   H3   H4   H5
CONECT      C2     3 C3   O3   C1
CONECT      O3     2 C2   C8
CONECT      C8     4 O3   H6   H7   H8
CONECT      C1     3 C2   C6   H9
CONECT      C6     3 C5   C1   H10
CONECT      H1     1 O2
CONECT      H2     1 C4
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C8
CONECT      H9     1 C1
CONECT      H10    1 C6
END   
HET    TWO             23
HETSYN     TWO VERATRIC ACID
HETNAM     TWO 3,4-dimethoxybenzoic acid
FORMUL      TWO    C9 H10 O4

RESIDUE   TWT     68
CONECT      C1     4 C2  H1C1 H1C2 H1C3
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9  H8C1 H8C2
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
END   
HET    TWT             68
HETNAM     TWT DOCOSANE
FORMUL      TWT    C22 H46

RESIDUE   TX1     44
CONECT      C1     3 C2   C6   O20
CONECT      C2     3 C1   C3  BR23
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR24
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O17
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  O18  O19
CONECT      O17    1 C9
CONECT      O18    1 N16
CONECT      O19    1 N16
CONECT      O20    2 C1   C21
CONECT      C21    3 O20  O22  C25
CONECT      O22    1 C21
CONECT     BR23    1 C2
CONECT     BR24    1 C4
CONECT      C25    3 C21  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29 CL31
CONECT     CL31    1 C30
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    TX1             44
HETNAM     TX1 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)p
HETNAM   2 TX1 henyl 2-chlorobenzoate
FORMUL      TX1    C21 H13 Br2 Cl1 N2 O5

RESIDUE   TX2     44
CONECT      P      4 N4   O5'  OP1  OP3
CONECT      S      2 C8'  HS
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      N4     3 P    C7'  HN4
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C7'    4 N4   C8'  H7' H7'A
CONECT      C8'    4 S    C7'  H8' H8'A
CONECT      OP1    1 P
CONECT      HS     1 S
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP3    1 OP3
END   
HET    TX2             44
HETNAM     TX2 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy
HETNAM   2 TX2 midine
FORMUL      TX2    C12 H20 N3 O7 P1 S1

RESIDUE   TX3     45
CONECT      C1     3 C2   C6   O20
CONECT      C2     3 C1   C3  BR18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15 CL17
CONECT     CL17    1 C16
CONECT     BR18    1 C2
CONECT     BR19    1 C4
CONECT      O20    2 C1   C21
CONECT      C21    3 O20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    4 C28  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    TX3             45
HETNAM     TX3 2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)
HETNAM   2 TX3 phenyl 2-methylbenzoate
FORMUL      TX3    C22 H16 Br2 Cl1 N1 O3

RESIDUE   TX4     26
CONECT      O7     1 P
CONECT      P      4 O7   O5   O6   O4
CONECT      O5     2 P    HO5
CONECT      O6     2 P    HO6
CONECT      O4     2 P    C4
CONECT      C4     4 O4   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   O1   N    H1
CONECT      O1     2 C1   HO1
CONECT      N      3 C1   ON   HN
CONECT      ON     2 N    HON
xxCONECT      HO5    1 O5
xxCONECT      HO6    1 O6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      HN     1 N
CONECT      HON    1 ON
END   
HET    TX4             26
HETNAM     TX4 L-THREONOHYDROXAMATE 4-PHOSPHATE
FORMUL      TX4    C4 H12 N1 O8 P1

RESIDUE   TX5     70
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      O1     2 C1   HO1
CONECT      C23    2 C22  C24
CONECT      C24    2 C23  C25
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C25  HO3
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      HO1    1 O1
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO3    1 O3
END   
HET    TX5             70
HETSYN     TX5 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522
HETNAM     TX5 (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6
HETNAM   2 TX5 -METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDEN
HETNAM   3 TX5 E)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
FORMUL      TX5    C27 H40 O3

RESIDUE   TXA     54
CONECT      OXT    2 CX   H1
CONECT      CX     3 OXT  OX   CAX
CONECT      OX     1 CX
CONECT      CAX    4 CX   CBX  NX   H2
CONECT      CBX    4 CAX  CGX  OGX  H3
CONECT      CGX    4 CBX  H4   H5   H6
CONECT      OGX    2 CBX  H7
CONECT      NX     3 CAX  CCA  H8
CONECT      CCA    3 NX   OP2  OCA
CONECT      OP2    2 CCA  P
CONECT      OCA    1 CCA
CONECT      P      4 OP2  OP3  OP1  O5'
CONECT      OP3    2 P    H9
CONECT      OP1    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H10  H11
CONECT      C4'    4 C5'  C3'  O4'  H12
CONECT      C3'    4 C4'  O3'  C2'  H13
CONECT      O3'    2 C3'  H14
CONECT      C2'    4 C3'  O2'  C1'  H15
CONECT      O2'    2 C2'  H16
CONECT      C1'    4 C2'  O4'  N9   H17
CONECT      O4'    2 C4'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H18
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H19  H20
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H21
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 OXT
CONECT      H2     1 CAX
CONECT      H3     1 CBX
CONECT      H4     1 CGX
CONECT      H5     1 CGX
CONECT      H6     1 CGX
CONECT      H7     1 OGX
CONECT      H8     1 NX
CONECT      H9     1 OP3
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 C4'
CONECT      H13    1 C3'
CONECT      H14    1 O3'
CONECT      H15    1 C2'
CONECT      H16    1 O2'
CONECT      H17    1 C1'
CONECT      H18    1 C8
CONECT      H19    1 N6
CONECT      H20    1 N6
CONECT      H21    1 C2
END   
HET    TXA             54
HETNAM     TXA threonylcarbamoyladenylate
FORMUL      TXA    C15 H21 N6 O11 P1

RESIDUE   TXC     43
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OAO
CONECT      O      1 C
CONECT      OAO    2 C    CAI
CONECT      CAI    4 OAO  CAH HAI1 HAI2
CONECT      CAH    4 CAI  OAN HAH1 HAH2
CONECT      OAN    2 CAH  CAJ
CONECT      CAJ    4 OAN  N9  HAJ1 HAJ2
CONECT      N9     3 CAJ  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H21N H22N
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      H8     1 C8
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H1     1 N1
END   
HET    TXC             43
HETSYN     TXC Valacyclovir
HETNAM     TXC 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]eth
HETNAM   2 TXC yl L-valinate
FORMUL      TXC    C13 H20 N6 O4

RESIDUE   TXD     75
CONECT      O7N    1 C7N
CONECT      C7N    3 O7N  N7N  C3N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C3N    4 C7N  C2N  C4N  H3N
CONECT      C2N    4 C3N  N1N H2N1 H2N2
CONECT      C4N    3 C3N  C5N  H4N
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    4 C5N  N1N H6N1 H6N2
CONECT      N1N    3 C2N  C6N C1'A
CONECT     C1'A    4 N1N O4'A C2'A H1'A
CONECT     O4'A    2C1'A C4'A
CONECT     C2'A    4C1'A O2'A C3'A H2'A
CONECT     O2'A    2C2'A HO2A
CONECT     C3'A    4C2'A O3'A C4'A H3'A
CONECT     O3'A    2C3'A HO3A
CONECT     C4'A    4O4'A C3'A C5'A H4'A
CONECT     C5'A    4C4'A O5'A H5'1 H5'2
CONECT     O5'A    2C5'A  PN
CONECT      PN     4O5'A  O1N  O2N  O3
CONECT      O1N    1 PN
CONECT      O2N    2 PN  HO2N
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O2P  O1P  O5'
CONECT      O2P    2 PA  HO2P
CONECT      O1P    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'A H5'B
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 C2'  O4'  N9A  H1'
CONECT      O4'    2 C4'  C1'
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT      H3N    1 C3N
CONECT      H4N    1 C4N
CONECT      H5N    1 C5N
CONECT     H1'A    1C1'A
CONECT     H2'A    1C2'A
CONECT     HO2A    1O2'A
CONECT     H3'A    1C3'A
CONECT     HO3A    1O3'A
CONECT     H4'A    1C4'A
CONECT     H5'1    1C5'A
CONECT     H5'2    1C5'A
xxCONECT     HO2N    1 O2N
xxCONECT     HO2P    1 O2P
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
END   
HET    TXD             75
HETNAM     TXD 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
FORMUL      TXD    C21 H31 N7 O14 P2

RESIDUE   TXF     62
CONECT      O29    2 C26  H29
CONECT      C26    3 O29  C25  C27
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  C23  H24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C23  H28
CONECT      C23    3 C24  C28  C11
CONECT      C11    3 C23  C12  C8
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  H16
CONECT      C8     3 C11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C6   C10  O4
CONECT      O4     2 C5   C3
CONECT      C3     4 O4   C2   H31  H32
CONECT      C2     4 C3   N1  H21A H22A
CONECT      N1     3 C2   C31  C30
CONECT      C31    4 N1  H311 H312 H313
CONECT      C30    4 N1  H301 H302 H303
CONECT      H29    1 O29
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 O16
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    TXF             62
HETSYN     TXF GSK5182
HETNAM     TXF (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-
HETNAM   2 TXF 2-PHENYLPENT-1-ENYL)PHENOL
FORMUL      TXF    C27 H31 N1 O3

RESIDUE   TXI     34
CONECT      N1     3 C6   C8   H1
CONECT      O1     1 C3
CONECT      C1     4 C3   CL1  H2   H3
CONECT      O2     1 C8
CONECT      C2     4 C9   H4   H5   H6
CONECT      C3     3 O1   C1   C4
CONECT      O3     2 C7   H7
CONECT      C4     4 C3   C6   H8   H9
CONECT      O4     2 C10  H10
CONECT      C5     4 C9   H11  H12  H13
CONECT      C6     4 N1   C4   H14  H15
CONECT      C7     4 O3   C8   C9   H16
CONECT      C8     3 N1   O2   C7
CONECT      C9     4 C2   C5   C7   C10
CONECT      C10    4 O4   C9   H17  H18
CONECT      CL1    1 C1
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 O3
CONECT      H8     1 C4
CONECT      H9     1 C4
CONECT      H10    1 O4
CONECT      H11    1 C5
CONECT      H12    1 C5
CONECT      H13    1 C5
CONECT      H14    1 C6
CONECT      H15    1 C6
CONECT      H16    1 C7
CONECT      H17    1 C10
CONECT      H18    1 C10
END   
HET    TXI             34
HETNAM     TXI (2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethyl
HETNAM   2 TXI butanamide
FORMUL      TXI    C10 H18 Cl1 N1 O4

RESIDUE   TXL    111
CONECT      C1     4 C2   C14  C15  O1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   C8   H3
CONECT      C4     4 C3   C5   C20  O3
CONECT      C5     4 C4   C6   O4   H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   O5   H7
CONECT      C8     4 C3   C7   C9   C19
CONECT      C9     3 C8   C10  O6
CONECT      C10    4 C9   C11  O7   H10
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  C18
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C1   C13 H141 H142
CONECT      C15    4 C1   C11  C16  C17
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C12 H181 H182 H183
CONECT      C19    4 C8  H191 H192 H193
CONECT      C20    4 C4   O4  H201 H202
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   C35
CONECT      O3     2 C4   C42
CONECT      O4     2 C5   C20
CONECT      O5     2 C7   HO5
CONECT      O6     1 C9
CONECT      O7     2 C10  HO7
CONECT      O8     2 C13  C21
CONECT      C21    3 O8   O9   C22
CONECT      O9     1 C21
CONECT      C22    4 C21  O10  C23  H22
CONECT      O10    2 C22  HO0
CONECT      C23    4 C22  C24  N1   H23
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N1     3 C23  C30  HN1
CONECT      C30    3 N1   O11  O12
CONECT      O11    1 C30
CONECT      O12    2 C30  C31
CONECT      C31    4 O12  C32  C33  C34
CONECT      C32    4 C31 H321 H322 H323
CONECT      C33    4 C31 H331 H332 H333
CONECT      C34    4 C31 H341 H342 H343
CONECT      C35    3 O2   O13  C36
CONECT      O13    1 C35
CONECT      C36    3 C35  C37  C41
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C36  C40  H41
CONECT      C42    3 O3   O14  C43
CONECT      O14    1 C42
CONECT      C43    4 C42 H431 H432 H433
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT      H22    1 C22
CONECT      HO0    1 O10
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      HN1    1 N1
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
END   
HET    TXL            111
HETNAM     TXL TAXOTERE
FORMUL      TXL    C43 H53 N1 O14

RESIDUE   TXN    127
CONECT      PV     4 O1V  O2V  O3E  O5C
CONECT      PY     4 O1Y  O2Y  O3C  O5D
CONECT      PZ     4 O1Z  O2Z  O3D  O5B
CONECT     O126    2 C3B HO12
CONECT      C1C    4 N1C  C4C  H1C H1CA
CONECT      N1C    3 C1C  C2C  C6C
CONECT      C1D    4 C2D  O4D  N9N  H1D
CONECT      C1E    4 C2E  O4E  N9G  H1E
CONECT      N1G    2 C2G  C6G
CONECT      N1I    2 C2I  C6I
CONECT      N1N    2 C2N  C6N
CONECT      O1V    1 PV
CONECT      O1Y    1 PY
CONECT      O1Z    2 PZ  HO1Z
CONECT      C2C    4 N1C  C3C  H2C H2CA
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D  C6D
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E  C6E
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G HN2G HN2A
CONECT      C2I    3 N1I  N3I  H2I
CONECT      C2N    3 N1N  N2N  N3N
CONECT      N2N    3 C2N HN2N HN2B
CONECT      O2V    2 PV  HO2V
CONECT      O2Y    2 PY  HO2Y
CONECT      O2Z    1 PZ
CONECT      C3B    4O126  C4B  H3B H3BA
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 PY   C3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 PZ   C3D
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 PV   C3E
CONECT      N3G    2 C2G  C4G
CONECT      N3I    2 C2I  C4I
CONECT      N3N    3 C2N  C4N HN3N
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      C4C    4 C1C  C3C  C5C  H4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C1E  C4E
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C4I    3 N3I  C5I  C9I
CONECT      C4N    3 N3N  C5N  N9N
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PZ   C5B
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PV   C5C
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PY   C5D
CONECT      C5E    4 C4E  O5E  H5E H5EA
CONECT      O5E    2 C5E HO5E
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C5I    3 C4I  C6I  N7I
CONECT      C5N    3 C4N  C6N  N7N
CONECT      C6C    4 N1C  C9I  H6C H6CA
CONECT      C6D    4 O2D  H6D H6DA H6DB
CONECT      C6E    4 O2E  H6E H6EA H6EB
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      C6I    3 N1I  C5I  N6I
CONECT      N6I    3 C6I HN6I HN6A
CONECT      C6N    3 N1N  C5N  O6N
CONECT      O6N    1 C6N
CONECT      N7G    2 C5G  C8G
CONECT      N7I    3 C5I  C8I HN7I
CONECT      N7N    2 C5N  C8N
CONECT      C8G    4 N7G  N9G  H8G H8GA
CONECT      C8I    3 N7I  C9I  H8I
CONECT      C8N    3 N7N  N9N  H8N
CONECT      N9G    3 C1E  C4G  C8G
CONECT      C9I    3 C4I  C6C  C8I
CONECT      N9N    3 C1D  C4N  C8N
CONECT     HO12    1O126
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
xxCONECT     HO1Z    1 O1Z
CONECT      H2C    1 C2C
CONECT     H2CA    1 C2C
CONECT      H2D    1 C2D
CONECT      H2E    1 C2E
CONECT     HN2G    1 N2G
CONECT     HN2A    1 N2G
CONECT      H2I    1 C2I
CONECT     HN2N    1 N2N
CONECT     HN2B    1 N2N
xxCONECT     HO2V    1 O2V
xxCONECT     HO2Y    1 O2Y
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H3C    1 C3C
CONECT      H3D    1 C3D
CONECT      H3E    1 C3E
CONECT     HN3N    1 N3N
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT      H4E    1 C4E
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H5E    1 C5E
CONECT     H5EA    1 C5E
CONECT     HO5E    1 O5E
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     H6DB    1 C6D
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     H6EB    1 C6E
CONECT     HN6I    1 N6I
CONECT     HN6A    1 N6I
CONECT      H8G    1 C8G
CONECT     H8GA    1 C8G
CONECT      H8I    1 C8I
CONECT      H8N    1 C8N
CONECT     HN7I    1 N7I
END   
HET    TXN            127
HETNAM     TXN (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-y
HETNAM   2 TXN l)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-ami
HETNAM   3 TXN no-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4
HETNAM   4 TXN -methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]ox
HETNAM   5 TXN y}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)m
HETNAM   6 TXN ethyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methy
HETNAM   7 TXN l)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrog
HETNAM   8 TXN en (S)-phosphate
FORMUL      TXN    C37 H52 N15 O20 P3

RESIDUE   TXP     80
CONECT      O2N    2 PN  HO2N
CONECT      PN     4 O2N  O1N O5'A  O3
CONECT      O1N    1 PN
CONECT     O5'A    2 PN  C5'A
CONECT     C5'A    4O5'A C4'A H5'1 H5'2
CONECT     C4'A    4C5'A C3'A O4'A H4'A
CONECT     C3'A    4C4'A O3'A C2'A H3'A
CONECT     O3'A    2C3'A HO3A
CONECT     C2'A    4C3'A O2'A C1'A H2'A
CONECT     O2'A    2C2'A HO2'
CONECT     C1'A    4C2'A  N1N O4'A H1'A
CONECT      N1N    3C1'A  C6N  C2N
CONECT      C6N    4 N1N  C5N H6N1 H6N2
CONECT      C5N    3 C6N  C4N  H5N
CONECT      C4N    3 C5N  C3N  H4N
CONECT      C3N    4 C4N  C7N  C2N  H3N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H7N1 H7N2
CONECT      C2N    4 N1N  C3N H2N1 H2N2
CONECT     O4'A    2C4'A C1'A
CONECT      O3     2 PN   PA
CONECT      PA     4 O3   O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'A H5'B
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9A  H1'
CONECT      C2'    4 C3'  C1'  O2'  H2'
CONECT      O2'    2 C2'  P2
CONECT      P2     4 O2'  OP3  OP2  OP1
CONECT      OP3    2 P2  HOP3
CONECT      OP2    2 P2  HOP2
CONECT      OP1    1 P2
CONECT      N9A    3 C1'  C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  H8A
xxCONECT     HO2N    1 O2N
CONECT     H5'1    1C5'A
CONECT     H5'2    1C5'A
CONECT     H4'A    1C4'A
CONECT     H3'A    1C3'A
CONECT     HO3A    1O3'A
CONECT     H2'A    1C2'A
CONECT     HO2'    1O2'A
CONECT     H1'A    1C1'A
CONECT     H6N1    1 C6N
CONECT     H6N2    1 C6N
CONECT      H5N    1 C5N
CONECT      H4N    1 C4N
CONECT     H7N1    1 N7N
CONECT     H7N2    1 N7N
CONECT     H2N1    1 C2N
CONECT     H2N2    1 C2N
CONECT      H3N    1 C3N
xxCONECT     HO2A    1 O2A
CONECT     H5'A    1 C5'
CONECT     H5'B    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H2A    1 C2A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H8A    1 C8A
END   
HET    TXP             80
HETNAM     TXP 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHO
HETNAM   2 TXP SPHATE
FORMUL      TXP    C21 H32 N7 O17 P3

RESIDUE   TXQ     28
CONECT      O18    1 C9
CONECT      C9     3 O18  C8   C2
CONECT      C8     3 C9   C13  C7
CONECT      C13    3 C8   O17  C12
CONECT      O17    2 C13 HO17
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C14  H11
CONECT      C14    3 C11  O16  C7
CONECT      O16    2 C14 HO16
CONECT      C7     3 C8   C14  C10
CONECT      C10    3 C7   O19  C1
CONECT      O19    1 C10
CONECT      C2     3 C9   C1   C3
CONECT      C1     3 C10  C2   C6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O20  C6
CONECT      O20    2 C5  HO20
CONECT      C6     3 C1   C5   O15
CONECT      O15    2 C6  HO15
CONECT     HO17    1 O17
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     HO16    1 O16
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     HO20    1 O20
CONECT     HO15    1 O15
END   
HET    TXQ             28
HETSYN     TXQ 1,2,5,8-tetrahydroxy-anthraquinone
HETNAM     TXQ 1,2,5,8-tetrahydroxyanthracene-9,10-dione
FORMUL      TXQ    C14 H8 O6

RESIDUE   TXS     42
CONECT      C21    4 C22  N25  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  H24 H24A
CONECT      N25    3 C21  C24  C5'
CONECT      C5'    4 N25  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      HN3    1 N3
END   
HET    TXS             42
HETSYN     TXS 5'-deoxy-5'-pyrrolidin-1-ylthymidine
HETNAM     TXS 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofu
HETNAM   2 TXS ranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
FORMUL      TXS    C14 H21 N3 O4

RESIDUE   TXT    110
CONECT      C1A    4 C2A  N4B  C7A  H1A
CONECT      C1B    4 C2B  O4C  O5B  H1B
CONECT      C1C    4 C2C  O4D  O5C  H1C
CONECT      C1D    4 C2D  O4E  O5D  H1D
CONECT      C1E    4 O1E  C2E  O5E  H1E
CONECT      O1E    2 C1E HO1E
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      C2B    4 C1B  O2B  C3B  H2B
CONECT      O2B    2 C2B HO2B
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    4 C1E  O2E  C3E  H2E
CONECT      O2E    2 C2E HO2E
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    4 C2E  O3E  C4E  H3E
CONECT      O3E    2 C3E HO3E
CONECT      C4A    4 C3A  O4A  C5A  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C4B    4 C3B  N4B  C5B  H4B
CONECT      N4B    3 C1A  C4B HN4B
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1B  C4C
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1C  C4D
CONECT      C4E    4 C3E  O4E  C5E  H4E
CONECT      O4E    2 C1D  C4E
CONECT      C5A    4 C4A  C6A  C7A  H5A
CONECT      C5B    4 C4B  O5B  C6B  H5B
CONECT      O5B    2 C1B  C5B
CONECT      C5C    4 C4C  O5C  C6C  H5C
CONECT      O5C    2 C1C  C5C
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C5E    4 C4E  O5E  C6E  H5E
CONECT      O5E    2 C1E  C5E
CONECT      C6A    4 C5A  O6A  H6A H6AA
CONECT      O6A    2 C6A HO6A
CONECT      C6B    4 C5B  H6B H6BA H6BB
CONECT      C6C    4 C5C  O6C  H6C H6CA
CONECT      O6C    2 C6C HO6C
CONECT      C6D    4 C5D  O6D  H6D H6DA
CONECT      O6D    2 C6D HO6D
CONECT      C6E    4 C5E  O6E  H6E H6EA
CONECT      O6E    2 C6E HO6E
CONECT      C7A    4 C1A  C5A  H7A H7AA
CONECT      H1A    1 C1A
CONECT      H1B    1 C1B
CONECT      H1C    1 C1C
CONECT      H1D    1 C1D
CONECT      H1E    1 C1E
CONECT     HO1E    1 O1E
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H2B    1 C2B
CONECT     HO2B    1 O2B
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H2E    1 C2E
CONECT     HO2E    1 O2E
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     HO3E    1 O3E
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H4B    1 C4B
CONECT     HN4B    1 N4B
CONECT      H4C    1 C4C
CONECT      H4D    1 C4D
CONECT      H4E    1 C4E
CONECT      H5A    1 C5A
CONECT      H5B    1 C5B
CONECT      H5C    1 C5C
CONECT      H5D    1 C5D
CONECT      H5E    1 C5E
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
CONECT     HO6A    1 O6A
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT     H6BB    1 C6B
CONECT      H6C    1 C6C
CONECT     H6CA    1 C6C
CONECT     HO6C    1 O6C
CONECT      H6D    1 C6D
CONECT     H6DA    1 C6D
CONECT     HO6D    1 O6D
CONECT      H6E    1 C6E
CONECT     H6EA    1 C6E
CONECT     HO6E    1 O6E
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
END   
HET    TXT            110
HETNAM     TXT 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hy
HETNAM   2 TXT droxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1-
HETNAM   3 TXT >4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosy
HETNAM   4 TXT l-(1->4)-alpha-D-glucopyranose
FORMUL      TXT    C31 H55 N1 O23

RESIDUE   TXZ     40
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   S6   H6   H6A
CONECT      S6     2 C6   HS6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   O4P  HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O4P    2 P    CB
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HS6    1 S6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     HOXT    1 OXT
END   
HET    TXZ             40
HETNAM     TXZ O-phosphono-N-(6-sulfanylhexanoyl)-L-threonine
FORMUL      TXZ    C10 H20 N1 O7 P1 S1

RESIDUE   TY0     39
CONECT      N      3 C2   H    H2
CONECT      O      1 C
CONECT      O2     2 C6   C8
CONECT      O3     2 C4   H1
CONECT      C1     4 C2   C5   H3   H4
CONECT      C2     4 N    C1   C    H5
CONECT      C      3 O    C2   C4
CONECT      C4     4 O3   C    H6   H7
CONECT      C5     3 C1   C9   C10
CONECT      C6     3 O2   C11  C12
CONECT      C7     4 C8   H8   H9   H10
CONECT      C8     4 O2   C7   C13  C14
CONECT      C9     3 C5   C11  H11
CONECT      C10    3 C5   C12  H12
CONECT      C11    3 C6   C9   H13
CONECT      C12    3 C6   C10  H14
CONECT      C13    4 C8   H15  H16  H17
CONECT      C14    4 C8   H18  H19  H20
CONECT      H      1 N
CONECT      H1     1 O3
CONECT      H3     1 C1
CONECT      H4     1 C1
CONECT      H5     1 C2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C7
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C9
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C12
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 C13
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H2     1 N
END   
HET    TY0             39
HETSYN     TY0 Z-Phe-Tyr(OBut)-COCHO
HETNAM     TY0 (3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-o
HETNAM   2 TY0 ne
FORMUL      TY0    C14 H21 N1 O3

RESIDUE   TY1     36
CONECT      N      3 CA   H    H2
CONECT      CG     3 CZ   CD1  CD2
CONECT      OH     2 CL   CBL
CONECT      CL     3 OH   CE1  CE2
CONECT      CZ     4 CG   CA   HZ   HZA
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      CBL    4 OH   CAA  CAB  CAC
CONECT      C      3 CA   O    OXT
CONECT      CA     4 N    CZ   C    HA
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CL   CD1  HE1
CONECT      CE2    3 CL   CD2  HE2
CONECT      O      1 C
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HZ     1 CZ
CONECT      HZA    1 CZ
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
END   
HET    TY1             36
HETNAM     TY1 O-tert-butyl-L-tyrosine
FORMUL      TY1    C13 H19 N1 O3

RESIDUE   TY2     26
CONECT      N      3 CA   HN1  HA2
CONECT      CA     4 N    C    CB   HB
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HA1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HA
CONECT      CD2    3 CG   CE2  HC
CONECT      CE1    3 CD1  CZ   HD
CONECT      CE2    3 CD2  CZ   NE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      NE2    3 CE2 HE21 HE22
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HA2    1 N
CONECT      HB     1 CA
CONECT      HA1    1 CB
CONECT      HB2    1 CB
CONECT      HOT    1 OXT
CONECT      HA     1 CD1
CONECT      HC     1 CD2
CONECT      HD     1 CE1
CONECT     HE21    1 NE2
CONECT     HE22    1 NE2
CONECT      HH     1 OH
END   
HET    TY2             26
HETNAM     TY2 3-AMINO-L-TYROSINE
FORMUL      TY2    C9 H12 N2 O3

RESIDUE   TY3     25
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   OE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OE2    2 CE2  HE2
CONECT      OXT    2 C    HOT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HOT    1 OXT
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 OE2
CONECT      HH     1 OH
END   
HET    TY3             25
HETNAM     TY3 3-HYDROXY-L-TYROSINE
FORMUL      TY3    C9 H11 N1 O4

RESIDUE   TY4     45
CONECT      C1     3 C2   C6   O20
CONECT      C2     3 C1   C3   C18
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5  BR19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   N8   H7   H7A
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15 CL17
CONECT     CL17    1 C16
CONECT      C18    4 C2   H18 H18A H18B
CONECT     BR19    1 C4
CONECT      O20    2 C1   C21
CONECT      C21    3 O20  O22  C23
CONECT      O22    1 C21
CONECT      C23    3 C21  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27 CL30
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27 CL29
CONECT     CL29    1 C28
CONECT     CL30    1 C26
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    TY4             45
HETNAM     TY4 4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-m
HETNAM   2 TY4 ethylphenyl 2,4-dichlorobenzoate
FORMUL      TY4    C22 H15 Br1 Cl3 N1 O3

RESIDUE   TY5     37
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   H32
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   H41 H41A
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  H43
CONECT      CE2    3 CD2  CZ   H44
CONECT      CZ     3 CE2  CE1  OH
CONECT      CE1    3 CZ   CD1  H46
CONECT      CD1    3 CG   CE1  H47
CONECT      OH     2 CZ   C49
CONECT      C49    4 OH   C50  H49 H49A
CONECT      C50    3 C49  C51  C55
CONECT      C51    3 C50  C52  H51
CONECT      C52    3 C51  C53  H52
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  H54
CONECT      C55    3 C50  C54  H55
CONECT      H32    1 CA
CONECT      H      1 N
CONECT      H41    1 CB
CONECT     H41A    1 CB
CONECT      H43    1 CD2
CONECT      H44    1 CE2
CONECT      H46    1 CE1
CONECT      H47    1 CD1
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H51    1 C51
CONECT      H52    1 C52
CONECT      H53    1 C53
CONECT      H54    1 C54
CONECT      H55    1 C55
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    TY5             37
HETNAM     TY5 O-benzyl-L-tyrosine
FORMUL      TY5    C16 H17 N1 O3

RESIDUE   TY8     28
CONECT      C      3 CA   O    OXT
CONECT      N      3 CA   HN   HNA
CONECT      C1     3 C2   C6   CB
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   O2A
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   O4A
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H4
CONECT      C6     3 C1   C5   H6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 C1   CA   HB   HBA
CONECT      O2A    2 O2  HO2A
CONECT      O4A    2 O4  HO4A
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H3     1 C3
CONECT      H4     1 O5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HO2A    1 O2A
CONECT     HO4A    1 O4A
CONECT      HXT    1 OXT
END   
HET    TY8             28
HETNAM     TY8 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
FORMUL      TY8    C9 H11 N1 O7

RESIDUE   TY9     28
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      C1     3 C2   C6   CB
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   O3A
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   O4A
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   H61
CONECT      C6     3 C1   C5   H6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 C1   CA   HB   HBA
CONECT      O3A    2 O3  HO3A
CONECT      O4A    2 O4  HO4A
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      H61    1 O5
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HO3A    1 O3A
CONECT     HO4A    1 O4A
CONECT      HXT    1 OXT
END   
HET    TY9             28
HETNAM     TY9 3,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine
FORMUL      TY9    C9 H11 N1 O7

RESIDUE   TYA     58
CONECT      OPP    2 P    C
CONECT      P      4 OPP  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H61  H62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      NH2    3 CA   HN1  HN2
CONECT      CA     4 NH2  C    CB   HA
CONECT      C      4 OPP  CA   H1   H2A
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H2     1 C2
CONECT      HN1    1 NH2
CONECT      HN2    1 NH2
CONECT      HA     1 CA
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    TYA             58
HETNAM     TYA PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL EST
HETNAM   2 TYA ER ADENOSIN-5'YL ESTER
FORMUL      TYA    C19 H24 N6 O8 P1 1-

RESIDUE   TYB     23
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    HC
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HC     1 C
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    TYB             23
HETNAM     TYB TYROSINAL
FORMUL      TYB    C9 H11 N1 O2

RESIDUE   TYC     25
CONECT      N      3 CA   H0   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      OH     2 CZ   HH
CONECT      CZ     3 CE1  CE2  OH
CONECT      NXT    3 C   HT21 HT22
CONECT      H0     1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT     HT21    1 NXT
CONECT     HT22    1 NXT
END   
HET    TYC             25
HETNAM     TYC L-TYROSINAMIDE
FORMUL      TYC    C9 H12 N2 O2

RESIDUE   TYD     41
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H51  H52  H53
CONECT      C6     3 N1   C5   H6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H51    1 C5M
CONECT      H52    1 C5M
CONECT      H53    1 C5M
CONECT      H6     1 C6
END   
HET    TYD             41
HETNAM     TYD THYMIDINE-5'-DIPHOSPHATE
FORMUL      TYD    C10 H16 N2 O11 P2

RESIDUE   TYE     25
CONECT      C      4 O    CA   H    HA
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    TYE             25
HETSYN     TYE tyrosinol
HETNAM     TYE 4-[(2S)-2-amino-3-hydroxypropyl]phenol
FORMUL      TYE    C9 H13 N1 O2

RESIDUE   TYF     23
CONECT      O2     1 C1
CONECT      C1     3 O2   O1   C2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C7   HO3
CONECT      C4     3 C3   C5   C9
CONECT      O4     2 C2   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O3   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    TYF             23
HETNAM     TYF (2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
FORMUL      TYF    C9 H10 O4

RESIDUE   TYI     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   I1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   I2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      I1     1 CE1
CONECT      I2     1 CE2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYI             24
HETNAM     TYI 3,5-DIIODOTYROSINE
FORMUL      TYI    C9 H9 I2 N1 O3

RESIDUE   TYJ     29
CONECT      N      3 CA   CN   H2
CONECT      CA     4 N    C    CB7  HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CN     4 N   HCN1 HCN2 HCN3
CONECT      CB7    4 CA   CG5 HB14 HB26
CONECT      CG5    3 CB7 CD12 CD21
CONECT     CD12    3 CG5 CE11  OG1
CONECT     CD21    3 CG5 CE21 HD23
CONECT     CE11    3CD12  CZ1 HE12
CONECT     CE21    3CD21  CZ1  OZ
CONECT      CZ1    3CE11 CE21  OH1
CONECT      OZ     2CE21  HOZ
CONECT      OH1    2 CZ1  HO1
CONECT      HA     1 CA
CONECT     HCN1    1 CN
CONECT     HCN2    1 CN
CONECT     HCN3    1 CN
CONECT     HB14    1 CB7
CONECT     HB26    1 CB7
CONECT     HD23    1CD21
CONECT     HE12    1CE11
CONECT      HOZ    1 OZ
CONECT      HO1    1 OH1
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      OG1    2CD12  HG1
CONECT      HXT    1 OXT
CONECT      HG1    1 OG1
END   
HET    TYJ             29
HETNAM     TYJ 2,5-dihydroxy-N-methyl-L-tyrosine
FORMUL      TYJ    C10 H13 N1 O5

RESIDUE   TYK    141
CONECT      C19    4 C20  C6  H191 H192
CONECT      C20    3 C19  O20  H20
CONECT      O20    1 C20
CONECT      C1     3 C2   O1   O15
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C19  C5   C7   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C21  H8
CONECT      C9     3 C8   C10  O9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C22
CONECT      C13    3 C12  C14  H13
CONECT      C14    4 C13  C15  C23  H14
CONECT      C15    4 C14  C16  O15  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C21    4 C8  H211 H212 H213
CONECT      C22    4 C12 H221 H222 H223
CONECT      C23    4 C14  O1C H231 H232
CONECT      O1     1 C1
CONECT      O3     2 C3   H03
CONECT      O9     1 C9
CONECT      O15    2 C1   C15
CONECT      C1A    4 C2A  O1A  O5A HC1A
CONECT      C2A    4 C1A  C3A  O2A HC2A
CONECT      C3A    4 C2A  C4A  N3A HC3A
CONECT      C4A    4 C3A  C5A  O4A HC4A
CONECT      C5A    4 C4A  C6A  O5A HC5A
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A H02A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O4A    2 C4A  C1B
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 O4A  C2B  O5B HC1B
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B HC4B
CONECT      C5B    4 C4B  C6B  O5B HC5B
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      O3B    2 C3B H03B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      C1C    4 C2C  O1C  O5C HC1C
CONECT      C2C    4 C1C  C3C  O2C HC2C
CONECT      C3C    4 C2C  C4C  O3C HC3C
CONECT      C4C    4 C3C  C5C  O4C HC4C
CONECT      C5C    4 C4C  C6C  O5C HC5C
CONECT      C6C    4 C5C H6C1 H6C2 H6C3
CONECT      C7C    4 O2C H7C1 H7C2 H7C3
CONECT      C8C    4 O3C H8C1 H8C2 H8C3
CONECT      O1C    2 C23  C1C
CONECT      O2C    2 C2C  C7C
CONECT      O3C    2 C3C  C8C
CONECT      O4C    2 C4C H04C
CONECT      O5C    2 C1C  C5C
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H03    1 O3
CONECT     HC1A    1 C1A
CONECT     HC2A    1 C2A
CONECT     HC3A    1 C3A
CONECT     HC4A    1 C4A
CONECT     HC5A    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     H02A    1 O2A
CONECT     HC1B    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     HC4B    1 C4B
CONECT     HC5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     H03B    1 O3B
CONECT     HO4B    1 O4B
CONECT     HC1C    1 C1C
CONECT     HC2C    1 C2C
CONECT     HC3C    1 C3C
CONECT     HC4C    1 C4C
CONECT     HC5C    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H6C3    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT     H7C3    1 C7C
CONECT     H8C1    1 C8C
CONECT     H8C2    1 C8C
CONECT     H8C3    1 C8C
CONECT     H04C    1 O4C
END   
HET    TYK            141
HETNAM     TYK TYLOSIN
FORMUL      TYK    C46 H77 N1 O17

RESIDUE   TYL     20
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   C    HN
CONECT      C      3 N    CM   O
CONECT      CM     4 C    HM1  HM2  HM3
CONECT      O4     2 C4   HO4
CONECT      O      1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN     1 N
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HO4    1 O4
END   
HET    TYL             20
HETNAM     TYL N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
FORMUL      TYL    C8 H9 N1 O2

RESIDUE   TYM     61
CONECT      P      4 O1P  O2P  O5'  OPP
CONECT      O1P    2 P   H1PO
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3' H4'C
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2' H1'C
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   HC2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   HC8
CONECT      C2'    4 C1'  O2'  C3' H2'C
CONECT      O2'    2 C2' H2'O
CONECT      C3'    4 C4'  C2'  O3' H3'C
CONECT      O3'    2 C3' H3'O
CONECT      NH3    3 CA  HH31 HH32
CONECT      CA     4 NH3  CB   C    HCA
CONECT      CB     4 CA   CG  HCB1 HCB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  CE3
CONECT      CE2    3 CD2  NE1  CZ2
CONECT      CE3    3 CD2  CZ3 HE3C
CONECT      CD1    3 CG   NE1 HD1C
CONECT      NE1    3 CE2  CD1 HE1N
CONECT      CZ2    3 CE2  CH2 HZ2C
CONECT      CZ3    3 CE3  CH2 HZ3C
CONECT      CH2    3 CZ2  CZ3 HH2C
CONECT      C      3 CA   O    OPP
CONECT      O      1 C
CONECT      OPP    2 P    C
xxCONECT     H1PO    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'C    1 C4'
CONECT     H1'C    1 C1'
CONECT      HC2    1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HC8    1 C8
CONECT     H2'C    1 C2'
CONECT     H2'O    1 O2'
CONECT     H3'C    1 C3'
CONECT     H3'O    1 O3'
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT      HCA    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HE3C    1 CE3
CONECT     HD1C    1 CD1
CONECT     HE1N    1 NE1
CONECT     HZ2C    1 CZ2
CONECT     HZ3C    1 CZ3
CONECT     HH2C    1 CH2
END   
HET    TYM             61
HETNAM     TYM TRYPTOPHANYL-5'AMP
FORMUL      TYM    C21 H24 N7 O8 P1

RESIDUE   TYN     39
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OC
CONECT      OC     2 CZ   C5
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      O1     2 N1   N2
CONECT      N1     3 O1   C1   HN1
CONECT      N2     3 O1   C6   HN2
CONECT      N3     3 C2  HN31 HN32
CONECT      C1     3 N1   C2   C6
CONECT      C2     3 N3   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 OC   C4   C6
CONECT      C6     3 N2   C1   C5
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HXT    1 OXT
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H3     1 C3
CONECT      H4     1 C4
END   
HET    TYN             39
HETNAM     TYN AMINOBENZOFURAZAN-O-TYROSINE
FORMUL      TYN    C15 H16 N4 O4

RESIDUE   TYO     28
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  OE1  HE1
CONECT      OE1    2 CE1 HOE1
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  OH   HZ
CONECT      OH     2 CZ   OH1
CONECT      OH1    2 OH  HOH1
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT     HOE1    1 OE1
CONECT     HD21    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT     HOH1    1 OH1
CONECT      HXT    1 OXT
END   
HET    TYO             28
HETNAM     TYO (4Z,6E)-2-AMINO-7-HYDROPEROXY-4-[(E)-2-HYDROXYVINYL]HEP
HETNAM   2 TYO TA-4,6-DIENOIC ACID
FORMUL      TYO    C9 H13 N1 O5

RESIDUE   TYP     35
CONECT      N      3 CA   CP   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NP
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      NP     3 C    CAP  CDP
CONECT      CAP    4 NP   CP   CBP  HAP
CONECT      CP     3 N    CAP  OP
CONECT      OP     1 CP
CONECT      CBP    4 CAP  CGP HBP1 HBP2
CONECT      CGP    4 CBP  CDP HGP1 HGP2
CONECT      CDP    4 NP   CGP HDP1 HDP2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HH     1 OH
CONECT      HAP    1 CAP
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HGP1    1 CGP
CONECT     HGP2    1 CGP
CONECT     HDP1    1 CDP
CONECT     HDP2    1 CDP
END   
HET    TYP             35
HETSYN     TYP (3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRA
HETSYN   2 TYP ZINE-1,4-DIONE
HETNAM     TYP CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR
FORMUL      TYP    C14 H16 N2 O3

RESIDUE   TYQ     27
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OZ
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N5
CONECT      CZ     3 CE1  CE2  OH
CONECT      OZ     2 CD1  HZ
CONECT      N5     3 CE2 HN51 HN52
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HZ     1 OZ
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYQ             27
HETNAM     TYQ 3-AMINO-6-HYDROXY-TYROSINE
FORMUL      TYQ    C9 H12 N2 O4

RESIDUE   TYR     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYR             24
HETNAM     TYR TYROSINE
FORMUL      TYR    C9 H11 N1 O3

RESIDUE   TYS     28
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   S
CONECT      S      4 OH   O1   O2   O3
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O3     2 S    HO3
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO3    1 O3
CONECT      HXT    1 OXT
END   
HET    TYS             28
HETNAM     TYS O-SULFO-L-TYROSINE
FORMUL      TYS    C9 H11 N1 O6 S1

RESIDUE   TYT     44
CONECT      N1     3 C1   H1   H2
CONECT      C1     4 N1   C2   C3   H3
CONECT      C2     3 C1   O1   O2
CONECT      O1     2 C2   H19
CONECT      O2     1 C2
CONECT      C3     4 C1   C4   H4   H5
CONECT      C4     4 C3   C5   C18  H6
CONECT      C5     3 C4   O3   C6
CONECT      O3     1 C5
CONECT      C6     3 C5   C7   H7
CONECT      C7     3 C6   O4   C8
CONECT      O4     2 C7   H20
CONECT      C8     3 C7   N2   C18
CONECT      N2     2 C8   C9
CONECT      C9     4 N2   C10  C11  H8
CONECT      C10    4 C9   C11  H9   H10
CONECT      C11    4 C9   C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H12
CONECT      C14    3 C13  C15  H13
CONECT      C15    3 C14  C16  H14
CONECT      C16    3 C15  C17  H15
CONECT      C17    3 C12  C16  H16
CONECT      C18    4 C4   C8   H17  H18
CONECT      H1     1 N1
CONECT      H2     1 N1
CONECT      H3     1 C1
CONECT      H19    1 O1
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C6
CONECT      H20    1 O4
CONECT      H8     1 C9
CONECT      H9     1 C10
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C13
CONECT      H13    1 C14
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C17
CONECT      H17    1 C18
CONECT      H18    1 C18
END   
HET    TYT             44
HETSYN     TYT 2-AMINO-3-[4-HYDROXY-6-OXO-3-(2-PHENYL-CYCLOPROPYLIMINO
HETSYN   2 TYT )-CYCLOHEXA-1,4-DIENYL]-PROPIONIC ACID
HETNAM     TYT TYROSINE DERIVATIVE
FORMUL      TYT    C18 H20 N2 O4

RESIDUE   TYU     33
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     4 N1   C5   H61  H62
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C6   C4   H51  H52
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
END   
HET    TYU             33
HETSYN     TYU 1-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)
HETSYN   2 TYU -4- HYDROXY-TETRAHYDRO-PYRIMIDIN-2-ONE
HETNAM     TYU TETRAHYDROURIDINE
FORMUL      TYU    C9 H16 N2 O6

RESIDUE   TYV     22
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO4    1 O4
END   
HET    TYV             22
HETNAM     TYV TYVELOSE
FORMUL      TYV    C6 H12 O4

RESIDUE   TYW     26
CONECT      C      4 O    CA   OXT  H1
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 O
CONECT      HXT    1 OXT
CONECT      H1     1 C
END   
HET    TYW             26
HETNAM     TYW (2S)-2-amino-3-(4-hydroxyphenyl)propane-1,1-diol
FORMUL      TYW    C9 H13 N1 O3

RESIDUE   TYX     31
CONECT      N      3 CA  HN1A  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   C8
CONECT      C6     3 C5   C1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C7     3 C8   O1   N1
CONECT      C8     4 SG   C7   H81  H82
CONECT      C3     3 C4   N1   C2
CONECT      C1     3 C6   C2   H1
CONECT      O1     1 C7
CONECT      N1     3 C7   C3   HN1
CONECT      C2     3 C3   C1   H2
CONECT      OXT    2 C   HOXT
CONECT     HN1A    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT     HOXT    1 OXT
END   
HET    TYX             31
HETNAM     TYX S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      TYX    C11 H14 N2 O3 S1

RESIDUE   TYY     25
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  OZ
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   N5
CONECT      CZ     3 CE1  CE2  OH
CONECT      OZ     1 CD1
CONECT      N5     2 CE2  HN5
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HN5    1 N5
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    TYY             25
HETNAM     TYY 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANIN
HETNAM   2 TYY E
FORMUL      TYY    C9 H10 N2 O4

RESIDUE   TYZ     22
CONECT      O1     1 C7
CONECT      O2     2 C7   H1
CONECT      C7     3 O1   O2   C3
CONECT      C3     3 C7   C4   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   N
CONECT      C1     3 C6   C2   HA
CONECT      C2     3 C3   C1   H2
CONECT      C8     3 N    O4   C9
CONECT      N      3 C6   C8   HN
CONECT      O4     1 C8
CONECT      C9     4 C8  H9C1 H9C2 H9C3
CONECT      H1     1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HA     1 C1
CONECT      H2     1 C2
CONECT      HN     1 N
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    TYZ             22
HETNAM     TYZ PARA ACETAMIDO BENZOIC ACID
FORMUL      TYZ    C9 H9 N1 O3

RESIDUE   TZ1     34
CONECT      C1     3 C2   C6   H1
CONECT      N1     2 C2   C7
CONECT      O1     1 C12
CONECT      S1     2 C9   C10
CONECT      CL1    1 C6
CONECT      C2     3 C1   N1   C3
CONECT      N2     2 N3   C11
CONECT      S2     2 C10  C11
CONECT      C3     3 C2   C4   C9
CONECT      N3     2 N2   C10
CONECT      S3     2 C13  C16
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 C11  C12  HN4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   CL1  C5
CONECT      C7     3 N1   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 S1   C3   C8
CONECT      C10    3 S1   S2   N3
CONECT      C11    3 N2   S2   N4
CONECT      C12    3 O1   N4   C13
CONECT      C13    3 S3   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 S3   C15  H16
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    TZ1             34
HETNAM     TZ1 N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol
HETNAM   2 TZ1 -2-yl}thiophene-2-carboxamide
FORMUL      TZ1    C16 H9 Cl1 N4 O1 S3

RESIDUE   TZ4     95
CONECT      N3     3 C19 HN31 HN32
CONECT      C19    3 N3   C18  C15
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C14  C4
CONECT      C14    3 C16  C15  C7
CONECT      C15    3 C19  C14  H15
CONECT      C7     3 C14  C8   N2
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C4     3 C16  C3   C6
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N1   C5
CONECT      N1     3 C1  HN11 HN12
CONECT      C6     3 C4   C5   N2
CONECT      C5     3 C1   C6   H5
CONECT      N2     3 C7   C6   C20
CONECT      C20    4 N2   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N4   C27
CONECT      N4     2 C26  N5
CONECT      N5     2 N4   N6
CONECT      N6     3 N5   C27  C28
CONECT      C27    3 C26  N6   H27
CONECT      C28    4 N6   C29 H281 H282
CONECT      C29    4 C28  N7  H291 H292
CONECT      N7     3 C29  C30  HN7
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42 H381 H382
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C38  C41 H421 H422
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H15    1 C15
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H5     1 C5
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN7    1 N7
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    TZ4             95
HETNAM     TZ4 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-
HETNAM   2 TZ4 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHE
HETNAM   3 TZ4 NANTHRIDINIUM
FORMUL      TZ4    C42 H45 N8 1+

RESIDUE   TZ5     95
CONECT      N2     3 C8  HN21 HN22
CONECT      C8     3 N2   C7   C19
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C18  C4
CONECT      C19    3 C8   C18  H19
CONECT      C18    3 C5   C19  N3
CONECT      N3     3 C18  C11  C20
CONECT      C11    3 N3   C12  C10
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C10    3 C11  C9   C4
CONECT      C9     3 C10  C1   H9
CONECT      C4     3 C5   C10  C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C9   C2   N1
CONECT      N1     3 C1  HN11 HN12
CONECT      C20    4 N3   C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N4   C27
CONECT      N4     3 C26  N5   C28
CONECT      N5     2 N4   N6
CONECT      N6     2 N5   C27
CONECT      C27    3 C26  N6   H27
CONECT      C28    4 N4   C29 H281 H282
CONECT      C29    4 C28  N7  H291 H292
CONECT      N7     3 C29  C30  HN7
CONECT      C30    3 N7   C31  C39
CONECT      C31    3 C30  C32  C33
CONECT      C32    3 C31  C36  H32
CONECT      C33    3 C31  C34  N8
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      N8     2 C33  C37
CONECT      C37    3 N8   C38  C39
CONECT      C38    4 C37  C42 H381 H382
CONECT      C39    3 C30  C37  C40
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C38  C41 H421 H422
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H19    1 C19
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H9     1 C9
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      HN7    1 N7
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    TZ5             95
HETNAM     TZ5 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-
HETNAM   2 TZ5 ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHE
HETNAM   3 TZ5 NANTHRIDINIUM
FORMUL      TZ5    C42 H45 N8 1+

RESIDUE   TZA     30
CONECT      NH     3 CZ  HNH1 HNH2
CONECT      CZ     4 NH   CE2  CE1  HCZ
CONECT      CE2    3 CZ   CD2 HE22
CONECT      CD2    3 CE2  CG  HD22
CONECT      CE1    3 CZ   CD1 HE11
CONECT      CD1    3 CE1  CG  HD11
CONECT      CG     4 CD2  CD1  CX   HCG
CONECT      CX     4 CG   CB  HCX1 HCX2
CONECT      CB     4 CX   CA  HCB1 HCB2
CONECT      CA     4 CB   N    C    HCA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      O2     2 C    HO2
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HCZ    1 CZ
CONECT     HE22    1 CE2
CONECT     HD22    1 CD2
CONECT     HE11    1 CE1
CONECT     HD11    1 CD1
CONECT      HCG    1 CG
CONECT     HCX1    1 CX
CONECT     HCX2    1 CX
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT      HCA    1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO2    1 O2
END   
HET    TZA             30
HETSYN     TZA 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
HETNAM     TZA TRANS-AMICLENOMYCIN
FORMUL      TZA    C10 H16 N2 O2

RESIDUE   TZB     22
CONECT      C31    3 C41  C21  HC3
CONECT      C41    4 C31  HC1  HC2 HC3A
CONECT      C21    3 C31  N    C2
CONECT      N      3 C21  HN1  HN2
CONECT      C2     3 C21  S6   N1
CONECT      S6     2 C2   C4
CONECT      C4     4 S6   C5  HC41 HC42
CONECT      C5     4 C4   C6   N1   HC5
CONECT      O7     1 C6
CONECT      C6     3 C5   O7   O71
CONECT      N1     2 C2   C5
CONECT      O71    2 C6   HO'
CONECT      HC3    1 C31
CONECT      HC1    1 C41
CONECT      HC2    1 C41
CONECT     HC3A    1 C41
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT      HO'    1 O71
END   
HET    TZB             22
HETNAM     TZB (4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZO
HETNAM   2 TZB LE-4-CARBOXYLIC ACID
FORMUL      TZB    C7 H10 N2 O2 S1

RESIDUE   TZC     14
CONECT      N1     3 N2   C5   C6
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N1   N4   H5
CONECT      C6     3 N1   N7   N8
CONECT      N7     3 C6  HN71 HN72
CONECT      N8     3 C6  HN81 HN82
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    TZC             14
HETNAM     TZC 1,2,4-TRIAZOLE-CARBOXAMIDINE
FORMUL      TZC    C3 H6 N5 1+

RESIDUE   TZD     45
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C35
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C35    4 C5'  N3  H351 H352
CONECT      N3     3 C35  C2   C4
CONECT      C2     3 N3   OC2  S1
CONECT      OC2    1 C2
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C5A
CONECT      C4     3 N3   C5   C4A
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  O5G H5B1 H5B2
CONECT      O5G    2 C5B  P1
CONECT      P1     4 O5G  O11  O12  O13
CONECT      O11    2 P1   P2
CONECT      O12    1 P1
CONECT      O13    2 P1   H13
CONECT      P2     4 O11  O21  O22  O23
CONECT      O21    2 P2   H21
CONECT      O22    1 P2
CONECT      O23    2 P2   H23
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
xxCONECT      H13    1 O13
xxCONECT      H21    1 O21
xxCONECT      H23    1 O23
END   
HET    TZD             45
HETSYN     TZD THIAMIN THIAZOLONE DIPHOSPHATE
HETNAM     TZD 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-
HETNAM   2 TZD 2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DI
HETNAM   3 TZD PHOSPHATE
FORMUL      TZD    C12 H18 N4 O8 P2 S1

RESIDUE   TZE     18
CONECT      C1     3 N1   S1   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C3   CM
CONECT      C3     3 C2   S1   C1'
CONECT      S1     2 C1   C3
CONECT      CM     4 C2   H1M  H2M  H3M
CONECT      C1'    4 C3   C2' H11' H12'
CONECT      C2'    4 C1'  OXT H21' H22'
CONECT      OXT    2 C2'  HXT
CONECT      H1     1 C1
CONECT      H1M    1 CM
CONECT      H2M    1 CM
CONECT      H3M    1 CM
CONECT     H11'    1 C1'
CONECT     H12'    1 C1'
CONECT     H21'    1 C2'
CONECT     H22'    1 C2'
CONECT      HXT    1 OXT
END   
HET    TZE             18
HETSYN     TZE 4-METHYL-5-HYDROXYETHYLTHIAZOLE
HETNAM     TZE 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
FORMUL      TZE    C6 H9 N1 O1 S1

RESIDUE   TZF     19
CONECT      CAD    3 CAB  CAK  H1
CONECT      CAB    3 CAD  CAJ  H2
CONECT      CAJ    3 CAB  OAA  CAC
CONECT      OAA    2 CAJ  H3
CONECT      CAC    3 CAJ  CAE  H4
CONECT      CAE    3 CAC  CAK  H5
CONECT      CAK    3 CAD  CAE  NAL
CONECT      NAL    3 CAK  CAG  NAI
CONECT      CAG    3 NAL  NAH  H6
CONECT      NAH    2 CAG  CAF
CONECT      CAF    3 NAH  NAI  H7
CONECT      NAI    2 NAL  CAF
CONECT      H1     1 CAD
CONECT      H2     1 CAB
CONECT      H3     1 OAA
CONECT      H4     1 CAC
CONECT      H5     1 CAE
CONECT      H6     1 CAG
CONECT      H7     1 CAF
END   
HET    TZF             19
HETNAM     TZF 4-(1H-1,2,4-triazol-1-yl)phenol
FORMUL      TZF    C8 H7 N3 O1

RESIDUE   TZG     34
CONECT      N1     3 C6   O1   O2
CONECT      C4     3 C5   C3   H4
CONECT      C5     3 C4   C6   CL1
CONECT      C6     3 N1   C5   C1
CONECT      C7     4 C8   C3   H7   H7A
CONECT      C8     4 C7   C12  N2   H8
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O4     1 C12
CONECT      C12    3 C8   O4   O5
CONECT      O5     2 C12  HO5
CONECT      N2     3 C8   HN2 HN2A
CONECT      C3     3 C4   C7   C2
CONECT      CL1    1 C5
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C9
CONECT      C9     4 C10  C2   H9   H9A
CONECT      C11    3 C10  O7   O6
CONECT      O7     1 C11
CONECT      O6     2 C11  HO6
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      HO5    1 O5
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HO6    1 O6
END   
HET    TZG             34
HETNAM     TZG (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitropheny
HETNAM   2 TZG l)propionic acid
FORMUL      TZG    C12 H13 Cl1 N2 O6

RESIDUE   TZL     20
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 S1   C4   H5
CONECT      C6     4 C2   C7   C9   H6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C9     4 C6   H91  H92  H93
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    TZL             20
HETNAM     TZL 2-(SEC-BUTYL)THIAZOLE
FORMUL      TZL    C7 H11 N1 S1

RESIDUE   TZM     23
CONECT      CAG    3 CAK  CAL  H1
CONECT      CAK    3 CAG  NAA  CAC
CONECT      NAA    3 CAK  H2   H3
CONECT      CAC    3 CAK  CAB  H4
CONECT      CAB    3 CAC  CAD  H5
CONECT      CAD    3 CAB  CAL  H6
CONECT      CAL    3 CAG  CAD  CAH
CONECT      CAH    4 CAL  NAM  H7   H8
CONECT      NAM    3 CAH  NAJ  CAF
CONECT      NAJ    2 NAM  CAE
CONECT      CAE    3 NAJ  NAI  H9
CONECT      NAI    2 CAE  CAF
CONECT      CAF    3 NAM  NAI  H10
CONECT      H1     1 CAG
CONECT      H2     1 NAA
CONECT      H3     1 NAA
CONECT      H4     1 CAC
CONECT      H5     1 CAB
CONECT      H6     1 CAD
CONECT      H7     1 CAH
CONECT      H8     1 CAH
CONECT      H9     1 CAE
CONECT      H10    1 CAF
END   
HET    TZM             23
HETNAM     TZM 3-(1H-1,2,4-triazol-1-ylmethyl)aniline
FORMUL      TZM    C9 H10 N4

RESIDUE   TZO     11
CONECT      C2     3 N1   S3  HC21
CONECT      N1     2 C2   C5
CONECT      S3     2 C2   C4
CONECT      C5     3 N1   C4   C6
CONECT      C4     3 S3   C5  HC41
CONECT      C6     3 C5   O7   O61
CONECT      O7     1 C6
CONECT      O61    2 C6   HO'
CONECT     HC21    1 C2
CONECT     HC41    1 C4
CONECT      HO'    1 O61
END   
HET    TZO             11
HETNAM     TZO 1,3-THIAZOLE-4-CARBOXYLIC ACID
FORMUL      TZO    C4 H3 N1 O2 S1

RESIDUE   TZP     23
CONECT      N3     2 C2   C4
CONECT      C2     3 N3   S1   H21
CONECT      S1     2 C2   C5
CONECT      C5     3 S1   C4   C6
CONECT      C4     3 N3   C5   CM4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   O7   H71  H72
CONECT      O7     2 C7   P1
CONECT      P1     4 O7   O1   O2   O3
CONECT      O1     2 P1  HO11
CONECT      O2     1 P1
CONECT      O3     2 P1  HO31
CONECT      H21    1 C2
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
xxCONECT     HO11    1 O1
xxCONECT     HO31    1 O3
END   
HET    TZP             23
HETNAM     TZP 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
FORMUL      TZP    C6 H10 N1 O4 P1 S1

RESIDUE   TZT    117
CONECT      C6     4 C5   H6   H6A  H6B
CONECT      C5     4 C6   C7   C4   H5
CONECT      C7     4 C5   H7   H7A  H7B
CONECT      C4     4 C5   N2   C8   H4
CONECT      N2     3 C4   C3   C1
CONECT      C3     4 N2   H3   H3A  H3B
CONECT      C1     4 N2   H1   H1A  H1B
CONECT      C8     3 C4   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11 HN10
CONECT      C11    4 N10  C12  C15  H11
CONECT      C12    4 C11  C14  C13  H12
CONECT      C14    4 C12  H14 H14A H14B
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C15    3 C11  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C78  C18
CONECT      C78    4 N17  H78 H78A H78B
CONECT      C18    4 N17  C19  C23  H18
CONECT      C19    4 C18  C22  C20  H19
CONECT      C22    4 C19  H22 H22A H22B
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C23    4 C18  O24  C26  H23
CONECT      O24    2 C23  C25
CONECT      C25    4 O24  H25 H25A H25B
CONECT      C26    4 C23  C27  H26 H26A
CONECT      C27    3 C26  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30  C33
CONECT      C30    4 N29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 N29  C32  C34  H33
CONECT      C34    4 C33  O35  C37  H34
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  H36 H36A H36B
CONECT      C37    4 C34  C38  C39  H37
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    3 C37  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    3 C43  C45  C49
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C44  C48  H49
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H6B    1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT     H78B    1 C78
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
END   
HET    TZT            117
HETSYN     TZT TZT-1027
HETNAM     TZT SOBLIDOTIN
FORMUL      TZT    C39 H67 N5 O6

RESIDUE   TZY     39
CONECT      C7     3 C3   N12  H7
CONECT      C9     3 N6   O4   H9
CONECT      C13    3 C8   C16  H13
CONECT      C21    4 C17  C24  C23  H21
CONECT      C8     3 C13  C3   H8
CONECT      C18    3 F22  C15  C14
CONECT      C16    3 C13  N12  N19
CONECT      F22    1 C18
CONECT      C15    3 C18  C11  H15
CONECT      C11    3 C15  C5   H11
CONECT      C14    3 C18  C10  H14
CONECT      C10    3 C14  C5   H10
CONECT      C5     3 C11  C10  C2
CONECT      C2     3 C5   N6   C1
CONECT      N6     2 C9   C2
CONECT      O4     2 C9   C1
CONECT      C1     3 C2   O4   C3
CONECT      C3     3 C7   C8   C1
CONECT      N12    3 C7   C16  C17
CONECT      C17    3 C21  N12  N20
CONECT      C24    4 C21 H241 H242 H243
CONECT      C23    4 C21 H231 H232 H233
CONECT      N19    2 C16  N20
CONECT      N20    2 C17  N19
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H21    1 C21
CONECT      H8     1 C8
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    TZY             39
HETSYN     TZY TRIAZOLOPYRIDINE
HETNAM     TZY 6-[4-(4-FLUOROPHENYL)-1,3-OXAZOL-5-YL]-3-ISOPROPYL[1,2,
HETNAM   2 TZY 4]TRIAZOLO[4,3-A]PYRIDINE
FORMUL      TZY    C18 H15 F1 N4 O1

RESIDUE   TZZ     17
CONECT      C      4 O1   H1   H2   H3
CONECT      O1     2 C    P
CONECT      P      4 O1   O    O2   O3
CONECT      O      1 P
CONECT      O2     2 P    C1
CONECT      C1     4 O2   H11  H12  H13
CONECT      O3     2 P    C2
CONECT      C2     4 O3   H21  H22  H23
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    TZZ             17
HETNAM     TZZ TRIMETHYL PHOSPHATE
FORMUL      TZZ    C3 H9 O4 P1

RESIDUE     U     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U               34
HETNAM     U   URIDINE-5'-MONOPHOSPHATE
FORMUL      U      C9 H13 N2 O9 P1

RESIDUE   U01     40
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  BR
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CG4    4 CG2 HG41 HG42 HG43
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  HD2
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HO6
CONECT      BR     1 CB4
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HG43    1 CG4
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT      HO6    1 OA6
END   
HET    U01             40
HETSYN     U01 PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ET
HETSYN   2 U01 HYLBENZYL)-4-HYDROXYCOUMARIN
HETNAM     U01 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROME
HETNAM   2 U01 N-2-ONE
FORMUL      U01    C19 H17 Br1 O3

RESIDUE   U02     79
CONECT      CZ8    4 CZ5 HZ81 HZ82 HZ83
CONECT      CZ7    4 CZ5 HZ71 HZ72 HZ73
CONECT      CZ6    4 CZ5 HZ61 HZ62 HZ63
CONECT      CZ5    4 CZ8  CZ7  CZ6  OZ5
CONECT      OZ5    2 CZ5  CZ4
CONECT      CZ4    3 OZ5  OZ4  NZ3
CONECT      OZ4    1 CZ4
CONECT      NZ3    3 CZ4  CZ3 HNZ3
CONECT      CZ3    4 NZ3  CZ2 HZ31 HZ32
CONECT      CZ2    4 CZ3  CZ1 HZ21 HZ22
CONECT      CZ1    3 CZ2  OZ1  NZ1
CONECT      OZ1    1 CZ1
CONECT      NZ1    3 CZ1  CB5 HNZ1
CONECT      CB5    3 NZ1  CB4  CB6
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB4  CB2  HB3
CONECT      CB2    3 CB3  CB1  HB2
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CG1    4 CB1  CG2  CA   HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    3 CG2  CG4  HG3
CONECT      CG4    3 CG2  CG3  HG4
CONECT      CA     3 CG1  CA2  CA6
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CD     4 CA4  CD1  CE   HD
CONECT      CD1    4 CD   CD2 HD11 HD12
CONECT      CD2    4 CD1 HD21 HD22 HD23
CONECT      CE     4 CD   CE1  HE1 HE2A
CONECT      CE1    3 CE   CE2  CE6
CONECT      CE2    3 CE1  CE3  HE2
CONECT      CE3    3 CE2  CE4  HE3
CONECT      CE4    3 CE3  CE5  HE4
CONECT      CE5    3 CE4  CE6  HE5
CONECT      CE6    3 CE1  CE5  HE6
CONECT     HZ81    1 CZ8
CONECT     HZ82    1 CZ8
CONECT     HZ83    1 CZ8
CONECT     HZ71    1 CZ7
CONECT     HZ72    1 CZ7
CONECT     HZ73    1 CZ7
CONECT     HZ61    1 CZ6
CONECT     HZ62    1 CZ6
CONECT     HZ63    1 CZ6
CONECT     HNZ3    1 NZ3
CONECT     HZ31    1 CZ3
CONECT     HZ32    1 CZ3
CONECT     HZ21    1 CZ2
CONECT     HZ22    1 CZ2
CONECT     HNZ1    1 NZ1
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
CONECT      HB2    1 CB2
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT      HG3    1 CG3
CONECT      HG4    1 CG4
CONECT      HA5    1 CA5
CONECT      HO6    1 OA6
CONECT      HD     1 CD
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      HE1    1 CE
CONECT     HE2A    1 CE
CONECT      HE2    1 CE2
CONECT      HE3    1 CE3
CONECT      HE4    1 CE4
CONECT      HE5    1 CE5
CONECT      HE6    1 CE6
END   
HET    U02             79
HETNAM     U02 [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-
HETNAM   2 U02 YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMI
HETNAM   3 U02 C ACID TERT-BUTYL ESTER
FORMUL      U02    C33 H38 N2 O6

RESIDUE   U03     41
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA4    3 CA5  CD1  OA3
CONECT      CA5    3 CA4  CA6  CD4
CONECT      CA6    3 CA   CA5  OA6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    3 CA4  CD2  HD1
CONECT      CD2    3 CD1  CD3  OE3
CONECT      CD3    3 CD2  CD4  HD3
CONECT      CD4    3 CA5  CD3  HD4
CONECT      CE3    4 OE3 HE31 HE32 HE33
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      OA6    2 CA6  HO6
CONECT      OE3    2 CD2  CE3
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT      HD1    1 CD1
CONECT      HD3    1 CD3
CONECT      HD4    1 CD4
CONECT     HE31    1 CE3
CONECT     HE32    1 CE3
CONECT     HE33    1 CE3
CONECT      HO6    1 OA6
END   
HET    U03             41
HETNAM     U03 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE
FORMUL      U03    C19 H18 O4

RESIDUE   U04     61
CONECT      CA     3 CA2  CA9  CB
CONECT      CA2    3 CA   OA2  OA3
CONECT      CA3    3 CA4  CA8  OA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA7  HA6
CONECT      CA7    3 CA6  CA8  HA7
CONECT      CA8    3 CA3  CA7  CA9
CONECT      CA9    3 CA   CA8  OA9
CONECT      CB     4 CA   CB1  CB7  HB
CONECT      CB1    3 CB   CB2  CB6
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  NB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB7    4 CB   CB8 HB71 HB72
CONECT      CB8    4 CB7 HB81 HB82 HB83
CONECT      CG1    3 CG2  NB5  OG1
CONECT      CG2    4 CG1  NG2 HG21 HG22
CONECT      CG3    3 NG2  OG3  OG4
CONECT      CG4    4 CG5  CG6  CG7  OG4
CONECT      CG5    4 CG4 HG51 HG52 HG53
CONECT      CG6    4 CG4 HG61 HG62 HG63
CONECT      CG7    4 CG4 HG71 HG72 HG73
CONECT      NB5    3 CB5  CG1  HN5
CONECT      NG2    3 CG2  CG3  HN2
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA3
CONECT      OA9    2 CA9  HO9
CONECT      OG1    1 CG1
CONECT      OG3    1 CG3
CONECT      OG4    2 CG3  CG4
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA7    1 CA7
CONECT      HB     1 CB
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT     HB71    1 CB7
CONECT     HB72    1 CB7
CONECT     HB81    1 CB8
CONECT     HB82    1 CB8
CONECT     HB83    1 CB8
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG51    1 CG5
CONECT     HG52    1 CG5
CONECT     HG53    1 CG5
CONECT     HG61    1 CG6
CONECT     HG62    1 CG6
CONECT     HG63    1 CG6
CONECT     HG71    1 CG7
CONECT     HG72    1 CG7
CONECT     HG73    1 CG7
CONECT      HN5    1 NB5
CONECT      HN2    1 NG2
CONECT      HO9    1 OA9
END   
HET    U04             61
HETSYN     U04 U097410
HETNAM     U04 ({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYL
HETNAM   2 U04 CARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
FORMUL      U04    C25 H28 N2 O6

RESIDUE   U05     36
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C4A  H4
CONECT      C4A    3 C4   C5   C1A
CONECT      C5     3 C4A  O13  N6
CONECT      O13    1 C5
CONECT      N6     3 C5   C12  C6A
CONECT      C12    4 N6  H121 H122 H123
CONECT      C6A    3 N6   C7   C11
CONECT      C7     3 C6A  C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N    C10
CONECT      N      3 C9   O1   O2
CONECT      O1     1 N
CONECT      O2     1 N
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6A  C10  N11
CONECT      N11    3 C11  C14  C1A
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      C1A    3 N1   C4A  N11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
END   
HET    U05             36
HETSYN     U05 1051U91
HETNAM     U05 6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B]
HETNAM   2 U05 [1,5]BENZODIAZEPIN-5-ONE
FORMUL      U05    C15 H14 N4 O3

RESIDUE   U0E     94
CONECT      C1     4 C2  H11A  H12 H13A
CONECT      C2     3 C1   N1   O1
CONECT      C3     4 C4   C11  N1   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C5   C9  H101 H102
CONECT      C11    4 C3   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    3 C13  N2   O3
CONECT      C18    4 C19  C22  N2   H18
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  N3   O4
CONECT      C22    3 C18  N4   O5
CONECT      C23    4 C24  C25  N4   H23
CONECT      C24    3 C23  N5   O6
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  N6  H271 H272
CONECT      C28    3 N6   N7   N8
CONECT      N1     3 C2   C3   HN1
CONECT      N2     3 C17  C18  HN2
CONECT      N3     3 C21 HN31 HN32
CONECT      N4     3 C22  C23  HN4
CONECT      N5     3 C24 HN51 HN52
CONECT      N6     3 C27  C28  HN6
CONECT      N7     2 C28  HN7
CONECT      N8     3 C28 HN81 HN82
CONECT      O1     1 C2
CONECT      O2     2 C11  HO2
CONECT      O3     1 C17
CONECT      O4     1 C21
CONECT      O5     1 C22
CONECT      O6     1 C24
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT     H13A    1 C1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN4    1 N4
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN6    1 N6
CONECT      HN7    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
CONECT      HO2    1 O2
END   
HET    U0E             94
HETNAM     U0E N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL-2-HYDROXY-4-IS
HETNAM   2 U0E OPROPYL]-BUT-4-YL]-CARBONYL]-GLUTAMINYL-ARGINYL-AMIDE
FORMUL      U0E    C28 H52 N8 O6

RESIDUE    U1      1
END   
HET    U1               1
HETNAM     U1  URANIUM ATOM
FORMUL      U1     U1

RESIDUE   U10    153
CONECT      C1     3 C2   C6   C1M
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   C7
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  C56
CONECT      C55    4 C54 H551 H552 H553
CONECT      C56    4 C54 H561 H562 H563
CONECT      O2     1 C2
CONECT      O3     2 C3   C3M
CONECT      O4     2 C4   C4M
CONECT      O5     1 C5
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
END   
HET    U10            153
HETSYN     U10 Coenzyme Q10
HETNAM     U10 UBIQUINONE-10
FORMUL      U10    C59 H90 O4

RESIDUE   U11     47
CONECT      F29    1 C9
CONECT      C9     4 F29  F30  F31  C5
CONECT      F30    1 C9
CONECT      F31    1 C9
CONECT      C5     3 C9   C2   C6
CONECT      C2     3 C5   C4   H2
CONECT      C4     3 C2   C7   H4
CONECT      C6     3 C5   C3   H6
CONECT      C3     3 C6   C7   H3
CONECT      C7     3 C4   C3   C11
CONECT      C11    4 C7   N24  C23  H11
CONECT      N24    3 C11 H241 H242
CONECT      C23    4 C11  O27  C25  H23
CONECT      O27    2 C23 HO27
CONECT      C25    3 C23  O31  N32
CONECT      O31    1 C25
CONECT      N32    3 C25  C33 HN32
CONECT      C33    4 N32  C37  C36  H33
CONECT      C37    4 C33 H371 H372 H373
CONECT      C36    3 C33  O41  N42
CONECT      O41    1 C36
CONECT      N42    3 C36  C43 HN42
CONECT      C43    4 N42  C47 H431 H432
CONECT      C47    3 C43  O60  O61
CONECT      O60    1 C47
CONECT      O61    2 C47  C62
CONECT      C62    4 O61 H621 H622 H623
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT      H23    1 C23
CONECT     HO27    1 O27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     HN42    1 N42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    U11             47
HETSYN     U11 {2-[3-AMINO-2-HYDROXY-3-(4-TRIFLUOROMETHYL-PHENYL)-PROP
HETSYN   2 U11 IONYLAMINO]-PROPIONYLAMINO}-ACETIC ACID METHYL ESTER
HETNAM     U11 METHYL N-{(2S,3R)-3-AMINO-2-HYDROXY-3-[4-(TRIFLUOROMETH
HETNAM   2 U11 YL)PHENYL]PROPANOYL}ALANYLGLYCINATE
FORMUL      U11    C16 H20 F3 N3 O5

RESIDUE   U12     26
CONECT      F3     1 C10
CONECT      C10    4 F3   F1   F2   C8
CONECT      F1     1 C10
CONECT      F2     1 C10
CONECT      C8     3 C10  C5   C7
CONECT      C5     3 C8   C9   H5
CONECT      C9     3 C5   C6   H9
CONECT      C6     3 C9   C4   H6
CONECT      C7     3 C8   C4   H7
CONECT      C4     3 C6   C7   N6
CONECT      N6     2 C4   N3
CONECT      N3     2 N6   C1
CONECT      C1     3 N3   C3   C2
CONECT      C3     3 C1   N5   N4
CONECT      N5     2 C3  HN52
CONECT      N4     2 C3   N1
CONECT      N1     2 N4   C2
CONECT      C2     3 C1   N1   N2
CONECT      N2     3 C2  HN21 HN22
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     HN52    1 N5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    U12             26
HETNAM     U12 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL
HETNAM   2 U12 AMINE
FORMUL      U12    C10 H7 F3 N6

RESIDUE   U13     23
CONECT      F7     1 C3
CONECT      C3     3 F7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C4   N9
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      N9     2 C5   N13
CONECT      N13    2 N9   C14
CONECT      C14    3 N13  C19  C15
CONECT      C19    3 C14  N16  N20
CONECT      N16    3 C19 H161 H162
CONECT      N20    2 C19  N17
CONECT      N17    2 N20  C15
CONECT      C15    3 C14  N17  N18
CONECT      N18    2 C15 H182
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H182    1 N18
END   
HET    U13             23
HETNAM     U13 4-(4-FLUORO-PHENYLAZO)-5-IMINO-5H-PYRAZOL-3-YLAMINE
FORMUL      U13    C9 H7 F1 N6

RESIDUE   U14     26
CONECT      O2     1 C4
CONECT      C4     3 O2   O1   C9
CONECT      O1     2 C4   HO1
CONECT      C9     3 C4   C6   C8
CONECT      C6     3 C9   C10  H6
CONECT      C10    3 C6   C7   H10
CONECT      C7     3 C10  C5   H7
CONECT      C8     3 C9   C5   H8
CONECT      C5     3 C7   C8   N6
CONECT      N6     2 C5   N5
CONECT      N5     2 N6   C2
CONECT      C2     3 N5   C3   C1
CONECT      C3     3 C2   N4   N2
CONECT      N4     3 C3  HN41 HN42
CONECT      N2     2 C3   N3
CONECT      C1     3 C2   N3   N1
CONECT      N3     2 N2   C1
CONECT      N1     2 C1  HN12
CONECT      HO1    1 O1
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HN41    1 N4
CONECT     HN42    1 N4
CONECT     HN12    1 N1
END   
HET    U14             26
HETNAM     U14 3-(5-AMINO-3-IMINO-3H-PYRAZOL-4-YLAZO)-BENZOIC ACID
FORMUL      U14    C10 H8 N6 O2

RESIDUE   U15     59
CONECT      O42    1 C41
CONECT      C41    3 O42  O43  C37
CONECT      O43    2 C41  C44
CONECT      C44    4 O43 H441 H442 H443
CONECT      C37    4 C41  C39  N36  H37
CONECT      C39    4 C37  C48 H391 H392
CONECT      C48    4 C39  C53  C51  H48
CONECT      C53    4 C48 H531 H532 H533
CONECT      C51    4 C48 H511 H512 H513
CONECT      N36    3 C37  C27 HN36
CONECT      C27    3 N36  O35  C24
CONECT      O35    1 C27
CONECT      C24    4 C27  C28  N23  H24
CONECT      C28    4 C24 H281 H282 H283
CONECT      N23    3 C24  C20 HN23
CONECT      C20    3 N23  O22  C14
CONECT      O22    1 C20
CONECT      C14    4 C20  O19  C7   H14
CONECT      O19    2 C14 HO19
CONECT      C7     4 C14  N15  C3   H7
CONECT      N15    3 C7  H151 H152
CONECT      C3     3 C7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C9   C4
CONECT      C9     4 C5   H91  H92  H93
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H48    1 C48
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H513    1 C51
CONECT     HN36    1 N36
CONECT      H24    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     HN23    1 N23
CONECT      H14    1 C14
CONECT     HO19    1 O19
CONECT      H7     1 C7
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      H4     1 C4
CONECT      H1     1 C1
END   
HET    U15             59
HETSYN     U15 2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPI
HETSYN   2 U15 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U15 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)P
HETNAM   2 U15 ROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U15    C20 H31 N3 O5

RESIDUE   U16     65
CONECT      O31    1 C25
CONECT      C25    3 O31  C23  N32
CONECT      C23    4 C25  C11  O27  H23
CONECT      C11    4 C23  C7   N24  H11
CONECT      C7     3 C11  C3   C4
CONECT      C3     3 C7   C6   H3
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C6   C9   C2
CONECT      C9     4 C5   C14  C15  H9
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9  H151 H152 H153
CONECT      C2     3 C5   C4   H2
CONECT      C4     3 C7   C2   H4
CONECT      N24    3 C11 H241 H242
CONECT      O27    2 C23 HO27
CONECT      N32    3 C25  C33 HN32
CONECT      C33    4 N32  C37  C36  H33
CONECT      C37    4 C33 H371 H372 H373
CONECT      C36    3 C33  O41  N42
CONECT      O41    1 C36
CONECT      N42    3 C36  C43 HN42
CONECT      C43    4 N42  C45  C47  H43
CONECT      C45    4 C43  C49 H451 H452
CONECT      C49    4 C45  C52  C53  H49
CONECT      C52    4 C49 H521 H522 H523
CONECT      C53    4 C49 H531 H532 H533
CONECT      C47    3 C43  O60  O61
CONECT      O60    1 C47
CONECT      O61    2 C47  C62
CONECT      C62    4 O61 H621 H622 H623
CONECT      H23    1 C23
CONECT      H11    1 C11
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     HO27    1 O27
CONECT     HN32    1 N32
CONECT      H33    1 C33
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     HN42    1 N42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H49    1 C49
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H623    1 C62
END   
HET    U16             65
HETSYN     U16 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONY
HETSYN   2 U16 LAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL 
HETSYN   3 U16 ESTER
HETNAM     U16 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENY
HETNAM   2 U16 L)PROPANOYL]-D-ALANYL-D-LEUCINATE
FORMUL      U16    C22 H35 N3 O5

RESIDUE   U17     59
CONECT      O2     1 C10
CONECT      C10    3 O2   C9   N2
CONECT      C9     4 C10  C7   O1   H9
CONECT      C7     4 C9   C3   N1   H7
CONECT      C3     4 C7   C6   H31  H32
CONECT      C6     4 C3   C2   H61  H62
CONECT      C2     4 C6   C5   H21  H22
CONECT      C5     4 C2   H51  H52  H53
CONECT      N1     3 C7  HN11 HN12
CONECT      O1     2 C9   HO1
CONECT      N2     3 C10  C11  HN2
CONECT      C11    4 N2   C13  C12  H11
CONECT      C13    4 C11  O6  H131 H132
CONECT      O6     2 C13  HO6
CONECT      C12    3 C11  O3   N3
CONECT      O3     1 C12
CONECT      N3     3 C12  C14  HN3
CONECT      C14    4 N3   C15  C16  H14
CONECT      C15    4 C14  C17 H151 H152
CONECT      C17    4 C15  C18  C19  H17
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C16    3 C14  O4   O5
CONECT      O4     1 C16
CONECT      O5     2 C16  C20
CONECT      C20    4 O5  H201 H202 H203
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HO6    1 O6
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    U17             59
HETSYN     U17 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPI
HETSYN   2 U17 ONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
HETNAM     U17 METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L
HETNAM   2 U17 -LEUCINATE
FORMUL      U17    C17 H33 N3 O6

RESIDUE   U18     61
CONECT      N1     2 C2   C1A
CONECT      C2     3 N1   CA2  N3
CONECT      CA2    4 C2  HA21 HA22 HA23
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   OA4  C4A
CONECT      OA4    1 C4
CONECT      C4A    3 C4   C4B  C1A
CONECT      C4B    3 C4A  C5   C8A
CONECT      C5     3 C4B  C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C8A  H8
CONECT      C8A    3 C4B  C8   C9
CONECT      C9     3 C8A  C10  H9
CONECT      C10    3 C9   C1A  H10
CONECT      C1A    3 N1   C4A  C10
CONECT      C11    4 C6   N12 H111 H112
CONECT      N12    3 C11  C13  HN2
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  C17  C
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C15  N   H191 H192
CONECT      C      3 C16  O    N
CONECT      O      1 C
CONECT      N      3 C19  C    CA
CONECT      CA     4 N    CT   CB   HA
CONECT      CT     3 CA   O1   O2
CONECT      O1     1 CT
CONECT      O2     2 CT   HO2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HOE
CONECT     HA21    1 CA2
CONECT     HA22    1 CA2
CONECT     HA23    1 CA2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HN2    1 N12
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HA     1 CA
CONECT      HO2    1 O2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOE    1 OE2
END   
HET    U18             61
HETNAM     U18 (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLI
HETNAM   2 U18 N-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
FORMUL      U18    C27 H24 N4 O6

RESIDUE   U19     26
CONECT      F3     1 C7
CONECT      C7     4 F3   F1   F2   C3
CONECT      F1     1 C7
CONECT      F2     1 C7
CONECT      C3     3 C7   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C1     3 C3   C4   N1
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      N1     2 C1   N2
CONECT      N2     2 N1   C8
CONECT      C8     3 N2   C10  C9
CONECT      C10    3 C8   N5   N6
CONECT      N5     3 C10 HN51 HN52
CONECT      N6     2 C10  N3
CONECT      N3     2 N6   C9
CONECT      C9     3 C8   N3   N4
CONECT      N4     2 C9  HN42
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN42    1 N4
END   
HET    U19             26
HETNAM     U19 5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YL
HETNAM   2 U19 AMINE
FORMUL      U19    C10 H7 F3 N6

RESIDUE   U1K     32
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     4 C2   C5   N16  H4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     3 C5   C7   C10
CONECT      C7     3 C6   S8   C12
CONECT      S8     2 C7   N9
CONECT      N9     2 S8   C10
CONECT      C10    3 C6   N9   O11
CONECT      O11    1 C10
CONECT      C12    4 C7   C13  C14  C15
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C12 H151 H152 H153
CONECT      N16    4 C4  H161 H162 H163
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT     H163    1 N16
END   
HET    U1K             32
HETSYN     U1K THIO-ATPA
HETNAM     U1K (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) P
HETNAM   2 U1K ROPRIONIC ACID
FORMUL      U1K    C10 H16 N2 O3 S1

RESIDUE   U1N     45
CONECT      C1     3 C2   C6   C23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C11  N12  H9
CONECT      C11    4 C9  H111 H112 H113
CONECT      N12    3 C9   C13 HN12
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    3 C13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C22
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  F20  C21
CONECT      F20    1 C19
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C16  C21  H22
CONECT      C23    3 C1   N24  O25
CONECT      N24    3 C23 H241 H242
CONECT      O25    1 C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     HN12    1 N12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    U1N             45
HETNAM     U1N 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]B
HETNAM   2 U1N ENZAMIDE
FORMUL      U1N    C19 H21 F1 N2 O2

RESIDUE   U1P     37
CONECT      O1P    1 P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    2 P   HO2P
CONECT      O3P    2 P   HO3P
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C6     3 N1   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   HN8
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      HN8    1 N8
END   
HET    U1P             37
HETNAM     U1P 6-[(E)-iminomethyl]uridine 5'-phosphate
FORMUL      U1P    C10 H14 N3 O9 P1

RESIDUE   U1S     52
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1'  C2
CONECT      N3     3 C4   C2   HN3
CONECT      CAV    4 CAK  CAJ  HAV  C17
CONECT      CAK    4 CAV  CAM  HAK HAKA
CONECT      CAM    4 CAK  NBA  HAM HAMA
CONECT      CAJ    4 CAV  CAL  HAJ HAJA
CONECT      CAL    4 CAJ  NBA  HAL HALA
CONECT      NBA    3 CAM  CAL  C5'
CONECT      C5'    4 NBA  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      C15    4 C16  H21  H22  H23
CONECT      HAV    1 CAV
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      C16    4 C15  O6   H24  H25
CONECT      O6     2 C16  C17
CONECT      C17    3 CAV  O6   O7
CONECT      O7     1 C17
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C16
CONECT      H25    1 C16
END   
HET    U1S             52
HETNAM     U1S 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L
HETNAM   2 U1S -arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione
FORMUL      U1S    C17 H25 N3 O7

RESIDUE   U20    108
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2   CAP  HN2
CONECT      C3     4 C4   O3   C2   H3
CONECT      CCB    4 CCA HCB1 HCB2 HCB3
CONECT      CCA    4 CCB  CBZ HCA1 HCA2
CONECT      CBZ    4 CCA  CBY HBZ1 HBZ2
CONECT      CBY    4 CBZ  CBX HBY1 HBY2
CONECT      CBX    4 CBY  CBW HBX1 HBX2
CONECT      CBW    4 CBX  CBV HBW1 HBW2
CONECT      CBV    4 CBW  CBU HBV1 HBV2
CONECT      CBU    4 CBV  CBS HBU1 HBU2
CONECT      CBS    4 CBU  CBR HBS1 HBS2
CONECT      CBR    4 CBS  CBL HBR1 HBR2
CONECT      CBL    4 CBR  CBJ HBL1 HBL2
CONECT      CBJ    4 CBL  OCC  CBI  HBJ
CONECT      OCC    2 CBJ HOCC
CONECT      CBI    4 CBJ  CAM HBI1 HBI2
CONECT      CAM    3 CBI  OAY  O3
CONECT      OAY    1 CAM
CONECT      O3     2 C3   CAM
CONECT      C2     4 N2   C3   C1   H2
CONECT      CAP    3 N2   CAQ  OAR
CONECT      CAQ    4 CAP HAQ1 HAQ2 HAQ3
CONECT      OAR    1 CAP
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   PAO
CONECT      PAO    4 O1   OAT  OAS  OAN
CONECT      OAT    2 PAO HOAT
CONECT      OAS    1 PAO
CONECT      OAN    2 PAO  PAU
CONECT      PAU    4 OAN  OAW  OAV  O5'
CONECT      OAW    2 PAU HOAW
CONECT      OAV    1 PAU
CONECT      O5'    2 PAU  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  NAX  H1'
CONECT      NAX    3 C1'  CBP  CBK
CONECT      CBP    3 NAX  CBO  HBP
CONECT      CBO    3 CBP  CBN  HBO
CONECT      CBN    3 CBO  OBQ  NBM
CONECT      OBQ    1 CBN
CONECT      NBM    3 CBN  CBK HNBM
CONECT      CBK    3 NAX  NBM  OBT
CONECT      OBT    1 CBK
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT     HCB1    1 CCB
CONECT     HCB2    1 CCB
CONECT     HCB3    1 CCB
CONECT     HCA1    1 CCA
CONECT     HCA2    1 CCA
CONECT     HBZ1    1 CBZ
CONECT     HBZ2    1 CBZ
CONECT     HBY1    1 CBY
CONECT     HBY2    1 CBY
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HBJ    1 CBJ
CONECT     HOCC    1 OCC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      H2     1 C2
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1     1 C1
xxCONECT     HOAT    1 OAT
xxCONECT     HOAW    1 OAW
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HBP    1 CBP
CONECT      HBO    1 CBO
CONECT     HNBM    1 NBM
END   
HET    U20            108
HETSYN     U20 
(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3
HETSYN   2 U20 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,
HETSYN   3 U20 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph
HETSYN   4 U20 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym
HETSYN   5 U20 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecan
HETSYN   6 U20 oate
HETNAM     U20 uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-N-ace
HETNAM   2 U20 tyl-D-glucosamine
FORMUL      U20    C31 H53 N3 O19 P2

RESIDUE   U21     96
CONECT      C4     4 C5   C3   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      N2     3 C2   CAP  HN2
CONECT      C3     4 C4   O3   C2   H3
CONECT      CBX    4 CBW HBX1 HBX2 HBX3
CONECT      CBW    4 CBX  CBV HBW1 HBW2
CONECT      CBV    4 CBW  CBU HBV1 HBV2
CONECT      CBU    4 CBV  CBS HBU1 HBU2
CONECT      CBS    4 CBU  CBR HBS1 HBS2
CONECT      CBR    4 CBS  CBL HBR1 HBR2
CONECT      CBL    4 CBR  CBJ HBL1 HBL2
CONECT      CBJ    4 CBL  OBY  CBI  HBJ
CONECT      OBY    2 CBJ HOBY
CONECT      CBI    4 CBJ  CAM HBI1 HBI2
CONECT      CAM    3 CBI  OAY  O3
CONECT      OAY    1 CAM
CONECT      O3     2 C3   CAM
CONECT      C2     4 N2   C3   C1   H2
CONECT      CAP    3 N2   CAQ  OAR
CONECT      CAQ    4 CAP HAQ1 HAQ2 HAQ3
CONECT      OAR    1 CAP
CONECT      O4     2 C4   HO4
CONECT      O6     2 C6   HO6
CONECT      O5     2 C5   C1
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   PAO
CONECT      PAO    4 O1   OAT  OAS  OAN
CONECT      OAT    2 PAO HOAT
CONECT      OAS    1 PAO
CONECT      OAN    2 PAO  PAU
CONECT      PAU    4 OAN  OAW  OAV  O5'
CONECT      OAW    2 PAU HOAW
CONECT      OAV    1 PAU
CONECT      O5'    2 PAU  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  NAX  H1'
CONECT      NAX    3 C1'  CBP  CBK
CONECT      CBP    3 NAX  CBO  HBP
CONECT      CBO    3 CBP  CBN  HBO
CONECT      CBN    3 CBO  OBQ  NBM
CONECT      OBQ    1 CBN
CONECT      NBM    3 CBN  CBK HNBM
CONECT      CBK    3 NAX  NBM  OBT
CONECT      OBT    1 CBK
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT     HBX1    1 CBX
CONECT     HBX2    1 CBX
CONECT     HBX3    1 CBX
CONECT     HBW1    1 CBW
CONECT     HBW2    1 CBW
CONECT     HBV1    1 CBV
CONECT     HBV2    1 CBV
CONECT     HBU1    1 CBU
CONECT     HBU2    1 CBU
CONECT     HBS1    1 CBS
CONECT     HBS2    1 CBS
CONECT     HBR1    1 CBR
CONECT     HBR2    1 CBR
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT      HBJ    1 CBJ
CONECT     HOBY    1 OBY
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT      H2     1 C2
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAQ3    1 CAQ
CONECT      HO4    1 O4
CONECT      HO6    1 O6
CONECT      H1     1 C1
xxCONECT     HOAT    1 OAT
xxCONECT     HOAW    1 OAW
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HBP    1 CBP
CONECT      HBO    1 CBO
CONECT     HNBM    1 NBM
END   
HET    U21             96
HETSYN     U21 
(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3
HETSYN   2 U21 S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,
HETSYN   3 U21 4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosph
HETSYN   4 U21 oryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxym
HETSYN   5 U21 ethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate
HETNAM     U21 uridine-5'-diphosphate-3-O-(R-3-hydroxydecanoyl)-N-acet
HETNAM   2 U21 yl-D-glucosamine
FORMUL      U21    C27 H45 N3 O19 P2

RESIDUE   U22    103
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PAO
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CAP  HN2
CONECT      C3     4 C2   N3   C4   H3
CONECT      N3     3 C3   CAM  HN3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C1'    4 C2'  O4'  NAX  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5'  PAU
CONECT      CAM    3 N3   OAY  CBI
CONECT      OAN    2 PAO  PAU
CONECT      PAO    4 O1   OAN  OAS  OAT
CONECT      CAP    3 N2   CAQ  OAR
CONECT      CAQ    4 CAP  HAQ HAQA HAQB
CONECT      OAR    1 CAP
CONECT      OAS    2 PAO HOAS
CONECT      OAT    1 PAO
CONECT      PAU    4 O5'  OAN  OAV  OAW
CONECT      OAV    1 PAU
CONECT      OAW    2 PAU HOAW
CONECT      NAX    3 C1'  CBK  CBP
CONECT      OAY    1 CAM
CONECT      CBI    4 CAM  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBL  OCC  HBJ
CONECT      CBK    3 NAX  NBM  OBT
CONECT      CBL    4 CBJ  CBR  HBL HBLA
CONECT      NBM    3 CBK  CBN HNBM
CONECT      CBN    3 NBM  CBO  OBQ
CONECT      CBO    3 CBN  CBP  HBO
CONECT      CBP    3 NAX  CBO  HBP
CONECT      OBQ    1 CBN
CONECT      CBR    4 CBL  CBS  HBR HBRA
CONECT      CBS    4 CBR  CBU  HBS HBSA
CONECT      OBT    1 CBK
CONECT      CBU    4 CBS  CBV  HBU HBUA
CONECT      CBV    4 CBU  CBW  HBV HBVA
CONECT      CBW    4 CBV  CBX  HBW HBWA
CONECT      CBX    4 CBW  CBY  HBX HBXA
CONECT      CBY    4 CBX  CBZ  HBY HBYA
CONECT      CBZ    4 CBY  HBZ HBZA HBZB
CONECT      OCC    2 CBJ HOCC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HAQB    1 CAQ
xxCONECT     HOAS    1 OAS
xxCONECT     HOAW    1 OAW
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT     HNBM    1 NBM
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT      HBS    1 CBS
CONECT     HBSA    1 CBS
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT      HBV    1 CBV
CONECT     HBVA    1 CBV
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT      HBX    1 CBX
CONECT     HBXA    1 CBX
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT     HBZB    1 CBZ
CONECT     HOCC    1 OCC
END   
HET    U22            103
HETSYN     U22 (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-h
HETSYN   2 U22 ydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-
HETSYN   3 U22 pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrim
HETSYN   4 U22 idin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl
HETSYN   5 U22  dihydrogen diphosphate
HETNAM     U22 uridine-5'-diphosphate-3-N-(R-3-hydroxylauroyl)-N-acety
HETNAM   2 U22 l-D-glucosamine
FORMUL      U22    C29 H50 N4 O18 P2

RESIDUE   U25     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U25             34
HETNAM     U25 URIDINE-5'-MONOPHOSPHATE
FORMUL      U25    C9 H13 N2 O9 P1

RESIDUE   U2F     59
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PB
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO2
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO1
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      O2'    2 C2'  HA
CONECT      N1     3 C1'  C6'  C9'
CONECT      C6'    3 N1   O6'  N3
CONECT      O6'    1 C6'
CONECT      N3     3 C6'  C7'  H3
CONECT      C7'    3 N3   O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    3 C7'  C9'  H8'
CONECT      C9'    3 N1   C8'  H9'
CONECT      C2     4 C1   F1   C3   H2
CONECT      F1     1 C2
CONECT      C3     4 C2   O3   C4   HC
CONECT      O3     2 C3   HD
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HE
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      HA     1 O2'
CONECT      H3     1 N3
CONECT      H8'    1 C8'
CONECT      H9'    1 C9'
CONECT      H2     1 C2
CONECT      HC     1 C3
CONECT      HD     1 O3
CONECT      H4     1 C4
CONECT      HE     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
xxCONECT      HO1    1 O2A
xxCONECT      HO2    1 O2B
END   
HET    U2F             59
HETNAM     U2F URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE
FORMUL      U2F    C15 H23 F1 N2 O16 P2

RESIDUE   U2G     64
CONECT      N1G    3 C2G  C6G  H1G
CONECT      C2G    3 N1G  N2G  N3G
CONECT      N2G    3 C2G H2G1 H2G2
CONECT      N3G    2 C2G  C4G
CONECT      C4G    3 N3G  C5G  N9G
CONECT      C5G    3 C4G  C6G  N7G
CONECT      C6G    3 N1G  C5G  O6G
CONECT      O6G    1 C6G
CONECT      N7G    2 C5G  C8G
CONECT      C8G    3 N7G  N9G  H8G
CONECT      N9G    3 C4G  C8G  C1B
CONECT      C1B    4 N9G  C2B  O4B H1G'
CONECT      C2B    4 C1B  O2B  C3B H2G'
CONECT      O2B    2 C2B HOG2
CONECT      C3B    4 C2B  O3B  C4B H3G'
CONECT      O3B    2 C3B HOG3
CONECT      C4B    4 C3B  O4B  C5B H4G'
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5G1 H5G2
CONECT      O5B    2 C5B  P
CONECT      P      4 O5B  O1P  O2P  O2D
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5D    2 C5D HOU5
CONECT      C5D    4 O5D  C4D H5U1 H5U2
CONECT      C4D    4 C5D  O4D  C3D H4U'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3U'
CONECT      O3D    2 C3D HOU3
CONECT      C2D    4 C3D  O2D  C1D H2U'
CONECT      O2D    2 P    C2D
CONECT      C1D    4 O4D  C2D  N1U H1U'
CONECT      N1U    3 C1D  C2U  C6U
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H1G    1 N1G
CONECT     H2G1    1 N2G
CONECT     H2G2    1 N2G
CONECT      H8G    1 C8G
CONECT     H1G'    1 C1B
CONECT     H2G'    1 C2B
CONECT     HOG2    1 O2B
CONECT     H3G'    1 C3B
CONECT     HOG3    1 O3B
CONECT     H4G'    1 C4B
CONECT     H5G1    1 C5B
CONECT     H5G2    1 C5B
xxCONECT     HOP2    1 O2P
CONECT     HOU5    1 O5D
CONECT     H5U1    1 C5D
CONECT     H5U2    1 C5D
CONECT     H4U'    1 C4D
CONECT     H3U'    1 C3D
CONECT     HOU3    1 O3D
CONECT     H2U'    1 C2D
CONECT     H1U'    1 C1D
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
END   
HET    U2G             64
HETSYN     U2G PHOSPHORIC ACID-2'-[2'-DEOXY-URIDINE]ESTER-5'-GUANOSINE
HETSYN   2 U2G  ESTER
HETNAM     U2G URIDYLYL-2'-5'-PHOSPHO-GUANOSINE
FORMUL      U2G    C19 H24 N7 O13 P1

RESIDUE   U2L     47
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  CA'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O3'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      OC'    2 CB'  CD'
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      C7     4 C5   H71  H72  H73
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
END   
HET    U2L             47
HETNAM     U2L 5-METHYL-3'-O-METHOXYETHYL URIDINE-5'-MONOPHOSPHATE
FORMUL      U2L    C13 H21 N2 O10 P1

RESIDUE   U2N     35
CONECT      OP3    2 P   HO3P
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2' H2'1 H2''
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HO3P    1 OP3
xxCONECT     HO2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     H2'1    1 N2'
CONECT     H2''    1 N2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    U2N             35
HETNAM     U2N 2'-AMINO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      U2N    C9 H14 N3 O8 P1

RESIDUE   U2P     34
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  P
CONECT      P      4 O2'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O3P    2 P    H3P
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H1
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H2'    1 C2'
xxCONECT      H2P    1 O2P
xxCONECT      H3P    1 O3P
CONECT      H3'    1 C3'
CONECT      H1     1 O3'
END   
HET    U2P             34
HETSYN     U2P URIDINE-2'-PHOSPHATE; 2'-URIDINEMONOPHOSPHATE
HETNAM     U2P PHOSPHORIC ACID MONO-[2-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIM
HETNAM   2 U2P IDIN-1-YL)-4-HYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3
HETNAM   3 U2P -YL] ESTER
FORMUL      U2P    C9 H13 N2 O9 P1

RESIDUE   U2S     41
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1'  C2
CONECT      N3     3 C4   C2   HN3
CONECT      OAM    2 CAK  CAJ
CONECT      CAK    4 OAM  CAM  HAK HAKA
CONECT      CAM    4 CAK  NBA  HAM HAMA
CONECT      CAJ    4 OAM  CAL  HAJ HAJA
CONECT      CAL    4 CAJ  NBA  HAL HALA
CONECT      NBA    3 CAM  CAL  C5'
CONECT      C5'    4 NBA  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    U2S             41
HETNAM     U2S 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)py
HETNAM   2 U2S rimidine-2,4(1H,3H)-dione
FORMUL      U2S    C13 H19 N3 O6

RESIDUE   U2X     43
CONECT      N      3 CA   H1   H2
CONECT      C      3 O    CA   OXT
CONECT      O      1 C
CONECT      CA     4 N    C    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1 HD11
CONECT      CD2    3 CG   CE2 HD21
CONECT      CE1    3 CD1  CZ  HE11
CONECT      CE2    3 CD2  CZ  HE21
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   C7
CONECT      C7     4 OH   C3   H72  H71
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C7   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C1   C5   H61  H62
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HD11    1 CD1
CONECT     HD21    1 CD2
CONECT     HE11    1 CE1
CONECT     HE21    1 CE2
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      OXT    2 C    H3
CONECT      H3     1 OXT
END   
HET    U2X             43
HETNAM     U2X O-(cyclohexylmethyl)-L-tyrosine
FORMUL      U2X    C16 H23 N1 O3

RESIDUE   U2Z     31
CONECT      C12    3 C11  C13  H12
CONECT      C11    3 C12  C10  H11
CONECT      C13    3 C12  C14  H13
CONECT      C10    3 C11  C9   H10
CONECT      C3     3 C4   C2   H3
CONECT      C14    3 C13  C9   C15
CONECT      C9     3 C10  C14  N8
CONECT      C4     3 C3   C5   N7
CONECT      C2     3 C3   C1   N8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C15    4 C14  N16 H151 H152
CONECT      C5     4 C4   O6  H51C H52C
CONECT      N7     2 C4   N8
CONECT      N8     3 C9   C2   N7
CONECT      N16    3 C15 H161 H162
CONECT      O6     2 C5   H6
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H3     1 C3
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H161    1 N16
CONECT     H162    1 N16
CONECT      H6     1 O6
END   
HET    U2Z             31
HETNAM     U2Z [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methan
HETNAM   2 U2Z ol
FORMUL      U2Z    C12 H15 N3 O1

RESIDUE   U31     45
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  CC  HB'1 HB'2
CONECT      CC     4 CB'  ND' HCC1 HCC2
CONECT      ND'    3 CC  HD'1 HD'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
CONECT     HD'1    1 ND'
CONECT     HD'2    1 ND'
END   
HET    U31             45
HETNAM     U31 2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      U31    C12 H20 N3 O9 P1

RESIDUE   U32     34
CONECT      O1     1 S16
CONECT      O2     1 S16
CONECT      C2     3 C3   N9   H2
CONECT      C3     3 C2   C4   S7
CONECT      C4     4 C3   C5   C6   H4
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      C6     4 C4  H6C1 H6C2 H6C3
CONECT      S7     2 C3   C8
CONECT      C8     3 S7   N9   N90
CONECT      N9     2 C2   C8
CONECT      N11    3 S16 H111 H112
CONECT      C13    3 C14  C19  H13
CONECT      C14    3 C13  C16  S16
CONECT      N90    3 C8   C18  H90
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 N90  C17  C19
CONECT      C19    3 C13  C18  H19
CONECT      S16    4 O1   O2   N11  C14
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H111    1 N11
CONECT     H112    1 N11
CONECT      H13    1 C13
CONECT      H90    1 N90
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    U32             34
HETSYN     U32 PNU-230032
HETNAM     U32 4-[(5-ISOPROPYL-1,3-THIAZOL-2-YL)AMINO]BENZENESULFONAMI
HETNAM   2 U32 DE
FORMUL      U32    C12 H15 N3 O2 S2

RESIDUE   U33     28
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  HA
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  H5'
CONECT      BR     1 C5
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HA     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H5'    1 O5'
END   
HET    U33             28
HETNAM     U33 5-BROMO-2'-DEOXY URIDINE
FORMUL      U33    C9 H11 Br1 N2 O5

RESIDUE   U34     37
CONECT      OXT    2 C    HXT
CONECT      O3P    2 P    H3P
CONECT      P      4 O3P  O1P  O2P  C
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      C5'    4 C4'  C   H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C      4 OXT  P    C5'  H
CONECT      C6     3 N1   C5   H6
CONECT      HXT    1 OXT
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H      1 C
CONECT      H6     1 C6
END   
HET    U34             37
HETNAM     U34 URIDINE 5'-MONOMETHYLPHOSPHATE
FORMUL      U34    C10 H15 N2 O9 P1

RESIDUE   U36     44
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA'    4 O2'  CB' HA'1 HA'2
CONECT      CB'    4 CA'  OC' HB'1 HB'2
CONECT      CD'    4 OC' HD'1 HD'2 HD'3
CONECT      OC'    2 CB'  CD'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HB'1    1 CB'
CONECT     HB'2    1 CB'
CONECT     HD'1    1 CD'
CONECT     HD'2    1 CD'
CONECT     HD'3    1 CD'
END   
HET    U36             44
HETNAM     U36 2'-O-METHYOXYETHYL-URIDINE-5'-MONOPHOSPHATE
FORMUL      U36    C12 H19 N2 O10 P1

RESIDUE   U37     34
CONECT      O3P    1 P
CONECT      P      4 O3P  S    O1P  O5'
CONECT      S      2 P    HS
CONECT      O1P    2 P    H1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HS     1 S
xxCONECT      H1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    U37             34
HETNAM     U37 URIDINE 5'-MONOTHIOPHOSPHATE
FORMUL      U37    C9 H13 N2 O8 P1 S1

RESIDUE   U3H     45
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     4 N1   O2   N3   H2'
CONECT      O2     2 C2   HO5
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3' H2''
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  H3' H3'2
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   HO4
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   HO1
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG   HO3
CONECT      O3G    2 PG   HO2
CONECT      H6     1 C6
CONECT      H2'    1 C2
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT     H2''    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT     H3'2    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      HO1    1 O2B
xxCONECT      HO2    1 O3G
xxCONECT      HO3    1 O2G
xxCONECT      HO4    1 O2A
CONECT      HO5    1 O2
END   
HET    U3H             45
HETNAM     U3H 3'-DEOXY-URIDINE 5'-TRIPHOSPHATE
FORMUL      U3H    C9 H17 N2 O14 P3

RESIDUE   U3P     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      P      4 O1P  O2P  O3P  O3'
CONECT      O1P    2 P   HOP1
CONECT      O2P    1 P
CONECT      O3P    2 P   HOP3
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 P    C3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOP1    1 O1P
xxCONECT     HOP3    1 O3P
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    U3P             34
HETNAM     U3P 3'-URIDINEMONOPHOSPHATE
FORMUL      U3P    C9 H13 N2 O9 P1

RESIDUE   U3S     43
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1'  C2
CONECT      N3     3 C4   C2   HN3
CONECT      CAV    4 CAK  CAJ  HAV HAVA
CONECT      CAK    4 CAV  CAM  HAK HAKA
CONECT      CAM    4 CAK  NBA  HAM HAMA
CONECT      CAJ    4 CAV  CAL  HAJ HAJA
CONECT      CAL    4 CAJ  NBA  HAL HALA
CONECT      NBA    3 CAM  CAL  C5'
CONECT      C5'    4 NBA  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
END   
HET    U3S             43
HETNAM     U3S 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)py
HETNAM   2 U3S rimidine-2,4(1H,3H)-dione
FORMUL      U3S    C14 H21 N3 O5

RESIDUE   U3X     44
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H22  H2
CONECT      O      1 C
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  CB
CONECT      C04    3 C03  C05  H03
CONECT      C05    3 C04  C06  H04
CONECT      C06    3 C01  C05  N01
CONECT      N01    3 C06  C07  H05
CONECT      C07    4 N01  C08  H07  H06
CONECT      C08    4 C07  C09  C13  H08
CONECT      C09    4 C08  C10  H09  H10
CONECT      C10    4 C09  C11  H11  H12
CONECT      C11    4 C10  C12  H14  H13
CONECT      C12    4 C11  C13  H16  H15
CONECT      C13    4 C08  C12  H17  H18
CONECT      CB     4 C03  CA   H20  H19
CONECT      CA     4 C    N    CB   H21
CONECT      H22    1 N
CONECT      H2     1 N
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C04
CONECT      H04    1 C05
CONECT      H05    1 N01
CONECT      H07    1 C07
CONECT      H06    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H14    1 C11
CONECT      H13    1 C11
CONECT      H16    1 C12
CONECT      H15    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H20    1 CB
CONECT      H19    1 CB
CONECT      H21    1 CA
CONECT      OXT    2 C    H1
CONECT      H1     1 OXT
END   
HET    U3X             44
HETNAM     U3X 4-[(cyclohexylmethyl)amino]-L-phenylalanine
FORMUL      U3X    C16 H24 N2 O2

RESIDUE   U46     59
CONECT      OAX    2 CAW  HAX
CONECT      CAW    3 OAX  OAY  CAR
CONECT      OAY    1 CAW
CONECT      CAR    4 CAW  CAQ HAR1 HAR2
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAO HAP1 HAP2
CONECT      CAO    3 CAP  CAN  HAO
CONECT      CAN    3 CAO  CAF  HAN
CONECT      CAF    4 CAN  CAD HAF1 HAF2
CONECT      CAD    4 CAF  CAC  CAE  HAD
CONECT      CAC    4 CAD  CAB  CAT  HAC
CONECT      CAB    4 CAC  CAA HAB1 HAB2
CONECT      CAT    4 CAC  OAS HAT1 HAT2
CONECT      OAS    2 CAT  CAA
CONECT      CAA    4 CAB  OAS  CAE  HAA
CONECT      CAE    4 CAD  CAA  CAG  HAE
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    4 CAH  OAU  CAJ  HAI
CONECT      OAU    2 CAI  HAU
CONECT      CAJ    4 CAI  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAL HAK1 HAK2
CONECT      CAL    4 CAK  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAV HAM1 HAM2
CONECT      CAV    4 CAM HAV1 HAV2 HAV3
CONECT      HAX    1 OAX
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAA    1 CAA
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAU    1 OAU
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAV3    1 CAV
END   
HET    U46             59
HETSYN     U46 9,11-DIDEOXY-9,11-METHANOEPOXY PROSTAGLANDIN F2
HETNAM     U46 (5E)-7-{6-[(1E)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1
HETNAM   2 U46 ]HEPT-5-YL}HEPT-5-ENOIC ACID
FORMUL      U46    C21 H34 O4

RESIDUE   U49     54
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H41
CONECT      N5     3 C2   C10  C11
CONECT      C6     3 C2   C12  H61
CONECT      C7     3 C3   C13  H71
CONECT      C8     3 C3   C12  H81
CONECT      C9     3 C4   C13  O14
CONECT      C10    4 N5   C15 H101 H102
CONECT      C11    3 N5   C17  O39
CONECT      C12    3 C6   C8  H121
CONECT      C13    3 C7   C9  H131
CONECT      O14    2 C9   C18
CONECT      C15    4 C10  C17 H151 H152
CONECT      C17    4 C11  C15  N54 H171
CONECT      C18    3 O14  C20  C21
CONECT      C20    3 C18  C23  C24
CONECT      C21    3 C18  C25 H211
CONECT      C22    4 C26  N54 H221 H222
CONECT      C23    3 C20  C27 H231
CONECT      C24    2 C20  N28
CONECT      C25    3 C21  C27  C29
CONECT      C26    3 C22  N30  C31
CONECT      C27    3 C23  C25 H271
CONECT      N28    1 C24
CONECT      C29    4 C25  N30 H291 H292
CONECT      N30    3 C26  C29  C32
CONECT      C31    3 C26  N33 H311
CONECT      C32    3 N30  N33 H321
CONECT      N33    2 C31  C32
CONECT      O39    1 C11
CONECT      N54    3 C17  C22 H541
CONECT      H41    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H271    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H541    1 N54
END   
HET    U49             54
HETSYN     U49 COMPOUND 49
HETNAM     U49 (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,
HETNAM   2 U49 14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,
HETNAM   3 U49 12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE
FORMUL      U49    C26 H21 N5 O2

RESIDUE   U4S     40
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C1'  C2
CONECT      N3     3 C4   C2   HN3
CONECT      CAJ    4 CAH  NAT  HAJ HAJA
CONECT      C5'    4 C4'  NAT  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4     1 C4
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      CAI    4 CAG  NAT  HAI HAIA
CONECT      CAG    4 CAI  CAH  HAG HAGA
CONECT      CAH    4 CAJ  CAG  HAH HAHA
CONECT      NAT    3 CAJ  C5'  CAI
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    U4S             40
HETNAM     U4S 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)p
HETNAM   2 U4S yrimidine-2,4(1H,3H)-dione
FORMUL      U4S    C13 H19 N3 O5

RESIDUE   U51     56
CONECT      OAW    1 CAV
CONECT      CAV    3 OAW  OAX  CAR
CONECT      OAX    2 CAV  H1
CONECT      CAR    4 CAV  CAQ  H2   H3
CONECT      CAQ    4 CAR  CAP  H4   H5
CONECT      CAP    4 CAQ  CAO  H6   H7
CONECT      CAO    3 CAP  CAN  H8
CONECT      CAN    3 CAO  CAF  H10
CONECT      CAF    4 CAN  CAD  H12  H13
CONECT      CAD    4 CAF  CAC  CAE  H14
CONECT      CAC    4 CAD  CAB  NAT  H15
CONECT      CAB    4 CAC  CAA  H16  H17
CONECT      NAT    2 CAC  NAS
CONECT      NAS    2 NAT  CAA
CONECT      CAA    4 CAB  NAS  CAE  H20
CONECT      CAE    4 CAD  CAA  CAG  H21
CONECT      CAG    3 CAE  CAH  H22
CONECT      CAH    3 CAG  CAI  H23
CONECT      CAI    4 CAH  CAJ  H24  H25
CONECT      CAJ    4 CAI  CAK  H26  H27
CONECT      CAK    4 CAJ  CAL  H28  H29
CONECT      CAL    4 CAK  CAM  H30  H31
CONECT      CAM    4 CAL  CAU  H32  H33
CONECT      CAU    4 CAM  H34  H35  H36
CONECT      H1     1 OAX
CONECT      H2     1 CAR
CONECT      H3     1 CAR
CONECT      H4     1 CAQ
CONECT      H5     1 CAQ
CONECT      H6     1 CAP
CONECT      H7     1 CAP
CONECT      H8     1 CAO
CONECT      H10    1 CAN
CONECT      H12    1 CAF
CONECT      H13    1 CAF
CONECT      H14    1 CAD
CONECT      H15    1 CAC
CONECT      H16    1 CAB
CONECT      H17    1 CAB
CONECT      H20    1 CAA
CONECT      H21    1 CAE
CONECT      H22    1 CAG
CONECT      H23    1 CAH
CONECT      H24    1 CAI
CONECT      H25    1 CAI
CONECT      H26    1 CAJ
CONECT      H27    1 CAJ
CONECT      H28    1 CAK
CONECT      H29    1 CAK
CONECT      H30    1 CAL
CONECT      H31    1 CAL
CONECT      H32    1 CAM
CONECT      H33    1 CAM
CONECT      H34    1 CAU
CONECT      H35    1 CAU
CONECT      H36    1 CAU
END   
HET    U51             56
HETSYN     U51 9,11-AZOPROSTA-5Z,13E-DIEN-1-OIC ACID; U-51605
HETNAM     U51 (5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazab
HETNAM   2 U51 icyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid
FORMUL      U51    C20 H32 N2 O2

RESIDUE   U55     29
CONECT      N17    3 C11 H171 H172
CONECT      C11    3 N17  N12  C16
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  N14 H131
CONECT      N14    2 C13  C15
CONECT      C16    3 C11  C15 H161
CONECT      C15    3 N14  C16  N18
CONECT      N18    3 C15  C01 H181
CONECT      C01    3 N18  C06  C02
CONECT      C06    3 C01  C05 H061
CONECT      C05    3 C06  C04 H051
CONECT      C02    3 C01  C03 H021
CONECT      C03    3 C02  C04 H031
CONECT      C04    3 C05  C03  S07
CONECT      S07    4 C04  O08  O09  N10
CONECT      O08    1 S07
CONECT      O09    1 S07
CONECT      N10    3 S07 H101 H102
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT     H131    1 C13
CONECT     H161    1 C16
CONECT     H181    1 N18
CONECT     H061    1 C06
CONECT     H051    1 C05
CONECT     H021    1 C02
CONECT     H031    1 C03
CONECT     H101    1 N10
CONECT     H102    1 N10
END   
HET    U55             29
HETNAM     U55 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE
FORMUL      U55    C10 H11 N5 O2 S1

RESIDUE   U5P     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    U5P             34
HETNAM     U5P URIDINE-5'-MONOPHOSPHATE
FORMUL      U5P    C9 H13 N2 O9 P1

RESIDUE   U66     61
CONECT      C      3 C1   C2   C3
CONECT      C1     3 C    N    C4
CONECT      C2     3 C    C5   C6
CONECT      C3     3 C    C7   H31
CONECT      N      3 C1   C8   C9
CONECT      C4     3 C1   C10  H41
CONECT      C5     3 C2   C11  H51
CONECT      C6     3 C2   C10  H61
CONECT      C7     3 C3   C11  O
CONECT      C8     3 N    C12  O13
CONECT      C9     4 N    C14  H91  H92
CONECT      C10    3 C4   C6  H101
CONECT      C11    3 C5   C7  H111
CONECT      O      2 C7   C15
CONECT      C12    4 C8   C14  N16 H121
CONECT      O13    1 C8
CONECT      C14    4 C9   C12 H141 H142
CONECT      C15    4 O    C17  C18 H151
CONECT      N16    3 C12  C19 H161
CONECT      C17    4 C15  C20  C21 H117
CONECT      C18    4 C15  C22 H181 H182
CONECT      C19    4 N16  C23 H191 H192
CONECT      C20    4 C17  C24 H201 H202
CONECT      C21    2 C17  N25
CONECT      C22    3 C18  C24  C26
CONECT      C23    4 C19  C27 H231 H232
CONECT      C24    3 C20  C22 H241
CONECT      N25    1 C21
CONECT      C26    4 C22  N28 H261 H262
CONECT      C27    3 C23  N28  C29
CONECT      N28    3 C26  C27  C30
CONECT      C29    3 C27  NZ  H291
CONECT      C30    3 N28  NZ  H301
CONECT      NZ     2 C29  C30
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H161    1 N16
CONECT     H117    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H301    1 C30
END   
HET    U66             61
HETSYN     U66 COMPOUND 66
HETNAM     U66 (20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO
HETNAM   2 U66 -12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,1
HETNAM   3 U66 3]OXATRIAZACYCLONOADECOSINE-9-CARBONITRILE
FORMUL      U66    C27 H27 N5 O2

RESIDUE   U6M     37
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   H5   H6   H7
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H8
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H9
CONECT      O2'    2 C2'  H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      C4'    4 O4'  C3'  C5'  H13
CONECT      C5'    4 C4'  O5'  H14  H15
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O3P  O1P  O2P
CONECT      O3P    1 P
CONECT      O1P    2 P    H16
CONECT      O2P    2 P    H17
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C7
CONECT      H8     1 C1'
CONECT      H9     1 C2'
CONECT      H10    1 O2'
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C4'
CONECT      H14    1 C5'
CONECT      H15    1 C5'
xxCONECT      H16    1 O1P
xxCONECT      H17    1 O2P
END   
HET    U6M             37
HETNAM     U6M 6-methyluridine 5'-(dihydrogen phosphate)
FORMUL      U6M    C10 H15 N2 O9 P1

RESIDUE   U73     33
CONECT      O11    1 C10
CONECT      C10    3 O11  N9   C12
CONECT      N9     2 C10  C3
CONECT      C3     3 N9   N4   S2
CONECT      N4     3 C3   C5   H4
CONECT      C5     3 N4   C1   H5
CONECT      S2     2 C3   C1
CONECT      C1     3 C5   S2   C6
CONECT      C6     4 C1   C8   C7   H6
CONECT      C8     4 C6  H8C1 H8C2 H8C3
CONECT      C7     4 C6  H7C1 H7C2 H7C3
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C13  N17  H18
CONECT      H4     1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    U73             33
HETNAM     U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-ACETAMIDE
FORMUL      U73    C13 H15 N3 O1 S1

RESIDUE   U85     59
CONECT      C1     4 N1   H1   H2   H3
CONECT      N1     3 C1   C2   C3
CONECT      C2     4 N1   H4   H5   H6
CONECT      C3     3 N1   C4   C6
CONECT      C4     3 C3   C5   H7
CONECT      C5     3 C4   N2   H8
CONECT      C6     3 C3   C7   H9
CONECT      C7     3 C6   N2   H10
CONECT      N2     3 C5   C7   C8
CONECT      C8     4 N2   C9   H12  H13
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  H14
CONECT      C11    3 C10  C14  H15
CONECT      C12    3 C9   C13  H16
CONECT      C13    3 C12  C14  H17
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H18
CONECT      C17    3 C16  C20  H19
CONECT      C18    3 C15  C19  H20
CONECT      C19    3 C18  C20  H21
CONECT      C20    3 C17  C19  C21
CONECT      C21    4 C20  N3   H22  H23
CONECT      N3     3 C21  C22  C26
CONECT      C22    3 N3   N4   C24
CONECT      N4     2 C22  C23
CONECT      C23    3 N4   N5   H24
CONECT      N5     2 C23  C24
CONECT      C24    3 C22  N5   C25
CONECT      C25    3 C24  N6   N7
CONECT      N6     3 C25  H25  H26
CONECT      N7     2 C25  C26
CONECT      C26    3 N3   N7   H27
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C2
CONECT      H6     1 C2
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C16
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C21
CONECT      H23    1 C21
CONECT      H24    1 C23
CONECT      H25    1 N6
CONECT      H26    1 N6
CONECT      H27    1 C26
END   
HET    U85             59
HETNAM     U85 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)met
HETNAM   2 U85 hyl)-4-(dimethylamino)pyridinium
FORMUL      U85    C26 H26 N7 1+

RESIDUE   U89     86
CONECT      N      3 CA   C28  HN
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    2 CD   HOE
CONECT      OE2    1 CD
CONECT      C      3 CA   OT1  OT2
CONECT      OT1    2 C    HOT
CONECT      OT2    1 C
CONECT      C1     4 C2   OP4  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   N5   H41  H42
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   S    H71  H72
CONECT      S      2 C7   C8
CONECT      C8     4 S    C9   H81  H82
CONECT      C9     3 C8   O9   N10
CONECT      O9     1 C9
CONECT      N10    3 C9   C11  C22
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C20
CONECT      C15    3 C14  O15  N16
CONECT      O15    1 C15
CONECT      N16    3 C15  C17  HN6
CONECT      C17    3 N16  N18  N19
CONECT      N18    3 C17 HN81 HN82
CONECT      N19    2 C17  C20
CONECT      C20    3 C14  N19  N21
CONECT      N21    3 C20 HN11 HN12
CONECT      C22    3 N10  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 N    C25  O28
CONECT      O28    1 C28
CONECT      OP4    2 C1   P
CONECT      P      4 OP4  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HOE    1 OE1
CONECT      HOT    1 OT1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      HN5    1 N5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      HN6    1 N16
CONECT     HN81    1 N18
CONECT     HN82    1 N18
CONECT     HN11    1 N21
CONECT     HN12    1 N21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    U89             86
HETNAM     U89 N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-
HETNAM   2 U89 PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-E
HETNAM   3 U89 THYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID
FORMUL      U89    C27 H38 N7 O12 P1 S1

RESIDUE   U8D     57
CONECT      N1     3 C2   C9   C13
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   O12
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C4   C8
CONECT      C10    4 C2   C20  H10 H10A
CONECT      C11    4 C3   C21  H11 H11A
CONECT      O12    2 C6   C24
CONECT      C13    4 N1   C17  H13 H13A
CONECT      C14    3 C15  C19  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C10  H20 H20A H20B
CONECT      C21    3 C11  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21 HN23 HN2A
CONECT      C24    4 O12  C25  H24 H24A
CONECT      C25    4 C24  C30  H25 H25A
CONECT      P26    4 O27  O28  O29  C30
CONECT      O27    1 P26
CONECT      O28    2 P26 HO28
CONECT      O29    2 P26 HO29
CONECT      C30    4 C25  P26  H30 H30A
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
xxCONECT     HO28    1 O28
xxCONECT     HO29    1 O29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    U8D             57
HETNAM     U8D (3-{[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethyl-1H-indol-5
HETNAM   2 U8D -yl]oxy}propyl)phosphonic acid
FORMUL      U8D    C22 H27 N2 O5 P1

RESIDUE   U8U     42
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   S2   N3
CONECT      S2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C
CONECT      C6     3 N1   C5   H6
CONECT      C      4 C5   N    HC1  HC2
CONECT      N      3 C    CA   HN1
CONECT      CA     4 N    HA1  HA2  HA3
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O2'    2 C2' HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O3'    2 C3' HO3'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      H1'    1 C1'
CONECT     HO2'    1 O2'
CONECT      H2'    1 C2'
CONECT     HO3'    1 O3'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    U8U             42
HETNAM     U8U 5-METHYLAMINOMETHYL-2-THIOURIDINE-5'-MONOPHOSPHATE
FORMUL      U8U    C11 H18 N3 O8 P1 S1

RESIDUE   U94     50
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   C3   O4
CONECT      C3     4 C2   C5   O8   H3
CONECT      O4     1 C2
CONECT      C5     4 C3   C6   O9   H5
CONECT      C6     4 C5   C7   N10  H6
CONECT      C7     4 C6   C16  H7   H7A
CONECT      O8     2 C3   HO8
CONECT      O9     2 C5   HO9
CONECT      N10    3 C6   C11 HN10
CONECT      C11    3 N10  O12  C13
CONECT      O12    1 C11
CONECT      C13    4 C11  O14  H13 H13A
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      C16    3 C7   C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C22
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      C22    3 C19  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25 CL29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27 CL28
CONECT      C27    3 C22  C26  H27
CONECT     CL28    1 C26
CONECT     CL29    1 C24
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO8    1 O8
CONECT      HO9    1 O9
CONECT     HN10    1 N10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
END   
HET    U94             50
HETNAM     U94 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxy
HETNAM   2 U94 acetyl)amino]-L-arabinonic acid
FORMUL      U94    C20 H21 Cl2 N1 O6

RESIDUE   U98     31
CONECT      NAA    3 SAD HNAA HNAB
CONECT      FAB    1 CAG
CONECT      OAC    1 SAD
CONECT      SAD    4 NAA  OAC  OAE  CAM
CONECT      OAE    1 SAD
CONECT      FAF    1 CAG
CONECT      CAG    4 FAB  FAF  CAH  FAO
CONECT      CAH    3 CAG  CAI  CAP
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  NAK  CAR
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    3 NAK  CAM  NAS
CONECT      CAM    3 SAD  CAL  CAN
CONECT      CAN    3 CAM  CAU  HAN
CONECT      FAO    1 CAG
CONECT      CAP    3 CAH  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAJ  CAQ  HAR
CONECT      NAS    2 CAL  CAT
CONECT      CAT    3 NAS  CAU  HAT
CONECT      CAU    3 CAN  CAT  HAU
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAI    1 CAI
CONECT     HNAK    1 NAK
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
END   
HET    U98             31
HETNAM     U98 2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
FORMUL      U98    C12 H10 F3 N3 O2 S1

RESIDUE   UA1     69
CONECT      O50    1 C49
CONECT      C49    3 O50  O51  N32
CONECT      O51    2 C49  C52
CONECT      C52    4 O51  C55  C54  C53
CONECT      C55    4 C52 H551 H552 H553
CONECT      C54    4 C52 H541 H542 H543
CONECT      C53    4 C52 H531 H532 H533
CONECT      N32    3 C49  C31 HN32
CONECT      C31    4 N32  C34  C28  H31
CONECT      C34    4 C31  C37 H341 H342
CONECT      C37    3 C34  C39  C40
CONECT      C39    3 C37  C42  H39
CONECT      C42    3 C39  C38  H42
CONECT      C38    3 C42  O47  C41
CONECT      O47    2 C38 HO47
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C37  C41  H40
CONECT      C28    3 C31  O30  N19
CONECT      O30    1 C28
CONECT      N19    3 C28  C11 HN19
CONECT      C11    4 N19  C20  C66  H11
CONECT      C20    3 C11  N22  O21
CONECT      N22    3 C20  C23 HN22
CONECT      C23    4 N22 H231 H232 H233
CONECT      O21    1 C20
CONECT      C66    4 C11  C7  H661 H662
CONECT      C7     3 C66  C4   C3
CONECT      C4     3 C7   C2   H4
CONECT      C2     3 C4   C5   H2
CONECT      C3     3 C7   C6   H3
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C2   C6   N9
CONECT      N9     3 C5   S14  HN9
CONECT      S14    4 N9   O15  O16  O17
CONECT      O15    2 S14 HO15
CONECT      O16    1 S14
CONECT      O17    1 S14
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     HN32    1 N32
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H39    1 C39
CONECT      H42    1 C42
CONECT     HO47    1 O47
CONECT      H41    1 C41
CONECT      H40    1 C40
CONECT     HN19    1 N19
CONECT      H11    1 C11
CONECT     HN22    1 N22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H661    1 C66
CONECT     H662    1 C66
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN9    1 N9
CONECT     HO15    1 O15
END   
HET    UA1             69
HETNAM     UA1 N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMIN
HETNAM   2 UA1 O)-L-PHENYLALANINAMIDE
FORMUL      UA1    C24 H32 N4 O8 S1

RESIDUE   UA2     34
CONECT      C2     3 N3   N1   H2
CONECT      C4     3 C5   C9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  N4'  C3'  H4'
CONECT      N4'    3 C4'  C1' HN4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N4'  C2'  C9   H1'
CONECT      C9     3 C4   C1'  C8
CONECT      N3     2 C2   C4
CONECT      N1     2 C2   C6
CONECT      C8     3 C9   N7   H8
CONECT      N7     3 C5   C8   HN7
CONECT      N6     3 C6  HN61 HN62
CONECT      H2     1 C2
CONECT     HO5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT     HN4'    1 N4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      HN7    1 N7
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    UA2             34
HETNAM     UA2 3,4-PYRROLIDINEDIOL,2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMID
HETNAM   2 UA2 IN-7-YL)-5-(HYDROXYMETHYL)-2S,3S,4R,5R
FORMUL      UA2    C11 H15 N5 O3

RESIDUE   UA3     34
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4'  H51  H52
CONECT      C4'    4 C5'  O4'  C3'  H4
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  HB
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O3P    2 P    H3P
CONECT      P      4 O3'  O3P  O1P  O2P
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 O5'
CONECT      H51    1 C5'
CONECT      H52    1 C5'
CONECT      H4     1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      HB     1 O2'
CONECT      H1'    1 C1'
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    UA3             34
HETSYN     UA3 1-(3-O-PHOSPHONO-BETA-L-ARABINOFURANOSYL)PYRIMIDINE-2,4
HETSYN   2 UA3 (1H,3H)-DIONE
HETNAM     UA3 URACIL ARABINOSE-3'-PHOSPHATE
FORMUL      UA3    C9 H13 N2 O9 P1

RESIDUE   UA4     62
CONECT      C5     3 N4   N6   N8
CONECT      C10    4 C9  H101 H102 H103
CONECT      C13    3 C14  C12  H13
CONECT      C15    3 N20  C16  C14
CONECT      C22    4 N20  C23 H221 H222
CONECT      C24    4 C23  O25 H241 H242
CONECT      C26    4 O25 H261 H262 H263
CONECT      C28    3 C29  C27  H28
CONECT      F34    1 C31
CONECT      C31    3 F34  C32  C30
CONECT      C32    3 C31  C27  H32
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C28  C30  F33
CONECT      F33    1 C29
CONECT      C27    3 C28  C32  C18
CONECT      C18    4 C27  C35  C19  O17
CONECT      C35    4 C18 H351 H352 H353
CONECT      C19    3 C18  O21  N20
CONECT      O21    1 C19
CONECT      N20    3 C15  C22  C19
CONECT      C23    4 C22  C24 H231 H232
CONECT      O25    2 C24  C26
CONECT      C16    3 C15  C11  H16
CONECT      C14    3 C13  C15  O17
CONECT      O17    2 C18  C14
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C2
CONECT      C2     3 C11  C1   C3
CONECT      C1     3 C2   C9   N6
CONECT      C9     4 C10  C1   H91  H92
CONECT      C3     3 C2   N7   N4
CONECT      N7     3 C3  HN71 HN72
CONECT      N4     2 C5   C3
CONECT      N6     2 C5   C1
CONECT      N8     3 C5  HN81 HN82
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H28    1 C28
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT     HN81    1 N8
CONECT     HN82    1 N8
END   
HET    UA4             62
HETNAM     UA4 (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLU
HETNAM   2 UA4 OROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZ
HETNAM   3 UA4 IN-3(4H)-ONE
FORMUL      UA4    C25 H27 F2 N5 O3

RESIDUE   UA5     24
CONECT      O3     1 S1
CONECT      S1     4 O3   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     2 S1   HO2
CONECT      N1     3 S1   C3   HN1
CONECT      C3     3 N1   C6   C1
CONECT      C6     3 C3   C2   H6
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   C7   C4
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   H81  H82  H83
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C3   C4   H1
CONECT      HO2    1 O2
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H4     1 C4
CONECT      H1     1 C1
END   
HET    UA5             24
HETNAM     UA5 (4-ETHYLPHENYL)SULFAMIC ACID
FORMUL      UA5    C8 H11 N1 O3 S1

RESIDUE   UAA     18
CONECT      O2     1 C2
CONECT      N3     3 C4   C2   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   N1
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     3 C7   O8A  O8B
CONECT      O8A    1 C8
CONECT      O8B    2 C8   HO1
CONECT      O4     1 C4
CONECT      C2     3 O2   N3   N1
CONECT      N1     3 C6   C2   H1
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H1     1 N1
CONECT      HO1    1 O8B
END   
HET    UAA             18
HETSYN     UAA 6-CARBOXYMETHYLURACIL
HETNAM     UAA URACIL-6-ACETIC ACID
FORMUL      UAA    C6 H6 N2 O4

RESIDUE   UAD     56
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O01  O02  O1A  O5C
CONECT      PB     4 O02  O1B  O2B  O3B
CONECT      O01    1 PA
CONECT      O02    2 PA   PB
CONECT      C1A    4 C2A  O3B  O5A  H1A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2A    4 C1A  O2A  C3A  H2A
CONECT      O2A    2 C2A HO2A
CONECT      O2B    1 PB
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3A    4 C2A  O3A  C4A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      O3B    2 PB   C1A
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C4A    4 C3A  O4A  C5M  H4A
CONECT      O4A    2 C4A HO4A
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      O5A    2 C1A  C5M
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PA   C5C
CONECT      C5M    4 C4A  O5A  H5M H5MA
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1A    1 C1A
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H1C    1 C1C
CONECT      H2A    1 C2A
CONECT     HO2A    1 O2A
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H4A    1 C4A
CONECT     HO4A    1 O4A
CONECT      H4C    1 C4C
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT      HN3    1 N3
END   
HET    UAD             56
HETNAM     UAD [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   2 UAD yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2S,3R,4S,
HETNAM   3 UAD 5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen
HETNAM   4 UAD  diphosphate
FORMUL      UAD    C14 H22 N2 O16 P2

RESIDUE   UAG    101
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1B
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO'2
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO'3
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 PB   C1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  C18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6' HO6'
CONECT      C18    4 O3'  C20  C19  H18
CONECT      C20    4 C18 H201 H202 H203
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      N4     3 C19  C21  HN4
CONECT      C21    4 N4   C23  C22  H21
CONECT      C23    4 C21 H231 H232 H233
CONECT      C22    3 C21  O19  N5
CONECT      O19    1 C22
CONECT      N5     3 C22  C24  HN5
CONECT      C24    4 N5   C25  C28  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  O20  O21
CONECT      O20    1 C27
CONECT      O21    2 C27  HO1
CONECT      C28    3 C24  O22  O23
CONECT      O22    1 C28
CONECT      O23    2 C28  HO3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO'2    1 O2'
CONECT      H3B    1 C3B
CONECT     HO'3    1 O3B
CONECT      H4B    1 C4B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO6'    1 O6'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN5    1 N5
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      HO1    1 O21
CONECT      HO3    1 O23
END   
HET    UAG            101
HETNAM     UAG URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLU
HETNAM   2 UAG TAMATE
FORMUL      UAG    C28 H43 N5 O23 P2

RESIDUE   UAL     17
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   H5
CONECT      O      1 C
CONECT      C1     3 N1   N2   O2
CONECT      N1     3 C1   CB   H6
CONECT      N2     3 C1   HN2 HN2A
CONECT      O2     1 C1
CONECT      CA     3 C    N    CB
CONECT      CB     3 N1   CA   HB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HB     1 CB
CONECT      H5     1 N
CONECT      H6     1 N1
CONECT      HXT    1 OXT
END   
HET    UAL             17
HETNAM     UAL (2Z)-2-amino-3-(carbamoylamino)prop-2-enoic acid
FORMUL      UAL    C4 H7 N3 O3

RESIDUE   UAP     24
CONECT      S      4 O2   O1S  O2S  O3S
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 S    C2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   O61  O62
CONECT      O1S    2 S   HO1S
CONECT      O2S    1 S
CONECT      O3S    1 S
CONECT      O61    2 C6  HO61
CONECT      O62    1 C6
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT     HO1S    1 O1S
CONECT     HO61    1 O61
END   
HET    UAP             24
HETNAM     UAP 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic ac
HETNAM   2 UAP id
FORMUL      UAP    C6 H8 O9 S1

RESIDUE   UAR     34
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UAR             34
HETNAM     UAR URACIL ARABINOSE-5'-PHOSPHATE
FORMUL      UAR    C9 H13 N2 O9 P1

RESIDUE   UB1     39
CONECT      O23    1 C22
CONECT      C22    3 O23  O24  C21
CONECT      O24    2 C22 HO24
CONECT      C21    3 C22  S20  C17
CONECT      S20    2 C21  C19
CONECT      C19    3 S20 BR26  C18
CONECT     BR26    1 C19
CONECT      C18    3 C19 BR25  C17
CONECT     BR25    1 C18
CONECT      C17    3 C21  C18  C16
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C2   C4
CONECT      C2     3 N3   O14  C1
CONECT      O14    1 C2
CONECT      C1     3 C2   C13  C6
CONECT      C13    4 C1  H131 H132 H133
CONECT      C6     3 C1   N5   H6
CONECT      C4     3 N3   O15  N5
CONECT      O15    1 C4
CONECT      N5     3 C6   C4   C7
CONECT      C7     4 N5   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT     HO24    1 O24
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HO12    1 O12
END   
HET    UB1             39
HETNAM     UB1 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-
HETNAM   2 UB1 3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothioph
HETNAM   3 UB1 ene-2-carboxylic acid
FORMUL      UB1    C14 H13 Br2 N3 O6 S1

RESIDUE   UB2     57
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C29  H1
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      C29    3 C1   H29  C28
CONECT      C28    3 H28  C29  C4
CONECT      C4     3 C3   C28  C5
CONECT      C5     4 H5   H5A  C4   O6
CONECT      O6     2 C5   C7
CONECT      C7     3 O6   O27  N8
CONECT      O27    1 C7
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   P10  H9   H9A
CONECT      P10    4 C9   O12  O11  N13
CONECT      O12    1 P10
CONECT      O11    2 P10 HO11
CONECT      N13    3 P10  C14 HN13
CONECT      C14    4 N13  C16  C15  H14
CONECT      C16    3 C14  O26  N17
CONECT      O26    1 C16
CONECT      C15    4 C14  H15 H15A H15B
CONECT      N17    3 C16  C18 HN17
CONECT      C18    4 N17  C22  C19  H18
CONECT      C22    4 C18  C23  H22 H22A
CONECT      C23    4 C22  C25  C24  H23
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C19    3 C18  O21  O20
CONECT      O21    1 C19
CONECT      O20    2 C19 HO20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
xxCONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HO20    1 O20
END   
HET    UB2             57
HETNAM     UB2 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UB2 sphoryl]-L-alanyl-L-leucine
FORMUL      UB2    C18 H28 N3 O7 P1

RESIDUE   UB3     63
CONECT      C7     3 O29  O6   N8
CONECT      O29    1 C7
CONECT      O6     2 C7   C5
CONECT      C5     4 O6   C4   H5   H5A
CONECT      C4     3 C5   C30  C3
CONECT      C30    3 C4   C31  H30
CONECT      C31    3 C30  C1   H31
CONECT      C1     3 C31  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C4   C2   H3
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   P10  H9   H9A
CONECT      P10    4 C9   O12  O11  N13
CONECT      O12    1 P10
CONECT      O11    2 P10 HO11
CONECT      N13    3 P10  C14 HN13
CONECT      C14    4 N13  C18  C15  H14
CONECT      C18    3 C14  O28  N19
CONECT      O28    1 C18
CONECT      C15    4 C14  C16  C17  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C15  H17 H17A H17B
CONECT      N19    3 C18  C20 HN19
CONECT      C20    4 N19  C21  C24  H20
CONECT      C21    3 C20  O22  O23
CONECT      O22    1 C21
CONECT      C24    4 C20  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      O23    2 C21 HO23
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H9A    1 C9
xxCONECT     HO11    1 O11
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HO23    1 O23
END   
HET    UB3             63
HETNAM     UB3 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UB3 sphoryl]-L-valyl-L-leucine
FORMUL      UB3    C20 H32 N3 O7 P1

RESIDUE   UBA     39
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   N4   HB1  HB2
CONECT      N4     3 CB   C5   C3
CONECT      C5     3 N4   O8   N6
CONECT      O8     1 C5
CONECT      N6     3 C5   C1   C17
CONECT      C1     3 N6   O7   C2
CONECT      O7     1 C1
CONECT      C2     3 C1   C6   C3
CONECT      C6     4 C2   H61  H62  H63
CONECT      C3     3 N4   C2   H3
CONECT      C17    4 N6   C18 H171 H172
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  S20  H22
CONECT      S20    2 C22  C19
CONECT      C19    3 C18  S20  C10
CONECT      C10    3 C19  O2   O1
CONECT      O2     2 C10  HO2
CONECT      O1     1 C10
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      HO2    1 O2
END   
HET    UBA             39
HETNAM     UBA (S)-1-(2-AMINO-2-CARBOXYETHYL)-3(2-CARBOXYTHIOPHENE-3-Y
HETNAM   2 UBA L-METHYL)-5-METHYLPYRIMIDINE-2,4-DIONE
FORMUL      UBA    C14 H15 N3 O6 S1

RESIDUE   UBB     32
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O2P    1 P
CONECT      O3P    2 P    H3P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2' H3'1 H3'2
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
END   
HET    UBB             32
HETNAM     UBB 2',3'-DIDEOXY-URIDINE-5'-MONOPHOSPHATE
FORMUL      UBB    C9 H13 N2 O7 P1

RESIDUE   UBC     39
CONECT      O1     2 C10  HO1
CONECT      C10    3 O1   O2   C22
CONECT      O2     1 C10
CONECT      C22    3 C10  C23  C21
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C21  H26
CONECT      C21    3 C22  C26  C17
CONECT      C17    4 C21  N6  H171 H172
CONECT      N6     3 C17  C5   C1
CONECT      C5     3 N6   O8   N4
CONECT      O8     1 C5
CONECT      C1     3 N6   O7   C2
CONECT      O7     1 C1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   H3
CONECT      N4     3 C5   C3   CB
CONECT      CB     4 N4   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    HO
CONECT      OXT    1 C
CONECT      HO1    1 O1
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HO     1 O
END   
HET    UBC             39
HETNAM     UBC (S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIM
HETNAM   2 UBC IDINE-2,4-DIONE
FORMUL      UBC    C15 H15 N3 O6

RESIDUE   UBD     39
CONECT      C2     3 N1   O2   N3
CONECT      C4     3 C5   N3   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1'
CONECT      O2     1 C2
CONECT      P1     4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P1  HO1P
CONECT      O2P    2 P1  HO2P
CONECT      O3P    1 P1
CONECT      O5'    2 P1   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
CONECT      P2     4 O3'  O4P  O5P  O6P
CONECT      O4P    2 P2  HO4P
CONECT      O5P    1 P2
CONECT      O6P    2 P2  HO6P
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
xxCONECT     HO4P    1 O4P
xxCONECT     HO6P    1 O6P
END   
HET    UBD             39
HETNAM     UBD URIDINE 3',5'-BIS(DIHYDROGEN PHOSPHATE)
FORMUL      UBD    C9 H14 N2 O12 P2

RESIDUE   UBE     49
CONECT      O24    1 C22
CONECT      C22    3 O24  O23  C21
CONECT      O23    2 C22 HO23
CONECT      C21    3 C22  S20  C17
CONECT      S20    2 C21  C19
CONECT      C19    3 S20  C25  C18
CONECT      C25    3 C19  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C21  C18  C16
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C4   C2
CONECT      C4     3 N3   O15  N5
CONECT      O15    1 C4
CONECT      C2     3 N3   O14  C1
CONECT      O14    1 C2
CONECT      C1     3 C2   C13  C6
CONECT      C13    4 C1  H131 H132 H133
CONECT      C6     3 C1   N5   H6
CONECT      N5     3 C4   C6   C7
CONECT      C7     4 N5   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    3 C8   O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT     HO23    1 O23
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HO12    1 O12
END   
HET    UBE             49
HETNAM     UBE 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-
HETNAM   2 UBE 3,6-dihydropyrimidin-1(2H)-yl}methyl)-5-phenylthiophene
HETNAM   3 UBE -2-carboxylic acid
FORMUL      UBE    C20 H19 N3 O6 S1

RESIDUE   UBF     36
CONECT      O23    2 C22 HO23
CONECT      C22    3 O23  O24  C21
CONECT      O24    1 C22
CONECT      C21    3 C22  S20  C17
CONECT      S20    2 C21  C19
CONECT      C19    3 S20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C21  C18  C16
CONECT      C16    4 C17  N3  H161 H162
CONECT      N3     3 C16  C4   C2
CONECT      C4     3 N3   O15  N5
CONECT      O15    1 C4
CONECT      C2     3 N3   O14  C1
CONECT      O14    1 C2
CONECT      C1     3 C2  BR13  C6
CONECT     BR13    1 C1
CONECT      C6     3 C1   N5   H6
CONECT      N5     3 C4   C6   C7
CONECT      C7     4 N5   C8   H71  H72
CONECT      C8     4 C7   N9   C10  H8
CONECT      N9     3 C8  HN91 HN92
CONECT      C10    3 C8   O11  O12
CONECT      O11    2 C10 HO11
CONECT      O12    1 C10
CONECT     HO23    1 O23
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN91    1 N9
CONECT     HN92    1 N9
CONECT     HO11    1 O11
END   
HET    UBF             36
HETNAM     UBF 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-bromo-2,6-dioxo-3
HETNAM   2 UBF ,6-dihydropyrimidin-1(2H)-yl}methyl)thiophene-2-carboxy
HETNAM   3 UBF lic acid
FORMUL      UBF    C13 H12 Br1 N3 O6 S1

RESIDUE   UBI     49
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    UBI             49
HETNAM     UBI 2'-deoxy-5-[(2-methylpropyl)carbamoyl]uridine 5'-(dihyd
HETNAM   2 UBI rogen phosphate)
FORMUL      UBI    C14 H22 N3 O9 P1

RESIDUE   UBP     32
CONECT      N1     3 C2   C6   C7
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   C1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   N8   C9   H8
CONECT      N8     3 C8   HN8 HN8A
CONECT      C9     3 C8   O91  O92
CONECT      O91    1 C9
CONECT      O92    2 C9  HO92
CONECT      C1     4 N3   C3   H1   H1A
CONECT      C3     4 C1   C10  H3   H3A
CONECT      C10    3 C3   O3   O1
CONECT      O3     2 C10  HO3
CONECT      O1     1 C10
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT     HO92    1 O92
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
END   
HET    UBP             32
HETSYN     UBP (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimi
HETSYN   2 UBP dine-2,4-dione
HETNAM     UBP 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(
HETNAM   2 UBP 2H)-yl]-L-alanine
FORMUL      UBP    C10 H13 N3 O6

RESIDUE   UBR     33
CONECT      O1'    1 P
CONECT      P      4 O1'  OP1  OP2  O5'
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2'A
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   BR
CONECT      C6     3 N1   C5   H6
CONECT      BR     1 C5
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    UBR             33
HETNAM     UBR 5-bromo-2'-deoxyuridine 5'-(dihydrogen phosphate)
FORMUL      UBR    C9 H12 Br1 N2 O8 P1

RESIDUE   UBS     63
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O21  N10
CONECT      O21    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O22  O23  N13
CONECT      O22    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C20  H14
CONECT      C15    3 C14  O24  N16
CONECT      O24    1 C15
CONECT      C20    4 C14  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 C21  H23 H23A H23B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  C25  H17
CONECT      C18    3 C17  O19  O32
CONECT      O19    1 C18
CONECT      C25    4 C17  C26  C31  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C31    4 C25  H31 H31A H31B
CONECT      O32    2 C18 HO32
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HO32    1 O32
END   
HET    UBS             63
HETNAM     UBS N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBS sphoryl]-L-leucyl-L-valine
FORMUL      UBS    C20 H32 N3 O7 P1

RESIDUE   UBT     54
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O19  N10
CONECT      O19    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O20  O21  N13
CONECT      O20    1 P12
CONECT      O21    2 P12 HO21
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C18  H14
CONECT      C15    3 C14  O23  N16
CONECT      O23    1 C15
CONECT      C18    4 C14  C20  H18 H18A
CONECT      C20    4 C18  C22  C24  H20
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C24    4 C20  H24 H24A H24B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C27  H17 H17A
CONECT      C27    3 C17  O28  O31
CONECT      O28    1 C27
CONECT      O31    2 C27 HO31
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO21    1 O21
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HO31    1 O31
END   
HET    UBT             54
HETNAM     UBT N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBT sphoryl]-L-leucylglycine
FORMUL      UBT    C17 H26 N3 O7 P1

RESIDUE   UBU     54
CONECT      C23    3 C22  C1   H23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C1   H19
CONECT      C1     3 C23  C19  C2
CONECT      C2     4 C1   O3   H2   H2A
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   O26  N5
CONECT      O26    1 C4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     4 N5   P7   H6   H6A
CONECT      P7     4 C6   O24  O8   N9
CONECT      O24    1 P7
CONECT      O8     2 P7   HO8
CONECT      N9     3 P7   C10  HN9
CONECT      C10    4 N9   C11  C15  H10
CONECT      C11    3 C10  N12  O25
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C10  C16  H15 H15A
CONECT      C16    4 C15  C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      O25    1 C11
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT      HO8    1 O8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    UBU             54
HETNAM     UBU N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBU sphoryl]-N-ethyl-L-leucinamide
FORMUL      UBU    C17 H28 N3 O5 P1

RESIDUE   UBV     66
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O21  N10
CONECT      O21    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O22  O23  N13
CONECT      O22    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    3 C14  O28  N16
CONECT      O28    1 C15
CONECT      C24    4 C14  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  C29  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      C29    4 C17  C30  C    H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C      4 C29  H    HA   HB
CONECT      C31    4 C30  H31 H31A H31B
CONECT      O20    2 C18 HO20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HO20    1 O20
END   
HET    UBV             66
HETNAM     UBV N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBV sphoryl]-L-leucyl-L-isoleucine
FORMUL      UBV    C21 H34 N3 O7 P1

RESIDUE   UBW     63
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O21  N10
CONECT      O21    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O22  O23  N13
CONECT      O22    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C24  H14
CONECT      C15    3 C14  O28  N16
CONECT      O28    1 C15
CONECT      C24    4 C14  C25  H24 H24A
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C29  C18  H17
CONECT      C29    4 C17  C30  H29 H29A
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18 HO20
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT     HO20    1 O20
END   
HET    UBW             63
HETNAM     UBW N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBW sphoryl]-L-leucyl-L-norvaline
FORMUL      UBW    C20 H32 N3 O7 P1

RESIDUE   UBX     51
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O19  N10
CONECT      O19    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O21  O20  N13
CONECT      O21    1 P12
CONECT      O20    2 P12 HO20
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C22  H14
CONECT      C15    3 C14  N16  O23
CONECT      N16    3 C15  C17  H25
CONECT      C17    4 N16  H17 H17A  H26
CONECT      C22    4 C14  C27  H22 H22A
CONECT      O23    1 C15
CONECT      C27    4 C22  C28  C29  H27
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    4 C27  H29 H29A H29B
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO20    1 O20
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H25    1 N16
CONECT      H26    1 C17
END   
HET    UBX             51
HETNAM     UBX N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBX sphoryl]-N-methyl-L-leucinamide
FORMUL      UBX    C16 H26 N3 O5 P1

RESIDUE   UBY     57
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O21  N10
CONECT      O21    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O22  O23  N13
CONECT      O22    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C20  H14
CONECT      C15    3 C14  O24  N16
CONECT      O24    1 C15
CONECT      C20    4 C14  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 C21  H23 H23A H23B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  C25  H17
CONECT      C18    3 C17  O32  O19
CONECT      O32    1 C18
CONECT      C25    4 C17  H25 H25A H25B
CONECT      O19    2 C18 HO19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HO19    1 O19
END   
HET    UBY             57
HETNAM     UBY N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 UBY sphoryl]-L-leucyl-L-alanine
FORMUL      UBY    C18 H28 N3 O7 P1

RESIDUE   UBZ     60
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O21  N10
CONECT      O21    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O22  O23  N13
CONECT      O22    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C20  H14
CONECT      C15    3 C14  O24  N16
CONECT      O24    1 C15
CONECT      C20    4 C14  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  H22 H22A H22B
CONECT      C23    4 C21  H23 H23A H23B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  C25  H17
CONECT      C18    3 C17  O32  O19
CONECT      O32    1 C18
CONECT      C25    4 C17  C26  H25 H25A
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O19    2 C18 HO19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO19    1 O19
END   
HET    UBZ             60
HETNAM     UBZ (2S)-2-({N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hy
HETNAM   2 UBZ droxy)phosphoryl]-L-leucyl}amino)butanoic acid
FORMUL      UBZ    C19 H30 N3 O7 P1

RESIDUE   UC1     40
CONECT      C2     3 C1   C3   H2
CONECT      C4     3 C5   C3   CL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      O7     2 C8   C11
CONECT      C8     3 O7   C9   CA
CONECT      C9     3 C8   C10  C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  H11
CONECT      CA     4 C8   HA1  HA2  HA3
CONECT      C      3 C9   S    N
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 C2   C6   N
CONECT      C3     3 C2   C4   OB
CONECT      CL     1 C4
CONECT      OB     2 C3   CC
CONECT      CC     4 OB   CD   HC1  HC2
CONECT      CD     3 CC   CE   HD
CONECT      CE     3 CD   CF   CG
CONECT      CF     4 CE   HF1  HF2  HF3
CONECT      CG     4 CE   HG1  HG2  HG3
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN     1 N
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD     1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
END   
HET    UC1             40
HETSYN     UC1 UC781
HETNAM     UC1 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL
HETNAM   2 UC1 -BUT-2-ENYLOXY)-PHENYL]-AMIDE
FORMUL      UC1    C17 H18 Cl1 N1 O2 S1

RESIDUE   UC2     42
CONECT      O7     2 C8   C11
CONECT      C8     3 O7   C9   CA
CONECT      C9     3 C8   C10  C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 O7   C10  H11
CONECT      CA     4 C8   HA1  HA2  HA3
CONECT      C      3 C9   S    N
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CB
CONECT      C4     3 C3   C5   CL
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CL     1 C4
CONECT      CB     3 C3   NC   HB
CONECT      NC     2 CB   OD
CONECT      OD     2 NC   CE
CONECT      CE     4 OD   CF   CG   CH
CONECT      CF     4 CE   HF1  HF2  HF3
CONECT      CG     4 CE   HG1  HG2  HG3
CONECT      CH     4 CE   HH1  HH2  HH3
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HB     1 CB
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
END   
HET    UC2             42
HETSYN     UC2 UC10
HETNAM     UC2 N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARB
HETNAM   2 UC2 OTHIAMIDE
FORMUL      UC2    C17 H19 Cl1 N2 O2 S1

RESIDUE   UC3     38
CONECT      C      3 S    N    OF
CONECT      S      1 C
CONECT      N      3 C    C1   HN
CONECT      C1     3 N    C2   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   CA
CONECT      C4     3 C3   CL4  C5
CONECT      CL4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      CA     3 C3   OB   OA
CONECT      OB     2 CA   CC
CONECT      OA     1 CA
CONECT      CC     4 OB   CD   CE   HC
CONECT      CD     4 CC   HD1  HD2  HD3
CONECT      CE     4 CC   HE1  HE2  HE3
CONECT      OF     2 C    CG
CONECT      CG     4 OF   CH   CI   HG
CONECT      CH     4 CG   HH1  HH2  HH3
CONECT      CI     4 CG   HI1  HI2  HI3
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HC     1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HG     1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HH3    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HI3    1 CI
END   
HET    UC3             38
HETSYN     UC3 UC38
HETNAM     UC3 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]ME
HETNAM   2 UC3 THYL]AMINO]-BENZOATE
FORMUL      UC3    C14 H18 Cl1 N1 O3 S1

RESIDUE   UC4     41
CONECT      CL     1 C2
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 CL   C1   C3
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N
CONECT      C6     3 C1   C5   H6
CONECT      O7     1 C7
CONECT      C7     3 C1   O7   O8
CONECT      O8     2 C7   C8
CONECT      C8     4 O8   C9   C10  H8
CONECT      C9     4 C8   H91  H92  H93
CONECT      C10    4 C8  H101 H102 H103
CONECT      OA     2 CB   CE
CONECT      CB     3 OA   CC   CF
CONECT      CC     3 CB   S    CG
CONECT      S      2 CC   CD
CONECT      CD     4 S    CE   HD1  HD2
CONECT      CE     4 OA   CD   HE1  HE2
CONECT      CF     4 CB   HF1  HF2  HF3
CONECT      OG     1 CG
CONECT      CG     3 CC   OG   N
CONECT      N      3 C5   CG   HN
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HF3    1 CF
CONECT      HN     1 N
END   
HET    UC4             41
HETSYN     UC4 UC84
HETNAM     UC4 1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OX
HETNAM   2 UC4 ATHIIN-3-YL)CARBONYL]AMINO]BENZOATE
FORMUL      UC4    C16 H18 Cl1 N1 O4 S1

RESIDUE   UC5     40
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C6   C2   C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  C3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HO2A
CONECT      C3A    4 PA   PB  H3A1 H3A2
CONECT      PB     4 C3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    2 PB  HO2B
CONECT      O3B    1 PB
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HO2A    1 O2A
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2B    1 O2B
END   
HET    UC5             40
HETNAM     UC5 2'-DEOXY-5'-O-[(S)-HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]U
HETNAM   2 UC5 RIDINE
FORMUL      UC5    C10 H16 N2 O10 P2

RESIDUE   UCB     72
CONECT      N1     4 C4   C5   C17  C27
CONECT      N2     3 C2   C3   H25
CONECT      C1     3 C12  C20  C22
CONECT      C2     3 N2   C12  O1
CONECT      C3     4 N2   C10  C16  H32
CONECT      C4     4 N1   C21  H2   H12
CONECT      C5     4 N1   C10  H7   H16
CONECT      C6     4 C14  C23  H3   H21
CONECT      C7     3 C9   C13  H5
CONECT      C8     4 C18  C21  H9   H27
CONECT      C9     3 C7   C15  CL1
CONECT      C10    4 C3   C5   H6   H20
CONECT      C11    3 C25  C28  H30
CONECT      C12    4 C1   C2   C26  H17
CONECT      C13    3 C7   C24  H29
CONECT      C14    4 C6   C19  H1   H28
CONECT      C15    3 C9   C26  H18
CONECT      C16    4 C3   C17  H11  H14
CONECT      C17    4 N1   C16  H8   H23
CONECT      C18    4 C8   C19  H19  H24
CONECT      C19    4 C14  C18  H15  H34
CONECT      C20    3 C1   C28  O2
CONECT      C21    4 C4   C8   C23  H33
CONECT      C22    3 C1   C25  H13
CONECT      C23    4 C6   C21  H10  H31
CONECT      C24    3 C13  C26  O2
CONECT      C25    3 C11  C22  CL2
CONECT      C26    3 C12  C15  C24
CONECT      C27    4 N1   C29  H22  H26
CONECT      C28    3 C11  C20  H4
CONECT      O1     1 C2
CONECT      O2     2 C20  C24
CONECT      CL1    1 C9
CONECT      CL2    1 C25
CONECT      C29    4 C27 H291 H292 H293
CONECT      H25    1 N2
CONECT      H32    1 C3
CONECT      H2     1 C4
CONECT      H12    1 C4
CONECT      H7     1 C5
CONECT      H16    1 C5
CONECT      H3     1 C6
CONECT      H21    1 C6
CONECT      H5     1 C7
CONECT      H9     1 C8
CONECT      H27    1 C8
CONECT      H6     1 C10
CONECT      H20    1 C10
CONECT      H30    1 C11
CONECT      H17    1 C12
CONECT      H29    1 C13
CONECT      H1     1 C14
CONECT      H28    1 C14
CONECT      H18    1 C15
CONECT      H11    1 C16
CONECT      H14    1 C16
CONECT      H8     1 C17
CONECT      H23    1 C17
CONECT      H19    1 C18
CONECT      H24    1 C18
CONECT      H15    1 C19
CONECT      H34    1 C19
CONECT      H33    1 C21
CONECT      H13    1 C22
CONECT      H10    1 C23
CONECT      H31    1 C23
CONECT      H22    1 C27
CONECT      H26    1 C27
CONECT      H4     1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    UCB             72
HETSYN     UCB UCB35625
HETNAM     UCB 1-(CYCLOHEPTYLMETHYL)-4-{[(2,7-DICHLORO-9H-XANTHEN-9-YL
HETNAM   2 UCB )CARBONYL]AMINO}-1-ETHYLPIPERIDINIUM
FORMUL      UCB    C29 H37 Cl2 N2 O2 1+

RESIDUE   UCD     47
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAP    3 CAA  OAB  N2
CONECT      OAB    1 CAP
CONECT      N2     3 CAP  C2   HN2
CONECT      C2     4 N2   C1   C3   H2
CONECT      C1     4 C2   O1   O5   H1
CONECT      O1     2 C1   HO1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   CAX
CONECT      CAX    4 O3   OAM  CAU  HAX
CONECT      OAM    2 CAX  CAR
CONECT      CAR    3 OAM  CAQ  CAJ
CONECT      CAQ    3 CAR  OAE  OAC
CONECT      OAE    2 CAQ  HAE
CONECT      OAC    1 CAQ
CONECT      CAJ    3 CAR  CAS  HAJ
CONECT      CAS    4 CAJ  OAF  CAU  HAS
CONECT      OAF    2 CAS  HAF
CONECT      CAU    4 CAX  CAS  OAH  HAU
CONECT      OAH    2 CAU  HAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HN2    1 N2
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HAX    1 CAX
CONECT      HAE    1 OAE
CONECT      HAJ    1 CAJ
CONECT      HAS    1 CAS
CONECT      HAF    1 OAF
CONECT      HAU    1 CAU
CONECT      HAH    1 OAH
END   
HET    UCD             47
HETSYN     UCD 4-DEOXY-L-THREO-HEX-4-ENOPYRANOSYLURONIC ACID-(1,3)-N-A
HETSYN   2 UCD CETYL-D-GALACTOSAMINE; UNSATURATED CHONDROITIN DISACCHA
HETSYN   3 UCD RIDE
HETNAM     UCD (4S,5R,6R)-6-((2R,3R,4R,5R,6R)-3-ACETAMIDO-2,5-DIHYDROX
HETNAM   2 UCD Y-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-4-YLOXY)-4,5-DI
HETNAM   3 UCD HYDROXY-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
FORMUL      UCD    C14 H21 N1 O11

RESIDUE   UCK     44
CONECT      O01    2 C02  H01
CONECT      C02    4 O01  C03  C26  H02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05  N16  H04
CONECT      C05    3 C04  N06  O15
CONECT      N06    3 C05  C07  H06
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    3 C07  C09  C14
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  CL1  C13
CONECT      CL1    1 C11
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C08  C13  H14
CONECT      O15    1 C05
CONECT      N16    3 C04  C17  C26
CONECT      C17    3 N16  C18  O25
CONECT      C18    3 C17  C19  C24
CONECT      C19    3 C18  CL2  C21
CONECT      CL2    1 C19
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      O25    1 C17
CONECT      C26    4 C02  N16 H261 H262
CONECT      H01    1 O01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H04    1 C04
CONECT      H06    1 N06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT      H09    1 C09
CONECT      H14    1 C14
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    UCK             44
HETNAM     UCK (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)m
HETNAM   2 UCK ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      UCK    C19 H18 Cl2 N2 O3

RESIDUE   UCL     33
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CL
CONECT      C6     3 N1   C5   H6
CONECT      CL     1 C5
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    UCL             33
HETNAM     UCL 5-CHLORO-2'-DEOXYURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      UCL    C9 H12 Cl1 N2 O8 P1

RESIDUE   UCM     45
CONECT      N18    3 C29  C27  H18
CONECT      C29    3 N18  O30  C10
CONECT      O30    1 C29
CONECT      C10    3 C29  C09  C11
CONECT      C09    3 C10  C15  C08
CONECT      C15    3 C09  C16  C31
CONECT      C16    3 C15  C34  N17
CONECT      C34    3 C16  C33  H34
CONECT      C33    3 C34  C32  H33
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C15  C32  H31
CONECT      N17    3 C16  C08  C02
CONECT      C08    3 C09  N17  C07
CONECT      C07    3 C08  N06  C12
CONECT      N06    3 C07  C14  C05
CONECT      C14    3 N06  C13  C19
CONECT      C13    3 C14  C22  C12
CONECT      C22    3 C13  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C14  C20  H19
CONECT      C12    3 C07  C13  C11
CONECT      C11    3 C10  C12  C27
CONECT      C27    3 N18  C11  O28
CONECT      O28    1 C27
CONECT      C05    4 N06  O01  C04  H05
CONECT      O01    2 C05  C02
CONECT      C02    4 N17  O01  C03  H02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C05  C03 H041 H042
CONECT      H18    1 N18
CONECT      H34    1 C34
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H05    1 C05
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
END   
HET    UCM             45
HETSYN     UCM SB218078
HETNAM     UCM REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDO
HETNAM   2 UCM LO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCI
HETNAM   3 UCM NE-1,3(2H)-DIONE
FORMUL      UCM    C24 H15 N3 O3

RESIDUE   UCN     62
CONECT      O37    2 C9   H37
CONECT      C9     4 O37  N1   C10  H9
CONECT      N1     3 C9   C8   HN1
CONECT      C8     3 N1   O5   C7
CONECT      O5     1 C8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   C19
CONECT      C5     3 C6   C20  C4
CONECT      C20    3 C5   C1   N3
CONECT      C1     3 C20  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C5   C3   H4
CONECT      N3     3 C20  C19  C25
CONECT      C19    3 C6   N3   C18
CONECT      C18    3 C19  N2   C11
CONECT      N2     3 C18  C17  C21
CONECT      C17    3 N2   C12  C16
CONECT      C12    3 C17  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C17  C15  H16
CONECT      C11    3 C18  C12  C10
CONECT      C10    3 C9   C7   C11
CONECT      C21    4 N2   O4   C22  C26
CONECT      O4     2 C21  C25
CONECT      C25    4 N3   O4   C24  H25
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  N4   C22  H23
CONECT      N4     3 C23  C28  HN4
CONECT      C28    4 N4  H281 H282 H283
CONECT      C22    4 C21  C23  O6   H22
CONECT      O6     2 C22  C27
CONECT      C27    4 O6  H271 H272 H273
CONECT      C26    4 C21 H261 H262 H263
CONECT      H37    1 O37
CONECT      H9     1 C9
CONECT      HN1    1 N1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H25    1 C25
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H23    1 C23
CONECT      HN4    1 N4
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    UCN             62
HETNAM     UCN 7-HYDROXYSTAUROSPORINE
FORMUL      UCN    C28 H26 N4 O4

RESIDUE   UCP     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  CC
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      CC     4 PB   PG  HCC1 HCC2
CONECT      PG     4 CC   O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG  HOG3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT     HCC1    1 CC
CONECT     HCC2    1 CC
xxCONECT     HOG2    1 O2G
xxCONECT     HOG3    1 O3G
END   
HET    UCP             45
HETNAM     UCP PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER
FORMUL      UCP    C10 H17 N2 O13 P3

RESIDUE   UD0     89
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      C1     4 O1   C2   OA1  H1
CONECT      N1     2 C1'  C6'
CONECT      O1     2 C1   C5
CONECT      C2     4 C1   C3   N2A  H2
CONECT      C3     4 C2   C4   N3A  H3
CONECT      C4     4 C3   C5   O4A  H4
CONECT      C5     4 O1   C4   C6   H5
CONECT      C6     3 C5   O6A  O6B
CONECT      PA     4 OA1  OA2  OA3  OB4
CONECT      PB     4 O5'  OB1  OB2  OB4
CONECT      C1'    3 N1   C1A  C2'
CONECT      O1'    2 C2' HO1'
CONECT     C1'A    4C2'A  O4'  NBZ  H1'
CONECT      C1A    4 C1'  H1A H1AA H1AB
CONECT      C2'    3 C1'  O1'  C3'
CONECT     C2'A    4C1'A  O2' C3'A  H2'
CONECT      O2'    2C2'A HO2'
CONECT      C2A    3 N2A  O2A  C2B
CONECT      N2A    3 C2   C2A HN2A
CONECT      O2A    1 C2A
CONECT      C2B    4 C2A  H2B H2BA H2BB
CONECT      C3'    3 C2'  C4'  C5'
CONECT     C3'A    4C2'A  O3' C4'A  H3'
CONECT      O3'    2C3'A HO3'
CONECT      N3A    2 C3   C4'
CONECT      C4'    3 C3'  N3A  H4'
CONECT     C4'A    4C3'A  O4' C5'A H4'A
CONECT      O4'    2C1'A C4'A
CONECT      O4A    2 C4  HO4A
CONECT      C5'    3 C3'  C6'  C7'
CONECT     C5'A    4C4'A  O5'  H5' H5'A
CONECT      O5'    2 PB  C5'A
CONECT      C6'    3 N1   C5'  H6'
CONECT      O6A    1 C6
CONECT      O6B    2 C6  HO6B
CONECT      C7'    4 C5'  OP4  H7' H7'A
CONECT      OA1    2 C1   PA
CONECT      OA2    2 PA  HOA2
CONECT      OA3    1 PA
CONECT      OAE    1 CBO
CONECT      OAF    1 CBP
CONECT      CAT    3 CAU  CBO  HAT
CONECT      CAU    3 CAT  NBZ  HAU
CONECT      OB1    1 PB
CONECT      OB2    2 PB  HOB2
CONECT      OB4    2 PA   PB
CONECT      NBB    3 CBO  CBP HNBB
CONECT      CBO    3 OAE  CAT  NBB
CONECT      CBP    3 OAF  NBB  NBZ
CONECT      NBZ    3C1'A  CAU  CBP
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C7'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HO1'    1 O1'
CONECT      H1'    1C1'A
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H2'    1C2'A
CONECT     HO2'    1 O2'
CONECT     HN2A    1 N2A
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT     H2BB    1 C2B
CONECT      H3'    1C3'A
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H4'A    1C4'A
CONECT     HO4A    1 O4A
CONECT      H5'    1C5'A
CONECT     H5'A    1C5'A
CONECT      H6'    1 C6'
CONECT     HO6B    1 O6B
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
xxCONECT     HOA2    1 OA2
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
xxCONECT     HOB2    1 OB2
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT     HNBB    1 NBB
END   
HET    UD0             89
HETNAM     UD0 (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2S,3R
HETNAM   2 UD0 ,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4
HETNAM   3 UD0 -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho
HETNAM   4 UD0 ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-
HETNAM   5 UD0 hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m
HETNAM   6 UD0 ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid
FORMUL      UD0    C25 H34 N5 O22 P3

RESIDUE   UD1     66
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O1'    2 C1'  PB
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3A
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O1'  O3A  O1B  O2B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HN2'    1 N2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3A    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
END   
HET    UD1             66
HETNAM     UD1 URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
FORMUL      UD1    C17 H27 N3 O17 P2

RESIDUE   UD2     66
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O1'    2 C1'  PB
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3A
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    2 PA  HOA2
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O1'  O3A  O1B  O2B
CONECT      O1B    2 PB  HOB2
CONECT      O2B    1 PB
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT     HN2'    1 N2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3A    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O1A
xxCONECT     HOB2    1 O1B
END   
HET    UD2             66
HETSYN     UD2 (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro
HETSYN   2 UD2 xymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4
HETSYN   3 UD2 -dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetr
HETSYN   4 UD2 ahydrofuran-2-yl]methyl dihydrogen diphosphate
HETNAM     UD2 URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE
FORMUL      UD2    C17 H27 N3 O17 P2

RESIDUE   UD4     66
CONECT      N3     3 C2   C4   HN3
CONECT      C2     3 N3   N1   O2
CONECT      N1     3 C2   C6   C1B
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O7'    1 C7'
CONECT      C7'    3 O7'  C8'  N2'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      N2'    3 C7'  C2' HN2'
CONECT      C2'    4 N2'  C3'  C1'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  N4A  C5'  H4'
CONECT      N4A    3 C4' HN4A HN4B
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  H6' H6'A H6'B
CONECT      O5'    2 C5'  C1'
CONECT      C1'    4 C2'  O5'  O1'  H1'
CONECT      O1'    2 C1'  PB
CONECT      PB     4 O1'  O2B  O1B  O3A
CONECT      O2B    1 PB
CONECT      O1B    2 PB  HO1B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O2A  O1A  O5B
CONECT      O2A    2 PA  HO2A
CONECT      O1A    1 PA
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B  H5B H5BA
CONECT      C4B    4 C5B  O4B  C2B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C2B    4 C4B  O3B  C3B  H2B
CONECT      O3B    2 C2B HO3B
CONECT      C3B    4 C2B  O2'  C1B  H3B
CONECT      O2'    2 C3B HO2'
CONECT      C1B    4 N1   O4B  C3B  H1B
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT     HN2'    1 N2'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HN4A    1 N4A
CONECT     HN4B    1 N4A
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     H6'B    1 C6'
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
xxCONECT     HO2A    1 O2A
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H4B    1 C4B
CONECT      H2B    1 C2B
CONECT     HO3B    1 O3B
CONECT      H3B    1 C3B
CONECT     HO2'    1 O2'
CONECT      H1B    1 C1B
CONECT      HN3    1 N3
END   
HET    UD4             66
HETSYN     UD4 (2R,3R,4S,5S,6R)-3-(acetylamino)-5-amino-4-hydroxy-6-me
HETSYN   2 UD4 thyltetrahydro-2H-pyran-2-yl
HETNAM     UD4 UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucopyr
HETNAM   2 UD4 anose
FORMUL      UD4    C17 H28 N4 O15 P2

RESIDUE   UD5     33
CONECT      P      3 OP1  OP2  O5'
CONECT      OP1    2 P    H1P
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H2
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   F
CONECT      C6     3 N1   C5   H6
CONECT      F      1 C5
xxCONECT      H1P    1 OP1
xxCONECT      H2P    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    UD5             33
HETNAM     UD5 5-FLUOROURIDINE
FORMUL      UD5    C9 H12 F1 N2 O8 P1

RESIDUE   UD6     67
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1'  O1B  O2B  O3A
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      O1'    2 PB   C1'
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  C3'  C9'  H2'
CONECT      O2'    2 C2B HO2'
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C7'    3 O7'  C8'  C9'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      C9'    4 C2'  C7'  H9' H9'A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT      HN3    1 N3
END   
HET    UD6             67
HETSYN     UD6 UDP-2-ketoGlc
HETNAM     UD6 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl
HETNAM   2 UD6 ]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phospho
HETNAM   3 UD6 ryl] [(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis(oxidan
HETNAM   4 UD6 yl)-3-(2-oxidanylidenepropyl)oxan-2-yl] hydrogen phosph
HETNAM   5 UD6 ate
FORMUL      UD6    C18 H28 N2 O17 P2

RESIDUE   UD7     63
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N1   C5   H3
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1'  O1B  O2B  O3A
CONECT      C1'    4 O1'  C2'  O5'  H4
CONECT      O1'    2 PB   C1'
CONECT      O1A    2 PA   H5
CONECT      C1B    4 N1   C2B  O4B  H6
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  C3'  N2'  H7
CONECT      O2'    2 C2B  H8
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2'  C3B  H9
CONECT      O2B    2 PB   H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H13
CONECT      O3B    2 C3B  H14
CONECT      C4'    3 C3'  O4'  C5'
CONECT      O4'    1 C4'
CONECT      C4B    4 C3B  O4B  C5B  H15
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  O5'  C6'  H16
CONECT      O5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H17  H18
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  H19  H20  H21
CONECT      C7'    3 O7'  C8'  N2'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H22  H23  H24
CONECT      N2'    3 C2'  C7'  H25
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 O1A
CONECT      H6     1 C1B
CONECT      H7     1 C2'
CONECT      H8     1 O2'
CONECT      H9     1 C2B
xxCONECT      H10    1 O2B
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C3B
CONECT      H14    1 O3B
CONECT      H15    1 C4B
CONECT      H16    1 C5'
CONECT      H17    1 C5B
CONECT      H18    1 C5B
CONECT      H19    1 C6'
CONECT      H20    1 C6'
CONECT      H21    1 C6'
CONECT      H22    1 C8'
CONECT      H23    1 C8'
CONECT      H24    1 C8'
CONECT      H25    1 N2'
END   
HET    UD7             63
HETNAM     UD7 [(2R,3R,4R,6R)-3-acetamido-6-methyl-4-oxidanyl-5-oxidan
HETNAM   2 UD7 ylidene-oxan-2-yl] [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanyli
HETNAM   3 UD7 dene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]metho
HETNAM   4 UD7 xy-oxidanyl-phosphoryl] hydrogen phosphate
FORMUL      UD7    C17 H25 N3 O16 P2

RESIDUE   UDA     81
CONECT      C1     3 N1   C6   O1
CONECT      N1     3 C1   C3   HN1
CONECT      C3     3 N1   N2   O2
CONECT      N2     3 C3   C5   C2
CONECT      C5     3 N2   C6   H6
CONECT      C6     3 C1   C5   H7
CONECT      O1     1 C1
CONECT      O2     1 C3
CONECT      C9     4 C2   C15  O11  H9
CONECT      C2     4 N2   C9   O3   H3
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C15  C12  H4
CONECT      C15    4 C9   C4   O14  H5
CONECT      C12    4 C4   O4  H121 H122
CONECT      O14    2 C15  H14
CONECT      O11    2 C9   H11
CONECT      O4     2 C12  P1
CONECT      P1     4 O4   O5   O6   O7
CONECT      O5     1 P1
CONECT      O6     2 P1   HO6
CONECT      O7     2 P1   P2
CONECT      P2     4 O7   O8   O9   O10
CONECT      O8     2 P2   C10
CONECT      O9     1 P2
CONECT      O10    2 P2   H2
CONECT      C10    4 O8   C18  O23  H10
CONECT      C18    4 C10  C13  N3   H18
CONECT      C13    4 C18  C20  O21  H13
CONECT      C20    4 C13  C16  O22  H20
CONECT      C16    4 C20  C17  O23  H16
CONECT      C17    4 C16  O24 H171 H172
CONECT      C7     3 N3   O12  C8
CONECT      N3     3 C18  C7   HN3
CONECT      O21    2 C13  C11
CONECT      O22    2 C20  H22
CONECT      O23    2 C10  C16
CONECT      O24    2 C17  H24
CONECT      O12    1 C7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C11    4 O21  C19  O13  C14
CONECT      C19    4 C11 H191 H192 H193
CONECT      O13    2 C11  P3
CONECT      P3     4 O13  O15  O16  O17
CONECT      O15    2 P3   H15
CONECT      O16    2 P3   H1
CONECT      O17    1 P3
CONECT      C14    3 C11  O18  O19
CONECT      O18    1 C14
CONECT      O19    2 C14  H19
CONECT      HN1    1 N1
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H9     1 C9
CONECT      H3     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 O14
CONECT      H11    1 O11
xxCONECT      HO6    1 O6
CONECT      H2     1 O10
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HN3    1 N3
CONECT      H22    1 O22
CONECT      H24    1 O24
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
xxCONECT      H15    1 O15
CONECT      H1     1 O16
CONECT      H19    1 O19
END   
HET    UDA             81
HETNAM     UDA 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-
HETNAM   2 UDA N-ACETYLGLUCOSAMINE
FORMUL      UDA    C20 H32 N3 O23 P3

RESIDUE   UDB     61
CONECT      C      3 O    CA   NAS
CONECT      N      3 CA   CAG  HN
CONECT      O      1 C
CONECT      F1     1 CAL
CONECT      F2     1 CAN
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CAA  CAC  CAD
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CAC    4 CB   HAC HACA HACB
CONECT      CAD    4 CB   HAD HADA HADB
CONECT      CAG    3 N    OAH  NAI
CONECT      OAH    1 CAG
CONECT      NAI    3 CAG  CAJ HNAI
CONECT      CAJ    3 NAI  CAK  CAP
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 F1   CAK  CAM
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 F2   CAM  CAP
CONECT      CAP    3 CAJ  CAN  HAP
CONECT      NAS    3 C    CAT  CAY
CONECT      CAT    4 NAS  CAU  HAT HATA
CONECT      CAU    3 CAT  OAV  NAW
CONECT      OAV    1 CAU
CONECT      NAW    3 CAU  OAX HNAW
CONECT      OAX    2 NAW HOAX
CONECT      CAY    4 NAS  CAZ  HAY HAYA
CONECT      CAZ    4 CAY  CBA  CBD  HAZ
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CAZ  CBC  HBD HBDA
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HNAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HAP    1 CAP
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAW    1 NAW
CONECT     HOAX    1 OAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
END   
HET    UDB             61
HETNAM     UDB (S)-N-(cyclopentylmethyl)-2-(3-(3,5-difluorophenyl)urei
HETNAM   2 UDB do)-N-(2-(hydroxyamino)-2-oxoethyl)-3,3-dimethylbutanam
HETNAM   3 UDB ide
FORMUL      UDB    C21 H30 F2 N4 O4

RESIDUE   UDC     47
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   CBN
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      CBN    4 O3   CBO  CBR  CBS
CONECT      CBO    3 CBN  OBP  OBQ
CONECT      OBP    2 CBO HOBP
CONECT      OBQ    1 CBO
CONECT      CBR    4 CBN  HBR HBRA HBRB
CONECT      CBS    4 CBN  OBT  CBU  HBS
CONECT      OBT    2 CBS HOBT
CONECT      CBU    4 CBS  OBV  HBU HBUA
CONECT      OBV    2 CBU HOBV
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HOBP    1 OBP
CONECT      HBR    1 CBR
CONECT     HBRA    1 CBR
CONECT     HBRB    1 CBR
CONECT      HBS    1 CBS
CONECT     HOBT    1 OBT
CONECT      HBU    1 CBU
CONECT     HBUA    1 CBU
CONECT     HOBV    1 OBV
END   
HET    UDC             47
HETNAM     UDC 2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybut
HETNAM   2 UDC an-2-yl]-2-deoxy-alpha-D-glucopyranose
FORMUL      UDC    C13 H23 N1 O10

RESIDUE   UDD     53
CONECT      CAJ    3 CAL  CAX  HAJ
CONECT      CAL    3 CAJ  CAZ  HAL
CONECT      CAZ    3 CAL  CBF  CAM
CONECT      CBF    4 CAZ  FAB  FAC  FAA
CONECT      FAB    1 CBF
CONECT      FAC    1 CBF
CONECT      FAA    1 CBF
CONECT      CAM    3 CAZ  CAK  HAM
CONECT      CAK    3 CAM  CAX  HAK
CONECT      CAX    3 CAJ  CAK  NBE
CONECT      NBE    3 CAX  CAY  CBC
CONECT      CAY    3 NBE  CAI  CAP
CONECT      CAI    3 CAY  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  NAV  HAH
CONECT      NAV    2 CAH  CAP
CONECT      CAP    3 CAY  NAV  HAP
CONECT      CBC    4 NBE  CAS  CAR  HBC
CONECT      CAS    4 CBC  CAU HAS1 HAS2
CONECT      CAU    4 CAS  NBD HAU1 HAU2
CONECT      CAR    4 CBC  CAT HAR1 HAR2
CONECT      CAT    4 CAR  NBD HAT1 HAT2
CONECT      NBD    3 CAU  CAT  CBB
CONECT      CBB    3 NBD  NAW  CAO
CONECT      NAW    2 CBB  CAQ
CONECT      CAQ    3 NAW  CBA  HAQ
CONECT      CBA    3 CAQ  CBG  CAN
CONECT      CBG    4 CBA  FAE  FAF  FAD
CONECT      FAE    1 CBG
CONECT      FAF    1 CBG
CONECT      FAD    1 CBG
CONECT      CAN    3 CBA  CAO  HAN
CONECT      CAO    3 CBB  CAN  HAO
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HBC    1 CBC
CONECT      HAI    1 CAI
CONECT      HAP    1 CAP
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAO    1 CAO
CONECT      HAQ    1 CAQ
CONECT      HAN    1 CAN
END   
HET    UDD             53
HETNAM     UDD N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)
HETNAM   2 UDD pyridin-2-yl]piperidin-4-yl]pyridin-3-amine
FORMUL      UDD    C23 H20 F6 N4

RESIDUE   UDG    145
CONECT      N1     3 C2   C6   C11
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O15
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      C11    4 N1   C12  O14 H1'A
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C2'    4 C1'  C3'  N34  H2'
CONECT      C12    4 C11  O2'  C13 H2'A
CONECT      O2'    2 C12 HO2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  C4'  O51  H3'
CONECT      C13    4 C12  O3'  C14 H3'A
CONECT      O3'    2 C13 HO3'
CONECT      N34    3 C2'  C35 HN34
CONECT      C35    3 N34  O36  C37
CONECT      O36    1 C35
CONECT      C37    4 C35  C38  H37 H37A
CONECT      C38    4 C37  C39  O50  H38
CONECT      C39    4 C38  C40  H39 H39A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C14    4 C13  O14  C15 H4'A
CONECT      O14    2 C11  C14
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    4 C42  C44  H43 H43A
CONECT      C44    4 C43  C45  H44 H44A
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    4 C45  C47  H46 H46A
CONECT      C47    4 C46  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  H49 H49A H49B
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C15    4 C14  O15 H5'A H5AA
CONECT      O15    2 PA   C15
CONECT      O50    2 C38 HO50
CONECT      O51    2 C3'  C52
CONECT      C52    3 O51  O53  C54
CONECT      O53    1 C52
CONECT      C54    4 C52  C55  H54 H54A
CONECT      C55    4 C54  C56  O67  H55
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C56  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  C60  H59 H59A
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C60    4 C59  C61  H60 H60A
CONECT      C61    4 C60  C62  H61 H61A
CONECT      C62    4 C61  C63  H62 H62A
CONECT      C63    4 C62  C64  H63 H63A
CONECT      C64    4 C63  C65  H64 H64A
CONECT      C65    4 C64  C66  H65 H65A
CONECT      C66    4 C65  H66 H66A H66B
CONECT      O67    2 C55 HO67
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H1'A    1 C11
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H2'    1 C2'
CONECT     H2'A    1 C12
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     H3'A    1 C13
CONECT     HO3'    1 O3'
CONECT     HN34    1 N34
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT     H4'A    1 C14
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT     H49B    1 C49
CONECT      H5'    1 C5'
CONECT     H5'A    1 C15
CONECT     H5AA    1 C15
CONECT     HO50    1 O50
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT     H66B    1 C66
CONECT     HO67    1 O67
CONECT      HN3    1 N3
END   
HET    UDG            145
HETNAM     UDG (2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-d
HETNAM   2 UDG ioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrah
HETNAM   3 UDG ydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy
HETNAM   4 UDG )phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3
HETNAM   5 UDG -hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3
HETNAM   6 UDG R)-3-hydroxytetradecanoate 
FORMUL      UDG    C43 H77 N3 O20 P2

RESIDUE   UDH     59
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4'  H1'
CONECT      C2B    4 C1B  O2'  C3B  H2'
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3'  H3'
CONECT      C4B    4 C3B  O4'  C5B  H4'
CONECT      O4'    2 C1B  C4B
CONECT      O3'    2 C3B HO3'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   C1'
CONECT      O3B    2 PB  HOB3
CONECT      C1'    4 O2B  C2' H1'1 H1'2
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      C5'    4 C4'  C6'  H5B  H5D
CONECT      C6'    4 C5'  N6' H6'1 H6'2
CONECT      N6'    3 C6' HN'1 HN'2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1B
CONECT      H2'    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3B
CONECT      H4'    1 C4B
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB3    1 O3B
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
CONECT      H5B    1 C5'
CONECT      H5D    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HN'1    1 N6'
CONECT     HN'2    1 N6'
END   
HET    UDH             59
HETNAM     UDH 6-AMINOHEXYL-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      UDH    C15 H27 N3 O12 P2

RESIDUE   UDM     68
CONECT      C1'    4 C2'  CB   O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  N2'  O7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      N2'    3 C2'  C7'  H3
CONECT      CB     4 C1'  PB   HB1  HB2
CONECT      O3'    2 C3'  H4
CONECT      O4'    2 C4'  H7
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      O7'    1 C7'
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D  H1
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D  H2
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 CB   O3A  O1B  O2B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3     1 N2'
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      H4     1 O3'
CONECT      H7     1 O4'
CONECT      H6'    1 O6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT      H1     1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT      H2     1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
END   
HET    UDM             68
HETSYN     UDM ((2S,3R,4R,5S,6R)-3-ACETAMIDO-4,5-DIHYDROXY-6-(HYDROXYM
HETSYN   2 UDM ETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)METHYLPHOSPHONIC (((2R,
HETSYN   3 UDM 3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3
HETSYN   4 UDM ,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL PHOSPHORIC) AN
HETSYN   5 UDM HYDRIDE
HETNAM     UDM URIDINE-DIPHOSPHATE-METHYLENE-N-ACETYL-GLUCOSAMINE
FORMUL      UDM    C18 H29 N3 O16 P2

RESIDUE   UDO     53
CONECT      CAM    3 CAO  CBA  HAM
CONECT      CAO    3 CAM  CBB  HAO
CONECT      CBB    3 CAO  CBF  CAP
CONECT      CBF    4 CBB  FAC  FAD  FAB
CONECT      FAC    1 CBF
CONECT      FAD    1 CBF
CONECT      FAB    1 CBF
CONECT      CAP    3 CBB  CAN  HAP
CONECT      CAN    3 CAP  CBA  HAN
CONECT      CBA    3 CAM  CAN  NBE
CONECT      NBE    3 CBA  CAU  CAT
CONECT      CAU    4 NBE  CAS HAU1 HAU2
CONECT      CAS    4 CAU  NBD HAS1 HAS2
CONECT      CAT    4 NBE  CAR HAT1 HAT2
CONECT      CAR    4 CAT  NBD HAR1 HAR2
CONECT      NBD    3 CAS  CAR  CAW
CONECT      CAW    3 NBD  OAA  CBC
CONECT      OAA    1 CAW
CONECT      CBC    4 CAW  CAY  CAZ  HBC
CONECT      CAY    3 CBC  CAK  CAL
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAX  HAI
CONECT      CAX    3 CAI  CLA  CAJ
CONECT      CLA    1 CAX
CONECT      CAJ    3 CAX  CAL  HAJ
CONECT      CAL    3 CAY  CAJ  HAL
CONECT      CAZ    3 CBC  CAH  CAQ
CONECT      CAH    3 CAZ  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  NAV  HAG
CONECT      NAV    2 CAG  CAQ
CONECT      CAQ    3 CAZ  NAV  HAQ
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HBC    1 CBC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAQ    1 CAQ
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    UDO             53
HETNAM     UDO (S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluor
HETNAM   2 UDO omethyl)phenyl]piperazin-1-yl]ethanone
FORMUL      UDO    C24 H21 Cl1 F3 N3 O1

RESIDUE   UDP     39
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3' HO3'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB  HOB3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOB3    1 O3B
END   
HET    UDP             39
HETNAM     UDP URIDINE-5'-DIPHOSPHATE
FORMUL      UDP    C9 H14 N2 O12 P2

RESIDUE   UDR     65
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      CAB    4 SAV  HAB HABA HABB
CONECT      CAC    4 CAY  HAC HACA HACB
CONECT      CAD    4 CAZ  HAD HADA HADB
CONECT      CAE    4 CBA  HAE HAEA HAEB
CONECT      CAF    4 NBJ  HAF HAFA HAFB
CONECT      OAG    1 CAW
CONECT      OAH    1 CBG
CONECT      CAI    3 CAN  CAX  HAI
CONECT      CAJ    3 CAY  CBB  HAJ
CONECT      CAK    3 CBA  CBC  HAK
CONECT      CAL    3 CBB  CBE  HAL
CONECT      CAM    3 CBC  CBH  HAM
CONECT      CAN    4 CAI  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CBD  HAP HAPA
CONECT      NAQ    2 NAR  CAZ
CONECT      NAR    2 NAQ  CBD
CONECT      OAS    2 CAA  CBF
CONECT      OAT    2 CAZ  CBD
CONECT      OAU    2 CBG  CBI
CONECT      SAV    2 CAB  CAW
CONECT      CAW    3 OAG  SAV  CBE
CONECT      CAX    3 CAI  CBB  CBC
CONECT      CAY    3 CAC  CAJ  CBF
CONECT      CAZ    3 CAD  NAQ  OAT
CONECT      CBA    3 CAE  CAK  CBI
CONECT      CBB    3 CAJ  CAL  CAX
CONECT      CBC    3 CAK  CAM  CAX
CONECT      CBD    3 CAP  NAR  OAT
CONECT      CBE    3 CAL  CAW  CBF
CONECT      CBF    3 OAS  CAY  CBE
CONECT      CBG    3 OAH  OAU  NBJ
CONECT      CBH    3 CAM  CBI  NBJ
CONECT      CBI    3 OAU  CBA  CBH
CONECT      NBJ    3 CAF  CBG  CBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    UDR             65
HETSYN     UDR S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-
HETSYN   2 UDR benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-
HETSYN   3 UDR 1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate
HETNAM     UDR (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[
HETNAM   2 UDR d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-
HETNAM   3 UDR enyl)-2-methoxy-3-methylbenzothioate
FORMUL      UDR    C27 H29 N3 O5 S1

RESIDUE   UDS     32
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   C3   C11
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C10  H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 N1   C8   C10
CONECT      C10    3 C4   C5   C9
CONECT      C11    3 C2   O1   N
CONECT      O1     1 C11
CONECT      O3     2 C3   H3
CONECT      N      3 C11  CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG  HB1C HB2C
CONECT      OG     2 CB   HG
CONECT      OXT    2 C    HXT
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT      HG     1 OG
END   
HET    UDS             32
HETNAM     UDS N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE
FORMUL      UDS    C13 H12 N2 O5

RESIDUE   UDT     36
CONECT      C11    4 C10 H111 H112 H113
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   O2   H21  H22
CONECT      O2     2 C2   C1
CONECT      C1     3 O2   O1   S1
CONECT      O1     1 C1
CONECT      S1     2 C1   HS1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
END   
HET    UDT             36
HETNAM     UDT O-DECYL HYDROGEN THIOCARBONATE
FORMUL      UDT    C11 H22 O2 S1

RESIDUE   UDX     56
CONECT      C1'    4 C2'  O5'  O3B  H1'
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C1'  C5'
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 C1'  PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5A1 H5A2
CONECT      C4D    4 C5D  O4D  C3D H4A1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3A1
CONECT      O3D    2 C3D HOA3
CONECT      C2D    4 C3D  O2D  C1D H2A1
CONECT      O2D    2 C2D HOC2
CONECT      C1D    4 O4D  C2D  N1  H1'1
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H51
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO'3    1 O3'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5A1    1 C5D
CONECT     H5A2    1 C5D
CONECT     H4A1    1 C4D
CONECT     H3A1    1 C3D
CONECT     HOA3    1 O3D
CONECT     H2A1    1 C2D
CONECT     HOC2    1 O2D
CONECT     H1'1    1 C1D
CONECT      H61    1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
END   
HET    UDX             56
HETSYN     UDX UDP-ALPHA-D-XYLOPYRANOSE
HETNAM     UDX URIDINE-5'-DIPHOSPHATE-XYLOPYRANOSE
FORMUL      UDX    C14 H22 N2 O16 P2

RESIDUE   UDZ     68
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H1
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 N1   C5   H3
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1'  O1B  O2B  O3A
CONECT      C1'    4 O1'  C2'  O5'  H4
CONECT      O1'    2 PB   C1'
CONECT      O1A    1 PA
CONECT      C1B    4 N1   C2B  O4B  H5
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  C3'  N2'  H6
CONECT      O2'    2 C2B  H7
CONECT      O2A    2 PA   H8
CONECT      C2B    4 C1B  O2'  C3B  H9
CONECT      O2B    2 PB   H10
CONECT      C3'    4 C2'  O3'  C4'  H11
CONECT      O3'    2 C3'  H12
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H13
CONECT      O3B    2 C3B  H14
CONECT      C4'    4 C3'  O4'  C5'  H15
CONECT      O4'    2 C4'  H16
CONECT      C4B    4 C3B  O4B  C5B  H17
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  O5'  C6'  H18
CONECT      O5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H19  H20
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  N6'  H21  H22
CONECT      C7'    3 O7'  C8'  N2'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H23  H24  H25
CONECT      N2'    3 C2'  C7'  H26
CONECT      N41    2 N40  H27
CONECT      N40    2 N41  N6'
CONECT      N6'    2 C6'  N40
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C1B
CONECT      H6     1 C2'
CONECT      H7     1 O2'
CONECT      H8     1 O2A
CONECT      H9     1 C2B
xxCONECT      H10    1 O2B
CONECT      H11    1 C3'
CONECT      H12    1 O3'
CONECT      H13    1 C3B
CONECT      H14    1 O3B
CONECT      H15    1 C4'
CONECT      H16    1 O4'
CONECT      H17    1 C4B
CONECT      H18    1 C5'
CONECT      H19    1 C5B
CONECT      H20    1 C5B
CONECT      H21    1 C6'
CONECT      H22    1 C6'
CONECT      H23    1 C8'
CONECT      H24    1 C8'
CONECT      H25    1 C8'
CONECT      H26    1 N2'
CONECT      H27    1 N41
END   
HET    UDZ             68
HETNAM     UDZ [(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4
HETNAM   2 UDZ -bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxo
HETNAM   3 UDZ lan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosp
HETNAM   4 UDZ horyl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanyl
HETNAM   5 UDZ idene-azanium
FORMUL      UDZ    C17 H27 N6 O16 P2 1+

RESIDUE   UE1     75
CONECT      N1     3 C2   N5   S32
CONECT      C2     3 N1   N3   O35
CONECT      N3     3 C2   C4   C36
CONECT      C4     3 N3   N5   C41
CONECT      N5     2 N1   C4
CONECT      N6     2 C7   C27
CONECT      C7     3 N6   S8   N28
CONECT      S8     2 C7   C9
CONECT      C9     3 S8   C27  H9
CONECT      C10    4 C11  C13  N15  H10
CONECT      C11    3 C10  O14  H11
CONECT      N12    3 C13  C29 HN12
CONECT      C13    4 C10  N12  H13 H13A
CONECT      O14    1 C11
CONECT      N15    3 C10  C16 HN15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  N19  C27
CONECT      N19    2 C18  O20
CONECT      O20    2 N19  C21
CONECT      C21    4 O20  C22  C23  C24
CONECT      C22    3 C21  O25  O26
CONECT      C23    4 C21  H23 H23A H23B
CONECT      C24    4 C21  H24 H24A H24B
CONECT      O25    1 C22
CONECT      O26    1 C22
CONECT      C27    3 N6   C9   C18
CONECT      N28    3 C7  HN28 HN2A
CONECT      C29    3 N12  O30  N31
CONECT      O30    1 C29
CONECT      N31    3 C29  S32 HN31
CONECT      S32    4 N1   N31  O33  O34
CONECT      O33    1 S32
CONECT      O34    1 S32
CONECT      O35    1 C2
CONECT      C36    4 N3   C37  H36 H36A
CONECT      C37    4 C36  C38  O39  H37
CONECT      C38    4 C37  O40  H38 H38A
CONECT      O39    2 C37 HO39
CONECT      O40    2 C38 HO40
CONECT      C41    3 C4   N42  C46
CONECT      N42    2 C41  C43
CONECT      C43    3 N42  C44  H43
CONECT      C44    3 C43  C45  O48
CONECT      C45    3 C44  C46  O47
CONECT      C46    3 C41  C45  H46
CONECT      O47    2 C45 HO47
CONECT      O48    2 C44 HO48
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT     HN31    1 N31
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HO39    1 O39
CONECT     HO40    1 O40
CONECT      H43    1 C43
CONECT      H46    1 C46
CONECT     HO47    1 O47
CONECT     HO48    1 O48
END   
HET    UE1             75
HETSYN     UE1 MC-1 (open form)
HETNAM     UE1 (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-d
HETNAM   2 UE1 ihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5
HETNAM   3 UE1 -dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl
HETNAM   4 UE1 -10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-
HETNAM   5 UE1 11-oate
FORMUL      UE1    C23 H27 N10 O13 S2 1-

RESIDUE   UEP     40
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C6     3 N1   C7   C5
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
xxCONECT     HO3P    1 O3P
xxCONECT     HO2P    1 O2P
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    UEP             40
HETSYN     UEP 6-ethyl-UMP
HETNAM     UEP 6-ethyluridine 5'-phosphate
FORMUL      UEP    C11 H17 N2 O9 P1

RESIDUE   UF0     63
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      O1     2 C1V  HO1
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   O1Y  HB   HBA
CONECT      O1A    2 C1B  P1R
CONECT      C1B    4 O1A  C1C  H1B H1BA
CONECT      C1C    4 C1B  C1D  C1P  C1Q
CONECT      C1D    4 C1C  C1E  O1X  H1D
CONECT      C1E    3 C1D  N1F  O1G
CONECT      N1F    3 C1E  C1H HN1F
CONECT      O1G    1 C1E
CONECT      C1H    4 N1F  C1I  H1H H1HA
CONECT      C1I    4 C1H  C1J  H1I H1IA
CONECT      C1J    3 C1I  N1K  O1L
CONECT      N1K    3 C1J  C1M HN1K
CONECT      O1L    1 C1J
CONECT      C1M    4 N1K  C1N  H1M H1MA
CONECT      C1N    4 C1M  N1O  H1N H1NA
CONECT      N1O    3 C1N  C1U HN1O
CONECT      C1P    4 C1C  H1P H1PA H1PB
CONECT      C1Q    4 C1C  H1Q H1QA H1QB
CONECT      P1R    4 O1A  O1S  O1T  O1Y
CONECT      O1S    2 P1R HO1S
CONECT      O1T    1 P1R
CONECT      C1U    3 N1O  C1V  O1W
CONECT      C1V    4 O1   C1U  H1V H1VA
CONECT      O1W    1 C1U
CONECT      O1X    2 C1D HO1X
CONECT      O1Y    2 CB   P1R
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO1    1 O1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT      H1D    1 C1D
CONECT     HN1F    1 N1F
CONECT      H1H    1 C1H
CONECT     H1HA    1 C1H
CONECT      H1I    1 C1I
CONECT     H1IA    1 C1I
CONECT     HN1K    1 N1K
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT      H1N    1 C1N
CONECT     H1NA    1 C1N
CONECT     HN1O    1 N1O
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT     H1PB    1 C1P
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT     H1QB    1 C1Q
xxCONECT     HO1S    1 O1S
CONECT      H1V    1 C1V
CONECT     H1VA    1 C1V
CONECT     HO1X    1 O1X
CONECT     HOXT    1 OXT
END   
HET    UF0             63
HETNAM     UF0 O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacety
HETNAM   2 UF0 l)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-
HETNAM   3 UF0 oxobutyl]oxy}phosphoryl]-L-serine
FORMUL      UF0    C16 H31 N4 O11 P1

RESIDUE   UF2     33
CONECT      P      4 O1P  O5'  O2P  O1
CONECT      O1P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H1   H2
CONECT      C4'    4 C5'  C3'  O4'  H3
CONECT      C3'    4 C4'  O3'  C2'  H4
CONECT      O3'    2 C3'  H5
CONECT      C2'    4 C3'  F2'  C1'  H6
CONECT      F2'    1 C2'
CONECT      C1'    4 C2'  O4'  N1   H7
CONECT      O4'    2 C4'  C1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H8
CONECT      C5     3 C6   C4   H9
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C4   C2   H10
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      O2P    2 P    H11
CONECT      O1     2 P    H12
CONECT      H1     1 C5'
CONECT      H2     1 C5'
CONECT      H3     1 C4'
CONECT      H4     1 C3'
CONECT      H5     1 O3'
CONECT      H6     1 C2'
CONECT      H7     1 C1'
CONECT      H8     1 C6
CONECT      H9     1 C5
CONECT      H10    1 N3
xxCONECT      H11    1 O2P
xxCONECT      H12    1 O1
END   
HET    UF2             33
HETSYN     UF2 2'-fluoro-2'-deoxyuridine
HETNAM     UF2 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos
HETNAM   2 UF2 yl)pyrimidine-2,4(1H,3H)-dione
FORMUL      UF2    C9 H12 F1 N2 O8 P1

RESIDUE   UFG     59
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4'  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4'  C5D  H4D
CONECT      O4'    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  F4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      F4'    1 C4'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO6'    1 O6'
END   
HET    UFG             59
HETNAM     UFG URIDINE-5'-DIPHOSPHATE-4-DEOXY-4-FLUORO-ALPHA-D-GALACTO
HETNAM   2 UFG SE
FORMUL      UFG    C15 H23 F1 N2 O16 P2

RESIDUE   UFM     60
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UFM             60
HETNAM     UFM URIDINE-5'-DIPHOSPHATE-MANNOSE
FORMUL      UFM    C15 H24 N2 O17 P2

RESIDUE   UFO     31
CONECT      C2     3 C1   C3   C13
CONECT      C1     3 C2   C6   H1
CONECT      C5     3 C4   N7   C6
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      N14    3 C13 HN14 HN1A
CONECT      C13    4 C2   N14  H13 H13A
CONECT      N7     3 C5   C12  C8
CONECT      C12    4 N7   H12 H12A H12B
CONECT      C8     4 N7   C9   H8   H8A
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    3 C9   C11  C6
CONECT      C11    4 N10  H11 H11A H11B
CONECT      C6     3 C1   C5   N10
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HN14    1 N14
CONECT     HN1A    1 N14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    UFO             31
HETNAM     UFO 1-(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)metha
HETNAM   2 UFO namine
FORMUL      UFO    C11 H17 N3

RESIDUE   UFP     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      F5     1 C5
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UFP             33
HETNAM     UFP 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      UFP    C9 H12 F1 N2 O8 P1

RESIDUE   UFR     35
CONECT      O3P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C5   H6
CONECT      C7     3 C5   O5   H7
CONECT      O5     1 C7
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
END   
HET    UFR             35
HETNAM     UFR 2'-DEOXY-5-FORMYLURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      UFR    C10 H13 N2 O9 P1

RESIDUE   UFT     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      F2'    1 C2'
CONECT      C2'    4 F2'  C1'  C3'  H2'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HN3    1 N3
END   
HET    UFT             33
HETNAM     UFT 2'-deoxy-2'-fluorouridine 5'-(dihydrogen phosphate)
FORMUL      UFT    C9 H12 F1 N2 O8 P1

RESIDUE   UGA     59
CONECT      C1'    4 C2'  O5'  O3B H1'1
CONECT      C2'    4 C1'  O2'  C3' H2'1
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4' H3'1
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5' H4'1
CONECT      O4'    2 C4' HO'4
CONECT      C5'    4 C4'  O5'  C6' H5'1
CONECT      O5'    2 C1'  C5'
CONECT      C6'    3 C5'  O'P  O'Q
CONECT      O'P    1 C6'
CONECT      O'Q    2 C6' HO'6
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 C1'  PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5D
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5D    2 PA   C5D
CONECT      C5D    4 O5D  C4D H5A1 H5'2
CONECT      C4D    4 C5D  O4D  C3D H4A1
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3A1
CONECT      O3D    2 C3D HOA3
CONECT      C2D    4 C3D  O2D  C1D H2A1
CONECT      O2D    2 C2D HOC2
CONECT      C1D    4 O4D  C2D  N1  H1A1
CONECT      N1     3 C1D  C6   C2
CONECT      C6     3 N1   C5   H61
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H51
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     HO'2    1 O2'
CONECT     H3'1    1 C3'
CONECT     HO'3    1 O3'
CONECT     H4'1    1 C4'
CONECT     HO'4    1 O4'
CONECT     H5'1    1 C5'
CONECT     HO'6    1 O'Q
xxCONECT     HOB2    1 O2B
xxCONECT     HOA2    1 O2A
CONECT     H5A1    1 C5D
CONECT     H5'2    1 C5D
CONECT     H4A1    1 C4D
CONECT     H3A1    1 C3D
CONECT     HOA3    1 O3D
CONECT     H2A1    1 C2D
CONECT     HOC2    1 O2D
CONECT     H1A1    1 C1D
CONECT      H61    1 C6
CONECT      HN3    1 N3
CONECT      H51    1 C5
END   
HET    UGA             59
HETSYN     UGA UDP-GLUCURONIC ACID
HETNAM     UGA URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID
FORMUL      UGA    C15 H22 N2 O18 P2

RESIDUE   UGB     59
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O'P    1 C6'
CONECT      O'Q    2 C6' HO'Q
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C6'    3 O'P  O'Q  C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO'Q    1 O'Q
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4D    1 C4D
CONECT      H5'    1 C5'
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      HN3    1 N3
END   
HET    UGB             59
HETNAM     UGB (2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimid
HETNAM   2 UGB in-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phos
HETNAM   3 UGB phoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxan
HETNAM   4 UGB e-2-carboxylic acid
FORMUL      UGB    C15 H22 N2 O18 P2

RESIDUE   UGJ     30
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  C03  C06
CONECT      C03    3 C02  S04  C21
CONECT      S04    2 C03  C05
CONECT      C05    3 S04  C06  N20
CONECT      C06    3 C02  C05  C07
CONECT      C07    3 C06  C08  C15
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C08  C12  CL
CONECT      CL     1 C13
CONECT      C15    3 C07  C16  C18
CONECT      C16    2 C15  N17
CONECT      N17    1 C16
CONECT      C18    3 C15  N19  N20
CONECT      N19    3 C18 H191 H192
CONECT      N20    2 C05  C18
CONECT      C21    2 C03  N22
CONECT      N22    1 C21
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H191    1 N19
CONECT     H192    1 N19
END   
HET    UGJ             30
HETNAM     UGJ 3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5
HETNAM   2 UGJ -dicarbonitrile
FORMUL      UGJ    C15 H8 Cl1 N5 S1

RESIDUE   UGX     47
CONECT      O13    1 C12
CONECT      C12    3 O13  N14  C11
CONECT      N14    3 C12  C21  H14
CONECT      C21    4 N14  C15 H211 H212
CONECT      C15    4 C21  C24  C23  C22
CONECT      C24    4 C15 H241 H242 H243
CONECT      C23    4 C15 H231 H232 H233
CONECT      C22    4 C15 H221 H222 H223
CONECT      C11    4 C12  C6  H111 H112
CONECT      C6     4 C11  N5   C7   H6
CONECT      N5     3 C6   C1   C4
CONECT      C1     3 N5   C3   H1
CONECT      C7     4 C6   N8  H71C H72C
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  C4
CONECT      O10    1 C9
CONECT      C4     3 N5   C9   C2
CONECT      C2     3 C4   C3   H2
CONECT      C3     3 C1   C2   C16
CONECT      C16    3 C3   C18  C17
CONECT      C18    3 C16  S20  H18
CONECT      S20    2 C18  C19
CONECT      C19    3 S20  C17  H19
CONECT      C17    3 C16  C19  H17
CONECT      H14    1 N14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 C1
CONECT      H8     1 N8
CONECT      H2     1 C2
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
END   
HET    UGX             47
HETNAM     UGX N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3
HETNAM   2 UGX ,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
FORMUL      UGX    C18 H23 N3 O2 S1

RESIDUE   UGY     16
CONECT      OXT    2 C    HXT
CONECT      C      3 OXT  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    NB   HA
CONECT      N      3 CA   H    H2
CONECT      NB     3 CA   CG   H6
CONECT      CG     3 NB   OE   NE
CONECT      OE     1 CG
CONECT      NE     3 CG   H7   H8
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H6     1 NB
CONECT      H7     1 NE
CONECT      H8     1 NE
END   
HET    UGY             16
HETSYN     UGY (S)-2-ureidoglycine
HETNAM     UGY (2S)-amino(carbamoylamino)ethanoic acid
FORMUL      UGY    C3 H7 N3 O3

RESIDUE   UHB     66
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N11
CONECT      C05    3 C04  C06  C08
CONECT      C06    3 C01  C05  C07
CONECT      C07    3 C06  N09  O10
CONECT      C08    4 C05  N09 H081 H082
CONECT      N09    3 C07  C08 HN09
CONECT      O10    1 C07
CONECT      N11    3 C04  C12 HN11
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    4 C12  N15  H14 H14A
CONECT      N15    3 C14  C16  C20
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17  C19  C21
CONECT      C19    4 N18  C20  H19 H19A
CONECT      C20    4 N15  C19  H20 H20A
CONECT      C21    3 N18  C22  O27
CONECT      C22    4 C21  C23  O26  H22
CONECT      C23    4 C22  C24  O28  H23
CONECT      C24    4 C23  C25  O29  H24
CONECT      C25    4 C24  O26  N30  H25
CONECT      O26    2 C22  C25
CONECT      O27    1 C21
CONECT      O28    2 C23 HO28
CONECT      O29    2 C24 HO29
CONECT      N30    3 C25  C32  C33
CONECT      C31    3 C32  N34  C38
CONECT      C32    3 N30  C31  N37
CONECT      C33    3 N30  N34  H33
CONECT      N34    2 C31  C33
CONECT      N35    2 C36  C38
CONECT      C36    3 N35  N37  H36
CONECT      N37    2 C32  C36
CONECT      C38    3 C31  N35  N39
CONECT      N39    3 C38 HN39 HN3A
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     HN09    1 N09
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO28    1 O28
CONECT     HO29    1 O29
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     HN39    1 N39
CONECT     HN3A    1 N39
CONECT     HN11    1 N11
END   
HET    UHB             66
HETNAM     UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxida
HETNAM   2 UHB nyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylid
HETNAM   3 UHB ene-2,3-dihydroisoindol-4-yl)ethanamide
FORMUL      UHB    C24 H27 N9 O6

RESIDUE   UHD     48
CONECT      C2     3 N3   S1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C7   C4A
CONECT      C7     3 C4   C7A  S1
CONECT      C7A    3 C7   O7   C6
CONECT      O7     1 C7A
CONECT      C6     3 C7A  O6   C5
CONECT      O6     2 C6   HO6
CONECT      C4A    3 C4   O4   C5
CONECT      O4     1 C4A
CONECT      C5     3 C6   C4A  C8
CONECT      C8     4 C5   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      S1     2 C2   C7
CONECT      H2     1 C2
CONECT      HO6    1 O6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    UHD             48
HETSYN     UHD 3-UNDECYL-2-HYDROXYDIOXOBENZOTHIAZOL; UHDBT
HETNAM     UHD 6-HYDROXY-5-UNDECYL-1,3-BENZOTHIAZOLE-4,7-DIONE
FORMUL      UHD    C18 H25 N1 O3 S1

RESIDUE   UHF     57
CONECT      C      3 O    CA   CAY
CONECT      N      3 CA   CAT  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAB    4 CAV  HAB HABA HABB
CONECT      OAE    1 CAI
CONECT      OAF    1 CAT
CONECT      OAH    2 NBA HOAH
CONECT      CAI    3 OAE  NBA  HAI
CONECT      CAJ    3 CAK  CAV  HAJ
CONECT      CAK    3 CAJ  CAW  HAK
CONECT      CAL    3 NAQ  CAV  HAL
CONECT      CAM    4 CAA  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAY  HAO HAOA
CONECT      CAP    4 CAY  NBA  HAP HAPA
CONECT      NAQ    2 CAL  CAW
CONECT      NAR    3 CAT  CAW HNAR
CONECT      CAT    3 N    OAF  NAR
CONECT      CAV    3 CAB  CAJ  CAL
CONECT      CAW    3 CAK  NAQ  NAR
CONECT      CAY    4 C    CAO  CAP  HAY
CONECT      NBA    3 OAH  CAI  CAP
CONECT      CG1    4 CB   HG1 HG1A HG1B
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAR    1 NAR
CONECT      HAY    1 CAY
CONECT      HG1    1 CG1
CONECT     HG1A    1 CG1
CONECT     HG1B    1 CG1
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    UHF             57
HETNAM     UHF N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)
HETNAM   2 UHF ureido)-3-oxohexyl)-N-hydroxyformamide
FORMUL      UHF    C19 H30 N4 O4

RESIDUE   UI1     52
CONECT      N1     3 C2  HN11 HN12
CONECT      C2     4 N1   C3  H21A  H22
CONECT      C3     3 C2   C4   C31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C30
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    3 C8   C11  C26
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  C20
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C14  C18
CONECT      C20    3 C12  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  C26
CONECT      C26    3 C10  C25  H26
CONECT      C27    3 C22  N28  N29
CONECT      N28    2 C27  H28
CONECT      N29    3 C27 H291 H292
CONECT      C30    3 C6   C31  H30
CONECT      C31    3 C3   C30  H31
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 N28
CONECT     H291    1 N29
CONECT     H292    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    UI1             52
HETNAM     UI1 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-
HETNAM   2 UI1 (PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
FORMUL      UI1    C23 H21 N7 O1

RESIDUE   UI2     33
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 C4   C6   N17
CONECT      C6     3 C1   C5   H6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C28
CONECT      C13    3 C4   C12  H13
CONECT      N17    3 C5   C18  H17
CONECT      C18    3 N17  N19  N23
CONECT      N19    2 C18  C20
CONECT      C20    3 N19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C18  C22
CONECT      C28    3 C12  N29  N30
CONECT      N29    2 C28  H29
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H17    1 N17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H29    1 N29
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    UI2             33
HETNAM     UI2 8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
FORMUL      UI2    C15 H13 N5

RESIDUE   UI3     40
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C9
CONECT      C4     3 C3   C5   C12
CONECT      C5     3 C4   C6   C24
CONECT      C6     3 C1   C5   O19
CONECT      C9     3 C3   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C4   C11  H12
CONECT      C16    3 C11  N17  N18
CONECT      N17    2 C16  H17
CONECT      N18    3 C16 H181 H182
CONECT      O19    2 C6   C20
CONECT      C20    4 O19 H201 H202 H203
CONECT      C24    3 C5   C25  C28
CONECT      C25    3 C24  N26  H25
CONECT      N26    3 C25  N27  S34
CONECT      N27    2 N26  C28
CONECT      C28    3 C24  N27  H28
CONECT      S34    4 N26  O35  O36  C37
CONECT      O35    1 S34
CONECT      O36    1 S34
CONECT      C37    4 S34 H371 H372 H373
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H17    1 N17
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    UI3             40
HETNAM     UI3 7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHA
HETNAM   2 UI3 LENE-2-CARBOXIMIDAMIDE
FORMUL      UI3    C16 H16 N4 O3 S1

RESIDUE   UIB     65
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   N2   C4
CONECT      N2     2 C3   HN2
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  C8
CONECT      C10    4 C7   C22  N11  H10
CONECT      C22    4 C10  C16  C20  H22
CONECT      C16    4 C22  C15  C17  H16
CONECT      C15    4 C16  C13  C14  N11
CONECT      C13    4 C15 H131 H132 H133
CONECT      C14    4 C15 H141 H142 H143
CONECT      N11    3 C10  C15  C12
CONECT      C12    4 N11 H121 H122 H123
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C23  C20
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C26  O29
CONECT      C26    3 C30  C25  O27
CONECT      C25    3 C24  C26  H25
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29 H281 H282
CONECT      O29    2 C30  C28
CONECT      C20    3 C22  N19  O21
CONECT      O21    1 C20
CONECT      C18    4 C17  C41 H181 H182
CONECT      C41    4 C18 H411 H412 H413
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HN2    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H17    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT      H8     1 C8
CONECT      H9     1 C9
END   
HET    UIB             65
HETNAM     UIB (1R,3AS,4R,8AS,8BR)-4-{5-(PHENYL[1,3]DIOXOL-5-YLMETHYL)
HETNAM   2 UIB -4-ETHYL-2,3,3-TRIMETHYL-6-OXO-OCTAHYDRO-PYRROLO[3,4-C]
HETNAM   3 UIB PYRROL-1-YL}-BENZAMIDINE
FORMUL      UIB    C26 H32 N4 O3

RESIDUE   UIC     79
CONECT      C11    4 C12  C16  O13  H11
CONECT      C12    4 C11  C15 H121 H122
CONECT      O1     2 C14  C1
CONECT      C14    4 O1   C2  H141 H142
CONECT      C15    4 C12  C2   C1   H15
CONECT      C16    4 C11  C1  H161 H162
CONECT      C2     4 C14  C15  H21 H22A
CONECT      C1     4 O1   C15  C16  H1
CONECT      O13    2 C11  C21
CONECT      C21    3 O13  O21  N21
CONECT      C22    4 C23  N21  C31  H22
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      O21    1 C21
CONECT      N21    3 C21  C22 HN21
CONECT      C31    4 C22  C32  O31  H31
CONECT      C32    4 C31  N31 H321 H322
CONECT      C33    4 C34  N31 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      O31    2 C31 HO31
CONECT      O32    1 S31
CONECT      O33    1 S31
CONECT      N31    3 C32  C33  S31
CONECT      S31    4 O32  O33  N31  C41
CONECT      C41    3 S31  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C3
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C3     4 C44  O2  H31A  H32
CONECT      O2     2 C3   HO2
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HN21    1 N21
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     HO31    1 O31
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      HO2    1 O2
END   
HET    UIC             79
HETNAM     UIC (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL {(1S,
HETNAM   2 UIC 2R)-1-BENZYL-2-HYDROXY-3-[{[4-(HYDROXYMETHYL)PHENYL]SUL
HETNAM   3 UIC FONYL}(ISOBUTYL)AMINO]PROPYL}CARBAMATE
FORMUL      UIC    C29 H40 N2 O7 S1

RESIDUE   UIN     47
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3 HG21 HG22
CONECT      CG3    4 CG2 HG31 HG32 HG33
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG33    1 CG3
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
END   
HET    UIN             47
HETNAM     UIN 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCL
HETNAM   2 UIN OOCTA[B]PYRAN-2-ONE
FORMUL      UIN    C20 H24 O3

RESIDUE   UIP     63
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C42 H181 H182
CONECT      C42    4 C18 H421 H422 H423
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    UIP             63
HETNAM     UIP (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-
HETNAM   2 UIP ETHYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE
HETNAM   3 UIP NZAMIDINE
FORMUL      UIP    C26 H30 N4 O3

RESIDUE   UIQ     66
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   C10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C17    4 C16  N19  C18  H17
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C18    4 C17  C41  C42  H18
CONECT      C41    4 C18 H411 H412 H413
CONECT      C42    4 C18 H421 H422 H423
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT      H18    1 C18
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    UIQ             66
HETNAM     UIQ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-
HETNAM   2 UIQ ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL
HETNAM   3 UIQ )-BENZAMIDINE
FORMUL      UIQ    C27 H32 N4 O3

RESIDUE   UIR     64
CONECT      N1     3 C3  HN11 HN12
CONECT      C3     3 N1   C4   N2
CONECT      C4     3 C3   C9   C5
CONECT      C9     3 C4   C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C10  C6
CONECT      C10    4 C7   N11  C22  H10
CONECT      N11    3 C10  C12  C15
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 N11  C14  C16  H15
CONECT      C16    4 C15  C17  C22  H16
CONECT      C18    4 C17  C42  C41  H18
CONECT      C17    4 C16  C18  N19  H17
CONECT      C42    4 C18  C41 H421 H422
CONECT      C41    4 C18  C42 H411 H412
CONECT      N19    3 C17  C20  C23
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C10  C16  C20  H22
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C25  C32
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  O27  C30
CONECT      O27    2 C26  C28
CONECT      C28    4 O27  O29 H281 H282
CONECT      O29    2 C28  C30
CONECT      C30    3 C26  O29  C31
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C24  C31  H32
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C4   C6   H5
CONECT      N2     2 C3   HN2
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN2    1 N2
END   
HET    UIR             64
HETNAM     UIR (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOP
HETNAM   2 UIR ROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BE
HETNAM   3 UIR NZAMIDINE
FORMUL      UIR    C27 H30 N4 O3

RESIDUE   UIZ     70
CONECT      N1     2 C3   HN1
CONECT      C3     3 N1   N2   C4
CONECT      N2     3 C3  HN21 HN22
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C10  C8
CONECT      C10    4 C7   C22  N11  H10
CONECT      C22    4 C10  C20  C16  H22
CONECT      C20    3 C22  O21  N19
CONECT      O21    1 C20
CONECT      N19    3 C20  C23  C17
CONECT      C23    4 N19  C24 H231 H232
CONECT      C24    3 C23  C32  C25
CONECT      C32    3 C24  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  O29  C26
CONECT      O29    2 C30  C28
CONECT      C28    4 O29  O27 H281 H282
CONECT      O27    2 C28  C26
CONECT      C26    3 C30  O27  C25
CONECT      C25    3 C24  C26  H25
CONECT      C17    4 N19  C16  C1   H17
CONECT      C16    4 C22  C17  C15  H16
CONECT      C15    4 C16  C14  N11  H15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  N11 H121 H122
CONECT      N11    3 C10  C15  C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   H9
CONECT      C1     4 C17  C2  H11A  H12
CONECT      C2     3 C1   C11  C27
CONECT      C11    3 C2   C18  H11
CONECT      C18    3 C11  C19  H18
CONECT      C19    3 C18  C21  H19
CONECT      C21    3 C19  C27  H21
CONECT      C27    3 C2   C21  H27
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H25    1 C25
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H27    1 C27
END   
HET    UIZ             70
HETNAM     UIZ (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1
HETNAM   2 UIZ -BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-B
HETNAM   3 UIZ ENZAMIDINE
FORMUL      UIZ    C31 H32 N4 O3

RESIDUE   UJ6     36
CONECT      O1     1 C2
CONECT      C2     3 O1   C3   N19
CONECT      C3     4 C2   C4   C17  H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C13
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   O9   C12
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   O11  H10 H10A
CONECT      O11    2 C10  C12
CONECT      C12    3 C8   O11  C13
CONECT      C13    3 C5   C12  C14
CONECT      C14    3 C13  O15  O16
CONECT      O15    2 C14 HO15
CONECT      O16    1 C14
CONECT      C17    3 C3   C18  C23
CONECT      C18    3 C17  N19  C20
CONECT      N19    3 C2   C18 HN19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C17  C22  H23
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO15    1 O15
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    UJ6             36
HETNAM     UJ6 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-be
HETNAM   2 UJ6 nzodioxole-4-carboxylic acid
FORMUL      UJ6    C17 H13 N1 O5

RESIDUE   UKA    104
CONECT      C1     4 C2   O3   C4   H1
CONECT      N1     3 C4   C8   C10
CONECT      O1     2 C3   C4
CONECT      C2     4 C1   O2   C3   H2
CONECT      N2     3 C5   C6   HN2
CONECT      O2     2 C2   HO2
CONECT      C3     4 O1   C2   C5   H3
CONECT      N3     2 C8   C9
CONECT      O3     2 C1   HO3
CONECT      C4     4 C1   N1   O1   H4
CONECT      N4     2 C11  C12
CONECT      O4     1 C5
CONECT      C5     3 N2   C3   O4
CONECT      N5     2 C10  C12
CONECT      O5     1 C27
CONECT      C6     4 N2   C7   H6   H6A
CONECT      N6     3 C11  C13  HN6
CONECT      O6     1 C30
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      N7     3 C27  C28  HN7
CONECT      C8     3 N1   N3   H8
CONECT      N8     3 C29  C30  HN8
CONECT      C9     3 N3   C10  C11
CONECT      N9     3 C30  C31  HN9
CONECT      C10    3 N1   N5   C9
CONECT      N10    3 C33  C34  C40
CONECT      C11    3 N4   N6   C9
CONECT      N11    2 C39  C40
CONECT      C12    3 N4   N5   C27
CONECT      C13    4 N6   C14  H13 H13A
CONECT      C14    4 C13  C15  C16  H14
CONECT      C15    3 C14  C17  C21
CONECT      C16    3 C14  C22  C26
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C15  C20  H21
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      C27    3 O5   N7   C12
CONECT      C28    4 N7   C29  H28 H28A
CONECT      C29    4 N8   C28  H29 H29A
CONECT      C30    3 O6   N8   N9
CONECT      C31    4 N9   C32  C35  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 N10  C32  H33 H33A
CONECT      C34    4 N10  C35  H34 H34A
CONECT      C35    4 C31  C34  H35 H35A
CONECT      C36    3 C37  C40  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 N11  C38  H39
CONECT      C40    3 N10  N11  C36
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      HN8    1 N8
CONECT      HN9    1 N9
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
END   
HET    UKA            104
HETNAM     UKA 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcar
HETNAM   2 UKA bamoyl)-3,4-dihydroxy-oxolan-2-yl]-N-[2-[(1-pyridin-2-y
HETNAM   3 UKA lpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxami
HETNAM   4 UKA de
FORMUL      UKA    C40 H47 N11 O6

RESIDUE   UKC     40
CONECT      C1     3 O    C2   N
CONECT      O      2 C1   C
CONECT      C      4 O    H1   H2A  H3A
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N1   C14
CONECT      N1     3 C4   C5   C8
CONECT      C5     3 N1   C6   C7
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     3 C5   N4   H7
CONECT      N4     2 C7   C8
CONECT      C8     3 N1   N4   C9
CONECT      C9     3 C8   C10  C13
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N2   H12
CONECT      N2     2 C12  C13
CONECT      C13    3 C9   N2   N3
CONECT      N3     3 C13  C14  C15
CONECT      C14    3 C4   N3   N
CONECT      N      2 C1   C14
CONECT      C15    4 N3   C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H1     1 C
CONECT      H2A    1 C
CONECT      H3A    1 C
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    UKC             40
HETNAM     UKC 8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBEN
HETNAM   2 UKC ZO[E,H]AZULENE
FORMUL      UKC    C17 H17 N5 O1

RESIDUE   UKP     91
CONECT      N      3 CA   S    HN1
CONECT      CA     4 N    CB   C    HA1
CONECT      CX     3 CE1  NX1  NX2
CONECT      O      1 C
CONECT      CB     4 CA   CG1 HCB1 HCB2
CONECT      CG1    3 CB   CD1  CD2
CONECT      CD1    3 CG1  CE1 HD11
CONECT      CE1    3 CX   CD1  CZ
CONECT      CZ     3 CE1  CE2  HZ1
CONECT      CE2    3 CZ   CD2 HE21
CONECT      CD2    3 CG1  CE2 HD21
CONECT      NX1    3 CX  HX11 HX12
CONECT      NX2    2 CX  HX21
CONECT      C      3 CA   O    N1
CONECT      C6     3 C7   C11  S
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H81
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11 H101
CONECT      C11    3 C6   C10  C15
CONECT      C12    4 C7   C13  C14 H121
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 C11  C16  C17 H151
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C15 H171 H172 H173
CONECT      C18    4 C9   C19  C20 H181
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      S      4 N    C6   OS1  OS2
CONECT      OS1    1 S
CONECT      OS2    1 S
CONECT      N1     3 C    C1   C5
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   N2   H21  H22
CONECT      N2     3 C2   C4   C21
CONECT      C4     4 N2   C5   H41  H42
CONECT      C5     4 N1   C4   H51  H52
CONECT      C21    3 N2   O1   C22
CONECT      O1     1 C21
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      HN1    1 N
CONECT      HA1    1 CA
CONECT     HCB1    1 CB
CONECT     HCB2    1 CB
CONECT     HD11    1 CD1
CONECT      HZ1    1 CZ
CONECT     HE21    1 CE2
CONECT     HD21    1 CD2
CONECT     HX11    1 NX1
CONECT     HX12    1 NX1
CONECT     HX21    1 NX2
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    UKP             91
HETSYN     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA
HETSYN   2 UKP LANINE]]-PIPERAZINE-N'-BETA-ALANINE
HETNAM     UKP [2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLA
HETNAM   2 UKP LANINYL]]-N'-BETA-ALANINYL-PIPERAZINE
FORMUL      UKP    C32 H48 N6 O4 S1

RESIDUE   UKW     31
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C02  N06  C25  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C14
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C09  C13  H14
CONECT      C15    2 C12  C16
CONECT      C16    2 C15  H16
CONECT      C25    4 C05  C26  O27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      O27    2 C25 HO27
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT     HO27    1 O27
END   
HET    UKW             31
HETNAM     UKW 4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]b
HETNAM   2 UKW enzamide
FORMUL      UKW    C13 H12 N2 O4

RESIDUE   ULA    129
CONECT      O4     1 C7
CONECT      C7     3 O4   C6   C8
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21 H22A
CONECT      C1     3 C2   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C24
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C36  C10  H9
CONECT      C36    4 C9  H361 H362 H363
CONECT      C10    3 C9   C11  N1
CONECT      C11    3 C10  O5   H11
CONECT      O5     2 C11  C12
CONECT      N1     2 C10  C12
CONECT      C12    3 O5   N1   C13
CONECT      C13    3 C12  C14  N2
CONECT      C14    3 C13  O6   H14
CONECT      O6     2 C14  C15
CONECT      N2     2 C13  C15
CONECT      C15    3 O6   N2   C16
CONECT      C16    3 C15  N3   C17
CONECT      N3     2 C16  C18
CONECT      C17    3 C16  O7   H17
CONECT      O7     2 C17  C18
CONECT      C18    3 N3   O7   C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  O8   C23  H22
CONECT      O8     2 C22  C46
CONECT      C46    4 O8  H461 H462 H463
CONECT      C23    4 C22  C37  C24  H23
CONECT      C37    4 C23 H371 H372 H373
CONECT      C24    4 O2   C23  C25  H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C26  C45
CONECT      C45    4 O9  H451 H452 H453
CONECT      C27    4 C26  C38  C28  H27
CONECT      C38    4 C27 H381 H382 H383
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    3 C29  O10  C31
CONECT      O10    1 C30
CONECT      C31    4 C30  C39  C32  H31
CONECT      C39    4 C31 H391 H392 H393
CONECT      C32    4 C31  C33  O11  H32
CONECT      C33    4 C32  C40  C34  H33
CONECT      C40    4 C33 H401 H402 H403
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  N4   H35
CONECT      N4     3 C35  C42  C41
CONECT      C42    4 N4  H421 H422 H423
CONECT      C41    4 N4   O12 H411 H412
CONECT      O12    2 C41 HO21
CONECT      O11    2 C32  C43
CONECT      C43    3 O11  O13  C44
CONECT      O13    1 C43
CONECT      C44    4 C43 H441 H442 H443
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H22    1 C22
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT      H23    1 C23
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT      H27    1 C27
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     HO21    1 O12
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
END   
HET    ULA            129
HETNAM     ULA ULAPUALIDE A
FORMUL      ULA    C46 H66 N4 O13

RESIDUE   ULF     37
CONECT      F7'    1 C6'
CONECT      C6'    4 F7'  C8'  C2'  H1
CONECT      C8'    4 C6'  C4'  H2   H3
CONECT      C2'    4 C6'  C3'  C1'  H4
CONECT      C3'    4 C2'  O3'  C4'  H5
CONECT      O3'    2 C3'  H6
CONECT      C1'    4 C2'  O4'  N1   H7
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 C8'  C3'  O4'  C5'
CONECT      C5'    4 C4'  O5'  H8   H9
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP2  OP1  OP3
CONECT      OP2    2 P    H11
CONECT      OP1    1 P
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H12
CONECT      C5     3 C6   C4   H13
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   H14
CONECT      C2     3 N1   N3   O2
CONECT      O2     1 C2
CONECT      H1     1 C6'
CONECT      H2     1 C8'
CONECT      H3     1 C8'
CONECT      H4     1 C2'
CONECT      H5     1 C3'
CONECT      H6     1 O3'
CONECT      H7     1 C1'
CONECT      H8     1 C5'
CONECT      H9     1 C5'
CONECT      H12    1 C6
CONECT      H13    1 C5
CONECT      H14    1 N3
CONECT      OP3    2 P    H10
xxCONECT      H10    1 OP3
xxCONECT      H11    1 OP2
END   
HET    ULF             37
HETNAM     ULF [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 ULF H)-yl)-5-fluoro-7-hydroxy-2-oxabicyclo[2.2.1]hept-1-yl]
HETNAM   3 ULF methyl dihydrogen phosphate
FORMUL      ULF    C11 H14 F1 N2 O8 P1

RESIDUE   ULI    122
CONECT      CAA    4 CAB  HAA HAAA HAAB
CONECT      CAB    4 CAA  CAC  HAB HABA
CONECT      CAC    4 CAB  CAD  HAC HACA
CONECT      CAD    4 CAC  CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  CAG  HAF HAFA
CONECT      CAG    4 CAF  CAH  HAG HAGA
CONECT      CAH    4 CAG  CAI  HAH HAHA
CONECT      CAI    4 CAH  CAJ  HAI HAIA
CONECT      CAJ    4 CAI  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  CAW  HAV HAVA
CONECT      CAW    4 CAV  CBM  HAW HAWA
CONECT      CAX    4 CAY  HAX HAXA  C40
CONECT      CAY    4 CAX  CAZ  HAY  H79
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  CBE  HBD HBDA
CONECT      CBE    4 CBD  CBF  HBE HBEA
CONECT      CBF    4 CBE  CBG  HBF HBFA
CONECT      CBG    4 CBF  CBH  HBG HBGA
CONECT      CBH    4 CBG  CBI  HBH HBHA
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    4 CBI  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  CBL  HBK HBKA
CONECT      CBL    4 CBK  CBM  HBL HBLA
CONECT      CBM    4 CAW  CBL  HBM HBMA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT      HBL    1 CBL
CONECT     HBLA    1 CBL
CONECT      HBM    1 CBM
CONECT     HBMA    1 CBM
CONECT      C40    4 CAX  H80  H81  H82
CONECT      H79    1 CAY
CONECT      H80    1 C40
CONECT      H81    1 C40
CONECT      H82    1 C40
END   
HET    ULI            122
HETSYN     ULI n-Tetracontane
HETNAM     ULI tetracontane
FORMUL      ULI    C40 H82

RESIDUE   ULP     89
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C3     3 O3  C2'A C4'A
CONECT      N3     3 C2   C4   HN3
CONECT      O3     2 C3   HO3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5C
CONECT      PB     4 O1B  O2B  O3A  O3B
CONECT      O'P    2 C6' HO'P
CONECT      O'Q    1 C6'
CONECT      C1'    4 C2'  O3B  O5'  H1'
CONECT      N1'    2C2'A C6'A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7' HN2'
CONECT     C2'A    3 C3   N1'  C2A
CONECT      C2A    4C2'A  H2A H2AA H2AB
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3'    4 C2'  N3'  C4'  H3'
CONECT      N3'    2 C3'  C4A
CONECT      O3A    2 PA   PB
CONECT      O3B    2 PB   C1'
CONECT      C3C    4 C2C  O3C  C4C  H3C
CONECT      O3C    2 C3C HO3C
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT     C4'A    3 C3   C4A C5'A
CONECT      C4A    3 N3' C4'A  H4A
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT     C5'A    3C4'A  C5A C6'A
CONECT      C5A    4C5'A  OP4  H5A H5AA
CONECT      C5C    4 C4C  O5C  H5C H5CA
CONECT      O5C    2 PA   C5C
CONECT      C6'    3 O'P  O'Q  C5'
CONECT     C6'A    3 N1' C5'A  H6'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HO'P    1 O'P
CONECT      H1'    1 C1'
xxCONECT     HO1B    1 O1B
CONECT      H1C    1 C1C
CONECT      H2'    1 C2'
CONECT     HN2'    1 N2'
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
xxCONECT     HO2A    1 O2A
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3'    1 C3'
CONECT      H3C    1 C3C
CONECT     HO3C    1 O3C
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4A    1 C4A
CONECT      H4C    1 C4C
CONECT      H5'    1 C5'
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT      H6'    1C6'A
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    ULP             89
HETNAM     ULP (2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S
HETNAM   2 ULP ,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4
HETNAM   3 ULP -dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phospho
HETNAM   4 ULP ryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-
HETNAM   5 ULP hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}m
HETNAM   6 ULP ethylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid 
HETNAM   7 ULP (non-preferred name)
FORMUL      ULP    C25 H34 N5 O22 P3

RESIDUE   UM0     49
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   CBC  HN2
CONECT      CBC    3 N2   CBE  OBD
CONECT      CBE    4 CBC  HBE HBEA HBEB
CONECT      OBD    1 CBC
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C2   C4   O3   H3
CONECT      O3     2 C3   CBN
CONECT      CBN    4 O3   CBQ  CBO  HBN
CONECT      CBQ    4 CBN  HBQ HBQA HBQB
CONECT      CBO    3 CBN  OBP  N
CONECT      OBP    1 CBO
CONECT      N      3 CBO  CBA  HN
CONECT      CBA    4 N    CBB  C    HBA
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      C      3 CBA  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C   HOXT
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
CONECT     HBEB    1 CBE
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HBN    1 CBN
CONECT      HBQ    1 CBQ
CONECT     HBQA    1 CBQ
CONECT     HBQB    1 CBQ
CONECT      HN     1 N
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HOXT    1 OXT
END   
HET    UM0             49
HETNAM     UM0 (2S)-2-[[(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihyd
HETNAM   2 UM0 roxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]prop
HETNAM   3 UM0 anoic acid
FORMUL      UM0    C14 H24 N2 O9

RESIDUE   UM1     30
CONECT      NCF    3 CCG HNCF HNCA
CONECT      CCG    4 NCF  CCR  HCG HCGA
CONECT      CCR    3 CCG  OCS  NCT
CONECT      OCS    1 CCR
CONECT      NCT    3 CCR  CCU HNCT
CONECT      CCU    4 NCT  CCV  CCW  HCU
CONECT      CCV    4 CCU  HCV HCVA HCVB
CONECT      CCW    3 CCU  OCX  NCY
CONECT      OCX    1 CCW
CONECT      NCY    3 CCW  CCZ HNCY
CONECT      CCZ    4 NCY  CDA  CDB  HCZ
CONECT      CDA    4 CCZ  HDA HDAA HDAB
CONECT      CDB    3 CCZ  ODC  ODB
CONECT      ODC    1 CDB
CONECT      ODB    2 CDB HODB
CONECT     HNCF    1 NCF
CONECT     HNCA    1 NCF
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT     HNCT    1 NCT
CONECT      HCU    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT     HCVB    1 CCV
CONECT     HNCY    1 NCY
CONECT      HCZ    1 CCZ
CONECT      HDA    1 CDA
CONECT     HDAA    1 CDA
CONECT     HDAB    1 CDA
CONECT     HODB    1 ODB
END   
HET    UM1             30
HETSYN     UM1 glycyl-D-alanyl-D-alanine
HETNAM     UM1 (2R)-2-[[(2R)-2-(2-aminoethanoylamino)propanoyl]amino]p
HETNAM   2 UM1 ropanoic acid
FORMUL      UM1    C8 H15 N3 O4

RESIDUE   UM2     26
CONECT      CCH    4 CCI  HCH HCHA HCHB
CONECT      CCI    4 CCH  CCJ  HCI HCIA
CONECT      CCJ    4 CCI  CCK  HCJ HCJA
CONECT      CCK    4 CCJ  NCL  HCK HCKA
CONECT      NCL    3 CCK  CCM HNCL
CONECT      CCM    3 NCL  OCN  CCO
CONECT      OCN    1 CCM
CONECT      CCO    4 CCM  CCP  NCQ  HCO
CONECT      CCP    4 CCO  HCP HCPA HCPB
CONECT      NCQ    3 CCO HNCQ HNCA
CONECT      HCH    1 CCH
CONECT     HCHA    1 CCH
CONECT     HCHB    1 CCH
CONECT      HCI    1 CCI
CONECT     HCIA    1 CCI
CONECT      HCJ    1 CCJ
CONECT     HCJA    1 CCJ
CONECT      HCK    1 CCK
CONECT     HCKA    1 CCK
CONECT     HNCL    1 NCL
CONECT      HCO    1 CCO
CONECT      HCP    1 CCP
CONECT     HCPA    1 CCP
CONECT     HCPB    1 CCP
CONECT     HNCQ    1 NCQ
CONECT     HNCA    1 NCQ
END   
HET    UM2             26
HETSYN     UM2 N-butyl-L-alaninamide
HETNAM     UM2 (2S)-2-amino-N-butyl-propanamide
FORMUL      UM2    C7 H16 N2 O1

RESIDUE   UM3     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  P
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      P      4 O3'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UM3             33
HETNAM     UM3 2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UM3    C9 H13 N2 O8 P1

RESIDUE   UMA     85
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      O3B    2 C3B HO3'
CONECT      C5B    4 C4B  O5B H5'1 H5'2
CONECT      O5B    2 C5B  PA
CONECT      PA     4 O5B  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O1'    2 PB   C1'
CONECT      C1'    4 O1'  C2'  O5'  H1'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      N2'    3 C2'  C7'  HN2
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  C18
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4'  HO4
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O6'    2 C6'  HO6
CONECT      C18    4 O3'  C19  C20  H18
CONECT      C19    3 C18  O18  N4
CONECT      O18    1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      N4     3 C19  C21  HN4
CONECT      C21    4 N4   C22  C23  H21
CONECT      C22    3 C21  O19  O20
CONECT      O19    1 C22
CONECT      O20    2 C22  HO2
CONECT      C23    4 C21 H231 H232 H233
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3'    1 O3B
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HN2    1 N2'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HO4    1 O4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HO6    1 O6'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HN4    1 N4
CONECT      H21    1 C21
CONECT      HO2    1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    UMA             85
HETNAM     UMA URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
FORMUL      UMA    C23 H36 N4 O20 P2

RESIDUE   UMC     35
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 N1   C5   H6   H6A
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT      H5'    1 C5'
CONECT     H2'A    1 C2'
CONECT     H5'A    1 C5'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HN3    1 N3
CONECT      H6A    1 C6
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    UMC             35
HETNAM     UMC 2'-deoxy-5'-uridylic acid
FORMUL      UMC    C9 H15 N2 O8 P1

RESIDUE   UMF     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  P
CONECT      C2'    4 C3'  F2'  C1'  H2'
CONECT      F2'    1 C2'
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O3P    2 P    H3P
CONECT      P      4 O3'  O3P  O1P  O2P
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
xxCONECT      H3P    1 O3P
xxCONECT      H1P    1 O1P
END   
HET    UMF             33
HETSYN     UMF 1-(2-DEOXY-2-FLUORO-3-O-PHOSPHONO-BETA-L-RIBOFURANOSYL)
HETSYN   2 UMF PYRIMIDINE-2,4(1H,3H)-DIONE
HETNAM     UMF 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE
FORMUL      UMF    C9 H12 F1 N2 O8 P1

RESIDUE   UMG    102
CONECT      O1     2 C6   C9
CONECT      C2     3 C3   C1   H2
CONECT      O2     1 C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   O3
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O1   C5   C1
CONECT      C7     3 C8   C9   H7
CONECT      C8     3 C7   C1   C10
CONECT      C1     3 C2   C6   C8
CONECT      C9     3 O1   O2   C7
CONECT      C10    4 C8  H101 H102 H103
CONECT      O3     2 C4   C11
CONECT      C11    4 O3   C12  O4   H11
CONECT      C12    4 C11  C13  N1   H12
CONECT      C13    4 C12  C14  O8   H13
CONECT      C14    4 C13  C15  O7   H14
CONECT      C15    4 C14  O4   C16  H15
CONECT      O4     2 C11  C15
CONECT      N1     3 C12  C17  HN1
CONECT      C16    4 C15  O5  H161 H162
CONECT      O5     2 C16  HO5
CONECT      C17    3 N1   O6   C18
CONECT      O6     1 C17
CONECT      C18    4 C17 H181 H182 H183
CONECT      O7     2 C14  C19
CONECT      O8     2 C13  HO8
CONECT      C19    4 O7   C20  O9   H19
CONECT      C20    4 C19  C21  N2   H20
CONECT      C21    4 C20  C22  O13  H21
CONECT      C22    4 C21  C23  O10  H22
CONECT      C23    4 C22  O9   C24  H23
CONECT      O9     2 C19  C23
CONECT      N2     3 C20  C25  HN2
CONECT      O10    2 C22  C27
CONECT      C24    4 C23  O11 H241 H242
CONECT      O11    2 C24  HOB
CONECT      C25    3 N2   O12  C26
CONECT      O12    1 C25
CONECT      C26    4 C25 H261 H262 H263
CONECT      O13    2 C21  HOD
CONECT      C27    4 O10  C28  O14  H27
CONECT      C28    4 C27  C29  N3   H28
CONECT      C29    4 C28  C30  O17  H29
CONECT      C30    4 C29  C31  O15  H30
CONECT      C31    4 C30  O14  C32  H31
CONECT      O14    2 C27  C31
CONECT      N3     3 C28  C33  HN3
CONECT      O15    2 C30  HOF
CONECT      C32    4 C31  O16 H321 H322
CONECT      O16    2 C32  HOG
CONECT      O17    2 C29  HOH
CONECT      C33    3 N3   O18  C34
CONECT      O18    1 C33
CONECT      C34    4 C33 H341 H342 H343
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      HN1    1 N1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      HO5    1 O5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO8    1 O8
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HN2    1 N2
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      HOB    1 O11
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HOD    1 O13
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      HN3    1 N3
CONECT      HOF    1 O15
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HOG    1 O16
CONECT      HOH    1 O17
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    UMG            102
HETSYN     UMG METHYLUMBELLIFERYL CHITOTRIOSE
HETNAM     UMG METHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE
FORMUL      UMG    C34 H47 N3 O18

RESIDUE   UML    122
CONECT      N1     3 C2   C6  C1'A
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   HE
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT     C1'A    4 N1  C2'A O4'A H1'A
CONECT     C2'A    4C1'A  O2' C3'A H2'A
CONECT      O2'    2C2'A  HD
CONECT     C3'A    4C2'A C4'A O3'A H3'A
CONECT     C4'A    4C3'A O4'A C5'A H4'A
CONECT     O4'A    2C1'A C4'A
CONECT     O3'A    2C3'A  HC
CONECT     C5'A    4C4'A O5'A H5'1 H5'2
CONECT     O5'A    2C5'A  PA
CONECT      PA     4O5'A  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1'
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  N2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    3 C8'  O7'  N2'
CONECT      C8'    4 C7' H8'1 H8'2 H8'3
CONECT      C18    4 C19  C20  O3'  H18
CONECT      C19    3 C18  O18  N4
CONECT      C20    4 C18 H201 H202 H203
CONECT      O1'    2 PB   C1'
CONECT      O3'    2 C3'  C18
CONECT      O4'    2 C4'  HB
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      O7'    1 C7'
CONECT      O18    1 C19
CONECT      N2'    3 C2'  C7'  HA
CONECT      N4     3 C19  C21  H4
CONECT      C21    4 N4   C22  C23  H21
CONECT      C22    3 C21  O19  N5
CONECT      O19    1 C22
CONECT      C23    4 C21 H231 H232 H233
CONECT      N5     3 C22  C24  H5
CONECT      C24    4 N5   C28  C25  H24
CONECT      C28    3 C24  O23  O22
CONECT      O23    1 C28
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    3 C26  O20  N30
CONECT      O20    1 C27
CONECT      O22    2 C28  H22
CONECT      N30    3 C27  C32  H30
CONECT      C32    4 N30  C31  C33  H32
CONECT      C31    3 C32  O38  O37
CONECT      O38    1 C31
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C34  C36 H351 H352
CONECT      C36    4 C35  N39 H361 H362
CONECT      N39    3 C36 H391 H392
CONECT      O37    2 C31  H37
CONECT      H3     1 N3
CONECT      HE     1 C5
CONECT      H6     1 C6
CONECT     H1'A    1C1'A
CONECT     H2'A    1C2'A
CONECT      HD     1 O2'
CONECT     H3'A    1C3'A
CONECT     H4'A    1C4'A
CONECT      HC     1O3'A
CONECT     H5'1    1C5'A
CONECT     H5'2    1C5'A
xxCONECT      H2A    1 O2A
xxCONECT      H2B    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 N2'
CONECT     H8'1    1 C8'
CONECT     H8'2    1 C8'
CONECT     H8'3    1 C8'
CONECT      H3'    1 C3'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H6'    1 O6'
CONECT      HB     1 O4'
CONECT      H4     1 N4
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H5     1 N5
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H22    1 O22
CONECT      H30    1 N30
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H391    1 N39
CONECT     H392    1 N39
CONECT      H37    1 O37
END   
HET    UML            122
HETNAM     UML Uridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutam
HETNAM   2 UML yl-L-Lysine
FORMUL      UML    C34 H55 N7 O24 P2

RESIDUE   UMP     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    UMP             33
HETSYN     UMP DUMP
HETNAM     UMP 2'-DEOXYURIDINE 5'-MONOPHOSPHATE
FORMUL      UMP    C9 H13 N2 O8 P1

RESIDUE   UMQ     78
CONECT      C2     4 O2   C1   C3   H21
CONECT      C4     4 C5   O4   C3   H41
CONECT      C5     4 C4   C6   O5   H51
CONECT      C6     4 C5   O6   H61  H62
CONECT      O2     2 C2  HO21
CONECT      O4     2 C4  HO41
CONECT      C1     4 C2   O1   O5   H11
CONECT      C3     4 C2   C4   O3   H31
CONECT      O1     2 C1   C4'
CONECT      O3     2 C3  HO31
CONECT      O5     2 C5   C1
CONECT      O6     2 C6  HO61
CONECT      C1'    4 C2'  O1'  O5' H1'1
CONECT      C2'    4 C1'  C3'  O2' H2'1
CONECT      C3'    4 C2'  C4'  O3' H3'1
CONECT      C4'    4 O1   C3'  C5' H4'1
CONECT      C5'    4 C4'  C6'  O5' H5'1
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O1'    2 C1'  CA
CONECT      O3'    2 C3' HO3'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      O2'    2 C2' HO2'
CONECT      CA     4 O1'  CB   HA1  HA2
CONECT      CB     4 CA   CC   HB1  HB2
CONECT      CC     4 CB   CD   HC1  HC2
CONECT      CD     4 CC   CF   HD1  HD2
CONECT      CF     4 CD   CG   HF1  HF2
CONECT      CG     4 CF   CH   HG1  HG2
CONECT      CH     4 CG   CI   HH1  HH2
CONECT      CI     4 CH   CJ   HI1  HI2
CONECT      CJ     4 CI   CK   HJ1  HJ2
CONECT      CK     4 CJ   CL   HK1  HK2
CONECT      CL     4 CK   HL1  HL2  HL3
CONECT      H21    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT     HO21    1 O2
CONECT     HO41    1 O4
CONECT      H11    1 C1
CONECT      H31    1 C3
CONECT     HO31    1 O3
CONECT     HO61    1 O6
CONECT     H1'1    1 C1'
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT     H5'1    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO3'    1 O3'
CONECT     HO6'    1 O6'
CONECT     HO2'    1 O2'
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HC1    1 CC
CONECT      HC2    1 CC
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HF1    1 CF
CONECT      HF2    1 CF
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      HI1    1 CI
CONECT      HI2    1 CI
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HK1    1 CK
CONECT      HK2    1 CK
CONECT      HL1    1 CL
CONECT      HL2    1 CL
CONECT      HL3    1 CL
END   
HET    UMQ             78
HETSYN     UMQ UNDECYL-BETA-D-MALTOPYRANOSIDE
HETNAM     UMQ UNDECYL-MALTOSIDE
FORMUL      UMQ    C23 H44 O11

RESIDUE   UMS     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3' SE2'  C1'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      CA'    4SE2'  HA' HA'2 HA'3
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HA'    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UMS             37
HETNAM     UMS 2'-METHYLSELENYL-2'-DEOXYURIDINE-5'-PHOSPHATE
FORMUL      UMS    C10 H15 N2 O8 P1 Se1

RESIDUE   UMX     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  C6'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C8'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C2'  C7'  C8'  H6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      C8'    4 C4'  C6'  H8' H8'A
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    UMX             40
HETNAM     UMX [(1R,3R,4R,5S,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 UMX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]
HETNAM   3 UMX methyl dihydrogen phosphate
FORMUL      UMX    C12 H17 N2 O8 P1

RESIDUE   UN1     22
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    1 C1'
CONECT      O2'    2 C1'  H2'
CONECT      O58    1 C3
CONECT      C1     4 C1'  C6  H1C1 H1C2
CONECT      C3     3 O58  C4   O5'
CONECT      C4     4 C3   C5   N4   H4
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C1   C5  H6C1 H6C2
CONECT      N4     3 C4  H4N1 H4N2
CONECT      O5'    2 C3   H5'
CONECT      H2'    1 O2'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5'    1 O5'
END   
HET    UN1             22
HETNAM     UN1 2-AMINOHEXANEDIOIC ACID
FORMUL      UN1    C6 H11 N1 O4

RESIDUE   UN2     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   OD1  OD2 HGC1
CONECT      OD1    2 CG   HD1
CONECT      OD2    2 CG   HDT
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT      HD1    1 OD1
CONECT      HDT    1 OD2
CONECT      HXT    1 OXT
END   
HET    UN2             18
HETNAM     UN2 2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
FORMUL      UN2    C4 H9 N1 O4

RESIDUE   UN3     28
CONECT      O3     2 S1   HO3
CONECT      S1     4 O3   O1   O2   N3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N3     3 S1   C5   HN3
CONECT      C5     3 N3   N2   C6
CONECT      N2     3 C5   C4   N1
CONECT      C4     4 N2   H41  H42  H43
CONECT      N1     2 N2   C3
CONECT      C6     3 C5   C3   H6
CONECT      C3     3 N1   C6   C2
CONECT      C2     3 C3   C7   C1
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C1   H10
CONECT      C1     3 C2   C10  H1
CONECT      HO3    1 O3
CONECT      HN3    1 N3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H1     1 C1
END   
HET    UN3             28
HETSYN     UN3 1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID
HETNAM     UN3 (2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID
FORMUL      UN3    C10 H11 N3 O3 S1

RESIDUE   UN4     30
CONECT      C2     3 N3   N2   N1
CONECT      C4     3 C5   N9   N3
CONECT      C5     3 C4   C6   N7
CONECT      C4'    4 C2'  C60  N15  H4'
CONECT      C3'    4 C2'  C14 H3'1 H3'2
CONECT      C2'    4 C4'  C3' H2'1 H2'2
CONECT      N9     3 C4   C8   H9
CONECT      N3     2 C2   C4
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   O6
CONECT      O6     2 C6   C60
CONECT      C60    4 C4'  O6  H601 H602
CONECT      C14    3 C3'  O14  N15
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      O14    1 C14
CONECT      N15    3 C4'  C14  H15
CONECT      H4'    1 C4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H9     1 N9
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H8     1 C8
CONECT      H15    1 N15
END   
HET    UN4             30
HETNAM     UN4 5-{[(2-AMINO-9H-PURIN-6-YL)OXY]METHYL}-2-PYRROLIDINONE
FORMUL      UN4    C10 H12 N6 O2

RESIDUE   UN5     58
CONECT      O8     1 C9
CONECT      C9     3 O8   N4   C8
CONECT      N4     3 C9   C20  HN4
CONECT      C20    4 N4  H201 H202 H203
CONECT      C8     4 C9   N2   C7   H8
CONECT      N2     3 C8   C11  C10
CONECT      C11    4 N2   C6  H111 H112
CONECT      C6     3 C11  C2   C3
CONECT      C2     3 C6   C5   H2
CONECT      C5     3 C2   N1   C4
CONECT      N1     3 C5   S1   HN1
CONECT      S1     4 N1   O3   O2   O1
CONECT      O3     2 S1   HO3
CONECT      O2     1 S1
CONECT      O1     1 S1
CONECT      C4     3 C5   C1   H4
CONECT      C3     3 C6   C7   C1
CONECT      C7     4 C8   C3   H71  H72
CONECT      C1     3 C4   C3   H1
CONECT      C10    3 N2   O4   C12
CONECT      O4     1 C10
CONECT      C12    4 C10  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C16  C17
CONECT      C16    3 C14  C19  H16
CONECT      C19    3 C16  C15  H19
CONECT      C15    3 C19  C18  H15
CONECT      C18    3 C15  C17  N3
CONECT      C17    3 C14  C18  H17
CONECT      N3     3 C18  S2   HN3
CONECT      S2     4 N3   O5   O6   O7
CONECT      O5     2 S2   HO5
CONECT      O6     1 S2
CONECT      O7     1 S2
CONECT      HN4    1 N4
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 C2
CONECT      HN1    1 N1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      HN3    1 N3
CONECT      HO5    1 O5
END   
HET    UN5             58
HETNAM     UN5 {3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIO
HETNAM   2 UN5 NYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID
FORMUL      UN5    C20 H24 N4 O8 S2

RESIDUE   UN6     47
CONECT      O7     2 S1   HO7
CONECT      S1     4 O7   O5   O6   N1
CONECT      O5     1 S1
CONECT      O6     1 S1
CONECT      N1     3 S1   C5   HN1
CONECT      C5     3 N1   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C1     3 C4   C3   H1
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C7
CONECT      C3     3 C1   C6   H3
CONECT      C7     4 C6   N2   H71  H72
CONECT      N2     3 C7   C8   HN2
CONECT      C8     3 N2   O1   C9
CONECT      O1     1 C8
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C14  C13
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  N3   C12
CONECT      N3     3 C15  S2   HN3
CONECT      S2     4 N3   O4   O3   O2
CONECT      O4     2 S2   HO4
CONECT      O3     1 S2
CONECT      O2     1 S2
CONECT      C12    3 C15  C16  H12
CONECT      C16    3 C12  C13  H16
CONECT      C13    3 C11  C16  H13
CONECT      HO7    1 O7
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN2    1 N2
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      HN3    1 N3
CONECT      HO4    1 O4
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
END   
HET    UN6             47
HETNAM     UN6 (3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PH
HETNAM   2 UN6 ENYL)-SULFAMIC ACID
FORMUL      UN6    C16 H19 N3 O7 S2

RESIDUE   UN7     55
CONECT      O53    2 S33  H53
CONECT      S33    4 O53  O51  O52  N9
CONECT      O51    1 S33
CONECT      O52    1 S33
CONECT      N9     3 S33  C5   HN9
CONECT      C5     3 N9   C4   C2
CONECT      C4     3 C5   C1   H4
CONECT      C2     3 C5   C6   H2
CONECT      C6     3 C2   C3   C19
CONECT      C3     3 C6   C7   C1
CONECT      C7     4 C3   C13  H71  H72
CONECT      C1     3 C4   C3   H1
CONECT      C19    4 C6   N15 H191 H192
CONECT      N15    3 C19  C13  C20
CONECT      C13    4 C7   N15  C16  H13
CONECT      C16    3 C13  N27  O26
CONECT      N27    3 C16  C28  H27
CONECT      C28    4 N27 H281 H282 H283
CONECT      O26    1 C16
CONECT      C20    3 N15  O21  C22
CONECT      O21    1 C20
CONECT      C22    4 C20  C25 H221 H222
CONECT      C25    4 C22  C35 H251 H252
CONECT      C35    3 C25  C39  C40
CONECT      C39    3 C35  C42  H39
CONECT      C42    3 C39  C46  C38
CONECT      C46    3 C42  O49  O48
CONECT      O49    2 C46  H49
CONECT      O48    1 C46
CONECT      C38    3 C42  C41  H38
CONECT      C41    3 C38  C40  H41
CONECT      C40    3 C35  C41  H40
CONECT      H53    1 O53
CONECT      HN9    1 N9
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H1     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H13    1 C13
CONECT      H27    1 N27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H39    1 C39
CONECT      H49    1 O49
CONECT      H38    1 C38
CONECT      H41    1 C41
CONECT      H40    1 C40
END   
HET    UN7             55
HETNAM     UN7 3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H
HETNAM   2 UN7 -ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
FORMUL      UN7    C21 H23 N3 O7 S1

RESIDUE   UN8     68
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C1   N4
CONECT      O1     1 S1
CONECT      C1     3 S1   C2   N7
CONECT      C2     3 C1   N5   H2
CONECT      N5     3 C2   C4   C3
CONECT      C4     4 N5   H41  H42  H43
CONECT      C3     3 N5   N7   H3
CONECT      N7     2 C1   C3
CONECT      N4     3 S1   C8   HN4
CONECT      C8     3 N4   C9   C7
CONECT      C9     3 C8   C30  H9
CONECT      C30    3 C9   C5   H30
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C30  C6   C16
CONECT      C16    4 C5   C14 H161 H162
CONECT      C14    3 C16  N15  N13
CONECT      N15    3 C14  C55 HN15
CONECT      C55    3 N15  C56  C54
CONECT      C56    3 C55  O57  N51
CONECT      O57    1 C56
CONECT      C54    3 C55  N13  N53
CONECT      N13    2 C14  C54
CONECT      N53    3 C54  C59  C52
CONECT      C59    4 N53  C10 H591 H592
CONECT      C10    4 C59  C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11 H121 H122 H123
CONECT      C52    3 N53  O58  N51
CONECT      O58    1 C52
CONECT      N51    3 C56  C52  C17
CONECT      C17    4 N51  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  F24  C20
CONECT      F24    1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      H2     1 C2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H43    1 C4
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H30    1 C30
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN15    1 N15
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    UN8             68
HETNAM     UN8 N-(4-{[3-BUTYL-1-(2-FLUOROBENZYL)-2,6-DIOXO-2,3,6,7-TET
HETNAM   2 UN8 RAHYDRO-1H-PURIN-8-YL]METHYL}PHENYL)-1-METHYL-1H-IMIDAZ
HETNAM   3 UN8 OLE-4-SULFONAMIDE
FORMUL      UN8    C27 H28 F1 N7 O4 S1

RESIDUE   UN9     28
CONECT      O18    1 C16
CONECT      C16    3 O18  O17  C15
CONECT      O17    2 C16 HO17
CONECT      C15    4 C16  N14 H151 H152
CONECT      N14    3 C15  C12 HN14
CONECT      C12    3 N14  O13  C9
CONECT      O13    1 C12
CONECT      C9     3 C12  N8   C10
CONECT      N8     2 C9   C7
CONECT      C7     3 N8   CL1  C2
CONECT      CL1    1 C7
CONECT      C2     3 C7   C3   C1
CONECT      C10    3 C9   O19  C3
CONECT      O19    2 C10 HO19
CONECT      C3     3 C2   C10  C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT     HO17    1 O17
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     HN14    1 N14
CONECT     HO19    1 O19
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    UN9             28
HETNAM     UN9 N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
FORMUL      UN9    C12 H9 Cl1 N2 O4

RESIDUE   UNA     34
CONECT      C11    4 C10 H113 H112 H111
CONECT      C10    4 C11  C9  H102 H101
CONECT      C9     4 C10  C8   H92  H91
CONECT      C8     4 C9   C7   H82  H81
CONECT      C7     4 C8   C6   H72  H71
CONECT      C6     4 C7   C5   H62  H61
CONECT      C5     4 C6   C4   H52  H51
CONECT      C4     4 C5   C3   H42  H41
CONECT      C3     4 C4   C2   H32  H31
CONECT      C2     4 C3   C1   H22  H21
CONECT      C1     3 C2   O1   H1
CONECT      O1     1 C1
CONECT     H113    1 C11
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H102    1 C10
CONECT     H101    1 C10
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H72    1 C7
CONECT      H71    1 C7
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H42    1 C4
CONECT      H41    1 C4
CONECT      H32    1 C3
CONECT      H31    1 C3
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H1     1 C1
END   
HET    UNA             34
HETNAM     UNA UNDECANAL
FORMUL      UNA    C11 H22 O1

RESIDUE   UNB     62
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   S5   C6
CONECT      C3     3 C1   C7   C8
CONECT      C4     3 C1   C9   H4
CONECT      S5     4 C2   N10  O11  O12
CONECT      C6     3 C2   C13  H6
CONECT      C7     3 C3   C13  H7
CONECT      C8     3 C3   C14  H8
CONECT      C9     3 C4   C14  H9
CONECT      N10    3 S5   C15  H10
CONECT      O11    1 S5
CONECT      O12    1 S5
CONECT      C13    3 C6   C7   H13
CONECT      C14    3 C8   C9   H14
CONECT      C15    3 N10  C16  C17
CONECT      C16    3 C15  C18  O19
CONECT      C17    3 C15  C20  H17
CONECT      C18    3 C16  C21  C22
CONECT      O19    2 C16  H19
CONECT      C20    3 C17  C21  H20
CONECT      C21    3 C18  C20  C23
CONECT      C22    4 C18  C24 H221 H222
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C22  N25  O26
CONECT      N25    3 C24  C27  H25
CONECT      O26    1 C24
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    3 C27  C29  C30
CONECT      C29    3 C28  C31  H29
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C29  C33  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3 C31  C32  C34
CONECT      C34    3 C33  N35  N36
CONECT      N35    3 C34 H351 H352
CONECT      N36    2 C34  H36
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H19    1 O19
CONECT      H20    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H25    1 N25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H351    1 N35
CONECT     H352    1 N35
CONECT      H36    1 N36
END   
HET    UNB             62
HETNAM     UNB N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAP
HETNAM   2 UNB HTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE
FORMUL      UNB    C27 H26 N4 O4 S1

RESIDUE   UNC     16
CONECT      OD2    1 N4
CONECT      N4     3 OD2  OD1  C4
CONECT      OD1    1 N4
CONECT      C4     3 N4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C2   C6   HN1
CONECT      HN3    1 N3
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT      HN1    1 N1
END   
HET    UNC             16
HETSYN     UNC 5-AMINO 6-NITRO URACIL
HETNAM     UNC 5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      UNC    C4 H4 N4 O4

RESIDUE   UND     35
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10 H111 H112 H113
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    UND             35
HETSYN     UND LIPID FRAGMENT
HETNAM     UND UNDECANE
FORMUL      UND    C11 H24

RESIDUE   UNE     22
CONECT      O01    2 C02  C05
CONECT      C02    3 O01  C03  C13
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C09
CONECT      C05    3 O01  C04  C06
CONECT      C06    3 C05  C07  O11
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09 BR10
CONECT      C09    3 C04  C08  H09
CONECT     BR10    1 C08
CONECT      O11    2 C06  C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      C13    3 C02  O14  O15
CONECT      O14    1 C13
CONECT      O15    2 C13 HO15
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT     HO15    1 O15
END   
HET    UNE             22
HETNAM     UNE 5-bromo-7-methoxy-1-benzofuran-2-carboxylic acid
FORMUL      UNE    C10 H7 Br1 O4

RESIDUE   UNF     40
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5  H41C
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6   OAN
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O5     2 C1   C5
CONECT      O6     1 C6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O6'  OAC
CONECT      O1'    2 C1'  HC
CONECT      O2'    2 C2'  HD
CONECT      O3'    2 C3'  HE
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      OAC    1 C6'
CONECT      OAN    2 C6   HAN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT     H41C    1 C4
CONECT      HB     1 O3
CONECT      HAN    1 OAN
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O1'
CONECT      H3'    1 C3'
CONECT      HD     1 O2'
CONECT      HE     1 O3'
CONECT      H5'    1 C5'
CONECT      H6'    1 O6'
END   
HET    UNF             40
HETNAM     UNF 4-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-beta-
HETNAM   2 UNF D-galactopyranuronic acid
FORMUL      UNF    C12 H16 O12

RESIDUE   UNG     40
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     3 C3   C5  H4C1
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C5   O6   OAN
CONECT      O1     2 C1   C4'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O5     2 C1   C5
CONECT      O6     1 C6
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 O1   C3'  C5'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    3 C5'  O6'  OAC
CONECT      O1'    2 C1'  HC
CONECT      O2'    2 C2'  HD
CONECT      O3'    2 C3'  HE
CONECT      O5'    2 C1'  C5'
CONECT      O6'    1 C6'
CONECT      OAC    2 C6'  HAC
CONECT      OAN    2 C6   HAN
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT     H4C1    1 C4
CONECT      HB     1 O3
CONECT      HAN    1 OAN
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HC     1 O1'
CONECT      H3'    1 C3'
CONECT      HD     1 O2'
CONECT      HE     1 O3'
CONECT      H5'    1 C5'
CONECT      HAC    1 OAC
END   
HET    UNG             40
HETNAM     UNG 4-O-(4-DEOXY-BETA-L-THREO-HEX-4-ENOPYRANURONOSYL)-ALPHA
HETNAM   2 UNG -D-GALACTOPYRANURONIC ACID
FORMUL      UNG    C12 H16 O12

RESIDUE   UNH    103
CONECT      C1     3 O2   O3   N8
CONECT      O2     1 C1
CONECT      O3     2 C1   C4
CONECT      C4     4 O3   C5   H41 H42A
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      N8     3 C1   C9   HN8
CONECT      C9     4 N8   C10  C16  H9
CONECT      C10    4 C9   C11  C15  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C10  C14 H151 H152
CONECT      C16    3 C9   O17  N18
CONECT      O17    1 C16
CONECT      N18    3 C16  C19  H18
CONECT      C19    4 N18  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21 H221 H222 H223
CONECT      C23    4 C21 H231 H232 H233
CONECT      C24    3 C19  O25  N26
CONECT      O25    1 C24
CONECT      N26    3 C24  C27  H26
CONECT      C27    4 N26  C28  C32  H27
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    1 C32
CONECT      C32    3 C27  O31  C38
CONECT      O33    1 C38
CONECT      N34    3 C35  C38  H34
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    3 C35  O37  N39
CONECT      O37    1 C36
CONECT      C38    3 C32  O33  N34
CONECT      N39    3 C36  C40  H39
CONECT      C40    4 N39  C41  C47  H40
CONECT      C41    3 C40  C42  C46
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C41  C45  H46
CONECT      C47    3 C40  O48  N49
CONECT      O48    1 C47
CONECT      N49    3 C47 H491 H492
CONECT      H41    1 C4
CONECT     H42A    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 N18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H26    1 N26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H34    1 N34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT     H491    1 N49
CONECT     H492    1 N49
END   
HET    UNH            103
HETNAM     UNH ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMIN
HETNAM   2 UNH OOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLO
HETNAM   3 UNH HEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
FORMUL      UNH    C35 H54 N6 O8

RESIDUE   UNI     64
CONECT      CA     3 CA2  CA6  CG1
CONECT      CA2    3 CA   OA2  OA3
CONECT      OA2    1 CA2
CONECT      OA3    2 CA2  CA4
CONECT      CA4    3 OA3  CA5  CD1
CONECT      CA5    3 CA4  CA6  CD6
CONECT      CA6    3 CA   CA5  OA6
CONECT      OA6    2 CA6  HO6
CONECT      CB1    3 CB2  CB6  CG1
CONECT      CB2    3 CB1  CB3  HB2
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  N
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CG1    4 CA   CB1  CG2  HG1
CONECT      CG2    4 CG1  CG3  CG4  HG2
CONECT      CG3    4 CG2  CG4 HG31 HG32
CONECT      CG4    4 CG2  CG3 HG41 HG42
CONECT      CD1    4 CA4  CD2 HD11 HD12
CONECT      CD2    4 CD1  CD3 HD21 HD22
CONECT      CD3    4 CD2  CD4 HD31 HD32
CONECT      CD4    4 CD3  CD5 HD41 HD42
CONECT      CD5    4 CD4  CD6 HD51 HD52
CONECT      CD6    4 CA5  CD5 HD61 HD62
CONECT      N      3 CB5  S    HN
CONECT      S      4 N    O1   O2   CZ1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      CZ1    3 S    CZ2  CZ6
CONECT      CZ2    3 CZ1  CZ3  HZ2
CONECT      CZ3    3 CZ2  CZ4  HZ3
CONECT      CZ4    3 CZ3  CZ5  CZ7
CONECT      CZ5    3 CZ4  CZ6  HZ5
CONECT      CZ6    3 CZ1  CZ5  HZ6
CONECT      CZ7    2 CZ4  NZ7
CONECT      NZ7    1 CZ7
CONECT      HO6    1 OA6
CONECT      HB2    1 CB2
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB6    1 CB6
CONECT      HG1    1 CG1
CONECT      HG2    1 CG2
CONECT     HG31    1 CG3
CONECT     HG32    1 CG3
CONECT     HG41    1 CG4
CONECT     HG42    1 CG4
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD31    1 CD3
CONECT     HD32    1 CD3
CONECT     HD41    1 CD4
CONECT     HD42    1 CD4
CONECT     HD51    1 CD5
CONECT     HD52    1 CD5
CONECT     HD61    1 CD6
CONECT     HD62    1 CD6
CONECT      HN     1 N
CONECT      HZ2    1 CZ2
CONECT      HZ3    1 CZ3
CONECT      HZ5    1 CZ5
CONECT      HZ6    1 CZ6
END   
HET    UNI             64
HETNAM     UNI 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDRO
HETNAM   2 UNI XY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSUL
HETNAM   3 UNI FONAMIDE
FORMUL      UNI    C28 H28 N2 O5 S1

RESIDUE   UNJ     18
CONECT      C1     3 O2   C3   C5
CONECT      O2     2 C1   C6
CONECT      C3     3 C1   C4   H3
CONECT      C4     3 C3   C6   C7
CONECT      C5     3 C1   O8   O11
CONECT      C6     3 O2   C4   C9
CONECT      C7     3 C4   C10  H7
CONECT      O8     2 C5   HO8
CONECT      C9     3 C6   C12  H9
CONECT      C10    3 C7   C12 BR13
CONECT      O11    1 C5
CONECT      C12    3 C9   C10  H12
CONECT     BR13    1 C10
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H12    1 C12
END   
HET    UNJ             18
HETNAM     UNJ 5-bromo-1-benzofuran-2-carboxylic acid
FORMUL      UNJ    C9 H5 Br1 O3

RESIDUE   UNK     16
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   HG1  HG2  HG3
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
END   
HET    UNK             16
HETNAM     UNK UNKNOWN
FORMUL      UNK    C4 H9 N1 O2

RESIDUE   UNL      0
END   
HET    UNL              0
HETNAM     UNL Unknown ligand
FORMUL      UNL    

RESIDUE   UNM     38
CONECT      C01    3 C03  C05 BR13
CONECT      C02    3 C03  C04  C08
CONECT      C03    3 C01  C02  H03
CONECT      C04    3 C02  C06  O07
CONECT      C05    3 C01  C06  H05
CONECT      C06    3 C04  C05  N21
CONECT      O07    2 C04  C09
CONECT      C08    3 C02  C09  H08
CONECT      C09    3 O07  C08  C10
CONECT      C10    3 C09  O11  O12
CONECT      O11    1 C10
CONECT      O12    2 C10 HO12
CONECT     BR13    1 C01
CONECT      C14    4 C15  C19  N21  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  N20  H17
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C14  C18  H19 H19A
CONECT      N20    3 C17 HN20 HN2A
CONECT      N21    3 C06  C14 HN21
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     HO12    1 O12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN20    1 N20
CONECT     HN2A    1 N20
CONECT     HN21    1 N21
END   
HET    UNM             38
HETNAM     UNM 7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2
HETNAM   2 UNM -carboxylic acid
FORMUL      UNM    C15 H17 Br1 N2 O3

RESIDUE   UNN     47
CONECT      C1     3 C2   C10  H1
CONECT      C2     3 C1   C3   F28
CONECT      C3     3 C2   C4   F29
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C10
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  N11
CONECT      C10    3 C1   C5   C9
CONECT      N11    3 C9   C12  HN
CONECT      C12    4 N11  C14  C31  H12
CONECT      C13    3 C14  C15  C19
CONECT      C14    4 C12  C13  C20  H14
CONECT      C15    3 C13  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C13  C18  H19
CONECT      C20    3 C14  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      F28    1 C2
CONECT      F29    1 C3
CONECT      C31    4 C12 H311 H312 H313
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      HN     1 N11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    UNN             47
HETNAM     UNN (6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-METHYL-2,2-DIPHENYL-E
HETNAM   2 UNN THYL)-AMINE
FORMUL      UNN    C23 H19 F2 N3

RESIDUE   UNP     45
CONECT      O2G    1 PG
CONECT      PG     4 O2G  O3G  O1G  N2B
CONECT      O3G    2 PG  HO3G
CONECT      O1G    2 PG  HO1G
CONECT      N2B    3 PG   PB  HN2B
CONECT      PB     4 N2B  O1B  O3B  O3A
CONECT      O1B    2 PB  HO1B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  C3'  O4'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   O4
CONECT      N3     3 C2   C4   HN3
CONECT      O4     1 C4
xxCONECT     HO3G    1 O3G
xxCONECT     HO1G    1 O1G
CONECT     HN2B    1 N2B
xxCONECT     HO1B    1 O1B
xxCONECT     HO1A    1 O1A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      HN3    1 N3
END   
HET    UNP             45
HETNAM     UNP 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphory
HETNAM   2 UNP l]oxy}phosphoryl]uridine
FORMUL      UNP    C9 H16 N3 O14 P3

RESIDUE   UNQ     46
CONECT      C01    3 C03  C05  C13
CONECT      C02    3 C03  C04  C08
CONECT      C03    3 C01  C02  H03
CONECT      C04    3 C02  C06  O07
CONECT      C05    3 C01  C06  H05
CONECT      C06    3 C04  C05  H06
CONECT      O07    2 C04  C09
CONECT      C08    3 C02  C09  H08
CONECT      C09    3 O07  C08  C10
CONECT      C10    3 C09  O11  O12
CONECT      O11    2 C10 HO11
CONECT      O12    1 C10
CONECT      C13    3 C01  N15  C17
CONECT      C14    3 N15  C16  N19
CONECT      N15    2 C13  C14
CONECT      C16    3 C14  N18  H16
CONECT      C17    3 C13  N18  H17
CONECT      N18    2 C16  C17
CONECT      N19    3 C14  C20 HN19
CONECT      C20    4 N19  C21  C25  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  N26  H23
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C20  C24  H25 H25A
CONECT      N26    3 C23 HN26 HN2A
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     HO11    1 O11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN26    1 N26
CONECT     HN2A    1 N26
END   
HET    UNQ             46
HETNAM     UNQ 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-be
HETNAM   2 UNQ nzofuran-2-carboxylic acid
FORMUL      UNQ    C19 H20 N4 O3

RESIDUE   UNR     32
CONECT      C1     4 P1   O2   C3   P4
CONECT      P1     4 C1   O8   O9   O10
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   C27  H3   H3A
CONECT      P4     4 C1   O5   O6   O7
CONECT      O5     1 P4
CONECT      O6     2 P4   HO6
CONECT      O7     2 P4   HO7
CONECT      O8     2 P1   HO8
CONECT      O9     2 P1   HO9
CONECT      O10    1 P1
CONECT      C17    3 C25  C27  H17
CONECT      C18    3 C25  N26  H18
CONECT      C22    4 N26  H22 H22A H22B
CONECT      C23    3 N26  C27  H23
CONECT      C25    3 C17  C18  H25
CONECT      N26    3 C18  C22  C23
CONECT      C27    3 C3   C17  C23
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
xxCONECT      HO6    1 O6
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
xxCONECT      HO9    1 O9
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    UNR             32
HETNAM     UNR 3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridinium
FORMUL      UNR    C8 H14 N1 O7 P2 1+

RESIDUE   UNT     55
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     4 C2   N5   C10  H4
CONECT      N5     3 C4   N6   N9
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 N5   C8
CONECT      C10    4 C4   C11  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 C18  C20  H19 H19A
CONECT      C20    3 C19  N21  C24
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  O23  C26
CONECT      O23    2 C22  C24
CONECT      C24    3 C20  O23  C25
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    3 C22  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    UNT             55
HETNAM     UNT (2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]
HETNAM   2 UNT phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
FORMUL      UNT    C24 H24 N4 O3

RESIDUE   UNU     16
CONECT      O08    1 C07
CONECT      C07    3 O08  N09  C06
CONECT      N09    3 C07 H091 H092
CONECT      C06    3 C07  C01  C05
CONECT      C01    3 C06  C02  H01
CONECT      C05    3 C06  C04  H05
CONECT      C04    3 C05  C03  H04
CONECT      C03    3 C04  C02  H03
CONECT      C02    3 C01  C03  H02
CONECT     H091    1 N09
CONECT     H092    1 N09
CONECT      H01    1 C01
CONECT      H05    1 C05
CONECT      H04    1 C04
CONECT      H03    1 C03
CONECT      H02    1 C02
END   
HET    UNU             16
HETNAM     UNU BENZAMIDE
FORMUL      UNU    C7 H7 N1 O1

RESIDUE   UNV     28
CONECT      N1     2 C5   C6
CONECT      C2     3 C3   C4   H2
CONECT      C3     3 C2   C6   C7
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT      C6     3 N1   C3   C10
CONECT      C7     4 C3   C14  H7   H7A
CONECT      C10    4 C6   C14  H10 H10A
CONECT      P11    4 C14  O18  O19  O20
CONECT      C14    4 C7   C10  P11  P17
CONECT      P17    4 C14  O21  O22  O23
CONECT      O18    2 P11 HO18
CONECT      O19    2 P11 HO19
CONECT      O20    1 P11
CONECT      O21    2 P17 HO21
CONECT      O22    2 P17 HO22
CONECT      O23    1 P17
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
xxCONECT     HO18    1 O18
xxCONECT     HO19    1 O19
xxCONECT     HO21    1 O21
xxCONECT     HO22    1 O22
END   
HET    UNV             28
HETNAM     UNV 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosph
HETNAM   2 UNV onic acid)
FORMUL      UNV    C8 H11 N1 O6 P2

RESIDUE   UNX      1
END   
HET    UNX              1
HETNAM     UNX UNKNOWN ATOM OR ION
FORMUL      UNX    X1

RESIDUE   UOC     34
CONECT      CCG    4 CCF  HCG HCGA HCGB
CONECT      CCF    4 CCG  CCE  HCF HCFA
CONECT      CCE    4 CCF  CCD  HCE HCEA
CONECT      CCD    4 CCE  CCC  HCD HCDA
CONECT      CCC    4 CCD  CCB  HCC HCCA
CONECT      CCB    4 CCC  CCA  HCB HCBA
CONECT      CCA    4 CCB  CBZ  HCA HCAA
CONECT      CBZ    4 CCA  CBY  HBZ HBZA
CONECT      CBY    4 CBZ  CBX  HBY HBYA
CONECT      CBX    3 CBY  OCH  CBW
CONECT      OCH    1 CBX
CONECT      CBW    4 CBX  HBW HBWA HBWB
CONECT      HCG    1 CCG
CONECT     HCGA    1 CCG
CONECT     HCGB    1 CCG
CONECT      HCF    1 CCF
CONECT     HCFA    1 CCF
CONECT      HCE    1 CCE
CONECT     HCEA    1 CCE
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HBZ    1 CBZ
CONECT     HBZA    1 CBZ
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT     HBWB    1 CBW
END   
HET    UOC             34
HETNAM     UOC undecan-2-one
FORMUL      UOC    C11 H22 O1

RESIDUE   UOX     15
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    CB   C    H4
CONECT      CB     4 CA   SE   H5   H6
CONECT      SE     3 CB   OD   H3
CONECT      OD     1 SE
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      O1     2 C    H7
CONECT      H3     1 SE
CONECT      H7     1 O1
END   
HET    UOX             15
HETNAM     UOX 3-(oxido-lambda~4~-selanyl)-L-alanine
FORMUL      UOX    C3 H7 N1 O3 Se1

RESIDUE   UP1     59
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      O3'    2 C3'  HB
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   C1
CONECT      C1     4 O3B  C23  O5   H1
CONECT      C23    4 C1   C3   F2   H2
CONECT      C3     4 C23  C45  O3   H33
CONECT      C45    4 C3   C56  O45  H4
CONECT      C56    4 C45  C67  O5   H56
CONECT      C67    4 C56  O6   H61  H62
CONECT      F2     1 C23
CONECT      O3     2 C3   HC
CONECT      O45    2 C45  HD
CONECT      O5     2 C1   C56
CONECT      O6     2 C67  H66
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      HB     1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
CONECT      H1     1 C1
CONECT      H2     1 C23
CONECT      H33    1 C3
CONECT      H4     1 C45
CONECT      HC     1 O3
CONECT      H56    1 C56
CONECT      HD     1 O45
CONECT      H61    1 C67
CONECT      H62    1 C67
CONECT      H66    1 O6
END   
HET    UP1             59
HETNAM     UP1 URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UP1    C15 H23 F1 N2 O16 P2

RESIDUE   UP2    104
CONECT      O2R    1 C63
CONECT      C63    3 O2R  O1R  C62
CONECT      O1R    2 C63  H1R
CONECT      C62    4 C63  C61 H621 H622
CONECT      C61    4 C62  C18 H611 H612
CONECT      C18    3 C61  C19  C17
CONECT      C19    3 C18  N24  C20
CONECT      N24    3 C19  C16  H24
CONECT      C20    4 C19  C1  H201 H202
CONECT      C1     3 C20  N21  C2
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17  C87 H861 H862
CONECT      C87    3 C86  O1Q  O2Q
CONECT      O1Q    1 C87
CONECT      O2Q    2 C87  H2Q
CONECT      C16    3 N24  C17  C15
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11  H23
CONECT      C13    3 C14  C51  C12
CONECT      C51    4 C13  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  O2M  O1M
CONECT      O2M    1 C53
CONECT      O1M    2 C53  H1M
CONECT      C12    3 C13  C81  C11
CONECT      C81    4 C12  C82 H811 H812
CONECT      C82    3 C81  O1L  O2L
CONECT      O1L    2 C82  H1L
CONECT      O2L    1 C82
CONECT      C11    3 N23  C12  C10
CONECT      C10    4 C11  C6  H101 H102
CONECT      C6     3 C10  N22  C7
CONECT      N22    3 C6   C9   H22
CONECT      C7     3 C6   C7A  C8
CONECT      C7A    4 C7   C7B H7A1 H7A2
CONECT      C7B    3 C7A  O17  O27
CONECT      O17    2 C7B  H17
CONECT      O27    1 C7B
CONECT      C8     3 C7   C41  C9
CONECT      C41    4 C8   C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  O28  O18
CONECT      O28    2 C43  H28
CONECT      O18    1 C43
CONECT      C9     3 N22  C8   C5
CONECT      C5     4 C9   C4  H51C H52C
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C1   C4   H21
CONECT      C3     3 C4   C2   C31
CONECT      C2     3 C1   C3   C2A
CONECT      C2A    4 C2   C2B H2A1 H2A2
CONECT      C2B    3 C2A  O12  O22
CONECT      O12    1 C2B
CONECT      O22    2 C2B  HA
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  O13  O23
CONECT      O13    1 C33
CONECT      O23    2 C33  HB
CONECT      H1R    1 O1R
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H24    1 N24
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 N21
CONECT     H861    1 C86
CONECT     H862    1 C86
CONECT      H2Q    1 O2Q
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H23    1 N23
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H1M    1 O1M
CONECT     H811    1 C81
CONECT     H812    1 C81
CONECT      H1L    1 O1L
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H22    1 N22
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H17    1 O17
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H28    1 O28
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      HA     1 O22
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      HB     1 O23
END   
HET    UP2            104
HETNAM     UP2 UROPORPHYRINOGEN III
FORMUL      UP2    C40 H44 N4 O16

RESIDUE   UP3     98
CONECT      O2R    2 C63 HO2R
CONECT      C63    3 O2R  O1R  C62
CONECT      O1R    1 C63
CONECT      C62    4 C63  C61  H62 H62A
CONECT      C61    4 C62  C18  H61 H61A
CONECT      C18    3 C61  C19  C17
CONECT      C19    3 C18  N24  C20
CONECT      N24    2 C19  C16
CONECT      C20    3 C19  C1   H20
CONECT      C1     3 C20  N21  C2
CONECT      C17    3 C18  C86  C16
CONECT      C86    4 C17  C87  H86 H86A
CONECT      C87    3 C86  O1Q  O2Q
CONECT      O1Q    2 C87 HO1Q
CONECT      O2Q    1 C87
CONECT      C16    3 N24  C17  C15
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  N23  C13
CONECT      N23    3 C14  C11 HN23
CONECT      C13    3 C14  C51  C12
CONECT      C51    4 C13  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    3 C52  O2M  O1M
CONECT      O2M    1 C53
CONECT      O1M    2 C53 HO1M
CONECT      C12    3 C13  C81  C11
CONECT      C81    4 C12  C82  H81 H81A
CONECT      C82    3 C81  O1L  O2L
CONECT      O1L    1 C82
CONECT      O2L    2 C82 HO2L
CONECT      C11    3 N23  C12  C10
CONECT      C10    3 C11  C6   H10
CONECT      C6     3 C10  N22  C7
CONECT      N22    2 C6   C9
CONECT      C7     3 C6   C7A  C8
CONECT      C7A    4 C7   C7B  H7A H7AA
CONECT      C7B    3 C7A  O17  O27
CONECT      O17    1 C7B
CONECT      O27    2 C7B HO27
CONECT      C8     3 C7   C41  C9
CONECT      C41    4 C8   C42  H41 H41A
CONECT      C42    4 C41  C43  H42 H42A
CONECT      C43    3 C42  O28  O18
CONECT      O28    2 C43 HO28
CONECT      O18    1 C43
CONECT      C9     3 N22  C8   C5
CONECT      C5     3 C9   C4   H5
CONECT      C4     3 C5   N21  C3
CONECT      N21    3 C1   C4  HN21
CONECT      C3     3 C4   C2   C31
CONECT      C2     3 C1   C3   C2A
CONECT      C2A    4 C2   C2B  H2A H2AA
CONECT      C2B    3 C2A  O12  O22
CONECT      O12    1 C2B
CONECT      O22    2 C2B HO22
CONECT      C31    4 C3   C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    3 C32  O13  O23
CONECT      O13    1 C33
CONECT      O23    2 C33 HO23
CONECT     HO2R    1 O2R
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H20    1 C20
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT     HO1Q    1 O1Q
CONECT      H15    1 C15
CONECT     HN23    1 N23
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT     HO1M    1 O1M
CONECT      H81    1 C81
CONECT     H81A    1 C81
CONECT     HO2L    1 O2L
CONECT      H10    1 C10
CONECT      H7A    1 C7A
CONECT     H7AA    1 C7A
CONECT     HO27    1 O27
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO28    1 O28
CONECT      H5     1 C5
CONECT     HN21    1 N21
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     HO22    1 O22
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HO23    1 O23
END   
HET    UP3             98
HETNAM     UP3 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyr
HETNAM   2 UP3 in-2,7,12,18-tetrayl]tetrapropanoic acid
FORMUL      UP3    C40 H38 N4 O16

RESIDUE   UP5     83
CONECT      N9A    3 C8A  C4A  C1F
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O5F    2 C5F  PA
CONECT      C5F    4 O5F  C4F H51A H52A
CONECT      C4F    4 C5F  O4F  C3F  H4F
CONECT      O4F    2 C4F  C1F
CONECT      C3F    4 C4F  O3F  C2F  H3F
CONECT      O3F    2 C3F HO3A
CONECT      C2F    4 C3F  O2F  C1F  H2F
CONECT      O2F    2 C2F HO2A
CONECT      C1F    4 N9A  O4F  C2F  H1F
CONECT      PA     4 O5F  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HOG2
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O3D
CONECT      O1D    1 PD
CONECT      O2D    2 PD  HOD2
CONECT      O3D    2 PD   PE
CONECT      PE     4 O3D  O1E  O2E  O5J
CONECT      O1E    1 PE
CONECT      O2E    2 PE  HOE2
CONECT      O5J    2 PE   C5J
CONECT      C5J    4 O5J  C4J H51U H52U
CONECT      C4J    4 C5J  O4J  C3J  H4J
CONECT      O4J    2 C4J  C1J
CONECT      C3J    4 C4J  O3J  C2J  H3J
CONECT      O3J    2 C3J HO3'
CONECT      C2J    4 C3J  O2J  C1J  H2J
CONECT      O2J    2 C2J HO2'
CONECT      C1J    4 O4J  C2J  N1U  H1J
CONECT      N1U    3 C1J  C2U  C6U
CONECT      C2U    3 N1U  O2X  N3U
CONECT      O2X    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51A    1 C5F
CONECT     H52A    1 C5F
CONECT      H4F    1 C4F
CONECT      H3F    1 C3F
CONECT     HO3A    1 O3F
CONECT      H2F    1 C2F
CONECT     HO2A    1 O2F
CONECT      H1F    1 C1F
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
xxCONECT     HOG2    1 O2G
xxCONECT     HOD2    1 O2D
xxCONECT     HOE2    1 O2E
CONECT     H51U    1 C5J
CONECT     H52U    1 C5J
CONECT      H4J    1 C4J
CONECT      H3J    1 C3J
CONECT     HO3'    1 O3J
CONECT      H2J    1 C2J
CONECT     HO2'    1 O2J
CONECT      H1J    1 C1J
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
END   
HET    UP5             83
HETNAM     UP5 P1-(ADENOSINE-5'-P5-(URIDINE-5')PENTAPHOSPHATE
FORMUL      UP5    C19 H28 N7 O24 P5

RESIDUE   UP6     33
CONECT      N1     3 C2   N6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 N1   C5
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UP6             33
HETSYN     UP6 6-AZA-UMP
HETNAM     UP6 6-AZA URIDINE 5'-MONOPHOSPHATE
FORMUL      UP6    C8 H12 N3 O9 P1

RESIDUE   UPA     63
CONECT      N1U    3 C2U  C6U  C1D
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      N3U    3 C2U  C4U  H3U
CONECT      O4U    1 C4U
CONECT      C4U    3 N3U  O4U  C5U
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      C5D    4 O5D  C4D H5U1 H5U2
CONECT      O5D    2 C5D HOU5
CONECT      C4D    4 C5D  O4D  C3D H4U'
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D H3U'
CONECT      O3D    2 C3D HOU3
CONECT      C2D    4 C3D  O2D  C1D H2U'
CONECT      O2D    2 C2D  P
CONECT      C1D    4 N1U  O4D  C2D H1U'
CONECT      P      4 O2D  O1P  O2P  O5B
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O5B    2 P    C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B H4A'
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B H3A'
CONECT      O3B    2 C3B HOA3
CONECT      C2B    4 C3B  O2B  C1B H2A'
CONECT      O2B    2 C2B HOA2
CONECT      C1B    4 O4B  C2B  N9A H1A'
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C6A    3 N6A  C5A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H2A
CONECT      N1A    2 C6A  C2A
CONECT      H3U    1 N3U
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     H5U1    1 C5D
CONECT     H5U2    1 C5D
CONECT     HOU5    1 O5D
CONECT     H4U'    1 C4D
CONECT     H3U'    1 C3D
CONECT     HOU3    1 O3D
CONECT     H2U'    1 C2D
CONECT     H1U'    1 C1D
xxCONECT     HOP2    1 O2P
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT     H4A'    1 C4B
CONECT     H3A'    1 C3B
CONECT     HOA3    1 O3B
CONECT     H2A'    1 C2B
CONECT     HOA2    1 O2B
CONECT     H1A'    1 C1B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    UPA             63
HETNAM     UPA URIDYLYL-2'-5'-PHOSPHO-ADENOSINE
FORMUL      UPA    C19 H24 N7 O12 P1

RESIDUE   UPC     45
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  C3A  O5'
CONECT      PB     4 O1B  O2B  C3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      O1B    2 PB  HO1B
CONECT      O1G    2 PG  HO1G
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    1 PG
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C3A    4 PA   PB   H3A H3AA
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO1G    1 O1G
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3A    1 C3A
CONECT     H3AA    1 C3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HN3    1 N3
END   
HET    UPC             45
HETNAM     UPC 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 UPC osphoryl]methyl}phosphoryl]uridine
FORMUL      UPC    C10 H17 N2 O13 P3

RESIDUE   UPE     53
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C21
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C21    3 C5   O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    UPE             53
HETNAM     UPE 2'-deoxy-5-[(2-phenylethyl)carbamoyl]uridine 5'-(dihydr
HETNAM   2 UPE ogen phosphate)
FORMUL      UPE    C18 H22 N3 O9 P1

RESIDUE   UPF     59
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2'  C3D  H2D
CONECT      O2'    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  F2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      F2'    1 C2'
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2'
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UPF             59
HETSYN     UPF URIDINE-5'-MONOPHOSPHATE 2-DEOXY-2-FLUORO-GALACTOPYRANO
HETSYN   2 UPF SYL-MONOPHOSPHATE ESTER
HETNAM     UPF URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
FORMUL      UPF    C15 H23 F1 N2 O16 P2

RESIDUE   UPG     60
CONECT      N1     3 C2   C6   C1C
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1C    4 N1   C2C  O4C  H1C
CONECT      C2C    4 C1C  O2C  C3C  H2C
CONECT      O2C    2 C2C HO2C
CONECT      C3C    4 C2C  C4C  O3C  H3C
CONECT      C4C    4 C3C  O4C  C5C  H4C
CONECT      O4C    2 C1C  C4C
CONECT      O3C    2 C3C HO3C
CONECT      C5C    4 C4C  O5C H5C1 H5C2
CONECT      O5C    2 C5C  PA
CONECT      PA     4 O5C  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6' HO6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1C    1 C1C
CONECT      H2C    1 C2C
CONECT     HO2C    1 O2C
CONECT      H3C    1 C3C
CONECT      H4C    1 C4C
CONECT     HO3C    1 O3C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     HO4'    1 O4'
CONECT     HO6'    1 O6'
END   
HET    UPG             60
HETSYN     UPG URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE E
HETSYN   2 UPG STER
HETNAM     UPG URIDINE-5'-DIPHOSPHATE-GLUCOSE
FORMUL      UPG    C15 H24 N2 O17 P2

RESIDUE   UPL    104
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C26 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C12  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    UPL            104
HETSYN     UPL UNKNOWN PHOSPHOLIPID FRAGMENT
HETNAM     UPL UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID
FORMUL      UPL    C34 H70

RESIDUE   UPM     76
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O1D
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO'3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C18    4 C19  C20  O3D  H18
CONECT      C19    3 C18  O18  O1
CONECT      O18    1 C19
CONECT      C20    4 C18 H201 H202 H203
CONECT      C1D    4 O1D  C2D  O5D  H1D
CONECT      O1D    2 PB   C1D
CONECT      C2D    4 C1D  N2D  C3D  H2D
CONECT      N2D    3 C2D  C7D HND2
CONECT      C7D    3 N2D  O7D  C8D
CONECT      O7D    1 C7D
CONECT      C8D    4 C7D  OXT H8D1 H8D2
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C18  C3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C4D HOD4
CONECT      C5D    4 C4D  O5D  C6D  H5D
CONECT      O5D    2 C1D  C5D
CONECT      C6D    4 C5D  O6D H6D1 H6D2
CONECT      O6D    2 C6D HOD6
CONECT      O1     2 C19  HO1
CONECT      OXT    2 C8D  HXT
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HO'3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HND2    1 N2D
CONECT     H8D1    1 C8D
CONECT     H8D2    1 C8D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HOD4    1 O4D
CONECT      H5D    1 C5D
CONECT     H6D1    1 C6D
CONECT     H6D2    1 C6D
CONECT     HOD6    1 O6D
CONECT      HO1    1 O1
CONECT      HXT    1 OXT
END   
HET    UPM             76
HETNAM     UPM URIDINE-5'-DIPHOSPHATE-N-1-HYDROOXY-ETHANOYL MURAMAIC A
HETNAM   2 UPM CID
FORMUL      UPM    C20 H31 N3 O20 P2

RESIDUE   UPN     73
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   PB
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   C7   HN2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C2E
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      C7     3 N2   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      PA     4 O1A  O2A  O3A  O5D
CONECT      PB     4 O1   O1B  O2B  O3A
CONECT      O1A    1 PA
CONECT      O1B    2 PB  HO1B
CONECT      C1D    4 N1U  C2D  O4D  H1D
CONECT      C1E    3 O1E  C2E  O2E
CONECT      O1E    2 C1E HO1E
CONECT      N1U    3 C1D  C2U  C6U
CONECT      O2A    2 PA  HO2A
CONECT      O2B    1 PB
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2D
CONECT      C2E    3 O3   C1E  C3E
CONECT      O2E    1 C1E
CONECT      C2U    3 N1U  O2U  N3U
CONECT      O2U    1 C2U
CONECT      O3A    2 PA   PB
CONECT      C3D    4 C2D  O3D  C4D  H3D
CONECT      O3D    2 C3D HO3D
CONECT      C3E    3 C2E  H3E H3EA
CONECT      N3U    3 C2U  C4U HN3U
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      C4U    3 N3U  O4U  C5U
CONECT      O4U    1 C4U
CONECT      C5D    4 C4D  O5D  H5D H5DA
CONECT      O5D    2 PA   C5D
CONECT      C5U    3 C4U  C6U  H5U
CONECT      C6U    3 N1U  C5U  H6U
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
xxCONECT     HO1B    1 O1B
CONECT      H1D    1 C1D
CONECT     HO1E    1 O1E
xxCONECT     HO2A    1 O2A
CONECT      H2D    1 C2D
CONECT     HO2D    1 O2D
CONECT      H3D    1 C3D
CONECT     HO3D    1 O3D
CONECT      H3E    1 C3E
CONECT     H3EA    1 C3E
CONECT      H4D    1 C4D
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT      H5U    1 C5U
CONECT      H6U    1 C6U
CONECT     HN3U    1 N3U
END   
HET    UPN             73
HETNAM     UPN 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2
HETNAM   2 UPN R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)
HETNAM   3 UPN -3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)pho
HETNAM   4 UPN sphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydro
HETNAM   5 UPN xymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid
FORMUL      UPN    C20 H29 N3 O19 P2

RESIDUE   UPP     49
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1B    4 N1   C2B  O4'  H1'
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2'    2 C2B HO2'
CONECT      C3B    4 C2B  C4B  O3'  H3B
CONECT      C4B    4 C3B  O4'  C5B  H4B
CONECT      O4'    2 C1B  C4B
CONECT      O3'    2 C3B HO3'
CONECT      C5B    4 C4B  O5' H5'1 H5'2
CONECT      O5'    2 C5B  PA
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    3 O3B  C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1B
CONECT      H2B    1 C2B
CONECT     HO2'    1 O2'
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5B
CONECT     H5'2    1 C5B
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
END   
HET    UPP             49
HETNAM     UPP PHENYL-URIDINE-5'-DIPHOSPHATE
FORMUL      UPP    C15 H18 N2 O12 P2

RESIDUE   UPR     47
CONECT      O1A    2 PA   H1A
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   H3A
CONECT      N3A    3 PA   PB   H2
CONECT      PB     4 N3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O2G  O1G  O3G
CONECT      O2G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      O3G    2 PG   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 PA   C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H1
CONECT      O3'    2 C3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
xxCONECT      H1A    1 O1A
xxCONECT      H2A    1 O2A
xxCONECT      H3A    1 O3A
CONECT      H2     1 N3A
xxCONECT      H2B    1 O2B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1     1 C3'
CONECT      H3'    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    UPR             47
HETNAM     UPR 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSP
HETNAM   2 UPR HATE
FORMUL      UPR    C9 H18 N3 O14 P3

RESIDUE   UPS     33
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  S1P  OP2  O5'
CONECT      S1P    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HN3    1 N3
END   
HET    UPS             33
HETNAM     UPS 2'-deoxy-5'-O-thiophosphonouridine
FORMUL      UPS    C9 H13 N2 O7 P1 S1

RESIDUE   UPU     60
CONECT      O2A    1 C2A
CONECT      C2A    3 O2A  N3A  N1A
CONECT      N3A    3 C2A  C4A HN3A
CONECT      C4A    3 N3A  O4A  C5A
CONECT      O4A    1 C4A
CONECT      C5A    3 C4A  C6A  H5A
CONECT      C6A    3 C5A  N1A  H6A
CONECT      N1A    3 C2A  C6A C1'A
CONECT     C1'A    4 N1A O4'A C2'A H1'A
CONECT     O4'A    2C1'A C4'A
CONECT     C2'A    4C1'A O2'A C3'A H2AC
CONECT     O2'A    2C2'A H2AO
CONECT     C3'A    4C2'A O3'A C4'A H3AC
CONECT     O3'A    2C3'A H3AO
CONECT     C4'A    4O4'A C3'A C5'A H4'A
CONECT     C5'A    4C4'A O5'A H'A1 H'A2
CONECT     O5'A    2C5'A  P
CONECT      P      4O5'A  O1   O2  O3'B
CONECT      O1     2 P    HO1
CONECT      O2     1 P
CONECT     O3'B    2 P   C3'B
CONECT     C3'B    4O3'B C4'B C2'B H3BC
CONECT     C4'B    4C3'B C5'B O4'B H4'B
CONECT     C5'B    4C4'B O5'B H'B1 H'B2
CONECT     O5'B    2C5'B H5'B
CONECT     O4'B    2C4'B C1'B
CONECT     C2'B    4C3'B O2'B C1'B H2BC
CONECT     O2'B    2C2'B H2BO
CONECT     C1'B    4O4'B C2'B  N1B H1'B
CONECT      N1B    3C1'B  C2B  C6B
CONECT      C2B    3 N1B  O2B  N3B
CONECT      O2B    1 C2B
CONECT      C6B    3 N1B  C5B  H6B
CONECT      C5B    3 C6B  C4B  H5B
CONECT      C4B    3 C5B  N3B  O4B
CONECT      N3B    3 C2B  C4B HN3B
CONECT      O4B    1 C4B
CONECT     HN3A    1 N3A
CONECT      H5A    1 C5A
CONECT      H6A    1 C6A
CONECT     H1'A    1C1'A
CONECT     H2AC    1C2'A
CONECT     H2AO    1O2'A
CONECT     H3AC    1C3'A
CONECT     H3AO    1O3'A
CONECT     H4'A    1C4'A
CONECT     H'A1    1C5'A
CONECT     H'A2    1C5'A
xxCONECT      HO1    1 O1
CONECT     H3BC    1C3'B
CONECT     H4'B    1C4'B
CONECT     H'B1    1C5'B
CONECT     H'B2    1C5'B
CONECT     H5'B    1O5'B
CONECT     H2BC    1C2'B
CONECT     H2BO    1O2'B
CONECT     H1'B    1C1'B
CONECT      H6B    1 C6B
CONECT      H5B    1 C5B
CONECT     HN3B    1 N3B
END   
HET    UPU             60
HETNAM     UPU [(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-
HETNAM   2 UPU YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R,
HETNAM   3 UPU 5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDRO
HETNAM   4 UPU XY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-P
HETNAM   5 UPU HOSPHATE
FORMUL      UPU    C18 H23 N4 O14 P1

RESIDUE   UPV     52
CONECT      P      4 O5'  OP3  OP2  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 O2'  OB1  HA   HAA
CONECT      CB     3 CG   OB1  OB2
CONECT      CG     4 CB   CD1  CD2  CD3
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 CA   C2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OB1    2 CA   CB
CONECT      OB2    1 CB
CONECT      CD1    4 CG   HD1 HD1A HD1B
CONECT      CD2    4 CG   HD2 HD2A HD2B
CONECT      CD3    4 CG   HD3 HD3A HD3B
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H5'    1 C5'
CONECT      H1'    1 C1'
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      H2'    1 C2'
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HD2B    1 CD2
CONECT      H3'    1 C3'
CONECT      HD3    1 CD3
CONECT     HD3A    1 CD3
CONECT     HD3B    1 CD3
CONECT      H4'    1 C4'
CONECT     H5'A    1 C5'
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      OP1    1 P
END   
HET    UPV             52
HETNAM     UPV 2'-O-{[(2,2-dimethylpropanoyl)oxy]methyl}uridine 5'-(di
HETNAM   2 UPV hydrogen phosphate)
FORMUL      UPV    C15 H23 N2 O11 P1

RESIDUE   UPX     47
CONECT      OBB    1 NAB
CONECT      NAB    3 OBB  OBC  CAJ
CONECT      OBC    1 NAB
CONECT      CAJ    3 NAB  CAI  CAK
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CAM  HAH
CONECT      CAM    3 CAH  CAL  HAM
CONECT      CAL    3 CAM  CAO  CAK
CONECT      CAO    3 CAL  CAN  HAO
CONECT      CAK    3 CAJ  CAL  NAA
CONECT      NAA    3 CAK  CAN  HAA
CONECT      CAN    3 CAO  NAA  CAP
CONECT      CAP    3 CAN  OBD  NAC
CONECT      OBD    1 CAP
CONECT      NAC    3 CAP  CAQ  HAC
CONECT      CAQ    3 NAC  CAV  CAR
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAU  CAS  CAW
CONECT      CAW    3 CAT  CAX  NAD
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      NAD    2 CAW  NAE
CONECT      NAE    3 NAD  CAY  HAE
CONECT      CAY    3 NAE  NAF  NAG
CONECT      NAF    3 CAY  CAZ  HAF
CONECT      CAZ    3 NAF  CBA  HAZ
CONECT      CBA    3 CAZ  NAG  HBA
CONECT      NAG    2 CAY  CBA
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HAA    1 NAA
CONECT      HAC    1 NAC
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
CONECT      HAS    1 CAS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAE    1 NAE
CONECT      HAF    1 NAF
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    UPX             47
HETNAM     UPX N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-
HETNAM   2 UPX 7-NITRO-1H-INDOLE-2-CARBOXAMIDE
FORMUL      UPX    C20 H17 N7 O3

RESIDUE    UQ    153
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  C45  C46
CONECT      C45    4 C44 H451 H452 H453
CONECT      C46    4 C44  C47 H461 H462
CONECT      C47    4 C46  C48 H471 H472
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C48  C50  C51
CONECT      C50    4 C49 H501 H502 H503
CONECT      C51    4 C49  C52 H511 H512
CONECT      C52    4 C51  C53 H521 H522
CONECT      C53    3 C52  C54  H53
CONECT      C54    3 C53  C55  C56
CONECT      C55    4 C54 H551 H552 H553
CONECT      C56    4 C54 H561 H562 H563
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT      O1     1 C1
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT      H43    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H453    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT      H48    1 C48
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT      H53    1 C53
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H553    1 C55
CONECT     H561    1 C56
CONECT     H562    1 C56
CONECT     H563    1 C56
END   
HET    UQ             153
HETNAM     UQ  Coenzyme Q10, (2Z,6E,10Z,14E,18E,22E,26Z)-isomer
FORMUL      UQ     C59 H90 O4

RESIDUE   UQ1     36
CONECT      C1     3 O1   C2   C6
CONECT      O1     1 C1
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   CM2
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   CM3
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   CM5  C6
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9  H111 H112 H113
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    UQ1             36
HETNAM     UQ1 UBIQUINONE-1
FORMUL      UQ1    C14 H18 O4

RESIDUE   UQ2     49
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM2    4 O2  H2M1 H2M2 H2M3
CONECT      CM3    4 O3  H3M1 H3M2 H3M3
CONECT      CM5    4 C5  H5M1 H5M2 H5M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14 H161 H162 H163
CONECT      O1     1 C1
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT     H2M1    1 CM2
CONECT     H2M2    1 CM2
CONECT     H2M3    1 CM2
CONECT     H3M1    1 CM3
CONECT     H3M2    1 CM3
CONECT     H3M3    1 CM3
CONECT     H5M1    1 CM5
CONECT     H5M2    1 CM5
CONECT     H5M3    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    UQ2             49
HETNAM     UQ2 UBIQUINONE-2
FORMUL      UQ2    C19 H26 O4

RESIDUE   UQ5     88
CONECT      C1     3 C2   C6   C1M
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   O5
CONECT      C6     3 C1   C5   C7
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29 H311 H312 H313
CONECT      O2     1 C2
CONECT      O3     2 C3   C3M
CONECT      O4     2 C4   C4M
CONECT      O5     1 C5
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    UQ5             88
HETNAM     UQ5 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA
HETNAM   2 UQ5 -2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
FORMUL      UQ5    C34 H50 O4

RESIDUE   UQ6    103
CONECT      C1     3 C1M  C2   C6
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   O5   C6
CONECT      O5     2 C5   HO5
CONECT      C6     3 C1   C5   C7
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3  H3M1 H3M2 H3M3
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4  H4M1 H4M2 H4M3
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
CONECT      HO2    1 O2
CONECT      HO5    1 O5
CONECT     H3M1    1 C3M
CONECT     H3M2    1 C3M
CONECT     H3M3    1 C3M
CONECT     H4M1    1 C4M
CONECT     H4M2    1 C4M
CONECT     H4M3    1 C4M
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    UQ6            103
HETNAM     UQ6 5-(3,7,11,15,19,23-HEXAMETHYL-TETRACOSA-2,6,10,14,18,22
HETNAM   2 UQ6 -HEXAENYL)-2,3-DIMETHOXY-6-METHYL-BENZENE-1,4-DIOL
FORMUL      UQ6    C39 H60 O4

RESIDUE   UQ7    114
CONECT      C1     3 C2   C6   O1
CONECT      C2     3 C1   C3   O2
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   O4
CONECT      C5     3 C4   C6   CM5
CONECT      C6     3 C1   C5   C7
CONECT      CM2    4 O2  HM21 HM22 HM23
CONECT      CM3    4 O3  HM31 HM32 HM33
CONECT      CM5    4 C5  HM51 HM52 HM53
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C16
CONECT      C15    4 C14 H151 H152 H153
CONECT      C16    4 C14  C17 H161 H162
CONECT      O1     1 C1
CONECT      O2     2 C2   CM2
CONECT      O3     2 C3   CM3
CONECT      O4     1 C4
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  C21
CONECT      C20    4 C19 H201 H202 H203
CONECT      C21    4 C19  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C26
CONECT      C25    4 C24 H251 H252 H253
CONECT      C26    4 C24  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C31
CONECT      C30    4 C29 H301 H302 H303
CONECT      C31    4 C29  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  C36
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34  C37 H361 H362
CONECT      C37    4 C36  C38 H371 H372
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C41
CONECT      C40    4 C39 H401 H402 H403
CONECT      C41    4 C39 H411 H412 H413
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT     HM51    1 CM5
CONECT     HM52    1 CM5
CONECT     HM53    1 CM5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
END   
HET    UQ7            114
HETNAM     UQ7 UBIQUINONE-7
FORMUL      UQ7    C44 H66 O4

RESIDUE   UQ8    127
CONECT      C45    4 C44  H45 H45A H45B
CONECT      C44    3 C45  C46  C43
CONECT      C46    4 C44  H46 H46A H46B
CONECT      C43    3 C44  C42  H43
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C41    4 C42  C39  H41 H41A
CONECT      C39    3 C41  C40  C38
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C38    3 C39  C37  H38
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    4 C37  C34  H36 H36A
CONECT      C34    3 C36  C35  C33
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C33    3 C34  C32  H33
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  C29  H31 H31A
CONECT      C29    3 C31  C30  C28
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C28    3 C29  C27  H28
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C24  H26 H26A
CONECT      C24    3 C26  C25  C23
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C23    3 C24  C22  H23
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C19  H21 H21A
CONECT      C19    3 C21  C20  C18
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C14    3 C16  C15  C13
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C8     3 C9   C7   H8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C1M  C2
CONECT      C1M    4 C1   H1M H1MA H1MB
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4   H4M H4MA H4MB
CONECT      C5     3 C6   C4   O5
CONECT      O5     1 C5
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     H1MB    1 C1M
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
END   
HET    UQ8            127
HETSYN     UQ8 2,3-dimethoxy-5-methyl-6-[(6E,10E,14E,18E,22E,26E)-3,7,
HETSYN   2 UQ8 11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22
HETSYN   3 UQ8 ,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione
HETNAM     UQ8 Ubiquinone-8
FORMUL      UQ8    C49 H74 O4

RESIDUE   UQ9    140
CONECT      C51    4 C49  H51 H51A H51B
CONECT      C49    3 C51  C50  C48
CONECT      C50    4 C49  H50 H50A H50B
CONECT      C48    3 C49  C47  H48
CONECT      C47    4 C48  C46  H47 H47A
CONECT      C46    4 C47  C44  H46 H46A
CONECT      C44    3 C46  C45  C43
CONECT      C45    4 C44  H45 H45A H45B
CONECT      C43    3 C44  C42  H43
CONECT      C42    4 C43  C41  H42 H42A
CONECT      C41    4 C42  C39  H41 H41A
CONECT      C39    3 C41  C40  C38
CONECT      C40    4 C39  H40 H40A H40B
CONECT      C38    3 C39  C37  H38
CONECT      C37    4 C38  C36  H37 H37A
CONECT      C36    4 C37  C34  H36 H36A
CONECT      C34    3 C36  C35  C33
CONECT      C35    4 C34  H35 H35A H35B
CONECT      C33    3 C34  C32  H33
CONECT      C32    4 C33  C31  H32 H32A
CONECT      C31    4 C32  C29  H31 H31A
CONECT      C29    3 C31  C30  C28
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C28    3 C29  C27  H28
CONECT      C27    4 C28  C26  H27 H27A
CONECT      C26    4 C27  C24  H26 H26A
CONECT      C24    3 C26  C25  C23
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C23    3 C24  C22  H23
CONECT      C22    4 C23  C21  H22 H22A
CONECT      C21    4 C22  C19  H21 H21A
CONECT      C19    3 C21  C20  C18
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C18    3 C19  C17  H18
CONECT      C17    4 C18  C16  H17 H17A
CONECT      C16    4 C17  C14  H16 H16A
CONECT      C14    3 C16  C15  C13
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C13    3 C14  C12  H13
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     3 C11  C10  C8
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C8     3 C9   C7   H8
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C1M  C2
CONECT      C1M    4 C1   H1M H1MA H1MB
CONECT      C2     3 C1   O2   C3
CONECT      O2     1 C2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C3M
CONECT      C3M    4 O3   H3M H3MA H3MB
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C4M
CONECT      C4M    4 O4   H4M H4MA H4MB
CONECT      C5     3 C6   C4   O5
CONECT      O5     1 C5
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT     H51B    1 C51
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT     H50B    1 C50
CONECT      H48    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H38    1 C38
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H33    1 C33
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H1M    1 C1M
CONECT     H1MA    1 C1M
CONECT     H1MB    1 C1M
CONECT      H3M    1 C3M
CONECT     H3MA    1 C3M
CONECT     H3MB    1 C3M
CONECT      H4M    1 C4M
CONECT     H4MA    1 C4M
CONECT     H4MB    1 C4M
END   
HET    UQ9            140
HETSYN     UQ9 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30
HETSYN   2 UQ9 Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6
HETSYN   3 UQ9 ,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1
HETSYN   4 UQ9 ,4-dione
HETNAM     UQ9 Ubiquinone-9
FORMUL      UQ9    C54 H82 O4

RESIDUE   UR2     77
CONECT      C1     3 C2   C6   O4P
CONECT      C10    3 C9   O11  O12
CONECT      C13    3 N15  N8   O14
CONECT      C16    4 C17  C22  N15  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    3 C18  O20  O21
CONECT      C2     3 C1   C3   H2
CONECT      C22    3 C16  N24  O23
CONECT      C25    4 N24 H251 H252 H253
CONECT      C26    4 C27  N24 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30  C34  H29
CONECT      C3     3 C2   C4   H3
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C30  C32 H311 H312
CONECT      C32    4 C31  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C29  C33 H341 H342
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C4   N8   H71  H72
CONECT      C9     4 C10  N8   H91  H92
CONECT      N15    3 C13  C16  HN5
CONECT      N24    3 C22  C25  C26
CONECT      N8     3 C13  C7   C9
CONECT      O11    2 C10  HO1
CONECT      O12    1 C10
CONECT      O14    1 C13
CONECT      O1P    1 P
CONECT      O20    1 C19
CONECT      O21    2 C19  HO2
CONECT      O23    1 C22
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      O4P    2 C1   P
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H2     1 C2
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H29    1 C29
CONECT      H3     1 C3
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HN5    1 N15
CONECT      HO1    1 O11
CONECT      HO2    1 O21
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UR2             77
HETNAM     UR2 4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-
HETNAM   2 UR2 [(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID
FORMUL      UR2    C25 H38 N3 O10 P1

RESIDUE   UR3     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C3U  C4
CONECT      C3U    4 N3  H3U1 H3U2 H3U3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT     H3U1    1 C3U
CONECT     H3U2    1 C3U
CONECT     H3U3    1 C3U
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    UR3             37
HETNAM     UR3 3-METHYLURIDINE-5'-MONOPHOSHATE
FORMUL      UR3    C10 H15 N2 O9 P1

RESIDUE   URA     12
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    URA             12
HETNAM     URA URACIL
FORMUL      URA    C4 H4 N2 O2

RESIDUE   URB     12
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   BR   C6
CONECT      BR     1 C5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C4   C2   HN3
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT      HN3    1 N3
END   
HET    URB             12
HETSYN     URB 5-bromouracil
HETNAM     URB 5-bromopyrimidine-2,4(1H,3H)-dione
FORMUL      URB    C4 H3 Br1 N2 O2

RESIDUE   URC     16
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O11
CONECT      C6     3 N1   C5   O13
CONECT      N3     3 C2   C4   HN3
CONECT      O11    1 C2
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N9     3 C4   C8   HN9
CONECT      O13    1 C6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N9   N7   O24
CONECT      O24    1 C8
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HN9    1 N9
CONECT      HN7    1 N7
END   
HET    URC             16
HETSYN     URC 7,9-DIHYDRO-1H-PURINE-2,6,8(3H)-TRIONE
HETNAM     URC URIC ACID
FORMUL      URC    C5 H4 N4 O3

RESIDUE   URD     30
CONECT      O5'    2 C5' HO5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N1   C2'  H1'
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   C3
CONECT      O2     1 C2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT     HO5'    1 O5'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    URD             30
HETSYN     URD 3-DEAZAURIDINE
HETNAM     URD 1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMET
HETNAM   2 URD HYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
FORMUL      URD    C10 H13 N1 O6

RESIDUE   URE      8
CONECT      C      3 O    N1   N2
CONECT      O      1 C
CONECT      N1     3 C   HN11 HN12
CONECT      N2     3 C   HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    URE              8
HETNAM     URE UREA
FORMUL      URE    C1 H4 N2 O1

RESIDUE   URF     12
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   F5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      F5     1 C5
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H6     1 C6
END   
HET    URF             12
HETNAM     URF 5-FLUOROURACIL
FORMUL      URF    C4 H3 F1 N2 O2

RESIDUE   URI     29
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O2'    2 C2' HO2'
CONECT      O3'    2 C3' HO3'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     HO2'    1 O2'
CONECT     HO3'    1 O3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
END   
HET    URI             29
HETNAM     URI URIDINE
FORMUL      URI    C9 H12 N2 O6

RESIDUE   URM     62
CONECT      C1     4 C2   O6   N13  H1
CONECT      C2     4 C1   C3   O21  H2
CONECT      C3     4 C2   C4   O7   H3
CONECT      C4     4 C3   C5   O6   H4
CONECT      C5     4 C4   O8   H5   H5A
CONECT      O6     2 C1   C4
CONECT      O7     2 C3   HO7
CONECT      O8     2 C5   P9
CONECT      P9     4 O8   O10  O11  O12
CONECT      O10    2 P9  HO10
CONECT      O11    1 P9
CONECT      O12    2 P9   P22
CONECT      N13    3 C1   C18  C19
CONECT      N15    3 C19  C20 HN15
CONECT      C17    3 C18  C20  H17
CONECT      C18    3 N13  C17  H18
CONECT      C19    3 N13  N15  O19
CONECT      O19    1 C19
CONECT      C20    3 N15  C17  O20
CONECT      O20    1 C20
CONECT      O21    2 C2  HO21
CONECT      P22    4 O12  O23  O24  C45
CONECT      O23    2 P22 HO23
CONECT      O24    1 P22
CONECT      O36    2 C37  C41
CONECT      C37    4 O36  C38  C46  H37
CONECT      C38    4 C37  C39  O42  H38
CONECT      C39    4 C38  C40  O43  H39
CONECT      C40    4 C39  C41  O44  H40
CONECT      C41    4 O36  C40  C45  H41
CONECT      O42    2 C38 HO42
CONECT      O43    2 C39 HO43
CONECT      O44    2 C40 HO44
CONECT      C45    4 P22  C41  H45 H45A
CONECT      C46    4 C37  O47  H46 H46A
CONECT      O47    2 C46 HO47
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO7    1 O7
xxCONECT     HO10    1 O10
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO21    1 O21
xxCONECT     HO23    1 O23
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT     HO42    1 O42
CONECT     HO43    1 O43
CONECT     HO44    1 O44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     HO47    1 O47
CONECT     HN15    1 N15
END   
HET    URM             62
HETSYN     URM Uridine diphospho methylene galactopyranose
HETNAM     URM (((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te
HETNAM   2 URM trahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R
HETNAM   3 URM )-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihyd
HETNAM   4 URM roxytetrahydrofuran-2-yl)methyl phosphoric) anhydride
FORMUL      URM    C16 H26 N2 O16 P2

RESIDUE   URN     16
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C5     3 C4   N5   C6
CONECT      N5     3 C5  HN51 HN52
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      HN3    1 N3
CONECT     HN51    1 N5
CONECT     HN52    1 N5
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      HN1    1 N1
END   
HET    URN             16
HETSYN     URN 5,6-DIAMINOURACIL
HETNAM     URN 5,6-DIAMINOPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      URN    C4 H6 N4 O2

RESIDUE   URO     16
CONECT      OAA    1 CAI
CONECT      CAI    3 OAA  OAB  CAC
CONECT      OAB    2 CAI  HAB
CONECT      CAC    3 CAI  CAD  HAC
CONECT      CAD    3 CAC  CAJ  HAD
CONECT      CAJ    3 CAD  CAF  NAG
CONECT      CAF    3 CAJ  NAH  HAF
CONECT      NAH    3 CAF  CAE  HAH
CONECT      CAE    3 NAH  NAG  HAE
CONECT      NAG    2 CAJ  CAE
CONECT      HAB    1 OAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 NAH
CONECT      HAE    1 CAE
END   
HET    URO             16
HETNAM     URO (2E)-3-(1H-IMIDAZOL-4-YL)ACRYLIC ACID
FORMUL      URO    C6 H6 N2 O2

RESIDUE   URP     17
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2  HN31 HN32
CONECT      N1     3 C2   C6   HN1
CONECT      C6     4 N1   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     3 C5   O42  O41
CONECT      O42    2 C4   H42
CONECT      O41    1 C4
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      HN1    1 N1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H42    1 O42
END   
HET    URP             17
HETSYN     URP N-CARBAMYL-BETA-ALANINE, BETA-UREIDOPROPIONATE
HETNAM     URP N-(AMINOCARBONYL)-BETA-ALANINE
FORMUL      URP    C4 H8 N2 O3

RESIDUE   URQ     20
CONECT      O41    1 C4
CONECT      C4     3 O41  O42  C5
CONECT      O42    2 C4   H1
CONECT      C5     4 C4   C7   C6   H7
CONECT      C7     4 C5   H2   H3   H8
CONECT      C6     4 C5   N1   H4   H9
CONECT      N1     3 C6   C2   H10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   H5   H6
CONECT      H1     1 O42
CONECT      H2     1 C7
CONECT      H3     1 C7
CONECT      H4     1 C6
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H7     1 C5
CONECT      H8     1 C7
CONECT      H9     1 C6
CONECT      H10    1 N1
END   
HET    URQ             20
HETNAM     URQ (2S)-3-(carbamoylamino)-2-methylpropanoic acid
FORMUL      URQ    C5 H10 N2 O3

RESIDUE   URS     18
CONECT      N1     3 C3   C7   H1N
CONECT      N2     3 C7  H2N2 H1N2
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N1   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N1   N2   S1
CONECT      S1     1 C7
CONECT      H1N    1 N1
CONECT     H2N2    1 N2
CONECT     H1N2    1 N2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    URS             18
HETNAM     URS N-PHENYLTHIOUREA
FORMUL      URS    C7 H8 N2 S1

RESIDUE   URT     33
CONECT      C1     4 O1   C2   O2   H1
CONECT      F1     1 C3
CONECT      N1     3 C4   C5   C7
CONECT      O1     2 C1   C4
CONECT      P1     4 O3   O4   C10  O8
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C6   C7
CONECT      O2     2 C1   C10
CONECT      C3     3 F1   C2   C4
CONECT      N3     2 C5   C8
CONECT      O3     2 P1   HO3
CONECT      C4     4 N1   O1   C3   H4
CONECT      N4     2 C8   C9
CONECT      C5     3 N1   N3   C6
CONECT      N5     3 C9   HN5 HN5A
CONECT      C6     3 N2   C5   C9
CONECT      C7     3 N1   N2   H7
CONECT      C8     3 N3   N4   H8
CONECT      O4     1 P1
CONECT      C9     3 N4   N5   C6
CONECT      C10    4 P1   O2   H10 H10A
CONECT      H1     1 C1
CONECT      H2     1 C2
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      O8     2 P1   HO8
xxCONECT      HO8    1 O8
END   
HET    URT             33
HETNAM     URT ({[(2R,5R)-5-(6-amino-9H-purin-9-yl)-4-fluoro-2,5-dihyd
HETNAM   2 URT rofuran-2-yl]oxy}methyl)phosphonic acid
FORMUL      URT    C10 H11 F1 N5 O5 P1

RESIDUE   URX     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  C6'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C8'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    4 C2'  C7'  C8'  H6'
CONECT      C7'    4 C6'  H7' H7'A H7'B
CONECT      C8'    4 C4'  C6'  H8' H8'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT     H7'B    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    URX             40
HETNAM     URX [(1R,3R,4R,5R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2
HETNAM   2 URX H)-yl)-7-hydroxy-5-methyl-2-oxabicyclo[2.2.1]hept-1-yl]
HETNAM   3 URX methyl dihydrogen phosphate
FORMUL      URX    C12 H17 N2 O8 P1

RESIDUE   US1     33
CONECT      O3P    2 P   HO3P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  S    H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      S      2 C3'  HS
xxCONECT     HO3P    1 O3P
xxCONECT     HO1P    1 O1P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HS     1 S
END   
HET    US1             33
HETNAM     US1 2'-DEOXY-3'-THIOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
FORMUL      US1    C9 H13 N2 O7 P1 S1

RESIDUE   US2     37
CONECT      P      4 O5'  O1P  O2P  O3P
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   S5
CONECT      S5     2 C5   C5A
CONECT      C5A    4 S5  H15A H25A H35A
CONECT      C1'    4 N1   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3' H12' H22'
CONECT      C5'    4 C4'  O5' H15' H25'
CONECT      O5'    2 P    C5'
CONECT      O1P    1 P
CONECT      O2P    2 P   HO2P
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H15A    1 C5A
CONECT     H25A    1 C5A
CONECT     H35A    1 C5A
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     H12'    1 C2'
CONECT     H22'    1 C2'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
CONECT      O3P    2 P   HO3P
xxCONECT     HO2P    1 O2P
xxCONECT     HO3P    1 O3P
END   
HET    US2             37
HETSYN     US2 5-SMe-deoxyuridine-5'-phosphate
HETNAM     US2 2'-deoxy-5-(methylsulfanyl)uridine 5'-(dihydrogen phosp
HETNAM   2 US2 hate)
FORMUL      US2    C10 H15 N2 O8 P1 S1

RESIDUE   US3     36
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   SE2  N3
CONECT      SE2    2 C2  HSE2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C5A    4 C5   H5A H5AA H5AB
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT     HSE2    1 SE2
CONECT      OP1    1 P
END   
HET    US3             36
HETSYN     US3 2-Se-Thymidine-5'-phosphate
HETNAM     US3 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 US3 -5-methyl-2-selanylpyrimidin-4(1H)-one
FORMUL      US3    C10 H15 N2 O7 P1 Se1

RESIDUE   US4     68
CONECT      P      4 O1P  O2P  O5*  O3P
CONECT      O1P    2 P    H27
CONECT      O2P    1 P
CONECT      O5*    2 P    C5*
CONECT      C5*    4 O5*  C4* H15* H25*
CONECT      C4*    4 C5*  C3*  O4*  H4*
CONECT      C3*    4 C4*  C2*  O3*  H3*
CONECT      C2*    4 C3*  C1* H12* H22*
CONECT      C1*    4 C2*  O4*  N1   H1*
CONECT      O4*    2 C4*  C1*
CONECT      N1     3 C1*  C2   C6
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H15M H25M H35M
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O3*    2 C3*  C7*
CONECT      C7*    4 O3*  O8* H17* H27*
CONECT      O8*    2 C7*  C9*
CONECT      C9*    4 O8*  CU* H19* H29*
CONECT      CU*    4 C9*  CY*  OV*  HU*
CONECT      CY*    4 CU*  OZ*  CX*  HY*
CONECT      OZ*    2 CY* HOZ*
CONECT      CX*    4 CY*  CW* H1X* H2X*
CONECT      CW*    4 CX*  OV*  N19  HW*
CONECT      OV*    2 CU*  CW*
CONECT      N19    3 CW*  C14  C18
CONECT      C14    3 N19  N13  C15
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  N11  H12
CONECT      N11    2 C12  C16
CONECT      C16    3 N11  N16  C15
CONECT      N16    3 C16 H116 H216
CONECT      C15    3 C14  C16  N17
CONECT      N17    2 C15  C18
CONECT      C18    3 N19  N17  H18
CONECT     H15*    1 C5*
CONECT     H25*    1 C5*
CONECT      H4*    1 C4*
CONECT      H3*    1 C3*
CONECT     H12*    1 C2*
CONECT     H22*    1 C2*
CONECT      H1*    1 C1*
CONECT      HN3    1 N3
CONECT     H15M    1 C5M
CONECT     H25M    1 C5M
CONECT     H35M    1 C5M
CONECT      H6     1 C6
CONECT     H17*    1 C7*
CONECT     H27*    1 C7*
CONECT     H19*    1 C9*
CONECT     H29*    1 C9*
CONECT      HU*    1 CU*
CONECT      HY*    1 CY*
CONECT     HOZ*    1 OZ*
CONECT     H1X*    1 CX*
CONECT     H2X*    1 CX*
CONECT      HW*    1 CW*
CONECT      H12    1 C12
CONECT     H116    1 N16
CONECT     H216    1 N16
CONECT      H18    1 C18
CONECT      O3P    2 P   HO3P
xxCONECT      H27    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    US4             68
HETNAM     US4 [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3
HETNAM   2 US4 -hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-meth
HETNAM   3 US4 yl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofu
HETNAM   4 US4 ran-2-yl]methyl dihydrogen phosphate
FORMUL      US4    C21 H28 N7 O11 P1

RESIDUE   US5     34
CONECT      P      4 OP3  O2P  O5'  OP1
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   SE4  C5
CONECT      SE4    2 C4  HSE4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HSE4    1 SE4
CONECT      OP1    1 P
END   
HET    US5             34
HETSYN     US5 4-Se-ribouridine-5'-phosphate
HETNAM     US5 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimid
HETNAM   2 US5 in-2(1H)-one
FORMUL      US5    C9 H13 N2 O8 P1 Se1

RESIDUE   USC     26
CONECT      CAG    4 SCT  HAG HAGA HAGB
CONECT      OAI    1 CBX
CONECT      OAJ    1 CBY
CONECT      OAO    1 SCT
CONECT      OAP    1 SCT
CONECT      CBG    3 CCF  CCG  HBG
CONECT      CBH    3 CCF  CCH  HBH
CONECT      CBI    3 CCG  CCH  HBI
CONECT      O2     2 CBX HNBR
CONECT      O1     2 CBY HNBT
CONECT      NBU    3 CCF  SCT HNBU
CONECT      CBX    3 OAI  O2   CCG
CONECT      CBY    3 OAJ  O1   CCH
CONECT      CCF    3 CBG  CBH  NBU
CONECT      CCG    3 CBG  CBI  CBX
CONECT      CCH    3 CBH  CBI  CBY
CONECT      SCT    4 CAG  OAO  OAP  NBU
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HBG    1 CBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT     HNBR    1 O2
CONECT     HNBT    1 O1
CONECT     HNBU    1 NBU
END   
HET    USC             26
HETNAM     USC 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
FORMUL      USC    C9 H9 N1 O6 S1

RESIDUE   USM     37
CONECT      OP2    2 P   HOP2
CONECT      P      4 OP2  OP1  OP3  O5'
CONECT      OP1    1 P
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
CONECT      C2'    4 S2'  C1'  C3'  H2'
CONECT      S2'    2 C2'  C2A
CONECT      C2A    4 S2'  H2A H2AA H2AB
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H2'    1 C2'
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      HN3    1 N3
END   
HET    USM             37
HETNAM     USM 2'-S-methyl-2'-thiouridine 5'-(dihydrogen phosphate)
FORMUL      USM    C10 H15 N2 O8 P1 S1

RESIDUE   USQ     63
CONECT      N1     3 C2   C6   C1D
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1D    4 N1   C2D  O4D  H1D
CONECT      C2D    4 C1D  O2D  C3D  H2D
CONECT      O2D    2 C2D HO2'
CONECT      C3D    4 C2D  C4D  O3D  H3D
CONECT      C4D    4 C3D  O4D  C5D  H4D
CONECT      O4D    2 C1D  C4D
CONECT      O3D    2 C3D HO3'
CONECT      C5D    4 C4D  O5D H5'1 H5'2
CONECT      O5D    2 C5D  PA
CONECT      PA     4 O5D  O1A  O2A  O3A
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    1 PB
CONECT      O2B    2 PB  HOB2
CONECT      O3B    2 PB   C1'
CONECT      C1'    4 O3B  C2'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  S   H6'1 H6'2
CONECT      O2'    2 C2' HO2A
CONECT      O3'    2 C3' HO3A
CONECT      O4'    2 C4' HO4'
CONECT      O5'    2 C1'  C5'
CONECT      S      4 C6'  O1S  O2S  O3S
CONECT      O1S    1 S
CONECT      O2S    2 S    HXT
CONECT      O3S    1 S
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1D    1 C1D
CONECT      H2D    1 C2D
CONECT     HO2'    1 O2D
CONECT      H3D    1 C3D
CONECT      H4D    1 C4D
CONECT     HO3'    1 O3D
CONECT     H5'1    1 C5D
CONECT     H5'2    1 C5D
xxCONECT     HOA2    1 O2A
xxCONECT     HOB2    1 O2B
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     HO2A    1 O2'
CONECT     HO3A    1 O3'
CONECT     HO4'    1 O4'
CONECT      HXT    1 O2S
END   
HET    USQ             63
HETNAM     USQ SULFOQUINOVOSE-URIDINE-C1,5'-DIPHOSPHATE
FORMUL      USQ    C15 H24 N2 O19 P2 S1

RESIDUE   UTH     55
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  N01  C05
CONECT      N01    2 C02  O01
CONECT      O01    2 N01  C03
CONECT      C03    3 O01  C04  C05
CONECT      C04    4 C03 H041 H042 H043
CONECT      C05    3 C02  C03  C06
CONECT      C06    3 C05  C07  N51
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  C23
CONECT      C10    3 C09  N02  C21
CONECT      N02    3 C10  C11  H02
CONECT      C11    3 N02  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 C16  C18  C19  C20
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      C20    4 C17 H201 H202 H203
CONECT      C21    3 C10  C22  C1
CONECT      C22    3 C21  N1   H22
CONECT      N1     2 C22  C23
CONECT      C23    3 C09  N1   N51
CONECT      C1     3 C21  O02  O1
CONECT      O02    2 C1   HA
CONECT      O1     1 C1
CONECT      N51    2 C06  C23
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H043    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H02    1 N02
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H22    1 C22
CONECT      HA     1 O02
END   
HET    UTH             55
HETNAM     UTH 4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol
HETNAM   2 UTH -4-yl)-1,8-naphthyridine-3-carboxylic acid
FORMUL      UTH    C24 H24 N4 O3

RESIDUE   UTP     44
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O3A    2 PA   PB
CONECT      O5'    2 PA   C5'
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB   H1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    2 PG   H1G
CONECT      O2G    1 PG
CONECT      O3G    2 PG   H3G
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HA
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  HB
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   H5
xxCONECT      H2A    1 O2A
xxCONECT      H1B    1 O1B
xxCONECT      H1G    1 O1G
xxCONECT      H3G    1 O3G
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HA     1 O2'
CONECT      H3'    1 C3'
CONECT      HB     1 O3'
CONECT      H6     1 C6
CONECT      H3     1 N3
CONECT      H5     1 C5
END   
HET    UTP             44
HETNAM     UTP URIDINE 5'-TRIPHOSPHATE
FORMUL      UTP    C9 H15 N2 O15 P3

RESIDUE   UU4     29
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    C3   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      C3     4 CA   C4   H5   H6
CONECT      C4     4 C3   N2   H7   H8
CONECT      N2     3 C4   C5   H9
CONECT      C5     3 N2   C6   O2
CONECT      C6     4 C5   H10  N3   C7
CONECT      O2     1 C5
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 N2
CONECT      H10    1 C6
CONECT      HXT    1 OXT
CONECT      N3     3 C6   H11  H12
CONECT      C7     4 C6   O4  H131  H14
CONECT      O4     2 C7   H15
CONECT      H11    1 N3
CONECT      H12    1 N3
CONECT     H131    1 C7
CONECT      H14    1 C7
CONECT      H15    1 O4
END   
HET    UU4             29
HETNAM     UU4 (2S)-2-amino-4-(L-serylamino)butanoic acid
FORMUL      UU4    C7 H15 N3 O4

RESIDUE   UU5     22
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    O1
CONECT      O      1 C
CONECT      CB     4 CA   CG   H5   H6
CONECT      CG     4 CB   ND   H7   H8
CONECT      ND     3 CG   CE   H9
CONECT      CE     3 ND   CF   OE
CONECT      CF     3 CE   H10  O2
CONECT      OE     1 CE
CONECT      O1     2 C    H13
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB
CONECT      H7     1 CG
CONECT      H8     1 CG
CONECT      H9     1 ND
CONECT      H10    1 CF
CONECT      H13    1 O1
CONECT      O2     1 CF
END   
HET    UU5             22
HETNAM     UU5 (2S)-2-amino-4-[(oxoacetyl)amino]butanoic acid
FORMUL      UU5    C6 H10 N2 O4

RESIDUE   UUL     31
CONECT      C16    3 C19  C10  H1
CONECT      C19    3 C16  C12  H2
CONECT      C12    3 C19  O20  C18
CONECT      O20    2 C12  H3
CONECT      C18    3 C12  C17  H4
CONECT      C17    3 C18  C10  H5
CONECT      C10    3 C16  C17  N6
CONECT      N6     3 C10  C2   H6
CONECT      C2     3 N6   N1   S4
CONECT      N1     2 C2   C3
CONECT      S4     2 C2   C5
CONECT      C5     3 S4   C3   H7
CONECT      C3     3 N1   C5   C7
CONECT      C7     3 C3   C8   C9
CONECT      C8     3 C7   C14  H8
CONECT      C14    3 C8   C11  H9
CONECT      C11    3 C14  CL   C13
CONECT      CL     1 C11
CONECT      C13    3 C11  C9   H10
CONECT      C9     3 C7   C13  H11
CONECT      H1     1 C16
CONECT      H2     1 C19
CONECT      H3     1 O20
CONECT      H4     1 C18
CONECT      H5     1 C17
CONECT      H6     1 N6
CONECT      H7     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C14
CONECT      H10    1 C13
CONECT      H11    1 C9
END   
HET    UUL             31
HETNAM     UUL 4-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino}phenol
FORMUL      UUL    C15 H11 Cl1 N2 O1 S1

RESIDUE   UVC     33
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   N3   O2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   O4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      O2     1 C2
CONECT      O4     1 C4
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  V
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O3'    2 C3'  V
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      O1V    2 V   HOV1
CONECT      O2V    1 V
CONECT      O3V    2 V   HOV3
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT     HOV1    1 O1V
CONECT     HOV3    1 O3V
END   
HET    UVC             33
HETNAM     UVC URIDINE-2',3'-VANADATE
FORMUL      UVC    C9 H12 N2 O9 V1

RESIDUE   UVW     13
CONECT      C1     3 O1   C1M  O2
CONECT      O1     1 C1
CONECT      C1M    4 C1  H1M1 H1M2 H1M3
CONECT      O2     2 C1   P
CONECT      P      4 O2   O1P  O2P  O3P
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT     H1M1    1 C1M
CONECT     H1M2    1 C1M
CONECT     H1M3    1 C1M
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    UVW             13
HETNAM     UVW ACETYLPHOSPHATE
FORMUL      UVW    C2 H5 O5 P1

RESIDUE   UVX     38
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  C6'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  C8'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    3 C2'  C7'  C8'
CONECT      C7'    3 C6'  H7' H7'A
CONECT      C8'    4 C4'  C6'  H8' H8'A
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      HN3    1 N3
END   
HET    UVX             38
HETNAM     UVX [(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-
HETNAM   2 UVX yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-y
HETNAM   3 UVX l]methyl dihydrogen phosphate
FORMUL      UVX    C12 H15 N2 O8 P1

RESIDUE   UW9     61
CONECT      CAB    4 CBB  H1   H2   H3
CONECT      CBB    4 CAB  CAC  CBC  H4
CONECT      CAC    4 CBB  H5   H6   H7
CONECT      CBC    4 CBB  NBD  CAO  H8
CONECT      NBD    3 CBC  CAD  CAE
CONECT      CAD    4 NBD  H10  H11  H12
CONECT      CAE    4 NBD  H13  H14  H15
CONECT      CAO    4 CBC  NBE  H16  H17
CONECT      NBE    3 CAO  NAR  C4
CONECT      NAR    2 NBE  CAW
CONECT      C4     3 NBE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H18
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAF  C5
CONECT      NAF    3 C6   H19  H20
CONECT      C5     3 C4   C6   CAW
CONECT      CAW    3 NAR  C5   CAU
CONECT      CAU    3 CAW  CAM  CAH
CONECT      CAM    3 CAU  CAY  H21
CONECT      CAH    3 CAU  CAJ  H22
CONECT      CAJ    3 CAH  CAX  H23
CONECT      CAX    3 CAJ  CAL  CAY
CONECT      CAL    3 CAX  CAT  H24
CONECT      CAY    3 CAM  CAX  CAI
CONECT      CAI    3 CAY  CAG  H25
CONECT      CAG    3 CAI  CAT  H26
CONECT      CAT    3 CAL  CAG  OAS
CONECT      OAS    2 CAT  CAN
CONECT      CAN    4 OAS  CAA  H27  H28
CONECT      CAA    4 CAN  H29  H30  H31
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CBB
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAC
CONECT      H8     1 CBC
CONECT      H10    1 CAD
CONECT      H11    1 CAD
CONECT      H12    1 CAD
CONECT      H13    1 CAE
CONECT      H14    1 CAE
CONECT      H15    1 CAE
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 C2
CONECT      H19    1 NAF
CONECT      H20    1 NAF
CONECT      H21    1 CAM
CONECT      H22    1 CAH
CONECT      H23    1 CAJ
CONECT      H24    1 CAL
CONECT      H25    1 CAI
CONECT      H26    1 CAG
CONECT      H27    1 CAN
CONECT      H28    1 CAN
CONECT      H29    1 CAA
CONECT      H30    1 CAA
CONECT      H31    1 CAA
END   
HET    UW9             61
HETNAM     UW9 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynap
HETNAM   2 UW9 hthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
FORMUL      UW9    C24 H30 N6 O1

RESIDUE   UWN     82
CONECT      N3     3 CBD  CBF  H1
CONECT      N4     3 CAX  CBB  C3
CONECT      N2     3 CAY  CAZ  CBC
CONECT      N1     3 CAU  CAV  CBI
CONECT      OAA    1 CBB
CONECT      OAB    1 CBC
CONECT      CAE    3 CAG  H3   C1
CONECT      CAF    3 CBD  H6   C2
CONECT      CAG    3 CAE  CBD  H9
CONECT      CAH    3 CAI  CBE  H10
CONECT      CAI    3 CAH  CBG  H11
CONECT      CAJ    3 CBE  CBF  H12
CONECT      CAM    4 CAN  CAU  H13  H14
CONECT      CAN    4 CAM  CAV  H15  H16
CONECT      CAQ    4 CAY  CBI  H17  H18
CONECT      CAR    4 CAZ  CBI  H19  H20
CONECT      CAU    4 N1   CAM  H21  H22
CONECT      CAV    4 N1   CAN  H23  H24
CONECT      CAX    4 N4   H25  H26  C5
CONECT      CAY    4 N2   CAQ  H28  H29
CONECT      CAZ    4 N2   CAR  H30  H31
CONECT      CBB    3 N4   OAA  CBE
CONECT      CBC    3 N2   OAB  CBG
CONECT      CBD    3 N3   CAF  CAG
CONECT      CBE    3 CAH  CAJ  CBB
CONECT      CBF    3 N3   CAJ  CBG
CONECT      CBG    3 CAI  CBC  CBF
CONECT      CBI    4 N1   CAQ  CAR  H32
CONECT      H1     1 N3
CONECT      H3     1 CAE
CONECT      H6     1 CAF
CONECT      H9     1 CAG
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 CAJ
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAN
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAR
CONECT      H20    1 CAR
CONECT      H21    1 CAU
CONECT      H22    1 CAU
CONECT      H23    1 CAV
CONECT      H24    1 CAV
CONECT      H25    1 CAX
CONECT      H26    1 CAX
CONECT      H28    1 CAY
CONECT      H29    1 CAY
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CBI
CONECT      C1     3 CAE  C2   H2
CONECT      C2     3 CAF  C1   H4
CONECT      C3     4 N4   C4   H5   H7
CONECT      C4     4 C3   C6   H8   H27
CONECT      C5     4 CAX  C6   H33  H34
CONECT      C6     4 C4   C5   N5   H35
CONECT      H2     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H27    1 C4
CONECT      H33    1 C5
CONECT      H34    1 C5
CONECT      C8     4 C9   N5   H36  H37
CONECT      C9     4 C8   C10  H38  H39
CONECT      C10    4 C9   C7   H40  H41
CONECT      C7     4 C10  N5   H42  H43
CONECT      N5     3 C6   C8   C7
CONECT      H35    1 C6
CONECT      H36    1 C8
CONECT      H37    1 C8
CONECT      H38    1 C9
CONECT      H39    1 C9
CONECT      H40    1 C10
CONECT      H41    1 C10
CONECT      H42    1 C7
CONECT      H43    1 C7
END   
HET    UWN             82
HETNAM     UWN [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-y
HETNAM   2 UWN l)piperidin-1-yl]methanone}
FORMUL      UWN    C32 H43 N5 O2

RESIDUE   UWU     28
CONECT      C16    3 C15  C11  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C16  C12  C4
CONECT      C4     3 C11  C3   C4A
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O2   O8
CONECT      O2     1 C2
CONECT      O8     2 C2   C8A
CONECT      C8A    3 O8   C8   C4A
CONECT      C8     3 C8A  C7   H8
CONECT      C4A    3 C4   C8A  C5
CONECT      C5     3 C4A  C6   H5
CONECT      C6     3 C5   CL   C7
CONECT      CL     1 C6
CONECT      C7     3 C8   C6   O7
CONECT      O7     2 C7   H7
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H7     1 O7
END   
HET    UWU             28
HETNAM     UWU 6-chloranyl-7-oxidanyl-4-phenyl-chromen-2-one
FORMUL      UWU    C15 H9 Cl1 O3

RESIDUE   UX9    102
CONECT      C1     3 O2   C3   N6
CONECT      O2     1 C1
CONECT      C3     4 C1   C4   C18  C21
CONECT      C4     4 C3   C5   O17  H4
CONECT      C5     4 C4   N6   H5   H5A
CONECT      N6     3 C1   C5   C7
CONECT      C7     4 N6   C8   C11  H7
CONECT      C8     3 C7   C9   C16
CONECT      C9     3 C8   C10  C13
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C7   C10  O12  H11
CONECT      O12    2 C11 HO12
CONECT      C13    3 C9   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C8   C15  H16
CONECT      O17    2 C4  HO17
CONECT      C18    4 C3   C19  H18 H18A
CONECT      C19    4 C18  N36  H19 H19A
CONECT      C21    4 C3   C22  H21 H21A
CONECT      C22    3 C21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      C28    3 C29  C50  C54
CONECT      C29    3 C28  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C32  N36  H35 H35A
CONECT      N36    3 C19  C35  N37
CONECT      N37    3 N36  C38 HN37
CONECT      C38    3 N37  C39  O49
CONECT      C39    4 C38  N40  C45  H39
CONECT      N40    3 C39  C41 HN40
CONECT      C41    3 N40  O42  O44
CONECT      O42    2 C41  C43
CONECT      C43    4 O42  H43 H43A H43B
CONECT      O44    1 C41
CONECT      C45    4 C39  C46  C47  C48
CONECT      C46    4 C45  H46 H46A H46B
CONECT      C47    4 C45  H47 H47A H47B
CONECT      C48    4 C45  H48 H48A H48B
CONECT      O49    1 C38
CONECT      C50    3 C28  C51  H50
CONECT      C51    3 C50  N52  H51
CONECT      N52    2 C51  C53
CONECT      C53    3 N52  C54  H53
CONECT      C54    3 C28  C53  H54
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     HN37    1 N37
CONECT      H39    1 C39
CONECT     HN40    1 N40
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT     H48B    1 C48
CONECT      H50    1 C50
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT      H54    1 C54
END   
HET    UX9            102
HETNAM     UX9 methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S
HETNAM   2 UX9 ,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolid
HETNAM   3 UX9 in-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,
HETNAM   4 UX9 3-dimethyl-1-oxobutan-2-yl]carbamate
FORMUL      UX9    C42 H49 N5 O6

RESIDUE   UXH     30
CONECT      N1     2 C2   C6
CONECT      CL1    1 C8
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   C17
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C14
CONECT      C7     3 C2   C8   N11
CONECT      C8     3 CL1  C7   C9
CONECT      C9     3 C8   C10  N13
CONECT      C10    3 C3   C9   N18
CONECT      N11    3 C7  HN11 HN1A
CONECT      N13    3 C9  HN13 HN1B
CONECT      C14    3 C6   N15  O16
CONECT      N15    3 C14 HN15 HN1C
CONECT      O16    1 C14
CONECT      C17    3 C4   N18  O19
CONECT      N18    3 C10  C17  C20
CONECT      O19    1 C17
CONECT      C20    4 N18  H20 H20A H20B
CONECT      H5     1 C5
CONECT     HN11    1 N11
CONECT     HN1A    1 N11
CONECT     HN13    1 N13
CONECT     HN1B    1 N13
CONECT     HN15    1 N15
CONECT     HN1C    1 N15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    UXH             30
HETNAM     UXH 6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[
HETNAM   2 UXH 4,3,2-de]quinoline-4-carboxamide
FORMUL      UXH    C12 H10 Cl1 N5 O2

RESIDUE   UZ9     86
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6   C10  H5
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG  HBC1 HBC2
CONECT      CG     4 CB   CD  HGC1 HGC2
CONECT      CD     4 CG   CE  HDC1 HDC2
CONECT      CE     4 CD   NZ  HEC1 HEC2
CONECT      NZ     3 CE   C24  HZ
CONECT      C24    3 NZ   O2   C23
CONECT      O2     1 C24
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C12  C18  C14
CONECT      C12    4 C13  C11 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      C8     4 C14  C7   C9   H8
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C9     4 C8   C11  C10  H9
CONECT      C11    4 C12  C9  H111 H112
CONECT      C10    4 C1   C5   C9   C19
CONECT      C19    4 C10 H191 H192 H193
CONECT      O1     1 C3
CONECT      C      3 CA   O    OXT
CONECT      O      2 C    H
CONECT      OXT    1 C
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HGC1    1 CG
CONECT     HGC2    1 CG
CONECT     HDC1    1 CD
CONECT     HDC2    1 CD
CONECT     HEC1    1 CE
CONECT     HEC2    1 CE
CONECT      HZ     1 NZ
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H      1 O
END   
HET    UZ9             86
HETNAM     UZ9 (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXO
HETNAM   2 UZ9 HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANO
HETNAM   3 UZ9 YL}AMINO)HEXANOIC ACID
FORMUL      UZ9    C30 H50 N2 O4

RESIDUE   UZR     36
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  C3'  N3'  H2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      N3'    2 C2'  N4'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      N4'    2 N3'  N5'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      N5'    2 N4' HN5'
CONECT      O5'    2 P    C5'
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT     HN5'    1 N5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    UZR             36
HETNAM     UZR 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monop
HETNAM   2 UZR hosphate
FORMUL      UZR    C9 H13 N5 O8 P1 1+

RESIDUE     V      1
END   
HET    V                1
HETNAM     V   VANADIUM ION
FORMUL      V      V1 3+

RESIDUE   V02     51
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAU    4 CAA  CAV HAU1 HAU2
CONECT      CAV    3 CAU  CAK  CAQ
CONECT      CAK    3 CAV  CAJ  HAK
CONECT      CAQ    3 CAV  CAY  HAQ
CONECT      CAY    3 CAQ  CAP  CAZ
CONECT      CAP    3 CAY  CAJ  HAP
CONECT      CAJ    3 CAK  CAP  HAJ
CONECT      CAZ    4 CAY  CAX  SAT  CAW
CONECT      CAN    3 CAH  CAX  HAN
CONECT      CAH    3 CAN  CAE  HAH
CONECT      CAE    3 CAH  CAI  HAE
CONECT      CAI    3 CAE  CAO  HAI
CONECT      CAO    3 CAI  CAX  HAO
CONECT      CAX    3 CAZ  CAN  CAO
CONECT      SAT    2 CAZ  CAS
CONECT      CAS    4 SAT  CAR HAS1 HAS2
CONECT      CAR    4 CAS  NAB HAR1 HAR2
CONECT      NAB    3 CAR HAB1 HAB2
CONECT      CAG    3 CAM  CAD  HAG
CONECT      CAM    3 CAG  CAW  HAM
CONECT      CAW    3 CAZ  CAM  CAL
CONECT      CAL    3 CAW  CAF  HAL
CONECT      CAF    3 CAL  CAD  OAC
CONECT      CAD    3 CAG  CAF  HAD
CONECT      OAC    2 CAF  HAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAQ    1 CAQ
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAC    1 OAC
CONECT      HAG    1 CAG
END   
HET    V02             51
HETNAM     V02 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-met
HETNAM   2 V02 hyl]phenol
FORMUL      V02    C23 H25 N1 O1 S1

RESIDUE   V04     39
CONECT      C1     3 C2   C4   C14
CONECT      F1     1 C13
CONECT      I1     1 C11
CONECT      N1     3 N2   C6   HN1
CONECT      O1     1 C14
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 N1   C7
CONECT      O2     2 N4   C15
CONECT      C3     3 C2   C6   H3
CONECT      N3     3 C4   C8   HN3
CONECT      O3     2 C16  HO3
CONECT      C4     3 C1   N3   C5
CONECT      N4     3 O2   C14  HN4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 N1   C3   C5
CONECT      C7     3 N2   C5   H7
CONECT      C8     3 N3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 I1   C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 F1   C8   C12
CONECT      C14    3 C1   O1   N4
CONECT      C15    4 O2   C16  H15 H15A
CONECT      C16    4 O3   C15  H16 H16A
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      HN4    1 N4
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      HN1    1 N1
END   
HET    V04             39
HETNAM     V04 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H
HETNAM   2 V04 -indazole-5-carboxamide
FORMUL      V04    C16 H14 F1 I1 N4 O3

RESIDUE   V10     46
CONECT      O      2 C    H
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CAJ HBC1 HBC2
CONECT      CAJ    4 CB   CAL HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAT HAL1 HAL2
CONECT      CAT    3 CAL  OAE  NAO
CONECT      OAE    1 CAT
CONECT      NAO    3 CAT  CAW  HAO
CONECT      CAW    4 NAO  CAK  CAU  HAW
CONECT      CAK    4 CAW  SAI HAK1 HAK2
CONECT      SAI    2 CAK  HAI
CONECT      CAU    3 CAW  OAF  OAP
CONECT      OAF    1 CAU
CONECT      OAP    2 CAU  CAX
CONECT      CAX    4 OAP  CAS  CAN  HAX
CONECT      CAS    3 CAX  OAD  OAH
CONECT      OAD    2 CAS  HAD
CONECT      OAH    1 CAS
CONECT      CAN    4 CAX  SAQ HAN1 HAN2
CONECT      SAQ    2 CAN  CAA
CONECT      CAA    4 SAQ HAA1 HAA2 HAA3
CONECT      H      1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAO    1 NAO
CONECT      HAW    1 CAW
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAI    1 SAI
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAD    1 OAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    V10             46
HETNAM     V10 N^6^-[(1R)-2-[(1R)-1-carboxy-2-(methylsulfanyl)ethoxy]-
HETNAM   2 V10 2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
FORMUL      V10    C13 H22 N2 O7 S2

RESIDUE   V11     51
CONECT      O2     1 C1
CONECT      C1     3 O2   C2   O1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C1   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  C13  N    H11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C10 H141 H142
CONECT      C10    4 C14  C9   N    H10
CONECT      C9     4 C8   C10 H91C H92C
CONECT      N      3 C11  C10  C15
CONECT      C15    4 N    C16 H151 H152
CONECT      C16    4 C15  O3   C17  H16
CONECT      O3     2 C16  HA
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HA     1 O3
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    V11             51
HETNAM     V11 [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO
HETNAM   2 V11 [3.2.1]OCTAN-3-YL] BENZOATE
FORMUL      V11    C22 H25 N1 O3

RESIDUE   V12     49
CONECT      OAC    1 CAV
CONECT      CAV    3 OAC  NAO  NBD
CONECT      NAO    2 CAV  CAT
CONECT      CAT    3 NAO  NAA  CAF
CONECT      NAA    3 CAT HAA1 HAA2
CONECT      CAF    3 CAT  CAG  HAF
CONECT      CAG    3 CAF  NBD  HAG
CONECT      NBD    3 CAV  CAG  CBC
CONECT      CBC    4 NBD  OAS  CBA  HBC
CONECT      OAS    2 CBC  CB0
CONECT      CBA    4 CBC  OAE  CAZ  HBA
CONECT      OAE    2 CBA  HAE
CONECT      CAZ    4 CBA  OAD  CB0  HAZ
CONECT      OAD    2 CAZ  HAD
CONECT      CB0    4 OAS  CAZ  CAN  HB0
CONECT      CAN    4 CB0  NAQ HAN1 HAN2
CONECT      NAQ    3 CAN  CAU  HAQ
CONECT      CAU    3 NAQ  OAB  CAL
CONECT      OAB    1 CAU
CONECT      CAL    4 CAU  CA0 HAL1 HAL2
CONECT      CA0    3 CAL  NAR  NAP
CONECT      NAR    2 CA0  CAY
CONECT      CAY    3 NAR  CAK  CAX
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  NAP
CONECT      NAP    3 CA0  CAX  HAP
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HBC    1 CBC
CONECT      HBA    1 CBA
CONECT      HB0    1 CB0
CONECT      HAE    1 OAE
CONECT      HAZ    1 CAZ
CONECT      HAD    1 OAD
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAQ    1 NAQ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAP    1 NAP
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    V12             49
HETNAM     V12 5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
FORMUL      V12    C18 H20 N6 O5

RESIDUE   V13     27
CONECT      O20    1 S15
CONECT      S15    4 O20  O19  C16  C1
CONECT      O19    1 S15
CONECT      C16    4 S15  C17  H1   H2
CONECT      C17    4 C16  O18  H3   H4
CONECT      O18    2 C17  H5
CONECT      C1     3 S15  C6   C2
CONECT      C6     3 C1   F11  C5
CONECT      F11    1 C6
CONECT      C5     3 C6   F12  C4
CONECT      F12    1 C5
CONECT      C4     3 C5   S7   C3
CONECT      S7     4 C4   O9   N10  O8
CONECT      O9     1 S7
CONECT      N10    3 S7   H6   H7
CONECT      O8     1 S7
CONECT      C3     3 C4   F13  C2
CONECT      F13    1 C3
CONECT      C2     3 C1   C3   F14
CONECT      F14    1 C2
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C17
CONECT      H4     1 C17
CONECT      H5     1 O18
CONECT      H6     1 N10
CONECT      H7     1 N10
END   
HET    V13             27
HETNAM     V13 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzene
HETNAM   2 V13 sulfonamide
FORMUL      V13    C8 H7 F4 N1 O5 S2

RESIDUE   V15     29
CONECT      N1     3 C2   C3   H1
CONECT      C2     3 N1   N6   N14
CONECT      C3     3 N1   C4   O15
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C15
CONECT      N6     2 C2   C5
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C7   H12
CONECT      N14    3 C2  H141 H142
CONECT      C15    4 C5   C16 H151 H152
CONECT      C7     3 C8   C12  C16
CONECT      C16    4 C15  C7  H161 H162
CONECT      O15    1 C3
CONECT      H1     1 N1
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H4     1 C4
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
END   
HET    V15             29
HETNAM     V15 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
FORMUL      V15    C12 H13 N3 O1

RESIDUE   V1A     30
CONECT      N1     3 O1   C2   C5
CONECT      O1     1 N1
CONECT      C2     4 N1   C3   C8   C9
CONECT      C3     3 C2   S3   N4
CONECT      S3     2 C3   S1
CONECT      N4     2 C3   C5
CONECT      C5     4 N1   N4   C6   C7
CONECT      C6     4 C5   H6   H7   H8
CONECT      C7     4 C5   H9   H10  H11
CONECT      C8     4 C2   H12  H13  H14
CONECT      C9     4 C2   H15  H16  H17
CONECT      H6     1 C6
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C7
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C9
CONECT      S1     4 S3   O3   C10  O2
CONECT      O3     1 S1
CONECT      C10    4 S1   H1   H2   H3
CONECT      O2     1 S1
CONECT      H1     1 C10
CONECT      H2     1 C10
CONECT      H3     1 C10
END   
HET    V1A             30
HETNAM     V1A S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4
HETNAM   2 V1A -yl) methanesulfonothioate
FORMUL      V1A    C8 H15 N2 O3 S2

RESIDUE   V1N     54
CONECT      C27    3 C28  C26  H27
CONECT      C28    3 C27  C29  H28
CONECT      C26    3 C27  C25  H26
CONECT      C29    3 C28  C24  H29
CONECT      C22    3 C21  N23  H22
CONECT      C4     3 N5   N3   H4
CONECT      C9     3 N8   N10  H9
CONECT      C25    3 C26  C21  C24
CONECT      C21    3 C22  C25  C20
CONECT      C7     3 C6   C2   N8
CONECT      C24    3 C29  C25  N23
CONECT      C6     3 C7   N5   N10
CONECT      C2     3 C7   N3   N1
CONECT      C32    4 C30  C11  O33  H32
CONECT      C30    4 C32  C13  O31  H30
CONECT      C11    4 C32  N10  O12  H11
CONECT      C13    4 C30  O12  O14  H13
CONECT      C20    4 C21  C19 H201 H202
CONECT      C19    4 C20  O18 H191 H192
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      N8     2 C9   C7
CONECT      N23    3 C22  C24  H23
CONECT      N10    3 C9   C6   C11
CONECT      N1     3 C2  H11N H12N
CONECT      O16    1 P15
CONECT      O12    2 C11  C13
CONECT      O33    2 C32  H33
CONECT      O31    2 C30  H31
CONECT      O14    2 C13  P15
CONECT      O18    2 C19  P15
CONECT      O17    2 P15  H17
CONECT      P15    4 O16  O14  O18  O17
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H22    1 C22
CONECT      H23    1 N23
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H32    1 C32
CONECT      H30    1 C30
CONECT      H11    1 C11
CONECT      H33    1 O33
CONECT      H13    1 C13
CONECT      H31    1 O31
CONECT     H191    1 C19
CONECT     H192    1 C19
xxCONECT      H17    1 O17
END   
HET    V1N             54
HETNAM     V1N [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)o
HETNAM   2 V1N xolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate
FORMUL      V1N    C19 H21 N6 O7 P1

RESIDUE   V20     46
CONECT      O      2 C    H
CONECT      C      3 O    OXT  CA
CONECT      OXT    1 C
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   CAJ HBC1 HBC2
CONECT      CAJ    4 CB   CAL HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAT HAL1 HAL2
CONECT      CAT    3 CAL  OAE  NAO
CONECT      OAE    1 CAT
CONECT      NAO    3 CAT  CAW  HAO
CONECT      CAW    4 NAO  CAK  CAU  HAW
CONECT      CAK    4 CAW  SAI HAK1 HAK2
CONECT      SAI    2 CAK  HAI
CONECT      CAU    3 CAW  OAF  OAP
CONECT      OAF    1 CAU
CONECT      OAP    2 CAU  CAX
CONECT      CAX    4 OAP  CAS  CAN  HAX
CONECT      CAS    3 CAX  OAD  OAH
CONECT      OAD    2 CAS  HAD
CONECT      OAH    1 CAS
CONECT      CAN    4 CAX  SAQ HAN1 HAN2
CONECT      SAQ    2 CAN  CAA
CONECT      CAA    4 SAQ HAA1 HAA2 HAA3
CONECT      H      1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAO    1 NAO
CONECT      HAW    1 CAW
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAI    1 SAI
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAD    1 OAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    V20             46
HETNAM     V20 N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2
HETNAM   2 V20 -OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE
FORMUL      V20    C13 H22 N2 O7 S2

RESIDUE   V21     26
CONECT      O12    1 S9
CONECT      S9     4 O12  O11  N10  C8
CONECT      O11    1 S9
CONECT      N10    3 S9  HN10 HN1A
CONECT      C8     3 S9   C13  C7
CONECT      C13    3 C8   C1   H13
CONECT      C1     3 C13  C2   H1
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C2   N5
CONECT      C2     3 C1   C6   N3
CONECT      N5     3 C6   N14  C4
CONECT      S15    2 N14  C16
CONECT      N14    2 N5   S15
CONECT      C16    3 S15  C4   S17
CONECT      C4     3 N5   C16  N3
CONECT      N3     2 C2   C4
CONECT      S17    2 C16  C18
CONECT      C18    4 S17  H18 H18A H18B
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    V21             26
HETNAM     V21 3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfo
HETNAM   2 V21 namide
FORMUL      V21    C9 H8 N4 O2 S3

RESIDUE   V25     35
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      CAL    4 CAA  OAM HAL1 HAL2
CONECT      OAM    2 CAL  CAN
CONECT      CAN    3 OAM  OAE  CAS
CONECT      OAE    1 CAN
CONECT      CAS    3 CAN  NAV  CAR
CONECT      NAV    3 CAS  CAB  CAU
CONECT      CAB    4 NAV HAB1 HAB2 HAB3
CONECT      CAU    3 NAV  CAQ  CAT
CONECT      CAQ    3 CAU  CL1  CAP
CONECT      CL1    1 CAQ
CONECT      CAP    3 CAQ  CL2  CAJ
CONECT      CL2    1 CAP
CONECT      CAJ    3 CAP  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAU  CAK  CAR
CONECT      CAR    3 CAS  CAT  CAO
CONECT      CAO    3 CAR  CAH  CAI
CONECT      CAH    2 CAO  NAC
CONECT      NAC    1 CAH
CONECT      CAI    3 CAO  NAD  HAI
CONECT      NAD    3 CAI HAD1 HAD2
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
END   
HET    V25             35
HETNAM     V25 ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-met
HETNAM   2 V25 hyl-1H-indole-2-carboxylate
FORMUL      V25    C15 H13 Cl2 N3 O2

RESIDUE   V2H     74
CONECT      O30    2 CAN HO30
CONECT      CAN    4 O30  CAO  CAT  HAN
CONECT      CAO    4 CAN  CAZ  HAO HAOA
CONECT      CAZ    4 CAO  OAG  CAS  HAZ
CONECT      OAG    2 CAZ HOAG
CONECT      CAT    3 CAN  CAA  CAU
CONECT      CAA    3 CAT  HAA HAAA
CONECT      CAU    3 CAT  CAS  CAH
CONECT      CAS    4 CAZ  CAU  HAS HASA
CONECT      CAH    3 CAU  CAI  HAH
CONECT      CAI    3 CAH  CAV  HAI
CONECT      CAV    3 CAI  CAM  CBA
CONECT      CAM    4 CAV  CAL  HAM HAMA
CONECT      CAL    4 CAM  CAR  HAL HALA
CONECT      CAR    4 CAL  CBC  HAR HARA
CONECT      CBC    4 CAR  CBA  CAF  CBB
CONECT      CBA    4 CAV  CBC  CAP  HBA
CONECT      CAF    4 CBC  HAF HAFA HAFB
CONECT      CBB    4 CBC  CAQ  CAY  HBB
CONECT      CAQ    4 CBB  CAP  HAQ HAQA
CONECT      CAP    4 CBA  CAQ  HAP HAPA
CONECT      CAY    4 CBB  CAE  CAK  HAY
CONECT      CAE    4 CAY  HAE HAEA HAEB
CONECT      CAK    3 CAY  CAJ  HAK
CONECT      CAJ    3 CAK  CAX  HAJ
CONECT      CAX    4 CAJ  CAD  CAW  HAX
CONECT      CAD    4 CAX  HAD HADA HADB
CONECT      CAW    4 CAX  CAB  CAC  HAW
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAC    4 CAW  HAC HACA HACB
CONECT     HO30    1 O30
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAZ    1 CAZ
CONECT     HOAG    1 OAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBA    1 CBA
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HBB    1 CBB
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAY    1 CAY
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAX    1 CAX
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAW    1 CAW
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
END   
HET    V2H             74
HETSYN     V2H 1-alpha-hydroxy-vitamin D2
HETNAM     V2H (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1
HETNAM   2 V2H ,3-diol
FORMUL      V2H    C28 H44 O2

RESIDUE   V30     35
CONECT      N1I    2 CAQ  CAS
CONECT      N1J    3 CAG  CAN HN1J
CONECT      N1K    3 CAQ  CAR HN1K
CONECT      CAA    4 CAO  HAA HAAA HAAB
CONECT      CAB    4 CAP  HAB HABA HABB
CONECT      OAC    1 CAN
CONECT      OAD    1 CAR
CONECT      OAE    2 CAF HOAE
CONECT      CAF    4 OAE  CAG  HAF HAFA
CONECT      CAG    4 N1J  CAF  HAG HAGA
CONECT      CAH    4 SAL  CAN  HAH HAHA
CONECT      SAL    2 CAH  CAQ
CONECT      SAM    2 CAO  CAS
CONECT      CAN    3 N1J  OAC  CAH
CONECT      CAO    3 CAA  SAM  CAP
CONECT      CAP    3 CAB  CAO  CAT
CONECT      CAQ    3 N1I  N1K  SAL
CONECT      CAR    3 N1K  OAD  CAT
CONECT      CAS    3 N1I  SAM  CAT
CONECT      CAT    3 CAP  CAR  CAS
CONECT     HN1J    1 N1J
CONECT     HN1K    1 N1K
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    V30             35
HETNAM     V30 2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidi
HETNAM   2 V30 n-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
FORMUL      V30    C12 H15 N3 O3 S2

RESIDUE   V35     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N    B    H8
CONECT      C9     4 C    H91  H92  H93
CONECT      C      3 C9   N    O
CONECT      N      3 C8   C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8   O1B  O2B  O3B
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    V35             31
HETSYN     V35 D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V35 D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V35    C10 H14 B1 Cl1 N1 O4 1-

RESIDUE   V36     31
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   CL4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   C8   H71  H72
CONECT      C8     4 C7   N    B    H8
CONECT      C9     4 C    H91  H92  H93
CONECT      C      3 C9   N    O
CONECT      N      3 C8   C    HN
CONECT      O      1 C
CONECT      O1B    2 B   HOB1
CONECT      O2B    2 B   HOB2
CONECT      O3B    2 B   HOB3
CONECT      B      4 C8   O1B  O2B  O3B
CONECT      CL4    1 C4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN     1 N
CONECT     HOB1    1 O1B
CONECT     HOB2    1 O2B
CONECT     HOB3    1 O3B
END   
HET    V36             31
HETSYN     V36 L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
HETNAM     V36 L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
FORMUL      V36    C10 H14 B1 Cl1 N1 O4 1-

RESIDUE   V37     50
CONECT      O2     1 C1
CONECT      C1     3 O2   C2   O1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C1   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  C13  N    H11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C10 H141 H142
CONECT      C10    4 C14  C9   N    H10
CONECT      C9     4 C8   C10 H91C H92C
CONECT      N      3 C11  C10  C15
CONECT      C15    4 N    C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    V37             50
HETNAM     V37 [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BEN
HETNAM   2 V37 ZOATE
FORMUL      V37    C22 H25 N1 O2

RESIDUE   V38     55
CONECT      O2     1 C1
CONECT      C1     3 O2   C2   O1
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      O1     2 C1   C8
CONECT      C8     4 O1   C12  C9   H8
CONECT      C12    4 C8   C11 H121 H122
CONECT      C11    4 C12  C13  N    H11
CONECT      C13    4 C11  C14 H131 H132
CONECT      C14    4 C13  C10 H141 H142
CONECT      C10    4 C14  C9   N    H10
CONECT      C9     4 C8   C10 H91C H92C
CONECT      N      4 C11  C10  C23  C15
CONECT      C23    4 N   H231 H232 H233
CONECT      C15    4 N    C16 H151 H152
CONECT      C16    4 C15  O3   C17  H16
CONECT      O3     2 C16  HA
CONECT      C17    3 C16  C22  C18
CONECT      C22    3 C17  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C17  C19  H18
CONECT      H7     1 C7
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H10    1 C10
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      HA     1 O3
CONECT      H22    1 C22
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H19    1 C19
END   
HET    V38             55
HETNAM     V38 [(1R,5S)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-METHYL-8-A
HETNAM   2 V38 ZONIABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
FORMUL      V38    C23 H28 N1 O3 1+

RESIDUE   V3L     59
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      PB     4 O1B  O2B  O3B  O15
CONECT      C10    4 C12  O2'  O14 H1''
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP3    2 P   HOP3
CONECT      O1B    2 PB  HO1B
CONECT      C12    4 C10  O12  C13 H2''
CONECT      O12    2 C12 HO2'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C10  C2'
CONECT      OP1    1 P
CONECT      O2B    1 PB
CONECT      C13    4 C12  O13  C14 H3''
CONECT      O13    2 C13 HO3"
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP2    2 P   HOP2
CONECT      O3B    2 PB  HO3B
CONECT      C14    4 C13  O14  C15 H4''
CONECT      O14    2 C10  C14
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C15    4 C14  O15 H5'' H5AA
CONECT      O15    2 PB   C15
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     H1''    1 C10
CONECT      H1'    1 C1'
xxCONECT     HOP3    1 OP3
xxCONECT     HO1B    1 O1B
CONECT     H2''    1 C12
CONECT     HO2'    1 O12
CONECT      H2'    1 C2'
CONECT     H3''    1 C13
CONECT     HO3"    1 O13
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
xxCONECT     HO3B    1 O3B
CONECT     H4''    1 C14
CONECT      H4'    1 C4'
CONECT     H5''    1 C15
CONECT     H5AA    1 C15
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    V3L             59
HETNAM     V3L 2'-O-(5-O-phosphono-alpha-D-ribofuranosyl)adenosine 5'-
HETNAM   2 V3L (dihydrogen phosphate)
FORMUL      V3L    C15 H23 N5 O14 P2

RESIDUE   V4O     16
CONECT      V1     4 O0   O1   O3   O9
CONECT      O0     1 V1
CONECT      O1     1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     4 O5   O6   O7   O8
CONECT      O5     1 V3
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      V4     4 O8   O9   O10  O11
CONECT      O8     2 V3   V4
CONECT      O9     2 V1   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
END   
HET    V4O             16
HETNAM     V4O CYCLO-TETRAMETAVANADATE
FORMUL      V4O    O12 V4 4-

RESIDUE   V4Z     46
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      O1     2 C2   C4
CONECT      C4     3 O1   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   N6
CONECT      N1     3 C6   C7   H1
CONECT      C7     3 N1   N2   C17
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   N3   N5
CONECT      N3     3 C8   C9   H3
CONECT      C9     4 N3   C10  C11  H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C9   C12  N4
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  F1   C15
CONECT      F1     1 C14
CONECT      C15    3 C14  N4   H15
CONECT      N4     2 C11  C15
CONECT      N5     2 C8   C16
CONECT      C16    3 N5   C17  H16
CONECT      C17    3 C7   C16  CL1
CONECT      CL1    1 C17
CONECT      N6     3 C6   N7   H6
CONECT      N7     2 C4   N6
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT      H6     1 N6
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    V4Z             46
HETNAM     V4Z 5-chloranyl-N2-[(1S)-1-(5-fluoranylpyridin-2-yl)ethyl]-
HETNAM   2 V4Z N4-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-dia
HETNAM   3 V4Z mine
FORMUL      V4Z    C17 H19 Cl1 F1 N7 O1

RESIDUE   V50     32
CONECT      F13    1 C4
CONECT      C4     3 F13  C5   C3
CONECT      C5     3 C4   S7   C6
CONECT      S7     4 C5   O9   N23  O8
CONECT      O9     1 S7
CONECT      N23    3 S7   H1   H2
CONECT      O8     1 S7
CONECT      C6     3 C5   F11  C1
CONECT      F11    1 C6
CONECT      C1     3 C6   F10  C2
CONECT      F10    1 C1
CONECT      C3     3 C4   F12  C2
CONECT      F12    1 C3
CONECT      C2     3 C1   C3   S14
CONECT      S14    2 C2   C15
CONECT      C15    3 S14  N20  N16
CONECT      N20    2 C15  C19
CONECT      C19    3 N20  C21  C18
CONECT      C21    4 C19  H3   H4   H5
CONECT      C18    3 C19  C17  H6
CONECT      C17    3 C18  N16  C22
CONECT      N16    2 C15  C17
CONECT      C22    4 C17  H7   H8   H9
CONECT      H1     1 N23
CONECT      H2     1 N23
CONECT      H3     1 C21
CONECT      H4     1 C21
CONECT      H5     1 C21
CONECT      H6     1 C18
CONECT      H7     1 C22
CONECT      H8     1 C22
CONECT      H9     1 C22
END   
HET    V50             32
HETNAM     V50 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluor
HETNAM   2 V50 obenzenesulfonamide
FORMUL      V50    C12 H9 F4 N3 O2 S2

RESIDUE   V55     19
CONECT      CAI    3 CAG  CAE  CAD
CONECT      CAG    3 CAI  CAK  HAG
CONECT      CAK    3 CAG  CAJ  OAH
CONECT      CAJ    3 CAK  CAF  OAC
CONECT      CAF    3 CAJ  CAE  HAF
CONECT      OAB    1 CAD
CONECT      CAE    3 CAI  CAF  HAE
CONECT      CAD    3 CAI  OAB  HAD
CONECT      CAA    4 OAH HAA1 HAA2 HAA3
CONECT      OAH    2 CAK  CAA
CONECT      OAC    2 CAJ  HAC
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAC    1 OAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    V55             19
HETNAM     V55 4-hydroxy-3-methoxybenzaldehyde
FORMUL      V55    C8 H8 O3

RESIDUE   V5X     87
CONECT      CBI    4 CBJ HBI1 HBI2 HBI3
CONECT      CBJ    3 CBI  NBQ  CBK
CONECT      NBQ    3 CBJ  CBR  HBQ
CONECT      CBR    3 NBQ  CBS  CBL
CONECT      CBS    3 CBR  CBT  HBS
CONECT      CBT    3 CBS  CBN  HBT
CONECT      CBN    3 CBT  OBO  CBM
CONECT      OBO    2 CBN  CBP
CONECT      CBP    4 OBO HBP1 HBP2 HBP3
CONECT      CBM    3 CBN  CBL  HBM
CONECT      CBL    3 CBR  CBM  CBK
CONECT      CBK    3 CBJ  CBL  CBH
CONECT      CBH    4 CBK  CBF HBH1 HBH2
CONECT      CBF    3 CBH  OBG  N
CONECT      OBG    1 CBF
CONECT      N      3 CBF  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CAV HBC1 HBC2
CONECT      CAV    4 CB   CAW HAV1 HAV2
CONECT      CAW    4 CAV  CAX HAW1 HAW2
CONECT      CAX    4 CAW  CAY HAX1 HAX2
CONECT      CAY    4 CAX  CAZ HAY1 HAY2
CONECT      CAZ    3 CAY  OBE  NBA
CONECT      OBE    1 CAZ
CONECT      NBA    3 CAZ  OBB  HBA
CONECT      OBB    2 NBA  HBB
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAQ  HAR
CONECT      CAQ    4 NAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAL HAP1 HAP2
CONECT      CAL    3 CAP  CAM  CAG
CONECT      CAM    3 CAL  CAN  CAI
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CAK  HAO
CONECT      CAK    3 CAO  CAJ  HAK
CONECT      CAJ    3 CAK  CAI  HAJ
CONECT      CAI    3 CAM  CAJ  NAH
CONECT      NAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAL  NAH  CAF
CONECT      CAF    3 CAG  CAE  CAC
CONECT      CAE    3 CAF  CAD  HAE
CONECT      CAD    3 CAE  CAA  HAD
CONECT      CAA    3 CAD  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAF  CAB  HAC
CONECT     HBI1    1 CBI
CONECT     HBI2    1 CBI
CONECT     HBI3    1 CBI
CONECT      HBQ    1 NBQ
CONECT      HBS    1 CBS
CONECT      HBT    1 CBT
CONECT      HBM    1 CBM
CONECT     HBP1    1 CBP
CONECT     HBP2    1 CBP
CONECT     HBP3    1 CBP
CONECT     HBH1    1 CBH
CONECT     HBH2    1 CBH
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT      HBA    1 NBA
CONECT      HBB    1 OBB
CONECT      HAR    1 NAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAH    1 NAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
END   
HET    V5X             87
HETNAM     V5X (2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-METHYL-1H-INDOL-3-YL
HETNAM   2 V5X )ACETYL]AMINO}-N~1~-[2-(2-PHENYL-1H-INDOL-3-YL)ETHYL]OC
HETNAM   3 V5X TANEDIAMIDE
FORMUL      V5X    C36 H41 N5 O5

RESIDUE   V63     34
CONECT      C3     3 C2   C14  H3
CONECT      C11    3 C1   C7   H11
CONECT      C1     3 C11  C14  H1
CONECT      C13    4 C6   C12 H131 H132
CONECT      C5     3 C14  O15  O17
CONECT      C10    4 C4   C80 H101 H102
CONECT      C7     3 C11  C2   H7
CONECT      C8     4 C6   C80 H81C H82C
CONECT      C6     4 C13  C8   N    H6
CONECT      C2     3 C3   C7   H2
CONECT      C12    4 C13  C4  H121 H122
CONECT      C4     4 C10  C12  N    H4
CONECT      C14    3 C3   C1   C5
CONECT      C80    4 C10  C8   O17  H80
CONECT      O15    1 C5
CONECT      N      3 C6   C4   H
CONECT      O17    2 C5   C80
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H      1 N
CONECT      H6     1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H80    1 C80
END   
HET    V63             34
HETNAM     V63 [(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
FORMUL      V63    C14 H17 N1 O2

RESIDUE   V65     57
CONECT      C1     3 N2   C4   OXT
CONECT      N2     3 C1  H21N H22N
CONECT      C4     3 C1   N5   N9
CONECT      N5     2 C4   C6
CONECT      C6     3 N5   N10  N7
CONECT      N10    3 C6   C14  C12
CONECT      C14    4 N10  C15  C19  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C14  C18 H191 H192
CONECT      C12    4 N10  C22 H121 H122
CONECT      C22    3 C12  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  CL   C26
CONECT      CL     1 C25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N29  N9
CONECT      N29    3 C8   C30  C34
CONECT      C30    4 N29  C31 H301 H302
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  C34 H331 H332
CONECT      C34    4 N29  C33 H341 H342
CONECT      N9     2 C4   C8
CONECT      OXT    1 C1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H23    1 C23
CONECT      H27    1 C27
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    V65             57
HETNAM     V65 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-
HETNAM   2 V65 1,3,5-triazine-2-carboxamide
FORMUL      V65    C21 H27 Cl1 N6 O2

RESIDUE   V6F     27
CONECT      O01    2 C02  H01
CONECT      C02    4 O01  C03  C13  H02
CONECT      C03    4 C02  C04 H031 H032
CONECT      C04    4 C03  C05  N09  H04
CONECT      C05    3 C04  N06  O08
CONECT      N06    3 C05  C07  H06
CONECT      C07    4 N06 H071 H072 H073
CONECT      O08    1 C05
CONECT      N09    3 C04  C10  C13
CONECT      C10    3 N09  C11  O12
CONECT      C11    4 C10 H111 H112 H113
CONECT      O12    1 C10
CONECT      C13    4 C02  N09 H131 H132
CONECT      H01    1 O01
CONECT      H02    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H04    1 C04
CONECT      H06    1 N06
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H073    1 C07
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    V6F             27
HETNAM     V6F (4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide
FORMUL      V6F    C8 H14 N2 O3

RESIDUE   V7H     65
CONECT      C35    3 C34  C36  H35
CONECT      C25    3 C24  C26  H25
CONECT      C34    3 C35  C33  H34
CONECT      C36    3 C35  C37  H36
CONECT      C24    3 C25  C23  H24
CONECT      C26    3 C25  C27  H26
CONECT      C33    3 C34  C32  H33
CONECT      C37    3 C36  C32  H37
CONECT      C23    3 C24  C22  H23
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C27    3 C26  C22  C28
CONECT      C6     3 C1   C5   C7
CONECT      C32    3 C33  C37  C31
CONECT      C22    3 C23  C27  C21
CONECT      C1     3 C2   C6   C19
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C6   C4   O10
CONECT      C28    3 C27  N30  O29
CONECT      C7     3 C6   O9   O8
CONECT      C16    3 C15  O18  O17
CONECT      C11    4 C12  O10 H111 H112
CONECT      C12    4 C11  C14  O13  H12
CONECT      C31    4 C32  N30 H311 H312
CONECT      C21    4 C22  N20 H211 H212
CONECT      C19    4 C1   N20 H191 H192
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C12  C15 H141 H142
CONECT      N30    3 C28  C31  H30
CONECT      N20    3 C21  C19  H20
CONECT      O9     2 C7   H9
CONECT      O18    1 C16
CONECT      O29    1 C28
CONECT      O8     1 C7
CONECT      O17    2 C16  H17
CONECT      O10    2 C5   C11
CONECT      O13    2 C4   C12
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H33    1 C33
CONECT      H37    1 C37
CONECT      H23    1 C23
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H30    1 N30
CONECT      H9     1 O9
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 O17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 N20
END   
HET    V7H             65
HETNAM     V7H (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)ca
HETNAM   2 V7H rbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benz
HETNAM   3 V7H odioxine-5-carboxylic acid
FORMUL      V7H    C28 H28 N2 O7

RESIDUE   V7O     26
CONECT      V1     4 O1   O2   O3   O4
CONECT      V2     3 O4   O5   O6
CONECT      V3     4 O4   O7   O8   O9
CONECT      V4     4 O9   O10  O11  O12
CONECT      V5     3 O12  O13  O14
CONECT      V6     3 O14  O15  O16
CONECT      V7     4 O14  O17  O18  O19
CONECT      O1     1 V1
CONECT      O2     1 V1
CONECT      O3     1 V1
CONECT      O4     3 V1   V2   V3
CONECT      O5     1 V2
CONECT      O6     1 V2
CONECT      O7     1 V3
CONECT      O8     1 V3
CONECT      O9     2 V3   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
CONECT      O12    2 V4   V5
CONECT      O13    1 V5
CONECT      O14    3 V5   V6   V7
CONECT      O15    1 V6
CONECT      O16    1 V6
CONECT      O17    1 V7
CONECT      O18    1 V7
CONECT      O19    1 V7
END   
HET    V7O             26
HETNAM     V7O META VANADATE
FORMUL      V7O    O19 V7

RESIDUE   V8W     20
CONECT      N7     3 C3   C6   H2
CONECT      C3     4 N7   C1   C4   H3
CONECT      C1     4 C3   N2   OXT  H1C
CONECT      N2     3 C1  H21N H22N
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 N7   C5  H61C H62C
CONECT      OXT    2 C1  HOXT
CONECT      H3     1 C3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     HOXT    1 OXT
CONECT      H1C    1 C1
CONECT      H2     1 N7
END   
HET    V8W             20
HETNAM     V8W (R)-azanyl-[(2S)-pyrrolidin-2-yl]methanol
FORMUL      V8W    C5 H12 N2 O1

RESIDUE    VA     60
CONECT      O21    1 C20
CONECT      C20    3 O21  C22  O19
CONECT      C22    4 C20 H221 H222 H223
CONECT      O19    2 C20  C1
CONECT      C1     4 O19  C2  H11A H12A
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    VA              60
HETNAM     VA  (Z)-OCTADEC-11-ENYL ACETATE
FORMUL      VA     C20 H38 O2

RESIDUE   VA1     28
CONECT      O24    1 C23
CONECT      C23    3 O24  N22  H23
CONECT      N22    3 C23  C17  C12
CONECT      C17    3 N22  O18  H17
CONECT      O18    1 C17
CONECT      C12    4 N22  C14 H121 H122
CONECT      C14    3 C12  C13  C15
CONECT      C13    3 C14  C10  H13
CONECT      C10    3 C13  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C10  C16  S19
CONECT      S19    2 C11  C8
CONECT      C8     3 C9   S19  B7
CONECT      B7     3 C8   O20  O21
CONECT      O20    2 B7  HO20
CONECT      O21    2 B7  HO21
CONECT      H23    1 C23
CONECT      H17    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO20    1 O20
CONECT     HO21    1 O21
END   
HET    VA1             28
HETSYN     VA1 5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID
HETNAM     VA1 {5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC AC
HETNAM   2 VA1 ID
FORMUL      VA1    C11 H10 B1 N1 O4 S1

RESIDUE   VA3     11
CONECT      V1     3 O0   O3   O9
CONECT      O0     1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     3 O6   O7   O8
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      O9     1 V1
CONECT      O8     1 V3
END   
HET    VA3             11
HETNAM     VA3 TRIVANADATE
FORMUL      VA3    O8 V3 1-

RESIDUE   VAA     54
CONECT      N      3 CA   HN2  H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    N3S
CONECT      O      1 C
CONECT      S      4 O1S  O2S  N3S  N5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      N3S    3 C    S   HNS3
CONECT      N5'    3 S    C5' HN'5
CONECT      C5'    4 N5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6   H61  H62
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HT'3
CONECT      HN2    1 N
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNS3    1 N3S
CONECT     HN'5    1 N5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     HO'2    1 O2'
CONECT      H3'    1 C3'
CONECT     HT'3    1 O3'
END   
HET    VAA             54
HETNAM     VAA N-[VALINYL]-N'-[ADENOSYL]-DIAMINOSUFONE
FORMUL      VAA    C15 H24 N8 O6 S1

RESIDUE   VAB     35
CONECT      C8     3 C9   C7   H8
CONECT      C9     3 C8   C10  H9
CONECT      C11    3 C10  C12  H11
CONECT      C7     3 C8   C12  N6
CONECT      C10    3 C9   C11  N14
CONECT      C12    3 C11  C7   S13
CONECT      C5     3 N6   S13  S4
CONECT      C1     3 C2  H11C H12C
CONECT      C2     3 C1   C3   H2
CONECT      C15    3 C17  N14  O16
CONECT      C19    3 C18  O20  O21
CONECT      C3     4 C2   S4  H31C H32C
CONECT      C17    4 C15  C18 H171 H172
CONECT      C18    4 C19  C17 H181 H182
CONECT      N6     2 C7   C5
CONECT      N14    3 C10  C15  H14
CONECT      O16    1 C15
CONECT      O20    1 C19
CONECT      O21    2 C19  H21
CONECT      S13    2 C12  C5
CONECT      S4     2 C5   C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 N14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H21    1 O21
END   
HET    VAB             35
HETNAM     VAB 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6
HETNAM   2 VAB -yl]amino}butanoic acid
FORMUL      VAB    C14 H14 N2 O3 S2

RESIDUE   VAC     88
CONECT      C1     4 O2   C3   C4   H1
CONECT      O2     2 C1   HO2
CONECT      C3     4 C1   C9   H31  H32
CONECT      C4     4 C1   C6   H41  H42
CONECT      C6     4 C4   C12  C13  H6
CONECT      C9     4 C3   C30  C31  H9
CONECT      C12    4 C6   C16 H121 H122
CONECT      C13    3 C6   O15  N19
CONECT      O15    1 C13
CONECT      C16    3 C12  C55  C59
CONECT      N19    3 C13  C20 HN19
CONECT      C20    4 N19  C21  C23  H20
CONECT      C21    4 C20  O22  C26  H21
CONECT      O22    2 C21 HO22
CONECT      C23    3 C20  C25  C40
CONECT      C25    3 C23  C26  C37
CONECT      C26    4 C21  C25 H261 H262
CONECT      C30    3 C9   O36  N86
CONECT      C31    4 C9   C33 H311 H312
CONECT      C33    3 C31  C45  C49
CONECT      O36    1 C30
CONECT      C37    3 C25  C38  H37
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C23  C39  H40
CONECT      C45    3 C33  C46  H45
CONECT      C46    3 C45  C47  H46
CONECT      C47    3 C46  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    3 C33  C48  H49
CONECT      C55    3 C16  C56  H55
CONECT      C56    3 C55  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C16  C58  H59
CONECT      C68    4 C69  C76 H681 H682
CONECT      C69    4 C68  O70  C71  H69
CONECT      O70    2 C69 HO70
CONECT      C71    4 C69  C73  N86  H71
CONECT      C73    3 C71  C76  C77
CONECT      C76    3 C68  C73  C80
CONECT      C77    3 C73  C78  H77
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    3 C76  C79  H80
CONECT      N86    3 C30  C71 HN86
CONECT      H1     1 C1
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H45    1 C45
CONECT      H46    1 C46
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT      H55    1 C55
CONECT      H56    1 C56
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT      H69    1 C69
CONECT     HO70    1 O70
CONECT      H71    1 C71
CONECT      H77    1 C77
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT      H80    1 C80
CONECT     HN86    1 N86
END   
HET    VAC             88
HETNAM     VAC N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DIPHENYLMETHYL-4-HYDR
HETNAM   2 VAC OXY-1,7-HEPTANDIAMIDE
FORMUL      VAC    C39 H42 N2 O5

RESIDUE   VAD     18
CONECT      CA     4 CB   C    OE   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      OE     2 CA   HOE
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
CONECT      HOE    1 OE
END   
HET    VAD             18
HETNAM     VAD DEAMINOHYDROXYVALINE
FORMUL      VAD    C5 H10 O3

RESIDUE   VAE     34
CONECT      C      3 C1   OA   OB
CONECT      C'     3 C7   OA'  OB'
CONECT      C1     3 C    C2   C6
CONECT      C2     3 C1   O2   C3
CONECT      O2     2 C2   HO2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C'   O3   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      OA     2 C    HOA
CONECT      OB     1 C
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      OA'    2 C'  HOA'
CONECT      OB'    1 C'
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      HOA    1 OA
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HOA'    1 OA'
END   
HET    VAE             34
HETNAM     VAE 3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic
HETNAM   2 VAE  acid
FORMUL      VAE    C16 H12 O6

RESIDUE   VAF     21
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CF   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CF     3 CA   CJ   O
CONECT      CJ     4 CF   HJ1  HJ2  HJ3
CONECT      O      1 CF
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HJ1    1 CJ
CONECT      HJ2    1 CJ
CONECT      HJ3    1 CJ
END   
HET    VAF             21
HETNAM     VAF METHYLVALINE
FORMUL      VAF    C6 H13 N1 O1

RESIDUE   VAH     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG2  OG1  HB
CONECT      CD1    4 CG2 HD11 HD12 HD13
CONECT      CG2    4 CB   CD1 HG21 HG22
CONECT      OG1    2 CB  HOG1
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HOG1    1 OG1
CONECT      HXT    1 OXT
END   
HET    VAH             20
HETSYN     VAH L-3-Hydroxynorvaline
HETNAM     VAH (3R)-3-hydroxy-L-norvaline
FORMUL      VAH    C5 H11 N1 O3

RESIDUE   VAI     21
CONECT      C      4 O    CA   H1   OXT
CONECT      N      3 CA   H    H2
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      H1     1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    VAI             21
HETNAM     VAI (2S)-2-amino-3-methylbutane-1,1-diol
FORMUL      VAI    C5 H13 N1 O2

RESIDUE   VAK     50
CONECT      C1     3 C2   C21  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C16  O19
CONECT      C5     3 C16  C17  O20
CONECT      C6     3 C17  C20  O21
CONECT      C7     4 C8   C20  O22  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  C13  O23
CONECT      C10    4 C9   C14  C19  H10
CONECT      C11    3 C18  C19  H11
CONECT      C12    3 C18  O18  C21
CONECT      C13    4 C9   C22  H13 H13A
CONECT      C14    3 C10  O16  O17
CONECT      C15    4 O16  H15 H15A H15B
CONECT      C16    3 C4   C5   C21
CONECT      O16    2 C14  C15
CONECT      C17    3 C5   C6   C18
CONECT      O17    1 C14
CONECT      C18    3 C11  C12  C17
CONECT      O18    1 C12
CONECT      C19    3 C10  C11  C20
CONECT      O19    2 C4  HO19
CONECT      C20    3 C6   C7   C19
CONECT      O20    1 C5
CONECT      C21    3 C1   C12  C16
CONECT      O21    2 C6  HO21
CONECT      C22    4 C13  H22 H22A H22B
CONECT      O22    2 C7  HO22
CONECT      O23    2 C9  HO23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HO19    1 O19
CONECT     HO21    1 O21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT     HO22    1 O22
CONECT     HO23    1 O23
END   
HET    VAK             50
HETSYN     VAK Aklavinone
HETNAM     VAK methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dio
HETNAM   2 VAK xo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
FORMUL      VAK    C22 H20 O8

RESIDUE   VAL     19
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HXT    1 OXT
END   
HET    VAL             19
HETNAM     VAL VALINE
FORMUL      VAL    C5 H11 N1 O2

RESIDUE   VAM     48
CONECT      O10    2 C12  H10
CONECT      C12    4 O10  C11 H121 H122
CONECT      C11    4 C12  O11  C10  H11
CONECT      O11    2 C11  C7
CONECT      C7     4 O11  O7   C8   H7
CONECT      O7     2 C7   CM
CONECT      CM     4 O7  HMC1 HMC2 HMC3
CONECT      C10    4 C11  O9   C9   HA
CONECT      O9     2 C10  C70
CONECT      C9     4 C10  C8   O1   H9
CONECT      C8     4 C7   C9   O8   H8
CONECT      O8     2 C8   HB
CONECT      O1     2 C9   H1
CONECT      O6     2 C5   H6
CONECT      C2     4 O2   C3  H2C1 H2C2
CONECT      O2     2 C2   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C70
CONECT      C4     4 C3   C5   S10  H4
CONECT      C5     4 O6   C4   C6   H5
CONECT      C6     4 C5   C70  O5   HD
CONECT      C70    4 O9   O3   C6   H70
CONECT      O5     2 C6   HE
CONECT      S10    2 C4   HC
CONECT      H10    1 O10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H11    1 C11
CONECT      HA     1 C10
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H9     1 C9
CONECT      H70    1 C70
CONECT      H1     1 O1
CONECT      HB     1 O8
CONECT      H6     1 O6
CONECT      H5     1 C5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H2     1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HC     1 S10
CONECT      HD     1 C6
CONECT      HE     1 O5
END   
HET    VAM             48
HETNAM     VAM METHYL 4-O-(4-THIO-BETA-D-GLUCOPYRANOSYL)-BETA-D-GLUCOP
HETNAM   2 VAM YRANOSIDE
FORMUL      VAM    C13 H24 O10 S1

RESIDUE   VAP     36
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O13
CONECT      C5     3 C4   C6   O14
CONECT      C6     3 C1   C5   O15
CONECT      C7     3 C2   C8   C16
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C3   C9   C12
CONECT      O11    1 C9
CONECT      C12    4 N10  H12 H12A H12B
CONECT      O13    2 C4   C19
CONECT      O14    2 C5   C18
CONECT      O15    2 C6   C17
CONECT      C16    4 C7   H16 H16A H16B
CONECT      C17    4 O15  H17 H17A H17B
CONECT      C18    4 O14  H18 H18A H18B
CONECT      C19    4 O13  H19 H19A H19B
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
END   
HET    VAP             36
HETNAM     VAP 6,7,8-trimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      VAP    C14 H17 N1 O4

RESIDUE   VAR     33
CONECT      O1     2 C1   HO1
CONECT      C1     3 O1   C2   C10
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N1   H3
CONECT      N1     2 C3   C4
CONECT      C4     3 N1   N2   C10
CONECT      N2     3 C4   C5   C8
CONECT      C5     3 N2   N3   N4
CONECT      N3     3 C5   HN3 HN3A
CONECT      N4     2 C5   C6
CONECT      C6     3 N4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 N2   C7   C9
CONECT      C9     3 C8   C10  C11
CONECT      C10    3 C1   C4   C9
CONECT      C11    3 C9   C14  N5
CONECT      C14    3 C11  C13  H14
CONECT      C13    3 C14  N7   H13
CONECT      N7     2 C13  C12
CONECT      C12    3 N7   N5   N6
CONECT      N5     2 C11  C12
CONECT      N6     3 C12  HN6 HN6A
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
END   
HET    VAR             33
HETNAM     VAR 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrro
HETNAM   2 VAR lo[1,2-c]pyrimidin-4-ol
FORMUL      VAR    C14 H11 N7 O1

RESIDUE   VAS     48
CONECT      C      3 O    C11  OXT
CONECT      N      3 C2   H    H2
CONECT      O      1 C
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 N    C1   C3   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   C9   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C4   C8   H9   H9A
CONECT      C10    4 C1   C11  H10 H10A
CONECT      C11    4 C    C10  C12  H11
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  H14 H14A H14B
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      HXT    1 OXT
END   
HET    VAS             48
HETNAM     VAS (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylet
HETNAM   2 VAS hyl)hexanoic acid
FORMUL      VAS    C15 H29 N1 O3

RESIDUE   VAW     74
CONECT      CBD    3 CAM  CBC  CBB
CONECT      CAM    3 CBD  CAK  HAM
CONECT      CAK    3 CAM  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CBC  HAL
CONECT      CBC    3 CBD  CAL  NAU
CONECT      NAU    3 CBC  CAN  HAU
CONECT      CAN    3 NAU  CBB  HAN
CONECT      CBB    3 CBD  CAN  CAR
CONECT      CAR    4 CBB  CAP HAR1 HAR2
CONECT      CAP    4 CAR  NAT HAP1 HAP2
CONECT      NAT    3 CAP  CAQ  HAT
CONECT      CAQ    4 NAT  CAS HAQ1 HAQ2
CONECT      CAS    4 CAQ  CBJ HAS1 HAS2
CONECT      CBJ    4 CAS  CBH  CBA  HBJ
CONECT      CBH    4 CBJ  CAH  CBK  HBH
CONECT      CAH    3 CBH  CAA  HAH
CONECT      CAA    3 CAH HAA1 HAA2
CONECT      CBA    3 CBJ  CAZ  CAI
CONECT      CAZ    3 CBA  OAC  OAV
CONECT      OAC    1 CAZ
CONECT      OAV    2 CAZ  CAB
CONECT      CAB    4 OAV HAB1 HAB2 HAB3
CONECT      CAI    3 CBA  OAW  HAI
CONECT      OAW    2 CAI  CBK
CONECT      CBK    4 CBH  OAW  O1   HBK
CONECT      O1     2 CBK  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C1   C3   O2   H2
CONECT      O2     2 C2   HC
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAU    1 NAU
CONECT      HAN    1 CAN
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAT    1 NAT
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBJ    1 CBJ
CONECT      HBH    1 CBH
CONECT      HAH    1 CAH
CONECT      HBK    1 CBK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAI    1 CAI
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      HC     1 O2
END   
HET    VAW             74
HETSYN     VAW methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy
HETSYN   2 VAW )-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydr
HETSYN   3 VAW o-2H-pyran-5-carboxylate
HETNAM     VAW (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)eth
HETNAM   2 VAW yl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth
HETNAM   3 VAW yl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-
HETNAM   4 VAW pyran-5-carboxylate
FORMUL      VAW    C27 H36 N2 O9

RESIDUE   VAZ     48
CONECT      SAQ    2 CAY  CAA
CONECT      CAY    4 SAQ  OAJ  CAZ  HAY
CONECT      OAJ    2 CAY  HAJ
CONECT      CAZ    4 CAY  CAU  OAP  HAZ
CONECT      CAU    3 CAZ  OAI  OAE
CONECT      OAI    1 CAU
CONECT      OAE    2 CAU  HAE
CONECT      OAP    2 CAZ  CAV
CONECT      CAV    3 OAP  OAF  CAX
CONECT      OAF    1 CAV
CONECT      CAX    4 CAV  CAN  NAO  HAX
CONECT      CAN    4 CAX  SAR HAN1 HAN2
CONECT      SAR    3 CAN  OAG  HAR
CONECT      OAG    1 SAR
CONECT      NAO    3 CAX  CAS  HAO
CONECT      CAS    3 NAO  OAC  CAL
CONECT      OAC    1 CAS
CONECT      CAL    4 CAS  CAK HAL1 HAL2
CONECT      CAK    4 CAL  CB  HAK1 HAK2
CONECT      CB     4 CAK  CA  HBC1 HBC2
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    1 C
CONECT      O      2 C    H
CONECT      N      3 CA   HN1  HN2
CONECT      CAA    4 SAQ HAA1 HAA2 HAA3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 OAJ
CONECT      HAZ    1 CAZ
CONECT      HAE    1 OAE
CONECT      HAX    1 CAX
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAO    1 NAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HBC1    1 CB
CONECT     HBC2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H      1 O
CONECT      HAY    1 CAY
CONECT      HAR    1 SAR
END   
HET    VAZ             48
HETSYN     VAZ (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(me
HETSYN   2 VAZ thylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)
HETSYN   3 VAZ -6-oxohexanoic acid
HETNAM     VAZ N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsul
HETNAM   2 VAZ fanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-
HETNAM   3 VAZ 6-oxo-L-lysine
FORMUL      VAZ    C13 H22 N2 O9 S2

RESIDUE   VB1     46
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      CAV    4 N29  C31  C33  HAV
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  H17
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 CAV  C13  H29
CONECT      C31    3 CAV  O42  O43
CONECT      C32    4 C33 H321 H322 H323
CONECT      C33    4 CAV  C32 H331 H332
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HAV    1 CAV
CONECT      H29    1 N29
CONECT      H43    1 O43
CONECT      H12    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H11    1 N11
CONECT      H17    1 S17
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 O19
END   
HET    VB1             46
HETNAM     VB1 N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sul
HETNAM   2 VB1 fanylmethyl)ethyl]-6-oxo-L-lysine
FORMUL      VB1    C13 H23 N3 O6 S1

RESIDUE   VBN     90
CONECT      C      3 O    CA   NBY
CONECT      N      2 CA   CBJ
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CAB    4 CBU  HAB HABA HABB
CONECT      OAC    1 CBG
CONECT      OAD    1 CBH
CONECT      OAF    2 CBK HOAF
CONECT      OAG    2 CBL HOAG
CONECT      OAH    2 CBM HOAH
CONECT      OAI    2 CBN HOAI
CONECT      OAJ    2 CBO HOAJ
CONECT      OAK    2 CBP HOAK
CONECT      CAL    3 CAO  CAR  HAL
CONECT      CAM    3 CAP  CAS  HAM
CONECT      CAN    3 CAQ  CAT  HAN
CONECT      CAO    3 CAL  CBK  HAO
CONECT      CAP    3 CAM  CBL  HAP
CONECT      CAQ    3 CAN  CBM  HAQ
CONECT      CAR    3 CAL  CBQ  HAR
CONECT      CAS    3 CAM  CBR  HAS
CONECT      CAT    3 CAN  CBS  HAT
CONECT      CAU    4 CAW  CAY  HAU HAUA
CONECT      CAV    4 CAX  CAZ  HAV HAVA
CONECT      CAW    4 CAU  NBB  HAW HAWA
CONECT      CAX    4 CAV  NBC  HAX HAXA
CONECT      CAY    4 CAU  NBY  HAY HAYA
CONECT      CAZ    4 CAV  NBY  HAZ HAZA
CONECT      NBB    3 CAW  CBG HNBB
CONECT      NBC    3 CAX  CBH HNBC
CONECT      NBD    2 CBW  CBX
CONECT      OBF    2 CBU  CBW
CONECT      CBG    3 OAC  NBB  CBQ
CONECT      CBH    3 OAD  NBC  CBX
CONECT      CBJ    3 N    CBR  OG1
CONECT      CBK    3 OAF  CAO  CBN
CONECT      CBL    3 OAG  CAP  CBO
CONECT      CBM    3 OAH  CAQ  CBP
CONECT      CBN    3 OAI  CBK  CBQ
CONECT      CBO    3 OAJ  CBL  CBR
CONECT      CBP    3 OAK  CBM  CBS
CONECT      CBQ    3 CAR  CBG  CBN
CONECT      CBR    3 CAS  CBJ  CBO
CONECT      CBS    3 CAT  CBP  CBW
CONECT      CBU    4 CAB  OBF  CBX  HBU
CONECT      CBW    3 NBD  OBF  CBS
CONECT      CBX    4 NBD  CBH  CBU  HBX
CONECT      NBY    3 C    CAY  CAZ
CONECT      OG1    2 CB   CBJ
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT     HOAK    1 OAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBB    1 NBB
CONECT     HNBC    1 NBC
CONECT      HBU    1 CBU
CONECT      HBX    1 CBX
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
END   
HET    VBN             90
HETSYN     VBN vibriobactin
HETNAM     VBN (4S,5R)-N-{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,
HETNAM   2 VBN 3-dihydroxyphenyl)-N-[3-({[(4S,5R)-2-(2,3-dihydroxyphen
HETNAM   3 VBN yl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino
HETNAM   4 VBN )propyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
FORMUL      VBN    C35 H39 N5 O11

RESIDUE   VBP     39
CONECT      C10    4 C11  N09  H10 H10A
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C14  O18  O19
CONECT      C20    3 N04  N09  O21
CONECT      C22    3 C02  O23  O24
CONECT      N01    3 C02 HN01 HN0A
CONECT      C02    4 C22  N01  C03  H02
CONECT      C03    4 C02  N04  H03 H03A
CONECT      N04    3 C20  C03  C05
CONECT      C05    3 N04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  O08  N09
CONECT      O08    1 C07
CONECT      N09    3 C10  C20  C07
CONECT      O18    2 C17 HO18
CONECT      O19    1 C17
CONECT      O21    1 C20
CONECT      O23    2 C22 HO23
CONECT      O24    1 C22
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HO18    1 O18
CONECT     HO23    1 O23
END   
HET    VBP             39
HETSYN     VBP (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrim
HETSYN   2 VBP idine-2,4-dione
HETNAM     VBP 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihyd
HETNAM   2 VBP ropyrimidin-1(2H)-yl}methyl)benzoic acid
FORMUL      VBP    C15 H15 N3 O6

RESIDUE   VBZ     41
CONECT      O2     2 C2   H2
CONECT      C2     4 O2   C3   C1   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   C8
CONECT      O4     2 C4   H4
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C7     4 C5   C1  H7C1 H7C2
CONECT      C8     4 C4   N1  H8C1 H8C2
CONECT      N1     3 C8   C1   C9
CONECT      C1     4 C2   C7   N1   H1
CONECT      C9     4 N1   C10 H9C1 H9C2
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT      HB     1 O3
CONECT      H4     1 O4
CONECT      H5     1 C5
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 O6
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    VBZ             41
HETNAM     VBZ (1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo
HETNAM   2 VBZ [2.2.2]octane-4,7,8-triol
FORMUL      VBZ    C15 H21 N1 O4

RESIDUE   VC3     21
CONECT      N1     3 C5   O7   O8
CONECT      N2     2 C3   N4
CONECT      C3     3 N2   C6   C9
CONECT      N4     3 N2   C10  H4
CONECT      C5     3 N1   C11  C12
CONECT      C6     3 C3   C10  H6
CONECT      O7     1 N1
CONECT      O8     1 N1
CONECT      C9     3 C3   C13  C14
CONECT      C10    3 N4   C6   H10
CONECT      C11    3 C5   C13  H11
CONECT      C12    3 C5   C14  H12
CONECT      C13    3 C9   C11  H13
CONECT      C14    3 C9   C12  H14
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    VC3             21
HETNAM     VC3 3-(4-nitrophenyl)-1H-pyrazole
FORMUL      VC3    C9 H7 N3 O2

RESIDUE   VCA     54
CONECT      O2     2 C1   HO2
CONECT      C1     3 O2   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 C5   C7   H61  H62
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    VCA             54
HETSYN     VCA (11E)-OCTADEC-11-ENOIC ACID
HETNAM     VCA VACCENIC ACID
FORMUL      VCA    C18 H34 O2

RESIDUE   VCE     31
CONECT      OA'    2 C'  HOA'
CONECT      OA     1 C
CONECT      OB'    1 C'
CONECT      OB     2 C    HOB
CONECT      O2     2 C2   HO2
CONECT      C8     3 C7   C9   H8
CONECT      C5     3 C4   C6   H5
CONECT      C4     3 C5   C3   H4
CONECT      C6     3 C5   C1   H6
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C11    4 C10  C9   H11 H11A
CONECT      O3     2 C7   C3
CONECT      C'     3 OA'  OB'  C7
CONECT      C      3 OA   OB   C1
CONECT      C7     3 C8   O3   C'
CONECT      C2     3 O2   C3   C1
CONECT      C3     3 C4   O3   C2
CONECT      C1     3 C6   C    C2
CONECT      C9     4 C8   C10  C11  H9
CONECT     HOA'    1 OA'
CONECT      HOB    1 OB
CONECT      HO2    1 O2
CONECT      H8     1 C8
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
END   
HET    VCE             31
HETNAM     VCE 3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybe
HETNAM   2 VCE nzoic acid
FORMUL      VCE    C13 H12 O6

RESIDUE   VD1     61
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C2   C4   H3
CONECT      C2     3 C3   C28  C1
CONECT      C28    3 C2  H281 H282
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C10  C6
CONECT      C10    4 C1   C5  H101 H102
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C18  C14  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C17    4 C13  C16  C20  H17
CONECT      C16    4 C15  C17 H161 H162
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    VD1             61
HETSYN     VD1 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNAC
HETSYN   2 VD1 ALCIFEROL; 2MBISP
HETNAM     VD1 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-Y
HETNAM   2 VD1 LIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL
FORMUL      VD1    C23 H36 O2

RESIDUE   VD2     76
CONECT      O3     2 C25  HO3
CONECT      C25    4 O3   C27  C26  C24
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    4 C22  C21  C17  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    4 C20  C16  C13  H17
CONECT      C16    4 C17  C15 H161 H162
CONECT      C13    4 C17  C18  C14  C12
CONECT      C18    4 C13 H181 H182 H183
CONECT      C14    4 C13  C15  C8   H14
CONECT      C15    4 C16  C14 H151 H152
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C8     3 C14  C9   C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1  H101 H102
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     4 C3   C28  C1   H2
CONECT      C28    4 C2  H281 H282 H283
CONECT      C1     4 C10  C2   O1   H1
CONECT      O1     2 C1   HO1
CONECT      HO3    1 O3
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H17    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
END   
HET    VD2             76
HETSYN     VD2 2-ALPHA-METHYL-19-NOR-1,25-DIHYDROXYVITAMIN D3; 2AM20R
HETNAM     VD2 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VD2 DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYL-CYCLOHEXANE-1
HETNAM   3 VD2 ,3-DIOL
FORMUL      VD2    C27 H46 O3

RESIDUE   VD3     72
CONECT      O      2 C3   HO
CONECT      C1     4 C2   C6   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O    C2   C4   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C7   C6
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C14
CONECT      C10    4 C9   C11 H101 H102
CONECT      C6     3 C1   C5   C19
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C9   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C6  H191 H192
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      HO     1 O
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    VD3             72
HETSYN     VD3 VITAMIN D3
HETNAM     VD3 (1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-MET
HETNAM   2 VD3 HYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDE
HETNAM   3 VD3 NE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL
FORMUL      VD3    C27 H44 O1

RESIDUE   VD4     72
CONECT      O3     2 C25  HO3
CONECT      C25    4 O3   C26  C27  C24
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      C24    4 C25  C23 H241 H242
CONECT      C23    4 C24  C22 H231 H232
CONECT      C22    4 C23  C20 H221 H222
CONECT      C20    3 C22  C21  C17
CONECT      C21    4 C20 H211 H212 H213
CONECT      C17    3 C20  C13  C16
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13 H181 H182 H183
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C8   H91  H92
CONECT      C16    4 C17  C15 H161 H162
CONECT      C15    4 C16  C14 H151 H152
CONECT      C14    4 C13  C15  C8   H14
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1  H101 H102
CONECT      C1     4 C10  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     3 C1   C3   C28
CONECT      C28    3 C2  H281 H282
CONECT      HO3    1 O3
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H14    1 C14
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    VD4             72
HETNAM     VD4 (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-
HETNAM   2 VD4 methylene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      VD4    C27 H42 O3

RESIDUE   VD5     72
CONECT      O2     2 C3   HO2
CONECT      C3     4 O2   C2   C4   H3
CONECT      C2     3 C3   C28  C1
CONECT      C28    3 C2  H281 H282
CONECT      C1     4 C2   O1   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C10    4 C1   C5  H101 H102
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C10  C4   C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C12  C14  C18  C17
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C13  C16  C20
CONECT      C20    3 C17  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C27  C26  O3
CONECT      C27    4 C25 H271 H272 H273
CONECT      C26    4 C25 H261 H262 H263
CONECT      O3     2 C25  HO3
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      HO3    1 O3
END   
HET    VD5             72
HETNAM     VD5 (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-
HETNAM   2 VD5 methylene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      VD5    C27 H42 O3

RESIDUE   VDA     80
CONECT      O2     2 C3   HO2
CONECT      C1     4 C2   C10  O1   H1
CONECT      C2     4 C1   C3   O4   H2
CONECT      C3     4 O2   C2   C4   H3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    4 C1   C5   H10 H10A
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C20    4 C17  C21  S22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      S22    2 C20  C23
CONECT      C23    4 S22  C25  H23 H23A
CONECT      C25    4 C23  O3   C26  C27
CONECT      O3     2 C25  HO3
CONECT      C26    4 C25  C29  H26 H26A
CONECT      C27    4 C25  C28  H27 H27A
CONECT      O1     2 C1   HO1
CONECT      O4     2 C2   C30
CONECT      C30    4 O4   C31  H30 H30A
CONECT      C31    4 C30  O5   H31 H31A
CONECT      O5     2 C31  HO5
CONECT      C29    4 C26  H29 H29A H29B
CONECT      C28    4 C27  H28 H28A H28B
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      HO3    1 O3
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HO1    1 O1
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HO5    1 O5
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
END   
HET    VDA             80
HETSYN     VDA (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en
HETSYN   2 VDA e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
HETNAM     VDA (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfa
HETNAM   2 VDA nyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-tr
HETNAM   3 VDA iene-1,3-diol
FORMUL      VDA    C28 H46 O5 S1

RESIDUE   VDB     80
CONECT      C29    4 C26  H29 H29A H29B
CONECT      C26    4 C29  C25  H26 H26A
CONECT      C25    4 C26  C27  O3   C23
CONECT      C27    4 C25  C28  H27 H27A
CONECT      C28    4 C27  H28 H28A H28B
CONECT      O3     2 C25  HO3
CONECT      C23    4 C25  S22  H23 H23A
CONECT      S22    2 C23  C20
CONECT      C20    4 S22  C21  C17  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    3 C20  C16  C13
CONECT      C16    3 C17  C15  H16
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  C8   H14
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C9   H11 H11A
CONECT      C9     4 C11  C8   H9   H9A
CONECT      C8     3 C14  C9   C7
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C10  C4
CONECT      C10    4 C5   C1   H10 H10A
CONECT      C1     4 C10  O1   C2   H1
CONECT      O1     2 C1   HO1
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   O2   C2   H3
CONECT      O2     2 C3   HO2
CONECT      C2     4 C1   C3   O4   H2
CONECT      O4     2 C2   C30
CONECT      C30    4 O4   C31  H30 H30A
CONECT      C31    4 C30  O5   H31 H31A
CONECT      O5     2 C31  HO5
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HO3    1 O3
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      HO5    1 O5
END   
HET    VDB             80
HETSYN     VDB (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-en
HETSYN   2 VDB e-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
HETNAM     VDB (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)su
HETNAM   2 VDB lfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16
HETNAM   3 VDB -triene-1,3-diol
FORMUL      VDB    C28 H46 O5 S1

RESIDUE   VDL     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  NG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      NG2    3 CB  HG21 HG22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HXT    1 OXT
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    VDL             18
HETSYN     VDL D-ERITHRO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VDL (2R,3R)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VDL    C4 H10 N2 O2

RESIDUE   VDM     48
CONECT      O7     2 C7   H7
CONECT      C7     4 O7   C5  H7C1 H7C2
CONECT      C5     3 C7   C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HA
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HB
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HC
CONECT      C1     4 C6   C2   N1'  H1
CONECT      N1'    3 C1   C1'  H1'
CONECT      C1'    4 N1'  C2'  C6'  HD
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HE
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C7'  C4'  H5'
CONECT      C7'    4 C5'  O7' H7'1 H7'2
CONECT      O7'    2 C7'  H7'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  HF
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3'  HG
CONECT      H7     1 O7
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 O4
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H2     1 C2
CONECT      HC     1 O2
CONECT      H1'    1 N1'
CONECT      HD     1 C1'
CONECT      H2'    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      HE     1 O2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H4'    1 C4'
CONECT      H7'    1 O7'
CONECT      HF     1 O4'
CONECT      HG     1 O3'
END   
HET    VDM             48
HETSYN     VDM VALIDOXYLAMINE
HETNAM     VDM (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,
HETNAM   2 VDM 3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOH
HETNAM   3 VDM EX-4-ENE-1,2,3-TRIOL
FORMUL      VDM    C14 H25 N1 O8

RESIDUE   VDN     66
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     4 C1   O3   H21  H22
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   S10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C4   C8   C21
CONECT      S10    4 C7   O11  O12  N14
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      C13    4 C20 H131 H132 H133
CONECT      N14    3 S10  C15  C19
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C20
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 N14  C18 H191 H192
CONECT      C20    4 C13  N17 H201 H202
CONECT      C21    3 C9   N22  N26
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  O27
CONECT      C24    3 C23  N25  C28
CONECT      N25    3 C24  N26  C30
CONECT      N26    3 C21  N25  H26
CONECT      O27    1 C23
CONECT      C28    3 C24  N29  C31
CONECT      N29    2 C28  C30
CONECT      C30    3 N25  N29  C32
CONECT      C31    4 C28 H311 H312 H313
CONECT      C32    4 C30  C33 H321 H322
CONECT      C33    4 C32  C34 H331 H332
CONECT      C34    4 C33 H341 H342 H343
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H26    1 N26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    VDN             66
HETSYN     VDN VARDENAFIL, LEVITRA
HETNAM     VDN 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-
HETNAM   2 VDN 5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE
FORMUL      VDN    C23 H32 N6 O4 S1

RESIDUE   VDO     53
CONECT      OAY    2 PBA  HAY
CONECT      PBA    4 OAY  OAZ  OAX  OAW
CONECT      OAZ    2 PBA  HAZ
CONECT      OAX    1 PBA
CONECT      OAW    2 PBA  CAG
CONECT      CAG    4 OAW  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAV  CAE  HAF
CONECT      CAV    4 CAF  CAA HAV1 HAV2
CONECT      CAE    4 CAF  OAU  CAC  HAE
CONECT      OAU    2 CAE  HAU
CONECT      CAC    4 CAE  OAP  CAB  HAC
CONECT      OAP    2 CAC  HAP
CONECT      CAB    4 CAC  OAO  CAA  HAB
CONECT      OAO    2 CAB  HAO
CONECT      CAA    4 CAV  CAB  NAN  HAA
CONECT      NAN    3 CAA  CAM  HAN
CONECT      CAM    4 NAN  CAL  CAJ  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAJ    4 CAM  OAT  CAI  HAJ
CONECT      OAT    2 CAJ  HAT
CONECT      CAI    4 CAJ  OAS  CAH  HAI
CONECT      OAS    2 CAI  HAS
CONECT      CAH    4 CAI  OAR  CAK  HAH
CONECT      OAR    2 CAH  HAR
CONECT      CAK    3 CAL  CAH  CAD
CONECT      CAD    4 CAK  OAQ HAD1 HAD2
CONECT      OAQ    2 CAD  HAQ
xxCONECT      HAY    1 OAY
xxCONECT      HAZ    1 OAZ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAF    1 CAF
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HAE    1 CAE
CONECT      HAA    1 CAA
CONECT      HAU    1 OAU
CONECT      HAC    1 CAC
CONECT      HAP    1 OAP
CONECT      HAB    1 CAB
CONECT      HAO    1 OAO
CONECT      HAN    1 NAN
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAT    1 OAT
CONECT      HAI    1 CAI
CONECT      HAS    1 OAS
CONECT      HAH    1 CAH
CONECT      HAR    1 OAR
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT      HAQ    1 OAQ
END   
HET    VDO             53
HETNAM     VDO [(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,
HETNAM   2 VDO 5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMIN
HETNAM   3 VDO O}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      VDO    C14 H26 N1 O11 P1

RESIDUE   VDX     74
CONECT      O2     2 C3   HO2
CONECT      O3     2 C25  HO3
CONECT      C1     4 C2   C10  O1   H11
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O2   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O1     2 C1   HO1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H11    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO1    1 O1
END   
HET    VDX             74
HETSYN     VDX 1,25 DIHYDROXY VITAMIN D3
HETNAM     VDX 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDX DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN
HETNAM   3 VDX E-1,3-DIOL
FORMUL      VDX    C27 H44 O3

RESIDUE   VDY     73
CONECT      O1     2 C3   HO1
CONECT      O2     2 C25  HO2
CONECT      C1     4 C2   C10  H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 O1   C2   C4   H31
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15 H141
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20 H171
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    3 C10 H191 H192
CONECT      C20    4 C17  C21  C22 H201
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 O2   C24  C26  C27
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    VDY             73
HETSYN     VDY 25-HYDROXYVITAMIN D3
HETNAM     VDY 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDY DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXAN
HETNAM   3 VDY OL
FORMUL      VDY    C27 H44 O2

RESIDUE   VDZ     74
CONECT      O1     2 C1   HO1
CONECT      C1     4 O1   C2   C10  H1
CONECT      C2     3 C1   C28  C3
CONECT      C28    3 C2  H281 H282
CONECT      C3     4 C2   O2   C4   H3
CONECT      O2     2 C3   HO2
CONECT      C4     4 C3   C5   H41  H42
CONECT      C10    4 C1   C5  H101 H102
CONECT      C5     3 C4   C10  C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H91  H92
CONECT      C11    4 C9   C12 H111 H112
CONECT      C14    4 C8   C13  C15  H14
CONECT      C13    4 C14  C12  C18  C17
CONECT      C12    4 C11  C13 H121 H122
CONECT      C18    4 C13 H181 H182 H183
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  H17
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    4 C20  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C27  O3
CONECT      C26    4 C25 H261 H262 H263
CONECT      C27    4 C25 H271 H272 H273
CONECT      O3     2 C25  HO3
CONECT      HO1    1 O1
CONECT      H1     1 C1
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H3     1 C3
CONECT      HO2    1 O2
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H14    1 C14
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      HO3    1 O3
END   
HET    VDZ             74
HETSYN     VDZ 2-METHYLENE-19-NOR-(20S)-1ALPHA,25-DIHYDROXY-VITAMIN D3
HETSYN   2 VDZ ; 2MD
HETNAM     VDZ 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHY
HETNAM   2 VDZ DRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXAN
HETNAM   3 VDZ E-1,3-DIOL
FORMUL      VDZ    C27 H44 O3

RESIDUE   VEA     74
CONECT      O2D    1 CGD
CONECT      CGD    3 O2D  O1D  CBD
CONECT      O1D    2 CGD HO1D
CONECT      CBD    4 CGD  CAD  HBD HBDA
CONECT      CAD    4 CBD  C3D  HAD HADA
CONECT      C3D    3 CAD  C2D  C4D
CONECT      C2D    3 C3D  C5D  C1D
CONECT      C5D    4 C2D  H5D H5DA H5DB
CONECT      C4D    3 C3D  CHA  N1
CONECT      CHA    3 C4D  C1A  HHA
CONECT      N1     3 C4D  C1D  FE
CONECT      C1D    3 C2D  N1   CHD
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 CHD  C3C  N3
CONECT      C3C    3 C4C  CAC  C2C
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC  HBC HBCA
CONECT      C2C    3 C3C  C5C  C1C
CONECT      C5C    4 C2C  H5C H5CA H5CB
CONECT      FE     4 N1   N2   N3   N4
CONECT      N2     3 FE   C1A  C4A
CONECT      C1A    3 CHA  N2   C2A
CONECT      N3     3 C4C  FE   C1C
CONECT      C1C    3 C2C  N3   O
CONECT      O      2 C1C  C4B
CONECT      C4B    3 O    C3B  N4
CONECT      C3B    3 C4B  CAB  C2B
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB  HBB HBBA
CONECT      C2B    3 C3B  C5B  C1B
CONECT      C5B    4 C2B  H5B H5BA H5BB
CONECT      N4     3 FE   C4B  C1B
CONECT      C1B    3 C2B  N4   CHB
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 N2   CHB  C3A
CONECT      C3A    3 C4A  C5A  C2A
CONECT      C5A    4 C3A  H5A H5AA H5AB
CONECT      C2A    3 C1A  C3A  CAA
CONECT      CAA    4 C2A  CBA  HAA HAAA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    2 CGA HO1A
CONECT      O2A    1 CGA
CONECT     HO1D    1 O1D
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      H5D    1 C5D
CONECT     H5DA    1 C5D
CONECT     H5DB    1 C5D
CONECT      HHA    1 CHA
CONECT      HHD    1 CHD
CONECT      HAC    1 CAC
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      H5C    1 C5C
CONECT     H5CA    1 C5C
CONECT     H5CB    1 C5C
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT     H5BB    1 C5B
CONECT      HHB    1 CHB
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HO1A    1 O1A
END   
HET    VEA             74
HETNAM     VEA 5-OXA-PROTOPORPHYRIN IX CONTAINING FE
FORMUL      VEA    C33 H31 Fe1 N4 O5 5+

RESIDUE   VEK     50
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  O29
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N28
CONECT      C05    4 C04  N06  H05 H05A
CONECT      N06    3 C05  C07  C27
CONECT      C07    4 N06  C08  H07 H07A
CONECT      C08    4 C07  N09  H08 H08A
CONECT      N09    3 C08  C10  C26
CONECT      C10    3 N09  C11  C25
CONECT      C11    3 C10  BR   C13
CONECT      BR     1 C11
CONECT      C13    3 C11  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  C25
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  N24
CONECT      C18    3 C17  C19  N22
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  N22  H21
CONECT      N22    3 C18  C21  C23
CONECT      C23    4 N22  H23 H23A H23B
CONECT      N24    3 C17  C25 HN24
CONECT      C25    3 C10  C15  N24
CONECT      C26    4 N09  C27  H26 H26A
CONECT      C27    4 N06  C26  H27 H27A
CONECT      N28    2 C04  O29
CONECT      O29    2 C02  N28
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT     HN24    1 N24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
END   
HET    VEK             50
HETNAM     VEK 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1
HETNAM   2 VEK ,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]
HETNAM   3 VEK pyridine
FORMUL      VEK    C19 H21 Br1 N8 O1

RESIDUE   VER     65
CONECT      FE     4 NA   NB   NC   ND
CONECT      NA     3 FE   C1A  C4A
CONECT      NB     3 FE   C1B  C4B
CONECT      NC     3 FE   C1C  C4C
CONECT      ND     3 FE   C4D  C1D
CONECT      C1A    3 NA   CHA  CMA
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  C4A  HHB
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   O    C2C
CONECT      O      2 C1C  C4B
CONECT      C4B    3 NB   O    C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C3A    3 C4A  CMA  C1
CONECT      CMA    3 C1A  C3A  HMA
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    2 CGD  H1D
CONECT      O2D    1 CGD
CONECT      C1     4 C3A  H11  H12  H13
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHD    1 CHD
CONECT      HMA    1 CMA
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H1D    1 O1D
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
END   
HET    VER             65
HETSYN     VER VERDOHEME
HETNAM     VER IRON-OCTAETHYLPORPHYRIN
FORMUL      VER    C30 H27 Fe1 N4 O3 1+

RESIDUE   VES     14
CONECT      N5     3 C4   C1   H2
CONECT      C4     4 N5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 N5   C2  H11C H12C
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H2     1 N5
END   
HET    VES             14
HETNAM     VES Pyrrolidine
FORMUL      VES    C4 H9 N1

RESIDUE   VET     38
CONECT      OP1    1 P
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP2    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C3'  C6'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C6'    4 C4'  C1'  H6' H6''
CONECT      C1'    4 C2'  C6'  N1   H1'
CONECT      N1     3 C1'  C2   C5
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     4 N1   C4   C6   O6
CONECT      C6     4 C5  H61C H62C H63C
CONECT      O6     2 C5   HO6
CONECT      OP3    2 P    H3P
xxCONECT      H2P    1 OP2
xxCONECT      H3P    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H6'    1 C6'
CONECT     H6''    1 C6'
CONECT      HA     1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      HO6    1 O6
END   
HET    VET             38
HETNAM     VET [(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DI
HETNAM   2 VET OXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHO
HETNAM   3 VET SPHATE
FORMUL      VET    C10 H17 N2 O8 P1

RESIDUE   VFB     19
CONECT      N1     3 CAD  CAG  HN1
CONECT      CAB    3 CAD  CAJ  HAB
CONECT      CAC    3 CAE  CAJ  HAC
CONECT      CAD    3 N1   CAB  CAK
CONECT      CAE    3 CAC  CAK  HAE
CONECT      CAF    3 NAH  NAI  HAF
CONECT      CAG    3 N1   NAH  NAL
CONECT      NAH    3 CAF  CAG HNAH
CONECT      NAI    2 CAF  NAL
CONECT      CAJ    3 CAB  CAC  HAJ
CONECT      CAK    3 CAD  CAE  NAL
CONECT      NAL    3 CAG  NAI  CAK
CONECT      HN1    1 N1
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAH    1 NAH
CONECT      HAJ    1 CAJ
END   
HET    VFB             19
HETNAM     VFB 3,4-dihydro[1,2,4]triazolo[1,5-a][3,1]benzimidazol-9-iu
HETNAM   2 VFB m
FORMUL      VFB    C8 H7 N4 1+

RESIDUE   VFC     52
CONECT      F32    1 C29
CONECT      C29    3 F32  C28  C27
CONECT      C28    3 C29  C26  H28
CONECT      C26    3 C28  C24  H26
CONECT      C24    3 C26  C25  C23
CONECT      C27    3 C29  C25  H27
CONECT      C25    3 C24  C27  N30
CONECT      N30    3 C25  C33  N31
CONECT      C33    4 N30 H331 H332 H333
CONECT      N31    2 N30  C23
CONECT      C23    3 C24  N31  C5
CONECT      C5     3 C23  N3   C6
CONECT      N3     2 C5   C1
CONECT      C6     3 C5   N4   H6
CONECT      N4     2 C6   C2
CONECT      C2     3 N4   N7   C1
CONECT      N7     3 C2   C8   H7
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C1   C10
CONECT      C1     3 N3   C2   C9
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C22  C14  H13
CONECT      C22    4 C13 H221 H222 H223
CONECT      C14    3 C13  O21  N15
CONECT      O21    1 C14
CONECT      N15    3 C14  C17  C16
CONECT      C17    4 N15  C18 H171 H172
CONECT      C18    4 C17  C16  C19  H18
CONECT      C16    4 N15  C18 H161 H162
CONECT      C19    2 C18  N20
CONECT      N20    1 C19
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
END   
HET    VFC             52
HETNAM     VFC N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan
HETNAM   2 VFC -2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo
HETNAM   3 VFC [2,3-b]pyrazine-7-carboxamide
FORMUL      VFC    C22 H19 F1 N8 O2

RESIDUE   VFV     64
CONECT      CAO    3 CAK  CBG  H1
CONECT      CAK    3 CAO  CBD  H2
CONECT      CBD    3 CAK  FAB  CAJ
CONECT      FAB    1 CBD
CONECT      CAJ    3 CBD  CAN  H3
CONECT      CAN    3 CAJ  CBG  H4
CONECT      CBG    3 CAO  CAN  CBJ
CONECT      CBJ    3 CBG  CAV  CAR
CONECT      CAV    3 CBJ  CBE  H5
CONECT      CBE    3 CAV  FAC  CBK
CONECT      FAC    1 CBE
CONECT      CAR    3 CBJ  CAS  H6
CONECT      CAS    3 CAR  CBK  H7
CONECT      CBK    3 CBE  CAS  CBN
CONECT      CBN    4 CBK  CAW  NBA  H8
CONECT      CAW    4 CBN  NBO  H9   H10
CONECT      NBO    3 CAW  CAT  CAU
CONECT      CAT    3 NBO  CAG  H11
CONECT      CAG    3 CAT  NAX  H12
CONECT      NAX    2 CAG  CAU
CONECT      CAU    3 NBO  NAX  H13
CONECT      NBA    3 CBN  CBC  H14
CONECT      CBC    3 NBA  OAA  CBF
CONECT      OAA    1 CBC
CONECT      CBF    3 CBC  CAM  CAL
CONECT      CAM    3 CBF  CAQ  H15
CONECT      CAQ    3 CAM  CBI  H16
CONECT      CAL    3 CBF  CAP  H17
CONECT      CAP    3 CAL  CBI  H18
CONECT      CBI    3 CAQ  CAP  CBM
CONECT      CBM    3 CBI  OBB  NAZ
CONECT      OBB    2 CBM  CBL
CONECT      NAZ    2 CBM  NAY
CONECT      NAY    2 NAZ  CBL
CONECT      CBL    3 OBB  NAY  CBH
CONECT      CBH    3 CBL  CAI  CAH
CONECT      CAI    3 CBH  CAF  H19
CONECT      CAF    3 CAI  CAD  H20
CONECT      CAD    3 CAF  CAE  H21
CONECT      CAE    3 CAD  CAH  H22
CONECT      CAH    3 CBH  CAE  H23
CONECT      H1     1 CAO
CONECT      H2     1 CAK
CONECT      H3     1 CAJ
CONECT      H4     1 CAN
CONECT      H5     1 CAV
CONECT      H6     1 CAR
CONECT      H7     1 CAS
CONECT      H8     1 CBN
CONECT      H9     1 CAW
CONECT      H10    1 CAW
CONECT      H11    1 CAT
CONECT      H12    1 CAG
CONECT      H13    1 CAU
CONECT      H14    1 NBA
CONECT      H15    1 CAM
CONECT      H16    1 CAQ
CONECT      H17    1 CAL
CONECT      H18    1 CAP
CONECT      H19    1 CAI
CONECT      H20    1 CAF
CONECT      H21    1 CAD
CONECT      H22    1 CAE
CONECT      H23    1 CAH
END   
HET    VFV             64
HETNAM     VFV N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1
HETNAM   2 VFV -yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
FORMUL      VFV    C32 H23 F2 N5 O2

RESIDUE   VG0     87
CONECT      C1     3 N2   O7   C8
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C6   O21  H4
CONECT      C5     4 C3   C14 H5C1 H5C2
CONECT      C6     4 C4   N20 H6C1 H6C2
CONECT      O7     1 C1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N46
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  N38
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C59  H20
CONECT      O21    2 C4   H21
CONECT      N38    3 C12  C39  H38
CONECT      C39    4 N38  C40 H391 H392
CONECT      C40    4 C39 H401 H402 H403
CONECT      N46    3 C10  C47  C50
CONECT      C47    4 N46  C48 H471 H472
CONECT      C48    4 C47  C49 H481 H482
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    3 N46  C49  O57
CONECT      O57    1 C50
CONECT      C59    4 N20  C61  C65  C69
CONECT      C61    4 C59 H611 H612 H613
CONECT      C65    4 C59 H651 H652 H653
CONECT      C69    4 C59  C70 H691 H692
CONECT      C70    4 C69  C73 H701 H702
CONECT      C73    4 C70  C76 H731 H732
CONECT      C76    4 C73  C79  C83  H76
CONECT      C79    4 C76 H791 H792 H793
CONECT      C83    4 C76 H831 H832 H833
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H21    1 O21
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H38    1 N38
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H613    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H653    1 C65
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H731    1 C73
CONECT     H732    1 C73
CONECT      H76    1 C76
CONECT     H791    1 C79
CONECT     H792    1 C79
CONECT     H793    1 C79
CONECT     H831    1 C83
CONECT     H832    1 C83
CONECT     H833    1 C83
END   
HET    VG0             87
HETNAM     VG0 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)
HETNAM   2 VG0 amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)be
HETNAM   3 VG0 nzamide
FORMUL      VG0    C32 H48 N4 O3

RESIDUE   VG1     33
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O1     2 C1   P
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   V
CONECT      P      4 O1   OP1  OP2  OP3
CONECT      OP1    2 P   HOP1
CONECT      OP2    2 P   HOP2
CONECT      OP3    1 P
CONECT      V      4 O6   OV1  OV2  OV3
CONECT      OV1    2 V    HTV
CONECT      OV2    1 V
CONECT      OV3    1 V
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP1    1 OP1
xxCONECT     HOP2    1 OP2
CONECT      HTV    1 OV1
END   
HET    VG1             33
HETNAM     VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
FORMUL      VG1    C6 H13 O12 P1 V1

RESIDUE   VG2     56
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      C7     3 N1   C8   C31
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   CL   C11
CONECT      CL     1 C9
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C11  N13  C31
CONECT      N13    3 C12  C14  H13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C14  C17  C30
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C20
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    3 C18  O21  C28
CONECT      O21    2 C20  C22
CONECT      C22    4 O21  C23 H221 H222
CONECT      C23    4 C22  N24 H231 H232
CONECT      N24    3 C23 H241 H242
CONECT      C28    3 C20  C29  C30
CONECT      C29    4 C28 H291 H292 H293
CONECT      C30    3 C16  C28  H30
CONECT      C31    3 C7   C12  H31
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT      H11    1 C11
CONECT      H13    1 N13
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 N24
CONECT     H242    1 N24
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VG2             56
HETNAM     VG2 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3
HETNAM   2 VG2 ,5-dimethylbenzamide
FORMUL      VG2    C22 H28 Cl1 N3 O2

RESIDUE   VG3     85
CONECT      C1     3 N2   O6   C7
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   O19  C21  H4
CONECT      C5     4 C3   C13 H5C1 H5C2
CONECT      O6     1 C1
CONECT      C7     3 C1   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  S23
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C5   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      O19    2 C4   H19
CONECT      C20    4 N22  C24  C38  H20
CONECT      C21    4 C4   N22 H211 H212
CONECT      N22    3 C20  C21  H22
CONECT      S23    4 C11  C60  O76  O77
CONECT      C24    4 C20 H241 H242 H243
CONECT      C38    3 C20  N39  O41
CONECT      N39    3 C38  C40  H39
CONECT      C40    4 N39  C43  C47  H40
CONECT      O41    1 C38
CONECT      C43    4 C40  C44 H431 H432
CONECT      C44    4 C43  C45 H441 H442
CONECT      C45    4 C44  C46 H451 H452
CONECT      C46    4 C45  C47 H461 H462
CONECT      C47    4 C40  C46 H471 H472
CONECT      C60    4 S23  C61 H601 H602
CONECT      C61    4 C60  C64 H611 H612
CONECT      C64    4 C61  C67 H641 H642
CONECT      C67    4 C64  C70 H671 H672
CONECT      C70    4 C67 H701 H702 H703
CONECT      O76    1 S23
CONECT      O77    1 S23
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H19    1 O19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H39    1 N39
CONECT      H40    1 C40
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H471    1 C47
CONECT     H472    1 C47
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H641    1 C64
CONECT     H642    1 C64
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H703    1 C70
END   
HET    VG3             85
HETNAM     VG3 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth
HETNAM   2 VG3 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl
HETNAM   3 VG3 )benzamide
FORMUL      VG3    C31 H45 N3 O5 S1

RESIDUE   VG4     86
CONECT      C1     3 C2   C6   N77
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O66
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C56  C60
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    3 C17  N19  O20
CONECT      N19    3 C18  C21  H19
CONECT      O20    1 C18
CONECT      C21    4 N19  C23  C27  H21
CONECT      C22    4 C17 H221 H222 H223
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C21  C26 H271 H272
CONECT      C56    3 C14  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C14  C59  H60
CONECT      O66    2 C5   C67
CONECT      C67    4 O66  C68 H671 H672
CONECT      C68    4 C67  C71 H681 H682
CONECT      C71    4 C68 H711 H712 H713
CONECT      N77    3 C1   C78  C81
CONECT      C78    3 N77  C79  H78
CONECT      C79    3 C78  C80  H79
CONECT      C80    4 C79  C81 H801 H802
CONECT      C81    3 N77  C80  O88
CONECT      O88    1 C81
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H56    1 C56
CONECT      H60    1 C60
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT     H801    1 C80
CONECT     H802    1 C80
END   
HET    VG4             86
HETNAM     VG4 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-meth
HETNAM   2 VG4 yl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihy
HETNAM   3 VG4 dro-1H-pyrrol-1-yl)-5-propoxybenzamide
FORMUL      VG4    C33 H44 N4 O5

RESIDUE   VG5     86
CONECT      C1     3 C2   C6   N77
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N1
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C56  C60
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C18  C22  H17
CONECT      C18    3 C17  N19  O20
CONECT      N19    3 C18  C21  H19
CONECT      O20    1 C18
CONECT      C21    4 N19  C23  C27  H21
CONECT      C22    4 C17 H221 H222 H223
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C21  C26 H271 H272
CONECT      C56    3 C14  C57  H56
CONECT      C57    3 C56  C58  H57
CONECT      C58    3 C57  C59  H58
CONECT      C59    3 C58  C60  H59
CONECT      C60    3 C14  C59  H60
CONECT      N1     3 C5   C67  H1
CONECT      C67    4 N1   C68 H671 H672
CONECT      C68    4 C67 H681 H682 H683
CONECT      N77    3 C1   C78  C81
CONECT      C78    4 N77  C79  H78  H7A
CONECT      C79    4 C78  C80  H79  H7B
CONECT      C80    4 C79  C81 H801 H802
CONECT      C81    3 N77  C80  O88
CONECT      O88    1 C81
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H1     1 N1
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H56    1 C56
CONECT      H60    1 C60
CONECT      H16    1 N16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H19    1 N19
CONECT      H21    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H57    1 C57
CONECT      H58    1 C58
CONECT      H59    1 C59
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H683    1 C68
CONECT      H78    1 C78
CONECT      H79    1 C79
CONECT     H801    1 C80
CONECT     H802    1 C80
CONECT      H7A    1 C78
CONECT      H7B    1 C79
END   
HET    VG5             86
HETNAM     VG5  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-met
HETNAM   2 VG5 hyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5
HETNAM   3 VG5 -(2-oxopyrrolidin-1-yl)benzamide
FORMUL      VG5    C32 H45 N5 O4

RESIDUE   VG6     76
CONECT      C1     3 C2   C6   N38
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N47
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C17  C21
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C59  H16
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      N38    3 C1   C39  H38
CONECT      C39    4 N38  C41 H391 H392
CONECT      C41    4 C39 H411 H412 H413
CONECT      N47    3 C5   C48  C51
CONECT      C48    3 N47  C49  O58
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 N47  C50 H511 H512
CONECT      O58    1 C48
CONECT      C59    4 N16  C61 H591 H592
CONECT      C61    3 C59  C64  C68
CONECT      C64    3 C61  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C66  C68  C73
CONECT      C68    3 C61  C67  H68
CONECT      C73    4 C67  F74  F75  F76
CONECT      F74    1 C73
CONECT      F75    1 C73
CONECT      F76    1 C73
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H38    1 N38
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H16    1 N16
CONECT     H591    1 C59
CONECT     H592    1 C59
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H64    1 C64
CONECT      H68    1 C68
CONECT      H65    1 C65
CONECT      H66    1 C66
END   
HET    VG6             76
HETNAM     VG6 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)be
HETNAM   2 VG6 nzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-
HETNAM   3 VG6 yl)benzamide
FORMUL      VG6    C31 H35 F3 N4 O3

RESIDUE   VG7     76
CONECT      C1     3 C2   C6   N38
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N47
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C17  C21
CONECT      C15    4 C12  N16 H151 H152
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C14  C20  H21
CONECT      N38    3 C1   C39  H38
CONECT      C39    4 N38  C41 H391 H392
CONECT      C41    4 C39 H411 H412 H413
CONECT      N47    3 C5   C48  C51
CONECT      C48    3 N47  C49  O58
CONECT      C49    4 C48  C50 H491 H492
CONECT      C50    4 C49  C51 H501 H502
CONECT      C51    4 N47  C50 H511 H512
CONECT      O58    1 C48
CONECT      N16    3 C15  C59  H16
CONECT      C59    4 N16  C61  C65  H59
CONECT      C61    4 C59  C62 H611 H612
CONECT      C62    4 C61  C63 H621 H622
CONECT      C63    4 C62  C64 H631 H632
CONECT      C64    4 C63  C65 H641 H642
CONECT      C65    4 C59  C64 H651 H652
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H38    1 N38
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H16    1 N16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT      H59    1 C59
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H651    1 C65
CONECT     H652    1 C65
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H631    1 C63
CONECT     H632    1 C63
CONECT     H641    1 C64
CONECT     H642    1 C64
END   
HET    VG7             76
HETNAM     VG7 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl
HETNAM   2 VG7 ]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
FORMUL      VG7    C29 H40 N4 O3

RESIDUE   VG8     76
CONECT      CBJ    4 CBL  NBI HBJ1 HBJ2
CONECT      CBL    4 CBJ  CBN HBL1 HBL2
CONECT      CBN    4 CBL  CBM HBN1 HBN2
CONECT      CBM    4 CBN  CBK HBM1 HBM2
CONECT      CBK    4 CBM  NBI HBK1 HBK2
CONECT      NBI    3 CBJ  CBK  CBH
CONECT      CBH    4 NBI  CBF  CBG  HBH
CONECT      CBF    4 CBH  CBD HBF1 HBF2
CONECT      CBD    4 CBF  NBC HBD1 HBD2
CONECT      CBG    4 CBH  CBE HBG1 HBG2
CONECT      CBE    4 CBG  NBC HBE1 HBE2
CONECT      NBC    3 CBD  CBE  CBB
CONECT      CBB    3 NBC  CAZ  CAY
CONECT      CAZ    3 CBB  CAO  HAZ
CONECT      CAO    3 CAZ  CAJ  HAO
CONECT      CAY    3 CBB  CAX  CAN
CONECT      CAX    4 CAY  NAU HAX1 HAX2
CONECT      NAU    3 CAX  CAT  CAM
CONECT      CAT    4 NAU HAT1 HAT2 HAT3
CONECT      CAM    3 NAU  OAI  CAN
CONECT      OAI    1 CAM
CONECT      CAN    3 CAY  CAM  CAJ
CONECT      CAJ    3 CAO  CAN  NAE
CONECT      NAE    3 CAJ  C4   HAE
CONECT      C4     3 NAE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   NAH
CONECT      NAH    3 C2   CAL  HAH
CONECT      CAL    3 NAH  CAP  CAQ
CONECT      CAP    3 CAL  CAV  HAP
CONECT      CAV    3 CAP  CBA  HAV
CONECT      CBA    3 CAV  CAW  HBA
CONECT      CAW    3 CBA  CAQ  HAW
CONECT      CAQ    3 CAL  CAW  OAR
CONECT      OAR    2 CAQ  CAS
CONECT      CAS    4 OAR HAS1 HAS2 HAS3
CONECT     HBJ1    1 CBJ
CONECT     HBJ2    1 CBJ
CONECT     HBL1    1 CBL
CONECT     HBL2    1 CBL
CONECT     HBN1    1 CBN
CONECT     HBN2    1 CBN
CONECT     HBM1    1 CBM
CONECT     HBM2    1 CBM
CONECT     HBK1    1 CBK
CONECT     HBK2    1 CBK
CONECT      HBH    1 CBH
CONECT     HBF1    1 CBF
CONECT     HBF2    1 CBF
CONECT     HBG1    1 CBG
CONECT     HBG2    1 CBG
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HAZ    1 CAZ
CONECT      HAO    1 CAO
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAE    1 NAE
CONECT      H6     1 C6
CONECT      HAH    1 NAH
CONECT      HAP    1 CAP
CONECT      HAV    1 CAV
CONECT      HBA    1 CBA
CONECT      HAW    1 CAW
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAS3    1 CAS
END   
HET    VG8             76
HETNAM     VG8 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyph
HETNAM   2 VG8 enyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1
HETNAM   3 VG8 H-isoindol-1-one
FORMUL      VG8    C30 H36 Cl1 N7 O2

RESIDUE   VG9     51
CONECT      N2     3 C2  H21N H22N
CONECT      C2     3 N2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C4A
CONECT      N4     3 C4  H41N H42N
CONECT      N1     2 C2   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      N8     2 C8A  C7
CONECT      C7     3 N8   C6   H7
CONECT      C6     3 C7   C5   C9
CONECT      C5     3 C6   C5A  C4A
CONECT      C5A    4 C5  H5A1 H5A2 H5A3
CONECT      C4A    3 C4   C8A  C5
CONECT      C9     4 C6   N10 H91C H92C
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  C16
CONECT      C12    3 C11  O2   C13
CONECT      O2     2 C12  C21
CONECT      C21    4 O2   C22 H211 H212
CONECT      C22    4 C21 H221 H222 H223
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O5
CONECT      C16    3 C11  C15  H16
CONECT      O5     2 C15  C51
CONECT      C51    4 O5   C52 H511 H512
CONECT      C52    4 C51 H521 H522 H523
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H7     1 C7
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      H10    1 N10
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H14    1 C14
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H521    1 C52
CONECT     H522    1 C52
CONECT     H523    1 C52
END   
HET    VG9             51
HETNAM     VG9 6-{[(2,5-DIETHOXYPHENYL)AMINO]METHYL}-5-METHYLPYRIDO[2,
HETNAM   2 VG9 3-D]PYRIMIDINE-2,4-DIAMINE
FORMUL      VG9    C19 H24 N6 O2

RESIDUE   VGA     46
CONECT      N1     2 C2   C7
CONECT      C2     3 N1   C3   N13
CONECT      C3     4 C2   N5   C22  H3
CONECT      C4     3 N5   C6   C12
CONECT      N5     2 C3   C4
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 N1   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    3 C4   C17  C21
CONECT      N13    3 C2   C14  C16
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  C16  O27  H15
CONECT      C16    4 N13  C15 H161 H162
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C12  C20  H21
CONECT      C22    3 C3   S23  C26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  H26
CONECT      O27    2 C15  H27
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H15    1 C15
CONECT      H27    1 O27
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    VGA             46
HETNAM     VGA 1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2
HETNAM   2 VGA -YL]AZETIDIN-3-OL
FORMUL      VGA    C22 H19 N3 O1 S1

RESIDUE   VGB     52
CONECT      CBA    4 CAN  HBA HBAA HBAB
CONECT      CAN    4 CBA  CAL  HAN HANA
CONECT      CAL    3 CAN  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAC HNAK
CONECT      CAC    4 NAK  CAB  CAD  HAC
CONECT      CAB    4 CAC  OAG  CAA  HAB
CONECT      OAG    2 CAB HOAG
CONECT      CAA    4 CAB  OAH  CAF  HAA
CONECT      OAH    2 CAA HOAH
CONECT      CAF    4 CAA  CAI  NAE  HAF
CONECT      CAI    4 CAF  OAJ  HAI HAIA
CONECT      OAJ    2 CAI HOAJ
CONECT      NAE    3 CAF  CAQ  CAD
CONECT      CAQ    3 NAE  CAP  HAQ
CONECT      CAD    3 CAC  NAE  NAO
CONECT      NAO    3 CAD  CAP HNAO
CONECT      CAP    3 CAQ  NAO  CAR
CONECT      CAR    4 CAP  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  HAY
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT     HBAB    1 CBA
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAK    1 NAK
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HOAG    1 OAG
CONECT      HAA    1 CAA
CONECT     HOAH    1 OAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HOAJ    1 OAJ
CONECT      HAQ    1 CAQ
CONECT     HNAO    1 NAO
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
END   
HET    VGB             52
HETNAM     VGB (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phen
HETNAM   2 VGB ylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imida
HETNAM   3 VGB zo[1,2-a]pyridin-4-ium
FORMUL      VGB    C19 H26 N3 O4 1+

RESIDUE   VGC     45
CONECT      C15    4 C18  C14 H151 H152
CONECT      C18    4 C15  C19 H181 H182
CONECT      C19    4 C18  C17 H191 H192
CONECT      C17    4 C19  C16 H171 H172
CONECT      C16    4 C17  C14 H161 H162
CONECT      C14    4 C15  C16  C5   H14
CONECT      C5     3 C14  C2   C7
CONECT      C2     3 C5   S1   C1
CONECT      S1     2 C2   C3
CONECT      C3     3 S1   C6   C4
CONECT      C6     3 C3   O1   O2
CONECT      O1     2 C6   H1
CONECT      O2     1 C6
CONECT      C4     3 C3   C1   H4
CONECT      C1     3 C2   C4   N1
CONECT      N1     3 C1   C20  C7
CONECT      C20    4 N1  H201 H202 H203
CONECT      C7     3 C5   N1   C8
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H4     1 C4
CONECT      H1     1 O1
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    VGC             45
HETNAM     VGC 6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-
HETNAM   2 VGC 2-CARBOXYLIC ACID
FORMUL      VGC    C20 H21 N1 O2 S1

RESIDUE   VGD     17
CONECT      CLA    1 CAH
CONECT      CAH    3 CLA  CAC  CAE
CONECT      CAC    3 CAH  CAD  HAC
CONECT      CAD    3 CAC  CAK  HAD
CONECT      CAK    3 CAD  CAJ  NAG
CONECT      CAJ    3 CAK  CAE  NAF
CONECT      CAE    3 CAH  CAJ  HAE
CONECT      NAG    2 CAK  CAI
CONECT      CAI    3 NAG  NAF  NAA
CONECT      NAF    3 CAJ  CAI HNAF
CONECT      NAA    3 CAI HNAA HNAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT     HNAF    1 NAF
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
END   
HET    VGD             17
HETNAM     VGD 6-chloro-1H-benzimidazol-2-amine
FORMUL      VGD    C7 H6 Cl1 N3

RESIDUE   VGF     40
CONECT      CAN    3 CAS  CAQ  HAN
CONECT      CAS    3 CAN CLAC  CAR
CONECT     CLAC    1 CAS
CONECT      CAR    3 CAS CLAB  CAK
CONECT     CLAB    1 CAR
CONECT      CAK    3 CAR  CAJ  HAK
CONECT      CAJ    3 CAK  CAQ  HAJ
CONECT      CAQ    3 CAN  CAJ  CAO
CONECT      CAO    4 CAQ  NAY HAO1 HAO2
CONECT      NAY    3 CAO  CAX  CAU
CONECT      CAX    3 NAY  CAW  CAV
CONECT      CAU    3 NAY  NAA  NAP
CONECT      NAA    3 CAU HAA1 HAA2
CONECT      NAP    2 CAU  CAW
CONECT      CAW    3 CAX  NAP  CAM
CONECT      CAM    3 CAW  CAG  HAM
CONECT      CAG    3 CAM  CAL  HAG
CONECT      CAL    3 CAG  CAV  HAL
CONECT      CAV    3 CAX  CAL  CAT
CONECT      CAT    3 CAV  CAH  CAI
CONECT      CAH    3 CAT  CAE  HAH
CONECT      CAE    3 CAH  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAI  HAF
CONECT      CAI    3 CAT  CAF  HAI
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    VGF             40
HETNAM     VGF 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE
FORMUL      VGF    C20 H15 Cl2 N3

RESIDUE   VGG     43
CONECT      C20    4 C19 H201 H202 H203
CONECT      C19    4 C20  C21  C22  N7
CONECT      C21    4 C19 H211 H212 H213
CONECT      C22    4 C19 H221 H222 H223
CONECT      N7     3 C19  N8   C3
CONECT      N8     2 N7   C9
CONECT      C3     3 N7   N2   C4
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   N6   H1
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N10  C4
CONECT      N10    3 C5  H101 H102
CONECT      C4     3 C3   C5   C9
CONECT      C9     3 N8   C4   C11
CONECT      C11    4 C9   C12 H111 H112
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  C18
CONECT      C18    4 C14 H181 H182 H183
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H1     1 C1
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    VGG             43
HETNAM     VGG 1-tert-butyl-3-(3-methylbenzyl)-1H-pyrazolo[3,4-d]pyrim
HETNAM   2 VGG idin-4-amine
FORMUL      VGG    C17 H21 N5

RESIDUE   VGH     52
CONECT      CL     1 C13
CONECT      C13    3 CL   C3   C17
CONECT      C3     3 C13  C2   H3
CONECT      C2     3 C3   C12  H2
CONECT      C12    3 C2   F    C18
CONECT      F      1 C12
CONECT      C17    3 C13  C18  C21
CONECT      C18    3 C12  C17  CL2
CONECT      CL2    1 C18
CONECT      C21    4 C17  C1   O27  H21
CONECT      C1     4 C21 H11C H12C H13C
CONECT      O27    2 C21  C15
CONECT      C15    3 O27  C4   C19
CONECT      C4     3 C15  C14  H4
CONECT      C19    3 C15  N22  N23
CONECT      N22    3 C19 H221 H222
CONECT      N23    2 C19  C5
CONECT      C5     3 N23  C14  H5
CONECT      C14    3 C4   C5   C16
CONECT      C16    3 C14  C6   C7
CONECT      C6     3 C16  N24  H6
CONECT      C7     3 C16  N26  H7
CONECT      N26    3 C7   N24  C20
CONECT      N24    2 C6   N26
CONECT      C20    4 N26  C8   C9   H20
CONECT      C8     4 C20  C10 H81C H82C
CONECT      C10    4 C8   N25 H101 H102
CONECT      N25    3 C10  C11  H25
CONECT      C11    4 N25  C9  H111 H112
CONECT      C9     4 C20  C11 H91C H92C
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H21    1 C21
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT     H221    1 N22
CONECT     H222    1 N22
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H20    1 C20
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H25    1 N25
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    VGH             52
HETSYN     VGH CRIZOTINIB
HETNAM     VGH 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-pip
HETNAM   2 VGH eridin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
FORMUL      VGH    C21 H22 Cl2 F1 N5 O1

RESIDUE   VGI     41
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  BR1  C16
CONECT      BR1    1 C15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  N2
CONECT      N2     3 C13  C9   C12
CONECT      C9     3 N2   O1   C3
CONECT      O1     1 C9
CONECT      C12    3 N2   O2   C8
CONECT      O2     1 C12
CONECT      C8     3 C12  C10  C2
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C7   H11
CONECT      C7     3 C11  C1   H7
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C8   C1   C3
CONECT      C3     3 C9   C2   C4
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   N1
CONECT      N1     3 C6   C19  H1
CONECT      C19    4 N1   C20 H191 H192
CONECT      C20    4 C19  O3  H201 H202
CONECT      O3     2 C20  H3
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H1     1 N1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H3     1 O3
END   
HET    VGI             41
HETNAM     VGI 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE
HETNAM   2 VGI ]ISOQUINOLINE-1,3(2H)-DIONE
FORMUL      VGI    C20 H15 Br1 N2 O3

RESIDUE   VGJ     62
CONECT      O1     2 C15  H1
CONECT      C15    3 O1   O2   C14
CONECT      O2     1 C15
CONECT      C14    4 C15  C13 H141 H142
CONECT      C13    4 C14  C16  C12  H13
CONECT      C16    4 C13 H161 H162 H163
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C17  C8   H9
CONECT      C17    4 C9  H171 H172 H173
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      C6     4 C7   C5  H61C H62C
CONECT      C5     4 C6   C18  C4   H5
CONECT      C18    4 C5  H181 H182 H183
CONECT      C4     4 C5   C3  H41C H42C
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C2     4 C3   C1  H21C H22C
CONECT      C1     4 C2   C19  C20  HA
CONECT      C19    4 C1  H191 H192 H193
CONECT      C20    4 C1  H201 H202 H203
CONECT      H1     1 O1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H9     1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H5     1 C5
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      HA     1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    VGJ             62
HETNAM     VGJ (3R,7S,11S)-3,7,11,15-tetramethylhexadecanoic acid
FORMUL      VGJ    C20 H40 O2

RESIDUE   VGK     48
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C26
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C21
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C11
CONECT      N10    3 C09 H101 H102
CONECT      C11    3 C09  C12  C21
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  H18
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C12  C19  H20
CONECT      C21    3 C06  C11  H21
CONECT      C22    3 C05  C23  H22
CONECT      C23    3 C22  O24  C26
CONECT      O24    2 C23  C25
CONECT      C25    4 O24 H251 H252 H253
CONECT      C26    3 C03  C23  O27
CONECT      O27    2 C26  C28
CONECT      C28    4 O27 H281 H282 H283
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H22    1 C22
CONECT      H07    1 C07
CONECT      H21    1 C21
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT      H18    1 O18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
END   
HET    VGK             48
HETNAM     VGK 4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZO
HETNAM   2 VGK IC ACID
FORMUL      VGK    C21 H20 N2 O5

RESIDUE   VGL     13
CONECT      C1     3 C2   C6   N2
CONECT      C3     3 C4   N2   H3
CONECT      C4     3 C3   N5   H4
CONECT      C2     3 C1   O1   O2
CONECT      C6     3 C1   N5   H6
CONECT      O1     1 C2
CONECT      O2     2 C2   H2
CONECT      N2     2 C1   C3
CONECT      N5     2 C4   C6
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 O2
END   
HET    VGL             13
HETSYN     VGL PYRAZINOIC ACID
HETNAM     VGL PYRAZINE-2-CARBOXYLIC ACID
FORMUL      VGL    C5 H4 N2 O2

RESIDUE   VGM     42
CONECT      C01    4 O02 H011 H012 H013
CONECT      O02    2 C01  C03
CONECT      C03    3 O02  C04  C24
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C22
CONECT      C06    3 C05  C07  C21
CONECT      C07    3 C06  N08  H07
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  N10  C11
CONECT      N10    3 C09 H101 H102
CONECT      C11    3 C09  C12  C21
CONECT      C12    3 C11  C13  C20
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C15  N17  O18
CONECT      N17    3 C16 H171 H172
CONECT      O18    1 C16
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C12  C19  H20
CONECT      C21    3 C06  C11  H21
CONECT      C22    3 C05  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C03  C23  O25
CONECT      O25    2 C24  H25
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H04    1 C04
CONECT      H22    1 C22
CONECT      H07    1 C07
CONECT      H21    1 C21
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H13    1 C13
CONECT      H20    1 C20
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H171    1 N17
CONECT     H172    1 N17
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    VGM             42
HETNAM     VGM 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BE
HETNAM   2 VGM NZAMIDE
FORMUL      VGM    C19 H17 N3 O3

RESIDUE   VGN     42
CONECT      CB     3 CG   C6   HB
CONECT      CG     3 CB   C3   HG
CONECT      C16    3 C17  C12  C13
CONECT      O1     1 C5
CONECT      C22    3 C19  C21  H22
CONECT      C9     3 C13  C23  H9
CONECT      C19    3 C22  C17  H19
CONECT      C17    3 C16  C19  C18
CONECT      C8     3 C12  C23  H8
CONECT      C12    3 C16  C8   H12
CONECT      C18    3 C17  C20  H18
CONECT      C6     3 CB   C4   N10
CONECT      C3     3 CG   C2   C23
CONECT      C4     3 C6   C5   C2
CONECT      O2     2 C5   HA
CONECT      C13    3 C16  C9   H13
CONECT      C5     3 O1   C4   O2
CONECT      C2     3 C3   C4   H2
CONECT      C21    3 C22  C20  H21
CONECT      C23    3 C9   C8   C3
CONECT      C20    3 C18  C21  H20
CONECT      N10    3 C6   C14  H10
CONECT      C1     4 C14 H11C H12C H13C
CONECT      C14    3 N10  C1   O15
CONECT      O15    1 C14
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H9     1 C9
CONECT      H18    1 C18
CONECT      H8     1 C8
CONECT      H20    1 C20
CONECT      H10    1 N10
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    VGN             42
HETNAM     VGN 2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID
FORMUL      VGN    C21 H17 N1 O3

RESIDUE   VGP     64
CONECT      C      4 O04  H    HA   HB
CONECT      O      2 C24  HO
CONECT      C01    3 C02  C06  H01
CONECT      O01    2 C07  C11
CONECT      C02    3 C01  C03  H02
CONECT      O02    2 C06 HO02
CONECT      C03    3 C02  C04  C21
CONECT      O03    2 C10  C26
CONECT      C04    3 C03  C05  C07
CONECT      O04    2 C    C17
CONECT      C05    3 C04  C06  C10
CONECT      O05    2 C11  H27
CONECT      C06    3 C01  O02  C05
CONECT      O06    2 C21  C23
CONECT      C07    3 O01  C04  C08
CONECT      O07    2 C22 HO07
CONECT      C08    3 C07  C09  C13
CONECT      O08    2 C20 HO08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 O03  C05  C09
CONECT      C11    4 O01  O05  C12  H28
CONECT      C12    3 C11  C13  C14
CONECT      C13    3 C08  C12  C17
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O04  C13  C16
CONECT      C18    3 C15  C19  H18
CONECT      C19    3 C18  H19 H19A
CONECT      C20    4 O08  C21  C22  H20
CONECT      C21    4 C03  O06  C20  H21
CONECT      C22    4 O07  C20  C23  H22
CONECT      C23    4 O06  C22  C24  H23
CONECT      C24    4 O    C23  C25  H24
CONECT      C25    4 C24  H25 H25A H25B
CONECT      C26    4 O03  H26 H26A H26B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HO     1 O
CONECT      H01    1 C01
CONECT      H02    1 C02
CONECT     HO02    1 O02
CONECT     HO07    1 O07
CONECT     HO08    1 O08
CONECT      H09    1 C09
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 O05
CONECT      H28    1 C11
END   
HET    VGP             64
HETSYN     VGP pregilvocarcin V
HETNAM     VGP (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydrox
HETNAM   2 VGP y-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galact
HETNAM   3 VGP itol
FORMUL      VGP    C27 H28 O9

RESIDUE   VH0     28
CONECT      N11    3 C23  C10  H2
CONECT      C23    4 N11  C24 H231 H232
CONECT      C10    4 N11  C8   C25  H10
CONECT      C8     3 C10  O9   OXT
CONECT      O9     1 C8
CONECT      C25    4 C10  C24 H251 H252
CONECT      C24    4 C23  C25  N26  H24
CONECT      N26    3 C24  N27  C30
CONECT      N27    2 N26  N28
CONECT      N28    2 N27  C29
CONECT      C30    3 N26  C29  H30
CONECT      C29    3 N28  C30  C31
CONECT      C31    4 C29  N32 H311 H312
CONECT      N32    3 C31  H32  H3
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H10    1 C10
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 N32
CONECT      H2     1 N11
CONECT      H3     1 N32
CONECT      OXT    2 C8   HXT
CONECT      HXT    1 OXT
END   
HET    VH0             28
HETNAM     VH0 (2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidi
HETNAM   2 VH0 ne-2-carboxylic acid
FORMUL      VH0    C8 H13 N5 O2

RESIDUE   VH1     40
CONECT      CAJ    3 CAH  CAR  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAH  NAA  CAI
CONECT      NAA    3 CAQ HAA1 HAA2
CONECT      CAI    3 CAQ  CAK  HAI
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAR    3 CAJ  CAK  CAP
CONECT      CAP    4 CAR  NAZ HAP1 HAP2
CONECT      NAZ    3 CAP  CAU  CAT
CONECT      CAU    3 NAZ  OAC  CAX
CONECT      OAC    1 CAU
CONECT      CAX    3 CAU  CAY  CAO
CONECT      CAY    3 CAX  CAV  CAW
CONECT      CAO    3 CAX  CAS  HAO
CONECT      CAS    3 CAO  SBA  CAN
CONECT      SBA    4 CAS  OAF  OAE  OAD
CONECT      OAF    1 SBA
CONECT      OAE    1 SBA
CONECT      OAD    1 SBA
CONECT      CAN    3 CAS  CAV  HAN
CONECT      CAV    3 CAY  CAN  CAL
CONECT      CAL    3 CAV  CAG  HAL
CONECT      CAG    3 CAL  CAM  HAG
CONECT      CAM    3 CAG  CAW  HAM
CONECT      CAW    3 CAY  CAM  CAT
CONECT      CAT    3 NAZ  CAW  OAB
CONECT      OAB    1 CAT
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
END   
HET    VH1             40
HETNAM     VH1 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISO
HETNAM   2 VH1 QUINOLINE-5-SULFONATE
FORMUL      VH1    C19 H13 N2 O5 S1 1-

RESIDUE   VH2     43
CONECT      CBA    3 CAP  CAZ  CAW
CONECT      CAP    3 CBA  CAG  HAP
CONECT      CAG    3 CAP  CAF  HAG
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAN    3 CAF  CAZ  HAN
CONECT      CAZ    3 CBA  CAN  CAO
CONECT      CAO    3 CAZ  CAH  HAO
CONECT      CAH    3 CAO  CAK  HAH
CONECT      CAK    3 CAH  CAW  HAK
CONECT      CAW    3 CBA  CAK  SBB
CONECT      SBB    4 CAW  OAB  OAC  NAR
CONECT      OAB    1 SBB
CONECT      OAC    1 SBB
CONECT      NAR    3 SBB  CAV  HAR
CONECT      CAV    3 NAR  SAS  NAQ
CONECT      SAS    2 CAV  CAY
CONECT      NAQ    2 CAV  CAX
CONECT      CAX    3 NAQ  OAA  CAY
CONECT      OAA    2 CAX  HAA
CONECT      CAY    3 SAS  CAX  CAE
CONECT      CAE    4 CAY  CAU HAE1 HAE2
CONECT      CAU    3 CAE  CAL  CAM
CONECT      CAL    3 CAU  CAI  HAL
CONECT      CAI    3 CAL  CAT  HAI
CONECT      CAT    3 CAI  BR   CAJ
CONECT      BR     1 CAT
CONECT      CAJ    3 CAT  CAM  HAJ
CONECT      CAM    3 CAU  CAJ  HAM
CONECT      HAP    1 CAP
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAR    1 NAR
CONECT      HAA    1 OAA
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
END   
HET    VH2             43
HETSYN     VH2 PITSTOP 2
HETNAM     VH2 N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL
HETNAM   2 VH2 ]NAPHTHALENE-1-SULFONAMIDE
FORMUL      VH2    C20 H15 Br1 N2 O3 S2

RESIDUE   VHA     48
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   C24
CONECT      C3     3 C2   C4   C5
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  O13  H12 H12A
CONECT      O13    2 C12  C14
CONECT      C14    3 O13  C15  C16
CONECT      C15    3 C14  C19  H15
CONECT      C16    3 C14  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  S20
CONECT      S20    2 C19  C21
CONECT      C21    3 S20  N22  C23
CONECT      N22    2 C21  C26
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C2   C23  N25
CONECT      N25    2 C24  C26
CONECT      C26    3 N22  N25  N27
CONECT      N27    3 C26 HN27 HN2A
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     HN27    1 N27
CONECT     HN2A    1 N27
END   
HET    VHA             48
HETNAM     VHA 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1
HETNAM   2 VHA .1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8(24),9,11,19
HETNAM   3 VHA ,21-nonaen-4-amine
FORMUL      VHA    C21 H21 N3 O2 S1

RESIDUE   VHC     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     3 C4   C7   C27
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   C9
CONECT      C9     3 C8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C13 HN11
CONECT      C13    4 N11  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  O16  H15 H15A
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  C19
CONECT      C18    3 C17  C22  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C18  C21  S23
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  N25  C26
CONECT      N25    2 C24  C29
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C6   C26  N28
CONECT      N28    2 C27  C29
CONECT      C29    3 N25  N28  N30
CONECT      N30    3 C29 HN30 HN3A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H7     1 C7
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT     HN30    1 N30
CONECT     HN3A    1 N30
END   
HET    VHC             51
HETNAM     VHC 4-amino-20,22-dimethyl-13-oxa-7-thia-3,5,17-triazatetra
HETNAM   2 VHC cyclo[17.3.1.1~2,6~.1~8,12~]pentacosa-1(23),2(25),3,5,8
HETNAM   3 VHC (24),9,11,19,21-nonaen-18-one
FORMUL      VHC    C22 H22 N4 O2 S1

RESIDUE   VHD     41
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C17
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 N9   C16 H171 H172
CONECT      C18    3 C6   O19  C20
CONECT      O19    2 C18  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C4   C20  O22
CONECT      O22    2 C21  H22
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 O19
CONECT      H20    1 C20
CONECT      H22    1 O22
END   
HET    VHD             41
HETNAM     VHD 4-(1,3-DIHYDRO-2H-ISOINDOL-2-YLCARBONYL)-6-(1-METHYLETH
HETNAM   2 VHD YL)BENZENE-1,3-DIOL
FORMUL      VHD    C18 H19 N1 O3

RESIDUE   VHE     50
CONECT      C1     3 C2   C6   C12
CONECT      C2     3 C1   C3   C11
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C5   O9   N10
CONECT      C8     4 C4   H8   H8A  H8B
CONECT      O9     1 C7
CONECT      N10    3 C7   C19 HN10
CONECT      C11    4 C2   H11 H11A H11B
CONECT      C12    3 C1   C13  N17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  S27
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  N18
CONECT      N17    2 C12  C16
CONECT      N18    3 C16 HN18 HN1A
CONECT      C19    4 N10  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  N22  H21 H21A
CONECT      N22    3 C21  C23 HN22
CONECT      C23    3 N22  C24  O25
CONECT      C24    4 C23  C26  H24 H24A
CONECT      O25    1 C23
CONECT      C26    4 C24  S27  H26 H26A
CONECT      S27    2 C14  C26
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN22    1 N22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
END   
HET    VHE             50
HETNAM     VHE 4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricycl
HETNAM   2 VHE o[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaen
HETNAM   3 VHE e-10,16-dione
FORMUL      VHE    C19 H23 N5 O2 S1

RESIDUE   VHH     38
CONECT      N1     3 C3   C5   C18
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   C17
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H6A
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  O11  O12
CONECT      O11    2 C11 HO11
CONECT      O12    1 C11
CONECT      C17    4 N2   H17 H17A H17B
CONECT      C18    4 N1   H18 H18A H18B
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO11    1 O11
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    VHH             38
HETNAM     VHH 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3
HETNAM   2 VHH ,4-d]imidazol-4-yl]pentanoic acid
FORMUL      VHH    C12 H20 N2 O3 S1

RESIDUE   VHI     48
CONECT      N1     3 C3   C5   C17
CONECT      S1     2 C2   C6
CONECT      C2     4 S1   C4   C7   H2
CONECT      N2     3 C3   C4   HN2
CONECT      C3     3 N1   N2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   N2   C5   H4
CONECT      C5     4 N1   C4   C6   H5
CONECT      C6     4 S1   C5   H6   H6A
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  O11  O12
CONECT      O11    1 C11
CONECT      O12    2 C11 HO12
CONECT      C17    3 N1   O18  O19
CONECT      O18    2 C17  C20
CONECT      O19    1 C17
CONECT      C20    4 O18  C21  H20 H20A
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     HO12    1 O12
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    VHI             48
HETNAM     VHI 5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-
HETNAM   2 VHI 1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid
FORMUL      VHI    C18 H22 N2 O5 S1

RESIDUE   VHW     91
CONECT      C1     4 C2   C4   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C6   C10
CONECT      C4     4 C1   C5   H4   H4A
CONECT      C5     4 C4   C6   C9   C22
CONECT      C6     4 C3   C5   C7   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C5   C8   C21  H9
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  O19  H14
CONECT      C15    4 C14  C16  O37  H15
CONECT      C16    4 C15  C17  O20  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    3 C17  H18 H18A
CONECT      O19    2 C14 HO19
CONECT      O20    2 C16 HO20
CONECT      C21    4 C9   C23  C24  H21
CONECT      C22    4 C5   H22 H22A H22B
CONECT      C23    3 C21  C25  H23
CONECT      C24    4 C21  H24 H24A H24B
CONECT      C25    3 C23  C26  C29
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  C28  H27 H27A
CONECT      C28    4 C27  C29  C31  C32
CONECT      C29    3 C25  C28  O30
CONECT      O30    1 C29
CONECT      C31    4 C28  C33  H31 H31A
CONECT      C32    3 C28  O34  O35
CONECT      C33    4 C31  H33 H33A H33B
CONECT      O34    2 C32  C36
CONECT      O35    1 C32
CONECT      C36    4 O34  H36 H36A H36B
CONECT      O37    2 C15  C38
CONECT      C38    4 O37  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C39  O41  H40 H40A
CONECT      O41    2 C40 HO41
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO19    1 O19
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     HO41    1 O41
END   
HET    VHW             91
HETNAM     VHW methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3
HETNAM   2 VHW R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylide
HETNAM   3 VHW necyclohexylidene]ethylidene}-7a-methyloctahydro-1H-ind
HETNAM   4 VHW en-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxyla
HETNAM   5 VHW te (non-preferred name)
FORMUL      VHW    C34 H50 O7

RESIDUE    VI     35
CONECT      O23    2 C18 HO23
CONECT      C18    3 O23  O22  C4
CONECT      O22    1 C18
CONECT      C4     3 C18  N5   C3
CONECT      N5     3 C4   C6   N1
CONECT      C6     3 N5   C11  C7
CONECT      C11    3 C6   C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C6   C8   H7
CONECT      N1     2 N5   C2
CONECT      C3     3 C4   C19  C2
CONECT      C19    3 C3   O21  O20
CONECT      O21    2 C19 HO21
CONECT      O20    1 C19
CONECT      C2     3 N1   C3   C12
CONECT      C12    3 C2   C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT     HO23    1 O23
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT     HO21    1 O21
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
END   
HET    VI              35
HETNAM     VI  1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID
FORMUL      VI     C17 H12 N2 O4

RESIDUE   VIA     63
CONECT      C34    4 C33 H341 H342 H343
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C30 H321 H322
CONECT      C30    3 C32  N29  C25
CONECT      N29    2 C30  N28
CONECT      N28    3 N29  C31  C24
CONECT      C31    4 N28 H311 H312 H313
CONECT      C24    3 N28  C23  C25
CONECT      C23    3 C24  O27  N22
CONECT      O27    1 C23
CONECT      N22    3 C23  C21  H22
CONECT      C21    3 N22  N26  C9
CONECT      N26    2 C21  C25
CONECT      C25    3 C30  C24  N26
CONECT      C9     3 C21  C8   C4
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   S10
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C9   C5   O3
CONECT      O3     2 C4   C2
CONECT      C2     4 O3   C1   H21 H22A
CONECT      C1     4 C2   H11  H12  H13
CONECT      S10    4 C7   O11  O12  N14
CONECT      O11    1 S10
CONECT      O12    1 S10
CONECT      N14    3 S10  C19  C15
CONECT      C19    4 N14  C18 H191 H192
CONECT      C18    4 C19  N17 H181 H182
CONECT      N17    3 C18  C20  C16
CONECT      C20    4 N17 H201 H202 H203
CONECT      C16    4 N17  C15 H161 H162
CONECT      C15    4 N14  C16 H151 H152
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H22    1 N22
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H21    1 C2
CONECT     H22A    1 C2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H151    1 C15
CONECT     H152    1 C15
END   
HET    VIA             63
HETSYN     VIA SILDENAFIL, VIAGRA
HETNAM     VIA 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}
HETNAM   2 VIA -1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-
HETNAM   3 VIA ONE
FORMUL      VIA    C22 H30 N6 O4 S1

RESIDUE   VIB     35
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N4A    3 C4A H4A1 H4A2
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      O1     2 C7   HO1
CONECT      C7     4 O1   C6  HC71 HC72
CONECT      C6     4 C7   C5  HC61 HC62
CONECT      C2     3 S1   N3   HC2
CONECT      S1     2 C2   C5
CONECT      C5     3 C6   S1   C4
CONECT      C4     3 CM4  C5   N3
CONECT      N3     3 C2   C4   C7A
CONECT      C7A    4 N3   C5A H7A1 H7A2
CONECT      C4A    3 N4A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 CM2  N3A  N1A
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  C5A H6AC
CONECT      C5A    3 C7A  C4A  C6A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HO1    1 O1
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC2    1 C2
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H6AC    1 C6A
END   
HET    VIB             35
HETSYN     VIB THIAMIN, VITAMIN B1
HETNAM     VIB 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-
HETNAM   2 VIB ETHYL)-4-METHYL-THIAZOL-3-IUM
FORMUL      VIB    C12 H17 N4 O1 S1 1+

RESIDUE   VIG     22
CONECT      C1'    3 O1'  O2'  C1
CONECT      O1'    2 C1'  H1'
CONECT      O2'    1 C1'
CONECT      C1     4 C1'  C2  H1C1 H1C2
CONECT      C2     4 C1   C3  H2C1 H2C2
CONECT      C3     4 C2   C4   N3   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4  H5C1 H5C2 H5C3
CONECT      N3     3 C3  H3N1 H3N2
CONECT      H1'    1 O1'
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H5C3    1 C5
CONECT     H3N1    1 N3
CONECT     H3N2    1 N3
END   
HET    VIG             22
HETNAM     VIG 4-AMINO HEXANOIC ACID
FORMUL      VIG    C6 H13 N1 O2

RESIDUE   VII     35
CONECT      C17    3 C16  C12  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C17  C13  C10
CONECT      C10    3 C12  O11  C9
CONECT      O11    2 C10  C7
CONECT      C9     3 C10  C18  C8
CONECT      C18    3 C9   O22  O23
CONECT      O22    1 C18
CONECT      O23    2 C18 HO23
CONECT      C8     3 C9   C19  C7
CONECT      C19    3 C8   O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19 HO21
CONECT      C7     3 O11  C8   C1
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HO23    1 O23
CONECT     HO21    1 O21
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    VII             35
HETSYN     VII 2-5-DIPHENYL-3,4-FURANDICARBOXYLIC ACID
HETNAM     VII 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID
FORMUL      VII    C18 H12 O5

RESIDUE   VIN     56
CONECT      C1     3 C2   C3   N1
CONECT      C2     3 C1   C4   C5
CONECT      C3     3 C1   C6   C7
CONECT      N1     3 C1   C8   C9
CONECT      C4     3 C2   C10  C11
CONECT      C5     3 C2   C8   C12
CONECT      C6     3 C3   C10  C13
CONECT      C7     4 C3   C14  H7   H7A
CONECT      C8     3 N1   C5   C15
CONECT      C9     4 N1   C16  H9   H9A
CONECT      C10    3 C4   C6   C17
CONECT      C11    3 C4   N2   H11
CONECT      C12    3 C5   C18  H12
CONECT      C13    3 C6   C19  C20
CONECT      C14    4 C7   C19  H14 H14A
CONECT      C15    3 C8   C21  H15
CONECT      C16    4 C9   O1   H16 H16A
CONECT      C17    3 C10  N2   O2
CONECT      N2     2 C11  C17
CONECT      C18    3 C12  C21  H18
CONECT      C19    3 C13  C14  C22
CONECT      C20    3 C13  C23  H20
CONECT      C21    3 C15  C18  H21
CONECT      O1     2 C16  HO1
CONECT      O2     1 C17
CONECT      C22    3 C19  C24  H22
CONECT      C23    3 C20  C24  H23
CONECT      C24    3 C22  C23  O3
CONECT      O3     2 C24  C25
CONECT      C25    4 O3   C26  C27  H25
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      HO1    1 O1
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    VIN             56
HETNAM     VIN 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronap
HETNAM   2 VIN htho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one
FORMUL      VIN    C27 H24 N2 O3

RESIDUE   VIO     34
CONECT      N      3 CA   H    HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     4 CB   CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   CH1  NH2
CONECT      CH1    4 CZ   C1  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C1     4 CH1  C2   H11  H12
CONECT      C2     4 C1   H21  H22  H23
CONECT      H      1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT     HH11    1 CH1
CONECT     HH12    1 CH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    VIO             34
HETNAM     VIO N5-(1-IMINO-3-BUTENYL)-L-ORNITHINE
FORMUL      VIO    C9 H20 N3 O2 1+

RESIDUE   VIQ     46
CONECT      O2     1 S
CONECT      S      4 O2   O3   N1   C7
CONECT      O3     1 S
CONECT      N1     3 S    C1   H1
CONECT      C1     3 N1   C2   C4
CONECT      C2     3 C1   C6   N2
CONECT      C6     4 C2  H61C H62C H63C
CONECT      N2     3 C2   C3   N3
CONECT      C3     4 N2  H31C H32C H33C
CONECT      N3     2 N2   C4
CONECT      C4     3 C1   N3   C5
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C7     3 S    C8   C13
CONECT      C8     3 C7   C16  C9
CONECT      C16    4 C8  H161 H162 H163
CONECT      C9     3 C8   C10  C11
CONECT      C10    4 C9  H101 H102 H103
CONECT      C11    3 C9   O1   C12
CONECT      O1     2 C11  C15
CONECT      C15    4 O1  H151 H152 H153
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C7   C12  C14
CONECT      C14    4 C13 H141 H142 H143
CONECT      H1     1 N1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
END   
HET    VIQ             46
HETNAM     VIQ 4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL
HETNAM   2 VIQ -4-YL)BENZENESULFONAMIDE
FORMUL      VIQ    C16 H23 N3 O3 S1

RESIDUE   VIR     73
CONECT      C1     3 C2   C37  N5
CONECT      C10    3 C13  N9   O11
CONECT      C12    3 C8   O11  H12
CONECT      C13    4 C10  C14 H131 H132
CONECT      C14    3 C13  C16  O15
CONECT      C16    4 C14  C17 H161 H162
CONECT      C17    4 C16  C19  O18  H17
CONECT      C19    3 C17  C20  H19
CONECT      C2     3 C1   C3   HC2
CONECT      C20    3 C19  C21  C22
CONECT      C21    4 C20 H211 H212 H213
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    4 C23  N25 H241 H242
CONECT      C26    3 C28  N25  O27
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C30    4 C29  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30  C33  O36  H32
CONECT      C33    4 C32  C34  C35  H33
CONECT      C34    4 C33 H341 H342 H343
CONECT      C35    4 C33 H351 H352 H353
CONECT      C37    3 C1   O36  O38
CONECT      C4     4 C3   N5  HC41 HC42
CONECT      C6     3 C8   N5   O7
CONECT      C8     3 C12  C6   N9
CONECT      N25    3 C24  C26  H25
CONECT      N5     3 C1   C4   C6
CONECT      N9     2 C10  C8
CONECT      O11    2 C10  C12
CONECT      O15    1 C14
CONECT      O18    2 C17 H18'
CONECT      O27    1 C26
CONECT      O36    2 C32  C37
CONECT      O38    1 C37
CONECT      O7     1 C6
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      HC2    1 C2
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      H25    1 N25
CONECT     H18'    1 O18
END   
HET    VIR             73
HETNAM     VIR VIRGINIAMYCIN M1
FORMUL      VIR    C28 H35 N3 O7

RESIDUE   VIT     81
CONECT      C1     4 C23 HC11 HC12 HC13
CONECT      C2     3 C3   C7   C8
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   O1
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C2   C6   O2
CONECT      C8     4 C2  HC81 HC82 HC83
CONECT      O1     2 C4   C9
CONECT      C9     4 O1   C11  C14  C15
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      C12    4 C5  H121 H122 H123
CONECT      C13    4 C6  H131 H132 H133
CONECT      O2     2 C7  HO21
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C1   C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     HO21    1 O2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VIT             81
HETSYN     VIT 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHRO
HETSYN   2 VIT MANOL
HETNAM     VIT VITAMIN E
FORMUL      VIT    C29 H50 O2

RESIDUE   VIV     81
CONECT      O1     2 C4   C9
CONECT      O2     2 C7  HO21
CONECT      C1     4 C23 HC11 HC12 HC13
CONECT      C2     3 C3   C7   C8
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 O1   C3   C5
CONECT      C5     3 C4   C6   C12
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 O2   C2   C6
CONECT      C8     4 C2  HC81 HC82 HC83
CONECT      C9     4 O1   C11  C14  C15
CONECT      C10    4 C3   C11 H101 H102
CONECT      C11    4 C9   C10 H111 H112
CONECT      C12    4 C5  H121 H122 H123
CONECT      C13    4 C6  H131 H132 H133
CONECT      C14    4 C9  H141 H142 H143
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C1   C22  C24  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT     HO21    1 O2
CONECT     HC11    1 C1
CONECT     HC12    1 C1
CONECT     HC13    1 C1
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VIV             81
HETNAM     VIV (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRI
HETNAM   2 VIV DECYL]CHROMAN-6-OL
FORMUL      VIV    C29 H50 O2

RESIDUE   VJ6     81
CONECT      C1     3 N1   O1   C2
CONECT      N1     3 C1   C20  H1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C22
CONECT      N2     3 C24  H2   H3
CONECT      O2     2 C6   C23
CONECT      C3     3 C2   C4   H4
CONECT      N3     3 C23  H5   H6
CONECT      O3     2 C7   C24
CONECT      C4     4 C3   C5   H7   H8
CONECT      O4     1 C24
CONECT      C5     4 C4   C6   H9   H10
CONECT      O5     2 C11  C14
CONECT      C6     4 O2   C5   C7   H11
CONECT      O6     2 C12  C27
CONECT      C7     4 O3   C6   C8   H12
CONECT      O7     1 C23
CONECT      C8     3 C7   C9   C25
CONECT      O8     2 C18  C28
CONECT      C9     3 C8   C10  H13
CONECT      O9     2 C13  C15
CONECT      C10    4 C9   C11  C26  H14
CONECT      C11    4 O5   C10  C12  H15
CONECT      C12    4 O6   C11  C13  H16
CONECT      C13    4 O9   C12  H17  H18
CONECT      C14    4 O5   H19  H20  H21
CONECT      C15    4 O9   C16  H22  H23
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H24
CONECT      C18    3 O8   C17  C19
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 N1   C19  C21
CONECT      C21    3 C16  C20  H26
CONECT      C22    4 C2   H27  H28  H29
CONECT      C23    3 O2   N3   O7
CONECT      C24    3 N2   O3   O4
CONECT      C25    4 C8   H30  H31  H32
CONECT      C26    4 C10  H33  H34  H35
CONECT      C27    4 O6   H36  H37  H38
CONECT      C28    4 O8   H39  H40  H41
CONECT      H1     1 N1
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H4     1 C3
CONECT      H5     1 N3
CONECT      H6     1 N3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C7
CONECT      H13    1 C9
CONECT      H14    1 C10
CONECT      H15    1 C11
CONECT      H16    1 C12
CONECT      H17    1 C13
CONECT      H18    1 C13
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C14
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H24    1 C17
CONECT      H25    1 C19
CONECT      H26    1 C21
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C22
CONECT      H30    1 C25
CONECT      H31    1 C25
CONECT      H32    1 C25
CONECT      H33    1 C26
CONECT      H34    1 C26
CONECT      H35    1 C26
CONECT      H36    1 C27
CONECT      H37    1 C27
CONECT      H38    1 C27
CONECT      H39    1 C28
CONECT      H40    1 C28
CONECT      H41    1 C28
END   
HET    VJ6             81
HETSYN     VJ6 (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-
HETSYN   2 VJ6 trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22)
HETSYN   3 VJ6 ,4,10,18,20-pentaene-8,9-diyl dicarbamate
HETNAM     VJ6 valerjesomycin
FORMUL      VJ6    C28 H41 N3 O9

RESIDUE   VJJ     26
CONECT      OAA    1 CAM
CONECT      OAB    2 CAM  HAB
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAG    3 CAD  CAN  HAG
CONECT      CAH    3 CAE  CAN  HAH
CONECT      CAI    3 CAF  CAO  HAI
CONECT      CAJ    3 CAF  CAP  HAJ
CONECT      CAK    3 CAO  CAP  HAK
CONECT      OAL    2 CAN  CAO
CONECT      CAM    3 OAA  OAB  CAP
CONECT      CAN    3 CAG  CAH  OAL
CONECT      CAO    3 CAI  CAK  OAL
CONECT      CAP    3 CAJ  CAK  CAM
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAB    1 OAB
END   
HET    VJJ             26
HETNAM     VJJ 3-phenoxybenzoic acid
FORMUL      VJJ    C13 H10 O3

RESIDUE   VK3     21
CONECT      C1K    3 O1K  C2K  C10
CONECT      O1K    1 C1K
CONECT      C2K    3 C1K  C3K H2K1
CONECT      C3K    3 C2K  C4K  C11
CONECT      C4K    3 C3K  O4K  C5K
CONECT      O4K    1 C4K
CONECT      C5K    3 C4K  C6K  C10
CONECT      C6K    3 C5K  C7K H6K1
CONECT      C7K    3 C6K  C8K H7K1
CONECT      C8K    3 C7K  C9K H8K1
CONECT      C9K    3 C8K  C10 H9K1
CONECT      C10    3 C1K  C5K  C9K
CONECT      C11    4 C3K H111 H112 H113
CONECT     H2K1    1 C2K
CONECT     H6K1    1 C6K
CONECT     H7K1    1 C7K
CONECT     H8K1    1 C8K
CONECT     H9K1    1 C9K
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    VK3             21
HETSYN     VK3 VITAMIN K3; 2-METHYL-1,4-NAPHTHALENEDIONE
HETNAM     VK3 MENADIONE
FORMUL      VK3    C11 H8 O2

RESIDUE   VL4     68
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C24
CONECT      C10    3 C5   C8   C25
CONECT      C11    3 C6   C12  O38
CONECT      C12    3 C8   C11  O37
CONECT      C15    3 C7   N30  O34
CONECT      C16    3 C8   O32  O35
CONECT      C17    3 C27  O33  O36
CONECT      C18    4 C19  C20 H181 H182
CONECT      C19    4 C18  C22 H191 H192
CONECT      C20    4 C18  C22 H201 H202
CONECT      C21    4 C23  O37 H211 H212
CONECT      C22    4 C19  C20  C28  H22
CONECT      C23    4 C21  C29  O38  H23
CONECT      C24    4 C9   N31 H241 H242
CONECT      C25    4 C10  N31 H251 H252
CONECT      C26    4 N31 H261 H262 H263
CONECT      C27    4 C17  C29 H271 H272
CONECT      C28    4 C22  N30 H281 H282
CONECT      C29    4 C23  C27 H291 H292
CONECT      N30    3 C15  C28  H30
CONECT      N31    3 C24  C25  C26
CONECT      O32    1 C16
CONECT      O33    1 C17
CONECT      O34    1 C15
CONECT      O35    2 C16  H35
CONECT      O36    2 C17  H36
CONECT      O37    2 C12  C21
CONECT      O38    2 C11  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 N30
CONECT      H35    1 O35
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H36    1 O36
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H23    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    VL4             68
HETNAM     VL4 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-me
HETNAM   2 VL4 thyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydr
HETNAM   3 VL4 o-1,4-benzodioxine-5-carboxylic acid
FORMUL      VL4    C27 H32 N2 O7

RESIDUE   VLB    117
CONECT      C71    4 C70 H711 H712 H713
CONECT      C70    4 C71  C54 H701 H702
CONECT      C54    4 C70  O72  C55  C53
CONECT      O72    2 C54  H72
CONECT      C55    4 C54  N56 H551 H552
CONECT      C53    4 C54  C52 H531 H532
CONECT      C52    4 C53  C51  C69  H52
CONECT      C51    4 C52  C68 H511 H512
CONECT      C69    4 C52  N56 H691 H692
CONECT      N56    3 C55  C69  C57
CONECT      C57    4 N56  C58 H571 H572
CONECT      C58    4 C57  C59 H581 H582
CONECT      C59    3 C58  C60  C67
CONECT      C60    3 C59  C61  C65
CONECT      C61    3 C60  C62  H61
CONECT      C62    3 C61  C63  H62
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C60  C64  N66
CONECT      N66    3 C65  C67  H66
CONECT      C67    3 C59  N66  C68
CONECT      C68    4 C51  C67  C73  C15
CONECT      C73    3 C68  O74  O75
CONECT      O74    1 C73
CONECT      O75    2 C73  C76
CONECT      C76    4 O75 H761 H762 H763
CONECT      C15    3 C68  C14  C16
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C18
CONECT      C12    4 C13  C19  C11  C2
CONECT      C19    4 C12  N9   C5   H19
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  N9  H101 H102
CONECT      N9     3 C19  C10  C8
CONECT      C8     4 N9   C7   H81  H82
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     4 C19  C6   C20  C4
CONECT      C20    4 C5   C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C4     4 C5   O28  C3   H4
CONECT      O28    2 C4   C29
CONECT      C29    3 O28  C30  O31
CONECT      C30    4 C29 H301 H302 H303
CONECT      O31    1 C29
CONECT      C3     4 C4   C23  O27  C2
CONECT      C23    3 C3   O24  O25
CONECT      O24    1 C23
CONECT      O25    2 C23  C26
CONECT      C26    4 O25 H261 H262 H263
CONECT      O27    2 C3   H27
CONECT      C2     4 C12  C3   N1   H2
CONECT      N1     3 C2   C22  C18
CONECT      C22    4 N1  H221 H222 H223
CONECT      C18    3 C13  N1   C17
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  O32
CONECT      O32    2 C16  C33
CONECT      C33    4 O32 H331 H332 H333
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT     H713    1 C71
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      H72    1 O72
CONECT     H551    1 C55
CONECT     H552    1 C55
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT      H52    1 C52
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H581    1 C58
CONECT     H582    1 C58
CONECT      H61    1 C61
CONECT      H62    1 C62
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H66    1 N66
CONECT     H761    1 C76
CONECT     H762    1 C76
CONECT     H763    1 C76
CONECT      H14    1 C14
CONECT      H19    1 C19
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 O27
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H17    1 C17
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
END   
HET    VLB            117
HETSYN     VLB VINBLASTINE
HETNAM     VLB (2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE
FORMUL      VLB    C46 H58 N4 O9

RESIDUE   VLL     18
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG1  NG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      NG2    3 CB  HG21 HG22
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HXT    1 OXT
CONECT     HG21    1 NG2
CONECT     HG22    1 NG2
END   
HET    VLL             18
HETSYN     VLL L-THREO-2,3-DIAMINO-BUTYRIC ACID
HETNAM     VLL (2S)-2,3-DIAMINOBUTANOIC ACID
FORMUL      VLL    C4 H10 N2 O2

RESIDUE   VLM     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NT
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      NT     3 C   HNT1 HNT2
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HNT1    1 NT
CONECT     HNT2    1 NT
END   
HET    VLM             20
HETNAM     VLM VALINYLAMINE
FORMUL      VLM    C5 H12 N2 O1

RESIDUE   VLT     28
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C2   C3   H1
CONECT      C2     3 CA   C10  H3
CONECT      C3     4 CA   C4   H4   H5
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C4   C7   H6
CONECT      C6     3 C4   C8   H7
CONECT      C7     3 C5   C9   H8
CONECT      C8     3 C6   C9   H9
CONECT      C9     3 C7   C8   O1
CONECT      O1     2 C9   H10
CONECT      C10    3 C2   C    H11
CONECT      C      3 C10  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H1     1 CA
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C3
CONECT      H6     1 C5
CONECT      H7     1 C6
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H10    1 O1
CONECT      H11    1 C10
CONECT      HXT    1 OXT
CONECT      H2     1 N
END   
HET    VLT             28
HETNAM     VLT (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid
FORMUL      VLT    C11 H13 N1 O3

RESIDUE   VM1     21
CONECT      O1A    1 C1B
CONECT      C1B    3 O1A  O1C  C1G
CONECT      O1C    2 C1B HO1C
CONECT      S1D    2 C1E  C1J
CONECT      C1E    3 S1D  C1F  H1E
CONECT      C1F    3 C1E  C1K  H1F
CONECT      C1G    3 C1B  C1H  C1L
CONECT      C1H    3 C1G  C1I  H1H
CONECT      C1I    3 C1H  C1J  C1N
CONECT      C1J    3 S1D  C1I  C1K
CONECT      C1K    3 C1F  C1J  H1K
CONECT      C1L    3 C1G  N1M  H1L
CONECT      N1M    2 C1L  C1N
CONECT      C1N    3 C1I  N1M  H1N
CONECT     HO1C    1 O1C
CONECT      H1E    1 C1E
CONECT      H1F    1 C1F
CONECT      H1H    1 C1H
CONECT      H1K    1 C1K
CONECT      H1L    1 C1L
CONECT      H1N    1 C1N
END   
HET    VM1             21
HETSYN     VM1 5-thiophen-2-ylpyridine-3-carboxylic acid, 5-(thien-2-y
HETSYN   2 VM1 l)nicotinic acid
HETNAM     VM1 5-(2-thienyl)nicotinic acid
FORMUL      VM1    C10 H7 N1 O2 S1

RESIDUE   VME     22
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    O2
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CM     4 O2  HMC1 HMC2 HMC3
CONECT      O2     2 C    CM
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
END   
HET    VME             22
HETSYN     VME O-METHYLVALINE
HETNAM     VME METHYL L-VALINATE
FORMUL      VME    C6 H13 N1 O2

RESIDUE   VMP     47
CONECT      C10    3 C11  C9   H10
CONECT      C11    3 C10  C24  C12
CONECT      C24    3 C11  C26  H24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C26  C25  H27
CONECT      C25    3 C27  C12  H25
CONECT      C12    3 C11  C25  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C9     3 C10  C14  C8
CONECT      C8     3 C9   O8   N2
CONECT      O8     1 C8
CONECT      N2     3 C8   C7   H2
CONECT      C7     3 N2   O7   N1
CONECT      O7     1 C7
CONECT      N1     3 C7   C1   H1
CONECT      C1     4 N1   O5   C2   HA
CONECT      O5     2 C1   C5
CONECT      C5     4 O5   C6   C4   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HC
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HD
CONECT      C2     4 C1   C3   O2   HB
CONECT      O2     2 C2   H2A
CONECT      H10    1 C10
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H25    1 C25
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H2     1 N2
CONECT      H1     1 N1
CONECT      HA     1 C1
CONECT      HB     1 C2
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HC     1 O4
CONECT      H3     1 C3
CONECT      HD     1 O3
CONECT      H2A    1 O2
END   
HET    VMP             47
HETNAM     VMP N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxida
HETNAM   2 VMP nyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide
FORMUL      VMP    C18 H20 N2 O7

RESIDUE   VMS     53
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CB     4 CG2  CG1  CA   HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   H    H2
CONECT      C      3 CA   O    NAS
CONECT      O      1 C
CONECT      NAS    3 C    SBD  HAS
CONECT      SBD    4 NAS  OAZ  OBC  O5'
CONECT      OAZ    1 SBD
CONECT      OBC    1 SBD
CONECT      O5'    2 SBD  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H1
CONECT      O2'    2 C2'  H2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H3
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HAS    1 NAS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H1     1 C2'
CONECT      H2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H3     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    VMS             53
HETNAM     VMS 5'O-[N-(L-VALYL)SULPHAMOYL]ADENOSINE
FORMUL      VMS    C15 H23 N7 O7 S1

RESIDUE   VMX     47
CONECT      S      4 C1S  O2S  O3S  N5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C10    4 C11  C1S  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11 HN12 HN1A
CONECT      C1S    4 S    C10  H1S H1SA
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2S    1 S
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3S    1 S
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  N5'  H5' H5'A
CONECT      N5'    3 S    C5' HN5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H1S    1 C1S
CONECT     H1SA    1 C1S
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HN5'    1 N5'
END   
HET    VMX             47
HETNAM     VMX 5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
FORMUL      VMX    C13 H21 N7 O5 S1

RESIDUE   VMY     45
CONECT      F1     1 C13
CONECT      C13    3 F1   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  F    C12
CONECT      F      1 C17
CONECT      C12    3 C13  C17  C11
CONECT      C11    4 C12  N4  H111 H112
CONECT      N4     3 C11  C10  N5
CONECT      C10    3 N4   C9   H10
CONECT      C9     3 C10  C8   H9
CONECT      N5     2 N4   C8
CONECT      C8     3 C9   N5   N3
CONECT      N3     3 C8   C7   H3
CONECT      C7     3 N3   N2   S1
CONECT      N2     2 C7   N1
CONECT      N1     2 N2   C6
CONECT      S1     2 C7   C6
CONECT      C6     3 N1   S1   C4
CONECT      C4     4 C6   C5   O    C3
CONECT      C5     4 C4  H51C H52C H53C
CONECT      O      2 C4   H
CONECT      C3     3 C4   S    N
CONECT      S      2 C3   C2
CONECT      C2     3 S    C1   H2
CONECT      N      2 C3   C1
CONECT      C1     3 C2   N    C
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H      1 O
CONECT      H2     1 C2
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
END   
HET    VMY             45
HETNAM     VMY (1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMIN
HETNAM   2 VMY O}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)
HETNAM   3 VMY ETHANOL
FORMUL      VMY    C18 H16 F2 N6 O1 S2

RESIDUE   VN3      4
CONECT      V      3 O1   O2   O3
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
END   
HET    VN3              4
HETSYN     VN3 METAVANADATE
HETNAM     VN3 VANADATE ION
FORMUL      VN3    O3 V1 1-

RESIDUE   VN4      4
CONECT      V      3 O1   O2   O3
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
END   
HET    VN4              4
HETNAM     VN4 oxido(dioxo)vanadium
FORMUL      VN4    O3 V1 1-

RESIDUE   VNF     49
CONECT      OAA    1 CAV
CONECT     CLAB    1 CAW
CONECT      CAC    3 CAD  CAE  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAC  CAH  HAE
CONECT      CAF    3 CAQ  NAT  HAF
CONECT      CAG    3 CAD  CBA  HAG
CONECT      CAH    3 CAE  CBA  HAH
CONECT      CAI    3 CAM  CAW  HAI
CONECT      CAJ    3 CAN  CAW  HAJ
CONECT      CAK    3 CAO  CAX  HAK
CONECT      CAL    3 CAP  CAX  HAL
CONECT      CAM    3 CAI  CAY  HAM
CONECT      CAN    3 CAJ  CAY  HAN
CONECT      CAO    3 CAK  CAZ  HAO
CONECT      CAP    3 CAL  CAZ  HAP
CONECT      CAQ    3 CAF  NBC  HAQ
CONECT      CAR    3 NAT  NBC  HAR
CONECT      CAS    4 CBB  NBC  HAS HASA
CONECT      NAT    2 CAF  CAR
CONECT      NAU    3 CAV  CBB HNAU
CONECT      CAV    3 OAA  NAU  CAX
CONECT      CAW    3CLAB  CAI  CAJ
CONECT      CAX    3 CAK  CAL  CAV
CONECT      CAY    3 CAM  CAN  CAZ
CONECT      CAZ    3 CAO  CAP  CAY
CONECT      CBA    3 CAG  CAH  CBB
CONECT      CBB    4 CAS  NAU  CBA  HBB
CONECT      NBC    3 CAQ  CAR  CAS
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAU    1 NAU
CONECT      HBB    1 CBB
END   
HET    VNF             49
HETNAM     VNF 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]bi
HETNAM   2 VNF phenyl-4-carboxamide
FORMUL      VNF    C24 H20 Cl1 N3 O1

RESIDUE   VNI     54
CONECT      O1     1 C1
CONECT      C1     3 O1   N1   C13
CONECT      N1     3 C1   C2   HN1
CONECT      C2     4 N1   C3   C7   H2
CONECT      C3     4 C2   N2   H3   H3A
CONECT      N2     3 C3   C4   C6
CONECT      C4     3 N2   C5   H4
CONECT      C5     3 C4   N3   H5
CONECT      N3     2 C5   C6
CONECT      C6     3 N2   N3   H6
CONECT      C7     3 C2   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   CL1  C11
CONECT      CL1    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  CL2
CONECT      CL2    1 C12
CONECT      C13    3 C1   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C16  N4   O2
CONECT      N4     2 C19  N5
CONECT      N5     2 N4   C20
CONECT      C20    3 N5   O2   C21
CONECT      O2     2 C19  C20
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    VNI             54
HETNAM     VNI N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethy
HETNAM   2 VNI l]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
FORMUL      VNI    C26 H19 Cl2 N5 O2

RESIDUE   VNL     19
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  HO1
CONECT      CO2    3 C1   CM2  HO2
CONECT      CM1    3 CO1  CZ   HM1
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM   HV1  HV2  HV3
CONECT      O1     1 CC
CONECT      O2     1 CC
CONECT      O3     2 CZ   HO3
CONECT      HO1    1 CO1
CONECT      HO2    1 CO2
CONECT      HM1    1 CM1
CONECT      HV1    1 CV
CONECT      HV2    1 CV
CONECT      HV3    1 CV
CONECT      HO3    1 O3
END   
HET    VNL             19
HETSYN     VNL vanillate
HETNAM     VNL 4-HYDROXY-3-METHOXYBENZOATE
FORMUL      VNL    C8 H7 O4 1-

RESIDUE   VNP     46
CONECT      O2G    2 PG   H2G
CONECT      PG     4 O2G  O3G  O1G  N3B
CONECT      O3G    1 PG
CONECT      O1G    2 PG   H1G
CONECT      N3B    3 PG   PB   H3B
CONECT      PB     4 N3B  O2B  O1B  O1
CONECT      O2B    1 PB
CONECT      O1B    2 PB   H1B
CONECT      O1     2 PB   C7
CONECT      C7     4 O1   C12  H71  H72
CONECT      C12    4 C7   C11 H121 H122
CONECT      C11    3 C12  C10  S1
CONECT      C10    3 C11  CM4  N5
CONECT      CM4    4 C10 HM41 HM42 HM43
CONECT      S1     2 C11  C9
CONECT      C9     3 S1   N5   H9
CONECT      N5     3 C10  C9   C7A
CONECT      C7A    4 N5   C5A H7A1 H7A2
CONECT      C5A    3 C7A  C6A  C4A
CONECT      C6A    3 C5A  N1A  H6A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  CM2  N3A
CONECT      CM2    4 C2A HM21 HM22 HM23
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 C5A  N3A  N4A
CONECT      N4A    3 C4A H4A1 H4A2
xxCONECT      H2G    1 O2G
xxCONECT      H1G    1 O1G
CONECT      H3B    1 N3B
xxCONECT      H1B    1 O1B
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H9     1 C9
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT      H6A    1 C6A
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4A1    1 N4A
CONECT     H4A2    1 N4A
END   
HET    VNP             46
HETSYN     VNP THIAMIN-PNP; [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)ME
HETSYN   2 VNP THYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL
HETSYN   3 VNP ]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID
HETNAM     VNP 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDRO
HETNAM   2 VNP XY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-TH
HETNAM   3 VNP IAZOL-3-IUM
FORMUL      VNP    C12 H20 N5 O6 P2 S1 1+

RESIDUE   VNR     81
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     3 C4A  C5A  HN5
CONECT      C6     3 C7   C5A  H6
CONECT      C7     3 C6   C8   C7M
CONECT      C8     3 C7   C9   C8M
CONECT      C9     3 C8   C9A  H9
CONECT      C1'    4 N10  C2'  H1' H1'A
CONECT      C10    3 N1   N10  C4A
CONECT      N10    3 C1'  C10  C9A
CONECT      C11    4 C14  C4A  H11 H11A
CONECT      C12    4 C13  O15  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C11  C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      O15    2 C12  P99
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O22    1 P55
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O33    2 P55 HO33
CONECT      O3P    1 P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      O44    2 P55 HO44
CONECT      C4A    4 C4   N5   C10  C11
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      P55    4 O22  O33  O44  O66
CONECT      C5A    3 N5   C6   C9A
CONECT      O66    2 P55  P99
CONECT      O77    2 P99 HO77
CONECT      C7M    4 C7   H7M H7MA H7MB
CONECT      O88    1 P99
CONECT      C8M    4 C8   H8M H8MA H8MB
CONECT      P99    4 O15  O66  O77  O88
CONECT      C9A    3 C9   N10  C5A
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HO33    1 O33
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
xxCONECT     HO44    1 O44
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HO77    1 O77
CONECT      H7M    1 C7M
CONECT     H7MA    1 C7M
CONECT     H7MB    1 C7M
CONECT      H8M    1 C8M
CONECT     H8MA    1 C8M
CONECT     H8MB    1 C8M
END   
HET    VNR             81
HETNAM     VNR 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonoo
HETNAM   2 VNR xy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4
HETNAM   3 VNR -dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5
HETNAM   4 VNR -O-phosphono-D-ribitol
FORMUL      VNR    C23 H35 N4 O16 P3

RESIDUE   VNT     53
CONECT      CBA    3 CAQ  CBE  CLC
CONECT      CAQ    3 CBA  CAZ  H1
CONECT      CAZ    3 CAQ  CAI  CLB
CONECT      CAI    3 CAZ  CAN  H2
CONECT      CAN    3 CAI  CBE  H3
CONECT      CBE    3 CBA  CAN  CBH
CONECT      CBH    4 CBE  CAR  NAW  H4
CONECT      CAR    4 CBH  NBI  H5   H6
CONECT      NBI    3 CAR  NAT  CAP
CONECT      NAT    2 NBI  CAO
CONECT      CAO    3 NAT  NAS  H7
CONECT      NAS    2 CAO  CAP
CONECT      CAP    3 NBI  NAS  H8
CONECT      NAW    3 CBH  CAY  H9
CONECT      CAY    3 NAW  OAA  CBB
CONECT      OAA    1 CAY
CONECT      CBB    3 CAY  CAJ  CAK
CONECT      CAJ    3 CBB  CAL  H10
CONECT      CAL    3 CAJ  CBD  H11
CONECT      CAK    3 CBB  CAM  H12
CONECT      CAM    3 CAK  CBD  H13
CONECT      CBD    3 CAL  CAM  CBG
CONECT      CBG    3 CBD  OAX  NAV
CONECT      OAX    2 CBG  CBF
CONECT      NAV    2 CBG  NAU
CONECT      NAU    2 NAV  CBF
CONECT      CBF    3 OAX  NAU  CBC
CONECT      CBC    3 CBF  CAG  CAH
CONECT      CAG    3 CBC  CAE  H14
CONECT      CAE    3 CAG  CAD  H15
CONECT      CAD    3 CAE  CAF  H16
CONECT      CAF    3 CAD  CAH  H17
CONECT      CAH    3 CBC  CAF  H18
CONECT      CLC    1 CBA
CONECT      CLB    1 CAZ
CONECT      H1     1 CAQ
CONECT      H2     1 CAI
CONECT      H3     1 CAN
CONECT      H4     1 CBH
CONECT      H5     1 CAR
CONECT      H6     1 CAR
CONECT      H7     1 CAO
CONECT      H8     1 CAP
CONECT      H9     1 NAW
CONECT      H10    1 CAJ
CONECT      H11    1 CAL
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 CAG
CONECT      H15    1 CAE
CONECT      H16    1 CAD
CONECT      H17    1 CAF
CONECT      H18    1 CAH
END   
HET    VNT             53
HETNAM     VNT N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl
HETNAM   2 VNT )ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
FORMUL      VNT    C25 H18 Cl2 N6 O2

RESIDUE   VO1     36
CONECT      C1     3 N2   S5   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   S5   H1
CONECT      S5     2 C1   C4
CONECT      C6     4 C3   H2   H3   H4
CONECT      N7     3 C1   C8   H5
CONECT      C8     3 N7   N9   C13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C11  C13  H8
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H9   H10
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H11
CONECT      C18    3 C17  C19  H12
CONECT      C19    3 C18  C20  H13
CONECT      C20    3 C19  C21  H14
CONECT      C21    3 C16  C20  H15
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C15
CONECT      H10    1 C15
CONECT      H11    1 C17
CONECT      H12    1 C18
CONECT      H13    1 C19
CONECT      H14    1 C20
CONECT      H15    1 C21
END   
HET    VO1             36
HETNAM     VO1 3-(benzyloxy)-N-(4-methyl-1,3-thiazol-2-yl)pyridin-2-am
HETNAM   2 VO1 ine
FORMUL      VO1    C16 H15 N3 O1 S1

RESIDUE   VO2     39
CONECT      C1     3 N2   S5   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   S5   H1
CONECT      S5     2 C1   C4
CONECT      C6     4 C3   H2   H3   H4
CONECT      N7     3 C1   C8   H5
CONECT      C8     3 N7   N9   C13
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H6
CONECT      C11    3 C10  C12  C28
CONECT      C12    3 C11  C13  H7
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  H8   H9
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 C16  C18  H10
CONECT      C18    3 C17  C19  H11
CONECT      C19    3 C18  C20  H12
CONECT      C20    3 C19  C21  H13
CONECT      C21    3 C16  C20  H14
CONECT      C28    4 C11  H15  H16  H17
CONECT      H1     1 C4
CONECT      H2     1 C6
CONECT      H3     1 C6
CONECT      H4     1 C6
CONECT      H5     1 N7
CONECT      H6     1 C10
CONECT      H7     1 C12
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C17
CONECT      H11    1 C18
CONECT      H12    1 C19
CONECT      H13    1 C20
CONECT      H14    1 C21
CONECT      H15    1 C28
CONECT      H16    1 C28
CONECT      H17    1 C28
END   
HET    VO2             39
HETNAM     VO2 3-(benzyloxy)-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)pyr
HETNAM   2 VO2 idin-2-amine
FORMUL      VO2    C17 H17 N3 O1 S1

RESIDUE   VO3     17
CONECT      V1     4 O0   O1   O30  O3
CONECT      O0     1 V1
CONECT      O1     1 V1
CONECT      O30    1 V1
CONECT      V2     4 O2   O3   O4   O6
CONECT      O2     1 V2
CONECT      O3     2 V1   V2
CONECT      O4     1 V2
CONECT      V3     4 O5   O6   O7   O8
CONECT      O5     1 V3
CONECT      O6     2 V2   V3
CONECT      O7     1 V3
CONECT      V4     4 O8   O10  O11  O00
CONECT      O8     2 V3   V4
CONECT      O10    1 V4
CONECT      O11    1 V4
CONECT      O00    1 V4
END   
HET    VO3             17
HETNAM     VO3 TETRAMETAVANADATE
FORMUL      VO3    O13 V4 6-

RESIDUE   VO4      5
CONECT      V      4 O1   O2   O3   O4
CONECT      O1     1 V
CONECT      O2     1 V
CONECT      O3     1 V
CONECT      O4     1 V
END   
HET    VO4              5
HETNAM     VO4 VANADATE ION
FORMUL      VO4    O4 V1 3-

RESIDUE   VOL     20
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   CH2  HA
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB   HG1  HG2  HG3
CONECT      CG2    4 CB   H21  H22  H23
CONECT      CH2    4 CA   OH   HH1  HH2
CONECT      OH     2 CH2  HH
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG1    1 CG1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT      H21    1 CG2
CONECT      H22    1 CG2
CONECT      H23    1 CG2
CONECT      HH1    1 CH2
CONECT      HH2    1 CH2
CONECT      HH     1 OH
END   
HET    VOL             20
HETNAM     VOL L-VALINOL
FORMUL      VOL    C5 H13 N1 O1

RESIDUE   VOR     39
CONECT      F1     1 C16
CONECT      F2     1 C18
CONECT      F3     1 C22
CONECT      O4     2 C10  HO4
CONECT      N5     3 N7   C12  C21
CONECT      N6     2 C15  C24
CONECT      N7     2 N5   C25
CONECT      N8     2 C21  C25
CONECT      N9     2 C23  C24
CONECT      C10    4 O4   C11  C12  C13
CONECT      C11    4 C10  C14  C15  H11
CONECT      C12    4 N5   C10  H12 H12A
CONECT      C13    3 C10  C16  C17
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C15    3 N6   C11  C18
CONECT      C16    3 F1   C13  C19
CONECT      C17    3 C13  C20  H17
CONECT      C18    3 F2   C15  C23
CONECT      C19    3 C16  C22  H19
CONECT      C20    3 C17  C22  H20
CONECT      C21    3 N5   N8   H21
CONECT      C22    3 F3   C19  C20
CONECT      C23    3 N9   C18  H23
CONECT      C24    3 N6   N9   H24
CONECT      C25    3 N7   N8   H25
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    VOR             39
HETNAM     VOR (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-y
HETNAM   2 VOR l)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
FORMUL      VOR    C16 H14 F3 N5 O1

RESIDUE   VPF     66
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     3 C3   O3   N
CONECT      O3     1 C4
CONECT      N      3 C4   CA   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    N1
CONECT      O      1 C
CONECT      CB     4 CA   CG1  CG2  HB
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      N1     3 C    CA1  CD
CONECT      CA1    4 N1   C5   CB1  HA1
CONECT      C5     3 CA1  O4   N2
CONECT      O4     1 C5
CONECT      CB1    4 CA1  CG   HB2  HB3
CONECT      CG     4 CB1  CD   HG2  HG3
CONECT      CD     4 N1   CG   HD2  HD3
CONECT      O2P    2 P   HOP2
CONECT      P      4 O2P  O1P  CA2  OGG
CONECT      O1P    1 P
CONECT      CA2    4 P    CB2  N2   HA2
CONECT      CB2    4 CA2  CG3  HB1 HB21
CONECT      CG3    3 CB2  CD2  CD1
CONECT      CD2    3 CG3  CE2 HD21
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HZ
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG3  CE1  HD1
CONECT      N2     3 C5   CA2  HN2
CONECT      OGG    2 P    H1
CONECT      HO2    1 O2
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT      HA1    1 CA1
CONECT      HB2    1 CB1
CONECT      HB3    1 CB1
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
xxCONECT     HOP2    1 O2P
CONECT      HA2    1 CA2
CONECT      HB1    1 CB2
CONECT     HB21    1 CB2
CONECT     HD21    1 CD2
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      HN2    1 N2
CONECT      H1     1 OGG
END   
HET    VPF             66
HETNAM     VPF N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosp
HETNAM   2 VPF honoethyl]-L-prolinamide
FORMUL      VPF    C22 H32 N3 O8 P1

RESIDUE   VPP     66
CONECT      S      2 C17  C19
CONECT      O01    2 C01  H1
CONECT      O02    1 C04
CONECT      O03    2 C04  H2
CONECT      O06    1 C21
CONECT      O04    1 C06
CONECT      O05    1 C11
CONECT      O      1 C14
CONECT      N02    3 C17  C18  H3
CONECT      N03    3 C20  C21  H5
CONECT      N04    3 CA   C06  H6
CONECT      N01    3 C06  C09  C11
CONECT      N      3 C10  C14  C15
CONECT      C17    4 S    N02  C20  H7
CONECT      C19    4 S    C18  C02  C03
CONECT      C18    4 N02  C19  C04  H8
CONECT      C20    4 N03  C17  C01  H9
CONECT      C01    3 O01  C20  O07
CONECT      C02    4 C19  H10  H11  H12
CONECT      C03    4 C19  H13  H14  H15
CONECT      C04    3 O02  O03  C18
CONECT      C21    3 O06  N03  CA
CONECT      CA     4 N04  C21  C05  H16
CONECT      C05    3 CA   C07  C08
CONECT      C06    3 O04  N04  N01
CONECT      C07    3 C05  C12  H17
CONECT      C08    3 C05  C13  H18
CONECT      C09    4 N01  C10  H19  H20
CONECT      C10    4 N    C09  H21  H22
CONECT      C11    3 O05  N01  C14
CONECT      C12    3 C07  C16  H23
CONECT      C13    3 C08  C16  H24
CONECT      C14    3 O    N    C11
CONECT      C15    4 N    C    H25  H26
CONECT      C16    3 C12  C13  H27
CONECT      C      4 C15  H28  H29  H30
CONECT      O07    1 C01
CONECT      H1     1 O01
CONECT      H2     1 O03
CONECT      H3     1 N02
CONECT      H5     1 N03
CONECT      H6     1 N04
CONECT      H7     1 C17
CONECT      H8     1 C18
CONECT      H9     1 C20
CONECT      H10    1 C02
CONECT      H11    1 C02
CONECT      H12    1 C02
CONECT      H13    1 C03
CONECT      H14    1 C03
CONECT      H15    1 C03
CONECT      H16    1 CA
CONECT      H17    1 C07
CONECT      H18    1 C08
CONECT      H19    1 C09
CONECT      H20    1 C09
CONECT      H21    1 C10
CONECT      H22    1 C10
CONECT      H23    1 C12
CONECT      H24    1 C13
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C
CONECT      H29    1 C
CONECT      H30    1 C
END   
HET    VPP             66
HETSYN     VPP (5S)-Penicilloic Acid
HETNAM     VPP (2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe
HETNAM   2 VPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]
HETNAM   3 VPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
FORMUL      VPP    C23 H29 N5 O8 S1

RESIDUE   VPR     27
CONECT      C5     4 C4   H51  H52  H53
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   C3A  C1   H2
CONECT      C3A    4 C2   C4A H3A1 H3A2
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A H5A1 H5A2 H5A3
CONECT      C1     3 C2   N    O
CONECT      N      3 C1   HN1  HN2
CONECT      O      1 C1
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H2     1 C2
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5A3    1 C5A
CONECT      HN1    1 N
CONECT      HN2    1 N
END   
HET    VPR             27
HETSYN     VPR VALPROMIDE
HETNAM     VPR 2-PROPYLPENTANAMIDE
FORMUL      VPR    C8 H17 N1 O1

RESIDUE   VPU     53
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   CAH  H1   H1A
CONECT      CAH    4 C1   CAG  HAH HAHA
CONECT      CAG    3 CAH  OAN  NAI
CONECT      OAN    1 CAG
CONECT      NAI    3 CAG  CAB HNAI
CONECT      CAB    4 NAI  CAC  CAA  HAB
CONECT      CAC    4 CAB  OAJ  CAD  HAC
CONECT      OAJ    2 CAC HOAJ
CONECT      CAD    4 CAC  OAK  CAE  HAD
CONECT      OAK    2 CAD HOAK
CONECT      CAE    4 CAD  CAF  OAL  HAE
CONECT      CAF    4 CAE  OAM  HAF HAFA
CONECT      OAM    2 CAF HOAM
CONECT      OAL    2 CAE  CAA
CONECT      CAA    3 CAB  OAL  NAY
CONECT      NAY    2 CAA  OAQ
CONECT      OAQ    2 NAY  CAP
CONECT      CAP    3 OAQ  OAR  NAO
CONECT      OAR    1 CAP
CONECT      NAO    3 CAP  CAS HNAO
CONECT      CAS    3 NAO  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HNAI    1 NAI
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HOAJ    1 OAJ
CONECT      HAD    1 CAD
CONECT     HOAK    1 OAK
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HOAM    1 OAM
CONECT     HNAO    1 NAO
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    VPU             53
HETSYN     VPU N-Valeryl-PUGNAc
HETNAM     VPU [[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pent
HETNAM   2 VPU anoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
FORMUL      VPU    C18 H25 N3 O7

RESIDUE   VPX     69
CONECT      CAA    4 CAO  H1   H2   H3
CONECT      CAO    4 CAA  OAV  H4   H5
CONECT      OAV    2 CAO  CAX
CONECT      CAX    3 OAV  OAC  NAU
CONECT      OAC    1 CAX
CONECT      NAU    3 CAX  CBE  H6
CONECT      CBE    4 NAU  CAR  CAP  H7
CONECT      CAR    4 CBE  CBG  H8   H9
CONECT      CAP    4 CBE  CAQ  H10  H11
CONECT      CAQ    4 CAP  CBI  H12  H13
CONECT      CBI    4 CAQ  CBG  CBF  H14
CONECT      CBG    4 CAR  CBI  CAS  H15
CONECT      CAS    4 CBG  CBH  H16  H17
CONECT      CBH    4 CAS  CAY  CBJ  H18
CONECT      CAY    3 CBH  OAD  OAW
CONECT      OAD    1 CAY
CONECT      OAW    2 CAY  CBD
CONECT      CBD    4 OAW  CAB  CBJ  H19
CONECT      CAB    4 CBD  H20  H21  H22
CONECT      CBJ    4 CBH  CBD  CBF  H23
CONECT      CBF    4 CBI  CBJ  CAG  H24
CONECT      CAG    3 CBF  CAF  H25
CONECT      CAF    3 CAG  CBA  H27
CONECT      CBA    3 CAF  CAK  NAT
CONECT      CAK    3 CBA  CAL  H29
CONECT      CAL    3 CAK  CBB  H30
CONECT      NAT    2 CBA  CAM
CONECT      CAM    3 NAT  CBB  H31
CONECT      CBB    3 CAL  CAM  CBC
CONECT      CBC    3 CBB  CAN  CAJ
CONECT      CAN    3 CBC  CAZ  H32
CONECT      CAZ    3 CAN  FAE  CAI
CONECT      FAE    1 CAZ
CONECT      CAI    3 CAZ  CAH  H33
CONECT      CAH    3 CAI  CAJ  H34
CONECT      CAJ    3 CBC  CAH  H35
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAO
CONECT      H5     1 CAO
CONECT      H6     1 NAU
CONECT      H7     1 CBE
CONECT      H8     1 CAR
CONECT      H9     1 CAR
CONECT      H10    1 CAP
CONECT      H11    1 CAP
CONECT      H12    1 CAQ
CONECT      H13    1 CAQ
CONECT      H14    1 CBI
CONECT      H15    1 CBG
CONECT      H16    1 CAS
CONECT      H17    1 CAS
CONECT      H18    1 CBH
CONECT      H19    1 CBD
CONECT      H20    1 CAB
CONECT      H21    1 CAB
CONECT      H22    1 CAB
CONECT      H23    1 CBJ
CONECT      H24    1 CBF
CONECT      H25    1 CAG
CONECT      H27    1 CAF
CONECT      H29    1 CAK
CONECT      H30    1 CAL
CONECT      H31    1 CAM
CONECT      H32    1 CAN
CONECT      H33    1 CAI
CONECT      H34    1 CAH
CONECT      H35    1 CAJ
END   
HET    VPX             69
HETSYN     VPX vorapaxar
HETNAM     VPX ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluoro
HETNAM   2 VPX phenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydron
HETNAM   3 VPX aphtho[2,3-c]furan-6-yl]carbamate
FORMUL      VPX    C29 H33 F1 N2 O4

RESIDUE    VR     22
CONECT      C4     4 C3  H41C H42C H43C
CONECT      C3     4 C4   C5   C2   H3
CONECT      C5     4 C3  H51C H52C H53C
CONECT      C2     4 C3   O2  H21C H22C
CONECT      O2     2 C2   P1
CONECT      P1     4 O2   C1   O1   O3
CONECT      C1     4 P1  H11C H12C H13C
CONECT      O1     1 P1
CONECT      O3     2 P1   H30
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
xxCONECT      H30    1 O3
END   
HET    VR              22
HETNAM     VR  2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE
FORMUL      VR     C5 H13 O3 P1

RESIDUE   VR0     33
CONECT      C1     4 NH3  H5   H4   H3
CONECT      NH2    2 CZ  HH22
CONECT      O1     1 C6
CONECT      O      1 C
CONECT      CG     4 CD   CB   HG2  HG3
CONECT      CD     4 CG   NE   HD2  HD3
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      NH3    3 C1   C6  HH33
CONECT      NE     3 CD   CZ   HE
CONECT      NH1    3 CZ   C6  HH11
CONECT      N      3 CA   H2   H
CONECT      CZ     3 NH2  NE   NH1
CONECT      C6     3 O1   NH3  NH1
CONECT      C      3 O    CA   OXT
CONECT      CA     4 CB   N    C    HA
CONECT      H5     1 C1
CONECT      H4     1 C1
CONECT      H3     1 C1
CONECT     HH22    1 NH2
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT     HH33    1 NH3
CONECT      HE     1 NE
CONECT     HH11    1 NH1
CONECT      H2     1 N
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HA     1 CA
CONECT      HXT    1 OXT
END   
HET    VR0             33
HETNAM     VR0 N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
FORMUL      VR0    C8 H17 N5 O3

RESIDUE   VR1     57
CONECT      C1     3 C2   O5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C1   C4
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C4   C9   H81
CONECT      C9     3 C8   C10  S13
CONECT      C10    3 C9   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  S13  N15
CONECT      S13    2 C9   C12
CONECT      O14    1 C10
CONECT      N15    3 C12  C16 HN15
CONECT      C16    4 N15  C17  C21  H16
CONECT      C17    3 C16  O18  N19
CONECT      O18    1 C17
CONECT      N19    3 C17  S20 HN19
CONECT      S20    4 N19  O28  O29  C30
CONECT      C21    3 C16  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      F      1 C24
CONECT      O28    1 S20
CONECT      O29    1 S20
CONECT      C30    3 S20  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  N36
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      N36    3 C33  O37  O38
CONECT      O37    1 N36
CONECT      O38    1 N36
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    VR1             57
HETNAM     VR1 (2S)-2-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-
HETNAM   2 VR1 DIHYDRO-1,3-THIAZOL-2-YL}AMINO)-2-(4-FLUOROPHENYL)-N-[(
HETNAM   3 VR1 4-NITROPHENYL)SULFONYL]ACETAMIDE
FORMUL      VR1    C24 H19 F1 N4 O7 S2

RESIDUE   VRA     51
CONECT      C1     3 C2   C6   F15
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   I14
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C2   C8   HN7
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  N18
CONECT      C10    3 C9   C11  O30
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  F17
CONECT      C13    3 C8   C12  F16
CONECT      I14    1 C5
CONECT      F15    1 C1
CONECT      F16    1 C13
CONECT      F17    1 C12
CONECT      N18    3 C9   S19 HN18
CONECT      S19    4 N18  O20  O21  C22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      C22    4 S19  C23  C24  C25
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C22  C23  H24 H24A
CONECT      C25    4 C22  C26  H25 H25A
CONECT      C26    4 C25  C27  O29  H26
CONECT      C27    4 C26  O28  H27 H27A
CONECT      O28    2 C27 HO28
CONECT      O29    2 C26 HO29
CONECT      O30    2 C10  C31
CONECT      C31    4 O30  H31 H31A H31B
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H11    1 C11
CONECT     HN18    1 N18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HO28    1 O28
CONECT     HO29    1 O29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
END   
HET    VRA             51
HETNAM     VRA N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-meth
HETNAM   2 VRA oxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulf
HETNAM   3 VRA onamide
FORMUL      VRA    C19 H20 F3 I1 N2 O5 S1

RESIDUE   VRB     85
CONECT      C01    4 C02  H1   H2   H3
CONECT      C02    4 C01  C03  H4   H5
CONECT      C03    3 C02  C04  C09
CONECT      C04    3 C03  C05  C06
CONECT      C05    4 C04  H6   H7   H8
CONECT      C06    3 C04  O07  N08
CONECT      O07    1 C06
CONECT      N08    3 C06  C09  H9
CONECT      C09    4 C03  N08  C10  H10
CONECT      C10    4 C09  C11  H11  H12
CONECT      C11    3 C10  C12  N38
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13  H14  H15
CONECT      C14    3 C12  C15  C39
CONECT      C15    3 C14  C16  N38
CONECT      C16    4 C15  C17  H16  H17
CONECT      C17    3 C16  C18  N26
CONECT      C18    3 C17  C19  C24
CONECT      C19    4 C18  C20  H18  H19
CONECT      C20    4 C19  C21  H20  H21
CONECT      C21    3 C20  O22  O23
CONECT      O22    2 C21  H22
CONECT      O23    1 C21
CONECT      C24    3 C18  C25  C37
CONECT      C25    3 C24  N26  C27
CONECT      N26    3 C17  C25  H23
CONECT      C27    3 C25  C28  H24
CONECT      C28    3 C27  N29  C33
CONECT      N29    3 C28  C30 H421
CONECT      C30    3 N29  O31  C32
CONECT      O31    1 C30
CONECT      C32    3 C30  C33  C35
CONECT      C33    3 C28  C32  C34
CONECT      C34    4 C33  H26  H27  H28
CONECT      C35    4 C32  C36  H29  H30
CONECT      C36    4 C35  H31  H32  H33
CONECT      C37    4 C24  H34  H35  H36
CONECT      N38    3 C11  C15  H37
CONECT      C39    4 C14  C40  H38  H39
CONECT      C40    4 C39  C41  H40  H41
CONECT      C41    3 C40  O42  O43
CONECT      O42    2 C41  H42
CONECT      O43    1 C41
CONECT      H1     1 C01
CONECT      H2     1 C01
CONECT      H3     1 C01
CONECT      H4     1 C02
CONECT      H5     1 C02
CONECT      H6     1 C05
CONECT      H7     1 C05
CONECT      H8     1 C05
CONECT      H9     1 N08
CONECT      H10    1 C09
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C19
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 O22
CONECT      H23    1 N26
CONECT      H26    1 C34
CONECT      H27    1 C34
CONECT      H28    1 C34
CONECT      H29    1 C35
CONECT      H30    1 C35
CONECT      H31    1 C36
CONECT      H32    1 C36
CONECT      H33    1 C36
CONECT      H34    1 C37
CONECT      H35    1 C37
CONECT      H36    1 C37
CONECT      H37    1 N38
CONECT      H38    1 C39
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C40
CONECT      H42    1 O42
CONECT      H24    1 C27
CONECT     H421    1 N29
END   
HET    VRB             85
HETSYN     VRB 3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrr
HETSYN   2 VRB ol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanyl
HETSYN   3 VRB idene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl
HETSYN   4 VRB )-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-
HETSYN   5 VRB yl]propanoic acid
HETNAM     VRB Phycoviolobilin, blue light-absorbing form
FORMUL      VRB    C33 H42 N4 O6

RESIDUE   VRG     74
CONECT      CBB    3 OAE  CAB  NAZ
CONECT      OAE    1 CBB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      CAA    4 NAW  HAA HAAA HAAB
CONECT      NAD    2 CBD HNAD
CONECT      OAH    1 CBF
CONECT      OAJ    1 CBH
CONECT      CAR    4 CAS  CAT  HAR HARA
CONECT      CAS    4 CAR  NAX  HAS HASA
CONECT      CAT    4 CAR  CBK  HAT HATA
CONECT      NAW    3 CAA  CBF HNAW
CONECT      NAX    3 CAS  CBD HNAX
CONECT      NAY    3 CBD  CBF HNAY
CONECT      NAZ    3 CBB  CBK HNAZ
CONECT      CBD    3 NAD  NAX  NAY
CONECT      CBF    3 OAH  NAW  NAY
CONECT      CBH    3 OAJ  CBK  NBM
CONECT      CBK    4 CAT  NAZ  CBH  HBK
CONECT      CAC    4 NBM  HAC HACA HACB
CONECT      NBM    3 CBH  CAC  CBL
CONECT      CBL    4 NBM  CBG  CAV  HBL
CONECT      CBG    3 CBL  OAI  N
CONECT      OAI    1 CBG
CONECT      CAV    4 CBL  CBI  HAV HAVA
CONECT      CBI    3 CAV  CAQ  CAP
CONECT      CAQ    3 CBI  CAO  HAQ
CONECT      CAO    3 CAQ  CAM  HAO
CONECT      CAM    3 CAO  CAN  HAM
CONECT      CAN    3 CAM  CAP  HAN
CONECT      CAP    3 CBI  CAN  HAP
CONECT      N      3 CBG  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    1 CG
CONECT      OD2    2 CG  HOD2
CONECT      OXT    2 C   HOXT
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAD    1 NAD
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAW    1 NAW
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT     HNAZ    1 NAZ
CONECT      HBK    1 CBK
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBL    1 CBL
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOD2    1 OD2
CONECT     HOXT    1 OXT
END   
HET    VRG             74
HETNAM     VRG N~2~-acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-o
HETNAM   2 VRG rnithyl-N-methyl-L-phenylalanyl-L-aspartic acid
FORMUL      VRG    C24 H35 N7 O8

RESIDUE   VRO     35
CONECT      OAB    1 CAO
CONECT      CAO    3 OAB  OAE  CAR
CONECT      OAE    2 CAO  H1
CONECT      CAR    3 CAO  NAL  CAS
CONECT      NAL    3 CAR  CAT  H15
CONECT      CAT    3 NAL  OAC  NAM
CONECT      OAC    1 CAT
CONECT      NAM    3 CAT  CAU  H2
CONECT      CAU    3 NAM  OAD  CAS
CONECT      OAD    1 CAU
CONECT      CAS    3 CAR  CAU  CAK
CONECT      CAK    4 CAS  CAJ  H4   H5
CONECT      CAJ    4 CAK  CAP  H6   H7
CONECT      CAP    3 CAJ  CAF  CAG
CONECT      CAF    3 CAP  CAH  H8
CONECT      CAH    3 CAF  CAQ  H9
CONECT      CAQ    3 CAH  OAN  CAI
CONECT      OAN    2 CAQ  CAA
CONECT      CAA    4 OAN  H10  H11  H12
CONECT      CAI    3 CAQ  CAG  H13
CONECT      CAG    3 CAP  CAI  H14
CONECT      H1     1 OAE
CONECT      H2     1 NAM
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAJ
CONECT      H7     1 CAJ
CONECT      H8     1 CAF
CONECT      H9     1 CAH
CONECT      H10    1 CAA
CONECT      H11    1 CAA
CONECT      H12    1 CAA
CONECT      H13    1 CAI
CONECT      H14    1 CAG
CONECT      H15    1 NAL
END   
HET    VRO             35
HETNAM     VRO 5-[2-(4-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahyd
HETNAM   2 VRO ropyrimidine-4-carboxylic acid
FORMUL      VRO    C14 H14 N2 O5

RESIDUE   VRV     34
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O22
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5  BR23
CONECT      C7     3 C4   N8   C12
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  O21
CONECT      C10    3 C9   C11  C19
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    3 C11  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      C19    2 C10  N20
CONECT      N20    1 C19
CONECT      O21    1 C9
CONECT      O22    2 C3  HO22
CONECT     BR23    1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     HO22    1 O22
END   
HET    VRV             34
HETNAM     VRV 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROP
HETNAM   2 VRV YRIDINE-3-CARBONITRILE
FORMUL      VRV    C18 H11 Br1 N2 O2

RESIDUE   VRX     41
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   F
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C8
CONECT      F      1 C3
CONECT      C8     4 C6   C9   N12  H8
CONECT      C9     3 C8   O10  O11
CONECT      O10    1 C9
CONECT      O11    2 C9   H11
CONECT      N12    3 C8   C13  H12
CONECT      C13    3 N12  S14  N17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  C19
CONECT      C16    3 C15  N17  O18
CONECT      N17    2 C13  C16
CONECT      O18    1 C16
CONECT      C19    3 C15  C20  H19
CONECT      C20    3 C19  C21  O24
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O24  C25
CONECT      O24    2 C20  C23
CONECT      C25    4 C23  C26 H251 H252
CONECT      C26    4 C25 H261 H262 H263
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT      H12    1 N12
CONECT      H8     1 C8
CONECT      H11    1 O11
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    VRX             41
HETNAM     VRX (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DI
HETNAM   2 VRX HYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACI
HETNAM   3 VRX D
FORMUL      VRX    C18 H15 F1 N2 O4 S1

RESIDUE   VRZ     58
CONECT      CAP    4 CAN  CBE  H1   H2
CONECT      CAN    4 CAP  CAO  H3   H4
CONECT      CAO    4 CAN  CAQ  H5   H6
CONECT      CAQ    4 CAO  CBE  H7   H8
CONECT      CBE    4 CAP  CAQ  NBF  H9
CONECT      NBF    3 CBE  CAM  C4
CONECT      CAM    3 NBF  CBB  H10
CONECT      C4     3 NBF  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAA  C5
CONECT      NAA    3 C6   H12  H13
CONECT      C5     3 C4   C6   CBB
CONECT      CBB    3 CAM  C5   CAZ
CONECT      CAZ    3 CBB  CAK  CAJ
CONECT      CAK    3 CAZ  CAI  H14
CONECT      CAI    3 CAK  CAY  H15
CONECT      CAJ    3 CAZ  CAH  H16
CONECT      CAH    3 CAJ  CAY  H17
CONECT      CAY    3 CAI  CAH  NAV
CONECT      NAV    3 CAY  CAW  H18
CONECT      CAW    3 NAV  OAB  NAU
CONECT      OAB    1 CAW
CONECT      NAU    3 CAW  CAR  H25
CONECT      CAR    4 NAU  CAX  H19  H26
CONECT      CAX    3 CAR  CAF  CAG
CONECT      CAF    3 CAX  CAD  H20
CONECT      CAD    3 CAF  CAC  H21
CONECT      CAC    3 CAD  CAE  H22
CONECT      CAE    3 CAC  CAG  H23
CONECT      CAG    3 CAX  CAE  H24
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CBE
CONECT      H10    1 CAM
CONECT      H11    1 C2
CONECT      H12    1 NAA
CONECT      H13    1 NAA
CONECT      H14    1 CAK
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 NAV
CONECT      H19    1 CAR
CONECT      H20    1 CAF
CONECT      H21    1 CAD
CONECT      H22    1 CAC
CONECT      H23    1 CAE
CONECT      H24    1 CAG
CONECT      H25    1 NAU
CONECT      H26    1 CAR
END   
HET    VRZ             58
HETNAM     VRZ 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 VRZ 5-yl)phenyl]-3-benzylurea
FORMUL      VRZ    C25 H26 N6 O1

RESIDUE   VS0     53
CONECT      O30    1 C19
CONECT      C19    3 O30  C15  N29
CONECT      C15    3 C19  C6   C7
CONECT      C6     3 C15  C2   H1
CONECT      C2     3 C6   C1   H2
CONECT      C1     3 C2   C3   H3
CONECT      C3     3 C1   C7   H4
CONECT      C7     3 C15  C3   H5
CONECT      N29    3 C19  C16  H6
CONECT      C16    3 N29  C8   C9
CONECT      C8     3 C16  C4   H7
CONECT      C4     3 C8   C13  H8
CONECT      C13    3 C4   C5   C14
CONECT      C5     3 C13  C9   H9
CONECT      C9     3 C16  C5   H10
CONECT      C14    3 C13  C12  C10
CONECT      C12    3 C14  C18  C17
CONECT      C18    3 C12  N28  N26
CONECT      N28    3 C18  H11  H12
CONECT      N26    2 C18  C11
CONECT      C11    3 N26  N25  H13
CONECT      N25    2 C11  C17
CONECT      C17    3 C12  N25  N27
CONECT      N27    3 C17  C10  C24
CONECT      C10    3 C14  N27  H14
CONECT      C24    4 N27  C23  C22  H15
CONECT      C23    4 C24  C21  H16  H17
CONECT      C21    4 C23  C20  H18  H19
CONECT      C20    4 C21  C22  H20  H21
CONECT      C22    4 C24  C20  H22  H23
CONECT      H1     1 C6
CONECT      H2     1 C2
CONECT      H3     1 C1
CONECT      H4     1 C3
CONECT      H5     1 C7
CONECT      H6     1 N29
CONECT      H7     1 C8
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C9
CONECT      H11    1 N28
CONECT      H12    1 N28
CONECT      H13    1 C11
CONECT      H14    1 C10
CONECT      H15    1 C24
CONECT      H16    1 C23
CONECT      H17    1 C23
CONECT      H18    1 C21
CONECT      H19    1 C21
CONECT      H20    1 C20
CONECT      H21    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C22
END   
HET    VS0             53
HETNAM     VS0 N-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 VS0 5-yl)phenyl]benzamide
FORMUL      VS0    C24 H23 N5 O1

RESIDUE   VS1     77
CONECT      N1     3 C3   C2   H1
CONECT      C3     4 N1   C12  C11  H31
CONECT      C12    4 C3   C14 H121 H122
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C16  C18 H171
CONECT      C18    3 C17  C19 H181
CONECT      C19    3 C14  C18 H191
CONECT      C11    3 C3   N20  O13
CONECT      N20    3 C11  C21  H2
CONECT      C21    4 N20  C23  C22 H211
CONECT      C23    4 C21  C24 H231 H232
CONECT      C24    4 C23  C29 H241 H242
CONECT      C29    3 C24  C30  C34
CONECT      C30    3 C29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C29  C33 H341
CONECT      C25    4 S26  C22 H251 H252
CONECT      S26    4 C25  C35  O36  O35
CONECT      C35    3 S26  C36  C40
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C36  C38 H372
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C35  C39 H401
CONECT      O36    1 S26
CONECT      O35    1 S26
CONECT      O13    1 C11
CONECT      C2     3 N1   O10  N4
CONECT      O10    1 C2
CONECT      N4     3 C2   C5   C9
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 N4   C8   H91  H92
CONECT      C22    4 C21  C25 H221 H222
CONECT      H1     1 N1
CONECT      H31    1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     H171    1 C17
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT      H2     1 N20
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H361    1 C36
CONECT     H372    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H221    1 C22
CONECT     H222    1 C22
END   
HET    VS1             77
HETNAM     VS1 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-
HETNAM   2 VS1 5- PHENYL-PENTANE-1-SULFONYLBENZENE
FORMUL      VS1    C31 H37 N3 O5 S1

RESIDUE   VS2     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  O4   O5   C29
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C29    4 S1   C30 H291 H292
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT      C27    4 C18  C28 H271 H272
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS2             81
HETNAM     VS2 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL
HETNAM   2 VS2 -PENTANE-1-SULFONYLMETHYLBENZENE
FORMUL      VS2    C35 H38 N2 O5 S1

RESIDUE   VS3     81
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C1   C5   H61
CONECT      C7     4 C1   O1   H71  H72
CONECT      O1     2 C7   C8
CONECT      C8     3 O1   O2   N1
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  O4   O5   O29
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      O29    2 S1   C30
CONECT      C30    3 O29  C31  C35
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  C33 H321
CONECT      C33    3 C32  N3   C34
CONECT      N3     3 C33  O8   O9
CONECT      O8     1 N3
CONECT      O9     1 N3
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C30  C34 H351
CONECT      C27    4 C18  C28 H271 H272
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H321    1 C32
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS3             81
HETNAM     VS3 3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL
HETNAM   2 VS3 -PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
FORMUL      VS3    C34 H35 N3 O8 S1

RESIDUE   VS4     87
CONECT      C8     3 N3   O2   N1
CONECT      N3     3 C8   C39  C48
CONECT      C39    4 N3   C40 H391 H392
CONECT      C40    4 C39  N4  H401 H402
CONECT      N4     3 C40  C33  C49
CONECT      C33    4 N4  H331 H332 H333
CONECT      C49    4 N4   C48 H491 H492
CONECT      C48    4 N3   C49 H481 H482
CONECT      O2     1 C8
CONECT      N1     3 C8   C9  HN11
CONECT      C9     4 N1   C10  C17  H91
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  C16 H151
CONECT      C16    3 C11  C15 H161
CONECT      C17    3 C9   O3   N2
CONECT      O3     1 C17
CONECT      N2     3 C17  C18 HN21
CONECT      C18    4 N2   C19  C27 H181
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C24  C26 H251
CONECT      C26    3 C21  C25 H261
CONECT      C28    4 S1   C27 H281 H282
CONECT      S1     4 C28  N5   O4   O5
CONECT      N5     3 S1   O6  HN51
CONECT      O6     2 N5   C34
CONECT      C34    4 O6   C41 H341 H342
CONECT      C41    3 C34  C42  C46
CONECT      C42    3 C41  C43 H421
CONECT      C43    3 C42  C44 H431
CONECT      C44    3 C43  C45 H441
CONECT      C45    3 C44  C46 H451
CONECT      C46    3 C41  C45 H461
CONECT      O4     1 S1
CONECT      O5     1 S1
CONECT      C27    4 C18  C28 H271 H272
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     HN11    1 N1
CONECT      H91    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HN21    1 N2
CONECT     H181    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     H261    1 C26
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     HN51    1 N5
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H421    1 C42
CONECT     H431    1 C43
CONECT     H441    1 C44
CONECT     H451    1 C45
CONECT     H461    1 C46
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    VS4             87
HETNAM     VS4 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AM
HETNAM   2 VS4 INO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
FORMUL      VS4    C33 H43 N5 O5 S1

RESIDUE   VSA     55
CONECT      CAP    4 CAN  CBD  H1   H2
CONECT      CAN    4 CAP  CAO  H3   H4
CONECT      CAO    4 CAN  CAQ  H5   H6
CONECT      CAQ    4 CAO  CBD  H7   H8
CONECT      CBD    4 CAP  CAQ  NBE  H9
CONECT      NBE    3 CBD  CAM  C4
CONECT      CAM    3 NBE  CBA  H10
CONECT      C4     3 NBE  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H11
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAA  C5
CONECT      NAA    3 C6   H12  H13
CONECT      C5     3 C4   C6   CBA
CONECT      CBA    3 CAM  C5   CAY
CONECT      CAY    3 CBA  CAK  CAJ
CONECT      CAK    3 CAY  CAI  H14
CONECT      CAI    3 CAK  CAX  H15
CONECT      CAJ    3 CAY  CAH  H16
CONECT      CAH    3 CAJ  CAX  H17
CONECT      CAX    3 CAI  CAH  NAU
CONECT      NAU    3 CAX  CAV  H18
CONECT      CAV    3 NAU  OAB  NAT
CONECT      OAB    1 CAV
CONECT      NAT    3 CAV  CAW  H19
CONECT      CAW    3 NAT  CAF  CAG
CONECT      CAF    3 CAW  CAD  H20
CONECT      CAD    3 CAF  CAC  H21
CONECT      CAC    3 CAD  CAE  H22
CONECT      CAE    3 CAC  CAG  H23
CONECT      CAG    3 CAW  CAE  H24
CONECT      H1     1 CAP
CONECT      H2     1 CAP
CONECT      H3     1 CAN
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAO
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 CBD
CONECT      H10    1 CAM
CONECT      H11    1 C2
CONECT      H12    1 NAA
CONECT      H13    1 NAA
CONECT      H14    1 CAK
CONECT      H15    1 CAI
CONECT      H16    1 CAJ
CONECT      H17    1 CAH
CONECT      H18    1 NAU
CONECT      H19    1 NAT
CONECT      H20    1 CAF
CONECT      H21    1 CAD
CONECT      H22    1 CAC
CONECT      H23    1 CAE
CONECT      H24    1 CAG
END   
HET    VSA             55
HETNAM     VSA 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 VSA 5-yl)phenyl]-3-phenylurea
FORMUL      VSA    C24 H24 N6 O1

RESIDUE   VSB     70
CONECT      CAX    4 CAY  NAW  H1   H35
CONECT      CAY    4 CAX  NAZ  H2   H3
CONECT      NAZ    3 CAY  CBC  CBA
CONECT      CBC    4 NAZ  H5   H6   H7
CONECT      CBA    4 NAZ  CBB  H8   H9
CONECT      CBB    4 CBA  NAW  H10  H4
CONECT      NAW    3 CAX  CBB  CAT
CONECT      CAT    4 NAW  CAU  CAS  H11
CONECT      CAU    4 CAT  CAV  H12  H36
CONECT      CAV    4 CAU  CAQ  H13  H14
CONECT      CAS    4 CAT  CAR  H15  H16
CONECT      CAR    4 CAS  CAQ  H17  H18
CONECT      CAQ    4 CAV  CAR  NAG  H19
CONECT      NAG    3 CAQ  CAH  C4
CONECT      CAH    3 NAG  CAI  H20
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAK  C5
CONECT      NAK    3 C6   H23  H24
CONECT      C5     3 C4   C6   CAI
CONECT      CAI    3 CAH  C5   CAJ
CONECT      CAJ    3 CAI  CAP  CAL
CONECT      CAP    3 CAJ  CAO  H26
CONECT      CAO    3 CAP  CAN  H27
CONECT      CAL    3 CAJ  CAM  H28
CONECT      CAM    3 CAL  CAN  H29
CONECT      CAN    3 CAO  CAM  OBD
CONECT      OBD    2 CAN  CBE
CONECT      CBE    3 OBD  CBF  CBJ
CONECT      CBF    3 CBE  CBG  H30
CONECT      CBG    3 CBF  CBH  H31
CONECT      CBH    3 CBG  CBI  H32
CONECT      CBI    3 CBH  CBJ  H33
CONECT      CBJ    3 CBE  CBI  H34
CONECT      H1     1 CAX
CONECT      H2     1 CAY
CONECT      H3     1 CAY
CONECT      H5     1 CBC
CONECT      H6     1 CBC
CONECT      H7     1 CBC
CONECT      H8     1 CBA
CONECT      H9     1 CBA
CONECT      H10    1 CBB
CONECT      H11    1 CAT
CONECT      H12    1 CAU
CONECT      H13    1 CAV
CONECT      H14    1 CAV
CONECT      H15    1 CAS
CONECT      H16    1 CAS
CONECT      H17    1 CAR
CONECT      H18    1 CAR
CONECT      H19    1 CAQ
CONECT      H20    1 CAH
CONECT      H22    1 C2
CONECT      H23    1 NAK
CONECT      H24    1 NAK
CONECT      H26    1 CAP
CONECT      H27    1 CAO
CONECT      H28    1 CAL
CONECT      H29    1 CAM
CONECT      H30    1 CBF
CONECT      H31    1 CBG
CONECT      H32    1 CBH
CONECT      H33    1 CBI
CONECT      H34    1 CBJ
CONECT      H35    1 CAX
CONECT      H4     1 CBB
CONECT      H36    1 CAU
END   
HET    VSB             70
HETNAM     VSB 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-pheno
HETNAM   2 VSB xyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      VSB    C29 H34 N6 O1

RESIDUE   VSC     79
CONECT      C22    3 O23  O24  N21
CONECT      O23    1 C22
CONECT      O24    2 C22  C25
CONECT      C25    4 O24  C26 H251 H252
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  C30 H311
CONECT      C30    3 C31  C29 H301
CONECT      C29    3 C30  C28 H291
CONECT      C28    3 C29  C27 H281
CONECT      C27    3 C26  C28 H271
CONECT      N21    3 C22  C13  H21
CONECT      C13    4 N21  C11  C14 H131
CONECT      C11    3 C13  O12  N10
CONECT      O12    1 C11
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17 H161
CONECT      C20    3 C15  C19 H201
CONECT      C17    3 C16  C18 H171
CONECT      C19    3 C20  C18 H191
CONECT      C18    3 C17  C19 H181
CONECT      C1     4 C9   C2   H11  H12
CONECT      C9     4 C1   C32  N10  H91
CONECT      C32    4 C9   C33 H321 H322
CONECT      C33    4 C32  S34 H331 H332
CONECT      S34    4 C33  O37  O36  O35
CONECT      O37    1 S34
CONECT      O36    1 S34
CONECT      O35    2 S34  C36
CONECT      N10    3 C11  C9   H10
CONECT      C2     4 C1   C3  H21A  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C6   H51
CONECT      C6     3 C5   C7   H61
CONECT      C7     3 C6   C8   H71
CONECT      C8     3 C3   C7   H81
CONECT      C36    3 O35  C37  C41
CONECT      C37    3 C36  C38 H371
CONECT      C38    3 C37  C39 H381
CONECT      C39    3 C38  C40 H391
CONECT      C40    3 C39  C41 H401
CONECT      C41    3 C36  C40 H411
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H311    1 C31
CONECT     H301    1 C30
CONECT     H291    1 C29
CONECT     H281    1 C28
CONECT     H271    1 C27
CONECT      H21    1 N21
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H201    1 C20
CONECT     H171    1 C17
CONECT     H191    1 C19
CONECT     H181    1 C18
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H91    1 C9
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H10    1 N10
CONECT     H21A    1 C2
CONECT      H22    1 C2
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H81    1 C8
CONECT     H371    1 C37
CONECT     H381    1 C38
CONECT     H391    1 C39
CONECT     H401    1 C40
CONECT     H411    1 C41
END   
HET    VSC             79
HETSYN     VSC WRR-204
HETNAM     VSC N-[N'-BENZYLOXYCARBONYL-PHENYLALANINYL]-3-AMINO-5-PHENY
HETNAM   2 VSC L-PENTANE-1-SULFONIC ACID PHENYL ESTER
FORMUL      VSC    C34 H36 N2 O6 S1

RESIDUE   VSE     70
CONECT      NAK    3 C6   H1   H2
CONECT      C6     3 NAK  C5   N1
CONECT      C5     3 C6   CAI  C4
CONECT      CAI    3 C5   CAJ  CAH
CONECT      CAJ    3 CAI  CAL  CAP
CONECT      CAL    3 CAJ  CAM  H3
CONECT      CAM    3 CAL  CAN  H4
CONECT      CAN    3 CAM  OBD  CAO
CONECT      OBD    2 CAN  CBE
CONECT      CBE    3 OBD  CBF  CBJ
CONECT      CBF    3 CBE  CBG  H5
CONECT      CBG    3 CBF  CBH  H6
CONECT      CBH    3 CBG  CBI  H7
CONECT      CBI    3 CBH  CBJ  H8
CONECT      CBJ    3 CBE  CBI  H9
CONECT      CAO    3 CAN  CAP  H10
CONECT      CAP    3 CAJ  CAO  H11
CONECT      CAH    3 CAI  NAG  H12
CONECT      NAG    3 CAH  C4   CAQ
CONECT      C4     3 C5   NAG  N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H13
CONECT      N1     2 C6   C2
CONECT      CAQ    4 NAG  CAV  CAR  H14
CONECT      CAV    4 CAQ  CAU  H15  H16
CONECT      CAU    4 CAV  CAT  H17  H18
CONECT      CAT    4 CAU  CAS  NAW  H19
CONECT      CAS    4 CAT  CAR  H20  H21
CONECT      CAR    4 CAQ  CAS  H22  H23
CONECT      NAW    3 CAT  CAX  CBB
CONECT      CAX    4 NAW  CAY  H25  H26
CONECT      CAY    4 CAX  NAZ  H27  H28
CONECT      NAZ    3 CAY  CBC  CBA
CONECT      CBC    4 NAZ  H30  H31  H32
CONECT      CBA    4 NAZ  CBB  H33  H34
CONECT      CBB    4 NAW  CBA  H35  H36
CONECT      H1     1 NAK
CONECT      H2     1 NAK
CONECT      H3     1 CAL
CONECT      H4     1 CAM
CONECT      H5     1 CBF
CONECT      H6     1 CBG
CONECT      H7     1 CBH
CONECT      H8     1 CBI
CONECT      H9     1 CBJ
CONECT      H10    1 CAO
CONECT      H11    1 CAP
CONECT      H12    1 CAH
CONECT      H13    1 C2
CONECT      H14    1 CAQ
CONECT      H15    1 CAV
CONECT      H16    1 CAV
CONECT      H17    1 CAU
CONECT      H18    1 CAU
CONECT      H19    1 CAT
CONECT      H20    1 CAS
CONECT      H21    1 CAS
CONECT      H22    1 CAR
CONECT      H23    1 CAR
CONECT      H25    1 CAX
CONECT      H26    1 CAX
CONECT      H27    1 CAY
CONECT      H28    1 CAY
CONECT      H30    1 CBC
CONECT      H31    1 CBC
CONECT      H32    1 CBC
CONECT      H33    1 CBA
CONECT      H34    1 CBA
CONECT      H35    1 CBB
CONECT      H36    1 CBB
END   
HET    VSE             70
HETNAM     VSE 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phe
HETNAM   2 VSE noxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
FORMUL      VSE    C29 H34 N6 O1

RESIDUE   VSF     51
CONECT      NAK    3 C6   H1   H2
CONECT      C6     3 NAK  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H3
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAG
CONECT      C5     3 C6   C4   CAI
CONECT      NAG    3 C4   CAQ  CAH
CONECT      CAQ    4 NAG  CAV  CAR  H4
CONECT      CAV    4 CAQ  CAU  H5   H6
CONECT      CAU    4 CAV  OAT  H7   H8
CONECT      OAT    2 CAU  CAS
CONECT      CAS    4 OAT  CAR  H9   H10
CONECT      CAR    4 CAQ  CAS  H11  H12
CONECT      CAH    3 NAG  CAI  H13
CONECT      CAI    3 C5   CAH  CAJ
CONECT      CAJ    3 CAI  CAL  CAP
CONECT      CAL    3 CAJ  CAM  H14
CONECT      CAM    3 CAL  CAN  H15
CONECT      CAN    3 CAM  CAO  OBD
CONECT      CAO    3 CAN  CAP  H16
CONECT      CAP    3 CAJ  CAO  H17
CONECT      OBD    2 CAN  CBE
CONECT      CBE    3 OBD  CBJ  CBF
CONECT      CBJ    3 CBE  CBI  H18
CONECT      CBI    3 CBJ  CBH  H19
CONECT      CBH    3 CBI  CBG  H20
CONECT      CBG    3 CBH  CBF  H21
CONECT      CBF    3 CBE  CBG  H22
CONECT      H1     1 NAK
CONECT      H2     1 NAK
CONECT      H3     1 C2
CONECT      H4     1 CAQ
CONECT      H5     1 CAV
CONECT      H6     1 CAV
CONECT      H7     1 CAU
CONECT      H8     1 CAU
CONECT      H9     1 CAS
CONECT      H10    1 CAS
CONECT      H11    1 CAR
CONECT      H12    1 CAR
CONECT      H13    1 CAH
CONECT      H14    1 CAL
CONECT      H15    1 CAM
CONECT      H16    1 CAO
CONECT      H17    1 CAP
CONECT      H18    1 CBJ
CONECT      H19    1 CBI
CONECT      H20    1 CBH
CONECT      H21    1 CBG
CONECT      H22    1 CBF
END   
HET    VSF             51
HETNAM     VSF 5-(4-phenoxyphenyl)-7-(tetrahydro-2H-pyran-4-yl)-7H-pyr
HETNAM   2 VSF rolo[2,3-d]pyrimidin-4-amine
FORMUL      VSF    C23 H22 N4 O2

RESIDUE   VSG     55
CONECT      CAR    4 CAS  CAQ  H1   H2
CONECT      CAS    4 CAR  NAT  H3   H4
CONECT      NAT    3 CAS  CAW  CAU
CONECT      CAW    4 NAT  H6   H7   H8
CONECT      CAU    4 NAT  CAV  H9   H10
CONECT      CAV    4 CAU  CAQ  H11  H12
CONECT      CAQ    4 CAR  CAV  NAG  H13
CONECT      NAG    3 CAQ  CAH  C4
CONECT      CAH    3 NAG  CAI  H14
CONECT      C4     3 NAG  N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H15
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   NAK  C5
CONECT      NAK    3 C6   H16  H17
CONECT      C5     3 C4   C6   CAI
CONECT      CAI    3 CAH  C5   CAJ
CONECT      CAJ    3 CAI  CAP  CAL
CONECT      CAP    3 CAJ  CAO  H18
CONECT      CAO    3 CAP  CAN  H19
CONECT      CAL    3 CAJ  CAM  H20
CONECT      CAM    3 CAL  CAN  H21
CONECT      CAN    3 CAO  CAM  OAX
CONECT      OAX    2 CAN  CAY
CONECT      CAY    3 OAX  CAZ  CBD
CONECT      CAZ    3 CAY  CBA  H22
CONECT      CBA    3 CAZ  CBB  H23
CONECT      CBB    3 CBA  CBC  H24
CONECT      CBC    3 CBB  CBD  H25
CONECT      CBD    3 CAY  CBC  H26
CONECT      H1     1 CAR
CONECT      H2     1 CAR
CONECT      H3     1 CAS
CONECT      H4     1 CAS
CONECT      H6     1 CAW
CONECT      H7     1 CAW
CONECT      H8     1 CAW
CONECT      H9     1 CAU
CONECT      H10    1 CAU
CONECT      H11    1 CAV
CONECT      H12    1 CAV
CONECT      H13    1 CAQ
CONECT      H14    1 CAH
CONECT      H15    1 C2
CONECT      H16    1 NAK
CONECT      H17    1 NAK
CONECT      H18    1 CAP
CONECT      H19    1 CAO
CONECT      H20    1 CAL
CONECT      H21    1 CAM
CONECT      H22    1 CAZ
CONECT      H23    1 CBA
CONECT      H24    1 CBB
CONECT      H25    1 CBC
CONECT      H26    1 CBD
END   
HET    VSG             55
HETNAM     VSG 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7H-pyrro
HETNAM   2 VSG lo[2,3-d]pyrimidin-4-amine
FORMUL      VSG    C24 H25 N5 O1

RESIDUE   VSH     55
CONECT      O27    1 C12
CONECT      C12    3 O27  O29  N26
CONECT      O29    2 C12  C20
CONECT      C20    4 O29  C17  C16  C15
CONECT      C17    4 C20  H1   H2   H3
CONECT      C16    4 C20  H4   H5   H6
CONECT      C15    4 C20  H7   H8   H9
CONECT      N26    3 C12  C7   H10
CONECT      C7     3 N26  C2   C8
CONECT      C2     3 C7   C1   H11
CONECT      C8     3 C7   O28  C3
CONECT      O28    2 C8   C18
CONECT      C18    4 O28  H12  H13  H14
CONECT      C3     3 C8   C6   H15
CONECT      C6     3 C3   C1   C9
CONECT      C1     3 C2   C6   H16
CONECT      C9     3 C6   N23  C5
CONECT      N23    2 C9   N24
CONECT      N24    3 N23  C19  C10
CONECT      C19    4 N24  C14  C13  H17
CONECT      C14    4 C19  H18  H19  H20
CONECT      C13    4 C19  H21  H22  H23
CONECT      C10    3 N24  N21  C5
CONECT      N21    2 C10  C4
CONECT      C5     3 C9   C10  C11
CONECT      C11    3 C5   N25  N22
CONECT      N25    3 C11  H24  H25
CONECT      N22    2 C11  C4
CONECT      C4     3 N21  N22  H26
CONECT      H1     1 C17
CONECT      H2     1 C17
CONECT      H3     1 C17
CONECT      H4     1 C16
CONECT      H5     1 C16
CONECT      H6     1 C16
CONECT      H7     1 C15
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 N26
CONECT      H11    1 C2
CONECT      H12    1 C18
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C3
CONECT      H16    1 C1
CONECT      H17    1 C19
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      H20    1 C14
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C13
CONECT      H24    1 N25
CONECT      H25    1 N25
CONECT      H26    1 C4
END   
HET    VSH             55
HETNAM     VSH tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-
HETNAM   2 VSH d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
FORMUL      VSH    C20 H26 N6 O3

RESIDUE   VSI     49
CONECT      CBB    4 CBA  H1   H2   H3
CONECT      CBA    3 CBB  OBC  NAZ
CONECT      OBC    1 CBA
CONECT      NAZ    3 CBA  CAU  H4
CONECT      CAU    3 NAZ  CAV  CAT
CONECT      CAV    3 CAU  CLX  CAW
CONECT      CLX    1 CAV
CONECT      CAW    3 CAV  CAR  H5
CONECT      CAT    3 CAU  CLY  CAS
CONECT      CLY    1 CAT
CONECT      CAS    3 CAT  CAR  H6
CONECT      CAR    3 CAW  CAS  CAQ
CONECT      CAQ    4 CAR  NAO  H7   H8
CONECT      NAO    3 CAQ  CAN  H9
CONECT      CAN    3 NAO  NAP  NAL
CONECT      NAP    2 CAN  H10
CONECT      NAL    3 CAN  C    H11
CONECT      C      3 NAL  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H12  H13
CONECT      N      3 CA   CAD  CAH
CONECT      CAD    3 N    CAC  CAE
CONECT      CAC    3 CAD  CAB  H14
CONECT      CAB    3 CAC  CBD  CAA
CONECT      CBD    2 CAB  NBE
CONECT      NBE    1 CBD
CONECT      CAA    3 CAB  CAF  H15
CONECT      CAF    3 CAA  CAE  H16
CONECT      CAE    3 CAD  CAF  CAI
CONECT      CAI    3 CAE  CAH  H17
CONECT      CAH    3 N    CAI  H18
CONECT      H1     1 CBB
CONECT      H2     1 CBB
CONECT      H3     1 CBB
CONECT      H4     1 NAZ
CONECT      H5     1 CAW
CONECT      H6     1 CAS
CONECT      H7     1 CAQ
CONECT      H8     1 CAQ
CONECT      H9     1 NAO
CONECT      H10    1 NAP
CONECT      H11    1 NAL
CONECT      H12    1 CA
CONECT      H13    1 CA
CONECT      H14    1 CAC
CONECT      H15    1 CAA
CONECT      H16    1 CAF
CONECT      H17    1 CAI
CONECT      H18    1 CAH
END   
HET    VSI             49
HETNAM     VSI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}
HETNAM   2 VSI -2-(6-cyano-1H-indol-1-yl)acetamide
FORMUL      VSI    C21 H18 Cl2 N6 O2

RESIDUE   VSO     10
CONECT      O1     2 S2   HO1
CONECT      S2     4 O1   C3   O8   O9
CONECT      C3     3 S2   C4   H3
CONECT      C4     3 C3   H41  H42
CONECT      O8     1 S2
CONECT      O9     1 S2
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
END   
HET    VSO             10
HETNAM     VSO VINYLSULPHONIC ACID
FORMUL      VSO    C2 H4 O3 S1

RESIDUE   VSP     48
CONECT      C10    3 C11  C03  N09
CONECT      C13    3 C12  C14  H13
CONECT      C17    4 S16  C18  H17 H17A
CONECT      C21    3 C22  C14  H21
CONECT      C22    3 C21  C23  H22
CONECT      O20    1 S16
CONECT      N01    3 C02 HN01 HN0A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C02    3 N01  C03  N26
CONECT      C12    3 C13  C11  C23
CONECT      C03    3 C10  C02  C04
CONECT      C23    3 C22  C12  H23
CONECT      N24    2 C04  C25
CONECT      C04    3 C03  N24  N05
CONECT      C14    3 C13  C21  N15
CONECT      N05    3 C04  C06  N09
CONECT      N15    3 C14  S16 HN15
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C02  C25
CONECT      C06    4 N05  C07  C08  H06
CONECT      S16    4 C17  O20  N15  O19
CONECT      C07    4 C06  H07 H07A H07B
CONECT      C08    4 C06  H08 H08A H08B
CONECT      C18    4 C17  H18 H18A H18B
CONECT      N09    2 C10  N05
CONECT      O19    1 S16
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     HN01    1 N01
CONECT     HN0A    1 N01
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H23    1 C23
CONECT     HN15    1 N15
CONECT      H25    1 C25
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    VSP             48
HETNAM     VSP N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimi
HETNAM   2 VSP din-3-yl]methyl}phenyl)ethanesulfonamide
FORMUL      VSP    C17 H22 N6 O2 S1

RESIDUE   VSV     55
CONECT      OE1    2 CD   HE1
CONECT      CD     3 OE1  OE2  CG
CONECT      OE2    1 CD
CONECT      CG     4 CD   CB  HG1C HG2C
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      C      3 OXT  O    CA
CONECT      OXT    1 C
CONECT      O      2 C    H
CONECT      N      3 CAU  CA   HB
CONECT      CAU    3 N    OBC  CAT
CONECT      OBC    1 CAU
CONECT      CAT    3 CAU  CAQ  CAS
CONECT      CAQ    3 CAT  CAO  HAQ
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAP  HAR
CONECT      CAP    3 CAR  CAO  HAP
CONECT      CAO    3 CAQ  CAP  CAN
CONECT      CAN    4 CAO  NAY HAN1 HAN2
CONECT      NAY    3 CAN  CAA  HAY
CONECT      CAA    3 NAY  CAC  CAB
CONECT      CAC    3 CAA  CAE  HAC
CONECT      CAE    3 CAC  CAF  HAE
CONECT      CAB    3 CAA  CAG  HAB
CONECT      CAG    3 CAB  CAF  HAG
CONECT      CAF    3 CAE  CAG  CAH
CONECT      CAH    3 CAF  CAI  HAH
CONECT      CAI    3 CAH  SBG  CAK
CONECT      SBG    2 CAI  CAL
CONECT      CAL    3 SBG  NAX  OBH
CONECT      NAX    3 CAL  CAK  HAX
CONECT      CA     4 CB   C    N    HA
CONECT      CAK    3 CAI  NAX  OBE
CONECT      OBE    1 CAK
CONECT      OBH    1 CAL
CONECT      HE1    1 OE1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 O
CONECT      HB     1 N
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAY    1 NAY
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAE    1 CAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAX    1 NAX
END   
HET    VSV             55
HETNAM     VSV N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)ME
HETNAM   2 VSV THYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC AC
HETNAM   3 VSV ID
FORMUL      VSV    C23 H21 N3 O7 S1

RESIDUE   VTI     48
CONECT      CAA    4 CAT  H1   H2   H3
CONECT      CAT    3 CAA  OAC  NAS
CONECT      OAC    1 CAT
CONECT      NAS    3 CAT  CAZ  H4
CONECT      CAZ    3 NAS  CAY  CAX
CONECT      CAY    3 CAZ  CAN  CLF
CONECT      CAN    3 CAY  CAW  H5
CONECT      CLF    1 CAY
CONECT      CAX    3 CAZ  CLE  CAM
CONECT      CLE    1 CAX
CONECT      CAM    3 CAX  CAW  H6
CONECT      CAW    3 CAN  CAM  CAO
CONECT      CAO    4 CAW  NAQ  H7   H8
CONECT      NAQ    3 CAO  CAU  H9
CONECT      CAU    3 NAQ  NAB  NAR
CONECT      NAB    2 CAU  H10
CONECT      NAR    3 CAU  C    H11
CONECT      C      3 NAR  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N    H12  H13
CONECT      N      3 CA   CBB  CAL
CONECT      CBB    3 N    CAJ  CBA
CONECT      CAJ    3 CBB  CAH  H14
CONECT      CAH    3 CAJ  CAG  H15
CONECT      CAG    3 CAH  CAI  H16
CONECT      CAI    3 CAG  CBA  H17
CONECT      CBA    3 CBB  CAI  CAK
CONECT      CAK    3 CBA  CAL  H18
CONECT      CAL    3 N    CAK  H19
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 NAS
CONECT      H5     1 CAN
CONECT      H6     1 CAM
CONECT      H7     1 CAO
CONECT      H8     1 CAO
CONECT      H9     1 NAQ
CONECT      H10    1 NAB
CONECT      H11    1 NAR
CONECT      H12    1 CA
CONECT      H13    1 CA
CONECT      H14    1 CAJ
CONECT      H15    1 CAH
CONECT      H16    1 CAG
CONECT      H17    1 CAI
CONECT      H18    1 CAK
CONECT      H19    1 CAL
END   
HET    VTI             48
HETNAM     VTI N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}
HETNAM   2 VTI -2-(1H-indol-1-yl)acetamide
FORMUL      VTI    C20 H19 Cl2 N5 O2

RESIDUE   VTP    117
CONECT      C      4 O    C1   H    HA
CONECT      O      2 C    P
CONECT      P      4 O    O1   O5   O6
CONECT      C1     3 C    C2   H1
CONECT      O1     2 P    P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      C2     3 C1   C3   C4
CONECT      O2     2 P1   HO2
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 P1   HO3
CONECT      C4     4 C2   C5   H4   H4A
CONECT      O4     1 P1
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     1 P
CONECT      C6     3 C5   C7   H6
CONECT      O6     2 P    HO6
CONECT      C7     3 C6   C8   C9
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  C25  H24 H24A
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C39
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C38
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  C37
CONECT      C36    4 C35  H36 H36A H36B
CONECT      C37    4 C35  H37 H37A H37B
CONECT      C38    4 C31  H38 H38A H38B
CONECT      C39    4 C27  H39 H39A H39B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      H1     1 C1
xxCONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
xxCONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     H36B    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    VTP            117
HETNAM     VTP (2Z,6Z,10Z,14Z,18Z,22E,26E)-3,7,11,15,19,23,27,31-octam
HETNAM   2 VTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih
HETNAM   3 VTP ydrogen diphosphate
FORMUL      VTP    C40 H68 O7 P2

RESIDUE   VTQ     82
CONECT      O3     2 C9   H3
CONECT      C9     4 O3   C14  C11  C15
CONECT      C14    4 C9  H141 H142 H143
CONECT      C11    4 C9   C10 H111 H112
CONECT      C10    4 C11  C3  H101 H102
CONECT      C3     3 C10  C2   C4
CONECT      C2     3 C3   C8   C7
CONECT      C8     4 C2  H8C1 H8C2 H8C3
CONECT      C4     3 C3   O1   C5
CONECT      O1     1 C4
CONECT      C5     3 C4   C12  C6
CONECT      C12    4 C5  H121 H122 H123
CONECT      C6     3 C5   C13  C7
CONECT      C13    4 C6  H131 H132 H133
CONECT      C7     3 C2   C6   O2
CONECT      O2     1 C7
CONECT      C15    4 C9   C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C1   C24  H23
CONECT      C1     4 C23 H1C1 H1C2 H1C3
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28  C29  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C29    4 C27 H291 H292 H293
CONECT      H3     1 O3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT     H8C3    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H1C3    1 C1
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
END   
HET    VTQ             82
HETNAM     VTQ RRR-ALPHA-TOCOPHERYLQUINONE
FORMUL      VTQ    C29 H50 O3

RESIDUE   VU2     34
CONECT      C1     4 N2   C8  H11C H12C
CONECT      C2     3 C3   C7   H2
CONECT      C3     3 C2   C4   H3
CONECT      C7     3 C2   C6   H7
CONECT      C9     4 C10  O1  H91C H92C
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  CL
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      N2     3 C1  H21N H22N
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C7   C5   H6
CONECT      O1     2 C9   C8
CONECT      CL     1 C13
CONECT      C8     4 C1   C5   O1   H8
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H14    1 C14
END   
HET    VU2             34
HETNAM     VU2 (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE
FORMUL      VU2    C15 H16 Cl1 N1 O1

RESIDUE   VU3     47
CONECT      CAW    4 CAO  CAP HAW1 HAW2
CONECT      CAO    3 CAW  NAQ  C17
CONECT      NAQ    3 CAO  CAX  HAQ
CONECT      CAX    3 NAQ  CAN  CAM
CONECT      CAN    3 CAX  CAJ  HAN
CONECT      CAJ    3 CAN  CAF  HAJ
CONECT      CAF    3 CAJ  CAI  HAF
CONECT      CAI    3 CAF  CAM  HAI
CONECT      CAM    3 CAX  CAI  C17
CONECT      CAP    4 CAW  N1  HAP1 HAP2
CONECT      CAV    3 CAD  CAU  HAV
CONECT      CAD    3 CAV  CAC  HAD
CONECT      CAC    3 CAD  CAR  HAC
CONECT      CAR    3 CAC  CAE  HAR
CONECT      CAE    3 CAR  CAU  HAE
CONECT      CAU    3 CAV  CAE  CAS
CONECT      CAS    4 CAU  CAT  CAK  HAS
CONECT      CAT    4 CAS  CAL HAT1 HAT2
CONECT      CAK    4 CAS  CAG HAK1 HAK2
CONECT      CAG    4 CAK  N1  HAG1 HAG2
CONECT      CAL    4 CAT  N1  HAL1 HAL2
CONECT      C17    3 CAO  CAM  H17
CONECT      N1     3 CAP  CAG  CAL
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAQ    1 NAQ
CONECT      H17    1 C17
CONECT      HAN    1 CAN
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAV    1 CAV
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAR    1 CAR
CONECT      HAE    1 CAE
CONECT      HAS    1 CAS
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
END   
HET    VU3             47
HETNAM     VU3 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE
FORMUL      VU3    C21 H24 N2

RESIDUE   VUP     30
CONECT      C      3 C1   N    C10
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C6   C5
CONECT      C6     4 N2   C7  H61C H62C
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C5     3 N2   N1   C8
CONECT      N1     2 C5   C3
CONECT      C3     3 C2   N1   C4
CONECT      C4     3 C3   N    HA
CONECT      N      2 C    C4
CONECT      C8     3 C5   C9   N3
CONECT      C9     3 C8   N5   N4
CONECT      N5     3 C9  H51N H52N
CONECT      N4     2 C9   O
CONECT      O      2 N4   N3
CONECT      C10    4 C   H101 H102 H103
CONECT      N3     2 C8   O
CONECT     H51N    1 N5
CONECT     H52N    1 N5
CONECT      HA     1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H1     1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    VUP             30
HETNAM     VUP 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-o
HETNAM   2 VUP xadiazol-3-amine
FORMUL      VUP    C11 H12 N6 O1

RESIDUE   VVV     33
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O17
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   O13
CONECT      C7     3 C2   C8   C15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O16
CONECT      N10    3 C3   C9  HN10
CONECT      O11    2 C1   C12
CONECT      C12    4 O11  H12 H12A H12B
CONECT      O13    2 C6   C14
CONECT      C14    4 O13  H14 H14A H14B
CONECT      C15    4 C7   H15 H15A H15B
CONECT      O16    1 C9
CONECT      O17    2 C4   C18
CONECT      C18    4 O17  H18 H18A H18B
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     HN10    1 N10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    VVV             33
HETNAM     VVV 5,6,8-trimethoxy-4-methylquinolin-2(1H)-one
FORMUL      VVV    C13 H15 N1 O4

RESIDUE   VWN     43
CONECT      C1     3 N2   N8   C12
CONECT      N2     3 C1   C3   C7
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   O5  H41C H42C
CONECT      O5     2 C4   C6
CONECT      C6     4 O5   C7  H61C H62C
CONECT      C7     4 N2   C6  H71C H72C
CONECT      N8     2 C1   C9
CONECT      C9     3 N8   N10  C15
CONECT      N10    3 C9   C11  H10
CONECT      C11    3 N10  C12  O13
CONECT      C12    3 C1   C11  H12
CONECT      O13    1 C11
CONECT      C14    3 C15  N16  N17
CONECT      C15    4 C9   C14 H151 H152
CONECT      N16    3 C14  C19  C24
CONECT      N17    2 C14  C18
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 N16  C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    4 N16 H241 H242 H243
CONECT      H12    1 C12
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H10    1 N10
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    VWN             43
HETNAM     VWN 2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4
HETNAM   2 VWN -ylpyrimidin-4(3H)-one
FORMUL      VWN    C17 H19 N5 O2

RESIDUE   VWS     36
CONECT      CL1    1 C5
CONECT      C5     3 CL1  C4   C6
CONECT      C4     3 C5   C3   H1
CONECT      C3     3 C4   C1   H2
CONECT      C6     3 C5   C2   H3
CONECT      C2     3 C6   C1   H4
CONECT      C1     3 C3   C2   S1
CONECT      S1     4 C1   O1   O2   N1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C12  H5
CONECT      C12    3 N1   C7   C11
CONECT      C7     3 C12  C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C11    3 C12  C10  H8
CONECT      C10    3 C11  C13  C9
CONECT      C13    3 C10  C15  C14
CONECT      C15    3 C13  O4   O5
CONECT      O4     1 C15
CONECT      O5     2 C15  H9
CONECT      C9     3 C8   C10  O3
CONECT      O3     2 C9   C14
CONECT      C14    3 C13  O3   C16
CONECT      C16    4 C14  H10  H11  H12
CONECT      H1     1 C4
CONECT      H2     1 C3
CONECT      H3     1 C6
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C11
CONECT      H9     1 O5
CONECT      H10    1 C16
CONECT      H11    1 C16
CONECT      H12    1 C16
END   
HET    VWS             36
HETNAM     VWS 5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofur
HETNAM   2 VWS an-3-carboxylic acid
FORMUL      VWS    C16 H12 Cl1 N1 O5 S1

RESIDUE   VWW     60
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     3 CG   OE1  N1
CONECT      OE1    1 CD
CONECT      OXT    2 C    HXT
CONECT      N1     3 CD   CA1  H1
CONECT      CA1    4 N1   CB1  C1   HA1
CONECT      CB1    4 CA1  SG  HB21 HB31
CONECT      SG     2 CB1  CD1
CONECT      CD1    4 SG   CE   HD2  HD3
CONECT      CE     3 CD1  CZ1  CZ2
CONECT      CZ1    3 CE   CT1  HZ1
CONECT      CZ2    3 CE   CT2  HZ2
CONECT      CT1    3 CZ1  CH   HT1
CONECT      CT2    3 CZ2  CH   HT2
CONECT      CH     3 CT1  CT2  HH
CONECT      C1     3 CA1  O1   N2
CONECT      O1     1 C1
CONECT      N2     3 C1   CA2  H3
CONECT      CA2    4 N2   CB2  C2   HA2
CONECT      CB2    3 CA2  CG1  CG2
CONECT      CG1    3 CB2 CD11  HG1
CONECT     CD11    3 CG1  CE1  HD1
CONECT      CE1    3CD11  CD2  HE
CONECT      CD2    3 CE1  CG2 HD21
CONECT      CG2    3 CB2  CD2 HG21
CONECT      C2     3 CA2  O2  OXT1
CONECT      O2     1 C2
CONECT     OXT1    2 C2  HXT1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HXT    1 OXT
CONECT      H1     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HD2    1 CD1
CONECT      HD3    1 CD1
CONECT      HZ1    1 CZ1
CONECT      HZ2    1 CZ2
CONECT      HT1    1 CT1
CONECT      HT2    1 CT2
CONECT      HH     1 CH
CONECT      H3     1 N2
CONECT      HA2    1 CA2
CONECT      HG1    1 CG1
CONECT      HD1    1CD11
CONECT      HE     1 CE1
CONECT     HD21    1 CD2
CONECT     HG21    1 CG2
CONECT     HXT1    1OXT1
END   
HET    VWW             60
HETNAM     VWW L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]
HETNAM   2 VWW -L-cysteinamide
FORMUL      VWW    C23 H27 N3 O6 S1

RESIDUE    VX     16
CONECT      P1     4 O1   O2   C1   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   C2
CONECT      C1     4 P1   H1   H2   H3
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     4 C2   H31  H32  H33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      O3     2 P1   H3O
xxCONECT      H3O    1 O3
END   
HET    VX              16
HETNAM     VX  O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VX     C3 H9 O3 P1

RESIDUE   VX1     34
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     3 C6   C9   C23
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  N12  C22
CONECT      N12    2 C11  O13
CONECT      O13    2 N12  C14
CONECT      C14    3 O13  C15  C22
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17 CL19  C20
CONECT     CL19    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C15  C20  H21
CONECT      C22    3 C11  C14  C23
CONECT      C23    3 C8   C22  H23
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    VX1             34
HETNAM     VX1 4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2
HETNAM   2 VX1 -amine
FORMUL      VX1    C17 H11 Cl1 N4 O1

RESIDUE   VX2     44
CONECT      C1     4 C2   F1   F2   F3
CONECT      N2     2 C9   N1
CONECT      C3     3 C4   C2   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C9     3 N2   C10  N5
CONECT      C10    3 C9   C11  H10
CONECT      C12    3 C11  N3   N4
CONECT      C13    4 N3   C14  C18  H13
CONECT      C2     3 C1   C3   C7
CONECT      C7     3 C2   C6   H7
CONECT      C11    3 C10  C12  H11
CONECT      C15    4 C14  C16  H15 H15A
CONECT      N1     2 N2   C8
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      C6     3 C5   C7   C8
CONECT      C8     3 N1   C6   N5
CONECT      N3     3 C12  C13  HN3
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C13  C17  H18 H18A
CONECT      N4     2 C12  N5
CONECT      N5     3 C9   C8   N4
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN3    1 N3
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    VX2             44
HETNAM     VX2 N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazo
HETNAM   2 VX2 lo[4,3-b]pyridazin-6-amine
FORMUL      VX2    C18 H18 F3 N5

RESIDUE   VX3     39
CONECT      O2     1 C3
CONECT      C16    3 C9   C17  C23
CONECT      C19    3 C18  C20  H19
CONECT      C3     3 O2   O4   C5
CONECT      O4     2 C3   HO4
CONECT      C5     3 C3   C6   C26
CONECT      C6     3 C5   N7   C23
CONECT      N7     3 C6   C9   HN7
CONECT      C9     3 C16  N7   C10
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C19  C17  H18
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      C23    3 C16  C6   C24
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C5   C25  H26
CONECT      H19    1 C19
CONECT      HO4    1 O4
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HN7    1 N7
END   
HET    VX3             39
HETNAM     VX3 2,3-diphenyl-1H-indole-7-carboxylic acid
FORMUL      VX3    C21 H15 N1 O2

RESIDUE   VX6     61
CONECT      N1     3 C2   C6   C7
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C8
CONECT      C5     4 N4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      C7     4 N1   H71  H72  H73
CONECT      C8     3 N4   C9   N13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N11  N14
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  S23
CONECT      N13    2 C8   C12
CONECT      N14    3 C10  C15  H14
CONECT      C15    3 N14  C17  N20
CONECT      C17    3 C15  C18  H17
CONECT      C18    3 C17  N19  C21
CONECT      N19    2 C18  N20
CONECT      N20    3 C15  N19  H20
CONECT      C21    4 C18 H211 H212 H213
CONECT      S23    2 C12  C24
CONECT      C24    3 S23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  N30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      N30    3 C27  C31  H30
CONECT      C31    3 N30  O32  C33
CONECT      O32    1 C31
CONECT      C33    4 C31  C34  C35  H33
CONECT      C34    4 C33  C35 H341 H342
CONECT      C35    4 C33  C34 H351 H352
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H9     1 C9
CONECT      H14    1 N14
CONECT      H17    1 C17
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 N30
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    VX6             61
HETNAM     VX6 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1
HETNAM   2 VX6 -YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSU
HETNAM   3 VX6 LFANYL]-PHENYL}-AMIDE
FORMUL      VX6    C23 H28 N8 O1 S1

RESIDUE   VXA      8
CONECT      P1     4 O1   O2   C1   HP1
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      C1     4 P1   H11  H12  H13
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      HP1    1 P1
END   
HET    VXA              8
HETNAM     VXA METHYLPHOSPHONIC ACID ESTER GROUP
FORMUL      VXA    C1 H4 O2 P1 1-

RESIDUE   VXQ     22
CONECT      N      3 CB   HN   HNA
CONECT      C5     4 CM   CE1  H5   H5A
CONECT      CB     4 N    CG   HB   HBA
CONECT      OE     2 CM   CZ
CONECT      CG     3 CB   CD1  CD2
CONECT      CM     4 C5   OE   HM   HMA
CONECT      CZ     3 OE   CE1  CE2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 C5   CZ   CD1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HM     1 CM
CONECT      HMA    1 CM
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
END   
HET    VXQ             22
HETNAM     VXQ 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine
FORMUL      VXQ    C9 H11 N1 O1

RESIDUE   VXR     43
CONECT      C1     3 C2   O5   C6
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O5   C8
CONECT      O5     2 C1   C4
CONECT      C6     4 C1   C7   H61  H62
CONECT      C7     4 C6   H71  H72  H73
CONECT      C8     3 C4   C9   H8
CONECT      C9     3 C8   S10  C13
CONECT      S10    2 C9   C11
CONECT      C11    3 S10  N12  N14
CONECT      N12    2 C11  C13
CONECT      C13    3 C9   N12  O28
CONECT      N14    3 C11  C15 HN14
CONECT      C15    4 N14  C16  C17  H15
CONECT      C16    3 C15  C22  C26
CONECT      C17    3 C15  N18  N21
CONECT      N18    3 C17  N19 HN18
CONECT      N19    2 N18  N20
CONECT      N20    2 N19  N21
CONECT      N21    2 C17  N20
CONECT      C22    3 C16  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  F
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C16  C25  H26
CONECT      F      1 C24
CONECT      O28    1 C13
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H8     1 C8
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    VXR             43
HETNAM     VXR (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPH
HETNAM   2 VXR ENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-
HETNAM   3 VXR ONE
FORMUL      VXR    C18 H15 F1 N6 O2 S1

RESIDUE   VXU     26
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C1     3 C2   C11  H1
CONECT      C4     3 C3   C5   C12
CONECT      C11    3 C1   C5   O10
CONECT      C5     3 C4   C11  O6
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C9     4 C8   O10 H91C H92C
CONECT      C7     4 C8   O6  H71C H72C
CONECT      C12    4 C4   N13 H121 H122
CONECT      N13    3 C12 H131 H132
CONECT      O10    2 C11  C9
CONECT      O6     2 C5   C7
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H1     1 C1
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    VXU             26
HETSYN     VXU CC00413
HETNAM     VXU 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
FORMUL      VXU    C10 H13 N1 O2

RESIDUE   VXX     23
CONECT      C1     3 CO1  CO2  CC
CONECT      CO1    3 C1   CM1  HO1
CONECT      CO2    3 C1   CM2  HO2
CONECT      CM1    3 CO1  CZ   HM1
CONECT      CM2    3 CO2  OM   CZ
CONECT      OM     2 CM2  CV
CONECT      CZ     3 CM1  CM2  O3
CONECT      CC     3 C1   O1   O2
CONECT      CV     4 OM  HVC1 HVC2 HVC3
CONECT      O1     1 CC
CONECT      O2     2 CC   C9
CONECT      O3     2 CZ   H3
CONECT      C9     4 O2  H9C1 H9C2 H9C3
CONECT      HO1    1 CO1
CONECT      HO2    1 CO2
CONECT      HM1    1 CM1
CONECT     HVC1    1 CV
CONECT     HVC2    1 CV
CONECT     HVC3    1 CV
CONECT      H3     1 O3
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT     H9C3    1 C9
END   
HET    VXX             23
HETNAM     VXX METHYL VANILLATE
FORMUL      VXX    C9 H10 O4

RESIDUE   VYD     68
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C5   H3
CONECT      C4     3 C2   C6   H4
CONECT      C5     3 C3   C6   N26
CONECT      C6     3 C4   C5   CL
CONECT      C7     3 C9   N26  O29
CONECT      C8     3 C14  N28  O30
CONECT      C9     4 C7   N27  H5   H6
CONECT      C10    4 C14  C15  H7   H8
CONECT      C11    4 C14  N25  H9   H10
CONECT      C12    4 C15  N25  H11  H12
CONECT      C13    4 C16  N26  H13  H14
CONECT      C14    4 C8   C10  C11  H15
CONECT      C15    4 C10  C12  C21  H16
CONECT      C16    4 C13  C17  C18  N27
CONECT      C17    4 C16  H17  H18  H19
CONECT      C18    4 C16  H20  H21  H22
CONECT      C19    4 C24  H23  H24  H25
CONECT      C20    4 C24  H26  H27  H28
CONECT      C21    4 C15  N27  H29  H30
CONECT      C22    4 C23  C24  H31  H32
CONECT      C23    4 C22  N28  H33  H34
CONECT      C24    4 C19  C20  C22  H35
CONECT      N25    3 C11  C12  H36
CONECT      N26    3 C5   C7   C13
CONECT      N27    3 C9   C16  C21
CONECT      N28    3 C8   C23  H39
CONECT      O29    1 C7
CONECT      O30    1 C8
CONECT      CL     1 C6
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C9
CONECT      H6     1 C9
CONECT      H7     1 C10
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 C11
CONECT      H11    1 C12
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C13
CONECT      H15    1 C14
CONECT      H16    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C17
CONECT      H19    1 C17
CONECT      H20    1 C18
CONECT      H21    1 C18
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C19
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 C20
CONECT      H28    1 C20
CONECT      H29    1 C21
CONECT      H30    1 C21
CONECT      H31    1 C22
CONECT      H32    1 C22
CONECT      H33    1 C23
CONECT      H34    1 C23
CONECT      H35    1 C24
CONECT      H36    1 N25
CONECT      H39    1 N28
END   
HET    VYD             68
HETNAM     VYD (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopipera
HETNAM   2 VYD zin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxam
HETNAM   3 VYD ide
FORMUL      VYD    C24 H37 Cl1 N4 O2

RESIDUE   VYE     65
CONECT      C1     4 C2   C6   C23  H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     4 N3   C5   H6   H7
CONECT      C5     4 C4   C6   N7   H8
CONECT      C6     4 C1   C5   H9   H10
CONECT      N7     3 C5   C8   C12
CONECT      C8     4 N7   C9   H12  H13
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C9   C11  C16
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    4 N7   C11  C14  C15
CONECT      O13    1 C9
CONECT      C14    4 C12  H16  H17  H18
CONECT      C15    4 C12  H19  H20  H21
CONECT      C16    3 N10  C17  C21
CONECT      C17    3 C16  C18  CL1
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C16  C20  H25
CONECT      CL1    1 C17
CONECT      C23    3 C1   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H26
CONECT      C26    4 N25  C27  H27  H28
CONECT      C27    4 C26  C28  H29  H30
CONECT      C28    4 C27  C29  C30  H31
CONECT      C29    4 C28  H32  H33  H34
CONECT      C30    4 C28  H35  H36  H37
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 N25
CONECT      H27    1 C26
CONECT      H28    1 C26
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C29
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C30
CONECT      H37    1 C30
END   
HET    VYE             65
HETNAM     VYE (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz
HETNAM   2 VYE in-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
FORMUL      VYE    C23 H35 Cl1 N4 O2

RESIDUE   VYF     77
CONECT      C1     4 C2   C6   C23  H1
CONECT      C2     4 C1   N3   H2   H3
CONECT      N3     3 C2   C4   H4
CONECT      C4     4 N3   C5   H6   H7
CONECT      C5     4 C4   C6   N7   H8
CONECT      C6     4 C1   C5   H9   H10
CONECT      N7     3 C5   C8   C12
CONECT      C8     4 N7   C9   H12  H13
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C9   C11  C16
CONECT      C11    4 N10  C12  H14  H15
CONECT      C12    4 N7   C11  C14  C15
CONECT      O13    1 C9
CONECT      C14    4 C12  H16  H17  H18
CONECT      C15    4 C12  H19  H20  H21
CONECT      C16    3 N10  C17  C21
CONECT      C17    3 C16  C18  CL1
CONECT      C18    3 C17  C19  H22
CONECT      C19    3 C18  C20  H23
CONECT      C20    3 C19  C21  H24
CONECT      C21    3 C16  C20  H25
CONECT      CL1    1 C17
CONECT      C23    3 C1   O24  N25
CONECT      O24    1 C23
CONECT      N25    3 C23  C26  H26
CONECT      C26    4 N25  C27  C28  H27
CONECT      C27    4 C26  C32  H28  H29
CONECT      C28    4 C26  C29  H30  H31
CONECT      C29    4 C28  C30  C31  H32
CONECT      C30    4 C29  H33  H34  H35
CONECT      C31    4 C29  H36  H37  H38
CONECT      C32    4 C27  C33  C34  H39
CONECT      C33    4 C32  H40  H41  H42
CONECT      C34    4 C32  H43  H44  H45
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 N3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C11
CONECT      H15    1 C11
CONECT      H16    1 C14
CONECT      H17    1 C14
CONECT      H18    1 C14
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C18
CONECT      H23    1 C19
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 N25
CONECT      H27    1 C26
CONECT      H28    1 C27
CONECT      H29    1 C27
CONECT      H30    1 C28
CONECT      H31    1 C28
CONECT      H32    1 C29
CONECT      H33    1 C30
CONECT      H34    1 C30
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C31
CONECT      H38    1 C31
CONECT      H39    1 C32
CONECT      H40    1 C33
CONECT      H41    1 C33
CONECT      H42    1 C33
CONECT      H43    1 C34
CONECT      H44    1 C34
CONECT      H45    1 C34
END   
HET    VYF             77
HETNAM     VYF (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperaz
HETNAM   2 VYF in-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carbox
HETNAM   3 VYF amide
FORMUL      VYF    C27 H43 Cl1 N4 O2

RESIDUE   VZ4     53
CONECT      CAA    4 CAI  HAA HAAA HAAB
CONECT      CAB    4 CAY  HAB HABA HABB
CONECT      NAC    3 SAZ HNAC HNAA
CONECT      OAD    1 CAQ
CONECT      OAE    1 SAZ
CONECT      OAF    1 SAZ
CONECT      CAG    3 CAS  CAT  HAG
CONECT      CAH    3 CAR  CAU  HAH
CONECT      CAI    4 CAA  CAR  HAI HAIA
CONECT      CAJ    4 CAL  CAQ  HAJ HAJA
CONECT      CAK    4 CAM  CAS  HAK HAKA
CONECT      CAL    4 CAJ  CAX  HAL HALA
CONECT      CAM    4 CAK  CAW  HAM HAMA
CONECT      CAN    4 CAO  CAV  HAN HANA
CONECT      CAO    4 CAN  CAY  HAO HAOA
CONECT      OAP    2 CAT  SAZ
CONECT      CAQ    3 OAD  CAJ  CAY
CONECT      CAR    3 CAH  CAI  CAT
CONECT      CAS    3 CAG  CAK  CAU
CONECT      CAT    3 CAG  OAP  CAR
CONECT      CAU    3 CAH  CAS  CAV
CONECT      CAV    4 CAN  CAU  CAW  HAV
CONECT      CAW    4 CAM  CAV  CAX  HAW
CONECT      CAX    4 CAL  CAW  CAY  HAX
CONECT      CAY    4 CAB  CAO  CAQ  CAX
CONECT      SAZ    4 NAC  OAE  OAF  OAP
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAV    1 CAV
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    VZ4             53
HETNAM     VZ4 (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfam
HETNAM   2 VZ4 ate
FORMUL      VZ4    C20 H27 N1 O4 S1

RESIDUE   VZ5     55
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 N1   O1   O2   O3
CONECT      C2     3 C1   C3   O3
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   C19
CONECT      O3     2 S1   C2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  C14  H9
CONECT      C10    4 C5   C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C9   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  O17  H17
CONECT      O17    2 C17 HO17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    4 C3   C20  H19 H19A
CONECT      C20    4 C19  H20 H20A H20B
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H4     1 C4
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H7     1 C7
CONECT      H17    1 C17
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H18    1 C18
CONECT      H8A    1 C8
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT     HO17    1 O17
END   
HET    VZ5             55
HETNAM     VZ5 (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trie
HETNAM   2 VZ5 n-3-yl sulfamate
FORMUL      VZ5    C20 H29 N1 O4 S1

RESIDUE   VZV     70
CONECT      O43    1 C42
CONECT      C42    3 O43  N5   C37
CONECT      N5     3 C42  C4   C1
CONECT      C4     4 N5   C6   C3   H1
CONECT      C6     3 C4   O10  N7
CONECT      O10    1 C6
CONECT      N7     3 C6   C9   C8
CONECT      C9     4 N7   H2   H3   H4
CONECT      C8     4 N7   H5   H6   H7
CONECT      C3     4 C4   C2   H8   H9
CONECT      C2     4 C3   C1   H10  H11
CONECT      C1     4 N5   C2   H12  H13
CONECT      C37    3 C42  C38  S36
CONECT      C38    3 C37  C39  N35
CONECT      C39    4 C38  C41  C40  H16
CONECT      C41    4 C39  H17  H18  H19
CONECT      C40    4 C39  H20  H21  H22
CONECT      N35    3 C38  C31  C34
CONECT      C31    4 N35  C24  C32  H23
CONECT      C24    3 C31  C23  C25
CONECT      C23    3 C24  C22  H24
CONECT      C22    3 C23  C21  H25
CONECT      C25    3 C24  C26  H26
CONECT      C26    3 C25  C21  H27
CONECT      C21    3 C22  C26  CL2
CONECT      CL2    1 C21
CONECT      S36    2 C37  C34
CONECT      C34    3 N35  S36  N33
CONECT      N33    2 C34  C32
CONECT      C32    4 C31  N33  C44  C15
CONECT      C44    4 C32  H28  H29  H30
CONECT      C15    3 C32  C16  C14
CONECT      C16    3 C15  C11  H31
CONECT      C11    3 C16  C12  H32
CONECT      C14    3 C15  C13  H33
CONECT      C13    3 C14  C12  H34
CONECT      C12    3 C11  C13  CL1
CONECT      CL1    1 C12
CONECT      H1     1 C4
CONECT      H2     1 C9
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C8
CONECT      H6     1 C8
CONECT      H7     1 C8
CONECT      H8     1 C3
CONECT      H9     1 C3
CONECT      H10    1 C2
CONECT      H11    1 C2
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H16    1 C39
CONECT      H17    1 C41
CONECT      H18    1 C41
CONECT      H19    1 C41
CONECT      H20    1 C40
CONECT      H21    1 C40
CONECT      H22    1 C40
CONECT      H23    1 C31
CONECT      H24    1 C23
CONECT      H25    1 C22
CONECT      H26    1 C25
CONECT      H27    1 C26
CONECT      H28    1 C44
CONECT      H29    1 C44
CONECT      H30    1 C44
CONECT      H31    1 C16
CONECT      H32    1 C11
CONECT      H33    1 C14
CONECT      H34    1 C13
END   
HET    VZV             70
HETNAM     VZV 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-
HETNAM   2 VZV 2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbon
HETNAM   3 VZV yl}-N,N-dimethyl-L-prolinamide
FORMUL      VZV    C29 H32 Cl2 N4 O2 S1

RESIDUE   VZZ     39
CONECT      O3     1 C12
CONECT      C12    3 O3   O4   C11
CONECT      O4     2 C12  HO4
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8   H91  H92
CONECT      C8     4 C9   C7   H81  H82
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   H61  H62
CONECT      C5     4 C6   C4   H51  H52
CONECT      C4     4 C5   C3   H41  H42
CONECT      C3     4 C4   C2   H31  H32
CONECT      C2     4 C3   O2   H21  H22
CONECT      O2     2 C2   C1
CONECT      C1     3 O2   O1   S1
CONECT      O1     1 C1
CONECT      S1     2 C1   HS1
CONECT      HO4    1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      HS1    1 S1
END   
HET    VZZ             39
HETNAM     VZZ 11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
FORMUL      VZZ    C12 H22 O4 S1

RESIDUE     W      1
END   
HET    W                1
HETNAM     W   TUNGSTEN ION
FORMUL      W      W1 6+

RESIDUE   W01     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM21 HM22 HM23
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM61 HM62 HM63
CONECT      C2A    3 C4B  N1A  N3A
CONECT      N1A    2 C2A  N5A
CONECT      N3A    2 C2A  N4A
CONECT      N4A    3 N3A  CM4  N5A
CONECT      CM4    4 N4A HM41 HM42 HM43
CONECT      N5A    2 N1A  N4A
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
END   
HET    W01             45
HETSYN     W01 WIN61209
HETNAM     W01 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W01 2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
FORMUL      W01    C17 H21 N5 O2

RESIDUE   W02     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM33 HM32 HM31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C2 H1C1
CONECT      C2C    4 C1C  C3C H2C2 H2C1
CONECT      C3C    4 C2C  O1B H3C2 H3C1
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM23 HM22 HM21
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  N2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM63 HM62 HM61
CONECT      N2A    3 C4B  N1A  N3A
CONECT      N1A    2 N2A  N5A
CONECT      N3A    2 N2A  C4A
CONECT      C4A    3 N3A  CM4  N5A
CONECT      CM4    4 C4A HM43 HM42 HM41
CONECT      N5A    2 N1A  C4A
CONECT     HM33    1 CM3
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT      H4     1 C4
CONECT     H1C2    1 C1C
CONECT     H1C1    1 C1C
CONECT     H2C2    1 C2C
CONECT     H2C1    1 C2C
CONECT     H3C2    1 C3C
CONECT     H3C1    1 C3C
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM63    1 CM6
CONECT     HM62    1 CM6
CONECT     HM61    1 CM6
CONECT     HM43    1 CM4
CONECT     HM42    1 CM4
CONECT     HM41    1 CM4
END   
HET    W02             45
HETSYN     W02 WIN68934
HETNAM     W02 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W02 4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
FORMUL      W02    C17 H21 N5 O2

RESIDUE   W03     46
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM33 HM32 HM31
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C2 H1C1
CONECT      C2C    4 C1C  C3C H2C2 H2C1
CONECT      C3C    4 C2C  O1B H3C2 H3C1
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM23 HM22 HM21
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM63 HM62 HM61
CONECT      C2A    3 C4B  C1A  N3A
CONECT      C1A    3 C2A  O5A  H1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  CM4  O5A
CONECT      CM4    4 C4A HM43 HM42 HM41
CONECT      O5A    2 C1A  C4A
CONECT     HM33    1 CM3
CONECT     HM32    1 CM3
CONECT     HM31    1 CM3
CONECT      H4     1 C4
CONECT     H1C2    1 C1C
CONECT     H1C1    1 C1C
CONECT     H2C2    1 C2C
CONECT     H2C1    1 C2C
CONECT     H3C2    1 C3C
CONECT     H3C1    1 C3C
CONECT     HM23    1 CM2
CONECT     HM22    1 CM2
CONECT     HM21    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM63    1 CM6
CONECT     HM62    1 CM6
CONECT     HM61    1 CM6
CONECT      H1A    1 C1A
CONECT     HM43    1 CM4
CONECT     HM42    1 CM4
CONECT     HM41    1 CM4
END   
HET    W03             46
HETSYN     W03 WIN65099
HETNAM     W03 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[
HETNAM   2 W03 2-METHYL-4-ISOXAZOLYL]-PHENOL
FORMUL      W03    C19 H22 N2 O3

RESIDUE   W05     43
CONECT      C1     3 C2   O19  O20
CONECT      C2     4 C1   C3   N14  H2
CONECT      C3     4 C2   C4  H3C1 H3C2
CONECT      C4     4 C3   C7  H4C1 H4C2
CONECT      C7     4 C4   C10 H7C1 H7C2
CONECT      C10    3 C7   N11  O15
CONECT      N11    3 C10  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    3 C12  O18  N29
CONECT      N14    3 C2  H141 H142
CONECT      O15    1 C10
CONECT      C16    4 C12  S17 H161 H162
CONECT      S17    2 C16  HS1
CONECT      O18    1 C13
CONECT      O19    2 C1   H19
CONECT      O20    1 C1
CONECT      N29    3 C13  C30  H29
CONECT      C30    4 N29  C31  C32  H30
CONECT      C31    3 C30  O42  O43
CONECT      C32    4 C30 H321 H322 H323
CONECT      O42    1 C31
CONECT      O43    2 C31  H43
CONECT      H2     1 C2
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H19    1 O19
CONECT      H29    1 N29
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H43    1 O43
CONECT      HS1    1 S17
END   
HET    W05             43
HETNAM     W05 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-ALANINE
FORMUL      W05    C12 H21 N3 O6 S1

RESIDUE   W07     63
CONECT      C4     3 C5   C9   O03
CONECT      C3     4 C2   O03  H1   H2
CONECT      C2     4 C3   C1   O02  H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C5   C7   H5
CONECT      C10    4 C11  C13  C7   C12
CONECT      C9     3 C4   C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C1     4 C2   O01  H8   H9
CONECT      C11    4 C10  H10  H11  H12
CONECT      C13    3 C10  C18  C14
CONECT      C16    3 C17  C15  O04
CONECT      C17    3 C16  C18  H13
CONECT      C18    3 C13  C17  H14
CONECT      C19    4 C20  O04  H15  H16
CONECT      C20    4 C19  C21  O05  H17
CONECT      C21    4 C20  C22  C23  C24
CONECT      O01    2 C1   H18
CONECT      O02    2 C2   H19
CONECT      O03    2 C4   C3
CONECT      C7     3 C6   C10  C8
CONECT      C12    4 C10  H20  H21  H22
CONECT      C14    3 C13  C15  H23
CONECT      C15    3 C16  C14  H24
CONECT      O04    2 C16  C19
CONECT      O05    2 C20  H25
CONECT      C22    4 C21  H26  H27  H28
CONECT      C23    4 C21  H29  H30  H31
CONECT      C24    4 C21  H32  H33  H34
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 C5
CONECT      H5     1 C6
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C1
CONECT      H9     1 C1
CONECT      H10    1 C11
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C19
CONECT      H16    1 C19
CONECT      H17    1 C20
CONECT      H18    1 O01
CONECT      H19    1 O02
CONECT      H20    1 C12
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C14
CONECT      H24    1 C15
CONECT      H25    1 O05
CONECT      H26    1 C22
CONECT      H27    1 C22
CONECT      H28    1 C22
CONECT      H29    1 C23
CONECT      H30    1 C23
CONECT      H31    1 C23
CONECT      H32    1 C24
CONECT      H33    1 C24
CONECT      H34    1 C24
END   
HET    W07             63
HETNAM     W07 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}
HETNAM   2 W07 phenyl)propan-2-yl]phenoxy}propane-1,2-diol
FORMUL      W07    C24 H34 O5

RESIDUE   W11     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   CM3  C4
CONECT      CM3    4 C3  HM31 HM32 HM33
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CM2  C3B
CONECT      CM2    4 C2B HM21 HM22 HM23
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CM6
CONECT      CM6    4 C6B HM61 HM62 HM63
CONECT      C2A    3 C4B  N1A  N3A
CONECT      N1A    2 C2A  O1A
CONECT      N3A    2 C2A  C3A
CONECT      C3A    3 N3A  CM4  O1A
CONECT      CM4    4 C3A  F1   F2   F3
CONECT      O1A    2 N1A  C3A
CONECT      F1     1 CM4
CONECT      F2     1 CM4
CONECT      F3     1 CM4
CONECT     HM31    1 CM3
CONECT     HM32    1 CM3
CONECT     HM33    1 CM3
CONECT      H41    1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     HM61    1 CM6
CONECT     HM62    1 CM6
CONECT     HM63    1 CM6
END   
HET    W11             45
HETSYN     W11 WIN63843
HETNAM     W11 3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-
HETNAM   2 W11 PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE
FORMUL      W11    C18 H18 F3 N3 O3

RESIDUE   W12     75
CONECT      C4     3 C5   O03  C9
CONECT      C5     3 C4   C6   H1
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C6   C8   C10
CONECT      C8     3 C7   C9   H3
CONECT      C10    4 C7   C13  C11  C12
CONECT      C13    3 C10  C18  C14
CONECT      C15    3 C14  C16  H4
CONECT      C11    4 C10  C25  H5   H6
CONECT      C20    4 C21  C19  O05  H7
CONECT      C21    4 C20  C22  C24  C23
CONECT      C22    4 C21  H8   H9   H10
CONECT      C24    4 C21  H11  H12  H13
CONECT      C26    4 C28  C12  H14  H15
CONECT      C28    4 C26  H16  H17  H18
CONECT      O01    2 C1   H19
CONECT      C1     4 O01  C2   H20  H21
CONECT      C2     4 C1   O02  C3   H22
CONECT      O02    2 C2   H23
CONECT      C3     4 C2   O03  H24  H25
CONECT      O03    2 C4   C3
CONECT      C9     3 C4   C8   H26
CONECT      C25    4 C11  C27  H27  H28
CONECT      C27    4 C25  H29  H30  H31
CONECT      C12    4 C10  C26  H32  H33
CONECT      C18    3 C13  C17  H34
CONECT      C17    3 C18  C16  H35
CONECT      C14    3 C13  C15  H36
CONECT      C16    3 C15  C17  O04
CONECT      O04    2 C16  C19
CONECT      C19    4 C20  O04  H37  H38
CONECT      O05    2 C20  H39
CONECT      C23    4 C21  H40  H41  H42
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C15
CONECT      H5     1 C11
CONECT      H6     1 C11
CONECT      H7     1 C20
CONECT      H8     1 C22
CONECT      H9     1 C22
CONECT      H10    1 C22
CONECT      H11    1 C24
CONECT      H12    1 C24
CONECT      H13    1 C24
CONECT      H14    1 C26
CONECT      H15    1 C26
CONECT      H16    1 C28
CONECT      H17    1 C28
CONECT      H18    1 C28
CONECT      H19    1 O01
CONECT      H20    1 C1
CONECT      H21    1 C1
CONECT      H22    1 C2
CONECT      H23    1 O02
CONECT      H24    1 C3
CONECT      H25    1 C3
CONECT      H26    1 C9
CONECT      H27    1 C25
CONECT      H28    1 C25
CONECT      H29    1 C27
CONECT      H30    1 C27
CONECT      H31    1 C27
CONECT      H32    1 C12
CONECT      H33    1 C12
CONECT      H34    1 C18
CONECT      H35    1 C17
CONECT      H36    1 C14
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 O05
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C23
END   
HET    W12             75
HETNAM     W12 (2S)-3-{4-[4-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}
HETNAM   2 W12 phenyl)heptan-4-yl]phenoxy}propane-1,2-diol
FORMUL      W12    C28 H42 O5

RESIDUE   W14     27
CONECT      OAA    1 CAL
CONECT      OAB    2 CAM HOAB
CONECT      FAC    1 CAQ
CONECT      FAD    1 CAQ
CONECT      FAE    1 CAQ
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAG    3 CAF  CAN  HAG
CONECT      CAH    3 CAM  CAO  HAH
CONECT      CAI    4 CAJ  CAN  HAI HAIA
CONECT      CAJ    4 CAI  NAP  HAJ HAJA
CONECT      CAK    4 CAO  NAP  HAK HAKA
CONECT      CAL    3 OAA  NAP  CAQ
CONECT      CAM    3 OAB  CAF  CAH
CONECT      CAN    3 CAG  CAI  CAO
CONECT      CAO    3 CAH  CAK  CAN
CONECT      NAP    3 CAJ  CAK  CAL
CONECT      CAQ    4 FAC  FAD  FAE  CAL
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    W14             27
HETNAM     W14 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
FORMUL      W14    C11 H10 F3 N1 O2

RESIDUE   W16     15
CONECT      CLA    1 CAC
CONECT      CAC    4 CLA  CAD HAC1 HAC2
CONECT      CAD    4 CAC  CAI HAD1 HAD2
CONECT      CAI    3 CAD  SAG  NAF
CONECT      SAG    2 CAI  CAH
CONECT      NAF    2 CAI  NAE
CONECT      NAE    2 NAF  CAH
CONECT      CAH    3 SAG  NAE  NAA
CONECT      NAA    3 CAH HAA1 HAA2
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    W16             15
HETNAM     W16 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE
FORMUL      W16    C4 H6 Cl1 N3 S1

RESIDUE   W19     57
CONECT      C1     3 C3   C5   H1
CONECT      C2     3 C4   C12  H2
CONECT      C3     3 C1   C13  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C1   C15  H5
CONECT      C6     3 C8   C10  H6
CONECT      C7     3 C12  C16  H7
CONECT      C8     3 C6   S34  H8
CONECT      C9     3 N26  N27  H9
CONECT      C10    3 C6   C13  C15
CONECT      C11    3 C17  C18  C19
CONECT      C12    3 C2   C7   N29
CONECT      C13    3 C3   C10  O33
CONECT      C14    3 C4   C16  O33
CONECT      C15    3 C5   C10  S34
CONECT      C16    3 C7   C14  CL1
CONECT      C17    3 C11  N26  N28
CONECT      C18    3 C11  N27  N29
CONECT      C19    3 C11  C20  H10
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C20  N30  O31
CONECT      C22    4 C20  C23  H11  H12
CONECT      C23    4 C22  N28  H13  H14
CONECT      C24    4 C25  N30  H15  H16
CONECT      C25    4 C24  O32  H17  H18
CONECT      N26    2 C9   C17
CONECT      N27    2 C9   C18
CONECT      N28    3 C17  C23  H19
CONECT      N29    3 C12  C18  H20
CONECT      N30    3 C21  C24  H21
CONECT      O31    1 C21
CONECT      O32    2 C25  H22
CONECT      O33    2 C13  C14
CONECT      S34    2 C8   C15
CONECT      CL1    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C19
CONECT      H11    1 C22
CONECT      H12    1 C22
CONECT      H13    1 C23
CONECT      H14    1 C23
CONECT      H15    1 C24
CONECT      H16    1 C24
CONECT      H17    1 C25
CONECT      H18    1 C25
CONECT      H19    1 N28
CONECT      H20    1 N29
CONECT      H21    1 N30
CONECT      H22    1 O32
END   
HET    W19             57
HETNAM     W19 4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N
HETNAM   2 W19 -(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine
HETNAM   3 W19 -6-carboxamide
FORMUL      W19    C25 H22 Cl1 N5 O3 S1

RESIDUE   W1G     31
CONECT      CAG    3 CAE  CAP  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAP  HAH
CONECT      CAP    3 CAG  CAH  OAM
CONECT      OAM    2 CAP  CAQ
CONECT      CAQ    3 OAM  CAJ  CAN
CONECT      CAJ    3 CAQ  CAI  HAJ
CONECT      CAI    3 CAJ  CAO  HAI
CONECT      CAO    3 CAI  CAL  CAK
CONECT      CAL    4 CAO  CAC HAL1 HAL2
CONECT      CAC    3 CAL  CAA  HAC
CONECT      CAA    3 CAC HAA1 HAA2
CONECT      CAK    3 CAO  CAN  HAK
CONECT      CAN    3 CAQ  CAK  OAB
CONECT      OAB    2 CAN  HAB
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAK    1 CAK
CONECT      HAC    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HAB    1 OAB
END   
HET    W1G             31
HETNAM     W1G 2-PHENOXY-5-(2-PROPENYL)PHENOL
FORMUL      W1G    C15 H14 O2

RESIDUE   W22     31
CONECT      O1     1 C9
CONECT      C9     3 O1   C10  N1
CONECT      C10    4 C9   C11  N2   H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    3 C11  O3   O2
CONECT      O3     2 C12  H3
CONECT      O2     1 C12
CONECT      N1     3 C9   C8   C7
CONECT      C8     4 N1  H81C H82C H83C
CONECT      C7     4 N1   C4  H71C H72C
CONECT      C4     3 C7   C5   C3
CONECT      C5     3 C4   N2   C6
CONECT      N2     3 C10  C5   H2
CONECT      C3     3 C4   C2   HA
CONECT      C2     3 C3   C1   HB
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C5   C1   H6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H2     1 N2
CONECT      H3     1 O3
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HA     1 C3
CONECT      H6     1 C6
CONECT      HB     1 C2
CONECT      H1     1 C1
END   
HET    W22             31
HETNAM     W22 [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodia
HETNAM   2 W22 zepin-2-yl]acetic acid
FORMUL      W22    C12 H14 N2 O3

RESIDUE   W23     28
CONECT      CAA    3 CAB  CAC  CAD
CONECT      CAB    3 CAA  CAE  CAF
CONECT      CAC    3 CAA  CAH  HAC
CONECT      CAD    4 CAA  CAI  HAD HADA
CONECT      CAE    3 CAB  CAG  HAE
CONECT      CAF    4 CAB  NAN  HAF HAFA
CONECT      CAG    3 CAE  CAH  HAG
CONECT      CAH    3 CAC  CAG  OAO
CONECT      CAI    4 CAD  NAN  HAI HAIA
CONECT      CAJ    4 FAK  FAL  FAM  SAR
CONECT      FAK    1 CAJ
CONECT      FAL    1 CAJ
CONECT      FAM    1 CAJ
CONECT      NAN    3 CAF  CAI  SAR
CONECT      OAO    2 CAH HOAO
CONECT      OAP    1 SAR
CONECT      OAQ    1 SAR
CONECT      SAR    4 CAJ  NAN  OAP  OAQ
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HOAO    1 OAO
END   
HET    W23             28
HETNAM     W23 2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquin
HETNAM   2 W23 olin-6-ol
FORMUL      W23    C10 H10 F3 N1 O3 S1

RESIDUE   W29     27
CONECT      O2     2 C10  HO2
CONECT      C10    3 O2   C05  C06
CONECT      C05    3 C10  O1   C03
CONECT      O1     2 C05  HO1
CONECT      C03    3 C05  C01  H03
CONECT      C06    3 C10  C04  H06
CONECT      C04    3 C06  C01  H04
CONECT      C01    3 C03  C04  C02
CONECT      C02    3 C01  S    C08
CONECT      S      2 C02  C07
CONECT      C07    3 S    C09  H07
CONECT      C09    3 C07  C08  H09
CONECT      C08    3 C02  C09  C11
CONECT      C11    4 C08  C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      HO2    1 O2
CONECT      HO1    1 O1
CONECT      H03    1 C03
CONECT      H06    1 C06
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    W29             27
HETNAM     W29 4-(3-ethylthiophen-2-yl)benzene-1,2-diol
FORMUL      W29    C12 H12 O2 S1

RESIDUE   W2E     33
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      OAB    2 CAA  CAC
CONECT      CAC    3 OAB  OAD  CAE
CONECT      OAD    1 CAC
CONECT      CAE    3 CAC  CAJ  CAF
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAI  CAG  CAK
CONECT      CAK    3 CAH  N1   N
CONECT      CAT    3 CAS  CAO  N
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  CAM
CONECT      CAM    3 CAO  N1   OAN
CONECT      N1     3 CAK  CAM  H1
CONECT      OAN    1 CAM
CONECT      N      2 CAK  CAT
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      H1     1 N1
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
END   
HET    W2E             33
HETNAM     W2E METHYL 4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)BENZOATE
FORMUL      W2E    C16 H12 N2 O3

RESIDUE   W2P     67
CONECT      C1     3 C2   C6   N34
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   CL9
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   C10  C14
CONECT      CL9    1 C3
CONECT      C10    3 C8   C11  H4
CONECT      C11    3 C10  C12  H5
CONECT      C12    3 C11  C13  H6
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C8   C13  H7
CONECT      C15    4 C13  F16  F17  F18
CONECT      F16    1 C15
CONECT      F17    1 C15
CONECT      F18    1 C15
CONECT      N19    2 C20  C23
CONECT      C20    3 N19  N21  H8
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C24  N34
CONECT      C23    3 N19  C24  C27
CONECT      C24    3 C22  C23  N25
CONECT      N25    3 C24  C26  C28
CONECT      C26    3 N25  C27  H9
CONECT      C27    3 C23  C26  H10
CONECT      C28    4 N25  C29  H11  H12
CONECT      C29    4 C28  N30  H13  H14
CONECT      N30    3 C29  C31  H15
CONECT      C31    3 N30  C32  O33
CONECT      C32    4 C31  C35  H16  H17
CONECT      O33    1 C31
CONECT      N34    3 C1   C22  H18
CONECT      C35    4 C32  C36  H19  H20
CONECT      C36    4 C35  N37  H21  H22
CONECT      N37    3 C36  C38  C39
CONECT      C38    4 N37  H24  H25  H26
CONECT      C39    4 N37  H27  H28  H29
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C10
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C14
CONECT      H8     1 C20
CONECT      H9     1 C26
CONECT      H10    1 C27
CONECT      H11    1 C28
CONECT      H12    1 C28
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 N30
CONECT      H16    1 C32
CONECT      H17    1 C32
CONECT      H18    1 N34
CONECT      H19    1 C35
CONECT      H20    1 C35
CONECT      H21    1 C36
CONECT      H22    1 C36
CONECT      H24    1 C38
CONECT      H25    1 C38
CONECT      H26    1 C38
CONECT      H27    1 C39
CONECT      H28    1 C39
CONECT      H29    1 C39
END   
HET    W2P             67
HETNAM     W2P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl
HETNAM   2 W2P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimet
HETNAM   3 W2P hylamino)butanamide
FORMUL      W2P    C27 H28 Cl1 F3 N6 O2

RESIDUE   W2R     73
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C13  H2
CONECT      C3     3 C5   C14  H3
CONECT      C4     3 C1   C15  H4
CONECT      C5     3 C3   C16  H5
CONECT      C6     3 C9   C11  H6
CONECT      C7     3 C13  C15  H7
CONECT      C8     3 C14  C17  H8
CONECT      C9     3 C6   N32  H9
CONECT      C10    3 N30  N31  H10
CONECT      C11    3 C6   C12  N30
CONECT      C12    3 C11  C18  N32
CONECT      C13    3 C2   C7   N34
CONECT      C14    3 C3   C8   N33
CONECT      C15    3 C4   C7   O38
CONECT      C16    3 C5   C17  O38
CONECT      C17    3 C8   C16  CL1
CONECT      C18    3 C12  N31  N33
CONECT      C19    3 N34  N35  O36
CONECT      C20    4 C21  C22  H11  H12
CONECT      C21    4 C20  C23  H13  H14
CONECT      C22    4 C20  C24  H15  H16
CONECT      C23    4 C21  C25  H17  H18
CONECT      C24    4 C22  C25  H19  H20
CONECT      C25    4 C23  C24  N35  H21
CONECT      C26    4 C27  N32  H22  H23
CONECT      C27    4 C26  O39  H24  H25
CONECT      C28    4 C29  O37  H26  H27
CONECT      C29    4 C28  O39  H28  H29
CONECT      N30    2 C10  C11
CONECT      N31    2 C10  C18
CONECT      N32    3 C9   C12  C26
CONECT      N33    3 C14  C18  H30
CONECT      N34    3 C13  C19  H31
CONECT      N35    3 C19  C25  H32
CONECT      O36    1 C19
CONECT      O37    2 C28  H33
CONECT      O38    2 C15  C16
CONECT      O39    2 C27  C29
CONECT      CL1    1 C17
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C20
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C26
CONECT      H24    1 C27
CONECT      H25    1 C27
CONECT      H26    1 C28
CONECT      H27    1 C28
CONECT      H28    1 C29
CONECT      H29    1 C29
CONECT      H30    1 N33
CONECT      H31    1 N34
CONECT      H32    1 N35
CONECT      H33    1 O37
END   
HET    W2R             73
HETNAM     W2R 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrr
HETNAM   2 W2R olo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cycloh
HETNAM   3 W2R exylurea
FORMUL      W2R    C29 H33 Cl1 N6 O4

RESIDUE   W2X     50
CONECT      O43    2 C31  H43
CONECT      C31    3 O43  O42  C30
CONECT      O42    1 C31
CONECT      C30    4 C31  O29  C32  H30
CONECT      O29    2 C30  C13
CONECT      C13    3 O29  O18  C12
CONECT      O18    1 C13
CONECT      C12    4 C13  C16  N11  H12
CONECT      C16    3 C12  S17  C25
CONECT      S17    2 C16  HS
CONECT      C25    3 C16 H251 H252
CONECT      N11    3 C12  C10  H11
CONECT      C10    3 N11  O15  C7
CONECT      O15    1 C10
CONECT      C7     4 C10  C4  H7C1 H7C2
CONECT      C4     4 C7   C3  H4C1 H4C2
CONECT      C3     4 C4   C2  H3C1 H3C2
CONECT      C2     4 C3   N14  C1   H2
CONECT      N14    3 C2  H141 H142
CONECT      C1     3 C2   O20  O19
CONECT      O20    1 C1
CONECT      O19    2 C1   H19
CONECT      C32    4 C30  C37  C33  H32
CONECT      C37    4 C32  O31 H371 H372
CONECT      C33    4 C32 H331 H332 H333
CONECT      O31    2 C37  H31
CONECT      H43    1 O43
CONECT      H30    1 C30
CONECT      H12    1 C12
CONECT      HS     1 S17
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H11    1 N11
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H3C1    1 C3
CONECT     H3C2    1 C3
CONECT      H2     1 C2
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 O19
CONECT      H32    1 C32
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H31    1 O31
END   
HET    W2X             50
HETNAM     W2X N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPRO
HETNAM   2 W2X PYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYS
HETNAM   3 W2X INE
FORMUL      W2X    C15 H24 N2 O8 S1

RESIDUE   W32     62
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C5   C11  H3
CONECT      C4     3 C1   C12  H4
CONECT      C5     3 C3   C13  H5
CONECT      C6     3 C10  C12  H6
CONECT      C7     3 C11  C14  H7
CONECT      C8     3 N26  N27  H8
CONECT      C9     3 C15  C16  C17
CONECT      C10    3 C2   C6   C25
CONECT      C11    3 C3   C7   N29
CONECT      C12    3 C4   C6   O34
CONECT      C13    3 C5   C14  O34
CONECT      C14    3 C7   C13  CL1
CONECT      C15    3 C9   N26  N28
CONECT      C16    3 C9   N27  N29
CONECT      C17    3 C9   C18  H9
CONECT      C18    3 C17  C19  C20
CONECT      C19    3 C18  N30  O31
CONECT      C20    4 C18  C21  H10  H11
CONECT      C21    4 C20  N28  H12  H13
CONECT      C22    4 S38  H14  H15  H16
CONECT      C23    4 C24  N30  H17  H18
CONECT      C24    4 C23  S38  H19  H20
CONECT      C25    4 C10  F35  F36  F37
CONECT      N26    2 C8   C15
CONECT      N27    2 C8   C16
CONECT      N28    3 C15  C21  H21
CONECT      N29    3 C11  C16  H22
CONECT      N30    3 C19  C23  H23
CONECT      O31    1 C19
CONECT      O32    1 S38
CONECT      O33    1 S38
CONECT      O34    2 C12  C13
CONECT      F35    1 C25
CONECT      F36    1 C25
CONECT      F37    1 C25
CONECT      S38    4 C22  C24  O32  O33
CONECT      CL1    1 C14
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C17
CONECT      H10    1 C20
CONECT      H11    1 C20
CONECT      H12    1 C21
CONECT      H13    1 C21
CONECT      H14    1 C22
CONECT      H15    1 C22
CONECT      H16    1 C22
CONECT      H17    1 C23
CONECT      H18    1 C23
CONECT      H19    1 C24
CONECT      H20    1 C24
CONECT      H21    1 N28
CONECT      H22    1 N29
CONECT      H23    1 N30
END   
HET    W32             62
HETNAM     W32 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino
HETNAM   2 W32 )-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4
HETNAM   3 W32 ,5-b]azepine-6-carboxamide
FORMUL      W32    C25 H23 Cl1 F3 N5 O4 S1

RESIDUE   W33     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W33             45
HETSYN     W33 COMPOUND VII
HETNAM     W33 5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL
HETNAM   2 W33 )-3-METHYL ISOXAZOLE
FORMUL      W33    C18 H21 Cl1 N2 O3

RESIDUE   W35     45
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W35             45
HETSYN     W35 WIN VI; WIN 52035
HETNAM     W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL
HETNAM   2 W35  ISOXAZOLE
FORMUL      W35    C18 H22 N2 O3

RESIDUE   W37     58
CONECT      C3A    3 C2A H3A1 H3A2
CONECT      C2A    3 C3A  C1A  H2A
CONECT      C1A    4 C2A  N1  H1A1 H1A2
CONECT      N1     3 C1A  C1B  C1E
CONECT      C1B    4 N1   C2B H1B1 H1B2
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B H3B1 H3B2
CONECT      C4B    4 C3B  C5B H4B1 H4B2
CONECT      C5B    4 C4B  C6B H5B1 H5B2
CONECT      C6B    4 C5B  O   H6B1 H6B2
CONECT      O      2 C6B  C6C
CONECT      C3C    3 C4C  N2C  H30
CONECT      C6C    3 O    C7C  C5C
CONECT      C4C    3 C3C  C4P  H40
CONECT      C7C    3 C6C  C8C  H7C
CONECT      C8C    3 C7C  C8P  H7P
CONECT      N2C    2 C3C  C1C
CONECT      C1C    3 N2C  C8P  C1D
CONECT      C8P    3 C8C  C1C  C4P
CONECT      C4P    3 C4C  C8P  C5C
CONECT      C5C    3 C6C  C4P  H5C
CONECT      C1D    3 C1C  C2D  C6D
CONECT      C2D    3 C1D  C3D  H6D
CONECT      C3D    3 C2D  C4D  H5D
CONECT      C4D    3 C3D  C5D BR29
CONECT      C5D    3 C4D  C6D  H3D
CONECT      C6D    3 C1D  C5D  H2D
CONECT     BR29    1 C4D
CONECT      C1E    4 N1  H1F1 H1F2 H1F3
CONECT     H3A1    1 C3A
CONECT     H3A2    1 C3A
CONECT      H2A    1 C2A
CONECT     H1A1    1 C1A
CONECT     H1A2    1 C1A
CONECT     H1B1    1 C1B
CONECT     H1B2    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H3B1    1 C3B
CONECT     H3B2    1 C3B
CONECT     H4B1    1 C4B
CONECT     H4B2    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT      H30    1 C3C
CONECT      H40    1 C4C
CONECT      H7C    1 C7C
CONECT      H7P    1 C8C
CONECT      H5C    1 C5C
CONECT      H6D    1 C2D
CONECT      H5D    1 C3D
CONECT      H3D    1 C5D
CONECT      H2D    1 C6D
CONECT     H1F1    1 C1E
CONECT     H1F2    1 C1E
CONECT     H1F3    1 C1E
END   
HET    W37             58
HETNAM     W37 N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-M
HETNAM   2 W37 ETHYLPROP-2-EN-1-AMINE
FORMUL      W37    C25 H29 Br1 N2 O1

RESIDUE   W42     57
CONECT      O1D    2 C2D HOD1
CONECT      C2D    4 O1D  C3D H2D1 H2D2
CONECT      C3D    4 C2D  O4D H3D1 H3D2
CONECT      O4D    2 C3D  C5D
CONECT      C5D    4 O4D  O6D H5D1 H5D2
CONECT      O6D    2 C5D  C31
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 O6D  C3  H311 H312
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  CL2
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      CL2    1 C2B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     HOD1    1 O1D
CONECT     H2D1    1 C2D
CONECT     H2D2    1 C2D
CONECT     H3D1    1 C3D
CONECT     H3D2    1 C3D
CONECT     H5D1    1 C5D
CONECT     H5D2    1 C5D
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W42             57
HETSYN     W42 COMPOUND WIN VIII
HETNAM     W42 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PE
HETNAM   2 W42 NTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE
FORMUL      W42    C21 H26 Cl2 N2 O6

RESIDUE   W43     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W43             54
HETSYN     W43 COMPOUND II(R/S)
HETNAM     W43 5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)H
HETNAM   2 W43 EPTYL)-3-METHYL ISOXAZOLE
FORMUL      W43    C21 H27 Cl1 N2 O3

RESIDUE   W54     45
CONECT      C31    4 C3  H311 H312 H313
CONECT      C3     3 C31  C4   N2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C1C
CONECT      O1     2 C5   N2
CONECT      N2     2 C3   O1
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CL1  C3B
CONECT      CL1    1 C2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL2
CONECT      CL2    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W54             45
HETSYN     W54 WIN54954
HETNAM     W54 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PEN
HETNAM   2 W54 TYL)-3-METHYL ISOXAZOLE
FORMUL      W54    C18 H20 Cl2 N2 O3

RESIDUE   W56     48
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  O1B H5C1 H5C2
CONECT      O1B    2 C5C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W56             48
HETSYN     W56 COMPOUND V(S)
HETNAM     W56 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-
HETNAM   2 W56 METHYL ISOXAZOLE
FORMUL      W56    C19 H24 N2 O3

RESIDUE   W59     57
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A  CM2 HM11 HM12
CONECT      CM2    4 CM1 HM21 HM22 HM23
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W59             57
HETSYN     W59 COMPOUND III(S)
HETNAM     W59 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METH
HETNAM   2 W59 YL ISOXAZOLE
FORMUL      W59    C22 H30 N2 O3

RESIDUE   W61     58
CONECT      C1     3 C2   C6   N20
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C11
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 C3   F52  F53  F54
CONECT      N20    3 C1   C21  C32
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  N23  H22 H22A
CONECT      N23    3 C22  C24  C26
CONECT      C24    4 N23  C32  H24 H24A
CONECT      C26    4 N23  C27  C30  H26
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29 HN28
CONECT      C29    4 N28  C30  C33  H29
CONECT      C30    4 C26  C29  H30 H30A
CONECT      C32    4 N20  C24  H32 H32A
CONECT      C33    3 C29  N46  O57
CONECT      N46    3 C33  C47  C50
CONECT      C47    4 N46  S48  H47 H47A
CONECT      S48    2 C47  C49
CONECT      C49    4 S48  C50  H49 H49A
CONECT      C50    4 N46  C49  H50 H50A
CONECT      F52    1 C11
CONECT      F53    1 C11
CONECT      F54    1 C11
CONECT      O57    1 C33
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
END   
HET    W61             58
HETNAM     W61 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)q
HETNAM   2 W61 uinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
FORMUL      W61    C22 H26 F3 N5 O1 S1

RESIDUE   W71     51
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W71             51
HETSYN     W71 COMPOUND IV
HETNAM     W71 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHY
HETNAM   2 W71 L ISOXAZOLE
FORMUL      W71    C20 H26 N2 O3

RESIDUE   W72     42
CONECT      C1     4 O1   C2   C5   H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   N4   H31  H32
CONECT      N4     3 C3   C5   C7
CONECT      C5     4 C1   N4   C6   H5
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C7     4 N4   C8   H71  H72
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10 HO10
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11 HO11
CONECT      C12    3 C11  O12  O13
CONECT      O12    2 C12 HO12
CONECT      O13    1 C12
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     HO11    1 O11
CONECT     HO12    1 O12
END   
HET    W72             42
HETNAM     W72 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PY
HETNAM   2 W72 RROLIDIN-1-YL]-L-GULONIC ACID
FORMUL      W72    C11 H21 N1 O9

RESIDUE   W7E     62
CONECT      C28    3 C27  C23  H28
CONECT      C24    3 C25  C23  H24
CONECT      C27    3 C28  C26  H27
CONECT      C25    3 C24  C26  H25
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 C5   C7   H6
CONECT      C8     3 C7   C9   H8
CONECT      C26    3 C27  C25  C29
CONECT      C4     3 C5   C9   N3
CONECT      C23    3 C28  C24  O22
CONECT      C7     3 C6   C8   N11
CONECT      C9     3 C8   C4   S10
CONECT      C2     3 C1   N3   S10
CONECT      C12    3 C14  N11  O13
CONECT      C31    3 C30  O32  O33
CONECT      C34    3 C30  O35  O36
CONECT      C17    3 N19  N16  O18
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C21    4 C20  O22 H211 H212
CONECT      C29    4 C26  C30 H291 H292
CONECT      C14    4 C12  C15 H141 H142
CONECT      C20    4 C21  N19 H201 H202
CONECT      C15    4 C14  N16 H151 H152
CONECT      C30    4 C31  C34  C29  H30
CONECT      N3     2 C4   C2
CONECT      N11    3 C7   C12  H11
CONECT      N19    3 C17  C20  H19
CONECT      N16    3 C17  C15  H16
CONECT      O13    1 C12
CONECT      O32    1 C31
CONECT      O35    1 C34
CONECT      O18    1 C17
CONECT      O33    2 C31  H33
CONECT      O36    2 C34  H36
CONECT      O22    2 C23  C21
CONECT      S10    2 C9   C2
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H11    1 N11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H30    1 C30
CONECT      H33    1 O33
CONECT      H36    1 O36
CONECT      H16    1 N16
CONECT      H19    1 N19
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    W7E             62
HETSYN     W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-
HETSYN   2 W7E oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propaned
HETSYN   3 W7E ioic acid
HETNAM     W7E 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-
HETNAM   2 W7E oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methy
HETNAM   3 W7E l]propanedioic acid
FORMUL      W7E    C24 H26 N4 O7 S1

RESIDUE   W84     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W84             54
HETSYN     W84 WIN I(S); WIN 52084 (S)
HETNAM     W84 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET
HETNAM   2 W84 HYL ISOXAZOLE
FORMUL      W84    C21 H28 N2 O3

RESIDUE   W8R     54
CONECT      O1     2 N2   C5
CONECT      N2     2 O1   C3
CONECT      C3     3 N2   C31  C4
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 O1   C4   C1C
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  C4C H3C1 H3C2
CONECT      C4C    4 C3C  C5C H4C1 H4C2
CONECT      C5C    4 C4C  C6C H5C1 H5C2
CONECT      C6C    4 C5C  C7C H6C1 H6C2
CONECT      C7C    4 C6C  O1B H7C1 H7C2
CONECT      O1B    2 C7C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  CM1  C5A  H4A
CONECT      CM1    4 C4A HM11 HM12 HM13
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT     H4C1    1 C4C
CONECT     H4C2    1 C4C
CONECT     H5C1    1 C5C
CONECT     H5C2    1 C5C
CONECT     H6C1    1 C6C
CONECT     H6C2    1 C6C
CONECT     H7C1    1 C7C
CONECT     H7C2    1 C7C
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT      H4A    1 C4A
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W8R             54
HETSYN     W8R COMPOUND I(R)
HETNAM     W8R 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-MET
HETNAM   2 W8R HYL ISOXAZOLE
FORMUL      W8R    C21 H28 N2 O3

RESIDUE   W91     39
CONECT      C3     3 C31  C4   N2
CONECT      C31    4 C3  H311 H312 H313
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   O1   C1C
CONECT      O1     2 C5   N2
CONECT      N2     2 C3   O1
CONECT      C1C    4 C5   C2C H1C1 H1C2
CONECT      C2C    4 C1C  C3C H2C1 H2C2
CONECT      C3C    4 C2C  O1B H3C1 H3C2
CONECT      O1B    2 C3C  C1B
CONECT      C1B    3 O1B  C2B  C6B
CONECT      C2B    3 C1B  CL2  C3B
CONECT      CL2    1 C2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 C3B  C5B  C2A
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  CL1
CONECT      CL1    1 C6B
CONECT      C2A    3 C4B  N3A  O1A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    4 N3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  O1A H5A1 H5A2
CONECT      O1A    2 C2A  C5A
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT      H4     1 C4
CONECT     H1C1    1 C1C
CONECT     H1C2    1 C1C
CONECT     H2C1    1 C2C
CONECT     H2C2    1 C2C
CONECT     H3C1    1 C3C
CONECT     H3C2    1 C3C
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
END   
HET    W91             39
HETSYN     W91 WIN56291
HETNAM     W91 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PR
HETNAM   2 W91 OPYL)-3-METHYL ISOXAZOLE
FORMUL      W91    C16 H16 Cl2 N2 O3

RESIDUE   W94     61
CONECT      C1     3 C2   N5   C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   C12
CONECT      N4     2 C3   N5
CONECT      N5     3 C1   N4   C6
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    4 C3   F13  F14  F15
CONECT      F13    1 C12
CONECT      F14    1 C12
CONECT      F15    1 C12
CONECT      C16    4 C1   C17  C21  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20  C22
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C16  C20  H21 H21A
CONECT      C22    4 N19  C23  C26  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  N25  C27  H24
CONECT      N25    3 C24  C26 HN25
CONECT      C26    4 C22  N25  H26 H26A
CONECT      C27    3 C24  N28  O33
CONECT      N28    3 C27  C29  C32
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 C29  S31  H30 H30A
CONECT      S31    2 C30  C32
CONECT      C32    4 N28  S31  H32 H32A
CONECT      O33    1 C27
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     HN25    1 N25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT     H32A    1 C32
END   
HET    W94             61
HETNAM     W94 [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-
HETNAM   2 W94 5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-
HETNAM   3 W94 yl)methanone
FORMUL      W94    C23 H28 F3 N5 O1 S1

RESIDUE   W9Z     44
CONECT      C1     3 N1   C2   C17
CONECT      N1     2 C1   C20
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 N3   C6   C14
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 N2   C7
CONECT      C4     3 C3   C5   C16
CONECT      N4     2 N5   C9
CONECT      C5     4 C4   C6   C15  H5
CONECT      N5     3 N4   C10  C11
CONECT      C6     3 N2   C5   N10
CONECT      N6     2 N10  C14
CONECT      C7     3 N3   C8   C12
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 N4   C8   H9
CONECT      C10    3 N5   C8   H10
CONECT      N10    2 C6   N6
CONECT      C11    4 N5   H11 H11A H11B
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N2   N6   C13
CONECT      C15    4 C5   H15 H15A H15B
CONECT      C16    3 C4   C17  H16
CONECT      C17    3 C1   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N1   C19  H20
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    W9Z             44
HETNAM     W9Z 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[
HETNAM   2 W9Z 4,3-b]pyridazin-3-yl]ethyl}quinoline
FORMUL      W9Z    C20 H17 N7

RESIDUE   WA1     23
CONECT      OAA    1 CAM
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAC    3 CAB  CAE  HAC
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAE    3 CAC  CAN  HAE
CONECT      CAF    3 CAD  CAN  HAF
CONECT      CAG    3 NAH  CAO  HAG
CONECT      NAH    2 CAG  NAI
CONECT      NAI    2 NAH  SAL
CONECT      NAJ    3 CAM  CAN HNAJ
CONECT      NAK    3 CAM  CAO HNAK
CONECT      SAL    2 NAI  CAO
CONECT      CAM    3 OAA  NAJ  NAK
CONECT      CAN    3 CAE  CAF  NAJ
CONECT      CAO    3 CAG  NAK  SAL
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT     HNAK    1 NAK
END   
HET    WA1             23
HETSYN     WA1 THIDIAZURON
HETNAM     WA1 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
FORMUL      WA1    C9 H8 N4 O1 S1

RESIDUE   WA2     31
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   CAF  HN6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C4   C8
CONECT      CAA    4 CAP  HAA HAAA HAAB
CONECT      OAB    2 CAE HOAB
CONECT      CAE    4 OAB  CAP  HAE HAEA
CONECT      CAF    4 N6   CAG  HAF HAFA
CONECT      CAG    4 CAF  CAP  HAG HAGA
CONECT      CAP    4 CAA  CAE  CAG  HAP
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAP    1 CAP
CONECT      HN7    1 N7
END   
HET    WA2             31
HETNAM     WA2 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
FORMUL      WA2    C10 H15 N5 O1

RESIDUE   WAC     57
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N7
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C3   C8   C29
CONECT      C8     3 N7   C9   C10
CONECT      C9     3 C4   C8   C13
CONECT      C10    4 C8   N11  C16  H10
CONECT      N11    3 C10  C12  C19
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C9   C12  O46
CONECT      C16    4 C10  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 N11  C18 H191 H192
CONECT      C29    4 N7   C30 H291 H292
CONECT      C30    4 C29  C33 H301 H302
CONECT      C33    4 C30  N36 H331 H332
CONECT      N36    3 C33  S39  H36
CONECT      S39    4 N36  C40  O44  O45
CONECT      C40    4 S39  C41  C42  H40
CONECT      C41    4 C40 H411 H412 H413
CONECT      C42    4 C40 H421 H422 H423
CONECT      O44    1 S39
CONECT      O45    1 S39
CONECT      O46    1 C13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H36    1 N36
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
END   
HET    WAC             57
HETNAM     WAC N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]
HETNAM   2 WAC quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
FORMUL      WAC    C21 H29 N3 O3 S1

RESIDUE   WAI     56
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   N4   N34
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   C8   N12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C7   C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17 CL24
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    4 C17 H201 H202 H203
CONECT     CL24    1 C16
CONECT      N34    3 C3   C35  C39
CONECT      C35    4 N34  C36 H351 H352
CONECT      C36    4 C35  N37 H361 H362
CONECT      N37    3 C36  C38  C48
CONECT      C38    4 N37  C39 H381 H382
CONECT      C39    4 N34  C38 H391 H392
CONECT      C48    4 N37  C49 H481 H482
CONECT      C49    4 C48  N52 H491 H492
CONECT      N52    3 C49 H521 H522
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H13    1 N13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H521    1 N52
CONECT     H522    1 N52
END   
HET    WAI             56
HETNAM     WAI 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3
HETNAM   2 WAI -CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
FORMUL      WAI    C22 H26 Cl1 N7

RESIDUE   WAN     45
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C25    4 C26  C24  H25 H25A
CONECT      C24    4 C25  C23  H24 H24A
CONECT      C23    3 C24  C18  N22
CONECT      C18    3 C23  N17  C19
CONECT      N17    2 C18  C13
CONECT      N22    2 C23  N20
CONECT      N20    3 N22  C21  C19
CONECT      C21    4 N20  H21 H21A H21B
CONECT      C19    3 C18  N20  C15
CONECT      C15    3 C19  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C13 HN14
CONECT      C13    3 N17  N14  C12
CONECT      C12    3 C13  C6   C8
CONECT      C6     3 C12  C5   H6
CONECT      C5     3 C6   S2   S7
CONECT      S2     4 C5   O3   O4   N1
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N1     3 S2   HN1 HN1A
CONECT      S7     2 C5   C8
CONECT      C8     3 C12  S7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN14    1 N14
CONECT      H6     1 C6
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    WAN             45
HETNAM     WAN 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyra
HETNAM   2 WAN zolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
FORMUL      WAN    C15 H19 N5 O4 S2

RESIDUE   WAY     51
CONECT      C1     3 C2   C6   N20
CONECT      C2     3 C1   CF2  C10
CONECT      CF2    3 C2   CH   HF2
CONECT      CH     3 CF2  CF1  HH
CONECT      CF1    3 CH   C6   HF1
CONECT      C6     3 C1   CF1  CE
CONECT      C10    3 C2   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  O13  H14
CONECT      O13    2 N12  H15
CONECT      CE     4 C6   HE1  HE2  HE3
CONECT      N20    3 C1   S21  CD
CONECT      S21    4 N20  C35  O50  O51
CONECT      CD     4 N20  C27  HD1  HD2
CONECT      CK     3 CM   CI   HK
CONECT      CM     3 CK   N25  HL
CONECT      N25    2 CM   CJ
CONECT      CJ     3 N25  C27  HJ
CONECT      C27    3 CD   CJ   CI
CONECT      CI     3 CK   C27  HI
CONECT      C35    3 S21  CC1  CC2
CONECT      CC1    3 C35  CB1  HC1
CONECT      CB1    3 CC1  C38  HB1
CONECT      C38    3 CB1  CB2  O45
CONECT      CB2    3 C38  CC2  HB2
CONECT      CC2    3 C35  CB2  HC2
CONECT      O45    2 C38  CA
CONECT      CA     4 O45  HA1  HA2  HA3
CONECT      O50    1 S21
CONECT      O51    1 S21
CONECT      HF2    1 CF2
CONECT      HH     1 CH
CONECT      HF1    1 CF1
CONECT      H14    1 N12
CONECT      H15    1 O13
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HK     1 CK
CONECT      HL     1 CM
CONECT      HJ     1 CJ
CONECT      HI     1 CI
CONECT      HC1    1 CC1
CONECT      HB1    1 CB1
CONECT      HB2    1 CB2
CONECT      HC2    1 CC2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
END   
HET    WAY             51
HETSYN     WAY WAY-151693
HETNAM     WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLME
HETNAM   2 WAY THYL-AMINO]-3-METHYL-BENZAMIDE
FORMUL      WAY    C21 H21 N3 O5 S1

RESIDUE   WBT     58
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N28
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   C11  H10
CONECT      C11    3 N10  C12  C27
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C26
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C18  C26
CONECT      C18    4 N17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  N23  H22
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  H24
CONECT      C25    3 C20  C24  H25
CONECT      C26    3 C14  N17  C27
CONECT      C27    3 C11  C26  H27
CONECT      N28    3 C4   C29  C33
CONECT      C29    4 N28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  C32
CONECT      C32    4 O31  C33 H321 H322
CONECT      C33    4 N28  C32 H331 H332
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 N10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
END   
HET    WBT             58
HETNAM     WBT 3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H
HETNAM   2 WBT -INDOL-6-YL]BENZAMIDE
FORMUL      WBT    C26 H25 F1 N4 O2

RESIDUE   WBU     14
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   N01
CONECT      C6     3 N1   C5   H6
CONECT      N01    3 C5  H011 H012
CONECT      H1     1 N1
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT     H011    1 N01
CONECT     H012    1 N01
END   
HET    WBU             14
HETNAM     WBU 5-AMINO-1H-PYRIMIDINE-2,4-DIONE
FORMUL      WBU    C4 H5 N3 O2

RESIDUE   WCC      8
CONECT      NI     3 S1   S3   S4
CONECT      FE1    3 S2   S3   S4
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 NI   FE3  FE4
CONECT      S2     3 FE1  FE3  FE4
CONECT      S3     3 NI   FE1  FE4
CONECT      S4     3 NI   FE1  FE3
END   
HET    WCC              8
HETSYN     WCC C CLUSTER CUBANE
HETNAM     WCC FE(3)-NI(1)-S(4) CLUSTER
FORMUL      WCC    Fe3 Ni1 S4

RESIDUE   WCR     36
CONECT      C1     4 O1   N2   N3   CA1
CONECT      N1     3 CA1  HN1  HN
CONECT      O1     2 C1   HO1
CONECT      C2     3 O2   N3   CA2
CONECT      N2     3 C1   CA2  HN2
CONECT      O2     1 C2
CONECT      C3     3 O3   CA3  OXT
CONECT      N3     3 C1   C2   CA3
CONECT      O3     1 C3
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      CA1    4 C1   N1   HA1 HA1A
CONECT      CA2    3 C2   N2   CB2
CONECT      CA3    4 C3   N3   HA3 HA3A
CONECT      CB2    3 CA2  CG2  HB2
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CG2    3 CB2  CD1  CD2
CONECT      OXT    2 C3   HXT
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT      HXT    1 OXT
CONECT      HOH    1 OH
CONECT      HA1    1 CA1
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HB2    1 CB2
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HN     1 N1
CONECT     HA1A    1 CA1
END   
HET    WCR             36
HETNAM     WCR [(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylid
HETNAM   2 WCR ene)-5-oxoimidazolidin-1-yl]acetic acid
FORMUL      WCR    C13 H15 N3 O5

RESIDUE   WCX     68
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03  C30  H02
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C26
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  N07  C24
CONECT      N09    2 C08  C10
CONECT      C08    3 N09  N07  H08
CONECT      N07    3 C06  C08  C23
CONECT      C23    3 N07  C22  C10
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C12  H21
CONECT      C12    3 C21  O13  C11
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15  C20  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N17 H161 H162
CONECT      N17    3 C16  C18  C19
CONECT      C18    4 N17 H181 H182 H183
CONECT      C19    4 N17  C20 H191 H192
CONECT      C20    4 C14  C19 H201 H202
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 N09  C23  C11
CONECT      C24    3 C06  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C04  C25  C27
CONECT      C27    3 C26  N28  O29
CONECT      N28    3 C27 H281 H282
CONECT      O29    1 C27
CONECT      C30    3 C02  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  C36
CONECT      C36    4 C35  F39  F38  F37
CONECT      F39    1 C36
CONECT      F38    1 C36
CONECT      F37    1 C36
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H24    1 C24
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H281    1 N28
CONECT     H282    1 N28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    WCX             68
HETNAM     WCX 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL
HETNAM   2 WCX }-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
FORMUL      WCX    C29 H29 F3 N4 O3

RESIDUE   WDL     12
CONECT      NAE    2 CAH  CAG
CONECT      CAH    3 NAE  OAB  N6
CONECT      OAB    2 CAH  HAB
CONECT      N6     2 CAH  CAI
CONECT      CAI    3 N6   NAF  OAC
CONECT      NAF    2 CAI  CAG
CONECT      OAC    2 CAI  HAC
CONECT      CAG    3 NAE  NAF  OAA
CONECT      OAA    2 CAG  HAA
CONECT      HAB    1 OAB
CONECT      HAC    1 OAC
CONECT      HAA    1 OAA
END   
HET    WDL             12
HETSYN     WDL Cyanuric Acid
HETNAM     WDL 1,3,5-triazine-2,4,6-triol
FORMUL      WDL    C3 H3 N3 O3

RESIDUE   WDR     42
CONECT      CAA    3 NAB  NAQ  OAS
CONECT      NAB    3 CAA  CAC HNAB
CONECT      CAC    3 NAB  CAD  CAO
CONECT      CAD    3 CAC  CAE  CAF
CONECT      CAE    4 CAD  NAQ  OAT  HAE
CONECT      CAF    3 CAD  CAG  HAF
CONECT      CAG    3 CAF  CAH  CAP
CONECT      CAH    3 CAG  CAI  CAL
CONECT      CAI    3 CAH  OAJ  CAK
CONECT      OAJ    2 CAI  NAM
CONECT      CAK    4 CAI  HAK HAKA HAKB
CONECT      CAL    3 CAH  NAM  CAN
CONECT      NAM    2 OAJ  CAL
CONECT      CAN    4 CAL  HAN HANA HANB
CONECT      CAO    3 CAC  CAP  HAO
CONECT      CAP    3 CAG  CAO  HAP
CONECT      NAQ    3 CAA  CAE  CAR
CONECT      CAR    4 NAQ  HAR HARA HARB
CONECT      OAS    1 CAA
CONECT      OAT    2 CAE  CAU
CONECT      CAU    4 OAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAW  HAV HAVA
CONECT      OAW    2 CAV HOAW
CONECT     HNAB    1 NAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HAKB    1 CAK
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HARB    1 CAR
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT     HOAW    1 OAW
END   
HET    WDR             42
HETNAM     WDR (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethox
HETNAM   2 WDR y)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
FORMUL      WDR    C16 H19 N3 O4

RESIDUE   WF3     50
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   O4   C5
CONECT      O4     1 C3
CONECT      C5     3 C3   C6   C9
CONECT      C6     3 C5   O7   H6
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   H8   H8A  H8B
CONECT      C9     3 C5   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    4 C14  O16  H15 H15A
CONECT      O16    2 C15  C17
CONECT      C17    3 O16  C18  N31
CONECT      C18    3 C17  C19  N23
CONECT      C19    4 C18  F20  F21  F22
CONECT      F20    1 C19
CONECT      F21    1 C19
CONECT      F22    1 C19
CONECT      N23    2 C18  C24
CONECT      C24    3 N23  C25  C30
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  C28
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    3 C26  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C24  C29  N31
CONECT      N31    2 C17  C30
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
END   
HET    WF3             50
HETNAM     WF3 methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluorometh
HETNAM   2 WF3 yl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
FORMUL      WF3    C22 H19 F3 N2 O4

RESIDUE   WFE     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     3 C2   C4   C29
CONECT      C4     3 C3   N5   H4
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   N7   C29
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   N11  C29
CONECT      N11    3 C10  C12  C28
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  N15  C16  C28
CONECT      N15    3 C14 HN15 HN1A
CONECT      C16    4 C14  N17  H16 H16A
CONECT      N17    3 C16  C18 HN17
CONECT      C18    3 N17  O19  C20
CONECT      O19    1 C18
CONECT      C20    3 C18  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  F24  C25
CONECT      F24    1 C23
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C20  C25  F27
CONECT      F27    1 C26
CONECT      C28    4 N11  C14  H28 H28A
CONECT      C29    3 C3   C6   C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      HN5    1 N5
END   
HET    WFE             51
HETNAM     WFE N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-
HETNAM   2 WFE 4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide
FORMUL      WFE    C20 H22 F2 N6 O1

RESIDUE   WFF     36
CONECT      C1     3 C3   C7   H1
CONECT      C2     3 C4   C8   H2
CONECT      C3     3 C1   C10  H3
CONECT      C4     3 C2   C11  H4
CONECT      C5     3 C7   C9   H5
CONECT      C6     3 C11  C12  H6
CONECT      C7     3 C1   C5   C14
CONECT      C8     3 C2   C12  C13
CONECT      C9     3 C5   C10  N19
CONECT      C10    3 C3   C9   O22
CONECT      C11    3 C4   C6   F24
CONECT      C12    3 C6   C8   F25
CONECT      C13    3 C8   C14  C15
CONECT      C14    3 C7   C13  C17
CONECT      C15    3 C13  O20  O23
CONECT      C16    3 C18  N19  O21
CONECT      C17    4 C14  O23  H7   H8
CONECT      C18    4 C16  O22  H9   H10
CONECT      N19    3 C9   C16  H11
CONECT      O20    1 C15
CONECT      O21    1 C16
CONECT      O22    2 C10  C18
CONECT      O23    2 C15  C17
CONECT      F24    1 C11
CONECT      F25    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C17
CONECT      H8     1 C17
CONECT      H9     1 C18
CONECT      H10    1 C18
CONECT      H11    1 N19
END   
HET    WFF             36
HETNAM     WFF 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-
HETNAM   2 WFF 2H-1,4-benzoxazin-3(4H)-one
FORMUL      WFF    C18 H11 F2 N1 O4

RESIDUE   WFG     39
CONECT      C1     3 C4   C9   H1
CONECT      C2     3 C5   C8   H2
CONECT      C3     3 C6   C8   H3
CONECT      C4     3 C1   C11  H4
CONECT      C5     3 C2   C12  H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C9   C10  H7
CONECT      C8     3 C2   C3   C13
CONECT      C9     3 C1   C7   C14
CONECT      C10    3 C7   C11  N20
CONECT      C11    3 C4   C10  O23
CONECT      C12    3 C5   C6   F25
CONECT      C13    3 C8   C14  C15
CONECT      C14    3 C9   C13  C18
CONECT      C15    3 C13  O21  O24
CONECT      C16    3 C17  N20  O22
CONECT      C17    4 C16  O23  H8   H9
CONECT      C18    4 C14  C19  O24  H10
CONECT      C19    4 C18  H11  H12  H13
CONECT      N20    3 C10  C16  H14
CONECT      O21    1 C15
CONECT      O22    1 C16
CONECT      O23    2 C11  C17
CONECT      O24    2 C15  C18
CONECT      F25    1 C12
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C17
CONECT      H9     1 C17
CONECT      H10    1 C18
CONECT      H11    1 C19
CONECT      H12    1 C19
CONECT      H13    1 C19
CONECT      H14    1 N20
END   
HET    WFG             39
HETNAM     WFG 6-[(2S)-4-(4-fluorophenyl)-2-methyl-5-oxo-2,5-dihydrofu
HETNAM   2 WFG ran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
FORMUL      WFG    C19 H14 F1 N1 O4

RESIDUE   WFP     23
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      F1     1 CE1
CONECT      F2     1 CE2
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 F1   CZ   CD1
CONECT      CE2    3 F2   CZ   CD2
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HXT    1 OXT
END   
HET    WFP             23
HETNAM     WFP 3,5-difluoro-L-phenylalanine
FORMUL      WFP    C9 H9 F2 N1 O2

RESIDUE   WGZ     65
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  O03  C29  H02
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  C25
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  N07  S24
CONECT      N07    3 C06  C08  C23
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  C23
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  O14  C22
CONECT      O14    2 C13  C15
CONECT      C15    4 O14  C16  C21  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 C17  C19  C20
CONECT      C19    4 N18 H191 H192 H193
CONECT      C20    4 N18  C21 H201 H202
CONECT      C21    4 C15  C20 H211 H212
CONECT      C22    3 C13  C23  H22
CONECT      C23    3 N07  C10  C22
CONECT      S24    2 C06  C25
CONECT      C25    3 C04  S24  C26
CONECT      C26    3 C25  N27  O28
CONECT      N27    3 C26 H271 H272
CONECT      O28    1 C26
CONECT      C29    3 C02  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  C35
CONECT      C35    4 C34  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H02    1 C02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H271    1 N27
CONECT     H272    1 N27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    WGZ             65
HETNAM     WGZ 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL
HETNAM   2 WGZ }-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE
HETNAM   3 WGZ -2-CARBOXAMIDE
FORMUL      WGZ    C27 H27 F3 N4 O3 S1

RESIDUE   WH6     47
CONECT      CAZ    3 CAN  CAY  CAV
CONECT      CAN    3 CAZ  CAH  HAN
CONECT      CAH    3 CAN  CAG  HAH
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAL    3 CAG  CAY  HAL
CONECT      CAY    3 CAZ  CAL  CAM
CONECT      CAM    3 CAY  CAI  HAM
CONECT      CAI    3 CAM  CAJ  HAI
CONECT      CAJ    3 CAI  CAV  HAJ
CONECT      CAV    3 CAZ  CAJ  CAR
CONECT      CAR    4 CAV  CBC  HAR HARA
CONECT      CBC    4 CAR  CAQ  N1   HBC
CONECT      CAQ    4 CBC  CAS  HAQ HAQA
CONECT      CAS    3 CAQ  OAE  OAA
CONECT      OAE    1 CAS
CONECT      OAA    2 CAS  H16
CONECT      N1     3 CBC  CAX  CAW
CONECT      CAX    3 N1   OAD  CBB
CONECT      OAD    1 CAX
CONECT      CBB    3 CAX  CAP  CBA
CONECT      CAP    3 CBB  CAU  HAP
CONECT      CAU    3 CAP  CAT  CAK
CONECT      CAT    3 CAU  OAF  OAB
CONECT      OAF    2 CAT  H17
CONECT      OAB    1 CAT
CONECT      CAK    3 CAU  CAO  HAK
CONECT      CAO    3 CAK  CBA  HAO
CONECT      CBA    3 CBB  CAO  CAW
CONECT      CAW    3 N1   CBA  OAC
CONECT      OAC    1 CAW
CONECT      HAN    1 CAN
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBC    1 CBC
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      H16    1 OAA
CONECT      H17    1 OAF
END   
HET    WH6             47
HETNAM     WH6 2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-d
HETNAM   2 WH6 ioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
FORMUL      WH6    C23 H17 N1 O6

RESIDUE   WHF     24
CONECT      CAE    3 CAC  CAO  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  SAJ  HAD
CONECT      SAJ    2 CAD  CAO
CONECT      CAO    3 CAE  SAJ  CAL
CONECT      CAL    3 CAO  OAB  CAF
CONECT      OAB    1 CAL
CONECT      CAF    4 CAL  CAG HAF1 HAF2
CONECT      CAG    4 CAF  CAN HAG1 HAG2
CONECT      CAN    3 CAG  SAK  NAI
CONECT      SAK    2 CAN  CAM
CONECT      NAI    2 CAN  NAH
CONECT      NAH    2 NAI  CAM
CONECT      CAM    3 SAK  NAH  NAA
CONECT      NAA    3 CAM HAA1 HAA2
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    WHF             24
HETNAM     WHF 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN
HETNAM   2 WHF -1-ONE
FORMUL      WHF    C9 H9 N3 O1 S2

RESIDUE   WHJ     51
CONECT      O1     1 C9
CONECT      C9     3 O1   N1   C8
CONECT      N1     3 C9   C7   H1
CONECT      C7     3 N1   C6   C2
CONECT      C6     3 C7   O2   C5
CONECT      O2     2 C6   H2
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C8     3 C9   C1   H8
CONECT      C1     3 C8   C2   HA
CONECT      C2     3 C7   C1   C3
CONECT      C3     3 C4   C2   C10
CONECT      C10    4 C3   O4   C11  H10
CONECT      O4     2 C10  HB
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     3 C11  C12  HC
CONECT      C12    4 N2   C13  C14  H12
CONECT      C13    4 C12 H131 H132 H133
CONECT      C14    4 C12  C15 H141 H142
CONECT      C15    3 C14  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  O3   C17
CONECT      O3     2 C18  C21
CONECT      C21    4 O3  H211 H212 H213
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C15  C17  H16
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H2     1 O2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HA     1 C1
CONECT      H10    1 C10
CONECT      HB     1 O4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      HC     1 N2
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H20    1 C20
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
END   
HET    WHJ             51
HETNAM     WHJ CARMOTEROL
FORMUL      WHJ    C21 H24 N2 O4

RESIDUE   WHU     40
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  N03  N07
CONECT      N03    2 C02  C04
CONECT      C04    3 N03  CL   C06
CONECT      CL     1 C04
CONECT      C06    3 C04  N07  C08
CONECT      N07    3 C02  C06  H07
CONECT      C08    3 C06  O09  N10
CONECT      O09    1 C08
CONECT      N10    3 C08  C11  H10
CONECT      C11    4 N10  C12 H111 H112
CONECT      C12    3 C11  C13  C28
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  BR   C17
CONECT      BR     1 C15
CONECT      C17    3 C15  O18  C28
CONECT      O18    2 C17  C19
CONECT      C19    3 O18  C20  C27
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  CL2  C23
CONECT      CL2    1 C21
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C23  C27  C25
CONECT      C27    3 C19  C24  H27
CONECT      C25    2 C24  N26
CONECT      N26    1 C25
CONECT      C28    3 C12  C17  F29
CONECT      F29    1 C28
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H07    1 N07
CONECT      H10    1 N10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT      H23    1 C23
END   
HET    WHU             40
HETNAM     WHU 2-azanyl-N-[[4-bromanyl-3-(3-chloranyl-5-cyano-phenoxy)
HETNAM   2 WHU -2-fluoranyl-phenyl]methyl]-4-chloranyl-1H-imidazole-5-
HETNAM   3 WHU carboxamide
FORMUL      WHU    C18 H11 Br1 Cl2 F1 N5 O2

RESIDUE   WI2     44
CONECT      CAL    4 CAJ  NAX HAL1 HAL2
CONECT      CAJ    4 CAL  CAW HAJ1 HAJ2
CONECT      CAW    4 CAJ  CAQ  CAK  HAW
CONECT      CAQ    3 CAW  OAD  OAC
CONECT      OAD    1 CAQ
CONECT      OAC    2 CAQ  HAC
CONECT      CAK    4 CAW  CAM HAK1 HAK2
CONECT      CAM    4 CAK  NAX HAM1 HAM2
CONECT      NAX    3 CAL  CAM  CAV
CONECT      CAV    3 NAX  NAO  CAR
CONECT      NAO    2 CAV  CAU
CONECT      CAR    3 CAV  NAB  NAN
CONECT      NAB    3 CAR HAB1 HAB2
CONECT      NAN    2 CAR  CAH
CONECT      CAH    3 NAN  CAU  HAH
CONECT      CAU    3 NAO  CAH  CAT
CONECT      CAT    3 CAU  CAI  CAG
CONECT      CAI    3 CAT  CAS  HAI
CONECT      CAG    3 CAT  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAS  HAF
CONECT      CAS    3 CAI  CAF  OAP
CONECT      OAP    2 CAS  CAA
CONECT      CAA    4 OAP HAA1 HAA2 HAA3
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAW    1 CAW
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAC    1 OAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    WI2             44
HETNAM     WI2 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4
HETNAM   2 WI2 -carboxylic acid
FORMUL      WI2    C17 H20 N4 O3

RESIDUE   WI4     29
CONECT      CL     1 CAJ
CONECT      CAJ    3 CL   CAI  CAK
CONECT      CAI    3 CAJ  CAA  HAI
CONECT      CAA    3 CAI  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAK  HAC
CONECT      CAK    3 CAJ  CAC  NAL
CONECT      NAL    3 CAK  CAM  H10
CONECT      CAM    3 NAL  NAN  NAD
CONECT      NAN    2 CAM  CAO
CONECT      NAD    2 CAM  CAE
CONECT      CAE    3 NAD  NAF  HAE
CONECT      NAF    2 CAE  CAO
CONECT      CAO    3 NAN  NAF  NAP
CONECT      NAP    3 CAO  CAQ  CAG
CONECT      CAQ    3 NAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAH  HAR
CONECT      CAH    3 CAR  CAG  HAH
CONECT      CAG    3 NAP  CAH  HAG
CONECT      HAI    1 CAI
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAQ    1 CAQ
CONECT      HAG    1 CAG
CONECT      HAR    1 CAR
CONECT      HAH    1 CAH
CONECT      H10    1 NAL
END   
HET    WI4             29
HETNAM     WI4 N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
FORMUL      WI4    C13 H10 Cl1 N5

RESIDUE   WIA     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      CM     4 O1  HMC1 HMC2 HMC3
CONECT      O1     2 C1   CM
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     3 C5   S1   H6
CONECT      S1     1 C6
CONECT      H1     1 C1
CONECT     HMC1    1 CM
CONECT     HMC2    1 CM
CONECT     HMC3    1 CM
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    WIA             25
HETNAM     WIA METHYL(6S)-1-THIO-L-MANNO-HEXODIALDO-6,2-PYRANOSIDE
FORMUL      WIA    C7 H12 O5 S1

RESIDUE   WIN     75
CONECT      C1D    4 C2C  H1D H1DA H1DB
CONECT      C2C    4 C1D  C1E  C1V  H2C
CONECT      C1E    4 C2C  H1E H1EA H1EB
CONECT      C1V    3 C2C  C1B  C1N
CONECT      C1B    4 C1V  H1B H1BA H1BB
CONECT      C1N    3 C1V  C1W  H1N
CONECT      C1W    3 C1N  O1G  O1T
CONECT      O1G    1 C1W
CONECT      O1T    2 C1W  C2F
CONECT      C2F    4 O1T  C2K  C1Z  H2F
CONECT      C2K    4 C2F  C2M  C2L  H2K
CONECT      C2M    4 C2K  C1O  C2J  C2G
CONECT      C1O    4 C2M  O1S  H1O H1OA
CONECT      O1S    2 C1O  C2L
CONECT      C2L    4 C2K  O1S  C2A  C2E
CONECT      C2A    3 C2L  O1J  O1R
CONECT      O1J    1 C2A
CONECT      O1R    2 C2A  C1A
CONECT      C1A    4 O1R  H1A H1AA H1AB
CONECT      C2E    4 C2L  O1M  C2D  H2E
CONECT      O1M    2 C2E HO1M
CONECT      C2D    4 C2E  O1L  C2J  H2D
CONECT      O1L    2 C2D HO1L
CONECT      C2J    4 C2M  C2D  C2I  H2J
CONECT      C2I    4 C2J  C1F  C1P  C2H
CONECT      C1F    4 C2I  H1F H1FA H1FB
CONECT      C1P    4 C2I  C1X  H1P H1PA
CONECT      C1X    3 C1P  O1H  C2B
CONECT      O1H    1 C1X
CONECT      C2B    3 C1X  O1K  C1Y
CONECT      O1K    2 C2B  H35
CONECT      C1Y    3 C2B  C1C  C2H
CONECT      C1C    4 C1Y  H1C H1CA  H36
CONECT      C2H    4 C2I  C1Y  C1Q  H2H
CONECT      C1Q    4 C2H  C2G  H1Q H1QA
CONECT      C2G    4 C2M  C1Q  O1U  H2G
CONECT      O1U    2 C2G  C1Z
CONECT      C1Z    3 C2F  O1U  O1I
CONECT      O1I    1 C1Z
CONECT      H1D    1 C1D
CONECT     H1DA    1 C1D
CONECT     H1DB    1 C1D
CONECT      H2C    1 C2C
CONECT      H1E    1 C1E
CONECT     H1EA    1 C1E
CONECT     H1EB    1 C1E
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
CONECT     H1BB    1 C1B
CONECT      H1N    1 C1N
CONECT      H2F    1 C2F
CONECT      H2K    1 C2K
CONECT      H1O    1 C1O
CONECT     H1OA    1 C1O
CONECT      H1A    1 C1A
CONECT     H1AA    1 C1A
CONECT     H1AB    1 C1A
CONECT      H2E    1 C2E
CONECT     HO1M    1 O1M
CONECT      H2D    1 C2D
CONECT     HO1L    1 O1L
CONECT      H2J    1 C2J
CONECT      H1F    1 C1F
CONECT     H1FA    1 C1F
CONECT     H1FB    1 C1F
CONECT      H1P    1 C1P
CONECT     H1PA    1 C1P
CONECT      H1C    1 C1C
CONECT     H1CA    1 C1C
CONECT      H2H    1 C2H
CONECT      H1Q    1 C1Q
CONECT     H1QA    1 C1Q
CONECT      H2G    1 C2G
CONECT      H35    1 O1K
CONECT      H36    1 C1C
END   
HET    WIN             75
HETSYN     WIN Bruceantin, Picras-3-en-21-oic acid, (11beta,12alpha,15
HETSYN   2 WIN beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epo
HETSYN   3 WIN xy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid
HETSYN   4 WIN  methyl ester
HETNAM     WIN methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13be
HETNAM   2 WIN ta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,1
HETNAM   3 WIN 1,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oa
HETNAM   4 WIN te
FORMUL      WIN    C28 H36 O11

RESIDUE   WJ1     21
CONECT      O2     2 C9   H1
CONECT      C9     3 O2   O1   C8
CONECT      O1     1 C9
CONECT      C8     4 C9   CL1  C7   H2
CONECT      CL1    1 C8
CONECT      C7     4 C8   C6   H3   H4
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H5
CONECT      C5     3 C6   C4   H6
CONECT      C4     3 C5   C3   H7
CONECT      C3     3 C4   C2   H8
CONECT      C2     3 C1   C3   H9
CONECT      H1     1 O2
CONECT      H2     1 C8
CONECT      H3     1 C7
CONECT      H4     1 C7
CONECT      H5     1 C1
CONECT      H6     1 C5
CONECT      H7     1 C4
CONECT      H8     1 C3
CONECT      H9     1 C2
END   
HET    WJ1             21
HETNAM     WJ1 (S)-2-chloro-3-phenylpropanoic acid
FORMUL      WJ1    C9 H9 Cl1 O2

RESIDUE   WJ2     21
CONECT      CL1    1 C02
CONECT      C02    4 CL1  C03  C06  H1
CONECT      C03    3 C02  O04  O05
CONECT      O04    2 C03  H2
CONECT      O05    1 C03
CONECT      C06    4 C02  C07  H3   H4
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 C07  C09  H5
CONECT      C09    3 C08  C10  H6
CONECT      C10    3 C09  C11  H7
CONECT      C11    3 C10  C12  H8
CONECT      C12    3 C07  C11  H9
CONECT      H1     1 C02
CONECT      H2     1 O04
CONECT      H3     1 C06
CONECT      H4     1 C06
CONECT      H5     1 C08
CONECT      H6     1 C09
CONECT      H7     1 C10
CONECT      H8     1 C11
CONECT      H9     1 C12
END   
HET    WJ2             21
HETNAM     WJ2 (2R)-2-chloro-3-phenylpropanoic acid
FORMUL      WJ2    C9 H9 Cl1 O2

RESIDUE   WLM     55
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   N8   O9
CONECT      C5     3 C2   C10  H5
CONECT      O6     2 C2   C11
CONECT      C7     3 C3   C10  CL
CONECT      N8     3 C4   C13  H8
CONECT      O9     1 C4
CONECT      C10    3 C5   C7   H10
CONECT      C11    4 O6  H111 H112 H113
CONECT      CL     1 C7
CONECT      C13    4 N8   C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C15  C18  H16
CONECT      C17    3 C15  C19  H17
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19  S21
CONECT      S21    4 C20  N22  O23  O24
CONECT      N22    3 S21  C25  H22
CONECT      O23    1 S21
CONECT      O24    1 S21
CONECT      C25    3 N22  S26  N27
CONECT      S26    2 C25  C28
CONECT      N27    2 C25  N29
CONECT      C28    3 S26  N29  C30
CONECT      N29    2 N27  C28
CONECT      C30    4 C28  C31  C32  H30
CONECT      C31    4 C30 H311 H312 H313
CONECT      C32    4 C30 H321 H322 H323
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 N22
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    WLM             55
HETNAM     WLM 5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADI
HETNAM   2 WLM AZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE
FORMUL      WLM    C21 H23 Cl1 N4 O4 S2

RESIDUE   WLU     26
CONECT      N      3 CN   CA   H1
CONECT      CN     4 N    H3   H4   H5
CONECT      CA     4 N    CB   C    H6
CONECT      CB     4 CA   CG   H7   H8
CONECT      CG     4 CB   CG1  CG2  H9
CONECT      CG1    4 CG   O4   H10  H11
CONECT      O4     2 CG1  H12
CONECT      CG2    4 CG   H13  H14  H15
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    H16
CONECT      H1     1 N
CONECT      H3     1 CN
CONECT      H4     1 CN
CONECT      H5     1 CN
CONECT      H6     1 CA
CONECT      H7     1 CB
CONECT      H8     1 CB
CONECT      H9     1 CG
CONECT      H10    1 CG1
CONECT      H11    1 CG1
CONECT      H12    1 O4
CONECT      H13    1 CG2
CONECT      H14    1 CG2
CONECT      H15    1 CG2
CONECT      H16    1 OXT
END   
HET    WLU             26
HETNAM     WLU (4R)-5-hydroxy-N-methyl-L-leucine
FORMUL      WLU    C7 H15 N1 O3

RESIDUE   WM9     38
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3   O7   C9
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N8
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   O7  H61C H62C
CONECT      O7     2 C2   C6
CONECT      N8     3 C4  H81N H82N
CONECT      C9     3 C2   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C13  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  CL
CONECT      C20    3 C15  C19  H20
CONECT      CL     1 C19
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    WM9             38
HETNAM     WM9 (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-
HETNAM   2 WM9 1,3-oxazin-4-amine
FORMUL      WM9    C17 H17 Cl1 N2 O1

RESIDUE   WMJ     48
CONECT      OAD    1 CAX
CONECT      CAX    3 OAD  NAQ  NBC
CONECT      NAQ    3 CAX  CAW  HAQ
CONECT      CAW    3 NAQ  OAC  CAT
CONECT      OAC    1 CAW
CONECT      CAT    3 CAW  CAA  CAL
CONECT      CAA    4 CAT HAA1 HAA2 HAA3
CONECT      CAL    3 CAT  NBC  HAL
CONECT      NBC    3 CAX  CAL  CBA
CONECT      CBA    4 NBC  OAR  CAN  HBA
CONECT      OAR    2 CBA  CAZ
CONECT      CAN    4 CBA  CAY HAN1 HAN2
CONECT      CAY    4 CAN  OAE  CAZ  HAY
CONECT      OAE    2 CAY  HAE
CONECT      CAZ    4 OAR  CAY  CAM  HAZ
CONECT      CAM    4 CAZ  NAO HAM1 HAM2
CONECT      NAO    3 CAM  CAS  HAO
CONECT      CAS    3 NAO  OAB  NAP
CONECT      OAB    1 CAS
CONECT      NAP    3 CAS  CAU  HAP
CONECT      CAU    3 NAP  CAI  CAH
CONECT      CAI    3 CAU  CAK  HAI
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAH    3 CAU  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAK  CAJ  NBB
CONECT      NBB    3 CAV  OAG  OAF
CONECT      OAG    1 NBB
CONECT      OAF    1 NBB
CONECT      HAQ    1 NAQ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAL    1 CAL
CONECT      HBA    1 CBA
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAO    1 NAO
CONECT      HAP    1 NAP
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
END   
HET    WMJ             48
HETNAM     WMJ 1-[[(2R,3S,5S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimi
HETNAM   2 WMJ din-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]-3-(4-nitrophen
HETNAM   3 WMJ yl)urea
FORMUL      WMJ    C17 H19 N5 O7

RESIDUE   WMP     64
CONECT      CAI    3 CAG  CBA  H1
CONECT      CAG    3 CAI  CAF  H2
CONECT      CAF    3 CAG  CAH  H3
CONECT      CAH    3 CAF  CAJ  H4
CONECT      CAJ    3 CAH  CBA  H5
CONECT      CBA    3 CAI  CAJ  CBG
CONECT      CBG    4 CBA  OAB  CBB  H6
CONECT      OAB    2 CBG  H7
CONECT      CBB    3 CBG  CAN  CAK
CONECT      CAN    3 CBB  CBD  H8
CONECT      CBD    3 CAN  CBC  BA
CONECT      CAK    3 CBB  CAL  H9
CONECT      CAL    3 CAK  CBC  H10
CONECT      CBC    3 CBD  CAL  CAP
CONECT      CAP    4 CBC  OAU  H11  H12
CONECT      OAU    2 CAP  BA
CONECT      BA     4 CBD  OAU  O3'  O2'
CONECT      O3'    2 BA   C3'
CONECT      O2'    2 BA   C2'
CONECT      C2'    4 O2'  C3'  C1'  H13
CONECT      C3'    4 O3'  C2'  C4'  H14
CONECT      C4'    4 C3'  C5'  O4'  H15
CONECT      C5'    4 C4'  O5'  H16  H17
CONECT      O5'    2 C5'  PBM
CONECT      PBM    4 O5'  OAD  OAE  OAC
CONECT      OAD    1 PBM
CONECT      OAE    2 PBM  H18
CONECT      OAC    2 PBM  H19
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 C2'  O4'  N9   H20
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H21
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H22
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H23  H24
CONECT      H1     1 CAI
CONECT      H2     1 CAG
CONECT      H3     1 CAF
CONECT      H4     1 CAH
CONECT      H5     1 CAJ
CONECT      H6     1 CBG
CONECT      H7     1 OAB
CONECT      H8     1 CAN
CONECT      H9     1 CAK
CONECT      H10    1 CAL
CONECT      H11    1 CAP
CONECT      H12    1 CAP
CONECT      H13    1 C2'
CONECT      H14    1 C3'
CONECT      H15    1 C4'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
xxCONECT      H18    1 OAE
xxCONECT      H19    1 OAC
CONECT      H20    1 C1'
CONECT      H21    1 C8
CONECT      H22    1 C2
CONECT      H23    1 N6
CONECT      H24    1 N6
END   
HET    WMP             64
HETNAM     WMP [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(p
HETNAM   2 WMP henyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.
HETNAM   3 WMP 0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5
HETNAM   4 WMP -triene]-8-yl]methyl dihydrogen phosphate
FORMUL      WMP    C24 H24 B1 N5 O9 P1 1-

RESIDUE   WO2     82
CONECT      O1     2 W7   W8
CONECT      O2     2 W3   W4
CONECT      O3     2 W11  W12
CONECT      O4     2 W5   W6
CONECT      O5     2 W1   W2
CONECT      O6     2 W9   W10
CONECT      O7     2 W1   W5
CONECT      O8     2 W3   W11
CONECT      O9     2 W7   W9
CONECT      O10    2 W11  W16
CONECT      O11    2 W3   W16
CONECT      O12    2 W9   W18
CONECT      O13    2 W7   W18
CONECT      O14    2 W1   W9
CONECT      O15    2 W3   W7
CONECT      O16    2 W5   W11
CONECT      O17    2 W16  W17
CONECT      O18    2 W17  W18
CONECT      O19    2 W16  W18
CONECT      O20    1 W9
CONECT      O21    1 W1
CONECT      O22    1 W5
CONECT      O23    1 W11
CONECT      O24    1 W3
CONECT      O25    1 W7
CONECT      O26    1 W18
CONECT      O27    1 W17
CONECT      O28    2 W2   W6
CONECT      O29    2 W4   W12
CONECT      O30    2 W8   W10
CONECT      O31    2 W2   W14
CONECT      O32    2 W6   W14
CONECT      O33    2 W12  W13
CONECT      O34    2 W4   W13
CONECT      O35    2 W10  W15
CONECT      O36    2 W8   W15
CONECT      O37    2 W2   W10
CONECT      O38    2 W4   W8
CONECT      O39    2 W6   W12
CONECT      O40    2 W13  W14
CONECT      O41    2 W14  W15
CONECT      O42    2 W13  W15
CONECT      O43    1 W10
CONECT      O44    1 W2
CONECT      O45    1 W6
CONECT      O46    1 W12
CONECT      O47    1 W4
CONECT      O48    1 W8
CONECT      O49    1 W15
CONECT      O50    1 W14
CONECT      O51    1 W13
CONECT      O52    2 W1   W17
CONECT      O53    2 W5   W17
CONECT      O54    1 W16
CONECT      P1     4 OP1  OP2  OP3  OP4
CONECT      OP1    3 W5   W11  P1
CONECT      OP2    3 W3   W7   P1
CONECT      OP3    3 W1   W9   P1
CONECT      OP4    4 W16  W17  W18  P1
CONECT      P2     4 OP5  OP6  OP7  OP8
CONECT      OP5    3 W6   W12  P2
CONECT      OP6    3 W4   W8   P2
CONECT      OP7    3 W2   W10  P2
CONECT      OP8    4 W13  W14  W15  P2
END   
HET    WO2             82
HETNAM     WO2 OCTADECATUNGSTENYL DIPHOSPHATE
FORMUL      WO2    O62 P2 W18

RESIDUE   WO3     16
CONECT      O      3 WA   WB   WC
CONECT      O1A    1 WA
CONECT      O2A    1 WA
CONECT      O3A    2 WA   WB
CONECT      O4A    1 WA
CONECT      O1B    1 WB
CONECT      O2B    1 WB
CONECT      O3B    2 WB   WC
CONECT      O4B    1 WB
CONECT      O1C    1 WC
CONECT      O2C    1 WC
CONECT      O3C    2 WA   WC
CONECT      O4C    1 WC
END   
HET    WO3             16
HETNAM     WO3 TRI-TUNGSTEN(VI) OXIDE COMPLEX
FORMUL      WO3    O13 W3

RESIDUE   WO4      5
CONECT      W      4 O1   O2   O3   O4
CONECT      O1     1 W
CONECT      O2     1 W
CONECT      O3     1 W
CONECT      O4     1 W
END   
HET    WO4              5
HETNAM     WO4 TUNGSTATE(VI)ION
FORMUL      WO4    O4 W1 2-

RESIDUE   WO5     11
CONECT      O1     2 W    H1
CONECT      O2     2 W    H2
CONECT      O3     2 W    H3
CONECT      O4     2 W    H4
CONECT      O5     2 W    H5
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H4     1 O4
CONECT      H5     1 O5
END   
HET    WO5             11
HETNAM     WO5 TUNGSTATE(VI) ION
FORMUL      WO5    H5 O5 W1

RESIDUE   WO6      5
CONECT      W      4 O1   O2   O3   O4
CONECT      O1     1 W
CONECT      O2     1 W
CONECT      O3     1 W
CONECT      O4     1 W
END   
HET    WO6              5
HETNAM     WO6 trioxido(oxo)tungsten
FORMUL      WO6    O4 W1 3-

RESIDUE   WOE     26
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     3 C8   C10  N16
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  CL1  N13
CONECT      CL1    1 C11
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  N15  N16
CONECT      N15    3 C14 H151 H152
CONECT      N16    2 C9   C14
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H151    1 N15
CONECT     H152    1 N15
END   
HET    WOE             26
HETNAM     WOE 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE
FORMUL      WOE    C11 H10 Cl1 N3 O1

RESIDUE   WOP     60
CONECT      C1     3 C3   C4   H1
CONECT      C2     3 C5   C6   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C1   C8   H4
CONECT      C5     3 C2   C9   H5
CONECT      C6     3 C2   C10  H6
CONECT      C7     3 C3   C14  H7
CONECT      C8     3 C4   C14  H8
CONECT      C9     3 C5   C15  H9
CONECT      C10    3 C6   C15  H10
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C17  H12
CONECT      C13    3 C16  C18  C19
CONECT      C14    3 C7   C8   C24
CONECT      C15    3 C9   C10  C26
CONECT      C16    3 C11  C13  C25
CONECT      C17    3 C12  C18  O34
CONECT      C18    3 C13  C17  O35
CONECT      C19    3 C13  O30  O31
CONECT      C20    3 C26  N27  O32
CONECT      C21    3 N28  N29  O33
CONECT      C22    4 O34  O35 H221 H222
CONECT      C23    4 N29 H231 H232 H233
CONECT      C24    4 C14  N27 H241 H242
CONECT      C25    4 C16  N29 H251 H252
CONECT      C26    4 C15  C20  N28  H26
CONECT      N27    3 C20  C24  H27
CONECT      N28    3 C21  C26  H28
CONECT      N29    3 C21  C23  C25
CONECT      O30    1 C19
CONECT      O31    2 C19  H31
CONECT      O32    1 C20
CONECT      O33    1 C21
CONECT      O34    2 C17  C22
CONECT      O35    2 C18  C22
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H31    1 O31
CONECT      H27    1 N27
CONECT      H28    1 N28
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    WOP             60
HETNAM     WOP 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylme
HETNAM   2 WOP thyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxo
HETNAM   3 WOP le-4-carboxylic acid
FORMUL      WOP    C26 H25 N3 O6

RESIDUE   WOW     49
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  C08
CONECT      C08    4 C07  N09  H08 H08A
CONECT      N09    3 C08  C10  C19
CONECT      C10    4 N09  C11  C14  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  N13  H12 H12A
CONECT      N13    3 C12  C14  S15
CONECT      C14    4 C10  N13  H14 H14A
CONECT      S15    4 N13  C16  O17  O18
CONECT      C16    4 S15  H16 H16A H16B
CONECT      O17    1 S15
CONECT      O18    1 S15
CONECT      C19    3 N09  C20  C27
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  C25
CONECT      C23    2 C22  N24
CONECT      N24    1 C23
CONECT      C25    3 C22 CL26  C27
CONECT     CL26    1 C25
CONECT      C27    3 C19  C25  H27
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H27    1 C27
END   
HET    WOW             49
HETNAM     WOW 2-chloro-4-{(2-methylbenzyl)[(3S)-1-(methylsulfonyl)pyr
HETNAM   2 WOW rolidin-3-yl]amino}benzonitrile
FORMUL      WOW    C20 H22 Cl1 N3 O2 S1

RESIDUE   WP5     40
CONECT      CAP    4 OAO HAP1 HAP2 HAP3
CONECT      OAO    2 CAP  C
CONECT      C      3 OAO  O    CA
CONECT      O      1 C
CONECT      CA     4 C    N   HA1C HA2C
CONECT      N      3 CA   CAU  CAK
CONECT      CAU    3 N    CAW  NAT
CONECT      CAW    4 CAU HAW1 HAW2 HAW3
CONECT      NAT    2 CAU  CAS
CONECT      CAS    3 NAT  CAR  CAJ
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAQ    3 CAR  CAH  HAQ
CONECT      CAH    3 CAQ  BRA  CAI
CONECT      BRA    1 CAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAS  CAI  CAK
CONECT      CAK    4 N    CAJ  CAE  HAK
CONECT      CAE    3 CAK  CAF  CAD
CONECT      CAF    3 CAE  CAC  HAF
CONECT      CAC    3 CAF  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 CAB  CAD  HAA
CONECT      CAD    3 CAE  CAA  HAD
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAP3    1 CAP
CONECT     HA1C    1 CA
CONECT     HA2C    1 CA
CONECT      HAK    1 CAK
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT      HAR    1 CAR
CONECT      HAQ    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
END   
HET    WP5             40
HETNAM     WP5 METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-
HETNAM   2 WP5 YL]ACETATE
FORMUL      WP5    C18 H17 Br1 N2 O2

RESIDUE   WP6     44
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAA    3 CAD  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAD  CAF  CAM
CONECT      CAM    4 CAE  CAL  NAN  HAM
CONECT      CAL    3 CAM  CAK  CAT
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAK  CL   CAR
CONECT      CL     1 CAJ
CONECT      CAR    3 CAJ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAL  CAS  NAU
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  CAW  NAN
CONECT      CAW    4 CAV HAW1 HAW2 HAW3
CONECT      NAN    3 CAM  CAV  CAO
CONECT      CAO    4 NAN  CAP HAO1 HAO2
CONECT      CAP    3 CAO  CAX  CAG
CONECT      CAX    3 CAP  CAY  HAX
CONECT      CAY    3 CAX  CAQ  HAY
CONECT      CAQ    3 CAY  CAH  HAQ
CONECT      CAH    3 CAQ  CAG  HAH
CONECT      CAG    3 CAP  CAH  HAG
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAX    1 CAX
CONECT      HAG    1 CAG
CONECT      HAY    1 CAY
CONECT      HAQ    1 CAQ
CONECT      HAH    1 CAH
END   
HET    WP6             44
HETNAM     WP6 (4S)-3-BENZYL-6-CHLORO-2-METHYL-4-PHENYL-3,4-DIHYDROQUI
HETNAM   2 WP6 NAZOLINE
FORMUL      WP6    C22 H19 Cl1 N2

RESIDUE   WP7     60
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAA    3 CAD  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAD  CAF  CAN
CONECT      CAN    4 CAE  CAM  NAO  HAN
CONECT      CAM    3 CAN  CAL  CAZ
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAL  CLA  CAX
CONECT      CLA    1 CAK
CONECT      CAX    3 CAK  CAY  HAX
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAM  CAY  NBA
CONECT      NBA    2 CAZ  CBB
CONECT      CBB    3 NBA  CBC  NAO
CONECT      CBC    4 CBB HBC1 HBC2 HBC3
CONECT      NAO    3 CAN  CBB  CAP
CONECT      CAP    4 NAO  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  NAR HAQ1 HAQ2
CONECT      NAR    3 CAQ  CAG  CBD
CONECT      CAG    4 NAR  CAH HAG1 HAG2
CONECT      CAH    4 CAG  NAS HAH1 HAH2
CONECT      CBD    4 NAR  CBE HBD1 HBD2
CONECT      CBE    4 CBD  NAS HBE1 HBE2
CONECT      NAS    3 CAH  CBE  CAT
CONECT      CAT    3 NAS  OAI  CAU
CONECT      OAI    1 CAT
CONECT      CAU    3 CAT  CBF  OAV
CONECT      CBF    3 CAU  CBG  HBF
CONECT      CBG    3 CBF  CAW  HBG
CONECT      CAW    3 CBG  OAV  HAW
CONECT      OAV    2 CAU  CAW
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HBE1    1 CBE
CONECT     HBE2    1 CBE
CONECT      HBF    1 CBF
CONECT      HBG    1 CBG
CONECT      HAW    1 CAW
END   
HET    WP7             60
HETNAM     WP7 (4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-Y
HETNAM   2 WP7 L]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE
FORMUL      WP7    C26 H27 Cl1 N4 O2

RESIDUE   WPA     27
CONECT      N      3 CA   H1   H2
CONECT      CA     4 N    C    CB   H4
CONECT      C      3 CA   O    OXT
CONECT      CB     4 CA   OB   CG   H5
CONECT      OB     2 CB   CB1
CONECT      CB1    4 OB   H6   H7   H8
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  H9
CONECT      CE1    3 CD1  CZ   H10
CONECT      CZ     3 CE1  CE2  H11
CONECT      CE2    3 CZ   CD2  H12
CONECT      CD2    3 CG   CE2  H13
CONECT      O      1 C
CONECT      OXT    2 C    H14
CONECT      H1     1 N
CONECT      H2     1 N
CONECT      H4     1 CA
CONECT      H5     1 CB
CONECT      H6     1 CB1
CONECT      H7     1 CB1
CONECT      H8     1 CB1
CONECT      H9     1 CD1
CONECT      H10    1 CE1
CONECT      H11    1 CZ
CONECT      H12    1 CE2
CONECT      H13    1 CD2
CONECT      H14    1 OXT
END   
HET    WPA             27
HETNAM     WPA (betaR)-beta-methoxy-L-phenylalanine
FORMUL      WPA    C10 H13 N1 O3

RESIDUE   WPE     48
CONECT      CAD    3 CAA  CAE  HAD
CONECT      CAA    3 CAD  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAF  HAC
CONECT      CAF    3 CAC  CAE  HAF
CONECT      CAE    3 CAD  CAF  CAK
CONECT      CAK    4 CAE  CAJ  NAL  HAK
CONECT      CAJ    3 CAK  CAI  CAT
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAI  CL   CAR
CONECT      CL     1 CAH
CONECT      CAR    3 CAH  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAJ  CAS  NAU
CONECT      NAU    2 CAT  CAV
CONECT      CAV    3 NAU  CAW  NAL
CONECT      CAW    4 CAV HAW1 HAW2 HAW3
CONECT      NAL    3 CAK  CAV  CAM
CONECT      CAM    4 NAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  NAO HAN1 HAN2
CONECT      NAO    3 CAN  CAP  HAO
CONECT      CAP    3 NAO  OAQ  CAY
CONECT      OAQ    1 CAP
CONECT      CAY    3 CAP  CAX  OAZ
CONECT      CAX    3 CAY  CBA  HAX
CONECT      CBA    3 CAX  CBB  HBA
CONECT      CBB    3 CBA  OAZ  HBB
CONECT      OAZ    2 CAY  CBB
CONECT      HAD    1 CAD
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAW3    1 CAW
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAO    1 NAO
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
END   
HET    WPE             48
HETNAM     WPE N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-Y
HETNAM   2 WPE L]ETHYL}FURAN-2-CARBOXAMIDE
FORMUL      WPE    C22 H20 Cl1 N3 O2

RESIDUE   WPF     51
CONECT      CAR    4 NAQ HAR1 HAR2 HAR3
CONECT      NAQ    3 CAR  CAY  CAP
CONECT      CAY    4 NAQ HAY1 HAY2 HAY3
CONECT      CAP    4 NAQ  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAN HAO1 HAO2
CONECT      CAN    4 CAO  NAM HAN1 HAN2
CONECT      NAM    3 CAN  CAW  CAL
CONECT      CAW    3 NAM  CAX  NAV
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      NAV    2 CAW  CAU
CONECT      CAU    3 NAV  CAT  CAK
CONECT      CAT    3 CAU  CAS  HAT
CONECT      CAS    3 CAT  CAI  HAS
CONECT      CAI    3 CAS  CL1  CAJ
CONECT      CL1    1 CAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAU  CAJ  CAL
CONECT      CAL    4 NAM  CAK  CAF  HAL
CONECT      CAF    3 CAL  CAG  CAE
CONECT      CAG    3 CAF  CAD  HAG
CONECT      CAD    3 CAG  CAC  HAD
CONECT      CAC    3 CAD  CAA  CAB
CONECT      CAA    4 CAC HAA1 HAA2 HAA3
CONECT      CAB    3 CAC  CAE  HAB
CONECT      CAE    3 CAF  CAB  HAE
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAR3    1 CAR
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAL    1 CAL
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAB    1 CAB
END   
HET    WPF             51
HETNAM     WPF 3-[(4S)-6-CHLORO-2-METHYL-4-(4-METHYLPHENYL)QUINAZOLIN-
HETNAM   2 WPF 3(4H)-YL]-N,N-DIMETHYLPROPAN-1-AMINE
FORMUL      WPF    C21 H26 Cl1 N3

RESIDUE   WPH     72
CONECT      C35    4 N36  H1   H2   H3
CONECT      N36    3 C35  C39  C37
CONECT      C39    4 N36  H5   H6   H7
CONECT      C37    4 N36  C38  H8   H9
CONECT      C38    4 C37  O34  H10  H11
CONECT      O34    2 C38  C9
CONECT      C9     3 O34  C10  C8
CONECT      C10    3 C9   C11  H12
CONECT      C11    3 C10  C6   H13
CONECT      C8     3 C9   C7   H14
CONECT      C7     3 C8   C6   H15
CONECT      C6     3 C11  C7   C2
CONECT      C2     3 C6   O3   C1
CONECT      O3     2 C2   C4
CONECT      C1     3 C2   C5   H16
CONECT      C5     3 C1   C4   C15
CONECT      C4     3 O3   C5   N12
CONECT      N12    2 C4   C13
CONECT      C13    3 N12  N14  H17
CONECT      N14    2 C13  C15
CONECT      C15    3 C5   N14  N40
CONECT      N40    3 C15  C16  H18
CONECT      C16    4 N40  C17  H19  H20
CONECT      C17    4 C16  C18  H21  H22
CONECT      C18    3 C17  C23  C19
CONECT      C23    3 C18  C22  H23
CONECT      C22    3 C23  C21  H24
CONECT      C19    3 C18  C20  H25
CONECT      C20    3 C19  C21  H26
CONECT      C21    3 C22  C20  N24
CONECT      N24    3 C21  C25  H27
CONECT      C25    3 N24  O33  N26
CONECT      O33    1 C25
CONECT      N26    3 C25  C27  H28
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29  H29
CONECT      C29    3 C28  C30  H30
CONECT      C30    3 C29  C31  H31
CONECT      C31    3 C30  C32  H32
CONECT      C32    3 C27  C31  H33
CONECT      H1     1 C35
CONECT      H2     1 C35
CONECT      H3     1 C35
CONECT      H5     1 C39
CONECT      H6     1 C39
CONECT      H7     1 C39
CONECT      H8     1 C37
CONECT      H9     1 C37
CONECT      H10    1 C38
CONECT      H11    1 C38
CONECT      H12    1 C10
CONECT      H13    1 C11
CONECT      H14    1 C8
CONECT      H15    1 C7
CONECT      H16    1 C1
CONECT      H17    1 C13
CONECT      H18    1 N40
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C17
CONECT      H22    1 C17
CONECT      H23    1 C23
CONECT      H24    1 C22
CONECT      H25    1 C19
CONECT      H26    1 C20
CONECT      H27    1 N24
CONECT      H28    1 N26
CONECT      H29    1 C28
CONECT      H30    1 C29
CONECT      H31    1 C30
CONECT      H32    1 C31
CONECT      H33    1 C32
END   
HET    WPH             72
HETNAM     WPH 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3
HETNAM   2 WPH -d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
FORMUL      WPH    C31 H32 N6 O3

RESIDUE   WPI     89
CONECT      C1     3 C2   C3   O4
CONECT      C2     3 C1   C5   O6
CONECT      C3     3 C1   C7   O8
CONECT      O4     2 C1   C9
CONECT      C5     3 C2   C10  H1
CONECT      O6     2 C2   C11
CONECT      C7     3 C3   C10  H2
CONECT      O8     2 C3   C12
CONECT      C9     4 O4   H3   H4   H5
CONECT      C10    3 C5   C7   C13
CONECT      C11    4 O6   H6   H7   H8
CONECT      C12    4 O8   H9   H10  H11
CONECT      C13    3 C10  C14  H12
CONECT      C14    3 C13  C16  H14
CONECT      C16    4 C14  C18  H16  H17
CONECT      C18    4 C16  C19  H18  H19
CONECT      C19    4 C18  N20  H20  H21
CONECT      N20    3 C19  C21  C22
CONECT      C21    4 N20  C23  H23  H24
CONECT      C22    4 N20  C24  H25  H26
CONECT      C23    4 C21  N25  H27  H28
CONECT      C24    4 C22  C26  H29  H30
CONECT      N25    3 C23  C26  C27
CONECT      C26    4 C24  N25  H32  H33
CONECT      C27    4 N25  C28  H34  H35
CONECT      C28    4 C27  C29  H36  H37
CONECT      C29    4 C28  C30  H38  H39
CONECT      C30    3 C29  C31  H40
CONECT      C31    3 C30  C33  H42
CONECT      C33    3 C31  C35  C36
CONECT      C35    3 C33  C37  H44
CONECT      C36    3 C33  C38  H45
CONECT      C37    3 C35  C39  O40
CONECT      C38    3 C36  C39  O41
CONECT      C39    3 C37  C38  O42
CONECT      O40    2 C37  C43
CONECT      O41    2 C38  C44
CONECT      O42    2 C39  C45
CONECT      C43    4 O40  H46  H47  H48
CONECT      C44    4 O41  H49  H50  H51
CONECT      C45    4 O42  H52  H53  H54
CONECT      H1     1 C5
CONECT      H2     1 C7
CONECT      H3     1 C9
CONECT      H4     1 C9
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H7     1 C11
CONECT      H8     1 C11
CONECT      H9     1 C12
CONECT      H10    1 C12
CONECT      H11    1 C12
CONECT      H12    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C19
CONECT      H21    1 C19
CONECT      H23    1 C21
CONECT      H24    1 C21
CONECT      H25    1 C22
CONECT      H26    1 C22
CONECT      H27    1 C23
CONECT      H28    1 C23
CONECT      H29    1 C24
CONECT      H30    1 C24
CONECT      H32    1 C26
CONECT      H33    1 C26
CONECT      H34    1 C27
CONECT      H35    1 C27
CONECT      H36    1 C28
CONECT      H37    1 C28
CONECT      H38    1 C29
CONECT      H39    1 C29
CONECT      H40    1 C30
CONECT      H42    1 C31
CONECT      H44    1 C35
CONECT      H45    1 C36
CONECT      H46    1 C43
CONECT      H47    1 C43
CONECT      H48    1 C43
CONECT      H49    1 C44
CONECT      H50    1 C44
CONECT      H51    1 C44
CONECT      H52    1 C45
CONECT      H53    1 C45
CONECT      H54    1 C45
END   
HET    WPI             89
HETNAM     WPI 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-
HETNAM   2 WPI 1,4-diazepane
FORMUL      WPI    C33 H48 N2 O6

RESIDUE   WPP     63
CONECT      C      3 O    CA   NBB
CONECT      N      3 CA   CAK  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NBB  SBJ  HB
CONECT      CAC    3 CAS  CAW  HAC
CONECT      CAE    4 CAF  CAO  NBB  HAE
CONECT      CAF    4 CAE  CAH  CAI  SBJ
CONECT      CAG    3 NAY  NAZ  OBG
CONECT      CAH    4 CAF  HAH HAHA HAHB
CONECT      CAI    4 CAF  HAI HAIA HAIB
CONECT      CAJ    4 CAR  NAZ  HAJ HAJA
CONECT      CAK    3 N    CAM  OBC
CONECT      CAL    4 CAQ  HAL HALA HALB
CONECT      CAM    4 CAK  CAS  NAY  HAM
CONECT      CAN    3 CAP  NAZ  OBI
CONECT      CAO    3 CAE  OBE  OBF
CONECT      CAP    3 CAN  NBA  OBH
CONECT      CAQ    4 CAL  NBA  HAQ HAQA
CONECT      CAR    4 CAJ  NBA  HAR HARA
CONECT      CAS    3 CAC  CAM  CAT
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAC  CAV  HAW
CONECT      NAY    3 CAG  CAM HNAY
CONECT      NAZ    3 CAG  CAJ  CAN
CONECT      NBA    3 CAP  CAQ  CAR
CONECT      NBB    3 C    CB   CAE
CONECT      OBC    1 CAK
CONECT      OBE    2 CAO  HBE
CONECT      OBF    1 CAO
CONECT      OBG    1 CAG
CONECT      OBH    1 CAP
CONECT      OBI    1 CAN
CONECT      SBJ    2 CB   CAF
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HAC    1 CAC
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT     HAIB    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HALB    1 CAL
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HNAY    1 NAY
CONECT      HBE    1 OBE
END   
HET    WPP             63
HETSYN     WPP (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-y
HETSYN   2 WPP l)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-
HETSYN   3 WPP oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
HETNAM     WPP Piperacillin
FORMUL      WPP    C23 H27 N5 O7 S1

RESIDUE   WQP     47
CONECT      OAE    2 PAD  HAE
CONECT      PAD    4 OAE  OAA  OAC  OAH
CONECT      OAA    1 PAD
CONECT      OAC    2 PAD  HAC
CONECT      OAH    2 PAD  CAN
CONECT      CAN    4 OAH  CAM  CAO  HAN
CONECT      CAM    3 CAN  OAV  OAL
CONECT      OAV    1 CAM
CONECT      OAL    2 CAM  HAL
CONECT      CAO    4 CAN  CAP HAO1 HAO2
CONECT      CAP    4 CAO  OAW  CAQ  HAP
CONECT      OAW    2 CAP  HAW
CONECT      CAQ    4 CAP  NAI  CAR  HAQ
CONECT      NAI    3 CAQ  CAF  HAI
CONECT      CAF    3 NAI  CAG  OAB
CONECT      CAG    4 CAF HAG1 HAG2 HAG3
CONECT      OAB    1 CAF
CONECT      CAR    4 CAQ  OAX  CAS  HAR
CONECT      OAX    2 CAR  HAX
CONECT      CAS    4 CAR  OAJ  CAT  HAS
CONECT      OAJ    2 CAS  HAJ
CONECT      CAT    4 CAS  OAY  CAU  HAT
CONECT      OAY    2 CAT  HAY
CONECT      CAU    4 CAT  OAK HAU1 HAU2
CONECT      OAK    2 CAU  HAK
xxCONECT      HAE    1 OAE
xxCONECT      HAC    1 OAC
CONECT      HAN    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAL    1 OAL
CONECT      HAP    1 CAP
CONECT      HAW    1 OAW
CONECT      HAQ    1 CAQ
CONECT      HAI    1 NAI
CONECT      HAR    1 CAR
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT      HAX    1 OAX
CONECT      HAS    1 CAS
CONECT      HAJ    1 OAJ
CONECT      HAT    1 CAT
CONECT      HAY    1 OAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAK    1 OAK
END   
HET    WQP             47
HETNAM     WQP 5-(ACETYLAMINO)-3,5-DIDEOXY-2-O-PHOSPHONO-D-ERYTHRO-L-M
HETNAM   2 WQP ANNO-NONONIC ACID
FORMUL      WQP    C11 H22 N1 O12 P1

RESIDUE   WR1     55
CONECT      O4     1 C15
CONECT      C15    3 O4   O5   N2
CONECT      O5     2 C15  C16
CONECT      C16    4 O5   C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N2     3 C15  C7   HN2
CONECT      C7     4 N2   C8   C6   H7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C6     3 C7   O3   N1
CONECT      O3     1 C6
CONECT      N1     3 C6   C4   HN1
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     4 C4   H51  H52  H53
CONECT      C3     3 C4   O2   C2
CONECT      O2     1 C3
CONECT      C2     4 C3   C1  H21A H22A
CONECT      C1     4 C2   O1  H11A H12A
CONECT      O1     2 C1   HO1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HN2    1 N2
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT     H11A    1 C1
CONECT     H12A    1 C1
CONECT      HO1    1 O1
END   
HET    WR1             55
HETNAM     WR1 NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL
HETNAM   2 WR1 -2-OXOBUTYL]-L-PHENYLALANINAMIDE
FORMUL      WR1    C22 H26 N2 O5

RESIDUE   WR2     64
CONECT      O      1 C
CONECT      C      3 O    NAQ  CA
CONECT      NAQ    3 C    CAA  HAQ
CONECT      CAA    4 NAQ HAA1 HAA2 HAA3
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CAF  CG2  CG1
CONECT      CAF    4 CB  HAF1 HAF2 HAF3
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CG1    4 CB  HG11 HG12 HG13
CONECT      N      3 CA   CAY  H
CONECT      CAY    3 N    OAJ  CBC
CONECT      OAJ    1 CAY
CONECT      CBC    4 CAY  CAO  CBB  HBC
CONECT      CAO    4 CBC  CBA HAO1 HAO2
CONECT      CBA    4 CAO  CAB  CAC  HBA
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CAC    4 CBA HAC1 HAC2 HAC3
CONECT      CBB    4 CBC  CAX  CAN  HBB
CONECT      CAX    3 CBB  OAI  NAR
CONECT      OAI    1 CAX
CONECT      NAR    3 CAX  OAK  HAR
CONECT      OAK    2 NAR  HAK
CONECT      CAN    4 CBB  NAS HAN1 HAN2
CONECT      NAS    3 CAN  CAV  HAS
CONECT      CAV    3 NAS  OAG  CAZ
CONECT      OAG    1 CAV
CONECT      CAZ    3 CAV  NAP  SAU
CONECT      NAP    2 CAZ  CAL
CONECT      CAL    3 NAP  CAM  HAL
CONECT      CAM    3 CAL  SAU  HAM
CONECT      SAU    2 CAZ  CAM
CONECT      HAQ    1 NAQ
CONECT      HA     1 CA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H      1 N
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAF3    1 CAF
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAR    1 NAR
CONECT      HAK    1 OAK
CONECT      HAS    1 NAS
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    WR2             64
HETNAM     WR2 (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROP
HETNAM   2 WR2 YL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-
HETNAM   3 WR2 YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
FORMUL      WR2    C20 H33 N5 O5 S1

RESIDUE   WRA     42
CONECT      C1     4 N2   N6   CM1  CM2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   NH1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   NH2
CONECT      N6     3 C1   C5   O7
CONECT      O7     2 N6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C17
CONECT      C13    3 C12  C14  CL1
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  CL2
CONECT      C16    3 C15  C17  CL3
CONECT      C17    3 C12  C16  H17
CONECT      CM1    4 C1   H11  H12  H13
CONECT      CM2    4 C1   H21  H22  H23
CONECT      NH1    3 C3  HH11 HH12
CONECT      NH2    3 C5  HH21 HH22
CONECT      CL1    1 C13
CONECT      CL2    1 C15
CONECT      CL3    1 C16
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H11    1 CM1
CONECT      H12    1 CM1
CONECT      H13    1 CM1
CONECT      H21    1 CM2
CONECT      H22    1 CM2
CONECT      H23    1 CM2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    WRA             42
HETSYN     WRA 4,6-DIAMINO-1,2-DIHYDRO-2,2-DIMETHYL-1-[(2,4,5-TRICHLOR
HETSYN   2 WRA OPHENOXY)PROPYLOXY]-1,3,5-TRIAZINE
HETNAM     WRA 6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-
HETNAM   2 WRA DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      WRA    C14 H18 Cl3 N5 O2

RESIDUE   WRB     42
CONECT      C1     4 N2   N6   CM1  CM2
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   N4   NH1
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   NH2
CONECT      N6     3 C1   C5   O7
CONECT      O7     2 N6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   O11 H101 H102
CONECT      O11    2 C10  C12
CONECT      C12    3 O11  C13  C15
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C17 H141
CONECT      C15    3 C12  C16 H151
CONECT      C16    3 C15  C17 H161
CONECT      C17    3 C14  C16  BR
CONECT      CM1    4 C1  HM11 HM12 HM13
CONECT      CM2    4 C1  HM21 HM22 HM23
CONECT      NH1    3 C3  HN11 HN12
CONECT      NH2    3 C5  HN21 HN22
CONECT      BR     1 C17
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H151    1 C15
CONECT     H161    1 C16
CONECT     HM11    1 CM1
CONECT     HM12    1 CM1
CONECT     HM13    1 CM1
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    WRB             42
HETSYN     WRB BROMO-WR99210
HETNAM     WRB 1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDR
HETNAM   2 WRB O-[1,3,5]TRIAZINE-2,4-DIAMINE
FORMUL      WRB    C14 H20 Br1 N5 O2

RESIDUE   WRG     61
CONECT      CAW    3 OAE  CAB  N
CONECT      OAE    1 CAW
CONECT      CAB    4 CAW  HAB HABA HABB
CONECT      CAA    4 NAS  HAA HAAA HAAB
CONECT      NH1    2 CZ  HNH1
CONECT      OAG    1 CAZ
CONECT      O      1 C
CONECT      CG     4 CD   CB   HG   HGA
CONECT      CD     4 CG   NE   HD   HDA
CONECT      CB     4 CG   CA   HB   HBA
CONECT      NAS    3 CAA  CAZ HNAS
CONECT      NE     3 CD   CZ   HNE
CONECT      NH2    3 CZ   CAZ HNH2
CONECT      N      3 CAW  CA   HN
CONECT      CZ     3 NH1  NE   NH2
CONECT      CAZ    3 OAG  NAS  NH2
CONECT      C      3 O    CA   NBE
CONECT      CA     4 CB   N    C    HA
CONECT      CAC    4 NBE  HAC HACA HACB
CONECT      NBE    3 C    CAC  CBD
CONECT      CBD    4 NBE  CAY  CAR  HBD
CONECT      CAY    3 CBD  OAF  OAI
CONECT      OAF    1 CAY
CONECT      CAR    4 CBD  CBB  HAR HARA
CONECT      CBB    3 CAR  CAN  CAM
CONECT      CAN    3 CBB  CAL  HAN
CONECT      CAL    3 CAN  CAJ  HAL
CONECT      CAJ    3 CAL  CAK  HAJ
CONECT      CAK    3 CAJ  CAM  HAK
CONECT      CAM    3 CBB  CAK  HAM
CONECT      OAI    2 CAY  HOA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNH1    1 NH1
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HNAS    1 NAS
CONECT      HNE    1 NE
CONECT     HNH2    1 NH2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HBD    1 CBD
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAM    1 CAM
CONECT      HOA    1 OAI
END   
HET    WRG             61
HETNAM     WRG (2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbam
HETNAM   2 WRG imidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propano
HETNAM   3 WRG ic acid
FORMUL      WRG    C20 H30 N6 O5

RESIDUE   WRO     34
CONECT      OAA    1 CAP
CONECT      CAP    3 OAA  OAD  CAS
CONECT      OAD    2 CAP  H1
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H12
CONECT      CAU    3 NAN  OAB  NAO
CONECT      OAB    1 CAU
CONECT      NAO    3 CAU  CAV  H2
CONECT      CAV    3 NAO  OAC  CAT
CONECT      OAC    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAQ  H6   H7
CONECT      CAQ    3 CAL  CAK  CAI
CONECT      CAK    3 CAQ  CAR  H8
CONECT      CAR    3 CAK  CAW  CAJ
CONECT      CAW    4 CAR  FAF  FAG  FAE
CONECT      FAF    1 CAW
CONECT      FAG    1 CAW
CONECT      FAE    1 CAW
CONECT      CAJ    3 CAR  CAH  H9
CONECT      CAH    3 CAJ  CAI  H10
CONECT      CAI    3 CAQ  CAH  H11
CONECT      H1     1 OAD
CONECT      H2     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 CAH
CONECT      H11    1 CAI
CONECT      H12    1 NAN
END   
HET    WRO             34
HETNAM     WRO 2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,
HETNAM   2 WRO 6-tetrahydropyrimidine-4-carboxylic acid
FORMUL      WRO    C14 H11 F3 N2 O4

RESIDUE   WRP     44
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    CB   N    H2
CONECT      CB     4 CA   CG   OB   H3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   NE1  H4
CONECT      NE1    3 CD1  C1   CE2
CONECT      C1     4 NE1  C3   C4   C2
CONECT      C3     4 C1   H5   H6   H7
CONECT      C4     4 C1   C5   O6   H8
CONECT      C5     4 C4   H9   H10  H11
CONECT      O6     2 C4   H12
CONECT      C2     4 C1   H13  H14  H15
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  H16
CONECT      CH2    3 CZ2  CZ3  H17
CONECT      CZ3    3 CH2  CE3  H18
CONECT      CE3    3 CZ3  CD2  H19
CONECT      CD2    3 CG   CE2  CE3
CONECT      OB     2 CB   H20
CONECT      N      3 CA   H21  H22
CONECT      OXT    2 C    H1
CONECT      H2     1 CA
CONECT      H3     1 CB
CONECT      H4     1 CD1
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C3
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C5
CONECT      H12    1 O6
CONECT      H13    1 C2
CONECT      H14    1 C2
CONECT      H15    1 C2
CONECT      H16    1 CZ2
CONECT      H17    1 CH2
CONECT      H18    1 CZ3
CONECT      H19    1 CE3
CONECT      H20    1 OB
CONECT      H21    1 N
CONECT      H22    1 N
CONECT      H1     1 OXT
END   
HET    WRP             44
HETNAM     WRP (betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-
HETNAM   2 WRP yl]-L-tryptophan
FORMUL      WRP    C16 H22 N2 O4

RESIDUE   WRR     41
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O3   HC4
CONECT      C5     4 C4   HC1  HA2  HC3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 HC01
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10 HC21
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16 HC51
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18 HC71
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     2 C4   HO3
CONECT      O4     2 C14  HO4
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HC1    1 C5
CONECT      HA2    1 C5
CONECT      HC3    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    WRR             41
HETSYN     WRR WARFARIN R-(+)
HETNAM     WRR 4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME
HETNAM   2 WRR N-2-ONE
FORMUL      WRR    C19 H18 O4

RESIDUE   WRS     41
CONECT      C1     3 C14  C15  C19
CONECT      C2     4 C3   C6   C13  HC2
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C4     4 C3   C5   O3   HC4
CONECT      C5     4 C4   HC1  HA2  HC3
CONECT      C6     3 C2   C7   C12
CONECT      C7     3 C6   C8   HC7
CONECT      C8     3 C7   C9   HC8
CONECT      C9     3 C8   C10  HC9
CONECT      C10    3 C9   C12 HC01
CONECT      C11    3 C13  O1   O2
CONECT      C12    3 C6   C10 HC21
CONECT      C13    3 C2   C11  C14
CONECT      C14    3 C1   C13  O4
CONECT      C15    3 C1   C16 HC51
CONECT      C16    3 C15  C17 HC61
CONECT      C17    3 C16  C18 HC71
CONECT      C18    3 C17  C19 HC81
CONECT      C19    3 C1   C18  O1
CONECT      O1     2 C11  C19
CONECT      O2     1 C11
CONECT      O3     2 C4   HO3
CONECT      O4     2 C14  HO4
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT      HC4    1 C4
CONECT      HC1    1 C5
CONECT      HA2    1 C5
CONECT      HC3    1 C5
CONECT      HC7    1 C7
CONECT      HC8    1 C8
CONECT      HC9    1 C9
CONECT     HC01    1 C10
CONECT     HC21    1 C12
CONECT     HC51    1 C15
CONECT     HC61    1 C16
CONECT     HC71    1 C17
CONECT     HC81    1 C18
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    WRS             41
HETSYN     WRS WARFARIN S-(-)
HETNAM     WRS 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROME
HETNAM   2 WRS N-2-ONE
FORMUL      WRS    C19 H18 O4

RESIDUE   WS1     66
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H5
CONECT      O2'    2 C2'  H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C5'    4 C4'  N11  H10  H11
CONECT      N11    3 C5'  C12  H12
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    4 C18  O21  H16  H17
CONECT      O21    2 C20  C22
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 O2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 N11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      C22    4 O21  C23  O27  H18
CONECT      C23    4 C22  C24  O32  H19
CONECT      C24    4 C23  C25  O31  H20
CONECT      C25    4 C24  C26  O30  H21
CONECT      C26    4 C25  O27  C28  H22
CONECT      O27    2 C22  C26
CONECT      C28    4 C26  O29  H23  H24
CONECT      O29    2 C28  H25
CONECT      O30    2 C25  H26
CONECT      O31    2 C24  H27
CONECT      O32    2 C23  H28
CONECT      H18    1 C22
CONECT      H19    1 C23
CONECT      H20    1 C24
CONECT      H21    1 C25
CONECT      H22    1 C26
CONECT      H23    1 C28
CONECT      H24    1 C28
CONECT      H25    1 O29
CONECT      H26    1 O30
CONECT      H27    1 O31
CONECT      H28    1 O32
END   
HET    WS1             66
HETNAM     WS1 6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridin
HETNAM   2 WS1 e-5'-yl)picolinamide
FORMUL      WS1    C22 H28 N4 O12

RESIDUE   WS2     66
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C1'
CONECT      C1'    4 N1   O4'  C2'  H4
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1'  O2'  C3'  H5
CONECT      O2'    2 C2'  H6
CONECT      C3'    4 C2'  O3'  C4'  H7
CONECT      O3'    2 C3'  H8
CONECT      C4'    4 O4'  C3'  C5'  H9
CONECT      C5'    4 C4'  N11  H10  H11
CONECT      N11    3 C5'  C12  H12
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    4 C18  O1'  H16  H17
CONECT      O1'    2 C20  C11
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C1'
CONECT      H5     1 C2'
CONECT      H6     1 O2'
CONECT      H7     1 C3'
CONECT      H8     1 O3'
CONECT      H9     1 C4'
CONECT      H10    1 C5'
CONECT      H11    1 C5'
CONECT      H12    1 N11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      C11    4 O1'  C22  O66  H18
CONECT      C22    4 C11  C33  H19  O73
CONECT      C33    4 C22  C44  H21  O72
CONECT      C44    4 C33  C55  H23  O71
CONECT      C55    4 C44  O66  H25  C77
CONECT      O66    2 C11  C55
CONECT      H18    1 C11
CONECT      H19    1 C22
CONECT      H21    1 C33
CONECT      H23    1 C44
CONECT      H25    1 C55
CONECT      C77    4 C55  O70  H26  H27
CONECT      O70    2 C77  H28
CONECT      H26    1 C77
CONECT      H27    1 C77
CONECT      H28    1 O70
CONECT      O71    2 C44  H20
CONECT      O72    2 C33  H22
CONECT      O73    2 C22  H24
CONECT      H20    1 O71
CONECT      H22    1 O72
CONECT      H24    1 O73
END   
HET    WS2             66
HETNAM     WS2 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxylurid
HETNAM   2 WS2 ine-5'-yl)picolinamide
FORMUL      WS2    C22 H28 N4 O12

RESIDUE   WS3     66
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H1
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C5   N1   H3
CONECT      N1     3 C2   C6   C11
CONECT      C11    4 N1   O44  C22  H4
CONECT      O44    2 C11  C44
CONECT      C22    4 C11  O22  C33  H5
CONECT      O22    2 C22  H6
CONECT      C33    4 C22  O33  C44  H7
CONECT      O33    2 C33  H8
CONECT      C44    4 O44  C33  C55  H9
CONECT      C55    4 C44  N11  H10  H11
CONECT      N11    3 C55  C12  H12
CONECT      C12    3 N11  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C12  C15  N19
CONECT      C15    3 C14  C16  H13
CONECT      C16    3 C15  C17  H14
CONECT      C17    3 C16  C18  H15
CONECT      C18    3 C17  N19  C20
CONECT      N19    2 C14  C18
CONECT      C20    4 C18  O1'  H16  H17
CONECT      O1'    2 C20  C1'
CONECT      C1'    4 O1'  O5'  C2'  H18
CONECT      O5'    2 C1'  C5'
CONECT      C5'    4 O5'  C6'  C4'  H19
CONECT      C6'    4 C5'  O6'  H20  H21
CONECT      O6'    2 C6'  H22
CONECT      C4'    4 C5'  O4'  C3'  H23
CONECT      O4'    2 C4'  H24
CONECT      C3'    4 C4'  O3'  C2'  H25
CONECT      O3'    2 C3'  H26
CONECT      C2'    4 C1'  C3'  O2'  H27
CONECT      O2'    2 C2'  H28
CONECT      H1     1 N3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C11
CONECT      H5     1 C22
CONECT      H6     1 O22
CONECT      H7     1 C33
CONECT      H8     1 O33
CONECT      H9     1 C44
CONECT      H10    1 C55
CONECT      H11    1 C55
CONECT      H12    1 N11
CONECT      H13    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C17
CONECT      H16    1 C20
CONECT      H17    1 C20
CONECT      H18    1 C1'
CONECT      H19    1 C5'
CONECT      H20    1 C6'
CONECT      H21    1 C6'
CONECT      H22    1 O6'
CONECT      H23    1 C4'
CONECT      H24    1 O4'
CONECT      H25    1 C3'
CONECT      H26    1 O3'
CONECT      H27    1 C2'
CONECT      H28    1 O2'
END   
HET    WS3             66
HETNAM     WS3 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]p
HETNAM   2 WS3 yridin-2-yl}carbonyl)amino]uridine
FORMUL      WS3    C22 H28 N4 O12

RESIDUE   WSA     61
CONECT      CD2    3 CE3  CE2  CG
CONECT      CE3    3 CD2  CZ3  HE3
CONECT      CZ3    3 CE3  CH2  HZ3
CONECT      CH2    3 CZ3  CZ2  HH2
CONECT      CZ2    3 CH2  CE2  HZ2
CONECT      CE2    3 CD2  CZ2  N11
CONECT      N11    3 CE2  CD1 HN11
CONECT      CD1    3 N11  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   NH3  C    HA
CONECT      NH3    3 CA  HH31 HH32
CONECT      C      3 CA   O    NS
CONECT      O      1 C
CONECT      NS     3 C    S    HNS
CONECT      S      4 NS   O1S  O2S  O5'
CONECT      O1S    1 S
CONECT      O2S    1 S
CONECT      O5'    2 S    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HE3    1 CE3
CONECT      HZ3    1 CZ3
CONECT      HH2    1 CH2
CONECT      HZ2    1 CZ2
CONECT     HN11    1 N11
CONECT      HD1    1 CD1
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT     HH31    1 NH3
CONECT     HH32    1 NH3
CONECT      HNS    1 NS
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    WSA             61
HETNAM     WSA 5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
FORMUL      WSA    C21 H24 N8 O7 S1

RESIDUE   WSH     53
CONECT      C17    3 C18  C16  H17
CONECT      C10    3 C11  C9   H10
CONECT      C18    3 C17  C19  H18
CONECT      C16    3 C17  C15  H16
CONECT      C22    3 C23  C21  H22
CONECT      C11    3 C10  C12  H11
CONECT      C9     3 C10  C8   H9
CONECT      C23    3 C22  C24  H23
CONECT      C19    3 C18  C14  H19
CONECT      C15    3 C16  C14  H15
CONECT      C21    3 C22  C20  H21
CONECT      C12    3 C11  C7   H12
CONECT      C8     3 C9   C7   H8
CONECT      C24    3 C23  C25  H24
CONECT      C14    3 C19  C15  C13
CONECT      C20    3 C21  C25  C13
CONECT      C7     3 C12  C8   C6
CONECT      C25    3 C24  C20  N5
CONECT      C3     3 C4   N2   N5
CONECT      C2     3 C1   N1   N5
CONECT      C13    3 C14  C20  N4
CONECT      C5     3 N3   O1   O2
CONECT      C4     4 C3   N4   N3   H4
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C6     4 C7   O2  H61C H62C
CONECT      N2     2 C3   N1
CONECT      N1     2 C2   N2
CONECT      N4     2 C13  C4
CONECT      N5     3 C25  C3   C2
CONECT      N3     3 C5   C4   H3
CONECT      O1     1 C5
CONECT      O2     2 C5   C6
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H21    1 C21
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H24    1 C24
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H4     1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 N3
END   
HET    WSH             53
HETNAM     WSH BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A
HETNAM   2 WSH ][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
FORMUL      WSH    C25 H21 N5 O2

RESIDUE   WSK     40
CONECT      C0     3 C1   C5   BR2
CONECT      N0     3 C3   C7   C12
CONECT      O0     2 C13  H13
CONECT      C1     3 C0   C2   H1
CONECT      N1     3 C14  C15  C16
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 N0   C2   C4
CONECT      C4     3 C3   C5   C6
CONECT      C5     3 C0   C4   H3
CONECT      C6     3 C4   C7   C11
CONECT      C7     3 N0   C6   C8
CONECT      C8     3 C7   C9   H4
CONECT      C9     3 C8   C10  H5
CONECT      C10    3 C9   C11  BR1
CONECT      C11    3 C6   C10  H6
CONECT      C12    4 N0   C13  H8   H9
CONECT      C13    4 O0   C12  C14  H10
CONECT      C14    4 N1   C13  H11  H12
CONECT      C15    4 N1   H17  H18  H19
CONECT      C16    4 N1   H14  H15  H16
CONECT      BR1    1 C10
CONECT      BR2    1 C0
CONECT      H13    1 O0
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C5
CONECT      H4     1 C8
CONECT      H5     1 C9
CONECT      H6     1 C11
CONECT      H8     1 C12
CONECT      H9     1 C12
CONECT      H10    1 C13
CONECT      H11    1 C14
CONECT      H12    1 C14
CONECT      H17    1 C15
CONECT      H18    1 C15
CONECT      H19    1 C15
CONECT      H14    1 C16
CONECT      H15    1 C16
CONECT      H16    1 C16
END   
HET    WSK             40
HETSYN     WSK (S)-WISKOSTATIN
HETNAM     WSK (2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)
HETNAM   2 WSK PROPAN-2-OL
FORMUL      WSK    C17 H18 Br2 N2 O1

RESIDUE   WST     39
CONECT      C1     3 C2   C7   C13
CONECT      C2     3 C1   O3   C4
CONECT      O3     2 C2   HO3
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   O8
CONECT      O8     2 C7   C9
CONECT      C9     4 O8   C11  C18  H9
CONECT      C11    4 C9   C13  C17  H11
CONECT      C13    4 C1   C11  C15  H13
CONECT      C15    4 C13  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C11  C16 H171 H172
CONECT      C18    3 C9   C19  C24
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  O22  C23
CONECT      O22    2 C21 HO22
CONECT      C23    3 C21  C24  H23
CONECT      C24    3 C18  C23  H24
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    WST             39
HETNAM     WST (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDR
HETNAM   2 WST OCYCLOPENTA[C]CHROMEN-9-OL
FORMUL      WST    C18 H18 O3

RESIDUE   WT4     50
CONECT      C7     3 O1   C8   N1
CONECT      O1     1 C7
CONECT      O2     1 C12
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C12    3 O2   C11  O3
CONECT      C11    4 C12  C10  N2   H11
CONECT      C10    4 C11  C9   H10 H10A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      N2     3 C11  HN2 HN2A
CONECT      O3     2 C12  HO3
CONECT      N1     3 C7   C4   HN1
CONECT      C4     4 N1   C5   C3   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   S1   H6   H6A
CONECT      S1     2 C6   HS1
CONECT      C3     3 C4   O    N
CONECT      O      1 C3
CONECT      C      4 S    H    HA   HB
CONECT      N      3 C3   C2   HN
CONECT      S      2 C    C1
CONECT      C1     4 S    C2   H1   H1A
CONECT      C2     4 N    C1   C13  H2
CONECT      O4     2 C13  HO4
CONECT      O5     1 C13
CONECT      C13    3 C2   O4   O5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO3    1 O3
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HS1    1 S1
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
END   
HET    WT4             50
HETNAM     WT4 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-met
HETNAM   2 WT4 hyl-D-cysteine
FORMUL      WT4    C14 H25 N3 O6 S2

RESIDUE   WTC     40
CONECT      C1     3 C2   C5   C6
CONECT      C2     3 C1   N3   N9
CONECT      N3     3 C2   N4   C10
CONECT      N4     2 N3   C5
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 C1   N7   O15
CONECT      N7     3 C6   C8   HN7
CONECT      C8     3 N7   N9   C16
CONECT      N9     2 C2   C8
CONECT      C10    4 N3   C11  C14  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C10  C13  H14 H14A
CONECT      O15    1 C6
CONECT      C16    4 C8   C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      H5     1 C5
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    WTC             40
HETNAM     WTC 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]py
HETNAM   2 WTC rimidin-4-one
FORMUL      WTC    C17 H18 N4 O1

RESIDUE   WTI     40
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C25
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C24
CONECT      C08    3 C07  C09  C22
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  C20
CONECT      C11    3 C10  S12  C19
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  C14  H13
CONECT      C14    3 C13  O15  C19
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 C11  C14  O18
CONECT      C20    3 C10  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C08  N21  N23
CONECT      N23    3 C22 H231 H232
CONECT      C24    3 C07  C25  H24
CONECT      C25    3 C04  C24  H25
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H05    1 C05
CONECT      H25    1 C25
CONECT      H06    1 C06
CONECT      H24    1 C24
CONECT      H09    1 C09
CONECT      H20    1 C20
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    WTI             40
HETNAM     WTI 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)
HETNAM   2 WTI PYRIDIN-3-YL]BENZAMIDE
FORMUL      WTI    C18 H15 N3 O3 S1

RESIDUE   WTJ     44
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C04
CONECT      C03    4 N02 H031 H032 H033
CONECT      C04    4 N02  C05 H041 H042
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  H06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C07  C10  C23
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C21
CONECT      C12    3 C11  S13  C20
CONECT      S13    2 C12  C14
CONECT      C14    3 S13  C15  H14
CONECT      C15    3 C14  O16  C20
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    3 C12  C15  O19
CONECT      C21    3 C11  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 C09  N22  N24
CONECT      N24    3 C23 H241 H242
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H033    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT      H06    1 N06
CONECT      H10    1 C10
CONECT      H21    1 C21
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 N24
CONECT     H242    1 N24
END   
HET    WTJ             44
HETNAM     WTJ 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-
HETNAM   2 WTJ [2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
FORMUL      WTJ    C16 H20 N4 O3 S1

RESIDUE   WTZ     19
CONECT      CA1    3 OA1  CA2  OA2
CONECT      OA1    1 CA1
CONECT      CA2    4 CA1  C3   OA3  CA3
CONECT      OA2    2 CA1  HA2
CONECT      C3     4 CA2  CA5  OA4  H3
CONECT      OA3    2 CA2  HA3
CONECT      CA5    4 C3  HA51 HA52 HA53
CONECT      OA4    2 C3   HA4
CONECT      CA3    4 CA2 HA31 HA32 HA33
CONECT      HA4    1 OA4
CONECT      H3     1 C3
CONECT     HA51    1 CA5
CONECT     HA52    1 CA5
CONECT     HA53    1 CA5
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HA33    1 CA3
CONECT      HA3    1 OA3
CONECT      HA2    1 OA2
END   
HET    WTZ             19
HETNAM     WTZ (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
FORMUL      WTZ    C5 H10 O4

RESIDUE   WUB     29
CONECT      O01    2 C02  H1
CONECT      C02    3 O01  O03  C04
CONECT      O03    1 C02
CONECT      C04    4 C02  C05  C17 H041
CONECT      C05    4 C04  C06 H052 H051
CONECT      C06    3 C05  C07 H061
CONECT      C07    3 C06  C08 H071
CONECT      C08    3 C07  N09  C17
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  C11  C15
CONECT      C11    3 C10  C12 H111
CONECT      C12    3 C11  C13 H121
CONECT      C13    3 C12  C14 H131
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C10  C14  N16
CONECT      N16    3 C15  C17 H161
CONECT      C17    4 C04  C08  N16 H171
CONECT      H1     1 O01
CONECT     H041    1 C04
CONECT     H052    1 C05
CONECT     H051    1 C05
CONECT     H061    1 C06
CONECT     H071    1 C07
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H141    1 C14
CONECT     H161    1 N16
CONECT     H171    1 C17
END   
HET    WUB             29
HETNAM     WUB (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic a
HETNAM   2 WUB cid
FORMUL      WUB    C13 H12 N2 O2

RESIDUE   WUL     36
CONECT      C14    4 O3   C13  C15  H14
CONECT      N3     3 C12  C5   C15
CONECT      O3     2 C14  H3
CONECT      C13    4 C14  C12 H131 H132
CONECT      N1     2 C3   C2
CONECT      O1     1 C4
CONECT      C12    4 N3   C13 H121 H122
CONECT      N2     3 C3   C4   H2
CONECT      C5     4 N3   C3  H51C H52C
CONECT      C3     3 N1   N2   C5
CONECT      C2     3 N1   C7   C1
CONECT      C7     3 C2   C11  C6
CONECT      BR1    1 C10
CONECT      C11    3 C7   C10  H11
CONECT      C10    3 BR1  C11  C9
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C6   H8
CONECT      O2     2 C6   C1
CONECT      C6     3 C7   C8   O2
CONECT      C1     3 C2   O2   C4
CONECT      C4     3 O1   N2   C1
CONECT      C15    4 C14  N3  H151 H152
CONECT      H3     1 O3
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H2     1 N2
CONECT      H11    1 C11
CONECT      H9     1 C9
CONECT      H8     1 C8
END   
HET    WUL             36
HETSYN     WUL (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
HETNAM     WUL 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3
HETNAM   2 WUL H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
FORMUL      WUL    C15 H14 Br1 N3 O3

RESIDUE   WUN     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAU
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAN    3 CAP  CBD  HAN
CONECT      CAO    3 CAQ  CBD  HAO
CONECT      CAP    3 CAN  CBE  HAP
CONECT      CAQ    3 CAO  CBE  HAQ
CONECT      CAU    4 O4   CBE  HAU HAUA
CONECT      CBD    3 CAN  CAO  CLA
CONECT      CBE    3 CAP  CAQ  CAU
CONECT      CLA    1 CBD
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      H7     1 O1
END   
HET    WUN             38
HETNAM     WUN (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6
HETNAM   2 WUN -(hydroxymethyl)oxane-2,4-diol
FORMUL      WUN    C13 H18 Cl1 N1 O5

RESIDUE   WV7     27
CONECT      OAA    1 CAL
CONECT      OAB    2 CAM HOAB
CONECT      FAC    1 CAQ
CONECT      FAD    1 CAQ
CONECT      FAE    1 CAQ
CONECT      CAF    3 CAG  CAM  HAF
CONECT      CAG    3 CAF  CAN  HAG
CONECT      CAH    3 CAM  CAO  HAH
CONECT      CAI    4 CAJ  CAO  HAI HAIA
CONECT      CAJ    4 CAI  NAP  HAJ HAJA
CONECT      CAK    4 CAN  NAP  HAK HAKA
CONECT      CAL    3 OAA  NAP  CAQ
CONECT      CAM    3 OAB  CAF  CAH
CONECT      CAN    3 CAG  CAK  CAO
CONECT      CAO    3 CAH  CAI  CAN
CONECT      NAP    3 CAJ  CAK  CAL
CONECT      CAQ    4 FAC  FAD  FAE  CAL
CONECT     HOAB    1 OAB
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    WV7             27
HETNAM     WV7 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
FORMUL      WV7    C11 H10 F3 N1 O2

RESIDUE   WVI     21
CONECT      C1     4 C6  H11C H12C H13C
CONECT      N3     3 C4  H31N H32N
CONECT      C4     3 N3   C5   N
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   N7
CONECT      N7     2 C6   N
CONECT      C9     3 C10  C13  H9
CONECT      C10    3 C5   C9   S11
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  H12
CONECT      N      3 C4   N7   H
CONECT      C13    3 C9   C12  H13
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT      H      1 N
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H12    1 C12
END   
HET    WVI             21
HETNAM     WVI 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
FORMUL      WVI    C8 H9 N3 S1

RESIDUE   WVL     26
CONECT      C      3 CA   O    OXT
CONECT      CA     4 C    CB   N    H1
CONECT      O      1 C
CONECT      CB     4 CA   CG2  CG1  H2
CONECT      CG2    4 CB   H3   H4   H5
CONECT      CG1    3 CB   CD   H6
CONECT      CD     3 CG1  CE1  CE2
CONECT      CE1    4 CD   H7   H8   H9
CONECT      CE2    4 CD   H10  H11  H12
CONECT      N      3 CA   H13  H14
CONECT      OXT    2 C    H16
CONECT      H1     1 CA
CONECT      H2     1 CB
CONECT      H3     1 CG2
CONECT      H4     1 CG2
CONECT      H5     1 CG2
CONECT      H6     1 CG1
CONECT      H7     1 CE1
CONECT      H8     1 CE1
CONECT      H9     1 CE1
CONECT      H10    1 CE2
CONECT      H11    1 CE2
CONECT      H12    1 CE2
CONECT      H13    1 N
CONECT      H14    1 N
CONECT      H16    1 OXT
END   
HET    WVL             26
HETNAM     WVL (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
FORMUL      WVL    C8 H15 N1 O2

RESIDUE   WW2     25
CONECT      C1     4 C2   C6   H1   H1A
CONECT      F1     1 P1
CONECT      O1     1 P1
CONECT      P1     4 F1   O1   O2   C7
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 P1   C6
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   O2   C5   H6
CONECT      C7     4 P1   H7   H7A  H7B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
END   
HET    WW2             25
HETSYN     WW2 Cyclosarin
HETNAM     WW2 cyclohexyl (S)-methylphosphonofluoridoate
FORMUL      WW2    C7 H14 F1 O2 P1

RESIDUE   WW7     43
CONECT      S1     4 O1   O2   N1   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N1     3 S1   C11  HN1
CONECT      C4     3 C3   C10  H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 S1   C2   C9
CONECT      C9     3 C1   C10  C8
CONECT      C10    3 C4   C9   C5
CONECT      CL1    1 C5
CONECT      C5     3 C10  CL1  C6
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C9   C7   H8
CONECT      C11    4 N1   C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C14    4 C13  C15 H141 H142
CONECT      C13    4 C12  C14 H131 H132
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N2  H161 H162
CONECT      N2     3 C16 HN21 HN22
CONECT      HN1    1 N1
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    WW7             43
HETNAM     WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
FORMUL      WW7    C16 H21 Cl1 N2 O2 S1

RESIDUE   WW8     82
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   CL3  C4
CONECT      CL3    1 C2
CONECT      C4     3 C2   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C25
CONECT      C7     3 C1   C6   N8
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   C10  C25
CONECT      C10    3 C9   O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  C24
CONECT      C13    4 N12  C14  H13 H13A
CONECT      C14    4 C13  N15  C23  H14
CONECT      N15    3 C14  C16  C22
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  N19  H18 H18A
CONECT      N19    3 C18  C20  C21
CONECT      C20    4 N19  H20 H20A H20B
CONECT      C21    4 N19  H21 H21A H21B
CONECT      C22    4 N15  H22 H22A H22B
CONECT      C23    4 C14  C24  H23 H23A
CONECT      C24    4 N12  C23  H24 H24A
CONECT      C25    3 C6   C9   C26
CONECT      C26    3 C25  C27  N36
CONECT      C27    3 C26  C28  N34
CONECT      C28    3 C27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      N34    2 C27  C35
CONECT      C35    3 N34  N36  H35
CONECT      N36    3 C26  C35  C37
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    3 C37  C39  C44
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40 CL42  C43
CONECT     CL42    1 C41
CONECT      C43    3 C41  C44  H43
CONECT      C44    3 C38  C43  H44
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H43    1 C43
CONECT      H44    1 C44
END   
HET    WW8             82
HETNAM     WW8 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-
HETNAM   2 WW8 imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-
HETNAM   3 WW8 N,N',N'-trimethylpropane-1,3-diamine
FORMUL      WW8    C35 H38 Cl2 N6 O1

RESIDUE   WWF     61
CONECT      O1B    2 PB   H1B
CONECT      PB     4 O1B  O2B  O3B  O3A
CONECT      O2B    2 PB   H2B
CONECT      O3B    1 PB
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5G
CONECT      O1A    2 PA   H1A
CONECT      O2A    1 PA
CONECT      O5G    2 PA   C5B
CONECT      C5B    4 O5G  C5A H5B1 H5B2
CONECT      C5A    4 C5B  C5  H5A1 H5A2
CONECT      C5     3 C5A  C4   S1
CONECT      C4     3 C5   C4A  N3
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      S1     2 C5   C2
CONECT      C2     3 S1   C8   N3
CONECT      C8     4 C2   O9   C9   H8
CONECT      O9     2 C8   H9
CONECT      C9     4 C8   C10 H9C1 H9C2
CONECT      C10    4 C9   C11  C12  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C12    4 C10 H121 H122 H123
CONECT      N3     3 C4   C2   C35
CONECT      C35    4 N3   C5' H351 H352
CONECT      C5'    3 C35  C6'  C4'
CONECT      C6'    3 C5'  N1'  H6'
CONECT      N1'    2 C6'  C2'
CONECT      C2'    3 N1'  C2A  N3'
CONECT      C2A    4 C2' H2A1 H2A2 H2A3
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 C5'  N3'  N4'
CONECT      N4'    3 C4' H4'1 H4'2
xxCONECT      H1B    1 O1B
xxCONECT      H2B    1 O2B
xxCONECT      H1A    1 O1A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      H8     1 C8
CONECT      H9     1 O9
CONECT     H9C1    1 C9
CONECT     H9C2    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H6'    1 C6'
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
END   
HET    WWF             61
HETNAM     WWF C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
FORMUL      WWF    C17 H29 N4 O8 P2 S1 1+

RESIDUE   WWV     42
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C11  C17  C18  H16
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      H16    1 C16
CONECT      HN7    1 N7
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    WWV             42
HETNAM     WWV 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesul
HETNAM   2 WWV fonamide
FORMUL      WWV    C16 H19 N3 O3 S1

RESIDUE   WWZ     33
CONECT      C1     3 S1   C2   C6
CONECT      N1     3 S1   HN1 HN1A
CONECT      O1     1 S1
CONECT      S1     4 C1   N1   O1   O2
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C4   C8   HN7
CONECT      C8     3 N7   O8   N9
CONECT      O8     1 C8
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  F13  C14
CONECT      F13    1 C13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      H11    1 C11
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H12    1 C12
CONECT      H3     1 C3
CONECT      H14    1 C14
CONECT      H5     1 C5
CONECT      H15    1 C15
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN1A    1 N1
END   
HET    WWZ             33
HETNAM     WWZ 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
FORMUL      WWZ    C13 H12 F1 N3 O3 S1

RESIDUE   WXV     52
CONECT      C1     3 C2   C11  H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C4   N7   C12
CONECT      C4     3 C2   C3   C5
CONECT      C5     3 C4   N6   C9
CONECT      N6     2 C5   N7
CONECT      N7     3 C3   N6   C8
CONECT      C8     4 N7  H81C H82C H83C
CONECT      C9     3 C5   O10  N18
CONECT      O10    1 C9
CONECT      C11    3 C1   C12  C16
CONECT      C12    3 C3   C11  N13
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  N15  N17
CONECT      N15    2 C14  C16
CONECT      C16    3 C11  N15  H16
CONECT      N17    3 C14  C19  H17
CONECT      N18    3 C9   C29  H18
CONECT      C19    4 N17  C20  C24  H19
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  N22 H211 H212
CONECT      N22    3 C21  C23  S25
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C19  C23 H241 H242
CONECT      S25    4 N22  C26  O27  O28
CONECT      C26    4 S25 H261 H262 H263
CONECT      O27    1 S25
CONECT      O28    1 S25
CONECT      C29    4 N18 H291 H292 H293
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H18    1 N18
CONECT      H16    1 C16
CONECT      H17    1 N17
CONECT      H19    1 C19
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    WXV             52
HETNAM     WXV N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO
HETNAM   2 WXV }-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
FORMUL      WXV    C18 H23 N7 O3 S1

RESIDUE   WY1     35
CONECT      CAB    4 CAR HAB1 HAB2 HAB3
CONECT      CAR    3 CAB  CAP  CAT
CONECT      CAP    3 CAR  CAA  CAG
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAG    3 CAP  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAT    3 CAR  CAH  NAM
CONECT      NAM    3 CAT  C4   HAM
CONECT      C4     3 NAM  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   CL6  N1
CONECT      CL6    1 C6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   SAN
CONECT      SAN    2 C2   CAJ
CONECT      CAJ    4 SAN  CAO HAJ1 HAJ2
CONECT      CAO    3 CAJ  OAC  OAD
CONECT      OAC    1 CAO
CONECT      OAD    2 CAO  HAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAM    1 NAM
CONECT      H5     1 C5
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAD    1 OAD
END   
HET    WY1             35
HETNAM     WY1 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-Y
HETNAM   2 WY1 L}SULFANYL)ACETIC ACID
FORMUL      WY1    C14 H14 Cl1 N3 O2 S1

RESIDUE   WY2     37
CONECT      S1     2 C2   C61
CONECT      C2     4 S1   C3   H21  H22
CONECT      C3     3 C2   N4   C31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   C61
CONECT      C7     3 C6   O8   O8A
CONECT      O8     1 C7
CONECT      O8A    2 C7   H8A
CONECT      C61    4 S1   C6   C62  H61
CONECT      C62    3 C61  C66  N63
CONECT      C66    3 C62  N65  H66
CONECT      N65    3 C66  C64  C68
CONECT      C64    3 N65  N63  S66
CONECT      N63    2 C62  C64
CONECT      S66    2 C64  C67
CONECT      C67    3 S66  C68  C71
CONECT      C68    3 N65  C67  C69
CONECT      C69    4 C68  C70 H691 H692
CONECT      C70    4 C69  C71 H701 H702
CONECT      C71    4 C67  C70 H711 H712
CONECT      C31    3 C3   O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  H33
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H8A    1 O8A
CONECT      H61    1 C61
CONECT      H66    1 C66
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT     H711    1 C71
CONECT     H712    1 C71
CONECT      H33    1 O33
END   
HET    WY2             37
HETNAM     WY2 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL
HETNAM   2 WY2 ]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
FORMUL      WY2    C15 H13 N3 O4 S2

RESIDUE   WY4     34
CONECT      S1     2 C2   C61
CONECT      C2     4 S1   C3  HC21 HC22
CONECT      C3     3 C2   N4   C31
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   HC5
CONECT      C6     3 C5   C7   C61
CONECT      C7     3 C6   O8   HC7
CONECT      O8     1 C7
CONECT      C31    3 C3   O32  O33
CONECT      O32    1 C31
CONECT      O33    2 C31  HO1
CONECT      C61    4 S1   C6   C62  H61
CONECT      C62    3 C61  N63  C66
CONECT      N63    2 C62  C64
CONECT      C64    3 N63  N65  C67
CONECT      N65    3 C64  C66  C70
CONECT      C66    3 C62  N65  H66
CONECT      C67    4 C64  O68 H671 H672
CONECT      O68    2 C67  C69
CONECT      C69    4 O68  C70 H691 H692
CONECT      C70    4 N65  C69 H701 H702
CONECT     HC21    1 C2
CONECT     HC22    1 C2
CONECT      HC5    1 C5
CONECT      HC7    1 C7
CONECT      H61    1 C61
CONECT      H66    1 C66
CONECT     H671    1 C67
CONECT     H672    1 C67
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H701    1 C70
CONECT     H702    1 C70
CONECT      HO1    1 O33
END   
HET    WY4             34
HETNAM     WY4 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FOR
HETNAM   2 WY4 MYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
FORMUL      WY4    C13 H13 N3 O4 S1

RESIDUE   WYE     52
CONECT      C1     3 C4   C9   H1
CONECT      N1     2 C4   C13
CONECT      O1     1 C14
CONECT      C2     3 C10  C11  H2
CONECT      N2     3 C5   C13  C21
CONECT      O2     2 C10  C15
CONECT      C3     3 C11  C12  H3
CONECT      N3     3 C9   C17  C18
CONECT      O3     2 C11  HO3
CONECT      C4     3 C1   N1   H4
CONECT      N4     3 C19  C20  C22
CONECT      O4     2 C12  HO4
CONECT      C5     3 N2   C8   H5
CONECT      C6     3 C8   C9   C13
CONECT      C7     3 C10  C12  C14
CONECT      C8     3 C5   C6   C16
CONECT      C9     3 C1   N3   C6
CONECT      C10    3 C2   O2   C7
CONECT      C11    3 C2   C3   O3
CONECT      C12    3 C3   O4   C7
CONECT      C13    3 N1   N2   C6
CONECT      C14    3 O1   C7   C15
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 C8   C15  H16
CONECT      C17    4 N3   C19  H17 H17A
CONECT      C18    4 N3   C20  H18 H18A
CONECT      C19    4 N4   C17  H19 H19A
CONECT      C20    4 N4   C18  H20 H20A
CONECT      C21    4 N2   H21 H21A H21B
CONECT      C22    4 N4   H22 H22A H22B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    WYE             52
HETNAM     WYE (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-
HETNAM   2 WYE yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzof
HETNAM   3 WYE uran-3(2H)-one
FORMUL      WYE    C22 H22 N4 O4

RESIDUE   WYF     46
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      N1     3 C5   C9   C10
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C7
CONECT      N2     3 C11  C12  HN2
CONECT      O2     1 C15
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C14  C21
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C19  HO4
CONECT      C5     3 N1   C4   C6
CONECT      O5     2 C17  HO5
CONECT      C6     3 C5   C7   C8
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C6   C9   C13
CONECT      C9     3 N1   C8   C12
CONECT      C10    4 N1   C11  H10 H10A
CONECT      C11    4 N2   C10  H11 H11A
CONECT      C12    4 N2   C9   H12 H12A
CONECT      C13    3 C8   C14  H13
CONECT      C14    3 O3   C13  C15
CONECT      C15    3 O2   C14  C16
CONECT      C16    3 C15  C17  C21
CONECT      C17    3 O5   C16  C18
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 O4   C18  C20
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 O3   C16  C20
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H18    1 C18
CONECT      H20    1 C20
END   
HET    WYF             46
HETNAM     WYF (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyra
HETNAM   2 WYF zino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-
HETNAM   3 WYF one
FORMUL      WYF    C21 H18 N2 O5

RESIDUE   WYQ     60
CONECT      C16    4 C15  H1   H2   H3
CONECT      C15    4 C16  C17  O6   H4
CONECT      C17    4 C15  H5   H6   H7
CONECT      O6     2 C15  C14
CONECT      C14    3 O6   O5   N5
CONECT      O5     1 C14
CONECT      N5     3 C14  S1   H8
CONECT      S1     4 N5   O4   O3   C8
CONECT      O4     1 S1
CONECT      O3     1 S1
CONECT      C8     3 S1   C7   C9
CONECT      C7     3 C8   C6   H9
CONECT      C9     3 C8   C10  H10
CONECT      C10    3 C9   C11  H11
CONECT      C11    3 C10  O2   C6
CONECT      O2     2 C11  C12
CONECT      C12    4 O2   C13  H12  H13
CONECT      C13    4 C12  H14  H15  H16
CONECT      C6     3 C7   C11  C5
CONECT      C5     3 C6   N4   N3
CONECT      N4     3 C5   C4   H17
CONECT      C4     3 N4   O1   C3
CONECT      O1     1 C4
CONECT      N3     2 C5   C2
CONECT      C2     3 N3   C3   C1
CONECT      C3     3 C4   C2   N2
CONECT      N2     3 C3   C18  N1
CONECT      C18    4 N2   H18  H19  H20
CONECT      N1     2 N2   C1
CONECT      C1     3 C2   N1   C19
CONECT      C19    4 C1   C20  H21  H22
CONECT      C20    4 C19  C21  H23  H24
CONECT      C21    4 C20  H25  H26  H27
CONECT      H1     1 C16
CONECT      H2     1 C16
CONECT      H3     1 C16
CONECT      H4     1 C15
CONECT      H5     1 C17
CONECT      H6     1 C17
CONECT      H7     1 C17
CONECT      H8     1 N5
CONECT      H9     1 C7
CONECT      H10    1 C9
CONECT      H11    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C12
CONECT      H14    1 C13
CONECT      H15    1 C13
CONECT      H16    1 C13
CONECT      H17    1 N4
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C18
CONECT      H21    1 C19
CONECT      H22    1 C19
CONECT      H23    1 C20
CONECT      H24    1 C20
CONECT      H25    1 C21
CONECT      H26    1 C21
CONECT      H27    1 C21
END   
HET    WYQ             60
HETNAM     WYQ propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-d
HETNAM   2 WYQ ihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl
HETNAM   3 WYQ }carbamate
FORMUL      WYQ    C21 H27 N5 O6 S1

RESIDUE   WZ1     48
CONECT      O41    2 C41 HO41
CONECT      C41    4 O41  C51  C31  H41
CONECT      C51    4 C41  C61  O01  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O01    2 C51  C11
CONECT      C11    4 O01  O11  C21  H11
CONECT      O11    2 C11  C71
CONECT      C71    4 O11  H71 H71A H71B
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C41  C21  S12  H31
CONECT      S12    2 C31  C12
CONECT      C12    4 S12  O02  C22  H12
CONECT      O02    2 C12  C52
CONECT      C52    4 O02  C62  C42  H52
CONECT      C62    4 C52  O62  H62 H62A
CONECT      O62    2 C62 HO62
CONECT      C42    4 C52  O42  C32  H42
CONECT      O42    2 C42 HO42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C12  C32  O22  H22
CONECT      O22    2 C22 HO22
CONECT     HO41    1 O41
CONECT      H41    1 C41
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H11    1 C11
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT     H71B    1 C71
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT      H12    1 C12
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT     HO62    1 O62
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
END   
HET    WZ1             48
HETSYN     WZ1 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopy
HETSYN   2 WZ1 ranoside
HETNAM     WZ1 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannop
HETNAM   2 WZ1 yranoside
FORMUL      WZ1    C13 H24 O10 S1

RESIDUE   WZ2     69
CONECT      C51    4 O01  C41  C61  H51
CONECT      O01    2 C51  C11
CONECT      C11    4 O01  O11  C21  H11
CONECT      O11    2 C11  C62
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C51  C31  O41  H41
CONECT      O41    2 C41 HO41
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      C52    4 O02  C42  C62  H52
CONECT      O02    2 C52  C12
CONECT      C12    4 O02  O12  C01  H12
CONECT      O12    2 C12  C22
CONECT      C22    4 O12  H22 H22A H22B
CONECT      C01    4 C12  O22  C32  H01
CONECT      O22    2 C01 HO22
CONECT      C32    4 C01  C42  S13  H32
CONECT      C42    4 C52  C32  O42  H42
CONECT      O42    2 C42 HO42
CONECT      C62    4 O11  C52  H62 H62A
CONECT      C53    4 O03  C43  C63  H53
CONECT      O03    2 C53  C13
CONECT      C13    4 O03  S13  C23  H13
CONECT      S13    2 C32  C13
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C23  O33  C43  H33
CONECT      O33    2 C33 HO33
CONECT      C43    4 C53  C33  O43  H43
CONECT      O43    2 C43 HO43
CONECT      C63    4 C53  O63  H63 H63A
CONECT      O63    2 C63 HO63
CONECT      H51    1 C51
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H52    1 C52
CONECT      H12    1 C12
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H01    1 C01
CONECT     HO22    1 O22
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H53    1 C53
CONECT      H13    1 C13
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HO63    1 O63
END   
HET    WZ2             69
HETSYN     WZ2 Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-manno
HETSYN   2 WZ2 pyranosyl)-(1->6)]-alpha-D-mannopyranoside
HETNAM     WZ2 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyra
HETNAM   2 WZ2 nosyl-(1->6)]-3-thio-alpha-D-mannopyranoside
FORMUL      WZ2    C19 H34 O15 S1

RESIDUE   WZ3     69
CONECT      O21    2 C21 HO21
CONECT      C21    4 O21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  C61  O51  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O51    2 C51  C11
CONECT      C11    4 C21  O51  O11  H11
CONECT      O11    2 C11  C32
CONECT      C32    4 O11  C42  C22  H32
CONECT      C42    4 C32  O42  C52  H42
CONECT      O42    2 C42 HO42
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C12    4 C22  O12  O52  H12
CONECT      O12    2 C12  C72
CONECT      C72    4 O12  H72 H72A H72B
CONECT      O52    2 C12  C52
CONECT      C52    4 C42  O52  C62  H52
CONECT      C62    4 C52  O62  H62 H62A
CONECT      O62    2 C62  C13
CONECT      C13    4 O62  O53  C23  H13
CONECT      O53    2 C13  C53
CONECT      C53    4 O53  C63  C43  H53
CONECT      C63    4 C53  S63  H63 H63A
CONECT      S63    2 C63 HS63
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C13  C33  O23  H23
CONECT      O23    2 C23 HO23
CONECT     HO21    1 O21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H11    1 C11
CONECT      H32    1 C32
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H12    1 C12
CONECT      H72    1 C72
CONECT     H72A    1 C72
CONECT     H72B    1 C72
CONECT      H52    1 C52
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H13    1 C13
CONECT      H53    1 C53
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HS63    1 S63
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
END   
HET    WZ3             69
HETNAM     WZ3 methyl alpha-D-mannopyranosyl-(1->3)-[6-thio-alpha-D-ma
HETNAM   2 WZ3 nnopyranosyl-(1->6)]-beta-D-mannopyranoside
FORMUL      WZ3    C19 H34 O15 S1

RESIDUE   WZ4    117
CONECT      O21    2 C21 HO21
CONECT      C21    4 O21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  C61  O01  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O01    2 C51  C11
CONECT      C11    4 C21  O01  S62  H11
CONECT      S62    2 C11  C62
CONECT      C62    4 S62  C52  H62 H62A
CONECT      C52    4 C62  O02  C42  H52
CONECT      O02    2 C52  C12
CONECT      C42    4 C52  O42  C32  H42
CONECT      O42    2 C42 HO42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C12    4 O02  C22  O63  H12
CONECT      O63    2 C12  C63
CONECT      C63    4 O63  C53  H63 H63A
CONECT      C53    4 C63  C43  O53  H53
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      O53    2 C53  C13
CONECT      C13    4 O53  O13  C23  H13
CONECT      O13    2 C13  C73
CONECT      C73    4 O13  H73 H73A H73B
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C43  C23  O14  H33
CONECT      O14    2 C33  C14
CONECT      C14    4 O14  O04  C24  H14
CONECT      O04    2 C14  C54
CONECT      C54    4 O04  C64  C44  H54
CONECT      C64    4 C54  O64  H64 H64A
CONECT      O64    2 C64 HO64
CONECT      C44    4 C54  O44  C34  H44
CONECT      O44    2 C44 HO44
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34 HO34
CONECT      C24    4 C14  C34  O15  H24
CONECT      O15    2 C24  C15
CONECT      C15    4 O15  O55  C25  H15
CONECT      O55    2 C15  C55
CONECT      C55    4 O55  C65  C45  H55
CONECT      C65    4 C55  O65  H65 H65A
CONECT      O65    2 C65 HO65
CONECT      C45    4 C55  O45  C35  H45
CONECT      O45    2 C45 HO45
CONECT      C35    4 C45  O35  C25  H35
CONECT      O35    2 C35 HO35
CONECT      C25    4 C15  C35  N25  H25
CONECT      N25    3 C25  C75 HN25
CONECT      C75    3 N25  O75  C85
CONECT      O75    1 C75
CONECT      C85    4 C75  H85 H85A H85B
CONECT     HO21    1 O21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H11    1 C11
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H12    1 C12
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H13    1 C13
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT     H73B    1 C73
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT      H14    1 C14
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HO64    1 O64
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT      H55    1 C55
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT     HO65    1 O65
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H25    1 C25
CONECT     HN25    1 N25
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
END   
HET    WZ4            117
HETSYN     WZ4 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2
HETSYN   2 WZ4 )-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL
HETSYN   3 WZ4 -(1->6)-6-THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MA
HETSYN   4 WZ4 NNOPYRANOSIDE
HETNAM     WZ4 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1
HETNAM   2 WZ4 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano
HETNAM   3 WZ4 syl-(1->6)-6-thio-alpha-D-mannopyranosyl-(1->6)]-beta-D
HETNAM   4 WZ4 -mannopyranoside
FORMUL      WZ4    C33 H57 N1 O25 S1

RESIDUE   WZ5    117
CONECT      O21    2 C21 HO21
CONECT      C21    4 O21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  C61  O01  H51
CONECT      C61    4 C51  O61  H61 H61A
CONECT      O61    2 C61 HO61
CONECT      O01    2 C51  C11
CONECT      C11    4 C21  O01  O62  H11
CONECT      O62    2 C11  C62
CONECT      C62    4 O62  C52  H62 H62A
CONECT      C52    4 C62  O02  C42  H52
CONECT      O02    2 C52  C12
CONECT      C42    4 C52  O42  C32  H42
CONECT      O42    2 C42 HO42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C12    4 O02  C22  O63  H12
CONECT      O63    2 C12  C63
CONECT      C63    4 O63  C53  H63 H63A
CONECT      C53    4 C63  C43  O53  H53
CONECT      C43    4 C53  O43  C33  H43
CONECT      O43    2 C43 HO43
CONECT      O53    2 C53  C13
CONECT      C13    4 O53  O13  C23  H13
CONECT      O13    2 C13  C73
CONECT      C73    4 O13  H73 H73A H73B
CONECT      C23    4 C13  O23  C33  H23
CONECT      O23    2 C23 HO23
CONECT      C33    4 C43  C23  O14  H33
CONECT      O14    2 C33  C14
CONECT      C14    4 O14  O04  C24  H14
CONECT      O04    2 C14  C54
CONECT      C54    4 O04  C64  C44  H54
CONECT      C64    4 C54  O64  H64 H64A
CONECT      O64    2 C64 HO64
CONECT      C44    4 C54  O44  C34  H44
CONECT      O44    2 C44 HO44
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34 HO34
CONECT      C24    4 C14  C34  O15  H24
CONECT      O15    2 C24  C15
CONECT      C15    4 O15  O55  C25  H15
CONECT      O55    2 C15  C55
CONECT      C55    4 O55  C65  C45  H55
CONECT      C65    4 C55  O65  H65 H65A
CONECT      O65    2 C65 HO65
CONECT      C45    4 C55  O45  C35  H45
CONECT      O45    2 C45 HO45
CONECT      C35    4 C45  O35  C25  H35
CONECT      O35    2 C35 HO35
CONECT      C25    4 C15  C35  N25  H25
CONECT      N25    3 C25  C75 HN25
CONECT      C75    3 N25  C85  O75
CONECT      C85    4 C75  H85 H85A H85B
CONECT      O75    1 C75
CONECT     HO21    1 O21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT     HO61    1 O61
CONECT      H11    1 C11
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H52    1 C52
CONECT      H42    1 C42
CONECT     HO42    1 O42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H12    1 C12
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H53    1 C53
CONECT      H43    1 C43
CONECT     HO43    1 O43
CONECT      H13    1 C13
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT     H73B    1 C73
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H33    1 C33
CONECT      H14    1 C14
CONECT      H54    1 C54
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     HO64    1 O64
CONECT      H44    1 C44
CONECT     HO44    1 O44
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H24    1 C24
CONECT      H15    1 C15
CONECT      H55    1 C55
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT     HO65    1 O65
CONECT      H45    1 C45
CONECT     HO45    1 O45
CONECT      H35    1 C35
CONECT     HO35    1 O35
CONECT      H25    1 C25
CONECT     HN25    1 N25
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT     H85B    1 C85
END   
HET    WZ5            117
HETSYN     WZ5 Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2
HETSYN   2 WZ5 )-(alpha-D-mannopyranosyl)-(1->3)-[(alpha-D-mannopyrano
HETSYN   3 WZ5 syl)-(1->6)-(alpha-D-mannopyranosyl)-(1->6)]-beta-D-man
HETSYN   4 WZ5 nopyranoside
HETNAM     WZ5 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1
HETNAM   2 WZ5 ->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyrano
HETNAM   3 WZ5 syl-(1->6)-alpha-D-mannopyranosyl-(1->6)]-beta-D-mannop
HETNAM   4 WZ5 yranoside
FORMUL      WZ5    C33 H57 N1 O26

RESIDUE   WZA     53
CONECT      C1     3 C2   O3   C6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 C1   C3   O4
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C8
CONECT      S1     4 O1   O2   N1   O3
CONECT      N1     3 S1  H11N H12N
CONECT      O3     2 C1   S1
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   H6
CONECT      O4     2 C2   C7
CONECT      C7     4 O4  H71C H72C H73C
CONECT      C8     4 C4   C12  CAW  H8
CONECT      C10    4 C11  CAW H101 H102
CONECT      C11    4 C5   C10 H111 H112
CONECT      C12    4 C8   C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15  C16  C17
CONECT      C15    4 C14  C19  OAF  H15
CONECT      C16    4 C14 H161 H162 H163
CONECT      C17    4 C14  C18  CAW  H17
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C15  C18 H191 H192
CONECT      CAW    4 C8   C10  C17  HAW
CONECT      OAF    2 C15  HAF
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HAW    1 CAW
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HAF    1 OAF
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    WZA             53
HETNAM     WZA (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(1
HETNAM   2 WZA 0)-TRIEN-3-YL SULFAMATE
FORMUL      WZA    C19 H27 N1 O5 S1

RESIDUE   WZB     60
CONECT      OAH    1 SBD
CONECT      SBD    4 OAH  OAG  NAD  OAS
CONECT      OAG    1 SBD
CONECT      NAD    3 SBD HAD1 HAD2
CONECT      OAS    2 SBD  CAX
CONECT      CAX    4 OAS  CAM  CBB  HAX
CONECT      CAM    4 CAX  CAO HAM1 HAM2
CONECT      CAO    4 CAM  CBA HAO1 HAO2
CONECT      CBB    4 CAX  CBA  CAB  CAQ
CONECT      CBA    4 CAO  CBB  CAZ  HBA
CONECT      CAB    4 CBB HAB1 HAB2 HAB3
CONECT      CAQ    4 CBB  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAY HAP1 HAP2
CONECT      CAY    4 CAP  CAZ  CAW  HAY
CONECT      CAZ    4 CBA  CAY  CAN  HAZ
CONECT      CAN    4 CAZ  CAL HAN1 HAN2
CONECT      CAL    4 CAN  CAU HAL1 HAL2
CONECT      CAU    3 CAL  CAI  CAW
CONECT      CAI    3 CAU  CAV  HAI
CONECT      CAW    3 CAY  CAU  CAJ
CONECT      CAJ    3 CAW  CAT  HAJ
CONECT      CAT    3 CAJ  CAK  CAV
CONECT      CAK    4 CAT  CAA HAK1 HAK2
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      CAV    3 CAI  CAT  OAR
CONECT      OAR    2 CAV  SBC
CONECT      SBC    4 OAR  OAF  OAE  NAC
CONECT      OAF    1 SBC
CONECT      OAE    1 SBC
CONECT      NAC    3 SBC HAC1 HAC2
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HAX    1 CAX
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBA    1 CBA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAZ    1 CAZ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAY    1 CAY
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
END   
HET    WZB             60
HETSYN     WZB 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE
HETNAM     WZB (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-T
HETNAM   2 WZB RIENE-3,17-DIYL DISULFAMATE
FORMUL      WZB    C20 H30 N2 O6 S2

RESIDUE   WZC     53
CONECT      OAD    1 SAZ
CONECT      SAZ    4 OAD  OAE  NAC  OAP
CONECT      OAE    1 SAZ
CONECT      NAC    3 SAZ HAC1 HAC2
CONECT      OAP    2 SAZ  CAV
CONECT      CAV    4 OAP  CAK  CAY  HAV
CONECT      CAK    4 CAV  CAM HAK1 HAK2
CONECT      CAM    4 CAK  CAX HAM1 HAM2
CONECT      CAX    4 CAM  CAW  CAY  HAX
CONECT      CAW    4 CAX  CAJ  CAU  HAW
CONECT      CAJ    4 CAW  CAI HAJ1 HAJ2
CONECT      CAI    4 CAJ  CAR HAI1 HAI2
CONECT      CAR    3 CAI  CAG  CAT
CONECT      CAG    3 CAR  CAQ  HAG
CONECT      CAQ    3 CAG  OAF  CAS
CONECT      OAF    2 CAQ  HAF
CONECT      CAS    3 CAQ  OAO  CAH
CONECT      OAO    2 CAS  CAA
CONECT      CAA    4 OAO HAA1 HAA2 HAA3
CONECT      CAH    3 CAS  CAT  HAH
CONECT      CAT    3 CAR  CAH  CAU
CONECT      CAU    4 CAW  CAT  CAL  HAU
CONECT      CAL    4 CAU  CAN HAL1 HAL2
CONECT      CAN    4 CAL  CAY HAN1 HAN2
CONECT      CAY    4 CAV  CAX  CAN  CAB
CONECT      CAB    4 CAY HAB1 HAB2 HAB3
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAV    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAX    1 CAX
CONECT      HAW    1 CAW
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAU    1 CAU
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 OAF
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    WZC             53
HETSYN     WZC 2-METHOXYESTRADIOL 17-O-SULFAMATE
HETNAM     WZC (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5
HETNAM   2 WZC (10)-TRIEN-17-YL SULFAMATE
FORMUL      WZC    C19 H27 N1 O5 S1

RESIDUE   WZV     51
CONECT      F30    1 C28
CONECT      C28    4 F30  F31  F29  C27
CONECT      F31    1 C28
CONECT      F29    1 C28
CONECT      C27    4 C28  O26 H271 H272
CONECT      O26    2 C27  C18
CONECT      C18    3 O26  C23  C19
CONECT      C23    3 C18  N22  H23
CONECT      N22    2 C23  C21
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 N22  C20  C24
CONECT      C24    3 C21  O25  N13
CONECT      O25    1 C24
CONECT      N13    3 C24  C7   H13
CONECT      C7     3 N13  C12  C8
CONECT      C12    3 C7   C11  H12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C12  C10  C1
CONECT      C1     4 C11  C2   C14  N6
CONECT      C2     4 C1   C3  H21C H22C
CONECT      C3     3 C2   O16  N4
CONECT      O16    1 C3
CONECT      C14    4 C1  H141 H142 H143
CONECT      N6     2 C1   C5
CONECT      C5     3 N6   N15  N4
CONECT      N15    3 C5  H151 H152
CONECT      N4     3 C3   C5   C17
CONECT      C17    4 N4  H171 H172 H173
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H23    1 C23
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H13    1 N13
CONECT      H12    1 C12
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 N15
CONECT     H152    1 N15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
END   
HET    WZV             51
HETNAM     WZV 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [
HETNAM   2 WZV 3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-py
HETNAM   3 WZV rimidin-4-yl)-phenyl]-amide
FORMUL      WZV    C20 H20 F3 N5 O3

RESIDUE     X     74
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C8   C5   C8A
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   H1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   H21  H22
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      C1     3 O1   C2A  C12
CONECT      O1     1 C1
CONECT      C2A    4 C1   C3  H2A1 H2A2
CONECT      C3     4 C2A  C3A  H31  H32
CONECT      C3A    3 C3   C4A  C12
CONECT      C4A    3 C3A  C4B  C10
CONECT      C4B    3 C4A  O4   C5B
CONECT      O4     2 C4B  CM
CONECT      CM     4 O4   HM1  HM2  HM3
CONECT      C5B    3 C4B  C5M  H5B
CONECT      C5M    3 C5B  O6A  C9B
CONECT      O6A    2 C5M  C6A
CONECT      C6A    4 O6A  O7   C9A  H6A
CONECT      O7     2 C6A  C8A
CONECT      C8A    4 N7   O7   C9   H8A
CONECT      C9     4 C8A  O9   C9A  H9
CONECT      O9     2 C9   HO9
CONECT      C9A    4 C6A  C9   C9B  H9A
CONECT      C9B    3 C5M  C9A  C10
CONECT      C10    3 C4A  C9B  O10
CONECT      O10    2 C10  C11
CONECT      C11    3 O10  O11  C12
CONECT      O11    1 C11
CONECT      C12    3 C1   C3A  C11
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H21    1 N2
CONECT      H22    1 N2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      HM1    1 CM
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      H5B    1 C5B
CONECT      H6A    1 C6A
CONECT      H8A    1 C8A
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H9A    1 C9A
END   
HET    X               74
HETNAM     X   2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOX
HETNAM   2 X   IN)GUANOSINE MONOPHOSPHATE
FORMUL      X      C27 H27 N5 O14 P1 1+

RESIDUE   X01     23
CONECT      N01    2 C13  C15
CONECT      N02    2 C13  C14
CONECT      N03    2 C14  C15
CONECT      N04    3 C14 HN04 HN0A
CONECT      N05    1 C16
CONECT      C06    3 C07  C12  C16
CONECT      C07    3 C06  C09  H07
CONECT      C09    3 C07  C10  H09
CONECT      C10    3 C09  C11  O17
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C06  C11  H12
CONECT      C13    3 N01  N02  C11
CONECT      C14    3 N02  N03  N04
CONECT      C15    3 N01  N03  H15
CONECT      C16    2 N05  C06
CONECT      O17    2 C10 HO17
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT      H07    1 C07
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     HO17    1 O17
END   
HET    X01             23
HETNAM     X01 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
FORMUL      X01    C10 H7 N5 O1

RESIDUE   X02     31
CONECT      C1     3 C2   H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   N6   S9
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   N10
CONECT      C8     3 C7   S9   C11
CONECT      S9     2 C5   C8
CONECT      N10    3 C7  HN10 HN1A
CONECT      C11    3 C8   C12  O18
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    X02             31
HETNAM     X02 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phen
HETNAM   2 X02 yl)methanone
FORMUL      X02    C13 H13 N3 O1 S1

RESIDUE   X03     40
CONECT      N1     2 N2   C5
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   N7   O9
CONECT      N7     3 C6   N8   HN7
CONECT      N8     3 N7   HN8 HN8A
CONECT      O9     1 C6
CONECT      C10    4 C3   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C4   C12  H13 H13A
CONECT      C14    4 C12  C15  C17  C18
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    4 C14  H18 H18A H18B
CONECT      HN2    1 N2
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
END   
HET    X03             40
HETNAM     X03 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indaz
HETNAM   2 X03 ole-3-carbohydrazide
FORMUL      X03    C13 H22 N4 O1

RESIDUE   X04     28
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP1    1 P
CONECT      OP2    2 P    HP2
CONECT      OP3    2 P    HP3
CONECT      OP4    2 P    C5A
CONECT      C5A    4 OP4  C5  H5A1 H5A2
CONECT      C5     3 C5A  C6   C4
CONECT      C6     3 C5   N2   N1
CONECT      N2     3 C6  HN21 HN22
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   C2A  C3
CONECT      C2A    4 C2  H2A1 H2A2 H2A3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C5   C3   C4A
CONECT      C4A    3 C4   O1   H4A
CONECT      O1     1 C4A
xxCONECT      HP2    1 OP2
xxCONECT      HP3    1 OP3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT     H2A3    1 C2A
CONECT      HO3    1 O3
CONECT      H4A    1 C4A
END   
HET    X04             28
HETSYN     X04 6-AMINO-PYRIDOXAL-5'-PHOSPHATE
HETNAM     X04 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL
HETNAM   2 X04  DIHYDROGEN PHOSPHATE
FORMUL      X04    C8 H11 N2 O6 P1

RESIDUE   X05     29
CONECT      OAD    2 CAK  HAD
CONECT      CAK    4 OAD  CAL  CAJ  HAK
CONECT      CAL    4 CAK  CAI  NAM  HAL
CONECT      CAI    4 CAL  OAB  CAE  HAI
CONECT      OAB    2 CAI  HAB
CONECT      CAE    4 CAI  CAF HAE1 HAE2
CONECT      CAF    4 CAE  NAM HAF1 HAF2
CONECT      NAM    3 CAL  CAF  CAG
CONECT      CAG    4 NAM  CAH HAG1 HAG2
CONECT      CAH    4 CAG  NAA  CAJ  HAH
CONECT      NAA    3 CAH HAA1 HAA2
CONECT      CAJ    4 CAK  CAH  OAC  HAJ
CONECT      OAC    2 CAJ  HAC
CONECT      HAD    1 OAD
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAB    1 OAB
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAH    1 CAH
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAC    1 OAC
END   
HET    X05             29
HETSYN     X05 (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIO
HETSYN   2 X05 L
HETNAM     X05 AMINO-CASTANOSPERMINE
FORMUL      X05    C8 H16 N2 O3

RESIDUE   X06     24
CONECT      N01    2 C12  C13
CONECT      N02    2 C13  C14
CONECT      N03    2 C12  C14
CONECT      N04    3 C13 HN04 HN0A
CONECT      N05    3 C14 HN05 HN0B
CONECT      C06    3 C07  C11 CL16
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  O15
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C06  C10  H11
CONECT      C12    3 N01  N03  C10
CONECT      C13    3 N01  N02  N04
CONECT      C14    3 N02  N03  N05
CONECT      O15    2 C09 HO15
CONECT     CL16    1 C06
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT     HN05    1 N05
CONECT     HN0B    1 N05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT     HO15    1 O15
END   
HET    X06             24
HETNAM     X06 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
FORMUL      X06    C9 H8 Cl1 N5 O1

RESIDUE   X07     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C14  HN7
CONECT      C8     3 C5   N9   O10
CONECT      N9     3 C8   HN9 HN9A
CONECT      O10    1 C8
CONECT      N11    3 C3   O12  O13
CONECT      O12    1 N11
CONECT      O13    1 N11
CONECT      C14    4 N7   C18  H14 H14A
CONECT      C15    3 N16  C20  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    X07             32
HETNAM     X07 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
FORMUL      X07    C13 H12 N4 O3

RESIDUE   X09     29
CONECT      OAC    2 CAI  HAC
CONECT      CAI    4 OAC  CAJ  CAK  HAI
CONECT      CAJ    4 CAI  OAD  CAL  HAJ
CONECT      OAD    2 CAJ  HAD
CONECT      CAL    4 CAJ  CAH  NAM  HAL
CONECT      CAH    4 CAL  OAB  CAF  HAH
CONECT      OAB    2 CAH  HAB
CONECT      CAF    4 CAH  CAG HAF1 HAF2
CONECT      CAG    4 CAF  NAM HAG1 HAG2
CONECT      NAM    3 CAL  CAG  CAK
CONECT      CAK    4 CAI  NAM  CAE  HAK
CONECT      CAE    4 CAK  NAA HAE1 HAE2
CONECT      NAA    3 CAE HAA1 HAA2
CONECT      HAC    1 OAC
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAD    1 OAD
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAB    1 OAB
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    X09             29
HETSYN     X09 (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZI
HETSYN   2 X09 NE-1,2,7-TRIOL
HETNAM     X09 AMINO-AUSTRALINE
FORMUL      X09    C8 H16 N2 O3

RESIDUE   X0A     34
CONECT      N01    2 C12  C13
CONECT      N02    2 C13  C14
CONECT      N03    2 C12  C14
CONECT      N04    3 C13 HN04 HN0A
CONECT      N05    3 C14  C15 HN05
CONECT      C06    3 C07  C11 CL22
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  O21
CONECT      C10    3 C09  C11  C12
CONECT      C11    3 C06  C10  H11
CONECT      C12    3 N01  N03  C10
CONECT      C13    3 N01  N02  N04
CONECT      C14    3 N02  N03  N05
CONECT      C15    3 N05  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O21    2 C09 HO21
CONECT     CL22    1 C06
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT     HN05    1 N05
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     HO21    1 O21
END   
HET    X0A             34
HETNAM     X0A 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chloro
HETNAM   2 X0A phenol
FORMUL      X0A    C15 H12 Cl1 N5 O1

RESIDUE   X0B     70
CONECT      O1     2 C19  H1
CONECT      C19    3 O1   O    C18
CONECT      O      1 C19
CONECT      C18    3 C19  N3   C20
CONECT      N3     2 C18  C17
CONECT      C20    3 C18  C21  S1
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C25
CONECT      C25    3 O24  C30  C26
CONECT      C30    3 C25  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C31  C27
CONECT      C31    4 C28  N4  H311 H312
CONECT      N4     3 C31 H41N H42N
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      S1     2 C20  C17
CONECT      C17    3 N3   S1   C14
CONECT      C14    3 C17  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C16  C10  C12
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C11  C13  C7
CONECT      C7     3 C8   C12  N2
CONECT      N2     2 C7   N1
CONECT      N1     3 N2   C6   HA
CONECT      C6     3 N1   S    N
CONECT      S      2 C6   C3
CONECT      C3     3 S    C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C    HB
CONECT      N      2 C6   C4
CONECT      C4     3 C3   N    C5
CONECT      C5     3 C4   C    H5
CONECT      C      3 C1   C5   H
CONECT      H1     1 O1
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H27    1 C27
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT      H15    1 C15
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HA     1 N1
CONECT      H2     1 C2
CONECT      HB     1 C1
CONECT      H      1 C
CONECT      H5     1 C5
END   
HET    X0B             70
HETNAM     X0B 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-ben
HETNAM   2 X0B zothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthale
HETNAM   3 X0B n-2-yl]-1,3-thiazole-4-carboxylic acid
FORMUL      X0B    C31 H29 N5 O3 S2

RESIDUE   X0J    101
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 C13  C14  C17
CONECT      O1     1 C24
CONECT      S1     4 O2   N3   O3   C25
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C15  C16  C18
CONECT      O2     1 S1
CONECT      S2     2 C36  C37
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 S1   C24  HN3
CONECT      O3     1 S1
CONECT      C4     3 C3   C5   H4
CONECT      N4     3 O4   O5   C29
CONECT      O4     1 N4
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C28  C31  HN5
CONECT      O5     1 N4
CONECT      C6     3 C1   C5   C7
CONECT      N6     3 C33  C34  C35
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C13
CONECT      C12    3 C7   C11  H12
CONECT      C13    4 N1   C11  H13 H13A
CONECT      C14    4 N1   C15  H14 H14A
CONECT      C15    4 N2   C14  H15 H15A
CONECT      C16    4 N2   C17  H16 H16A
CONECT      C17    4 N1   C16  H17 H17A
CONECT      C18    3 N2   C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C24
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C24    3 O1   N3   C21
CONECT      C25    3 S1   C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 N5   C27  C29
CONECT      C29    3 N4   C28  C30
CONECT      C30    3 C25  C29  H30
CONECT      C31    4 N5   C32  C36  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 N6   C32  H33 H33A
CONECT      C34    4 N6   H34 H34A H34B
CONECT      C35    4 N6   H35 H35A H35B
CONECT      C36    4 S2   C31  H36 H36A
CONECT      C37    3 S2   C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 C39  C41  H40
CONECT      C41    3 C40  C42  H41
CONECT      C42    3 C37  C41  H42
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT      H41    1 C41
CONECT      H42    1 C42
END   
HET    X0J            101
HETNAM     X0J 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-
HETNAM   2 X0J 3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amin
HETNAM   3 X0J o)-3-nitrophenyl]sulfonyl}benzamide
FORMUL      X0J    C42 H46 N6 O5 S2

RESIDUE   X0T     32
CONECT      CAB    4 N3  HAB1 HAB2 HAB3
CONECT      N3     3 CAB  C2   C4
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   CAA  C6
CONECT      CAA    4 N1  HAA1 HAA2 HAA3
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 N3   C5   N9
CONECT      N9     2 C4   C8
CONECT      C8     3 N9   N7   H8
CONECT      N7     3 C5   C8   CAI
CONECT      CAI    4 N7   CAO HAI1 HAI2
CONECT      CAO    4 CAI  OAF  CAH  HAO
CONECT      OAF    2 CAO  HAF
CONECT      CAH    4 CAO  OAE HAH1 HAH2
CONECT      OAE    2 CAH  HAE
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      H8     1 C8
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAO    1 CAO
CONECT      HAF    1 OAF
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAE    1 OAE
END   
HET    X0T             32
HETSYN     X0T DIPROPHYLLINE
HETNAM     X0T 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1
HETNAM   2 X0T H-PURINE-2,6-DIONE
FORMUL      X0T    C10 H14 N4 O4

RESIDUE   X0U     22
CONECT      N1     2 C6   C9
CONECT      N2     3 C9  H21N H22N
CONECT      C1     3 C2   C5   O1
CONECT      C2     3 C1   C8   O2
CONECT      C3     4 C4   O2  H31C H32C
CONECT      C4     4 C3   O1  H41C H42C
CONECT      C5     3 C1   C6   H5
CONECT      C6     3 N1   C5   C7
CONECT      C7     3 C6   C8   S
CONECT      C8     3 C2   C7   H8
CONECT      C9     3 N1   N2   S
CONECT      O1     2 C1   C4
CONECT      O2     2 C2   C3
CONECT      S      2 C7   C9
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
END   
HET    X0U             22
HETNAM     X0U 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
FORMUL      X0U    C9 H8 N2 O2 S1

RESIDUE   X0V     19
CONECT      C1     4 C2   F1   F2   F3
CONECT      C2     3 C1   C4   C7
CONECT      C3     3 C4   C6   N1
CONECT      C4     3 C2   C3   H4
CONECT      C6     3 C3   C8   N2
CONECT      C7     3 C2   C8   H7
CONECT      F1     1 C1
CONECT      F2     1 C1
CONECT      F3     1 C1
CONECT      C8     3 C6   C7   H8
CONECT      N1     3 C3  H11N H12N
CONECT      N2     3 C6  H21N H22N
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H8     1 C8
CONECT     H21N    1 N2
CONECT     H22N    1 N2
END   
HET    X0V             19
HETNAM     X0V 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
FORMUL      X0V    C7 H7 F3 N2

RESIDUE   X0W     25
CONECT      N      2 C8   C9
CONECT      C1     3 C2   C8   S
CONECT      O1     2 C3   C4
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C5   C6
CONECT      C3     3 O1   C2   C5
CONECT      C4     4 O1  H41C H42C H43C
CONECT      C5     3 O2   C3   C7
CONECT      C6     4 O2  H61C H62C H63C
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 N    C1   C7
CONECT      C9     3 N    C10  S
CONECT      C10    4 C9  H101 H102 H103
CONECT      S      2 C1   C9
CONECT      H2     1 C2
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    X0W             25
HETNAM     X0W 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE
FORMUL      X0W    C10 H11 N1 O2 S1

RESIDUE   X11     24
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   N8
CONECT      N5     2 C4   C6
CONECT      C6     3 N1   N5   C9
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   HN8 HN8A
CONECT      C9     3 C6   C10  C14
CONECT      C10    3 C9   C11  O15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      O15    2 C10 HO15
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HO15    1 O15
END   
HET    X11             24
HETNAM     X11 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
FORMUL      X11    C9 H9 N5 O1

RESIDUE   X12    305
CONECT      NCG    3 CCF HNCG HNCA
CONECT      CCF    3 NCG  NCH  NCE
CONECT      NCH    2 CCF HNCH
CONECT      NCE    3 CCF  CCD HNCE
CONECT      CCD    4 NCE  CCC  HCD HCDA
CONECT      CCC    4 CCD  CCB  HCC HCCA
CONECT      CCB    4 CCC  CCA  HCB HCBA
CONECT      CCA    4 CCB  NBZ  CCI  HCA
CONECT      NBZ    3 CCA HNBZ HNBA
CONECT      CCI    3 CCA  OCJ  NBS
CONECT      OCJ    1 CCI
CONECT      NBS    3 CCI  CBT HNBS
CONECT      CBT    4 NBS  CBU  CBX  HBT
CONECT      CBU    4 CBT  CBW  OBV  HBU
CONECT      CBW    4 CBU  HBW HBWA HBWB
CONECT      OBV    2 CBU HOBV
CONECT      CBX    3 CBT  OBY  NBG
CONECT      OBY    1 CBX
CONECT      NBG    3 CBX  CBH HNBG
CONECT      CBH    4 NBG  CBI  CBQ  HBH
CONECT      CBI    4 CBH  CBJ  HBI HBIA
CONECT      CBJ    3 CBI  CBK  CBP
CONECT      CBK    3 CBJ  CBL  HBK
CONECT      CBL    3 CBK  CBM  HBL
CONECT      CBM    3 CBL  OBN  CBO
CONECT      OBN    2 CBM HOBN
CONECT      CBO    3 CBM  CBP  HBO
CONECT      CBP    3 CBJ  CBO  HBP
CONECT      CBQ    3 CBH  OBR  NAX
CONECT      OBR    1 CBQ
CONECT      NAX    3 CBQ  CAY HNAX
CONECT      CAY    4 NAX  CBE  CAZ  HAY
CONECT      CBE    3 CAY  OBF  NAO
CONECT      OBF    1 CBE
CONECT      NAO    3 CBE  CAP HNAO
CONECT      CAP    4 NAO  CAV  CAQ  HAP
CONECT      CAV    3 CAP  OAW  NX1
CONECT      OAW    1 CAV
CONECT      NX1    3 CAV  CXA HNX1
CONECT      CXA    4 NX1  CX   HXA HXAA
CONECT      CX     3 CXA  OXT  OX
CONECT      OXT    1 CX
CONECT      OX     2 CX   HOX
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAS  HAR HARA
CONECT      CAS    4 CAR  CAT  HAS HASA
CONECT      CAT    4 CAS  NAU  HAT HATA
CONECT      NAU    3 CAT  C   HNAU
CONECT      CAZ    4 CAY  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  CBB  HBA HBAA
CONECT      CBB    4 CBA  CBC  HBB HBBA
CONECT      CBC    4 CBB  NBD  HBC HBCA
CONECT      NBD    3 CBC  CDD HNBD
CONECT      CDD    3 NBD  ODE  CCU
CONECT      ODE    1 CDD
CONECT      CCU    4 CDD  CCV  NCT  HCU
CONECT      CCV    4 CCU  CCW  HCV HCVA
CONECT      CCW    3 CCV  CCX  CDC
CONECT      CCX    3 CCW  CCY  HCX
CONECT      CCY    3 CCX  CCZ  HCY
CONECT      CCZ    3 CCY  ODA  CDB
CONECT      ODA    2 CCZ HODA
CONECT      CDB    3 CCZ  CDC  HDB
CONECT      CDC    3 CCW  CDB  HDC
CONECT      NCT    3 CCU  CDK HNCT
CONECT      CDK    3 NCT  ODL  CDG
CONECT      ODL    1 CDK
CONECT      CDG    4 CDK  CDH  NDF  HDG
CONECT      CDH    4 CDG  CDJ  ODI  HDH
CONECT      CDJ    4 CDH  HDJ HDJA HDJB
CONECT      ODI    2 CDH HODI
CONECT      NDF    3 CDG  CDV HNDF
CONECT      CDV    3 NDF  ODW  CDN
CONECT      ODW    1 CDV
CONECT      CDN    4 CDV  NDM  CDO  HDN
CONECT      NDM    3 CDN HNDM HNDA
CONECT      CDO    4 CDN  CDP  HDO HDOA
CONECT      CDP    4 CDO  CDQ  HDP HDPA
CONECT      CDQ    4 CDP  NDR  HDQ HDQA
CONECT      NDR    3 CDQ  CDS HNDR
CONECT      CDS    3 NDR  NDT  NDU
CONECT      NDT    3 CDS HNDT HNDB
CONECT      NDU    2 CDS HNDU
CONECT      NBJ    3 CB2 HNBJ HNBB
CONECT      CB2    3 NBJ  NBK  NBH
CONECT      NBK    2 CB2 HNBK
CONECT      NBH    3 CB2  CBG HNBH
CONECT      CBG    4 NBH  CBF  HBG HBGA
CONECT      CBF    4 CBG  CB3  HBF HBFA
CONECT      CB3    4 CBF  CBD  HB3 HB3A
CONECT      CBD    4 CB3  NBC  CB1  HBD
CONECT      NBC    3 CBD HNBC HNBE
CONECT      CB1    3 CBD  OBM  NAV
CONECT      OBM    1 CB1
CONECT      NAV    3 CB1  CAW HNAV
CONECT      CAW    4 NAV  CAX  CB4  HAW
CONECT      CAX    4 CAW  CA5  OAY  HAX
CONECT      CA5    4 CAX  HA5 HA5A HA5B
CONECT      OAY    2 CAX HOAY
CONECT      CB4    3 CAW  OBB  NAJ
CONECT      OBB    1 CB4
CONECT      NAJ    3 CB4  CAK HNAJ
CONECT      CAK    4 NAJ  CAL  CA4  HAK
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    3 CAL  CAN  CA3
CONECT      CAN    3 CAM  CAO  HAN
CONECT      CAO    3 CAN  CA1  HAO
CONECT      CA1    3 CAO  OAQ  CA2
CONECT      OAQ    2 CA1 HOAQ
CONECT      CA2    3 CA1  CA3  HA2
CONECT      CA3    3 CAM  CA2  HA3
CONECT      CA4    3 CAK  OAU  N
CONECT      OAU    1 CA4
CONECT      N      3 CA4  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 NAU  CA   O
CONECT      O      1 C
CONECT      CB     4 CA   CAD  HB   HBE
CONECT      CAD    4 CB   CAE  HAD HADA
CONECT      CAE    4 CAD  CAF  HAE HAEA
CONECT      CAF    4 CAE  NAG  HAF HAFA
CONECT      NAG    3 CAF  CCG HNAG
CONECT      CCG    3 NAG  OCH  CB5
CONECT      OCH    1 CCG
CONECT      CB5    4 CCG  CBY  NBW  HB5
CONECT      CBY    4 CB5  CBZ  HBY HBYA
CONECT      CBZ    3 CBY  CC6  CC1
CONECT      CC6    3 CBZ  CC2  HC6
CONECT      CC2    3 CC6  CC3  HC2
CONECT      CC3    3 CC2  OCD  CCE
CONECT      OCD    2 CC3 HOCD
CONECT      CCE    3 CC3  CC1  HCE
CONECT      CC1    3 CBZ  CCE  HC1
CONECT      NBW    3 CB5  CCN HNBW
CONECT      CCN    3 NBW  OCO  CCJ
CONECT      OCO    1 CCN
CONECT      CCJ    4 CCN  CCK  NCI  HCJ
CONECT      CCK    4 CCJ  CCM  OCL  HCK
CONECT      CCM    4 CCK  HCM HCMA HCMB
CONECT      OCL    2 CCK HOCL
CONECT      NCI    3 CCJ  CC5 HNCI
CONECT      CC5    3 NCI  OCZ  CCQ
CONECT      OCZ    1 CC5
CONECT      CCQ    4 CC5  NCP  CCR  HCQ
CONECT      NCP    3 CCQ HNCP HNCB
CONECT      CCR    4 CCQ  CCS  HCR HCRA
CONECT      CCS    4 CCR  CCT  HCS HCSA
CONECT      CCT    4 CCS  NCU  HCT HCTA
CONECT      NCU    3 CCT  CC4 HNCU
CONECT      CC4    3 NCU  NCX  NCW
CONECT      NCX    3 CC4 HNCX HNCC
CONECT      NCW    2 CC4 HNCW
CONECT     HNCG    1 NCG
CONECT     HNCA    1 NCG
CONECT     HNCH    1 NCH
CONECT     HNCE    1 NCE
CONECT      HCD    1 CCD
CONECT     HCDA    1 CCD
CONECT      HCC    1 CCC
CONECT     HCCA    1 CCC
CONECT      HCB    1 CCB
CONECT     HCBA    1 CCB
CONECT      HCA    1 CCA
CONECT     HNBZ    1 NBZ
CONECT     HNBA    1 NBZ
CONECT     HNBS    1 NBS
CONECT      HBT    1 CBT
CONECT      HBU    1 CBU
CONECT      HBW    1 CBW
CONECT     HBWA    1 CBW
CONECT     HBWB    1 CBW
CONECT     HOBV    1 OBV
CONECT     HNBG    1 NBG
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT     HBIA    1 CBI
CONECT      HBK    1 CBK
CONECT      HBL    1 CBL
CONECT     HOBN    1 OBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT     HNAX    1 NAX
CONECT      HAY    1 CAY
CONECT     HNAO    1 NAO
CONECT      HAP    1 CAP
CONECT     HNX1    1 NX1
CONECT      HXA    1 CXA
CONECT     HXAA    1 CXA
CONECT      HOX    1 OX
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT     HNAU    1 NAU
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT     HNBD    1 NBD
CONECT      HCU    1 CCU
CONECT      HCV    1 CCV
CONECT     HCVA    1 CCV
CONECT      HCX    1 CCX
CONECT      HCY    1 CCY
CONECT     HODA    1 ODA
CONECT      HDB    1 CDB
CONECT      HDC    1 CDC
CONECT     HNCT    1 NCT
CONECT      HDG    1 CDG
CONECT      HDH    1 CDH
CONECT      HDJ    1 CDJ
CONECT     HDJA    1 CDJ
CONECT     HDJB    1 CDJ
CONECT     HODI    1 ODI
CONECT     HNDF    1 NDF
CONECT      HDN    1 CDN
CONECT     HNDM    1 NDM
CONECT     HNDA    1 NDM
CONECT      HDO    1 CDO
CONECT     HDOA    1 CDO
CONECT      HDP    1 CDP
CONECT     HDPA    1 CDP
CONECT      HDQ    1 CDQ
CONECT     HDQA    1 CDQ
CONECT     HNDR    1 NDR
CONECT     HNDT    1 NDT
CONECT     HNDB    1 NDT
CONECT     HNDU    1 NDU
CONECT     HNBJ    1 NBJ
CONECT     HNBB    1 NBJ
CONECT     HNBK    1 NBK
CONECT     HNBH    1 NBH
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HB3    1 CB3
CONECT     HB3A    1 CB3
CONECT      HBD    1 CBD
CONECT     HNBC    1 NBC
CONECT     HNBE    1 NBC
CONECT     HNAV    1 NAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HA5    1 CA5
CONECT     HA5A    1 CA5
CONECT     HA5B    1 CA5
CONECT     HOAY    1 OAY
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HOAQ    1 OAQ
CONECT      HA2    1 CA2
CONECT      HA3    1 CA3
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBE    1 CB
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAG    1 NAG
CONECT      HB5    1 CB5
CONECT      HBY    1 CBY
CONECT     HBYA    1 CBY
CONECT      HC6    1 CC6
CONECT      HC2    1 CC2
CONECT     HOCD    1 OCD
CONECT      HCE    1 CCE
CONECT      HC1    1 CC1
CONECT     HNBW    1 NBW
CONECT      HCJ    1 CCJ
CONECT      HCK    1 CCK
CONECT      HCM    1 CCM
CONECT     HCMA    1 CCM
CONECT     HCMB    1 CCM
CONECT     HOCL    1 OCL
CONECT     HNCI    1 NCI
CONECT      HCQ    1 CCQ
CONECT     HNCP    1 NCP
CONECT     HNCB    1 NCP
CONECT      HCR    1 CCR
CONECT     HCRA    1 CCR
CONECT      HCS    1 CCS
CONECT     HCSA    1 CCS
CONECT      HCT    1 CCT
CONECT     HCTA    1 CCT
CONECT     HNCU    1 NCU
CONECT     HNCX    1 NCX
CONECT     HNCC    1 NCX
CONECT     HNCW    1 NCW
END   
HET    X12            305
HETNAM     X12 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2
HETNAM   2 X12 R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy
HETNAM   3 X12 -butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hex
HETNAM   4 X12 anoyl]amino]hexanoyl]amino]ethanoic acid
FORMUL      X12    C96 H153 N31 O25

RESIDUE   X13     60
CONECT      C4     4 C5   S18 H41C H42C
CONECT      C5     4 C4   C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  N1  H161 H162
CONECT      N1     4 C16  C19  C17  C18
CONECT      C19    4 N1  H191 H192 H193
CONECT      S18    2 C4   S19
CONECT      S19    4 S18  O1   O2   C20
CONECT      O1     1 S19
CONECT      O2     1 S19
CONECT      C20    4 S19 H201 H202 H203
CONECT      C17    4 N1  H171 H172 H173
CONECT      C18    4 N1  H181 H182 H183
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
END   
HET    X13             60
HETNAM     X13 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1
HETNAM   2 X13 -aminium
FORMUL      X13    C17 H38 N1 O2 S2 1+

RESIDUE   X14     56
CONECT      N01    3 N02  C07 HN01
CONECT      N02    2 N01  C05
CONECT      N03    3 C13  C14 HN03
CONECT      N04    3 S28 HN04 HN0A
CONECT      C05    3 N02  C06  C08
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N01  C06  C13
CONECT      C08    4 C05  C09  H08 H08A
CONECT      C09    4 C08  C10  H09 H09A
CONECT      C10    4 C09  C11  C12  H10
CONECT      C11    4 C06  C10  H11 H11A
CONECT      C12    4 C10  C21  C22  C23
CONECT      C13    3 N03  C07  O25
CONECT      C14    4 N03  C15  H14 H14A
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S28
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 C12  H21 H21A H21B
CONECT      C22    4 C12  H22 H22A H22B
CONECT      C23    4 C12  C24  H23 H23A
CONECT      C24    4 C23  H24 H24A H24B
CONECT      O25    1 C13
CONECT      O26    1 S28
CONECT      O27    1 S28
CONECT      S28    4 N04  C18  O26  O27
CONECT     HN01    1 N01
CONECT     HN03    1 N03
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
END   
HET    X14             56
HETNAM     X14 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6
HETNAM   2 X14 ,7-tetrahydro-2H-indazole-3-carboxamide
FORMUL      X14    C20 H28 N4 O3 S1

RESIDUE   X15     23
CONECT      OAG    2 PAO  HAG
CONECT      PAO    4 OAG  OAH  OAF  OAK
CONECT      OAH    1 PAO
CONECT      OAF    2 PAO  HAF
CONECT      OAK    2 PAO  CAM
CONECT      CAM    3 OAK  OAB  CAL
CONECT      OAB    1 CAM
CONECT      CAL    4 CAM  OAA  CAI  HAL
CONECT      OAA    2 CAL  HAA
CONECT      CAI    4 CAL  OAJ HAI1 HAI2
CONECT      OAJ    2 CAI  PAN
CONECT      PAN    4 OAJ  OAD  OAE  OAC
CONECT      OAD    2 PAN  HAD
CONECT      OAE    2 PAN  HAE
CONECT      OAC    1 PAN
xxCONECT      HAG    1 OAG
xxCONECT      HAF    1 OAF
CONECT      HAL    1 CAL
CONECT      HAA    1 OAA
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
xxCONECT      HAD    1 OAD
xxCONECT      HAE    1 OAE
END   
HET    X15             23
HETNAM     X15 1,3-BISPHOSPHOGLYCERIC ACID
FORMUL      X15    C3 H8 O10 P2

RESIDUE   X16     50
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   C3   O6   H2
CONECT      C3     4 C2   C4   N7   H3
CONECT      C4     3 C3   N5   O8
CONECT      N5     3 C4   S9   HN5
CONECT      O6     2 C2   HO6
CONECT      N7     3 C3   HN7 HN7A
CONECT      O8     1 C4
CONECT      S9     4 N5   O10  O11  C12
CONECT      O10    1 S9
CONECT      O11    1 S9
CONECT      C12    3 S9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  C27
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H23
CONECT      N24    2 C22  C25
CONECT      C25    3 N24  N26  C29
CONECT      N26    2 C25  C27
CONECT      C27    3 C21  N26  N28
CONECT      N28    3 C27 HN28 HN2A
CONECT      C29    4 C25  H29 H29A H29B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN5    1 N5
CONECT      HO6    1 O6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
END   
HET    X16             50
HETNAM     X16 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}
HETNAM   2 X16 -L-threoninamide
FORMUL      X16    C19 H21 N5 O4 S1

RESIDUE   X17     56
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C10  C11  C12
CONECT      O1     2 C7   C8
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C9   C11
CONECT      O2     1 C10
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C11  HN3 HN3A
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O1   C2   C6
CONECT      C8     4 O1   H8   H8A  H8B
CONECT      C9     4 N2   C4   C10  C13
CONECT      C10    3 N1   O2   C9
CONECT      C11    3 N1   N2   N3
CONECT      C12    4 N1   H12 H12A H12B
CONECT      C13    4 C9   C14  C18  C22
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  C21  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  C19  H17
CONECT      C18    4 C13  C17  H18 H18A
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C19  C21  C22  H20
CONECT      C21    4 C15  C20  H21 H21A
CONECT      C22    4 C13  C20  H22 H22A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    X17             56
HETNAM     X17 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(
HETNAM   2 X17 3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4
HETNAM   3 X17 H-imidazol-4-one
FORMUL      X17    C22 H29 N3 O2

RESIDUE   X19     41
CONECT      N01    3 N02  C06 HN01
CONECT      N02    2 N01  C04
CONECT      N03    3 C12  C13 HN03
CONECT      C04    3 N02  C05  C07
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 N01  C05  C12
CONECT      C07    4 C04  C08  H07 H07A
CONECT      C08    4 C07  C09  H08 H08A
CONECT      C09    4 C08  C10  C11  H09
CONECT      C10    4 C05  C09  H10 H10A
CONECT      C11    4 C09  C14  C15  C16
CONECT      C12    3 N03  C06  O18
CONECT      C13    4 N03  H13 H13A H13B
CONECT      C14    4 C11  H14 H14A H14B
CONECT      C15    4 C11  H15 H15A H15B
CONECT      C16    4 C11  C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      O18    1 C12
CONECT     HN01    1 N01
CONECT     HN03    1 N03
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    X19             41
HETNAM     X19 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro
HETNAM   2 X19 -2H-indazole-3-carboxamide
FORMUL      X19    C14 H23 N3 O1

RESIDUE   X1E     26
CONECT      O13    2 C11  H13
CONECT      C11    3 O13  O12  C3
CONECT      O12    1 C11
CONECT      C3     4 C11  C2   N4   H3
CONECT      C2     4 C3   C10  C9   S1
CONECT      C10    4 C2  H101 H102 H103
CONECT      C9     4 C2  H91C H92C H93C
CONECT      N4     3 C3   C7   C5
CONECT      C7     3 N4   O8   C6
CONECT      O8     1 C7
CONECT      C6     4 C7   N14  C5   H6
CONECT      N14    3 C6  H141 H142
CONECT      C5     4 N4   C6   S1   H5
CONECT      S1     2 C2   C5
CONECT      H13    1 O13
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H141    1 N14
CONECT     H142    1 N14
END   
HET    X1E             26
HETSYN     X1E 6-AMINOPENICILLANIC ACID
HETNAM     X1E (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYC
HETNAM   2 X1E LO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
FORMUL      X1E    C8 H12 N2 O3 S1

RESIDUE   X1H     43
CONECT      C22    4 O3  H221 H222 H223
CONECT      O3     2 C22  C21
CONECT      C21    3 O3   C20  C19
CONECT      C20    3 C21  C18  H20
CONECT      C18    3 C20  C16  H18
CONECT      C19    3 C21  C17  H19
CONECT      C17    3 C19  C16  H17
CONECT      C16    3 C18  C17  C15
CONECT      C15    3 C16  O1   C8
CONECT      O1     1 C15
CONECT      C8     3 C15  C11  C7
CONECT      C11    3 C8   C13  C9
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C12  H14
CONECT      C12    3 C14  O4   C10
CONECT      O4     2 C12  H4
CONECT      C10    3 C12  C9   H10
CONECT      C9     3 C11  C10  S1
CONECT      S1     2 C9   C7
CONECT      C7     3 C8   S1   C4
CONECT      C4     3 C7   C2   C6
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   O2   C5
CONECT      O2     2 C3   HA
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C4   C5   H6
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 O4
CONECT      H10    1 C10
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HA     1 O2
CONECT      H5     1 C5
END   
HET    X1H             43
HETNAM     X1H [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-
HETNAM   2 X1H METHOXYPHENYL)METHANONE
FORMUL      X1H    C22 H16 O4 S1

RESIDUE   X1N     37
CONECT      O9B    1 N7B
CONECT      N7B    3 O9B  O8B  C3B
CONECT      O8B    1 N7B
CONECT      C3B    3 N7B  C2B  C4B
CONECT      C2B    3 C3B  C1B  H2B
CONECT      C4B    3 C3B  C5B  H4B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    4 C5B  C1B H6B1 H6B2
CONECT      C1B    3 C2B  C6B  N7
CONECT      N7     2 C1B  C2
CONECT      C2     3 N7   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5A  C5
CONECT      C5A    3 C4   S4A  C1A
CONECT      S4A    2 C5A  C3A
CONECT      C3A    3 S4A  C20  N2A
CONECT      C20    4 C3A H201 H202 H203
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 C5A  N2A  C6A
CONECT      C6A    4 C1A  C60 H6A1 H6A2
CONECT      C60    4 C6A  C5  H601 H602
CONECT      C5     3 C4   C60  C6
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C2   C6
CONECT      H2B    1 C2B
CONECT      H4B    1 C4B
CONECT      H5B    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H601    1 C60
CONECT     H602    1 C60
CONECT      H6     1 C6
END   
HET    X1N             37
HETNAM     X1N 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4
HETNAM   2 X1N ,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
FORMUL      X1N    C16 H13 N5 O2 S1

RESIDUE   X1P     25
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   P
CONECT      P      4 O1   O1P  O2P  O3P
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
END   
HET    X1P             25
HETNAM     X1P 1-O-PHOSPHONO-ALPHA-D-XYLOPYRANOSE
FORMUL      X1P    C5 H11 O8 P1

RESIDUE   X1R     23
CONECT      C3     4 C4  H31C H32C H33C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   S5  H51C H52C
CONECT      C7     4 C8   S5  H71C H72C
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   O3   O4
CONECT      O1     1 S5
CONECT      O2     1 S5
CONECT      O3     1 C9
CONECT      O4     2 C9   H4
CONECT      S5     4 C5   C7   O1   O2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H4     1 O4
END   
HET    X1R             23
HETNAM     X1R 3-(PROPYLSULFONYL)PROPANOIC ACID
FORMUL      X1R    C6 H12 O4 S1

RESIDUE   X1S     15
CONECT      CB     4 CG   S   HB1C HB2C
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     3 CG   OE1  OE2
CONECT      OE1    1 CD
CONECT      OE2    2 CD   HE2
CONECT      O1     2 S    H1
CONECT      O2     1 S
CONECT      O3     1 S
CONECT      S      4 CB   O1   O2   O3
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HE2    1 OE2
CONECT      H1     1 O1
END   
HET    X1S             15
HETNAM     X1S 3-SULFOPROPANOIC ACID
FORMUL      X1S    C3 H6 O5 S1

RESIDUE   X20     58
CONECT      C      3 N    O    O3
CONECT      N      3 C    C1   C16
CONECT      O      1 C
CONECT      CL     1 C12
CONECT      C1     3 N    C2   C14
CONECT      N1     3 C3   C4   HN1
CONECT      O1     1 C8
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C9   C10
CONECT      O2     2 C17  C19
CONECT      C3     3 N1   C2   N3
CONECT      N3     2 C3   C13
CONECT      O3     2 C    C20
CONECT      C4     3 N1   C5   C12
CONECT      N4     2 C18  C19
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   C11
CONECT      C8     3 O1   N2   C7
CONECT      C9     4 N2   H9   H9A  H9B
CONECT      C10    4 N2   H10 H10A H10B
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 CL   C4   C11
CONECT      C13    3 N3   C14  H13
CONECT      C14    3 C1   C13  C15
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N    C15  C17
CONECT      C17    3 O2   C16  C18
CONECT      C18    3 N4   C17  H18
CONECT      C19    3 O2   N4   H19
CONECT      C20    4 O3   C21  C22  C23
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  H22 H22A H22B
CONECT      C23    4 C20  H23 H23A H23B
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
END   
HET    X20             58
HETNAM     X20 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]ami
HETNAM   2 X20 no}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-car
HETNAM   3 X20 boxylate
FORMUL      X20    C24 H24 Cl1 N5 O4

RESIDUE   X21     62
CONECT      C      4 N    H    HA   HB
CONECT      N      3 C    N1   C2
CONECT      O      2 C21  C22
CONECT      CL     1 C10
CONECT      C1     3 N1   C3   H1
CONECT      N1     2 N    C1
CONECT      O1     1 C21
CONECT      C2     3 N    C3   H2
CONECT      N2     2 C7   C8
CONECT      C3     3 C1   C2   C4
CONECT      N3     3 C8   C9   HN3
CONECT      C4     3 C3   C5   N6
CONECT      N4     2 C14  C15
CONECT      C5     3 C4   C6   H5
CONECT      N5     3 C13  C15  C16
CONECT      C6     3 C5   C7   C20
CONECT      N6     3 C4   C20  C21
CONECT      C7     3 N2   C6   H7
CONECT      C8     3 N2   N3   C19
CONECT      C9     3 N3   C10  C18
CONECT      C10    3 CL   C9   C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 N5   C12  C14
CONECT      C14    3 N4   C13  H14
CONECT      C15    3 N4   N5   H15
CONECT      C16    4 N5   H16 H16A H16B
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 C9   C17  H18
CONECT      C19    3 C8   C20  H19
CONECT      C20    3 C6   N6   C19
CONECT      C21    3 O    O1   N6
CONECT      C22    4 O    C23  C24  C25
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    4 C22  H24 H24A H24B
CONECT      C25    4 C22  H25 H25A H25B
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    X21             62
HETNAM     X21 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)ph
HETNAM   2 X21 enyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2
HETNAM   3 X21 -c]pyridine-1-carboxylate
FORMUL      X21    C26 H26 Cl1 N7 O2

RESIDUE   X22     72
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CB     4 CAA  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    NAX
CONECT      O      1 C
CONECT      NAX    3 C    CBI HNAX
CONECT      CBI    4 NAX  CBA  CBE  HBI
CONECT      CBA    3 CBI  OAE  NBJ
CONECT      OAE    1 CBA
CONECT      NBJ    3 CBA  CBF  CBG
CONECT      CBE    4 CBI  CAR  CAS  HBE
CONECT      CAR    4 CBE  OAF  HAR HARA
CONECT      OAF    2 CAR HOAF
CONECT      CAS    4 CBE  CAT  HAS HASA
CONECT      CAT    4 CAS  CBF  HAT HATA
CONECT      CBF    4 NBJ  CAT  CAU  HBF
CONECT      CAU    4 CBF  CAV  HAU HAUA
CONECT      CAV    4 CAU  CBG  HAV HAVA
CONECT      CBG    4 NBJ  CAV  CAZ  HBG
CONECT      CAZ    3 CBG  OAD  NAW
CONECT      OAD    1 CAZ
CONECT      NAW    3 CAZ  CBH HNAW
CONECT      CBH    4 NAW  CBC  CBB  HBH
CONECT      CBC    3 CBH  CAO  CAP
CONECT      CAO    3 CBC  CAK  HAO
CONECT      CAK    3 CAO  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAP  HAL
CONECT      CAP    3 CBC  CAL  HAP
CONECT      CBB    3 CBH  CAM  CAN
CONECT      CAM    3 CBB  CAI  HAM
CONECT      CAI    3 CAM  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAN  HAJ
CONECT      CAN    3 CBB  CAJ  HAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HNAX    1 NAX
CONECT      HBI    1 CBI
CONECT      HBE    1 CBE
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HOAF    1 OAF
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBF    1 CBF
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBG    1 CBG
CONECT     HNAW    1 NAW
CONECT      HBH    1 CBH
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
END   
HET    X22             72
HETSYN     X22 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hy
HETSYN   2 X22 droxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-car
HETSYN   3 X22 boxylic acid benzhydryl-amide
HETNAM     X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphe
HETNAM   2 X22 nylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[
HETNAM   3 X22 1,2-a]azepine-3-carboxamide
FORMUL      X22    C28 H36 N4 O4

RESIDUE   X23     73
CONECT      CAA    4 CB   HAA HAAA HAAB
CONECT      CB     4 CAA  CA   HB   HBA
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN   HNA
CONECT      C      3 CA   O    NAX
CONECT      O      1 C
CONECT      NAX    3 C    CBH HNAX
CONECT      CBH    4 NAX  CBA  CBE  HBH
CONECT      CBA    3 CBH  OAF  NBJ
CONECT      OAF    1 CBA
CONECT      NBJ    3 CBA  CBF  CBI
CONECT      CBE    4 CBH  CAR  CAS  HBE
CONECT      CAR    4 CBE  NAB  HAR HARA
CONECT      NAB    3 CAR HNAB HNAA
CONECT      CAS    4 CBE  CAT  HAS HASA
CONECT      CAT    4 CAS  CBF  HAT HATA
CONECT      CBF    4 NBJ  CAT  CAU  HBF
CONECT      CAU    4 CBF  CAV  HAU HAUA
CONECT      CAV    4 CAU  CBI  HAV HAVA
CONECT      CBI    4 NBJ  CAV  CAZ  HBI
CONECT      CAZ    3 CBI  OAE  NAW
CONECT      OAE    1 CAZ
CONECT      NAW    3 CAZ  CBG  H36
CONECT      CBG    4 NAW  CBC  CBB  H37
CONECT      CBC    3 CBG  CAO  CAP
CONECT      CAO    3 CBC  CAK  HAO
CONECT      CAK    3 CAO  CAH  HAK
CONECT      CAH    3 CAK  CAL  HAH
CONECT      CAL    3 CAH  CAP  HAL
CONECT      CAP    3 CBC  CAL  HAP
CONECT      CBB    3 CBG  CAM  CAN
CONECT      CAM    3 CBB  CAI  HAM
CONECT      CAI    3 CAM  CAG  HAI
CONECT      CAG    3 CAI  CAJ  HAG
CONECT      CAJ    3 CAG  CAN  HAJ
CONECT      CAN    3 CBB  CAJ  HAN
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HA     1 CA
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT     HNAX    1 NAX
CONECT      HBH    1 CBH
CONECT      HBE    1 CBE
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBF    1 CBF
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HBI    1 CBI
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      H36    1 NAW
CONECT      H37    1 CBG
END   
HET    X23             73
HETSYN     X23 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-am
HETSYN   2 X23 inomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carbo
HETSYN   3 X23 xylic acid benzhydryl-amide
HETNAM     X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(amino
HETNAM   2 X23 methyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,
HETNAM   3 X23 2-a]azepine-3-carboxamide
FORMUL      X23    C28 H37 N5 O3

RESIDUE   X24     75
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   O5
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      O5     2 C2   C6
CONECT      C6     3 O5   O7   N8
CONECT      O7     1 C6
CONECT      N8     3 C6   C9   H8
CONECT      C9     4 N8   C10 H91C H92C
CONECT      C10    4 C9   C11  C37  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C36  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C27
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  C28
CONECT      N21    2 C20  C22
CONECT      C22    3 N21  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C18  C22  C26
CONECT      C28    3 C20  C29  C35
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  C34
CONECT      C32    4 C31  N33 H321 H322
CONECT      N33    3 C32 H331 H332
CONECT      C34    3 C31  C35  H34
CONECT      C35    3 C28  C34  H35
CONECT      C36    4 C13  C37 H361 H362
CONECT      C37    4 C10  C36 H371 H372
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H8     1 N8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H15    1 N15
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H35    1 C35
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H34    1 C34
CONECT     H331    1 N33
CONECT     H332    1 N33
END   
HET    X24             75
HETNAM     X24 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINO
HETNAM   2 X24 LIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAM
HETNAM   3 X24 ATE
FORMUL      X24    C30 H38 N4 O3

RESIDUE   X25     52
CONECT      C      4 C1   HC1  HC2  HC3
CONECT      C1     3 C    C2   C13
CONECT      C2     3 C1   O    C14
CONECT      O      2 C2   C3
CONECT      C14    3 C2   N1   O2
CONECT      N1     2 C14  C15
CONECT      C15    3 N1   C16  N2
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N2     2 C15  O2
CONECT      O2     2 C14  N2
CONECT      C3     3 O    C13  C4
CONECT      C13    3 C1   C3   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C13  C6   O1
CONECT      O1     2 C7   C8
CONECT      C8     4 O1   C9   C12  H8
CONECT      C9     4 C8   C10 H91C H92C
CONECT      C10    4 C9   N   H101 H102
CONECT      N      3 C10  C11  H
CONECT      C11    4 N    C12 H111 H112
CONECT      C12    4 C8   C11 H121 H122
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HC3    1 C
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H      1 N
CONECT     H111    1 C11
CONECT     H112    1 C11
END   
HET    X25             52
HETNAM     X25 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzof
HETNAM   2 X25 uran-4-yl]oxy}piperidine
FORMUL      X25    C23 H23 N3 O3

RESIDUE   X2C     60
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11  H32
CONECT      N12    3 C11  C13  H30
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  C15  C21  H14
CONECT      C15    4 C13  C14  H15 H15A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C27    4 C23  H27 H27A H27B
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H30    1 N12
CONECT      H11    1 C11
CONECT      H32    1 C11
END   
HET    X2C             60
HETNAM     X2C 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)c
HETNAM   2 X2C yclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-
HETNAM   3 X2C 2-amine
FORMUL      X2C    C23 H32 N4 O1

RESIDUE   X2D     57
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  C15  C21  H14
CONECT      C15    4 C13  C14  H15 H15A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 CL23  C24
CONECT     CL23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    X2D             57
HETNAM     X2D 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropy
HETNAM   2 X2D l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-
HETNAM   3 X2D 2-amine
FORMUL      X2D    C22 H29 Cl1 N4 O1

RESIDUE   X2E     59
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C4'  H08 H08A
CONECT      O09    2 C10  C3'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N11  H11 H11A
CONECT      N11    3 C11  C13 HN11
CONECT      C13    4 N11  C14  C15  H13
CONECT      C14    4 C13  C21  H14 H14A
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  F25  C26
CONECT      F25    1 C25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 O09  C2'  C4'  H3'
CONECT      C4'    4 C08  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    X2E             59
HETNAM     X2E 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]a
HETNAM   2 X2E mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a
HETNAM   3 X2E mine
FORMUL      X2E    C22 H31 F1 N4 O1

RESIDUE   X2F     19
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   F2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      F2     1 C2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    X2F             19
HETNAM     X2F 2-DEOXY-2-FLUORO XYLOPYRANOSE
FORMUL      X2F    C5 H9 F1 O4

RESIDUE   X2K     34
CONECT      CAB    4 CAN HAB1 HAB2 HAB3
CONECT      CAN    3 CAB  CAH  CAO
CONECT      CAH    3 CAN  CAL  HAH
CONECT      CAL    3 CAH  CAA  NAJ
CONECT      CAA    4 CAL HAA1 HAA2 HAA3
CONECT      NAJ    3 CAL  CAO  HAJ
CONECT      CAO    3 CAN  NAJ  CAE
CONECT      CAE    3 CAO  CAQ  HAE
CONECT      CAQ    3 CAE  CAS  CAP
CONECT      CAS    3 CAQ  CAI  CAR
CONECT      CAI    3 CAS  CAM  HAI
CONECT      CAM    3 CAI  NAC  CAF
CONECT      NAC    3 CAM HAC1 HAC2
CONECT      CAF    3 CAM  CAG  HAF
CONECT      CAG    3 CAF  CAR  HAG
CONECT      CAR    3 CAS  CAG  NAK
CONECT      NAK    3 CAR  CAP  HAK
CONECT      CAP    3 CAQ  NAK  OAD
CONECT      OAD    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAH    1 CAH
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 NAJ
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAK    1 NAK
END   
HET    X2K             34
HETNAM     X2K (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methyliden
HETNAM   2 X2K e]-1,3-dihydro-2H-indol-2-one
FORMUL      X2K    C15 H15 N3 O1

RESIDUE   X2L     34
CONECT      CAH    3 CAO  CAQ  HAH
CONECT      CAO    3 CAH  CAM  HAO
CONECT      CAM    3 CAO  OAB  CAP
CONECT      OAB    2 CAM  CAA
CONECT      CAP    3 CAM  CAI  HAP
CONECT      CAI    3 CAP  CAQ  HAI
CONECT      CAQ    3 CAH  CAI  CAF
CONECT      CAF    3 CAQ  CAS  HAF
CONECT      CAS    3 CAF  CAU  CAR
CONECT      CAU    3 CAS  CAK  CAT
CONECT      CAK    3 CAU  CAN  HAK
CONECT      CAN    3 CAK  CAG  NAB
CONECT      CAG    3 CAN  CAJ  HAG
CONECT      CAJ    3 CAG  CAT  HAJ
CONECT      CAT    3 CAU  CAJ  NAL
CONECT      CAA    4 OAB HAA1 HAA2 HAA3
CONECT      NAL    3 CAT  CAR  HAL
CONECT      CAR    3 CAS  NAL  OAA
CONECT      NAB    3 CAN HAB1 HAB2
CONECT      OAA    1 CAR
CONECT      HAH    1 CAH
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAJ    1 CAJ
CONECT      HAL    1 NAL
END   
HET    X2L             34
HETNAM     X2L (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYD
HETNAM   2 X2L RO-2H-INDOL-2-ONE
FORMUL      X2L    C16 H14 N2 O2

RESIDUE   X2M     32
CONECT      C3     3 C5   O4   N1
CONECT      C5     3 C3   C7   C19
CONECT      C6     3 C7   C11  N1
CONECT      C7     3 C5   C6   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C19    3 C5   C21  H19
CONECT      C21    3 C19  C26  N22
CONECT      O4     1 C3
CONECT      N1     3 C3   C6   H1
CONECT      C26    3 C21  C25  CAB
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  N22  CAA
CONECT      N22    3 C21  C24  H22
CONECT      CAB    4 C26 HAB1 HAB2 HAB3
CONECT      CAA    4 C24 HAA1 HAA2 HAA3
CONECT      H1     1 N1
CONECT      H19    1 C19
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H22    1 N22
CONECT      H25    1 C25
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
END   
HET    X2M             32
HETNAM     X2M (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-D
HETNAM   2 X2M IHYDRO-2H-INDOL-2-ONE
FORMUL      X2M    C15 H14 N2 O1

RESIDUE   X2N     93
CONECT      CAA    4 CAU HAA1 HAA2 HAA3
CONECT      CAB    4 CBQ HAB1 HAB2 HAB3
CONECT      OAC    1 CBP
CONECT      OAD    2 CBQ  HAD
CONECT      FAE    1 CBI
CONECT      FAF    1 CAP
CONECT      CAG    3 CAP  CBI  HAG
CONECT      CAH    3 CAJ  CBK  HAH
CONECT      CAI    3 CAK  CBK  HAI
CONECT      CAJ    3 CAH  CBL  HAJ
CONECT      CAK    3 CAI  CBL  HAK
CONECT      CAL    3 CAN  CBM  HAL
CONECT      CAM    3 CAO  CBM  HAM
CONECT      CAN    3 CAL  CBN  HAN
CONECT      CAO    3 CAM  CBN  HAO
CONECT      CAP    3 FAF  CAG  CBO
CONECT      CAQ    3 NBD  NBE  HAQ
CONECT      CAR    3 CBI  CBJ  C2
CONECT      CAS    3 NBD  NBV  HAS
CONECT      CAT    3 NBF  NBW  HAT
CONECT      CAU    4 CAA  CBS HAU1 HAU2
CONECT      CAV    4 C2   C7  HAV1 HAV2
CONECT      CAW    4 CAY  NBT HAW1 HAW2
CONECT      CAX    4 CAZ  NBT HAX1 HAX2
CONECT      CAY    4 CAW  NBU HAY1 HAY2
CONECT      CAZ    4 CAX  NBU HAZ1 HAZ2
CONECT      CBB    4 OBG  C7  HBB1 HBB2
CONECT      CBC    4 NBV  C2  HBC1 HBC2
CONECT      NBD    2 CAQ  CAS
CONECT      NBE    2 CAQ  NBV
CONECT      NBF    2 CAT  NBX
CONECT      OBG    2 CBB  CBK
CONECT      OBH    2 C2   C32
CONECT      CBI    3 FAE  CAG  CAR
CONECT      CBJ    3 CAR  CBO  HBJ
CONECT      CBK    3 CAH  CAI  OBG
CONECT      CBL    3 CAJ  CAK  NBT
CONECT      CBM    3 CAL  CAM  NBU
CONECT      CBN    3 CAN  CAO  NBW
CONECT      CBO    3 CAP  CBJ  HBO
CONECT      CBP    3 OAC  NBW  NBX
CONECT      CBQ    4 CAB  OAD  CBS  HBQ
CONECT      CBS    4 CAU  CBQ  NBX  HBS
CONECT      NBT    3 CAW  CAX  CBL
CONECT      NBU    3 CAY  CAZ  CBM
CONECT      NBV    3 CAS  CBC  NBE
CONECT      NBW    3 CAT  CBN  CBP
CONECT      NBX    3 NBF  CBP  CBS
CONECT      C2     4 CAR  CAV  CBC  OBH
CONECT      C32    4 OBH  C7  H321 H322
CONECT      C7     4 CAV  CBB  C32  H7
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HBQ    1 CBQ
CONECT      HAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAN    1 CAN
CONECT      HAM    1 CAM
CONECT      HAO    1 CAO
CONECT      HBO    1 CBO
CONECT      HAQ    1 CAQ
CONECT      HBJ    1 CBJ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HBS    1 CBS
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      H7     1 C7
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    X2N             93
HETNAM     X2N POSACONAZOLE
FORMUL      X2N    C37 H42 F2 N8 O4

RESIDUE   X2O     49
CONECT      CAL    3 CAH  CAT  HAL
CONECT      CAH    3 CAL  CAF  HAH
CONECT      CAF    3 CAH  CAI  HAF
CONECT      CAI    3 CAF  CAM  HAI
CONECT      CAM    3 CAI  CAT  HAM
CONECT      CAT    3 CAL  CAM  CAX
CONECT      CAX    4 CAT  SAR  CAW  CAU
CONECT      SAR    2 CAX  CB
CONECT      CB     4 SAR  CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   HN1  HN2
CONECT      CAW    4 CAX  CAB  CAP  HAW
CONECT      CAB    4 CAW HAB1 HAB2 HAB3
CONECT      CAP    4 CAW  CAA HAP1 HAP2
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      CAU    3 CAX  CAN  CAO
CONECT      CAN    3 CAU  CAJ  HAN
CONECT      CAJ    3 CAN  CAG  HAJ
CONECT      CAG    3 CAJ  CAK  HAG
CONECT      CAK    3 CAG  CAO  HAK
CONECT      CAO    3 CAU  CAK  HAO
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAI    1 CAI
CONECT      HAM    1 CAM
CONECT      HAW    1 CAW
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HXT    1 OXT
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
END   
HET    X2O             49
HETSYN     X2O S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE
HETNAM     X2O (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFAN
HETNAM   2 X2O YL-PROPANOIC ACID
FORMUL      X2O    C20 H25 N1 O2 S1

RESIDUE   X2W     29
CONECT      CA     4 CB   C    N1   HA
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     4 CB   C3  HG1C HG2C
CONECT      C3     3 CG   O2   OE2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      C1     3 O1   N1   C2
CONECT      O1     1 C1
CONECT      P      4 O2P  O1P  O3P  OE2
CONECT      O2P    2 P    H2P
CONECT      O1P    1 P
CONECT      O3P    2 P    H3P
CONECT      N1     3 CA   C1   H1
CONECT      C2     4 C1  H21C H22C H23C
CONECT      O2     1 C3
CONECT      OE2    2 C3   P
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      H1     1 N1
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT      HXT    1 OXT
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
xxCONECT      H3P    1 O3P
xxCONECT      H2P    1 O2P
END   
HET    X2W             29
HETSYN     X2W N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE
HETNAM     X2W N-ACETYL-L-GLUTAMYL 5-PHOSPHATE
FORMUL      X2W    C7 H12 N1 O8 P1

RESIDUE   X32     67
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   C7
CONECT      C7     4 C4   O8   H7   H7A
CONECT      O8     2 C7   C9
CONECT      C9     3 O8   O22  N10
CONECT      O22    1 C9
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  P12  H11 H11A
CONECT      P12    4 C11  O24  O23  N13
CONECT      O24    1 P12
CONECT      O23    2 P12 HO23
CONECT      N13    3 P12  C14 HN13
CONECT      C14    4 N13  C15  C25  H14
CONECT      C15    3 C14  O29  N16
CONECT      O29    1 C15
CONECT      C25    4 C14  C26  H25 H25A
CONECT      C26    4 C25  C27  C28  H26
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C26  H28 H28A H28B
CONECT      N16    3 C15  C17 HN16
CONECT      C17    4 N16  C18  C30  H17
CONECT      C18    3 C17  O37  O19
CONECT      O37    1 C18
CONECT      C30    4 C17  C31  H30 H30A
CONECT      C31    3 C30  C36  C32
CONECT      C36    3 C31  C35  H36
CONECT      C32    3 C31  C33  H32
CONECT      C35    3 C36  C34  H35
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      O19    2 C18 HO19
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
xxCONECT     HO23    1 O23
CONECT     HN13    1 N13
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H36    1 C36
CONECT      H32    1 C32
CONECT      H35    1 C35
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     HO19    1 O19
END   
HET    X32             67
HETNAM     X32 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho
HETNAM   2 X32 sphoryl]-L-leucyl-L-phenylalanine
FORMUL      X32    C24 H32 N3 O7 P1

RESIDUE   X35     30
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    X35             30
HETNAM     X35 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri
HETNAM   2 X35 din-3-yl)methanone
FORMUL      X35    C12 H12 N4 O1 S1

RESIDUE   X36     34
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    X36             34
HETNAM     X36 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)metha
HETNAM   2 X36 none
FORMUL      X36    C16 H13 N3 O1 S1

RESIDUE   X37     57
CONECT      N1     3 C2   C21  C22
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   N5   C9   C20
CONECT      N5     4 C4   HN5 HN5A HN5B
CONECT      C9     4 C4   C10  H9   H9A
CONECT      C10    3 C9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C16
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      C16    4 C13  C17  C18  C19
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C16  H18 H18A H18B
CONECT      C19    4 C16  H19 H19A H19B
CONECT      C20    4 C4   C21  H20 H20A
CONECT      C21    4 N1   C20  H21 H21A
CONECT      C22    3 N1   N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  C31
CONECT      N27    3 C26  C29 HN27
CONECT      C29    3 N27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C22  C26  C30
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT     HN5B    1 N5
CONECT     HN27    1 N27
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    X37             57
HETNAM     X37 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-
HETNAM   2 X37 yl)piperidin-4-aminium
FORMUL      X37    C22 H30 N5 1+

RESIDUE   X39     48
CONECT      N1     3 C2   C10  C22
CONECT      C2     4 N1   C3  H21C H22C
CONECT      C3     4 C2   C4  H31C H32C
CONECT      C4     4 C3   N5   C9   C11
CONECT      N5     3 C4  H51N H52N
CONECT      C9     4 C4   C10 H91C H92C
CONECT      C10    4 N1   C9  H101 H102
CONECT      C11    3 C4   O12  N13
CONECT      O12    1 C11
CONECT      N13    3 C11  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  CL1  C20
CONECT      CL1    1 C18
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C15  C20  H21
CONECT      C22    3 N1   N23  C31
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  N25  H24
CONECT      N25    2 C24  C26
CONECT      C26    3 N25  N27  C31
CONECT      N27    3 C26  C29  H27
CONECT      C29    3 N27  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C22  C26  C30
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H51N    1 N5
CONECT     H52N    1 N5
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H27    1 N27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    X39             48
HETNAM     X39 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDI
HETNAM   2 X39 N-4-YL)PIPERIDINE-4-CARBOXAMIDE
FORMUL      X39    C19 H21 Cl1 N6 O1

RESIDUE   X3A     33
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C9
CONECT      C9     3 N8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C16  C20  H21
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    X3A             33
HETNAM     X3A [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl
HETNAM   2 X3A )methanone
FORMUL      X3A    C15 H12 N4 O1 S1

RESIDUE   X3J     30
CONECT      C'     3 O1'  O2'  C1
CONECT      O1'    2 C'   H1'
CONECT      O2'    1 C'
CONECT      C1     4 C'   CAP H11C H12C
CONECT      C3     4 N3   C4  H31C H32C
CONECT      N3     3 C3  H31N H32N
CONECT      O3     2 CAP  H3
CONECT      CM3    3 O3'  CAP  OAF
CONECT      O3'    2 CM3  H3'
CONECT      C4     4 C3   N4  H41C H42C
CONECT      N4     3 C4   C4'  H4
CONECT      C4'    3 N4   O4   CM4
CONECT      CAP    4 C1   O3   CM3  CM4
CONECT      O4     1 C4'
CONECT      CM4    4 C4'  CAP HM41 HM42
CONECT      OAF    1 CM3
CONECT      H1'    1 O1'
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H31N    1 N3
CONECT     H32N    1 N3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H3     1 O3
CONECT      H3'    1 O3'
CONECT      H4     1 N4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
END   
HET    X3J             30
HETSYN     X3J 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
HETNAM     X3J (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBU
HETNAM   2 X3J TANEDIOIC ACID
FORMUL      X3J    C8 H14 N2 O6

RESIDUE   X3X     30
CONECT      O3     2 C3   H1
CONECT      C3     4 O3   C2   H2   H3
CONECT      C2     4 C3   O2   C1   H4
CONECT      O2     2 C2   H5
CONECT      C1     4 C2   O1   H6   H7
CONECT      O1     2 C1   PAO
CONECT      PAO    4 O1   OAF  OAA  O6
CONECT      OAF    2 PAO  H8
CONECT      OAA    1 PAO
CONECT      O6     2 PAO  C6
CONECT      C6     4 O6   C5   H9   H10
CONECT      C5     4 C6   O5   C4   H11
CONECT      O5     2 C5   H12
CONECT      C4     4 C5   O4   H13  H14
CONECT      O4     2 C4   H15
CONECT      H1     1 O3
CONECT      H2     1 C3
CONECT      H3     1 C3
CONECT      H4     1 C2
CONECT      H5     1 O2
CONECT      H6     1 C1
CONECT      H7     1 C1
CONECT      H8     1 OAF
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 O5
CONECT      H13    1 C4
CONECT      H14    1 C4
CONECT      H15    1 O4
END   
HET    X3X             30
HETSYN     X3X diglycerolphosphate
HETNAM     X3X bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate
FORMUL      X3X    C6 H15 O8 P1

RESIDUE   X40     38
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    2 C14  C15
CONECT      N04    3 C07 HN04 HN0A
CONECT      N05    3 S25 HN05 HN0B
CONECT      C06    3 C07  C10  S24
CONECT      C07    3 N01  N04  C06
CONECT      C08    3 N01  N02  S24
CONECT      C09    3 N02  C16  C20
CONECT      C10    3 C06  C11  O21
CONECT      C11    3 C10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 N03  C13  H14
CONECT      C15    3 N03  C11  H15
CONECT      C16    3 C09  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S25
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C09  C19  H20
CONECT      O21    1 C10
CONECT      O22    1 S25
CONECT      O23    1 S25
CONECT      S24    2 C06  C08
CONECT      S25    4 N05  C18  O22  O23
CONECT     HN02    1 N02
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT     HN05    1 N05
CONECT     HN0B    1 N05
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    X40             38
HETNAM     X40 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a
HETNAM   2 X40 mino}benzenesulfonamide
FORMUL      X40    C15 H13 N5 O3 S2

RESIDUE   X41     98
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    3 C11  C13  H21
CONECT      C13    3 C12  C14  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  H29  H30  H31
CONECT      O7     2 C2   C18
CONECT      C18    3 O7   O8   C19
CONECT      O8     1 C18
CONECT      C19    4 C18  C20  H32  H33
CONECT      C20    4 C19  C21  H34  H35
CONECT      C21    4 C20  C22  H36  H37
CONECT      C22    4 C21  C23  H38  H39
CONECT      C23    4 C22  C24  H40  H41
CONECT      C24    4 C23  C25  H42  H43
CONECT      C25    4 C24  C26  H44  H45
CONECT      C26    4 C25  C27  H46  H47
CONECT      C27    4 C26  C28  H48  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C30    4 C29  C31  H54  H55
CONECT      C31    4 C30  H56  H57  H58
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C19
CONECT      H33    1 C19
CONECT      H34    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C22
CONECT      H39    1 C22
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H54    1 C30
CONECT      H55    1 C30
CONECT      H56    1 C31
CONECT      H57    1 C31
CONECT      H58    1 C31
END   
HET    X41             98
HETNAM     X41 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X41    C31 H58 O8 P1 1-

RESIDUE   X42     39
CONECT      N01    2 C06  C07
CONECT      N02    3 C07  C08 HN02
CONECT      N03    3 C06 HN03 HN0A
CONECT      N04    3 S26 HN04 HN0B
CONECT      C05    3 C06  C09  S25
CONECT      C06    3 N01  N03  C05
CONECT      C07    3 N01  N02  S25
CONECT      C08    3 N02  C16  C20
CONECT      C09    3 C05  C10  O21
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F24
CONECT      C15    3 C10  C14  H15
CONECT      C16    3 C08  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  S26
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C08  C19  H20
CONECT      O21    1 C09
CONECT      O22    1 S26
CONECT      O23    1 S26
CONECT      F24    1 C14
CONECT      S25    2 C05  C07
CONECT      S26    4 N04  C18  O22  O23
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    X42             39
HETNAM     X42 4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}
HETNAM   2 X42 benzenesulfonamide
FORMUL      X42    C16 H13 F1 N4 O3 S2

RESIDUE   X43     41
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N17
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    3 N15  C20  C24
CONECT      N17    3 C8   O18  O19
CONECT      O18    1 N17
CONECT      O19    1 N17
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  S25
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C23  H24
CONECT      S25    4 C22  O26  O27  N28
CONECT      O26    1 S25
CONECT      O27    1 S25
CONECT      N28    3 S25 HN28 HN2A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     HN28    1 N28
CONECT     HN2A    1 N28
END   
HET    X43             41
HETNAM     X43 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b
HETNAM   2 X43 enzenesulfonamide
FORMUL      X43    C16 H13 N5 O5 S2

RESIDUE   X44     44
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    3 C07 HN03 HN0A
CONECT      N04    3 S28 HN04 HN0B
CONECT      N05    3 S29 HN05 HN0C
CONECT      C06    3 C07  C10  S27
CONECT      C07    3 N01  N03  C06
CONECT      C08    3 N01  N02  S27
CONECT      C09    3 N02  C12  C16
CONECT      C10    3 C06  C11  O22
CONECT      C11    3 C10  C17  C21
CONECT      C12    3 C09  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  S28
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C09  C15  H16
CONECT      C17    3 C11  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S29
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C11  C20  H21
CONECT      O22    1 C10
CONECT      O23    1 S28
CONECT      O24    1 S28
CONECT      O25    1 S29
CONECT      O26    1 S29
CONECT      S27    2 C06  C08
CONECT      S28    4 N04  C14  O23  O24
CONECT      S29    4 N05  C19  O25  O26
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN0A    1 N03
CONECT     HN04    1 N04
CONECT     HN0B    1 N04
CONECT     HN05    1 N05
CONECT     HN0C    1 N05
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    X44             44
HETNAM     X44 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]ami
HETNAM   2 X44 no}benzenesulfonamide
FORMUL      X44    C16 H15 N5 O5 S3

RESIDUE   X45     51
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      N1     3 C10  C11  C12
CONECT      O1     2 C7   C8
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C9   C11
CONECT      O2     1 C10
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C11  HN3 HN3A
CONECT      C4     3 C3   C5   C9
CONECT      N4     2 C22  C23
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 O1   C2   C6
CONECT      C8     4 O1   H8   H8A  H8B
CONECT      C9     4 N2   C4   C10  C13
CONECT      C10    3 N1   O2   C9
CONECT      C11    3 N1   N2   N3
CONECT      C12    4 N1   H12 H12A H12B
CONECT      C13    3 C9   C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  C19
CONECT      C18    3 C13  C17  H18
CONECT      C19    3 C17  C20  C23
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 N4   C21  H22
CONECT      C23    3 N4   C19  H23
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    X45             51
HETNAM     X45 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3
HETNAM   2 X45 -pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
FORMUL      X45    C23 H22 N4 O2

RESIDUE   X46     38
CONECT      C1     3 C2   C5   H1
CONECT      N1     2 C13  C14
CONECT      S1     2 C12  C14
CONECT      C2     3 C1   C3   O6
CONECT      N2     3 C13  HN2 HN2A
CONECT      C3     3 C2   C10  H3
CONECT      N3     3 C14  C15  HN3
CONECT      O3     1 C11
CONECT      C4     3 C5   C10  H4
CONECT      C5     3 C1   C4   H5
CONECT      O6     2 C2   C7
CONECT      C7     4 O6   H7   H7A  H7B
CONECT      C10    3 C3   C4   C11
CONECT      C11    3 O3   C10  C12
CONECT      C12    3 S1   C11  C13
CONECT      C13    3 N1   N2   C12
CONECT      C14    3 N1   S1   N3
CONECT      C15    3 N3   C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
END   
HET    X46             38
HETNAM     X46 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphe
HETNAM   2 X46 nyl)methanone
FORMUL      X46    C17 H15 N3 O2 S1

RESIDUE   X48     23
CONECT      O      1 C
CONECT      C      3 O    N    C1
CONECT      N      2 C    C4
CONECT      C4     3 N    C3   C5
CONECT      C3     4 C4   C2   H1   H2
CONECT      C2     3 C3   C1   H3
CONECT      C1     3 C    C2   O1
CONECT      O1     2 C1   H4
CONECT      C5     3 C4   C10  C6
CONECT      C10    3 C5   C9   H5
CONECT      C9     3 C10  C8   H6
CONECT      C8     3 C9   C7   H7
CONECT      C7     3 C8   C6   H8
CONECT      C6     3 C5   C7   H9
CONECT      H1     1 C3
CONECT      H2     1 C3
CONECT      H3     1 C2
CONECT      H4     1 O1
CONECT      H5     1 C10
CONECT      H6     1 C9
CONECT      H7     1 C8
CONECT      H8     1 C7
CONECT      H9     1 C6
END   
HET    X48             23
HETNAM     X48 3-hydroxy-6-phenylpyridin-2(5H)-one
FORMUL      X48    C11 H9 N1 O2

RESIDUE   X4A     25
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4A  O4'  C3'
CONECT      O4A    2 C4'  H4A
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  O1A  C2'  H1'
CONECT      O1A    2 C1'  H1A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4A    1 O4A
CONECT      H1'    1 C1'
CONECT      H1A    1 O1A
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT     HO3'    1 O3'
END   
HET    X4A             25
HETNAM     X4A [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL
HETNAM   2 X4A  DIHYDROGEN PHOSPHATE
FORMUL      X4A    C5 H11 O8 P1

RESIDUE   X4B     32
CONECT      N01    3 C11 H101 H201
CONECT      N02    3 C07  C12 HN02
CONECT      N03    2 C14  C15
CONECT      N04    3 C10  O19  O20
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N02  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10 CL21
CONECT      C10    3 N04  C05  C09
CONECT      C11    3 N01  C06  O18
CONECT      C12    4 N02  C13 H112 H212
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N03  C13  H14
CONECT      C15    3 N03  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    1 N04
CONECT      O20    1 N04
CONECT     CL21    1 C09
CONECT     H101    1 N01
CONECT     H201    1 N01
CONECT     HN02    1 N02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    X4B             32
HETNAM     X4B 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
FORMUL      X4B    C13 H11 Cl1 N4 O3

RESIDUE   X4S     71
CONECT      O21    2 C21 HO21
CONECT      C21    4 O21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  H51 H51A
CONECT      O51    2 C51  C11
CONECT      C11    4 C21  O51  S42  H11
CONECT      S42    2 C11  C42
CONECT      C42    4 S42  C32  C52  H42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C52    4 C42  O52  H52 H52A
CONECT      O52    2 C52  C12
CONECT      C12    4 C22  O52  S43  H12
CONECT      S43    2 C12  C43
CONECT      C43    4 S43  C33  C53  H43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C53    4 C43  O53  H53 H53A
CONECT      O53    2 C53  C13
CONECT      C13    4 C23  O53  S13  H13
CONECT      S13    2 C13  C44
CONECT      C44    4 S13  C54  C34  H44
CONECT      C54    4 C44  O54  H54 H54A
CONECT      O54    2 C54  C14
CONECT      C14    4 O54  O14  C24  H14
CONECT      O14    2 C14 HO14
CONECT      C24    4 C14  O24  C34  H24
CONECT      O24    2 C24 HO24
CONECT      C34    4 C44  C24  O34  H34
CONECT      O34    2 C34 HO34
CONECT     HO21    1 O21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H11    1 C11
CONECT      H42    1 C42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H12    1 C12
CONECT      H43    1 C43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H13    1 C13
CONECT      H44    1 C44
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H14    1 C14
CONECT     HO14    1 O14
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H34    1 C34
CONECT     HO34    1 O34
END   
HET    X4S             71
HETSYN     X4S thio-linked xylotetraose
HETNAM     X4S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl
HETNAM   2 X4S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-
HETNAM   3 X4S D-xylopyranose
FORMUL      X4S    C20 H34 O14 S3

RESIDUE   X4Z     63
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   N6
CONECT      C3     3 C1   N7   N8
CONECT      C4     4 C1   N9  H41C H42C
CONECT      C5     4 C2   N9   C10  C11
CONECT      N6     2 C2   N8
CONECT      N7     2 C3   C12
CONECT      N8     2 C3   N6
CONECT      N9     3 C4   C5   C13
CONECT      C10    4 C5  H101 H102 H103
CONECT      C11    4 C5  H111 H112 H113
CONECT      C12    3 N7   C14  N15
CONECT      C13    3 N9   N16  O17
CONECT      C14    3 C12  C18  S19
CONECT      N15    2 C12  C20
CONECT      N16    3 C13  C21  H16
CONECT      O17    1 C13
CONECT      C18    3 C14  N22  C23
CONECT      S19    2 C14  C24
CONECT      C20    3 N15  N22  C25
CONECT      C21    4 N16  C26  C27  H21
CONECT      N22    2 C18  C20
CONECT      C23    3 C18  C24  H23
CONECT      C24    3 S19  C23  H24
CONECT      C25    4 C20 H251 H252 H253
CONECT      C26    3 C21  C28  C29
CONECT      C27    4 C21  N30 H271 H272
CONECT      C28    3 C26  C31  H28
CONECT      C29    3 C26  C32  H29
CONECT      N30    3 C27  C34  C35
CONECT      C31    3 C28  C33  H31
CONECT      C32    3 C29  C33  H32
CONECT      C33    3 C31  C32  H33
CONECT      C34    4 N30 H341 H342 H343
CONECT      C35    4 N30 H351 H352 H353
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H16    1 N16
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      H33    1 C33
END   
HET    X4Z             63
HETSYN     X4Z PF-0375830
HETNAM     X4Z (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMET
HETNAM   2 X4Z HYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-
HETNAM   3 X4Z DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE
FORMUL      X4Z    C25 H28 N8 O1 S1

RESIDUE   X55     39
CONECT      CAA    4 OAN  HAA HAAA HAAB
CONECT      OAB    1 CAP
CONECT      OAC    2 CAR HOAC
CONECT     BRAD    1 CAS
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    3 CAG  CAQ  HAI
CONECT      CAJ    3 CAR  CAS  HAJ
CONECT      CAK    3 CAT  CAU  HAK
CONECT      CAL    4 SAO  CAP  HAL HALA
CONECT      CAM    4 CAQ  NAW  HAM HAMA
CONECT      OAN    2 CAA  CAT
CONECT      SAO    2 CAL  CAV
CONECT      CAP    3 OAB  CAL  NAW
CONECT      CAQ    3 CAH  CAI  CAM
CONECT      CAR    3 OAC  CAJ  CAT
CONECT      CAS    3BRAD  CAJ  CAU
CONECT      CAT    3 CAK  OAN  CAR
CONECT      CAU    3 CAK  CAS  CAV
CONECT      CAV    4 SAO  CAU  NAW  HAV
CONECT      NAW    3 CAM  CAP  CAV
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HOAC    1 OAC
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAV    1 CAV
END   
HET    X55             39
HETNAM     X55 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3
HETNAM   2 X55 -thiazolidin-4-one
FORMUL      X55    C17 H16 Br1 N1 O3 S1

RESIDUE   X5S     88
CONECT      O21    2 C21 HO21
CONECT      C21    4 O21  C31  C11  H21
CONECT      C31    4 C21  O31  C41  H31
CONECT      O31    2 C31 HO31
CONECT      C41    4 C31  O41  C51  H41
CONECT      O41    2 C41 HO41
CONECT      C51    4 C41  O51  H51 H51A
CONECT      O51    2 C51  C11
CONECT      C11    4 C21  O51  S42  H11
CONECT      S42    2 C11  C42
CONECT      C42    4 S42  C32  C52  H42
CONECT      C32    4 C42  O32  C22  H32
CONECT      O32    2 C32 HO32
CONECT      C22    4 C32  O22  C12  H22
CONECT      O22    2 C22 HO22
CONECT      C52    4 C42  O52  H52 H52A
CONECT      O52    2 C52  C12
CONECT      C12    4 C22  O52  S43  H12
CONECT      S43    2 C12  C43
CONECT      C43    4 S43  C33  C53  H43
CONECT      C33    4 C43  O33  C23  H33
CONECT      O33    2 C33 HO33
CONECT      C23    4 C33  O23  C13  H23
CONECT      O23    2 C23 HO23
CONECT      C53    4 C43  O53  H53 H53A
CONECT      O53    2 C53  C13
CONECT      C13    4 C23  O53  S13  H13
CONECT      S13    2 C13  C44
CONECT      C44    4 S13  C34  C54  H44
CONECT      C34    4 C44  O34  C24  H34
CONECT      O34    2 C34 HO34
CONECT      C24    4 C34  O24  C14  H24
CONECT      O24    2 C24 HO24
CONECT      C54    4 C44  O54  H54 H54A
CONECT      O54    2 C54  C14
CONECT      C14    4 C24  O54  S45  H14
CONECT      S45    2 C14  C45
CONECT      C45    4 S45  C55  C35  H45
CONECT      C55    4 C45  O55  H55 H55A
CONECT      O55    2 C55  C15
CONECT      C15    4 O55  O15  C25  H15
CONECT      O15    2 C15 HO15
CONECT      C25    4 C15  O25  C35  H25
CONECT      O25    2 C25 HO25
CONECT      C35    4 C45  C25  O35  H35
CONECT      O35    2 C35 HO35
CONECT     HO21    1 O21
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H41    1 C41
CONECT     HO41    1 O41
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H11    1 C11
CONECT      H42    1 C42
CONECT      H32    1 C32
CONECT     HO32    1 O32
CONECT      H22    1 C22
CONECT     HO22    1 O22
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H12    1 C12
CONECT      H43    1 C43
CONECT      H33    1 C33
CONECT     HO33    1 O33
CONECT      H23    1 C23
CONECT     HO23    1 O23
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H13    1 C13
CONECT      H44    1 C44
CONECT      H34    1 C34
CONECT     HO34    1 O34
CONECT      H24    1 C24
CONECT     HO24    1 O24
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H14    1 C14
CONECT      H45    1 C45
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H15    1 C15
CONECT     HO15    1 O15
CONECT      H25    1 C25
CONECT     HO25    1 O25
CONECT      H35    1 C35
CONECT     HO35    1 O35
END   
HET    X5S             88
HETSYN     X5S thio-linked xylopentaose
HETNAM     X5S beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl
HETNAM   2 X5S -(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-
HETNAM   3 X5S D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranose
FORMUL      X5S    C25 H42 O17 S4

RESIDUE   X62     31
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    2 C16  C17
CONECT      N05    3 C11  O19  O20
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11 CL21
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O18
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  N04 CL22
CONECT      C17    3 N04  C14  H17
CONECT      O18    1 C12
CONECT      O19    1 N05
CONECT      O20    1 N05
CONECT     CL21    1 C10
CONECT     CL22    1 C16
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    X62             31
HETNAM     X62 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-ni
HETNAM   2 X62 trobenzamide
FORMUL      X62    C12 H9 Cl2 N5 O3

RESIDUE   X63     42
CONECT      N01    3 C10  C15 HN01
CONECT      N02    3 C14 H102 H202
CONECT      N03    2 C17  C18
CONECT      N04    2 C18  C19
CONECT      N05    3 C12  C20 HN05
CONECT      N06    3 C18 H106 H206
CONECT      N07    3 C13  O24  O25
CONECT      C08    3 C09  C13  H08
CONECT      C09    3 C08  C10  C14
CONECT      C10    3 N01  C09  C11
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N05  C11  C13
CONECT      C13    3 N07  C08  C12
CONECT      C14    3 N02  C09  O22
CONECT      C15    4 N01  C16 H115 H215
CONECT      C16    3 C15  C17  C19
CONECT      C17    3 N03  C16  H17
CONECT      C18    3 N03  N04  N06
CONECT      C19    3 N04  C16  H19
CONECT      C20    4 N05  C21 H120 H220
CONECT      C21    4 C20  O23 H121 H221
CONECT      O22    1 C14
CONECT      O23    2 C21 HO23
CONECT      O24    1 N07
CONECT      O25    1 N07
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     HN05    1 N05
CONECT     H106    1 N06
CONECT     H206    1 N06
CONECT      H08    1 C08
CONECT      H11    1 C11
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     HO23    1 O23
END   
HET    X63             42
HETNAM     X63 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxye
HETNAM   2 X63 thyl)amino]-5-nitrobenzamide
FORMUL      X63    C14 H17 N7 O4

RESIDUE   X64     41
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    3 C07 H103 H203
CONECT      N04    3 S28 H104 H204
CONECT      N05    3 C12  O25  O26
CONECT      C06    3 C07  C10  S27
CONECT      C07    3 N01  N03  C06
CONECT      C08    3 N01  N02  S27
CONECT      C09    3 N02  C17  C21
CONECT      C10    3 C06  C11  O22
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 N05  C11  C13
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C09  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  S28
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C09  C20  H21
CONECT      O22    1 C10
CONECT      O23    1 S28
CONECT      O24    1 S28
CONECT      O25    1 N05
CONECT      O26    1 N05
CONECT      S27    2 C06  C08
CONECT      S28    4 N04  C19  O23  O24
CONECT     HN02    1 N02
CONECT     H103    1 N03
CONECT     H203    1 N03
CONECT     H104    1 N04
CONECT     H204    1 N04
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    X64             41
HETNAM     X64 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}b
HETNAM   2 X64 enzenesulfonamide
FORMUL      X64    C16 H13 N5 O5 S2

RESIDUE   X65     38
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C14  HN7
CONECT      N8     3 C3   O9   O10
CONECT      O9     1 N8
CONECT      O10    1 N8
CONECT      C11    3 C5   N12  O13
CONECT      N12    3 C11 H112 H212
CONECT      O13    1 C11
CONECT      C14    4 N7   C18 H114 H214
CONECT      C15    3 C16  C20  S21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      S21    4 C15  O22  O23  N24
CONECT      O22    1 S21
CONECT      O23    1 S21
CONECT      N24    3 S21 H124 H224
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT     H112    1 N12
CONECT     H212    1 N12
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H124    1 N24
CONECT     H224    1 N24
END   
HET    X65             38
HETNAM     X65 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
FORMUL      X65    C14 H14 N4 O5 S1

RESIDUE   X66     25
CONECT      N1     2 C2   C15
CONECT      C2     3 N1   N3   N4
CONECT      N3     3 C2  H1N3 H2N3
CONECT      N4     2 C2   C5
CONECT      C5     3 N4   C6   N14
CONECT      C6     3 C5   C7   C13
CONECT      C7     3 C6   O8   C9
CONECT      O8     2 C7   HO8
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O12  C13
CONECT      O12    2 C11 HO12
CONECT      C13    3 C6   C11  H13
CONECT      N14    2 C5   C15
CONECT      C15    3 N1   N14  N16
CONECT      N16    3 C15 H116 H216
CONECT     H1N3    1 N3
CONECT     H2N3    1 N3
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H116    1 N16
CONECT     H216    1 N16
END   
HET    X66             25
HETNAM     X66 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
FORMUL      X66    C9 H9 N5 O2

RESIDUE   X67     24
CONECT      C1     3 N2   N3   N16
CONECT      N2     3 C1  H1N2 H2N2
CONECT      N3     2 C1   C4
CONECT      C4     3 N3   C5   N13
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   F8   C9
CONECT      F8     1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  O12
CONECT      O12    2 C11 HO12
CONECT      N13    2 C4   C14
CONECT      C14    3 N13  N15  N16
CONECT      N15    3 C14 H115 H215
CONECT      N16    2 C1   C14
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO12    1 O12
CONECT     H115    1 N15
CONECT     H215    1 N15
END   
HET    X67             24
HETNAM     X67 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
FORMUL      X67    C9 H8 F1 N5 O1

RESIDUE   X69     36
CONECT      N01    3 C07  C12 HN01
CONECT      N02    3 C11 H102 H202
CONECT      N03    2 C14  C15
CONECT      N04    3 C10  O20  O21
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N01  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  O22
CONECT      C10    3 N04  C05  C09
CONECT      C11    3 N02  C06  O19
CONECT      C12    4 N01  C13 H112 H212
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N03  C13  H14
CONECT      C15    3 N03  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      C18    4 O22 H118 H218 H318
CONECT      O19    1 C11
CONECT      O20    1 N04
CONECT      O21    1 N04
CONECT      O22    2 C09  C18
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H318    1 C18
END   
HET    X69             36
HETNAM     X69 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamid
HETNAM   2 X69 e
FORMUL      X69    C14 H14 N4 O4

RESIDUE   X6A     33
CONECT      N01    3 C09  C14 HN01
CONECT      N02    3 C13 H102 H202
CONECT      N03    2 C16  C17
CONECT      N04    2 C17  C18
CONECT      N05    3 C12  O20  O21
CONECT      N06    3 C17 H106 H206
CONECT      C07    3 C08  C12  H07
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12 CL22
CONECT      C12    3 N05  C07  C11
CONECT      C13    3 N02  C08  O19
CONECT      C14    4 N01  C15 H114 H214
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 N03  C15  H16
CONECT      C17    3 N03  N04  N06
CONECT      C18    3 N04  C15  H18
CONECT      O19    1 C13
CONECT      O20    1 N05
CONECT      O21    1 N05
CONECT     CL22    1 C11
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     H106    1 N06
CONECT     H206    1 N06
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
END   
HET    X6A             33
HETNAM     X6A 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nit
HETNAM   2 X6A robenzamide
FORMUL      X6A    C12 H11 Cl1 N6 O3

RESIDUE   X6B     41
CONECT      N01    2 C07  C08
CONECT      N02    3 C08  C09 HN02
CONECT      N03    3 C10  C16 HN03
CONECT      N04    3 C07 HN04 HN0A
CONECT      N05    3 S27 HN05 HN0B
CONECT      C06    3 C07  C10  S26
CONECT      C07    3 N01  N04  C06
CONECT      C08    3 N01  N02  S26
CONECT      C09    3 N02  C11  C15
CONECT      C10    3 N03  C06  O22
CONECT      C11    3 C09  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  S27
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C09  C14  H15
CONECT      C16    3 N03  C17  C21
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  F25
CONECT      C21    3 C16  C20  H21
CONECT      O22    1 C10
CONECT      O23    1 S27
CONECT      O24    1 S27
CONECT      F25    1 C20
CONECT      S26    2 C06  C08
CONECT      S27    4 N05  C13  O23  O24
CONECT     HN02    1 N02
CONECT     HN03    1 N03
CONECT     HN04    1 N04
CONECT     HN0A    1 N04
CONECT     HN05    1 N05
CONECT     HN0B    1 N05
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H21    1 C21
END   
HET    X6B             41
HETNAM     X6B 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]
HETNAM   2 X6B -1,3-thiazole-5-carboxamide
FORMUL      X6B    C16 H14 F1 N5 O3 S2

RESIDUE   X6C     43
CONECT      CAA    4 CAQ HAA1 HAA2 HAA3
CONECT      CAQ    3 CAA  OAB  N
CONECT      OAB    1 CAQ
CONECT      N      3 CAQ  CD2  CA
CONECT      CD2    4 N    CG  HD21 HD22
CONECT      CG     4 CD2  OD1  CB   HG
CONECT      OD1    2 CG   HD1
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    NAO
CONECT      O      1 C
CONECT      NAO    3 C    CAK  HAO
CONECT      CAK    4 NAO  CAS HAK1 HAK2
CONECT      CAS    3 CAK  CAF  CAE
CONECT      CAF    3 CAS  CAH  HAF
CONECT      CAH    3 CAF  CAT  HAH
CONECT      CAE    3 CAS  CAG  HAE
CONECT      CAG    3 CAE  CAT  HAG
CONECT      CAT    3 CAH  CAG  CAU
CONECT      CAU    3 CAT  OAP  CAJ
CONECT      OAP    2 CAU  CAI
CONECT      CAI    3 OAP  NAN  HAI
CONECT      NAN    2 CAI  CAJ
CONECT      CAJ    3 CAU  NAN  HAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HD1    1 OD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAO    1 NAO
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
END   
HET    X6C             43
HETNAM     X6C (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl
HETNAM   2 X6C ]-4-oxidanyl-pyrrolidine-2-carboxamide
FORMUL      X6C    C17 H19 N3 O4

RESIDUE   X6D     67
CONECT      CAN    4 CAL  NBI HAN1 HAN2
CONECT      CAL    4 CAN  OAY HAL1 HAL2
CONECT      OAY    2 CAL  CAM
CONECT      CAM    4 OAY  CAO HAM1 HAM2
CONECT      CAO    4 CAM  NBI HAO1 HAO2
CONECT      NBI    3 CAN  CAO  CAT
CONECT      CAT    4 NBI  CBB HAT1 HAT2
CONECT      CBB    3 CAT  CAG  CAH
CONECT      CAG    3 CBB  CAI  HAG
CONECT      CAI    3 CAG  CBD  HAI
CONECT      CAH    3 CBB  CAJ  HAH
CONECT      CAJ    3 CAH  CBD  HAJ
CONECT      CBD    3 CAI  CAJ  CBE
CONECT      CBE    3 CBD  NAX  NAW
CONECT      NAX    3 CBE  CBG  HAX
CONECT      NAW    2 CBE  CBH
CONECT      CBH    3 NAW  CBG  CBF
CONECT      CBG    3 NAX  CBH  NAV
CONECT      NAV    2 CBG  CAK
CONECT      CAK    3 NAV  CBC  HAK
CONECT      CBC    3 CAK  BR   CBF
CONECT      BR     1 CBC
CONECT      CBF    3 CBH  CBC  NBK
CONECT      NBK    3 CBF  CAR  CAS
CONECT      CAR    4 NBK  CAP HAR1 HAR2
CONECT      CAP    4 CAR  NBJ HAP1 HAP2
CONECT      CAS    4 NBK  CAQ HAS1 HAS2
CONECT      CAQ    4 CAS  NBJ HAQ1 HAQ2
CONECT      NBJ    3 CAP  CAQ  CAU
CONECT      CAU    4 NBJ  CBA HAU1 HAU2
CONECT      CBA    3 CAU  CAE  CAF
CONECT      CAE    3 CBA  CAC  HAE
CONECT      CAC    3 CAE  CAZ  HAC
CONECT      CAZ    3 CAC  CL   CAD
CONECT      CL     1 CAZ
CONECT      CAD    3 CAZ  CAF  HAD
CONECT      CAF    3 CBA  CAD  HAF
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAX    1 NAX
CONECT      HAK    1 CAK
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
END   
HET    X6D             67
HETSYN     X6D CTT137444
HETNAM     X6D 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORP
HETNAM   2 X6D HOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
FORMUL      X6D    C28 H30 Br1 Cl1 N6 O1

RESIDUE   X6K     42
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  C09
CONECT      C06    3 N01  C05  O07
CONECT      O07    2 C06  C08
CONECT      C08    3 O07  C09  C11
CONECT      C09    3 C05  C08  N10
CONECT      N10    2 C09  C19
CONECT      C11    3 C08  N12  N18
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C13  O15 H141 H142
CONECT      O15    2 C14  C16
CONECT      C16    4 O15  C17 H161 H162
CONECT      C17    4 N12  C16 H171 H172
CONECT      N18    2 C11  C19
CONECT      C19    3 N10  N18  C20
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  O25  C26
CONECT      O25    2 C24  H25
CONECT      C26    3 C20  C24  H26
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 O25
END   
HET    X6K             42
HETSYN     X6K PI-103
HETNAM     X6K 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDI
HETNAM   2 X6K N-2-YL)PHENOL
FORMUL      X6K    C19 H16 N4 O3

RESIDUE   X72     31
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    2 C16  C17
CONECT      N05    3 C11  O19  O20
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11 CL21
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O18
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  N04  H16
CONECT      C17    3 N04  C14  H17
CONECT      O18    1 C12
CONECT      O19    1 N05
CONECT      O20    1 N05
CONECT     CL21    1 C10
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    X72             31
HETNAM     X72 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzami
HETNAM   2 X72 de
FORMUL      X72    C12 H10 Cl1 N5 O3

RESIDUE   X73     32
CONECT      N01    3 C07  C12 HN01
CONECT      N02    3 C11 H102 H202
CONECT      N03    2 C14  C15
CONECT      N04    3 C10  O19  O20
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N01  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C05  C09
CONECT      C11    3 N02  C06  O18
CONECT      C12    4 N01  C13 H112 H212
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N03  C13  H14
CONECT      C15    3 N03  C16 CL21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    1 N04
CONECT      O20    1 N04
CONECT     CL21    1 C15
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    X73             32
HETNAM     X73 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamid
HETNAM   2 X73 e
FORMUL      X73    C13 H11 Cl1 N4 O3

RESIDUE   X75     32
CONECT      N01    3 C07  C12 HN01
CONECT      N02    3 C11 H102 H202
CONECT      N03    2 C14  C15
CONECT      N04    3 C10  O19  O20
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N01  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10 CL21
CONECT      C10    3 N04  C05  C09
CONECT      C11    3 N02  C06  O18
CONECT      C12    4 N01  C13 H112 H212
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 N03  C13  H14
CONECT      C15    3 N03  C16 CL22
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    1 N04
CONECT      O20    1 N04
CONECT     CL21    1 C09
CONECT     CL22    1 C15
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    X75             32
HETNAM     X75 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitr
HETNAM   2 X75 obenzamide
FORMUL      X75    C13 H10 Cl2 N4 O3

RESIDUE   X76     30
CONECT      N01    3 C06  C11 HN01
CONECT      N02    3 C10 H102 H202
CONECT      N03    2 C13  C14
CONECT      C04    3 C05  C09  H04
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 N01  C05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C04  C08  H09
CONECT      C10    3 N02  C05  O17
CONECT      C11    4 N01  C12 H111 H211
CONECT      C12    3 C11  C13  C16
CONECT      C13    3 N03  C12  H13
CONECT      C14    3 N03  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C12  C15  H16
CONECT      O17    1 C10
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
END   
HET    X76             30
HETNAM     X76 2-[(pyridin-3-ylmethyl)amino]benzamide
FORMUL      X76    C13 H13 N3 O1

RESIDUE   X7A     49
CONECT      O20    2 C18  H1
CONECT      C18    3 O20  O21  C1
CONECT      O21    1 C18
CONECT      C1     4 C18  N2   C3   C10
CONECT      N2     3 C1   H2   H3
CONECT      C3     4 C1   C4   H5   H6
CONECT      C4     4 C3   C5   H7   H8
CONECT      C5     4 C4   C6   H9   H10
CONECT      C6     4 C5   B7   H11  H12
CONECT      B7     4 C6   O8   O9   O19
CONECT      O8     2 B7   H13
CONECT      O9     2 B7   H14
CONECT      O19    2 B7   H15
CONECT      C10    4 C1   C11  H16  H17
CONECT      C11    4 C10  N12  H18  H19
CONECT      N12    3 C11  C13  C17
CONECT      C13    4 N12  C14  H21  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 N12  C16  H29  H30
CONECT      H1     1 O20
CONECT      H2     1 N2
CONECT      H3     1 N2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 C6
CONECT      H12    1 C6
CONECT      H13    1 O8
CONECT      H14    1 O9
CONECT      H15    1 O19
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H21    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
END   
HET    X7A             49
HETNAM     X7A [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihy
HETNAM   2 X7A droxy)borate(1-)
FORMUL      X7A    C13 H28 B1 N2 O5 1-

RESIDUE   X7E     44
CONECT      CAN    3 CAW  CAU  HAN
CONECT      CAW    3 CAN  FAG  CAV
CONECT      FAG    1 CAW
CONECT      CAV    3 CAW  FAF  CAL
CONECT      FAF    1 CAV
CONECT      CAL    3 CAV  CAJ  HAL
CONECT      CAJ    3 CAL  CAU  HAJ
CONECT      CAU    3 CAN  CAJ  CAQ
CONECT      CAQ    4 CAU  OAC  CAS  HAQ
CONECT      OAC    2 CAQ  HAC
CONECT      CAS    3 CAQ  CAP  CAY
CONECT      CAP    3 CAS  CAA  NAZ
CONECT      CAA    4 CAP HAA1 HAA2 HAA3
CONECT      NAZ    3 CAP  CAB  CAR
CONECT      CAB    4 NAZ HAB1 HAB2 HAB3
CONECT      CAR    3 NAZ  SAE  NAO
CONECT      SAE    1 CAR
CONECT      NAO    3 CAR  CAY  HAO
CONECT      CAY    4 CAS  NAO  CAX  HAY
CONECT      CAX    3 CAY  CAM  CAK
CONECT      CAM    3 CAX  CAT  HAM
CONECT      CAK    3 CAX  CAH  HAK
CONECT      CAH    3 CAK  CAI  HAH
CONECT      CAI    3 CAH  CAT  HAI
CONECT      CAT    3 CAM  CAI  OAD
CONECT      OAD    2 CAT  HAD
CONECT      HAN    1 CAN
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAQ    1 CAQ
CONECT      HAC    1 OAC
CONECT      HAY    1 CAY
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAO    1 NAO
CONECT      HAM    1 CAM
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAD    1 OAD
END   
HET    X7E             44
HETSYN     X7E (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETH
HETSYN   2 X7E YL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
HETNAM     X7E (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-H
HETNAM   2 X7E YDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-
HETNAM   3 X7E THIONE
FORMUL      X7E    C19 H18 F2 N2 O2 S1

RESIDUE   X7O     22
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   N1   HC2
CONECT      C3     4 C2   C4   C6   HC3
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      C5     4 C4   N1   N2   HC5
CONECT      C6     4 C3  HC61 HC62 HC63
CONECT      O1     1 C1
CONECT      N1     3 C2   C5   HN1
CONECT      N2     3 C5  HN21 HN22
CONECT      O2     2 C1   HO2
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT      HC5    1 C5
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT     HC63    1 C6
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HO2    1 O2
END   
HET    X7O             22
HETNAM     X7O 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
FORMUL      X7O    C6 H12 N2 O2

RESIDUE   X81    122
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H54  H21
CONECT      C13    4 C12  C14  H56  H22
CONECT      C14    4 C13  C15  H23  H24
CONECT      C15    4 C14  C16  H25  H26
CONECT      C16    4 C15  C17  H27  H28
CONECT      C17    4 C16  C18  H29  H30
CONECT      C18    4 C17  C19  H31  H32
CONECT      C19    4 C18  C20  H33  H34
CONECT      C20    4 C19  C21  H35  H36
CONECT      C21    4 C20  H37  H38  H39
CONECT      O7     2 C2   C22
CONECT      C22    3 O7   O8   C23
CONECT      O8     1 C22
CONECT      C23    4 C22  C24  H40  H41
CONECT      C24    4 C23  C25  H42  H43
CONECT      C25    4 C24  C26  H44  H45
CONECT      C26    4 C25  C27  H46  H47
CONECT      C27    4 C26  C28  H48  H49
CONECT      C28    4 C27  C29  H50  H51
CONECT      C29    4 C28  C30  H52  H53
CONECT      C30    3 C29  C31  H55
CONECT      C31    3 C30  C32  H57
CONECT      C32    4 C31  C33  H58  H59
CONECT      C33    4 C32  C34  H60  H61
CONECT      C34    4 C33  C35  H62  H63
CONECT      C35    4 C34  C36  H64  H65
CONECT      C36    4 C35  C37  H66  H67
CONECT      C37    4 C36  C38  H68  H69
CONECT      C38    4 C37  C39  H70  H71
CONECT      C39    4 C38  H72  H73  H74
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H54    1 C12
CONECT      H21    1 C12
CONECT      H56    1 C13
CONECT      H22    1 C13
CONECT      H23    1 C14
CONECT      H24    1 C14
CONECT      H25    1 C15
CONECT      H26    1 C15
CONECT      H27    1 C16
CONECT      H28    1 C16
CONECT      H29    1 C17
CONECT      H30    1 C17
CONECT      H31    1 C18
CONECT      H32    1 C18
CONECT      H33    1 C19
CONECT      H34    1 C19
CONECT      H35    1 C20
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C23
CONECT      H41    1 C23
CONECT      H42    1 C24
CONECT      H43    1 C24
CONECT      H44    1 C25
CONECT      H45    1 C25
CONECT      H46    1 C26
CONECT      H47    1 C26
CONECT      H48    1 C27
CONECT      H49    1 C27
CONECT      H50    1 C28
CONECT      H51    1 C28
CONECT      H52    1 C29
CONECT      H53    1 C29
CONECT      H55    1 C30
CONECT      H57    1 C31
CONECT      H58    1 C32
CONECT      H59    1 C32
CONECT      H60    1 C33
CONECT      H61    1 C33
CONECT      H62    1 C34
CONECT      H63    1 C34
CONECT      H64    1 C35
CONECT      H65    1 C35
CONECT      H66    1 C36
CONECT      H67    1 C36
CONECT      H68    1 C37
CONECT      H69    1 C37
CONECT      H70    1 C38
CONECT      H71    1 C38
CONECT      H72    1 C39
CONECT      H73    1 C39
CONECT      H74    1 C39
END   
HET    X81            122
HETNAM     X81 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      X81    C39 H74 O8 P1 1-

RESIDUE   X84     44
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O24  O25
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O22
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20 H119 H219
CONECT      C20    4 C19  C21 H120 H220
CONECT      C21    4 C20  O23 H121 H221
CONECT      O22    1 C12
CONECT      O23    2 C21 HO23
CONECT      O24    1 N05
CONECT      O25    1 N05
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     HO23    1 O23
END   
HET    X84             44
HETNAM     X84 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth
HETNAM   2 X84 yl)amino]benzamide
FORMUL      X84    C16 H19 N5 O4

RESIDUE   X85     56
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   N15
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   N13
CONECT      C7     3 C5   N8   O9
CONECT      N8     3 C7  H1N8 H2N8
CONECT      O9     1 C7
CONECT      N10    3 C3   O11  O12
CONECT      O11    1 N10
CONECT      O12    1 N10
CONECT      N13    3 C6   C14 HN13
CONECT      C14    4 N13  C28 H114 H214
CONECT      N15    3 C2   C16 HN15
CONECT      C16    4 N15  C17 H116 H216
CONECT      C17    4 C16  C18 H117 H217
CONECT      C18    4 C17  N21 H118 H218
CONECT      C19    4 C20  O24 H119 H219
CONECT      C20    4 C19  N21 H120 H220
CONECT      N21    3 C18  C20  C22
CONECT      C22    4 N21  C23 H122 H222
CONECT      C23    4 C22  O24 H123 H223
CONECT      O24    2 C19  C23
CONECT      C25    3 N26  C30  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  H27
CONECT      C28    3 C14  C27  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT     H1N8    1 N8
CONECT     H2N8    1 N8
CONECT     HN13    1 N13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     HN15    1 N15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H118    1 C18
CONECT     H218    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H123    1 C23
CONECT     H223    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    X85             56
HETNAM     X85 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin
HETNAM   2 X85 -3-ylmethyl)amino]benzamide
FORMUL      X85    C20 H26 N6 O4

RESIDUE   X86     47
CONECT      N01    3 C08  C13 HN01
CONECT      N02    3 C12 H102 H202
CONECT      N03    2 C15  C16
CONECT      N04    3 C10  C19 HN04
CONECT      N05    3 C11  O24  O25
CONECT      C06    3 C07  C11  H06
CONECT      C07    3 C06  C08  C12
CONECT      C08    3 N01  C07  C09
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N04  C09  C11
CONECT      C11    3 N05  C06  C10
CONECT      C12    3 N02  C07  O23
CONECT      C13    4 N01  C14 H113 H213
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 N03  C14  H15
CONECT      C16    3 N03  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C14  C17  H18
CONECT      C19    4 N04  C20 H119 H219
CONECT      C20    4 C19  C21 H120 H220
CONECT      C21    4 C20  O26 H121 H221
CONECT      C22    4 O26 H122 H222 H322
CONECT      O23    1 C12
CONECT      O24    1 N05
CONECT      O25    1 N05
CONECT      O26    2 C21  C22
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT     HN04    1 N04
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H119    1 C19
CONECT     H219    1 C19
CONECT     H120    1 C20
CONECT     H220    1 C20
CONECT     H121    1 C21
CONECT     H221    1 C21
CONECT     H122    1 C22
CONECT     H222    1 C22
CONECT     H322    1 C22
END   
HET    X86             47
HETNAM     X86 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmeth
HETNAM   2 X86 yl)amino]benzamide
FORMUL      X86    C17 H21 N5 O4

RESIDUE   X87     45
CONECT      N01    3 C09  C14 HN01
CONECT      N02    3 C13 HN02 HN0A
CONECT      N03    2 C16  C17
CONECT      N04    3 C11  C20 HN04
CONECT      N05    3 C22 HN05 HN0B
CONECT      N06    3 C12  O24  O25
CONECT      C07    3 C08  C12  H07
CONECT      C08    3 C07  C09  C13
CONECT      C09    3 N01  C08  C10
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 N04  C10  C12
CONECT      C12    3 N06  C07  C11
CONECT      C13    3 N02  C08  O23
CONECT      C14    4 N01  C15  H14 H14A
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 N03  C15  H16
CONECT      C17    3 N03  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C15  C18  H19
CONECT      C20    4 N04  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 N05  C21  H22 H22A
CONECT      O23    1 C13
CONECT      O24    1 N06
CONECT      O25    1 N06
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN04    1 N04
CONECT     HN05    1 N05
CONECT     HN0B    1 N05
CONECT      H07    1 C07
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    X87             45
HETNAM     X87 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl
HETNAM   2 X87 )amino]benzamide
FORMUL      X87    C16 H20 N6 O3

RESIDUE   X88     31
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   N11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   N7
CONECT      N7     3 C6   C14  HN7
CONECT      C8     3 C5   N9   O10
CONECT      N9     3 C8   HN9 HN9A
CONECT      O10    1 C8
CONECT      N11    3 C3   O12  O13
CONECT      O12    1 N11
CONECT      O13    1 N11
CONECT      C14    4 N7   C18  H14 H14A
CONECT      C15    3 N16  C20  H15
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C14  C17  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 C15  N19  H20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      HN7    1 N7
CONECT      HN9    1 N9
CONECT     HN9A    1 N9
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H20    1 C20
END   
HET    X88             31
HETNAM     X88 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
FORMUL      X88    C12 H11 N5 O3

RESIDUE   X89     39
CONECT      O      2 CBA  CBB
CONECT      C1     4 N1   CBA  H1   H1A
CONECT      N1     3 C1   C2   C5
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 N1   C4   H5
CONECT     CL2A    1 C2A
CONECT     CL2B    1 C2B
CONECT     CL4A    1 C4A
CONECT     CL4B    1 C4B
CONECT      C1A    3 C2A  C6A  CBA
CONECT      C1B    3 C2B  C6B  CBB
CONECT      C2A    3CL2A  C1A  C3A
CONECT      C2B    3CL2B  C1B  C3B
CONECT      C3A    3 C2A  C4A  HC3
CONECT      C3B    3 C2B  C4B HC3A
CONECT      C4A    3CL4A  C3A  C5A
CONECT      C4B    3CL4B  C3B  C5B
CONECT      C5A    3 C4A  C6A  HC5
CONECT      C5B    3 C4B  C6B HC5A
CONECT      C6A    3 C1A  C5A  HC6
CONECT      C6B    3 C1B  C5B HC6A
CONECT      CBA    4 O    C1   C1A  HCB
CONECT      CBB    4 O    C1B HCBA HCBB
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HC3    1 C3A
CONECT     HC3A    1 C3B
CONECT      HC5    1 C5A
CONECT     HC5A    1 C5B
CONECT      HC6    1 C6A
CONECT     HC6A    1 C6B
CONECT      HCB    1 CBA
CONECT     HCBA    1 CBB
CONECT     HCBB    1 CBB
END   
HET    X89             39
HETNAM     X89 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophen
HETNAM   2 X89 yl)ethyl]-1H-imidazole
FORMUL      X89    C18 H14 Cl4 N2 O1

RESIDUE   X8A     52
CONECT      O9     2 C7   H1
CONECT      C7     3 O9   O8   C1
CONECT      O8     1 C7
CONECT      C1     4 C7   N6   C2   C10
CONECT      N6     3 C1   C18  H2
CONECT      C18    4 N6   H4   H5   H6
CONECT      C2     4 C1   C3   H7   H8
CONECT      C3     4 C2   C4   H9   H10
CONECT      C4     4 C3   C5   H11  H12
CONECT      C5     4 C4   B19  H13  H14
CONECT      B19    4 C5   O22  O21  O20
CONECT      O22    2 B19  H15
CONECT      O21    2 B19  H16
CONECT      O20    2 B19  H17
CONECT      C10    4 C1   C11  H18  H19
CONECT      C11    4 C10  N12  H20  H21
CONECT      N12    3 C11  C17  C13
CONECT      C17    4 N12  C16  H23  H24
CONECT      C16    4 C17  C15  H25  H26
CONECT      C15    4 C16  C14  H27  H28
CONECT      C14    4 C15  C13  H29  H30
CONECT      C13    4 N12  C14  H31  H32
CONECT      H1     1 O9
CONECT      H2     1 N6
CONECT      H4     1 C18
CONECT      H5     1 C18
CONECT      H6     1 C18
CONECT      H7     1 C2
CONECT      H8     1 C2
CONECT      H9     1 C3
CONECT      H10    1 C3
CONECT      H11    1 C4
CONECT      H12    1 C4
CONECT      H13    1 C5
CONECT      H14    1 C5
CONECT      H15    1 O22
CONECT      H16    1 O21
CONECT      H17    1 O20
CONECT      H18    1 C10
CONECT      H19    1 C10
CONECT      H20    1 C11
CONECT      H21    1 C11
CONECT      H23    1 C17
CONECT      H24    1 C17
CONECT      H25    1 C16
CONECT      H26    1 C16
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C14
CONECT      H30    1 C14
CONECT      H31    1 C13
CONECT      H32    1 C13
END   
HET    X8A             52
HETNAM     X8A [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)hepty
HETNAM   2 X8A l](trihydroxy)borate(1-)
FORMUL      X8A    C14 H30 B1 N2 O5 1-

RESIDUE   X8D     24
CONECT      C13    3 C14  C12  H13
CONECT      C14    3 C13  C15  H14
CONECT      C12    3 C13  C11  H12
CONECT      C15    3 C14  C10  H15
CONECT      C11    3 C12  C10  C2
CONECT      C10    3 C15  C11  N9
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C11  C3   C1
CONECT      C4     3 C3   N5   N9
CONECT      C7     3 N6   N9   O8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N5     2 C4   N6
CONECT      N6     3 C7   N5   H6
CONECT      N9     3 C10  C4   C7
CONECT      O8     1 C7
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H6     1 N6
END   
HET    X8D             24
HETNAM     X8D 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
FORMUL      X8D    C11 H9 N3 O1

RESIDUE   X8E     33
CONECT      C13    3 C12  C14  H13
CONECT      C12    3 C13  C11  H12
CONECT      C17    3 C18  C16  H17
CONECT      C21    3 C20  C16  H21
CONECT      C15    3 C14  C10  H15
CONECT      C18    3 C17  N19  H18
CONECT      C20    3 C21  N19  H20
CONECT      C14    3 C13  C15  C16
CONECT      C16    3 C17  C21  C14
CONECT      C11    3 C12  C10  C2
CONECT      C10    3 C15  C11  N9
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C11  C3   C1
CONECT      C4     3 C3   N5   N9
CONECT      C7     3 N6   N9   O8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N19    2 C18  C20
CONECT      N5     2 C4   N6
CONECT      N6     3 C7   N5   H6
CONECT      N9     3 C10  C4   C7
CONECT      O8     1 C7
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H15    1 C15
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H6     1 N6
END   
HET    X8E             33
HETNAM     X8E 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1
HETNAM   2 X8E (2H)-ONE
FORMUL      X8E    C16 H12 N4 O1

RESIDUE   X8I     35
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C14    3 C15  C13  H14
CONECT      C15    3 C14  C10  H15
CONECT      C19    3 C18  C20  H19
CONECT      C12    3 C13  C11  H12
CONECT      C21    3 C16  C20  H21
CONECT      C13    3 C14  C12  C16
CONECT      C16    3 C17  C21  C13
CONECT      C11    3 C12  C10  C2
CONECT      C10    3 C15  C11  N9
CONECT      C20    3 C19  C21  O22
CONECT      C3     3 C2   C4   H3
CONECT      C2     3 C11  C3   C1
CONECT      C4     3 C3   N5   N9
CONECT      C7     3 N6   N9   O8
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N5     2 C4   N6
CONECT      N6     3 C7   N5   H6
CONECT      N9     3 C10  C4   C7
CONECT      O8     1 C7
CONECT      O22    2 C20  H22
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H21    1 C21
CONECT      H22    1 O22
CONECT      H3     1 C3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H6     1 N6
END   
HET    X8I             35
HETNAM     X8I 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quino
HETNAM   2 X8I lin-1(2H)-one
FORMUL      X8I    C17 H13 N3 O2

RESIDUE   X8M     54
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT      CAS    4 CAA  CAB  NAX  HAS
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      NAX    4 CAS  CAC  CAU  CAV
CONECT      CAC    4 NAX HAC1 HAC2 HAC3
CONECT      CAU    4 NAX  CAN  CAL  HAU
CONECT      CAN    4 CAU  CAT HAN1 HAN2
CONECT      CAL    4 CAU  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAV HAM1 HAM2
CONECT      CAV    4 NAX  CAM  CAO  HAV
CONECT      CAO    4 CAV  CAT HAO1 HAO2
CONECT      CAT    4 CAN  CAO  OAP  HAT
CONECT      OAP    2 CAT  CAQ
CONECT      CAQ    3 OAP  OAD  CAW
CONECT      OAD    1 CAQ
CONECT      CAW    4 CAQ  CAK  CAR  HAW
CONECT      CAK    4 CAW  OAE HAK1 HAK2
CONECT      OAE    2 CAK  HAE
CONECT      CAR    3 CAW  CAI  CAJ
CONECT      CAI    3 CAR  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAS    1 CAS
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAT    1 CAT
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAW    1 CAW
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAE    1 OAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    X8M             54
HETSYN     X8M (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OX
HETSYN   2 X8M Y}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCT
HETSYN   3 X8M ANE
HETNAM     X8M IPRATROPIUM
FORMUL      X8M    C20 H30 N1 O3 1+

RESIDUE   X8U     67
CONECT      O2     2 C20  H2
CONECT      C20    3 O2   O1   C19
CONECT      O1     1 C20
CONECT      C19    3 C20  N4   C21
CONECT      N4     2 C19  C18
CONECT      C21    3 C19  C22  S2
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      S2     2 C21  C18
CONECT      C18    3 N4   S2   C15
CONECT      C15    3 C18  C16  C14
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C12  H17
CONECT      C12    3 C17  C11  C13
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  C8
CONECT      C8     3 C9   C13  N3
CONECT      N3     2 C8   N2
CONECT      N2     3 N3   C7   HA
CONECT      C7     3 N2   S1   N1
CONECT      S1     2 C7   C4
CONECT      C4     3 S1   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   HB
CONECT      N1     2 C7   C5
CONECT      C5     3 C4   N1   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 O2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H31    1 C31
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H16    1 C16
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HA     1 N2
CONECT      H3     1 C3
CONECT      HB     1 C2
CONECT      H1     1 C1
CONECT      H6     1 C6
END   
HET    X8U             67
HETNAM     X8U 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-di
HETNAM   2 X8U hydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazol
HETNAM   3 X8U e-4-carboxylic acid
FORMUL      X8U    C31 H28 N4 O2 S2

RESIDUE   X8Z     29
CONECT      O1     1 C4
CONECT      C4     3 O1   C2   N
CONECT      C2     4 C4   C1   C3   H2
CONECT      C1     4 C2   S   H11C H12C
CONECT      S      2 C1   H
CONECT      C3     4 C2  H31C H32C H33C
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H      1 S
CONECT      H2     1 C2
CONECT      N      3 C4   C8   C5
CONECT      C8     4 N    C9   C7   H8
CONECT      C9     3 C8   O3   O2
CONECT      O3     1 C9
CONECT      O2     2 C9   HA
CONECT      C5     4 N    C6  H51C H52C
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C8   C6  H71C H72C
CONECT      H8     1 C8
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      HA     1 O2
CONECT     H61C    1 C6
CONECT     H62C    1 C6
END   
HET    X8Z             29
HETNAM     X8Z L-CAPTOPRIL
FORMUL      X8Z    C9 H15 N1 O3 S1

RESIDUE   X92     56
CONECT      CAK    3 CAI  CAV  HAK
CONECT      CAI    3 CAK  CAG  HAI
CONECT      CAG    3 CAI  CAH  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAJ    3 CAH  CAV  HAJ
CONECT      CAV    3 CAK  CAJ  CAM
CONECT      CAM    4 CAV  CAP HAM1 HAM2
CONECT      CAP    4 CAM  CAX HAP1 HAP2
CONECT      CAX    4 CAP  CAS  HAX  N
CONECT      CAS    3 CAX  OAE  OAB
CONECT      OAE    2 CAS  HAE
CONECT      OAB    1 CAS
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAX    1 CAX
CONECT      HAE    1 OAE
CONECT      N      3 CAX  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NBB
CONECT      O      1 C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      NBB    3 C    CBA  CAZ
CONECT      CBA    4 NBB  CAO  CAY  HBA
CONECT      CAO    4 CBA  CAL HAO1 HAO2
CONECT      CAL    4 CAO  CAN HAL1 HAL2
CONECT      CAN    4 CAL  CAY HAN1 HAN2
CONECT      CAY    4 CBA  CAN  CAQ  HAY
CONECT      CAQ    4 CAY  CAZ HAQ1 HAQ2
CONECT      CAZ    4 NBB  CAQ  CAT  HAZ
CONECT      CAT    3 CAZ  OAF  OAC
CONECT      OAF    2 CAT  HAF
CONECT      OAC    1 CAT
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAY    1 CAY
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAF    1 OAF
END   
HET    X92             56
HETNAM     X92 RAMIPRILAT
FORMUL      X92    C21 H28 N2 O5

RESIDUE   X93     59
CONECT      CAJ    3 CAH  CAW  HAJ
CONECT      CAH    3 CAJ  CAG  HAH
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAW    3 CAJ  CAK  CAN
CONECT      CAN    4 CAW  CAQ HAN1 HAN2
CONECT      CAQ    4 CAN  CAY HAQ1 HAQ2
CONECT      CAY    4 CAQ  CAT  N    HAY
CONECT      CAT    3 CAY  OAE  OAB
CONECT      OAE    2 CAT  HAE
CONECT      OAB    1 CAT
CONECT      N      3 CAY  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NBC
CONECT      O      1 C
CONECT      NBC    3 C    CBB  CBA
CONECT      CBB    4 NBC  CAP  CAZ  HBB
CONECT      CAP    4 CBB  CAM HAP1 HAP2
CONECT      CAM    4 CAP  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAO HAL1 HAL2
CONECT      CAO    4 CAL  CAZ HAO1 HAO2
CONECT      CAZ    4 CBB  CAO  CAR  HAZ
CONECT      CAR    4 CAZ  CBA HAR1 HAR2
CONECT      CBA    4 NBC  CAR  CAU  HBA
CONECT      CAU    3 CBA  OAF  OAC
CONECT      OAF    1 CAU
CONECT      OAC    2 CAU  HAC
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAY    1 CAY
CONECT      H      1 N
CONECT      HAE    1 OAE
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAZ    1 CAZ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT      HAC    1 OAC
END   
HET    X93             59
HETNAM     X93 TRANDOLAPRILAT
FORMUL      X93    C22 H30 N2 O5

RESIDUE   X94     52
CONECT      CAA    4 CAH HAA1 HAA2 HAA3
CONECT      CAH    4 CAA  CAK HAH1 HAH2
CONECT      CAK    4 CAH  CAU HAK1 HAK2
CONECT      CAU    4 CAK  CAP  N    HAU
CONECT      CAP    3 CAU  OAF  OAC
CONECT      OAF    2 CAP  HAF
CONECT      OAC    1 CAP
CONECT      N      3 CAU  CA   H
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      C      3 CA   O    NAX
CONECT      O      1 C
CONECT      NAX    3 C    CAW  CAV
CONECT      CAW    4 NAX  CAM  CAT  HAW
CONECT      CAL    4 CAI  CAT HAL1 HAL2
CONECT      CAI    4 CAL  CAJ HAI1 HAI2
CONECT      CAJ    4 CAI  CAM HAJ1 HAJ2
CONECT      CAM    4 CAW  CAJ HAM1 HAM2
CONECT      CAT    4 CAW  CAL  CAN  HAT
CONECT      CAN    4 CAT  CAV HAN1 HAN2
CONECT      CAV    4 NAX  CAN  CAQ  HAV
CONECT      CAQ    3 CAV  OAD  OAG
CONECT      OAD    2 CAQ  HAD
CONECT      OAG    1 CAQ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAU    1 CAU
CONECT      H      1 N
CONECT      HAF    1 OAF
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT      HAW    1 CAW
CONECT      HAV    1 CAV
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAT    1 CAT
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAD    1 OAD
END   
HET    X94             52
HETNAM     X94 PERINDOPRILAT
FORMUL      X94    C17 H28 N2 O5

RESIDUE   X95     70
CONECT      C      3 OXT  CA   O
CONECT      OXT    2 C    HXT
CONECT      CA     4 C    CB   N    HA
CONECT      CB     4 CA   CAT HB1C HB2C
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAL  HAH
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAL    3 CAH  CBD  HAL
CONECT      CAT    4 CB   CBD HAT1 HAT2
CONECT      CBD    3 CAL  CAT  CAM
CONECT      CAM    3 CAI  CBD  HAM
CONECT      O      1 C
CONECT      NAA    3 CAQ HAA1 HAA2
CONECT      N      3 CA   CBI  H
CONECT      CAQ    4 NAA  CAR HAQ1 HAQ2
CONECT      CAR    4 CAQ  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAU HAS1 HAS2
CONECT      CAU    4 CAS  CBI HAU1 HAU2
CONECT      OAD    1 CBC
CONECT      CBC    3 OAD  CBI  NAX
CONECT      CBI    4 N    CAU  CBC  HBI
CONECT      OAC    2 CBB  HAC
CONECT      OAF    1 CBB
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAK    3 CAJ  CAO  HAK
CONECT      CAN    3 CAJ  CBF  HAN
CONECT      CAO    3 CAK  CBG  HAO
CONECT      CAP    3 CBE  NXZ  HAP
CONECT      CAW    4 CBE  CBJ HAW1 HAW2
CONECT      NAX    3 CBC  CBJ  HAX
CONECT      CBB    3 OAC  OAF  CBJ
CONECT      CBE    3 CAP  CAW  CBG
CONECT      CBF    3 CAN  CBG  NXZ
CONECT      CBG    3 CAO  CBE  CBF
CONECT      CBJ    4 CAW  NAX  CBB  HBJ
CONECT      NXZ    3 CAP  CBF  HXZ
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      H      1 N
CONECT      HBI    1 CBI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAC    1 OAC
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HXZ    1 NXZ
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT      HBJ    1 CBJ
CONECT      HAX    1 NAX
END   
HET    X95             70
HETNAM     X95 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHA
HETNAM   2 X95 N
FORMUL      X95    C27 H34 N4 O5

RESIDUE   X96     38
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7   HN2 HN2A
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   C7
CONECT      N3     3 C4   C8   HN3
CONECT      O3     1 C7
CONECT      C4     3 C3   N3   C5
CONECT      N4     3 C15  HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N2   C3   O3
CONECT      C8     4 N3   C9   H8   H8A
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 N4   C12  H15 H15A
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    X96             38
HETNAM     X96 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
FORMUL      X96    C15 H16 N4 O3

RESIDUE   X97     68
CONECT      C      3 O    C1   N
CONECT      O      1 C
CONECT      C1     4 C    C2   H1   H1A
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   C8
CONECT      C5     3 N4   N6   O9
CONECT      N6     3 C5   C7   HN6
CONECT      C7     4 N6   C8   C11  C17
CONECT      C8     3 N4   C7   O10
CONECT      O9     1 C5
CONECT      O10    1 C8
CONECT      C11    3 C7   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      C17    3 C7   C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      N      3 C    CA   CD
CONECT      CA     4 N    C4   CB   HA
CONECT      C4     3 CA   O1   N1
CONECT      O1     1 C4
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      N1     3 C4   CD1  CA1
CONECT      CD1    4 N1   CG1  HD   HDA
CONECT      CA1    4 N1   CB1  HA1  HAA
CONECT      CB1    4 CA1  CG1  HB   HBA
CONECT      CG1    4 CD1  CB1  HG   HGA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN6    1 N6
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HD     1 CD1
CONECT      HDA    1 CD1
CONECT      HA1    1 CA1
CONECT      HAA    1 CA1
CONECT      HB     1 CB1
CONECT      HBA    1 CB1
CONECT      HG     1 CG1
CONECT      HGA    1 CG1
END   
HET    X97             68
HETNAM     X97 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-
HETNAM   2 X97 1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
FORMUL      X97    C28 H32 N4 O4

RESIDUE   X98     61
CONECT      C      3 O    C1   N
CONECT      O      1 C
CONECT      C1     4 C    C2   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C12
CONECT      C4     3 N3   C5   O13
CONECT      C5     3 C4   N6   C14
CONECT      N6     2 C5   C7
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 N3   C7   C11
CONECT      O13    1 C4
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N      3 C    CA   CD
CONECT      CA     4 N    C3   CB   HA
CONECT      C3     3 CA   O1   N1
CONECT      O1     1 C3
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 N    CG   HD2  HD3
CONECT      N1     3 C3   CD1  CA1
CONECT      CD1    4 N1   CG1  HD   HDA
CONECT      CA1    4 N1   CB1  HA1  HAA
CONECT      CB1    4 CA1  CG1  HB   HBA
CONECT      CG1    4 CD1  CB1  HG   HGA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HD     1 CD1
CONECT      HDA    1 CD1
CONECT      HA1    1 CA1
CONECT      HAA    1 CA1
CONECT      HB     1 CB1
CONECT      HBA    1 CB1
CONECT      HG     1 CG1
CONECT      HGA    1 CG1
END   
HET    X98             61
HETNAM     X98 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-
HETNAM   2 X98 1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
FORMUL      X98    C26 H28 N4 O3

RESIDUE   X99     50
CONECT      C      3 O    C1   N
CONECT      O      1 C
CONECT      C1     4 C    C2   H1   H1A
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   C4   C5
CONECT      C4     3 N3   O6   C8
CONECT      C5     3 N3   O7   C13
CONECT      O6     1 C4
CONECT      O7     1 C5
CONECT      C8     3 C4   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C5   C8   C12
CONECT      N      3 C    CD   CA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CA     4 N    CB   C3   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     4 CD   CB   F1   F2
CONECT      C3     3 CA   O1   N1
CONECT      O1     1 C3
CONECT      F1     1 CG
CONECT      F2     1 CG
CONECT      N1     3 C3   CD1  CA1
CONECT      CD1    4 N1   CG1  HD1 HDA1
CONECT      CA1    4 N1   CB1  HA1  HAA
CONECT      CB1    4 CA1  CG1  HB1 HBA1
CONECT      CG1    4 CD1  CB1  HG   HGA
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT     HDA1    1 CD1
CONECT      HA1    1 CA1
CONECT      HAA    1 CA1
CONECT      HB1    1 CB1
CONECT     HBA1    1 CB1
CONECT      HG     1 CG1
CONECT      HGA    1 CG1
END   
HET    X99             50
HETNAM     X99 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrr
HETNAM   2 X99 olidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
FORMUL      X99    C20 H21 F2 N3 O4

RESIDUE   X9F     43
CONECT      C7     3 N2   N6   N1
CONECT      N2     2 C7   C8
CONECT      C8     3 N2   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   N3   N6
CONECT      N3     3 C10  C11  H3
CONECT      C11    3 N3   C12  C17
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  N4   C17
CONECT      N4     3 C15  N5   H4
CONECT      N5     2 N4   C16
CONECT      C16    3 N5   C17  H16
CONECT      C17    3 C11  C15  C16
CONECT      N6     2 C7   C10
CONECT      C1     4 S1  H11C H12C H13C
CONECT      S1     4 C1   O1   O2   C2
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C2     3 S1   C3   C18
CONECT      C3     3 C2   C4   HA
CONECT      C4     3 C3   C5   HB
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   C18
CONECT      N1     3 C7   C6   H1
CONECT      C18    3 C2   C6   H18
CONECT      H1     1 N1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H3     1 N3
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT      H16    1 C16
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      HA     1 C3
CONECT      H18    1 C18
CONECT      HB     1 C4
CONECT      H5     1 C5
END   
HET    X9F             43
HETNAM     X9F N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYR
HETNAM   2 X9F IMIDINE-2,4-DIAMINE
FORMUL      X9F    C18 H16 N6 O2 S1

RESIDUE   X9I     36
CONECT      C1     3 N1   C2   C6
CONECT      N1     3 C1   O1   O2
CONECT      O1     1 N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C7  H1N2 H2N2
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   C7
CONECT      N3     3 C4   C8   HN3
CONECT      O3     1 C7
CONECT      C4     3 C3   N3   C5
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 N2   C3   O3
CONECT      C8     4 N3   C9   H18  H28
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C15
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    3 C12  O16  O17
CONECT      O16    2 C15 H131
CONECT      O17    1 C15
CONECT      H2     1 C2
CONECT     H1N2    1 N2
CONECT     H2N2    1 N2
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H18    1 C8
CONECT      H28    1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H131    1 O16
END   
HET    X9I             36
HETNAM     X9I 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic aci
HETNAM   2 X9I d
FORMUL      X9I    C15 H13 N3 O5

RESIDUE   X9Q     37
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  CE2  HZ
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CG2    3 CD1  CD2  CB2
CONECT      CB2    4 CG2  CA2 HB21 HB22
CONECT      CA2    3 CB2  C2   N2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N2     2 CA2  C1
CONECT      C1     4 N2   CA1  N3   H1
CONECT      CA1    4 C1   CB1  N1   HA1
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      N1     3 CA1 HN11 HN12
CONECT      N3     3 C2   C1   CA3
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  O3   OXT
CONECT      O3     1 C3
CONECT      OXT    2 C3   HXT
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HZ     1 CZ
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT      H1     1 C1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HXT    1 OXT
END   
HET    X9Q             37
HETSYN     X9Q CHROMOPHORE (ALA, PHE, GLY)
HETNAM     X9Q {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-
HETNAM   2 X9Q 1H-IMIDAZOL-1-YL}ACETIC ACID
FORMUL      X9Q    C14 H17 N3 O3

RESIDUE   XA0     33
CONECT      N01    3 C06  C11 HN01
CONECT      N02    3 C10 H102 H202
CONECT      N03    3 C09  O19  O20
CONECT      C04    3 C05  C09  H04
CONECT      C05    3 C04  C06  C10
CONECT      C06    3 N01  C05  C07
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C07  C09 CL21
CONECT      C09    3 N03  C04  C08
CONECT      C10    3 N02  C05  O18
CONECT      C11    4 N01  C12 H111 H211
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  F23
CONECT      C15    3 C14  C16  F24
CONECT      C16    3 C15  C17  F22
CONECT      C17    3 C12  C16  H17
CONECT      O18    1 C10
CONECT      O19    1 N03
CONECT      O20    1 N03
CONECT     CL21    1 C08
CONECT      F22    1 C16
CONECT      F23    1 C14
CONECT      F24    1 C15
CONECT     HN01    1 N01
CONECT     H102    1 N02
CONECT     H202    1 N02
CONECT      H04    1 C04
CONECT      H07    1 C07
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT      H13    1 C13
CONECT      H17    1 C17
END   
HET    XA0             33
HETNAM     XA0 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzam
HETNAM   2 XA0 ide
FORMUL      XA0    C14 H9 Cl1 F3 N3 O3

RESIDUE   XA1     56
CONECT      CL1    1 C23
CONECT      C23    3 CL1  C22  C24
CONECT      C22    3 C23  C21  H1
CONECT      C21    3 C22  C20  H2
CONECT      C24    3 C23  C25  H3
CONECT      C25    3 C24  C20  H4
CONECT      C20    3 C21  C25  C19
CONECT      C19    4 C20  N16  H5   H6
CONECT      N16    3 C19  C15  C17
CONECT      C15    4 N16  C14  H8   H9
CONECT      C14    4 C15  C13  H10  H11
CONECT      C17    4 N16  C18  H12  H13
CONECT      C18    4 C17  C13  H14  H15
CONECT      C13    4 C14  C18  C4   H16
CONECT      C4     4 C13  C1   N5   C6
CONECT      C1     3 C4   O3   O2
CONECT      O3     2 C1   H17
CONECT      O2     1 C1
CONECT      N5     3 C4   H18  H19
CONECT      C6     4 C4   C7   H21  H22
CONECT      C7     4 C6   C8   H23  H24
CONECT      C8     4 C7   C9   H25  H26
CONECT      C9     4 C8   B10  H27  H28
CONECT      B10    4 C9   O27  O12  O11
CONECT      O27    2 B10  H29
CONECT      O12    2 B10  H30
CONECT      O11    2 B10  H31
CONECT      H1     1 C22
CONECT      H2     1 C21
CONECT      H3     1 C24
CONECT      H4     1 C25
CONECT      H5     1 C19
CONECT      H6     1 C19
CONECT      H8     1 C15
CONECT      H9     1 C15
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C17
CONECT      H13    1 C17
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C13
CONECT      H17    1 O3
CONECT      H18    1 N5
CONECT      H19    1 N5
CONECT      H21    1 C6
CONECT      H22    1 C6
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C8
CONECT      H26    1 C8
CONECT      H27    1 C9
CONECT      H28    1 C9
CONECT      H29    1 O27
CONECT      H30    1 O12
CONECT      H31    1 O11
END   
HET    XA1             56
HETNAM     XA1 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-
HETNAM   2 XA1 4-yl]pentyl}(trihydroxy)borate(1-)
FORMUL      XA1    C18 H29 B1 Cl1 N2 O5 1-

RESIDUE   XAA     20
CONECT      C5     3 N1   C4   HC5
CONECT      N1     2 C5   C2
CONECT      C4     3 C5   S3   HC4
CONECT      C2     3 N1   S3   C6
CONECT      S3     2 C4   C2
CONECT      C6     4 C2   N7   C8   HC6
CONECT      N7     3 C6  HN71 HN72
CONECT      C8     4 C6   C9   O10  HC8
CONECT      C9     4 C8   HC1  HC2  HC3
CONECT      O10    2 C8   H10
CONECT      HC5    1 C5
CONECT      HC4    1 C4
CONECT      HC6    1 C6
CONECT     HN71    1 N7
CONECT     HN72    1 N7
CONECT      HC8    1 C8
CONECT      HC1    1 C9
CONECT      HC2    1 C9
CONECT      HC3    1 C9
CONECT      H10    1 O10
END   
HET    XAA             20
HETNAM     XAA (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
FORMUL      XAA    C6 H10 N2 O1 S1

RESIDUE   XAC     59
CONECT      C1     3 O1   N2   C5
CONECT      N1     3 C2   C4   C8
CONECT      O1     1 C1
CONECT      C2     3 N1   N2   O2
CONECT      N2     3 C1   C2   C6
CONECT      O2     1 C2
CONECT      C3     3 N3   N4   C15
CONECT      N3     2 C3   C4
CONECT      O3     2 C12  C18
CONECT      C4     3 N1   N3   C5
CONECT      N4     3 C3   C5   HN4
CONECT      O4     1 C19
CONECT      C5     3 C1   C4   N4
CONECT      N5     3 C19  C20  HN5
CONECT      C6     4 N2   C7   H6   H6A
CONECT      N6     3 C21  HN6 HN6A
CONECT      C7     4 C6   C11  H7   H7A
CONECT      C8     4 N1   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   H10 H10A H10B
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C12    3 O3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C3   C14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    4 O3   C19  H18 H18A
CONECT      C19    3 O4   N5   C18
CONECT      C20    4 N5   C21  H20 H20A
CONECT      C21    4 N6   C20  H21 H21A
CONECT      HN4    1 N4
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
END   
HET    XAC             59
HETNAM     XAC N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-t
HETNAM   2 XAC etrahydro-1H-purin-8-yl)phenoxy]acetamide
FORMUL      XAC    C21 H28 N6 O4

RESIDUE   XAD     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4'  O5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O5'  N9   H1'
CONECT      O5'    2 C5'  C1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    XAD             39
HETSYN     XAD 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
HETNAM     XAD 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS
HETNAM   2 XAD YL)-9H-PURIN-6-AMINE
FORMUL      XAD    C11 H16 N5 O6 P1

RESIDUE   XAE     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      O5'    2 P    C5'
CONECT      N9     3 C1'  C8   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C11
CONECT      C5     3 C4   C6   CP
CONECT      C4     3 C5   N3   CD
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C4   C2
CONECT      C10    3 N9   C11  CD
CONECT      C11    3 N7   C10  CP
CONECT      CP     3 C5   C11  HP
CONECT      CD     3 C4   C10  HD
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     HO3'    1 O3'
END   
HET    XAE             42
HETNAM     XAE 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 XAE -3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
FORMUL      XAE    C14 H16 N5 O6 P1

RESIDUE   XAH     60
CONECT      N1     3 C2   HN1 HN1A
CONECT      C2     4 N1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   N7   C8   H6
CONECT      N7     3 C6   HN7 HN7A
CONECT      C8     3 C6   O9   N10
CONECT      O9     1 C8
CONECT      N10    3 C8   O11 HN10
CONECT      O11    2 N10  P12
CONECT      P12    4 O11  O13  O14  O15
CONECT      O13    2 P12 HO13
CONECT      O14    1 P12
CONECT      O15    2 P12  C16
CONECT      C16    4 O15  C17  H16 H16A
CONECT      C17    4 C16  O18  C19  H17
CONECT      O18    2 C17  C23
CONECT      C19    4 C17  O20  C21  H19
CONECT      O20    2 C19 HO20
CONECT      C21    4 C19  O22  C23  H21
CONECT      O22    2 C21 HO22
CONECT      C23    4 O18  C21  N24  H23
CONECT      N24    3 C23  C25  C28
CONECT      C25    3 N24  N26  H25
CONECT      N26    2 C25  C27
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 N24  C27  N29
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  N31  H30
CONECT      N31    2 C30  C32
CONECT      C32    3 C27  N31  N33
CONECT      N33    3 C32 HN33 HN3A
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT     HN10    1 N10
xxCONECT     HO13    1 O13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT     HO22    1 O22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H30    1 C30
CONECT     HN33    1 N33
CONECT     HN3A    1 N33
END   
HET    XAH             60
HETNAM     XAH 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosin
HETNAM   2 XAH e
FORMUL      XAH    C16 H27 N8 O8 P1

RESIDUE   XAL     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 N6   C5   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
xxCONECT     HOP3    1 OP3
END   
HET    XAL             39
HETNAM     XAL [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XAL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XAL    C12 H16 N5 O5 P1

RESIDUE   XAN     15
CONECT      N9     3 C4   C8   HN9
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      HN9    1 N9
CONECT      HN3    1 N3
CONECT      HN1    1 N1
CONECT      H8     1 C8
END   
HET    XAN             15
HETNAM     XAN XANTHINE
FORMUL      XAN    C5 H4 N4 O2

RESIDUE   XAO     46
CONECT      C1     4 N    C2   C7'  H1
CONECT      N      3 C1   HN1  HN2
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C7   H5
CONECT      C6     4 C5   H61  H62  H63
CONECT      C7     4 C5   H71  H72  H73
CONECT      C7'    4 C1   C1' H7'1 H7'2
CONECT      C1'    4 C7'  C2'  C6'  H1'
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C6'    4 C1'  C5' H6'1 H6'2
CONECT      C3'    4 C2'  C4' H3'1 H3'2
CONECT      C5'    4 C6'  C4' H5'1 H5'2
CONECT      C4'    4 C3'  C5' H4'1 H4'2
CONECT      H1     1 C1
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      H1'    1 C1'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H4'1    1 C4'
CONECT     H4'2    1 C4'
END   
HET    XAO             46
HETNAM     XAO CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
FORMUL      XAO    C14 H29 N1 O2

RESIDUE   XAP     16
CONECT      N1     3 C1  HN11 HN12
CONECT      C1     4 N1   C2   H11  H12
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   O1   H31  H32
CONECT      O1     2 C3   N2
CONECT      N2     3 O1  HN21 HN22
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    XAP             16
HETNAM     XAP 3-AMINOOXY-1-AMINOPROPANE
FORMUL      XAP    C3 H10 N2 O1

RESIDUE   XAR     39
CONECT      O3P    2 P   HOP3
CONECT      O1P    1 P
CONECT      P      4 O3P  O1P  O2P  O5'
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  C3'  C6'  H4'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3T
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  C7'  N9   H1'
CONECT      C7'    3 C1'  C6'  H7'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   H2
xxCONECT     HOP3    1 O3P
xxCONECT     HOP2    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3T    1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2     1 C2
END   
HET    XAR             39
HETNAM     XAR [(1R,4S,6S)-4-(6-AMINO-9H-PURIN-9-YL)-6-HYDROXYCYCLOHEX
HETNAM   2 XAR -2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XAR    C12 H16 N5 O5 P1

RESIDUE   XAT    100
CONECT      C1     4 C2   C6   C16  C17
CONECT      C2     4 C1   C3   H21  H22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   H41  H42
CONECT      C5     4 C4   C6   C18  O4
CONECT      C6     4 C1   C5   C7   O4
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  C19
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C20
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C16    4 C1  H161 H162 H163
CONECT      C17    4 C1  H171 H172 H173
CONECT      C18    4 C5  H181 H182 H183
CONECT      C19    4 C9  H191 H192 H193
CONECT      C20    4 C13 H201 H202 H203
CONECT      O3     2 C3   HO3
CONECT      O4     2 C5   C6
CONECT      C21    4 C22  C26  C36  C37
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24  O23  H23
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26  C38  O24
CONECT      C26    4 C21  C25  C27  O24
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C39
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  C40
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C15  C34  H35
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C38    4 C25 H381 H382 H383
CONECT      C39    4 C29 H391 H392 H393
CONECT      C40    4 C33 H401 H402 H403
CONECT      O23    2 C23  H1
CONECT      O24    2 C25  C26
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      HO3    1 O3
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H1     1 O23
END   
HET    XAT            100
HETSYN     XAT VIOLAXANTHIN
HETNAM     XAT (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TET
HETNAM   2 XAT RAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
FORMUL      XAT    C40 H56 O4

RESIDUE   XAV     32
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   CAP
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   CAJ
CONECT      C5     3 C4   C6   CAK
CONECT      C6     3 N1   C5   O6
CONECT      O6     2 C6   HO6
CONECT      FAB    1 CAU
CONECT      FAC    1 CAU
CONECT      FAD    1 CAU
CONECT      CAE    3 CAG  CAP  HAE
CONECT      CAF    3 CAH  CAP  HAF
CONECT      CAG    3 CAE  CAQ  HAG
CONECT      CAH    3 CAF  CAQ  HAH
CONECT      CAI    4 CAJ  SAN  HAI HAIA
CONECT      CAJ    4 C4   CAI  HAJ HAJA
CONECT      CAK    4 C5   SAN  HAK HAKA
CONECT      SAN    2 CAI  CAK
CONECT      CAP    3 C2   CAE  CAF
CONECT      CAQ    3 CAG  CAH  CAU
CONECT      CAU    4 FAB  FAC  FAD  CAQ
CONECT      HO6    1 O6
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
END   
HET    XAV             32
HETNAM     XAV 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano
HETNAM   2 XAV [4,3-d]pyrimidin-4-ol
FORMUL      XAV    C14 H11 F3 N2 O1 S1

RESIDUE   XAX     41
CONECT      P      4 O1P  O2P  O3P  O4'
CONECT      N1     2 C2   C10
CONECT      O1     1 MO
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      O2     2 MO   HO2
CONECT      N3     3 C2   C4   HN3
CONECT      S3     1 MO
CONECT      C4     3 N3   O4   C9
CONECT      O4     1 C4
CONECT      N5     3 C6   C9   HN5
CONECT      C6     4 N5   C7   C1'  H6
CONECT      C7     4 C6   N8   O3'  H7
CONECT      N8     3 C7   C10  HN8
CONECT      C9     3 C4   N5   C10
CONECT      C1'    3 C6   S1'  C2'
CONECT      S1'    2 MO   C1'
CONECT      C10    3 N1   N8   C9
CONECT      O1P    2 P   HO1P
CONECT      C2'    3 C1'  S2'  C3'
CONECT      S2'    2 MO   C2'
CONECT      O2P    1 P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C7   C3'
CONECT      O3P    2 P   HO3P
CONECT      C4'    4 C3'  O4'  H4' H4'A
CONECT      O4'    2 P    C4'
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HN8    1 N8
xxCONECT     HO1P    1 O1P
CONECT      H3'    1 C3'
xxCONECT     HO3P    1 O3P
CONECT      H4'    1 C4'
CONECT     H4'A    1 C4'
END   
HET    XAX             41
HETNAM     XAX {[(5aR,8R,9aR)-2-amino-4-oxo-6,7-di(sulfanyl-kappaS)-3,
HETNAM   2 XAX 5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]me
HETNAM   3 XAX thyl dihydrogenato(2-) phosphate}(hydroxy)oxo(thioxo)mo
HETNAM   4 XAX lybdenum
FORMUL      XAX    C10 H13 Mo1 N5 O8 P1 S3

RESIDUE   XAZ     22
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N12
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   N6
CONECT      C5     4 C4  H51C H52C H53C
CONECT      N6     3 C4   N7   C11
CONECT      N7     2 N6   C8
CONECT      C8     3 N7   N9   C10
CONECT      N9     3 C8  H91N H92N
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 N6   C10  N12
CONECT      N12    2 C2   C11
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H91N    1 N9
CONECT     H92N    1 N9
CONECT      H10    1 C10
END   
HET    XAZ             22
HETNAM     XAZ 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
FORMUL      XAZ    C8 H10 N4

RESIDUE   XBB     17
CONECT      C2     3 N1   C3   HC2
CONECT      N1     2 C2   C6
CONECT      C3     4 C2   C4  HC31 HC32
CONECT      C6     4 N1   C5  HC61 HC62
CONECT      C5     4 C6   C4   N7   HC5
CONECT      C4     4 C3   C5  HC41 HC42
CONECT      N7     3 C5  HN71 HN72
CONECT      HC2    1 C2
CONECT     HC31    1 C3
CONECT     HC32    1 C3
CONECT     HC61    1 C6
CONECT     HC62    1 C6
CONECT      HC5    1 C5
CONECT     HC41    1 C4
CONECT     HC42    1 C4
CONECT     HN71    1 N7
CONECT     HN72    1 N7
END   
HET    XBB             17
HETNAM     XBB (3S)-2,3,4,5-TETRAHYDROPYRIDIN-3-AMINE
FORMUL      XBB    C5 H10 N2

RESIDUE   XBG     24
CONECT      NBB    3 CAZ  CBA  HBB
CONECT      CAZ    4 NBB  CAT  CAQ  HAZ
CONECT      CAT    3 CAZ  OAC  OAF
CONECT      OAC    1 CAT
CONECT      CAN    4 CAY  CAL HAN1 HAN2
CONECT      OAF    2 CAT  HAF
CONECT      CAQ    4 CAZ  CAY HAQ1 HAQ2
CONECT      CAY    4 CAN  CAQ  CBA  HAY
CONECT      CBA    4 NBB  CAY  CAO  HBA
CONECT      CAL    4 CAN  CAO HAL1 HAL2
CONECT      CAO    4 CBA  CAL HAO1 HAO2
CONECT      HBB    1 NBB
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAY    1 CAY
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAF    1 OAF
END   
HET    XBG             24
HETNAM     XBG (2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC
HETNAM   2 XBG -ACID
FORMUL      XBG    C8 H13 N1 O2

RESIDUE   XBJ     59
CONECT      C01    3 C02  C10  H01
CONECT      C02    3 C01  C03  O31
CONECT      C03    3 C02  C04  O29
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  N06  C10
CONECT      N06    2 C05  C07
CONECT      C07    3 N06  N08  C21
CONECT      N08    2 C07  C09
CONECT      C09    3 N08  C10  N11
CONECT      C10    3 C01  C05  C09
CONECT      N11    3 C09  C12  H11
CONECT      C12    4 N11  C13  C16  H12
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 C12  N15 H161 H162
CONECT      C17    4 C13  C18  C19  O20
CONECT      C18    4 C17 H181 H182 H183
CONECT      C19    4 C17 H191 H192 H193
CONECT      O20    2 C17  H20
CONECT      C21    3 C07  C22  C26
CONECT      C22    3 C21  C23  O28
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  F27
CONECT      C26    3 C21  C25  H26
CONECT      F27    1 C25
CONECT      O28    2 C22  H28
CONECT      O29    2 C03  C30
CONECT      C30    4 O29 H301 H302 H303
CONECT      O31    2 C02  C32
CONECT      C32    4 O31 H321 H322 H323
CONECT      H01    1 C01
CONECT      H04    1 C04
CONECT      H11    1 N11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 O20
CONECT      H26    1 C26
CONECT      H23    1 C23
CONECT      H28    1 O28
CONECT      H24    1 C24
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
END   
HET    XBJ             59
HETNAM     XBJ 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRR
HETNAM   2 XBJ OLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
FORMUL      XBJ    C23 H27 F1 N4 O4

RESIDUE   XBK     93
CONECT      N      3 C9   HN   HNA
CONECT      C1     4 O1   C2   C33  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   C4   H2
CONECT      O2     2 C3   HO2
CONECT      C3     3 C2   O2   O3
CONECT      O3     1 C3
CONECT      C4     4 C2   C5   O12  H4
CONECT      O4     2 C6   C7
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C8   HO5
CONECT      C6     4 O4   C5   C13  H6
CONECT      O6     2 C10  HO6
CONECT      C7     4 O4   O7   C8   H7
CONECT      O7     2 C7   C11
CONECT      C8     4 O5   C7   C9   H8
CONECT      O8     2 C22  C24
CONECT      C9     4 N    C8   C10  H9
CONECT      O9     1 C24
CONECT      C10    4 O6   C9   C11  H10
CONECT      O10    2 C30 HO10
CONECT      C11    4 O7   C10  C12  H11
CONECT      O11    2 C32 HO11
CONECT      C12    4 C11  H12 H12A H12B
CONECT      O12    2 C4   C32
CONECT      C13    3 C6   C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 O8   C21  C23  H22
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 O8   O9   C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    4 C28  C30  H29 H29A
CONECT      C30    4 O10  C29  C31  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 O11  O12  C31  C33
CONECT      C33    4 C1   C32  H33 H33A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      HO2    1 O2
CONECT     HO11    1 O11
END   
HET    XBK             93
HETNAM     XBK 4,5-DE-EPOXYPIMARICIN
FORMUL      XBK    C33 H47 N1 O12

RESIDUE   XBP     30
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    XBP             30
HETNAM     XBP XYLULOSE-1,5-BISPHOSPHATE
FORMUL      XBP    C5 H12 O11 P2

RESIDUE   XBT     22
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   C5   H4   H12
CONECT      C5     4 S1   C4   H5   H13
CONECT      C6     4 C2   C7   C9   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C4
CONECT      H13    1 C5
END   
HET    XBT             22
HETSYN     XBT 2-sec-butyl-4,5-dihydrothiazole
HETNAM     XBT 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole
FORMUL      XBT    C7 H13 N1 S1

RESIDUE   XBV     57
CONECT      C1     4 C2   C5   C6   H1
CONECT      C2     4 C1   C3   C7   H2
CONECT      C3     4 C2   N4  H31C H32C
CONECT      N4     3 C3   C5   C33
CONECT      C5     4 C1   N4  H51C H52C
CONECT      C6     3 C1   O10  N11
CONECT      C7     3 C2   N8   O9
CONECT      N8     3 C7   C19  H8
CONECT      O9     1 C7
CONECT      O10    1 C6
CONECT      N11    3 C6   C12  H11
CONECT      C12    3 N11  N13  C17
CONECT      N13    2 C12  C16
CONECT      C14    3 C15  C16  CL1
CONECT      C15    3 C14  C17  H15
CONECT      C16    3 N13  C14  H16
CONECT      C17    3 C12  C15  H17
CONECT      CL1    1 C14
CONECT      C19    3 N8   C20  C24
CONECT      C20    3 C19  C23  H20
CONECT      C21    3 C22  C23  N25
CONECT      C22    3 C21  C24  H22
CONECT      C23    3 C20  C21  H23
CONECT      C24    3 C19  C22  F32
CONECT      N25    3 C21  C26  C30
CONECT      C26    3 N25  C29  H26
CONECT      C27    3 C28  C29  H27
CONECT      C28    3 C27  C30  H28
CONECT      C29    3 C26  C27  H29
CONECT      C30    3 N25  C28  O31
CONECT      O31    1 C30
CONECT      F32    1 C24
CONECT      C33    4 N4   C34 H331 H332
CONECT      C34    4 C33  F35  F36  H34
CONECT      F35    1 C34
CONECT      F36    1 C34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H11    1 N11
CONECT      H8     1 N8
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H34    1 C34
END   
HET    XBV             57
HETNAM     XBV (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOX
HETNAM   2 XBV YLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUOR
HETNAM   3 XBV O-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
FORMUL      XBV    C24 H21 Cl1 F3 N5 O3

RESIDUE   XC2     62
CONECT      S6     2 C5   C6
CONECT      C5     4 S6   C11 H5C1 H5C2
CONECT      C11    4 C5   N10  C23  H11
CONECT      N10    3 C11  C6   C10
CONECT      C6     3 S6   N10  C7
CONECT      C7     3 C6   C8   C22
CONECT      C8     3 C7   C9   C24
CONECT      C9     3 C8   C10  C26
CONECT      C10    3 N10  C9   O25
CONECT      O25    1 C10
CONECT      C26    4 C9   N5  H261 H262
CONECT      N5     3 C26  C1   C4
CONECT      C1     4 N5   C2  H1C1 H1C2
CONECT      C2     4 C1   O3  H2C1 H2C2
CONECT      O3     2 C2   C34
CONECT      C34    4 O3   C4  H341 H342
CONECT      C4     4 N5   C34 H4C1 H4C2
CONECT      C24    4 C8   C15 H241 H242
CONECT      C15    3 C24  C20  C16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C21  C16
CONECT      C21    3 C17  C27  H21
CONECT      C27    3 C21  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C16  H29
CONECT      C16    3 C15  C17  C29
CONECT      C22    4 C7   C31  C30  H22
CONECT      C31    4 C22  C30 H311 H312
CONECT      C30    4 C22  C31 H301 H302
CONECT      C23    3 C11  O33  O32
CONECT      O33    2 C23  H33
CONECT      O32    1 C23
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      H11    1 C11
CONECT      H22    1 C22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H33    1 O33
END   
HET    XC2             62
HETNAM     XC2 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTH
HETNAM   2 XC2 YLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRI
HETNAM   3 XC2 DINE-3-CARBOXYLIC ACID
FORMUL      XC2    C27 H28 N2 O4 S1

RESIDUE   XCA     72
CONECT      O3     1 C27
CONECT      C27    3 O3   O2   C25
CONECT      O2     2 C27  H1
CONECT      C25    4 C27  C26  C24  H2
CONECT      C26    4 C25  H3   H4   H5
CONECT      C24    4 C25  C23  H6   H7
CONECT      C23    4 C24  C22  H8   H9
CONECT      C22    4 C23  C20  H10  H11
CONECT      C20    4 C22  C21  C17  H12
CONECT      C21    4 C20  H13  H14  H15
CONECT      C17    4 C20  C16  C13  H16
CONECT      C16    4 C17  C15  H17  H18
CONECT      C15    4 C16  C14  H19  H20
CONECT      C14    4 C15  C8   C13  H21
CONECT      C8     4 C14  C7   C9   H22
CONECT      C7     4 C8   C6   H23  H24
CONECT      C6     3 C7   C5   H25
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H26  H27  H28
CONECT      C12    4 C13  C11  H29  H30
CONECT      C11    4 C12  C9   H31  H32
CONECT      C9     4 C8   C11  C10  H33
CONECT      C10    4 C9   C1   C19  C5
CONECT      C1     4 C10  C2   H34  H35
CONECT      C19    4 C10  H36  H37  H38
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   C3   H39
CONECT      C3     3 C4   O1   C2
CONECT      O1     2 C3   H40
CONECT      C2     4 C1   C3   H41  H42
CONECT      H1     1 O2
CONECT      H2     1 C25
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C26
CONECT      H6     1 C24
CONECT      H7     1 C24
CONECT      H8     1 C23
CONECT      H9     1 C23
CONECT      H10    1 C22
CONECT      H11    1 C22
CONECT      H12    1 C20
CONECT      H13    1 C21
CONECT      H14    1 C21
CONECT      H15    1 C21
CONECT      H16    1 C17
CONECT      H17    1 C16
CONECT      H18    1 C16
CONECT      H19    1 C15
CONECT      H20    1 C15
CONECT      H21    1 C14
CONECT      H22    1 C8
CONECT      H23    1 C7
CONECT      H24    1 C7
CONECT      H25    1 C6
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C12
CONECT      H30    1 C12
CONECT      H31    1 C11
CONECT      H32    1 C11
CONECT      H33    1 C9
CONECT      H34    1 C1
CONECT      H35    1 C1
CONECT      H36    1 C19
CONECT      H37    1 C19
CONECT      H38    1 C19
CONECT      H39    1 C4
CONECT      H40    1 O1
CONECT      H41    1 C2
CONECT      H42    1 C2
END   
HET    XCA             72
HETSYN     XCA (25S)-cholestenoic acid
HETNAM     XCA (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic 
HETNAM   2 XCA acid
FORMUL      XCA    C27 H42 O3

RESIDUE   XCC      9
CONECT      FE1    3 S2   S4   S3
CONECT      FE2    1 S3
CONECT      FE3    3 S1   S2   S4
CONECT      FE4    3 S1   S2   S3
CONECT      S1     3 FE3  FE4  NI
CONECT      S2     3 FE1  FE3  FE4
CONECT      S4     2 FE1  FE3
CONECT      S3     3 FE1  FE2  FE4
CONECT      NI     1 S1
END   
HET    XCC              9
HETSYN     XCC C CLUSTER
HETNAM     XCC FE(4)-NI(1)-S(4) CLUSTER
FORMUL      XCC    Fe4 Ni1 S4

RESIDUE   XCF     48
CONECT      N4     3 C3   HN4 HN4A
CONECT      C3     3 N4   N5   N2
CONECT      N5     2 C3   C6
CONECT      N2     2 C3   C1
CONECT      C1     3 N2   C8   H1
CONECT      C8     3 C1   C6   C9
CONECT      C6     3 N5   C8   N7
CONECT      N7     3 C6   HN7 HN7A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 C9   C11  C21
CONECT      C11    3 C10  C27  C12
CONECT      C27    3 C11  C28  H27
CONECT      C28    3 C27  C14  H28
CONECT      C14    4 C28  C24  O13  H14
CONECT      C24    4 C14  C25  C26  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C24  C25  H26 H26A
CONECT      O13    2 C14  C12
CONECT      C12    3 C11  O13  C15
CONECT      C15    3 C12  O16  C18
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      C18    3 C15  C21  O19
CONECT      C21    3 C10  C18  H21
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H1     1 C1
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
END   
HET    XCF             48
HETNAM     XCF 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]me
HETNAM   2 XCF thyl]pyrimidine-2,4-diamine
FORMUL      XCF    C19 H22 N4 O3

RESIDUE   XCG     22
CONECT      CAE    3 CAM  CAL  HAE
CONECT      CAM    3 CAE  CAC  CAN
CONECT      CAC    3 CAM  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAD    3 CAB  CAN  HAD
CONECT      CAN    3 CAM  CAD  OAJ
CONECT      OAJ    2 CAN  CAL
CONECT      CAL    3 CAE  OAJ  CAK
CONECT      CAK    3 CAL  NAH  NAI
CONECT      NAH    3 CAK  CAF  HAH
CONECT      CAF    3 NAH  CAG  HAF
CONECT      CAG    3 CAF  NAI  HAG
CONECT      NAI    2 CAK  CAG
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAH    1 NAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
END   
HET    XCG             22
HETNAM     XCG 2-(2-BENZOFURANYL)-2-IMIDAZOLINE
FORMUL      XCG    C11 H8 N2 O1

RESIDUE   XCL     37
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N1   H1'
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  HN41 HN42
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C1'  C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT     HOP3    1 OP3
END   
HET    XCL             37
HETNAM     XCL [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-Y
HETNAM   2 XCL L]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XCL    C11 H16 N3 O6 P1

RESIDUE   XCN     15
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNX
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   SG   HB   HBA
CONECT      NC     1 CS
CONECT      SG     2 CB   CS
CONECT      CS     2 NC   SG
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HNX    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HXT    1 OXT
END   
HET    XCN             15
HETNAM     XCN S-cyano-L-cysteine
FORMUL      XCN    C4 H6 N2 O2 S1

RESIDUE   XCP     20
CONECT      N      3 CB   HN   HNA
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CD     4 CG   CE   HD   HDA
CONECT      CE     4 CD   CA   HE   HEA
CONECT      CA     4 CB   CE   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HA     1 CA
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    XCP             20
HETNAM     XCP (1S,2S)-2-aminocyclopentanecarboxylic acid
FORMUL      XCP    C6 H11 N1 O2

RESIDUE   XCR     37
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  C7'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  C6'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C1'  C6'  H7'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    XCR             37
HETNAM     XCR [(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydro
HETNAM   2 XCR xycyclohex-2-en-1-yl]methyl dihydrogen phosphate
FORMUL      XCR    C11 H16 N3 O6 P1

RESIDUE   XCS     43
CONECT      P      4 OP2  OP1  O5'  OP3
CONECT      OP2    1 P
CONECT      C6     3 C5   ND   C8
CONECT      C2     3 O2   N3   ND
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  HN41 HN42
CONECT      C5     3 C6   C4   CP
CONECT      OP1    2 P   HO1P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C8   C2'  H1'
CONECT      ND     3 C6   C2   HND
CONECT      CP     3 C5   C7   HP
CONECT      CD     3 C8   C7   HD
CONECT      C8     3 C6   C1'  CD
CONECT      C7     3 CP   CD   C7A
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      C2'    4 C1'  C3' H2'1 H2'2
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO3P    1 OP3
CONECT     HN41    1 N4
CONECT     HN42    1 N4
xxCONECT     HO1P    1 OP1
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      HND    1 ND
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    XCS             43
HETNAM     XCS (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-
HETNAM   2 XCS YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITO
HETNAM   3 XCS L
FORMUL      XCS    C14 H18 N3 O7 P1

RESIDUE   XCT     37
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O5'  C4'  H5'
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  H4T
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   N3   N4
CONECT      N3     2 C2   C4
CONECT      N4     3 C4  HN41 HN42
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H4T    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    XCT             37
HETSYN     XCT 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
HETNAM     XCT 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX
HETNAM   2 XCT OPYRANOSYL)PYRIMIDIN-2(1H)-ONE
FORMUL      XCT    C10 H16 N3 O7 P1

RESIDUE   XCX     66
CONECT      N1V    2 CBB  CBC
CONECT      N2E    3 CAT  CAU  CBB
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 CBF  HAB HABA HABB
CONECT      CAC    4 CBF  HAC HACA HACB
CONECT      OAD    1 CAY
CONECT      OAE    2 CAY HOAE
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  CAM  HAG
CONECT      CAH    3 CAJ  CAZ  HAH
CONECT      CAI    3 CAK  CAZ  HAI
CONECT      CAJ    3 CAH  CBA  HAJ
CONECT      CAK    3 CAI  CBA  HAK
CONECT      CAL    3 CAF  CBC  HAL
CONECT      CAM    3 CAG  CBD  HAM
CONECT      CAN    4 CAA  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAT  HAR HARA
CONECT      CAS    4 CAU  CAZ  HAS HASA
CONECT      CAT    4 N2E  CAR  HAT HATA
CONECT      CAU    4 N2E  CAS  HAU HAUA
CONECT      OAW    2 CBA  CBF
CONECT      OAX    2 CBB  CBD
CONECT      CAY    3 OAD  OAE  CBF
CONECT      CAZ    3 CAH  CAI  CAS
CONECT      CBA    3 CAJ  CAK  OAW
CONECT      CBB    3 N1V  N2E  OAX
CONECT      CBC    3 N1V  CAL  CBD
CONECT      CBD    3 CAM  OAX  CBC
CONECT      CBF    4 CAB  CAC  OAW  CAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
END   
HET    XCX             66
HETNAM     XCX 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy
HETNAM   2 XCX )-2-methylpropanoic acid
FORMUL      XCX    C26 H34 N2 O4

RESIDUE   XCY     52
CONECT      P      4 OP3  OP2  O5'  OP1
CONECT      OP3    2 P   HOP3
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4   CH   HN4
CONECT      C5     3 C6   C4   H5
CONECT      NZ     3 CB  HNZ1 HNZ2
CONECT      CB     4 NZ   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  CH
CONECT      CH     4 N4   CZ   HH1  HH2
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP1    1 P
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT     HNZ1    1 NZ
CONECT     HNZ2    1 NZ
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH1    1 CH
CONECT      HH2    1 CH
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
END   
HET    XCY             52
HETNAM     XCY {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2
HETNAM   2 XCY H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN
HETNAM   3 XCY  PHOSPHATE
FORMUL      XCY    C17 H23 N4 O7 P1

RESIDUE   XD1     28
CONECT      C      3 O    CA   HA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HAA
CONECT      CB     4 CA   NAH  SAI  HB
CONECT      CAA    4 CAN HAAA HAAB HAAC
CONECT      CAB    4 CAN  HAB HABA HABB
CONECT      OAE    2 CAJ HOAE
CONECT      OAF    1 CAJ
CONECT      NAH    3 CB   CAM HNAH
CONECT      SAI    2 CB   CAN
CONECT      CAJ    3 OAE  OAF  CAM
CONECT      CAM    4 NAH  CAJ  CAN  HAM
CONECT      CAN    4 CAA  CAB  SAI  CAM
CONECT      HA     1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HAAC    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT     HNAH    1 NAH
CONECT      HAM    1 CAM
END   
HET    XD1             28
HETSYN     XD1 6-aminopenicillian, bound form
HETNAM     XD1 (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-th
HETNAM   2 XD1 iazolidine-4-carboxylic acid
FORMUL      XD1    C8 H14 N2 O3 S1

RESIDUE   XD2     51
CONECT      CAA    4 NBE  H1   H2   H3
CONECT      OAB    2 CAV  H4
CONECT      OAC    1 CAW
CONECT      OAD    1 CAL
CONECT      OAE    1 CAV
CONECT      OAF    2 CBB  H6
CONECT      CAG    3 CAH  CAI  H7
CONECT      CAH    3 CAG  CAJ  H8
CONECT      CAI    3 CAG  CAK  H9
CONECT      CAJ    3 CAH  CAZ  H10
CONECT      CAK    3 CAI  CAZ  H11
CONECT      CAL    3 OAD  CBC  H12
CONECT      CAM    4 SAT  CAX  H14  H15
CONECT      CAN    4 SAU  CAX  H16  H17
CONECT      NAO    2 NAP  NAQ
CONECT      NAP    2 NAO  CBA
CONECT      NAQ    2 NAO  NBE
CONECT      NAR    3 CAW  CBC  H18
CONECT      NAS    3 CAY  CBD  H5
CONECT      SAT    2 CAM  CBA
CONECT      SAU    2 CAN  CBD
CONECT      CAV    3 OAB  OAE  CAY
CONECT      CAW    3 OAC  NAR  CBB
CONECT      CAX    3 CAM  CAN  CAY
CONECT      CAY    3 NAS  CAV  CAX
CONECT      CAZ    3 CAJ  CAK  CBB
CONECT      CBA    3 NAP  SAT  NBE
CONECT      CBB    4 OAF  CAW  CAZ  H20
CONECT      CBC    4 CAL  NAR  CBD  H21
CONECT      CBD    4 NAS  SAU  CBC  H22
CONECT      NBE    3 CAA  NAQ  CBA
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 OAB
CONECT      H6     1 OAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 NAR
CONECT      H20    1 CBB
CONECT      H21    1 CBC
CONECT      H22    1 CBD
CONECT      H5     1 NAS
END   
HET    XD2             51
HETSYN     XD2 Cefamandole, bound form
HETNAM     XD2 (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2
HETNAM   2 XD2 -oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]meth
HETNAM   3 XD2 yl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FORMUL      XD2    C18 H20 N6 O5 S2

RESIDUE   XD6     44
CONECT      C1     3 C2   O1   O2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   O3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O4
CONECT      C6     3 C5   C7   CL1
CONECT      C7     3 C2   C6   C8
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  O5
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  O1  H171 H172
CONECT      O1     2 C1   C17
CONECT      O2     1 C1
CONECT      O3     2 C3   H3
CONECT      O4     2 C5   HA
CONECT      CL1    1 C6
CONECT      O5     1 C9
CONECT      C21    3 C14  O22  H21
CONECT      O22    1 C21
CONECT      H4     1 C4
CONECT      H3     1 O3
CONECT      HA     1 O4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H21    1 C21
END   
HET    XD6             44
HETSYN     XD6 RESORCYCLIC ACID MACROLACTONE
HETNAM     XD6 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,
HETNAM   2 XD6 11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDE
HETNAM   3 XD6 HYDE
FORMUL      XD6    C18 H19 Cl1 O6

RESIDUE   XD9     32
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAG    3 CAA  CAH  HAG
CONECT      CAH    3 CAG  CAM  HAH
CONECT      CAM    3 CAH  CAI  SAK
CONECT      CAI    3 CAM  CAN  HAI
CONECT      SAK    2 CAM  CAO
CONECT      CAO    3 SAK  CAN  CAQ
CONECT      CAN    3 CAI  CAO  CAR
CONECT      CAR    4 CAN  CAL  OAF  CAJ
CONECT      CAL    3 CAR  OAC  OAB
CONECT      OAC    2 CAL  HAC
CONECT      OAB    1 CAL
CONECT      OAF    2 CAR  HAF
CONECT      CAJ    4 CAR  CAP HAJ1 HAJ2
CONECT      CAP    4 CAJ  OAD  CAQ  HAP
CONECT      OAD    2 CAP  HAD
CONECT      CAQ    4 CAO  CAP  OAE  HAQ
CONECT      OAE    2 CAQ  HAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAQ    1 CAQ
CONECT      HAF    1 OAF
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT      HAC    1 OAC
CONECT      HAP    1 CAP
CONECT      HAD    1 OAD
CONECT      HAE    1 OAE
END   
HET    XD9             32
HETNAM     XD9 (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5
HETNAM   2 XD9 ,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
FORMUL      XD9    C12 H14 O5 S1

RESIDUE   XDE     26
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H1
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   O2
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      O1     2 C3   H4
CONECT      O2     2 C4   H5
CONECT      O3     2 C7   H6
CONECT      C9     4 N1   H7   H8   H9
CONECT      N1     3 C9   C8   H10
CONECT      C8     4 N1   C7   H12  H13
CONECT      C7     4 C1   O3   C8   H14
CONECT      H1     1 C2
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 O1
CONECT      H5     1 O2
CONECT      H6     1 O3
CONECT      H7     1 C9
CONECT      H8     1 C9
CONECT      H9     1 C9
CONECT      H10    1 N1
CONECT      H12    1 C8
CONECT      H13    1 C8
CONECT      H14    1 C7
END   
HET    XDE             26
HETNAM     XDE 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
FORMUL      XDE    C9 H13 N1 O3

RESIDUE   XDH     33
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAN HOAD
CONECT     CLAE    1 CAO
CONECT     CLAF    1 CAP
CONECT     CLAG    1 CAQ
CONECT     CLAH    1 CAR
CONECT      CAI    3 CAO  CAS  HAI
CONECT      CAJ    3 CAP  CAS  HAJ
CONECT      CAK    3 CAQ  CAT  HAK
CONECT      CAL    3 CAR  CAT  HAL
CONECT      CAM    3 OAC  CAO  CAP
CONECT      CAN    3 OAD  CAQ  CAR
CONECT      CAO    3CLAE  CAI  CAM
CONECT      CAP    3CLAF  CAJ  CAM
CONECT      CAQ    3CLAG  CAK  CAN
CONECT      CAR    3CLAH  CAL  CAN
CONECT      CAS    3 CAI  CAJ  CAU
CONECT      CAT    3 CAK  CAL  CAU
CONECT      CAU    4 CAA  CAB  CAS  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    XDH             33
HETNAM     XDH 4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
FORMUL      XDH    C15 H12 Cl4 O2

RESIDUE   XDI     33
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      OAC    2 CAM HOAC
CONECT      OAD    2 CAN HOAD
CONECT     BRAE    1 CAO
CONECT     BRAF    1 CAP
CONECT     BRAG    1 CAQ
CONECT     BRAH    1 CAR
CONECT      CAI    3 CAO  CAS  HAI
CONECT      CAJ    3 CAP  CAS  HAJ
CONECT      CAK    3 CAQ  CAT  HAK
CONECT      CAL    3 CAR  CAT  HAL
CONECT      CAM    3 OAC  CAO  CAP
CONECT      CAN    3 OAD  CAQ  CAR
CONECT      CAO    3BRAE  CAI  CAM
CONECT      CAP    3BRAF  CAJ  CAM
CONECT      CAQ    3BRAG  CAK  CAN
CONECT      CAR    3BRAH  CAL  CAN
CONECT      CAS    3 CAI  CAJ  CAU
CONECT      CAT    3 CAK  CAL  CAU
CONECT      CAU    4 CAA  CAB  CAS  CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
END   
HET    XDI             33
HETNAM     XDI 4,4'-propane-2,2-diylbis(2,6-dibromophenol)
FORMUL      XDI    C15 H12 Br4 O2

RESIDUE   XDK     21
CONECT      C7A    3 C3A  C9   H7A
CONECT      C3A    3 C7A  N2A  H3A
CONECT      N2A    2 C3A  C1A
CONECT      C1A    3 N2A  C5A  H1A
CONECT      C5A    3 C1A  C4   C9
CONECT      C4     3 C5A  N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   N7
CONECT      N7     3 C2  H71N H72N
CONECT      C9     3 C7A  C5A  H9
CONECT      H7A    1 C7A
CONECT      H3A    1 C3A
CONECT      H9     1 C9
CONECT      H1A    1 C1A
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H71N    1 N7
CONECT     H72N    1 N7
END   
HET    XDK             21
HETNAM     XDK 2-AMINO-4-PYRIDYL-PYRIMIDINE
FORMUL      XDK    C9 H8 N4

RESIDUE   XDL     17
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N1   C3   O2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HA
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 N1   C5  H6C1 H6C2
CONECT      O2     1 C2
CONECT      H1     1 N1
CONECT      H3     1 C3
CONECT      HA     1 O3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
END   
HET    XDL             17
HETSYN     XDL (3S)-3-HYDROXYPIPERIDIN-2-ONE
HETNAM     XDL XYLOSE-DERIVED ISOFAGOMINE LACTAM
FORMUL      XDL    C5 H9 N1 O2

RESIDUE   XDN     20
CONECT      C1     4 C2   N5   H11  H12
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   N5   H51  H52
CONECT      N5     3 C1   C5   HN5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN5    1 N5
END   
HET    XDN             20
HETSYN     XDN XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
HETNAM     XDN PIPERIDINE-3,4,5-TRIOL
FORMUL      XDN    C5 H11 N1 O3

RESIDUE   XDP     33
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O21  O22
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   P1
CONECT      O21    2 C2  HO21
CONECT      O22    2 C2  HO22
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   P2
CONECT      P1     4 O1   O1P  O2P  O3P
CONECT      P2     4 O5   O4P  O5P  O6P
CONECT      O1P    1 P1
CONECT      O2P    2 P1  HOP2
CONECT      O3P    2 P1  HOP3
CONECT      O4P    1 P2
CONECT      O5P    2 P2  HOP5
CONECT      O6P    2 P2  HOP6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT     HO21    1 O21
CONECT     HO22    1 O22
CONECT      HO3    1 O3
CONECT      HO4    1 O4
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
xxCONECT     HOP5    1 O5P
xxCONECT     HOP6    1 O6P
END   
HET    XDP             33
HETNAM     XDP D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE
FORMUL      XDP    C5 H14 O12 P2

RESIDUE   XDR     69
CONECT      CAR    4 OAV  HAR HARA  C28
CONECT      OAV    2 CAR  CAY
CONECT      CAY    3 OAV  OAD  CBM
CONECT      OAD    1 CAY
CONECT      CBM    4 CAY  OAE  CAT  CBN
CONECT      OAE    2 CBM HOAE
CONECT      CAT    4 CBM  CBL  HAT HATA
CONECT      CBL    4 CAT  OAW  NBJ  HBL
CONECT      OAW    2 CBL  CBN
CONECT      CBN    4 CBM  OAW  CAB  NBK
CONECT      CAB    4 CBN  HAB HABA HABB
CONECT      NBK    3 CBN  CBE  CBI
CONECT      CBE    3 NBK  CAM  CBB
CONECT      CAM    3 CBE  CAI  HAM
CONECT      CAI    3 CAM  CAF  HAI
CONECT      CAF    3 CAI  CAJ  HAF
CONECT      CAJ    3 CAF  CBB  HAJ
CONECT      CBB    3 CBE  CAJ  CBF
CONECT      CBF    3 CBB  CBI  CAZ
CONECT      CBI    3 NBK  CBF  CBH
CONECT      CBH    3 CBI  NBJ  CBG
CONECT      NBJ    3 CBL  CBH  CBD
CONECT      CBD    3 NBJ  CAL  CBC
CONECT      CAL    3 CBD  CAH  HAL
CONECT      CAH    3 CAL  CAG  HAH
CONECT      CAG    3 CAH  CAK  HAG
CONECT      CAK    3 CAG  CBC  HAK
CONECT      CBC    3 CBD  CAK  CBG
CONECT      CBG    3 CBH  CBC  CBA
CONECT      CBA    3 CBG  CAZ  CAX
CONECT      CAZ    3 CBF  CBA  CAS
CONECT      CAS    3 CAZ  NAU  HAS
CONECT      NAU    2 CAS  CAX
CONECT      CAX    3 CBA  NAU  OAC
CONECT      OAC    1 CAX
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      C28    4 CAR  H19  C29  H20
CONECT     HOAE    1 OAE
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HBL    1 CBL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAM    1 CAM
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAS    1 CAS
CONECT      H19    1 C28
CONECT      C29    4 C28  H21  C30  H22
CONECT      H20    1 C28
CONECT      H21    1 C29
CONECT      C30    4 C29  C31  H23  H24
CONECT      H22    1 C29
CONECT      C31    4 C30  H25  C32  H26
CONECT      H23    1 C30
CONECT      H24    1 C30
CONECT      H25    1 C31
CONECT      C32    4 C31  H27  H28  H29
CONECT      H26    1 C31
CONECT      H27    1 C32
CONECT      H28    1 C32
CONECT      H29    1 C32
END   
HET    XDR             69
HETSYN     XDR KT5720
HETNAM     XDR hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetr
HETNAM   2 XDR ahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cyclooc
HETNAM   3 XDR ta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate
FORMUL      XDR    C32 H29 N3 O5

RESIDUE   XDT     20
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HCA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 CB   CD1
CONECT      CG2    4 CB  HG21 HG22 HG23
CONECT      CD1    4 OG1 HD11 HD12 HD13
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HCA    1 CA
CONECT      HB     1 CB
CONECT     HG21    1 CG2
CONECT     HG22    1 CG2
CONECT     HG23    1 CG2
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT      HXT    1 OXT
END   
HET    XDT             20
HETNAM     XDT O-METHYL-D-THREONINE
FORMUL      XDT    C5 H11 N1 O3

RESIDUE    XE      1
END   
HET    XE               1
HETNAM     XE  XENON
FORMUL      XE     Xe1

RESIDUE   XE4     63
CONECT      C1     4 C2   C6  H11A  H12
CONECT      C2     4 C1   C3   O1   H2
CONECT      C3     4 C2   C4   H31  H32
CONECT      C4     4 C3   C5   O2   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C11  C15
CONECT      C10    3 C5  H101 H102
CONECT      O1     2 C2   HO1
CONECT      O2     2 C4   HO2
CONECT      C11    4 C9   C12  C16  H11
CONECT      C12    4 C11  C13  C18  C26
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C9   C14 H151 H152
CONECT      C16    4 C11  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C12  C17  C19  H18
CONECT      C19    2 C18  C20
CONECT      C20    2 C19  C21
CONECT      C21    2 C20  C22
CONECT      C22    2 C21  C23
CONECT      C23    4 C22  C24  O3   C25
CONECT      C24    4 C23 H241 H242 H243
CONECT      O3     2 C23  HO3
CONECT      C25    4 C23 H251 H252 H253
CONECT      C26    4 C12 H261 H262 H263
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      H11    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H18    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      HO3    1 O3
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    XE4             63
HETSYN     XE4 21-NOR-CALCITRIOL-20(22),23-DIYNE
HETNAM     XE4 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-
HETNAM   2 XE4 OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METH
HETNAM   3 XE4 YL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)
FORMUL      XE4    C26 H34 O3

RESIDUE   XED     46
CONECT      C1     4 C2   N3  H1C1 H1C2
CONECT      C2     4 C1   N4  H2C1 H2C2
CONECT      N3     3 C1   C5   C8
CONECT      N4     3 C2   C6   C7
CONECT      C5     4 N3   C6  H5C1 H5C2
CONECT      C6     4 N4   C5  H6C1 H6C2
CONECT      C7     4 N4  H7C1 H7C2 H7C3
CONECT      C8     3 N3   C9   C10
CONECT      C9     3 C8   C12  O15
CONECT      C10    3 C8   F11  C13
CONECT      F11    1 C10
CONECT      C12    3 C9   C14  N16
CONECT      C13    3 C10  C14  H13
CONECT      C14    3 C12  C13  C22
CONECT      O15    2 C9   C19
CONECT      N16    3 C12  C17  C18
CONECT      C17    3 N16  C21  H17
CONECT      C18    4 N16  C19  C20  H18
CONECT      C19    4 O15  C18 H191 H192
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C17  C22  C24
CONECT      C22    3 C14  C21  O26
CONECT      O23    1 C24
CONECT      C24    3 C21  O23  O25
CONECT      O25    2 C24  H25
CONECT      O26    1 C22
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H7C3    1 C7
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H25    1 O25
END   
HET    XED             46
HETNAM     XED DEXTROFLOXACINE
FORMUL      XED    C18 H20 F1 N3 O4

RESIDUE   XEG     50
CONECT      OAA    1 CAS
CONECT      OAB    2 CAT HOAB
CONECT      OAC    2 CAU HOAC
CONECT      OAD    2 CAV HOAD
CONECT      OAE    2 CAW HOAE
CONECT      OAF    2 CAX HOAF
CONECT      OAG    2 CAY HOAG
CONECT      OAH    2 CBB HOAH
CONECT      CAI    3 CAJ  CAU  HAI
CONECT      CAJ    3 CAI  CBA  HAJ
CONECT      CAK    3 CAT  CAY  HAK
CONECT      CAL    3 CAW  CAZ  HAL
CONECT      CAM    3 CAX  CAZ  HAM
CONECT      CAN    3 CAT  CBC  HAN
CONECT      CAO    3 CAV  CBA  HAO
CONECT      CAP    4 CBD  CBE  HAP HAPA
CONECT      OAQ    2 CAS  CBE
CONECT      OAR    2 CBC  CBF
CONECT      CAS    3 OAA  OAQ  CAZ
CONECT      CAT    3 OAB  CAK  CAN
CONECT      CAU    3 OAC  CAI  CAV
CONECT      CAV    3 OAD  CAO  CAU
CONECT      CAW    3 OAE  CAL  CBB
CONECT      CAX    3 OAF  CAM  CBB
CONECT      CAY    3 OAG  CAK  CBD
CONECT      CAZ    3 CAL  CAM  CAS
CONECT      CBA    3 CAJ  CAO  CBF
CONECT      CBB    3 OAH  CAW  CAX
CONECT      CBC    3 CAN  OAR  CBD
CONECT      CBD    3 CAP  CAY  CBC
CONECT      CBE    4 CAP  OAQ  CBF  HBE
CONECT      CBF    4 OAR  CBA  CBE  HBF
CONECT     HOAB    1 OAB
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HBE    1 CBE
CONECT      HBF    1 CBF
END   
HET    XEG             50
HETNAM     XEG (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihyd
HETNAM   2 XEG ro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
FORMUL      XEG    C22 H18 O10

RESIDUE   XEZ     28
CONECT      CAC    3 NAH  CAN  HAC
CONECT      NAH    2 CAC  NAM
CONECT      NAM    3 NAH  CAF  HAM
CONECT      CAF    3 NAM  CAN  HAF
CONECT      CAN    3 CAC  CAF  CAP
CONECT      CAP    3 CAN  CAG  NAI
CONECT      CAG    3 CAP  NAS  HAG
CONECT      NAS    3 CAG  CAR  CAQ
CONECT      NAI    2 CAP  CAE
CONECT      CAE    3 NAI  CAR  HAE
CONECT      CAR    3 NAS  CAE  NAJ
CONECT      NAJ    2 CAR  CAD
CONECT      CAD    3 NAJ  CAQ  HAD
CONECT      CAQ    3 NAS  CAD  CAO
CONECT      CAO    3 CAQ  CAB  NAK
CONECT      CAB    3 CAO  CAA  HAB
CONECT      CAA    3 CAB  NAL  HAA
CONECT      NAL    3 CAA  NAK  HAK
CONECT      NAK    2 CAO  NAL
CONECT      HAC    1 CAC
CONECT      HAM    1 NAM
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAB    1 CAB
CONECT      HAK    1 NAL
CONECT      HAA    1 CAA
END   
HET    XEZ             28
HETNAM     XEZ 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PY
HETNAM   2 XEZ RAZINE
FORMUL      XEZ    C12 H9 N7

RESIDUE   XF5     30
CONECT      C11    4 C12  N10 H111 H112
CONECT      C12    4 C11  N13 H121 H122
CONECT      N13    3 C12  C14  H13
CONECT      C14    4 N13  C15 H141 H142
CONECT      C15    4 C14  N10 H151 H152
CONECT      N10    3 C11  C15  C3
CONECT      C3     3 N10  C4   C2
CONECT      C4     3 C3   C5   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N7   H6
CONECT      N7     3 C6   C8   H7
CONECT      C8     3 C4   N7   C9
CONECT      C9     3 C8   C1   H9
CONECT      C1     3 C9   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 N13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 N7
CONECT      H9     1 C9
CONECT      H1     1 C1
END   
HET    XF5             30
HETNAM     XF5 4-(PIPERAZIN-1-YL)-1H-INDOLE
FORMUL      XF5    C12 H15 N3

RESIDUE   XFE     31
CONECT      C1     4 C2   C5   N16  H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   C6
CONECT      C5     4 C1   N4   H5   H5A
CONECT      C6     3 N4   N7   C10
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C11
CONECT      C10    3 C6   C11  C14
CONECT      C11    3 N9   C10  N12
CONECT      N12    3 C11  C13 HN12
CONECT      C13    3 N12  C14  H13
CONECT      C14    3 C10  C13  C15
CONECT      C15    4 C14  H15 H15A H15B
CONECT      N16    3 C1  HN16 HN1A
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
CONECT     HN12    1 N12
END   
HET    XFE             31
HETNAM     XFE (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol
HETNAM   2 XFE idin-3-amine
FORMUL      XFE    C11 H15 N5

RESIDUE   XFH     52
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C13  H09 H09A
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C09  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 C11  C15  H16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C26  H18 H18A
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  N22  N23
CONECT      N22    3 C22 HN22 HN2A
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C18  C21  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    XFH             52
HETNAM     XFH 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}e
HETNAM   2 XFH thyl)-4-methylpyridin-2-amine
FORMUL      XFH    C22 H26 N4

RESIDUE   XFI     85
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3   C35  H2
CONECT      N3     3 C2   C4   H3
CONECT      C4     4 N3   C5  H41C H42C
CONECT      C5     4 C4   O6   C7   H5
CONECT      O6     2 C5   H6
CONECT      C7     4 C5   C8   N15  H7
CONECT      C8     4 C7   C9  H81C H82C
CONECT      C9     3 C8   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      N15    3 C7   C16  H15
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    3 C16  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  N24
CONECT      C23    3 C18  C22  H23
CONECT      N24    3 C22  C25  S31
CONECT      C25    3 N24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      S31    4 N24  C32  O33  O34
CONECT      C32    4 S31 H321 H322 H323
CONECT      O33    1 S31
CONECT      O34    1 S31
CONECT      C35    3 C2   O36  N37
CONECT      O36    1 C35
CONECT      N37    3 C35  C38  H37
CONECT      C38    4 N37  C39  C43  H38
CONECT      C39    4 C38  C40 H391 H392
CONECT      C40    4 C39  C41 H401 H402
CONECT      C41    4 C40  C42 H411 H412
CONECT      C42    4 C41  C43 H421 H422
CONECT      C43    4 C38  C42 H431 H432
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H5     1 C5
CONECT      H6     1 O6
CONECT      H7     1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H15    1 N15
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H37    1 N37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    XFI             85
HETNAM     XFI N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOE
HETNAM   2 XFI THYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METH
HETNAM   3 XFI YLSULFONYL)(PHENYL)AMINO) BENZAMIDE
FORMUL      XFI    C33 H42 N4 O5 S1

RESIDUE   XFJ     51
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C13  H09 H09A
CONECT      N11    2 C12  C16
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C09  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C26  H18 H18A
CONECT      N21    2 C22  C26
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22 HN22 HN2A
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C18  N21  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    XFJ             51
HETNAM     XFJ 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpy
HETNAM   2 XFJ ridin-2-amine)
FORMUL      XFJ    C21 H25 N5

RESIDUE   XFK     51
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C13  H09 H09A
CONECT      N11    2 C12  C16
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C09  C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C17
CONECT      C16    3 N11  C15  H16
CONECT      C17    4 C15  C18  H17 H17A
CONECT      C18    4 C17  C26  H18 H18A
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  N22  N23
CONECT      N22    3 C22 HN22 HN2A
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C18  C21  C25
CONECT      C27    4 C24  H27 H27A H27B
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H21    1 C21
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    XFK             51
HETNAM     XFK 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-
HETNAM   2 XFK 3-yl}ethyl)-4-methylpyridin-2-amine
FORMUL      XFK    C21 H25 N5

RESIDUE   XFL     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C19
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   C29
CONECT      N11    2 C12  C16
CONECT      C12    3 N11  N12  C13
CONECT      N12    3 C12 HN12 HN1A
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 N11  C15  C18
CONECT      C17    4 C14  H17 H17A H17B
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    4 C2   C18  H19 H19A
CONECT      N21    2 C22  C26
CONECT      C22    3 N21  N22  C23
CONECT      N22    3 C22 HN22 HN2A
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  C27
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 N21  C25  C28
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C26  C29  H28 H28A
CONECT      C29    4 C6   C28  H29 H29A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT     HN12    1 N12
CONECT     HN1A    1 N12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     HN22    1 N22
CONECT     HN2A    1 N22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    XFL             51
HETNAM     XFL 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpy
HETNAM   2 XFL ridin-2-amine)
FORMUL      XFL    C21 H25 N5

RESIDUE   XFM     51
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C25
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   N26
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   N10  C14
CONECT      N10    2 C9   C11
CONECT      C11    3 N10  C12  C15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      C15    4 C11  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  N20  C24
CONECT      N20    2 C19  C21
CONECT      C21    3 N20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      N23    3 C21 HN23 HN2A
CONECT      C24    4 C19  H24 H24A H24B
CONECT      C25    4 C4   H25 H25A H25B
CONECT      N26    3 C6  HN26 HN2B
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT     HN26    1 N26
CONECT     HN2B    1 N26
END   
HET    XFM             51
HETNAM     XFM 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-
HETNAM   2 XFM 2-yl}ethyl)-4-methylpyridin-2-amine
FORMUL      XFM    C21 H25 N5

RESIDUE   XFN     54
CONECT      C01    3 C02  C06  H01
CONECT      C02    3 C01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  C08
CONECT      C07    4 C04  C34  H07 H07A
CONECT      C08    4 C06  C09  H08 H08A
CONECT      C09    4 C08  C13  H09 H09A
CONECT      C11    3 N12  C16  N17
CONECT      N12    2 C11  C13
CONECT      C13    3 C09  N12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C18
CONECT      C16    3 C11  C15  H16
CONECT      N17    3 C11 HN17 HN1A
CONECT      C18    4 C15  H18 H18A H18B
CONECT      C34    4 C07  C35  H34 H34A
CONECT      C35    3 C34  C36  N40
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  C42
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  N40  N41
CONECT      N40    2 C35  C39
CONECT      N41    3 C39 HN41 HN4A
CONECT      C42    4 C37  H42 H42A H42B
CONECT      H01    1 C01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     HN17    1 N17
CONECT     HN1A    1 N17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H36    1 C36
CONECT      H38    1 C38
CONECT     HN41    1 N41
CONECT     HN4A    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
END   
HET    XFN             54
HETNAM     XFN 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-
HETNAM   2 XFN methylpyridin-2-amine)
FORMUL      XFN    C22 H27 N5

RESIDUE   XG4     48
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      PB     4 O1B  O2B  N3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      O1G    1 PG
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      O2A    2 PA  HO2A
CONECT      O2B    2 PB  HO2B
CONECT      O2G    2 PG  HO2G
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      N3A    3 PA   PB  HN3A
CONECT      O3B    2 PB   PG
CONECT      O3G    2 PG  HO3G
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 PA   C5'
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
xxCONECT     HO2A    1 O2A
xxCONECT     HO2B    1 O2B
xxCONECT     HO2G    1 O2G
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT     HN3A    1 N3A
xxCONECT     HO3G    1 O3G
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    XG4             48
HETNAM     XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph
HETNAM   2 XG4 osphoryl]amino}phosphoryl]guanosine
FORMUL      XG4    C10 H17 N6 O12 P3

RESIDUE   XGA     43
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 P    C5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C10
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C11
CONECT      C4     3 C5   N3   CD
CONECT      C5     3 C4   C6   CP
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      C10    3 N9   C11  CD
CONECT      C11    3 N7   C10  CP
CONECT      CP     3 C5   C11  HP
CONECT      CD     3 C4   C10  HD
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     HO3'    1 O3'
END   
HET    XGA             43
HETNAM     XGA 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFU
HETNAM   2 XGA RANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
FORMUL      XGA    C14 H16 N5 O7 P1

RESIDUE   XGL     40
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C6     3 O6   C5   N1
CONECT      O6     1 C6
CONECT      C5     3 N7   C6   C4
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C6   C2   HN1
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
xxCONECT     HOP3    1 OP3
END   
HET    XGL             40
HETNAM     XGL [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XGL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XGL    C12 H16 N5 O6 P1

RESIDUE   XGP     29
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      C1     4 C2   O5   OP1  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      OP1    2 P    C1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P   HOP4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP4    1 OP4
END   
HET    XGP             29
HETNAM     XGP 1-O-phosphono-beta-D-glucopyranose
FORMUL      XGP    C6 H13 O9 P1

RESIDUE   XGR     40
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  C7'  H1'
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  C6'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C1'  C6'  H7'
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    XGR             40
HETNAM     XGR [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)
HETNAM   2 XGR -6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphat
HETNAM   3 XGR e
FORMUL      XGR    C12 H16 N5 O6 P1

RESIDUE   XGU     40
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  O5'  C4'  H5'
CONECT      O5'    2 C5'  C1'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O5'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  HN21 HN22
CONECT      N1     3 C2   C6   HN1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN1    1 N1
END   
HET    XGU             40
HETSYN     XGU 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
HETNAM     XGU 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEX
HETNAM   2 XGU OPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
FORMUL      XGU    C11 H16 N5 O7 P1

RESIDUE   XHP     20
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C10
CONECT      O4     1 C4
CONECT      N5     2 C6   C10
CONECT      C6     3 N5   C7   C6A
CONECT      C7     4 C6   N8   H7   H5
CONECT      N8     2 C7   C9
CONECT      C9     3 N1   N8   C10
CONECT      C10    3 C4   N5   C9
CONECT      C6A    3 C6   H6A H6AA
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H5     1 C7
CONECT      H6A    1 C6A
CONECT     H6AA    1 C6A
END   
HET    XHP             20
HETNAM     XHP 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
FORMUL      XHP    C7 H7 N5 O1

RESIDUE   XI2     41
CONECT      F26    1 C22
CONECT      C22    3 F26  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  F25  C19
CONECT      F25    1 C24
CONECT      C19    3 C20  C24  O18
CONECT      O18    2 C19  C3
CONECT      C3     3 O18  N2   N4
CONECT      N2     2 C3   C1
CONECT      N4     2 C3   C6
CONECT      C6     3 N4   N7   C5
CONECT      N7     3 C6   N8   HN7
CONECT      N8     2 N7   C9
CONECT      C9     3 N8   C5   N10
CONECT      C5     3 C6   C9   C1
CONECT      C1     3 N2   C5   H1
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C13  C12  H11
CONECT      C13    4 C11  H13 H13A H13B
CONECT      C12    4 C11  S14  H12 H12A
CONECT      S14    4 C12  O15  O16  C17
CONECT      O15    1 S14
CONECT      O16    1 S14
CONECT      C17    4 S14  H17 H17A H17B
CONECT      H21    1 C21
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      HN7    1 N7
CONECT      H1     1 C1
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    XI2             41
HETNAM     XI2 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfo
HETNAM   2 XI2 nyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
FORMUL      XI2    C15 H15 F2 N5 O3 S1

RESIDUE   XI7     22
CONECT      O8     1 C9
CONECT      C9     3 O8   C10  C8
CONECT      C10    3 C9   O11  O10
CONECT      O11    2 C10  H11
CONECT      O10    1 C10
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     3 C8   C1   O14
CONECT      C1     3 C7   C6   C2
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      O14    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      H11    1 O11
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    XI7             22
HETNAM     XI7 2-4-DIOXO-4-PHENYLBUTANOIC ACID
FORMUL      XI7    C10 H8 O4

RESIDUE   XIF     19
CONECT      N1     3 C2   C6   HN1
CONECT      C2     4 N1   C3   H21  H22
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   C6   H51  H52
CONECT      C6     4 N1   C5   H61  H62
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
END   
HET    XIF             19
HETSYN     XIF XYLOSE-DERIVED ISOFAGOMINE
HETNAM     XIF PIPERIDINE-3,4-DIOL
FORMUL      XIF    C5 H11 N1 O2

RESIDUE   XIG     72
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C9
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     3 C6   C10  C43
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C42
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C25
CONECT      C15    4 N14  C16  C24  H15
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C15  C19  C23
CONECT      C25    3 N14  O26  C27
CONECT      O26    1 C25
CONECT      C27    3 C25  C28  C35
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  C33
CONECT      C30    3 C29  O31  O32
CONECT      O31    2 C30 HO31
CONECT      O32    1 C30
CONECT      C33    3 C29  C34  C39
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C27  C34  C36
CONECT      C36    3 C35  O37  O38
CONECT      O37    2 C36 HO37
CONECT      O38    1 C36
CONECT      C39    3 C33  O40  O41
CONECT      O40    1 C39
CONECT      O41    2 C39 HO41
CONECT      C42    3 C12  C43  H42
CONECT      C43    3 C9   C42  H43
CONECT      H11    1 C11
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H28    1 C28
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H34    1 C34
CONECT      H42    1 C42
CONECT      H43    1 C43
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO31    1 O31
CONECT     HO37    1 O37
CONECT     HO41    1 O41
END   
HET    XIG             72
HETNAM     XIG 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetra
HETNAM   2 XIG hydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxy
HETNAM   3 XIG lic acid
FORMUL      XIG    C34 H29 N1 O8

RESIDUE   XIH     52
CONECT      C5     3 C6   C3   N16
CONECT      C6     3 C5   N7   N26
CONECT      C8     3 N7   N9   N16
CONECT      C10    4 N9   C11 H101 H102
CONECT      C13    4 C15  C12  N14  H13
CONECT      C15    4 C13  N9  H151 H152
CONECT      C17    4 N16  C18 H171 H172
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C24    2 C23  N25
CONECT      C28    3 N    N26  O29
CONECT      C      4 N    H1   H2   H3
CONECT      N      3 C28  C    C3
CONECT      C3     3 C5   N    O
CONECT      O      1 C3
CONECT      N7     2 C6   C8
CONECT      N9     3 C8   C10  C15
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C13  C11 H121 H122
CONECT      N14    3 C13 H141 H142
CONECT      N16    3 C5   C8   C17
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C24  C18
CONECT      N25    1 C24
CONECT      N26    3 C6   C28  C27
CONECT      C27    4 N26 H271 H272 H273
CONECT      O29    1 C28
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H1     1 C
CONECT      H2     1 C
CONECT      H3     1 C
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H19    1 C19
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    XIH             52
HETNAM     XIH 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIO
HETNAM   2 XIH XO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
FORMUL      XIH    C20 H23 N7 O2

RESIDUE   XIL     35
CONECT      C1     4 C2   O5   O4'  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C1   C5
CONECT      N1'    3 C2'  C6'  HN'
CONECT      C2'    3 N1'  C3'  O2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O2'    1 C2'
CONECT      O3'    2 C3'  HO'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1   C4'
CONECT      C5'    4 C4'  C6' H5'1 H5'2
CONECT      C6'    4 N1'  C5' H6'1 H6'2
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HN'    1 N1'
CONECT      H3'    1 C3'
CONECT      HO'    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
END   
HET    XIL             35
HETNAM     XIL 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)
HETNAM   2 XIL -PIPERIDIN-2-ONE
FORMUL      XIL    C10 H17 N1 O7

RESIDUE   XIM     22
CONECT      C1     3 C2   N1   N21
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   N1   H51  H52
CONECT      N1     3 C1   C5   C17
CONECT      C17    3 N1   C18  H17
CONECT      C18    3 C17  N21  H18
CONECT      N21    2 C1   C18
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    XIM             22
HETSYN     XIM XYLOSE-DERIVED IMIDAZOLE
HETNAM     XIM 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
FORMUL      XIM    C7 H10 N2 O3

RESIDUE   XIN     73
CONECT      C1     3 C2   C3   C4
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   C7   N8
CONECT      C4     3 C1   N9   O10
CONECT      C5     3 C2   C11  N9
CONECT      C6     3 C2   C12  H6
CONECT      C7     3 C3   C14  C13
CONECT      C11    3 C5   C16  H11
CONECT      C12    3 C6   C16  H12
CONECT      C15    3 C19  C20  N8
CONECT      C16    3 C11  C12  C21
CONECT      C17    3 C22  C13  H17
CONECT      C18    3 C14  C22  H18
CONECT      C19    3 C15  C23  H19
CONECT      C21    3 C16  O25  O26
CONECT      C23    3 C19  C27  H23
CONECT      C24    3 C27  C20  H24
CONECT      O25    2 C21  C28
CONECT      O26    1 C21
CONECT      C27    3 C23  C24  N29
CONECT      C30    3 C32  O33  N29
CONECT      C31    4 N29  H31 H31A H31B
CONECT      C32    4 C30  N34  H32 H32A
CONECT      C35    4 C37  N34  H35 H35A
CONECT      C36    4 C38  N34  H36 H36A
CONECT      C37    4 C35  N39  H37 H37A
CONECT      C38    4 C36  N39  H38 H38A
CONECT      C40    4 N39  H40 H40A H40B
CONECT      O33    1 C30
CONECT      N34    3 C32  C35  C36
CONECT      N39    3 C37  C38  C40
CONECT      N29    3 C27  C30  C31
CONECT      C20    3 C15  C24  H20
CONECT      N8     3 C3   C15  HN8
CONECT      C14    3 C7   C18  H14
CONECT      C22    3 C17  C18  H22
CONECT      C13    3 C7   C17  H13
CONECT      C28    4 O25  H28 H28A H28B
CONECT      N9     3 C4   C5   HN9
CONECT      O10    1 C4
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H20    1 C20
CONECT      HN8    1 N8
CONECT      H14    1 C14
CONECT      H22    1 C22
CONECT      H13    1 C13
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      HN9    1 N9
END   
HET    XIN             73
HETNAM     XIN methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acet
HETNAM   2 XIN yl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-di
HETNAM   3 XIN hydro-1H-indole-6-carboxylate
FORMUL      XIN    C31 H33 N5 O4

RESIDUE   XIX     12
CONECT      N1     2 N2   C6
CONECT      N2     3 N1   C2   H2
CONECT      N4     3 C2  H41N H42N
CONECT      C6     3 N1   N7   N8
CONECT      N7     2 C6   C2
CONECT      N8     3 C6  H81N H82N
CONECT      C2     3 N2   N4   N7
CONECT      H2     1 N2
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT     H81N    1 N8
CONECT     H82N    1 N8
END   
HET    XIX             12
HETNAM     XIX 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE
FORMUL      XIX    C2 H5 N5

RESIDUE   XIY     19
CONECT      NG     2 CD1  CD2
CONECT      CD1    3 NG   NE1  C
CONECT      NE1    3 CD1  CE2  HE1
CONECT      CE2    3 NE1  CZ2  CD2
CONECT      CZ2    3 CE2  CH2  HZ2
CONECT      CH2    3 CZ2  CZ3  HH2
CONECT      CZ3    3 CH2  CE3  HZ3
CONECT      CE3    3 CZ3  CD2  HE3
CONECT      CD2    3 NG   CE2  CE3
CONECT      C      4 CD1  O    HC1  HC2
CONECT      O      2 C    H
CONECT      HE1    1 NE1
CONECT      HC1    1 C
CONECT      HC2    1 C
CONECT      HZ2    1 CZ2
CONECT      HH2    1 CH2
CONECT      HZ3    1 CZ3
CONECT      HE3    1 CE3
CONECT      H      1 O
END   
HET    XIY             19
HETSYN     XIY 1H-BENZIMIDAZOL-2-YLMETHANOL
HETNAM     XIY 2-HYDROXYMETHYL-BENZOIMIDAZOLE
FORMUL      XIY    C8 H8 N2 O1

RESIDUE   XIZ     18
CONECT      C1     3 O1   O2   C2
CONECT      O1     1 C1
CONECT      O2     2 C1   H2
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C1'  H3
CONECT      C1'    3 C3   C2'  C6'
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  N4   H3'
CONECT      C5'    3 C6'  N4   H5'
CONECT      C6'    3 C1'  C5'  H6'
CONECT      N4     2 C3'  C5'
CONECT      H2     1 O2
CONECT      HA     1 C2
CONECT      H3     1 C3
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
END   
HET    XIZ             18
HETSYN     XIZ (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
HETNAM     XIZ (E)-PYRIDIN-4-YL-ACRYLIC ACID
FORMUL      XIZ    C8 H7 N1 O2

RESIDUE   XJ0     19
CONECT      OB     1 C
CONECT      C      3 OB   OA   CA
CONECT      OA     2 C    HA
CONECT      CA     3 C    CB   HB
CONECT      CB     3 CA   CG   HC
CONECT      CG     3 CB   CD   C10
CONECT      CD     3 CG   NE   HD
CONECT      NE     2 CD   CZ
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    3 CZ  HH21 HH22
CONECT      NH1    2 CZ   C10
CONECT      C10    3 CG   NH1  H10
CONECT      HA     1 OA
CONECT      HB     1 CA
CONECT      HC     1 CB
CONECT      HD     1 CD
CONECT      H10    1 C10
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
END   
HET    XJ0             19
HETSYN     XJ0 (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID
HETNAM     XJ0 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID
FORMUL      XJ0    C7 H7 N3 O2

RESIDUE   XJ1     47
CONECT      C3     4 C4   C2  H31C H32C
CONECT      C4     4 C3   C5  H41C H42C
CONECT      C5     4 C4   N8   C6   H5
CONECT      N8     3 C5  H81N H82N
CONECT      C6     4 C5   C7  H61C H62C
CONECT      C7     4 C6   C2  H71C H72C
CONECT      C2     4 C3   C7   N1   H2
CONECT      N1     3 C2   C9   H1
CONECT      C9     3 N1   N10  C14
CONECT      N10    2 C9   C11
CONECT      C14    3 C9   N13  H14
CONECT      N13    2 C14  C12
CONECT      C12    3 N13  C11  H12
CONECT      C11    3 N10  C12  C15
CONECT      C15    3 C11  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C20    3 C15  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  C21
CONECT      C21    3 C17  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23  H24
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H81N    1 N8
CONECT     H82N    1 N8
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 N1
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 O24
END   
HET    XJ1             47
HETNAM     XJ1 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-
HETNAM   2 XJ1 YL}PHENYL)PROP-2-ENOIC ACID
FORMUL      XJ1    C19 H22 N4 O2

RESIDUE   XJG     44
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   C5   C21
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C17
CONECT      C10    4 N9   C11 H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  C17
CONECT      C17    4 N9   C16 H171 H172
CONECT      C18    3 C6   O19  C20
CONECT      O19    2 C18  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3 C4   C20  O22
CONECT      O22    2 C21  C19
CONECT      C19    4 O22 H191 H192 H193
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 O19
CONECT      H20    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    XJG             44
HETNAM     XJG 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-
HETNAM   2 XJG 2-YL-PHENYL)METHANONE
FORMUL      XJG    C19 H21 N1 O3

RESIDUE   XJH     50
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C07
CONECT      C07    4 C06  C3'  H07 H07A
CONECT      N1'    3 C2'  C5' HN1'
CONECT      O10    2 C11  C4'
CONECT      C11    3 O10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  O20
CONECT      C16    3 C11  C15  H16
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      O20    2 C15  C21
CONECT      C21    3 O20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C07  C2'  C4'  H3'
CONECT      C4'    4 O10  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     HN1'    1 N1'
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    XJH             50
HETNAM     XJH 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}
HETNAM   2 XJH pyridin-2-amine
FORMUL      XJH    C22 H23 N3 O2

RESIDUE   XJS    132
CONECT      C1     2 C3   C5
CONECT      N1     3 C2   C6   C1'
CONECT      O1     2 P1   P2
CONECT      P1     4 O1   O10  O11  O5'
CONECT      C2     3 N1   O2   N3
CONECT      N2     3 C7   C8   HN2
CONECT      O2     1 C2
CONECT      P2     4 O1   O3   O8   O9
CONECT      C3     2 C1   C7
CONECT      N3     3 C2   C4   HN3
CONECT      O3     2 P2   P3
CONECT      P3     4 O3   O5   O6   O7
CONECT      C4     3 N3   O4   C5
CONECT      N4     3 C11  C12  C13
CONECT      O4     1 C4
CONECT      C5     3 C1   C4   C6
CONECT      N5     3 C15  C18  HN5
CONECT      O5     1 P3
CONECT      C6     3 N1   C5   H6
CONECT      N6     3 C17  C19  HN6
CONECT      O6     2 P3   HO6
CONECT      C7     4 N2   C3   H7   H7A
CONECT      N7     3 C25  C30  C31
CONECT      O7     2 P3   HO7
CONECT      C8     3 N2   C9   O13
CONECT      N8     3 C24  C26  C28
CONECT      O8     2 P2   HO8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      O9     1 P2
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    4 C9   C11  H10 H10A
CONECT      O10    2 P1  HO10
CONECT      C11    3 N4   C10  O14
CONECT      O11    1 P1
CONECT      C12    4 N4   C14  H12  H54
CONECT      O12    2 C3' HO12
CONECT      C13    4 N4   C16  H13 H13A
CONECT      O13    1 C8
CONECT      C14    4 C12  C15  H14  H55
CONECT      O14    1 C11
CONECT      C15    4 N5   C14  H15 H15A
CONECT      O15    1 C18
CONECT      C16    4 C13  C17  H16 H16A
CONECT      O16    1 C19
CONECT      C17    4 N6   C16  H17 H17A
CONECT      O17    1 C24
CONECT      C18    3 N5   O15  C20
CONECT      O18    1 C25
CONECT      C19    3 N6   O16  C21
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C20    4 C18  C22  H20 H20A
CONECT      C21    4 C19  C23  H21 H21A
CONECT      C22    4 C20  C25  H22 H22A
CONECT      C23    4 C21  C24  H23 H23A
CONECT      C24    3 N8   O17  C23
CONECT      C25    3 N7   O18  C22
CONECT      C26    4 N8   C27  H26  H56
CONECT      C27    4 C26  H27 H27A  H57
CONECT      C28    4 N8   C29  H28  H58
CONECT      C29    4 C28  H29 H29A  H59
CONECT      C3'    4 O12  C2'  C4'  H3'
CONECT      C30    4 N7   C32  H30  H60
CONECT      C31    4 N7   C33  H31  H61
CONECT      C32    4 C30  H32 H32A  H62
CONECT      C33    4 C31  H33 H33A  H63
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P1   C5'
CONECT      HN2    1 N2
CONECT      HN3    1 N3
CONECT      HN5    1 N5
CONECT      H6     1 C6
CONECT      HN6    1 N6
xxCONECT      HO6    1 O6
CONECT      H7     1 C7
CONECT      H7A    1 C7
xxCONECT      HO7    1 O7
xxCONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
xxCONECT     HO10    1 O10
CONECT      H12    1 C12
CONECT     HO12    1 O12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H3'    1 C3'
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H54    1 C12
CONECT      H55    1 C14
CONECT      H56    1 C26
CONECT      H57    1 C27
CONECT      H58    1 C28
CONECT      H59    1 C29
CONECT      H60    1 C30
CONECT      H61    1 C31
CONECT      H62    1 C32
CONECT      H63    1 C33
END   
HET    XJS            132
HETNAM     XJS 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino
HETNAM   2 XJS }propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraaza
HETNAM   3 XJS icos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
FORMUL      XJS    C38 H63 N8 O20 P3

RESIDUE   XJX     59
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   C5   C31
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C28
CONECT      C7     3 C6   O8   N9
CONECT      O8     1 C7
CONECT      N9     3 C7   C10  C27
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C10  C12  C26
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C25
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 C15  C18  C24
CONECT      C18    4 N16  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C22  C23
CONECT      C22    4 N20 H221 H222 H223
CONECT      C23    4 N20  C24 H231 H232
CONECT      C24    4 N16  C23 H241 H242
CONECT      C25    3 C14  C26  H25
CONECT      C26    3 C11  C25  C27
CONECT      C27    3 N9   C26  H27
CONECT      C28    3 C6   O29  C30
CONECT      O29    2 C28  H29
CONECT      C30    3 C28  C31  H30
CONECT      C31    3 C4   C30  O32
CONECT      O32    2 C31  H32
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT      H27    1 C27
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H25    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H29    1 O29
CONECT      H30    1 C30
CONECT      H32    1 O32
END   
HET    XJX             59
HETNAM     XJX (2,4-DIHYDROXY-5-PROPAN-2-YL-PHENYL)-[5-[(4-METHYLPIPER
HETNAM   2 XJX AZIN-1-YL)METHYL]ISOINDOL-2-YL]METHANONE
FORMUL      XJX    C24 H29 N3 O3

RESIDUE   XK0     32
CONECT      N13    3 C8  H131 H132
CONECT      C8     3 N13  N3   S12
CONECT      N3     2 C8   C1
CONECT      S12    2 C8   C9
CONECT      C9     4 S12  C4  H91C H92C
CONECT      C4     4 C9   C1  H41C H42C
CONECT      C1     4 N3   C4   C5   C2
CONECT      C5     4 C1  H51C H52C H53C
CONECT      C2     3 C1   C7   C6
CONECT      C7     3 C2   C11  H7
CONECT      C11    3 C7   C14  H11
CONECT      C14    3 C11  O15  C10
CONECT      O15    2 C14  C16
CONECT      C16    4 O15 H161 H162 H163
CONECT      C10    3 C14  C6   H10
CONECT      C6     3 C2   C10  H6
CONECT     H131    1 N13
CONECT     H132    1 N13
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    XK0             32
HETNAM     XK0 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiaz
HETNAM   2 XK0 in-2-amine
FORMUL      XK0    C12 H16 N2 O1 S1

RESIDUE   XK2     84
CONECT      C1     3 O1   N2   N7
CONECT      O1     1 C1
CONECT      N2     3 C1   C2   C3
CONECT      C2     4 N2   C20 H21A H22A
CONECT      C3     4 N2   C4   C31  H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   HO5
CONECT      C6     4 C5   N7   C61  H6
CONECT      N7     3 C1   C6   C7
CONECT      C7     4 N7   C70 H71A  H72
CONECT      C20    3 C2   C21  C29
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C23  C27  C29
CONECT      C29    3 C20  C28  H29
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C32  C36  H37
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64  H63
CONECT      C64    3 C63  C65  H64
CONECT      C65    3 C64  C66  H65
CONECT      C66    3 C65  C67  H66
CONECT      C67    3 C62  C66  H67
CONECT      C70    3 C7   C71  C79
CONECT      C71    3 C70  C72  H71
CONECT      C72    3 C71  C73  C77
CONECT      C73    3 C72  C74  H73
CONECT      C74    3 C73  C75  H74
CONECT      C75    3 C74  C76  H75
CONECT      C76    3 C75  C77  H76
CONECT      C77    3 C72  C76  C78
CONECT      C78    3 C77  C79  H78
CONECT      C79    3 C70  C78  H79
CONECT     H21A    1 C2
CONECT     H22A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT     H71A    1 C7
CONECT      H72    1 C7
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT      H63    1 C63
CONECT      H64    1 C64
CONECT      H65    1 C65
CONECT      H66    1 C66
CONECT      H67    1 C67
CONECT      H71    1 C71
CONECT      H73    1 C73
CONECT      H74    1 C74
CONECT      H75    1 C75
CONECT      H76    1 C76
CONECT      H78    1 C78
CONECT      H79    1 C79
END   
HET    XK2             84
HETNAM     XK2 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROX
HETNAM   2 XK2 Y-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1
HETNAM   3 XK2 ,3-DIAZEPIN-2-ONE
FORMUL      XK2    C41 H38 N2 O3

RESIDUE   XK3     44
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    4 C01  C03 H021 H022
CONECT      C03    3 C02  C04  C07
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  S06  H05
CONECT      S06    2 C05  C07
CONECT      C07    3 C03  S06  C08
CONECT      C08    3 C07  C09  N23
CONECT      C09    3 C08  N10  H09
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  N12  C13
CONECT      N12    3 C11 H121 H122
CONECT      C13    3 C11  C14  N23
CONECT      C14    4 C13  C15  C22  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18  C21  H17
CONECT      C18    3 C17  O19  O20
CONECT      O19    1 C18
CONECT      O20    2 C18  H20
CONECT      C21    4 C17  C22 H211 H212
CONECT      C22    4 C14  C21 H221 H222
CONECT      N23    2 C08  C13
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H09    1 C09
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 O20
END   
HET    XK3             44
HETNAM     XK3 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHE
HETNAM   2 XK3 XANE-1-CARBOXYLIC ACID
FORMUL      XK3    C17 H21 N3 O2 S1

RESIDUE   XK9     46
CONECT      O3     1 N7
CONECT      N7     3 O3   O2   C3
CONECT      O2     1 N7
CONECT      C3     3 N7   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   N1   C5
CONECT      N1     3 C4   C8   HA
CONECT      C8     3 N1   C7   C9
CONECT      C7     3 C8   C5   H7
CONECT      C5     3 C4   C7   C6
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      C9     3 C8   O1   N2
CONECT      O1     1 C9
CONECT      N2     3 C9   C10  HB
CONECT      C10    3 N2   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  C16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      C16    3 C13  C17  N3
CONECT      C17    4 C16 H171 H172 H173
CONECT      N3     2 C16  N4
CONECT      N4     3 N3   C18  H4
CONECT      C18    3 N4   N6   N5
CONECT      N6     2 C18  H6A
CONECT      N5     3 C18  OBC  H5
CONECT      OBC    2 N5   HBC
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      HA     1 N1
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT      HB     1 N2
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H4     1 N4
CONECT      H5     1 N5
CONECT      HBC    1 OBC
CONECT      H6A    1 N6
END   
HET    XK9             46
HETNAM     XK9 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]
HETNAM   2 XK9 phenyl}-7-nitro-1H-indole-2-carboxamide
FORMUL      XK9    C18 H17 N7 O4

RESIDUE   XKL     43
CONECT      O28    1 C24
CONECT      C24    3 O28  N25  C22
CONECT      N25    3 C24  C26  H25
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 C26 H271 H272 H273
CONECT      C22    3 C24  N21  C23
CONECT      N21    2 C22  O20
CONECT      O20    2 N21  C19
CONECT      C23    3 C22  C19  H23
CONECT      C19    3 O20  C23  C5
CONECT      C5     3 C19  C4   C6
CONECT      C4     3 C5   O7   C3
CONECT      O7     2 C4   H7
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     2 C2   H8
CONECT      C6     3 C5   C1   O9
CONECT      C1     3 C2   C6   H1
CONECT      O9     2 C6   C10
CONECT      C10    3 O9   C15  C11
CONECT      C15    3 C10  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  N16  C12
CONECT      N16    3 C13  O18  O17
CONECT      O18    1 N16
CONECT      O17    1 N16
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C10  C12  H11
CONECT      H25    1 N25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H23    1 C23
CONECT      H7     1 O7
CONECT      H3     1 C3
CONECT      H8     1 O8
CONECT      H1     1 C1
CONECT      H15    1 C15
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    XKL             43
HETNAM     XKL 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-
HETNAM   2 XKL oxazole-3-carboxamide
FORMUL      XKL    C18 H15 N3 O7

RESIDUE   XL1      9
CONECT      CA     4 CB   HA1  HA2  HA3
CONECT      CB     4 CA   SG   HB1  HB2
CONECT      SG     2 CB   HSG
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HSG    1 SG
END   
HET    XL1              9
HETNAM     XL1 ETHANETHIOL
FORMUL      XL1    C2 H6 S1

RESIDUE   XL3     12
CONECT      CA     4 CB   HA   HAA  HAB
CONECT      CB     4 CA   CC   HB   HBA
CONECT      CC     4 CB   SG   HC   HCA
CONECT      SG     2 CC   HSG
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HAB    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HSG    1 SG
END   
HET    XL3             12
HETNAM     XL3 propane-1-thiol
FORMUL      XL3    C3 H8 S1

RESIDUE   XLC     57
CONECT      C1     3 C2   C6   N7
CONECT      C2     3 C1   C3   HC2
CONECT      C3     3 C2   C4   HC3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   HN7
CONECT      C9     3 N7   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  N17
CONECT      C13    3 C12  C14 HC13
CONECT      C14    3 C13  C15 HC14
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C11  C15 HC16
CONECT      N17    3 C12  C19 HN17
CONECT      C19    3 N17  O20  C21
CONECT      O20    1 C19
CONECT      C21    3 C19  S22  C25
CONECT      S22    2 C21  C23
CONECT      C23    3 S22  C24 HC23
CONECT      C24    3 C23  C25  C26
CONECT      C25    3 C21  C24  CL3
CONECT      CL3    1 C25
CONECT      C26    4 C24  N27 H261 H262
CONECT      N27    3 C26  C29  C34
CONECT      C29    4 N27  C30 H291 H292
CONECT      C30    4 C29  N31 H301 H302
CONECT      N31    3 C30  C33  C35
CONECT      C33    4 N31  C34 H331 H332
CONECT      C34    4 N27  C33 H341 H342
CONECT      C35    4 N31 H351 H352 H353
CONECT      HC2    1 C2
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT     HC13    1 C13
CONECT     HC14    1 C14
CONECT     HC16    1 C16
CONECT     HN17    1 N17
CONECT     HC23    1 C23
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
END   
HET    XLC             57
HETNAM     XLC 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL
HETNAM   2 XLC ]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENE
HETNAM   3 XLC CARBOXAMIDE
FORMUL      XLC    C24 H23 Cl3 N4 O2 S1

RESIDUE   XLD     56
CONECT      C1     3 N2   C6   N7
CONECT      N2     2 C1   C3
CONECT      C3     3 N2   C4   HC3
CONECT      C4     3 C3   CL1  C5
CONECT      CL1    1 C4
CONECT      C5     3 C4   C6   HC5
CONECT      C6     3 C1   C5   HC6
CONECT      N7     3 C1   C9   HN7
CONECT      C9     3 N7   O10  C11
CONECT      O10    1 C9
CONECT      C11    3 C9   C12  C16
CONECT      C12    3 C11  C13  N19
CONECT      C13    3 C12  C14  O17
CONECT      C14    3 C13  C15 H141
CONECT      C15    3 C14  CL2  C16
CONECT      CL2    1 C15
CONECT      C16    3 C11  C15 H161
CONECT      O17    2 C13  C18
CONECT      C18    4 O17 H181 H182 H183
CONECT      N19    3 C12  C20 H191
CONECT      C20    3 N19  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  S23  C26
CONECT      S23    2 C22  C24
CONECT      C24    3 S23  C25 H241
CONECT      C25    3 C24  C26  C28
CONECT      C26    3 C22  C25  CL3
CONECT      CL3    1 C26
CONECT      C28    4 C25  N29 H281 H282
CONECT      N29    3 C28  C31  C32
CONECT      C31    4 N29 H311 H312 H313
CONECT      C32    3 N29  N33  O36
CONECT      N33    2 C32  C34
CONECT      C34    4 N33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C32  C35
CONECT      HC3    1 C3
CONECT      HC5    1 C5
CONECT      HC6    1 C6
CONECT      HN7    1 N7
CONECT     H141    1 C14
CONECT     H161    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 N19
CONECT     H241    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
END   
HET    XLD             56
HETNAM     XLD 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CA
HETNAM   2 XLD RBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)ME
HETNAM   3 XLD THYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
FORMUL      XLD    C23 H20 Cl3 N5 O4 S1

RESIDUE   XLF     20
CONECT      O10    2 C4  HO10
CONECT      C4     4 O10  C5   C3   H4
CONECT      C5     4 C4   O1   H5   H5A
CONECT      O1     2 C5   C2
CONECT      C3     4 C4   O9   C2   H3
CONECT      O9     2 C3   HO9
CONECT      C2     4 O1   C3   O8   C6
CONECT      O8     2 C2   HO8
CONECT      C6     4 C2   O7   H6   H6A
CONECT      O7     2 C6   HO7
CONECT     HO10    1 O10
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H3     1 C3
CONECT      HO9    1 O9
CONECT      HO8    1 O8
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO7    1 O7
END   
HET    XLF             20
HETNAM     XLF beta-D-xylulofuranose
FORMUL      XLF    C5 H10 O5

RESIDUE   XLI     89
CONECT      C      3 O    CH3  N
CONECT      O      1 C
CONECT      CH3    4 C    H1   H2   H3
CONECT      N      3 C    CA   H
CONECT      CA     4 N    C1   CB   HA
CONECT      C1     3 CA   O1   N1
CONECT      O1     1 C1
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD1  CD2  HG
CONECT      CD1    4 CG  HD11 HD12 HD13
CONECT      CD2    4 CG  HD21 HD22 HD23
CONECT      N1     3 C1   CA1  H4
CONECT      CA1    4 N1   C2   CB1  HA1
CONECT      C2     3 CA1  O2   N2
CONECT      O2     1 C2
CONECT      CB1    4 CA1  CG1 HB21 HB31
CONECT      CG1    4 CB1  SD   HG2  HG3
CONECT      SD     2 CG1  CE
CONECT      CE     4 SD   HE1  HE2  HE3
CONECT      N2     3 C2   CA2  H5
CONECT      CA2    4 N2   C3   CB2  HA2
CONECT      C3     4 CA2  O3   CM   H51
CONECT      O3     2 C3   H52
CONECT      CB2    4 CA2  CG2 HB22 HB32
CONECT      CG2    4 CB2 CD11 CD21  HG1
CONECT     CD11    4 CG2 HD14 HD15 HD16
CONECT     CD21    4 CG2 HD24 HD25 HD26
CONECT      CM     4 C3   CA3  HM2  HM3
CONECT      CA3    4 CM   CB3  C4   HA3
CONECT      CB3    4 CA3  HB1 HB23 HB33
CONECT      C4     3 CA3  O4   N3
CONECT      O4     1 C4
CONECT      C11    4 N3   C21  H11  H12
CONECT      N3     3 C4   C11  HN2
CONECT      C21    4 C11  C31  H21  H22
CONECT      C31    4 C21  C41  H31  H32
CONECT      C41    4 C31  H41  H42  H43
CONECT      H1     1 CH3
CONECT      H2     1 CH3
CONECT      H3     1 CH3
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG     1 CG
CONECT     HD11    1 CD1
CONECT     HD12    1 CD1
CONECT     HD13    1 CD1
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT     HD23    1 CD2
CONECT      H4     1 N1
CONECT      HA1    1 CA1
CONECT     HB21    1 CB1
CONECT     HB31    1 CB1
CONECT      HG2    1 CG1
CONECT      HG3    1 CG1
CONECT      HE1    1 CE
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      H5     1 N2
CONECT      HA2    1 CA2
CONECT     HB22    1 CB2
CONECT     HB32    1 CB2
CONECT      HG1    1 CG2
CONECT     HD14    1CD11
CONECT     HD15    1CD11
CONECT     HD16    1CD11
CONECT     HD24    1CD21
CONECT     HD25    1CD21
CONECT     HD26    1CD21
CONECT      H51    1 C3
CONECT      H52    1 O3
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HA3    1 CA3
CONECT      HB1    1 CB3
CONECT     HB23    1 CB3
CONECT     HB33    1 CB3
CONECT      H11    1 C11
CONECT      H12    1 C11
CONECT      HN2    1 N3
CONECT      H21    1 C21
CONECT      H22    1 C21
CONECT      H31    1 C31
CONECT      H32    1 C31
CONECT      H41    1 C41
CONECT      H42    1 C41
CONECT      H43    1 C41
END   
HET    XLI             89
HETNAM     XLI N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydrox
HETNAM   2 XLI y-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
FORMUL      XLI    C27 H52 N4 O5 S1

RESIDUE   XLM     44
CONECT      C1     4 C2   O5   O3'  H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5  H5C1 H5C2
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      C1'    4 C2'  O1'  O5'  H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      C4'    4 C3'  C5'  O4'  H4'
CONECT      C5'    4 C4'  C6'  O5'  H5'
CONECT      C6'    4 C5'  O6' H6'1 H6'2
CONECT      C7'    4 O1' H7'1 H7'2 H7'3
CONECT      O1'    2 C1'  C7'
CONECT      O2'    2 C2'  HD
CONECT      O3'    2 C1   C3'
CONECT      O4'    2 C4'  HE
CONECT      O5'    2 C1'  C5'
CONECT      O6'    2 C6'  H6'
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT      HA     1 O2
CONECT      HB     1 O3
CONECT      HC     1 O4
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     H7'3    1 C7'
CONECT      HD     1 O2'
CONECT      HE     1 O4'
CONECT      H6'    1 O6'
END   
HET    XLM             44
HETNAM     XLM METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE
FORMUL      XLM    C12 H22 O10

RESIDUE   XLS     20
CONECT      C1     3 C2   O1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     1 C1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XLS             20
HETNAM     XLS D-XYLOSE (LINEAR FORM)
FORMUL      XLS    C5 H10 O5

RESIDUE   XLX     37
CONECT      O13    1 C12
CONECT      C12    3 O13  C11  N8
CONECT      C11    4 C12  H1   H2   C9
CONECT      N8     3 C12  C7   H4
CONECT      C7     4 N8   C6   H5   H6
CONECT      C6     4 C7   N1   H7   H8
CONECT      N1     3 C6   C2   H9
CONECT      C2     3 N1   O15  C3
CONECT      O15    1 C2
CONECT      C3     4 C2   H10  H11  C1
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H4     1 N8
CONECT      H5     1 C7
CONECT      H6     1 C7
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 N1
CONECT      H10    1 C3
CONECT      H11    1 C3
CONECT      C1     4 C3   C4   H3   H12
CONECT      C4     3 C1   O2   O1
CONECT      O2     1 C4
CONECT      O1     2 C4   H13
CONECT      C9     4 C11  C10  H14  H15
CONECT      C10    4 C9   C13  H16  H17
CONECT      C13    3 C10  O4   O3
CONECT      O4     2 C13  H18
CONECT      O3     1 C13
CONECT      H3     1 C1
CONECT      H12    1 C1
CONECT      H13    1 O1
CONECT      H14    1 C9
CONECT      H15    1 C9
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 O4
END   
HET    XLX             37
HETSYN     XLX 1,2-bis(maleimido)ethane, hydrolyzed open form
HETNAM     XLX 4,4'-(ethylenediimino)bis[4-oxobutyrate]
FORMUL      XLX    C11 H18 N2 O6

RESIDUE   XM1     51
CONECT      C1     3 C2   N8   N11
CONECT      CL1    1 C25
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   N6   H4
CONECT      N5     3 C21  HN5 HN5A
CONECT      N6     3 C4   C7   HN6
CONECT      C7     3 C2   N6   N10
CONECT      N8     2 C1   C9
CONECT      C9     3 N8   N10  H9
CONECT      N10    2 C7   C9
CONECT      N11    3 C1   C12  C16
CONECT      C12    4 N11  C13  H12 H12A
CONECT      C13    4 C12  N14  H13 H13A
CONECT      N14    3 C13  C15  C17
CONECT      C15    4 N14  C16  H15 H15A
CONECT      C16    4 N11  C15  H16 H16A
CONECT      C17    3 N14  O18  C19
CONECT      O18    1 C17
CONECT      C19    4 C17  C20  C21  H19
CONECT      C20    4 C19  C22  H20 H20A
CONECT      C21    4 N5   C19  H21 H21A
CONECT      C22    3 C20  C23  C27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 CL1  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  H27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      HN6    1 N6
END   
HET    XM1             51
HETNAM     XM1 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]py
HETNAM   2 XM1 rimidin-4-yl)piperazin-1-yl]propan-1-amine
FORMUL      XM1    C20 H23 Cl1 N6 O1

RESIDUE   XM5     28
CONECT      O15    1 C9
CONECT      C9     3 O15  N10  C8
CONECT      N10    3 C9   C14  C3
CONECT      C14    4 N10  H14 H14A H14B
CONECT      C3     3 N10  C4   C2
CONECT      C4     3 C3   C5   O11
CONECT      C5     3 C4   O13  C6
CONECT      O13    2 C5   C12
CONECT      C12    4 O13  O11  H12 H12A
CONECT      O11    2 C4   C12
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C7
CONECT      C7     3 C2   C8   O16
CONECT      C8     3 C9   C7   H8
CONECT      O16    2 C7   C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      H8     1 C8
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    XM5             28
HETNAM     XM5 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
FORMUL      XM5    C12 H11 N1 O4

RESIDUE   XMA     67
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  O14  N18
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      C15    3 O16  C17  N24
CONECT      O16    1 C15
CONECT      C17    4 C15  N18 H171 H172
CONECT      N18    3 S12  C17  C23
CONECT      C19    4 C20  C23  N24  O34
CONECT      C20    4 C19  O21 H201 H202
CONECT      O21    2 C20  C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C23    4 N18  C19 H231 H232
CONECT      N24    3 C15  C19  C25
CONECT      C25    4 N24  C33 H251 H252
CONECT      C26    3 C29  N36  H26
CONECT      N27    3 C28  C30  C32
CONECT      C28    3 N27  C29  C31
CONECT      C29    3 C26  C28  H29
CONECT      C30    4 N27  C35 H301 H302
CONECT      C31    3 C28  C37  H31
CONECT      C32    4 N27  C38 H321 H322
CONECT      C33    4 C25  O34  C35  C38
CONECT      O34    2 C19  C33
CONECT      C35    4 C30  C33 H351 H352
CONECT      N36    2 C26  C37
CONECT      C37    3 C31  N36  H37
CONECT      C38    4 C32  C33 H381 H382
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
END   
HET    XMA             67
HETNAM     XMA (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-
HETNAM   2 XMA (METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A
HETNAM   3 XMA ]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
FORMUL      XMA    C27 H29 Cl1 N4 O5 S1

RESIDUE   XMB     75
CONECT      C1     3 O2   N3   C25
CONECT      O2     1 C1
CONECT      N3     3 C1   C4   C9
CONECT      C4     4 N3   C5   H41  H42
CONECT      C5     4 C4   S6   H51  H52
CONECT      S6     4 C5   O7   O8   C10
CONECT      O7     1 S6
CONECT      O8     1 S6
CONECT      C9     4 N3   C10  H91  H92
CONECT      C10    4 S6   C9  H101 H102
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 C11  C15  S22
CONECT      C13    3 C14  C16  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  H15
CONECT      C16    3 C11  C13  C17
CONECT      C17    3 C16  C19  H17
CONECT      C18    3 C13  C20  H18
CONECT      C19    3 C17  C20  H19
CONECT      C20    3 C18  C19 CL21
CONECT     CL21    1 C20
CONECT      S22    4 C12  O23  N24  O28
CONECT      O23    1 S22
CONECT      N24    3 S22  C26  H24
CONECT      C25    4 C1   C26  N27  H25
CONECT      C26    4 N24  C25 H261 H262
CONECT      N27    3 C25  C29  H27
CONECT      O28    1 S22
CONECT      C29    4 N27  C37 H291 H292
CONECT      C30    3 C33  N39  H30
CONECT      N31    3 C32  C34  C36
CONECT      C32    3 N31  C33  C35
CONECT      C33    3 C30  C32  H33
CONECT      C34    4 N31  C38 H341 H342
CONECT      C35    3 C32  C40  H35
CONECT      C36    4 N31  C41 H361 H362
CONECT      C37    4 C29  C38  C41  H37
CONECT      C38    4 C34  C37 H381 H382
CONECT      N39    2 C30  C40
CONECT      C40    3 C35  N39  H40
CONECT      C41    4 C36  C37 H411 H412
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H24    1 N24
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H37    1 C37
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H40    1 C40
CONECT     H411    1 C41
CONECT     H412    1 C41
END   
HET    XMB             75
HETNAM     XMB 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-
HETNAM   2 XMB OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PRO
HETNAM   3 XMB PYL]-THIOMORPHOLINE-1,1-DIOXIDE
FORMUL      XMB    C28 H34 Cl1 N5 O5 S2

RESIDUE   XMC     76
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N17  O29
CONECT      O13    1 S12
CONECT      C14    3 O15  C16  N28
CONECT      O15    1 C14
CONECT      C16    4 C14  N17 H161 H162
CONECT      N17    3 S12  C16  C27
CONECT      C18    4 C19  C27  N28  H18
CONECT      C19    3 C18  O20  N21
CONECT      O20    1 C19
CONECT      N21    3 C19  C22  C25
CONECT      C22    4 N21  C23 H221 H222
CONECT      C23    4 C22  O24 H231 H232
CONECT      O24    2 C23  C26
CONECT      C25    4 N21  C26 H251 H252
CONECT      C26    4 O24  C25 H261 H262
CONECT      C27    4 N17  C18 H271 H272
CONECT      N28    3 C14  C18  C30
CONECT      O29    1 S12
CONECT      C30    4 N28  C38 H301 H302
CONECT      C31    3 C34  N40  H31
CONECT      N32    3 C33  C35  C37
CONECT      C33    3 N32  C34  C36
CONECT      C34    3 C31  C33  H34
CONECT      C35    4 N32  C39 H351 H352
CONECT      C36    3 C33  C41  H36
CONECT      C37    4 N32  C42 H371 H372
CONECT      C38    4 C30  C39  C42  H38
CONECT      C39    4 C35  C38 H391 H392
CONECT      N40    2 C31  C41
CONECT      C41    3 C36  N40  H41
CONECT      C42    4 C37  C38 H421 H422
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H18    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
END   
HET    XMC             76
HETNAM     XMC 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(
HETNAM   2 XMC 4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBON
HETNAM   3 XMC YL]MORPHOLINE
FORMUL      XMC    C30 H34 Cl1 N5 O5 S1

RESIDUE   XMD     70
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N21  O26
CONECT      O13    1 S12
CONECT      C14    4 C15  C20  N25  H14
CONECT      C15    3 C14  O16  O19
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17 H181 H182 H183
CONECT      O19    1 C15
CONECT      C20    4 C14  N21 H201 H202
CONECT      N21    3 S12  C20  C24
CONECT      C22    3 O23  C24  N25
CONECT      O23    1 C22
CONECT      C24    4 N21  C22 H241 H242
CONECT      N25    3 C14  C22  C27
CONECT      O26    1 S12
CONECT      C27    4 N25  C35 H271 H272
CONECT      C28    3 C31  N37  H28
CONECT      N29    3 C30  C32  C34
CONECT      C30    3 N29  C31  C33
CONECT      C31    3 C28  C30  H31
CONECT      C32    4 N29  C36 H321 H322
CONECT      C33    3 C30  C38  H33
CONECT      C34    4 N29  C39 H341 H342
CONECT      C35    4 C27  C36  C39  H35
CONECT      C36    4 C32  C35 H361 H362
CONECT      N37    2 C28  C38
CONECT      C38    3 C33  N37  H38
CONECT      C39    4 C34  C35 H391 H392
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H33    1 C33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
END   
HET    XMD             70
HETNAM     XMD (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-
HETNAM   2 XMD (4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXY
HETNAM   3 XMD LIC ACID ETHYL ESTER
FORMUL      XMD    C28 H31 Cl1 N4 O5 S1

RESIDUE   XME     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H8
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N17  O21
CONECT      O13    1 S12
CONECT      C14    3 O15  C16  N20
CONECT      O15    1 C14
CONECT      C16    4 C14  N17 H161 H162
CONECT      N17    3 S12  C16  C19
CONECT      C18    4 C19  N20 H181 H182
CONECT      C19    4 N17  C18 H191 H192
CONECT      N20    3 C14  C18  C22
CONECT      O21    1 S12
CONECT      C22    4 N20  C30 H221 H222
CONECT      C23    3 C26  N35  H23
CONECT      N24    3 C25  C27  C29
CONECT      C25    3 N24  C26  C28
CONECT      C26    3 C23  C25  H26
CONECT      C27    4 N24  C34 H271 H272
CONECT      C28    3 C25  C36  H28
CONECT      C29    4 N24  C37 H291 H292
CONECT      C30    4 C22  C31  C34  C37
CONECT      C31    3 C30  N32  H31
CONECT      N32    2 C31  O33
CONECT      O33    2 N32  H33
CONECT      C34    4 C27  C30 H341 H342
CONECT      N35    2 C23  C36
CONECT      C36    3 C28  N35  H36
CONECT      C37    4 C29  C30 H371 H372
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT      H33    1 O33
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
END   
HET    XME             65
HETNAM     XME 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMIN
HETNAM   2 XME OMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINO
HETNAM   3 XME NE
FORMUL      XME    C26 H28 Cl1 N5 O4 S1

RESIDUE   XMF     65
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C5   S12
CONECT      C3     3 C4   C6   C9
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C2   C4   H5
CONECT      C6     3 C1   C3   C8
CONECT      CL7    1 C11
CONECT      C8     3 C6   C10  H18
CONECT      C9     3 C3   C11  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 CL7  C9   C10
CONECT      S12    4 C2   O13  N16  O21
CONECT      O13    1 S12
CONECT      C14    4 C15  N20 H141 H142
CONECT      C15    4 C14  N16 H151 H152
CONECT      N16    3 S12  C15  C19
CONECT      C17    3 O18  C19  N20
CONECT      O18    1 C17
CONECT      C19    4 N16  C17 H191 H192
CONECT      N20    3 C14  C17  C22
CONECT      O21    1 S12
CONECT      C22    4 N20  C30 H221 H222
CONECT      C23    3 C26  N34  H23
CONECT      N24    3 C25  C27  C29
CONECT      C25    3 N24  C26  C28
CONECT      C26    3 C23  C25  H26
CONECT      C27    4 N24  C33 H271 H272
CONECT      C28    3 C25  C35  H28
CONECT      C29    4 N24  C36 H291 H292
CONECT      C30    4 C22  C31  C33  C36
CONECT      C31    4 C30  O32 H311 H312
CONECT      O32    2 C31  H32
CONECT      C33    4 C27  C30 H331 H332
CONECT      N34    2 C23  C35
CONECT      C35    3 C28  N34  H35
CONECT      C36    4 C29  C30 H361 H362
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H18    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 O32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    XMF             65
HETNAM     XMF 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETH
HETNAM   2 XMF YL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMF    C26 H29 Cl1 N4 O4 S1

RESIDUE   XMG     65
CONECT      C1     4 N9   C32 H11A  H12
CONECT      S2     4 O3   N6   O10  C12
CONECT      O3     1 S2
CONECT      C4     4 C5   N9   H41  H42
CONECT      C5     4 C4   N6   H51  H52
CONECT      N6     3 S2   C5   C8
CONECT      C7     4 C8   N9   C22  H7
CONECT      C8     4 N6   C7   H81  H82
CONECT      N9     3 C1   C4   C7
CONECT      O10    1 S2
CONECT      C11    3 C12  C16  H11
CONECT      C12    3 S2   C11  C15
CONECT      C13    3 C14  C16  C19
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C12  C14  H15
CONECT      C16    3 C11  C13  C18
CONECT     CL17    1 C21
CONECT      C18    3 C16  C20  H18
CONECT      C19    3 C13  C21  H19
CONECT      C20    3 C18  C21  H20
CONECT      C21    3CL17  C19  C20
CONECT      C22    3 C7   O23  O24
CONECT      O23    1 C22
CONECT      O24    2 C22  H24
CONECT      C25    3 C28  N34  H25
CONECT      N26    3 C27  C29  C31
CONECT      C27    3 N26  C28  C30
CONECT      C28    3 C25  C27  H28
CONECT      C29    4 N26  C33 H291 H292
CONECT      C30    3 C27  C35  H30
CONECT      C31    4 N26  C36 H311 H312
CONECT      C32    4 C1   C33  C36  H32
CONECT      C33    4 C29  C32 H331 H332
CONECT      N34    2 C25  C35
CONECT      C35    3 C30  N34  H35
CONECT      C36    4 C31  C32 H361 H362
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H24    1 O24
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H30    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H35    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
END   
HET    XMG             65
HETNAM     XMG 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMG L)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
FORMUL      XMG    C26 H29 Cl1 N4 O4 S1

RESIDUE   XMH     71
CONECT      C1     4 C9   N21  H11 H12A
CONECT      C2     3 C5   N11  H2
CONECT      N3     3 C4   C6   C8
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C7     3 C4   C12  H7
CONECT      C8     4 N3   C13  H81  H82
CONECT      C9     4 C1   C10  C13  H9
CONECT      C10    4 C6   C9  H101 H102
CONECT      N11    2 C2   C12
CONECT      C12    3 C7   N11  H12
CONECT      C13    4 C8   C9  H131 H132
CONECT      S14    4 O15  N18  O22  C24
CONECT      O15    1 S14
CONECT      C16    4 C17  N21  C34  H16
CONECT      C17    4 C16  N18 H171 H172
CONECT      N18    3 S14  C17  C20
CONECT      C19    4 C20  N21 H191 H192
CONECT      C20    4 N18  C19 H201 H202
CONECT      N21    3 C1   C16  C19
CONECT      O22    1 S14
CONECT      C23    3 C24  C28  H23
CONECT      C24    3 S14  C23  C27
CONECT      C25    3 C26  C28  C31
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C24  C26  H27
CONECT      C28    3 C23  C25  C30
CONECT     CL29    1 C33
CONECT      C30    3 C28  C32  H30
CONECT      C31    3 C25  C33  H31
CONECT      C32    3 C30  C33  H32
CONECT      C33    3CL29  C31  C32
CONECT      C34    3 C16  O35  O38
CONECT      O35    2 C34  C36
CONECT      C36    4 O35  C37 H361 H362
CONECT      C37    4 C36 H371 H372 H373
CONECT      O38    1 C34
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    XMH             71
HETNAM     XMH 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMH L)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ET
HETNAM   3 XMH HYL ESTER
FORMUL      XMH    C28 H33 Cl1 N4 O4 S1

RESIDUE   XMI     61
CONECT      S1     4 O2   N6   O10  C25
CONECT      O2     1 S1
CONECT      C3     3 O4   C5   N9
CONECT      O4     1 C3
CONECT      C5     4 C3   N6   H51  H52
CONECT      N6     3 S1   C5   C8
CONECT      C7     4 C8   N9   H71  H72
CONECT      C8     4 N6   C7   H81  H82
CONECT      N9     3 C3   C7   C11
CONECT      O10    1 S1
CONECT      C11    4 N9   C19 H111 H112
CONECT      C12    3 C15  N21  H12
CONECT      N13    3 C14  C16  C18
CONECT      C14    3 N13  C15  C17
CONECT      C15    3 C12  C14  H15
CONECT      C16    4 N13  C20 H161 H162
CONECT      C17    3 C14  C22  H17
CONECT      C18    4 N13  C23 H181 H182
CONECT      C19    4 C11  C20  C23  H19
CONECT      C20    4 C16  C19 H201 H202
CONECT      N21    2 C12  C22
CONECT      C22    3 C17  N21  H22
CONECT      C23    4 C18  C19 H231 H232
CONECT      C24    3 C25  C29  H24
CONECT      C25    3 S1   C24  C28
CONECT      C26    3 C27  C29  C32
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C25  C27  H28
CONECT      C29    3 C24  C26  C31
CONECT     CL30    1 C34
CONECT      C31    3 C29  C33  H31
CONECT      C32    3 C26  C34  H32
CONECT      C33    3 C31  C34  H33
CONECT      C34    3CL30  C32  C33
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    XMI             61
HETNAM     XMI 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINY
HETNAM   2 XMI L)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMI    C25 H27 Cl1 N4 O3 S1

RESIDUE   XMJ     59
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   S4   H2
CONECT      C3     3 C5   C15  H3
CONECT      S4     4 C2   O7   N11  O19
CONECT      C5     3 C1   C3   C12
CONECT      CL6    1 C18
CONECT      O7     1 S4
CONECT      C8     3 O9   C10  N16
CONECT      O9     1 C8
CONECT      C10    4 C8   N11 H101 H102
CONECT      N11    3 S4   C10  C14
CONECT      C12    3 C5   C17  H12
CONECT      C13    4 C14  N16 H131 H132
CONECT      C14    4 N11  C13 H141 H142
CONECT      C15    3 C3   C18  H15
CONECT      N16    3 C8   C13  C20
CONECT      C17    3 C12  C18  H17
CONECT      C18    3 CL6  C15  C17
CONECT      O19    1 S4
CONECT      C20    4 N16  C28 H201 H202
CONECT      C21    3 C24  N30  H21
CONECT      N22    3 C23  C25  C27
CONECT      C23    3 N22  C24  C26
CONECT      C24    3 C21  C23  H24
CONECT      C25    4 N22  C29 H251 H252
CONECT      C26    3 C23  C31  H26
CONECT      C27    4 N22  C32 H271 H272
CONECT      C28    4 C20  C29  C32  H28
CONECT      C29    4 C25  C28 H291 H292
CONECT      N30    2 C21  C31
CONECT      C31    3 C26  N30  H31
CONECT      C32    4 C27  C28 H321 H322
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H28    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H31    1 C31
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    XMJ             59
HETNAM     XMJ 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-P
HETNAM   2 XMJ YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
FORMUL      XMJ    C23 H27 Cl1 N4 O3 S1

RESIDUE   XMK     60
CONECT      C1     4 C9   N28  H11 H12A
CONECT      C2     3 C5   N11  H2
CONECT      N3     3 C4   C6   C8
CONECT      C4     3 N3   C5   C7
CONECT      C5     3 C2   C4   H5
CONECT      C6     4 N3   C10  H61  H62
CONECT      C7     3 C4   C12  H7
CONECT      C8     4 N3   C13  H81  H82
CONECT      C9     4 C1   C10  C13  H9
CONECT      C10    4 C6   C9  H101 H102
CONECT      N11    2 C2   C12
CONECT      C12    3 C7   N11  H12
CONECT      C13    4 C8   C9  H131 H132
CONECT      C14    3 C15  C18  H14
CONECT      C15    3 C14  S17  H15
CONECT      C16    3 C18  C27  H16
CONECT      S17    4 C15  O20  N23  O31
CONECT      C18    3 C14  C16  C24
CONECT     CL19    1 C30
CONECT      O20    1 S17
CONECT      C21    4 C22  N28 H211 H212
CONECT      C22    4 C21  N23 H221 H222
CONECT      N23    3 S17  C22  C26
CONECT      C24    3 C18  C29  H24
CONECT      C25    4 C26  N28 H251 H252
CONECT      C26    4 N23  C25 H261 H262
CONECT      C27    3 C16  C30  H27
CONECT      N28    3 C1   C21  C25
CONECT      C29    3 C24  C30  H29
CONECT      C30    3CL19  C27  C29
CONECT      O31    1 S17
CONECT      H11    1 C1
CONECT     H12A    1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
END   
HET    XMK             60
HETNAM     XMK 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-P
HETNAM   2 XMK YRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
FORMUL      XMK    C23 H29 Cl1 N4 O2 S1

RESIDUE   XMM     38
CONECT      O2     2 C2   HO2
CONECT      C2     4 O2   C3   C1   H2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C5   C1
CONECT      C6     4 C5   O6   H61  H62
CONECT      O6     2 C6   HO6
CONECT      C1     4 C2   O5   O1   H1
CONECT      O1     2 C1   C7
CONECT      C7     3 O1   C8   C11
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   N1   C12
CONECT      N1     3 C9   C11  HN1
CONECT      C11    3 C7   N1   H11
CONECT      C10    3 C8   CL   C13
CONECT      CL     1 C10
CONECT      C13    3 C10  BR   C14
CONECT      BR     1 C13
CONECT      C14    3 C13  C12  H14
CONECT      C12    3 C9   C14  H12
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      HO6    1 O6
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT      H12    1 C12
END   
HET    XMM             38
HETSYN     XMM (5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE
HETNAM     XMM (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-
HETNAM   2 XMM TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL
FORMUL      XMM    C14 H15 Br1 Cl1 N1 O6

RESIDUE   XMP     38
CONECT      P      4 O1P  O2P  O5'  O3P
CONECT      O1P    2 P   HOP1
CONECT      O2P    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      O3P    1 P
CONECT      C5'    4 O5'  C4' H5'2 H5'1
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      N1     3 C2   C6   H1
CONECT      C2     3 N3   N1   O2
CONECT      O2     1 C2
CONECT      C6     3 N1   O6   C5
CONECT      O6     1 C6
CONECT      C5     3 C4   C6   N7
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' H2O1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3' H3O1
xxCONECT     HOP1    1 O1P
xxCONECT     HOP2    1 O2P
CONECT     H5'2    1 C5'
CONECT     H5'1    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3     1 N3
CONECT      H1     1 N1
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2'    1 C2'
CONECT     H2O1    1 O2'
CONECT      H3'    1 C3'
CONECT     H3O1    1 O3'
END   
HET    XMP             38
HETSYN     XMP 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
HETNAM     XMP XANTHOSINE-5'-MONOPHOSPHATE
FORMUL      XMP    C10 H14 N4 O9 P1 1+

RESIDUE   XN1     95
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15  C37 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  N5   H33
CONECT      N5     2 C33  C34
CONECT      C34    3 N5   C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C32  C35  H36
CONECT      C37    4 C14 H371 H372 H373
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    XN1             95
HETSYN     XN1 ANALOGUE OF INDINAVIR
HETNAM     XN1 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY
HETNAM   2 XN1 L)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLE
HETNAM   3 XN1 THYL)-PENTANAMIDE
FORMUL      XN1    C37 H49 N5 O4

RESIDUE   XN2     99
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15  C39 H141
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C37  H33
CONECT      C34    3 C35  O5   C37
CONECT      C35    3 C34  C36  O6
CONECT      C36    3 C32  C35  H36
CONECT      O5     2 C34  C38
CONECT      C38    4 O5   O6  H381 H382
CONECT      O6     2 C35  C38
CONECT      C37    3 C33  C34  H37
CONECT      C39    4 C14 H391 H392 H393
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
END   
HET    XN2             99
HETSYN     XN2 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN2 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONY
HETNAM   2 XN2 L)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY
HETNAM   3 XN2 -2-(1-PHENYLETHYL)-PENTANAMIDE
FORMUL      XN2    C39 H50 N4 O6

RESIDUE   XN3     96
CONECT      N1     3 C1   C9   C31
CONECT      C1     4 N1   C2  H11A  H12
CONECT      C2     4 C1   C3   N3   H2
CONECT      C3     3 C2   O1   N2
CONECT      O1     1 C3
CONECT      N2     3 C3   C4   HN2
CONECT      C4     4 N2   C5   C6   C7
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     4 C4   H61  H62  H63
CONECT      C7     4 C4   H71  H72  H73
CONECT      N3     3 C2   C8   C10
CONECT      C8     4 N3   C9   H81  H82
CONECT      C9     4 N1   C8   H91  H92
CONECT      C10    4 N3   C11 H101 H102
CONECT      C11    4 C10  O2   C12  H11
CONECT      O2     2 C11  HO2
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C21  H13
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C13  O3   N4
CONECT      O3     1 C21
CONECT      N4     3 C21  C22  HN4
CONECT      C22    4 N4   C23  C30  H22
CONECT      C23    4 C22  O4   C24  H23
CONECT      O4     2 C23  HO4
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C22  C25  C29
CONECT      C31    4 N1   C32 H311 H312
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C37  H33
CONECT      C34    3 C35  O5   C37
CONECT      C35    3 C34  C36  O6
CONECT      C36    3 C32  C35  H36
CONECT      O5     2 C34  C38
CONECT      C38    4 O5   O6  H381 H382
CONECT      O6     2 C35  C38
CONECT      C37    3 C33  C34  H37
CONECT     H11A    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H73    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H11    1 C11
CONECT      HO2    1 O2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      HN4    1 N4
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      HO4    1 O4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 C33
CONECT      H36    1 C36
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT      H37    1 C37
END   
HET    XN3             96
HETSYN     XN3 ANALOGUE OF INDINAVIR DRUG
HETNAM     XN3 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAM
HETNAM   2 XN3 INOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]
HETNAM   3 XN3 -4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
FORMUL      XN3    C38 H48 N4 O6

RESIDUE   XNA     55
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  N08
CONECT      N08    3 C07  C09 HN08
CONECT      C09    3 N08  N10  C18
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  N12  N24
CONECT      N12    2 C11  C13
CONECT      C13    3 N12  C14  C18
CONECT      C14    3 C13  N15  N19
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 C09  C13  N17
CONECT      N19    3 C14  C20 HN19
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  C22  C23  H21
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C21  C22  H23 H23A
CONECT      N24    3 C11  C25  C29
CONECT      C25    4 N24  C26  H25 H25A
CONECT      C26    4 C25  N27  H26 H26A
CONECT      N27    3 C26  C28 HN27
CONECT      C28    4 N27  C29  H28 H28A
CONECT      C29    4 N24  C28  H29 H29A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     HN08    1 N08
CONECT      H16    1 C16
CONECT     HN19    1 N19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HN27    1 N27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
END   
HET    XNA             55
HETNAM     XNA N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piper
HETNAM   2 XNA azin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
FORMUL      XNA    C21 H26 N8

RESIDUE   XNB     56
CONECT      C01    4 S02  H01 H01A H01B
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  C04  C08
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C03  C07  N09
CONECT      N09    3 C08  C10 HN09
CONECT      C10    3 N09  N11  C19
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N25
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  N16  N20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C10  C14  N18
CONECT      N20    3 C15  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C22  C23  H24 H24A
CONECT      N25    3 C12  C26  C30
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  N28  H27 H27A
CONECT      N28    3 C27  C29 HN28
CONECT      C29    4 N28  C30  H29 H29A
CONECT      C30    4 N25  C29  H30 H30A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN09    1 N09
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN28    1 N28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
END   
HET    XNB             56
HETNAM     XNB N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl
HETNAM   2 XNB ]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diami
HETNAM   3 XNB ne
FORMUL      XNB    C21 H26 N8 S1

RESIDUE   XNC     76
CONECT      O35    1 C16
CONECT      C16    3 O35  C17  N7
CONECT      C17    3 C16  C43  N39
CONECT      C43    3 C17  C42  H43
CONECT      C42    3 C43  C41  H42
CONECT      C41    3 C42  C40  H41
CONECT      C40    3 C41  C44  N39
CONECT      C44    4 C40  H44 H44A H44B
CONECT      N39    2 C17  C40
CONECT      N7     3 C16  C4   C8
CONECT      C4     3 N7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C8     4 N7   C9   C18  H8
CONECT      C9     3 C8   S12  C10
CONECT      S12    4 C9   O32  O33  C13
CONECT      O32    1 S12
CONECT      O33    1 S12
CONECT      C13    4 S12  C14  H13 H13A
CONECT      C14    4 C13  C37  C38  C15
CONECT      C37    4 C14  H37 H37A H37B
CONECT      C38    4 C14  H38 H38A H38B
CONECT      C15    4 C14  C10  H15 H15A
CONECT      C10    3 C9   C15  N11
CONECT      N11    3 C10  C5  HN11
CONECT      C5     3 C4   N11  C6
CONECT      C6     3 C5   O36  C1
CONECT      O36    2 C6  HO36
CONECT      C1     3 C2   C6   H1
CONECT      C18    3 C8   C23  C19
CONECT      C23    3 C18  F34  C22
CONECT      F34    1 C23
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  O24
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C18  C20  H19
CONECT      O24    2 C21  C25
CONECT      C25    4 O24  C26  H25 H25A
CONECT      C26    3 C25  C31  C27
CONECT      C31    3 C26  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      H43    1 C43
CONECT      H42    1 C42
CONECT      H41    1 C41
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN11    1 N11
CONECT     HO36    1 O36
CONECT      H1     1 C1
CONECT      H22    1 C22
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
END   
HET    XNC             76
HETNAM     XNC (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10
HETNAM   2 XNC -[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahyd
HETNAM   3 XNC rothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
FORMUL      XNC    C34 H32 F1 N3 O5 S1

RESIDUE   XND     52
CONECT     CL29    1 C22
CONECT      C22    3CL29  C21  C23
CONECT      C21    3 C22  C20  H21
CONECT      C20    3 C21 CL28  C16
CONECT     CL28    1 C20
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C16  H24
CONECT      C16    3 C20  C24  C11
CONECT      C11    4 C16  C5   N10  H11
CONECT      C5     3 C11  C6   C4
CONECT      C6     3 C5   O25  C1
CONECT      O25    1 C6
CONECT      C1     4 C6   C2   H1   H1A
CONECT      N10    3 C11  C17  C9
CONECT      C17    3 N10  C19  O18
CONECT      C19    4 C17  H19 H19A H19B
CONECT      O18    1 C17
CONECT      C9     3 N10  C15  C8
CONECT      C15    3 C9   C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  O30  C8
CONECT      O30    2 C12 HO30
CONECT      C8     3 C9   C12  N7
CONECT      N7     3 C8   C4   HN7
CONECT      C4     3 C5   N7   C3
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C1   C3   C27  C26
CONECT      C27    4 C2   H27 H27A H27B
CONECT      C26    4 C2   H26 H26A H26B
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H11    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT     HO30    1 O30
CONECT      HN7    1 N7
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
END   
HET    XND             52
HETNAM     XND (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-d
HETNAM   2 XND imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia
HETNAM   3 XND zepin-1-one
FORMUL      XND    C23 H22 Cl2 N2 O3

RESIDUE   XNI     65
CONECT      C1     4 C2   C6   H1   H1A
CONECT      C2     4 C1   C3   C34  C35
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     3 C3   C5   N7
CONECT      C5     3 C4   C6   C11
CONECT      C6     3 C1   C5   O33
CONECT      C8     3 C12  C9   N7
CONECT      N10    3 C11  C17  C9
CONECT      C11    4 C5   N10  C16  H11
CONECT      C12    3 C8   C13  H12
CONECT      C15    3 C9   C14  H15
CONECT      C16    3 C11  C24  C20
CONECT      C17    3 N10  C19  O18
CONECT      C19    4 C17  H19 H19A H19B
CONECT      C21    3CL36  C20  C22
CONECT      C23    3 C24  C22  H23
CONECT      C24    3 C16  C23  H24
CONECT      O25    2 C22  C26
CONECT      C27    3 C32  C26  C28
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  H32
CONECT      C34    4 C2   H34 H34A H34B
CONECT      C35    4 C2   H35 H35A H35B
CONECT     CL36    1 C21
CONECT      C20    3 C16  C21  H20
CONECT      C22    3 C21  C23  O25
CONECT      C26    4 O25  C27  H26 H26A
CONECT      C29    3 C30  C28  H29
CONECT      C28    3 C27  C29  H28
CONECT      O33    1 C6
CONECT      O18    1 C17
CONECT      C9     3 C8   N10  C15
CONECT      C14    3 C15  C13  H14
CONECT      C13    3 C12  C14  H13
CONECT      N7     3 C4   C8   HN7
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      HN7    1 N7
END   
HET    XNI             65
HETNAM     XNI (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-d
HETNAM   2 XNI imethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]dia
HETNAM   3 XNI zepin-1-one
FORMUL      XNI    C30 H29 Cl1 N2 O3

RESIDUE   XNM     55
CONECT     CLAA    1 CAB
CONECT      CAB    3CLAA  CAC  CAE
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC  CAG  HAD
CONECT      CAE    3 CAB  CAF  HAE
CONECT      CAF    3 CAE  CAG  HAF
CONECT      CAG    3 CAD  CAF  CAH
CONECT      CAH    3 CAG  NAI  CAP
CONECT      NAI    2 CAH  CAJ
CONECT      CAJ    3 NAI  NAK  NAR
CONECT      NAK    3 CAJ  CAL HNAK
CONECT      CAL    3 NAK  CAM  CAS
CONECT      CAM    3 CAL  CAN  HAM
CONECT      CAN    3 CAM  CAU  HAN
CONECT      OAO    1 CAV
CONECT      CAP    3 CAH  CAQ  HAP
CONECT      CAQ    3 CAP  NAR  HAQ
CONECT      NAR    2 CAJ  CAQ
CONECT      CAS    3 CAL  CAT  HAS
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAN  CAT  CAV
CONECT      CAV    3 OAO  CAU  NAW
CONECT      NAW    3 CAV  CAX  CAZ
CONECT      CAX    4 NAW  CAY  HAX HAXA
CONECT      CAY    4 CAX  NBB  HAY HAYA
CONECT      CAZ    4 NAW  CBA  HAZ HAZA
CONECT      CBA    4 CAZ  NBB  HBA HBAA
CONECT      NBB    3 CAY  CBA  CBC
CONECT      CBC    4 NBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  OBE  HBD HBDA
CONECT      OBE    2 CBD HOBE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HNAK    1 NAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT     HOBE    1 OBE
END   
HET    XNM             55
HETNAM     XNM (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(
HETNAM   2 XNM 2-hydroxyethyl)piperazin-1-yl]methanone
FORMUL      XNM    C23 H24 Cl1 N5 O2

RESIDUE   XNN     57
CONECT      C01    4 S02  H01 H01A H01B
CONECT      S02    2 C01  C03
CONECT      C03    3 S02  C04  C08
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  H07
CONECT      C08    3 C03  C07  N09
CONECT      N09    3 C08  C10 HN09
CONECT      C10    3 N09  N11  C19
CONECT      N11    2 C10  C12
CONECT      C12    3 N11  N13  N25
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  C19
CONECT      C15    3 C14  N16  N20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C10  C14  N18
CONECT      N20    3 C15  C21 HN20
CONECT      C21    4 N20  C22  H21 H21A
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C22  C23  H24 H24A
CONECT      N25    3 C12  C26  C31
CONECT      C26    4 N25  C27  H26 H26A
CONECT      C27    4 C26  C28  C30  C31
CONECT      C28    4 C27  N29  H28 H28A
CONECT      N29    3 C28  C30 HN29
CONECT      C30    4 C27  N29  H30 H30A
CONECT      C31    4 N25  C27  H31 H31A
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT     HN09    1 N09
CONECT      H17    1 C17
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    XNN             57
HETNAM     XNN N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-y
HETNAM   2 XNN l)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimi
HETNAM   3 XNN dine-4,8-diamine
FORMUL      XNN    C22 H26 N8 S1

RESIDUE   XNS     54
CONECT      C14    4 C15  C13 H141 H142
CONECT      O7     1 C15
CONECT      C15    3 C14  O7   O8
CONECT      O8     2 C15  C16
CONECT      C16    4 O8  H161 H162 H163
CONECT      C13    4 C14  C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  C8  H91C H92C
CONECT      C8     4 C9   C7  H81C H82C
CONECT      C7     4 C8   O1  H71C H72C
CONECT      O1     2 C7   C1
CONECT      C1     4 O1   C2   O5   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HA
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HB
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HC
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O6     2 C6   H6
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HA     1 O2
CONECT      H3     1 C3
CONECT      HB     1 O3
CONECT      H4     1 C4
CONECT      HC     1 O4
CONECT      H5     1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H6     1 O6
END   
HET    XNS             54
HETNAM     XNS METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
FORMUL      XNS    C16 H30 O8

RESIDUE   XNV     69
CONECT      C01    4 C02  H01 H01A H01B
CONECT      C02    4 C01  O03  H02 H02A
CONECT      O03    2 C02  C04
CONECT      C04    3 O03  C05  O38
CONECT      C05    4 C04  C06  H05 H05A
CONECT      C06    4 C05  C07  H06 H06A
CONECT      C07    4 C06  N08  C31  H07
CONECT      N08    3 C07  C09 HN08
CONECT      C09    3 N08  C10  O30
CONECT      C10    4 C09  N11  C27  H10
CONECT      N11    3 C10  C12  C25
CONECT      C12    3 N11  C13  O26
CONECT      C13    3 C12  N14  C23
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O22
CONECT      C16    3 C15  N17  C21
CONECT      N17    2 C16  O18
CONECT      O18    2 N17  C19
CONECT      C19    3 O18  C20  C21
CONECT      C20    4 C19  H20 H20A H20B
CONECT      C21    3 C16  C19  H21
CONECT      O22    1 C15
CONECT      C23    3 C13  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 N11  C24  H25
CONECT      O26    1 C12
CONECT      C27    4 C10  C28  H27 H27A
CONECT      C28    2 C27  C29
CONECT      C29    2 C28  H29
CONECT      O30    1 C09
CONECT      C31    4 C07  C32  H31 H31A
CONECT      C32    4 C31  C33  C36  H32
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34  C36 HN35
CONECT      C36    3 C32  N35  O37
CONECT      O37    1 C36
CONECT      O38    1 C04
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H01    1 C01
CONECT      H21    1 C21
CONECT      H31    1 C31
CONECT     H01A    1 C01
CONECT     H31A    1 C31
CONECT     H01B    1 C01
CONECT      H02    1 C02
CONECT      H32    1 C32
CONECT     H02A    1 C02
CONECT      H23    1 C23
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     HN14    1 N14
CONECT      H24    1 C24
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H05    1 C05
CONECT      H25    1 C25
CONECT     HN35    1 N35
CONECT     H05A    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     HN08    1 N08
CONECT      H29    1 C29
CONECT     H06A    1 C06
END   
HET    XNV             69
HETSYN     XNV AG7404, bound form
HETNAM     XNV ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)ca
HETNAM   2 XNV rbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)
HETNAM   3 XNV -5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
FORMUL      XNV    C26 H31 N5 O7

RESIDUE   XNW     40
CONECT      CAA    4 OAN HAA1 HAA2 HAA3
CONECT      OAN    2 CAA  CAR
CONECT      CAR    3 OAN  CAK  CAJ
CONECT      CAK    3 CAR  CAI  HAK
CONECT      CAI    3 CAK  CAQ  HAI
CONECT      CAJ    3 CAR  CAH  HAJ
CONECT      CAH    3 CAJ  CAQ  HAH
CONECT      CAQ    3 CAI  CAH  CAL
CONECT      CAL    4 CAQ  CAU HAL1 HAL2
CONECT      CAU    4 CAL  CAP  CAV  HAU
CONECT      CAP    3 CAU  OAC  CAT
CONECT      OAC    1 CAP
CONECT      CAT    4 CAP  OAF  CAS  HAT
CONECT      OAF    2 CAT  HAF
CONECT      CAS    4 CAT  OAE  CAM  HAS
CONECT      OAE    2 CAS  HAE
CONECT      CAM    4 CAS  CAV HAM1 HAM2
CONECT      CAV    4 CAU  CAM  CAO  OAG
CONECT      CAO    3 CAV  OAD  OAB
CONECT      OAD    2 CAO  HAD
CONECT      OAB    1 CAO
CONECT      OAG    2 CAV  HAG
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAU    1 CAU
CONECT      HAT    1 CAT
CONECT      HAF    1 OAF
CONECT      HAS    1 CAS
CONECT      HAE    1 OAE
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAG    1 OAG
CONECT      HAD    1 OAD
END   
HET    XNW             40
HETSYN     XNW (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID
HETNAM     XNW (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OX
HETNAM   2 XNW OCYCLOHEXANECARBOXYLIC ACID
FORMUL      XNW    C15 H18 O7

RESIDUE   XNZ     66
CONECT     CL37    1 C17
CONECT      C17    3CL37  C18  C16
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  O22  C20
CONECT      O22    2 C19  C23
CONECT      C23    4 O22  C24  H23 H23A
CONECT      C24    3 C23  C29  C25
CONECT      C29    3 C24  C28  H29
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C24  C26  H25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C16  H21
CONECT      C16    3 C17  C21  C8
CONECT      C8     4 C16  N7   C9   H8
CONECT      N7     3 C8   C30  C4
CONECT      C30    3 N7   O32  C31
CONECT      O32    1 C30
CONECT      C31    4 C30  H31 H31A H31B
CONECT      C4     3 N7   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C9     3 C8   C12  C10
CONECT      C12    3 C9   O36  C13
CONECT      O36    1 C12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C34  C35  C15
CONECT      C34    4 C14  H34 H34A H34B
CONECT      C35    4 C14  H35 H35A H35B
CONECT      C15    4 C14  C10  H15 H15A
CONECT      C10    3 C9   C15  N11
CONECT      N11    3 C10  C5  HN11
CONECT      C5     3 C4   N11  C6
CONECT      C6     3 C5   O33  C1
CONECT      O33    2 C6  HO33
CONECT      C1     3 C2   C6   H1
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT      H25    1 C25
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H8     1 C8
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     HN11    1 N11
CONECT     HO33    1 O33
CONECT      H1     1 C1
END   
HET    XNZ             66
HETNAM     XNZ (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hyd
HETNAM   2 XNZ roxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,
HETNAM   3 XNZ e][1,4]diazepin-1-one
FORMUL      XNZ    C30 H29 Cl1 N2 O4

RESIDUE   XOP     39
CONECT      C1     3 C2   C6   P
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C8   O2   C13  H7
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   N    C10  H9
CONECT      N      3 C9   C12  C14
CONECT      O1     1 P
CONECT      O2     2 C7   P
CONECT      O3     2 P    HO3
CONECT      P      4 C1   O1   O2   O3
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 N    C11  C13  H12
CONECT      C13    4 C7   C12  H13 H13A
CONECT      C14    4 N    H14 H14A H14B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
xxCONECT      HO3    1 O3
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    XOP             39
HETNAM     XOP 8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONAT
HETNAM   2 XOP E
FORMUL      XOP    C14 H20 N1 O3 P1

RESIDUE   XP1     23
CONECT      CAG    4 NAF HAG1 HAG2 HAG3
CONECT      NAF    3 CAG  CAK  CAE
CONECT      CAK    4 NAF HAK1 HAK2 HAK3
CONECT      CAE    3 NAF  CAJ  CAB
CONECT      CAJ    3 CAE  CAI  HAJ
CONECT      CAI    3 CAJ  CAD  HAI
CONECT      CAD    3 CAI  CAC  CAA
CONECT      CAC    3 CAD  OAH  OXT
CONECT      OAH    1 CAC
CONECT      CAA    3 CAD  CAB  HAA
CONECT      CAB    3 CAE  CAA  HAB
CONECT      OXT    2 CAC  HXT
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAG3    1 CAG
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAK3    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAB    1 CAB
CONECT      HAI    1 CAI
CONECT      HAA    1 CAA
CONECT      HXT    1 OXT
END   
HET    XP1             23
HETNAM     XP1 4-(DIMETHYLAMINO)BENZOIC ACID
FORMUL      XP1    C9 H11 N1 O2

RESIDUE   XP4    100
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  C14  H23  H24
CONECT      C14    4 C13  C15  H25  H26
CONECT      C15    4 C14  C16  H27  H28
CONECT      C16    4 C15  C17  H29  H30
CONECT      C17    4 C16  H31  H32  H33
CONECT      O7     2 C2   C18
CONECT      C18    3 O7   O8   C19
CONECT      O8     1 C18
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  C24  H42  H43
CONECT      C24    4 C23  C25  H44  H45
CONECT      C25    4 C24  C26  H46  H47
CONECT      C26    4 C25  C27  H48  H49
CONECT      C27    4 C26  C28  H50  H51
CONECT      C28    4 C27  C29  H52  H53
CONECT      C29    4 C28  C30  H54  H55
CONECT      C30    4 C29  C31  H56  H57
CONECT      C31    4 C30  H58  H59  H60
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C15
CONECT      H28    1 C15
CONECT      H29    1 C16
CONECT      H30    1 C16
CONECT      H31    1 C17
CONECT      H32    1 C17
CONECT      H33    1 C17
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C24
CONECT      H45    1 C24
CONECT      H46    1 C25
CONECT      H47    1 C25
CONECT      H48    1 C26
CONECT      H49    1 C26
CONECT      H50    1 C27
CONECT      H51    1 C27
CONECT      H52    1 C28
CONECT      H53    1 C28
CONECT      H54    1 C29
CONECT      H55    1 C29
CONECT      H56    1 C30
CONECT      H57    1 C30
CONECT      H58    1 C31
CONECT      H59    1 C31
CONECT      H60    1 C31
END   
HET    XP4            100
HETNAM     XP4 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XP4    C31 H60 O8 P1 1-

RESIDUE   XP5     77
CONECT      O1     1 P1
CONECT      O2     2 P1   H2
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   C1
CONECT      C1     4 O3   C2  H11C H12C
CONECT      C2     4 C1   N1  H21C H22C
CONECT      N1     4 C2   C3   C4   C5
CONECT      C3     4 N1  H31C H32C H33C
CONECT      C4     4 N1  H41C H42C H43C
CONECT      C5     4 N1  H51C H52C H53C
CONECT      O4     2 P1   C6
CONECT      C6     4 O4   CAM H61C H62C
CONECT      C8     4 O5   CAM H81C H82C
CONECT      O5     2 C8   C9
CONECT      C9     3 O5   O6   C10
CONECT      O6     1 C9
CONECT      C10    4 C9   C11 H101 H102
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14 H151 H152 H153
CONECT      O7     1 C17
CONECT      C17    3 O7   O8   C18
CONECT      O8     2 C17  CAM
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22 H231 H232 H233
CONECT      CAM    4 C6   C8   O8   HAM
CONECT      H2     1 O2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HAM    1 CAM
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    XP5             77
HETNAM     XP5 (4S,7R)-7-(heptanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-o
HETNAM   2 XP5 xo-3,5,9-trioxa-4-phosphahexadecan-1-aminium 4-oxide
FORMUL      XP5    C22 H45 N1 O8 P1 1+

RESIDUE   XP8     46
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      2 C    HO
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   S8   H8   H8A
CONECT      S8     2 C8   HS8
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   O4P  HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      O1P    2 P   HO1P
CONECT      O2P    2 P   HO2P
CONECT      O3P    1 P
CONECT      O4P    2 P    CB
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HS8    1 S8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
xxCONECT     HO1P    1 O1P
xxCONECT     HO2P    1 O2P
END   
HET    XP8             46
HETNAM     XP8 O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine
FORMUL      XP8    C12 H24 N1 O7 P1 S1

RESIDUE   XP9     49
CONECT      C      3 O    CA   OXT
CONECT      N      3 C1   CA   HN
CONECT      O      2 C    HO
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C1     3 N    O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   S9   H9   H9A
CONECT      S9     2 C9   HS9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   O4P  HB
CONECT      CG     4 CB   HG   HGA  HGB
CONECT      O1P    2 P   HO1P
CONECT      O2P    1 P
CONECT      O3P    2 P   HO3P
CONECT      O4P    2 P    CB
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HO     1 O
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HS9    1 S9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
xxCONECT     HO1P    1 O1P
xxCONECT     HO3P    1 O3P
END   
HET    XP9             49
HETNAM     XP9 O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine
FORMUL      XP9    C13 H26 N1 O7 P1 S1

RESIDUE   XPA     76
CONECT      O1     1 P1
CONECT      O2     1 P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O3     2 P1   H1
CONECT      O4     2 P1   C1
CONECT      C1     4 O4   C2   H2   H3
CONECT      C2     4 C1   C3   O7   H4
CONECT      C3     4 C2   O5   H5   H6
CONECT      O5     2 C3   C4
CONECT      C4     3 O5   O6   C5
CONECT      O6     1 C4
CONECT      C5     4 C4   C6   H7   H8
CONECT      C6     4 C5   C7   H9   H10
CONECT      C7     4 C6   C8   H11  H12
CONECT      C8     4 C7   C9   H13  H14
CONECT      C9     4 C8   C10  H15  H16
CONECT      C10    4 C9   C11  H17  H18
CONECT      C11    4 C10  C12  H19  H20
CONECT      C12    4 C11  C13  H21  H22
CONECT      C13    4 C12  H23  H24  H25
CONECT      O7     2 C2   C14
CONECT      C14    3 O7   O8   C15
CONECT      O8     1 C14
CONECT      C15    4 C14  C16  H26  H27
CONECT      C16    4 C15  C17  H28  H29
CONECT      C17    4 C16  C18  H30  H31
CONECT      C18    4 C17  C19  H32  H33
CONECT      C19    4 C18  C20  H34  H35
CONECT      C20    4 C19  C21  H36  H37
CONECT      C21    4 C20  C22  H38  H39
CONECT      C22    4 C21  C23  H40  H41
CONECT      C23    4 C22  H42  H43  H44
CONECT      H1     1 O3
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C3
CONECT      H7     1 C5
CONECT      H8     1 C5
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C9
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C12
CONECT      H23    1 C13
CONECT      H24    1 C13
CONECT      H25    1 C13
CONECT      H26    1 C15
CONECT      H27    1 C15
CONECT      H28    1 C16
CONECT      H29    1 C16
CONECT      H30    1 C17
CONECT      H31    1 C17
CONECT      H32    1 C18
CONECT      H33    1 C18
CONECT      H34    1 C19
CONECT      H35    1 C19
CONECT      H36    1 C20
CONECT      H37    1 C20
CONECT      H38    1 C21
CONECT      H39    1 C21
CONECT      H40    1 C22
CONECT      H41    1 C22
CONECT      H42    1 C23
CONECT      H43    1 C23
CONECT      H44    1 C23
END   
HET    XPA             76
HETNAM     XPA 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
FORMUL      XPA    C23 H44 O8 P1 1-

RESIDUE   XPC     19
CONECT      N      3 CB   HN   HNA
CONECT      CB     4 N    CG   CA   HB
CONECT      CG     4 CB   ND   HG   HGA
CONECT      ND     3 CG   CE   HND
CONECT      CE     4 ND   CA   HE   HEA
CONECT      CA     4 CB   CE   C    HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HN     1 N
CONECT      HB     1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HND    1 ND
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HA     1 CA
CONECT      HNA    1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    XPC             19
HETSYN     XPC (3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
HETNAM     XPC (3S,4R)-4-aminopyrrolidine-3-carboxylic acid
FORMUL      XPC    C5 H10 N2 O2

RESIDUE   XPE     73
CONECT      O1     2 C2   HO1
CONECT      C2     4 O1   C3   H21  H22
CONECT      C3     4 C2   O4  H31A  H32
CONECT      O4     2 C3   C5
CONECT      C5     4 O4   C6   H51  H52
CONECT      C6     4 C5   O7   H61  H62
CONECT      O7     2 C6   C8
CONECT      C8     4 O7   C9   H81  H82
CONECT      C9     4 C8   O10  H91  H92
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C12 H111 H112
CONECT      C12    4 C11  O13 H121 H122
CONECT      O13    2 C12  C14
CONECT      C14    4 O13  C15 H141 H142
CONECT      C15    4 C14  O16 H151 H152
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  C18 H171 H172
CONECT      C18    4 C17  O19 H181 H182
CONECT      O19    2 C18  C20
CONECT      C20    4 O19  C21 H201 H202
CONECT      C21    4 C20  O22 H211 H212
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C24  C26
CONECT      C26    4 O25  C27 H261 H262
CONECT      C27    4 C26  O28 H271 H272
CONECT      O28    2 C27  C29
CONECT      C29    4 O28  C30 H291 H292
CONECT      C30    4 C29  O31 H301 H302
CONECT      O31    2 C30  H31
CONECT      HO1    1 O1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H31A    1 C3
CONECT      H32    1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H31    1 O31
END   
HET    XPE             73
HETSYN     XPE DECAETHYLENE GLYCOL
HETNAM     XPE 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL
FORMUL      XPE    C20 H42 O11

RESIDUE   XPH     25
CONECT      O3     2 P    H3
CONECT      P      4 O3   O2   CA   O1
CONECT      O2     1 P
CONECT      CA     4 P    CB   N    HA
CONECT      CB     4 CA   CG   HB3  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  CE1  HG
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT      N      3 CA   H    H2
CONECT      O1     2 P    H1
CONECT      H3     1 O3
CONECT      HA     1 CA
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HG     1 CZ
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
CONECT      H      1 N
CONECT      H1     1 O1
CONECT      H2     1 N
END   
HET    XPH             25
HETNAM     XPH [(1S)-1-amino-2-phenylethyl]phosphonic acid
FORMUL      XPH    C8 H12 N1 O3 P1

RESIDUE   XPM     53
CONECT      C1     3 O1   C2   O2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   C2A  H2
CONECT      O2     2 C1   HO2
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   CA   H9   H9A
CONECT      CA     4 C9   CB   HA   HAA
CONECT      CB     4 CA   CC   HB   HBA
CONECT      CC     4 CB   CD   HC   HCA
CONECT      CD     4 CC   CE   HD   HDA
CONECT      CE     4 CD   CF   HE   HEA
CONECT      CF     4 CE   CG   HF   HFA
CONECT      CG     4 CF   HG   HGA  HGB
CONECT      C2A    3 C2   O2A  O2B
CONECT      O2A    1 C2A
CONECT      O2B    2 C2A HO2B
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      HA     1 CA
CONECT      HAA    1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HC     1 CC
CONECT      HCA    1 CC
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HGB    1 CG
CONECT     HO2B    1 O2B
END   
HET    XPM             53
HETNAM     XPM tetradecylpropanedioic acid
FORMUL      XPM    C17 H32 O4

RESIDUE   XPO     10
CONECT      C      3 O    O2   H1
CONECT      O      1 C
CONECT      P      4 O1   O2   O3   O4
CONECT      O1     2 P    H2
CONECT      O2     2 C    P
CONECT      O3     1 P
CONECT      O4     2 P    H3
CONECT      H1     1 C
CONECT      H2     1 O1
CONECT      H3     1 O4
END   
HET    XPO             10
HETNAM     XPO formyl phosphate
FORMUL      XPO    C1 H3 O5 P1

RESIDUE   XPP     89
CONECT      N1     3 C6   C5   HN1
CONECT      C1     3 C6   C10  O6
CONECT      C8     3 N3   C6   H8
CONECT      N3     3 C8   C9   C10
CONECT      C6     3 N1   C1   C8
CONECT      C9     4 N3   H91  H92  H93
CONECT      C10    3 C1   N3   C11
CONECT      C11    3 C10  O2   N4
CONECT      O2     1 C11
CONECT      N4     3 C11  C12  HN4
CONECT      C12    3 N4   C13  C14
CONECT      C13    3 C12  C16  H13
CONECT      C14    3 C12  N5   H14
CONECT      N5     3 C14  C15  C16
CONECT      C15    4 N5  H151 H152 H153
CONECT      C16    3 C13  N5   C23
CONECT      C23    3 C16  O3   N11
CONECT      O3     1 C23
CONECT      N7     3 C21  C22  C20
CONECT      C21    4 N7  H211 H212 H213
CONECT      C22    4 N7  H221 H222 H223
CONECT      C20    4 N7   C19 H201 H202
CONECT      C18    4 C19  N6  H181 H182
CONECT      C19    4 C20  C18 H191 H192
CONECT      N6     3 C18  C31  HN6
CONECT      C3     4 N    H31 H32A  H33
CONECT      N      3 C3   C2   C4
CONECT      C2     3 N    C    H2
CONECT      N8     3 C    C24  HN8
CONECT      C      3 C2   N8   C32
CONECT      C32    3 C    C4   H32
CONECT      C4     3 N    C32  C5
CONECT      C5     3 N1   C4   O1
CONECT      O1     1 C5
CONECT      C28    4 N9  H281 H282 H283
CONECT      N9     3 C28  C27  C25
CONECT      C27    3 N9   C26  H27
CONECT      C26    3 C27  N10  H26
CONECT      N10    2 C26  C25
CONECT      C25    3 N9   N10  C24
CONECT      C24    3 N8   C25  O4
CONECT      O4     1 C24
CONECT      O5     1 C31
CONECT      C31    3 N6   O5   C30
CONECT      C30    4 C31  C29 H301 H302
CONECT      C29    4 C30  N11 H291 H292
CONECT      N11    3 C23  C29 HN11
CONECT      O6     2 C1   HO6
CONECT      HN1    1 N1
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
CONECT      HN4    1 N4
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      HN6    1 N6
CONECT      H31    1 C3
CONECT     H32A    1 C3
CONECT      H33    1 C3
CONECT      H2     1 C2
CONECT      HN8    1 N8
CONECT      H32    1 C32
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     HN11    1 N11
CONECT      HO6    1 O6
END   
HET    XPP             89
HETSYN     XPP IMPYHPPYBETADP
HETNAM     XPP HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE
FORMUL      XPP    C31 H41 N11 O6

RESIDUE   XPR     32
CONECT      N      3 CD   CA   H
CONECT      CD     4 N    CG   C14  HD2
CONECT      CG     4 CD   CB   C11  HG2
CONECT      CB     4 CG   CA   HB2  HB3
CONECT      CA     4 N    CB   C    HA
CONECT      C14    4 CD   C13  H25  H26
CONECT      C13    4 C14  C12  O2   H27
CONECT      C12    4 C13  C11  H28  H29
CONECT      C11    4 CG   C12  H30  H31
CONECT      O2     2 C13  S
CONECT      S      4 O2   OS1  OS2  OS3
CONECT      OS1    1 S
CONECT      OS2    2 S    H32
CONECT      OS3    1 S
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      HD2    1 CD
CONECT      HG2    1 CG
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HA     1 CA
CONECT      H25    1 C14
CONECT      H26    1 C14
CONECT      H27    1 C13
CONECT      H28    1 C12
CONECT      H29    1 C12
CONECT      H30    1 C11
CONECT      H31    1 C11
CONECT      H32    1 OS2
CONECT      H      1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    XPR             32
HETNAM     XPR (2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carbo
HETNAM   2 XPR xylic acid
FORMUL      XPR    C9 H15 N1 O6 S1

RESIDUE   XPT     32
CONECT      CL1    1 SN1
CONECT      C3     4 C4   SN1  H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   H5   H5A  H5B
CONECT      C6     4 C7   SN1  H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C10  SN1  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      SN1    4 CL1  C3   C6   C9
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
END   
HET    XPT             32
HETNAM     XPT 1-[chloro(dipropyl)-lambda~4~-sulfanyl]propane
FORMUL      XPT    C9 H21 Cl1 S1

RESIDUE   XPX    176
CONECT      C46    4 C45 H461 H462 H463
CONECT      C45    4 C46  C44 H451 H452
CONECT      C44    4 C45  C43 H441 H442
CONECT      C43    4 C44  C42 H431 H432
CONECT      C42    4 C43  C41 H421 H422
CONECT      C41    4 C42  C40 H411 H412
CONECT      C40    4 C41  C39 H401 H402
CONECT      C39    4 C40  C38 H391 H392
CONECT      C38    4 C39  C37 H381 H382
CONECT      C37    4 C38  C36 H371 H372
CONECT      C36    4 C37  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33 H341 H342
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C33  C31 H321 H322
CONECT      C31    3 C32  O20  O19
CONECT      O20    1 C31
CONECT      O19    2 C31  C30
CONECT      C30    4 O19  C13 H301 H302
CONECT      C13    4 C30  O17  C12  H13
CONECT      O17    2 C13  C14
CONECT      C14    3 O17  O18  C15
CONECT      O18    1 C14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20  C22 H211 H212
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 C22  C24 H231 H232
CONECT      C24    4 C23  C25 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  C27 H261 H262
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28 H291 H292 H293
CONECT      C12    4 C13  O16 H121 H122
CONECT      O16    2 C12  P
CONECT      P      4 O16  O14  O15  O13
CONECT      O14    2 P   HO14
CONECT      O15    1 P
CONECT      O13    2 P    C47
CONECT      C47    4 O13  C48  C52  H47
CONECT      C48    4 C47  O2   C49  H48
CONECT      O2     2 C48  C7
CONECT      C7     4 O2   O7   C8   H7
CONECT      O7     2 C7   C6
CONECT      C6     4 O7   C11  C10  H6
CONECT      C11    4 C6   O12 H111 H112
CONECT      O12    2 C11 HO12
CONECT      C10    4 C6   O11  C9   H10
CONECT      O11    2 C10 HO11
CONECT      C9     4 C10  O10  C8   H9
CONECT      O10    2 C9  HO10
CONECT      C8     4 C7   C9   O9   H8
CONECT      O9     2 C8   HO9
CONECT      C49    4 C48  O21  C50  H49
CONECT      O21    2 C49 HO21
CONECT      C50    4 C49  O22  C51  H50
CONECT      O22    2 C50 HO22
CONECT      C51    4 C50  O23  C52  H51
CONECT      O23    2 C51 HO23
CONECT      C52    4 C47  C51  O1   H52
CONECT      O1     2 C52  C1
CONECT      C1     4 O1   O    C2   H1
CONECT      O      2 C1   C
CONECT      C      4 O    C5   C4   H
CONECT      C5     4 C    O6  H51A H52A
CONECT      O6     2 C5   HO6
CONECT      C4     4 C    O5   C3   H4
CONECT      O5     2 C4   HO5
CONECT      C3     4 C4   O4   C2   H3
CONECT      O4     2 C3   HO4
CONECT      C2     4 C1   C3   O3   H2
CONECT      O3     2 C2   HO3
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H463    1 C46
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H13    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H121    1 C12
CONECT     H122    1 C12
xxCONECT     HO14    1 O14
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HO12    1 O12
CONECT      H10    1 C10
CONECT     HO11    1 O11
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H8     1 C8
CONECT      HO9    1 O9
CONECT      H49    1 C49
CONECT     HO21    1 O21
CONECT      H50    1 C50
CONECT     HO22    1 O22
CONECT      H51    1 C51
CONECT     HO23    1 O23
CONECT      H52    1 C52
CONECT      H1     1 C1
CONECT      H      1 C
CONECT     H51A    1 C5
CONECT     H52A    1 C5
CONECT      HO6    1 O6
CONECT      H4     1 C4
CONECT      HO5    1 O5
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H2     1 C2
CONECT      HO3    1 O3
END   
HET    XPX            176
HETSYN     XPX 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-
HETSYN   2 XPX GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL
HETNAM     XPX (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BI
HETNAM   2 XPX S(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)O
HETNAM   3 XPX XY]PROPANE-1,2-DIYL DIHEXADECANOATE
FORMUL      XPX    C53 H99 O23 P1

RESIDUE   XQ0     19
CONECT      O3     2 C3   H3
CONECT      C3     3 O3   C2   C4
CONECT      C2     3 C3   C1   H2
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N2
CONECT      C6     3 C5   C1   C7
CONECT      C1     3 C2   C6   H1
CONECT      N2     3 C5   N1   HA
CONECT      N1     2 N2   C7
CONECT      C7     3 C6   N1   C8
CONECT      C8     4 C7  H81C H82C H83C
CONECT      H3     1 O3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      HA     1 N2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    XQ0             19
HETNAM     XQ0 3-METHYL-1H-INDAZOL-6-OL
FORMUL      XQ0    C8 H8 N2 O1

RESIDUE   XQC     46
CONECT      CAA    4 CAB  H1   H2   H3
CONECT      CAB    4 CAA  CAC  CAD  NAL
CONECT      CAC    4 CAB  H4   H5   H6
CONECT      CAD    4 CAB  CAE  H7   H8
CONECT      CAE    3 CAD  CAF  CAK
CONECT      CAF    3 CAE  CAG  H9
CONECT      CAG    3 CAF  CAH  H10
CONECT      CAH    3 CAG  CAJ  OAI
CONECT      CAJ    3 CAH  CAK  H11
CONECT      CAK    3 CAE  CAJ  H12
CONECT      CAM    4 CAN  NAL  H13  H14
CONECT      CAN    4 CAM  CAP  OAO  H15
CONECT      CAP    3 CAN  CAQ  CAW
CONECT      CAQ    3 CAP  CAR  H16
CONECT      CAR    3 CAQ  CAS  H17
CONECT      CAS    3 CAR  CAU  OAT
CONECT      CAU    3 CAS  CAW  OAV
CONECT      CAW    3 CAP  CAU  H18
CONECT      NAL    3 CAB  CAM  H19
CONECT      OAI    2 CAH  H21
CONECT      OAO    2 CAN  H22
CONECT      OAT    2 CAS  H23
CONECT      OAV    2 CAU  H24
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAC
CONECT      H5     1 CAC
CONECT      H6     1 CAC
CONECT      H7     1 CAD
CONECT      H8     1 CAD
CONECT      H9     1 CAF
CONECT      H10    1 CAG
CONECT      H11    1 CAJ
CONECT      H12    1 CAK
CONECT      H13    1 CAM
CONECT      H14    1 CAM
CONECT      H15    1 CAN
CONECT      H16    1 CAQ
CONECT      H17    1 CAR
CONECT      H18    1 CAW
CONECT      H19    1 NAL
CONECT      H21    1 OAI
CONECT      H22    1 OAO
CONECT      H23    1 OAT
CONECT      H24    1 OAV
END   
HET    XQC             46
HETNAM     XQC 4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropa
HETNAM   2 XQC n-2-yl]amino}ethyl]benzene-1,2-diol
FORMUL      XQC    C18 H23 N1 O4

RESIDUE   XQG     17
CONECT      C6     3 C5   N1   S1
CONECT      C5     3 C6   C4   N7
CONECT      C4     3 C5   N3   N9
CONECT      C2     3 N1   N3   H2
CONECT      C8     3 N9   N7   H8
CONECT      C11    4 S1  H111 H112 H113
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      N9     3 C4   C8   H9
CONECT      N7     2 C5   C8
CONECT      S1     2 C6   C11
CONECT      H9     1 N9
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    XQG             17
HETNAM     XQG 6-METHYLSULFANYL-9H-PURINE
FORMUL      XQG    C6 H6 N4 S1

RESIDUE   XQI     23
CONECT      CG     3 CD1  CD2  C9
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   OH1
CONECT      CE2    3 CD2  CZ   OH2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      OH1    2 CE1  HH1
CONECT      OH2    2 CE2  HH2
CONECT      C      3 O    C9   OXT
CONECT      O      1 C
CONECT      C9     4 CG   C   H91C H92C
CONECT      OXT    2 C    CH3
CONECT      CH3    4 OXT HH31 HH32 HH33
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT      HZ     1 CZ
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
END   
HET    XQI             23
HETNAM     XQI METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
FORMUL      XQI    C9 H10 O4

RESIDUE   XQK     24
CONECT      C1     3 C5   NAF  H1
CONECT      C4     3 C5   C6   O3
CONECT      C5     3 C1   C4   H5
CONECT      C6     3 C4   C10  N7
CONECT      C9     3 C10  C15  N8
CONECT      C10    3 C6   C9   C11
CONECT      C11    3 C10  O14  O12
CONECT      C13    4 O12 H131 H132 H133
CONECT      C15    4 C9  H151 H152 H153
CONECT      O14    1 C11
CONECT      O12    2 C11  C13
CONECT      N8     2 C9   N7
CONECT      N7     3 C6   N8   H7
CONECT      NAF    2 C1   O3
CONECT      O3     2 C4   NAF
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    XQK             24
HETNAM     XQK METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLA
HETNAM   2 XQK TE
FORMUL      XQK    C9 H9 N3 O3

RESIDUE   XR1     67
CONECT      C26    4 C25  H1   H2   H3
CONECT      C25    4 C26  N21  H4   H5
CONECT      N21    3 C25  C22  C18
CONECT      C22    3 N21  O27  C23
CONECT      CL1    1 C33
CONECT      O27    1 C22
CONECT      C33    3 CL1  C32  C28
CONECT      C32    3 C33  C31  H6
CONECT      C31    3 C32  C37  C30
CONECT      C37    3 C31  C36  S38
CONECT      C36    3 C37  N35  H7
CONECT      N35    2 C36  C34
CONECT      S38    2 C37  C34
CONECT      C34    3 N35  S38  H8
CONECT      C30    3 C31  C29  H9
CONECT      C29    3 C30  C28  H10
CONECT      C28    3 C33  C29  C23
CONECT      C23    3 C22  C28  C24
CONECT      C24    3 C23  C19  H11
CONECT      C19    3 C24  C20  C18
CONECT      C20    3 C19  N15  H12
CONECT      N15    2 C20  C16
CONECT      C18    3 N21  C19  N17
CONECT      N17    2 C18  C16
CONECT      C16    3 N15  N17  N14
CONECT      N14    3 C16  C8   H13
CONECT      C8     3 N14  C13  C9
CONECT      C13    3 C8   C12  H14
CONECT      C12    3 C13  C11  H15
CONECT      C11    3 C12  C10  N3
CONECT      C10    3 C11  C9   H16
CONECT      C9     3 C8   C10  H17
CONECT      N3     3 C11  C2   C4
CONECT      C2     4 N3   C1   H18  H19
CONECT      C4     4 N3   C5   H20  H21
CONECT      C5     4 C4   N6   H22  H23
CONECT      N6     3 C5   C7   C1
CONECT      C7     4 N6   H25  H26  H27
CONECT      C1     4 C2   N6   H28  H29
CONECT      H1     1 C26
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C25
CONECT      H5     1 C25
CONECT      H6     1 C32
CONECT      H7     1 C36
CONECT      H8     1 C34
CONECT      H9     1 C30
CONECT      H10    1 C29
CONECT      H11    1 C24
CONECT      H12    1 C20
CONECT      H13    1 N14
CONECT      H14    1 C13
CONECT      H15    1 C12
CONECT      H16    1 C10
CONECT      H17    1 C9
CONECT      H18    1 C2
CONECT      H19    1 C2
CONECT      H20    1 C4
CONECT      H21    1 C4
CONECT      H22    1 C5
CONECT      H23    1 C5
CONECT      H25    1 C7
CONECT      H26    1 C7
CONECT      H27    1 C7
CONECT      H28    1 C1
CONECT      H29    1 C1
END   
HET    XR1             67
HETNAM     XR1 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(
HETNAM   2 XR1 4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimi
HETNAM   3 XR1 din-7(8H)-one
FORMUL      XR1    C29 H28 Cl1 N7 O1 S1

RESIDUE   XR2     82
CONECT      C1     3 C2   C11  C
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C12  H4
CONECT      C12    3 C4   C11  N5
CONECT      C11    3 C1   C12  N10
CONECT      N5     2 C12  C13
CONECT      N10    3 C11  C14  H10
CONECT      C13    3 N5   C14  C6
CONECT      C14    3 N10  C13  C9
CONECT      C6     3 C13  C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C14  C8   C9A
CONECT      C9A    4 C9   H91  H92  H93
CONECT      C      3 C1   O    N
CONECT      O      1 C
CONECT      N      3 C    CA   HN
CONECT      CA     4 N    CB   HA1  HA2
CONECT      CB     4 CA   NG   HB1  HB2
CONECT      NG     4 CB   CD   HG1  HG2
CONECT      CD     4 NG   CD'  HD1  HD2
CONECT      N'     3 C'   CA'  HN'
CONECT      C'     3 N'   O'   C1'
CONECT      O'     1 C'
CONECT      C1'    3 C'   C2'  CBX
CONECT      C2'    3 C1'  C3'  H2'
CONECT      C3'    3 C2'  C4'  H3'
CONECT      C4'    3 C3'  CCX  H4'
CONECT      CCX    3 C4'  N5'  CBX
CONECT      N5'    2 CCX  CDX
CONECT      CDX    3 N5'  CEX  C6'
CONECT      CEX    3 CDX  NAX  C9'
CONECT      NAX    3 CEX  CBX H10'
CONECT      CBX    3 C1'  CCX  NAX
CONECT      C9'    3 CEX  C8'  C9X
CONECT      C8'    3 C9'  C7'  H8'
CONECT      C7'    3 C8'  C6'  H7'
CONECT      C6'    3 CDX  C7'  H6'
CONECT      C9X    4 C9' H91' H92' H93'
CONECT      CA'    4 N'   CB' HA1' HA2'
CONECT      CB'    4 CA'  NG' HB1' HB2'
CONECT      NG'    4 CB'  CD' HG1' HG2'
CONECT      CD'    4 CD   NG' HD1' HD2'
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H10    1 N10
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9A
CONECT      H92    1 C9A
CONECT      H93    1 C9A
CONECT      HN     1 N
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HG1    1 NG
CONECT      HG2    1 NG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HN'    1 N'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT     H10'    1 NAX
CONECT      H8'    1 C8'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT     H91'    1 C9X
CONECT     H92'    1 C9X
CONECT     H93'    1 C9X
CONECT     HA1'    1 CA'
CONECT     HA2'    1 CA'
CONECT     HB1'    1 CB'
CONECT     HB2'    1 CB'
CONECT     HG1'    1 NG'
CONECT     HG2'    1 NG'
CONECT     HD1'    1 CD'
CONECT     HD2'    1 CD'
END   
HET    XR2             82
HETNAM     XR2 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,
HETNAM   2 XR2 11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM
FORMUL      XR2    C34 H38 N8 O2 4+

RESIDUE   XRA     49
CONECT      N1     2 C2   C6
CONECT      O1     2 C8   C12
CONECT      C2     3 N1   C3   C7
CONECT      N2     2 C4   C6
CONECT      O2     2 C9   C14
CONECT      C3     3 C2   C4   C10
CONECT      N3     3 C4   HN3 HN3A
CONECT      O3     1 C22
CONECT      C4     3 N2   C3   N3
CONECT      N4     3 C6   C17  C21
CONECT      O4     2 C23  C25
CONECT      N5     3 C18  C20  C22
CONECT      C6     3 N1   N2   N4
CONECT      C7     3 C2   C8   H7
CONECT      C8     3 O1   C7   C9
CONECT      C9     3 O2   C8   C10
CONECT      C10    3 C3   C9   H10
CONECT      C12    4 O1   H12 H12A H12B
CONECT      C14    4 O2   H14 H14A H14B
CONECT      C17    4 N4   C18  H17 H17A
CONECT      C18    4 N5   C17  H18 H18A
CONECT      C20    4 N5   C21  H20 H20A
CONECT      C21    4 N4   C20  H21 H21A
CONECT      C22    3 O3   N5   C23
CONECT      C23    3 O4   C22  C27
CONECT      C25    3 O4   C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C23  C26  H27
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    XRA             49
HETSYN     XRA Prazosin
HETNAM     XRA 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyq
HETNAM   2 XRA uinazolin-4-amine
FORMUL      XRA    C19 H21 N5 O4

RESIDUE   XRG     19
CONECT      CAB    4 NAF  HAB HABA HABB
CONECT      NAF    3 CAB  CAI HNAF
CONECT      CAI    3 NAF  OAD  NAG
CONECT      OAD    1 CAI
CONECT      NAG    3 CAI  CAH HNAG
CONECT      CAH    3 NAG  NAC  NAE
CONECT      NAC    2 CAH HNAC
CONECT      NAE    3 CAH  CAA HNAE
CONECT      CAA    4 NAE  HAA HAAA HAAB
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAF    1 NAF
CONECT     HNAG    1 NAG
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
END   
HET    XRG             19
HETNAM     XRG 1-methyl-3-(N-methylcarbamimidoyl)urea
FORMUL      XRG    C4 H10 N4 O1

RESIDUE   XRO     35
CONECT      OAB    2 CAP  H1
CONECT      CAP    3 OAB  OAE  CAS
CONECT      OAE    1 CAP
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H14
CONECT      CAU    3 NAN  OAC  NAO
CONECT      OAC    1 CAU
CONECT      NAO    3 CAU  CAV  H2
CONECT      CAV    3 NAO  OAD  CAT
CONECT      OAD    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAR  H6   H7
CONECT      CAR    3 CAL  CAI  CAJ
CONECT      CAI    3 CAR  CAG  H8
CONECT      CAG    3 CAI  CAQ  H9
CONECT      CAQ    3 CAG  CAK  CAH
CONECT      CAK    4 CAQ  CAF  H10  H11
CONECT      CAF    2 CAK  NAA
CONECT      NAA    1 CAF
CONECT      CAH    3 CAQ  CAJ  H12
CONECT      CAJ    3 CAR  CAH  H13
CONECT      H1     1 OAB
CONECT      H2     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAI
CONECT      H9     1 CAG
CONECT      H10    1 CAK
CONECT      H11    1 CAK
CONECT      H12    1 CAH
CONECT      H13    1 CAJ
CONECT      H14    1 NAN
END   
HET    XRO             35
HETNAM     XRO 5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-te
HETNAM   2 XRO trahydropyrimidine-4-carboxylic acid
FORMUL      XRO    C15 H13 N3 O4

RESIDUE   XRS     33
CONECT      C10    3 N13  N12  O14
CONECT      N13    2 C10  C9
CONECT      C9     3 N13  C8   H9
CONECT      C8     3 C9   N12  H8
CONECT      N12    3 C10  C8   C7
CONECT      O14    2 C10  C6
CONECT      C6     4 O14  C5  H61C H62C
CONECT      C5     4 C6   C4  H51C H52C
CONECT      C4     4 C5   N11  C3   H4
CONECT      N11    3 C4   C2   C1
CONECT      C3     4 C4  H31C H32C H33C
CONECT      C2     4 N11 H21C H22C H23C
CONECT      C1     4 N11 H11C H12C H13C
CONECT      C7     4 N12 H71C H72C H73C
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H4     1 C4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
END   
HET    XRS             33
HETNAM     XRS (2R)-N,N-dimethyl-4-(1-methylimidazol-2-yl)oxy-butan-2-
HETNAM   2 XRS amine
FORMUL      XRS    C10 H19 N3 O1

RESIDUE   XRX     33
CONECT      N1     3 C4   C7   C10
CONECT      C2     4 O3   C8  H21C H22C
CONECT      O3     2 C2   C9
CONECT      C4     4 N1  H41C H42C H43C
CONECT      N5     3 C9   C12  C13
CONECT      O6     1 C9
CONECT      C7     4 N1   C8   C11  H7
CONECT      C8     4 C2   C7  H81C H82C
CONECT      C9     3 O3   N5   O6
CONECT      C10    4 N1  H101 H102 H103
CONECT      C11    4 C7  H111 H112 H113
CONECT      C12    4 N5  H121 H122 H123
CONECT      C13    4 N5  H131 H132 H133
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
END   
HET    XRX             33
HETNAM     XRX 3-(dimethylamino)butyl dimethylcarbamate
FORMUL      XRX    C9 H20 N2 O2

RESIDUE   XS2     91
CONECT      C1     4 O1   C2   O6   H1
CONECT      O1     2 C1   C6
CONECT      C6     4 O1   H61  H62  H63
CONECT      C2     4 C1   O2   C3   H23
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H18
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   S1   C5   H4
CONECT      S1     2 C4   C7
CONECT      C5     4 C4   O6   H51  H52
CONECT      O6     2 C1   C5
CONECT      C7     4 S1   C8   O12  H7
CONECT      C8     4 C7   O8   C9   H17
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   C10  H12
CONECT      O9     2 C9   HO9
CONECT      C10    4 C9   S2   C11  H10
CONECT      S2     2 C10  C13
CONECT      C11    4 C10  O12 H111 H112
CONECT      O12    2 C7   C11
CONECT      C13    4 S2   C14  O18  H13
CONECT      C14    4 C13  O14  C15  H14
CONECT      O14    2 C14  H11
CONECT      C15    4 C14  O15  C16  H15
CONECT      O15    2 C15  H9
CONECT      C16    4 C15  S3   C17  H16
CONECT      S3     2 C16  C19
CONECT      C17    4 C16  O18 H171 H172
CONECT      O18    2 C13  C17
CONECT      C19    4 S3   C20  O24  H19
CONECT      C21    4 O21  C20  C22  H21
CONECT      O21    2 C21  H6
CONECT      C20    4 C19  C21  O20  H20
CONECT      O20    2 C20  H8
CONECT      O24    2 C19  C23
CONECT      C23    4 O24  C22 H231 H232
CONECT      C22    4 C21  C23  S4   H22
CONECT      S4     2 C22  C25
CONECT      C25    4 S4   O30  C26  H25
CONECT      O30    2 C25  C29
CONECT      C29    4 O30  C28 H291 H292
CONECT      C28    4 C29  C27  O28  H28
CONECT      C27    4 C28  O27  C26  H27
CONECT      O27    2 C27  H3
CONECT      C26    4 C25  C27  O26  H26
CONECT      O26    2 C26  H5
CONECT      O28    2 C28  H2
CONECT      H1     1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H63    1 C6
CONECT      H23    1 C2
CONECT      HO2    1 O2
CONECT      H18    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H7     1 C7
CONECT      H17    1 C8
CONECT      HO8    1 O8
CONECT      H12    1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H11    1 O14
CONECT      H15    1 C15
CONECT      H9     1 O15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H6     1 O21
CONECT      H20    1 C20
CONECT      H8     1 O20
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT      H3     1 O27
CONECT      H26    1 C26
CONECT      H5     1 O26
CONECT      H2     1 O28
END   
HET    XS2             91
HETNAM     XS2 METHYL4,4II,4III,4IV-TETRATHIO-BETA-D-XYLOPENTOSIDE
FORMUL      XS2    C26 H44 O17 S4

RESIDUE   XSN     17
CONECT      C      3 O    CA   N1
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      N1     3 C    HN1 HN1A
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT     HOD1    1 OD1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
END   
HET    XSN             17
HETNAM     XSN L-alpha-asparagine
FORMUL      XSN    C4 H8 N2 O3

RESIDUE   XSP     16
CONECT      C1     3 C2   O1   O2
CONECT      C2     4 C1   C3   O1P  H1
CONECT      C3     3 C2   O3   H2
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      O1     1 C1
CONECT      O2     2 C1   H4
CONECT      O3     1 C3
CONECT      O1P    2 C2   P
CONECT      O2P    1 P
CONECT      O3P    2 P    H6
CONECT      O4P    2 P    H7
CONECT      H1     1 C2
CONECT      H2     1 C3
CONECT      H4     1 O2
CONECT      H6     1 O3P
CONECT      H7     1 O4P
END   
HET    XSP             16
HETSYN     XSP D-tartronate semialdehyde 2-phosphate
HETNAM     XSP (2R)-3-oxo-2-(phosphonooxy)propanoic acid
FORMUL      XSP    C3 H5 O7 P1

RESIDUE   XT1    128
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O3   C44
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C8
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C7   HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 C8   C12
CONECT      C7     4 O5   C6   C8   H7
CONECT      O7     2 C16  C19
CONECT      C8     4 O4   O6   C7   C9
CONECT      O8     2 C19  C23
CONECT      C9     3 C8   C10  H9
CONECT      O9     2 C22  C26
CONECT      C10    3 C9   C11  C43
CONECT      O10    2 C24 HO10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 C27 HO11
CONECT      C12    4 O6   C11  C13  H12
CONECT      O12    2 C30  C34
CONECT      C13    4 C12  C14  C42  H13
CONECT      O13    2 C34  C38
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 O7   C15  C17  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 O7   O8   C18  C20
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 O9   C21  C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 O10  C23  C25  H24
CONECT      C25    3 C24  C26  C41
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 O11  C26  C28  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  C40  H29
CONECT      C30    4 O12  C29  C31  H30
CONECT      C31    4 C30  C32  C39  H31
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 O12  O13  C33  C35
CONECT      C35    4 C34  C36  C45  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 O13  C37  H38 H38A
CONECT      C39    4 C31  H39 H39A H39B
CONECT      C40    4 C29  H40 H40A H40B
CONECT      C41    3 C25  H41 H41A
CONECT      C42    4 C13  H42 H42A H42B
CONECT      C43    4 C10  H43 H43A H43B
CONECT      C44    4 C2   H44 H44A H44B
CONECT      C45    4 C35  H45 H45A H45B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    XT1            128
HETSYN     XT1 DINOPHYSISTOXIN-1
HETNAM     XT1 (2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R
HETNAM   2 XT1 ,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-
HETNAM   3 XT1 dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7
HETNAM   4 XT1 '-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3
HETNAM   5 XT1 ,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-
HETNAM   6 XT1 methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2
HETNAM   7 XT1 -methylpropanoic acid
FORMUL      XT1    C45 H70 O13

RESIDUE   XT2    125
CONECT      C1     3 O1   C2   O2
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   O3   C44
CONECT      O2     1 C1
CONECT      C3     4 C2   C4   H3   H3A
CONECT      O3     2 C2   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   C8
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 C7   HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 C8   C12
CONECT      C7     4 O5   C6   C8   H7
CONECT      O7     2 C16  C19
CONECT      C8     4 O4   O6   C7   C9
CONECT      O8     2 C19  C23
CONECT      C9     3 C8   C10  H9
CONECT      O9     2 C22  C26
CONECT      C10    3 C9   C11  C43
CONECT      O10    2 C24 HO10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      O11    2 C27 HO11
CONECT      C12    4 O6   C11  C13  H12
CONECT      O12    2 C30  C34
CONECT      C13    4 C12  C14  C42  H13
CONECT      O13    2 C34  C38
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    4 O7   C15  C17  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C17  C19  H18 H18A
CONECT      C19    4 O7   O8   C18  C20
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 O9   C21  C23  H22
CONECT      C23    4 O8   C22  C24  H23
CONECT      C24    4 O10  C23  C25  H24
CONECT      C25    3 C24  C26  C41
CONECT      C26    4 O9   C25  C27  H26
CONECT      C27    4 O11  C26  C28  H27
CONECT      C28    4 C27  C29  H28 H28A
CONECT      C29    4 C28  C30  C40  H29
CONECT      C30    4 O12  C29  C31  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 O12  O13  C33  C35
CONECT      C35    4 C34  C36  C45  H35
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    4 C36  C38  H37 H37A
CONECT      C38    4 O13  C37  H38 H38A
CONECT      C40    4 C29  H40 H40A H40B
CONECT      C41    3 C25  H41 H41A
CONECT      C42    4 C13  H42 H42A H42B
CONECT      C43    4 C10  H43 H43A H43B
CONECT      C44    4 C2   H44 H44A H44B
CONECT      C45    4 C35  H45 H45A H45B
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HO11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT     H40B    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     H42B    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT     H45B    1 C45
END   
HET    XT2            125
HETSYN     XT2 DINOPHYSISTOXIN-2
HETNAM     XT2 (2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-
HETNAM   2 XT2 [(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hyd
HETNAM   3 XT2 roxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-
HETNAM   4 XT2 2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-
HETNAM   5 XT2 2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-
HETNAM   6 XT2 10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methyl
HETNAM   7 XT2 propanoic acid
FORMUL      XT2    C44 H68 O13

RESIDUE   XTC     54
CONECT      O92    1 N9
CONECT      N9     3 O92  O91  C9
CONECT      O91    1 N9
CONECT      C9     3 N9   C8   C10
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C61  H7
CONECT      C10    3 C9   O10  C1A
CONECT      O10    2 C10  H10
CONECT      C1A    3 C10  C61  C11
CONECT      C61    3 C7   C1A  C6
CONECT      C6     4 C61  C51 H61C H62C
CONECT      C11    3 C1A  O11  C1B
CONECT      O11    1 C11
CONECT      C1B    3 C11  C51  C12
CONECT      C51    4 C6   C1B  C5   H51
CONECT      C5     4 C51  C41 H51C H52C
CONECT      C12    3 C1B  O12  C1C
CONECT      O12    2 C12  H12
CONECT      C1C    4 C12  O1C  C1   C41
CONECT      O1C    2 C1C  H1C
CONECT      C1     3 C1C  O1   C2
CONECT      O1     1 C1
CONECT      C41    4 C5   C1C  C4   H41
CONECT      C4     4 C41  N4   C3   H4
CONECT      N4     3 C4   C43  C42
CONECT      C43    4 N4  H431 H432 H433
CONECT      C42    4 N4  H421 H422 H423
CONECT      C3     3 C4   O3   C2
CONECT      O3     2 C3   H3
CONECT      C2     3 C1   C3   C21
CONECT      C21    3 C2   O21  N21
CONECT      O21    1 C21
CONECT      N21    3 C21 H211 H212
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H10    1 O10
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H51    1 C51
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT      H41    1 C41
CONECT      H12    1 O12
CONECT      H1C    1 O1C
CONECT      H4     1 C4
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT      H3     1 O3
CONECT     H211    1 N21
CONECT     H212    1 N21
END   
HET    XTC             54
HETSYN     XTC 9-NITROTETRACYCLINE
HETNAM     XTC (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahy
HETNAM   2 XTC droxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro
HETNAM   3 XTC tetracene-2-carboxamide
FORMUL      XTC    C21 H21 N3 O9

RESIDUE   XTF     39
CONECT      F      1 C2'
CONECT      C2'    4 F    C1'  C3'  H1
CONECT      C1'    4 C2'  N1   C7'  H2
CONECT      N1     3 C1'  C6   C2
CONECT      C6     3 N1   C5   H3
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H4   H5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H7
CONECT      C4     3 C5   N3   O4
CONECT      O4     1 C4
CONECT      C7'    3 C1'  C6'  H8
CONECT      C6'    3 C7'  C4'  H9
CONECT      C3'    4 C2'  O3'  C4'  H10
CONECT      O3'    2 C3'  H11
CONECT      C4'    4 C6'  C3'  C5'  H12
CONECT      C5'    4 C4'  O5'  H13  H14
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P    H16
CONECT      H1     1 C2'
CONECT      H2     1 C1'
CONECT      H3     1 C6
CONECT      H4     1 C5M
CONECT      H5     1 C5M
CONECT      H6     1 C5M
CONECT      H7     1 N3
CONECT      H8     1 C7'
CONECT      H9     1 C6'
CONECT      H10    1 C3'
CONECT      H11    1 O3'
CONECT      H12    1 C4'
CONECT      H13    1 C5'
CONECT      H14    1 C5'
xxCONECT      H16    1 OP2
CONECT      OP3    2 P    H18
xxCONECT      H18    1 OP3
END   
HET    XTF             39
HETNAM     XTF [(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo
HETNAM   2 XTF -3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methy
HETNAM   3 XTF l dihydrogen phosphate
FORMUL      XTF    C12 H16 F1 N2 O7 P1

RESIDUE   XTG     53
CONECT      C14    3 C13  C15  H14
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  N1   C17
CONECT      N1     3 C12  O10  O11
CONECT      O10    1 N1
CONECT      O11    1 N1
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  O1
CONECT      O1     2 C15  C1
CONECT      C1     4 O1   O5   C2   H1
CONECT      O5     2 C1   C5
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 O5   C4   C6   H5
CONECT      C6     4 C5   S6   H61  H62
CONECT      S6     2 C6   C7
CONECT      C7     4 S6   O9   C8   H7
CONECT      O9     2 C7   C11
CONECT      C11    4 O9   C10 H111 H112
CONECT      C10    4 C11  O8   C9   H10
CONECT      O8     2 C10  HO8
CONECT      C9     4 C10  O7   C8   H9
CONECT      O7     2 C9   HO7
CONECT      C8     4 C7   C9   O6   H8
CONECT      O6     2 C8   HO6
CONECT      H14    1 C14
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 C10
CONECT      HO8    1 O8
CONECT      H9     1 C9
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO6    1 O6
END   
HET    XTG             53
HETSYN     XTG 4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOP
HETSYN   2 XTG YRANOSIDE
HETNAM     XTG 4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-G
HETNAM   2 XTG LUCOPYRANOSIDE
FORMUL      XTG    C17 H23 N1 O11 S1

RESIDUE   XTH     39
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O6'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O6'    2 P    C6'
CONECT      C6'    4 O6'  C5' H6'1 H6'2
CONECT      C5'    4 C6'  C4'  O5'  H5'
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4' H4T'
CONECT      C3'    4 C4'  C2' H3'1 H3'2
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 C2'  O5'  N1   H1'
CONECT      O5'    2 C5'  C1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C6     3 N1   C5   H6
xxCONECT     HOP3    1 OP3
xxCONECT     HOP2    1 OP2
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT     H4T'    1 O4'
CONECT     H3'1    1 C3'
CONECT     H3'2    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      H6     1 C6
END   
HET    XTH             39
HETSYN     XTH 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
HETNAM     XTH 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOS
HETNAM   2 XTH YL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
FORMUL      XTH    C11 H17 N2 O8 P1

RESIDUE   XTL     39
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  C6'  C3'  H4'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 C7'  C2'  N1   H1'
CONECT      C6     3 C5   N1   H6
CONECT      C5     3 C6   C5M  C4
CONECT      C5M    4 C5   H71  H72  H73
CONECT      C4     3 C5   O4   N3
CONECT      O4     1 C4
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C1'  C6   C2
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H6'    1 C6'
CONECT      H7'    1 C7'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H6     1 C6
CONECT      H71    1 C5M
CONECT      H72    1 C5M
CONECT      H73    1 C5M
CONECT      HN3    1 N3
xxCONECT     HOP3    1 OP3
END   
HET    XTL             39
HETNAM     XTL [(1S,4R,6R)-6-HYDROXY-4-(THYMIN-9-YL)CYCLOHEX-2-EN-1-YL
HETNAM   2 XTL ]METHYL DIHYDROGEN PHOSPHATE
FORMUL      XTL    C12 H17 N2 O7 P1

RESIDUE   XTN     18
CONECT      N1     3 C2   C8A  HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2   HN2 HN2A
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   O4   C4A
CONECT      O4     1 C4
CONECT      N5     3 C6   C4A  H5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     3 C6   N8   H7
CONECT      N8     2 C7   C8A
CONECT      C4A    3 C4   N5   C8A
CONECT      C8A    3 N1   N8   C4A
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H7     1 C7
CONECT      H5     1 N5
END   
HET    XTN             18
HETSYN     XTN Xanthopterin
HETNAM     XTN 2-amino-1,5-dihydropteridine-4,6-dione
FORMUL      XTN    C6 H5 N5 O2

RESIDUE   XTR     39
CONECT      OP3    2 P   HOP3
CONECT      C4'    4 C6'  C3'  C5'  H4'
CONECT      C7'    3 C6'  C1'  H7'
CONECT      C6'    3 C4'  C7'  H6'
CONECT      C1'    4 C7'  N1   C2'  H1'
CONECT      O4     1 C4
CONECT      C4     3 O4   C5   N3
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5   H5M H5MA H5MB
CONECT      C6     3 C5   N1   H6
CONECT      N3     3 C4   C2   HN3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      N1     3 C1'  C6   C2
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O3'    2 C3' HO3'
xxCONECT     HOP3    1 OP3
CONECT      H4'    1 C4'
CONECT      H7'    1 C7'
CONECT      H6'    1 C6'
CONECT      H1'    1 C1'
CONECT      H5M    1 C5M
CONECT     H5MA    1 C5M
CONECT     H5MB    1 C5M
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO3'    1 O3'
xxCONECT     HOP2    1 OP2
END   
HET    XTR             39
HETNAM     XTR [(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydro
HETNAM   2 XTR pyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen
HETNAM   3 XTR  phosphate
FORMUL      XTR    C12 H17 N2 O7 P1

RESIDUE   XTS     32
CONECT      O6     1 C6
CONECT      C6     3 O6   N1   C5
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C4'    4 O4'  C5'  C3'  H4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5' HO5'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT     HO5'    1 O5'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
END   
HET    XTS             32
HETSYN     XTS XANTHOSINE, 9-BETA-D-RIBOFURANOSYLXANTHINE
HETNAM     XTS 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-
HETNAM   2 XTS 2-YL]-3H-PURINE-2,6-DIONE
FORMUL      XTS    C10 H12 N4 O6

RESIDUE   XTY     42
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    2 P   HO1P
CONECT      OP2    1 P
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  C8   H1'
CONECT      O5'    2 P    C5'
CONECT      C2     3 O2   N3   N
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   CP
CONECT      C6     3 C5   N    C8
CONECT      N      3 C2   C6   HN
CONECT      CP     3 C5   C7   HP
CONECT      CD     3 C8   C7   HD
CONECT      C8     3 C1'  C6   CD
CONECT      C7     3 CP   CD   C7A
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HO3P
xxCONECT     HO1P    1 OP1
xxCONECT     HO3P    1 OP3
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT      HN3    1 N3
CONECT      HN     1 N
CONECT      HP     1 CP
CONECT      HD     1 CD
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     HO3'    1 O3'
END   
HET    XTY             42
HETNAM     XTY (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-
HETNAM   2 XTY TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENT
HETNAM   3 XTY ITOL
FORMUL      XTY    C14 H17 N2 O8 P1

RESIDUE   XTZ     45
CONECT      O3     1 C16
CONECT      C16    3 O3   N2   C3
CONECT      N2     3 C16  C1   H15
CONECT      C3     3 C16  N4   C2
CONECT      N4     2 C3   C4
CONECT      C4     3 N4   C15  C5
CONECT      C15    4 C4   N8   H1   H16
CONECT      N8     3 C15  C2   H17
CONECT      C2     3 C3   N8   N3
CONECT      N3     2 C2   C1
CONECT      C1     3 N2   N3   N1
CONECT      N1     3 C1   H3   H4
CONECT      C5     4 C4   N5   H5   H6
CONECT      N5     3 C5   C6   H7
CONECT      C6     3 N5   C14  C7
CONECT      C14    3 C6   C13  H8
CONECT      C13    3 C14  C9   H9
CONECT      C9     3 C13  C8   S1
CONECT      C8     3 C9   C7   H10
CONECT      C7     3 C6   C8   H11
CONECT      S1     4 C9   O1   O2   N6
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      N6     3 S1   C10  H12
CONECT      C10    3 N6   S2   N7
CONECT      S2     2 C10  C12
CONECT      C12    3 S2   C11  H13
CONECT      C11    3 C12  N7   H14
CONECT      N7     2 C10  C11
CONECT      H1     1 C15
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 C5
CONECT      H6     1 C5
CONECT      H7     1 N5
CONECT      H8     1 C14
CONECT      H9     1 C13
CONECT      H10    1 C8
CONECT      H11    1 C7
CONECT      H12    1 N6
CONECT      H13    1 C12
CONECT      H14    1 C11
CONECT      H15    1 N2
CONECT      H16    1 C15
CONECT      H17    1 N8
END   
HET    XTZ             45
HETNAM     XTZ 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)meth
HETNAM   2 XTZ yl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
FORMUL      XTZ    C16 H16 N8 O3 S2

RESIDUE   XU1     23
CONECT      C11    3 C12  C10  H1
CONECT      C12    3 C11  C8   H2
CONECT      C8     3 C12  C1   C7
CONECT      C1     3 C8   C5   C2
CONECT      C10    3 C11  C9   H3
CONECT      C9     3 C10  C7   H4
CONECT      C7     3 C8   C9   C6
CONECT      C6     3 C7   O1   N2
CONECT      O1     1 C6
CONECT      N2     3 C6   C5   H5
CONECT      C5     3 C1   N2   N1
CONECT      N1     2 C5   C4
CONECT      C4     3 N1   C3   H6
CONECT      C3     3 C4   C2   H7
CONECT      C2     3 C1   C3   H8
CONECT      H1     1 C11
CONECT      H2     1 C12
CONECT      H3     1 C10
CONECT      H4     1 C9
CONECT      H5     1 N2
CONECT      H6     1 C4
CONECT      H7     1 C3
CONECT      H8     1 C2
END   
HET    XU1             23
HETNAM     XU1 benzo[c][1,8]naphthyridin-6(5H)-one
FORMUL      XU1    C12 H8 N2 O1

RESIDUE   XU2     49
CONECT      O12    1 C8
CONECT      C8     3 O12  C7   N1
CONECT      C7     3 C8   C6   C3
CONECT      C6     3 C7   C5   H1
CONECT      C5     3 C6   C1   H2
CONECT      C1     3 C5   C2   H3
CONECT      C2     3 C1   C3   H4
CONECT      C3     3 C7   C2   C4
CONECT      C4     3 C3   C9   C12
CONECT      N1     3 C8   C9   H5
CONECT      C9     3 C4   N1   N2
CONECT      N2     2 C9   C10
CONECT      C10    3 N2   C11  H6
CONECT      C11    3 C10  C12  H7
CONECT      C12    3 C4   C11  N3
CONECT      N3     3 C12  C13  H8
CONECT      C13    3 N3   C14  C18
CONECT      C14    3 C13  C15  H9
CONECT      C15    3 C14  C16  H10
CONECT      C18    3 C13  C17  H11
CONECT      C17    3 C18  C16  H12
CONECT      C16    3 C15  C17  N4
CONECT      N4     3 C16  C19  H13
CONECT      C19    3 N4   O38  C20
CONECT      O38    1 C19
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H14
CONECT      C22    3 C21  C23  H15
CONECT      C23    3 C22  C24  H16
CONECT      C24    3 C23  C25  H17
CONECT      C25    3 C20  C24  H18
CONECT      H1     1 C6
CONECT      H2     1 C5
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N1
CONECT      H6     1 C10
CONECT      H7     1 C11
CONECT      H8     1 N3
CONECT      H9     1 C14
CONECT      H10    1 C15
CONECT      H11    1 C18
CONECT      H12    1 C17
CONECT      H13    1 N4
CONECT      H14    1 C21
CONECT      H15    1 C22
CONECT      H16    1 C23
CONECT      H17    1 C24
CONECT      H18    1 C25
END   
HET    XU2             49
HETNAM     XU2 N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)
HETNAM   2 XU2 amino]phenyl}benzamide
FORMUL      XU2    C25 H18 N4 O2

RESIDUE   XU3     57
CONECT      N1     3 C2   C5   C24
CONECT      C2     4 N1   C3   H2   H2A
CONECT      CL2    1 C11
CONECT      C3     4 C2   C4   S6   H3
CONECT      CL3    1 C30
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 N1   C4   C7   H5
CONECT      S6     4 C3   C8   O9   O10
CONECT      C7     3 C5   O16  N17
CONECT      C8     3 S6   C11  C15
CONECT      O9     1 S6
CONECT      O10    1 S6
CONECT      C11    3 CL2  C8   C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C8   C14  H15
CONECT      O16    1 C7
CONECT      N17    3 C7   C18 HN17
CONECT      C18    4 N17  C19  C21  C22
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19 HN20
CONECT      C21    4 C18  C22  H21 H21A
CONECT      C22    4 C18  C21  H22 H22A
CONECT      C24    3 N1   C25  O26
CONECT      C25    4 C24  C27  C33  C34
CONECT      O26    1 C24
CONECT      C27    3 C25  C28  S31
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 CL3  C29  S31
CONECT      S31    2 C27  C30
CONECT      C33    4 C25  C34  H33 H33A
CONECT      C34    4 C25  C33  H34 H34A
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN17    1 N17
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H19    1 C19
CONECT     HN20    1 N20
END   
HET    XU3             57
HETNAM     XU3 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothioph
HETNAM   2 XU3 en-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopro
HETNAM   3 XU3 pyl]pyrrolidine-2-carboxamide
FORMUL      XU3    C23 H23 Cl2 N3 O4 S2

RESIDUE   XU5     63
CONECT      CL     1 C16
CONECT      C1     4 C2   N10  C13  H1
CONECT      C2     3 C1   N3   O6
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C7   C8
CONECT      C5     3 C4   N9   H5
CONECT      O6     1 C2
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C4   C7   H8   H8A
CONECT      N9     2 C5   HN9
CONECT      N10    3 C1   C11  C24
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  S14  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      S14    4 C12  C15  O22  O23
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 CL   C15  C17
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      O22    1 S14
CONECT      O23    1 S14
CONECT      C24    3 N10  O25  C27
CONECT      O25    1 C24
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 C24  C26  C28  C33
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    3 C30  C34  H29
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C27  C32  C34
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C30  H35 H35A H35B
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
END   
HET    XU5             63
HETNAM     XU5 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy
HETNAM   2 XU5 clopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-py
HETNAM   3 XU5 rrolidine-2-carboxamide
FORMUL      XU5    C26 H28 Cl1 N3 O4 S1

RESIDUE   XUA     40
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      OP1    1 P
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      OP2    2 P   HOP2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 P    C5'
CONECT      CA'    4SE2'  HA1  HA2  HA3
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
xxCONECT     HOP2    1 OP2
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      HA1    1 CA'
CONECT      HA2    1 CA'
CONECT      HA3    1 CA'
END   
HET    XUA             40
HETNAM     XUA 2'-Se-methyl-2'-selenoadenosine 5'-(dihydrogen phosphat
HETNAM   2 XUA e)
FORMUL      XUA    C11 H16 N5 O6 P1 Se1

RESIDUE   XUG     41
CONECT      O6     1 C6
CONECT      C6     3 O6   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N1     3 C6   C2   HN1
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  HN21 HN22
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     3 C8   C4   C1'
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      O4'    2 C1'  C4'
CONECT      C2'    4 C1' SE2'  C3'  H2'
CONECT     SE2'    2 C2'  CA'
CONECT      CA'    4SE2' HA'1 HA'2 HA'3
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 O4'  C3'  C5'  H4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HA'1    1 CA'
CONECT     HA'2    1 CA'
CONECT     HA'3    1 CA'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    XUG             41
HETSYN     XUG (D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
HETNAM     XUG 2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHAT
HETNAM   2 XUG E)
FORMUL      XUG    C11 H16 N5 O7 P1 Se1

RESIDUE   XUL     20
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     3 C1   C3   O2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     1 C2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XUL             20
HETNAM     XUL D-XYLULOSE
FORMUL      XUL    C5 H10 O5

RESIDUE   XV1     31
CONECT      CAA    3 CAB  CAC  CAF
CONECT      CAB    4 CAA  CAD  HAB HABA
CONECT      CAC    3 CAA  CAE  OAK
CONECT      CAD    3 CAB  CAH  CAL
CONECT      CAE    3 CAC  NAG  CAI
CONECT      CAF    3 CAA  CAJ  HAF
CONECT      NAG    2 CAE  CAM
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAI    3 CAE  CAJ  CAO
CONECT      CAJ    3 CAF  CAI  HAJ
CONECT      OAK    2 CAC HOAK
CONECT      CAL    3 CAD  CAP  FAS
CONECT      CAM    3 NAG  CAQ  HAM
CONECT      CAN    3 CAH  CAR  HAN
CONECT      CAO    3 CAI  CAQ  HAO
CONECT      CAP    3 CAL  CAR  HAP
CONECT      CAQ    3 CAM  CAO  HAQ
CONECT      CAR    3 CAN  CAP  HAR
CONECT      FAS    1 CAL
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HOAK    1 OAK
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
END   
HET    XV1             31
HETNAM     XV1 7-(2-fluorobenzyl)quinolin-8-ol
FORMUL      XV1    C16 H12 F1 N1 O1

RESIDUE   XV6     92
CONECT      O1     1 C1
CONECT      O4     2 C4  HO41
CONECT      O5     2 C5  HO51
CONECT      N2     3 C1   C2   C3
CONECT      N7     3 C1   C6   C7
CONECT      C1     3 O1   N2   N7
CONECT      C2     4 N2   C20  H21  H22
CONECT      C3     4 N2   C4   C31  H31
CONECT      C4     4 O4   C3   C5   H41
CONECT      C5     4 O5   C4   C6   H51
CONECT      C6     4 N7   C5   C61  H61
CONECT      C7     4 N7   C70  H71  H72
CONECT      C31    4 C3   C32 H311 H312
CONECT      C32    3 C31  C33  C37
CONECT      C33    3 C32  C34 H331
CONECT      C34    3 C33  C35 H341
CONECT      C35    3 C34  C36 H351
CONECT      C36    3 C35  C37 H361
CONECT      C37    3 C32  C36 H371
CONECT      C61    4 C6   C62 H611 H612
CONECT      C62    3 C61  C63  C67
CONECT      C63    3 C62  C64 H631
CONECT      C64    3 C63  C65 H641
CONECT      C65    3 C64  C66 H651
CONECT      C66    3 C65  C67 H661
CONECT      C67    3 C62  C66 H671
CONECT      C20    3 C2   C21  C25
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23  C26
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C25 H241
CONECT      C25    3 C20  C24 H251
CONECT      C26    3 C22  O26  N26
CONECT      O26    1 C26
CONECT      N26    3 C26  C27 HN26
CONECT      N27    2 C27  C28
CONECT      C27    3 N26  N27  S29
CONECT      C28    3 N27  C29 H281
CONECT      S29    2 C27  C29
CONECT      C29    3 C28  S29 H291
CONECT      C70    3 C7   C71  C75
CONECT      C71    3 C70  C72 H711
CONECT      C72    3 C71  C73  C76
CONECT      C73    3 C72  C74 H731
CONECT      C74    3 C73  C75 H741
CONECT      C75    3 C70  C74 H751
CONECT      C76    3 C72  O76  N76
CONECT      O76    1 C76
CONECT      N76    3 C76  C77 HN76
CONECT      N77    2 C77  C78
CONECT      C77    3 N76  N77  S79
CONECT      C78    3 N77  C79 H781
CONECT      S79    2 C77  C79
CONECT      C79    3 C78  S79 H791
CONECT     HO41    1 O4
CONECT     HO51    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT      H51    1 C5
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H331    1 C33
CONECT     H341    1 C34
CONECT     H351    1 C35
CONECT     H361    1 C36
CONECT     H371    1 C37
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H631    1 C63
CONECT     H641    1 C64
CONECT     H651    1 C65
CONECT     H661    1 C66
CONECT     H671    1 C67
CONECT     H211    1 C21
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H251    1 C25
CONECT     HN26    1 N26
CONECT     H281    1 C28
CONECT     H291    1 C29
CONECT     H711    1 C71
CONECT     H731    1 C73
CONECT     H741    1 C74
CONECT     H751    1 C75
CONECT     HN76    1 N76
CONECT     H781    1 C78
CONECT     H791    1 C79
END   
HET    XV6             92
HETSYN     XV6 XV638
HETNAM     XV6 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-
HETNAM   2 XV6 DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-
HETNAM   3 XV6 1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE
HETNAM   4 XV6 ]
FORMUL      XV6    C41 H38 N6 O5 S2

RESIDUE   XVE     41
CONECT      C91    4 CL   C92 H911 H912
CONECT      CL     1 C91
CONECT      C1     4 C2   N3   C92  H1
CONECT      C2     4 C1   C5  H21C H22C
CONECT      N3     3 C1   C6   H3
CONECT      C92    3 C91  C1   O8
CONECT      C5     3 C2   C9   C10
CONECT      C6     3 N3   O11  O12
CONECT      O8     1 C92
CONECT      C9     3 C5   C14  H9
CONECT      C10    3 C5   C15  H10
CONECT      O11    2 C6   C16
CONECT      O12    1 C6
CONECT      C14    3 C9   C17  H14
CONECT      C15    3 C10  C17  H15
CONECT      C16    4 O11  C18 H161 H162
CONECT      C17    3 C14  C15  H17
CONECT      C18    3 C16  C19  C20
CONECT      C19    3 C18  C21  H19
CONECT      C20    3 C18  C22  H20
CONECT      C21    3 C19  C23  H21
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C21  C22  H23
CONECT     H911    1 C91
CONECT     H912    1 C91
CONECT      H1     1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    XVE             41
HETNAM     XVE PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL
HETNAM   2 XVE ]CARBAMATE
FORMUL      XVE    C18 H18 Cl1 N1 O3

RESIDUE   XW1     31
CONECT      C1     3 C17  O91  O92
CONECT      N      3 CA   HN   H2
CONECT      CA     4 N    C13  C    HA
CONECT      C13    4 CA   C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C17  H15  H9
CONECT      C17    4 C1   C15  H17 H111
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O91    1 C1
CONECT      O92    2 C1   C93
CONECT      C93    4 O92  C94  H93  H11
CONECT      C94    4 C93  H94 H94A H141
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT      H9     1 C15
CONECT      H17    1 C17
CONECT     H111    1 C17
CONECT      H93    1 C93
CONECT      H11    1 C93
CONECT      H94    1 C94
CONECT     H94A    1 C94
CONECT     H141    1 C94
CONECT      HXT    1 OXT
END   
HET    XW1             31
HETNAM     XW1 (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid
FORMUL      XW1    C9 H17 N1 O4

RESIDUE   XWG     67
CONECT      CL1    1 C25
CONECT      C25    3 CL1  C24  S1
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C20  H22
CONECT      S1     2 C25  C20
CONECT      C20    3 C22  S1   C17
CONECT      C17    3 C20  C16  O10
CONECT      C16    3 C17  C4   H16
CONECT      O10    2 C17  N9
CONECT      N9     2 O10  C4
CONECT      C4     3 C16  N9   C1
CONECT      C1     4 C4   N3   C2   H1
CONECT      N3     3 C1   C7   C8
CONECT      C7     4 N3   C14  C5   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 N3   C15  H82  H81
CONECT      C5     4 C7   C2   C11  H5
CONECT      C2     4 C1   C5   C6   H2
CONECT      C6     3 C2   O13  N12
CONECT      O13    1 C6
CONECT      C11    3 C5   O18  N12
CONECT      O18    1 C11
CONECT      N12    3 C6   C11  C19
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C34  C31  C30
CONECT      C34    4 N29  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  H36
CONECT      C31    4 N29  C33 H311 H312
CONECT      C33    4 C31  C32 H331 H332
CONECT      C32    4 C33  C30 H321 H322
CONECT      C30    4 N29  C32 H301 H302
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H16    1 C16
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
END   
HET    XWG             67
HETNAM     XWG (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OX
HETNAM   2 XWG AZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-Y
HETNAM   3 XWG L]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYR
HETNAM   4 XWG ROLIZINE-1,3-DIONE
FORMUL      XWG    C25 H32 Cl1 N4 O4 S1 1+

RESIDUE   XX1     35
CONECT      O      1 C
CONECT      C      3 O    CA   OXT
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   H    H2
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     4 CB   CD   HG2  HG3
CONECT      CD     4 CG   CE   HD2  HD3
CONECT      CE     4 CD   NZ   HE2  HE3
CONECT      NZ     3 CE   C6   HZ
CONECT      C6     3 NZ   C5   N1
CONECT      C5     3 C6   N7   C4
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   N9   H8
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   HC2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   N9
CONECT      N9     2 C8   C4
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HG2    1 CG
CONECT      HG3    1 CG
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT      HE2    1 CE
CONECT      HE3    1 CE
CONECT      HZ     1 NZ
CONECT      HN7    1 N7
CONECT      H8     1 C8
CONECT      HC2    1 C2
END   
HET    XX1             35
HETNAM     XX1 N~6~-7H-PURIN-6-YL-L-LYSINE
FORMUL      XX1    C11 H16 N6 O2

RESIDUE   XX2     15
CONECT      O11    1 N9
CONECT      N9     3 O11  O10  C4
CONECT      O10    1 N9
CONECT      C4     3 N9   C3   C5
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O8   C1
CONECT      O8     2 C2   HO8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O7
CONECT      O7     1 C1
CONECT      H3     1 C3
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT      H6     1 C6
END   
HET    XX2             15
HETNAM     XX2 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
FORMUL      XX2    C6 H4 N1 O4

RESIDUE   XX3     18
CONECT      O8     2 C2   HO8
CONECT      C2     4 O8   O12  C1   C3
CONECT      O12    2 C2   O13
CONECT      O13    2 O12 HO13
CONECT      C1     3 C2   O7   C6
CONECT      O7     1 C1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C5   C3   N9
CONECT      N9     3 C4   O10  O11
CONECT      O10    1 N9
CONECT      O11    1 N9
CONECT      HO8    1 O8
CONECT     HO13    1 O13
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H31    1 C3
END   
HET    XX3             18
HETNAM     XX3 (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,
HETNAM   2 XX3 5-DIENE
FORMUL      XX3    C6 H5 N1 O6

RESIDUE   XX4     61
CONECT      C01    4 N02 H011 H012 H013
CONECT      N02    3 C01  C03  C26
CONECT      C03    3 N02  O04  C05
CONECT      O04    1 C03
CONECT      C05    4 C03  C06 H051 H052
CONECT      C06    4 C05  N07 H061 H062
CONECT      N07    3 C06  C08  C24
CONECT      C08    4 N07  C09 H081 H082
CONECT      C09    3 C08  C10  C22
CONECT      C10    3 C09  C11  H10
CONECT      C11    3 C10  C12  C20
CONECT      C12    3 C11  O13  C14
CONECT      O13    1 C12
CONECT      C14    3 C12  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      C20    3 C11  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C09  C21  N23
CONECT      N23    2 C22  C24
CONECT      C24    3 N07  N23  N25
CONECT      N25    3 C24 H251 H252
CONECT      C26    4 N02  C27  C31  H26
CONECT      C27    4 C26  C28 H271 H272
CONECT      C28    4 C27  C29 H281 H282
CONECT      C29    4 C28  C30 H291 H292
CONECT      C30    4 C29  C31 H301 H302
CONECT      C31    4 C26  C30 H311 H312
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H061    1 C06
CONECT     H062    1 C06
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H311    1 C31
CONECT     H312    1 C31
END   
HET    XX4             61
HETNAM     XX4 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N
HETNAM   2 XX4 -METHYLPROPANAMIDE
FORMUL      XX4    C25 H30 N4 O2

RESIDUE   XX5     51
CONECT      O1     1 C2
CONECT      C2     3 O1   O3   C4
CONECT      O3     2 C2   HO1
CONECT      C4     4 C2   C5   N9   HC4
CONECT      C5     4 C4   C6  HC51 HC52
CONECT      C6     4 C5   C7   C8   HC6
CONECT      C7     4 C6  HC71 HC72 HC73
CONECT      C8     4 C6  HC81 HC82 HC83
CONECT      N9     3 C4   C10  HN9
CONECT      C10    4 N9   C11  C14  H10
CONECT      C11    3 C10  O12  O13
CONECT      O12    2 C11  H12
CONECT      O13    1 C11
CONECT      C14    4 C10  C15 H141 H142
CONECT      C15    3 C14  C16  N19
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  N19  H18
CONECT      N19    3 C15  C18  C20
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    3 C20  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22 CL24  C25
CONECT     CL24    1 C23
CONECT      C25    3 C23  C27  H25
CONECT      C26    3 C21  C27  H26
CONECT      C27    3 C25  C26 CL28
CONECT     CL28    1 C27
CONECT      HC4    1 C4
CONECT     HC51    1 C5
CONECT     HC52    1 C5
CONECT      HC6    1 C6
CONECT     HC71    1 C7
CONECT     HC72    1 C7
CONECT     HC73    1 C7
CONECT     HC81    1 C8
CONECT     HC82    1 C8
CONECT     HC83    1 C8
CONECT      HN9    1 N9
CONECT      H10    1 C10
CONECT      H12    1 O12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      HO1    1 O3
END   
HET    XX5             51
HETSYN     XX5 MLN-4760
HETNAM     XX5 (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZ
HETNAM   2 XX5 OL-4-YL]-ETHYLAMINO}-4-METHYL-PENTANOIC ACID
FORMUL      XX5    C19 H23 Cl2 N3 O4

RESIDUE   XX6     48
CONECT      O4     2 C19  H4
CONECT      C19    4 O4   C18 H191 H192
CONECT      C18    4 C19  C20  N    H18
CONECT      C20    4 C18  O3  H201 H202
CONECT      O3     2 C20  H3
CONECT      N      3 C18  C17  H
CONECT      C17    4 N    C16 H171 H172
CONECT      C16    4 C17  O2   C15  H16
CONECT      O2     2 C16  H2
CONECT      C15    4 C16  O1  H151 H152
CONECT      O1     2 C15  C10
CONECT      C10    3 O1   C5   C9
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   C11  C8
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C8   H14
CONECT      C8     3 C7   C14  C9
CONECT      C9     3 C10  C8   H9
CONECT      H4     1 O4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 N
CONECT      H3     1 O3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT      H2     1 O2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    XX6             48
HETSYN     XX6 (R)-DIHYDROXY-PHENANTHRENOLOL
HETNAM     XX6 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO
HETNAM   2 XX6 PANE-1,3-DIOL
FORMUL      XX6    C20 H23 N1 O4

RESIDUE   XX7     48
CONECT      O4     2 C19  H4
CONECT      C19    4 O4   C18 H191 H192
CONECT      C18    4 C19  C20  N    H18
CONECT      C20    4 C18  O3  H201 H202
CONECT      O3     2 C20  H3
CONECT      N      3 C18  C17  H
CONECT      C17    4 N    C16 H171 H172
CONECT      O2     2 C16  H2
CONECT      C15    4 O1   C16 H151 H152
CONECT      O1     2 C15  C10
CONECT      C10    3 O1   C5   C9
CONECT      C5     3 C10  C6   C4
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   HA
CONECT      C3     3 C2   C4   HB
CONECT      C4     3 C5   C3   C7
CONECT      C7     3 C4   C11  C8
CONECT      C11    3 C7   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C8   H14
CONECT      C8     3 C7   C14  C9
CONECT      C9     3 C10  C8   H9
CONECT      C16    4 C17  O2   C15  H16
CONECT      H4     1 O4
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H18    1 C18
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H      1 N
CONECT      H3     1 O3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H16    1 C16
CONECT      H2     1 O2
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H9     1 C9
CONECT      H6     1 C6
CONECT      H1     1 C1
CONECT      HA     1 C2
CONECT      HB     1 C3
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
END   
HET    XX7             48
HETNAM     XX7 2-{[(2S)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PRO
HETNAM   2 XX7 PANE-1,3-DIOL
FORMUL      XX7    C20 H23 N1 O4

RESIDUE   XXA     34
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CN   H1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CE     3 CZ   CD2  HE
CONECT      CH     3 CT   CZ   HH
CONECT      CN     4 N    HN   HNA  H8
CONECT      CT     3 CH   HT   HTA
CONECT      CZ     3 CE   CH   HZ
CONECT      CD1    4 CG2  HD1 HD1A HD1B
CONECT      CD2    4 CE   CG2  HD2 HD2A
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HE     1 CE
CONECT      HH     1 CH
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      H8     1 CN
CONECT      HT     1 CT
CONECT      HTA    1 CT
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    XXA             34
HETNAM     XXA 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1
HETNAM   2 XXA -yl]-L-xylonic acid
FORMUL      XXA    C11 H19 N1 O3

RESIDUE   XXB     24
CONECT      C1     3 O1   C2   O2
CONECT      N1     3 C2   N2   C5
CONECT      O1     1 C1
CONECT      C2     3 C1   N1   C3
CONECT      N2     2 N1   C4
CONECT      O2     2 C1   HO2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 N2   C3   H4
CONECT      C5     4 N1   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
END   
HET    XXB             24
HETNAM     XXB 1-butyl-1H-pyrazole-5-carboxylic acid
FORMUL      XXB    C8 H12 N2 O2

RESIDUE   XXD     20
CONECT      O1     2 C11  HO1
CONECT      O5     2 C10  HO5
CONECT      O7     2 C13  HO7
CONECT      C10    4 O5   C15  H10 H10A
CONECT      C11    4 O1   C13  H11 H11A
CONECT      C13    4 O7   C11  C14  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C10  C14  H15 H15A
CONECT      HO1    1 O1
CONECT      HO5    1 O5
CONECT      HO7    1 O7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
END   
HET    XXD             20
HETNAM     XXD (2S)-pentane-1,2,5-triol
FORMUL      XXD    C5 H12 O3

RESIDUE   XXG     19
CONECT      O7     1 C1
CONECT      C1     3 O7   C2   C6
CONECT      C2     4 C1   O13  O8   C3
CONECT      O13    2 C2  HO13
CONECT      O8     2 C2   HO8
CONECT      C3     3 C2   C4   H3
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   S9
CONECT      S9     4 C4   O12  O10  O11
CONECT      O12    1 S9
CONECT      O10    2 S9  HO10
CONECT      O11    1 S9
CONECT     HO13    1 O13
CONECT      HO8    1 O8
CONECT      H5     1 C5
CONECT     HO10    1 O10
CONECT      H3     1 C3
CONECT      H6     1 C6
END   
HET    XXG             19
HETSYN     XXG 1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene
HETNAM     XXG 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid
FORMUL      XXG    C6 H6 O6 S1

RESIDUE   XXH     16
CONECT      O3     1 C5
CONECT      C4     3 C5   C6   C3
CONECT      C5     3 O3   C4   H1
CONECT      C6     3 C4   C7   H2
CONECT      N1     3 C1   O1   O2
CONECT      C7     3 C6   C1   H3
CONECT      C3     3 C4   C2   H4
CONECT      C2     3 C3   C1   H5
CONECT      C1     3 N1   C7   C2
CONECT      O1     1 N1
CONECT      O2     1 N1
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C7
CONECT      H4     1 C3
CONECT      H5     1 C2
END   
HET    XXH             16
HETNAM     XXH 4-nitrobenzaldehyde
FORMUL      XXH    C7 H5 N1 O3

RESIDUE   XXP     18
CONECT      O8     1 N7
CONECT      N7     3 O8   O9   C5
CONECT      O9     1 N7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O10  H6
CONECT      O10    2 C6  HO10
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   O11  C1
CONECT      O11    1 C2
CONECT      C1     3 C2   O12  O13
CONECT      O12    1 C1
CONECT      O13    2 C1  HO13
CONECT      H6     1 C6
CONECT     HO10    1 O10
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT     HO13    1 O13
END   
HET    XXP             18
HETNAM     XXP 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID
FORMUL      XXP    C6 H5 N1 O6

RESIDUE   XXX     48
CONECT      O3     2 C4   HO3
CONECT      C4     4 O3   C5   C9   H4
CONECT      C5     4 C4   O4   C6   H5
CONECT      O4     2 C5   HO4
CONECT      C6     4 C5   N1   C7   H6
CONECT      N1     3 C6  HN11 HN12
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   N2   C9   H8
CONECT      N2     3 C8  HN21 HN22
CONECT      C9     4 C4   C8   O5   H9
CONECT      O5     2 C9   C10
CONECT      C10    4 O5   O6   C15  H10
CONECT      O6     2 C10  C11
CONECT      C11    4 O6   C12  C13  H11
CONECT      C12    4 C11  N3  H121 H122
CONECT      N3     3 C12 HN31 HN32
CONECT      C13    4 C11  O7   C14  H13
CONECT      O7     2 C13  HO7
CONECT      C14    4 C13  O8   C15  H14
CONECT      O8     2 C14  HO8
CONECT      C15    4 C10  C14  N4   H15
CONECT      N4     3 C15 HN41 HN42
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     HN31    1 N3
CONECT     HN32    1 N3
CONECT      H13    1 C13
CONECT      HO7    1 O7
CONECT      H14    1 C14
CONECT      HO8    1 O8
CONECT      H15    1 C15
CONECT     HN41    1 N4
CONECT     HN42    1 N4
END   
HET    XXX             48
HETSYN     XXX NEOMYCIN A, NEAMINE
HETNAM     XXX (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DI
HETNAM   2 XXX HYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDR
HETNAM   3 XXX O-2H-PYRAN-3,4-DIOL
FORMUL      XXX    C12 H26 N4 O6

RESIDUE   XXY     37
CONECT      C1     3 N2   N3   CA1
CONECT      N2     2 C1   CA2
CONECT      CA2    3 N2   C2   CB2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA1    4 C1   N1   CB1  HA1
CONECT      N1     3 CA1 HN11 HN12
CONECT      CB1    4 CA1  CG1  OG1  HB1
CONECT      CG1    4 CB1 HG11 HG12 HG13
CONECT      OG1    2 CB1 HOG1
CONECT      CA3    4 N3   C3  HA31 HA32
CONECT      C3     3 CA3  OXT  O3
CONECT      OXT    2 C3  HOXT
CONECT      CB2    4 CA2  CG2 HB21 HB22
CONECT      CG2    3 CB2  ND1  CD2
CONECT      ND1    3 CG2  CE1 HND1
CONECT      CE1    3 ND1  NE2  HE1
CONECT      NE2    2 CE1  CD2
CONECT      CD2    3 CG2  NE2  HD2
CONECT      O3     1 C3
CONECT      HA1    1 CA1
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      HB1    1 CB1
CONECT     HG11    1 CG1
CONECT     HG12    1 CG1
CONECT     HG13    1 CG1
CONECT     HOG1    1 OG1
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT     HOXT    1 OXT
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HND1    1 ND1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
END   
HET    XXY             37
HETSYN     XXY CHROMOPHORE THR-HIS-GLY
HETNAM     XXY 2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4
HETNAM   2 XXY -(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate
FORMUL      XXY    C12 H16 N5 O4 1-

RESIDUE   XXZ     49
CONECT      F1     1 C2
CONECT      C2     3 F1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C1   H4
CONECT      C1     3 C4   C6   H1
CONECT      C6     3 C1   C7   N1
CONECT      C7     3 C2   C6   CG
CONECT      CG     3 C7   N20  N21
CONECT      N20    2 CG   C5
CONECT      N21    3 CG  H211 H212
CONECT      N1     3 C6   C5   HN1
CONECT      C5     4 N20  N1   C10  C14
CONECT      C10    4 C5   C11 H101 H102
CONECT      C11    4 C10  N12 H111 H112
CONECT      N12    3 C11  C13  C15
CONECT      C13    4 N12  C14 H131 H132
CONECT      C14    4 C5   C13 H141 H142
CONECT      C15    3 N12  O16  CZ
CONECT      O16    1 C15
CONECT      C18    3 CD2  CZ   H18
CONECT      NH     3 CB  HNH1 HNH2
CONECT      CB     4 NH   C8   HB1  HB2
CONECT      C8     3 CB   CD1  CD2
CONECT      CD1    3 C8   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CD2    3 C18  C8   HD2
CONECT      CZ     3 C15  C18  CE1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT     H211    1 N21
CONECT     H212    1 N21
CONECT      HN1    1 N1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H18    1 C18
CONECT     HNH1    1 NH
CONECT     HNH2    1 NH
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
END   
HET    XXZ             49
HETSYN     XXZ AR-C120011
HETNAM     XXZ 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDI
HETNAM   2 XXZ NE-4,2'-QUINAZOLIN]-4'-AMINE
FORMUL      XXZ    C20 H22 F1 N5 O1

RESIDUE   XY2     36
CONECT      C1     3 C2   N8   C21
CONECT      C2     3 C1   C3   N5
CONECT      C3     3 C2   N7   C4
CONECT      C19    4 C17 H191 H192 H193
CONECT      C17    3 C19  O18  N15
CONECT      O18    1 C17
CONECT      N15    3 C17  C16  C14
CONECT      C16    4 N15 H161 H162 H163
CONECT      C14    4 N15  C13 H141 H142
CONECT      C13    4 C14  N11 H131 H132
CONECT      N11    3 C13  C12  C4
CONECT      C12    4 N11 H121 H122 H123
CONECT      N5     2 C2   O6
CONECT      O6     2 N5   N7
CONECT      N7     2 C3   O6
CONECT      N8     3 C1   O10  O9
CONECT      O10    1 N8
CONECT      O9     1 N8
CONECT      C21    3 C1   C20  H21
CONECT      C20    3 C21  C4   H20
CONECT      C4     3 C3   N11  C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H21    1 C21
CONECT      H20    1 C20
END   
HET    XY2             36
HETNAM     XY2 N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZ
HETNAM   2 XY2 OL-4-YL)ETHYLENEDIAMINE
FORMUL      XY2    C12 H15 N5 O4

RESIDUE   XY3     72
CONECT      N1     2 C84  C1
CONECT      N3     3 C20  C21  C24
CONECT      C4     2 C5   C3
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C10    3 C5   C9   H10
CONECT      C13    3 N2   C14  C18
CONECT      C15    3 C14  C16  H15
CONECT      C17    3 C16  C18  C19
CONECT      C20    4 N3   C16  H20 H20A
CONECT      C21    4 N3   C22  H21 H21A
CONECT      C22    4 C21  N4   H22 H22A
CONECT      C24    4 N3   C23  H24 H24A
CONECT      C26    4 N82  H26 H26A H26B
CONECT      C81    3 O2   C84  N5
CONECT      O2     1 C81
CONECT      N82    3 C26  C84  C2
CONECT      C84    3 N1   C81  N82
CONECT      C1     3 N1   C2   H1
CONECT      C2     3 N82  C1   C3
CONECT      C3     2 C4   C2
CONECT      C9     3 C8   C10  C12
CONECT      C11    4 C6   H11 H11A H11B
CONECT      C12    3 C9   O1   N2
CONECT      O1     1 C12
CONECT      N2     3 C13  C12  HN2
CONECT      C14    3 C13  C15  H14
CONECT      C16    3 C15  C17  C20
CONECT      C18    3 C13  C17  H18
CONECT      C19    4 C17  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      C23    4 C24  N4   H23 H23A
CONECT      C25    4 N4   C27  H25 H25A
CONECT      N4     3 C22  C23  C25
CONECT      N5     3 C81  HN5 HN5A
CONECT      C27    4 C25  O3   H27 H27A
CONECT      O3     2 C27  HO3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H1     1 C1
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      HN2    1 N2
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      HN5    1 N5
CONECT     HN5A    1 N5
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      HO3    1 O3
END   
HET    XY3             72
HETNAM     XY3 5-[(5-{[4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3-
HETNAM   2 XY3 (trifluoromethyl)phenyl]carbamoyl}-2-methylphenyl)ethyn
HETNAM   3 XY3 yl]-1-methyl-1H-imidazole-2-carboxamide
FORMUL      XY3    C29 H31 F3 N6 O3

RESIDUE   XYA     32
CONECT      O5'    2 C5'  H5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  N9   C2'  H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N1   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      N6     3 C6  HN61 HN62
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H3
CONECT      H5'    1 O5'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
END   
HET    XYA             32
HETSYN     XYA 9-BETA-D-XYLOFURANOSYL-ADENINE
HETNAM     XYA 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAH
HETNAM   2 XYA YDRO-FURAN-3,4-DIOL
FORMUL      XYA    C10 H13 N5 O4

RESIDUE   XYD     20
CONECT      C1     3 C2   C6   N
CONECT      C2     3 C1   C3   C9
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C1   C5   H6
CONECT      N      3 C1   H1N  H2N
CONECT      C8     4 C5   H81  H82  H83
CONECT      C9     4 C2   H91  H92  H93
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H1N    1 N
CONECT      H2N    1 N
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H93    1 C9
END   
HET    XYD             20
HETSYN     XYD 2,5-XYLIDINE
HETNAM     XYD 2,5-DIMETHYLANILINE
FORMUL      XYD    C8 H11 N1

RESIDUE   XYF     19
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C4   C2   H3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   F5   O5   H5
CONECT      F5     1 C5
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   C2   O1   H1
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      O1     1 C1
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    XYF             19
HETNAM     XYF 5(R)-5-FLUORO-BETA-D-XYLOPYRANOSYL-ENZYME INTERMEDIATE
FORMUL      XYF    C5 H8 F1 O5 1-

RESIDUE   XYG     34
CONECT      N      2 CA1  HN2
CONECT      CB1    4 CA1 HB11 HB12 HB13
CONECT      CA1    3 N    CB1  C1
CONECT      C1     3 CA1  N2   N3
CONECT      N2     2 C1   CA2
CONECT      OH     2 CZ   HOH
CONECT      CD2    3 CE2  CG2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG2  HD1
CONECT      CG2    3 CD2  CD1  CB2
CONECT      CB2    3 CG2  CA2  HB2
CONECT      CA2    3 N2   CB2  C2
CONECT      C2     3 CA2  O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C1   C2   CA3
CONECT      CA3    4 N3   C   HA31 HA32
CONECT      C      3 CA3  O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT     HA31    1 CA3
CONECT     HA32    1 CA3
CONECT      HN2    1 N
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT     HB13    1 CB1
CONECT      HB2    1 CB2
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HOH    1 OH
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    XYG             34
HETSYN     XYG CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
HETNAM     XYG [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-
HETNAM   2 XYG OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
FORMUL      XYG    C14 H13 N3 O4

RESIDUE   XYH     21
CONECT      O1B    1 C1
CONECT      O1A    1 C1
CONECT      C1     3 O1B  O1A  C2
CONECT      C2     4 C1   OH2  C3   H21
CONECT      OH2    2 C2   HO2
CONECT      C3     4 C2   OH3  C4   H31
CONECT      OH3    2 C3   HO3
CONECT      C4     4 C3   OH4  C5   H41
CONECT      OH4    2 C4   HO4
CONECT      C5     3 C4   OH5  N6
CONECT      OH5    1 C5
CONECT      N6     3 C5   OH6  HN6
CONECT      OH6    2 N6   HO6
CONECT      H21    1 C2
CONECT      HO2    1 OH2
CONECT      H31    1 C3
CONECT      HO3    1 OH3
CONECT      H41    1 C4
CONECT      HO4    1 OH4
CONECT      HN6    1 N6
CONECT      HO6    1 OH6
END   
HET    XYH             21
HETNAM     XYH XYLAROHYDROXAMATE
FORMUL      XYH    C5 H8 N1 O7 1-

RESIDUE   XYL     22
CONECT      C1     4 C2   O1   H11  H12
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C5   HO5
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
END   
HET    XYL             22
HETNAM     XYL D-XYLITOL
FORMUL      XYL    C5 H12 O5

RESIDUE   XYM     17
CONECT      OAA    2 CAI HOAA
CONECT      OAB    1 CAJ
CONECT      OAC    1 CAI
CONECT      OAD    2 CAJ HOAD
CONECT      OAE    2 CAK HOAE
CONECT      CAF    3 SAH  CAK  HAF
CONECT      CAG    4 SAH  CAI  HAG HAGA
CONECT      SAH    2 CAF  CAG
CONECT      CAI    3 OAA  OAC  CAG
CONECT      CAJ    3 OAB  OAD  CAK
CONECT      CAK    3 OAE  CAF  CAJ
CONECT     HOAA    1 OAA
CONECT     HOAD    1 OAD
CONECT     HOAE    1 OAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
END   
HET    XYM             17
HETSYN     XYM (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid
HETNAM     XYM (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic 
HETNAM   2 XYM acid
FORMUL      XYM    C5 H6 O5 S1

RESIDUE   XYN     17
CONECT      OBA    1 CBI
CONECT      OBB    1 CBJ
CONECT      OBC    1 CBK
CONECT      OBD    2 CBI HOBD
CONECT      OBE    2 CBJ HOBE
CONECT      CBF    4 SBH  CBI  HBF HBFA
CONECT      CBG    4 SBH  CBK  HBG HBGA
CONECT      SBH    2 CBF  CBG
CONECT      CBI    3 OBA  OBD  CBF
CONECT      CBJ    3 OBB  OBE  CBK
CONECT      CBK    3 OBC  CBG  CBJ
CONECT     HOBD    1 OBD
CONECT     HOBE    1 OBE
CONECT      HBF    1 CBF
CONECT     HBFA    1 CBF
CONECT      HBG    1 CBG
CONECT     HBGA    1 CBG
END   
HET    XYN             17
HETSYN     XYN 3-(carboxymethylthio)-2-oxopropanoic acid
HETNAM     XYN 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid
FORMUL      XYN    C5 H6 O5 S1

RESIDUE   XYP     20
CONECT      O4A    2 C1B HO4A
CONECT      C1B    4 O4A  C2B  O5B  H1B
CONECT      C2B    4 C1B  C3B  O2B  H2B
CONECT      C3B    4 C2B  C4B  O3B  H3B
CONECT      C4B    4 C3B  C5B  O4B  H4B
CONECT      C5B    4 C4B  O5B H5B1 H5B2
CONECT      O2B    2 C2B HO2B
CONECT      O3B    2 C3B HO3B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT     HO4A    1 O4A
CONECT      H1B    1 C1B
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H4B    1 C4B
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     HO2B    1 O2B
CONECT     HO3B    1 O3B
CONECT     HO4B    1 O4B
END   
HET    XYP             20
HETNAM     XYP BETA-D-XYLOPYRANOSE
FORMUL      XYP    C5 H10 O5

RESIDUE   XYQ     64
CONECT      O5     1 CH
CONECT      CH     3 O5   CH3  OH
CONECT      CH3    4 CH  HH31 HH32 HH33
CONECT      OH     2 CH   C1N
CONECT      C1N    4 OH   C2N  O4N  H1N
CONECT      C2N    4 C1N  C3N  O2N  H2N
CONECT      C3N    4 C2N  O3N  C4N  H3N
CONECT      O3N    2 C3N HO3N
CONECT      O2N    2 C2N HO2N
CONECT      O4N    2 C1N  C4N
CONECT      C4N    4 C3N  O4N  C5N  H4N
CONECT      C5N    4 C4N  O5N H5N1 H5N2
CONECT      O5N    2 C5N  PN
CONECT      PN     4 O5N  ON2  ON1  ON3
CONECT      ON2    2 PN  HON2
CONECT      ON1    1 PN
CONECT      ON3    2 PN   PA
CONECT      PA     4 ON3  OA2  O5A  OA1
CONECT      OA2    2 PA  HOA2
CONECT      O5A    2 PA   C5A
CONECT      C5A    4 O5A  C4A H5A1 H5A2
CONECT      C4A    4 C5A  O4A  C3A  H4A
CONECT      O4A    2 C4A  C1A
CONECT      C1A    4 O4A  N9   C2A  H1A
CONECT      N9     3 C1A  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      C2A    4 C1A  C3A  O2A  H2A
CONECT      C3A    4 C4A  C2A  O3A  H3A
CONECT      O3A    2 C3A HO3A
CONECT      O2A    2 C2A HO2A
CONECT      OA1    1 PA
CONECT     HH31    1 CH3
CONECT     HH32    1 CH3
CONECT     HH33    1 CH3
CONECT      H1N    1 C1N
CONECT      H2N    1 C2N
CONECT      H3N    1 C3N
CONECT     HO3N    1 O3N
CONECT     HO2N    1 O2N
CONECT      H4N    1 C4N
CONECT     H5N1    1 C5N
CONECT     H5N2    1 C5N
xxCONECT     HON2    1 ON2
xxCONECT     HOA2    1 OA2
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT      H4A    1 C4A
CONECT      H1A    1 C1A
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H2A    1 C2A
CONECT      H3A    1 C3A
CONECT     HO3A    1 O3A
CONECT     HO2A    1 O2A
END   
HET    XYQ             64
HETSYN     XYQ ACETYL-RIBOSYL-ADP
HETNAM     XYQ (2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO
HETNAM   2 XYQ -9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHO
HETNAM   3 XYQ XY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METH
HETNAM   4 XYQ YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE
FORMUL      XYQ    C17 H25 N5 O15 P2

RESIDUE   XYS     20
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   O5   H51  H52
CONECT      O1     2 C1   HO1
CONECT      O2     2 C2   HO2
CONECT      O3     2 C3   HO3
CONECT      O4     2 C4   HO4
CONECT      O5     2 C1   C5
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
END   
HET    XYS             20
HETNAM     XYS XYLOPYRANOSE
FORMUL      XYS    C5 H10 O5

RESIDUE   XYZ     20
CONECT      C4     4 O    C3   C5   H4
CONECT      O      2 C4   C1
CONECT      C1     4 O    C2   O1   H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C4   C2   O3   H3
CONECT      O3     2 C3   HO3
CONECT      C5     4 C4   O5   H51  H52
CONECT      O5     2 C5   H5
CONECT      O1     2 C1   HO1
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H5     1 O5
CONECT      HO1    1 O1
END   
HET    XYZ             20
HETNAM     XYZ BETA-D-XYLOFURANOSE
FORMUL      XYZ    C5 H10 O5

RESIDUE   XZ2     43
CONECT      CL     1 CAU
CONECT      CAA    4 NAY  HAA HAAA HAAB
CONECT      CAB    4 NAY  HAB HABA HABB
CONECT      OAC    1 CAP
CONECT      OAD    1 SBA
CONECT      OAE    1 SBA
CONECT      OAF    2 CAQ HOAF
CONECT      OAG    2 CAS HOAG
CONECT      FAH    1 CAR
CONECT      CAJ    3 CAK  CAR  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAL    3 CAQ  CAW  HAL
CONECT      CAM    3 CAT  CAU  HAM
CONECT      CAN    4 CAT  NAZ  HAN HANA
CONECT      CAO    4 CAV  NAZ  HAO HAOA
CONECT      CAP    3 OAC  CAX  NAZ
CONECT      CAQ    3 OAF  CAL  CAS
CONECT      CAR    3 FAH  CAJ  CAU
CONECT      CAS    3 OAG  CAQ  CAX
CONECT      CAT    3 CAK  CAM  CAN
CONECT      CAU    3 CL   CAM  CAR
CONECT      CAV    3 CAO  CAW  CAX
CONECT      CAW    3 CAL  CAV  SBA
CONECT      CAX    3 CAP  CAS  CAV
CONECT      NAY    3 CAA  CAB  SBA
CONECT      NAZ    3 CAN  CAO  CAP
CONECT      SBA    4 OAD  OAE  CAW  NAY
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
END   
HET    XZ2             43
HETNAM     XZ2 2-(3-chloro-4-fluorobenzyl)-6,7-dihydroxy-N,N-dimethyl-
HETNAM   2 XZ2 1-oxo-2,3-dihydro-1H-isoindole-4-sulfonamide
FORMUL      XZ2    C17 H16 Cl1 F1 N2 O5 S1

RESIDUE   XZN     65
CONECT      CAA    4 OAV HAA1 HAA2 HAA3
CONECT      O02    2 CAX  C01
CONECT      CAC    4 CAM  NBH HAC1 HAC2
CONECT      NAD    1 CAG
CONECT      CL1    1 CAY
CONECT      CL2    1 CAI
CONECT      CAG    2 NAD  CBA
CONECT      CAH    3 NAT  CBA  HAH
CONECT      CAK    3 CBD  CBF  HAK
CONECT      CAL    3 CBC  CBG  HAL
CONECT      CAM    4 CAC  CAN HAM1 HAM2
CONECT      CAN    4 CAM  OAW HAN1 HAN2
CONECT      CAO    4 NBI HAO1 HAO2 HAO3
CONECT      CAQ    4 CAS  NBH HAQ1 HAQ2
CONECT      CAP    4 CAR  NBH HAP1 HAP2
CONECT      CAS    4 CAQ  NBI HAS1 HAS2
CONECT      CAR    4 CAP  NBI HAR1 HAR2
CONECT      NAT    2 CAH  CBF
CONECT      NAU    3 CBB  CBE  HAU
CONECT      OAV    2 CAA  CBC
CONECT      OAW    2 CAN  CBD
CONECT      CAX    3 O02  CAY  CAI
CONECT      CAY    3 CL1  CAX  CAJ
CONECT      CAZ    3 CBB  CAI  HAZ
CONECT      CBA    3 CAG  CAH  CBE
CONECT      CBB    3 NAU  CAZ  CAJ
CONECT      CBC    3 CAL  OAV  CBD
CONECT      CBD    3 CAK  OAW  CBC
CONECT      CBE    3 NAU  CBA  CBG
CONECT      CBF    3 CAK  NAT  CBG
CONECT      CBG    3 CAL  CBE  CBF
CONECT      NBH    3 CAC  CAQ  CAP
CONECT      CAJ    3 CAY  CBB  HAJ
CONECT      NBI    3 CAO  CAS  CAR
CONECT      C01    4 O02 H011 H012 H013
CONECT      CAI    3 CL2  CAX  CAZ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 NAU
CONECT      HAJ    1 CAJ
CONECT      HAZ    1 CAZ
END   
HET    XZN             65
HETSYN     XZN BOSUTINIB ISOFORM 1
HETNAM     XZN 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-
HETNAM   2 XZN (4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRIL
HETNAM   3 XZN E
FORMUL      XZN    C26 H29 Cl2 N5 O3

RESIDUE   XZZ     21
CONECT      C5     3 C6   C4A  H5
CONECT      CL     1 C6
CONECT      C6     3 C5   CL   C7
CONECT      C7     3 C6   C8   O7
CONECT      C2     3 C3   O2   O1
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CM4  C4A
CONECT      O2     1 C2
CONECT      O1     2 C2   C8A
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4A    3 C5   C4   C8A
CONECT      C8A    3 O1   C4A  C8
CONECT      C8     3 C7   C8A  H8
CONECT      O7     2 C7   H7
CONECT      H5     1 C5
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H7     1 O7
END   
HET    XZZ             21
HETNAM     XZZ 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
FORMUL      XZZ    C10 H7 Cl1 O3

RESIDUE     Y     53
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   CA   H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      CA     4 N6   CB   CJ   HA
CONECT      CB     4 CA   OB   HB1  HB2
CONECT      OB     2 CB   HB
CONECT      CJ     3 CA   CO   CO'
CONECT      CO     3 CJ   CM   HO
CONECT      CO'    3 CJ   CM'  HO'
CONECT      CM     3 CO   CP   HM
CONECT      CM'    3 CO'  CP   HM'
CONECT      CP     3 CM   CM'  HP
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H6     1 N6
CONECT      H2     1 C2
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HB     1 OB
CONECT      HO     1 CO
CONECT      HO'    1 CO'
CONECT      HM     1 CM
CONECT      HM'    1 CM'
CONECT      HP     1 CP
END   
HET    Y               53
HETNAM     Y   2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE
FORMUL      Y      C18 H22 N5 O7 P1

RESIDUE   Y00     45
CONECT      O3     2 C16  H3
CONECT      C16    3 O3   C15  C17
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C15  C13  H14
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C13  H18
CONECT      C13    3 C14  C18  C12
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  C9  H111 H112
CONECT      C9     4 C11  C10  N1   H9
CONECT      C10    4 C9  H101 H102 H103
CONECT      N1     3 C9   C8   H1
CONECT      C8     4 N1   C1  H81C H82C
CONECT      C1     4 C8   C2  H11C H12C
CONECT      C2     3 C1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   O1   C5
CONECT      O1     2 C6   HB
CONECT      C5     3 C6   O2   C4
CONECT      O2     2 C5   H2
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   HA
CONECT      H3     1 O3
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H9     1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H1     1 N1
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT      H7     1 C7
CONECT      HA     1 C3
CONECT      HB     1 O1
CONECT      H2     1 O2
CONECT      H4     1 C4
END   
HET    Y00             45
HETNAM     Y00 DOBUTAMINE
FORMUL      Y00    C18 H23 N1 O3

RESIDUE   Y01     85
CONECT      CAA    4 CBA HAA1 HAA2 HAA3
CONECT      CBA    4 CAA  CAB  CAN  HBA
CONECT      CAB    4 CBA HAB1 HAB2 HAB3
CONECT      CAN    4 CBA  CAJ HAN1 HAN2
CONECT      CAJ    4 CAN  CAO HAJ1 HAJ2
CONECT      CAO    4 CAJ  CBB HAO1 HAO2
CONECT      CBB    4 CAO  CAC  CBE  HBB
CONECT      CAC    4 CBB HAC1 HAC2 HAC3
CONECT      CBE    4 CBB  CAP  CBI  HBE
CONECT      CAP    4 CBE  CAQ HAP1 HAP2
CONECT      CAQ    4 CAP  CBG HAQ1 HAQ2
CONECT      CBG    4 CAQ  CBI  CBD  HBG
CONECT      CBI    4 CBE  CBG  CAE  CAU
CONECT      CAE    4 CBI HAE1 HAE2 HAE3
CONECT      CAU    4 CBI  CAS HAU1 HAU2
CONECT      CAS    4 CAU  CBF HAS1 HAS2
CONECT      CBF    4 CAS  CBD  CBH  HBF
CONECT      CBD    4 CBG  CBF  CAK  HBD
CONECT      CAK    4 CBD  CAI HAK1 HAK2
CONECT      CAI    3 CAK  CAZ  HAI
CONECT      CAZ    3 CAI  CAV  CBH
CONECT      CAV    4 CAZ  CBC HAV1 HAV2
CONECT      CBH    4 CBF  CAZ  CAD  CAT
CONECT      CAD    4 CBH HAD1 HAD2 HAD3
CONECT      CAT    4 CBH  CAR HAT1 HAT2
CONECT      CAR    4 CAT  CBC HAR1 HAR2
CONECT      CBC    4 CAV  CAR  OAW  HBC
CONECT      OAW    2 CBC  CAY
CONECT      CAY    3 OAW  OAG  CAM
CONECT      OAG    1 CAY
CONECT      CAM    4 CAY  CAL HAM1 HAM2
CONECT      CAL    4 CAM  CAX HAL1 HAL2
CONECT      CAX    3 CAL  OAH  OAF
CONECT      OAH    2 CAX  HAH
CONECT      OAF    1 CAX
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBA    1 CBA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HBB    1 CBB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HBE    1 CBE
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HBG    1 CBG
CONECT      HBD    1 CBD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HBF    1 CBF
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAI    1 CAI
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT      HBC    1 CBC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAH    1 OAH
END   
HET    Y01             85
HETNAM     Y01 CHOLESTEROL HEMISUCCINATE
FORMUL      Y01    C31 H50 O4

RESIDUE   Y02     67
CONECT      N      3 C11  C19  HN
CONECT      O1     2 C04  HO1
CONECT      O2     2 C06  HO2
CONECT      O3     2 C05  HO3
CONECT      O4     1 C11
CONECT      O5     2 C07  C21
CONECT      O6     2 C20  C22
CONECT      C01    4 C02  C08  C09  C10
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    4 O1   C03  C05  H04
CONECT      C05    4 O3   C04  C06  H05
CONECT      C06    4 O2   C05  C07  H06
CONECT      C07    4 O5   C06  C11  H07
CONECT      C08    4 C01  H08 H08A H08B
CONECT      C09    4 C01  H09 H09A H09B
CONECT      C10    4 C01  H10 H10A H10B
CONECT      C11    3 N    O4   C07
CONECT      C19    4 N    C20  H19 H19A
CONECT      C20    4 O6   C19  H20 H20A
CONECT      C21    4 O5   H21 H21A H21B
CONECT      C22    3 O6   C23  C27
CONECT      C23    3 C22  C24  C28
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C29
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C22  C26  C30
CONECT      C28    4 C23  H28 H28A H28B
CONECT      C29    4 C25  H29 H29A H29B
CONECT      C30    4 C27  H30 H30A H30B
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT     H29B    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
END   
HET    Y02             67
HETNAM     Y02 (2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethy
HETNAM   2 Y02 l-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
FORMUL      Y02    C23 H37 N1 O6

RESIDUE   Y03     35
CONECT      OAS    2 PAR  H1
CONECT      PAR    4 OAS  OAU  OAT  CAM
CONECT      OAU    1 PAR
CONECT      OAT    2 PAR  H2
CONECT      CAM    3 PAR  CAN  CAL
CONECT      CAN    3 CAM  CAO  H3
CONECT      CAO    3 CAN  CAP  H4
CONECT      CAP    3 CAO  CAQ  H5
CONECT      CAQ    3 CAP  CAL  H6
CONECT      CAL    3 CAM  CAQ  OAK
CONECT      OAK    2 CAL  CAA
CONECT      CAA    4 OAK  CAB  H7   H8
CONECT      CAB    3 CAA  OAD  NAC
CONECT      OAD    1 CAB
CONECT      NAC    3 CAB  CAE  H9
CONECT      CAE    3 NAC  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAF  CL1  CAH
CONECT      CL1    1 CAG
CONECT      CAH    3 CAG  CAI  H11
CONECT      CAI    3 CAH  CL2  CAJ
CONECT      CL2    1 CAI
CONECT      CAJ    3 CAE  CAI  H12
CONECT      H1     1 OAS
CONECT      H2     1 OAT
CONECT      H3     1 CAN
CONECT      H4     1 CAO
CONECT      H5     1 CAP
CONECT      H6     1 CAQ
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAC
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAJ
END   
HET    Y03             35
HETNAM     Y03 (2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph
HETNAM   2 Y03 osphonic acid
FORMUL      Y03    C14 H12 Cl2 N1 O5 P1

RESIDUE   Y04     35
CONECT      OAC    1 PAV
CONECT      PAV    4 OAC  OAD  OAB  CAU
CONECT      OAD    2 PAV  H1
CONECT      OAB    2 PAV  H2
CONECT      CAU    3 PAV  CAM  CAT
CONECT      CAM    3 CAU  CAI  H3
CONECT      CAI    3 CAM  CAH  H4
CONECT      CAH    3 CAI  CAL  H5
CONECT      CAL    3 CAH  CAT  H6
CONECT      CAT    3 CAU  CAL  OAP
CONECT      OAP    2 CAT  CAN
CONECT      CAN    4 OAP  CAQ  H7   H8
CONECT      CAQ    3 CAN  OAA  NAO
CONECT      OAA    1 CAQ
CONECT      NAO    3 CAQ  CAS  H9
CONECT      CAS    3 NAO  CAR  CAK
CONECT      CAR    3 CAS  CL1  CAJ
CONECT      CL1    1 CAR
CONECT      CAJ    3 CAR  CAF  H10
CONECT      CAF    3 CAJ  CAG  H11
CONECT      CAG    3 CAF  CAK  H12
CONECT      CAK    3 CAS  CAG  H13
CONECT      H1     1 OAD
CONECT      H2     1 OAB
CONECT      H3     1 CAM
CONECT      H4     1 CAI
CONECT      H5     1 CAH
CONECT      H6     1 CAL
CONECT      H7     1 CAN
CONECT      H8     1 CAN
CONECT      H9     1 NAO
CONECT      H10    1 CAJ
CONECT      H11    1 CAF
CONECT      H12    1 CAG
CONECT      H13    1 CAK
END   
HET    Y04             35
HETNAM     Y04 (2-{2-[(2-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph
HETNAM   2 Y04 onic acid
FORMUL      Y04    C14 H13 Cl1 N1 O5 P1

RESIDUE   Y06     35
CONECT      OAS    2 PAR  H1
CONECT      PAR    4 OAS  OAU  OAT  CAM
CONECT      OAU    1 PAR
CONECT      OAT    2 PAR  H2
CONECT      CAM    3 PAR  CAN  CAL
CONECT      CAN    3 CAM  CAO  H3
CONECT      CAO    3 CAN  CAP  H4
CONECT      CAP    3 CAO  CAQ  H5
CONECT      CAQ    3 CAP  CAL  H6
CONECT      CAL    3 CAM  CAQ  OAK
CONECT      OAK    2 CAL  CAA
CONECT      CAA    4 OAK  CAB  H7   H8
CONECT      CAB    3 CAA  OAD  NAC
CONECT      OAD    1 CAB
CONECT      NAC    3 CAB  CAE  H9
CONECT      CAE    3 NAC  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAG    3 CAF  CL1  CAH
CONECT      CL1    1 CAG
CONECT      CAH    3 CAG  CAI  H11
CONECT      CAI    3 CAH  CAJ  H12
CONECT      CAJ    3 CAE  CAI  H13
CONECT      H1     1 OAS
CONECT      H2     1 OAT
CONECT      H3     1 CAN
CONECT      H4     1 CAO
CONECT      H5     1 CAP
CONECT      H6     1 CAQ
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 NAC
CONECT      H10    1 CAF
CONECT      H11    1 CAH
CONECT      H12    1 CAI
CONECT      H13    1 CAJ
END   
HET    Y06             35
HETNAM     Y06 (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosph
HETNAM   2 Y06 onic acid
FORMUL      Y06    C14 H13 Cl1 N1 O5 P1

RESIDUE   Y07     38
CONECT      OAI    1 PAG
CONECT      PAG    4 OAI  OAJ  OAH  CAC
CONECT      OAJ    2 PAG  H1
CONECT      OAH    2 PAG  H2
CONECT      CAC    3 PAG  CAD  CAB
CONECT      CAD    3 CAC  CAE  H3
CONECT      CAE    3 CAD  CAF  H4
CONECT      CAF    3 CAE  CAA  H5
CONECT      CAA    3 CAF  CAB  H6
CONECT      CAB    3 CAC  CAA  OAK
CONECT      OAK    2 CAB  CAL
CONECT      CAL    4 OAK  CAM  H7   H8
CONECT      CAM    3 CAL  OAO  NAN
CONECT      OAO    1 CAM
CONECT      NAN    3 CAM  CAP  H9
CONECT      CAP    3 NAN  CAU  CAT
CONECT      CAU    3 CAP  CAQ  H10
CONECT      CAQ    3 CAU  CAW  CAR
CONECT      CAW    4 CAQ  FAY  FAZ  FAX
CONECT      FAY    1 CAW
CONECT      FAZ    1 CAW
CONECT      FAX    1 CAW
CONECT      CAR    3 CAQ  CAS  H11
CONECT      CAS    3 CAR  CAT  H12
CONECT      CAT    3 CAP  CAS  CL1
CONECT      CL1    1 CAT
CONECT      H1     1 OAJ
CONECT      H2     1 OAH
CONECT      H3     1 CAD
CONECT      H4     1 CAE
CONECT      H5     1 CAF
CONECT      H6     1 CAA
CONECT      H7     1 CAL
CONECT      H8     1 CAL
CONECT      H9     1 NAN
CONECT      H10    1 CAU
CONECT      H11    1 CAR
CONECT      H12    1 CAS
END   
HET    Y07             38
HETNAM     Y07 [2-(2-{[2-chloro-5-(trifluoromethyl)phenyl]amino}-2-oxo
HETNAM   2 Y07 ethoxy)phenyl]phosphonic acid
FORMUL      Y07    C15 H12 Cl1 F3 N1 O5 P1

RESIDUE   Y08     68
CONECT      N1     3 C11  C12  HN1
CONECT      O1     2 C04  HO1
CONECT      N2     3 C16  C17  C18
CONECT      O2     2 C06  HO2
CONECT      O3     2 C05  HO3
CONECT      O4     1 C11
CONECT      O5     1 C18
CONECT      O6     2 C07  C22
CONECT      C01    4 C02  C08  C09  C10
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    4 O1   C03  C05  H04
CONECT      C05    4 O3   C04  C06  H05
CONECT      C06    4 O2   C05  C07  H06
CONECT      C07    4 O6   C06  C11  H07
CONECT      C08    4 C01  H08 H08A H08B
CONECT      C09    4 C01  H09 H09A H09B
CONECT      C10    4 C01  H10 H10A H10B
CONECT      C11    3 N1   O4   C07
CONECT      C12    4 N1   C13  H12 H12A
CONECT      C13    4 C12  C14  C17  H13
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 N2   C15  H16 H16A
CONECT      C17    4 N2   C13  H17 H17A
CONECT      C18    3 N2   O5   C19
CONECT      C19    4 C18  C20  C21  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C19  C20  H21 H21A
CONECT      C22    4 O6   H22 H22A H22B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    Y08             68
HETNAM     Y08 (E,2R,3R,4S,5R)-N-[[(3S)-1-cyclopropylcarbonylpiperidin
HETNAM   2 Y08 -3-yl]methyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidany
HETNAM   3 Y08 l)non-6-enamide
FORMUL      Y08    C22 H38 N2 O6

RESIDUE   Y09     39
CONECT      OAS    2 PAR  H1
CONECT      PAR    4 OAS  OAU  OAT  CAM
CONECT      OAU    2 PAR  H2
CONECT      OAT    1 PAR
CONECT      CAM    3 PAR  CAN  CAL
CONECT      CAN    3 CAM  CAO  H4
CONECT      CAO    3 CAN  CAP  H5
CONECT      CAP    3 CAO  CAQ  H6
CONECT      CAQ    3 CAP  CAL  H7
CONECT      CAL    3 CAM  CAQ  OAK
CONECT      OAK    2 CAL  CAA
CONECT      CAA    4 OAK  CAB  H8   H9
CONECT      CAB    3 CAA  OAD  NAC
CONECT      OAD    1 CAB
CONECT      NAC    3 CAB  CAE  H3
CONECT      CAE    3 NAC  CAF  CAJ
CONECT      CAF    3 CAE  CAG  H10
CONECT      CAJ    3 CAE  CAI  H11
CONECT      CAI    3 CAJ  CAH  H12
CONECT      CAH    3 CAI  CAG  H13
CONECT      CAG    3 CAF  CAH  OAV
CONECT      OAV    2 CAG  CAW
CONECT      CAW    4 OAV  H14  H15  H16
CONECT      H1     1 OAS
CONECT      H2     1 OAU
CONECT      H4     1 CAN
CONECT      H5     1 CAO
CONECT      H6     1 CAP
CONECT      H7     1 CAQ
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAF
CONECT      H11    1 CAJ
CONECT      H12    1 CAI
CONECT      H13    1 CAH
CONECT      H14    1 CAW
CONECT      H15    1 CAW
CONECT      H16    1 CAW
CONECT      H3     1 NAC
END   
HET    Y09             39
HETNAM     Y09 (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosp
HETNAM   2 Y09 honic acid
FORMUL      Y09    C15 H16 N1 O6 P1

RESIDUE   Y0X     88
CONECT      S      4 O1   O2   O4   CAX
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      O4     2 S    HO4
CONECT      CAA    4 OBG  HAA HAAA HAAB
CONECT      CAB    4 OBH  HAB HABA HABB
CONECT      NAC    3 CBI HNAC HNAA
CONECT      NAD    3 CBJ HNAD HNAB
CONECT      OAE    1 SCB
CONECT      OAF    1 SCB
CONECT      OAG    1 SCC
CONECT      OAH    1 SCC
CONECT      OAI    1 SCD
CONECT      OAJ    1 SCD
CONECT      OAK    2 CBM HOAK
CONECT      OAL    2 CBN HOAL
CONECT      OAM    2 SCB HOAM
CONECT      OAN    2 SCC HOAN
CONECT      OAO    2 SCD HOAO
CONECT      CAP    3 CAR  CBK  HAP
CONECT      CAQ    3 CAS  CBL  HAQ
CONECT      CAR    3 CAP  OBG  CBQ
CONECT      CAS    3 CAQ  CBR  HAS
CONECT      CAT    3 CAW  CBO  HAT
CONECT      CAU    3 CAY  CBP  HAU
CONECT      CAV    3 CAX  CBU  HAV
CONECT      CAW    3 CAT  CBX  HAW
CONECT      CAX    3 S    CAV  CBX
CONECT      CAY    3 CAU  CBY  HAY
CONECT      CAZ    3 CBK  CBS  HAZ
CONECT      CBA    3 CBL  CBT  HBA
CONECT      CBB    3 CBV  CBW  HBB
CONECT      NBC    2 NBE  CBO
CONECT      NBD    2 NBF  CBP
CONECT      NBE    2 NBC  CBQ
CONECT      NBF    2 NBD  CBR
CONECT      OBG    2 CAA  CAR
CONECT      OBH    2 CAB  CBT
CONECT      CBI    3 NAC  CBU  CBZ
CONECT      CBJ    3 NAD  CBV  CCA
CONECT      CBK    3 CAP  CAZ  CBL
CONECT      CBL    3 CAQ  CBA  CBK
CONECT      CBM    3 OAK  CBO  CBZ
CONECT      CBN    3 OAL  CBP  CCA
CONECT      CBO    3 CAT  NBC  CBM
CONECT      CBP    3 CAU  NBD  CBN
CONECT      CBQ    3 CAR  NBE  CBS
CONECT      CBR    3 CAS  NBF  CBT
CONECT      CBS    3 CAZ  CBQ  HBS
CONECT      CBT    3 CBA  OBH  CBR
CONECT      CBU    3 CAV  CBI  SCB
CONECT      CBV    3 CBB  CBJ  SCD
CONECT      CBW    3 CBB  CBY  SCC
CONECT      CBX    3 CAW  CAX  CBZ
CONECT      CBY    3 CAY  CBW  CCA
CONECT      CBZ    3 CBI  CBM  CBX
CONECT      CCA    3 CBJ  CBN  CBY
CONECT      SCB    4 OAE  OAF  OAM  CBU
CONECT      SCC    4 OAG  OAH  OAN  CBW
CONECT      SCD    4 OAI  OAJ  OAO  CBV
CONECT      HO4    1 O4
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HNAC    1 NAC
CONECT     HNAA    1 NAC
CONECT     HNAD    1 NAD
CONECT     HNAB    1 NAD
CONECT     HOAK    1 OAK
CONECT     HOAL    1 OAL
CONECT     HOAM    1 OAM
CONECT     HOAN    1 OAN
CONECT     HOAO    1 OAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBB    1 CBB
CONECT      HBS    1 CBS
END   
HET    Y0X             88
HETNAM     Y0X 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,
HETNAM   2 Y0X 1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic 
HETNAM   3 Y0X acid)
FORMUL      Y0X    C34 H28 N6 O16 S4

RESIDUE    Y1      1
END   
HET    Y1               1
HETNAM     Y1  YTTRIUM ION
FORMUL      Y1     Y1 2+

RESIDUE   Y10     58
CONECT      N      3 C11  C12  HN
CONECT      O1     2 C04  HO1
CONECT      O2     2 C06  HO2
CONECT      O3     2 C05  HO3
CONECT      O4     1 C11
CONECT      O5     2 C07  C21
CONECT      C01    4 C02  C08  C09  C10
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    4 O1   C03  C05  H04
CONECT      C05    4 O3   C04  C06  H05
CONECT      C06    4 O2   C05  C07  H06
CONECT      C07    4 O5   C06  C11  H07
CONECT      C08    4 C01  H08 H08A H08B
CONECT      C09    4 C01  H09 H09A H09B
CONECT      C10    4 C01  H10 H10A H10B
CONECT      C11    3 N    O4   C07
CONECT      C12    4 N    C13  C16  H12
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    3 C13  C15  C17
CONECT      C15    3 C14  C16  C20
CONECT      C16    4 C12  C15  H16 H16A
CONECT      C17    3 C14  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      C21    4 O5   H21 H21A H21B
CONECT      HN     1 N
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    Y10             58
HETNAM     Y10 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy
HETNAM   2 Y10 -8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
FORMUL      Y10    C21 H31 N1 O5

RESIDUE   Y11     64
CONECT      C01    3 O06  N08  N09
CONECT      C02    4 C03  N08 H021 H022
CONECT      C03    4 C02  O07 H031 H032
CONECT      C04    4 C05  O07 H041 H042
CONECT      C05    4 C04  N08 H051 H052
CONECT      O06    1 C01
CONECT      O07    2 C03  C04
CONECT      N08    3 C01  C02  C05
CONECT      N09    3 C01  C10 HN09
CONECT      C10    4 N09  C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C18    3 C10  O19  N20
CONECT      O19    1 C18
CONECT      N20    3 C18  C29 HN20
CONECT      C21    4 C22  C29 H211 H212
CONECT      C22    4 C21  N25 H221 H222
CONECT      C23    4 C24  N25 H231 H232
CONECT      C24    4 C23  C29 H241 H242
CONECT      N25    3 C22  C23  C26
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    2 N28  C29
CONECT      N28    1 C27
CONECT      C29    4 N20  C21  C24  C27
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     HN20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
END   
HET    Y11             64
HETNAM     Y11 N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cy
HETNAM   2 Y11 clohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
FORMUL      Y11    C21 H35 N5 O3

RESIDUE   Y12     48
CONECT      C2     3 C3   C1   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C7   C6
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   O27  C11
CONECT      O27    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  O23  C16
CONECT      O23    2 C17  C24
CONECT      C24    3 O23  O26  C25
CONECT      O26    1 C24
CONECT      C25    4 C24 H251 H252 H253
CONECT      C16    3 C17  O19  C15
CONECT      O19    2 C16  C20
CONECT      C20    3 O19  O22  C21
CONECT      O22    1 C20
CONECT      C21    4 C20 H211 H212 H213
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   H1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H15    1 C15
CONECT      H14    1 C14
CONECT      H6     1 C6
CONECT      H1     1 C1
END   
HET    Y12             48
HETNAM     Y12 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1
HETNAM   2 Y12 ,2-PHENYLENE DIACETATE
FORMUL      Y12    C21 H21 N1 O5

RESIDUE   Y13     39
CONECT      C2     3 O16  C1   C3
CONECT      O16    2 C2   H16
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C5     3 C6   C7   C4
CONECT      C7     4 C5   C8   H71  H72
CONECT      C8     4 C7   N9   H81  H82
CONECT      N9     3 C8   C10  HN9
CONECT      C10    3 N9   C11  O27
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  O19  C17
CONECT      O19    2 C16  H19
CONECT      C17    3 C16  O23  C18
CONECT      O23    2 C17  H23
CONECT      C18    3 C13  C17  H18
CONECT      O27    1 C10
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      H16    1 O16
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      HN9    1 N9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H19    1 O19
CONECT      H23    1 O23
CONECT      H18    1 C18
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    Y13             39
HETNAM     Y13 (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHY
HETNAM   2 Y13 L]ACRYLAMIDE
FORMUL      Y13    C17 H17 N1 O4

RESIDUE   Y14     71
CONECT      C01    3 O06  N08  N09
CONECT      C02    4 C03  N08 H021 H022
CONECT      C03    4 C02  O07 H031 H032
CONECT      C04    4 C05  O07 H041 H042
CONECT      C05    4 C04  N08 H051 H052
CONECT      O06    1 C01
CONECT      O07    2 C03  C04
CONECT      N08    3 C01  C02  C05
CONECT      N09    3 C01  C10 HN09
CONECT      C10    4 N09  C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C18    3 C10  O19  N23
CONECT      O19    1 C18
CONECT      C20    4 N24  C34 H201 H202
CONECT      C21    4 C22  C34 H211 H212
CONECT      C22    4 C21  N24 H221 H222
CONECT      N23    3 C18  C34 HN23
CONECT      N24    3 C20  C22  C25
CONECT      C25    4 N24  C26 H251 H252
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C26  C30  H31
CONECT      C32    2 N33  C34
CONECT      N33    1 C32
CONECT      C34    4 C20  C21  N23  C32
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     HN23    1 N23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    Y14             71
HETNAM     Y14 N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}
HETNAM   2 Y14 -1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxami
HETNAM   3 Y14 de
FORMUL      Y14    C26 H37 N5 O3

RESIDUE   Y15     69
CONECT      C01    3 O06  N08  N09
CONECT      C02    4 C03  N08 H021 H022
CONECT      C03    4 C02  O07 H031 H032
CONECT      C04    4 C05  O07 H041 H042
CONECT      C05    4 C04  N08 H051 H052
CONECT      O06    1 C01
CONECT      O07    2 C03  C04
CONECT      N08    3 C01  C02  C05
CONECT      N09    3 C01  C10 HN09
CONECT      C10    4 N09  C11  C18  H10
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13  C17  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      C18    3 C10  O19  N22
CONECT      O19    1 C18
CONECT      C20    4 O23  C33 H201 H202
CONECT      C21    4 C33 H211 H212 H213
CONECT      N22    3 C18  C33 HN22
CONECT      O23    2 C20  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    3 C24  C26  C30
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C25  C29  H30
CONECT      C31    2 N32  C33
CONECT      N32    1 C31
CONECT      C33    4 C20  C21  N22  C31
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     HN09    1 N09
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     HN22    1 N22
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
END   
HET    Y15             69
HETNAM     Y15 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]am
HETNAM   2 Y15 ino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carbo
HETNAM   3 Y15 xamide
FORMUL      Y15    C25 H36 N4 O4

RESIDUE   Y16     48
CONECT      N1     3 C11  C12  HN1
CONECT      O1     2 C04  HO1
CONECT      N2     3 C13  HN2 HN2A
CONECT      O2     2 C06  HO2
CONECT      O3     2 C05  HO3
CONECT      O4     1 C11
CONECT      O5     1 C13
CONECT      O6     2 C07  C14
CONECT      C01    4 C02  C08  C09  C10
CONECT      C02    3 C01  C03  H02
CONECT      C03    3 C02  C04  H03
CONECT      C04    4 O1   C03  C05  H04
CONECT      C05    4 O3   C04  C06  H05
CONECT      C06    4 O2   C05  C07  H06
CONECT      C07    4 O6   C06  C11  H07
CONECT      C08    4 C01  H08 H08A H08B
CONECT      C09    4 C01  H09 H09A H09B
CONECT      C10    4 C01  H10 H10A H10B
CONECT      C11    3 N1   O4   C07
CONECT      C12    4 N1   C13  H12 H12A
CONECT      C13    3 N2   O5   C12
CONECT      C14    4 O6   H14 H14A H14B
CONECT      HN1    1 N1
CONECT      HO1    1 O1
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      H02    1 C02
CONECT      H03    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT      H07    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     H08B    1 C08
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT     H09B    1 C09
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
END   
HET    Y16             48
HETNAM     Y16 (E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-me
HETNAM   2 Y16 thoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
FORMUL      Y16    C14 H26 N2 O6

RESIDUE   Y19     43
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C5   N7
CONECT      C5     4 C4   C6   N13  H5
CONECT      N13    3 C5   C14  H13
CONECT      C14    3 N13  C15  O23
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      O23    1 C14
CONECT      N7     3 C6   C8   H7
CONECT      C8     4 N7   C9  H8C1 H8C2
CONECT      C9     4 C8   O9   C10  H9
CONECT      O9     2 C9   HA
CONECT      C10    4 C9   O10  C11  H10
CONECT      O10    2 C10  HB
CONECT      C11    4 C10  O11  C12  H11
CONECT      O11    2 C11  HC
CONECT      C12    4 C11  O12 H121 H122
CONECT      O12    2 C12  H12
CONECT      H3     1 N3
CONECT      H5     1 C5
CONECT      H7     1 N7
CONECT      H13    1 N13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H8C1    1 C8
CONECT     H8C2    1 C8
CONECT      H9     1 C9
CONECT      HA     1 O9
CONECT      H10    1 C10
CONECT      HB     1 O10
CONECT      H11    1 C11
CONECT      HC     1 O11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H12    1 O12
END   
HET    Y19             43
HETNAM     Y19 1-deoxy-1-{[(5S)-2,6-dioxo-5-(propanoylamino)-1,2,5,6-t
HETNAM   2 Y19 etrahydropyrimidin-4-yl]amino}-D-ribitol
FORMUL      Y19    C12 H20 N4 O7

RESIDUE   Y27     39
CONECT      O23    1 C22
CONECT      C22    3 O23  C31  N21
CONECT      C31    4 C22  C36  C32  H31
CONECT      C36    4 C31  C35 H361 H362
CONECT      C35    4 C36  C34 H351 H352
CONECT      C34    4 C35  C33  C41  H34
CONECT      C33    4 C34  C32 H331 H332
CONECT      C32    4 C31  C33 H321 H322
CONECT      C41    4 C34  C42  N43  H41
CONECT      C42    4 C41 H421 H422 H423
CONECT      N43    3 C41 H431 H432
CONECT      N21    3 C22  C14  H21
CONECT      C14    3 N21  C15  C13
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  N11  H16
CONECT      N11    2 C16  C12
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      H31    1 C31
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H34    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H41    1 C41
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H423    1 C42
CONECT     H431    1 N43
CONECT     H432    1 N43
CONECT      H21    1 N21
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    Y27             39
HETNAM     Y27 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECAR
HETNAM   2 Y27 BOXAMIDE
FORMUL      Y27    C14 H21 N3 O1

RESIDUE   Y28     42
CONECT      CAD    3 CAF  CAB  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAG  HAH
CONECT      CAG    3 CAH  CAE  HAG
CONECT      CAE    3 CAG  CAB  HAE
CONECT      CAB    3 CAD  CAE  CAC
CONECT      CAC    4 CAB  OH  HAC1 HAC2
CONECT      OH     2 CAC  CZ
CONECT      CZ     3 OH   CE2  CE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CE1  CG   HD1
CONECT      CG     3 CD2  CD1  CB
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 CB   C    N    HA
CONECT      C      3 CA   OXT  O
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      N      3 CA   CAR  H
CONECT      CAR    3 N    OAW  CAS
CONECT      OAW    1 CAR
CONECT      CAS    3 CAR  OAY  OAX
CONECT      OAY    2 CAS  HAY
CONECT      OAX    1 CAS
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HE2    1 CE2
CONECT      HE1    1 CE1
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HA     1 CA
CONECT      H      1 N
CONECT      HXT    1 OXT
CONECT      HAY    1 OAY
END   
HET    Y28             42
HETSYN     Y28 (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)
HETSYN   2 Y28 propanoic acid
HETNAM     Y28 O-benzyl-N-(carboxycarbonyl)-D-tyrosine
FORMUL      Y28    C18 H17 N1 O6

RESIDUE   Y2B     57
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C3'  H08 H08A
CONECT      O09    2 C10  C4'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11  H29
CONECT      N12    3 C11  C13  H27
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  C15  C21  H14
CONECT      C15    4 C13  C14  H15 H15A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C14  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  F23  C24
CONECT      F23    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 C08  C2'  C4'  H3'
CONECT      C4'    4 O09  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H27    1 N12
CONECT      H11    1 C11
CONECT      H29    1 C11
END   
HET    Y2B             57
HETNAM     Y2B 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropy
HETNAM   2 Y2B l]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-
HETNAM   3 Y2B 2-amine
FORMUL      Y2B    C22 H29 F1 N4 O1

RESIDUE   Y2F     59
CONECT      N01    2 C02  C06
CONECT      C02    3 N01  N02  C03
CONECT      N02    3 C02 HN02 HN0A
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  C07
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 N01  C05  C08
CONECT      C07    4 C04  H07 H07A H07B
CONECT      C08    4 C06  C4'  H08 H08A
CONECT      O09    2 C10  C3'
CONECT      N1'    3 C2'  C5' HN1'
CONECT      C10    4 O09  C11  H10 H10A
CONECT      C11    4 C10  N12  H11 H11A
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  C15  H13
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  C21  H15 H15A
CONECT      C2'    4 N1'  C3'  H2' H2'A
CONECT      C21    3 C15  C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  F25  C26
CONECT      F25    1 C25
CONECT      C26    3 C21  C25  H26
CONECT      C3'    4 O09  C2'  C4'  H3'
CONECT      C4'    4 C08  C3'  C5'  H4'
CONECT      C5'    4 N1'  C4'  H5' H5'A
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT     H07B    1 C07
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT     HN1'    1 N1'
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H3'    1 C3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
END   
HET    Y2F             59
HETNAM     Y2F 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]a
HETNAM   2 Y2F mino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-a
HETNAM   3 Y2F mine
FORMUL      Y2F    C22 H31 F1 N4 O1

RESIDUE    Y3     34
CONECT      C1     3 C2   C6   O23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   S11
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C1   C5   C7
CONECT      C7     3 C6   C8   N15
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  S19
CONECT      C10    3 C5   C9   H10
CONECT      S11    4 C3   O12  O13  O14
CONECT      O12    1 S11
CONECT      O13    1 S11
CONECT      O14    2 S11  HO4
CONECT      N15    3 C7   C16  HN5
CONECT      C16    3 N15  O17  C18
CONECT      O17    1 C16
CONECT      C18    4 C16 H181 H182 H183
CONECT      S19    4 C9   O20  O21  O22
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      O22    2 S19  HO2
CONECT      O23    2 C1   HO3
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      HO4    1 O14
CONECT      HN5    1 N15
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT      HO2    1 O22
CONECT      HO3    1 O23
END   
HET    Y3              34
HETNAM     Y3  4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
FORMUL      Y3     C12 H11 N1 O8 S2

RESIDUE   Y30     69
CONECT      OAE    1 CBA
CONECT      CBA    3 OAE  OAG  CBH
CONECT      OAG    2 CBA  H1
CONECT      CBH    3 CBA  NAY  CBI
CONECT      NAY    3 CBH  CBJ  H2
CONECT      CBJ    3 NAY  CAU  CBK
CONECT      CAU    3 CBJ  CBD  H3
CONECT      CBD    3 CAU  CLI  CAQ
CONECT      CLI    1 CBD
CONECT      CAQ    3 CBD  CAT  H4
CONECT      CAT    3 CAQ  CBK  H5
CONECT      CBK    3 CBJ  CAT  CBI
CONECT      CBI    3 CBH  CBK  CA
CONECT      CA     4 CBI  C    N    H26
CONECT      C      3 CA   NAX  O
CONECT      NAX    3 C    CBN  H6
CONECT      CBN    4 NAX  CAA  CAC  CAB
CONECT      CAA    4 CBN  H7   H8   H9
CONECT      CAC    4 CBN  H10  H11  H12
CONECT      CAB    4 CBN  H13  H14  H15
CONECT      O      1 C
CONECT      N      3 CA   CAJ  CAW
CONECT      CAJ    3 N    OAD  H27
CONECT      OAD    1 CAJ
CONECT      CAW    4 N    CBF  H28  H29
CONECT      CBF    3 CAW  CAP  CAO
CONECT      CAP    3 CBF  CAS  H16
CONECT      CAS    3 CAP  CBG  H17
CONECT      CAO    3 CBF  CAR  H18
CONECT      CAR    3 CAO  CBG  H19
CONECT      CBG    3 CAS  CAR  OAZ
CONECT      OAZ    2 CBG  CAV
CONECT      CAV    4 OAZ  CBE  H20  H21
CONECT      CBE    3 CAV  CAM  CAN
CONECT      CAM    3 CBE  CAK  H22
CONECT      CAN    3 CBE  CAL  H23
CONECT      CAL    3 CAN  CBC  H24
CONECT      CBC    3 CAL  CLH  CAK
CONECT      CLH    1 CBC
CONECT      CAK    3 CAM  CBC  H25
CONECT      H1     1 OAG
CONECT      H2     1 NAY
CONECT      H3     1 CAU
CONECT      H4     1 CAQ
CONECT      H5     1 CAT
CONECT      H6     1 NAX
CONECT      H7     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CAA
CONECT      H10    1 CAC
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAP
CONECT      H17    1 CAS
CONECT      H18    1 CAO
CONECT      H19    1 CAR
CONECT      H20    1 CAV
CONECT      H21    1 CAV
CONECT      H22    1 CAM
CONECT      H23    1 CAN
CONECT      H24    1 CAL
CONECT      H25    1 CAK
CONECT      H26    1 CA
CONECT      H27    1 CAJ
CONECT      H28    1 CAW
CONECT      H29    1 CAW
END   
HET    Y30             69
HETNAM     Y30 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]
HETNAM   2 Y30 benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-
HETNAM   3 Y30 carboxylic acid
FORMUL      Y30    C30 H29 Cl2 N3 O5

RESIDUE   Y38     62
CONECT      O15    1 S13
CONECT      S13    4 O15  O14  N16  C10
CONECT      O14    1 S13
CONECT      N16    3 S13  C17  C24
CONECT      C17    4 N16  C18  C21  H1
CONECT      C18    4 C17  C19  C20  H2
CONECT      C19    4 C18  H3   H4   H5
CONECT      C20    4 C18  H6   H7   H8
CONECT      C21    3 C17  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  H9
CONECT      C24    4 N16  C25  H10  H11
CONECT      C25    4 C24  N26  H12  H13
CONECT      N26    3 C25  C27  H14
CONECT      C27    3 N26  O28  C29
CONECT      O28    1 C27
CONECT      C29    3 C27  C34  C3B
CONECT      C34    3 C29  C31  H15
CONECT      C31    3 C34  C32  H16
CONECT      C32    3 C31  C33  H17
CONECT      C3B    3 C29  C33  H18
CONECT      C33    3 C32  C3B  H19
CONECT      C10    3 S13  C11  C9
CONECT      C11    3 C10  C12  H20
CONECT      C12    3 C11  C7   H21
CONECT      C7     3 C12  C8   C1
CONECT      C8     3 C7   C9   H22
CONECT      C9     3 C10  C8   H23
CONECT      C1     3 C7   C2   C6
CONECT      C2     3 C1   C3   H24
CONECT      C3     3 C2   C4   H25
CONECT      C4     3 C3   C5   H26
CONECT      C5     3 C4   C6   H27
CONECT      C6     3 C1   C5   H28
CONECT      H1     1 C17
CONECT      H2     1 C18
CONECT      H3     1 C19
CONECT      H4     1 C19
CONECT      H5     1 C19
CONECT      H6     1 C20
CONECT      H7     1 C20
CONECT      H8     1 C20
CONECT      H9     1 O23
CONECT      H10    1 C24
CONECT      H11    1 C24
CONECT      H12    1 C25
CONECT      H13    1 C25
CONECT      H14    1 N26
CONECT      H15    1 C34
CONECT      H16    1 C31
CONECT      H17    1 C32
CONECT      H18    1 C3B
CONECT      H19    1 C33
CONECT      H20    1 C11
CONECT      H21    1 C12
CONECT      H22    1 C8
CONECT      H23    1 C9
CONECT      H24    1 C2
CONECT      H25    1 C3
CONECT      H26    1 C4
CONECT      H27    1 C5
CONECT      H28    1 C6
END   
HET    Y38             62
HETNAM     Y38 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-v
HETNAM   2 Y38 aline
FORMUL      Y38    C26 H28 N2 O5 S1

RESIDUE   Y3A     57
CONECT      C23    3 O41  O5   N31
CONECT      O41    1 C23
CONECT      O5     2 C23  C16
CONECT      C16    4 O5   C20  H21  H22
CONECT      C20    3 C16  C19  C21
CONECT      C19    3 C20  C18  H25
CONECT      C18    3 C19  C17  H24
CONECT      C17    3 C18  C22  H23
CONECT      C22    3 C17  C21  H27
CONECT      C21    3 C20  C22  H26
CONECT      N31    3 C23  C14  H20
CONECT      C14    4 N31  C13  H18  H19
CONECT      C13    3 C14  O31  N3
CONECT      O31    1 C13
CONECT      N3     3 C13  CA3  HN3
CONECT      CA3    4 N3   C3   HA3 HA3A
CONECT      C3     3 CA3  O3   N4
CONECT      O3     1 C3
CONECT      C4     4 O4   CA4  C15  H4
CONECT      O4     2 C4   HO4
CONECT      CA4    4 C4   N4   CB4  HA4
CONECT      N4     3 C3   CA4  HN4
CONECT      CB4    4 CA4  CG4  HB4 HB4A
CONECT      CG4    3 CB4  CD1  CD2
CONECT      CD1    3 CG4  CE1  HD1
CONECT      CD2    3 CG4  CE2  HD2
CONECT      CE1    3 CD1  CZ4  HE1
CONECT      CE2    3 CD2  CZ4  HE2
CONECT      CZ4    3 CE1  CE2  HZ4
CONECT      C15    4 C4   H15 H15A H15B
CONECT      H21    1 C16
CONECT      H22    1 C16
CONECT      H25    1 C19
CONECT      H24    1 C18
CONECT      H23    1 C17
CONECT      H27    1 C22
CONECT      H26    1 C21
CONECT      H20    1 N31
CONECT      H18    1 C14
CONECT      H19    1 C14
CONECT      HN3    1 N3
CONECT      HA3    1 CA3
CONECT     HA3A    1 CA3
CONECT      HO4    1 O4
CONECT      HA4    1 CA4
CONECT      HN4    1 N4
CONECT      HB4    1 CB4
CONECT     HB4A    1 CB4
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ4    1 CZ4
CONECT      H4     1 C4
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
END   
HET    Y3A             57
HETSYN     Y3A Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)
HETNAM     Y3A (phenylmethyl) N-[2-oxidanylidene-2-[[2-oxidanylidene-2
HETNAM   2 Y3A -[[(2S,3S)-3-oxidanyl-1-phenyl-butan-2-yl]amino]ethyl]a
HETNAM   3 Y3A mino]ethyl]carbamate
FORMUL      Y3A    C22 H27 N3 O5

RESIDUE   Y46     42
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAX    3 CAW  CBA  HAX
CONECT      CBA    3 CAX  CAZ  HBA
CONECT      CAZ    3 CBA  CAY  HAZ
CONECT      CAY    3 CAZ  CAV  HAY
CONECT      CAV    3 CAW  CAY  CAU
CONECT      CAU    4 CAV  NAN HAU1 HAU2
CONECT      NAN    3 CAU  CAO  CAM
CONECT      CAO    3 NAN  NAP  CAF
CONECT      NAP    3 CAO HAP1 HAP2
CONECT      CAM    3 NAN  OAL  NAD
CONECT      OAL    1 CAM
CONECT      NAD    3 CAM  CAE  HAD
CONECT      CAE    3 NAD  OAA  CAF
CONECT      OAA    1 CAE
CONECT      CAF    3 CAO  CAE  NAG
CONECT      NAG    3 CAF  SAH  HAG
CONECT      SAH    4 NAG  OAC  OAQ  CAI
CONECT      OAC    1 SAH
CONECT      OAQ    1 SAH
CONECT      CAI    3 SAH  CAJ  CAR
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAT  HAK
CONECT      CAT    3 CAK  CAS  HAT
CONECT      CAS    3 CAT  CAR  HAS
CONECT      CAR    3 CAI  CAS  HAR
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HBA    1 CBA
CONECT      HAZ    1 CAZ
CONECT      HAY    1 CAY
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
CONECT      HAD    1 NAD
CONECT      HAG    1 NAG
CONECT      HAJ    1 CAJ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAT    1 CAT
CONECT      HAS    1 CAS
END   
HET    Y46             42
HETNAM     Y46 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMID
HETNAM   2 Y46 IN-5-YL)BENZENESULFONAMIDE
FORMUL      Y46    C17 H16 N4 O4 S1

RESIDUE   Y5H     59
CONECT      CL1    1 C25
CONECT      C25    3 CL1  C24  S1
CONECT      C24    3 C25  C22  H24
CONECT      C22    3 C24  C20  H22
CONECT      S1     2 C25  C20
CONECT      C20    3 C22  S1   C17
CONECT      C17    3 C20  N16  O10
CONECT      N16    2 C17  C4
CONECT      O10    2 C17  C9
CONECT      C9     3 O10  C4   H9
CONECT      C4     3 N16  C9   C1
CONECT      C1     4 C4   N3   C2   H1
CONECT      N3     3 C1   C7   C8
CONECT      C7     4 N3   C14  C5   H7
CONECT      C14    4 C7   C15 H141 H142
CONECT      C15    4 C14  C8  H151 H152
CONECT      C8     4 N3   C15  H82  H81
CONECT      C5     4 C7   C2   C11  H5
CONECT      C2     4 C1   C5   C6   H2
CONECT      C6     3 C2   O13  N12
CONECT      O13    1 C6
CONECT      C11    3 C5   O18  N12
CONECT      O18    1 C11
CONECT      N12    3 C6   C11  C19
CONECT      C19    4 N12  C21 H191 H192
CONECT      C21    4 C19  C23 H211 H212
CONECT      C23    4 C21  N29 H231 H232
CONECT      N29    4 C23  C32  C31  C30
CONECT      C32    4 N29 H321 H322 H323
CONECT      C31    4 N29 H311 H312 H313
CONECT      C30    4 N29 H301 H302 H303
CONECT      H24    1 C24
CONECT      H22    1 C22
CONECT      H9     1 C9
CONECT      H1     1 C1
CONECT      H7     1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    Y5H             59
HETNAM     Y5H 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3
HETNAM   2 Y5H -OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYR
HETNAM   3 Y5H ROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
FORMUL      Y5H    C22 H28 Cl1 N4 O3 S1 1+

RESIDUE   Y8L     49
CONECT      C17    4 C18  N16 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 C20  N16 H211 H212
CONECT      N16    3 C17  C21  C12
CONECT      C12    3 N16  C13  C11
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C9   H14
CONECT      C11    3 C12  C10  H11
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     3 C14  C10  N7
CONECT      N7     2 C9   C4
CONECT      C4     3 N7   N5   N3
CONECT      N5     2 C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   C1   H2
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 N5   C1   C15
CONECT      C15    3 C6   S23  C26
CONECT      S23    2 C15  C24
CONECT      C24    3 S23  O28  N25
CONECT      O28    1 C24
CONECT      N25    3 C24  C29  C26
CONECT      C29    4 N25 H291 H292 H293
CONECT      C26    3 C15  N25  C27
CONECT      C27    4 C26 H271 H272 H273
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
END   
HET    Y8L             49
HETNAM     Y8L 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-
HETNAM   2 Y8L DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-
HETNAM   3 Y8L ONE
FORMUL      Y8L    C19 H22 N6 O1 S1

RESIDUE   YAK     59
CONECT      F34    1 C11
CONECT      C11    3 F34  C5   C6
CONECT      C5     3 C11  C1   H5
CONECT      C6     3 C11  C2   H6
CONECT      C2     3 C6   C8   H2
CONECT      C8     3 C2   C1   C23
CONECT      C1     3 C5   C8   H1
CONECT      C23    4 C8   N26  H23 H23A
CONECT      N26    3 C23  C21  C16
CONECT      C21    4 N26  C19  C20  H21
CONECT      C19    4 C21  C17  H19 H19A
CONECT      C17    4 C19  C18  H17 H17A
CONECT      C20    4 C21  C18  C14  H20
CONECT      C18    4 C17  C20  H18 H18A
CONECT      C14    3 C20  O33  C13
CONECT      O33    2 C14 HO33
CONECT      C16    3 N26  O28  C13
CONECT      O28    1 C16
CONECT      C13    3 C14  C16  C15
CONECT      C15    3 C13  N24  N25
CONECT      N24    2 C15  C9
CONECT      C9     3 N24  C3   C12
CONECT      C3     3 C9   C4   H3
CONECT      N25    3 C15  S35 HN25
CONECT      S35    4 N25  O29  O30  C12
CONECT      O29    1 S35
CONECT      O30    1 S35
CONECT      C12    3 C9   S35  C7
CONECT      C7     3 C12  C10  H7
CONECT      C10    3 C7   C4   N27
CONECT      C4     3 C3   C10  H4
CONECT      N27    3 C10  S36 HN27
CONECT      S36    4 N27  O31  O32  C22
CONECT      O31    1 S36
CONECT      O32    1 S36
CONECT      C22    4 S36  H22 H22A H22B
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H21    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO33    1 O33
CONECT      H3     1 C3
CONECT     HN25    1 N25
CONECT      H7     1 C7
CONECT      H4     1 C4
CONECT     HN27    1 N27
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
END   
HET    YAK             59
HETNAM     YAK N-{3-[(4aR,7aS)-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,4a
HETNAM   2 YAK ,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-3-yl]-1,1-d
HETNAM   3 YAK ioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
FORMUL      YAK    C23 H23 F1 N4 O6 S2

RESIDUE   YAM     55
CONECT      C35    4 N30  H35 H35A H35B
CONECT      C34    4 S31  H34 H34A H34B
CONECT      N2     2 C7   C3
CONECT      C7     3 N2   C6   H7
CONECT      C6     3 C7   C8   C5
CONECT      C13    3 C20  C17  C12
CONECT      C20    3 C13  N30  N1
CONECT      C21    3 C22  C15  N25
CONECT      C8     4 C6   F29  F28  F27
CONECT      C18    3 C19  C17  H18
CONECT      C16    3 C11  C15  H16
CONECT      C19    3 C18  N1   H19
CONECT      O33    1 S31
CONECT      S31    4 C34  O33  O32  N30
CONECT      O32    1 S31
CONECT      N30    3 C35  C20  S31
CONECT      C17    3 C13  C18  H17
CONECT      N1     2 C20  C19
CONECT      C12    4 C13  N10  H12 H12A
CONECT      N10    3 C12  C5  HN10
CONECT      C5     3 C6   N10  N4
CONECT      F29    1 C8
CONECT      F28    1 C8
CONECT      F27    1 C8
CONECT      N4     2 C5   C3
CONECT      C3     3 N2   N4   N9
CONECT      N9     3 C3   C11  HN9
CONECT      C11    3 C16  N9   C14
CONECT      C14    3 C11  C22  H14
CONECT      C22    3 C21  C14  C23
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C15    3 C21  C16  H15
CONECT      N25    3 C21  C24 HN25
CONECT      C24    3 C23  N25  O26
CONECT      O26    1 C24
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT     H35B    1 C35
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H7     1 C7
CONECT      H18    1 C18
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN10    1 N10
CONECT      HN9    1 N9
CONECT      H14    1 C14
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H15    1 C15
CONECT     HN25    1 N25
END   
HET    YAM             55
HETNAM     YAM N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)am
HETNAM   2 YAM ino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyr
HETNAM   3 YAM idin-2-yl}methanesulfonamide
FORMUL      YAM    C21 H20 F3 N7 O3 S1

RESIDUE   YAN     12
CONECT      CL1    1 CAG
CONECT      CAG    3 CL1  CAE  CAH
CONECT      CAE    3 CAG  CAC  HAE
CONECT      CAC    3 CAE  CAD  HAC
CONECT      CAD    3 CAC  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAG  CAF  CL2
CONECT      CL2    1 CAH
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
END   
HET    YAN             12
HETNAM     YAN 1,2-DICHLOROBENZENE
FORMUL      YAN    C6 H4 Cl2

RESIDUE   YAP     58
CONECT      C      3 O    CA   O3P
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      OH     2 CZ   HOH
CONECT      CZ     3 OH   CE1  CE2
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1P    1 P
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2P    2 P   HO2P
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3P    2 C    P
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CE2    3 CZ   CD2  HE2
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HOH    1 OH
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
xxCONECT     HO2P    1 O2P
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
END   
HET    YAP             58
HETNAM     YAP 5'-O-[(R)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]o
HETNAM   2 YAP xy}(hydroxy)phosphoryl]adenosine
FORMUL      YAP    C19 H23 N6 O9 P1

RESIDUE    YB      1
END   
HET    YB               1
HETNAM     YB  YTTERBIUM (III) ION
FORMUL      YB     Yb1 3+

RESIDUE   YB2      1
END   
HET    YB2              1
HETNAM     YB2 YTTERBIUM (II) ION
FORMUL      YB2    Yb1 2+

RESIDUE   YBH     68
CONECT      O39    1 C31
CONECT      C31    3 O39  C17  H31
CONECT      C17    4 C31  C12  N4   H17
CONECT      C12    4 C17  C6  H121 H122
CONECT      C6     3 C12  O38  O36
CONECT      O38    1 C6
CONECT      O36    2 C6   H36
CONECT      N4     3 C17  C18  HN4
CONECT      C18    3 N4   O35  C8
CONECT      O35    1 C18
CONECT      C8     4 C18  C28  C11  H8
CONECT      C28    3 C8   S41  C9
CONECT      S41    2 C28  C7
CONECT      C9     3 C28  C15  H9
CONECT      C15    3 C9   C7   H15
CONECT      C7     3 S41  C15  H7
CONECT      C11    4 C8   C25 H111 H112
CONECT      C25    4 C11  C13 H251 H252
CONECT      C13    4 C25  C14 H131 H132
CONECT      C14    4 C13  N3  H141 H142
CONECT      N3     3 C14  C33  HN3
CONECT      C33    3 N3   O37  C16
CONECT      O37    1 C33
CONECT      C16    3 C33  C20  C24
CONECT      C20    3 C16  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O34
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C16  C23  H24
CONECT      O34    2 C22  C26
CONECT      C26    3 O34  C27  N2
CONECT      C27    3 C26  N1   H27
CONECT      N1     2 C27  C29
CONECT      N2     2 C26  C30
CONECT      C30    3 N2   C29  C5
CONECT      C29    3 N1   C30  C10
CONECT      C10    3 C29  C32  H10
CONECT      C32    3 C10  C19  H32
CONECT      C19    3 C32  C5   H19
CONECT      C5     3 C30  C19  H5
CONECT      H31    1 C31
CONECT      H17    1 C17
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H36    1 O36
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H15    1 C15
CONECT      H7     1 C7
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN3    1 N3
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H10    1 C10
CONECT      H32    1 C32
CONECT      H19    1 C19
CONECT      H5     1 C5
END   
HET    YBH             68
HETNAM     YBH 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIO
HETNAM   2 YBH PHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
FORMUL      YBH    C29 H28 N4 O6 S1

RESIDUE   YBN     51
CONECT      C      4 O    H    HA   HB
CONECT      N      3 C18  C19  HN
CONECT      O      2 C    C1
CONECT      S      2 C8   C9
CONECT      C1     3 O    C2   C21
CONECT      O1     2 C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      O2     1 C7
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C15  C16
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C21
CONECT      C6     4 O1   C5   H6   H6A
CONECT      C7     3 O1   O2   C8
CONECT      C8     3 S    C7   C15
CONECT      C9     3 S    C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  C15
CONECT      C15    3 O3   C8   C14
CONECT      C16    4 O3   C17  C20  H16
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 N    C17  H18 H18A
CONECT      C19    4 N    C20  H19 H19A
CONECT      C20    4 C16  C19  H20 H20A
CONECT      C21    3 C1   C5   H21
CONECT      H      1 C
CONECT      HA     1 C
CONECT      HB     1 C
CONECT      HN     1 N
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
END   
HET    YBN             51
HETNAM     YBN 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-
HETNAM   2 YBN 2-carboxylate
FORMUL      YBN    C22 H23 N1 O4 S1

RESIDUE   YBT     34
CONECT      O1     3 Y1   C2   HO1
CONECT      O2     3 Y1   C3   HO2
CONECT      O3     2 C4   HO3
CONECT      O4     3 Y1   C6   HO4
CONECT      O5     3 Y1   C8   HO5
CONECT      N1     4 Y1   C1   C5   C7
CONECT      C1     4 N1   C2   C3   C4
CONECT      C2     4 O1   C1   H21  H22
CONECT      C3     4 O2   C1   H31  H32
CONECT      C4     4 O3   C1   H41  H42
CONECT      C5     4 N1   C6   H51  H52
CONECT      C6     4 O4   C5   H61  H62
CONECT      C7     4 N1   C8   H71  H72
CONECT      C8     4 O5   C7   H81  H82
CONECT      HO1    1 O1
CONECT      HO2    1 O2
CONECT      HO3    1 O3
CONECT      HO4    1 O4
CONECT      HO5    1 O5
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
END   
HET    YBT             34
HETNAM     YBT BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YT
HETNAM   2 YBT TRIUM
FORMUL      YBT    C8 H19 N1 O5 Y1

RESIDUE   YBY     43
CONECT      I18    1 C17
CONECT      C17    3 I18  C16  C19
CONECT      C16    3 C17  C15  H16
CONECT      C19    3 C17  O20  C21
CONECT      O20    2 C19 HO20
CONECT      C21    3 C19  C22  H21
CONECT      C22    3 C21  C15  H22
CONECT      C15    3 C16  C22  C14
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C23  N12  H13
CONECT      C23    3 C13  O25  O24
CONECT      O25    1 C23
CONECT      O24    2 C23 HO24
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O26  N10
CONECT      O26    1 C11
CONECT      N10    3 C11  C6  HN10
CONECT      C6     4 N10  C7   C5   H6
CONECT      C7     3 C6   O9   O8
CONECT      O9     2 C7   HO9
CONECT      O8     1 C7
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   HO3
CONECT      H16    1 C16
CONECT     HO20    1 O20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO24    1 O24
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
END   
HET    YBY             43
HETSYN     YBY (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl
HETSYN   2 YBY )ureido)pentanedioic acid
HETNAM     YBY N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carb
HETNAM   2 YBY amoyl}-L-glutamic acid
FORMUL      YBY    C15 H17 I1 N2 O8

RESIDUE   YC2     55
CONECT      I24    1 C23
CONECT      C23    3 I24  C22  C25
CONECT      C22    3 C23  C21  H22
CONECT      C21    3 C22  C20  H21
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C25  C20  H26
CONECT      C20    3 C21  C26  C19
CONECT      C19    3 C20  O27  N18
CONECT      O27    1 C19
CONECT      N18    3 C19  C17 HN18
CONECT      C17    4 N18  C16  H17 H17A
CONECT      C16    4 C17  C15  H16 H16A
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C28  N12  H13
CONECT      C28    3 C13  O30  O29
CONECT      O30    2 C28 HO30
CONECT      O29    1 C28
CONECT      N12    3 C13  C11 HN12
CONECT      C11    3 N12  O31  N10
CONECT      O31    1 C11
CONECT      N10    3 C11  C6  HN10
CONECT      C6     4 N10  C7   C5   H6
CONECT      C7     3 C6   O9   O8
CONECT      O9     2 C7   HO9
CONECT      O8     1 C7
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C2   H4   H4A
CONECT      C2     3 C4   O1   O3
CONECT      O1     1 C2
CONECT      O3     2 C2   HO3
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HN18    1 N18
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     HO30    1 O30
CONECT     HN12    1 N12
CONECT     HN10    1 N10
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO3    1 O3
END   
HET    YC2             55
HETSYN     YC2 (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)
HETSYN   2 YC2 pentanedioic acid
HETNAM     YC2 N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pen
HETNAM   2 YC2 tyl]carbamoyl}-L-glutamic acid
FORMUL      YC2    C19 H24 I1 N3 O8

RESIDUE   YCF     56
CONECT      NAA    2 CAK HNAA
CONECT      NAB    3 CAK  OBE HNAB
CONECT      NAC    3 NAD  CAK HNAC
CONECT      NAD    2 NAC  CAL
CONECT      NAE    3 CAQ  CAT HNAE
CONECT      NAF    3 CAT  CAU HNAF
CONECT      NAG    2 NAH  CBA
CONECT      NAH    3 NAG  CBC HNAH
CONECT      NAI    2 CBC  OBF
CONECT      NAJ    3 CBC HNAJ HNAD
CONECT      CAK    3 NAA  NAB  NAC
CONECT      CAL    3 NAD  CAM  CAN
CONECT      CAM    4 CAL  HAM HAMA HAMB
CONECT      CAN    3 CAL  CAO  CAS
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 NAE  CAP  CAR
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAT    3 NAE  NAF  OBD
CONECT      CAU    3 NAF  CAV  CAZ
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAW  CAY  CBA
CONECT      CAY    3 CAX  CAZ  HAY
CONECT      CAZ    3 CAU  CAY  HAZ
CONECT      CBA    3 NAG  CAX  CBB
CONECT      CBB    4 CBA  HBB HBBA HBBB
CONECT      CBC    3 NAH  NAI  NAJ
CONECT      OBD    1 CAT
CONECT      OBE    2 NAB HOBE
CONECT      OBF    2 NAI HOBF
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAB
CONECT     HNAC    1 NAC
CONECT     HNAE    1 NAE
CONECT     HNAF    1 NAF
CONECT     HNAH    1 NAH
CONECT     HNAJ    1 NAJ
CONECT     HNAD    1 NAJ
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HBBB    1 CBB
CONECT     HOBE    1 OBE
CONECT     HOBF    1 OBF
END   
HET    YCF             56
HETNAM     YCF (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarba
HETNAM   2 YCF mimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}p
HETNAM   3 YCF henyl)ethylidene]hydrazinecarboximidamide
FORMUL      YCF    C19 H24 N10 O3

RESIDUE   YCL     43
CONECT      CL     1 CAP
CONECT      C1     3 O1   O2   CAK
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      NAA    3 CAU HNAA HNAB
CONECT      NAC    2 CAV HNAC
CONECT      OAE    1 CAU
CONECT      OAF    1 CAW
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAK    3 C1   CAI  CAX
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    4 CAN  CAO  HAM HAMA
CONECT      CAN    4 CAM  NAR  HAN HANA
CONECT      CAO    4 CAM  CAZ  HAO HAOA
CONECT      CAP    4 CL   CAV  HAP HAPA
CONECT      NAR    3 CAN  CAV  HAR
CONECT      NAS    3 CAW  CAZ HNAS
CONECT      CAU    3 NAA  OAE  CAZ
CONECT      CAV    3 NAC  CAP  NAR
CONECT      CAW    3 OAF  NAS  CAX
CONECT      CAX    3 CAK  CAL  CAW
CONECT      CAZ    4 CAO  NAS  CAU  HAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT      HO1    1 O1
CONECT      HAR    1 NAR
END   
HET    YCL             43
HETSYN     YCL o-Cl-amidine
HETNAM     YCL 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1
HETNAM   2 YCL -oxopentan-2-yl]carbamoyl}benzoic acid
FORMUL      YCL    C15 H19 Cl1 N4 O4

RESIDUE   YCM     21
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG   HB2  HB3
CONECT      SG     2 CB   CD
CONECT      CD     4 SG   CE   HD2  HD3
CONECT      CE     3 CD   OZ1  NZ2
CONECT      OZ1    1 CE
CONECT      NZ2    3 CE  HZ21 HZ22
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD
CONECT      HD3    1 CD
CONECT     HZ21    1 NZ2
CONECT     HZ22    1 NZ2
CONECT      HXT    1 OXT
END   
HET    YCM             21
HETSYN     YCM CYSTEINE-S-ACETAMIDE
HETNAM     YCM S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE
FORMUL      YCM    C5 H10 N2 O3 S1

RESIDUE   YCN     32
CONECT      C1     4 N1   C2   H1   H1A
CONECT      N1     3 C1   C8   HN1
CONECT      C2     4 C1   N2   H2   H2A
CONECT      N2     3 C2   C3   HN2
CONECT      C3     4 N2   C4   H3   H3A
CONECT      N3     3 C4   C5   HN3
CONECT      C4     4 C3   N3   H4   H4A
CONECT      N4     3 C6   C7   HN4
CONECT      C5     4 N3   C6   H5   H5A
CONECT      C6     4 N4   C5   H6   H6A
CONECT      C7     4 N4   C8   H7   H7A
CONECT      C8     4 N1   C7   H8   H8A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
END   
HET    YCN             32
HETSYN     YCN Cyclen
HETNAM     YCN 1,4,7,10-tetraazacyclododecane
FORMUL      YCN    C8 H20 N4

RESIDUE   YCO     43
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   C5   N7
CONECT      C5     3 C4   C6   O14
CONECT      C6     3 N1   C5   H6
CONECT      N7     2 C4   C8
CONECT      C8     3 N7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  O14
CONECT      O14    2 C5   C13
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 P    C5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H1'    1 C1'
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    YCO             43
HETNAM     YCO 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)
HETNAM   2 YCO -1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
FORMUL      YCO    C15 H16 N3 O8 P1

RESIDUE   YCP     20
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CE   HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     4 N    CD   HE   HEA
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HE     1 CE
CONECT      HEA    1 CE
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      HXT    1 OXT
END   
HET    YCP             20
HETNAM     YCP (2S)-piperidine-2-carboxylic acid
FORMUL      YCP    C6 H11 N1 O2

RESIDUE   YCU     53
CONECT      S1     4 C2   N3   O17  O18
CONECT      C2     3 S1   S4   C8
CONECT      N3     3 S1   C5   H3
CONECT      S4     2 C2   C10
CONECT      C5     3 N3   N11  O20
CONECT      C6     3 N9   N11  C15
CONECT      C7     3 N9   N12  C16
CONECT      C8     3 C2   C13  H8
CONECT      N9     2 C6   C7
CONECT      C10    3 S4   C13  C23
CONECT      N11    3 C5   C6   H11
CONECT      N12    3 C7   C14  H12
CONECT      C13    3 C8   C10  C25
CONECT      C14    3 N12  O21  N22
CONECT      C15    3 C6   C19  H15
CONECT      C16    3 C7   C19  H16
CONECT      O17    1 S1
CONECT      O18    1 S1
CONECT      C19    3 C15  C16  O24
CONECT      O20    1 C5
CONECT      O21    1 C14
CONECT      N22    3 C14  C28  H22
CONECT      C23    4 C10  C27 H231 H232
CONECT      O24    2 C19  C29
CONECT      C25    4 C13 H251 H252 H253
CONECT      O26    2 C27  C30
CONECT      C27    4 C23  O26 H271 H272
CONECT      C28    4 N22 H281 H282 H283
CONECT      C29    4 O24 H291 H292 H293
CONECT      C30    4 O26 H301 H302 H303
CONECT      H3     1 N3
CONECT      H8     1 C8
CONECT      H11    1 N11
CONECT      H15    1 C15
CONECT      H12    1 N12
CONECT      H16    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT      H22    1 N22
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
END   
HET    YCU             53
HETSYN     YCU RO5207315
HETNAM     YCU 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3
HETNAM   2 YCU -[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA
FORMUL      YCU    C17 H23 N5 O6 S2

RESIDUE   YDI     44
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  N06
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 S01  C04  C19
CONECT      N06    3 C02  C07  H06
CONECT      C07    3 N06  N08  O09
CONECT      N08    3 C07 H081 H082
CONECT      O09    1 C07
CONECT      C10    3 C03  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10 H121 H122
CONECT      C14    4 N15 H141 H142 H143
CONECT      N15    3 C14  C16  C2
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  O1  H171 H172
CONECT      C19    3 C05  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  O1
CONECT      C2     4 N15 H21C H22C H23C
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      O1     2 C17  C22
CONECT      H06    1 N06
CONECT      H04    1 C04
CONECT     H081    1 N08
CONECT     H082    1 N08
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    YDI             44
HETNAM     YDI 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHEN
HETNAM   2 YDI E-3-CARBOXAMIDE
FORMUL      YDI    C16 H20 N4 O3 S1

RESIDUE   YDJ     44
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   F1
CONECT      C6     3 C1   C5   H6
CONECT      F1     1 C5
CONECT      C7     3 C3   C8   S1
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  N3
CONECT      C10    3 C9   S1   C11
CONECT      S1     2 C7   C10
CONECT      C11    3 C10  O1   N1
CONECT      O1     1 C11
CONECT      N1     3 C11  C12  HA
CONECT      C12    4 N1   C13  C16  H12
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  N2  H151 H152
CONECT      N2     3 C15  C16  HB
CONECT      C16    4 C12  N2  H161 H162
CONECT      N3     3 C9   C17  H3
CONECT      C17    3 N3   O2   N4
CONECT      O2     1 C17
CONECT      N4     3 C17 H41N H42N
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H3     1 N3
CONECT      HA     1 N1
CONECT      H12    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      HB     1 N2
CONECT     H41N    1 N4
CONECT     H42N    1 N4
END   
HET    YDJ             44
HETNAM     YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thioph
HETNAM   2 YDJ ene-2-carboxamide
FORMUL      YDJ    C17 H19 F1 N4 O2 S1

RESIDUE   YDK     44
CONECT      S01    2 C02  C05
CONECT      C02    3 S01  C03  N06
CONECT      C03    3 C02  C04  C10
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 S01  C04  C19
CONECT      N06    3 C02  C07  H06
CONECT      C07    3 N06  N08  O09
CONECT      N08    3 C07 H081 H082
CONECT      O09    1 C07
CONECT      C10    3 C03  O11  N12
CONECT      O11    1 C10
CONECT      N12    3 C10  C13  H12
CONECT      C13    4 N12  C14  C18  H13
CONECT      C14    4 C13  N15 H141 H142
CONECT      N15    3 C14  C16  H15
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C13  C17 H181 H182
CONECT      C19    3 C05  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H06    1 N06
CONECT      H04    1 C04
CONECT     H081    1 N08
CONECT     H082    1 N08
CONECT      H12    1 N12
CONECT      H13    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 N15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    YDK             44
HETNAM     YDK 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIO
HETNAM   2 YDK PHENE-3-CARBOXAMIDE
FORMUL      YDK    C17 H20 N4 O2 S1

RESIDUE   YDP     78
CONECT      N1     3 C8   HN1 HN1A
CONECT      C5     3 C6   C20  H5
CONECT      C6     3 C5   C8   C2
CONECT      C8     3 N1   C6   O2
CONECT      C10    4 C35  H10 H10A H10B
CONECT      C20    3 C5   C27  H20
CONECT      C24    4 N32  C25  C23  H24
CONECT      C27    3 C20  C18  S9
CONECT      C18    3 C27  C2   H18
CONECT      C2     3 C6   C18  H2
CONECT      S9     4 C27  O40  N32  O11
CONECT      O40    1 S9
CONECT      N32    3 C24  S9   C33
CONECT      C33    4 N32  C34  H33 H33A
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C10  C34  C11
CONECT      C11    4 C35  H11 H11A H11B
CONECT      C25    4 C24  N22  H25 H25A
CONECT      N22    3 C25  C26 HN22
CONECT      O11    1 S9
CONECT      O2     1 C8
CONECT      N2     3 C9   HN2 HN2A
CONECT      C3     3 C4   C19  H3
CONECT      O3     1 C9
CONECT      C7     3 C4   C21  H7
CONECT      C4     3 C3   C7   C9
CONECT      C9     3 N2   O3   C4
CONECT      S10    4 O12  C28  N36  O41
CONECT      C12    4 C39  H12 H12A H12B
CONECT      C13    4 C39  H13 H13A H13B
CONECT      O12    1 S10
CONECT      C19    3 C3   C28  H19
CONECT      C21    3 C7   C28  H21
CONECT      C23    4 C24  C26  N36  H23
CONECT      C26    4 N22  C23  H26 H26A
CONECT      C28    3 S10  C19  C21
CONECT      N36    3 S10  C23  C37
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C12  C13  C38
CONECT      O41    1 S10
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H20    1 C20
CONECT      H24    1 C24
CONECT      H18    1 C18
CONECT      H2     1 C2
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN22    1 N22
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
END   
HET    YDP             78
HETNAM     YDP (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methy
HETNAM   2 YDP l-but-2-enyl)-amino]-pyrrolidine
FORMUL      YDP    C28 H37 N5 O6 S2

RESIDUE   YDR     45
CONECT      C1     4 C2   O5   SAK  H1
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C2   HO2
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAA    4 OAB  CAC  OAL  HAA
CONECT      OAB    2 CAA HOAB
CONECT      CAC    4 CAA  OAD  CAE  HAC
CONECT      OAD    2 CAC HOAD
CONECT      CAE    4 CAC  OAF  CAG  HAE
CONECT      OAF    2 CAE HOAF
CONECT      CAG    4 CAE  OAH  CAI  HAG
CONECT      OAH    2 CAG HOAH
CONECT      CAI    4 CAG  CAJ  OAL  HAI
CONECT      CAJ    4 CAI  SAK  HAJ HAJA
CONECT      SAK    2 C1   CAJ
CONECT      OAL    2 CAA  CAI
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAA    1 CAA
CONECT     HOAB    1 OAB
CONECT      HAC    1 CAC
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT     HOAH    1 OAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    YDR             45
HETNAM     YDR 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
FORMUL      YDR    C12 H22 O10 S1

RESIDUE   YE1    102
CONECT      N1A    2 C2A  C6A
CONECT      C2A    3 N1A  N3A  HC2
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N3A  C5A  N9A
CONECT      C5A    3 C4A  C6A  N7A
CONECT      C6A    3 N1A  C5A  N6A
CONECT      N6A    3 C6A HN61 HN62
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N7A  N9A  HC8
CONECT      N9A    3 C4A  C8A  C1'
CONECT      C1'    4 N9A  C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  P3'
CONECT      P3'    4 O3'  O7A  O8A  O9A
CONECT      O7A    1 P3'
CONECT      O8A    2 P3' HAO8
CONECT      O9A    2 P3' HAO9
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  P1A
CONECT      P1A    4 O5'  O1A  O2A  O3A
CONECT      O1A    2 P1A HAO1
CONECT      O2A    1 P1A
CONECT      O3A    2 P1A  P2A
CONECT      P2A    4 O3A  O4A  O5A  O6A
CONECT      O4A    2 P2A HAO4
CONECT      O5A    1 P2A
CONECT      O6A    2 P2A  C12
CONECT      C11    4 C12  C14  C13  C10
CONECT      C12    4 O6A  C11 H121 H122
CONECT      C14    4 C11 H141 H142 H143
CONECT      C13    4 C11 H131 H132 H133
CONECT      C10    4 C11  O10  C9P  H10
CONECT      O10    2 C10 HO10
CONECT      C9P    3 C10  O9P  N8P
CONECT      O9P    1 C9P
CONECT      N8P    3 C9P  C7P HPN8
CONECT      C7P    4 N8P  C6P HC71 HC72
CONECT      C6P    4 C7P  C5P HC61 HC62
CONECT      C5P    3 C6P  O5P  N4P
CONECT      O5P    1 C5P
CONECT      N4P    3 C5P  C3P HPN4
CONECT      C3P    4 N4P  C2P HC31 HC32
CONECT      C2P    4 C3P  NAA HC21 HC22
CONECT      OAD    1 CAB
CONECT      CAB    3 OAD  NAA  CAC
CONECT      NAA    3 C2P  CAB HNAA
CONECT      CAC    4 CAB  CAF HAC1 HAC2
CONECT      CAF    3 CAC  CAG  CAE
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAE    3 CAF  CAJ  HAE
CONECT      CAJ    3 CAE  OAL  CAI
CONECT      OAL    2 CAJ HOAL
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAG  CAI  OAK
CONECT      OAK    2 CAH HOAK
CONECT      HC2    1 C2A
CONECT     HN61    1 N6A
CONECT     HN62    1 N6A
CONECT      HC8    1 C8A
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
xxCONECT     HAO8    1 O8A
xxCONECT     HAO9    1 O9A
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
xxCONECT     HAO1    1 O1A
xxCONECT     HAO4    1 O4A
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT      H10    1 C10
CONECT     HO10    1 O10
CONECT     HPN8    1 N8P
CONECT     HC71    1 C7P
CONECT     HC72    1 C7P
CONECT     HC61    1 C6P
CONECT     HC62    1 C6P
CONECT     HPN4    1 N4P
CONECT     HC31    1 C3P
CONECT     HC32    1 C3P
CONECT     HC21    1 C2P
CONECT     HC22    1 C2P
CONECT     HNAA    1 NAA
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT     HOAL    1 OAL
CONECT      HAI    1 CAI
CONECT     HOAK    1 OAK
END   
HET    YE1            102
HETNAM     YE1 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(P
HETNAM   2 YE1 HOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-
HETNAM   3 YE1 {[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOP
HETNAM   4 YE1 ROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROG
HETNAM   5 YE1 EN DIPHOSPHATE
FORMUL      YE1    C29 H43 N8 O19 P3

RESIDUE   YE6     25
CONECT     CLAP    1 CAG
CONECT      CAG    3CLAP  CAH  CAF
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAF  HAK
CONECT      CAF    3 CAG  CAK  CAD
CONECT      CAD    3 CAF  OAN  CAC
CONECT      OAN    2 CAD  CAA
CONECT      CAC    3 CAD  CAB  HAC
CONECT      CAB    3 CAC  CAA  HAB
CONECT      CAA    3 OAN  CAB  CAE
CONECT      CAE    3 CAA  OAO  NAL
CONECT      OAO    1 CAE
CONECT      NAL    3 CAE  NAM  H8
CONECT      NAM    3 NAL HNAM  H9
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT     HNAM    1 NAM
CONECT      H8     1 NAL
CONECT      H9     1 NAM
END   
HET    YE6             25
HETNAM     YE6 5-(2-chlorophenyl)furan-2-carbohydrazide
FORMUL      YE6    C11 H9 Cl1 N2 O2

RESIDUE   YE7     27
CONECT      CAK    3 NAM  CAJ  HAK
CONECT      NAM    3 CAK  CAH  CAG
CONECT      CAH    3 NAM  CAI  HAH
CONECT      CAI    3 CAH  CAE  HAI
CONECT      CAE    3 CAI  CAF  CAD
CONECT      CAF    3 CAE  CAA  HAF
CONECT      CAA    3 CAF  CAB  HAA
CONECT      CAB    3 CAA  CAC  HAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAE  CAC  CAG
CONECT      CAG    3 NAM  CAD  NAN
CONECT      NAN    2 CAG  CAJ
CONECT      CAJ    3 CAK  NAN  CAL
CONECT      CAL    3 CAJ  OAQ  NAO
CONECT      OAQ    1 CAL
CONECT      NAO    3 CAL  NAP HNAO
CONECT      NAP    3 NAO HAP1 HAP2
CONECT      HAK    1 CAK
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAF    1 CAF
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HAC    1 CAC
CONECT     HNAO    1 NAO
CONECT     HAP1    1 NAP
CONECT     HAP2    1 NAP
END   
HET    YE7             27
HETNAM     YE7 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
FORMUL      YE7    C12 H10 N4 O1

RESIDUE   YEG     16
CONECT      C01    4 C02  C05  H01 H01A
CONECT      C02    4 C01  C03  H02 H02A
CONECT      C03    4 C02  C04  H03 H03A
CONECT      C04    4 C03  C05  O06  H04
CONECT      C05    4 C01  C04  H05 H05A
CONECT      O06    2 C04 HO06
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT     HO06    1 O06
END   
HET    YEG             16
HETNAM     YEG cyclopentanol
FORMUL      YEG    C5 H10 O1

RESIDUE   YEN     68
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H3
CONECT      C5     3 C4   C6   H4
CONECT      C6     3 C1   C5   C7
CONECT      O1     2 C3   P1
CONECT      P1     4 O1   O2   O3   O4
CONECT      O2     2 P1   H5
CONECT      O3     1 P1
CONECT      O4     2 P1   H6
CONECT      C7     4 C6   C8   H7   H8
CONECT      C8     4 C7   C9   C10  H9
CONECT      C9     3 C8   O5   N2
CONECT      O5     1 C9
CONECT      C10    4 C8   C11  H11  H12
CONECT      C11    3 C10  N1   O7
CONECT      N1     3 C11  C12  H13
CONECT      C12    4 N1   H14  H15  H16
CONECT      O7     1 C11
CONECT      N2     3 C9   C13  H17
CONECT      C13    4 N2   C14  C15  H19
CONECT      C14    3 C13  O8   N3
CONECT      O8     1 C14
CONECT      C15    4 C13  C16  H20  H21
CONECT      C16    4 C15  C17  H22  H23
CONECT      C17    3 C16  O9   O10
CONECT      O9     1 C17
CONECT      O10    2 C17  H24
CONECT      N3     3 C14  C18  H26
CONECT      C18    4 N3   C19  C20  H28
CONECT      C19    3 C18  O12  N5
CONECT      O12    1 C19
CONECT      C20    4 C18  C21  H29  H30
CONECT      C21    3 C20  O13  N4
CONECT      O13    1 C21
CONECT      N4     3 C21  H31  H32
CONECT      N5     3 C19  H34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C4
CONECT      H4     1 C5
CONECT      H5     1 O2
CONECT      H6     1 O4
CONECT      H7     1 C7
CONECT      H8     1 C7
CONECT      H9     1 C8
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 N1
CONECT      H14    1 C12
CONECT      H15    1 C12
CONECT      H16    1 C12
CONECT      H17    1 N2
CONECT      H19    1 C13
CONECT      H20    1 C15
CONECT      H21    1 C15
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 O10
CONECT      H26    1 N3
CONECT      H28    1 C18
CONECT      H29    1 C20
CONECT      H30    1 C20
CONECT      H31    1 N4
CONECT      H32    1 N4
CONECT      H34    1 N5
CONECT      H35    1 N5
END   
HET    YEN             68
HETNAM     YEN N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl
HETNAM   2 YEN ]butanoyl}-L-alpha-glutamyl-L-aspartamide
FORMUL      YEN    C21 H30 N5 O11 P1

RESIDUE   YES     34
CONECT      O1     2 C1   H15
CONECT      C1     4 O1   C2   H1   H16
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2   O3   H3   H17
CONECT      O3     2 C3   H18
CONECT      C4     4 C2   O4   H4   H4A
CONECT      O4     2 C4   HO4
CONECT      C5     4 C2   C6   C8   H5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   O7   H7   H7A
CONECT      O7     2 C7   HO7
CONECT      C8     4 C5   C9   H8   H8A
CONECT      C9     4 C8   O9   H9   H19
CONECT      O9     2 C9   H20
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H15    1 O1
CONECT      H16    1 C1
CONECT      H17    1 C3
CONECT      H18    1 O3
CONECT      H19    1 C9
CONECT      H20    1 O9
END   
HET    YES             34
HETNAM     YES 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-di
HETNAM   2 YES ol
FORMUL      YES    C9 H20 O5

RESIDUE   YET     60
CONECT      O31    1 C11
CONECT      C11    3 O31  N27  C23
CONECT      N27    3 C11  C20  C19
CONECT      C20    4 N27  C16  H20 H20A
CONECT      C16    4 C20  C15  H16 H16A
CONECT      C19    4 N27  C15  H19 H19A
CONECT      C15    4 C16  C19  H15 H15A
CONECT      C23    4 C11  N26  H23 H23A
CONECT      N26    3 C23  C10  C18
CONECT      C10    3 N26  O30  C21
CONECT      O30    1 C10
CONECT      C18    4 N26  C14  H18 H18A
CONECT      C14    4 C18  C13  H14 H14A
CONECT      C13    4 C14  C17  H13 H13A
CONECT      C17    4 C13  C21  H17 H17A
CONECT      C21    4 C10  C17  N29  H21
CONECT      N29    3 C21  C12 HN29
CONECT      C12    3 N29  N25  N28
CONECT      N25    3 C12  C1  HN25
CONECT      C1     2 N25  N24
CONECT      N24    1 C1
CONECT      N28    2 C12  C7
CONECT      C7     3 N28  C2   C4
CONECT      C2     3 C7   C3   H2
CONECT      C4     3 C7   C6   H4
CONECT      C6     3 C4   C8   C5
CONECT      C8     3 C6   C3   O32
CONECT      C3     3 C2   C8   H3
CONECT      O32    2 C8   C9
CONECT      C9     3 O32  C22  C5
CONECT      C22    4 C9   H22 H22A H22B
CONECT      C5     3 C6   C9   H5
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H21    1 C21
CONECT     HN29    1 N29
CONECT     HN25    1 N25
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H5     1 C5
END   
HET    YET             60
HETNAM     YET 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-
HETNAM   2 YET (2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
FORMUL      YET    C23 H28 N6 O3

RESIDUE   YEX     32
CONECT      C1     3 C2   C5   H1
CONECT      C7     3 C8   C6   H7
CONECT      C8     3 C7   C9   H8
CONECT      C2     3 C1   C3   H2
CONECT      C19    3 C6   C18  H19
CONECT      C5     3 C1   N4   H5
CONECT      C6     3 C7   C19  C3
CONECT      C9     3 C8   C18  C10
CONECT      C18    3 C19  C9   N17
CONECT      C3     3 C2   C6   N4
CONECT      C11    3 C10  C12  H11
CONECT      C10    3 C9   C11  C20
CONECT      C12    3 C11  N13  N17
CONECT      C15    3 N14  N17  O16
CONECT      C20    4 C10 H201 H202 H203
CONECT      N13    2 C12  N14
CONECT      N4     3 C5   C3   H4
CONECT      N14    3 C15  N13  H14
CONECT      N17    3 C18  C12  C15
CONECT      O16    1 C15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H19    1 C19
CONECT      H4     1 N4
CONECT      H11    1 C11
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 N14
END   
HET    YEX             32
HETNAM     YEX 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOL
HETNAM   2 YEX IN-1(2H)-ONE
FORMUL      YEX    C15 H12 N4 O1

RESIDUE   YF1     18
CONECT      C1     4 C2   H11  H12  H13
CONECT      C2     3 C1   N1   N3
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4   H51  H52  H53
CONECT      C6     3 C4   N2   N3
CONECT      N2     3 C6  HN21 HN22
CONECT      N3     2 C2   C6
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H13    1 C1
CONECT      H3     1 C3
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H53    1 C5
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    YF1             18
HETNAM     YF1 2,5-DIMETHYLPYRIMIDIN-4-AMINE
FORMUL      YF1    C6 H9 N3

RESIDUE   YF3     30
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      N3     3 C7'  C4   HN3
CONECT      C4     4 N3   CM4  C2   H4
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      S1     2 C2   HS1
CONECT      C2     4 C4   S1   H21  H22
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      HS1    1 S1
CONECT      H21    1 C2
CONECT      H22    1 C2
END   
HET    YF3             30
HETNAM     YF3 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPAN
HETNAM   2 YF3 E-1-THIOL
FORMUL      YF3    C9 H16 N4 S1

RESIDUE   YF4     29
CONECT      N1'    2 C2'  C6'
CONECT      C2'    3 N1'  CM2  N3'
CONECT      CM2    4 C2' HM21 HM22 HM23
CONECT      N3'    2 C2'  C4'
CONECT      C4'    3 N3'  N4'  C5'
CONECT      N4'    3 C4' H4'1 H4'2
CONECT      C5'    3 C4'  C6'  C7'
CONECT      C6'    3 N1'  C5'  H6'
CONECT      C7'    4 C5'  N3  H7'1 H7'2
CONECT      CM4    4 C4  HM41 HM42 HM43
CONECT      C4     4 CM4  N3   H41  H42
CONECT      N3     3 C7'  C4   C2
CONECT      C2     4 N3   H21  H22  H23
CONECT     HM21    1 CM2
CONECT     HM22    1 CM2
CONECT     HM23    1 CM2
CONECT     H4'1    1 N4'
CONECT     H4'2    1 N4'
CONECT      H6'    1 C6'
CONECT     H7'1    1 C7'
CONECT     H7'2    1 C7'
CONECT     HM41    1 CM4
CONECT     HM42    1 CM4
CONECT     HM43    1 CM4
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H23    1 C2
END   
HET    YF4             29
HETNAM     YF4 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRI
HETNAM   2 YF4 MIDIN-4-AMINE
FORMUL      YF4    C9 H16 N4

RESIDUE   YFB     62
CONECT      CAB    4 CAV HAB1 HAB2 HAB3
CONECT      CAV    3 CAB  CAC  CAH
CONECT      CAC    4 CAV HAC1 HAC2 HAC3
CONECT      CAH    3 CAV  CAP  HAH
CONECT      CAP    4 CAH  CAR HAP1 HAP2
CONECT      CAR    4 CAP  CAW HAR1 HAR2
CONECT      CAW    3 CAR  CAD  CAI
CONECT      CAD    4 CAW HAD1 HAD2 HAD3
CONECT      CAI    3 CAW  CAQ  HAI
CONECT      CAQ    4 CAI  CBC HAQ1 HAQ2
CONECT      CBC    3 CAQ  CBB  CAZ
CONECT      CBB    3 CBC  CAO  OAU
CONECT      CAO    3 CBB  CBA  HAO
CONECT      OAU    2 CBB  CAA
CONECT      CAA    4 OAU HAA1 HAA2 HAA3
CONECT      CAZ    3 CBC  OAG  CBD
CONECT      OAG    2 CAZ  HAG
CONECT      CBD    3 CAZ  CAX  CBA
CONECT      CAX    3 CBD  OAF  OAE
CONECT      OAF    2 CAX  HAF
CONECT      OAE    1 CAX
CONECT      CBA    3 CAO  CBD  CAT
CONECT      CAT    4 CBA  CAS HAT1 HAT2
CONECT      CAS    4 CAT  CAY HAS1 HAS2
CONECT      CAY    3 CAS  CAM  CAN
CONECT      CAM    3 CAY  CAK  HAM
CONECT      CAK    3 CAM  CAJ  HAK
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAL    3 CAJ  CAN  HAL
CONECT      CAN    3 CAY  CAL  HAN
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAH    1 CAH
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT      HAI    1 CAI
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT      HAO    1 CAO
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 OAG
CONECT      HAF    1 OAF
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
END   
HET    YFB             62
HETNAM     YFB AMORFRUTIN B
FORMUL      YFB    C26 H32 O4

RESIDUE   YFD     48
CONECT      CAA    4 CAJ HAA1 HAA2 HAA3
CONECT      CAJ    4 CAA  CAL HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAM HAL1 HAL2
CONECT      CAM    4 CAL  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CAS HAN1 HAN2
CONECT      CAS    3 CAN  CAV  CAI
CONECT      CAV    3 CAS  CAQ  CAR
CONECT      CAQ    3 CAV  OAF  OAE
CONECT      OAF    2 CAQ  HAF
CONECT      OAE    1 CAQ
CONECT      CAR    3 CAV  OAG  CAU
CONECT      OAG    2 CAR  HAG
CONECT      CAI    3 CAS  CAT  HAI
CONECT      CAT    3 CAI  OAO  CAU
CONECT      OAO    2 CAT  CAB
CONECT      CAB    4 OAO HAB1 HAB2 HAB3
CONECT      CAU    3 CAR  CAT  CAK
CONECT      CAK    4 CAU  CAH HAK1 HAK2
CONECT      CAH    3 CAK  CAP  HAH
CONECT      CAP    3 CAH  CAD  CAC
CONECT      CAD    4 CAP HAD1 HAD2 HAD3
CONECT      CAC    4 CAP HAC1 HAC2 HAC3
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAI    1 CAI
CONECT      HAF    1 OAF
CONECT      HAG    1 OAG
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAH    1 CAH
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
END   
HET    YFD             48
HETNAM     YFD AMORFRUTIN 2
FORMUL      YFD    C18 H26 O4

RESIDUE   YFE     49
CONECT      CAB    4 CAR HAB1 HAB2 HAB3
CONECT      CAR    3 CAB  CAC  CAG
CONECT      CAC    4 CAR HAC1 HAC2 HAC3
CONECT      CAG    3 CAR  CAN  HAG
CONECT      CAN    4 CAG  CAX HAN1 HAN2
CONECT      CAX    3 CAN  CAW  CAU
CONECT      CAW    3 CAX  CAM  OAQ
CONECT      CAM    3 CAW  CAV  HAM
CONECT      OAQ    2 CAW  CAA
CONECT      CAA    4 OAQ HAA1 HAA2 HAA3
CONECT      CAU    3 CAX  OAF  CAY
CONECT      OAF    2 CAU  HAF
CONECT      CAY    3 CAU  CAS  CAV
CONECT      CAS    3 CAY  OAE  OAD
CONECT      OAE    2 CAS  HAE
CONECT      OAD    1 CAS
CONECT      CAV    3 CAM  CAY  CAP
CONECT      CAP    4 CAV  CAO HAP1 HAP2
CONECT      CAO    4 CAP  CAT HAO1 HAO2
CONECT      CAT    3 CAO  CAK  CAL
CONECT      CAK    3 CAT  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAL    3 CAT  CAJ  HAL
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      HAG    1 CAG
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 OAF
CONECT      HAE    1 OAE
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
END   
HET    YFE             49
HETNAM     YFE Amorfrutin 1
FORMUL      YFE    C21 H24 O4

RESIDUE   YFF     43
CONECT      F      1 CAP
CONECT      C1     3 O1   O2   CAK
CONECT      O1     2 C1   HO1
CONECT      O2     1 C1
CONECT      NAA    3 CAU HNAA HNAB
CONECT      NAC    2 CAV HNAC
CONECT      OAE    1 CAU
CONECT      OAF    1 CAW
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAJ    3 CAH  CAL  HAJ
CONECT      CAK    3 C1   CAI  CAX
CONECT      CAL    3 CAJ  CAX  HAL
CONECT      CAM    4 CAN  CAO  HAM HAMA
CONECT      CAN    4 CAM  NAR  HAN HANA
CONECT      CAO    4 CAM  CAZ  HAO HAOA
CONECT      CAP    4 F    CAV  HAP HAPA
CONECT      NAR    3 CAN  CAV HNAR
CONECT      NAS    3 CAW  CAZ HNAS
CONECT      CAU    3 NAA  OAE  CAZ
CONECT      CAV    3 NAC  CAP  NAR
CONECT      CAW    3 OAF  NAS  CAX
CONECT      CAX    3 CAK  CAL  CAW
CONECT      CAZ    4 CAO  NAS  CAU  HAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HNAC    1 NAC
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT     HNAS    1 NAS
CONECT      HAZ    1 CAZ
CONECT      HO1    1 O1
CONECT     HNAR    1 NAR
END   
HET    YFF             43
HETSYN     YFF o-F-amidine
HETNAM     YFF 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1
HETNAM   2 YFF -oxopentan-2-yl]carbamoyl}benzoic acid
FORMUL      YFF    C15 H19 F1 N4 O4

RESIDUE    YG     69
CONECT      N1     3 C2   C6   C12
CONECT      N2     2 C2   C11
CONECT      C2     3 N1   N2   N3
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   O6
CONECT      O6     1 C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 N1   C11  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      N20    3 C15  C21  HN2
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23 H241 H242 H243
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5''
CONECT      O5'    2 C5'  P
CONECT      P      4 O5'  OP1  OP2  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      HN2    1 N20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
END   
HET    YG              69
HETSYN     YG  Y-BASE; 1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9
HETSYN   2 YG  -DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-
HETSYN   3 YG  OXO-METHYL ESTER
HETNAM     YG  WYBUTOSINE
FORMUL      YG     C21 H29 N6 O12 P1

RESIDUE    YH      4
CONECT      Y      1 O1
CONECT      O1     3 Y    H1   H2
CONECT      H1     1 O1
CONECT      H2     1 O1
END   
HET    YH               4
HETNAM     YH  YTTRIUM ION, 1 WATER COORDINATED
FORMUL      YH     H2 O1 Y1 2+

RESIDUE   YHO     20
CONECT      O3     2 C3   HO3
CONECT      C3     4 O3   C2   C4   H3
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HO2
CONECT      C1     4 C2   N1   C5   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C4     4 C3   C5   O4   H4
CONECT      O4     2 C4   HO4
CONECT      HO3    1 O3
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
END   
HET    YHO             20
HETNAM     YHO (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol
FORMUL      YHO    C5 H11 N1 O3

RESIDUE   YI0     33
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C12  C16
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  O33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33 H341 H342 H343
CONECT      CL     1 C24
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    YI0             33
HETNAM     YI0 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]B
HETNAM   2 YI0 ENZENE-1,3-DIOL
FORMUL      YI0    C15 H11 Cl1 N2 O3 S1

RESIDUE   YI1     37
CONECT      FAG    1 CAE
CONECT      CAE    4 FAG  FAF  PAB  CAH
CONECT      FAF    1 CAE
CONECT      PAB    4 CAE  OAC  OAA  OAD
CONECT      OAC    1 PAB
CONECT      OAA    2 PAB  HAA
CONECT      OAD    2 PAB  HAD
CONECT      CAH    3 CAE  CAJ  CAI
CONECT      CAJ    3 CAH  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAI  CAN
CONECT      CAI    3 CAH  CAM  HAI
CONECT      CAN    3 CAM  CAQ  CAO
CONECT      CAQ    3 CAN  CAR  HAQ
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAP  CAT
CONECT      CAP    3 CAS  CAO  HAP
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAT    4 CAS  OAU HAT1 HAT2
CONECT      OAU    2 CAT  NAV
CONECT      NAV    4 OAU HAV1 HAV2 HAV3
xxCONECT      HAA    1 OAA
xxCONECT      HAD    1 OAD
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAQ    1 CAQ
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAV1    1 NAV
CONECT     HAV2    1 NAV
CONECT     HAV3    1 NAV
END   
HET    YI1             37
HETNAM     YI1 [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYA
HETNAM   2 YI1 ZANIUM
FORMUL      YI1    C14 H15 F2 N1 O4 P1 1+

RESIDUE   YI2     77
CONECT      C12    4 C13  C11  H1   H2
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C13  C15  C08  H3
CONECT      C15    4 C14  C16  H4   H5
CONECT      C16    3 C15  C17  H6
CONECT      C21    4 C20  H8   H9   H10
CONECT      C23    4 C24  S22  H11  H12
CONECT      C24    4 C23  C27  C26  O03
CONECT      C29    4 C27  H13  H14  H15
CONECT      C27    4 C24  C29  H16  H17
CONECT      C26    4 C24  C28  H18  H19
CONECT      C28    4 C26  H20  H21  H22
CONECT      O03    2 C24  H23
CONECT      S22    2 C23  C20
CONECT      C20    4 C21  S22  C17  H24
CONECT      C17    3 C13  C16  C20
CONECT      C18    4 C13  H26  H27  H28
CONECT      C11    4 C12  C09  H29  H30
CONECT      C09    4 C11  C08  H31  H32
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H33
CONECT      C06    3 C07  C05  H34
CONECT      C05    3 C06  C10  C04
CONECT      C10    4 C05  C01  H35  H36
CONECT      C01    4 C10  O01  C02  H37
CONECT      O01    2 C01  H38
CONECT      C04    4 C05  C03  H39  H40
CONECT      C03    4 C04  O02  C02  H41
CONECT      O02    2 C03  H42
CONECT      C02    3 C01  C03  C30
CONECT      C30    3 C02  C31  H43
CONECT      C31    4 C30  O04  H44  H45
CONECT      O04    2 C31  H46
CONECT      H1     1 C12
CONECT      H2     1 C12
CONECT      H3     1 C14
CONECT      H4     1 C15
CONECT      H5     1 C15
CONECT      H6     1 C16
CONECT      H8     1 C21
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C23
CONECT      H12    1 C23
CONECT      H13    1 C29
CONECT      H14    1 C29
CONECT      H15    1 C29
CONECT      H16    1 C27
CONECT      H17    1 C27
CONECT      H18    1 C26
CONECT      H19    1 C26
CONECT      H20    1 C28
CONECT      H21    1 C28
CONECT      H22    1 C28
CONECT      H23    1 O03
CONECT      H24    1 C20
CONECT      H26    1 C18
CONECT      H27    1 C18
CONECT      H28    1 C18
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C09
CONECT      H32    1 C09
CONECT      H33    1 C07
CONECT      H34    1 C06
CONECT      H35    1 C10
CONECT      H36    1 C10
CONECT      H37    1 C01
CONECT      H38    1 O01
CONECT      H39    1 C04
CONECT      H40    1 C04
CONECT      H41    1 C03
CONECT      H42    1 O02
CONECT      H43    1 C30
CONECT      H44    1 C31
CONECT      H45    1 C31
CONECT      H46    1 O04
END   
HET    YI2             77
HETNAM     YI2 (1R,2E,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)su
HETNAM   2 YI2 lfanyl]ethyl}-2-(2-hydroxyethylidene)-9,10-secoestra-5,
HETNAM   3 YI2 7,16-triene-1,3-diol
FORMUL      YI2    C28 H44 O4 S1

RESIDUE   YI3     85
CONECT      O03    2 C25  H1
CONECT      C25    4 O03  C26  C27  C24
CONECT      C26    4 C25  H2   H3   H4
CONECT      C27    4 C25  H5   H6   H7
CONECT      C24    4 C25  C23  H8   H9
CONECT      C23    4 C24  C22  H10  H11
CONECT      C22    4 C23  C20  H12  H13
CONECT      C20    4 C22  C21  C17  H14
CONECT      C21    4 C20  H15  H16  H17
CONECT      C17    4 C20  C16  C13  H18
CONECT      C16    4 C17  C15  H19  H20
CONECT      C15    4 C16  C14  H21  H22
CONECT      C14    4 C15  C13  C08  H23
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H24  H25  H26
CONECT      C12    4 C13  C11  H27  H28
CONECT      C11    4 C12  C09  H29  H30
CONECT      C09    4 C11  C28  C08  H31
CONECT      C28    4 C09  C29  H32  H33
CONECT      C29    4 C28  C30  H34  H35
CONECT      C30    4 C29  C31  H36  H37
CONECT      C31    4 C30  H38  H39  H40
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H41
CONECT      C06    3 C07  C05  H42
CONECT      C05    3 C06  C10  C04
CONECT      C10    4 C05  C01  H43  H44
CONECT      C04    4 C05  C03  H45  H46
CONECT      C03    4 C04  O02  C02  H47
CONECT      O02    2 C03  H48
CONECT      C02    4 C03  C01  H49  H50
CONECT      C01    4 C10  C02  O01  H51
CONECT      O01    2 C01  H52
CONECT      H1     1 O03
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C17
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C09
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H38    1 C31
CONECT      H39    1 C31
CONECT      H40    1 C31
CONECT      H41    1 C07
CONECT      H42    1 C06
CONECT      H43    1 C10
CONECT      H44    1 C10
CONECT      H45    1 C04
CONECT      H46    1 C04
CONECT      H47    1 C03
CONECT      H48    1 O02
CONECT      H49    1 C02
CONECT      H50    1 C02
CONECT      H51    1 C01
CONECT      H52    1 O01
END   
HET    YI3             85
HETNAM     YI3 (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-me
HETNAM   2 YI3 thylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      YI3    C30 H52 O3

RESIDUE   YI4     85
CONECT      O03    2 C25  H1
CONECT      C25    4 O03  C26  C27  C24
CONECT      C26    4 C25  H2   H3   H4
CONECT      C27    4 C25  H5   H6   H7
CONECT      C24    4 C25  C23  H8   H9
CONECT      C23    4 C24  C22  H10  H11
CONECT      C22    4 C23  C20  H12  H13
CONECT      C20    4 C22  C21  C17  H14
CONECT      C21    4 C20  H15  H16  H17
CONECT      C17    4 C20  C16  C13  H18
CONECT      C16    4 C17  C15  H19  H20
CONECT      C15    4 C16  C14  H21  H22
CONECT      C14    4 C15  C13  C08  H23
CONECT      C13    4 C17  C14  C18  C12
CONECT      C18    4 C13  H24  H25  H26
CONECT      C12    4 C13  C11  H27  H28
CONECT      C11    4 C12  C09  H29  H30
CONECT      C09    4 C11  C28  C08  H31
CONECT      C28    4 C09  C29  H32  H33
CONECT      C29    3 C28  C30  H35
CONECT      C30    3 C29  H36  H37
CONECT      C08    3 C14  C09  C07
CONECT      C07    3 C08  C06  H39
CONECT      C06    3 C07  C05  H40
CONECT      C05    3 C06  C10  C04
CONECT      C10    4 C05  C01  H41  H42
CONECT      C01    4 C10  O01  C02  H43
CONECT      O01    2 C01  H44
CONECT      C04    4 C05  C03  H45  H46
CONECT      C03    4 C04  O02  C02  H47
CONECT      O02    2 C03  H48
CONECT      C02    3 C01  C03  C32
CONECT      C32    3 C02  C33  H49
CONECT      C33    4 C32  O04  H50  H51
CONECT      O04    2 C33  H52
CONECT      H1     1 O03
CONECT      H2     1 C26
CONECT      H3     1 C26
CONECT      H4     1 C26
CONECT      H5     1 C27
CONECT      H6     1 C27
CONECT      H7     1 C27
CONECT      H8     1 C24
CONECT      H9     1 C24
CONECT      H10    1 C23
CONECT      H11    1 C23
CONECT      H12    1 C22
CONECT      H13    1 C22
CONECT      H14    1 C20
CONECT      H15    1 C21
CONECT      H16    1 C21
CONECT      H17    1 C21
CONECT      H18    1 C17
CONECT      H19    1 C16
CONECT      H20    1 C16
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C14
CONECT      H24    1 C18
CONECT      H25    1 C18
CONECT      H26    1 C18
CONECT      H27    1 C12
CONECT      H28    1 C12
CONECT      H29    1 C11
CONECT      H30    1 C11
CONECT      H31    1 C09
CONECT      H32    1 C28
CONECT      H33    1 C28
CONECT      H35    1 C29
CONECT      H36    1 C30
CONECT      H37    1 C30
CONECT      H39    1 C07
CONECT      H40    1 C06
CONECT      H41    1 C10
CONECT      H42    1 C10
CONECT      H43    1 C01
CONECT      H44    1 O01
CONECT      H45    1 C04
CONECT      H46    1 C04
CONECT      H47    1 C03
CONECT      H48    1 O02
CONECT      H49    1 C32
CONECT      H50    1 C33
CONECT      H51    1 C33
CONECT      H52    1 O04
END   
HET    YI4             85
HETNAM     YI4 (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-1
HETNAM   2 YI4 7-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-y
HETNAM   3 YI4 l)-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      YI4    C31 H50 O4

RESIDUE   YI5     37
CONECT      N1     2 N2   S1
CONECT      N2     2 N1   C3
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C7   S1
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C12  C16
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  OAN
CONECT      C14    3 C13  C15  O33
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  CL
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O30    2 C21  H30
CONECT      O33    2 C14  C34
CONECT      S1     2 N1   C4
CONECT      C34    4 O33 H341 H342 H343
CONECT      CL     1 C24
CONECT      CAB    4 OAN HAB1 HAB2 HAB3
CONECT      OAN    2 C13  CAB
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H29    1 O29
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
END   
HET    YI5             37
HETNAM     YI5 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-
HETNAM   2 YI5 YL]BENZENE-1,3-DIOL
FORMUL      YI5    C16 H13 Cl1 N2 O4 S1

RESIDUE   YIN     47
CONECT      C1     3 C2   C6   C10
CONECT      N1     3 N4   C10  C11
CONECT      O1     2 C7   C17
CONECT      BR1    1 C4
CONECT      C2     3 C1   C3   H2
CONECT      N2     3 C8   C11  HN2
CONECT      BR2    1 C23
CONECT      C3     3 C2   C4   H3
CONECT      N3     2 C11  C12
CONECT      C4     3 BR1  C3   C5
CONECT      N4     2 N1   C8
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 O1   C9   C20  H7
CONECT      C8     3 N2   N4   H8
CONECT      C9     3 C7   C10  C12
CONECT      C10    4 C1   N1   C9   H10
CONECT      C11    3 N1   N2   N3
CONECT      C12    3 N3   C9   C18
CONECT      C13    3 C14  C18  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 O1   C16  C18
CONECT      C18    3 C12  C13  C17
CONECT      C19    3 C20  C24  H19
CONECT      C20    3 C7   C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 BR2  C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      HN2    1 N2
CONECT      H10    1 C10
END   
HET    YIN             47
HETSYN     YIN chromenotriazolopyrimidine 1
HETNAM     YIN (6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno
HETNAM   2 YIN [4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
FORMUL      YIN    C24 H16 Br2 N4 O1

RESIDUE   YIO     24
CONECT      C1     4 C2   O5   S1   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H61C H62C
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O6     2 C6   HO6
CONECT      S1     2 C1   HS1
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HO6    1 O6
CONECT      HS1    1 S1
END   
HET    YIO             24
HETNAM     YIO (2R,3R,4S,5R,6S)-2-(HYDROXYMETHYL)-6-SULFANYL-OXANE-3,4
HETNAM   2 YIO ,5-TRIOL
FORMUL      YIO    C6 H12 O5 S1

RESIDUE   YIQ     47
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAV    3 CAU  NAG  CAW
CONECT      NAG    3 CAV  CAZ  HAG
CONECT      CAZ    3 NAG  CBA  HAZ
CONECT      CBA    3 CAZ  CAW  HBA
CONECT      CAW    3 CAV  CBA  CAX
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAX  CAT  HAY
CONECT      CAT    3 CAU  CAY  NAF
CONECT      NAF    3 CAT  CAS  HAF
CONECT      CAS    3 NAF  OBB  CAQ
CONECT      OBB    1 CAS
CONECT      CAQ    3 CAS  NAE  CAR
CONECT      NAE    3 CAQ  CAN  HAE
CONECT      CAR    3 CAQ  CAO  HAR
CONECT      CAO    3 CAR  CAP  CAN
CONECT      CAP    3 CAO  CAK  HAP
CONECT      CAN    3 NAE  CAO  CAM
CONECT      CAM    3 CAN  CAL  HAM
CONECT      CAL    3 CAM  CAK  HAL
CONECT      CAK    3 CAP  CAL  CAI
CONECT      CAI    3 CAK  CAJ  NAD
CONECT      CAJ    4 CAI HAJ1 HAJ2 HAJ3
CONECT      NAD    2 CAI  NAC
CONECT      NAC    3 NAD  CAH  HAC
CONECT      CAH    3 NAC  NAB  NAA
CONECT      NAB    3 CAH HAB1 HAB2
CONECT      NAA    2 CAH  HAA
CONECT      HAU    1 CAU
CONECT      HAG    1 NAG
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAF    1 NAF
CONECT      HAE    1 NAE
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAJ3    1 CAJ
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAA    1 NAA
CONECT      HAC    1 NAC
END   
HET    YIQ             47
HETNAM     YIQ (E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6
HETNAM   2 YIQ -YL)-1H-INDOLE-2-CARBOXAMIDE
FORMUL      YIQ    C20 H19 N7 O1

RESIDUE   YIR     49
CONECT      NAA    3 CAM  OBB  OBC
CONECT      NAB    3 CAL  CAO HNAB
CONECT      NAC    3 CAP  CAQ HNAC
CONECT      NAD    2 NAE  CAZ
CONECT      NAE    3 NAD  CBA  HAE
CONECT      NAF    3 CBA H1AF H2AF
CONECT      NAG    2 CBA  HAG
CONECT      CAH    3 CAI  CAM  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 CAJ  CAL  CAN
CONECT      CAL    3 NAB  CAK  CAM
CONECT      CAM    3 NAA  CAH  CAL
CONECT      CAN    3 CAK  CAO  HAN
CONECT      CAO    3 NAB  CAN  CAP
CONECT      CAP    3 NAC  CAO  OBD
CONECT      CAQ    3 NAC  CAR  CAV
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  CAW
CONECT      CAT    3 CAS  CAU  CAZ
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAW    4 CAS  CAX H1AW H2AW
CONECT      CAX    4 CAW  CAY H1AX H2AX
CONECT      CAY    4 CAX  CAZ H1AY H2AY
CONECT      CAZ    3 NAD  CAT  CAY
CONECT      CBA    3 NAE  NAF  NAG
CONECT      OBB    1 NAA
CONECT      OBC    1 NAA
CONECT      OBD    1 CAP
CONECT     HNAB    1 NAB
CONECT     HNAC    1 NAC
CONECT     H1AF    1 NAF
CONECT     H2AF    1 NAF
CONECT      HAG    1 NAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     H1AW    1 CAW
CONECT     H2AW    1 CAW
CONECT     H1AX    1 CAX
CONECT     H2AX    1 CAX
CONECT     H1AY    1 CAY
CONECT     H2AY    1 CAY
CONECT      HAE    1 NAE
END   
HET    YIR             49
HETNAM     YIR (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRON
HETNAM   2 YIR APHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
FORMUL      YIR    C20 H19 N7 O3

RESIDUE   YIS     82
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   C5
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     4 C2  H41C H42C H43C
CONECT      C5     3 C2   C6   N40
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   N8   N39
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   O10  N11
CONECT      O10    1 C9
CONECT      N11    3 C9   C12  H11
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  S19
CONECT      S19    2 C18  C20
CONECT      C20    3 S19  C21  C38
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  N37
CONECT      N24    2 C23  N25
CONECT      N25    2 N24  C26
CONECT      C26    3 N25  C27  N37
CONECT      C27    3 C26  C28  C32
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C27  C31  S33
CONECT      S33    2 C32  C34
CONECT      C34    4 S33  C35 H341 H342
CONECT      C35    4 C34  O36 H351 H352
CONECT      O36    2 C35  H36
CONECT      N37    3 C23  C26  C38
CONECT      C38    3 C20  N37  H38
CONECT      N39    3 C7   N40  C41
CONECT      N40    2 C5   N39
CONECT      C41    3 N39  C42  C48
CONECT      C42    3 C41  C43  H42
CONECT      C43    3 C42  C44  H43
CONECT      C44    3 C43  O45  C46
CONECT      O45    2 C44  H45
CONECT      C46    3 C44  CL   C48
CONECT      CL     1 C46
CONECT      C48    3 C41  C46  H48
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT     H43C    1 C4
CONECT      H6     1 C6
CONECT      H8     1 N8
CONECT      H11    1 N11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H38    1 C38
CONECT      H22    1 C22
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT      H36    1 O36
CONECT      H42    1 C42
CONECT      H48    1 C48
CONECT      H43    1 C43
CONECT      H45    1 O45
END   
HET    YIS             82
HETNAM     YIS 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol
HETNAM   2 YIS -5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,
HETNAM   3 YIS 2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
FORMUL      YIS    C35 H34 Cl1 N7 O3 S2

RESIDUE   YIT     53
CONECT      NAA    3 CAI  CAM  HAA
CONECT      CAI    3 NAA  CAH  CAJ
CONECT      CAH    3 CAI  CAG  HAH
CONECT      CAG    3 CAH  CAL  HAG
CONECT      CAL    3 CAG  OBB  CAK
CONECT      OBB    2 CAL  CAO
CONECT      CAO    4 OBB HAO1 HAO2 HAO3
CONECT      CAK    3 CAL  CAJ  HAK
CONECT      CAJ    3 CAI  CAK  CAN
CONECT      CAN    3 CAJ  CAM  HAN
CONECT      CAM    3 NAA  CAN  CAP
CONECT      CAP    3 CAM  OBC  NAB
CONECT      OBC    1 CAP
CONECT      NAB    3 CAP  CAQ  HAB
CONECT      CAQ    3 NAB  CAV  CAR
CONECT      CAV    3 CAQ  CAU  HAV
CONECT      CAU    3 CAV  CAT  HAU
CONECT      CAR    3 CAQ  CAS  HAR
CONECT      CAS    3 CAR  CAT  HAS
CONECT      CAT    3 CAU  CAS  CAW
CONECT      CAW    3 CAT  CAX  NAC
CONECT      CAX    4 CAW  CAZ HAX1 HAX2
CONECT      CAZ    4 CAX  CBA HAZ1 HAZ2
CONECT      CBA    4 CAZ HBA1 HBA2 HBA3
CONECT      NAC    2 CAW  NAD
CONECT      NAD    3 NAC  CAY  HAD
CONECT      CAY    3 NAD  NAF  NAE
CONECT      NAF    2 CAY  HAF
CONECT      NAE    3 CAY HAE1 HAE2
CONECT      HAA    1 NAA
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAK    1 CAK
CONECT      HAF    1 NAF
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAO3    1 CAO
CONECT      HAN    1 CAN
CONECT      HAB    1 NAB
CONECT      HAV    1 CAV
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
CONECT      HAS    1 CAS
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBA3    1 CBA
CONECT      HAD    1 NAD
CONECT     HAE1    1 NAE
CONECT     HAE2    1 NAE
END   
HET    YIT             53
HETNAM     YIT N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-m
HETNAM   2 YIT ethoxy-1H-indole-2-carboxamide
FORMUL      YIT    C21 H24 N6 O2

RESIDUE   YIV     18
CONECT      C      3 N    O1   H
CONECT      N      3 C    C1   HN
CONECT      C1     4 N    C2   H1   H1A
CONECT      O1     1 C
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   H4   H4A  H4B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H      1 C
CONECT      HN     1 N
END   
HET    YIV             18
HETNAM     YIV N-butylformamide
FORMUL      YIV    C5 H11 N1 O1

RESIDUE   YIW     72
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   C3   C4   H2
CONECT      C3     4 C2  H31C H32C H33C
CONECT      C4     3 C2   N5   N39
CONECT      N5     2 C4   N6
CONECT      N6     2 N5   C7
CONECT      C7     3 N6   C8   N39
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   S11  C38
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  C18
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C20  H19
CONECT      C20    3 N19  O21  N22
CONECT      O21    1 C20
CONECT      N22    3 C20  C23  H22
CONECT      C23    3 N22  C24  N27
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  N26  C34
CONECT      N26    2 C25  N27
CONECT      N27    3 C23  N26  C28
CONECT      C28    3 N27  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      C34    4 C25  C35  C36  C37
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C34 H371 H372 H373
CONECT      C38    3 C10  N39  H38
CONECT      N39    3 C4   C7   C38
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H2     1 C2
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT     H33C    1 C3
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H38    1 C38
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H22    1 N22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H19    1 N19
CONECT      H24    1 C24
CONECT      H29    1 C29
CONECT      H33    1 C33
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
END   
HET    YIW             72
HETNAM     YIW 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-m
HETNAM   2 YIW ethylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}
HETNAM   3 YIW benzyl)urea
FORMUL      YIW    C30 H33 N7 O1 S1

RESIDUE   YIX     49
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     4 C1   N3  H21C H22C
CONECT      N3     3 C2   C4   H3
CONECT      C4     3 N3   O5   N6
CONECT      O5     1 C4
CONECT      N6     3 C4   C7   H6
CONECT      C7     4 N6   C8  H71C H72C
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  S14
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  C16  C26
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  N19  N25
CONECT      N19    2 C18  N20
CONECT      N20    2 N19  C21
CONECT      C21    3 N20  C22  N25
CONECT      C22    4 C21  C23  C24  H22
CONECT      C23    4 C22 H231 H232 H233
CONECT      C24    4 C22 H241 H242 H243
CONECT      N25    3 C18  C21  C26
CONECT      C26    3 C15  N25  H26
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT      H3     1 N3
CONECT      H6     1 N6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H26    1 C26
CONECT      H17    1 C17
CONECT      H22    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    YIX             49
HETSYN     YIX CE-159167
HETNAM     YIX 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]p
HETNAM   2 YIX yridin-6-yl]sulfanyl}benzyl)urea
FORMUL      YIX    C19 H23 N5 O1 S1

RESIDUE   YIY     57
CONECT      CAR    3 CAO  NBG  HAR
CONECT      CAO    3 CAR  C18  HAO
CONECT      NBG    2 CAR  CAT
CONECT      CAT    3 NBG  CAQ  HAT
CONECT      CAQ    3 CAT  OAY  C18
CONECT      OAY    2 CAQ  CBC
CONECT      CBC    3 OAY  CAJ  CAK
CONECT      CAJ    3 CBC  CAH  HAJ
CONECT      CAH    3 CAJ  CBB  HAH
CONECT      CAK    3 CBC  CAI  HAK
CONECT      CAI    3 CAK  CBB  HAI
CONECT      CBB    3 CAH  CAI  NAV
CONECT      NAV    3 CBB  CAZ  HAV
CONECT      CAZ    3 NAV  OAE  NAW
CONECT      OAE    1 CAZ
CONECT      NAW    2 CAZ  CBE
CONECT      CBE    3 NAW  CAN  NBH
CONECT      CAN    3 CBE  CBF  HAN
CONECT      CBF    3 CAN  CBI  NAU
CONECT      CBI    4 CBF  CAD  CAB  CAC
CONECT      CAD    4 CBI HAD1 HAD2 HAD3
CONECT      CAB    4 CBI HAB1 HAB2 HAB3
CONECT      CAC    4 CBI HAC1 HAC2 HAC3
CONECT      NAU    3 CBF  NBH  HAU
CONECT      NBH    3 CBE  NAU  CBD
CONECT      CBD    3 NBH  CAL  CAM
CONECT      CAL    3 CBD  CAF  HAL
CONECT      CAF    3 CAL  CBA  HAF
CONECT      C18    3 CAO  CAQ  H18
CONECT      CBA    3 CAF  CAG  HBA
CONECT      F32    1 CAG
CONECT      CAG    3 CBA  F32  CAM
CONECT      CAM    3 CBD  CAG  HAM
CONECT      HAR    1 CAR
CONECT      HAO    1 CAO
CONECT      H18    1 C18
CONECT      HAT    1 CAT
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAV    1 NAV
CONECT      HAN    1 CAN
CONECT      HAU    1 NAU
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAD3    1 CAD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAF    1 CAF
CONECT      HBA    1 CBA
END   
HET    YIY             57
HETNAM     YIY (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YL
HETNAM   2 YIY IDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
FORMUL      YIY    C25 H24 F1 N5 O2

RESIDUE   YJ2     60
CONECT      C1     4 N2   C5   C6   H1
CONECT      N2     3 C1   C3   C21
CONECT      C3     4 N2   C4  H31C H32C
CONECT      C4     4 C3   C5   S8   H4
CONECT      C5     4 C1   C4  H51C H52C
CONECT      C6     3 C1   O7   N16
CONECT      O7     1 C6
CONECT      S8     4 C4   C9   O33  O34
CONECT      C9     3 S8   C10  C14
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      CL1    1 C10
CONECT      N16    3 C6   C17  H16
CONECT      C17    4 N16  C18  C19  C20
CONECT      C18    3 C17  N35  H44
CONECT      C19    4 C17  C20 H191 H192
CONECT      C20    4 C17  C19 H201 H202
CONECT      C21    3 N2   O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  C31  C32
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H36
CONECT      C26    3 C25  C27  H37
CONECT      C27    3 C26  C28  BR3
CONECT      C28    3 C27  C29  H38
CONECT      C29    3 C24  C28  H39
CONECT      BR3    1 C27
CONECT      C31    4 C23  C32  H40  H41
CONECT      C32    4 C23  C31  H42  H43
CONECT      O33    1 S8
CONECT      O34    1 S8
CONECT      N35    2 C18  H35
CONECT      H36    1 C25
CONECT      H37    1 C26
CONECT      H38    1 C28
CONECT      H39    1 C29
CONECT      H40    1 C31
CONECT      H41    1 C31
CONECT      H42    1 C32
CONECT      H43    1 C32
CONECT      H44    1 C18
CONECT      H1     1 C1
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H4     1 C4
CONECT      H16    1 N16
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT      H35    1 N35
END   
HET    YJ2             60
HETNAM     YJ2 (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-C
HETNAM   2 YJ2 HLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRR
HETNAM   3 YJ2 OLIDINE-2-CARBOXAMIDE
FORMUL      YJ2    C25 H25 Br1 Cl1 N3 O4 S1

RESIDUE   YJ8     60
CONECT      C1     4 N2   C5   C6   H1
CONECT      N2     3 C1   C3   C21
CONECT      C3     4 N2   C4   H3   H3A
CONECT      C4     4 C3   C5   S8   H4
CONECT      C5     4 C1   C4   H5   H5A
CONECT      C6     3 C1   O7   N16
CONECT      O7     1 C6
CONECT      S8     4 C4   C9   O33  O34
CONECT      C9     3 S8   C10  C14
CONECT      C10    3 C9   C11  CL
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      CL     1 C10
CONECT      N16    3 C6   C17 HN16
CONECT      C17    4 N16  C18  C19  C20
CONECT      C18    3 C17  N35  H18
CONECT      C19    4 C17  C20  H19 H19A
CONECT      C20    4 C17  C19  H20 H20A
CONECT      C21    3 N2   O22  C23
CONECT      O22    1 C21
CONECT      C23    4 C21  C24  C31  C32
CONECT      C24    3 C23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  I30
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT      I30    1 C27
CONECT      C31    4 C23  C32  H31 H31A
CONECT      C32    4 C23  C31  H32 H32A
CONECT      O33    1 S8
CONECT      O34    1 S8
CONECT      N35    2 C18  H35
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN16    1 N16
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H35    1 N35
CONECT      H18    1 C18
END   
HET    YJ8             60
HETNAM     YJ8 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy
HETNAM   2 YJ8 clopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrr
HETNAM   3 YJ8 olidine-2-carboxamide
FORMUL      YJ8    C25 H25 Cl1 I1 N3 O4 S1

RESIDUE   YJ9     63
CONECT      C1     4 C2   N10  C13  H1
CONECT      C2     3 C1   N3   O6
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   C5   C7   C8
CONECT      C5     3 C4   N9   H5
CONECT      O6     1 C2
CONECT      C7     4 C4   C8   H7   H7A
CONECT      C8     4 C4   C7   H8   H8A
CONECT      N9     2 C5   H9
CONECT      N10    3 C1   C11  C24
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    4 C11  C13  S14  H12
CONECT      C13    4 C1   C12  H13 H13A
CONECT      S14    4 C12  C15  O22  O23
CONECT      C15    3 S14  C16  C20
CONECT      C16    3 C15  C17  CL
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C15  C19  H20
CONECT      CL     1 C16
CONECT      O22    1 S14
CONECT      O23    1 S14
CONECT      C24    3 N10  O25  C27
CONECT      O25    1 C24
CONECT      C26    4 C27  C28  H26 H26A
CONECT      C27    4 C24  C26  C28  C33
CONECT      C28    4 C26  C27  H28 H28A
CONECT      C29    3 C30  C34  H29
CONECT      C30    3 C29  C31  C35
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C27  C32  C34
CONECT      C34    3 C29  C33  H34
CONECT      C35    4 C30  F36  F37  F38
CONECT      F36    1 C35
CONECT      F37    1 C35
CONECT      F38    1 C35
CONECT      H1     1 C1
CONECT      HN3    1 N3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H34    1 C34
CONECT      H5     1 C5
CONECT      H9     1 N9
END   
HET    YJ9             63
HETNAM     YJ9 (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cy
HETNAM   2 YJ9 clopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]
HETNAM   3 YJ9 carbonyl-pyrrolidine-2-carboxamide
FORMUL      YJ9    C26 H25 Cl1 F3 N3 O4 S1

RESIDUE   YJC     60
CONECT      S1     4 C4   C7   O18  O19
CONECT      N2     3 C5   C6   C8
CONECT      CL2    1 C23
CONECT      C3     4 C5   C11  C12  C17
CONECT      CL3    1 C27
CONECT      C4     4 S1   C8   C9   H4
CONECT      C5     3 N2   C3   O22
CONECT      C6     4 N2   C9   C10  H6
CONECT      C7     3 S1   C23  C29
CONECT      C8     4 N2   C4   H8   H8A
CONECT      C9     4 C4   C6   H9   H9A
CONECT      C10    3 C6   N14  O24
CONECT      C11    4 C3   C12  H11 H11A
CONECT      C12    4 C3   C11  H12 H12A
CONECT      C13    4 N14  C15  C20  C21
CONECT      N14    3 C10  C13 HN14
CONECT      C15    3 C13  N16  H15
CONECT      N16    2 C15 HN16
CONECT      C17    3 C3   C25  C26
CONECT      O18    1 S1
CONECT      O19    1 S1
CONECT      C20    4 C13  C21  H20 H20A
CONECT      C21    4 C13  C20  H21 H21A
CONECT      O22    1 C5
CONECT      C23    3 CL2  C7   C33
CONECT      O24    1 C10
CONECT      C25    3 C17  C30  H25
CONECT      C26    3 C17  C31  H26
CONECT      C27    3 CL3  C30  C31
CONECT      C29    3 C7   C34  H29
CONECT      C30    3 C25  C27  H30
CONECT      C31    3 C26  C27  H31
CONECT      C33    3 C23  C35  H33
CONECT      C34    3 C29  C35  H34
CONECT      C35    3 C33  C34  H35
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN14    1 N14
CONECT      H15    1 C15
CONECT     HN16    1 N16
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
END   
HET    YJC             60
HETNAM     YJC (4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-
HETNAM   2 YJC chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropy
HETNAM   3 YJC l}-L-prolinamide
FORMUL      YJC    C25 H25 Cl2 N3 O4 S1

RESIDUE   YJD     36
CONECT      CA     3 CB   CF   O4
CONECT      CB     3 CA   CC   HB
CONECT      CC     3 CB   CD   HC
CONECT      CD     3 CC   CE   N13
CONECT      CE     3 CD   CF   HE
CONECT      CF     3 CA   CE   HF
CONECT      N1     2 C6   C2
CONECT      C6     3 N1   O2   N13
CONECT      O2     2 C6   C20
CONECT      O4     2 CA   H4
CONECT      C2     3 N1   C3   C10
CONECT      C3     3 C2   C7   H3
CONECT      C7     3 C3   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C20    4 O2   C11  C13  H20
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C2   C9   N13
CONECT      C11    4 C20 H111 H112 H113
CONECT      N13    3 CD   C6   C10
CONECT      C13    4 C20 H131 H132 H133
CONECT      HB     1 CB
CONECT      HF     1 CF
CONECT      H4     1 O4
CONECT      HC     1 CC
CONECT      HE     1 CE
CONECT      H20    1 C20
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H133    1 C13
END   
HET    YJD             36
HETNAM     YJD 4-(2-PROPAN-2-YLOXYBENZIMIDAZOL-1-YL)PHENOL
FORMUL      YJD    C16 H16 N2 O2

RESIDUE   YJW     33
CONECT      N2     2 C3   O11
CONECT      C3     3 N2   C4   C6
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C8   O11
CONECT      C6     3 C3   C21  C25
CONECT      C7     3 C4   C12  C16
CONECT      C8     4 C5  H81C H82C H83C
CONECT      C12    3 C7   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C7   C15  H16
CONECT      C21    3 C6   C22  O30
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  O29
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C6   C24  H25
CONECT      O29    2 C23  H29
CONECT      O11    2 N2   C5
CONECT      O30    2 C21  H30
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H22    1 C22
CONECT      H30    1 O30
CONECT      H24    1 C24
CONECT      H29    1 O29
END   
HET    YJW             33
HETNAM     YJW 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL
FORMUL      YJW    C16 H13 N1 O3

RESIDUE   YJX     37
CONECT      C15    3 C19  C8   H15
CONECT      C19    3 C15  C14  H19
CONECT      C8     3 C15  C3   H8
CONECT      C14    3 C19  C7   H14
CONECT      C20    3 C22  C17  H20
CONECT      C22    3 C20  N23  H22
CONECT      C21    3 C18  N23  H21
CONECT      C3     3 C8   C7   C1
CONECT      C7     3 C14  C3   C9
CONECT      C17    3 C20  C18  N11
CONECT      C18    3 C21  C17  N12
CONECT      C5     3 C2   N11  N12
CONECT      C1     3 C3   C2   N4
CONECT      C9     3 C7   N4   O16
CONECT      C2     3 C5   C1   C6
CONECT      C6     4 C2   C13 H61C H62C
CONECT      C13    4 C6   C10 H131 H132
CONECT      C10    4 C13  N4  H101 H102
CONECT      N23    2 C22  C21
CONECT      N11    2 C17  C5
CONECT      N12    3 C18  C5   H12
CONECT      N4     3 C1   C9   C10
CONECT      O16    1 C9
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H12    1 N12
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H101    1 C10
CONECT     H102    1 C10
END   
HET    YJX             37
HETNAM     YJX 1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1
HETNAM   2 YJX -a]isoindol-6(2H)-one
FORMUL      YJX    C18 H14 N4 O1

RESIDUE   YK9     34
CONECT      C15    3 C19  C8   H15
CONECT      C19    3 C15  C14  H19
CONECT      C8     3 C15  C3   H8
CONECT      C14    3 C19  C7   H14
CONECT      C20    3 C22  C17  H20
CONECT      C22    3 C20  N23  H22
CONECT      C21    3 C18  N23  H21
CONECT      C3     3 C8   C7   C1
CONECT      C7     3 C14  C3   C9
CONECT      C17    3 C20  C18  N11
CONECT      C18    3 C21  C17  N12
CONECT      C5     3 C2   N11  N12
CONECT      C1     3 C3   C2   C30
CONECT      C9     3 C7   C30  O16
CONECT      C2     3 C5   C1   C6
CONECT      C6     3 C2   C13  H6
CONECT      C13    3 C6   C10  H13
CONECT      C10    3 C13  C30  H10
CONECT      N23    2 C22  C21
CONECT      N11    3 C17  C5   H11
CONECT      C30    3 C1   C9   C10
CONECT      N12    2 C18  C5
CONECT      O16    1 C9
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H11    1 N11
CONECT      H6     1 C6
CONECT      H13    1 C13
CONECT      H10    1 C10
END   
HET    YK9             34
HETNAM     YK9 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE
FORMUL      YK9    C19 H11 N3 O1

RESIDUE   YKB     49
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   C9   N23  H7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N15  N16
CONECT      N15    2 C14  C18
CONECT      N16    3 C14  C17  H16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 N15  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C7   C24  H23
CONECT      C24    3 N23  C25  O26
CONECT      C25    4 C24  C27 H251 H252
CONECT      O26    1 C24
CONECT      C27    4 C25  C28 H271 H272
CONECT      C28    3 C27  O29  N30
CONECT      O29    1 C28
CONECT      N30    3 C28 H301 H302
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H23    1 N23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 N30
CONECT     H302    1 N30
END   
HET    YKB             49
HETNAM     YKB N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-S
HETNAM   2 YKB UCCINAMIDE
FORMUL      YKB    C23 H19 N5 O2

RESIDUE   YKC     48
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     4 C6   C9   N23  H7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      C14    3 C13  N15  N16
CONECT      N15    2 C14  C18
CONECT      N16    3 C14  C17  H16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 N15  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C7   C24  H23
CONECT      C24    3 N23  C25  O26
CONECT      C25    3 C24  C27  C40
CONECT      O26    1 C24
CONECT      C27    3 C25  C28  H27
CONECT      C28    3 C27  N30  H28
CONECT      C40    3 C25  C60  H40
CONECT      N30    2 C28  C60
CONECT      C60    3 C40  N30  H60
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H23    1 N23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT      H40    1 C40
CONECT      H28    1 C28
CONECT      H60    1 C60
END   
HET    YKC             48
HETNAM     YKC N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-IS
HETNAM   2 YKC ONICOTINAMIDE
FORMUL      YKC    C25 H17 N5 O1

RESIDUE   YKE     54
CONECT      C1     3 C2   C4   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C6   H3
CONECT      C4     3 C1   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C3   C5   C7
CONECT      C7     3 C6   C9   N23
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C7   C8   C10
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    4 C8   C12  C14  H13
CONECT      C14    3 C13  N15  N16
CONECT      N15    2 C14  C18
CONECT      N16    3 C14  C17  H16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 N15  C17  C19
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C17  N21  H22
CONECT      N23    3 C7   C24  H23
CONECT      C24    3 N23  C25  O26
CONECT      C25    3 C24  C27  C30
CONECT      O26    1 C24
CONECT      C27    3 C25  C29  H27
CONECT      C28    3 C29  C31  H28
CONECT      C29    3 C27  C28  H29
CONECT      C30    3 C25  C31  C35
CONECT      C31    3 C28  C30  N32
CONECT      N32    2 C31  C33
CONECT      C33    3 N32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C30  C34  H35
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H23    1 N23
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H16    1 N16
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H28    1 C28
CONECT      H35    1 C35
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    YKE             54
HETNAM     YKE N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-
HETNAM   2 YKE yl]quinoline-5-carboxamide
FORMUL      YKE    C29 H19 N5 O1

RESIDUE   YKI     52
CONECT      C1     3 N1   C3   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C6   H2
CONECT      N2     3 C4   C6   HN2
CONECT      C3     3 C1   C5   H3
CONECT      N3     2 C4   C5
CONECT      C4     3 N2   N3   C7
CONECT      N4     3 C11  C16  HN4
CONECT      C5     3 C3   N3   C6
CONECT      N5     2 C15  C26
CONECT      C6     3 C2   N2   C5
CONECT      N6     3 C26  C27  HN6
CONECT      C7     3 C4   C10  C18
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C7   C9   H10
CONECT      C11    3 N4   C12  O13
CONECT      C12    3 C11  C14  C25
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 N5   C14  H15
CONECT      C16    4 N4   C17  C19  H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C7   C17  C20
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C12  C26  C28
CONECT      C26    3 N5   N6   C25
CONECT      C27    3 N6   C28  H27
CONECT      C28    3 C25  C27  H28
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H27    1 C27
CONECT      H28    1 C28
CONECT      HN2    1 N2
CONECT      HN6    1 N6
END   
HET    YKI             52
HETNAM     YKI 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMI
HETNAM   2 YKI DAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE
FORMUL      YKI    C27 H18 N6 O1

RESIDUE   YKJ     50
CONECT      C1     3 N1   C3   H1
CONECT      N1     2 C1   C2
CONECT      C2     3 N1   C6   H2
CONECT      N2     3 C4   C6   HA
CONECT      C3     3 C1   C5   H3
CONECT      N3     2 C4   C5
CONECT      C4     3 N2   N3   C7
CONECT      N4     3 C11  C16  H4
CONECT      C5     3 C3   N3   C6
CONECT      N5     2 C15  C26
CONECT      C6     3 C2   N2   C5
CONECT      N6     3 C26 H61N H62N
CONECT      C7     3 C4   C10  C18
CONECT      C8     3 C9   C17  H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C7   C9   H10
CONECT      C11    3 N4   C12  O13
CONECT      C12    3 C11  C14  C25
CONECT      O13    1 C11
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 N5   C14  H15
CONECT      C16    4 N4   C17  C19  H16
CONECT      C17    3 C8   C16  C18
CONECT      C18    3 C7   C17  C20
CONECT      C19    3 C16  C20  C24
CONECT      C20    3 C18  C19  C21
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      C25    3 C12  C26  H25
CONECT      C26    3 N5   N6   C25
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H2     1 C2
CONECT      HA     1 N2
CONECT      H4     1 N4
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H61N    1 N6
CONECT     H62N    1 N6
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H14    1 C14
CONECT      H25    1 C25
CONECT      H24    1 C24
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
END   
HET    YKJ             50
HETNAM     YKJ 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUORE
HETNAM   2 YKJ N-9-YL]-ISONICOTINAMIDE
FORMUL      YKJ    C25 H18 N6 O1

RESIDUE   YKN     29
CONECT      F10    1 C9
CONECT      C9     4 F10  F11  S12  C8
CONECT      F11    1 C9
CONECT      S12    2 C9   C13
CONECT      C13    3 S12  N15  N20
CONECT      N15    2 C13  C16
CONECT      C16    3 N15  C17  C18
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    3 C16  C19  H18
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C13  C19
CONECT      C8     3 C9   N7   O14
CONECT      N7     2 C8   C6
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C6   C2   O14
CONECT      O14    2 C8   C1
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    YKN             29
HETNAM     YKN 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOX
HETNAM   2 YKN AZOLE
FORMUL      YKN    C13 H9 F2 N3 O1 S1

RESIDUE   YKR     38
CONECT      C1     4 O1   C2   O5   H1
CONECT      O1     2 C1   H7
CONECT      C2     4 C1   N2   C3   H2
CONECT      N2     3 C2   HN2 HN2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   HO3
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   CAU
CONECT      C5     4 C4   O5   C6   H5
CONECT      O5     2 C1   C5
CONECT      C6     4 C5   O6   H6   H6A
CONECT      O6     2 C6   HO6
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CAU  CBC
CONECT      CAP    3 CAN  CBC  HAP
CONECT      CAU    4 O4   CAO  HAU HAUA
CONECT      CBC    3 CAO  CAP  HBC
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT     HN2A    1 N2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HO6    1 O6
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAP    1 CAP
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HBC    1 CBC
CONECT      H7     1 O1
END   
HET    YKR             38
HETNAM     YKR 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranose
FORMUL      YKR    C13 H19 N1 O5

RESIDUE   YLL     27
CONECT      O5     2 C7   H5
CONECT      C7     4 O5   C5   C1   H7
CONECT      C5     4 C7   C6   C4   HA
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HB
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HC
CONECT      C2     4 C3   O2   C1   H2
CONECT      O2     2 C2   HD
CONECT      C1     4 C7   C2   OXT  H1
CONECT      OXT    2 C1   HXT
CONECT      H5     1 O5
CONECT      H7     1 C7
CONECT      HA     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H4     1 C4
CONECT      H6     1 O6
CONECT      HB     1 O4
CONECT      H3     1 C3
CONECT      HC     1 O3
CONECT      H2     1 C2
CONECT      HD     1 O2
CONECT      HXT    1 OXT
CONECT      H1     1 C1
END   
HET    YLL             27
HETNAM     YLL (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,
HETNAM   2 YLL 4,5-PENTOL
FORMUL      YLL    C7 H14 O6

RESIDUE   YLO     53
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  C07
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  C06  O08
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C02  C06  H07
CONECT      O08    2 C05  C09
CONECT      C09    4 O08  C10 H091 H092
CONECT      C10    4 C09  N11 H101 H102
CONECT      N11    3 C10  C12  C19
CONECT      C12    3 N11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  N18
CONECT      N18    2 C17  C19
CONECT      C19    3 N11  N18  S20
CONECT      S20    2 C19  C21
CONECT      C21    4 S20  C22 H211 H212
CONECT      C22    4 C21  O23 H221 H222
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  C29
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  H28
CONECT      C29    3 C24  C28  H29
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT      H07    1 C07
CONECT      H04    1 C04
CONECT      H06    1 C06
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H25    1 C25
CONECT      H29    1 C29
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H28    1 C28
END   
HET    YLO             53
HETNAM     YLO 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)
HETNAM   2 YLO BENZIMIDAZOLE
FORMUL      YLO    C24 H24 N2 O2 S1

RESIDUE   YLQ     45
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  C25
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  H04
CONECT      C05    3 C04  O06  C24
CONECT      O06    2 C05  C07
CONECT      C07    4 O06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  C23
CONECT      C10    3 N09  S11  N17
CONECT      S11    2 C10  C12
CONECT      C12    4 S11  C13 H121 H122
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    3 C13  O15  O16
CONECT      O15    1 C14
CONECT      O16    2 C14  H16
CONECT      N17    2 C10  C18
CONECT      C18    3 N17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 N09  C18  C22
CONECT      C24    3 C05  C25  H24
CONECT      C25    3 C02  C24  H25
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT      H25    1 C25
CONECT      H04    1 C04
CONECT      H24    1 C24
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H16    1 O16
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
END   
HET    YLQ             45
HETNAM     YLQ 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFAN
HETNAM   2 YLQ YLPROPANOIC ACID
FORMUL      YLQ    C19 H20 N2 O3 S1

RESIDUE   YLY     75
CONECT      C4     3 C5   N3   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C5   N1   N6
CONECT      C8     3 N9   N7   H8
CONECT      N1     2 C6   C2
CONECT      N3     2 C4   C2
CONECT      CAA    4 CBF HAA1 HAA2 HAA3
CONECT      CBF    4 CAA  CAP  CBK  HBF
CONECT      CAP    4 CBF  CAJ HAP1 HAP2
CONECT      CAJ    4 CAP  NAS HAJ1 HAJ2
CONECT      NAS    3 CAJ  CBK HNAS
CONECT      CBK    4 CBF  NAS  CBA  HBK
CONECT      CBA    3 CBK  OAD  NAW
CONECT      OAD    1 CBA
CONECT      NAW    3 CBA  CAO HNAW
CONECT      CAO    4 NAW  CAM HAO1 HAO2
CONECT      CAM    4 CAO  CAN HAM1 HAM2
CONECT      CAN    4 CAM  CB  HAN1 HAN2
CONECT      CB     4 CAN  CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    OAY
CONECT      O      1 C
CONECT      OAY    2 C    PBN
CONECT      PBN    4 OAY  OAI  OAF  O5'
CONECT      OAI    1 PBN
CONECT      OAF    2 PBN HOAF
CONECT      O5'    2 PBN  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C4   C8   C1'
CONECT      N7     2 C5   C8
CONECT      C2     3 N1   N3   H2
CONECT      N6     3 C6  HN61 HN62
CONECT      H8     1 C8
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HBF    1 CBF
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HNAS    1 NAS
CONECT      HBK    1 CBK
CONECT     HNAW    1 NAW
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
xxCONECT     HOAF    1 OAF
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    YLY             75
HETNAM     YLY (2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBO
HETNAM   2 YLY NYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9
HETNAM   3 YLY -YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN 
HETNAM   4 YLY (R)-PHOSPHATE
FORMUL      YLY    C22 H35 N8 O9 P1

RESIDUE   YM3     41
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      CAB    4 CAC  O03 HAB1 HAB2
CONECT      CAQ    3 CAR  O03  O05
CONECT      CAR    3 CAQ  CAG  CAS
CONECT      CAG    3 CAR  NAN  HAG
CONECT      NAN    2 CAG  CAU
CONECT      CAU    3 NAN  NAO  CAT
CONECT      NAO    3 CAU  NAM  HAO
CONECT      NAM    2 NAO  CAH
CONECT      CAH    3 NAM  CAT  HAH
CONECT      CAT    3 CAU  CAH  CAS
CONECT      CAS    3 CAR  CAT  NAV
CONECT      NAV    3 CAS  CAL  CAK
CONECT      CAL    4 NAV  CAW HAL1 HAL2
CONECT      CAK    4 NAV  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  OAP HAJ1 HAJ2
CONECT      OAP    2 CAJ  CAW
CONECT      CAW    4 CAL  OAP  CAI  HAW
CONECT      CAI    4 CAW  NAA HAI1 HAI2
CONECT      NAA    3 CAI HAA1 HAA2
CONECT      O03    2 CAB  CAQ
CONECT      O05    1 CAQ
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT      HAG    1 CAG
CONECT      HAO    1 NAO
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAW    1 CAW
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    YM3             41
HETNAM     YM3 ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]P
HETNAM   2 YM3 YRIDINE-5-CARBOXYLATE
FORMUL      YM3    C14 H19 N5 O3

RESIDUE   YM4     67
CONECT      C01    4 C02 H011 H012 H013
CONECT      C02    3 C01  C03  O36
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C03  C05  N35
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  C34
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 C07  N09 H081 H082
CONECT      N09    3 C08  C10  C33
CONECT      C10    3 N09  C11  C32
CONECT      C11    3 C10  BR1  C13
CONECT      BR1    1 C11
CONECT      C13    3 C11  N14  H13
CONECT      N14    2 C13  C15
CONECT      C15    3 N14  N16  C32
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  N31
CONECT      C18    3 C17  C19  C30
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  N22  C29
CONECT      N22    3 C21  C23  C28
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C27
CONECT      C26    4 N25 H261 H262 H263
CONECT      C27    4 N25  C28 H271 H272
CONECT      C28    4 N22  C27 H281 H282
CONECT      C29    3 C21  C30  H29
CONECT      C30    3 C18  C29  H30
CONECT      N31    3 C17  C32  H31
CONECT      C32    3 C10  C15  N31
CONECT      C33    4 N09  C34 H331 H332
CONECT      C34    4 N06  C33 H341 H342
CONECT      N35    2 C04  O36
CONECT      O36    2 C02  N35
CONECT     H011    1 C01
CONECT     H012    1 C01
CONECT     H013    1 C01
CONECT      H03    1 C03
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H13    1 C13
CONECT      H31    1 N31
CONECT      H19    1 C19
CONECT      H30    1 C30
CONECT      H20    1 C20
CONECT      H29    1 C29
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
END   
HET    YM4             67
HETNAM     YM4 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1
HETNAM   2 YM4 -YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,
HETNAM   3 YM4 5-B]PYRIDINE
FORMUL      YM4    C26 H31 Br1 N8 O1

RESIDUE   YM5     46
CONECT      N01    3 C02 H011 H012
CONECT      C02    4 N01  C03 H021 H022
CONECT      C03    4 C02  C04  O25  H03
CONECT      C04    4 C03  N05 H041 H042
CONECT      N05    3 C04  C06  C23
CONECT      C06    3 N05  N07  C22
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  N09  H08
CONECT      N09    2 C08  C10
CONECT      C10    3 N09  N11  C22
CONECT      N11    3 C10  C12  H11
CONECT      C12    3 N11  C13  H12
CONECT      C13    3 C12  C14  C22
CONECT      C14    3 C13  C15  C21
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  C21
CONECT      C19    4 C18  O20 H191 H192
CONECT      O20    2 C19  H20
CONECT      C21    3 C14  C18  H21
CONECT      C22    3 C06  C10  C13
CONECT      C23    4 N05  C24 H231 H232
CONECT      C24    4 C23  O25 H241 H242
CONECT      O25    2 C03  C24
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT     H021    1 C02
CONECT     H022    1 C02
CONECT      H03    1 C03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H15    1 C15
CONECT      H21    1 C21
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 O20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H11    1 N11
CONECT      H08    1 C08
CONECT      H12    1 C12
END   
HET    YM5             46
HETNAM     YM5 (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2
HETNAM   2 YM5 ,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL
FORMUL      YM5    C18 H21 N5 O2

RESIDUE   YM6     37
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAM
CONECT      C5     3 C4   C6   CAQ
CONECT      C6     3 N1   C5   NAU
CONECT      NAA    3 CAF HNAA HNAB
CONECT      CAB    3 CAD  NAJ  HAB
CONECT      CAD    3 CAB  CAQ  HAD
CONECT      CAE    3 NAJ  CAP  HAE
CONECT      CAF    4 NAA  CAT  HAF HAFA
CONECT      CAG    4 CAH  OAN  HAG HAGA
CONECT      CAH    4 CAG  NAU  HAH HAHA
CONECT      CAI    4 CAT  NAU  HAI HAIA
CONECT      NAJ    2 CAB  CAE
CONECT      NAM    3 C4   CAP HNAM
CONECT      OAN    2 CAG  CAT
CONECT      CAP    3 CAE  NAM  CAQ
CONECT      CAQ    3 C5   CAD  CAP
CONECT      CAT    4 CAF  CAI  OAN  HAT
CONECT      NAU    3 C6   CAH  CAI
CONECT      H2     1 C2
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAT    1 CAT
CONECT     HNAM    1 NAM
END   
HET    YM6             37
HETNAM     YM6 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-
HETNAM   2 YM6 4-yl)morpholin-2-yl]methanamine
FORMUL      YM6    C14 H16 N6 O1

RESIDUE   YM7     41
CONECT      CAI    4 CAG  CAW HAI1 HAI2
CONECT      CAG    4 CAI  NAP HAG1 HAG2
CONECT      NAP    3 CAG  CAH  HAP
CONECT      CAH    4 NAP  CAJ HAH1 HAH2
CONECT      CAJ    4 CAH  CAW HAJ1 HAJ2
CONECT      CAW    4 CAI  CAJ  CAK  HAW
CONECT      CAK    4 CAW  NAQ HAK1 HAK2
CONECT      NAQ    3 CAK  C6   HAQ
CONECT      C6     3 NAQ  C5   N1
CONECT      C5     3 C6   C4   H5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   NAR
CONECT      NAR    3 C4   CAT  HAR
CONECT      CAT    3 NAR  CAE  NAO
CONECT      CAE    3 CAT  NAN  HAE
CONECT      NAN    2 CAE  CAS
CONECT      CAS    3 NAN  CAB  CAD
CONECT      CAB    2 CAS  NAA
CONECT      NAA    1 CAB
CONECT      CAD    3 CAS  NAO  HAD
CONECT      NAO    2 CAT  CAD
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAW    1 CAW
CONECT      HAP    1 NAP
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAQ    1 NAQ
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT      HAR    1 NAR
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
END   
HET    YM7             41
HETNAM     YM7 5-({6-[(piperidin-4-ylmethyl)amino]pyrimidin-4-yl}amino
HETNAM   2 YM7 )pyrazine-2-carbonitrile
FORMUL      YM7    C15 H18 N8

RESIDUE   YM8     46
CONECT      CAA    4 CAZ  HAA HAAA HAAB
CONECT      CAB    4 NBA  HAB HABA HABB
CONECT      CAC    4 NBA  HAC HACA HACB
CONECT      NAD    1 CAF
CONECT      CL     1 CAS
CONECT      CAF    2 NAD  CAT
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAS  HAH
CONECT      CAI    3 CAG  CAX  HAI
CONECT      CAJ    3 NAN  CAU  HAJ
CONECT      CAK    3 NAO  CAY  HAK
CONECT      CAL    3 CAV  CAX  HAL
CONECT      CAM    4 CAZ  NBA  HAM HAMA
CONECT      NAN    2 CAJ  CAT
CONECT      NAO    2 CAK  CAV
CONECT      NAP    2 CAU  CAW
CONECT      NAQ    3 CAU  CAV HNAQ
CONECT      OAR    2 CAW  CAZ
CONECT      CAS    3 CL   CAH  CAY
CONECT      CAT    3 CAF  NAN  CAW
CONECT      CAU    3 CAJ  NAP  NAQ
CONECT      CAV    3 CAL  NAO  NAQ
CONECT      CAW    3 NAP  OAR  CAT
CONECT      CAX    3 CAI  CAL  CAY
CONECT      CAY    3 CAK  CAS  CAX
CONECT      CAZ    4 CAA  CAM  OAR  HAZ
CONECT      NBA    3 CAB  CAC  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HNAQ    1 NAQ
CONECT      HAZ    1 CAZ
END   
HET    YM8             46
HETNAM     YM8 (R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMI
HETNAM   2 YM8 NO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
FORMUL      YM8    C19 H19 Cl1 N6 O1

RESIDUE   YMA     66
CONECT      O8     1 C2
CONECT      C2     3 O8   O7   C1
CONECT      O7     2 C2   HO7
CONECT      C1     4 C2   N1   H11  H12
CONECT      N1     3 C1   C10  C3
CONECT      C10    4 N1   C11 H101 H102
CONECT      C11    4 C10  N3  H111 H112
CONECT      N3     3 C11  C14  C12
CONECT      C14    4 N3   C15 H141 H142
CONECT      C15    3 C14  N5   O6
CONECT      N5     3 C15  C16  HN5
CONECT      C16    4 N5   C18 H161 H162
CONECT      C18    4 C16  S2  H181 H182
CONECT      S2     2 C18  HS2
CONECT      O6     1 C15
CONECT      C12    4 N3   C13 H121 H122
CONECT      C13    3 C12  O4   O3
CONECT      O4     2 C13  HO4
CONECT      O3     1 C13
CONECT      C3     4 N1   C4   H31  H32
CONECT      C4     4 C3   N2   H41  H42
CONECT      N2     3 C4   C5   C7
CONECT      C5     4 N2   C6   H51  H52
CONECT      C6     3 C5   O2   O1
CONECT      O2     1 C6
CONECT      O1     2 C6   HO1
CONECT      C7     4 N2   C8   H71  H72
CONECT      C8     3 C7   O5   N4
CONECT      O5     1 C8
CONECT      N4     3 C8   C9   HN4
CONECT      C9     4 N4   C17  H91  H92
CONECT      C17    4 C9   S1  H171 H172
CONECT      S1     2 C17  HS1
CONECT      HO7    1 O7
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      HN5    1 N5
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HS2    1 S2
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      HO4    1 O4
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      HO1    1 O1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      HN4    1 N4
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HS1    1 S1
END   
HET    YMA             66
HETNAM     YMA 7,10,13-TRI(CARBOXYMETHYL)-5,15-DIOXO-4,7,10,13,16-PENT
HETNAM   2 YMA AAZA-1,19-DITHIANONADECANE
FORMUL      YMA    C18 H33 N5 O8 S2

RESIDUE   YML     40
CONECT      C8     4 C7   C9   CAA  H8
CONECT      C4     4 C3   C5   CAC  H4
CONECT      C3     3 C4   C2   OC3
CONECT      C7     4 C8   C6   H71  H72
CONECT      C6     4 C7   C5   CAB  H6
CONECT      C2     4 C3   P1   H21  H22
CONECT      C5     4 C4   C6   OC5  H5
CONECT      C9     4 C8   OC9  H91  H92
CONECT      P1     4 C2   O1P  O2P  HP1
CONECT      O1P    2 P1  HO1P
CONECT      O2P    1 P1
CONECT      OC3    1 C3
CONECT      CAC    4 C4  HAC1 HAC2 HAC3
CONECT      OC5    2 C5  HOC5
CONECT      CAB    4 C6  HAB1 HAB2 HAB3
CONECT      CAA    4 C8  HAA1 HAA2 HAA3
CONECT      OC9    2 C9  HOC9
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H6     1 C6
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H5     1 C5
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HP1    1 P1
xxCONECT     HO1P    1 O1P
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HOC5    1 OC5
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HOC9    1 OC9
END   
HET    YML             40
HETNAM     YML [(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL
HETNAM   2 YML ]PHOSPHONIC ACID
FORMUL      YML    C11 H23 O5 P1

RESIDUE   YMP     59
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CG   CE2  HD2
CONECT      C      3 CA   O    N3P
CONECT      O      1 C
CONECT      N3P    3 C    P    H3P
CONECT      P      4 N3P  O1P  O2P  O5'
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      C2'    4 C1'  C3'  O2'  H2'
CONECT      C3'    4 C4'  C2'  O3'  H3'
CONECT      O3'    2 C3'  H2
CONECT      O2'    2 C2'  H1
CONECT      N9     3 C1'  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C5     3 C4   N7   C6
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6  HN61 HN62
CONECT      N1     2 C6   C2
CONECT      C2     3 N3   N1   H3
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      H3P    1 N3P
xxCONECT      H2P    1 O2P
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      H3'    1 C3'
CONECT      H2     1 O3'
CONECT      H1     1 O2'
CONECT      H8     1 C8
CONECT     HN61    1 N6
CONECT     HN62    1 N6
CONECT      H3     1 C2
END   
HET    YMP             59
HETSYN     YMP TYROSYL-ADENYLATE ANALOGUE, TYR-AMP ANALOGUE
HETNAM     YMP O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE
FORMUL      YMP    C19 H24 N7 O8 P1

RESIDUE   YNM     27
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG  HB1C HB2C
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      OH     2 CZ   HH
CONECT      CZ     3 CE1  CE2  OH
CONECT      CM     4 N   HM1C HM2C HM3C
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HH     1 OH
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    YNM             27
HETNAM     YNM N-METHYL-L-TYROSINE
FORMUL      YNM    C10 H13 N1 O3

RESIDUE   YOF     24
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      F      1 CE1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT      HH     1 OH
END   
HET    YOF             24
HETNAM     YOF 3-FLUOROTYROSINE
FORMUL      YOF    C9 H10 F1 N1 O3

RESIDUE   YOK     48
CONECT      O1A    2 CGA  H1A
CONECT      CGA    3 O1A  O2A  CBA
CONECT      O2A    1 CGA
CONECT      CBA    4 CGA  CAA HBA1 HBA2
CONECT      CAA    4 CBA  CC5 HAA1 HAA2
CONECT      CC5    3 CAA  CC4  CC6
CONECT      CC4    3 CC5  CC3  HC4
CONECT      CC3    3 CC4  CC2  HC3
CONECT      CC2    3 CC3  NB   CC1
CONECT      NB     3 CC2  FE   CB
CONECT      FE     4 NB   OB   OA   NA
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB1  CB3
CONECT      CB1    3 CB2  CB6  CB
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB     3 NB   CB1  HB
CONECT      OA     2 FE   CA2
CONECT      CA2    3 OA   CA3  CA1
CONECT      CA3    3 CA2  CA4  HA3
CONECT      CA4    3 CA3  CA5  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA2  CA6  CA
CONECT      CA     3 CA1  NA   HA
CONECT      NA     3 FE   CA   CC1
CONECT      CC1    3 CC2  NA   CC6
CONECT      CC6    3 CC5  CC1  HC6
CONECT      H1A    1 O1A
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT      HC4    1 CC4
CONECT      HC3    1 CC3
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
CONECT      HB     1 CB
CONECT      HA3    1 CA3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
END   
HET    YOK             48
HETSYN     YOK SALOPHEN-10-PROPIONATE IRON CHELATE
HETNAM     YOK [[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLID
HETNAM   2 YOK YNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOK    C23 H18 Fe1 N2 O4 2+

RESIDUE   YOL     42
CONECT      O2A    2 CAA  H2A
CONECT      CAA    3 O2A  O1A  CC5
CONECT      O1A    1 CAA
CONECT      CC5    3 CAA  CC6  CC4
CONECT      CC6    3 CC5  CC1  HC6
CONECT      CC1    3 CC6  CC2  NA
CONECT      CC2    3 CC1  CC3  NB
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC5  CC3  HC4
CONECT      NA     3 CC1  CA   FE
CONECT      CA     3 NA   CA1  HA
CONECT      CA1    3 CA   CA6  CA2
CONECT      CA6    3 CA1  CA5  HA6
CONECT      CA5    3 CA6  CA4  HA5
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  OA
CONECT      OA     2 CA2  FE
CONECT      FE     4 NA   OA   OB   NB
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB3  CB1
CONECT      CB3    3 CB2  CB4  HB3
CONECT      CB4    3 CB3  CB5  HB4
CONECT      CB5    3 CB4  CB6  HB5
CONECT      CB6    3 CB5  CB1  HB6
CONECT      CB1    3 CB2  CB6  CB
CONECT      CB     3 CB1  NB   HB
CONECT      NB     3 CC2  FE   CB
CONECT      H2A    1 O2A
CONECT      HC6    1 CC6
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HA     1 CA
CONECT      HA6    1 CA6
CONECT      HA5    1 CA5
CONECT      HA4    1 CA4
CONECT      HA3    1 CA3
CONECT      HB3    1 CB3
CONECT      HB4    1 CB4
CONECT      HB5    1 CB5
CONECT      HB6    1 CB6
CONECT      HB     1 CB
END   
HET    YOL             42
HETSYN     YOL SALOPHEN-10-CARBOXYLATE IRON CHELATE
HETNAM     YOL [[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]
HETNAM   2 YOL BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
FORMUL      YOL    C21 H14 Fe1 N2 O4 2+

RESIDUE   YOM     39
CONECT      CA4    3 CA5  CA3  HA4
CONECT      CA5    3 CA4  CA6  HA5
CONECT      CA6    3 CA5  CA1  HA6
CONECT      CA1    3 CA6  CA   CA2
CONECT      CA     3 CA1  NA   HA
CONECT      NA     3 CA   CC1  FE
CONECT      CC1    3 NA   CC6  CC2
CONECT      CC6    3 CC1  CC5  HC6
CONECT      CA3    3 CA4  CA2  HA3
CONECT      CA2    3 CA1  CA3  OA
CONECT      OA     2 CA2  FE
CONECT      FE     4 NA   OA   NB   OB
CONECT      NB     3 FE   CC2  CB
CONECT      CC2    3 CC1  NB   CC3
CONECT      CC3    3 CC2  CC4  HC3
CONECT      CC4    3 CC3  CC5  HC4
CONECT      CC5    3 CC6  CC4  HC5
CONECT      OB     2 FE   CB2
CONECT      CB2    3 OB   CB1  CB3
CONECT      CB1    3 CB2  CB   CB6
CONECT      CB     3 NB   CB1  HB
CONECT      CB6    3 CB1  CB5  HB6
CONECT      CB5    3 CB6  CB4  HB5
CONECT      CB4    3 CB5  CB3  HB4
CONECT      CB3    3 CB2  CB4  HB3
CONECT      HA4    1 CA4
CONECT      HA5    1 CA5
CONECT      HA6    1 CA6
CONECT      HA     1 CA
CONECT      HC6    1 CC6
CONECT      HA3    1 CA3
CONECT      HC3    1 CC3
CONECT      HC4    1 CC4
CONECT      HC5    1 CC5
CONECT      HB     1 CB
CONECT      HB6    1 CB6
CONECT      HB5    1 CB5
CONECT      HB4    1 CB4
CONECT      HB3    1 CB3
END   
HET    YOM             39
HETSYN     YOM SALOPHEN IRON CHELATE
HETNAM     YOM 2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLAT
HETNAM   2 YOM O]](2-)-N,N',O,O']-IRON
FORMUL      YOM    C20 H14 Fe1 N2 O2 2+

RESIDUE   YPA     55
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C11
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C11    3 C3   C12  C14
CONECT      C12    3 C11  N13  C17
CONECT      N13    3 C4   C12  C22
CONECT      C14    3 C11  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C22    4 N13  C23 H221 H222
CONECT      C23    4 C22  O26 H231 H232
CONECT      O26    2 C23  C29
CONECT      C29    3 O26  C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  C39
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      C39    4 C32  C40 H391 H392
CONECT      C40    4 C39  C43  O47  H40
CONECT      C43    3 C40  O44  O45
CONECT      O44    2 C43  H44
CONECT      O45    1 C43
CONECT      O47    2 C40  C49
CONECT      C49    4 O47  C50 H491 H492
CONECT      C50    4 C49 H501 H502 H503
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT      H40    1 C40
CONECT      H44    1 O44
CONECT     H491    1 C49
CONECT     H492    1 C49
CONECT     H501    1 C50
CONECT     H502    1 C50
CONECT     H503    1 C50
END   
HET    YPA             55
HETNAM     YPA (S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROP
HETNAM   2 YPA IONIC ACID
FORMUL      YPA    C25 H25 N1 O4

RESIDUE   YPH     80
CONECT      C38    4 C39  N35  H1   H2
CONECT      C39    4 C38  C40  H3   H4
CONECT      C40    4 C39  O43  C41  H5
CONECT      O43    2 C40  H6
CONECT      C41    4 C40  C42  H7   H8
CONECT      C42    4 C41  N35  H9   H10
CONECT      N35    3 C38  C42  C36
CONECT      C36    4 N35  C37  H12  H13
CONECT      C37    4 C36  O34  H14  H15
CONECT      O34    2 C37  C9
CONECT      C9     3 O34  C8   C10
CONECT      C8     3 C9   C7   H16
CONECT      C7     3 C8   C6   H17
CONECT      C10    3 C9   C11  H18
CONECT      C11    3 C10  C6   H19
CONECT      C6     3 C7   C11  C2
CONECT      C2     3 C6   O3   C1
CONECT      O3     2 C2   C4
CONECT      C1     3 C2   C5   H20
CONECT      C5     3 C1   C4   C15
CONECT      C4     3 O3   C5   N12
CONECT      N12    2 C4   C13
CONECT      C13    3 N12  N14  H21
CONECT      N14    2 C13  C15
CONECT      C15    3 C5   N14  N44
CONECT      N44    3 C15  C16  H22
CONECT      C16    4 N44  C17  H23  H24
CONECT      C17    4 C16  C18  H25  H26
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H27
CONECT      C20    3 C19  C21  H28
CONECT      C23    3 C18  C22  H29
CONECT      C22    3 C23  C21  H30
CONECT      C21    3 C20  C22  N24
CONECT      N24    3 C21  C25  H31
CONECT      C25    3 N24  O33  N26
CONECT      O33    1 C25
CONECT      N26    3 C25  C27  H32
CONECT      C27    3 N26  C28  C32
CONECT      C28    3 C27  C29  H33
CONECT      C29    3 C28  C30  H34
CONECT      C30    3 C29  C31  H35
CONECT      C31    3 C30  C32  H36
CONECT      C32    3 C27  C31  H37
CONECT      H1     1 C38
CONECT      H2     1 C38
CONECT      H3     1 C39
CONECT      H4     1 C39
CONECT      H5     1 C40
CONECT      H6     1 O43
CONECT      H7     1 C41
CONECT      H8     1 C41
CONECT      H9     1 C42
CONECT      H10    1 C42
CONECT      H12    1 C36
CONECT      H13    1 C36
CONECT      H14    1 C37
CONECT      H15    1 C37
CONECT      H16    1 C8
CONECT      H17    1 C7
CONECT      H18    1 C10
CONECT      H19    1 C11
CONECT      H20    1 C1
CONECT      H21    1 C13
CONECT      H22    1 N44
CONECT      H23    1 C16
CONECT      H24    1 C16
CONECT      H25    1 C17
CONECT      H26    1 C17
CONECT      H27    1 C19
CONECT      H28    1 C20
CONECT      H29    1 C23
CONECT      H30    1 C22
CONECT      H31    1 N24
CONECT      H32    1 N26
CONECT      H33    1 C28
CONECT      H34    1 C29
CONECT      H35    1 C30
CONECT      H36    1 C31
CONECT      H37    1 C32
END   
HET    YPH             80
HETNAM     YPH 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]pheny
HETNAM   2 YPH l}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-pheny
HETNAM   3 YPH lurea
FORMUL      YPH    C34 H36 N6 O4

RESIDUE   YPP     66
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAP  HN
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   NAE  SAI  HB
CONECT      NAE    3 CB   CAG HNAE
CONECT      CAG    4 NAE  CAH  CAJ  HAG
CONECT      CAH    4 CAG  SAI  CAM  CAN
CONECT      SAI    2 CB   CAH
CONECT      CAJ    3 CAG  OAK  OAL
CONECT      OAK    1 CAJ
CONECT      OAL    2 CAJ  HAL
CONECT      CAM    4 CAH  HAM HAMA HAMB
CONECT      CAN    4 CAH  HAN HANA HANB
CONECT      CAP    3 N    OAQ  CAR
CONECT      OAQ    1 CAP
CONECT      CAR    4 CAP  CAS  NAY  HAR
CONECT      CAS    3 CAR  CAT  CAX
CONECT      CAT    3 CAS  CAU  HAT
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAS  CAW  HAX
CONECT      NAY    3 CAR  CAZ HNAY
CONECT      CAZ    3 NAY  OBA  NBB
CONECT      OBA    1 CAZ
CONECT      NBB    3 CAZ  CBC  CBH
CONECT      CBC    4 NBB  CBD  HBC HBCA
CONECT      CBD    4 CBC  NBE  HBD HBDA
CONECT      NBE    3 CBD  CBF  CBJ
CONECT      CBF    3 NBE  OBG  CBH
CONECT      OBG    1 CBF
CONECT      CBH    3 NBB  CBF  OBI
CONECT      OBI    1 CBH
CONECT      CBJ    4 NBE  CBK  HBJ HBJA
CONECT      CBK    4 CBJ  HBK HBKA HBKB
CONECT      OXT    2 C    HXT
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT     HNAE    1 NAE
CONECT      HAG    1 CAG
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT     HAMB    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HANB    1 CAN
CONECT      HAR    1 CAR
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HNAY    1 NAY
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBJ    1 CBJ
CONECT     HBJA    1 CBJ
CONECT      HBK    1 CBK
CONECT     HBKA    1 CBK
CONECT     HBKB    1 CBK
CONECT      HAL    1 OAL
CONECT      HXT    1 OXT
END   
HET    YPP             66
HETSYN     YPP (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopipe
HETSYN   2 YPP razin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]
HETSYN   3 YPP -5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
HETNAM     YPP Hydrolyzed piperacillin
FORMUL      YPP    C23 H29 N5 O8 S1

RESIDUE   YPZ     37
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C4'    3 C5'  C3'  H4'
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  H2'
CONECT      C1'    3 C2'  C6'  NX1
CONECT      C6'    3 C5'  C1'  H6'
CONECT      OX1    1 CD1
CONECT      NX1    3 C1'  NX2  H1
CONECT      NX2    2 NX1  CE2
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 OX1  CG   CE1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 NX2  CD2  CZ
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HH
CONECT      OXT    2 C    HXT
CONECT      H5'    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H6'    1 C6'
CONECT      H1     1 NX1
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HH     1 OH
CONECT      HXT    1 OXT
END   
HET    YPZ             37
HETNAM     YPZ 3-[(3Z)-4-hydroxy-6-oxo-3-(2-phenylhydrazinylidene)cycl
HETNAM   2 YPZ ohexa-1,4-dien-1-yl]-L-alanine
FORMUL      YPZ    C15 H15 N3 O4

RESIDUE   YQY     41
CONECT      F26    1 C9
CONECT      C9     3 F26  C10  C8
CONECT      C10    3 C9   F22  C11
CONECT      F22    1 C10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C16  C8
CONECT      C16    3 C13  O18  N17
CONECT      O18    1 C16
CONECT      N17    3 C16  C21  C19
CONECT      C21    4 N17  C20 H211 H212
CONECT      C20    4 C21  O23  C24  C19
CONECT      O23    2 C20  H23
CONECT      C24    4 C20  N25 H241 H242
CONECT      N25    3 C24 H251 H252
CONECT      C19    4 N17  C20 H191 H192
CONECT      C8     3 C9   C13  N7
CONECT      N7     3 C8   C5   H7
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   F15  C1
CONECT      F15    1 C6
CONECT      C1     3 C6   C2   H1
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   I14
CONECT      I14    1 C2
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H23    1 O23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 N25
CONECT     H252    1 N25
CONECT      H7     1 N7
CONECT      H4     1 C4
CONECT      H1     1 C1
CONECT      H3     1 C3
END   
HET    YQY             41
HETNAM     YQY [3-(AMINOMETHYL)-3-OXIDANYL-AZETIDIN-1-YL]-[3,4-BIS(FLU
HETNAM   2 YQY ORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]M
HETNAM   3 YQY ETHANONE
FORMUL      YQY    C17 H15 F3 I1 N3 O2

RESIDUE   YR1     50
CONECT      OAA    1 CAU
CONECT      OAB    1 CAW
CONECT      OAC    1 CAX
CONECT      OAD    1 NBH
CONECT      OAE    2 CAU HOAE
CONECT      OAF    2 CAV HOAF
CONECT      OAG    2 CAZ HOAG
CONECT      OAH    1 NBH
CONECT      CAI    3 CAJ  CAK  HAI
CONECT      CAJ    3 CAI  CAL  HAJ
CONECT      CAK    3 CAI  CAM  HAK
CONECT      CAL    3 CAJ  CBA  HAL
CONECT      CAM    3 CAK  CBA  HAM
CONECT      CAN    3 CAQ  CAZ  HAN
CONECT      CAO    3 CAR  CBB  HAO
CONECT      CAP    3 CAS  CBB  HAP
CONECT      CAQ    3 CAN  CBD  HAQ
CONECT      CAR    3 CAO  CBE  HAR
CONECT      CAS    3 CAP  CBE  HAS
CONECT      CAT    3 CBC  CBD  HAT
CONECT      CAU    3 OAA  OAE  CBC
CONECT      CAV    3 OAF  CAX  CAY
CONECT      CAW    3 OAB  CAY  CBA
CONECT      CAX    3 OAC  CAV  NBG
CONECT      CAY    3 CAV  CAW  CBF
CONECT      CAZ    3 OAG  CAN  CBC
CONECT      CBA    3 CAL  CAM  CAW
CONECT      CBB    3 CAO  CAP  CBF
CONECT      CBC    3 CAT  CAU  CAZ
CONECT      CBD    3 CAQ  CAT  NBG
CONECT      CBE    3 CAR  CAS  NBH
CONECT      CBF    4 CAY  CBB  NBG  HBF
CONECT      NBG    3 CAX  CBD  CBF
CONECT      NBH    3 OAD  OAH  CBE
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT     HOAG    1 OAG
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HBF    1 CBF
END   
HET    YR1             50
HETNAM     YR1 2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(
HETNAM   2 YR1 phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
FORMUL      YR1    C24 H16 N2 O8

RESIDUE   YR3     75
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   O27
CONECT      C3     3 C2   C4   C19
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C7
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C5   C8   C9   C10
CONECT      C8     3 C7   C13  C17
CONECT      C9     4 C7   C12  H9   H9A
CONECT      C10    4 C7   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C9   H12 H12A H12B
CONECT      C13    3 C8   C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  O20  C16
CONECT      O33    2 C22 HO33
CONECT      C22    4 O33  C23  C21  H22
CONECT      C23    4 C22  C26  C25  C24
CONECT      C26    4 C23  H26 H26A H26B
CONECT      C25    4 C23  H25 H25A H25B
CONECT      C24    4 C23  H24 H24A H24B
CONECT      C21    4 C22  O20  H21 H21A
CONECT      O20    2 C15  C21
CONECT      C18    4 C14  H18 H18A H18B
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C8   C16  H17
CONECT      C19    4 C3   H19 H19A H19B
CONECT      O27    2 C2   C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  O32  C30  H29
CONECT      O32    2 C29 HO32
CONECT      C30    4 C29  O31  H30 H30A
CONECT      O31    2 C30 HO31
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     HO33    1 O33
CONECT      H22    1 C22
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     HO32    1 O32
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     HO31    1 O31
END   
HET    YR3             75
HETSYN     YR3 (2S)-3-[4-(3-{4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-m
HETSYN   2 YR3 ethylphenyl}pentan-3-yl)-2-methylphenoxy]propane-1,2-di
HETSYN   3 YR3 ol
HETNAM     YR3 (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbu
HETNAM   2 YR3 tyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane
HETNAM   3 YR3 -1,2-diol
FORMUL      YR3    C28 H42 O5

RESIDUE   YR4     78
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O21
CONECT      C4     3 C3   C5   C18
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C7
CONECT      C7     4 C6   C8   C14  C16
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C13  H9
CONECT      C10    3 C8   C11  H10
CONECT      C11    3 C10  C12  C19
CONECT      C12    3 C11  C13  O20
CONECT      C13    3 C9   C12  H13
CONECT      C14    4 C7   C15  H14 H14A
CONECT      C15    4 C14  H15 H15A H15B
CONECT      C16    4 C7   C17  H16 H16A
CONECT      C17    4 C16  H17 H17A H17B
CONECT      C18    4 C4   H18 H18A H18B
CONECT      C19    4 C11  H19 H19A H19B
CONECT      O20    2 C12  C22
CONECT      O21    2 C3   C29
CONECT      C22    4 O20  C23  H22 H22A
CONECT      C23    4 C22  C24  O25  H23
CONECT      C24    4 C23  C26  C27  C28
CONECT      O25    2 C23 HO25
CONECT      C26    4 C24  H26 H26A H26B
CONECT      C27    4 C24  H27 H27A H27B
CONECT      C28    4 C24  H28 H28A H28B
CONECT      C29    4 O21  C30  C31  H29
CONECT      C30    4 C29  C32  H30 H30A
CONECT      C31    4 C29  O33  H31 H31A
CONECT      C32    4 C30  O34  H32 H32A
CONECT      O33    2 C31 HO33
CONECT      O34    2 C32 HO34
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     HO25    1 O25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     HO33    1 O33
CONECT     HO34    1 O34
END   
HET    YR4             78
HETNAM     YR4 (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}
HETNAM   2 YR4 -3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4
HETNAM   3 YR4 -diol
FORMUL      YR4    C29 H44 O5

RESIDUE   YRG     32
CONECT      CAK    3 CAI  CAR  HAK
CONECT      CAI    3 CAK  CAP  HAI
CONECT      CAP    3 CAI CLAC  CAJ
CONECT     CLAC    1 CAP
CONECT      CAJ    3 CAP  CAL  HAJ
CONECT      CAL    3 CAJ  CAR  HAL
CONECT      CAR    3 CAK  CAL  OAN
CONECT      OAN    2 CAR  CAS
CONECT      CAS    4 OAN  CAO  CAM  HAS
CONECT      CAO    3 CAS  OAB  OAA
CONECT      OAB    2 CAO HOAB
CONECT      OAA    1 CAO
CONECT      CAM    4 CAS  CAQ  HAM HAMA
CONECT      CAQ    3 CAM  CAG  CAH
CONECT      CAG    3 CAQ  CAE  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAQ  CAF  HAH
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT      HAS    1 CAS
CONECT     HOAB    1 OAB
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
END   
HET    YRG             32
HETNAM     YRG (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
FORMUL      YRG    C15 H13 Cl1 O3

RESIDUE   YRO     33
CONECT      OAD    2 CAL  H1
CONECT      CAL    3 OAD  OAG  CAN
CONECT      OAG    1 CAL
CONECT      CAN    3 CAL  NAJ  CAM
CONECT      NAJ    3 CAN  CAO  H17
CONECT      CAO    3 NAJ  OAE  NAK
CONECT      OAE    1 CAO
CONECT      NAK    3 CAO  CAP  H2
CONECT      CAP    3 NAK  OAF  CAM
CONECT      OAF    1 CAP
CONECT      CAM    3 CAN  CAP  CAH
CONECT      CAH    4 CAM  CAI  H4   H5
CONECT      CAI    4 CAH  CAQ  H6   H7
CONECT      CAQ    4 CAI  CAB  CAC  CAA
CONECT      CAB    4 CAQ  H8   H9   H10
CONECT      CAC    4 CAQ  H11  H12  H13
CONECT      CAA    4 CAQ  H14  H15  H16
CONECT      H1     1 OAD
CONECT      H2     1 NAK
CONECT      H4     1 CAH
CONECT      H5     1 CAH
CONECT      H6     1 CAI
CONECT      H7     1 CAI
CONECT      H8     1 CAB
CONECT      H9     1 CAB
CONECT      H10    1 CAB
CONECT      H11    1 CAC
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAA
CONECT      H15    1 CAA
CONECT      H16    1 CAA
CONECT      H17    1 NAJ
END   
HET    YRO             33
HETNAM     YRO 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrim
HETNAM   2 YRO idine-4-carboxylic acid
FORMUL      YRO    C11 H16 N2 O4

RESIDUE   YRR     24
CONECT      OP3    2 P   HOP3
CONECT      P      4 OP3  OP1  OP2  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P    HO1
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4' HC51 HC52
CONECT      C4'    4 C5'  N4'  C3'  HC4
CONECT      N4'    3 C4'  C1'  HN4
CONECT      C3'    4 C4'  O3'  C2'  HC3
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1' HC21 HC22
CONECT      C1'    4 N4'  C2' HC11 HC12
xxCONECT     HOP3    1 OP3
CONECT     HC51    1 C5'
CONECT     HC52    1 C5'
CONECT      HC4    1 C4'
CONECT      HN4    1 N4'
CONECT      HC3    1 C3'
CONECT     HO3'    1 O3'
CONECT     HC21    1 C2'
CONECT     HC22    1 C2'
CONECT     HC11    1 C1'
CONECT     HC12    1 C1'
xxCONECT      HO1    1 OP2
END   
HET    YRR             24
HETNAM     YRR 3-HYDROXY-PYRROLIDIN-2-YLMETHYL-MONOPHOSPHATE GROUP
FORMUL      YRR    C5 H12 N1 O5 P1

RESIDUE   YS2     65
CONECT      O3     2 C24  H1
CONECT      C24    4 O3   C23  H2   H3
CONECT      C23    4 C24  C22  H4   H5
CONECT      C22    4 C23  C20  H6   H7
CONECT      C20    4 C22  C21  C17  H8
CONECT      C21    4 C20  H9   H10  H11
CONECT      C17    4 C20  C13  C16  H12
CONECT      C13    4 C17  C18  C12  C14
CONECT      C18    4 C13  H13  H14  H15
CONECT      C12    4 C13  C11  H16  H17
CONECT      C11    4 C12  C9   H18  H19
CONECT      C9     4 C11  C8   H20  H21
CONECT      C16    4 C17  C15  H22  H23
CONECT      C15    4 C16  C14  H24  H25
CONECT      C14    4 C13  C15  C8   H26
CONECT      C8     3 C9   C14  C7
CONECT      C7     3 C8   C6   H27
CONECT      C6     3 C7   C5   H28
CONECT      C5     3 C6   C4   C10
CONECT      C4     4 C5   C3   H29  H30
CONECT      C10    4 C5   C1   H31  H32
CONECT      C1     4 C10  O1   C2   H33
CONECT      O1     2 C1   H34
CONECT      C2     3 C1   C28  C3
CONECT      C28    3 C2   H35  H36
CONECT      C3     4 C4   C2   O2   H37
CONECT      O2     2 C3   H38
CONECT      H1     1 O3
CONECT      H2     1 C24
CONECT      H3     1 C24
CONECT      H4     1 C23
CONECT      H5     1 C23
CONECT      H6     1 C22
CONECT      H7     1 C22
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C21
CONECT      H12    1 C17
CONECT      H13    1 C18
CONECT      H14    1 C18
CONECT      H15    1 C18
CONECT      H16    1 C12
CONECT      H17    1 C12
CONECT      H18    1 C11
CONECT      H19    1 C11
CONECT      H20    1 C9
CONECT      H21    1 C9
CONECT      H22    1 C16
CONECT      H23    1 C16
CONECT      H24    1 C15
CONECT      H25    1 C15
CONECT      H26    1 C14
CONECT      H27    1 C7
CONECT      H28    1 C6
CONECT      H29    1 C4
CONECT      H30    1 C4
CONECT      H31    1 C10
CONECT      H32    1 C10
CONECT      H33    1 C1
CONECT      H34    1 O1
CONECT      H35    1 C28
CONECT      H36    1 C28
CONECT      H37    1 C3
CONECT      H38    1 O2
END   
HET    YS2             65
HETNAM     YS2 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-meth
HETNAM   2 YS2 ylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      YS2    C24 H38 O3

RESIDUE   YS3     71
CONECT      OAH    2 CBA  H1
CONECT      CBA    4 OAH  CAC  CAD  CAP
CONECT      CAC    4 CBA  H2   H3   H4
CONECT      CAD    4 CBA  H5   H6   H7
CONECT      CAP    4 CBA  CAM  H8   H9
CONECT      CAM    4 CAP  CAW  H10  H11
CONECT      CAW    4 CAM  CAB  CAZ  H12
CONECT      CAB    4 CAW  H13  H14  H15
CONECT      CAZ    4 CAW  CAN  CBC  H16
CONECT      CAN    4 CAZ  CAQ  H17  H18
CONECT      CAQ    4 CAN  CBB  H19  H20
CONECT      CBB    4 CAQ  CBC  CAV  H21
CONECT      CBC    4 CAZ  CBB  CAE  CAO
CONECT      CAE    4 CBC  H22  H23  H24
CONECT      CAO    4 CBC  CAK  H25  H26
CONECT      CAK    4 CAO  CAL  H27  H28
CONECT      CAL    4 CAK  CAV  H29  H30
CONECT      CAV    3 CBB  CAL  CAJ
CONECT      CAJ    3 CAV  CAI  H32
CONECT      CAI    3 CAJ  CAU  H33
CONECT      CAU    3 CAI  CAS  CAR
CONECT      CAS    4 CAU  CAY  H35  H36
CONECT      CAR    4 CAU  CAX  H37  H38
CONECT      CAX    4 CAR  OAF  CAT  H39
CONECT      OAF    2 CAX  H40
CONECT      CAT    3 CAX  CAA  CAY
CONECT      CAA    3 CAT  H41  H42
CONECT      CAY    4 CAS  CAT  OAG  H43
CONECT      OAG    2 CAY  H44
CONECT      H1     1 OAH
CONECT      H2     1 CAC
CONECT      H3     1 CAC
CONECT      H4     1 CAC
CONECT      H5     1 CAD
CONECT      H6     1 CAD
CONECT      H7     1 CAD
CONECT      H8     1 CAP
CONECT      H9     1 CAP
CONECT      H10    1 CAM
CONECT      H11    1 CAM
CONECT      H12    1 CAW
CONECT      H13    1 CAB
CONECT      H14    1 CAB
CONECT      H15    1 CAB
CONECT      H16    1 CAZ
CONECT      H17    1 CAN
CONECT      H18    1 CAN
CONECT      H19    1 CAQ
CONECT      H20    1 CAQ
CONECT      H21    1 CBB
CONECT      H22    1 CAE
CONECT      H23    1 CAE
CONECT      H24    1 CAE
CONECT      H25    1 CAO
CONECT      H26    1 CAO
CONECT      H27    1 CAK
CONECT      H28    1 CAK
CONECT      H29    1 CAL
CONECT      H30    1 CAL
CONECT      H32    1 CAJ
CONECT      H33    1 CAI
CONECT      H35    1 CAS
CONECT      H36    1 CAS
CONECT      H37    1 CAR
CONECT      H38    1 CAR
CONECT      H39    1 CAX
CONECT      H40    1 OAF
CONECT      H41    1 CAA
CONECT      H42    1 CAA
CONECT      H43    1 CAY
CONECT      H44    1 OAG
END   
HET    YS3             71
HETNAM     YS3 (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl
HETNAM   2 YS3 ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      YS3    C26 H42 O3

RESIDUE   YS4     46
CONECT      O5     1 P2
CONECT      P2     4 O5   O6   O7   C13
CONECT      O6     2 P2   H1
CONECT      O7     2 P2   H2
CONECT      C13    4 P2   P1   N1   H3
CONECT      P1     4 C13  O3   O2   O4
CONECT      O3     2 P1   H4
CONECT      O2     2 P1   H5
CONECT      O4     1 P1
CONECT      N1     3 C13  C12  H6
CONECT      C12    3 N1   C11  N2
CONECT      C11    3 C12  C10  H7
CONECT      N2     2 C12  C14
CONECT      C14    3 N2   C15  H8
CONECT      C15    3 C14  C10  H9
CONECT      C10    3 C11  C15  C9
CONECT      C9     3 C10  C6   C8
CONECT      C6     3 C9   C5   H10
CONECT      C5     3 C6   C4   H11
CONECT      C8     3 C9   C7   H12
CONECT      C7     3 C8   C4   H13
CONECT      C4     3 C5   C7   O1
CONECT      O1     2 C4   C2
CONECT      C2     4 O1   C1   C3   H14
CONECT      C1     4 C2   H15  H16  H17
CONECT      C3     4 C2   H18  H19  H20
CONECT      H1     1 O6
CONECT      H2     1 O7
CONECT      H3     1 C13
CONECT      H4     1 O3
CONECT      H5     1 O2
CONECT      H6     1 N1
CONECT      H7     1 C11
CONECT      H8     1 C14
CONECT      H9     1 C15
CONECT      H10    1 C6
CONECT      H11    1 C5
CONECT      H12    1 C8
CONECT      H13    1 C7
CONECT      H14    1 C2
CONECT      H15    1 C1
CONECT      H16    1 C1
CONECT      H17    1 C1
CONECT      H18    1 C3
CONECT      H19    1 C3
CONECT      H20    1 C3
END   
HET    YS4             46
HETNAM     YS4 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)metha
HETNAM   2 YS4 nediyl]bis(phosphonic acid)
FORMUL      YS4    C15 H20 N2 O7 P2

RESIDUE   YS5     89
CONECT      CAV    4 CBB  CAZ  H1   H2
CONECT      CBB    4 CAV  OAG  CAY  H3
CONECT      OAG    2 CBB  H4
CONECT      CAY    3 CBB  CAA  CBC
CONECT      CAA    3 CAY  H6   H8
CONECT      CBC    4 CAY  OAH  CAW  H9
CONECT      OAH    2 CBC  H10
CONECT      CAW    4 CBC  CAZ  H11  H12
CONECT      CAZ    3 CAV  CAW  CAJ
CONECT      CAJ    3 CAZ  CAK  H14
CONECT      CAK    3 CAJ  CBA  H15
CONECT      CBA    3 CAK  CAQ  CBG
CONECT      CAQ    4 CBA  CAP  H17  H18
CONECT      CAP    4 CAQ  CAT  H19  H20
CONECT      CAT    4 CAP  CBI  H21  H22
CONECT      CBI    4 CAT  CAF  CBG  CBF
CONECT      CAF    4 CBI  H23  H24  H25
CONECT      CBG    4 CBA  CBI  CAU  H26
CONECT      CAU    4 CBG  CAS  H27  H28
CONECT      CAS    4 CAU  CBF  H29  H30
CONECT      CBF    4 CBI  CAS  CBD  H31
CONECT      CBD    4 CBF  CAE  CBE  H32
CONECT      CAE    4 CBD  H33  H34  H35
CONECT      CBE    4 CBD  CAX  CAR  H36
CONECT      CAX    4 CBE  CBH  H37  H38
CONECT      CBH    4 CAX  CAN  OAI  CAM
CONECT      CAN    4 CBH  CAD  H39  H40
CONECT      CAD    4 CAN  H41  H42  H43
CONECT      OAI    2 CBH  H44
CONECT      CAM    4 CBH  CAC  H45  H46
CONECT      CAC    4 CAM  H47  H48  H49
CONECT      CAR    4 CBE  CAO  H50  H51
CONECT      CAO    4 CAR  CAL  H52  H53
CONECT      CAL    4 CAO  CAB  H54  H55
CONECT      CAB    4 CAL  H56  H57  H58
CONECT      H1     1 CAV
CONECT      H2     1 CAV
CONECT      H3     1 CBB
CONECT      H4     1 OAG
CONECT      H6     1 CAA
CONECT      H8     1 CAA
CONECT      H9     1 CBC
CONECT      H10    1 OAH
CONECT      H11    1 CAW
CONECT      H12    1 CAW
CONECT      H14    1 CAJ
CONECT      H15    1 CAK
CONECT      H17    1 CAQ
CONECT      H18    1 CAQ
CONECT      H19    1 CAP
CONECT      H20    1 CAP
CONECT      H21    1 CAT
CONECT      H22    1 CAT
CONECT      H23    1 CAF
CONECT      H24    1 CAF
CONECT      H25    1 CAF
CONECT      H26    1 CBG
CONECT      H27    1 CAU
CONECT      H28    1 CAU
CONECT      H29    1 CAS
CONECT      H30    1 CAS
CONECT      H31    1 CBF
CONECT      H32    1 CBD
CONECT      H33    1 CAE
CONECT      H34    1 CAE
CONECT      H35    1 CAE
CONECT      H36    1 CBE
CONECT      H37    1 CAX
CONECT      H38    1 CAX
CONECT      H39    1 CAN
CONECT      H40    1 CAN
CONECT      H41    1 CAD
CONECT      H42    1 CAD
CONECT      H43    1 CAD
CONECT      H44    1 OAI
CONECT      H45    1 CAM
CONECT      H46    1 CAM
CONECT      H47    1 CAC
CONECT      H48    1 CAC
CONECT      H49    1 CAC
CONECT      H50    1 CAR
CONECT      H51    1 CAR
CONECT      H52    1 CAO
CONECT      H53    1 CAO
CONECT      H54    1 CAL
CONECT      H55    1 CAL
CONECT      H56    1 CAB
CONECT      H57    1 CAB
CONECT      H58    1 CAB
END   
HET    YS5             89
HETNAM     YS5 (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxy
HETNAM   2 YS5 heptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3
HETNAM   3 YS5 -diol
FORMUL      YS5    C32 H54 O3

RESIDUE   YSA     58
CONECT      CD1    3 CE1  CG   HD1
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CZ     3 CE1  OH   CE2
CONECT      OH     2 CZ   HOH
CONECT      CE2    3 CZ   CD2  HE2
CONECT      CD2    3 CE2  CG   HD2
CONECT      CG     3 CD1  CD2  CB
CONECT      CB     4 CG   CA   HB1  HB2
CONECT      CA     4 CB   N    C    HA
CONECT      N      3 CA   HN1  HN2
CONECT      C      3 CA   O    NAT
CONECT      O      1 C
CONECT      NAT    3 C    SBI  HAT
CONECT      SBI    4 NAT  OAD  OAE  O5'
CONECT      OAD    1 SBI
CONECT      OAE    1 SBI
CONECT      O5'    2 SBI  C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  H3
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  H1
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6  HN61 HN62
CONECT      HD1    1 CD1
CONECT      HE1    1 CE1
CONECT      HOH    1 OH
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HAT    1 NAT
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H3     1 O3'
CONECT      H2'    1 C2'
CONECT      H1     1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HN61    1 N6
CONECT     HN62    1 N6
END   
HET    YSA             58
HETSYN     YSA TYROSYLADENYLATE
HETNAM     YSA 5'-O-[N-(L-TYROSYL)SULFAMOYL]ADENOSINE
FORMUL      YSA    C19 H23 N7 O8 S1

RESIDUE   YSD     77
CONECT      CAB    4 CAK  H1   H2   H3
CONECT      CAK    4 CAB  CBD  H4   H5
CONECT      CBD    4 CAK  CAL  OAH  CAS
CONECT      CAL    4 CBD  CAC  H6   H7
CONECT      CAC    4 CAL  H8   H9   H10
CONECT      OAH    2 CBD  H11
CONECT      CAS    4 CBD  CAP  H12  H13
CONECT      CAP    4 CAS  CAY  H14  H15
CONECT      CAY    4 CAP  CAD  CBC  H16
CONECT      CAD    4 CAY  H17  H18  H19
CONECT      CBC    4 CAY  CAQ  CBE  H20
CONECT      CAQ    4 CBC  CAO  H21  H22
CONECT      CAO    4 CAQ  CBB  H23  H24
CONECT      CBB    4 CAO  CBE  CAX  H25
CONECT      CBE    4 CBC  CBB  CAE  CAR
CONECT      CAE    4 CBE  H26  H27  H28
CONECT      CAR    4 CBE  CAM  H29  H30
CONECT      CAM    4 CAR  CAN  H31  H32
CONECT      CAN    4 CAM  CAX  H33  H34
CONECT      CAX    3 CBB  CAN  CAJ
CONECT      CAJ    3 CAX  CAI  H35
CONECT      CAI    3 CAJ  CAW  H36
CONECT      CAW    3 CAI  CAU  CAT
CONECT      CAU    4 CAW  CBA  H37  H38
CONECT      CAT    4 CAW  CAZ  H39  H40
CONECT      CAZ    4 CAT  OAF  CAV  H41
CONECT      OAF    2 CAZ  H42
CONECT      CAV    3 CAZ  CAA  CBA
CONECT      CAA    3 CAV  H44  H45
CONECT      CBA    4 CAU  CAV  OAG  H47
CONECT      OAG    2 CBA  H48
CONECT      H1     1 CAB
CONECT      H2     1 CAB
CONECT      H3     1 CAB
CONECT      H4     1 CAK
CONECT      H5     1 CAK
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAC
CONECT      H9     1 CAC
CONECT      H10    1 CAC
CONECT      H11    1 OAH
CONECT      H12    1 CAS
CONECT      H13    1 CAS
CONECT      H14    1 CAP
CONECT      H15    1 CAP
CONECT      H16    1 CAY
CONECT      H17    1 CAD
CONECT      H18    1 CAD
CONECT      H19    1 CAD
CONECT      H20    1 CBC
CONECT      H21    1 CAQ
CONECT      H22    1 CAQ
CONECT      H23    1 CAO
CONECT      H24    1 CAO
CONECT      H25    1 CBB
CONECT      H26    1 CAE
CONECT      H27    1 CAE
CONECT      H28    1 CAE
CONECT      H29    1 CAR
CONECT      H30    1 CAR
CONECT      H31    1 CAM
CONECT      H32    1 CAM
CONECT      H33    1 CAN
CONECT      H34    1 CAN
CONECT      H35    1 CAJ
CONECT      H36    1 CAI
CONECT      H37    1 CAU
CONECT      H38    1 CAU
CONECT      H39    1 CAT
CONECT      H40    1 CAT
CONECT      H41    1 CAZ
CONECT      H42    1 OAF
CONECT      H44    1 CAA
CONECT      H45    1 CAA
CONECT      H47    1 CBA
CONECT      H48    1 OAG
END   
HET    YSD             77
HETNAM     YSD (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl
HETNAM   2 YSD ]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
FORMUL      YSD    C28 H46 O3

RESIDUE   YSH     39
CONECT      C1     3 N2   C5   H1
CONECT      N2     3 C1   N3   C6
CONECT      N3     2 N2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C1   C4   C20
CONECT      C6     3 N2   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  O14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      C12    2 C8   N13
CONECT      N13    1 C12
CONECT      O14    2 C9   C15
CONECT      C15    4 O14  C16 H151 H152
CONECT      C16    4 C15  C17  C18  C19
CONECT      C17    4 C16 H171 H172 H173
CONECT      C18    4 C16 H181 H182 H183
CONECT      C19    4 C16 H191 H192 H193
CONECT      C20    3 C5   O21  O22
CONECT      O21    2 C20  H21
CONECT      O22    1 C20
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H21    1 O21
END   
HET    YSH             39
HETSYN     YSH Y-700
HETNAM     YSH 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOX
HETNAM   2 YSH YLIC ACID
FORMUL      YSH    C16 H17 N3 O3

RESIDUE   YSO     18
CONECT      CAK    2 NAA  CAC
CONECT      NAA    1 CAK
CONECT      CAC    3 CAK  CAB  C5
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAL  HAD
CONECT      CAL    3 CAD  CAH  HAL
CONECT      CAH    3 CAL  NAM  C5
CONECT      NAM    3 CAH  NAJ  HAM
CONECT      NAJ    2 NAM  CAE
CONECT      CAE    3 NAJ  C5   NAI
CONECT      C5     3 CAC  CAH  CAE
CONECT      NAI    3 CAE HAI1 HAI2
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAL    1 CAL
CONECT      HAM    1 NAM
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    YSO             18
HETNAM     YSO 3-AMINO-1H-INDAZOLE-4-CARBONITRILE
FORMUL      YSO    C8 H6 N4

RESIDUE   YT3      1
END   
HET    YT3              1
HETNAM     YT3 YTTRIUM (III) ION
FORMUL      YT3    Y1 3+

RESIDUE   YTB     21
CONECT      O6     2 C5   HO6
CONECT      C5     4 O6   C4   C1   H5
CONECT      C4     4 C5   O4   C3   H4
CONECT      O4     2 C4   HO4
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C1     4 C5   N1   C2   H1
CONECT      N1     3 C1   HN1 HN1A
CONECT      C2     4 C3   C1   O2   H2
CONECT      O2     2 C2   HO2
CONECT      HO6    1 O6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      H2     1 C2
CONECT      HO2    1 O2
END   
HET    YTB             21
HETNAM     YTB (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol
FORMUL      YTB    C5 H11 N1 O4

RESIDUE   YTP     21
CONECT      C1     3 C2   C6   O11
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C10
CONECT      C7     3 C4   O8   C9
CONECT      O8     1 C7
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C6   H10 H10A H10B
CONECT      O11    2 C1  HO11
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HO11    1 O11
END   
HET    YTP             21
HETNAM     YTP 1-(4-hydroxy-3-methylphenyl)ethanone
FORMUL      YTP    C9 H10 O2

RESIDUE   YTR     32
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   O14
CONECT      C5     3 C4   C6   O16
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C13
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O11
CONECT      N10    3 C3   C9   C12
CONECT      O11    1 C9
CONECT      C12    4 N10  H12 H12A H12B
CONECT      C13    4 C7   H13 H13A H13B
CONECT      O14    2 C4   C15
CONECT      C15    4 O14  H15 H15A H15B
CONECT      O16    2 C5   C17
CONECT      C17    4 O16  H17 H17A H17B
CONECT      H1     1 C1
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     H17B    1 C17
END   
HET    YTR             32
HETNAM     YTR 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
FORMUL      YTR    C13 H15 N1 O3

RESIDUE   YTT     42
CONECT      OB     1 CB
CONECT      CB     3 OB   CAB  NA
CONECT      CAB    4 CB   CBB  NB   HAB
CONECT      CBB    4 CAB  CGB  HBB HBBA
CONECT      CGB    3 CBB  CD3  CD4
CONECT      CD3    3 CGB  CE3  HD3
CONECT      CE3    3 CD3  CZB  HE3
CONECT      CZB    3 CE3  OHB  CE4
CONECT      OHB    2 CZB HOHB
CONECT      CE4    3 CZB  CD4  HE4
CONECT      CD4    3 CGB  CE4  HD4
CONECT      NB     3 CAB  CA   HNB
CONECT      NA     3 CB   CAA  HNA
CONECT      CAA    4 NA   CA   CBA  HAA
CONECT      CA     3 NB   CAA  OA
CONECT      OA     1 CA
CONECT      CBA    4 CAA  CGA  HBA HBAA
CONECT      CGA    3 CBA  CD2  CD1
CONECT      CD2    3 CGA  CE2  HD2
CONECT      CE2    3 CD2  CZA  HE2
CONECT      CZA    3 CE2  OHA  CE1
CONECT      OHA    2 CZA HOHA
CONECT      CE1    3 CZA  CD1  HE1
CONECT      CD1    3 CGA  CE1  HD1
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HD3    1 CD3
CONECT      HE3    1 CE3
CONECT     HOHB    1 OHB
CONECT      HE4    1 CE4
CONECT      HD4    1 CD4
CONECT      HNB    1 NB
CONECT      HNA    1 NA
CONECT      HAA    1 CAA
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HOHA    1 OHA
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    YTT             42
HETSYN     YTT cyclo(tyrosyl-tyrosyl), Cyclo(tyr-tyr)
HETNAM     YTT (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
FORMUL      YTT    C18 H18 N2 O4

RESIDUE   YTZ     25
CONECT      O2     1 S1
CONECT      S1     4 O2   O1   C4   N2
CONECT      O1     1 S1
CONECT      C4     3 S1   C3   C8
CONECT      C3     3 C4   C2   H1
CONECT      C2     3 C3   C1   H2
CONECT      C8     3 C4   C9   H3
CONECT      C9     3 C8   C1   H4
CONECT      C1     3 C2   C9   N1
CONECT      N1     3 C1   H5   H6
CONECT      N2     3 S1   C5   H7
CONECT      C5     3 N2   S2   N3
CONECT      S2     2 C5   C7
CONECT      C7     3 S2   C6   H8
CONECT      C6     3 C7   N3   H9
CONECT      N3     2 C5   C6
CONECT      H1     1 C3
CONECT      H2     1 C2
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 N1
CONECT      H6     1 N1
CONECT      H7     1 N2
CONECT      H8     1 C7
CONECT      H9     1 C6
END   
HET    YTZ             25
HETSYN     YTZ Sulfathiazole
HETNAM     YTZ 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide
FORMUL      YTZ    C9 H9 N3 O2 S2

RESIDUE   YU7     38
CONECT      CL     1 C10
CONECT      C10    3 CL   C9   C5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C5   H6
CONECT      C5     3 C10  C6   C4
CONECT      C4     4 C5   N2  H41C H42C
CONECT      N2     3 C4   C3   C11
CONECT      C3     3 N2   C2   H3
CONECT      C11    3 N2   C12  H11
CONECT      C12    3 C11  C2   C13
CONECT      C2     3 C3   C12  C1
CONECT      C1     3 C2   N1   O1
CONECT      N1     3 C1   O2   H1
CONECT      O2     2 N1   H2
CONECT      O1     1 C1
CONECT      C13    3 C12  C18  C14
CONECT      C18    3 C13  C17  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C16  C14  H15
CONECT      C14    3 C13  C15  H14
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H6     1 C6
CONECT     H41C    1 C4
CONECT     H42C    1 C4
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H1     1 N1
CONECT      H18    1 C18
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT      H2     1 O2
END   
HET    YU7             38
HETNAM     YU7 1-[(2-chlorophenyl)methyl]-N-hydroxy-4-phenyl-1H-pyrrol
HETNAM   2 YU7 e-3-carboxamide
FORMUL      YU7    C18 H15 Cl1 N2 O2

RESIDUE   YUG     24
CONECT      O      2 C1   C1'
CONECT      C1     3 O    C2   C6
CONECT      C2     3 C1   C3   BR2
CONECT      BR4    1 C4
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H1
CONECT      C4     3 BR4  C3   C5
CONECT      BR3    1 C4'
CONECT      C5     3 C4   C6   H2
CONECT      C6     3 C1   C5   H3
CONECT      C1'    3 O    C2'  C6'
CONECT      C2'    3 C1'  C3'  BR1
CONECT      BR2    1 C2
CONECT      C3'    3 C2'  C4'  H4
CONECT      C4'    3 BR3  C3'  C5'
CONECT      BR1    1 C2'
CONECT      C5'    3 C4'  C6'  H5
CONECT      C6'    3 C1'  C5'  H6
CONECT      H1     1 O3
CONECT      H2     1 C5
CONECT      H3     1 C6
CONECT      H4     1 C3'
CONECT      H5     1 C5'
CONECT      H6     1 C6'
END   
HET    YUG             24
HETNAM     YUG 2,6-dibromo-3-(2,4-dibromophenoxy)phenol
FORMUL      YUG    C12 H6 Br4 O2

RESIDUE   YUN     38
CONECT      CAL    3 CAX  CAY  H1
CONECT      CAX    3 CAL  BR   CAH
CONECT      BR     1 CAX
CONECT      CAH    3 CAX  CAF  H2
CONECT      CAF    3 CAH  CAI  H3
CONECT      CAI    3 CAF  CAY  H4
CONECT      CAY    3 CAL  CAI  NAT
CONECT      NAT    3 CAY  C6   H5
CONECT      C6     3 NAT  C5   N1
CONECT      C5     3 C6   CAM  C4
CONECT      CAM    3 C5   CAZ  H6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H7
CONECT      N3     2 C2   C4
CONECT      C4     3 C5   N3   CAK
CONECT      CAK    3 C4   CAJ  H8
CONECT      CAJ    3 CAK  CAZ  H9
CONECT      CAZ    3 CAM  CAJ  NAS
CONECT      NAS    3 CAZ  CAW  H10
CONECT      CAW    3 NAS  OAC  CAO
CONECT      OAC    1 CAW
CONECT      CAO    4 CAW  CAN  H11  H12
CONECT      CAN    4 CAO  H13  H14  H15
CONECT      H1     1 CAL
CONECT      H2     1 CAH
CONECT      H3     1 CAF
CONECT      H4     1 CAI
CONECT      H5     1 NAT
CONECT      H6     1 CAM
CONECT      H7     1 C2
CONECT      H8     1 CAK
CONECT      H9     1 CAJ
CONECT      H10    1 NAS
CONECT      H11    1 CAO
CONECT      H12    1 CAO
CONECT      H13    1 CAN
CONECT      H14    1 CAN
CONECT      H15    1 CAN
END   
HET    YUN             38
HETNAM     YUN N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
FORMUL      YUN    C17 H15 Br1 N4 O1

RESIDUE   YVN     66
CONECT      OBH    1 PBF
CONECT      PBF    4 OBH  OBI  OBG  OBE
CONECT      OBI    2 PBF HOBI
CONECT      OBG    2 PBF HOBG
CONECT      OBE    2 PBF  CBD
CONECT      CBD    3 OBE  CBC  CBJ
CONECT      CBC    3 CBD  CBB  HBC
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  CBK  HBJ
CONECT      CBK    3 CBJ  CBA  HBK
CONECT      CBA    3 CBB  CBK  CAZ
CONECT      CAZ    4 CBA  CAF  CAG  HAZ
CONECT      CAF    4 CAZ  CAC  CAG  HAF
CONECT      CAC    3 CAF  OAD  NAB
CONECT      OAD    1 CAC
CONECT      NAB    3 CAC  CAA HNAB
CONECT      CAA    4 NAB HAA1 HAA2 HAA3
CONECT      CAG    4 CAZ  CAF  CAH  HAG
CONECT      CAH    3 CAG  OAI  NAJ
CONECT      OAI    1 CAH
CONECT      NAJ    3 CAH  CAK HNAJ
CONECT      CAK    4 NAJ  CAW  CAL  HAK
CONECT      CAW    4 CAK  CAX  CAY  HAW
CONECT      CAX    4 CAW HAX1 HAX2 HAX3
CONECT      CAY    4 CAW HAY1 HAY2 HAY3
CONECT      CAL    3 CAK  OAM  NAN
CONECT      OAM    1 CAL
CONECT      NAN    3 CAL  CAO HNAN
CONECT      CAO    4 NAN  CAT  CAP  HAO
CONECT      CAT    3 CAO  OAV  NAU
CONECT      OAV    1 CAT
CONECT      NAU    3 CAT HAU1 HAU2
CONECT      CAP    4 CAO  CAQ HAP1 HAP2
CONECT      CAQ    3 CAP  OAS  NAR
CONECT      OAS    1 CAQ
CONECT      NAR    3 CAQ HAR1 HAR2
xxCONECT     HOBI    1 OBI
xxCONECT     HOBG    1 OBG
CONECT      HBC    1 CBC
CONECT      HBB    1 CBB
CONECT      HBJ    1 CBJ
CONECT      HBK    1 CBK
CONECT      HAZ    1 CAZ
CONECT      HAF    1 CAF
CONECT     HNAB    1 NAB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT      HAK    1 CAK
CONECT      HAW    1 CAW
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT     HNAN    1 NAN
CONECT      HAO    1 CAO
CONECT     HAU1    1 NAU
CONECT     HAU2    1 NAU
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAR1    1 NAR
CONECT     HAR2    1 NAR
END   
HET    YVN             66
HETNAM     YVN N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)p
HETNAM   2 YVN henyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
FORMUL      YVN    C21 H30 N5 O9 P1

RESIDUE   YVQ     35
CONECT      CAV    3 CAF  CAU  CAR
CONECT      CAF    3 CAV  CAB  HAF
CONECT      CAB    3 CAF  CAA  HAB
CONECT      CAA    3 CAB  CAE  HAA
CONECT      CAE    3 CAA  CAU  HAE
CONECT      CAU    3 CAV  CAE  NAO
CONECT      NAO    3 CAU  CAI  H12
CONECT      CAI    3 NAO  CAR  HAI
CONECT      CAR    3 CAV  CAI  CAS
CONECT      CAS    3 CAR  CAD  NAW
CONECT      CAD    3 CAS  NAM  HAD
CONECT      NAM    2 CAD  CAT
CONECT      CAT    3 NAM  CAG  NAW
CONECT      CAG    3 CAT  NAL  HAG
CONECT      NAL    2 CAG  CAQ
CONECT      NAW    3 CAS  CAT  CAJ
CONECT      CAJ    3 NAW  CAQ  HAJ
CONECT      CAQ    3 NAL  CAJ  CAP
CONECT      CAP    3 CAQ  CAC  CAH
CONECT      CAC    3 CAP  NAK  HAC
CONECT      CAH    3 CAP  NAN  HAH
CONECT      NAN    2 CAH  NAK
CONECT      NAK    3 CAC  NAN  HAK
CONECT      HAF    1 CAF
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT      HAE    1 CAE
CONECT      HAI    1 CAI
CONECT      HAD    1 CAD
CONECT      HAG    1 CAG
CONECT      HAJ    1 CAJ
CONECT      HAC    1 CAC
CONECT      HAH    1 CAH
CONECT      HAK    1 NAK
CONECT      H12    1 NAO
END   
HET    YVQ             35
HETNAM     YVQ 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRA
HETNAM   2 YVQ ZINE
FORMUL      YVQ    C17 H12 N6

RESIDUE   YX0     39
CONECT      C1     4 C2   O1   O5   H1
CONECT      C2     4 C1   C3   O2   H2
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   O4   H4
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      O1     2 C1   C1'
CONECT      O2     2 C2   HA
CONECT      O3     2 C3   HB
CONECT      O4     2 C4   HC
CONECT      O5     2 C1   C5
CONECT      O5'    2 C5'  H5'
CONECT      C5'    3 O5'  C6'  C4'
CONECT      C6'    4 C5' H6'1 H6'2 H6'3
CONECT      C4'    3 C5'  C3'  N
CONECT      C3'    3 C4'  C2'  H3'
CONECT      C2'    3 C3'  C1'  O
CONECT      C1'    4 O1   C2' H1'1 H1'2
CONECT      O      2 C2'  N
CONECT      N      3 C4'  O    H
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HA     1 O2
CONECT      H4     1 C4
CONECT      HB     1 O3
CONECT      H5     1 C5
CONECT      HC     1 O4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT     H1'1    1 C1'
CONECT     H1'2    1 C1'
CONECT      H5'    1 O5'
CONECT     H6'1    1 C6'
CONECT     H6'2    1 C6'
CONECT     H6'3    1 C6'
CONECT      H3'    1 C3'
CONECT      H      1 N
END   
HET    YX0             39
HETNAM     YX0 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]
HETNAM   2 YX0 methyl 6-deoxy-alpha-L-galactopyranoside
FORMUL      YX0    C12 H19 N1 O7

RESIDUE   YX1     35
CONECT      O3     2 C3   H3
CONECT      C3     4 O3   C4   C2   HA
CONECT      C4     4 C3   O4   C5   H4
CONECT      O4     2 C4   HB
CONECT      C5     4 C4   C6   O5   H5
CONECT      C6     4 C5   O6  H6C1 H6C2
CONECT      O6     2 C6   H6
CONECT      O5     2 C5   C1
CONECT      C1     4 O5   O1   C2   H1
CONECT      O1     2 C1   HC
CONECT      C2     4 C3   C1   N2   H2
CONECT      N2     3 C2   CAM  HD
CONECT      CAM    3 N2   OAG  NAN
CONECT      OAG    1 CAM
CONECT      NAN    3 CAM  CAH  NAO
CONECT      CAH    4 NAN HAH1 HAH2 HAH3
CONECT      NAO    3 NAN  OAP  HAO
CONECT      OAP    2 NAO  HAP
CONECT      H3     1 O3
CONECT      HA     1 C3
CONECT      H4     1 C4
CONECT      H2     1 C2
CONECT      HB     1 O4
CONECT      H5     1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H6     1 O6
CONECT      H1     1 C1
CONECT      HC     1 O1
CONECT      HD     1 N2
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAH3    1 CAH
CONECT      HAO    1 NAO
CONECT      HAP    1 OAP
END   
HET    YX1             35
HETNAM     YX1 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino
HETNAM   2 YX1 }-beta-D-glucopyranose
FORMUL      YX1    C8 H17 N3 O7

RESIDUE   YYA     34
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CN   H1
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      CE     3 CZ   CD2  HE
CONECT      CH     3 CT   CZ   HH
CONECT      CN     4 N    HN   HNA  H8
CONECT      CT     3 CH   HT   HTA
CONECT      CZ     3 CE   CH   HZ
CONECT      CD1    4 CG2  HD1 HD1A HD1B
CONECT      CD2    4 CE   CG2  HD2 HD2A
CONECT      OG1    2 CB  HOG1
CONECT      CG2    4 CB   CD1  CD2  HG2
CONECT      OXT    2 C    HXT
CONECT      H1     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HE     1 CE
CONECT      HH     1 CH
CONECT      HN     1 CN
CONECT      HNA    1 CN
CONECT      H8     1 CN
CONECT      HT     1 CT
CONECT      HTA    1 CT
CONECT      HZ     1 CZ
CONECT      HD1    1 CD1
CONECT     HD1A    1 CD1
CONECT     HD1B    1 CD1
CONECT      HD2    1 CD2
CONECT     HD2A    1 CD2
CONECT     HOG1    1 OG1
CONECT      HG2    1 CG2
CONECT      HXT    1 OXT
END   
HET    YYA             34
HETNAM     YYA 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1
HETNAM   2 YYA -yl]-L-xylonic acid
FORMUL      YYA    C11 H19 N1 O3

RESIDUE   YYG     69
CONECT      P      4 OP1  OP2  OP3  O5'
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   O6   N1
CONECT      O6     1 C6
CONECT      N1     3 C6   C2   C12
CONECT      C2     3 N1   N2   N3
CONECT      N2     2 C2   C11
CONECT      N3     3 C2   C3   C4
CONECT      C3     4 N3   H31  H32  H33
CONECT      C4     3 N9   C5   N3
CONECT      C10    4 C11 H101 H102 H103
CONECT      C11    3 N2   C10  C12
CONECT      C12    3 N1   C11  C13
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16  N20  H15
CONECT      C16    3 C15  O17  O18
CONECT      O17    1 C16
CONECT      O18    2 C16  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      N20    3 C15  C21 HN20
CONECT      C21    3 N20  O22  O23
CONECT      O22    1 C21
CONECT      O23    2 C21  C24
CONECT      C24    4 O23 H241 H242 H243
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H15    1 C15
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     HN20    1 N20
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H243    1 C24
END   
HET    YYG             69
HETSYN     YYG MODIFIED GUANOSINE-5'-PHOSPHATE
HETNAM     YYG 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,
HETNAM   2 YYG 8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTY
HETNAM   3 YYG RIC ACID METHYL ESTER
FORMUL      YYG    C21 H29 N6 O12 P1

RESIDUE   YYY     39
CONECT      O3B    2 PB   H3B
CONECT      PB     4 O3B  O1B  O2B  O3A
CONECT      O1B    1 PB
CONECT      O2B    2 PB   H2B
CONECT      O3A    2 PB   PA
CONECT      PA     4 O3A  O1A  O2A  O5'
CONECT      O1A    1 PA
CONECT      O2A    2 PA   H2A
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  HA
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H1'    1 C1'
CONECT      HA     1 O3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H6     1 C6
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
xxCONECT      H3B    1 O3B
xxCONECT      H2B    1 O2B
xxCONECT      H2A    1 O2A
END   
HET    YYY             39
HETNAM     YYY DEOXYCYTIDINE DIPHOSPHATE
FORMUL      YYY    C9 H15 N3 O10 P2

RESIDUE   YZ6     67
CONECT      O4     1 C11
CONECT      C11    3 O4   C07  N
CONECT      C07    4 C11  O6   C06  H1
CONECT      O6     2 C07  C25
CONECT      C25    4 O6   H2   H3   H4
CONECT      C06    4 C07  O2   C05  H5
CONECT      O2     2 C06  H6
CONECT      C05    4 C06  O3   C04  H7
CONECT      O3     2 C05  H8
CONECT      C04    4 C05  O1   C03  H9
CONECT      O1     2 C04  H10
CONECT      C03    3 C04  C02  H11
CONECT      C02    3 C03  C01  H12
CONECT      C01    4 C02  C10  C09  C08
CONECT      C10    4 C01  H13  H14  H15
CONECT      C09    4 C01  H16  H17  H18
CONECT      C08    4 C01  H19  H20  H21
CONECT      N      3 C11  C12  H22
CONECT      C12    4 N    C13  H23  H24
CONECT      C13    4 C12  C14  H25  H26
CONECT      C14    4 C13  C16  C15  H27
CONECT      C16    3 C14  C19  O5
CONECT      C19    3 C16  C18  H28
CONECT      C18    3 C19  C17  H29
CONECT      C17    3 C18  O5   H30
CONECT      O5     2 C16  C17
CONECT      C15    3 C14  C24  C20
CONECT      C24    3 C15  C23  H31
CONECT      C23    3 C24  C22  H32
CONECT      C22    3 C23  C21  H33
CONECT      C21    3 C22  C20  H34
CONECT      C20    3 C15  C21  H35
CONECT      H1     1 C07
CONECT      H2     1 C25
CONECT      H3     1 C25
CONECT      H4     1 C25
CONECT      H5     1 C06
CONECT      H6     1 O2
CONECT      H7     1 C05
CONECT      H8     1 O3
CONECT      H9     1 C04
CONECT      H10    1 O1
CONECT      H11    1 C03
CONECT      H12    1 C02
CONECT      H13    1 C10
CONECT      H14    1 C10
CONECT      H15    1 C10
CONECT      H16    1 C09
CONECT      H17    1 C09
CONECT      H18    1 C09
CONECT      H19    1 C08
CONECT      H20    1 C08
CONECT      H21    1 C08
CONECT      H22    1 N
CONECT      H23    1 C12
CONECT      H24    1 C12
CONECT      H25    1 C13
CONECT      H26    1 C13
CONECT      H27    1 C14
CONECT      H28    1 C19
CONECT      H29    1 C18
CONECT      H30    1 C17
CONECT      H31    1 C24
CONECT      H32    1 C23
CONECT      H33    1 C22
CONECT      H34    1 C21
CONECT      H35    1 C20
END   
HET    YZ6             67
HETNAM     YZ6 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]
HETNAM   2 YZ6 -2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enami
HETNAM   3 YZ6 de
FORMUL      YZ6    C25 H35 N1 O6

RESIDUE   YZ9     27
CONECT      C3     4 C11  H31  H32  H33
CONECT      C11    4 C3   O2  H111 H112
CONECT      O1     1 C12
CONECT      O2     2 C11  C12
CONECT      C6     3 C2   C10  H6
CONECT      C5     3 C2   C9   H5
CONECT      C4     3 C1   C8   H4
CONECT      O3     2 C1   C7
CONECT      C2     3 C6   C5   C1
CONECT      C1     3 C4   O3   C2
CONECT      C7     3 O3   O5   C9
CONECT      C12    3 O1   O2   C9
CONECT      O4     2 C8   HO4
CONECT      O5     1 C7
CONECT      C10    3 C6   C8   H10
CONECT      C9     3 C5   C7   C12
CONECT      C8     3 C4   O4   C10
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H10    1 C10
END   
HET    YZ9             27
HETNAM     YZ9 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
FORMUL      YZ9    C12 H10 O5

RESIDUE   YZE     53
CONECT      C2     3 C4   H2   H2A
CONECT      C4     3 C2   C5   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   N10  H6
CONECT      C7     3 C6   O8   O9
CONECT      O8     1 C7
CONECT      O9     2 C7   HO9
CONECT      N10    3 C6   C11 HN10
CONECT      C11    3 N10  N12  O31
CONECT      N12    3 C11  C13 HN12
CONECT      C13    4 N12  C14  C28  H13
CONECT      C14    4 C13  C15  H14  H23
CONECT      C15    4 C14  C16  H15  H24
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  N18  H17 H17A
CONECT      N18    3 C17  C19 HN18
CONECT      C19    3 N18  C20  O27
CONECT      C20    3 C19  C21  C26
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  I24  C25
CONECT      I24    1 C23
CONECT      C25    3 C23  C26  H25
CONECT      C26    3 C20  C25  H26
CONECT      O27    1 C19
CONECT      C28    3 C13  O29  O30
CONECT      O29    1 C28
CONECT      O30    2 C28 HO30
CONECT      O31    1 C11
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      HO9    1 O9
CONECT     HN10    1 N10
CONECT     HN12    1 N12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT     HN18    1 N18
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     HO30    1 O30
CONECT      H23    1 C14
CONECT      H24    1 C15
END   
HET    YZE             53
HETNAM     YZE N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4-
HETNAM   2 YZE iodophenyl)carbonyl]-L-lysine
FORMUL      YZE    C19 H24 I1 N3 O6

RESIDUE     Z     32
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  C1'  H2' H2''
CONECT      C1'    4 O4'  C2'  N1   H1'
CONECT      N1     3 C1'  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H1'    1 C1'
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
xxCONECT     HOP3    1 OP3
END   
HET    Z               32
HETSYN     Z   2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
HETNAM     Z   1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)
HETNAM   2 Z   PYRIMIDIN-2(1H)-ONE
FORMUL      Z      C9 H13 N2 O7 P1

RESIDUE   Z00     51
CONECT      C1     3 S2   C10  C11
CONECT      S2     4 C1   O3   O4   N5
CONECT      O3     1 S2
CONECT      O4     1 S2
CONECT      N5     3 S2   C13  H5
CONECT      C6     4 C7   N27 H61C H62C
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     3 C7   C9   C12
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C1   C9   H10
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C8   C11  H12
CONECT      C13    3 N5   S14  N17
CONECT      S14    2 C13  C15
CONECT      C15    3 S14  N16  C18
CONECT      N16    2 C15  N17
CONECT      N17    2 C13  N16
CONECT      C18    4 C15  C19  C20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      C20    4 C18 H201 H202 H203
CONECT      C21    3 C22  N24  H21
CONECT      C22    3 C21  C26  C28
CONECT      C23    3 N24  C25  N27
CONECT      N24    2 C21  C23
CONECT      C25    3 C23  C26  CL
CONECT      C26    3 C22  C25  H26
CONECT      N27    3 C6   C23  H27
CONECT      C28    4 C22  F29  F30  F31
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      CL     1 C25
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H5     1 N5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H27    1 N27
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H21    1 C21
CONECT      H26    1 C26
END   
HET    Z00             51
HETNAM     Z00 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]E
HETNAM   2 Z00 THYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESUL
HETNAM   3 Z00 FONAMIDE
FORMUL      Z00    C19 H19 Cl1 F3 N5 O2 S2

RESIDUE   Z01     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   N1   H25 H25A
CONECT      N1     3 CB   C1  HN27
CONECT      C1     3 N1   O1   C2
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      O1     1 C1
CONECT      C2     4 C1   C23  C21  C22
CONECT      C23    4 C2   H76 H76A H76B
CONECT      C21    4 C2   H78 H78A H78B
CONECT      C22    4 C2   H80 H80A H80B
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      H25    1 CB
CONECT     H25A    1 CB
CONECT     HN27    1 N1
CONECT      H76    1 C23
CONECT     H76A    1 C23
CONECT     H76B    1 C23
CONECT      H78    1 C21
CONECT     H78A    1 C21
CONECT     H78B    1 C21
CONECT      H80    1 C22
CONECT     H80A    1 C22
CONECT     H80B    1 C22
CONECT      H2     1 N
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    Z01             29
HETNAM     Z01 3-[(2,2-dimethylpropanoyl)amino]-L-alanine
FORMUL      Z01    C8 H16 N2 O3

RESIDUE   Z02     32
CONECT      N01    3 C10  O19  O20
CONECT      N02    3 C11 HN02 HN0A
CONECT      N03    3 C07  C12 HN03
CONECT      N04    2 C13  C14
CONECT      C05    3 C06  C10  H05
CONECT      C06    3 C05  C07  C11
CONECT      C07    3 N03  C06  C08
CONECT      C08    3 C07  C09  H08
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 N01  C05  C09
CONECT      C11    3 N02  C06  O18
CONECT      C12    4 N03  C13  H12 H12A
CONECT      C13    3 N04  C12  C17
CONECT      C14    3 N04  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C13  C16  H17
CONECT      O18    1 C11
CONECT      O19    1 N01
CONECT      O20    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN03    1 N03
CONECT      H05    1 C05
CONECT      H08    1 C08
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    Z02             32
HETNAM     Z02 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
FORMUL      Z02    C13 H12 N4 O3

RESIDUE   Z04     46
CONECT      N01    3 C11  C16 HN01
CONECT      N02    3 C15 HN02 HN0A
CONECT      N03    2 C18  C19
CONECT      N04    2 C19  C20
CONECT      N05    3 C13  C21  C23
CONECT      N06    3 C19 HN06 HN0B
CONECT      N07    3 C14  O27  O28
CONECT      C08    3 C09  C14  H08
CONECT      C09    3 C08  C11  C15
CONECT      C11    3 N01  C09  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N05  C12  C14
CONECT      C14    3 N07  C08  C13
CONECT      C15    3 N02  C09  O25
CONECT      C16    4 N01  C17  H16 H16A
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 N03  C17  H18
CONECT      C19    3 N03  N04  N06
CONECT      C20    3 N04  C17  H20
CONECT      C21    4 N05  C22  H21 H21A
CONECT      C22    4 C21  O26  H22 H22A
CONECT      C23    4 N05  C24  H23 H23A
CONECT      C24    4 C23  O26  H24 H24A
CONECT      O25    1 C15
CONECT      O26    2 C22  C24
CONECT      O27    1 N07
CONECT      O28    1 N07
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN06    1 N06
CONECT     HN0B    1 N06
CONECT      H08    1 C08
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    Z04             46
HETNAM     Z04 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4
HETNAM   2 Z04 -yl)-5-nitrobenzamide
FORMUL      Z04    C16 H19 N7 O4

RESIDUE   Z06     28
CONECT      O10    1 C8
CONECT      C8     3 O10  C9   N7
CONECT      C9     4 C8  H91C H92C H93C
CONECT      N7     3 C8   C6   H7
CONECT      C6     3 N7   C5   C1
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   B14  C3
CONECT      B14    4 C4   O15  O16  OXT
CONECT      O15    2 B14  H15
CONECT      O16    2 B14  H16
CONECT      C3     3 C4   C2   H3
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C3   C1   C11
CONECT      C11    3 C2   O13  O12
CONECT      O13    1 C11
CONECT      O12    2 C11  H12
CONECT      OXT    2 B14  HXT
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H93C    1 C9
CONECT      H7     1 N7
CONECT      H5     1 C5
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H15    1 O15
CONECT      H16    1 O16
CONECT      HXT    1 OXT
CONECT      H12    1 O12
END   
HET    Z06             28
HETNAM     Z06 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
FORMUL      Z06    C9 H11 B1 N1 O6 1-

RESIDUE   Z0A     32
CONECT      N1     3 C1   H1   H18
CONECT      C1     4 N1   C2   C4   H2
CONECT      C2     4 C1   C3   H3   H4
CONECT      C3     4 C2   C5   C7   H5
CONECT      C4     4 C1   C8   H6   H7
CONECT      C5     3 C3   O1   N2
CONECT      O1     1 C5
CONECT      N2     3 C5   C6   H8
CONECT      C6     4 N2   C7   H9   H10
CONECT      C7     4 C3   C6   H11  H12
CONECT      C8     4 C4   C9   H13  H14
CONECT      C9     3 C8   C10  O2
CONECT      C10    4 C9   H15  H16  H17
CONECT      O2     1 C9
CONECT      H1     1 N1
CONECT      H2     1 C1
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      H5     1 C3
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 N2
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C10
CONECT      H16    1 C10
CONECT      H17    1 C10
CONECT      H18    1 N1
END   
HET    Z0A             32
HETNAM     Z0A (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one
FORMUL      Z0A    C10 H18 N2 O2

RESIDUE   Z0B     19
CONECT      CAO    3 CAN  CAL  CAM
CONECT      CAN    3 CAO  CAH  CAK
CONECT      CAH    3 CAN  CAD  HAH
CONECT      CAD    3 CAH  N    HAD
CONECT      CAL    3 CAO  N    HAL
CONECT      CAC    3 CAG  SAK  HAC
CONECT      CAG    3 CAC  CAM  HAG
CONECT      CAM    3 CAO  CAG  CAJ
CONECT      CAJ    3 CAM  NAC  SAK
CONECT      NAC    2 CAJ  CAK
CONECT      SAK    2 CAC  CAJ
CONECT      CAK    3 CAN  NAC  HAK
CONECT      N      2 CAD  CAL
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
END   
HET    Z0B             19
HETNAM     Z0B thieno[2,3-c][2,6]naphthyridine
FORMUL      Z0B    C10 H6 N2 S1

RESIDUE   Z0M     52
CONECT      CAZ    4 CAN  SAZ HAZ1 HAZ2
CONECT      CAN    4 CAZ  CAL HAN1 HAN2
CONECT      CAL    3 CAN  OAM  NAK
CONECT      OAM    1 CAL
CONECT      NAK    3 CAL  CAC  HAK
CONECT      CAB    4 OAG  CAA  CAC  HAB
CONECT      OAG    2 CAB  HAG
CONECT      CAA    4 CAB  OAH  CAF  HAA
CONECT      OAH    2 CAA  HAH
CONECT      CAF    4 CAA  CAI  NAE  HAF
CONECT      CAI    4 CAF  OAJ HAI1 HAI2
CONECT      OAJ    2 CAI  HAJ
CONECT      NAE    3 CAF  CAQ  CAD
CONECT      CAQ    3 NAE  CAP  HAQ
CONECT      CAD    3 NAE  NAO  CAC
CONECT      NAO    2 CAD  CAP
CONECT      CAP    3 CAQ  NAO  CAR
CONECT      CAR    4 CAP  CAS HAR1 HAR2
CONECT      CAS    4 CAR  CAT HAS1 HAS2
CONECT      CAT    3 CAS  CAU  CAY
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAC    4 NAK  CAB  CAD  HAC
CONECT      CAX    3 CAW  CAY  HAX
CONECT      CAY    3 CAT  CAX  HAY
CONECT      SAZ    2 CAZ  HAZ
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAZ    1 SAZ
CONECT      HAK    1 NAK
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAG    1 OAG
CONECT      HAA    1 CAA
CONECT      HAH    1 OAH
CONECT      HAF    1 CAF
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT      HAJ    1 OAJ
CONECT      HAQ    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAU    1 CAU
CONECT      HAY    1 CAY
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
END   
HET    Z0M             52
HETSYN     Z0M GLCNACSTATIN F
HETNAM     Z0M N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-P
HETNAM   2 Z0M HENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-Y
HETNAM   3 Z0M L]-3-SULFANYLPROPANAMIDE
FORMUL      Z0M    C19 H25 N3 O4 S1

RESIDUE   Z0O     34
CONECT      O      1 C
CONECT      C      3 O    N3   N
CONECT      N3     3 C    C9   H3
CONECT      C9     4 N3   C12  C11  C10
CONECT      C12    4 C9  H121 H122 H123
CONECT      C11    4 C9  H111 H112 H113
CONECT      C10    4 C9  H101 H102 H103
CONECT      N      3 C    C1   H
CONECT      C1     3 N    C8   C2
CONECT      C8     3 C1   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C3   N2
CONECT      C3     3 C6   C2   N1
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 C6   C5
CONECT      C5     3 N2   C4   H5
CONECT      C4     3 C5   N1   H4
CONECT      N1     2 C3   C4
CONECT      H3     1 N3
CONECT      H      1 N
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H4     1 C4
END   
HET    Z0O             34
HETNAM     Z0O 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
FORMUL      Z0O    C13 H16 N4 O1

RESIDUE   Z0W     20
CONECT      C2     3 N3   N1   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   H4
CONECT      C5     3 C4   C6   N2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   C7
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C12    3 C7   C11  N2
CONECT      C11    3 C12  C10  H11
CONECT      C10    3 C11  C9   H10
CONECT      C9     3 C8   C10  H9
CONECT      N2     3 C5   C12  HN2
CONECT      H2     1 C2
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H10    1 C10
END   
HET    Z0W             20
HETNAM     Z0W 5H-pyrimido[5,4-b]indole
FORMUL      Z0W    C10 H7 N3

RESIDUE   Z10     38
CONECT      F15    1 C14
CONECT      C14    3 F15  C13  C7
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C11  C10  C7
CONECT      C10    3 C8   C21  C17
CONECT      C21    3 C10  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C10  C18  H17
CONECT      C7     3 C14  C8   C5
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   C16  B    H3
CONECT      C16    4 C3  H161 H162 H163
CONECT      B      4 C3   O1   O2   OXT
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      OXT    2 B    HXT
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H4     1 N4
CONECT      H3     1 C3
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXT    1 OXT
END   
HET    Z10             38
HETNAM     Z10 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]
HETNAM   2 Z10 -trihydroxy-boron
FORMUL      Z10    C15 H16 B1 F1 N1 O4 1-

RESIDUE   Z12     43
CONECT     CL32    1 C31
CONECT      C31    3CL32  C30  C25
CONECT      C30    3 C31  C28  H30
CONECT      C28    3 C30 CL29  C27
CONECT     CL29    1 C28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C27  C25  H26
CONECT      C25    3 C31  C26  S20
CONECT      S20    4 C25  O21  O22  N23
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      N23    3 S20  C13 HN23
CONECT      C13    3 N23  C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 CL16  C17
CONECT     CL16    1 C15
CONECT      C17    3 C15  C18  O11
CONECT      C18    3 C17 CL19  C12
CONECT     CL19    1 C18
CONECT      C12    3 C13  C18  H12
CONECT      O11    2 C17  C8
CONECT      C8     3 O11  C7   C9
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 C7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C9     3 C8   N10  H9
CONECT      N10    2 C9   C5
CONECT      C5     3 C6   N10  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C1   C3   H2
CONECT      H30    1 C30
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     HN23    1 N23
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H7     1 C7
CONECT      H1     1 C1
CONECT      H9     1 C9
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    Z12             43
HETNAM     Z12 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl
HETNAM   2 Z12 ]benzenesulfonamide
FORMUL      Z12    C21 H12 Cl4 N2 O3 S1

RESIDUE   Z14     50
CONECT      N01    3 C11  C16 HN01
CONECT      N02    3 C15 HN02 HN0A
CONECT      N03    2 C18  C19
CONECT      N04    2 C19  C20
CONECT      N05    3 C13  C21  C23
CONECT      N06    3 C25 HN06 HN0B
CONECT      N07    3 C19 HN07 HN0C
CONECT      N08    3 C14  O27  O28
CONECT      C09    3 C10  C14  H09
CONECT      C10    3 C09  C11  C15
CONECT      C11    3 N01  C10  C12
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N05  C12  C14
CONECT      C14    3 N08  C09  C13
CONECT      C15    3 N02  C10  O26
CONECT      C16    4 N01  C17  H16 H16A
CONECT      C17    3 C16  C18  C20
CONECT      C18    3 N03  C17  H18
CONECT      C19    3 N03  N04  N07
CONECT      C20    3 N04  C17  H20
CONECT      C21    4 N05  C22  H21 H21A
CONECT      C22    4 C21  C25  H22 H22A
CONECT      C23    4 N05  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 N06  C22  C24  H25
CONECT      O26    1 C15
CONECT      O27    1 N08
CONECT      O28    1 N08
CONECT     HN01    1 N01
CONECT     HN02    1 N02
CONECT     HN0A    1 N02
CONECT     HN06    1 N06
CONECT     HN0B    1 N06
CONECT     HN07    1 N07
CONECT     HN0C    1 N07
CONECT      H09    1 C09
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
END   
HET    Z14             50
HETNAM     Z14 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)me
HETNAM   2 Z14 thyl]amino}-5-nitrobenzamide
FORMUL      Z14    C17 H22 N8 O3

RESIDUE   Z15     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   CL5  C6
CONECT      CL5    1 C5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C2   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    Z15             35
HETNAM     Z15 (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glu
HETNAM   2 Z15 citol
FORMUL      Z15    C12 H15 Cl1 O7

RESIDUE   Z16     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C1'    4 C2   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    Z16             35
HETNAM     Z16 (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glu
HETNAM   2 Z16 citol
FORMUL      Z16    C12 H15 Cl1 O7

RESIDUE   Z17     33
CONECT      C1     4 C2   C11  H1   H2
CONECT      C2     3 C1   O2   O4
CONECT      C3     3 C5   O1   C9
CONECT      N1     3 C7   H3   H4
CONECT      N2     3 C7   C10  H5
CONECT      C4     4 N5   H6   H7   H8
CONECT      C5     3 C3   N3   C11
CONECT      C6     4 C11  H9   H10  H11
CONECT      O1     1 C3
CONECT      N3     2 C5   N5
CONECT      O2     1 C2
CONECT      C7     3 N1   N2   N4
CONECT      O3     1 C10
CONECT      N4     2 C7   C8
CONECT      O4     2 C2   H13
CONECT      C8     3 N4   C9   N5
CONECT      C9     3 C3   C8   C10
CONECT      N5     3 C4   N3   C8
CONECT      C10    3 N2   O3   C9
CONECT      C11    4 C1   C5   C6   H14
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 N1
CONECT      H4     1 N1
CONECT      H5     1 N2
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C4
CONECT      H9     1 C6
CONECT      H10    1 C6
CONECT      H11    1 C6
CONECT      H13    1 O4
CONECT      H14    1 C11
END   
HET    Z17             33
HETNAM     Z17 (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropy
HETNAM   2 Z17 rimido[4,5-c]pyridazin-3-yl)butanoic acid
FORMUL      Z17    C11 H13 N5 O4

RESIDUE   Z19     21
CONECT      N1     2 N2   C5
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   N7   O9
CONECT      N7     3 C6   N8   HN7
CONECT      N8     3 N7   HN8 HN8A
CONECT      O9     1 C6
CONECT      C10    3 C3   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C4   C12  H13
CONECT      HN2    1 N2
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    Z19             21
HETNAM     Z19 1H-indazole-3-carbohydrazide
FORMUL      Z19    C8 H8 N4 O1

RESIDUE   Z20     35
CONECT      O24    1 N22
CONECT      N22    3 O24  O23  C18
CONECT      O23    1 N22
CONECT      C18    3 N22  C17  C19
CONECT      C17    3 C18  O25  C16
CONECT      O25    2 C17  H1
CONECT      C16    3 C17  C15  H2
CONECT      C15    3 C16  C14  H3
CONECT      C19    3 C18  C14  H4
CONECT      C14    3 C15  C19  C13
CONECT      C13    3 C14  C11  H5
CONECT      C11    3 C13  C10  S12
CONECT      C10    3 C11  O21  N9
CONECT      O21    1 C10
CONECT      N9     3 C10  C8   H14
CONECT      S12    2 C11  C8
CONECT      C8     3 N9   S12  N7
CONECT      N7     2 C8   C2
CONECT      C2     3 N7   C3   C1
CONECT      C3     3 C2   CL1  C4
CONECT      CL1    1 C3
CONECT      C4     3 C3   C5   H10
CONECT      C5     3 C4   C6   H11
CONECT      C6     3 C5   C1   H12
CONECT      C1     3 C2   C6   H13
CONECT      H1     1 O25
CONECT      H2     1 C16
CONECT      H3     1 C15
CONECT      H4     1 C19
CONECT      H5     1 C13
CONECT      H10    1 C4
CONECT      H11    1 C5
CONECT      H12    1 C6
CONECT      H13    1 C1
CONECT      H14    1 N9
END   
HET    Z20             35
HETNAM     Z20 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrob
HETNAM   2 Z20 enzylidene)-1,3-thiazolidin-4-one
FORMUL      Z20    C16 H10 Cl1 N3 O4 S1

RESIDUE   Z21     27
CONECT      BR     1 C
CONECT      C      3 BR   C1   N
CONECT      C1     3 C    C2   H1
CONECT      C2     3 C1   N2   C3
CONECT      N2     3 C2   C6   C5
CONECT      C6     4 N2   C7  H61C H62C
CONECT      C7     4 C6  H71C H72C H73C
CONECT      C5     3 N2   N1   C8
CONECT      N1     2 C5   C3
CONECT      C3     3 C2   N1   C4
CONECT      C4     3 C3   N    H4
CONECT      N      2 C    C4
CONECT      C8     3 C5   C9   N3
CONECT      C9     3 C8   N5   N4
CONECT      N5     3 C9  H51N H52N
CONECT      N4     2 C9   O
CONECT      O      2 N4   N3
CONECT      N3     2 C8   O
CONECT      H1     1 C1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H73C    1 C7
CONECT      H4     1 C4
CONECT     H51N    1 N5
CONECT     H52N    1 N5
END   
HET    Z21             27
HETNAM     Z21 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5
HETNAM   2 Z21 -oxadiazol-3-amine
FORMUL      Z21    C10 H9 Br1 N6 O1

RESIDUE   Z22     12
CONECT      S      2 S2   C
CONECT      S2     4 S    O1   O2   C2
CONECT      C      4 S    H    HA   HB
CONECT      O1     1 S2
CONECT      O2     1 S2
CONECT      C2     4 S2   H2   H3   H4
CONECT      H      1 C
CONECT      H2     1 C2
CONECT      H3     1 C2
CONECT      H4     1 C2
CONECT      HA     1 C
CONECT      HB     1 C
END   
HET    Z22             12
HETSYN     Z22 S-Methyl methanethiosulfonate
HETNAM     Z22 S-methyl methanesulfonothioate
FORMUL      Z22    C2 H6 O2 S2

RESIDUE   Z23     48
CONECT      C1     3 C2   C6   H29
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H31
CONECT      C6     3 C1   C5   H32
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C13  O14
CONECT      C11    3 C8   C12  F26
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C10  C12  F28
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C16  C18  H34
CONECT      C18    3 C17  C19  H35
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H36
CONECT      C21    3 C19  N22  N38
CONECT      N22    3 C21  H39  H46
CONECT      C23    3 C2   N24  N25
CONECT      N24    3 C23  H40  H48
CONECT      N25    3 C23  H41  H47
CONECT      F26    1 C11
CONECT      C27    4 C12  H42  H43  H44
CONECT      F28    1 C13
CONECT      N38    3 C21  H49  H50
CONECT      H29    1 C1
CONECT      H30    1 C3
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H39    1 N22
CONECT      H46    1 N22
CONECT      H40    1 N24
CONECT      H48    1 N24
CONECT      H41    1 N25
CONECT      H47    1 N25
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
CONECT      H49    1 N38
CONECT      H50    1 N38
END   
HET    Z23             48
HETSYN     Z23 ZK-805623
HETNAM     Z23 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
FORMUL      Z23    C20 H19 F2 N5 O2 2+

RESIDUE   Z25     27
CONECT      O3     1 C9
CONECT      C9     3 O3   O4   C8
CONECT      O4     2 C9   H1
CONECT      C8     4 C9   C7   H2   H3
CONECT      C7     4 C8   C5   H4   H5
CONECT      C5     3 C7   C6   N4
CONECT      C6     3 C5   O2   C3
CONECT      O2     1 C6
CONECT      C3     3 C6   C4   C2
CONECT      C4     3 C3   O1   N1
CONECT      O1     1 C4
CONECT      N4     2 C5   N3
CONECT      N3     3 N4   C2   H6
CONECT      C2     3 C3   N3   N2
CONECT      N2     2 C2   C1
CONECT      C1     3 N2   N5   N1
CONECT      N5     3 C1   H7   H8
CONECT      N1     3 C4   C1   H9
CONECT      H1     1 O4
CONECT      H2     1 C8
CONECT      H3     1 C8
CONECT      H4     1 C7
CONECT      H5     1 C7
CONECT      H7     1 N5
CONECT      H8     1 N5
CONECT      H9     1 N1
CONECT      H6     1 N3
END   
HET    Z25             27
HETNAM     Z25 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]p
HETNAM   2 Z25 yridazin-3-yl)propanoic acid
FORMUL      Z25    C9 H9 N5 O4

RESIDUE   Z27     43
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   S11
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   C6
CONECT      C5     3 S1   C4   C9
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8  CL10
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C5   C8   H9
CONECT     CL10    1 C7
CONECT      S11    2 C2   C17
CONECT      C12    3 C13  C18  H12
CONECT      C13    3 C12  C14  N22
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14 CL16  C17
CONECT     CL16    1 C15
CONECT      C17    3 S11  C15  C18
CONECT      C18    3 C12  C17  H18
CONECT      S19    4 O20  O21  N22  C24
CONECT      O20    1 S19
CONECT      O21    1 S19
CONECT      N22    3 C13  S19 HN22
CONECT      C24    3 S19  C25  C33
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  C32
CONECT      C28    4 C27  F29  F30  F31
CONECT      F29    1 C28
CONECT      F30    1 C28
CONECT      F31    1 C28
CONECT      C32    3 C27  C33  H32
CONECT      C33    3 C24  C32 CL34
CONECT     CL34    1 C33
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT     HN22    1 N22
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT      H32    1 C32
END   
HET    Z27             43
HETNAM     Z27 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl
HETNAM   2 Z27 )sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
FORMUL      Z27    C20 H10 Cl3 F3 N2 O2 S3

RESIDUE   Z2M     28
CONECT      C      3 O    C12  H
CONECT      N      2 N1   C4
CONECT      O      2 C    C1
CONECT      C1     3 O    C2   C11
CONECT      N1     3 N    C5   HN1
CONECT      C2     3 C1   C3   C7
CONECT      N2     2 C5   C6
CONECT      C3     3 C2   C4   C5
CONECT      C4     3 N    C3   C8
CONECT      C5     3 N1   N2   C3
CONECT      C6     3 N2   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C4   C9   C10  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 C1   C12  H11
CONECT      C12    3 C    C11  H12
CONECT      H      1 C
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    Z2M             28
HETNAM     Z2M 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
FORMUL      Z2M    C13 H11 N3 O1

RESIDUE   Z2T     38
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      CL6    1 C6
CONECT      C7     4 O4   H7   H7A  H7B
CONECT      C1'    4 C2   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    Z2T             38
HETNAM     Z2T (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)
HETNAM   2 Z2T -D-glucitol
FORMUL      Z2T    C13 H17 Cl1 O7

RESIDUE   Z30     37
CONECT      N1     2 N2   C13
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   C4   C12
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   C11  H6
CONECT      C7     4 C6   C8   C9   C10
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C7   H9   H9A  H9B
CONECT      C10    4 C7   H10 H10A H10B
CONECT      C11    4 C6   C12  H11 H11A
CONECT      C12    3 C3   C11  C13
CONECT      C13    3 N1   C12  C14
CONECT      C14    3 C13  N15  O17
CONECT      N15    3 C14  N16 HN15
CONECT      N16    3 N15 HN16 HN1A
CONECT      O17    1 C14
CONECT      HN2    1 N2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN15    1 N15
CONECT     HN16    1 N16
CONECT     HN1A    1 N16
END   
HET    Z30             37
HETNAM     Z30 (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carb
HETNAM   2 Z30 ohydrazide
FORMUL      Z30    C12 H20 N4 O1

RESIDUE   Z31     37
CONECT      C1     3 C2   H1   H1A
CONECT      C2     3 C1   C3   H2
CONECT      C3     4 C2   N4   H3   H3A
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N4   S6   N9
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   C11
CONECT      C8     3 C7   N9   N10
CONECT      N9     2 C5   C8
CONECT      N10    3 C8  HN10 HN1A
CONECT      C11    3 C7   C12  O22
CONECT      C12    3 C11  C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  C18
CONECT      C15    3 C14  C16  C21
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C12  C16  H17
CONECT      C18    3 C14  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C15  C20  H21
CONECT      O22    1 C11
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN4    1 N4
CONECT     HN10    1 N10
CONECT     HN1A    1 N10
CONECT      H13    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
END   
HET    Z31             37
HETNAM     Z31 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naph
HETNAM   2 Z31 thalen-2-yl)methanone
FORMUL      Z31    C17 H15 N3 O1 S1

RESIDUE   Z34     62
CONECT      C1     3 F1   C2   C6
CONECT      F1     1 C1
CONECT      C2     3 C1   C3   N31
CONECT      C3     3 C2   F2   C4
CONECT      F2     1 C3
CONECT      C4     3 C3   N5   O2
CONECT      N5     2 C4   C6
CONECT      C6     3 C1   N5   O1
CONECT      O11    2 C16  H11
CONECT      O1     2 C6   C11
CONECT      C11    3 O1   C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C17
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 O11  C11  C15
CONECT      C17    3 C13  N11  N12
CONECT      N11    2 C17 H111
CONECT      N12    3 C17 H121 H122
CONECT      O2     2 C4   C21
CONECT      C21    3 O2   C22  C26
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  C27
CONECT      C26    3 C21  C25  H26
CONECT      C27    3 C25  N21  N22
CONECT      N21    3 C27  C30  C28
CONECT      C30    4 N21 H301 H302 H303
CONECT      N22    2 C27  C29
CONECT      C28    4 N21  C29 H281 H282
CONECT      C29    4 N22  C28 H291 H292
CONECT      N31    3 C2   C32  C36
CONECT      C32    4 N31  C33 H321 H322
CONECT      C33    3 C32  O34  O35
CONECT      O34    1 C33
CONECT      O35    2 C33  H35
CONECT      C36    4 N31 H361 H362 H363
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H111    1 N11
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT      H35    1 O35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
END   
HET    Z34             62
HETNAM     Z34 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFL
HETNAM   2 Z34 UORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOX
HETNAM   3 Z34 Y]PYRIDIN-4-YL]-N-METHYLGLYCINE
FORMUL      Z34    C25 H24 F2 N6 O5

RESIDUE   Z3E     30
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H2   H
CONECT      O      1 C
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   OG1  H7   H7A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   OG1  CG2  HB
CONECT      OG1    2 C7   CB
CONECT      CG2    4 CB   HG2 HG2A HG2B
CONECT      OXT    2 C    HXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT      H8     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HG2    1 CG2
CONECT     HG2A    1 CG2
CONECT     HG2B    1 CG2
CONECT      HXT    1 OXT
END   
HET    Z3E             30
HETNAM     Z3E O-benzyl-L-threonine
FORMUL      Z3E    C11 H15 N1 O3

RESIDUE   Z3R     26
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   S9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   S9   C10
CONECT      S9     2 C4   C8
CONECT      C10    3 C8   C11  C14
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  S13  S15
CONECT      S13    2 C12  C14
CONECT      C14    3 C10  S13  H14
CONECT      S15    4 C12  O16  O17  N18
CONECT      O16    1 S15
CONECT      O17    1 S15
CONECT      N18    3 S15 H181 H182
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H6     1 C6
CONECT      H3     1 C3
CONECT      H11    1 C11
CONECT      H14    1 C14
CONECT     H181    1 N18
CONECT     H182    1 N18
END   
HET    Z3R             26
HETNAM     Z3R 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
FORMUL      Z3R    C11 H8 N2 O2 S3

RESIDUE   Z46     34
CONECT      N1     2 N2   C5
CONECT      N2     3 N1   C3   HN2
CONECT      C3     3 N2   C4   C10
CONECT      C4     3 C3   C5   C13
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   N7   O9
CONECT      N7     3 C6   N8   HN7
CONECT      N8     3 N7   HN8 HN8A
CONECT      O9     1 C6
CONECT      C10    4 C3   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  C14  H12
CONECT      C13    4 C4   C12  H13 H13A
CONECT      C14    4 C12  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      HN2    1 N2
CONECT      HN7    1 N7
CONECT      HN8    1 N8
CONECT     HN8A    1 N8
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    Z46             34
HETNAM     Z46 (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohyd
HETNAM   2 Z46 razide
FORMUL      Z46    C11 H18 N4 O1

RESIDUE   Z48     54
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   C14
CONECT      C3     3 C2   N4   H3
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   N6   N13
CONECT      N6     3 C5   C7   HN6
CONECT      C7     3 N6   C8   C12
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C7   C11  H12
CONECT      N13    2 C5   C14
CONECT      C14    3 C2   N13  C15
CONECT      C15    3 C14  C16  C20
CONECT      C16    3 C15  N17  H16
CONECT      N17    3 C16  C19 HN17
CONECT      C19    3 N17  C20  C21
CONECT      C20    3 C15  C19  H20
CONECT      C21    3 C19  O22  N23
CONECT      O22    1 C21
CONECT      N23    3 C21  C24 HN23
CONECT      C24    4 N23  C26  C28  H24
CONECT      C26    4 C24  O27  H26 H26A
CONECT      O27    2 C26 HO27
CONECT      C28    3 C24  C29  C33
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C28  C32  H33
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HN6    1 N6
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H16    1 C16
CONECT      H20    1 C20
CONECT     HN23    1 N23
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     HO27    1 O27
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT     HN17    1 N17
END   
HET    Z48             54
HETNAM     Z48 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenyla
HETNAM   2 Z48 mino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
FORMUL      Z48    C24 H23 N5 O2

RESIDUE   Z57     35
CONECT      C1     3 O1   C2   C6
CONECT      O1     2 C1   HO1
CONECT      C2     3 C1   C3   C1'
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   O4   C5
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   BR5  C6
CONECT      BR5    1 C5
CONECT      C6     3 C1   C5   H6
CONECT      C1'    4 C2   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      HO1    1 O1
CONECT      H3     1 C3
CONECT      HO4    1 O4
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H5'    1 C5'
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
END   
HET    Z57             35
HETNAM     Z57 (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-gluc
HETNAM   2 Z57 itol
FORMUL      Z57    C12 H15 Br1 O7

RESIDUE   Z59     48
CONECT      C1     3 N2   C3   O11
CONECT      N2     3 C1   C5   C20
CONECT      C3     4 C1   C4   O17  H3
CONECT      C4     4 C3   C6   O19  H4
CONECT      C5     4 N2   C7   C23  H5
CONECT      C6     3 C4   N8   O14
CONECT      C7     3 C5   C12  C24
CONECT      N8     3 C6   C18  HN8
CONECT      S9     2 C10  C13
CONECT      C10    3 S9   C15  C18
CONECT      O11    1 C1
CONECT      C12    3 C7   C21  H12
CONECT      C13    3 S9   C16  H13
CONECT      O14    1 C6
CONECT      C15    3 C10  C16  H15
CONECT      C16    3 C13  C15  H16
CONECT      O17    2 C3  HO17
CONECT      C18    4 N8   C10  H18 H18A
CONECT      O19    2 C4  HO19
CONECT      C20    4 N2   C25  H20 H20A
CONECT      C21    3 C12  C27  H21
CONECT      C23    4 C5   C25  H23 H23A
CONECT      C24    3 C7   C26  H24
CONECT      C25    4 C20  C23  H25 H25A
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     HO19    1 O19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    Z59             48
HETNAM     Z59 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-
HETNAM   2 Z59 1-yl]-N-(thiophen-2-ylmethyl)butanamide
FORMUL      Z59    C19 H22 N2 O4 S1

RESIDUE   Z5A     81
CONECT      N1T    3 C2T  C6T  C1'
CONECT      C2T    3 N1T  O2T  N3T
CONECT      O2T    1 C2T
CONECT      N3T    3 C2T  C4T  H3T
CONECT      C4T    3 N3T  O4T  C5T
CONECT      O4T    1 C4T
CONECT      C5T    3 C4T  C6T  C7T
CONECT      C6T    3 N1T  C5T  H6T
CONECT      C7T    4 C5T H7T1 H7T2 H7T3
CONECT      C5'    4 O5'  C4' H5'1 H5'2
CONECT      O5'    2 C5'  PA
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  C2'  NA3  H3'
CONECT      C2'    4 C3'  C1' H2'1 H2'2
CONECT      C1'    4 N1T  O4'  C2'  H1'
CONECT      NA3    2 C3'  N3B
CONECT      N3B    2 NA3  N3C
CONECT      N3C    1 N3B
CONECT      PA     4 O5'  O1P  O2P  OPA
CONECT      O1P    1 PA
CONECT      O2P    1 PA
CONECT      OPA    2 PA   PB
CONECT      PB     4 OPA  O3P  O4P  OPB
CONECT      O3P    1 PB
CONECT      O4P    1 PB
CONECT      OPB    2 PB   PC
CONECT      PC     4 OPB  O5P  O6P  OPC
CONECT      O5P    1 PC
CONECT      O6P    1 PC
CONECT      OPC    2 PC   PD
CONECT      PD     4 OPC  O7P  O8P  OPD
CONECT      O7P    1 PD
CONECT      O8P    1 PD
CONECT      OPD    2 PD   PE
CONECT      PE     4 OPD  O9P  OAP  O5B
CONECT      O9P    1 PE
CONECT      OAP    1 PE
CONECT      O5B    2 PE   C5B
CONECT      C5B    4 O5B  C4B H5A1 H5A2
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3'  C2B  H3B
CONECT      O3'    2 C3B HO'3
CONECT      C2B    4 C3B  O2'  C1B  H2'
CONECT      O2'    2 C2B HO'2
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H6A1 H6A2
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      H3T    1 N3T
CONECT      H6T    1 C6T
CONECT     H7T1    1 C7T
CONECT     H7T2    1 C7T
CONECT     H7T3    1 C7T
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     H2'1    1 C2'
CONECT     H2'2    1 C2'
CONECT      H1'    1 C1'
CONECT     H5A1    1 C5B
CONECT     H5A2    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO'3    1 O3'
CONECT      H2'    1 C2B
CONECT     HO'2    1 O2'
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H6A1    1 N6A
CONECT     H6A2    1 N6A
CONECT      H2A    1 C2A
END   
HET    Z5A             81
HETNAM     Z5A P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTA
HETNAM   2 Z5A PHOSPHATE
FORMUL      Z5A    C20 H24 N10 O22 P5 5-

RESIDUE   Z5K     40
CONECT      O01    1 S02
CONECT      S02    4 O01  N03  C11  O21
CONECT      N03    3 S02  C04  H03
CONECT      C04    4 N03  C05 H041 H042
CONECT      C05    4 C04  N06 H051 H052
CONECT      N06    3 C05  C07  C09
CONECT      C07    4 N06  C08 H071 H072
CONECT      C08    4 C07 H081 H082 H083
CONECT      C09    4 N06  C10 H091 H092
CONECT      C10    4 C09 H101 H102 H103
CONECT      C11    3 S02  C12  C20
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C18
CONECT      C14    4 C13  F15  F16  F17
CONECT      F15    1 C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      C18    3 C13  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C11  C19  H20
CONECT      O21    1 S02
CONECT      H03    1 N03
CONECT     H041    1 C04
CONECT     H042    1 C04
CONECT     H051    1 C05
CONECT     H052    1 C05
CONECT     H071    1 C07
CONECT     H072    1 C07
CONECT     H091    1 C09
CONECT     H092    1 C09
CONECT     H081    1 C08
CONECT     H082    1 C08
CONECT     H083    1 C08
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
CONECT      H12    1 C12
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    Z5K             40
HETNAM     Z5K N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesul
HETNAM   2 Z5K fonamide
FORMUL      Z5K    C13 H19 F3 N2 O2 S1

RESIDUE   Z5P     24
CONECT      N13    3 C12 H131 H132
CONECT      C10    3 C9   C11  H10
CONECT      N4     3 C6   C3   N5
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C7   H8
CONECT      C7     3 C8   C6   H7
CONECT      C6     3 N4   C7   C11
CONECT      C3     3 N4   C2   H3
CONECT      C12    4 N13  C11 H121 H122
CONECT      C2     3 C3   C1   H2
CONECT      C1     3 C2   N5   H1
CONECT      C11    3 C10  C6   C12
CONECT      N5     2 N4   C1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H7     1 C7
CONECT      H2     1 C2
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 N13
CONECT     H132    1 N13
END   
HET    Z5P             24
HETNAM     Z5P 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine
FORMUL      Z5P    C10 H11 N3

RESIDUE   Z60     28
CONECT      CL     1 C15
CONECT      N1     2 C2   C9
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2  H1N3 H2N3
CONECT      C4     3 C2   C5   S8
CONECT      C5     3 C4   C6   O7
CONECT      C6     3 C5   S14  C17
CONECT      O7     1 C5
CONECT      S8     2 C4   C9
CONECT      C9     3 N1   S8   N10
CONECT      N10    3 C9   C11 HN10
CONECT      C11    4 N10  C12 H111 H211
CONECT      C12    3 C11  C13 H112
CONECT      C13    3 C12 H113 H213
CONECT      S14    2 C6   C15
CONECT      C15    3 CL   S14  C16
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C6   C16  H17
CONECT     H1N3    1 N3
CONECT     H2N3    1 N3
CONECT     HN10    1 N10
CONECT     H111    1 C11
CONECT     H211    1 C11
CONECT     H112    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT      H16    1 C16
CONECT      H17    1 C17
END   
HET    Z60             28
HETNAM     Z60 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](5-ch
HETNAM   2 Z60 lorothiophen-2-yl)methanone
FORMUL      Z60    C11 H10 Cl1 N3 O1 S2

RESIDUE   Z62     33
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   N19
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      N19    3 C8   O20  O21
CONECT      O20    1 N19
CONECT      O21    1 N19
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    Z62             33
HETNAM     Z62 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-ni
HETNAM   2 Z62 trophenyl)methanone
FORMUL      Z62    C13 H12 N4 O3 S1

RESIDUE   Z63     30
CONECT      N1     2 C2   C14
CONECT      C2     3 N1   N3   C4
CONECT      N3     3 C2   HN3 HN3A
CONECT      C4     3 C2   C5   S13
CONECT      C5     3 C4   C6   O12
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   N9   H8
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C11  H10
CONECT      C11    3 C6   C10  H11
CONECT      O12    1 C5
CONECT      S13    2 C4   C14
CONECT      C14    3 N1   S13  N15
CONECT      N15    3 C14  C16 HN15
CONECT      C16    4 N15  C17  H16 H16A
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  H18 H18A
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN15    1 N15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    Z63             30
HETNAM     Z63 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyri
HETNAM   2 Z63 din-4-yl)methanone
FORMUL      Z63    C12 H12 N4 O1 S1

RESIDUE   Z64     47
CONECT      C1     3 C6   N2   N10
CONECT      C3     3 N2   N4   H3
CONECT      C5     3 C6   N4   N9
CONECT      C6     3 C1   C5   N7
CONECT      N2     2 C1   C3
CONECT      C8     3 N9   N7   H8
CONECT      C11    4 N10  H11 H11A H11B
CONECT      C12    4 C13  N10  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      N10    3 C1   C11  C12
CONECT      N4     2 C3   C5
CONECT      N9     2 C5   C8
CONECT      N7     3 C6   C8   HN7
CONECT      C16    3 C15  C20  C17
CONECT      C20    3 C16  C21  N19
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C17    3 C16  N18  C22
CONECT      N18    3 C17  N19 HN18
CONECT      N19    2 C20  N18
CONECT      C22    3 C17  O23  C26
CONECT      O23    2 C22  C24
CONECT      C24    3 O23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C22  C25  H26
CONECT      H3     1 C3
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      HN7    1 N7
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT     HN18    1 N18
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
END   
HET    Z64             47
HETNAM     Z64 N-[4-(5-furan-2-yl-3-methyl-1H-pyrazol-4-yl)butyl]-N-me
HETNAM   2 Z64 thyl-7H-purin-6-amine
FORMUL      Z64    C18 H21 N7 O1

RESIDUE   Z67     41
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   N8
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   O9   N20
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   C13  HN8
CONECT      O9     1 C6
CONECT      C10    3 C11  C15  S16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      S16    4 C10  O17  N18  O19
CONECT      O17    1 S16
CONECT      N18    3 S16 HN18 HN1A
CONECT      O19    1 S16
CONECT      N20    3 C6   C24 HN20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  F28
CONECT      C24    3 N20  C23  C25
CONECT      C25    3 C24  C26  F27
CONECT      C26    3 C21  C25  H26
CONECT      F27    1 C25
CONECT      F28    1 C23
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H26    1 C26
END   
HET    Z67             41
HETNAM     Z67 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)am
HETNAM   2 Z67 ino]-1,3-thiazole-5-carboxamide
FORMUL      Z67    C16 H13 F2 N5 O3 S2

RESIDUE   Z68     42
CONECT      C1     3 C2   C6   H1
CONECT      N1     3 O1   C2   O2
CONECT      O1     1 N1
CONECT      S1     2 C8   C10
CONECT      C2     3 C1   N1   C3
CONECT      N2     2 C9   C10
CONECT      O2     1 N1
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C10  C11  HN3
CONECT      O3     1 C7
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 C9  H1N4 H2N4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 O3   C4   C8
CONECT      C8     3 S1   C7   C9
CONECT      C9     3 N2   N4   C8
CONECT      C10    3 S1   N2   N3
CONECT      C11    4 N3   C12  C16  H11
CONECT      C12    4 C11  C13 H112 H212
CONECT      C13    4 C12  C14 H113 H213
CONECT      C14    4 C13  C15 H114 H214
CONECT      C15    4 C14  C16 H115 H215
CONECT      C16    4 C11  C15 H116 H216
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT     H1N4    1 N4
CONECT     H2N4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H11    1 C11
CONECT     H112    1 C12
CONECT     H212    1 C12
CONECT     H113    1 C13
CONECT     H213    1 C13
CONECT     H114    1 C14
CONECT     H214    1 C14
CONECT     H115    1 C15
CONECT     H215    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
END   
HET    Z68             42
HETNAM     Z68 [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrop
HETNAM   2 Z68 henyl)methanone
FORMUL      Z68    C16 H18 N4 O3 S1

RESIDUE   Z69    238
CONECT      O47    1 P46
CONECT      P46    4 O47  O48  O49  O45
CONECT      O48    2 P46 HO48
CONECT      O49    2 P46  C50
CONECT      C50    4 O49  C51  H50 H50A
CONECT      C51    4 C50  O52  C97  H51
CONECT      O52    2 C51  C53
CONECT      C53    4 O52  O54  C55  H53
CONECT      O54    2 C53 HO54
CONECT      C55    4 C53  C56  H55 H55A
CONECT      C56    4 C55  C57  H56 H56A
CONECT      C57    4 C56  C58  H57 H57A
CONECT      C58    4 C57  C59  H58 H58A
CONECT      C59    4 C58  C60  H59 H59A
CONECT      C60    4 C59  C61  H60 H60A
CONECT      C61    4 C60  C62  H61 H61A
CONECT      C62    4 C61  C63  H62 H62A
CONECT      C63    4 C62  C64  H63 H63A
CONECT      C64    4 C63  C65  H64 H64A
CONECT      C65    4 C64  C66  H65 H65A
CONECT      C66    4 C65  C67  H66 H66A
CONECT      C67    4 C66  C68  H67 H67A
CONECT      C68    4 C67  C69  H68 H68A
CONECT      C69    4 C68  H69 H69A H69B
CONECT      C97    4 C51  O70  H97 H97A
CONECT      O70    2 C97  C71
CONECT      C71    4 O70  O72  C73  H71
CONECT      O72    2 C71 HO72
CONECT      C73    4 C71  C74  H73 H73A
CONECT      C74    4 C73  C75  H74 H74A
CONECT      C75    4 C74  C76  H75 H75A
CONECT      C76    4 C75  C77  H76 H76A
CONECT      C77    4 C76  C78  H77 H77A
CONECT      C78    4 C77  C79  H78 H78A
CONECT      C79    4 C78  C80  H79 H79A
CONECT      C80    4 C79  C81  H80 H80A
CONECT      C81    4 C80  C82  C83  H81
CONECT      C82    4 C81  H82 H82A H82B
CONECT      C83    4 C81  C84  H83 H83A
CONECT      C84    4 C83  C85  H84 H84A
CONECT      C85    4 C84  C86  H85 H85A
CONECT      C86    4 C85  C87  H86 H86A
CONECT      C87    4 C86  C88  H87 H87A
CONECT      C88    4 C87  C89  H88 H88A
CONECT      C89    4 C88  C90  H89 H89A
CONECT      C90    4 C89  H90 H90A H90B
CONECT      O45    2 P46  C44
CONECT      C44    4 O45  C24  C31  H44
CONECT      C24    4 C44  C25  O23  H24
CONECT      C25    4 C24  O26  C27  H25
CONECT      O26    2 C25 HO26
CONECT      C27    4 C25  O28  C29  H27
CONECT      O28    2 C27 HO28
CONECT      C29    4 C27  O30  C31  H29
CONECT      O30    2 C29 HO30
CONECT      C31    4 C44  C29  O32  H31
CONECT      O32    2 C31  C33
CONECT      C33    4 O32  O34  C42  H33
CONECT      O34    2 C33  C35
CONECT      C35    4 O34  C36  C38  H35
CONECT      C36    4 C35  O37  H36 H36A
CONECT      O37    2 C36 HO37
CONECT      C38    4 C35  O39  C40  H38
CONECT      O39    2 C38 HO39
CONECT      C40    4 C38  O41  C42  H40
CONECT      O41    2 C40 HO41
CONECT      C42    4 C33  C40  O43  H42
CONECT      O43    2 C42 HO43
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C91  O21  H22
CONECT      C91    4 C22  O92  C93  H91
CONECT      O92    2 C91 HO92
CONECT      C93    4 C91  O94  C95  H93
CONECT      O94    2 C93 HO94
CONECT      C95    4 C93  O96  C20  H95
CONECT      O96    2 C95 HO96
CONECT      C20    4 C95  O21  C19  H20
CONECT      O21    2 C22  C20
CONECT      C19    4 C20  O18  H19 H19A
CONECT      O18    2 C19  C16
CONECT      C16    4 O18  O17  C15  H16
CONECT      O17    2 C16 HO17
CONECT      C15    4 C16  C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    4 C14  C12  H13 H13A
CONECT      C12    4 C13  C11  H12 H12A
CONECT      C11    4 C12  C10  H11 H11A
CONECT      C10    4 C11  C09  H10 H10A
CONECT      C09    4 C10  C08  H09 H09A
CONECT      C08    4 C09  C07  H08 H08A
CONECT      C07    4 C08  C06  H07 H07A
CONECT      C06    4 C07  C05  H06 H06A
CONECT      C05    4 C06  C04  H05 H05A
CONECT      C04    4 C05  C03  H04 H04A
CONECT      C03    4 C04  C02  H03 H03A
CONECT      C02    4 C03  C01  H02 H02A
CONECT      C01    4 C02  H01 H01A H01B
xxCONECT     HO48    1 O48
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     HO54    1 O54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H60    1 C60
CONECT     H60A    1 C60
CONECT      H61    1 C61
CONECT     H61A    1 C61
CONECT      H62    1 C62
CONECT     H62A    1 C62
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT      H65    1 C65
CONECT     H65A    1 C65
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT      H67    1 C67
CONECT     H67A    1 C67
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT      H69    1 C69
CONECT     H69A    1 C69
CONECT     H69B    1 C69
CONECT      H97    1 C97
CONECT     H97A    1 C97
CONECT      H71    1 C71
CONECT     HO72    1 O72
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H74    1 C74
CONECT     H74A    1 C74
CONECT      H75    1 C75
CONECT     H75A    1 C75
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT      H77    1 C77
CONECT     H77A    1 C77
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H79    1 C79
CONECT     H79A    1 C79
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT      H81    1 C81
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT     H82B    1 C82
CONECT      H83    1 C83
CONECT     H83A    1 C83
CONECT      H84    1 C84
CONECT     H84A    1 C84
CONECT      H85    1 C85
CONECT     H85A    1 C85
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT      H87    1 C87
CONECT     H87A    1 C87
CONECT      H88    1 C88
CONECT     H88A    1 C88
CONECT      H89    1 C89
CONECT     H89A    1 C89
CONECT      H90    1 C90
CONECT     H90A    1 C90
CONECT     H90B    1 C90
CONECT      H44    1 C44
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     HO26    1 O26
CONECT      H27    1 C27
CONECT     HO28    1 O28
CONECT      H29    1 C29
CONECT     HO30    1 O30
CONECT      H31    1 C31
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT     HO37    1 O37
CONECT      H38    1 C38
CONECT     HO39    1 O39
CONECT      H40    1 C40
CONECT     HO41    1 O41
CONECT      H42    1 C42
CONECT     HO43    1 O43
CONECT      H22    1 C22
CONECT      H91    1 C91
CONECT     HO92    1 O92
CONECT      H93    1 C93
CONECT     HO94    1 O94
CONECT      H95    1 C95
CONECT     HO96    1 O96
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H16    1 C16
CONECT     HO17    1 O17
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H09    1 C09
CONECT     H09A    1 C09
CONECT      H08    1 C08
CONECT     H08A    1 C08
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H05    1 C05
CONECT     H05A    1 C05
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H02    1 C02
CONECT     H02A    1 C02
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
END   
HET    Z69            238
HETNAM     Z69 (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-
HETNAM   2 Z69 trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gul
HETNAM   3 Z69 opyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexade
HETNAM   4 Z69 cyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}
HETNAM   5 Z69 propyl hydrogen (R)-phosphate
FORMUL      Z69    C72 H141 O24 P1

RESIDUE   Z70     25
CONECT      CA     4 C    C6   N    H1
CONECT      C      3 CA   OXT  O
CONECT      C3     3 C5   C7   N2
CONECT      C4     3 N2   N3   N4
CONECT      C5     3 C3   N3   H5
CONECT      C6     4 CA   C7   H6   H6A
CONECT      C7     4 C3   C6   H7   H7A
CONECT      N      3 CA   H    H2
CONECT      N2     3 C3   C4   HN2
CONECT      N3     2 C4   C5
CONECT      N4     3 C4   HN4 HN4A
CONECT      OXT    2 C    HXT
CONECT      O      1 C
CONECT      H1     1 CA
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      HXT    1 OXT
CONECT      HN2    1 N2
END   
HET    Z70             25
HETSYN     Z70 2-aminohomohistidine
HETNAM     Z70 (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid
FORMUL      Z70    C7 H12 N4 O2

RESIDUE   Z71     41
CONECT      C1     3 C2   S5   C6
CONECT      C2     3 C1   N3   N7
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   S5   N8
CONECT      S5     2 C1   C4
CONECT      C6     3 C1   O9   N20
CONECT      N7     3 C2   HN7 HN7A
CONECT      N8     3 C4   C13  HN8
CONECT      O9     1 C6
CONECT      C10    3 C11  C15  S16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 N8   C12  C14
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C10  C14  H15
CONECT      S16    4 C10  O17  N18  O19
CONECT      O17    1 S16
CONECT      N18    3 S16 HN18 HN1A
CONECT      O19    1 S16
CONECT      N20    3 C6   C24 HN20
CONECT      C21    3 C22  C26  H21
CONECT      C22    3 C21  C23  F27
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 N20  C23  C25
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C21  C25  F28
CONECT      F27    1 C22
CONECT      F28    1 C26
CONECT      HN7    1 N7
CONECT     HN7A    1 N7
CONECT      HN8    1 N8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     HN18    1 N18
CONECT     HN1A    1 N18
CONECT     HN20    1 N20
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
END   
HET    Z71             41
HETNAM     Z71 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)am
HETNAM   2 Z71 ino]-1,3-thiazole-5-carboxamide
FORMUL      Z71    C16 H13 F2 N5 O3 S2

RESIDUE   Z72     46
CONECT      C1     3 C2   OA   C14
CONECT      C2     3 C1   O3   C9
CONECT      O3     2 C2   C4
CONECT      C4     4 O3   C5   C8   H4
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C4   C7   H8   H8A
CONECT      C9     3 C2   O10  C12
CONECT      CA     3 OA   OB   C17
CONECT      OA     2 C1   CA
CONECT      OB     1 CA
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  H11 H11A H11B
CONECT      C12    3 C9   C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C1   C13  C15
CONECT      C15    3 C14  N16  C17
CONECT      N16    3 C15  C18 HN16
CONECT      C17    3 CA   C15  H17
CONECT      C18    3 N16  C19  C24
CONECT      C19    3 C18 CL20  C21
CONECT     CL20    1 C19
CONECT      C21    3 C19  N22  H21
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C18  C23 CL25
CONECT     CL25    1 C24
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     HN16    1 N16
CONECT      H17    1 C17
CONECT      H21    1 C21
CONECT      H23    1 C23
END   
HET    Z72             46
HETNAM     Z72 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-
HETNAM   2 Z72 7-methoxy-2H-chromen-2-one
FORMUL      Z72    C20 H18 Cl2 N2 O4

RESIDUE   Z73     38
CONECT      C1     3 C2   N3   C14
CONECT      C2     3 C1   N4   C13
CONECT      N3     2 C1   C5
CONECT      N4     3 C2   C6   C11
CONECT      C5     3 N3   C6   C10
CONECT      C6     3 N4   C5   N8
CONECT      C7     3 N8   C9   O19
CONECT      N8     2 C6   C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    3 N4   N12  C16
CONECT      N12    2 C11  C13
CONECT      C13    3 C2   N12  C15
CONECT      C14    4 C1   H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C11  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H171
CONECT      C18    4 C17  H18 H18A H181
CONECT      O19    2 C7   C20
CONECT      C20    4 O19  H20 H20A H20B
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT     H171    1 C17
CONECT     H181    1 C18
END   
HET    Z73             38
HETNAM     Z73 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2
HETNAM   2 Z73 -e]pyrazine
FORMUL      Z73    C15 H18 N4 O1

RESIDUE   Z74     88
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C24
CONECT      N1     3 C7   C16  HN1
CONECT      O1     1 S1
CONECT      S1     4 O1   O2   N3   C29
CONECT      C2     3 C1   C3   C8
CONECT      F2     1 C22
CONECT      N2     3 C8   C9   C10
CONECT      O2     1 S1
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 S1   C26  C27
CONECT      O3     1 C8
CONECT      C4     3 C3   C5   C7
CONECT      N4     3 C18  C28  HN4
CONECT      O4     1 C7
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C17  HO5
CONECT      C6     3 C1   C5   C15
CONECT      C7     3 N1   C4   O4
CONECT      C8     3 C2   N2   O3
CONECT      C9     4 N2   C13  H9   H9A
CONECT      C10    4 N2   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  H12 H12A H12B
CONECT      C13    4 C9   C14  H13 H13A
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C6   H15 H15A H15B
CONECT      C16    4 N1   C17  C19  H16
CONECT      C17    4 O5   C16  C18  H17
CONECT      C18    4 N4   C17  C26  H18
CONECT      C19    4 C16  C20  H19 H19A
CONECT      C20    3 C19  C21  C25
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 F2   C21  C23
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 F1   C23  C25
CONECT      C25    3 C20  C24  H25
CONECT      C26    4 N3   C18  H26 H26A
CONECT      C27    4 N3   C28  H27 H27A
CONECT      C28    4 N4   C27  H28 H28A
CONECT      C29    3 S1   C30  C34
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C29  C33  H34
CONECT      H1     1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
END   
HET    Z74             88
HETNAM     Z74 N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-
HETNAM   2 Z74 (phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipr
HETNAM   3 Z74 opylbenzene-1,3-dicarboxamide
FORMUL      Z74    C34 H42 F2 N4 O5 S1

RESIDUE   Z75     88
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C21
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C23
CONECT      N2     3 C15  C16  HN2
CONECT      O2     1 C15
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C25  C29  HN3
CONECT      O3     2 C17  HO3
CONECT      C4     3 C3   C5   C15
CONECT      N4     3 C26  C28  C30
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   C14
CONECT      C7     3 N1   O1   C2
CONECT      C8     4 N1   C12  H8   H8A
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  H11 H11A H11B
CONECT      C12    4 C8   C13  H12 H12A
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 N2   O2   C4
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 O3   C16  C25  H17
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 F2   C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 N3   C17  C26  H25
CONECT      C26    4 N4   C25  H26 H26A
CONECT      C28    4 N4   C29  H28 H28A
CONECT      C29    4 N3   C28  H29 H29A
CONECT      C30    4 N4   C31  H30 H30A
CONECT      C31    3 C30  C32  C36
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C31  C35  H36
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H32    1 C32
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
END   
HET    Z75             88
HETNAM     Z75 N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difl
HETNAM   2 Z75 uorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzen
HETNAM   3 Z75 e-1,3-dicarboxamide
FORMUL      Z75    C35 H44 F2 N4 O3

RESIDUE   Z76     90
CONECT      C1     3 C2   C6   H1
CONECT      F1     1 C21
CONECT      N1     3 C7   C8   C9
CONECT      O1     1 C7
CONECT      S1     4 N4   O6   O7   C40
CONECT      C2     3 C1   C3   C7
CONECT      F2     1 C23
CONECT      N2     3 C15  C16  HN2
CONECT      O2     1 C15
CONECT      C3     3 C2   C4   H3
CONECT      N3     3 C28  C29  HN3
CONECT      O3     2 C17  HO3
CONECT      C4     3 C3   C5   C15
CONECT      N4     3 S1   C25  C27
CONECT      C5     3 C4   C6   H5
CONECT      O5     2 C12  C34
CONECT      C6     3 C1   C5   C14
CONECT      O6     1 S1
CONECT      C7     3 N1   O1   C2
CONECT      O7     1 S1
CONECT      C8     4 N1   C11  C12  H8
CONECT      C9     4 N1   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C8   C10  H11 H11A
CONECT      C12    4 O5   C8   H12 H12A
CONECT      C14    4 C6   H14 H14A H14B
CONECT      C15    3 N2   O2   C4
CONECT      C16    4 N2   C17  C18  H16
CONECT      C17    4 O3   C16  C29  H17
CONECT      C18    4 C16  C19  H18 H18A
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 F1   C20  C22
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 F2   C22  C24
CONECT      C24    3 C19  C23  H24
CONECT      C25    4 N4   C29  H25 H25A
CONECT      C27    4 N4   C28  H27 H27A
CONECT      C28    4 N3   C27  H28 H28A
CONECT      C29    4 N3   C17  C25  H29
CONECT      C32    4 C38  H32 H32A H32B
CONECT      C34    4 O5   H34 H34A H34B
CONECT      C35    3 C36  C40  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C32  C37  C39
CONECT      C39    3 C38  C40  H39
CONECT      C40    3 S1   C35  C39
CONECT      H1     1 C1
CONECT      HN2    1 N2
CONECT      H3     1 C3
CONECT      HN3    1 N3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     H34B    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H39    1 C39
END   
HET    Z76             90
HETNAM     Z76 N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[
HETNAM   2 Z76 (3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)
HETNAM   3 Z76 -2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylben
HETNAM   4 Z76 zamide
FORMUL      Z76    C35 H42 F2 N4 O6 S1

RESIDUE   Z77     54
CONECT      N1     3 CAT  CAW  HN1
CONECT      N2     3 CAO  CAP  CAT
CONECT      N3     3 CAZ  CBB  HN3
CONECT      CAA    4 OAS  HAA HAAA HAAB
CONECT      CAB    4 CAU  HAB HABA HABB
CONECT      CAC    4 CAV  HAC HACA HACB
CONECT      OAD    1 CAZ
CONECT      OAE    2 CAN HOAE
CONECT      SAF    1 CAT
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAW  HAH
CONECT      CAI    3 CAG  CAX  HAI
CONECT      CAJ    3 CAW  CAX  HAJ
CONECT      CAK    3 CAU  CBA  HAK
CONECT      CAL    3 CAV  CBB  HAL
CONECT      CAM    3 CAY  CBA  HAM
CONECT      CAN    4 OAE  CAO  HAN HANA
CONECT      CAO    4 N2   CAN  HAO HAOA
CONECT      CAP    4 N2   CAY  HAP HAPA
CONECT      OAS    2 CAA  CAX
CONECT      CAT    3 N1   N2   SAF
CONECT      CAU    3 CAB  CAK  CAV
CONECT      CAV    3 CAC  CAL  CAU
CONECT      CAW    3 N1   CAH  CAJ
CONECT      CAX    3 CAI  CAJ  OAS
CONECT      CAY    3 CAM  CAP  CAZ
CONECT      CAZ    3 N3   OAD  CAY
CONECT      CBA    3 CAK  CAM  CBB
CONECT      CBB    3 N3   CAL  CBA
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAE    1 OAE
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
END   
HET    Z77             54
HETNAM     Z77 1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]
HETNAM   2 Z77 -1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
FORMUL      Z77    C22 H25 N3 O3 S1

RESIDUE   Z78     47
CONECT      N1     3 CAX  CAZ  HN1
CONECT      N2     3 CAO  CAP  CAS
CONECT      N3     3 CAS  CAW  HN3
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      OAB    1 CAS
CONECT      OAC    1 CAX
CONECT      OAD    2 CAN  H19
CONECT      FAE    1 CAU
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAU  HAH
CONECT      CAI    3 CAG  CAW  HAI
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAZ  HAK
CONECT      CAL    3 CAT  CAY  HAL
CONECT      CAM    3 CAV  CAY  HAM
CONECT      CAN    4 OAD  CAO  HAN  H20
CONECT      CAO    4 N2   CAN  HAO HAOA
CONECT      CAP    4 N2   CAV  HAP HAPA
CONECT      CAS    3 N2   N3   OAB
CONECT      CAT    3 CAA  CAJ  CAL
CONECT      CAU    3 FAE  CAH  CAW
CONECT      CAV    3 CAM  CAP  CAX
CONECT      CAW    3 N3   CAI  CAU
CONECT      CAX    3 N1   OAC  CAV
CONECT      CAY    3 CAL  CAM  CAZ
CONECT      CAZ    3 N1   CAK  CAY
CONECT      HN1    1 N1
CONECT      HN3    1 N3
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      H19    1 OAD
CONECT      H20    1 CAN
END   
HET    Z78             47
HETNAM     Z78 3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-ox
HETNAM   2 Z78 o-1,2-dihydroquinolin-3-yl)methyl]urea
FORMUL      Z78    C20 H20 F1 N3 O3

RESIDUE   Z79     29
CONECT      O4     1 C8
CONECT      C8     3 O4   N2   C7
CONECT      N2     3 C8   O5   HN2
CONECT      O5     2 N2   HO5
CONECT      C7     4 C8   N1   H7   H7A
CONECT      N1     3 C7   S1   HN1
CONECT      S1     4 N1   O1   O2   C3
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C3     3 S1   C6   C1
CONECT      C6     3 C3   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   O3   C2
CONECT      O3     2 C4   C9
CONECT      C9     4 O3   H9   H9A  H9B
CONECT      C2     3 C4   C1   H2
CONECT      C1     3 C3   C2   H1
CONECT      HN2    1 N2
CONECT      HO5    1 O5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      HN1    1 N1
CONECT      H6     1 C6
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H2     1 C2
CONECT      H1     1 C1
END   
HET    Z79             29
HETNAM     Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
FORMUL      Z79    C9 H12 N2 O5 S1

RESIDUE   Z80     40
CONECT      C1     3 N1   C2   C17
CONECT      N1     3 C1   C4   C12
CONECT      S1     2 C2   C3
CONECT      C2     3 C1   S1   C7
CONECT      N2     3 C14  C15  C16
CONECT      C3     3 S1   C4   C8
CONECT      C4     3 N1   C3   C11
CONECT      C5     3 C6   H1   C17
CONECT      C6     3 C5   C7   H2
CONECT      C7     3 C2   C6   H18
CONECT      C8     3 C3   C9   H3
CONECT      C9     3 C8   C10  H4
CONECT      C10    3 C9   C11  CL1
CONECT      C11    3 C4   C10  H5
CONECT      C12    4 N1   C13  H6   H7
CONECT      C13    4 C12  C14  H8   H9
CONECT      C14    4 N2   C13  H10  H11
CONECT      C15    4 N2   H12  H13  H14
CONECT      C16    4 N2   H15  H16  H17
CONECT      CL1    1 C10
CONECT      H1     1 C5
CONECT      H2     1 C6
CONECT      H3     1 C8
CONECT      H4     1 C9
CONECT      H5     1 C11
CONECT      H6     1 C12
CONECT      H7     1 C12
CONECT      H8     1 C13
CONECT      H9     1 C13
CONECT      H10    1 C14
CONECT      H11    1 C14
CONECT      H12    1 C15
CONECT      H13    1 C15
CONECT      H14    1 C15
CONECT      H15    1 C16
CONECT      H16    1 C16
CONECT      H17    1 C16
CONECT      C17    3 C1   C5   H20
CONECT      H18    1 C7
CONECT      H20    1 C17
END   
HET    Z80             40
HETNAM     Z80 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-
HETNAM   2 Z80 1-amine
FORMUL      Z80    C17 H19 Cl1 N2 S1

RESIDUE   Z81     44
CONECT      C1     3 C2   C3   H1
CONECT      F1     1 C16
CONECT      N1     2 C10  C11
CONECT      O1     1 C18
CONECT      C2     3 C1   C12  H2
CONECT      F2     1 C17
CONECT      N2     2 C19  C20
CONECT      C3     3 C1   C14  H3
CONECT      N3     3 C18  C19  C21
CONECT      C4     3 C5   C16  H4
CONECT      N4     3 C19  HN4 HN4A
CONECT      C5     3 C4   C17  H5
CONECT      C6     3 C10  C15  H6
CONECT      C7     3 C11  C15  H7
CONECT      C8     3 C12  C14  H8
CONECT      C9     3 C13  C16  H9
CONECT      C10    3 N1   C6   H10
CONECT      C11    3 N1   C7   H11
CONECT      C12    3 C2   C8   C13
CONECT      C13    3 C9   C12  C17
CONECT      C14    3 C3   C8   C20
CONECT      C15    3 C6   C7   C20
CONECT      C16    3 F1   C4   C9
CONECT      C17    3 F2   C5   C13
CONECT      C18    3 O1   N3   C20
CONECT      C19    3 N2   N3   N4
CONECT      C20    4 N2   C14  C15  C18
CONECT      C21    4 N3   H21 H21A H21B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
END   
HET    Z81             44
HETSYN     Z81 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH
HETSYN   2 Z81 THALEN-2-YL)-PROPENYL]-BENZOIC ACID
HETNAM     Z81 (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5
HETNAM   2 Z81 -pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one
FORMUL      Z81    C21 H16 F2 N4 O1

RESIDUE   Z82     15
CONECT      C1     3 C2   C6   C7
CONECT      O1     1 C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   BR4  C5
CONECT      BR4    1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C1   O1   O2
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      O2     2 C7   H51
CONECT      H51    1 O2
END   
HET    Z82             15
HETNAM     Z82 4-bromobenzoic acid
FORMUL      Z82    C7 H5 Br1 O2

RESIDUE   Z83     49
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      CAC    4 CBB  HAC HACA HACB
CONECT      OAD    2 CAT HOAD
CONECT      OAE    1 CAU
CONECT      OAF    1 CAT
CONECT      CAG    3 CAH  NAO  HAG
CONECT      CAH    3 CAG  SAS  HAH
CONECT      CAI    3 CAK  CAV  HAI
CONECT      CAJ    3 CAL  CAV  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAJ  CAW  HAL
CONECT      CAM    3 CAX  CAY  HAM
CONECT      CAN    4 CAT  CAV  HAN HANA
CONECT      NAO    2 CAG  CAZ
CONECT      NAP    2 CAX  NBA
CONECT      NAQ    3 CAU  CAY HNAQ
CONECT      NAR    3 CAU  CAZ HNAR
CONECT      SAS    2 CAH  CAZ
CONECT      CAT    3 OAD  OAF  CAN
CONECT      CAU    3 OAE  NAQ  NAR
CONECT      CAV    3 CAI  CAJ  CAN
CONECT      CAW    3 CAK  CAL  NBA
CONECT      CAX    3 CAM  NAP  CBB
CONECT      CAY    3 CAM  NAQ  NBA
CONECT      CAZ    3 NAO  NAR  SAS
CONECT      NBA    3 NAP  CAW  CAY
CONECT      CBB    4 CAA  CAB  CAC  CAX
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAD    1 OAD
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAQ    1 NAQ
CONECT     HNAR    1 NAR
END   
HET    Z83             49
HETSYN     Z83 2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-
HETSYN   2 Z83 1-yl)phenyl)acetic acid
HETNAM     Z83 (4-{3-tert-butyl-5-[(1,3-thiazol-2-ylcarbamoyl)amino]-1
HETNAM   2 Z83 H-pyrazol-1-yl}phenyl)acetic acid
FORMUL      Z83    C19 H21 N5 O3 S1

RESIDUE   Z84     65
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBI  HAB HABA HABB
CONECT      CAC    4 CBI  HAC HACA HACB
CONECT      CAD    4 CBI  HAD HADA HADB
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAH  NAS  HAF
CONECT      CAG    3 CAI  NAS  HAG
CONECT      CAH    3 CAF  CBB  HAH
CONECT      CAI    3 CAG  CBB  HAI
CONECT      CAJ    3 CAL  CBA  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAJ  CBD  HAL
CONECT      CAM    3 CAK  CBD  HAM
CONECT      CAN    3 SAY  CBC  HAN
CONECT      CAO    3 CBE  CBF  HAO
CONECT      CAP    4 CAQ  OAX  HAP HAPA
CONECT      CAQ    4 CAP  CBC  HAQ HAQA
CONECT      CAR    4 OAX  CBB  HAR HARA
CONECT      NAS    2 CAF  CAG
CONECT      NAT    2 CBC  CBG
CONECT      NAU    2 CBF  NBH
CONECT      NAV    3 CAZ  CBE HNAV
CONECT      NAW    3 CAZ  CBG HNAW
CONECT      OAX    2 CAP  CAR
CONECT      SAY    2 CAN  CBG
CONECT      CAZ    3 OAE  NAV  NAW
CONECT      CBA    3 CAA  CAJ  CAK
CONECT      CBB    3 CAH  CAI  CAR
CONECT      CBC    3 CAN  CAQ  NAT
CONECT      CBD    3 CAL  CAM  NBH
CONECT      CBE    3 CAO  NAV  NBH
CONECT      CBF    3 CAO  NAU  CBI
CONECT      CBG    3 NAT  NAW  SAY
CONECT      NBH    3 NAU  CBD  CBE
CONECT      CBI    4 CAB  CAC  CAD  CBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    Z84             65
HETSYN     Z84 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyr
HETSYN   2 Z84 idin-4-ylmethoxy)ethyl)thiazol-2-yl)urea
HETNAM     Z84 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{
HETNAM   2 Z84 4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
FORMUL      Z84    C26 H30 N6 O2 S1

RESIDUE   Z85     66
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBI  HAB HABA HABB
CONECT      CAC    4 CBI  HAC HACA HACB
CONECT      CAD    4 CBI  HAD HADA HADB
CONECT      OAE    1 CAZ
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAI    3 CAG  CBB  HAI
CONECT      CAJ    3 CAH  CBB  HAJ
CONECT      CAK    3 CAM  CBA  HAK
CONECT      CAL    3 CAN  CBA  HAL
CONECT      CAM    3 CAK  CBD  HAM
CONECT      CAN    3 CAL  CBD  HAN
CONECT      CAO    3 SAY  CBC  HAO
CONECT      CAP    3 CBE  CBF  HAP
CONECT      CAQ    4 CAR  OAX  HAQ HAQA
CONECT      CAR    4 CAQ  CBC  HAR HARA
CONECT      CAS    4 OAX  CBB  HAS HASA
CONECT      NAT    2 CBC  CBG
CONECT      NAU    2 CBF  NBH
CONECT      NAV    3 CAZ  CBE HNAV
CONECT      NAW    3 CAZ  CBG HNAW
CONECT      OAX    2 CAQ  CAS
CONECT      SAY    2 CAO  CBG
CONECT      CAZ    3 OAE  NAV  NAW
CONECT      CBA    3 CAA  CAK  CAL
CONECT      CBB    3 CAI  CAJ  CAS
CONECT      CBC    3 CAO  CAR  NAT
CONECT      CBD    3 CAM  CAN  NBH
CONECT      CBE    3 CAP  NAV  NBH
CONECT      CBF    3 CAP  NAU  CBI
CONECT      CBG    3 NAT  NAW  SAY
CONECT      NBH    3 NAU  CBD  CBE
CONECT      CBI    4 CAB  CAC  CAD  CBF
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT     HNAV    1 NAV
CONECT     HNAW    1 NAW
END   
HET    Z85             66
HETSYN     Z85 1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl-
HETSYN   2 Z85 1-p-tolyl-1H-pyrazol-5-yl)urea
HETNAM     Z85 1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-b
HETNAM   2 Z85 utyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
FORMUL      Z85    C27 H31 N5 O2 S1

RESIDUE   Z86     69
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      OAD    1 CBB
CONECT      OAE    1 CBC
CONECT      OAF    2 CBB HOAF
CONECT      CAG    3 CAH  CAI  HAG
CONECT      CAH    3 CAG  CAJ  HAH
CONECT      CAI    3 CAG  CAK  HAI
CONECT      CAJ    3 CAH  CBD  HAJ
CONECT      CAK    3 CAI  CBD  HAK
CONECT      CAL    3 CAN  CBE  HAL
CONECT      CAM    3 CAO  CBE  HAM
CONECT      CAN    3 CAL  CBG  HAN
CONECT      CAO    3 CAM  CBG  HAO
CONECT      CAP    3 SBA  CBF  HAP
CONECT      CAQ    3 CBH  CBI  HAQ
CONECT      CAR    4 CAS  OAZ  HAR HARA
CONECT      CAS    4 CAR  CBF  HAS HASA
CONECT      CAT    4 OAZ  CBD  HAT HATA
CONECT      CAU    4 CBB  CBE  HAU HAUA
CONECT      NAV    2 CBF  CBJ
CONECT      NAW    2 CBH  NBK
CONECT      NAX    3 CBC  CBI HNAX
CONECT      NAY    3 CBC  CBJ HNAY
CONECT      OAZ    2 CAR  CAT
CONECT      SBA    2 CAP  CBJ
CONECT      CBB    3 OAD  OAF  CAU
CONECT      CBC    3 OAE  NAX  NAY
CONECT      CBD    3 CAJ  CAK  CAT
CONECT      CBE    3 CAL  CAM  CAU
CONECT      CBF    3 CAP  CAS  NAV
CONECT      CBG    3 CAN  CAO  NBK
CONECT      CBH    3 CAQ  NAW  CBL
CONECT      CBI    3 CAQ  NAX  NBK
CONECT      CBJ    3 NAV  NAY  SBA
CONECT      NBK    3 NAW  CBG  CBI
CONECT      CBL    4 CAA  CAB  CAC  CBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAF    1 OAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
END   
HET    Z86             69
HETSYN     Z86 2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)-
HETSYN   2 Z86 3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid
HETNAM     Z86 (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbam
HETNAM   2 Z86 oyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic a
HETNAM   3 Z86 cid
FORMUL      Z86    C28 H31 N5 O4 S1

RESIDUE   Z87     46
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 CBL  HAB HABA HABB
CONECT      CAC    4 CBL  HAC HACA HACB
CONECT      OAE    1 CBC
CONECT      CAL    3 CAN  CBE  HAL
CONECT      CAM    3 CAO  CBE  HAM
CONECT      CAN    3 CAL  CBG  HAN
CONECT      CAO    3 CAM  CBG  HAO
CONECT      CAP    3 SBA  CBF  HAP
CONECT      CAQ    3 CBH  CBI  HAQ
CONECT      CAU    4 CBE  HAU HAUA HAUB
CONECT      NAV    2 CBF  CBJ
CONECT      NAW    2 CBH  NBK
CONECT      NAX    3 CBC  CBI HNAX
CONECT      NAY    3 CBC  CBJ HNAY
CONECT      SBA    2 CAP  CBJ
CONECT      CBC    3 OAE  NAX  NAY
CONECT      CBE    3 CAL  CAM  CAU
CONECT      CBF    3 CAP  NAV  HBF
CONECT      CBG    3 CAN  CAO  NBK
CONECT      CBH    3 CAQ  NAW  CBL
CONECT      CBI    3 CAQ  NAX  NBK
CONECT      CBJ    3 NAV  NAY  SBA
CONECT      NBK    3 NAW  CBG  CBI
CONECT      CBL    4 CAA  CAB  CAC  CBH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT     HAUB    1 CAU
CONECT     HNAX    1 NAX
CONECT     HNAY    1 NAY
CONECT      HBF    1 CBF
END   
HET    Z87             46
HETSYN     Z87 1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(thiazol-2
HETSYN   2 Z87 -yl)urea
HETNAM     Z87 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-(
HETNAM   2 Z87 1,3-thiazol-2-yl)urea
FORMUL      Z87    C18 H21 N5 O1 S1

RESIDUE   Z88     22
CONECT      CAA    4 CAK  HAA HAAA HAAB
CONECT      OAB    1 CAK
CONECT      OAC    1 SAN
CONECT      OAD    1 SAN
CONECT     BRAE    1 CAL
CONECT      CAF    3 CAH  CAL  HAF
CONECT      CAG    3 CAI  CAL  HAG
CONECT      CAH    3 CAF  CAM  HAH
CONECT      CAI    3 CAG  CAM  HAI
CONECT      NAJ    3 CAK  SAN HNAJ
CONECT      CAK    3 CAA  OAB  NAJ
CONECT      CAL    3BRAE  CAF  CAG
CONECT      CAM    3 CAH  CAI  SAN
CONECT      SAN    4 OAC  OAD  NAJ  CAM
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT     HNAJ    1 NAJ
END   
HET    Z88             22
HETNAM     Z88 N-[(4-bromophenyl)sulfonyl]acetamide
FORMUL      Z88    C8 H8 Br1 N1 O3 S1

RESIDUE   Z89     35
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   CAM  CAW
CONECT      O      2 C    HO
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CG     3 CB   OD1  OD2
CONECT      CAA    3 CAB  CAG  NAJ
CONECT      CAB    3 CAA  CAC  CAH
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAC BRAE  CAF
CONECT     BRAE    1 CAD
CONECT      CAF    3 CAD  CAG  HAF
CONECT      CAG    3 CAA  CAF  HAG
CONECT      CAH    3 CAB  CAI  CAL
CONECT      CAI    3 CAH  NAJ  OAK
CONECT      NAJ    3 CAA  CAI HNAJ
CONECT      OAK    1 CAI
CONECT      CAL    3 CAH  CAM  SAY
CONECT      CAM    3 N    CAL  OAZ
CONECT      CAW    3 N    SAX  SAY
CONECT      SAX    1 CAW
CONECT      SAY    2 CAL  CAW
CONECT      OAZ    1 CAM
CONECT      OD1    2 CG  HOD1
CONECT      OD2    1 CG
CONECT      OXT    1 C
CONECT      HO     1 O
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT     HNAJ    1 NAJ
CONECT     HOD1    1 OD1
END   
HET    Z89             35
HETSYN     Z89 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH
HETSYN   2 Z89 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
HETNAM     Z89 (2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-yl
HETNAM   2 Z89 idene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic 
HETNAM   3 Z89 acid
FORMUL      Z89    C15 H9 Br1 N2 O6 S2

RESIDUE   Z8B     33
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6  H1N6 H2N6
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   BR8  N9
CONECT      BR8    1 C8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O5'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  C5'  O5'  H4'
CONECT      C5'    4 C4'  N51 H15' H25'
CONECT      O5'    2 C1'  C4'
CONECT      N51    2 C5'  N52
CONECT      N52    2 N51  N53
CONECT      N53    1 N52
CONECT      H2     1 C2
CONECT     H1N6    1 N6
CONECT     H2N6    1 N6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT     H15'    1 C5'
CONECT     H25'    1 C5'
END   
HET    Z8B             33
HETNAM     Z8B 5'-azido-8-bromo-5'-deoxyadenosine
FORMUL      Z8B    C10 H11 Br1 N8 O3

RESIDUE   Z8Z     97
CONECT      O30    1 C29
CONECT      C29    3 O30  O31  N28
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  C33  H1   H2
CONECT      C33    3 C32  O37  C34
CONECT      O37    2 C33  C36
CONECT      C36    3 O37  N35  H3
CONECT      N35    2 C36  C34
CONECT      C34    3 C33  N35  H4
CONECT      N28    3 C29  C20  H5
CONECT      C20    4 N28  C21  C19  H6
CONECT      C21    4 C20  C22  H7   H8
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H9
CONECT      C26    3 C27  C25  H10
CONECT      C25    3 C26  C24  H11
CONECT      C24    3 C25  C23  H12
CONECT      C23    3 C22  C24  H13
CONECT      C19    4 C20  C18  H14  H15
CONECT      C18    4 C19  C17  H16  H17
CONECT      C17    4 C18  C38  N16  H18
CONECT      C38    4 C17  C39  H19  H20
CONECT      C39    3 C38  C44  C40
CONECT      C44    3 C39  C43  H21
CONECT      C43    3 C44  C42  H22
CONECT      C42    3 C43  C41  H23
CONECT      C41    3 C42  C40  H24
CONECT      C40    3 C39  C41  H25
CONECT      N16    3 C17  C14  H26
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C45  N12  H27
CONECT      C45    4 C13  C47  C46  H28
CONECT      C47    4 C45  H29  H30  H31
CONECT      C46    4 C45  H32  H33  H34
CONECT      N12    3 C13  C10  H35
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H36  H37  H38
CONECT      C07    4 N08  C06  H39  H40
CONECT      C06    3 C07  N05  C48
CONECT      N05    2 C06  C04
CONECT      C48    3 C06  S49  H41
CONECT      S49    2 C48  C04
CONECT      C04    3 N05  S49  C02
CONECT      C02    4 C04  C03  C01  H42
CONECT      C03    4 C02  H43  H44  H45
CONECT      C01    4 C02  H46  H47  H48
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C36
CONECT      H4     1 C34
CONECT      H5     1 N28
CONECT      H6     1 C20
CONECT      H7     1 C21
CONECT      H8     1 C21
CONECT      H9     1 C27
CONECT      H10    1 C26
CONECT      H11    1 C25
CONECT      H12    1 C24
CONECT      H13    1 C23
CONECT      H14    1 C19
CONECT      H15    1 C19
CONECT      H16    1 C18
CONECT      H17    1 C18
CONECT      H18    1 C17
CONECT      H19    1 C38
CONECT      H20    1 C38
CONECT      H21    1 C44
CONECT      H22    1 C43
CONECT      H23    1 C42
CONECT      H24    1 C41
CONECT      H25    1 C40
CONECT      H26    1 N16
CONECT      H27    1 C13
CONECT      H28    1 C45
CONECT      H29    1 C47
CONECT      H30    1 C47
CONECT      H31    1 C47
CONECT      H32    1 C46
CONECT      H33    1 C46
CONECT      H34    1 C46
CONECT      H35    1 N12
CONECT      H36    1 C09
CONECT      H37    1 C09
CONECT      H38    1 C09
CONECT      H39    1 C07
CONECT      H40    1 C07
CONECT      H41    1 C48
CONECT      H42    1 C02
CONECT      H43    1 C03
CONECT      H44    1 C03
CONECT      H45    1 C03
CONECT      H46    1 C01
CONECT      H47    1 C01
CONECT      H48    1 C01
END   
HET    Z8Z             97
HETNAM     Z8Z N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c
HETNAM   2 Z8Z arbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbon
HETNAM   3 Z8Z yl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide
FORMUL      Z8Z    C37 H48 N6 O5 S1

RESIDUE   Z90     81
CONECT      OAA    2 CBG HOAA
CONECT      OAB    1 CBH
CONECT      OAC    1 CBG
CONECT      OAD    2 CBH HOAD
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAJ  HAF
CONECT      CAG    3 CAE  CAK  HAG
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAI    3 CAH  CAM  HAI
CONECT      CAJ    3 CAF  CBI  HAJ
CONECT      CAK    3 CAG  CBI  HAK
CONECT      CAL    3 CAH  CBN  HAL
CONECT      CAM    3 CAI  CBO  HAM
CONECT      CAN    3 CAP  CBJ  HAN
CONECT      CAO    3 CAQ  CBJ  HAO
CONECT      CAP    3 CAN  CBK  HAP
CONECT      CAQ    3 CAO  CBK  HAQ
CONECT      CAR    3 CAT  CBL  HAR
CONECT      CAS    3 CAU  CBL  HAS
CONECT      CAT    3 CAR  CBM  HAT
CONECT      CAU    3 CAS  CBM  HAU
CONECT      CAV    4 CAW  CAX  HAV HAVA
CONECT      CAW    4 CAV  CBB  HAW HAWA
CONECT      CAX    4 CAV  CBG  HAX HAXA
CONECT      CAY    4 CAZ  CBI  HAY HAYA
CONECT      CAZ    4 CAY  CBJ  HAZ HAZA
CONECT      CBA    4 CBC  CBN  HBA HBAA
CONECT      CBB    4 CAW  NBP  HBB HBBA
CONECT      CBC    4 CBA  NBP  HBC HBCA
CONECT      CBD    4 OBF  CBK  HBD HBDA
CONECT      CBE    4 CBL  NBP  HBE HBEA
CONECT      OBF    2 CBD  CBO
CONECT      CBG    3 OAA  OAC  CAX
CONECT      CBH    3 OAB  OAD  CBM
CONECT      CBI    3 CAJ  CAK  CAY
CONECT      CBJ    3 CAN  CAO  CAZ
CONECT      CBK    3 CAP  CAQ  CBD
CONECT      CBL    3 CAR  CAS  CBE
CONECT      CBM    3 CAT  CAU  CBH
CONECT      CBN    3 CAL  CBA  CBO
CONECT      CBO    3 CAM  OBF  CBN
CONECT      NBP    3 CBB  CBC  CBE
CONECT     HOAA    1 OAA
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT     HAVA    1 CAV
CONECT      HAW    1 CAW
CONECT     HAWA    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBC    1 CBC
CONECT     HBCA    1 CBC
CONECT      HBD    1 CBD
CONECT     HBDA    1 CBD
CONECT      HBE    1 CBE
CONECT     HBEA    1 CBE
END   
HET    Z90             81
HETSYN     Z90 4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethy
HETSYN   2 Z90 l) amino)methyl(benzoic) acid)
HETNAM     Z90 4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy
HETNAM   2 Z90 }phenyl)ethyl]amino}methyl)benzoic acid
FORMUL      Z90    C36 H39 N1 O5

RESIDUE   Z92     40
CONECT      C1     4 O2   H1   H1A  H1B
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   C11
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9   H10 H10A H10B
CONECT      C11    3 C6   N12  C16
CONECT      N12    2 C11  N13
CONECT      N13    3 N12  C14 HN13
CONECT      C14    3 N13  O15  C16
CONECT      O15    1 C14
CONECT      C16    3 C11  C14  N17
CONECT      N17    2 C16  N18
CONECT      N18    3 N17  C19 HN18
CONECT      C19    3 N18  C20  C25
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21 CL23  C24
CONECT     CL23    1 C22
CONECT      C24    3 C22  C25  H24
CONECT      C25    3 C19  C24  H25
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HN13    1 N13
CONECT     HN18    1 N18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    Z92             40
HETSYN     Z92 (4Z)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen
HETSYN   2 Z92 yl)-2H-pyrazol-3-one
HETNAM     Z92 (4E)-4-[(4-chlorophenyl)hydrazono]-5-(3,4-dimethoxyphen
HETNAM   2 Z92 yl)-2,4-dihydro-3H-pyrazol-3-one
FORMUL      Z92    C17 H15 Cl1 N4 O3

RESIDUE   Z93     51
CONECT      N1     3 C2   C5   HN1
CONECT      C2     3 N1   C3   O7
CONECT      C3     4 C2   N4   C8   C23
CONECT      N4     3 C3   C5   HN4
CONECT      C5     3 N1   N4   O6
CONECT      O6     1 C5
CONECT      O7     1 C2
CONECT      C8     3 C3   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  C14
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C11  C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  N18  H17
CONECT      N18    2 C17  C19
CONECT      C19    3 C14  N18  H19
CONECT      N20    3 C21  C22  C23
CONECT      C21    3 N20  C25  H21
CONECT      C22    3 N20  C24  O30
CONECT      C23    4 C3   N20  H23 H23A
CONECT      C24    3 C22  C25  C29
CONECT      C25    3 C21  C24  C26
CONECT      C26    3 C25  C27  H26
CONECT      C27    3 C26  C28  H27
CONECT      C28    3 C27  C29  O31
CONECT      C29    3 C24  C28  H29
CONECT      O30    1 C22
CONECT      O31    2 C28  C32
CONECT      C32    4 O31  H32 H32A H32B
CONECT      HN1    1 N1
CONECT      HN4    1 N4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
CONECT      H29    1 C29
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
END   
HET    Z93             51
HETSYN     Z93 N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METH
HETSYN   2 Z93 YLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE
HETNAM     Z93 2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin
HETNAM   2 Z93 -4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium
FORMUL      Z93    C24 H19 N4 O4 1+

RESIDUE   Z94     28
CONECT      C1     4 C2   C3   N4   H1
CONECT      C2     3 C1   C5   C6
CONECT      C3     3 C1   N7   O8
CONECT      N4     3 C1   C9   HN4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C2   C11  H6
CONECT      N7     3 C3   C9   HN7
CONECT      O8     1 C3
CONECT      C9     3 N4   N7   O12
CONECT      C10    3 C5   C13  H10
CONECT      C11    3 C6   C13  H11
CONECT      O12    1 C9
CONECT      C13    3 C10  C11  N14
CONECT      N14    3 C13  C15 HN14
CONECT      C15    3 N14  C16  O17
CONECT      C16    4 C15  H16 H16A H16B
CONECT      O17    1 C15
CONECT      H1     1 C1
CONECT      HN4    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     HN14    1 N14
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    Z94             28
HETSYN     Z94 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI
HETSYN   2 Z94 D
HETNAM     Z94 N-{4-[(4S)-2,5-dioxoimidazolidin-4-yl]phenyl}acetamide
FORMUL      Z94    C11 H11 N3 O3

RESIDUE   Z96     69
CONECT      CL     1 C14
CONECT      C1     3 C7   C13  H1
CONECT      N1     3 C18  C19  C25
CONECT      O1     1 C25
CONECT      C2     3 C3   N4   C6
CONECT      N2     3 C23  C27  C28
CONECT      O2     2 C25  C29
CONECT      C3     3 C2   C4   C12
CONECT      N3     2 C21  C28
CONECT      O3     2 C11  HO3
CONECT      C4     3 C3   C5   H4
CONECT      N4     2 C2   C10
CONECT      C5     3 C4   C10  H5
CONECT      N5     3 C6   C17  C20
CONECT      C6     4 C2   N5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     3 C7   C9   C15
CONECT      C9     3 C8   C11  C12
CONECT      C10    3 N4   C5   H10
CONECT      C11    4 O3   C9   C27  H11
CONECT      C12    3 C3   C9   H12
CONECT      C13    3 C1   C14  H13
CONECT      C14    3 CL   C13  C15
CONECT      C15    3 C8   C14  H15
CONECT      C17    4 N5   C18  H17 H17A
CONECT      C18    4 N1   C17  H18 H18A
CONECT      C19    4 N1   C20  H19 H19A
CONECT      C20    4 N5   C19  H20 H20A
CONECT      C21    3 N3   C27  H21
CONECT      C22    4 C29  H22 H22A H22B
CONECT      C23    4 N2   H23 H23A H23B
CONECT      C24    4 C29  H24 H24A H24B
CONECT      C25    3 N1   O1   O2
CONECT      C26    4 C29  H26 H26A H26B
CONECT      C27    3 N2   C11  C21
CONECT      C28    3 N2   N3   H28
CONECT      C29    4 O2   C22  C24  C26
CONECT      H1     1 C1
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT     H22B    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT     H24B    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H28    1 C28
END   
HET    Z96             69
HETSYN     Z96 1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IM
HETSYN   2 Z96 IDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRI
HETSYN   3 Z96 DIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE
HETNAM     Z96 tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H
HETNAM   2 Z96 -imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]p
HETNAM   3 Z96 yridin-11-yl}piperazine-1-carboxylate
FORMUL      Z96    C28 H32 Cl1 N5 O3

RESIDUE   Z97     44
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 NE   CG   HD   HDA
CONECT      NE     2 CD   C4A
CONECT      CG     4 CB   CD   HG   HGA
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      C4A    3 C4   NE   H4A
CONECT      C5A    4 C5   OP4  H5A H5AA
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      OXT    2 C   HOXT
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
xxCONECT     HOP2    1 OP2
xxCONECT     HOP3    1 OP3
CONECT     HOXT    1 OXT
END   
HET    Z97             44
HETNAM     Z97 (E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]p
HETNAM   2 Z97 yridin-4-yl}methylidene)-L-ornithine
FORMUL      Z97    C13 H20 N3 O7 P1

RESIDUE   Z98     41
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      2 C    HO
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   C2A
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   HO3
CONECT      C4     3 C3   C5   C4A
CONECT      C5     3 C4   C6   C5A
CONECT      C6     3 N1   C5   H6
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      ND     2 CG   C4A
CONECT      CG     4 CB   ND   HG   HGA
CONECT      C2A    4 C2   H2A H2AA H2AB
CONECT      C4A    3 C4   ND   H4A
CONECT      C5A    4 C5   OP4  H5A H5AA
CONECT      OP1    2 P   HOP1
CONECT      OP2    1 P
CONECT      OP3    2 P   HOP3
CONECT      OP4    2 P    C5A
CONECT      OXT    1 C
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HO     1 O
CONECT      HO3    1 O3
CONECT      H6     1 C6
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT      H2A    1 C2A
CONECT     H2AA    1 C2A
CONECT     H2AB    1 C2A
CONECT      H4A    1 C4A
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
xxCONECT     HOP1    1 OP1
xxCONECT     HOP3    1 OP3
END   
HET    Z98             41
HETNAM     Z98 (2S)-2-amino-4-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphono
HETNAM   2 Z98 oxy)methyl]pyridin-4-yl}methylidene]amino}butanoic acid
FORMUL      Z98    C12 H18 N3 O7 P1

RESIDUE   Z99     45
CONECT      NAA    3 CAY HNAA HNAB
CONECT      OAB    1 CAQ
CONECT      OAC    2 CAR HOAC
CONECT      OAD    2 CAQ HOAD
CONECT      OAE    1 CAR
CONECT      CAF    3 CAH  CAJ  HAF
CONECT      CAG    3 CAI  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAG  CAM  HAI
CONECT      CAJ    3 CAF  CAS  HAJ
CONECT      CAK    3 CAG  CAT  HAK
CONECT      CAL    3 CAH  CAU  HAL
CONECT      CAM    3 CAI  CAV  HAM
CONECT      CAN    4 CAW  CAY  HAN HANA
CONECT      CAO    4 CAX  CAZ  HAO HAOA
CONECT      OAP    2 CAS  CAT
CONECT      CAQ    3 OAB  OAD  CAX
CONECT      CAR    3 OAC  OAE  CAY
CONECT      CAS    3 CAJ  OAP  CAU
CONECT      CAT    3 CAK  OAP  CAV
CONECT      CAU    3 CAL  CAS  CAW
CONECT      CAV    3 CAM  CAT  CAW
CONECT      CAW    4 CAN  CAU  CAV  HAW
CONECT      CAX    4 CAO  CAQ  CAZ  HAX
CONECT      CAY    4 NAA  CAN  CAR  CAZ
CONECT      CAZ    4 CAO  CAX  CAY  HAZ
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT     HOAC    1 OAC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAZ    1 CAZ
END   
HET    Z99             45
HETSYN     Z99 (1S,2S)-2-[(2S)-2-amino-1-hydroxy-1-oxo-3-(9H-xanthen-9
HETSYN   2 Z99 -yl)propan-2-yl]cyclopropane-1-carboxylic acid
HETNAM     Z99 2-[(1S,2S)-2-carboxycyclopropyl]-3-(9H-xanthen-9-yl)-D-
HETNAM   2 Z99 alanine
FORMUL      Z99    C20 H19 N1 O5

RESIDUE   Z9Z    100
CONECT      O30    1 C29
CONECT      C29    3 O30  O31  N28
CONECT      O31    2 C29  C32
CONECT      C32    4 O31  C33  H1   H2
CONECT      C33    3 C32  C38  C34
CONECT      C38    3 C33  N37  H3
CONECT      N37    2 C38  C36
CONECT      C36    3 N37  C35  H4
CONECT      C35    3 C36  C34  H5
CONECT      C34    3 C33  C35  H6
CONECT      N28    3 C29  C20  H7
CONECT      C20    4 N28  C21  C19  H8
CONECT      C21    4 C20  C22  H9   H10
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  C26  H11
CONECT      C26    3 C27  C25  H12
CONECT      C25    3 C26  C24  H13
CONECT      C24    3 C25  C23  H14
CONECT      C23    3 C22  C24  H15
CONECT      C19    4 C20  C18  H16  H17
CONECT      C18    4 C19  C17  H18  H19
CONECT      C17    4 C18  C39  N16  H20
CONECT      C39    4 C17  C40  H21  H22
CONECT      C40    3 C39  C45  C41
CONECT      C45    3 C40  C44  H23
CONECT      C44    3 C45  C43  H24
CONECT      C43    3 C44  C42  H25
CONECT      C42    3 C43  C41  H26
CONECT      C41    3 C40  C42  H27
CONECT      N16    3 C17  C14  H28
CONECT      C14    3 N16  O15  C13
CONECT      O15    1 C14
CONECT      C13    4 C14  C46  N12  H29
CONECT      C46    4 C13  C48  C47  H30
CONECT      C48    4 C46  H31  H32  H33
CONECT      C47    4 C46  H34  H35  H36
CONECT      N12    3 C13  C10  H37
CONECT      C10    3 N12  O11  N08
CONECT      O11    1 C10
CONECT      N08    3 C10  C09  C07
CONECT      C09    4 N08  H38  H39  H40
CONECT      C07    4 N08  C06  H41  H42
CONECT      C06    3 C07  N05  C49
CONECT      N05    2 C06  C04
CONECT      C49    3 C06  S50  H43
CONECT      S50    2 C49  C04
CONECT      C04    3 N05  S50  C02
CONECT      C02    4 C04  C03  C01  H44
CONECT      C03    4 C02  H45  H46  H47
CONECT      C01    4 C02  H48  H49  H50
CONECT      H1     1 C32
CONECT      H2     1 C32
CONECT      H3     1 C38
CONECT      H4     1 C36
CONECT      H5     1 C35
CONECT      H6     1 C34
CONECT      H7     1 N28
CONECT      H8     1 C20
CONECT      H9     1 C21
CONECT      H10    1 C21
CONECT      H11    1 C27
CONECT      H12    1 C26
CONECT      H13    1 C25
CONECT      H14    1 C24
CONECT      H15    1 C23
CONECT      H16    1 C19
CONECT      H17    1 C19
CONECT      H18    1 C18
CONECT      H19    1 C18
CONECT      H20    1 C17
CONECT      H21    1 C39
CONECT      H22    1 C39
CONECT      H23    1 C45
CONECT      H24    1 C44
CONECT      H25    1 C43
CONECT      H26    1 C42
CONECT      H27    1 C41
CONECT      H28    1 N16
CONECT      H29    1 C13
CONECT      H30    1 C46
CONECT      H31    1 C48
CONECT      H32    1 C48
CONECT      H33    1 C48
CONECT      H34    1 C47
CONECT      H35    1 C47
CONECT      H36    1 C47
CONECT      H37    1 N12
CONECT      H38    1 C09
CONECT      H39    1 C09
CONECT      H40    1 C09
CONECT      H41    1 C07
CONECT      H42    1 C07
CONECT      H43    1 C49
CONECT      H44    1 C02
CONECT      H45    1 C03
CONECT      H46    1 C03
CONECT      H47    1 C03
CONECT      H48    1 C01
CONECT      H49    1 C01
CONECT      H50    1 C01
END   
HET    Z9Z            100
HETNAM     Z9Z pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-
HETNAM   2 Z9Z yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1
HETNAM   3 Z9Z ,6-diphenylhexan-2-yl]carbamate
FORMUL      Z9Z    C39 H50 N6 O4 S1

RESIDUE   ZA2     25
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O2   O1   O3
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   CL   C13
CONECT      CL     1 C14
CONECT      C8     3 C7   C11  H8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      O3     2 B    H3
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      H3     1 O3
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    ZA2             25
HETSYN     ZA2 2-CHLOROBENZAMIDOMETHYLBORONIC ACID
HETNAM     ZA2 [(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
FORMUL      ZA2    C8 H10 B1 Cl1 N1 O4 1-

RESIDUE   ZA3     27
CONECT      O6     1 C5
CONECT      C5     3 O6   N4   C7
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O2   O1   OXT
CONECT      O2     2 B    H2
CONECT      O1     2 B    H1
CONECT      C7     3 C5   C14  C8
CONECT      C14    3 C7   N15  C13
CONECT      N15    3 C14  O16  O17
CONECT      O16    1 N15
CONECT      O17    1 N15
CONECT      C8     3 C7   C11  H8
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C14  C12  H13
CONECT      OXT    2 B    HXT
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H2     1 O2
CONECT      H1     1 O1
CONECT      HXT    1 OXT
CONECT      H8     1 C8
CONECT      H13    1 C13
CONECT      H11    1 C11
CONECT      H12    1 C12
END   
HET    ZA3             27
HETNAM     ZA3 TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON
FORMUL      ZA3    C8 H10 B1 N2 O6 1-

RESIDUE   ZA4     25
CONECT      F9     1 C8
CONECT      C8     3 F9   C11  C7
CONECT      C11    3 C8   C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C7   H14
CONECT      C7     3 C8   C14  C5
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O1   O2   OXT
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      OXT    2 B    HXT
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXT    1 OXT
END   
HET    ZA4             25
HETNAM     ZA4 [(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
FORMUL      ZA4    C8 H10 B1 F1 N1 O4 1-

RESIDUE   ZA5     25
CONECT      F15    1 C14
CONECT      C14    3 F15  C13  C7
CONECT      C13    3 C14  C12  H13
CONECT      C12    3 C13  C11  H12
CONECT      C11    3 C12  C8   H11
CONECT      C8     3 C11  F9   C7
CONECT      F9     1 C8
CONECT      C7     3 C14  C8   C5
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      N4     3 C5   C3   H4
CONECT      C3     4 N4   B   H31C H32C
CONECT      B      4 C3   O1   O2   OXT
CONECT      O1     2 B    H1
CONECT      O2     2 B    H2
CONECT      OXT    2 B    HXT
CONECT      H13    1 C13
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H4     1 N4
CONECT     H31C    1 C3
CONECT     H32C    1 C3
CONECT      H1     1 O1
CONECT      H2     1 O2
CONECT      HXT    1 OXT
END   
HET    ZA5             25
HETNAM     ZA5 [(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BO
HETNAM   2 ZA5 RON
FORMUL      ZA5    C8 H9 B1 F2 N1 O4 1-

RESIDUE   ZAA     63
CONECT      C13    4 C3   C14  H13 H13A
CONECT      C18    3 C17  C19  H18
CONECT      C17    3 C18  C16  H17
CONECT      C16    3 C17  C21  O15
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  C22
CONECT      C21    3 C16  C20  H21
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    3 C22  C24  N27
CONECT      C24    3 C23  C34  N25
CONECT      C11    3 C12  C10  H11
CONECT      C12    3 C11  C7   H12
CONECT      C34    4 C24  C35  H34 H34A
CONECT      C33    3 C28  C32  H33
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C13  C2   N4
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   O6   C7
CONECT      O6     2 C2   C5
CONECT      C7     3 C12  C5   C8
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C11  C9   H10
CONECT      C14    4 C13  O15  H14 H14A
CONECT      O15    2 C16  C14
CONECT      N25    2 C24  N26
CONECT      N26    3 N25  N27  C28
CONECT      N27    2 C23  N26
CONECT      C28    3 C33  N26  C29
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C29  C31  H30
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C33  C31  H32
CONECT      C35    3 C34  O36  O37
CONECT      O36    1 C35
CONECT      O37    2 C35 HO37
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT      H33    1 C33
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     HO37    1 O37
END   
HET    ZAA             63
HETSYN     ZAA 2-(5-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)
HETSYN   2 ZAA -2-PHENYL-2H-1,2,3-TRIAZOL-4-YL)ACETIC ACID
HETNAM     ZAA (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benz
HETNAM   2 ZAA yl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
FORMUL      ZAA    C29 H26 N4 O4

RESIDUE   ZAB     35
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   HA2  HA3
CONECT      CB     3 CA   CG2  CG1
CONECT      CG2    3 CB   CD2  HG2
CONECT      CD2    3 CG2  CE   HD2
CONECT      CE     3 CD2  CD1  HE
CONECT      CD1    3 CE   CG1  NG
CONECT      CG1    3 CB   CD1  HG1
CONECT      NG     2 CD1  NI
CONECT      NI     2 NG   CI
CONECT      CI     3 NI   CJ2  CJ1
CONECT      CJ2    3 CI   CK2  HJ2
CONECT      CK2    3 CJ2  CL   HK2
CONECT      CL     3 CK2  CK1  HL
CONECT      CK1    3 CL   CJ1  CM
CONECT      CJ1    3 CI   CK1  HJ1
CONECT      CM     4 CK1  C    HM2  HM3
CONECT      C      3 CM   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA2    1 CA
CONECT      HA3    1 CA
CONECT      HG2    1 CG2
CONECT      HD2    1 CD2
CONECT      HE     1 CE
CONECT      HG1    1 CG1
CONECT      HJ2    1 CJ2
CONECT      HK2    1 CK2
CONECT      HL     1 CL
CONECT      HJ1    1 CJ1
CONECT      HM2    1 CM
CONECT      HM3    1 CM
CONECT      HXT    1 OXT
END   
HET    ZAB             35
HETNAM     ZAB (3-{(Z)-[3-(AMINOMETHYL)PHENYL]DIAZENYL}PHENYL)ACETIC A
HETNAM   2 ZAB CID
FORMUL      ZAB    C15 H15 N3 O2

RESIDUE   ZAD     31
CONECT      O2P    2 P    H2P
CONECT      P      4 O2P  O1P  O3G  OXT
CONECT      O1P    1 P
CONECT      O3G    2 P    C3G
CONECT      C3G    4 O3G  C2G H3G1 H3G2
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G  HA
CONECT      C1G    4 C2G  N9  H1G1 H1G2
CONECT      N9     3 C1G  C4   C8
CONECT      C4     3 N9   N3   C5
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   N6   C5
CONECT      N6     3 C6  H6N1 H6N2
CONECT      C5     3 C4   C6   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N9   N7   H8
CONECT      OXT    2 P    HOT
xxCONECT      H2P    1 O2P
xxCONECT      HOT    1 OXT
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT      H2G    1 C2G
CONECT      HA     1 O2G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     H6N1    1 N6
CONECT     H6N2    1 N6
END   
HET    ZAD             31
HETNAM     ZAD (S)-1'-(2',3'-DIHYDROXYPROPYL)-ADENINE
FORMUL      ZAD    C8 H12 N5 O5 P1

RESIDUE   ZAE     26
CONECT      N      3 CA   C10  H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      CB     4 CA   CG   HB2  HB3
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  HZ
CONECT      C10    4 N    H11  H12  H13
CONECT      H      1 N
CONECT      HA     1 CA
CONECT      HXT    1 OXT
CONECT      HB2    1 CB
CONECT      HB3    1 CB
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HZ     1 CZ
CONECT      H11    1 C10
CONECT      H12    1 C10
CONECT      H13    1 C10
END   
HET    ZAE             26
HETNAM     ZAE N-methyl-D-phenylalanine
FORMUL      ZAE    C10 H13 N1 O2

RESIDUE   ZAF     60
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    1 C1
CONECT      O1B    2 C1  HOB1
CONECT      C2A    4 C2   CP1 H2A1 H2A2
CONECT      C2     4 C1   C2A  O3   H2
CONECT      CP1    3 C2A  CP2  CP6
CONECT      CP2    3 CP1  CP3  HP2
CONECT      CP3    3 CP2  CP4  HP3
CONECT      CP4    3 CP3  CP5  HP4
CONECT      CP5    3 CP4  CP6  HP5
CONECT      CP6    3 CP1  CP5  HP6
CONECT      O3     2 C2   P3
CONECT      P3     4 O3   O3A  O3B  C4
CONECT      O3A    1 P3
CONECT      O3B    2 P3  HOB3
CONECT      C4     4 P3   C4A  N5   H4
CONECT      C4A    4 C4  H4A1 H4A2 H4A3
CONECT      N5     3 C4   C6   HN5
CONECT      C6     3 N5   O6   C7
CONECT      O6     1 C6
CONECT      C7     4 C6   C7A  N8   H7
CONECT      C7A    4 C7  H7A1 H7A2 H7A3
CONECT      N8     3 C7   C9   HN8
CONECT      C9     3 N8   O9   O10
CONECT      O9     1 C9
CONECT      O10    2 C9   C11
CONECT      C11    4 O10  C1X H111 H112
CONECT      C1X    3 C11  C2X  C6X
CONECT      C2X    3 C1X  C3X HP2'
CONECT      C3X    3 C2X  C4X HP3'
CONECT      C4X    3 C3X  C5X HP4'
CONECT      C5X    3 C4X  C6X HP5'
CONECT      C6X    3 C1X  C5X HP6'
CONECT     HOB1    1 O1B
CONECT     H2A1    1 C2A
CONECT     H2A2    1 C2A
CONECT      H2     1 C2
CONECT      HP2    1 CP2
CONECT      HP3    1 CP3
CONECT      HP4    1 CP4
CONECT      HP5    1 CP5
CONECT      HP6    1 CP6
xxCONECT     HOB3    1 O3B
CONECT      H4     1 C4
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H4A3    1 C4A
CONECT      HN5    1 N5
CONECT      H7     1 C7
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT      HN8    1 N8
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     HP2'    1 C2X
CONECT     HP3'    1 C3X
CONECT     HP4'    1 C4X
CONECT     HP5'    1 C5X
CONECT     HP6'    1 C6X
END   
HET    ZAF             60
HETNAM     ZAF O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL
HETNAM   2 ZAF )HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID
FORMUL      ZAF    C22 H27 N2 O8 P1

RESIDUE   ZAH     43
CONECT      C1     3 O2   O20  C3
CONECT      O2     1 C1
CONECT      O20    2 C1   H20
CONECT      C3     4 C1   C4   N7   H3
CONECT      C4     4 C3   C5  H4C1 H4C2
CONECT      C5     4 C4   C6  H5C1 H5C2
CONECT      C6     4 C5   N7  H6C1 H6C2
CONECT      N7     3 C3   C6   C8
CONECT      C8     3 N7   O9   C10
CONECT      O9     1 C8
CONECT      C10    4 C8   C11  N14  H10
CONECT      C11    4 C10 H111 H112 H113
CONECT      N14    3 C10  C15  H14
CONECT      C15    3 N14  O16  O17
CONECT      O16    1 C15
CONECT      O17    2 C15  C18
CONECT      C18    4 O17  C19 H181 H182
CONECT      C19    3 C18  C20  C24
CONECT      C20    3 C19  C21  HA
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C19  C23  H24
CONECT      H20    1 O20
CONECT      H3     1 C3
CONECT     H4C1    1 C4
CONECT     H4C2    1 C4
CONECT     H5C1    1 C5
CONECT     H5C2    1 C5
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H14    1 N14
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      HA     1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    ZAH             43
HETSYN     ZAH Z-ALA PROLINAL
HETNAM     ZAH N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE
FORMUL      ZAH    C16 H20 N2 O5

RESIDUE   ZAL     29
CONECT      C1     4 C2   C6   CB   H1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C1   C5   H6   H6A
CONECT      N      3 CA   HN   HNA
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 C1   CA   HB   HBA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    ZAL             29
HETNAM     ZAL 3-cyclohexyl-D-alanine
FORMUL      ZAL    C9 H17 N1 O2

RESIDUE   ZAM     54
CONECT      C13    4 C02  N16 H131 H132
CONECT      C21    3 N16  O22  C23
CONECT      C27    3 C04  N28  O29
CONECT      C30    4 N28  C37 H301 H302
CONECT      C33    4 N28 H331 H332 H333
CONECT      C01    3 C02  C06  N10
CONECT      C02    3 C13  C01  C03
CONECT      C03    3 C02  C04  H03
CONECT      C04    3 C27  C03  C05
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C01  C05  H06
CONECT      N10    3 C01 H101 H102
CONECT      N16    3 C13  C21  C17
CONECT      C17    4 N16 H171 H172 H173
CONECT      O22    1 C21
CONECT      C23    4 C21 H231 H232 H233
CONECT      N28    3 C27  C30  C33
CONECT      O29    1 C27
CONECT      C37    3 C30  C38  N41
CONECT      C38    3 C37  C39  H38
CONECT      C39    3 C38  C40  C47
CONECT      C40    3 C39  N41  C51
CONECT      N41    3 C37  C40  C43
CONECT      C43    4 N41 H431 H432 H433
CONECT      C47    3 C39  C48  H47
CONECT      C48    3 C47  C52  H48
CONECT      C51    3 C40  C52  H51
CONECT      C52    3 C48  C51  H52
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H333    1 C33
CONECT      H03    1 C03
CONECT      H05    1 C05
CONECT      H06    1 C06
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H38    1 C38
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H51    1 C51
CONECT      H52    1 C52
END   
HET    ZAM             54
HETNAM     ZAM 3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1-
HETNAM   2 ZAM METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE
FORMUL      ZAM    C22 H26 N4 O2

RESIDUE   ZAN     48
CONECT      PA     4 O1A  O2A  N3A  O5'
CONECT      PB     4 O1B  O2B  N3A  O3B
CONECT      PG     4 O1G  O2G  O3B  O3G
CONECT      O1A    2 PA   H1
CONECT      O1B    2 PB   H2
CONECT      O1G    2 PG   H3
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      O2G    2 PG   H4
CONECT      N3A    3 PA   PB   H5
CONECT      O3B    2 PB   PG
CONECT      O3G    1 PG
CONECT      O5'    2 PA   C5'
CONECT      C5'    4 O5'  C4'  H6   H7
CONECT      C4'    4 C5'  O4'  C3'  H8
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H9
CONECT      O3'    2 C3'  H10
CONECT      C2'    4 C3'  O2'  C1'  H11
CONECT      O2'    2 C2'  H12
CONECT      C1'    4 O4'  C2'  N9   H13
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H14
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   H15  H16
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H17
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      H1     1 O1A
CONECT      H2     1 O1B
CONECT      H3     1 O1G
CONECT      H4     1 O2G
CONECT      H5     1 N3A
CONECT      H6     1 C5'
CONECT      H7     1 C5'
CONECT      H8     1 C4'
CONECT      H9     1 C3'
CONECT      H10    1 O3'
CONECT      H11    1 C2'
CONECT      H12    1 O2'
CONECT      H13    1 C1'
CONECT      H14    1 C8
CONECT      H15    1 N6
CONECT      H16    1 N6
CONECT      H17    1 C2
END   
HET    ZAN             48
HETNAM     ZAN 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]
HETNAM   2 ZAN amino}phosphoryl]adenosine
FORMUL      ZAN    C10 H17 N6 O12 P3

RESIDUE   ZAP     43
CONECT      C1     3 C2   N1   N2
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   N3   P    H8
CONECT      C9     3 N3   O3   O4
CONECT      C10    4 C11  O4  H101 H102
CONECT      C11    3 C10  C12  C16
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C11  C15  H16
CONECT      N1     2 C1   HN1
CONECT      N2     3 C1  HN21 HN22
CONECT      N3     3 C8   C9   HN3
CONECT      O3     1 C9
CONECT      O4     2 C9   C10
CONECT      O1P    1 P
CONECT      O2P    2 P   HOP2
CONECT      O3P    2 P   HOP3
CONECT      P      4 C8   O1P  O2P  O3P
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      HN1    1 N1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HN3    1 N3
xxCONECT     HOP2    1 O2P
xxCONECT     HOP3    1 O3P
END   
HET    ZAP             43
HETSYN     ZAP Z-AMIDINOPHENYLMETHANE-PHOSPHONATE
HETNAM     ZAP [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PH
HETNAM   2 ZAP OSPHONATE
FORMUL      ZAP    C16 H18 N3 O5 P1

RESIDUE   ZAR     29
CONECT      O1     1 C2
CONECT      C2     3 O1   N3   C7
CONECT      N3     3 C2   N4   HN3
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   C8
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C2   C6   H7
CONECT      C8     3 C5   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  O18
CONECT      C11    3 C10  C12  O15
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    4 O15  F16  F17  H14
CONECT      O15    2 C11  C14
CONECT      F16    1 C14
CONECT      F17    1 C14
CONECT      O18    2 C10  C19
CONECT      C19    4 O18 H191 H192 H193
CONECT      HN3    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
END   
HET    ZAR             29
HETNAM     ZAR 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-O
HETNAM   2 ZAR NE
FORMUL      ZAR    C12 H10 F2 N2 O3

RESIDUE   ZAS     34
CONECT      N53    2 N52  H53
CONECT      N52    2 N53  N51
CONECT      N51    2 N52  C5'
CONECT      C5'    4 N51  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO8'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   H61  H62
CONECT      H53    1 N53
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO8'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      H61    1 N6
CONECT      H62    1 N6
END   
HET    ZAS             34
HETNAM     ZAS 5'-azido-5'-deoxyadenosine
FORMUL      ZAS    C10 H13 N8 O3 1+

RESIDUE   ZAT     54
CONECT      NAA    2 CAK  HAA
CONECT      CAK    3 NAA  NAB  NAC
CONECT      NAB    3 CAK HAB1 HAB2
CONECT      NAC    3 CAK  NAD  HAC
CONECT      NAD    2 NAC  CAL
CONECT      CAL    3 NAD  CAM  CAN
CONECT      CAM    4 CAL HAM1 HAM2 HAM3
CONECT      CAN    3 CAL  CAS  CAO
CONECT      CAS    3 CAN  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAR  CAP  NAE
CONECT      NAE    3 CAQ  CAT  HAE
CONECT      CAT    3 NAE  OBD  NAF
CONECT      OBD    1 CAT
CONECT      NAF    3 CAT  CAU  HAF
CONECT      CAU    3 NAF  CAZ  CAV
CONECT      CAZ    3 CAU  CAY  HAZ
CONECT      CAY    3 CAZ  CAX  HAY
CONECT      CAV    3 CAU  CAW  HAV
CONECT      CAW    3 CAV  CAX  HAW
CONECT      CAX    3 CAY  CAW  CBA
CONECT      CBA    3 CAX  CBB  NAG
CONECT      CBB    4 CBA HBB1 HBB2 HBB3
CONECT      NAG    2 CBA  NAH
CONECT      NAH    3 NAG  CBC  HAH
CONECT      CBC    3 NAH  NAJ  NAI
CONECT      NAJ    2 CBC  HAJ
CONECT      NAI    3 CBC HAI1 HAI2
CONECT      HAA    1 NAA
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT      HAC    1 NAC
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAM3    1 CAM
CONECT      HAS    1 CAS
CONECT      HAO    1 CAO
CONECT      HAR    1 CAR
CONECT      HAP    1 CAP
CONECT      HAE    1 NAE
CONECT      HAF    1 NAF
CONECT      HAZ    1 CAZ
CONECT      HAV    1 CAV
CONECT      HAY    1 CAY
CONECT      HAW    1 CAW
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBB3    1 CBB
CONECT      HAH    1 NAH
CONECT      HAJ    1 NAJ
CONECT     HAI1    1 NAI
CONECT     HAI2    1 NAI
END   
HET    ZAT             54
HETNAM     ZAT 4,4'-DIACETYLDIPHENYLUREA-BIS(GUANYLHYDRAZONE)
FORMUL      ZAT    C19 H24 N10 O1

RESIDUE   ZBA     65
CONECT      O18    1 C44
CONECT      C44    3 O18  C45  O17
CONECT      C45    4 C44  C46  H45 H45A
CONECT      C46    3 C45  C48  C47
CONECT      C48    3 C46  H48 H48A
CONECT      C47    4 C46  H47 H47A H47B
CONECT      O17    2 C44  C31
CONECT      C31    4 O17  C30  C32  H31
CONECT      C30    4 C31  C29  H30 H30A
CONECT      C32    3 C31  C39  C33
CONECT      C39    4 C32  H39 H39A H39B
CONECT      C33    3 C32  C34  H33
CONECT      C34    4 C33  O10  C29  H34
CONECT      O10    2 C34  C25
CONECT      C29    4 C30  C34  C38  C28
CONECT      C38    4 C29  O12  H38 H38A
CONECT      O12    2 C38  C40
CONECT      C40    3 O12  C41  O13
CONECT      C41    4 C40  H41 H41A H41B
CONECT      O13    1 C40
CONECT      C28    4 C29  C37  C35  C27
CONECT      C37    4 C28  H37 H37A H37B
CONECT      C35    4 C28  C25  C36  O11
CONECT      C25    4 O10  C35  C26  H25
CONECT      C36    4 C35  O11  H36 H36A
CONECT      O11    2 C35  C36
CONECT      C27    4 C28  C26  O14  H27
CONECT      C26    4 C25  C27  O16  H26
CONECT      O16    2 C26 HO16
CONECT      O14    2 C27  C42
CONECT      C42    3 O14  O15  C43
CONECT      O15    1 C42
CONECT      C43    4 C42  H43 H43A H43B
CONECT      H45    1 C45
CONECT     H45A    1 C45
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT     H47B    1 C47
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT     H41B    1 C41
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
CONECT      H25    1 C25
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H27    1 C27
CONECT      H26    1 C26
CONECT     HO16    1 O16
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT     H43B    1 C43
END   
HET    ZBA             65
HETNAM     ZBA 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacet
HETNAM   2 ZBA ate-8-isovalerate
FORMUL      ZBA    C24 H32 O9

RESIDUE   ZBC     29
CONECT      P      4 O3G  O1P  O2P  OXT
CONECT      BR5    1 C5
CONECT      C5     3 BR5  C4   C6
CONECT      C4     3 C5   N4   N3
CONECT      N4     3 C4  H41N H42N
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1G
CONECT      C1G    4 N1   C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  HA
CONECT      C3G    4 C2G  O3G H3G1 H3G2
CONECT      O3G    2 P    C3G
CONECT      O1P    1 P
CONECT      O2P    2 P    H2P
CONECT      OXT    2 P    HXT
xxCONECT      H2P    1 O2P
xxCONECT      HXT    1 OXT
CONECT      H6     1 C6
CONECT     H41N    1 N4
CONECT     H42N    1 N4
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT      HA     1 O2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
END   
HET    ZBC             29
HETNAM     ZBC (2S)-3-(4-AMINO-5-BROMO-2-OXOPYRIMIDIN-1(2H)-YL)-2-HYDR
HETNAM   2 ZBC OXYPROPYL DIHYDROGEN PHOSPHATE
FORMUL      ZBC    C7 H11 Br1 N3 O6 P1

RESIDUE   ZBR     21
CONECT      C1     3 C2   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C9
CONECT      C6     3 C1   C5   H6
CONECT      C7     4 C1   BR2  H7   H7A
CONECT      C8     4 C3   BR1  H8   H8A
CONECT      C9     4 C5   BR3  H9   H9A
CONECT      BR1    1 C8
CONECT      BR2    1 C7
CONECT      BR3    1 C9
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    ZBR             21
HETNAM     ZBR 1,3,5-tris(bromomethyl)benzene
FORMUL      ZBR    C9 H9 Br3

RESIDUE   ZBT     22
CONECT      S1     2 C2   C5
CONECT      C2     3 S1   N3   C6
CONECT      N3     2 C2   C4
CONECT      C4     4 N3   C5   H4   H12
CONECT      C5     4 S1   C4   H5   H13
CONECT      C6     4 C2   C7   C9   H6
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     4 C6   H9   H9A  H9B
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H12    1 C4
CONECT      H13    1 C5
END   
HET    ZBT             22
HETSYN     ZBT 2-sec-butyl-4,5-dihydrothiazole
HETNAM     ZBT 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole
FORMUL      ZBT    C7 H13 N1 S1

RESIDUE   ZBU     28
CONECT      O1P    2 P    H1P
CONECT      P      4 O1P  O2P  O3G  O3P
CONECT      O2P    1 P
CONECT      O3G    2 P    C3G
CONECT      C3G    4 O3G  C2G H3G1 H3G2
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G  HA
CONECT      C1G    4 C2G  N1  H1G1 H1G2
CONECT      N1     3 C1G  C2   C6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   H3
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   BR5  C4
CONECT      BR5    1 C5
CONECT      C4     3 N3   C5   O4
CONECT      O4     1 C4
CONECT      O3P    2 P    H3P
xxCONECT      H1P    1 O1P
xxCONECT      H3P    1 O3P
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT      H2G    1 C2G
CONECT      HA     1 O2G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H6     1 C6
CONECT      H3     1 N3
END   
HET    ZBU             28
HETNAM     ZBU (S)-1'-(2',3'-DIHYDROXYPROPYL)-5-BROMO-URACIL
FORMUL      ZBU    C7 H10 Br1 N2 O7 P1

RESIDUE   ZBZ     26
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      SG     2 CB   CAM
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 SG   CA   HB   HBA
CONECT      OAC    1 CAM
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  CAI  HAG
CONECT      CAH    3 CAF  CAN  HAH
CONECT      CAI    3 CAG  CAN  HAI
CONECT      CAM    3 SG   OAC  CAN
CONECT      CAN    3 CAH  CAI  CAM
CONECT      OXT    2 C    HXT
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HXT    1 OXT
END   
HET    ZBZ             26
HETNAM     ZBZ S-(phenylcarbonyl)-L-cysteine
FORMUL      ZBZ    C10 H11 N1 O3 S1

RESIDUE   ZCL     23
CONECT      N      3 CA   H    H2
CONECT      O      1 C
CONECT      CLZ    1 CZ
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CE1    3CLE1  CD1  CZ
CONECT     CLE1    1 CE1
CONECT      CD2    3 CE2  CG   HD2
CONECT      CD1    3 CE1  CG   HD1
CONECT      CB     4 CG   CA   HB3  HB2
CONECT      C      3 O    CA   OXT
CONECT      CZ     3 CLZ  CE2  CE1
CONECT      CG     3 CD2  CD1  CB
CONECT      CA     4 N    CB   C    HA
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HE2    1 CE2
CONECT      HD2    1 CD2
CONECT      HD1    1 CD1
CONECT      HB3    1 CB
CONECT      HB2    1 CB
CONECT      HA     1 CA
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
END   
HET    ZCL             23
HETNAM     ZCL 3,4-dichloro-L-phenylalanine
FORMUL      ZCL    C9 H9 Cl2 N1 O2

RESIDUE   ZCT     72
CONECT      O1     1 C1
CONECT      C1     3 O1   O2   C2
CONECT      O2     2 C1   HO2
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   O3   C4   H3
CONECT      O3     2 C3   C15
CONECT      C15    4 O3   C16  C14  H15
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C14
CONECT      C6     3 C5   O4   C7
CONECT      O4     1 C6
CONECT      C7     3 C6   C8   C12
CONECT      C8     3 C7   O5   C9
CONECT      O5     2 C8   HO5
CONECT      C9     3 C8   C10  H9
CONECT      C14    3 C15  C5   C13
CONECT      C13    3 C14  O7   C12
CONECT      O7     1 C13
CONECT      C12    3 C7   C13  C11
CONECT      C11    3 C12  O6   C10
CONECT      O6     2 C11  HO6
CONECT      C10    3 C9   C11  C26
CONECT      C26    3 C10  C27  C25
CONECT      C27    3 C26  O13  C28
CONECT      O13    2 C27 HO13
CONECT      C28    3 C27  C29  C23
CONECT      C29    3 C28  O14  C30
CONECT      O14    1 C29
CONECT      C25    3 C26  C24  H25
CONECT      C24    3 C25  O12  C23
CONECT      O12    2 C24 HO12
CONECT      C23    3 C28  C24  C22
CONECT      C22    3 C23  O11  C21
CONECT      O11    1 C22
CONECT      C21    3 C22  C30  C20
CONECT      C30    3 C29  C21  C31
CONECT      C31    4 C30  C32  O10  H31
CONECT      C32    4 C31  H32 H32A H32B
CONECT      O10    2 C31  C19
CONECT      C20    4 C21  C19  H20 H20A
CONECT      C19    4 O10  C20  C18  H19
CONECT      C18    4 C19  C17  H18 H18A
CONECT      C17    3 C18  O9   O8
CONECT      O9     2 C17  HO9
CONECT      O8     1 C17
CONECT      H3     1 C3
CONECT      H15    1 C15
CONECT      H31    1 C31
CONECT      H19    1 C19
CONECT      HO2    1 O2
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      HO5    1 O5
CONECT      H9     1 C9
CONECT      HO6    1 O6
CONECT     HO13    1 O13
CONECT      H25    1 C25
CONECT     HO12    1 O12
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      HO9    1 O9
END   
HET    ZCT             72
HETNAM     ZCT 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimet
HETNAM   2 ZCT hyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydr
HETNAM   3 ZCT o-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic 
HETNAM   4 ZCT acid
FORMUL      ZCT    C32 H26 O14

RESIDUE   ZCY     29
CONECT      O2     1 C2
CONECT      C2     3 O2   N3   N1
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N4   C5
CONECT      N4     3 C4  H4N1 H4N2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1G
CONECT      C1G    4 N1   C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2
CONECT      O2G    2 C2G  H2G
CONECT      C3G    4 C2G  O3G H3G1 H3G2
CONECT      O3G    2 C3G  P
CONECT      P      4 O3G  O2P  O1P  OXT
CONECT      O2P    2 P    H2P
CONECT      O1P    1 P
CONECT      OXT    2 P    HXT
CONECT     H4N1    1 N4
CONECT     H4N2    1 N4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 O2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
xxCONECT      H2P    1 O2P
CONECT      H2     1 C2G
xxCONECT      HXT    1 OXT
END   
HET    ZCY             29
HETNAM     ZCY (S)-1'-(2',3'-DIHYDROXYPROPYL)-CYTOSINE
FORMUL      ZCY    C7 H12 N3 O6 P1

RESIDUE   ZD6     54
CONECT      CAK    4 CAM  CBC HAK1 HAK2
CONECT      CAM    4 CAK  NBD HAM1 HAM2
CONECT      NBD    3 CAM  CAB  CAN
CONECT      CAB    4 NBD HAB1 HAB2 HAB3
CONECT      CAN    4 NBD  CAL HAN1 HAN2
CONECT      CAL    4 CAN  CBC HAL1 HAL2
CONECT      CBC    4 CAK  CAL  CAO  HBC
CONECT      CAO    4 CBC  OAT HAO1 HAO2
CONECT      OAT    2 CAO  CAY
CONECT      CAY    3 OAT  CAI  CAX
CONECT      CAI    3 CAY  C4   HAI
CONECT      CAX    3 CAY  OAS  CAJ
CONECT      OAS    2 CAX  CAA
CONECT      CAA    4 OAS HAA1 HAA2 HAA3
CONECT      CAJ    3 CAX  C5   HAJ
CONECT      C5     3 CAJ  C4   C6
CONECT      C4     3 CAI  C5   N3
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   NAR
CONECT      NAR    2 C6   CAW
CONECT      CAW    3 NAR  CAF  CAV
CONECT      CAF    3 CAW  CAE  HAF
CONECT      CAE    3 CAF  CAU  HAE
CONECT      CAU    3 CAE  BR   CAH
CONECT      BR     1 CAU
CONECT      CAH    3 CAU  CAV  HAH
CONECT      CAV    3 CAW  CAH  FAC
CONECT      FAC    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HBC    1 CBC
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAJ    1 CAJ
CONECT      H3     1 N3
CONECT      H2     1 C2
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
END   
HET    ZD6             54
HETNAM     ZD6 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDI
HETNAM   2 ZD6 N-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE
FORMUL      ZD6    C22 H24 Br1 F1 N4 O2

RESIDUE   ZD9     33
CONECT      C1     3 N2   C6   O7
CONECT      N2     3 C1   C3   HN2
CONECT      C3     3 N2   N4   C39
CONECT      N4     2 C3   C5
CONECT      C5     3 N4   C6   C11
CONECT      C6     3 C1   C5   C8
CONECT      O7     1 C1
CONECT      C8     3 C6   C9   H8
CONECT      C9     3 C8   C10  C12
CONECT      C10    3 C9   C11  C38
CONECT      C11    3 C5   C10  H11
CONECT      C12    4 C9   N13  H12 H12A
CONECT      N13    3 C12  C14 HN13
CONECT      C14    2 N13  C15
CONECT      C15    2 C14  C16
CONECT      C16    4 C15  H16 H16A H16B
CONECT      C38    4 C10  H38 H38A H38B
CONECT      C39    4 C3   H39 H39A H39B
CONECT      HN2    1 N2
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     HN13    1 N13
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT     H39B    1 C39
END   
HET    ZD9             33
HETNAM     ZD9 2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-
HETNAM   2 ZD9 4(3H)-one
FORMUL      ZD9    C14 H15 N3 O1

RESIDUE   ZDM     72
CONECT      C1     4 C2   C6   O49  H1
CONECT      O1     2 C9   C10
CONECT      C2     4 C1   C3   O55  H2
CONECT      O2     2 C8   HO2
CONECT      C3     4 C2   C4   O7   H3
CONECT      O3     2 C5   HO3
CONECT      C4     4 C3   O5   C57  H4
CONECT      O4     2 C7   HO4
CONECT      C5     4 O3   C7   C10  H5
CONECT      O5     2 C4   C6
CONECT      C6     4 C1   O5   O16  H6
CONECT      O6     2 C11 H101
CONECT      C7     4 O4   C5   C8   H7
CONECT      O7     2 C3   C10
CONECT      C8     4 O2   C7   C9   H8
CONECT      C9     4 O1   C8   C11  H9
CONECT      C10    4 O1   C5   O7   H10
CONECT      C11    4 O6   C9   H11  H16
CONECT      O16    2 C6   C18
CONECT      C18    4 O16  C19  H18 H18A
CONECT      C19    4 C18  C22  H19 H19A
CONECT      C22    4 C19  C25  H22  H20
CONECT      C25    4 C22  C28  H25 H221
CONECT      C28    4 C25  C31  H28 H28A
CONECT      C31    4 C28  C34  H31  H26
CONECT      C34    4 C31  C20  H34 H34A
CONECT      O49    2 C1  HO49
CONECT      O55    2 C2  HO55
CONECT      C57    4 C4   O61  H57 H57A
CONECT      O61    2 C57 HO61
CONECT      C20    4 C34  C21 H341  H35
CONECT      C21    4 C20  H36  H37  H38
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H101    1 O6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H16    1 C11
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H22    1 C22
CONECT      H20    1 C22
CONECT      H25    1 C25
CONECT     H221    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT      H26    1 C31
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO49    1 O49
CONECT     HO55    1 O55
CONECT      H57    1 C57
CONECT     H57A    1 C57
CONECT     HO61    1 O61
CONECT     H341    1 C20
CONECT      H35    1 C20
CONECT      H36    1 C21
CONECT      H37    1 C21
CONECT      H38    1 C21
END   
HET    ZDM             72
HETSYN     ZDM nonyl-beta-D-maltoside
HETNAM     ZDM nonyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
FORMUL      ZDM    C21 H40 O11

RESIDUE   ZDP     30
CONECT      OAE    2 CAP HOAE
CONECT      CAP    3 OAE  OAG  CAS
CONECT      OAG    1 CAP
CONECT      CAS    4 CAP  NAB  CAK  HAS
CONECT      NAB    3 CAS HAB1 HAB2
CONECT      CAK    4 CAS  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  CAM HAJ1 HAJ2
CONECT      CAM    4 CAJ  CAT HAM1 HAM2
CONECT      CAT    4 CAM  NAC  CAQ  CAN
CONECT      NAC    3 CAT HAC1 HAC2
CONECT      CAQ    3 CAT  OAH  OAF
CONECT      OAH    2 CAQ HOAH
CONECT      OAF    1 CAQ
CONECT      CAN    4 CAT HAN1 HAN2 HAN3
CONECT     HOAE    1 OAE
CONECT      HAS    1 CAS
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT     HOAH    1 OAH
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
END   
HET    ZDP             30
HETNAM     ZDP (2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDP    C8 H16 N2 O4

RESIDUE   ZDR     30
CONECT      CAN    4 CAT HAN1 HAN2 HAN3
CONECT      CAT    4 CAN  NAC  CAQ  CAM
CONECT      NAC    3 CAT HAC1 HAC2
CONECT      CAQ    3 CAT  OAF  OAH
CONECT      OAF    2 CAQ HOAF
CONECT      OAH    1 CAQ
CONECT      CAM    4 CAT  CAJ HAM1 HAM2
CONECT      CAJ    4 CAM  CAK HAJ1 HAJ2
CONECT      CAK    4 CAJ  CAS HAK1 HAK2
CONECT      CAS    4 CAK  NAB  CAP  HAS
CONECT      NAB    3 CAS HAB1 HAB2
CONECT      CAP    3 CAS  OAE  OAG
CONECT      OAE    2 CAP HOAE
CONECT      OAG    1 CAP
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAN3    1 CAN
CONECT     HAC1    1 NAC
CONECT     HAC2    1 NAC
CONECT     HOAF    1 OAF
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAS    1 CAS
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
CONECT     HOAE    1 OAE
END   
HET    ZDR             30
HETNAM     ZDR (2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
FORMUL      ZDR    C8 H16 N2 O4

RESIDUE   ZDU     44
CONECT      P      4 OP1  OP2  O5'  OP3
CONECT      OP1    1 P
CONECT      OP2    2 P   HOP2
CONECT      O5'    2 P    C5'
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   C5B H5A1 H5A2
CONECT      C5B    4 C5A  C5G H5B1 H5B2
CONECT      C5G    4 C5B  N5D H5G1 H5G2
CONECT      N5D    3 C5G H5D1 H5D2
CONECT      C2'    4 C1'  C3'  H2' H2''
CONECT      C5'    4 O5'  C4'  H5' H5''
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 C2'  C4'  O3'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      OP3    2 P   HOP3
xxCONECT     HOP2    1 OP2
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT     H5A1    1 C5A
CONECT     H5A2    1 C5A
CONECT     H5B1    1 C5B
CONECT     H5B2    1 C5B
CONECT     H5G1    1 C5G
CONECT     H5G2    1 C5G
CONECT     H5D1    1 N5D
CONECT     H5D2    1 N5D
CONECT      H2'    1 C2'
CONECT     H2''    1 C2'
CONECT      H5'    1 C5'
CONECT     H5''    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
xxCONECT     HOP3    1 OP3
END   
HET    ZDU             44
HETNAM     ZDU 5-(3-AMINOPROPYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
FORMUL      ZDU    C12 H20 N3 O8 P1

RESIDUE   ZDV     17
CONECT      C1     3 C2   C21  H1
CONECT      C2     3 C1   C3   C18
CONECT      C3     4 C2   N9   H3   H3A
CONECT      N9     3 C3   HN9  H2
CONECT      C18    3 C2   C19  H18
CONECT      C19    3 C18  F7   C20
CONECT      F7     1 C19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C1   C20  H21
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      HN9    1 N9
CONECT      H18    1 C18
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H2     1 N9
END   
HET    ZDV             17
HETNAM     ZDV 1-(3-fluorophenyl)methanamine
FORMUL      ZDV    C7 H8 F1 N1

RESIDUE   ZEA     29
CONECT      O16    2 C14  H16
CONECT      C14    4 O16  C13 H141 H142
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C6   H10
CONECT      C6     3 N10  C5   N1
CONECT      C5     3 C6   N9   C4
CONECT      N9     2 C5   C8
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT      H16    1 O16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2     1 C2
END   
HET    ZEA             29
HETSYN     ZEA TRANS-ZEATIN
HETNAM     ZEA (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
FORMUL      ZEA    C10 H13 N5 O1

RESIDUE   ZEB     31
CONECT      N1     3 C2   C6   C1'
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     4 N3   O4   C5   H4
CONECT      O4     2 C4   HO4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2'  HO2
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3'  HO3
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5' H5'1 H5'2
CONECT      O5'    2 C5'  HO5
CONECT      HN3    1 N3
CONECT      H4     1 C4
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT      HO2    1 O2'
CONECT      H3'    1 C3'
CONECT      HO3    1 O3'
CONECT      H4'    1 C4'
CONECT     H5'1    1 C5'
CONECT     H5'2    1 C5'
CONECT      HO5    1 O5'
END   
HET    ZEB             31
HETNAM     ZEB 4-HYDROXY-3,4-DIHYDRO-ZEBULARINE
FORMUL      ZEB    C9 H14 N2 O6

RESIDUE   ZEC     20
CONECT      O1     2 C2   HO1
CONECT      C2     3 O1   C7   C3
CONECT      C7     3 C2   C6   H7
CONECT      C6     3 C7   S8   C5
CONECT      S8     2 C6   C9
CONECT      C9     3 S8   S11  N10
CONECT      S11    4 C9   N14  O13  O12
CONECT      N14    3 S11 H141 H142
CONECT      O13    1 S11
CONECT      O12    1 S11
CONECT      N10    2 C9   C5
CONECT      C5     3 C6   N10  C4
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C2   C4   H3
CONECT      HO1    1 O1
CONECT      H7     1 C7
CONECT     H141    1 N14
CONECT     H142    1 N14
CONECT      H4     1 C4
CONECT      H3     1 C3
END   
HET    ZEC             20
HETNAM     ZEC 6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE
FORMUL      ZEC    C7 H6 N2 O3 S2

RESIDUE   ZED     40
CONECT      CZ1    3 CZ2  CZ6  HZ1
CONECT      CZ2    3 CZ1  CZ3  SZ1
CONECT      CZ3    3 CZ2  CZ4  HZ3
CONECT      CZ4    3 CZ3  CZ5  HZ4
CONECT      CZ5    3 CZ4  CZ6  HZ5
CONECT      CZ6    3 CZ1  CZ5  HZ6
CONECT      CZ7    4 CZ8  CZ9  NZ1  HZ7
CONECT      CZ8    3 CZ7  OZ1  OZ2
CONECT      CZ9    4 CZ7  CZA HZ91 HZ92
CONECT      CZA    4 CZ9  CZB  SZ1 H100
CONECT      CZB    4 CZA  NZ1 H111 H112
CONECT      CZC    4 CZD H121 H122 H123
CONECT      CZD    4 CZC  CZE  CZF H133
CONECT      CZE    3 CZD  OZ3  NZ1
CONECT      CZF    4 CZD  SZ2 H151 H152
CONECT      OZ1    2 CZ8 HOZ1
CONECT      OZ2    1 CZ8
CONECT      OZ3    1 CZE
CONECT      NZ1    3 CZ7  CZB  CZE
CONECT      SZ1    2 CZ2  CZA
CONECT      SZ2    2 CZF HSZ2
CONECT      HZ1    1 CZ1
CONECT      HZ3    1 CZ3
CONECT      HZ4    1 CZ4
CONECT      HZ5    1 CZ5
CONECT      HZ6    1 CZ6
CONECT      HZ7    1 CZ7
CONECT     HZ91    1 CZ9
CONECT     HZ92    1 CZ9
CONECT     H100    1 CZA
CONECT     H111    1 CZB
CONECT     H112    1 CZB
CONECT     H121    1 CZC
CONECT     H122    1 CZC
CONECT     H123    1 CZC
CONECT     H133    1 CZD
CONECT     H151    1 CZF
CONECT     H152    1 CZF
CONECT     HOZ1    1 OZ1
CONECT     HSZ2    1 SZ2
END   
HET    ZED             40
HETSYN     ZED ZOFENOPRILAT
HETNAM     ZED L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(
HETNAM   2 ZED PHENYLTHIO)-, 4S
FORMUL      ZED    C15 H19 N1 O3 S2

RESIDUE   ZEM     76
CONECT      ZN     4 NA   NB   NC   ND
CONECT      NA     3 ZN   C1A  C4A
CONECT      NB     3 ZN   C1B  C4B
CONECT      NC     3 ZN   C1C  C4C
CONECT      ND     3 ZN   C4D  C1D
CONECT      C1A    3 NA   CHA  C2A
CONECT      CHA    3 C1A  C4D  HHA
CONECT      C4D    3 ND   CHA  C3D
CONECT      C1B    3 NB   CHB  C2B
CONECT      CHB    3 C1B  OZ   C4A
CONECT      OZ     2 CHB  HZ
CONECT      C4A    3 NA   CHB  C3A
CONECT      C1C    3 NC   CHC  C2C
CONECT      CHC    3 C1C  C4B  HHC
CONECT      C4B    3 NB   CHC  C3B
CONECT      C1D    3 ND   CHD  C2D
CONECT      CHD    3 C1D  C4C  HHD
CONECT      C4C    3 NC   CHD  C3C
CONECT      C2A    3 C1A  CAA  C3A
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      C3A    3 C4A  C2A  CMA
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      C2B    3 C1B  CMB  C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      C3B    3 C4B  C2B  CAB
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      C2C    3 C1C  CMC  C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      C3C    3 C4C  C2C  CAC
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      C2D    3 C1D  CMD  C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      C3D    3 C4D  C2D  CAD
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HZ     1 OZ
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    ZEM             76
HETSYN     ZEM ZN(II)-(20-OXO-PROTOPORPHYRIN IX)
HETNAM     ZEM 20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)
FORMUL      ZEM    C34 H32 N4 O5 Zn1

RESIDUE   ZEN     61
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C5     3 C6   C4   H5
CONECT      C6     3 N1   C5   H6
CONECT      C4     3 C3   C5   N7
CONECT      N7     3 C4   C8   C12
CONECT      C8     4 N7   C9   H82  H81
CONECT      C9     4 C8   C10  H92  H91
CONECT      C11    4 C12  C10 H112 H111
CONECT      C12    4 N7   C11 H122 H121
CONECT      C10    4 C9   C11  C13  H10
CONECT      C13    3 C10  O23  N14
CONECT      O23    1 C13
CONECT      N14    3 C13  C15  C19
CONECT      C15    4 N14  C16 H152 H151
CONECT      C16    4 C15  N17 H162 H161
CONECT      C18    4 C19  N17 H182 H181
CONECT      C19    4 N14  C18 H192 H191
CONECT      N17    3 C16  C18  S20
CONECT      S20    4 N17  O21  O22  C24
CONECT      O21    1 S20
CONECT      O22    1 S20
CONECT      C24    3 S20  C25  C33
CONECT      C25    3 C24  C26  H25
CONECT      C33    3 C24  C34  H33
CONECT      C34    3 C33  C27  H34
CONECT      C26    3 C25  C27  C31
CONECT      C27    3 C34  C26  C28
CONECT      C28    3 C27  C29  H28
CONECT      C30    3 C31  C29  H30
CONECT      C31    3 C26  C30  H31
CONECT      C29    3 C28  C30 CL32
CONECT     CL32    1 C29
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT      H92    1 C9
CONECT      H91    1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H122    1 C12
CONECT     H121    1 C12
CONECT      H10    1 C10
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H162    1 C16
CONECT     H161    1 C16
CONECT     H182    1 C18
CONECT     H181    1 C18
CONECT     H192    1 C19
CONECT     H191    1 C19
CONECT      H25    1 C25
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H28    1 C28
CONECT      H30    1 C30
CONECT      H31    1 C31
END   
HET    ZEN             61
HETNAM     ZEN [4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (
HETNAM   2 ZEN 3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANON
HETNAM   3 ZEN E
FORMUL      ZEN    C25 H27 Cl1 N4 O3 S1

RESIDUE   ZES     37
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C10
CONECT      C4     3 C3   C5   N13
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   CL6
CONECT      C10    3 C3   N11  O34
CONECT      N11    3 C10  C12  C14
CONECT      C12    3 N11  N13  O33
CONECT      N13    3 C4   C12  C27
CONECT      C14    4 N11  C15 H141 H142
CONECT      C15    3 C14  C18  C22
CONECT      C18    3 C15  C19  F35
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  BR3
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C15  C21  H22
CONECT      CL6    1 C6
CONECT      C27    4 N13  C28 H271 H272
CONECT      C28    3 C27  O31  O32
CONECT      O31    1 C28
CONECT      O32    2 C28  H32
CONECT      O33    1 C12
CONECT      O34    1 C10
CONECT      F35    1 C18
CONECT      BR3    1 C20
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT      H32    1 O32
END   
HET    ZES             37
HETNAM     ZES [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIH
HETNAM   2 ZES YDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID
FORMUL      ZES    C17 H11 Br1 Cl1 F1 N2 O4

RESIDUE   ZEX     98
CONECT      C6     3 C1   C5   C7
CONECT      C17    4 C1  H171 H172 H173
CONECT      C4     4 C3   C5   H41  H42
CONECT      C3     4 C4   O3   C2   H3
CONECT      O3     2 C3   HO3
CONECT      C2     4 C3   C1   H21  H22
CONECT      C1     4 C6   C17  C2   C16
CONECT      C5     3 C6   C4   C18
CONECT      C18    4 C5  H181 H182 H183
CONECT      C16    4 C1  H161 H162 H163
CONECT      O23    2 C23  H1
CONECT      C26    3 C27  C21  C25
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C19  C10
CONECT      C19    4 C9  H191 H192 H193
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C20  C14
CONECT      C20    4 C13 H201 H202 H203
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C35  H15
CONECT      C35    3 C15  C34  H35
CONECT      C34    3 C35  C33  H34
CONECT      C33    3 C34  C40  C32
CONECT      C40    4 C33 H401 H402 H403
CONECT      C32    3 C33  C31  H32
CONECT      C31    3 C32  C30  H31
CONECT      C30    3 C31  C29  H30
CONECT      C29    3 C30  C39  C28
CONECT      C39    4 C29 H391 H392 H393
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C26  C28  H27
CONECT      C21    4 C26  C36  C37  C22
CONECT      C36    4 C21 H361 H362 H363
CONECT      C37    4 C21 H371 H372 H373
CONECT      C22    4 C21  C23 H221 H222
CONECT      C23    4 O23  C22  C24  H23
CONECT      C24    4 C23  C25  C38  H24
CONECT      C25    3 C26  C24  H25
CONECT      C38    4 C24 H381 H382 H383
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H1     1 O23
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H35    1 C35
CONECT      H34    1 C34
CONECT     H401    1 C40
CONECT     H402    1 C40
CONECT     H403    1 C40
CONECT      H32    1 C32
CONECT      H31    1 C31
CONECT      H30    1 C30
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT      H28    1 C28
CONECT      H27    1 C27
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT     H373    1 C37
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H381    1 C38
CONECT     H382    1 C38
CONECT     H383    1 C38
END   
HET    ZEX             98
HETSYN     ZEX ZEAXANTHIN
HETNAM     ZEX (3S,5R,6S,3'S,5'R,6'S) BETA-CAROTENE-3,23-DIOL
FORMUL      ZEX    C40 H56 O2

RESIDUE   ZEZ     29
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C13    3 C15  C14  C12
CONECT      C14    4 C13  O16  H14 H14A
CONECT      O16    2 C14 HO16
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  N10  H11 H11A
CONECT      N10    3 C11  C1  HN10
CONECT      C1     3 N10  C6   N2
CONECT      C6     3 C1   N7   C5
CONECT      N7     2 C6   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C8   C5   HN9
CONECT      C5     3 C6   N9   N4
CONECT      N4     2 C5   C3
CONECT      C3     3 N4   N2   H3
CONECT      N2     2 C1   C3
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     HO16    1 O16
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     HN10    1 N10
CONECT      H8     1 C8
CONECT      HN9    1 N9
CONECT      H3     1 C3
END   
HET    ZEZ             29
HETSYN     ZEZ CIS-ZEATIN
HETNAM     ZEZ (2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
FORMUL      ZEZ    C10 H13 N5 O1

RESIDUE   ZF0     20
CONECT      N3     3 C9   HN3  H2
CONECT      C9     4 N3   C10  H9   H9A
CONECT      C10    3 C9   C11  C16
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C10  C15  H16
CONECT      HN3    1 N3
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H2     1 N3
END   
HET    ZF0             20
HETNAM     ZF0 1-(3-methylphenyl)methanamine
FORMUL      ZF0    C8 H11 N1

RESIDUE   ZFB     42
CONECT      N1     3 C1   C9   HN1
CONECT      C1     3 N1   O1   O2
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      C9     4 N1   C10  C12  H9
CONECT      C10    3 C9   O3   C11
CONECT      O3     1 C10
CONECT      C11    4 C10  N2  H111 H112
CONECT      N2     2 C11  N3
CONECT      N3     1 N2
CONECT      C12    4 C9   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      HN1    1 N1
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
END   
HET    ZFB             42
HETNAM     ZFB (3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTAN
HETNAM   2 ZFB E-1-DIAZONIUM
FORMUL      ZFB    C18 H18 N3 O3 1+

RESIDUE   ZG1     58
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   N4   C18
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   C18
CONECT      C7     3 C6   N8   C15
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  O12  H11 H11A
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C15    3 C7   C16  C19
CONECT      C16    3 C15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N3   C6   N17
CONECT      C19    3 C15  O20  N24
CONECT      O20    2 C19  N21
CONECT      N21    2 O20  C22
CONECT      C22    3 N21  C23  N24
CONECT      C23    4 C22  C26  H23 H23A
CONECT      N24    2 C19  C22
CONECT      N25    3 C26  C27  C28
CONECT      C26    3 C23  N25  O29
CONECT      C27    4 N25  C30  H27 H27A
CONECT      C28    4 N25  C31  H28 H28A
CONECT      O29    1 C26
CONECT      C30    4 C27  C31  H30 H30A
CONECT      C31    4 C28  C30  H31 H31A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H16    1 C16
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
END   
HET    ZG1             58
HETNAM     ZG1 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadi
HETNAM   2 ZG1 azol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4
HETNAM   3 ZG1 -b]pyridin-4-amine
FORMUL      ZG1    C21 H27 N7 O3

RESIDUE   ZG2     72
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      C2     4 C1   N3   H2   H2A
CONECT      N3     3 C2   N4   C21
CONECT      N4     2 N3   C5
CONECT      C5     3 N4   C6   H5
CONECT      C6     3 C5   C7   C21
CONECT      C7     3 C6   N8   C18
CONECT      N8     3 C7   C9   HN8
CONECT      C9     4 N8   C10  C14  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  O12  H11 H11A
CONECT      O12    2 C11  C13
CONECT      C13    4 O12  C14  H13 H13A
CONECT      C14    4 C9   C13  H14 H14A
CONECT      C18    3 C7   C19  C22
CONECT      C19    3 C18  N20  H19
CONECT      N20    2 C19  C21
CONECT      C21    3 N3   C6   N20
CONECT      C22    3 C18  N23  O30
CONECT      N23    2 C22  C24
CONECT      C24    3 N23  C25  C29
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    3 C25  N27  O41
CONECT      N27    3 C26  C28  C38
CONECT      C28    4 N27  C40  H28 H28A
CONECT      C29    3 C24  O30  C31
CONECT      O30    2 C22  C29
CONECT      C31    4 C29  C32  H31 H31A
CONECT      C32    3 C31  C33  C36
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C33  C35  H34
CONECT      C35    3 C34  C37  H35
CONECT      C36    3 C32  C37  H36
CONECT      C37    3 C35  C36  H37
CONECT      C38    4 N27  C39  H38 H38A
CONECT      C39    4 C38  C40  H39 H39A
CONECT      C40    4 C28  C39  H40 H40A
CONECT      O41    1 C26
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H5     1 C5
CONECT      HN8    1 N8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H19    1 C19
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
END   
HET    ZG2             72
HETNAM     ZG2 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol
HETNAM   2 ZG2 -2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo
HETNAM   3 ZG2 [3,4-b]pyridin-4-amine
FORMUL      ZG2    C29 H34 N6 O3

RESIDUE   ZGA     95
CONECT      CAA    3 CBI  HAA HAAA
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      CAC    4 CBG  HAC HACA HACB
CONECT      CAD    4 CBN  HAD HADA HADB
CONECT      CAE    4 CBO  HAE HAEA HAEB
CONECT      CAF    4 CBP  HAF HAFA HAFB
CONECT      OAG    1 CBG
CONECT      OAH    1 CBH
CONECT      OAI    2 CBJ HOAI
CONECT      OAJ    2 CBK HOAJ
CONECT      OAK    1 CBL
CONECT      OAL    1 CBJ
CONECT      OAM    1 CBK
CONECT      OAN    2 CBL HOAN
CONECT      OAO    2 CBQ HOAO
CONECT      OAP    2 CBU HOAP
CONECT      CAQ    3 CAR  CBH  HAQ
CONECT      CAR    3 CAQ  CBN  HAR
CONECT      CAS    3 CAT  CAU  HAS
CONECT      CAT    3 CAS  CAV  HAT
CONECT      CAU    3 CAS  CAW  HAU
CONECT      CAV    3 CAT  CBM  HAV
CONECT      CAW    3 CAU  CBM  HAW
CONECT      CAX    4 CAB  CBO  HAX HAXA
CONECT      CAY    4 CAZ  CBI  HAY HAYA
CONECT      CAZ    4 CAY  CBV  HAZ HAZA
CONECT      CBA    4 CBM  CBP  HBA HBAA
CONECT      CBB    4 CBN  CBO  HBB HBBA
CONECT      OBC    2 CBG  CBR
CONECT      OBD    2 CBH  CBT
CONECT      OBE    2 CBS  CBV
CONECT      OBF    2 CBV  CBW
CONECT      CBG    3 CAC  OAG  OBC
CONECT      CBH    3 OAH  CAQ  OBD
CONECT      CBI    3 CAA  CAY  CBR
CONECT      CBJ    3 OAI  OAL  CBS
CONECT      CBK    3 OAJ  OAM  CBU
CONECT      CBL    3 OAK  OAN  CBW
CONECT      CBM    3 CAV  CAW  CBA
CONECT      CBN    4 CAD  CAR  CBB  HBN
CONECT      CBO    4 CAE  CAX  CBB  HBO
CONECT      CBP    4 CAF  CBA  CBR  HBP
CONECT      CBQ    4 OAO  CBT  CBV  HBQ
CONECT      CBR    4 OBC  CBI  CBP  HBR
CONECT      CBS    4 OBE  CBJ  CBU  HBS
CONECT      CBT    4 OBD  CBQ  CBW  HBT
CONECT      CBU    4 OAP  CBK  CBS  CBW
CONECT      CBV    4 CAZ  OBE  OBF  CBQ
CONECT      CBW    4 OBF  CBL  CBT  CBU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT     HOAO    1 OAO
CONECT     HOAP    1 OAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT      HBN    1 CBN
CONECT      HBO    1 CBO
CONECT      HBP    1 CBP
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
CONECT      HBT    1 CBT
CONECT     HOAI    1 OAI
CONECT     HOAJ    1 OAJ
CONECT     HOAN    1 OAN
END   
HET    ZGA             95
HETSYN     ZGA (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3
HETSYN   2 ZGA -methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl
HETSYN   3 ZGA oct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]o
HETSYN   4 ZGA ctane-3,4,5-tricarboxylic acid
HETNAM     ZGA Zaragozic acid A
FORMUL      ZGA    C35 H46 O14

RESIDUE   ZGB     28
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 C4   C5
CONECT      C2     3 C1   C3   C4
CONECT      O2     1 C11
CONECT      C3     3 C2   C8   H3
CONECT      O3     2 C11  HO3
CONECT      C4     3 O1   C2   C6
CONECT      C5     4 O1   H5   H5A  H5B
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C9
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    3 O2   O3   C10
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H5B    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    ZGB             28
HETNAM     ZGB 3-(4-methoxy-3-methylphenyl)propanoic acid
FORMUL      ZGB    C11 H14 O3

RESIDUE   ZGC     25
CONECT      C1     4 O1   H1   H1A  H1B
CONECT      O1     2 C1   C2
CONECT      C2     3 O1   C3   C5
CONECT      O2     2 C10  HO2
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C10
CONECT      C4     3 C3   C7   H4
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C4   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    3 O2   O3   C9
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
END   
HET    ZGC             25
HETNAM     ZGC 3-(4-methoxyphenyl)propanoic acid
FORMUL      ZGC    C10 H12 O3

RESIDUE   ZGE     43
CONECT      O10    1 C10
CONECT      C10    3 O10  C11  N5
CONECT      C11    4 C10  H1   H2   H3
CONECT      N5     3 C10  C5   H4
CONECT      C5     4 N5   C4   C6   H5
CONECT      C4     4 C5   N4   C3   H6
CONECT      N4     3 C4   C12  H7
CONECT      C12    3 N4   N7   N6
CONECT      N7     3 C12  H8   H9
CONECT      N6     2 C12  H10
CONECT      C3     3 C4   F1   C2
CONECT      F1     1 C3
CONECT      C6     4 C5   O6   C7   H11
CONECT      O6     2 C6   C2
CONECT      C2     3 C3   O6   C1
CONECT      C1     3 C2   O1B  O1A
CONECT      O1B    1 C1
CONECT      O1A    2 C1   H12
CONECT      C7     4 C6   O7   C8   H13
CONECT      O7     2 C7   H14
CONECT      C8     4 C7   O8   C9   H15
CONECT      O8     2 C8   H16
CONECT      C9     4 C8   O9   H17  H18
CONECT      O9     2 C9   H19
CONECT      H1     1 C11
CONECT      H2     1 C11
CONECT      H3     1 C11
CONECT      H4     1 N5
CONECT      H5     1 C5
CONECT      H6     1 C4
CONECT      H7     1 N4
CONECT      H8     1 N7
CONECT      H9     1 N7
CONECT      H10    1 N6
CONECT      H11    1 C6
CONECT      H12    1 O1A
CONECT      H13    1 C7
CONECT      H14    1 O7
CONECT      H15    1 C8
CONECT      H16    1 O8
CONECT      H17    1 C9
CONECT      H18    1 C9
CONECT      H19    1 O9
END   
HET    ZGE             43
HETNAM     ZGE (2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-
HETNAM   2 ZGE [(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyr
HETNAM   3 ZGE an-6-carboxylic acid
FORMUL      ZGE    C12 H19 F1 N4 O7

RESIDUE   ZGL     20
CONECT      C      3 O    N1   CA
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      N1     3 C    HN1 HN1A
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     3 CG   OE1  OE2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      OE1    2 CD  HOE1
CONECT      OE2    1 CD
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      HN1    1 N1
CONECT     HN1A    1 N1
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HG     1 CG
CONECT      HGA    1 CG
CONECT     HOE1    1 OE1
END   
HET    ZGL             20
HETSYN     ZGL Iso-D-glutamine
HETNAM     ZGL D-alpha-glutamine
FORMUL      ZGL    C5 H10 N2 O3

RESIDUE   ZGU     32
CONECT      P      4 O1P  O2P  O3G  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3G    2 P    C3G
CONECT      C3G    4 O3G  C2G H3G1 H3G2
CONECT      C2G    4 C3G  O2G  C1G  H2G
CONECT      O2G    2 C2G  HA
CONECT      C1G    4 C2G  N9  H1G1 H1G2
CONECT      N9     3 C1G  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C4     3 N9   C5   N3
CONECT      C5     3 N7   C4   C6
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N2   N1
CONECT      N2     3 C2  H2N1 H2N2
CONECT      N1     3 C2   C6   H1
CONECT      C6     3 C5   N1   O6
CONECT      O6     1 C6
CONECT      OXT    2 P    HOT
xxCONECT      H1P    1 O1P
xxCONECT      HOT    1 OXT
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
CONECT      H2G    1 C2G
CONECT      HA     1 O2G
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H8     1 C8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H1     1 N1
END   
HET    ZGU             32
HETNAM     ZGU (S)-1'-(2',3'-DIHYDROXYPROPYL)-GUANINE
FORMUL      ZGU    C8 H12 N5 O6 P1

RESIDUE   ZH1     50
CONECT      C1     3 C2   C5   H1
CONECT      C2     3 C1   C10  H2
CONECT      C3     3 C6   C9   H3
CONECT      C4     3 C7   C9   H4
CONECT      C5     3 C1   C11  H5
CONECT      C6     3 C3   C12  H6
CONECT      C7     3 C4   C12  H7
CONECT      C8     3 C10  C11  H8
CONECT      C9     3 C3   C4   C10
CONECT      C10    3 C2   C8   C9
CONECT      C11    3 C5   C8   C13
CONECT      C12    3 C6   C7   O27
CONECT      C13    3 C11  O21  O28
CONECT      C14    4 C15  C16  O23  H14
CONECT      C15    4 C14  C17  O24  H15
CONECT      C16    4 C14  C18  O25  H16
CONECT      C17    4 C15  C20  O22  H17
CONECT      C18    4 C16  O22  O27  H18
CONECT      C19    4 O28  H19 H19A H19B
CONECT      C20    4 C17  O26  H20 H20A
CONECT      O21    1 C13
CONECT      O22    2 C17  C18
CONECT      O23    2 C14 HO23
CONECT      O24    2 C15 HO24
CONECT      O25    2 C16 HO25
CONECT      O26    2 C20 HO26
CONECT      O27    2 C12  C18
CONECT      O28    2 C13  C19
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     HO23    1 O23
CONECT     HO24    1 O24
CONECT     HO25    1 O25
CONECT     HO26    1 O26
END   
HET    ZH1             50
HETNAM     ZH1 methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxy
HETNAM   2 ZH1 late
FORMUL      ZH1    C20 H22 O8

RESIDUE   ZH2     45
CONECT      C10    3 C09  C11  H10
CONECT      C13    2 C12  C14
CONECT      C15    2 C14  C16
CONECT      C17    3 C16  C18  C23
CONECT      C20    3 C22  C19  N21
CONECT      C22    3 C20  C23  H22
CONECT      C24    3 C12  C25  H24
CONECT      C26    4 C28  C05  O27  H26
CONECT      C28    4 C26  H28 H28A H28B
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C26  C02  N06  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C25
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C24  C11
CONECT      C14    2 C13  C15
CONECT      C16    2 C15  C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N21    3 C20 HN21 HN2A
CONECT      C23    3 C17  C22  H23
CONECT      C25    3 C24  C09  H25
CONECT      O27    2 C26 HO27
CONECT      H10    1 C10
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN21    1 N21
CONECT     HN2A    1 N21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     HO27    1 O27
END   
HET    ZH2             45
HETNAM     ZH2 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy
HETNAM   2 ZH2 droxy-1-nitroso-1-oxobutan-2-yl]benzamide
FORMUL      ZH2    C21 H17 N3 O4

RESIDUE   ZH3      7
CONECT      ZN     3 OH1  OH2  OH3
CONECT      OH1    2 ZN   HH1
CONECT      OH2    2 ZN   HH2
CONECT      OH3    2 ZN   HH3
CONECT      HH1    1 OH1
CONECT      HH2    1 OH2
CONECT      HH3    1 OH3
END   
HET    ZH3              7
HETNAM     ZH3 ZINC TRIHYDROXIDE
FORMUL      ZH3    H3 O3 Zn1 1-

RESIDUE   ZH4     45
CONECT      C10    3 C09  C11  H10
CONECT      C13    2 C12  C14
CONECT      C15    2 C14  C16
CONECT      C17    3 C22  C16  C18
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  N23
CONECT      C22    3 C17  C21  H22
CONECT      C24    3 C12  C25  H24
CONECT      C26    4 C28  C05  O27  H26
CONECT      C28    4 C26  H28 H28A H28B
CONECT      O01    1 C02
CONECT      C02    3 O01  N03  C05
CONECT      N03    2 C02  O04
CONECT      O04    1 N03
CONECT      C05    4 C26  C02  N06  H05
CONECT      N06    3 C05  C07 HN06
CONECT      C07    3 N06  O08  C09
CONECT      O08    1 C07
CONECT      C09    3 C10  C07  C25
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C13  C24  C11
CONECT      C14    2 C13  C15
CONECT      C16    2 C15  C17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C20  C18  H19
CONECT      N23    3 C21 HN23 HN2A
CONECT      C25    3 C24  C09  H25
CONECT      O27    2 C26 HO27
CONECT      H10    1 C10
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H24    1 C24
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H05    1 C05
CONECT     HN06    1 N06
CONECT      H11    1 C11
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     HN23    1 N23
CONECT     HN2A    1 N23
CONECT      H25    1 C25
CONECT     HO27    1 O27
END   
HET    ZH4             45
HETNAM     ZH4 4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy
HETNAM   2 ZH4 droxy-1-nitroso-1-oxobutan-2-yl]benzamide
FORMUL      ZH4    C21 H17 N3 O4

RESIDUE   ZHH     24
CONECT      N2     3 CA  HN21 HN22
CONECT      CA     4 N2   CB   HA1  HA2
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  O1   CE1
CONECT      O1     2 CZ   CF1
CONECT      CF1    4 O1  HF11 HF12 HF13
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HA1    1 CA
CONECT      HA2    1 CA
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HF13    1 CF1
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    ZHH             24
HETNAM     ZHH 2-(4-METHOXYPHENYL)ETHANAMINE
FORMUL      ZHH    C9 H13 N1 O1

RESIDUE   ZHK     48
CONECT      C1     4 C2   H1   H2   H3
CONECT      C2     4 C1   C3   S16  H4
CONECT      C3     3 C2   O4   N5
CONECT      O4     1 C3
CONECT      N5     3 C3   C6   H5
CONECT      C6     3 N5   C7   C11
CONECT      C7     3 C6   C8   H6
CONECT      C8     3 C7   C9   H7
CONECT      C9     3 C8   C10  S12
CONECT      C10    3 C9   C11  H8
CONECT      C11    3 C6   C10  H9
CONECT      S12    4 C9   O13  O14  N15
CONECT      O13    1 S12
CONECT      O14    1 S12
CONECT      N15    3 S12  H10  H11
CONECT      S16    2 C2   C17
CONECT      C17    3 S16  N18  N24
CONECT      N18    3 C17  C20  H19
CONECT      C20    3 N18  O21  C22
CONECT      O21    1 C20
CONECT      C22    3 C20  C23  C33
CONECT      C23    3 C22  N24  C25
CONECT      N24    2 C17  C23
CONECT      C25    3 C23  C26  C30
CONECT      C26    3 C25  C27  H12
CONECT      C27    3 C26  C28  H13
CONECT      C28    3 C27  C29  CL2
CONECT      C29    3 C28  C30  CL1
CONECT      C30    3 C25  C29  H14
CONECT      CL1    1 C29
CONECT      CL2    1 C28
CONECT      C33    2 C22  N34
CONECT      N34    1 C33
CONECT      H1     1 C1
CONECT      H2     1 C1
CONECT      H3     1 C1
CONECT      H4     1 C2
CONECT      H5     1 N5
CONECT      H6     1 C7
CONECT      H7     1 C8
CONECT      H8     1 C10
CONECT      H9     1 C11
CONECT      H10    1 N15
CONECT      H11    1 N15
CONECT      H19    1 N18
CONECT      H12    1 C26
CONECT      H13    1 C27
CONECT      H14    1 C30
END   
HET    ZHK             48
HETNAM     ZHK (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihyd
HETNAM   2 ZHK ropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propana
HETNAM   3 ZHK mide
FORMUL      ZHK    C20 H15 Cl2 N5 O4 S2

RESIDUE   ZHP     32
CONECT      P      4 O1P  O2P  O3G  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      O3G    2 P    C3G
CONECT      C3G    4 O3G  C2G  HA1  HB2
CONECT      C2G    4 C3G  O2G  C1G  HA
CONECT      O2G    2 C2G  H2G
CONECT      C1G    4 C2G  N1   HB1  HC2
CONECT      N1     3 C1G  C2   C6
CONECT      C2     3 N1   C2M  C3
CONECT      C2M    4 C2  H2M1 H2M2 H2M3
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C6     3 N1   C5   H6
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C3   C5   O4
CONECT      O4     1 C4
CONECT      OXT    2 P    HOT
xxCONECT      H1P    1 O1P
xxCONECT      HOT    1 OXT
CONECT      HA1    1 C3G
CONECT      HB2    1 C3G
CONECT      HA     1 C2G
CONECT      H2G    1 O2G
CONECT      HB1    1 C1G
CONECT      HC2    1 C1G
CONECT      H6     1 C6
CONECT     H2M1    1 C2M
CONECT     H2M2    1 C2M
CONECT     H2M3    1 C2M
CONECT      H3     1 O3
CONECT      H5     1 C5
END   
HET    ZHP             32
HETNAM     ZHP (S)-1'-(2',3'-DIHYDROXYPROPYL)-HYDROXYPYRIDONE
FORMUL      ZHP    C9 H14 N1 O7 P1

RESIDUE   ZHZ     23
CONECT      O2     1 CA
CONECT      CA     3 O2   N2   CB
CONECT      N2     3 CA  HN21 HN22
CONECT      CB     4 CA   CG   HB1  HB2
CONECT      CG     3 CB   CD2  CD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE2  O1   CE1
CONECT      O1     2 CZ   CF1
CONECT      CF1    4 O1  HF11 HF12 HF13
CONECT      CE1    3 CZ   CD1  HE1
CONECT      CD1    3 CG   CE1  HD1
CONECT     HN21    1 N2
CONECT     HN22    1 N2
CONECT      HB1    1 CB
CONECT      HB2    1 CB
CONECT      HD2    1 CD2
CONECT      HE2    1 CE2
CONECT     HF11    1 CF1
CONECT     HF12    1 CF1
CONECT     HF13    1 CF1
CONECT      HE1    1 CE1
CONECT      HD1    1 CD1
END   
HET    ZHZ             23
HETNAM     ZHZ 2-(4-METHOXYPHENYL)ACETAMIDE
FORMUL      ZHZ    C9 H11 N1 O2

RESIDUE   ZID     82
CONECT      PA     4 O1A  O2A  O5B  O3
CONECT      O1A    1 PA
CONECT      O2A    2 PA  HOA2
CONECT      O5B    2 PA   C5B
CONECT      C5B    4 O5B  C4B H51A H52A
CONECT      C4B    4 C5B  O4B  C3B  H4B
CONECT      O4B    2 C4B  C1B
CONECT      C3B    4 C4B  O3B  C2B  H3B
CONECT      O3B    2 C3B HO3A
CONECT      C2B    4 C3B  O2B  C1B  H2B
CONECT      O2B    2 C2B HO2A
CONECT      C1B    4 O4B  C2B  N9A  H1B
CONECT      N9A    3 C1B  C8A  C4A
CONECT      C8A    3 N9A  N7A  H8A
CONECT      N7A    2 C8A  C5A
CONECT      C5A    3 N7A  C6A  C4A
CONECT      C6A    3 C5A  N6A  N1A
CONECT      N6A    3 C6A H61A H62A
CONECT      N1A    2 C6A  C2A
CONECT      C2A    3 N1A  N3A  H2A
CONECT      N3A    2 C2A  C4A
CONECT      C4A    3 N9A  C5A  N3A
CONECT      O3     2 PA   PN
CONECT      PN     4 O3   O1N  O2N  O5D
CONECT      O1N    1 PN
CONECT      O2N    1 PN
CONECT      O5D    2 PN   C5D
CONECT      C5D    4 O5D  C4D H51N H52N
CONECT      C4D    4 C5D  O4D  C3D  H4D
CONECT      O4D    2 C4D  C1D
CONECT      C3D    4 C4D  O3D  C2D  H3D
CONECT      O3D    2 C3D HO3N
CONECT      C2D    4 C3D  O2D  C1D  H2D
CONECT      O2D    2 C2D HO2N
CONECT      C1D    4 O4D  C2D  N1N  H1D
CONECT      N1N    3 C1D  C2N  C6N
CONECT      C2N    3 N1N  C3N  H2N
CONECT      C3N    3 C2N  C7N  C4N
CONECT      C7N    3 C3N  O7N  N7N
CONECT      O7N    1 C7N
CONECT      N7N    3 C7N H71N H72N
CONECT      C4N    3 C3N  C5N  C7Z
CONECT      C5N    3 C4N  C6N  H5N
CONECT      C6N    3 N1N  C5N  H6N
CONECT      C7Z    3 C4N  O7Z  C4Z
CONECT      O7Z    1 C7Z
CONECT      N1Z    2 C2Z  C6Z
CONECT      C2Z    3 N1Z  C3Z  H2Z
CONECT      C3Z    3 C2Z  C4Z  H3Z
CONECT      C4Z    3 C7Z  C3Z  C5Z
CONECT      C5Z    3 C4Z  C6Z  H5Z
CONECT      C6Z    3 N1Z  C5Z  H6Z
xxCONECT     HOA2    1 O2A
CONECT     H51A    1 C5B
CONECT     H52A    1 C5B
CONECT      H4B    1 C4B
CONECT      H3B    1 C3B
CONECT     HO3A    1 O3B
CONECT      H2B    1 C2B
CONECT     HO2A    1 O2B
CONECT      H1B    1 C1B
CONECT      H8A    1 C8A
CONECT     H61A    1 N6A
CONECT     H62A    1 N6A
CONECT      H2A    1 C2A
CONECT     H51N    1 C5D
CONECT     H52N    1 C5D
CONECT      H4D    1 C4D
CONECT      H3D    1 C3D
CONECT     HO3N    1 O3D
CONECT      H2D    1 C2D
CONECT     HO2N    1 O2D
CONECT      H1D    1 C1D
CONECT      H2N    1 C2N
CONECT     H71N    1 N7N
CONECT     H72N    1 N7N
CONECT      H5N    1 C5N
CONECT      H6N    1 C6N
CONECT      H2Z    1 C2Z
CONECT      H3Z    1 C3Z
CONECT      H5Z    1 C5Z
CONECT      H6Z    1 C6Z
END   
HET    ZID             82
HETNAM     ZID ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE
FORMUL      ZID    C27 H30 N8 O15 P2

RESIDUE   ZIG     53
CONECT      C1     4 O33  H1   H1A  H1B
CONECT      C2     3 C4   C15  H2
CONECT      C3     3 C5   C16  H3
CONECT      C4     3 C2   C19  H4
CONECT      C5     3 C3   C20  H5
CONECT      C6     3 C8   C17  H6
CONECT      C7     3 C9   C18  H7
CONECT      C8     3 C6   N27  H8
CONECT      C9     3 C7   N26  H9
CONECT      C10    3 C15  C22  H10
CONECT      C11    3 C16  C24  H11
CONECT      C12    3 C21  C23  H12
CONECT      C13    3 C17  N29  H13
CONECT      C14    3 C21  N28  H14
CONECT      C15    3 C2   C10  C21
CONECT      C16    3 C3   C11  F34
CONECT      C17    3 C6   C13  C18
CONECT      C18    3 C7   C17  C22
CONECT      C19    3 C4   C22  N26
CONECT      C20    3 C5   C24  S36
CONECT      C21    3 C12  C14  C15
CONECT      C22    3 C10  C18  C19
CONECT      C23    3 C12  C25  N30
CONECT      C24    3 C11  C20  F35
CONECT      C25    3 C23  N28  O33
CONECT      N26    2 C9   C19
CONECT      N27    2 C8   N29
CONECT      N28    2 C14  C25
CONECT      N29    2 C13  N27
CONECT      N30    3 C23  S36 HN30
CONECT      O31    1 S36
CONECT      O32    1 S36
CONECT      O33    2 C1   C25
CONECT      F34    1 C16
CONECT      F35    1 C24
CONECT      S36    4 C20  N30  O31  O32
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     HN30    1 N30
END   
HET    ZIG             53
HETNAM     ZIG 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6
HETNAM   2 ZIG -yl)pyridin-3-yl]benzenesulfonamide
FORMUL      ZIG    C25 H17 F2 N5 O3 S1

RESIDUE   ZIN     30
CONECT      CAA    3 CAB  CAC  CAF
CONECT      CAB    3 CAA  CAD  OAM
CONECT      CAC    4 CAA  CAH  HAC HACA
CONECT      CAD    3 CAB  NAG  CAJ
CONECT      CAF    3 CAA  CAK  HAF
CONECT      NAG    2 CAD  CAT
CONECT      CAH    3 CAC  NAI  CAV
CONECT      NAI    2 CAH  CAU
CONECT      CAJ    3 CAD  CAK  CAW
CONECT      CAK    3 CAF  CAJ  HAK
CONECT      OAM    2 CAB HOAM
CONECT      CAT    3 NAG  CAY  HAT
CONECT      CAU    3 NAI  CAZ  HAU
CONECT      CAV    3 CAH  CBA  HAV
CONECT      CAW    3 CAJ  CAY  HAW
CONECT      CAY    3 CAT  CAW  HAY
CONECT      CAZ    3 CAU  CBA  HAZ
CONECT      CBA    3 CAV  CAZ  HBA
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT      HAF    1 CAF
CONECT      HAK    1 CAK
CONECT     HOAM    1 OAM
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
END   
HET    ZIN             30
HETNAM     ZIN 7-(pyridin-2-ylmethyl)quinolin-8-ol
FORMUL      ZIN    C15 H12 N2 O1

RESIDUE   ZIO    109
CONECT      C10    4 C11  C9   C34  H10
CONECT      C11    4 C10  C12  O12  H11
CONECT      C12    4 C11  C13  C35  H12
CONECT      C13    4 C12  O2   C36  H13
CONECT      O2     2 C13  C1
CONECT      C2     4 C3   C1   C30  HB
CONECT      C3     4 C2   C4   O3   H3
CONECT      C4     4 C3   C5   C31  H4
CONECT      C5     4 C4   C6   O7   H5
CONECT      C6     4 C5   C7   C32  H6
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C8     4 C7   C9   C33  O10
CONECT      C9     3 C10  C8   O11
CONECT      O11    1 C9
CONECT      C1     3 O2   C2   O1
CONECT      O1     1 C1
CONECT      O3     2 C3   C14
CONECT      O7     2 C5   C22
CONECT      C34    4 C10 H341 H342 H343
CONECT      C33    4 C8   O10 H331 H332
CONECT      C35    4 C12 H351 H352 H353
CONECT      O12    2 C11  HA
CONECT      C36    4 C13 H361 H362 H363
CONECT      C30    4 C2  H301 H302 H303
CONECT      C32    4 C6  H321 H322 H323
CONECT      C22    4 O7   C23  O9   H22
CONECT      C23    4 C22  C24  O8   H23
CONECT      C24    4 C23  C25  N1   H24
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    4 C25  O9   C27  H26
CONECT      O9     2 C22  C26
CONECT      N1     3 C24  C28  C29
CONECT      C27    4 C26 H271 H272 H273
CONECT      O8     2 C23  H8
CONECT      C28    4 N1  H281 H282 H283
CONECT      C14    4 O3   C15  O4   H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17  O5   H16
CONECT      C17    4 C16  C18  O6   H17
CONECT      C18    4 C17  O4   C21  H18
CONECT      O4     2 C14  C18
CONECT      O5     2 C16  C20
CONECT      O6     2 C17  HC
CONECT      O10    2 C8   C33
CONECT      C20    4 O5  H201 H202 H203
CONECT      C29    4 N1  H291 H292 H293
CONECT      C21    4 C18 H211 H212 H213
CONECT      C31    4 C4  H311 H312 H313
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      HB     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT      HA     1 O12
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H26    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H273    1 C27
CONECT      H8     1 O8
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      HC     1 O6
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
END   
HET    ZIO            109
HETSYN     ZIO OLEANDOMYCIN
HETNAM     ZIO (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11
HETNAM   2 ZIO ,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIM
HETNAM   3 ZIO ETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPI
HETNAM   4 ZIO RO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-AR
HETNAM   5 ZIO ABINO-HEXOPYRANOSIDE
FORMUL      ZIO    C35 H61 N1 O12

RESIDUE   ZIP     28
CONECT      C14    4 C13 H141 H142 H143
CONECT      C13    3 C14  C15  C12
CONECT      C15    4 C13 H151 H152 H153
CONECT      C12    3 C13  C11  H12
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    3 C11  C6   H10
CONECT      C6     3 N10  C5   N1
CONECT      C5     3 C6   N9   C4
CONECT      N9     2 C5   C8
CONECT      C4     3 C5   N7   N3
CONECT      N7     3 C4   C8   H7
CONECT      C8     3 N9   N7   H8
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C6   C2
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H153    1 C15
CONECT      H12    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H10    1 N10
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2     1 C2
END   
HET    ZIP             28
HETSYN     ZIP ISOPENTENYLADENINE
HETNAM     ZIP N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
FORMUL      ZIP    C10 H13 N5

RESIDUE   ZIR     45
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N10
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      N10    3 C6   C11 HN10
CONECT      C11    4 N10  C12  H11 H11A
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'A
CONECT      O5'    2 C5' HO5'
CONECT      H2     1 C2
CONECT      H8     1 C8
CONECT      H1'    1 C1'
CONECT     HN10    1 N10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT     HO5'    1 O5'
END   
HET    ZIR             45
HETNAM     ZIR N-(3-methylbut-2-en-1-yl)adenosine
FORMUL      ZIR    C15 H21 N5 O4

RESIDUE   ZIT    124
CONECT      C1     3 C2   O1   O14
CONECT      C2     4 C1   C3   C17  H2
CONECT      C3     4 C2   C4   O1B  H3
CONECT      C4     4 C3   C5   C18  H4
CONECT      C5     4 C4   C6   O1A  H5
CONECT      C6     4 C5   C7   C19  O6
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C9   C20  H8
CONECT      C9     4 C8   N10  H91  H92
CONECT      N10    3 C9   C11  C21
CONECT      C11    4 N10  C12  C22  H11
CONECT      C12    4 C11  C13  O12  H12
CONECT      C13    4 C12  C14  C23  O13
CONECT      C14    4 C13  C15  O14  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      C17    4 C2  H171 H172 H173
CONECT      C18    4 C4  H181 H182 H183
CONECT      C19    4 C6  H191 H192 H193
CONECT      C20    4 C8  H201 H202 H203
CONECT      C21    4 N10 H211 H212 H213
CONECT      C22    4 C11 H221 H222 H223
CONECT      C23    4 C13 H231 H232 H233
CONECT      O1     1 C1
CONECT      O6     2 C6   HO6
CONECT      O12    2 C12 HO12
CONECT      O13    2 C13 HO13
CONECT      O14    2 C1   C14
CONECT      C1A    4 C2A  O1A  O5A H1A1
CONECT      C2A    4 C1A  C3A  O2A H2A1
CONECT      C3A    4 C2A  C4A  N3A H3A1
CONECT      C4A    4 C3A  C5A H4A1 H4A2
CONECT      C5A    4 C4A  C6A  O5A H5A1
CONECT      C6A    4 C5A H6A1 H6A2 H6A3
CONECT      C7A    4 N3A H7A1 H7A2 H7A3
CONECT      C8A    4 N3A H8A1 H8A2 H8A3
CONECT      O1A    2 C5   C1A
CONECT      O2A    2 C2A HO2A
CONECT      N3A    3 C3A  C7A  C8A
CONECT      O5A    2 C1A  C5A
CONECT      C1B    4 C2B  O1B  O5B H1B1
CONECT      C2B    4 C1B  C3B H2B1 H2B2
CONECT      C3B    4 C2B  C4B  C7B  O3B
CONECT      C4B    4 C3B  C5B  O4B H4B1
CONECT      C5B    4 C4B  C6B  O5B H5B1
CONECT      C6B    4 C5B H6B1 H6B2 H6B3
CONECT      C7B    4 C3B H7B1 H7B2 H7B3
CONECT      C8B    4 O3B H8B1 H8B2 H8B3
CONECT      O1B    2 C3   C1B
CONECT      O3B    2 C3B  C8B
CONECT      O4B    2 C4B HO4B
CONECT      O5B    2 C1B  C5B
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H203    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HO6    1 O6
CONECT     HO12    1 O12
CONECT     HO13    1 O13
CONECT     H1A1    1 C1A
CONECT     H2A1    1 C2A
CONECT     H3A1    1 C3A
CONECT     H4A1    1 C4A
CONECT     H4A2    1 C4A
CONECT     H5A1    1 C5A
CONECT     H6A1    1 C6A
CONECT     H6A2    1 C6A
CONECT     H6A3    1 C6A
CONECT     H7A1    1 C7A
CONECT     H7A2    1 C7A
CONECT     H7A3    1 C7A
CONECT     H8A1    1 C8A
CONECT     H8A2    1 C8A
CONECT     H8A3    1 C8A
CONECT     HO2A    1 O2A
CONECT     H1B1    1 C1B
CONECT     H2B1    1 C2B
CONECT     H2B2    1 C2B
CONECT     H4B1    1 C4B
CONECT     H5B1    1 C5B
CONECT     H6B1    1 C6B
CONECT     H6B2    1 C6B
CONECT     H6B3    1 C6B
CONECT     H7B1    1 C7B
CONECT     H7B2    1 C7B
CONECT     H7B3    1 C7B
CONECT     H8B1    1 C8B
CONECT     H8B2    1 C8B
CONECT     H8B3    1 C8B
CONECT     HO4B    1 O4B
END   
HET    ZIT            124
HETNAM     ZIT AZITHROMYCIN
FORMUL      ZIT    C38 H72 N2 O12

RESIDUE   ZK1     42
CONECT      OAA    1 CAT
CONECT      OAB    1 CAU
CONECT      OAC    1 PBA
CONECT      OAD    2 PBA HOAD
CONECT      OAE    2 PBA HOAE
CONECT      FAF    1 CAZ
CONECT      FAG    1 CAZ
CONECT      FAH    1 CAZ
CONECT      CAI    3 CAR  CAW  HAI
CONECT      CAJ    3 CAS  CAV  HAJ
CONECT      CAK    4 CAM  OAQ  HAK HAKA
CONECT      CAL    4 CAN  OAQ  HAL HALA
CONECT      CAM    4 CAK  NAX  HAM HAMA
CONECT      CAN    4 CAL  NAX  HAN HANA
CONECT      CAO    4 NAY  PBA  HAO HAOA
CONECT      NAP    3 CAT  CAV HNAP
CONECT      OAQ    2 CAK  CAL
CONECT      CAR    3 CAI  CAS  NAX
CONECT      CAS    3 CAJ  CAR  CAZ
CONECT      CAT    3 OAA  NAP  CAU
CONECT      CAU    3 OAB  CAT  NAY
CONECT      CAV    3 CAJ  NAP  CAW
CONECT      CAW    3 CAI  CAV  NAY
CONECT      NAX    3 CAM  CAN  CAR
CONECT      NAY    3 CAO  CAU  CAW
CONECT      CAZ    4 FAF  FAG  FAH  CAS
CONECT      PBA    4 OAC  OAD  OAE  CAO
xxCONECT     HOAD    1 OAD
xxCONECT     HOAE    1 OAE
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAP    1 NAP
END   
HET    ZK1             42
HETSYN     ZK1 [[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom
HETSYN   2 ZK1  ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid
HETNAM     ZK1 {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-di
HETNAM   2 ZK1 hydroquinoxalin-1(2H)-yl]methyl}phosphonic acid
FORMUL      ZK1    C14 H15 F3 N3 O6 P1

RESIDUE   ZK5     56
CONECT      C2     4 C3   C1  H2C1 H2C2
CONECT      C3     3 C2   C4   O1
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   C10
CONECT      C6     4 C5   C7  H6C1 H6C2
CONECT      C7     4 C6   C8  H7C1 H7C2
CONECT      C1     4 C2   C10 H1C1 H1C2
CONECT      C8     4 C7   C9   C14  H8
CONECT      C9     4 C8   C10  C11  F9
CONECT      C10    4 C5   C1   C9   C19
CONECT      C11    4 C9   C12  O2   H11
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C13  C16  C20  O3
CONECT      C18    4 C13 H181 H182 H183
CONECT      C19    4 C10 H191 H192 H193
CONECT      C20    3 C17  C21  O4
CONECT      C21    4 C20  O5  H211 H212
CONECT      F9     1 C9
CONECT      O1     1 C3
CONECT      O2     2 C11  H2
CONECT      O3     2 C17  H3
CONECT      O4     1 C20
CONECT      O5     2 C21  H5
CONECT     H2C1    1 C2
CONECT     H2C2    1 C2
CONECT      H4     1 C4
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT     H1C1    1 C1
CONECT     H1C2    1 C1
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H2     1 O2
CONECT      H3     1 O3
CONECT      H5     1 O5
END   
HET    ZK5             56
HETNAM     ZK5 9ALPHA-FLUOROCORTISOL
FORMUL      ZK5    C21 H29 F1 O5

RESIDUE   ZK9     48
CONECT      C1     3 C2   C6   H29
CONECT      C2     3 C1   C3   C23
CONECT      C3     3 C2   C4   H30
CONECT      C4     3 C3   C5   O7
CONECT      C5     3 C4   C6   H31
CONECT      C6     3 C1   C5   H32
CONECT      O7     2 C4   C8
CONECT      C8     3 O7   N9   C11
CONECT      N9     2 C8   C10
CONECT      C10    3 N9   C13  O14
CONECT      C11    3 C8   C12  F26
CONECT      C12    3 C11  C13  C27
CONECT      C13    3 C10  C12  F28
CONECT      O14    2 C10  C15
CONECT      C15    3 O14  C16  C20
CONECT      C16    3 C15  C17  H33
CONECT      C17    3 C16  C18  H34
CONECT      C18    3 C17  C19  H35
CONECT      C19    3 C18  C20  C21
CONECT      C20    3 C15  C19  H36
CONECT      C21    4 C19  N22  H37  H38
CONECT      N22    4 C21  H39  H45  H46
CONECT      C23    3 C2   N24  N25
CONECT      N24    3 C23  H40  H48
CONECT      N25    3 C23  H41  H47
CONECT      F26    1 C11
CONECT      C27    4 C12  H42  H43  H44
CONECT      F28    1 C13
CONECT      H29    1 C1
CONECT      H30    1 C3
CONECT      H31    1 C5
CONECT      H32    1 C6
CONECT      H33    1 C16
CONECT      H34    1 C17
CONECT      H35    1 C18
CONECT      H36    1 C20
CONECT      H37    1 C21
CONECT      H38    1 C21
CONECT      H39    1 N22
CONECT      H45    1 N22
CONECT      H46    1 N22
CONECT      H40    1 N24
CONECT      H48    1 N24
CONECT      H41    1 N25
CONECT      H47    1 N25
CONECT      H42    1 C27
CONECT      H43    1 C27
CONECT      H44    1 C27
END   
HET    ZK9             48
HETSYN     ZK9 ZK-806299
HETNAM     ZK9 [3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIF
HETNAM   2 ZK9 LUORO-4-METHYL-PYRIDINE
FORMUL      ZK9    C20 H20 F2 N4 O2 2+

RESIDUE   ZKD     66
CONECT      N1     3 C2   C6   C1B
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 N1   C5   H6
CONECT      PA     4 O1A  O2A  O3A  O5B
CONECT      PB     4 O1B  O2B  O3A  S1'
CONECT      C1'    4 C2'  O5'  S1'  H1'
CONECT      O1A    2 PA  HO1A
CONECT      C1B    4 N1   C2B  O4B  H1B
CONECT      O1B    1 PB
CONECT      N2'    3 C2'  C7' HN2'
CONECT      O2'    2 C2B HO2'
CONECT      C2'    4 C1'  N2'  C3'  H2'
CONECT      O2A    1 PA
CONECT      C2B    4 C1B  O2'  C3B  H2B
CONECT      O2B    2 PB  HO2B
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C3B    4 C2B  O3B  C4B  H3B
CONECT      O3B    2 C3B HO3B
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C4' HO4'
CONECT      C4B    4 C3B  O4B  C5B  H4B
CONECT      O4B    2 C1B  C4B
CONECT      C5'    4 C4'  O5'  C6'  H5'
CONECT      O5'    2 C1'  C5'
CONECT      C5B    4 C4B  O5B  H5B H5BA
CONECT      O5B    2 PA   C5B
CONECT      C6'    4 C5'  O6'  H6' H6'A
CONECT      O6'    2 C6' HO6'
CONECT      C7'    3 N2'  O7'  C8'
CONECT      O7'    1 C7'
CONECT      C8'    4 C7'  H8' H8'A H8'B
CONECT      S1'    2 PB   C1'
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H1'    1 C1'
xxCONECT     HO1A    1 O1A
CONECT      H1B    1 C1B
CONECT     HO2'    1 O2'
CONECT      H2B    1 C2B
xxCONECT     HO2B    1 O2B
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H3B    1 C3B
CONECT     HO3B    1 O3B
CONECT      H4'    1 C4'
CONECT     HO4'    1 O4'
CONECT      H4B    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT     HO6'    1 O6'
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT     H8'B    1 C8'
CONECT      HN3    1 N3
CONECT     HN2'    1 N2'
CONECT      H2'    1 C2'
END   
HET    ZKD             66
HETNAM     ZKD URIDINE-DIPHOSPHATE-1-DEOXY-1-THIO-N-ACETYLGLUCOSAMINE
FORMUL      ZKD    C17 H27 N3 O16 P2 S1

RESIDUE   ZLD     44
CONECT      C2     3 C5   C1   N4
CONECT      C5     3 C2   C16  H5
CONECT      C9     4 C8   N11  H9   H9A
CONECT      C1     3 C2   C3   H1
CONECT      C3     3 C1   C17  H3
CONECT      N4     3 C2   C6   C7
CONECT      C6     4 N4   C8   H6   H6A
CONECT      C7     3 N4   O10  O15
CONECT      C8     4 C9   C6   O10  H8
CONECT      O10    2 C7   C8
CONECT      N11    3 C9   C12 HN11
CONECT      C12    3 N11  C13  O14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      O14    1 C12
CONECT      O15    1 C7
CONECT      C16    3 C5   C17  F18
CONECT      C17    3 C3   C16  N19
CONECT      F18    1 C16
CONECT      N19    3 C17  C20  C24
CONECT      C20    4 N19  C21  H20 H20A
CONECT      C21    4 C20  O22  H21 H21A
CONECT      O22    2 C21  C23
CONECT      C23    4 O22  C24  H23 H23A
CONECT      C24    4 N19  C23  H24 H24A
CONECT      H5     1 C5
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H8     1 C8
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
END   
HET    ZLD             44
HETSYN     ZLD Linezold
HETNAM     ZLD N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-
HETNAM   2 ZLD oxazolidin-5-yl]methyl}acetamide
FORMUL      ZLD    C16 H20 F1 N3 O4

RESIDUE   ZM3    107
CONECT      N      3 C14  C15  C16
CONECT      C1     3 C2   C28  H1
CONECT      O1     1 C5
CONECT      C2     3 C1   C3   H2
CONECT      O2     2 C11  C12
CONECT      C3     3 C2   C4   H3
CONECT      O3     2 C13  HO3
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C12  C18
CONECT      C5     3 O1   C4   C6
CONECT      O5     1 C24
CONECT      C6     4 C5   C7   C8   H6
CONECT      O6     2 C24  C25
CONECT      C7     4 C6   H7   H7A  H7B
CONECT      O7     2 C29  C30
CONECT      C8     4 C6   C9   H8   H8A
CONECT      O8     2 C31  C32
CONECT      C9     4 C8   C10  C11  H9
CONECT      O9     2 C33  HO9
CONECT      C10    4 C9   H10 H10A H10B
CONECT      O10    2 C35 HO10
CONECT      C11    4 O2   C9   C20  H11
CONECT      O11    2 C30  C36
CONECT      C12    4 O2   O4   C13  H12
CONECT      C13    4 O3   C12  C14  H13
CONECT      C14    4 N    C13  C17  H14
CONECT      C15    4 N    H15 H15A H15B
CONECT      C16    4 N    H16 H16A H16B
CONECT      C17    4 C14  C18  H17 H17A
CONECT      C18    4 O4   C17  C19  H18
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C11  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    3 C20  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 O5   O6   C23
CONECT      C25    4 O6   C26  C28  H25
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    4 C26  H27 H27A H27B
CONECT      C28    4 C1   C25  C29  H28
CONECT      C29    4 O7   C28  H29 H29A
CONECT      C30    4 O7   O11  C31  H30
CONECT      C31    4 O8   C30  C33  H31
CONECT      C32    4 O8   H32 H32A H32B
CONECT      C33    4 O9   C31  C35  H33
CONECT      C35    4 O10  C33  C36  H35
CONECT      C36    4 O11  C35  C37  H36
CONECT      C37    4 C36  H37 H37A H37B
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      HO9    1 O9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT     HO10    1 O10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT     H29A    1 C29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT     H32B    1 C32
CONECT      H33    1 C33
CONECT      H35    1 C35
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT     H37B    1 C37
END   
HET    ZM3            107
HETNAM     ZM3 MYCINAMICIN III
FORMUL      ZM3    C36 H59 N1 O11

RESIDUE   ZMA     40
CONECT      C1     3 C2   C7   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O4   C5
CONECT      O4     2 C3   HO4
CONECT      C5     3 C3   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C1   C6   C8
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     4 C8   N10  H9   H9A
CONECT      N10    3 C9   C11 HN10
CONECT      C11    3 N10  N12  N13
CONECT      N12    2 C11  C18
CONECT      N13    2 C11  C14
CONECT      C14    3 N13  N15  N16
CONECT      N15    3 C14 HN15 HN1A
CONECT      N16    3 C14  N17  C18
CONECT      N17    2 N16  C20
CONECT      C18    3 N12  N16  N19
CONECT      N19    2 C18  C20
CONECT      C20    3 N17  N19  C21
CONECT      C21    3 C20  C22  O25
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  C24  H23
CONECT      C24    3 C23  O25  H24
CONECT      O25    2 C21  C24
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HO4    1 O4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT     HN10    1 N10
CONECT     HN15    1 N15
CONECT     HN1A    1 N15
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H24    1 C24
END   
HET    ZMA             40
HETNAM     ZMA 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5
HETNAM   2 ZMA ]triazin-5-yl)amino]ethyl}phenol
FORMUL      ZMA    C16 H15 N7 O2

RESIDUE   ZMG     30
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   F13
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 C1   C5   H6
CONECT      N7     3 C5   C8   HN7
CONECT      C8     3 N7   S9   N12
CONECT      S9     2 C8   C10
CONECT      C10    4 S9   C11  C15  H10
CONECT      C11    3 C10  N12  O14
CONECT      N12    2 C8   C11
CONECT      F13    1 C4
CONECT      O14    1 C11
CONECT      C15    4 C10  C16  C17  H15
CONECT      C16    4 C15 H116 H216 H316
CONECT      C17    4 C15 H117 H217 H317
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      HN7    1 N7
CONECT      H10    1 C10
CONECT      H15    1 C15
CONECT     H116    1 C16
CONECT     H216    1 C16
CONECT     H316    1 C16
CONECT     H117    1 C17
CONECT     H217    1 C17
CONECT     H317    1 C17
END   
HET    ZMG             30
HETSYN     ZMG (R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-on
HETSYN   2 ZMG e
HETNAM     ZMG (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-th
HETNAM   2 ZMG iazol-4(5H)-one
FORMUL      ZMG    C12 H13 F1 N2 O1 S1

RESIDUE   ZMK     68
CONECT      OAE    1 CBB
CONECT      CBB    3 OAE  OAX  CAR
CONECT      OAX    2 CBB  CAA
CONECT      CAA    4 OAX  H1   H2   H3
CONECT      CAR    4 CBB  CAM  H4   H5
CONECT      CAM    4 CAR  CAL  H6   H7
CONECT      CAL    4 CAM  CAN  H8   H9
CONECT      CAN    4 CAL  CAT  H10  H11
CONECT      CAT    4 CAN  CBC  H12  H13
CONECT      CBC    3 CAT  OAF  SAZ
CONECT      OAF    1 CBC
CONECT      SAZ    2 CBC  CAQ
CONECT      CAQ    4 SAZ  CAO  H14  H15
CONECT      CAO    4 CAQ  NAV  H16  H17
CONECT      NAV    3 CAO  CBA  H18
CONECT      CBA    3 NAV  OAD  CAS
CONECT      OAD    1 CBA
CONECT      CAS    4 CBA  CAP  H19  H20
CONECT      CAP    4 CAS  NAW  H21  H22
CONECT      NAW    3 CAP  CBD  H23
CONECT      CBD    3 NAW  OAG  CBE
CONECT      OAG    1 CBD
CONECT      CBE    4 CBD  OAI  CBF  H24
CONECT      OAI    2 CBE  H25
CONECT      CBF    4 CBE  CAC  CAB  CAU
CONECT      CAC    4 CBF  H26  H27  H28
CONECT      CAB    4 CBF  H29  H30  H31
CONECT      CAU    4 CBF  OAY  H32  H33
CONECT      OAY    2 CAU  PBG
CONECT      PBG    4 OAY  OAJ  OAK  OAH
CONECT      OAJ    1 PBG
CONECT      OAK    2 PBG  H34
CONECT      OAH    2 PBG  H35
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 CAR
CONECT      H5     1 CAR
CONECT      H6     1 CAM
CONECT      H7     1 CAM
CONECT      H8     1 CAL
CONECT      H9     1 CAL
CONECT      H10    1 CAN
CONECT      H11    1 CAN
CONECT      H12    1 CAT
CONECT      H13    1 CAT
CONECT      H14    1 CAQ
CONECT      H15    1 CAQ
CONECT      H16    1 CAO
CONECT      H17    1 CAO
CONECT      H18    1 NAV
CONECT      H19    1 CAS
CONECT      H20    1 CAS
CONECT      H21    1 CAP
CONECT      H22    1 CAP
CONECT      H23    1 NAW
CONECT      H24    1 CBE
CONECT      H25    1 OAI
CONECT      H26    1 CAC
CONECT      H27    1 CAC
CONECT      H28    1 CAC
CONECT      H29    1 CAB
CONECT      H30    1 CAB
CONECT      H31    1 CAB
CONECT      H32    1 CAU
CONECT      H33    1 CAU
xxCONECT      H34    1 OAK
xxCONECT      H35    1 OAH
END   
HET    ZMK             68
HETNAM     ZMK methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosph
HETNAM   2 ZMK onooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-ox
HETNAM   3 ZMK oheptanoate
FORMUL      ZMK    C19 H35 N2 O10 P1 S1

RESIDUE   ZMO     93
CONECT      O23    1 P24
CONECT      P24    3 O23  O26  O27
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C31  C30  C32
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15 H16A H16B  C17
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      C17    4 C16  C18  H50  H51
CONECT      C18    4 C17  H52  H53  H54
CONECT      H50    1 C17
CONECT      H51    1 C17
CONECT      H52    1 C18
CONECT      H53    1 C18
CONECT      H54    1 C18
END   
HET    ZMO             93
HETNAM     ZMO {[(3S)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(9Z)-octadec-9
HETNAM   2 ZMO -enoylsulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobut
HETNAM   3 ZMO yl]oxy}(oxo)phosphoniumolate
FORMUL      ZMO    C29 H53 N2 O7 P1 S1

RESIDUE   ZMP     83
CONECT      O7     1 P1
CONECT      P1     3 O7   O6   O5
CONECT      O6     1 P1
CONECT      O5     2 P1   C21
CONECT      C21    4 O5   C18  H21 H21A
CONECT      C18    4 C21  C19  C20  C17
CONECT      C19    4 C18  H19 H19A H19B
CONECT      C20    4 C18  H20 H20A H20B
CONECT      C17    4 C18  O4   C16  H17
CONECT      O4     2 C17  HO4
CONECT      C16    3 C17  O3   N2
CONECT      O3     1 C16
CONECT      N2     3 C16  C15  HN2
CONECT      C15    4 N2   C14  H15 H15A
CONECT      C14    4 C15  C13  H14 H14A
CONECT      C13    3 C14  O2   N1
CONECT      O2     1 C13
CONECT      N1     3 C13  C12  HN1
CONECT      C12    4 N1   C11  H12 H12A
CONECT      C11    4 C12  S1   H11 H11A
CONECT      S1     2 C11  C10
CONECT      C10    3 S1   O1   C9
CONECT      O1     1 C10
CONECT      C9     4 C10  C8   H9   H9A
CONECT      C8     4 C9   C7   H8   H8A
CONECT      C7     4 C8   C6   H7   H7A
CONECT      C6     4 C7   C5   H6   H6A
CONECT      C5     4 C6   C4   H5   H5A
CONECT      C4     4 C5   C3   H4   H4A
CONECT      C3     4 C4   C2   H3   H3A
CONECT      C2     4 C3   C1   H2   H2A
CONECT      C1     4 C2   C22  H1   H1A
CONECT      C22    4 C1   C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 C24  H25 H25A H25B
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT     H19B    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT     H20B    1 C20
CONECT      H17    1 C17
CONECT      HO4    1 O4
CONECT      HN2    1 N2
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      HN1    1 N1
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     H25B    1 C25
END   
HET    ZMP             83
HETNAM     ZMP ({(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(te
HETNAM   2 ZMP tradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl}oxy)
HETNAM   3 ZMP (oxo)phosphoniumolate
FORMUL      ZMP    C25 H47 N2 O7 P1 S1

RESIDUE   ZMQ     87
CONECT      O23    1 P24
CONECT      P24    3 O23  O26  O27
CONECT      O26    1 P24
CONECT      O27    2 P24  C28
CONECT      C28    4 O27  C29  H28 H28A
CONECT      C29    4 C28  C31  C30  C32
CONECT      C31    4 C29  H31 H31A H31B
CONECT      C30    4 C29  H30 H30A H30B
CONECT      C32    4 C29  O33  C34  H32
CONECT      O33    2 C32 HO33
CONECT      C34    3 C32  O35  N36
CONECT      O35    1 C34
CONECT      N36    3 C34  C37 HN36
CONECT      C37    4 N36  C38  H37 H37A
CONECT      C38    4 C37  C39  H38 H38A
CONECT      C39    3 C38  O40  N41
CONECT      O40    1 C39
CONECT      N41    3 C39  C42 HN41
CONECT      C42    4 N41  C43  H42 H42A
CONECT      C43    4 C42  S1   H43 H43A
CONECT      S1     2 C43  C1
CONECT      C1     3 S1   O1   C2
CONECT      O1     1 C1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      C3     4 C2   C4   H3   H3A
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     4 C4   C6   H5   H5A
CONECT      C6     4 C5   C7   H6   H6A
CONECT      C7     4 C6   C8   H7   H7A
CONECT      C8     4 C7   C9   H8   H8A
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  H14 H14A
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  H16 H16A H16B
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT     H31B    1 C31
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT     H30B    1 C30
CONECT      H32    1 C32
CONECT     HO33    1 O33
CONECT     HN36    1 N36
CONECT      H37    1 C37
CONECT     H37A    1 C37
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     HN41    1 N41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT      H43    1 C43
CONECT     H43A    1 C43
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H6     1 C6
CONECT      H6A    1 C6
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
END   
HET    ZMQ             87
HETNAM     ZMQ {[(3S)-4-{[3-({2-[(9Z)-hexadec-9-enoylsulfanyl]ethyl}am
HETNAM   2 ZMQ ino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobut
HETNAM   3 ZMQ yl]oxy}(oxo)phosphoniumolate
FORMUL      ZMQ    C27 H49 N2 O7 P1 S1

RESIDUE   ZMR     43
CONECT      C1     3 O1A  O1B  C2
CONECT      O1A    2 C1   HO1
CONECT      O1B    1 C1
CONECT      C2     3 C1   C3   O6
CONECT      C3     3 C2   C4   H3
CONECT      C4     4 C3   C5   NE   H4
CONECT      C5     4 C4   N5   C6   H5
CONECT      N5     3 C5   C10  HN5
CONECT      C10    3 N5   O10  C11
CONECT      O10    1 C10
CONECT      C11    4 C10 H111 H112 H113
CONECT      C6     4 C5   O6   C7   H6
CONECT      O6     2 C2   C6
CONECT      C7     4 C6   O7   C8   H7
CONECT      O7     2 C7   HO7
CONECT      C8     4 C7   O8   C9   H8
CONECT      O8     2 C8   HO8
CONECT      C9     4 C8   O9   H91  H92
CONECT      O9     2 C9   HO9
CONECT      NE     2 C4   CZ
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    3 CZ  HN11 HN12
CONECT      NH2    3 CZ  HN21 HN22
CONECT      HO1    1 O1A
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      HN5    1 N5
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      HO7    1 O7
CONECT      H8     1 C8
CONECT      HO8    1 O8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      HO9    1 O9
CONECT     HN11    1 NH1
CONECT     HN12    1 NH1
CONECT     HN21    1 NH2
CONECT     HN22    1 NH2
END   
HET    ZMR             43
HETSYN     ZMR MODIFIED SIALIC ACID
HETNAM     ZMR ZANAMIVIR
FORMUL      ZMR    C12 H20 N4 O7

RESIDUE    ZN      1
END   
HET    ZN               1
HETNAM     ZN  ZINC ION
FORMUL      ZN     Zn1 2+

RESIDUE   ZN2      1
END   
HET    ZN2              1
HETNAM     ZN2 ZINC ION ON 3-FOLD CRYSTAL AXIS
FORMUL      ZN2    Zn1 2+

RESIDUE   ZN3      4
CONECT      ZN     1 O1
CONECT      O1     3 ZN  HO11 HO12
CONECT     HO11    1 O1
CONECT     HO12    1 O1
END   
HET    ZN3              4
HETNAM     ZN3 ZINC ION, 1 WATER COORDINATED
FORMUL      ZN3    H2 O1 Zn1 2+

RESIDUE   ZN4     40
CONECT      S02    4 N11  O01  O19  C03
CONECT      N11    3 S02  C12  H11
CONECT      O01    1 S02
CONECT      C05    3 C04  C06  H05
CONECT      N14    3 C13  C17  C15
CONECT      O19    1 S02
CONECT      C04    3 C05  C03  C10
CONECT      CL8    1 C07
CONECT      C03    4 S02  C04 H031 H032
CONECT      C18    4 C17 H181 H182 H183
CONECT      C10    3 C04  C09  H10
CONECT      C09    3 C10  C07  H09
CONECT      C07    3 CL8  C09  C06
CONECT      C06    3 C05  C07  H06
CONECT      C12    4 N11  C13 H121 H122
CONECT      C13    4 N14  C12 H131 H132
CONECT      C17    4 N14  C18 H171 H172
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT     H031    1 C03
CONECT     H032    1 C03
CONECT      H11    1 N11
CONECT      H05    1 C05
CONECT      H10    1 C10
CONECT      H06    1 C06
CONECT      H09    1 C09
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H183    1 C18
END   
HET    ZN4             40
HETNAM     ZN4 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulf
HETNAM   2 ZN4 onamide
FORMUL      ZN4    C13 H21 Cl1 N2 O2 S1

RESIDUE   ZNB     71
CONECT      N53    2 N52  H1
CONECT      N52    2 N53  N51
CONECT      N51    2 N52  C5
CONECT      C5     4 N51  C4   H2   H3
CONECT      C4     4 C5   O4   C2   H4
CONECT      O4     2 C4   C1
CONECT      C2     4 C4   O2   C3   H5
CONECT      O2     2 C2   H6
CONECT      C3     4 C2   O3   C1   H7
CONECT      O3     2 C3   H8
CONECT      C1     4 O4   C3   N9A  H9
CONECT      N9A    3 C1   C4A  C8A
CONECT      C4A    3 N9A  N3A  C5A
CONECT      N3A    2 C4A  C2A
CONECT      C2A    3 N3A  N1A  H10
CONECT      N1A    2 C2A  C6A
CONECT      C6A    3 N1A  N6A  C5A
CONECT      N6A    3 C6A  H11  H12
CONECT      C5A    3 C4A  C6A  N7A
CONECT      N7A    2 C5A  C8A
CONECT      C8A    3 N9A  N7A  S81
CONECT      S81    2 C8A  C82
CONECT      C82    4 S81  C83  H13  H14
CONECT      C83    3 C82  O83  N5'
CONECT      O83    1 C83
CONECT      N5'    3 C83  C5'  H15
CONECT      C5'    4 N5'  C4'  H16  H17
CONECT      C4'    4 C5'  O4'  C3'  H18
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H19
CONECT      O3'    2 C3'  H20
CONECT      C2'    4 C3'  O2'  C1'  H21
CONECT      O2'    2 C2'  H22
CONECT      C1'    4 O4'  C2'  N9N  H23
CONECT      N9N    3 C1'  C8N  C4N
CONECT      C8N    3 N9N  BR8  N7N
CONECT      BR8    1 C8N
CONECT      N7N    2 C8N  C5N
CONECT      C5N    3 N7N  C4N  C6N
CONECT      C4N    3 N9N  C5N  N3N
CONECT      N3N    2 C4N  C2N
CONECT      C2N    3 N3N  N1N  H24
CONECT      N1N    2 C2N  C6N
CONECT      C6N    3 C5N  N1N  N6N
CONECT      N6N    3 C6N  H25  H26
CONECT      H1     1 N53
CONECT      H2     1 C5
CONECT      H3     1 C5
CONECT      H4     1 C4
CONECT      H5     1 C2
CONECT      H6     1 O2
CONECT      H7     1 C3
CONECT      H8     1 O3
CONECT      H9     1 C1
CONECT      H10    1 C2A
CONECT      H11    1 N6A
CONECT      H12    1 N6A
CONECT      H13    1 C82
CONECT      H14    1 C82
CONECT      H15    1 N5'
CONECT      H16    1 C5'
CONECT      H17    1 C5'
CONECT      H18    1 C4'
CONECT      H19    1 C3'
CONECT      H20    1 O3'
CONECT      H21    1 C2'
CONECT      H22    1 O2'
CONECT      H23    1 C1'
CONECT      H24    1 C2N
CONECT      H25    1 N6N
CONECT      H26    1 N6N
END   
HET    ZNB             71
HETNAM     ZNB 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-az
HETNAM   2 ZNB anylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pu
HETNAM   3 ZNB rin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-broma
HETNAM   4 ZNB nyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]eth
HETNAM   5 ZNB anamide
FORMUL      ZNB    C22 H26 Br1 N14 O7 S1 1+

RESIDUE   ZNE     74
CONECT      C1     4 O1   C2   C10  H1
CONECT      N1     2 C26  C27
CONECT      O1     2 C1   HO1
CONECT      S1     2 C26  C31
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  C20  H17
CONECT      C18    4 C13  H18 H18A H18B
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C17  C21  C22  H20
CONECT      C21    4 C20  H21 H21A H21B
CONECT      C22    4 C20  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 O3   C24  C26  H25
CONECT      C26    3 N1   S1   C25
CONECT      C27    3 N1   C31  H27
CONECT      C31    3 S1   C27  H31
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     H21B    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H25    1 C25
CONECT      H27    1 C27
CONECT      H31    1 C31
END   
HET    ZNE             74
HETNAM     ZNE (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,5S)-5-hydroxy
HETNAM   2 ZNE -1-methyl-5-(1,3-thiazol-2-yl)pentyl]-7a-methyloctahydr
HETNAM   3 ZNE o-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexa
HETNAM   4 ZNE ne-1,3-diol
FORMUL      ZNE    C28 H41 N1 O3 S1

RESIDUE   ZNH     75
CONECT      ZN     4 NA   NB   NC   ND
CONECT      CHA    3 C1A  C4D  HHA
CONECT      CHB    3 C4A  C1B  HHB
CONECT      CHC    3 C4B  C1C  HHC
CONECT      CHD    3 C4C  C1D  HHD
CONECT      NA     3 ZN   C1A  C4A
CONECT      C1A    3 CHA  NA   C2A
CONECT      C2A    3 C1A  C3A  CAA
CONECT      C3A    3 C2A  C4A  CMA
CONECT      C4A    3 CHB  NA   C3A
CONECT      CMA    4 C3A HMA1 HMA2 HMA3
CONECT      CAA    4 C2A  CBA HAA1 HAA2
CONECT      CBA    4 CAA  CGA HBA1 HBA2
CONECT      CGA    3 CBA  O1A  O2A
CONECT      O1A    1 CGA
CONECT      O2A    2 CGA  H2A
CONECT      NB     3 ZN   C1B  C4B
CONECT      C1B    3 CHB  NB   C2B
CONECT      C2B    3 C1B  C3B  CMB
CONECT      C3B    3 C2B  C4B  CAB
CONECT      C4B    3 CHC  NB   C3B
CONECT      CMB    4 C2B HMB1 HMB2 HMB3
CONECT      CAB    3 C3B  CBB  HAB
CONECT      CBB    3 CAB HBB1 HBB2
CONECT      NC     3 ZN   C1C  C4C
CONECT      C1C    3 CHC  NC   C2C
CONECT      C2C    3 C1C  C3C  CMC
CONECT      C3C    3 C2C  C4C  CAC
CONECT      C4C    3 CHD  NC   C3C
CONECT      CMC    4 C2C HMC1 HMC2 HMC3
CONECT      CAC    3 C3C  CBC  HAC
CONECT      CBC    3 CAC HBC1 HBC2
CONECT      ND     3 ZN   C1D  C4D
CONECT      C1D    3 CHD  ND   C2D
CONECT      C2D    3 C1D  C3D  CMD
CONECT      C3D    3 C2D  C4D  CAD
CONECT      C4D    3 CHA  ND   C3D
CONECT      CMD    4 C2D HMD1 HMD2 HMD3
CONECT      CAD    4 C3D  CBD HAD1 HAD2
CONECT      CBD    4 CAD  CGD HBD1 HBD2
CONECT      CGD    3 CBD  O1D  O2D
CONECT      O1D    1 CGD
CONECT      O2D    2 CGD  H2D
CONECT      HHA    1 CHA
CONECT      HHB    1 CHB
CONECT      HHC    1 CHC
CONECT      HHD    1 CHD
CONECT     HMA1    1 CMA
CONECT     HMA2    1 CMA
CONECT     HMA3    1 CMA
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT      H2A    1 O2A
CONECT     HMB1    1 CMB
CONECT     HMB2    1 CMB
CONECT     HMB3    1 CMB
CONECT      HAB    1 CAB
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HMC1    1 CMC
CONECT     HMC2    1 CMC
CONECT     HMC3    1 CMC
CONECT      HAC    1 CAC
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HMD1    1 CMD
CONECT     HMD2    1 CMD
CONECT     HMD3    1 CMD
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT      H2D    1 O2D
END   
HET    ZNH             75
HETNAM     ZNH PROTOPORPHYRIN IX CONTAINING ZN
FORMUL      ZNH    C34 H32 N4 O4 Zn1

RESIDUE   ZNO      7
CONECT      ZN     2 O1   O2
CONECT      O1     3 ZN  HO11 HO12
CONECT      O2     3 ZN  HO13 HO14
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO13    1 O2
CONECT     HO14    1 O2
END   
HET    ZNO              7
HETNAM     ZNO ZINC ION, 2 WATERS COORDINATED
FORMUL      ZNO    H4 O2 Zn1 2+

RESIDUE   ZNP     27
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAG    3 CAF  CAH  HAG
CONECT      CAH    3 CAG  CAI  HAH
CONECT      CAI    3 CAH  CAJ  HAI
CONECT      CAJ    3 CAI  CAE  HAJ
CONECT      CAE    3 CAF  CAJ  CAD
CONECT      CAD    4 CAE  CAB  HAD HADA
CONECT      CAB    4 CAD  CAA  CAC  HAB
CONECT      CAA    4 CAB  NAK  HAA HAAA
CONECT      NAK    3 CAA  OAN  OAM
CONECT      OAN    1 NAK
CONECT      OAM    1 NAK
CONECT      CAC    3 CAB  OAO  NAL
CONECT      OAO    1 CAC
CONECT      NAL    3 CAC HNAL HNAA
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT      HAB    1 CAB
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HNAL    1 NAL
CONECT     HNAA    1 NAL
END   
HET    ZNP             27
HETNAM     ZNP (2R)-2-benzyl-3-nitropropanamide
FORMUL      ZNP    C10 H12 N2 O3

RESIDUE   ZO0     39
CONECT      F13    1 C11
CONECT      C11    4 F13  F14  F12  C2
CONECT      F14    1 C11
CONECT      F12    1 C11
CONECT      C2     3 C11  N1   N3
CONECT      N1     2 C2   C6
CONECT      C6     3 N1   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C5   H10
CONECT      C5     3 C6   C10  C4
CONECT      C4     3 C5   N3   N15
CONECT      N3     2 C2   C4
CONECT      N15    3 C4   C16  C21
CONECT      C16    4 N15  C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  N19 H181 H182
CONECT      N19    3 C18  C22  C20
CONECT      C22    4 N19 H221 H222 H223
CONECT      C20    4 N19  C21 H201 H202
CONECT      C21    4 N15  C20 H211 H212
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H201    1 C20
CONECT     H202    1 C20
END   
HET    ZO0             39
HETNAM     ZO0 4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINA
HETNAM   2 ZO0 ZOLINE
FORMUL      ZO0    C15 H17 F3 N4

RESIDUE   ZO3     10
CONECT      ZN     3 O1   O2   O3
CONECT      O1     3 ZN  HO11 HO12
CONECT      O2     3 ZN  HO21 HO22
CONECT      O3     3 ZN  HO31 HO32
CONECT     HO11    1 O1
CONECT     HO12    1 O1
CONECT     HO21    1 O2
CONECT     HO22    1 O2
CONECT     HO31    1 O3
CONECT     HO32    1 O3
END   
HET    ZO3             10
HETNAM     ZO3 ZINC ION, 3 WATERS COORDINATED
FORMUL      ZO3    H6 O3 Zn1 2+

RESIDUE   ZO6     19
CONECT      C9     3 C8   C6   H9
CONECT      C8     3 C9   S    H8
CONECT      S      2 C8   C7
CONECT      C7     3 S    C    C6
CONECT      C      3 C7   C4   C1
CONECT      C6     3 C9   C7   N1
CONECT      N1     2 C6   C5
CONECT      C5     3 N1   C4   H5
CONECT      C4     3 C    C5   C3
CONECT      C3     3 C4   C2   H3
CONECT      C2     3 C3   N    H2
CONECT      N      2 C2   C1
CONECT      C1     3 C    N    H1
CONECT      H9     1 C9
CONECT      H8     1 C8
CONECT      H1     1 C1
CONECT      H5     1 C5
CONECT      H3     1 C3
CONECT      H2     1 C2
END   
HET    ZO6             19
HETNAM     ZO6 thieno[3,2-c][2,6]naphthyridine
FORMUL      ZO6    C10 H6 N2 S1

RESIDUE   ZO8     19
CONECT      CAO    3 CAN  CAL  CAM
CONECT      CAN    3 CAO  CAH  CAK
CONECT      CAH    3 CAN  N    HAH
CONECT      CAF    3 CAL  N    HAF
CONECT      CAL    3 CAO  CAF  HAL
CONECT      CAC    3 CAG  SAK  HAC
CONECT      CAG    3 CAC  CAM  HAG
CONECT      CAM    3 CAO  CAG  CAJ
CONECT      CAJ    3 CAM  NAC  SAK
CONECT      NAC    2 CAJ  CAK
CONECT      SAK    2 CAC  CAJ
CONECT      CAK    3 CAN  NAC  HAK
CONECT      N      2 CAH  CAF
CONECT      HAL    1 CAL
CONECT      HAH    1 CAH
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAC    1 CAC
CONECT      HAG    1 CAG
END   
HET    ZO8             19
HETNAM     ZO8 thieno[2,3-c][2,7]naphthyridine
FORMUL      ZO8    C10 H6 N2 S1

RESIDUE   ZO9     32
CONECT      C      3 C1   C5   H
CONECT      N      2 C4   C6
CONECT      O      2 N2   N3
CONECT      C1     3 C    C2   H1
CONECT      N1     3 C3   C6   C7
CONECT      C2     3 C1   C3   H2
CONECT      N2     2 O    C11
CONECT      C3     3 N1   C2   C4
CONECT      N3     2 O    C12
CONECT      C4     3 N    C3   C5
CONECT      N4     3 C12  HN4 HN4A
CONECT      C5     3 C    C4   H5
CONECT      C6     3 N    N1   C11
CONECT      C7     4 N1   C8   H7   H7A
CONECT      C8     4 C7   C9   C10  H8
CONECT      C9     4 C8   C10  H9   H9A
CONECT      C10    4 C8   C9   H10 H10A
CONECT      C11    3 N2   C6   C12
CONECT      C12    3 N3   N4   C11
CONECT      H      1 C
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      HN4    1 N4
CONECT     HN4A    1 N4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
END   
HET    ZO9             32
HETNAM     ZO9 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-ox
HETNAM   2 ZO9 adiazol-3-amine
FORMUL      ZO9    C13 H13 N5 O1

RESIDUE   ZOL     26
CONECT      O17    2 P14  H17
CONECT      P14    4 O17  O16  O15  C8
CONECT      O16    2 P14  H1
CONECT      O15    1 P14
CONECT      C8     4 P14  P9   O13  C7
CONECT      P9     4 C8   O10  O11  O12
CONECT      O10    2 P9   H10
CONECT      O11    2 P9   H11
CONECT      O12    1 P9
CONECT      O13    2 C8   H13
CONECT      C7     4 C8   N15  H71  H72
CONECT      N15    3 C7   C16  C19
CONECT      C16    3 N15  N17  H16
CONECT      N17    2 C16  C18
CONECT      C18    3 N17  C19  H18
CONECT      C19    3 N15  C18  H19
xxCONECT      H17    1 O17
CONECT      H1     1 O16
xxCONECT      H10    1 O10
xxCONECT      H11    1 O11
CONECT      H13    1 O13
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H16    1 C16
CONECT      H18    1 C18
CONECT      H19    1 C19
END   
HET    ZOL             26
HETSYN     ZOL (1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
HETNAM     ZOL ZOLEDRONIC ACID
FORMUL      ZOL    C5 H10 N2 O7 P2

RESIDUE   ZOM     34
CONECT      CL     1 C4B
CONECT      N1     3 C2   C5   C9
CONECT      C2     3 N1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C10
CONECT      C5     3 N1   C4   C6
CONECT      C6     3 C5   O6   C1B
CONECT      O6     1 C6
CONECT      C7     4 C2   C8   H7   H7A
CONECT      C8     3 C7   OH   OXT
CONECT      C9     4 N1   H9   H9A  H9B
CONECT      OH     1 C8
CONECT      C10    4 C4   H10 H10A H10B
CONECT      C1B    3 C6   C2B  C6B
CONECT      C2B    3 C1B  C3B  H2B
CONECT      C3B    3 C2B  C4B  H3B
CONECT      C4B    3 CL   C3B  C5B
CONECT      C5B    3 C4B  C6B  H5B
CONECT      C6B    3 C1B  C5B  H6B
CONECT      OXT    2 C8  HOXT
CONECT      H3     1 C3
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT     H10B    1 C10
CONECT      H2B    1 C2B
CONECT      H3B    1 C3B
CONECT      H5B    1 C5B
CONECT      H6B    1 C6B
CONECT     HOXT    1 OXT
END   
HET    ZOM             34
HETSYN     ZOM Zomepirac
HETNAM     ZOM [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic
HETNAM   2 ZOM  acid
FORMUL      ZOM    C15 H14 Cl1 N1 O3

RESIDUE   ZON     22
CONECT      NAA    3 SAN HNAA HNAB
CONECT      OAB    1 SAN
CONECT      OAC    1 SAN
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAE    3 CAD  CAG  HAE
CONECT      CAF    3 CAD  CAL  HAF
CONECT      CAG    3 CAE  CAM  HAG
CONECT      CAH    4 CAK  SAN  HAH HAHA
CONECT      NAI    2 OAJ  CAK
CONECT      OAJ    2 NAI  CAL
CONECT      CAK    3 CAH  NAI  CAM
CONECT      CAL    3 CAF  OAJ  CAM
CONECT      CAM    3 CAG  CAK  CAL
CONECT      SAN    4 NAA  OAB  OAC  CAH
CONECT     HNAA    1 NAA
CONECT     HNAB    1 NAA
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
END   
HET    ZON             22
HETSYN     ZON Zonisamide
HETNAM     ZON 1-(1,2-benzoxazol-3-yl)methanesulfonamide
FORMUL      ZON    C8 H8 N2 O3 S1

RESIDUE   ZOO     50
CONECT      C1     4 N1   H1   H1A  H1B
CONECT      F1     1 C11
CONECT      N1     3 C1   C2   C4
CONECT      O1     1 C2
CONECT      C2     3 N1   O1   C3
CONECT      F2     1 C11
CONECT      N2     2 C3   C4
CONECT      O2     2 C8   C11
CONECT      C3     4 C2   N2   C5   C12
CONECT      F3     1 C22
CONECT      N3     3 C4   HN3 HN3A
CONECT      C4     3 N1   N2   N3
CONECT      F4     1 C15
CONECT      C5     3 C3   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 O2   C7   C9
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C5   C9   H10
CONECT      C11    4 F1   F2   O2   H11
CONECT      C12    3 C3   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 F4   C14  C16
CONECT      C16    3 C15  C17  C18
CONECT      C17    3 C12  C16  H17
CONECT      C18    2 C16  C19
CONECT      C19    2 C18  C20
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 F3   C21  H22 H22A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      HN3    1 N3
CONECT     HN3A    1 N3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
END   
HET    ZOO             50
HETNAM     ZOO (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-
HETNAM   2 ZOO 3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-
HETNAM   3 ZOO 4H-imidazol-4-one
FORMUL      ZOO    C22 H19 F4 N3 O2

RESIDUE   ZOP     71
CONECT      CAJ    4 CAL  NAI HAJ1 HAJ2
CONECT      CAL    4 CAJ  CAW HAL1 HAL2
CONECT      CAW    4 CAL  CAV HAW1 HAW2
CONECT      CAV    4 CAW  CAK HAV1 HAV2
CONECT      CAK    4 CAV  NAI HAK1 HAK2
CONECT      NAI    3 CAJ  CAK  CAH
CONECT      CAH    4 NAI  CAG HAH1 HAH2
CONECT      CAG    3 CAH  CAS  CAF
CONECT      CAS    3 CAG  CAR  HAS
CONECT      CAR    3 CAS  CAQ  HAR
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAQ  HAE
CONECT      CAQ    3 CAR  CAE  NAP
CONECT      NAP    3 CAQ  CAO  HAP
CONECT      CAO    3 NAP  CAN  CBD
CONECT      CAN    3 CAO  CAM  CAD
CONECT      CAM    3 CAN  CAC  HAM
CONECT      CAC    3 CAM  CAA  HAC
CONECT      CAA    3 CAC  CAB  HAA
CONECT      CAB    3 CAA  CAD  HAB
CONECT      CAD    3 CAN  CAB  HAD
CONECT      CBD    3 CAO  CBC  CBJ
CONECT      CBC    3 CBD  CBB  CBH
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBD  OBK  NBI
CONECT      OBK    1 CBJ
CONECT      NBI    3 CBJ  CBH  HBI
CONECT      CBH    3 CBC  NBI  CBG
CONECT      CBG    3 CBH  CBF  HBG
CONECT      CBF    3 CBG  CBA  C21
CONECT      CBA    3 CBB  CBF  HBA
CONECT      OBE    1 C21
CONECT      CAX    4 CAT HAX1 HAX2 HAX3
CONECT      CAT    4 CAX  N25 HAT1 HAT2
CONECT      C21    3 CBF  OBE  N25
CONECT      N25    3 CAT  C21  C29
CONECT      C29    4 N25 H291 H292 H293
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAW1    1 CAW
CONECT     HAW2    1 CAW
CONECT     HAV1    1 CAV
CONECT     HAV2    1 CAV
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAS    1 CAS
CONECT      HAF    1 CAF
CONECT      HAR    1 CAR
CONECT      HAE    1 CAE
CONECT      HAM    1 CAM
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT      HAA    1 CAA
CONECT      HAB    1 CAB
CONECT      HBB    1 CBB
CONECT      HBA    1 CBA
CONECT      HBI    1 NBI
CONECT      HBG    1 CBG
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAX3    1 CAX
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H293    1 C29
CONECT      HAP    1 NAP
END   
HET    ZOP             71
HETNAM     ZOP (3Z)-N-ETHYL-N-METHYL-2-OXO-3-(PHENYL{[4-(PIPERIDIN-1-Y
HETNAM   2 ZOP LMETHYL)PHENYL]AMINO}METHYLIDENE)-2,3-DIHYDRO-1H-INDOLE
HETNAM   3 ZOP -6-CARBOXAMIDE
FORMUL      ZOP    C31 H34 N4 O2

RESIDUE   ZP4     81
CONECT      O5'    2 C5'  PA
CONECT      N3'    2 N3A  C3'
CONECT      N3A    2 N3'  N3B
CONECT      N3B    1 N3A
CONECT      N1     3 C6   C2   C1'
CONECT      C6     3 N1   C5   H6
CONECT      C2     3 N1   O2   N3
CONECT      O2     1 C2
CONECT      N3     3 C2   C4   HN3
CONECT      C4     3 N3   O4   C5
CONECT      O4     1 C4
CONECT      C5     3 C6   C4   C5A
CONECT      C5A    4 C5   H5A H5AA H5AB
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C1'    4 N1   C2'  O4'  H1'
CONECT      C3'    4 N3'  C2'  C4'  H3'
CONECT      PA     4 O5'  O1A  O2A  O3A
CONECT      O1A    2 PA  HO1A
CONECT      O2A    1 PA
CONECT      O3A    2 PA   PB
CONECT      PB     4 O3A  O1B  O2B  O3B
CONECT      O1B    2 PB  HO1B
CONECT      O2B    1 PB
CONECT      O3B    2 PB   PG
CONECT      PG     4 O3B  O1G  O2G  O3G
CONECT      O1G    1 PG
CONECT      O2G    2 PG  HO2G
CONECT      O3G    2 PG   PD
CONECT      PD     4 O3G  O1D  O2D  O51
CONECT      O1D    2 PD  HO1D
CONECT      O2D    1 PD
CONECT      O51    2 PD   C51
CONECT      C51    4 O51  C41  H51 H51A
CONECT      C41    4 C51  O41  C31  H41
CONECT      O41    2 C41  C11
CONECT      C11    4 O41  C21  N9R  H11
CONECT      C21    4 C11  O21  C31  H21
CONECT      O21    2 C21 HO21
CONECT      C31    4 C41  C21  O31  H31
CONECT      O31    2 C31 HO31
CONECT      N9R    3 C11  C8R  C4R
CONECT      C8R    3 N9R  N7R  H8R
CONECT      N7R    2 C8R  C5R
CONECT      C5R    3 N7R  C6R  C4R
CONECT      C6R    3 C5R  N6R  N1R
CONECT      N6R    3 C6R HN6R HN6A
CONECT      N1R    2 C6R  C2R
CONECT      C2R    3 N1R  N3R  H2R
CONECT      N3R    2 C2R  C4R
CONECT      C4R    3 N9R  C5R  N3R
CONECT      H6     1 C6
CONECT      HN3    1 N3
CONECT      H5A    1 C5A
CONECT     H5AA    1 C5A
CONECT     H5AB    1 C5A
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H1'    1 C1'
CONECT      H3'    1 C3'
xxCONECT     HO1A    1 O1A
xxCONECT     HO1B    1 O1B
xxCONECT     HO2G    1 O2G
xxCONECT     HO1D    1 O1D
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H41    1 C41
CONECT      H11    1 C11
CONECT      H21    1 C21
CONECT     HO21    1 O21
CONECT      H31    1 C31
CONECT     HO31    1 O31
CONECT      H8R    1 C8R
CONECT     HN6R    1 N6R
CONECT     HN6A    1 N6R
CONECT      H2R    1 C2R
END   
HET    ZP4             81
HETNAM     ZP4 [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-o
HETNAM   2 ZP4 xolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosp
HETNAM   3 ZP4 horyl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-
HETNAM   4 ZP4 methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydr
HETNAM   5 ZP4 ogen phosphate
FORMUL      ZP4    C20 H28 N10 O19 P4

RESIDUE   ZPC     44
CONECT      C01    4 N02  H01 H01A H01B
CONECT      N02    3 C01  C03  C07
CONECT      C03    4 N02  C04  H03 H03A
CONECT      C04    4 C03  N05  H04 H04A
CONECT      N05    3 C04  C06  C08
CONECT      C06    4 N05  C07  H06 H06A
CONECT      C07    4 N02  C06  H07 H07A
CONECT      C08    3 N05  O09  O10
CONECT      O09    1 C08
CONECT      O10    2 C08  C11
CONECT      C11    4 O10  N12  C20  H11
CONECT      N12    3 C11  C13  C21
CONECT      C13    3 N12  O14  C15
CONECT      O14    1 C13
CONECT      C15    3 C13  N16  C20
CONECT      N16    2 C15  C17
CONECT      C17    3 N16  C18  H17
CONECT      C18    3 C17  N19  H18
CONECT      N19    2 C18  C20
CONECT      C20    3 C11  C15  N19
CONECT      C21    3 N12  N22  C27
CONECT      N22    2 C21  C23
CONECT      C23    3 N22  C24  H23
CONECT      C24    3 C23  CL   C26
CONECT      CL     1 C24
CONECT      C26    3 C24  C27  H26
CONECT      C27    3 C21  C26  H27
CONECT      H01    1 C01
CONECT     H01A    1 C01
CONECT     H01B    1 C01
CONECT      H03    1 C03
CONECT     H03A    1 C03
CONECT      H04    1 C04
CONECT     H04A    1 C04
CONECT      H06    1 C06
CONECT     H06A    1 C06
CONECT      H07    1 C07
CONECT     H07A    1 C07
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT      H27    1 C27
END   
HET    ZPC             44
HETSYN     ZPC R-ZOPICLONE
HETNAM     ZPC (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrr
HETNAM   2 ZPC olo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate
FORMUL      ZPC    C17 H17 Cl1 N6 O3

RESIDUE   ZPE    117
CONECT      N      3 C5   HN   HNA
CONECT      P      4 O1P  O2P  O3P  O4P
CONECT      C'     3 O'   O2   C1'
CONECT      O'     1 C'
CONECT      C1     4 C2   O3P  H1   H1A
CONECT      C2     4 C1   O2   C3   H2
CONECT      O2     2 C'   C2
CONECT      C3     4 C2   O3   H3   H3A
CONECT      O3     2 C3   CB
CONECT      C4     4 C5   O4P  H4   H4A
CONECT      C5     4 N    C4   H5   H5A
CONECT      CB     3 O3   OB   C1B
CONECT      OB     1 CB
CONECT      C1'    4 C'   C2'  H1' H1'A
CONECT      C1B    4 CB   C2B  H1B H1BA
CONECT      O1P    2 P   HO1P
CONECT      C2'    4 C1'  C3'  H2' H2'A
CONECT      C2B    4 C1B  C3B  H2B H2BA
CONECT      O2P    1 P
CONECT      C3'    4 C2'  C4'  H3' H3'A
CONECT      C3B    4 C2B  C4B  H3B H3BA
CONECT      O3P    2 P    C1
CONECT      C4'    3 C3'  C5'  H4'
CONECT      C4B    4 C3B  C5B  H4B H4BA
CONECT      O4P    2 P    C4
CONECT      C5'    3 C4'  C6'  H5'
CONECT      C5B    4 C4B  C6B  H5B H5BA
CONECT      C6'    4 C5'  C7'  H6' H6'A
CONECT      C6B    4 C5B  C7B  H6B H6BA
CONECT      C7'    4 C6'  C8'  H7' H7'A
CONECT      C7B    4 C6B  C8B  H7B H7BA
CONECT      C8'    4 C7'  C9'  H8' H8'A
CONECT      C8B    4 C7B  C9B  H8B H8BA
CONECT      C9'    4 C8'  CA'  H9' H9'A
CONECT      C9B    4 C8B  CAA  H9B H9BA
CONECT      CA'    4 C9'  CB'  HA' HA'A
CONECT      CAA    3 C9B  CBA  HAA
CONECT      CB'    4 CA'  CC'  HB' HB'A
CONECT      CBA    3 CAA  CCA  HBA
CONECT      CC'    4 CB'  CD'  HC' HC'A
CONECT      CCA    4 CBA  CDA  HCA HCAA
CONECT      CD'    4 CC'  HD' HD'A HD'B
CONECT      CDA    4 CCA  CEA  HDA HDAA
CONECT      CEA    4 CDA  CFA  HEA HEAA
CONECT      CFA    4 CEA  CGA  HFA HFAA
CONECT      CGA    4 CFA  CHA  HGA HGAA
CONECT      CHA    4 CGA  HHA HHAA HHAB
CONECT      HN     1 N
CONECT      HNA    1 N
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
CONECT      H1'    1 C1'
CONECT     H1'A    1 C1'
CONECT      H1B    1 C1B
CONECT     H1BA    1 C1B
xxCONECT     HO1P    1 O1P
CONECT      H2'    1 C2'
CONECT     H2'A    1 C2'
CONECT      H2B    1 C2B
CONECT     H2BA    1 C2B
CONECT      H3'    1 C3'
CONECT     H3'A    1 C3'
CONECT      H3B    1 C3B
CONECT     H3BA    1 C3B
CONECT      H4'    1 C4'
CONECT      H4B    1 C4B
CONECT     H4BA    1 C4B
CONECT      H5'    1 C5'
CONECT      H5B    1 C5B
CONECT     H5BA    1 C5B
CONECT      H6'    1 C6'
CONECT     H6'A    1 C6'
CONECT      H6B    1 C6B
CONECT     H6BA    1 C6B
CONECT      H7'    1 C7'
CONECT     H7'A    1 C7'
CONECT      H7B    1 C7B
CONECT     H7BA    1 C7B
CONECT      H8'    1 C8'
CONECT     H8'A    1 C8'
CONECT      H8B    1 C8B
CONECT     H8BA    1 C8B
CONECT      H9'    1 C9'
CONECT     H9'A    1 C9'
CONECT      H9B    1 C9B
CONECT     H9BA    1 C9B
CONECT      HA'    1 CA'
CONECT     HA'A    1 CA'
CONECT      HAA    1 CAA
CONECT      HB'    1 CB'
CONECT     HB'A    1 CB'
CONECT      HBA    1 CBA
CONECT      HC'    1 CC'
CONECT     HC'A    1 CC'
CONECT      HCA    1 CCA
CONECT     HCAA    1 CCA
CONECT      HD'    1 CD'
CONECT     HD'A    1 CD'
CONECT     HD'B    1 CD'
CONECT      HDA    1 CDA
CONECT     HDAA    1 CDA
CONECT      HEA    1 CEA
CONECT     HEAA    1 CEA
CONECT      HFA    1 CFA
CONECT     HFAA    1 CFA
CONECT      HGA    1 CGA
CONECT     HGAA    1 CGA
CONECT      HHA    1 CHA
CONECT     HHAA    1 CHA
CONECT     HHAB    1 CHA
END   
HET    ZPE            117
HETNAM     ZPE (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-
HETNAM   2 ZPE (tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate
FORMUL      ZPE    C37 H70 N1 O8 P1

RESIDUE   ZPG     73
CONECT      O29    2 C27 HO29
CONECT      C27    4 O29  C28  C24  H27
CONECT      C28    4 C27 H281 H282 H283
CONECT      C24    4 C27  O23 H241 H242
CONECT      O23    2 C24  C22
CONECT      C22    4 O23  C26  C21  H22
CONECT      C26    4 C22 H261 H262 H263
CONECT      C21    4 C22  O20 H211 H212
CONECT      O20    2 C21  C20
CONECT      C20    4 O20  C25  C18  H20
CONECT      C25    4 C20 H251 H252 H253
CONECT      C18    4 C20  O17 H181 H182
CONECT      O17    2 C18  C15
CONECT      C15    4 O17  C16  C14  H15
CONECT      C16    4 C15 H161 H162 H163
CONECT      C14    4 C15  O13 H141 H142
CONECT      O13    2 C14  C11
CONECT      C11    4 O13  C12  C10  H11
CONECT      C12    4 C11 H121 H122 H123
CONECT      C10    4 C11  O9  H101 H102
CONECT      O9     2 C10  C7
CONECT      C7     4 O9   C8   C6   H7
CONECT      C8     4 C7   H81  H82  H83
CONECT      C6     4 C7   O5   H61  H62
CONECT      O5     2 C6   C4
CONECT      C4     4 O5   C2   H41  H42
CONECT      C2     4 C4   C3   O1   H2
CONECT      C3     4 C2   H31  H32  H33
CONECT      O1     2 C2   HO1
CONECT     HO29    1 O29
CONECT      H27    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H283    1 C28
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H22    1 C22
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT      H20    1 C20
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H15    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT      H11    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H7     1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H83    1 C8
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H2     1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT      H33    1 C3
CONECT      HO1    1 O1
END   
HET    ZPG             73
HETNAM     ZPG (2S,5R,8R,11S,14S,17S,21R)-5,8,11,14,17-PENTAMETHYL-4,7
HETNAM   2 ZPG ,10,13,16,19-HEXAOXADOCOSANE-2,21-DIOL
FORMUL      ZPG    C21 H44 O8

RESIDUE   ZPH     46
CONECT      C1     4 C2   N    P1   H1
CONECT      C2     4 C1   C3   H    H3
CONECT      C3     4 C2   C4   C5   H4
CONECT      C4     4 C3   H5   H6   H7
CONECT      C5     4 C3   H8   H9   H10
CONECT      N      3 C1   H11  H2
CONECT      P1     4 C1   O1   O2   O3
CONECT      O1     1 P1
CONECT      O2     2 P1   H12
CONECT      C6     4 C7   C14  O3   H13
CONECT      C7     4 C6   C8   H14  H15
CONECT      C8     3 C7   C9   C10
CONECT      C9     3 C8   C11  H16
CONECT      C10    3 C8   C12  H17
CONECT      C11    3 C9   C13  H18
CONECT      C12    3 C10  C13  H19
CONECT      C13    3 C11  C12  H20
CONECT      C14    3 C6   O4   O5
CONECT      C15    4 O4   H21  H22  H23
CONECT      O3     2 P1   C6
CONECT      O4     2 C14  C15
CONECT      O5     1 C14
CONECT      H1     1 C1
CONECT      H      1 C2
CONECT      H3     1 C2
CONECT      H4     1 C3
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      H7     1 C4
CONECT      H8     1 C5
CONECT      H9     1 C5
CONECT      H10    1 C5
CONECT      H11    1 N
xxCONECT      H12    1 O2
CONECT      H13    1 C6
CONECT      H14    1 C7
CONECT      H15    1 C7
CONECT      H16    1 C9
CONECT      H17    1 C10
CONECT      H18    1 C11
CONECT      H19    1 C12
CONECT      H20    1 C13
CONECT      H21    1 C15
CONECT      H22    1 C15
CONECT      H23    1 C15
CONECT      H2     1 N
END   
HET    ZPH             46
HETSYN     ZPH LP(0)PHEOMe
HETNAM     ZPH methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydrox
HETNAM   2 ZPH y)phosphoryl]oxy}-3-phenylpropanoate
FORMUL      ZPH    C15 H24 N1 O5 P1

RESIDUE   ZPN     75
CONECT      C1     3 O1   C2   O19
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   H21
CONECT      C3     3 C2   C4   H31
CONECT      C4     3 C3   C5   H41
CONECT      C5     3 C4   C21  C6
CONECT      C21    4 C5  H211 H212 H213
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     3 C6   O7   C8
CONECT      O7     1 C7
CONECT      C8     4 C7   C9   H81  H82
CONECT      C9     4 C8   C10  H91  H92
CONECT      C10    4 C9   C11 H102 H162
CONECT      C11    4 C10  C12  O11 H141
CONECT      C12    4 C11  C13 H151 H142
CONECT      C13    3 C12  C22  C14
CONECT      C22    3 C13 H223 H222
CONECT      C14    4 C13  C15 H121 H122
CONECT      C15    4 C14  O11  C16 H111
CONECT      O11    2 C11  C15
CONECT      C16    3 C15  C17 H101
CONECT      C17    3 C16  C23  C18
CONECT      C23    4 C17 H231 H232 H233
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  O19  C20 H191
CONECT      O19    2 C1   C19
CONECT      C20    4 C19  O20  N20 H201
CONECT      O20    2 C20 H202
CONECT      N20    3 C20  C1' H203
CONECT      C1'    3 N20  O1'  C2'
CONECT      O1'    1 C1'
CONECT      C2'    3 C1'  C3' H2'1
CONECT      C3'    3 C2'  C4' H3'1
CONECT      C4'    3 C3'  C5' H4'1
CONECT      C5'    3 C4'  C6'  H6
CONECT      C6'    4 C5'  H7   H8   H9
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H41    1 C4
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H102    1 C10
CONECT     H162    1 C10
CONECT     H141    1 C11
CONECT     H151    1 C12
CONECT     H142    1 C12
CONECT     H223    1 C22
CONECT     H222    1 C22
CONECT     H121    1 C14
CONECT     H122    1 C14
CONECT     H111    1 C15
CONECT     H101    1 C16
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H201    1 C20
CONECT     H202    1 O20
CONECT     H203    1 N20
CONECT     H2'1    1 C2'
CONECT     H3'1    1 C3'
CONECT     H4'1    1 C4'
CONECT      H6     1 C5'
CONECT      H7     1 C6'
CONECT      H8     1 C6'
CONECT      H9     1 C6'
END   
HET    ZPN             75
HETSYN     ZPN (-)-ZAMPANOLIDE (Bound form)
HETNAM     ZPN (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-
HETNAM   2 ZPN methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicos
HETNAM   3 ZPN a-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide
FORMUL      ZPN    C29 H39 N1 O6

RESIDUE   ZPQ     99
CONECT      C11    3 C12  C13  H11
CONECT      C12    3 C11  N11  C14
CONECT      N11    2 C12  N12
CONECT      N12    3 N11  C13  C15
CONECT      C13    3 C11  N12  C17
CONECT      C14    4 C12 H141 H142 H143
CONECT      C15    4 N12  O11 H151 H152
CONECT      O11    2 C15  C16
CONECT      C16    3 O11  O12  N2
CONECT      C17    4 C13 H171 H172 H173
CONECT      O12    1 C16
CONECT      N2     3 C16  C21  HN2
CONECT      C21    4 N2   C22  C25  H21
CONECT      C22    4 C21  S2  H221 H222
CONECT      S2     4 C22  O22  O23  C23
CONECT      O22    1 S2
CONECT      O23    1 S2
CONECT      C23    4 S2  H231 H232 H233
CONECT      C25    3 C21  O2   N3
CONECT      O2     1 C25
CONECT      N3     3 C25  C31  HN3
CONECT      C31    4 N3   C32  C33  H31
CONECT      C32    4 C31  C37  O31  H32
CONECT      C33    4 C31  C34 H331 H332
CONECT      C34    4 C33  C35  C36  H34
CONECT      C35    4 C34 H351 H352 H353
CONECT      C36    4 C34 H361 H362 H363
CONECT      C37    4 C32  C38 H371 H372
CONECT      C38    4 C37  C39  C30  H38
CONECT      C39    4 C38 H391 H392 H393
CONECT      C30    3 C38  O32  N4
CONECT      O31    2 C32 HO31
CONECT      O32    1 C30
CONECT      N4     3 C30  C41  HN4
CONECT      C41    4 N4   C42  C45  H41
CONECT      C42    4 C41  C43  C44  H42
CONECT      C43    4 C42 H431 H432 H433
CONECT      C44    4 C42 H441 H442 H443
CONECT      C45    3 C41  O4   N5
CONECT      O4     1 C45
CONECT      N5     3 C45  C51  HN5
CONECT      C51    4 N5   C52 H511 H512
CONECT      C52    4 C51  C53  C54  H52
CONECT      C53    4 C52 H531 H532 H533
CONECT      C54    4 C52 H541 H542 H543
CONECT      H11    1 C11
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      HN2    1 N2
CONECT      H21    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      HN3    1 N3
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      H34    1 C34
CONECT     H351    1 C35
CONECT     H352    1 C35
CONECT     H353    1 C35
CONECT     H361    1 C36
CONECT     H362    1 C36
CONECT     H363    1 C36
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H38    1 C38
CONECT     H391    1 C39
CONECT     H392    1 C39
CONECT     H393    1 C39
CONECT     HO31    1 O31
CONECT      HN4    1 N4
CONECT      H41    1 C41
CONECT      H42    1 C42
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H433    1 C43
CONECT     H441    1 C44
CONECT     H442    1 C44
CONECT     H443    1 C44
CONECT      HN5    1 N5
CONECT     H511    1 C51
CONECT     H512    1 C51
CONECT      H52    1 C52
CONECT     H531    1 C53
CONECT     H532    1 C53
CONECT     H533    1 C53
CONECT     H541    1 C54
CONECT     H542    1 C54
CONECT     H543    1 C54
END   
HET    ZPQ             99
HETNAM     ZPQ N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)
HETNAM   2 ZPQ METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-
HETNAM   3 ZPQ HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
FORMUL      ZPQ    C30 H54 N6 O8 S1

RESIDUE   ZPR     46
CONECT      C20    3 C21  C19 H201
CONECT      C21    3 C20  C22 H211
CONECT      C22    3 C21  C23 H221
CONECT      C23    3 C22  C24 H231
CONECT      C24    3 C23  C19 H241
CONECT      C19    3 C20  C24  C18
CONECT      C18    4 C19  O17 H181 H182
CONECT      O17    2 C18  C15
CONECT      C15    3 O17  O16  N14
CONECT      O16    1 C15
CONECT      N14    3 C15  C10  C13
CONECT      C10    4 N14  C8   C11 H101
CONECT      C8     3 C10  O9   N7
CONECT      O9     1 C8
CONECT      C11    4 C10  C12 H111 H112
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 N14  C12 H131 H132
CONECT      C4     4 C5   C3   H41  H42
CONECT      C5     4 C4   C6   H51  H52
CONECT      C1     3 O2   C3   H11
CONECT      O2     1 C1
CONECT      N7     3 C8   C6   C3
CONECT      C6     4 C5   N7   H61  H62
CONECT      C3     4 C4   C1   N7   H31
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H221    1 C22
CONECT     H231    1 C23
CONECT     H241    1 C24
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H101    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H51    1 C5
CONECT      H52    1 C5
CONECT      H11    1 C1
CONECT      H61    1 C6
CONECT      H62    1 C6
CONECT      H31    1 C3
END   
HET    ZPR             46
HETSYN     ZPR Z-PRO-PROLINAL
HETNAM     ZPR N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL
FORMUL      ZPR    C18 H22 N2 O4

RESIDUE   ZPX     77
CONECT      CAA    4 CBL  HAA HAAA HAAB
CONECT      CAB    4 NBO  HAB HABA HABB
CONECT      CAC    4 SBQ  HAC HACA HACB
CONECT      OAD    1 CBD
CONECT      OAE    1 CBE
CONECT      OAF    1 SBQ
CONECT      OAG    1 SBQ
CONECT      OAH    2 CBM HOAH
CONECT      FAI    1 CBF
CONECT      CAJ    3 CAK  CAL  HAJ
CONECT      CAK    3 CAJ  CAO  HAK
CONECT      CAL    3 CAJ  CAP  HAL
CONECT      CAM    3 CAN  CAU  HAM
CONECT      CAN    3 CAM  NBA  HAN
CONECT      CAO    3 CAK  CBG  HAO
CONECT      CAP    3 CAL  CBG  HAP
CONECT      CAQ    3 CAS  CBF  HAQ
CONECT      CAR    3 CAT  CBF  HAR
CONECT      CAS    3 CAQ  CBJ  HAS
CONECT      CAT    3 CAR  CBJ  HAT
CONECT      CAU    3 CAM  NBP  HAU
CONECT      CAV    3 CBH  CBI  HAV
CONECT      CAW    3 CBH  CBK  HAW
CONECT      CAX    3 CBI  CBK  HAX
CONECT      CAY    4 CBG  CBN  HAY HAYA
CONECT      CAZ    4 CBM  NBP  HAZ HAZA
CONECT      NBA    2 CAN  NBP
CONECT      NBB    3 CBD  CBL HNBB
CONECT      NBC    3 CBE  CBN HNBC
CONECT      CBD    3 OAD  NBB  CBH
CONECT      CBE    3 OAE  NBC  CBI
CONECT      CBF    3 FAI  CAQ  CAR
CONECT      CBG    3 CAO  CAP  CAY
CONECT      CBH    3 CAV  CAW  CBD
CONECT      CBI    3 CAV  CAX  CBE
CONECT      CBJ    3 CAS  CAT  CBL
CONECT      CBK    3 CAW  CAX  NBO
CONECT      CBL    4 CAA  NBB  CBJ  HBL
CONECT      CBM    4 OAH  CAZ  CBN  HBM
CONECT      CBN    4 CAY  NBC  CBM  HBN
CONECT      NBO    3 CAB  CBK  SBQ
CONECT      NBP    3 CAU  CAZ  NBA
CONECT      SBQ    4 CAC  OAF  OAG  NBO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAH    1 OAH
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT     HNBB    1 NBB
CONECT     HNBC    1 NBC
CONECT      HBL    1 CBL
CONECT      HBM    1 CBM
CONECT      HBN    1 CBN
END   
HET    ZPX             77
HETNAM     ZPX N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-
HETNAM   2 ZPX 1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methy
HETNAM   3 ZPX lsulfonyl)amino]benzene-1,3-dicarboxamide
FORMUL      ZPX    C31 H34 F1 N5 O5 S1

RESIDUE   ZPY     86
CONECT      CAA    4 CAZ  HAA HAAA HAAB
CONECT      CAB    4 CBQ  HAB HABA HABB
CONECT      CAC    4 NBT  HAC HACA HACB
CONECT      CAD    4 SBV  HAD HADA HADB
CONECT      OAE    1 CBG
CONECT      OAF    1 CBH
CONECT      OAG    1 CBI
CONECT      OAH    1 SBV
CONECT      OAI    1 SBV
CONECT      OAJ    2 CBR HOAJ
CONECT      FAK    1 CBJ
CONECT      CAL    3 CAM  CAN  HAL
CONECT      CAM    3 CAL  CAO  HAM
CONECT      CAN    3 CAL  CAP  HAN
CONECT      CAO    3 CAM  CBK  HAO
CONECT      CAP    3 CAN  CBK  HAP
CONECT      CAQ    3 CAS  CBJ  HAQ
CONECT      CAR    3 CAT  CBJ  HAR
CONECT      CAS    3 CAQ  CBO  HAS
CONECT      CAT    3 CAR  CBO  HAT
CONECT      CAU    3 NBC  CBL  HAU
CONECT      CAV    3 CBM  CBN  HAV
CONECT      CAW    3 CBM  CBP  HAW
CONECT      CAX    3 CBN  CBP  HAX
CONECT      CAY    3 CBL  NBU  HAY
CONECT      CAZ    4 CAA  OBF  HAZ HAZA
CONECT      CBA    4 CBK  CBS  HBA HBAA
CONECT      CBB    4 CBR  NBU  HBB HBBA
CONECT      NBC    2 CAU  NBU
CONECT      NBD    3 CBG  CBQ HNBD
CONECT      NBE    3 CBH  CBS HNBE
CONECT      OBF    2 CAZ  CBI
CONECT      CBG    3 OAE  NBD  CBM
CONECT      CBH    3 OAF  NBE  CBN
CONECT      CBI    3 OAG  OBF  CBL
CONECT      CBJ    3 FAK  CAQ  CAR
CONECT      CBK    3 CAO  CAP  CBA
CONECT      CBL    3 CAU  CAY  CBI
CONECT      CBM    3 CAV  CAW  CBG
CONECT      CBN    3 CAV  CAX  CBH
CONECT      CBO    3 CAS  CAT  CBQ
CONECT      CBP    3 CAW  CAX  NBT
CONECT      CBQ    4 CAB  NBD  CBO  HBQ
CONECT      CBR    4 OAJ  CBB  CBS  HBR
CONECT      CBS    4 CBA  NBE  CBR  HBS
CONECT      NBT    3 CAC  CBP  SBV
CONECT      NBU    3 CAY  CBB  NBC
CONECT      SBV    4 CAD  OAH  OAI  NBT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAJ    1 OAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAS    1 CAS
CONECT      HAT    1 CAT
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT      HAX    1 CAX
CONECT      HAY    1 CAY
CONECT      HAZ    1 CAZ
CONECT     HAZA    1 CAZ
CONECT      HBA    1 CBA
CONECT     HBAA    1 CBA
CONECT      HBB    1 CBB
CONECT     HBBA    1 CBB
CONECT     HNBD    1 NBD
CONECT     HNBE    1 NBE
CONECT      HBQ    1 CBQ
CONECT      HBR    1 CBR
CONECT      HBS    1 CBS
END   
HET    ZPY             86
HETNAM     ZPY ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]c
HETNAM   2 ZPY arbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]
HETNAM   3 ZPY -2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate
FORMUL      ZPY    C34 H38 F1 N5 O7 S1

RESIDUE   ZPZ     83
CONECT      CAS    3 CAQ  CBK  H1
CONECT      CAQ    3 CAS  CBG  H2
CONECT      CBG    3 CAQ  FAK  CAR
CONECT      FAK    1 CBG
CONECT      CAR    3 CBG  CAT  H3
CONECT      CAT    3 CAR  CBK  H4
CONECT      CBK    3 CAS  CAT  CBO
CONECT      CBO    4 CBK  CAB  NBC  H5
CONECT      CAB    4 CBO  H6   H7   H8
CONECT      NBC    3 CBO  CBE  H9
CONECT      CBE    3 NBC  OAE  CBI
CONECT      OAE    1 CBE
CONECT      CBI    3 CBE  CAU  CAV
CONECT      CAU    3 CBI  CBJ  H10
CONECT      CAV    3 CBI  CBL  H11
CONECT      CBL    3 CAV  NBR  CAW
CONECT      NBR    3 CBL  CAC  SBT
CONECT      CAC    4 NBR  H12  H13  H14
CONECT      SBT    4 NBR  CAD  OAH  OAG
CONECT      CAD    4 SBT  H15  H16  H17
CONECT      OAH    1 SBT
CONECT      OAG    1 SBT
CONECT      CAW    3 CBL  CBJ  H18
CONECT      CBJ    3 CAU  CAW  CBF
CONECT      CBF    3 CBJ  OAF  NBD
CONECT      OAF    1 CBF
CONECT      NBD    3 CBF  CBQ  H19
CONECT      CBQ    4 NBD  CAY  CBP  H20
CONECT      CAY    4 CBQ  CBH  H21  H22
CONECT      CBH    3 CAY  CAO  CAP
CONECT      CAO    3 CBH  CAM  H23
CONECT      CAM    3 CAO  CAL  H24
CONECT      CAL    3 CAM  CAN  H25
CONECT      CAN    3 CAL  CAP  H26
CONECT      CAP    3 CBH  CAN  H27
CONECT      CBP    4 CBQ  OAJ  CAZ  H28
CONECT      OAJ    2 CBP  H29
CONECT      CAZ    4 CBP  NBS  H30  H31
CONECT      NBS    3 CAZ  CAX  NBB
CONECT      CAX    3 NBS  CBM  H32
CONECT      NBB    2 NBS  NBA
CONECT      NBA    2 NBB  CBM
CONECT      CBM    3 CAX  NBA  CBN
CONECT      CBN    4 CBM  CAA  OAI  H33
CONECT      CAA    4 CBN  H34  H35  H36
CONECT      OAI    2 CBN  H37
CONECT      H1     1 CAS
CONECT      H2     1 CAQ
CONECT      H3     1 CAR
CONECT      H4     1 CAT
CONECT      H5     1 CBO
CONECT      H6     1 CAB
CONECT      H7     1 CAB
CONECT      H8     1 CAB
CONECT      H9     1 NBC
CONECT      H10    1 CAU
CONECT      H11    1 CAV
CONECT      H12    1 CAC
CONECT      H13    1 CAC
CONECT      H14    1 CAC
CONECT      H15    1 CAD
CONECT      H16    1 CAD
CONECT      H17    1 CAD
CONECT      H18    1 CAW
CONECT      H19    1 NBD
CONECT      H20    1 CBQ
CONECT      H21    1 CAY
CONECT      H22    1 CAY
CONECT      H23    1 CAO
CONECT      H24    1 CAM
CONECT      H25    1 CAL
CONECT      H26    1 CAN
CONECT      H27    1 CAP
CONECT      H28    1 CBP
CONECT      H29    1 OAJ
CONECT      H30    1 CAZ
CONECT      H31    1 CAZ
CONECT      H32    1 CAX
CONECT      H33    1 CBN
CONECT      H34    1 CAA
CONECT      H35    1 CAA
CONECT      H36    1 CAA
CONECT      H37    1 OAI
END   
HET    ZPZ             83
HETNAM     ZPZ N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-
HETNAM   2 ZPZ 4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phe
HETNAM   3 ZPZ nylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1
HETNAM   4 ZPZ ,3-dicarboxamide
FORMUL      ZPZ    C32 H37 F1 N6 O6 S1

RESIDUE   ZRA     56
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      CA1    4 CB1  C    N1   HA1
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     4 CB1  CD   HG1  HG2
CONECT      CD     4 CG   NE   HD1  HD2
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     4 NE   NH1  NH2  HZ
CONECT      NH1    3 CZ  HH11 HH12
CONECT      NH2    3 CZ  HH21 HH22
CONECT      C      3 CA1  O    N2
CONECT      N1     3 C1   CA1  HN1
CONECT      O      1 C
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   CT   CB2  HA2
CONECT      CT     3 CA2  OT   CM
CONECT      OT     1 CT
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      CM     4 CT   F1   HM1  HM2
CONECT      F1     1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HG1    1 CG
CONECT      HG2    1 CG
CONECT      HD1    1 CD
CONECT      HD2    1 CD
CONECT      HE     1 NE
CONECT      HZ     1 CZ
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
CONECT     HH21    1 NH2
CONECT     HH22    1 NH2
CONECT      HN1    1 N1
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    ZRA             56
HETSYN     ZRA benzyl [(2S)-5-[(diaminomethyl)amino]-1-{[(2S)-4-fluoro
HETSYN   2 ZRA -3-oxobutan-2-yl]amino}-1-oxopentan-2-yl]carbamate
HETNAM     ZRA BENZOYL-ARGININE-ALANINE-FLUORO-METHYL KETONE
FORMUL      ZRA    C18 H28 F1 N5 O4

RESIDUE   ZRC     21
CONECT      OP1    2 ZR1  P
CONECT      O1A    1 ZR1
CONECT      O1B    1 ZR1
CONECT      OP2    2 ZR2  P
CONECT      O2A    1 ZR2
CONECT      O2B    1 ZR2
CONECT      OB2    1 ZR2
CONECT      OP3    2 ZR3  P
CONECT      O3A    1 ZR3
CONECT      O3B    1 ZR3
CONECT      O12    2 ZR1  ZR2
CONECT      O23    2 ZR2  ZR3
CONECT      O31    2 ZR1  ZR3
CONECT      O00    3 ZR1  ZR2  ZR3
CONECT      P      4 OP1  OP2  OP3  OP4
CONECT      OP4    1 P
CONECT      OB1    1 ZR1
CONECT      OB3    1 ZR3
END   
HET    ZRC             21
HETNAM     ZRC OXO ZIRCONIUM(IV) CLUSTER
FORMUL      ZRC    O17 P1 Zr3 8-

RESIDUE   ZRG     42
CONECT      CAC    4 CAP H1AC H2AC H3AC
CONECT      CAP    3 CAC  OAE  N
CONECT      OAE    1 CAP
CONECT      N      3 CAP  CA   HN
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NAL
CONECT      O      1 C
CONECT      NAL    3 C    CAB HNAL
CONECT      CAB    4 NAL H1AB H2AB H3AB
CONECT      CB     4 CA   CG   H1B  H2B
CONECT      CG     4 CB   CD   H1G  H2G
CONECT      CD     4 CG   NE   H1D  H2D
CONECT      NE     3 CD   CZ   HNE
CONECT      CZ     3 NE   NH1  NH2
CONECT      NH1    2 CZ   HH1
CONECT      NH2    3 CZ   CAR HNH2
CONECT      CAR    3 NH2  OAF  NAK
CONECT      OAF    1 CAR
CONECT      NAK    3 CAR  CAA HNAK
CONECT      CAA    4 NAK H1AA H2AA H3AA
CONECT     H1AC    1 CAC
CONECT     H2AC    1 CAC
CONECT     H3AC    1 CAC
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT     HNAL    1 NAL
CONECT     H1AB    1 CAB
CONECT     H2AB    1 CAB
CONECT     H3AB    1 CAB
CONECT      H1B    1 CB
CONECT      H2B    1 CB
CONECT      H1G    1 CG
CONECT      H2G    1 CG
CONECT      H1D    1 CD
CONECT      H2D    1 CD
CONECT      HNE    1 NE
CONECT      HH1    1 NH1
CONECT     HNH2    1 NH2
CONECT     HNAK    1 NAK
CONECT     H1AA    1 CAA
CONECT     H2AA    1 CAA
CONECT     H3AA    1 CAA
END   
HET    ZRG             42
HETNAM     ZRG (2S)-2-acetamido-N-methyl-5-[[N-(methylcarbamoyl)carbam
HETNAM   2 ZRG imidoyl]amino]pentanamide
FORMUL      ZRG    C11 H22 N6 O3

RESIDUE   ZRK     24
CONECT      C1     3 C2   N3   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   O10
CONECT      C4     3 C3   C5   C9
CONECT      C5     3 C4   O8   N3
CONECT      O8     1 C5
CONECT      O10    2 C3   C11
CONECT      C11    3 O10  C12  C9
CONECT      C12    3 C11  C17  C13
CONECT      C17    3 C12  C16  H17
CONECT      C16    3 C17  N15  H16
CONECT      C9     3 C4   C11  H9
CONECT      N15    2 C16  C14
CONECT      C14    3 N15  C13  H14
CONECT      N3     3 C1   C5   H3
CONECT      C13    3 C12  C14  H13
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 N3
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H17    1 C17
CONECT      H14    1 C14
CONECT      H16    1 C16
END   
HET    ZRK             24
HETNAM     ZRK 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE
FORMUL      ZRK    C12 H8 N2 O2

RESIDUE   ZRL     24
CONECT      C3     3 C2   N4   H3
CONECT      C2     3 C3   C11  BR1
CONECT      C11    3 C2   C7   S10
CONECT      C7     3 C11  C5   C8
CONECT      C5     3 C7   O6   N4
CONECT      O6     1 C5
CONECT      C9     3 C12  C8   S10
CONECT      C12    3 C9   C13  C17
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  N15  H14
CONECT      C8     3 C7   C9   H8
CONECT      N15    2 C14  C16
CONECT      C16    3 N15  C17  H16
CONECT      N4     3 C3   C5   H4
CONECT      C17    3 C12  C16  H17
CONECT      S10    2 C11  C9
CONECT      BR1    1 C2
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H8     1 C8
CONECT      H3     1 C3
CONECT      H4     1 N4
END   
HET    ZRL             24
HETNAM     ZRL 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
FORMUL      ZRL    C12 H7 Br1 N2 O1 S1

RESIDUE   ZRM     35
CONECT      C4     3 C3   C5   H4
CONECT      C6     3 C7   C5   H6
CONECT      C3     3 C4   C2   H3
CONECT      C7     3 C6   C2   H7
CONECT      C19    3 C20  C18  H19
CONECT      C23    3 C22  C18  H23
CONECT      C14    3 C13  C15  H14
CONECT      C20    3 C19  N21  H20
CONECT      C22    3 C23  N21  H22
CONECT      C18    3 C19  C23  C15
CONECT      C5     3 C4   C6   C8
CONECT      C13    3 C14  C17  C11
CONECT      C2     3 C3   C7   O1
CONECT      C15    3 C14  C18  S16
CONECT      C17    3 C13  C8   S16
CONECT      C9     3 C8   N10  H9
CONECT      C8     3 C5   C17  C9
CONECT      C11    3 C13  N10  O12
CONECT      N21    2 C20  C22
CONECT      N10    3 C9   C11  H10
CONECT      O12    1 C11
CONECT      O1     2 C2   H1
CONECT      S16    2 C15  C17
CONECT      H4     1 C4
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H23    1 C23
CONECT      H22    1 C22
CONECT      H14    1 C14
CONECT      H1     1 O1
CONECT      H9     1 C9
CONECT      H10    1 N10
END   
HET    ZRM             35
HETNAM     ZRM 7-(4-HYDROXYPHENYL)-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRI
HETNAM   2 ZRM DIN-4-ONE
FORMUL      ZRM    C18 H12 N2 O2 S1

RESIDUE   ZRO     34
CONECT      OAA    1 CAP
CONECT      CAP    3 OAA  OAD  CAS
CONECT      OAD    2 CAP  H1
CONECT      CAS    3 CAP  NAN  CAT
CONECT      NAN    3 CAS  CAU  H12
CONECT      CAU    3 NAN  OAB  NAO
CONECT      OAB    1 CAU
CONECT      NAO    3 CAU  CAV  H2
CONECT      CAV    3 NAO  OAC  CAT
CONECT      OAC    1 CAV
CONECT      CAT    3 CAS  CAV  CAM
CONECT      CAM    4 CAT  CAL  H4   H5
CONECT      CAL    4 CAM  CAQ  H6   H7
CONECT      CAQ    3 CAL  CAH  CAI
CONECT      CAH    3 CAQ  CAJ  H8
CONECT      CAJ    3 CAH  CAR  H9
CONECT      CAR    3 CAJ  CAW  CAK
CONECT      CAW    4 CAR  FAF  FAG  FAE
CONECT      FAF    1 CAW
CONECT      FAG    1 CAW
CONECT      FAE    1 CAW
CONECT      CAK    3 CAR  CAI  H10
CONECT      CAI    3 CAQ  CAK  H11
CONECT      H1     1 OAD
CONECT      H2     1 NAO
CONECT      H4     1 CAM
CONECT      H5     1 CAM
CONECT      H6     1 CAL
CONECT      H7     1 CAL
CONECT      H8     1 CAH
CONECT      H9     1 CAJ
CONECT      H10    1 CAK
CONECT      H11    1 CAI
CONECT      H12    1 NAN
END   
HET    ZRO             34
HETNAM     ZRO 2,6-dioxo-5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,
HETNAM   2 ZRO 6-tetrahydropyrimidine-4-carboxylic acid
FORMUL      ZRO    C14 H11 F3 N2 O4

RESIDUE   ZS0     28
CONECT      C1     3 C2   N5   C9
CONECT      C2     3 C1   N3   N8
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   N5   H4
CONECT      N5     3 C1   C4   H5
CONECT      N6     3 C7   C9   H6
CONECT      C7     3 N6   N8   S11
CONECT      N8     3 C2   C7   C12
CONECT      C9     3 C1   N6   O10
CONECT      O10    1 C9
CONECT      S11    1 C7
CONECT      C12    4 N8   C13 H121 H122
CONECT      C13    3 C12  C14  C18
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  F19
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C13  C17  H18
CONECT      F19    1 C16
CONECT      H5     1 N5
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT      H14    1 C14
CONECT      H18    1 C18
CONECT      H15    1 C15
CONECT      H17    1 C17
END   
HET    ZS0             28
HETNAM     ZS0 3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN
HETNAM   2 ZS0 -6-ONE
FORMUL      ZS0    C12 H9 F1 N4 O1 S1

RESIDUE   ZS4     51
CONECT      CAQ    4 CAR  NAV HAQ1 HAQ2
CONECT      CAR    4 CAQ  OAW HAR1 HAR2
CONECT      OAW    2 CAR  CBB
CONECT      CBB    4 OAW  CBA HBB1 HBB2
CONECT      CBA    4 CBB  NAV HBA1 HBA2
CONECT      NAV    3 CAQ  CBA  CAU
CONECT      CAU    3 NAV  NAP  NAT
CONECT      NAP    2 CAU  CAO
CONECT      NAT    2 CAU  CAS
CONECT      CAS    3 NAT  NAY  NAN
CONECT      NAY    3 CAS  CAZ  CAX
CONECT      CAZ    4 NAY  CAI HAZ1 HAZ2
CONECT      CAI    4 CAZ  OBD HAI1 HAI2
CONECT      OBD    2 CAI  CBC
CONECT      CBC    4 OBD  CAX HBC1 HBC2
CONECT      CAX    4 NAY  CBC HAX1 HAX2
CONECT      NAN    2 CAS  CAO
CONECT      CAO    3 NAP  NAN  NAJ
CONECT      NAJ    3 CAO  CAK  CAD
CONECT      CAK    3 NAJ  CAL  CAF
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  CAH  HAM
CONECT      CAH    3 CAM  CAG  HAH
CONECT      CAG    3 CAH  CAF  HAG
CONECT      CAF    3 CAK  CAG  NAE
CONECT      NAE    2 CAF  CAD
CONECT      CAD    3 NAJ  NAE  CAC
CONECT      CAC    4 CAD  FA   FB   HAC
CONECT      FA     1 CAC
CONECT      FB     1 CAC
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HBB1    1 CBB
CONECT     HBB2    1 CBB
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HAZ1    1 CAZ
CONECT     HAZ2    1 CAZ
CONECT     HAX1    1 CAX
CONECT     HAX2    1 CAX
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAC    1 CAC
END   
HET    ZS4             51
HETNAM     ZS4 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazi
HETNAM   2 ZS4 n-2-yl)-1H-benzimidazole
FORMUL      ZS4    C19 H21 F2 N7 O2

RESIDUE   ZSC     29
CONECT      CAG    4 NCS  HAG HAGA HAGB
CONECT      CAH    4 SCU  HAH HAHA HAHB
CONECT      OAJ    1 CBX
CONECT      OAK    1 CBY
CONECT      OAP    1 SCU
CONECT      OAQ    1 SCU
CONECT      CBH    3 CCF  CCG  HBH
CONECT      CBI    3 CCF  CCI  HBI
CONECT      CBJ    3 CCG  CCI  HBJ
CONECT      O2     2 CBX HNBS
CONECT      O1     2 CBY  H2
CONECT      CBX    3 OAJ  O2   CCF
CONECT      CBY    3 OAK  O1   CCG
CONECT      CCF    3 CBH  CBI  CBX
CONECT      CCG    3 CBH  CBJ  CBY
CONECT      CCI    3 CBI  CBJ  NCS
CONECT      NCS    3 CAG  CCI  SCU
CONECT      SCU    4 CAH  OAP  OAQ  NCS
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT     HAGB    1 CAG
CONECT      HAH    1 CAH
CONECT     HAHA    1 CAH
CONECT     HAHB    1 CAH
CONECT      HBH    1 CBH
CONECT      HBI    1 CBI
CONECT      HBJ    1 CBJ
CONECT     HNBS    1 O2
CONECT      H2     1 O1
END   
HET    ZSC             29
HETNAM     ZSC 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic
HETNAM   2 ZSC  acid
FORMUL      ZSC    C10 H11 N1 O6 S1

RESIDUE   ZSN     16
CONECT      N      3 NA   H2   H
CONECT      C      3 O    NA   OXT
CONECT      O      1 C
CONECT      CB     4 CG   NA  HB1C HB2C
CONECT      CG     3 CB   OD1  ND2
CONECT      OD1    1 CG
CONECT      NA     3 N    C    CB
CONECT      ND2    3 CG  HD21 HD22
CONECT      OXT    2 C    HXT
CONECT      HXT    1 OXT
CONECT      H2     1 N
CONECT      H      1 N
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HD21    1 ND2
CONECT     HD22    1 ND2
END   
HET    ZSN             16
HETSYN     ZSN Aza-asparagine
HETNAM     ZSN 1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid
FORMUL      ZSN    C3 H7 N3 O3

RESIDUE   ZST     41
CONECT      C1     3 O1   C2   N1
CONECT      O1     1 C1
CONECT      C2     3 C1   C3   C5
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   N2   C17
CONECT      C5     3 C2   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   N2   C9
CONECT      N2     2 C4   N1
CONECT      C9     4 N1   C10  H91  H92
CONECT      C10    3 C9   N3   S1
CONECT      C11    3 C12  C13  S1
CONECT      C12    3 C11  C16  N3
CONECT      C13    3 C11  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  C19
CONECT      C16    3 C12  C15  H16
CONECT      N3     2 C10  C12
CONECT      S1     2 C10  C11
CONECT      C17    4 C4   C18 H171 H172
CONECT      C18    3 C17  O2   O3
CONECT      O2     1 C18
CONECT      O3     2 C18  HO3
CONECT      C19    4 C15  F1   F2   F3
CONECT      F1     1 C19
CONECT      F2     1 C19
CONECT      F3     1 C19
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      HO3    1 O3
END   
HET    ZST             41
HETNAM     ZST 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLY
HETNAM   2 ZST L)METHYL)-1-PHTHALAZINE ACETIC ACID
FORMUL      ZST    C19 H12 F3 N3 O3 S1

RESIDUE   ZSV     77
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C8   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C10  C13  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C6   C18  H9
CONECT      C10    3 C7   C18  H10
CONECT      C11    3 C3   C14  C21
CONECT      C12    3 C15  C17  C22
CONECT      C13    3 C6   C7   C27
CONECT      C14    3 C4   C11  C28
CONECT      C15    3 C5   C12  C29
CONECT      C16    3 C8   C17  O41
CONECT      C17    3 C12  C16  O40
CONECT      C18    3 C9   C10  O42
CONECT      C19    3 C20 H191 H192
CONECT      C20    3 C19  C30  H20
CONECT      C21    3 C11  N33  O37
CONECT      C22    3 C12  O35  O38
CONECT      C23    3 C31  O36  O39
CONECT      C24    4 C25  O40 H241 H242
CONECT      C25    4 C24  C32  O41  H25
CONECT      C26    4 O42 H261 H262 H263
CONECT      C27    4 C13  N33 H271 H272
CONECT      C28    4 C14  N34 H281 H282
CONECT      C29    4 C15  N34 H291 H292
CONECT      C30    4 C20  N34 H301 H302
CONECT      C31    4 C23  C32 H311 H312
CONECT      C32    4 C25  C31 H321 H322
CONECT      N33    3 C21  C27  H33
CONECT      N34    4 C28  C29  C30  H34
CONECT      O35    2 C22  H35
CONECT      O36    2 C23  H36
CONECT      O37    1 C21
CONECT      O38    1 C22
CONECT      O39    1 C23
CONECT      O40    2 C17  C24
CONECT      O41    2 C16  C25
CONECT      O42    2 C18  C26
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 C20
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT      H33    1 N33
CONECT      H35    1 O35
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H36    1 O36
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H25    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H34    1 N34
END   
HET    ZSV             77
HETNAM     ZSV (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-
HETNAM   2 ZSV benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcar
HETNAM   3 ZSV bamoyl]phenyl]methyl]-prop-2-enyl-azanium
FORMUL      ZSV    C32 H35 N2 O8 1+

RESIDUE   ZSW     72
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C2   C9   H4
CONECT      C5     3 C6   C10  H5
CONECT      C6     3 C5   C11  H6
CONECT      C7     3 C3   C9   C15
CONECT      C8     3 C10  C12  C16
CONECT      C9     3 C4   C7   C26
CONECT      C10    3 C5   C8   C27
CONECT      C11    3 C6   C12  O40
CONECT      C12    3 C8   C11  O39
CONECT      C13    3 C14 H131 H132
CONECT      C14    3 C13  C28  H14
CONECT      C15    3 C7   N32  O36
CONECT      C16    3 C8   O37  O34
CONECT      C17    3 C29  O35  O38
CONECT      C19    4 C18 H191 H192 H193
CONECT      C18    4 C19  C20 H181 H182
CONECT      C20    4 C18  C22  N32  H20
CONECT      C22    4 C20 H221 H222 H223
CONECT      C23    4 C25  O39 H231 H232
CONECT      C25    4 C23  C31  O40  H25
CONECT      C26    4 C9   N33 H261 H262
CONECT      C27    4 C10  N33 H271 H272
CONECT      C28    4 C14  N33 H281 H282
CONECT      C29    4 C17  C31 H291 H292
CONECT      C31    4 C25  C29 H311 H312
CONECT      N32    3 C15  C20  H32
CONECT      N33    4 C26  C27  C28  H33
CONECT      O37    2 C16  H37
CONECT      O35    1 C17
CONECT      O36    1 C15
CONECT      O34    1 C16
CONECT      O38    2 C17  H38
CONECT      O39    2 C12  C23
CONECT      O40    2 C11  C25
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H14    1 C14
CONECT     H281    1 C28
CONECT     H282    1 C28
CONECT      H32    1 N32
CONECT      H37    1 O37
CONECT     H291    1 C29
CONECT     H292    1 C29
CONECT      H38    1 O38
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT      H20    1 C20
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      H25    1 C25
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT      H33    1 N33
END   
HET    ZSW             72
HETNAM     ZSW (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)
HETNAM   2 ZSW -5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodiox
HETNAM   3 ZSW in-6-yl]methyl]-prop-2-enyl-azanium
FORMUL      ZSW    C28 H35 N2 O7 1+

RESIDUE   ZT0     61
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C4   H2
CONECT      C3     3 C1   C11  H3
CONECT      C4     3 C2   C14  H4
CONECT      C5     3 C8   C15  H5
CONECT      C6     3 C9   C13  H6
CONECT      C7     3 C10  C13  H7
CONECT      C8     3 C5   C16  H8
CONECT      C9     3 C6   C18  H9
CONECT      C10    3 C7   C18  H10
CONECT      C11    3 C3   C14  C19
CONECT      C12    3 C15  C17  C20
CONECT      C13    3 C6   C7   C24
CONECT      C14    3 C4   C11  C25
CONECT      C15    3 C5   C12  C26
CONECT      C16    3 C8   C17  O32
CONECT      C17    3 C12  C16  O33
CONECT      C18    3 C9   C10  O34
CONECT      C19    3 C11  N27  O30
CONECT      C20    3 C12  O29  O31
CONECT      C21    4 O32  O33 H211 H212
CONECT      C22    4 N28 H221 H222 H223
CONECT      C23    4 O34 H231 H232 H233
CONECT      C24    4 C13  N27 H241 H242
CONECT      C25    4 C14  N28 H251 H252
CONECT      C26    4 C15  N28 H261 H262
CONECT      N27    3 C19  C24  H27
CONECT      N28    4 C22  C25  C26  H28
CONECT      O29    2 C20  H29
CONECT      O30    1 C19
CONECT      O31    1 C20
CONECT      O32    2 C16  C21
CONECT      O33    2 C17  C21
CONECT      O34    2 C18  C23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT      H7     1 C7
CONECT      H10    1 C10
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT      H27    1 N27
CONECT      H29    1 O29
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
CONECT      H28    1 N28
END   
HET    ZT0             61
HETNAM     ZT0 (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL
HETNAM   2 ZT0 )CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM
FORMUL      ZT0    C26 H27 N2 O6 1+

RESIDUE   ZT2     35
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C13
CONECT      C8     3 C4   C9   C15
CONECT      C9     3 C8   C12  C16
CONECT      C10    3 C5   C7   C17
CONECT      C11    3 C6   C12  O22
CONECT      C12    3 C9   C11  O23
CONECT      C13    3 C7   C14  C15
CONECT      C14    3 C13  C17  O20
CONECT      C15    3 C8   C13  H15
CONECT      C16    3 C9   O19  O21
CONECT      C17    4 C10  C14 H171 H172
CONECT      C18    4 O22  O23 H181 H182
CONECT      O19    2 C16  H19
CONECT      O20    1 C14
CONECT      O21    1 C16
CONECT      O22    2 C11  C18
CONECT      O23    2 C12  C18
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H15    1 C15
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 O19
CONECT     H181    1 C18
CONECT     H182    1 C18
END   
HET    ZT2             35
HETNAM     ZT2 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,
HETNAM   2 ZT2 3-BENZODIOXOLE-4-CARBOXYLIC ACID
FORMUL      ZT2    C18 H12 O5

RESIDUE   ZT4     37
CONECT      C1     3 C2   C3   H1
CONECT      C2     3 C1   C5   H2
CONECT      C3     3 C1   C7   H3
CONECT      C4     3 C6   C8   H4
CONECT      C5     3 C2   C10  H5
CONECT      C6     3 C4   C11  H6
CONECT      C7     3 C3   C10  C13
CONECT      C8     3 C4   C9   C14
CONECT      C9     3 C8   C12  C15
CONECT      C10    3 C5   C7   C16
CONECT      C11    3 C6   C12  O21
CONECT      C12    3 C9   C11  O22
CONECT      C13    3 C7   C14  C18
CONECT      C14    3 C8   C13  H14
CONECT      C15    3 C9   O19  O20
CONECT      C16    4 C10  C18 H161 H162
CONECT      C17    4 O21  O22 H171 H172
CONECT      C18    4 C13  C16  O23  H18
CONECT      O19    1 C15
CONECT      O20    2 C15  H20
CONECT      O21    2 C11  C17
CONECT      O22    2 C12  C17
CONECT      O23    2 C18  H23
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H14    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H20    1 O20
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H23    1 O23
CONECT      H18    1 C18
END   
HET    ZT4             37
HETNAM     ZT4 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]M
HETNAM   2 ZT4 ETHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
FORMUL      ZT4    C18 H14 O5

RESIDUE   ZTD     52
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      CAW    3 CAA  CAK  NAQ
CONECT      CAK    3 CAW  CAZ  HAK
CONECT      NAQ    2 CAW  OAT
CONECT      OAT    2 NAQ  CAZ
CONECT      CAZ    3 CAK  OAT  CAM
CONECT      CAM    4 CAZ  CAU HAM1 HAM2
CONECT      CAU    3 CAM  OAB  N
CONECT      OAB    1 CAU
CONECT      N      3 CAU  CD2  CA
CONECT      CD2    4 N    CG  HD21 HD22
CONECT      CG     4 CD2  OD1  CB   HG
CONECT      OD1    2 CG   HD1
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAL  HAR
CONECT      CAL    4 NAR  CAX HAL1 HAL2
CONECT      CAX    3 CAL  CAE  CAF
CONECT      CAE    3 CAX  CAG  HAE
CONECT      CAG    3 CAE  CAY  HAG
CONECT      CAF    3 CAX  CAH  HAF
CONECT      CAH    3 CAF  CAY  HAH
CONECT      CAY    3 CAG  CAH  CBA
CONECT      CBA    3 CAY  OAD  OAS
CONECT      CAI    4 OAS HAI1 HAI2 HAI3
CONECT      OAD    1 CBA
CONECT      OAS    2 CBA  CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HD1    1 OD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAR    1 NAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAF    1 CAF
CONECT      HAE    1 CAE
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAI3    1 CAI
END   
HET    ZTD             52
HETNAM     ZTD METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)AC
HETNAM   2 ZTD ETYL]-L-PROLYL}AMINO)METHYL]BENZOATE
FORMUL      ZTD    C20 H23 N3 O6

RESIDUE   ZTH     31
CONECT      O4     1 C4
CONECT      C4     3 O4   N3   C5
CONECT      N3     3 C4   C2   H3
CONECT      C2     3 N3   O2   N1
CONECT      O2     1 C2
CONECT      C5     3 C4   C5M  C6
CONECT      C5M    4 C5  H5M1 H5M2 H5M3
CONECT      C6     3 C5   N1   H6
CONECT      N1     3 C2   C6   C1G
CONECT      C1G    4 N1   C2G H1G1 H1G2
CONECT      C2G    4 C1G  O2G  C3G  H2G
CONECT      O2G    2 C2G  H2
CONECT      C3G    4 C2G  O3G H3G1 H3G2
CONECT      O3G    2 C3G  P
CONECT      P      4 O3G  O1P  O2P  OXT
CONECT      O1P    2 P    H1P
CONECT      O2P    1 P
CONECT      H3     1 N3
CONECT     H5M1    1 C5M
CONECT     H5M2    1 C5M
CONECT     H5M3    1 C5M
CONECT      H6     1 C6
CONECT     H1G1    1 C1G
CONECT     H1G2    1 C1G
CONECT      H2G    1 C2G
CONECT     H3G1    1 C3G
CONECT     H3G2    1 C3G
xxCONECT      H1P    1 O1P
CONECT      OXT    2 P    HXT
xxCONECT      HXT    1 OXT
CONECT      H2     1 O2G
END   
HET    ZTH             31
HETNAM     ZTH (S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE
FORMUL      ZTH    C8 H13 N2 O7 P1

RESIDUE   ZTP    117
CONECT      C1     4 C2   H1   H1A  H1B
CONECT      O1     2 P1   C40
CONECT      P1     4 O1   O2   O3   O4
CONECT      C2     3 C1   C3   C4
CONECT      O2     1 P1
CONECT      P2     4 O4   O5   O6   O7
CONECT      C3     4 C2   H3   H3A  H3B
CONECT      O3     2 P1   HO3
CONECT      C4     3 C2   C5   H4
CONECT      O4     2 P1   P2
CONECT      C5     4 C4   C6   H5   H5A
CONECT      O5     2 P2   HO5
CONECT      C6     4 C5   C7   H6   H6A
CONECT      O6     2 P2   HO6
CONECT      C7     3 C6   C8   C9
CONECT      O7     1 P2
CONECT      C8     4 C7   H8   H8A  H8B
CONECT      C9     3 C7   C10  H9
CONECT      C10    4 C9   C11  H10 H10A
CONECT      C11    4 C10  C12  H11 H11A
CONECT      C12    3 C11  C13  C14
CONECT      C13    4 C12  H13 H13A H13B
CONECT      C14    3 C12  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    3 C16  C18  C19
CONECT      C18    4 C17  H18 H18A H18B
CONECT      C19    3 C17  C20  H19
CONECT      C20    4 C19  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    3 C21  C23  C24
CONECT      C23    4 C22  H23 H23A H23B
CONECT      C24    3 C22  C25  H24
CONECT      C25    4 C24  C26  H25 H25A
CONECT      C26    4 C25  C27  H26 H26A
CONECT      C27    3 C26  C28  C29
CONECT      C28    4 C27  H28 H28A H28B
CONECT      C29    3 C27  C30  H29
CONECT      C30    4 C29  C31  H30 H30A
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    3 C31  C33  C34
CONECT      C33    4 C32  H33 H33A H33B
CONECT      C34    3 C32  C35  H34
CONECT      C35    4 C34  C36  H35 H35A
CONECT      C36    4 C35  C37  H36 H36A
CONECT      C37    3 C36  C38  C39
CONECT      C38    4 C37  H38 H38A H38B
CONECT      C39    3 C37  C40  H39
CONECT      C40    4 O1   C39  H40 H40A
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      H1B    1 C1
CONECT      H3     1 C3
CONECT      H3A    1 C3
CONECT      H3B    1 C3
xxCONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H5A    1 C5
xxCONECT      HO5    1 O5
CONECT      H6     1 C6
CONECT      H6A    1 C6
xxCONECT      HO6    1 O6
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H8B    1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT     H10A    1 C10
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     H13B    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT     H18B    1 C18
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT     H23B    1 C23
CONECT      H24    1 C24
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT      H28    1 C28
CONECT     H28A    1 C28
CONECT     H28B    1 C28
CONECT      H29    1 C29
CONECT      H30    1 C30
CONECT     H30A    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT     H33B    1 C33
CONECT      H34    1 C34
CONECT      H35    1 C35
CONECT     H35A    1 C35
CONECT      H36    1 C36
CONECT     H36A    1 C36
CONECT      H38    1 C38
CONECT     H38A    1 C38
CONECT     H38B    1 C38
CONECT      H39    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
END   
HET    ZTP            117
HETNAM     ZTP (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam
HETNAM   2 ZTP ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl trih
HETNAM   3 ZTP ydrogen diphosphate
FORMUL      ZTP    C40 H68 O7 P2

RESIDUE   ZTW     27
CONECT      C1     3 C2   C14  H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   O3   C4
CONECT      O3     2 C3   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   S6   C14
CONECT      S6     2 C5   C7
CONECT      C7     3 S6   C8   C15
CONECT      C8     3 C7   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  O11  C12
CONECT      O11    2 C11  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C1   C5   C15
CONECT      C15    3 C7   C14  H15
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 O3
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 O11
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H15    1 C15
END   
HET    ZTW             27
HETNAM     ZTW RALOXIFENE CORE
FORMUL      ZTW    C14 H10 O2 S1

RESIDUE   ZTX     58
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   NAN
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   NAE
CONECT      C5     3 C4   C6   NBG
CONECT      C6     3 N1   C5   H6
CONECT      OAA    1 CAB
CONECT      CAB    3 OAA  CAC  NBG
CONECT      CAC    3 CAB  CAD  CAK
CONECT      CAD    3 CAC  NAE  CAL
CONECT      NAE    3 C4   CAD  CAF
CONECT      CAF    4 NAE  HAF HAFA HAFB
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAI    3 CAH  CAK  HAI
CONECT      CAK    3 CAC  CAI  HAK
CONECT      CAL    3 CAD  CAH  HAL
CONECT      NAN    3 C2   CAO HNAN
CONECT      CAO    3 NAN  CAP  CBA
CONECT      CAP    3 CAO  CAQ  HAP
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  NAS  CAZ
CONECT      NAS    3 CAR  CAT  CAY
CONECT      CAT    4 NAS  CAU  HAT HATA
CONECT      CAU    4 CAT  CAV  HAU HAUA
CONECT      CAV    4 CAU  OAW  CAX  HAV
CONECT      OAW    2 CAV HOAW
CONECT      CAX    4 CAV  CAY  HAX HAXA
CONECT      CAY    4 NAS  CAX  HAY HAYA
CONECT      CAZ    3 CAR  CBA  HAZ
CONECT      CBA    3 CAO  CAZ  HBA
CONECT      NBG    3 C5   CAB  CBH
CONECT      CBH    4 NBG  HBH HBHA HBHB
CONECT      H6     1 C6
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HAFB    1 CAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HNAN    1 NAN
CONECT      HAP    1 CAP
CONECT      HAQ    1 CAQ
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
CONECT      HAV    1 CAV
CONECT     HOAW    1 OAW
CONECT      HAX    1 CAX
CONECT     HAXA    1 CAX
CONECT      HAY    1 CAY
CONECT     HAYA    1 CAY
CONECT      HAZ    1 CAZ
CONECT      HBA    1 CBA
CONECT      HBH    1 CBH
CONECT     HBHA    1 CBH
CONECT     HBHB    1 CBH
END   
HET    ZTX             58
HETNAM     ZTX 2-((4-(4-HYDROXYPIPERIDIN-1-YL)PHENYL)AMINO)-5,11-DIMET
HETNAM   2 ZTX HYL-5H-BENZO[E]PYRIMIDO [5,4-B][1,4]DIAZEPIN-6(11H)-ONE
FORMUL      ZTX    C24 H26 N6 O2

RESIDUE   ZU0     29
CONECT      N      3 CA   H    H2
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      CB     4 CA   O3   C4   H3
CONECT      O3     2 CB   C5
CONECT      C4     4 CB   H4   H5   H6
CONECT      OXT    2 C    HXT
CONECT      C5     4 O3   C6   C7   C8
CONECT      C6     4 C5   H7   H8   H9
CONECT      C7     4 C5   H10  H11  H12
CONECT      C8     4 C5   H13  H14  H15
CONECT      H      1 N
CONECT      H2     1 N
CONECT      HA     1 CA
CONECT      H3     1 CB
CONECT      H4     1 C4
CONECT      H5     1 C4
CONECT      H6     1 C4
CONECT      HXT    1 OXT
CONECT      H7     1 C6
CONECT      H8     1 C6
CONECT      H9     1 C6
CONECT      H10    1 C7
CONECT      H11    1 C7
CONECT      H12    1 C7
CONECT      H13    1 C8
CONECT      H14    1 C8
CONECT      H15    1 C8
END   
HET    ZU0             29
HETNAM     ZU0 O-tert-butyl-L-threonine
FORMUL      ZU0    C8 H17 N1 O3

RESIDUE   ZU3     93
CONECT      C17    3 O19  O15  N21
CONECT      O19    1 C17
CONECT      O15    2 C17  C13
CONECT      C13    4 O15  C4   H13 H13A
CONECT      C4     3 C13  C6   C2
CONECT      C6     3 C4   C8   H6
CONECT      C8     3 C6   C10  H8
CONECT      C10    3 C8   C1   H10
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C4   C1   H2
CONECT      N21    3 C17  C23 HN21
CONECT      C23    4 N21  C25  C31  H23
CONECT      C25    4 C23  N27  H25 H25A
CONECT      N27    3 C25  C29 HN27
CONECT      C29    3 N27  O43  C45
CONECT      C31    3 C23  O35  N33
CONECT      O35    1 C31
CONECT      O43    1 C29
CONECT      C45    4 C29  C76  C78  C80
CONECT      C76    4 C45  H76 H76A H76B
CONECT      C78    4 C45  H78 H78A H78B
CONECT      C80    4 C45  H80 H80A H80B
CONECT      N33    3 C31  C37 HN33
CONECT      C37    4 N33  C39  C41  H37
CONECT      C39    3 C37  O47  N49
CONECT      O47    1 C39
CONECT      C41    4 C37  C51  H41 H41A
CONECT      C51    4 C41  C53  C55  H51
CONECT      C53    4 C51  H53 H53A H53B
CONECT      C55    4 C51  H55 H55A H55B
CONECT      N49    3 C39  C57 HN49
CONECT      C57    4 N49  C59  C63  H57
CONECT      C59    4 C57  C61  H59 H59A
CONECT      C61    4 C59  C65  C73  H61
CONECT      C63    4 C57  C82  H63 H63A
CONECT      C65    3 C61  O66  N69
CONECT      O66    1 C65
CONECT      N69    3 C65  C71 HN69
CONECT      C71    4 N69  C73  H71 H71A
CONECT      C73    4 C61  C71  H73 H73A
CONECT      C82    4 C63  C84  H82 H82A
CONECT      C84    3 C82  C86  O88
CONECT      C86    4 C84  H86 H86A H86B
CONECT      O88    1 C84
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT     HN21    1 N21
CONECT      H23    1 C23
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN27    1 N27
CONECT      H76    1 C76
CONECT     H76A    1 C76
CONECT     H76B    1 C76
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT     H78B    1 C78
CONECT      H80    1 C80
CONECT     H80A    1 C80
CONECT     H80B    1 C80
CONECT     HN33    1 N33
CONECT      H37    1 C37
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H51    1 C51
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT     H53B    1 C53
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT     H55B    1 C55
CONECT     HN49    1 N49
CONECT      H57    1 C57
CONECT      H59    1 C59
CONECT     H59A    1 C59
CONECT      H61    1 C61
CONECT      H63    1 C63
CONECT     H63A    1 C63
CONECT     HN69    1 N69
CONECT      H71    1 C71
CONECT     H71A    1 C71
CONECT      H73    1 C73
CONECT     H73A    1 C73
CONECT      H82    1 C82
CONECT     H82A    1 C82
CONECT      H86    1 C86
CONECT     H86A    1 C86
CONECT     H86B    1 C86
END   
HET    ZU3             93
HETSYN     ZU3 TG-0204998
HETNAM     ZU3 N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino
HETNAM   2 ZU3 ]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]
HETNAM   3 ZU3 methyl}pentyl]-L-leucinamide
FORMUL      ZU3    C32 H49 N5 O7

RESIDUE   ZU4     43
CONECT      O17    1 C6
CONECT      C6     3 O17  C1   NAD
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C16  C3
CONECT      C16    4 C2   C17 H161 H162
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  C20 H191 H192
CONECT      C20    4 C19  C21 H201 H202
CONECT      C21    4 C20 H211 H212 H213
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   NAD  H4
CONECT      C8     3 C9   C13  CL
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C8   C12  C14
CONECT      NAD    3 C6   C4   C14
CONECT      C14    4 C13  NAD H141 H142
CONECT      CL     1 C8
CONECT      H1     1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT      H3     1 C3
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H213    1 C21
CONECT      H4     1 C4
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
END   
HET    ZU4             43
HETNAM     ZU4 1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE
FORMUL      ZU4    C18 H22 Cl1 N1 O1

RESIDUE   ZU5     97
CONECT      C72    3 O74  O76  N70
CONECT      O74    1 C72
CONECT      O76    2 C72  C78
CONECT      C78    4 O76  C80  H78 H78A
CONECT      C80    3 C78  C82  C86
CONECT      C82    3 C80  C83  H82
CONECT      C83    3 C82  C84  H83
CONECT      C84    3 C83  C85  H84
CONECT      C85    3 C84  C86  H85
CONECT      C86    3 C80  C85  H86
CONECT      N70    3 C72  C54 HN70
CONECT      C54    4 N70  C50  C56  H54
CONECT      C50    3 C54  O52  N48
CONECT      O52    1 C50
CONECT      C56    4 C54  O60  C58  H56
CONECT      O60    2 C56  C62
CONECT      C58    4 C56  H58 H58A H58B
CONECT      C62    4 O60  C64  C66  C68
CONECT      C64    4 C62  H64 H64A H64B
CONECT      C66    4 C62  H66 H66A H66B
CONECT      C68    4 C62  H68 H68A H68B
CONECT      N48    3 C50  C38 HN48
CONECT      C38    4 N48  C34  C40  H38
CONECT      C34    3 C38  O36  N32
CONECT      O36    1 C34
CONECT      C40    4 C38  C42  H40 H40A
CONECT      C42    4 C40  C44  C46  H42
CONECT      C44    4 C42  H44 H44A H44B
CONECT      C46    4 C42  H46 H46A H46B
CONECT      C1     4 C2   C4   C7   H1
CONECT      C2     4 C1   C4   H2   H2A
CONECT      C4     4 C1   C2   H4   H4A
CONECT      C7     3 C1   C9   O30
CONECT      C9     4 C7   C11  H9   H9A
CONECT      C11    4 C9   C13  H11 H11A
CONECT      C13    4 C11  C15  N32  H13
CONECT      C15    4 C13  C17  H15 H15A
CONECT      C17    4 C15  C19  C25  H17
CONECT      C19    4 C17  C21  H19 H19A
CONECT      C21    4 C19  N23  H21 H21A
CONECT      N23    3 C21  C25 HN23
CONECT      C25    3 C17  N23  O28
CONECT      O28    1 C25
CONECT      O30    1 C7
CONECT      N32    3 C34  C13 HN32
CONECT      H78    1 C78
CONECT     H78A    1 C78
CONECT      H82    1 C82
CONECT      H83    1 C83
CONECT      H84    1 C84
CONECT      H85    1 C85
CONECT      H86    1 C86
CONECT     HN70    1 N70
CONECT      H54    1 C54
CONECT      H56    1 C56
CONECT      H58    1 C58
CONECT     H58A    1 C58
CONECT     H58B    1 C58
CONECT      H64    1 C64
CONECT     H64A    1 C64
CONECT     H64B    1 C64
CONECT      H66    1 C66
CONECT     H66A    1 C66
CONECT     H66B    1 C66
CONECT      H68    1 C68
CONECT     H68A    1 C68
CONECT     H68B    1 C68
CONECT     HN48    1 N48
CONECT      H38    1 C38
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H42    1 C42
CONECT      H44    1 C44
CONECT     H44A    1 C44
CONECT     H44B    1 C44
CONECT      H46    1 C46
CONECT     H46A    1 C46
CONECT     H46B    1 C46
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H9     1 C9
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H17    1 C17
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT     HN23    1 N23
CONECT     HN32    1 N32
CONECT      H9A    1 C9
CONECT     H11A    1 C11
END   
HET    ZU5             97
HETSYN     ZU5 TG-0205486
HETNAM     ZU5 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-[(1R)
HETNAM   2 ZU5 -4-cyclopropyl-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]meth
HETNAM   3 ZU5 yl}butyl]-L-leucinamide
FORMUL      ZU5    C34 H52 N4 O7

RESIDUE   ZUK     27
CONECT      C      3 O    CA   OXT
CONECT      N      3 CA   HN   HNA
CONECT      O      1 C
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 CE   CG   HD   HDA
CONECT      CE     3 CD   NZ1  NZ2
CONECT      CG     4 CB   CD   HG   HGA
CONECT      CT     3 CH1  CH2  HT
CONECT      CH1    3 CT   NZ1  HH1
CONECT      CH2    3 CT   NZ2  HH2
CONECT      OXT    2 C    HXT
CONECT      NZ1    2 CE   CH1
CONECT      NZ2    2 CE   CH2
CONECT      HN     1 N
CONECT      HA     1 CA
CONECT      HT     1 CT
CONECT      HB     1 CB
CONECT      HD     1 CD
CONECT      HG     1 CG
CONECT      HBA    1 CB
CONECT      HDA    1 CD
CONECT      HGA    1 CG
CONECT      HH1    1 CH1
CONECT      HH2    1 CH2
CONECT      HNA    1 N
CONECT      HXT    1 OXT
END   
HET    ZUK             27
HETNAM     ZUK 5-pyrimidin-2-yl-D-norvaline
FORMUL      ZUK    C9 H13 N3 O2

RESIDUE   ZUN     50
CONECT      CAA    4 CAW HAA1 HAA2 HAA3
CONECT      CAW    3 CAA  CAK  NAQ
CONECT      CAK    3 CAW  CAZ  HAK
CONECT      NAQ    2 CAW  OAT
CONECT      OAT    2 NAQ  CAZ
CONECT      CAZ    3 CAK  OAT  CAM
CONECT      CAM    4 CAZ  CAU HAM1 HAM2
CONECT      CAU    3 CAM  OAB  N
CONECT      OAB    1 CAU
CONECT      N      3 CAU  CD2  CA
CONECT      CD2    4 N    CG  HD21 HD22
CONECT      CG     4 CD2  OD1  CB   HG
CONECT      OD1    2 CG   HD1
CONECT      CB     4 CG   CA  HB1C HB2C
CONECT      CA     4 N    CB   C    HA
CONECT      C      3 CA   O    NAR
CONECT      O      1 C
CONECT      NAR    3 C    CAL  HAR
CONECT      CAL    4 NAR  CAX HAL1 HAL2
CONECT      CAX    3 CAL  CAE  CAF
CONECT      CAE    3 CAX  CAG  HAE
CONECT      CAG    3 CAE  CAY  HAG
CONECT      CAF    3 CAX  CAH  HAF
CONECT      CAH    3 CAF  CAY  HAH
CONECT      CAY    3 CAG  CAH  NBB
CONECT      NBB    3 CAY  OAS  OAD
CONECT      OAS    2 NBB  HAS
CONECT      OAD    2 NBB  HAD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT     HAM1    1 CAM
CONECT     HAM2    1 CAM
CONECT     HD21    1 CD2
CONECT     HD22    1 CD2
CONECT      HA     1 CA
CONECT      HG     1 CG
CONECT      HD1    1 OD1
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HAR    1 NAR
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAD    1 OAD
CONECT      HAS    1 OAS
END   
HET    ZUN             50
HETNAM     ZUN (4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHY
HETNAM   2 ZUN LISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
FORMUL      ZUN    C18 H22 N4 O6

RESIDUE   ZVS     52
CONECT      FAE    1 CBF
CONECT      CBF    4 FAE  FAF  FAG  CBA
CONECT      FAF    1 CBF
CONECT      FAG    1 CBF
CONECT      CBA    3 CBF  CAK  CAZ
CONECT      CAK    3 CBA  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAZ  HAJ
CONECT      CAZ    3 CBA  CAJ  CAW
CONECT      CAW    3 CAZ  OAC  NAT
CONECT      OAC    1 CAW
CONECT      NAT    3 CAW  CBD  HAT
CONECT      CBD    4 NAT  CAA  CBC  HBD
CONECT      CAA    4 CBD HAA1 HAA2 HAA3
CONECT      CBC    3 CBD  NBE  NAS
CONECT      NBE    3 CBC  CAB  CBB
CONECT      CAB    4 NBE HAB1 HAB2 HAB3
CONECT      NAS    2 CBC  NAR
CONECT      NAR    2 NAS  CBB
CONECT      CBB    3 NBE  NAR  SAV
CONECT      SAV    2 CBB  CAQ
CONECT      CAQ    4 SAV  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  OAU HAP1 HAP2
CONECT      OAU    2 CAP  CAY
CONECT      CAY    3 OAU  CAN  CAO
CONECT      CAN    3 CAY  CAL  HAN
CONECT      CAO    3 CAY  CAM  HAO
CONECT      CAM    3 CAO  CAX  HAM
CONECT      CAX    3 CAM  FAD  CAL
CONECT      FAD    1 CAX
CONECT      CAL    3 CAN  CAX  HAL
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAT    1 NAT
CONECT      HBD    1 CBD
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    ZVS             52
HETNAM     ZVS N-[1-(5-{[2-(4-FLUOROPHENOXY)ETHYL]SULFANYL}-4-METHYL-4
HETNAM   2 ZVS H-1,2,4-TRIAZOL-3-YL)ETHYL]-2-(TRIFLUOROMETHYL)BENZAMID
HETNAM   3 ZVS E
FORMUL      ZVS    C21 H20 F4 N4 O2 S1

RESIDUE   ZVT     49
CONECT      CL     1 CAX
CONECT      CAX    3 CL   CAH  CAY
CONECT      CAH    3 CAX  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAI    3 CAG  CAY  HAI
CONECT      CAY    3 CAX  CAI  CAU
CONECT      CAU    3 CAY  OAC  NAR
CONECT      OAC    1 CAU
CONECT      NAR    3 CAU  CBB  HAR
CONECT      CBB    4 NAR  CAA  CBA  HBB
CONECT      CAA    4 CBB HAA1 HAA2 HAA3
CONECT      CBA    3 CBB  NBC  NAQ
CONECT      NBC    3 CBA  CAB  CAZ
CONECT      CAB    4 NBC HAB1 HAB2 HAB3
CONECT      NAQ    2 CBA  NAP
CONECT      NAP    2 NAQ  CAZ
CONECT      CAZ    3 NBC  NAP  SAT
CONECT      SAT    2 CAZ  CAO
CONECT      CAO    4 SAT  CAN HAO1 HAO2
CONECT      CAN    4 CAO  OAS HAN1 HAN2
CONECT      OAS    2 CAN  CAW
CONECT      CAW    3 OAS  CAL  CAM
CONECT      CAL    3 CAW  CAJ  HAL
CONECT      CAM    3 CAW  CAK  HAM
CONECT      CAK    3 CAM  CAV  HAK
CONECT      CAV    3 CAK  FAD  CAJ
CONECT      FAD    1 CAV
CONECT      CAJ    3 CAL  CAV  HAJ
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT      HAR    1 NAR
CONECT      HBB    1 CBB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
END   
HET    ZVT             49
HETNAM     ZVT 2-chloro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4
HETNAM   2 ZVT -methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
FORMUL      ZVT    C20 H20 Cl1 F1 N4 O2 S1

RESIDUE   ZVU     48
CONECT      FAE    1 CBD
CONECT      CBD    4 FAE  FAF  FAG  CAY
CONECT      FAF    1 CBD
CONECT      FAG    1 CBD
CONECT      CAY    3 CBD  CAK  CAX
CONECT      CAK    3 CAY  CAI  HAK
CONECT      CAI    3 CAK  CAH  HAI
CONECT      CAH    3 CAI  CAJ  HAH
CONECT      CAJ    3 CAH  CAX  HAJ
CONECT      CAX    3 CAY  CAJ  CAU
CONECT      CAU    3 CAX  OAC  NAS
CONECT      OAC    1 CAU
CONECT      NAS    3 CAU  CBB  HAS
CONECT      CBB    4 NAS  CAA  CBA  HBB
CONECT      CAA    4 CBB HAA1 HAA2 HAA3
CONECT      CBA    3 CBB  NBC  NAR
CONECT      NBC    3 CBA  CAB  CAZ
CONECT      CAB    4 NBC HAB1 HAB2 HAB3
CONECT      NAR    2 CBA  NAQ
CONECT      NAQ    2 NAR  CAZ
CONECT      CAZ    3 NBC  NAQ  SAT
CONECT      SAT    2 CAZ  CAP
CONECT      CAP    4 SAT  CAW HAP1 HAP2
CONECT      CAW    3 CAP  CAN  CAO
CONECT      CAN    3 CAW  CAL  HAN
CONECT      CAO    3 CAW  CAM  HAO
CONECT      CAM    3 CAO  CAV  HAM
CONECT      CAV    3 CAM  FAD  CAL
CONECT      FAD    1 CAV
CONECT      CAL    3 CAN  CAV  HAL
CONECT      HAK    1 CAK
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAS    1 NAS
CONECT      HBB    1 CBB
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
END   
HET    ZVU             48
HETNAM     ZVU N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-
HETNAM   2 ZVU 1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
FORMUL      ZVU    C20 H18 F4 N4 O1 S1

RESIDUE   ZVV     55
CONECT      FAE    1 CBF
CONECT      CBF    4 FAE  FAF  FAG  CBA
CONECT      FAF    1 CBF
CONECT      FAG    1 CBF
CONECT      CBA    3 CBF  CAO  CAZ
CONECT      CAO    3 CBA  CAK  HAO
CONECT      CAK    3 CAO  CAJ  HAK
CONECT      CAJ    3 CAK  CAN  HAJ
CONECT      CAN    3 CAJ  CAZ  HAN
CONECT      CAZ    3 CBA  CAN  CAW
CONECT      CAW    3 CAZ  OAD  NAT
CONECT      OAD    1 CAW
CONECT      NAT    3 CAW  CBD  HAT
CONECT      CBD    4 NAT  CAB  CBC  HBD
CONECT      CAB    4 CBD HAB1 HAB2 HAB3
CONECT      CBC    3 CBD  NBE  NAS
CONECT      NBE    3 CBC  CAC  CBB
CONECT      CAC    4 NBE HAC1 HAC2 HAC3
CONECT      NAS    2 CBC  NAR
CONECT      NAR    2 NAS  CBB
CONECT      CBB    3 NBE  NAR  SAV
CONECT      SAV    2 CBB  CAQ
CONECT      CAQ    4 SAV  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  OAU HAP1 HAP2
CONECT      OAU    2 CAP  CAY
CONECT      CAY    3 OAU  CAX  CAM
CONECT      CAX    3 CAY  CAA  CAL
CONECT      CAA    4 CAX HAA1 HAA2 HAA3
CONECT      CAM    3 CAY  CAI  HAM
CONECT      CAI    3 CAM  CAH  HAI
CONECT      CAH    3 CAI  CAL  HAH
CONECT      CAL    3 CAX  CAH  HAL
CONECT      HAO    1 CAO
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT      HAN    1 CAN
CONECT      HAT    1 NAT
CONECT      HBD    1 CBD
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      HAM    1 CAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAL    1 CAL
CONECT      HAI    1 CAI
CONECT      HAH    1 CAH
END   
HET    ZVV             55
HETNAM     ZVV N-[1-(4-methyl-5-{[2-(2-methylphenoxy)ethyl]sulfanyl}-4
HETNAM   2 ZVV H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamid
HETNAM   3 ZVV e
FORMUL      ZVV    C22 H23 F3 N4 O2 S1

RESIDUE   ZVW     62
CONECT      F7     1 C2
CONECT      C2     3 F7   C1   C3
CONECT      C1     3 C2   C6   H1
CONECT      C6     3 C1   C5   H6
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   O8
CONECT      O8     2 C5   C9
CONECT      C9     4 O8   C10 H91C H92C
CONECT      C10    4 C9   S11 H101 H102
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  N13  N16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  C15
CONECT      N16    3 C12  C17  C15
CONECT      C17    4 N16  C18 H171 H172
CONECT      C18    3 C17  C19  C23
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  F24  C22
CONECT      F24    1 C21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C18  C22  H23
CONECT      C15    3 N14  N16  C25
CONECT      C25    4 C15  C26  N27  H25
CONECT      C26    4 C25 H261 H262 H263
CONECT      N27    3 C25  C28  H27
CONECT      C28    3 N27  O29  C30
CONECT      O29    1 C28
CONECT      C30    3 C28  C35  C31
CONECT      C35    3 C30  C36  C34
CONECT      C36    4 C35  F38  F37  F39
CONECT      F38    1 C36
CONECT      F37    1 C36
CONECT      F39    1 C36
CONECT      C31    3 C30  C32  H31
CONECT      C32    3 C31  C33  H32
CONECT      C33    3 C32  C34  H33
CONECT      C34    3 C35  C33  H34
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H23    1 C23
CONECT      H20    1 C20
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H263    1 C26
CONECT      H27    1 N27
CONECT      H31    1 C31
CONECT      H34    1 C34
CONECT      H32    1 C32
CONECT      H33    1 C33
END   
HET    ZVW             62
HETNAM     ZVW N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluo
HETNAM   2 ZVW rophenyl)methyl]-4H-1,2,4-triazol-3-yl)ethyl]-2-(triflu
HETNAM   3 ZVW oromethyl)benzamide
FORMUL      ZVW    C27 H23 F5 N4 O2 S1

RESIDUE   ZVX     49
CONECT      F9     1 C6
CONECT      C6     3 F9   C7   C5
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C3   H8
CONECT      C5     3 C6   C4   H5
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C8   C4   O2
CONECT      O2     2 C3   C1
CONECT      C1     4 O2   C10 H11C H12C
CONECT      C10    4 C1   S11 H101 H102
CONECT      S11    2 C10  C12
CONECT      C12    3 S11  N13  N16
CONECT      N13    2 C12  N14
CONECT      N14    2 N13  C15
CONECT      N16    3 C12  C17  C15
CONECT      C17    4 N16 H171 H172 H173
CONECT      C15    3 N14  N16  C18
CONECT      C18    4 C15  C19  N20  H18
CONECT      C19    4 C18 H191 H192 H193
CONECT      N20    3 C18  C21  H20
CONECT      C21    3 N20  O28  C22
CONECT      O28    1 C21
CONECT      C22    3 C21  C27  C23
CONECT      C27    3 C22  F30  C26
CONECT      F30    1 C27
CONECT      C23    3 C22  F29  C24
CONECT      F29    1 C23
CONECT      C24    3 C23  C25  H24
CONECT      C25    3 C24  C26  H25
CONECT      C26    3 C27  C25  H26
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H4     1 C4
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H173    1 C17
CONECT      H18    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H193    1 C19
CONECT      H20    1 N20
CONECT      H26    1 C26
CONECT      H24    1 C24
CONECT      H25    1 C25
END   
HET    ZVX             49
HETNAM     ZVX 2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfany
HETNAM   2 ZVX l}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
FORMUL      ZVX    C20 H19 F3 N4 O2 S1

RESIDUE   ZVY     56
CONECT      NAA    1 CAD
CONECT      OAB    2 CAX HOAB
CONECT      OAC    1 CAX
CONECT      CAD    2 NAA  CAY
CONECT      CAE    3 CAF  CAG  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAG    3 CAE  NAV  HAG
CONECT      CAH    3 CAF  CBC  HAH
CONECT      CAI    3 CAL  CAY  HAI
CONECT      CAJ    3 CAM  CAY  HAJ
CONECT      CAK    3 CAN  CAZ  HAK
CONECT      CAL    3 CAI  CBA  HAL
CONECT      CAM    3 CAJ  CBA  HAM
CONECT      CAN    3 CAK  CBD  HAN
CONECT      CAO    3 CAZ  CBB  HAO
CONECT      CAP    4 CAR  NBE  HAP HAPA
CONECT      CAQ    4 CAS  NBE  HAQ HAQA
CONECT      CAR    4 CAP  NBF  HAR HARA
CONECT      CAS    4 CAQ  NBF  HAS HASA
CONECT      CAT    4 OAW  CAX  HAT HATA
CONECT      CAU    4 CBB  NBE  HAU HAUA
CONECT      NAV    2 CAG  CBC
CONECT      OAW    2 CAT  CAZ
CONECT      CAX    3 OAB  OAC  CAT
CONECT      CAY    3 CAD  CAI  CAJ
CONECT      CAZ    3 CAK  CAO  OAW
CONECT      CBA    3 CAL  CAM  CBD
CONECT      CBB    3 CAO  CAU  CBD
CONECT      CBC    3 CAH  NAV  NBF
CONECT      CBD    3 CAN  CBA  CBB
CONECT      NBE    3 CAP  CAQ  CAU
CONECT      NBF    3 CAR  CAS  CBC
CONECT     HOAB    1 OAB
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAS    1 CAS
CONECT     HASA    1 CAS
CONECT      HAT    1 CAT
CONECT     HATA    1 CAT
CONECT      HAU    1 CAU
CONECT     HAUA    1 CAU
END   
HET    ZVY             56
HETNAM     ZVY 2-[4-(4-cyanophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)m
HETNAM   2 ZVY ethyl]phenoxy]acetic acid
FORMUL      ZVY    C25 H24 N4 O3

RESIDUE   ZVZ     60
CONECT      OAC    1 CAY
CONECT      CAY    3 OAC  NAW  CAT
CONECT      NAW    3 CAY  CAA  HAW
CONECT      CAA    4 NAW HAA1 HAA2 HAA3
CONECT      CAT    4 CAY  OAX HAT1 HAT2
CONECT      OAX    2 CAT  CBA
CONECT      CBA    3 OAX  CAK  CAO
CONECT      CAK    3 CBA  CAN  HAK
CONECT      CAN    3 CAK  CBE  HAN
CONECT      CAO    3 CBA  CBC  HAO
CONECT      CBC    3 CAO  CBE  CAU
CONECT      CBE    3 CAN  CBC  CBB
CONECT      CBB    3 CBE  CAM  CAL
CONECT      CAM    3 CBB  CAJ  HAM
CONECT      CAJ    3 CAM  CAZ  HAJ
CONECT      CAZ    3 CAJ  CAD  CAI
CONECT      CAD    2 CAZ  NAB
CONECT      NAB    1 CAD
CONECT      CAI    3 CAZ  CAL  HAI
CONECT      CAL    3 CBB  CAI  HAL
CONECT      CAU    4 CBC  NBF HAU1 HAU2
CONECT      NBF    3 CAU  CAP  CAQ
CONECT      CAP    4 NBF  CAR HAP1 HAP2
CONECT      CAR    4 CAP  NBG HAR1 HAR2
CONECT      NBG    3 CAR  CAS  CBD
CONECT      CAS    4 NBG  CAQ HAS1 HAS2
CONECT      CAQ    4 NBF  CAS HAQ1 HAQ2
CONECT      CBD    3 NBG  NAV  CAH
CONECT      NAV    2 CBD  CAG
CONECT      CAG    3 NAV  CAE  HAG
CONECT      CAE    3 CAG  CAF  HAE
CONECT      CAF    3 CAE  CAH  HAF
CONECT      CAH    3 CBD  CAF  HAH
CONECT      HAW    1 NAW
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAK    1 CAK
CONECT      HAO    1 CAO
CONECT      HAN    1 CAN
CONECT     HAU1    1 CAU
CONECT     HAU2    1 CAU
CONECT      HAM    1 CAM
CONECT      HAL    1 CAL
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAR1    1 CAR
CONECT     HAR2    1 CAR
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      HAH    1 CAH
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
END   
HET    ZVZ             60
HETNAM     ZVZ 2-[4-(4-CYANOPHENYL)-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL
HETNAM   2 ZVZ ]METHYL}PHENOXY]-N-METHYLACETAMIDE
FORMUL      ZVZ    C26 H27 N5 O2

RESIDUE   ZW3     31
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   O3   N4
CONECT      O3     1 C2
CONECT      N4     3 C2   C5   H4
CONECT      C5     3 N4   C6   N21
CONECT      C6     3 C5   N7   H6
CONECT      N7     3 C6   C8   C20
CONECT      C8     3 N7   C9   H8
CONECT      C9     3 C8   C10  C18
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  S12  C16
CONECT      S12    2 C11  C13
CONECT      C13    3 S12  O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    3 C11  N15  O17
CONECT      O17    1 C16
CONECT      C18    3 C9   C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 N7   C19  N21
CONECT      N21    2 C5   C20
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 N4
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H18    1 C18
CONECT      H15    1 N15
CONECT      H19    1 C19
END   
HET    ZW3             31
HETNAM     ZW3 N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]i
HETNAM   2 ZW3 midazo[1,2-a]pyridin-2-yl}acetamide
FORMUL      ZW3    C13 H10 N4 O3 S1

RESIDUE   ZWI     53
CONECT      O3     1 S1
CONECT      S1     4 O3   O1   O2   C1
CONECT      O1     1 S1
CONECT      O2     1 S1
CONECT      C1     4 S1   C2   H11  H12
CONECT      C2     4 C1   C3   H22  H21
CONECT      C3     4 C2   N1   H31  H32
CONECT      N1     4 C3   C14  C15  C4
CONECT      C14    4 N1  H141 H142 H143
CONECT      C15    4 N1  H152 H151 H153
CONECT      C4     4 N1   C5   H41  H42
CONECT      C5     4 C4   C6   H52  H51
CONECT      C6     4 C5   C7   H62  H61
CONECT      C7     4 C6   C8   H71  H72
CONECT      C8     4 C7   C10  H82  H81
CONECT      C10    4 C8   C9  H101 H102
CONECT      C9     4 C10  C11  H91  H92
CONECT      C11    4 C9   C12 H112 H111
CONECT      C12    4 C11  C13 H121 H122
CONECT      C13    4 C12 H132 H133 H131
CONECT      H11    1 C1
CONECT      H12    1 C1
CONECT      H22    1 C2
CONECT      H21    1 C2
CONECT      H31    1 C3
CONECT      H32    1 C3
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H152    1 C15
CONECT     H151    1 C15
CONECT     H153    1 C15
CONECT      H41    1 C4
CONECT      H42    1 C4
CONECT      H52    1 C5
CONECT      H51    1 C5
CONECT      H62    1 C6
CONECT      H61    1 C6
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H82    1 C8
CONECT      H81    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT      H91    1 C9
CONECT      H92    1 C9
CONECT     H112    1 C11
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H132    1 C13
CONECT     H133    1 C13
CONECT     H131    1 C13
END   
HET    ZWI             53
HETNAM     ZWI 3-[decyl(dimethyl)ammonio]propane-1-sulfonate
FORMUL      ZWI    C15 H33 N1 O3 S1

RESIDUE   ZWZ     28
CONECT      OAE    2 CAK HOAE
CONECT      CAK    4 OAE  CAJ  CAL  HAK
CONECT      CAJ    4 CAK  OAD  CAI  HAJ
CONECT      OAD    2 CAJ HOAD
CONECT      CAI    4 CAJ  OAC  CAH  HAI
CONECT      OAC    2 CAI HOAC
CONECT      CAH    4 CAI  CAA  NAG  HAH
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      NAG    3 CAH  CAL HNAG
CONECT      CAL    4 CAK  NAG  CAF  HAL
CONECT      CAF    4 CAL  NAB  HAF HAFA
CONECT      NAB    3 CAF HNAB HNAA
CONECT     HOAE    1 OAE
CONECT      HAK    1 CAK
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAI    1 CAI
CONECT     HOAC    1 OAC
CONECT      HAH    1 CAH
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAG    1 NAG
CONECT      HAL    1 CAL
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT     HNAB    1 NAB
CONECT     HNAA    1 NAB
END   
HET    ZWZ             28
HETNAM     ZWZ (2R,3R,4R,5R,6S)-2-(aminomethyl)-6-methylpiperidine-3,4
HETNAM   2 ZWZ ,5-triol
FORMUL      ZWZ    C7 H16 N2 O3

RESIDUE   ZX0     45
CONECT      S1     4 O2   O3   O4   N5
CONECT      O2     2 S1   H2
CONECT      O3     1 S1
CONECT      O4     1 S1
CONECT      N5     3 S1   C6   H5
CONECT      C6     4 N5   C7   C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   N9  H81C H82C
CONECT      N9     3 C8   C10  C13
CONECT      C10    4 C6   N9   C11  H10
CONECT      C11    3 C10  O12  OX0
CONECT      O12    1 C11
CONECT      C13    3 N9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C16  C21 H221 H222
CONECT      OX0    2 C11  HX0
CONECT      H2     1 O2
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H10    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HX0    1 OX0
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    ZX0             45
HETNAM     ZX0 (3R)-1-[(4S)-azepan-4-ylcarbamoyl]-3-(sulfoamino)-L-pro
HETNAM   2 ZX0 line
FORMUL      ZX0    C12 H22 N4 O6 S1

RESIDUE   ZX1     45
CONECT      S1     4 O2   O3   O4   N5
CONECT      O2     1 S1
CONECT      O3     1 S1
CONECT      O4     2 S1   H4
CONECT      N5     3 S1   C6   H5
CONECT      C6     4 N5   C7   C10  H6
CONECT      C7     4 C6   C8  H71C H72C
CONECT      C8     4 C7   N9  H81C H82C
CONECT      N9     3 C8   C10  C13
CONECT      C10    4 C6   N9   C11  H10
CONECT      C11    3 C10  O12  OX0
CONECT      O12    1 C11
CONECT      C13    3 N9   O14  N15
CONECT      O14    1 C13
CONECT      N15    3 C13  C16  H15
CONECT      C16    4 N15  C17  C22  H16
CONECT      C17    4 C16  C18 H171 H172
CONECT      C18    4 C17  C19 H181 H182
CONECT      C19    4 C18  N20 H191 H192
CONECT      N20    3 C19  C21  H20
CONECT      C21    4 N20  C22 H211 H212
CONECT      C22    4 C16  C21 H221 H222
CONECT      OX0    2 C11  HX0
CONECT      H4     1 O4
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT      H10    1 C10
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT      HX0    1 OX0
CONECT      H15    1 N15
CONECT      H16    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H181    1 C18
CONECT     H182    1 C18
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT      H20    1 N20
CONECT     H211    1 C21
CONECT     H212    1 C21
END   
HET    ZX1             45
HETNAM     ZX1 (3R)-1-[(4R)-AZEPAN-4-YLCARBAMOYL]-3-(SULFOAMINO)-L-PRO
HETNAM   2 ZX1 LINE
FORMUL      ZX1    C12 H22 N4 O6 S1

RESIDUE   ZX5     50
CONECT      CAT    3 CAI  CAS  CAR
CONECT      CAI    3 CAT  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAS    3 CAT  CAH  NAP
CONECT      NAP    3 CAS  CAJ HNAP
CONECT      CAJ    3 NAP  CAR  HAJ
CONECT      CAR    3 CAT  CAJ  CAL
CONECT      CAL    4 CAR  CAK  HAL HALA
CONECT      CAK    4 CAL  CAQ  HAK HAKA
CONECT      CAQ    3 CAK  OAB  NAN
CONECT      OAB    1 CAQ
CONECT      NAN    3 CAQ  CAM HNAN
CONECT      CAM    4 NAN  CAV  HAM HAMA
CONECT      CAV    4 CAM  NAO  CAX  HAV
CONECT      NAO    3 CAV  CAU HNAO
CONECT      CAU    4 NAO  CAA  CAW  HAU
CONECT      CAA    4 CAU  HAA HAAA HAAB
CONECT      CAW    4 CAU  OAC  CAY  HAW
CONECT      OAC    2 CAW HOAC
CONECT      CAY    4 CAW  OAE  CAX  HAY
CONECT      OAE    2 CAY HOAE
CONECT      CAX    4 CAV  CAY  OAD  HAX
CONECT      OAD    2 CAX HOAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAP    1 NAP
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAN    1 NAN
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAV    1 CAV
CONECT     HNAO    1 NAO
CONECT      HAU    1 CAU
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAW    1 CAW
CONECT     HOAC    1 OAC
CONECT      HAY    1 CAY
CONECT     HOAE    1 OAE
CONECT      HAX    1 CAX
CONECT     HOAD    1 OAD
END   
HET    ZX5             50
HETNAM     ZX5 3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy
HETNAM   2 ZX5 -6-methylpiperidin-2-yl]methyl}propanamide
FORMUL      ZX5    C18 H25 N3 O4

RESIDUE   ZX6     47
CONECT      CAS    3 CAI  CAR  CAQ
CONECT      CAI    3 CAS  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAR  HAH
CONECT      CAR    3 CAS  CAH  NAO
CONECT      NAO    3 CAR  CAJ HNAO
CONECT      CAJ    3 NAO  CAQ  HAJ
CONECT      CAQ    3 CAS  CAJ  CAL
CONECT      CAL    4 CAQ  CAP  HAL HALA
CONECT      CAP    3 CAL  OAB  NAM
CONECT      OAB    1 CAP
CONECT      NAM    3 CAP  CAK HNAM
CONECT      CAK    4 NAM  CAU  HAK HAKA
CONECT      CAU    4 CAK  NAN  CAW  HAU
CONECT      NAN    3 CAU  CAT HNAN
CONECT      CAT    4 NAN  CAA  CAV  HAT
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAV    4 CAT  OAC  CAX  HAV
CONECT      OAC    2 CAV HOAC
CONECT      CAX    4 CAV  OAE  CAW  HAX
CONECT      OAE    2 CAX HOAE
CONECT      CAW    4 CAU  CAX  OAD  HAW
CONECT      OAD    2 CAW HOAD
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT     HNAO    1 NAO
CONECT      HAJ    1 CAJ
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT     HNAM    1 NAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAU    1 CAU
CONECT     HNAN    1 NAN
CONECT      HAT    1 CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAV    1 CAV
CONECT     HOAC    1 OAC
CONECT      HAX    1 CAX
CONECT     HOAE    1 OAE
CONECT      HAW    1 CAW
CONECT     HOAD    1 OAD
END   
HET    ZX6             47
HETNAM     ZX6 2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy
HETNAM   2 ZX6 -6-methylpiperidin-2-yl]methyl}acetamide
FORMUL      ZX6    C17 H23 N3 O4

RESIDUE   ZX7     44
CONECT      OAD    2 CAV HOAD
CONECT      CAV    4 OAD  CAW  CAT  HAV
CONECT      CAW    4 CAV  OAE  CAU  HAW
CONECT      OAE    2 CAW HOAE
CONECT      CAU    4 CAW  OAC  CAS  HAU
CONECT      OAC    2 CAU HOAC
CONECT      CAS    4 CAU  CAA  NAM  HAS
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      NAM    3 CAS  CAT HNAM
CONECT      CAT    4 CAV  NAM  CAK  HAT
CONECT      CAK    4 CAT  NAL  HAK HAKA
CONECT      NAL    3 CAK  CAO HNAL
CONECT      CAO    3 NAL  OAB  CAP
CONECT      OAB    1 CAO
CONECT      CAP    3 CAO  CAJ  NAN
CONECT      CAJ    3 CAP  CAQ  HAJ
CONECT      CAQ    3 CAJ  CAH  CAR
CONECT      CAH    3 CAQ  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAR    3 CAQ  CAI  NAN
CONECT      NAN    3 CAP  CAR HNAN
CONECT     HOAD    1 OAD
CONECT      HAV    1 CAV
CONECT      HAW    1 CAW
CONECT     HOAE    1 OAE
CONECT      HAU    1 CAU
CONECT     HOAC    1 OAC
CONECT      HAS    1 CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAM    1 NAM
CONECT      HAT    1 CAT
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT     HNAL    1 NAL
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAN    1 NAN
END   
HET    ZX7             44
HETNAM     ZX7 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin
HETNAM   2 ZX7 -2-yl]methyl}-1H-indole-2-carboxamide
FORMUL      ZX7    C16 H21 N3 O4

RESIDUE   ZX8     43
CONECT      CAJ    3 CAQ  CAP  HAJ
CONECT      CAQ    3 CAJ  CAH  CAR
CONECT      CAH    3 CAQ  CAF  HAH
CONECT      CAF    3 CAH  CAG  HAF
CONECT      CAG    3 CAF  CAI  HAG
CONECT      CAI    3 CAG  CAR  HAI
CONECT      CAR    3 CAQ  CAI  OAN
CONECT      OAN    2 CAR  CAP
CONECT      CAP    3 CAJ  OAN  CAO
CONECT      CAO    3 CAP  OAB  NAL
CONECT      OAB    1 CAO
CONECT      NAL    3 CAO  CAK HNAL
CONECT      CAK    4 NAL  CAT  HAK HAKA
CONECT      CAT    4 CAK  NAM  CAV  HAT
CONECT      NAM    3 CAT  CAS HNAM
CONECT      CAS    4 NAM  CAA  CAU  HAS
CONECT      CAA    4 CAS  HAA HAAA HAAB
CONECT      CAU    4 CAS  OAC  CAW  HAU
CONECT      OAC    2 CAU HOAC
CONECT      CAW    4 CAU  OAE  CAV  HAW
CONECT      OAE    2 CAW HOAE
CONECT      CAV    4 CAT  CAW  OAD  HAV
CONECT      OAD    2 CAV HOAD
CONECT      HAJ    1 CAJ
CONECT      HAH    1 CAH
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAI    1 CAI
CONECT     HNAL    1 NAL
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAT    1 CAT
CONECT     HNAM    1 NAM
CONECT      HAS    1 CAS
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAU    1 CAU
CONECT     HOAC    1 OAC
CONECT      HAW    1 CAW
CONECT     HOAE    1 OAE
CONECT      HAV    1 CAV
CONECT     HOAD    1 OAD
END   
HET    ZX8             43
HETNAM     ZX8 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin
HETNAM   2 ZX8 -2-yl]methyl}-1-benzofuran-2-carboxamide
FORMUL      ZX8    C16 H20 N2 O5

RESIDUE   ZX9     56
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAH  CAS  HAJ
CONECT      CAS    3 CAI  CAJ  CAZ
CONECT      CAZ    4 CAS  CAX  CAR  HAZ
CONECT      CAX    4 CAZ  CAM  CAN  HAX
CONECT      CAM    4 CAX  CAK  HAM HAMA
CONECT      CAK    4 CAM  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAN  HAL HALA
CONECT      CAN    4 CAX  CAL  HAN HANA
CONECT      CAR    3 CAZ  OAB  NAP
CONECT      OAB    1 CAR
CONECT      NAP    3 CAR  CAO HNAP
CONECT      CAO    4 NAP  CAY  HAO HAOA
CONECT      CAY    4 CAO  NAQ  CAW  HAY
CONECT      NAQ    3 CAY  CAT HNAQ
CONECT      CAT    4 NAQ  CAA  CAU  HAT
CONECT      CAA    4 CAT  HAA HAAA HAAB
CONECT      CAU    4 CAT  OAC  CAV  HAU
CONECT      OAC    2 CAU HOAC
CONECT      CAV    4 CAU  OAD  CAW  HAV
CONECT      OAD    2 CAV HOAD
CONECT      CAW    4 CAY  CAV  OAE  HAW
CONECT      OAE    2 CAW HOAE
CONECT      HAI    1 CAI
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT      HAZ    1 CAZ
CONECT      HAX    1 CAX
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAY    1 CAY
CONECT     HNAQ    1 NAQ
CONECT      HAT    1 CAT
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAU    1 CAU
CONECT     HOAC    1 OAC
CONECT      HAV    1 CAV
CONECT     HOAD    1 OAD
CONECT      HAW    1 CAW
CONECT     HOAE    1 OAE
END   
HET    ZX9             56
HETNAM     ZX9 (2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5-
HETNAM   2 ZX9 trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide
FORMUL      ZX9    C20 H30 N2 O4

RESIDUE   ZXA     33
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    3 CAA  OAC  NAH
CONECT      OAC    1 CAJ
CONECT      NAH    3 CAJ  CAG HNAH
CONECT      CAG    4 NAH  CAL  HAG HAGA
CONECT      CAL    4 CAG  NAI  CAN  HAL
CONECT      NAI    3 CAL  CAK HNAI
CONECT      CAK    4 NAI  CAB  CAM  HAK
CONECT      CAB    4 CAK  HAB HABA HABB
CONECT      CAM    4 CAK  OAD  CAO  HAM
CONECT      OAD    2 CAM HOAD
CONECT      CAO    4 CAM  OAF  CAN  HAO
CONECT      OAF    2 CAO HOAF
CONECT      CAN    4 CAL  CAO  OAE  HAN
CONECT      OAE    2 CAN HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT     HNAH    1 NAH
CONECT      HAG    1 CAG
CONECT     HAGA    1 CAG
CONECT      HAL    1 CAL
CONECT     HNAI    1 NAI
CONECT      HAK    1 CAK
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAM    1 CAM
CONECT     HOAD    1 OAD
CONECT      HAO    1 CAO
CONECT     HOAF    1 OAF
CONECT      HAN    1 CAN
CONECT     HOAE    1 OAE
END   
HET    ZXA             33
HETNAM     ZXA N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin
HETNAM   2 ZXA -2-yl]methyl}acetamide
FORMUL      ZXA    C9 H18 N2 O4

RESIDUE   ZXB     33
CONECT      CAG    3 CAE  CAL  HAG
CONECT      CAE    3 CAG  CAD  HAE
CONECT      CAD    3 CAE  CAF  HAD
CONECT      CAF    3 CAD  CAH  HAF
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAL    3 CAG  CAH  CAJ
CONECT      CAJ    4 CAL  CAP  HAJ HAJA
CONECT      CAP    4 CAJ  NAK  CAO  HAP
CONECT      NAK    3 CAP  CAI HNAK
CONECT      CAI    4 NAK  CAM  HAI HAIA
CONECT      CAM    4 CAI  OAA  CAN  HAM
CONECT      OAA    2 CAM HOAA
CONECT      CAN    4 CAM  OAB  CAO  HAN
CONECT      OAB    2 CAN HOAB
CONECT      CAO    4 CAP  CAN  OAC  HAO
CONECT      OAC    2 CAO HOAC
CONECT      HAG    1 CAG
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAP    1 CAP
CONECT     HNAK    1 NAK
CONECT      HAI    1 CAI
CONECT     HAIA    1 CAI
CONECT      HAM    1 CAM
CONECT     HOAA    1 OAA
CONECT      HAN    1 CAN
CONECT     HOAB    1 OAB
CONECT      HAO    1 CAO
CONECT     HOAC    1 OAC
END   
HET    ZXB             33
HETNAM     ZXB (2S,3R,4S,5R)-2-benzylpiperidine-3,4,5-triol
FORMUL      ZXB    C12 H17 N1 O3

RESIDUE   ZXD     29
CONECT      CAA    4 CAH  HAA HAAA HAAB
CONECT      CAH    4 CAA  CAB  CAL  HAH
CONECT      CAB    4 CAH  HAB HABA HABB
CONECT      CAL    4 CAH  NAG  CAK  HAL
CONECT      NAG    3 CAL  CAF HNAG
CONECT      CAF    4 NAG  CAI  HAF HAFA
CONECT      CAI    4 CAF  OAC  CAJ  HAI
CONECT      OAC    2 CAI HOAC
CONECT      CAJ    4 CAI  OAD  CAK  HAJ
CONECT      OAD    2 CAJ HOAD
CONECT      CAK    4 CAL  CAJ  OAE  HAK
CONECT      OAE    2 CAK HOAE
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAH    1 CAH
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAL    1 CAL
CONECT     HNAG    1 NAG
CONECT      HAF    1 CAF
CONECT     HAFA    1 CAF
CONECT      HAI    1 CAI
CONECT     HOAC    1 OAC
CONECT      HAJ    1 CAJ
CONECT     HOAD    1 OAD
CONECT      HAK    1 CAK
CONECT     HOAE    1 OAE
END   
HET    ZXD             29
HETNAM     ZXD (2S,3R,4S,5R)-2-(1-methylethyl)piperidine-3,4,5-triol
FORMUL      ZXD    C8 H17 N1 O3

RESIDUE   ZXG     37
CONECT      CAA    4 CAX  HAA HAAA HAAB
CONECT      CAB    4 CAX  HAB HABA HABB
CONECT      OAC    1 SAY
CONECT      OAD    1 SAY
CONECT      OAE    2 CAT HOAE
CONECT      OAF    2 SAY HOAF
CONECT     BRAG    1 CAP
CONECT     BRAH    1 CAQ
CONECT     BRAI    1 CAR
CONECT     BRAJ    1 CAS
CONECT      CAK    3 CAP  CAU  HAK
CONECT      CAL    3 CAQ  CAU  HAL
CONECT      CAM    3 CAR  CAV  HAM
CONECT      CAN    3 CAS  CAV  HAN
CONECT      OAO    2 CAW  SAY
CONECT      CAP    3BRAG  CAK  CAT
CONECT      CAQ    3BRAH  CAL  CAT
CONECT      CAR    3BRAI  CAM  CAW
CONECT      CAS    3BRAJ  CAN  CAW
CONECT      CAT    3 OAE  CAP  CAQ
CONECT      CAU    3 CAK  CAL  CAX
CONECT      CAV    3 CAM  CAN  CAX
CONECT      CAW    3 OAO  CAR  CAS
CONECT      CAX    4 CAA  CAB  CAU  CAV
CONECT      SAY    4 OAC  OAD  OAF  OAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAE    1 OAE
CONECT     HOAF    1 OAF
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
END   
HET    ZXG             37
HETNAM     ZXG 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-
HETNAM   2 ZXG yl]phenyl hydrogen sulfate
FORMUL      ZXG    C15 H12 Br4 O5 S1

RESIDUE   ZXZ     24
CONECT      C1     3 C2   C6   H1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   N10
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      C7     3 C2   C8   C11
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   N10  O13
CONECT      N10    3 C3   C9   C12
CONECT      C11    4 C7   H11 H11A H11B
CONECT      C12    4 N10  H12 H12A H12B
CONECT      O13    1 C9
CONECT      H1     1 C1
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT     H11B    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
END   
HET    ZXZ             24
HETNAM     ZXZ 1,4-dimethylquinolin-2(1H)-one
FORMUL      ZXZ    C11 H11 N1 O1

RESIDUE   ZY0     79
CONECT      C1     3 C2   C6   C9
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N27
CONECT      C6     3 C1   C5   N1
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C18  C22
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C38 H171 H172
CONECT      C18    3 C14  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      C9     3 C1   C33  C13
CONECT      C24    4 C25  C28 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N27  O1
CONECT      N27    3 C5   C26  C28
CONECT      C28    4 C24  N27 H281 H282
CONECT      O1     1 C26
CONECT      C30    3 N1   C13  H30
CONECT      N1     2 C6   C30
CONECT      C32    4 C33 H321 H322 H323
CONECT      C33    4 C9   C32 H331 H332
CONECT      C34    3 C35  C39  C8
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C17  C37  C39
CONECT      C39    3 C34  C38  H39
CONECT      C8     4 C34  F3   F1   F2
CONECT      F3     1 C8
CONECT      F1     1 C8
CONECT      F2     1 C8
CONECT      C13    3 C9   C30  HA
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT      HA     1 C13
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT      H30    1 C30
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    ZY0             79
HETNAM     ZY0 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BE
HETNAM   2 ZY0 NZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUIN
HETNAM   3 ZY0 OLINE-6-CARBOXAMIDE
FORMUL      ZY0    C34 H35 F3 N4 O3

RESIDUE   ZY1     80
CONECT      C69    4 C68 H691 H692 H693
CONECT      C68    4 C69  C58 H681 H682
CONECT      C58    3 C68  C57  C12
CONECT      C57    3 C58  N56  H57
CONECT      N56    3 C57  C62  C11
CONECT      C62    4 N56  C61 H621 H622
CONECT      C61    4 C62  S60 H611 H612
CONECT      S60    4 C61  O80  O79  N59
CONECT      O80    1 S60
CONECT      O79    1 S60
CONECT      N59    3 S60  C75  C10
CONECT      C75    4 N59 H751 H752 H753
CONECT      C10    3 N59  C9   C11
CONECT      C9     3 C10  C8   H9
CONECT      C8     3 C9   C13  C1
CONECT      C13    3 C8   C12  H13
CONECT      C12    3 C58  C13  C11
CONECT      C11    3 N56  C10  C12
CONECT      C1     3 C8   O7   N2
CONECT      O7     1 C1
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C5   C4   H3
CONECT      C5     4 C3   C14 H51C H52C
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      O47    2 C48  C43
CONECT      C4     4 C3   O21  C6   H4
CONECT      C48    4 O47 H481 H482 H483
CONECT      O21    2 C4   H21
CONECT      C6     4 C4   N20 H61C H62C
CONECT      N20    3 C6   C37  H20
CONECT      C37    4 N20  C39 H371 H372
CONECT      C39    3 C37  C42  C46
CONECT      C42    3 C39  C43  H42
CONECT      C43    3 O47  C42  C44
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C39  C45  H46
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H21    1 O21
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H42    1 C42
CONECT      H46    1 C46
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT      H57    1 C57
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
CONECT      H4     1 C4
END   
HET    ZY1             80
HETNAM     ZY1 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino
HETNAM   2 ZY1 ]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadia
HETNAM   3 ZY1 zepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
FORMUL      ZY1    C32 H38 N4 O5 S1

RESIDUE   ZY2     84
CONECT      C1     3 N2   O7   C8
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C6   O21  H4
CONECT      C5     4 C3   C14 H51C H52C
CONECT      C6     4 C4   N20 H61C H62C
CONECT      O7     1 C1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N59
CONECT      C11    3 C10  C12  N56
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C37  H20
CONECT      O21    2 C4   H21
CONECT      C37    4 N20  C39 H371 H372
CONECT      C39    3 C37  C42  C46
CONECT      C42    3 C39  C43  H42
CONECT      C43    3 C42  C44  O47
CONECT      C44    3 C43  C45  H44
CONECT      C45    3 C44  C46  H45
CONECT      C46    3 C39  C45  H46
CONECT      O47    2 C43  C48
CONECT      C48    4 O47 H481 H482 H483
CONECT      N56    3 C11  C62  C2
CONECT      C57    4 N1   C2  H571 H572
CONECT      N1     3 C12  C57  C68
CONECT      N59    3 C10  S60  C75
CONECT      S60    4 N59  C61  O79  O80
CONECT      C61    4 S60  C62 H611 H612
CONECT      C62    4 N56  C61 H621 H622
CONECT      C68    4 N1   C69 H681 H682
CONECT      C69    4 C68 H691 H692 H693
CONECT      C75    4 N59 H751 H752 H753
CONECT      O79    1 S60
CONECT      O80    1 S60
CONECT      C2     4 N56  C57 H221 H222
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      H21    1 O21
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT     H371    1 C37
CONECT     H372    1 C37
CONECT      H42    1 C42
CONECT      H46    1 C46
CONECT      H44    1 C44
CONECT      H45    1 C45
CONECT     H481    1 C48
CONECT     H482    1 C48
CONECT     H483    1 C48
CONECT     H621    1 C62
CONECT     H622    1 C62
CONECT     H221    1 C2
CONECT     H222    1 C2
CONECT     H571    1 C57
CONECT     H572    1 C57
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H751    1 C75
CONECT     H752    1 C75
CONECT     H753    1 C75
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
END   
HET    ZY2             84
HETNAM     ZY2 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO
HETNAM   2 ZY2 ]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2
HETNAM   3 ZY2 ,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,
HETNAM   4 ZY2 2-DIOXIDE
FORMUL      ZY2    C32 H41 N5 O5 S1

RESIDUE   ZY3     81
CONECT      O3     1 C13
CONECT      C13    3 O3   C5   N3
CONECT      C5     3 C13  C6   C4
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C12  N2
CONECT      C12    3 C7   C11  C3
CONECT      C11    4 C12  C10 H111 H112
CONECT      C10    4 C11  C9  H101 H102
CONECT      C9     4 C10  S   H91C H92C
CONECT      S      4 C9   O1   O2   N2
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N2     3 C7   S    C8
CONECT      C8     4 N2  H81C H82C H83C
CONECT      C4     3 C5   C3   H4
CONECT      C3     3 C12  C4   N1
CONECT      N1     3 C3   C2   H1
CONECT      C2     4 N1   C1  H21C H22C
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N3     3 C13  C14  H3
CONECT      C14    4 N3   C15  C22  H14
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    3 C15  C21  C17
CONECT      C21    3 C16  C20  H21
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  C18  H19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C16  C18  H17
CONECT      C22    4 C14  O4   C23  H22
CONECT      O4     2 C22  HA
CONECT      C23    4 C22  N4  H231 H232
CONECT      N4     3 C23  C24  HB
CONECT      C24    4 N4   C25 H241 H242
CONECT      C25    3 C24  C31  C26
CONECT      C31    3 C25  C29  H31
CONECT      C29    3 C31  O5   C28
CONECT      O5     2 C29  C30
CONECT      C30    4 O5  H301 H302 H303
CONECT      C28    3 C29  C27  H28
CONECT      C27    3 C28  C26  H27
CONECT      C26    3 C25  C27  H26
CONECT      H3     1 N3
CONECT      H6     1 C6
CONECT      H4     1 C4
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H91C    1 C9
CONECT     H92C    1 C9
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H1     1 N1
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H22    1 C22
CONECT      H21    1 C21
CONECT      H17    1 C17
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      HA     1 O4
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT      HB     1 N4
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT      H31    1 C31
CONECT      H26    1 C26
CONECT      H28    1 C28
CONECT     H301    1 C30
CONECT     H302    1 C30
CONECT     H303    1 C30
CONECT      H27    1 C27
END   
HET    ZY3             81
HETNAM     ZY3 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO
HETNAM   2 ZY3 ]PROPYL}-6-(ETHYLAMINO)-1-METHYL-1,3,4,5-TETRAHYDRO-2,1
HETNAM   3 ZY3 -BENZOTHIAZEPINE-8-CARBOXAMIDE 2,2-DIOXIDE
FORMUL      ZY3    C31 H40 N4 O5 S1

RESIDUE   ZY4     78
CONECT      C1     3 N2   O7   C8
CONECT      N2     3 C1   C3   H2
CONECT      C3     4 N2   C4   C5   H3
CONECT      C4     4 C3   C6   O21  O2
CONECT      C5     4 C3   C14 H51C H52C
CONECT      C6     4 C4   N20 H61C H62C
CONECT      O7     1 C1
CONECT      C8     3 C1   C9   C13
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  N59
CONECT      C11    3 C10  C12  C7
CONECT      C12    3 C11  C13  N1
CONECT      C13    3 C8   C12  H13
CONECT      C14    3 C5   C15  C19
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C17  H16
CONECT      C17    3 C16  C18  H17
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C14  C18  H19
CONECT      N20    3 C6   C39  H20
CONECT      O21    2 C4   HB
CONECT      C39    4 N20  C42  C46  H39
CONECT      C42    4 C39  C43 H421 H422
CONECT      C43    4 C42  O1  H431 H432
CONECT      O1     2 C43  C45
CONECT      C45    4 O1   C46 H451 H452
CONECT      C46    4 C39  C45 H461 H462
CONECT      C7     3 C11  C57  C20
CONECT      C57    3 C7   N1   H57
CONECT      N1     3 C12  C57  C68
CONECT      N59    3 C10  S60  C2
CONECT      S60    4 N59  C61  O79  O80
CONECT      C61    4 S60  C20 H611 H612
CONECT      C68    4 N1   C69 H681 H682
CONECT      C69    4 C68 H691 H692 H693
CONECT      O79    1 S60
CONECT      O80    1 S60
CONECT      C20    4 C7   C61 H201 H202
CONECT      O2     2 C4   HA
CONECT      C2     4 N59 H21C H22C H23C
CONECT      H2     1 N2
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT      HA     1 O2
CONECT      HB     1 O21
CONECT      H20    1 N20
CONECT      H9     1 C9
CONECT      H13    1 C13
CONECT      H15    1 C15
CONECT      H19    1 C19
CONECT      H16    1 C16
CONECT      H17    1 C17
CONECT      H18    1 C18
CONECT      H39    1 C39
CONECT     H421    1 C42
CONECT     H422    1 C42
CONECT     H461    1 C46
CONECT     H462    1 C46
CONECT     H431    1 C43
CONECT     H432    1 C43
CONECT     H451    1 C45
CONECT     H452    1 C45
CONECT      H57    1 C57
CONECT     H201    1 C20
CONECT     H202    1 C20
CONECT     H681    1 C68
CONECT     H682    1 C68
CONECT     H21C    1 C2
CONECT     H22C    1 C2
CONECT     H23C    1 C2
CONECT     H611    1 C61
CONECT     H612    1 C61
CONECT     H691    1 C69
CONECT     H692    1 C69
CONECT     H693    1 C69
END   
HET    ZY4             78
HETNAM     ZY4 N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4
HETNAM   2 ZY4 -YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,
HETNAM   3 ZY4 2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE
FORMUL      ZY4    C29 H38 N4 O6 S1

RESIDUE   ZY5     40
CONECT      C7     3 C4   C8   H7
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   O21  C2
CONECT      O21    2 C3   C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O20
CONECT      O20    2 C1   H20
CONECT      C8     3 C7   C13  C9
CONECT      C13    4 C8   C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    2 C11  C9
CONECT      C9     3 C8   N10  C14
CONECT      C14    3 C9   C19  C15
CONECT      C19    3 C14  N18  H19
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      H7     1 C7
CONECT      H5     1 C5
CONECT      H2     1 C2
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H6     1 C6
CONECT      H20    1 O20
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H19    1 C19
CONECT      H15    1 C15
CONECT      H17    1 C17
CONECT      H16    1 C16
END   
HET    ZY5             40
HETNAM     ZY5 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-
HETNAM   2 ZY5 3-METHOXYPHENOL
FORMUL      ZY5    C18 H18 N2 O2

RESIDUE   ZY6     42
CONECT      CAE    3 CAC  CAQ  HAE
CONECT      CAC    3 CAE  CAB  HAC
CONECT      CAB    3 CAC  CAD  HAB
CONECT      CAD    3 CAB  CAF  HAD
CONECT      CAF    3 CAD  CAQ  HAF
CONECT      CAQ    3 CAE  CAF  CAR
CONECT      CAR    3 CAQ  CAG  CAS
CONECT      CAG    3 CAR  NAN  HAG
CONECT      NAN    2 CAG  CAU
CONECT      CAU    3 NAN  NAO  CAT
CONECT      NAO    3 CAU  NAM  HAO
CONECT      NAM    2 NAO  CAH
CONECT      CAH    3 NAM  CAT  HAH
CONECT      CAT    3 CAU  CAH  CAS
CONECT      CAS    3 CAR  CAT  NAV
CONECT      NAV    3 CAS  CAL  CAK
CONECT      CAL    4 NAV  CAW HAL1 HAL2
CONECT      CAK    4 NAV  CAJ HAK1 HAK2
CONECT      CAJ    4 CAK  OAP HAJ1 HAJ2
CONECT      OAP    2 CAJ  CAW
CONECT      CAW    4 CAL  OAP  CAI  HAW
CONECT      CAI    4 CAW  NAA HAI1 HAI2
CONECT      NAA    3 CAI HAA1 HAA2
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAB    1 CAB
CONECT      HAD    1 CAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAO    1 NAO
CONECT      HAH    1 CAH
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT      HAW    1 CAW
CONECT     HAJ1    1 CAJ
CONECT     HAJ2    1 CAJ
CONECT     HAI1    1 CAI
CONECT     HAI2    1 CAI
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    ZY6             42
HETNAM     ZY6 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morp
HETNAM   2 ZY6 holin-2-yl]methanamine
FORMUL      ZY6    C17 H19 N5 O1

RESIDUE   ZY7     43
CONECT      C7     3 C4   C8   H7
CONECT      C4     3 C7   C3   C5
CONECT      C3     3 C4   O21  C2
CONECT      O21    2 C3   C22
CONECT      C22    4 O21 H221 H222 H223
CONECT      C2     3 C3   C1   H2
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C1   H6
CONECT      C1     3 C2   C6   O20
CONECT      O20    2 C1   C23
CONECT      C8     3 C7   C13  C9
CONECT      C13    4 C8   C12 H131 H132
CONECT      C12    4 C13  C11 H121 H122
CONECT      C11    4 C12  N10 H111 H112
CONECT      N10    2 C11  C9
CONECT      C9     3 C8   N10  C14
CONECT      C14    3 C9   C19  C15
CONECT      C19    3 C14  N18  H19
CONECT      N18    2 C19  C17
CONECT      C17    3 N18  C16  H17
CONECT      C16    3 C17  C15  H16
CONECT      C15    3 C14  C16  H15
CONECT      C23    4 O20 H231 H232 H233
CONECT      H7     1 C7
CONECT     H221    1 C22
CONECT     H222    1 C22
CONECT     H223    1 C22
CONECT      H2     1 C2
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H19    1 C19
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT      H15    1 C15
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H233    1 C23
END   
HET    ZY7             43
HETNAM     ZY7 (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRA
HETNAM   2 ZY7 HYDRO-2,3'-BIPYRIDINE
FORMUL      ZY7    C19 H20 N2 O2

RESIDUE   ZYA     52
CONECT      C1     3 O1   O2   N1
CONECT      O1     1 C1
CONECT      O2     2 C1   C2
CONECT      C2     4 O2   C3   H21  H22
CONECT      C3     3 C2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   H8
CONECT      N1     3 C1   CA1  HN1
CONECT      CA1    4 N1   C    CB1  HA1
CONECT      C      3 CA1  O    N2
CONECT      O      1 C
CONECT      CB1    4 CA1  CG  HB11 HB12
CONECT      CG     3 CB1  CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  HD2
CONECT      CE1    3 CD1  CZ   HE1
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  OH
CONECT      OH     2 CZ   HO
CONECT      N2     3 C    CA2  HN2
CONECT      CA2    4 N2   CT   CB2  HA2
CONECT      CT     3 CA2  OT   CM
CONECT      OT     1 CT
CONECT      CB2    4 CA2 HB21 HB22 HB23
CONECT      CM     4 CT   F1   HM1  HM2
CONECT      F1     1 CM
CONECT      H21    1 C2
CONECT      H22    1 C2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      HN1    1 N1
CONECT      HA1    1 CA1
CONECT     HB11    1 CB1
CONECT     HB12    1 CB1
CONECT      HD1    1 CD1
CONECT      HD2    1 CD2
CONECT      HE1    1 CE1
CONECT      HE2    1 CE2
CONECT      HO     1 OH
CONECT      HN2    1 N2
CONECT      HA2    1 CA2
CONECT     HB21    1 CB2
CONECT     HB22    1 CB2
CONECT     HB23    1 CB2
CONECT      HM1    1 CM
CONECT      HM2    1 CM
END   
HET    ZYA             52
HETSYN     ZYA Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-4-fluoro-3-oxobuta
HETSYN   2 ZYA n-2-yl]-L-tyrosinamide
HETNAM     ZYA BENZOYL-TYROSINE-ALANINE-FLUORO-METHYL KETONE
FORMUL      ZYA    C21 H23 F1 N2 O5

RESIDUE   ZYC     30
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAB    4 OAK  HAB HABA HABB
CONECT      OAC    1 CAM
CONECT      OAD    2 CAO HOAD
CONECT      CAE    3 CAF  CAM  HAE
CONECT      CAF    3 CAE  CAN  HAF
CONECT      CAG    3 CAH  CAN  HAG
CONECT      CAH    3 CAG  CAO  HAH
CONECT      CAI    3 CAN  CAP  HAI
CONECT      CAJ    4 CAA  OAL  HAJ HAJA
CONECT      OAK    2 CAB  CAP
CONECT      OAL    2 CAJ  CAM
CONECT      CAM    3 OAC  CAE  OAL
CONECT      CAN    3 CAF  CAG  CAI
CONECT      CAO    3 OAD  CAH  CAP
CONECT      CAP    3 CAI  OAK  CAO
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAD    1 OAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
END   
HET    ZYC             30
HETSYN     ZYC ethyl ferulate
HETNAM     ZYC ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
FORMUL      ZYC    C12 H14 O4

RESIDUE   ZYD     74
CONECT      C1     4 O1   C2   C10  H1
CONECT      O1     2 C1   HO1
CONECT      C2     4 C1   C3   H2   H2A
CONECT      O2     2 C3   HO2
CONECT      C3     4 C2   O2   C4   H3
CONECT      O3     2 C25  HO3
CONECT      C4     4 C3   C5   H4   H4A
CONECT      C5     3 C4   C6   C10
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C7   C9   C14
CONECT      C9     4 C8   C11  H9   H9A
CONECT      C10    3 C1   C5   C19
CONECT      C11    4 C9   C12  H11 H11A
CONECT      C12    4 C11  C13  H12 H12A
CONECT      C13    4 C12  C14  C17  C18
CONECT      C14    4 C8   C13  C15  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C13  C16  H17 H17A
CONECT      C18    4 C13  C20  H18 H18A
CONECT      C19    3 C10  H19 H19A
CONECT      C20    4 C18  C21  H20 H20A
CONECT      C21    4 C20  C22  H21 H21A
CONECT      C22    4 C21  C23  H22 H22A
CONECT      C23    4 C22  C24  H23 H23A
CONECT      C24    4 C23  C25  H24 H24A
CONECT      C25    4 O3   C24  C26  C27
CONECT      C26    4 C25  H26 H26A H26B
CONECT      C27    4 C25  H27 H27A H27B
CONECT      H1     1 C1
CONECT      HO1    1 O1
CONECT      H2     1 C2
CONECT      H2A    1 C2
CONECT      HO2    1 O2
CONECT      H3     1 C3
CONECT      HO3    1 O3
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H11    1 C11
CONECT     H11A    1 C11
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
CONECT      H19    1 C19
CONECT     H19A    1 C19
CONECT      H20    1 C20
CONECT     H20A    1 C20
CONECT      H21    1 C21
CONECT     H21A    1 C21
CONECT      H22    1 C22
CONECT     H22A    1 C22
CONECT      H23    1 C23
CONECT     H23A    1 C23
CONECT      H24    1 C24
CONECT     H24A    1 C24
CONECT      H26    1 C26
CONECT     H26A    1 C26
CONECT     H26B    1 C26
CONECT      H27    1 C27
CONECT     H27A    1 C27
CONECT     H27B    1 C27
END   
HET    ZYD             74
HETNAM     ZYD (1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methylo
HETNAM   2 ZYD ctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methyli
HETNAM   3 ZYD denecyclohexane-1,3-diol
FORMUL      ZYD    C27 H44 O3

RESIDUE   ZYE     79
CONECT      C1     3 C2   C6   N23
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   C7
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   N27
CONECT      C6     3 C1   C5   C31
CONECT      C7     3 C3   N8   O9
CONECT      N8     3 C7   C10  H8
CONECT      O9     1 C7
CONECT      C10    4 N8   C11  C12  H10
CONECT      C11    4 C10  C14 H111 H112
CONECT      C12    4 C10  O13  C15  H12
CONECT      O13    2 C12  H13
CONECT      C14    3 C11  C18  C22
CONECT      C15    4 C12  N16 H151 H152
CONECT      N16    3 C15  C17  H16
CONECT      C17    4 N16  C38 H171 H172
CONECT      C18    3 C14  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C14  C21  H22
CONECT      N23    3 C1   C30  C33
CONECT      C24    4 C25  C28 H241 H242
CONECT      C25    4 C24  C26 H251 H252
CONECT      C26    3 C25  N27  O29
CONECT      N27    3 C5   C26  C28
CONECT      C28    4 C24  N27 H281 H282
CONECT      O29    1 C26
CONECT      C30    3 N23  C31  H30
CONECT      C31    3 C6   C30  H31
CONECT      C32    4 C33 H321 H322 H323
CONECT      C33    4 N23  C32 H331 H332
CONECT      C34    3 C35  C39  O40
CONECT      C35    3 C34  C36  H35
CONECT      C36    3 C35  C37  H36
CONECT      C37    3 C36  C38  H37
CONECT      C38    3 C17  C37  C39
CONECT      C39    3 C34  C38  H39
CONECT      O40    2 C34  C41
CONECT      C41    4 O40 H411 H412 H413
CONECT      H2     1 C2
CONECT      H4     1 C4
CONECT      H31    1 C31
CONECT      H8     1 N8
CONECT      H10    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT      H12    1 C12
CONECT      H13    1 O13
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H16    1 N16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H30    1 C30
CONECT     H331    1 C33
CONECT     H332    1 C33
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H321    1 C32
CONECT     H322    1 C32
CONECT     H323    1 C32
CONECT      H35    1 C35
CONECT      H39    1 C39
CONECT      H36    1 C36
CONECT      H37    1 C37
CONECT     H411    1 C41
CONECT     H412    1 C41
CONECT     H413    1 C41
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H281    1 C28
CONECT     H282    1 C28
END   
HET    ZYE             79
HETNAM     ZYE N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO
HETNAM   2 ZYE ]PROPYL}-1-ETHYL-4-(2-OXOPYRROLIDIN-1-YL)-1H-INDOLE-6-C
HETNAM   3 ZYE ARBOXAMIDE
FORMUL      ZYE    C33 H38 N4 O4

RESIDUE   ZYF    107
CONECT      O2     2 C3   HO2
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    3 C8   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    3 C18  O20  O21
CONECT      O20    1 C19
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C25  C56  H22
CONECT      C25    4 C22  C27  H25 H25A
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C37  H30
CONECT      C31    4 C30  C32  H31 H31A
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 N35 HO36
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  N43  H42 H42A
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 N43 HO44
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    3 C45  C48  H47
CONECT      C48    3 C47  C49  H48
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      C52    4 C51  C53  H52 H52A
CONECT      C53    4 C52  C54  H53 H53A
CONECT      O53    2 C57 H531
CONECT      C54    4 C53  C55  H54 H54A
CONECT      O54    1 C57
CONECT      C55    4 C54  C57  H55 H55A
CONECT      C56    4 C22  H56 H56A H56B
CONECT      C57    3 O53  O54  C55
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN29    1 N29
CONECT      H30    1 C30
CONECT      H31    1 C31
CONECT     H31A    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO36    1 O36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO44    1 O44
CONECT      H47    1 C47
CONECT      H48    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H54    1 C54
CONECT     H54A    1 C54
CONECT      H55    1 C55
CONECT     H55A    1 C55
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT     H531    1 O53
END   
HET    ZYF            107
HETNAM     ZYF (9Z)-11-{hydroxy[(5S)-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxo
HETNAM   2 ZYF azepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)-
HETNAM   3 ZYF 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbony
HETNAM   4 ZYF l}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid
FORMUL      ZYF    C37 H53 N5 O12

RESIDUE   ZYG    105
CONECT      O2     2 C3   HO2
CONECT      C3     3 O2   C4   C8
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C3   C7   C10
CONECT      C10    3 C8   N11  O14
CONECT      N11    2 C10  C12
CONECT      C12    4 N11  C13  C15  H12
CONECT      C13    4 C12  O14  H13 H13A
CONECT      O14    2 C10  C13
CONECT      C15    3 C12  O16  N17
CONECT      O16    1 C15
CONECT      N17    3 C15  C18 HN17
CONECT      C18    4 N17  C19  C39  H18
CONECT      C19    4 C18  O20  O21  H19
CONECT      O20    2 C19 H521
CONECT      O21    2 C19  C22
CONECT      C22    4 O21  C25  C56  H22
CONECT      C25    4 C22  C27  H25 H25A
CONECT      C27    3 C25  O28  N29
CONECT      O28    1 C27
CONECT      N29    3 C27  C30 HN29
CONECT      C30    4 N29  C31  C37 H522
CONECT      C31    4 C30  C32  H31 H532
CONECT      C32    4 C31  C33  H32 H32A
CONECT      C33    4 C32  C34  H33 H33A
CONECT      C34    4 C33  N35  H34 H34A
CONECT      N35    3 C34  O36  C37
CONECT      O36    2 N35 HO36
CONECT      C37    3 C30  N35  O38
CONECT      O38    1 C37
CONECT      C39    4 C18  C40  H39 H39A
CONECT      C40    4 C39  C41  H40 H40A
CONECT      C41    4 C40  C42  H41 H41A
CONECT      C42    4 C41  N43  H42 H42A
CONECT      N43    3 C42  O44  C45
CONECT      O44    2 N43 HO44
CONECT      C45    3 N43  O46  C47
CONECT      O46    1 C45
CONECT      C47    4 C45  C48  H47 H47A
CONECT      C48    4 C47  C49  H48 H48A
CONECT      C49    4 C48  C50  H49 H49A
CONECT      C50    4 C49  C51  H50 H50A
CONECT      C51    4 C50  C52  H51 H51A
CONECT      O51    2 C54 H531
CONECT      C52    4 C51  C53  H52 H52A
CONECT      O52    1 C54
CONECT      C53    4 C52  C54  H53 H53A
CONECT      C54    3 O51  O52  C53
CONECT      C56    4 C22  H56 H56A H56B
CONECT      HO2    1 O2
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT     HN17    1 N17
CONECT      H18    1 C18
CONECT      H19    1 C19
CONECT      H22    1 C22
CONECT      H25    1 C25
CONECT     H25A    1 C25
CONECT     HN29    1 N29
CONECT      H31    1 C31
CONECT      H32    1 C32
CONECT     H32A    1 C32
CONECT      H33    1 C33
CONECT     H33A    1 C33
CONECT      H34    1 C34
CONECT     H34A    1 C34
CONECT     HO36    1 O36
CONECT      H39    1 C39
CONECT     H39A    1 C39
CONECT      H40    1 C40
CONECT     H40A    1 C40
CONECT      H41    1 C41
CONECT     H41A    1 C41
CONECT      H42    1 C42
CONECT     H42A    1 C42
CONECT     HO44    1 O44
CONECT      H47    1 C47
CONECT     H47A    1 C47
CONECT      H48    1 C48
CONECT     H48A    1 C48
CONECT      H49    1 C49
CONECT     H49A    1 C49
CONECT      H50    1 C50
CONECT     H50A    1 C50
CONECT      H51    1 C51
CONECT     H51A    1 C51
CONECT      H52    1 C52
CONECT     H52A    1 C52
CONECT      H53    1 C53
CONECT     H53A    1 C53
CONECT      H56    1 C56
CONECT     H56A    1 C56
CONECT     H56B    1 C56
CONECT     H521    1 O20
CONECT     H531    1 O51
CONECT     H522    1 C30
CONECT     H532    1 C31
END   
HET    ZYG            105
HETNAM     ZYG 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(1S)-3-{[(3S)-1-hydrox
HETNAM   2 ZYG y-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-(
HETNAM   3 ZYG {[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]
HETNAM   4 ZYG carbonyl}amino)hexyl]amino}-9-oxononanoic acid
FORMUL      ZYG    C35 H53 N5 O12

RESIDUE   ZYH     63
CONECT      O01    1 C02
CONECT      C02    3 O01  C03  N18
CONECT      C03    3 C02  C04  C11
CONECT      C04    3 C03  C05 H041
CONECT      C05    3 C04  C06 H051
CONECT      C06    3 C05  N07  C10
CONECT      N07    2 C06  C08
CONECT      C08    3 N07  O09  C12
CONECT      O09    2 C08  C10
CONECT      C10    3 C06  O09  C11
CONECT      C11    3 C03  C10 H111
CONECT      C12    4 C08  C13  C17 H121
CONECT      C13    4 C12  C14 H131 H132
CONECT      C14    4 C13  C15 H141 H142
CONECT      C15    4 C14  C16 H151 H152
CONECT      C16    4 C15  C17 H161 H162
CONECT      C17    4 C12  C16 H171 H172
CONECT      N18    3 C02  C19  C21
CONECT      C19    4 N18  C20 H191 H192
CONECT      C20    4 C19  C21  N22 H201
CONECT      C21    4 N18  C20 H211 H212
CONECT      N22    3 C20  C23  C27
CONECT      C23    4 N22  C24 H231 H232
CONECT      C24    4 C23  N25 H241 H242
CONECT      N25    3 C24  C26  C28
CONECT      C26    4 N25  C27 H261 H262
CONECT      C27    4 N22  C26 H271 H272
CONECT      C28    3 N25  N29  N33
CONECT      N29    2 C28  C30
CONECT      C30    3 N29  C31 H301
CONECT      C31    3 C30  C32 H311
CONECT      C32    3 C31  N33 H321
CONECT      N33    2 C28  C32
CONECT     H041    1 C04
CONECT     H051    1 C05
CONECT     H111    1 C11
CONECT     H121    1 C12
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H191    1 C19
CONECT     H192    1 C19
CONECT     H201    1 C20
CONECT     H211    1 C21
CONECT     H212    1 C21
CONECT     H231    1 C23
CONECT     H232    1 C23
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H261    1 C26
CONECT     H262    1 C26
CONECT     H271    1 C27
CONECT     H272    1 C27
CONECT     H301    1 C30
CONECT     H311    1 C31
CONECT     H321    1 C32
END   
HET    ZYH             63
HETNAM     ZYH (2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl
HETNAM   2 ZYH )piperazin-1-yl]azetidin-1-yl}methanone
FORMUL      ZYH    C25 H30 N6 O2

RESIDUE   ZYI     34
CONECT      N1     2 C2   C10
CONECT      C2     3 N1   O3   N11
CONECT      O3     2 C2   C4
CONECT      C4     3 O3   C5   C10
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C5   C7   H6
CONECT      C7     3 C6   CL8  C9
CONECT      CL8    1 C7
CONECT      C9     3 C7   C10  H9
CONECT      C10    3 N1   C4   C9
CONECT      N11    3 C2   C12 HN11
CONECT      C12    3 N11  C13  O19
CONECT      C13    4 C12  C14  H13 H13A
CONECT      C14    4 C13  C15  C18  H14
CONECT      C15    4 C14  C16  H15 H15A
CONECT      C16    4 C15  C17  H16 H16A
CONECT      C17    4 C16  C18  H17 H17A
CONECT      C18    4 C14  C17  H18 H18A
CONECT      O19    1 C12
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT      H9     1 C9
CONECT     HN11    1 N11
CONECT      H13    1 C13
CONECT     H13A    1 C13
CONECT      H14    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT      H17    1 C17
CONECT     H17A    1 C17
CONECT      H18    1 C18
CONECT     H18A    1 C18
END   
HET    ZYI             34
HETNAM     ZYI N-(5-chloro-1,3-benzoxazol-2-yl)-2-cyclopentylacetamide
FORMUL      ZYI    C14 H15 Cl1 N2 O2

RESIDUE   ZYJ     39
CONECT      C      3 O    CA   O51
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      N1     2 O2   C13
CONECT      O2     2 N1   CG
CONECT      C4     4 O4   H4   H4A  H4B
CONECT      O4     2 C4   C7
CONECT      O5     2 C6   C14
CONECT      C6     3 O5   C7   C9
CONECT      C7     3 O4   C6   C10
CONECT      C9     3 C6   C11  H9
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 O2   CB   CD   HG
CONECT      C10    3 C7   C12  H10
CONECT      C11    3 C9   C12  H11
CONECT      C12    3 C10  C11  C13
CONECT      C13    3 N1   C12  H13
CONECT      C14    4 O5   H14 H14A H14B
CONECT      O51    2 C    H18
CONECT      HN     1 N
CONECT      H4     1 C4
CONECT      H4A    1 C4
CONECT      H4B    1 C4
CONECT      H9     1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      H10    1 C10
CONECT      H11    1 C11
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H18    1 O51
END   
HET    ZYJ             39
HETNAM     ZYJ (4R)-4-({[(1E)-(3,4-dimethoxyphenyl)methylidene]amino}o
HETNAM   2 ZYJ xy)-L-proline
FORMUL      ZYJ    C14 H18 N2 O5

RESIDUE   ZYK     40
CONECT      C      3 O    CA   O6
CONECT      N      3 CA   CD   HN
CONECT      O      1 C
CONECT      C1     3 N1   C2   O2
CONECT      N1     3 C1   O1   HN1
CONECT      O1     2 N1   CG
CONECT      C2     3 C1   C3   C4
CONECT      O2     1 C1
CONECT      C3     3 C2   C8   H3
CONECT      O3     2 C6   C7
CONECT      C4     3 C2   C5   H4
CONECT      O4     2 C8   C9
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 O3   C5   C8
CONECT      C7     4 O3   H7   H7A  H7B
CONECT      C8     3 C3   O4   C6
CONECT      C9     4 O4   H9   H9A  H9B
CONECT      CA     4 C    N    CB   HA
CONECT      CB     4 CA   CG   HB   HBA
CONECT      CD     4 N    CG   HD   HDA
CONECT      CG     4 O1   CB   CD   HG
CONECT      O6     2 C    H18
CONECT      HN     1 N
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H5     1 C5
CONECT      H7     1 C7
CONECT      H7A    1 C7
CONECT      H7B    1 C7
CONECT      H9     1 C9
CONECT      H9A    1 C9
CONECT      H9B    1 C9
CONECT      HA     1 CA
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD     1 CD
CONECT      HDA    1 CD
CONECT      HG     1 CG
CONECT      H18    1 O6
END   
HET    ZYK             40
HETSYN     ZYK 3,4-dimethoxybenzamidoxy proline
HETNAM     ZYK (4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-pr
HETNAM   2 ZYK oline
FORMUL      ZYK    C14 H18 N2 O6

RESIDUE   ZYL     48
CONECT      CAA    4 CAL  H1   H2   H3
CONECT      OAB    2 CAS  H4
CONECT      OAC    1 CAX
CONECT      OAD    1 CAS
CONECT      OAE    2 CAV  H5
CONECT      CAF    3 CAG  CAH  H6
CONECT      CAG    3 CAF  CAT  H7
CONECT      CAH    3 CAF  CAU  H8
CONECT      CAI    3 CAJ  CAV  H9
CONECT      CAJ    3 CAI  NAY  H10
CONECT      CAK    3 CAT  CAU  H11
CONECT      CAL    4 CAA  CAM  H12  H13
CONECT      CAM    4 CAL  CAN  H14  H15
CONECT      CAN    4 CAM  CAO  H16  H17
CONECT      CAO    4 CAN  CAP  H18  H19
CONECT      CAP    4 CAO  OAR  H20  H21
CONECT      CAQ    4 CAT  NAY  H22  H23
CONECT      OAR    2 CAP  CAU
CONECT      CAS    3 OAB  OAD  CAW
CONECT      CAT    3 CAG  CAK  CAQ
CONECT      CAU    3 CAH  CAK  OAR
CONECT      CAV    3 OAE  CAI  CAW
CONECT      CAW    3 CAS  CAV  CAX
CONECT      CAX    3 OAC  CAW  NAY
CONECT      NAY    3 CAJ  CAQ  CAX
CONECT      H1     1 CAA
CONECT      H2     1 CAA
CONECT      H3     1 CAA
CONECT      H4     1 OAB
CONECT      H5     1 OAE
CONECT      H6     1 CAF
CONECT      H7     1 CAG
CONECT      H8     1 CAH
CONECT      H9     1 CAI
CONECT      H10    1 CAJ
CONECT      H11    1 CAK
CONECT      H12    1 CAL
CONECT      H13    1 CAL
CONECT      H14    1 CAM
CONECT      H15    1 CAM
CONECT      H16    1 CAN
CONECT      H17    1 CAN
CONECT      H18    1 CAO
CONECT      H19    1 CAO
CONECT      H20    1 CAP
CONECT      H21    1 CAP
CONECT      H22    1 CAQ
CONECT      H23    1 CAQ
END   
HET    ZYL             48
HETNAM     ZYL 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyrid
HETNAM   2 ZYL ine-3-carboxylic acid
FORMUL      ZYL    C19 H23 N1 O5

RESIDUE   ZYM     44
CONECT      OAA    2 CAT HOAA
CONECT      OAB    1 CAU
CONECT      OAC    1 CAT
CONECT      OAD    1 CAV
CONECT      CAE    4 CAU  CAV  HAE HAEA
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAG    3 CAF  CAK  HAG
CONECT      CAH    3 CAF  CAL  HAH
CONECT      CAI    3 CAJ  CAM  HAI
CONECT      CAJ    3 CAI  CAW  HAJ
CONECT      CAK    3 CAG  CAX  HAK
CONECT      CAL    3 CAH  CAX  HAL
CONECT      CAM    3 CAI  CAY  HAM
CONECT      CAN    3 CAW  CAY  HAN
CONECT      CAO    4 CAP  CAQ  HAO HAOA
CONECT      CAP    4 CAO  NAR  HAP HAPA
CONECT      CAQ    4 CAO  CAW  HAQ HAQA
CONECT      NAR    3 CAP  CAU HNAR
CONECT      OAS    2 CAX  CAY
CONECT      CAT    3 OAA  OAC  CAV
CONECT      CAU    3 OAB  CAE  NAR
CONECT      CAV    3 OAD  CAE  CAT
CONECT      CAW    3 CAJ  CAN  CAQ
CONECT      CAX    3 CAK  CAL  OAS
CONECT      CAY    3 CAM  CAN  OAS
CONECT     HOAA    1 OAA
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAR    1 NAR
END   
HET    ZYM             44
HETNAM     ZYM 2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic 
HETNAM   2 ZYM acid
FORMUL      ZYM    C19 H19 N1 O5

RESIDUE   ZYN     53
CONECT      CAA    4 CBA  HAA HAAA HAAB
CONECT      CAB    4 CBA  HAB HABA HABB
CONECT      CAC    4 NBB  HAC HACA HACB
CONECT      CAD    4 NBB  HAD HADA HADB
CONECT      OAE    1 CAQ
CONECT      OAF    1 CAR
CONECT      OAG    1 CAZ
CONECT      OAH    2 CAV HOAH
CONECT      FAI    1 CAS
CONECT     CLAJ    1 CAU
CONECT      CAK    3 CAL  CAS  HAK
CONECT      CAL    3 CAK  CAT  HAL
CONECT      CAM    3 CAT  CAU  HAM
CONECT      CAN    4 CAO  CAW  HAN HANA
CONECT      CAO    4 CAN  NBC  HAO HAOA
CONECT      CAP    4 CAT  NBC  HAP HAPA
CONECT      CAQ    3 OAE  CAY  NBB
CONECT      CAR    3 OAF  CAX  NBC
CONECT      CAS    3 FAI  CAK  CAU
CONECT      CAT    3 CAL  CAM  CAP
CONECT      CAU    3CLAJ  CAM  CAS
CONECT      CAV    3 OAH  CAX  CAZ
CONECT      CAW    3 CAN  CAX  CAY
CONECT      CAX    3 CAR  CAV  CAW
CONECT      CAY    3 CAQ  CAW  NBD
CONECT      CAZ    3 OAG  CAV  NBD
CONECT      CBA    4 CAA  CAB  NBD  HBA
CONECT      NBB    3 CAC  CAD  CAQ
CONECT      NBC    3 CAO  CAP  CAR
CONECT      NBD    3 CAY  CAZ  CBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HBA    1 CBA
END   
HET    ZYN             53
HETNAM     ZYN 6-(3-chloro-4-fluorobenzyl)-4-hydroxy-N,N-dimethyl-2-(1
HETNAM   2 ZYN -methylethyl)-3,5-dioxo-2,3,5,6,7,8-hexahydro-2,6-napht
HETNAM   3 ZYN hyridine-1-carboxamide
FORMUL      ZYN    C21 H23 Cl1 F1 N3 O4

RESIDUE   ZYO     60
CONECT      NE     3 CAC  CAO  SBJ
CONECT      NF     3 CAN  CAR  CAT
CONECT      NG     3 CAP  CAY  SBJ
CONECT      NH     3 CAQ  NAS  CBA
CONECT      NI     3 CAZ  CBC  CBD
CONECT      CAA    4 CAN  HAA HAAA HAAB
CONECT      CAB    4 CBD  HAB HABA HABB
CONECT      CAC    4 NE   HAC HACA HACB
CONECT      OAD    1 CAT
CONECT      OAE    1 CBA
CONECT      OAF    1 SBJ
CONECT      OAG    1 SBJ
CONECT      OAH    2 CAX HOAH
CONECT      FAI    1 CAU
CONECT     CLAJ    1 CAW
CONECT      CAK    3 CAL  CAU  HAK
CONECT      CAL    3 CAK  CAV  HAL
CONECT      CAM    3 CAV  CAW  HAM
CONECT      CAN    4 NF   CAA  HAN HANA
CONECT      CAO    4 NE   CAP  HAO HAOA
CONECT      CAP    4 NG   CAO  HAP HAPA
CONECT      CAQ    4 NH   CAV  HAQ HAQA
CONECT      CAR    4 NF   CBD  HAR HARA
CONECT      NAS    2 NH   CAY
CONECT      CAT    3 NF   OAD  CAZ
CONECT      CAU    3 FAI  CAK  CAW
CONECT      CAV    3 CAL  CAM  CAQ
CONECT      CAW    3CLAJ  CAM  CAU
CONECT      CAX    3 OAH  CAZ  CBB
CONECT      CAY    3 NG   NAS  CBC
CONECT      CAZ    3 NI   CAT  CAX
CONECT      CBA    3 NH   OAE  CBB
CONECT      CBB    3 CAX  CBA  CBC
CONECT      CBC    3 NI   CAY  CBB
CONECT      CBD    4 NI   CAB  CAR  HBD
CONECT      SBJ    4 NE   NG   OAF  OAG
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAH    1 OAH
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HBD    1 CBD
END   
HET    ZYO             60
HETNAM     ZYO (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-m
HETNAM   2 ZYO ethyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl
HETNAM   3 ZYO )-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin
HETNAM   4 ZYO e-1,9(2H,6H)-dione
FORMUL      ZYO    C22 H24 Cl1 F1 N6 O5 S1

RESIDUE   ZYP     49
CONECT      OAA    1 CAU
CONECT      OAB    1 SBD
CONECT      OAC    1 SBD
CONECT      OAD    2 CAX HOAD
CONECT      FAE    1 CAV
CONECT      CAF    3 CAG  CAL  HAF
CONECT      CAG    3 CAF  NAR  HAG
CONECT      CAH    3 CAJ  CAV  HAH
CONECT      CAI    3 CAK  CAV  HAI
CONECT      CAJ    3 CAH  CAW  HAJ
CONECT      CAK    3 CAI  CAW  HAK
CONECT      CAL    3 CAF  CBA  HAL
CONECT      CAM    4 CAN  CAO  HAM HAMA
CONECT      CAN    4 CAM  CAQ  HAN HANA
CONECT      CAO    4 CAM  NBC  HAO HAOA
CONECT      CAP    4 NAT  CAW  HAP HAPA
CONECT      CAQ    4 CAN  SBD  HAQ HAQA
CONECT      NAR    2 CAG  CBB
CONECT      NAS    2 CAY  CAZ
CONECT      NAT    3 CAP  CAU HNAT
CONECT      CAU    3 OAA  NAT  CAY
CONECT      CAV    3 FAE  CAH  CAI
CONECT      CAW    3 CAJ  CAK  CAP
CONECT      CAX    3 OAD  CAY  CBB
CONECT      CAY    3 NAS  CAU  CAX
CONECT      CAZ    3 NAS  CBA  NBC
CONECT      CBA    3 CAL  CAZ  CBB
CONECT      CBB    3 NAR  CAX  CBA
CONECT      NBC    3 CAO  CAZ  SBD
CONECT      SBD    4 OAB  OAC  CAQ  NBC
CONECT     HOAD    1 OAD
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT     HNAT    1 NAT
END   
HET    ZYP             49
HETNAM     ZYP 5-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-8
HETNAM   2 ZYP -hydroxy-1,6-naphthyridine-7-carboxamide
FORMUL      ZYP    C20 H19 F1 N4 O4 S1

RESIDUE   ZYQ     26
CONECT      CAA    4 CAK HAA1 HAA2 HAA3
CONECT      CAK    3 CAA  OAB  NAI
CONECT      OAB    1 CAK
CONECT      NAI    3 CAK  CAN  HAI
CONECT      CAN    3 NAI  NAG  SAJ
CONECT      NAG    2 CAN  CAM
CONECT      CAM    3 NAG  CAF  CAO
CONECT      CAF    4 CAM  CAD HAF1 HAF2
CONECT      CAD    4 CAF  CAE HAD1 HAD2
CONECT      CAE    4 CAD  NAH HAE1 HAE2
CONECT      NAH    3 CAE  CAL  HAH
CONECT      CAL    3 NAH  OAC  CAO
CONECT      OAC    1 CAL
CONECT      CAO    3 CAM  CAL  SAJ
CONECT      SAJ    2 CAN  CAO
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAI    1 NAI
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAH    1 NAH
END   
HET    ZYQ             26
HETNAM     ZYQ N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEP
HETNAM   2 ZYQ IN-2-YL)ACETAMIDE
FORMUL      ZYQ    C9 H11 N3 O2 S1

RESIDUE   ZYR     24
CONECT      OAA    1 CAL
CONECT      CAL    3 OAA  CAN  NAH
CONECT      CAN    3 CAL  CAK  CAM
CONECT      CAK    3 CAN  CAF  CAJ
CONECT      CAF    4 CAK  CAD HAF1 HAF2
CONECT      CAD    4 CAF  CAC HAD1 HAD2
CONECT      CAC    4 CAD  CAE HAC1 HAC2
CONECT      CAE    4 CAC  CAJ HAE1 HAE2
CONECT      CAJ    3 CAK  CAE  SAI
CONECT      SAI    2 CAJ  CAM
CONECT      CAM    3 CAN  SAI  NAG
CONECT      NAG    2 CAM  CAB
CONECT      CAB    3 NAG  NAH  HAB
CONECT      NAH    3 CAL  CAB  HAH
CONECT      HAH    1 NAH
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT      HAB    1 CAB
END   
HET    ZYR             24
HETNAM     ZYR 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-
HETNAM   2 ZYR ONE
FORMUL      ZYR    C10 H10 N2 O1 S1

RESIDUE   ZYS     36
CONECT      CAA    4 CAS HAA1 HAA2 HAA3
CONECT      CAS    4 CAA  CAB  CAC  NAL
CONECT      CAB    4 CAS HAB1 HAB2 HAB3
CONECT      CAC    4 CAS HAC1 HAC2 HAC3
CONECT      NAL    3 CAS  CAQ  HAL
CONECT      CAQ    3 NAL  SAM  NAK
CONECT      SAM    2 CAQ  CAR
CONECT      NAK    2 CAQ  CAO
CONECT      CAO    3 NAK  NAD  CAR
CONECT      NAD    3 CAO HAD1 HAD2
CONECT      CAR    3 SAM  CAO  CAN
CONECT      CAN    3 CAR  OAE  CAP
CONECT      OAE    1 CAN
CONECT      CAP    3 CAN  CAI  CAJ
CONECT      CAI    3 CAP  CAG  HAI
CONECT      CAG    3 CAI  CAF  HAG
CONECT      CAF    3 CAG  CAH  HAF
CONECT      CAH    3 CAF  CAJ  HAH
CONECT      CAJ    3 CAP  CAH  HAJ
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAB3    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT     HAD1    1 NAD
CONECT     HAD2    1 NAD
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAG    1 CAG
CONECT      HAF    1 CAF
CONECT      HAH    1 CAH
CONECT      HAL    1 NAL
END   
HET    ZYS             36
HETNAM     ZYS [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)m
HETNAM   2 ZYS ethanone
FORMUL      ZYS    C14 H17 N3 O1 S1

RESIDUE   ZYT     24
CONECT      CAA    4 SAI HAA1 HAA2 HAA3
CONECT      SAI    2 CAA  CAL
CONECT      CAL    3 SAI  NAG  NAH
CONECT      NAG    3 CAL  CAN  HAG
CONECT      NAH    2 CAL  CAM
CONECT      CAM    3 NAH  OAB  CAN
CONECT      OAB    2 CAM  HAB
CONECT      CAN    3 NAG  CAM  CAC
CONECT      CAC    4 CAN  CAK HAC1 HAC2
CONECT      CAK    3 CAC  CAF  SAJ
CONECT      CAF    3 CAK  CAD  HAF
CONECT      CAD    3 CAF  CAE  HAD
CONECT      CAE    3 CAD  SAJ  HAE
CONECT      SAJ    2 CAK  CAE
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAG    1 NAG
CONECT      HAB    1 OAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
END   
HET    ZYT             24
HETNAM     ZYT 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-
HETNAM   2 ZYT 4-ol
FORMUL      ZYT    C9 H10 N2 O1 S2

RESIDUE   ZYU     26
CONECT      CAO    4 CAN  N6  HAO1 HAO2
CONECT      CAN    4 CAO  OAL HAN1 HAN2
CONECT      OAL    2 CAN  CAK
CONECT      CAK    4 OAL  CAP HAK1 HAK2
CONECT      CAP    4 CAK  N6  HAP1 HAP2
CONECT      C6     3 N1   C5   N6
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C6   C4   N7
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   H9
CONECT      N6     3 CAO  CAP  C6
CONECT     HAO1    1 CAO
CONECT     HAO2    1 CAO
CONECT     HAN1    1 CAN
CONECT     HAN2    1 CAN
CONECT     HAK1    1 CAK
CONECT     HAK2    1 CAK
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT      H2     1 C2
CONECT      H9     1 N9
CONECT      H8     1 C8
END   
HET    ZYU             26
HETSYN     ZYU 4-(9H-PURIN-6-YL)MORPHOLINE
HETNAM     ZYU 6-MORPHOLIN-4-YL-9H-PURINE
FORMUL      ZYU    C9 H11 N5 O1

RESIDUE   ZYV     31
CONECT      C5     3 N7   C4   C6
CONECT      N7     3 C5   C8   H7
CONECT      C8     3 N7   N9   H8
CONECT      N9     2 C8   C4
CONECT      C4     3 C5   N9   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   CAG  CAF
CONECT      CAG    4 N6   CAP HAG1 HAG2
CONECT      CAF    4 N6   CAE HAF1 HAF2
CONECT      CAE    4 CAF  OAL HAE1 HAE2
CONECT      OAL    2 CAE  CAP
CONECT      CAP    4 CAG  OAL  CAD  HAP
CONECT      CAD    4 CAP  NAA HAD1 HAD2
CONECT      NAA    3 CAD HAA1 HAA2
CONECT      H7     1 N7
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT      HAP    1 CAP
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAD1    1 CAD
CONECT     HAD2    1 CAD
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    ZYV             31
HETSYN     ZYV (4-(9H-PURIN-6-YL)MORPHOLIN-2-YL)METHANAMINE
HETNAM     ZYV 1-[(2S)-4-(7H-PURIN-6-YL)MORPHOLIN-2-YL]METHANAMINE
FORMUL      ZYV    C10 H14 N6 O1

RESIDUE   ZYW     32
CONECT      BR     1 CAM
CONECT      CAM    3 BR   CAC  CAN
CONECT      CAC    3 CAM  NAJ  HAC
CONECT      NAJ    2 CAC  CAP
CONECT      CAP    3 NAJ  NAK  CAO
CONECT      NAK    3 CAP  NAI  HAK
CONECT      NAI    2 NAK  CAD
CONECT      CAD    3 NAI  CAO  HAD
CONECT      CAO    3 CAP  CAD  CAN
CONECT      CAN    3 CAM  CAO  NAQ
CONECT      NAQ    3 CAN  CAH  CAG
CONECT      CAH    4 NAQ  CAR HAH1 HAH2
CONECT      CAG    4 NAQ  CAF HAG1 HAG2
CONECT      CAF    4 CAG  OAL HAF1 HAF2
CONECT      OAL    2 CAF  CAR
CONECT      CAR    4 CAH  OAL  CAE  HAR
CONECT      CAE    4 CAR  NAA HAE1 HAE2
CONECT      NAA    3 CAE HAA1 HAA2
CONECT      HAC    1 CAC
CONECT      HAK    1 NAK
CONECT      HAD    1 CAD
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT      HAR    1 CAR
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
END   
HET    ZYW             32
HETNAM     ZYW 1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPH
HETNAM   2 ZYW OLIN-2-YL]METHANAMINE
FORMUL      ZYW    C11 H14 Br1 N5 O1

RESIDUE   ZYX     25
CONECT      C1     3 C2   C6   S
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C7
CONECT      C5     3 C4   C6   H5
CONECT      C6     3 C1   C5   H6
CONECT      S      4 C1   O1   O2   N1
CONECT      O1     1 S
CONECT      O2     1 S
CONECT      N1     3 S   HN11 HN12
CONECT      C7     4 C4   C8   H71  H72
CONECT      C8     4 C7   N2   H81  H82
CONECT      N2     3 C8  HN21 HN22
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H6     1 C6
CONECT     HN11    1 N1
CONECT     HN12    1 N1
CONECT      H71    1 C7
CONECT      H72    1 C7
CONECT      H81    1 C8
CONECT      H82    1 C8
CONECT     HN21    1 N2
CONECT     HN22    1 N2
END   
HET    ZYX             25
HETSYN     ZYX P-AMINOETHYL BENZENESULFONAMIDE
HETNAM     ZYX 4-(2-AMINOETHYL)BENZENESULFONAMIDE
FORMUL      ZYX    C8 H12 N2 O2 S1

RESIDUE   ZYY     60
CONECT      ND     3 CAD  CAX  SBH
CONECT      NE     3 CAQ  CAS  CBB
CONECT      NF     3 CAP  NAR  CAY
CONECT      NG     3 CAW  CBA  CBC
CONECT      CAA    4 CBB  HAA HAAA HAAB
CONECT      CAB    4 CBB  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      CAD    4 ND   HAD HADA HADB
CONECT      CAE    4 SBH  HAE HAEA HAEB
CONECT      OAF    1 CAS
CONECT      OAG    1 CAY
CONECT      OAH    1 SBH
CONECT      OAI    1 SBH
CONECT      OAJ    2 CAV HOAJ
CONECT      FAK    1 CAT
CONECT      CAL    3 CAN  CAT  HAL
CONECT      CAM    3 CAO  CAT  HAM
CONECT      CAN    3 CAL  CAU  HAN
CONECT      CAO    3 CAM  CAU  HAO
CONECT      CAP    4 NF   CAU  HAP HAPA
CONECT      CAQ    4 NE   CBC  HAQ HAQA
CONECT      NAR    2 NF   CAX
CONECT      CAS    3 NE   OAF  CAW
CONECT      CAT    3 FAK  CAL  CAM
CONECT      CAU    3 CAN  CAO  CAP
CONECT      CAV    3 OAJ  CAW  CAZ
CONECT      CAW    3 NG   CAS  CAV
CONECT      CAX    3 ND   NAR  CBA
CONECT      CAY    3 NF   OAG  CAZ
CONECT      CAZ    3 CAV  CAY  CBA
CONECT      CBA    3 NG   CAX  CAZ
CONECT      CBB    4 NE   CAA  CAB  HBB
CONECT      CBC    4 NG   CAC  CAQ  HBC
CONECT      SBH    4 ND   CAE  OAH  OAI
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT      HAD    1 CAD
CONECT     HADA    1 CAD
CONECT     HADB    1 CAD
CONECT      HAE    1 CAE
CONECT     HAEA    1 CAE
CONECT     HAEB    1 CAE
CONECT     HOAJ    1 OAJ
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HBB    1 CBB
CONECT      HBC    1 CBC
END   
HET    ZYY             60
HETNAM     ZYY N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-met
HETNAM   2 ZYY hylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2'
HETNAM   3 ZYY :1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfo
HETNAM   4 ZYY namide
FORMUL      ZYY    C22 H26 F1 N5 O5 S1

RESIDUE   ZYZ     47
CONECT      SE     3 C1   O51  O61
CONECT      C1     4 SE   C2   H1   H1A
CONECT      N1     3 C9   C11  HN1
CONECT      C2     3 C1   C3   C7
CONECT      C3     3 C2   C4   H3
CONECT      O3     1 C10
CONECT      C4     3 C3   C5   H4
CONECT      O4     2 C10  C12
CONECT      C5     3 C4   C6   C8
CONECT      O5     1 C11
CONECT      C6     3 C5   C7   H6
CONECT      O6     2 C11  C13
CONECT      C7     3 C2   C6   H7
CONECT      C8     4 C5   C9   H8   H8A
CONECT      C9     4 N1   C8   C10  H9
CONECT      C10    3 O3   O4   C9
CONECT      C11    3 N1   O5   O6
CONECT      C12    4 O4   H12 H12A H12B
CONECT      C13    4 O6   C14  C15  C16
CONECT      C14    4 C13  H14 H14A H14B
CONECT      C15    4 C13  H15 H15A H15B
CONECT      C16    4 C13  H16 H16A H16B
CONECT      H1     1 C1
CONECT      H1A    1 C1
CONECT      HN1    1 N1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT      H8     1 C8
CONECT      H8A    1 C8
CONECT      H9     1 C9
CONECT      H12    1 C12
CONECT     H12A    1 C12
CONECT     H12B    1 C12
CONECT      H14    1 C14
CONECT     H14A    1 C14
CONECT     H14B    1 C14
CONECT      H15    1 C15
CONECT     H15A    1 C15
CONECT     H15B    1 C15
CONECT      H16    1 C16
CONECT     H16A    1 C16
CONECT     H16B    1 C16
CONECT      O51    2 SE   H23
CONECT      O61    1 SE
CONECT      H23    1 O51
END   
HET    ZYZ             47
HETNAM     ZYZ (4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxo
HETNAM   2 ZYZ propyl}phenyl)methaneseleninic acid
FORMUL      ZYZ    C16 H23 N1 O6 Se1

RESIDUE   ZZ0     26
CONECT      C7     3 C9   C4   H7
CONECT      C9     3 C7   C5   H9
CONECT      C5     3 C9   CL1  C10
CONECT      CL1    1 C5
CONECT      C10    3 C5   C8   H10
CONECT      C8     3 C10  C4   H8
CONECT      C4     3 C7   C8   N1
CONECT      N1     3 C4   C1   H1
CONECT      C1     3 N1   N2   C2
CONECT      N2     2 C1   C11
CONECT      C11    3 N2   C12  H11
CONECT      C12    3 C11  C6   H12
CONECT      C6     3 C12  C2   H6
CONECT      C2     3 C1   C6   C3
CONECT      C3     3 C2   O2   O1
CONECT      O2     1 C3
CONECT      O1     2 C3   HA
CONECT      H7     1 C7
CONECT      H9     1 C9
CONECT      H10    1 C10
CONECT      H8     1 C8
CONECT      H1     1 N1
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H6     1 C6
CONECT      HA     1 O1
END   
HET    ZZ0             26
HETSYN     ZZ0 2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
HETNAM     ZZ0 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
FORMUL      ZZ0    C12 H9 Cl1 N2 O2

RESIDUE   ZZ1     20
CONECT      O8     1 C8
CONECT      C8     3 O8   O1   C7
CONECT      O1     2 C8   C11
CONECT      C11    3 O1   C10  C4
CONECT      C10    3 C11  C1   H10
CONECT      C1     3 C10  C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C11  C3   C5
CONECT      C5     3 C4   C6   C7
CONECT      C6     4 C5  H6C1 H6C2 H6C3
CONECT      C7     3 C8   C5   H7
CONECT      H10    1 C10
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT     H6C1    1 C6
CONECT     H6C2    1 C6
CONECT     H6C3    1 C6
CONECT      H7     1 C7
END   
HET    ZZ1             20
HETSYN     ZZ1 4-METHYLUMBELLIFERYL
HETNAM     ZZ1 4-METHYL-2H-CHROMEN-2-ONE
FORMUL      ZZ1    C10 H8 O2

RESIDUE   ZZ2     26
CONECT      N2     3 C3  H21N H22N
CONECT      C3     3 N2   N3   N1
CONECT      N3     2 C3   C4
CONECT      C4     3 N3   C5   O1
CONECT      C5     3 C4   C2   H5
CONECT      C2     3 C5   C1   N1
CONECT      C1     4 C2  H11C H12C H13C
CONECT      N1     2 C3   C2
CONECT      O1     2 C4   C6
CONECT      C6     4 O1   C7  H61C H62C
CONECT      C7     4 C6   O2  H71C H72C
CONECT      O2     2 C7   C8
CONECT      C8     4 O2  H81C H82C H83C
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H5     1 C5
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H71C    1 C7
CONECT     H72C    1 C7
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    ZZ2             26
HETSYN     ZZ2 4-(2-methoxy-ethoxy)-6-methyl-pyrimidine-2-ylamine
HETNAM     ZZ2 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine
FORMUL      ZZ2    C8 H13 N3 O2

RESIDUE   ZZ3     18
CONECT      N5     3 C2  H51N H52N
CONECT      C2     3 N5   N4   N1
CONECT      N4     2 C2   C4
CONECT      N1     2 C2   C3
CONECT      C3     3 N1   C8   N3
CONECT      C8     4 C3  H81C H82C H83C
CONECT      N3     2 C3   C4
CONECT      C4     3 N4   N3   S1
CONECT      S1     2 C4   C6
CONECT      C6     4 S1  H61C H62C H63C
CONECT     H51N    1 N5
CONECT     H52N    1 N5
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H63C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
END   
HET    ZZ3             18
HETNAM     ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-AMINE
FORMUL      ZZ3    C5 H8 N4 S1

RESIDUE   ZZ4     34
CONECT      CL1    1 C2
CONECT      C2     3 CL1  C1   C3
CONECT      C1     3 C2   C5   H1
CONECT      C5     3 C1   C6   H5
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   CL2  C6
CONECT      CL2    1 C4
CONECT      C6     3 C5   C4   C7
CONECT      C7     3 C6   N1   C9
CONECT      N1     2 C7   C8
CONECT      C9     3 C7   C10  N4
CONECT      C10    3 C9   N3   H10
CONECT      N3     2 C10  C8
CONECT      C8     3 N1   N3   N2
CONECT      N2     3 C8  H21N H22N
CONECT      N4     2 C9   N5
CONECT      N5     2 N4   C13
CONECT      C13    3 N5   C14  C12
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  C16  H15
CONECT      C16    3 C15  C11  H16
CONECT      C11    3 C16  C12  H11
CONECT      C12    3 C13  C11  H12
CONECT      H1     1 C1
CONECT      H3     1 C3
CONECT      H5     1 C5
CONECT      H10    1 C10
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H14    1 C14
CONECT      H12    1 C12
CONECT      H15    1 C15
CONECT      H16    1 C16
CONECT      H11    1 C11
END   
HET    ZZ4             34
HETSYN     ZZ4 4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE
HETNAM     ZZ4 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-ami
HETNAM   2 ZZ4 ne
FORMUL      ZZ4    C16 H11 Cl2 N5

RESIDUE   ZZ5     40
CONECT      N19    1 C14
CONECT      C14    2 N19  C6
CONECT      C6     3 C14  C13  C2
CONECT      C13    3 C6   N18  N8
CONECT      N18    3 C13 H181 H182
CONECT      N8     2 C13  C3
CONECT      C3     3 N8   S7   C1
CONECT      S7     2 C3   C9
CONECT      C9     3 S7   C15  C4
CONECT      C15    3 C9   N20  O21
CONECT      N20    3 C15 H201 H202
CONECT      O21    1 C15
CONECT      C4     3 C9   N10  C1
CONECT      N10    3 C4  H101 H102
CONECT      C1     3 C3   C4   C2
CONECT      C2     3 C6   C1   C5
CONECT      C5     3 C2   C12  C11
CONECT      C12    3 C5   C17  H12
CONECT      C17    3 C12  C22  H17
CONECT      C11    3 C5   C16  H11
CONECT      C16    3 C11  C22  H16
CONECT      C22    3 C17  C16  O23
CONECT      O23    2 C22  C24
CONECT      C24    4 O23  C25 H241 H242
CONECT      C25    4 C24 H251 H252 H253
CONECT     H181    1 N18
CONECT     H182    1 N18
CONECT     H201    1 N20
CONECT     H202    1 N20
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H12    1 C12
CONECT      H11    1 C11
CONECT      H17    1 C17
CONECT      H16    1 C16
CONECT     H241    1 C24
CONECT     H242    1 C24
CONECT     H251    1 C25
CONECT     H252    1 C25
CONECT     H253    1 C25
END   
HET    ZZ5             40
HETNAM     ZZ5 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRI
HETNAM   2 ZZ5 DINE-2-CARBOXAMIDE
FORMUL      ZZ5    C17 H15 N5 O2 S1

RESIDUE   ZZ6     35
CONECT      CL2    1 C21
CONECT      C21    3 CL2  C20  C11
CONECT      C20    3 C21  C19  H20
CONECT      C19    3 C20  CL1  C18
CONECT      CL1    1 C19
CONECT      C18    3 C19  C17  H18
CONECT      C17    3 C18  C11  H17
CONECT      C11    3 C21  C17  C2
CONECT      C2     3 C11  N1   C6
CONECT      N1     2 C2   C4
CONECT      C4     3 N1   N10  N3
CONECT      N10    3 C4  H101 H102
CONECT      N3     2 C4   C5
CONECT      C5     3 N3   S9   C6
CONECT      S9     2 C5   C8
CONECT      C6     3 C2   C5   C7
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 S9   C7   C12
CONECT      C12    3 C8   O13  N14
CONECT      O13    1 C12
CONECT      N14    3 C12  C15  H14
CONECT      C15    4 N14  C16 H151 H152
CONECT      C16    4 C15 H161 H162 H163
CONECT      H20    1 C20
CONECT      H18    1 C18
CONECT      H17    1 C17
CONECT     H101    1 N10
CONECT     H102    1 N10
CONECT      H7     1 C7
CONECT      H14    1 N14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
END   
HET    ZZ6             35
HETNAM     ZZ6 2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRI
HETNAM   2 ZZ6 MIDINE-6-CARBOXAMIDE
FORMUL      ZZ6    C15 H12 Cl2 N4 O1 S1

RESIDUE   ZZ7     46
CONECT      O1     1 C2
CONECT      C2     3 O1   O2   C12
CONECT      O2     2 C2   H2
CONECT      C12    4 C2   C6   N3   H12
CONECT      C6     4 C12  C1   C16  S1
CONECT      C1     4 C6  H11C H12C H13C
CONECT      C16    4 C6  H161 H162 H163
CONECT      S1     2 C6   C13
CONECT      N3     3 C12  C13  H3
CONECT      C13    4 S1   N3   C14  H13
CONECT      C14    4 C13  C15  N1   H14
CONECT      C15    3 C14  O4   OXT
CONECT      O4     1 C15
CONECT      N1     3 C14  C3   H1
CONECT      C3     3 N1   O3   C4
CONECT      O3     1 C3
CONECT      C4     4 C3   N2   C5   H4
CONECT      N2     3 C4  H21N H22N
CONECT      C5     3 C4   C7   C11
CONECT      C7     3 C5   C8   H7
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   C10  H9
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C5   C10  H11
CONECT      OXT    2 C15  HXT
CONECT      H2     1 O2
CONECT      H12    1 C12
CONECT      H3     1 N3
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT      H1     1 N1
CONECT      HXT    1 OXT
CONECT      H4     1 C4
CONECT     H21N    1 N2
CONECT     H22N    1 N2
CONECT      H7     1 C7
CONECT      H11    1 C11
CONECT      H8     1 C8
CONECT      H9     1 C9
CONECT      H10    1 C10
END   
HET    ZZ7             46
HETNAM     ZZ7 (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(car
HETNAM   2 ZZ7 boxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic
HETNAM   3 ZZ7  acid
FORMUL      ZZ7    C16 H21 N3 O5 S1

RESIDUE   ZZ8     22
CONECT      O21    1 C8
CONECT      C8     3 O21  C11  N7
CONECT      C11    4 C8  H111 H112 H113
CONECT      N7     3 C8   C6   H7
CONECT      C6     3 N7   C1   C5
CONECT      C1     3 C6   C2   H1
CONECT      C2     3 C1   C3   H2
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C6   C4   C10
CONECT      C10    3 C5   O12  O13
CONECT      O12    1 C10
CONECT      O13    2 C10  H13
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT      H7     1 N7
CONECT      H1     1 C1
CONECT      H2     1 C2
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT      H13    1 O13
END   
HET    ZZ8             22
HETSYN     ZZ8 N-ACETYLANTHRANILATE
HETNAM     ZZ8 2-(ACETYLAMINO)BENZOIC ACID
FORMUL      ZZ8    C9 H9 N1 O3

RESIDUE   ZZ9     71
CONECT      CAA    4 CAJ  HAA HAAA HAAB
CONECT      CAJ    4 CAA  CAK  HAJ HAJA
CONECT      CAK    4 CAJ  CAL  HAK HAKA
CONECT      CAL    4 CAK  CAM  HAL HALA
CONECT      CAM    4 CAL  CAN  HAM HAMA
CONECT      CAN    4 CAM  CAO  HAN HANA
CONECT      CAO    4 CAN  CAP  HAO HAOA
CONECT      CAP    4 CAO  CAQ  HAP HAPA
CONECT      CAQ    4 CAP  CAR  HAQ HAQA
CONECT      CAR    4 CAQ  CAZ  HAR HARA
CONECT      CAZ    4 CAR  OAC  OAX  HAZ
CONECT      OAC    2 CAZ  H35
CONECT      OAX    2 CAZ  PBI
CONECT      PBI    4 OAX  OAG  OAD  O5'
CONECT      OAG    2 PBI  H36
CONECT      OAD    1 PBI
CONECT      O5'    2 PBI  C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      C1'    4 O4'  C2'  N9   H1'
CONECT      N9     3 C1'  C8   C4
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C4   C6
CONECT      C4     3 N9   C5   N3
CONECT      N3     2 C4   C2
CONECT      C2     3 N3   N1   H2
CONECT      N1     2 C2   C6
CONECT      C6     3 C5   N1   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAJ    1 CAJ
CONECT     HAJA    1 CAJ
CONECT      HAK    1 CAK
CONECT     HAKA    1 CAK
CONECT      HAL    1 CAL
CONECT     HALA    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT     HAPA    1 CAP
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAZ    1 CAZ
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H1'    1 C1'
CONECT      H8     1 C8
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H35    1 OAC
xxCONECT      H36    1 OAG
END   
HET    ZZ9             71
HETNAM     ZZ9 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl
HETNAM   2 ZZ9 ]adenosine
FORMUL      ZZ9    C21 H36 N5 O8 P1

RESIDUE   ZZA     22
CONECT      O1     2 C2   H1
CONECT      C2     3 O1   O3   C4
CONECT      O3     1 C2
CONECT      C4     3 C2   C5   C8
CONECT      C5     3 C4   N6   H5
CONECT      N6     2 C5   N7
CONECT      N7     3 N6   C8   C9
CONECT      C8     3 C4   N7   H8
CONECT      C9     3 N7   C10  C14
CONECT      C10    3 C9   C11  H10
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C9   C13  H14
CONECT      H1     1 O1
CONECT      H5     1 C5
CONECT      H8     1 C8
CONECT      H10    1 C10
CONECT      H14    1 C14
CONECT      H11    1 C11
CONECT      H12    1 C12
CONECT      H13    1 C13
END   
HET    ZZA             22
HETNAM     ZZA 1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
FORMUL      ZZA    C10 H8 N2 O2

RESIDUE   ZZB     58
CONECT      CB     4 CG   O1   HB   HBA
CONECT      CG     3 CB   CD1  CD2
CONECT      CD1    3 CG   CE1  HD1
CONECT      CD2    3 CG   CE2  B
CONECT      CE1    3 CD1  CZ   F
CONECT      CE2    3 CD2  CZ   HE2
CONECT      CZ     3 CE1  CE2  ND
CONECT      P      4 O1P  O2P  O3P  O5'
CONECT      O1P    2 P    H1P
CONECT      O2P    2 P    H2P
CONECT      O3P    1 P
CONECT      N9     3 C8   C4   C1'
CONECT      C8     3 N9   N7   H8
CONECT      N7     2 C8   C5
CONECT      C5     3 N7   C6   C4
CONECT      C6     3 C5   N6   N1
CONECT      N6     3 C6   HN6 HN6A
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N9   C5   N3
CONECT      O5'    2 P    C5'
CONECT      C5'    4 O5'  C4'  H5' H5'A
CONECT      C4'    4 C5'  O4'  C3'  H4'
CONECT      O4'    2 C4'  C1'
CONECT      C3'    4 C4'  O3'  C2'  H3'
CONECT      O3'    2 C3'  B
CONECT      C2'    4 C3'  O2'  C1'  H2'
CONECT      O2'    2 C2'  B
CONECT      C1'    4 N9   O4'  C2'  H1'
CONECT      F      1 CE1
CONECT      O1     2 CB   B
CONECT      B      4 CD2  O3'  O2'  O1
CONECT      CF     4 CK   HF   HFA  HFB
CONECT      CK     4 CF   ND   HK   HKA
CONECT      ND     3 CZ   CK   HND
CONECT      HB     1 CB
CONECT      HBA    1 CB
CONECT      HD1    1 CD1
CONECT      HE2    1 CE2
CONECT      H8     1 C8
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H2     1 C2
CONECT      H5'    1 C5'
CONECT     H5'A    1 C5'
CONECT      H4'    1 C4'
CONECT      H3'    1 C3'
CONECT      H2'    1 C2'
CONECT      H1'    1 C1'
CONECT      HF     1 CF
CONECT      HFA    1 CF
CONECT      HFB    1 CF
CONECT      HK     1 CK
CONECT      HKA    1 CK
CONECT      HND    1 ND
xxCONECT      H1P    1 O1P
xxCONECT      H2P    1 O2P
END   
HET    ZZB             58
HETNAM     ZZB [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3
HETNAM   2 ZZB '-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OC
HETNAM   3 ZZB TANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRI
HETNAM   4 ZZB ENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
FORMUL      ZZB    C19 H22 B1 F1 N6 O8 P1 1-

RESIDUE   ZZC     56
CONECT      N1     2 C2   C6
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   C5   N9
CONECT      C5     3 C4   C6   N7
CONECT      C6     3 N1   C5   N6
CONECT      N6     3 C6   HN6 HN6A
CONECT      N7     2 C5   C8
CONECT      C8     3 N7   N9   H8
CONECT      N9     3 C4   C8   C1'
CONECT      PA     4 O1A  O2A  O3A  O5'
CONECT      PB     4O5'A  O1B  O2B  O3A
CONECT     C1'A    4C2'A H1'A H1'B H1'C
CONECT     C2'A    3C1'A C3'A O2'A
CONECT     C3'A    4C2'A C4'A O3'A H3'A
CONECT     C4'A    4C3'A C5'A O4'A H4'A
CONECT     C5'A    4C4'A O5'A H5'A H5'B
CONECT     O2'A    1C2'A
CONECT     O3'A    2C3'A H3'B
CONECT     O4'A    2C4'A H4'B
CONECT     O5'A    2 PB  C5'A
CONECT      C1'    4 N9   C2'  O4'  H1'
CONECT      O1A    1 PA
CONECT      O1B    1 PB
CONECT      C2'    4 C1'  O2'  C3'  H2'
CONECT      O2'    2 C2' HO2'
CONECT      O2A    1 PA
CONECT      O2B    1 PB
CONECT      C3'    4 C2'  O3'  C4'  H3'
CONECT      O3'    2 C3' HO3'
CONECT      O3A    2 PA   PB
CONECT      C4'    4 C3'  O4'  C5'  H4'
CONECT      O4'    2 C1'  C4'
CONECT      C5'    4 C4'  O5'  H5' H5'C
CONECT      O5'    2 PA   C5'
CONECT      H2     1 C2
CONECT      HN6    1 N6
CONECT     HN6A    1 N6
CONECT      H8     1 C8
CONECT     H1'A    1C1'A
CONECT     H1'B    1C1'A
CONECT     H1'C    1C1'A
CONECT     H3'A    1C3'A
CONECT     H4'A    1C4'A
CONECT     H5'A    1C5'A
CONECT     H5'B    1C5'A
CONECT     H3'B    1O3'A
CONECT     H4'B    1O4'A
CONECT      H1'    1 C1'
CONECT      H2'    1 C2'
CONECT     HO2'    1 O2'
CONECT      H3'    1 C3'
CONECT     HO3'    1 O3'
CONECT      H4'    1 C4'
CONECT      H5'    1 C5'
CONECT     H5'C    1 C5'
END   
HET    ZZC             56
HETNAM     ZZC [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOL
HETNAM   2 ZZC AN-2-YL]METHYL [[(2R,3R)-2,3-DIHYDROXY-4-OXO-PENTOXY]-O
HETNAM   3 ZZC XIDO-PHOSPHORYL] PHOSPHATE
FORMUL      ZZC    C15 H21 N5 O13 P2 2-

RESIDUE   ZZD     47
CONECT      N      3 CA   HN1  HN2
CONECT      CA     4 N    CB   C    HA
CONECT      CB     4 CA   SG  HB1C HB2C
CONECT      C      3 CA   O    OXT
CONECT      O      1 C
CONECT      OXT    2 C    HXT
CONECT      SG     2 CB   CAZ
CONECT      CAM    3 CAG  CAV  HAM
CONECT      CAG    3 CAM  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAN  HAH
CONECT      CAN    3 CAH  CAV  HAN
CONECT      CAV    3 CAM  CAN  CAZ
CONECT      CAZ    4 SG   CAV  CAX  CAW
CONECT      CAX    3 CAZ  CAQ  CAR
CONECT      CAQ    3 CAX  CAK  HAQ
CONECT      CAK    3 CAQ  CAF  HAK
CONECT      CAF    3 CAK  CAL  HAF
CONECT      CAL    3 CAF  CAR  HAL
CONECT      CAR    3 CAX  CAL  HAR
CONECT      CAW    3 CAZ  CAO  CAP
CONECT      CAO    3 CAW  CAI  HAO
CONECT      CAI    3 CAO  CAE  HAI
CONECT      CAE    3 CAI  CAJ  HAE
CONECT      CAJ    3 CAE  CAP  HAJ
CONECT      CAP    3 CAW  CAJ  HAP
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HA     1 CA
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT      HXT    1 OXT
CONECT      HAM    1 CAM
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAN    1 CAN
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAK    1 CAK
CONECT      HAF    1 CAF
CONECT      HAL    1 CAL
CONECT      HAO    1 CAO
CONECT      HAP    1 CAP
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAJ    1 CAJ
END   
HET    ZZD             47
HETNAM     ZZD S-TRITYL-L-CYSTEINE
FORMUL      ZZD    C22 H21 N1 O2 S1

RESIDUE   ZZE     41
CONECT      C1     3 C2   C3   O4
CONECT      C2     3 C1   N5   C6
CONECT      C3     3 C1   N7   C8
CONECT      O4     2 C1   C9
CONECT      N5     3 C2   N7   C10
CONECT      C6     4 C2   C11 H61C H62C
CONECT      N7     2 C3   N5
CONECT      C8     4 C3   C12 H81C H82C
CONECT      C9     3 O4   C13  C14
CONECT      C10    4 N5   C15 H101 H102
CONECT      C11    4 C6  H111 H112 H113
CONECT      C12    4 C8  H121 H122 H123
CONECT      C13    3 C9   C16  H13
CONECT      C14    3 C9   C17  H14
CONECT      C15    4 C10  O18 H151 H152
CONECT      C16    3 C13  C19  C20
CONECT      C17    3 C14  C19  C21
CONECT      O18    2 C15  H18
CONECT      C19    3 C16  C17  H19
CONECT      C20    2 C16  N22
CONECT      C21    2 C17  N23
CONECT      N22    1 C20
CONECT      N23    1 C21
CONECT     H61C    1 C6
CONECT     H62C    1 C6
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H111    1 C11
CONECT     H112    1 C11
CONECT     H113    1 C11
CONECT     H121    1 C12
CONECT     H122    1 C12
CONECT     H123    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H151    1 C15
CONECT     H152    1 C15
CONECT      H18    1 O18
CONECT      H19    1 C19
END   
HET    ZZE             41
HETNAM     ZZE 5-{[3,5-diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl]oxy}
HETNAM   2 ZZE benzene-1,3-dicarbonitrile 
FORMUL      ZZE    C17 H18 N4 O2

RESIDUE   ZZF     44
CONECT      C1     4 C2  H11C H12C H13C
CONECT      C2     3 C1   C3   N7
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   C6   O9
CONECT      C6     3 C5   N7   C8
CONECT      N7     2 C2   C6
CONECT      C8     4 C6  H81C H82C H83C
CONECT      O9     2 C5   C10
CONECT      C10    3 O9   C11  C15
CONECT      C11    3 C10  C12  H11
CONECT      C12    3 C11  N13  H12
CONECT      N13    2 C12  C14
CONECT      C14    3 N13  C15  N16
CONECT      C15    3 C10  C14  H15
CONECT      N16    3 C14  C17  H16
CONECT      C17    3 N16  C18  C22
CONECT      C18    3 C17  C19  H18
CONECT      C19    3 C18  C20  H19
CONECT      C20    3 C19  C21  S23
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C17  C21  H22
CONECT      S23    4 C20  O24  O25  N26
CONECT      O24    1 S23
CONECT      O25    1 S23
CONECT      N26    3 S23 H261 H262
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H3     1 C3
CONECT      H4     1 C4
CONECT     H81C    1 C8
CONECT     H82C    1 C8
CONECT     H83C    1 C8
CONECT      H11    1 C11
CONECT      H15    1 C15
CONECT      H12    1 C12
CONECT      H16    1 N16
CONECT      H18    1 C18
CONECT      H22    1 C22
CONECT      H19    1 C19
CONECT      H21    1 C21
CONECT     H261    1 N26
CONECT     H262    1 N26
END   
HET    ZZF             44
HETNAM     ZZF 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO
HETNAM   2 ZZF )BENZENESULFONAMIDE
FORMUL      ZZF    C18 H18 N4 O3 S1

RESIDUE   ZZG     60
CONECT      C1     4 O2  H11C H12C H13C
CONECT      O2     2 C1   C3
CONECT      C3     3 O2   C4   C32
CONECT      C4     3 C3   C5   H4
CONECT      C5     3 C4   N6   C28
CONECT      N6     3 C5   C7   H6
CONECT      C7     3 N6   C8   N27
CONECT      C8     3 C7   C9   H8
CONECT      C9     3 C8   O10  C25
CONECT      O10    2 C9   C11
CONECT      C11    3 O10  C12  C18
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  C15
CONECT      C14    4 C13 H141 H142 H143
CONECT      C15    3 C13  C16  N17
CONECT      C16    4 C15 H161 H162 H163
CONECT      N17    2 C15  C18
CONECT      C18    3 C11  N17  C19
CONECT      C19    3 C18  C20  N24
CONECT      C20    3 C19  C21  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C23  H22
CONECT      C23    3 C22  N24  H23
CONECT      N24    2 C19  C23
CONECT      C25    3 C9   C26  H25
CONECT      C26    3 C25  N27  H26
CONECT      N27    2 C7   C26
CONECT      C28    3 C5   C29  H28
CONECT      C29    3 C28  O30  C32
CONECT      O30    2 C29  C31
CONECT      C31    4 O30 H311 H312 H313
CONECT      C32    3 C3   C29  O33
CONECT      O33    2 C32  C34
CONECT      C34    4 O33 H341 H342 H343
CONECT     H11C    1 C1
CONECT     H12C    1 C1
CONECT     H13C    1 C1
CONECT      H4     1 C4
CONECT      H6     1 N6
CONECT      H28    1 C28
CONECT      H8     1 C8
CONECT      H25    1 C25
CONECT      H12    1 C12
CONECT     H141    1 C14
CONECT     H142    1 C14
CONECT     H143    1 C14
CONECT     H161    1 C16
CONECT     H162    1 C16
CONECT     H163    1 C16
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H22    1 C22
CONECT      H23    1 C23
CONECT      H26    1 C26
CONECT     H311    1 C31
CONECT     H312    1 C31
CONECT     H313    1 C31
CONECT     H341    1 C34
CONECT     H342    1 C34
CONECT     H343    1 C34
END   
HET    ZZG             60
HETNAM     ZZG 4-[(5,6-DIMETHYL-2,2'-BIPYRIDIN-3-YL)OXY]-N-(3,4,5-TRIM
HETNAM   2 ZZG ETHOXYPHENYL)PYRIDIN-2-AMINE
FORMUL      ZZG    C26 H26 N4 O4

RESIDUE   ZZH     45
CONECT      CAK    3 CAG  CAW  HAK
CONECT      CAG    3 CAK  CAD  HAG
CONECT      CAD    3 CAG  CAH  HAD
CONECT      CAH    3 CAD  CAL  HAH
CONECT      CAL    3 CAH  CAW  HAL
CONECT      CAW    3 CAK  CAL  CAR
CONECT      CAR    4 CAW  CAY  HAR HARA
CONECT      CAY    4 CAR  CAT  OAS  HAY
CONECT      CAT    3 CAY  OAB  OAA
CONECT      OAB    2 CAT HOAB
CONECT      OAA    1 CAT
CONECT      OAS    2 CAY  CAX
CONECT      CAX    3 OAS  CAP  CAO
CONECT      CAP    3 CAX  CAN  HAP
CONECT      CAN    3 CAP  CAV  HAN
CONECT      CAO    3 CAX  CAM  HAO
CONECT      CAM    3 CAO  CAV  HAM
CONECT      CAV    3 CAN  CAM  CAQ
CONECT      CAQ    4 CAV  CAU  HAQ HAQA
CONECT      CAU    3 CAQ  CAI  CAJ
CONECT      CAI    3 CAU  CAE  HAI
CONECT      CAE    3 CAI  CAC  HAE
CONECT      CAC    3 CAE  CAF  HAC
CONECT      CAF    3 CAC  CAJ  HAF
CONECT      CAJ    3 CAU  CAF  HAJ
CONECT      HAK    1 CAK
CONECT      HAG    1 CAG
CONECT      HAD    1 CAD
CONECT      HAH    1 CAH
CONECT      HAL    1 CAL
CONECT      HAR    1 CAR
CONECT     HARA    1 CAR
CONECT      HAY    1 CAY
CONECT     HOAB    1 OAB
CONECT      HAP    1 CAP
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT      HAM    1 CAM
CONECT      HAQ    1 CAQ
CONECT     HAQA    1 CAQ
CONECT      HAI    1 CAI
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
CONECT      HAF    1 CAF
CONECT      HAJ    1 CAJ
END   
HET    ZZH             45
HETNAM     ZZH (2S)-2-(4-benzylphenoxy)-3-phenylpropanoic acid
FORMUL      ZZH    C22 H20 O3

RESIDUE   ZZI     36
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    4 CAA  CAC HAB1 HAB2
CONECT      CAC    4 CAB  NAH HAC1 HAC2
CONECT      NAH    3 CAC  CAG  CAI
CONECT      CAG    4 NAH  CAF HAG1 HAG2
CONECT      CAF    4 CAG  CAE HAF1 HAF2
CONECT      CAE    4 CAF HAE1 HAE2 HAE3
CONECT      CAI    3 NAH  OAD  CAJ
CONECT      OAD    1 CAI
CONECT      CAJ    4 CAI  OAN  CAK  HAJ
CONECT      OAN    2 CAJ  HAN
CONECT      CAK    4 CAJ  OAO  CAL  HAK
CONECT      OAO    2 CAK  HAO
CONECT      CAL    4 CAK  OAM HAL1 HAL2
CONECT      OAM    2 CAL  HAM
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAG1    1 CAG
CONECT     HAG2    1 CAG
CONECT     HAF1    1 CAF
CONECT     HAF2    1 CAF
CONECT     HAE1    1 CAE
CONECT     HAE2    1 CAE
CONECT     HAE3    1 CAE
CONECT      HAJ    1 CAJ
CONECT      HAN    1 OAN
CONECT      HAK    1 CAK
CONECT      HAO    1 OAO
CONECT     HAL1    1 CAL
CONECT     HAL2    1 CAL
CONECT      HAM    1 OAM
END   
HET    ZZI             36
HETNAM     ZZI (2R,3R)-2,3,4-TRIHYDROXY-N,N-DIPROPYLBUTANAMIDE
FORMUL      ZZI    C10 H21 N1 O4

RESIDUE   ZZJ     17
CONECT      N      3 CA   CM   H
CONECT      CA     4 N    C    CB   HA
CONECT      C      3 CA   O    NXT
CONECT      O      1 C
CONECT      CB     4 CA  HB1C HB2C HB3C
CONECT      CM     4 N   HM1C HM2C HM3C
CONECT      NXT    3 C   HXT1 HXT2
CONECT      H      1 N
CONECT      HA     1 CA
CONECT     HM1C    1 CM
CONECT     HM2C    1 CM
CONECT     HM3C    1 CM
CONECT     HB1C    1 CB
CONECT     HB2C    1 CB
CONECT     HB3C    1 CB
CONECT     HXT1    1 NXT
CONECT     HXT2    1 NXT
END   
HET    ZZJ             17
HETNAM     ZZJ N^2^-methyl-L-alaninamide
FORMUL      ZZJ    C4 H10 N2 O1

RESIDUE   ZZK     40
CONECT      N01    3 C02 H011 H012
CONECT      C02    3 N01  O03  C04
CONECT      O03    1 C02
CONECT      C04    3 C02  C05  C25
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  C08  C24
CONECT      C08    3 C07  C09  C22
CONECT      C09    3 C08  C10  H09
CONECT      C10    3 C09  C11  C20
CONECT      C11    3 C10  C12  C19
CONECT      C12    3 C11  C13  H12
CONECT      C13    3 C12  C14  H13
CONECT      C14    3 C13  C15  H14
CONECT      C15    3 C14  O16  C19
CONECT      O16    2 C15  C17
CONECT      C17    4 O16  O18 H171 H172
CONECT      O18    2 C17  C19
CONECT      C19    3 C11  C15  O18
CONECT      C20    3 C10  N21  H20
CONECT      N21    2 C20  C22
CONECT      C22    3 C08  N21  N23
CONECT      N23    3 C22 H231 H232
CONECT      C24    3 C07  C25  H24
CONECT      C25    3 C04  C24  H25
CONECT     H011    1 N01
CONECT     H012    1 N01
CONECT      H05    1 C05
CONECT      H25    1 C25
CONECT      H06    1 C06
CONECT      H24    1 C24
CONECT      H09    1 C09
CONECT      H20    1 C20
CONECT      H12    1 C12
CONECT      H13    1 C13
CONECT      H14    1 C14
CONECT     H171    1 C17
CONECT     H172    1 C17
CONECT     H231    1 N23
CONECT     H232    1 N23
END   
HET    ZZK             40
HETNAM     ZZK 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMI
HETNAM   2 ZZK DE
FORMUL      ZZK    C19 H15 N3 O3

RESIDUE   ZZL     49
CONECT      C13    4 C12  N14 H131 H132
CONECT      C15    3 C24  N14  C16
CONECT      C17    3 C16  F18  C19
CONECT      C20    3 C21  C19  H20
CONECT      C21    3 C20  C22  H21
CONECT      C22    3 C21  C16  F23
CONECT      C24    3 C15  C25  C30
CONECT      C26    3 C28  C25  CL1
CONECT      C28    3 C26  C29  H28
CONECT      O01    1 C02
CONECT      C02    3 O01  O03  C04
CONECT      O03    2 C02  H03
CONECT      C04    3 C02  C05  C34
CONECT      C05    3 C04  C06  H05
CONECT      C06    3 C05  C07  H06
CONECT      C07    3 C06  N08  C33
CONECT      N08    3 C07  C09  H08
CONECT      C09    3 N08  N10  N32
CONECT      N10    2 C09  C11
CONECT      C11    3 N10  C12  H11
CONECT      C12    3 C13  C11  C31
CONECT      N14    2 C13  C15
CONECT      C16    3 C15  C17  C22
CONECT      F18    1 C17
CONECT      C19    3 C17  C20  H19
CONECT      F23    1 C22
CONECT      C25    3 C24  C26  H25
CONECT      CL1    1 C26
CONECT      C29    3 C28  C30  H29
CONECT      C30    3 C24  C29  C31
CONECT      C31    3 C12  C30  N32
CONECT      N32    2 C09  C31
CONECT      C33    3 C07  C34  H33
CONECT      C34    3 C04  C33  H34
CONECT     H131    1 C13
CONECT     H132    1 C13
CONECT      H19    1 C19
CONECT      H20    1 C20
CONECT      H21    1 C21
CONECT      H25    1 C25
CONECT      H28    1 C28
CONECT      H29    1 C29
CONECT      H03    1 O03
CONECT      H05    1 C05
CONECT      H34    1 C34
CONECT      H06    1 C06
CONECT      H08    1 N08
CONECT      H33    1 C33
CONECT      H11    1 C11
END   
HET    ZZL             49
HETNAM     ZZL 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][
HETNAM   2 ZZL 2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID
FORMUL      ZZL    C25 H15 Cl1 F2 N4 O2

RESIDUE   ZZM     35
CONECT      CAA    4 CAB HAA1 HAA2 HAA3
CONECT      CAB    4 CAA  CAC  NAE  HAB
CONECT      CAC    4 CAB HAC1 HAC2 HAC3
CONECT      NAE    3 CAB  NAD  C6
CONECT      NAD    2 NAE  CAI
CONECT      C6     3 NAE  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NAN  C5
CONECT      NAN    3 C4  HAN1 HAN2
CONECT      C5     3 C6   C4   CAI
CONECT      CAI    3 NAD  C5   CAM
CONECT      CAM    2 CAI  CAO
CONECT      CAO    2 CAM  CAP
CONECT      CAP    3 CAO  CAQ  CAS
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAU  HAR
CONECT      CAU    3 CAR  NAT  HAU
CONECT      NAT    2 CAU  CAS
CONECT      CAS    3 CAP  NAT  HAS
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAB    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAC3    1 CAC
CONECT      H2     1 C2
CONECT     HAN1    1 NAN
CONECT     HAN2    1 NAN
CONECT      HAQ    1 CAQ
CONECT      HAS    1 CAS
CONECT      HAR    1 CAR
CONECT      HAU    1 CAU
END   
HET    ZZM             35
HETNAM     ZZM 1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETHYNYL)-1H-PYRAZOLO[3
HETNAM   2 ZZM ,4-D]PYRIMIDIN-4-AMINE
FORMUL      ZZM    C15 H14 N6

RESIDUE   ZZN     60
CONECT      CAT    4 CAP HAT1 HAT2 HAT3
CONECT      CAP    3 CAT  CAQ  CAH
CONECT      CAQ    3 CAP  CAR  HAQ
CONECT      CAR    3 CAQ  CAJ  HAR
CONECT      CAJ    3 CAR  CAI  HAJ
CONECT      CAI    3 CAJ  CAH  HAI
CONECT      CAH    3 CAP  CAI  NAG
CONECT      NAG    3 CAH  CAF  CAO
CONECT      CAF    3 NAG  OAB  CAE
CONECT      OAB    1 CAF
CONECT      CAE    3 CAF  CAD  CAM
CONECT      CAD    3 CAE  CAA  CAC
CONECT      CAA    4 CAD HAA1 HAA2 HAA3
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAC  CAL  HAK
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAE  CAL  NAN
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAG  NAN  CAS
CONECT      CAS    4 CAO  NAV HAS1 HAS2
CONECT      NAV    3 CAS  NAU  C6
CONECT      NAU    2 NAV  CBD
CONECT      C6     3 NAV  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NBK  C5
CONECT      NBK    3 C4  HBK1 HBK2
CONECT      C5     3 C6   C4   CBD
CONECT      CBD    3 NAU  C5   CBC
CONECT      CBC    3 CBD  CBB  CBJ
CONECT      CBB    3 CBC  CBA  HBB
CONECT      CBJ    3 CBC  CBI  HBJ
CONECT      CBI    3 CBJ  F    CBH
CONECT      F      1 CBI
CONECT      CBH    3 CBI  CBA  HBH
CONECT      CBA    3 CBB  CBH  OAZ
CONECT      OAZ    2 CBA  HAZ
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAQ    1 CAQ
CONECT      HAR    1 CAR
CONECT      HAJ    1 CAJ
CONECT      HAI    1 CAI
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAC    1 CAC
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H2     1 C2
CONECT     HBK1    1 NBK
CONECT     HBK2    1 NBK
CONECT      HBB    1 CBB
CONECT      HBJ    1 CBJ
CONECT      HBH    1 CBH
CONECT      HAZ    1 OAZ
END   
HET    ZZN             60
HETNAM     ZZN 2-{[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,
HETNAM   2 ZZN 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q
HETNAM   3 ZZN uinazolin-4(3H)-one
FORMUL      ZZN    C28 H22 F1 N7 O2

RESIDUE   ZZO     60
CONECT      CAT    4 CAL HAT1 HAT2 HAT3
CONECT      CAL    3 CAT  CAM  CAK
CONECT      CAM    3 CAL  CAE  HAM
CONECT      CAE    3 CAM  CAD  HAE
CONECT      CAD    3 CAE  CAC  HAD
CONECT      CAC    3 CAD  CAK  HAC
CONECT      CAK    3 CAL  CAC  NAJ
CONECT      NAJ    3 CAK  CAI  CAR
CONECT      CAI    3 NAJ  OAB  CAH
CONECT      OAB    1 CAI
CONECT      CAH    3 CAI  CAG  CAP
CONECT      CAG    3 CAH  CAA  CAF
CONECT      CAA    4 CAG HAA1 HAA2 HAA3
CONECT      CAF    3 CAG  CAN  HAF
CONECT      CAN    3 CAF  CAO  HAN
CONECT      CAO    3 CAN  CAP  HAO
CONECT      CAP    3 CAH  CAO  NAQ
CONECT      NAQ    2 CAP  CAR
CONECT      CAR    3 NAJ  NAQ  CAS
CONECT      CAS    4 CAR  NAV HAS1 HAS2
CONECT      NAV    3 CAS  NAU  C6
CONECT      NAU    2 NAV  CAZ
CONECT      C6     3 NAV  N1   C5
CONECT      N1     2 C6   C2
CONECT      C2     3 N1   N3   H2
CONECT      N3     2 C2   C4
CONECT      C4     3 N3   NBG  C5
CONECT      NBG    3 C4  HBG1 HBG2
CONECT      C5     3 C6   C4   CAZ
CONECT      CAZ    3 NAU  C5   CBE
CONECT      CBE    3 CAZ  CBD  CBF
CONECT      CBD    3 CBE  CBH  HBD
CONECT      CBH    3 CBD  F    CBI
CONECT      F      1 CBH
CONECT      CBI    3 CBH  OBL  CBJ
CONECT      OBL    2 CBI  HBL
CONECT      CBJ    3 CBI  CBF  HBJ
CONECT      CBF    3 CBE  CBJ  HBF
CONECT     HAT1    1 CAT
CONECT     HAT2    1 CAT
CONECT     HAT3    1 CAT
CONECT      HAM    1 CAM
CONECT      HAE    1 CAE
CONECT      HAD    1 CAD
CONECT      HAC    1 CAC
CONECT     HAA1    1 CAA
CONECT     HAA2    1 CAA
CONECT     HAA3    1 CAA
CONECT      HAF    1 CAF
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAS1    1 CAS
CONECT     HAS2    1 CAS
CONECT      H2     1 C2
CONECT     HBG1    1 NBG
CONECT     HBG2    1 NBG
CONECT      HBD    1 CBD
CONECT      HBF    1 CBF
CONECT      HBL    1 OBL
CONECT      HBJ    1 CBJ
END   
HET    ZZO             60
HETNAM     ZZO 2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,
HETNAM   2 ZZO 4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)q
HETNAM   3 ZZO uinazolin-4(3H)-one
FORMUL      ZZO    C28 H22 F1 N7 O2

RESIDUE   ZZP     51
CONECT      CAY    4 OBE HAY1 HAY2 HAY3
CONECT      OBE    2 CAY  CAK
CONECT      CAK    3 OBE  CBF  CAW
CONECT      CBF    3 CAK  CAZ  HBF
CONECT      CAW    3 CAK  CBB  HAW
CONECT      CBB    3 CAW  OBC  CBA
CONECT      OBC    2 CBB  CBD
CONECT      CBD    4 OBC HBD1 HBD2 HBD3
CONECT      CBA    4 CBB  CAZ HBA1 HBA2
CONECT      CAZ    3 CBF  CBA  NAX
CONECT      NAX    2 CAZ  CAR
CONECT      CAR    3 NAX  NAS  CAM
CONECT      NAS    2 CAR  CAT
CONECT      CAT    3 NAS  CAU  CAO
CONECT      CAU    3 CAT  CAV  HAU
CONECT      CAV    3 CAU  CAQ  HAV
CONECT      CAQ    3 CAV  CAP  HAQ
CONECT      CAP    3 CAQ  CAO  HAP
CONECT      CAO    3 CAT  CAP  NAN
CONECT      NAN    2 CAO  CAM
CONECT      CAM    3 CAR  NAN  NAL
CONECT      NAL    3 CAM  SAI  HAL
CONECT      SAI    4 NAL  OAJ  OAH  CAG
CONECT      OAJ    1 SAI
CONECT      OAH    1 SAI
CONECT      CAG    3 SAI  CAF  CAD
CONECT      CAF    3 CAG  CAE  HAF
CONECT      CAE    3 CAF  CAB  HAE
CONECT      CAB    3 CAE  FAA  CAC
CONECT      FAA    1 CAB
CONECT      CAC    3 CAB  CAD  HAC
CONECT      CAD    3 CAG  CAC  HAD
CONECT     HAY1    1 CAY
CONECT     HAY2    1 CAY
CONECT     HAY3    1 CAY
CONECT      HBF    1 CBF
CONECT      HAW    1 CAW
CONECT     HBA1    1 CBA
CONECT     HBA2    1 CBA
CONECT     HBD1    1 CBD
CONECT     HBD2    1 CBD
CONECT     HBD3    1 CBD
CONECT      HAU    1 CAU
CONECT      HAV    1 CAV
CONECT      HAQ    1 CAQ
CONECT      HAP    1 CAP
CONECT      HAL    1 NAL
CONECT      HAF    1 CAF
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAC    1 CAC
END   
HET    ZZP             51
HETNAM     ZZP N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]A
HETNAM   2 ZZP MINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
FORMUL      ZZP    C22 H19 F1 N4 O4 S1

RESIDUE   ZZQ     57
CONECT      CBC    4 OBB HBC1 HBC2 HBC3
CONECT      OBB    2 CBC  CBG
CONECT      CBG    3 OBB  CBH  CBF
CONECT      CBH    3 CBG  CBE  HBH
CONECT      CBE    3 CBH  CBD  HBE
CONECT      CBD    3 CBE  CAU  HBD
CONECT      CAU    3 CBD  CBF  HAU
CONECT      CBF    3 CBG  CAU  NAT
CONECT      NAT    3 CBF  CAS  CAF
CONECT      CAS    3 NAT  OBA  CAR
CONECT      OBA    1 CAS
CONECT      CAR    3 CAS  CAQ  CAD
CONECT      CAQ    4 CAR  CAP HAQ1 HAQ2
CONECT      CAP    4 CAQ  CAB HAP1 HAP2
CONECT      CAB    4 CAP  CAC HAB1 HAB2
CONECT      CAC    4 CAB  CAD HAC1 HAC2
CONECT      CAD    3 CAR  CAC  NAE
CONECT      NAE    2 CAD  CAF
CONECT      CAF    3 NAT  NAE  SAG
CONECT      SAG    2 CAF  CAH
CONECT      CAH    4 SAG  CAI HAH1 HAH2
CONECT      CAI    3 CAH  OAA  NAJ
CONECT      OAA    1 CAI
CONECT      NAJ    3 CAI  CAK  HAJ
CONECT      CAK    3 NAJ  CAL  CAV
CONECT      CAL    3 CAK  CAM  HAL
CONECT      CAM    3 CAL  NAN  CAX
CONECT      NAN    2 CAM  CAO
CONECT      CAO    3 NAN  CAZ  HAO
CONECT      CAZ    3 CAO  NAY  HAZ
CONECT      NAY    2 CAZ  CAX
CONECT      CAX    3 CAM  NAY  CAW
CONECT      CAW    3 CAX  CAV  HAW
CONECT      CAV    3 CAK  CAW  HAV
CONECT     HBC1    1 CBC
CONECT     HBC2    1 CBC
CONECT     HBC3    1 CBC
CONECT      HBH    1 CBH
CONECT      HBE    1 CBE
CONECT      HBD    1 CBD
CONECT      HAU    1 CAU
CONECT     HAQ1    1 CAQ
CONECT     HAQ2    1 CAQ
CONECT     HAP1    1 CAP
CONECT     HAP2    1 CAP
CONECT     HAB1    1 CAB
CONECT     HAB2    1 CAB
CONECT     HAC1    1 CAC
CONECT     HAC2    1 CAC
CONECT     HAH1    1 CAH
CONECT     HAH2    1 CAH
CONECT      HAJ    1 NAJ
CONECT      HAL    1 CAL
CONECT      HAV    1 CAV
CONECT      HAO    1 CAO
CONECT      HAZ    1 CAZ
CONECT      HAW    1 CAW
END   
HET    ZZQ             57
HETNAM     ZZQ 2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUIN
HETNAM   2 ZZQ AZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
FORMUL      ZZQ    C25 H23 N5 O3 S1

RESIDUE   ZZR     16
CONECT      NAC    2 NAF  CAH
CONECT      NAF    3 NAC  CAI  HAF
CONECT      CAI    3 NAF  NAD  NAJ
CONECT      NAD    2 CAI  CAG
CONECT      CAG    3 NAD  NAA  NAE
CONECT      NAA    3 CAG HAA1 HAA2
CONECT      NAE    3 CAG  NAJ  HAE
CONECT      NAJ    3 CAI  NAE  CAH
CONECT      CAH    3 NAC  NAJ  NAB
CONECT      NAB    3 CAH HAB1 HAB2
CONECT      HAF    1 NAF
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAE    1 NAE
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    ZZR             16
HETNAM     ZZR 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]tri
HETNAM   2 ZZR azol-4-ium
FORMUL      ZZR    C3 H6 N7 1+

RESIDUE   ZZS     13
CONECT      NAA    3 CAG HAA1 HAA2
CONECT      CAG    3 NAA  NAF  NAD
CONECT      NAF    2 CAG  CAH
CONECT      NAD    2 CAG  CAC
CONECT      CAC    3 NAD  NAE  HAC
CONECT      NAE    2 CAC  CAH
CONECT      CAH    3 NAF  NAE  NAB
CONECT      NAB    3 CAH HAB1 HAB2
CONECT     HAA1    1 NAA
CONECT     HAA2    1 NAA
CONECT      HAC    1 CAC
CONECT     HAB1    1 NAB
CONECT     HAB2    1 NAB
END   
HET    ZZS             13
HETNAM     ZZS 1,3,5-TRIAZINE-2,4-DIAMINE
FORMUL      ZZS    C3 H5 N5

RESIDUE   ZZT     21
CONECT      N1     3 C2  H11N H12N
CONECT      C2     3 N1   C3   C8
CONECT      C3     3 C2   C4   H3
CONECT      C4     3 C3   C5   C6
CONECT      C5     4 C4  H51C H52C H53C
CONECT      C6     3 C4   C7   H6
CONECT      C7     3 C6   C8   H7
CONECT      C8     3 C2   C7   O9
CONECT      O9     2 C8   C10
CONECT      C10    4 O9  H101 H102 H103
CONECT     H11N    1 N1
CONECT     H12N    1 N1
CONECT      H3     1 C3
CONECT     H51C    1 C5
CONECT     H52C    1 C5
CONECT     H53C    1 C5
CONECT      H6     1 C6
CONECT      H7     1 C7
CONECT     H101    1 C10
CONECT     H102    1 C10
CONECT     H103    1 C10
END   
HET    ZZT             21
HETNAM     ZZT 2-METHOXY-5-METHYLANILINE
FORMUL      ZZT    C8 H11 N1 O1

RESIDUE   ZZU     27
CONECT      OXT    1 C
CONECT      C      3 OXT  O    CA
CONECT      O      2 C    H
CONECT      CA     4 C    N    CB   HA
CONECT      N      3 CA   HN1  HN2
CONECT      CB     4 CA   OB   CG   HB
CONECT      OB     2 CB   HC
CONECT      CG     4 CB   CD  HG1C HG2C
CONECT      CD     4 CG   NE  HD1C HD2C
CONECT      NE     3 CD   CZ   HE
CONECT      CZ     3 NE   NH2  NH1
CONECT      NH2    2 CZ   HH2
CONECT      NH1    3 CZ  HH11 HH12
CONECT      H      1 O
CONECT      HA     1 CA
CONECT      HN1    1 N
CONECT      HN2    1 N
CONECT      HB     1 CB
CONECT      HC     1 OB
CONECT     HG1C    1 CG
CONECT     HG2C    1 CG
CONECT     HD1C    1 CD
CONECT     HD2C    1 CD
CONECT      HE     1 NE
CONECT      HH2    1 NH2
CONECT     HH11    1 NH1
CONECT     HH12    1 NH1
END   
HET    ZZU             27
HETNAM     ZZU (2S,3S)-3-HYDROXYARGININE
FORMUL      ZZU    C6 H14 N4 O3

RESIDUE   ZZV     47
CONECT      CAA    4 NBA  HAA HAAA HAAB
CONECT      CAB    4 SBC  HAB HABA HABB
CONECT      OAC    1 CAR
CONECT      OAD    1 SBC
CONECT      OAE    1 SBC
CONECT      OAF    2 CAU HOAF
CONECT      FAG    1 CAS
CONECT      CAH    3 CAI  CAN  HAH
CONECT      CAI    3 CAH  NAQ  HAI
CONECT      CAJ    3 CAL  CAS  HAJ
CONECT      CAK    3 CAM  CAS  HAK
CONECT      CAL    3 CAJ  CAT  HAL
CONECT      CAM    3 CAK  CAT  HAM
CONECT      CAN    3 CAH  CAY  HAN
CONECT      CAO    4 CAT  NBB  HAO HAOA
CONECT      CAP    4 CAV  NBB  HAP  H18
CONECT      NAQ    2 CAI  CAZ
CONECT      CAR    3 OAC  CAW  NBB
CONECT      CAS    3 FAG  CAJ  CAK
CONECT      CAT    3 CAL  CAM  CAO
CONECT      CAU    3 OAF  CAW  CAZ
CONECT      CAV    3 CAP  CAW  CAX
CONECT      CAW    3 CAR  CAU  CAV
CONECT      CAX    3 CAV  CAY  NBA
CONECT      CAY    3 CAN  CAX  CAZ
CONECT      CAZ    3 NAQ  CAU  CAY
CONECT      NBA    3 CAA  CAX  SBC
CONECT      NBB    3 CAO  CAP  CAR
CONECT      SBC    4 CAB  OAD  OAE  NBA
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT     HOAF    1 OAF
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT      HAP    1 CAP
CONECT      H18    1 CAP
END   
HET    ZZV             47
HETNAM     ZZV N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-py
HETNAM   2 ZZV rrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
FORMUL      ZZV    C20 H18 F1 N3 O4 S1

RESIDUE   ZZW     39
CONECT      OAA    1 CAQ
CONECT      OAB    2 NAP HOAB
CONECT      FAC    1 CAR
CONECT      CAD    3 CAE  CAJ  HAD
CONECT      CAE    3 CAD  CAK  HAE
CONECT      CAF    3 CAH  CAR  HAF
CONECT      CAG    3 CAI  CAR  HAG
CONECT      CAH    3 CAF  CAS  HAH
CONECT      CAI    3 CAG  CAS  HAI
CONECT      CAJ    3 CAD  CAU  HAJ
CONECT      CAK    3 CAE  CAW  HAK
CONECT      CAL    3 NAO  CAX  HAL
CONECT      CAM    3 CAT  CAV  HAM
CONECT      CAN    4 CAS  NAY  HAN HANA
CONECT      NAO    2 CAL  CAT
CONECT      NAP    3 OAB  CAQ HNAP
CONECT      CAQ    3 OAA  NAP  CAT
CONECT      CAR    3 FAC  CAF  CAG
CONECT      CAS    3 CAH  CAI  CAN
CONECT      CAT    3 CAM  NAO  CAQ
CONECT      CAU    3 CAJ  CAV  CAW
CONECT      CAV    3 CAM  CAU  CAX
CONECT      CAW    3 CAK  CAU  NAY
CONECT      CAX    3 CAL  CAV  NAY
CONECT      NAY    3 CAN  CAW  CAX
CONECT     HOAB    1 OAB
CONECT      HAD    1 CAD
CONECT      HAE    1 CAE
CONECT      HAF    1 CAF
CONECT      HAG    1 CAG
CONECT      HAH    1 CAH
CONECT      HAI    1 CAI
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT     HNAP    1 NAP
END   
HET    ZZW             39
HETNAM     ZZW 9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carbox
HETNAM   2 ZZW amide
FORMUL      ZZW    C19 H14 F1 N3 O2

RESIDUE   ZZX     53
CONECT      CAA    4 CAM  HAA HAAA HAAB
CONECT      CAB    4 NAQ  HAB HABA HABB
CONECT      CAC    4 CBC  HAC HACA HACB
CONECT      OAD    1 CAR
CONECT      OAE    1 CAS
CONECT      OAF    1 CAZ
CONECT      OAG    2 CAW HOAG
CONECT      FAH    1 CAT
CONECT     CLAI    1 CAV
CONECT      CAJ    3 CAK  CAT  HAJ
CONECT      CAK    3 CAJ  CAU  HAK
CONECT      CAL    3 CAU  CAV  HAL
CONECT      CAM    4 CAA  NBD  HAM HAMA
CONECT      CAN    4 CAU  NBE  HAN HANA
CONECT      CAO    4 CBC  NBD  HAO HAOA
CONECT      NAP    2 CAX  NBE
CONECT      NAQ    3 CAB  CAR HNAQ
CONECT      CAR    3 OAD  NAQ  CAX
CONECT      CAS    3 OAE  CAY  NBD
CONECT      CAT    3 FAH  CAJ  CAV
CONECT      CAU    3 CAK  CAL  CAN
CONECT      CAV    3CLAI  CAL  CAT
CONECT      CAW    3 OAG  CAY  CBA
CONECT      CAX    3 NAP  CAR  CBB
CONECT      CAY    3 CAS  CAW  NBF
CONECT      CAZ    3 OAF  CBA  NBE
CONECT      CBA    3 CAW  CAZ  CBB
CONECT      CBB    3 CAX  CBA  NBF
CONECT      CBC    4 CAC  CAO  NBF  HBC
CONECT      NBD    3 CAM  CAO  CAS
CONECT      NBE    3 CAN  NAP  CAZ
CONECT      NBF    3 CAY  CBB  CBC
CONECT      HAA    1 CAA
CONECT     HAAA    1 CAA
CONECT     HAAB    1 CAA
CONECT      HAB    1 CAB
CONECT     HABA    1 CAB
CONECT     HABB    1 CAB
CONECT      HAC    1 CAC
CONECT     HACA    1 CAC
CONECT     HACB    1 CAC
CONECT     HOAG    1 OAG
CONECT      HAJ    1 CAJ
CONECT      HAK    1 CAK
CONECT      HAL    1 CAL
CONECT      HAM    1 CAM
CONECT     HAMA    1 CAM
CONECT      HAN    1 CAN
CONECT     HANA    1 CAN
CONECT      HAO    1 CAO
CONECT     HAOA    1 CAO
CONECT     HNAQ    1 NAQ
CONECT      HBC    1 CBC
END   
HET    ZZX             53
HETNAM     ZZX (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6
HETNAM   2 ZZX -dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2'
HETNAM   3 ZZX :1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide
FORMUL      ZZX    C21 H21 Cl1 F1 N5 O4

RESIDUE   ZZY     34
CONECT      O11    1 C10
CONECT      C10    3 O11  N12  C5
CONECT      N12    3 C10 H121 H122
CONECT      C5     3 C10  C3   C6
CONECT      C3     3 C5   C1   H3
CONECT      C1     3 C3   C2   N9
CONECT      C6     3 C5   N4   H6
CONECT      N4     2 C6   C2
CONECT      C2     3 C1   N4   C8
CONECT      C8     3 C2   C7   H8
CONECT      C7     3 C8   N9   H7
CONECT      N9     3 C1   C7   S13
CONECT      S13    4 N9   O16  O15  C14
CONECT      O16    1 S13
CONECT      O15    1 S13
CONECT      C14    3 S13  C21  C20
CONECT      C21    3 C14  N22  C19
CONECT      N22    3 C21  O23  O24
CONECT      O23    1 N22
CONECT      O24    1 N22
CONECT      C20    3 C14  C18  H20
CONECT      C18    3 C20  C17  H18
CONECT      C17    3 C18  C19  H17
CONECT      C19    3 C21  C17  H19
CONECT     H121    1 N12
CONECT     H122    1 N12
CONECT      H3     1 C3
CONECT      H6     1 C6
CONECT      H8     1 C8
CONECT      H7     1 C7
CONECT      H20    1 C20
CONECT      H19    1 C19
CONECT      H18    1 C18
CONECT      H17    1 C17
END   
HET    ZZY             34
HETNAM     ZZY 1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6
HETNAM   2 ZZY -CARBOXAMIDE
FORMUL      ZZY    C14 H10 N4 O5 S1

RESIDUE   ZZZ     23
CONECT      C7     4 N8   C6  H7C1 H7C2
CONECT      N8     3 C7   C9   H8
CONECT      C9     3 N8   N1   C10
CONECT      N1     2 C9   C2
CONECT      C2     3 N1   N2   N3
CONECT      N2     3 C2  H2N1 H2N2
CONECT      C10    3 C9   C4   N5
CONECT      C4     3 C10  N3   O4
CONECT      N3     3 C2   C4   H3
CONECT      O4     1 C4
CONECT      N5     3 C10  C6   H5
CONECT      C6     4 C7   N5   C6A  H6
CONECT      C6A    3 C6   O6A  H6A
CONECT      O6A    1 C6A
CONECT     H7C1    1 C7
CONECT     H7C2    1 C7
CONECT      H8     1 N8
CONECT     H2N1    1 N2
CONECT     H2N2    1 N2
CONECT      H3     1 N3
CONECT      H5     1 N5
CONECT      H6     1 C6
CONECT      H6A    1 C6A
END   
HET    ZZZ             23
HETSYN     ZZZ (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CAR
HETSYN   2 ZZZ BALDEHYDE
HETNAM     ZZZ 6-FORMYLTETRAHYDROPTERIN
FORMUL      ZZZ    C7 H9 N5 O2

